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 3esu_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLIQSTSS LSASLGDRVT IScRASQDIR NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLQSGVPS RFSGSGSGTD YSLTISNLEQ EDIGTYFcQQ GNTLPWTFGG DATA SEQUENCE GTKLEIRRXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXLQQSGPE LVKPGASVKI ScKDSGYAFS SSWMNWVKQR PGQGPEWIGR DATA SEQUENCE IPGDGDTNYN GKFKGKATLT ADKSSSTAYM QLTSVDSAVY FcARSGLLRM DATA SEQUENCE DYWGQGTSVT VSS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.339 176.300 0.065 0.000 2.045 1 D CA 0.000 54.037 54.000 0.062 0.000 0.868 1 D CB 0.000 40.850 40.800 0.083 0.000 0.688 2 I N 0.890 121.501 120.570 0.069 0.000 2.474 2 I HA 0.291 4.460 4.170 -0.002 0.000 0.287 2 I C 0.100 176.262 176.117 0.076 0.000 1.048 2 I CA -0.549 60.791 61.300 0.066 0.000 1.383 2 I CB 0.929 38.965 38.000 0.059 0.000 1.412 2 I HN -0.024 nan 8.210 nan 0.000 0.531 3 V N 7.519 127.476 119.914 0.072 0.000 2.459 3 V HA 0.426 4.545 4.120 -0.002 0.000 0.295 3 V C 0.022 176.161 176.094 0.074 0.000 1.029 3 V CA -0.612 61.738 62.300 0.082 0.000 0.874 3 V CB 1.778 33.648 31.823 0.079 0.000 0.985 3 V HN 0.459 nan 8.190 nan 0.000 0.438 4 L N 5.594 126.867 121.223 0.082 0.000 2.322 4 L HA 0.618 4.957 4.340 -0.002 0.000 0.281 4 L C -0.924 176.003 176.870 0.094 0.000 1.014 4 L CA -0.576 54.305 54.840 0.069 0.000 0.815 4 L CB 1.843 43.923 42.059 0.036 0.000 1.247 4 L HN 0.381 nan 8.230 nan 0.000 0.421 5 I N 2.820 123.444 120.570 0.090 0.000 2.465 5 I HA 0.312 4.481 4.170 -0.002 0.000 0.291 5 I C -0.359 175.824 176.117 0.110 0.000 1.014 5 I CA -0.452 60.907 61.300 0.099 0.000 1.093 5 I CB 1.984 40.035 38.000 0.085 0.000 1.267 5 I HN 0.662 nan 8.210 nan 0.000 0.431 6 Q N 3.361 123.233 119.800 0.120 0.000 2.462 6 Q HA 0.208 4.547 4.340 -0.002 0.000 0.247 6 Q C 1.091 177.151 176.000 0.100 0.000 1.044 6 Q CA -0.304 55.580 55.803 0.134 0.000 0.803 6 Q CB 1.506 30.337 28.738 0.156 0.000 1.190 6 Q HN 0.779 nan 8.270 nan 0.000 0.507 7 S N 0.624 116.376 115.700 0.088 0.000 2.440 7 S HA -0.093 4.376 4.470 -0.002 0.000 0.238 7 S C 0.885 175.516 174.600 0.052 0.000 1.010 7 S CA 0.718 58.956 58.200 0.064 0.000 0.972 7 S CB 0.011 63.244 63.200 0.055 0.000 0.774 7 S HN 0.395 nan 8.310 nan 0.000 0.501 8 T N 2.366 116.952 114.554 0.054 0.000 2.788 8 T HA 0.473 4.822 4.350 -0.002 0.000 0.296 8 T C 1.000 175.723 174.700 0.039 0.000 1.009 8 T CA -0.131 61.990 62.100 0.036 0.000 0.949 8 T CB 1.573 70.454 68.868 0.022 0.000 0.946 8 T HN 0.458 nan 8.240 nan 0.000 0.453 9 S N 1.918 117.639 115.700 0.035 0.000 2.478 9 S HA 0.195 4.664 4.470 -0.002 0.000 0.222 9 S C 0.912 175.523 174.600 0.018 0.000 1.008 9 S CA -0.266 57.953 58.200 0.031 0.000 0.928 9 S CB 0.252 63.476 63.200 0.040 0.000 0.781 9 S HN 0.499 nan 8.310 nan 0.000 0.518 10 S N 0.425 116.135 115.700 0.017 0.000 2.543 10 S HA 0.650 5.119 4.470 -0.002 0.000 0.271 10 S C -1.672 172.932 174.600 0.007 0.000 1.148 10 S CA -0.907 57.300 58.200 0.013 0.000 0.914 10 S CB 1.270 64.480 63.200 0.016 0.000 1.096 10 S HN 0.832 nan 8.310 nan 0.000 0.471 11 L N 2.301 123.525 121.223 0.002 0.000 2.472 11 L HA 0.960 5.299 4.340 -0.002 0.000 0.260 11 L C -0.755 176.109 176.870 -0.009 0.000 0.963 11 L CA -0.396 54.438 54.840 -0.008 0.000 0.829 11 L CB 1.868 43.913 42.059 -0.023 0.000 1.348 11 L HN 0.582 nan 8.230 nan 0.000 0.408 12 S N 1.845 117.538 115.700 -0.012 0.000 2.503 12 S HA 1.046 5.515 4.470 -0.002 0.000 0.301 12 S C -0.305 174.282 174.600 -0.022 0.000 1.087 12 S CA 0.043 58.236 58.200 -0.011 0.000 1.042 12 S CB 1.652 64.849 63.200 -0.005 0.000 1.043 12 S HN 1.696 nan 8.310 nan 0.000 0.489 13 A N 1.919 124.723 122.820 -0.025 0.000 2.567 13 A HA 0.901 5.220 4.320 -0.002 0.000 0.289 13 A C -0.506 177.060 177.584 -0.031 0.000 1.177 13 A CA -0.920 51.096 52.037 -0.035 0.000 0.694 13 A CB 1.009 19.976 19.000 -0.054 0.000 1.292 13 A HN 0.854 nan 8.150 nan 0.000 0.425 14 S N -0.227 115.451 115.700 -0.037 0.000 2.608 14 S HA 0.596 5.065 4.470 -0.002 0.000 0.291 14 S C -0.131 174.445 174.600 -0.039 0.000 1.146 14 S CA -0.569 57.612 58.200 -0.032 0.000 1.043 14 S CB 0.918 64.100 63.200 -0.030 0.000 1.037 14 S HN 0.545 nan 8.310 nan 0.000 0.520 15 L N 1.974 123.178 121.223 -0.032 0.000 2.525 15 L HA 0.260 4.599 4.340 -0.002 0.000 0.278 15 L C 1.566 178.409 176.870 -0.045 0.000 1.218 15 L CA 0.883 55.701 54.840 -0.036 0.000 0.878 15 L CB -0.258 41.785 42.059 -0.025 0.000 1.127 15 L HN 1.118 nan 8.230 nan 0.000 0.492 16 G N 1.567 110.332 108.800 -0.059 0.000 2.241 16 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.244 16 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.244 16 G C 0.137 174.992 174.900 -0.076 0.000 0.998 16 G CA -0.099 44.962 45.100 -0.064 0.000 0.621 16 G HN 0.614 nan 8.290 nan 0.000 0.519 17 D N 0.401 120.755 120.400 -0.078 0.000 2.382 17 D HA 0.424 5.063 4.640 -0.002 0.000 0.240 17 D C 0.905 177.136 176.300 -0.114 0.000 1.146 17 D CA -0.095 53.854 54.000 -0.085 0.000 0.897 17 D CB 0.571 41.324 40.800 -0.077 0.000 1.197 17 D HN 0.470 nan 8.370 nan 0.000 0.432 18 R N 1.063 121.496 120.500 -0.112 0.000 2.357 18 R HA 0.459 4.798 4.340 -0.002 0.000 0.296 18 R C -1.313 174.899 176.300 -0.146 0.000 1.052 18 R CA -0.470 55.547 56.100 -0.138 0.000 0.988 18 R CB 0.560 30.790 30.300 -0.117 0.000 1.025 18 R HN 0.162 nan 8.270 nan 0.000 0.469 19 V N 3.204 123.004 119.914 -0.191 0.000 2.709 19 V HA 0.405 4.524 4.120 -0.002 0.000 0.308 19 V C -0.692 175.265 176.094 -0.229 0.000 1.062 19 V CA -0.652 61.529 62.300 -0.199 0.000 0.901 19 V CB 2.404 34.088 31.823 -0.231 0.000 1.003 19 V HN 0.865 nan 8.190 nan 0.000 0.425 20 T N 5.715 120.154 114.554 -0.191 0.000 2.881 20 T HA 0.635 4.984 4.350 -0.002 0.000 0.291 20 T C -0.594 174.005 174.700 -0.169 0.000 0.990 20 T CA -0.178 61.805 62.100 -0.195 0.000 0.976 20 T CB 1.035 69.820 68.868 -0.138 0.000 0.970 20 T HN 0.392 nan 8.240 nan 0.000 0.438 21 I N 3.210 123.645 120.570 -0.227 0.000 2.378 21 I HA 0.421 4.590 4.170 -0.002 0.000 0.291 21 I C 0.673 176.798 176.117 0.013 0.000 0.992 21 I CA -0.749 60.471 61.300 -0.134 0.000 1.154 21 I CB 1.769 39.638 38.000 -0.218 0.000 1.315 21 I HN 0.629 nan 8.210 nan 0.000 0.448 22 S N 4.848 120.624 115.700 0.126 0.000 2.578 22 S HA 0.578 5.047 4.470 -0.002 0.000 0.283 22 S C -0.615 174.189 174.600 0.340 0.000 1.195 22 S CA -0.676 57.655 58.200 0.219 0.000 1.050 22 S CB 1.835 65.107 63.200 0.120 0.000 1.012 22 S HN 0.749 nan 8.310 nan 0.000 0.511 23 c N 3.323 122.136 118.600 0.355 0.000 2.446 23 c HA 0.718 5.287 4.570 -0.002 0.000 0.329 23 c C -0.509 173.707 174.090 0.210 0.000 1.166 23 c CA -0.515 55.955 56.329 0.234 0.000 1.341 23 c CB 0.543 43.088 42.510 0.059 0.000 1.970 23 c HN 1.126 nan 8.230 nan 0.000 0.452 24 R N 4.496 125.084 120.500 0.146 0.000 2.437 24 R HA 0.760 5.099 4.340 -0.002 0.000 0.310 24 R C -0.432 175.934 176.300 0.111 0.000 0.955 24 R CA -0.118 56.063 56.100 0.135 0.000 0.851 24 R CB 1.545 31.902 30.300 0.096 0.000 1.161 24 R HN 0.900 nan 8.270 nan 0.000 0.446 25 A N 2.053 124.950 122.820 0.129 0.000 2.295 25 A HA 0.285 4.604 4.320 -0.002 0.000 0.318 25 A C 0.867 178.499 177.584 0.080 0.000 1.134 25 A CA -0.422 51.669 52.037 0.091 0.000 0.827 25 A CB 1.262 20.319 19.000 0.094 0.000 1.136 25 A HN 0.946 nan 8.150 nan 0.000 0.493 26 S N 0.244 115.984 115.700 0.066 0.000 2.515 26 S HA 0.034 4.503 4.470 -0.002 0.000 0.231 26 S C 0.555 175.189 174.600 0.056 0.000 0.987 26 S CA 0.968 59.203 58.200 0.059 0.000 0.936 26 S CB -0.513 62.720 63.200 0.056 0.000 0.766 26 S HN 0.966 nan 8.310 nan 0.000 0.528 27 Q N -0.446 119.392 119.800 0.063 0.000 2.575 27 Q HA 0.397 4.736 4.340 -0.002 0.000 0.290 27 Q C -2.003 174.043 176.000 0.078 0.000 0.963 27 Q CA -1.051 54.789 55.803 0.061 0.000 0.783 27 Q CB 0.356 29.127 28.738 0.055 0.000 1.467 27 Q HN -0.016 nan 8.270 nan 0.000 0.402 28 D N 1.610 122.053 120.400 0.073 0.000 2.520 28 D HA 0.021 4.660 4.640 -0.002 0.000 0.243 28 D C 0.524 176.885 176.300 0.102 0.000 1.160 28 D CA 0.224 54.276 54.000 0.086 0.000 0.877 28 D CB 0.526 41.363 40.800 0.061 0.000 1.150 28 D HN 0.589 nan 8.370 nan 0.000 0.494 29 I N 0.046 120.691 120.570 0.124 0.000 3.914 29 I HA 0.273 4.442 4.170 -0.002 0.000 0.333 29 I C 0.337 176.503 176.117 0.081 0.000 1.449 29 I CA -0.706 60.655 61.300 0.102 0.000 1.135 29 I CB -0.071 37.932 38.000 0.005 0.000 1.073 29 I HN 0.244 nan 8.210 nan 0.000 0.401 30 R N 2.507 123.026 120.500 0.033 0.000 3.405 30 R HA -0.238 4.101 4.340 -0.002 0.000 0.258 30 R C 0.056 176.081 176.300 -0.458 0.000 1.030 30 R CA 0.761 56.769 56.100 -0.154 0.000 0.691 30 R CB -2.203 28.032 30.300 -0.108 0.000 1.093 30 R HN 0.706 nan 8.270 nan 0.000 0.448 31 N N -2.554 116.030 118.700 -0.194 0.000 2.863 31 N HA -0.245 4.494 4.740 -0.002 0.000 0.245 31 N C -0.792 174.494 175.510 -0.373 0.000 1.001 31 N CA 1.844 54.723 53.050 -0.285 0.000 0.901 31 N CB -0.991 37.192 38.487 -0.507 0.000 1.124 31 N HN 0.528 nan 8.380 nan 0.000 0.582 32 Y N 1.061 121.325 120.300 -0.059 0.000 2.636 32 Y HA 0.360 4.909 4.550 -0.002 0.000 0.334 32 Y C 0.688 176.414 175.900 -0.289 0.000 1.286 32 Y CA -0.252 57.812 58.100 -0.060 0.000 1.688 32 Y CB 0.361 38.766 38.460 -0.091 0.000 1.662 32 Y HN 0.066 nan 8.280 nan 0.000 0.465 33 L N 3.598 124.669 121.223 -0.253 0.000 2.439 33 L HA 0.532 4.871 4.340 -0.002 0.000 0.270 33 L C -1.595 175.066 176.870 -0.349 0.000 0.972 33 L CA -0.402 54.155 54.840 -0.472 0.000 0.836 33 L CB 1.516 43.027 42.059 -0.912 0.000 1.255 33 L HN 0.475 nan 8.230 nan 0.000 0.404 34 N N 3.723 122.181 118.700 -0.403 0.000 2.362 34 N HA 0.516 5.255 4.740 -0.002 0.000 0.299 34 N C -1.612 173.600 175.510 -0.497 0.000 1.170 34 N CA -0.200 52.647 53.050 -0.339 0.000 0.825 34 N CB 1.676 39.964 38.487 -0.331 0.000 1.299 34 N HN 0.494 nan 8.380 nan 0.000 0.502 35 W N 0.679 121.807 121.300 -0.286 0.000 2.739 35 W HA 0.442 5.101 4.660 -0.001 0.000 0.331 35 W C -0.845 175.476 176.519 -0.330 0.000 1.049 35 W CA -0.529 56.729 57.345 -0.144 0.000 1.234 35 W CB 0.926 30.381 29.460 -0.007 0.000 1.404 35 W HN 0.360 nan 8.180 nan 0.000 0.477 36 Y N 1.376 121.878 120.300 0.337 0.000 2.468 36 Y HA 0.417 4.966 4.550 -0.001 0.000 0.342 36 Y C 0.019 175.939 175.900 0.035 0.000 1.021 36 Y CA -1.288 56.873 58.100 0.102 0.000 1.079 36 Y CB 2.081 40.521 38.460 -0.034 0.000 1.226 36 Y HN 0.330 nan 8.280 nan 0.000 0.460 37 Q N 2.731 122.496 119.800 -0.059 0.000 2.331 37 Q HA 0.370 4.709 4.340 -0.002 0.000 0.267 37 Q C -1.476 174.345 176.000 -0.300 0.000 1.006 37 Q CA -0.889 54.677 55.803 -0.395 0.000 0.818 37 Q CB 1.705 30.157 28.738 -0.476 0.000 1.276 37 Q HN 0.763 nan 8.270 nan 0.000 0.450 38 Q N 3.873 123.512 119.800 -0.269 0.000 2.341 38 Q HA 0.309 4.648 4.340 -0.002 0.000 0.268 38 Q C -0.914 175.001 176.000 -0.142 0.000 1.013 38 Q CA -0.855 54.844 55.803 -0.173 0.000 0.798 38 Q CB 1.047 29.765 28.738 -0.034 0.000 1.253 38 Q HN 0.475 nan 8.270 nan 0.000 0.457 39 K N 3.646 123.982 120.400 -0.107 0.000 2.149 39 K HA 0.143 4.462 4.320 -0.002 0.000 0.245 39 K C -1.879 174.712 176.600 -0.015 0.000 1.024 39 K CA -1.735 54.518 56.287 -0.057 0.000 0.899 39 K CB 0.102 32.582 32.500 -0.034 0.000 1.038 39 K HN 0.466 nan 8.250 nan 0.000 0.496 40 P HA -0.156 nan 4.420 nan 0.000 0.219 40 P C 0.390 177.707 177.300 0.028 0.000 1.146 40 P CA 1.305 64.416 63.100 0.019 0.000 0.808 40 P CB 0.112 31.825 31.700 0.020 0.000 0.779 41 D N -1.871 118.545 120.400 0.026 0.000 2.349 41 D HA 0.056 4.695 4.640 -0.002 0.000 0.224 41 D C 1.453 177.785 176.300 0.054 0.000 1.029 41 D CA 0.676 54.697 54.000 0.035 0.000 0.879 41 D CB -0.911 39.907 40.800 0.031 0.000 0.906 41 D HN 0.221 nan 8.370 nan 0.000 0.528 42 G N 0.113 108.949 108.800 0.060 0.000 2.217 42 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.246 42 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.246 42 G C 0.534 175.511 174.900 0.128 0.000 0.990 42 G CA 0.432 45.600 45.100 0.114 0.000 0.627 42 G HN 0.790 nan 8.290 nan 0.000 0.522 43 T N -0.797 113.794 114.554 0.063 0.000 2.930 43 T HA 0.580 4.929 4.350 -0.002 0.000 0.306 43 T C 0.152 174.780 174.700 -0.121 0.000 1.045 43 T CA 0.033 62.154 62.100 0.035 0.000 1.134 43 T CB 2.493 71.377 68.868 0.027 0.000 0.961 43 T HN 0.894 nan 8.240 nan 0.000 0.545 44 V N 3.117 122.884 119.914 -0.246 0.000 2.628 44 V HA 0.630 4.749 4.120 -0.002 0.000 0.306 44 V C -0.059 175.726 176.094 -0.514 0.000 1.045 44 V CA -0.935 61.013 62.300 -0.587 0.000 0.905 44 V CB 1.854 32.870 31.823 -1.344 0.000 0.997 44 V HN 0.942 nan 8.190 nan 0.000 0.436 45 K N 3.076 123.226 120.400 -0.417 0.000 2.498 45 K HA 0.551 4.870 4.320 -0.002 0.000 0.254 45 K C -1.519 175.028 176.600 -0.088 0.000 0.933 45 K CA -0.983 55.176 56.287 -0.212 0.000 0.806 45 K CB 2.830 35.247 32.500 -0.139 0.000 1.301 45 K HN 0.478 nan 8.250 nan 0.000 0.432 46 L N 3.842 125.088 121.223 0.038 0.000 2.319 46 L HA 0.185 4.524 4.340 -0.002 0.000 0.280 46 L C 0.129 176.945 176.870 -0.089 0.000 1.099 46 L CA 0.404 55.226 54.840 -0.029 0.000 0.828 46 L CB 0.203 42.307 42.059 0.074 0.000 1.150 46 L HN 0.762 nan 8.230 nan 0.000 0.442 47 L N 5.034 126.180 121.223 -0.129 0.000 2.445 47 L HA 0.341 4.680 4.340 -0.002 0.000 0.207 47 L C 0.185 177.020 176.870 -0.058 0.000 1.053 47 L CA 0.264 55.017 54.840 -0.145 0.000 0.841 47 L CB 0.200 42.106 42.059 -0.255 0.000 1.074 47 L HN 0.486 nan 8.230 nan 0.000 0.479 48 I N -0.493 120.082 120.570 0.010 0.000 2.582 48 I HA 0.261 4.430 4.170 -0.002 0.000 0.292 48 I C -1.287 174.880 176.117 0.083 0.000 1.066 48 I CA -0.868 60.456 61.300 0.041 0.000 1.053 48 I CB 2.262 40.332 38.000 0.116 0.000 1.241 48 I HN -0.049 nan 8.210 nan 0.000 0.421 49 Y N 3.558 123.864 120.300 0.009 0.000 2.570 49 Y HA 0.547 5.096 4.550 -0.002 0.000 0.345 49 Y C -0.168 175.801 175.900 0.116 0.000 1.014 49 Y CA -1.741 56.360 58.100 0.002 0.000 1.063 49 Y CB 0.483 38.932 38.460 -0.018 0.000 1.272 49 Y HN 0.549 nan 8.280 nan 0.000 0.477 50 Y N 2.319 122.657 120.300 0.062 0.000 3.078 50 Y HA -0.336 4.213 4.550 -0.002 0.000 0.202 50 Y C 0.926 176.792 175.900 -0.056 0.000 1.322 50 Y CA 1.307 59.412 58.100 0.008 0.000 1.118 50 Y CB -1.785 36.726 38.460 0.085 0.000 1.343 50 Y HN 1.102 nan 8.280 nan 0.000 0.499 51 T N -2.311 112.181 114.554 -0.104 0.000 12.481 51 T HA -0.353 3.996 4.350 -0.002 0.000 0.418 51 T C 0.949 175.656 174.700 0.013 0.000 1.450 51 T CA 3.113 65.190 62.100 -0.038 0.000 2.393 51 T CB -1.650 67.159 68.868 -0.099 0.000 2.837 51 T HN 1.324 nan 8.240 nan 0.000 0.792 52 S N 0.266 115.905 115.700 -0.101 0.000 2.787 52 S HA 0.358 4.827 4.470 -0.002 0.000 0.255 52 S C 0.189 174.690 174.600 -0.165 0.000 1.051 52 S CA -0.682 57.461 58.200 -0.095 0.000 1.124 52 S CB 0.611 63.757 63.200 -0.090 0.000 1.104 52 S HN 0.401 nan 8.310 nan 0.000 0.623 53 R N 1.999 122.305 120.500 -0.323 0.000 2.298 53 R HA 0.443 4.782 4.340 -0.002 0.000 0.310 53 R C -0.462 175.525 176.300 -0.521 0.000 1.068 53 R CA -0.387 55.392 56.100 -0.535 0.000 0.957 53 R CB 0.304 29.957 30.300 -1.078 0.000 1.003 53 R HN 0.401 nan 8.270 nan 0.000 0.454 54 L N 2.733 123.816 121.223 -0.232 0.000 2.305 54 L HA 0.175 4.514 4.340 -0.002 0.000 0.281 54 L C 0.830 177.728 176.870 0.046 0.000 1.085 54 L CA -0.707 54.083 54.840 -0.083 0.000 0.813 54 L CB 0.894 42.940 42.059 -0.021 0.000 1.157 54 L HN 0.397 nan 8.230 nan 0.000 0.436 55 Q N 2.353 122.228 119.800 0.124 0.000 2.392 55 Q HA 0.084 4.423 4.340 -0.002 0.000 0.262 55 Q C -0.076 175.975 176.000 0.084 0.000 1.003 55 Q CA -0.184 55.736 55.803 0.195 0.000 0.888 55 Q CB 1.014 29.812 28.738 0.099 0.000 1.260 55 Q HN 0.662 nan 8.270 nan 0.000 0.435 56 S N 2.063 117.810 115.700 0.079 0.000 2.552 56 S HA 0.390 4.859 4.470 -0.002 0.000 0.289 56 S C 1.059 175.670 174.600 0.019 0.000 1.304 56 S CA -0.016 58.212 58.200 0.047 0.000 1.063 56 S CB 0.556 63.782 63.200 0.044 0.000 0.848 56 S HN 1.391 nan 8.310 nan 0.000 0.499 57 G N 1.218 110.029 108.800 0.020 0.000 2.234 57 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.235 57 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.235 57 G C 0.063 174.966 174.900 0.004 0.000 0.997 57 G CA -0.140 44.966 45.100 0.011 0.000 0.623 57 G HN 1.184 nan 8.290 nan 0.000 0.514 58 V N 4.320 124.229 119.914 -0.009 0.000 2.555 58 V HA 0.418 4.537 4.120 -0.002 0.000 0.286 58 V C -0.729 175.400 176.094 0.057 0.000 1.044 58 V CA -0.903 61.378 62.300 -0.031 0.000 1.026 58 V CB 1.049 32.807 31.823 -0.107 0.000 0.981 58 V HN 0.362 nan 8.190 nan 0.000 0.480 59 P HA 0.060 nan 4.420 nan 0.000 0.269 59 P C 0.822 178.236 177.300 0.190 0.000 1.209 59 P CA -0.048 63.156 63.100 0.174 0.000 0.776 59 P CB 0.749 32.579 31.700 0.217 0.000 0.876 60 S N 2.452 118.209 115.700 0.095 0.000 2.507 60 S HA -0.173 4.296 4.470 -0.002 0.000 0.235 60 S C 1.570 176.186 174.600 0.027 0.000 0.988 60 S CA 0.443 58.677 58.200 0.058 0.000 0.944 60 S CB -0.746 62.467 63.200 0.022 0.000 0.762 60 S HN 0.626 nan 8.310 nan 0.000 0.526 61 R N -0.304 120.196 120.500 -0.001 0.000 2.285 61 R HA 0.148 4.487 4.340 -0.002 0.000 0.213 61 R C -0.367 175.785 176.300 -0.248 0.000 1.068 61 R CA 0.349 56.362 56.100 -0.144 0.000 1.004 61 R CB -0.581 29.586 30.300 -0.222 0.000 0.873 61 R HN 0.409 nan 8.270 nan 0.000 0.467 62 F N 1.786 121.687 119.950 -0.082 0.000 2.394 62 F HA 0.320 4.846 4.527 -0.002 0.000 0.340 62 F C 0.497 176.226 175.800 -0.118 0.000 1.105 62 F CA -0.195 57.736 58.000 -0.114 0.000 1.124 62 F CB 1.700 40.648 39.000 -0.086 0.000 1.145 62 F HN 0.097 nan 8.300 nan 0.000 0.505 63 S N 1.278 116.988 115.700 0.016 0.000 2.570 63 S HA 0.912 5.381 4.470 -0.002 0.000 0.270 63 S C -0.823 173.723 174.600 -0.090 0.000 1.149 63 S CA -0.834 57.344 58.200 -0.037 0.000 0.837 63 S CB 1.722 64.883 63.200 -0.064 0.000 1.124 63 S HN 0.956 nan 8.310 nan 0.000 0.465 64 G N 0.222 108.986 108.800 -0.060 0.000 2.571 64 G HA2 0.695 4.654 3.960 -0.002 0.000 0.304 64 G HA3 0.695 4.654 3.960 -0.002 0.000 0.304 64 G C -1.167 173.740 174.900 0.011 0.000 1.314 64 G CA -0.697 44.387 45.100 -0.026 0.000 0.975 64 G HN 0.872 nan 8.290 nan 0.000 0.485 65 S N -1.380 114.354 115.700 0.056 0.000 2.651 65 S HA 0.995 5.464 4.470 -0.002 0.000 0.279 65 S C 0.017 174.649 174.600 0.053 0.000 1.148 65 S CA 0.014 58.225 58.200 0.019 0.000 0.837 65 S CB 2.072 65.251 63.200 -0.035 0.000 1.138 65 S HN 2.145 nan 8.310 nan 0.000 0.478 66 G N 0.559 109.307 108.800 -0.087 0.000 2.351 66 G HA2 0.450 4.409 3.960 -0.002 0.000 0.353 66 G HA3 0.450 4.409 3.960 -0.002 0.000 0.353 66 G C -1.131 173.491 174.900 -0.463 0.000 1.358 66 G CA -0.057 44.827 45.100 -0.361 0.000 0.995 66 G HN 1.695 nan 8.290 nan 0.000 0.611 67 S N -1.363 113.858 115.700 -0.799 0.000 2.597 67 S HA 0.892 5.361 4.470 -0.002 0.000 0.274 67 S C 1.037 175.375 174.600 -0.437 0.000 1.132 67 S CA 0.664 58.597 58.200 -0.446 0.000 0.835 67 S CB 1.173 64.235 63.200 -0.230 0.000 1.092 67 S HN 3.022 nan 8.310 nan 0.000 0.457 68 G N 1.860 110.580 108.800 -0.133 0.000 2.620 68 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.315 68 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.315 68 G C 0.953 175.897 174.900 0.074 0.000 1.179 68 G CA 1.903 46.982 45.100 -0.035 0.000 0.971 68 G HN 2.320 nan 8.290 nan 0.000 0.544 69 T N -2.082 112.479 114.554 0.012 0.000 3.023 69 T HA 0.394 4.743 4.350 -0.002 0.000 0.253 69 T C 0.116 174.870 174.700 0.091 0.000 1.038 69 T CA 1.042 63.218 62.100 0.127 0.000 0.962 69 T CB 0.476 69.387 68.868 0.072 0.000 1.018 69 T HN 0.477 nan 8.240 nan 0.000 0.521 70 D N 1.223 121.498 120.400 -0.208 0.000 2.344 70 D HA 0.475 5.114 4.640 -0.002 0.000 0.239 70 D C -1.251 174.730 176.300 -0.532 0.000 1.064 70 D CA -0.256 53.625 54.000 -0.198 0.000 0.829 70 D CB 1.398 42.113 40.800 -0.142 0.000 1.129 70 D HN 0.291 nan 8.370 nan 0.000 0.506 71 Y N -0.011 120.330 120.300 0.069 0.000 2.609 71 Y HA 0.485 5.034 4.550 -0.002 0.000 0.342 71 Y C 0.365 176.412 175.900 0.246 0.000 1.058 71 Y CA -0.814 57.366 58.100 0.134 0.000 1.055 71 Y CB 2.181 40.720 38.460 0.131 0.000 1.292 71 Y HN 0.310 nan 8.280 nan 0.000 0.476 72 S N 1.088 117.037 115.700 0.415 0.000 2.570 72 S HA 0.749 5.218 4.470 -0.002 0.000 0.270 72 S C -2.059 172.512 174.600 -0.048 0.000 1.149 72 S CA -0.892 57.446 58.200 0.230 0.000 0.837 72 S CB 1.773 64.998 63.200 0.041 0.000 1.124 72 S HN 0.837 nan 8.310 nan 0.000 0.465 73 L N 1.322 122.215 121.223 -0.552 0.000 2.362 73 L HA 0.838 5.177 4.340 -0.002 0.000 0.275 73 L C -1.191 175.371 176.870 -0.513 0.000 0.998 73 L CA -0.011 54.318 54.840 -0.851 0.000 0.820 73 L CB 2.093 43.094 42.059 -1.764 0.000 1.270 73 L HN 0.918 nan 8.230 nan 0.000 0.415 74 T N 5.641 119.978 114.554 -0.362 0.000 2.876 74 T HA 0.577 4.926 4.350 -0.002 0.000 0.289 74 T C -0.533 173.955 174.700 -0.354 0.000 1.014 74 T CA -0.274 61.640 62.100 -0.309 0.000 0.986 74 T CB 1.491 70.229 68.868 -0.216 0.000 1.021 74 T HN 0.404 nan 8.240 nan 0.000 0.458 75 I N 2.783 123.101 120.570 -0.420 0.000 2.382 75 I HA 0.196 4.365 4.170 -0.002 0.000 0.285 75 I C 1.581 177.479 176.117 -0.365 0.000 1.007 75 I CA -0.538 60.421 61.300 -0.568 0.000 1.142 75 I CB 1.883 39.479 38.000 -0.674 0.000 1.289 75 I HN 0.793 nan 8.210 nan 0.000 0.453 76 S N 4.397 119.914 115.700 -0.305 0.000 2.382 76 S HA -0.097 4.372 4.470 -0.002 0.000 0.228 76 S C 0.658 175.151 174.600 -0.179 0.000 1.027 76 S CA 0.766 58.844 58.200 -0.203 0.000 0.991 76 S CB -0.241 62.864 63.200 -0.157 0.000 0.823 76 S HN 0.808 nan 8.310 nan 0.000 0.469 77 N N 0.694 119.274 118.700 -0.200 0.000 2.571 77 N HA 0.248 4.987 4.740 -0.002 0.000 0.286 77 N C -1.402 174.006 175.510 -0.172 0.000 1.138 77 N CA -0.663 52.294 53.050 -0.153 0.000 0.859 77 N CB 0.981 39.401 38.487 -0.111 0.000 1.414 77 N HN 0.217 nan 8.380 nan 0.000 0.529 78 L N 1.419 122.546 121.223 -0.160 0.000 2.525 78 L HA 0.175 4.514 4.340 -0.002 0.000 0.278 78 L C 0.151 176.968 176.870 -0.088 0.000 1.218 78 L CA 1.054 55.808 54.840 -0.144 0.000 0.878 78 L CB 0.116 42.106 42.059 -0.115 0.000 1.127 78 L HN 0.498 nan 8.230 nan 0.000 0.492 79 E N 2.613 122.775 120.200 -0.063 0.000 2.299 79 E HA 0.144 4.493 4.350 -0.002 0.000 0.265 79 E C -0.006 176.601 176.600 0.012 0.000 0.911 79 E CA -0.608 55.781 56.400 -0.018 0.000 0.789 79 E CB 1.679 31.379 29.700 -0.001 0.000 1.246 79 E HN 0.568 nan 8.360 nan 0.000 0.427 80 Q N 1.453 121.264 119.800 0.018 0.000 2.135 80 Q HA -0.212 4.127 4.340 -0.002 0.000 0.204 80 Q C 1.510 177.539 176.000 0.049 0.000 0.981 80 Q CA 2.314 58.133 55.803 0.028 0.000 0.856 80 Q CB -0.036 28.714 28.738 0.021 0.000 0.902 80 Q HN 0.651 nan 8.270 nan 0.000 0.425 81 E N -1.037 119.198 120.200 0.059 0.000 2.472 81 E HA -0.161 4.188 4.350 -0.002 0.000 0.200 81 E C 0.317 176.992 176.600 0.125 0.000 1.046 81 E CA 1.066 57.512 56.400 0.076 0.000 0.871 81 E CB -0.024 29.721 29.700 0.074 0.000 0.806 81 E HN 0.355 nan 8.360 nan 0.000 0.533 82 D N 0.733 121.225 120.400 0.154 0.000 2.349 82 D HA 0.064 4.703 4.640 -0.002 0.000 0.215 82 D C 0.458 176.919 176.300 0.267 0.000 1.016 82 D CA 0.042 54.206 54.000 0.275 0.000 0.870 82 D CB 0.233 41.160 40.800 0.211 0.000 0.917 82 D HN 0.195 nan 8.370 nan 0.000 0.524 83 I N 1.182 121.841 120.570 0.148 0.000 2.648 83 I HA 0.337 4.506 4.170 -0.002 0.000 0.284 83 I C 1.433 177.603 176.117 0.090 0.000 1.153 83 I CA 0.756 62.129 61.300 0.121 0.000 1.426 83 I CB 0.261 38.301 38.000 0.067 0.000 1.381 83 I HN 0.062 nan 8.210 nan 0.000 0.571 84 G N 5.378 114.228 108.800 0.084 0.000 2.350 84 G HA2 0.165 4.124 3.960 -0.002 0.000 0.276 84 G HA3 0.165 4.124 3.960 -0.002 0.000 0.276 84 G C -1.220 173.653 174.900 -0.045 0.000 1.313 84 G CA -0.701 44.383 45.100 -0.027 0.000 0.903 84 G HN 0.499 nan 8.290 nan 0.000 0.490 85 T N 0.613 115.062 114.554 -0.175 0.000 2.807 85 T HA 0.644 4.993 4.350 -0.002 0.000 0.279 85 T C -1.403 173.033 174.700 -0.439 0.000 0.993 85 T CA -0.069 61.899 62.100 -0.219 0.000 0.970 85 T CB 1.228 69.978 68.868 -0.198 0.000 0.950 85 T HN 0.398 nan 8.240 nan 0.000 0.441 86 Y N 1.898 122.035 120.300 -0.272 0.000 2.341 86 Y HA 0.638 5.187 4.550 -0.002 0.000 0.337 86 Y C -0.450 175.344 175.900 -0.177 0.000 1.014 86 Y CA -1.260 56.806 58.100 -0.058 0.000 1.111 86 Y CB 0.994 39.503 38.460 0.082 0.000 1.194 86 Y HN 0.544 nan 8.280 nan 0.000 0.462 87 F N 2.092 122.302 119.950 0.434 0.000 2.529 87 F HA 0.551 5.076 4.527 -0.002 0.000 0.320 87 F C -0.117 175.860 175.800 0.294 0.000 1.118 87 F CA -1.258 56.961 58.000 0.364 0.000 0.915 87 F CB 1.123 40.303 39.000 0.300 0.000 1.161 87 F HN 0.532 nan 8.300 nan 0.000 0.445 88 c N 1.726 120.382 118.600 0.093 0.000 2.351 88 c HA 0.836 5.405 4.570 -0.002 0.000 0.359 88 c C -0.534 173.454 174.090 -0.169 0.000 1.193 88 c CA -0.553 55.455 56.329 -0.535 0.000 2.270 88 c CB 1.460 43.271 42.510 -1.165 0.000 2.369 88 c HN 0.882 nan 8.230 nan 0.000 0.553 89 Q N 1.550 121.135 119.800 -0.359 0.000 2.295 89 Q HA 0.392 4.731 4.340 -0.002 0.000 0.268 89 Q C -1.539 174.193 176.000 -0.447 0.000 1.010 89 Q CA -0.009 55.523 55.803 -0.452 0.000 0.856 89 Q CB 2.250 30.620 28.738 -0.614 0.000 1.349 89 Q HN 1.003 nan 8.270 nan 0.000 0.412 90 Q N 1.024 120.598 119.800 -0.378 0.000 2.222 90 Q HA 0.712 5.051 4.340 -0.002 0.000 0.252 90 Q C 0.108 175.874 176.000 -0.390 0.000 0.926 90 Q CA -0.200 55.415 55.803 -0.313 0.000 0.899 90 Q CB 1.496 30.131 28.738 -0.172 0.000 1.250 90 Q HN 0.677 nan 8.270 nan 0.000 0.441 91 G N 1.361 109.907 108.800 -0.423 0.000 4.250 91 G HA2 0.034 3.993 3.960 -0.002 0.000 0.295 91 G HA3 0.034 3.993 3.960 -0.002 0.000 0.295 91 G C 0.173 174.825 174.900 -0.414 0.000 1.081 91 G CA -0.209 44.370 45.100 -0.869 0.000 0.854 91 G HN 0.658 nan 8.290 nan 0.000 0.524 92 N N 0.429 119.110 118.700 -0.032 0.000 2.305 92 N HA 0.051 4.790 4.740 -0.002 0.000 0.179 92 N C 0.389 175.970 175.510 0.118 0.000 1.019 92 N CA 1.053 54.151 53.050 0.081 0.000 0.869 92 N CB 0.552 39.166 38.487 0.212 0.000 1.000 92 N HN 0.102 nan 8.380 nan 0.000 0.431 93 T N 0.158 114.835 114.554 0.205 0.000 2.952 93 T HA 0.383 4.732 4.350 -0.002 0.000 0.305 93 T C -0.693 174.008 174.700 0.001 0.000 1.064 93 T CA -0.696 61.467 62.100 0.105 0.000 1.008 93 T CB 1.840 70.735 68.868 0.045 0.000 1.078 93 T HN -0.032 nan 8.240 nan 0.000 0.459 94 L N 4.326 125.353 121.223 -0.327 0.000 2.439 94 L HA 0.367 4.706 4.340 -0.002 0.000 0.269 94 L C -1.513 175.214 176.870 -0.238 0.000 1.179 94 L CA -1.602 52.850 54.840 -0.647 0.000 0.828 94 L CB 0.331 41.948 42.059 -0.736 0.000 1.106 94 L HN 0.407 nan 8.230 nan 0.000 0.467 95 P HA 0.023 nan 4.420 nan 0.000 0.278 95 P C -1.024 176.148 177.300 -0.214 0.000 1.238 95 P CA -0.554 62.414 63.100 -0.219 0.000 0.794 95 P CB 0.460 32.322 31.700 0.270 0.000 0.955 96 W N 1.359 122.322 121.300 -0.562 0.000 2.170 96 W HA 0.237 4.896 4.660 -0.001 0.000 0.342 96 W C 0.846 177.286 176.519 -0.130 0.000 1.294 96 W CA -0.407 56.643 57.345 -0.491 0.000 1.246 96 W CB 0.385 29.346 29.460 -0.831 0.000 1.156 96 W HN 0.332 nan 8.180 nan 0.000 0.572 97 T N -0.453 114.164 114.554 0.105 0.000 2.906 97 T HA 0.688 5.037 4.350 -0.002 0.000 0.295 97 T C -1.082 173.626 174.700 0.015 0.000 1.061 97 T CA -0.990 61.218 62.100 0.180 0.000 1.000 97 T CB 1.579 70.549 68.868 0.170 0.000 1.103 97 T HN 0.149 nan 8.240 nan 0.000 0.486 98 F N 0.104 120.132 119.950 0.130 0.000 2.556 98 F HA 0.741 5.267 4.527 -0.002 0.000 0.327 98 F C 1.149 177.026 175.800 0.129 0.000 1.059 98 F CA -0.671 57.397 58.000 0.114 0.000 0.953 98 F CB 1.649 40.712 39.000 0.105 0.000 1.227 98 F HN 1.015 nan 8.300 nan 0.000 0.478 99 G N -0.149 108.858 108.800 0.346 0.000 2.616 99 G HA2 0.391 4.350 3.960 -0.002 0.000 0.268 99 G HA3 0.391 4.350 3.960 -0.002 0.000 0.268 99 G C 0.936 176.053 174.900 0.361 0.000 1.213 99 G CA -0.259 44.999 45.100 0.264 0.000 0.926 99 G HN 0.934 nan 8.290 nan 0.000 0.523 100 G N -1.407 107.551 108.800 0.264 0.000 2.679 100 G HA2 0.461 4.420 3.960 -0.002 0.000 0.212 100 G HA3 0.461 4.420 3.960 -0.002 0.000 0.212 100 G C 0.998 176.063 174.900 0.274 0.000 1.137 100 G CA 0.978 46.237 45.100 0.264 0.000 0.787 100 G HN 1.973 nan 8.290 nan 0.000 0.534 101 G N -1.865 107.029 108.800 0.157 0.000 2.692 101 G HA2 0.149 4.108 3.960 -0.002 0.000 0.686 101 G HA3 0.149 4.108 3.960 -0.002 0.000 0.686 101 G C -0.579 174.221 174.900 -0.168 0.000 1.243 101 G CA -0.356 44.538 45.100 -0.343 0.000 0.782 101 G HN 0.658 nan 8.290 nan 0.000 0.625 102 T N 1.751 116.186 114.554 -0.200 0.000 2.906 102 T HA 0.474 4.823 4.350 -0.002 0.000 0.302 102 T C 0.163 174.848 174.700 -0.024 0.000 1.002 102 T CA -0.603 61.475 62.100 -0.037 0.000 0.988 102 T CB 1.464 70.360 68.868 0.047 0.000 0.972 102 T HN 0.713 nan 8.240 nan 0.000 0.447 103 K N 3.375 123.763 120.400 -0.019 0.000 2.297 103 K HA 0.472 4.791 4.320 -0.002 0.000 0.286 103 K C -0.851 175.778 176.600 0.048 0.000 1.053 103 K CA -0.720 55.575 56.287 0.012 0.000 0.940 103 K CB 0.477 32.982 32.500 0.008 0.000 1.019 103 K HN 0.317 nan 8.250 nan 0.000 0.475 104 L N 4.328 125.609 121.223 0.097 0.000 2.305 104 L HA 0.389 4.728 4.340 -0.002 0.000 0.284 104 L C -1.058 175.850 176.870 0.064 0.000 1.013 104 L CA 0.219 55.108 54.840 0.082 0.000 0.819 104 L CB 1.345 43.487 42.059 0.138 0.000 1.227 104 L HN 0.745 nan 8.230 nan 0.000 0.417 105 E N 4.266 124.485 120.200 0.032 0.000 2.410 105 E HA 0.496 4.845 4.350 -0.002 0.000 0.269 105 E C -1.197 175.409 176.600 0.011 0.000 0.937 105 E CA -1.064 55.352 56.400 0.025 0.000 0.793 105 E CB 2.227 31.939 29.700 0.020 0.000 1.314 105 E HN 0.351 nan 8.360 nan 0.000 0.447 106 I N 2.085 122.661 120.570 0.010 0.000 2.342 106 I HA 0.238 4.407 4.170 -0.002 0.000 0.291 106 I C 1.099 177.216 176.117 -0.001 0.000 1.010 106 I CA 0.034 61.334 61.300 0.001 0.000 1.308 106 I CB 0.301 38.302 38.000 0.003 0.000 1.400 106 I HN 0.616 nan 8.210 nan 0.000 0.488 107 R N 4.710 125.206 120.500 -0.006 0.000 2.774 107 R HA 0.817 5.156 4.340 -0.002 0.000 0.269 107 R C 0.356 176.653 176.300 -0.004 0.000 1.068 107 R CA 0.377 56.474 56.100 -0.006 0.000 1.180 107 R CB 0.084 30.378 30.300 -0.010 0.000 1.077 107 R HN 1.001 nan 8.270 nan 0.000 0.513 1005 Q N 3.201 122.976 119.800 -0.042 0.000 2.368 1005 Q HA 0.447 4.786 4.340 -0.002 0.000 0.256 1005 Q C -1.131 174.847 176.000 -0.036 0.000 0.980 1005 Q CA -0.036 55.750 55.803 -0.028 0.000 0.887 1005 Q CB 1.406 30.122 28.738 -0.038 0.000 1.221 1005 Q HN 0.494 nan 8.270 nan 0.000 0.458 1006 Q N 1.462 121.256 119.800 -0.011 0.000 2.205 1006 Q HA 0.509 4.848 4.340 -0.002 0.000 0.249 1006 Q C -0.244 175.765 176.000 0.014 0.000 0.948 1006 Q CA -0.716 55.090 55.803 0.004 0.000 0.895 1006 Q CB 1.500 30.246 28.738 0.014 0.000 1.249 1006 Q HN 0.868 nan 8.270 nan 0.000 0.458 1007 S N -0.019 115.701 115.700 0.034 0.000 2.596 1007 S HA 0.373 4.842 4.470 -0.002 0.000 0.260 1007 S C 0.546 175.162 174.600 0.026 0.000 1.336 1007 S CA -0.584 57.635 58.200 0.032 0.000 0.993 1007 S CB 0.536 63.766 63.200 0.050 0.000 0.923 1007 S HN 0.710 nan 8.310 nan 0.000 0.567 1008 G N 0.667 109.480 108.800 0.021 0.000 2.684 1008 G HA2 0.459 4.418 3.960 -0.002 0.000 0.255 1008 G HA3 0.459 4.418 3.960 -0.002 0.000 0.255 1008 G C -2.400 172.510 174.900 0.016 0.000 1.219 1008 G CA -1.407 43.703 45.100 0.016 0.000 0.901 1008 G HN 0.678 nan 8.290 nan 0.000 0.548 1009 P HA 0.138 nan 4.420 nan 0.000 0.269 1009 P C -0.672 176.638 177.300 0.017 0.000 1.209 1009 P CA 0.377 63.485 63.100 0.015 0.000 0.776 1009 P CB 1.139 32.845 31.700 0.011 0.000 0.876 1010 E N 1.024 121.236 120.200 0.021 0.000 2.248 1010 E HA 0.438 4.787 4.350 -0.002 0.000 0.267 1010 E C -1.109 175.503 176.600 0.019 0.000 0.877 1010 E CA -1.029 55.380 56.400 0.016 0.000 0.759 1010 E CB 2.051 31.758 29.700 0.010 0.000 1.182 1010 E HN 0.244 nan 8.360 nan 0.000 0.418 1011 L N 3.503 124.734 121.223 0.013 0.000 2.298 1011 L HA 0.391 4.730 4.340 -0.002 0.000 0.284 1011 L C -1.376 175.499 176.870 0.009 0.000 1.013 1011 L CA -0.599 54.249 54.840 0.014 0.000 0.824 1011 L CB 1.320 43.386 42.059 0.012 0.000 1.221 1011 L HN 0.293 nan 8.230 nan 0.000 0.418 1012 V N 4.243 124.163 119.914 0.011 0.000 2.715 1012 V HA 0.530 4.649 4.120 -0.002 0.000 0.310 1012 V C 0.063 176.160 176.094 0.006 0.000 1.054 1012 V CA -1.084 61.219 62.300 0.004 0.000 0.928 1012 V CB 1.847 33.671 31.823 0.001 0.000 1.007 1012 V HN 0.624 nan 8.190 nan 0.000 0.437 1013 K N 2.651 123.052 120.400 0.000 0.000 2.154 1013 K HA 0.402 4.721 4.320 -0.002 0.000 0.264 1013 K C -2.599 174.001 176.600 0.001 0.000 1.008 1013 K CA -1.571 54.717 56.287 0.001 0.000 0.937 1013 K CB 0.630 33.129 32.500 -0.002 0.000 1.002 1013 K HN 0.395 nan 8.250 nan 0.000 0.469 1014 P HA -0.078 nan 4.420 nan 0.000 0.262 1014 P C 0.501 177.799 177.300 -0.003 0.000 1.182 1014 P CA 1.000 64.102 63.100 0.003 0.000 0.761 1014 P CB 0.470 32.172 31.700 0.004 0.000 0.795 1015 G N 1.695 110.492 108.800 -0.005 0.000 2.225 1015 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.254 1015 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.254 1015 G C 0.544 175.434 174.900 -0.016 0.000 0.988 1015 G CA 0.099 45.192 45.100 -0.011 0.000 0.625 1015 G HN 0.843 nan 8.290 nan 0.000 0.527 1016 A N -0.295 122.516 122.820 -0.015 0.000 2.267 1016 A HA 0.843 5.162 4.320 -0.002 0.000 0.271 1016 A C 0.714 178.280 177.584 -0.030 0.000 1.131 1016 A CA 1.018 53.041 52.037 -0.022 0.000 0.818 1016 A CB 0.658 19.647 19.000 -0.018 0.000 1.118 1016 A HN 1.118 nan 8.150 nan 0.000 0.501 1017 S N -1.985 113.691 115.700 -0.039 0.000 2.634 1017 S HA 0.714 5.183 4.470 -0.002 0.000 0.296 1017 S C -0.571 173.992 174.600 -0.062 0.000 1.104 1017 S CA -0.025 58.141 58.200 -0.056 0.000 0.920 1017 S CB 1.679 64.842 63.200 -0.062 0.000 1.111 1017 S HN 1.631 nan 8.310 nan 0.000 0.493 1018 V N -0.657 119.205 119.914 -0.086 0.000 3.114 1018 V HA 0.811 4.930 4.120 -0.002 0.000 0.308 1018 V C -1.260 174.766 176.094 -0.112 0.000 1.168 1018 V CA -0.923 61.325 62.300 -0.087 0.000 1.015 1018 V CB 1.937 33.706 31.823 -0.090 0.000 1.050 1018 V HN 0.850 nan 8.190 nan 0.000 0.433 1019 K N 3.438 123.788 120.400 -0.084 0.000 2.640 1019 K HA 0.659 4.978 4.320 -0.002 0.000 0.245 1019 K C -0.935 175.660 176.600 -0.008 0.000 0.962 1019 K CA -0.678 55.564 56.287 -0.076 0.000 0.896 1019 K CB 1.557 34.014 32.500 -0.072 0.000 1.147 1019 K HN 0.979 nan 8.250 nan 0.000 0.445 1020 I N 0.489 121.039 120.570 -0.034 0.000 2.607 1020 I HA 0.587 4.756 4.170 -0.002 0.000 0.305 1020 I C -0.198 176.010 176.117 0.152 0.000 0.995 1020 I CA -0.600 60.728 61.300 0.048 0.000 1.148 1020 I CB 1.983 39.996 38.000 0.021 0.000 1.323 1020 I HN 0.543 nan 8.210 nan 0.000 0.461 1021 S N 3.850 119.647 115.700 0.161 0.000 2.648 1021 S HA 0.712 5.181 4.470 -0.002 0.000 0.305 1021 S C -0.754 173.895 174.600 0.082 0.000 1.094 1021 S CA -0.717 57.508 58.200 0.042 0.000 0.983 1021 S CB 1.717 64.854 63.200 -0.106 0.000 1.101 1021 S HN 1.009 nan 8.310 nan 0.000 0.514 1022 c N 2.162 120.734 118.600 -0.046 0.000 2.679 1022 c HA 0.627 5.196 4.570 -0.002 0.000 0.354 1022 c C -0.726 173.242 174.090 -0.202 0.000 1.067 1022 c CA -0.519 55.751 56.329 -0.097 0.000 1.317 1022 c CB -0.207 42.193 42.510 -0.184 0.000 1.843 1022 c HN 1.093 nan 8.230 nan 0.000 0.459 1023 K N 3.791 124.068 120.400 -0.205 0.000 2.183 1023 K HA 0.465 4.784 4.320 -0.002 0.000 0.274 1023 K C -0.818 175.626 176.600 -0.260 0.000 1.009 1023 K CA -0.084 56.033 56.287 -0.283 0.000 0.888 1023 K CB 0.827 33.198 32.500 -0.215 0.000 1.078 1023 K HN 0.771 nan 8.250 nan 0.000 0.459 1024 D N 2.170 122.337 120.400 -0.388 0.000 2.349 1024 D HA 0.067 4.706 4.640 -0.002 0.000 0.232 1024 D C 0.579 176.736 176.300 -0.240 0.000 1.071 1024 D CA -0.352 53.486 54.000 -0.269 0.000 0.832 1024 D CB 1.603 42.299 40.800 -0.174 0.000 1.086 1024 D HN 0.541 nan 8.370 nan 0.000 0.504 1025 S N 1.732 117.338 115.700 -0.156 0.000 2.527 1025 S HA 0.166 4.635 4.470 -0.002 0.000 0.222 1025 S C 1.184 175.724 174.600 -0.100 0.000 0.985 1025 S CA -0.181 57.953 58.200 -0.110 0.000 0.921 1025 S CB -0.039 63.122 63.200 -0.066 0.000 0.772 1025 S HN 0.408 nan 8.310 nan 0.000 0.529 1026 G N 0.932 109.631 108.800 -0.168 0.000 2.483 1026 G HA2 0.360 4.319 3.960 -0.002 0.000 0.248 1026 G HA3 0.360 4.319 3.960 -0.002 0.000 0.248 1026 G C 0.358 175.145 174.900 -0.188 0.000 1.248 1026 G CA -0.403 44.538 45.100 -0.264 0.000 0.838 1026 G HN 0.505 nan 8.290 nan 0.000 0.566 1027 Y N -0.328 119.943 120.300 -0.047 0.000 2.497 1027 Y HA 0.248 4.797 4.550 -0.001 0.000 0.292 1027 Y C 2.059 177.953 175.900 -0.010 0.000 1.137 1027 Y CA 0.445 58.533 58.100 -0.020 0.000 1.285 1027 Y CB -0.160 38.288 38.460 -0.020 0.000 0.991 1027 Y HN 0.386 nan 8.280 nan 0.000 0.556 1028 A N -0.165 122.489 122.820 -0.277 0.000 2.337 1028 A HA 0.134 4.452 4.320 -0.002 0.000 0.227 1028 A C 1.525 179.054 177.584 -0.093 0.000 1.259 1028 A CA -0.266 51.695 52.037 -0.127 0.000 0.870 1028 A CB -1.425 17.422 19.000 -0.255 0.000 0.927 1028 A HN 0.549 nan 8.150 nan 0.000 0.497 1029 F N 2.234 122.076 119.950 -0.181 0.000 2.091 1029 F HA -0.288 4.238 4.527 -0.002 0.000 0.299 1029 F C 2.493 178.215 175.800 -0.131 0.000 1.103 1029 F CA 2.360 60.265 58.000 -0.159 0.000 1.228 1029 F CB -0.310 38.612 39.000 -0.130 0.000 0.984 1029 F HN 0.335 nan 8.300 nan 0.000 0.477 1030 S N -1.233 114.378 115.700 -0.148 0.000 2.555 1030 S HA -0.044 4.425 4.470 -0.002 0.000 0.230 1030 S C 1.338 175.778 174.600 -0.267 0.000 0.978 1030 S CA 0.543 58.592 58.200 -0.252 0.000 0.934 1030 S CB -0.873 62.293 63.200 -0.056 0.000 0.766 1030 S HN 0.453 nan 8.310 nan 0.000 0.533 1031 S N -0.193 115.376 115.700 -0.218 0.000 2.741 1031 S HA 0.550 5.019 4.470 -0.002 0.000 0.247 1031 S C -0.013 174.451 174.600 -0.226 0.000 1.050 1031 S CA -0.636 57.445 58.200 -0.199 0.000 1.025 1031 S CB 0.211 63.357 63.200 -0.089 0.000 0.897 1031 S HN 0.243 nan 8.310 nan 0.000 0.508 1032 S N 0.234 115.747 115.700 -0.312 0.000 2.632 1032 S HA 0.646 5.114 4.470 -0.002 0.000 0.289 1032 S C -1.527 172.876 174.600 -0.328 0.000 1.115 1032 S CA -0.889 57.170 58.200 -0.234 0.000 0.889 1032 S CB 0.648 63.752 63.200 -0.159 0.000 1.116 1032 S HN 0.554 nan 8.310 nan 0.000 0.486 1033 W N 1.723 122.956 121.300 -0.111 0.000 2.390 1033 W HA 0.620 5.279 4.660 -0.002 0.000 0.312 1033 W C -0.052 176.408 176.519 -0.100 0.000 1.123 1033 W CA -0.381 56.914 57.345 -0.082 0.000 1.202 1033 W CB 0.916 30.380 29.460 0.007 0.000 1.251 1033 W HN 0.341 nan 8.180 nan 0.000 0.511 1034 M N 5.290 124.954 119.600 0.107 0.000 2.061 1034 M HA 0.292 4.771 4.480 -0.002 0.000 0.346 1034 M C -0.606 175.717 176.300 0.039 0.000 1.112 1034 M CA -0.222 55.070 55.300 -0.013 0.000 1.021 1034 M CB -0.025 32.553 32.600 -0.038 0.000 1.530 1034 M HN 0.316 nan 8.290 nan 0.000 0.437 1035 N N 3.386 122.051 118.700 -0.059 0.000 2.489 1035 N HA 0.434 5.173 4.740 -0.002 0.000 0.284 1035 N C -1.587 173.745 175.510 -0.296 0.000 1.158 1035 N CA -0.125 52.938 53.050 0.022 0.000 0.965 1035 N CB 1.114 39.740 38.487 0.232 0.000 1.195 1035 N HN 0.594 nan 8.380 nan 0.000 0.506 1036 W N 0.147 121.330 121.300 -0.195 0.000 2.785 1036 W HA 0.519 5.178 4.660 -0.001 0.000 0.333 1036 W C -0.788 175.622 176.519 -0.181 0.000 1.062 1036 W CA -0.577 56.668 57.345 -0.167 0.000 1.233 1036 W CB 1.340 30.691 29.460 -0.182 0.000 1.413 1036 W HN -0.022 nan 8.180 nan 0.000 0.489 1037 V N 2.876 122.893 119.914 0.171 0.000 2.709 1037 V HA 0.434 4.553 4.120 -0.002 0.000 0.308 1037 V C -0.446 175.730 176.094 0.137 0.000 1.062 1037 V CA -1.555 60.814 62.300 0.114 0.000 0.901 1037 V CB 1.820 33.702 31.823 0.099 0.000 1.003 1037 V HN 0.430 nan 8.190 nan 0.000 0.425 1038 K N 3.648 124.026 120.400 -0.036 0.000 2.159 1038 K HA 0.630 4.949 4.320 -0.002 0.000 0.266 1038 K C -0.796 175.697 176.600 -0.179 0.000 0.975 1038 K CA -0.518 55.649 56.287 -0.200 0.000 0.865 1038 K CB 1.522 33.928 32.500 -0.156 0.000 1.087 1038 K HN 0.789 nan 8.250 nan 0.000 0.446 1039 Q N 4.547 124.217 119.800 -0.217 0.000 2.275 1039 Q HA 0.274 4.613 4.340 -0.002 0.000 0.266 1039 Q C -1.237 174.692 176.000 -0.119 0.000 1.002 1039 Q CA -0.869 54.854 55.803 -0.133 0.000 0.761 1039 Q CB 1.262 29.983 28.738 -0.028 0.000 1.255 1039 Q HN 0.550 nan 8.270 nan 0.000 0.446 1040 R N 3.584 124.045 120.500 -0.065 0.000 2.598 1040 R HA 0.479 4.818 4.340 -0.002 0.000 0.279 1040 R C -2.380 173.929 176.300 0.014 0.000 0.984 1040 R CA -1.974 54.111 56.100 -0.026 0.000 0.999 1040 R CB 1.070 31.373 30.300 0.005 0.000 1.114 1040 R HN 0.580 nan 8.270 nan 0.000 0.493 1041 P HA -0.085 nan 4.420 nan 0.000 0.260 1041 P C 0.549 177.889 177.300 0.066 0.000 1.185 1041 P CA 0.779 63.908 63.100 0.048 0.000 0.763 1041 P CB 0.258 31.982 31.700 0.039 0.000 0.776 1042 G N 1.910 110.767 108.800 0.094 0.000 2.166 1042 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.260 1042 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.260 1042 G C 0.123 175.096 174.900 0.122 0.000 0.986 1042 G CA 0.003 45.167 45.100 0.107 0.000 0.683 1042 G HN 0.611 nan 8.290 nan 0.000 0.527 1043 Q N -0.118 119.753 119.800 0.118 0.000 2.257 1043 Q HA 0.585 4.924 4.340 -0.002 0.000 0.262 1043 Q C 0.702 176.788 176.000 0.142 0.000 0.997 1043 Q CA -0.050 55.822 55.803 0.116 0.000 0.873 1043 Q CB 1.492 30.277 28.738 0.078 0.000 1.312 1043 Q HN 0.478 nan 8.270 nan 0.000 0.450 1044 G N 2.156 111.052 108.800 0.161 0.000 2.340 1044 G HA2 0.305 4.264 3.960 -0.002 0.000 0.245 1044 G HA3 0.305 4.264 3.960 -0.002 0.000 0.245 1044 G C -2.296 172.608 174.900 0.006 0.000 1.294 1044 G CA -0.485 44.719 45.100 0.175 0.000 0.896 1044 G HN 0.296 nan 8.290 nan 0.000 0.522 1045 P HA 0.139 nan 4.420 nan 0.000 0.270 1045 P C -0.294 176.886 177.300 -0.201 0.000 1.223 1045 P CA 0.147 62.961 63.100 -0.477 0.000 0.785 1045 P CB 0.769 31.762 31.700 -1.179 0.000 0.923 1046 E N 0.249 120.413 120.200 -0.061 0.000 2.234 1046 E HA 0.207 4.556 4.350 -0.002 0.000 0.266 1046 E C -1.322 175.423 176.600 0.242 0.000 0.877 1046 E CA -0.651 55.884 56.400 0.226 0.000 0.758 1046 E CB 1.410 31.309 29.700 0.333 0.000 1.170 1046 E HN 0.415 nan 8.360 nan 0.000 0.415 1047 W N 5.180 126.649 121.300 0.282 0.000 2.345 1047 W HA 0.260 4.919 4.660 -0.002 0.000 0.308 1047 W C -0.047 176.490 176.519 0.029 0.000 1.273 1047 W CA -0.145 57.335 57.345 0.226 0.000 1.243 1047 W CB 0.350 30.014 29.460 0.339 0.000 1.260 1047 W HN 0.650 nan 8.180 nan 0.000 0.509 1048 I N 4.901 125.076 120.570 -0.658 0.000 2.339 1048 I HA 0.246 4.415 4.170 -0.002 0.000 0.245 1048 I C 1.521 177.062 176.117 -0.959 0.000 1.096 1048 I CA 1.214 62.008 61.300 -0.845 0.000 1.408 1048 I CB -0.514 37.059 38.000 -0.713 0.000 1.092 1048 I HN 0.604 nan 8.210 nan 0.000 0.423 1049 G N 0.573 108.476 108.800 -1.495 0.000 2.317 1049 G HA2 0.438 4.397 3.960 -0.002 0.000 0.293 1049 G HA3 0.438 4.397 3.960 -0.002 0.000 0.293 1049 G C -1.581 172.855 174.900 -0.773 0.000 1.287 1049 G CA -0.838 43.395 45.100 -1.446 0.000 0.850 1049 G HN 0.263 nan 8.290 nan 0.000 0.515 1050 R N -1.168 119.131 120.500 -0.335 0.000 2.710 1050 R HA 0.852 5.191 4.340 -0.002 0.000 0.270 1050 R C -1.060 175.348 176.300 0.180 0.000 1.021 1050 R CA -0.928 55.236 56.100 0.106 0.000 0.889 1050 R CB 1.807 32.314 30.300 0.346 0.000 1.243 1050 R HN 0.893 nan 8.270 nan 0.000 0.464 1051 I N -0.137 120.614 120.570 0.302 0.000 4.020 1051 I HA 0.580 4.749 4.170 -0.002 0.000 0.256 1051 I C -2.384 173.716 176.117 -0.028 0.000 1.058 1051 I CA -2.024 59.377 61.300 0.169 0.000 1.397 1051 I CB 2.881 40.921 38.000 0.067 0.000 1.298 1051 I HN 0.561 nan 8.210 nan 0.000 0.416 1052 P HA 0.249 nan 4.420 nan 0.000 0.491 1052 P C 0.802 177.939 177.300 -0.270 0.000 1.114 1052 P CA 0.451 63.320 63.100 -0.384 0.000 2.071 1052 P CB 0.892 32.141 31.700 -0.751 0.000 1.292 1053 G N 1.708 110.317 108.800 -0.318 0.000 2.469 1053 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.220 1053 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.220 1053 G C 0.810 175.619 174.900 -0.151 0.000 1.136 1053 G CA 1.871 46.844 45.100 -0.212 0.000 0.759 1053 G HN 0.377 nan 8.290 nan 0.000 0.562 1054 D N -3.082 117.215 120.400 -0.172 0.000 2.538 1054 D HA 0.233 4.872 4.640 -0.002 0.000 0.241 1054 D C 1.390 177.639 176.300 -0.085 0.000 1.297 1054 D CA 0.627 54.562 54.000 -0.107 0.000 0.804 1054 D CB -0.537 40.206 40.800 -0.094 0.000 1.122 1054 D HN 0.655 nan 8.370 nan 0.000 0.519 1055 G N 0.909 109.644 108.800 -0.108 0.000 2.162 1055 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.260 1055 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.260 1055 G C -0.089 174.792 174.900 -0.032 0.000 0.976 1055 G CA 0.228 45.294 45.100 -0.057 0.000 0.655 1055 G HN 0.597 nan 8.290 nan 0.000 0.533 1056 D N 1.440 121.802 120.400 -0.062 0.000 2.455 1056 D HA 0.485 5.124 4.640 -0.002 0.000 0.241 1056 D C 0.938 177.312 176.300 0.123 0.000 1.138 1056 D CA 1.274 55.294 54.000 0.034 0.000 0.877 1056 D CB 0.602 41.426 40.800 0.040 0.000 1.187 1056 D HN 0.580 nan 8.370 nan 0.000 0.451 1057 T N 0.964 115.614 114.554 0.160 0.000 2.906 1057 T HA 0.583 4.932 4.350 -0.002 0.000 0.295 1057 T C -0.549 174.191 174.700 0.067 0.000 1.061 1057 T CA -1.152 61.004 62.100 0.093 0.000 1.000 1057 T CB 1.374 70.218 68.868 -0.040 0.000 1.103 1057 T HN 0.302 nan 8.240 nan 0.000 0.486 1058 N N 1.080 119.725 118.700 -0.092 0.000 2.371 1058 N HA 0.389 5.128 4.740 -0.002 0.000 0.291 1058 N C -1.819 173.546 175.510 -0.242 0.000 1.053 1058 N CA -0.402 52.617 53.050 -0.052 0.000 0.870 1058 N CB 2.182 40.648 38.487 -0.035 0.000 1.503 1058 N HN 0.627 nan 8.380 nan 0.000 0.485 1059 Y N 0.250 120.536 120.300 -0.022 0.000 2.468 1059 Y HA 0.287 4.837 4.550 -0.001 0.000 0.342 1059 Y C 0.744 176.636 175.900 -0.013 0.000 1.021 1059 Y CA -0.955 57.083 58.100 -0.104 0.000 1.079 1059 Y CB 1.273 39.703 38.460 -0.049 0.000 1.226 1059 Y HN 0.407 nan 8.280 nan 0.000 0.460 1060 N N 1.008 119.783 118.700 0.125 0.000 2.470 1060 N HA 0.038 4.777 4.740 -0.002 0.000 0.268 1060 N C 1.098 176.758 175.510 0.250 0.000 1.136 1060 N CA 0.635 53.852 53.050 0.279 0.000 0.961 1060 N CB 1.647 40.358 38.487 0.373 0.000 1.067 1060 N HN 0.967 nan 8.380 nan 0.000 0.468 1061 G N 3.856 112.759 108.800 0.172 0.000 2.503 1061 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.221 1061 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.221 1061 G C 1.284 176.208 174.900 0.041 0.000 1.131 1061 G CA 1.030 46.184 45.100 0.091 0.000 0.756 1061 G HN 0.750 nan 8.290 nan 0.000 0.572 1062 K N -0.531 119.889 120.400 0.034 0.000 2.281 1062 K HA -0.015 4.304 4.320 -0.002 0.000 0.203 1062 K C 1.184 177.558 176.600 -0.378 0.000 1.046 1062 K CA 0.928 57.109 56.287 -0.178 0.000 0.938 1062 K CB -0.193 32.162 32.500 -0.243 0.000 0.737 1062 K HN 0.409 nan 8.250 nan 0.000 0.458 1063 F N -0.047 119.914 119.950 0.018 0.000 2.661 1063 F HA 0.254 4.783 4.527 0.002 0.000 0.306 1063 F C 1.605 177.362 175.800 -0.072 0.000 1.094 1063 F CA -0.374 57.623 58.000 -0.005 0.000 1.254 1063 F CB 0.442 39.455 39.000 0.021 0.000 1.040 1063 F HN -0.116 nan 8.300 nan 0.000 0.562 1064 K N 0.845 121.252 120.400 0.012 0.000 2.152 1064 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 1064 K C 2.075 178.536 176.600 -0.231 0.000 1.048 1064 K CA 1.536 57.699 56.287 -0.208 0.000 0.933 1064 K CB -0.363 32.041 32.500 -0.160 0.000 0.721 1064 K HN 0.354 nan 8.250 nan 0.000 0.447 1065 G N -0.395 108.328 108.800 -0.129 0.000 3.088 1065 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.217 1065 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.217 1065 G C 1.225 176.075 174.900 -0.084 0.000 1.159 1065 G CA -0.023 45.007 45.100 -0.116 0.000 0.760 1065 G HN 0.142 nan 8.290 nan 0.000 0.550 1066 K N 0.281 120.655 120.400 -0.044 0.000 2.306 1066 K HA 0.508 4.827 4.320 -0.002 0.000 0.200 1066 K C 0.853 177.450 176.600 -0.005 0.000 1.083 1066 K CA 0.659 56.949 56.287 0.006 0.000 0.959 1066 K CB 0.400 32.959 32.500 0.098 0.000 0.994 1066 K HN 0.097 nan 8.250 nan 0.000 0.492 1067 A N 0.098 122.925 122.820 0.012 0.000 2.337 1067 A HA 0.673 4.992 4.320 -0.002 0.000 0.329 1067 A C -1.076 176.496 177.584 -0.019 0.000 1.146 1067 A CA -0.545 51.473 52.037 -0.031 0.000 0.800 1067 A CB 1.398 20.393 19.000 -0.009 0.000 1.220 1067 A HN 0.148 nan 8.150 nan 0.000 0.472 1068 T N 2.946 117.473 114.554 -0.044 0.000 2.847 1068 T HA 0.504 4.853 4.350 -0.002 0.000 0.291 1068 T C -0.591 174.103 174.700 -0.009 0.000 0.998 1068 T CA -0.147 61.966 62.100 0.022 0.000 0.967 1068 T CB 0.422 69.261 68.868 -0.049 0.000 0.954 1068 T HN 0.470 nan 8.240 nan 0.000 0.441 1069 L N 4.043 125.323 121.223 0.096 0.000 2.295 1069 L HA 0.745 5.084 4.340 -0.002 0.000 0.285 1069 L C 0.759 177.657 176.870 0.047 0.000 1.035 1069 L CA -0.696 54.116 54.840 -0.047 0.000 0.806 1069 L CB 1.391 43.373 42.059 -0.129 0.000 1.214 1069 L HN 0.746 nan 8.230 nan 0.000 0.426 1070 T N -0.211 114.396 114.554 0.088 0.000 2.812 1070 T HA 0.930 5.278 4.350 -0.002 0.000 0.294 1070 T C -0.739 174.113 174.700 0.254 0.000 1.159 1070 T CA -0.771 61.412 62.100 0.139 0.000 1.008 1070 T CB 2.416 71.344 68.868 0.100 0.000 1.289 1070 T HN 0.757 nan 8.240 nan 0.000 0.514 1071 A N 0.129 123.101 122.820 0.254 0.000 2.609 1071 A HA 0.750 5.069 4.320 -0.002 0.000 0.291 1071 A C -2.009 175.759 177.584 0.307 0.000 1.096 1071 A CA -0.671 51.565 52.037 0.331 0.000 0.684 1071 A CB 1.891 21.034 19.000 0.238 0.000 1.282 1071 A HN 0.853 nan 8.150 nan 0.000 0.412 1072 D N 0.330 120.938 120.400 0.347 0.000 2.402 1072 D HA 0.324 4.963 4.640 -0.002 0.000 0.252 1072 D C 0.431 176.874 176.300 0.238 0.000 1.294 1072 D CA -0.334 53.816 54.000 0.249 0.000 0.948 1072 D CB 1.284 42.242 40.800 0.262 0.000 1.202 1072 D HN 0.483 nan 8.370 nan 0.000 0.561 1073 K N 0.655 121.190 120.400 0.226 0.000 2.097 1073 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 1073 K C 1.884 178.552 176.600 0.114 0.000 1.049 1073 K CA 1.316 57.742 56.287 0.233 0.000 0.933 1073 K CB 0.128 32.716 32.500 0.148 0.000 0.717 1073 K HN 0.423 nan 8.250 nan 0.000 0.442 1074 S N 0.568 116.312 115.700 0.074 0.000 2.419 1074 S HA -0.124 4.345 4.470 -0.002 0.000 0.235 1074 S C 1.772 176.374 174.600 0.003 0.000 1.019 1074 S CA 1.519 59.740 58.200 0.036 0.000 0.982 1074 S CB -0.178 63.042 63.200 0.034 0.000 0.789 1074 S HN 0.268 nan 8.310 nan 0.000 0.490 1075 S N -0.791 114.899 115.700 -0.018 0.000 2.629 1075 S HA 0.405 4.874 4.470 -0.002 0.000 0.236 1075 S C 0.418 174.884 174.600 -0.223 0.000 1.010 1075 S CA 0.127 58.280 58.200 -0.077 0.000 0.981 1075 S CB -0.146 63.035 63.200 -0.032 0.000 0.919 1075 S HN 0.375 nan 8.310 nan 0.000 0.514 1076 S N 1.272 116.785 115.700 -0.311 0.000 3.559 1076 S HA -0.125 4.344 4.470 -0.002 0.000 0.369 1076 S C -0.076 173.755 174.600 -1.281 0.000 0.987 1076 S CA 1.056 58.707 58.200 -0.915 0.000 1.187 1076 S CB -2.013 60.817 63.200 -0.617 0.000 0.914 1076 S HN 0.799 nan 8.310 nan 0.000 0.480 1077 T N 1.379 115.478 114.554 -0.759 0.000 2.841 1077 T HA 0.721 5.070 4.350 -0.002 0.000 0.283 1077 T C 0.026 174.589 174.700 -0.229 0.000 1.000 1077 T CA 0.047 61.823 62.100 -0.540 0.000 0.977 1077 T CB 1.895 70.502 68.868 -0.434 0.000 0.979 1077 T HN 0.523 nan 8.240 nan 0.000 0.446 1078 A N 2.780 125.529 122.820 -0.118 0.000 2.325 1078 A HA 0.862 5.181 4.320 -0.002 0.000 0.333 1078 A C -1.550 176.026 177.584 -0.014 0.000 1.155 1078 A CA -0.628 51.525 52.037 0.193 0.000 0.814 1078 A CB 0.675 19.941 19.000 0.444 0.000 1.206 1078 A HN 0.815 nan 8.150 nan 0.000 0.482 1079 Y N -0.032 120.433 120.300 0.275 0.000 2.499 1079 Y HA 0.664 5.212 4.550 -0.002 0.000 0.347 1079 Y C -0.057 175.652 175.900 -0.319 0.000 0.987 1079 Y CA -0.615 57.512 58.100 0.045 0.000 1.044 1079 Y CB 2.453 40.906 38.460 -0.012 0.000 1.245 1079 Y HN 0.714 nan 8.280 nan 0.000 0.461 1080 M N 3.195 122.497 119.600 -0.495 0.000 2.204 1080 M HA 0.405 4.884 4.480 -0.002 0.000 0.293 1080 M C -1.553 174.484 176.300 -0.438 0.000 0.994 1080 M CA -0.392 54.434 55.300 -0.790 0.000 0.925 1080 M CB 1.752 33.362 32.600 -1.650 0.000 1.577 1080 M HN 0.847 nan 8.290 nan 0.000 0.439 1081 Q N 4.226 123.846 119.800 -0.299 0.000 2.215 1081 Q HA 0.875 5.214 4.340 -0.002 0.000 0.256 1081 Q C -1.903 173.963 176.000 -0.222 0.000 0.972 1081 Q CA -0.736 54.938 55.803 -0.215 0.000 0.889 1081 Q CB 1.724 30.375 28.738 -0.145 0.000 1.281 1081 Q HN 0.860 nan 8.270 nan 0.000 0.456 1082 L N 1.484 122.700 121.223 -0.012 0.000 2.703 1082 L HA 0.353 4.692 4.340 -0.002 0.000 0.257 1082 L C -0.742 176.137 176.870 0.014 0.000 0.923 1082 L CA -0.766 54.078 54.840 0.006 0.000 0.936 1082 L CB 2.222 44.286 42.059 0.007 0.000 1.482 1082 L HN 0.886 nan 8.230 nan 0.000 0.432 1083 T N -2.927 111.643 114.554 0.027 0.000 2.927 1083 T HA 0.338 4.687 4.350 -0.002 0.000 0.286 1083 T C 1.100 175.823 174.700 0.038 0.000 1.040 1083 T CA 0.076 62.191 62.100 0.025 0.000 1.010 1083 T CB 1.737 70.616 68.868 0.019 0.000 1.177 1083 T HN 0.664 nan 8.240 nan 0.000 0.546 1084 S N -0.027 115.692 115.700 0.032 0.000 2.419 1084 S HA -0.103 4.366 4.470 -0.002 0.000 0.235 1084 S C 1.879 176.508 174.600 0.047 0.000 1.019 1084 S CA 1.116 59.338 58.200 0.036 0.000 0.982 1084 S CB -1.017 62.199 63.200 0.027 0.000 0.789 1084 S HN 0.562 nan 8.310 nan 0.000 0.490 1085 V N 2.431 122.374 119.914 0.049 0.000 2.970 1085 V HA -0.066 4.053 4.120 -0.002 0.000 0.260 1085 V C 1.738 177.891 176.094 0.098 0.000 1.100 1085 V CA 1.565 63.900 62.300 0.059 0.000 1.122 1085 V CB -0.607 31.242 31.823 0.044 0.000 0.721 1085 V HN 0.471 nan 8.190 nan 0.000 0.483 1086 D N -0.283 120.187 120.400 0.117 0.000 2.347 1086 D HA 0.028 4.667 4.640 -0.002 0.000 0.213 1086 D C 1.008 177.443 176.300 0.224 0.000 0.985 1086 D CA 0.272 54.393 54.000 0.202 0.000 0.879 1086 D CB 0.126 41.025 40.800 0.166 0.000 0.919 1086 D HN 0.332 nan 8.370 nan 0.000 0.526 1087 S N 0.714 116.492 115.700 0.130 0.000 2.481 1087 S HA 0.437 4.906 4.470 -0.002 0.000 0.282 1087 S C 0.302 174.936 174.600 0.057 0.000 1.243 1087 S CA -0.246 58.017 58.200 0.105 0.000 1.078 1087 S CB 0.885 64.122 63.200 0.062 0.000 0.916 1087 S HN 0.346 nan 8.310 nan 0.000 0.495 1088 A N 3.304 126.140 122.820 0.026 0.000 2.483 1088 A HA 0.615 4.934 4.320 -0.002 0.000 0.294 1088 A C -1.439 175.999 177.584 -0.243 0.000 1.077 1088 A CA -0.716 51.215 52.037 -0.175 0.000 0.633 1088 A CB 0.631 19.395 19.000 -0.392 0.000 1.318 1088 A HN 0.504 nan 8.150 nan 0.000 0.455 1089 V N 0.947 120.667 119.914 -0.324 0.000 2.394 1089 V HA 0.500 4.619 4.120 -0.002 0.000 0.282 1089 V C -1.266 174.531 176.094 -0.495 0.000 1.031 1089 V CA -0.100 62.011 62.300 -0.315 0.000 0.881 1089 V CB 0.705 32.362 31.823 -0.277 0.000 0.982 1089 V HN 0.647 nan 8.190 nan 0.000 0.451 1090 Y N 4.494 124.674 120.300 -0.200 0.000 2.341 1090 Y HA 0.655 5.203 4.550 -0.003 0.000 0.337 1090 Y C -0.254 175.555 175.900 -0.151 0.000 1.014 1090 Y CA -0.565 57.506 58.100 -0.048 0.000 1.111 1090 Y CB 1.440 39.941 38.460 0.069 0.000 1.194 1090 Y HN 0.495 nan 8.280 nan 0.000 0.462 1091 F N 2.038 122.116 119.950 0.214 0.000 2.492 1091 F HA 0.613 5.139 4.527 -0.002 0.000 0.327 1091 F C 0.002 175.694 175.800 -0.181 0.000 1.079 1091 F CA -1.189 56.861 58.000 0.083 0.000 0.967 1091 F CB 1.216 40.327 39.000 0.186 0.000 1.169 1091 F HN 0.504 nan 8.300 nan 0.000 0.472 1092 c N 1.054 119.471 118.600 -0.305 0.000 2.391 1092 c HA 0.991 5.560 4.570 -0.002 0.000 0.339 1092 c C -0.333 173.389 174.090 -0.613 0.000 1.205 1092 c CA -0.870 54.902 56.329 -0.928 0.000 1.937 1092 c CB 0.334 42.037 42.510 -1.345 0.000 2.341 1092 c HN 1.073 nan 8.230 nan 0.000 0.516 1093 A N 2.990 125.376 122.820 -0.723 0.000 2.465 1093 A HA 0.745 5.064 4.320 -0.002 0.000 0.292 1093 A C -0.597 176.710 177.584 -0.462 0.000 1.041 1093 A CA -0.467 51.057 52.037 -0.855 0.000 0.718 1093 A CB 0.948 18.878 19.000 -1.782 0.000 1.266 1093 A HN 0.990 nan 8.150 nan 0.000 0.403 1094 R N 1.065 121.411 120.500 -0.255 0.000 2.500 1094 R HA 0.694 5.033 4.340 -0.002 0.000 0.275 1094 R C -0.112 176.201 176.300 0.021 0.000 1.051 1094 R CA 0.410 56.465 56.100 -0.076 0.000 1.088 1094 R CB 1.040 31.313 30.300 -0.045 0.000 1.063 1094 R HN 0.978 nan 8.270 nan 0.000 0.511 1095 S N 0.619 116.369 115.700 0.083 0.000 2.564 1095 S HA 0.718 5.187 4.470 -0.002 0.000 0.274 1095 S C -0.078 174.612 174.600 0.150 0.000 1.124 1095 S CA -0.285 57.980 58.200 0.108 0.000 0.869 1095 S CB 2.293 65.547 63.200 0.091 0.000 1.105 1095 S HN 0.737 nan 8.310 nan 0.000 0.472 1096 G N 0.511 109.376 108.800 0.109 0.000 3.791 1096 G HA2 0.194 4.153 3.960 -0.002 0.000 0.176 1096 G HA3 0.194 4.153 3.960 -0.002 0.000 0.176 1096 G C 0.697 175.639 174.900 0.070 0.000 1.298 1096 G CA 0.371 45.536 45.100 0.108 0.000 0.928 1096 G HN 0.799 nan 8.290 nan 0.000 0.546 1097 L N 1.004 122.242 121.223 0.025 0.000 2.013 1097 L HA 0.288 4.627 4.340 -0.002 0.000 0.212 1097 L C 0.524 177.374 176.870 -0.033 0.000 1.073 1097 L CA 1.741 56.577 54.840 -0.007 0.000 0.753 1097 L CB -0.373 41.664 42.059 -0.038 0.000 0.890 1097 L HN 0.163 nan 8.230 nan 0.000 0.432 1098 L N 0.966 122.149 121.223 -0.067 0.000 2.345 1098 L HA 0.373 4.712 4.340 -0.002 0.000 0.274 1098 L C 0.184 177.000 176.870 -0.090 0.000 0.999 1098 L CA -0.537 54.240 54.840 -0.105 0.000 0.849 1098 L CB 1.180 43.140 42.059 -0.164 0.000 1.220 1098 L HN -0.021 nan 8.230 nan 0.000 0.422 1099 R N 4.265 124.725 120.500 -0.067 0.000 3.770 1099 R HA 0.063 4.402 4.340 -0.002 0.000 0.170 1099 R C -0.693 175.526 176.300 -0.134 0.000 1.795 1099 R CA 0.612 56.681 56.100 -0.052 0.000 1.228 1099 R CB -0.486 29.764 30.300 -0.084 0.000 1.290 1099 R HN 0.554 nan 8.270 nan 0.000 0.709 1100 M N 1.098 120.817 119.600 0.198 0.000 2.060 1100 M HA 0.092 4.571 4.480 -0.002 0.000 0.275 1100 M C -0.433 176.077 176.300 0.349 0.000 0.919 1100 M CA -0.498 54.903 55.300 0.167 0.000 0.970 1100 M CB 1.925 34.510 32.600 -0.025 0.000 1.670 1100 M HN 0.157 nan 8.290 nan 0.000 0.440 1101 D N 0.700 121.199 120.400 0.164 0.000 2.360 1101 D HA 0.043 4.682 4.640 -0.002 0.000 0.210 1101 D C -0.655 175.574 176.300 -0.118 0.000 1.047 1101 D CA 0.615 54.646 54.000 0.053 0.000 0.854 1101 D CB 0.114 40.845 40.800 -0.115 0.000 0.936 1101 D HN 0.327 nan 8.370 nan 0.000 0.514 1102 Y N -0.651 119.713 120.300 0.108 0.000 2.373 1102 Y HA 0.461 5.010 4.550 -0.002 0.000 0.336 1102 Y C -1.061 174.845 175.900 0.009 0.000 0.979 1102 Y CA -1.226 56.933 58.100 0.098 0.000 1.080 1102 Y CB 1.312 39.768 38.460 -0.007 0.000 1.190 1102 Y HN -0.211 nan 8.280 nan 0.000 0.446 1103 W N 1.314 122.675 121.300 0.102 0.000 2.761 1103 W HA 0.716 5.375 4.660 -0.002 0.000 0.340 1103 W C 0.345 176.908 176.519 0.072 0.000 1.072 1103 W CA -1.075 56.300 57.345 0.051 0.000 1.215 1103 W CB 1.783 31.236 29.460 -0.012 0.000 1.420 1103 W HN 0.678 nan 8.180 nan 0.000 0.519 1104 G N 1.112 110.078 108.800 0.277 0.000 2.547 1104 G HA2 0.264 4.223 3.960 -0.002 0.000 0.291 1104 G HA3 0.264 4.223 3.960 -0.002 0.000 0.291 1104 G C 0.512 175.612 174.900 0.333 0.000 1.211 1104 G CA -0.430 44.787 45.100 0.194 0.000 0.950 1104 G HN 0.514 nan 8.290 nan 0.000 0.504 1105 Q N -0.198 119.720 119.800 0.197 0.000 2.451 1105 Q HA 0.249 4.588 4.340 -0.002 0.000 0.206 1105 Q C 0.795 176.850 176.000 0.090 0.000 0.947 1105 Q CA 0.869 56.790 55.803 0.196 0.000 0.937 1105 Q CB -0.222 28.575 28.738 0.098 0.000 1.025 1105 Q HN 1.751 nan 8.270 nan 0.000 0.511 1106 G N 0.276 109.019 108.800 -0.095 0.000 2.692 1106 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.686 1106 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.686 1106 G C -0.938 173.795 174.900 -0.278 0.000 1.243 1106 G CA -0.264 44.459 45.100 -0.629 0.000 0.782 1106 G HN 0.199 nan 8.290 nan 0.000 0.625 1107 T N 0.913 115.336 114.554 -0.219 0.000 2.840 1107 T HA 0.596 4.945 4.350 -0.002 0.000 0.287 1107 T C 0.223 174.913 174.700 -0.017 0.000 0.991 1107 T CA 0.249 62.321 62.100 -0.047 0.000 0.964 1107 T CB 1.598 70.501 68.868 0.058 0.000 0.954 1107 T HN 1.171 nan 8.240 nan 0.000 0.438 1108 S N 3.082 118.770 115.700 -0.019 0.000 2.439 1108 S HA 0.464 4.933 4.470 -0.002 0.000 0.282 1108 S C -0.145 174.491 174.600 0.061 0.000 1.170 1108 S CA -0.538 57.666 58.200 0.006 0.000 1.054 1108 S CB -0.014 63.179 63.200 -0.012 0.000 0.956 1108 S HN 0.488 nan 8.310 nan 0.000 0.490 1109 V N 6.064 126.054 119.914 0.126 0.000 2.384 1109 V HA 0.496 4.615 4.120 -0.002 0.000 0.287 1109 V C 0.322 176.478 176.094 0.104 0.000 1.020 1109 V CA -0.693 61.684 62.300 0.129 0.000 0.850 1109 V CB 1.503 33.445 31.823 0.198 0.000 0.987 1109 V HN 0.981 nan 8.190 nan 0.000 0.436 1110 T N 2.131 116.723 114.554 0.062 0.000 2.807 1110 T HA 0.723 5.072 4.350 -0.002 0.000 0.279 1110 T C -0.668 174.057 174.700 0.041 0.000 0.993 1110 T CA -0.715 61.415 62.100 0.049 0.000 0.970 1110 T CB 1.616 70.504 68.868 0.033 0.000 0.950 1110 T HN 0.222 nan 8.240 nan 0.000 0.441 1111 V N 4.135 124.074 119.914 0.042 0.000 2.370 1111 V HA 0.471 4.590 4.120 -0.002 0.000 0.279 1111 V C 1.040 177.149 176.094 0.024 0.000 1.029 1111 V CA -0.720 61.599 62.300 0.032 0.000 0.870 1111 V CB 0.966 32.810 31.823 0.036 0.000 0.984 1111 V HN 1.208 nan 8.190 nan 0.000 0.451 1112 S N 3.943 119.654 115.700 0.017 0.000 2.626 1112 S HA 0.849 5.318 4.470 -0.002 0.000 0.257 1112 S C 0.195 174.803 174.600 0.013 0.000 1.288 1112 S CA 0.279 58.487 58.200 0.014 0.000 0.980 1112 S CB 1.190 64.396 63.200 0.010 0.000 0.975 1112 S HN 1.642 nan 8.310 nan 0.000 0.577 1113 S N 0.000 115.707 115.700 0.011 0.000 2.498 1113 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 1113 S CA 0.000 nan 58.200 nan 0.000 1.107 1113 S CB 0.000 nan 63.200 nan 0.000 0.593 1113 S HN 0.000 nan 8.310 nan 0.000 0.517