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 2baj_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHHSQERPTF YRQELXXXIW EVPERYQNLS PVGSGAYGSV CAAFDTKTGL DATA SEQUENCE RVAVKKLSRP FQSIIHAKRT YRELRLLKHM KHENVIGLLD VFTPARSLEE DATA SEQUENCE FNDVYLVTHL MGADLNXXXX XXXXXXDHVQ FLIYQILRGL KYIHSADIIH DATA SEQUENCE RDLKPSNLAV NEDCELKILD FGLARHTDDE MTGYVATRWY RAPEIMLNXX DATA SEQUENCE XXNQTVDIWS VGCIMAELLT GRTLFPGTDH IDQLKLILRL VGTPGAELLK DATA SEQUENCE KISSESXRNY IQSLTQMPKM NFANVFIGAN PLAVDLLEKM LVLDSDKRIT DATA SEQUENCE AAQALAHAYF AQYHDPDDEP VADPYDQSFE SRDLLIDEWK SLTYDEVISF DATA SEQUENCE VPPPL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.388 175.328 0.100 0.000 0.993 -1 H CA 0.000 56.097 56.048 0.083 0.000 1.023 -1 H CB 0.000 29.814 29.762 0.086 0.000 1.292 0 H N 2.294 121.167 119.070 -0.328 0.000 3.046 0 H HA 0.108 4.662 4.556 -0.002 0.000 0.363 0 H C 0.201 175.420 175.328 -0.182 0.000 1.203 0 H CA -0.250 55.690 56.048 -0.179 0.000 1.169 0 H CB 1.423 31.148 29.762 -0.061 0.000 1.851 0 H HN 0.860 nan 8.280 nan 0.000 0.546 1 H N 1.979 120.921 119.070 -0.213 0.000 2.297 1 H HA -0.223 4.332 4.556 -0.001 0.000 0.289 1 H C 2.177 177.590 175.328 0.142 0.000 1.105 1 H CA 3.193 59.218 56.048 -0.038 0.000 1.219 1 H CB -0.095 29.640 29.762 -0.045 0.000 1.351 1 H HN 0.600 nan 8.280 nan 0.000 0.481 2 S N 0.236 116.248 115.700 0.521 0.000 2.419 2 S HA -0.198 4.271 4.470 -0.002 0.000 0.235 2 S C 1.715 176.475 174.600 0.266 0.000 1.019 2 S CA 1.289 59.684 58.200 0.326 0.000 0.982 2 S CB -0.240 63.123 63.200 0.272 0.000 0.789 2 S HN 0.580 nan 8.310 nan 0.000 0.490 3 Q N 0.136 120.058 119.800 0.205 0.000 2.482 3 Q HA 0.120 4.459 4.340 -0.002 0.000 0.209 3 Q C 1.134 177.229 176.000 0.159 0.000 0.961 3 Q CA 0.622 56.526 55.803 0.168 0.000 0.945 3 Q CB 0.034 28.903 28.738 0.219 0.000 1.012 3 Q HN 0.554 nan 8.270 nan 0.000 0.515 4 E N 0.135 120.406 120.200 0.118 0.000 2.511 4 E HA 0.125 4.473 4.350 -0.002 0.000 0.209 4 E C -0.015 176.626 176.600 0.068 0.000 0.986 4 E CA 0.095 56.545 56.400 0.084 0.000 0.974 4 E CB 0.727 30.445 29.700 0.029 0.000 1.030 4 E HN 0.119 nan 8.360 nan 0.000 0.490 5 R N 2.452 123.010 120.500 0.097 0.000 2.247 5 R HA 0.221 4.560 4.340 -0.002 0.000 0.329 5 R C -2.324 174.050 176.300 0.124 0.000 1.014 5 R CA -1.697 54.453 56.100 0.083 0.000 0.907 5 R CB 1.141 31.487 30.300 0.077 0.000 1.146 5 R HN -0.137 nan 8.270 nan 0.000 0.499 6 P HA -0.015 nan 4.420 nan 0.000 0.264 6 P C 0.143 177.508 177.300 0.108 0.000 1.537 6 P CA 0.363 63.540 63.100 0.127 0.000 1.189 6 P CB 0.929 32.681 31.700 0.087 0.000 1.687 7 T N 1.416 116.051 114.554 0.135 0.000 2.975 7 T HA 0.226 4.575 4.350 -0.002 0.000 0.257 7 T C 0.100 174.759 174.700 -0.068 0.000 1.003 7 T CA -0.131 61.958 62.100 -0.019 0.000 0.932 7 T CB -0.195 68.583 68.868 -0.149 0.000 1.087 7 T HN -0.063 nan 8.240 nan 0.000 0.512 8 F N 3.446 123.405 119.950 0.016 0.000 2.420 8 F HA 0.485 5.011 4.527 -0.002 0.000 0.352 8 F C 0.080 175.937 175.800 0.095 0.000 1.108 8 F CA -1.136 56.862 58.000 -0.004 0.000 1.162 8 F CB 0.474 39.450 39.000 -0.040 0.000 1.118 8 F HN 0.251 nan 8.300 nan 0.000 0.510 9 Y N 1.490 121.856 120.300 0.111 0.000 2.650 9 Y HA 0.800 5.349 4.550 -0.002 0.000 0.331 9 Y C -0.890 175.098 175.900 0.146 0.000 1.082 9 Y CA -1.882 56.282 58.100 0.107 0.000 1.171 9 Y CB 1.247 39.738 38.460 0.052 0.000 1.326 9 Y HN 0.538 nan 8.280 nan 0.000 0.513 10 R N 2.027 122.672 120.500 0.242 0.000 2.538 10 R HA 0.451 4.790 4.340 -0.002 0.000 0.292 10 R C -1.896 174.538 176.300 0.223 0.000 1.008 10 R CA -0.576 55.614 56.100 0.151 0.000 0.896 10 R CB 1.813 32.204 30.300 0.151 0.000 1.187 10 R HN 1.044 nan 8.270 nan 0.000 0.440 11 Q N 2.007 121.925 119.800 0.197 0.000 2.421 11 Q HA 0.358 4.697 4.340 -0.002 0.000 0.280 11 Q C -1.476 174.643 176.000 0.198 0.000 1.085 11 Q CA -1.140 54.781 55.803 0.197 0.000 0.807 11 Q CB 2.384 31.248 28.738 0.210 0.000 1.405 11 Q HN 0.596 nan 8.270 nan 0.000 0.419 12 E N 1.913 122.206 120.200 0.156 0.000 2.216 12 E HA 0.692 5.041 4.350 -0.002 0.000 0.279 12 E C -1.562 175.108 176.600 0.116 0.000 0.997 12 E CA -0.445 56.053 56.400 0.164 0.000 0.817 12 E CB 1.220 30.992 29.700 0.121 0.000 1.096 12 E HN 0.635 nan 8.360 nan 0.000 0.393 18 W N 4.881 126.258 121.300 0.127 0.000 2.338 18 W HA 0.610 5.268 4.660 -0.002 0.000 0.307 18 W C 0.081 176.644 176.519 0.074 0.000 1.167 18 W CA -0.244 57.217 57.345 0.194 0.000 1.208 18 W CB 0.922 30.479 29.460 0.163 0.000 1.228 18 W HN 0.328 nan 8.180 nan 0.000 0.499 19 E N 3.056 123.393 120.200 0.228 0.000 2.114 19 E HA 0.464 4.813 4.350 -0.002 0.000 0.266 19 E C -0.709 175.883 176.600 -0.014 0.000 0.896 19 E CA -0.884 55.570 56.400 0.090 0.000 0.750 19 E CB 1.527 31.315 29.700 0.146 0.000 1.121 19 E HN 0.277 nan 8.360 nan 0.000 0.413 20 V N 0.060 119.862 119.914 -0.187 0.000 3.007 20 V HA 0.612 4.731 4.120 -0.002 0.000 0.311 20 V C -2.932 172.692 176.094 -0.784 0.000 1.120 20 V CA -3.163 58.880 62.300 -0.428 0.000 0.980 20 V CB 1.929 33.656 31.823 -0.160 0.000 1.033 20 V HN 0.333 nan 8.190 nan 0.000 0.429 21 P HA 0.145 nan 4.420 nan 0.000 0.268 21 P C 0.628 177.730 177.300 -0.330 0.000 1.208 21 P CA 0.222 62.717 63.100 -1.008 0.000 0.777 21 P CB 0.370 31.416 31.700 -1.090 0.000 0.875 22 E N 3.279 123.390 120.200 -0.148 0.000 2.347 22 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 22 E C 1.495 178.057 176.600 -0.063 0.000 1.008 22 E CA 0.444 56.875 56.400 0.052 0.000 0.852 22 E CB -0.425 29.256 29.700 -0.032 0.000 0.783 22 E HN 0.403 nan 8.360 nan 0.000 0.505 23 R N 0.437 120.780 120.500 -0.262 0.000 2.152 23 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 23 R C -0.102 176.039 176.300 -0.265 0.000 1.117 23 R CA 0.780 56.671 56.100 -0.347 0.000 0.981 23 R CB -0.468 29.474 30.300 -0.597 0.000 0.870 23 R HN 0.129 nan 8.270 nan 0.000 0.451 24 Y N 2.176 122.477 120.300 0.001 0.000 2.454 24 Y HA 0.362 4.910 4.550 -0.003 0.000 0.345 24 Y C 0.178 176.190 175.900 0.187 0.000 0.970 24 Y CA -0.883 57.252 58.100 0.058 0.000 1.204 24 Y CB 0.885 39.357 38.460 0.020 0.000 1.122 24 Y HN 0.027 nan 8.280 nan 0.000 0.514 25 Q N 0.949 120.945 119.800 0.328 0.000 2.495 25 Q HA 0.339 4.678 4.340 -0.002 0.000 0.283 25 Q C -0.050 176.083 176.000 0.221 0.000 1.097 25 Q CA -1.146 54.812 55.803 0.259 0.000 0.836 25 Q CB 1.367 30.211 28.738 0.177 0.000 1.426 25 Q HN 0.726 nan 8.270 nan 0.000 0.459 26 N N -0.615 118.170 118.700 0.141 0.000 2.727 26 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 26 N C -0.912 174.637 175.510 0.066 0.000 1.048 26 N CA 0.059 53.162 53.050 0.088 0.000 0.714 26 N CB -1.302 37.235 38.487 0.085 0.000 0.959 26 N HN 0.253 nan 8.380 nan 0.000 0.544 27 L N 0.131 121.383 121.223 0.048 0.000 2.485 27 L HA 0.298 4.637 4.340 -0.002 0.000 0.275 27 L C 0.751 177.561 176.870 -0.101 0.000 1.207 27 L CA 0.902 55.706 54.840 -0.060 0.000 0.855 27 L CB 1.072 43.042 42.059 -0.149 0.000 1.114 27 L HN 0.276 nan 8.230 nan 0.000 0.485 28 S N 3.781 119.399 115.700 -0.137 0.000 2.689 28 S HA 0.547 5.016 4.470 -0.002 0.000 0.274 28 S C -2.745 171.786 174.600 -0.115 0.000 1.176 28 S CA -1.133 57.010 58.200 -0.097 0.000 1.014 28 S CB 1.248 64.427 63.200 -0.034 0.000 1.071 28 S HN 0.271 nan 8.310 nan 0.000 0.478 29 P HA 0.119 nan 4.420 nan 0.000 0.268 29 P C 0.563 177.847 177.300 -0.026 0.000 1.204 29 P CA -0.206 62.840 63.100 -0.090 0.000 0.768 29 P CB 0.650 32.313 31.700 -0.062 0.000 0.842 30 V N 0.264 120.186 119.914 0.014 0.000 3.398 30 V HA 0.672 4.791 4.120 -0.002 0.000 0.298 30 V C 0.488 176.598 176.094 0.028 0.000 1.496 30 V CA 0.326 62.647 62.300 0.033 0.000 1.044 30 V CB 0.019 31.885 31.823 0.072 0.000 0.880 30 V HN 0.703 nan 8.190 nan 0.000 0.443 31 G N -1.100 107.731 108.800 0.051 0.000 2.384 31 G HA2 0.511 4.470 3.960 -0.002 0.000 0.300 31 G HA3 0.511 4.470 3.960 -0.002 0.000 0.300 31 G C -1.410 173.539 174.900 0.082 0.000 1.582 31 G CA 0.225 45.345 45.100 0.033 0.000 0.875 31 G HN 0.334 nan 8.290 nan 0.000 0.628 32 S N -1.374 114.355 115.700 0.047 0.000 2.547 32 S HA 0.950 5.419 4.470 -0.002 0.000 0.270 32 S C 0.130 174.742 174.600 0.019 0.000 1.150 32 S CA 0.258 58.490 58.200 0.053 0.000 0.850 32 S CB 1.849 65.078 63.200 0.049 0.000 1.118 32 S HN 2.109 nan 8.310 nan 0.000 0.461 33 G N 0.292 109.098 108.800 0.010 0.000 2.634 33 G HA2 0.614 4.573 3.960 -0.002 0.000 0.309 33 G HA3 0.614 4.573 3.960 -0.002 0.000 0.309 33 G C 0.415 175.278 174.900 -0.060 0.000 1.299 33 G CA 0.109 45.199 45.100 -0.016 0.000 0.798 33 G HN 0.948 nan 8.290 nan 0.000 0.490 34 A N -1.383 121.366 122.820 -0.119 0.000 2.067 34 A HA 0.173 4.492 4.320 -0.002 0.000 0.219 34 A C 1.584 178.977 177.584 -0.320 0.000 1.158 34 A CA 1.541 53.435 52.037 -0.238 0.000 0.661 34 A CB -0.433 18.361 19.000 -0.344 0.000 0.801 34 A HN 0.573 nan 8.150 nan 0.000 0.452 35 Y N -1.209 119.024 120.300 -0.111 0.000 2.449 35 Y HA 0.426 4.976 4.550 -0.001 0.000 0.254 35 Y C 1.357 177.108 175.900 -0.248 0.000 1.140 35 Y CA 0.222 58.201 58.100 -0.201 0.000 1.272 35 Y CB 0.515 38.900 38.460 -0.126 0.000 1.114 35 Y HN 0.428 nan 8.280 nan 0.000 0.525 36 G N -1.286 107.479 108.800 -0.057 0.000 2.343 36 G HA2 0.355 4.314 3.960 -0.002 0.000 0.289 36 G HA3 0.355 4.314 3.960 -0.002 0.000 0.289 36 G C -1.401 173.487 174.900 -0.019 0.000 1.295 36 G CA -0.823 44.209 45.100 -0.114 0.000 0.869 36 G HN -0.158 nan 8.290 nan 0.000 0.522 37 S N -1.771 113.933 115.700 0.006 0.000 2.599 37 S HA 0.834 5.303 4.470 -0.002 0.000 0.287 37 S C -0.748 174.038 174.600 0.310 0.000 1.105 37 S CA -0.577 57.744 58.200 0.202 0.000 0.899 37 S CB 2.043 65.484 63.200 0.403 0.000 1.100 37 S HN 1.085 nan 8.310 nan 0.000 0.482 38 V N 1.324 121.437 119.914 0.331 0.000 2.638 38 V HA 0.506 4.625 4.120 -0.002 0.000 0.306 38 V C -0.698 175.505 176.094 0.182 0.000 1.052 38 V CA -0.653 61.831 62.300 0.308 0.000 0.885 38 V CB 1.443 33.430 31.823 0.274 0.000 0.999 38 V HN 1.017 nan 8.190 nan 0.000 0.424 39 C N 3.311 122.646 119.300 0.058 0.000 2.493 39 C HA 0.879 5.338 4.460 -0.002 0.000 0.326 39 C C 0.888 175.857 174.990 -0.034 0.000 1.200 39 C CA -0.702 58.232 59.018 -0.140 0.000 1.739 39 C CB 1.297 28.739 27.740 -0.498 0.000 2.300 39 C HN 1.038 nan 8.230 nan 0.000 0.500 40 A N 1.916 124.727 122.820 -0.015 0.000 2.313 40 A HA 0.876 5.195 4.320 -0.002 0.000 0.261 40 A C 0.074 177.666 177.584 0.014 0.000 1.090 40 A CA 0.379 52.427 52.037 0.019 0.000 0.807 40 A CB 0.310 19.337 19.000 0.045 0.000 1.055 40 A HN 1.845 nan 8.150 nan 0.000 0.492 41 A N -0.626 122.234 122.820 0.066 0.000 2.544 41 A HA 0.587 4.906 4.320 -0.002 0.000 0.291 41 A C -1.490 176.220 177.584 0.211 0.000 1.055 41 A CA -0.436 51.674 52.037 0.122 0.000 0.651 41 A CB 0.285 19.344 19.000 0.098 0.000 1.296 41 A HN 1.698 nan 8.150 nan 0.000 0.431 42 F N 1.123 121.135 119.950 0.103 0.000 2.482 42 F HA 0.611 5.137 4.527 -0.001 0.000 0.331 42 F C -0.542 175.355 175.800 0.161 0.000 1.115 42 F CA -0.430 57.634 58.000 0.107 0.000 0.955 42 F CB 1.567 40.607 39.000 0.066 0.000 1.136 42 F HN 0.570 nan 8.300 nan 0.000 0.452 43 D N 3.570 123.695 120.400 -0.458 0.000 2.359 43 D HA 0.140 4.779 4.640 -0.002 0.000 0.230 43 D C 1.053 176.994 176.300 -0.599 0.000 1.118 43 D CA -0.040 53.783 54.000 -0.295 0.000 0.844 43 D CB 1.530 42.270 40.800 -0.100 0.000 1.059 43 D HN 0.676 nan 8.370 nan 0.000 0.493 44 T N 1.215 115.636 114.554 -0.222 0.000 2.951 44 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 44 T C 1.657 176.308 174.700 -0.082 0.000 1.073 44 T CA 0.691 62.781 62.100 -0.017 0.000 1.134 44 T CB 0.036 68.967 68.868 0.104 0.000 0.884 44 T HN 0.319 nan 8.240 nan 0.000 0.479 45 K N 1.280 121.585 120.400 -0.158 0.000 1.985 45 K HA -0.124 4.195 4.320 -0.002 0.000 0.210 45 K C 2.540 179.077 176.600 -0.104 0.000 1.047 45 K CA 2.018 58.229 56.287 -0.126 0.000 0.932 45 K CB -0.473 31.928 32.500 -0.165 0.000 0.716 45 K HN 0.608 nan 8.250 nan 0.000 0.439 46 T N -3.095 111.372 114.554 -0.144 0.000 3.014 46 T HA 0.121 4.470 4.350 -0.002 0.000 0.263 46 T C 1.422 176.054 174.700 -0.113 0.000 1.078 46 T CA 0.792 62.828 62.100 -0.106 0.000 1.135 46 T CB 0.097 68.909 68.868 -0.093 0.000 0.895 46 T HN 0.442 nan 8.240 nan 0.000 0.480 47 G N 1.132 109.792 108.800 -0.234 0.000 2.159 47 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.256 47 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.256 47 G C -0.066 174.679 174.900 -0.258 0.000 0.977 47 G CA 0.290 45.291 45.100 -0.166 0.000 0.652 47 G HN 0.598 nan 8.290 nan 0.000 0.531 48 L N -0.659 120.345 121.223 -0.365 0.000 2.332 48 L HA 0.691 5.030 4.340 -0.002 0.000 0.269 48 L C 1.072 177.811 176.870 -0.218 0.000 1.016 48 L CA -1.255 53.500 54.840 -0.142 0.000 0.809 48 L CB 1.306 43.365 42.059 -0.000 0.000 1.280 48 L HN 0.056 nan 8.230 nan 0.000 0.447 49 R N 0.233 120.759 120.500 0.044 0.000 2.457 49 R HA 0.644 4.983 4.340 -0.002 0.000 0.284 49 R C -0.985 175.348 176.300 0.055 0.000 1.024 49 R CA -0.418 55.743 56.100 0.102 0.000 1.025 49 R CB 1.762 32.177 30.300 0.191 0.000 1.063 49 R HN 0.480 nan 8.270 nan 0.000 0.493 50 V N -1.564 118.374 119.914 0.040 0.000 3.159 50 V HA 0.902 5.021 4.120 -0.002 0.000 0.308 50 V C -1.020 175.071 176.094 -0.005 0.000 1.190 50 V CA -1.138 61.154 62.300 -0.012 0.000 1.037 50 V CB 1.914 33.696 31.823 -0.068 0.000 1.060 50 V HN 0.852 nan 8.190 nan 0.000 0.437 51 A N 1.294 124.094 122.820 -0.033 0.000 2.337 51 A HA 0.976 5.295 4.320 -0.002 0.000 0.331 51 A C -0.737 176.811 177.584 -0.059 0.000 1.137 51 A CA -0.769 51.253 52.037 -0.025 0.000 0.807 51 A CB 1.813 20.799 19.000 -0.024 0.000 1.250 51 A HN 1.689 nan 8.150 nan 0.000 0.468 52 V N 1.261 121.184 119.914 0.016 0.000 2.623 52 V HA 0.425 4.544 4.120 -0.002 0.000 0.304 52 V C -0.335 175.885 176.094 0.211 0.000 1.054 52 V CA -0.697 61.651 62.300 0.080 0.000 0.882 52 V CB 1.706 33.661 31.823 0.221 0.000 1.002 52 V HN 0.920 nan 8.190 nan 0.000 0.424 53 K N 3.621 124.035 120.400 0.023 0.000 2.293 53 K HA 0.447 4.766 4.320 -0.002 0.000 0.267 53 K C -0.366 176.045 176.600 -0.315 0.000 1.010 53 K CA -0.635 55.618 56.287 -0.056 0.000 0.875 53 K CB 1.083 33.501 32.500 -0.136 0.000 1.106 53 K HN 0.668 nan 8.250 nan 0.000 0.450 54 K N 6.205 126.259 120.400 -0.576 0.000 2.267 54 K HA 0.138 4.457 4.320 -0.002 0.000 0.282 54 K C -0.309 175.894 176.600 -0.661 0.000 1.078 54 K CA -0.708 54.939 56.287 -1.066 0.000 0.903 54 K CB 0.513 32.003 32.500 -1.683 0.000 1.111 54 K HN 0.467 nan 8.250 nan 0.000 0.475 55 L N 2.738 123.601 121.223 -0.599 0.000 2.485 55 L HA 0.012 4.351 4.340 -0.002 0.000 0.275 55 L C 0.622 177.194 176.870 -0.497 0.000 1.207 55 L CA 0.705 55.264 54.840 -0.468 0.000 0.855 55 L CB 0.994 42.778 42.059 -0.458 0.000 1.114 55 L HN 0.652 nan 8.230 nan 0.000 0.485 56 S N 4.769 120.210 115.700 -0.432 0.000 2.422 56 S HA 0.336 4.805 4.470 -0.002 0.000 0.298 56 S C 0.280 174.593 174.600 -0.478 0.000 1.118 56 S CA -0.570 57.384 58.200 -0.410 0.000 1.083 56 S CB -0.165 62.843 63.200 -0.320 0.000 0.971 56 S HN 0.610 nan 8.310 nan 0.000 0.478 57 R N 2.990 123.275 120.500 -0.358 0.000 3.205 57 R HA -0.103 4.235 4.340 -0.002 0.000 0.249 57 R C -2.088 174.010 176.300 -0.337 0.000 0.937 57 R CA 0.582 56.525 56.100 -0.262 0.000 0.641 57 R CB -1.783 28.438 30.300 -0.131 0.000 1.114 57 R HN 0.561 nan 8.270 nan 0.000 0.451 58 P HA -0.157 nan 4.420 nan 0.000 0.222 58 P C 0.325 177.103 177.300 -0.870 0.000 1.147 58 P CA 1.386 64.010 63.100 -0.793 0.000 0.790 58 P CB 0.097 31.123 31.700 -1.123 0.000 0.780 59 F N -0.889 119.015 119.950 -0.076 0.000 2.881 59 F HA 0.388 4.914 4.527 -0.002 0.000 0.343 59 F C 2.026 177.830 175.800 0.005 0.000 1.233 59 F CA -0.475 57.510 58.000 -0.026 0.000 1.262 59 F CB -0.196 38.756 39.000 -0.080 0.000 0.980 59 F HN -0.149 nan 8.300 nan 0.000 0.506 60 Q N 0.532 120.406 119.800 0.123 0.000 2.259 60 Q HA 0.095 4.434 4.340 -0.002 0.000 0.201 60 Q C 0.614 176.658 176.000 0.072 0.000 0.938 60 Q CA 0.647 56.510 55.803 0.099 0.000 0.872 60 Q CB 0.577 29.373 28.738 0.096 0.000 0.971 60 Q HN 0.413 nan 8.270 nan 0.000 0.494 61 S N -1.593 114.139 115.700 0.054 0.000 2.671 61 S HA 0.349 4.818 4.470 -0.002 0.000 0.299 61 S C 0.655 175.270 174.600 0.026 0.000 1.116 61 S CA -0.834 57.359 58.200 -0.012 0.000 0.912 61 S CB 0.787 63.890 63.200 -0.162 0.000 1.130 61 S HN 0.267 nan 8.310 nan 0.000 0.501 62 I N 0.559 121.143 120.570 0.024 0.000 2.439 62 I HA -0.105 4.064 4.170 -0.002 0.000 0.251 62 I C 1.402 177.477 176.117 -0.069 0.000 1.139 62 I CA 0.715 62.041 61.300 0.044 0.000 1.438 62 I CB -0.110 37.955 38.000 0.108 0.000 1.085 62 I HN 0.602 nan 8.210 nan 0.000 0.427 63 I N 0.424 120.942 120.570 -0.086 0.000 2.099 63 I HA -0.362 3.807 4.170 -0.002 0.000 0.239 63 I C 2.401 178.489 176.117 -0.049 0.000 1.066 63 I CA 1.949 63.192 61.300 -0.095 0.000 1.324 63 I CB -1.969 35.973 38.000 -0.096 0.000 1.037 63 I HN 0.341 nan 8.210 nan 0.000 0.401 64 H N 0.324 119.376 119.070 -0.030 0.000 2.353 64 H HA -0.086 4.469 4.556 -0.002 0.000 0.300 64 H C 2.246 177.479 175.328 -0.158 0.000 1.090 64 H CA 1.086 57.097 56.048 -0.062 0.000 1.327 64 H CB 0.118 29.826 29.762 -0.090 0.000 1.383 64 H HN 0.386 nan 8.280 nan 0.000 0.508 65 A N 1.135 123.959 122.820 0.006 0.000 1.877 65 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 65 A C 2.164 179.663 177.584 -0.142 0.000 1.186 65 A CA 1.764 53.828 52.037 0.045 0.000 0.620 65 A CB -0.384 18.762 19.000 0.242 0.000 0.822 65 A HN 0.311 nan 8.150 nan 0.000 0.443 66 K N -0.562 119.516 120.400 -0.538 0.000 2.062 66 K HA -0.117 4.202 4.320 -0.002 0.000 0.205 66 K C 2.347 178.732 176.600 -0.357 0.000 1.051 66 K CA 1.240 56.959 56.287 -0.947 0.000 0.941 66 K CB -0.187 31.653 32.500 -1.101 0.000 0.719 66 K HN 0.424 nan 8.250 nan 0.000 0.440 67 R N 0.038 120.404 120.500 -0.222 0.000 2.105 67 R HA -0.122 4.217 4.340 -0.002 0.000 0.239 67 R C 1.760 177.987 176.300 -0.122 0.000 1.135 67 R CA 2.039 58.053 56.100 -0.143 0.000 0.967 67 R CB -0.365 29.857 30.300 -0.131 0.000 0.861 67 R HN 0.163 nan 8.270 nan 0.000 0.442 68 T N 0.002 114.488 114.554 -0.114 0.000 2.708 68 T HA -0.194 4.155 4.350 -0.002 0.000 0.266 68 T C 1.314 176.010 174.700 -0.005 0.000 1.037 68 T CA 1.571 63.604 62.100 -0.112 0.000 1.146 68 T CB -0.424 68.310 68.868 -0.223 0.000 0.865 68 T HN 0.392 nan 8.240 nan 0.000 0.435 69 Y N 2.139 122.402 120.300 -0.063 0.000 2.200 69 Y HA -0.029 4.521 4.550 -0.001 0.000 0.290 69 Y C 2.630 178.439 175.900 -0.152 0.000 1.137 69 Y CA 1.319 59.393 58.100 -0.043 0.000 1.163 69 Y CB -0.246 38.230 38.460 0.027 0.000 0.988 69 Y HN -0.016 nan 8.280 nan 0.000 0.518 70 R N 0.605 120.998 120.500 -0.178 0.000 2.070 70 R HA -0.238 4.101 4.340 -0.002 0.000 0.233 70 R C 2.316 178.572 176.300 -0.073 0.000 1.137 70 R CA 2.111 58.171 56.100 -0.068 0.000 0.945 70 R CB -0.601 29.779 30.300 0.133 0.000 0.845 70 R HN 0.535 nan 8.270 nan 0.000 0.430 71 E N 0.145 120.290 120.200 -0.093 0.000 2.085 71 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 71 E C 2.059 178.594 176.600 -0.108 0.000 0.994 71 E CA 1.366 57.706 56.400 -0.101 0.000 0.801 71 E CB -0.087 29.535 29.700 -0.129 0.000 0.743 71 E HN 0.321 nan 8.360 nan 0.000 0.453 72 L N 0.993 122.138 121.223 -0.129 0.000 2.072 72 L HA -0.099 4.240 4.340 -0.002 0.000 0.205 72 L C 2.266 179.075 176.870 -0.103 0.000 1.079 72 L CA 1.522 56.296 54.840 -0.110 0.000 0.752 72 L CB -0.376 41.644 42.059 -0.065 0.000 0.906 72 L HN -0.012 nan 8.230 nan 0.000 0.436 73 R N -0.333 120.039 120.500 -0.212 0.000 2.083 73 R HA -0.130 4.209 4.340 -0.002 0.000 0.237 73 R C 2.175 178.518 176.300 0.071 0.000 1.137 73 R CA 1.323 57.357 56.100 -0.111 0.000 0.951 73 R CB -1.305 28.811 30.300 -0.307 0.000 0.851 73 R HN 0.347 nan 8.270 nan 0.000 0.434 74 L N 1.002 122.243 121.223 0.030 0.000 2.012 74 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 74 L C 2.229 179.070 176.870 -0.049 0.000 1.073 74 L CA 1.636 56.439 54.840 -0.062 0.000 0.748 74 L CB -0.939 41.091 42.059 -0.048 0.000 0.891 74 L HN 0.174 nan 8.230 nan 0.000 0.431 75 L N -1.165 120.041 121.223 -0.027 0.000 2.313 75 L HA -0.156 4.183 4.340 -0.002 0.000 0.214 75 L C 2.409 179.308 176.870 0.049 0.000 1.119 75 L CA 0.601 55.434 54.840 -0.012 0.000 0.809 75 L CB -0.271 41.751 42.059 -0.061 0.000 0.933 75 L HN 0.209 nan 8.230 nan 0.000 0.449 76 K N -0.985 119.462 120.400 0.079 0.000 2.155 76 K HA -0.163 4.156 4.320 -0.002 0.000 0.203 76 K C 1.897 178.588 176.600 0.151 0.000 1.052 76 K CA 0.948 57.331 56.287 0.161 0.000 0.948 76 K CB -0.025 32.584 32.500 0.181 0.000 0.728 76 K HN 0.292 nan 8.250 nan 0.000 0.448 77 H N -0.326 118.767 119.070 0.039 0.000 2.436 77 H HA 0.119 4.674 4.556 -0.001 0.000 0.294 77 H C 0.124 175.496 175.328 0.074 0.000 1.048 77 H CA 0.386 56.446 56.048 0.020 0.000 1.353 77 H CB 0.385 30.055 29.762 -0.152 0.000 1.414 77 H HN -0.082 nan 8.280 nan 0.000 0.536 78 M N 2.099 121.828 119.600 0.215 0.000 2.429 78 M HA 0.056 4.535 4.480 -0.002 0.000 0.334 78 M C -0.631 175.756 176.300 0.146 0.000 1.560 78 M CA 0.861 56.311 55.300 0.249 0.000 1.291 78 M CB -0.066 32.615 32.600 0.135 0.000 1.754 78 M HN 0.136 nan 8.290 nan 0.000 0.456 79 K N 2.943 123.438 120.400 0.158 0.000 2.540 79 K HA 0.337 4.656 4.320 -0.002 0.000 0.218 79 K C -0.800 175.702 176.600 -0.163 0.000 1.017 79 K CA -0.316 55.984 56.287 0.021 0.000 1.029 79 K CB 1.002 33.531 32.500 0.049 0.000 1.348 79 K HN 0.471 nan 8.250 nan 0.000 0.508 80 H N 0.944 119.794 119.070 -0.366 0.000 3.086 80 H HA 0.089 4.646 4.556 0.003 0.000 0.353 80 H C -0.103 175.055 175.328 -0.283 0.000 1.134 80 H CA -0.359 55.389 56.048 -0.500 0.000 1.248 80 H CB 1.595 30.717 29.762 -1.066 0.000 1.878 80 H HN 0.362 nan 8.280 nan 0.000 0.527 81 E N 2.159 122.203 120.200 -0.260 0.000 2.153 81 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 81 E C 0.481 177.099 176.600 0.030 0.000 0.988 81 E CA 1.530 57.870 56.400 -0.099 0.000 0.811 81 E CB 0.081 29.688 29.700 -0.155 0.000 0.746 81 E HN 0.548 nan 8.360 nan 0.000 0.466 82 N N -0.258 118.589 118.700 0.245 0.000 2.251 82 N HA 0.130 4.869 4.740 -0.002 0.000 0.217 82 N C -1.259 174.193 175.510 -0.097 0.000 1.124 82 N CA -0.180 52.876 53.050 0.010 0.000 0.843 82 N CB 1.061 39.511 38.487 -0.063 0.000 1.024 82 N HN -0.131 nan 8.380 nan 0.000 0.501 83 V N 0.912 120.789 119.914 -0.061 0.000 2.841 83 V HA 0.291 4.410 4.120 -0.002 0.000 0.310 83 V C -0.055 176.017 176.094 -0.037 0.000 1.090 83 V CA -1.249 61.000 62.300 -0.084 0.000 0.930 83 V CB 2.418 34.164 31.823 -0.128 0.000 1.014 83 V HN 0.058 nan 8.190 nan 0.000 0.425 84 I N 2.983 123.535 120.570 -0.030 0.000 2.826 84 I HA 0.428 4.597 4.170 -0.002 0.000 0.295 84 I C 0.734 176.851 176.117 0.000 0.000 1.213 84 I CA 1.327 62.615 61.300 -0.021 0.000 1.436 84 I CB 0.350 38.318 38.000 -0.055 0.000 1.348 84 I HN 0.813 nan 8.210 nan 0.000 0.570 85 G N 7.155 115.973 108.800 0.029 0.000 2.566 85 G HA2 0.525 4.484 3.960 -0.002 0.000 0.311 85 G HA3 0.525 4.484 3.960 -0.002 0.000 0.311 85 G C -1.446 173.483 174.900 0.048 0.000 1.322 85 G CA -0.829 44.304 45.100 0.055 0.000 0.969 85 G HN 0.524 nan 8.290 nan 0.000 0.490 86 L N 1.935 123.187 121.223 0.049 0.000 2.433 86 L HA 0.228 4.567 4.340 -0.002 0.000 0.275 86 L C 1.208 178.141 176.870 0.106 0.000 1.128 86 L CA -0.421 54.412 54.840 -0.011 0.000 0.875 86 L CB 1.256 43.256 42.059 -0.098 0.000 1.171 86 L HN 0.443 nan 8.230 nan 0.000 0.463 87 L N 2.768 124.004 121.223 0.022 0.000 2.270 87 L HA 0.213 4.552 4.340 -0.002 0.000 0.210 87 L C 0.250 177.231 176.870 0.185 0.000 1.104 87 L CA 0.978 55.872 54.840 0.091 0.000 0.804 87 L CB -0.461 41.555 42.059 -0.072 0.000 0.937 87 L HN 0.709 nan 8.230 nan 0.000 0.450 88 D N -2.687 117.657 120.400 -0.093 0.000 2.683 88 D HA 0.380 5.019 4.640 -0.002 0.000 0.246 88 D C -1.628 174.405 176.300 -0.445 0.000 1.238 88 D CA -0.171 53.748 54.000 -0.135 0.000 0.759 88 D CB 1.983 42.938 40.800 0.259 0.000 1.349 88 D HN -0.277 nan 8.370 nan 0.000 0.426 89 V N 2.577 122.237 119.914 -0.423 0.000 2.888 89 V HA 0.936 5.055 4.120 -0.002 0.000 0.309 89 V C -1.779 174.322 176.094 0.012 0.000 1.114 89 V CA -0.479 61.635 62.300 -0.311 0.000 0.940 89 V CB 1.409 32.983 31.823 -0.415 0.000 1.021 89 V HN 0.563 nan 8.190 nan 0.000 0.426 90 F N 2.294 122.277 119.950 0.054 0.000 2.693 90 F HA 0.904 5.429 4.527 -0.002 0.000 0.309 90 F C -0.878 175.074 175.800 0.253 0.000 1.129 90 F CA -0.365 57.709 58.000 0.123 0.000 0.948 90 F CB 1.574 40.664 39.000 0.150 0.000 1.315 90 F HN 0.679 nan 8.300 nan 0.000 0.447 91 T N 1.337 116.235 114.554 0.573 0.000 2.916 91 T HA 0.509 4.858 4.350 -0.002 0.000 0.305 91 T C -2.467 172.289 174.700 0.092 0.000 1.119 91 T CA -1.774 60.603 62.100 0.462 0.000 1.008 91 T CB 2.063 71.232 68.868 0.502 0.000 1.129 91 T HN 0.551 nan 8.240 nan 0.000 0.480 92 P HA 0.164 nan 4.420 nan 0.000 0.226 92 P C 0.451 177.507 177.300 -0.408 0.000 1.153 92 P CA 0.131 62.703 63.100 -0.880 0.000 0.777 92 P CB -0.250 31.189 31.700 -0.436 0.000 0.794 93 A N 0.871 123.667 122.820 -0.040 0.000 2.540 93 A HA 0.035 4.354 4.320 -0.002 0.000 0.239 93 A C 1.359 178.989 177.584 0.077 0.000 1.061 93 A CA 0.075 52.170 52.037 0.096 0.000 0.758 93 A CB -0.106 19.095 19.000 0.335 0.000 0.991 93 A HN 0.080 nan 8.150 nan 0.000 0.502 94 R N 0.723 121.268 120.500 0.076 0.000 2.237 94 R HA 0.114 4.453 4.340 -0.002 0.000 0.195 94 R C 0.348 176.750 176.300 0.170 0.000 0.956 94 R CA 1.005 57.170 56.100 0.108 0.000 1.029 94 R CB 0.142 30.482 30.300 0.067 0.000 0.972 94 R HN 0.876 nan 8.270 nan 0.000 0.493 95 S N -1.400 114.386 115.700 0.144 0.000 2.656 95 S HA 0.143 4.612 4.470 -0.002 0.000 0.273 95 S C 0.351 174.909 174.600 -0.070 0.000 1.168 95 S CA -0.879 57.386 58.200 0.108 0.000 0.817 95 S CB 1.123 64.336 63.200 0.022 0.000 1.146 95 S HN -0.042 nan 8.310 nan 0.000 0.475 96 L N 1.252 122.203 121.223 -0.454 0.000 2.137 96 L HA -0.033 4.306 4.340 -0.002 0.000 0.213 96 L C 2.242 178.971 176.870 -0.235 0.000 1.085 96 L CA 2.250 56.658 54.840 -0.719 0.000 0.760 96 L CB -1.117 40.517 42.059 -0.709 0.000 0.893 96 L HN 0.974 nan 8.230 nan 0.000 0.434 97 E N -0.837 119.283 120.200 -0.133 0.000 2.268 97 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 97 E C 1.436 178.027 176.600 -0.015 0.000 0.995 97 E CA 0.918 57.279 56.400 -0.065 0.000 0.836 97 E CB 0.120 29.791 29.700 -0.049 0.000 0.763 97 E HN 0.660 nan 8.360 nan 0.000 0.491 98 E N -0.391 119.822 120.200 0.023 0.000 2.481 98 E HA -0.011 4.338 4.350 -0.002 0.000 0.198 98 E C -0.303 176.383 176.600 0.142 0.000 1.027 98 E CA -0.400 56.038 56.400 0.063 0.000 0.900 98 E CB 0.240 29.977 29.700 0.063 0.000 0.993 98 E HN 0.063 nan 8.360 nan 0.000 0.482 99 F N 2.233 122.161 119.950 -0.038 0.000 2.468 99 F HA 0.155 4.681 4.527 -0.002 0.000 0.356 99 F C 0.662 176.497 175.800 0.059 0.000 1.167 99 F CA 0.005 58.023 58.000 0.030 0.000 1.135 99 F CB -0.007 38.961 39.000 -0.053 0.000 1.197 99 F HN -0.153 nan 8.300 nan 0.000 0.569 100 N N 3.130 121.787 118.700 -0.072 0.000 2.075 100 N HA 0.041 4.780 4.740 -0.002 0.000 0.226 100 N C -1.040 174.427 175.510 -0.072 0.000 1.343 100 N CA 0.069 53.094 53.050 -0.042 0.000 0.881 100 N CB 0.881 39.371 38.487 0.005 0.000 1.100 100 N HN 0.497 nan 8.380 nan 0.000 0.495 101 D N 0.881 121.242 120.400 -0.065 0.000 2.857 101 D HA 0.360 4.999 4.640 -0.002 0.000 0.227 101 D C -0.707 175.589 176.300 -0.006 0.000 1.192 101 D CA -0.248 53.681 54.000 -0.118 0.000 0.857 101 D CB 3.562 44.339 40.800 -0.039 0.000 1.645 101 D HN -0.302 nan 8.370 nan 0.000 0.482 102 V N 1.779 121.551 119.914 -0.235 0.000 2.604 102 V HA 0.495 4.614 4.120 -0.002 0.000 0.305 102 V C -1.239 174.579 176.094 -0.460 0.000 1.043 102 V CA -0.713 61.509 62.300 -0.129 0.000 0.888 102 V CB 1.646 33.401 31.823 -0.114 0.000 0.995 102 V HN 0.452 nan 8.190 nan 0.000 0.429 103 Y N 3.993 124.036 120.300 -0.428 0.000 2.386 103 Y HA 0.740 5.288 4.550 -0.002 0.000 0.334 103 Y C -0.417 175.066 175.900 -0.695 0.000 1.002 103 Y CA -0.658 57.025 58.100 -0.697 0.000 1.068 103 Y CB 1.924 39.605 38.460 -1.298 0.000 1.203 103 Y HN 0.473 nan 8.280 nan 0.000 0.443 104 L N 3.852 124.858 121.223 -0.362 0.000 2.346 104 L HA 0.897 5.236 4.340 -0.002 0.000 0.274 104 L C -0.902 175.814 176.870 -0.258 0.000 1.007 104 L CA -1.193 53.459 54.840 -0.314 0.000 0.818 104 L CB 1.832 43.737 42.059 -0.257 0.000 1.284 104 L HN 0.252 nan 8.230 nan 0.000 0.424 105 V N 0.644 120.417 119.914 -0.236 0.000 2.588 105 V HA 0.693 4.812 4.120 -0.002 0.000 0.304 105 V C -0.094 175.904 176.094 -0.161 0.000 1.042 105 V CA -0.326 61.856 62.300 -0.196 0.000 0.877 105 V CB 1.852 33.567 31.823 -0.180 0.000 0.996 105 V HN 0.896 nan 8.190 nan 0.000 0.425 106 T N 1.733 116.200 114.554 -0.145 0.000 2.831 106 T HA 0.455 4.804 4.350 -0.002 0.000 0.287 106 T C -0.532 174.088 174.700 -0.133 0.000 1.070 106 T CA -0.592 61.436 62.100 -0.120 0.000 1.010 106 T CB 1.371 70.193 68.868 -0.076 0.000 1.264 106 T HN 0.718 nan 8.240 nan 0.000 0.532 107 H N 1.319 120.378 119.070 -0.019 0.000 2.928 107 H HA 0.197 4.752 4.556 -0.002 0.000 0.338 107 H C -0.033 175.290 175.328 -0.008 0.000 1.047 107 H CA 0.065 56.109 56.048 -0.006 0.000 1.435 107 H CB 0.634 30.396 29.762 -0.000 0.000 1.428 107 H HN 0.326 nan 8.280 nan 0.000 0.590 108 L N 4.731 126.032 121.223 0.131 0.000 2.313 108 L HA 0.137 4.476 4.340 -0.002 0.000 0.282 108 L C -0.269 176.669 176.870 0.113 0.000 1.092 108 L CA -0.100 54.800 54.840 0.100 0.000 0.831 108 L CB 0.316 42.430 42.059 0.091 0.000 1.159 108 L HN 0.458 nan 8.230 nan 0.000 0.442 109 M N 4.422 124.074 119.600 0.088 0.000 2.238 109 M HA 0.300 4.779 4.480 -0.002 0.000 0.350 109 M C 1.456 177.795 176.300 0.066 0.000 1.138 109 M CA -0.065 55.273 55.300 0.063 0.000 1.040 109 M CB 0.868 33.491 32.600 0.038 0.000 1.639 109 M HN 0.813 nan 8.290 nan 0.000 0.451 110 G N 3.140 111.975 108.800 0.058 0.000 3.824 110 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.280 110 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.280 110 G C 0.450 175.385 174.900 0.059 0.000 0.963 110 G CA 1.798 46.931 45.100 0.057 0.000 0.865 110 G HN 0.933 nan 8.290 nan 0.000 1.379 111 A N -1.059 121.794 122.820 0.054 0.000 3.434 111 A HA 0.698 5.017 4.320 -0.002 0.000 0.247 111 A C -0.156 177.463 177.584 0.059 0.000 1.075 111 A CA 0.740 52.811 52.037 0.056 0.000 0.737 111 A CB 0.433 19.460 19.000 0.045 0.000 1.412 111 A HN 0.797 nan 8.150 nan 0.000 0.691 112 D N -1.989 118.440 120.400 0.049 0.000 2.720 112 D HA 0.470 5.109 4.640 -0.002 0.000 0.232 112 D C 0.360 176.674 176.300 0.023 0.000 1.173 112 D CA -0.387 53.636 54.000 0.039 0.000 1.082 112 D CB 0.382 41.212 40.800 0.049 0.000 1.235 112 D HN 0.285 nan 8.370 nan 0.000 0.636 113 L N -0.819 120.411 121.223 0.011 0.000 2.556 113 L HA 0.284 4.623 4.340 -0.002 0.000 0.226 113 L C -0.160 176.727 176.870 0.028 0.000 1.089 113 L CA 0.117 54.964 54.840 0.011 0.000 0.864 113 L CB -0.207 41.845 42.059 -0.012 0.000 1.067 113 L HN 0.470 nan 8.230 nan 0.000 0.477 126 H N 1.745 120.918 119.070 0.171 0.000 2.525 126 H HA 0.117 4.672 4.556 -0.002 0.000 0.275 126 H C 1.064 176.497 175.328 0.175 0.000 0.984 126 H CA 0.659 56.825 56.048 0.198 0.000 1.264 126 H CB -0.117 29.734 29.762 0.147 0.000 1.432 126 H HN 0.161 nan 8.280 nan 0.000 0.549 127 V N 1.293 121.167 119.914 -0.067 0.000 2.346 127 V HA -0.177 3.942 4.120 -0.002 0.000 0.244 127 V C 2.905 179.070 176.094 0.119 0.000 1.037 127 V CA 1.713 63.956 62.300 -0.094 0.000 1.029 127 V CB -0.567 31.251 31.823 -0.009 0.000 0.663 127 V HN 0.354 nan 8.190 nan 0.000 0.454 128 Q N -0.672 119.237 119.800 0.182 0.000 2.077 128 Q HA -0.272 4.067 4.340 -0.002 0.000 0.206 128 Q C 2.217 178.313 176.000 0.159 0.000 0.989 128 Q CA 2.298 58.142 55.803 0.068 0.000 0.853 128 Q CB -0.221 28.445 28.738 -0.120 0.000 0.907 128 Q HN 0.574 nan 8.270 nan 0.000 0.418 129 F N 0.695 120.583 119.950 -0.104 0.000 2.146 129 F HA -0.119 4.406 4.527 -0.004 0.000 0.298 129 F C 1.712 177.405 175.800 -0.178 0.000 1.096 129 F CA 1.105 58.895 58.000 -0.350 0.000 1.275 129 F CB -0.418 38.468 39.000 -0.191 0.000 1.008 129 F HN 0.053 nan 8.300 nan 0.000 0.480 130 L N -0.499 120.629 121.223 -0.159 0.000 2.023 130 L HA -0.222 4.117 4.340 -0.002 0.000 0.205 130 L C 2.495 179.257 176.870 -0.181 0.000 1.073 130 L CA 0.664 55.341 54.840 -0.272 0.000 0.745 130 L CB -0.678 41.263 42.059 -0.196 0.000 0.900 130 L HN 0.033 nan 8.230 nan 0.000 0.435 131 I N -0.746 119.808 120.570 -0.027 0.000 2.179 131 I HA -0.337 3.832 4.170 -0.002 0.000 0.242 131 I C 2.532 178.570 176.117 -0.132 0.000 1.088 131 I CA 1.638 62.958 61.300 0.034 0.000 1.357 131 I CB -1.327 36.849 38.000 0.294 0.000 1.051 131 I HN 0.257 nan 8.210 nan 0.000 0.409 132 Y N 2.217 122.308 120.300 -0.348 0.000 2.069 132 Y HA -0.336 4.211 4.550 -0.005 0.000 0.278 132 Y C 2.787 178.424 175.900 -0.438 0.000 1.175 132 Y CA 2.185 59.854 58.100 -0.719 0.000 1.134 132 Y CB -0.630 37.482 38.460 -0.580 0.000 0.965 132 Y HN 0.261 nan 8.280 nan 0.000 0.498 133 Q N -0.210 119.339 119.800 -0.419 0.000 2.135 133 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 133 Q C 2.386 178.149 176.000 -0.393 0.000 0.981 133 Q CA 2.080 57.618 55.803 -0.441 0.000 0.856 133 Q CB -0.236 28.258 28.738 -0.407 0.000 0.902 133 Q HN 0.593 nan 8.270 nan 0.000 0.425 134 I N 0.353 120.728 120.570 -0.325 0.000 2.226 134 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 134 I C 2.090 178.029 176.117 -0.297 0.000 1.100 134 I CA 1.082 62.223 61.300 -0.266 0.000 1.374 134 I CB -0.235 37.649 38.000 -0.194 0.000 1.057 134 I HN 0.220 nan 8.210 nan 0.000 0.413 135 L N 0.139 121.158 121.223 -0.340 0.000 2.056 135 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 135 L C 2.747 179.406 176.870 -0.352 0.000 1.078 135 L CA 1.128 55.780 54.840 -0.314 0.000 0.749 135 L CB -0.568 41.308 42.059 -0.305 0.000 0.901 135 L HN 0.163 nan 8.230 nan 0.000 0.433 136 R N 0.283 120.489 120.500 -0.490 0.000 2.105 136 R HA -0.157 4.182 4.340 -0.002 0.000 0.239 136 R C 2.178 178.273 176.300 -0.342 0.000 1.135 136 R CA 1.543 57.407 56.100 -0.393 0.000 0.967 136 R CB -0.394 29.584 30.300 -0.536 0.000 0.861 136 R HN 0.405 nan 8.270 nan 0.000 0.442 137 G N 0.150 108.697 108.800 -0.422 0.000 2.430 137 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.216 137 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.216 137 G C 1.394 176.081 174.900 -0.356 0.000 1.146 137 G CA 0.035 44.810 45.100 -0.542 0.000 0.793 137 G HN 0.203 nan 8.290 nan 0.000 0.537 138 L N 0.170 121.195 121.223 -0.330 0.000 2.109 138 L HA -0.005 4.333 4.340 -0.002 0.000 0.207 138 L C 2.844 179.462 176.870 -0.420 0.000 1.086 138 L CA 1.413 55.999 54.840 -0.424 0.000 0.760 138 L CB -0.286 41.503 42.059 -0.450 0.000 0.910 138 L HN 0.283 nan 8.230 nan 0.000 0.437 139 K N -0.365 119.898 120.400 -0.229 0.000 2.044 139 K HA -0.302 4.017 4.320 -0.002 0.000 0.210 139 K C 2.220 178.814 176.600 -0.011 0.000 1.049 139 K CA 2.102 58.342 56.287 -0.077 0.000 0.927 139 K CB -0.367 32.122 32.500 -0.019 0.000 0.713 139 K HN 0.207 nan 8.250 nan 0.000 0.443 140 Y N 1.057 121.254 120.300 -0.171 0.000 2.184 140 Y HA -0.117 4.431 4.550 -0.004 0.000 0.290 140 Y C 1.868 177.714 175.900 -0.090 0.000 1.129 140 Y CA 1.530 59.563 58.100 -0.112 0.000 1.144 140 Y CB -0.121 38.209 38.460 -0.217 0.000 0.995 140 Y HN 0.005 nan 8.280 nan 0.000 0.513 141 I N -0.099 120.487 120.570 0.027 0.000 2.099 141 I HA -0.430 3.739 4.170 -0.002 0.000 0.239 141 I C 2.343 178.479 176.117 0.032 0.000 1.066 141 I CA 2.170 63.470 61.300 -0.001 0.000 1.324 141 I CB -0.733 37.275 38.000 0.013 0.000 1.037 141 I HN 0.333 nan 8.210 nan 0.000 0.401 142 H N -0.122 118.924 119.070 -0.040 0.000 2.422 142 H HA -0.157 4.398 4.556 -0.001 0.000 0.298 142 H C 2.491 177.787 175.328 -0.054 0.000 1.098 142 H CA 1.259 57.287 56.048 -0.033 0.000 1.315 142 H CB -0.040 29.715 29.762 -0.010 0.000 1.382 142 H HN 0.436 nan 8.280 nan 0.000 0.523 143 S N 0.578 116.301 115.700 0.038 0.000 2.447 143 S HA -0.018 4.451 4.470 -0.002 0.000 0.233 143 S C 1.993 176.551 174.600 -0.069 0.000 1.006 143 S CA 0.581 58.768 58.200 -0.022 0.000 0.957 143 S CB 0.078 63.252 63.200 -0.045 0.000 0.773 143 S HN 0.400 nan 8.310 nan 0.000 0.507 144 A N 0.584 123.326 122.820 -0.131 0.000 2.370 144 A HA 0.384 4.703 4.320 -0.002 0.000 0.238 144 A C 0.371 177.951 177.584 -0.008 0.000 1.289 144 A CA 0.176 52.145 52.037 -0.113 0.000 0.885 144 A CB -0.880 17.946 19.000 -0.291 0.000 0.961 144 A HN 0.461 nan 8.150 nan 0.000 0.499 145 D N -1.403 118.997 120.400 -0.001 0.000 2.723 145 D HA -0.146 4.493 4.640 -0.002 0.000 0.236 145 D C -0.679 175.632 176.300 0.019 0.000 1.138 145 D CA 0.843 54.846 54.000 0.004 0.000 0.676 145 D CB -1.153 39.641 40.800 -0.009 0.000 1.069 145 D HN 0.514 nan 8.370 nan 0.000 0.430 146 I N 0.869 121.458 120.570 0.033 0.000 2.406 146 I HA 0.379 4.548 4.170 -0.002 0.000 0.290 146 I C 0.385 176.554 176.117 0.087 0.000 0.999 146 I CA -0.709 60.616 61.300 0.042 0.000 1.124 146 I CB 1.536 39.547 38.000 0.017 0.000 1.289 146 I HN -0.030 nan 8.210 nan 0.000 0.441 147 I N 5.225 125.817 120.570 0.037 0.000 2.365 147 I HA 0.146 4.315 4.170 -0.002 0.000 0.291 147 I C 1.417 177.598 176.117 0.107 0.000 1.004 147 I CA -0.381 60.961 61.300 0.069 0.000 1.311 147 I CB 1.088 39.075 38.000 -0.023 0.000 1.401 147 I HN 0.708 nan 8.210 nan 0.000 0.491 148 H N 6.991 126.120 119.070 0.098 0.000 2.276 148 H HA -0.035 4.520 4.556 -0.002 0.000 0.301 148 H C 1.114 176.450 175.328 0.014 0.000 1.073 148 H CA 2.052 58.130 56.048 0.049 0.000 1.311 148 H CB 0.417 30.210 29.762 0.052 0.000 1.379 148 H HN 0.629 nan 8.280 nan 0.000 0.494 149 R N -1.049 119.592 120.500 0.236 0.000 3.603 149 R HA -0.174 4.165 4.340 -0.002 0.000 0.479 149 R C -0.253 176.142 176.300 0.159 0.000 0.745 149 R CA 1.304 57.473 56.100 0.115 0.000 1.476 149 R CB -1.455 28.818 30.300 -0.044 0.000 2.147 149 R HN 0.359 nan 8.270 nan 0.000 0.447 150 D N 0.043 120.684 120.400 0.402 0.000 2.822 150 D HA 0.158 4.797 4.640 -0.002 0.000 0.327 150 D C -0.833 175.605 176.300 0.229 0.000 1.577 150 D CA -0.306 53.873 54.000 0.298 0.000 0.785 150 D CB 0.343 41.311 40.800 0.280 0.000 1.199 150 D HN -0.090 nan 8.370 nan 0.000 0.443 151 L N 2.103 123.323 121.223 -0.005 0.000 2.540 151 L HA 0.211 4.550 4.340 -0.002 0.000 0.276 151 L C 0.709 177.457 176.870 -0.203 0.000 1.212 151 L CA 0.962 55.636 54.840 -0.277 0.000 0.893 151 L CB -0.105 41.797 42.059 -0.261 0.000 1.138 151 L HN 0.266 nan 8.230 nan 0.000 0.491 152 K N 2.790 123.006 120.400 -0.307 0.000 2.607 152 K HA 0.435 4.754 4.320 -0.002 0.000 0.287 152 K C -2.676 173.715 176.600 -0.349 0.000 0.996 152 K CA -1.475 54.452 56.287 -0.601 0.000 0.876 152 K CB 0.670 32.796 32.500 -0.623 0.000 1.496 152 K HN -0.036 nan 8.250 nan 0.000 0.415 153 P HA -0.248 nan 4.420 nan 0.000 0.217 153 P C 1.247 178.500 177.300 -0.078 0.000 1.148 153 P CA 1.896 64.920 63.100 -0.126 0.000 0.828 153 P CB 0.062 31.735 31.700 -0.045 0.000 0.783 154 S N -2.349 113.297 115.700 -0.090 0.000 2.522 154 S HA 0.006 4.475 4.470 -0.002 0.000 0.227 154 S C 1.458 176.076 174.600 0.030 0.000 0.986 154 S CA 0.505 58.666 58.200 -0.065 0.000 0.929 154 S CB -0.910 62.215 63.200 -0.125 0.000 0.769 154 S HN 0.018 nan 8.310 nan 0.000 0.529 155 N N 1.170 119.893 118.700 0.037 0.000 2.251 155 N HA 0.370 5.109 4.740 -0.002 0.000 0.217 155 N C -1.017 174.524 175.510 0.052 0.000 1.124 155 N CA 0.104 53.233 53.050 0.131 0.000 0.843 155 N CB 0.365 38.937 38.487 0.141 0.000 1.024 155 N HN 0.480 nan 8.380 nan 0.000 0.501 156 L N 0.638 121.873 121.223 0.019 0.000 2.372 156 L HA 0.599 4.938 4.340 -0.002 0.000 0.273 156 L C -0.237 176.641 176.870 0.014 0.000 0.989 156 L CA -0.836 53.993 54.840 -0.018 0.000 0.841 156 L CB 1.824 43.840 42.059 -0.073 0.000 1.225 156 L HN -0.141 nan 8.230 nan 0.000 0.414 157 A N 3.736 126.570 122.820 0.024 0.000 2.310 157 A HA 0.856 5.175 4.320 -0.002 0.000 0.299 157 A C -0.439 177.140 177.584 -0.007 0.000 1.147 157 A CA -0.420 51.640 52.037 0.037 0.000 0.818 157 A CB 1.260 20.294 19.000 0.057 0.000 1.096 157 A HN 0.418 nan 8.150 nan 0.000 0.495 158 V N 2.674 122.589 119.914 0.001 0.000 2.876 158 V HA 0.402 4.521 4.120 -0.002 0.000 0.312 158 V C -0.252 175.846 176.094 0.007 0.000 1.085 158 V CA -0.785 61.503 62.300 -0.019 0.000 0.945 158 V CB 2.110 33.918 31.823 -0.024 0.000 1.017 158 V HN 1.152 nan 8.190 nan 0.000 0.428 159 N N 1.202 119.904 118.700 0.004 0.000 2.643 159 N HA 0.252 4.991 4.740 -0.002 0.000 0.305 159 N C 1.013 176.548 175.510 0.042 0.000 1.283 159 N CA -0.181 52.884 53.050 0.025 0.000 0.946 159 N CB 0.342 38.838 38.487 0.015 0.000 1.149 159 N HN 0.746 nan 8.380 nan 0.000 0.600 160 E N -0.445 119.785 120.200 0.050 0.000 2.048 160 E HA -0.345 4.004 4.350 -0.002 0.000 0.202 160 E C 0.117 176.763 176.600 0.077 0.000 1.021 160 E CA 1.985 58.420 56.400 0.059 0.000 0.825 160 E CB -0.440 29.292 29.700 0.055 0.000 0.756 160 E HN 0.728 nan 8.360 nan 0.000 0.454 161 D N -1.277 119.176 120.400 0.088 0.000 2.332 161 D HA 0.035 4.674 4.640 -0.002 0.000 0.244 161 D C -0.478 175.948 176.300 0.209 0.000 1.136 161 D CA 0.384 54.467 54.000 0.138 0.000 0.884 161 D CB -0.281 40.600 40.800 0.136 0.000 0.906 161 D HN 0.322 nan 8.370 nan 0.000 0.520 162 C N 0.817 120.196 119.300 0.131 0.000 4.268 162 C HA -0.198 4.260 4.460 -0.002 0.000 0.299 162 C C 0.263 175.183 174.990 -0.116 0.000 1.429 162 C CA 0.215 59.276 59.018 0.072 0.000 2.018 162 C CB -2.234 25.630 27.740 0.206 0.000 1.277 162 C HN 0.430 nan 8.230 nan 0.000 0.767 163 E N -0.277 119.888 120.200 -0.059 0.000 2.146 163 E HA 0.626 4.975 4.350 -0.002 0.000 0.282 163 E C -0.102 176.405 176.600 -0.154 0.000 0.989 163 E CA -0.237 56.082 56.400 -0.136 0.000 0.799 163 E CB 1.039 30.742 29.700 0.006 0.000 1.088 163 E HN 0.568 nan 8.360 nan 0.000 0.397 164 L N 2.981 124.069 121.223 -0.224 0.000 2.333 164 L HA 0.597 4.936 4.340 -0.002 0.000 0.269 164 L C -1.290 175.498 176.870 -0.136 0.000 1.010 164 L CA -0.601 54.131 54.840 -0.180 0.000 0.818 164 L CB 1.196 43.111 42.059 -0.241 0.000 1.306 164 L HN 0.373 nan 8.230 nan 0.000 0.430 165 K N 4.735 125.075 120.400 -0.100 0.000 2.513 165 K HA 0.494 4.813 4.320 -0.002 0.000 0.251 165 K C -1.276 175.282 176.600 -0.071 0.000 0.939 165 K CA -0.579 55.660 56.287 -0.080 0.000 0.793 165 K CB 2.265 34.735 32.500 -0.051 0.000 1.241 165 K HN 0.526 nan 8.250 nan 0.000 0.431 166 I N 5.225 125.745 120.570 -0.084 0.000 2.529 166 I HA 0.189 4.358 4.170 -0.002 0.000 0.284 166 I C -0.122 175.993 176.117 -0.004 0.000 1.082 166 I CA -0.330 60.933 61.300 -0.062 0.000 1.406 166 I CB 0.221 38.169 38.000 -0.087 0.000 1.405 166 I HN 0.442 nan 8.210 nan 0.000 0.548 167 L N 3.551 124.807 121.223 0.055 0.000 2.654 167 L HA 0.742 5.081 4.340 -0.002 0.000 0.257 167 L C -1.276 175.715 176.870 0.202 0.000 1.093 167 L CA -0.739 54.136 54.840 0.059 0.000 0.903 167 L CB 1.516 43.541 42.059 -0.057 0.000 1.520 167 L HN 0.304 nan 8.230 nan 0.000 0.402 168 D N -0.738 119.708 120.400 0.076 0.000 2.386 168 D HA 0.357 4.996 4.640 -0.002 0.000 0.247 168 D C 0.206 176.523 176.300 0.028 0.000 1.336 168 D CA -0.374 53.688 54.000 0.103 0.000 0.976 168 D CB 0.819 41.572 40.800 -0.078 0.000 1.257 168 D HN 0.485 nan 8.370 nan 0.000 0.570 169 F N 2.357 122.310 119.950 0.006 0.000 2.115 169 F HA -0.038 4.489 4.527 -0.001 0.000 0.300 169 F C 2.342 178.115 175.800 -0.045 0.000 1.092 169 F CA 2.047 60.037 58.000 -0.017 0.000 1.245 169 F CB -0.267 38.728 39.000 -0.008 0.000 0.995 169 F HN 0.679 nan 8.300 nan 0.000 0.481 170 G N 0.151 109.019 108.800 0.113 0.000 2.283 170 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.280 170 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.280 170 G C 0.894 175.795 174.900 0.000 0.000 1.029 170 G CA 0.540 45.628 45.100 -0.019 0.000 0.840 170 G HN 0.446 nan 8.290 nan 0.000 0.505 171 L N -1.046 120.227 121.223 0.083 0.000 2.341 171 L HA 0.373 4.712 4.340 -0.002 0.000 0.214 171 L C 1.835 178.797 176.870 0.153 0.000 1.115 171 L CA 1.005 55.916 54.840 0.119 0.000 0.820 171 L CB -0.186 41.936 42.059 0.106 0.000 0.944 171 L HN 0.528 nan 8.230 nan 0.000 0.452 172 A N 0.317 123.178 122.820 0.068 0.000 2.325 172 A HA 0.491 4.810 4.320 -0.002 0.000 0.333 172 A C -0.087 177.531 177.584 0.056 0.000 1.155 172 A CA -0.551 51.501 52.037 0.025 0.000 0.814 172 A CB 0.724 19.683 19.000 -0.069 0.000 1.206 172 A HN 0.178 nan 8.150 nan 0.000 0.482 173 R N 1.584 122.143 120.500 0.099 0.000 2.449 173 R HA 0.072 4.411 4.340 -0.002 0.000 0.296 173 R C -0.600 175.695 176.300 -0.008 0.000 1.047 173 R CA -0.060 56.126 56.100 0.144 0.000 1.018 173 R CB 0.045 30.384 30.300 0.064 0.000 0.962 173 R HN 0.790 nan 8.270 nan 0.000 0.428 174 H N 2.794 121.925 119.070 0.102 0.000 2.955 174 H HA 0.070 4.625 4.556 -0.002 0.000 0.290 174 H C -0.017 175.331 175.328 0.033 0.000 1.047 174 H CA 0.521 56.598 56.048 0.048 0.000 1.484 174 H CB 1.125 30.903 29.762 0.027 0.000 1.501 174 H HN 0.541 nan 8.280 nan 0.000 0.521 175 T N 1.730 116.358 114.554 0.124 0.000 2.901 175 T HA 0.111 4.460 4.350 -0.002 0.000 0.293 175 T C 0.959 175.695 174.700 0.059 0.000 1.084 175 T CA -0.711 61.430 62.100 0.068 0.000 1.008 175 T CB 1.482 70.368 68.868 0.032 0.000 1.170 175 T HN 0.425 nan 8.240 nan 0.000 0.509 176 D N 1.032 121.455 120.400 0.037 0.000 2.092 176 D HA -0.046 4.593 4.640 -0.002 0.000 0.193 176 D C 0.834 177.154 176.300 0.032 0.000 0.994 176 D CA 1.514 55.534 54.000 0.034 0.000 0.828 176 D CB 0.070 40.883 40.800 0.022 0.000 0.963 176 D HN 0.563 nan 8.370 nan 0.000 0.450 177 D N 0.202 120.613 120.400 0.018 0.000 2.352 177 D HA 0.032 4.671 4.640 -0.002 0.000 0.236 177 D C -0.131 176.154 176.300 -0.025 0.000 1.148 177 D CA -0.010 53.991 54.000 0.001 0.000 0.844 177 D CB -0.061 40.741 40.800 0.003 0.000 0.933 177 D HN 0.202 nan 8.370 nan 0.000 0.507 178 E N 0.413 120.605 120.200 -0.014 0.000 2.467 178 E HA 0.077 4.426 4.350 -0.002 0.000 0.264 178 E C -0.453 176.099 176.600 -0.079 0.000 1.020 178 E CA 0.464 56.847 56.400 -0.029 0.000 0.945 178 E CB 0.547 30.255 29.700 0.013 0.000 0.942 178 E HN 0.116 nan 8.360 nan 0.000 0.449 179 M N 1.701 121.247 119.600 -0.090 0.000 2.501 179 M HA 0.250 4.729 4.480 -0.002 0.000 0.293 179 M C -1.367 174.871 176.300 -0.103 0.000 1.192 179 M CA -0.317 54.907 55.300 -0.126 0.000 0.886 179 M CB 2.719 35.230 32.600 -0.148 0.000 1.710 179 M HN 0.284 nan 8.290 nan 0.000 0.457 180 T N 2.463 116.954 114.554 -0.104 0.000 2.963 180 T HA 0.616 4.965 4.350 -0.002 0.000 0.328 180 T C 0.185 174.841 174.700 -0.072 0.000 1.048 180 T CA 0.255 62.299 62.100 -0.093 0.000 1.033 180 T CB 1.101 69.911 68.868 -0.096 0.000 1.010 180 T HN 1.079 nan 8.240 nan 0.000 0.469 181 G N 2.611 111.372 108.800 -0.066 0.000 2.550 181 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.277 181 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.277 181 G C -0.088 174.811 174.900 -0.002 0.000 1.190 181 G CA 0.063 45.152 45.100 -0.020 0.000 0.971 181 G HN 0.721 nan 8.290 nan 0.000 0.559 182 Y N 0.424 120.718 120.300 -0.010 0.000 2.883 182 Y HA 0.558 5.107 4.550 -0.002 0.000 0.385 182 Y C 0.312 176.221 175.900 0.015 0.000 1.067 182 Y CA -0.474 57.638 58.100 0.019 0.000 1.682 182 Y CB 0.254 38.756 38.460 0.070 0.000 1.606 182 Y HN 0.396 nan 8.280 nan 0.000 0.508 183 V N 1.496 121.431 119.914 0.035 0.000 2.668 183 V HA 0.614 4.733 4.120 -0.002 0.000 0.304 183 V C -0.445 175.331 176.094 -0.530 0.000 1.071 183 V CA -0.941 61.230 62.300 -0.215 0.000 0.894 183 V CB 1.706 33.575 31.823 0.078 0.000 1.008 183 V HN 0.415 nan 8.190 nan 0.000 0.425 184 A N 3.163 125.202 122.820 -1.302 0.000 2.316 184 A HA 0.550 4.869 4.320 -0.002 0.000 0.284 184 A C 1.150 178.472 177.584 -0.437 0.000 1.115 184 A CA 0.300 51.772 52.037 -0.942 0.000 0.812 184 A CB 1.090 19.306 19.000 -1.308 0.000 1.064 184 A HN 0.825 nan 8.150 nan 0.000 0.489 185 T N 0.225 114.697 114.554 -0.135 0.000 2.942 185 T HA -0.077 4.272 4.350 -0.002 0.000 0.265 185 T C 1.920 176.746 174.700 0.209 0.000 1.062 185 T CA 1.728 63.893 62.100 0.109 0.000 1.139 185 T CB -0.294 68.635 68.868 0.101 0.000 0.883 185 T HN 0.792 nan 8.240 nan 0.000 0.468 186 R N -0.312 120.245 120.500 0.096 0.000 2.189 186 R HA -0.023 4.315 4.340 -0.002 0.000 0.223 186 R C 1.698 178.203 176.300 0.341 0.000 1.092 186 R CA 0.989 57.202 56.100 0.189 0.000 0.989 186 R CB -0.710 29.683 30.300 0.155 0.000 0.876 186 R HN 0.354 nan 8.270 nan 0.000 0.457 187 W N 0.342 121.715 121.300 0.122 0.000 2.421 187 W HA -0.033 4.626 4.660 -0.002 0.000 0.270 187 W C 0.697 177.103 176.519 -0.188 0.000 1.233 187 W CA 0.202 57.504 57.345 -0.072 0.000 1.226 187 W CB -0.547 28.747 29.460 -0.277 0.000 1.121 187 W HN 0.175 nan 8.180 nan 0.000 0.579 188 Y N -1.217 119.354 120.300 0.453 0.000 2.481 188 Y HA 0.280 4.829 4.550 -0.002 0.000 0.247 188 Y C 1.305 177.474 175.900 0.448 0.000 1.151 188 Y CA -0.693 57.655 58.100 0.413 0.000 1.238 188 Y CB -0.279 38.346 38.460 0.275 0.000 1.179 188 Y HN -0.402 nan 8.280 nan 0.000 0.524 189 R N 1.733 122.497 120.500 0.440 0.000 2.491 189 R HA 0.406 4.745 4.340 -0.002 0.000 0.283 189 R C 0.204 176.537 176.300 0.055 0.000 1.072 189 R CA -0.131 56.118 56.100 0.250 0.000 1.048 189 R CB 0.574 30.956 30.300 0.137 0.000 0.983 189 R HN 0.197 nan 8.270 nan 0.000 0.450 190 A N 5.944 128.706 122.820 -0.097 0.000 2.488 190 A HA 0.164 4.483 4.320 -0.002 0.000 0.249 190 A C -1.485 175.794 177.584 -0.508 0.000 1.083 190 A CA -1.189 50.490 52.037 -0.597 0.000 0.768 190 A CB 0.224 19.090 19.000 -0.223 0.000 1.017 190 A HN 0.566 nan 8.150 nan 0.000 0.496 191 P HA -0.158 nan 4.420 nan 0.000 0.223 191 P C 1.094 178.239 177.300 -0.258 0.000 1.151 191 P CA 1.211 64.058 63.100 -0.422 0.000 0.787 191 P CB 0.136 31.541 31.700 -0.492 0.000 0.788 192 E N 0.774 120.822 120.200 -0.254 0.000 2.110 192 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 192 E C 2.019 178.550 176.600 -0.114 0.000 0.988 192 E CA 1.067 57.378 56.400 -0.149 0.000 0.804 192 E CB -1.199 28.428 29.700 -0.121 0.000 0.745 192 E HN 0.281 nan 8.360 nan 0.000 0.458 193 I N 1.261 121.761 120.570 -0.116 0.000 2.110 193 I HA -0.246 3.923 4.170 -0.002 0.000 0.236 193 I C 3.071 179.139 176.117 -0.082 0.000 1.068 193 I CA 1.486 62.737 61.300 -0.082 0.000 1.333 193 I CB -0.405 37.558 38.000 -0.061 0.000 1.054 193 I HN 0.075 nan 8.210 nan 0.000 0.402 194 M N 0.517 120.066 119.600 -0.085 0.000 2.192 194 M HA -0.272 4.207 4.480 -0.002 0.000 0.256 194 M C 1.757 177.996 176.300 -0.101 0.000 1.076 194 M CA 2.042 57.300 55.300 -0.070 0.000 1.075 194 M CB 0.064 32.634 32.600 -0.050 0.000 1.368 194 M HN 0.224 nan 8.290 nan 0.000 0.406 195 L N -1.591 119.571 121.223 -0.102 0.000 2.519 195 L HA 0.175 4.514 4.340 -0.002 0.000 0.194 195 L C 0.940 177.752 176.870 -0.096 0.000 1.072 195 L CA -0.422 54.354 54.840 -0.107 0.000 0.845 195 L CB -0.543 41.475 42.059 -0.068 0.000 1.138 195 L HN 0.155 nan 8.230 nan 0.000 0.487 202 Q N 0.218 119.932 119.800 -0.143 0.000 2.311 202 Q HA -0.012 4.327 4.340 -0.002 0.000 0.203 202 Q C 1.552 177.454 176.000 -0.165 0.000 0.954 202 Q CA 1.931 57.545 55.803 -0.314 0.000 0.885 202 Q CB -0.171 28.205 28.738 -0.602 0.000 0.963 202 Q HN 0.741 nan 8.270 nan 0.000 0.471 203 T N -1.407 113.137 114.554 -0.016 0.000 3.051 203 T HA -0.069 4.280 4.350 -0.002 0.000 0.269 203 T C 1.993 176.789 174.700 0.161 0.000 1.127 203 T CA 0.873 63.038 62.100 0.108 0.000 1.107 203 T CB -0.667 68.265 68.868 0.107 0.000 0.898 203 T HN 0.242 nan 8.240 nan 0.000 0.517 204 V N 0.346 120.328 119.914 0.113 0.000 2.527 204 V HA -0.225 3.894 4.120 -0.002 0.000 0.255 204 V C 2.000 178.232 176.094 0.231 0.000 1.081 204 V CA 2.106 64.496 62.300 0.150 0.000 1.092 204 V CB -0.839 31.028 31.823 0.073 0.000 0.673 204 V HN 0.282 nan 8.190 nan 0.000 0.470 205 D N 0.475 121.009 120.400 0.224 0.000 2.149 205 D HA -0.025 4.614 4.640 -0.002 0.000 0.201 205 D C 2.234 178.659 176.300 0.208 0.000 0.972 205 D CA 1.395 55.535 54.000 0.235 0.000 0.835 205 D CB -0.094 40.895 40.800 0.316 0.000 0.966 205 D HN 0.445 nan 8.370 nan 0.000 0.476 206 I N 0.458 121.165 120.570 0.228 0.000 2.252 206 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 206 I C 2.442 178.677 176.117 0.197 0.000 1.102 206 I CA 0.710 62.116 61.300 0.178 0.000 1.385 206 I CB -1.109 36.993 38.000 0.171 0.000 1.064 206 I HN 0.269 nan 8.210 nan 0.000 0.414 207 W N 2.387 123.755 121.300 0.113 0.000 2.302 207 W HA -0.314 4.345 4.660 -0.002 0.000 0.320 207 W C 2.618 179.239 176.519 0.169 0.000 1.241 207 W CA 2.358 59.787 57.345 0.141 0.000 1.264 207 W CB -0.391 29.150 29.460 0.135 0.000 1.154 207 W HN 0.125 nan 8.180 nan 0.000 0.483 208 S N 0.599 116.519 115.700 0.366 0.000 2.370 208 S HA -0.200 4.269 4.470 -0.002 0.000 0.226 208 S C 1.829 176.513 174.600 0.140 0.000 1.033 208 S CA 1.790 60.167 58.200 0.296 0.000 1.011 208 S CB -0.856 62.502 63.200 0.264 0.000 0.852 208 S HN 0.158 nan 8.310 nan 0.000 0.457 209 V N 1.776 121.732 119.914 0.071 0.000 2.287 209 V HA -0.197 3.921 4.120 -0.002 0.000 0.248 209 V C 2.650 178.733 176.094 -0.019 0.000 1.053 209 V CA 2.043 64.352 62.300 0.014 0.000 1.027 209 V CB -1.574 30.250 31.823 0.003 0.000 0.646 209 V HN 0.598 nan 8.190 nan 0.000 0.447 210 G N -1.213 107.542 108.800 -0.075 0.000 2.418 210 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 210 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 210 G C 1.694 176.476 174.900 -0.197 0.000 1.158 210 G CA 1.288 46.293 45.100 -0.158 0.000 0.771 210 G HN 0.558 nan 8.290 nan 0.000 0.545 211 C N 0.184 119.366 119.300 -0.197 0.000 2.422 211 C HA 0.088 4.547 4.460 -0.002 0.000 0.279 211 C C 2.777 177.778 174.990 0.018 0.000 1.305 211 C CA 0.244 59.174 59.018 -0.147 0.000 1.757 211 C CB -0.951 26.768 27.740 -0.035 0.000 1.962 211 C HN 0.465 nan 8.230 nan 0.000 0.499 212 I N 0.407 121.042 120.570 0.108 0.000 2.233 212 I HA -0.241 3.928 4.170 -0.002 0.000 0.243 212 I C 2.667 178.796 176.117 0.021 0.000 1.093 212 I CA 1.554 62.926 61.300 0.119 0.000 1.380 212 I CB -0.375 37.661 38.000 0.060 0.000 1.067 212 I HN 0.334 nan 8.210 nan 0.000 0.413 213 M N 0.533 120.114 119.600 -0.032 0.000 2.159 213 M HA -0.209 4.270 4.480 -0.002 0.000 0.263 213 M C 2.342 178.575 176.300 -0.112 0.000 1.063 213 M CA 2.026 57.288 55.300 -0.064 0.000 1.110 213 M CB -0.102 32.452 32.600 -0.077 0.000 1.374 213 M HN 0.269 nan 8.290 nan 0.000 0.411 214 A N 0.216 122.946 122.820 -0.150 0.000 1.858 214 A HA -0.254 4.065 4.320 -0.002 0.000 0.216 214 A C 1.935 179.531 177.584 0.021 0.000 1.190 214 A CA 2.123 54.104 52.037 -0.093 0.000 0.617 214 A CB -0.997 17.963 19.000 -0.066 0.000 0.827 214 A HN 0.693 nan 8.150 nan 0.000 0.443 215 E N -0.303 119.897 120.200 -0.000 0.000 2.118 215 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 215 E C 1.916 178.538 176.600 0.038 0.000 0.992 215 E CA 1.165 57.582 56.400 0.027 0.000 0.804 215 E CB -0.220 29.527 29.700 0.079 0.000 0.741 215 E HN 0.639 nan 8.360 nan 0.000 0.458 216 L N 0.257 121.492 121.223 0.021 0.000 2.141 216 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 216 L C 2.378 179.275 176.870 0.044 0.000 1.094 216 L CA 0.714 55.561 54.840 0.011 0.000 0.763 216 L CB -0.225 41.800 42.059 -0.056 0.000 0.908 216 L HN 0.253 nan 8.230 nan 0.000 0.437 217 L N -0.893 120.356 121.223 0.044 0.000 2.179 217 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 217 L C 2.460 179.394 176.870 0.107 0.000 1.096 217 L CA 1.623 56.514 54.840 0.084 0.000 0.779 217 L CB -0.442 41.657 42.059 0.067 0.000 0.922 217 L HN 0.408 nan 8.230 nan 0.000 0.443 218 T N -5.553 109.056 114.554 0.092 0.000 2.971 218 T HA 0.294 4.643 4.350 -0.002 0.000 0.252 218 T C 1.456 176.168 174.700 0.021 0.000 1.022 218 T CA 0.509 62.640 62.100 0.051 0.000 0.980 218 T CB 0.994 69.872 68.868 0.016 0.000 1.044 218 T HN 0.345 nan 8.240 nan 0.000 0.501 219 G N 2.268 111.086 108.800 0.031 0.000 2.176 219 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.253 219 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.253 219 G C 0.062 174.963 174.900 0.000 0.000 0.979 219 G CA 0.100 45.214 45.100 0.024 0.000 0.641 219 G HN 0.949 nan 8.290 nan 0.000 0.530 220 R N -0.582 119.903 120.500 -0.025 0.000 2.837 220 R HA 0.733 5.072 4.340 -0.002 0.000 0.271 220 R C -0.430 175.814 176.300 -0.094 0.000 0.993 220 R CA -0.538 55.523 56.100 -0.065 0.000 0.931 220 R CB 0.456 30.693 30.300 -0.104 0.000 1.206 220 R HN 0.022 nan 8.270 nan 0.000 0.474 221 T N 2.238 116.708 114.554 -0.141 0.000 2.902 221 T HA 0.002 4.351 4.350 -0.002 0.000 0.301 221 T C 1.072 175.582 174.700 -0.317 0.000 1.012 221 T CA -0.180 61.791 62.100 -0.215 0.000 1.151 221 T CB 0.516 69.165 68.868 -0.364 0.000 0.946 221 T HN 0.488 nan 8.240 nan 0.000 0.542 222 L N 3.406 124.403 121.223 -0.375 0.000 2.027 222 L HA 0.180 4.519 4.340 -0.002 0.000 0.206 222 L C 0.262 176.721 176.870 -0.685 0.000 1.074 222 L CA 1.850 56.320 54.840 -0.617 0.000 0.745 222 L CB -0.087 41.463 42.059 -0.847 0.000 0.898 222 L HN 0.597 nan 8.230 nan 0.000 0.433 223 F N 0.799 120.598 119.950 -0.252 0.000 2.550 223 F HA 0.398 4.924 4.527 -0.002 0.000 0.348 223 F C -2.072 173.454 175.800 -0.457 0.000 1.219 223 F CA -2.873 54.992 58.000 -0.224 0.000 1.203 223 F CB 0.239 39.216 39.000 -0.039 0.000 1.436 223 F HN 0.022 nan 8.300 nan 0.000 0.541 224 P HA 0.129 nan 4.420 nan 0.000 0.218 224 P C 0.683 177.681 177.300 -0.504 0.000 1.793 224 P CA 0.176 62.558 63.100 -1.197 0.000 0.941 224 P CB 0.177 31.281 31.700 -0.993 0.000 1.919 225 G N 1.138 109.856 108.800 -0.136 0.000 2.432 225 G HA2 0.116 4.075 3.960 -0.002 0.000 0.239 225 G HA3 0.116 4.075 3.960 -0.002 0.000 0.239 225 G C 1.305 176.361 174.900 0.259 0.000 1.291 225 G CA -0.008 45.154 45.100 0.103 0.000 0.863 225 G HN 0.315 nan 8.290 nan 0.000 0.560 226 T N -0.887 113.765 114.554 0.163 0.000 2.867 226 T HA 0.031 4.380 4.350 -0.002 0.000 0.268 226 T C 0.583 175.382 174.700 0.166 0.000 1.057 226 T CA 1.437 63.643 62.100 0.177 0.000 1.136 226 T CB -0.318 68.608 68.868 0.098 0.000 0.874 226 T HN 0.784 nan 8.240 nan 0.000 0.466 227 D N -0.970 119.506 120.400 0.127 0.000 2.725 227 D HA 0.195 4.834 4.640 -0.002 0.000 0.292 227 D C 0.490 176.825 176.300 0.058 0.000 1.288 227 D CA -0.373 53.682 54.000 0.092 0.000 0.784 227 D CB 0.070 40.893 40.800 0.037 0.000 1.308 227 D HN 0.235 nan 8.370 nan 0.000 0.429 228 H N -0.332 118.767 119.070 0.048 0.000 2.387 228 H HA 0.054 4.609 4.556 -0.002 0.000 0.299 228 H C 1.294 176.638 175.328 0.026 0.000 1.090 228 H CA 1.746 57.811 56.048 0.029 0.000 1.332 228 H CB -0.227 29.531 29.762 -0.008 0.000 1.386 228 H HN 0.402 nan 8.280 nan 0.000 0.516 229 I N 0.205 120.383 120.570 -0.652 0.000 2.406 229 I HA -0.139 4.030 4.170 -0.002 0.000 0.249 229 I C 1.963 178.025 176.117 -0.092 0.000 1.122 229 I CA 1.395 62.493 61.300 -0.337 0.000 1.431 229 I CB -0.234 37.558 38.000 -0.347 0.000 1.087 229 I HN 0.323 nan 8.210 nan 0.000 0.424 230 D N 0.668 121.020 120.400 -0.080 0.000 2.117 230 D HA -0.243 4.396 4.640 -0.002 0.000 0.198 230 D C 2.114 178.416 176.300 0.003 0.000 0.982 230 D CA 1.314 55.303 54.000 -0.020 0.000 0.828 230 D CB 0.113 40.914 40.800 0.002 0.000 0.967 230 D HN 0.129 nan 8.370 nan 0.000 0.464 231 Q N 0.058 119.874 119.800 0.026 0.000 2.050 231 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 231 Q C 2.316 178.295 176.000 -0.036 0.000 0.980 231 Q CA 1.392 57.217 55.803 0.037 0.000 0.840 231 Q CB -0.533 28.267 28.738 0.103 0.000 0.898 231 Q HN 0.471 nan 8.270 nan 0.000 0.424 232 L N 0.394 121.613 121.223 -0.007 0.000 2.017 232 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 232 L C 2.425 179.271 176.870 -0.040 0.000 1.073 232 L CA 2.054 56.879 54.840 -0.024 0.000 0.745 232 L CB -0.522 41.581 42.059 0.073 0.000 0.894 232 L HN 0.278 nan 8.230 nan 0.000 0.432 233 K N 0.101 120.495 120.400 -0.010 0.000 2.113 233 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 233 K C 1.989 178.578 176.600 -0.019 0.000 1.047 233 K CA 2.055 58.334 56.287 -0.013 0.000 0.928 233 K CB -0.316 32.181 32.500 -0.005 0.000 0.716 233 K HN 0.490 nan 8.250 nan 0.000 0.446 234 L N 0.604 121.812 121.223 -0.025 0.000 2.109 234 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 234 L C 2.519 179.365 176.870 -0.040 0.000 1.086 234 L CA 0.798 55.649 54.840 0.018 0.000 0.760 234 L CB -0.304 41.802 42.059 0.079 0.000 0.910 234 L HN 0.191 nan 8.230 nan 0.000 0.437 235 I N -0.123 120.253 120.570 -0.323 0.000 2.142 235 I HA -0.317 3.852 4.170 -0.002 0.000 0.240 235 I C 2.414 178.485 176.117 -0.077 0.000 1.078 235 I CA 1.408 62.393 61.300 -0.525 0.000 1.343 235 I CB -0.222 37.498 38.000 -0.467 0.000 1.046 235 I HN 0.178 nan 8.210 nan 0.000 0.405 236 L N -0.072 121.128 121.223 -0.039 0.000 2.131 236 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 236 L C 2.729 179.627 176.870 0.046 0.000 1.092 236 L CA 1.018 55.870 54.840 0.020 0.000 0.759 236 L CB -0.706 41.350 42.059 -0.006 0.000 0.903 236 L HN 0.254 nan 8.230 nan 0.000 0.435 237 R N 0.265 120.787 120.500 0.037 0.000 2.105 237 R HA -0.210 4.129 4.340 -0.002 0.000 0.239 237 R C 2.249 178.594 176.300 0.076 0.000 1.135 237 R CA 1.609 57.735 56.100 0.045 0.000 0.967 237 R CB -0.292 30.028 30.300 0.033 0.000 0.861 237 R HN 0.239 nan 8.270 nan 0.000 0.442 238 L N 0.093 121.394 121.223 0.130 0.000 2.068 238 L HA -0.090 4.249 4.340 -0.002 0.000 0.204 238 L C 2.000 179.022 176.870 0.253 0.000 1.076 238 L CA 1.448 56.378 54.840 0.149 0.000 0.753 238 L CB 0.040 42.237 42.059 0.231 0.000 0.910 238 L HN 0.079 nan 8.230 nan 0.000 0.439 239 V N -3.426 116.651 119.914 0.272 0.000 3.645 239 V HA 0.671 4.790 4.120 -0.002 0.000 0.275 239 V C 0.860 177.069 176.094 0.192 0.000 1.356 239 V CA 0.126 62.620 62.300 0.325 0.000 1.051 239 V CB -0.768 31.276 31.823 0.368 0.000 0.828 239 V HN 0.581 nan 8.190 nan 0.000 0.441 240 G N 1.207 110.088 108.800 0.136 0.000 2.699 240 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.686 240 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.686 240 G C -0.255 174.680 174.900 0.059 0.000 1.301 240 G CA -0.336 44.814 45.100 0.083 0.000 0.816 240 G HN 1.201 nan 8.290 nan 0.000 0.595 241 T N 0.646 115.217 114.554 0.029 0.000 2.900 241 T HA 0.574 4.923 4.350 -0.002 0.000 0.307 241 T C -1.535 173.174 174.700 0.014 0.000 1.065 241 T CA -0.271 61.833 62.100 0.007 0.000 1.105 241 T CB 1.130 69.990 68.868 -0.013 0.000 0.979 241 T HN 0.733 nan 8.240 nan 0.000 0.544 242 P HA 0.277 nan 4.420 nan 0.000 0.269 242 P C 0.493 177.796 177.300 0.006 0.000 1.209 242 P CA -0.253 62.852 63.100 0.008 0.000 0.776 242 P CB 0.339 32.038 31.700 -0.001 0.000 0.876 243 G N 0.532 109.338 108.800 0.010 0.000 2.543 243 G HA2 0.381 4.340 3.960 -0.002 0.000 0.290 243 G HA3 0.381 4.340 3.960 -0.002 0.000 0.290 243 G C 1.135 176.037 174.900 0.004 0.000 1.310 243 G CA -0.065 45.039 45.100 0.007 0.000 1.025 243 G HN 0.483 nan 8.290 nan 0.000 0.502 244 A N -0.771 122.051 122.820 0.003 0.000 1.892 244 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 244 A C 2.075 179.660 177.584 0.002 0.000 1.188 244 A CA 2.247 54.285 52.037 0.002 0.000 0.631 244 A CB -0.664 18.337 19.000 0.002 0.000 0.822 244 A HN 0.746 nan 8.150 nan 0.000 0.447 245 E N -1.035 119.168 120.200 0.004 0.000 2.031 245 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 245 E C 1.986 178.588 176.600 0.004 0.000 0.994 245 E CA 1.245 57.648 56.400 0.005 0.000 0.800 245 E CB -0.260 29.444 29.700 0.007 0.000 0.752 245 E HN 0.460 nan 8.360 nan 0.000 0.447 246 L N 1.165 122.391 121.223 0.006 0.000 2.081 246 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 246 L C 2.028 178.898 176.870 -0.000 0.000 1.080 246 L CA 1.549 56.391 54.840 0.003 0.000 0.754 246 L CB -0.436 41.626 42.059 0.006 0.000 0.893 246 L HN 0.156 nan 8.230 nan 0.000 0.433 247 L N -0.977 120.246 121.223 -0.000 0.000 2.131 247 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 247 L C 2.523 179.393 176.870 -0.000 0.000 1.092 247 L CA 1.351 56.191 54.840 -0.001 0.000 0.759 247 L CB -0.479 41.579 42.059 -0.002 0.000 0.903 247 L HN 0.249 nan 8.230 nan 0.000 0.435 248 K N 0.275 120.675 120.400 -0.000 0.000 2.097 248 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 248 K C 1.972 178.571 176.600 -0.002 0.000 1.050 248 K CA 1.197 57.484 56.287 -0.001 0.000 0.938 248 K CB -0.022 32.478 32.500 0.000 0.000 0.718 248 K HN 0.201 nan 8.250 nan 0.000 0.442 249 K N 0.625 121.024 120.400 -0.002 0.000 2.439 249 K HA 0.046 4.365 4.320 -0.002 0.000 0.197 249 K C 0.269 176.864 176.600 -0.008 0.000 1.041 249 K CA 0.402 56.686 56.287 -0.005 0.000 0.970 249 K CB 0.100 32.597 32.500 -0.004 0.000 0.773 249 K HN 0.095 nan 8.250 nan 0.000 0.479 250 I N 2.047 122.613 120.570 -0.007 0.000 2.421 250 I HA -0.080 4.089 4.170 -0.002 0.000 0.291 250 I C 1.497 177.610 176.117 -0.007 0.000 1.089 250 I CA -0.172 61.123 61.300 -0.008 0.000 1.354 250 I CB 1.142 39.139 38.000 -0.004 0.000 1.413 250 I HN 0.145 nan 8.210 nan 0.000 0.513 251 S N 3.228 118.922 115.700 -0.011 0.000 2.436 251 S HA -0.066 4.403 4.470 -0.002 0.000 0.228 251 S C 1.177 175.772 174.600 -0.010 0.000 1.014 251 S CA 0.106 58.300 58.200 -0.010 0.000 0.950 251 S CB 0.103 63.295 63.200 -0.014 0.000 0.784 251 S HN 0.576 nan 8.310 nan 0.000 0.504 252 S N 1.513 117.206 115.700 -0.011 0.000 2.405 252 S HA 0.225 4.694 4.470 -0.002 0.000 0.291 252 S C 0.957 175.556 174.600 -0.001 0.000 1.137 252 S CA -0.466 57.728 58.200 -0.011 0.000 1.061 252 S CB 0.182 63.371 63.200 -0.019 0.000 1.001 252 S HN 0.537 nan 8.310 nan 0.000 0.507 253 E N 2.962 123.162 120.200 0.001 0.000 2.164 253 E HA -0.180 4.169 4.350 -0.002 0.000 0.206 253 E C 1.026 177.638 176.600 0.020 0.000 1.032 253 E CA 1.565 57.970 56.400 0.008 0.000 0.832 253 E CB -0.063 29.640 29.700 0.005 0.000 0.742 253 E HN 0.838 nan 8.360 nan 0.000 0.460 257 N N 0.865 119.601 118.700 0.060 0.000 2.061 257 N HA -0.194 4.545 4.740 -0.002 0.000 0.193 257 N C 1.494 177.049 175.510 0.075 0.000 1.030 257 N CA 2.026 55.111 53.050 0.058 0.000 0.856 257 N CB -0.415 38.112 38.487 0.067 0.000 1.023 257 N HN 0.277 nan 8.380 nan 0.000 0.424 258 Y N 0.662 120.962 120.300 -0.001 0.000 2.153 258 Y HA 0.040 4.589 4.550 -0.002 0.000 0.289 258 Y C 2.239 178.141 175.900 0.003 0.000 1.127 258 Y CA 1.201 59.304 58.100 0.005 0.000 1.131 258 Y CB -0.500 37.968 38.460 0.013 0.000 0.995 258 Y HN 0.071 nan 8.280 nan 0.000 0.505 259 I N 0.189 120.693 120.570 -0.110 0.000 2.546 259 I HA -0.250 3.919 4.170 -0.002 0.000 0.255 259 I C 2.429 178.458 176.117 -0.146 0.000 1.163 259 I CA 1.303 62.485 61.300 -0.197 0.000 1.457 259 I CB -0.276 37.709 38.000 -0.025 0.000 1.092 259 I HN 0.433 nan 8.210 nan 0.000 0.434 260 Q N 0.154 119.905 119.800 -0.081 0.000 2.167 260 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 260 Q C 2.159 178.112 176.000 -0.079 0.000 0.970 260 Q CA 1.793 57.561 55.803 -0.060 0.000 0.855 260 Q CB 0.045 28.767 28.738 -0.026 0.000 0.911 260 Q HN 0.624 nan 8.270 nan 0.000 0.438 261 S N -0.547 115.087 115.700 -0.110 0.000 2.522 261 S HA 0.060 4.529 4.470 -0.002 0.000 0.227 261 S C 0.793 175.310 174.600 -0.137 0.000 0.986 261 S CA -0.195 57.943 58.200 -0.102 0.000 0.929 261 S CB -0.199 62.953 63.200 -0.079 0.000 0.769 261 S HN 0.257 nan 8.310 nan 0.000 0.529 262 L N 2.851 123.953 121.223 -0.201 0.000 2.410 262 L HA 0.182 4.521 4.340 -0.002 0.000 0.273 262 L C 0.544 177.352 176.870 -0.103 0.000 1.144 262 L CA -0.323 54.407 54.840 -0.183 0.000 0.863 262 L CB 0.096 42.012 42.059 -0.239 0.000 1.140 262 L HN 0.082 nan 8.230 nan 0.000 0.463 263 T N 3.604 118.112 114.554 -0.077 0.000 2.891 263 T HA -0.067 4.282 4.350 -0.002 0.000 0.296 263 T C 0.342 175.017 174.700 -0.041 0.000 1.025 263 T CA 0.083 62.153 62.100 -0.049 0.000 1.149 263 T CB -0.032 68.814 68.868 -0.037 0.000 1.007 263 T HN 0.485 nan 8.240 nan 0.000 0.528 264 Q N 3.349 123.132 119.800 -0.030 0.000 2.274 264 Q HA 0.239 4.578 4.340 -0.002 0.000 0.280 264 Q C -0.181 175.813 176.000 -0.010 0.000 1.047 264 Q CA 0.407 56.199 55.803 -0.019 0.000 0.907 264 Q CB 0.422 29.153 28.738 -0.012 0.000 1.171 264 Q HN 0.565 nan 8.270 nan 0.000 0.381 265 M N 4.201 123.799 119.600 -0.003 0.000 2.578 265 M HA 0.479 4.958 4.480 -0.002 0.000 0.321 265 M C -2.275 174.038 176.300 0.022 0.000 1.182 265 M CA -2.124 53.181 55.300 0.008 0.000 0.965 265 M CB 1.842 34.448 32.600 0.009 0.000 1.694 265 M HN 0.389 nan 8.290 nan 0.000 0.461 266 P HA 0.217 nan 4.420 nan 0.000 0.290 266 P C -1.397 175.942 177.300 0.066 0.000 1.276 266 P CA -0.661 62.463 63.100 0.040 0.000 0.808 266 P CB 0.837 32.556 31.700 0.031 0.000 0.966 267 K N 3.501 123.955 120.400 0.089 0.000 2.561 267 K HA 0.004 4.323 4.320 -0.002 0.000 0.280 267 K C -0.001 176.688 176.600 0.149 0.000 0.975 267 K CA 0.184 56.560 56.287 0.149 0.000 1.024 267 K CB 0.043 32.632 32.500 0.148 0.000 0.883 267 K HN 0.386 nan 8.250 nan 0.000 0.496 268 M N 3.077 122.796 119.600 0.199 0.000 2.228 268 M HA 0.021 4.500 4.480 -0.002 0.000 0.326 268 M C 0.435 176.884 176.300 0.247 0.000 1.122 268 M CA 0.090 55.486 55.300 0.160 0.000 1.161 268 M CB 0.613 33.258 32.600 0.075 0.000 1.437 268 M HN 0.662 nan 8.290 nan 0.000 0.465 269 N N 0.838 119.633 118.700 0.159 0.000 2.416 269 N HA -0.011 4.728 4.740 -0.002 0.000 0.271 269 N C 0.091 175.760 175.510 0.265 0.000 1.245 269 N CA -0.223 52.930 53.050 0.172 0.000 0.940 269 N CB 0.365 38.906 38.487 0.089 0.000 1.175 269 N HN 0.463 nan 8.380 nan 0.000 0.483 270 F N 2.854 122.845 119.950 0.068 0.000 2.202 270 F HA -0.134 4.391 4.527 -0.002 0.000 0.301 270 F C 2.388 178.292 175.800 0.174 0.000 1.082 270 F CA 0.764 58.861 58.000 0.162 0.000 1.313 270 F CB -0.824 38.311 39.000 0.225 0.000 1.024 270 F HN 0.639 nan 8.300 nan 0.000 0.495 271 A N 0.329 123.314 122.820 0.275 0.000 1.948 271 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 271 A C 1.982 179.623 177.584 0.094 0.000 1.177 271 A CA 2.057 54.194 52.037 0.167 0.000 0.636 271 A CB -0.671 18.389 19.000 0.100 0.000 0.815 271 A HN 0.395 nan 8.150 nan 0.000 0.449 272 N N -0.373 118.354 118.700 0.044 0.000 2.353 272 N HA 0.032 4.771 4.740 -0.002 0.000 0.185 272 N C 1.368 176.801 175.510 -0.128 0.000 1.098 272 N CA 1.041 54.075 53.050 -0.027 0.000 0.872 272 N CB 0.123 38.598 38.487 -0.020 0.000 0.970 272 N HN 0.341 nan 8.380 nan 0.000 0.467 273 V N -0.209 119.563 119.914 -0.238 0.000 2.446 273 V HA 0.015 4.134 4.120 -0.002 0.000 0.244 273 V C 0.399 176.075 176.094 -0.697 0.000 1.039 273 V CA 1.050 62.997 62.300 -0.587 0.000 1.045 273 V CB -0.445 30.770 31.823 -1.012 0.000 0.681 273 V HN 0.036 nan 8.190 nan 0.000 0.459 274 F N 1.218 121.119 119.950 -0.080 0.000 2.461 274 F HA 0.482 5.008 4.527 -0.001 0.000 0.321 274 F C 0.411 176.191 175.800 -0.034 0.000 1.203 274 F CA -0.921 57.040 58.000 -0.066 0.000 1.238 274 F CB -0.483 38.478 39.000 -0.065 0.000 1.528 274 F HN -0.034 nan 8.300 nan 0.000 0.554 275 I N 1.511 122.100 120.570 0.031 0.000 2.668 275 I HA 0.180 4.349 4.170 -0.002 0.000 0.285 275 I C 1.378 177.525 176.117 0.050 0.000 1.168 275 I CA 0.598 61.912 61.300 0.024 0.000 1.424 275 I CB -0.094 37.898 38.000 -0.014 0.000 1.377 275 I HN 0.772 nan 8.210 nan 0.000 0.560 276 G N 4.168 112.998 108.800 0.050 0.000 2.199 276 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.254 276 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.254 276 G C 0.463 175.397 174.900 0.057 0.000 0.982 276 G CA 0.015 45.143 45.100 0.047 0.000 0.632 276 G HN 1.019 nan 8.290 nan 0.000 0.529 277 A N 0.082 122.946 122.820 0.073 0.000 2.425 277 A HA 0.518 4.837 4.320 -0.002 0.000 0.242 277 A C 0.808 178.409 177.584 0.028 0.000 1.077 277 A CA 0.445 52.516 52.037 0.056 0.000 0.781 277 A CB 0.138 19.168 19.000 0.050 0.000 1.020 277 A HN 0.791 nan 8.150 nan 0.000 0.494 278 N N 1.661 120.374 118.700 0.022 0.000 2.223 278 N HA -0.047 4.692 4.740 -0.002 0.000 0.271 278 N C -1.573 173.909 175.510 -0.048 0.000 1.315 278 N CA -0.966 52.090 53.050 0.010 0.000 0.835 278 N CB 0.590 39.116 38.487 0.064 0.000 1.066 278 N HN 0.239 nan 8.380 nan 0.000 0.486 279 P HA -0.180 nan 4.420 nan 0.000 0.216 279 P C 1.613 178.874 177.300 -0.065 0.000 1.157 279 P CA 0.755 63.839 63.100 -0.027 0.000 0.880 279 P CB 0.239 31.934 31.700 -0.007 0.000 0.791 280 L N -0.495 120.688 121.223 -0.067 0.000 2.043 280 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 280 L C 2.482 179.167 176.870 -0.308 0.000 1.075 280 L CA 2.087 56.881 54.840 -0.076 0.000 0.752 280 L CB -2.124 39.933 42.059 -0.002 0.000 0.891 280 L HN -0.049 nan 8.230 nan 0.000 0.432 281 A N -1.173 121.254 122.820 -0.655 0.000 1.877 281 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 281 A C 2.448 179.736 177.584 -0.494 0.000 1.186 281 A CA 1.866 53.316 52.037 -0.978 0.000 0.620 281 A CB -0.871 17.629 19.000 -0.833 0.000 0.822 281 A HN 0.224 nan 8.150 nan 0.000 0.443 282 V N 0.712 120.458 119.914 -0.280 0.000 2.407 282 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 282 V C 2.395 178.413 176.094 -0.126 0.000 1.055 282 V CA 2.276 64.497 62.300 -0.131 0.000 1.049 282 V CB -0.656 31.180 31.823 0.021 0.000 0.662 282 V HN 0.717 nan 8.190 nan 0.000 0.455 283 D N -0.078 120.245 120.400 -0.129 0.000 2.117 283 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 283 D C 2.140 178.308 176.300 -0.220 0.000 0.987 283 D CA 1.382 55.313 54.000 -0.115 0.000 0.829 283 D CB 0.175 40.984 40.800 0.014 0.000 0.961 283 D HN 0.379 nan 8.370 nan 0.000 0.460 284 L N 0.834 121.856 121.223 -0.336 0.000 2.093 284 L HA -0.066 4.272 4.340 -0.002 0.000 0.208 284 L C 2.325 179.027 176.870 -0.280 0.000 1.085 284 L CA 1.142 55.685 54.840 -0.495 0.000 0.755 284 L CB -0.555 41.181 42.059 -0.539 0.000 0.904 284 L HN 0.053 nan 8.230 nan 0.000 0.435 285 L N -0.693 120.390 121.223 -0.234 0.000 2.056 285 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 285 L C 2.518 179.374 176.870 -0.024 0.000 1.078 285 L CA 1.368 56.129 54.840 -0.131 0.000 0.749 285 L CB -0.354 41.595 42.059 -0.184 0.000 0.901 285 L HN 0.315 nan 8.230 nan 0.000 0.433 286 E N -0.017 120.073 120.200 -0.183 0.000 2.085 286 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 286 E C 2.073 178.564 176.600 -0.181 0.000 0.994 286 E CA 1.354 57.506 56.400 -0.413 0.000 0.801 286 E CB 0.100 29.453 29.700 -0.578 0.000 0.743 286 E HN 0.315 nan 8.360 nan 0.000 0.453 287 K N -0.433 119.873 120.400 -0.155 0.000 2.365 287 K HA -0.026 4.293 4.320 -0.002 0.000 0.199 287 K C 1.853 178.435 176.600 -0.029 0.000 1.045 287 K CA 0.810 57.044 56.287 -0.089 0.000 0.962 287 K CB 0.120 32.546 32.500 -0.123 0.000 0.759 287 K HN 0.154 nan 8.250 nan 0.000 0.469 288 M N -0.118 119.462 119.600 -0.033 0.000 2.325 288 M HA 0.015 4.494 4.480 -0.002 0.000 0.265 288 M C 0.577 176.919 176.300 0.070 0.000 1.094 288 M CA 0.980 56.288 55.300 0.014 0.000 1.161 288 M CB 0.335 32.913 32.600 -0.036 0.000 1.358 288 M HN -0.005 nan 8.290 nan 0.000 0.446 289 L N 2.245 123.494 121.223 0.043 0.000 2.865 289 L HA 0.239 4.578 4.340 -0.002 0.000 0.233 289 L C -0.189 176.887 176.870 0.343 0.000 1.320 289 L CA -0.745 54.120 54.840 0.042 0.000 1.225 289 L CB -0.488 41.534 42.059 -0.061 0.000 1.542 289 L HN 0.033 nan 8.230 nan 0.000 0.432 290 V N -1.622 118.499 119.914 0.346 0.000 2.472 290 V HA 0.303 4.421 4.120 -0.002 0.000 0.290 290 V C 1.155 177.442 176.094 0.323 0.000 1.037 290 V CA -0.513 61.950 62.300 0.272 0.000 0.908 290 V CB 1.997 33.904 31.823 0.141 0.000 0.985 290 V HN 0.436 nan 8.190 nan 0.000 0.454 291 L N 1.740 123.098 121.223 0.224 0.000 2.017 291 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 291 L C 1.397 178.286 176.870 0.032 0.000 1.073 291 L CA 1.607 56.499 54.840 0.087 0.000 0.745 291 L CB -0.235 41.851 42.059 0.046 0.000 0.894 291 L HN 0.877 nan 8.230 nan 0.000 0.432 292 D N -0.225 120.205 120.400 0.051 0.000 2.338 292 D HA -0.018 4.621 4.640 -0.002 0.000 0.255 292 D C 1.199 177.527 176.300 0.045 0.000 1.237 292 D CA 0.274 54.292 54.000 0.031 0.000 0.883 292 D CB 1.278 42.095 40.800 0.029 0.000 1.087 292 D HN 0.098 nan 8.370 nan 0.000 0.485 293 S N 2.580 118.296 115.700 0.027 0.000 2.515 293 S HA -0.119 4.350 4.470 -0.002 0.000 0.231 293 S C 0.944 175.565 174.600 0.035 0.000 0.987 293 S CA 0.345 58.569 58.200 0.039 0.000 0.936 293 S CB 0.106 63.314 63.200 0.014 0.000 0.766 293 S HN 0.419 nan 8.310 nan 0.000 0.528 294 D N 1.178 121.593 120.400 0.025 0.000 2.363 294 D HA 0.139 4.778 4.640 -0.002 0.000 0.220 294 D C 1.331 177.649 176.300 0.030 0.000 0.994 294 D CA 0.733 54.746 54.000 0.022 0.000 0.890 294 D CB 0.081 40.889 40.800 0.014 0.000 0.906 294 D HN 0.439 nan 8.370 nan 0.000 0.530 295 K N -0.534 119.890 120.400 0.040 0.000 2.450 295 K HA 0.167 4.486 4.320 -0.002 0.000 0.206 295 K C 0.594 177.226 176.600 0.053 0.000 1.148 295 K CA -0.318 55.994 56.287 0.041 0.000 1.014 295 K CB 1.222 33.744 32.500 0.036 0.000 0.966 295 K HN -0.153 nan 8.250 nan 0.000 0.566 296 R N 1.415 121.959 120.500 0.073 0.000 2.640 296 R HA 0.081 4.420 4.340 -0.002 0.000 0.270 296 R C -0.241 176.103 176.300 0.074 0.000 1.024 296 R CA 0.069 56.225 56.100 0.094 0.000 1.085 296 R CB 0.272 30.654 30.300 0.136 0.000 0.963 296 R HN 0.132 nan 8.270 nan 0.000 0.426 297 I N 3.165 123.773 120.570 0.064 0.000 2.634 297 I HA -0.005 4.164 4.170 -0.002 0.000 0.284 297 I C 0.589 176.753 176.117 0.078 0.000 1.124 297 I CA 0.239 61.572 61.300 0.055 0.000 1.417 297 I CB 1.013 39.027 38.000 0.023 0.000 1.396 297 I HN 0.785 nan 8.210 nan 0.000 0.571 298 T N 3.537 118.139 114.554 0.081 0.000 2.881 298 T HA 0.438 4.787 4.350 -0.002 0.000 0.278 298 T C 1.087 175.844 174.700 0.095 0.000 0.982 298 T CA -0.150 62.011 62.100 0.103 0.000 0.989 298 T CB 1.628 70.555 68.868 0.097 0.000 1.058 298 T HN 0.683 nan 8.240 nan 0.000 0.529 299 A N 0.913 123.795 122.820 0.104 0.000 1.883 299 A HA 0.127 4.446 4.320 -0.002 0.000 0.217 299 A C 2.625 180.226 177.584 0.029 0.000 1.186 299 A CA 2.041 54.095 52.037 0.029 0.000 0.624 299 A CB -1.592 17.378 19.000 -0.051 0.000 0.822 299 A HN 1.250 nan 8.150 nan 0.000 0.444 300 A N -0.987 121.868 122.820 0.058 0.000 1.898 300 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 300 A C 2.120 179.749 177.584 0.075 0.000 1.181 300 A CA 1.626 53.704 52.037 0.068 0.000 0.620 300 A CB -0.544 18.505 19.000 0.081 0.000 0.819 300 A HN 0.643 nan 8.150 nan 0.000 0.442 301 Q N -0.570 119.277 119.800 0.078 0.000 2.050 301 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 301 Q C 2.374 178.437 176.000 0.104 0.000 0.980 301 Q CA 1.573 57.427 55.803 0.084 0.000 0.840 301 Q CB -0.392 28.393 28.738 0.078 0.000 0.898 301 Q HN 0.676 nan 8.270 nan 0.000 0.424 302 A N 0.509 123.396 122.820 0.111 0.000 2.015 302 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 302 A C 1.979 179.748 177.584 0.308 0.000 1.163 302 A CA 0.908 53.058 52.037 0.188 0.000 0.646 302 A CB -0.515 18.583 19.000 0.162 0.000 0.806 302 A HN 0.295 nan 8.150 nan 0.000 0.448 303 L N -1.079 120.214 121.223 0.117 0.000 2.275 303 L HA -0.115 4.224 4.340 -0.002 0.000 0.215 303 L C 2.640 179.410 176.870 -0.167 0.000 1.119 303 L CA 0.886 55.749 54.840 0.038 0.000 0.790 303 L CB -0.231 41.827 42.059 -0.001 0.000 0.919 303 L HN 0.413 nan 8.230 nan 0.000 0.443 304 A N -2.439 120.270 122.820 -0.186 0.000 2.238 304 A HA -0.024 4.295 4.320 -0.002 0.000 0.210 304 A C 0.979 178.574 177.584 0.019 0.000 1.179 304 A CA -0.187 51.646 52.037 -0.340 0.000 0.827 304 A CB -0.531 18.425 19.000 -0.072 0.000 0.856 304 A HN 0.330 nan 8.150 nan 0.000 0.488 305 H N -0.112 119.003 119.070 0.075 0.000 2.897 305 H HA 0.219 4.774 4.556 -0.002 0.000 0.347 305 H C 1.371 176.749 175.328 0.084 0.000 1.068 305 H CA 0.374 56.475 56.048 0.090 0.000 1.426 305 H CB 1.026 30.851 29.762 0.105 0.000 1.410 305 H HN 0.186 nan 8.280 nan 0.000 0.597 306 A N 5.132 127.683 122.820 -0.448 0.000 2.121 306 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 306 A C 1.929 179.427 177.584 -0.143 0.000 1.154 306 A CA 0.720 52.616 52.037 -0.235 0.000 0.679 306 A CB -0.672 18.175 19.000 -0.255 0.000 0.795 306 A HN 0.854 nan 8.150 nan 0.000 0.458 307 Y N 0.154 120.225 120.300 -0.383 0.000 2.193 307 Y HA -0.217 4.333 4.550 0.000 0.000 0.285 307 Y C 0.926 176.665 175.900 -0.269 0.000 1.166 307 Y CA 1.298 59.198 58.100 -0.333 0.000 1.181 307 Y CB -0.489 37.704 38.460 -0.444 0.000 0.976 307 Y HN 0.325 nan 8.280 nan 0.000 0.520 308 F N -0.582 119.386 119.950 0.030 0.000 2.645 308 F HA 0.392 4.918 4.527 -0.001 0.000 0.300 308 F C 2.027 177.831 175.800 0.006 0.000 1.115 308 F CA 0.102 58.087 58.000 -0.025 0.000 1.355 308 F CB -1.060 37.995 39.000 0.091 0.000 1.026 308 F HN 0.080 nan 8.300 nan 0.000 0.536 309 A N 0.587 123.470 122.820 0.105 0.000 2.032 309 A HA -0.270 4.049 4.320 -0.002 0.000 0.221 309 A C 2.304 179.890 177.584 0.003 0.000 1.165 309 A CA 1.976 54.061 52.037 0.080 0.000 0.645 309 A CB -0.677 18.338 19.000 0.025 0.000 0.807 309 A HN 0.585 nan 8.150 nan 0.000 0.453 310 Q N -2.646 117.097 119.800 -0.095 0.000 2.435 310 Q HA -0.052 4.287 4.340 -0.002 0.000 0.207 310 Q C 1.120 176.830 176.000 -0.482 0.000 0.956 310 Q CA 1.265 56.890 55.803 -0.296 0.000 0.917 310 Q CB -0.243 28.254 28.738 -0.402 0.000 0.997 310 Q HN 0.707 nan 8.270 nan 0.000 0.497 311 Y N -0.637 119.532 120.300 -0.219 0.000 2.535 311 Y HA 0.193 4.740 4.550 -0.004 0.000 0.264 311 Y C 0.703 176.404 175.900 -0.332 0.000 1.087 311 Y CA -0.450 57.383 58.100 -0.444 0.000 1.285 311 Y CB 0.160 38.024 38.460 -0.993 0.000 1.200 311 Y HN 0.226 nan 8.280 nan 0.000 0.514 312 H N 1.818 120.838 119.070 -0.084 0.000 3.070 312 H HA 0.027 4.585 4.556 0.003 0.000 0.313 312 H C -0.932 174.453 175.328 0.095 0.000 0.997 312 H CA 0.597 56.705 56.048 0.099 0.000 1.438 312 H CB 0.460 30.322 29.762 0.167 0.000 1.455 312 H HN 0.150 nan 8.280 nan 0.000 0.575 313 D N 7.541 127.884 120.400 -0.095 0.000 2.478 313 D HA 0.125 4.764 4.640 -0.002 0.000 0.240 313 D C -1.962 174.239 176.300 -0.166 0.000 1.364 313 D CA -1.944 51.911 54.000 -0.241 0.000 0.987 313 D CB 1.814 42.581 40.800 -0.055 0.000 1.328 313 D HN 0.289 nan 8.370 nan 0.000 0.584 314 P HA -0.102 nan 4.420 nan 0.000 0.218 314 P C 0.503 177.834 177.300 0.051 0.000 1.148 314 P CA 0.908 64.015 63.100 0.012 0.000 0.822 314 P CB 0.588 32.306 31.700 0.030 0.000 0.784 315 D N -0.742 119.665 120.400 0.010 0.000 2.347 315 D HA -0.066 4.573 4.640 -0.002 0.000 0.215 315 D C 0.753 177.075 176.300 0.037 0.000 0.976 315 D CA 0.875 54.892 54.000 0.028 0.000 0.884 315 D CB -0.406 40.400 40.800 0.010 0.000 0.915 315 D HN 0.144 nan 8.370 nan 0.000 0.526 316 D N 0.594 121.021 120.400 0.045 0.000 2.738 316 D HA 0.073 4.712 4.640 -0.002 0.000 0.246 316 D C -0.619 175.734 176.300 0.089 0.000 1.270 316 D CA -0.033 54.000 54.000 0.055 0.000 0.833 316 D CB -0.077 40.756 40.800 0.055 0.000 1.040 316 D HN 0.020 nan 8.370 nan 0.000 0.487 317 E N 1.178 121.443 120.200 0.109 0.000 3.386 317 E HA 0.206 4.555 4.350 -0.002 0.000 0.236 317 E C -2.452 174.245 176.600 0.162 0.000 1.227 317 E CA -1.477 55.010 56.400 0.145 0.000 0.970 317 E CB 1.727 31.527 29.700 0.168 0.000 1.343 317 E HN 0.188 nan 8.360 nan 0.000 0.397 318 P HA 0.115 nan 4.420 nan 0.000 0.278 318 P C 0.065 177.553 177.300 0.313 0.000 1.258 318 P CA -0.470 62.753 63.100 0.206 0.000 0.811 318 P CB 1.158 32.964 31.700 0.175 0.000 1.063 319 V N -1.787 118.257 119.914 0.218 0.000 3.109 319 V HA 0.815 4.934 4.120 -0.002 0.000 0.317 319 V C 0.318 176.467 176.094 0.092 0.000 1.074 319 V CA -1.132 61.245 62.300 0.130 0.000 1.033 319 V CB 0.253 32.108 31.823 0.052 0.000 1.111 319 V HN 0.730 nan 8.190 nan 0.000 0.458 320 A N 0.537 123.184 122.820 -0.289 0.000 2.287 320 A HA 0.507 4.826 4.320 -0.002 0.000 0.273 320 A C -0.044 177.532 177.584 -0.012 0.000 1.091 320 A CA -0.503 51.301 52.037 -0.388 0.000 0.817 320 A CB -0.127 18.374 19.000 -0.832 0.000 1.069 320 A HN 0.954 nan 8.150 nan 0.000 0.492 321 D N 1.059 121.548 120.400 0.148 0.000 2.399 321 D HA 0.336 4.975 4.640 -0.002 0.000 0.241 321 D C -2.291 174.177 176.300 0.280 0.000 1.133 321 D CA -0.739 53.382 54.000 0.201 0.000 0.890 321 D CB -0.077 40.818 40.800 0.158 0.000 1.201 321 D HN 0.179 nan 8.370 nan 0.000 0.432 322 P HA -0.091 nan 4.420 nan 0.000 0.263 322 P C -0.774 176.677 177.300 0.251 0.000 1.175 322 P CA 0.420 63.613 63.100 0.156 0.000 0.761 322 P CB 0.073 31.841 31.700 0.113 0.000 0.794 323 Y N 3.087 123.348 120.300 -0.065 0.000 2.328 323 Y HA 0.301 4.850 4.550 -0.002 0.000 0.333 323 Y C -0.433 175.435 175.900 -0.053 0.000 0.958 323 Y CA -1.615 56.366 58.100 -0.198 0.000 1.167 323 Y CB 0.786 38.952 38.460 -0.489 0.000 1.151 323 Y HN 0.233 nan 8.280 nan 0.000 0.470 324 D N 5.648 125.870 120.400 -0.297 0.000 2.393 324 D HA 0.091 4.730 4.640 -0.002 0.000 0.232 324 D C -0.215 175.806 176.300 -0.464 0.000 1.192 324 D CA -0.017 53.842 54.000 -0.236 0.000 0.882 324 D CB 0.663 41.448 40.800 -0.025 0.000 1.038 324 D HN 0.798 nan 8.370 nan 0.000 0.499 325 Q N 1.685 121.183 119.800 -0.504 0.000 2.241 325 Q HA 0.118 4.457 4.340 -0.002 0.000 0.296 325 Q C 0.790 176.504 176.000 -0.476 0.000 0.889 325 Q CA -0.400 55.035 55.803 -0.615 0.000 1.089 325 Q CB 0.171 28.481 28.738 -0.714 0.000 1.195 325 Q HN 0.290 nan 8.270 nan 0.000 0.451 326 S N 0.545 116.131 115.700 -0.189 0.000 2.442 326 S HA -0.210 4.259 4.470 -0.002 0.000 0.236 326 S C 1.647 176.244 174.600 -0.005 0.000 1.007 326 S CA 0.834 58.983 58.200 -0.085 0.000 0.965 326 S CB -0.923 62.273 63.200 -0.007 0.000 0.773 326 S HN 0.661 nan 8.310 nan 0.000 0.504 327 F N 2.228 122.242 119.950 0.107 0.000 2.202 327 F HA 0.060 4.585 4.527 -0.003 0.000 0.301 327 F C 2.085 178.062 175.800 0.295 0.000 1.082 327 F CA 1.140 59.287 58.000 0.245 0.000 1.313 327 F CB -0.693 38.581 39.000 0.457 0.000 1.024 327 F HN 0.064 nan 8.300 nan 0.000 0.495 328 E N 1.126 121.031 120.200 -0.492 0.000 2.219 328 E HA -0.198 4.151 4.350 -0.002 0.000 0.198 328 E C 2.346 178.949 176.600 0.006 0.000 0.998 328 E CA 1.546 57.796 56.400 -0.249 0.000 0.818 328 E CB -0.496 28.965 29.700 -0.399 0.000 0.741 328 E HN 0.670 nan 8.360 nan 0.000 0.477 329 S N -0.146 115.563 115.700 0.015 0.000 2.524 329 S HA 0.075 4.544 4.470 -0.002 0.000 0.216 329 S C 0.959 175.619 174.600 0.100 0.000 0.987 329 S CA -0.279 57.946 58.200 0.042 0.000 0.909 329 S CB 0.218 63.419 63.200 0.002 0.000 0.781 329 S HN 0.007 nan 8.310 nan 0.000 0.521 330 R N 1.553 122.159 120.500 0.176 0.000 2.441 330 R HA 0.364 4.703 4.340 -0.002 0.000 0.284 330 R C -1.398 175.030 176.300 0.213 0.000 1.070 330 R CA -0.381 55.806 56.100 0.144 0.000 1.047 330 R CB 0.368 30.720 30.300 0.086 0.000 1.016 330 R HN 0.173 nan 8.270 nan 0.000 0.477 331 D N 3.261 123.726 120.400 0.108 0.000 2.467 331 D HA 0.287 4.926 4.640 -0.002 0.000 0.220 331 D C -0.631 175.684 176.300 0.025 0.000 1.103 331 D CA -0.123 53.953 54.000 0.127 0.000 0.886 331 D CB 0.535 41.382 40.800 0.079 0.000 1.025 331 D HN 0.200 nan 8.370 nan 0.000 0.514 332 L N 2.097 123.324 121.223 0.007 0.000 2.319 332 L HA 0.499 4.838 4.340 -0.002 0.000 0.267 332 L C 0.328 177.124 176.870 -0.124 0.000 1.011 332 L CA -1.104 53.541 54.840 -0.325 0.000 0.818 332 L CB 1.708 43.071 42.059 -1.160 0.000 1.316 332 L HN 0.060 nan 8.230 nan 0.000 0.432 333 L N 1.625 122.755 121.223 -0.154 0.000 2.473 333 L HA 0.119 4.458 4.340 -0.002 0.000 0.268 333 L C 1.439 178.349 176.870 0.066 0.000 1.215 333 L CA 0.007 54.836 54.840 -0.019 0.000 0.823 333 L CB 0.710 42.740 42.059 -0.049 0.000 1.099 333 L HN 0.626 nan 8.230 nan 0.000 0.483 334 I N 0.534 121.211 120.570 0.179 0.000 2.151 334 I HA -0.310 3.859 4.170 -0.002 0.000 0.243 334 I C 1.694 177.910 176.117 0.166 0.000 1.080 334 I CA 1.392 62.856 61.300 0.274 0.000 1.339 334 I CB -0.187 37.928 38.000 0.190 0.000 1.039 334 I HN 0.724 nan 8.210 nan 0.000 0.409 335 D N 0.387 120.807 120.400 0.032 0.000 2.269 335 D HA -0.128 4.511 4.640 -0.002 0.000 0.208 335 D C 2.044 178.292 176.300 -0.086 0.000 0.963 335 D CA 0.922 54.894 54.000 -0.046 0.000 0.864 335 D CB -0.028 40.737 40.800 -0.059 0.000 0.936 335 D HN 0.487 nan 8.370 nan 0.000 0.505 336 E N -0.452 119.667 120.200 -0.135 0.000 2.076 336 E HA -0.114 4.235 4.350 -0.002 0.000 0.190 336 E C 2.037 178.474 176.600 -0.272 0.000 0.979 336 E CA 0.469 56.720 56.400 -0.249 0.000 0.807 336 E CB -0.124 29.355 29.700 -0.369 0.000 0.761 336 E HN 0.381 nan 8.360 nan 0.000 0.454 337 W N 1.930 123.174 121.300 -0.094 0.000 2.335 337 W HA -0.169 4.489 4.660 -0.002 0.000 0.311 337 W C 2.505 179.016 176.519 -0.013 0.000 1.213 337 W CA 0.902 58.185 57.345 -0.102 0.000 1.274 337 W CB -0.058 29.425 29.460 0.038 0.000 1.148 337 W HN 0.004 nan 8.180 nan 0.000 0.498 338 K N 0.838 121.329 120.400 0.153 0.000 2.009 338 K HA -0.253 4.066 4.320 -0.002 0.000 0.210 338 K C 2.324 178.948 176.600 0.040 0.000 1.049 338 K CA 2.377 58.501 56.287 -0.272 0.000 0.929 338 K CB -0.542 31.563 32.500 -0.657 0.000 0.714 338 K HN 0.119 nan 8.250 nan 0.000 0.440 339 S N 0.547 116.240 115.700 -0.012 0.000 2.402 339 S HA -0.093 4.376 4.470 -0.002 0.000 0.229 339 S C 2.074 176.719 174.600 0.075 0.000 1.021 339 S CA 0.831 59.042 58.200 0.017 0.000 0.974 339 S CB -0.455 62.710 63.200 -0.058 0.000 0.800 339 S HN 0.345 nan 8.310 nan 0.000 0.484 340 L N 1.082 122.307 121.223 0.005 0.000 2.093 340 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 340 L C 2.901 179.914 176.870 0.237 0.000 1.085 340 L CA 1.631 56.464 54.840 -0.012 0.000 0.755 340 L CB -1.081 40.744 42.059 -0.391 0.000 0.904 340 L HN 0.408 nan 8.230 nan 0.000 0.435 341 T N -1.573 113.204 114.554 0.372 0.000 2.812 341 T HA -0.218 4.131 4.350 -0.002 0.000 0.264 341 T C 1.663 176.595 174.700 0.386 0.000 1.042 341 T CA 0.987 63.420 62.100 0.556 0.000 1.140 341 T CB -0.374 68.935 68.868 0.736 0.000 0.870 341 T HN 0.234 nan 8.240 nan 0.000 0.445 342 Y N 2.677 123.044 120.300 0.111 0.000 2.069 342 Y HA -0.273 4.277 4.550 -0.001 0.000 0.278 342 Y C 2.155 177.970 175.900 -0.141 0.000 1.175 342 Y CA 1.680 59.550 58.100 -0.384 0.000 1.134 342 Y CB -0.573 37.572 38.460 -0.524 0.000 0.965 342 Y HN 0.156 nan 8.280 nan 0.000 0.498 343 D N -0.061 120.375 120.400 0.061 0.000 2.133 343 D HA -0.198 4.441 4.640 -0.002 0.000 0.195 343 D C 2.016 178.339 176.300 0.038 0.000 0.997 343 D CA 1.747 55.767 54.000 0.033 0.000 0.840 343 D CB -0.163 40.699 40.800 0.103 0.000 0.947 343 D HN 0.539 nan 8.370 nan 0.000 0.452 344 E N 0.285 120.553 120.200 0.114 0.000 2.107 344 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 344 E C 2.470 179.140 176.600 0.117 0.000 0.982 344 E CA 0.220 56.703 56.400 0.139 0.000 0.809 344 E CB -0.041 29.766 29.700 0.178 0.000 0.756 344 E HN 0.181 nan 8.360 nan 0.000 0.459 345 V N 1.321 121.264 119.914 0.049 0.000 2.343 345 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 345 V C 2.220 178.317 176.094 0.004 0.000 1.051 345 V CA 1.179 63.484 62.300 0.010 0.000 1.036 345 V CB -0.272 31.517 31.823 -0.056 0.000 0.654 345 V HN 0.151 nan 8.190 nan 0.000 0.451 346 I N 0.602 121.102 120.570 -0.116 0.000 2.876 346 I HA -0.053 4.116 4.170 -0.002 0.000 0.264 346 I C 2.268 178.451 176.117 0.109 0.000 1.204 346 I CA 1.446 62.712 61.300 -0.057 0.000 1.485 346 I CB -0.211 37.606 38.000 -0.304 0.000 1.103 346 I HN 0.436 nan 8.210 nan 0.000 0.446 347 S N -0.925 114.825 115.700 0.083 0.000 2.540 347 S HA 0.099 4.568 4.470 -0.002 0.000 0.218 347 S C 0.745 175.401 174.600 0.092 0.000 0.977 347 S CA -0.518 57.724 58.200 0.070 0.000 0.918 347 S CB -0.722 62.508 63.200 0.050 0.000 0.806 347 S HN 0.144 nan 8.310 nan 0.000 0.496 348 F N 2.979 122.961 119.950 0.053 0.000 2.578 348 F HA 0.466 4.993 4.527 -0.001 0.000 0.376 348 F C -0.108 175.728 175.800 0.061 0.000 1.085 348 F CA -0.467 57.565 58.000 0.053 0.000 1.260 348 F CB 1.026 40.059 39.000 0.055 0.000 1.095 348 F HN 0.044 nan 8.300 nan 0.000 0.573 349 V N 8.787 128.089 119.914 -1.020 0.000 2.448 349 V HA 0.578 4.697 4.120 -0.002 0.000 0.295 349 V C -2.421 172.967 176.094 -1.178 0.000 1.025 349 V CA -2.410 59.407 62.300 -0.805 0.000 0.859 349 V CB 1.392 32.981 31.823 -0.389 0.000 0.988 349 V HN 0.745 nan 8.190 nan 0.000 0.431 350 P HA 0.313 nan 4.420 nan 0.000 0.271 350 P C -2.675 174.540 177.300 -0.141 0.000 1.218 350 P CA -1.072 61.913 63.100 -0.191 0.000 0.780 350 P CB -0.161 31.584 31.700 0.075 0.000 0.901 351 P HA 0.130 nan 4.420 nan 0.000 0.269 351 P C -2.313 174.982 177.300 -0.009 0.000 1.209 351 P CA -1.097 61.997 63.100 -0.010 0.000 0.776 351 P CB -0.913 30.822 31.700 0.059 0.000 0.876 352 P HA -0.055 nan 4.420 nan 0.000 0.251 352 P C -0.849 176.454 177.300 0.006 0.000 1.154 352 P CA 0.582 63.673 63.100 -0.015 0.000 0.805 352 P CB -0.041 31.649 31.700 -0.017 0.000 0.759 353 L N 0.000 121.227 121.223 0.006 0.000 2.949 353 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 353 L CA 0.000 54.849 54.840 0.015 0.000 0.813 353 L CB 0.000 42.068 42.059 0.015 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502