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 3mnu_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.340 175.328 0.019 0.000 0.993 4 H CA 0.000 56.059 56.048 0.019 0.000 1.023 4 H CB 0.000 29.738 29.762 -0.039 0.000 1.292 5 W N 1.397 122.800 121.300 0.172 0.000 2.160 5 W HA 0.469 5.123 4.660 -0.010 0.000 0.352 5 W C -0.359 176.176 176.519 0.027 0.000 1.288 5 W CA 0.533 57.910 57.345 0.052 0.000 1.279 5 W CB -0.236 29.062 29.460 -0.268 0.000 1.181 5 W HN 0.748 nan 8.180 nan 0.000 0.593 6 G N 1.238 110.165 108.800 0.210 0.000 2.694 6 G HA2 0.384 4.316 3.960 -0.046 0.000 0.246 6 G HA3 0.384 4.316 3.960 -0.046 0.000 0.246 6 G C -1.718 173.133 174.900 -0.081 0.000 1.205 6 G CA -0.680 44.328 45.100 -0.153 0.000 0.891 6 G HN 0.476 nan 8.290 nan 0.000 0.515 7 Y N 0.725 121.020 120.300 -0.009 0.000 2.675 7 Y HA 0.453 4.967 4.550 -0.059 0.000 0.248 7 Y C 1.526 177.382 175.900 -0.072 0.000 1.161 7 Y CA -0.170 57.930 58.100 -0.001 0.000 1.203 7 Y CB 1.083 39.520 38.460 -0.038 0.000 1.262 7 Y HN 0.666 nan 8.280 nan 0.000 0.544 8 G N 0.386 109.204 108.800 0.031 0.000 2.588 8 G HA2 0.078 4.010 3.960 -0.046 0.000 0.281 8 G HA3 0.078 4.010 3.960 -0.046 0.000 0.281 8 G C 0.938 175.832 174.900 -0.010 0.000 1.236 8 G CA -0.390 44.720 45.100 0.018 0.000 0.969 8 G HN 0.221 nan 8.290 nan 0.000 0.504 9 K N -1.202 119.158 120.400 -0.066 0.000 2.147 9 K HA -0.116 4.176 4.320 -0.046 0.000 0.205 9 K C 1.506 177.951 176.600 -0.257 0.000 1.049 9 K CA 1.283 57.455 56.287 -0.191 0.000 0.936 9 K CB -0.121 32.184 32.500 -0.326 0.000 0.722 9 K HN 0.603 nan 8.250 nan 0.000 0.446 10 H N -0.681 118.372 119.070 -0.029 0.000 2.575 10 H HA 0.066 4.593 4.556 -0.049 0.000 0.267 10 H C 0.504 175.506 175.328 -0.544 0.000 0.966 10 H CA 0.687 56.587 56.048 -0.246 0.000 1.165 10 H CB 0.548 30.214 29.762 -0.160 0.000 1.433 10 H HN 0.448 nan 8.280 nan 0.000 0.544 11 N N -0.054 118.579 118.700 -0.111 0.000 2.167 11 N HA 0.060 4.773 4.740 -0.046 0.000 0.234 11 N C 0.844 176.506 175.510 0.252 0.000 1.312 11 N CA 0.021 53.082 53.050 0.020 0.000 0.861 11 N CB -0.044 38.480 38.487 0.060 0.000 1.217 11 N HN 0.026 nan 8.380 nan 0.000 0.504 12 G N 1.421 110.320 108.800 0.166 0.000 2.611 12 G HA2 0.275 4.207 3.960 -0.046 0.000 0.273 12 G HA3 0.275 4.207 3.960 -0.046 0.000 0.273 12 G C -1.448 173.111 174.900 -0.568 0.000 1.305 12 G CA -1.040 44.038 45.100 -0.037 0.000 1.010 12 G HN -0.075 nan 8.290 nan 0.000 0.509 13 P HA -0.153 nan 4.420 nan 0.000 0.218 13 P C 1.499 178.290 177.300 -0.848 0.000 1.152 13 P CA 1.237 63.259 63.100 -1.796 0.000 0.857 13 P CB 0.235 31.254 31.700 -1.135 0.000 0.787 14 E N -2.179 117.737 120.200 -0.474 0.000 2.478 14 E HA -0.118 4.204 4.350 -0.046 0.000 0.198 14 E C 1.486 177.967 176.600 -0.199 0.000 1.046 14 E CA 0.828 57.054 56.400 -0.289 0.000 0.870 14 E CB -0.574 28.943 29.700 -0.305 0.000 0.818 14 E HN 0.549 nan 8.360 nan 0.000 0.527 15 H N -1.961 117.076 119.070 -0.055 0.000 2.639 15 H HA 0.019 4.548 4.556 -0.045 0.000 0.267 15 H C 1.297 176.722 175.328 0.162 0.000 0.958 15 H CA -0.008 56.078 56.048 0.063 0.000 1.221 15 H CB 0.162 29.981 29.762 0.094 0.000 1.446 15 H HN 0.196 nan 8.280 nan 0.000 0.512 16 W N 2.021 123.414 121.300 0.155 0.000 2.325 16 W HA -0.188 4.445 4.660 -0.044 0.000 0.299 16 W C 2.490 179.096 176.519 0.144 0.000 1.215 16 W CA 1.542 58.981 57.345 0.156 0.000 1.244 16 W CB -1.406 28.077 29.460 0.038 0.000 1.140 16 W HN 0.575 nan 8.180 nan 0.000 0.523 17 H N -0.543 118.713 119.070 0.311 0.000 2.457 17 H HA -0.086 4.443 4.556 -0.046 0.000 0.297 17 H C 1.833 177.241 175.328 0.134 0.000 1.092 17 H CA 2.022 58.186 56.048 0.193 0.000 1.309 17 H CB -0.705 29.117 29.762 0.101 0.000 1.382 17 H HN 0.063 nan 8.280 nan 0.000 0.535 18 K N 0.067 120.154 120.400 -0.522 0.000 2.057 18 K HA -0.106 4.186 4.320 -0.046 0.000 0.206 18 K C 1.312 177.807 176.600 -0.176 0.000 1.050 18 K CA 1.564 57.653 56.287 -0.331 0.000 0.935 18 K CB 0.135 32.463 32.500 -0.286 0.000 0.715 18 K HN 0.484 nan 8.250 nan 0.000 0.439 19 D N -0.937 119.344 120.400 -0.198 0.000 2.366 19 D HA 0.034 4.646 4.640 -0.046 0.000 0.205 19 D C -0.398 175.384 176.300 -0.864 0.000 1.022 19 D CA 0.619 54.315 54.000 -0.508 0.000 0.868 19 D CB 0.528 40.963 40.800 -0.608 0.000 0.953 19 D HN 0.044 nan 8.370 nan 0.000 0.514 20 F N 0.018 119.962 119.950 -0.010 0.000 2.660 20 F HA 0.297 4.795 4.527 -0.048 0.000 0.352 20 F C -1.969 173.858 175.800 0.045 0.000 1.257 20 F CA -1.963 56.029 58.000 -0.015 0.000 1.200 20 F CB 1.811 40.761 39.000 -0.084 0.000 1.473 20 F HN -0.259 nan 8.300 nan 0.000 0.561 21 P HA -0.228 nan 4.420 nan 0.000 0.217 21 P C 1.962 179.347 177.300 0.142 0.000 1.148 21 P CA 1.155 64.338 63.100 0.138 0.000 0.834 21 P CB 0.323 32.069 31.700 0.077 0.000 0.783 22 I N -0.648 120.004 120.570 0.137 0.000 3.010 22 I HA -0.131 4.011 4.170 -0.046 0.000 0.271 22 I C 1.809 177.999 176.117 0.121 0.000 1.293 22 I CA 0.389 61.755 61.300 0.110 0.000 1.452 22 I CB -1.002 37.055 38.000 0.094 0.000 1.082 22 I HN -0.157 nan 8.210 nan 0.000 0.484 23 A N -0.118 122.804 122.820 0.169 0.000 2.076 23 A HA -0.180 4.112 4.320 -0.046 0.000 0.220 23 A C 2.022 179.678 177.584 0.119 0.000 1.160 23 A CA 1.401 53.545 52.037 0.178 0.000 0.653 23 A CB -0.450 18.719 19.000 0.280 0.000 0.801 23 A HN 0.506 nan 8.150 nan 0.000 0.455 24 K N -0.090 120.368 120.400 0.096 0.000 2.576 24 K HA 0.252 4.544 4.320 -0.046 0.000 0.209 24 K C 0.905 177.531 176.600 0.043 0.000 1.049 24 K CA 0.062 56.374 56.287 0.042 0.000 1.140 24 K CB 0.616 33.119 32.500 0.006 0.000 0.871 24 K HN 0.381 nan 8.250 nan 0.000 0.479 25 G N 0.890 109.726 108.800 0.061 0.000 2.570 25 G HA2 -0.046 3.886 3.960 -0.046 0.000 0.276 25 G HA3 -0.046 3.886 3.960 -0.046 0.000 0.276 25 G C 0.547 175.478 174.900 0.052 0.000 1.346 25 G CA -0.302 44.832 45.100 0.057 0.000 1.034 25 G HN 0.108 nan 8.290 nan 0.000 0.512 26 E N -0.564 119.668 120.200 0.054 0.000 2.442 26 E HA -0.001 4.321 4.350 -0.046 0.000 0.195 26 E C 1.207 177.852 176.600 0.076 0.000 1.030 26 E CA 0.305 56.738 56.400 0.054 0.000 0.869 26 E CB 0.309 30.038 29.700 0.048 0.000 0.857 26 E HN 0.639 nan 8.360 nan 0.000 0.505 27 R N 0.465 121.023 120.500 0.097 0.000 2.638 27 R HA 0.280 4.592 4.340 -0.046 0.000 0.269 27 R C -0.129 176.274 176.300 0.171 0.000 1.393 27 R CA -0.412 55.774 56.100 0.143 0.000 1.531 27 R CB 0.352 30.741 30.300 0.148 0.000 1.327 27 R HN -0.231 nan 8.270 nan 0.000 0.709 28 Q N 0.906 120.789 119.800 0.139 0.000 2.260 28 Q HA 0.414 4.726 4.340 -0.046 0.000 0.242 28 Q C -0.421 175.670 176.000 0.152 0.000 0.932 28 Q CA -0.135 55.751 55.803 0.137 0.000 0.891 28 Q CB 2.129 30.922 28.738 0.092 0.000 1.222 28 Q HN 0.357 nan 8.270 nan 0.000 0.453 29 S N 1.942 117.727 115.700 0.141 0.000 2.599 29 S HA 0.655 5.098 4.470 -0.046 0.000 0.294 29 S C -2.341 172.223 174.600 -0.060 0.000 1.094 29 S CA -1.115 57.102 58.200 0.028 0.000 0.931 29 S CB 2.110 65.324 63.200 0.023 0.000 1.093 29 S HN 0.455 nan 8.310 nan 0.000 0.488 30 P HA 0.514 nan 4.420 nan 0.000 0.293 30 P C -0.998 176.103 177.300 -0.332 0.000 1.304 30 P CA -0.412 62.306 63.100 -0.637 0.000 0.767 30 P CB 0.560 31.688 31.700 -0.954 0.000 1.247 31 V N -4.602 115.113 119.914 -0.332 0.000 3.159 31 V HA 0.547 4.639 4.120 -0.046 0.000 0.308 31 V C -0.870 175.151 176.094 -0.122 0.000 1.190 31 V CA -1.087 61.086 62.300 -0.213 0.000 1.037 31 V CB 1.433 33.037 31.823 -0.366 0.000 1.060 31 V HN 0.440 nan 8.190 nan 0.000 0.437 32 D N 0.903 121.232 120.400 -0.119 0.000 2.304 32 D HA 0.443 5.055 4.640 -0.046 0.000 0.250 32 D C -0.403 175.806 176.300 -0.152 0.000 1.107 32 D CA -0.113 53.831 54.000 -0.093 0.000 0.885 32 D CB 1.028 41.777 40.800 -0.084 0.000 1.192 32 D HN 0.653 nan 8.370 nan 0.000 0.436 33 I N 3.341 123.803 120.570 -0.180 0.000 2.307 33 I HA 0.109 4.251 4.170 -0.046 0.000 0.287 33 I C -0.031 175.881 176.117 -0.342 0.000 1.054 33 I CA -0.598 60.498 61.300 -0.340 0.000 1.218 33 I CB 0.929 38.591 38.000 -0.563 0.000 1.398 33 I HN 0.347 nan 8.210 nan 0.000 0.475 34 D N 5.370 125.627 120.400 -0.239 0.000 2.374 34 D HA 0.002 4.614 4.640 -0.046 0.000 0.240 34 D C 1.531 177.732 176.300 -0.165 0.000 1.229 34 D CA -0.108 53.808 54.000 -0.141 0.000 0.895 34 D CB 1.107 41.868 40.800 -0.066 0.000 1.046 34 D HN 0.656 nan 8.370 nan 0.000 0.498 35 T N 1.324 115.757 114.554 -0.202 0.000 2.849 35 T HA -0.227 4.095 4.350 -0.046 0.000 0.270 35 T C 1.402 176.023 174.700 -0.132 0.000 1.066 35 T CA 1.312 63.318 62.100 -0.157 0.000 1.130 35 T CB -0.413 68.392 68.868 -0.106 0.000 0.864 35 T HN 0.497 nan 8.240 nan 0.000 0.481 36 H N 0.335 119.422 119.070 0.029 0.000 2.482 36 H HA 0.195 4.723 4.556 -0.046 0.000 0.286 36 H C 2.324 177.664 175.328 0.019 0.000 1.017 36 H CA 1.434 57.502 56.048 0.035 0.000 1.322 36 H CB 0.046 29.820 29.762 0.021 0.000 1.426 36 H HN 0.359 nan 8.280 nan 0.000 0.546 37 T N -0.086 114.523 114.554 0.091 0.000 3.054 37 T HA 0.220 4.543 4.350 -0.046 0.000 0.259 37 T C 1.095 175.813 174.700 0.029 0.000 1.092 37 T CA 0.419 62.548 62.100 0.047 0.000 1.121 37 T CB -0.086 68.791 68.868 0.016 0.000 0.912 37 T HN 0.357 nan 8.240 nan 0.000 0.489 38 A N 2.091 124.922 122.820 0.019 0.000 2.477 38 A HA 0.390 4.682 4.320 -0.046 0.000 0.246 38 A C 0.279 177.895 177.584 0.054 0.000 1.078 38 A CA -0.020 52.046 52.037 0.049 0.000 0.770 38 A CB 0.089 19.151 19.000 0.102 0.000 1.011 38 A HN 0.324 nan 8.150 nan 0.000 0.494 39 K N 2.529 122.956 120.400 0.045 0.000 2.244 39 K HA 0.341 4.633 4.320 -0.046 0.000 0.260 39 K C -0.845 175.758 176.600 0.006 0.000 0.951 39 K CA -0.599 55.705 56.287 0.028 0.000 0.826 39 K CB 0.873 33.384 32.500 0.018 0.000 1.108 39 K HN 0.728 nan 8.250 nan 0.000 0.433 40 Y N 3.101 123.325 120.300 -0.127 0.000 2.620 40 Y HA -0.036 4.486 4.550 -0.047 0.000 0.330 40 Y C -0.365 175.474 175.900 -0.102 0.000 1.186 40 Y CA 0.247 58.240 58.100 -0.178 0.000 1.467 40 Y CB 0.667 39.026 38.460 -0.170 0.000 1.262 40 Y HN 0.582 nan 8.280 nan 0.000 0.550 41 D N 8.823 128.777 120.400 -0.743 0.000 2.440 41 D HA 0.235 4.847 4.640 -0.046 0.000 0.239 41 D C -2.042 173.732 176.300 -0.877 0.000 1.084 41 D CA -2.568 51.054 54.000 -0.631 0.000 0.843 41 D CB 1.804 42.447 40.800 -0.262 0.000 1.097 41 D HN 0.380 nan 8.370 nan 0.000 0.531 42 P HA -0.068 nan 4.420 nan 0.000 0.233 42 P C 1.012 178.191 177.300 -0.202 0.000 1.167 42 P CA 0.372 63.197 63.100 -0.458 0.000 0.770 42 P CB 0.291 31.845 31.700 -0.243 0.000 0.837 43 S N -0.693 114.898 115.700 -0.182 0.000 2.561 43 S HA 0.017 4.459 4.470 -0.046 0.000 0.225 43 S C 0.880 175.445 174.600 -0.059 0.000 0.977 43 S CA -0.194 57.951 58.200 -0.091 0.000 0.926 43 S CB -1.115 62.042 63.200 -0.072 0.000 0.769 43 S HN 0.044 nan 8.310 nan 0.000 0.533 44 L N 2.280 123.459 121.223 -0.073 0.000 2.331 44 L HA 0.361 4.673 4.340 -0.046 0.000 0.278 44 L C 0.398 177.282 176.870 0.023 0.000 1.106 44 L CA -0.395 54.445 54.840 0.000 0.000 0.824 44 L CB 0.786 42.865 42.059 0.032 0.000 1.142 44 L HN 0.126 nan 8.230 nan 0.000 0.443 45 K N 3.549 123.970 120.400 0.035 0.000 2.090 45 K HA 0.393 4.685 4.320 -0.046 0.000 0.250 45 K C -2.317 174.316 176.600 0.055 0.000 1.004 45 K CA -1.770 54.534 56.287 0.029 0.000 0.919 45 K CB 0.376 32.882 32.500 0.009 0.000 1.045 45 K HN 0.260 nan 8.250 nan 0.000 0.471 46 P HA -0.081 nan 4.420 nan 0.000 0.265 46 P C -0.868 176.452 177.300 0.034 0.000 1.187 46 P CA -0.168 62.960 63.100 0.047 0.000 0.766 46 P CB 0.343 32.053 31.700 0.017 0.000 0.820 47 L N 3.118 124.379 121.223 0.063 0.000 2.349 47 L HA 0.395 4.707 4.340 -0.046 0.000 0.275 47 L C 0.094 176.916 176.870 -0.081 0.000 1.115 47 L CA 0.466 55.287 54.840 -0.031 0.000 0.820 47 L CB 0.653 42.694 42.059 -0.031 0.000 1.135 47 L HN 0.227 nan 8.230 nan 0.000 0.445 48 S N 4.334 119.955 115.700 -0.132 0.000 2.640 48 S HA 0.634 5.076 4.470 -0.046 0.000 0.320 48 S C -1.116 173.358 174.600 -0.210 0.000 1.097 48 S CA -0.643 57.473 58.200 -0.140 0.000 1.092 48 S CB 0.728 63.866 63.200 -0.103 0.000 0.988 48 S HN 0.421 nan 8.310 nan 0.000 0.470 49 V N 5.191 124.949 119.914 -0.260 0.000 2.313 49 V HA 0.447 4.540 4.120 -0.046 0.000 0.278 49 V C -0.203 175.656 176.094 -0.393 0.000 1.017 49 V CA -0.573 61.463 62.300 -0.440 0.000 0.823 49 V CB 1.229 32.714 31.823 -0.564 0.000 1.010 49 V HN 0.871 nan 8.190 nan 0.000 0.443 50 S N 4.767 120.304 115.700 -0.272 0.000 2.505 50 S HA 0.456 4.898 4.470 -0.046 0.000 0.280 50 S C 0.112 174.772 174.600 0.100 0.000 1.197 50 S CA -0.438 57.706 58.200 -0.095 0.000 1.138 50 S CB 0.085 63.263 63.200 -0.038 0.000 1.010 50 S HN 0.740 nan 8.310 nan 0.000 0.480 51 Y N 1.224 121.510 120.300 -0.025 0.000 2.555 51 Y HA 0.022 4.546 4.550 -0.044 0.000 0.259 51 Y C 1.853 177.752 175.900 -0.003 0.000 1.179 51 Y CA -0.685 57.404 58.100 -0.019 0.000 1.230 51 Y CB 0.331 38.777 38.460 -0.024 0.000 1.146 51 Y HN 0.587 nan 8.280 nan 0.000 0.526 52 D N 0.084 120.566 120.400 0.136 0.000 2.149 52 D HA -0.210 4.402 4.640 -0.046 0.000 0.198 52 D C 1.093 177.436 176.300 0.073 0.000 0.990 52 D CA 1.238 55.285 54.000 0.078 0.000 0.839 52 D CB -0.091 40.734 40.800 0.042 0.000 0.948 52 D HN 0.313 nan 8.370 nan 0.000 0.460 53 Q N 0.319 120.168 119.800 0.080 0.000 2.220 53 Q HA 0.361 4.673 4.340 -0.046 0.000 0.205 53 Q C 0.226 176.282 176.000 0.093 0.000 0.865 53 Q CA -0.187 55.659 55.803 0.071 0.000 0.960 53 Q CB 0.654 29.425 28.738 0.057 0.000 1.097 53 Q HN 0.344 nan 8.270 nan 0.000 0.493 54 A N 1.415 124.303 122.820 0.112 0.000 2.546 54 A HA 0.233 4.526 4.320 -0.046 0.000 0.243 54 A C 0.048 177.778 177.584 0.244 0.000 1.063 54 A CA 0.462 52.593 52.037 0.157 0.000 0.757 54 A CB 0.112 19.163 19.000 0.085 0.000 0.991 54 A HN 0.129 nan 8.150 nan 0.000 0.503 55 T N 2.563 117.309 114.554 0.320 0.000 2.912 55 T HA 0.460 4.782 4.350 -0.046 0.000 0.326 55 T C 0.227 175.018 174.700 0.151 0.000 1.080 55 T CA -0.141 62.081 62.100 0.203 0.000 1.000 55 T CB 0.573 69.515 68.868 0.124 0.000 1.008 55 T HN 0.906 nan 8.240 nan 0.000 0.473 56 S N 2.988 118.623 115.700 -0.108 0.000 2.592 56 S HA 0.529 4.971 4.470 -0.046 0.000 0.271 56 S C 0.796 175.246 174.600 -0.249 0.000 1.326 56 S CA -0.836 57.005 58.200 -0.598 0.000 1.024 56 S CB 0.949 63.782 63.200 -0.611 0.000 0.921 56 S HN 0.584 nan 8.310 nan 0.000 0.527 57 L N 0.462 121.547 121.223 -0.230 0.000 2.586 57 L HA 0.414 4.727 4.340 -0.046 0.000 0.204 57 L C 0.955 177.800 176.870 -0.043 0.000 1.053 57 L CA -0.064 54.722 54.840 -0.091 0.000 0.856 57 L CB 0.069 42.096 42.059 -0.053 0.000 1.192 57 L HN 0.917 nan 8.230 nan 0.000 0.484 58 R N -0.708 119.764 120.500 -0.047 0.000 2.752 58 R HA 0.534 4.846 4.340 -0.046 0.000 0.277 58 R C -1.631 174.632 176.300 -0.062 0.000 1.024 58 R CA -0.758 55.348 56.100 0.009 0.000 0.866 58 R CB 1.654 31.942 30.300 -0.019 0.000 1.278 58 R HN -0.065 nan 8.270 nan 0.000 0.473 59 I N 1.391 121.888 120.570 -0.122 0.000 2.509 59 I HA 0.580 4.722 4.170 -0.046 0.000 0.293 59 I C -1.689 174.337 176.117 -0.153 0.000 1.020 59 I CA -1.460 59.691 61.300 -0.248 0.000 1.088 59 I CB 1.992 39.641 38.000 -0.584 0.000 1.267 59 I HN 0.661 nan 8.210 nan 0.000 0.430 60 L N 7.830 128.999 121.223 -0.089 0.000 2.431 60 L HA 0.538 4.850 4.340 -0.046 0.000 0.266 60 L C -1.367 175.513 176.870 0.017 0.000 0.978 60 L CA -0.310 54.503 54.840 -0.045 0.000 0.822 60 L CB 1.808 43.844 42.059 -0.038 0.000 1.310 60 L HN 0.595 nan 8.230 nan 0.000 0.409 61 N N 2.641 121.345 118.700 0.006 0.000 2.439 61 N HA 0.171 4.883 4.740 -0.046 0.000 0.249 61 N C -0.303 175.215 175.510 0.014 0.000 1.003 61 N CA -0.223 52.856 53.050 0.047 0.000 0.942 61 N CB 0.758 39.255 38.487 0.016 0.000 1.115 61 N HN 0.813 nan 8.380 nan 0.000 0.505 62 N N 2.874 121.588 118.700 0.023 0.000 2.268 62 N HA 0.161 4.873 4.740 -0.046 0.000 0.204 62 N C 1.028 176.439 175.510 -0.165 0.000 1.124 62 N CA 0.245 53.279 53.050 -0.026 0.000 0.838 62 N CB 0.135 38.642 38.487 0.035 0.000 0.994 62 N HN 0.628 nan 8.380 nan 0.000 0.489 63 G N -0.427 108.293 108.800 -0.132 0.000 2.176 63 G HA2 -0.315 3.617 3.960 -0.046 0.000 0.253 63 G HA3 -0.315 3.617 3.960 -0.046 0.000 0.253 63 G C 0.603 175.314 174.900 -0.314 0.000 0.979 63 G CA 0.658 45.611 45.100 -0.246 0.000 0.641 63 G HN 0.555 nan 8.290 nan 0.000 0.530 64 H N -0.821 118.342 119.070 0.154 0.000 2.824 64 H HA 0.646 5.209 4.556 0.012 0.000 0.238 64 H C 1.267 176.735 175.328 0.234 0.000 0.931 64 H CA 1.359 57.554 56.048 0.244 0.000 1.090 64 H CB 0.839 30.690 29.762 0.149 0.000 1.433 64 H HN 1.155 nan 8.280 nan 0.000 0.437 65 A N 0.746 123.696 122.820 0.217 0.000 2.483 65 A HA 0.478 4.770 4.320 -0.046 0.000 0.306 65 A C -1.862 175.824 177.584 0.169 0.000 1.137 65 A CA -0.668 51.434 52.037 0.108 0.000 0.626 65 A CB 0.339 19.305 19.000 -0.057 0.000 1.352 65 A HN 0.096 nan 8.150 nan 0.000 0.508 66 F N 0.120 120.171 119.950 0.168 0.000 2.507 66 F HA 0.754 5.240 4.527 -0.068 0.000 0.325 66 F C -0.588 175.230 175.800 0.030 0.000 1.116 66 F CA -0.985 57.033 58.000 0.031 0.000 0.930 66 F CB 1.136 40.089 39.000 -0.078 0.000 1.146 66 F HN 0.471 nan 8.300 nan 0.000 0.447 67 N N 2.312 121.081 118.700 0.114 0.000 2.408 67 N HA 0.531 5.243 4.740 -0.046 0.000 0.280 67 N C -1.554 173.888 175.510 -0.113 0.000 1.002 67 N CA -0.953 52.095 53.050 -0.003 0.000 0.907 67 N CB 2.465 40.939 38.487 -0.021 0.000 1.161 67 N HN 0.454 nan 8.380 nan 0.000 0.488 68 V N 2.688 122.390 119.914 -0.354 0.000 2.348 68 V HA 0.147 4.239 4.120 -0.046 0.000 0.270 68 V C -0.025 175.865 176.094 -0.339 0.000 1.037 68 V CA -0.391 61.597 62.300 -0.518 0.000 0.872 68 V CB 0.584 31.745 31.823 -1.103 0.000 1.002 68 V HN 0.660 nan 8.190 nan 0.000 0.464 69 E N 4.324 124.388 120.200 -0.227 0.000 2.277 69 E HA 0.619 4.941 4.350 -0.046 0.000 0.274 69 E C -1.261 175.225 176.600 -0.189 0.000 1.022 69 E CA -0.368 55.988 56.400 -0.073 0.000 0.853 69 E CB 1.576 31.245 29.700 -0.053 0.000 1.086 69 E HN 0.478 nan 8.360 nan 0.000 0.397 70 F N 0.397 120.349 119.950 0.004 0.000 2.579 70 F HA 0.193 4.692 4.527 -0.046 0.000 0.324 70 F C 0.257 176.088 175.800 0.052 0.000 1.058 70 F CA -1.074 56.947 58.000 0.036 0.000 0.944 70 F CB 1.247 40.266 39.000 0.031 0.000 1.245 70 F HN 0.290 nan 8.300 nan 0.000 0.477 71 D N 1.605 122.149 120.400 0.241 0.000 2.336 71 D HA 0.093 4.705 4.640 -0.046 0.000 0.249 71 D C -0.224 176.200 176.300 0.207 0.000 1.213 71 D CA -0.067 54.036 54.000 0.172 0.000 0.870 71 D CB 0.570 41.442 40.800 0.120 0.000 1.076 71 D HN 0.576 nan 8.370 nan 0.000 0.483 72 D N 0.963 121.504 120.400 0.233 0.000 2.559 72 D HA -0.051 4.561 4.640 -0.046 0.000 0.234 72 D C 0.953 177.431 176.300 0.297 0.000 1.226 72 D CA -0.259 53.912 54.000 0.285 0.000 0.830 72 D CB -0.192 40.896 40.800 0.479 0.000 1.028 72 D HN 0.166 nan 8.370 nan 0.000 0.492 73 S N -1.397 114.423 115.700 0.200 0.000 2.562 73 S HA 0.038 4.480 4.470 -0.046 0.000 0.221 73 S C 0.770 175.453 174.600 0.138 0.000 0.975 73 S CA 0.003 58.304 58.200 0.168 0.000 0.918 73 S CB -0.013 63.255 63.200 0.113 0.000 0.772 73 S HN 0.269 nan 8.310 nan 0.000 0.531 74 Q N 0.346 120.218 119.800 0.119 0.000 2.484 74 Q HA 0.353 4.665 4.340 -0.046 0.000 0.285 74 Q C -1.704 174.328 176.000 0.053 0.000 1.097 74 Q CA -0.864 54.986 55.803 0.079 0.000 0.802 74 Q CB 1.451 30.228 28.738 0.064 0.000 1.444 74 Q HN 0.094 nan 8.270 nan 0.000 0.429 75 D N 2.005 122.420 120.400 0.026 0.000 2.498 75 D HA 0.106 4.718 4.640 -0.046 0.000 0.229 75 D C -1.084 175.221 176.300 0.008 0.000 1.188 75 D CA 0.549 54.546 54.000 -0.005 0.000 1.028 75 D CB -0.114 40.678 40.800 -0.013 0.000 1.087 75 D HN 0.254 nan 8.370 nan 0.000 0.510 76 K N 0.706 121.115 120.400 0.014 0.000 2.509 76 K HA 0.679 4.971 4.320 -0.046 0.000 0.266 76 K C -0.766 175.856 176.600 0.036 0.000 0.987 76 K CA -1.203 55.106 56.287 0.037 0.000 0.868 76 K CB 1.910 34.445 32.500 0.059 0.000 1.421 76 K HN 0.108 nan 8.250 nan 0.000 0.444 77 A N 0.347 123.213 122.820 0.076 0.000 1.786 77 A HA -0.085 4.207 4.320 -0.046 0.000 0.237 77 A C -0.220 177.457 177.584 0.155 0.000 1.309 77 A CA 0.647 52.763 52.037 0.132 0.000 0.713 77 A CB -1.909 17.030 19.000 -0.101 0.000 1.194 77 A HN 0.699 nan 8.150 nan 0.000 0.252 78 V N 0.460 120.478 119.914 0.175 0.000 2.914 78 V HA 0.943 5.035 4.120 -0.046 0.000 0.314 78 V C -0.279 175.840 176.094 0.041 0.000 1.084 78 V CA -1.014 61.344 62.300 0.098 0.000 0.963 78 V CB 2.027 33.848 31.823 -0.003 0.000 1.025 78 V HN 1.629 nan 8.190 nan 0.000 0.432 79 L N 3.790 124.989 121.223 -0.041 0.000 2.346 79 L HA 0.932 5.245 4.340 -0.046 0.000 0.276 79 L C -0.362 176.405 176.870 -0.172 0.000 1.006 79 L CA 0.008 54.704 54.840 -0.240 0.000 0.817 79 L CB 1.475 43.159 42.059 -0.626 0.000 1.272 79 L HN 1.133 nan 8.230 nan 0.000 0.421 80 K N 2.978 123.270 120.400 -0.181 0.000 2.614 80 K HA 0.883 5.175 4.320 -0.046 0.000 0.293 80 K C -0.268 176.251 176.600 -0.135 0.000 1.045 80 K CA -0.555 55.662 56.287 -0.117 0.000 0.880 80 K CB 0.716 33.183 32.500 -0.054 0.000 1.552 80 K HN 1.139 nan 8.250 nan 0.000 0.404 81 G N -0.546 108.199 108.800 -0.092 0.000 2.681 81 G HA2 0.216 4.148 3.960 -0.046 0.000 0.220 81 G HA3 0.216 4.148 3.960 -0.046 0.000 0.220 81 G C 0.588 175.433 174.900 -0.092 0.000 1.353 81 G CA 0.443 45.500 45.100 -0.072 0.000 0.872 81 G HN 1.954 nan 8.290 nan 0.000 0.557 82 G N -0.819 107.964 108.800 -0.027 0.000 2.583 82 G HA2 -0.051 3.881 3.960 -0.046 0.000 0.292 82 G HA3 -0.051 3.881 3.960 -0.046 0.000 0.292 82 G C -0.318 174.587 174.900 0.007 0.000 1.203 82 G CA 1.650 46.767 45.100 0.027 0.000 0.987 82 G HN 1.592 nan 8.290 nan 0.000 0.554 83 P HA 0.225 nan 4.420 nan 0.000 0.251 83 P C 0.815 178.074 177.300 -0.068 0.000 1.223 83 P CA 0.323 63.407 63.100 -0.026 0.000 0.796 83 P CB 0.047 31.739 31.700 -0.013 0.000 1.068 84 L N 0.781 121.928 121.223 -0.127 0.000 2.397 84 L HA 0.297 4.609 4.340 -0.046 0.000 0.271 84 L C 0.331 177.205 176.870 0.007 0.000 1.148 84 L CA -0.107 54.668 54.840 -0.107 0.000 0.825 84 L CB 0.172 42.073 42.059 -0.265 0.000 1.117 84 L HN -0.231 nan 8.230 nan 0.000 0.456 85 D N 2.471 122.926 120.400 0.091 0.000 2.303 85 D HA 0.548 5.160 4.640 -0.046 0.000 0.236 85 D C 0.485 176.832 176.300 0.078 0.000 1.068 85 D CA 0.488 54.524 54.000 0.060 0.000 0.830 85 D CB 1.879 42.702 40.800 0.038 0.000 1.109 85 D HN 0.773 nan 8.370 nan 0.000 0.496 86 G N 2.227 111.039 108.800 0.021 0.000 2.615 86 G HA2 -0.165 3.767 3.960 -0.046 0.000 0.218 86 G HA3 -0.165 3.767 3.960 -0.046 0.000 0.218 86 G C -0.519 174.387 174.900 0.009 0.000 1.339 86 G CA -0.719 44.362 45.100 -0.031 0.000 0.884 86 G HN 0.467 nan 8.290 nan 0.000 0.559 87 T N 0.634 115.137 114.554 -0.085 0.000 2.823 87 T HA 0.635 4.957 4.350 -0.046 0.000 0.279 87 T C -0.926 173.670 174.700 -0.174 0.000 0.998 87 T CA -0.023 62.038 62.100 -0.066 0.000 0.994 87 T CB 1.290 70.089 68.868 -0.115 0.000 0.960 87 T HN 0.493 nan 8.240 nan 0.000 0.448 88 Y N 1.371 121.546 120.300 -0.208 0.000 2.364 88 Y HA 0.538 5.059 4.550 -0.048 0.000 0.340 88 Y C 0.606 176.361 175.900 -0.241 0.000 0.975 88 Y CA -1.118 56.844 58.100 -0.229 0.000 1.089 88 Y CB 1.641 40.000 38.460 -0.167 0.000 1.192 88 Y HN 0.359 nan 8.280 nan 0.000 0.454 89 R N 3.146 123.413 120.500 -0.389 0.000 2.346 89 R HA 0.415 4.727 4.340 -0.046 0.000 0.311 89 R C -1.240 174.922 176.300 -0.230 0.000 0.983 89 R CA -1.048 54.805 56.100 -0.412 0.000 0.880 89 R CB 0.884 30.666 30.300 -0.863 0.000 1.100 89 R HN 0.693 nan 8.270 nan 0.000 0.453 90 L N 5.631 126.790 121.223 -0.106 0.000 2.462 90 L HA 0.101 4.413 4.340 -0.046 0.000 0.272 90 L C 0.372 177.156 176.870 -0.143 0.000 1.166 90 L CA 0.907 55.530 54.840 -0.362 0.000 0.880 90 L CB 0.674 42.376 42.059 -0.595 0.000 1.142 90 L HN 0.870 nan 8.230 nan 0.000 0.473 91 I N 2.474 123.036 120.570 -0.014 0.000 4.244 91 I HA 0.199 4.342 4.170 -0.046 0.000 0.318 91 I C -0.407 175.828 176.117 0.197 0.000 1.282 91 I CA 0.042 61.465 61.300 0.206 0.000 1.276 91 I CB 0.242 38.464 38.000 0.369 0.000 1.183 91 I HN 0.906 nan 8.210 nan 0.000 0.431 92 Q N 0.494 120.368 119.800 0.123 0.000 2.776 92 Q HA 0.359 4.671 4.340 -0.046 0.000 0.289 92 Q C -1.390 174.735 176.000 0.209 0.000 0.912 92 Q CA -0.829 55.104 55.803 0.216 0.000 0.789 92 Q CB 1.164 29.970 28.738 0.113 0.000 1.498 92 Q HN 0.130 nan 8.270 nan 0.000 0.408 93 F N -0.965 119.105 119.950 0.200 0.000 2.613 93 F HA 0.931 5.434 4.527 -0.039 0.000 0.310 93 F C -1.090 174.716 175.800 0.011 0.000 1.085 93 F CA -0.511 57.504 58.000 0.025 0.000 0.945 93 F CB 1.898 40.877 39.000 -0.036 0.000 1.298 93 F HN 0.917 nan 8.300 nan 0.000 0.455 94 H N -0.386 118.767 119.070 0.138 0.000 2.918 94 H HA 0.657 5.189 4.556 -0.040 0.000 0.303 94 H C -2.236 172.909 175.328 -0.305 0.000 1.380 94 H CA -1.104 54.870 56.048 -0.123 0.000 1.134 94 H CB 1.713 31.401 29.762 -0.123 0.000 1.842 94 H HN 0.649 nan 8.280 nan 0.000 0.533 95 F N -0.456 119.432 119.950 -0.102 0.000 2.640 95 F HA 0.518 5.013 4.527 -0.054 0.000 0.324 95 F C 0.047 175.861 175.800 0.024 0.000 1.077 95 F CA -0.692 57.348 58.000 0.066 0.000 0.965 95 F CB 1.799 40.998 39.000 0.332 0.000 1.351 95 F HN 0.416 nan 8.300 nan 0.000 0.487 96 H N -0.039 119.362 119.070 0.552 0.000 2.667 96 H HA 0.349 4.881 4.556 -0.041 0.000 0.353 96 H C -1.573 174.067 175.328 0.519 0.000 1.072 96 H CA -0.890 55.352 56.048 0.324 0.000 1.214 96 H CB 2.091 32.002 29.762 0.248 0.000 1.600 96 H HN 0.809 nan 8.280 nan 0.000 0.527 97 W N 1.791 123.333 121.300 0.402 0.000 3.042 97 W HA 0.698 5.319 4.660 -0.064 0.000 0.342 97 W C -0.741 175.985 176.519 0.346 0.000 1.240 97 W CA -1.327 56.214 57.345 0.327 0.000 1.166 97 W CB 0.503 30.168 29.460 0.341 0.000 1.469 97 W HN 0.674 nan 8.180 nan 0.000 0.579 98 G N -0.213 108.865 108.800 0.464 0.000 2.601 98 G HA2 0.418 4.350 3.960 -0.046 0.000 0.317 98 G HA3 0.418 4.350 3.960 -0.046 0.000 0.317 98 G C 0.274 175.405 174.900 0.385 0.000 1.246 98 G CA -0.408 44.930 45.100 0.397 0.000 1.012 98 G HN 0.936 nan 8.290 nan 0.000 0.494 99 S N -1.496 114.386 115.700 0.304 0.000 2.496 99 S HA 0.278 4.720 4.470 -0.046 0.000 0.224 99 S C 0.655 175.365 174.600 0.183 0.000 0.996 99 S CA 0.102 58.444 58.200 0.236 0.000 0.927 99 S CB -0.312 63.005 63.200 0.194 0.000 0.774 99 S HN 0.311 nan 8.310 nan 0.000 0.524 100 L N 0.523 121.849 121.223 0.171 0.000 2.376 100 L HA 0.487 4.799 4.340 -0.046 0.000 0.258 100 L C -0.088 176.838 176.870 0.093 0.000 1.013 100 L CA -0.933 53.974 54.840 0.112 0.000 0.822 100 L CB 1.576 43.690 42.059 0.092 0.000 1.388 100 L HN -0.191 nan 8.230 nan 0.000 0.413 101 D N 1.242 121.676 120.400 0.057 0.000 2.218 101 D HA -0.096 4.516 4.640 -0.046 0.000 0.204 101 D C 1.781 178.087 176.300 0.010 0.000 0.976 101 D CA 1.397 55.419 54.000 0.035 0.000 0.853 101 D CB 0.065 40.874 40.800 0.015 0.000 0.939 101 D HN 0.818 nan 8.370 nan 0.000 0.481 102 G N -0.129 108.672 108.800 0.001 0.000 2.776 102 G HA2 -0.058 3.874 3.960 -0.046 0.000 0.209 102 G HA3 -0.058 3.874 3.960 -0.046 0.000 0.209 102 G C 0.476 175.334 174.900 -0.071 0.000 1.145 102 G CA 0.155 45.233 45.100 -0.037 0.000 0.791 102 G HN 0.390 nan 8.290 nan 0.000 0.530 103 Q N -3.643 116.119 119.800 -0.063 0.000 2.590 103 Q HA 0.599 4.911 4.340 -0.046 0.000 0.295 103 Q C 0.099 175.966 176.000 -0.223 0.000 0.973 103 Q CA -0.513 55.168 55.803 -0.204 0.000 0.768 103 Q CB 1.436 30.104 28.738 -0.116 0.000 1.479 103 Q HN 0.375 nan 8.270 nan 0.000 0.419 104 G N 0.503 108.914 108.800 -0.649 0.000 3.345 104 G HA2 -0.163 3.769 3.960 -0.046 0.000 0.199 104 G HA3 -0.163 3.769 3.960 -0.046 0.000 0.199 104 G C 0.071 174.790 174.900 -0.302 0.000 1.057 104 G CA 0.076 44.932 45.100 -0.407 0.000 0.865 104 G HN 1.141 nan 8.290 nan 0.000 0.449 105 S N 0.552 116.145 115.700 -0.178 0.000 2.593 105 S HA 0.581 5.023 4.470 -0.046 0.000 0.269 105 S C 0.844 175.456 174.600 0.020 0.000 1.334 105 S CA 0.648 58.917 58.200 0.116 0.000 1.015 105 S CB 2.026 65.453 63.200 0.377 0.000 0.912 105 S HN 0.382 nan 8.310 nan 0.000 0.541 106 E N 0.711 121.024 120.200 0.189 0.000 2.079 106 E HA 0.037 4.359 4.350 -0.046 0.000 0.191 106 E C -0.076 176.547 176.600 0.039 0.000 0.961 106 E CA 0.487 56.958 56.400 0.118 0.000 0.823 106 E CB -0.175 29.535 29.700 0.016 0.000 0.789 106 E HN 0.773 nan 8.360 nan 0.000 0.459 107 H N 0.630 119.818 119.070 0.197 0.000 2.615 107 H HA 0.147 4.675 4.556 -0.047 0.000 0.363 107 H C 0.035 175.537 175.328 0.290 0.000 1.148 107 H CA 0.428 56.598 56.048 0.202 0.000 1.401 107 H CB 0.990 30.896 29.762 0.240 0.000 1.461 107 H HN 0.023 nan 8.280 nan 0.000 0.588 108 T N -1.078 113.618 114.554 0.236 0.000 2.916 108 T HA 0.595 4.917 4.350 -0.046 0.000 0.292 108 T C -0.890 173.804 174.700 -0.010 0.000 1.055 108 T CA -1.030 61.106 62.100 0.060 0.000 1.009 108 T CB 1.242 70.093 68.868 -0.027 0.000 1.118 108 T HN 0.268 nan 8.240 nan 0.000 0.497 109 V N 2.341 122.192 119.914 -0.105 0.000 2.326 109 V HA 0.367 4.459 4.120 -0.046 0.000 0.281 109 V C -0.478 175.538 176.094 -0.130 0.000 1.015 109 V CA -0.613 61.594 62.300 -0.154 0.000 0.823 109 V CB 0.544 32.313 31.823 -0.090 0.000 1.009 109 V HN 1.107 nan 8.190 nan 0.000 0.436 110 D N 4.639 124.962 120.400 -0.129 0.000 2.723 110 D HA -0.170 4.442 4.640 -0.046 0.000 0.236 110 D C 1.061 177.318 176.300 -0.072 0.000 1.138 110 D CA 0.944 54.900 54.000 -0.073 0.000 0.676 110 D CB -0.472 40.309 40.800 -0.032 0.000 1.069 110 D HN 0.810 nan 8.370 nan 0.000 0.430 111 K N -2.695 117.656 120.400 -0.082 0.000 3.547 111 K HA -0.259 4.033 4.320 -0.046 0.000 0.309 111 K C 0.570 177.105 176.600 -0.109 0.000 1.324 111 K CA 1.364 57.605 56.287 -0.077 0.000 0.988 111 K CB -1.338 31.127 32.500 -0.057 0.000 1.261 111 K HN 0.593 nan 8.250 nan 0.000 0.444 112 K N 2.467 122.778 120.400 -0.149 0.000 2.368 112 K HA 0.115 4.407 4.320 -0.046 0.000 0.282 112 K C -0.452 175.983 176.600 -0.276 0.000 1.035 112 K CA 0.133 56.279 56.287 -0.235 0.000 0.973 112 K CB 0.501 32.809 32.500 -0.320 0.000 0.957 112 K HN -0.021 nan 8.250 nan 0.000 0.474 113 K N 3.823 124.056 120.400 -0.279 0.000 2.213 113 K HA 0.177 4.469 4.320 -0.046 0.000 0.270 113 K C -0.860 175.567 176.600 -0.288 0.000 1.002 113 K CA -0.620 55.518 56.287 -0.248 0.000 0.868 113 K CB 0.889 33.224 32.500 -0.275 0.000 1.093 113 K HN 0.396 nan 8.250 nan 0.000 0.454 114 Y N 0.165 120.350 120.300 -0.193 0.000 2.334 114 Y HA 0.125 4.646 4.550 -0.047 0.000 0.325 114 Y C 1.531 177.410 175.900 -0.034 0.000 1.308 114 Y CA 0.013 58.054 58.100 -0.099 0.000 1.389 114 Y CB 0.918 39.356 38.460 -0.036 0.000 1.328 114 Y HN 0.744 nan 8.280 nan 0.000 0.532 115 A N 0.898 123.832 122.820 0.190 0.000 2.019 115 A HA 0.303 4.596 4.320 -0.046 0.000 0.219 115 A C 0.838 178.549 177.584 0.212 0.000 1.164 115 A CA 1.754 53.873 52.037 0.137 0.000 0.644 115 A CB -0.586 18.478 19.000 0.106 0.000 0.805 115 A HN 0.778 nan 8.150 nan 0.000 0.449 116 A N -1.960 121.039 122.820 0.298 0.000 2.536 116 A HA 0.670 4.962 4.320 -0.046 0.000 0.293 116 A C -1.042 176.800 177.584 0.430 0.000 1.119 116 A CA -0.137 52.136 52.037 0.394 0.000 0.654 116 A CB 0.673 19.930 19.000 0.429 0.000 1.291 116 A HN 0.235 nan 8.150 nan 0.000 0.439 117 E N -0.213 120.258 120.200 0.452 0.000 2.304 117 E HA 0.497 4.820 4.350 -0.046 0.000 0.277 117 E C -2.095 174.627 176.600 0.204 0.000 0.898 117 E CA -0.625 55.958 56.400 0.305 0.000 0.764 117 E CB 1.796 31.647 29.700 0.253 0.000 1.216 117 E HN 0.802 nan 8.360 nan 0.000 0.419 118 L N 4.540 125.816 121.223 0.088 0.000 2.289 118 L HA 0.436 4.748 4.340 -0.046 0.000 0.285 118 L C -1.455 175.372 176.870 -0.072 0.000 1.049 118 L CA -0.076 54.628 54.840 -0.226 0.000 0.804 118 L CB 1.005 42.906 42.059 -0.262 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.731 124.633 119.070 -0.280 0.000 2.638 119 H HA 0.440 4.968 4.556 -0.047 0.000 0.317 119 H C -1.044 174.172 175.328 -0.185 0.000 1.006 119 H CA -0.836 55.109 56.048 -0.170 0.000 1.222 119 H CB 1.316 30.968 29.762 -0.183 0.000 1.419 119 H HN 0.497 nan 8.280 nan 0.000 0.489 120 L N 4.758 126.025 121.223 0.073 0.000 2.255 120 L HA 0.245 4.557 4.340 -0.046 0.000 0.289 120 L C -0.348 176.530 176.870 0.013 0.000 1.046 120 L CA -0.707 54.165 54.840 0.054 0.000 0.816 120 L CB 1.073 43.217 42.059 0.141 0.000 1.197 120 L HN 0.357 nan 8.230 nan 0.000 0.427 121 V N 2.809 122.689 119.914 -0.058 0.000 2.432 121 V HA 0.323 4.415 4.120 -0.046 0.000 0.275 121 V C -0.440 175.576 176.094 -0.130 0.000 1.043 121 V CA -0.576 61.741 62.300 0.027 0.000 0.925 121 V CB 0.733 32.669 31.823 0.187 0.000 0.985 121 V HN 0.620 nan 8.190 nan 0.000 0.466 122 H N 3.275 122.434 119.070 0.148 0.000 2.717 122 H HA 0.609 5.139 4.556 -0.044 0.000 0.366 122 H C -0.757 174.770 175.328 0.332 0.000 1.132 122 H CA -0.736 55.412 56.048 0.168 0.000 1.180 122 H CB 1.453 31.261 29.762 0.078 0.000 1.678 122 H HN 0.788 nan 8.280 nan 0.000 0.537 123 W N 1.178 122.674 121.300 0.327 0.000 2.606 123 W HA 0.431 5.063 4.660 -0.047 0.000 0.332 123 W C -0.511 175.974 176.519 -0.057 0.000 1.052 123 W CA -0.923 56.523 57.345 0.169 0.000 1.223 123 W CB 0.825 30.360 29.460 0.125 0.000 1.383 123 W HN 0.464 nan 8.180 nan 0.000 0.524 124 N N 3.206 121.807 118.700 -0.165 0.000 2.429 124 N HA -0.030 4.682 4.740 -0.046 0.000 0.271 124 N C 0.644 175.996 175.510 -0.263 0.000 1.272 124 N CA 0.599 53.183 53.050 -0.777 0.000 0.921 124 N CB 0.796 38.863 38.487 -0.699 0.000 1.128 124 N HN 0.543 nan 8.380 nan 0.000 0.481 128 Y N 1.689 122.025 120.300 0.061 0.000 2.524 128 Y HA 0.275 4.797 4.550 -0.047 0.000 0.266 128 Y C 1.692 177.625 175.900 0.055 0.000 1.180 128 Y CA -0.005 58.121 58.100 0.044 0.000 1.244 128 Y CB 1.456 39.920 38.460 0.007 0.000 1.125 128 Y HN 0.439 nan 8.280 nan 0.000 0.524 129 G N 1.291 110.239 108.800 0.247 0.000 3.548 129 G HA2 -0.388 3.544 3.960 -0.046 0.000 0.224 129 G HA3 -0.388 3.544 3.960 -0.046 0.000 0.224 129 G C -0.059 174.839 174.900 -0.004 0.000 1.351 129 G CA 1.009 46.209 45.100 0.165 0.000 0.905 129 G HN 0.498 nan 8.290 nan 0.000 0.561 130 D N -1.889 118.320 120.400 -0.318 0.000 2.677 130 D HA 0.554 5.166 4.640 -0.046 0.000 0.298 130 D C 0.604 176.342 176.300 -0.937 0.000 1.250 130 D CA -0.249 53.163 54.000 -0.980 0.000 0.888 130 D CB -0.165 40.346 40.800 -0.482 0.000 1.397 130 D HN 0.297 nan 8.370 nan 0.000 0.461 131 F N 0.746 119.970 119.950 -1.210 0.000 2.134 131 F HA 0.101 4.605 4.527 -0.039 0.000 0.299 131 F C 2.180 177.801 175.800 -0.297 0.000 1.097 131 F CA 2.438 60.039 58.000 -0.665 0.000 1.264 131 F CB -0.401 38.288 39.000 -0.518 0.000 1.001 131 F HN 0.505 nan 8.300 nan 0.000 0.479 132 G N 0.261 109.015 108.800 -0.077 0.000 2.440 132 G HA2 -0.255 3.678 3.960 -0.046 0.000 0.218 132 G HA3 -0.255 3.678 3.960 -0.046 0.000 0.218 132 G C 1.828 176.635 174.900 -0.154 0.000 1.154 132 G CA 0.711 45.777 45.100 -0.056 0.000 0.767 132 G HN 0.165 nan 8.290 nan 0.000 0.552 133 K N 0.665 120.962 120.400 -0.172 0.000 2.116 133 K HA 0.189 4.481 4.320 -0.046 0.000 0.203 133 K C 2.903 179.348 176.600 -0.260 0.000 1.052 133 K CA 0.945 57.133 56.287 -0.165 0.000 0.952 133 K CB -0.515 31.938 32.500 -0.080 0.000 0.729 133 K HN 0.236 nan 8.250 nan 0.000 0.446 134 A N 1.250 123.928 122.820 -0.238 0.000 1.908 134 A HA -0.132 4.160 4.320 -0.046 0.000 0.218 134 A C 1.994 179.372 177.584 -0.343 0.000 1.181 134 A CA 1.891 53.795 52.037 -0.222 0.000 0.627 134 A CB -0.722 18.242 19.000 -0.061 0.000 0.818 134 A HN 0.154 nan 8.150 nan 0.000 0.445 135 V N -2.698 116.957 119.914 -0.431 0.000 3.590 135 V HA -0.002 4.090 4.120 -0.046 0.000 0.272 135 V C 1.045 177.008 176.094 -0.218 0.000 1.233 135 V CA 1.362 63.459 62.300 -0.338 0.000 1.182 135 V CB -1.088 30.523 31.823 -0.353 0.000 0.901 135 V HN 0.618 nan 8.190 nan 0.000 0.485 136 Q N -0.093 119.558 119.800 -0.248 0.000 2.194 136 Q HA 0.300 4.613 4.340 -0.046 0.000 0.214 136 Q C -0.201 175.654 176.000 -0.241 0.000 0.838 136 Q CA -0.088 55.595 55.803 -0.200 0.000 0.972 136 Q CB 0.704 29.331 28.738 -0.184 0.000 1.131 136 Q HN 0.670 nan 8.270 nan 0.000 0.498 137 Q N -0.186 119.430 119.800 -0.307 0.000 2.377 137 Q HA 0.271 4.583 4.340 -0.046 0.000 0.271 137 Q C -2.214 173.708 176.000 -0.130 0.000 1.077 137 Q CA -2.252 53.365 55.803 -0.310 0.000 0.820 137 Q CB 1.357 29.664 28.738 -0.718 0.000 1.347 137 Q HN -0.142 nan 8.270 nan 0.000 0.444 138 P HA -0.124 nan 4.420 nan 0.000 0.222 138 P C 0.088 177.417 177.300 0.048 0.000 1.147 138 P CA 1.327 64.431 63.100 0.007 0.000 0.790 138 P CB 0.304 32.018 31.700 0.023 0.000 0.780 139 D N -2.272 118.189 120.400 0.103 0.000 2.804 139 D HA 0.158 4.770 4.640 -0.046 0.000 0.308 139 D C 1.411 177.892 176.300 0.301 0.000 1.371 139 D CA -0.471 53.642 54.000 0.189 0.000 0.823 139 D CB -0.868 40.059 40.800 0.210 0.000 1.126 139 D HN 0.004 nan 8.370 nan 0.000 0.467 140 G N 0.132 109.042 108.800 0.182 0.000 2.464 140 G HA2 0.163 4.095 3.960 -0.046 0.000 0.217 140 G HA3 0.163 4.095 3.960 -0.046 0.000 0.217 140 G C 0.590 175.627 174.900 0.229 0.000 1.138 140 G CA 0.301 45.519 45.100 0.197 0.000 0.793 140 G HN 0.298 nan 8.290 nan 0.000 0.539 141 L N -0.447 120.899 121.223 0.206 0.000 2.333 141 L HA 0.764 5.077 4.340 -0.046 0.000 0.263 141 L C -0.686 176.233 176.870 0.083 0.000 1.014 141 L CA -1.184 53.783 54.840 0.212 0.000 0.820 141 L CB 2.523 44.598 42.059 0.026 0.000 1.352 141 L HN -0.005 nan 8.230 nan 0.000 0.421 142 A N 1.751 124.558 122.820 -0.022 0.000 2.385 142 A HA 0.734 5.026 4.320 -0.046 0.000 0.290 142 A C -1.214 176.207 177.584 -0.272 0.000 1.094 142 A CA -0.423 51.377 52.037 -0.396 0.000 0.729 142 A CB 1.520 19.994 19.000 -0.877 0.000 1.194 142 A HN 0.326 nan 8.150 nan 0.000 0.442 143 V N 3.229 122.820 119.914 -0.539 0.000 2.417 143 V HA 0.416 4.508 4.120 -0.046 0.000 0.291 143 V C -0.475 175.410 176.094 -0.348 0.000 1.024 143 V CA -0.552 61.444 62.300 -0.506 0.000 0.861 143 V CB 1.422 32.543 31.823 -1.170 0.000 0.985 143 V HN 0.813 nan 8.190 nan 0.000 0.436 144 L N 5.262 126.438 121.223 -0.079 0.000 2.261 144 L HA 0.781 5.094 4.340 -0.046 0.000 0.289 144 L C 0.563 177.483 176.870 0.083 0.000 1.059 144 L CA 0.379 55.202 54.840 -0.029 0.000 0.816 144 L CB 0.688 42.756 42.059 0.014 0.000 1.191 144 L HN 0.706 nan 8.230 nan 0.000 0.431 145 G N 6.320 115.198 108.800 0.129 0.000 2.356 145 G HA2 0.639 4.572 3.960 -0.046 0.000 0.322 145 G HA3 0.639 4.572 3.960 -0.046 0.000 0.322 145 G C -0.903 173.957 174.900 -0.066 0.000 1.125 145 G CA -0.455 44.755 45.100 0.184 0.000 0.885 145 G HN 0.604 nan 8.290 nan 0.000 0.467 146 I N 1.497 122.014 120.570 -0.088 0.000 2.499 146 I HA 0.300 4.442 4.170 -0.046 0.000 0.288 146 I C -0.829 175.199 176.117 -0.149 0.000 1.048 146 I CA -0.656 60.558 61.300 -0.143 0.000 1.062 146 I CB 2.115 40.102 38.000 -0.023 0.000 1.238 146 I HN 0.247 nan 8.210 nan 0.000 0.426 147 F N 5.843 125.762 119.950 -0.052 0.000 2.418 147 F HA 0.401 4.900 4.527 -0.047 0.000 0.341 147 F C -0.035 175.719 175.800 -0.076 0.000 1.120 147 F CA -0.314 57.573 58.000 -0.188 0.000 1.232 147 F CB 0.604 39.099 39.000 -0.842 0.000 1.175 147 F HN 0.150 nan 8.300 nan 0.000 0.569 148 L N 2.977 124.361 121.223 0.269 0.000 2.362 148 L HA 0.462 4.775 4.340 -0.046 0.000 0.275 148 L C -0.443 176.589 176.870 0.269 0.000 0.998 148 L CA -0.732 54.245 54.840 0.229 0.000 0.820 148 L CB 1.852 44.044 42.059 0.221 0.000 1.270 148 L HN 0.605 nan 8.230 nan 0.000 0.415 149 K N 1.816 122.348 120.400 0.221 0.000 2.340 149 K HA 0.828 5.120 4.320 -0.046 0.000 0.244 149 K C -1.255 175.401 176.600 0.094 0.000 0.973 149 K CA -0.934 55.478 56.287 0.208 0.000 0.828 149 K CB 2.068 34.715 32.500 0.244 0.000 1.226 149 K HN 0.160 nan 8.250 nan 0.000 0.437 150 V N 1.753 121.700 119.914 0.054 0.000 2.461 150 V HA 0.514 4.606 4.120 -0.046 0.000 0.275 150 V C 0.518 176.619 176.094 0.013 0.000 1.047 150 V CA 0.612 62.919 62.300 0.011 0.000 0.955 150 V CB 0.284 32.104 31.823 -0.005 0.000 0.988 150 V HN 1.109 nan 8.190 nan 0.000 0.471 151 G N 3.637 112.440 108.800 0.005 0.000 3.074 151 G HA2 0.252 4.184 3.960 -0.046 0.000 0.127 151 G HA3 0.252 4.184 3.960 -0.046 0.000 0.127 151 G C -0.066 174.835 174.900 0.001 0.000 1.216 151 G CA 0.263 45.367 45.100 0.007 0.000 1.390 151 G HN 0.826 nan 8.290 nan 0.000 0.676 152 S N 0.635 116.339 115.700 0.007 0.000 2.585 152 S HA 0.653 5.095 4.470 -0.046 0.000 0.273 152 S C 0.565 175.166 174.600 0.003 0.000 1.339 152 S CA 0.477 58.681 58.200 0.005 0.000 1.028 152 S CB 1.307 64.513 63.200 0.011 0.000 0.906 152 S HN 1.767 nan 8.310 nan 0.000 0.528 153 A N 1.357 124.177 122.820 -0.000 0.000 2.386 153 A HA 0.486 4.779 4.320 -0.046 0.000 0.248 153 A C 0.282 177.877 177.584 0.017 0.000 1.082 153 A CA -0.453 51.583 52.037 -0.002 0.000 0.789 153 A CB 0.000 19.000 19.000 -0.002 0.000 1.025 153 A HN 0.781 nan 8.150 nan 0.000 0.490 154 K N 2.425 122.841 120.400 0.026 0.000 2.299 154 K HA 0.442 4.734 4.320 -0.046 0.000 0.268 154 K C -2.285 174.360 176.600 0.075 0.000 1.075 154 K CA -2.299 54.022 56.287 0.056 0.000 0.936 154 K CB 0.958 33.505 32.500 0.078 0.000 1.228 154 K HN 0.279 nan 8.250 nan 0.000 0.454 155 P HA -0.183 nan 4.420 nan 0.000 0.216 155 P C 0.895 178.263 177.300 0.113 0.000 1.157 155 P CA 1.455 64.598 63.100 0.072 0.000 0.880 155 P CB 0.252 31.983 31.700 0.051 0.000 0.791 156 G N -1.061 107.814 108.800 0.126 0.000 2.559 156 G HA2 -0.181 3.751 3.960 -0.046 0.000 0.216 156 G HA3 -0.181 3.751 3.960 -0.046 0.000 0.216 156 G C 1.284 176.402 174.900 0.364 0.000 1.126 156 G CA 0.189 45.395 45.100 0.178 0.000 0.778 156 G HN 0.250 nan 8.290 nan 0.000 0.543 157 L N -0.419 120.988 121.223 0.307 0.000 2.477 157 L HA 0.313 4.625 4.340 -0.046 0.000 0.220 157 L C 2.461 179.497 176.870 0.275 0.000 1.106 157 L CA 0.939 55.992 54.840 0.356 0.000 0.851 157 L CB 0.051 42.255 42.059 0.241 0.000 0.994 157 L HN 0.148 nan 8.230 nan 0.000 0.462 158 Q N 0.411 120.335 119.800 0.207 0.000 2.135 158 Q HA -0.239 4.073 4.340 -0.046 0.000 0.204 158 Q C 2.070 178.175 176.000 0.175 0.000 0.981 158 Q CA 1.897 57.787 55.803 0.145 0.000 0.856 158 Q CB -0.104 28.697 28.738 0.105 0.000 0.902 158 Q HN 0.472 nan 8.270 nan 0.000 0.425 159 K N -1.061 119.506 120.400 0.279 0.000 2.147 159 K HA -0.100 4.193 4.320 -0.046 0.000 0.205 159 K C 1.923 178.724 176.600 0.335 0.000 1.049 159 K CA 1.353 57.833 56.287 0.321 0.000 0.936 159 K CB -0.021 32.734 32.500 0.425 0.000 0.722 159 K HN 0.091 nan 8.250 nan 0.000 0.446 160 V N 0.671 120.736 119.914 0.252 0.000 2.323 160 V HA -0.186 3.906 4.120 -0.046 0.000 0.244 160 V C 2.224 178.208 176.094 -0.184 0.000 1.041 160 V CA 1.275 63.538 62.300 -0.063 0.000 1.025 160 V CB -0.216 31.615 31.823 0.013 0.000 0.656 160 V HN 0.056 nan 8.190 nan 0.000 0.451 161 V N 0.421 120.320 119.914 -0.024 0.000 2.332 161 V HA -0.263 3.829 4.120 -0.046 0.000 0.248 161 V C 2.167 178.205 176.094 -0.093 0.000 1.055 161 V CA 2.205 64.474 62.300 -0.051 0.000 1.038 161 V CB -0.646 31.185 31.823 0.014 0.000 0.651 161 V HN 0.592 nan 8.190 nan 0.000 0.450 162 D N -0.796 119.584 120.400 -0.035 0.000 2.312 162 D HA -0.064 4.548 4.640 -0.046 0.000 0.211 162 D C 1.867 178.129 176.300 -0.065 0.000 0.964 162 D CA 0.856 54.837 54.000 -0.031 0.000 0.877 162 D CB 0.353 41.166 40.800 0.022 0.000 0.924 162 D HN 0.386 nan 8.370 nan 0.000 0.515 163 V N 0.681 120.523 119.914 -0.119 0.000 3.506 163 V HA 0.009 4.101 4.120 -0.046 0.000 0.263 163 V C 2.095 178.028 176.094 -0.268 0.000 1.203 163 V CA 0.301 62.503 62.300 -0.163 0.000 1.133 163 V CB -0.110 31.594 31.823 -0.197 0.000 0.802 163 V HN 0.117 nan 8.190 nan 0.000 0.459 164 L N 1.007 122.026 121.223 -0.341 0.000 2.187 164 L HA -0.151 4.161 4.340 -0.046 0.000 0.213 164 L C 2.395 179.126 176.870 -0.232 0.000 1.100 164 L CA 1.949 56.556 54.840 -0.387 0.000 0.765 164 L CB -0.787 41.004 42.059 -0.447 0.000 0.904 164 L HN 0.547 nan 8.230 nan 0.000 0.437 165 D N -0.579 119.724 120.400 -0.161 0.000 2.264 165 D HA -0.165 4.448 4.640 -0.046 0.000 0.208 165 D C 1.878 178.121 176.300 -0.095 0.000 0.966 165 D CA 1.404 55.341 54.000 -0.106 0.000 0.864 165 D CB -0.139 40.616 40.800 -0.075 0.000 0.933 165 D HN 0.398 nan 8.370 nan 0.000 0.499 166 S N 0.278 115.911 115.700 -0.111 0.000 2.548 166 S HA 0.077 4.519 4.470 -0.046 0.000 0.215 166 S C 1.555 176.096 174.600 -0.098 0.000 0.976 166 S CA -0.268 57.879 58.200 -0.089 0.000 0.908 166 S CB -0.719 62.435 63.200 -0.078 0.000 0.781 166 S HN 0.543 nan 8.310 nan 0.000 0.519 167 I N -2.221 118.272 120.570 -0.129 0.000 3.083 167 I HA 0.494 4.636 4.170 -0.046 0.000 0.336 167 I C 0.980 177.038 176.117 -0.098 0.000 1.497 167 I CA -0.765 60.465 61.300 -0.116 0.000 0.936 167 I CB 0.464 38.372 38.000 -0.154 0.000 1.671 167 I HN -0.048 nan 8.210 nan 0.000 0.535 168 K N 1.853 122.205 120.400 -0.080 0.000 2.063 168 K HA -0.085 4.207 4.320 -0.046 0.000 0.208 168 K C 0.817 177.398 176.600 -0.033 0.000 1.048 168 K CA 2.053 58.305 56.287 -0.059 0.000 0.928 168 K CB 0.036 32.508 32.500 -0.046 0.000 0.713 168 K HN 0.708 nan 8.250 nan 0.000 0.442 169 T N -1.451 113.087 114.554 -0.027 0.000 2.952 169 T HA 0.233 4.555 4.350 -0.046 0.000 0.286 169 T C -0.539 174.153 174.700 -0.013 0.000 1.024 169 T CA -1.101 60.992 62.100 -0.012 0.000 1.029 169 T CB 1.803 70.665 68.868 -0.010 0.000 1.094 169 T HN 0.107 nan 8.240 nan 0.000 0.515 170 K N 0.088 120.483 120.400 -0.008 0.000 2.511 170 K HA 0.298 4.590 4.320 -0.046 0.000 0.280 170 K C 1.398 177.978 176.600 -0.032 0.000 1.008 170 K CA 1.262 57.533 56.287 -0.027 0.000 1.050 170 K CB -0.649 31.823 32.500 -0.046 0.000 0.889 170 K HN 1.111 nan 8.250 nan 0.000 0.484 171 G N 3.182 111.961 108.800 -0.036 0.000 2.217 171 G HA2 -0.254 3.678 3.960 -0.046 0.000 0.246 171 G HA3 -0.254 3.678 3.960 -0.046 0.000 0.246 171 G C -0.355 174.526 174.900 -0.032 0.000 0.990 171 G CA 0.104 45.184 45.100 -0.033 0.000 0.627 171 G HN 0.600 nan 8.290 nan 0.000 0.522 172 K N 1.203 121.583 120.400 -0.034 0.000 2.218 172 K HA 0.581 4.873 4.320 -0.046 0.000 0.276 172 K C 0.299 176.869 176.600 -0.050 0.000 1.022 172 K CA 0.470 56.732 56.287 -0.040 0.000 0.946 172 K CB 1.478 33.951 32.500 -0.045 0.000 1.000 172 K HN 0.562 nan 8.250 nan 0.000 0.468 173 S N 0.002 115.671 115.700 -0.052 0.000 2.618 173 S HA 0.844 5.286 4.470 -0.046 0.000 0.277 173 S C -1.344 173.220 174.600 -0.060 0.000 1.138 173 S CA -0.997 57.166 58.200 -0.063 0.000 0.844 173 S CB 2.155 65.326 63.200 -0.049 0.000 1.127 173 S HN 0.692 nan 8.310 nan 0.000 0.474 174 A N 0.871 123.651 122.820 -0.067 0.000 2.549 174 A HA 0.674 4.966 4.320 -0.046 0.000 0.297 174 A C -1.366 176.220 177.584 0.004 0.000 1.061 174 A CA -0.850 51.164 52.037 -0.038 0.000 0.690 174 A CB 0.913 19.880 19.000 -0.055 0.000 1.287 174 A HN 0.812 nan 8.150 nan 0.000 0.402 175 D N 0.338 120.755 120.400 0.029 0.000 2.472 175 D HA 0.279 4.891 4.640 -0.046 0.000 0.237 175 D C -1.133 175.265 176.300 0.163 0.000 1.141 175 D CA 1.413 55.447 54.000 0.056 0.000 0.875 175 D CB 0.607 41.425 40.800 0.030 0.000 1.192 175 D HN 0.340 nan 8.370 nan 0.000 0.450 176 F N 1.598 121.495 119.950 -0.088 0.000 2.946 176 F HA 0.064 4.570 4.527 -0.034 0.000 0.375 176 F C -0.204 175.547 175.800 -0.081 0.000 1.320 176 F CA -0.561 57.383 58.000 -0.093 0.000 1.181 176 F CB 0.451 39.357 39.000 -0.157 0.000 2.051 176 F HN 0.102 nan 8.300 nan 0.000 0.622 177 T N -1.287 113.162 114.554 -0.174 0.000 2.927 177 T HA 0.380 4.702 4.350 -0.046 0.000 0.281 177 T C 0.431 175.011 174.700 -0.199 0.000 0.998 177 T CA -0.229 61.777 62.100 -0.157 0.000 1.019 177 T CB 1.319 70.140 68.868 -0.078 0.000 1.061 177 T HN 0.457 nan 8.240 nan 0.000 0.518 178 N N -1.336 117.295 118.700 -0.114 0.000 2.714 178 N HA -0.184 4.529 4.740 -0.046 0.000 0.250 178 N C -0.978 174.481 175.510 -0.085 0.000 1.117 178 N CA 0.555 53.558 53.050 -0.079 0.000 0.719 178 N CB -1.820 36.624 38.487 -0.071 0.000 1.081 178 N HN 0.646 nan 8.380 nan 0.000 0.557 179 F N 1.516 121.323 119.950 -0.238 0.000 2.404 179 F HA 0.356 4.861 4.527 -0.038 0.000 0.345 179 F C 0.247 176.102 175.800 0.092 0.000 1.110 179 F CA -1.138 56.770 58.000 -0.153 0.000 1.130 179 F CB 0.794 39.659 39.000 -0.226 0.000 1.129 179 F HN -0.037 nan 8.300 nan 0.000 0.500 180 D N 8.568 128.518 120.400 -0.749 0.000 2.396 180 D HA 0.264 4.876 4.640 -0.046 0.000 0.225 180 D C -1.742 174.222 176.300 -0.561 0.000 1.121 180 D CA -2.475 51.271 54.000 -0.424 0.000 0.853 180 D CB 1.572 42.216 40.800 -0.260 0.000 1.043 180 D HN 0.309 nan 8.370 nan 0.000 0.500 181 P HA -0.077 nan 4.420 nan 0.000 0.230 181 P C 0.983 178.344 177.300 0.102 0.000 1.158 181 P CA 0.360 63.502 63.100 0.070 0.000 0.769 181 P CB 0.432 32.154 31.700 0.037 0.000 0.807 182 R N -0.165 120.396 120.500 0.102 0.000 2.193 182 R HA 0.001 4.313 4.340 -0.046 0.000 0.229 182 R C 2.357 178.677 176.300 0.034 0.000 1.110 182 R CA 1.175 57.339 56.100 0.107 0.000 0.988 182 R CB -0.867 29.474 30.300 0.067 0.000 0.871 182 R HN 0.234 nan 8.270 nan 0.000 0.458 183 G N 0.069 108.857 108.800 -0.019 0.000 2.848 183 G HA2 -0.032 3.900 3.960 -0.046 0.000 0.208 183 G HA3 -0.032 3.900 3.960 -0.046 0.000 0.208 183 G C 1.013 175.962 174.900 0.080 0.000 1.152 183 G CA 0.031 45.135 45.100 0.007 0.000 0.789 183 G HN 0.172 nan 8.290 nan 0.000 0.531 184 L N -0.046 121.232 121.223 0.092 0.000 2.858 184 L HA 0.411 4.723 4.340 -0.046 0.000 0.251 184 L C 0.236 177.150 176.870 0.074 0.000 1.149 184 L CA -0.150 54.759 54.840 0.115 0.000 0.955 184 L CB 0.300 42.414 42.059 0.093 0.000 1.289 184 L HN 0.034 nan 8.230 nan 0.000 0.542 185 L N 1.892 123.147 121.223 0.054 0.000 2.334 185 L HA 0.418 4.730 4.340 -0.046 0.000 0.277 185 L C -1.880 175.000 176.870 0.017 0.000 1.075 185 L CA -1.739 53.117 54.840 0.027 0.000 0.804 185 L CB 0.845 42.906 42.059 0.003 0.000 1.174 185 L HN -0.148 nan 8.230 nan 0.000 0.438 186 P HA 0.155 nan 4.420 nan 0.000 0.279 186 P C 0.091 177.382 177.300 -0.016 0.000 1.282 186 P CA -0.451 62.650 63.100 0.003 0.000 0.788 186 P CB 1.248 32.948 31.700 0.001 0.000 1.139 187 E N -0.280 119.908 120.200 -0.020 0.000 2.015 187 E HA -0.070 4.252 4.350 -0.046 0.000 0.191 187 E C 0.854 177.426 176.600 -0.046 0.000 0.991 187 E CA 1.156 57.538 56.400 -0.031 0.000 0.802 187 E CB -0.231 29.451 29.700 -0.030 0.000 0.759 187 E HN 0.552 nan 8.360 nan 0.000 0.447 188 S N -0.399 115.264 115.700 -0.062 0.000 2.632 188 S HA 0.235 4.678 4.470 -0.046 0.000 0.271 188 S C 0.490 175.045 174.600 -0.074 0.000 1.260 188 S CA -0.649 57.502 58.200 -0.083 0.000 1.010 188 S CB 1.194 64.317 63.200 -0.129 0.000 0.965 188 S HN 0.204 nan 8.310 nan 0.000 0.534 189 L N 0.794 121.982 121.223 -0.058 0.000 2.818 189 L HA 0.315 4.627 4.340 -0.046 0.000 0.243 189 L C -0.367 176.530 176.870 0.044 0.000 1.185 189 L CA -0.346 54.490 54.840 -0.005 0.000 0.988 189 L CB -0.215 41.849 42.059 0.009 0.000 1.292 189 L HN 0.615 nan 8.230 nan 0.000 0.519 190 D N 1.358 121.690 120.400 -0.113 0.000 2.488 190 D HA 0.177 4.789 4.640 -0.046 0.000 0.238 190 D C -0.449 175.744 176.300 -0.178 0.000 1.138 190 D CA 0.868 54.723 54.000 -0.241 0.000 0.873 190 D CB 0.530 40.951 40.800 -0.631 0.000 1.183 190 D HN 0.135 nan 8.370 nan 0.000 0.458 191 Y N -0.932 119.313 120.300 -0.093 0.000 2.670 191 Y HA 0.628 5.150 4.550 -0.046 0.000 0.334 191 Y C -1.585 174.271 175.900 -0.074 0.000 1.185 191 Y CA -1.477 56.549 58.100 -0.124 0.000 1.053 191 Y CB 0.963 39.403 38.460 -0.033 0.000 1.298 191 Y HN 0.229 nan 8.280 nan 0.000 0.459 192 W N 0.861 122.436 121.300 0.458 0.000 2.627 192 W HA 0.645 5.277 4.660 -0.048 0.000 0.339 192 W C -0.759 176.017 176.519 0.429 0.000 1.058 192 W CA -0.737 56.811 57.345 0.338 0.000 1.223 192 W CB 2.339 31.960 29.460 0.268 0.000 1.389 192 W HN 0.736 nan 8.180 nan 0.000 0.541 193 T N 2.515 117.420 114.554 0.584 0.000 2.916 193 T HA 0.676 4.998 4.350 -0.046 0.000 0.305 193 T C -1.681 173.270 174.700 0.417 0.000 1.119 193 T CA -0.224 62.129 62.100 0.421 0.000 1.008 193 T CB 1.387 70.441 68.868 0.309 0.000 1.129 193 T HN 0.344 nan 8.240 nan 0.000 0.480 194 Y N 1.775 122.203 120.300 0.214 0.000 2.641 194 Y HA 0.751 5.272 4.550 -0.047 0.000 0.333 194 Y C -3.260 172.765 175.900 0.208 0.000 1.174 194 Y CA -2.344 55.863 58.100 0.179 0.000 1.057 194 Y CB 0.811 39.366 38.460 0.160 0.000 1.322 194 Y HN 0.399 nan 8.280 nan 0.000 0.457 195 P HA 0.474 nan 4.420 nan 0.000 0.287 195 P C -0.506 176.904 177.300 0.183 0.000 1.281 195 P CA 0.414 63.563 63.100 0.083 0.000 0.781 195 P CB 1.848 33.624 31.700 0.125 0.000 0.903 196 G N 1.950 110.840 108.800 0.150 0.000 3.107 196 G HA2 0.671 4.604 3.960 -0.046 0.000 0.233 196 G HA3 0.671 4.604 3.960 -0.046 0.000 0.233 196 G C -0.865 174.222 174.900 0.312 0.000 1.168 196 G CA -0.371 44.940 45.100 0.352 0.000 0.801 196 G HN 0.636 nan 8.290 nan 0.000 0.605 197 S N -1.627 114.332 115.700 0.433 0.000 2.794 197 S HA 0.708 5.150 4.470 -0.046 0.000 0.299 197 S C -0.671 174.170 174.600 0.402 0.000 1.179 197 S CA -0.779 57.599 58.200 0.297 0.000 0.838 197 S CB 0.890 64.205 63.200 0.193 0.000 1.206 197 S HN 0.593 nan 8.310 nan 0.000 0.523 198 L N 1.561 122.916 121.223 0.220 0.000 2.439 198 L HA 0.302 4.614 4.340 -0.046 0.000 0.269 198 L C 1.680 178.683 176.870 0.222 0.000 1.179 198 L CA 0.012 54.986 54.840 0.224 0.000 0.828 198 L CB 0.852 42.957 42.059 0.077 0.000 1.106 198 L HN 1.095 nan 8.230 nan 0.000 0.467 199 T N -3.371 111.362 114.554 0.298 0.000 3.107 199 T HA 0.060 4.382 4.350 -0.046 0.000 0.249 199 T C 0.545 175.336 174.700 0.151 0.000 1.096 199 T CA 0.087 62.329 62.100 0.237 0.000 1.012 199 T CB -0.327 68.689 68.868 0.247 0.000 0.977 199 T HN 0.717 nan 8.240 nan 0.000 0.527 200 T N -0.881 113.615 114.554 -0.098 0.000 2.907 200 T HA 0.631 4.953 4.350 -0.046 0.000 0.292 200 T C -3.382 170.682 174.700 -1.059 0.000 1.043 200 T CA -2.497 59.199 62.100 -0.674 0.000 1.003 200 T CB 1.829 70.460 68.868 -0.394 0.000 1.084 200 T HN -0.233 nan 8.240 nan 0.000 0.483 201 P HA 0.115 nan 4.420 nan 0.000 0.266 201 P C -1.561 175.035 177.300 -1.173 0.000 1.193 201 P CA -1.044 60.879 63.100 -1.963 0.000 0.770 201 P CB 0.128 29.955 31.700 -3.121 0.000 0.836 202 P HA 0.013 nan 4.420 nan 0.000 0.242 202 P C 0.183 177.239 177.300 -0.406 0.000 1.197 202 P CA 0.409 63.107 63.100 -0.669 0.000 0.765 202 P CB -0.107 31.493 31.700 -0.166 0.000 0.936 203 L N -2.678 118.310 121.223 -0.391 0.000 3.843 203 L HA -0.203 4.109 4.340 -0.046 0.000 0.411 203 L C 0.350 177.197 176.870 -0.038 0.000 1.205 203 L CA 0.014 54.755 54.840 -0.165 0.000 0.945 203 L CB -2.340 39.644 42.059 -0.124 0.000 1.929 203 L HN 0.079 nan 8.230 nan 0.000 0.934 204 L N 0.737 121.938 121.223 -0.038 0.000 2.490 204 L HA 0.010 4.323 4.340 -0.046 0.000 0.274 204 L C 1.262 178.149 176.870 0.028 0.000 1.201 204 L CA 0.450 55.287 54.840 -0.004 0.000 0.869 204 L CB 0.149 42.193 42.059 -0.024 0.000 1.123 204 L HN 0.179 nan 8.230 nan 0.000 0.484 205 E N 2.704 122.924 120.200 0.033 0.000 2.122 205 E HA 0.129 4.451 4.350 -0.046 0.000 0.288 205 E C -0.236 176.382 176.600 0.029 0.000 1.260 205 E CA -0.244 56.190 56.400 0.056 0.000 1.344 205 E CB 0.094 29.833 29.700 0.065 0.000 1.337 205 E HN 0.632 nan 8.360 nan 0.000 0.484 206 C N 0.601 119.906 119.300 0.008 0.000 3.240 206 C HA 0.255 4.687 4.460 -0.046 0.000 0.271 206 C C 0.542 175.518 174.990 -0.024 0.000 1.534 206 C CA -0.601 58.406 59.018 -0.018 0.000 1.796 206 C CB -0.638 27.061 27.740 -0.069 0.000 2.892 206 C HN 0.237 nan 8.230 nan 0.000 0.566 207 V N 1.354 121.245 119.914 -0.039 0.000 2.435 207 V HA 0.452 4.544 4.120 -0.046 0.000 0.290 207 V C 0.097 176.066 176.094 -0.209 0.000 1.030 207 V CA 0.246 62.438 62.300 -0.179 0.000 0.881 207 V CB 1.751 33.356 31.823 -0.363 0.000 0.983 207 V HN 0.348 nan 8.190 nan 0.000 0.445 208 T N 4.357 118.737 114.554 -0.289 0.000 2.753 208 T HA 0.335 4.658 4.350 -0.046 0.000 0.297 208 T C -0.626 173.826 174.700 -0.412 0.000 0.981 208 T CA -0.069 61.871 62.100 -0.268 0.000 0.956 208 T CB 0.154 68.869 68.868 -0.254 0.000 0.936 208 T HN 0.569 nan 8.240 nan 0.000 0.463 209 W N 3.686 124.740 121.300 -0.410 0.000 2.315 209 W HA 0.578 5.207 4.660 -0.051 0.000 0.316 209 W C 0.000 176.351 176.519 -0.281 0.000 1.211 209 W CA -0.752 56.355 57.345 -0.396 0.000 1.201 209 W CB 0.594 29.685 29.460 -0.616 0.000 1.184 209 W HN 0.438 nan 8.180 nan 0.000 0.544 210 I N 4.665 125.230 120.570 -0.008 0.000 2.448 210 I HA 0.208 4.350 4.170 -0.046 0.000 0.281 210 I C -0.861 175.285 176.117 0.048 0.000 1.027 210 I CA -0.893 60.358 61.300 -0.082 0.000 1.111 210 I CB 0.917 38.684 38.000 -0.389 0.000 1.236 210 I HN -0.082 nan 8.210 nan 0.000 0.452 211 V N 6.970 126.995 119.914 0.185 0.000 2.347 211 V HA 0.370 4.463 4.120 -0.046 0.000 0.280 211 V C 0.380 176.608 176.094 0.224 0.000 1.021 211 V CA -0.608 61.772 62.300 0.133 0.000 0.847 211 V CB 1.581 33.457 31.823 0.087 0.000 0.990 211 V HN 0.499 nan 8.190 nan 0.000 0.444 212 L N 4.262 125.527 121.223 0.071 0.000 2.456 212 L HA 0.248 4.560 4.340 -0.046 0.000 0.272 212 L C 1.667 178.585 176.870 0.080 0.000 1.189 212 L CA 0.019 54.889 54.840 0.049 0.000 0.846 212 L CB 0.443 42.499 42.059 -0.005 0.000 1.111 212 L HN 0.706 nan 8.230 nan 0.000 0.475 213 K N 2.277 122.583 120.400 -0.156 0.000 2.062 213 K HA -0.069 4.223 4.320 -0.046 0.000 0.205 213 K C 0.707 177.320 176.600 0.021 0.000 1.051 213 K CA 0.757 56.913 56.287 -0.218 0.000 0.941 213 K CB 0.241 32.251 32.500 -0.817 0.000 0.719 213 K HN 0.639 nan 8.250 nan 0.000 0.440 214 E N 2.611 122.777 120.200 -0.057 0.000 2.223 214 E HA 0.136 4.458 4.350 -0.046 0.000 0.282 214 E C -2.355 174.272 176.600 0.045 0.000 1.046 214 E CA -2.475 53.920 56.400 -0.007 0.000 0.857 214 E CB 0.956 30.624 29.700 -0.054 0.000 1.055 214 E HN 0.151 nan 8.360 nan 0.000 0.409 215 P HA 0.197 nan 4.420 nan 0.000 0.278 215 P C -0.291 177.054 177.300 0.075 0.000 1.258 215 P CA -0.415 62.725 63.100 0.066 0.000 0.811 215 P CB 0.953 32.668 31.700 0.026 0.000 1.063 216 I N -2.415 118.208 120.570 0.087 0.000 2.577 216 I HA 0.520 4.662 4.170 -0.046 0.000 0.305 216 I C -0.183 175.989 176.117 0.092 0.000 0.986 216 I CA -0.729 60.621 61.300 0.083 0.000 1.189 216 I CB 1.594 39.649 38.000 0.092 0.000 1.355 216 I HN 0.063 nan 8.210 nan 0.000 0.476 217 S N 3.699 119.441 115.700 0.070 0.000 2.508 217 S HA 0.671 5.113 4.470 -0.046 0.000 0.284 217 S C -0.227 174.394 174.600 0.036 0.000 1.192 217 S CA -0.660 57.575 58.200 0.058 0.000 1.070 217 S CB 1.649 64.876 63.200 0.044 0.000 1.004 217 S HN 0.640 nan 8.310 nan 0.000 0.493 218 V N 0.616 120.535 119.914 0.009 0.000 2.962 218 V HA 0.867 4.959 4.120 -0.046 0.000 0.313 218 V C 0.051 176.110 176.094 -0.057 0.000 1.099 218 V CA -1.136 61.140 62.300 -0.040 0.000 0.971 218 V CB 1.582 33.338 31.823 -0.112 0.000 1.028 218 V HN 0.850 nan 8.190 nan 0.000 0.430 219 S N 1.324 116.981 115.700 -0.071 0.000 2.614 219 S HA 0.285 4.727 4.470 -0.046 0.000 0.265 219 S C 1.346 175.890 174.600 -0.093 0.000 1.303 219 S CA 0.435 58.597 58.200 -0.063 0.000 1.000 219 S CB 1.276 64.447 63.200 -0.049 0.000 0.935 219 S HN 1.414 nan 8.310 nan 0.000 0.551 220 S N 0.722 116.382 115.700 -0.066 0.000 2.382 220 S HA -0.145 4.297 4.470 -0.046 0.000 0.228 220 S C 1.574 176.122 174.600 -0.088 0.000 1.027 220 S CA 1.705 59.863 58.200 -0.069 0.000 0.991 220 S CB -0.815 62.362 63.200 -0.039 0.000 0.823 220 S HN 0.800 nan 8.310 nan 0.000 0.469 221 E N 1.083 121.238 120.200 -0.075 0.000 2.110 221 E HA -0.122 4.200 4.350 -0.046 0.000 0.193 221 E C 2.363 178.895 176.600 -0.113 0.000 0.988 221 E CA 1.333 57.689 56.400 -0.074 0.000 0.804 221 E CB -0.219 29.451 29.700 -0.050 0.000 0.745 221 E HN 0.629 nan 8.360 nan 0.000 0.458 222 Q N -0.134 119.574 119.800 -0.153 0.000 2.046 222 Q HA -0.092 4.220 4.340 -0.046 0.000 0.200 222 Q C 2.342 178.080 176.000 -0.437 0.000 0.975 222 Q CA 1.337 56.999 55.803 -0.234 0.000 0.836 222 Q CB -0.199 28.398 28.738 -0.235 0.000 0.896 222 Q HN 0.210 nan 8.270 nan 0.000 0.428 223 V N 0.828 120.453 119.914 -0.482 0.000 2.667 223 V HA -0.166 3.926 4.120 -0.046 0.000 0.252 223 V C 1.911 177.813 176.094 -0.321 0.000 1.065 223 V CA 1.078 62.999 62.300 -0.632 0.000 1.083 223 V CB -0.209 31.369 31.823 -0.408 0.000 0.692 223 V HN 0.339 nan 8.190 nan 0.000 0.468 224 L N -0.385 120.732 121.223 -0.178 0.000 2.083 224 L HA -0.177 4.135 4.340 -0.046 0.000 0.209 224 L C 2.603 179.438 176.870 -0.057 0.000 1.083 224 L CA 1.806 56.600 54.840 -0.077 0.000 0.752 224 L CB -0.458 41.570 42.059 -0.052 0.000 0.899 224 L HN 0.297 nan 8.230 nan 0.000 0.433 225 K N -1.008 119.346 120.400 -0.077 0.000 2.217 225 K HA -0.106 4.186 4.320 -0.046 0.000 0.202 225 K C 2.015 178.611 176.600 -0.006 0.000 1.051 225 K CA 0.872 57.135 56.287 -0.039 0.000 0.952 225 K CB -0.066 32.406 32.500 -0.046 0.000 0.736 225 K HN 0.075 nan 8.250 nan 0.000 0.453 226 F N 1.772 121.487 119.950 -0.390 0.000 2.134 226 F HA -0.107 4.401 4.527 -0.031 0.000 0.299 226 F C 1.963 177.561 175.800 -0.336 0.000 1.097 226 F CA 1.212 58.810 58.000 -0.670 0.000 1.264 226 F CB -0.388 37.807 39.000 -1.343 0.000 1.001 226 F HN -0.081 nan 8.300 nan 0.000 0.479 227 R N 0.028 120.563 120.500 0.058 0.000 2.339 227 R HA -0.070 4.243 4.340 -0.046 0.000 0.199 227 R C 1.620 177.995 176.300 0.126 0.000 1.018 227 R CA 0.505 56.742 56.100 0.228 0.000 1.036 227 R CB -0.218 30.197 30.300 0.192 0.000 0.899 227 R HN 0.279 nan 8.270 nan 0.000 0.473 228 K N 0.253 120.686 120.400 0.055 0.000 2.379 228 K HA 0.120 4.413 4.320 -0.046 0.000 0.194 228 K C 0.446 177.051 176.600 0.008 0.000 1.031 228 K CA 0.062 56.361 56.287 0.020 0.000 1.037 228 K CB 0.289 32.784 32.500 -0.009 0.000 0.824 228 K HN 0.079 nan 8.250 nan 0.000 0.516 229 L N 1.387 122.625 121.223 0.025 0.000 2.476 229 L HA 0.016 4.328 4.340 -0.046 0.000 0.264 229 L C 0.148 177.004 176.870 -0.024 0.000 1.224 229 L CA 0.162 55.009 54.840 0.011 0.000 0.821 229 L CB 0.291 42.402 42.059 0.087 0.000 1.101 229 L HN 0.155 nan 8.230 nan 0.000 0.488 230 N N -0.116 118.564 118.700 -0.035 0.000 2.319 230 N HA 0.295 5.007 4.740 -0.046 0.000 0.305 230 N C 0.091 175.593 175.510 -0.014 0.000 1.103 230 N CA -0.644 52.382 53.050 -0.040 0.000 0.815 230 N CB 1.731 40.223 38.487 0.009 0.000 1.288 230 N HN 0.426 nan 8.380 nan 0.000 0.493 231 F N 0.234 120.197 119.950 0.021 0.000 2.335 231 F HA -0.014 4.462 4.527 -0.084 0.000 0.296 231 F C 1.598 177.361 175.800 -0.062 0.000 1.091 231 F CA -0.062 57.922 58.000 -0.027 0.000 1.399 231 F CB 0.213 39.208 39.000 -0.008 0.000 1.067 231 F HN 0.517 nan 8.300 nan 0.000 0.520 232 N N 1.184 119.984 118.700 0.165 0.000 2.424 232 N HA 0.153 4.865 4.740 -0.046 0.000 0.257 232 N C 0.155 175.682 175.510 0.029 0.000 1.250 232 N CA 0.158 53.250 53.050 0.070 0.000 0.946 232 N CB 0.676 39.200 38.487 0.062 0.000 1.175 232 N HN 0.034 nan 8.380 nan 0.000 0.477 233 G N -0.835 107.970 108.800 0.007 0.000 2.502 233 G HA2 0.152 4.084 3.960 -0.046 0.000 0.305 233 G HA3 0.152 4.084 3.960 -0.046 0.000 0.305 233 G C -0.442 174.458 174.900 -0.001 0.000 1.190 233 G CA -0.596 44.501 45.100 -0.004 0.000 0.933 233 G HN 0.750 nan 8.290 nan 0.000 0.503 234 E N -0.746 119.451 120.200 -0.006 0.000 2.442 234 E HA 0.316 4.638 4.350 -0.046 0.000 0.262 234 E C 1.315 177.913 176.600 -0.003 0.000 1.004 234 E CA 0.923 57.320 56.400 -0.005 0.000 0.928 234 E CB 0.109 29.803 29.700 -0.010 0.000 0.937 234 E HN 1.101 nan 8.360 nan 0.000 0.446 235 G N 3.173 111.972 108.800 -0.001 0.000 2.148 235 G HA2 -0.290 3.642 3.960 -0.046 0.000 0.254 235 G HA3 -0.290 3.642 3.960 -0.046 0.000 0.254 235 G C -0.120 174.781 174.900 0.002 0.000 0.981 235 G CA 0.562 45.661 45.100 -0.001 0.000 0.670 235 G HN 0.578 nan 8.290 nan 0.000 0.528 236 E N -0.040 120.163 120.200 0.006 0.000 2.281 236 E HA 0.500 4.822 4.350 -0.046 0.000 0.262 236 E C -2.535 174.075 176.600 0.016 0.000 0.933 236 E CA -2.324 54.081 56.400 0.009 0.000 0.809 236 E CB 1.486 31.192 29.700 0.010 0.000 1.242 236 E HN 0.052 nan 8.360 nan 0.000 0.418 237 P HA -0.079 nan 4.420 nan 0.000 0.262 237 P C -0.872 176.451 177.300 0.038 0.000 1.182 237 P CA 0.372 63.487 63.100 0.026 0.000 0.761 237 P CB 0.356 32.072 31.700 0.026 0.000 0.795 238 E N 3.057 123.279 120.200 0.038 0.000 2.299 238 E HA 0.023 4.345 4.350 -0.046 0.000 0.272 238 E C -0.548 176.093 176.600 0.069 0.000 1.043 238 E CA -0.040 56.388 56.400 0.047 0.000 0.895 238 E CB 0.299 30.020 29.700 0.034 0.000 1.011 238 E HN 0.385 nan 8.360 nan 0.000 0.432 239 E N 5.185 125.443 120.200 0.097 0.000 2.235 239 E HA 0.214 4.536 4.350 -0.046 0.000 0.252 239 E C -0.501 176.168 176.600 0.115 0.000 0.886 239 E CA -0.498 55.992 56.400 0.150 0.000 0.767 239 E CB 1.291 31.131 29.700 0.233 0.000 1.205 239 E HN 0.498 nan 8.360 nan 0.000 0.421 240 L N 2.898 124.158 121.223 0.061 0.000 2.525 240 L HA 0.063 4.375 4.340 -0.046 0.000 0.278 240 L C 0.727 177.435 176.870 -0.269 0.000 1.218 240 L CA 0.445 55.267 54.840 -0.029 0.000 0.878 240 L CB 0.177 42.257 42.059 0.033 0.000 1.127 240 L HN 0.548 nan 8.230 nan 0.000 0.492 241 M N 6.045 125.364 119.600 -0.469 0.000 2.775 241 M HA 0.318 4.771 4.480 -0.046 0.000 0.313 241 M C -0.741 175.298 176.300 -0.436 0.000 1.429 241 M CA -0.320 54.300 55.300 -1.133 0.000 1.494 241 M CB -0.133 32.087 32.600 -0.633 0.000 1.274 241 M HN 0.456 nan 8.290 nan 0.000 0.491 242 V N 0.747 120.440 119.914 -0.369 0.000 3.078 242 V HA 0.573 4.665 4.120 -0.046 0.000 0.311 242 V C -0.365 175.719 176.094 -0.017 0.000 1.138 242 V CA -0.918 61.341 62.300 -0.069 0.000 1.007 242 V CB 1.949 33.867 31.823 0.158 0.000 1.045 242 V HN 0.722 nan 8.190 nan 0.000 0.432 243 D N 2.197 122.626 120.400 0.048 0.000 2.699 243 D HA -0.152 4.460 4.640 -0.046 0.000 0.239 243 D C 0.223 176.367 176.300 -0.259 0.000 1.136 243 D CA 1.392 55.479 54.000 0.144 0.000 0.668 243 D CB -0.902 39.976 40.800 0.129 0.000 1.060 243 D HN 1.072 nan 8.370 nan 0.000 0.429 244 N N 0.422 118.891 118.700 -0.385 0.000 3.052 244 N HA 0.078 4.790 4.740 -0.046 0.000 0.302 244 N C -0.122 175.048 175.510 -0.568 0.000 1.332 244 N CA -0.560 51.843 53.050 -1.079 0.000 1.129 244 N CB -0.435 37.634 38.487 -0.696 0.000 1.436 244 N HN 0.417 nan 8.380 nan 0.000 0.536 245 W N -0.544 120.614 121.300 -0.236 0.000 2.761 245 W HA 0.543 5.174 4.660 -0.048 0.000 0.340 245 W C -0.519 176.162 176.519 0.268 0.000 1.072 245 W CA -1.077 56.337 57.345 0.117 0.000 1.215 245 W CB 0.765 30.278 29.460 0.089 0.000 1.420 245 W HN -0.117 nan 8.180 nan 0.000 0.519 246 R N 4.060 124.825 120.500 0.442 0.000 2.368 246 R HA 0.410 4.723 4.340 -0.046 0.000 0.302 246 R C -2.118 174.346 176.300 0.274 0.000 1.002 246 R CA -1.503 54.729 56.100 0.220 0.000 0.929 246 R CB 1.577 32.024 30.300 0.244 0.000 1.073 246 R HN 0.187 nan 8.270 nan 0.000 0.464 247 P HA 0.070 nan 4.420 nan 0.000 0.274 247 P C -0.944 176.411 177.300 0.091 0.000 1.256 247 P CA -0.326 62.925 63.100 0.252 0.000 0.795 247 P CB 0.617 32.405 31.700 0.146 0.000 1.038 248 A N 1.823 124.682 122.820 0.064 0.000 2.540 248 A HA 0.102 4.395 4.320 -0.046 0.000 0.239 248 A C 0.516 178.080 177.584 -0.033 0.000 1.061 248 A CA 0.238 52.261 52.037 -0.022 0.000 0.758 248 A CB -0.457 18.525 19.000 -0.029 0.000 0.991 248 A HN 0.436 nan 8.150 nan 0.000 0.502 249 Q N 0.960 120.727 119.800 -0.055 0.000 2.241 249 Q HA 0.466 4.778 4.340 -0.046 0.000 0.262 249 Q C -2.521 173.452 176.000 -0.046 0.000 1.014 249 Q CA -2.121 53.659 55.803 -0.039 0.000 0.885 249 Q CB 0.205 28.933 28.738 -0.016 0.000 1.311 249 Q HN 0.476 nan 8.270 nan 0.000 0.461 250 P HA -0.034 nan 4.420 nan 0.000 0.264 250 P C 0.488 177.768 177.300 -0.032 0.000 1.193 250 P CA -0.018 63.063 63.100 -0.032 0.000 0.763 250 P CB 0.451 32.138 31.700 -0.021 0.000 0.810 251 L N 4.277 125.471 121.223 -0.049 0.000 2.109 251 L HA -0.089 4.223 4.340 -0.046 0.000 0.207 251 L C 1.105 177.967 176.870 -0.013 0.000 1.086 251 L CA 1.581 56.388 54.840 -0.056 0.000 0.760 251 L CB -0.777 41.234 42.059 -0.079 0.000 0.910 251 L HN 0.418 nan 8.230 nan 0.000 0.437 252 K N -0.873 119.521 120.400 -0.009 0.000 1.844 252 K HA -0.378 3.914 4.320 -0.046 0.000 0.160 252 K C 0.388 176.995 176.600 0.012 0.000 1.448 252 K CA 1.798 58.088 56.287 0.005 0.000 0.446 252 K CB -1.249 31.261 32.500 0.018 0.000 0.635 252 K HN 0.393 nan 8.250 nan 0.000 0.848 253 N N 1.945 120.659 118.700 0.025 0.000 3.083 253 N HA 0.135 4.847 4.740 -0.046 0.000 0.260 253 N C -1.130 174.407 175.510 0.045 0.000 1.163 253 N CA -0.053 53.014 53.050 0.028 0.000 1.060 253 N CB 0.241 38.744 38.487 0.027 0.000 1.345 253 N HN 0.163 nan 8.380 nan 0.000 0.515 254 R N 0.999 121.526 120.500 0.045 0.000 2.740 254 R HA 0.344 4.656 4.340 -0.046 0.000 0.273 254 R C -1.125 175.205 176.300 0.051 0.000 0.998 254 R CA -0.671 55.473 56.100 0.073 0.000 0.900 254 R CB 2.329 32.696 30.300 0.111 0.000 1.223 254 R HN 0.326 nan 8.270 nan 0.000 0.466 255 Q N 1.594 121.439 119.800 0.075 0.000 2.353 255 Q HA 0.475 4.787 4.340 -0.046 0.000 0.268 255 Q C -0.823 175.237 176.000 0.099 0.000 1.045 255 Q CA -0.687 55.151 55.803 0.058 0.000 0.811 255 Q CB 2.768 31.536 28.738 0.050 0.000 1.305 255 Q HN 0.432 nan 8.270 nan 0.000 0.447 256 I N 3.097 123.711 120.570 0.074 0.000 2.325 256 I HA 0.241 4.384 4.170 -0.046 0.000 0.291 256 I C -0.099 176.112 176.117 0.156 0.000 1.019 256 I CA -0.580 60.803 61.300 0.138 0.000 1.302 256 I CB 0.566 38.590 38.000 0.040 0.000 1.401 256 I HN 0.218 nan 8.210 nan 0.000 0.485 257 K N 5.187 125.707 120.400 0.201 0.000 2.130 257 K HA 0.712 5.004 4.320 -0.046 0.000 0.268 257 K C -0.491 176.207 176.600 0.164 0.000 0.983 257 K CA -0.536 55.831 56.287 0.133 0.000 0.893 257 K CB 2.112 34.664 32.500 0.087 0.000 1.066 257 K HN 0.648 nan 8.250 nan 0.000 0.450 258 A N 0.807 123.632 122.820 0.009 0.000 2.325 258 A HA 0.354 4.646 4.320 -0.046 0.000 0.333 258 A C 0.785 178.183 177.584 -0.311 0.000 1.155 258 A CA -0.433 51.459 52.037 -0.242 0.000 0.814 258 A CB 0.683 19.349 19.000 -0.556 0.000 1.206 258 A HN 0.714 nan 8.150 nan 0.000 0.482 259 S N 0.465 115.865 115.700 -0.501 0.000 2.575 259 S HA 0.346 4.788 4.470 -0.046 0.000 0.215 259 S C 0.176 174.775 174.600 -0.000 0.000 0.966 259 S CA 0.155 58.125 58.200 -0.383 0.000 0.911 259 S CB -0.748 61.790 63.200 -1.104 0.000 0.780 259 S HN 1.010 nan 8.310 nan 0.000 0.514 260 F N -0.571 119.312 119.950 -0.111 0.000 2.691 260 F HA 0.805 5.304 4.527 -0.047 0.000 0.334 260 F C -0.042 175.555 175.800 -0.338 0.000 1.107 260 F CA -1.581 56.278 58.000 -0.234 0.000 0.991 260 F CB 0.247 39.087 39.000 -0.266 0.000 1.400 260 F HN -0.261 nan 8.300 nan 0.000 0.503 261 K N 0.000 120.286 120.400 -0.190 0.000 2.780 261 K HA 0.000 4.292 4.320 -0.046 0.000 0.191 261 K CA 0.000 56.150 56.287 -0.229 0.000 0.838 261 K CB 0.000 32.543 32.500 0.071 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543