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 2pgc_1_E DATA FIRST_RESID 2 DATA SEQUENCE SNINYVILTV ASVDFSYRET XARLXSSYSK DLIDNAGAKG TRFGSIGTGD DATA SEQUENCE HAGSLIFIQF YDDLTGYQKA LEIQSKSSVF KEIXDSGKAN IYLRNISTSL DATA SEQUENCE PTKFEQSYEH PKYIVLTRAE AAXSDKDKFL NCINDTASCF KDNGALTLRF DATA SEQUENCE GNLLTGSNVG NYLLGVGYPS XEAIEKTYDE LLAHSSYKEL XTFAKVNXRN DATA SEQUENCE IIKIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.221 58.200 0.034 0.000 1.107 2 S CB 0.000 63.227 63.200 0.044 0.000 0.593 3 N N 1.966 120.663 118.700 -0.004 0.000 2.457 3 N HA 0.134 4.874 4.740 -0.000 0.000 0.180 3 N C 0.343 175.820 175.510 -0.055 0.000 1.050 3 N CA 0.181 53.221 53.050 -0.018 0.000 0.906 3 N CB -0.686 37.795 38.487 -0.010 0.000 0.968 3 N HN 0.589 nan 8.380 nan 0.000 0.445 4 I N 1.629 122.146 120.570 -0.090 0.000 2.634 4 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 4 I C 0.466 176.396 176.117 -0.310 0.000 1.124 4 I CA -0.183 60.991 61.300 -0.211 0.000 1.417 4 I CB 0.242 38.088 38.000 -0.255 0.000 1.396 4 I HN -0.004 nan 8.210 nan 0.000 0.571 5 N N 3.766 122.231 118.700 -0.392 0.000 2.815 5 N HA 0.576 5.316 4.740 -0.000 0.000 0.315 5 N C -1.296 173.784 175.510 -0.717 0.000 1.320 5 N CA -0.726 52.112 53.050 -0.353 0.000 0.846 5 N CB 0.941 39.365 38.487 -0.105 0.000 1.344 5 N HN 0.348 nan 8.380 nan 0.000 0.593 6 Y N -1.250 119.096 120.300 0.076 0.000 2.581 6 Y HA 0.627 5.177 4.550 -0.000 0.000 0.345 6 Y C -0.641 175.306 175.900 0.078 0.000 1.036 6 Y CA -0.927 57.206 58.100 0.055 0.000 1.042 6 Y CB 1.773 40.263 38.460 0.050 0.000 1.289 6 Y HN -0.011 nan 8.280 nan 0.000 0.471 7 V N 3.496 123.505 119.914 0.158 0.000 2.623 7 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 7 V C -0.979 175.058 176.094 -0.095 0.000 1.054 7 V CA -0.693 61.611 62.300 0.006 0.000 0.882 7 V CB 1.624 33.458 31.823 0.019 0.000 1.002 7 V HN 0.480 nan 8.190 nan 0.000 0.424 8 I N 5.823 126.276 120.570 -0.195 0.000 2.377 8 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 8 I C -0.589 175.391 176.117 -0.229 0.000 0.987 8 I CA -0.276 60.882 61.300 -0.237 0.000 1.185 8 I CB 1.541 39.353 38.000 -0.315 0.000 1.341 8 I HN 0.356 nan 8.210 nan 0.000 0.455 9 L N 5.882 127.007 121.223 -0.163 0.000 2.349 9 L HA 0.663 5.003 4.340 -0.000 0.000 0.278 9 L C -0.192 176.636 176.870 -0.071 0.000 0.996 9 L CA -0.121 54.642 54.840 -0.128 0.000 0.825 9 L CB 1.871 43.862 42.059 -0.113 0.000 1.243 9 L HN 0.521 nan 8.230 nan 0.000 0.412 10 T N 2.218 116.770 114.554 -0.004 0.000 2.841 10 T HA 0.744 5.094 4.350 -0.000 0.000 0.283 10 T C -0.613 174.074 174.700 -0.021 0.000 1.000 10 T CA -0.547 61.565 62.100 0.020 0.000 0.977 10 T CB 2.054 71.008 68.868 0.145 0.000 0.979 10 T HN 0.179 nan 8.240 nan 0.000 0.446 11 V N 2.081 121.892 119.914 -0.172 0.000 2.540 11 V HA 0.875 4.995 4.120 -0.000 0.000 0.302 11 V C -0.262 175.575 176.094 -0.430 0.000 1.035 11 V CA -0.783 61.332 62.300 -0.307 0.000 0.873 11 V CB 1.504 33.021 31.823 -0.510 0.000 0.992 11 V HN 1.120 nan 8.190 nan 0.000 0.428 12 A N 3.118 125.836 122.820 -0.170 0.000 2.414 12 A HA 0.862 5.182 4.320 -0.000 0.000 0.306 12 A C -0.121 177.592 177.584 0.214 0.000 1.054 12 A CA -0.496 51.546 52.037 0.008 0.000 0.724 12 A CB 1.887 20.930 19.000 0.072 0.000 1.267 12 A HN 1.049 nan 8.150 nan 0.000 0.418 13 S N 0.596 116.523 115.700 0.377 0.000 2.537 13 S HA 0.681 5.151 4.470 -0.000 0.000 0.275 13 S C -0.391 174.323 174.600 0.189 0.000 1.272 13 S CA -0.457 57.920 58.200 0.295 0.000 1.050 13 S CB 0.966 64.313 63.200 0.245 0.000 0.961 13 S HN 1.101 nan 8.310 nan 0.000 0.496 14 V N 2.403 122.419 119.914 0.169 0.000 2.686 14 V HA 0.326 4.446 4.120 -0.000 0.000 0.306 14 V C -0.649 175.539 176.094 0.156 0.000 1.065 14 V CA -1.036 61.359 62.300 0.160 0.000 0.894 14 V CB 1.921 33.852 31.823 0.180 0.000 1.004 14 V HN 0.911 nan 8.190 nan 0.000 0.424 15 D N 2.008 122.493 120.400 0.141 0.000 2.525 15 D HA -0.012 4.628 4.640 -0.000 0.000 0.235 15 D C 0.749 177.163 176.300 0.189 0.000 1.137 15 D CA 0.391 54.481 54.000 0.150 0.000 0.868 15 D CB 0.757 41.618 40.800 0.102 0.000 1.180 15 D HN 0.544 nan 8.370 nan 0.000 0.465 16 F N 2.408 122.408 119.950 0.082 0.000 2.161 16 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 16 F C 2.448 178.299 175.800 0.086 0.000 1.089 16 F CA 1.904 59.949 58.000 0.076 0.000 1.282 16 F CB -0.036 38.996 39.000 0.052 0.000 1.010 16 F HN 0.381 nan 8.300 nan 0.000 0.485 17 S N -1.133 114.679 115.700 0.187 0.000 2.399 17 S HA -0.289 4.181 4.470 -0.000 0.000 0.231 17 S C 1.866 176.504 174.600 0.064 0.000 1.022 17 S CA 1.138 59.407 58.200 0.115 0.000 0.983 17 S CB -1.326 61.967 63.200 0.155 0.000 0.803 17 S HN 0.554 nan 8.310 nan 0.000 0.480 18 Y N 2.455 122.719 120.300 -0.060 0.000 2.546 18 Y HA 0.305 4.855 4.550 -0.000 0.000 0.287 18 Y C 2.231 178.082 175.900 -0.082 0.000 1.158 18 Y CA -0.525 57.541 58.100 -0.057 0.000 1.307 18 Y CB -0.253 38.189 38.460 -0.031 0.000 1.036 18 Y HN 0.136 nan 8.280 nan 0.000 0.532 19 R N 0.184 120.590 120.500 -0.157 0.000 2.096 19 R HA -0.243 4.097 4.340 -0.000 0.000 0.240 19 R C 2.115 178.299 176.300 -0.192 0.000 1.139 19 R CA 2.033 58.010 56.100 -0.204 0.000 0.952 19 R CB -0.293 29.777 30.300 -0.383 0.000 0.854 19 R HN 0.461 nan 8.270 nan 0.000 0.436 20 E N 0.010 120.083 120.200 -0.213 0.000 2.072 20 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 20 E C 0.248 176.735 176.600 -0.188 0.000 0.982 20 E CA 0.732 57.041 56.400 -0.152 0.000 0.803 20 E CB 0.171 29.800 29.700 -0.119 0.000 0.755 20 E HN 0.188 nan 8.360 nan 0.000 0.453 24 R N 0.663 121.081 120.500 -0.136 0.000 2.066 24 R HA 0.447 4.787 4.340 -0.000 0.000 0.232 24 R C 1.393 177.614 176.300 -0.132 0.000 1.131 24 R CA 1.481 57.514 56.100 -0.111 0.000 0.955 24 R CB -1.484 28.757 30.300 -0.098 0.000 0.851 24 R HN 0.579 nan 8.270 nan 0.000 0.432 28 S N 1.049 116.740 115.700 -0.014 0.000 2.348 28 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 28 S C 1.618 176.242 174.600 0.039 0.000 1.033 28 S CA 1.610 59.816 58.200 0.010 0.000 1.010 28 S CB -0.847 62.359 63.200 0.010 0.000 0.891 28 S HN 0.614 nan 8.310 nan 0.000 0.442 29 Y N 2.032 122.290 120.300 -0.071 0.000 2.256 29 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 29 Y C 2.553 178.460 175.900 0.011 0.000 1.155 29 Y CA 1.735 59.807 58.100 -0.047 0.000 1.203 29 Y CB -0.634 37.762 38.460 -0.107 0.000 0.980 29 Y HN 0.315 nan 8.280 nan 0.000 0.530 30 S N -0.023 115.714 115.700 0.060 0.000 2.356 30 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 30 S C 2.353 176.952 174.600 -0.001 0.000 1.032 30 S CA 1.765 60.019 58.200 0.090 0.000 1.005 30 S CB -0.620 62.681 63.200 0.168 0.000 0.867 30 S HN 0.612 nan 8.310 nan 0.000 0.449 31 K N 1.615 122.012 120.400 -0.006 0.000 2.020 31 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 31 K C 1.718 178.289 176.600 -0.048 0.000 1.050 31 K CA 2.106 58.385 56.287 -0.014 0.000 0.929 31 K CB -1.551 30.945 32.500 -0.007 0.000 0.714 31 K HN 0.400 nan 8.250 nan 0.000 0.443 32 D N 0.339 120.680 120.400 -0.098 0.000 2.123 32 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 32 D C 1.906 178.114 176.300 -0.152 0.000 0.992 32 D CA 1.324 55.243 54.000 -0.135 0.000 0.833 32 D CB -0.118 40.568 40.800 -0.190 0.000 0.954 32 D HN 0.470 nan 8.370 nan 0.000 0.455 33 L N -0.037 121.062 121.223 -0.207 0.000 2.056 33 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 33 L C 2.697 179.570 176.870 0.004 0.000 1.078 33 L CA 0.584 55.363 54.840 -0.101 0.000 0.749 33 L CB -0.262 41.759 42.059 -0.065 0.000 0.901 33 L HN 0.079 nan 8.230 nan 0.000 0.433 34 I N -0.049 120.520 120.570 -0.002 0.000 2.179 34 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 34 I C 1.986 178.115 176.117 0.020 0.000 1.088 34 I CA 1.324 62.637 61.300 0.021 0.000 1.357 34 I CB -0.350 37.664 38.000 0.024 0.000 1.051 34 I HN 0.289 nan 8.210 nan 0.000 0.409 35 D N 0.561 120.961 120.400 0.001 0.000 2.137 35 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 35 D C 1.660 177.960 176.300 -0.001 0.000 0.970 35 D CA 1.097 55.097 54.000 -0.001 0.000 0.837 35 D CB -0.239 40.556 40.800 -0.009 0.000 0.981 35 D HN 0.325 nan 8.370 nan 0.000 0.475 36 N N -0.447 118.246 118.700 -0.011 0.000 2.332 36 N HA 0.167 4.907 4.740 -0.000 0.000 0.190 36 N C 1.133 176.640 175.510 -0.005 0.000 1.117 36 N CA 0.507 53.548 53.050 -0.015 0.000 0.883 36 N CB 0.323 38.789 38.487 -0.035 0.000 1.089 36 N HN 0.054 nan 8.380 nan 0.000 0.480 37 A N -0.038 122.793 122.820 0.017 0.000 2.220 37 A HA 0.537 4.857 4.320 -0.000 0.000 0.211 37 A C 1.419 179.083 177.584 0.134 0.000 1.176 37 A CA 0.625 52.693 52.037 0.052 0.000 0.834 37 A CB -0.219 18.827 19.000 0.075 0.000 0.868 37 A HN 0.239 nan 8.150 nan 0.000 0.488 38 G N -1.192 107.682 108.800 0.123 0.000 2.143 38 G HA2 0.076 4.036 3.960 -0.000 0.000 0.248 38 G HA3 0.076 4.036 3.960 -0.000 0.000 0.248 38 G C 0.460 175.482 174.900 0.203 0.000 0.991 38 G CA 0.333 45.519 45.100 0.142 0.000 0.689 38 G HN 1.601 nan 8.290 nan 0.000 0.522 39 A N -0.053 122.889 122.820 0.203 0.000 2.511 39 A HA 0.536 4.856 4.320 -0.000 0.000 0.242 39 A C 1.089 178.656 177.584 -0.028 0.000 1.069 39 A CA 0.459 52.474 52.037 -0.036 0.000 0.763 39 A CB 0.330 19.242 19.000 -0.147 0.000 1.001 39 A HN 0.217 nan 8.150 nan 0.000 0.498 40 K N 1.727 122.095 120.400 -0.054 0.000 2.994 40 K HA 0.354 4.674 4.320 -0.000 0.000 0.231 40 K C 0.483 177.127 176.600 0.074 0.000 1.174 40 K CA 0.800 57.103 56.287 0.026 0.000 1.221 40 K CB -0.568 31.951 32.500 0.033 0.000 1.166 40 K HN 1.423 nan 8.250 nan 0.000 0.453 41 G N 0.639 109.489 108.800 0.084 0.000 2.525 41 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.685 41 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.685 41 G C -0.552 174.441 174.900 0.156 0.000 1.285 41 G CA -0.578 44.631 45.100 0.183 0.000 0.849 41 G HN 0.197 nan 8.290 nan 0.000 0.653 42 T N -1.342 113.273 114.554 0.102 0.000 2.883 42 T HA 0.891 5.241 4.350 -0.000 0.000 0.296 42 T C -0.477 174.249 174.700 0.043 0.000 1.117 42 T CA -0.923 61.116 62.100 -0.101 0.000 1.006 42 T CB 2.275 71.092 68.868 -0.086 0.000 1.191 42 T HN 0.971 nan 8.240 nan 0.000 0.508 43 R N 0.621 121.082 120.500 -0.066 0.000 2.621 43 R HA 0.648 4.988 4.340 -0.000 0.000 0.284 43 R C -1.988 174.483 176.300 0.286 0.000 0.998 43 R CA -0.772 55.402 56.100 0.124 0.000 0.895 43 R CB 2.248 32.612 30.300 0.108 0.000 1.195 43 R HN 0.661 nan 8.270 nan 0.000 0.450 44 F N 0.710 120.764 119.950 0.173 0.000 2.547 44 F HA 0.736 5.263 4.527 -0.000 0.000 0.316 44 F C -0.592 175.274 175.800 0.110 0.000 1.121 44 F CA -0.410 57.722 58.000 0.220 0.000 0.911 44 F CB 2.237 41.364 39.000 0.213 0.000 1.179 44 F HN 0.678 nan 8.300 nan 0.000 0.443 45 G N 1.946 110.417 108.800 -0.547 0.000 2.600 45 G HA2 0.503 4.463 3.960 -0.000 0.000 0.293 45 G HA3 0.503 4.463 3.960 -0.000 0.000 0.293 45 G C -1.826 172.805 174.900 -0.447 0.000 1.408 45 G CA -0.564 44.275 45.100 -0.436 0.000 0.782 45 G HN 0.909 nan 8.290 nan 0.000 0.482 46 S N -0.763 114.793 115.700 -0.239 0.000 2.525 46 S HA 0.666 5.136 4.470 -0.000 0.000 0.290 46 S C -0.043 174.548 174.600 -0.014 0.000 1.152 46 S CA -0.697 57.432 58.200 -0.119 0.000 1.072 46 S CB 1.356 64.522 63.200 -0.057 0.000 1.027 46 S HN 0.576 nan 8.310 nan 0.000 0.500 47 I N 3.269 123.853 120.570 0.024 0.000 2.421 47 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 47 I C 1.535 177.701 176.117 0.081 0.000 1.089 47 I CA -0.322 61.017 61.300 0.066 0.000 1.354 47 I CB 0.490 38.547 38.000 0.095 0.000 1.413 47 I HN 1.041 nan 8.210 nan 0.000 0.513 48 G N 4.648 113.495 108.800 0.078 0.000 2.623 48 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.214 48 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.214 48 G C 0.637 175.567 174.900 0.051 0.000 1.138 48 G CA 0.612 45.753 45.100 0.068 0.000 0.794 48 G HN 0.602 nan 8.290 nan 0.000 0.535 49 T N -3.918 110.668 114.554 0.054 0.000 2.864 49 T HA 0.676 5.026 4.350 -0.000 0.000 0.289 49 T C 0.391 175.129 174.700 0.063 0.000 1.082 49 T CA 0.220 62.344 62.100 0.040 0.000 1.009 49 T CB 2.051 70.928 68.868 0.015 0.000 1.234 49 T HN 1.569 nan 8.240 nan 0.000 0.526 50 G N 0.613 109.439 108.800 0.043 0.000 2.693 50 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.226 50 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.226 50 G C 0.082 174.997 174.900 0.024 0.000 1.354 50 G CA 0.227 45.355 45.100 0.048 0.000 0.873 50 G HN 0.812 nan 8.290 nan 0.000 0.562 51 D N -0.046 120.339 120.400 -0.024 0.000 2.269 51 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 51 D C 1.392 177.554 176.300 -0.230 0.000 0.963 51 D CA 1.226 55.136 54.000 -0.150 0.000 0.864 51 D CB -0.106 40.545 40.800 -0.248 0.000 0.936 51 D HN 0.559 nan 8.370 nan 0.000 0.505 52 H N 0.302 119.419 119.070 0.079 0.000 2.519 52 H HA 0.381 4.937 4.556 -0.000 0.000 0.289 52 H C 0.516 175.904 175.328 0.100 0.000 1.040 52 H CA -0.294 55.827 56.048 0.121 0.000 1.165 52 H CB 0.076 29.943 29.762 0.175 0.000 1.462 52 H HN -0.030 nan 8.280 nan 0.000 0.555 53 A N 0.690 123.591 122.820 0.134 0.000 2.566 53 A HA 0.302 4.622 4.320 -0.000 0.000 0.245 53 A C 1.591 179.243 177.584 0.114 0.000 1.056 53 A CA 1.044 53.143 52.037 0.105 0.000 0.757 53 A CB -0.363 18.674 19.000 0.061 0.000 0.979 53 A HN 0.648 nan 8.150 nan 0.000 0.508 54 G N 1.952 110.824 108.800 0.120 0.000 2.217 54 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 54 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 54 G C 0.601 175.591 174.900 0.150 0.000 0.990 54 G CA 0.401 45.581 45.100 0.134 0.000 0.627 54 G HN 1.204 nan 8.290 nan 0.000 0.522 55 S N 0.437 116.244 115.700 0.179 0.000 2.593 55 S HA 0.643 5.113 4.470 -0.000 0.000 0.269 55 S C 0.627 175.283 174.600 0.093 0.000 1.334 55 S CA -0.198 58.120 58.200 0.196 0.000 1.015 55 S CB 0.949 64.331 63.200 0.303 0.000 0.912 55 S HN 0.457 nan 8.310 nan 0.000 0.541 56 L N 2.170 123.434 121.223 0.068 0.000 2.344 56 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 56 L C -0.207 176.669 176.870 0.010 0.000 1.035 56 L CA -0.531 54.290 54.840 -0.032 0.000 0.807 56 L CB 0.998 43.056 42.059 -0.001 0.000 1.237 56 L HN 0.546 nan 8.230 nan 0.000 0.442 57 I N 0.987 121.540 120.570 -0.027 0.000 2.647 57 I HA 0.486 4.656 4.170 -0.000 0.000 0.295 57 I C -1.745 174.534 176.117 0.270 0.000 1.078 57 I CA -0.524 60.818 61.300 0.069 0.000 1.048 57 I CB 2.477 40.478 38.000 0.001 0.000 1.239 57 I HN 0.410 nan 8.210 nan 0.000 0.421 58 F N 8.135 128.152 119.950 0.113 0.000 2.507 58 F HA 0.663 5.190 4.527 -0.000 0.000 0.325 58 F C -1.243 174.562 175.800 0.010 0.000 1.116 58 F CA -1.036 57.063 58.000 0.165 0.000 0.930 58 F CB 1.357 40.469 39.000 0.186 0.000 1.146 58 F HN 0.155 nan 8.300 nan 0.000 0.447 59 I N 5.703 125.956 120.570 -0.528 0.000 2.436 59 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 59 I C -1.058 174.403 176.117 -1.093 0.000 1.010 59 I CA -0.669 60.222 61.300 -0.682 0.000 1.098 59 I CB 1.982 39.675 38.000 -0.512 0.000 1.266 59 I HN 0.504 nan 8.210 nan 0.000 0.434 60 Q N 5.331 124.556 119.800 -0.959 0.000 2.353 60 Q HA 0.592 4.932 4.340 -0.000 0.000 0.268 60 Q C -1.565 173.902 176.000 -0.888 0.000 1.045 60 Q CA -0.660 54.626 55.803 -0.862 0.000 0.811 60 Q CB 2.770 31.261 28.738 -0.412 0.000 1.305 60 Q HN 0.394 nan 8.270 nan 0.000 0.447 61 F N 1.807 121.445 119.950 -0.521 0.000 2.427 61 F HA 0.485 5.012 4.527 -0.000 0.000 0.346 61 F C -0.735 174.694 175.800 -0.620 0.000 1.120 61 F CA -0.690 57.074 58.000 -0.393 0.000 1.033 61 F CB 0.800 39.664 39.000 -0.227 0.000 1.126 61 F HN 0.404 nan 8.300 nan 0.000 0.462 62 Y N 0.984 121.410 120.300 0.211 0.000 2.512 62 Y HA 0.304 4.854 4.550 0.000 0.000 0.348 62 Y C 0.609 176.623 175.900 0.190 0.000 0.990 62 Y CA -1.144 57.063 58.100 0.178 0.000 1.033 62 Y CB 1.418 39.977 38.460 0.166 0.000 1.259 62 Y HN 0.449 nan 8.280 nan 0.000 0.461 63 D N 0.247 120.828 120.400 0.302 0.000 2.234 63 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 63 D C -0.441 176.037 176.300 0.297 0.000 0.962 63 D CA 1.617 55.746 54.000 0.215 0.000 0.855 63 D CB 0.349 41.234 40.800 0.143 0.000 0.951 63 D HN 0.468 nan 8.370 nan 0.000 0.500 64 D N -1.353 119.246 120.400 0.331 0.000 2.661 64 D HA 0.200 4.840 4.640 -0.000 0.000 0.228 64 D C 1.012 177.373 176.300 0.103 0.000 1.183 64 D CA -0.557 53.598 54.000 0.259 0.000 0.844 64 D CB 1.909 42.791 40.800 0.137 0.000 1.555 64 D HN -0.190 nan 8.370 nan 0.000 0.453 65 L N 0.483 121.629 121.223 -0.129 0.000 2.275 65 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 65 L C 2.014 178.803 176.870 -0.134 0.000 1.119 65 L CA 1.034 55.740 54.840 -0.222 0.000 0.790 65 L CB -0.397 41.454 42.059 -0.346 0.000 0.919 65 L HN 0.410 nan 8.230 nan 0.000 0.443 66 T N -0.322 114.177 114.554 -0.091 0.000 2.759 66 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 66 T C 1.964 176.583 174.700 -0.135 0.000 1.042 66 T CA 1.261 63.306 62.100 -0.091 0.000 1.140 66 T CB -0.618 68.223 68.868 -0.046 0.000 0.864 66 T HN 0.558 nan 8.240 nan 0.000 0.455 67 G N 0.539 109.266 108.800 -0.122 0.000 2.529 67 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 67 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 67 G C 1.379 175.900 174.900 -0.632 0.000 1.177 67 G CA 1.142 46.108 45.100 -0.222 0.000 0.773 67 G HN 0.544 nan 8.290 nan 0.000 0.573 68 Y N 1.073 120.813 120.300 -0.933 0.000 2.293 68 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 68 Y C 2.894 178.550 175.900 -0.406 0.000 1.137 68 Y CA 1.992 59.576 58.100 -0.861 0.000 1.202 68 Y CB -0.375 37.750 38.460 -0.558 0.000 0.990 68 Y HN 0.372 nan 8.280 nan 0.000 0.537 69 Q N 0.319 119.885 119.800 -0.389 0.000 2.124 69 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 69 Q C 2.380 178.201 176.000 -0.299 0.000 0.977 69 Q CA 2.348 57.943 55.803 -0.346 0.000 0.850 69 Q CB -0.124 28.492 28.738 -0.202 0.000 0.901 69 Q HN 0.508 nan 8.270 nan 0.000 0.429 70 K N 0.119 120.370 120.400 -0.248 0.000 2.097 70 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 70 K C 1.973 178.456 176.600 -0.194 0.000 1.050 70 K CA 1.218 57.399 56.287 -0.176 0.000 0.938 70 K CB -1.124 31.309 32.500 -0.112 0.000 0.718 70 K HN 0.459 nan 8.250 nan 0.000 0.442 71 A N 1.211 123.878 122.820 -0.255 0.000 1.883 71 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 71 A C 2.457 179.888 177.584 -0.254 0.000 1.186 71 A CA 1.595 53.514 52.037 -0.195 0.000 0.624 71 A CB -0.442 18.482 19.000 -0.126 0.000 0.822 71 A HN 0.449 nan 8.150 nan 0.000 0.444 72 L N -0.851 120.120 121.223 -0.420 0.000 2.079 72 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 72 L C 3.134 179.859 176.870 -0.241 0.000 1.081 72 L CA 1.725 56.340 54.840 -0.375 0.000 0.752 72 L CB -0.908 40.890 42.059 -0.435 0.000 0.896 72 L HN 0.644 nan 8.230 nan 0.000 0.433 73 E N 0.422 120.501 120.200 -0.201 0.000 2.150 73 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 73 E C 1.909 178.442 176.600 -0.112 0.000 0.985 73 E CA 1.322 57.640 56.400 -0.136 0.000 0.814 73 E CB -0.495 29.136 29.700 -0.115 0.000 0.752 73 E HN 0.314 nan 8.360 nan 0.000 0.466 74 I N 1.423 121.921 120.570 -0.120 0.000 2.252 74 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 74 I C 2.592 178.664 176.117 -0.074 0.000 1.102 74 I CA 1.202 62.445 61.300 -0.094 0.000 1.385 74 I CB -1.319 36.608 38.000 -0.123 0.000 1.064 74 I HN 0.395 nan 8.210 nan 0.000 0.414 75 Q N 0.710 120.426 119.800 -0.140 0.000 2.014 75 Q HA -0.237 4.103 4.340 -0.000 0.000 0.207 75 Q C 2.402 178.301 176.000 -0.168 0.000 0.993 75 Q CA 2.773 58.394 55.803 -0.303 0.000 0.850 75 Q CB -0.288 28.049 28.738 -0.668 0.000 0.916 75 Q HN 0.642 nan 8.270 nan 0.000 0.417 76 S N 0.757 116.384 115.700 -0.121 0.000 2.402 76 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 76 S C 1.586 176.202 174.600 0.027 0.000 1.030 76 S CA 1.523 59.712 58.200 -0.019 0.000 1.003 76 S CB -0.223 62.955 63.200 -0.036 0.000 0.813 76 S HN 0.276 nan 8.310 nan 0.000 0.477 77 K N 0.926 121.333 120.400 0.011 0.000 2.361 77 K HA 0.252 4.572 4.320 -0.000 0.000 0.196 77 K C 0.712 177.350 176.600 0.063 0.000 1.039 77 K CA 0.212 56.515 56.287 0.027 0.000 1.001 77 K CB 0.104 32.606 32.500 0.003 0.000 0.795 77 K HN 0.238 nan 8.250 nan 0.000 0.495 78 S N 0.642 116.405 115.700 0.106 0.000 2.499 78 S HA 0.087 4.557 4.470 -0.000 0.000 0.275 78 S C 0.855 175.562 174.600 0.178 0.000 1.257 78 S CA -0.622 57.674 58.200 0.160 0.000 1.050 78 S CB 0.892 64.254 63.200 0.271 0.000 0.937 78 S HN 0.174 nan 8.310 nan 0.000 0.490 79 S N 4.254 120.025 115.700 0.117 0.000 2.368 79 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 79 S C 2.038 176.688 174.600 0.084 0.000 1.029 79 S CA 1.134 59.384 58.200 0.084 0.000 0.988 79 S CB -0.456 62.775 63.200 0.052 0.000 0.838 79 S HN 0.647 nan 8.310 nan 0.000 0.462 80 V N 1.694 121.671 119.914 0.105 0.000 2.250 80 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 80 V C 1.968 178.096 176.094 0.057 0.000 1.060 80 V CA 2.234 64.584 62.300 0.083 0.000 1.030 80 V CB -0.850 31.051 31.823 0.131 0.000 0.643 80 V HN 0.492 nan 8.190 nan 0.000 0.445 81 F N 1.304 121.229 119.950 -0.041 0.000 2.134 81 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 81 F C 2.553 178.302 175.800 -0.085 0.000 1.097 81 F CA 2.333 60.243 58.000 -0.150 0.000 1.264 81 F CB -0.378 38.544 39.000 -0.129 0.000 1.001 81 F HN 0.067 nan 8.300 nan 0.000 0.479 82 K N 0.615 121.022 120.400 0.011 0.000 2.044 82 K HA -0.309 4.011 4.320 -0.000 0.000 0.210 82 K C 2.174 178.685 176.600 -0.148 0.000 1.049 82 K CA 2.113 58.355 56.287 -0.074 0.000 0.927 82 K CB -0.638 31.883 32.500 0.035 0.000 0.713 82 K HN 0.512 nan 8.250 nan 0.000 0.443 83 E N 0.603 120.750 120.200 -0.088 0.000 2.085 83 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 83 E C 0.841 177.384 176.600 -0.095 0.000 0.994 83 E CA 0.748 57.109 56.400 -0.065 0.000 0.801 83 E CB -0.085 29.608 29.700 -0.012 0.000 0.743 83 E HN 0.345 nan 8.360 nan 0.000 0.453 87 S N 0.411 115.999 115.700 -0.187 0.000 2.423 87 S HA 0.147 4.617 4.470 -0.000 0.000 0.231 87 S C 2.023 176.474 174.600 -0.248 0.000 1.014 87 S CA 1.603 59.642 58.200 -0.267 0.000 0.965 87 S CB -0.294 62.609 63.200 -0.495 0.000 0.785 87 S HN 0.586 nan 8.310 nan 0.000 0.495 88 G N 1.410 110.094 108.800 -0.194 0.000 2.166 88 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 88 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 88 G C 0.681 175.485 174.900 -0.159 0.000 0.986 88 G CA 0.737 45.751 45.100 -0.144 0.000 0.683 88 G HN 0.595 nan 8.290 nan 0.000 0.527 89 K N -0.445 119.804 120.400 -0.251 0.000 2.355 89 K HA 0.532 4.852 4.320 -0.000 0.000 0.198 89 K C 0.862 177.412 176.600 -0.083 0.000 1.039 89 K CA 0.710 56.849 56.287 -0.246 0.000 1.075 89 K CB 1.069 33.194 32.500 -0.625 0.000 0.870 89 K HN 0.623 nan 8.250 nan 0.000 0.540 90 A N 1.919 124.702 122.820 -0.062 0.000 2.356 90 A HA 0.378 4.698 4.320 -0.000 0.000 0.310 90 A C -1.210 176.382 177.584 0.013 0.000 1.075 90 A CA -0.708 51.343 52.037 0.024 0.000 0.746 90 A CB 0.703 19.724 19.000 0.035 0.000 1.221 90 A HN 0.202 nan 8.150 nan 0.000 0.443 91 N N 3.669 122.413 118.700 0.073 0.000 2.576 91 N HA 0.310 5.050 4.740 -0.000 0.000 0.269 91 N C -1.146 174.456 175.510 0.153 0.000 1.058 91 N CA -0.426 52.683 53.050 0.098 0.000 0.860 91 N CB 0.633 39.188 38.487 0.112 0.000 1.249 91 N HN 0.635 nan 8.380 nan 0.000 0.525 92 I N 4.660 125.284 120.570 0.090 0.000 2.581 92 I HA -0.074 4.096 4.170 -0.000 0.000 0.285 92 I C 0.542 176.724 176.117 0.108 0.000 1.129 92 I CA 0.156 61.489 61.300 0.054 0.000 1.397 92 I CB 0.212 38.246 38.000 0.056 0.000 1.399 92 I HN 0.678 nan 8.210 nan 0.000 0.537 93 Y N 5.779 126.115 120.300 0.060 0.000 2.527 93 Y HA 0.632 5.182 4.550 -0.000 0.000 0.247 93 Y C -0.535 175.395 175.900 0.051 0.000 1.138 93 Y CA -0.706 57.428 58.100 0.057 0.000 1.228 93 Y CB 0.513 39.013 38.460 0.067 0.000 1.252 93 Y HN 0.389 nan 8.280 nan 0.000 0.531 94 L N 1.652 122.750 121.223 -0.209 0.000 2.565 94 L HA 0.600 4.940 4.340 -0.000 0.000 0.261 94 L C -1.459 175.338 176.870 -0.121 0.000 0.932 94 L CA -1.208 53.554 54.840 -0.130 0.000 0.878 94 L CB 2.236 44.179 42.059 -0.192 0.000 1.333 94 L HN 0.253 nan 8.230 nan 0.000 0.409 95 R N 3.815 124.286 120.500 -0.048 0.000 2.564 95 R HA 0.650 4.990 4.340 -0.000 0.000 0.284 95 R C -1.696 174.577 176.300 -0.045 0.000 1.031 95 R CA -0.501 55.576 56.100 -0.039 0.000 0.904 95 R CB 1.542 31.849 30.300 0.013 0.000 1.199 95 R HN 0.810 nan 8.270 nan 0.000 0.443 96 N N 3.509 122.165 118.700 -0.073 0.000 2.525 96 N HA 0.519 5.259 4.740 -0.000 0.000 0.270 96 N C -1.117 174.324 175.510 -0.115 0.000 1.321 96 N CA -0.525 52.477 53.050 -0.079 0.000 0.797 96 N CB 2.070 40.520 38.487 -0.062 0.000 1.529 96 N HN 0.456 nan 8.380 nan 0.000 0.491 97 I N 0.271 120.774 120.570 -0.111 0.000 2.441 97 I HA 0.377 4.547 4.170 -0.000 0.000 0.295 97 I C 0.127 176.208 176.117 -0.059 0.000 0.994 97 I CA -0.493 60.738 61.300 -0.116 0.000 1.144 97 I CB 1.944 39.858 38.000 -0.144 0.000 1.314 97 I HN 0.217 nan 8.210 nan 0.000 0.445 98 S N 2.755 118.438 115.700 -0.029 0.000 2.542 98 S HA 0.567 5.037 4.470 -0.000 0.000 0.293 98 S C -0.226 174.380 174.600 0.009 0.000 1.089 98 S CA -0.584 57.593 58.200 -0.037 0.000 0.961 98 S CB 1.487 64.641 63.200 -0.075 0.000 1.062 98 S HN 0.728 nan 8.310 nan 0.000 0.483 99 T N 0.937 115.449 114.554 -0.070 0.000 2.860 99 T HA 0.501 4.851 4.350 -0.000 0.000 0.299 99 T C 0.076 174.648 174.700 -0.212 0.000 1.045 99 T CA -0.530 61.456 62.100 -0.191 0.000 1.071 99 T CB 1.143 69.881 68.868 -0.217 0.000 0.985 99 T HN 0.420 nan 8.240 nan 0.000 0.537 100 S N 1.375 116.921 115.700 -0.257 0.000 2.774 100 S HA 0.529 4.999 4.470 -0.000 0.000 0.297 100 S C -0.676 173.831 174.600 -0.156 0.000 1.143 100 S CA -0.916 57.184 58.200 -0.166 0.000 1.090 100 S CB -0.271 62.871 63.200 -0.098 0.000 1.019 100 S HN 0.642 nan 8.310 nan 0.000 0.482 101 L N 4.856 126.020 121.223 -0.098 0.000 2.343 101 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 101 L C -2.111 174.781 176.870 0.036 0.000 1.056 101 L CA -2.515 52.307 54.840 -0.030 0.000 0.804 101 L CB 0.955 43.026 42.059 0.020 0.000 1.203 101 L HN 0.421 nan 8.230 nan 0.000 0.440 102 P HA 0.031 nan 4.420 nan 0.000 0.263 102 P C -0.644 176.694 177.300 0.064 0.000 1.195 102 P CA 0.048 63.167 63.100 0.031 0.000 0.762 102 P CB 0.388 32.100 31.700 0.020 0.000 0.799 103 T N -0.247 114.338 114.554 0.052 0.000 2.887 103 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 103 T C -0.115 174.623 174.700 0.063 0.000 1.021 103 T CA -1.165 60.967 62.100 0.053 0.000 1.000 103 T CB 1.358 70.242 68.868 0.026 0.000 1.034 103 T HN 0.088 nan 8.240 nan 0.000 0.467 104 K N 1.925 122.361 120.400 0.060 0.000 2.278 104 K HA 0.364 4.684 4.320 -0.000 0.000 0.237 104 K C -1.161 175.500 176.600 0.102 0.000 1.229 104 K CA -0.313 56.007 56.287 0.055 0.000 1.155 104 K CB -0.405 32.115 32.500 0.033 0.000 1.590 104 K HN 0.544 nan 8.250 nan 0.000 0.290 105 F N 0.455 120.365 119.950 -0.066 0.000 2.561 105 F HA 0.180 4.707 4.527 -0.000 0.000 0.313 105 F C -0.548 175.196 175.800 -0.093 0.000 1.126 105 F CA -0.989 56.962 58.000 -0.081 0.000 0.918 105 F CB 1.644 40.573 39.000 -0.118 0.000 1.199 105 F HN 0.103 nan 8.300 nan 0.000 0.444 106 E N 5.298 125.033 120.200 -0.776 0.000 2.003 106 E HA 0.104 4.454 4.350 -0.000 0.000 0.279 106 E C -0.679 175.622 176.600 -0.500 0.000 1.132 106 E CA -0.490 55.601 56.400 -0.516 0.000 0.888 106 E CB 0.451 29.891 29.700 -0.434 0.000 1.056 106 E HN 0.472 nan 8.360 nan 0.000 0.399 107 Q N 1.774 121.468 119.800 -0.176 0.000 2.332 107 Q HA 0.101 4.441 4.340 -0.000 0.000 0.263 107 Q C -0.295 175.546 176.000 -0.265 0.000 0.979 107 Q CA 0.077 55.824 55.803 -0.094 0.000 0.885 107 Q CB 1.738 30.383 28.738 -0.155 0.000 1.218 107 Q HN 0.386 nan 8.270 nan 0.000 0.405 108 S N 1.080 116.656 115.700 -0.207 0.000 2.608 108 S HA 0.346 4.816 4.470 -0.000 0.000 0.291 108 S C -0.078 174.324 174.600 -0.329 0.000 1.146 108 S CA -0.443 57.615 58.200 -0.237 0.000 1.043 108 S CB 0.451 63.597 63.200 -0.090 0.000 1.037 108 S HN 0.504 nan 8.310 nan 0.000 0.520 109 Y N 1.038 121.303 120.300 -0.058 0.000 2.466 109 Y HA 0.303 4.853 4.550 -0.000 0.000 0.272 109 Y C 1.172 176.990 175.900 -0.138 0.000 1.169 109 Y CA -0.179 57.869 58.100 -0.088 0.000 1.285 109 Y CB -0.070 38.335 38.460 -0.092 0.000 1.078 109 Y HN 0.674 nan 8.280 nan 0.000 0.523 110 E N 1.457 121.659 120.200 0.003 0.000 2.415 110 E HA -0.076 4.274 4.350 -0.000 0.000 0.260 110 E C -0.515 176.093 176.600 0.014 0.000 1.016 110 E CA -0.364 56.018 56.400 -0.030 0.000 0.924 110 E CB 0.264 29.970 29.700 0.010 0.000 0.961 110 E HN 0.219 nan 8.360 nan 0.000 0.459 111 H N 6.064 125.173 119.070 0.066 0.000 3.217 111 H HA 0.016 4.572 4.556 -0.000 0.000 0.272 111 H C -1.802 173.553 175.328 0.044 0.000 0.929 111 H CA -1.502 54.581 56.048 0.058 0.000 1.425 111 H CB -0.399 29.394 29.762 0.053 0.000 1.505 111 H HN 0.451 nan 8.280 nan 0.000 0.542 112 P HA 0.077 nan 4.420 nan 0.000 0.274 112 P C 0.754 178.086 177.300 0.054 0.000 1.237 112 P CA -0.458 62.707 63.100 0.108 0.000 0.793 112 P CB 1.703 33.465 31.700 0.104 0.000 0.977 113 K N 0.579 120.975 120.400 -0.008 0.000 2.276 113 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 113 K C -0.202 176.154 176.600 -0.406 0.000 1.052 113 K CA 0.622 56.769 56.287 -0.234 0.000 0.984 113 K CB 0.198 32.491 32.500 -0.345 0.000 0.836 113 K HN 0.413 nan 8.250 nan 0.000 0.490 114 Y N -0.195 120.196 120.300 0.151 0.000 2.545 114 Y HA 0.464 5.014 4.550 -0.000 0.000 0.348 114 Y C -0.571 175.457 175.900 0.214 0.000 1.002 114 Y CA -1.124 57.073 58.100 0.161 0.000 1.039 114 Y CB 1.589 40.144 38.460 0.160 0.000 1.271 114 Y HN -0.207 nan 8.280 nan 0.000 0.467 115 I N 2.260 123.041 120.570 0.352 0.000 2.509 115 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 115 I C -1.123 175.172 176.117 0.297 0.000 1.020 115 I CA -1.120 60.352 61.300 0.286 0.000 1.088 115 I CB 1.966 40.071 38.000 0.174 0.000 1.267 115 I HN 0.239 nan 8.210 nan 0.000 0.430 116 V N 6.958 127.083 119.914 0.352 0.000 2.370 116 V HA 0.408 4.528 4.120 -0.000 0.000 0.283 116 V C -0.045 176.186 176.094 0.228 0.000 1.023 116 V CA -0.517 61.964 62.300 0.301 0.000 0.857 116 V CB 1.601 33.681 31.823 0.429 0.000 0.985 116 V HN 0.458 nan 8.190 nan 0.000 0.443 117 L N 4.738 126.062 121.223 0.168 0.000 2.295 117 L HA 0.641 4.981 4.340 -0.000 0.000 0.285 117 L C 0.058 177.019 176.870 0.152 0.000 1.035 117 L CA -0.041 54.880 54.840 0.135 0.000 0.806 117 L CB 1.925 44.040 42.059 0.093 0.000 1.214 117 L HN 0.632 nan 8.230 nan 0.000 0.426 118 T N 2.868 117.523 114.554 0.169 0.000 2.861 118 T HA 0.512 4.862 4.350 -0.000 0.000 0.287 118 T C -0.642 174.162 174.700 0.174 0.000 1.003 118 T CA -0.693 61.520 62.100 0.188 0.000 0.977 118 T CB 2.223 71.244 68.868 0.255 0.000 0.996 118 T HN 0.462 nan 8.240 nan 0.000 0.448 119 R N 1.211 121.806 120.500 0.158 0.000 2.561 119 R HA 0.784 5.123 4.340 -0.000 0.000 0.297 119 R C -1.528 174.876 176.300 0.173 0.000 0.969 119 R CA -0.548 55.639 56.100 0.145 0.000 0.879 119 R CB 1.307 31.666 30.300 0.100 0.000 1.178 119 R HN 0.821 nan 8.270 nan 0.000 0.445 120 A N 2.953 125.902 122.820 0.214 0.000 2.515 120 A HA 0.448 4.768 4.320 -0.000 0.000 0.296 120 A C -1.441 176.307 177.584 0.274 0.000 1.094 120 A CA -0.715 51.474 52.037 0.252 0.000 0.718 120 A CB 1.905 21.116 19.000 0.352 0.000 1.307 120 A HN 0.763 nan 8.150 nan 0.000 0.408 121 E N -0.043 120.307 120.200 0.250 0.000 2.166 121 E HA 0.657 5.007 4.350 -0.000 0.000 0.275 121 E C -0.542 176.250 176.600 0.320 0.000 0.941 121 E CA -0.327 56.216 56.400 0.240 0.000 0.784 121 E CB 1.499 31.293 29.700 0.156 0.000 1.115 121 E HN 1.099 nan 8.360 nan 0.000 0.399 122 A N 2.455 125.512 122.820 0.395 0.000 2.605 122 A HA 0.688 5.008 4.320 -0.000 0.000 0.294 122 A C -0.726 177.092 177.584 0.390 0.000 1.062 122 A CA -0.238 52.058 52.037 0.431 0.000 0.682 122 A CB 0.827 20.172 19.000 0.575 0.000 1.278 122 A HN 0.720 nan 8.150 nan 0.000 0.410 126 D N 2.318 122.741 120.400 0.039 0.000 2.342 126 D HA 0.378 5.018 4.640 -0.000 0.000 0.221 126 D C 1.850 178.208 176.300 0.097 0.000 1.101 126 D CA 0.799 54.757 54.000 -0.070 0.000 0.837 126 D CB 0.531 41.197 40.800 -0.223 0.000 0.938 126 D HN 0.666 nan 8.370 nan 0.000 0.508 127 K N 0.781 121.309 120.400 0.213 0.000 2.113 127 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 127 K C 1.565 178.332 176.600 0.277 0.000 1.047 127 K CA 1.497 57.983 56.287 0.332 0.000 0.928 127 K CB -0.525 32.121 32.500 0.244 0.000 0.716 127 K HN 0.091 nan 8.250 nan 0.000 0.446 128 D N 0.048 120.537 120.400 0.149 0.000 2.137 128 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 128 D C 1.921 178.276 176.300 0.091 0.000 0.970 128 D CA 1.062 55.132 54.000 0.116 0.000 0.837 128 D CB -0.038 40.797 40.800 0.059 0.000 0.981 128 D HN 0.548 nan 8.370 nan 0.000 0.475 129 K N 0.278 120.681 120.400 0.005 0.000 2.074 129 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 129 K C 2.129 178.797 176.600 0.114 0.000 1.048 129 K CA 0.755 57.014 56.287 -0.047 0.000 0.926 129 K CB -0.360 31.911 32.500 -0.382 0.000 0.713 129 K HN 0.063 nan 8.250 nan 0.000 0.444 130 F N 1.754 121.737 119.950 0.054 0.000 2.069 130 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 130 F C 2.248 178.027 175.800 -0.035 0.000 1.113 130 F CA 1.183 59.240 58.000 0.096 0.000 1.214 130 F CB -0.516 38.475 39.000 -0.016 0.000 0.978 130 F HN -0.093 nan 8.300 nan 0.000 0.474 131 L N 0.603 122.014 121.223 0.314 0.000 2.079 131 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 131 L C 2.007 178.882 176.870 0.008 0.000 1.081 131 L CA 1.768 56.671 54.840 0.104 0.000 0.752 131 L CB -0.976 41.216 42.059 0.222 0.000 0.896 131 L HN 0.081 nan 8.230 nan 0.000 0.433 132 N N -1.099 117.631 118.700 0.050 0.000 2.188 132 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 132 N C 1.901 177.410 175.510 -0.002 0.000 1.018 132 N CA 1.636 54.701 53.050 0.025 0.000 0.858 132 N CB -0.801 37.709 38.487 0.038 0.000 0.989 132 N HN 0.427 nan 8.380 nan 0.000 0.426 133 C N 1.197 120.488 119.300 -0.015 0.000 2.413 133 C HA -0.041 4.419 4.460 -0.000 0.000 0.276 133 C C 2.688 177.624 174.990 -0.090 0.000 1.236 133 C CA 0.100 59.079 59.018 -0.065 0.000 1.735 133 C CB -0.950 26.699 27.740 -0.152 0.000 2.031 133 C HN 0.356 nan 8.230 nan 0.000 0.474 134 I N 2.008 122.492 120.570 -0.143 0.000 2.208 134 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 134 I C 2.066 178.128 176.117 -0.092 0.000 1.097 134 I CA 1.705 62.892 61.300 -0.188 0.000 1.363 134 I CB -1.481 36.215 38.000 -0.505 0.000 1.051 134 I HN 0.430 nan 8.210 nan 0.000 0.413 135 N N 0.831 119.492 118.700 -0.066 0.000 2.216 135 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 135 N C 1.439 176.958 175.510 0.015 0.000 1.017 135 N CA 1.044 54.091 53.050 -0.005 0.000 0.861 135 N CB -0.312 38.178 38.487 0.005 0.000 0.986 135 N HN 0.362 nan 8.380 nan 0.000 0.428 136 D N -0.209 120.190 120.400 -0.002 0.000 2.178 136 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 136 D C 1.435 177.706 176.300 -0.048 0.000 0.974 136 D CA 1.175 55.181 54.000 0.010 0.000 0.841 136 D CB -0.146 40.675 40.800 0.036 0.000 0.953 136 D HN 0.419 nan 8.370 nan 0.000 0.478 137 T N -2.273 112.218 114.554 -0.105 0.000 3.086 137 T HA 0.403 4.753 4.350 -0.000 0.000 0.250 137 T C 1.822 176.586 174.700 0.107 0.000 1.074 137 T CA 0.390 62.386 62.100 -0.174 0.000 0.988 137 T CB 0.461 69.207 68.868 -0.203 0.000 0.988 137 T HN 0.005 nan 8.240 nan 0.000 0.530 138 A N 2.437 125.357 122.820 0.166 0.000 2.024 138 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 138 A C 2.615 180.376 177.584 0.294 0.000 1.164 138 A CA 1.913 54.147 52.037 0.328 0.000 0.643 138 A CB -1.004 18.151 19.000 0.259 0.000 0.806 138 A HN 0.720 nan 8.150 nan 0.000 0.451 139 S N -0.711 115.068 115.700 0.131 0.000 2.387 139 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 139 S C 1.863 176.500 174.600 0.061 0.000 1.026 139 S CA 1.137 59.381 58.200 0.073 0.000 0.972 139 S CB -1.302 61.922 63.200 0.042 0.000 0.814 139 S HN 0.622 nan 8.310 nan 0.000 0.477 140 C N 1.274 120.573 119.300 -0.002 0.000 2.401 140 C HA -0.067 4.393 4.460 -0.000 0.000 0.276 140 C C 2.345 177.238 174.990 -0.161 0.000 1.233 140 C CA 0.754 59.682 59.018 -0.151 0.000 1.753 140 C CB -1.757 25.756 27.740 -0.379 0.000 2.029 140 C HN 0.557 nan 8.230 nan 0.000 0.478 141 F N 1.076 121.053 119.950 0.045 0.000 2.074 141 F HA -0.034 4.493 4.527 -0.000 0.000 0.293 141 F C 2.436 178.324 175.800 0.147 0.000 1.116 141 F CA 1.693 59.758 58.000 0.109 0.000 1.212 141 F CB -0.689 38.392 39.000 0.135 0.000 0.998 141 F HN -0.042 nan 8.300 nan 0.000 0.471 142 K N 0.807 121.411 120.400 0.341 0.000 2.026 142 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 142 K C 1.574 178.211 176.600 0.062 0.000 1.048 142 K CA 1.859 58.211 56.287 0.108 0.000 0.929 142 K CB -0.710 31.711 32.500 -0.131 0.000 0.713 142 K HN 0.068 nan 8.250 nan 0.000 0.439 143 D N 0.085 120.512 120.400 0.046 0.000 2.178 143 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 143 D C 0.851 177.173 176.300 0.036 0.000 0.980 143 D CA 1.003 55.016 54.000 0.022 0.000 0.842 143 D CB -0.172 40.633 40.800 0.008 0.000 0.948 143 D HN 0.399 nan 8.370 nan 0.000 0.472 144 N N -0.677 118.057 118.700 0.057 0.000 2.270 144 N HA 0.159 4.899 4.740 -0.000 0.000 0.198 144 N C 0.921 176.508 175.510 0.129 0.000 1.117 144 N CA 0.409 53.497 53.050 0.064 0.000 0.845 144 N CB 1.557 40.056 38.487 0.020 0.000 0.980 144 N HN 0.168 nan 8.380 nan 0.000 0.486 145 G N 0.591 109.480 108.800 0.148 0.000 2.192 145 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.193 145 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.193 145 G C 0.190 175.221 174.900 0.218 0.000 0.999 145 G CA -0.115 45.088 45.100 0.171 0.000 0.659 145 G HN 0.440 nan 8.290 nan 0.000 0.503 146 A N 0.105 123.072 122.820 0.245 0.000 2.511 146 A HA 0.701 5.021 4.320 -0.000 0.000 0.242 146 A C 1.441 179.104 177.584 0.131 0.000 1.069 146 A CA 0.726 52.817 52.037 0.090 0.000 0.763 146 A CB 0.260 19.348 19.000 0.147 0.000 1.001 146 A HN 0.717 nan 8.150 nan 0.000 0.498 147 L N 1.559 122.787 121.223 0.008 0.000 2.269 147 L HA 0.158 4.498 4.340 -0.000 0.000 0.200 147 L C 1.180 178.120 176.870 0.117 0.000 1.069 147 L CA 1.191 56.061 54.840 0.051 0.000 0.804 147 L CB -0.366 41.698 42.059 0.009 0.000 0.987 147 L HN 0.869 nan 8.230 nan 0.000 0.468 148 T N -1.750 112.782 114.554 -0.037 0.000 2.903 148 T HA 0.648 4.998 4.350 -0.000 0.000 0.299 148 T C -1.005 173.372 174.700 -0.537 0.000 1.093 148 T CA -0.511 61.513 62.100 -0.127 0.000 1.002 148 T CB 2.640 71.413 68.868 -0.159 0.000 1.127 148 T HN 0.006 nan 8.240 nan 0.000 0.488 149 L N 1.658 122.414 121.223 -0.778 0.000 2.476 149 L HA 0.688 5.028 4.340 -0.000 0.000 0.269 149 L C -1.120 175.469 176.870 -0.468 0.000 0.965 149 L CA -0.698 53.610 54.840 -0.887 0.000 0.845 149 L CB 1.449 42.523 42.059 -1.642 0.000 1.259 149 L HN 0.677 nan 8.230 nan 0.000 0.403 150 R N 4.569 124.902 120.500 -0.279 0.000 2.686 150 R HA 0.587 4.927 4.340 -0.000 0.000 0.286 150 R C -1.688 174.628 176.300 0.027 0.000 0.969 150 R CA -0.679 55.355 56.100 -0.111 0.000 0.898 150 R CB 2.747 33.000 30.300 -0.077 0.000 1.183 150 R HN 0.534 nan 8.270 nan 0.000 0.456 151 F N 0.093 119.973 119.950 -0.116 0.000 2.596 151 F HA 0.685 5.212 4.527 0.000 0.000 0.311 151 F C -0.682 175.085 175.800 -0.055 0.000 1.116 151 F CA -0.205 57.751 58.000 -0.072 0.000 0.957 151 F CB 2.228 41.190 39.000 -0.063 0.000 1.250 151 F HN 0.713 nan 8.300 nan 0.000 0.444 152 G N 3.647 111.910 108.800 -0.896 0.000 2.435 152 G HA2 0.331 4.291 3.960 -0.000 0.000 0.296 152 G HA3 0.331 4.291 3.960 -0.000 0.000 0.296 152 G C -2.252 172.256 174.900 -0.652 0.000 1.240 152 G CA -1.092 43.557 45.100 -0.752 0.000 0.872 152 G HN 0.706 nan 8.290 nan 0.000 0.480 153 N N -0.761 117.656 118.700 -0.472 0.000 2.238 153 N HA 0.598 5.338 4.740 -0.000 0.000 0.302 153 N C -0.664 174.691 175.510 -0.258 0.000 1.072 153 N CA -0.628 52.156 53.050 -0.444 0.000 0.792 153 N CB 2.480 40.643 38.487 -0.541 0.000 1.425 153 N HN 0.436 nan 8.380 nan 0.000 0.478 154 L N 2.260 123.358 121.223 -0.208 0.000 2.534 154 L HA 0.078 4.418 4.340 -0.000 0.000 0.271 154 L C 1.079 177.879 176.870 -0.117 0.000 1.178 154 L CA 0.142 54.905 54.840 -0.129 0.000 0.907 154 L CB 0.340 42.341 42.059 -0.096 0.000 1.164 154 L HN 0.562 nan 8.230 nan 0.000 0.482 155 L N 2.242 123.417 121.223 -0.079 0.000 2.270 155 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 155 L C 1.053 177.892 176.870 -0.052 0.000 1.104 155 L CA 0.582 55.388 54.840 -0.058 0.000 0.804 155 L CB -0.161 41.883 42.059 -0.023 0.000 0.937 155 L HN 0.789 nan 8.230 nan 0.000 0.450 156 T N -3.072 111.451 114.554 -0.052 0.000 2.907 156 T HA 0.767 5.117 4.350 -0.000 0.000 0.290 156 T C 0.015 174.695 174.700 -0.033 0.000 1.066 156 T CA -0.225 61.851 62.100 -0.040 0.000 1.012 156 T CB 2.356 71.200 68.868 -0.040 0.000 1.184 156 T HN 0.287 nan 8.240 nan 0.000 0.522 157 G N 0.439 109.228 108.800 -0.018 0.000 2.566 157 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.599 157 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.599 157 G C 0.423 175.324 174.900 0.001 0.000 1.292 157 G CA -0.133 44.963 45.100 -0.006 0.000 0.922 157 G HN 1.149 nan 8.290 nan 0.000 0.514 158 S N -0.202 115.506 115.700 0.014 0.000 2.561 158 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 158 S C 1.284 175.895 174.600 0.019 0.000 0.977 158 S CA 1.220 59.433 58.200 0.021 0.000 0.926 158 S CB -0.090 63.131 63.200 0.036 0.000 0.769 158 S HN 0.556 nan 8.310 nan 0.000 0.533 159 N N 0.989 119.696 118.700 0.011 0.000 2.328 159 N HA 0.191 4.931 4.740 -0.000 0.000 0.247 159 N C -0.422 175.076 175.510 -0.020 0.000 1.165 159 N CA -0.091 52.963 53.050 0.007 0.000 0.873 159 N CB 1.019 39.516 38.487 0.017 0.000 1.125 159 N HN 0.110 nan 8.380 nan 0.000 0.513 160 V N 0.298 120.197 119.914 -0.026 0.000 2.617 160 V HA 0.247 4.367 4.120 -0.000 0.000 0.304 160 V C 1.362 177.416 176.094 -0.067 0.000 1.040 160 V CA 1.714 63.984 62.300 -0.049 0.000 1.149 160 V CB -0.013 31.787 31.823 -0.039 0.000 0.914 160 V HN 0.676 nan 8.190 nan 0.000 0.487 161 G N 4.218 112.947 108.800 -0.118 0.000 2.317 161 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.227 161 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.227 161 G C 0.354 175.115 174.900 -0.231 0.000 1.042 161 G CA 0.311 45.309 45.100 -0.169 0.000 0.623 161 G HN 0.863 nan 8.290 nan 0.000 0.509 162 N N 0.378 119.001 118.700 -0.128 0.000 2.407 162 N HA 0.314 5.054 4.740 -0.000 0.000 0.250 162 N C -0.294 175.093 175.510 -0.205 0.000 1.236 162 N CA 0.076 53.081 53.050 -0.075 0.000 0.879 162 N CB 0.248 38.739 38.487 0.007 0.000 1.088 162 N HN 0.325 nan 8.380 nan 0.000 0.450 163 Y N 1.264 121.470 120.300 -0.156 0.000 2.346 163 Y HA 0.291 4.841 4.550 0.000 0.000 0.330 163 Y C 0.204 176.014 175.900 -0.151 0.000 1.178 163 Y CA -0.240 57.681 58.100 -0.298 0.000 1.331 163 Y CB 0.618 38.751 38.460 -0.545 0.000 1.253 163 Y HN 0.347 nan 8.280 nan 0.000 0.529 164 L N 4.251 125.442 121.223 -0.053 0.000 2.410 164 L HA 0.587 4.927 4.340 -0.000 0.000 0.270 164 L C -1.853 175.065 176.870 0.081 0.000 0.983 164 L CA -0.755 54.096 54.840 0.018 0.000 0.822 164 L CB 1.644 43.679 42.059 -0.041 0.000 1.285 164 L HN 0.586 nan 8.230 nan 0.000 0.409 165 L N 4.028 125.350 121.223 0.165 0.000 2.341 165 L HA 0.941 5.281 4.340 -0.000 0.000 0.278 165 L C -0.252 176.673 176.870 0.091 0.000 1.005 165 L CA -0.015 54.932 54.840 0.178 0.000 0.818 165 L CB 1.898 44.093 42.059 0.225 0.000 1.259 165 L HN 0.651 nan 8.230 nan 0.000 0.418 166 G N 4.165 112.979 108.800 0.023 0.000 2.609 166 G HA2 0.628 4.588 3.960 -0.000 0.000 0.308 166 G HA3 0.628 4.588 3.960 -0.000 0.000 0.308 166 G C -1.875 172.961 174.900 -0.106 0.000 1.369 166 G CA -0.421 44.685 45.100 0.010 0.000 0.958 166 G HN 0.486 nan 8.290 nan 0.000 0.499 167 V N 1.539 121.400 119.914 -0.089 0.000 2.577 167 V HA 0.756 4.876 4.120 -0.000 0.000 0.303 167 V C 0.706 176.632 176.094 -0.280 0.000 1.042 167 V CA -0.640 61.478 62.300 -0.303 0.000 0.872 167 V CB 1.688 33.310 31.823 -0.334 0.000 0.998 167 V HN 0.955 nan 8.190 nan 0.000 0.423 168 G N 2.916 111.506 108.800 -0.350 0.000 2.400 168 G HA2 0.633 4.593 3.960 -0.000 0.000 0.301 168 G HA3 0.633 4.593 3.960 -0.000 0.000 0.301 168 G C -1.572 173.113 174.900 -0.358 0.000 1.154 168 G CA -0.141 44.850 45.100 -0.181 0.000 0.852 168 G HN 0.495 nan 8.290 nan 0.000 0.511 169 Y N 0.781 121.176 120.300 0.157 0.000 2.562 169 Y HA 0.406 4.956 4.550 -0.000 0.000 0.345 169 Y C -1.703 174.301 175.900 0.173 0.000 1.045 169 Y CA -1.890 56.319 58.100 0.182 0.000 1.028 169 Y CB 3.132 41.732 38.460 0.233 0.000 1.297 169 Y HN 0.404 nan 8.280 nan 0.000 0.463 170 P HA 0.079 nan 4.420 nan 0.000 0.239 170 P C -0.098 177.330 177.300 0.213 0.000 1.188 170 P CA 0.708 63.926 63.100 0.197 0.000 0.794 170 P CB 1.215 33.009 31.700 0.158 0.000 0.937 174 A N 1.734 124.587 122.820 0.054 0.000 1.933 174 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 174 A C 2.027 179.592 177.584 -0.032 0.000 1.175 174 A CA 1.370 53.464 52.037 0.095 0.000 0.628 174 A CB -0.576 18.573 19.000 0.249 0.000 0.814 174 A HN 0.320 nan 8.150 nan 0.000 0.444 175 I N -0.600 119.808 120.570 -0.270 0.000 2.142 175 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 175 I C 2.600 178.669 176.117 -0.080 0.000 1.078 175 I CA 1.949 62.969 61.300 -0.466 0.000 1.343 175 I CB -0.395 37.314 38.000 -0.486 0.000 1.046 175 I HN 0.554 nan 8.210 nan 0.000 0.405 176 E N 1.224 121.382 120.200 -0.069 0.000 2.058 176 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 176 E C 2.124 178.720 176.600 -0.007 0.000 0.997 176 E CA 1.275 57.661 56.400 -0.024 0.000 0.801 176 E CB 0.162 29.835 29.700 -0.044 0.000 0.746 176 E HN 0.224 nan 8.360 nan 0.000 0.450 177 K N 0.059 120.448 120.400 -0.018 0.000 2.097 177 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 177 K C 2.247 178.812 176.600 -0.059 0.000 1.050 177 K CA 1.402 57.676 56.287 -0.023 0.000 0.938 177 K CB -0.800 31.697 32.500 -0.004 0.000 0.718 177 K HN 0.165 nan 8.250 nan 0.000 0.442 178 T N 0.712 115.221 114.554 -0.075 0.000 2.746 178 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 178 T C 1.744 176.216 174.700 -0.381 0.000 1.039 178 T CA 1.355 63.321 62.100 -0.223 0.000 1.142 178 T CB -0.282 68.487 68.868 -0.166 0.000 0.866 178 T HN 0.177 nan 8.240 nan 0.000 0.444 179 Y N 1.344 121.525 120.300 -0.198 0.000 2.314 179 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 179 Y C 2.477 178.251 175.900 -0.210 0.000 1.129 179 Y CA 0.538 58.504 58.100 -0.225 0.000 1.201 179 Y CB -0.252 38.102 38.460 -0.177 0.000 0.999 179 Y HN 0.148 nan 8.280 nan 0.000 0.541 180 D N 0.234 120.616 120.400 -0.029 0.000 2.116 180 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 180 D C 2.020 178.264 176.300 -0.094 0.000 0.998 180 D CA 1.708 55.675 54.000 -0.054 0.000 0.836 180 D CB -0.178 40.598 40.800 -0.041 0.000 0.951 180 D HN 0.497 nan 8.370 nan 0.000 0.449 181 E N -0.239 119.886 120.200 -0.127 0.000 2.046 181 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 181 E C 2.271 178.766 176.600 -0.174 0.000 0.982 181 E CA 0.235 56.559 56.400 -0.126 0.000 0.800 181 E CB -0.133 29.494 29.700 -0.122 0.000 0.756 181 E HN 0.056 nan 8.360 nan 0.000 0.449 182 L N 0.671 121.698 121.223 -0.327 0.000 1.989 182 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 182 L C 2.312 178.874 176.870 -0.514 0.000 1.071 182 L CA 1.493 56.055 54.840 -0.462 0.000 0.749 182 L CB -0.309 41.318 42.059 -0.721 0.000 0.890 182 L HN 0.247 nan 8.230 nan 0.000 0.431 183 L N -0.738 120.169 121.223 -0.527 0.000 2.261 183 L HA -0.140 4.200 4.340 -0.000 0.000 0.216 183 L C 1.550 178.326 176.870 -0.156 0.000 1.114 183 L CA 0.899 55.435 54.840 -0.508 0.000 0.777 183 L CB -0.674 41.245 42.059 -0.232 0.000 0.910 183 L HN 0.312 nan 8.230 nan 0.000 0.440 184 A N -1.839 120.923 122.820 -0.097 0.000 3.106 184 A HA 0.204 4.524 4.320 -0.000 0.000 0.306 184 A C -0.266 177.333 177.584 0.025 0.000 1.192 184 A CA -0.287 51.740 52.037 -0.017 0.000 0.994 184 A CB -0.533 18.447 19.000 -0.034 0.000 1.107 184 A HN 0.235 nan 8.150 nan 0.000 0.585 185 H N 0.253 119.304 119.070 -0.031 0.000 2.600 185 H HA 0.341 4.897 4.556 -0.000 0.000 0.357 185 H C 1.088 176.442 175.328 0.043 0.000 1.106 185 H CA 0.296 56.340 56.048 -0.007 0.000 1.193 185 H CB 2.322 32.064 29.762 -0.033 0.000 1.594 185 H HN 0.307 nan 8.280 nan 0.000 0.526 186 S N 2.547 118.272 115.700 0.041 0.000 2.359 186 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 186 S C 1.946 176.658 174.600 0.187 0.000 1.035 186 S CA 1.476 59.724 58.200 0.081 0.000 1.018 186 S CB -0.327 62.853 63.200 -0.033 0.000 0.876 186 S HN 0.529 nan 8.310 nan 0.000 0.448 187 S N 0.990 116.915 115.700 0.375 0.000 2.383 187 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 187 S C 1.551 176.173 174.600 0.037 0.000 1.030 187 S CA 1.513 59.810 58.200 0.161 0.000 1.002 187 S CB -0.666 62.592 63.200 0.098 0.000 0.829 187 S HN 0.660 nan 8.310 nan 0.000 0.467 188 Y N 2.686 122.974 120.300 -0.020 0.000 2.114 188 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 188 Y C 2.623 178.455 175.900 -0.112 0.000 1.143 188 Y CA 2.214 60.257 58.100 -0.096 0.000 1.135 188 Y CB -0.842 37.580 38.460 -0.063 0.000 0.980 188 Y HN 0.216 nan 8.280 nan 0.000 0.499 189 K N 0.725 121.147 120.400 0.038 0.000 2.074 189 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 189 K C 2.028 178.514 176.600 -0.191 0.000 1.048 189 K CA 1.996 58.245 56.287 -0.063 0.000 0.926 189 K CB -1.131 31.387 32.500 0.030 0.000 0.713 189 K HN 0.715 nan 8.250 nan 0.000 0.444 190 E N -0.780 119.324 120.200 -0.161 0.000 2.106 190 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 190 E C 0.949 177.251 176.600 -0.497 0.000 0.984 190 E CA 0.198 56.485 56.400 -0.189 0.000 0.806 190 E CB -0.113 29.557 29.700 -0.051 0.000 0.750 190 E HN 0.378 nan 8.360 nan 0.000 0.458 194 F N 1.488 121.377 119.950 -0.102 0.000 2.838 194 F HA 0.933 5.460 4.527 -0.000 0.000 0.329 194 F C -0.153 175.621 175.800 -0.042 0.000 1.116 194 F CA -1.123 56.840 58.000 -0.062 0.000 1.155 194 F CB 0.253 39.218 39.000 -0.058 0.000 1.106 194 F HN 0.431 nan 8.300 nan 0.000 0.538 195 A N 0.781 123.491 122.820 -0.184 0.000 2.393 195 A HA 0.666 4.986 4.320 -0.000 0.000 0.306 195 A C -1.166 176.396 177.584 -0.035 0.000 1.050 195 A CA -0.851 51.174 52.037 -0.018 0.000 0.724 195 A CB 1.499 20.405 19.000 -0.158 0.000 1.248 195 A HN 0.055 nan 8.150 nan 0.000 0.424 196 K N 2.516 122.959 120.400 0.072 0.000 2.367 196 K HA 0.507 4.827 4.320 -0.000 0.000 0.263 196 K C -0.701 175.955 176.600 0.092 0.000 1.000 196 K CA -0.405 55.915 56.287 0.054 0.000 0.891 196 K CB 0.789 33.328 32.500 0.066 0.000 1.117 196 K HN 0.790 nan 8.250 nan 0.000 0.443 197 V N 5.770 125.730 119.914 0.076 0.000 2.485 197 V HA 0.129 4.249 4.120 -0.000 0.000 0.287 197 V C 0.594 176.744 176.094 0.094 0.000 1.022 197 V CA -0.082 62.284 62.300 0.110 0.000 1.067 197 V CB -0.185 31.706 31.823 0.114 0.000 0.967 197 V HN 1.017 nan 8.190 nan 0.000 0.479 201 N N 3.917 122.661 118.700 0.074 0.000 2.494 201 N HA 0.526 5.266 4.740 -0.000 0.000 0.270 201 N C -1.162 174.393 175.510 0.074 0.000 1.285 201 N CA -0.550 52.538 53.050 0.064 0.000 0.812 201 N CB 2.104 40.641 38.487 0.083 0.000 1.557 201 N HN 0.427 nan 8.380 nan 0.000 0.487 202 I N 1.656 122.260 120.570 0.056 0.000 2.404 202 I HA 0.473 4.643 4.170 -0.000 0.000 0.293 202 I C -0.188 175.993 176.117 0.106 0.000 0.992 202 I CA -0.633 60.710 61.300 0.072 0.000 1.149 202 I CB 1.524 39.514 38.000 -0.017 0.000 1.315 202 I HN 0.261 nan 8.210 nan 0.000 0.446 203 I N 5.341 126.004 120.570 0.156 0.000 2.404 203 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 203 I C 0.416 176.668 176.117 0.226 0.000 0.992 203 I CA -0.537 60.847 61.300 0.140 0.000 1.149 203 I CB 1.549 39.608 38.000 0.098 0.000 1.315 203 I HN 0.606 nan 8.210 nan 0.000 0.446 204 K N 7.139 127.649 120.400 0.182 0.000 2.253 204 K HA 0.453 4.773 4.320 -0.000 0.000 0.277 204 K C -0.444 176.156 176.600 -0.000 0.000 1.053 204 K CA -0.611 55.775 56.287 0.165 0.000 0.892 204 K CB 0.441 33.047 32.500 0.176 0.000 1.102 204 K HN 0.435 nan 8.250 nan 0.000 0.469 205 I N 3.745 124.288 120.570 -0.045 0.000 2.668 205 I HA 0.111 4.281 4.170 -0.000 0.000 0.285 205 I C 0.731 176.810 176.117 -0.064 0.000 1.168 205 I CA -0.364 60.908 61.300 -0.045 0.000 1.424 205 I CB -0.268 37.721 38.000 -0.020 0.000 1.377 205 I HN 0.641 nan 8.210 nan 0.000 0.560 206 L N 0.000 121.182 121.223 -0.068 0.000 2.949 206 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 206 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 206 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502