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 1i01_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNFEGKIALV TGASRGIGRA IAETLAARGA KVIGTATSEN GAQAISDYLG DATA SEQUENCE ANGKGLMLNV TXXXSIESVL EKIRAEFGEV DILVNNXXXX XDNLLMRMKD DATA SEQUENCE EEWNDIIETN LSSVFRLSKA VMRAMMKKRH GRIITIGSVV XXXXXXXXAN DATA SEQUENCE YAAAKAGLIG FSKSLAREVA SRGITVNVVA PGFIETDMTR AXXXXXRAGI DATA SEQUENCE LAQVPAGRLG GAQEIANAVA FLASDEAAYI TGETLHVNGG M 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N -0.270 118.301 118.700 -0.214 0.000 2.453 2 N HA -0.004 4.736 4.740 0.000 0.000 0.183 2 N C 0.638 175.867 175.510 -0.469 0.000 1.041 2 N CA 1.140 53.945 53.050 -0.409 0.000 0.900 2 N CB 0.089 38.172 38.487 -0.673 0.000 0.961 2 N HN 0.365 nan 8.380 nan 0.000 0.443 3 F N 1.201 121.153 119.950 0.004 0.000 2.653 3 F HA 0.203 4.731 4.527 0.000 0.000 0.304 3 F C 0.409 176.204 175.800 -0.007 0.000 1.092 3 F CA -0.613 57.386 58.000 -0.002 0.000 1.279 3 F CB 0.308 39.309 39.000 0.002 0.000 1.044 3 F HN -0.221 nan 8.300 nan 0.000 0.564 4 E N 1.214 121.481 120.200 0.112 0.000 2.694 4 E HA 0.008 4.358 4.350 0.000 0.000 0.250 4 E C 1.291 177.929 176.600 0.064 0.000 0.963 4 E CA 1.189 57.633 56.400 0.073 0.000 0.949 4 E CB 0.255 29.975 29.700 0.033 0.000 0.911 4 E HN 0.585 nan 8.360 nan 0.000 0.500 5 G N 3.125 111.962 108.800 0.062 0.000 2.175 5 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 5 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 5 G C 0.207 175.136 174.900 0.048 0.000 0.982 5 G CA 0.079 45.207 45.100 0.047 0.000 0.641 5 G HN 0.352 nan 8.290 nan 0.000 0.527 6 K N 0.264 120.707 120.400 0.071 0.000 2.123 6 K HA 0.701 5.021 4.320 0.000 0.000 0.259 6 K C 0.104 176.704 176.600 -0.001 0.000 0.960 6 K CA -0.626 55.695 56.287 0.056 0.000 0.872 6 K CB 1.764 34.339 32.500 0.125 0.000 1.079 6 K HN 0.284 nan 8.250 nan 0.000 0.440 7 I N 1.715 122.270 120.570 -0.025 0.000 2.378 7 I HA 0.314 4.484 4.170 0.000 0.000 0.291 7 I C -0.262 175.788 176.117 -0.112 0.000 0.992 7 I CA -0.787 60.464 61.300 -0.081 0.000 1.154 7 I CB 1.838 39.812 38.000 -0.044 0.000 1.315 7 I HN 0.505 nan 8.210 nan 0.000 0.448 8 A N 6.837 129.556 122.820 -0.169 0.000 2.331 8 A HA 0.744 5.065 4.320 0.000 0.000 0.320 8 A C -1.193 176.299 177.584 -0.154 0.000 1.138 8 A CA -0.502 51.434 52.037 -0.169 0.000 0.790 8 A CB 1.416 20.279 19.000 -0.228 0.000 1.206 8 A HN 0.593 nan 8.150 nan 0.000 0.470 9 L N 3.738 124.893 121.223 -0.114 0.000 2.280 9 L HA 0.655 4.996 4.340 0.000 0.000 0.287 9 L C -1.091 175.734 176.870 -0.076 0.000 1.023 9 L CA -0.192 54.592 54.840 -0.093 0.000 0.819 9 L CB 1.389 43.408 42.059 -0.067 0.000 1.212 9 L HN 0.361 nan 8.230 nan 0.000 0.420 10 V N 4.126 123.998 119.914 -0.069 0.000 2.350 10 V HA 0.452 4.572 4.120 0.000 0.000 0.285 10 V C 0.419 176.496 176.094 -0.028 0.000 1.014 10 V CA -0.380 61.893 62.300 -0.046 0.000 0.831 10 V CB 1.444 33.244 31.823 -0.038 0.000 1.000 10 V HN 0.871 nan 8.190 nan 0.000 0.433 11 T N 0.961 115.502 114.554 -0.022 0.000 2.910 11 T HA 0.544 4.895 4.350 0.000 0.000 0.293 11 T C 0.976 175.674 174.700 -0.002 0.000 1.015 11 T CA 0.371 62.464 62.100 -0.013 0.000 1.094 11 T CB 1.369 70.229 68.868 -0.013 0.000 0.968 11 T HN 1.931 nan 8.240 nan 0.000 0.521 12 G N 1.192 109.994 108.800 0.004 0.000 2.314 12 G HA2 0.001 3.962 3.960 0.000 0.000 0.292 12 G HA3 0.001 3.962 3.960 0.000 0.000 0.292 12 G C 0.588 175.504 174.900 0.027 0.000 1.059 12 G CA -0.060 45.047 45.100 0.013 0.000 0.982 12 G HN 1.579 nan 8.290 nan 0.000 0.505 13 A N -0.429 122.418 122.820 0.044 0.000 2.370 13 A HA 0.622 4.942 4.320 0.000 0.000 0.238 13 A C 2.181 179.860 177.584 0.158 0.000 1.289 13 A CA 1.471 53.565 52.037 0.095 0.000 0.885 13 A CB -0.125 18.942 19.000 0.111 0.000 0.961 13 A HN 0.729 nan 8.150 nan 0.000 0.499 14 S N 0.486 116.248 115.700 0.105 0.000 2.356 14 S HA -0.074 4.396 4.470 0.000 0.000 0.223 14 S C 1.249 175.908 174.600 0.099 0.000 1.032 14 S CA 1.596 59.869 58.200 0.122 0.000 1.005 14 S CB -0.114 63.126 63.200 0.066 0.000 0.867 14 S HN 0.923 nan 8.310 nan 0.000 0.449 15 R N -1.913 118.611 120.500 0.039 0.000 2.902 15 R HA 0.580 4.920 4.340 0.000 0.000 0.264 15 R C 0.776 177.064 176.300 -0.020 0.000 1.059 15 R CA -0.473 55.622 56.100 -0.008 0.000 0.935 15 R CB -0.279 30.019 30.300 -0.004 0.000 1.325 15 R HN 0.198 nan 8.270 nan 0.000 0.438 16 G N 0.845 109.625 108.800 -0.033 0.000 2.614 16 G HA2 -0.370 3.590 3.960 0.000 0.000 0.303 16 G HA3 -0.370 3.590 3.960 0.000 0.000 0.303 16 G C 0.895 175.777 174.900 -0.030 0.000 1.270 16 G CA 0.693 45.776 45.100 -0.028 0.000 0.988 16 G HN 0.634 nan 8.290 nan 0.000 0.551 17 I N 1.559 122.117 120.570 -0.020 0.000 2.151 17 I HA -0.159 4.011 4.170 0.000 0.000 0.243 17 I C 3.163 179.271 176.117 -0.015 0.000 1.080 17 I CA 2.076 63.366 61.300 -0.017 0.000 1.339 17 I CB -0.904 37.087 38.000 -0.015 0.000 1.039 17 I HN 0.659 nan 8.210 nan 0.000 0.409 18 G N 0.582 109.378 108.800 -0.007 0.000 2.446 18 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 18 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 18 G C 1.785 176.695 174.900 0.017 0.000 1.168 18 G CA 0.993 46.097 45.100 0.006 0.000 0.771 18 G HN 0.329 nan 8.290 nan 0.000 0.551 19 R N 0.516 121.013 120.500 -0.005 0.000 2.090 19 R HA 0.138 4.478 4.340 0.000 0.000 0.228 19 R C 2.836 179.077 176.300 -0.099 0.000 1.110 19 R CA 1.342 57.406 56.100 -0.059 0.000 0.973 19 R CB -0.374 29.801 30.300 -0.210 0.000 0.869 19 R HN 0.271 nan 8.270 nan 0.000 0.440 20 A N 1.186 123.961 122.820 -0.076 0.000 1.933 20 A HA -0.128 4.192 4.320 0.000 0.000 0.218 20 A C 2.122 179.693 177.584 -0.022 0.000 1.175 20 A CA 1.352 53.355 52.037 -0.057 0.000 0.628 20 A CB -0.461 18.516 19.000 -0.037 0.000 0.814 20 A HN 0.364 nan 8.150 nan 0.000 0.444 21 I N -0.400 120.164 120.570 -0.011 0.000 2.202 21 I HA -0.264 3.907 4.170 0.000 0.000 0.242 21 I C 2.999 179.114 176.117 -0.004 0.000 1.091 21 I CA 1.055 62.352 61.300 -0.006 0.000 1.368 21 I CB -0.412 37.581 38.000 -0.012 0.000 1.058 21 I HN 0.361 nan 8.210 nan 0.000 0.410 22 A N 0.590 123.424 122.820 0.022 0.000 1.902 22 A HA -0.224 4.096 4.320 0.000 0.000 0.217 22 A C 2.203 179.833 177.584 0.078 0.000 1.181 22 A CA 1.728 53.800 52.037 0.058 0.000 0.623 22 A CB -0.598 18.500 19.000 0.164 0.000 0.818 22 A HN 0.457 nan 8.150 nan 0.000 0.443 23 E N -0.954 119.287 120.200 0.068 0.000 2.106 23 E HA -0.110 4.240 4.350 0.000 0.000 0.192 23 E C 2.037 178.662 176.600 0.042 0.000 0.984 23 E CA 1.462 57.895 56.400 0.056 0.000 0.806 23 E CB -0.294 29.387 29.700 -0.032 0.000 0.750 23 E HN 0.591 nan 8.360 nan 0.000 0.458 24 T N 1.641 116.213 114.554 0.031 0.000 2.737 24 T HA -0.083 4.267 4.350 0.000 0.000 0.265 24 T C 1.975 176.723 174.700 0.079 0.000 1.038 24 T CA 0.742 62.874 62.100 0.054 0.000 1.144 24 T CB -0.142 68.759 68.868 0.054 0.000 0.866 24 T HN 0.079 nan 8.240 nan 0.000 0.434 25 L N 0.707 121.945 121.223 0.025 0.000 2.083 25 L HA -0.056 4.285 4.340 0.000 0.000 0.209 25 L C 3.017 179.905 176.870 0.028 0.000 1.083 25 L CA 1.113 55.931 54.840 -0.037 0.000 0.752 25 L CB -0.646 41.277 42.059 -0.226 0.000 0.899 25 L HN 0.245 nan 8.230 nan 0.000 0.433 26 A N 0.091 122.926 122.820 0.025 0.000 1.898 26 A HA -0.099 4.222 4.320 0.000 0.000 0.216 26 A C 2.504 180.131 177.584 0.071 0.000 1.181 26 A CA 1.483 53.543 52.037 0.039 0.000 0.620 26 A CB -0.616 18.411 19.000 0.044 0.000 0.819 26 A HN 0.373 nan 8.150 nan 0.000 0.442 27 A N -0.420 122.447 122.820 0.077 0.000 2.070 27 A HA -0.087 4.234 4.320 0.000 0.000 0.220 27 A C 1.966 179.606 177.584 0.094 0.000 1.159 27 A CA 1.152 53.234 52.037 0.075 0.000 0.656 27 A CB -0.315 18.723 19.000 0.063 0.000 0.800 27 A HN 0.510 nan 8.150 nan 0.000 0.453 28 R N -1.426 119.163 120.500 0.149 0.000 2.515 28 R HA 0.291 4.631 4.340 0.000 0.000 0.294 28 R C 1.023 177.447 176.300 0.206 0.000 1.021 28 R CA 0.457 56.667 56.100 0.183 0.000 1.081 28 R CB 0.042 30.511 30.300 0.281 0.000 1.263 28 R HN 0.602 nan 8.270 nan 0.000 0.557 29 G N 0.262 109.154 108.800 0.153 0.000 2.175 29 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 29 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 29 G C 0.232 175.214 174.900 0.137 0.000 0.982 29 G CA -0.027 45.151 45.100 0.131 0.000 0.641 29 G HN 0.496 nan 8.290 nan 0.000 0.527 30 A N 0.077 122.978 122.820 0.136 0.000 2.322 30 A HA 0.688 5.008 4.320 0.000 0.000 0.269 30 A C 0.428 177.992 177.584 -0.033 0.000 1.094 30 A CA -0.215 51.843 52.037 0.036 0.000 0.807 30 A CB 0.594 19.525 19.000 -0.115 0.000 1.047 30 A HN 0.118 nan 8.150 nan 0.000 0.487 31 K N 1.430 121.782 120.400 -0.080 0.000 2.262 31 K HA 0.417 4.738 4.320 0.000 0.000 0.282 31 K C -0.987 175.444 176.600 -0.283 0.000 1.066 31 K CA -0.081 56.103 56.287 -0.172 0.000 0.901 31 K CB 1.097 33.492 32.500 -0.175 0.000 1.089 31 K HN 0.393 nan 8.250 nan 0.000 0.476 32 V N 5.157 124.907 119.914 -0.274 0.000 2.435 32 V HA 0.407 4.527 4.120 0.000 0.000 0.290 32 V C -0.033 175.876 176.094 -0.309 0.000 1.030 32 V CA -0.966 61.183 62.300 -0.253 0.000 0.881 32 V CB 1.500 33.239 31.823 -0.138 0.000 0.983 32 V HN 0.477 nan 8.190 nan 0.000 0.445 33 I N 4.052 124.459 120.570 -0.271 0.000 2.390 33 I HA 0.609 4.779 4.170 0.000 0.000 0.283 33 I C 0.735 176.774 176.117 -0.130 0.000 1.016 33 I CA 0.299 61.468 61.300 -0.218 0.000 1.151 33 I CB 1.541 39.423 38.000 -0.198 0.000 1.293 33 I HN 0.696 nan 8.210 nan 0.000 0.458 34 G N 3.415 112.147 108.800 -0.114 0.000 2.389 34 G HA2 0.679 4.640 3.960 0.000 0.000 0.328 34 G HA3 0.679 4.640 3.960 0.000 0.000 0.328 34 G C -0.371 174.497 174.900 -0.054 0.000 1.133 34 G CA -0.364 44.697 45.100 -0.066 0.000 0.891 34 G HN 0.495 nan 8.290 nan 0.000 0.485 35 T N -1.867 112.670 114.554 -0.028 0.000 2.930 35 T HA 0.848 5.198 4.350 0.000 0.000 0.290 35 T C -0.165 174.531 174.700 -0.005 0.000 1.052 35 T CA -0.189 61.899 62.100 -0.020 0.000 1.017 35 T CB 2.104 70.961 68.868 -0.018 0.000 1.137 35 T HN 1.550 nan 8.240 nan 0.000 0.511 36 A N 0.643 123.460 122.820 -0.004 0.000 2.593 36 A HA 0.749 5.069 4.320 0.000 0.000 0.290 36 A C 1.068 178.653 177.584 0.002 0.000 1.126 36 A CA -0.155 51.885 52.037 0.004 0.000 0.695 36 A CB 0.816 19.821 19.000 0.008 0.000 1.290 36 A HN 1.247 nan 8.150 nan 0.000 0.414 37 T N -1.814 112.743 114.554 0.005 0.000 3.014 37 T HA 0.182 4.532 4.350 0.000 0.000 0.263 37 T C 1.038 175.740 174.700 0.004 0.000 1.078 37 T CA 1.398 63.501 62.100 0.004 0.000 1.135 37 T CB -0.542 68.329 68.868 0.006 0.000 0.895 37 T HN 1.470 nan 8.240 nan 0.000 0.480 38 S N 0.028 115.731 115.700 0.005 0.000 2.786 38 S HA 0.545 5.016 4.470 0.000 0.000 0.307 38 S C 0.636 175.237 174.600 0.002 0.000 1.121 38 S CA -0.892 57.310 58.200 0.004 0.000 0.975 38 S CB 1.676 64.880 63.200 0.007 0.000 1.220 38 S HN 0.017 nan 8.310 nan 0.000 0.550 39 E N 0.757 120.958 120.200 0.002 0.000 2.140 39 E HA 0.058 4.408 4.350 0.000 0.000 0.191 39 E C 1.455 178.055 176.600 -0.000 0.000 0.973 39 E CA 0.456 56.855 56.400 -0.001 0.000 0.829 39 E CB -0.490 29.210 29.700 -0.001 0.000 0.781 39 E HN 0.572 nan 8.360 nan 0.000 0.466 40 N N 0.945 119.647 118.700 0.004 0.000 2.166 40 N HA -0.111 4.629 4.740 0.000 0.000 0.186 40 N C 1.897 177.412 175.510 0.010 0.000 1.019 40 N CA 1.330 54.384 53.050 0.007 0.000 0.856 40 N CB -0.526 37.968 38.487 0.011 0.000 0.993 40 N HN 0.228 nan 8.380 nan 0.000 0.426 41 G N 0.652 109.458 108.800 0.010 0.000 2.404 41 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 41 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 41 G C 1.673 176.573 174.900 0.000 0.000 1.174 41 G CA 1.116 46.225 45.100 0.015 0.000 0.780 41 G HN 0.437 nan 8.290 nan 0.000 0.537 42 A N 0.169 122.983 122.820 -0.011 0.000 1.902 42 A HA -0.080 4.240 4.320 0.000 0.000 0.217 42 A C 2.286 179.842 177.584 -0.047 0.000 1.181 42 A CA 2.041 54.060 52.037 -0.030 0.000 0.623 42 A CB -0.489 18.498 19.000 -0.021 0.000 0.818 42 A HN 0.472 nan 8.150 nan 0.000 0.443 43 Q N -0.609 119.174 119.800 -0.028 0.000 2.119 43 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 43 Q C 2.152 178.129 176.000 -0.038 0.000 0.972 43 Q CA 1.348 57.133 55.803 -0.030 0.000 0.847 43 Q CB -0.323 28.408 28.738 -0.012 0.000 0.903 43 Q HN 0.594 nan 8.270 nan 0.000 0.433 44 A N 0.756 123.567 122.820 -0.016 0.000 1.933 44 A HA -0.161 4.159 4.320 0.000 0.000 0.218 44 A C 1.956 179.514 177.584 -0.043 0.000 1.175 44 A CA 1.236 53.282 52.037 0.016 0.000 0.628 44 A CB -0.584 18.451 19.000 0.059 0.000 0.814 44 A HN 0.478 nan 8.150 nan 0.000 0.444 45 I N -0.470 120.011 120.570 -0.147 0.000 2.202 45 I HA -0.203 3.967 4.170 0.000 0.000 0.242 45 I C 2.651 178.397 176.117 -0.618 0.000 1.091 45 I CA 1.379 62.372 61.300 -0.512 0.000 1.368 45 I CB -0.297 37.524 38.000 -0.298 0.000 1.058 45 I HN 0.216 nan 8.210 nan 0.000 0.410 46 S N 0.471 115.998 115.700 -0.289 0.000 2.383 46 S HA -0.202 4.268 4.470 0.000 0.000 0.229 46 S C 1.570 176.069 174.600 -0.168 0.000 1.030 46 S CA 1.405 59.485 58.200 -0.199 0.000 1.002 46 S CB -0.360 62.786 63.200 -0.090 0.000 0.829 46 S HN 0.427 nan 8.310 nan 0.000 0.467 47 D N 0.889 121.215 120.400 -0.123 0.000 2.092 47 D HA -0.130 4.510 4.640 0.000 0.000 0.193 47 D C 1.858 178.163 176.300 0.009 0.000 0.994 47 D CA 1.480 55.460 54.000 -0.033 0.000 0.828 47 D CB -0.491 40.319 40.800 0.017 0.000 0.963 47 D HN 0.697 nan 8.370 nan 0.000 0.450 48 Y N 0.227 120.530 120.300 0.005 0.000 2.439 48 Y HA 0.135 4.685 4.550 0.000 0.000 0.292 48 Y C 1.941 177.843 175.900 0.002 0.000 1.130 48 Y CA 0.458 58.559 58.100 0.003 0.000 1.254 48 Y CB -0.817 37.643 38.460 0.000 0.000 1.000 48 Y HN -0.065 nan 8.280 nan 0.000 0.554 49 L N 0.070 121.189 121.223 -0.173 0.000 2.270 49 L HA 0.197 4.537 4.340 0.000 0.000 0.210 49 L C 2.148 179.015 176.870 -0.005 0.000 1.104 49 L CA 0.639 55.438 54.840 -0.067 0.000 0.804 49 L CB -0.867 41.058 42.059 -0.223 0.000 0.937 49 L HN 0.586 nan 8.230 nan 0.000 0.450 50 G N 0.648 109.439 108.800 -0.016 0.000 2.622 50 G HA2 -0.465 3.495 3.960 0.000 0.000 0.307 50 G HA3 -0.465 3.495 3.960 0.000 0.000 0.307 50 G C 0.857 175.772 174.900 0.024 0.000 1.226 50 G CA 0.505 45.613 45.100 0.013 0.000 0.997 50 G HN 0.424 nan 8.290 nan 0.000 0.551 51 A N 0.079 122.921 122.820 0.037 0.000 2.238 51 A HA 0.264 4.585 4.320 0.000 0.000 0.208 51 A C 1.784 179.404 177.584 0.060 0.000 1.177 51 A CA 1.525 53.593 52.037 0.052 0.000 0.804 51 A CB -0.244 18.784 19.000 0.045 0.000 0.823 51 A HN 0.524 nan 8.150 nan 0.000 0.482 52 N N -0.095 118.628 118.700 0.038 0.000 2.280 52 N HA 0.222 4.962 4.740 0.000 0.000 0.192 52 N C 0.734 176.224 175.510 -0.033 0.000 1.109 52 N CA 1.032 54.094 53.050 0.021 0.000 0.855 52 N CB 0.932 39.434 38.487 0.025 0.000 0.974 52 N HN 0.526 nan 8.380 nan 0.000 0.482 53 G N -0.275 108.507 108.800 -0.030 0.000 2.392 53 G HA2 0.325 4.285 3.960 0.000 0.000 0.260 53 G HA3 0.325 4.285 3.960 0.000 0.000 0.260 53 G C -1.753 173.121 174.900 -0.042 0.000 1.226 53 G CA -0.528 44.491 45.100 -0.135 0.000 0.913 53 G HN 0.050 nan 8.290 nan 0.000 0.483 54 K N -1.114 119.222 120.400 -0.107 0.000 2.587 54 K HA 0.584 4.904 4.320 0.000 0.000 0.276 54 K C -0.797 175.746 176.600 -0.096 0.000 0.956 54 K CA -0.282 55.986 56.287 -0.032 0.000 0.857 54 K CB 1.817 34.405 32.500 0.147 0.000 1.431 54 K HN 1.148 nan 8.250 nan 0.000 0.420 55 G N 2.645 111.390 108.800 -0.091 0.000 2.388 55 G HA2 0.698 4.658 3.960 0.000 0.000 0.330 55 G HA3 0.698 4.658 3.960 0.000 0.000 0.330 55 G C -1.204 173.671 174.900 -0.042 0.000 1.142 55 G CA -0.653 44.389 45.100 -0.097 0.000 0.908 55 G HN 0.378 nan 8.290 nan 0.000 0.473 56 L N 1.246 122.449 121.223 -0.033 0.000 2.393 56 L HA 0.500 4.840 4.340 0.000 0.000 0.260 56 L C -0.117 176.745 176.870 -0.013 0.000 1.002 56 L CA -0.922 53.910 54.840 -0.013 0.000 0.818 56 L CB 2.726 44.785 42.059 -0.001 0.000 1.369 56 L HN 0.497 nan 8.230 nan 0.000 0.412 57 M N 4.088 123.683 119.600 -0.007 0.000 2.185 57 M HA 0.414 4.894 4.480 0.000 0.000 0.357 57 M C -1.469 174.828 176.300 -0.005 0.000 1.260 57 M CA -0.092 55.205 55.300 -0.006 0.000 1.124 57 M CB 0.783 33.381 32.600 -0.003 0.000 1.600 57 M HN 0.434 nan 8.290 nan 0.000 0.467 58 L N 6.330 127.549 121.223 -0.006 0.000 2.596 58 L HA 0.382 4.723 4.340 0.000 0.000 0.265 58 L C -1.779 175.087 176.870 -0.006 0.000 0.962 58 L CA -0.357 54.478 54.840 -0.007 0.000 0.891 58 L CB 1.669 43.721 42.059 -0.010 0.000 1.248 58 L HN 0.801 nan 8.230 nan 0.000 0.410 59 N N 4.309 123.006 118.700 -0.006 0.000 2.558 59 N HA 0.139 4.879 4.740 0.000 0.000 0.233 59 N C 1.118 176.622 175.510 -0.009 0.000 1.038 59 N CA -0.297 52.749 53.050 -0.006 0.000 0.934 59 N CB 1.107 39.591 38.487 -0.004 0.000 1.175 59 N HN 0.530 nan 8.380 nan 0.000 0.512 60 V N 0.866 120.774 119.914 -0.011 0.000 2.944 60 V HA -0.089 4.031 4.120 0.000 0.000 0.265 60 V C 1.154 177.239 176.094 -0.015 0.000 1.125 60 V CA 1.595 63.886 62.300 -0.015 0.000 1.145 60 V CB -1.947 29.866 31.823 -0.015 0.000 0.725 60 V HN 0.724 nan 8.190 nan 0.000 0.510 66 I N 2.237 122.797 120.570 -0.017 0.000 2.179 66 I HA -0.101 4.069 4.170 0.000 0.000 0.242 66 I C 2.499 178.605 176.117 -0.019 0.000 1.088 66 I CA 1.996 63.283 61.300 -0.022 0.000 1.357 66 I CB -0.240 37.740 38.000 -0.034 0.000 1.051 66 I HN 0.361 nan 8.210 nan 0.000 0.409 67 E N 0.562 120.751 120.200 -0.018 0.000 2.204 67 E HA -0.187 4.163 4.350 0.000 0.000 0.194 67 E C 2.188 178.783 176.600 -0.008 0.000 0.989 67 E CA 1.355 57.746 56.400 -0.015 0.000 0.824 67 E CB -0.149 29.542 29.700 -0.015 0.000 0.756 67 E HN 0.287 nan 8.360 nan 0.000 0.477 68 S N -1.126 114.570 115.700 -0.007 0.000 2.355 68 S HA -0.095 4.375 4.470 0.000 0.000 0.222 68 S C 1.972 176.572 174.600 0.001 0.000 1.031 68 S CA 1.317 59.515 58.200 -0.003 0.000 0.993 68 S CB -0.357 62.841 63.200 -0.003 0.000 0.859 68 S HN 0.176 nan 8.310 nan 0.000 0.453 69 V N 2.227 122.141 119.914 0.000 0.000 2.295 69 V HA -0.118 4.003 4.120 0.000 0.000 0.246 69 V C 2.447 178.549 176.094 0.013 0.000 1.049 69 V CA 1.802 64.106 62.300 0.006 0.000 1.024 69 V CB -0.709 31.113 31.823 -0.001 0.000 0.648 69 V HN 0.485 nan 8.190 nan 0.000 0.447 70 L N -0.128 121.098 121.223 0.005 0.000 2.131 70 L HA -0.180 4.160 4.340 0.000 0.000 0.210 70 L C 2.619 179.499 176.870 0.017 0.000 1.092 70 L CA 1.510 56.355 54.840 0.009 0.000 0.759 70 L CB -0.475 41.581 42.059 -0.004 0.000 0.903 70 L HN 0.383 nan 8.230 nan 0.000 0.435 71 E N 0.813 121.019 120.200 0.011 0.000 2.072 71 E HA -0.180 4.170 4.350 0.000 0.000 0.190 71 E C 2.074 178.684 176.600 0.017 0.000 0.982 71 E CA 1.405 57.812 56.400 0.010 0.000 0.803 71 E CB 0.072 29.773 29.700 0.003 0.000 0.755 71 E HN 0.243 nan 8.360 nan 0.000 0.453 72 K N -0.032 120.382 120.400 0.023 0.000 2.057 72 K HA -0.080 4.240 4.320 0.000 0.000 0.207 72 K C 2.245 178.886 176.600 0.067 0.000 1.049 72 K CA 1.569 57.874 56.287 0.031 0.000 0.931 72 K CB -0.247 32.274 32.500 0.035 0.000 0.714 72 K HN 0.222 nan 8.250 nan 0.000 0.440 73 I N 0.464 121.096 120.570 0.104 0.000 2.286 73 I HA -0.260 3.910 4.170 0.000 0.000 0.248 73 I C 2.598 178.816 176.117 0.168 0.000 1.115 73 I CA 1.038 62.461 61.300 0.204 0.000 1.392 73 I CB -0.225 37.853 38.000 0.130 0.000 1.065 73 I HN 0.143 nan 8.210 nan 0.000 0.418 74 R N 0.928 121.477 120.500 0.081 0.000 2.120 74 R HA -0.135 4.206 4.340 0.000 0.000 0.234 74 R C 2.265 178.577 176.300 0.021 0.000 1.123 74 R CA 1.433 57.564 56.100 0.051 0.000 0.975 74 R CB -0.102 30.215 30.300 0.028 0.000 0.866 74 R HN 0.383 nan 8.270 nan 0.000 0.446 75 A N -0.224 122.596 122.820 -0.001 0.000 1.975 75 A HA -0.085 4.235 4.320 0.000 0.000 0.215 75 A C 1.850 179.370 177.584 -0.107 0.000 1.170 75 A CA 1.032 53.044 52.037 -0.042 0.000 0.656 75 A CB -0.125 18.851 19.000 -0.040 0.000 0.821 75 A HN 0.446 nan 8.150 nan 0.000 0.449 76 E N -1.959 118.139 120.200 -0.171 0.000 2.166 76 E HA 0.058 4.408 4.350 0.000 0.000 0.192 76 E C 1.115 177.319 176.600 -0.659 0.000 0.967 76 E CA 0.735 56.853 56.400 -0.469 0.000 0.840 76 E CB 0.031 29.328 29.700 -0.673 0.000 0.795 76 E HN 0.584 nan 8.360 nan 0.000 0.470 77 F N -0.995 118.948 119.950 -0.012 0.000 2.577 77 F HA 0.472 4.999 4.527 0.000 0.000 0.276 77 F C 1.136 176.931 175.800 -0.008 0.000 1.032 77 F CA 0.295 58.289 58.000 -0.010 0.000 1.297 77 F CB 1.112 40.105 39.000 -0.012 0.000 1.061 77 F HN 0.178 nan 8.300 nan 0.000 0.680 78 G N 0.062 108.973 108.800 0.183 0.000 2.260 78 G HA2 0.073 4.033 3.960 0.000 0.000 0.250 78 G HA3 0.073 4.033 3.960 0.000 0.000 0.250 78 G C -1.554 173.397 174.900 0.084 0.000 1.340 78 G CA -1.069 44.090 45.100 0.099 0.000 1.056 78 G HN -0.048 nan 8.290 nan 0.000 0.471 79 E N -0.851 119.382 120.200 0.055 0.000 2.349 79 E HA 0.540 4.891 4.350 0.000 0.000 0.262 79 E C 0.303 176.922 176.600 0.031 0.000 1.088 79 E CA -0.216 56.207 56.400 0.038 0.000 0.899 79 E CB 1.555 31.273 29.700 0.029 0.000 1.044 79 E HN 0.509 nan 8.360 nan 0.000 0.420 80 V N 3.385 123.308 119.914 0.015 0.000 2.488 80 V HA 0.059 4.179 4.120 0.000 0.000 0.277 80 V C 0.017 176.114 176.094 0.006 0.000 1.046 80 V CA 0.291 62.589 62.300 -0.003 0.000 0.986 80 V CB 1.265 33.077 31.823 -0.017 0.000 0.989 80 V HN 0.701 nan 8.190 nan 0.000 0.475 81 D N 3.532 123.936 120.400 0.007 0.000 2.324 81 D HA 0.276 4.916 4.640 0.000 0.000 0.212 81 D C 0.123 176.435 176.300 0.020 0.000 0.984 81 D CA 0.502 54.529 54.000 0.045 0.000 0.885 81 D CB 0.497 41.348 40.800 0.083 0.000 0.996 81 D HN 0.468 nan 8.370 nan 0.000 0.505 82 I N 1.484 122.033 120.570 -0.034 0.000 2.447 82 I HA 0.297 4.467 4.170 0.000 0.000 0.287 82 I C -1.439 174.632 176.117 -0.077 0.000 1.023 82 I CA -1.044 60.214 61.300 -0.071 0.000 1.083 82 I CB 2.312 40.222 38.000 -0.150 0.000 1.245 82 I HN -0.123 nan 8.210 nan 0.000 0.434 83 L N 8.576 129.763 121.223 -0.060 0.000 2.325 83 L HA 0.635 4.975 4.340 0.000 0.000 0.281 83 L C -1.077 175.765 176.870 -0.047 0.000 1.004 83 L CA -0.393 54.417 54.840 -0.050 0.000 0.823 83 L CB 1.668 43.709 42.059 -0.031 0.000 1.236 83 L HN 0.318 nan 8.230 nan 0.000 0.415 84 V N 5.439 125.324 119.914 -0.049 0.000 2.350 84 V HA 0.490 4.610 4.120 0.000 0.000 0.285 84 V C -0.405 175.674 176.094 -0.025 0.000 1.014 84 V CA -0.750 61.527 62.300 -0.039 0.000 0.831 84 V CB 1.378 33.171 31.823 -0.050 0.000 1.000 84 V HN 0.743 nan 8.190 nan 0.000 0.433 85 N N 4.497 123.190 118.700 -0.012 0.000 2.414 85 N HA 0.346 5.086 4.740 0.000 0.000 0.256 85 N C -0.502 175.004 175.510 -0.006 0.000 1.029 85 N CA -0.174 52.873 53.050 -0.005 0.000 0.948 85 N CB 1.488 39.981 38.487 0.009 0.000 1.102 85 N HN 0.596 nan 8.380 nan 0.000 0.496 93 N N 2.280 121.050 118.700 0.117 0.000 3.308 93 N HA 0.262 5.002 4.740 0.000 0.000 0.276 93 N C -1.429 174.132 175.510 0.085 0.000 1.533 93 N CA -0.663 52.438 53.050 0.085 0.000 0.878 93 N CB 0.800 39.328 38.487 0.069 0.000 1.566 93 N HN 0.305 nan 8.380 nan 0.000 0.546 94 L N 0.967 122.231 121.223 0.068 0.000 2.426 94 L HA 0.310 4.650 4.340 0.000 0.000 0.271 94 L C 1.619 178.530 176.870 0.069 0.000 1.169 94 L CA -0.284 54.594 54.840 0.064 0.000 0.836 94 L CB 0.136 42.223 42.059 0.047 0.000 1.112 94 L HN 0.655 nan 8.230 nan 0.000 0.465 95 L N 3.391 124.660 121.223 0.076 0.000 2.012 95 L HA -0.218 4.122 4.340 0.000 0.000 0.210 95 L C 1.932 178.830 176.870 0.046 0.000 1.073 95 L CA 1.318 56.209 54.840 0.086 0.000 0.748 95 L CB -0.386 41.728 42.059 0.090 0.000 0.891 95 L HN 0.725 nan 8.230 nan 0.000 0.431 96 M N -0.839 118.777 119.600 0.026 0.000 2.632 96 M HA -0.131 4.349 4.480 0.000 0.000 0.256 96 M C 1.971 178.276 176.300 0.008 0.000 1.080 96 M CA 1.080 56.382 55.300 0.003 0.000 1.084 96 M CB -0.917 31.683 32.600 0.001 0.000 1.439 96 M HN 0.140 nan 8.290 nan 0.000 0.509 97 R N -0.169 120.347 120.500 0.026 0.000 2.237 97 R HA 0.261 4.601 4.340 0.000 0.000 0.195 97 R C 0.544 176.865 176.300 0.035 0.000 0.956 97 R CA 0.200 56.316 56.100 0.027 0.000 1.029 97 R CB 0.060 30.380 30.300 0.033 0.000 0.972 97 R HN 0.189 nan 8.270 nan 0.000 0.493 98 M N 1.376 121.007 119.600 0.052 0.000 2.252 98 M HA 0.029 4.509 4.480 0.000 0.000 0.329 98 M C -0.118 176.212 176.300 0.050 0.000 1.101 98 M CA 0.766 56.110 55.300 0.072 0.000 1.117 98 M CB 0.558 33.241 32.600 0.138 0.000 1.563 98 M HN -0.150 nan 8.290 nan 0.000 0.445 99 K N 1.821 122.256 120.400 0.058 0.000 2.139 99 K HA 0.200 4.521 4.320 0.000 0.000 0.243 99 K C 0.266 176.906 176.600 0.067 0.000 0.983 99 K CA -0.577 55.734 56.287 0.039 0.000 0.890 99 K CB 0.739 33.258 32.500 0.032 0.000 1.090 99 K HN 0.585 nan 8.250 nan 0.000 0.445 100 D N 1.649 122.073 120.400 0.039 0.000 2.158 100 D HA -0.172 4.468 4.640 0.000 0.000 0.197 100 D C 1.260 177.632 176.300 0.119 0.000 0.995 100 D CA 1.635 55.674 54.000 0.065 0.000 0.846 100 D CB 0.384 41.196 40.800 0.020 0.000 0.941 100 D HN 0.447 nan 8.370 nan 0.000 0.456 101 E N 1.030 121.274 120.200 0.073 0.000 2.023 101 E HA -0.182 4.168 4.350 0.000 0.000 0.196 101 E C 1.967 178.600 176.600 0.055 0.000 1.003 101 E CA 0.948 57.382 56.400 0.057 0.000 0.809 101 E CB -0.371 29.349 29.700 0.034 0.000 0.755 101 E HN 0.409 nan 8.360 nan 0.000 0.449 102 E N -0.095 120.139 120.200 0.056 0.000 2.058 102 E HA -0.218 4.132 4.350 0.000 0.000 0.194 102 E C 1.826 178.426 176.600 -0.000 0.000 0.997 102 E CA 1.188 57.600 56.400 0.020 0.000 0.801 102 E CB -0.300 29.417 29.700 0.029 0.000 0.746 102 E HN 0.456 nan 8.360 nan 0.000 0.450 103 W N 1.965 123.214 121.300 -0.085 0.000 2.318 103 W HA -0.243 4.417 4.660 0.000 0.000 0.313 103 W C 1.494 177.957 176.519 -0.094 0.000 1.221 103 W CA 1.750 59.036 57.345 -0.098 0.000 1.266 103 W CB -0.491 28.928 29.460 -0.069 0.000 1.150 103 W HN 0.148 nan 8.180 nan 0.000 0.496 104 N N 0.869 119.616 118.700 0.080 0.000 2.142 104 N HA -0.164 4.576 4.740 0.000 0.000 0.186 104 N C 1.113 176.556 175.510 -0.111 0.000 1.023 104 N CA 1.944 54.991 53.050 -0.004 0.000 0.852 104 N CB -1.036 37.497 38.487 0.076 0.000 0.998 104 N HN 0.110 nan 8.380 nan 0.000 0.424 105 D N 1.115 121.462 120.400 -0.088 0.000 2.133 105 D HA -0.068 4.572 4.640 0.000 0.000 0.195 105 D C 2.046 178.251 176.300 -0.160 0.000 0.997 105 D CA 0.674 54.617 54.000 -0.094 0.000 0.840 105 D CB -0.205 40.557 40.800 -0.062 0.000 0.947 105 D HN 0.254 nan 8.370 nan 0.000 0.452 106 I N 0.336 120.742 120.570 -0.273 0.000 2.252 106 I HA -0.206 3.965 4.170 0.000 0.000 0.245 106 I C 1.954 177.865 176.117 -0.345 0.000 1.102 106 I CA 0.467 61.539 61.300 -0.381 0.000 1.385 106 I CB -0.080 37.525 38.000 -0.659 0.000 1.064 106 I HN 0.054 nan 8.210 nan 0.000 0.414 107 I N 0.695 121.018 120.570 -0.411 0.000 2.286 107 I HA -0.219 3.951 4.170 0.000 0.000 0.248 107 I C 2.534 178.534 176.117 -0.196 0.000 1.115 107 I CA 1.528 62.624 61.300 -0.341 0.000 1.392 107 I CB -1.243 36.542 38.000 -0.359 0.000 1.065 107 I HN 0.285 nan 8.210 nan 0.000 0.418 108 E N 0.411 120.522 120.200 -0.149 0.000 2.046 108 E HA -0.097 4.253 4.350 0.000 0.000 0.190 108 E C 2.212 178.768 176.600 -0.073 0.000 0.982 108 E CA 1.361 57.707 56.400 -0.090 0.000 0.800 108 E CB -0.854 28.810 29.700 -0.060 0.000 0.756 108 E HN 0.370 nan 8.360 nan 0.000 0.449 109 T N 1.585 116.095 114.554 -0.074 0.000 2.867 109 T HA -0.037 4.313 4.350 0.000 0.000 0.268 109 T C 1.414 176.093 174.700 -0.035 0.000 1.057 109 T CA 1.278 63.352 62.100 -0.043 0.000 1.136 109 T CB -0.166 68.687 68.868 -0.025 0.000 0.874 109 T HN 0.250 nan 8.240 nan 0.000 0.466 110 N N -0.568 118.099 118.700 -0.055 0.000 2.250 110 N HA 0.237 4.977 4.740 0.000 0.000 0.190 110 N C 1.138 176.614 175.510 -0.057 0.000 1.116 110 N CA 0.008 53.039 53.050 -0.033 0.000 0.881 110 N CB 0.459 38.949 38.487 0.004 0.000 1.006 110 N HN 0.115 nan 8.380 nan 0.000 0.491 111 L N -0.129 121.036 121.223 -0.097 0.000 2.675 111 L HA 0.319 4.659 4.340 0.000 0.000 0.178 111 L C 1.833 178.612 176.870 -0.152 0.000 1.135 111 L CA 1.202 55.966 54.840 -0.126 0.000 0.855 111 L CB -0.496 41.472 42.059 -0.152 0.000 1.235 111 L HN -0.217 nan 8.230 nan 0.000 0.499 112 S N 0.126 115.751 115.700 -0.125 0.000 2.400 112 S HA -0.187 4.283 4.470 0.000 0.000 0.232 112 S C 2.014 176.615 174.600 0.002 0.000 1.025 112 S CA 1.541 59.702 58.200 -0.065 0.000 0.993 112 S CB -0.593 62.580 63.200 -0.044 0.000 0.808 112 S HN 0.736 nan 8.310 nan 0.000 0.478 113 S N 1.346 117.027 115.700 -0.032 0.000 2.382 113 S HA -0.049 4.421 4.470 0.000 0.000 0.228 113 S C 1.842 176.421 174.600 -0.036 0.000 1.027 113 S CA 1.074 59.258 58.200 -0.026 0.000 0.991 113 S CB -0.703 62.481 63.200 -0.027 0.000 0.823 113 S HN 0.296 nan 8.310 nan 0.000 0.469 114 V N 1.260 121.146 119.914 -0.045 0.000 2.427 114 V HA -0.067 4.053 4.120 0.000 0.000 0.248 114 V C 2.126 178.200 176.094 -0.034 0.000 1.051 114 V CA 1.911 64.200 62.300 -0.019 0.000 1.048 114 V CB -1.071 30.760 31.823 0.013 0.000 0.666 114 V HN 0.596 nan 8.190 nan 0.000 0.456 115 F N 1.551 121.288 119.950 -0.355 0.000 2.102 115 F HA -0.144 4.384 4.527 0.000 0.000 0.298 115 F C 2.523 178.257 175.800 -0.111 0.000 1.105 115 F CA 1.679 59.432 58.000 -0.412 0.000 1.239 115 F CB -0.349 38.304 39.000 -0.578 0.000 0.991 115 F HN -0.035 nan 8.300 nan 0.000 0.474 116 R N 0.194 120.507 120.500 -0.312 0.000 2.075 116 R HA -0.095 4.246 4.340 0.000 0.000 0.232 116 R C 2.391 178.547 176.300 -0.239 0.000 1.126 116 R CA 1.614 57.501 56.100 -0.355 0.000 0.963 116 R CB -0.672 29.549 30.300 -0.132 0.000 0.858 116 R HN 0.381 nan 8.270 nan 0.000 0.435 117 L N 0.195 121.338 121.223 -0.134 0.000 2.072 117 L HA -0.137 4.203 4.340 0.000 0.000 0.205 117 L C 2.324 179.150 176.870 -0.072 0.000 1.079 117 L CA 1.158 55.949 54.840 -0.082 0.000 0.752 117 L CB -0.222 41.812 42.059 -0.042 0.000 0.906 117 L HN 0.155 nan 8.230 nan 0.000 0.436 118 S N -0.430 115.246 115.700 -0.041 0.000 2.382 118 S HA -0.244 4.226 4.470 0.000 0.000 0.228 118 S C 1.911 176.481 174.600 -0.050 0.000 1.027 118 S CA 1.392 59.598 58.200 0.009 0.000 0.991 118 S CB -0.154 63.144 63.200 0.163 0.000 0.823 118 S HN 0.293 nan 8.310 nan 0.000 0.469 119 K N 1.258 121.560 120.400 -0.163 0.000 2.097 119 K HA 0.003 4.323 4.320 0.000 0.000 0.205 119 K C 2.140 178.662 176.600 -0.131 0.000 1.050 119 K CA 1.078 57.244 56.287 -0.202 0.000 0.938 119 K CB -0.280 31.945 32.500 -0.458 0.000 0.718 119 K HN 0.314 nan 8.250 nan 0.000 0.442 120 A N 0.431 123.176 122.820 -0.125 0.000 2.015 120 A HA -0.071 4.250 4.320 0.000 0.000 0.219 120 A C 1.939 179.494 177.584 -0.049 0.000 1.163 120 A CA 1.528 53.516 52.037 -0.080 0.000 0.646 120 A CB -0.258 18.697 19.000 -0.075 0.000 0.806 120 A HN 0.288 nan 8.150 nan 0.000 0.448 121 V N -5.014 114.873 119.914 -0.044 0.000 3.644 121 V HA 0.109 4.229 4.120 0.000 0.000 0.267 121 V C 1.871 177.953 176.094 -0.020 0.000 1.277 121 V CA 0.545 62.829 62.300 -0.026 0.000 1.096 121 V CB -0.300 31.509 31.823 -0.023 0.000 0.828 121 V HN 0.263 nan 8.190 nan 0.000 0.446 122 M N 0.820 120.406 119.600 -0.024 0.000 2.117 122 M HA -0.079 4.401 4.480 0.000 0.000 0.262 122 M C 2.321 178.615 176.300 -0.011 0.000 1.065 122 M CA 1.871 57.161 55.300 -0.018 0.000 1.114 122 M CB -0.969 31.620 32.600 -0.018 0.000 1.361 122 M HN 0.356 nan 8.290 nan 0.000 0.408 123 R N 0.149 120.641 120.500 -0.012 0.000 2.112 123 R HA -0.152 4.189 4.340 0.000 0.000 0.242 123 R C 2.293 178.593 176.300 0.001 0.000 1.137 123 R CA 2.255 58.352 56.100 -0.005 0.000 0.944 123 R CB -1.021 29.275 30.300 -0.007 0.000 0.857 123 R HN 0.474 nan 8.270 nan 0.000 0.435 124 A N 0.345 123.166 122.820 0.002 0.000 1.873 124 A HA -0.262 4.058 4.320 0.000 0.000 0.218 124 A C 2.240 179.835 177.584 0.017 0.000 1.193 124 A CA 2.112 54.154 52.037 0.010 0.000 0.629 124 A CB -0.625 18.381 19.000 0.010 0.000 0.826 124 A HN 0.297 nan 8.150 nan 0.000 0.447 125 M N -1.153 118.455 119.600 0.015 0.000 2.082 125 M HA -0.228 4.252 4.480 0.000 0.000 0.258 125 M C 2.474 178.787 176.300 0.022 0.000 1.069 125 M CA 1.995 57.309 55.300 0.023 0.000 1.102 125 M CB -0.519 32.082 32.600 0.002 0.000 1.336 125 M HN 0.448 nan 8.290 nan 0.000 0.404 126 M N -0.576 119.029 119.600 0.009 0.000 2.117 126 M HA -0.228 4.252 4.480 0.000 0.000 0.262 126 M C 2.198 178.508 176.300 0.016 0.000 1.065 126 M CA 1.719 57.024 55.300 0.008 0.000 1.114 126 M CB -0.655 31.946 32.600 0.002 0.000 1.361 126 M HN 0.201 nan 8.290 nan 0.000 0.408 127 K N 0.662 121.072 120.400 0.016 0.000 2.057 127 K HA -0.139 4.181 4.320 0.000 0.000 0.207 127 K C 1.705 178.321 176.600 0.026 0.000 1.049 127 K CA 1.327 57.625 56.287 0.018 0.000 0.931 127 K CB 0.097 32.606 32.500 0.014 0.000 0.714 127 K HN 0.230 nan 8.250 nan 0.000 0.440 128 K N 0.034 120.455 120.400 0.036 0.000 2.459 128 K HA 0.074 4.394 4.320 0.000 0.000 0.193 128 K C -0.028 176.615 176.600 0.072 0.000 1.030 128 K CA 0.152 56.469 56.287 0.050 0.000 1.026 128 K CB 0.224 32.762 32.500 0.063 0.000 0.809 128 K HN 0.104 nan 8.250 nan 0.000 0.504 129 R N 0.773 121.309 120.500 0.060 0.000 3.741 129 R HA -0.210 4.130 4.340 0.000 0.000 0.292 129 R C -0.475 175.891 176.300 0.109 0.000 1.176 129 R CA 0.800 56.936 56.100 0.061 0.000 0.794 129 R CB -2.100 28.230 30.300 0.051 0.000 1.213 129 R HN 0.415 nan 8.270 nan 0.000 0.494 130 H N -1.143 117.930 119.070 0.005 0.000 3.029 130 H HA 0.556 5.113 4.556 0.000 0.000 0.358 130 H C -0.476 174.853 175.328 0.003 0.000 1.129 130 H CA 0.462 56.514 56.048 0.007 0.000 1.230 130 H CB 2.214 31.984 29.762 0.013 0.000 1.827 130 H HN 0.290 nan 8.280 nan 0.000 0.530 131 G N 3.424 112.027 108.800 -0.329 0.000 2.519 131 G HA2 0.400 4.360 3.960 0.000 0.000 0.292 131 G HA3 0.400 4.360 3.960 0.000 0.000 0.292 131 G C -1.846 172.939 174.900 -0.192 0.000 1.507 131 G CA -0.836 44.182 45.100 -0.138 0.000 0.806 131 G HN 0.434 nan 8.290 nan 0.000 0.523 132 R N 0.242 120.685 120.500 -0.095 0.000 2.538 132 R HA 0.523 4.863 4.340 0.000 0.000 0.292 132 R C -1.266 174.996 176.300 -0.062 0.000 1.008 132 R CA -0.671 55.377 56.100 -0.088 0.000 0.896 132 R CB 2.057 32.321 30.300 -0.060 0.000 1.187 132 R HN 0.499 nan 8.270 nan 0.000 0.440 133 I N 4.958 125.492 120.570 -0.060 0.000 2.439 133 I HA 0.456 4.626 4.170 0.000 0.000 0.285 133 I C -0.349 175.747 176.117 -0.035 0.000 1.021 133 I CA -0.546 60.731 61.300 -0.038 0.000 1.091 133 I CB 1.726 39.712 38.000 -0.024 0.000 1.242 133 I HN 0.383 nan 8.210 nan 0.000 0.439 134 I N 5.267 125.819 120.570 -0.029 0.000 2.436 134 I HA 0.394 4.564 4.170 0.000 0.000 0.289 134 I C -0.371 175.740 176.117 -0.011 0.000 1.010 134 I CA -0.377 60.908 61.300 -0.025 0.000 1.098 134 I CB 2.295 40.276 38.000 -0.031 0.000 1.266 134 I HN 0.411 nan 8.210 nan 0.000 0.434 135 T N 6.488 121.040 114.554 -0.003 0.000 2.797 135 T HA 0.541 4.891 4.350 0.000 0.000 0.279 135 T C -0.295 174.399 174.700 -0.011 0.000 0.991 135 T CA -0.380 61.724 62.100 0.005 0.000 0.979 135 T CB 1.393 70.282 68.868 0.034 0.000 0.943 135 T HN 0.122 nan 8.240 nan 0.000 0.444 136 I N 3.266 123.828 120.570 -0.014 0.000 2.325 136 I HA 0.407 4.577 4.170 0.000 0.000 0.291 136 I C 1.209 177.309 176.117 -0.028 0.000 1.019 136 I CA -0.013 61.273 61.300 -0.025 0.000 1.302 136 I CB 0.784 38.770 38.000 -0.023 0.000 1.401 136 I HN 0.751 nan 8.210 nan 0.000 0.485 137 G N 4.122 112.897 108.800 -0.042 0.000 2.684 137 G HA2 0.282 4.242 3.960 0.000 0.000 0.255 137 G HA3 0.282 4.242 3.960 0.000 0.000 0.255 137 G C -0.206 174.662 174.900 -0.053 0.000 1.219 137 G CA -0.551 44.524 45.100 -0.042 0.000 0.901 137 G HN 0.589 nan 8.290 nan 0.000 0.548 138 S N -0.919 114.746 115.700 -0.058 0.000 2.549 138 S HA 0.247 4.717 4.470 0.000 0.000 0.279 138 S C 0.698 175.222 174.600 -0.127 0.000 1.321 138 S CA -0.739 57.401 58.200 -0.100 0.000 1.054 138 S CB 1.431 64.552 63.200 -0.131 0.000 0.899 138 S HN 0.474 nan 8.310 nan 0.000 0.497 139 V N 3.211 123.044 119.914 -0.136 0.000 3.376 139 V HA 0.159 4.279 4.120 0.000 0.000 0.303 139 V C 0.707 176.676 176.094 -0.209 0.000 1.100 139 V CA -0.247 61.964 62.300 -0.149 0.000 1.126 139 V CB 0.704 32.469 31.823 -0.096 0.000 1.085 139 V HN 0.695 nan 8.190 nan 0.000 0.480 150 N N -0.211 118.586 118.700 0.162 0.000 2.494 150 N HA -0.019 4.721 4.740 0.000 0.000 0.182 150 N C 0.774 176.218 175.510 -0.110 0.000 1.076 150 N CA 1.287 54.380 53.050 0.072 0.000 0.908 150 N CB -0.357 38.164 38.487 0.056 0.000 0.967 150 N HN 0.551 nan 8.380 nan 0.000 0.449 151 Y N 0.253 120.530 120.300 -0.040 0.000 2.467 151 Y HA 0.499 5.049 4.550 0.000 0.000 0.250 151 Y C 2.312 178.169 175.900 -0.072 0.000 1.155 151 Y CA -0.295 57.755 58.100 -0.084 0.000 1.249 151 Y CB 0.159 38.582 38.460 -0.062 0.000 1.146 151 Y HN 0.107 nan 8.280 nan 0.000 0.524 152 A N 0.624 123.497 122.820 0.088 0.000 1.892 152 A HA -0.221 4.099 4.320 0.000 0.000 0.218 152 A C 2.427 180.029 177.584 0.029 0.000 1.188 152 A CA 2.268 54.344 52.037 0.066 0.000 0.631 152 A CB -0.988 18.062 19.000 0.082 0.000 0.822 152 A HN 0.386 nan 8.150 nan 0.000 0.447 153 A N -0.527 122.285 122.820 -0.014 0.000 1.897 153 A HA 0.265 4.585 4.320 0.000 0.000 0.215 153 A C 2.520 180.050 177.584 -0.091 0.000 1.181 153 A CA 1.892 53.911 52.037 -0.030 0.000 0.620 153 A CB -1.022 17.969 19.000 -0.016 0.000 0.821 153 A HN 1.073 nan 8.150 nan 0.000 0.443 154 A N -0.144 122.570 122.820 -0.178 0.000 1.902 154 A HA -0.173 4.147 4.320 0.000 0.000 0.217 154 A C 2.144 179.700 177.584 -0.047 0.000 1.181 154 A CA 2.015 53.962 52.037 -0.149 0.000 0.623 154 A CB -0.456 18.425 19.000 -0.197 0.000 0.818 154 A HN 0.538 nan 8.150 nan 0.000 0.443 155 K N -0.429 119.968 120.400 -0.004 0.000 2.026 155 K HA -0.074 4.246 4.320 0.000 0.000 0.208 155 K C 2.163 178.775 176.600 0.021 0.000 1.048 155 K CA 1.211 57.510 56.287 0.020 0.000 0.929 155 K CB -0.311 32.210 32.500 0.036 0.000 0.713 155 K HN 0.366 nan 8.250 nan 0.000 0.439 156 A N 0.537 123.371 122.820 0.023 0.000 1.930 156 A HA -0.035 4.286 4.320 0.000 0.000 0.217 156 A C 2.302 179.907 177.584 0.036 0.000 1.175 156 A CA 1.716 53.772 52.037 0.032 0.000 0.627 156 A CB -0.967 18.055 19.000 0.037 0.000 0.815 156 A HN 0.544 nan 8.150 nan 0.000 0.443 157 G N -0.322 108.492 108.800 0.022 0.000 2.422 157 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 157 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 157 G C 1.450 176.395 174.900 0.074 0.000 1.140 157 G CA 1.110 46.228 45.100 0.031 0.000 0.775 157 G HN 0.450 nan 8.290 nan 0.000 0.545 158 L N 0.716 121.975 121.223 0.060 0.000 2.046 158 L HA 0.106 4.446 4.340 0.000 0.000 0.208 158 L C 2.633 179.588 176.870 0.142 0.000 1.077 158 L CA 1.361 56.267 54.840 0.109 0.000 0.747 158 L CB -0.352 41.741 42.059 0.058 0.000 0.896 158 L HN 0.245 nan 8.230 nan 0.000 0.432 159 I N -0.771 119.845 120.570 0.077 0.000 2.315 159 I HA -0.186 3.985 4.170 0.000 0.000 0.248 159 I C 2.420 178.567 176.117 0.050 0.000 1.117 159 I CA 1.176 62.505 61.300 0.048 0.000 1.404 159 I CB -0.995 37.021 38.000 0.027 0.000 1.071 159 I HN 0.414 nan 8.210 nan 0.000 0.419 160 G N 0.701 109.543 108.800 0.069 0.000 2.418 160 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 160 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 160 G C 1.589 176.536 174.900 0.078 0.000 1.158 160 G CA 0.440 45.576 45.100 0.060 0.000 0.771 160 G HN 0.338 nan 8.290 nan 0.000 0.545 161 F N 2.269 122.216 119.950 -0.006 0.000 2.134 161 F HA -0.056 4.471 4.527 0.000 0.000 0.299 161 F C 2.821 178.628 175.800 0.011 0.000 1.097 161 F CA 1.780 59.782 58.000 0.004 0.000 1.264 161 F CB -0.369 38.639 39.000 0.014 0.000 1.001 161 F HN 0.144 nan 8.300 nan 0.000 0.479 162 S N 0.433 116.053 115.700 -0.134 0.000 2.368 162 S HA -0.191 4.279 4.470 0.000 0.000 0.225 162 S C 1.924 176.399 174.600 -0.208 0.000 1.030 162 S CA 1.506 59.576 58.200 -0.216 0.000 0.999 162 S CB -0.313 62.861 63.200 -0.044 0.000 0.844 162 S HN 0.394 nan 8.310 nan 0.000 0.459 163 K N 0.841 121.166 120.400 -0.125 0.000 2.057 163 K HA -0.015 4.305 4.320 0.000 0.000 0.207 163 K C 2.535 179.058 176.600 -0.130 0.000 1.049 163 K CA 1.251 57.477 56.287 -0.103 0.000 0.931 163 K CB -0.291 32.176 32.500 -0.056 0.000 0.714 163 K HN 0.210 nan 8.250 nan 0.000 0.440 164 S N 1.066 116.674 115.700 -0.152 0.000 2.355 164 S HA -0.100 4.370 4.470 0.000 0.000 0.222 164 S C 1.902 176.379 174.600 -0.204 0.000 1.031 164 S CA 0.805 58.918 58.200 -0.145 0.000 0.993 164 S CB -0.146 62.990 63.200 -0.107 0.000 0.859 164 S HN 0.221 nan 8.310 nan 0.000 0.453 165 L N 1.851 122.851 121.223 -0.372 0.000 2.093 165 L HA 0.152 4.492 4.340 0.000 0.000 0.208 165 L C 2.437 179.176 176.870 -0.218 0.000 1.085 165 L CA 1.940 56.562 54.840 -0.363 0.000 0.755 165 L CB -1.114 40.556 42.059 -0.647 0.000 0.904 165 L HN 0.314 nan 8.230 nan 0.000 0.435 166 A N -0.097 122.600 122.820 -0.205 0.000 1.892 166 A HA -0.253 4.068 4.320 0.000 0.000 0.218 166 A C 2.398 179.911 177.584 -0.118 0.000 1.188 166 A CA 2.046 53.996 52.037 -0.146 0.000 0.631 166 A CB -0.584 18.337 19.000 -0.133 0.000 0.822 166 A HN 0.537 nan 8.150 nan 0.000 0.447 167 R N -0.831 119.604 120.500 -0.108 0.000 2.115 167 R HA -0.112 4.228 4.340 0.000 0.000 0.230 167 R C 2.244 178.502 176.300 -0.070 0.000 1.111 167 R CA 1.319 57.369 56.100 -0.083 0.000 0.976 167 R CB -0.307 29.951 30.300 -0.070 0.000 0.870 167 R HN 0.788 nan 8.270 nan 0.000 0.445 168 E N 0.971 121.126 120.200 -0.075 0.000 2.072 168 E HA -0.133 4.217 4.350 0.000 0.000 0.191 168 E C 1.567 178.138 176.600 -0.048 0.000 0.985 168 E CA 1.512 57.880 56.400 -0.054 0.000 0.801 168 E CB 0.310 29.979 29.700 -0.052 0.000 0.750 168 E HN 0.278 nan 8.360 nan 0.000 0.452 169 V N -2.865 117.011 119.914 -0.063 0.000 3.483 169 V HA 0.438 4.558 4.120 0.000 0.000 0.301 169 V C 1.722 177.782 176.094 -0.056 0.000 1.389 169 V CA 0.539 62.807 62.300 -0.053 0.000 1.101 169 V CB 0.334 32.122 31.823 -0.057 0.000 0.971 169 V HN 0.249 nan 8.190 nan 0.000 0.434 170 A N 2.243 125.025 122.820 -0.064 0.000 1.908 170 A HA -0.164 4.156 4.320 0.000 0.000 0.218 170 A C 2.482 180.043 177.584 -0.040 0.000 1.181 170 A CA 2.435 54.433 52.037 -0.065 0.000 0.627 170 A CB -0.929 18.023 19.000 -0.080 0.000 0.818 170 A HN 1.043 nan 8.150 nan 0.000 0.445 171 S N -0.554 115.130 115.700 -0.026 0.000 2.507 171 S HA -0.067 4.403 4.470 0.000 0.000 0.235 171 S C 1.463 176.061 174.600 -0.004 0.000 0.988 171 S CA 0.703 58.899 58.200 -0.008 0.000 0.944 171 S CB -0.259 62.938 63.200 -0.005 0.000 0.762 171 S HN 0.563 nan 8.310 nan 0.000 0.526 172 R N 0.995 121.487 120.500 -0.013 0.000 2.334 172 R HA 0.278 4.618 4.340 0.000 0.000 0.220 172 R C 1.387 177.680 176.300 -0.012 0.000 0.917 172 R CA 0.506 56.601 56.100 -0.008 0.000 1.073 172 R CB -0.674 29.619 30.300 -0.012 0.000 1.056 172 R HN 0.599 nan 8.270 nan 0.000 0.506 173 G N 1.802 110.588 108.800 -0.023 0.000 2.147 173 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 173 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 173 G C 0.043 174.865 174.900 -0.131 0.000 1.005 173 G CA -0.064 45.008 45.100 -0.046 0.000 0.713 173 G HN 0.304 nan 8.290 nan 0.000 0.515 174 I N 1.413 121.917 120.570 -0.110 0.000 2.433 174 I HA 0.536 4.707 4.170 0.000 0.000 0.292 174 I C 0.611 176.653 176.117 -0.125 0.000 1.001 174 I CA -0.453 60.766 61.300 -0.135 0.000 1.119 174 I CB 2.142 40.088 38.000 -0.091 0.000 1.289 174 I HN 0.238 nan 8.210 nan 0.000 0.438 175 T N 2.930 117.400 114.554 -0.140 0.000 2.855 175 T HA 0.739 5.089 4.350 0.000 0.000 0.281 175 T C -0.618 174.019 174.700 -0.105 0.000 1.007 175 T CA -0.718 61.309 62.100 -0.121 0.000 1.009 175 T CB 1.859 70.654 68.868 -0.122 0.000 0.983 175 T HN 0.223 nan 8.240 nan 0.000 0.455 176 V N 3.986 123.840 119.914 -0.101 0.000 2.443 176 V HA 0.560 4.680 4.120 0.000 0.000 0.293 176 V C -0.633 175.413 176.094 -0.080 0.000 1.021 176 V CA -0.862 61.384 62.300 -0.090 0.000 0.848 176 V CB 1.224 32.977 31.823 -0.117 0.000 0.998 176 V HN 0.947 nan 8.190 nan 0.000 0.424 177 N N 2.484 121.147 118.700 -0.061 0.000 2.509 177 N HA 0.758 5.498 4.740 0.000 0.000 0.280 177 N C -1.431 174.056 175.510 -0.038 0.000 1.306 177 N CA -0.453 52.566 53.050 -0.051 0.000 0.782 177 N CB 2.765 41.224 38.487 -0.046 0.000 1.493 177 N HN 0.334 nan 8.380 nan 0.000 0.498 178 V N 0.972 120.859 119.914 -0.045 0.000 2.656 178 V HA 0.457 4.577 4.120 0.000 0.000 0.307 178 V C -0.427 175.621 176.094 -0.076 0.000 1.051 178 V CA -0.750 61.519 62.300 -0.052 0.000 0.893 178 V CB 2.193 33.981 31.823 -0.059 0.000 0.999 178 V HN 0.336 nan 8.190 nan 0.000 0.426 179 V N 3.480 123.353 119.914 -0.067 0.000 2.384 179 V HA 0.727 4.847 4.120 0.000 0.000 0.287 179 V C 0.309 176.341 176.094 -0.103 0.000 1.020 179 V CA -0.447 61.808 62.300 -0.074 0.000 0.850 179 V CB 1.689 33.495 31.823 -0.027 0.000 0.987 179 V HN 0.990 nan 8.190 nan 0.000 0.436 180 A N 8.249 130.969 122.820 -0.167 0.000 2.412 180 A HA 0.754 5.075 4.320 0.000 0.000 0.334 180 A C -2.377 175.164 177.584 -0.073 0.000 1.419 180 A CA -1.554 50.391 52.037 -0.153 0.000 0.930 180 A CB 0.401 19.230 19.000 -0.285 0.000 1.149 180 A HN 0.582 nan 8.150 nan 0.000 0.515 181 P HA 0.307 nan 4.420 nan 0.000 0.274 181 P C 0.543 177.794 177.300 -0.081 0.000 1.237 181 P CA 0.227 63.299 63.100 -0.046 0.000 0.793 181 P CB 1.636 33.309 31.700 -0.045 0.000 0.977 182 G N 0.901 109.654 108.800 -0.078 0.000 3.182 182 G HA2 0.332 4.292 3.960 0.000 0.000 0.167 182 G HA3 0.332 4.292 3.960 0.000 0.000 0.167 182 G C -0.794 173.956 174.900 -0.250 0.000 1.537 182 G CA -0.649 44.341 45.100 -0.182 0.000 1.046 182 G HN 0.379 nan 8.290 nan 0.000 0.580 183 F N 1.319 121.270 119.950 0.002 0.000 2.439 183 F HA 0.347 4.874 4.527 0.000 0.000 0.356 183 F C 0.013 175.809 175.800 -0.007 0.000 1.161 183 F CA -0.314 57.683 58.000 -0.006 0.000 1.151 183 F CB 0.843 39.840 39.000 -0.006 0.000 1.222 183 F HN -0.166 nan 8.300 nan 0.000 0.558 184 I N 3.201 123.849 120.570 0.131 0.000 2.312 184 I HA 0.101 4.271 4.170 0.000 0.000 0.290 184 I C 0.255 176.415 176.117 0.072 0.000 1.008 184 I CA -1.027 60.318 61.300 0.075 0.000 1.226 184 I CB 0.934 38.950 38.000 0.027 0.000 1.371 184 I HN 0.442 nan 8.210 nan 0.000 0.468 185 E N 5.383 125.618 120.200 0.058 0.000 2.757 185 E HA -0.026 4.324 4.350 0.000 0.000 0.238 185 E C 0.433 177.046 176.600 0.023 0.000 1.057 185 E CA 0.364 56.786 56.400 0.037 0.000 0.952 185 E CB 0.381 30.093 29.700 0.021 0.000 0.934 185 E HN 0.799 nan 8.360 nan 0.000 0.518 186 T N 0.830 115.398 114.554 0.023 0.000 2.121 186 T HA 0.291 4.642 4.350 0.000 0.000 0.197 186 T C 0.520 175.224 174.700 0.006 0.000 0.822 186 T CA -0.062 62.045 62.100 0.011 0.000 1.195 186 T CB 0.170 69.045 68.868 0.012 0.000 3.009 186 T HN 0.283 nan 8.240 nan 0.000 0.449 187 D N -0.477 119.926 120.400 0.005 0.000 2.463 187 D HA 0.216 4.857 4.640 0.000 0.000 0.237 187 D C 2.244 178.547 176.300 0.005 0.000 1.013 187 D CA 0.322 54.324 54.000 0.003 0.000 0.910 187 D CB 0.185 40.986 40.800 0.001 0.000 1.080 187 D HN 0.226 nan 8.370 nan 0.000 0.498 188 M N 1.044 120.649 119.600 0.009 0.000 2.059 188 M HA -0.112 4.368 4.480 0.000 0.000 0.259 188 M C 2.449 178.755 176.300 0.010 0.000 1.072 188 M CA 1.533 56.840 55.300 0.011 0.000 1.117 188 M CB -1.821 30.789 32.600 0.017 0.000 1.320 188 M HN 0.047 nan 8.290 nan 0.000 0.408 189 T N -1.234 113.331 114.554 0.018 0.000 2.996 189 T HA -0.124 4.226 4.350 0.000 0.000 0.271 189 T C 1.820 176.516 174.700 -0.006 0.000 1.126 189 T CA 0.832 62.937 62.100 0.007 0.000 1.103 189 T CB -0.227 68.657 68.868 0.026 0.000 0.870 189 T HN 0.221 nan 8.240 nan 0.000 0.528 190 R N 1.560 122.059 120.500 -0.002 0.000 2.092 190 R HA 0.276 4.616 4.340 0.000 0.000 0.231 190 R C 1.887 178.181 176.300 -0.009 0.000 1.119 190 R CA 0.884 56.981 56.100 -0.006 0.000 0.970 190 R CB -1.317 28.982 30.300 -0.003 0.000 0.864 190 R HN 0.643 nan 8.270 nan 0.000 0.440 198 A N 1.015 123.783 122.820 -0.086 0.000 2.076 198 A HA 0.023 4.343 4.320 0.000 0.000 0.220 198 A C 1.972 179.502 177.584 -0.089 0.000 1.160 198 A CA 1.928 53.919 52.037 -0.077 0.000 0.653 198 A CB -0.915 18.055 19.000 -0.051 0.000 0.801 198 A HN 0.597 nan 8.150 nan 0.000 0.455 199 G N 0.837 109.579 108.800 -0.096 0.000 2.418 199 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 199 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 199 G C 1.524 176.339 174.900 -0.141 0.000 1.158 199 G CA 1.219 46.263 45.100 -0.093 0.000 0.771 199 G HN 0.839 nan 8.290 nan 0.000 0.545 200 I N -2.255 118.160 120.570 -0.258 0.000 2.480 200 I HA 0.157 4.327 4.170 0.000 0.000 0.251 200 I C 2.405 178.306 176.117 -0.360 0.000 1.124 200 I CA 0.434 61.444 61.300 -0.484 0.000 1.444 200 I CB -0.282 37.087 38.000 -1.051 0.000 1.098 200 I HN -0.022 nan 8.210 nan 0.000 0.428 201 L N 2.225 123.296 121.223 -0.252 0.000 2.079 201 L HA -0.095 4.245 4.340 0.000 0.000 0.210 201 L C 2.791 179.620 176.870 -0.069 0.000 1.081 201 L CA 2.104 56.864 54.840 -0.133 0.000 0.752 201 L CB -0.917 41.084 42.059 -0.097 0.000 0.896 201 L HN 0.407 nan 8.230 nan 0.000 0.433 202 A N -1.841 120.938 122.820 -0.068 0.000 2.178 202 A HA -0.201 4.119 4.320 0.000 0.000 0.218 202 A C 2.146 179.725 177.584 -0.009 0.000 1.157 202 A CA 1.247 53.265 52.037 -0.032 0.000 0.689 202 A CB -0.395 18.586 19.000 -0.032 0.000 0.787 202 A HN 0.590 nan 8.150 nan 0.000 0.465 203 Q N -1.264 118.534 119.800 -0.003 0.000 2.398 203 Q HA 0.158 4.498 4.340 0.000 0.000 0.204 203 Q C 0.243 176.294 176.000 0.085 0.000 0.932 203 Q CA 0.429 56.266 55.803 0.056 0.000 0.916 203 Q CB 0.503 29.314 28.738 0.122 0.000 1.024 203 Q HN 0.429 nan 8.270 nan 0.000 0.504 204 V N 0.829 120.785 119.914 0.071 0.000 2.384 204 V HA 0.235 4.355 4.120 0.000 0.000 0.287 204 V C -2.263 173.857 176.094 0.042 0.000 1.020 204 V CA -2.121 60.229 62.300 0.083 0.000 0.850 204 V CB 1.669 33.570 31.823 0.129 0.000 0.987 204 V HN -0.021 nan 8.190 nan 0.000 0.436 205 P HA -0.099 nan 4.420 nan 0.000 0.216 205 P C 1.489 178.799 177.300 0.017 0.000 1.150 205 P CA 2.002 65.115 63.100 0.020 0.000 0.843 205 P CB 0.194 31.904 31.700 0.017 0.000 0.787 206 A N -0.782 122.053 122.820 0.024 0.000 2.125 206 A HA 0.148 4.468 4.320 0.000 0.000 0.219 206 A C 1.931 179.524 177.584 0.015 0.000 1.156 206 A CA 1.459 53.507 52.037 0.019 0.000 0.671 206 A CB -1.606 17.409 19.000 0.026 0.000 0.794 206 A HN 0.281 nan 8.150 nan 0.000 0.459 207 G N -0.902 107.907 108.800 0.015 0.000 2.168 207 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 207 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 207 G C 0.260 175.161 174.900 0.002 0.000 0.977 207 G CA 0.978 46.080 45.100 0.004 0.000 0.659 207 G HN 1.283 nan 8.290 nan 0.000 0.533 208 R N -1.295 119.212 120.500 0.013 0.000 2.817 208 R HA 0.826 5.167 4.340 0.000 0.000 0.268 208 R C -0.456 175.862 176.300 0.030 0.000 1.027 208 R CA -1.287 54.820 56.100 0.012 0.000 0.928 208 R CB 0.996 31.303 30.300 0.011 0.000 1.228 208 R HN 0.133 nan 8.270 nan 0.000 0.469 209 L N 0.786 122.026 121.223 0.030 0.000 2.379 209 L HA 0.515 4.855 4.340 0.000 0.000 0.269 209 L C 0.835 177.735 176.870 0.051 0.000 1.084 209 L CA -0.767 54.108 54.840 0.059 0.000 0.802 209 L CB 1.437 43.526 42.059 0.049 0.000 1.175 209 L HN 0.921 nan 8.230 nan 0.000 0.448 210 G N 0.129 108.967 108.800 0.063 0.000 2.476 210 G HA2 0.497 4.457 3.960 0.000 0.000 0.286 210 G HA3 0.497 4.457 3.960 0.000 0.000 0.286 210 G C -0.155 174.764 174.900 0.030 0.000 1.177 210 G CA -0.281 44.844 45.100 0.042 0.000 0.870 210 G HN 0.736 nan 8.290 nan 0.000 0.528 211 G N -1.186 107.626 108.800 0.019 0.000 2.412 211 G HA2 0.531 4.492 3.960 0.000 0.000 0.318 211 G HA3 0.531 4.492 3.960 0.000 0.000 0.318 211 G C 1.054 175.958 174.900 0.007 0.000 1.146 211 G CA 0.425 45.532 45.100 0.011 0.000 0.882 211 G HN 0.973 nan 8.290 nan 0.000 0.501 212 A N 0.467 123.287 122.820 -0.000 0.000 1.978 212 A HA -0.133 4.187 4.320 0.000 0.000 0.220 212 A C 2.203 179.785 177.584 -0.004 0.000 1.170 212 A CA 2.182 54.216 52.037 -0.006 0.000 0.636 212 A CB -0.400 18.590 19.000 -0.017 0.000 0.810 212 A HN 0.600 nan 8.150 nan 0.000 0.448 213 Q N 0.279 120.076 119.800 -0.004 0.000 2.226 213 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 213 Q C 1.716 177.723 176.000 0.012 0.000 0.975 213 Q CA 2.028 57.832 55.803 0.001 0.000 0.866 213 Q CB -0.380 28.358 28.738 -0.000 0.000 0.915 213 Q HN 0.778 nan 8.270 nan 0.000 0.440 214 E N -0.779 119.428 120.200 0.012 0.000 2.150 214 E HA -0.143 4.207 4.350 0.000 0.000 0.193 214 E C 1.564 178.177 176.600 0.021 0.000 0.985 214 E CA 0.874 57.284 56.400 0.016 0.000 0.814 214 E CB -0.002 29.707 29.700 0.014 0.000 0.752 214 E HN 0.332 nan 8.360 nan 0.000 0.466 215 I N 1.108 121.688 120.570 0.016 0.000 2.353 215 I HA -0.150 4.020 4.170 0.000 0.000 0.248 215 I C 2.304 178.437 176.117 0.026 0.000 1.119 215 I CA 0.862 62.172 61.300 0.017 0.000 1.417 215 I CB -0.551 37.451 38.000 0.004 0.000 1.078 215 I HN -0.013 nan 8.210 nan 0.000 0.421 216 A N 0.494 123.328 122.820 0.023 0.000 1.933 216 A HA -0.198 4.122 4.320 0.000 0.000 0.218 216 A C 2.106 179.727 177.584 0.061 0.000 1.175 216 A CA 1.762 53.818 52.037 0.031 0.000 0.628 216 A CB -0.698 18.314 19.000 0.019 0.000 0.814 216 A HN 0.434 nan 8.150 nan 0.000 0.444 217 N N 0.558 119.295 118.700 0.062 0.000 2.142 217 N HA -0.098 4.642 4.740 0.000 0.000 0.186 217 N C 1.900 177.488 175.510 0.130 0.000 1.023 217 N CA 1.562 54.663 53.050 0.086 0.000 0.852 217 N CB -0.588 37.932 38.487 0.054 0.000 0.998 217 N HN 0.470 nan 8.380 nan 0.000 0.424 218 A N 0.837 123.722 122.820 0.108 0.000 1.898 218 A HA -0.059 4.261 4.320 0.000 0.000 0.216 218 A C 2.534 180.225 177.584 0.179 0.000 1.181 218 A CA 1.219 53.347 52.037 0.152 0.000 0.620 218 A CB -0.755 18.301 19.000 0.093 0.000 0.819 218 A HN 0.095 nan 8.150 nan 0.000 0.442 219 V N -0.053 119.925 119.914 0.107 0.000 2.295 219 V HA -0.254 3.866 4.120 0.000 0.000 0.246 219 V C 3.074 179.231 176.094 0.104 0.000 1.049 219 V CA 1.947 64.291 62.300 0.073 0.000 1.024 219 V CB -1.294 30.546 31.823 0.028 0.000 0.648 219 V HN 0.612 nan 8.190 nan 0.000 0.447 220 A N -0.303 122.606 122.820 0.149 0.000 1.908 220 A HA -0.273 4.047 4.320 0.000 0.000 0.218 220 A C 2.117 179.884 177.584 0.305 0.000 1.181 220 A CA 2.222 54.408 52.037 0.250 0.000 0.627 220 A CB -0.735 18.419 19.000 0.257 0.000 0.818 220 A HN 0.557 nan 8.150 nan 0.000 0.445 221 F N 0.590 120.615 119.950 0.124 0.000 2.075 221 F HA -0.110 4.417 4.527 0.000 0.000 0.297 221 F C 1.836 177.695 175.800 0.100 0.000 1.113 221 F CA 1.718 59.774 58.000 0.093 0.000 1.218 221 F CB -0.457 38.576 39.000 0.054 0.000 0.984 221 F HN 0.129 nan 8.300 nan 0.000 0.472 222 L N -0.016 121.095 121.223 -0.186 0.000 2.191 222 L HA -0.137 4.204 4.340 0.000 0.000 0.212 222 L C 2.613 179.393 176.870 -0.150 0.000 1.103 222 L CA 0.992 55.668 54.840 -0.273 0.000 0.769 222 L CB -1.019 40.999 42.059 -0.070 0.000 0.908 222 L HN 0.296 nan 8.230 nan 0.000 0.438 223 A N -0.498 122.322 122.820 0.000 0.000 2.072 223 A HA -0.007 4.313 4.320 0.000 0.000 0.216 223 A C 1.566 179.327 177.584 0.294 0.000 1.156 223 A CA 0.695 52.790 52.037 0.096 0.000 0.701 223 A CB -0.291 18.724 19.000 0.024 0.000 0.816 223 A HN 0.452 nan 8.150 nan 0.000 0.458 224 S N -0.298 115.532 115.700 0.217 0.000 2.634 224 S HA 0.165 4.635 4.470 0.000 0.000 0.261 224 S C 0.296 174.894 174.600 -0.004 0.000 1.271 224 S CA 0.025 58.267 58.200 0.071 0.000 0.985 224 S CB 0.492 63.620 63.200 -0.121 0.000 0.968 224 S HN 0.277 nan 8.310 nan 0.000 0.568 225 D N 0.304 120.694 120.400 -0.016 0.000 2.312 225 D HA -0.006 4.634 4.640 0.000 0.000 0.211 225 D C 1.438 177.726 176.300 -0.022 0.000 0.964 225 D CA 0.786 54.800 54.000 0.023 0.000 0.877 225 D CB -0.212 40.601 40.800 0.023 0.000 0.924 225 D HN 0.716 nan 8.370 nan 0.000 0.515 226 E N 0.112 120.278 120.200 -0.056 0.000 2.472 226 E HA 0.003 4.353 4.350 0.000 0.000 0.200 226 E C 0.842 177.383 176.600 -0.098 0.000 1.046 226 E CA 0.212 56.604 56.400 -0.012 0.000 0.871 226 E CB 0.228 29.986 29.700 0.097 0.000 0.806 226 E HN 0.095 nan 8.360 nan 0.000 0.533 227 A N 0.141 122.805 122.820 -0.261 0.000 2.631 227 A HA 0.502 4.822 4.320 0.000 0.000 0.294 227 A C 1.485 178.993 177.584 -0.127 0.000 1.156 227 A CA 0.166 52.006 52.037 -0.329 0.000 0.963 227 A CB 0.288 18.834 19.000 -0.757 0.000 1.202 227 A HN 0.180 nan 8.150 nan 0.000 0.523 228 A N -1.042 121.759 122.820 -0.031 0.000 2.067 228 A HA -0.060 4.260 4.320 0.000 0.000 0.219 228 A C 1.491 179.131 177.584 0.093 0.000 1.158 228 A CA 1.345 53.392 52.037 0.016 0.000 0.661 228 A CB -0.449 18.582 19.000 0.052 0.000 0.801 228 A HN 0.634 nan 8.150 nan 0.000 0.452 229 Y N -0.400 119.875 120.300 -0.043 0.000 2.485 229 Y HA 0.429 4.979 4.550 0.000 0.000 0.260 229 Y C 0.065 175.952 175.900 -0.021 0.000 1.173 229 Y CA -1.159 56.927 58.100 -0.024 0.000 1.252 229 Y CB 0.091 38.549 38.460 -0.004 0.000 1.123 229 Y HN 0.132 nan 8.280 nan 0.000 0.524 230 I N 0.645 121.203 120.570 -0.021 0.000 2.312 230 I HA 0.308 4.479 4.170 0.000 0.000 0.290 230 I C -0.012 176.045 176.117 -0.100 0.000 1.008 230 I CA -0.235 61.030 61.300 -0.058 0.000 1.226 230 I CB 1.427 39.422 38.000 -0.008 0.000 1.371 230 I HN -0.115 nan 8.210 nan 0.000 0.468 231 T N 3.430 117.910 114.554 -0.123 0.000 2.942 231 T HA 0.525 4.875 4.350 0.000 0.000 0.327 231 T C 0.329 174.967 174.700 -0.104 0.000 1.360 231 T CA 0.294 62.324 62.100 -0.116 0.000 1.055 231 T CB 1.475 70.261 68.868 -0.137 0.000 1.261 231 T HN 0.946 nan 8.240 nan 0.000 0.485 232 G N 2.422 111.167 108.800 -0.092 0.000 2.153 232 G HA2 -0.177 3.783 3.960 0.000 0.000 0.252 232 G HA3 -0.177 3.783 3.960 0.000 0.000 0.252 232 G C -0.140 174.726 174.900 -0.056 0.000 0.994 232 G CA 0.766 45.817 45.100 -0.081 0.000 0.698 232 G HN 0.864 nan 8.290 nan 0.000 0.521 233 E N 0.279 120.450 120.200 -0.048 0.000 2.214 233 E HA 0.702 5.053 4.350 0.000 0.000 0.274 233 E C -0.091 176.489 176.600 -0.034 0.000 0.977 233 E CA -0.311 56.074 56.400 -0.025 0.000 0.827 233 E CB 0.993 30.690 29.700 -0.006 0.000 1.130 233 E HN 0.037 nan 8.360 nan 0.000 0.394 234 T N 4.564 119.096 114.554 -0.036 0.000 2.821 234 T HA 0.310 4.660 4.350 0.000 0.000 0.307 234 T C -0.965 173.647 174.700 -0.147 0.000 1.034 234 T CA -0.542 61.485 62.100 -0.121 0.000 0.953 234 T CB 0.130 68.907 68.868 -0.152 0.000 0.968 234 T HN 0.340 nan 8.240 nan 0.000 0.462 235 L N 5.521 126.670 121.223 -0.124 0.000 2.261 235 L HA 0.407 4.747 4.340 0.000 0.000 0.289 235 L C -0.517 176.282 176.870 -0.119 0.000 1.059 235 L CA -0.370 54.444 54.840 -0.044 0.000 0.816 235 L CB -0.302 41.776 42.059 0.031 0.000 1.191 235 L HN 0.585 nan 8.230 nan 0.000 0.431 236 H N 3.433 122.509 119.070 0.010 0.000 2.580 236 H HA 0.482 5.039 4.556 0.000 0.000 0.322 236 H C -0.440 174.887 175.328 -0.000 0.000 1.082 236 H CA -0.317 55.730 56.048 -0.002 0.000 1.383 236 H CB 1.179 30.936 29.762 -0.008 0.000 1.450 236 H HN 0.362 nan 8.280 nan 0.000 0.505 237 V N 4.306 124.273 119.914 0.088 0.000 2.315 237 V HA 0.147 4.267 4.120 0.000 0.000 0.265 237 V C 0.251 176.372 176.094 0.046 0.000 1.019 237 V CA -0.580 61.752 62.300 0.054 0.000 0.824 237 V CB -0.121 31.719 31.823 0.029 0.000 1.072 237 V HN 1.041 nan 8.190 nan 0.000 0.448 238 N N 2.022 120.755 118.700 0.055 0.000 2.307 238 N HA 0.203 4.943 4.740 0.000 0.000 0.248 238 N C 1.039 176.579 175.510 0.050 0.000 1.322 238 N CA 0.085 53.160 53.050 0.041 0.000 0.861 238 N CB 1.427 39.930 38.487 0.026 0.000 1.303 238 N HN 0.675 nan 8.380 nan 0.000 0.498 239 G N 0.658 109.484 108.800 0.044 0.000 2.203 239 G HA2 -0.203 3.757 3.960 0.000 0.000 0.263 239 G HA3 -0.203 3.757 3.960 0.000 0.000 0.263 239 G C 0.983 175.902 174.900 0.033 0.000 1.012 239 G CA 0.449 45.574 45.100 0.041 0.000 0.749 239 G HN 1.234 nan 8.290 nan 0.000 0.512 240 G N -1.416 107.397 108.800 0.023 0.000 2.176 240 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 240 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 240 G C 0.698 175.604 174.900 0.010 0.000 0.979 240 G CA 1.179 46.285 45.100 0.009 0.000 0.641 240 G HN 1.601 nan 8.290 nan 0.000 0.530 241 M N 0.000 119.616 119.600 0.027 0.000 2.572 241 M HA 0.000 4.480 4.480 0.000 0.000 0.227 241 M CA 0.000 55.324 55.300 0.040 0.000 0.988 241 M CB 0.000 32.641 32.600 0.069 0.000 1.302 241 M HN 0.000 nan 8.290 nan 0.000 0.411