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 2z3b_1_D DATA FIRST_RESID 1 DATA SEQUENCE SSFHATTIFA VQHKGRSAMS GDGQVTFGQA VVMKHTARKV RKLFNGKVLA DATA SEQUENCE GFAGSVADAF TLFEKFEAKL EEYNGNLKRA AVELAKEWRS DKVLRKLEAM DATA SEQUENCE LIVMNQDTLL LVSGTGEVIE PDDGILAIGS GGNYALAAGR ALKKHAGESM DATA SEQUENCE SASEIARAAL ETAGEICVYT NDQIILEELE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.553 174.600 -0.079 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.261 63.200 0.102 0.000 0.593 2 S N -0.167 115.489 115.700 -0.073 0.000 2.419 2 S HA 0.111 4.581 4.470 -0.000 0.000 0.235 2 S C 0.334 174.815 174.600 -0.198 0.000 1.019 2 S CA 0.954 59.040 58.200 -0.190 0.000 0.982 2 S CB -0.789 62.325 63.200 -0.144 0.000 0.789 2 S HN 0.498 nan 8.310 nan 0.000 0.490 3 F N 2.763 122.748 119.950 0.058 0.000 2.506 3 F HA 0.162 4.689 4.527 -0.000 0.000 0.371 3 F C 1.339 177.052 175.800 -0.146 0.000 1.078 3 F CA -0.437 57.583 58.000 0.034 0.000 1.195 3 F CB 0.314 39.336 39.000 0.038 0.000 1.099 3 F HN 0.140 nan 8.300 nan 0.000 0.548 4 H N 2.438 121.559 119.070 0.085 0.000 2.732 4 H HA 0.287 4.843 4.556 -0.000 0.000 0.351 4 H C 0.225 175.539 175.328 -0.024 0.000 1.090 4 H CA -0.371 55.637 56.048 -0.066 0.000 1.431 4 H CB 0.968 30.580 29.762 -0.249 0.000 1.447 4 H HN 0.747 nan 8.280 nan 0.000 0.582 5 A N 3.225 126.069 122.820 0.041 0.000 2.483 5 A HA 0.161 4.481 4.320 -0.000 0.000 0.238 5 A C 0.939 178.533 177.584 0.016 0.000 1.070 5 A CA -0.098 51.923 52.037 -0.027 0.000 0.770 5 A CB -0.068 18.886 19.000 -0.077 0.000 1.008 5 A HN 0.800 nan 8.150 nan 0.000 0.497 6 T N -0.400 114.147 114.554 -0.013 0.000 2.788 6 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 6 T C 0.225 174.945 174.700 0.033 0.000 0.984 6 T CA -0.206 61.910 62.100 0.027 0.000 0.972 6 T CB 0.521 69.400 68.868 0.019 0.000 1.039 6 T HN 0.554 nan 8.240 nan 0.000 0.530 7 T N 1.406 115.999 114.554 0.065 0.000 2.799 7 T HA 0.606 4.956 4.350 -0.000 0.000 0.286 7 T C -0.248 174.508 174.700 0.094 0.000 0.973 7 T CA -0.469 61.681 62.100 0.084 0.000 1.035 7 T CB 0.041 68.973 68.868 0.107 0.000 0.932 7 T HN 0.517 nan 8.240 nan 0.000 0.469 8 I N 2.914 123.547 120.570 0.105 0.000 2.582 8 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 8 I C -1.177 175.050 176.117 0.182 0.000 1.066 8 I CA -1.008 60.368 61.300 0.128 0.000 1.053 8 I CB 2.196 40.249 38.000 0.088 0.000 1.241 8 I HN 0.575 nan 8.210 nan 0.000 0.421 9 F N 5.339 125.311 119.950 0.037 0.000 2.556 9 F HA 0.846 5.373 4.527 -0.000 0.000 0.314 9 F C -0.818 175.003 175.800 0.035 0.000 1.106 9 F CA -0.340 57.680 58.000 0.033 0.000 0.911 9 F CB 1.655 40.674 39.000 0.032 0.000 1.190 9 F HN 0.468 nan 8.300 nan 0.000 0.448 10 A N 4.550 127.061 122.820 -0.516 0.000 2.435 10 A HA 0.851 5.171 4.320 -0.000 0.000 0.304 10 A C -1.990 175.338 177.584 -0.427 0.000 1.064 10 A CA -0.767 51.114 52.037 -0.260 0.000 0.727 10 A CB 1.885 20.799 19.000 -0.144 0.000 1.284 10 A HN 1.159 nan 8.150 nan 0.000 0.415 11 V N 1.727 121.579 119.914 -0.103 0.000 2.924 11 V HA 0.473 4.592 4.120 -0.000 0.000 0.300 11 V C -1.659 174.472 176.094 0.062 0.000 1.227 11 V CA -0.418 61.867 62.300 -0.025 0.000 0.954 11 V CB 2.131 34.047 31.823 0.155 0.000 1.055 11 V HN 0.984 nan 8.190 nan 0.000 0.429 12 Q N 4.739 124.576 119.800 0.063 0.000 2.333 12 Q HA 0.561 4.900 4.340 -0.000 0.000 0.265 12 Q C -1.514 174.582 176.000 0.159 0.000 0.989 12 Q CA -0.582 55.275 55.803 0.090 0.000 0.842 12 Q CB 2.235 31.003 28.738 0.050 0.000 1.262 12 Q HN 0.823 nan 8.270 nan 0.000 0.451 13 H N 2.253 121.344 119.070 0.034 0.000 3.277 13 H HA 0.168 4.723 4.556 -0.000 0.000 0.329 13 H C -1.271 174.075 175.328 0.030 0.000 1.034 13 H CA -0.468 55.601 56.048 0.035 0.000 1.530 13 H CB 0.419 30.212 29.762 0.052 0.000 1.837 13 H HN 0.630 nan 8.280 nan 0.000 0.493 14 K N 3.928 124.149 120.400 -0.299 0.000 3.162 14 K HA -0.176 4.144 4.320 -0.000 0.000 0.268 14 K C 0.881 177.419 176.600 -0.103 0.000 1.062 14 K CA 0.874 57.010 56.287 -0.253 0.000 0.769 14 K CB -1.566 30.713 32.500 -0.367 0.000 1.274 14 K HN 1.202 nan 8.250 nan 0.000 0.478 15 G N -0.278 108.491 108.800 -0.052 0.000 2.189 15 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 15 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 15 G C -0.080 174.825 174.900 0.008 0.000 0.975 15 G CA 0.722 45.813 45.100 -0.015 0.000 0.644 15 G HN 0.251 nan 8.290 nan 0.000 0.537 16 R N 0.207 120.720 120.500 0.022 0.000 2.604 16 R HA 0.758 5.098 4.340 -0.000 0.000 0.287 16 R C -0.487 175.855 176.300 0.070 0.000 0.970 16 R CA -0.490 55.639 56.100 0.048 0.000 0.946 16 R CB 1.612 31.948 30.300 0.060 0.000 1.127 16 R HN 0.143 nan 8.270 nan 0.000 0.473 17 S N 0.156 115.894 115.700 0.064 0.000 2.503 17 S HA 0.880 5.350 4.470 -0.000 0.000 0.301 17 S C -0.998 173.647 174.600 0.075 0.000 1.087 17 S CA -0.645 57.595 58.200 0.067 0.000 1.042 17 S CB 2.104 65.336 63.200 0.054 0.000 1.043 17 S HN 0.734 nan 8.310 nan 0.000 0.489 18 A N 2.375 125.247 122.820 0.086 0.000 2.594 18 A HA 0.777 5.097 4.320 -0.000 0.000 0.296 18 A C -1.393 176.263 177.584 0.120 0.000 1.061 18 A CA -0.567 51.530 52.037 0.101 0.000 0.689 18 A CB 1.390 20.460 19.000 0.117 0.000 1.280 18 A HN 0.790 nan 8.150 nan 0.000 0.406 19 M N 2.114 121.786 119.600 0.120 0.000 2.324 19 M HA 0.610 5.089 4.480 -0.000 0.000 0.288 19 M C -0.660 175.728 176.300 0.146 0.000 1.097 19 M CA -0.099 55.283 55.300 0.135 0.000 0.928 19 M CB 2.070 34.724 32.600 0.089 0.000 1.648 19 M HN 1.137 nan 8.290 nan 0.000 0.460 20 S N 2.606 118.423 115.700 0.196 0.000 2.638 20 S HA 1.061 5.531 4.470 -0.000 0.000 0.302 20 S C -0.456 174.231 174.600 0.145 0.000 1.096 20 S CA -0.581 57.708 58.200 0.147 0.000 0.953 20 S CB 2.146 65.416 63.200 0.117 0.000 1.107 20 S HN 1.040 nan 8.310 nan 0.000 0.503 21 G N 0.666 109.529 108.800 0.105 0.000 2.702 21 G HA2 0.487 4.447 3.960 -0.000 0.000 0.296 21 G HA3 0.487 4.447 3.960 -0.000 0.000 0.296 21 G C -1.495 173.450 174.900 0.075 0.000 1.463 21 G CA -0.714 44.443 45.100 0.096 0.000 0.890 21 G HN 0.820 nan 8.290 nan 0.000 0.534 22 D N -0.360 120.083 120.400 0.071 0.000 2.507 22 D HA 0.565 5.205 4.640 -0.000 0.000 0.280 22 D C 1.028 177.365 176.300 0.062 0.000 1.219 22 D CA 0.062 54.100 54.000 0.064 0.000 1.085 22 D CB 1.526 42.365 40.800 0.066 0.000 1.134 22 D HN 0.734 nan 8.370 nan 0.000 0.583 23 G N -1.630 107.210 108.800 0.066 0.000 3.274 23 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.250 23 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.250 23 G C 0.398 175.331 174.900 0.054 0.000 1.024 23 G CA -0.259 44.878 45.100 0.062 0.000 0.840 23 G HN 0.491 nan 8.290 nan 0.000 0.522 24 Q N 1.336 121.173 119.800 0.062 0.000 2.286 24 Q HA 0.376 4.716 4.340 -0.000 0.000 0.267 24 Q C -0.861 175.174 176.000 0.057 0.000 1.028 24 Q CA 0.035 55.869 55.803 0.052 0.000 0.901 24 Q CB 0.957 29.744 28.738 0.083 0.000 1.183 24 Q HN 0.012 nan 8.270 nan 0.000 0.392 25 V N 4.882 124.817 119.914 0.034 0.000 2.313 25 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 25 V C -0.308 175.904 176.094 0.196 0.000 1.017 25 V CA -0.638 61.722 62.300 0.100 0.000 0.823 25 V CB 1.414 33.256 31.823 0.032 0.000 1.010 25 V HN 0.798 nan 8.190 nan 0.000 0.443 26 T N 5.516 120.240 114.554 0.283 0.000 2.824 26 T HA 0.619 4.969 4.350 -0.000 0.000 0.280 26 T C -0.830 174.135 174.700 0.441 0.000 0.995 26 T CA -0.259 62.036 62.100 0.324 0.000 1.009 26 T CB 1.507 70.547 68.868 0.287 0.000 0.955 26 T HN 0.420 nan 8.240 nan 0.000 0.452 27 F N 2.447 122.466 119.950 0.115 0.000 2.493 27 F HA 0.626 5.153 4.527 -0.000 0.000 0.329 27 F C 0.645 176.393 175.800 -0.087 0.000 1.126 27 F CA -0.005 57.884 58.000 -0.185 0.000 0.937 27 F CB 0.476 39.254 39.000 -0.370 0.000 1.146 27 F HN 0.961 nan 8.300 nan 0.000 0.442 28 G N 5.202 113.618 108.800 -0.639 0.000 2.598 28 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 28 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 28 G C 0.529 175.366 174.900 -0.104 0.000 1.302 28 G CA 0.219 44.984 45.100 -0.559 0.000 0.903 28 G HN 0.668 nan 8.290 nan 0.000 0.575 29 Q N -0.712 119.049 119.800 -0.066 0.000 2.050 29 Q HA 0.061 4.401 4.340 -0.000 0.000 0.202 29 Q C 2.575 178.696 176.000 0.203 0.000 0.980 29 Q CA 3.101 58.966 55.803 0.104 0.000 0.840 29 Q CB -0.285 28.473 28.738 0.034 0.000 0.898 29 Q HN 1.497 nan 8.270 nan 0.000 0.424 30 A N -1.287 121.595 122.820 0.104 0.000 2.733 30 A HA 0.254 4.574 4.320 -0.000 0.000 0.232 30 A C -0.215 177.417 177.584 0.080 0.000 1.251 30 A CA -0.256 51.835 52.037 0.091 0.000 1.015 30 A CB 1.055 20.072 19.000 0.028 0.000 1.291 30 A HN 0.038 nan 8.150 nan 0.000 0.595 31 V N 1.845 121.814 119.914 0.093 0.000 2.328 31 V HA 0.305 4.425 4.120 -0.000 0.000 0.278 31 V C -0.280 175.904 176.094 0.150 0.000 1.021 31 V CA -0.464 61.902 62.300 0.110 0.000 0.838 31 V CB 1.368 33.262 31.823 0.118 0.000 0.999 31 V HN 0.144 nan 8.190 nan 0.000 0.447 32 V N 7.227 127.197 119.914 0.094 0.000 2.432 32 V HA 0.207 4.327 4.120 -0.000 0.000 0.271 32 V C 1.034 177.118 176.094 -0.016 0.000 1.046 32 V CA -0.024 62.289 62.300 0.021 0.000 0.945 32 V CB 1.298 33.070 31.823 -0.085 0.000 0.992 32 V HN 0.825 nan 8.190 nan 0.000 0.471 33 M N 3.164 122.777 119.600 0.021 0.000 2.514 33 M HA 0.299 4.778 4.480 -0.000 0.000 0.258 33 M C 0.584 176.851 176.300 -0.056 0.000 1.159 33 M CA 0.690 56.007 55.300 0.029 0.000 1.116 33 M CB 0.104 32.774 32.600 0.117 0.000 1.333 33 M HN 0.456 nan 8.290 nan 0.000 0.487 34 K N 0.227 120.537 120.400 -0.151 0.000 2.498 34 K HA 0.317 4.637 4.320 -0.000 0.000 0.254 34 K C -0.179 176.264 176.600 -0.262 0.000 0.933 34 K CA -0.353 55.852 56.287 -0.136 0.000 0.806 34 K CB 1.993 34.468 32.500 -0.043 0.000 1.301 34 K HN 0.092 nan 8.250 nan 0.000 0.432 35 H N 0.386 119.484 119.070 0.046 0.000 2.740 35 H HA 0.043 4.599 4.556 -0.000 0.000 0.265 35 H C 0.346 175.696 175.328 0.036 0.000 0.978 35 H CA 0.629 56.702 56.048 0.043 0.000 1.198 35 H CB 1.129 30.913 29.762 0.036 0.000 1.467 35 H HN 0.605 nan 8.280 nan 0.000 0.511 36 T N -1.472 113.159 114.554 0.128 0.000 3.533 36 T HA 0.596 4.946 4.350 -0.000 0.000 0.275 36 T C 0.450 175.184 174.700 0.056 0.000 1.000 36 T CA -0.460 61.693 62.100 0.088 0.000 1.015 36 T CB -0.054 68.863 68.868 0.083 0.000 1.153 36 T HN 0.266 nan 8.240 nan 0.000 0.504 37 A N 1.676 124.520 122.820 0.040 0.000 2.466 37 A HA 0.566 4.886 4.320 -0.000 0.000 0.238 37 A C 0.568 178.176 177.584 0.039 0.000 1.074 37 A CA -0.518 51.532 52.037 0.022 0.000 0.774 37 A CB 0.203 19.201 19.000 -0.003 0.000 1.015 37 A HN 0.721 nan 8.150 nan 0.000 0.498 38 R N 1.490 122.016 120.500 0.043 0.000 2.312 38 R HA 0.319 4.659 4.340 -0.000 0.000 0.310 38 R C -0.447 175.906 176.300 0.089 0.000 1.064 38 R CA -0.522 55.620 56.100 0.070 0.000 0.983 38 R CB 0.361 30.710 30.300 0.082 0.000 1.139 38 R HN 0.643 nan 8.270 nan 0.000 0.536 39 K N 2.659 123.116 120.400 0.095 0.000 2.374 39 K HA 0.179 4.499 4.320 -0.000 0.000 0.202 39 K C -0.304 176.417 176.600 0.202 0.000 1.040 39 K CA 0.054 56.421 56.287 0.132 0.000 1.085 39 K CB 1.403 33.943 32.500 0.068 0.000 0.873 39 K HN 0.263 nan 8.250 nan 0.000 0.539 40 V N 2.116 122.125 119.914 0.160 0.000 2.384 40 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 40 V C -0.031 176.129 176.094 0.110 0.000 1.020 40 V CA -0.705 61.677 62.300 0.136 0.000 0.850 40 V CB 1.603 33.489 31.823 0.104 0.000 0.987 40 V HN 0.107 nan 8.190 nan 0.000 0.436 41 R N 2.932 123.467 120.500 0.059 0.000 2.905 41 R HA 0.655 4.995 4.340 -0.000 0.000 0.260 41 R C -0.989 175.280 176.300 -0.052 0.000 1.086 41 R CA -1.062 55.043 56.100 0.009 0.000 0.978 41 R CB 2.408 32.716 30.300 0.013 0.000 1.215 41 R HN 0.514 nan 8.270 nan 0.000 0.480 42 K N 1.239 121.621 120.400 -0.031 0.000 2.182 42 K HA 0.482 4.802 4.320 -0.000 0.000 0.262 42 K C -1.060 175.522 176.600 -0.030 0.000 0.957 42 K CA -0.704 55.572 56.287 -0.018 0.000 0.842 42 K CB 1.438 33.945 32.500 0.011 0.000 1.099 42 K HN 0.108 nan 8.250 nan 0.000 0.438 43 L N 1.386 122.612 121.223 0.005 0.000 2.283 43 L HA 0.443 4.783 4.340 -0.000 0.000 0.259 43 L C -0.118 176.859 176.870 0.178 0.000 1.027 43 L CA -0.478 54.395 54.840 0.054 0.000 0.828 43 L CB 0.389 42.465 42.059 0.028 0.000 1.380 43 L HN 0.630 nan 8.230 nan 0.000 0.425 44 F N 3.050 122.978 119.950 -0.036 0.000 3.039 44 F HA -0.298 4.229 4.527 -0.000 0.000 0.287 44 F C 0.705 176.488 175.800 -0.027 0.000 0.956 44 F CA 0.659 58.635 58.000 -0.039 0.000 0.971 44 F CB -1.222 37.747 39.000 -0.051 0.000 0.943 44 F HN 0.787 nan 8.300 nan 0.000 0.766 45 N N -0.780 117.893 118.700 -0.045 0.000 2.758 45 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 45 N C 0.961 176.429 175.510 -0.069 0.000 1.076 45 N CA 1.189 54.180 53.050 -0.099 0.000 0.696 45 N CB -1.480 36.889 38.487 -0.198 0.000 0.979 45 N HN 1.676 nan 8.380 nan 0.000 0.550 46 G N -0.451 108.342 108.800 -0.011 0.000 2.147 46 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.244 46 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.244 46 G C 0.751 175.660 174.900 0.015 0.000 1.005 46 G CA 0.994 46.096 45.100 0.004 0.000 0.713 46 G HN 0.578 nan 8.290 nan 0.000 0.515 47 K N -0.855 119.567 120.400 0.036 0.000 2.352 47 K HA 0.449 4.768 4.320 -0.000 0.000 0.194 47 K C 1.009 177.688 176.600 0.130 0.000 1.038 47 K CA 0.883 57.215 56.287 0.074 0.000 1.023 47 K CB 1.109 33.652 32.500 0.072 0.000 0.840 47 K HN 0.872 nan 8.250 nan 0.000 0.519 48 V N -0.522 119.481 119.914 0.148 0.000 2.823 48 V HA 0.512 4.632 4.120 -0.000 0.000 0.312 48 V C -1.482 174.658 176.094 0.077 0.000 1.072 48 V CA -1.082 61.299 62.300 0.135 0.000 0.937 48 V CB 1.731 33.672 31.823 0.197 0.000 1.013 48 V HN -0.022 nan 8.190 nan 0.000 0.430 49 L N 4.921 126.179 121.223 0.058 0.000 2.313 49 L HA 0.913 5.253 4.340 -0.000 0.000 0.283 49 L C 0.192 177.059 176.870 -0.004 0.000 1.013 49 L CA -0.579 54.274 54.840 0.022 0.000 0.816 49 L CB 1.695 43.776 42.059 0.037 0.000 1.236 49 L HN 0.965 nan 8.230 nan 0.000 0.419 50 A N 2.174 124.948 122.820 -0.076 0.000 2.343 50 A HA 0.847 5.166 4.320 -0.000 0.000 0.316 50 A C -0.180 177.427 177.584 0.039 0.000 1.104 50 A CA -0.426 51.547 52.037 -0.106 0.000 0.768 50 A CB 1.592 20.346 19.000 -0.409 0.000 1.213 50 A HN 0.746 nan 8.150 nan 0.000 0.456 51 G N 0.321 109.221 108.800 0.166 0.000 2.530 51 G HA2 0.601 4.561 3.960 -0.000 0.000 0.316 51 G HA3 0.601 4.561 3.960 -0.000 0.000 0.316 51 G C -1.550 173.569 174.900 0.366 0.000 1.298 51 G CA -0.371 44.877 45.100 0.246 0.000 0.948 51 G HN 0.813 nan 8.290 nan 0.000 0.486 52 F N 2.949 123.018 119.950 0.199 0.000 2.671 52 F HA 0.554 5.081 4.527 -0.000 0.000 0.332 52 F C 0.678 176.490 175.800 0.020 0.000 1.189 52 F CA -0.991 57.057 58.000 0.079 0.000 0.988 52 F CB 1.967 40.928 39.000 -0.065 0.000 1.258 52 F HN 0.586 nan 8.300 nan 0.000 0.471 53 A N 3.997 126.456 122.820 -0.602 0.000 2.239 53 A HA 0.354 4.674 4.320 -0.000 0.000 0.209 53 A C 1.316 178.579 177.584 -0.535 0.000 1.171 53 A CA 0.849 52.633 52.037 -0.422 0.000 0.768 53 A CB -1.026 17.819 19.000 -0.257 0.000 0.790 53 A HN 0.850 nan 8.150 nan 0.000 0.478 54 G N -0.323 107.843 108.800 -1.055 0.000 2.582 54 G HA2 0.379 4.339 3.960 -0.000 0.000 0.232 54 G HA3 0.379 4.339 3.960 -0.000 0.000 0.232 54 G C 0.559 175.370 174.900 -0.148 0.000 1.458 54 G CA 0.401 45.189 45.100 -0.519 0.000 1.062 54 G HN 0.696 nan 8.290 nan 0.000 0.566 55 S N -1.429 114.263 115.700 -0.014 0.000 2.600 55 S HA 0.168 4.638 4.470 -0.000 0.000 0.265 55 S C 1.599 176.111 174.600 -0.148 0.000 1.325 55 S CA 0.155 58.293 58.200 -0.103 0.000 1.002 55 S CB 1.441 64.595 63.200 -0.076 0.000 0.921 55 S HN 1.443 nan 8.310 nan 0.000 0.554 56 V N 0.015 119.758 119.914 -0.286 0.000 2.488 56 V HA 0.138 4.258 4.120 -0.000 0.000 0.246 56 V C 2.550 178.288 176.094 -0.594 0.000 1.046 56 V CA 1.565 63.536 62.300 -0.548 0.000 1.053 56 V CB -1.775 29.682 31.823 -0.610 0.000 0.679 56 V HN 1.049 nan 8.190 nan 0.000 0.458 57 A N 0.371 123.015 122.820 -0.294 0.000 1.978 57 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 57 A C 1.901 179.377 177.584 -0.180 0.000 1.170 57 A CA 2.156 54.099 52.037 -0.156 0.000 0.636 57 A CB -0.739 18.215 19.000 -0.077 0.000 0.810 57 A HN 0.638 nan 8.150 nan 0.000 0.448 58 D N -0.366 119.909 120.400 -0.209 0.000 2.149 58 D HA 0.103 4.743 4.640 -0.000 0.000 0.206 58 D C 2.309 178.263 176.300 -0.578 0.000 0.967 58 D CA 1.317 55.154 54.000 -0.272 0.000 0.848 58 D CB -0.504 40.247 40.800 -0.081 0.000 0.998 58 D HN 0.368 nan 8.370 nan 0.000 0.474 59 A N 0.725 123.179 122.820 -0.609 0.000 1.940 59 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 59 A C 1.936 178.962 177.584 -0.930 0.000 1.176 59 A CA 1.080 52.522 52.037 -0.991 0.000 0.631 59 A CB -0.811 17.819 19.000 -0.618 0.000 0.814 59 A HN 0.094 nan 8.150 nan 0.000 0.446 60 F N 0.574 120.233 119.950 -0.486 0.000 2.113 60 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 60 F C 2.751 178.410 175.800 -0.235 0.000 1.103 60 F CA 1.397 59.239 58.000 -0.264 0.000 1.248 60 F CB -1.590 37.336 39.000 -0.124 0.000 0.999 60 F HN 0.143 nan 8.300 nan 0.000 0.475 61 T N 0.898 115.406 114.554 -0.077 0.000 2.778 61 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 61 T C 2.244 176.813 174.700 -0.218 0.000 1.050 61 T CA 1.279 63.297 62.100 -0.137 0.000 1.137 61 T CB -0.447 68.317 68.868 -0.173 0.000 0.860 61 T HN 0.160 nan 8.240 nan 0.000 0.468 62 L N -0.767 120.218 121.223 -0.397 0.000 2.168 62 L HA 0.124 4.464 4.340 -0.000 0.000 0.203 62 L C 2.265 179.121 176.870 -0.023 0.000 1.078 62 L CA 0.611 55.196 54.840 -0.425 0.000 0.780 62 L CB -0.398 41.144 42.059 -0.862 0.000 0.939 62 L HN 0.145 nan 8.230 nan 0.000 0.451 63 F N 0.978 120.865 119.950 -0.104 0.000 2.161 63 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 63 F C 2.520 178.359 175.800 0.065 0.000 1.089 63 F CA 1.024 59.053 58.000 0.047 0.000 1.282 63 F CB -0.925 38.140 39.000 0.108 0.000 1.010 63 F HN 0.175 nan 8.300 nan 0.000 0.485 64 E N 0.167 120.483 120.200 0.193 0.000 2.028 64 E HA -0.198 4.151 4.350 -0.000 0.000 0.191 64 E C 2.191 178.831 176.600 0.066 0.000 0.988 64 E CA 1.158 57.611 56.400 0.089 0.000 0.799 64 E CB -0.151 29.568 29.700 0.032 0.000 0.755 64 E HN 0.323 nan 8.360 nan 0.000 0.447 65 K N 0.010 120.439 120.400 0.048 0.000 2.103 65 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 65 K C 1.918 178.580 176.600 0.103 0.000 1.048 65 K CA 1.172 57.485 56.287 0.044 0.000 0.930 65 K CB -0.170 32.330 32.500 -0.001 0.000 0.716 65 K HN 0.116 nan 8.250 nan 0.000 0.444 66 F N 1.478 121.415 119.950 -0.022 0.000 2.163 66 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 66 F C 2.314 178.077 175.800 -0.063 0.000 1.094 66 F CA 1.087 59.071 58.000 -0.027 0.000 1.290 66 F CB 0.158 39.156 39.000 -0.003 0.000 1.017 66 F HN -0.031 nan 8.300 nan 0.000 0.483 67 E N 0.688 120.825 120.200 -0.104 0.000 2.070 67 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 67 E C 2.145 178.629 176.600 -0.194 0.000 1.004 67 E CA 1.650 57.930 56.400 -0.201 0.000 0.805 67 E CB -0.405 29.283 29.700 -0.020 0.000 0.744 67 E HN 0.444 nan 8.360 nan 0.000 0.451 68 A N 0.498 123.264 122.820 -0.091 0.000 1.972 68 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 68 A C 1.903 179.439 177.584 -0.080 0.000 1.169 68 A CA 1.513 53.510 52.037 -0.066 0.000 0.635 68 A CB -0.331 18.655 19.000 -0.022 0.000 0.810 68 A HN 0.054 nan 8.150 nan 0.000 0.446 69 K N -0.322 120.023 120.400 -0.092 0.000 2.116 69 K HA 0.121 4.440 4.320 -0.000 0.000 0.203 69 K C 1.816 178.350 176.600 -0.110 0.000 1.052 69 K CA 0.667 56.950 56.287 -0.006 0.000 0.952 69 K CB -0.538 31.984 32.500 0.036 0.000 0.729 69 K HN 0.512 nan 8.250 nan 0.000 0.446 70 L N 1.204 122.157 121.223 -0.450 0.000 2.191 70 L HA -0.165 4.174 4.340 -0.000 0.000 0.212 70 L C 1.978 178.575 176.870 -0.455 0.000 1.103 70 L CA 1.259 55.714 54.840 -0.642 0.000 0.769 70 L CB -0.154 41.191 42.059 -1.190 0.000 0.908 70 L HN 0.246 nan 8.230 nan 0.000 0.438 71 E N -0.954 119.085 120.200 -0.269 0.000 2.276 71 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 71 E C 1.819 178.364 176.600 -0.092 0.000 0.983 71 E CA 0.102 56.449 56.400 -0.089 0.000 0.861 71 E CB 0.216 29.909 29.700 -0.012 0.000 0.817 71 E HN 0.400 nan 8.360 nan 0.000 0.485 72 E N 0.326 120.442 120.200 -0.141 0.000 2.107 72 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 72 E C 0.406 176.753 176.600 -0.422 0.000 0.982 72 E CA 0.868 57.099 56.400 -0.282 0.000 0.809 72 E CB 0.214 29.708 29.700 -0.343 0.000 0.756 72 E HN 0.299 nan 8.360 nan 0.000 0.459 73 Y N 0.533 120.778 120.300 -0.092 0.000 2.708 73 Y HA 0.256 4.806 4.550 -0.000 0.000 0.287 73 Y C -0.041 175.819 175.900 -0.066 0.000 1.145 73 Y CA -0.475 57.583 58.100 -0.070 0.000 1.249 73 Y CB 0.200 38.617 38.460 -0.073 0.000 1.152 73 Y HN -0.060 nan 8.280 nan 0.000 0.532 74 N N 0.934 119.650 118.700 0.026 0.000 2.725 74 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 74 N C 1.248 176.820 175.510 0.102 0.000 1.031 74 N CA 1.310 54.401 53.050 0.068 0.000 0.720 74 N CB -1.144 37.376 38.487 0.055 0.000 0.930 74 N HN 0.843 nan 8.380 nan 0.000 0.543 75 G N -0.545 108.266 108.800 0.018 0.000 2.179 75 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 75 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 75 G C 0.129 175.026 174.900 -0.006 0.000 0.977 75 G CA 0.322 45.441 45.100 0.031 0.000 0.641 75 G HN 0.590 nan 8.290 nan 0.000 0.533 76 N N 0.942 119.645 118.700 0.005 0.000 2.399 76 N HA 0.227 4.967 4.740 -0.000 0.000 0.284 76 N C 1.600 177.094 175.510 -0.027 0.000 1.283 76 N CA 0.140 53.197 53.050 0.012 0.000 0.972 76 N CB 0.415 38.925 38.487 0.039 0.000 1.328 76 N HN 0.266 nan 8.380 nan 0.000 0.486 77 L N 4.723 125.950 121.223 0.006 0.000 2.043 77 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 77 L C 1.910 178.827 176.870 0.078 0.000 1.075 77 L CA 1.851 56.727 54.840 0.059 0.000 0.752 77 L CB -0.135 41.986 42.059 0.104 0.000 0.891 77 L HN 0.515 nan 8.230 nan 0.000 0.432 78 K N -1.530 118.889 120.400 0.031 0.000 2.097 78 K HA -0.097 4.222 4.320 -0.000 0.000 0.205 78 K C 2.217 178.788 176.600 -0.049 0.000 1.050 78 K CA 0.792 57.084 56.287 0.009 0.000 0.938 78 K CB -0.099 32.399 32.500 -0.003 0.000 0.718 78 K HN 0.146 nan 8.250 nan 0.000 0.442 79 R N 0.549 120.981 120.500 -0.114 0.000 2.066 79 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 79 R C 2.310 178.381 176.300 -0.383 0.000 1.131 79 R CA 1.423 57.339 56.100 -0.307 0.000 0.955 79 R CB -0.753 29.308 30.300 -0.398 0.000 0.851 79 R HN 0.204 nan 8.270 nan 0.000 0.432 80 A N 1.222 123.908 122.820 -0.223 0.000 1.883 80 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 80 A C 2.400 180.065 177.584 0.135 0.000 1.186 80 A CA 2.141 54.119 52.037 -0.100 0.000 0.624 80 A CB -0.748 18.108 19.000 -0.240 0.000 0.822 80 A HN 0.365 nan 8.150 nan 0.000 0.444 81 A N -0.685 122.288 122.820 0.254 0.000 1.883 81 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 81 A C 2.247 179.889 177.584 0.095 0.000 1.186 81 A CA 1.995 54.167 52.037 0.224 0.000 0.624 81 A CB -1.037 18.051 19.000 0.147 0.000 0.822 81 A HN 0.456 nan 8.150 nan 0.000 0.444 82 V N 0.138 120.060 119.914 0.014 0.000 2.407 82 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 82 V C 2.485 178.576 176.094 -0.005 0.000 1.055 82 V CA 2.066 64.358 62.300 -0.013 0.000 1.049 82 V CB -0.626 31.162 31.823 -0.058 0.000 0.662 82 V HN 0.515 nan 8.190 nan 0.000 0.455 83 E N -0.395 119.782 120.200 -0.039 0.000 2.216 83 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 83 E C 2.032 178.681 176.600 0.082 0.000 0.988 83 E CA 0.585 56.984 56.400 -0.003 0.000 0.834 83 E CB -0.248 29.422 29.700 -0.051 0.000 0.772 83 E HN 0.467 nan 8.360 nan 0.000 0.479 84 L N 1.178 122.479 121.223 0.129 0.000 2.017 84 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 84 L C 2.229 179.231 176.870 0.219 0.000 1.073 84 L CA 2.062 57.012 54.840 0.184 0.000 0.745 84 L CB -0.690 41.513 42.059 0.241 0.000 0.894 84 L HN 0.049 nan 8.230 nan 0.000 0.432 85 A N -0.673 122.257 122.820 0.182 0.000 1.883 85 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 85 A C 2.353 180.013 177.584 0.126 0.000 1.186 85 A CA 2.220 54.352 52.037 0.157 0.000 0.624 85 A CB -0.575 18.464 19.000 0.064 0.000 0.822 85 A HN 0.507 nan 8.150 nan 0.000 0.444 86 K N -0.789 119.665 120.400 0.090 0.000 2.026 86 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 86 K C 2.212 178.868 176.600 0.094 0.000 1.048 86 K CA 1.686 58.014 56.287 0.067 0.000 0.929 86 K CB -0.156 32.373 32.500 0.049 0.000 0.713 86 K HN 0.697 nan 8.250 nan 0.000 0.439 87 E N -0.066 120.205 120.200 0.117 0.000 2.051 87 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 87 E C 1.806 178.517 176.600 0.185 0.000 0.991 87 E CA 1.014 57.486 56.400 0.120 0.000 0.799 87 E CB -0.110 29.651 29.700 0.101 0.000 0.748 87 E HN 0.354 nan 8.360 nan 0.000 0.449 88 W N 2.411 123.713 121.300 0.003 0.000 2.317 88 W HA -0.241 4.419 4.660 -0.000 0.000 0.318 88 W C 2.389 178.906 176.519 -0.004 0.000 1.227 88 W CA 2.292 59.633 57.345 -0.007 0.000 1.269 88 W CB -0.795 28.656 29.460 -0.014 0.000 1.155 88 W HN 0.114 nan 8.180 nan 0.000 0.484 89 R N 1.155 121.757 120.500 0.171 0.000 2.189 89 R HA -0.093 4.247 4.340 -0.000 0.000 0.218 89 R C 1.939 178.269 176.300 0.051 0.000 1.074 89 R CA 2.232 58.344 56.100 0.021 0.000 0.991 89 R CB -1.278 28.989 30.300 -0.054 0.000 0.883 89 R HN 0.083 nan 8.270 nan 0.000 0.457 90 S N -0.931 114.816 115.700 0.078 0.000 2.634 90 S HA 0.057 4.527 4.470 -0.000 0.000 0.221 90 S C -0.012 174.629 174.600 0.069 0.000 0.952 90 S CA -0.481 57.754 58.200 0.059 0.000 0.930 90 S CB -0.208 63.022 63.200 0.051 0.000 0.780 90 S HN 0.354 nan 8.310 nan 0.000 0.498 91 D N 1.784 122.246 120.400 0.103 0.000 2.313 91 D HA 0.195 4.835 4.640 -0.000 0.000 0.239 91 D C 0.733 177.083 176.300 0.083 0.000 1.142 91 D CA -0.211 53.846 54.000 0.095 0.000 0.847 91 D CB 1.032 41.908 40.800 0.127 0.000 1.082 91 D HN 0.142 nan 8.370 nan 0.000 0.480 92 K N 2.257 122.690 120.400 0.055 0.000 2.173 92 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 92 K C 1.524 178.155 176.600 0.052 0.000 1.046 92 K CA 1.248 57.562 56.287 0.044 0.000 0.929 92 K CB 0.404 32.922 32.500 0.031 0.000 0.720 92 K HN 0.352 nan 8.250 nan 0.000 0.453 93 V N 0.650 120.601 119.914 0.060 0.000 2.391 93 V HA -0.134 3.986 4.120 -0.000 0.000 0.237 93 V C 2.160 178.317 176.094 0.104 0.000 1.046 93 V CA 0.889 63.227 62.300 0.064 0.000 1.053 93 V CB -0.445 31.404 31.823 0.044 0.000 0.704 93 V HN 0.196 nan 8.190 nan 0.000 0.475 94 L N 0.720 122.024 121.223 0.136 0.000 2.261 94 L HA -0.147 4.193 4.340 -0.000 0.000 0.216 94 L C 2.730 179.862 176.870 0.438 0.000 1.114 94 L CA 1.414 56.403 54.840 0.248 0.000 0.777 94 L CB -0.729 41.420 42.059 0.151 0.000 0.910 94 L HN 0.361 nan 8.230 nan 0.000 0.440 95 R N 1.541 122.208 120.500 0.279 0.000 2.139 95 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 95 R C 1.720 178.038 176.300 0.030 0.000 1.145 95 R CA 1.447 57.615 56.100 0.113 0.000 0.976 95 R CB -0.095 30.241 30.300 0.060 0.000 0.866 95 R HN 0.390 nan 8.270 nan 0.000 0.449 96 K N 0.673 121.120 120.400 0.078 0.000 2.486 96 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 96 K C 0.479 177.116 176.600 0.062 0.000 1.033 96 K CA 0.081 56.394 56.287 0.044 0.000 1.004 96 K CB 0.012 32.539 32.500 0.045 0.000 0.798 96 K HN 0.216 nan 8.250 nan 0.000 0.495 97 L N 1.719 123.028 121.223 0.145 0.000 2.455 97 L HA -0.023 4.317 4.340 -0.000 0.000 0.272 97 L C 1.367 178.298 176.870 0.101 0.000 1.174 97 L CA 0.149 55.104 54.840 0.192 0.000 0.869 97 L CB 0.436 42.754 42.059 0.432 0.000 1.130 97 L HN 0.128 nan 8.230 nan 0.000 0.474 98 E N 2.141 122.377 120.200 0.061 0.000 2.285 98 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 98 E C 0.600 177.212 176.600 0.020 0.000 0.997 98 E CA 0.216 56.621 56.400 0.008 0.000 0.845 98 E CB 0.251 29.941 29.700 -0.018 0.000 0.782 98 E HN 0.753 nan 8.360 nan 0.000 0.491 99 A N 1.346 124.206 122.820 0.067 0.000 2.409 99 A HA 0.312 4.632 4.320 -0.000 0.000 0.262 99 A C 0.016 177.743 177.584 0.239 0.000 1.113 99 A CA 0.071 52.092 52.037 -0.027 0.000 0.790 99 A CB 0.163 18.962 19.000 -0.335 0.000 1.046 99 A HN 0.065 nan 8.150 nan 0.000 0.496 100 M N 1.716 121.402 119.600 0.145 0.000 2.753 100 M HA 0.516 4.995 4.480 -0.000 0.000 0.299 100 M C -0.484 176.071 176.300 0.425 0.000 1.219 100 M CA -0.491 54.985 55.300 0.293 0.000 0.900 100 M CB 1.513 34.166 32.600 0.088 0.000 1.628 100 M HN 0.595 nan 8.290 nan 0.000 0.502 101 L N 2.130 123.617 121.223 0.439 0.000 2.356 101 L HA 0.596 4.936 4.340 -0.000 0.000 0.277 101 L C -1.534 175.441 176.870 0.174 0.000 0.996 101 L CA -0.589 54.480 54.840 0.382 0.000 0.822 101 L CB 1.358 43.613 42.059 0.326 0.000 1.256 101 L HN 0.663 nan 8.230 nan 0.000 0.413 102 I N 5.575 126.221 120.570 0.125 0.000 2.377 102 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 102 I C -0.270 175.843 176.117 -0.005 0.000 0.987 102 I CA -0.827 60.496 61.300 0.039 0.000 1.185 102 I CB 1.915 39.930 38.000 0.026 0.000 1.341 102 I HN 0.335 nan 8.210 nan 0.000 0.455 103 V N 4.935 124.818 119.914 -0.051 0.000 2.789 103 V HA 0.785 4.905 4.120 -0.000 0.000 0.311 103 V C -0.548 175.556 176.094 0.015 0.000 1.073 103 V CA -0.732 61.533 62.300 -0.059 0.000 0.921 103 V CB 1.914 33.603 31.823 -0.223 0.000 1.009 103 V HN 0.858 nan 8.190 nan 0.000 0.426 104 M N 2.773 122.406 119.600 0.055 0.000 2.365 104 M HA 0.724 5.204 4.480 -0.000 0.000 0.287 104 M C -1.611 174.742 176.300 0.089 0.000 1.154 104 M CA -0.499 54.839 55.300 0.064 0.000 0.941 104 M CB 2.403 35.025 32.600 0.037 0.000 1.704 104 M HN 0.861 nan 8.290 nan 0.000 0.479 105 N N 1.414 120.168 118.700 0.090 0.000 2.938 105 N HA 0.245 4.985 4.740 -0.000 0.000 0.335 105 N C 0.261 175.810 175.510 0.065 0.000 1.358 105 N CA -0.496 52.608 53.050 0.091 0.000 0.812 105 N CB 0.149 38.703 38.487 0.112 0.000 1.233 105 N HN 0.891 nan 8.380 nan 0.000 0.593 106 Q N -1.191 118.646 119.800 0.060 0.000 2.437 106 Q HA -0.066 4.274 4.340 -0.000 0.000 0.210 106 Q C -0.495 175.528 176.000 0.038 0.000 0.972 106 Q CA 1.362 57.192 55.803 0.045 0.000 0.903 106 Q CB -0.117 28.644 28.738 0.039 0.000 0.967 106 Q HN 0.564 nan 8.270 nan 0.000 0.486 107 D N -0.440 119.986 120.400 0.042 0.000 2.455 107 D HA 0.107 4.747 4.640 -0.000 0.000 0.228 107 D C 0.306 176.625 176.300 0.031 0.000 1.070 107 D CA 0.593 54.614 54.000 0.034 0.000 0.881 107 D CB 1.257 42.079 40.800 0.036 0.000 1.087 107 D HN 0.124 nan 8.370 nan 0.000 0.498 108 T N -0.373 114.203 114.554 0.036 0.000 2.661 108 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 108 T C -2.230 172.488 174.700 0.031 0.000 1.441 108 T CA -0.543 61.574 62.100 0.029 0.000 0.999 108 T CB 1.159 70.043 68.868 0.026 0.000 1.650 108 T HN -0.108 nan 8.240 nan 0.000 0.489 109 L N 2.416 123.650 121.223 0.017 0.000 2.543 109 L HA 0.710 5.050 4.340 -0.000 0.000 0.265 109 L C -2.139 174.729 176.870 -0.004 0.000 0.945 109 L CA -0.788 54.053 54.840 0.003 0.000 0.869 109 L CB 1.680 43.729 42.059 -0.016 0.000 1.294 109 L HN 0.515 nan 8.230 nan 0.000 0.405 110 L N 4.575 125.794 121.223 -0.006 0.000 2.493 110 L HA 0.491 4.831 4.340 -0.000 0.000 0.265 110 L C -0.821 176.041 176.870 -0.014 0.000 0.954 110 L CA -0.196 54.640 54.840 -0.007 0.000 0.844 110 L CB 1.990 44.054 42.059 0.009 0.000 1.302 110 L HN 0.464 nan 8.230 nan 0.000 0.405 111 L N 4.523 125.739 121.223 -0.012 0.000 2.312 111 L HA 0.826 5.166 4.340 -0.000 0.000 0.281 111 L C -0.894 175.981 176.870 0.009 0.000 1.070 111 L CA -0.018 54.822 54.840 -0.001 0.000 0.805 111 L CB 1.483 43.535 42.059 -0.013 0.000 1.174 111 L HN 0.350 nan 8.230 nan 0.000 0.434 112 V N 3.937 123.881 119.914 0.049 0.000 2.656 112 V HA 0.746 4.866 4.120 -0.000 0.000 0.307 112 V C -0.316 175.807 176.094 0.048 0.000 1.051 112 V CA -0.276 62.068 62.300 0.073 0.000 0.893 112 V CB 1.838 33.750 31.823 0.147 0.000 0.999 112 V HN 0.944 nan 8.190 nan 0.000 0.426 113 S N 2.090 117.660 115.700 -0.215 0.000 2.568 113 S HA 0.622 5.092 4.470 -0.000 0.000 0.293 113 S C 1.050 174.894 174.600 -1.259 0.000 1.089 113 S CA 0.041 57.865 58.200 -0.627 0.000 0.945 113 S CB 1.840 64.828 63.200 -0.353 0.000 1.077 113 S HN 1.128 nan 8.310 nan 0.000 0.485 114 G N 0.781 108.368 108.800 -2.022 0.000 2.527 114 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 114 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 114 G C 1.112 175.580 174.900 -0.720 0.000 1.117 114 G CA 1.168 45.160 45.100 -1.847 0.000 0.759 114 G HN 1.041 nan 8.290 nan 0.000 0.556 115 T N -2.590 111.674 114.554 -0.484 0.000 3.085 115 T HA 0.345 4.695 4.350 -0.000 0.000 0.263 115 T C 1.838 176.414 174.700 -0.206 0.000 1.127 115 T CA 0.967 62.909 62.100 -0.264 0.000 1.103 115 T CB 0.109 68.865 68.868 -0.188 0.000 0.921 115 T HN 1.237 nan 8.240 nan 0.000 0.510 116 G N 1.116 109.768 108.800 -0.247 0.000 2.144 116 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 116 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 116 G C -0.296 174.542 174.900 -0.102 0.000 0.988 116 G CA -0.425 44.594 45.100 -0.135 0.000 0.659 116 G HN 0.529 nan 8.290 nan 0.000 0.522 117 E N -0.104 120.019 120.200 -0.129 0.000 2.366 117 E HA 0.492 4.842 4.350 -0.000 0.000 0.266 117 E C -0.078 176.488 176.600 -0.056 0.000 1.051 117 E CA -0.219 56.130 56.400 -0.085 0.000 0.884 117 E CB 2.223 31.869 29.700 -0.090 0.000 1.006 117 E HN 0.272 nan 8.360 nan 0.000 0.417 118 V N 4.637 124.531 119.914 -0.033 0.000 2.398 118 V HA 0.338 4.458 4.120 -0.000 0.000 0.282 118 V C -0.206 175.878 176.094 -0.018 0.000 1.014 118 V CA -0.464 61.827 62.300 -0.015 0.000 0.838 118 V CB 0.785 32.606 31.823 -0.003 0.000 1.018 118 V HN 0.492 nan 8.190 nan 0.000 0.432 119 I N 3.534 124.093 120.570 -0.019 0.000 2.378 119 I HA 0.448 4.617 4.170 -0.000 0.000 0.291 119 I C 0.127 176.234 176.117 -0.017 0.000 0.992 119 I CA -0.271 61.017 61.300 -0.020 0.000 1.154 119 I CB 1.946 39.930 38.000 -0.027 0.000 1.315 119 I HN 0.598 nan 8.210 nan 0.000 0.448 120 E N 8.254 128.446 120.200 -0.014 0.000 2.156 120 E HA 0.419 4.769 4.350 -0.000 0.000 0.279 120 E C -2.329 174.261 176.600 -0.016 0.000 0.965 120 E CA -1.890 54.503 56.400 -0.012 0.000 0.789 120 E CB 1.216 30.913 29.700 -0.005 0.000 1.098 120 E HN 0.266 nan 8.360 nan 0.000 0.397 121 P HA 0.137 nan 4.420 nan 0.000 0.274 121 P C -0.448 176.843 177.300 -0.014 0.000 1.237 121 P CA -0.222 62.864 63.100 -0.024 0.000 0.793 121 P CB 0.899 32.577 31.700 -0.038 0.000 0.977 122 D N 0.056 120.449 120.400 -0.011 0.000 2.333 122 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 122 D C 0.501 176.801 176.300 -0.001 0.000 0.984 122 D CA 1.041 55.038 54.000 -0.005 0.000 0.873 122 D CB 0.071 40.868 40.800 -0.004 0.000 0.935 122 D HN 0.529 nan 8.370 nan 0.000 0.521 123 D N -1.507 118.892 120.400 -0.002 0.000 2.571 123 D HA 0.202 4.842 4.640 -0.000 0.000 0.239 123 D C 1.321 177.627 176.300 0.011 0.000 1.267 123 D CA -0.124 53.880 54.000 0.007 0.000 0.823 123 D CB 0.110 40.914 40.800 0.007 0.000 1.056 123 D HN 0.063 nan 8.370 nan 0.000 0.494 124 G N 0.436 109.236 108.800 -0.000 0.000 2.155 124 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.257 124 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.257 124 G C -0.004 174.868 174.900 -0.048 0.000 0.983 124 G CA 0.484 45.583 45.100 -0.003 0.000 0.676 124 G HN 0.472 nan 8.290 nan 0.000 0.528 125 I N 0.042 120.560 120.570 -0.087 0.000 2.533 125 I HA 0.618 4.788 4.170 -0.000 0.000 0.290 125 I C 0.047 176.042 176.117 -0.202 0.000 1.056 125 I CA -0.996 60.180 61.300 -0.206 0.000 1.057 125 I CB 1.988 39.882 38.000 -0.178 0.000 1.240 125 I HN -0.046 nan 8.210 nan 0.000 0.423 126 L N 5.083 126.132 121.223 -0.290 0.000 2.354 126 L HA 0.971 5.311 4.340 -0.000 0.000 0.264 126 L C -0.452 176.241 176.870 -0.295 0.000 1.008 126 L CA -0.653 54.058 54.840 -0.215 0.000 0.819 126 L CB 2.129 44.107 42.059 -0.135 0.000 1.339 126 L HN 0.715 nan 8.230 nan 0.000 0.420 127 A N 2.562 125.298 122.820 -0.139 0.000 2.572 127 A HA 0.930 5.250 4.320 -0.000 0.000 0.295 127 A C -1.186 176.396 177.584 -0.004 0.000 1.072 127 A CA -0.469 51.542 52.037 -0.042 0.000 0.691 127 A CB 2.032 21.089 19.000 0.094 0.000 1.291 127 A HN 0.732 nan 8.150 nan 0.000 0.404 128 I N -1.989 118.595 120.570 0.024 0.000 3.195 128 I HA 0.948 5.118 4.170 -0.000 0.000 0.313 128 I C 0.268 176.396 176.117 0.019 0.000 1.237 128 I CA -0.343 60.962 61.300 0.009 0.000 0.963 128 I CB 2.003 40.005 38.000 0.004 0.000 1.278 128 I HN 2.215 nan 8.210 nan 0.000 0.460 129 G N 1.858 110.656 108.800 -0.002 0.000 2.685 129 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.387 129 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.387 129 G C 0.168 175.088 174.900 0.032 0.000 1.324 129 G CA -0.085 45.016 45.100 0.002 0.000 0.878 129 G HN 0.916 nan 8.290 nan 0.000 0.527 130 S N -0.274 115.461 115.700 0.059 0.000 2.380 130 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 130 S C 2.283 176.973 174.600 0.150 0.000 1.043 130 S CA 2.580 60.842 58.200 0.103 0.000 1.038 130 S CB -0.364 62.910 63.200 0.122 0.000 0.872 130 S HN 1.881 nan 8.310 nan 0.000 0.456 131 G N -0.121 108.774 108.800 0.157 0.000 3.233 131 G HA2 0.390 4.350 3.960 -0.000 0.000 0.234 131 G HA3 0.390 4.350 3.960 -0.000 0.000 0.234 131 G C 1.115 176.095 174.900 0.133 0.000 1.137 131 G CA 0.383 45.617 45.100 0.224 0.000 0.763 131 G HN 0.511 nan 8.290 nan 0.000 0.549 132 G N 1.645 110.480 108.800 0.058 0.000 2.469 132 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 132 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 132 G C 1.643 176.540 174.900 -0.005 0.000 1.150 132 G CA 1.007 46.134 45.100 0.045 0.000 0.763 132 G HN 0.391 nan 8.290 nan 0.000 0.561 133 N N -0.250 118.352 118.700 -0.163 0.000 2.331 133 N HA -0.018 4.722 4.740 -0.000 0.000 0.180 133 N C 1.813 177.176 175.510 -0.244 0.000 1.019 133 N CA 0.718 53.616 53.050 -0.254 0.000 0.881 133 N CB -0.313 37.917 38.487 -0.428 0.000 0.972 133 N HN 0.572 nan 8.380 nan 0.000 0.435 134 Y N 0.691 121.027 120.300 0.060 0.000 2.243 134 Y HA 0.087 4.637 4.550 -0.000 0.000 0.293 134 Y C 2.415 178.347 175.900 0.052 0.000 1.124 134 Y CA 0.671 58.798 58.100 0.045 0.000 1.159 134 Y CB -0.245 38.232 38.460 0.028 0.000 1.008 134 Y HN -0.003 nan 8.280 nan 0.000 0.527 135 A N 0.193 123.126 122.820 0.189 0.000 1.933 135 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 135 A C 2.117 179.860 177.584 0.264 0.000 1.175 135 A CA 1.577 53.711 52.037 0.161 0.000 0.628 135 A CB -0.944 18.197 19.000 0.234 0.000 0.814 135 A HN 0.442 nan 8.150 nan 0.000 0.444 136 L N -0.427 120.946 121.223 0.250 0.000 2.046 136 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 136 L C 2.621 179.602 176.870 0.185 0.000 1.077 136 L CA 2.192 57.173 54.840 0.236 0.000 0.747 136 L CB -0.644 41.469 42.059 0.090 0.000 0.896 136 L HN 0.330 nan 8.230 nan 0.000 0.432 137 A N -0.932 121.964 122.820 0.127 0.000 1.930 137 A HA 0.097 4.416 4.320 -0.000 0.000 0.215 137 A C 2.409 180.053 177.584 0.100 0.000 1.176 137 A CA 1.257 53.356 52.037 0.103 0.000 0.632 137 A CB -0.964 18.094 19.000 0.097 0.000 0.819 137 A HN 0.519 nan 8.150 nan 0.000 0.445 138 A N -0.113 122.760 122.820 0.088 0.000 1.858 138 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 138 A C 2.444 180.043 177.584 0.024 0.000 1.190 138 A CA 2.007 54.063 52.037 0.033 0.000 0.617 138 A CB -1.528 17.462 19.000 -0.017 0.000 0.827 138 A HN 0.729 nan 8.150 nan 0.000 0.443 139 G N -0.837 107.995 108.800 0.054 0.000 2.446 139 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.217 139 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.217 139 G C 1.798 176.807 174.900 0.182 0.000 1.168 139 G CA 0.964 46.157 45.100 0.155 0.000 0.771 139 G HN 0.507 nan 8.290 nan 0.000 0.551 140 R N 0.305 120.907 120.500 0.170 0.000 2.075 140 R HA 0.057 4.397 4.340 -0.000 0.000 0.232 140 R C 3.069 179.427 176.300 0.097 0.000 1.126 140 R CA 1.046 57.212 56.100 0.111 0.000 0.963 140 R CB -0.434 29.923 30.300 0.095 0.000 0.858 140 R HN 0.359 nan 8.270 nan 0.000 0.435 141 A N 1.257 124.147 122.820 0.117 0.000 1.908 141 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 141 A C 2.198 179.878 177.584 0.160 0.000 1.181 141 A CA 1.184 53.327 52.037 0.176 0.000 0.627 141 A CB -0.479 18.590 19.000 0.116 0.000 0.818 141 A HN 0.171 nan 8.150 nan 0.000 0.445 142 L N -0.999 120.267 121.223 0.072 0.000 2.044 142 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 142 L C 2.609 179.473 176.870 -0.011 0.000 1.075 142 L CA 1.784 56.641 54.840 0.028 0.000 0.747 142 L CB -0.428 41.618 42.059 -0.021 0.000 0.903 142 L HN 0.448 nan 8.230 nan 0.000 0.435 143 K N 0.550 120.922 120.400 -0.047 0.000 2.074 143 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 143 K C 2.259 178.826 176.600 -0.055 0.000 1.048 143 K CA 1.698 57.911 56.287 -0.123 0.000 0.926 143 K CB 0.006 32.459 32.500 -0.077 0.000 0.713 143 K HN 0.071 nan 8.250 nan 0.000 0.444 144 K N -1.123 119.240 120.400 -0.061 0.000 2.186 144 K HA -0.077 4.242 4.320 -0.000 0.000 0.202 144 K C 1.339 177.766 176.600 -0.289 0.000 1.052 144 K CA 0.969 57.137 56.287 -0.198 0.000 0.965 144 K CB 0.212 32.512 32.500 -0.333 0.000 0.746 144 K HN 0.374 nan 8.250 nan 0.000 0.457 145 H N -2.201 116.879 119.070 0.016 0.000 3.046 145 H HA 0.245 4.801 4.556 -0.000 0.000 0.262 145 H C 0.357 175.693 175.328 0.014 0.000 1.044 145 H CA 0.577 56.635 56.048 0.016 0.000 1.209 145 H CB 1.424 31.193 29.762 0.011 0.000 1.507 145 H HN 0.158 nan 8.280 nan 0.000 0.507 146 A N 0.423 123.308 122.820 0.108 0.000 2.624 146 A HA 0.362 4.682 4.320 -0.000 0.000 0.287 146 A C 2.043 179.656 177.584 0.048 0.000 1.087 146 A CA 0.411 52.488 52.037 0.067 0.000 0.964 146 A CB -0.111 18.919 19.000 0.050 0.000 1.231 146 A HN 0.282 nan 8.150 nan 0.000 0.551 147 G N 0.003 108.835 108.800 0.054 0.000 2.471 147 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 147 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 147 G C 0.977 176.017 174.900 0.233 0.000 1.125 147 G CA 0.747 45.914 45.100 0.111 0.000 0.775 147 G HN 0.436 nan 8.290 nan 0.000 0.548 148 E N 0.799 121.078 120.200 0.132 0.000 2.482 148 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 148 E C 2.006 178.657 176.600 0.085 0.000 1.047 148 E CA 0.911 57.371 56.400 0.099 0.000 0.869 148 E CB 0.160 29.896 29.700 0.060 0.000 0.836 148 E HN 0.593 nan 8.360 nan 0.000 0.520 149 S N -0.994 114.756 115.700 0.082 0.000 2.730 149 S HA 0.345 4.815 4.470 -0.000 0.000 0.244 149 S C 0.516 175.152 174.600 0.059 0.000 1.022 149 S CA -0.471 57.765 58.200 0.060 0.000 1.014 149 S CB 0.183 63.408 63.200 0.043 0.000 0.963 149 S HN -0.051 nan 8.310 nan 0.000 0.540 150 M N 1.988 121.638 119.600 0.083 0.000 2.433 150 M HA 0.466 4.945 4.480 -0.000 0.000 0.290 150 M C -0.534 175.851 176.300 0.140 0.000 1.173 150 M CA -0.508 54.833 55.300 0.068 0.000 0.905 150 M CB 2.640 35.247 32.600 0.012 0.000 1.692 150 M HN 0.251 nan 8.290 nan 0.000 0.462 151 S N 1.175 116.953 115.700 0.130 0.000 2.707 151 S HA 0.686 5.156 4.470 -0.000 0.000 0.276 151 S C 1.091 175.804 174.600 0.188 0.000 1.179 151 S CA -0.094 58.228 58.200 0.202 0.000 0.992 151 S CB 1.440 64.711 63.200 0.119 0.000 1.030 151 S HN 0.802 nan 8.310 nan 0.000 0.554 152 A N 1.518 124.479 122.820 0.235 0.000 1.892 152 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 152 A C 2.488 180.149 177.584 0.129 0.000 1.188 152 A CA 2.558 54.705 52.037 0.184 0.000 0.631 152 A CB -1.840 17.270 19.000 0.184 0.000 0.822 152 A HN 1.400 nan 8.150 nan 0.000 0.447 153 S N -0.537 115.224 115.700 0.103 0.000 2.387 153 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 153 S C 1.699 176.330 174.600 0.050 0.000 1.026 153 S CA 1.283 59.531 58.200 0.079 0.000 0.972 153 S CB -0.429 62.809 63.200 0.065 0.000 0.814 153 S HN 0.658 nan 8.310 nan 0.000 0.477 154 E N 1.015 121.242 120.200 0.043 0.000 2.077 154 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 154 E C 1.979 178.569 176.600 -0.017 0.000 0.989 154 E CA 1.402 57.811 56.400 0.016 0.000 0.800 154 E CB -0.296 29.418 29.700 0.024 0.000 0.746 154 E HN 0.594 nan 8.360 nan 0.000 0.452 155 I N 0.827 121.388 120.570 -0.016 0.000 2.233 155 I HA -0.236 3.933 4.170 -0.000 0.000 0.243 155 I C 2.571 178.598 176.117 -0.150 0.000 1.093 155 I CA 0.780 62.041 61.300 -0.065 0.000 1.380 155 I CB -0.351 37.626 38.000 -0.040 0.000 1.067 155 I HN 0.082 nan 8.210 nan 0.000 0.413 156 A N 1.432 124.239 122.820 -0.023 0.000 1.884 156 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 156 A C 2.419 179.911 177.584 -0.154 0.000 1.197 156 A CA 2.519 54.538 52.037 -0.030 0.000 0.637 156 A CB -0.844 18.268 19.000 0.187 0.000 0.827 156 A HN 0.489 nan 8.150 nan 0.000 0.450 157 R N -0.426 120.034 120.500 -0.068 0.000 2.092 157 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 157 R C 2.160 178.393 176.300 -0.111 0.000 1.119 157 R CA 1.558 57.620 56.100 -0.064 0.000 0.970 157 R CB -0.506 29.782 30.300 -0.020 0.000 0.864 157 R HN 0.365 nan 8.270 nan 0.000 0.440 158 A N 0.804 123.547 122.820 -0.128 0.000 1.969 158 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 158 A C 2.359 179.831 177.584 -0.187 0.000 1.169 158 A CA 1.388 53.349 52.037 -0.126 0.000 0.635 158 A CB -0.595 18.346 19.000 -0.097 0.000 0.810 158 A HN 0.574 nan 8.150 nan 0.000 0.445 159 A N -0.704 121.906 122.820 -0.351 0.000 1.897 159 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 159 A C 2.038 179.443 177.584 -0.298 0.000 1.181 159 A CA 1.311 53.078 52.037 -0.450 0.000 0.620 159 A CB -0.420 17.910 19.000 -1.118 0.000 0.821 159 A HN 0.382 nan 8.150 nan 0.000 0.443 160 L N 0.209 121.268 121.223 -0.274 0.000 2.056 160 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 160 L C 2.253 179.088 176.870 -0.058 0.000 1.078 160 L CA 2.059 56.836 54.840 -0.105 0.000 0.749 160 L CB -1.343 40.683 42.059 -0.055 0.000 0.901 160 L HN 0.524 nan 8.230 nan 0.000 0.433 161 E N -1.227 118.931 120.200 -0.070 0.000 2.085 161 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 161 E C 1.950 178.524 176.600 -0.043 0.000 0.994 161 E CA 1.876 58.249 56.400 -0.045 0.000 0.801 161 E CB 0.022 29.694 29.700 -0.047 0.000 0.743 161 E HN 0.440 nan 8.360 nan 0.000 0.453 162 T N 0.476 114.996 114.554 -0.056 0.000 2.708 162 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 162 T C 1.929 176.613 174.700 -0.026 0.000 1.037 162 T CA 1.211 63.285 62.100 -0.043 0.000 1.146 162 T CB -0.220 68.622 68.868 -0.043 0.000 0.865 162 T HN 0.261 nan 8.240 nan 0.000 0.435 163 A N 1.211 124.031 122.820 -0.001 0.000 1.933 163 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 163 A C 2.584 180.178 177.584 0.016 0.000 1.175 163 A CA 1.873 53.941 52.037 0.051 0.000 0.628 163 A CB -1.269 17.792 19.000 0.101 0.000 0.814 163 A HN 0.518 nan 8.150 nan 0.000 0.444 164 G N -0.768 108.033 108.800 0.001 0.000 2.408 164 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 164 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 164 G C 1.478 176.356 174.900 -0.035 0.000 1.150 164 G CA 1.004 46.100 45.100 -0.005 0.000 0.776 164 G HN 0.646 nan 8.290 nan 0.000 0.542 165 E N 0.244 120.416 120.200 -0.047 0.000 2.106 165 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 165 E C 2.445 178.986 176.600 -0.098 0.000 0.984 165 E CA 1.134 57.497 56.400 -0.062 0.000 0.806 165 E CB -0.131 29.536 29.700 -0.055 0.000 0.750 165 E HN 0.670 nan 8.360 nan 0.000 0.458 166 I N -2.114 118.376 120.570 -0.134 0.000 3.941 166 I HA 0.215 4.385 4.170 -0.000 0.000 0.321 166 I C 0.682 176.625 176.117 -0.290 0.000 1.284 166 I CA -0.400 60.766 61.300 -0.224 0.000 1.226 166 I CB 0.482 38.299 38.000 -0.306 0.000 1.045 166 I HN -0.035 nan 8.210 nan 0.000 0.420 167 C N 2.766 121.939 119.300 -0.211 0.000 2.298 167 C HA 0.453 4.913 4.460 -0.000 0.000 0.323 167 C C 1.996 176.897 174.990 -0.149 0.000 1.284 167 C CA -0.545 58.372 59.018 -0.169 0.000 1.577 167 C CB 0.748 28.501 27.740 0.022 0.000 2.249 167 C HN 0.426 nan 8.230 nan 0.000 0.497 168 V N 3.625 123.381 119.914 -0.263 0.000 3.026 168 V HA -0.083 4.037 4.120 -0.000 0.000 0.265 168 V C 1.075 176.919 176.094 -0.417 0.000 1.121 168 V CA 1.512 63.589 62.300 -0.371 0.000 1.142 168 V CB -1.322 30.174 31.823 -0.546 0.000 0.730 168 V HN 0.961 nan 8.190 nan 0.000 0.503 169 Y N 0.363 120.627 120.300 -0.061 0.000 2.458 169 Y HA 0.369 4.919 4.550 -0.000 0.000 0.256 169 Y C 0.895 176.784 175.900 -0.017 0.000 1.159 169 Y CA -0.055 57.996 58.100 -0.081 0.000 1.261 169 Y CB 0.608 38.974 38.460 -0.157 0.000 1.119 169 Y HN 0.220 nan 8.280 nan 0.000 0.524 170 T N 1.627 116.240 114.554 0.098 0.000 2.841 170 T HA 0.241 4.590 4.350 -0.000 0.000 0.285 170 T C -0.418 174.312 174.700 0.051 0.000 0.991 170 T CA -0.975 61.178 62.100 0.087 0.000 0.966 170 T CB 1.183 70.106 68.868 0.092 0.000 0.962 170 T HN 0.225 nan 8.240 nan 0.000 0.438 171 N N 1.133 119.870 118.700 0.061 0.000 2.776 171 N HA 0.335 5.075 4.740 -0.000 0.000 0.319 171 N C -0.142 175.393 175.510 0.042 0.000 1.316 171 N CA -0.864 52.219 53.050 0.054 0.000 0.890 171 N CB 0.419 38.959 38.487 0.089 0.000 1.165 171 N HN 0.516 nan 8.380 nan 0.000 0.596 172 D N -1.964 118.459 120.400 0.038 0.000 2.463 172 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 172 D C -0.555 175.763 176.300 0.030 0.000 1.174 172 D CA -0.058 53.956 54.000 0.024 0.000 0.829 172 D CB -0.240 40.566 40.800 0.010 0.000 0.993 172 D HN 0.338 nan 8.370 nan 0.000 0.497 173 Q N 1.054 120.882 119.800 0.047 0.000 2.771 173 Q HA 0.320 4.660 4.340 -0.000 0.000 0.239 173 Q C -0.097 175.932 176.000 0.048 0.000 1.231 173 Q CA -0.270 55.562 55.803 0.049 0.000 1.056 173 Q CB 0.992 29.771 28.738 0.069 0.000 1.284 173 Q HN 0.414 nan 8.270 nan 0.000 0.558 174 I N 2.123 122.716 120.570 0.038 0.000 2.352 174 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 174 I C 0.337 176.479 176.117 0.043 0.000 1.036 174 I CA -0.231 61.092 61.300 0.038 0.000 1.336 174 I CB 0.705 38.720 38.000 0.024 0.000 1.407 174 I HN 0.262 nan 8.210 nan 0.000 0.497 175 I N 7.471 128.073 120.570 0.053 0.000 2.331 175 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 175 I C -0.577 175.578 176.117 0.062 0.000 0.998 175 I CA -0.485 60.849 61.300 0.056 0.000 1.267 175 I CB 1.504 39.542 38.000 0.063 0.000 1.386 175 I HN 0.435 nan 8.210 nan 0.000 0.476 176 L N 7.306 128.564 121.223 0.057 0.000 2.381 176 L HA 0.512 4.851 4.340 -0.000 0.000 0.274 176 L C -0.978 175.928 176.870 0.059 0.000 0.988 176 L CA -0.281 54.597 54.840 0.063 0.000 0.824 176 L CB 1.271 43.362 42.059 0.053 0.000 1.263 176 L HN 0.485 nan 8.230 nan 0.000 0.410 177 E N 4.447 124.686 120.200 0.065 0.000 2.256 177 E HA 0.457 4.807 4.350 -0.000 0.000 0.267 177 E C -1.418 175.218 176.600 0.059 0.000 0.892 177 E CA -0.624 55.809 56.400 0.056 0.000 0.775 177 E CB 2.417 32.148 29.700 0.052 0.000 1.207 177 E HN 0.649 nan 8.360 nan 0.000 0.420 178 E N 1.475 121.706 120.200 0.051 0.000 2.369 178 E HA 0.490 4.839 4.350 -0.000 0.000 0.270 178 E C -0.580 176.046 176.600 0.043 0.000 0.909 178 E CA -0.944 55.487 56.400 0.052 0.000 0.775 178 E CB 1.398 31.130 29.700 0.053 0.000 1.270 178 E HN 0.225 nan 8.360 nan 0.000 0.445 179 L N 2.212 123.461 121.223 0.043 0.000 2.325 179 L HA 0.203 4.543 4.340 -0.000 0.000 0.284 179 L C 0.777 177.665 176.870 0.029 0.000 1.089 179 L CA -0.478 54.383 54.840 0.036 0.000 0.836 179 L CB 0.373 42.456 42.059 0.040 0.000 1.184 179 L HN 0.574 nan 8.230 nan 0.000 0.444 180 E N 0.000 120.213 120.200 0.022 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.411 56.400 0.018 0.000 0.976 180 E CB 0.000 29.707 29.700 0.012 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440