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 1vsc_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 KELQVD 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 0.000 175.792 175.800 -0.013 0.000 0.967 1 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 1 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 2 K N 1.279 121.635 120.400 -0.074 0.000 2.385 2 K HA 0.774 5.094 4.320 0.001 0.000 0.248 2 K C -1.626 174.921 176.600 -0.088 0.000 0.955 2 K CA -0.908 55.266 56.287 -0.188 0.000 0.816 2 K CB 3.223 35.687 32.500 -0.061 0.000 1.250 2 K HN 0.777 nan 8.250 nan 0.000 0.434 3 I N 1.378 121.872 120.570 -0.126 0.000 2.693 3 I HA 0.309 4.479 4.170 0.001 0.000 0.303 3 I C -1.184 174.932 176.117 -0.001 0.000 1.025 3 I CA -0.327 60.961 61.300 -0.019 0.000 1.086 3 I CB 1.591 39.550 38.000 -0.067 0.000 1.268 3 I HN 0.744 nan 8.210 nan 0.000 0.440 4 E N 3.463 123.684 120.200 0.034 0.000 2.412 4 E HA 0.584 4.934 4.350 0.001 0.000 0.279 4 E C -1.605 175.014 176.600 0.031 0.000 0.984 4 E CA -0.923 55.492 56.400 0.025 0.000 0.788 4 E CB 2.073 31.792 29.700 0.031 0.000 1.277 4 E HN 0.540 nan 8.360 nan 0.000 0.455 5 T N -1.683 112.894 114.554 0.038 0.000 2.896 5 T HA 0.725 5.076 4.350 0.001 0.000 0.297 5 T C -0.589 174.150 174.700 0.066 0.000 1.108 5 T CA -0.769 61.372 62.100 0.068 0.000 1.004 5 T CB 1.729 70.657 68.868 0.101 0.000 1.159 5 T HN 0.677 nan 8.240 nan 0.000 0.499 6 T N 0.075 114.681 114.554 0.086 0.000 2.949 6 T HA 0.651 5.001 4.350 0.001 0.000 0.300 6 T C -2.987 171.765 174.700 0.087 0.000 0.988 6 T CA -1.586 60.547 62.100 0.055 0.000 0.993 6 T CB 1.694 70.582 68.868 0.033 0.000 0.984 6 T HN 0.590 nan 8.240 nan 0.000 0.442 7 P HA 0.252 nan 4.420 nan 0.000 0.277 7 P C 0.713 178.039 177.300 0.043 0.000 1.276 7 P CA -0.239 62.864 63.100 0.003 0.000 0.788 7 P CB 1.058 32.715 31.700 -0.071 0.000 1.114 8 E N 0.172 120.384 120.200 0.020 0.000 2.017 8 E HA -0.115 4.236 4.350 0.001 0.000 0.193 8 E C 1.503 178.133 176.600 0.050 0.000 0.997 8 E CA 2.355 58.773 56.400 0.030 0.000 0.804 8 E CB -0.224 29.484 29.700 0.013 0.000 0.757 8 E HN 0.600 nan 8.360 nan 0.000 0.448 9 S N -1.629 114.102 115.700 0.052 0.000 2.733 9 S HA 0.184 4.655 4.470 0.001 0.000 0.270 9 S C 0.414 175.071 174.600 0.095 0.000 1.062 9 S CA -0.492 57.751 58.200 0.072 0.000 1.256 9 S CB 0.783 64.013 63.200 0.051 0.000 1.187 9 S HN 0.204 nan 8.310 nan 0.000 0.666 10 R N -1.004 119.550 120.500 0.091 0.000 2.716 10 R HA 0.688 5.028 4.340 0.001 0.000 0.271 10 R C -2.447 173.943 176.300 0.150 0.000 1.028 10 R CA -0.838 55.338 56.100 0.128 0.000 0.883 10 R CB 0.621 30.980 30.300 0.098 0.000 1.250 10 R HN 0.093 nan 8.270 nan 0.000 0.465 11 Y N 1.378 121.714 120.300 0.061 0.000 2.399 11 Y HA 0.479 5.030 4.550 0.001 0.000 0.327 11 Y C -1.907 174.030 175.900 0.061 0.000 1.111 11 Y CA -1.471 56.659 58.100 0.050 0.000 1.047 11 Y CB 2.188 40.669 38.460 0.036 0.000 1.259 11 Y HN 0.679 nan 8.280 nan 0.000 0.434 12 L N 5.673 127.175 121.223 0.465 0.000 2.280 12 L HA 0.949 5.289 4.340 0.001 0.000 0.287 12 L C -0.969 176.144 176.870 0.405 0.000 1.023 12 L CA -0.251 54.785 54.840 0.327 0.000 0.819 12 L CB 0.584 42.772 42.059 0.215 0.000 1.212 12 L HN 0.666 nan 8.230 nan 0.000 0.420 13 A N 4.586 127.533 122.820 0.213 0.000 2.384 13 A HA 0.674 4.994 4.320 0.001 0.000 0.312 13 A C -1.006 176.516 177.584 -0.103 0.000 1.113 13 A CA -0.641 51.423 52.037 0.045 0.000 0.779 13 A CB 1.246 20.085 19.000 -0.269 0.000 1.307 13 A HN 0.713 nan 8.150 nan 0.000 0.436 14 Q N 1.479 121.123 119.800 -0.260 0.000 2.257 14 Q HA 0.510 4.850 4.340 0.001 0.000 0.255 14 Q C -0.792 174.953 176.000 -0.426 0.000 0.920 14 Q CA -0.506 54.901 55.803 -0.660 0.000 0.927 14 Q CB 0.623 29.018 28.738 -0.571 0.000 1.229 14 Q HN 0.680 nan 8.270 nan 0.000 0.433 15 I N 3.571 123.866 120.570 -0.458 0.000 2.919 15 I HA -0.155 4.016 4.170 0.001 0.000 0.303 15 I C 1.331 177.290 176.117 -0.262 0.000 1.221 15 I CA 1.929 63.010 61.300 -0.366 0.000 1.444 15 I CB 0.153 37.898 38.000 -0.425 0.000 1.331 15 I HN 1.131 nan 8.210 nan 0.000 0.572 16 G N 4.126 112.799 108.800 -0.212 0.000 2.254 16 G HA2 -0.206 3.754 3.960 0.001 0.000 0.225 16 G HA3 -0.206 3.754 3.960 0.001 0.000 0.225 16 G C 0.076 174.894 174.900 -0.136 0.000 1.003 16 G CA -0.305 44.704 45.100 -0.151 0.000 0.622 16 G HN 0.580 nan 8.290 nan 0.000 0.507 17 D N 0.567 120.873 120.400 -0.157 0.000 2.360 17 D HA 0.497 5.138 4.640 0.001 0.000 0.242 17 D C 0.358 176.575 176.300 -0.137 0.000 1.184 17 D CA 0.616 54.540 54.000 -0.126 0.000 0.930 17 D CB 1.430 42.160 40.800 -0.116 0.000 1.161 17 D HN 0.166 nan 8.370 nan 0.000 0.447 18 S N 0.470 116.106 115.700 -0.107 0.000 2.410 18 S HA 0.413 4.883 4.470 0.001 0.000 0.304 18 S C -0.741 173.783 174.600 -0.126 0.000 1.095 18 S CA -0.693 57.438 58.200 -0.114 0.000 1.089 18 S CB 0.035 63.187 63.200 -0.080 0.000 0.968 18 S HN 0.165 nan 8.310 nan 0.000 0.480 19 V N 4.729 124.521 119.914 -0.203 0.000 2.513 19 V HA 0.577 4.698 4.120 0.001 0.000 0.299 19 V C 0.001 175.964 176.094 -0.218 0.000 1.035 19 V CA -0.635 61.507 62.300 -0.264 0.000 0.889 19 V CB 2.062 33.551 31.823 -0.557 0.000 0.988 19 V HN 0.831 nan 8.190 nan 0.000 0.440 20 S N 5.037 120.683 115.700 -0.089 0.000 2.502 20 S HA 0.730 5.201 4.470 0.001 0.000 0.304 20 S C -0.757 173.818 174.600 -0.042 0.000 1.097 20 S CA -0.511 57.629 58.200 -0.101 0.000 1.045 20 S CB 1.054 64.222 63.200 -0.054 0.000 1.019 20 S HN 0.509 nan 8.310 nan 0.000 0.481 21 L N 3.438 124.559 121.223 -0.170 0.000 2.333 21 L HA 0.632 4.972 4.340 0.001 0.000 0.280 21 L C 0.259 177.130 176.870 0.001 0.000 1.004 21 L CA -0.685 54.108 54.840 -0.078 0.000 0.820 21 L CB 1.910 43.813 42.059 -0.260 0.000 1.247 21 L HN 0.671 nan 8.230 nan 0.000 0.416 22 T N -0.924 113.722 114.554 0.152 0.000 2.912 22 T HA 0.567 4.918 4.350 0.001 0.000 0.288 22 T C -0.753 174.080 174.700 0.223 0.000 1.030 22 T CA -0.738 61.464 62.100 0.170 0.000 1.020 22 T CB 1.994 70.892 68.868 0.051 0.000 1.056 22 T HN 0.656 nan 8.240 nan 0.000 0.480 23 c N 2.620 121.269 118.600 0.081 0.000 2.481 23 c HA 0.831 5.402 4.570 0.001 0.000 0.324 23 c C -0.338 173.592 174.090 -0.268 0.000 1.170 23 c CA -0.119 56.141 56.329 -0.115 0.000 1.361 23 c CB 0.268 42.537 42.510 -0.403 0.000 1.977 23 c HN 1.108 nan 8.230 nan 0.000 0.459 24 S N 2.430 118.122 115.700 -0.013 0.000 2.704 24 S HA 0.905 5.375 4.470 0.001 0.000 0.296 24 S C -0.405 174.377 174.600 0.303 0.000 1.138 24 S CA -0.556 57.722 58.200 0.130 0.000 0.875 24 S CB 2.073 65.318 63.200 0.076 0.000 1.151 24 S HN 0.989 nan 8.310 nan 0.000 0.500 25 T N -0.988 113.770 114.554 0.341 0.000 2.906 25 T HA 0.851 5.201 4.350 0.001 0.000 0.295 25 T C -0.734 174.080 174.700 0.190 0.000 1.075 25 T CA -0.802 61.465 62.100 0.278 0.000 1.005 25 T CB 1.479 70.518 68.868 0.285 0.000 1.136 25 T HN 0.770 nan 8.240 nan 0.000 0.498 26 T N -2.612 112.043 114.554 0.169 0.000 2.906 26 T HA 0.681 5.032 4.350 0.001 0.000 0.295 26 T C 0.962 175.751 174.700 0.148 0.000 1.061 26 T CA -0.175 61.997 62.100 0.121 0.000 1.000 26 T CB 1.137 70.052 68.868 0.078 0.000 1.103 26 T HN 2.137 nan 8.240 nan 0.000 0.486 27 G N -0.363 108.503 108.800 0.109 0.000 2.159 27 G HA2 -0.211 3.749 3.960 0.001 0.000 0.256 27 G HA3 -0.211 3.749 3.960 0.001 0.000 0.256 27 G C 0.192 175.150 174.900 0.097 0.000 0.977 27 G CA -0.041 45.126 45.100 0.111 0.000 0.652 27 G HN 1.307 nan 8.290 nan 0.000 0.531 28 c N -0.131 118.503 118.600 0.056 0.000 2.441 28 c HA 0.731 5.301 4.570 0.001 0.000 0.318 28 c C 1.544 175.604 174.090 -0.050 0.000 1.222 28 c CA 0.142 56.433 56.329 -0.063 0.000 1.474 28 c CB 1.384 43.765 42.510 -0.215 0.000 2.125 28 c HN 0.544 nan 8.230 nan 0.000 0.479 29 E N 1.813 121.974 120.200 -0.065 0.000 2.028 29 E HA -0.013 4.338 4.350 0.001 0.000 0.190 29 E C 0.233 176.808 176.600 -0.042 0.000 0.984 29 E CA 0.988 57.365 56.400 -0.039 0.000 0.800 29 E CB 0.287 29.965 29.700 -0.037 0.000 0.758 29 E HN 0.727 nan 8.360 nan 0.000 0.448 30 S N 2.544 118.197 115.700 -0.078 0.000 2.259 30 S HA 0.315 4.786 4.470 0.001 0.000 0.181 30 S C -2.463 172.060 174.600 -0.128 0.000 1.589 30 S CA -1.099 57.061 58.200 -0.066 0.000 1.234 30 S CB 1.570 64.741 63.200 -0.048 0.000 1.119 30 S HN 0.235 nan 8.310 nan 0.000 0.458 31 P HA 0.519 nan 4.420 nan 0.000 0.279 31 P C -1.036 176.079 177.300 -0.309 0.000 1.252 31 P CA -0.517 62.362 63.100 -0.367 0.000 0.811 31 P CB 0.814 32.205 31.700 -0.516 0.000 1.035 32 F N 1.716 121.348 119.950 -0.530 0.000 2.540 32 F HA 0.596 5.124 4.527 0.000 0.000 0.317 32 F C -1.582 173.947 175.800 -0.451 0.000 1.104 32 F CA -1.182 56.612 58.000 -0.344 0.000 0.913 32 F CB 1.134 40.037 39.000 -0.161 0.000 1.170 32 F HN 0.106 nan 8.300 nan 0.000 0.450 33 F N 2.779 122.143 119.950 -0.976 0.000 2.538 33 F HA 0.746 5.273 4.527 0.001 0.000 0.325 33 F C -0.061 175.100 175.800 -1.065 0.000 1.066 33 F CA -0.710 56.807 58.000 -0.805 0.000 0.946 33 F CB 2.210 40.935 39.000 -0.459 0.000 1.199 33 F HN 0.525 nan 8.300 nan 0.000 0.473 34 S N 0.061 115.521 115.700 -0.400 0.000 2.537 34 S HA 0.696 5.166 4.470 0.001 0.000 0.270 34 S C -1.936 172.613 174.600 -0.084 0.000 1.142 34 S CA -0.933 57.169 58.200 -0.163 0.000 0.870 34 S CB 1.008 64.182 63.200 -0.043 0.000 1.112 34 S HN 0.589 nan 8.310 nan 0.000 0.466 35 W N 1.520 122.834 121.300 0.022 0.000 2.799 35 W HA 0.845 5.505 4.660 0.001 0.000 0.349 35 W C 0.390 176.950 176.519 0.069 0.000 1.100 35 W CA -0.523 56.861 57.345 0.065 0.000 1.174 35 W CB 1.869 31.381 29.460 0.086 0.000 1.427 35 W HN 1.101 nan 8.180 nan 0.000 0.547 36 R N -0.693 120.013 120.500 0.343 0.000 2.733 36 R HA 0.738 5.078 4.340 0.001 0.000 0.272 36 R C -0.820 175.506 176.300 0.044 0.000 1.029 36 R CA -0.927 55.266 56.100 0.154 0.000 0.888 36 R CB 1.304 31.654 30.300 0.082 0.000 1.251 36 R HN 0.399 nan 8.270 nan 0.000 0.464 37 T N -1.856 112.608 114.554 -0.150 0.000 2.936 37 T HA 0.075 4.425 4.350 0.001 0.000 0.282 37 T C 1.228 175.802 174.700 -0.211 0.000 1.003 37 T CA -0.451 61.425 62.100 -0.374 0.000 1.005 37 T CB 1.619 70.000 68.868 -0.811 0.000 1.097 37 T HN 0.762 nan 8.240 nan 0.000 0.532 38 Q N 1.200 120.891 119.800 -0.183 0.000 2.248 38 Q HA -0.154 4.187 4.340 0.001 0.000 0.208 38 Q C 1.454 177.414 176.000 -0.067 0.000 0.984 38 Q CA 1.954 57.712 55.803 -0.076 0.000 0.875 38 Q CB -0.820 27.901 28.738 -0.028 0.000 0.910 38 Q HN 0.953 nan 8.270 nan 0.000 0.433 39 I N -2.621 117.883 120.570 -0.109 0.000 3.856 39 I HA 0.284 4.454 4.170 0.001 0.000 0.330 39 I C -0.976 175.097 176.117 -0.075 0.000 1.546 39 I CA -0.543 60.718 61.300 -0.065 0.000 1.132 39 I CB 0.172 38.151 38.000 -0.035 0.000 1.157 39 I HN -0.247 nan 8.210 nan 0.000 0.440 40 D N 2.947 123.293 120.400 -0.090 0.000 2.697 40 D HA -0.162 4.478 4.640 0.001 0.000 0.235 40 D C 0.274 176.537 176.300 -0.062 0.000 1.167 40 D CA 1.389 55.352 54.000 -0.061 0.000 0.656 40 D CB -0.611 40.177 40.800 -0.020 0.000 1.025 40 D HN 0.759 nan 8.370 nan 0.000 0.419 41 S N -1.425 114.202 115.700 -0.121 0.000 2.704 41 S HA 0.777 5.247 4.470 0.001 0.000 0.305 41 S C -2.591 171.965 174.600 -0.074 0.000 1.107 41 S CA -1.465 56.680 58.200 -0.090 0.000 0.993 41 S CB 2.389 65.522 63.200 -0.110 0.000 1.110 41 S HN -0.196 nan 8.310 nan 0.000 0.534 42 P HA 0.077 nan 4.420 nan 0.000 0.266 42 P C 0.529 177.857 177.300 0.046 0.000 1.186 42 P CA -0.058 63.056 63.100 0.024 0.000 0.767 42 P CB 0.282 32.008 31.700 0.042 0.000 0.820 43 L N 1.530 122.806 121.223 0.087 0.000 2.179 43 L HA -0.079 4.261 4.340 0.001 0.000 0.208 43 L C 0.325 177.300 176.870 0.175 0.000 1.096 43 L CA 0.770 55.721 54.840 0.185 0.000 0.779 43 L CB -0.517 41.621 42.059 0.133 0.000 0.922 43 L HN 0.518 nan 8.230 nan 0.000 0.443 44 N N 0.847 119.597 118.700 0.084 0.000 2.738 44 N HA -0.132 4.608 4.740 0.001 0.000 0.249 44 N C -0.083 175.420 175.510 -0.012 0.000 1.047 44 N CA 1.010 54.091 53.050 0.052 0.000 0.707 44 N CB -1.361 37.184 38.487 0.097 0.000 0.937 44 N HN 0.580 nan 8.380 nan 0.000 0.545 45 G N -0.906 107.863 108.800 -0.052 0.000 2.506 45 G HA2 0.512 4.472 3.960 0.001 0.000 0.292 45 G HA3 0.512 4.472 3.960 0.001 0.000 0.292 45 G C -1.644 173.183 174.900 -0.122 0.000 1.425 45 G CA -0.801 44.218 45.100 -0.135 0.000 0.788 45 G HN 0.182 nan 8.290 nan 0.000 0.490 46 K N 0.538 120.849 120.400 -0.149 0.000 2.358 46 K HA 0.615 4.935 4.320 0.001 0.000 0.260 46 K C -0.698 175.818 176.600 -0.140 0.000 0.956 46 K CA -0.552 55.669 56.287 -0.111 0.000 0.834 46 K CB 1.757 34.208 32.500 -0.081 0.000 1.102 46 K HN 0.284 nan 8.250 nan 0.000 0.431 47 V N 3.655 123.513 119.914 -0.093 0.000 2.461 47 V HA 0.294 4.414 4.120 0.001 0.000 0.275 47 V C 0.012 176.103 176.094 -0.005 0.000 1.047 47 V CA -0.494 61.767 62.300 -0.065 0.000 0.955 47 V CB 1.040 32.886 31.823 0.039 0.000 0.988 47 V HN 0.950 nan 8.190 nan 0.000 0.471 48 T N 1.183 115.733 114.554 -0.008 0.000 2.879 48 T HA 0.537 4.888 4.350 0.001 0.000 0.290 48 T C -0.709 174.004 174.700 0.022 0.000 0.993 48 T CA -0.906 61.202 62.100 0.013 0.000 0.975 48 T CB 1.385 70.247 68.868 -0.010 0.000 0.981 48 T HN 0.437 nan 8.240 nan 0.000 0.439 49 N N 2.714 121.446 118.700 0.054 0.000 2.424 49 N HA 0.403 5.143 4.740 0.001 0.000 0.271 49 N C -0.865 174.686 175.510 0.069 0.000 0.985 49 N CA -0.519 52.571 53.050 0.066 0.000 0.921 49 N CB 1.722 40.304 38.487 0.157 0.000 1.149 49 N HN 0.735 nan 8.380 nan 0.000 0.492 50 E N 2.078 122.306 120.200 0.046 0.000 2.267 50 E HA 0.405 4.755 4.350 0.001 0.000 0.248 50 E C 0.683 177.330 176.600 0.077 0.000 0.899 50 E CA -0.475 55.956 56.400 0.052 0.000 0.764 50 E CB 0.407 30.122 29.700 0.024 0.000 1.227 50 E HN 0.720 nan 8.360 nan 0.000 0.421 51 G N 4.163 113.027 108.800 0.107 0.000 2.620 51 G HA2 -0.418 3.542 3.960 0.001 0.000 0.315 51 G HA3 -0.418 3.542 3.960 0.001 0.000 0.315 51 G C 0.753 175.775 174.900 0.202 0.000 1.179 51 G CA 0.957 46.130 45.100 0.121 0.000 0.971 51 G HN 0.787 nan 8.290 nan 0.000 0.544 52 T N -1.558 113.107 114.554 0.184 0.000 3.206 52 T HA 0.565 4.915 4.350 0.001 0.000 0.253 52 T C 0.400 175.284 174.700 0.306 0.000 1.042 52 T CA 1.212 63.486 62.100 0.291 0.000 0.931 52 T CB 0.167 69.148 68.868 0.188 0.000 1.029 52 T HN 0.940 nan 8.240 nan 0.000 0.564 53 T N 1.117 115.694 114.554 0.039 0.000 2.933 53 T HA 0.616 4.966 4.350 0.001 0.000 0.305 53 T C -1.122 173.251 174.700 -0.545 0.000 1.092 53 T CA -0.714 61.196 62.100 -0.316 0.000 1.008 53 T CB 2.046 70.845 68.868 -0.114 0.000 1.102 53 T HN 0.156 nan 8.240 nan 0.000 0.469 54 S N 1.267 116.491 115.700 -0.792 0.000 2.503 54 S HA 0.753 5.224 4.470 0.001 0.000 0.301 54 S C -0.819 173.777 174.600 -0.008 0.000 1.087 54 S CA -0.477 57.493 58.200 -0.383 0.000 1.042 54 S CB 0.953 63.878 63.200 -0.458 0.000 1.043 54 S HN 0.678 nan 8.310 nan 0.000 0.489 55 T N 4.477 119.039 114.554 0.014 0.000 2.824 55 T HA 0.472 4.823 4.350 0.001 0.000 0.282 55 T C -1.096 173.469 174.700 -0.225 0.000 0.993 55 T CA -0.449 61.619 62.100 -0.053 0.000 0.967 55 T CB 1.197 70.021 68.868 -0.074 0.000 0.960 55 T HN 0.508 nan 8.240 nan 0.000 0.441 56 L N 3.806 124.714 121.223 -0.526 0.000 2.277 56 L HA 0.504 4.844 4.340 0.001 0.000 0.284 56 L C -0.230 176.336 176.870 -0.507 0.000 1.028 56 L CA 0.042 54.432 54.840 -0.750 0.000 0.835 56 L CB 0.696 41.891 42.059 -1.441 0.000 1.215 56 L HN 0.597 nan 8.230 nan 0.000 0.425 57 T N 6.795 121.144 114.554 -0.341 0.000 2.733 57 T HA 0.490 4.840 4.350 0.001 0.000 0.294 57 T C 0.019 174.565 174.700 -0.257 0.000 0.956 57 T CA -0.004 61.944 62.100 -0.253 0.000 0.987 57 T CB 0.398 69.167 68.868 -0.166 0.000 0.920 57 T HN 0.530 nan 8.240 nan 0.000 0.470 58 M N 4.444 123.880 119.600 -0.273 0.000 2.023 58 M HA 0.401 4.881 4.480 0.001 0.000 0.325 58 M C -0.180 176.003 176.300 -0.195 0.000 0.963 58 M CA -0.603 54.550 55.300 -0.247 0.000 0.928 58 M CB 0.678 33.091 32.600 -0.312 0.000 1.429 58 M HN 0.359 nan 8.290 nan 0.000 0.404 59 N N 4.378 122.990 118.700 -0.148 0.000 2.558 59 N HA 0.503 5.243 4.740 0.001 0.000 0.285 59 N C -2.827 172.624 175.510 -0.097 0.000 1.112 59 N CA -1.130 51.847 53.050 -0.122 0.000 0.857 59 N CB 2.045 40.469 38.487 -0.105 0.000 1.376 59 N HN 0.318 nan 8.380 nan 0.000 0.526 60 P HA 0.243 nan 4.420 nan 0.000 0.279 60 P C -0.578 176.635 177.300 -0.145 0.000 1.252 60 P CA -0.588 62.441 63.100 -0.119 0.000 0.811 60 P CB 1.356 32.993 31.700 -0.105 0.000 1.035 61 V N 0.630 120.435 119.914 -0.183 0.000 2.686 61 V HA 0.423 4.544 4.120 0.001 0.000 0.295 61 V C 0.146 176.107 176.094 -0.222 0.000 1.055 61 V CA 0.583 62.755 62.300 -0.213 0.000 1.050 61 V CB 0.802 32.466 31.823 -0.266 0.000 0.984 61 V HN 0.923 nan 8.190 nan 0.000 0.482 62 S N 3.841 119.414 115.700 -0.212 0.000 2.819 62 S HA 0.493 4.964 4.470 0.001 0.000 0.299 62 S C 0.366 174.794 174.600 -0.287 0.000 1.192 62 S CA -0.364 57.680 58.200 -0.261 0.000 0.847 62 S CB 1.077 64.209 63.200 -0.112 0.000 1.224 62 S HN 0.601 nan 8.310 nan 0.000 0.537 63 F N 1.509 121.345 119.950 -0.190 0.000 2.202 63 F HA 0.082 4.609 4.527 0.001 0.000 0.301 63 F C 2.453 178.142 175.800 -0.184 0.000 1.082 63 F CA 1.583 59.440 58.000 -0.239 0.000 1.313 63 F CB -0.570 38.270 39.000 -0.266 0.000 1.024 63 F HN 0.685 nan 8.300 nan 0.000 0.495 64 G N -0.938 107.904 108.800 0.070 0.000 2.882 64 G HA2 -0.160 3.800 3.960 0.001 0.000 0.206 64 G HA3 -0.160 3.800 3.960 0.001 0.000 0.206 64 G C 0.864 175.841 174.900 0.130 0.000 1.155 64 G CA 0.324 45.475 45.100 0.085 0.000 0.800 64 G HN 0.408 nan 8.290 nan 0.000 0.524 65 N N -0.558 118.168 118.700 0.044 0.000 2.187 65 N HA 0.103 4.843 4.740 0.001 0.000 0.212 65 N C 0.249 175.812 175.510 0.089 0.000 1.152 65 N CA -0.182 52.977 53.050 0.182 0.000 0.872 65 N CB 0.759 39.264 38.487 0.030 0.000 1.025 65 N HN 0.281 nan 8.380 nan 0.000 0.514 66 E N 1.973 122.047 120.200 -0.209 0.000 1.861 66 E HA 0.051 4.402 4.350 0.001 0.000 0.263 66 E C -0.882 175.461 176.600 -0.428 0.000 1.137 66 E CA 0.064 56.333 56.400 -0.217 0.000 0.944 66 E CB -0.097 29.503 29.700 -0.166 0.000 1.092 66 E HN 0.248 nan 8.360 nan 0.000 0.420 67 H N 0.342 119.428 119.070 0.026 0.000 2.932 67 H HA 0.177 4.734 4.556 0.001 0.000 0.307 67 H C -1.008 174.277 175.328 -0.071 0.000 1.391 67 H CA -0.875 55.105 56.048 -0.113 0.000 1.130 67 H CB 1.425 30.922 29.762 -0.442 0.000 1.836 67 H HN 0.158 nan 8.280 nan 0.000 0.522 68 S N 1.001 116.735 115.700 0.056 0.000 2.438 68 S HA 0.333 4.803 4.470 0.001 0.000 0.293 68 S C -0.735 173.836 174.600 -0.048 0.000 1.141 68 S CA -0.494 57.751 58.200 0.075 0.000 1.080 68 S CB -0.080 63.158 63.200 0.064 0.000 0.978 68 S HN 0.229 nan 8.310 nan 0.000 0.479 69 Y N 2.639 123.043 120.300 0.173 0.000 2.326 69 Y HA 0.455 5.005 4.550 0.000 0.000 0.337 69 Y C -0.073 176.011 175.900 0.307 0.000 1.023 69 Y CA -0.577 57.658 58.100 0.225 0.000 1.143 69 Y CB 0.734 39.312 38.460 0.197 0.000 1.183 69 Y HN 0.461 nan 8.280 nan 0.000 0.485 70 L N 4.322 125.767 121.223 0.369 0.000 2.305 70 L HA 0.400 4.740 4.340 0.001 0.000 0.284 70 L C -0.586 176.339 176.870 0.091 0.000 1.013 70 L CA -0.569 54.395 54.840 0.207 0.000 0.819 70 L CB 1.275 43.388 42.059 0.089 0.000 1.227 70 L HN 0.681 nan 8.230 nan 0.000 0.417 71 c N 2.836 121.293 118.600 -0.237 0.000 2.415 71 c HA 0.530 5.100 4.570 0.001 0.000 0.369 71 c C 0.608 174.499 174.090 -0.332 0.000 1.279 71 c CA -0.174 55.712 56.329 -0.738 0.000 1.886 71 c CB 0.003 41.826 42.510 -1.144 0.000 2.468 71 c HN 0.811 nan 8.230 nan 0.000 0.553 72 T N 5.945 120.341 114.554 -0.262 0.000 2.770 72 T HA 0.591 4.941 4.350 0.001 0.000 0.297 72 T C 0.018 174.648 174.700 -0.117 0.000 0.997 72 T CA -0.080 61.950 62.100 -0.118 0.000 0.949 72 T CB 0.920 69.759 68.868 -0.048 0.000 0.941 72 T HN 0.974 nan 8.240 nan 0.000 0.457 73 A N 3.469 126.263 122.820 -0.044 0.000 2.290 73 A HA 0.703 5.023 4.320 0.001 0.000 0.310 73 A C 0.311 177.913 177.584 0.031 0.000 1.202 73 A CA -0.555 51.431 52.037 -0.085 0.000 0.837 73 A CB 0.573 19.630 19.000 0.096 0.000 1.139 73 A HN 0.661 nan 8.150 nan 0.000 0.509 74 T N 1.598 116.057 114.554 -0.159 0.000 2.807 74 T HA 0.483 4.833 4.350 0.001 0.000 0.279 74 T C -1.059 173.385 174.700 -0.427 0.000 0.993 74 T CA -0.237 61.788 62.100 -0.125 0.000 0.970 74 T CB 0.929 69.807 68.868 0.016 0.000 0.950 74 T HN 0.816 nan 8.240 nan 0.000 0.441 75 c N 4.219 122.424 118.600 -0.658 0.000 2.431 75 c HA 0.603 5.173 4.570 0.001 0.000 0.321 75 c C 0.871 174.716 174.090 -0.407 0.000 1.202 75 c CA -0.138 55.703 56.329 -0.814 0.000 1.398 75 c CB -0.475 40.979 42.510 -1.760 0.000 2.047 75 c HN 1.164 nan 8.230 nan 0.000 0.465 76 E N 1.962 122.006 120.200 -0.260 0.000 3.289 76 E HA -0.275 4.076 4.350 0.001 0.000 0.386 76 E C 0.763 177.301 176.600 -0.102 0.000 1.526 76 E CA 1.957 58.272 56.400 -0.143 0.000 1.519 76 E CB -1.204 28.432 29.700 -0.107 0.000 1.657 76 E HN 0.785 nan 8.360 nan 0.000 0.479 77 S N 0.580 116.246 115.700 -0.057 0.000 2.557 77 S HA 0.206 4.677 4.470 0.001 0.000 0.223 77 S C -0.165 174.436 174.600 0.002 0.000 0.969 77 S CA -0.043 58.139 58.200 -0.030 0.000 0.927 77 S CB 0.163 63.352 63.200 -0.019 0.000 0.806 77 S HN 0.147 nan 8.310 nan 0.000 0.489 78 R N 2.481 122.993 120.500 0.019 0.000 2.407 78 R HA 0.467 4.808 4.340 0.001 0.000 0.303 78 R C -0.267 176.159 176.300 0.210 0.000 0.981 78 R CA -0.566 55.605 56.100 0.118 0.000 0.905 78 R CB 0.945 31.359 30.300 0.191 0.000 1.099 78 R HN 0.202 nan 8.270 nan 0.000 0.459 79 K N 2.455 122.964 120.400 0.182 0.000 2.207 79 K HA 0.543 4.863 4.320 0.001 0.000 0.255 79 K C -0.995 175.682 176.600 0.129 0.000 0.941 79 K CA -0.672 55.728 56.287 0.189 0.000 0.825 79 K CB 1.479 34.035 32.500 0.092 0.000 1.119 79 K HN 0.317 nan 8.250 nan 0.000 0.430 80 L N 1.851 123.138 121.223 0.106 0.000 2.341 80 L HA 0.499 4.839 4.340 0.001 0.000 0.267 80 L C -0.521 176.329 176.870 -0.033 0.000 1.009 80 L CA -0.916 53.887 54.840 -0.061 0.000 0.819 80 L CB 2.324 44.222 42.059 -0.269 0.000 1.323 80 L HN 0.804 nan 8.230 nan 0.000 0.425 81 E N 1.849 122.018 120.200 -0.052 0.000 2.343 81 E HA 0.567 4.917 4.350 0.001 0.000 0.270 81 E C -1.351 175.220 176.600 -0.048 0.000 0.895 81 E CA -0.996 55.376 56.400 -0.046 0.000 0.767 81 E CB 3.397 33.082 29.700 -0.025 0.000 1.248 81 E HN 0.272 nan 8.360 nan 0.000 0.440 82 K N 0.769 121.140 120.400 -0.047 0.000 2.575 82 K HA 0.419 4.739 4.320 0.001 0.000 0.255 82 K C -1.237 175.371 176.600 0.014 0.000 0.953 82 K CA -0.406 55.869 56.287 -0.021 0.000 0.840 82 K CB 1.850 34.333 32.500 -0.029 0.000 1.303 82 K HN 0.677 nan 8.250 nan 0.000 0.438 83 G N 3.044 111.879 108.800 0.059 0.000 2.471 83 G HA2 0.762 4.723 3.960 0.001 0.000 0.332 83 G HA3 0.762 4.723 3.960 0.001 0.000 0.332 83 G C -0.904 174.094 174.900 0.165 0.000 1.176 83 G CA -0.718 44.458 45.100 0.126 0.000 0.949 83 G HN 0.472 nan 8.290 nan 0.000 0.488 84 I N -0.040 120.675 120.570 0.241 0.000 2.534 84 I HA 0.221 4.391 4.170 0.001 0.000 0.288 84 I C -0.439 175.829 176.117 0.251 0.000 1.077 84 I CA -0.666 60.776 61.300 0.237 0.000 1.051 84 I CB 2.504 40.675 38.000 0.284 0.000 1.234 84 I HN 0.500 nan 8.210 nan 0.000 0.425 85 Q N 5.669 125.586 119.800 0.196 0.000 2.279 85 Q HA 0.474 4.815 4.340 0.001 0.000 0.256 85 Q C -1.581 174.547 176.000 0.213 0.000 0.937 85 Q CA -0.338 55.575 55.803 0.183 0.000 0.933 85 Q CB 1.488 30.304 28.738 0.130 0.000 1.189 85 Q HN 0.518 nan 8.270 nan 0.000 0.417 86 V N 5.002 125.055 119.914 0.232 0.000 2.328 86 V HA 0.314 4.434 4.120 0.001 0.000 0.278 86 V C -0.318 175.854 176.094 0.130 0.000 1.021 86 V CA -0.563 61.851 62.300 0.189 0.000 0.838 86 V CB 1.197 33.130 31.823 0.184 0.000 0.999 86 V HN 0.871 nan 8.190 nan 0.000 0.447 87 E N 4.497 124.775 120.200 0.129 0.000 2.242 87 E HA 0.708 5.058 4.350 0.001 0.000 0.275 87 E C -0.619 176.043 176.600 0.103 0.000 1.002 87 E CA -0.588 55.881 56.400 0.116 0.000 0.841 87 E CB 2.377 32.152 29.700 0.124 0.000 1.109 87 E HN 0.751 nan 8.360 nan 0.000 0.394 88 I N -0.519 120.117 120.570 0.110 0.000 2.828 88 I HA 0.673 4.844 4.170 0.001 0.000 0.302 88 I C -1.237 175.012 176.117 0.220 0.000 1.101 88 I CA -1.066 60.271 61.300 0.061 0.000 1.031 88 I CB 1.586 39.497 38.000 -0.147 0.000 1.231 88 I HN 0.575 nan 8.210 nan 0.000 0.427 89 Y N 1.687 122.007 120.300 0.033 0.000 2.638 89 Y HA 0.821 5.371 4.550 0.001 0.000 0.335 89 Y C -1.340 174.580 175.900 0.033 0.000 1.155 89 Y CA -1.207 56.932 58.100 0.066 0.000 1.046 89 Y CB 1.492 39.956 38.460 0.007 0.000 1.303 89 Y HN 0.716 nan 8.280 nan 0.000 0.460 90 S N 2.145 117.881 115.700 0.061 0.000 2.614 90 S HA 0.701 5.172 4.470 0.001 0.000 0.275 90 S C -2.257 172.520 174.600 0.295 0.000 1.161 90 S CA -0.403 57.796 58.200 -0.001 0.000 0.969 90 S CB 0.701 63.899 63.200 -0.002 0.000 1.059 90 S HN 0.737 nan 8.310 nan 0.000 0.482 91 F N 7.279 127.279 119.950 0.083 0.000 2.632 91 F HA 0.415 4.942 4.527 0.000 0.000 0.378 91 F C -2.339 173.503 175.800 0.070 0.000 1.478 91 F CA -1.715 56.356 58.000 0.118 0.000 1.089 91 F CB 1.397 40.511 39.000 0.191 0.000 1.917 91 F HN 0.425 nan 8.300 nan 0.000 0.538 92 P HA 0.079 nan 4.420 nan 0.000 0.245 92 P C -0.358 176.874 177.300 -0.114 0.000 1.206 92 P CA 0.647 63.720 63.100 -0.045 0.000 0.781 92 P CB 0.671 32.357 31.700 -0.022 0.000 0.994 93 K N -0.015 120.290 120.400 -0.158 0.000 2.469 93 K HA 0.310 4.630 4.320 0.001 0.000 0.254 93 K C -0.621 175.852 176.600 -0.212 0.000 0.939 93 K CA -0.823 55.377 56.287 -0.145 0.000 0.812 93 K CB 1.725 34.193 32.500 -0.055 0.000 1.301 93 K HN -0.207 nan 8.250 nan 0.000 0.433 94 D N 3.306 123.612 120.400 -0.156 0.000 2.362 94 D HA 0.100 4.740 4.640 0.001 0.000 0.242 94 D C -1.997 174.267 176.300 -0.060 0.000 1.132 94 D CA -0.986 52.934 54.000 -0.132 0.000 0.907 94 D CB 0.554 41.304 40.800 -0.084 0.000 1.195 94 D HN 0.251 nan 8.370 nan 0.000 0.429 95 P HA 0.072 nan 4.420 nan 0.000 0.273 95 P C -0.644 176.670 177.300 0.025 0.000 1.250 95 P CA -0.194 62.925 63.100 0.031 0.000 0.793 95 P CB 0.762 32.501 31.700 0.066 0.000 1.011 96 E N 1.036 121.260 120.200 0.040 0.000 2.216 96 E HA 0.412 4.762 4.350 0.001 0.000 0.260 96 E C -0.902 175.737 176.600 0.066 0.000 0.880 96 E CA -0.749 55.675 56.400 0.040 0.000 0.765 96 E CB 0.676 30.392 29.700 0.028 0.000 1.174 96 E HN 0.277 nan 8.360 nan 0.000 0.417 97 I N 3.772 124.383 120.570 0.067 0.000 2.472 97 I HA 0.262 4.433 4.170 0.001 0.000 0.290 97 I C 0.083 176.294 176.117 0.156 0.000 1.016 97 I CA -0.663 60.690 61.300 0.087 0.000 1.348 97 I CB 1.032 39.068 38.000 0.060 0.000 1.417 97 I HN 0.596 nan 8.210 nan 0.000 0.521 98 H N 6.722 125.807 119.070 0.025 0.000 3.240 98 H HA 0.393 4.949 4.556 0.001 0.000 0.326 98 H C -1.559 173.790 175.328 0.036 0.000 1.015 98 H CA -0.787 55.277 56.048 0.028 0.000 1.504 98 H CB 1.185 30.962 29.762 0.024 0.000 1.754 98 H HN 0.486 nan 8.280 nan 0.000 0.505 99 L N 3.915 125.126 121.223 -0.020 0.000 2.380 99 L HA 0.110 4.451 4.340 0.001 0.000 0.273 99 L C 1.555 178.299 176.870 -0.210 0.000 1.138 99 L CA -0.353 54.435 54.840 -0.088 0.000 0.832 99 L CB 1.336 43.414 42.059 0.032 0.000 1.124 99 L HN 0.645 nan 8.230 nan 0.000 0.454 100 S N 1.595 117.184 115.700 -0.186 0.000 2.528 100 S HA 0.025 4.495 4.470 0.001 0.000 0.244 100 S C 0.768 175.345 174.600 -0.037 0.000 0.982 100 S CA 0.894 59.011 58.200 -0.139 0.000 0.953 100 S CB -0.166 62.992 63.200 -0.070 0.000 0.754 100 S HN 1.022 nan 8.310 nan 0.000 0.529 101 G N 1.017 109.814 108.800 -0.005 0.000 2.334 101 G HA2 0.118 4.078 3.960 0.001 0.000 0.249 101 G HA3 0.118 4.078 3.960 0.001 0.000 0.249 101 G C -3.129 171.783 174.900 0.021 0.000 1.327 101 G CA -0.944 44.170 45.100 0.024 0.000 0.979 101 G HN 0.029 nan 8.290 nan 0.000 0.471 102 P HA 0.272 nan 4.420 nan 0.000 0.258 102 P C -0.257 177.044 177.300 0.001 0.000 1.172 102 P CA 0.144 63.250 63.100 0.010 0.000 0.762 102 P CB 0.665 32.368 31.700 0.005 0.000 0.764 103 L N 3.901 125.126 121.223 0.003 0.000 2.325 103 L HA 0.279 4.619 4.340 0.001 0.000 0.284 103 L C -0.144 176.713 176.870 -0.021 0.000 1.089 103 L CA 0.373 55.208 54.840 -0.008 0.000 0.836 103 L CB -0.186 41.878 42.059 0.008 0.000 1.184 103 L HN 0.320 nan 8.230 nan 0.000 0.444 104 E N 4.294 124.470 120.200 -0.040 0.000 2.272 104 E HA 0.643 4.993 4.350 0.001 0.000 0.269 104 E C -0.759 175.804 176.600 -0.063 0.000 0.877 104 E CA -1.077 55.299 56.400 -0.040 0.000 0.755 104 E CB 1.630 31.311 29.700 -0.032 0.000 1.192 104 E HN 0.843 nan 8.360 nan 0.000 0.422 105 A N 1.741 124.528 122.820 -0.055 0.000 2.566 105 A HA 0.381 4.701 4.320 0.001 0.000 0.245 105 A C 1.346 178.885 177.584 -0.075 0.000 1.056 105 A CA 1.079 53.075 52.037 -0.069 0.000 0.757 105 A CB -0.704 18.267 19.000 -0.048 0.000 0.979 105 A HN 0.986 nan 8.150 nan 0.000 0.508 106 G N 1.418 110.156 108.800 -0.103 0.000 2.179 106 G HA2 -0.229 3.731 3.960 0.001 0.000 0.260 106 G HA3 -0.229 3.731 3.960 0.001 0.000 0.260 106 G C 0.402 175.248 174.900 -0.090 0.000 0.977 106 G CA 0.644 45.689 45.100 -0.092 0.000 0.641 106 G HN 0.820 nan 8.290 nan 0.000 0.533 107 K N 1.717 122.059 120.400 -0.097 0.000 2.234 107 K HA 0.390 4.711 4.320 0.001 0.000 0.277 107 K C -2.266 174.275 176.600 -0.099 0.000 1.038 107 K CA -1.992 54.249 56.287 -0.077 0.000 0.888 107 K CB 1.643 34.109 32.500 -0.056 0.000 1.091 107 K HN 0.129 nan 8.250 nan 0.000 0.467 108 P HA 0.078 nan 4.420 nan 0.000 0.264 108 P C -0.446 176.839 177.300 -0.024 0.000 1.193 108 P CA 0.114 63.183 63.100 -0.051 0.000 0.763 108 P CB 0.688 32.379 31.700 -0.015 0.000 0.810 109 I N 2.196 122.769 120.570 0.006 0.000 2.619 109 I HA 0.230 4.401 4.170 0.001 0.000 0.292 109 I C -0.520 175.665 176.117 0.113 0.000 1.100 109 I CA -0.539 60.786 61.300 0.040 0.000 1.043 109 I CB 2.302 40.316 38.000 0.025 0.000 1.239 109 I HN 0.132 nan 8.210 nan 0.000 0.420 110 T N 6.259 120.840 114.554 0.045 0.000 2.780 110 T HA 0.353 4.703 4.350 0.001 0.000 0.294 110 T C -0.365 174.321 174.700 -0.023 0.000 0.949 110 T CA -0.313 61.801 62.100 0.023 0.000 1.074 110 T CB 0.991 69.848 68.868 -0.018 0.000 0.910 110 T HN 0.260 nan 8.240 nan 0.000 0.501 111 V N 4.830 124.740 119.914 -0.006 0.000 2.364 111 V HA 0.398 4.518 4.120 0.001 0.000 0.272 111 V C 0.336 176.404 176.094 -0.043 0.000 1.036 111 V CA -0.755 61.523 62.300 -0.035 0.000 0.880 111 V CB 0.997 32.788 31.823 -0.053 0.000 0.991 111 V HN 0.711 nan 8.190 nan 0.000 0.460 112 K N 4.285 124.656 120.400 -0.048 0.000 2.293 112 K HA 0.515 4.836 4.320 0.001 0.000 0.267 112 K C -1.009 175.625 176.600 0.057 0.000 1.010 112 K CA -0.386 55.908 56.287 0.011 0.000 0.875 112 K CB 1.226 33.751 32.500 0.041 0.000 1.106 112 K HN 0.791 nan 8.250 nan 0.000 0.450 113 c N 3.882 122.513 118.600 0.051 0.000 2.281 113 c HA 0.621 5.191 4.570 0.001 0.000 0.323 113 c C -0.603 173.536 174.090 0.082 0.000 1.270 113 c CA -0.156 56.210 56.329 0.063 0.000 1.559 113 c CB -0.052 42.483 42.510 0.043 0.000 2.239 113 c HN 0.861 nan 8.230 nan 0.000 0.488 114 S N 3.448 119.197 115.700 0.081 0.000 2.566 114 S HA 0.833 5.303 4.470 0.001 0.000 0.298 114 S C -0.903 173.743 174.600 0.076 0.000 1.083 114 S CA -0.587 57.658 58.200 0.075 0.000 0.978 114 S CB 1.859 65.096 63.200 0.063 0.000 1.073 114 S HN 0.810 nan 8.310 nan 0.000 0.491 115 V N 0.601 120.560 119.914 0.075 0.000 2.638 115 V HA 0.879 4.999 4.120 0.001 0.000 0.306 115 V C -0.114 176.038 176.094 0.097 0.000 1.052 115 V CA -0.988 61.375 62.300 0.106 0.000 0.885 115 V CB 1.100 33.034 31.823 0.186 0.000 0.999 115 V HN 0.996 nan 8.190 nan 0.000 0.424 116 A N 2.182 125.059 122.820 0.095 0.000 2.306 116 A HA 0.756 5.077 4.320 0.001 0.000 0.330 116 A C 0.186 177.853 177.584 0.137 0.000 1.146 116 A CA -0.282 51.814 52.037 0.097 0.000 0.827 116 A CB 0.344 19.380 19.000 0.059 0.000 1.178 116 A HN 1.060 nan 8.150 nan 0.000 0.490 117 D N -0.344 120.147 120.400 0.152 0.000 2.723 117 D HA -0.126 4.515 4.640 0.001 0.000 0.236 117 D C -0.407 176.011 176.300 0.196 0.000 1.138 117 D CA 1.089 55.183 54.000 0.157 0.000 0.676 117 D CB -1.735 39.124 40.800 0.098 0.000 1.069 117 D HN 0.285 nan 8.370 nan 0.000 0.430 118 V N 0.631 120.692 119.914 0.245 0.000 2.481 118 V HA 0.564 4.684 4.120 0.001 0.000 0.286 118 V C -0.183 175.931 176.094 0.034 0.000 1.042 118 V CA -0.492 61.939 62.300 0.219 0.000 0.928 118 V CB 1.791 33.772 31.823 0.263 0.000 0.986 118 V HN 0.239 nan 8.190 nan 0.000 0.462 119 Y N 7.021 127.254 120.300 -0.111 0.000 2.399 119 Y HA 0.570 5.120 4.550 0.001 0.000 0.327 119 Y C -2.856 172.999 175.900 -0.076 0.000 1.111 119 Y CA -1.834 56.134 58.100 -0.220 0.000 1.047 119 Y CB 2.882 41.276 38.460 -0.109 0.000 1.259 119 Y HN 0.469 nan 8.280 nan 0.000 0.434 120 P HA 0.212 nan 4.420 nan 0.000 0.287 120 P C 0.139 177.187 177.300 -0.420 0.000 1.270 120 P CA -0.180 62.288 63.100 -1.054 0.000 0.844 120 P CB 1.417 32.545 31.700 -0.955 0.000 1.068 121 F N 1.620 121.483 119.950 -0.145 0.000 2.102 121 F HA -0.168 4.359 4.527 0.000 0.000 0.298 121 F C 1.896 177.696 175.800 0.000 0.000 1.105 121 F CA 2.055 60.019 58.000 -0.060 0.000 1.239 121 F CB -1.901 37.087 39.000 -0.020 0.000 0.991 121 F HN 0.305 nan 8.300 nan 0.000 0.474 122 D N -0.792 119.711 120.400 0.172 0.000 2.389 122 D HA -0.155 4.486 4.640 0.001 0.000 0.221 122 D C 1.599 177.930 176.300 0.051 0.000 0.974 122 D CA 0.655 54.722 54.000 0.111 0.000 0.923 122 D CB -0.429 40.408 40.800 0.062 0.000 0.892 122 D HN 0.070 nan 8.370 nan 0.000 0.518 123 R N -0.477 120.025 120.500 0.005 0.000 2.393 123 R HA 0.304 4.645 4.340 0.001 0.000 0.244 123 R C -0.232 176.067 176.300 -0.001 0.000 0.920 123 R CA -0.436 55.653 56.100 -0.019 0.000 1.076 123 R CB -0.077 30.171 30.300 -0.087 0.000 1.119 123 R HN 0.269 nan 8.270 nan 0.000 0.524 124 L N 0.912 122.179 121.223 0.073 0.000 2.307 124 L HA 0.364 4.705 4.340 0.001 0.000 0.284 124 L C -0.572 176.418 176.870 0.200 0.000 1.023 124 L CA -0.295 54.603 54.840 0.097 0.000 0.810 124 L CB 1.579 43.716 42.059 0.130 0.000 1.231 124 L HN -0.049 nan 8.230 nan 0.000 0.423 125 E N 4.873 125.144 120.200 0.119 0.000 2.199 125 E HA 0.498 4.848 4.350 0.001 0.000 0.265 125 E C -1.462 175.218 176.600 0.133 0.000 0.882 125 E CA -0.555 55.912 56.400 0.112 0.000 0.759 125 E CB 1.343 31.069 29.700 0.044 0.000 1.148 125 E HN 0.636 nan 8.360 nan 0.000 0.412 126 I N 3.830 124.498 120.570 0.164 0.000 2.378 126 I HA 0.316 4.487 4.170 0.001 0.000 0.291 126 I C -0.745 175.408 176.117 0.060 0.000 0.992 126 I CA -0.784 60.605 61.300 0.148 0.000 1.154 126 I CB 1.473 39.600 38.000 0.212 0.000 1.315 126 I HN 0.367 nan 8.210 nan 0.000 0.448 127 D N 6.375 126.797 120.400 0.037 0.000 2.375 127 D HA 0.394 5.035 4.640 0.001 0.000 0.247 127 D C -0.937 175.347 176.300 -0.027 0.000 1.061 127 D CA -0.392 53.602 54.000 -0.011 0.000 0.834 127 D CB 2.966 43.755 40.800 -0.018 0.000 1.247 127 D HN 0.141 nan 8.370 nan 0.000 0.489 128 L N 3.382 124.564 121.223 -0.068 0.000 2.276 128 L HA 0.394 4.735 4.340 0.001 0.000 0.286 128 L C -1.451 175.329 176.870 -0.151 0.000 1.024 128 L CA -0.361 54.420 54.840 -0.098 0.000 0.826 128 L CB 0.536 42.523 42.059 -0.119 0.000 1.211 128 L HN 0.220 nan 8.230 nan 0.000 0.422 129 L N 4.543 125.693 121.223 -0.122 0.000 2.322 129 L HA 0.609 4.949 4.340 0.001 0.000 0.269 129 L C -0.016 176.796 176.870 -0.096 0.000 1.012 129 L CA -0.422 54.338 54.840 -0.135 0.000 0.815 129 L CB 1.397 43.412 42.059 -0.074 0.000 1.295 129 L HN 0.431 nan 8.230 nan 0.000 0.438 130 K N 1.292 121.664 120.400 -0.046 0.000 2.687 130 K HA 0.541 4.861 4.320 0.001 0.000 0.197 130 K C 0.008 176.667 176.600 0.098 0.000 1.049 130 K CA 0.491 56.804 56.287 0.045 0.000 1.030 130 K CB 0.435 33.005 32.500 0.118 0.000 1.261 130 K HN 0.806 nan 8.250 nan 0.000 0.565 131 G N 3.390 112.226 108.800 0.061 0.000 2.520 131 G HA2 -0.287 3.674 3.960 0.001 0.000 0.248 131 G HA3 -0.287 3.674 3.960 0.001 0.000 0.248 131 G C -0.351 174.583 174.900 0.057 0.000 1.161 131 G CA 0.201 45.338 45.100 0.062 0.000 0.946 131 G HN 0.616 nan 8.290 nan 0.000 0.565 132 D N 0.941 121.384 120.400 0.071 0.000 2.395 132 D HA 0.221 4.862 4.640 0.001 0.000 0.226 132 D C 0.686 177.046 176.300 0.099 0.000 1.146 132 D CA 0.310 54.346 54.000 0.060 0.000 0.830 132 D CB -0.182 40.646 40.800 0.047 0.000 0.958 132 D HN 0.663 nan 8.370 nan 0.000 0.501 133 H N 1.122 120.189 119.070 -0.005 0.000 2.581 133 H HA 0.291 4.847 4.556 0.001 0.000 0.308 133 H C -0.532 174.780 175.328 -0.026 0.000 1.040 133 H CA -0.838 55.203 56.048 -0.011 0.000 1.231 133 H CB 0.772 30.532 29.762 -0.003 0.000 1.396 133 H HN 0.046 nan 8.280 nan 0.000 0.467 134 L N 6.057 127.068 121.223 -0.355 0.000 2.418 134 L HA 0.013 4.353 4.340 0.001 0.000 0.274 134 L C 0.843 177.326 176.870 -0.645 0.000 1.135 134 L CA -0.048 54.568 54.840 -0.373 0.000 0.870 134 L CB 0.535 42.492 42.059 -0.170 0.000 1.154 134 L HN 0.837 nan 8.230 nan 0.000 0.462 135 M N 3.656 122.950 119.600 -0.510 0.000 2.556 135 M HA 0.143 4.623 4.480 0.001 0.000 0.264 135 M C 0.371 176.540 176.300 -0.217 0.000 1.163 135 M CA 0.891 55.952 55.300 -0.398 0.000 1.186 135 M CB 0.297 32.683 32.600 -0.357 0.000 1.321 135 M HN 0.422 nan 8.290 nan 0.000 0.485 136 K N 0.365 120.653 120.400 -0.186 0.000 2.562 136 K HA 0.335 4.655 4.320 0.001 0.000 0.267 136 K C -1.582 174.954 176.600 -0.106 0.000 0.938 136 K CA -0.477 55.735 56.287 -0.125 0.000 0.840 136 K CB 1.974 34.410 32.500 -0.106 0.000 1.390 136 K HN 0.108 nan 8.250 nan 0.000 0.428 137 S N 1.965 117.610 115.700 -0.091 0.000 2.536 137 S HA 0.529 5.000 4.470 0.001 0.000 0.287 137 S C -1.295 173.240 174.600 -0.109 0.000 1.101 137 S CA -0.779 57.375 58.200 -0.077 0.000 0.950 137 S CB 2.048 65.208 63.200 -0.066 0.000 1.056 137 S HN 0.522 nan 8.310 nan 0.000 0.481 138 Q N 0.861 120.586 119.800 -0.126 0.000 2.356 138 Q HA 0.587 4.927 4.340 0.001 0.000 0.270 138 Q C -1.369 174.410 176.000 -0.368 0.000 1.058 138 Q CA -0.202 55.426 55.803 -0.291 0.000 0.802 138 Q CB 1.920 30.459 28.738 -0.332 0.000 1.303 138 Q HN 0.845 nan 8.270 nan 0.000 0.444 139 E N 2.069 121.960 120.200 -0.515 0.000 2.299 139 E HA 0.525 4.875 4.350 0.001 0.000 0.265 139 E C -1.143 175.087 176.600 -0.617 0.000 0.911 139 E CA -0.662 55.535 56.400 -0.339 0.000 0.789 139 E CB 1.371 30.989 29.700 -0.137 0.000 1.246 139 E HN 0.515 nan 8.360 nan 0.000 0.427 140 F N 1.864 121.816 119.950 0.003 0.000 2.564 140 F HA 0.201 4.728 4.527 0.001 0.000 0.329 140 F C 0.453 176.274 175.800 0.034 0.000 1.458 140 F CA -0.389 57.609 58.000 -0.003 0.000 1.117 140 F CB 0.106 39.084 39.000 -0.036 0.000 1.383 140 F HN 0.280 nan 8.300 nan 0.000 0.571 141 L N -1.394 119.906 121.223 0.127 0.000 2.599 141 L HA 0.259 4.600 4.340 0.001 0.000 0.230 141 L C 0.181 177.106 176.870 0.093 0.000 1.141 141 L CA 0.652 55.551 54.840 0.099 0.000 0.877 141 L CB -0.370 41.715 42.059 0.045 0.000 1.009 141 L HN 0.043 nan 8.230 nan 0.000 0.447 142 E N 1.259 121.519 120.200 0.100 0.000 2.255 142 E HA 0.402 4.753 4.350 0.001 0.000 0.245 142 E C -1.127 175.531 176.600 0.096 0.000 0.909 142 E CA -0.005 56.442 56.400 0.078 0.000 0.747 142 E CB 1.724 31.447 29.700 0.039 0.000 1.215 142 E HN 0.140 nan 8.360 nan 0.000 0.424 143 D N 1.329 121.795 120.400 0.110 0.000 2.738 143 D HA 0.416 5.056 4.640 0.001 0.000 0.237 143 D C -0.526 175.832 176.300 0.096 0.000 1.123 143 D CA -0.654 53.405 54.000 0.097 0.000 0.856 143 D CB 2.186 43.104 40.800 0.197 0.000 1.552 143 D HN 0.319 nan 8.370 nan 0.000 0.480 144 A N 2.537 125.393 122.820 0.061 0.000 2.507 144 A HA 0.269 4.589 4.320 0.001 0.000 0.270 144 A C -0.114 177.506 177.584 0.061 0.000 1.318 144 A CA -0.045 52.023 52.037 0.052 0.000 0.924 144 A CB 0.153 19.169 19.000 0.027 0.000 1.061 144 A HN 0.395 nan 8.150 nan 0.000 0.516 145 D N -1.164 119.301 120.400 0.109 0.000 2.668 145 D HA 0.185 4.826 4.640 0.001 0.000 0.234 145 D C 1.091 177.508 176.300 0.194 0.000 1.349 145 D CA -0.386 53.677 54.000 0.105 0.000 0.889 145 D CB 0.544 41.397 40.800 0.088 0.000 1.520 145 D HN -0.038 nan 8.370 nan 0.000 0.521 146 R N 1.045 121.631 120.500 0.143 0.000 2.122 146 R HA -0.095 4.245 4.340 0.001 0.000 0.236 146 R C 0.680 177.044 176.300 0.107 0.000 1.129 146 R CA 1.177 57.386 56.100 0.181 0.000 0.925 146 R CB -0.151 30.234 30.300 0.142 0.000 0.850 146 R HN 0.272 nan 8.270 nan 0.000 0.431 147 K N 0.908 121.213 120.400 -0.159 0.000 2.745 147 K HA 0.084 4.404 4.320 0.001 0.000 0.223 147 K C 1.432 177.538 176.600 -0.822 0.000 1.057 147 K CA -0.131 55.709 56.287 -0.744 0.000 1.217 147 K CB 0.287 32.187 32.500 -1.000 0.000 0.993 147 K HN 0.049 nan 8.250 nan 0.000 0.478 148 S N 0.961 116.514 115.700 -0.245 0.000 2.343 148 S HA -0.066 4.404 4.470 0.001 0.000 0.219 148 S C 1.105 175.704 174.600 -0.002 0.000 1.033 148 S CA 1.071 59.242 58.200 -0.049 0.000 1.014 148 S CB -0.041 63.306 63.200 0.245 0.000 0.915 148 S HN 0.597 nan 8.310 nan 0.000 0.435 149 L N 0.186 121.497 121.223 0.146 0.000 4.406 149 L HA -0.145 4.195 4.340 0.001 0.000 0.406 149 L C -0.174 176.836 176.870 0.234 0.000 1.133 149 L CA 0.103 55.065 54.840 0.204 0.000 0.974 149 L CB -1.421 40.740 42.059 0.170 0.000 2.152 149 L HN 0.474 nan 8.230 nan 0.000 0.736 150 E N 0.054 120.457 120.200 0.339 0.000 2.343 150 E HA 0.247 4.597 4.350 0.001 0.000 0.269 150 E C 0.390 177.076 176.600 0.144 0.000 1.047 150 E CA -0.225 56.283 56.400 0.180 0.000 0.874 150 E CB 1.015 30.775 29.700 0.100 0.000 1.033 150 E HN 0.020 nan 8.360 nan 0.000 0.409 151 T N 3.965 118.551 114.554 0.053 0.000 2.888 151 T HA 0.092 4.442 4.350 0.001 0.000 0.301 151 T C -0.201 174.445 174.700 -0.090 0.000 1.001 151 T CA -0.070 62.041 62.100 0.018 0.000 1.147 151 T CB 0.376 69.258 68.868 0.024 0.000 0.931 151 T HN 0.115 nan 8.240 nan 0.000 0.541 152 K N 2.576 122.891 120.400 -0.141 0.000 2.182 152 K HA 0.623 4.943 4.320 0.001 0.000 0.262 152 K C -0.387 176.173 176.600 -0.067 0.000 0.957 152 K CA -0.521 55.576 56.287 -0.317 0.000 0.842 152 K CB 2.051 34.050 32.500 -0.834 0.000 1.099 152 K HN 0.497 nan 8.250 nan 0.000 0.438 153 S N 1.392 117.130 115.700 0.063 0.000 2.599 153 S HA 0.639 5.109 4.470 0.001 0.000 0.294 153 S C -1.354 173.379 174.600 0.223 0.000 1.094 153 S CA -0.747 57.536 58.200 0.138 0.000 0.931 153 S CB 1.655 64.906 63.200 0.084 0.000 1.093 153 S HN 0.416 nan 8.310 nan 0.000 0.488 154 L N 2.019 123.326 121.223 0.140 0.000 2.438 154 L HA 0.629 4.969 4.340 0.001 0.000 0.270 154 L C -1.037 175.854 176.870 0.034 0.000 0.972 154 L CA -0.013 54.874 54.840 0.079 0.000 0.831 154 L CB 1.608 43.709 42.059 0.070 0.000 1.273 154 L HN 0.695 nan 8.230 nan 0.000 0.405 155 E N 2.935 123.141 120.200 0.010 0.000 2.238 155 E HA 0.786 5.136 4.350 0.001 0.000 0.267 155 E C -1.743 174.844 176.600 -0.022 0.000 0.887 155 E CA -0.743 55.655 56.400 -0.004 0.000 0.769 155 E CB 2.887 32.589 29.700 0.004 0.000 1.187 155 E HN 0.457 nan 8.360 nan 0.000 0.416 156 V N 1.928 121.824 119.914 -0.030 0.000 2.969 156 V HA 0.448 4.569 4.120 0.001 0.000 0.304 156 V C -1.310 174.789 176.094 0.009 0.000 1.192 156 V CA -0.354 61.926 62.300 -0.034 0.000 0.962 156 V CB 2.693 34.458 31.823 -0.097 0.000 1.045 156 V HN 0.749 nan 8.190 nan 0.000 0.428 157 T N 6.209 120.799 114.554 0.059 0.000 2.841 157 T HA 0.855 5.205 4.350 0.001 0.000 0.283 157 T C -1.102 173.757 174.700 0.265 0.000 1.000 157 T CA -0.288 61.896 62.100 0.139 0.000 0.977 157 T CB 1.301 70.218 68.868 0.082 0.000 0.979 157 T HN 0.820 nan 8.240 nan 0.000 0.446 158 F N -0.575 119.373 119.950 -0.004 0.000 2.693 158 F HA 0.706 5.233 4.527 0.000 0.000 0.309 158 F C -0.839 174.964 175.800 0.004 0.000 1.129 158 F CA -1.596 56.408 58.000 0.006 0.000 0.948 158 F CB 0.532 39.542 39.000 0.017 0.000 1.315 158 F HN 0.507 nan 8.300 nan 0.000 0.447 159 T N 2.080 116.444 114.554 -0.316 0.000 2.743 159 T HA 0.687 5.037 4.350 0.001 0.000 0.292 159 T C -2.548 171.795 174.700 -0.595 0.000 0.972 159 T CA -1.495 60.362 62.100 -0.405 0.000 0.967 159 T CB 1.352 70.118 68.868 -0.170 0.000 0.926 159 T HN 0.669 nan 8.240 nan 0.000 0.459 160 P HA 0.573 nan 4.420 nan 0.000 0.297 160 P C -0.542 176.626 177.300 -0.220 0.000 1.303 160 P CA -0.571 62.233 63.100 -0.493 0.000 0.753 160 P CB 0.857 32.316 31.700 -0.401 0.000 1.281 161 V N -4.851 114.991 119.914 -0.119 0.000 3.206 161 V HA 0.314 4.434 4.120 0.001 0.000 0.305 161 V C 1.669 177.737 176.094 -0.042 0.000 1.257 161 V CA -0.842 61.417 62.300 -0.069 0.000 1.057 161 V CB 0.732 32.528 31.823 -0.045 0.000 1.075 161 V HN 0.422 nan 8.190 nan 0.000 0.443 162 I N -0.320 120.232 120.570 -0.030 0.000 2.300 162 I HA -0.245 3.926 4.170 0.001 0.000 0.252 162 I C 2.326 178.439 176.117 -0.006 0.000 1.119 162 I CA 2.195 63.485 61.300 -0.018 0.000 1.384 162 I CB -0.227 37.764 38.000 -0.015 0.000 1.062 162 I HN 0.868 nan 8.210 nan 0.000 0.426 163 E N 0.506 120.704 120.200 -0.003 0.000 2.204 163 E HA -0.178 4.172 4.350 0.001 0.000 0.194 163 E C 1.463 178.075 176.600 0.020 0.000 0.989 163 E CA 0.834 57.239 56.400 0.007 0.000 0.824 163 E CB -0.166 29.538 29.700 0.006 0.000 0.756 163 E HN 0.391 nan 8.360 nan 0.000 0.477 164 D N 0.140 120.555 120.400 0.025 0.000 2.378 164 D HA -0.054 4.587 4.640 0.001 0.000 0.227 164 D C -0.059 176.269 176.300 0.047 0.000 1.012 164 D CA 0.462 54.494 54.000 0.053 0.000 0.905 164 D CB 0.103 40.943 40.800 0.066 0.000 0.895 164 D HN 0.125 nan 8.370 nan 0.000 0.532 165 I N 0.056 120.641 120.570 0.025 0.000 2.337 165 I HA 0.298 4.469 4.170 0.001 0.000 0.291 165 I C 1.693 177.825 176.117 0.026 0.000 1.046 165 I CA 0.030 61.344 61.300 0.023 0.000 1.324 165 I CB 0.502 38.508 38.000 0.010 0.000 1.409 165 I HN 0.113 nan 8.210 nan 0.000 0.494 166 G N 6.348 115.167 108.800 0.032 0.000 2.436 166 G HA2 -0.191 3.769 3.960 0.001 0.000 0.204 166 G HA3 -0.191 3.769 3.960 0.001 0.000 0.204 166 G C 0.499 175.421 174.900 0.037 0.000 1.026 166 G CA -0.625 44.493 45.100 0.029 0.000 0.658 166 G HN 0.479 nan 8.290 nan 0.000 0.499 167 K N 1.054 121.482 120.400 0.048 0.000 2.382 167 K HA 0.484 4.805 4.320 0.001 0.000 0.275 167 K C 0.267 176.905 176.600 0.063 0.000 1.009 167 K CA -0.092 56.230 56.287 0.058 0.000 0.970 167 K CB 1.796 34.343 32.500 0.078 0.000 0.934 167 K HN 0.117 nan 8.250 nan 0.000 0.479 168 V N 4.430 124.376 119.914 0.053 0.000 2.509 168 V HA 0.214 4.334 4.120 0.001 0.000 0.284 168 V C 0.337 176.458 176.094 0.045 0.000 1.047 168 V CA -0.796 61.532 62.300 0.046 0.000 0.952 168 V CB 1.081 32.924 31.823 0.033 0.000 0.988 168 V HN 0.594 nan 8.190 nan 0.000 0.469 169 L N 4.496 125.744 121.223 0.041 0.000 2.312 169 L HA 0.569 4.909 4.340 0.001 0.000 0.281 169 L C -0.738 176.134 176.870 0.004 0.000 1.070 169 L CA -0.345 54.503 54.840 0.013 0.000 0.805 169 L CB 1.754 43.823 42.059 0.016 0.000 1.174 169 L HN 0.425 nan 8.230 nan 0.000 0.434 170 V N 2.481 122.386 119.914 -0.015 0.000 2.577 170 V HA 0.261 4.382 4.120 0.001 0.000 0.303 170 V C -0.443 175.642 176.094 -0.015 0.000 1.042 170 V CA -0.791 61.505 62.300 -0.007 0.000 0.872 170 V CB 1.840 33.662 31.823 -0.002 0.000 0.998 170 V HN 0.919 nan 8.190 nan 0.000 0.423 171 c N 6.244 124.845 118.600 0.002 0.000 2.301 171 c HA 0.800 5.370 4.570 0.001 0.000 0.323 171 c C -0.216 173.894 174.090 0.034 0.000 1.265 171 c CA -0.637 55.699 56.329 0.012 0.000 1.503 171 c CB 0.503 43.025 42.510 0.021 0.000 2.195 171 c HN 0.998 nan 8.230 nan 0.000 0.477 172 R N 3.582 124.106 120.500 0.040 0.000 2.445 172 R HA 0.721 5.061 4.340 0.001 0.000 0.308 172 R C -0.456 175.909 176.300 0.109 0.000 0.961 172 R CA -0.119 56.020 56.100 0.065 0.000 0.862 172 R CB 1.896 32.222 30.300 0.043 0.000 1.144 172 R HN 0.953 nan 8.270 nan 0.000 0.447 173 A N 3.946 126.876 122.820 0.182 0.000 2.273 173 A HA 0.416 4.736 4.320 0.001 0.000 0.315 173 A C -0.874 176.891 177.584 0.301 0.000 1.256 173 A CA -0.709 51.491 52.037 0.272 0.000 0.851 173 A CB 0.720 19.973 19.000 0.422 0.000 1.172 173 A HN 0.647 nan 8.150 nan 0.000 0.508 174 K N 1.478 121.937 120.400 0.098 0.000 2.274 174 K HA 0.579 4.899 4.320 0.001 0.000 0.262 174 K C -1.379 175.081 176.600 -0.234 0.000 0.961 174 K CA -0.453 55.817 56.287 -0.028 0.000 0.833 174 K CB 2.083 34.565 32.500 -0.030 0.000 1.102 174 K HN 0.507 nan 8.250 nan 0.000 0.436 175 L N 3.082 124.045 121.223 -0.433 0.000 2.342 175 L HA 0.269 4.610 4.340 0.001 0.000 0.276 175 L C -1.070 175.640 176.870 -0.267 0.000 0.997 175 L CA -0.272 54.271 54.840 -0.494 0.000 0.838 175 L CB 0.892 42.357 42.059 -0.990 0.000 1.224 175 L HN 0.673 nan 8.230 nan 0.000 0.416 176 H N 4.951 123.901 119.070 -0.200 0.000 2.914 176 H HA 0.284 4.840 4.556 0.000 0.000 0.264 176 H C 0.711 175.936 175.328 -0.171 0.000 1.433 176 H CA -0.202 55.755 56.048 -0.151 0.000 1.342 176 H CB 0.542 30.245 29.762 -0.099 0.000 1.582 176 H HN 0.749 nan 8.280 nan 0.000 0.525 177 I N -0.140 120.396 120.570 -0.057 0.000 2.810 177 I HA 0.064 4.234 4.170 0.001 0.000 0.262 177 I C 0.746 176.806 176.117 -0.096 0.000 1.131 177 I CA -0.003 61.206 61.300 -0.150 0.000 1.453 177 I CB 0.123 37.883 38.000 -0.399 0.000 1.161 177 I HN 0.331 nan 8.210 nan 0.000 0.444 178 D N 2.485 122.846 120.400 -0.064 0.000 2.344 178 D HA 0.032 4.673 4.640 0.001 0.000 0.253 178 D C 0.882 177.207 176.300 0.041 0.000 1.255 178 D CA 0.153 54.137 54.000 -0.027 0.000 0.894 178 D CB 0.829 41.600 40.800 -0.047 0.000 1.067 178 D HN 0.179 nan 8.370 nan 0.000 0.492 179 E N 3.224 123.417 120.200 -0.011 0.000 2.358 179 E HA -0.071 4.279 4.350 0.001 0.000 0.195 179 E C 1.081 177.675 176.600 -0.009 0.000 1.010 179 E CA 0.493 56.871 56.400 -0.036 0.000 0.856 179 E CB 0.043 29.710 29.700 -0.055 0.000 0.795 179 E HN 0.611 nan 8.360 nan 0.000 0.504 180 M N 0.669 120.272 119.600 0.004 0.000 2.453 180 M HA 0.115 4.596 4.480 0.001 0.000 0.239 180 M C 0.099 176.410 176.300 0.019 0.000 1.151 180 M CA 0.229 55.533 55.300 0.006 0.000 0.989 180 M CB 0.601 33.201 32.600 -0.001 0.000 1.548 180 M HN -0.245 nan 8.290 nan 0.000 0.479 181 D N -0.630 119.797 120.400 0.045 0.000 2.649 181 D HA 0.239 4.880 4.640 0.001 0.000 0.249 181 D C 0.515 176.878 176.300 0.105 0.000 1.112 181 D CA -0.005 54.024 54.000 0.048 0.000 0.850 181 D CB 1.666 42.478 40.800 0.020 0.000 1.399 181 D HN 0.143 nan 8.370 nan 0.000 0.503 182 S N 1.322 117.062 115.700 0.066 0.000 2.461 182 S HA -0.002 4.469 4.470 0.001 0.000 0.228 182 S C 1.032 175.664 174.600 0.053 0.000 1.005 182 S CA 0.202 58.455 58.200 0.088 0.000 0.942 182 S CB -0.318 62.909 63.200 0.044 0.000 0.776 182 S HN 0.347 nan 8.310 nan 0.000 0.514 183 V N -0.410 119.481 119.914 -0.038 0.000 2.398 183 V HA 0.658 4.778 4.120 0.001 0.000 0.286 183 V C -2.987 172.911 176.094 -0.327 0.000 1.026 183 V CA -2.917 59.298 62.300 -0.142 0.000 0.868 183 V CB 0.845 32.625 31.823 -0.073 0.000 0.982 183 V HN -0.054 nan 8.190 nan 0.000 0.443 184 P HA 0.220 nan 4.420 nan 0.000 0.271 184 P C 0.047 177.195 177.300 -0.254 0.000 1.244 184 P CA 0.079 62.791 63.100 -0.646 0.000 0.793 184 P CB 0.185 31.571 31.700 -0.523 0.000 0.984 185 T N 0.539 114.990 114.554 -0.172 0.000 2.832 185 T HA 0.348 4.698 4.350 0.001 0.000 0.296 185 T C -0.061 174.735 174.700 0.160 0.000 0.968 185 T CA -0.169 61.938 62.100 0.012 0.000 1.107 185 T CB 0.139 69.045 68.868 0.064 0.000 0.916 185 T HN 0.045 nan 8.240 nan 0.000 0.517 186 V N 4.312 124.352 119.914 0.210 0.000 2.656 186 V HA 0.589 4.709 4.120 0.001 0.000 0.307 186 V C -0.061 176.144 176.094 0.186 0.000 1.051 186 V CA -0.946 61.498 62.300 0.241 0.000 0.893 186 V CB 2.151 34.032 31.823 0.096 0.000 0.999 186 V HN 0.738 nan 8.190 nan 0.000 0.426 187 R N 3.265 123.871 120.500 0.177 0.000 2.628 187 R HA 0.678 5.019 4.340 0.001 0.000 0.288 187 R C -1.166 175.151 176.300 0.028 0.000 0.980 187 R CA -0.660 55.419 56.100 -0.035 0.000 0.891 187 R CB 2.603 32.679 30.300 -0.373 0.000 1.188 187 R HN 0.920 nan 8.270 nan 0.000 0.450 188 Q N 1.284 121.083 119.800 -0.002 0.000 2.501 188 Q HA 0.821 5.162 4.340 0.001 0.000 0.288 188 Q C -1.848 174.153 176.000 0.002 0.000 1.051 188 Q CA -1.176 54.636 55.803 0.016 0.000 0.788 188 Q CB 2.446 31.198 28.738 0.024 0.000 1.469 188 Q HN 0.563 nan 8.270 nan 0.000 0.416 189 A N 0.919 123.746 122.820 0.012 0.000 2.401 189 A HA 0.798 5.119 4.320 0.001 0.000 0.310 189 A C -0.757 176.836 177.584 0.015 0.000 1.075 189 A CA -0.526 51.517 52.037 0.011 0.000 0.746 189 A CB 1.978 20.988 19.000 0.016 0.000 1.277 189 A HN 0.956 nan 8.150 nan 0.000 0.425 190 V N -0.821 119.102 119.914 0.015 0.000 2.709 190 V HA 0.875 4.995 4.120 0.001 0.000 0.308 190 V C -0.689 175.420 176.094 0.025 0.000 1.062 190 V CA -0.853 61.458 62.300 0.018 0.000 0.901 190 V CB 1.467 33.300 31.823 0.016 0.000 1.003 190 V HN 1.021 nan 8.190 nan 0.000 0.425 191 K N 2.341 122.759 120.400 0.031 0.000 2.578 191 K HA 0.460 4.780 4.320 0.001 0.000 0.250 191 K C -0.629 175.999 176.600 0.046 0.000 0.955 191 K CA -0.354 55.957 56.287 0.040 0.000 0.825 191 K CB 2.100 34.629 32.500 0.048 0.000 1.151 191 K HN 0.952 nan 8.250 nan 0.000 0.432 192 E N 4.116 124.342 120.200 0.043 0.000 2.313 192 E HA 0.134 4.484 4.350 0.001 0.000 0.276 192 E C -0.714 175.918 176.600 0.054 0.000 1.031 192 E CA -0.588 55.840 56.400 0.046 0.000 0.857 192 E CB 0.626 30.347 29.700 0.036 0.000 1.040 192 E HN 0.496 nan 8.360 nan 0.000 0.408 193 L N 4.571 125.833 121.223 0.065 0.000 2.356 193 L HA 0.208 4.548 4.340 0.001 0.000 0.282 193 L C 0.450 177.345 176.870 0.042 0.000 1.132 193 L CA 0.157 55.037 54.840 0.065 0.000 0.923 193 L CB 0.016 42.129 42.059 0.090 0.000 1.278 193 L HN 0.321 nan 8.230 nan 0.000 0.436 194 Q N 1.561 121.381 119.800 0.034 0.000 2.222 194 Q HA 0.733 5.073 4.340 0.001 0.000 0.252 194 Q C -0.856 175.154 176.000 0.017 0.000 0.926 194 Q CA -0.521 55.296 55.803 0.024 0.000 0.899 194 Q CB 2.928 31.679 28.738 0.022 0.000 1.250 194 Q HN 0.406 nan 8.270 nan 0.000 0.441 195 V N 1.409 121.330 119.914 0.012 0.000 3.130 195 V HA 0.291 4.412 4.120 0.001 0.000 0.310 195 V C -0.741 175.355 176.094 0.004 0.000 1.158 195 V CA -0.787 61.516 62.300 0.006 0.000 1.029 195 V CB 2.543 34.366 31.823 -0.000 0.000 1.057 195 V HN 0.774 nan 8.190 nan 0.000 0.436 196 D N 0.000 120.401 120.400 0.002 0.000 6.856 196 D HA 0.000 4.640 4.640 0.001 0.000 0.175 196 D CA 0.000 54.001 54.000 0.001 0.000 0.868 196 D CB 0.000 40.800 40.800 0.001 0.000 0.688 196 D HN 0.000 nan 8.370 nan 0.000 0.683