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 1ij9_1_A DATA FIRST_RESID 1 DATA SEQUENCE FKIETTPESR YLAQIGDSVS LTcSTTGcES PFFSWRTQID SPLNGKVTNE DATA SEQUENCE GTTSTLTMNP VSFGNEHSYL cTATcESRKL EKGIQVEIYS FPKDPEIHLS DATA SEQUENCE GPLEAGKPIT VKcSVADVYP FDRLEIDLLK GDHLMKSQEF LEDADRKSLE DATA SEQUENCE TKSLEVTFTP VIEDIGKVLV cRAKLHIDEM DSVPTVRQAV KELQVY 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 1 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 2 K N 6.113 126.383 120.400 -0.218 0.000 2.509 2 K HA 0.833 5.153 4.320 0.000 0.000 0.266 2 K C -2.096 174.328 176.600 -0.292 0.000 0.987 2 K CA -1.077 55.015 56.287 -0.325 0.000 0.868 2 K CB 3.211 35.639 32.500 -0.119 0.000 1.421 2 K HN 0.623 nan 8.250 nan 0.000 0.444 3 I N 0.808 121.232 120.570 -0.244 0.000 2.509 3 I HA 0.359 4.529 4.170 0.000 0.000 0.293 3 I C -1.304 174.778 176.117 -0.059 0.000 1.020 3 I CA -0.489 60.736 61.300 -0.126 0.000 1.088 3 I CB 1.936 39.843 38.000 -0.156 0.000 1.267 3 I HN 0.798 nan 8.210 nan 0.000 0.430 4 E N 4.271 124.464 120.200 -0.010 0.000 2.336 4 E HA 0.595 4.945 4.350 0.000 0.000 0.267 4 E C -1.268 175.335 176.600 0.004 0.000 0.906 4 E CA -0.802 55.597 56.400 -0.001 0.000 0.781 4 E CB 2.422 32.130 29.700 0.013 0.000 1.261 4 E HN 0.653 nan 8.360 nan 0.000 0.436 5 T N -1.689 112.875 114.554 0.017 0.000 2.900 5 T HA 0.649 4.999 4.350 0.000 0.000 0.303 5 T C -0.722 174.010 174.700 0.054 0.000 1.142 5 T CA -0.940 61.183 62.100 0.039 0.000 1.007 5 T CB 1.725 70.626 68.868 0.055 0.000 1.156 5 T HN 0.471 nan 8.240 nan 0.000 0.490 6 T N 0.134 114.727 114.554 0.066 0.000 3.031 6 T HA 0.633 4.983 4.350 0.000 0.000 0.305 6 T C -2.975 171.773 174.700 0.081 0.000 0.985 6 T CA -1.457 60.685 62.100 0.070 0.000 1.008 6 T CB 1.553 70.451 68.868 0.049 0.000 1.005 6 T HN 0.641 nan 8.240 nan 0.000 0.444 7 P HA 0.146 nan 4.420 nan 0.000 0.271 7 P C 0.748 178.118 177.300 0.117 0.000 1.244 7 P CA -0.107 63.089 63.100 0.160 0.000 0.793 7 P CB 1.085 32.948 31.700 0.272 0.000 0.984 8 E N 1.408 121.663 120.200 0.092 0.000 2.031 8 E HA -0.175 4.175 4.350 0.000 0.000 0.193 8 E C 1.350 177.994 176.600 0.074 0.000 0.994 8 E CA 2.677 59.117 56.400 0.067 0.000 0.800 8 E CB -0.431 29.298 29.700 0.048 0.000 0.752 8 E HN 0.505 nan 8.360 nan 0.000 0.447 9 S N -2.517 113.234 115.700 0.084 0.000 2.700 9 S HA 0.324 4.794 4.470 0.000 0.000 0.272 9 S C 0.399 175.064 174.600 0.108 0.000 1.052 9 S CA -0.579 57.672 58.200 0.086 0.000 1.317 9 S CB 0.669 63.904 63.200 0.058 0.000 1.212 9 S HN 0.142 nan 8.310 nan 0.000 0.675 10 R N -0.459 120.115 120.500 0.124 0.000 2.629 10 R HA 0.524 4.864 4.340 0.000 0.000 0.266 10 R C -2.608 173.805 176.300 0.189 0.000 1.051 10 R CA -0.524 55.662 56.100 0.143 0.000 0.895 10 R CB 1.648 32.000 30.300 0.086 0.000 1.246 10 R HN 0.274 nan 8.270 nan 0.000 0.459 11 Y N 3.422 123.770 120.300 0.080 0.000 2.386 11 Y HA 0.424 4.974 4.550 0.000 0.000 0.334 11 Y C -1.550 174.404 175.900 0.090 0.000 1.002 11 Y CA -0.880 57.264 58.100 0.074 0.000 1.068 11 Y CB 1.612 40.113 38.460 0.067 0.000 1.203 11 Y HN 0.560 nan 8.280 nan 0.000 0.443 12 L N 6.168 127.282 121.223 -0.183 0.000 2.259 12 L HA 0.816 5.156 4.340 0.000 0.000 0.288 12 L C -0.736 176.195 176.870 0.101 0.000 1.051 12 L CA -0.094 54.755 54.840 0.015 0.000 0.824 12 L CB 0.331 42.354 42.059 -0.060 0.000 1.206 12 L HN 0.704 nan 8.230 nan 0.000 0.429 13 A N 4.913 127.925 122.820 0.320 0.000 2.330 13 A HA 0.563 4.884 4.320 0.000 0.000 0.327 13 A C -0.653 176.960 177.584 0.048 0.000 1.155 13 A CA -0.591 51.623 52.037 0.294 0.000 0.803 13 A CB 0.972 20.157 19.000 0.309 0.000 1.208 13 A HN 0.696 nan 8.150 nan 0.000 0.477 14 Q N 2.456 122.154 119.800 -0.170 0.000 2.267 14 Q HA 0.465 4.805 4.340 0.000 0.000 0.255 14 Q C -0.596 175.193 176.000 -0.350 0.000 0.923 14 Q CA -0.449 54.944 55.803 -0.684 0.000 0.925 14 Q CB 0.541 28.892 28.738 -0.645 0.000 1.195 14 Q HN 0.697 nan 8.270 nan 0.000 0.417 15 I N 3.382 123.728 120.570 -0.374 0.000 2.845 15 I HA -0.106 4.064 4.170 0.000 0.000 0.296 15 I C 1.297 177.290 176.117 -0.207 0.000 1.216 15 I CA 1.740 62.866 61.300 -0.289 0.000 1.438 15 I CB 0.164 37.950 38.000 -0.356 0.000 1.342 15 I HN 1.117 nan 8.210 nan 0.000 0.577 16 G N 3.926 112.627 108.800 -0.165 0.000 2.194 16 G HA2 -0.190 3.770 3.960 0.000 0.000 0.236 16 G HA3 -0.190 3.770 3.960 0.000 0.000 0.236 16 G C -0.037 174.810 174.900 -0.089 0.000 0.987 16 G CA -0.316 44.716 45.100 -0.115 0.000 0.635 16 G HN 0.597 nan 8.290 nan 0.000 0.520 17 D N 0.056 120.403 120.400 -0.089 0.000 2.432 17 D HA 0.594 5.234 4.640 0.000 0.000 0.258 17 D C 0.149 176.411 176.300 -0.063 0.000 1.146 17 D CA 0.291 54.257 54.000 -0.057 0.000 1.015 17 D CB 1.424 42.210 40.800 -0.025 0.000 1.107 17 D HN 0.119 nan 8.370 nan 0.000 0.529 18 S N 0.083 115.751 115.700 -0.054 0.000 2.474 18 S HA 0.504 4.974 4.470 0.000 0.000 0.321 18 S C -0.953 173.591 174.600 -0.093 0.000 1.080 18 S CA -0.616 57.537 58.200 -0.079 0.000 1.106 18 S CB 0.165 63.323 63.200 -0.069 0.000 0.984 18 S HN 0.172 nan 8.310 nan 0.000 0.464 19 V N 4.371 124.192 119.914 -0.155 0.000 2.604 19 V HA 0.606 4.726 4.120 0.000 0.000 0.305 19 V C -0.161 175.740 176.094 -0.321 0.000 1.043 19 V CA -0.696 61.451 62.300 -0.256 0.000 0.888 19 V CB 2.185 33.804 31.823 -0.340 0.000 0.995 19 V HN 0.839 nan 8.190 nan 0.000 0.429 20 S N 4.530 120.027 115.700 -0.338 0.000 2.519 20 S HA 0.719 5.189 4.470 0.000 0.000 0.309 20 S C -0.942 173.454 174.600 -0.341 0.000 1.100 20 S CA -0.442 57.569 58.200 -0.315 0.000 1.059 20 S CB 1.299 64.373 63.200 -0.210 0.000 1.008 20 S HN 0.426 nan 8.310 nan 0.000 0.478 21 L N 3.714 124.714 121.223 -0.373 0.000 2.287 21 L HA 0.532 4.873 4.340 0.000 0.000 0.287 21 L C 0.670 177.473 176.870 -0.111 0.000 1.022 21 L CA -0.118 54.568 54.840 -0.257 0.000 0.814 21 L CB 1.323 43.170 42.059 -0.353 0.000 1.217 21 L HN 0.772 nan 8.230 nan 0.000 0.420 22 T N -0.333 114.236 114.554 0.025 0.000 2.895 22 T HA 0.640 4.990 4.350 0.000 0.000 0.283 22 T C -0.508 174.266 174.700 0.123 0.000 1.014 22 T CA -0.694 61.442 62.100 0.061 0.000 1.037 22 T CB 1.598 70.458 68.868 -0.014 0.000 1.006 22 T HN 0.604 nan 8.240 nan 0.000 0.468 23 c N 2.676 121.285 118.600 0.015 0.000 2.446 23 c HA 0.793 5.363 4.570 0.000 0.000 0.329 23 c C -0.326 173.618 174.090 -0.242 0.000 1.166 23 c CA -0.175 56.076 56.329 -0.130 0.000 1.341 23 c CB 0.357 42.668 42.510 -0.333 0.000 1.970 23 c HN 1.077 nan 8.230 nan 0.000 0.452 24 S N 2.327 118.009 115.700 -0.030 0.000 2.634 24 S HA 0.912 5.382 4.470 0.000 0.000 0.296 24 S C -0.363 174.363 174.600 0.210 0.000 1.104 24 S CA -0.485 57.771 58.200 0.093 0.000 0.920 24 S CB 2.183 65.417 63.200 0.056 0.000 1.111 24 S HN 0.956 nan 8.310 nan 0.000 0.493 25 T N -0.950 113.775 114.554 0.286 0.000 2.906 25 T HA 0.839 5.189 4.350 0.000 0.000 0.295 25 T C -0.854 173.966 174.700 0.200 0.000 1.075 25 T CA -0.831 61.415 62.100 0.242 0.000 1.005 25 T CB 1.564 70.635 68.868 0.340 0.000 1.136 25 T HN 0.678 nan 8.240 nan 0.000 0.498 26 T N -2.270 112.402 114.554 0.197 0.000 2.916 26 T HA 0.684 5.034 4.350 0.000 0.000 0.298 26 T C 0.846 175.683 174.700 0.228 0.000 1.031 26 T CA -0.108 62.088 62.100 0.160 0.000 0.993 26 T CB 1.068 69.997 68.868 0.101 0.000 1.045 26 T HN 2.187 nan 8.240 nan 0.000 0.454 27 G N 0.094 108.986 108.800 0.152 0.000 2.159 27 G HA2 -0.141 3.819 3.960 0.000 0.000 0.227 27 G HA3 -0.141 3.819 3.960 0.000 0.000 0.227 27 G C 0.094 174.999 174.900 0.008 0.000 0.986 27 G CA -0.195 44.978 45.100 0.122 0.000 0.651 27 G HN 1.332 nan 8.290 nan 0.000 0.523 28 c N 0.023 118.621 118.600 -0.003 0.000 2.481 28 c HA 0.720 5.291 4.570 0.000 0.000 0.324 28 c C 1.444 175.500 174.090 -0.056 0.000 1.170 28 c CA 0.184 56.429 56.329 -0.138 0.000 1.361 28 c CB 1.380 43.737 42.510 -0.255 0.000 1.977 28 c HN 0.543 nan 8.230 nan 0.000 0.459 29 E N 2.107 122.265 120.200 -0.070 0.000 2.028 29 E HA -0.048 4.302 4.350 0.000 0.000 0.190 29 E C 0.519 177.107 176.600 -0.020 0.000 0.984 29 E CA 0.951 57.333 56.400 -0.031 0.000 0.800 29 E CB 0.195 29.874 29.700 -0.035 0.000 0.758 29 E HN 0.598 nan 8.360 nan 0.000 0.448 30 S N 1.663 117.335 115.700 -0.046 0.000 2.259 30 S HA 0.315 4.786 4.470 0.000 0.000 0.181 30 S C -2.574 171.991 174.600 -0.059 0.000 1.589 30 S CA -1.480 56.705 58.200 -0.025 0.000 1.234 30 S CB 1.067 64.261 63.200 -0.011 0.000 1.119 30 S HN 0.161 nan 8.310 nan 0.000 0.458 31 P HA 0.375 nan 4.420 nan 0.000 0.276 31 P C -1.090 176.083 177.300 -0.210 0.000 1.244 31 P CA -0.539 62.421 63.100 -0.233 0.000 0.801 31 P CB 0.650 32.103 31.700 -0.411 0.000 1.006 32 F N 1.795 121.524 119.950 -0.368 0.000 2.403 32 F HA 0.458 4.986 4.527 0.000 0.000 0.355 32 F C -1.002 174.629 175.800 -0.281 0.000 1.119 32 F CA -1.152 56.712 58.000 -0.227 0.000 1.007 32 F CB 0.422 39.361 39.000 -0.102 0.000 1.194 32 F HN 0.077 nan 8.300 nan 0.000 0.443 33 F N 3.431 123.045 119.950 -0.559 0.000 2.371 33 F HA 0.523 5.050 4.527 0.000 0.000 0.329 33 F C 0.569 175.981 175.800 -0.647 0.000 1.107 33 F CA -0.306 57.408 58.000 -0.477 0.000 1.137 33 F CB 1.609 40.452 39.000 -0.262 0.000 1.214 33 F HN 0.430 nan 8.300 nan 0.000 0.536 34 S N 2.517 118.098 115.700 -0.199 0.000 2.649 34 S HA 0.475 4.945 4.470 0.000 0.000 0.274 34 S C -1.680 172.869 174.600 -0.086 0.000 1.176 34 S CA -0.680 57.464 58.200 -0.094 0.000 0.988 34 S CB 0.318 63.510 63.200 -0.014 0.000 1.071 34 S HN 0.533 nan 8.310 nan 0.000 0.478 35 W N 3.724 125.038 121.300 0.023 0.000 2.578 35 W HA 0.847 5.507 4.660 0.000 0.000 0.353 35 W C 0.574 177.134 176.519 0.068 0.000 1.088 35 W CA -0.481 56.897 57.345 0.055 0.000 1.235 35 W CB 1.192 30.678 29.460 0.044 0.000 1.362 35 W HN 0.921 nan 8.180 nan 0.000 0.592 36 R N -0.767 119.952 120.500 0.365 0.000 2.753 36 R HA 0.529 4.870 4.340 0.000 0.000 0.272 36 R C -1.075 175.299 176.300 0.123 0.000 1.034 36 R CA -0.877 55.340 56.100 0.195 0.000 0.869 36 R CB 0.774 31.139 30.300 0.107 0.000 1.264 36 R HN 0.423 nan 8.270 nan 0.000 0.481 37 T N -1.116 113.411 114.554 -0.044 0.000 2.927 37 T HA 0.171 4.521 4.350 0.000 0.000 0.281 37 T C 0.910 175.545 174.700 -0.109 0.000 0.998 37 T CA -0.814 61.156 62.100 -0.216 0.000 1.019 37 T CB 1.669 70.215 68.868 -0.536 0.000 1.061 37 T HN 0.572 nan 8.240 nan 0.000 0.518 38 Q N 0.562 120.310 119.800 -0.086 0.000 2.077 38 Q HA -0.108 4.232 4.340 0.000 0.000 0.206 38 Q C 2.035 178.021 176.000 -0.023 0.000 0.989 38 Q CA 1.999 57.786 55.803 -0.026 0.000 0.853 38 Q CB -0.437 28.301 28.738 0.001 0.000 0.907 38 Q HN 0.907 nan 8.270 nan 0.000 0.418 39 I N -2.006 118.543 120.570 -0.036 0.000 3.793 39 I HA 0.103 4.273 4.170 0.000 0.000 0.315 39 I C -0.622 175.472 176.117 -0.039 0.000 1.275 39 I CA -0.130 61.158 61.300 -0.019 0.000 1.214 39 I CB -0.002 38.007 38.000 0.014 0.000 1.018 39 I HN -0.097 nan 8.210 nan 0.000 0.439 40 D N 3.302 123.659 120.400 -0.071 0.000 3.729 40 D HA -0.119 4.521 4.640 0.000 0.000 0.242 40 D C -0.147 176.113 176.300 -0.066 0.000 1.091 40 D CA 1.181 55.147 54.000 -0.057 0.000 1.096 40 D CB -0.461 40.330 40.800 -0.016 0.000 0.901 40 D HN 0.686 nan 8.370 nan 0.000 0.416 41 S N -0.051 115.574 115.700 -0.123 0.000 2.618 41 S HA 0.810 5.280 4.470 0.000 0.000 0.277 41 S C -2.852 171.699 174.600 -0.083 0.000 1.138 41 S CA -1.270 56.873 58.200 -0.095 0.000 0.844 41 S CB 2.880 66.010 63.200 -0.115 0.000 1.127 41 S HN 0.014 nan 8.310 nan 0.000 0.474 42 P HA 0.088 nan 4.420 nan 0.000 0.261 42 P C 0.739 178.056 177.300 0.028 0.000 1.173 42 P CA -0.137 62.970 63.100 0.012 0.000 0.760 42 P CB 0.329 32.046 31.700 0.027 0.000 0.783 43 L N 1.763 123.026 121.223 0.068 0.000 2.131 43 L HA -0.167 4.173 4.340 0.000 0.000 0.210 43 L C 0.688 177.646 176.870 0.146 0.000 1.092 43 L CA 0.861 55.802 54.840 0.169 0.000 0.759 43 L CB -0.809 41.315 42.059 0.109 0.000 0.903 43 L HN 0.488 nan 8.230 nan 0.000 0.435 44 N N 0.565 119.302 118.700 0.061 0.000 2.740 44 N HA -0.130 4.610 4.740 0.000 0.000 0.248 44 N C -0.012 175.479 175.510 -0.033 0.000 1.062 44 N CA 1.007 54.077 53.050 0.034 0.000 0.704 44 N CB -1.474 37.063 38.487 0.083 0.000 0.968 44 N HN 0.566 nan 8.380 nan 0.000 0.547 45 G N -0.678 108.071 108.800 -0.086 0.000 2.677 45 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 45 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 45 G C -1.401 173.392 174.900 -0.179 0.000 1.435 45 G CA -0.778 44.212 45.100 -0.185 0.000 0.826 45 G HN 0.163 nan 8.290 nan 0.000 0.491 46 K N 0.780 121.056 120.400 -0.207 0.000 2.235 46 K HA 0.610 4.930 4.320 0.000 0.000 0.266 46 K C -0.694 175.770 176.600 -0.227 0.000 0.980 46 K CA -0.508 55.677 56.287 -0.170 0.000 0.849 46 K CB 1.671 34.093 32.500 -0.129 0.000 1.098 46 K HN 0.231 nan 8.250 nan 0.000 0.445 47 V N 3.269 123.075 119.914 -0.180 0.000 2.509 47 V HA 0.307 4.427 4.120 0.000 0.000 0.284 47 V C -0.232 175.807 176.094 -0.092 0.000 1.047 47 V CA -0.408 61.785 62.300 -0.177 0.000 0.952 47 V CB 1.598 33.373 31.823 -0.079 0.000 0.988 47 V HN 0.865 nan 8.190 nan 0.000 0.469 48 T N 4.143 118.645 114.554 -0.085 0.000 3.077 48 T HA 0.299 4.649 4.350 0.000 0.000 0.359 48 T C -0.263 174.425 174.700 -0.021 0.000 1.108 48 T CA -0.471 61.601 62.100 -0.046 0.000 1.170 48 T CB -0.037 68.792 68.868 -0.065 0.000 1.045 48 T HN 0.700 nan 8.240 nan 0.000 0.505 49 N N 2.740 121.455 118.700 0.025 0.000 2.411 49 N HA 0.281 5.021 4.740 0.000 0.000 0.259 49 N C -0.210 175.340 175.510 0.067 0.000 1.103 49 N CA -0.280 52.809 53.050 0.064 0.000 0.954 49 N CB 1.139 39.713 38.487 0.144 0.000 1.085 49 N HN 0.566 nan 8.380 nan 0.000 0.485 50 E N 2.690 122.923 120.200 0.055 0.000 2.373 50 E HA 0.320 4.670 4.350 0.000 0.000 0.251 50 E C 0.515 177.166 176.600 0.084 0.000 0.923 50 E CA -0.463 55.970 56.400 0.056 0.000 0.798 50 E CB 0.441 30.154 29.700 0.022 0.000 1.303 50 E HN 0.723 nan 8.360 nan 0.000 0.412 51 G N 3.172 112.037 108.800 0.109 0.000 2.557 51 G HA2 -0.393 3.567 3.960 0.000 0.000 0.292 51 G HA3 -0.393 3.567 3.960 0.000 0.000 0.292 51 G C 0.695 175.716 174.900 0.202 0.000 1.162 51 G CA 0.520 45.692 45.100 0.120 0.000 0.964 51 G HN 0.860 nan 8.290 nan 0.000 0.541 52 T N -1.844 112.833 114.554 0.204 0.000 3.243 52 T HA 0.594 4.944 4.350 0.000 0.000 0.264 52 T C 0.151 175.046 174.700 0.325 0.000 1.000 52 T CA 0.992 63.289 62.100 0.330 0.000 0.901 52 T CB 0.438 69.436 68.868 0.216 0.000 1.083 52 T HN 0.891 nan 8.240 nan 0.000 0.559 53 T N 1.445 116.075 114.554 0.127 0.000 2.991 53 T HA 0.582 4.932 4.350 0.000 0.000 0.303 53 T C -1.014 173.467 174.700 -0.364 0.000 1.015 53 T CA -0.628 61.364 62.100 -0.179 0.000 1.007 53 T CB 1.925 70.753 68.868 -0.066 0.000 1.034 53 T HN 0.218 nan 8.240 nan 0.000 0.446 54 S N 2.052 117.314 115.700 -0.729 0.000 2.472 54 S HA 0.740 5.210 4.470 0.000 0.000 0.303 54 S C -0.713 173.831 174.600 -0.094 0.000 1.099 54 S CA -0.414 57.533 58.200 -0.422 0.000 1.077 54 S CB 0.895 63.720 63.200 -0.625 0.000 1.031 54 S HN 0.636 nan 8.310 nan 0.000 0.487 55 T N 5.028 119.536 114.554 -0.077 0.000 2.847 55 T HA 0.391 4.741 4.350 0.000 0.000 0.291 55 T C -1.106 173.377 174.700 -0.362 0.000 0.998 55 T CA -0.407 61.596 62.100 -0.162 0.000 0.967 55 T CB 1.022 69.802 68.868 -0.147 0.000 0.954 55 T HN 0.542 nan 8.240 nan 0.000 0.441 56 L N 4.321 125.127 121.223 -0.694 0.000 2.257 56 L HA 0.563 4.903 4.340 0.000 0.000 0.290 56 L C -0.245 176.258 176.870 -0.612 0.000 1.044 56 L CA 0.294 54.581 54.840 -0.921 0.000 0.810 56 L CB 0.674 41.721 42.059 -1.685 0.000 1.193 56 L HN 0.575 nan 8.230 nan 0.000 0.425 57 T N 6.732 121.023 114.554 -0.438 0.000 2.772 57 T HA 0.512 4.862 4.350 0.000 0.000 0.288 57 T C -0.097 174.428 174.700 -0.290 0.000 0.994 57 T CA -0.263 61.640 62.100 -0.328 0.000 0.951 57 T CB 0.733 69.464 68.868 -0.229 0.000 0.933 57 T HN 0.517 nan 8.240 nan 0.000 0.447 58 M N 3.898 123.325 119.600 -0.289 0.000 2.088 58 M HA 0.409 4.889 4.480 0.000 0.000 0.346 58 M C 0.092 176.296 176.300 -0.160 0.000 1.111 58 M CA -0.327 54.842 55.300 -0.219 0.000 1.017 58 M CB 0.796 33.258 32.600 -0.231 0.000 1.568 58 M HN 0.542 nan 8.290 nan 0.000 0.445 59 N N 4.414 123.040 118.700 -0.123 0.000 2.616 59 N HA 0.429 5.169 4.740 0.000 0.000 0.281 59 N C -2.847 172.617 175.510 -0.077 0.000 1.145 59 N CA -0.959 52.033 53.050 -0.097 0.000 0.919 59 N CB 2.017 40.448 38.487 -0.094 0.000 1.509 59 N HN 0.447 nan 8.380 nan 0.000 0.537 60 P HA 0.283 nan 4.420 nan 0.000 0.282 60 P C -0.379 176.865 177.300 -0.093 0.000 1.259 60 P CA -0.452 62.599 63.100 -0.081 0.000 0.826 60 P CB 1.505 33.159 31.700 -0.076 0.000 1.064 61 V N 1.494 121.344 119.914 -0.106 0.000 2.740 61 V HA 0.317 4.437 4.120 0.000 0.000 0.303 61 V C 1.095 177.091 176.094 -0.165 0.000 1.054 61 V CA 0.571 62.803 62.300 -0.114 0.000 1.106 61 V CB 0.403 32.164 31.823 -0.103 0.000 0.957 61 V HN 0.998 nan 8.190 nan 0.000 0.486 62 S N 3.239 118.840 115.700 -0.164 0.000 2.819 62 S HA 0.556 5.026 4.470 0.000 0.000 0.299 62 S C 0.176 174.614 174.600 -0.270 0.000 1.192 62 S CA -0.637 57.400 58.200 -0.271 0.000 0.847 62 S CB 0.812 63.939 63.200 -0.122 0.000 1.224 62 S HN 0.219 nan 8.310 nan 0.000 0.537 63 F N 1.297 121.188 119.950 -0.098 0.000 2.451 63 F HA 0.204 4.732 4.527 0.000 0.000 0.299 63 F C 2.470 178.217 175.800 -0.089 0.000 1.101 63 F CA 1.113 59.029 58.000 -0.140 0.000 1.436 63 F CB -0.693 38.192 39.000 -0.191 0.000 1.074 63 F HN 0.802 nan 8.300 nan 0.000 0.553 64 G N -0.552 108.324 108.800 0.125 0.000 2.650 64 G HA2 -0.171 3.789 3.960 0.000 0.000 0.214 64 G HA3 -0.171 3.789 3.960 0.000 0.000 0.214 64 G C 1.157 176.201 174.900 0.240 0.000 1.136 64 G CA 0.271 45.471 45.100 0.167 0.000 0.789 64 G HN 0.387 nan 8.290 nan 0.000 0.536 65 N N -0.193 118.607 118.700 0.166 0.000 2.280 65 N HA 0.086 4.826 4.740 0.000 0.000 0.192 65 N C 0.613 176.260 175.510 0.228 0.000 1.109 65 N CA -0.138 53.092 53.050 0.300 0.000 0.855 65 N CB 0.508 39.092 38.487 0.161 0.000 0.974 65 N HN 0.286 nan 8.380 nan 0.000 0.482 66 E N 1.837 122.015 120.200 -0.036 0.000 1.972 66 E HA 0.019 4.369 4.350 0.000 0.000 0.292 66 E C -0.677 175.701 176.600 -0.370 0.000 1.193 66 E CA -0.008 56.333 56.400 -0.100 0.000 1.228 66 E CB -0.160 29.519 29.700 -0.035 0.000 1.167 66 E HN 0.302 nan 8.360 nan 0.000 0.479 67 H N -0.348 118.707 119.070 -0.026 0.000 2.959 67 H HA 0.304 4.860 4.556 0.000 0.000 0.296 67 H C -0.782 174.444 175.328 -0.169 0.000 1.421 67 H CA -1.050 54.885 56.048 -0.187 0.000 1.206 67 H CB 1.764 31.244 29.762 -0.471 0.000 1.891 67 H HN 0.031 nan 8.280 nan 0.000 0.573 68 S N 1.157 116.846 115.700 -0.018 0.000 2.461 68 S HA 0.279 4.749 4.470 0.000 0.000 0.322 68 S C -0.817 173.763 174.600 -0.034 0.000 1.063 68 S CA -0.566 57.655 58.200 0.035 0.000 1.120 68 S CB -0.466 62.766 63.200 0.054 0.000 0.968 68 S HN 0.232 nan 8.310 nan 0.000 0.467 69 Y N 2.657 123.066 120.300 0.182 0.000 2.377 69 Y HA 0.332 4.882 4.550 0.000 0.000 0.330 69 Y C 0.271 176.312 175.900 0.235 0.000 1.108 69 Y CA -0.396 57.843 58.100 0.232 0.000 1.308 69 Y CB 0.411 39.040 38.460 0.281 0.000 1.216 69 Y HN 0.444 nan 8.280 nan 0.000 0.518 70 L N 4.555 125.971 121.223 0.321 0.000 2.298 70 L HA 0.368 4.708 4.340 0.000 0.000 0.284 70 L C -0.553 176.298 176.870 -0.031 0.000 1.013 70 L CA -0.583 54.333 54.840 0.126 0.000 0.824 70 L CB 1.061 43.157 42.059 0.062 0.000 1.221 70 L HN 0.712 nan 8.230 nan 0.000 0.418 71 c N 3.000 121.397 118.600 -0.339 0.000 2.369 71 c HA 0.688 5.258 4.570 0.000 0.000 0.358 71 c C 0.439 174.299 174.090 -0.383 0.000 1.274 71 c CA -0.055 55.775 56.329 -0.831 0.000 1.935 71 c CB 0.364 42.147 42.510 -1.211 0.000 2.431 71 c HN 0.827 nan 8.230 nan 0.000 0.545 72 T N 5.290 119.659 114.554 -0.309 0.000 2.840 72 T HA 0.672 5.022 4.350 0.000 0.000 0.287 72 T C -0.395 174.250 174.700 -0.091 0.000 0.991 72 T CA -0.160 61.861 62.100 -0.131 0.000 0.964 72 T CB 1.338 70.169 68.868 -0.061 0.000 0.954 72 T HN 1.040 nan 8.240 nan 0.000 0.438 73 A N 3.009 125.791 122.820 -0.063 0.000 2.287 73 A HA 0.716 5.036 4.320 0.000 0.000 0.317 73 A C 0.156 177.751 177.584 0.018 0.000 1.220 73 A CA -0.656 51.301 52.037 -0.134 0.000 0.835 73 A CB 0.618 19.548 19.000 -0.117 0.000 1.180 73 A HN 0.672 nan 8.150 nan 0.000 0.500 74 T N 1.483 116.033 114.554 -0.007 0.000 2.794 74 T HA 0.407 4.757 4.350 0.000 0.000 0.280 74 T C -0.744 173.941 174.700 -0.025 0.000 0.987 74 T CA -0.205 61.932 62.100 0.062 0.000 0.993 74 T CB 0.926 69.857 68.868 0.105 0.000 0.939 74 T HN 0.726 nan 8.240 nan 0.000 0.449 75 c N 5.207 123.748 118.600 -0.099 0.000 2.521 75 c HA 0.460 5.030 4.570 0.000 0.000 0.291 75 c C 1.005 174.965 174.090 -0.217 0.000 1.074 75 c CA -0.178 55.977 56.329 -0.289 0.000 1.495 75 c CB -2.213 39.823 42.510 -0.789 0.000 1.862 75 c HN 1.153 nan 8.230 nan 0.000 0.418 76 E N 1.574 121.692 120.200 -0.136 0.000 3.397 76 E HA -0.313 4.037 4.350 0.000 0.000 0.365 76 E C 1.180 177.737 176.600 -0.072 0.000 1.403 76 E CA 2.036 58.374 56.400 -0.103 0.000 1.492 76 E CB -1.563 28.068 29.700 -0.114 0.000 1.589 76 E HN 0.790 nan 8.360 nan 0.000 0.428 77 S N 0.999 116.660 115.700 -0.064 0.000 2.512 77 S HA 0.239 4.709 4.470 0.000 0.000 0.216 77 S C 0.611 175.210 174.600 -0.002 0.000 1.006 77 S CA -0.197 57.985 58.200 -0.031 0.000 0.915 77 S CB 0.316 63.500 63.200 -0.027 0.000 0.824 77 S HN 0.202 nan 8.310 nan 0.000 0.497 78 R N 1.444 121.945 120.500 0.002 0.000 2.368 78 R HA 0.584 4.925 4.340 0.000 0.000 0.302 78 R C -0.752 175.650 176.300 0.170 0.000 1.002 78 R CA -0.348 55.809 56.100 0.094 0.000 0.929 78 R CB 1.089 31.480 30.300 0.152 0.000 1.073 78 R HN 0.201 nan 8.270 nan 0.000 0.464 79 K N 2.872 123.366 120.400 0.156 0.000 2.316 79 K HA 0.537 4.858 4.320 0.000 0.000 0.251 79 K C -0.834 175.811 176.600 0.075 0.000 0.934 79 K CA -0.681 55.681 56.287 0.126 0.000 0.802 79 K CB 2.006 34.543 32.500 0.062 0.000 1.171 79 K HN 0.262 nan 8.250 nan 0.000 0.426 80 L N 1.531 122.760 121.223 0.010 0.000 2.401 80 L HA 0.479 4.819 4.340 0.000 0.000 0.266 80 L C -0.779 176.040 176.870 -0.085 0.000 0.991 80 L CA -0.733 54.043 54.840 -0.107 0.000 0.818 80 L CB 2.391 44.260 42.059 -0.318 0.000 1.321 80 L HN 0.696 nan 8.230 nan 0.000 0.413 81 E N 2.619 122.770 120.200 -0.083 0.000 2.317 81 E HA 0.543 4.893 4.350 0.000 0.000 0.270 81 E C -1.536 175.019 176.600 -0.075 0.000 0.885 81 E CA -0.779 55.576 56.400 -0.074 0.000 0.760 81 E CB 2.767 32.441 29.700 -0.043 0.000 1.227 81 E HN 0.432 nan 8.360 nan 0.000 0.434 82 K N 1.880 122.231 120.400 -0.081 0.000 2.571 82 K HA 0.471 4.791 4.320 0.000 0.000 0.252 82 K C -1.147 175.436 176.600 -0.029 0.000 0.956 82 K CA -0.564 55.691 56.287 -0.053 0.000 0.822 82 K CB 1.715 34.178 32.500 -0.063 0.000 1.286 82 K HN 0.593 nan 8.250 nan 0.000 0.439 83 G N 3.011 111.824 108.800 0.022 0.000 2.461 83 G HA2 0.732 4.692 3.960 0.000 0.000 0.329 83 G HA3 0.732 4.692 3.960 0.000 0.000 0.329 83 G C -0.849 174.124 174.900 0.122 0.000 1.170 83 G CA -0.710 44.438 45.100 0.081 0.000 0.935 83 G HN 0.502 nan 8.290 nan 0.000 0.492 84 I N 0.265 120.953 120.570 0.198 0.000 2.500 84 I HA 0.197 4.367 4.170 0.000 0.000 0.286 84 I C -0.285 175.975 176.117 0.238 0.000 1.063 84 I CA -0.471 60.957 61.300 0.213 0.000 1.062 84 I CB 2.330 40.483 38.000 0.255 0.000 1.223 84 I HN 0.422 nan 8.210 nan 0.000 0.435 85 Q N 5.792 125.702 119.800 0.183 0.000 2.307 85 Q HA 0.395 4.735 4.340 0.000 0.000 0.259 85 Q C -1.364 174.763 176.000 0.213 0.000 0.998 85 Q CA -0.347 55.559 55.803 0.171 0.000 0.923 85 Q CB 1.347 30.154 28.738 0.116 0.000 1.196 85 Q HN 0.498 nan 8.270 nan 0.000 0.416 86 V N 5.254 125.319 119.914 0.251 0.000 2.370 86 V HA 0.299 4.419 4.120 0.000 0.000 0.279 86 V C -0.367 175.853 176.094 0.210 0.000 1.029 86 V CA -0.447 62.018 62.300 0.275 0.000 0.870 86 V CB 1.448 33.482 31.823 0.351 0.000 0.984 86 V HN 0.800 nan 8.190 nan 0.000 0.451 87 E N 5.079 125.402 120.200 0.205 0.000 2.199 87 E HA 0.626 4.976 4.350 0.000 0.000 0.269 87 E C -0.741 175.994 176.600 0.225 0.000 0.899 87 E CA -0.630 55.879 56.400 0.181 0.000 0.772 87 E CB 2.789 32.570 29.700 0.136 0.000 1.155 87 E HN 0.721 nan 8.360 nan 0.000 0.408 88 I N -0.345 120.367 120.570 0.238 0.000 2.863 88 I HA 0.717 4.887 4.170 0.000 0.000 0.311 88 I C -0.924 175.418 176.117 0.375 0.000 1.026 88 I CA -1.099 60.336 61.300 0.225 0.000 1.077 88 I CB 1.325 39.366 38.000 0.067 0.000 1.262 88 I HN 0.576 nan 8.210 nan 0.000 0.461 89 Y N 1.052 121.452 120.300 0.166 0.000 2.604 89 Y HA 0.695 5.245 4.550 0.000 0.000 0.331 89 Y C -1.462 174.542 175.900 0.174 0.000 1.158 89 Y CA -1.087 57.132 58.100 0.197 0.000 1.056 89 Y CB 1.181 39.684 38.460 0.072 0.000 1.330 89 Y HN 0.679 nan 8.280 nan 0.000 0.457 90 S N 3.294 119.144 115.700 0.250 0.000 2.659 90 S HA 0.717 5.187 4.470 0.000 0.000 0.312 90 S C -2.002 172.841 174.600 0.404 0.000 1.114 90 S CA -0.359 57.942 58.200 0.168 0.000 1.063 90 S CB 0.421 63.728 63.200 0.179 0.000 0.996 90 S HN 0.695 nan 8.310 nan 0.000 0.478 91 F N 7.950 127.993 119.950 0.155 0.000 2.599 91 F HA 0.405 4.932 4.527 0.000 0.000 0.367 91 F C -2.141 173.721 175.800 0.104 0.000 1.517 91 F CA -1.812 56.288 58.000 0.167 0.000 1.090 91 F CB 1.204 40.352 39.000 0.247 0.000 1.758 91 F HN 0.411 nan 8.300 nan 0.000 0.550 92 P HA -0.087 nan 4.420 nan 0.000 0.215 92 P C -0.410 176.825 177.300 -0.107 0.000 1.157 92 P CA 1.276 64.362 63.100 -0.023 0.000 0.859 92 P CB 0.496 32.196 31.700 0.001 0.000 0.786 93 K N -0.602 119.717 120.400 -0.136 0.000 2.395 93 K HA 0.404 4.724 4.320 0.000 0.000 0.247 93 K C -0.628 175.840 176.600 -0.220 0.000 0.973 93 K CA -1.004 55.193 56.287 -0.150 0.000 0.828 93 K CB 1.320 33.778 32.500 -0.070 0.000 1.272 93 K HN -0.264 nan 8.250 nan 0.000 0.439 94 D N 1.903 122.200 120.400 -0.171 0.000 2.368 94 D HA 0.176 4.816 4.640 0.000 0.000 0.240 94 D C -2.096 174.154 176.300 -0.084 0.000 1.169 94 D CA -1.020 52.889 54.000 -0.151 0.000 0.906 94 D CB 0.341 41.079 40.800 -0.105 0.000 1.187 94 D HN 0.291 nan 8.370 nan 0.000 0.435 95 P HA 0.202 nan 4.420 nan 0.000 0.274 95 P C -0.633 176.651 177.300 -0.027 0.000 1.246 95 P CA -0.223 62.875 63.100 -0.004 0.000 0.795 95 P CB 0.811 32.526 31.700 0.026 0.000 1.006 96 E N 0.624 120.812 120.200 -0.019 0.000 2.210 96 E HA 0.437 4.787 4.350 0.000 0.000 0.266 96 E C -0.639 175.860 176.600 -0.169 0.000 0.883 96 E CA -0.600 55.730 56.400 -0.118 0.000 0.761 96 E CB 1.538 31.180 29.700 -0.097 0.000 1.156 96 E HN 0.329 nan 8.360 nan 0.000 0.412 97 I N 3.027 123.445 120.570 -0.254 0.000 2.321 97 I HA 0.240 4.410 4.170 0.000 0.000 0.291 97 I C -0.647 175.291 176.117 -0.298 0.000 0.998 97 I CA -0.516 60.681 61.300 -0.171 0.000 1.227 97 I CB 0.654 38.603 38.000 -0.085 0.000 1.368 97 I HN 0.414 nan 8.210 nan 0.000 0.466 98 H N 6.221 125.308 119.070 0.027 0.000 2.587 98 H HA 0.497 5.053 4.556 0.000 0.000 0.325 98 H C -0.779 174.572 175.328 0.039 0.000 1.012 98 H CA -0.532 55.534 56.048 0.029 0.000 1.213 98 H CB 1.351 31.128 29.762 0.024 0.000 1.431 98 H HN 0.405 nan 8.280 nan 0.000 0.492 99 L N 2.306 123.611 121.223 0.137 0.000 2.276 99 L HA 0.160 4.500 4.340 0.000 0.000 0.286 99 L C 1.252 178.178 176.870 0.094 0.000 1.061 99 L CA -0.428 54.475 54.840 0.106 0.000 0.807 99 L CB 1.426 43.531 42.059 0.078 0.000 1.177 99 L HN 0.753 nan 8.230 nan 0.000 0.429 100 S N 0.957 116.703 115.700 0.077 0.000 2.500 100 S HA 0.100 4.570 4.470 0.000 0.000 0.239 100 S C 0.756 175.379 174.600 0.038 0.000 0.989 100 S CA 0.414 58.645 58.200 0.052 0.000 0.951 100 S CB -0.113 63.110 63.200 0.038 0.000 0.759 100 S HN 0.923 nan 8.310 nan 0.000 0.523 101 G N 0.970 109.793 108.800 0.039 0.000 2.428 101 G HA2 0.497 4.457 3.960 0.000 0.000 0.305 101 G HA3 0.497 4.457 3.960 0.000 0.000 0.305 101 G C -3.383 171.540 174.900 0.038 0.000 1.260 101 G CA -0.661 44.459 45.100 0.033 0.000 0.853 101 G HN 0.199 nan 8.290 nan 0.000 0.480 102 P HA 0.499 nan 4.420 nan 0.000 0.281 102 P C -0.650 176.670 177.300 0.034 0.000 1.249 102 P CA -0.420 62.725 63.100 0.075 0.000 0.810 102 P CB 1.631 33.404 31.700 0.122 0.000 1.008 103 L N 2.301 123.518 121.223 -0.010 0.000 2.325 103 L HA 0.256 4.596 4.340 0.000 0.000 0.284 103 L C 0.875 177.696 176.870 -0.083 0.000 1.089 103 L CA 0.406 55.185 54.840 -0.101 0.000 0.836 103 L CB -0.190 41.760 42.059 -0.181 0.000 1.184 103 L HN 0.307 nan 8.230 nan 0.000 0.444 104 E N 3.010 123.176 120.200 -0.057 0.000 2.244 104 E HA 0.421 4.771 4.350 0.000 0.000 0.260 104 E C -0.544 176.024 176.600 -0.053 0.000 0.884 104 E CA -0.830 55.564 56.400 -0.011 0.000 0.777 104 E CB 1.969 31.688 29.700 0.032 0.000 1.197 104 E HN 0.669 nan 8.360 nan 0.000 0.416 105 A N 2.234 125.030 122.820 -0.041 0.000 2.580 105 A HA 0.303 4.623 4.320 0.000 0.000 0.244 105 A C 1.354 178.914 177.584 -0.040 0.000 1.045 105 A CA 1.368 53.378 52.037 -0.044 0.000 0.761 105 A CB -0.487 18.503 19.000 -0.017 0.000 0.962 105 A HN 0.966 nan 8.150 nan 0.000 0.512 106 G N 2.148 110.913 108.800 -0.057 0.000 2.284 106 G HA2 -0.220 3.740 3.960 0.000 0.000 0.230 106 G HA3 -0.220 3.740 3.960 0.000 0.000 0.230 106 G C 0.303 175.166 174.900 -0.060 0.000 1.021 106 G CA 0.486 45.559 45.100 -0.045 0.000 0.619 106 G HN 0.836 nan 8.290 nan 0.000 0.510 107 K N 2.634 122.988 120.400 -0.076 0.000 2.253 107 K HA 0.418 4.738 4.320 0.000 0.000 0.277 107 K C -2.375 174.144 176.600 -0.135 0.000 1.053 107 K CA -1.687 54.552 56.287 -0.080 0.000 0.892 107 K CB 2.114 34.582 32.500 -0.053 0.000 1.102 107 K HN 0.189 nan 8.250 nan 0.000 0.469 108 P HA 0.047 nan 4.420 nan 0.000 0.266 108 P C -0.504 176.703 177.300 -0.155 0.000 1.195 108 P CA 0.170 63.176 63.100 -0.157 0.000 0.768 108 P CB 1.007 32.660 31.700 -0.079 0.000 0.838 109 I N 0.966 121.407 120.570 -0.215 0.000 3.074 109 I HA 0.362 4.533 4.170 0.000 0.000 0.310 109 I C -0.834 175.274 176.117 -0.016 0.000 1.153 109 I CA -0.713 60.511 61.300 -0.127 0.000 0.993 109 I CB 2.616 40.505 38.000 -0.185 0.000 1.237 109 I HN 0.172 nan 8.210 nan 0.000 0.443 110 T N 4.346 118.927 114.554 0.045 0.000 2.786 110 T HA 0.492 4.842 4.350 0.000 0.000 0.283 110 T C -0.667 174.110 174.700 0.129 0.000 0.992 110 T CA -0.346 61.813 62.100 0.099 0.000 0.954 110 T CB 1.482 70.389 68.868 0.064 0.000 0.934 110 T HN 0.236 nan 8.240 nan 0.000 0.440 111 V N 3.531 123.546 119.914 0.168 0.000 2.612 111 V HA 0.627 4.747 4.120 0.000 0.000 0.301 111 V C 0.072 176.231 176.094 0.108 0.000 1.046 111 V CA -0.804 61.582 62.300 0.143 0.000 0.946 111 V CB 1.740 33.641 31.823 0.130 0.000 1.003 111 V HN 0.756 nan 8.190 nan 0.000 0.459 112 K N 2.548 123.019 120.400 0.118 0.000 2.601 112 K HA 0.531 4.851 4.320 0.000 0.000 0.249 112 K C -1.541 175.146 176.600 0.146 0.000 0.966 112 K CA -0.333 56.027 56.287 0.122 0.000 0.827 112 K CB 1.593 34.165 32.500 0.120 0.000 1.178 112 K HN 0.831 nan 8.250 nan 0.000 0.437 113 c N 3.772 122.437 118.600 0.110 0.000 2.329 113 c HA 0.788 5.358 4.570 0.000 0.000 0.329 113 c C -0.502 173.661 174.090 0.121 0.000 1.275 113 c CA -0.090 56.298 56.329 0.099 0.000 1.726 113 c CB 0.007 42.554 42.510 0.062 0.000 2.291 113 c HN 0.851 nan 8.230 nan 0.000 0.514 114 S N 4.451 120.227 115.700 0.126 0.000 2.570 114 S HA 0.859 5.329 4.470 0.000 0.000 0.286 114 S C -1.312 173.342 174.600 0.090 0.000 1.099 114 S CA -0.646 57.620 58.200 0.110 0.000 0.913 114 S CB 1.482 64.750 63.200 0.113 0.000 1.085 114 S HN 0.783 nan 8.310 nan 0.000 0.480 115 V N 1.027 120.989 119.914 0.080 0.000 2.588 115 V HA 0.848 4.968 4.120 0.000 0.000 0.304 115 V C 0.259 176.393 176.094 0.067 0.000 1.042 115 V CA -0.674 61.680 62.300 0.091 0.000 0.877 115 V CB 1.175 33.101 31.823 0.172 0.000 0.996 115 V HN 1.264 nan 8.190 nan 0.000 0.425 116 A N 2.471 125.329 122.820 0.063 0.000 2.306 116 A HA 0.726 5.047 4.320 0.000 0.000 0.330 116 A C -0.110 177.526 177.584 0.087 0.000 1.146 116 A CA -0.413 51.656 52.037 0.054 0.000 0.827 116 A CB 0.278 19.300 19.000 0.038 0.000 1.178 116 A HN 0.989 nan 8.150 nan 0.000 0.490 117 D N -0.246 120.206 120.400 0.087 0.000 3.038 117 D HA -0.114 4.526 4.640 0.000 0.000 0.229 117 D C -0.691 175.730 176.300 0.202 0.000 1.182 117 D CA 1.046 55.122 54.000 0.127 0.000 0.852 117 D CB -1.371 39.486 40.800 0.095 0.000 0.932 117 D HN 0.330 nan 8.370 nan 0.000 0.406 118 V N 1.508 121.564 119.914 0.236 0.000 2.540 118 V HA 0.632 4.752 4.120 0.000 0.000 0.302 118 V C -0.386 175.946 176.094 0.396 0.000 1.035 118 V CA -0.815 61.669 62.300 0.307 0.000 0.873 118 V CB 2.203 34.181 31.823 0.258 0.000 0.992 118 V HN 0.327 nan 8.190 nan 0.000 0.428 119 Y N 6.903 127.346 120.300 0.238 0.000 2.442 119 Y HA 0.622 5.172 4.550 0.000 0.000 0.330 119 Y C -2.889 173.116 175.900 0.175 0.000 1.100 119 Y CA -1.920 56.317 58.100 0.227 0.000 1.034 119 Y CB 3.211 41.860 38.460 0.315 0.000 1.285 119 Y HN 0.472 nan 8.280 nan 0.000 0.440 120 P HA 0.176 nan 4.420 nan 0.000 0.292 120 P C 0.159 177.262 177.300 -0.329 0.000 1.287 120 P CA -0.336 62.206 63.100 -0.931 0.000 0.800 120 P CB 0.740 31.841 31.700 -0.997 0.000 0.945 121 F N 1.807 121.681 119.950 -0.126 0.000 2.699 121 F HA -0.002 4.525 4.527 0.000 0.000 0.298 121 F C 1.234 177.068 175.800 0.056 0.000 1.154 121 F CA 0.402 58.381 58.000 -0.035 0.000 1.457 121 F CB -1.106 37.846 39.000 -0.081 0.000 1.106 121 F HN 0.161 nan 8.300 nan 0.000 0.585 122 D N 0.058 120.336 120.400 -0.204 0.000 2.349 122 D HA -0.067 4.573 4.640 0.000 0.000 0.224 122 D C 1.147 177.447 176.300 0.000 0.000 1.029 122 D CA 0.184 54.158 54.000 -0.042 0.000 0.879 122 D CB -0.241 40.448 40.800 -0.185 0.000 0.906 122 D HN 0.276 nan 8.370 nan 0.000 0.528 123 R N 0.109 120.605 120.500 -0.007 0.000 2.596 123 R HA 0.256 4.596 4.340 0.000 0.000 0.369 123 R C -0.327 176.011 176.300 0.062 0.000 1.042 123 R CA -0.562 55.547 56.100 0.016 0.000 1.120 123 R CB 0.282 30.540 30.300 -0.071 0.000 1.353 123 R HN 0.181 nan 8.270 nan 0.000 0.564 124 L N 0.987 122.296 121.223 0.143 0.000 2.309 124 L HA 0.415 4.755 4.340 0.000 0.000 0.282 124 L C -0.442 176.570 176.870 0.237 0.000 1.036 124 L CA -0.160 54.777 54.840 0.162 0.000 0.806 124 L CB 1.449 43.670 42.059 0.269 0.000 1.220 124 L HN 0.024 nan 8.230 nan 0.000 0.429 125 E N 4.898 125.186 120.200 0.145 0.000 2.246 125 E HA 0.490 4.840 4.350 0.000 0.000 0.266 125 E C -1.648 175.023 176.600 0.117 0.000 0.880 125 E CA -0.541 55.934 56.400 0.126 0.000 0.762 125 E CB 1.402 31.220 29.700 0.197 0.000 1.180 125 E HN 0.649 nan 8.360 nan 0.000 0.416 126 I N 3.614 124.246 120.570 0.103 0.000 2.406 126 I HA 0.344 4.514 4.170 0.000 0.000 0.290 126 I C -0.896 175.250 176.117 0.048 0.000 0.999 126 I CA -0.883 60.484 61.300 0.112 0.000 1.124 126 I CB 1.672 39.781 38.000 0.181 0.000 1.289 126 I HN 0.379 nan 8.210 nan 0.000 0.441 127 D N 6.365 126.790 120.400 0.041 0.000 2.391 127 D HA 0.449 5.089 4.640 0.000 0.000 0.245 127 D C -1.004 175.293 176.300 -0.004 0.000 1.069 127 D CA -0.355 53.652 54.000 0.011 0.000 0.831 127 D CB 2.911 43.720 40.800 0.014 0.000 1.204 127 D HN 0.134 nan 8.370 nan 0.000 0.503 128 L N 3.148 124.351 121.223 -0.033 0.000 2.313 128 L HA 0.481 4.821 4.340 0.000 0.000 0.283 128 L C -1.668 175.141 176.870 -0.103 0.000 1.013 128 L CA -0.529 54.273 54.840 -0.063 0.000 0.816 128 L CB 1.034 43.046 42.059 -0.078 0.000 1.236 128 L HN 0.190 nan 8.230 nan 0.000 0.419 129 L N 4.581 125.745 121.223 -0.099 0.000 2.386 129 L HA 0.539 4.879 4.340 0.000 0.000 0.271 129 L C -0.391 176.399 176.870 -0.132 0.000 0.993 129 L CA -0.546 54.228 54.840 -0.110 0.000 0.819 129 L CB 1.732 43.762 42.059 -0.048 0.000 1.294 129 L HN 0.486 nan 8.230 nan 0.000 0.414 130 K N 1.874 122.171 120.400 -0.172 0.000 2.292 130 K HA 0.615 4.935 4.320 0.000 0.000 0.270 130 K C 0.778 177.349 176.600 -0.048 0.000 1.062 130 K CA 0.514 56.711 56.287 -0.150 0.000 0.916 130 K CB 0.427 32.784 32.500 -0.238 0.000 1.166 130 K HN 0.755 nan 8.250 nan 0.000 0.458 131 G N 4.334 113.117 108.800 -0.028 0.000 2.565 131 G HA2 -0.392 3.568 3.960 0.000 0.000 0.295 131 G HA3 -0.392 3.568 3.960 0.000 0.000 0.295 131 G C 0.010 174.916 174.900 0.011 0.000 1.165 131 G CA 0.550 45.651 45.100 0.002 0.000 0.977 131 G HN 0.819 nan 8.290 nan 0.000 0.546 132 D N -0.585 119.836 120.400 0.035 0.000 2.538 132 D HA 0.366 5.006 4.640 0.000 0.000 0.231 132 D C 0.463 176.815 176.300 0.086 0.000 1.229 132 D CA 0.096 54.119 54.000 0.039 0.000 0.828 132 D CB 0.154 40.967 40.800 0.022 0.000 1.035 132 D HN 0.630 nan 8.370 nan 0.000 0.495 133 H N 0.994 120.042 119.070 -0.036 0.000 2.517 133 H HA 0.427 4.983 4.556 0.000 0.000 0.317 133 H C -0.977 174.321 175.328 -0.051 0.000 1.080 133 H CA -1.599 54.426 56.048 -0.039 0.000 1.301 133 H CB 0.998 30.735 29.762 -0.040 0.000 1.425 133 H HN 0.082 nan 8.280 nan 0.000 0.471 134 L N 5.836 127.209 121.223 0.249 0.000 2.315 134 L HA 0.133 4.473 4.340 0.000 0.000 0.283 134 L C 0.806 177.557 176.870 -0.198 0.000 1.089 134 L CA 0.352 55.194 54.840 0.002 0.000 0.833 134 L CB 0.245 42.334 42.059 0.051 0.000 1.170 134 L HN 0.858 nan 8.230 nan 0.000 0.442 135 M N 3.165 122.593 119.600 -0.287 0.000 2.357 135 M HA 0.120 4.600 4.480 0.000 0.000 0.266 135 M C 0.514 176.719 176.300 -0.160 0.000 1.095 135 M CA 0.849 55.957 55.300 -0.320 0.000 1.156 135 M CB 0.159 32.539 32.600 -0.366 0.000 1.365 135 M HN 0.556 nan 8.290 nan 0.000 0.447 136 K N -0.268 120.065 120.400 -0.112 0.000 2.598 136 K HA 0.264 4.584 4.320 0.000 0.000 0.271 136 K C -1.702 174.868 176.600 -0.050 0.000 0.947 136 K CA -0.225 56.021 56.287 -0.068 0.000 0.854 136 K CB 2.232 34.696 32.500 -0.060 0.000 1.401 136 K HN -0.095 nan 8.250 nan 0.000 0.415 137 S N 1.974 117.647 115.700 -0.046 0.000 2.502 137 S HA 0.444 4.914 4.470 0.000 0.000 0.304 137 S C -1.580 172.969 174.600 -0.085 0.000 1.097 137 S CA -0.495 57.678 58.200 -0.046 0.000 1.045 137 S CB 1.601 64.780 63.200 -0.035 0.000 1.019 137 S HN 0.527 nan 8.310 nan 0.000 0.481 138 Q N 2.596 122.325 119.800 -0.119 0.000 2.353 138 Q HA 0.549 4.889 4.340 0.000 0.000 0.268 138 Q C -1.214 174.496 176.000 -0.483 0.000 1.045 138 Q CA -0.360 55.281 55.803 -0.270 0.000 0.811 138 Q CB 1.573 30.177 28.738 -0.223 0.000 1.305 138 Q HN 0.775 nan 8.270 nan 0.000 0.447 139 E N 2.155 121.977 120.200 -0.631 0.000 2.339 139 E HA 0.554 4.904 4.350 0.000 0.000 0.262 139 E C -1.097 174.917 176.600 -0.976 0.000 0.934 139 E CA -0.817 55.209 56.400 -0.623 0.000 0.802 139 E CB 1.571 31.127 29.700 -0.239 0.000 1.275 139 E HN 0.496 nan 8.360 nan 0.000 0.427 140 F N 1.622 121.628 119.950 0.095 0.000 2.824 140 F HA 0.210 4.737 4.527 0.000 0.000 0.375 140 F C -0.469 175.418 175.800 0.145 0.000 1.190 140 F CA -1.015 57.071 58.000 0.143 0.000 1.180 140 F CB 0.642 39.780 39.000 0.230 0.000 1.477 140 F HN 0.107 nan 8.300 nan 0.000 0.542 141 L N 2.226 123.547 121.223 0.163 0.000 2.714 141 L HA -0.153 4.187 4.340 0.000 0.000 0.301 141 L C 1.003 177.935 176.870 0.103 0.000 1.248 141 L CA 0.698 55.598 54.840 0.100 0.000 0.885 141 L CB -0.047 42.048 42.059 0.062 0.000 1.143 141 L HN 0.646 nan 8.230 nan 0.000 0.500 142 E N 2.746 122.968 120.200 0.036 0.000 2.395 142 E HA -0.054 4.296 4.350 0.000 0.000 0.237 142 E C -0.420 176.178 176.600 -0.003 0.000 1.254 142 E CA 0.560 56.954 56.400 -0.010 0.000 0.965 142 E CB -0.241 29.442 29.700 -0.028 0.000 1.068 142 E HN 0.414 nan 8.360 nan 0.000 0.471 143 D N 0.896 121.294 120.400 -0.004 0.000 2.508 143 D HA 0.160 4.800 4.640 0.000 0.000 0.162 143 D C -0.259 176.078 176.300 0.060 0.000 1.175 143 D CA 0.044 54.056 54.000 0.020 0.000 1.295 143 D CB -0.015 40.817 40.800 0.053 0.000 1.603 143 D HN 0.261 nan 8.370 nan 0.000 0.645 144 A N 2.953 125.749 122.820 -0.041 0.000 3.325 144 A HA 0.454 4.774 4.320 0.000 0.000 0.187 144 A C 1.198 178.865 177.584 0.140 0.000 1.800 144 A CA 1.771 53.826 52.037 0.031 0.000 0.766 144 A CB 0.092 18.972 19.000 -0.200 0.000 1.206 144 A HN 0.689 nan 8.150 nan 0.000 0.449 145 D N -4.814 115.631 120.400 0.075 0.000 1.707 145 D HA -0.000 4.640 4.640 0.000 0.000 0.835 145 D C 0.194 176.503 176.300 0.015 0.000 0.337 145 D CA -0.174 53.858 54.000 0.054 0.000 1.351 145 D CB 0.120 40.964 40.800 0.075 0.000 0.996 145 D HN 0.331 nan 8.370 nan 0.000 0.370 146 R N 0.058 120.563 120.500 0.008 0.000 2.728 146 R HA 0.304 4.645 4.340 0.000 0.000 0.274 146 R C -1.303 174.915 176.300 -0.137 0.000 1.030 146 R CA -0.583 55.476 56.100 -0.069 0.000 0.876 146 R CB 1.420 31.668 30.300 -0.086 0.000 1.259 146 R HN -0.091 nan 8.270 nan 0.000 0.468 147 K N 1.891 122.072 120.400 -0.365 0.000 2.278 147 K HA 0.244 4.564 4.320 0.000 0.000 0.289 147 K C -0.267 175.635 176.600 -1.163 0.000 1.080 147 K CA -0.014 55.733 56.287 -0.900 0.000 0.934 147 K CB 0.337 32.068 32.500 -1.282 0.000 1.093 147 K HN 0.682 nan 8.250 nan 0.000 0.459 148 S N 1.819 117.158 115.700 -0.601 0.000 2.533 148 S HA 0.389 4.859 4.470 0.000 0.000 0.271 148 S C -0.768 173.917 174.600 0.142 0.000 1.143 148 S CA -1.111 56.946 58.200 -0.238 0.000 0.891 148 S CB 0.997 64.142 63.200 -0.092 0.000 1.105 148 S HN 0.241 nan 8.310 nan 0.000 0.468 149 L N 2.959 124.313 121.223 0.219 0.000 2.410 149 L HA 0.504 4.844 4.340 0.000 0.000 0.273 149 L C 0.422 177.383 176.870 0.151 0.000 1.144 149 L CA 1.030 56.020 54.840 0.251 0.000 0.863 149 L CB 0.004 42.184 42.059 0.201 0.000 1.140 149 L HN 0.702 nan 8.230 nan 0.000 0.463 150 E N 1.558 121.847 120.200 0.148 0.000 2.320 150 E HA 0.540 4.890 4.350 0.000 0.000 0.264 150 E C -0.809 175.772 176.600 -0.031 0.000 0.923 150 E CA -0.595 55.805 56.400 -0.001 0.000 0.796 150 E CB 1.943 31.544 29.700 -0.165 0.000 1.262 150 E HN 0.311 nan 8.360 nan 0.000 0.428 151 T N 2.128 116.624 114.554 -0.098 0.000 2.977 151 T HA 0.310 4.660 4.350 0.000 0.000 0.346 151 T C -0.219 174.380 174.700 -0.168 0.000 1.140 151 T CA -0.750 61.301 62.100 -0.082 0.000 1.040 151 T CB 0.483 69.328 68.868 -0.038 0.000 1.046 151 T HN 0.019 nan 8.240 nan 0.000 0.494 152 K N 2.012 122.264 120.400 -0.246 0.000 2.095 152 K HA 0.787 5.107 4.320 0.000 0.000 0.252 152 K C 0.106 176.621 176.600 -0.143 0.000 0.977 152 K CA -0.745 55.303 56.287 -0.397 0.000 0.900 152 K CB 1.717 33.619 32.500 -0.997 0.000 1.060 152 K HN 0.655 nan 8.250 nan 0.000 0.449 153 S N 0.279 115.966 115.700 -0.021 0.000 2.579 153 S HA 0.562 5.032 4.470 0.000 0.000 0.272 153 S C -1.112 173.621 174.600 0.222 0.000 1.141 153 S CA -1.055 57.214 58.200 0.116 0.000 0.843 153 S CB 1.321 64.563 63.200 0.070 0.000 1.122 153 S HN 0.561 nan 8.310 nan 0.000 0.468 154 L N 0.820 122.149 121.223 0.177 0.000 2.329 154 L HA 0.769 5.109 4.340 0.000 0.000 0.279 154 L C -0.709 176.216 176.870 0.091 0.000 1.014 154 L CA -0.270 54.651 54.840 0.135 0.000 0.814 154 L CB 1.609 43.731 42.059 0.106 0.000 1.257 154 L HN 1.004 nan 8.230 nan 0.000 0.424 155 E N 3.745 123.987 120.200 0.070 0.000 2.246 155 E HA 0.575 4.925 4.350 0.000 0.000 0.266 155 E C -2.050 174.578 176.600 0.047 0.000 0.880 155 E CA -0.610 55.827 56.400 0.061 0.000 0.762 155 E CB 2.581 32.317 29.700 0.059 0.000 1.180 155 E HN 0.487 nan 8.360 nan 0.000 0.416 156 V N 2.988 122.935 119.914 0.054 0.000 3.049 156 V HA 0.612 4.732 4.120 0.000 0.000 0.309 156 V C -1.319 174.845 176.094 0.116 0.000 1.148 156 V CA -0.209 62.124 62.300 0.055 0.000 0.990 156 V CB 2.617 34.442 31.823 0.005 0.000 1.039 156 V HN 0.778 nan 8.190 nan 0.000 0.430 157 T N 6.348 120.981 114.554 0.131 0.000 2.841 157 T HA 0.851 5.201 4.350 0.000 0.000 0.283 157 T C -1.143 173.722 174.700 0.275 0.000 1.000 157 T CA -0.146 62.060 62.100 0.177 0.000 0.977 157 T CB 1.151 70.072 68.868 0.089 0.000 0.979 157 T HN 0.943 nan 8.240 nan 0.000 0.446 158 F N -0.765 119.179 119.950 -0.010 0.000 2.693 158 F HA 0.656 5.183 4.527 0.000 0.000 0.309 158 F C -1.047 174.747 175.800 -0.009 0.000 1.129 158 F CA -1.064 56.928 58.000 -0.013 0.000 0.948 158 F CB 0.642 39.627 39.000 -0.025 0.000 1.315 158 F HN 0.332 nan 8.300 nan 0.000 0.447 159 T N 3.993 118.419 114.554 -0.213 0.000 2.733 159 T HA 0.500 4.850 4.350 0.000 0.000 0.294 159 T C -2.646 171.850 174.700 -0.340 0.000 0.956 159 T CA -1.007 60.907 62.100 -0.309 0.000 0.987 159 T CB 0.919 69.724 68.868 -0.104 0.000 0.920 159 T HN 0.348 nan 8.240 nan 0.000 0.470 160 P HA 0.348 nan 4.420 nan 0.000 0.272 160 P C -0.707 176.545 177.300 -0.081 0.000 1.223 160 P CA -0.526 62.426 63.100 -0.246 0.000 0.784 160 P CB 0.624 32.157 31.700 -0.279 0.000 0.923 161 V N -0.492 119.424 119.914 0.002 0.000 3.102 161 V HA 0.363 4.483 4.120 0.000 0.000 0.312 161 V C 1.103 177.203 176.094 0.009 0.000 1.135 161 V CA -0.745 61.559 62.300 0.007 0.000 1.022 161 V CB 1.406 33.247 31.823 0.030 0.000 1.056 161 V HN 0.240 nan 8.190 nan 0.000 0.436 162 I N 0.886 121.460 120.570 0.006 0.000 2.399 162 I HA -0.163 4.007 4.170 0.000 0.000 0.254 162 I C 2.226 178.350 176.117 0.012 0.000 1.146 162 I CA 1.716 63.021 61.300 0.007 0.000 1.412 162 I CB -0.525 37.481 38.000 0.011 0.000 1.076 162 I HN 0.930 nan 8.210 nan 0.000 0.432 163 E N -0.280 119.933 120.200 0.022 0.000 2.427 163 E HA -0.129 4.221 4.350 0.000 0.000 0.196 163 E C 1.451 178.070 176.600 0.031 0.000 1.028 163 E CA 0.575 56.991 56.400 0.026 0.000 0.864 163 E CB -0.069 29.649 29.700 0.030 0.000 0.813 163 E HN 0.432 nan 8.360 nan 0.000 0.514 164 D N 0.414 120.838 120.400 0.040 0.000 2.317 164 D HA -0.020 4.620 4.640 0.000 0.000 0.211 164 D C 0.697 177.010 176.300 0.022 0.000 0.966 164 D CA 0.162 54.193 54.000 0.052 0.000 0.876 164 D CB 0.086 40.948 40.800 0.103 0.000 0.927 164 D HN 0.220 nan 8.370 nan 0.000 0.519 165 I N 0.229 120.800 120.570 0.001 0.000 2.741 165 I HA 0.040 4.210 4.170 0.000 0.000 0.288 165 I C 1.479 177.592 176.117 -0.007 0.000 1.192 165 I CA 0.988 62.276 61.300 -0.019 0.000 1.426 165 I CB 0.286 38.272 38.000 -0.022 0.000 1.367 165 I HN 0.309 nan 8.210 nan 0.000 0.563 166 G N 5.698 114.492 108.800 -0.011 0.000 2.268 166 G HA2 -0.269 3.691 3.960 0.000 0.000 0.240 166 G HA3 -0.269 3.691 3.960 0.000 0.000 0.240 166 G C 0.413 175.313 174.900 -0.001 0.000 1.010 166 G CA -0.046 45.052 45.100 -0.003 0.000 0.618 166 G HN 0.584 nan 8.290 nan 0.000 0.516 167 K N 0.662 121.063 120.400 0.003 0.000 2.202 167 K HA 0.526 4.846 4.320 0.000 0.000 0.264 167 K C 0.609 177.207 176.600 -0.003 0.000 1.010 167 K CA 0.149 56.438 56.287 0.004 0.000 0.940 167 K CB 1.815 34.321 32.500 0.011 0.000 0.983 167 K HN 0.625 nan 8.250 nan 0.000 0.475 168 V N 0.208 120.117 119.914 -0.008 0.000 2.483 168 V HA 0.408 4.528 4.120 0.000 0.000 0.295 168 V C -0.276 175.801 176.094 -0.028 0.000 1.035 168 V CA -1.058 61.233 62.300 -0.015 0.000 0.896 168 V CB 1.144 32.959 31.823 -0.013 0.000 0.986 168 V HN 0.580 nan 8.190 nan 0.000 0.447 169 L N 4.718 125.922 121.223 -0.032 0.000 2.278 169 L HA 0.544 4.884 4.340 0.000 0.000 0.287 169 L C -0.234 176.609 176.870 -0.045 0.000 1.072 169 L CA -0.317 54.490 54.840 -0.055 0.000 0.819 169 L CB 1.540 43.572 42.059 -0.045 0.000 1.176 169 L HN 0.732 nan 8.230 nan 0.000 0.435 170 V N 5.548 125.432 119.914 -0.049 0.000 2.409 170 V HA 0.329 4.449 4.120 0.000 0.000 0.291 170 V C -0.693 175.383 176.094 -0.030 0.000 1.020 170 V CA -0.526 61.755 62.300 -0.033 0.000 0.848 170 V CB 1.673 33.482 31.823 -0.023 0.000 0.990 170 V HN 0.882 nan 8.190 nan 0.000 0.430 171 c N 8.402 126.991 118.600 -0.019 0.000 2.264 171 c HA 0.671 5.241 4.570 0.000 0.000 0.324 171 c C 0.016 174.115 174.090 0.015 0.000 1.267 171 c CA -0.598 55.729 56.329 -0.003 0.000 1.618 171 c CB 0.115 42.627 42.510 0.003 0.000 2.278 171 c HN 1.033 nan 8.230 nan 0.000 0.499 172 R N 4.247 124.764 120.500 0.028 0.000 2.387 172 R HA 0.677 5.017 4.340 0.000 0.000 0.314 172 R C -0.609 175.740 176.300 0.082 0.000 0.958 172 R CA -0.157 55.971 56.100 0.046 0.000 0.846 172 R CB 1.541 31.861 30.300 0.033 0.000 1.147 172 R HN 0.872 nan 8.270 nan 0.000 0.447 173 A N 4.468 127.367 122.820 0.133 0.000 2.271 173 A HA 0.444 4.764 4.320 0.000 0.000 0.317 173 A C -0.849 176.863 177.584 0.213 0.000 1.245 173 A CA -0.654 51.512 52.037 0.215 0.000 0.857 173 A CB 0.760 19.966 19.000 0.344 0.000 1.175 173 A HN 0.681 nan 8.150 nan 0.000 0.512 174 K N 1.835 122.251 120.400 0.027 0.000 2.376 174 K HA 0.478 4.798 4.320 0.000 0.000 0.257 174 K C -1.630 174.701 176.600 -0.449 0.000 0.939 174 K CA -0.707 55.458 56.287 -0.203 0.000 0.809 174 K CB 2.210 34.542 32.500 -0.280 0.000 1.121 174 K HN 0.487 nan 8.250 nan 0.000 0.425 175 L N 3.995 124.850 121.223 -0.614 0.000 2.277 175 L HA 0.260 4.600 4.340 0.000 0.000 0.284 175 L C -0.898 175.677 176.870 -0.492 0.000 1.028 175 L CA -0.356 54.109 54.840 -0.624 0.000 0.835 175 L CB 0.202 41.703 42.059 -0.929 0.000 1.215 175 L HN 0.573 nan 8.230 nan 0.000 0.425 176 H N 6.164 125.123 119.070 -0.184 0.000 3.118 176 H HA 0.400 4.957 4.556 0.000 0.000 0.266 176 H C 0.067 175.303 175.328 -0.154 0.000 1.465 176 H CA 0.114 56.077 56.048 -0.141 0.000 1.460 176 H CB -0.204 29.500 29.762 -0.098 0.000 1.661 176 H HN 0.613 nan 8.280 nan 0.000 0.516 177 I N -2.651 117.849 120.570 -0.116 0.000 3.206 177 I HA 0.429 4.599 4.170 0.000 0.000 0.313 177 I C -0.235 175.810 176.117 -0.120 0.000 1.103 177 I CA -1.330 59.887 61.300 -0.139 0.000 0.985 177 I CB 2.030 39.882 38.000 -0.247 0.000 1.240 177 I HN -0.034 nan 8.210 nan 0.000 0.464 178 D N 2.911 123.246 120.400 -0.108 0.000 2.688 178 D HA 0.037 4.677 4.640 0.000 0.000 0.228 178 D C 0.213 176.442 176.300 -0.118 0.000 1.116 178 D CA 0.131 54.079 54.000 -0.087 0.000 1.023 178 D CB -0.251 40.515 40.800 -0.056 0.000 1.100 178 D HN 0.534 nan 8.370 nan 0.000 0.487 179 E N 1.625 121.739 120.200 -0.144 0.000 3.120 179 E HA -0.257 4.093 4.350 0.000 0.000 0.292 179 E C -0.351 176.173 176.600 -0.127 0.000 0.914 179 E CA 0.580 56.886 56.400 -0.157 0.000 0.988 179 E CB 0.410 30.038 29.700 -0.120 0.000 0.994 179 E HN 0.362 nan 8.360 nan 0.000 0.493 180 M N 5.435 124.955 119.600 -0.133 0.000 3.494 180 M HA 0.030 4.510 4.480 0.000 0.000 0.213 180 M C -0.102 176.153 176.300 -0.075 0.000 1.255 180 M CA -0.034 55.194 55.300 -0.121 0.000 1.360 180 M CB -0.347 32.160 32.600 -0.156 0.000 1.138 180 M HN 0.593 nan 8.290 nan 0.000 0.615 181 D N -0.304 120.059 120.400 -0.060 0.000 4.570 181 D HA -0.267 4.373 4.640 0.000 0.000 0.219 181 D C 0.831 177.117 176.300 -0.024 0.000 0.595 181 D CA 2.353 56.331 54.000 -0.037 0.000 1.484 181 D CB -1.026 39.757 40.800 -0.028 0.000 0.932 181 D HN 0.557 nan 8.370 nan 0.000 0.407 182 S N 0.442 116.135 115.700 -0.013 0.000 2.522 182 S HA 0.103 4.573 4.470 0.000 0.000 0.227 182 S C 0.838 175.446 174.600 0.014 0.000 0.986 182 S CA 0.046 58.247 58.200 0.002 0.000 0.929 182 S CB 0.350 63.555 63.200 0.009 0.000 0.769 182 S HN 0.244 nan 8.310 nan 0.000 0.529 183 V N 4.459 124.378 119.914 0.007 0.000 2.493 183 V HA 0.084 4.204 4.120 0.000 0.000 0.292 183 V C -2.099 174.005 176.094 0.016 0.000 1.016 183 V CA -1.477 60.841 62.300 0.031 0.000 1.097 183 V CB 0.098 31.918 31.823 -0.005 0.000 0.947 183 V HN 0.182 nan 8.190 nan 0.000 0.479 184 P HA 0.085 nan 4.420 nan 0.000 0.266 184 P C 0.528 177.901 177.300 0.122 0.000 1.195 184 P CA 0.319 63.483 63.100 0.107 0.000 0.768 184 P CB 0.656 32.442 31.700 0.143 0.000 0.838 185 T N 0.651 115.262 114.554 0.095 0.000 3.009 185 T HA 0.220 4.570 4.350 0.000 0.000 0.267 185 T C -0.220 174.536 174.700 0.094 0.000 0.942 185 T CA 0.127 62.226 62.100 -0.003 0.000 0.883 185 T CB 0.280 69.085 68.868 -0.105 0.000 1.192 185 T HN 0.084 nan 8.240 nan 0.000 0.524 186 V N 2.128 122.159 119.914 0.195 0.000 2.686 186 V HA 0.655 4.775 4.120 0.000 0.000 0.306 186 V C -0.753 175.439 176.094 0.165 0.000 1.065 186 V CA -0.967 61.447 62.300 0.189 0.000 0.894 186 V CB 1.971 33.832 31.823 0.064 0.000 1.004 186 V HN 0.196 nan 8.190 nan 0.000 0.424 187 R N 3.356 123.948 120.500 0.154 0.000 2.744 187 R HA 0.774 5.114 4.340 0.000 0.000 0.279 187 R C -1.171 175.135 176.300 0.010 0.000 0.977 187 R CA -0.772 55.312 56.100 -0.026 0.000 0.906 187 R CB 2.775 32.893 30.300 -0.304 0.000 1.197 187 R HN 0.907 nan 8.270 nan 0.000 0.463 188 Q N 0.768 120.556 119.800 -0.019 0.000 2.462 188 Q HA 0.823 5.163 4.340 0.000 0.000 0.285 188 Q C -1.876 174.109 176.000 -0.025 0.000 1.035 188 Q CA -1.222 54.577 55.803 -0.007 0.000 0.799 188 Q CB 2.364 31.104 28.738 0.003 0.000 1.452 188 Q HN 0.582 nan 8.270 nan 0.000 0.404 189 A N 1.094 123.901 122.820 -0.022 0.000 2.435 189 A HA 0.805 5.125 4.320 0.000 0.000 0.304 189 A C -1.097 176.470 177.584 -0.028 0.000 1.064 189 A CA -0.641 51.377 52.037 -0.032 0.000 0.727 189 A CB 2.047 21.021 19.000 -0.042 0.000 1.284 189 A HN 0.468 nan 8.150 nan 0.000 0.415 190 V N 0.891 120.787 119.914 -0.029 0.000 2.960 190 V HA 0.817 4.937 4.120 0.000 0.000 0.315 190 V C -0.491 175.587 176.094 -0.028 0.000 1.087 190 V CA -0.727 61.558 62.300 -0.026 0.000 0.982 190 V CB 2.116 33.927 31.823 -0.020 0.000 1.039 190 V HN 1.006 nan 8.190 nan 0.000 0.437 191 K N 1.996 122.382 120.400 -0.024 0.000 2.619 191 K HA 0.366 4.686 4.320 0.000 0.000 0.251 191 K C -0.775 175.817 176.600 -0.013 0.000 0.987 191 K CA -0.250 56.026 56.287 -0.019 0.000 0.844 191 K CB 1.481 33.968 32.500 -0.021 0.000 1.237 191 K HN 0.726 nan 8.250 nan 0.000 0.447 192 E N 4.272 124.465 120.200 -0.011 0.000 2.344 192 E HA 0.135 4.485 4.350 0.000 0.000 0.270 192 E C -0.294 176.297 176.600 -0.014 0.000 1.021 192 E CA -0.389 56.005 56.400 -0.010 0.000 0.887 192 E CB 0.822 30.517 29.700 -0.007 0.000 0.997 192 E HN 0.472 nan 8.360 nan 0.000 0.429 193 L N 3.557 124.771 121.223 -0.015 0.000 2.313 193 L HA 0.090 4.430 4.340 0.000 0.000 0.282 193 L C 0.541 177.363 176.870 -0.079 0.000 1.092 193 L CA 0.091 54.914 54.840 -0.028 0.000 0.831 193 L CB 0.286 42.349 42.059 0.007 0.000 1.159 193 L HN 0.361 nan 8.230 nan 0.000 0.442 194 Q N 3.978 123.685 119.800 -0.155 0.000 2.644 194 Q HA 0.296 4.636 4.340 0.000 0.000 0.245 194 Q C -0.786 174.826 176.000 -0.645 0.000 1.064 194 Q CA -0.456 55.176 55.803 -0.284 0.000 0.860 194 Q CB 1.801 30.423 28.738 -0.193 0.000 1.145 194 Q HN 0.439 nan 8.270 nan 0.000 0.515 195 V N 2.094 121.740 119.914 -0.446 0.000 2.775 195 V HA 0.203 4.323 4.120 0.000 0.000 0.299 195 V C -0.285 175.507 176.094 -0.503 0.000 1.062 195 V CA 0.099 62.136 62.300 -0.438 0.000 1.063 195 V CB -0.023 31.698 31.823 -0.170 0.000 0.994 195 V HN 0.442 nan 8.190 nan 0.000 0.483 196 Y N 0.000 120.297 120.300 -0.004 0.000 2.660 196 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 196 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 196 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 196 Y HN 0.000 nan 8.280 nan 0.000 0.758