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 3g68_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTIQDYXLE TPVRXREIIS NADSLFNEVK RTNLKKIIIT GSGTSYHSGV DATA SEQUENCE QVQPYLQNLL DIDVVKXYPF XITEDTFKFD NENTLVVGVS QGGSSYSTYN DATA SEQUENCE AXKLAEDKGC KIASXAGCKN ALIDEISDYI LTVNCGEEKS GAKTKGYYCT DATA SEQUENCE KLNLXLLGLQ IAREKGIISS EKYNEEINKI LDAINRFEAV YKLSKQWIER DATA SEQUENCE NKEKLVNSKE IRIIGHSDIY GDTLEAALKL LETXRIPVTG YEFEEFIHGI DATA SEQUENCE YNAINSDSTI FILDTGKEPR VTKXIDVLSG WTENVFAIGR DVTENDKNLK DATA SEQUENCE IDITDNPYYQ TFNFIVPIQL ICGEIPTLRG VDPSVPKDTR FHXKL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.896 174.900 -0.006 0.000 0.946 0 G CA 0.000 45.108 45.100 0.014 0.000 0.502 3 I N 0.985 121.658 120.570 0.171 0.000 2.151 3 I HA -0.283 3.887 4.170 -0.001 0.000 0.243 3 I C 2.822 179.079 176.117 0.234 0.000 1.080 3 I CA 1.838 63.291 61.300 0.255 0.000 1.339 3 I CB -0.378 37.735 38.000 0.189 0.000 1.039 3 I HN 0.703 nan 8.210 nan 0.000 0.409 4 Q N 0.492 120.398 119.800 0.178 0.000 2.096 4 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 4 Q C 1.875 177.943 176.000 0.113 0.000 0.982 4 Q CA 1.794 57.733 55.803 0.226 0.000 0.850 4 Q CB -0.296 28.574 28.738 0.220 0.000 0.901 4 Q HN 0.444 nan 8.270 nan 0.000 0.422 5 D N -0.681 119.700 120.400 -0.032 0.000 2.116 5 D HA -0.143 4.497 4.640 -0.001 0.000 0.193 5 D C 0.265 176.478 176.300 -0.146 0.000 0.998 5 D CA 1.082 54.978 54.000 -0.173 0.000 0.836 5 D CB -0.222 40.356 40.800 -0.370 0.000 0.951 5 D HN 0.177 nan 8.370 nan 0.000 0.449 9 E N -0.213 119.934 120.200 -0.088 0.000 2.489 9 E HA 0.046 4.396 4.350 -0.001 0.000 0.193 9 E C 1.120 177.634 176.600 -0.143 0.000 1.057 9 E CA 0.907 57.252 56.400 -0.092 0.000 0.866 9 E CB 0.086 29.772 29.700 -0.022 0.000 0.916 9 E HN 0.185 nan 8.360 nan 0.000 0.500 10 T N 1.973 116.389 114.554 -0.230 0.000 2.684 10 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 10 T C -0.790 173.656 174.700 -0.423 0.000 1.036 10 T CA 1.503 63.413 62.100 -0.315 0.000 1.148 10 T CB -0.963 67.659 68.868 -0.410 0.000 0.863 10 T HN 0.237 nan 8.240 nan 0.000 0.436 11 P HA -0.068 nan 4.420 nan 0.000 0.215 11 P C 1.755 178.903 177.300 -0.253 0.000 1.157 11 P CA 0.527 63.374 63.100 -0.421 0.000 0.874 11 P CB -0.261 31.216 31.700 -0.371 0.000 0.790 12 V N -0.962 118.836 119.914 -0.193 0.000 2.515 12 V HA -0.122 3.998 4.120 -0.001 0.000 0.250 12 V C 1.335 177.363 176.094 -0.111 0.000 1.058 12 V CA 1.355 63.577 62.300 -0.130 0.000 1.064 12 V CB -0.560 31.206 31.823 -0.097 0.000 0.675 12 V HN 0.008 nan 8.190 nan 0.000 0.461 16 E N 1.602 121.764 120.200 -0.064 0.000 2.106 16 E HA -0.026 4.324 4.350 -0.001 0.000 0.192 16 E C 1.899 178.485 176.600 -0.024 0.000 0.984 16 E CA 1.051 57.428 56.400 -0.039 0.000 0.806 16 E CB 0.141 29.819 29.700 -0.036 0.000 0.750 16 E HN 0.359 nan 8.360 nan 0.000 0.458 17 I N 0.907 121.460 120.570 -0.027 0.000 2.163 17 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 17 I C 2.423 178.561 176.117 0.034 0.000 1.085 17 I CA 0.994 62.296 61.300 0.004 0.000 1.347 17 I CB -0.255 37.746 38.000 0.002 0.000 1.044 17 I HN 0.046 nan 8.210 nan 0.000 0.408 18 I N -0.222 120.347 120.570 -0.002 0.000 2.163 18 I HA -0.344 3.825 4.170 -0.001 0.000 0.243 18 I C 2.761 178.906 176.117 0.047 0.000 1.085 18 I CA 1.538 62.847 61.300 0.015 0.000 1.347 18 I CB -0.360 37.610 38.000 -0.050 0.000 1.044 18 I HN 0.192 nan 8.210 nan 0.000 0.408 19 S N 0.714 116.425 115.700 0.017 0.000 2.399 19 S HA -0.222 4.248 4.470 -0.001 0.000 0.231 19 S C 1.740 176.360 174.600 0.035 0.000 1.022 19 S CA 1.924 60.138 58.200 0.022 0.000 0.983 19 S CB -0.371 62.828 63.200 -0.000 0.000 0.803 19 S HN 0.421 nan 8.310 nan 0.000 0.480 20 N N 0.567 119.287 118.700 0.033 0.000 2.412 20 N HA 0.272 5.012 4.740 -0.001 0.000 0.184 20 N C 1.407 176.950 175.510 0.056 0.000 1.101 20 N CA 0.785 53.849 53.050 0.024 0.000 0.881 20 N CB -0.237 38.246 38.487 -0.006 0.000 0.969 20 N HN 0.383 nan 8.380 nan 0.000 0.459 21 A N 0.535 123.441 122.820 0.144 0.000 1.883 21 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 21 A C 1.764 179.522 177.584 0.291 0.000 1.186 21 A CA 1.749 53.978 52.037 0.321 0.000 0.624 21 A CB -0.593 18.642 19.000 0.391 0.000 0.822 21 A HN 0.282 nan 8.150 nan 0.000 0.444 22 D N -0.586 119.914 120.400 0.166 0.000 2.149 22 D HA -0.116 4.524 4.640 -0.001 0.000 0.198 22 D C 2.207 178.550 176.300 0.073 0.000 0.990 22 D CA 1.598 55.657 54.000 0.099 0.000 0.839 22 D CB -0.305 40.514 40.800 0.031 0.000 0.948 22 D HN 0.415 nan 8.370 nan 0.000 0.460 23 S N -0.455 115.270 115.700 0.041 0.000 2.362 23 S HA -0.062 4.408 4.470 -0.001 0.000 0.221 23 S C 1.818 176.399 174.600 -0.032 0.000 1.032 23 S CA 0.171 58.375 58.200 0.006 0.000 0.973 23 S CB -0.267 62.928 63.200 -0.008 0.000 0.849 23 S HN 0.113 nan 8.310 nan 0.000 0.465 24 L N 0.716 121.877 121.223 -0.103 0.000 2.012 24 L HA 0.086 4.426 4.340 -0.001 0.000 0.210 24 L C 1.317 177.966 176.870 -0.369 0.000 1.073 24 L CA 1.973 56.627 54.840 -0.310 0.000 0.748 24 L CB -0.697 41.019 42.059 -0.573 0.000 0.891 24 L HN 0.390 nan 8.230 nan 0.000 0.431 25 F N -1.179 118.789 119.950 0.030 0.000 2.693 25 F HA 0.153 4.679 4.527 -0.001 0.000 0.303 25 F C 1.955 177.757 175.800 0.003 0.000 1.097 25 F CA 0.111 58.121 58.000 0.017 0.000 1.330 25 F CB -0.962 38.050 39.000 0.020 0.000 1.067 25 F HN 0.174 nan 8.300 nan 0.000 0.565 26 N N 1.018 119.793 118.700 0.126 0.000 2.205 26 N HA -0.192 4.548 4.740 -0.001 0.000 0.186 26 N C 1.551 177.107 175.510 0.076 0.000 1.015 26 N CA 1.638 54.737 53.050 0.081 0.000 0.862 26 N CB 0.153 38.669 38.487 0.048 0.000 0.986 26 N HN 0.220 nan 8.380 nan 0.000 0.429 27 E N -0.631 119.629 120.200 0.101 0.000 2.045 27 E HA 0.041 4.391 4.350 -0.001 0.000 0.190 27 E C 1.923 178.563 176.600 0.067 0.000 0.968 27 E CA 0.428 56.915 56.400 0.144 0.000 0.813 27 E CB -0.777 29.070 29.700 0.245 0.000 0.780 27 E HN 0.086 nan 8.360 nan 0.000 0.455 28 V N 2.468 122.338 119.914 -0.073 0.000 2.469 28 V HA -0.301 3.819 4.120 -0.001 0.000 0.251 28 V C 2.018 177.972 176.094 -0.234 0.000 1.064 28 V CA 2.420 64.408 62.300 -0.521 0.000 1.066 28 V CB -0.444 31.100 31.823 -0.466 0.000 0.667 28 V HN 0.374 nan 8.190 nan 0.000 0.461 29 K N -0.249 120.121 120.400 -0.051 0.000 2.360 29 K HA -0.166 4.154 4.320 -0.001 0.000 0.201 29 K C 1.879 178.454 176.600 -0.041 0.000 1.046 29 K CA 1.542 57.809 56.287 -0.033 0.000 0.945 29 K CB -0.366 32.140 32.500 0.010 0.000 0.750 29 K HN 0.427 nan 8.250 nan 0.000 0.464 30 R N 1.584 122.064 120.500 -0.033 0.000 2.317 30 R HA 0.039 4.378 4.340 -0.001 0.000 0.208 30 R C 0.375 176.670 176.300 -0.009 0.000 0.914 30 R CA 0.481 56.576 56.100 -0.009 0.000 1.060 30 R CB 0.255 30.567 30.300 0.020 0.000 1.015 30 R HN 0.370 nan 8.270 nan 0.000 0.498 31 T N -0.900 113.625 114.554 -0.048 0.000 2.860 31 T HA 0.063 4.413 4.350 -0.001 0.000 0.299 31 T C 0.246 174.935 174.700 -0.018 0.000 1.045 31 T CA -0.743 61.343 62.100 -0.023 0.000 1.071 31 T CB 1.007 69.824 68.868 -0.084 0.000 0.985 31 T HN -0.112 nan 8.240 nan 0.000 0.537 32 N N 1.400 120.103 118.700 0.005 0.000 2.437 32 N HA 0.295 5.035 4.740 -0.001 0.000 0.243 32 N C -1.206 174.305 175.510 0.002 0.000 1.041 32 N CA -0.499 52.553 53.050 0.003 0.000 0.940 32 N CB -0.453 38.042 38.487 0.013 0.000 1.133 32 N HN 0.590 nan 8.380 nan 0.000 0.506 33 L N 2.686 123.904 121.223 -0.008 0.000 2.313 33 L HA 0.382 4.721 4.340 -0.001 0.000 0.283 33 L C 0.995 177.865 176.870 0.000 0.000 1.013 33 L CA -0.676 54.161 54.840 -0.005 0.000 0.816 33 L CB 1.733 43.780 42.059 -0.020 0.000 1.236 33 L HN 0.297 nan 8.230 nan 0.000 0.419 34 K N 1.330 121.736 120.400 0.011 0.000 2.360 34 K HA 0.229 4.548 4.320 -0.001 0.000 0.196 34 K C 0.040 176.649 176.600 0.016 0.000 1.049 34 K CA 0.066 56.361 56.287 0.012 0.000 1.049 34 K CB 0.878 33.388 32.500 0.017 0.000 0.881 34 K HN 0.608 nan 8.250 nan 0.000 0.542 35 K N -0.005 120.409 120.400 0.022 0.000 2.572 35 K HA 0.439 4.759 4.320 -0.001 0.000 0.263 35 K C -1.869 174.752 176.600 0.035 0.000 0.932 35 K CA -0.540 55.764 56.287 0.029 0.000 0.838 35 K CB 1.532 34.059 32.500 0.044 0.000 1.366 35 K HN -0.010 nan 8.250 nan 0.000 0.425 36 I N 4.762 125.350 120.570 0.030 0.000 2.465 36 I HA 0.425 4.594 4.170 -0.001 0.000 0.291 36 I C -0.635 175.510 176.117 0.047 0.000 1.014 36 I CA -0.899 60.423 61.300 0.037 0.000 1.093 36 I CB 1.821 39.833 38.000 0.019 0.000 1.267 36 I HN 0.458 nan 8.210 nan 0.000 0.431 37 I N 7.005 127.617 120.570 0.069 0.000 2.389 37 I HA 0.426 4.596 4.170 -0.001 0.000 0.288 37 I C -0.490 175.669 176.117 0.071 0.000 0.999 37 I CA -0.478 60.865 61.300 0.073 0.000 1.129 37 I CB 1.680 39.748 38.000 0.112 0.000 1.288 37 I HN 0.343 nan 8.210 nan 0.000 0.444 38 I N 5.267 125.869 120.570 0.053 0.000 2.336 38 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 38 I C 0.147 176.304 176.117 0.066 0.000 0.991 38 I CA -0.127 61.204 61.300 0.052 0.000 1.227 38 I CB 1.745 39.761 38.000 0.026 0.000 1.366 38 I HN 0.478 nan 8.210 nan 0.000 0.466 39 T N 3.968 118.573 114.554 0.085 0.000 2.912 39 T HA 0.841 5.191 4.350 -0.001 0.000 0.299 39 T C -0.597 174.172 174.700 0.116 0.000 1.052 39 T CA -0.508 61.656 62.100 0.108 0.000 0.996 39 T CB 1.706 70.634 68.868 0.102 0.000 1.070 39 T HN 0.944 nan 8.240 nan 0.000 0.465 40 G N 1.607 110.495 108.800 0.148 0.000 2.466 40 G HA2 0.517 4.477 3.960 -0.001 0.000 0.291 40 G HA3 0.517 4.477 3.960 -0.001 0.000 0.291 40 G C -1.408 173.594 174.900 0.171 0.000 1.460 40 G CA -0.604 44.579 45.100 0.138 0.000 0.791 40 G HN 0.764 nan 8.290 nan 0.000 0.505 41 S N -0.713 115.071 115.700 0.140 0.000 2.651 41 S HA 0.751 5.221 4.470 -0.001 0.000 0.291 41 S C 1.248 175.893 174.600 0.076 0.000 1.141 41 S CA 0.697 58.986 58.200 0.148 0.000 1.027 41 S CB 1.136 64.415 63.200 0.132 0.000 1.043 41 S HN 2.297 nan 8.310 nan 0.000 0.530 42 G N 2.252 111.081 108.800 0.049 0.000 2.698 42 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.337 42 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.337 42 G C 1.085 175.744 174.900 -0.402 0.000 1.286 42 G CA 1.157 46.182 45.100 -0.125 0.000 1.000 42 G HN 0.704 nan 8.290 nan 0.000 0.547 43 T N 0.852 115.272 114.554 -0.225 0.000 2.803 43 T HA -0.071 4.279 4.350 -0.001 0.000 0.269 43 T C 2.746 177.434 174.700 -0.020 0.000 1.052 43 T CA 2.207 64.211 62.100 -0.160 0.000 1.136 43 T CB -0.379 68.447 68.868 -0.070 0.000 0.864 43 T HN 0.463 nan 8.240 nan 0.000 0.467 44 S N 0.178 115.885 115.700 0.012 0.000 2.383 44 S HA -0.062 4.408 4.470 -0.001 0.000 0.227 44 S C 1.673 176.311 174.600 0.063 0.000 1.026 44 S CA 0.676 58.918 58.200 0.071 0.000 0.981 44 S CB -0.403 62.840 63.200 0.071 0.000 0.818 44 S HN 0.624 nan 8.310 nan 0.000 0.472 45 Y N 2.201 122.428 120.300 -0.122 0.000 2.181 45 Y HA -0.190 4.360 4.550 -0.001 0.000 0.288 45 Y C 2.027 177.880 175.900 -0.077 0.000 1.146 45 Y CA 1.642 59.643 58.100 -0.165 0.000 1.164 45 Y CB -0.791 37.494 38.460 -0.293 0.000 0.982 45 Y HN 0.455 nan 8.280 nan 0.000 0.515 46 H N -1.198 117.820 119.070 -0.086 0.000 2.387 46 H HA -0.139 4.417 4.556 -0.001 0.000 0.299 46 H C 2.528 177.863 175.328 0.012 0.000 1.090 46 H CA 1.250 57.216 56.048 -0.137 0.000 1.332 46 H CB -0.113 29.582 29.762 -0.112 0.000 1.386 46 H HN 0.447 nan 8.280 nan 0.000 0.516 47 S N 0.252 116.112 115.700 0.267 0.000 2.368 47 S HA -0.133 4.337 4.470 -0.001 0.000 0.225 47 S C 2.441 177.021 174.600 -0.033 0.000 1.030 47 S CA 0.988 59.249 58.200 0.103 0.000 0.999 47 S CB -0.834 62.400 63.200 0.056 0.000 0.844 47 S HN 0.500 nan 8.310 nan 0.000 0.459 48 G N 1.316 110.064 108.800 -0.087 0.000 2.402 48 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.216 48 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.216 48 G C 1.456 176.243 174.900 -0.187 0.000 1.162 48 G CA 0.904 45.928 45.100 -0.127 0.000 0.777 48 G HN 0.480 nan 8.290 nan 0.000 0.539 49 V N 0.691 120.401 119.914 -0.340 0.000 2.287 49 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 49 V C 2.780 178.820 176.094 -0.091 0.000 1.053 49 V CA 2.330 64.466 62.300 -0.273 0.000 1.027 49 V CB -0.474 31.125 31.823 -0.373 0.000 0.646 49 V HN 0.436 nan 8.190 nan 0.000 0.447 50 Q N 0.087 119.844 119.800 -0.072 0.000 2.079 50 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 50 Q C 1.925 177.913 176.000 -0.020 0.000 0.974 50 Q CA 2.140 57.924 55.803 -0.032 0.000 0.840 50 Q CB -0.317 28.400 28.738 -0.036 0.000 0.898 50 Q HN 0.473 nan 8.270 nan 0.000 0.430 51 V N 0.895 120.787 119.914 -0.037 0.000 3.354 51 V HA -0.062 4.058 4.120 -0.001 0.000 0.258 51 V C 2.196 178.323 176.094 0.055 0.000 1.159 51 V CA 0.990 63.286 62.300 -0.006 0.000 1.125 51 V CB -0.153 31.645 31.823 -0.042 0.000 0.774 51 V HN 0.427 nan 8.190 nan 0.000 0.464 52 Q N 1.049 120.863 119.800 0.023 0.000 2.112 52 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 52 Q C -0.135 175.891 176.000 0.044 0.000 0.987 52 Q CA 2.499 58.316 55.803 0.024 0.000 0.858 52 Q CB -1.258 27.477 28.738 -0.004 0.000 0.905 52 Q HN 0.458 nan 8.270 nan 0.000 0.420 53 P HA -0.157 nan 4.420 nan 0.000 0.216 53 P C 1.087 178.440 177.300 0.088 0.000 1.153 53 P CA 1.224 64.393 63.100 0.114 0.000 0.848 53 P CB -0.510 31.295 31.700 0.176 0.000 0.787 54 Y N 0.509 120.749 120.300 -0.098 0.000 2.128 54 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 54 Y C 2.027 177.732 175.900 -0.324 0.000 1.154 54 Y CA 1.600 59.410 58.100 -0.483 0.000 1.149 54 Y CB -1.062 37.151 38.460 -0.410 0.000 0.976 54 Y HN -0.209 nan 8.280 nan 0.000 0.505 55 L N -0.258 120.925 121.223 -0.066 0.000 2.093 55 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 55 L C 2.537 179.316 176.870 -0.153 0.000 1.085 55 L CA 1.616 56.382 54.840 -0.123 0.000 0.755 55 L CB -0.593 41.467 42.059 0.002 0.000 0.904 55 L HN 0.232 nan 8.230 nan 0.000 0.435 56 Q N 0.396 120.138 119.800 -0.096 0.000 2.119 56 Q HA -0.213 4.126 4.340 -0.001 0.000 0.201 56 Q C 1.993 177.928 176.000 -0.108 0.000 0.972 56 Q CA 1.632 57.390 55.803 -0.075 0.000 0.847 56 Q CB -0.195 28.525 28.738 -0.030 0.000 0.903 56 Q HN 0.379 nan 8.270 nan 0.000 0.433 57 N N -0.502 118.101 118.700 -0.162 0.000 2.142 57 N HA -0.155 4.585 4.740 -0.001 0.000 0.186 57 N C 1.671 177.032 175.510 -0.249 0.000 1.023 57 N CA 1.232 54.172 53.050 -0.182 0.000 0.852 57 N CB -0.030 38.327 38.487 -0.218 0.000 0.998 57 N HN 0.339 nan 8.380 nan 0.000 0.424 58 L N 1.348 122.340 121.223 -0.385 0.000 2.044 58 L HA 0.166 4.506 4.340 -0.001 0.000 0.205 58 L C 0.847 177.596 176.870 -0.202 0.000 1.075 58 L CA 1.068 55.691 54.840 -0.361 0.000 0.747 58 L CB -0.449 41.282 42.059 -0.547 0.000 0.903 58 L HN 0.070 nan 8.230 nan 0.000 0.435 59 L N -0.311 120.812 121.223 -0.166 0.000 2.431 59 L HA 0.225 4.564 4.340 -0.001 0.000 0.260 59 L C 0.354 177.179 176.870 -0.075 0.000 1.098 59 L CA -0.555 54.223 54.840 -0.103 0.000 0.800 59 L CB 0.352 42.360 42.059 -0.085 0.000 1.210 59 L HN -0.022 nan 8.230 nan 0.000 0.465 60 D N 0.882 121.250 120.400 -0.053 0.000 2.388 60 D HA 0.260 4.900 4.640 -0.001 0.000 0.221 60 D C -0.001 176.282 176.300 -0.028 0.000 1.133 60 D CA 0.250 54.227 54.000 -0.038 0.000 0.831 60 D CB 0.235 41.017 40.800 -0.031 0.000 0.962 60 D HN 0.349 nan 8.370 nan 0.000 0.502 61 I N -3.383 117.169 120.570 -0.029 0.000 3.108 61 I HA 0.479 4.648 4.170 -0.001 0.000 0.312 61 I C -0.267 175.840 176.117 -0.017 0.000 1.095 61 I CA -1.224 60.065 61.300 -0.018 0.000 1.000 61 I CB 1.808 39.799 38.000 -0.014 0.000 1.229 61 I HN -0.432 nan 8.210 nan 0.000 0.454 62 D N 2.368 122.764 120.400 -0.008 0.000 2.450 62 D HA 0.312 4.952 4.640 -0.001 0.000 0.247 62 D C -0.809 175.490 176.300 -0.002 0.000 1.162 62 D CA 0.358 54.356 54.000 -0.004 0.000 0.879 62 D CB 1.044 41.846 40.800 0.004 0.000 1.163 62 D HN 0.394 nan 8.370 nan 0.000 0.472 63 V N 4.779 124.690 119.914 -0.005 0.000 2.444 63 V HA 0.426 4.546 4.120 -0.001 0.000 0.294 63 V C 0.094 176.190 176.094 0.003 0.000 1.022 63 V CA -0.870 61.430 62.300 -0.001 0.000 0.850 63 V CB 1.447 33.264 31.823 -0.010 0.000 0.992 63 V HN 0.439 nan 8.190 nan 0.000 0.426 64 V N 2.606 122.526 119.914 0.010 0.000 2.914 64 V HA 0.879 4.999 4.120 -0.001 0.000 0.314 64 V C -0.579 175.521 176.094 0.011 0.000 1.084 64 V CA -0.732 61.574 62.300 0.009 0.000 0.963 64 V CB 2.162 33.990 31.823 0.008 0.000 1.025 64 V HN 0.875 nan 8.190 nan 0.000 0.432 68 P HA -0.132 nan 4.420 nan 0.000 0.218 68 P C 0.391 177.721 177.300 0.051 0.000 1.148 68 P CA 1.257 64.388 63.100 0.052 0.000 0.822 68 P CB -0.011 31.768 31.700 0.132 0.000 0.784 72 T N -0.120 114.414 114.554 -0.034 0.000 2.831 72 T HA 0.450 4.800 4.350 -0.001 0.000 0.287 72 T C 0.679 175.405 174.700 0.044 0.000 1.070 72 T CA -0.688 61.432 62.100 0.033 0.000 1.010 72 T CB 2.126 71.003 68.868 0.016 0.000 1.264 72 T HN 0.550 nan 8.240 nan 0.000 0.532 73 E N 0.220 120.481 120.200 0.101 0.000 2.204 73 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 73 E C 1.123 177.766 176.600 0.071 0.000 0.990 73 E CA 1.237 57.727 56.400 0.150 0.000 0.821 73 E CB -0.112 29.656 29.700 0.114 0.000 0.750 73 E HN 0.565 nan 8.360 nan 0.000 0.477 74 D N 0.215 120.612 120.400 -0.005 0.000 2.264 74 D HA -0.080 4.559 4.640 -0.001 0.000 0.208 74 D C 1.685 177.904 176.300 -0.136 0.000 0.966 74 D CA 0.911 54.886 54.000 -0.040 0.000 0.864 74 D CB -0.196 40.587 40.800 -0.029 0.000 0.933 74 D HN 0.118 nan 8.370 nan 0.000 0.499 75 T N 0.068 114.432 114.554 -0.316 0.000 2.915 75 T HA -0.100 4.250 4.350 -0.001 0.000 0.269 75 T C 0.730 175.022 174.700 -0.680 0.000 1.071 75 T CA 0.636 62.367 62.100 -0.616 0.000 1.132 75 T CB -0.106 68.129 68.868 -1.056 0.000 0.878 75 T HN 0.099 nan 8.240 nan 0.000 0.479 76 F N 1.047 121.008 119.950 0.019 0.000 2.893 76 F HA 0.473 5.000 4.527 -0.000 0.000 0.340 76 F C 1.288 177.098 175.800 0.015 0.000 1.300 76 F CA -1.243 56.767 58.000 0.017 0.000 1.227 76 F CB 0.057 39.067 39.000 0.017 0.000 1.044 76 F HN -0.076 nan 8.300 nan 0.000 0.512 77 K N 0.452 120.921 120.400 0.114 0.000 2.116 77 K HA 0.047 4.367 4.320 -0.001 0.000 0.203 77 K C 1.738 178.383 176.600 0.074 0.000 1.052 77 K CA 1.028 57.362 56.287 0.078 0.000 0.952 77 K CB -0.020 32.502 32.500 0.036 0.000 0.729 77 K HN 0.332 nan 8.250 nan 0.000 0.446 78 F N 2.208 122.203 119.950 0.075 0.000 2.137 78 F HA 0.250 4.777 4.527 -0.001 0.000 0.238 78 F C 0.866 176.707 175.800 0.068 0.000 0.875 78 F CA -0.322 57.714 58.000 0.060 0.000 1.146 78 F CB -1.035 37.995 39.000 0.050 0.000 1.988 78 F HN 0.237 nan 8.300 nan 0.000 0.595 79 D N 0.686 121.119 120.400 0.056 0.000 2.458 79 D HA 0.374 5.014 4.640 -0.001 0.000 0.243 79 D C 0.036 176.380 176.300 0.073 0.000 1.146 79 D CA 0.271 54.302 54.000 0.052 0.000 0.877 79 D CB -0.146 40.678 40.800 0.041 0.000 1.176 79 D HN 0.494 nan 8.370 nan 0.000 0.461 80 N N 0.505 119.244 118.700 0.065 0.000 2.193 80 N HA 0.097 4.837 4.740 -0.001 0.000 0.210 80 N C 2.045 177.573 175.510 0.029 0.000 1.215 80 N CA 0.847 53.937 53.050 0.068 0.000 0.901 80 N CB 0.570 39.085 38.487 0.046 0.000 1.060 80 N HN 0.730 nan 8.380 nan 0.000 0.508 81 E N 1.494 121.708 120.200 0.023 0.000 2.209 81 E HA -0.087 4.263 4.350 -0.001 0.000 0.196 81 E C 1.147 177.764 176.600 0.028 0.000 0.993 81 E CA 1.175 57.586 56.400 0.018 0.000 0.819 81 E CB -0.564 29.147 29.700 0.017 0.000 0.745 81 E HN 0.211 nan 8.360 nan 0.000 0.477 82 N N 0.033 118.753 118.700 0.033 0.000 2.273 82 N HA 0.090 4.829 4.740 -0.001 0.000 0.231 82 N C -0.746 174.788 175.510 0.040 0.000 1.134 82 N CA 0.131 53.201 53.050 0.033 0.000 0.856 82 N CB 1.211 39.714 38.487 0.026 0.000 1.068 82 N HN 0.226 nan 8.380 nan 0.000 0.510 83 T N 1.279 115.865 114.554 0.052 0.000 2.749 83 T HA 0.333 4.683 4.350 -0.001 0.000 0.287 83 T C -0.331 174.408 174.700 0.064 0.000 0.970 83 T CA -0.432 61.711 62.100 0.071 0.000 0.980 83 T CB 1.495 70.436 68.868 0.121 0.000 0.924 83 T HN -0.028 nan 8.240 nan 0.000 0.456 84 L N 5.786 127.045 121.223 0.061 0.000 2.272 84 L HA 0.577 4.917 4.340 -0.001 0.000 0.289 84 L C -0.750 176.168 176.870 0.079 0.000 1.032 84 L CA -0.377 54.501 54.840 0.063 0.000 0.810 84 L CB 0.921 42.999 42.059 0.032 0.000 1.205 84 L HN 0.391 nan 8.230 nan 0.000 0.422 85 V N 6.409 126.373 119.914 0.083 0.000 2.350 85 V HA 0.314 4.433 4.120 -0.001 0.000 0.276 85 V C -0.173 175.972 176.094 0.085 0.000 1.028 85 V CA -0.622 61.735 62.300 0.096 0.000 0.860 85 V CB 1.437 33.318 31.823 0.097 0.000 0.990 85 V HN 0.509 nan 8.190 nan 0.000 0.453 86 V N 4.893 124.858 119.914 0.085 0.000 2.334 86 V HA 0.480 4.599 4.120 -0.001 0.000 0.267 86 V C 0.972 177.114 176.094 0.081 0.000 1.040 86 V CA -0.346 62.005 62.300 0.085 0.000 0.866 86 V CB 1.135 33.008 31.823 0.084 0.000 1.019 86 V HN 0.904 nan 8.190 nan 0.000 0.468 87 G N 4.147 112.992 108.800 0.074 0.000 2.333 87 G HA2 0.504 4.464 3.960 -0.001 0.000 0.290 87 G HA3 0.504 4.464 3.960 -0.001 0.000 0.290 87 G C -0.581 174.364 174.900 0.074 0.000 1.150 87 G CA -0.217 44.926 45.100 0.072 0.000 0.895 87 G HN 0.536 nan 8.290 nan 0.000 0.444 88 V N 1.726 121.687 119.914 0.078 0.000 2.417 88 V HA 0.725 4.845 4.120 -0.001 0.000 0.291 88 V C 0.142 176.279 176.094 0.072 0.000 1.024 88 V CA -0.658 61.687 62.300 0.074 0.000 0.861 88 V CB 1.459 33.327 31.823 0.074 0.000 0.985 88 V HN 0.796 nan 8.190 nan 0.000 0.436 89 S N 3.013 118.749 115.700 0.060 0.000 2.599 89 S HA 0.247 4.716 4.470 -0.001 0.000 0.269 89 S C 0.277 174.895 174.600 0.031 0.000 1.135 89 S CA -0.468 57.760 58.200 0.047 0.000 1.027 89 S CB 1.820 65.048 63.200 0.048 0.000 1.129 89 S HN 0.831 nan 8.310 nan 0.000 0.458 90 Q N 3.665 123.479 119.800 0.023 0.000 2.046 90 Q HA -0.018 4.322 4.340 -0.001 0.000 0.200 90 Q C 1.810 177.806 176.000 -0.007 0.000 0.975 90 Q CA 2.149 57.959 55.803 0.012 0.000 0.836 90 Q CB -0.591 28.153 28.738 0.010 0.000 0.896 90 Q HN 0.928 nan 8.270 nan 0.000 0.428 91 G N -0.971 107.815 108.800 -0.022 0.000 2.484 91 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.218 91 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.218 91 G C 1.006 175.888 174.900 -0.030 0.000 1.130 91 G CA 0.640 45.717 45.100 -0.039 0.000 0.784 91 G HN 0.657 nan 8.290 nan 0.000 0.543 92 G N -0.675 108.117 108.800 -0.013 0.000 2.176 92 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 92 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 92 G C 1.034 175.941 174.900 0.010 0.000 0.979 92 G CA 1.101 46.207 45.100 0.011 0.000 0.641 92 G HN 1.574 nan 8.290 nan 0.000 0.530 93 S N -0.803 114.865 115.700 -0.054 0.000 2.846 93 S HA 0.591 5.061 4.470 -0.001 0.000 0.249 93 S C 0.439 174.878 174.600 -0.268 0.000 1.028 93 S CA 0.723 58.840 58.200 -0.139 0.000 1.043 93 S CB 0.740 63.822 63.200 -0.197 0.000 0.990 93 S HN 0.596 nan 8.310 nan 0.000 0.564 94 S N 2.423 118.048 115.700 -0.125 0.000 2.498 94 S HA 0.239 4.709 4.470 -0.001 0.000 0.281 94 S C 0.365 174.967 174.600 0.002 0.000 1.265 94 S CA -0.334 57.804 58.200 -0.104 0.000 1.071 94 S CB -0.080 63.123 63.200 0.006 0.000 0.894 94 S HN 0.429 nan 8.310 nan 0.000 0.491 95 Y N 2.262 122.603 120.300 0.068 0.000 2.293 95 Y HA -0.164 4.385 4.550 -0.001 0.000 0.291 95 Y C 2.756 178.744 175.900 0.146 0.000 1.137 95 Y CA 0.862 59.012 58.100 0.084 0.000 1.202 95 Y CB -1.153 37.319 38.460 0.020 0.000 0.990 95 Y HN 0.756 nan 8.280 nan 0.000 0.537 96 S N -1.056 114.804 115.700 0.267 0.000 2.359 96 S HA -0.239 4.231 4.470 -0.001 0.000 0.223 96 S C 2.007 176.734 174.600 0.212 0.000 1.039 96 S CA 1.984 60.315 58.200 0.218 0.000 1.042 96 S CB -1.246 62.065 63.200 0.185 0.000 0.915 96 S HN 0.440 nan 8.310 nan 0.000 0.439 97 T N 0.748 115.419 114.554 0.195 0.000 2.777 97 T HA -0.032 4.318 4.350 -0.001 0.000 0.266 97 T C 1.521 176.335 174.700 0.189 0.000 1.040 97 T CA 1.389 63.590 62.100 0.168 0.000 1.141 97 T CB -0.635 68.315 68.868 0.136 0.000 0.868 97 T HN 0.497 nan 8.240 nan 0.000 0.444 98 Y N 2.945 123.315 120.300 0.116 0.000 2.097 98 Y HA -0.226 4.324 4.550 -0.001 0.000 0.282 98 Y C 2.268 178.237 175.900 0.114 0.000 1.152 98 Y CA 1.460 59.632 58.100 0.120 0.000 1.136 98 Y CB -0.499 38.065 38.460 0.174 0.000 0.975 98 Y HN 0.101 nan 8.280 nan 0.000 0.498 99 N N 0.742 119.671 118.700 0.381 0.000 2.104 99 N HA -0.120 4.620 4.740 -0.001 0.000 0.190 99 N C 0.932 176.528 175.510 0.144 0.000 1.024 99 N CA 1.082 54.282 53.050 0.251 0.000 0.853 99 N CB -0.978 37.642 38.487 0.221 0.000 1.008 99 N HN 0.421 nan 8.380 nan 0.000 0.424 103 L N 1.622 122.839 121.223 -0.011 0.000 2.056 103 L HA 0.269 4.608 4.340 -0.001 0.000 0.207 103 L C 1.994 178.772 176.870 -0.152 0.000 1.078 103 L CA 2.546 57.393 54.840 0.013 0.000 0.749 103 L CB -0.894 41.250 42.059 0.141 0.000 0.901 103 L HN 0.270 nan 8.230 nan 0.000 0.433 104 A N -0.802 121.862 122.820 -0.260 0.000 1.877 104 A HA -0.271 4.048 4.320 -0.001 0.000 0.216 104 A C 2.329 179.630 177.584 -0.473 0.000 1.186 104 A CA 1.826 53.421 52.037 -0.736 0.000 0.620 104 A CB -0.777 17.977 19.000 -0.410 0.000 0.822 104 A HN 0.613 nan 8.150 nan 0.000 0.443 105 E N -0.208 119.839 120.200 -0.254 0.000 2.058 105 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 105 E C 1.234 177.741 176.600 -0.156 0.000 0.997 105 E CA 1.502 57.797 56.400 -0.176 0.000 0.801 105 E CB -0.188 29.431 29.700 -0.135 0.000 0.746 105 E HN 0.534 nan 8.360 nan 0.000 0.450 106 D N 0.234 120.553 120.400 -0.136 0.000 2.218 106 D HA -0.122 4.517 4.640 -0.001 0.000 0.204 106 D C 1.413 177.651 176.300 -0.102 0.000 0.976 106 D CA 0.819 54.765 54.000 -0.089 0.000 0.853 106 D CB 0.001 40.772 40.800 -0.049 0.000 0.939 106 D HN 0.082 nan 8.370 nan 0.000 0.481 107 K N -0.490 119.799 120.400 -0.185 0.000 2.444 107 K HA 0.172 4.491 4.320 -0.001 0.000 0.193 107 K C 1.162 177.667 176.600 -0.159 0.000 1.024 107 K CA 0.452 56.635 56.287 -0.173 0.000 1.077 107 K CB 0.994 33.334 32.500 -0.266 0.000 0.833 107 K HN 0.191 nan 8.250 nan 0.000 0.517 108 G N 1.131 109.837 108.800 -0.157 0.000 2.159 108 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.227 108 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.227 108 G C 0.406 175.243 174.900 -0.104 0.000 0.986 108 G CA -0.134 44.905 45.100 -0.101 0.000 0.651 108 G HN 0.271 nan 8.290 nan 0.000 0.523 109 C N 1.028 120.219 119.300 -0.181 0.000 2.656 109 C HA 0.519 4.979 4.460 -0.001 0.000 0.391 109 C C 1.185 176.141 174.990 -0.056 0.000 1.300 109 C CA -0.184 58.758 59.018 -0.128 0.000 2.302 109 C CB 0.639 28.247 27.740 -0.219 0.000 2.655 109 C HN 0.504 nan 8.230 nan 0.000 0.656 110 K N 1.808 122.216 120.400 0.012 0.000 2.218 110 K HA 0.531 4.850 4.320 -0.001 0.000 0.276 110 K C -0.541 176.109 176.600 0.084 0.000 1.022 110 K CA -0.012 56.325 56.287 0.084 0.000 0.946 110 K CB 0.471 33.070 32.500 0.164 0.000 1.000 110 K HN 0.394 nan 8.250 nan 0.000 0.468 111 I N 2.070 122.699 120.570 0.099 0.000 2.498 111 I HA 0.426 4.596 4.170 -0.001 0.000 0.290 111 I C -0.278 175.927 176.117 0.147 0.000 1.032 111 I CA -0.724 60.619 61.300 0.071 0.000 1.073 111 I CB 1.318 39.308 38.000 -0.018 0.000 1.251 111 I HN 0.666 nan 8.210 nan 0.000 0.426 112 A N 4.699 127.606 122.820 0.145 0.000 2.380 112 A HA 0.906 5.226 4.320 -0.001 0.000 0.315 112 A C -0.137 177.506 177.584 0.098 0.000 1.101 112 A CA -0.383 51.755 52.037 0.168 0.000 0.771 112 A CB 1.737 20.852 19.000 0.192 0.000 1.287 112 A HN 0.774 nan 8.150 nan 0.000 0.436 116 G N -0.512 108.295 108.800 0.011 0.000 3.383 116 G HA2 0.472 4.432 3.960 -0.001 0.000 0.251 116 G HA3 0.472 4.432 3.960 -0.001 0.000 0.251 116 G C 0.431 175.329 174.900 -0.005 0.000 1.203 116 G CA 0.769 45.871 45.100 0.003 0.000 0.852 116 G HN 2.071 nan 8.290 nan 0.000 0.531 117 C N -2.439 116.859 119.300 -0.002 0.000 3.239 117 C HA 0.770 5.230 4.460 -0.001 0.000 0.317 117 C C -0.119 174.870 174.990 -0.002 0.000 1.310 117 C CA -1.323 57.693 59.018 -0.004 0.000 1.371 117 C CB 1.216 28.952 27.740 -0.006 0.000 1.714 117 C HN 0.089 nan 8.230 nan 0.000 0.473 118 K N 1.266 121.664 120.400 -0.004 0.000 2.138 118 K HA 0.425 4.745 4.320 -0.001 0.000 0.251 118 K C 0.555 177.155 176.600 0.001 0.000 1.015 118 K CA -0.009 56.276 56.287 -0.003 0.000 0.917 118 K CB 0.168 32.664 32.500 -0.006 0.000 1.021 118 K HN 0.982 nan 8.250 nan 0.000 0.485 119 N N -1.311 117.391 118.700 0.004 0.000 2.735 119 N HA -0.189 4.551 4.740 -0.001 0.000 0.248 119 N C -0.305 175.215 175.510 0.016 0.000 1.083 119 N CA 0.903 53.959 53.050 0.009 0.000 0.703 119 N CB -1.492 36.999 38.487 0.006 0.000 1.005 119 N HN 0.805 nan 8.380 nan 0.000 0.550 120 A N 0.006 122.838 122.820 0.021 0.000 2.407 120 A HA 0.340 4.660 4.320 -0.001 0.000 0.248 120 A C 1.718 179.336 177.584 0.057 0.000 1.082 120 A CA -0.181 51.873 52.037 0.029 0.000 0.785 120 A CB 0.409 19.427 19.000 0.031 0.000 1.020 120 A HN 0.274 nan 8.150 nan 0.000 0.489 121 L N 2.809 124.072 121.223 0.067 0.000 2.013 121 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 121 L C 2.207 179.224 176.870 0.245 0.000 1.073 121 L CA 2.751 57.666 54.840 0.127 0.000 0.753 121 L CB -0.706 41.398 42.059 0.076 0.000 0.890 121 L HN 0.819 nan 8.230 nan 0.000 0.432 122 I N -3.886 116.816 120.570 0.219 0.000 2.700 122 I HA -0.169 4.001 4.170 -0.001 0.000 0.261 122 I C 1.452 177.608 176.117 0.064 0.000 1.219 122 I CA 1.300 62.702 61.300 0.169 0.000 1.463 122 I CB -0.845 37.226 38.000 0.117 0.000 1.092 122 I HN 0.158 nan 8.210 nan 0.000 0.452 123 D N 1.902 122.340 120.400 0.064 0.000 2.264 123 D HA -0.145 4.494 4.640 -0.001 0.000 0.208 123 D C 1.940 178.250 176.300 0.017 0.000 0.966 123 D CA 1.102 55.119 54.000 0.028 0.000 0.864 123 D CB -0.167 40.647 40.800 0.023 0.000 0.933 123 D HN 0.604 nan 8.370 nan 0.000 0.499 124 E N 0.045 120.277 120.200 0.053 0.000 2.409 124 E HA -0.062 4.288 4.350 -0.001 0.000 0.198 124 E C 1.628 178.233 176.600 0.008 0.000 1.024 124 E CA 0.438 56.869 56.400 0.052 0.000 0.861 124 E CB 0.038 29.810 29.700 0.119 0.000 0.788 124 E HN 0.507 nan 8.360 nan 0.000 0.521 125 I N -3.332 117.209 120.570 -0.047 0.000 3.947 125 I HA 0.284 4.453 4.170 -0.001 0.000 0.327 125 I C 0.309 176.365 176.117 -0.102 0.000 1.519 125 I CA -0.521 60.714 61.300 -0.109 0.000 1.122 125 I CB 1.081 38.934 38.000 -0.245 0.000 1.146 125 I HN -0.203 nan 8.210 nan 0.000 0.442 126 S N 0.821 116.477 115.700 -0.073 0.000 2.509 126 S HA 0.342 4.812 4.470 -0.001 0.000 0.297 126 S C 0.510 175.039 174.600 -0.118 0.000 1.118 126 S CA -0.474 57.688 58.200 -0.065 0.000 1.074 126 S CB 1.352 64.537 63.200 -0.025 0.000 1.038 126 S HN 0.268 nan 8.310 nan 0.000 0.498 127 D N 2.081 122.372 120.400 -0.181 0.000 2.240 127 D HA 0.064 4.704 4.640 -0.001 0.000 0.206 127 D C -0.635 175.211 176.300 -0.756 0.000 0.963 127 D CA 1.171 54.897 54.000 -0.456 0.000 0.863 127 D CB 0.214 40.696 40.800 -0.530 0.000 0.973 127 D HN 0.592 nan 8.370 nan 0.000 0.501 128 Y N 0.415 120.712 120.300 -0.005 0.000 2.349 128 Y HA 0.400 4.950 4.550 -0.001 0.000 0.324 128 Y C -0.034 175.859 175.900 -0.011 0.000 1.005 128 Y CA -0.615 57.483 58.100 -0.002 0.000 1.240 128 Y CB 1.208 39.681 38.460 0.022 0.000 1.117 128 Y HN -0.276 nan 8.280 nan 0.000 0.463 129 I N 5.408 126.014 120.570 0.060 0.000 2.294 129 I HA 0.152 4.322 4.170 -0.001 0.000 0.295 129 I C -0.221 175.896 176.117 0.000 0.000 1.098 129 I CA 0.076 61.390 61.300 0.023 0.000 1.277 129 I CB 0.395 38.391 38.000 -0.008 0.000 1.434 129 I HN 0.526 nan 8.210 nan 0.000 0.498 130 L N 6.532 127.759 121.223 0.006 0.000 2.828 130 L HA 0.235 4.575 4.340 -0.001 0.000 0.233 130 L C 0.358 177.191 176.870 -0.062 0.000 1.250 130 L CA -0.379 54.415 54.840 -0.077 0.000 1.125 130 L CB -0.417 41.642 42.059 -0.000 0.000 1.432 130 L HN 0.521 nan 8.230 nan 0.000 0.444 131 T N 0.239 114.755 114.554 -0.063 0.000 2.905 131 T HA 0.036 4.385 4.350 -0.001 0.000 0.299 131 T C 0.570 175.251 174.700 -0.032 0.000 1.024 131 T CA -0.164 61.916 62.100 -0.034 0.000 1.151 131 T CB 1.125 69.973 68.868 -0.035 0.000 0.987 131 T HN 0.044 nan 8.240 nan 0.000 0.535 132 V N 4.650 124.567 119.914 0.004 0.000 2.387 132 V HA 0.119 4.239 4.120 -0.001 0.000 0.260 132 V C 0.747 176.845 176.094 0.006 0.000 1.054 132 V CA -0.495 61.817 62.300 0.021 0.000 0.967 132 V CB -0.171 31.677 31.823 0.042 0.000 1.036 132 V HN 0.816 nan 8.190 nan 0.000 0.481 133 N N 3.272 121.970 118.700 -0.002 0.000 3.303 133 N HA 0.135 4.874 4.740 -0.001 0.000 0.304 133 N C 0.990 176.498 175.510 -0.002 0.000 1.302 133 N CA -0.223 52.822 53.050 -0.009 0.000 1.213 133 N CB 0.104 38.579 38.487 -0.020 0.000 1.481 133 N HN 0.918 nan 8.380 nan 0.000 0.546 134 C N -1.247 118.056 119.300 0.005 0.000 2.799 134 C HA 0.571 5.031 4.460 -0.001 0.000 0.267 134 C C 1.202 176.200 174.990 0.013 0.000 1.257 134 C CA -0.233 58.790 59.018 0.010 0.000 1.702 134 C CB -1.315 26.437 27.740 0.020 0.000 1.934 134 C HN 0.526 nan 8.230 nan 0.000 0.594 135 G N 1.903 110.708 108.800 0.008 0.000 2.795 135 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.664 135 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.664 135 G C -0.430 174.473 174.900 0.006 0.000 1.381 135 G CA -0.133 44.978 45.100 0.017 0.000 0.853 135 G HN 1.065 nan 8.290 nan 0.000 0.545 136 E N -0.103 120.109 120.200 0.020 0.000 2.415 136 E HA 0.373 4.723 4.350 -0.001 0.000 0.262 136 E C 0.061 176.624 176.600 -0.062 0.000 1.038 136 E CA 0.448 56.847 56.400 -0.001 0.000 0.921 136 E CB 1.268 30.988 29.700 0.034 0.000 0.950 136 E HN 0.673 nan 8.360 nan 0.000 0.438 137 E N 1.572 121.653 120.200 -0.198 0.000 2.621 137 E HA 0.090 4.440 4.350 -0.001 0.000 0.263 137 E C -0.663 175.740 176.600 -0.328 0.000 1.033 137 E CA -0.416 55.611 56.400 -0.622 0.000 0.778 137 E CB 0.859 30.190 29.700 -0.614 0.000 1.426 137 E HN 0.331 nan 8.360 nan 0.000 0.394 138 K N 0.765 121.110 120.400 -0.091 0.000 2.555 138 K HA 0.049 4.368 4.320 -0.001 0.000 0.193 138 K C 0.806 177.432 176.600 0.044 0.000 1.032 138 K CA 0.535 56.844 56.287 0.036 0.000 1.004 138 K CB 0.343 32.923 32.500 0.133 0.000 0.804 138 K HN 0.412 nan 8.250 nan 0.000 0.496 139 S N -0.259 115.452 115.700 0.020 0.000 2.554 139 S HA 0.436 4.905 4.470 -0.001 0.000 0.278 139 S C 1.662 176.272 174.600 0.016 0.000 1.242 139 S CA -0.291 57.954 58.200 0.075 0.000 1.051 139 S CB 1.402 64.698 63.200 0.161 0.000 0.986 139 S HN 0.334 nan 8.310 nan 0.000 0.502 140 G N 2.696 111.517 108.800 0.035 0.000 2.432 140 G HA2 0.090 4.050 3.960 -0.001 0.000 0.219 140 G HA3 0.090 4.050 3.960 -0.001 0.000 0.219 140 G C 0.589 175.501 174.900 0.019 0.000 1.135 140 G CA 0.544 45.658 45.100 0.024 0.000 0.767 140 G HN 1.117 nan 8.290 nan 0.000 0.550 141 A N 1.242 124.083 122.820 0.035 0.000 2.923 141 A HA 0.496 4.816 4.320 -0.001 0.000 0.306 141 A C 0.275 177.881 177.584 0.037 0.000 1.542 141 A CA -0.558 51.498 52.037 0.033 0.000 1.225 141 A CB 0.081 19.109 19.000 0.047 0.000 1.147 141 A HN 0.104 nan 8.150 nan 0.000 0.542 142 K N 1.355 121.760 120.400 0.008 0.000 2.401 142 K HA 0.200 4.519 4.320 -0.001 0.000 0.278 142 K C 1.112 177.747 176.600 0.058 0.000 1.018 142 K CA 0.788 57.078 56.287 0.005 0.000 0.981 142 K CB 0.915 33.411 32.500 -0.006 0.000 0.933 142 K HN 0.770 nan 8.250 nan 0.000 0.477 143 T N -1.116 113.512 114.554 0.123 0.000 3.321 143 T HA -0.005 4.345 4.350 -0.001 0.000 0.251 143 T C 1.734 176.626 174.700 0.320 0.000 0.999 143 T CA -0.253 61.982 62.100 0.226 0.000 1.186 143 T CB -0.152 68.906 68.868 0.317 0.000 1.163 143 T HN 0.492 nan 8.240 nan 0.000 0.399 144 K N 1.581 122.167 120.400 0.310 0.000 2.052 144 K HA -0.129 4.191 4.320 -0.001 0.000 0.215 144 K C 2.444 179.171 176.600 0.212 0.000 1.053 144 K CA 2.257 58.710 56.287 0.277 0.000 0.934 144 K CB -1.142 31.457 32.500 0.165 0.000 0.717 144 K HN 0.430 nan 8.250 nan 0.000 0.450 145 G N -0.305 108.566 108.800 0.118 0.000 2.450 145 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.220 145 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.220 145 G C 1.350 176.336 174.900 0.143 0.000 1.130 145 G CA 1.042 46.199 45.100 0.095 0.000 0.760 145 G HN 0.492 nan 8.290 nan 0.000 0.557 146 Y N 0.552 120.859 120.300 0.011 0.000 2.133 146 Y HA -0.090 4.460 4.550 -0.000 0.000 0.287 146 Y C 2.592 178.491 175.900 -0.002 0.000 1.134 146 Y CA 1.088 59.154 58.100 -0.055 0.000 1.133 146 Y CB -0.510 37.844 38.460 -0.176 0.000 0.987 146 Y HN 0.246 nan 8.280 nan 0.000 0.502 147 Y N -0.899 119.432 120.300 0.052 0.000 2.128 147 Y HA -0.271 4.278 4.550 -0.001 0.000 0.284 147 Y C 2.953 178.914 175.900 0.102 0.000 1.154 147 Y CA 1.726 59.880 58.100 0.090 0.000 1.149 147 Y CB -1.278 37.312 38.460 0.217 0.000 0.976 147 Y HN 0.190 nan 8.280 nan 0.000 0.505 148 C N -0.821 118.607 119.300 0.213 0.000 2.422 148 C HA -0.162 4.298 4.460 -0.001 0.000 0.279 148 C C 2.694 177.741 174.990 0.096 0.000 1.305 148 C CA 1.721 60.806 59.018 0.113 0.000 1.757 148 C CB -1.259 26.525 27.740 0.074 0.000 1.962 148 C HN 0.581 nan 8.230 nan 0.000 0.499 149 T N 0.607 115.205 114.554 0.072 0.000 2.770 149 T HA -0.128 4.221 4.350 -0.001 0.000 0.263 149 T C 1.885 176.609 174.700 0.040 0.000 1.039 149 T CA 1.090 63.224 62.100 0.058 0.000 1.142 149 T CB -0.157 68.744 68.868 0.055 0.000 0.868 149 T HN 0.584 nan 8.240 nan 0.000 0.435 150 K N 0.658 121.039 120.400 -0.031 0.000 2.032 150 K HA -0.080 4.240 4.320 -0.001 0.000 0.209 150 K C 2.217 178.892 176.600 0.125 0.000 1.048 150 K CA 1.054 57.316 56.287 -0.041 0.000 0.927 150 K CB -0.460 31.909 32.500 -0.217 0.000 0.712 150 K HN 0.130 nan 8.250 nan 0.000 0.441 151 L N 1.980 123.367 121.223 0.274 0.000 2.012 151 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 151 L C 1.767 178.712 176.870 0.124 0.000 1.073 151 L CA 1.868 56.846 54.840 0.230 0.000 0.748 151 L CB -0.746 41.334 42.059 0.035 0.000 0.891 151 L HN 0.115 nan 8.230 nan 0.000 0.431 152 N N -0.825 117.959 118.700 0.139 0.000 2.166 152 N HA -0.099 4.641 4.740 -0.001 0.000 0.186 152 N C 0.783 176.399 175.510 0.175 0.000 1.019 152 N CA 0.833 54.016 53.050 0.221 0.000 0.856 152 N CB -0.296 38.324 38.487 0.221 0.000 0.993 152 N HN 0.320 nan 8.380 nan 0.000 0.426 156 L N 1.515 122.260 121.223 -0.797 0.000 2.013 156 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 156 L C 2.093 178.767 176.870 -0.326 0.000 1.073 156 L CA 2.820 57.210 54.840 -0.751 0.000 0.753 156 L CB -0.880 41.036 42.059 -0.238 0.000 0.890 156 L HN 0.263 nan 8.230 nan 0.000 0.432 157 G N -0.585 108.124 108.800 -0.152 0.000 2.433 157 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.216 157 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.216 157 G C 1.613 176.481 174.900 -0.054 0.000 1.186 157 G CA 1.035 46.096 45.100 -0.066 0.000 0.779 157 G HN 0.443 nan 8.290 nan 0.000 0.543 158 L N -0.018 121.196 121.223 -0.016 0.000 2.046 158 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 158 L C 3.252 180.229 176.870 0.179 0.000 1.077 158 L CA 1.073 55.952 54.840 0.063 0.000 0.747 158 L CB -0.371 41.661 42.059 -0.046 0.000 0.896 158 L HN 0.208 nan 8.230 nan 0.000 0.432 159 Q N -0.092 119.748 119.800 0.068 0.000 2.050 159 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 159 Q C 2.347 178.334 176.000 -0.022 0.000 0.980 159 Q CA 1.641 57.455 55.803 0.017 0.000 0.840 159 Q CB -0.205 28.467 28.738 -0.110 0.000 0.898 159 Q HN 0.568 nan 8.270 nan 0.000 0.424 160 I N 0.651 121.187 120.570 -0.056 0.000 2.142 160 I HA -0.268 3.901 4.170 -0.001 0.000 0.240 160 I C 2.461 178.561 176.117 -0.028 0.000 1.078 160 I CA 1.039 62.311 61.300 -0.046 0.000 1.343 160 I CB -0.481 37.482 38.000 -0.062 0.000 1.046 160 I HN 0.081 nan 8.210 nan 0.000 0.405 161 A N 0.677 123.485 122.820 -0.020 0.000 1.917 161 A HA -0.285 4.035 4.320 -0.001 0.000 0.219 161 A C 2.446 180.035 177.584 0.008 0.000 1.182 161 A CA 2.084 54.113 52.037 -0.013 0.000 0.633 161 A CB -0.715 18.272 19.000 -0.022 0.000 0.819 161 A HN 0.382 nan 8.150 nan 0.000 0.448 162 R N -0.645 119.877 120.500 0.036 0.000 2.073 162 R HA -0.158 4.181 4.340 -0.001 0.000 0.229 162 R C 2.174 178.458 176.300 -0.026 0.000 1.120 162 R CA 1.715 57.822 56.100 0.013 0.000 0.967 162 R CB -0.217 30.069 30.300 -0.024 0.000 0.862 162 R HN 0.527 nan 8.270 nan 0.000 0.436 163 E N 0.767 120.947 120.200 -0.033 0.000 2.077 163 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 163 E C 1.143 177.729 176.600 -0.024 0.000 0.989 163 E CA 1.481 57.861 56.400 -0.033 0.000 0.800 163 E CB 0.159 29.840 29.700 -0.030 0.000 0.746 163 E HN 0.070 nan 8.360 nan 0.000 0.452 164 K N -0.749 119.639 120.400 -0.021 0.000 2.487 164 K HA 0.184 4.504 4.320 -0.001 0.000 0.192 164 K C 1.110 177.700 176.600 -0.016 0.000 1.027 164 K CA 0.716 56.992 56.287 -0.019 0.000 1.054 164 K CB 0.207 32.694 32.500 -0.021 0.000 0.824 164 K HN 0.314 nan 8.250 nan 0.000 0.510 165 G N 1.488 110.279 108.800 -0.014 0.000 2.159 165 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.256 165 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.256 165 G C 0.932 175.826 174.900 -0.009 0.000 0.977 165 G CA 0.383 45.477 45.100 -0.010 0.000 0.652 165 G HN 0.337 nan 8.290 nan 0.000 0.531 166 I N 0.515 121.077 120.570 -0.012 0.000 2.252 166 I HA 0.107 4.277 4.170 -0.001 0.000 0.245 166 I C 1.675 177.786 176.117 -0.009 0.000 1.102 166 I CA 1.637 62.926 61.300 -0.017 0.000 1.385 166 I CB -0.140 37.842 38.000 -0.032 0.000 1.064 166 I HN 0.538 nan 8.210 nan 0.000 0.414 167 I N -2.284 118.289 120.570 0.005 0.000 2.646 167 I HA 0.464 4.633 4.170 -0.001 0.000 0.299 167 I C 0.350 176.488 176.117 0.034 0.000 1.036 167 I CA -0.804 60.510 61.300 0.024 0.000 1.074 167 I CB 1.940 39.965 38.000 0.042 0.000 1.258 167 I HN -0.094 nan 8.210 nan 0.000 0.430 168 S N 3.111 118.834 115.700 0.037 0.000 2.634 168 S HA 0.246 4.716 4.470 -0.001 0.000 0.261 168 S C 0.926 175.560 174.600 0.056 0.000 1.271 168 S CA -0.165 58.054 58.200 0.033 0.000 0.985 168 S CB 1.358 64.574 63.200 0.028 0.000 0.968 168 S HN 0.741 nan 8.310 nan 0.000 0.568 169 S N 0.369 116.088 115.700 0.031 0.000 2.382 169 S HA -0.101 4.369 4.470 -0.001 0.000 0.228 169 S C 1.843 176.497 174.600 0.090 0.000 1.027 169 S CA 1.472 59.691 58.200 0.031 0.000 0.991 169 S CB -0.641 62.553 63.200 -0.011 0.000 0.823 169 S HN 0.849 nan 8.310 nan 0.000 0.469 170 E N 1.959 122.199 120.200 0.067 0.000 2.072 170 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 170 E C 1.901 178.552 176.600 0.085 0.000 0.985 170 E CA 1.347 57.788 56.400 0.069 0.000 0.801 170 E CB -0.251 29.475 29.700 0.043 0.000 0.750 170 E HN 0.217 nan 8.360 nan 0.000 0.452 171 K N -0.579 119.871 120.400 0.083 0.000 2.097 171 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 171 K C 2.147 178.808 176.600 0.102 0.000 1.049 171 K CA 1.505 57.839 56.287 0.078 0.000 0.933 171 K CB -0.942 31.595 32.500 0.061 0.000 0.717 171 K HN 0.308 nan 8.250 nan 0.000 0.442 172 Y N 1.293 121.601 120.300 0.013 0.000 2.097 172 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 172 Y C 1.594 177.502 175.900 0.013 0.000 1.152 172 Y CA 2.249 60.357 58.100 0.013 0.000 1.136 172 Y CB -0.450 38.010 38.460 0.001 0.000 0.975 172 Y HN 0.204 nan 8.280 nan 0.000 0.498 173 N N 0.645 119.493 118.700 0.246 0.000 2.120 173 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 173 N C 1.685 177.205 175.510 0.016 0.000 1.024 173 N CA 1.830 54.958 53.050 0.131 0.000 0.852 173 N CB -0.435 38.129 38.487 0.129 0.000 1.003 173 N HN 0.591 nan 8.380 nan 0.000 0.424 174 E N 0.577 120.794 120.200 0.028 0.000 2.110 174 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 174 E C 1.551 178.148 176.600 -0.004 0.000 0.988 174 E CA 0.783 57.193 56.400 0.018 0.000 0.804 174 E CB 0.062 29.786 29.700 0.041 0.000 0.745 174 E HN 0.326 nan 8.360 nan 0.000 0.458 175 E N 0.590 120.776 120.200 -0.023 0.000 2.072 175 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 175 E C 2.159 178.632 176.600 -0.213 0.000 0.985 175 E CA 0.596 56.979 56.400 -0.028 0.000 0.801 175 E CB -0.135 29.585 29.700 0.033 0.000 0.750 175 E HN 0.254 nan 8.360 nan 0.000 0.452 176 I N 2.214 122.624 120.570 -0.267 0.000 2.163 176 I HA -0.262 3.908 4.170 -0.001 0.000 0.243 176 I C 1.778 177.770 176.117 -0.208 0.000 1.085 176 I CA 1.126 62.263 61.300 -0.272 0.000 1.347 176 I CB -1.317 36.553 38.000 -0.217 0.000 1.044 176 I HN 0.080 nan 8.210 nan 0.000 0.408 177 N N 1.313 119.934 118.700 -0.132 0.000 2.104 177 N HA -0.191 4.548 4.740 -0.001 0.000 0.190 177 N C 1.781 177.221 175.510 -0.116 0.000 1.024 177 N CA 1.235 54.227 53.050 -0.096 0.000 0.853 177 N CB -0.295 38.167 38.487 -0.043 0.000 1.008 177 N HN 0.446 nan 8.380 nan 0.000 0.424 178 K N 0.472 120.791 120.400 -0.135 0.000 2.057 178 K HA 0.025 4.345 4.320 -0.001 0.000 0.207 178 K C 2.090 178.507 176.600 -0.304 0.000 1.049 178 K CA 0.749 56.960 56.287 -0.126 0.000 0.931 178 K CB -0.113 32.397 32.500 0.016 0.000 0.714 178 K HN 0.161 nan 8.250 nan 0.000 0.440 179 I N 1.220 121.451 120.570 -0.564 0.000 2.179 179 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 179 I C 2.178 178.115 176.117 -0.301 0.000 1.088 179 I CA 1.292 62.267 61.300 -0.542 0.000 1.357 179 I CB -0.327 37.337 38.000 -0.561 0.000 1.051 179 I HN 0.118 nan 8.210 nan 0.000 0.409 180 L N 0.383 121.464 121.223 -0.237 0.000 2.079 180 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 180 L C 2.248 179.053 176.870 -0.109 0.000 1.081 180 L CA 1.743 56.485 54.840 -0.165 0.000 0.752 180 L CB -0.709 41.275 42.059 -0.126 0.000 0.896 180 L HN 0.313 nan 8.230 nan 0.000 0.433 181 D N -0.015 120.335 120.400 -0.084 0.000 2.123 181 D HA -0.211 4.428 4.640 -0.001 0.000 0.196 181 D C 2.148 178.443 176.300 -0.008 0.000 0.992 181 D CA 1.404 55.384 54.000 -0.034 0.000 0.833 181 D CB 0.131 40.926 40.800 -0.009 0.000 0.954 181 D HN 0.275 nan 8.370 nan 0.000 0.455 182 A N 0.072 122.896 122.820 0.005 0.000 1.902 182 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 182 A C 2.418 180.034 177.584 0.053 0.000 1.181 182 A CA 1.240 53.326 52.037 0.081 0.000 0.623 182 A CB -0.811 18.323 19.000 0.224 0.000 0.818 182 A HN 0.394 nan 8.150 nan 0.000 0.443 183 I N 0.205 120.742 120.570 -0.055 0.000 2.226 183 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 183 I C 1.831 177.935 176.117 -0.022 0.000 1.100 183 I CA 1.136 62.379 61.300 -0.095 0.000 1.374 183 I CB -0.466 37.404 38.000 -0.216 0.000 1.057 183 I HN 0.281 nan 8.210 nan 0.000 0.413 184 N N 1.066 119.749 118.700 -0.028 0.000 2.348 184 N HA -0.145 4.594 4.740 -0.001 0.000 0.185 184 N C 1.667 177.193 175.510 0.027 0.000 1.019 184 N CA 1.065 54.109 53.050 -0.009 0.000 0.880 184 N CB -0.249 38.225 38.487 -0.022 0.000 0.965 184 N HN 0.418 nan 8.380 nan 0.000 0.437 185 R N -1.036 119.491 120.500 0.046 0.000 2.297 185 R HA 0.115 4.455 4.340 -0.001 0.000 0.197 185 R C 1.462 177.804 176.300 0.070 0.000 0.943 185 R CA -0.200 55.924 56.100 0.040 0.000 1.038 185 R CB -0.182 30.127 30.300 0.016 0.000 0.957 185 R HN 0.118 nan 8.270 nan 0.000 0.484 186 F N 2.599 122.521 119.950 -0.047 0.000 2.065 186 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 186 F C 2.446 178.248 175.800 0.003 0.000 1.112 186 F CA 2.087 60.061 58.000 -0.044 0.000 1.212 186 F CB -0.072 38.867 39.000 -0.102 0.000 0.975 186 F HN 0.032 nan 8.300 nan 0.000 0.476 187 E N -0.011 120.340 120.200 0.251 0.000 2.058 187 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 187 E C 2.237 178.897 176.600 0.100 0.000 0.997 187 E CA 1.246 57.737 56.400 0.151 0.000 0.801 187 E CB -0.394 29.352 29.700 0.078 0.000 0.746 187 E HN 0.455 nan 8.360 nan 0.000 0.450 188 A N 0.464 123.316 122.820 0.053 0.000 1.933 188 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 188 A C 2.407 179.988 177.584 -0.005 0.000 1.175 188 A CA 1.441 53.492 52.037 0.024 0.000 0.628 188 A CB -0.583 18.419 19.000 0.003 0.000 0.814 188 A HN 0.242 nan 8.150 nan 0.000 0.444 189 V N -1.539 118.342 119.914 -0.055 0.000 2.358 189 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 189 V C 2.320 178.351 176.094 -0.105 0.000 1.047 189 V CA 2.028 64.250 62.300 -0.130 0.000 1.035 189 V CB -1.007 30.686 31.823 -0.217 0.000 0.658 189 V HN 0.701 nan 8.190 nan 0.000 0.452 190 Y N 1.755 121.925 120.300 -0.216 0.000 2.128 190 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 190 Y C 2.726 178.601 175.900 -0.042 0.000 1.154 190 Y CA 2.389 60.404 58.100 -0.142 0.000 1.149 190 Y CB -0.289 38.112 38.460 -0.099 0.000 0.976 190 Y HN 0.087 nan 8.280 nan 0.000 0.505 191 K N 0.271 120.796 120.400 0.209 0.000 2.025 191 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 191 K C 2.214 178.847 176.600 0.055 0.000 1.049 191 K CA 1.583 57.958 56.287 0.147 0.000 0.933 191 K CB -1.056 31.515 32.500 0.119 0.000 0.714 191 K HN 0.494 nan 8.250 nan 0.000 0.438 192 L N 0.897 122.132 121.223 0.020 0.000 2.083 192 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 192 L C 2.562 179.449 176.870 0.027 0.000 1.083 192 L CA 1.298 56.144 54.840 0.009 0.000 0.752 192 L CB -0.565 41.472 42.059 -0.038 0.000 0.899 192 L HN 0.234 nan 8.230 nan 0.000 0.433 193 S N -0.260 115.421 115.700 -0.032 0.000 2.368 193 S HA -0.232 4.238 4.470 -0.001 0.000 0.225 193 S C 1.982 176.645 174.600 0.105 0.000 1.030 193 S CA 1.424 59.642 58.200 0.029 0.000 0.999 193 S CB -0.174 62.956 63.200 -0.116 0.000 0.844 193 S HN 0.321 nan 8.310 nan 0.000 0.459 194 K N 0.991 121.367 120.400 -0.041 0.000 2.097 194 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 194 K C 2.271 178.891 176.600 0.034 0.000 1.049 194 K CA 1.275 57.538 56.287 -0.041 0.000 0.933 194 K CB -0.095 32.375 32.500 -0.050 0.000 0.717 194 K HN 0.386 nan 8.250 nan 0.000 0.442 195 Q N -0.916 118.929 119.800 0.074 0.000 2.079 195 Q HA -0.197 4.143 4.340 -0.001 0.000 0.200 195 Q C 1.756 177.837 176.000 0.134 0.000 0.974 195 Q CA 1.718 57.573 55.803 0.088 0.000 0.840 195 Q CB -0.256 28.535 28.738 0.087 0.000 0.898 195 Q HN 0.481 nan 8.270 nan 0.000 0.430 196 W N 1.373 122.658 121.300 -0.025 0.000 2.358 196 W HA -0.152 4.507 4.660 -0.001 0.000 0.303 196 W C 1.523 178.030 176.519 -0.019 0.000 1.208 196 W CA 1.230 58.571 57.345 -0.008 0.000 1.274 196 W CB -0.200 29.254 29.460 -0.009 0.000 1.138 196 W HN 0.005 nan 8.180 nan 0.000 0.515 197 I N 0.619 121.130 120.570 -0.098 0.000 2.226 197 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 197 I C 2.399 178.372 176.117 -0.241 0.000 1.100 197 I CA 1.994 63.086 61.300 -0.346 0.000 1.374 197 I CB -0.633 37.264 38.000 -0.173 0.000 1.057 197 I HN 0.001 nan 8.210 nan 0.000 0.413 198 E N 1.325 121.459 120.200 -0.110 0.000 2.077 198 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 198 E C 2.235 178.791 176.600 -0.073 0.000 0.989 198 E CA 1.422 57.779 56.400 -0.070 0.000 0.800 198 E CB -0.169 29.518 29.700 -0.022 0.000 0.746 198 E HN 0.212 nan 8.360 nan 0.000 0.452 199 R N -0.214 120.246 120.500 -0.067 0.000 2.096 199 R HA 0.004 4.343 4.340 -0.001 0.000 0.235 199 R C 0.788 177.042 176.300 -0.075 0.000 1.127 199 R CA 1.491 57.566 56.100 -0.040 0.000 0.968 199 R CB -0.000 30.308 30.300 0.013 0.000 0.861 199 R HN 0.139 nan 8.270 nan 0.000 0.440 200 N N 0.561 119.147 118.700 -0.190 0.000 2.273 200 N HA -0.034 4.705 4.740 -0.001 0.000 0.231 200 N C 0.514 175.911 175.510 -0.188 0.000 1.134 200 N CA 0.026 52.962 53.050 -0.189 0.000 0.856 200 N CB 0.748 38.995 38.487 -0.400 0.000 1.068 200 N HN 0.259 nan 8.380 nan 0.000 0.510 201 K N 1.741 122.054 120.400 -0.146 0.000 2.032 201 K HA -0.187 4.133 4.320 -0.001 0.000 0.209 201 K C 1.704 178.262 176.600 -0.070 0.000 1.048 201 K CA 1.343 57.561 56.287 -0.116 0.000 0.927 201 K CB 0.171 32.624 32.500 -0.078 0.000 0.712 201 K HN 0.187 nan 8.250 nan 0.000 0.441 202 E N 0.688 120.865 120.200 -0.039 0.000 2.038 202 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 202 E C 1.835 178.436 176.600 0.002 0.000 1.000 202 E CA 1.533 57.925 56.400 -0.013 0.000 0.803 202 E CB 0.100 29.799 29.700 -0.001 0.000 0.750 202 E HN 0.253 nan 8.360 nan 0.000 0.448 203 K N 0.177 120.592 120.400 0.026 0.000 2.057 203 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 203 K C 2.338 178.966 176.600 0.047 0.000 1.049 203 K CA 1.268 57.602 56.287 0.079 0.000 0.931 203 K CB -0.146 32.483 32.500 0.215 0.000 0.714 203 K HN 0.218 nan 8.250 nan 0.000 0.440 204 L N 0.536 121.732 121.223 -0.045 0.000 2.046 204 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 204 L C 2.344 179.199 176.870 -0.024 0.000 1.077 204 L CA 0.922 55.714 54.840 -0.080 0.000 0.747 204 L CB -0.539 41.404 42.059 -0.194 0.000 0.896 204 L HN -0.016 nan 8.230 nan 0.000 0.432 205 V N 0.040 119.938 119.914 -0.028 0.000 2.490 205 V HA -0.236 3.884 4.120 -0.001 0.000 0.250 205 V C 1.708 177.806 176.094 0.008 0.000 1.061 205 V CA 1.573 63.866 62.300 -0.011 0.000 1.064 205 V CB -0.614 31.200 31.823 -0.015 0.000 0.670 205 V HN 0.504 nan 8.190 nan 0.000 0.461 206 N N -0.129 118.581 118.700 0.017 0.000 2.383 206 N HA 0.047 4.787 4.740 -0.001 0.000 0.192 206 N C 0.587 176.121 175.510 0.040 0.000 1.141 206 N CA 0.091 53.157 53.050 0.026 0.000 0.851 206 N CB 0.017 38.520 38.487 0.027 0.000 0.976 206 N HN 0.339 nan 8.380 nan 0.000 0.465 207 S N 0.797 116.527 115.700 0.050 0.000 2.575 207 S HA 0.021 4.491 4.470 -0.001 0.000 0.295 207 S C 1.287 175.924 174.600 0.060 0.000 1.267 207 S CA 0.295 58.538 58.200 0.071 0.000 1.074 207 S CB 1.133 64.388 63.200 0.093 0.000 0.829 207 S HN 0.260 nan 8.310 nan 0.000 0.497 208 K N 1.414 121.851 120.400 0.062 0.000 2.287 208 K HA 0.089 4.409 4.320 -0.001 0.000 0.199 208 K C -0.046 176.590 176.600 0.059 0.000 1.061 208 K CA 0.467 56.785 56.287 0.051 0.000 0.976 208 K CB 0.319 32.844 32.500 0.042 0.000 0.898 208 K HN 0.796 nan 8.250 nan 0.000 0.492 209 E N 0.306 120.553 120.200 0.078 0.000 2.378 209 E HA 0.420 4.770 4.350 -0.001 0.000 0.283 209 E C -1.296 175.381 176.600 0.128 0.000 0.979 209 E CA -0.581 55.875 56.400 0.093 0.000 0.795 209 E CB 1.177 30.924 29.700 0.079 0.000 1.221 209 E HN -0.031 nan 8.360 nan 0.000 0.428 210 I N 1.648 122.314 120.570 0.161 0.000 2.608 210 I HA 0.599 4.769 4.170 -0.001 0.000 0.295 210 I C -0.312 175.958 176.117 0.255 0.000 1.049 210 I CA -1.000 60.432 61.300 0.221 0.000 1.063 210 I CB 2.055 40.233 38.000 0.298 0.000 1.248 210 I HN 0.384 nan 8.210 nan 0.000 0.424 211 R N 5.563 126.241 120.500 0.296 0.000 2.686 211 R HA 0.726 5.066 4.340 -0.001 0.000 0.286 211 R C -1.323 175.196 176.300 0.365 0.000 0.969 211 R CA -0.833 55.496 56.100 0.383 0.000 0.898 211 R CB 2.710 33.306 30.300 0.493 0.000 1.183 211 R HN 0.498 nan 8.270 nan 0.000 0.456 212 I N 3.825 124.610 120.570 0.358 0.000 2.433 212 I HA 0.441 4.611 4.170 -0.001 0.000 0.292 212 I C -0.302 175.978 176.117 0.273 0.000 1.001 212 I CA -0.777 60.703 61.300 0.302 0.000 1.119 212 I CB 1.828 39.954 38.000 0.209 0.000 1.289 212 I HN 0.398 nan 8.210 nan 0.000 0.438 213 I N 4.953 125.630 120.570 0.178 0.000 2.382 213 I HA 0.557 4.727 4.170 -0.001 0.000 0.286 213 I C 0.364 176.576 176.117 0.157 0.000 1.002 213 I CA -0.267 61.112 61.300 0.132 0.000 1.135 213 I CB 1.803 39.737 38.000 -0.111 0.000 1.288 213 I HN 0.665 nan 8.210 nan 0.000 0.448 214 G N 3.908 112.815 108.800 0.178 0.000 2.600 214 G HA2 0.335 4.294 3.960 -0.001 0.000 0.303 214 G HA3 0.335 4.294 3.960 -0.001 0.000 0.303 214 G C -1.367 173.625 174.900 0.155 0.000 1.253 214 G CA -0.427 44.737 45.100 0.108 0.000 0.974 214 G HN 0.583 nan 8.290 nan 0.000 0.483 215 H N -0.062 118.996 119.070 -0.019 0.000 2.551 215 H HA 0.148 4.704 4.556 -0.001 0.000 0.358 215 H C 1.912 177.247 175.328 0.011 0.000 1.151 215 H CA 0.467 56.502 56.048 -0.022 0.000 1.374 215 H CB 1.750 31.451 29.762 -0.103 0.000 1.473 215 H HN 0.493 nan 8.280 nan 0.000 0.574 216 S N 2.498 117.900 115.700 -0.498 0.000 2.402 216 S HA -0.198 4.272 4.470 -0.001 0.000 0.233 216 S C 1.143 175.761 174.600 0.030 0.000 1.030 216 S CA 1.593 59.665 58.200 -0.212 0.000 1.003 216 S CB -0.041 62.976 63.200 -0.304 0.000 0.813 216 S HN 0.662 nan 8.310 nan 0.000 0.477 217 D N 2.165 122.704 120.400 0.232 0.000 2.263 217 D HA -0.011 4.628 4.640 -0.001 0.000 0.208 217 D C 1.383 177.723 176.300 0.067 0.000 0.971 217 D CA 1.228 55.318 54.000 0.149 0.000 0.867 217 D CB -0.269 40.587 40.800 0.093 0.000 0.929 217 D HN 0.829 nan 8.370 nan 0.000 0.492 218 I N -3.021 117.582 120.570 0.054 0.000 3.569 218 I HA 0.215 4.385 4.170 -0.001 0.000 0.334 218 I C 1.188 177.319 176.117 0.024 0.000 1.570 218 I CA -0.722 60.566 61.300 -0.019 0.000 1.082 218 I CB 0.071 37.964 38.000 -0.178 0.000 1.323 218 I HN -0.290 nan 8.210 nan 0.000 0.489 219 Y N 2.843 123.113 120.300 -0.051 0.000 2.145 219 Y HA -0.051 4.499 4.550 -0.001 0.000 0.286 219 Y C 2.287 178.142 175.900 -0.075 0.000 1.145 219 Y CA 1.907 59.976 58.100 -0.051 0.000 1.148 219 Y CB -0.533 37.906 38.460 -0.035 0.000 0.981 219 Y HN 0.288 nan 8.280 nan 0.000 0.507 220 G N -0.152 108.544 108.800 -0.173 0.000 2.440 220 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 220 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 220 G C 1.389 176.154 174.900 -0.226 0.000 1.154 220 G CA 1.193 46.139 45.100 -0.258 0.000 0.767 220 G HN 0.410 nan 8.290 nan 0.000 0.552 221 D N 0.144 120.494 120.400 -0.082 0.000 2.178 221 D HA -0.064 4.576 4.640 -0.001 0.000 0.201 221 D C 2.692 178.895 176.300 -0.162 0.000 0.980 221 D CA 1.340 55.317 54.000 -0.038 0.000 0.842 221 D CB -0.477 40.341 40.800 0.031 0.000 0.948 221 D HN 0.232 nan 8.370 nan 0.000 0.472 222 T N 1.222 115.662 114.554 -0.190 0.000 2.708 222 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 222 T C 2.245 176.772 174.700 -0.288 0.000 1.037 222 T CA 0.555 62.552 62.100 -0.172 0.000 1.146 222 T CB -0.248 68.577 68.868 -0.071 0.000 0.865 222 T HN 0.133 nan 8.240 nan 0.000 0.435 223 L N 0.696 121.615 121.223 -0.507 0.000 2.046 223 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 223 L C 2.795 179.229 176.870 -0.726 0.000 1.077 223 L CA 1.356 55.799 54.840 -0.662 0.000 0.747 223 L CB -0.505 40.994 42.059 -0.934 0.000 0.896 223 L HN 0.245 nan 8.230 nan 0.000 0.432 224 E N 0.675 120.432 120.200 -0.739 0.000 2.072 224 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 224 E C 2.132 178.551 176.600 -0.302 0.000 0.985 224 E CA 1.430 57.527 56.400 -0.505 0.000 0.801 224 E CB -0.109 29.157 29.700 -0.722 0.000 0.750 224 E HN 0.330 nan 8.360 nan 0.000 0.452 225 A N 0.963 123.636 122.820 -0.244 0.000 1.908 225 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 225 A C 2.464 179.978 177.584 -0.117 0.000 1.181 225 A CA 2.365 54.311 52.037 -0.151 0.000 0.627 225 A CB -1.133 17.799 19.000 -0.112 0.000 0.818 225 A HN 0.410 nan 8.150 nan 0.000 0.445 226 A N -0.616 122.131 122.820 -0.121 0.000 1.873 226 A HA -0.003 4.317 4.320 -0.001 0.000 0.215 226 A C 2.146 179.703 177.584 -0.046 0.000 1.186 226 A CA 1.713 53.711 52.037 -0.065 0.000 0.616 226 A CB -0.681 18.266 19.000 -0.087 0.000 0.823 226 A HN 0.737 nan 8.150 nan 0.000 0.442 227 L N -0.401 120.790 121.223 -0.053 0.000 2.046 227 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 227 L C 2.124 178.988 176.870 -0.011 0.000 1.077 227 L CA 2.100 56.945 54.840 0.008 0.000 0.747 227 L CB -0.430 41.695 42.059 0.110 0.000 0.896 227 L HN 0.163 nan 8.230 nan 0.000 0.432 228 K N -0.429 119.945 120.400 -0.043 0.000 2.097 228 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 228 K C 2.204 178.791 176.600 -0.022 0.000 1.050 228 K CA 1.451 57.716 56.287 -0.036 0.000 0.938 228 K CB -0.563 31.904 32.500 -0.056 0.000 0.718 228 K HN 0.381 nan 8.250 nan 0.000 0.442 229 L N 0.889 122.095 121.223 -0.028 0.000 2.046 229 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 229 L C 2.569 179.445 176.870 0.009 0.000 1.077 229 L CA 0.747 55.582 54.840 -0.009 0.000 0.747 229 L CB -0.459 41.599 42.059 -0.001 0.000 0.896 229 L HN 0.125 nan 8.230 nan 0.000 0.432 230 L N -0.089 121.139 121.223 0.009 0.000 1.990 230 L HA -0.288 4.051 4.340 -0.001 0.000 0.213 230 L C 2.486 179.355 176.870 -0.002 0.000 1.072 230 L CA 1.760 56.606 54.840 0.009 0.000 0.755 230 L CB -0.206 41.857 42.059 0.007 0.000 0.889 230 L HN 0.276 nan 8.230 nan 0.000 0.432 231 E N -0.633 119.564 120.200 -0.005 0.000 2.204 231 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 231 E C 0.863 177.461 176.600 -0.003 0.000 0.990 231 E CA 1.169 57.564 56.400 -0.009 0.000 0.821 231 E CB -0.107 29.591 29.700 -0.003 0.000 0.750 231 E HN 0.688 nan 8.360 nan 0.000 0.477 235 I N -4.032 116.548 120.570 0.017 0.000 3.195 235 I HA 0.722 4.892 4.170 -0.001 0.000 0.313 235 I C -2.728 173.409 176.117 0.033 0.000 1.237 235 I CA -3.151 58.165 61.300 0.027 0.000 0.963 235 I CB 1.998 40.023 38.000 0.041 0.000 1.278 235 I HN -0.228 nan 8.210 nan 0.000 0.460 236 P HA 0.305 nan 4.420 nan 0.000 0.267 236 P C -1.123 176.223 177.300 0.076 0.000 1.205 236 P CA -0.034 63.096 63.100 0.050 0.000 0.765 236 P CB 0.828 32.560 31.700 0.054 0.000 0.828 237 V N 3.328 123.284 119.914 0.070 0.000 2.711 237 V HA 0.465 4.585 4.120 -0.001 0.000 0.304 237 V C -0.312 175.814 176.094 0.055 0.000 1.097 237 V CA -0.404 61.949 62.300 0.089 0.000 0.906 237 V CB 2.337 34.206 31.823 0.075 0.000 1.015 237 V HN 0.458 nan 8.190 nan 0.000 0.427 238 T N 2.592 117.189 114.554 0.071 0.000 2.893 238 T HA 0.709 5.059 4.350 -0.001 0.000 0.293 238 T C 0.141 174.748 174.700 -0.155 0.000 1.027 238 T CA -0.497 61.549 62.100 -0.090 0.000 0.988 238 T CB 2.049 70.829 68.868 -0.148 0.000 1.043 238 T HN 1.007 nan 8.240 nan 0.000 0.461 239 G N 1.237 109.852 108.800 -0.308 0.000 2.371 239 G HA2 0.666 4.626 3.960 -0.001 0.000 0.326 239 G HA3 0.666 4.626 3.960 -0.001 0.000 0.326 239 G C -1.731 172.948 174.900 -0.368 0.000 1.127 239 G CA -0.410 44.566 45.100 -0.207 0.000 0.885 239 G HN 0.581 nan 8.290 nan 0.000 0.477 240 Y N -0.338 120.096 120.300 0.223 0.000 2.562 240 Y HA 0.389 4.939 4.550 -0.000 0.000 0.345 240 Y C 0.155 176.233 175.900 0.295 0.000 1.045 240 Y CA -1.118 57.164 58.100 0.303 0.000 1.028 240 Y CB 2.003 40.671 38.460 0.347 0.000 1.297 240 Y HN 0.469 nan 8.280 nan 0.000 0.463 241 E N 1.792 122.250 120.200 0.430 0.000 2.343 241 E HA 0.045 4.394 4.350 -0.001 0.000 0.269 241 E C 0.281 177.056 176.600 0.291 0.000 1.047 241 E CA -0.104 56.446 56.400 0.249 0.000 0.874 241 E CB 0.794 30.471 29.700 -0.038 0.000 1.033 241 E HN 0.727 nan 8.360 nan 0.000 0.409 242 F N 3.663 123.672 119.950 0.099 0.000 2.065 242 F HA -0.266 4.261 4.527 -0.001 0.000 0.298 242 F C 2.152 178.047 175.800 0.159 0.000 1.112 242 F CA 2.505 60.568 58.000 0.105 0.000 1.212 242 F CB 0.027 39.051 39.000 0.041 0.000 0.975 242 F HN 0.612 nan 8.300 nan 0.000 0.476 243 E N 0.424 120.850 120.200 0.377 0.000 2.110 243 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 243 E C 2.009 178.778 176.600 0.282 0.000 0.988 243 E CA 1.688 58.265 56.400 0.295 0.000 0.804 243 E CB -0.325 29.509 29.700 0.224 0.000 0.745 243 E HN 0.407 nan 8.360 nan 0.000 0.458 244 E N -0.429 119.903 120.200 0.220 0.000 2.150 244 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 244 E C 1.902 178.635 176.600 0.221 0.000 0.985 244 E CA 0.553 57.081 56.400 0.212 0.000 0.814 244 E CB -0.488 29.302 29.700 0.150 0.000 0.752 244 E HN 0.373 nan 8.360 nan 0.000 0.466 245 F N 1.471 121.439 119.950 0.029 0.000 2.161 245 F HA -0.155 4.372 4.527 -0.001 0.000 0.300 245 F C 2.107 177.871 175.800 -0.060 0.000 1.089 245 F CA 1.071 58.989 58.000 -0.136 0.000 1.282 245 F CB -0.091 38.770 39.000 -0.231 0.000 1.010 245 F HN -0.091 nan 8.300 nan 0.000 0.485 246 I N -0.627 120.023 120.570 0.132 0.000 2.454 246 I HA -0.278 3.891 4.170 -0.001 0.000 0.254 246 I C 0.806 176.925 176.117 0.003 0.000 1.156 246 I CA 0.833 62.161 61.300 0.046 0.000 1.433 246 I CB -0.598 37.389 38.000 -0.022 0.000 1.082 246 I HN 0.065 nan 8.210 nan 0.000 0.432 247 H N 1.411 120.503 119.070 0.038 0.000 2.966 247 H HA 0.169 4.725 4.556 -0.001 0.000 0.217 247 H C 1.275 176.566 175.328 -0.062 0.000 1.906 247 H CA 0.775 56.838 56.048 0.025 0.000 1.351 247 H CB -0.205 29.569 29.762 0.020 0.000 1.722 247 H HN 0.489 nan 8.280 nan 0.000 0.562 248 G N 1.030 109.796 108.800 -0.056 0.000 2.234 248 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.235 248 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.235 248 G C 1.217 175.738 174.900 -0.632 0.000 0.997 248 G CA 0.150 45.032 45.100 -0.363 0.000 0.623 248 G HN 0.423 nan 8.290 nan 0.000 0.514 249 I N 1.576 121.757 120.570 -0.649 0.000 2.394 249 I HA -0.062 4.108 4.170 -0.001 0.000 0.251 249 I C 2.671 178.241 176.117 -0.911 0.000 1.136 249 I CA 1.732 62.500 61.300 -0.887 0.000 1.425 249 I CB -1.747 35.436 38.000 -1.361 0.000 1.079 249 I HN 0.617 nan 8.210 nan 0.000 0.425 250 Y N 1.682 121.513 120.300 -0.781 0.000 2.298 250 Y HA -0.198 4.351 4.550 -0.001 0.000 0.287 250 Y C 1.975 177.727 175.900 -0.246 0.000 1.164 250 Y CA 1.347 59.285 58.100 -0.270 0.000 1.229 250 Y CB -2.064 36.438 38.460 0.070 0.000 0.977 250 Y HN 0.168 nan 8.280 nan 0.000 0.538 251 N N 0.838 118.990 118.700 -0.913 0.000 2.205 251 N HA -0.145 4.594 4.740 -0.001 0.000 0.186 251 N C 1.661 176.933 175.510 -0.397 0.000 1.015 251 N CA 1.370 54.042 53.050 -0.630 0.000 0.862 251 N CB -0.286 37.840 38.487 -0.603 0.000 0.986 251 N HN 0.588 nan 8.380 nan 0.000 0.429 252 A N 0.082 122.706 122.820 -0.326 0.000 2.275 252 A HA 0.155 4.475 4.320 -0.001 0.000 0.212 252 A C 0.148 177.649 177.584 -0.139 0.000 1.201 252 A CA -0.110 51.806 52.037 -0.203 0.000 0.843 252 A CB 0.113 19.024 19.000 -0.147 0.000 0.873 252 A HN 0.062 nan 8.150 nan 0.000 0.492 253 I N 2.135 122.614 120.570 -0.152 0.000 2.416 253 I HA 0.204 4.374 4.170 -0.001 0.000 0.288 253 I C -0.024 176.014 176.117 -0.131 0.000 1.051 253 I CA -0.062 61.222 61.300 -0.026 0.000 1.375 253 I CB -0.085 38.056 38.000 0.235 0.000 1.407 253 I HN 0.568 nan 8.210 nan 0.000 0.516 254 N N 2.346 121.029 118.700 -0.028 0.000 3.157 254 N HA 0.234 4.974 4.740 -0.001 0.000 0.291 254 N C 0.458 175.993 175.510 0.043 0.000 1.515 254 N CA -0.383 52.644 53.050 -0.038 0.000 0.807 254 N CB 0.391 38.836 38.487 -0.071 0.000 1.672 254 N HN 0.307 nan 8.380 nan 0.000 0.592 255 S N -1.936 113.785 115.700 0.035 0.000 2.469 255 S HA -0.096 4.373 4.470 -0.001 0.000 0.238 255 S C 0.204 174.826 174.600 0.036 0.000 0.998 255 S CA 1.003 59.232 58.200 0.047 0.000 0.957 255 S CB -0.492 62.730 63.200 0.036 0.000 0.764 255 S HN 0.557 nan 8.310 nan 0.000 0.514 256 D N 1.448 121.866 120.400 0.029 0.000 2.339 256 D HA 0.240 4.880 4.640 -0.001 0.000 0.217 256 D C -0.147 176.181 176.300 0.046 0.000 1.050 256 D CA 0.146 54.166 54.000 0.032 0.000 0.856 256 D CB 0.329 41.143 40.800 0.024 0.000 0.922 256 D HN 0.326 nan 8.370 nan 0.000 0.518 257 S N 0.063 115.797 115.700 0.056 0.000 2.545 257 S HA 0.328 4.797 4.470 -0.001 0.000 0.275 257 S C 0.380 175.019 174.600 0.066 0.000 1.299 257 S CA -0.194 58.052 58.200 0.076 0.000 1.048 257 S CB 1.596 64.857 63.200 0.101 0.000 0.938 257 S HN -0.045 nan 8.310 nan 0.000 0.496 258 T N 3.480 118.080 114.554 0.077 0.000 2.823 258 T HA 0.603 4.952 4.350 -0.001 0.000 0.279 258 T C -0.341 174.371 174.700 0.019 0.000 0.998 258 T CA -0.370 61.756 62.100 0.043 0.000 0.994 258 T CB 0.332 69.248 68.868 0.079 0.000 0.960 258 T HN 0.420 nan 8.240 nan 0.000 0.448 259 I N 3.003 123.527 120.570 -0.077 0.000 2.499 259 I HA 0.445 4.614 4.170 -0.001 0.000 0.288 259 I C -1.170 174.869 176.117 -0.131 0.000 1.048 259 I CA -0.845 60.435 61.300 -0.035 0.000 1.062 259 I CB 1.744 39.736 38.000 -0.014 0.000 1.238 259 I HN 0.493 nan 8.210 nan 0.000 0.426 260 F N 6.200 126.295 119.950 0.242 0.000 2.415 260 F HA 0.537 5.063 4.527 -0.000 0.000 0.348 260 F C 0.174 176.068 175.800 0.158 0.000 1.119 260 F CA -0.493 57.663 58.000 0.261 0.000 1.069 260 F CB 1.294 40.434 39.000 0.235 0.000 1.124 260 F HN 0.182 nan 8.300 nan 0.000 0.472 261 I N 5.036 125.787 120.570 0.301 0.000 2.330 261 I HA 0.251 4.421 4.170 -0.001 0.000 0.289 261 I C -0.721 175.523 176.117 0.212 0.000 1.001 261 I CA -0.472 60.946 61.300 0.197 0.000 1.193 261 I CB 1.155 39.237 38.000 0.137 0.000 1.345 261 I HN 0.383 nan 8.210 nan 0.000 0.461 262 L N 5.863 127.175 121.223 0.148 0.000 2.302 262 L HA 0.268 4.608 4.340 -0.001 0.000 0.285 262 L C -0.208 176.674 176.870 0.020 0.000 1.090 262 L CA -0.294 54.586 54.840 0.065 0.000 0.866 262 L CB 0.113 42.038 42.059 -0.223 0.000 1.244 262 L HN 0.527 nan 8.230 nan 0.000 0.435 263 D N 1.936 122.461 120.400 0.208 0.000 2.380 263 D HA 0.071 4.711 4.640 -0.001 0.000 0.230 263 D C 1.262 177.701 176.300 0.233 0.000 1.154 263 D CA -0.256 53.835 54.000 0.151 0.000 0.859 263 D CB 1.387 42.257 40.800 0.117 0.000 1.045 263 D HN 0.539 nan 8.370 nan 0.000 0.495 264 T N 0.494 115.088 114.554 0.068 0.000 3.129 264 T HA 0.256 4.606 4.350 -0.001 0.000 0.251 264 T C 1.493 176.169 174.700 -0.041 0.000 1.117 264 T CA 0.366 62.505 62.100 0.066 0.000 1.034 264 T CB 0.052 68.834 68.868 -0.142 0.000 0.968 264 T HN 0.529 nan 8.240 nan 0.000 0.526 265 G N 1.674 110.438 108.800 -0.060 0.000 2.179 265 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.260 265 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.260 265 G C 0.737 175.560 174.900 -0.129 0.000 0.977 265 G CA 0.399 45.452 45.100 -0.079 0.000 0.641 265 G HN 0.558 nan 8.290 nan 0.000 0.533 266 K N -0.203 120.069 120.400 -0.212 0.000 2.374 266 K HA 0.189 4.508 4.320 -0.001 0.000 0.196 266 K C 0.497 177.020 176.600 -0.129 0.000 1.023 266 K CA 0.377 56.534 56.287 -0.217 0.000 1.103 266 K CB 0.483 32.716 32.500 -0.445 0.000 0.848 266 K HN 0.297 nan 8.250 nan 0.000 0.528 267 E N 1.596 121.704 120.200 -0.154 0.000 2.149 267 E HA 0.114 4.463 4.350 -0.001 0.000 0.255 267 E C -2.009 174.468 176.600 -0.205 0.000 0.888 267 E CA -2.546 53.716 56.400 -0.230 0.000 0.742 267 E CB 1.182 30.592 29.700 -0.484 0.000 1.164 267 E HN -0.155 nan 8.360 nan 0.000 0.422 268 P HA -0.075 nan 4.420 nan 0.000 0.226 268 P C 0.367 177.626 177.300 -0.068 0.000 1.153 268 P CA 0.574 63.623 63.100 -0.084 0.000 0.777 268 P CB 0.357 32.025 31.700 -0.053 0.000 0.794 269 R N -0.465 119.982 120.500 -0.089 0.000 2.313 269 R HA 0.097 4.437 4.340 -0.001 0.000 0.199 269 R C 1.961 178.317 176.300 0.092 0.000 0.958 269 R CA -0.059 56.056 56.100 0.024 0.000 1.047 269 R CB -0.398 29.987 30.300 0.141 0.000 0.955 269 R HN 0.060 nan 8.270 nan 0.000 0.481 270 V N 0.543 120.433 119.914 -0.039 0.000 2.332 270 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 270 V C 2.032 178.177 176.094 0.085 0.000 1.055 270 V CA 2.256 64.600 62.300 0.072 0.000 1.038 270 V CB -0.480 31.334 31.823 -0.014 0.000 0.651 270 V HN 0.365 nan 8.190 nan 0.000 0.450 271 T N -0.602 113.969 114.554 0.028 0.000 2.684 271 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 271 T C 1.244 175.946 174.700 0.003 0.000 1.036 271 T CA 1.123 63.229 62.100 0.010 0.000 1.148 271 T CB -0.153 68.712 68.868 -0.006 0.000 0.863 271 T HN 0.424 nan 8.240 nan 0.000 0.436 275 D N 1.689 122.027 120.400 -0.104 0.000 2.084 275 D HA -0.109 4.530 4.640 -0.001 0.000 0.194 275 D C 2.166 178.328 176.300 -0.230 0.000 0.990 275 D CA 1.618 55.535 54.000 -0.138 0.000 0.826 275 D CB -0.071 40.660 40.800 -0.116 0.000 0.971 275 D HN 0.145 nan 8.370 nan 0.000 0.453 276 V N 0.940 120.682 119.914 -0.286 0.000 2.343 276 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 276 V C 2.606 178.257 176.094 -0.738 0.000 1.051 276 V CA 1.141 63.128 62.300 -0.521 0.000 1.036 276 V CB -0.468 31.058 31.823 -0.495 0.000 0.654 276 V HN 0.201 nan 8.190 nan 0.000 0.451 277 L N -0.320 120.653 121.223 -0.416 0.000 2.093 277 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 277 L C 2.566 179.342 176.870 -0.157 0.000 1.085 277 L CA 1.506 56.216 54.840 -0.216 0.000 0.755 277 L CB -0.639 41.383 42.059 -0.061 0.000 0.904 277 L HN 0.279 nan 8.230 nan 0.000 0.435 278 S N 0.106 115.699 115.700 -0.177 0.000 2.442 278 S HA -0.101 4.369 4.470 -0.001 0.000 0.236 278 S C 1.971 176.495 174.600 -0.126 0.000 1.007 278 S CA 1.040 59.160 58.200 -0.132 0.000 0.965 278 S CB -0.365 62.760 63.200 -0.125 0.000 0.773 278 S HN 0.620 nan 8.310 nan 0.000 0.504 279 G N -0.208 108.453 108.800 -0.232 0.000 2.471 279 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.219 279 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.219 279 G C 0.879 175.757 174.900 -0.037 0.000 1.125 279 G CA 0.352 45.326 45.100 -0.209 0.000 0.775 279 G HN 0.488 nan 8.290 nan 0.000 0.548 280 W N -0.279 121.014 121.300 -0.011 0.000 2.735 280 W HA 0.388 5.048 4.660 -0.001 0.000 0.264 280 W C 0.775 177.286 176.519 -0.014 0.000 1.233 280 W CA 0.184 57.527 57.345 -0.003 0.000 1.408 280 W CB -0.367 29.103 29.460 0.017 0.000 1.038 280 W HN 0.050 nan 8.180 nan 0.000 0.603 281 T N -0.199 114.460 114.554 0.176 0.000 2.916 281 T HA 0.263 4.613 4.350 -0.001 0.000 0.305 281 T C 0.309 174.997 174.700 -0.020 0.000 1.119 281 T CA -0.349 61.794 62.100 0.072 0.000 1.008 281 T CB 2.064 70.976 68.868 0.073 0.000 1.129 281 T HN -0.081 nan 8.240 nan 0.000 0.480 282 E N 1.706 121.878 120.200 -0.046 0.000 2.478 282 E HA 0.080 4.430 4.350 -0.001 0.000 0.194 282 E C 0.177 176.645 176.600 -0.219 0.000 1.045 282 E CA 0.050 56.387 56.400 -0.104 0.000 0.868 282 E CB 0.207 29.867 29.700 -0.066 0.000 0.885 282 E HN 0.410 nan 8.360 nan 0.000 0.505 283 N N 1.395 119.962 118.700 -0.221 0.000 2.920 283 N HA 0.093 4.832 4.740 -0.001 0.000 0.310 283 N C -0.903 174.264 175.510 -0.572 0.000 1.384 283 N CA 0.115 52.931 53.050 -0.390 0.000 1.083 283 N CB 1.240 39.680 38.487 -0.078 0.000 1.389 283 N HN -0.116 nan 8.380 nan 0.000 0.521 284 V N 1.528 121.050 119.914 -0.653 0.000 2.370 284 V HA 0.477 4.597 4.120 -0.001 0.000 0.283 284 V C -0.487 175.234 176.094 -0.622 0.000 1.023 284 V CA -0.564 61.462 62.300 -0.458 0.000 0.857 284 V CB 0.527 32.216 31.823 -0.223 0.000 0.985 284 V HN 0.106 nan 8.190 nan 0.000 0.443 285 F N 3.029 122.949 119.950 -0.050 0.000 2.477 285 F HA 0.781 5.307 4.527 -0.000 0.000 0.335 285 F C 0.394 176.318 175.800 0.207 0.000 1.130 285 F CA -0.604 57.487 58.000 0.153 0.000 0.948 285 F CB 1.810 40.997 39.000 0.312 0.000 1.154 285 F HN 0.532 nan 8.300 nan 0.000 0.439 286 A N 4.771 127.783 122.820 0.321 0.000 2.317 286 A HA 0.901 5.221 4.320 -0.001 0.000 0.327 286 A C -0.768 176.898 177.584 0.137 0.000 1.178 286 A CA -0.608 51.554 52.037 0.208 0.000 0.817 286 A CB 0.668 19.741 19.000 0.122 0.000 1.189 286 A HN 0.759 nan 8.150 nan 0.000 0.489 287 I N 1.753 122.395 120.570 0.121 0.000 2.466 287 I HA 0.713 4.882 4.170 -0.001 0.000 0.289 287 I C 0.484 176.659 176.117 0.098 0.000 1.026 287 I CA -0.201 61.099 61.300 -0.001 0.000 1.078 287 I CB 2.244 40.241 38.000 -0.005 0.000 1.249 287 I HN 0.937 nan 8.210 nan 0.000 0.429 288 G N 4.454 113.208 108.800 -0.077 0.000 2.315 288 G HA2 0.175 4.135 3.960 -0.001 0.000 0.294 288 G HA3 0.175 4.135 3.960 -0.001 0.000 0.294 288 G C -0.246 174.568 174.900 -0.144 0.000 1.300 288 G CA -0.798 44.250 45.100 -0.088 0.000 0.843 288 G HN 0.545 nan 8.290 nan 0.000 0.527 289 R N -0.559 119.870 120.500 -0.119 0.000 2.115 289 R HA 0.104 4.444 4.340 -0.001 0.000 0.226 289 R C 0.212 176.473 176.300 -0.065 0.000 1.100 289 R CA 1.418 57.456 56.100 -0.104 0.000 0.980 289 R CB 0.190 30.441 30.300 -0.081 0.000 0.875 289 R HN 0.395 nan 8.270 nan 0.000 0.445 290 D N 0.345 120.720 120.400 -0.041 0.000 2.650 290 D HA 0.055 4.694 4.640 -0.001 0.000 0.265 290 D C -0.013 176.277 176.300 -0.017 0.000 1.339 290 D CA -0.042 53.941 54.000 -0.028 0.000 0.816 290 D CB 0.865 41.650 40.800 -0.025 0.000 1.091 290 D HN -0.021 nan 8.370 nan 0.000 0.483 291 V N -0.622 119.283 119.914 -0.015 0.000 3.096 291 V HA 0.242 4.362 4.120 -0.001 0.000 0.306 291 V C 0.810 176.905 176.094 0.002 0.000 1.088 291 V CA -0.224 62.077 62.300 0.002 0.000 1.129 291 V CB 0.438 32.268 31.823 0.011 0.000 1.014 291 V HN -0.060 nan 8.190 nan 0.000 0.486 292 T N 3.449 118.009 114.554 0.010 0.000 2.853 292 T HA 0.153 4.502 4.350 -0.001 0.000 0.298 292 T C 0.126 174.839 174.700 0.022 0.000 0.978 292 T CA 0.147 62.254 62.100 0.011 0.000 1.152 292 T CB -0.169 68.705 68.868 0.009 0.000 0.914 292 T HN 0.883 nan 8.240 nan 0.000 0.539 293 E N 3.750 123.962 120.200 0.019 0.000 2.217 293 E HA 0.286 4.636 4.350 -0.001 0.000 0.279 293 E C 0.102 176.727 176.600 0.042 0.000 1.068 293 E CA -0.472 55.947 56.400 0.031 0.000 0.882 293 E CB 0.347 30.060 29.700 0.022 0.000 1.039 293 E HN 0.688 nan 8.360 nan 0.000 0.418 294 N N 1.271 120.011 118.700 0.067 0.000 3.106 294 N HA 0.109 4.848 4.740 -0.001 0.000 0.253 294 N C -0.399 175.181 175.510 0.117 0.000 1.506 294 N CA -0.679 52.413 53.050 0.070 0.000 0.876 294 N CB 0.422 38.938 38.487 0.049 0.000 1.452 294 N HN -0.030 nan 8.380 nan 0.000 0.542 295 D N 0.053 120.518 120.400 0.109 0.000 2.123 295 D HA -0.106 4.534 4.640 -0.001 0.000 0.196 295 D C 0.845 177.293 176.300 0.246 0.000 0.992 295 D CA 1.525 55.612 54.000 0.144 0.000 0.833 295 D CB -0.001 40.855 40.800 0.093 0.000 0.954 295 D HN 0.555 nan 8.370 nan 0.000 0.455 296 K N 0.006 120.550 120.400 0.240 0.000 2.365 296 K HA 0.004 4.324 4.320 -0.001 0.000 0.199 296 K C 0.219 177.230 176.600 0.685 0.000 1.045 296 K CA 0.234 56.772 56.287 0.419 0.000 0.962 296 K CB 0.155 32.706 32.500 0.085 0.000 0.759 296 K HN 0.098 nan 8.250 nan 0.000 0.469 297 N N 0.902 119.858 118.700 0.427 0.000 2.492 297 N HA 0.192 4.931 4.740 -0.001 0.000 0.289 297 N C -1.189 174.396 175.510 0.126 0.000 1.133 297 N CA -0.535 52.690 53.050 0.292 0.000 0.961 297 N CB 1.363 39.932 38.487 0.136 0.000 1.186 297 N HN -0.109 nan 8.380 nan 0.000 0.493 298 L N 1.000 122.090 121.223 -0.223 0.000 2.316 298 L HA 0.384 4.724 4.340 -0.001 0.000 0.280 298 L C -0.260 176.445 176.870 -0.274 0.000 1.006 298 L CA -0.467 54.089 54.840 -0.474 0.000 0.836 298 L CB 0.580 41.926 42.059 -1.187 0.000 1.221 298 L HN 0.408 nan 8.230 nan 0.000 0.418 299 K N 6.975 127.277 120.400 -0.163 0.000 2.264 299 K HA 0.583 4.903 4.320 -0.001 0.000 0.277 299 K C -1.100 175.409 176.600 -0.152 0.000 1.067 299 K CA -0.487 55.723 56.287 -0.129 0.000 0.900 299 K CB 0.413 32.872 32.500 -0.069 0.000 1.124 299 K HN 0.752 nan 8.250 nan 0.000 0.469 300 I N 0.536 120.987 120.570 -0.198 0.000 2.498 300 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 300 I C -0.573 175.430 176.117 -0.190 0.000 1.032 300 I CA -1.064 60.113 61.300 -0.205 0.000 1.073 300 I CB 1.851 39.684 38.000 -0.278 0.000 1.251 300 I HN 0.390 nan 8.210 nan 0.000 0.426 301 D N 6.509 126.828 120.400 -0.135 0.000 2.545 301 D HA 0.331 4.970 4.640 -0.001 0.000 0.227 301 D C -0.066 176.166 176.300 -0.114 0.000 1.150 301 D CA 0.016 53.953 54.000 -0.105 0.000 1.046 301 D CB -0.040 40.720 40.800 -0.066 0.000 1.098 301 D HN 0.463 nan 8.370 nan 0.000 0.502 302 I N 1.099 121.570 120.570 -0.164 0.000 2.638 302 I HA 0.020 4.189 4.170 -0.001 0.000 0.286 302 I C 1.346 177.426 176.117 -0.061 0.000 1.088 302 I CA -0.289 60.916 61.300 -0.157 0.000 1.397 302 I CB 1.130 38.936 38.000 -0.322 0.000 1.414 302 I HN 0.114 nan 8.210 nan 0.000 0.566 303 T N 3.405 117.960 114.554 0.001 0.000 2.946 303 T HA -0.070 4.280 4.350 -0.001 0.000 0.312 303 T C 1.044 175.768 174.700 0.038 0.000 1.066 303 T CA -0.251 61.876 62.100 0.044 0.000 1.138 303 T CB 0.221 69.157 68.868 0.114 0.000 1.014 303 T HN 0.769 nan 8.240 nan 0.000 0.544 304 D N 3.138 123.556 120.400 0.030 0.000 2.355 304 D HA -0.081 4.559 4.640 -0.001 0.000 0.218 304 D C 0.711 177.014 176.300 0.005 0.000 1.004 304 D CA -0.005 54.000 54.000 0.009 0.000 0.880 304 D CB -0.458 40.338 40.800 -0.007 0.000 0.911 304 D HN 0.494 nan 8.370 nan 0.000 0.528 305 N N 2.094 120.823 118.700 0.049 0.000 2.447 305 N HA -0.025 4.715 4.740 -0.001 0.000 0.263 305 N C -1.472 173.994 175.510 -0.073 0.000 1.226 305 N CA -0.868 52.197 53.050 0.025 0.000 0.906 305 N CB 1.623 40.213 38.487 0.171 0.000 1.060 305 N HN -0.052 nan 8.380 nan 0.000 0.468 306 P HA -0.071 nan 4.420 nan 0.000 0.230 306 P C 0.257 177.302 177.300 -0.425 0.000 1.158 306 P CA 1.130 64.018 63.100 -0.354 0.000 0.769 306 P CB 0.106 31.502 31.700 -0.506 0.000 0.807 307 Y N -1.643 118.538 120.300 -0.199 0.000 2.314 307 Y HA 0.042 4.592 4.550 -0.000 0.000 0.294 307 Y C 2.307 178.026 175.900 -0.303 0.000 1.139 307 Y CA 0.854 58.770 58.100 -0.307 0.000 1.162 307 Y CB -1.318 36.865 38.460 -0.462 0.000 1.121 307 Y HN -0.182 nan 8.280 nan 0.000 0.529 308 Y N 1.465 121.843 120.300 0.132 0.000 2.561 308 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 308 Y C 2.284 178.240 175.900 0.093 0.000 1.141 308 Y CA 0.370 58.534 58.100 0.107 0.000 1.303 308 Y CB -1.167 37.416 38.460 0.206 0.000 1.015 308 Y HN 0.343 nan 8.280 nan 0.000 0.547 309 Q N -0.795 119.107 119.800 0.171 0.000 2.308 309 Q HA -0.222 4.118 4.340 -0.001 0.000 0.209 309 Q C 1.932 178.038 176.000 0.178 0.000 0.985 309 Q CA 1.827 57.736 55.803 0.178 0.000 0.881 309 Q CB -0.862 27.997 28.738 0.201 0.000 0.917 309 Q HN 0.300 nan 8.270 nan 0.000 0.443 310 T N -0.169 114.390 114.554 0.008 0.000 2.897 310 T HA -0.114 4.236 4.350 -0.001 0.000 0.271 310 T C 0.499 175.187 174.700 -0.021 0.000 1.084 310 T CA 0.983 63.021 62.100 -0.104 0.000 1.123 310 T CB -0.246 68.400 68.868 -0.371 0.000 0.865 310 T HN 0.448 nan 8.240 nan 0.000 0.496 311 F N 1.029 121.140 119.950 0.268 0.000 2.797 311 F HA 0.352 4.879 4.527 -0.000 0.000 0.302 311 F C 1.884 177.782 175.800 0.163 0.000 1.130 311 F CA 0.035 58.180 58.000 0.242 0.000 1.387 311 F CB -0.269 38.806 39.000 0.125 0.000 1.107 311 F HN 0.307 nan 8.300 nan 0.000 0.577 312 N N -2.288 116.578 118.700 0.276 0.000 2.272 312 N HA 0.020 4.760 4.740 -0.001 0.000 0.228 312 N C 1.337 176.880 175.510 0.054 0.000 1.206 312 N CA -0.030 53.066 53.050 0.077 0.000 0.855 312 N CB -0.060 38.417 38.487 -0.017 0.000 1.248 312 N HN -0.071 nan 8.380 nan 0.000 0.476 313 F N 2.561 122.556 119.950 0.076 0.000 2.102 313 F HA 0.028 4.555 4.527 -0.001 0.000 0.298 313 F C 1.877 177.683 175.800 0.010 0.000 1.105 313 F CA 1.142 59.154 58.000 0.021 0.000 1.239 313 F CB -0.036 38.977 39.000 0.022 0.000 0.991 313 F HN 0.011 nan 8.300 nan 0.000 0.474 314 I N -3.241 117.526 120.570 0.327 0.000 3.793 314 I HA 0.074 4.244 4.170 -0.001 0.000 0.315 314 I C 1.520 177.729 176.117 0.153 0.000 1.275 314 I CA 0.215 61.634 61.300 0.199 0.000 1.214 314 I CB -0.598 37.486 38.000 0.139 0.000 1.018 314 I HN -0.179 nan 8.210 nan 0.000 0.439 315 V N 3.134 123.137 119.914 0.147 0.000 2.250 315 V HA -0.200 3.920 4.120 -0.001 0.000 0.250 315 V C 0.232 176.302 176.094 -0.041 0.000 1.060 315 V CA 2.760 65.077 62.300 0.029 0.000 1.030 315 V CB -2.003 29.656 31.823 -0.274 0.000 0.643 315 V HN 0.450 nan 8.190 nan 0.000 0.445 316 P HA -0.160 nan 4.420 nan 0.000 0.216 316 P C 1.762 179.066 177.300 0.007 0.000 1.150 316 P CA 1.641 64.702 63.100 -0.065 0.000 0.843 316 P CB -0.120 31.439 31.700 -0.234 0.000 0.787 317 I N -0.033 120.503 120.570 -0.056 0.000 2.286 317 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 317 I C 2.554 178.631 176.117 -0.067 0.000 1.104 317 I CA 1.366 62.584 61.300 -0.136 0.000 1.397 317 I CB -1.780 36.107 38.000 -0.189 0.000 1.072 317 I HN 0.065 nan 8.210 nan 0.000 0.417 318 Q N 0.113 119.914 119.800 0.003 0.000 2.124 318 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 318 Q C 2.243 178.271 176.000 0.046 0.000 0.977 318 Q CA 1.161 56.996 55.803 0.054 0.000 0.850 318 Q CB -0.204 28.630 28.738 0.160 0.000 0.901 318 Q HN 0.297 nan 8.270 nan 0.000 0.429 319 L N 0.591 121.814 121.223 -0.000 0.000 2.141 319 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 319 L C 1.854 178.698 176.870 -0.042 0.000 1.094 319 L CA 1.377 56.184 54.840 -0.055 0.000 0.763 319 L CB -0.268 41.654 42.059 -0.229 0.000 0.908 319 L HN 0.212 nan 8.230 nan 0.000 0.437 320 I N -1.474 119.070 120.570 -0.044 0.000 2.163 320 I HA -0.423 3.747 4.170 -0.001 0.000 0.243 320 I C 2.490 178.584 176.117 -0.039 0.000 1.085 320 I CA 1.514 62.775 61.300 -0.065 0.000 1.347 320 I CB -0.535 37.398 38.000 -0.111 0.000 1.044 320 I HN 0.341 nan 8.210 nan 0.000 0.408 321 C N 0.765 120.051 119.300 -0.023 0.000 2.413 321 C HA -0.133 4.327 4.460 -0.001 0.000 0.277 321 C C 2.894 177.899 174.990 0.024 0.000 1.265 321 C CA 1.098 60.117 59.018 0.002 0.000 1.752 321 C CB -1.835 25.912 27.740 0.012 0.000 1.998 321 C HN 0.698 nan 8.230 nan 0.000 0.489 322 G N -0.238 108.584 108.800 0.037 0.000 2.408 322 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.215 322 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.215 322 G C 1.582 176.501 174.900 0.031 0.000 1.156 322 G CA 0.474 45.606 45.100 0.054 0.000 0.793 322 G HN 0.667 nan 8.290 nan 0.000 0.535 323 E N -0.217 119.986 120.200 0.006 0.000 2.099 323 E HA 0.089 4.438 4.350 -0.001 0.000 0.191 323 E C 2.456 179.047 176.600 -0.014 0.000 0.962 323 E CA -0.034 56.363 56.400 -0.006 0.000 0.826 323 E CB 0.098 29.782 29.700 -0.027 0.000 0.788 323 E HN 0.207 nan 8.360 nan 0.000 0.461 324 I N 1.322 121.876 120.570 -0.027 0.000 2.286 324 I HA -0.091 4.078 4.170 -0.001 0.000 0.245 324 I C -0.747 175.363 176.117 -0.011 0.000 1.104 324 I CA 0.755 62.038 61.300 -0.029 0.000 1.397 324 I CB -2.047 35.926 38.000 -0.045 0.000 1.072 324 I HN -0.032 nan 8.210 nan 0.000 0.417 325 P HA -0.147 nan 4.420 nan 0.000 0.217 325 P C 1.753 179.057 177.300 0.007 0.000 1.148 325 P CA 1.951 65.054 63.100 0.006 0.000 0.828 325 P CB -0.233 31.474 31.700 0.011 0.000 0.783 326 T N -3.323 111.236 114.554 0.008 0.000 2.962 326 T HA -0.070 4.280 4.350 -0.001 0.000 0.270 326 T C 1.533 176.236 174.700 0.005 0.000 1.088 326 T CA 0.919 63.024 62.100 0.009 0.000 1.127 326 T CB -1.112 67.763 68.868 0.012 0.000 0.883 326 T HN 0.079 nan 8.240 nan 0.000 0.493 327 L N -0.478 120.744 121.223 -0.000 0.000 2.591 327 L HA 0.335 4.674 4.340 -0.001 0.000 0.228 327 L C 1.943 178.813 176.870 0.000 0.000 1.133 327 L CA 0.228 55.067 54.840 -0.002 0.000 0.880 327 L CB -0.106 41.947 42.059 -0.009 0.000 1.033 327 L HN 0.136 nan 8.230 nan 0.000 0.450 328 R N -0.066 120.435 120.500 0.003 0.000 2.700 328 R HA 0.269 4.609 4.340 -0.001 0.000 0.377 328 R C 0.898 177.202 176.300 0.007 0.000 1.130 328 R CA 0.270 56.373 56.100 0.005 0.000 1.055 328 R CB 0.767 31.071 30.300 0.007 0.000 1.387 328 R HN 0.187 nan 8.270 nan 0.000 0.580 329 G N 0.689 109.493 108.800 0.007 0.000 2.225 329 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.267 329 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.267 329 G C -0.092 174.814 174.900 0.010 0.000 1.024 329 G CA 0.348 45.453 45.100 0.009 0.000 0.784 329 G HN 0.210 nan 8.290 nan 0.000 0.507 330 V N 0.036 119.957 119.914 0.011 0.000 2.709 330 V HA 0.515 4.635 4.120 -0.001 0.000 0.308 330 V C -0.615 175.490 176.094 0.018 0.000 1.062 330 V CA -0.948 61.360 62.300 0.014 0.000 0.901 330 V CB 2.096 33.926 31.823 0.012 0.000 1.003 330 V HN 0.313 nan 8.190 nan 0.000 0.425 331 D N 6.448 126.861 120.400 0.022 0.000 2.380 331 D HA 0.300 4.940 4.640 -0.001 0.000 0.230 331 D C -1.477 174.843 176.300 0.033 0.000 1.154 331 D CA -1.976 52.041 54.000 0.028 0.000 0.859 331 D CB 2.070 42.888 40.800 0.030 0.000 1.045 331 D HN 0.241 nan 8.370 nan 0.000 0.495 332 P HA -0.039 nan 4.420 nan 0.000 0.230 332 P C 0.834 178.165 177.300 0.051 0.000 1.158 332 P CA 0.413 63.536 63.100 0.039 0.000 0.769 332 P CB 0.417 32.141 31.700 0.040 0.000 0.807 333 S N -0.980 114.757 115.700 0.062 0.000 2.558 333 S HA 0.102 4.572 4.470 -0.001 0.000 0.217 333 S C 0.788 175.424 174.600 0.060 0.000 0.975 333 S CA 0.012 58.257 58.200 0.075 0.000 0.912 333 S CB -0.010 63.253 63.200 0.105 0.000 0.776 333 S HN -0.045 nan 8.310 nan 0.000 0.526 334 V N 3.942 123.885 119.914 0.049 0.000 2.448 334 V HA 0.380 4.500 4.120 -0.001 0.000 0.295 334 V C -2.398 173.719 176.094 0.037 0.000 1.025 334 V CA -2.144 60.183 62.300 0.044 0.000 0.859 334 V CB 1.405 33.252 31.823 0.040 0.000 0.988 334 V HN 0.086 nan 8.190 nan 0.000 0.431 335 P HA 0.214 nan 4.420 nan 0.000 0.274 335 P C 0.806 178.120 177.300 0.023 0.000 1.237 335 P CA -0.548 62.571 63.100 0.032 0.000 0.793 335 P CB 0.893 32.627 31.700 0.057 0.000 0.977 336 K N 0.330 120.727 120.400 -0.004 0.000 2.089 336 K HA -0.206 4.114 4.320 -0.001 0.000 0.210 336 K C 0.089 176.696 176.600 0.012 0.000 1.048 336 K CA 1.754 58.035 56.287 -0.010 0.000 0.926 336 K CB -0.061 32.409 32.500 -0.050 0.000 0.714 336 K HN 0.469 nan 8.250 nan 0.000 0.448 337 D N -0.730 119.687 120.400 0.028 0.000 2.602 337 D HA 0.046 4.686 4.640 -0.001 0.000 0.245 337 D C 0.319 176.693 176.300 0.123 0.000 1.325 337 D CA -0.227 53.819 54.000 0.077 0.000 0.952 337 D CB 1.796 42.662 40.800 0.110 0.000 1.317 337 D HN 0.208 nan 8.370 nan 0.000 0.577 338 T N 0.163 114.780 114.554 0.105 0.000 2.962 338 T HA -0.052 4.297 4.350 -0.001 0.000 0.270 338 T C 1.711 176.498 174.700 0.145 0.000 1.088 338 T CA 1.339 63.510 62.100 0.117 0.000 1.127 338 T CB -0.107 68.807 68.868 0.078 0.000 0.883 338 T HN 0.324 nan 8.240 nan 0.000 0.493 339 R N -0.093 120.486 120.500 0.132 0.000 2.359 339 R HA 0.480 4.820 4.340 -0.001 0.000 0.231 339 R C 1.556 177.930 176.300 0.123 0.000 0.913 339 R CA 0.247 56.414 56.100 0.112 0.000 1.075 339 R CB -1.651 28.690 30.300 0.068 0.000 1.087 339 R HN 0.585 nan 8.270 nan 0.000 0.515 340 F N 1.358 121.319 119.950 0.018 0.000 2.095 340 F HA -0.099 4.427 4.527 -0.001 0.000 0.298 340 F C 1.370 177.114 175.800 -0.093 0.000 1.104 340 F CA 1.101 59.061 58.000 -0.067 0.000 1.232 340 F CB -0.108 38.799 39.000 -0.155 0.000 0.987 340 F HN 0.380 nan 8.300 nan 0.000 0.475 344 L N 0.000 121.020 121.223 -0.338 0.000 2.949 344 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 344 L CA 0.000 54.664 54.840 -0.294 0.000 0.813 344 L CB 0.000 41.800 42.059 -0.432 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502