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 3gkf_1_Q DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.916 174.900 0.026 0.000 0.946 10 G CA 0.000 45.118 45.100 0.030 0.000 0.502 11 K N 0.698 121.133 120.400 0.058 0.000 2.164 11 K HA 0.499 4.819 4.320 -0.000 0.000 0.258 11 K C -1.631 174.999 176.600 0.050 0.000 0.951 11 K CA -0.780 55.522 56.287 0.024 0.000 0.844 11 K CB 2.002 34.557 32.500 0.091 0.000 1.099 11 K HN 0.063 nan 8.250 nan 0.000 0.435 12 D N 2.546 122.898 120.400 -0.080 0.000 2.440 12 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 12 D C -0.427 175.801 176.300 -0.120 0.000 1.084 12 D CA -0.451 53.543 54.000 -0.010 0.000 0.843 12 D CB 0.500 41.292 40.800 -0.013 0.000 1.097 12 D HN 0.361 nan 8.370 nan 0.000 0.531 13 F N 2.061 122.012 119.950 0.002 0.000 2.765 13 F HA 0.192 4.719 4.527 -0.000 0.000 0.302 13 F C 1.390 177.191 175.800 0.003 0.000 1.111 13 F CA -0.476 57.525 58.000 0.002 0.000 1.359 13 F CB 0.042 39.043 39.000 0.001 0.000 1.097 13 F HN 0.327 nan 8.300 nan 0.000 0.577 14 R N 1.371 121.956 120.500 0.142 0.000 3.188 14 R HA -0.227 4.113 4.340 -0.000 0.000 0.247 14 R C 0.669 177.025 176.300 0.094 0.000 0.918 14 R CA 0.840 56.992 56.100 0.085 0.000 0.629 14 R CB -2.144 28.183 30.300 0.046 0.000 1.087 14 R HN 0.423 nan 8.270 nan 0.000 0.462 15 T N -2.167 112.448 114.554 0.103 0.000 2.962 15 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 15 T C 1.273 176.000 174.700 0.044 0.000 1.088 15 T CA 1.022 63.164 62.100 0.070 0.000 1.127 15 T CB -0.252 68.643 68.868 0.046 0.000 0.883 15 T HN 0.639 nan 8.240 nan 0.000 0.493 16 D N 0.695 121.120 120.400 0.040 0.000 2.312 16 D HA -0.076 4.564 4.640 -0.000 0.000 0.211 16 D C 0.949 177.266 176.300 0.027 0.000 0.964 16 D CA 0.443 54.460 54.000 0.028 0.000 0.877 16 D CB -0.166 40.649 40.800 0.025 0.000 0.924 16 D HN 0.416 nan 8.370 nan 0.000 0.515 17 Q N 1.236 121.056 119.800 0.032 0.000 2.357 17 Q HA 0.327 4.667 4.340 -0.000 0.000 0.266 17 Q C -2.619 173.401 176.000 0.033 0.000 1.021 17 Q CA -1.885 53.935 55.803 0.029 0.000 0.784 17 Q CB 2.469 31.223 28.738 0.027 0.000 1.243 17 Q HN 0.054 nan 8.270 nan 0.000 0.465 18 P HA 0.071 nan 4.420 nan 0.000 0.290 18 P C -1.079 176.238 177.300 0.028 0.000 1.276 18 P CA -0.490 62.627 63.100 0.029 0.000 0.808 18 P CB 1.070 32.783 31.700 0.023 0.000 0.966 19 Q N 2.709 122.528 119.800 0.032 0.000 2.315 19 Q HA 0.053 4.393 4.340 -0.000 0.000 0.289 19 Q C -0.777 175.240 176.000 0.028 0.000 1.044 19 Q CA 0.561 56.383 55.803 0.031 0.000 0.920 19 Q CB 0.403 29.161 28.738 0.034 0.000 1.214 19 Q HN 0.328 nan 8.270 nan 0.000 0.392 20 K N 3.144 123.561 120.400 0.029 0.000 2.422 20 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 20 K C -1.282 175.338 176.600 0.033 0.000 0.933 20 K CA -0.868 55.435 56.287 0.028 0.000 0.798 20 K CB 1.298 33.813 32.500 0.025 0.000 1.238 20 K HN 0.614 nan 8.250 nan 0.000 0.428 21 N N 2.531 121.251 118.700 0.034 0.000 2.458 21 N HA 0.209 4.949 4.740 -0.000 0.000 0.270 21 N C -0.717 174.821 175.510 0.046 0.000 1.102 21 N CA -0.210 52.866 53.050 0.043 0.000 0.967 21 N CB 0.451 38.962 38.487 0.040 0.000 1.078 21 N HN 0.401 nan 8.380 nan 0.000 0.471 22 I N 4.052 124.657 120.570 0.058 0.000 2.452 22 I HA 0.123 4.293 4.170 -0.000 0.000 0.287 22 I C -1.510 174.653 176.117 0.076 0.000 1.079 22 I CA -1.189 60.147 61.300 0.061 0.000 1.387 22 I CB 0.036 38.077 38.000 0.069 0.000 1.404 22 I HN 0.369 nan 8.210 nan 0.000 0.522 23 P HA 0.096 nan 4.420 nan 0.000 0.271 23 P C -0.955 176.412 177.300 0.112 0.000 1.218 23 P CA -0.218 62.925 63.100 0.071 0.000 0.780 23 P CB 0.338 32.054 31.700 0.028 0.000 0.901 24 F N 1.975 121.901 119.950 -0.041 0.000 2.361 24 F HA 0.242 4.769 4.527 0.000 0.000 0.364 24 F C 1.267 177.026 175.800 -0.069 0.000 1.117 24 F CA -0.265 57.698 58.000 -0.062 0.000 1.071 24 F CB 0.855 39.809 39.000 -0.077 0.000 1.188 24 F HN 0.299 nan 8.300 nan 0.000 0.464 25 T N 2.816 117.118 114.554 -0.421 0.000 3.065 25 T HA 0.100 4.450 4.350 -0.000 0.000 0.252 25 T C 0.670 175.171 174.700 -0.332 0.000 1.099 25 T CA -0.186 61.748 62.100 -0.278 0.000 1.063 25 T CB -0.210 68.528 68.868 -0.217 0.000 0.948 25 T HN 0.361 nan 8.240 nan 0.000 0.506 26 L N 2.954 123.830 121.223 -0.578 0.000 2.578 26 L HA 0.173 4.513 4.340 -0.000 0.000 0.279 26 L C 0.547 177.269 176.870 -0.247 0.000 1.227 26 L CA -0.085 54.487 54.840 -0.445 0.000 0.900 26 L CB -0.021 41.724 42.059 -0.524 0.000 1.144 26 L HN 0.212 nan 8.230 nan 0.000 0.496 27 K N 4.849 125.098 120.400 -0.252 0.000 2.419 27 K HA 0.267 4.587 4.320 -0.000 0.000 0.282 27 K C 0.997 177.516 176.600 -0.135 0.000 1.056 27 K CA 0.769 56.950 56.287 -0.176 0.000 1.035 27 K CB -0.204 32.186 32.500 -0.184 0.000 0.921 27 K HN 0.976 nan 8.250 nan 0.000 0.472 28 G N 3.191 111.942 108.800 -0.081 0.000 2.148 28 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 28 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 28 G C 0.307 175.190 174.900 -0.029 0.000 0.981 28 G CA 0.231 45.297 45.100 -0.056 0.000 0.670 28 G HN 0.680 nan 8.290 nan 0.000 0.528 29 C N 0.752 120.059 119.300 0.011 0.000 2.742 29 C HA 0.612 5.072 4.460 -0.000 0.000 0.283 29 C C 2.247 177.324 174.990 0.146 0.000 1.451 29 C CA 0.037 59.098 59.018 0.072 0.000 1.785 29 C CB -0.348 27.478 27.740 0.145 0.000 2.664 29 C HN 0.730 nan 8.230 nan 0.000 0.544 30 G N 0.481 109.340 108.800 0.099 0.000 2.712 30 G HA2 0.278 4.238 3.960 -0.000 0.000 0.212 30 G HA3 0.278 4.238 3.960 -0.000 0.000 0.212 30 G C 0.979 175.889 174.900 0.018 0.000 1.142 30 G CA 0.917 46.080 45.100 0.105 0.000 0.789 30 G HN 0.630 nan 8.290 nan 0.000 0.535 31 A N 0.403 123.215 122.820 -0.013 0.000 2.911 31 A HA 0.692 5.012 4.320 -0.000 0.000 0.304 31 A C -0.015 177.536 177.584 -0.053 0.000 1.144 31 A CA -0.399 51.620 52.037 -0.030 0.000 0.988 31 A CB -0.029 18.960 19.000 -0.019 0.000 1.141 31 A HN 0.197 nan 8.150 nan 0.000 0.552 32 L N -0.319 120.843 121.223 -0.101 0.000 2.334 32 L HA 0.415 4.755 4.340 -0.000 0.000 0.273 32 L C 0.037 176.831 176.870 -0.126 0.000 1.013 32 L CA -1.068 53.705 54.840 -0.113 0.000 0.816 32 L CB 1.590 43.564 42.059 -0.142 0.000 1.278 32 L HN 0.348 nan 8.230 nan 0.000 0.431 33 D N 0.242 120.601 120.400 -0.069 0.000 2.346 33 D HA -0.139 4.501 4.640 -0.000 0.000 0.236 33 D C 0.652 176.939 176.300 -0.020 0.000 1.259 33 D CA 0.403 54.393 54.000 -0.017 0.000 0.898 33 D CB 0.799 41.611 40.800 0.020 0.000 1.178 33 D HN 0.442 nan 8.370 nan 0.000 0.457 34 W N 1.769 122.997 121.300 -0.119 0.000 2.335 34 W HA -0.085 4.575 4.660 0.000 0.000 0.311 34 W C 2.136 178.585 176.519 -0.116 0.000 1.213 34 W CA 1.817 59.083 57.345 -0.131 0.000 1.274 34 W CB -0.509 28.900 29.460 -0.086 0.000 1.148 34 W HN 0.541 nan 8.180 nan 0.000 0.498 35 G N 0.306 109.325 108.800 0.364 0.000 2.418 35 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 35 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 35 G C 1.441 176.329 174.900 -0.021 0.000 1.158 35 G CA 1.177 46.433 45.100 0.259 0.000 0.771 35 G HN 0.383 nan 8.290 nan 0.000 0.545 36 M N -0.014 119.553 119.600 -0.055 0.000 2.117 36 M HA -0.054 4.426 4.480 -0.000 0.000 0.262 36 M C 2.713 178.901 176.300 -0.186 0.000 1.065 36 M CA 1.550 56.794 55.300 -0.093 0.000 1.114 36 M CB -0.111 32.443 32.600 -0.076 0.000 1.361 36 M HN 0.243 nan 8.290 nan 0.000 0.408 37 Q N -1.054 118.530 119.800 -0.358 0.000 2.170 37 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 37 Q C 2.182 177.921 176.000 -0.435 0.000 0.976 37 Q CA 1.690 57.152 55.803 -0.568 0.000 0.858 37 Q CB -0.202 27.848 28.738 -1.145 0.000 0.907 37 Q HN 0.579 nan 8.270 nan 0.000 0.433 38 S N 0.451 115.816 115.700 -0.559 0.000 2.368 38 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 38 S C 1.847 176.341 174.600 -0.178 0.000 1.030 38 S CA 1.024 58.920 58.200 -0.506 0.000 0.999 38 S CB 0.064 62.856 63.200 -0.681 0.000 0.844 38 S HN 0.272 nan 8.310 nan 0.000 0.459 39 R N 0.292 120.729 120.500 -0.107 0.000 2.073 39 R HA 0.053 4.393 4.340 -0.000 0.000 0.234 39 R C 2.385 178.697 176.300 0.020 0.000 1.134 39 R CA 1.574 57.658 56.100 -0.027 0.000 0.952 39 R CB -0.508 29.784 30.300 -0.014 0.000 0.850 39 R HN 0.400 nan 8.270 nan 0.000 0.433 40 L N 0.063 121.316 121.223 0.049 0.000 2.079 40 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 40 L C 2.254 179.260 176.870 0.226 0.000 1.081 40 L CA 1.109 56.055 54.840 0.177 0.000 0.752 40 L CB -0.292 41.877 42.059 0.182 0.000 0.896 40 L HN 0.170 nan 8.230 nan 0.000 0.433 41 S N -0.835 114.956 115.700 0.150 0.000 2.428 41 S HA -0.068 4.402 4.470 -0.000 0.000 0.230 41 S C 2.005 176.648 174.600 0.073 0.000 1.014 41 S CA 0.704 58.984 58.200 0.133 0.000 0.957 41 S CB -0.087 63.172 63.200 0.099 0.000 0.784 41 S HN 0.346 nan 8.310 nan 0.000 0.499 42 R N 0.583 121.108 120.500 0.041 0.000 2.075 42 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 42 R C 2.028 178.325 176.300 -0.005 0.000 1.126 42 R CA 1.154 57.263 56.100 0.015 0.000 0.963 42 R CB -0.359 29.942 30.300 0.001 0.000 0.858 42 R HN 0.422 nan 8.270 nan 0.000 0.435 43 I N -0.424 120.139 120.570 -0.012 0.000 2.235 43 I HA -0.120 4.050 4.170 -0.000 0.000 0.241 43 I C 0.323 176.271 176.117 -0.282 0.000 1.085 43 I CA 0.825 62.027 61.300 -0.163 0.000 1.378 43 I CB -0.004 37.865 38.000 -0.218 0.000 1.076 43 I HN -0.085 nan 8.210 nan 0.000 0.415 44 F N 2.138 122.077 119.950 -0.018 0.000 2.391 44 F HA 0.235 4.762 4.527 -0.000 0.000 0.359 44 F C 0.746 176.502 175.800 -0.074 0.000 1.122 44 F CA -0.796 57.175 58.000 -0.048 0.000 1.120 44 F CB 0.122 39.080 39.000 -0.071 0.000 1.142 44 F HN 0.006 nan 8.300 nan 0.000 0.483 45 N N 5.694 124.418 118.700 0.041 0.000 2.359 45 N HA -0.034 4.706 4.740 -0.000 0.000 0.261 45 N C -1.855 173.625 175.510 -0.049 0.000 1.267 45 N CA -0.878 52.159 53.050 -0.022 0.000 0.864 45 N CB 1.277 39.695 38.487 -0.115 0.000 1.063 45 N HN 0.224 nan 8.380 nan 0.000 0.474 46 P HA -0.099 nan 4.420 nan 0.000 0.216 46 P C 1.092 178.329 177.300 -0.104 0.000 1.153 46 P CA 1.262 64.304 63.100 -0.097 0.000 0.848 46 P CB 0.324 31.990 31.700 -0.057 0.000 0.787 47 K N -0.425 119.933 120.400 -0.071 0.000 2.002 47 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 47 K C 2.080 178.623 176.600 -0.095 0.000 1.048 47 K CA 2.335 58.584 56.287 -0.064 0.000 0.930 47 K CB -1.614 30.870 32.500 -0.026 0.000 0.714 47 K HN 0.318 nan 8.250 nan 0.000 0.438 48 T N -3.104 111.363 114.554 -0.144 0.000 3.044 48 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 48 T C 1.242 175.842 174.700 -0.166 0.000 1.081 48 T CA 0.768 62.760 62.100 -0.180 0.000 1.040 48 T CB 0.269 68.944 68.868 -0.322 0.000 0.962 48 T HN 0.366 nan 8.240 nan 0.000 0.506 49 G N 1.274 109.988 108.800 -0.143 0.000 2.198 49 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 49 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 49 G C -0.151 174.756 174.900 0.011 0.000 1.025 49 G CA 0.586 45.624 45.100 -0.103 0.000 0.769 49 G HN 0.753 nan 8.290 nan 0.000 0.507 50 K N -1.487 118.909 120.400 -0.007 0.000 2.495 50 K HA 0.812 5.132 4.320 -0.000 0.000 0.268 50 K C -0.729 175.878 176.600 0.011 0.000 1.008 50 K CA -0.538 55.790 56.287 0.068 0.000 0.882 50 K CB 2.232 34.683 32.500 -0.083 0.000 1.443 50 K HN 0.122 nan 8.250 nan 0.000 0.447 51 T N 0.157 114.734 114.554 0.039 0.000 2.923 51 T HA 0.419 4.769 4.350 -0.000 0.000 0.311 51 T C -1.769 172.957 174.700 0.044 0.000 1.183 51 T CA -0.574 61.516 62.100 -0.017 0.000 1.020 51 T CB 1.338 69.951 68.868 -0.425 0.000 1.165 51 T HN 0.176 nan 8.240 nan 0.000 0.482 52 V N 5.687 125.632 119.914 0.051 0.000 2.328 52 V HA 0.517 4.637 4.120 -0.000 0.000 0.278 52 V C 0.132 176.225 176.094 -0.001 0.000 1.021 52 V CA -0.654 61.650 62.300 0.006 0.000 0.838 52 V CB 1.191 32.986 31.823 -0.047 0.000 0.999 52 V HN 0.874 nan 8.190 nan 0.000 0.447 53 M N 6.250 125.855 119.600 0.008 0.000 2.205 53 M HA 0.584 5.064 4.480 -0.000 0.000 0.344 53 M C -1.490 174.869 176.300 0.099 0.000 1.085 53 M CA -0.911 54.401 55.300 0.019 0.000 1.001 53 M CB 1.558 34.143 32.600 -0.024 0.000 1.626 53 M HN 0.573 nan 8.290 nan 0.000 0.442 54 L N 5.800 127.118 121.223 0.158 0.000 2.272 54 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 54 L C -0.934 176.143 176.870 0.346 0.000 1.045 54 L CA 0.068 55.077 54.840 0.281 0.000 0.842 54 L CB 0.722 42.983 42.059 0.337 0.000 1.224 54 L HN 0.755 nan 8.230 nan 0.000 0.430 55 A N 5.224 128.218 122.820 0.290 0.000 2.276 55 A HA 0.652 4.972 4.320 -0.000 0.000 0.316 55 A C -0.536 177.190 177.584 0.237 0.000 1.229 55 A CA -0.481 51.633 52.037 0.127 0.000 0.851 55 A CB -0.038 18.986 19.000 0.041 0.000 1.165 55 A HN 0.746 nan 8.150 nan 0.000 0.513 56 F N 1.183 121.117 119.950 -0.027 0.000 2.688 56 F HA 0.307 4.834 4.527 -0.000 0.000 0.376 56 F C 0.266 176.057 175.800 -0.016 0.000 1.428 56 F CA -0.903 57.057 58.000 -0.066 0.000 1.156 56 F CB 0.535 39.445 39.000 -0.151 0.000 1.141 56 F HN 0.441 nan 8.300 nan 0.000 0.521 57 D N -1.044 119.217 120.400 -0.231 0.000 2.349 57 D HA -0.081 4.559 4.640 -0.000 0.000 0.214 57 D C 1.230 177.620 176.300 0.150 0.000 1.063 57 D CA 0.139 54.086 54.000 -0.089 0.000 0.847 57 D CB -0.684 40.047 40.800 -0.114 0.000 0.933 57 D HN 0.516 nan 8.370 nan 0.000 0.513 58 H N 1.141 120.321 119.070 0.184 0.000 2.456 58 H HA -0.024 4.532 4.556 0.000 0.000 0.296 58 H C 2.202 177.477 175.328 -0.089 0.000 1.079 58 H CA 1.193 57.298 56.048 0.096 0.000 1.322 58 H CB -0.339 29.443 29.762 0.034 0.000 1.388 58 H HN 0.328 nan 8.280 nan 0.000 0.538 59 G N 1.686 110.567 108.800 0.135 0.000 2.532 59 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.222 59 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.222 59 G C 1.562 176.510 174.900 0.079 0.000 1.102 59 G CA 1.065 46.201 45.100 0.060 0.000 0.742 59 G HN 0.651 nan 8.290 nan 0.000 0.577 60 Y N 0.904 121.288 120.300 0.141 0.000 2.274 60 Y HA 0.066 4.616 4.550 0.000 0.000 0.290 60 Y C 1.892 177.963 175.900 0.284 0.000 1.145 60 Y CA 1.128 59.342 58.100 0.191 0.000 1.203 60 Y CB -0.591 37.975 38.460 0.178 0.000 0.984 60 Y HN 0.319 nan 8.280 nan 0.000 0.533 61 F N -1.845 117.880 119.950 -0.375 0.000 2.798 61 F HA 0.467 4.993 4.527 -0.001 0.000 0.328 61 F C 1.336 177.061 175.800 -0.126 0.000 1.098 61 F CA -0.426 57.437 58.000 -0.228 0.000 1.172 61 F CB -0.032 38.758 39.000 -0.351 0.000 1.072 61 F HN -0.030 nan 8.300 nan 0.000 0.555 62 Q N 1.388 120.807 119.800 -0.635 0.000 2.280 62 Q HA 0.375 4.714 4.340 -0.000 0.000 0.228 62 Q C 1.168 177.028 176.000 -0.233 0.000 0.857 62 Q CA 0.290 55.755 55.803 -0.564 0.000 0.939 62 Q CB 1.291 29.578 28.738 -0.751 0.000 1.114 62 Q HN 0.599 nan 8.270 nan 0.000 0.514 63 G N 2.180 110.901 108.800 -0.131 0.000 2.645 63 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.239 63 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.239 63 G C -2.532 172.341 174.900 -0.044 0.000 1.331 63 G CA -0.748 44.320 45.100 -0.055 0.000 0.890 63 G HN 0.101 nan 8.290 nan 0.000 0.572 64 P HA 0.332 nan 4.420 nan 0.000 0.249 64 P C 0.520 177.809 177.300 -0.018 0.000 1.737 64 P CA 0.153 63.247 63.100 -0.008 0.000 1.128 64 P CB 0.137 31.837 31.700 -0.001 0.000 1.942 65 T N 1.778 116.315 114.554 -0.029 0.000 2.855 65 T HA 0.059 4.409 4.350 -0.000 0.000 0.322 65 T C 0.565 175.271 174.700 0.011 0.000 1.088 65 T CA 0.382 62.465 62.100 -0.029 0.000 1.104 65 T CB -0.019 68.819 68.868 -0.051 0.000 0.996 65 T HN 0.237 nan 8.240 nan 0.000 0.549 66 T N 2.497 117.062 114.554 0.018 0.000 2.867 66 T HA 0.383 4.732 4.350 -0.000 0.000 0.297 66 T C 1.507 176.273 174.700 0.110 0.000 0.989 66 T CA 0.480 62.604 62.100 0.039 0.000 1.159 66 T CB 0.211 69.089 68.868 0.018 0.000 0.928 66 T HN 0.967 nan 8.240 nan 0.000 0.538 67 G N 2.557 111.420 108.800 0.104 0.000 2.241 67 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 67 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 67 G C 0.535 175.518 174.900 0.138 0.000 0.998 67 G CA 0.077 45.288 45.100 0.184 0.000 0.621 67 G HN 0.679 nan 8.290 nan 0.000 0.519 68 L N 0.361 121.621 121.223 0.062 0.000 2.910 68 L HA 0.431 4.771 4.340 -0.000 0.000 0.252 68 L C 1.910 178.784 176.870 0.007 0.000 1.195 68 L CA 0.145 54.976 54.840 -0.016 0.000 1.003 68 L CB 0.443 42.489 42.059 -0.022 0.000 1.328 68 L HN 0.094 nan 8.230 nan 0.000 0.540 69 E N 0.962 121.170 120.200 0.013 0.000 2.038 69 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 69 E C 0.593 177.196 176.600 0.004 0.000 1.000 69 E CA 1.166 57.571 56.400 0.008 0.000 0.803 69 E CB 0.119 29.823 29.700 0.006 0.000 0.750 69 E HN 0.161 nan 8.360 nan 0.000 0.448 70 R N 0.849 121.345 120.500 -0.007 0.000 2.443 70 R HA 0.202 4.542 4.340 -0.000 0.000 0.287 70 R C 0.512 176.789 176.300 -0.038 0.000 1.425 70 R CA -0.191 55.901 56.100 -0.014 0.000 1.300 70 R CB 0.622 30.912 30.300 -0.017 0.000 1.129 70 R HN 0.134 nan 8.270 nan 0.000 0.577 71 I N 1.600 122.153 120.570 -0.028 0.000 2.194 71 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 71 I C 1.856 177.918 176.117 -0.091 0.000 1.093 71 I CA 1.675 62.929 61.300 -0.077 0.000 1.355 71 I CB -0.583 37.422 38.000 0.008 0.000 1.046 71 I HN 0.473 nan 8.210 nan 0.000 0.413 72 D N 0.550 120.933 120.400 -0.028 0.000 2.218 72 D HA -0.187 4.453 4.640 -0.000 0.000 0.204 72 D C 2.070 178.330 176.300 -0.066 0.000 0.976 72 D CA 1.302 55.291 54.000 -0.017 0.000 0.853 72 D CB -0.245 40.561 40.800 0.011 0.000 0.939 72 D HN 0.394 nan 8.370 nan 0.000 0.481 73 I N -0.305 120.218 120.570 -0.078 0.000 3.132 73 I HA -0.042 4.128 4.170 -0.000 0.000 0.255 73 I C 2.105 178.152 176.117 -0.118 0.000 1.118 73 I CA 0.048 61.298 61.300 -0.083 0.000 1.463 73 I CB 0.021 37.990 38.000 -0.052 0.000 1.356 73 I HN -0.179 nan 8.210 nan 0.000 0.463 74 N N 0.868 119.502 118.700 -0.110 0.000 2.084 74 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 74 N C 1.597 176.994 175.510 -0.189 0.000 1.030 74 N CA 1.613 54.595 53.050 -0.113 0.000 0.849 74 N CB 0.115 38.559 38.487 -0.072 0.000 1.012 74 N HN 0.159 nan 8.380 nan 0.000 0.423 75 I N -0.302 120.089 120.570 -0.298 0.000 3.265 75 I HA 0.151 4.321 4.170 -0.000 0.000 0.282 75 I C 2.069 177.632 176.117 -0.924 0.000 1.207 75 I CA 0.403 61.403 61.300 -0.499 0.000 1.449 75 I CB -1.423 36.214 38.000 -0.605 0.000 1.121 75 I HN 0.049 nan 8.210 nan 0.000 0.442 76 A N 2.687 125.025 122.820 -0.802 0.000 1.927 76 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 76 A C 0.009 177.089 177.584 -0.840 0.000 1.185 76 A CA 1.981 53.408 52.037 -1.016 0.000 0.639 76 A CB -2.107 16.704 19.000 -0.315 0.000 0.820 76 A HN 0.292 nan 8.150 nan 0.000 0.451 77 P HA -0.087 nan 4.420 nan 0.000 0.222 77 P C 1.269 178.478 177.300 -0.152 0.000 1.147 77 P CA 0.760 63.730 63.100 -0.216 0.000 0.790 77 P CB -0.173 31.453 31.700 -0.125 0.000 0.780 78 L N -2.703 118.334 121.223 -0.310 0.000 2.418 78 L HA -0.032 4.308 4.340 -0.000 0.000 0.218 78 L C 2.248 179.165 176.870 0.079 0.000 1.125 78 L CA 0.700 55.503 54.840 -0.061 0.000 0.835 78 L CB -0.789 41.198 42.059 -0.120 0.000 0.953 78 L HN -0.111 nan 8.230 nan 0.000 0.454 79 F N 1.377 121.336 119.950 0.015 0.000 2.069 79 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 79 F C 2.530 178.302 175.800 -0.048 0.000 1.113 79 F CA 1.257 59.255 58.000 -0.003 0.000 1.214 79 F CB -1.131 37.858 39.000 -0.018 0.000 0.978 79 F HN 0.237 nan 8.300 nan 0.000 0.474 80 E N -0.634 119.580 120.200 0.023 0.000 2.219 80 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 80 E C 1.015 177.453 176.600 -0.271 0.000 0.998 80 E CA 1.750 58.032 56.400 -0.196 0.000 0.818 80 E CB -0.764 28.709 29.700 -0.378 0.000 0.741 80 E HN 0.569 nan 8.360 nan 0.000 0.477 81 H N 0.236 119.346 119.070 0.066 0.000 2.519 81 H HA 0.508 5.064 4.556 0.000 0.000 0.289 81 H C 0.173 175.519 175.328 0.031 0.000 1.040 81 H CA 0.279 56.349 56.048 0.035 0.000 1.165 81 H CB 0.273 30.049 29.762 0.023 0.000 1.462 81 H HN 0.159 nan 8.280 nan 0.000 0.555 82 A N 0.617 123.511 122.820 0.125 0.000 2.337 82 A HA 0.272 4.592 4.320 -0.000 0.000 0.331 82 A C 0.434 178.045 177.584 0.045 0.000 1.137 82 A CA -0.678 51.418 52.037 0.099 0.000 0.807 82 A CB 1.475 20.570 19.000 0.159 0.000 1.250 82 A HN 0.009 nan 8.150 nan 0.000 0.468 83 D N -0.227 120.182 120.400 0.015 0.000 2.137 83 D HA 0.071 4.711 4.640 -0.000 0.000 0.202 83 D C 0.266 176.556 176.300 -0.016 0.000 0.970 83 D CA 1.674 55.674 54.000 0.001 0.000 0.837 83 D CB 0.450 41.252 40.800 0.003 0.000 0.981 83 D HN 0.281 nan 8.370 nan 0.000 0.475 84 V N 0.722 120.624 119.914 -0.021 0.000 2.888 84 V HA 0.346 4.466 4.120 -0.000 0.000 0.309 84 V C -1.489 174.606 176.094 0.001 0.000 1.114 84 V CA -0.802 61.473 62.300 -0.042 0.000 0.940 84 V CB 2.127 33.885 31.823 -0.109 0.000 1.021 84 V HN -0.106 nan 8.190 nan 0.000 0.426 85 L N 6.002 127.219 121.223 -0.011 0.000 2.334 85 L HA 0.682 5.022 4.340 -0.000 0.000 0.275 85 L C -0.271 176.530 176.870 -0.115 0.000 1.036 85 L CA -0.513 54.345 54.840 0.029 0.000 0.807 85 L CB 1.730 43.797 42.059 0.013 0.000 1.231 85 L HN 0.734 nan 8.230 nan 0.000 0.438 86 M N 4.329 123.789 119.600 -0.234 0.000 2.151 86 M HA 0.564 5.044 4.480 -0.000 0.000 0.290 86 M C -1.026 174.843 176.300 -0.719 0.000 0.965 86 M CA -0.265 54.819 55.300 -0.360 0.000 0.930 86 M CB 1.256 33.723 32.600 -0.222 0.000 1.560 86 M HN 0.905 nan 8.290 nan 0.000 0.438 87 C N 0.134 119.061 119.300 -0.621 0.000 3.316 87 C HA 0.899 5.359 4.460 -0.000 0.000 0.360 87 C C 0.466 175.277 174.990 -0.297 0.000 1.560 87 C CA -0.277 58.354 59.018 -0.645 0.000 1.229 87 C CB 1.362 28.573 27.740 -0.882 0.000 1.823 87 C HN 0.917 nan 8.230 nan 0.000 0.440 88 T N -0.967 113.481 114.554 -0.177 0.000 2.828 88 T HA 0.353 4.703 4.350 -0.000 0.000 0.290 88 T C 1.129 175.782 174.700 -0.078 0.000 1.019 88 T CA 0.041 62.081 62.100 -0.100 0.000 1.031 88 T CB 0.605 69.461 68.868 -0.019 0.000 1.001 88 T HN 1.098 nan 8.240 nan 0.000 0.531 89 R N 0.390 120.852 120.500 -0.063 0.000 2.148 89 R HA 0.079 4.419 4.340 -0.000 0.000 0.223 89 R C 2.263 178.553 176.300 -0.017 0.000 1.088 89 R CA 1.212 57.285 56.100 -0.045 0.000 0.985 89 R CB -1.139 29.135 30.300 -0.044 0.000 0.880 89 R HN 0.703 nan 8.270 nan 0.000 0.451 90 G N 1.999 110.798 108.800 -0.002 0.000 2.414 90 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 90 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 90 G C 1.497 176.417 174.900 0.033 0.000 1.188 90 G CA 0.653 45.764 45.100 0.019 0.000 0.783 90 G HN 0.143 nan 8.290 nan 0.000 0.537 91 I N 0.461 121.059 120.570 0.047 0.000 2.179 91 I HA -0.079 4.091 4.170 -0.000 0.000 0.242 91 I C 2.712 178.882 176.117 0.088 0.000 1.088 91 I CA 0.785 62.138 61.300 0.090 0.000 1.357 91 I CB -0.889 37.195 38.000 0.140 0.000 1.051 91 I HN 0.148 nan 8.210 nan 0.000 0.409 92 L N 1.215 122.464 121.223 0.042 0.000 1.971 92 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 92 L C 2.785 179.665 176.870 0.017 0.000 1.072 92 L CA 1.981 56.831 54.840 0.016 0.000 0.758 92 L CB -0.585 41.451 42.059 -0.037 0.000 0.889 92 L HN 0.110 nan 8.230 nan 0.000 0.433 93 R N -0.770 119.736 120.500 0.010 0.000 2.096 93 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 93 R C 2.320 178.634 176.300 0.024 0.000 1.127 93 R CA 1.660 57.766 56.100 0.011 0.000 0.968 93 R CB -0.486 29.818 30.300 0.006 0.000 0.861 93 R HN 0.679 nan 8.270 nan 0.000 0.440 94 S N -0.042 115.680 115.700 0.037 0.000 2.377 94 S HA -0.057 4.413 4.470 -0.000 0.000 0.223 94 S C 1.873 176.505 174.600 0.053 0.000 1.030 94 S CA 1.037 59.261 58.200 0.041 0.000 0.970 94 S CB 0.027 63.254 63.200 0.044 0.000 0.830 94 S HN 0.261 nan 8.310 nan 0.000 0.473 95 V N -1.712 118.248 119.914 0.077 0.000 3.382 95 V HA 0.517 4.637 4.120 -0.000 0.000 0.296 95 V C -0.154 176.025 176.094 0.143 0.000 1.529 95 V CA -0.617 61.742 62.300 0.098 0.000 1.048 95 V CB 0.190 32.074 31.823 0.101 0.000 0.878 95 V HN 0.246 nan 8.190 nan 0.000 0.442 96 V N 2.964 122.944 119.914 0.109 0.000 2.350 96 V HA 0.484 4.604 4.120 -0.000 0.000 0.276 96 V C -2.436 173.672 176.094 0.023 0.000 1.028 96 V CA -1.732 60.603 62.300 0.058 0.000 0.860 96 V CB 1.088 32.873 31.823 -0.063 0.000 0.990 96 V HN 0.277 nan 8.190 nan 0.000 0.453 97 P HA 0.228 nan 4.420 nan 0.000 0.271 97 P C -2.099 175.198 177.300 -0.004 0.000 1.220 97 P CA -1.386 61.738 63.100 0.040 0.000 0.768 97 P CB 0.498 32.245 31.700 0.078 0.000 0.848 98 P HA -0.219 nan 4.420 nan 0.000 0.216 98 P C 1.076 178.368 177.300 -0.013 0.000 1.150 98 P CA 1.673 64.763 63.100 -0.017 0.000 0.843 98 P CB -0.267 31.429 31.700 -0.007 0.000 0.787 99 A N -1.171 121.651 122.820 0.003 0.000 2.248 99 A HA -0.089 4.231 4.320 -0.000 0.000 0.210 99 A C 1.855 179.446 177.584 0.011 0.000 1.174 99 A CA 1.447 53.489 52.037 0.008 0.000 0.750 99 A CB -1.613 17.397 19.000 0.016 0.000 0.780 99 A HN 0.190 nan 8.150 nan 0.000 0.478 100 T N 0.133 114.690 114.554 0.005 0.000 2.897 100 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 100 T C 1.072 175.768 174.700 -0.007 0.000 1.084 100 T CA 1.072 63.180 62.100 0.013 0.000 1.123 100 T CB -0.495 68.333 68.868 -0.066 0.000 0.865 100 T HN 0.678 nan 8.240 nan 0.000 0.496 101 N N 0.732 119.419 118.700 -0.020 0.000 2.716 101 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 101 N C -0.295 175.204 175.510 -0.019 0.000 1.033 101 N CA 0.452 53.493 53.050 -0.015 0.000 0.727 101 N CB -0.736 37.750 38.487 -0.001 0.000 0.950 101 N HN 0.422 nan 8.380 nan 0.000 0.541 102 R N -0.136 120.339 120.500 -0.041 0.000 2.740 102 R HA 0.617 4.957 4.340 -0.000 0.000 0.282 102 R C -2.446 173.822 176.300 -0.052 0.000 0.969 102 R CA -1.908 54.170 56.100 -0.038 0.000 0.918 102 R CB 1.132 31.410 30.300 -0.036 0.000 1.175 102 R HN -0.044 nan 8.270 nan 0.000 0.464 103 P HA 0.047 nan 4.420 nan 0.000 0.271 103 P C -1.174 176.085 177.300 -0.068 0.000 1.216 103 P CA -0.409 62.663 63.100 -0.048 0.000 0.776 103 P CB 0.866 32.541 31.700 -0.043 0.000 0.881 104 V N 1.390 121.258 119.914 -0.075 0.000 2.769 104 V HA 0.578 4.698 4.120 -0.000 0.000 0.312 104 V C -0.766 175.270 176.094 -0.097 0.000 1.061 104 V CA -0.874 61.367 62.300 -0.098 0.000 0.931 104 V CB 2.344 34.098 31.823 -0.116 0.000 1.010 104 V HN 0.171 nan 8.190 nan 0.000 0.433 105 V N 6.300 126.143 119.914 -0.118 0.000 2.311 105 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 105 V C 0.217 176.226 176.094 -0.143 0.000 1.022 105 V CA -0.395 61.836 62.300 -0.114 0.000 0.830 105 V CB 1.070 32.825 31.823 -0.112 0.000 1.012 105 V HN 0.843 nan 8.190 nan 0.000 0.452 106 L N 4.964 126.111 121.223 -0.126 0.000 2.410 106 L HA 0.349 4.689 4.340 -0.000 0.000 0.273 106 L C 0.842 177.617 176.870 -0.158 0.000 1.152 106 L CA -0.306 54.449 54.840 -0.142 0.000 0.855 106 L CB 0.647 42.639 42.059 -0.111 0.000 1.129 106 L HN 0.641 nan 8.230 nan 0.000 0.463 107 R N 4.004 124.387 120.500 -0.195 0.000 2.370 107 R HA 0.244 4.584 4.340 -0.000 0.000 0.309 107 R C 0.018 176.176 176.300 -0.236 0.000 1.059 107 R CA 0.490 56.446 56.100 -0.240 0.000 0.981 107 R CB 0.799 30.923 30.300 -0.293 0.000 0.972 107 R HN 0.639 nan 8.270 nan 0.000 0.437 108 A N 3.427 126.114 122.820 -0.223 0.000 2.606 108 A HA 0.266 4.586 4.320 -0.000 0.000 0.290 108 A C -0.346 177.127 177.584 -0.184 0.000 1.174 108 A CA 0.043 51.975 52.037 -0.175 0.000 0.958 108 A CB -0.115 18.812 19.000 -0.122 0.000 1.194 108 A HN 0.804 nan 8.150 nan 0.000 0.526 109 S N -1.553 113.980 115.700 -0.279 0.000 2.677 109 S HA 0.953 5.423 4.470 -0.000 0.000 0.304 109 S C 0.105 174.512 174.600 -0.321 0.000 1.108 109 S CA -0.162 57.901 58.200 -0.228 0.000 0.944 109 S CB 1.984 65.080 63.200 -0.173 0.000 1.127 109 S HN 1.560 nan 8.310 nan 0.000 0.511 110 G N -0.846 107.898 108.800 -0.092 0.000 2.336 110 G HA2 0.607 4.567 3.960 -0.000 0.000 0.286 110 G HA3 0.607 4.567 3.960 -0.000 0.000 0.286 110 G C -0.001 174.968 174.900 0.114 0.000 1.269 110 G CA 0.212 45.363 45.100 0.085 0.000 0.873 110 G HN 2.104 nan 8.290 nan 0.000 0.494 111 A N -1.072 121.829 122.820 0.135 0.000 3.028 111 A HA -0.093 4.227 4.320 -0.000 0.000 0.248 111 A C 0.446 178.067 177.584 0.062 0.000 1.316 111 A CA 1.940 54.021 52.037 0.073 0.000 1.003 111 A CB -2.508 16.502 19.000 0.018 0.000 1.148 111 A HN 2.484 nan 8.150 nan 0.000 0.828 112 N N 0.008 118.783 118.700 0.124 0.000 2.432 112 N HA 0.801 5.540 4.740 -0.000 0.000 0.292 112 N C -0.380 175.227 175.510 0.162 0.000 1.193 112 N CA -0.006 53.099 53.050 0.091 0.000 0.878 112 N CB 1.394 39.904 38.487 0.038 0.000 1.252 112 N HN 0.648 nan 8.380 nan 0.000 0.520 113 S N -0.944 114.839 115.700 0.137 0.000 2.632 113 S HA 0.408 4.878 4.470 -0.000 0.000 0.289 113 S C 1.224 175.925 174.600 0.169 0.000 1.115 113 S CA -1.002 57.285 58.200 0.145 0.000 0.889 113 S CB 0.977 64.223 63.200 0.077 0.000 1.116 113 S HN 0.690 nan 8.310 nan 0.000 0.486 114 I N -1.288 119.356 120.570 0.124 0.000 3.334 114 I HA 0.097 4.266 4.170 -0.000 0.000 0.282 114 I C 0.693 176.849 176.117 0.065 0.000 1.313 114 I CA 0.997 62.359 61.300 0.103 0.000 1.396 114 I CB -0.530 37.475 38.000 0.008 0.000 1.054 114 I HN 0.480 nan 8.210 nan 0.000 0.495 115 L N 1.083 122.338 121.223 0.053 0.000 2.567 115 L HA 0.414 4.754 4.340 -0.000 0.000 0.225 115 L C 1.135 178.030 176.870 0.041 0.000 1.119 115 L CA 0.129 54.992 54.840 0.038 0.000 0.871 115 L CB -0.191 41.886 42.059 0.029 0.000 1.036 115 L HN 0.442 nan 8.230 nan 0.000 0.459 116 A N -0.319 122.532 122.820 0.051 0.000 2.507 116 A HA 0.469 4.789 4.320 -0.000 0.000 0.284 116 A C -0.866 176.748 177.584 0.049 0.000 1.281 116 A CA -0.488 51.577 52.037 0.046 0.000 0.744 116 A CB 0.796 19.818 19.000 0.037 0.000 1.332 116 A HN 0.035 nan 8.150 nan 0.000 0.454 117 E N -0.287 119.945 120.200 0.054 0.000 2.480 117 E HA 0.132 4.482 4.350 -0.000 0.000 0.258 117 E C 0.580 177.178 176.600 -0.003 0.000 0.984 117 E CA 0.075 56.509 56.400 0.057 0.000 0.930 117 E CB 0.492 30.288 29.700 0.160 0.000 0.936 117 E HN 0.641 nan 8.360 nan 0.000 0.466 118 L N 3.940 125.138 121.223 -0.041 0.000 2.093 118 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 118 L C 1.823 178.460 176.870 -0.388 0.000 1.085 118 L CA 2.228 57.000 54.840 -0.114 0.000 0.755 118 L CB -0.467 41.566 42.059 -0.044 0.000 0.904 118 L HN 0.689 nan 8.230 nan 0.000 0.435 119 S N -1.241 114.134 115.700 -0.541 0.000 2.607 119 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 119 S C 1.102 175.466 174.600 -0.395 0.000 0.969 119 S CA 0.073 57.611 58.200 -1.103 0.000 0.927 119 S CB -0.986 61.785 63.200 -0.715 0.000 0.772 119 S HN 0.506 nan 8.310 nan 0.000 0.533 120 N N 2.995 121.524 118.700 -0.285 0.000 2.895 120 N HA 0.165 4.905 4.740 -0.000 0.000 0.277 120 N C -0.760 174.598 175.510 -0.253 0.000 1.185 120 N CA 0.124 52.865 53.050 -0.515 0.000 1.106 120 N CB -0.244 37.876 38.487 -0.610 0.000 1.422 120 N HN 0.548 nan 8.380 nan 0.000 0.521 121 E N 0.207 120.342 120.200 -0.108 0.000 2.221 121 E HA 0.728 5.078 4.350 -0.000 0.000 0.268 121 E C -0.951 175.639 176.600 -0.016 0.000 0.933 121 E CA -1.056 55.350 56.400 0.009 0.000 0.809 121 E CB 1.757 31.548 29.700 0.151 0.000 1.190 121 E HN 0.455 nan 8.360 nan 0.000 0.406 122 A N 1.416 124.228 122.820 -0.014 0.000 2.435 122 A HA 0.533 4.853 4.320 -0.000 0.000 0.296 122 A C -0.709 176.857 177.584 -0.030 0.000 1.147 122 A CA -0.660 51.363 52.037 -0.023 0.000 0.775 122 A CB 1.122 20.105 19.000 -0.027 0.000 1.340 122 A HN 0.368 nan 8.150 nan 0.000 0.427 123 V N 0.898 120.792 119.914 -0.034 0.000 2.585 123 V HA 0.307 4.427 4.120 -0.000 0.000 0.296 123 V C 1.267 177.331 176.094 -0.049 0.000 1.035 123 V CA 1.113 63.385 62.300 -0.048 0.000 1.084 123 V CB 0.938 32.736 31.823 -0.042 0.000 0.953 123 V HN 1.173 nan 8.190 nan 0.000 0.483 124 A N 5.737 128.515 122.820 -0.069 0.000 2.390 124 A HA 0.595 4.915 4.320 -0.000 0.000 0.232 124 A C 0.041 177.592 177.584 -0.055 0.000 1.233 124 A CA 0.214 52.214 52.037 -0.062 0.000 0.907 124 A CB -0.028 18.918 19.000 -0.091 0.000 0.967 124 A HN 0.878 nan 8.150 nan 0.000 0.512 125 L N -3.675 117.515 121.223 -0.056 0.000 2.710 125 L HA 0.656 4.996 4.340 -0.000 0.000 0.260 125 L C -0.390 176.455 176.870 -0.041 0.000 0.993 125 L CA -1.112 53.701 54.840 -0.045 0.000 0.877 125 L CB 0.718 42.746 42.059 -0.051 0.000 1.461 125 L HN 0.073 nan 8.230 nan 0.000 0.413 126 S N 0.434 116.115 115.700 -0.032 0.000 2.584 126 S HA 0.426 4.896 4.470 -0.000 0.000 0.273 126 S C 1.029 175.611 174.600 -0.030 0.000 1.311 126 S CA -0.109 58.075 58.200 -0.028 0.000 1.034 126 S CB 0.918 64.105 63.200 -0.021 0.000 0.939 126 S HN 0.907 nan 8.310 nan 0.000 0.513 127 M N 1.471 121.054 119.600 -0.028 0.000 2.267 127 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 127 M C 1.426 177.712 176.300 -0.023 0.000 1.063 127 M CA 1.975 57.258 55.300 -0.027 0.000 1.090 127 M CB -1.089 31.496 32.600 -0.024 0.000 1.392 127 M HN 0.959 nan 8.290 nan 0.000 0.422 128 D N -0.389 119.999 120.400 -0.020 0.000 2.106 128 D HA -0.246 4.394 4.640 -0.000 0.000 0.191 128 D C 1.666 177.956 176.300 -0.017 0.000 0.997 128 D CA 2.017 56.007 54.000 -0.016 0.000 0.834 128 D CB -0.290 40.502 40.800 -0.014 0.000 0.956 128 D HN 0.514 nan 8.370 nan 0.000 0.448 129 D N -1.036 119.352 120.400 -0.020 0.000 2.194 129 D HA 0.058 4.698 4.640 -0.000 0.000 0.204 129 D C 1.955 178.239 176.300 -0.026 0.000 0.964 129 D CA 1.232 55.219 54.000 -0.022 0.000 0.846 129 D CB -0.339 40.447 40.800 -0.023 0.000 0.962 129 D HN 0.277 nan 8.370 nan 0.000 0.490 130 A N -0.108 122.693 122.820 -0.031 0.000 1.933 130 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 130 A C 2.444 180.011 177.584 -0.028 0.000 1.175 130 A CA 1.376 53.392 52.037 -0.036 0.000 0.628 130 A CB -0.711 18.264 19.000 -0.042 0.000 0.814 130 A HN 0.200 nan 8.150 nan 0.000 0.444 131 V N -0.149 119.752 119.914 -0.021 0.000 2.453 131 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 131 V C 2.595 178.681 176.094 -0.013 0.000 1.048 131 V CA 2.050 64.342 62.300 -0.014 0.000 1.049 131 V CB -0.730 31.087 31.823 -0.010 0.000 0.672 131 V HN 0.675 nan 8.190 nan 0.000 0.457 132 R N -0.153 120.338 120.500 -0.015 0.000 2.152 132 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 132 R C 1.786 178.077 176.300 -0.015 0.000 1.117 132 R CA 1.283 57.375 56.100 -0.013 0.000 0.981 132 R CB -0.106 30.186 30.300 -0.013 0.000 0.870 132 R HN 0.446 nan 8.270 nan 0.000 0.451 133 L N 0.849 122.059 121.223 -0.021 0.000 2.611 133 L HA 0.088 4.428 4.340 -0.000 0.000 0.229 133 L C 0.098 176.953 176.870 -0.026 0.000 1.137 133 L CA -0.202 54.623 54.840 -0.025 0.000 0.901 133 L CB -0.115 41.924 42.059 -0.034 0.000 1.098 133 L HN 0.282 nan 8.230 nan 0.000 0.456 134 N N 0.459 119.148 118.700 -0.019 0.000 2.738 134 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 134 N C -0.276 175.221 175.510 -0.023 0.000 1.047 134 N CA 0.565 53.606 53.050 -0.014 0.000 0.707 134 N CB -0.904 37.576 38.487 -0.012 0.000 0.937 134 N HN 0.202 nan 8.380 nan 0.000 0.545 135 S N -0.634 115.049 115.700 -0.029 0.000 2.603 135 S HA 0.244 4.714 4.470 -0.000 0.000 0.268 135 S C 1.411 175.994 174.600 -0.030 0.000 1.317 135 S CA -0.284 57.892 58.200 -0.039 0.000 1.012 135 S CB 1.449 64.620 63.200 -0.048 0.000 0.926 135 S HN 0.484 nan 8.310 nan 0.000 0.539 136 C N 1.069 120.347 119.300 -0.035 0.000 2.590 136 C HA 0.628 5.088 4.460 -0.000 0.000 0.272 136 C C 1.181 176.158 174.990 -0.022 0.000 1.338 136 C CA 0.218 59.222 59.018 -0.024 0.000 1.746 136 C CB -1.240 26.483 27.740 -0.028 0.000 2.020 136 C HN 0.904 nan 8.230 nan 0.000 0.531 137 A N -0.212 122.586 122.820 -0.036 0.000 2.586 137 A HA 0.670 4.990 4.320 -0.000 0.000 0.290 137 A C -1.264 176.287 177.584 -0.055 0.000 1.086 137 A CA -0.183 51.834 52.037 -0.034 0.000 0.665 137 A CB 0.625 19.613 19.000 -0.020 0.000 1.279 137 A HN 0.575 nan 8.150 nan 0.000 0.423 138 V N -2.149 117.732 119.914 -0.055 0.000 2.680 138 V HA 0.982 5.102 4.120 -0.000 0.000 0.309 138 V C 0.038 176.084 176.094 -0.080 0.000 1.052 138 V CA -0.266 61.990 62.300 -0.074 0.000 0.908 138 V CB 1.060 32.842 31.823 -0.068 0.000 1.001 138 V HN 2.221 nan 8.190 nan 0.000 0.431 139 A N 2.694 125.450 122.820 -0.106 0.000 2.365 139 A HA 1.074 5.394 4.320 -0.000 0.000 0.318 139 A C -0.139 177.362 177.584 -0.140 0.000 1.091 139 A CA -0.164 51.805 52.037 -0.113 0.000 0.763 139 A CB 1.726 20.654 19.000 -0.121 0.000 1.248 139 A HN 2.367 nan 8.150 nan 0.000 0.442 140 A N 1.075 123.819 122.820 -0.126 0.000 2.566 140 A HA 0.760 5.080 4.320 -0.000 0.000 0.292 140 A C -1.213 176.288 177.584 -0.138 0.000 1.112 140 A CA -0.605 51.349 52.037 -0.138 0.000 0.707 140 A CB 1.251 20.187 19.000 -0.107 0.000 1.302 140 A HN 0.713 nan 8.150 nan 0.000 0.409 141 Q N 0.194 119.900 119.800 -0.156 0.000 2.245 141 Q HA 0.521 4.861 4.340 -0.000 0.000 0.256 141 Q C -0.963 174.856 176.000 -0.302 0.000 0.942 141 Q CA -0.503 55.138 55.803 -0.271 0.000 0.896 141 Q CB 2.134 30.645 28.738 -0.378 0.000 1.272 141 Q HN 0.716 nan 8.270 nan 0.000 0.442 142 V N 3.084 122.797 119.914 -0.336 0.000 2.628 142 V HA 0.433 4.553 4.120 -0.000 0.000 0.306 142 V C -1.675 174.247 176.094 -0.286 0.000 1.045 142 V CA -0.444 61.740 62.300 -0.194 0.000 0.905 142 V CB 1.272 33.049 31.823 -0.077 0.000 0.997 142 V HN 0.731 nan 8.190 nan 0.000 0.436 143 Y N 6.519 126.880 120.300 0.101 0.000 2.562 143 Y HA 0.486 5.036 4.550 -0.001 0.000 0.363 143 Y C 0.414 176.401 175.900 0.145 0.000 0.991 143 Y CA -1.065 57.118 58.100 0.138 0.000 1.121 143 Y CB 0.462 38.998 38.460 0.128 0.000 1.159 143 Y HN 0.402 nan 8.280 nan 0.000 0.651 144 I N 0.961 121.681 120.570 0.249 0.000 2.775 144 I HA 0.024 4.194 4.170 -0.000 0.000 0.290 144 I C 1.476 177.766 176.117 0.288 0.000 1.203 144 I CA 1.205 62.636 61.300 0.218 0.000 1.433 144 I CB -0.136 37.938 38.000 0.124 0.000 1.354 144 I HN 0.825 nan 8.210 nan 0.000 0.579 145 G N 4.414 113.333 108.800 0.197 0.000 2.253 145 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.251 145 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.251 145 G C 0.532 175.489 174.900 0.095 0.000 0.998 145 G CA 0.407 45.593 45.100 0.142 0.000 0.621 145 G HN 0.613 nan 8.290 nan 0.000 0.524 146 S N -0.529 115.252 115.700 0.135 0.000 2.686 146 S HA 0.472 4.941 4.470 -0.000 0.000 0.270 146 S C 1.259 175.864 174.600 0.009 0.000 1.194 146 S CA 0.353 58.596 58.200 0.071 0.000 0.990 146 S CB 1.713 64.963 63.200 0.083 0.000 1.029 146 S HN 0.471 nan 8.310 nan 0.000 0.560 147 E N -0.374 119.779 120.200 -0.078 0.000 2.153 147 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 147 E C -0.177 176.209 176.600 -0.357 0.000 0.988 147 E CA 1.360 57.609 56.400 -0.252 0.000 0.811 147 E CB -0.043 29.426 29.700 -0.385 0.000 0.746 147 E HN 0.696 nan 8.360 nan 0.000 0.466 148 Y N 0.588 120.892 120.300 0.006 0.000 2.774 148 Y HA 0.185 4.735 4.550 -0.000 0.000 0.305 148 Y C 1.332 177.298 175.900 0.110 0.000 1.067 148 Y CA -0.294 57.831 58.100 0.042 0.000 1.304 148 Y CB 0.255 38.711 38.460 -0.007 0.000 1.209 148 Y HN 0.136 nan 8.280 nan 0.000 0.543 149 E N -0.135 120.190 120.200 0.208 0.000 2.153 149 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 149 E C 1.542 178.270 176.600 0.212 0.000 0.988 149 E CA 1.556 58.092 56.400 0.227 0.000 0.811 149 E CB 0.078 29.883 29.700 0.174 0.000 0.746 149 E HN 0.707 nan 8.360 nan 0.000 0.466 150 H N 0.348 119.484 119.070 0.110 0.000 2.299 150 H HA -0.124 4.432 4.556 -0.000 0.000 0.302 150 H C 2.173 177.561 175.328 0.100 0.000 1.078 150 H CA 2.319 58.419 56.048 0.086 0.000 1.323 150 H CB -0.162 29.639 29.762 0.065 0.000 1.381 150 H HN 0.076 nan 8.280 nan 0.000 0.498 151 Q N 0.544 120.431 119.800 0.144 0.000 2.135 151 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 151 Q C 2.557 178.581 176.000 0.039 0.000 0.981 151 Q CA 2.083 57.926 55.803 0.066 0.000 0.856 151 Q CB -0.618 28.216 28.738 0.160 0.000 0.902 151 Q HN 0.622 nan 8.270 nan 0.000 0.425 152 S N -0.788 114.986 115.700 0.123 0.000 2.368 152 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 152 S C 1.998 176.612 174.600 0.024 0.000 1.030 152 S CA 1.401 59.676 58.200 0.125 0.000 0.999 152 S CB -0.619 62.739 63.200 0.263 0.000 0.844 152 S HN 0.452 nan 8.310 nan 0.000 0.459 153 I N 1.600 122.165 120.570 -0.009 0.000 2.286 153 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 153 I C 2.757 178.824 176.117 -0.083 0.000 1.104 153 I CA 1.109 62.382 61.300 -0.046 0.000 1.397 153 I CB -0.286 37.686 38.000 -0.046 0.000 1.072 153 I HN 0.222 nan 8.210 nan 0.000 0.417 154 K N 0.752 121.065 120.400 -0.146 0.000 2.113 154 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 154 K C 1.886 178.442 176.600 -0.074 0.000 1.047 154 K CA 1.547 57.752 56.287 -0.138 0.000 0.928 154 K CB -0.251 32.141 32.500 -0.180 0.000 0.716 154 K HN 0.301 nan 8.250 nan 0.000 0.446 155 N N 0.939 119.607 118.700 -0.053 0.000 2.084 155 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 155 N C 1.706 177.188 175.510 -0.047 0.000 1.030 155 N CA 1.007 54.033 53.050 -0.041 0.000 0.849 155 N CB -0.217 38.254 38.487 -0.026 0.000 1.012 155 N HN 0.078 nan 8.380 nan 0.000 0.423 156 I N 1.395 121.936 120.570 -0.048 0.000 2.179 156 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 156 I C 2.269 178.359 176.117 -0.045 0.000 1.088 156 I CA 0.745 62.016 61.300 -0.049 0.000 1.357 156 I CB -0.998 36.973 38.000 -0.048 0.000 1.051 156 I HN 0.096 nan 8.210 nan 0.000 0.409 157 I N 0.472 121.014 120.570 -0.047 0.000 2.118 157 I HA -0.389 3.781 4.170 -0.000 0.000 0.241 157 I C 2.750 178.845 176.117 -0.036 0.000 1.070 157 I CA 1.771 63.046 61.300 -0.041 0.000 1.327 157 I CB -0.331 37.641 38.000 -0.046 0.000 1.034 157 I HN 0.371 nan 8.210 nan 0.000 0.405 158 Q N 1.018 120.795 119.800 -0.038 0.000 2.170 158 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 158 Q C 2.271 178.252 176.000 -0.032 0.000 0.976 158 Q CA 1.473 57.257 55.803 -0.032 0.000 0.858 158 Q CB -0.090 28.629 28.738 -0.032 0.000 0.907 158 Q HN 0.534 nan 8.270 nan 0.000 0.433 159 L N 0.015 121.215 121.223 -0.038 0.000 2.093 159 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 159 L C 2.354 179.204 176.870 -0.034 0.000 1.085 159 L CA 0.606 55.423 54.840 -0.039 0.000 0.755 159 L CB -0.185 41.846 42.059 -0.047 0.000 0.904 159 L HN 0.176 nan 8.230 nan 0.000 0.435 160 V N -0.553 119.341 119.914 -0.033 0.000 2.358 160 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 160 V C 2.040 178.120 176.094 -0.024 0.000 1.047 160 V CA 1.631 63.914 62.300 -0.029 0.000 1.035 160 V CB -0.466 31.339 31.823 -0.029 0.000 0.658 160 V HN 0.391 nan 8.190 nan 0.000 0.452 161 D N 0.611 120.997 120.400 -0.023 0.000 2.149 161 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 161 D C 2.155 178.444 176.300 -0.018 0.000 0.990 161 D CA 1.754 55.743 54.000 -0.019 0.000 0.839 161 D CB -0.179 40.610 40.800 -0.018 0.000 0.948 161 D HN 0.461 nan 8.370 nan 0.000 0.460 162 A N 0.208 123.015 122.820 -0.020 0.000 1.935 162 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 162 A C 2.321 179.894 177.584 -0.018 0.000 1.178 162 A CA 1.539 53.565 52.037 -0.019 0.000 0.640 162 A CB -0.707 18.280 19.000 -0.022 0.000 0.825 162 A HN 0.280 nan 8.150 nan 0.000 0.447 163 G N -0.826 107.962 108.800 -0.021 0.000 2.422 163 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 163 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 163 G C 1.442 176.333 174.900 -0.016 0.000 1.140 163 G CA 1.123 46.211 45.100 -0.020 0.000 0.775 163 G HN 0.311 nan 8.290 nan 0.000 0.545 164 M N 0.549 120.139 119.600 -0.016 0.000 2.229 164 M HA 0.070 4.550 4.480 -0.000 0.000 0.264 164 M C 2.254 178.548 176.300 -0.010 0.000 1.063 164 M CA 0.904 56.196 55.300 -0.014 0.000 1.114 164 M CB -0.660 31.930 32.600 -0.015 0.000 1.387 164 M HN 0.216 nan 8.290 nan 0.000 0.420 165 K N -0.926 119.468 120.400 -0.010 0.000 2.362 165 K HA -0.028 4.291 4.320 -0.000 0.000 0.200 165 K C 1.671 178.269 176.600 -0.004 0.000 1.046 165 K CA 0.752 57.034 56.287 -0.007 0.000 0.952 165 K CB 0.304 32.799 32.500 -0.008 0.000 0.753 165 K HN 0.145 nan 8.250 nan 0.000 0.466 166 V N -0.825 119.087 119.914 -0.005 0.000 3.411 166 V HA 0.168 4.288 4.120 -0.000 0.000 0.287 166 V C 0.458 176.555 176.094 0.005 0.000 1.543 166 V CA 0.684 62.984 62.300 -0.000 0.000 1.028 166 V CB 1.104 32.925 31.823 -0.005 0.000 0.840 166 V HN 0.481 nan 8.190 nan 0.000 0.435 167 G N 1.308 110.109 108.800 0.002 0.000 2.131 167 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.223 167 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.223 167 G C -0.103 174.794 174.900 -0.004 0.000 0.990 167 G CA 0.400 45.502 45.100 0.004 0.000 0.671 167 G HN 0.439 nan 8.290 nan 0.000 0.521 168 M N 1.690 121.284 119.600 -0.009 0.000 2.080 168 M HA 0.600 5.080 4.480 -0.000 0.000 0.350 168 M C -2.303 173.988 176.300 -0.016 0.000 1.173 168 M CA -2.784 52.508 55.300 -0.013 0.000 1.052 168 M CB 1.129 33.719 32.600 -0.017 0.000 1.577 168 M HN -0.044 nan 8.290 nan 0.000 0.455 169 P HA 0.265 nan 4.420 nan 0.000 0.272 169 P C -1.070 176.221 177.300 -0.014 0.000 1.223 169 P CA -0.282 62.814 63.100 -0.007 0.000 0.784 169 P CB 0.626 32.335 31.700 0.015 0.000 0.923 170 T N 2.486 117.030 114.554 -0.017 0.000 2.829 170 T HA 0.527 4.877 4.350 -0.000 0.000 0.280 170 T C -0.353 174.333 174.700 -0.023 0.000 0.999 170 T CA -0.415 61.668 62.100 -0.028 0.000 0.983 170 T CB 0.630 69.477 68.868 -0.035 0.000 0.968 170 T HN 0.318 nan 8.240 nan 0.000 0.446 171 M N 3.130 122.710 119.600 -0.034 0.000 2.205 171 M HA 0.664 5.144 4.480 -0.000 0.000 0.344 171 M C -0.748 175.519 176.300 -0.055 0.000 1.085 171 M CA -0.838 54.443 55.300 -0.032 0.000 1.001 171 M CB 0.864 33.445 32.600 -0.032 0.000 1.626 171 M HN 0.708 nan 8.290 nan 0.000 0.442 172 A N 5.214 128.003 122.820 -0.053 0.000 2.276 172 A HA 0.647 4.967 4.320 -0.000 0.000 0.316 172 A C -0.868 176.669 177.584 -0.078 0.000 1.229 172 A CA -0.613 51.383 52.037 -0.069 0.000 0.851 172 A CB 0.552 19.515 19.000 -0.061 0.000 1.165 172 A HN 0.647 nan 8.150 nan 0.000 0.513 173 V N 2.612 122.464 119.914 -0.104 0.000 2.427 173 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 173 V C 0.681 176.703 176.094 -0.120 0.000 1.034 173 V CA -0.320 61.912 62.300 -0.113 0.000 0.893 173 V CB 1.399 33.154 31.823 -0.114 0.000 0.982 173 V HN 0.957 nan 8.190 nan 0.000 0.452 174 T N 1.535 116.054 114.554 -0.058 0.000 2.739 174 T HA 0.573 4.923 4.350 -0.000 0.000 0.298 174 T C 0.392 175.182 174.700 0.150 0.000 0.929 174 T CA -0.235 61.893 62.100 0.047 0.000 1.014 174 T CB 0.695 69.683 68.868 0.201 0.000 0.914 174 T HN 0.934 nan 8.240 nan 0.000 0.509 175 G N 2.292 111.078 108.800 -0.023 0.000 2.389 175 G HA2 0.604 4.564 3.960 -0.000 0.000 0.317 175 G HA3 0.604 4.564 3.960 -0.000 0.000 0.317 175 G C -0.643 174.481 174.900 0.373 0.000 1.137 175 G CA -0.733 44.447 45.100 0.134 0.000 0.870 175 G HN 0.803 nan 8.290 nan 0.000 0.496 183 D N -1.304 119.056 120.400 -0.067 0.000 2.506 183 D HA 0.022 4.662 4.640 -0.000 0.000 0.254 183 D C 0.734 177.141 176.300 0.178 0.000 1.089 183 D CA -0.638 53.419 54.000 0.095 0.000 1.050 183 D CB 0.760 41.591 40.800 0.052 0.000 1.221 183 D HN -0.084 nan 8.370 nan 0.000 0.589 184 Q N 0.505 120.426 119.800 0.202 0.000 2.045 184 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 184 Q C 2.036 178.120 176.000 0.139 0.000 0.991 184 Q CA 2.207 58.137 55.803 0.211 0.000 0.851 184 Q CB -0.217 28.597 28.738 0.126 0.000 0.911 184 Q HN 0.702 nan 8.270 nan 0.000 0.418 185 R N -0.802 119.750 120.500 0.088 0.000 2.117 185 R HA -0.233 4.107 4.340 -0.000 0.000 0.243 185 R C 2.258 178.583 176.300 0.041 0.000 1.143 185 R CA 1.818 57.950 56.100 0.053 0.000 0.968 185 R CB -1.115 29.212 30.300 0.046 0.000 0.863 185 R HN 0.415 nan 8.270 nan 0.000 0.444 186 Y N 0.931 121.181 120.300 -0.082 0.000 2.133 186 Y HA -0.146 4.404 4.550 0.001 0.000 0.287 186 Y C 1.757 177.577 175.900 -0.134 0.000 1.134 186 Y CA 1.622 59.621 58.100 -0.168 0.000 1.133 186 Y CB -0.503 37.753 38.460 -0.340 0.000 0.987 186 Y HN -0.021 nan 8.280 nan 0.000 0.502 187 F N 0.031 119.933 119.950 -0.080 0.000 2.269 187 F HA -0.178 4.349 4.527 -0.001 0.000 0.301 187 F C 2.683 178.367 175.800 -0.192 0.000 1.082 187 F CA 1.511 59.409 58.000 -0.170 0.000 1.360 187 F CB -1.091 37.958 39.000 0.082 0.000 1.041 187 F HN 0.018 nan 8.300 nan 0.000 0.512 188 S N 0.347 116.062 115.700 0.026 0.000 2.348 188 S HA -0.196 4.274 4.470 -0.000 0.000 0.221 188 S C 2.111 176.658 174.600 -0.087 0.000 1.033 188 S CA 1.262 59.444 58.200 -0.029 0.000 1.010 188 S CB -0.689 62.498 63.200 -0.021 0.000 0.891 188 S HN 0.327 nan 8.310 nan 0.000 0.442 189 L N 1.629 122.768 121.223 -0.141 0.000 1.990 189 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 189 L C 2.349 179.114 176.870 -0.175 0.000 1.072 189 L CA 2.144 56.894 54.840 -0.150 0.000 0.755 189 L CB -0.825 41.135 42.059 -0.166 0.000 0.889 189 L HN 0.272 nan 8.230 nan 0.000 0.432 190 A N -1.163 121.474 122.820 -0.305 0.000 1.877 190 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 190 A C 2.350 179.874 177.584 -0.099 0.000 1.186 190 A CA 2.465 54.367 52.037 -0.226 0.000 0.620 190 A CB -1.426 17.377 19.000 -0.328 0.000 0.822 190 A HN 0.638 nan 8.150 nan 0.000 0.443 191 T N -1.674 112.841 114.554 -0.065 0.000 2.746 191 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 191 T C 1.980 176.646 174.700 -0.057 0.000 1.039 191 T CA 1.563 63.636 62.100 -0.045 0.000 1.142 191 T CB -0.304 68.538 68.868 -0.042 0.000 0.866 191 T HN 0.383 nan 8.240 nan 0.000 0.444 192 R N 1.560 122.022 120.500 -0.063 0.000 2.073 192 R HA 0.143 4.483 4.340 -0.000 0.000 0.234 192 R C 2.400 178.671 176.300 -0.049 0.000 1.134 192 R CA 1.318 57.384 56.100 -0.056 0.000 0.952 192 R CB -1.048 29.219 30.300 -0.055 0.000 0.850 192 R HN 0.569 nan 8.270 nan 0.000 0.433 193 I N 0.385 120.925 120.570 -0.050 0.000 2.163 193 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 193 I C 2.316 178.411 176.117 -0.037 0.000 1.085 193 I CA 1.497 62.774 61.300 -0.038 0.000 1.347 193 I CB -0.687 37.292 38.000 -0.034 0.000 1.044 193 I HN 0.315 nan 8.210 nan 0.000 0.408 194 A N 0.960 123.754 122.820 -0.042 0.000 1.877 194 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 194 A C 2.577 180.137 177.584 -0.040 0.000 1.186 194 A CA 2.001 54.013 52.037 -0.041 0.000 0.620 194 A CB -0.829 18.144 19.000 -0.045 0.000 0.822 194 A HN 0.449 nan 8.150 nan 0.000 0.443 195 A N -0.509 122.286 122.820 -0.043 0.000 1.902 195 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 195 A C 1.977 179.538 177.584 -0.038 0.000 1.181 195 A CA 2.034 54.045 52.037 -0.043 0.000 0.623 195 A CB -0.487 18.483 19.000 -0.050 0.000 0.818 195 A HN 0.607 nan 8.150 nan 0.000 0.443 196 E N -1.118 119.061 120.200 -0.036 0.000 2.072 196 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 196 E C 1.926 178.510 176.600 -0.027 0.000 0.985 196 E CA 1.324 57.706 56.400 -0.031 0.000 0.801 196 E CB -0.182 29.501 29.700 -0.029 0.000 0.750 196 E HN 0.369 nan 8.360 nan 0.000 0.452 197 M N -1.145 118.439 119.600 -0.028 0.000 2.213 197 M HA 0.032 4.512 4.480 -0.000 0.000 0.263 197 M C 1.630 177.914 176.300 -0.028 0.000 1.062 197 M CA 1.795 57.079 55.300 -0.027 0.000 1.105 197 M CB -0.316 32.266 32.600 -0.030 0.000 1.385 197 M HN 0.385 nan 8.290 nan 0.000 0.417 198 G N -1.975 106.806 108.800 -0.030 0.000 2.870 198 G HA2 0.090 4.050 3.960 -0.000 0.000 0.216 198 G HA3 0.090 4.050 3.960 -0.000 0.000 0.216 198 G C 0.160 175.042 174.900 -0.031 0.000 0.973 198 G CA -0.100 44.982 45.100 -0.029 0.000 0.807 198 G HN 0.725 nan 8.290 nan 0.000 0.573 199 A N 0.264 123.064 122.820 -0.033 0.000 2.488 199 A HA 0.609 4.929 4.320 -0.000 0.000 0.249 199 A C 1.204 178.770 177.584 -0.030 0.000 1.083 199 A CA 0.798 52.816 52.037 -0.032 0.000 0.768 199 A CB 0.518 19.496 19.000 -0.036 0.000 1.017 199 A HN 0.286 nan 8.150 nan 0.000 0.496 200 Q N 0.992 120.779 119.800 -0.022 0.000 2.269 200 Q HA 0.220 4.560 4.340 -0.000 0.000 0.201 200 Q C -0.146 175.845 176.000 -0.014 0.000 0.946 200 Q CA 1.108 56.898 55.803 -0.021 0.000 0.877 200 Q CB 0.082 28.814 28.738 -0.010 0.000 0.963 200 Q HN 0.794 nan 8.270 nan 0.000 0.472 201 I N 0.603 121.179 120.570 0.011 0.000 2.509 201 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 201 I C -0.812 175.311 176.117 0.010 0.000 1.020 201 I CA -1.014 60.313 61.300 0.044 0.000 1.088 201 I CB 1.940 40.017 38.000 0.130 0.000 1.267 201 I HN -0.097 nan 8.210 nan 0.000 0.430 202 I N 4.897 125.470 120.570 0.004 0.000 2.404 202 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 202 I C -0.157 175.950 176.117 -0.017 0.000 0.992 202 I CA -0.636 60.652 61.300 -0.021 0.000 1.149 202 I CB 1.632 39.609 38.000 -0.039 0.000 1.315 202 I HN 0.594 nan 8.210 nan 0.000 0.446 203 K N 3.898 124.268 120.400 -0.050 0.000 2.244 203 K HA 0.663 4.983 4.320 -0.000 0.000 0.260 203 K C -0.601 175.905 176.600 -0.157 0.000 0.951 203 K CA -0.185 56.052 56.287 -0.082 0.000 0.826 203 K CB 1.764 34.208 32.500 -0.093 0.000 1.108 203 K HN 0.776 nan 8.250 nan 0.000 0.433 204 T N 1.815 116.245 114.554 -0.207 0.000 2.645 204 T HA 0.391 4.741 4.350 -0.000 0.000 0.300 204 T C -1.695 172.729 174.700 -0.460 0.000 1.210 204 T CA -0.545 61.353 62.100 -0.336 0.000 1.034 204 T CB 0.255 69.002 68.868 -0.201 0.000 1.537 204 T HN 0.368 nan 8.240 nan 0.000 0.492 205 Y N 0.546 120.624 120.300 -0.370 0.000 2.376 205 Y HA 0.571 5.121 4.550 0.001 0.000 0.325 205 Y C -0.066 175.698 175.900 -0.227 0.000 1.199 205 Y CA -0.709 57.221 58.100 -0.284 0.000 1.206 205 Y CB 0.715 38.989 38.460 -0.309 0.000 1.229 205 Y HN 0.627 nan 8.280 nan 0.000 0.480 206 Y N 1.030 121.299 120.300 -0.051 0.000 2.336 206 Y HA 0.503 5.052 4.550 -0.001 0.000 0.331 206 Y C -0.833 175.028 175.900 -0.065 0.000 1.211 206 Y CA -0.324 57.607 58.100 -0.281 0.000 1.346 206 Y CB 0.703 38.929 38.460 -0.390 0.000 1.271 206 Y HN 0.350 nan 8.280 nan 0.000 0.538 207 V N 6.436 125.770 119.914 -0.966 0.000 2.638 207 V HA 0.130 4.250 4.120 -0.000 0.000 0.306 207 V C 0.268 176.036 176.094 -0.542 0.000 1.052 207 V CA -0.598 61.481 62.300 -0.368 0.000 0.885 207 V CB 1.842 33.692 31.823 0.044 0.000 0.999 207 V HN 0.959 nan 8.190 nan 0.000 0.424 208 E N 2.606 122.771 120.200 -0.058 0.000 2.204 208 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 208 E C 0.817 177.459 176.600 0.069 0.000 0.989 208 E CA 0.929 57.398 56.400 0.115 0.000 0.824 208 E CB 0.308 30.109 29.700 0.169 0.000 0.756 208 E HN 0.405 nan 8.360 nan 0.000 0.477 209 K N -0.832 119.594 120.400 0.043 0.000 2.413 209 K HA 0.302 4.622 4.320 -0.000 0.000 0.257 209 K C -0.351 176.285 176.600 0.060 0.000 0.946 209 K CA 0.281 56.604 56.287 0.061 0.000 0.823 209 K CB 1.426 33.965 32.500 0.064 0.000 1.109 209 K HN 0.175 nan 8.250 nan 0.000 0.427 210 G N 4.067 112.909 108.800 0.070 0.000 2.141 210 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.231 210 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.231 210 G C 0.322 175.263 174.900 0.069 0.000 0.984 210 G CA 0.181 45.320 45.100 0.065 0.000 0.660 210 G HN 0.694 nan 8.290 nan 0.000 0.525 211 F N 1.488 121.372 119.950 -0.110 0.000 2.202 211 F HA -0.034 4.493 4.527 0.001 0.000 0.301 211 F C 2.373 178.138 175.800 -0.058 0.000 1.082 211 F CA 2.394 60.305 58.000 -0.148 0.000 1.313 211 F CB 0.066 38.882 39.000 -0.307 0.000 1.024 211 F HN 0.440 nan 8.300 nan 0.000 0.495 212 E N -0.120 120.079 120.200 -0.002 0.000 2.118 212 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 212 E C 2.284 178.803 176.600 -0.134 0.000 0.992 212 E CA 1.398 57.759 56.400 -0.065 0.000 0.804 212 E CB -0.305 29.404 29.700 0.016 0.000 0.741 212 E HN 0.470 nan 8.360 nan 0.000 0.458 213 R N 0.488 120.932 120.500 -0.093 0.000 2.092 213 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 213 R C 2.463 178.683 176.300 -0.133 0.000 1.119 213 R CA 0.873 56.924 56.100 -0.082 0.000 0.970 213 R CB -0.198 30.081 30.300 -0.036 0.000 0.864 213 R HN 0.188 nan 8.270 nan 0.000 0.440 214 I N -0.128 120.319 120.570 -0.205 0.000 2.142 214 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 214 I C 2.166 178.095 176.117 -0.312 0.000 1.078 214 I CA 1.280 62.430 61.300 -0.250 0.000 1.343 214 I CB -0.381 37.422 38.000 -0.328 0.000 1.046 214 I HN -0.000 nan 8.210 nan 0.000 0.405 215 V N 1.226 120.858 119.914 -0.469 0.000 2.287 215 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 215 V C 2.737 178.711 176.094 -0.200 0.000 1.053 215 V CA 2.167 64.256 62.300 -0.351 0.000 1.027 215 V CB -0.966 30.646 31.823 -0.353 0.000 0.646 215 V HN 0.519 nan 8.190 nan 0.000 0.447 216 A N 0.185 122.906 122.820 -0.165 0.000 1.933 216 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 216 A C 2.308 179.836 177.584 -0.094 0.000 1.175 216 A CA 1.870 53.843 52.037 -0.108 0.000 0.628 216 A CB -1.011 17.941 19.000 -0.082 0.000 0.814 216 A HN 0.573 nan 8.150 nan 0.000 0.444 217 G N -1.954 106.785 108.800 -0.101 0.000 2.650 217 G HA2 0.092 4.052 3.960 -0.000 0.000 0.214 217 G HA3 0.092 4.052 3.960 -0.000 0.000 0.214 217 G C 0.556 175.407 174.900 -0.082 0.000 1.136 217 G CA 0.782 45.834 45.100 -0.081 0.000 0.789 217 G HN 0.501 nan 8.290 nan 0.000 0.536 218 C N 1.996 121.235 119.300 -0.101 0.000 2.307 218 C HA 0.563 5.023 4.460 -0.000 0.000 0.340 218 C C -1.056 173.881 174.990 -0.089 0.000 1.275 218 C CA -1.917 57.044 59.018 -0.094 0.000 1.811 218 C CB 1.574 29.248 27.740 -0.111 0.000 2.372 218 C HN 0.228 nan 8.230 nan 0.000 0.531 219 P HA 0.073 nan 4.420 nan 0.000 0.255 219 P C -0.067 177.184 177.300 -0.082 0.000 1.248 219 P CA 0.685 63.742 63.100 -0.072 0.000 0.807 219 P CB -0.090 31.576 31.700 -0.058 0.000 1.150 220 V N -5.301 114.558 119.914 -0.090 0.000 3.141 220 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 220 V C -3.149 172.868 176.094 -0.128 0.000 1.157 220 V CA -3.382 58.853 62.300 -0.108 0.000 1.041 220 V CB 1.207 32.979 31.823 -0.084 0.000 1.071 220 V HN -0.367 nan 8.190 nan 0.000 0.441 221 P HA 0.363 nan 4.420 nan 0.000 0.266 221 P C -0.714 176.554 177.300 -0.054 0.000 1.195 221 P CA 0.411 63.388 63.100 -0.205 0.000 0.768 221 P CB 0.323 31.706 31.700 -0.530 0.000 0.838 222 I N 2.557 123.122 120.570 -0.008 0.000 2.441 222 I HA 0.328 4.498 4.170 -0.000 0.000 0.295 222 I C -0.456 175.734 176.117 0.121 0.000 0.994 222 I CA -0.827 60.496 61.300 0.038 0.000 1.144 222 I CB 1.850 39.843 38.000 -0.011 0.000 1.314 222 I HN -0.027 nan 8.210 nan 0.000 0.445 223 V N 6.885 126.861 119.914 0.104 0.000 2.680 223 V HA 0.494 4.614 4.120 -0.000 0.000 0.309 223 V C -0.318 175.804 176.094 0.047 0.000 1.052 223 V CA -0.655 61.702 62.300 0.096 0.000 0.908 223 V CB 2.244 34.106 31.823 0.065 0.000 1.001 223 V HN 0.549 nan 8.190 nan 0.000 0.431 224 I N 2.027 122.629 120.570 0.052 0.000 2.412 224 I HA 0.947 5.117 4.170 -0.000 0.000 0.296 224 I C 0.170 176.270 176.117 -0.028 0.000 0.987 224 I CA -0.457 60.850 61.300 0.011 0.000 1.180 224 I CB 1.770 39.806 38.000 0.060 0.000 1.340 224 I HN 0.600 nan 8.210 nan 0.000 0.455 225 A N 4.039 126.784 122.820 -0.125 0.000 2.302 225 A HA 0.624 4.944 4.320 -0.000 0.000 0.285 225 A C 1.173 178.836 177.584 0.131 0.000 1.105 225 A CA 0.010 52.019 52.037 -0.046 0.000 0.816 225 A CB 0.777 19.633 19.000 -0.240 0.000 1.067 225 A HN 1.055 nan 8.150 nan 0.000 0.489 226 G N 0.484 109.387 108.800 0.171 0.000 2.403 226 G HA2 0.419 4.379 3.960 -0.000 0.000 0.216 226 G HA3 0.419 4.379 3.960 -0.000 0.000 0.216 226 G C 1.147 176.169 174.900 0.203 0.000 1.154 226 G CA 0.974 46.164 45.100 0.149 0.000 0.784 226 G HN 2.294 nan 8.290 nan 0.000 0.538 227 G N 0.183 109.164 108.800 0.300 0.000 2.593 227 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.237 227 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.237 227 G C 0.139 175.100 174.900 0.102 0.000 1.312 227 G CA 0.091 45.327 45.100 0.226 0.000 0.896 227 G HN 1.087 nan 8.290 nan 0.000 0.574 228 K N 0.240 120.668 120.400 0.046 0.000 2.380 228 K HA 0.487 4.807 4.320 -0.000 0.000 0.267 228 K C 0.477 177.063 176.600 -0.024 0.000 0.990 228 K CA 0.233 56.524 56.287 0.006 0.000 0.946 228 K CB 0.610 33.109 32.500 -0.000 0.000 0.937 228 K HN 0.671 nan 8.250 nan 0.000 0.491 229 K N 2.359 122.723 120.400 -0.060 0.000 2.489 229 K HA 0.060 4.380 4.320 -0.000 0.000 0.278 229 K C -0.983 175.583 176.600 -0.057 0.000 1.000 229 K CA 0.296 56.530 56.287 -0.088 0.000 1.012 229 K CB 0.174 32.606 32.500 -0.112 0.000 0.903 229 K HN 0.595 nan 8.250 nan 0.000 0.485 230 L N 5.707 126.894 121.223 -0.061 0.000 2.309 230 L HA 0.580 4.920 4.340 -0.000 0.000 0.261 230 L C -2.122 174.719 176.870 -0.048 0.000 1.021 230 L CA -2.786 52.029 54.840 -0.042 0.000 0.823 230 L CB 2.025 44.063 42.059 -0.035 0.000 1.366 230 L HN 0.677 nan 8.230 nan 0.000 0.423 231 P HA 0.026 nan 4.420 nan 0.000 0.265 231 P C -0.305 176.974 177.300 -0.036 0.000 1.193 231 P CA 0.033 63.130 63.100 -0.006 0.000 0.765 231 P CB 0.938 32.655 31.700 0.029 0.000 0.823 232 E N 2.380 122.525 120.200 -0.093 0.000 2.070 232 E HA -0.229 4.120 4.350 -0.000 0.000 0.197 232 E C 2.083 178.618 176.600 -0.109 0.000 1.004 232 E CA 1.333 57.580 56.400 -0.255 0.000 0.805 232 E CB -0.480 28.794 29.700 -0.710 0.000 0.744 232 E HN 0.397 nan 8.360 nan 0.000 0.451 233 R N 0.970 121.546 120.500 0.126 0.000 2.113 233 R HA -0.232 4.108 4.340 -0.000 0.000 0.244 233 R C 1.849 178.195 176.300 0.076 0.000 1.142 233 R CA 1.956 58.223 56.100 0.280 0.000 0.953 233 R CB -0.203 30.260 30.300 0.273 0.000 0.860 233 R HN 0.355 nan 8.270 nan 0.000 0.438 234 E N -0.553 119.663 120.200 0.027 0.000 2.106 234 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 234 E C 1.973 178.551 176.600 -0.037 0.000 0.984 234 E CA 0.964 57.358 56.400 -0.009 0.000 0.806 234 E CB -0.085 29.610 29.700 -0.009 0.000 0.750 234 E HN 0.436 nan 8.360 nan 0.000 0.458 235 A N 1.463 124.250 122.820 -0.056 0.000 1.877 235 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 235 A C 2.219 179.760 177.584 -0.071 0.000 1.186 235 A CA 1.026 53.017 52.037 -0.077 0.000 0.620 235 A CB -0.694 18.244 19.000 -0.103 0.000 0.822 235 A HN 0.119 nan 8.150 nan 0.000 0.443 236 L N -0.772 120.415 121.223 -0.061 0.000 2.042 236 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 236 L C 2.754 179.645 176.870 0.035 0.000 1.076 236 L CA 1.589 56.420 54.840 -0.014 0.000 0.749 236 L CB -0.590 41.470 42.059 0.001 0.000 0.893 236 L HN 0.425 nan 8.230 nan 0.000 0.432 237 E N 0.274 120.481 120.200 0.011 0.000 2.085 237 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 237 E C 2.158 178.749 176.600 -0.015 0.000 0.994 237 E CA 1.754 58.164 56.400 0.017 0.000 0.801 237 E CB -0.143 29.540 29.700 -0.028 0.000 0.743 237 E HN 0.487 nan 8.360 nan 0.000 0.453 238 M N -0.102 119.421 119.600 -0.128 0.000 2.080 238 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 238 M C 2.508 178.617 176.300 -0.320 0.000 1.068 238 M CA 1.783 56.880 55.300 -0.338 0.000 1.109 238 M CB -0.405 32.027 32.600 -0.280 0.000 1.342 238 M HN 0.124 nan 8.290 nan 0.000 0.405 239 C N 0.037 119.255 119.300 -0.135 0.000 2.388 239 C HA -0.234 4.226 4.460 -0.000 0.000 0.277 239 C C 2.320 177.285 174.990 -0.042 0.000 1.210 239 C CA 1.461 60.432 59.018 -0.077 0.000 1.743 239 C CB -1.635 26.101 27.740 -0.006 0.000 2.047 239 C HN 0.928 nan 8.230 nan 0.000 0.458 240 W N 0.988 122.219 121.300 -0.113 0.000 2.321 240 W HA -0.212 4.448 4.660 0.000 0.000 0.306 240 W C 2.565 179.041 176.519 -0.072 0.000 1.217 240 W CA 1.777 59.083 57.345 -0.064 0.000 1.257 240 W CB -0.343 29.091 29.460 -0.044 0.000 1.145 240 W HN 0.351 nan 8.180 nan 0.000 0.509 241 Q N -0.012 119.873 119.800 0.142 0.000 2.050 241 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 241 Q C 2.399 178.342 176.000 -0.095 0.000 0.980 241 Q CA 1.908 57.734 55.803 0.038 0.000 0.840 241 Q CB -1.371 27.314 28.738 -0.088 0.000 0.898 241 Q HN 0.436 nan 8.270 nan 0.000 0.424 242 A N 1.344 124.023 122.820 -0.236 0.000 1.883 242 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 242 A C 2.085 179.693 177.584 0.040 0.000 1.186 242 A CA 1.377 53.361 52.037 -0.088 0.000 0.624 242 A CB -0.543 18.353 19.000 -0.173 0.000 0.822 242 A HN 0.256 nan 8.150 nan 0.000 0.444 243 I N 0.338 120.843 120.570 -0.109 0.000 2.179 243 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 243 I C 2.176 178.162 176.117 -0.217 0.000 1.088 243 I CA 2.104 63.321 61.300 -0.139 0.000 1.357 243 I CB -1.613 36.258 38.000 -0.216 0.000 1.051 243 I HN 0.414 nan 8.210 nan 0.000 0.409 244 D N 0.827 120.954 120.400 -0.455 0.000 2.182 244 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 244 D C 1.800 178.006 176.300 -0.157 0.000 0.986 244 D CA 1.261 54.962 54.000 -0.499 0.000 0.847 244 D CB 0.031 40.258 40.800 -0.956 0.000 0.942 244 D HN 0.411 nan 8.370 nan 0.000 0.467 245 Q N -1.392 118.411 119.800 0.006 0.000 2.222 245 Q HA 0.319 4.659 4.340 -0.000 0.000 0.206 245 Q C 0.857 176.946 176.000 0.150 0.000 0.877 245 Q CA 0.337 56.235 55.803 0.157 0.000 0.958 245 Q CB 0.879 29.849 28.738 0.387 0.000 1.075 245 Q HN 0.361 nan 8.270 nan 0.000 0.483 246 G N 0.315 109.158 108.800 0.071 0.000 2.159 246 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.227 246 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.227 246 G C 0.272 175.201 174.900 0.048 0.000 0.986 246 G CA -0.170 44.944 45.100 0.022 0.000 0.651 246 G HN 0.514 nan 8.290 nan 0.000 0.523 247 A N 0.149 123.070 122.820 0.168 0.000 2.425 247 A HA 0.685 5.005 4.320 -0.000 0.000 0.242 247 A C 1.452 179.094 177.584 0.096 0.000 1.077 247 A CA 1.204 53.350 52.037 0.181 0.000 0.781 247 A CB 0.459 19.638 19.000 0.299 0.000 1.020 247 A HN 0.989 nan 8.150 nan 0.000 0.494 248 S N -0.010 115.761 115.700 0.118 0.000 2.535 248 S HA 0.437 4.907 4.470 -0.000 0.000 0.214 248 S C 0.713 175.459 174.600 0.242 0.000 0.980 248 S CA 0.427 58.722 58.200 0.159 0.000 0.907 248 S CB 0.193 63.479 63.200 0.143 0.000 0.790 248 S HN 1.460 nan 8.310 nan 0.000 0.510 249 G N 0.856 109.761 108.800 0.176 0.000 2.523 249 G HA2 0.517 4.477 3.960 -0.000 0.000 0.291 249 G HA3 0.517 4.477 3.960 -0.000 0.000 0.291 249 G C -1.624 173.318 174.900 0.070 0.000 1.450 249 G CA -0.328 44.833 45.100 0.102 0.000 0.790 249 G HN 0.505 nan 8.290 nan 0.000 0.496 250 V N -1.712 118.226 119.914 0.040 0.000 2.789 250 V HA 0.856 4.976 4.120 -0.000 0.000 0.311 250 V C -1.650 174.461 176.094 0.029 0.000 1.073 250 V CA -0.966 61.352 62.300 0.031 0.000 0.921 250 V CB 2.161 33.994 31.823 0.017 0.000 1.009 250 V HN 0.809 nan 8.190 nan 0.000 0.426 251 D N 5.242 125.665 120.400 0.037 0.000 2.462 251 D HA 0.441 5.081 4.640 -0.000 0.000 0.245 251 D C -0.449 175.909 176.300 0.097 0.000 1.122 251 D CA -0.478 53.562 54.000 0.068 0.000 0.864 251 D CB 1.407 42.244 40.800 0.063 0.000 1.098 251 D HN 0.554 nan 8.370 nan 0.000 0.541 252 M N 3.647 123.307 119.600 0.100 0.000 2.094 252 M HA 0.339 4.819 4.480 -0.000 0.000 0.348 252 M C 1.118 177.530 176.300 0.186 0.000 1.267 252 M CA -0.453 54.902 55.300 0.092 0.000 1.125 252 M CB 0.782 33.397 32.600 0.025 0.000 1.527 252 M HN 0.539 nan 8.290 nan 0.000 0.447 253 G N 3.004 111.964 108.800 0.268 0.000 2.648 253 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.217 253 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.217 253 G C 1.408 176.182 174.900 -0.209 0.000 1.386 253 G CA 0.124 45.611 45.100 0.644 0.000 0.920 253 G HN 0.530 nan 8.290 nan 0.000 0.540 254 R N 0.619 120.804 120.500 -0.525 0.000 2.117 254 R HA -0.016 4.324 4.340 -0.000 0.000 0.243 254 R C 2.268 178.094 176.300 -0.789 0.000 1.143 254 R CA 1.208 56.624 56.100 -1.139 0.000 0.968 254 R CB -0.336 29.717 30.300 -0.411 0.000 0.863 254 R HN 0.276 nan 8.270 nan 0.000 0.444 255 N N -0.061 118.412 118.700 -0.378 0.000 2.585 255 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 255 N C 1.078 176.447 175.510 -0.235 0.000 1.102 255 N CA 0.985 53.890 53.050 -0.243 0.000 0.920 255 N CB 0.233 38.639 38.487 -0.135 0.000 0.963 255 N HN 0.322 nan 8.380 nan 0.000 0.447 256 I N -0.864 119.536 120.570 -0.282 0.000 3.393 256 I HA -0.045 4.125 4.170 -0.000 0.000 0.250 256 I C 1.607 177.659 176.117 -0.108 0.000 1.122 256 I CA 0.203 61.433 61.300 -0.117 0.000 1.484 256 I CB -0.527 37.510 38.000 0.062 0.000 1.468 256 I HN -0.095 nan 8.210 nan 0.000 0.461 257 F N 1.217 121.169 119.950 0.004 0.000 2.333 257 F HA -0.079 4.448 4.527 0.001 0.000 0.300 257 F C 2.277 178.059 175.800 -0.031 0.000 1.083 257 F CA 0.827 58.816 58.000 -0.018 0.000 1.395 257 F CB -0.995 38.003 39.000 -0.004 0.000 1.056 257 F HN 0.065 nan 8.300 nan 0.000 0.529 258 Q N 0.519 120.103 119.800 -0.359 0.000 2.354 258 Q HA 0.043 4.383 4.340 -0.000 0.000 0.203 258 Q C 1.092 177.015 176.000 -0.129 0.000 0.933 258 Q CA 0.256 55.932 55.803 -0.212 0.000 0.901 258 Q CB 0.103 28.662 28.738 -0.299 0.000 1.007 258 Q HN 0.380 nan 8.270 nan 0.000 0.495 259 S N 0.918 116.541 115.700 -0.128 0.000 2.563 259 S HA -0.077 4.393 4.470 -0.000 0.000 0.284 259 S C 0.541 175.123 174.600 -0.031 0.000 1.331 259 S CA -0.363 57.805 58.200 -0.052 0.000 1.047 259 S CB 0.466 63.644 63.200 -0.037 0.000 0.859 259 S HN 0.190 nan 8.310 nan 0.000 0.514 260 D N 1.412 121.803 120.400 -0.015 0.000 2.264 260 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 260 D C 0.200 176.269 176.300 -0.384 0.000 0.966 260 D CA 1.165 55.056 54.000 -0.183 0.000 0.864 260 D CB -0.063 40.610 40.800 -0.212 0.000 0.933 260 D HN 0.631 nan 8.370 nan 0.000 0.499 261 H N -0.711 118.386 119.070 0.045 0.000 2.348 261 H HA 0.188 4.744 4.556 -0.001 0.000 0.232 261 H C -1.764 173.598 175.328 0.057 0.000 1.419 261 H CA -1.379 54.696 56.048 0.045 0.000 1.416 261 H CB 1.595 31.380 29.762 0.038 0.000 1.510 261 H HN -0.030 nan 8.280 nan 0.000 0.507 262 P HA -0.179 nan 4.420 nan 0.000 0.213 262 P C 1.913 179.208 177.300 -0.008 0.000 1.170 262 P CA 0.770 63.882 63.100 0.020 0.000 0.898 262 P CB 0.453 32.151 31.700 -0.004 0.000 0.787 263 V N 0.122 119.998 119.914 -0.064 0.000 2.332 263 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 263 V C 2.479 178.492 176.094 -0.135 0.000 1.055 263 V CA 2.282 64.454 62.300 -0.212 0.000 1.038 263 V CB -1.804 29.836 31.823 -0.305 0.000 0.651 263 V HN 0.107 nan 8.190 nan 0.000 0.450 264 A N -0.561 122.254 122.820 -0.007 0.000 1.883 264 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 264 A C 2.175 179.842 177.584 0.138 0.000 1.186 264 A CA 2.560 54.639 52.037 0.070 0.000 0.624 264 A CB -0.600 18.458 19.000 0.096 0.000 0.822 264 A HN 0.465 nan 8.150 nan 0.000 0.444 265 M N -0.180 119.490 119.600 0.117 0.000 2.080 265 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 265 M C 2.139 178.405 176.300 -0.056 0.000 1.068 265 M CA 1.957 57.215 55.300 -0.070 0.000 1.109 265 M CB -0.708 31.812 32.600 -0.133 0.000 1.342 265 M HN 0.470 nan 8.290 nan 0.000 0.405 266 M N -0.271 119.307 119.600 -0.037 0.000 2.080 266 M HA -0.267 4.213 4.480 -0.000 0.000 0.260 266 M C 1.893 178.183 176.300 -0.016 0.000 1.068 266 M CA 1.829 57.116 55.300 -0.022 0.000 1.109 266 M CB -0.779 31.817 32.600 -0.007 0.000 1.342 266 M HN 0.227 nan 8.290 nan 0.000 0.405 267 K N 0.648 121.036 120.400 -0.021 0.000 2.147 267 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 267 K C 2.136 178.756 176.600 0.033 0.000 1.049 267 K CA 1.447 57.742 56.287 0.013 0.000 0.936 267 K CB -0.490 32.015 32.500 0.009 0.000 0.722 267 K HN 0.316 nan 8.250 nan 0.000 0.446 268 A N 1.702 124.536 122.820 0.024 0.000 1.858 268 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 268 A C 2.516 180.113 177.584 0.021 0.000 1.190 268 A CA 1.628 53.680 52.037 0.025 0.000 0.617 268 A CB -0.786 18.191 19.000 -0.038 0.000 0.827 268 A HN 0.081 nan 8.150 nan 0.000 0.443 269 V N 0.496 120.404 119.914 -0.010 0.000 2.343 269 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 269 V C 2.655 178.741 176.094 -0.013 0.000 1.051 269 V CA 2.040 64.335 62.300 -0.008 0.000 1.036 269 V CB -1.035 30.776 31.823 -0.021 0.000 0.654 269 V HN 0.615 nan 8.190 nan 0.000 0.451 270 Q N 0.344 120.119 119.800 -0.042 0.000 2.112 270 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 270 Q C 2.476 178.444 176.000 -0.053 0.000 0.987 270 Q CA 2.030 57.753 55.803 -0.132 0.000 0.858 270 Q CB -0.555 28.122 28.738 -0.102 0.000 0.905 270 Q HN 0.667 nan 8.270 nan 0.000 0.420 271 A N 0.839 123.709 122.820 0.083 0.000 1.858 271 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 271 A C 2.458 180.135 177.584 0.156 0.000 1.190 271 A CA 1.584 53.734 52.037 0.189 0.000 0.617 271 A CB -0.837 18.266 19.000 0.173 0.000 0.827 271 A HN 0.203 nan 8.150 nan 0.000 0.443 272 V N -0.422 119.569 119.914 0.128 0.000 2.295 272 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 272 V C 2.577 178.716 176.094 0.075 0.000 1.049 272 V CA 2.041 64.432 62.300 0.151 0.000 1.024 272 V CB -0.709 31.207 31.823 0.156 0.000 0.648 272 V HN 0.381 nan 8.190 nan 0.000 0.447 273 V N -0.536 119.412 119.914 0.056 0.000 2.239 273 V HA -0.234 3.886 4.120 -0.000 0.000 0.242 273 V C 2.236 178.391 176.094 0.102 0.000 1.038 273 V CA 2.203 64.550 62.300 0.078 0.000 1.002 273 V CB -0.834 31.076 31.823 0.146 0.000 0.641 273 V HN 0.608 nan 8.190 nan 0.000 0.449 274 H N -1.290 117.662 119.070 -0.196 0.000 2.415 274 H HA -0.008 4.548 4.556 -0.000 0.000 0.297 274 H C 1.991 177.163 175.328 -0.260 0.000 1.048 274 H CA 1.325 57.185 56.048 -0.314 0.000 1.365 274 H CB 0.233 29.649 29.762 -0.576 0.000 1.421 274 H HN 0.489 nan 8.280 nan 0.000 0.533 275 H N -0.576 118.594 119.070 0.167 0.000 2.622 275 H HA 0.098 4.654 4.556 -0.000 0.000 0.269 275 H C 0.729 176.114 175.328 0.095 0.000 0.977 275 H CA -0.049 56.066 56.048 0.111 0.000 1.179 275 H CB 0.614 30.435 29.762 0.099 0.000 1.458 275 H HN 0.357 nan 8.280 nan 0.000 0.531 276 N N 0.540 119.347 118.700 0.178 0.000 2.984 276 N HA -0.161 4.579 4.740 -0.000 0.000 0.227 276 N C -0.207 175.444 175.510 0.235 0.000 0.903 276 N CA 0.483 53.628 53.050 0.158 0.000 0.995 276 N CB -0.566 38.000 38.487 0.133 0.000 1.065 276 N HN 0.364 nan 8.380 nan 0.000 0.585 277 E N 1.304 121.645 120.200 0.235 0.000 2.467 277 E HA -0.025 4.325 4.350 -0.000 0.000 0.264 277 E C 0.889 177.680 176.600 0.319 0.000 1.020 277 E CA 0.663 57.197 56.400 0.223 0.000 0.945 277 E CB 0.489 30.297 29.700 0.178 0.000 0.942 277 E HN 0.366 nan 8.360 nan 0.000 0.449 278 T N -0.476 114.201 114.554 0.205 0.000 2.868 278 T HA 0.323 4.673 4.350 -0.000 0.000 0.292 278 T C 1.326 175.986 174.700 -0.068 0.000 1.028 278 T CA -0.027 62.092 62.100 0.032 0.000 1.059 278 T CB 1.239 70.052 68.868 -0.091 0.000 0.991 278 T HN 0.408 nan 8.240 nan 0.000 0.531 279 A N 2.548 125.143 122.820 -0.375 0.000 1.903 279 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 279 A C 2.015 179.581 177.584 -0.031 0.000 1.191 279 A CA 2.344 54.295 52.037 -0.143 0.000 0.638 279 A CB -1.235 17.618 19.000 -0.244 0.000 0.823 279 A HN 0.945 nan 8.150 nan 0.000 0.451 280 D N -0.667 119.678 120.400 -0.092 0.000 2.087 280 D HA -0.140 4.500 4.640 -0.000 0.000 0.192 280 D C 2.201 178.529 176.300 0.048 0.000 0.993 280 D CA 1.394 55.374 54.000 -0.034 0.000 0.828 280 D CB -0.453 40.293 40.800 -0.090 0.000 0.968 280 D HN 0.439 nan 8.370 nan 0.000 0.448 281 R N 0.706 121.225 120.500 0.032 0.000 2.096 281 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 281 R C 2.314 178.681 176.300 0.110 0.000 1.139 281 R CA 1.407 57.546 56.100 0.065 0.000 0.952 281 R CB -0.553 29.781 30.300 0.058 0.000 0.854 281 R HN 0.157 nan 8.270 nan 0.000 0.436 282 A N 0.920 123.811 122.820 0.118 0.000 1.869 282 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 282 A C 2.068 179.752 177.584 0.168 0.000 1.203 282 A CA 1.790 53.906 52.037 0.131 0.000 0.638 282 A CB -1.173 17.904 19.000 0.128 0.000 0.831 282 A HN 0.560 nan 8.150 nan 0.000 0.450 283 Y N 0.635 120.970 120.300 0.059 0.000 2.151 283 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 283 Y C 2.383 178.372 175.900 0.149 0.000 1.166 283 Y CA 2.309 60.476 58.100 0.112 0.000 1.163 283 Y CB -0.174 38.322 38.460 0.060 0.000 0.974 283 Y HN 0.511 nan 8.280 nan 0.000 0.511 284 E N 0.192 120.657 120.200 0.441 0.000 2.051 284 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 284 E C 2.243 178.924 176.600 0.135 0.000 0.991 284 E CA 1.461 58.029 56.400 0.280 0.000 0.799 284 E CB -0.388 29.394 29.700 0.137 0.000 0.748 284 E HN 0.525 nan 8.360 nan 0.000 0.449 285 L N 0.720 122.004 121.223 0.103 0.000 2.275 285 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 285 L C 2.183 179.070 176.870 0.029 0.000 1.119 285 L CA 1.641 56.510 54.840 0.048 0.000 0.790 285 L CB -1.390 40.701 42.059 0.052 0.000 0.919 285 L HN 0.146 nan 8.230 nan 0.000 0.443 286 Y N 1.503 121.745 120.300 -0.098 0.000 2.053 286 Y HA -0.266 4.284 4.550 -0.001 0.000 0.277 286 Y C 2.492 178.256 175.900 -0.226 0.000 1.159 286 Y CA 2.251 60.217 58.100 -0.223 0.000 1.125 286 Y CB -0.860 37.318 38.460 -0.469 0.000 0.969 286 Y HN 0.169 nan 8.280 nan 0.000 0.492 287 L N -0.263 120.662 121.223 -0.496 0.000 2.083 287 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 287 L C 2.961 179.655 176.870 -0.293 0.000 1.083 287 L CA 1.741 56.289 54.840 -0.487 0.000 0.752 287 L CB -0.904 41.085 42.059 -0.117 0.000 0.899 287 L HN 0.394 nan 8.230 nan 0.000 0.433 288 S N -0.198 115.412 115.700 -0.150 0.000 2.368 288 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 288 S C 1.900 176.427 174.600 -0.121 0.000 1.044 288 S CA 1.742 59.883 58.200 -0.097 0.000 1.062 288 S CB -0.222 62.954 63.200 -0.040 0.000 0.931 288 S HN 0.419 nan 8.310 nan 0.000 0.440 289 E N 1.310 121.431 120.200 -0.133 0.000 2.418 289 E HA 0.094 4.444 4.350 -0.000 0.000 0.197 289 E C 0.848 177.370 176.600 -0.130 0.000 1.026 289 E CA 0.316 56.654 56.400 -0.103 0.000 0.862 289 E CB -0.173 29.490 29.700 -0.061 0.000 0.799 289 E HN 0.629 nan 8.360 nan 0.000 0.518 290 K N 0.000 120.250 120.400 -0.251 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.146 56.287 -0.235 0.000 0.838 290 K CB 0.000 32.158 32.500 -0.570 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543