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 1bks_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLXXX XXXXXXXXXA LPLHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.417 176.300 0.195 0.000 1.140 1 M CA 0.000 55.432 55.300 0.221 0.000 0.988 1 M CB 0.000 32.693 32.600 0.155 0.000 1.302 2 E N 1.170 121.435 120.200 0.107 0.000 2.097 2 E HA -0.202 4.148 4.350 -0.001 0.000 0.196 2 E C 1.586 178.213 176.600 0.044 0.000 1.000 2 E CA 1.738 58.182 56.400 0.074 0.000 0.804 2 E CB -0.386 29.338 29.700 0.040 0.000 0.740 2 E HN 0.489 nan 8.360 nan 0.000 0.454 3 R N -0.335 120.150 120.500 -0.026 0.000 2.091 3 R HA -0.144 4.196 4.340 -0.001 0.000 0.238 3 R C 2.170 178.369 176.300 -0.169 0.000 1.136 3 R CA 1.767 57.785 56.100 -0.136 0.000 0.959 3 R CB -0.504 29.651 30.300 -0.241 0.000 0.856 3 R HN 0.285 nan 8.270 nan 0.000 0.437 4 Y N 1.084 121.390 120.300 0.009 0.000 2.114 4 Y HA -0.240 4.310 4.550 -0.001 0.000 0.284 4 Y C 2.586 178.513 175.900 0.045 0.000 1.143 4 Y CA 1.628 59.717 58.100 -0.018 0.000 1.135 4 Y CB -0.588 37.986 38.460 0.190 0.000 0.980 4 Y HN 0.203 nan 8.280 nan 0.000 0.499 5 E N 0.315 120.691 120.200 0.294 0.000 2.118 5 E HA -0.274 4.076 4.350 -0.001 0.000 0.195 5 E C 1.577 178.273 176.600 0.160 0.000 0.992 5 E CA 1.686 58.237 56.400 0.252 0.000 0.804 5 E CB -0.194 29.617 29.700 0.185 0.000 0.741 5 E HN 0.414 nan 8.360 nan 0.000 0.458 6 N N 0.747 119.493 118.700 0.076 0.000 2.106 6 N HA -0.142 4.598 4.740 -0.001 0.000 0.188 6 N C 1.839 177.349 175.510 -0.001 0.000 1.029 6 N CA 1.122 54.189 53.050 0.028 0.000 0.848 6 N CB -0.556 37.927 38.487 -0.006 0.000 1.007 6 N HN 0.201 nan 8.380 nan 0.000 0.423 7 L N 0.084 121.255 121.223 -0.086 0.000 1.970 7 L HA -0.075 4.265 4.340 -0.001 0.000 0.212 7 L C 1.666 178.472 176.870 -0.107 0.000 1.071 7 L CA 1.701 56.431 54.840 -0.183 0.000 0.751 7 L CB -0.928 40.898 42.059 -0.389 0.000 0.889 7 L HN 0.006 nan 8.230 nan 0.000 0.432 8 F N 0.126 120.133 119.950 0.095 0.000 2.269 8 F HA -0.102 4.425 4.527 -0.000 0.000 0.301 8 F C 2.429 178.266 175.800 0.061 0.000 1.082 8 F CA 0.874 58.924 58.000 0.083 0.000 1.360 8 F CB -1.480 37.584 39.000 0.107 0.000 1.041 8 F HN 0.257 nan 8.300 nan 0.000 0.512 9 A N -0.274 122.670 122.820 0.206 0.000 1.840 9 A HA -0.175 4.145 4.320 -0.001 0.000 0.214 9 A C 2.196 179.836 177.584 0.093 0.000 1.198 9 A CA 1.254 53.371 52.037 0.132 0.000 0.608 9 A CB -0.776 18.284 19.000 0.099 0.000 0.839 9 A HN 0.365 nan 8.150 nan 0.000 0.443 10 Q N -0.295 119.545 119.800 0.066 0.000 2.096 10 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 10 Q C 2.132 178.163 176.000 0.052 0.000 0.982 10 Q CA 1.507 57.335 55.803 0.042 0.000 0.850 10 Q CB -0.421 28.327 28.738 0.016 0.000 0.901 10 Q HN 0.655 nan 8.270 nan 0.000 0.422 11 L N 0.852 122.119 121.223 0.073 0.000 2.042 11 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 11 L C 2.389 179.311 176.870 0.087 0.000 1.076 11 L CA 1.020 55.913 54.840 0.088 0.000 0.749 11 L CB -0.625 41.521 42.059 0.145 0.000 0.893 11 L HN 0.406 nan 8.230 nan 0.000 0.432 12 N N 0.024 118.784 118.700 0.099 0.000 2.084 12 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 12 N C 1.313 176.855 175.510 0.052 0.000 1.030 12 N CA 1.611 54.707 53.050 0.077 0.000 0.849 12 N CB 0.029 38.566 38.487 0.084 0.000 1.012 12 N HN 0.326 nan 8.380 nan 0.000 0.423 13 D N 0.514 120.943 120.400 0.048 0.000 2.182 13 D HA -0.126 4.513 4.640 -0.001 0.000 0.201 13 D C 1.182 177.499 176.300 0.029 0.000 0.986 13 D CA 0.984 55.005 54.000 0.035 0.000 0.847 13 D CB -0.140 40.679 40.800 0.031 0.000 0.942 13 D HN 0.379 nan 8.370 nan 0.000 0.467 14 R N 0.154 120.673 120.500 0.032 0.000 2.359 14 R HA 0.238 4.577 4.340 -0.001 0.000 0.231 14 R C 0.125 176.441 176.300 0.026 0.000 0.913 14 R CA -0.383 55.732 56.100 0.025 0.000 1.075 14 R CB 0.468 30.782 30.300 0.023 0.000 1.087 14 R HN -0.027 nan 8.270 nan 0.000 0.515 15 R N 2.488 123.007 120.500 0.032 0.000 2.955 15 R HA -0.209 4.131 4.340 -0.001 0.000 0.239 15 R C -0.758 175.560 176.300 0.030 0.000 0.848 15 R CA 1.241 57.360 56.100 0.031 0.000 0.586 15 R CB -1.382 28.931 30.300 0.022 0.000 1.098 15 R HN 0.580 nan 8.270 nan 0.000 0.499 16 E N -1.028 119.197 120.200 0.042 0.000 2.416 16 E HA 0.672 5.021 4.350 -0.001 0.000 0.273 16 E C -0.005 176.635 176.600 0.066 0.000 0.935 16 E CA -1.009 55.416 56.400 0.041 0.000 0.784 16 E CB 1.506 31.225 29.700 0.032 0.000 1.301 16 E HN 0.147 nan 8.360 nan 0.000 0.454 17 G N -0.217 108.621 108.800 0.063 0.000 2.437 17 G HA2 0.550 4.509 3.960 -0.001 0.000 0.319 17 G HA3 0.550 4.509 3.960 -0.001 0.000 0.319 17 G C -0.711 174.257 174.900 0.112 0.000 1.158 17 G CA -0.587 44.567 45.100 0.090 0.000 0.899 17 G HN 0.596 nan 8.290 nan 0.000 0.502 18 A N 0.308 123.219 122.820 0.152 0.000 2.331 18 A HA 0.606 4.926 4.320 -0.001 0.000 0.283 18 A C -1.138 176.537 177.584 0.152 0.000 1.142 18 A CA -0.441 51.673 52.037 0.130 0.000 0.812 18 A CB 0.556 19.643 19.000 0.146 0.000 1.074 18 A HN 0.692 nan 8.150 nan 0.000 0.497 19 F N 3.575 123.507 119.950 -0.031 0.000 2.402 19 F HA 0.549 5.076 4.527 -0.001 0.000 0.355 19 F C -0.709 175.068 175.800 -0.038 0.000 1.123 19 F CA -1.070 56.904 58.000 -0.045 0.000 1.021 19 F CB 1.572 40.534 39.000 -0.063 0.000 1.160 19 F HN 0.234 nan 8.300 nan 0.000 0.451 20 V N 8.617 128.106 119.914 -0.709 0.000 2.325 20 V HA 0.379 4.499 4.120 -0.001 0.000 0.280 20 V C -2.265 173.447 176.094 -0.636 0.000 1.016 20 V CA -1.688 60.280 62.300 -0.554 0.000 0.818 20 V CB 1.124 32.778 31.823 -0.282 0.000 1.019 20 V HN 0.582 nan 8.190 nan 0.000 0.434 21 P HA 0.344 nan 4.420 nan 0.000 0.277 21 P C -0.983 176.292 177.300 -0.043 0.000 1.240 21 P CA -0.338 62.591 63.100 -0.285 0.000 0.798 21 P CB 1.063 32.654 31.700 -0.180 0.000 0.979 22 F N 2.666 122.581 119.950 -0.057 0.000 2.480 22 F HA 0.645 5.171 4.527 -0.001 0.000 0.329 22 F C -1.253 174.547 175.800 -0.001 0.000 1.091 22 F CA -0.611 57.386 58.000 -0.004 0.000 0.972 22 F CB 1.433 40.457 39.000 0.040 0.000 1.150 22 F HN 0.100 nan 8.300 nan 0.000 0.467 23 V N 3.123 122.451 119.914 -0.976 0.000 3.178 23 V HA 0.400 4.519 4.120 -0.001 0.000 0.302 23 V C -0.892 174.697 176.094 -0.841 0.000 1.262 23 V CA -0.752 61.187 62.300 -0.602 0.000 1.030 23 V CB 2.737 34.390 31.823 -0.283 0.000 1.074 23 V HN 0.822 nan 8.190 nan 0.000 0.438 24 T N 3.985 118.324 114.554 -0.358 0.000 2.767 24 T HA 0.522 4.872 4.350 -0.001 0.000 0.284 24 T C -0.167 174.425 174.700 -0.179 0.000 0.973 24 T CA -0.178 61.793 62.100 -0.215 0.000 0.996 24 T CB 0.582 69.428 68.868 -0.038 0.000 0.927 24 T HN 0.390 nan 8.240 nan 0.000 0.456 25 L N 3.119 124.236 121.223 -0.176 0.000 2.513 25 L HA 0.300 4.640 4.340 -0.001 0.000 0.272 25 L C 1.533 178.338 176.870 -0.109 0.000 1.187 25 L CA 0.588 55.346 54.840 -0.137 0.000 0.895 25 L CB 0.158 42.135 42.059 -0.137 0.000 1.147 25 L HN 1.067 nan 8.230 nan 0.000 0.483 26 G N 2.127 110.878 108.800 -0.082 0.000 2.179 26 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 26 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 26 G C -0.057 174.810 174.900 -0.054 0.000 0.977 26 G CA 0.201 45.266 45.100 -0.060 0.000 0.641 26 G HN 0.705 nan 8.290 nan 0.000 0.533 27 D N 0.406 120.769 120.400 -0.062 0.000 2.274 27 D HA 0.544 5.184 4.640 -0.001 0.000 0.239 27 D C -0.529 175.751 176.300 -0.032 0.000 1.104 27 D CA -2.042 51.932 54.000 -0.044 0.000 0.840 27 D CB 1.607 42.380 40.800 -0.045 0.000 1.100 27 D HN 0.097 nan 8.370 nan 0.000 0.477 28 P HA 0.236 nan 4.420 nan 0.000 0.251 28 P C 0.213 177.508 177.300 -0.008 0.000 1.223 28 P CA -0.001 63.092 63.100 -0.012 0.000 0.796 28 P CB 0.820 32.517 31.700 -0.005 0.000 1.068 29 G N -0.859 107.934 108.800 -0.011 0.000 2.684 29 G HA2 0.431 4.391 3.960 -0.001 0.000 0.290 29 G HA3 0.431 4.391 3.960 -0.001 0.000 0.290 29 G C 0.272 175.165 174.900 -0.011 0.000 1.425 29 G CA -0.563 44.534 45.100 -0.006 0.000 0.822 29 G HN -0.130 nan 8.290 nan 0.000 0.482 30 I N 0.304 120.871 120.570 -0.005 0.000 2.163 30 I HA -0.075 4.095 4.170 -0.001 0.000 0.240 30 I C 2.736 178.849 176.117 -0.006 0.000 1.081 30 I CA 1.327 62.622 61.300 -0.007 0.000 1.353 30 I CB 0.064 38.065 38.000 0.001 0.000 1.054 30 I HN 0.636 nan 8.210 nan 0.000 0.407 31 E N 0.863 121.062 120.200 -0.001 0.000 2.152 31 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 31 E C 1.935 178.535 176.600 -0.001 0.000 0.983 31 E CA 1.085 57.486 56.400 0.001 0.000 0.818 31 E CB -0.564 29.138 29.700 0.004 0.000 0.758 31 E HN 0.565 nan 8.360 nan 0.000 0.467 32 Q N 1.101 120.899 119.800 -0.003 0.000 2.119 32 Q HA -0.045 4.295 4.340 -0.001 0.000 0.201 32 Q C 2.325 178.318 176.000 -0.011 0.000 0.972 32 Q CA 1.724 57.524 55.803 -0.005 0.000 0.847 32 Q CB -0.191 28.544 28.738 -0.005 0.000 0.903 32 Q HN 0.274 nan 8.270 nan 0.000 0.433 33 S N 0.112 115.801 115.700 -0.019 0.000 2.368 33 S HA -0.074 4.395 4.470 -0.001 0.000 0.224 33 S C 1.803 176.386 174.600 -0.029 0.000 1.029 33 S CA 0.793 58.974 58.200 -0.032 0.000 0.988 33 S CB -0.163 63.011 63.200 -0.044 0.000 0.838 33 S HN 0.323 nan 8.310 nan 0.000 0.462 34 L N 0.380 121.593 121.223 -0.016 0.000 2.093 34 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 34 L C 2.708 179.582 176.870 0.007 0.000 1.085 34 L CA 1.319 56.157 54.840 -0.003 0.000 0.755 34 L CB -0.415 41.647 42.059 0.005 0.000 0.904 34 L HN 0.252 nan 8.230 nan 0.000 0.435 35 K N 0.423 120.826 120.400 0.004 0.000 2.097 35 K HA -0.074 4.246 4.320 -0.001 0.000 0.205 35 K C 1.925 178.528 176.600 0.005 0.000 1.050 35 K CA 1.103 57.396 56.287 0.010 0.000 0.938 35 K CB -0.089 32.416 32.500 0.008 0.000 0.718 35 K HN 0.166 nan 8.250 nan 0.000 0.442 36 I N 0.047 120.613 120.570 -0.006 0.000 2.202 36 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 36 I C 1.878 177.983 176.117 -0.021 0.000 1.091 36 I CA 1.129 62.423 61.300 -0.010 0.000 1.368 36 I CB -0.127 37.861 38.000 -0.019 0.000 1.058 36 I HN 0.117 nan 8.210 nan 0.000 0.410 37 I N 0.518 121.066 120.570 -0.036 0.000 2.286 37 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 37 I C 1.909 177.976 176.117 -0.082 0.000 1.115 37 I CA 1.270 62.531 61.300 -0.065 0.000 1.392 37 I CB -0.410 37.546 38.000 -0.072 0.000 1.065 37 I HN 0.210 nan 8.210 nan 0.000 0.418 38 D N 0.261 120.642 120.400 -0.031 0.000 2.178 38 D HA -0.126 4.514 4.640 -0.001 0.000 0.201 38 D C 2.206 178.494 176.300 -0.020 0.000 0.980 38 D CA 1.295 55.291 54.000 -0.007 0.000 0.842 38 D CB -0.115 40.735 40.800 0.084 0.000 0.948 38 D HN 0.267 nan 8.370 nan 0.000 0.472 39 T N 0.621 115.170 114.554 -0.008 0.000 2.770 39 T HA 0.006 4.356 4.350 -0.001 0.000 0.263 39 T C 2.222 176.925 174.700 0.004 0.000 1.039 39 T CA 0.347 62.451 62.100 0.007 0.000 1.142 39 T CB -0.173 68.707 68.868 0.020 0.000 0.868 39 T HN 0.108 nan 8.240 nan 0.000 0.435 40 L N 0.561 121.781 121.223 -0.005 0.000 2.043 40 L HA -0.106 4.234 4.340 -0.001 0.000 0.212 40 L C 2.485 179.342 176.870 -0.021 0.000 1.075 40 L CA 1.442 56.287 54.840 0.008 0.000 0.752 40 L CB -0.714 41.337 42.059 -0.013 0.000 0.891 40 L HN 0.278 nan 8.230 nan 0.000 0.432 41 I N -0.215 120.299 120.570 -0.093 0.000 2.252 41 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 41 I C 2.223 178.299 176.117 -0.068 0.000 1.102 41 I CA 1.428 62.646 61.300 -0.137 0.000 1.385 41 I CB -0.351 37.440 38.000 -0.348 0.000 1.064 41 I HN 0.282 nan 8.210 nan 0.000 0.414 42 D N 1.241 121.616 120.400 -0.041 0.000 2.178 42 D HA -0.112 4.528 4.640 -0.001 0.000 0.202 42 D C 2.038 178.343 176.300 0.009 0.000 0.974 42 D CA 1.214 55.214 54.000 -0.000 0.000 0.841 42 D CB 0.144 40.955 40.800 0.017 0.000 0.953 42 D HN 0.262 nan 8.370 nan 0.000 0.478 43 A N -1.081 121.748 122.820 0.016 0.000 2.206 43 A HA 0.434 4.754 4.320 -0.001 0.000 0.211 43 A C 1.822 179.425 177.584 0.031 0.000 1.158 43 A CA 1.149 53.203 52.037 0.028 0.000 0.761 43 A CB -0.263 18.768 19.000 0.051 0.000 0.801 43 A HN 0.476 nan 8.150 nan 0.000 0.473 44 G N -2.541 106.277 108.800 0.031 0.000 2.227 44 G HA2 0.214 4.174 3.960 -0.001 0.000 0.168 44 G HA3 0.214 4.174 3.960 -0.001 0.000 0.168 44 G C 0.378 175.322 174.900 0.074 0.000 1.006 44 G CA -0.037 45.088 45.100 0.041 0.000 0.684 44 G HN 1.447 nan 8.290 nan 0.000 0.489 45 A N 0.611 123.472 122.820 0.068 0.000 2.567 45 A HA 0.453 4.773 4.320 -0.001 0.000 0.240 45 A C 1.225 178.794 177.584 -0.026 0.000 1.053 45 A CA 1.169 53.222 52.037 0.026 0.000 0.755 45 A CB 0.254 19.221 19.000 -0.055 0.000 0.978 45 A HN 0.222 nan 8.150 nan 0.000 0.507 46 D N 0.925 121.305 120.400 -0.034 0.000 2.240 46 D HA 0.287 4.926 4.640 -0.001 0.000 0.206 46 D C 0.882 177.114 176.300 -0.114 0.000 0.963 46 D CA 1.762 55.724 54.000 -0.063 0.000 0.863 46 D CB 0.223 40.996 40.800 -0.045 0.000 0.973 46 D HN 0.736 nan 8.370 nan 0.000 0.501 47 A N -0.315 122.433 122.820 -0.120 0.000 2.567 47 A HA 0.735 5.054 4.320 -0.001 0.000 0.289 47 A C -1.687 175.836 177.584 -0.102 0.000 1.177 47 A CA -0.571 51.402 52.037 -0.108 0.000 0.694 47 A CB 1.144 20.116 19.000 -0.048 0.000 1.292 47 A HN 0.039 nan 8.150 nan 0.000 0.425 48 L N 0.172 121.365 121.223 -0.051 0.000 2.431 48 L HA 0.567 4.907 4.340 -0.001 0.000 0.266 48 L C -0.576 176.315 176.870 0.034 0.000 0.978 48 L CA -0.305 54.503 54.840 -0.052 0.000 0.822 48 L CB 2.297 44.305 42.059 -0.085 0.000 1.310 48 L HN 0.853 nan 8.230 nan 0.000 0.409 49 E N 3.695 123.910 120.200 0.025 0.000 2.145 49 E HA 0.551 4.900 4.350 -0.001 0.000 0.262 49 E C -1.629 174.903 176.600 -0.113 0.000 0.883 49 E CA -0.501 55.975 56.400 0.127 0.000 0.748 49 E CB 1.469 31.379 29.700 0.350 0.000 1.140 49 E HN 0.449 nan 8.360 nan 0.000 0.417 50 L N 2.904 124.059 121.223 -0.113 0.000 2.346 50 L HA 0.628 4.968 4.340 -0.001 0.000 0.276 50 L C 0.454 177.215 176.870 -0.183 0.000 1.006 50 L CA -0.993 53.679 54.840 -0.281 0.000 0.817 50 L CB 2.000 43.947 42.059 -0.186 0.000 1.272 50 L HN 0.542 nan 8.230 nan 0.000 0.421 51 G N 1.735 110.353 108.800 -0.303 0.000 2.388 51 G HA2 0.571 4.530 3.960 -0.001 0.000 0.330 51 G HA3 0.571 4.530 3.960 -0.001 0.000 0.330 51 G C -0.927 173.948 174.900 -0.043 0.000 1.142 51 G CA -0.384 44.715 45.100 -0.002 0.000 0.908 51 G HN 0.279 nan 8.290 nan 0.000 0.473 52 V N 3.735 123.660 119.914 0.018 0.000 2.347 52 V HA 0.263 4.382 4.120 -0.001 0.000 0.280 52 V C -1.937 174.183 176.094 0.043 0.000 1.021 52 V CA -1.525 60.771 62.300 -0.007 0.000 0.847 52 V CB 1.579 33.399 31.823 -0.005 0.000 0.990 52 V HN 0.596 nan 8.190 nan 0.000 0.444 53 P HA 0.033 nan 4.420 nan 0.000 0.260 53 P C -0.949 176.360 177.300 0.015 0.000 1.172 53 P CA 0.457 63.370 63.100 -0.312 0.000 0.760 53 P CB 0.049 31.221 31.700 -0.881 0.000 0.773 54 F N 2.195 122.160 119.950 0.026 0.000 2.576 54 F HA 0.338 4.865 4.527 -0.001 0.000 0.313 54 F C 1.410 177.419 175.800 0.348 0.000 1.078 54 F CA -0.664 57.477 58.000 0.235 0.000 0.921 54 F CB 1.596 40.638 39.000 0.071 0.000 1.232 54 F HN 0.286 nan 8.300 nan 0.000 0.459 55 S N 1.004 116.438 115.700 -0.443 0.000 2.368 55 S HA -0.053 4.416 4.470 -0.001 0.000 0.224 55 S C 0.015 174.281 174.600 -0.558 0.000 1.029 55 S CA 1.366 59.273 58.200 -0.488 0.000 0.988 55 S CB -0.380 62.458 63.200 -0.603 0.000 0.838 55 S HN 0.637 nan 8.310 nan 0.000 0.462 56 D N 2.439 122.239 120.400 -0.999 0.000 2.441 56 D HA 0.329 4.969 4.640 -0.001 0.000 0.287 56 D C -2.833 173.302 176.300 -0.274 0.000 1.198 56 D CA -1.292 52.429 54.000 -0.464 0.000 0.894 56 D CB 1.374 41.963 40.800 -0.352 0.000 1.070 56 D HN 0.267 nan 8.370 nan 0.000 0.499 57 P HA 0.068 nan 4.420 nan 0.000 0.231 57 P C 0.667 177.893 177.300 -0.124 0.000 1.811 57 P CA -0.483 62.328 63.100 -0.481 0.000 1.051 57 P CB 0.056 31.627 31.700 -0.216 0.000 1.951 58 L N -1.110 120.080 121.223 -0.056 0.000 2.700 58 L HA 0.249 4.589 4.340 -0.001 0.000 0.240 58 L C 1.328 178.261 176.870 0.104 0.000 1.162 58 L CA 1.143 56.007 54.840 0.039 0.000 0.874 58 L CB -1.202 40.884 42.059 0.046 0.000 1.001 58 L HN 0.155 nan 8.230 nan 0.000 0.447 59 A N -2.318 120.616 122.820 0.191 0.000 2.508 59 A HA 0.337 4.657 4.320 -0.001 0.000 0.250 59 A C 0.307 177.975 177.584 0.139 0.000 1.208 59 A CA -0.334 51.809 52.037 0.178 0.000 0.960 59 A CB 0.054 19.183 19.000 0.216 0.000 1.099 59 A HN 0.380 nan 8.150 nan 0.000 0.542 60 D N -0.681 119.799 120.400 0.134 0.000 2.374 60 D HA 0.520 5.159 4.640 -0.001 0.000 0.239 60 D C 0.067 176.397 176.300 0.049 0.000 0.991 60 D CA 0.004 54.053 54.000 0.082 0.000 0.960 60 D CB 2.088 42.955 40.800 0.112 0.000 1.284 60 D HN 0.185 nan 8.370 nan 0.000 0.512 61 G N 0.142 108.961 108.800 0.031 0.000 2.488 61 G HA2 0.337 4.297 3.960 -0.001 0.000 0.318 61 G HA3 0.337 4.297 3.960 -0.001 0.000 0.318 61 G C -1.674 173.240 174.900 0.025 0.000 1.188 61 G CA -0.959 44.158 45.100 0.028 0.000 0.944 61 G HN 0.191 nan 8.290 nan 0.000 0.495 62 P HA -0.142 nan 4.420 nan 0.000 0.217 62 P C 1.728 179.041 177.300 0.022 0.000 1.148 62 P CA 1.639 64.751 63.100 0.020 0.000 0.828 62 P CB -0.049 31.661 31.700 0.016 0.000 0.783 63 T N 0.373 114.938 114.554 0.018 0.000 2.708 63 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 63 T C 1.863 176.587 174.700 0.041 0.000 1.037 63 T CA 1.058 63.171 62.100 0.021 0.000 1.146 63 T CB -0.507 68.367 68.868 0.009 0.000 0.865 63 T HN -0.001 nan 8.240 nan 0.000 0.435 64 I N 1.362 121.959 120.570 0.044 0.000 2.500 64 I HA -0.015 4.155 4.170 -0.001 0.000 0.252 64 I C 2.529 178.692 176.117 0.078 0.000 1.142 64 I CA 0.957 62.305 61.300 0.080 0.000 1.451 64 I CB -1.290 36.735 38.000 0.042 0.000 1.093 64 I HN 0.328 nan 8.210 nan 0.000 0.430 65 Q N 0.778 120.611 119.800 0.055 0.000 2.135 65 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 65 Q C 1.842 177.871 176.000 0.049 0.000 0.981 65 Q CA 1.824 57.656 55.803 0.048 0.000 0.856 65 Q CB -0.159 28.598 28.738 0.032 0.000 0.902 65 Q HN 0.574 nan 8.270 nan 0.000 0.425 66 N N -0.342 118.383 118.700 0.042 0.000 2.354 66 N HA -0.036 4.704 4.740 -0.001 0.000 0.179 66 N C 1.499 177.030 175.510 0.035 0.000 1.021 66 N CA 0.707 53.779 53.050 0.037 0.000 0.887 66 N CB 0.056 38.559 38.487 0.027 0.000 0.974 66 N HN 0.195 nan 8.380 nan 0.000 0.437 67 A N 1.112 123.956 122.820 0.041 0.000 1.877 67 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 67 A C 1.850 179.427 177.584 -0.012 0.000 1.186 67 A CA 1.392 53.448 52.037 0.030 0.000 0.620 67 A CB -0.690 18.354 19.000 0.073 0.000 0.822 67 A HN 0.336 nan 8.150 nan 0.000 0.443 68 N N -0.051 118.639 118.700 -0.016 0.000 2.120 68 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 68 N C 1.678 177.138 175.510 -0.082 0.000 1.024 68 N CA 1.314 54.282 53.050 -0.136 0.000 0.852 68 N CB -0.301 38.148 38.487 -0.063 0.000 1.003 68 N HN 0.411 nan 8.380 nan 0.000 0.424 69 L N 1.027 122.300 121.223 0.083 0.000 2.079 69 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 69 L C 2.516 179.453 176.870 0.112 0.000 1.081 69 L CA 1.159 56.097 54.840 0.163 0.000 0.752 69 L CB -0.394 41.729 42.059 0.106 0.000 0.896 69 L HN 0.211 nan 8.230 nan 0.000 0.433 70 R N -0.194 120.332 120.500 0.044 0.000 2.075 70 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 70 R C 2.422 178.731 176.300 0.014 0.000 1.126 70 R CA 1.329 57.445 56.100 0.027 0.000 0.963 70 R CB -0.402 29.903 30.300 0.009 0.000 0.858 70 R HN 0.345 nan 8.270 nan 0.000 0.435 71 A N 1.104 123.897 122.820 -0.046 0.000 1.858 71 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 71 A C 1.912 179.486 177.584 -0.017 0.000 1.190 71 A CA 1.240 53.221 52.037 -0.094 0.000 0.617 71 A CB -0.721 18.145 19.000 -0.224 0.000 0.827 71 A HN 0.155 nan 8.150 nan 0.000 0.443 72 F N 0.323 120.282 119.950 0.016 0.000 2.063 72 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 72 F C 2.884 178.687 175.800 0.006 0.000 1.109 72 F CA 0.926 58.932 58.000 0.010 0.000 1.212 72 F CB -1.100 37.899 39.000 -0.001 0.000 0.973 72 F HN 0.267 nan 8.300 nan 0.000 0.480 73 A N -0.449 122.491 122.820 0.201 0.000 2.024 73 A HA -0.014 4.305 4.320 -0.001 0.000 0.220 73 A C 2.333 179.963 177.584 0.077 0.000 1.164 73 A CA 1.644 53.746 52.037 0.108 0.000 0.643 73 A CB -1.180 17.866 19.000 0.077 0.000 0.806 73 A HN 0.319 nan 8.150 nan 0.000 0.451 74 A N -1.999 120.863 122.820 0.070 0.000 2.119 74 A HA 0.387 4.707 4.320 -0.001 0.000 0.216 74 A C 1.849 179.465 177.584 0.054 0.000 1.152 74 A CA 1.371 53.435 52.037 0.044 0.000 0.708 74 A CB -0.696 18.317 19.000 0.021 0.000 0.805 74 A HN 1.881 nan 8.150 nan 0.000 0.460 75 G N -1.609 107.243 108.800 0.086 0.000 2.134 75 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.209 75 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.209 75 G C 0.105 175.064 174.900 0.099 0.000 0.993 75 G CA -0.041 45.115 45.100 0.093 0.000 0.669 75 G HN 0.744 nan 8.290 nan 0.000 0.519 76 V N 1.666 121.634 119.914 0.090 0.000 2.740 76 V HA 0.598 4.718 4.120 -0.001 0.000 0.303 76 V C 0.996 177.167 176.094 0.127 0.000 1.054 76 V CA 0.981 63.317 62.300 0.060 0.000 1.106 76 V CB 1.164 32.974 31.823 -0.023 0.000 0.957 76 V HN 0.892 nan 8.190 nan 0.000 0.486 77 T N 2.050 116.670 114.554 0.111 0.000 2.883 77 T HA 0.445 4.795 4.350 -0.001 0.000 0.301 77 T C -2.274 172.503 174.700 0.128 0.000 1.158 77 T CA -1.836 60.356 62.100 0.153 0.000 1.007 77 T CB 2.022 70.975 68.868 0.142 0.000 1.186 77 T HN 0.299 nan 8.240 nan 0.000 0.499 78 P HA -0.175 nan 4.420 nan 0.000 0.216 78 P C 1.761 179.199 177.300 0.230 0.000 1.157 78 P CA 2.064 65.272 63.100 0.180 0.000 0.880 78 P CB -0.315 31.531 31.700 0.243 0.000 0.791 79 A N -0.347 122.607 122.820 0.222 0.000 1.917 79 A HA -0.294 4.025 4.320 -0.001 0.000 0.219 79 A C 2.253 179.942 177.584 0.174 0.000 1.182 79 A CA 1.822 53.986 52.037 0.211 0.000 0.633 79 A CB -1.340 17.740 19.000 0.132 0.000 0.819 79 A HN 0.252 nan 8.150 nan 0.000 0.448 80 Q N -1.268 118.603 119.800 0.119 0.000 2.172 80 Q HA -0.132 4.208 4.340 -0.001 0.000 0.200 80 Q C 2.320 178.353 176.000 0.055 0.000 0.964 80 Q CA 1.312 57.162 55.803 0.078 0.000 0.855 80 Q CB -0.383 28.389 28.738 0.057 0.000 0.918 80 Q HN 0.775 nan 8.270 nan 0.000 0.444 81 C N 0.054 119.375 119.300 0.034 0.000 2.432 81 C HA -0.131 4.329 4.460 -0.001 0.000 0.277 81 C C 2.341 177.276 174.990 -0.091 0.000 1.249 81 C CA 0.502 59.479 59.018 -0.068 0.000 1.725 81 C CB -1.103 26.550 27.740 -0.145 0.000 2.028 81 C HN 0.418 nan 8.230 nan 0.000 0.477 82 F N 1.381 121.337 119.950 0.010 0.000 2.269 82 F HA -0.100 4.426 4.527 -0.001 0.000 0.301 82 F C 2.296 178.088 175.800 -0.012 0.000 1.082 82 F CA 1.551 59.545 58.000 -0.010 0.000 1.360 82 F CB -0.596 38.392 39.000 -0.019 0.000 1.041 82 F HN 0.403 nan 8.300 nan 0.000 0.512 83 E N -0.416 119.881 120.200 0.162 0.000 2.046 83 E HA -0.202 4.147 4.350 -0.001 0.000 0.190 83 E C 2.235 178.867 176.600 0.054 0.000 0.982 83 E CA 1.326 57.782 56.400 0.092 0.000 0.800 83 E CB -0.265 29.475 29.700 0.067 0.000 0.756 83 E HN 0.377 nan 8.360 nan 0.000 0.449 84 M N 0.625 120.244 119.600 0.031 0.000 2.108 84 M HA -0.189 4.291 4.480 -0.001 0.000 0.261 84 M C 2.333 178.636 176.300 0.004 0.000 1.066 84 M CA 1.399 56.703 55.300 0.006 0.000 1.107 84 M CB -0.292 32.296 32.600 -0.020 0.000 1.356 84 M HN 0.125 nan 8.290 nan 0.000 0.406 85 L N -0.332 120.889 121.223 -0.003 0.000 2.083 85 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 85 L C 2.793 179.683 176.870 0.034 0.000 1.083 85 L CA 1.131 55.968 54.840 -0.004 0.000 0.752 85 L CB -0.749 41.282 42.059 -0.045 0.000 0.899 85 L HN 0.318 nan 8.230 nan 0.000 0.433 86 A N -0.358 122.496 122.820 0.056 0.000 1.930 86 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 86 A C 2.265 179.863 177.584 0.024 0.000 1.175 86 A CA 1.247 53.311 52.037 0.045 0.000 0.627 86 A CB -0.554 18.475 19.000 0.048 0.000 0.815 86 A HN 0.372 nan 8.150 nan 0.000 0.443 87 L N -0.446 120.790 121.223 0.022 0.000 2.027 87 L HA -0.132 4.208 4.340 -0.001 0.000 0.206 87 L C 2.399 179.279 176.870 0.017 0.000 1.074 87 L CA 1.360 56.207 54.840 0.011 0.000 0.745 87 L CB -0.246 41.821 42.059 0.014 0.000 0.898 87 L HN 0.422 nan 8.230 nan 0.000 0.433 88 I N -0.738 119.856 120.570 0.040 0.000 2.179 88 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 88 I C 2.693 178.877 176.117 0.111 0.000 1.088 88 I CA 0.993 62.353 61.300 0.100 0.000 1.357 88 I CB -0.330 37.708 38.000 0.064 0.000 1.051 88 I HN 0.246 nan 8.210 nan 0.000 0.409 89 R N 1.414 121.944 120.500 0.051 0.000 2.081 89 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 89 R C 2.051 178.349 176.300 -0.005 0.000 1.131 89 R CA 1.712 57.831 56.100 0.032 0.000 0.960 89 R CB -0.625 29.687 30.300 0.020 0.000 0.856 89 R HN 0.367 nan 8.270 nan 0.000 0.436 90 E N 0.090 120.278 120.200 -0.020 0.000 2.097 90 E HA -0.228 4.122 4.350 -0.001 0.000 0.196 90 E C 1.335 177.872 176.600 -0.106 0.000 1.000 90 E CA 1.791 58.162 56.400 -0.048 0.000 0.804 90 E CB 0.089 29.766 29.700 -0.038 0.000 0.740 90 E HN 0.397 nan 8.360 nan 0.000 0.454 91 K N -1.041 119.247 120.400 -0.187 0.000 2.314 91 K HA 0.037 4.356 4.320 -0.001 0.000 0.198 91 K C 0.203 176.422 176.600 -0.635 0.000 1.045 91 K CA 0.453 56.488 56.287 -0.419 0.000 0.988 91 K CB 0.367 32.524 32.500 -0.571 0.000 0.783 91 K HN 0.173 nan 8.250 nan 0.000 0.484 92 H N 0.997 120.053 119.070 -0.024 0.000 2.569 92 H HA 0.144 4.699 4.556 -0.001 0.000 0.247 92 H C -2.129 173.178 175.328 -0.036 0.000 1.346 92 H CA -1.818 54.212 56.048 -0.030 0.000 1.502 92 H CB 1.175 30.915 29.762 -0.035 0.000 1.512 92 H HN -0.009 nan 8.280 nan 0.000 0.502 93 P HA -0.121 nan 4.420 nan 0.000 0.221 93 P C 1.351 178.647 177.300 -0.006 0.000 1.150 93 P CA 1.154 64.255 63.100 0.001 0.000 0.800 93 P CB 0.267 31.958 31.700 -0.014 0.000 0.787 94 T N -3.290 111.262 114.554 -0.003 0.000 3.040 94 T HA 0.138 4.488 4.350 -0.001 0.000 0.252 94 T C 1.141 175.799 174.700 -0.070 0.000 1.064 94 T CA -0.303 61.776 62.100 -0.034 0.000 1.110 94 T CB -0.751 68.100 68.868 -0.027 0.000 0.921 94 T HN -0.016 nan 8.240 nan 0.000 0.480 95 I N 4.259 124.798 120.570 -0.053 0.000 2.668 95 I HA 0.167 4.337 4.170 -0.001 0.000 0.285 95 I C -2.417 173.607 176.117 -0.154 0.000 1.168 95 I CA -2.445 58.794 61.300 -0.102 0.000 1.424 95 I CB 0.875 38.822 38.000 -0.088 0.000 1.377 95 I HN 0.041 nan 8.210 nan 0.000 0.560 96 P HA 0.215 nan 4.420 nan 0.000 0.271 96 P C -0.987 176.177 177.300 -0.227 0.000 1.216 96 P CA 0.273 63.112 63.100 -0.434 0.000 0.771 96 P CB 0.451 31.636 31.700 -0.857 0.000 0.864 97 I N 2.415 122.899 120.570 -0.142 0.000 2.447 97 I HA 0.509 4.679 4.170 -0.001 0.000 0.287 97 I C 0.583 176.767 176.117 0.113 0.000 1.023 97 I CA -0.313 60.982 61.300 -0.007 0.000 1.083 97 I CB 2.176 40.163 38.000 -0.021 0.000 1.245 97 I HN 0.339 nan 8.210 nan 0.000 0.434 98 G N 6.600 115.517 108.800 0.194 0.000 2.448 98 G HA2 0.789 4.749 3.960 -0.001 0.000 0.324 98 G HA3 0.789 4.749 3.960 -0.001 0.000 0.324 98 G C -1.145 173.843 174.900 0.147 0.000 1.203 98 G CA -0.525 44.731 45.100 0.260 0.000 0.954 98 G HN 0.393 nan 8.290 nan 0.000 0.480 99 L N 0.928 122.227 121.223 0.126 0.000 2.346 99 L HA 0.543 4.882 4.340 -0.001 0.000 0.274 99 L C -0.573 176.344 176.870 0.078 0.000 1.007 99 L CA -0.907 53.978 54.840 0.076 0.000 0.818 99 L CB 2.352 44.448 42.059 0.061 0.000 1.284 99 L HN 0.370 nan 8.230 nan 0.000 0.424 100 L N 4.287 125.559 121.223 0.082 0.000 2.276 100 L HA 0.517 4.857 4.340 -0.001 0.000 0.286 100 L C -0.733 176.102 176.870 -0.058 0.000 1.024 100 L CA -0.211 54.650 54.840 0.034 0.000 0.826 100 L CB 0.672 42.862 42.059 0.217 0.000 1.211 100 L HN 0.575 nan 8.230 nan 0.000 0.422 101 M N 3.543 123.021 119.600 -0.203 0.000 2.761 101 M HA 0.421 4.900 4.480 -0.001 0.000 0.305 101 M C -1.277 174.681 176.300 -0.569 0.000 1.235 101 M CA -0.481 54.658 55.300 -0.269 0.000 0.850 101 M CB 1.847 34.281 32.600 -0.276 0.000 1.744 101 M HN 0.322 nan 8.290 nan 0.000 0.480 102 Y N -0.696 119.361 120.300 -0.405 0.000 2.377 102 Y HA 0.484 5.033 4.550 -0.000 0.000 0.339 102 Y C 1.207 176.791 175.900 -0.526 0.000 1.011 102 Y CA -0.262 57.496 58.100 -0.569 0.000 1.093 102 Y CB 1.709 39.522 38.460 -1.079 0.000 1.201 102 Y HN 0.879 nan 8.280 nan 0.000 0.455 103 A N 2.337 124.997 122.820 -0.268 0.000 1.997 103 A HA -0.319 4.000 4.320 -0.001 0.000 0.221 103 A C 1.945 179.509 177.584 -0.033 0.000 1.172 103 A CA 2.558 54.501 52.037 -0.157 0.000 0.645 103 A CB -0.565 18.342 19.000 -0.154 0.000 0.813 103 A HN 0.912 nan 8.150 nan 0.000 0.454 104 N N -0.232 118.403 118.700 -0.108 0.000 2.142 104 N HA -0.028 4.712 4.740 -0.001 0.000 0.186 104 N C 1.530 177.071 175.510 0.051 0.000 1.023 104 N CA 1.305 54.387 53.050 0.054 0.000 0.852 104 N CB -0.321 38.271 38.487 0.175 0.000 0.998 104 N HN 0.469 nan 8.380 nan 0.000 0.424 105 L N -0.419 120.736 121.223 -0.113 0.000 2.187 105 L HA -0.118 4.222 4.340 -0.001 0.000 0.213 105 L C 1.814 178.557 176.870 -0.211 0.000 1.100 105 L CA 0.659 55.453 54.840 -0.077 0.000 0.765 105 L CB -0.256 41.741 42.059 -0.103 0.000 0.904 105 L HN 0.131 nan 8.230 nan 0.000 0.437 106 V N -1.260 118.442 119.914 -0.353 0.000 2.500 106 V HA -0.205 3.915 4.120 -0.001 0.000 0.243 106 V C 2.023 178.055 176.094 -0.104 0.000 1.039 106 V CA 1.192 63.133 62.300 -0.600 0.000 1.053 106 V CB -0.277 31.200 31.823 -0.576 0.000 0.695 106 V HN 0.293 nan 8.190 nan 0.000 0.463 107 F N 1.599 121.508 119.950 -0.069 0.000 2.259 107 F HA -0.078 4.448 4.527 -0.001 0.000 0.298 107 F C 2.173 177.974 175.800 0.002 0.000 1.088 107 F CA 1.469 59.464 58.000 -0.009 0.000 1.358 107 F CB -0.296 38.737 39.000 0.055 0.000 1.040 107 F HN 0.201 nan 8.300 nan 0.000 0.505 108 N N 1.080 119.851 118.700 0.119 0.000 2.100 108 N HA -0.306 4.434 4.740 -0.001 0.000 0.199 108 N C 0.719 176.198 175.510 -0.050 0.000 1.017 108 N CA 2.318 55.412 53.050 0.073 0.000 0.890 108 N CB -0.551 38.001 38.487 0.108 0.000 1.080 108 N HN 0.251 nan 8.380 nan 0.000 0.525 109 N N 0.302 118.977 118.700 -0.041 0.000 2.320 109 N HA 0.255 4.995 4.740 -0.001 0.000 0.237 109 N C -0.211 175.232 175.510 -0.111 0.000 1.129 109 N CA 0.716 53.730 53.050 -0.060 0.000 0.854 109 N CB 0.348 38.831 38.487 -0.007 0.000 1.083 109 N HN 0.488 nan 8.380 nan 0.000 0.504 110 G N 0.743 109.411 108.800 -0.221 0.000 2.895 110 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.686 110 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.686 110 G C 0.768 175.589 174.900 -0.131 0.000 1.108 110 G CA -0.743 44.211 45.100 -0.242 0.000 0.761 110 G HN 0.143 nan 8.290 nan 0.000 0.611 111 I N 0.943 121.425 120.570 -0.146 0.000 2.076 111 I HA -0.171 3.999 4.170 -0.001 0.000 0.237 111 I C 2.562 178.761 176.117 0.136 0.000 1.059 111 I CA 1.684 62.978 61.300 -0.010 0.000 1.317 111 I CB -0.321 37.596 38.000 -0.140 0.000 1.037 111 I HN 0.706 nan 8.210 nan 0.000 0.398 112 D N 0.901 121.349 120.400 0.081 0.000 2.133 112 D HA -0.248 4.392 4.640 -0.001 0.000 0.192 112 D C 2.164 178.422 176.300 -0.069 0.000 1.001 112 D CA 1.967 56.014 54.000 0.079 0.000 0.844 112 D CB 0.022 40.883 40.800 0.102 0.000 0.944 112 D HN 0.408 nan 8.370 nan 0.000 0.447 113 A N 0.233 123.023 122.820 -0.051 0.000 1.972 113 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 113 A C 2.013 179.510 177.584 -0.144 0.000 1.169 113 A CA 1.001 52.978 52.037 -0.100 0.000 0.635 113 A CB -0.826 18.131 19.000 -0.070 0.000 0.810 113 A HN 0.320 nan 8.150 nan 0.000 0.446 114 F N -0.665 119.171 119.950 -0.189 0.000 2.084 114 F HA -0.143 4.383 4.527 -0.001 0.000 0.296 114 F C 2.061 177.702 175.800 -0.265 0.000 1.111 114 F CA 1.675 59.537 58.000 -0.230 0.000 1.224 114 F CB -0.481 38.356 39.000 -0.271 0.000 0.991 114 F HN 0.272 nan 8.300 nan 0.000 0.471 115 Y N 0.418 120.564 120.300 -0.256 0.000 2.293 115 Y HA -0.040 4.509 4.550 -0.001 0.000 0.291 115 Y C 2.590 178.174 175.900 -0.527 0.000 1.137 115 Y CA 1.023 58.912 58.100 -0.351 0.000 1.202 115 Y CB -1.295 37.087 38.460 -0.130 0.000 0.990 115 Y HN 0.193 nan 8.280 nan 0.000 0.537 116 A N 0.362 122.823 122.820 -0.597 0.000 1.865 116 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 116 A C 2.296 179.727 177.584 -0.254 0.000 1.191 116 A CA 2.076 53.855 52.037 -0.430 0.000 0.623 116 A CB -0.721 18.103 19.000 -0.293 0.000 0.826 116 A HN 0.425 nan 8.150 nan 0.000 0.444 117 R N -1.030 119.239 120.500 -0.384 0.000 2.148 117 R HA -0.103 4.237 4.340 -0.001 0.000 0.227 117 R C 2.103 178.188 176.300 -0.357 0.000 1.103 117 R CA 1.406 57.220 56.100 -0.476 0.000 0.983 117 R CB -0.560 29.240 30.300 -0.834 0.000 0.874 117 R HN 0.619 nan 8.270 nan 0.000 0.451 118 C N 0.215 119.331 119.300 -0.306 0.000 2.462 118 C HA -0.076 4.384 4.460 -0.001 0.000 0.278 118 C C 2.459 177.455 174.990 0.010 0.000 1.253 118 C CA 0.883 59.865 59.018 -0.060 0.000 1.713 118 C CB -0.744 26.911 27.740 -0.142 0.000 2.049 118 C HN 0.602 nan 8.230 nan 0.000 0.477 119 E N 0.349 120.554 120.200 0.007 0.000 2.130 119 E HA -0.309 4.041 4.350 -0.001 0.000 0.196 119 E C 2.265 178.880 176.600 0.025 0.000 0.998 119 E CA 1.444 57.876 56.400 0.053 0.000 0.806 119 E CB -0.298 29.469 29.700 0.111 0.000 0.738 119 E HN 0.709 nan 8.360 nan 0.000 0.459 120 Q N 0.411 120.201 119.800 -0.016 0.000 2.084 120 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 120 Q C 2.187 178.181 176.000 -0.009 0.000 0.978 120 Q CA 2.111 57.897 55.803 -0.029 0.000 0.844 120 Q CB 0.057 28.746 28.738 -0.082 0.000 0.898 120 Q HN 0.370 nan 8.270 nan 0.000 0.426 121 V N -3.328 116.595 119.914 0.014 0.000 3.306 121 V HA 0.324 4.444 4.120 -0.001 0.000 0.264 121 V C 1.045 177.171 176.094 0.053 0.000 1.149 121 V CA 0.778 63.116 62.300 0.063 0.000 1.143 121 V CB -0.196 31.733 31.823 0.177 0.000 0.767 121 V HN 0.453 nan 8.190 nan 0.000 0.476 122 G N 0.050 108.876 108.800 0.043 0.000 2.325 122 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.248 122 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.248 122 G C -0.239 174.681 174.900 0.033 0.000 1.108 122 G CA -0.012 45.107 45.100 0.032 0.000 0.881 122 G HN 0.692 nan 8.290 nan 0.000 0.494 123 V N 0.575 120.521 119.914 0.053 0.000 2.509 123 V HA 0.357 4.477 4.120 -0.001 0.000 0.284 123 V C 1.043 177.188 176.094 0.085 0.000 1.047 123 V CA 0.031 62.367 62.300 0.059 0.000 0.952 123 V CB 1.578 33.440 31.823 0.065 0.000 0.988 123 V HN 0.397 nan 8.190 nan 0.000 0.469 124 D N 1.863 122.320 120.400 0.094 0.000 2.259 124 D HA 0.060 4.700 4.640 -0.001 0.000 0.216 124 D C 0.736 177.209 176.300 0.287 0.000 0.961 124 D CA 0.877 54.968 54.000 0.152 0.000 0.878 124 D CB 0.651 41.439 40.800 -0.019 0.000 1.009 124 D HN 0.645 nan 8.370 nan 0.000 0.490 125 S N -0.428 115.459 115.700 0.311 0.000 2.651 125 S HA 0.657 5.127 4.470 -0.001 0.000 0.279 125 S C -0.853 173.858 174.600 0.185 0.000 1.148 125 S CA -0.799 57.542 58.200 0.235 0.000 0.837 125 S CB 2.808 66.109 63.200 0.169 0.000 1.138 125 S HN -0.123 nan 8.310 nan 0.000 0.478 126 V N 1.402 121.399 119.914 0.139 0.000 2.777 126 V HA 0.506 4.625 4.120 -0.001 0.000 0.306 126 V C -1.160 174.924 176.094 -0.017 0.000 1.112 126 V CA -0.621 61.764 62.300 0.142 0.000 0.917 126 V CB 1.750 33.785 31.823 0.353 0.000 1.018 126 V HN 0.932 nan 8.190 nan 0.000 0.426 127 L N 5.542 126.721 121.223 -0.073 0.000 2.294 127 L HA 0.631 4.970 4.340 -0.001 0.000 0.283 127 L C -0.883 175.834 176.870 -0.255 0.000 1.015 127 L CA -0.565 54.155 54.840 -0.200 0.000 0.831 127 L CB 1.598 43.559 42.059 -0.163 0.000 1.217 127 L HN 0.532 nan 8.230 nan 0.000 0.420 128 V N 5.853 125.575 119.914 -0.320 0.000 2.304 128 V HA 0.210 4.330 4.120 -0.001 0.000 0.262 128 V C 1.293 177.132 176.094 -0.425 0.000 1.061 128 V CA 0.130 62.192 62.300 -0.396 0.000 0.872 128 V CB 0.600 32.163 31.823 -0.434 0.000 1.077 128 V HN 0.992 nan 8.190 nan 0.000 0.480 129 A N 4.228 126.729 122.820 -0.533 0.000 1.927 129 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 129 A C 1.607 179.010 177.584 -0.300 0.000 1.185 129 A CA 2.233 53.980 52.037 -0.482 0.000 0.639 129 A CB -0.264 18.276 19.000 -0.768 0.000 0.820 129 A HN 0.907 nan 8.150 nan 0.000 0.451 130 D N -0.973 119.262 120.400 -0.276 0.000 2.491 130 D HA 0.247 4.887 4.640 -0.001 0.000 0.228 130 D C -0.400 175.797 176.300 -0.173 0.000 1.183 130 D CA -0.142 53.782 54.000 -0.127 0.000 0.827 130 D CB -0.242 40.568 40.800 0.017 0.000 0.989 130 D HN 0.092 nan 8.370 nan 0.000 0.494 131 V N 2.382 122.153 119.914 -0.238 0.000 2.349 131 V HA 0.325 4.445 4.120 -0.001 0.000 0.284 131 V C -2.056 173.997 176.094 -0.067 0.000 1.014 131 V CA -1.392 60.760 62.300 -0.245 0.000 0.826 131 V CB 1.596 33.076 31.823 -0.572 0.000 1.009 131 V HN 0.080 nan 8.190 nan 0.000 0.431 132 P HA 0.159 nan 4.420 nan 0.000 0.274 132 P C 1.283 178.645 177.300 0.103 0.000 1.256 132 P CA -0.132 62.995 63.100 0.045 0.000 0.795 132 P CB 1.271 32.978 31.700 0.012 0.000 1.038 133 V N -1.470 118.480 119.914 0.061 0.000 2.490 133 V HA -0.240 3.880 4.120 -0.001 0.000 0.250 133 V C 1.905 178.049 176.094 0.083 0.000 1.061 133 V CA 1.901 64.204 62.300 0.006 0.000 1.064 133 V CB -1.723 30.000 31.823 -0.167 0.000 0.670 133 V HN 0.337 nan 8.190 nan 0.000 0.461 134 E N 0.826 121.059 120.200 0.055 0.000 2.209 134 E HA -0.123 4.226 4.350 -0.001 0.000 0.196 134 E C 1.893 178.530 176.600 0.062 0.000 0.993 134 E CA 1.538 57.970 56.400 0.054 0.000 0.819 134 E CB -0.168 29.548 29.700 0.028 0.000 0.745 134 E HN 0.736 nan 8.360 nan 0.000 0.477 135 E N -0.874 119.370 120.200 0.073 0.000 2.624 135 E HA 0.106 4.456 4.350 -0.001 0.000 0.210 135 E C 0.813 177.518 176.600 0.176 0.000 0.997 135 E CA 0.220 56.680 56.400 0.100 0.000 0.999 135 E CB 0.880 30.623 29.700 0.070 0.000 1.040 135 E HN 0.211 nan 8.360 nan 0.000 0.469 136 S N -0.142 115.662 115.700 0.173 0.000 2.527 136 S HA 0.119 4.589 4.470 -0.001 0.000 0.222 136 S C 2.099 176.859 174.600 0.267 0.000 0.985 136 S CA 0.478 58.846 58.200 0.279 0.000 0.921 136 S CB 0.175 63.615 63.200 0.400 0.000 0.772 136 S HN 0.197 nan 8.310 nan 0.000 0.529 137 A N 4.133 127.020 122.820 0.112 0.000 1.873 137 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 137 A C 0.433 178.050 177.584 0.054 0.000 1.269 137 A CA 2.217 54.264 52.037 0.016 0.000 0.671 137 A CB -2.110 16.887 19.000 -0.004 0.000 0.842 137 A HN 0.591 nan 8.150 nan 0.000 0.460 138 P HA -0.159 nan 4.420 nan 0.000 0.216 138 P C 1.202 178.441 177.300 -0.100 0.000 1.150 138 P CA 1.479 64.538 63.100 -0.067 0.000 0.837 138 P CB -0.316 31.273 31.700 -0.186 0.000 0.786 139 F N 0.249 120.243 119.950 0.073 0.000 2.163 139 F HA 0.012 4.538 4.527 -0.001 0.000 0.297 139 F C 2.849 178.581 175.800 -0.114 0.000 1.094 139 F CA 1.017 59.074 58.000 0.095 0.000 1.290 139 F CB -1.159 37.929 39.000 0.147 0.000 1.017 139 F HN -0.249 nan 8.300 nan 0.000 0.483 140 R N 0.502 121.080 120.500 0.130 0.000 2.082 140 R HA -0.211 4.128 4.340 -0.001 0.000 0.234 140 R C 2.188 178.441 176.300 -0.078 0.000 1.136 140 R CA 2.067 58.179 56.100 0.021 0.000 0.935 140 R CB -0.836 29.481 30.300 0.029 0.000 0.842 140 R HN 0.386 nan 8.270 nan 0.000 0.430 141 Q N 0.004 119.768 119.800 -0.060 0.000 2.096 141 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 141 Q C 2.175 178.130 176.000 -0.077 0.000 0.982 141 Q CA 1.797 57.562 55.803 -0.062 0.000 0.850 141 Q CB -0.233 28.478 28.738 -0.045 0.000 0.901 141 Q HN 0.389 nan 8.270 nan 0.000 0.422 142 A N 1.058 123.815 122.820 -0.104 0.000 1.898 142 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 142 A C 2.313 179.768 177.584 -0.215 0.000 1.181 142 A CA 1.499 53.500 52.037 -0.061 0.000 0.620 142 A CB -0.828 18.180 19.000 0.013 0.000 0.819 142 A HN 0.397 nan 8.150 nan 0.000 0.442 143 A N -0.119 122.322 122.820 -0.633 0.000 1.877 143 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 143 A C 2.170 179.662 177.584 -0.153 0.000 1.186 143 A CA 1.529 53.193 52.037 -0.621 0.000 0.620 143 A CB -0.666 17.994 19.000 -0.566 0.000 0.822 143 A HN 0.464 nan 8.150 nan 0.000 0.443 144 L N -1.147 120.012 121.223 -0.107 0.000 2.083 144 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 144 L C 2.841 179.685 176.870 -0.044 0.000 1.083 144 L CA 1.321 56.136 54.840 -0.040 0.000 0.752 144 L CB -0.441 41.601 42.059 -0.029 0.000 0.899 144 L HN 0.363 nan 8.230 nan 0.000 0.433 145 R N -1.000 119.459 120.500 -0.069 0.000 2.148 145 R HA -0.077 4.263 4.340 -0.001 0.000 0.227 145 R C 1.169 177.282 176.300 -0.312 0.000 1.103 145 R CA 0.790 56.785 56.100 -0.175 0.000 0.983 145 R CB -0.125 30.053 30.300 -0.204 0.000 0.874 145 R HN 0.520 nan 8.270 nan 0.000 0.451 146 H N 0.287 119.346 119.070 -0.019 0.000 2.487 146 H HA 0.185 4.741 4.556 -0.001 0.000 0.290 146 H C -0.146 175.197 175.328 0.025 0.000 1.081 146 H CA -0.296 55.762 56.048 0.016 0.000 1.116 146 H CB 0.287 30.084 29.762 0.058 0.000 1.560 146 H HN 0.168 nan 8.280 nan 0.000 0.548 147 N N 1.157 119.896 118.700 0.065 0.000 2.721 147 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 147 N C -0.412 175.157 175.510 0.098 0.000 1.072 147 N CA 0.624 53.712 53.050 0.063 0.000 0.710 147 N CB -1.181 37.337 38.487 0.052 0.000 0.993 147 N HN 0.432 nan 8.380 nan 0.000 0.547 148 I N 0.101 120.731 120.570 0.100 0.000 2.377 148 I HA 0.409 4.579 4.170 -0.001 0.000 0.293 148 I C 0.888 177.055 176.117 0.083 0.000 0.987 148 I CA -0.888 60.491 61.300 0.131 0.000 1.185 148 I CB 1.630 39.764 38.000 0.223 0.000 1.341 148 I HN 0.058 nan 8.210 nan 0.000 0.455 149 A N 8.971 131.860 122.820 0.115 0.000 2.354 149 A HA 0.545 4.865 4.320 -0.001 0.000 0.281 149 A C -2.368 175.207 177.584 -0.014 0.000 1.174 149 A CA -1.170 50.901 52.037 0.057 0.000 0.828 149 A CB -0.351 18.692 19.000 0.072 0.000 1.099 149 A HN 0.398 nan 8.150 nan 0.000 0.516 150 P HA 0.266 nan 4.420 nan 0.000 0.286 150 P C -0.509 176.582 177.300 -0.349 0.000 1.321 150 P CA -0.114 62.865 63.100 -0.202 0.000 0.790 150 P CB 0.577 32.175 31.700 -0.169 0.000 0.897 151 I N 4.508 124.826 120.570 -0.419 0.000 2.472 151 I HA 0.338 4.508 4.170 -0.001 0.000 0.290 151 I C 0.339 176.144 176.117 -0.520 0.000 1.016 151 I CA -0.305 60.743 61.300 -0.419 0.000 1.348 151 I CB -0.260 37.474 38.000 -0.444 0.000 1.417 151 I HN 0.220 nan 8.210 nan 0.000 0.521 152 F N 5.130 125.041 119.950 -0.065 0.000 2.540 152 F HA 0.504 5.031 4.527 -0.001 0.000 0.317 152 F C 0.324 176.135 175.800 0.019 0.000 1.104 152 F CA -0.627 57.356 58.000 -0.028 0.000 0.913 152 F CB 1.599 40.602 39.000 0.005 0.000 1.170 152 F HN 0.183 nan 8.300 nan 0.000 0.450 153 I N 2.393 123.069 120.570 0.177 0.000 2.474 153 I HA 0.171 4.341 4.170 -0.001 0.000 0.287 153 I C -0.472 175.730 176.117 0.141 0.000 1.048 153 I CA -0.237 61.142 61.300 0.132 0.000 1.383 153 I CB 0.945 38.922 38.000 -0.038 0.000 1.412 153 I HN 0.546 nan 8.210 nan 0.000 0.531 154 C N 9.685 129.080 119.300 0.158 0.000 2.264 154 C HA 0.538 4.997 4.460 -0.001 0.000 0.322 154 C C -2.081 172.955 174.990 0.075 0.000 1.210 154 C CA -1.907 57.167 59.018 0.093 0.000 1.539 154 C CB 0.075 27.867 27.740 0.086 0.000 2.167 154 C HN 0.508 nan 8.230 nan 0.000 0.463 155 P HA 0.325 nan 4.420 nan 0.000 0.278 155 P C -2.128 175.161 177.300 -0.018 0.000 1.258 155 P CA -1.125 61.978 63.100 0.005 0.000 0.811 155 P CB 0.704 32.398 31.700 -0.010 0.000 1.063 156 P HA -0.160 nan 4.420 nan 0.000 0.216 156 P C 0.760 178.032 177.300 -0.047 0.000 1.150 156 P CA 1.696 64.754 63.100 -0.069 0.000 0.837 156 P CB -0.382 31.242 31.700 -0.127 0.000 0.786 157 N N 0.008 118.682 118.700 -0.043 0.000 2.362 157 N HA 0.132 4.872 4.740 -0.001 0.000 0.211 157 N C 0.141 175.638 175.510 -0.022 0.000 1.170 157 N CA -0.339 52.693 53.050 -0.031 0.000 0.828 157 N CB -0.909 37.558 38.487 -0.033 0.000 1.034 157 N HN -0.001 nan 8.380 nan 0.000 0.475 158 A N 1.017 123.826 122.820 -0.018 0.000 2.451 158 A HA 0.242 4.562 4.320 -0.001 0.000 0.266 158 A C 0.379 177.957 177.584 -0.009 0.000 1.119 158 A CA -0.495 51.533 52.037 -0.015 0.000 0.786 158 A CB 0.006 19.001 19.000 -0.009 0.000 1.061 158 A HN 0.580 nan 8.150 nan 0.000 0.503 159 D N 1.466 121.855 120.400 -0.018 0.000 2.478 159 D HA 0.108 4.748 4.640 -0.001 0.000 0.274 159 D C 0.451 176.742 176.300 -0.015 0.000 1.234 159 D CA -0.203 53.790 54.000 -0.012 0.000 1.069 159 D CB 0.258 41.047 40.800 -0.019 0.000 1.113 159 D HN 0.370 nan 8.370 nan 0.000 0.571 160 D N -1.415 118.979 120.400 -0.009 0.000 2.137 160 D HA -0.100 4.540 4.640 -0.001 0.000 0.202 160 D C 1.144 177.382 176.300 -0.105 0.000 0.970 160 D CA 0.869 54.861 54.000 -0.014 0.000 0.837 160 D CB 0.021 40.839 40.800 0.030 0.000 0.981 160 D HN 0.299 nan 8.370 nan 0.000 0.475 161 D N -0.399 119.940 120.400 -0.101 0.000 2.123 161 D HA -0.140 4.500 4.640 -0.001 0.000 0.196 161 D C 1.873 178.061 176.300 -0.187 0.000 0.992 161 D CA 0.468 54.382 54.000 -0.143 0.000 0.833 161 D CB -0.196 40.544 40.800 -0.101 0.000 0.954 161 D HN 0.181 nan 8.370 nan 0.000 0.455 162 L N 0.190 121.326 121.223 -0.144 0.000 2.056 162 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 162 L C 2.001 178.756 176.870 -0.192 0.000 1.078 162 L CA 1.304 56.050 54.840 -0.157 0.000 0.749 162 L CB -0.371 41.630 42.059 -0.097 0.000 0.901 162 L HN 0.068 nan 8.230 nan 0.000 0.433 163 L N -0.848 120.283 121.223 -0.154 0.000 2.042 163 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 163 L C 2.797 179.493 176.870 -0.289 0.000 1.076 163 L CA 1.471 56.234 54.840 -0.128 0.000 0.749 163 L CB -0.457 41.609 42.059 0.012 0.000 0.893 163 L HN 0.256 nan 8.230 nan 0.000 0.432 164 R N -0.681 119.520 120.500 -0.499 0.000 2.092 164 R HA -0.163 4.177 4.340 -0.001 0.000 0.231 164 R C 2.314 178.318 176.300 -0.495 0.000 1.119 164 R CA 1.246 56.950 56.100 -0.659 0.000 0.970 164 R CB -0.182 29.737 30.300 -0.635 0.000 0.864 164 R HN 0.494 nan 8.270 nan 0.000 0.440 165 Q N -0.120 119.376 119.800 -0.507 0.000 2.049 165 Q HA -0.088 4.251 4.340 -0.001 0.000 0.198 165 Q C 2.167 177.704 176.000 -0.773 0.000 0.971 165 Q CA 1.267 56.599 55.803 -0.785 0.000 0.833 165 Q CB 0.108 28.432 28.738 -0.691 0.000 0.896 165 Q HN 0.142 nan 8.270 nan 0.000 0.434 166 V N 0.921 120.558 119.914 -0.462 0.000 2.490 166 V HA -0.267 3.852 4.120 -0.001 0.000 0.250 166 V C 2.155 178.157 176.094 -0.154 0.000 1.061 166 V CA 1.746 63.866 62.300 -0.301 0.000 1.064 166 V CB -0.832 30.902 31.823 -0.148 0.000 0.670 166 V HN 0.379 nan 8.190 nan 0.000 0.461 167 A N -0.703 122.020 122.820 -0.161 0.000 1.872 167 A HA -0.156 4.163 4.320 -0.001 0.000 0.214 167 A C 2.498 180.062 177.584 -0.034 0.000 1.187 167 A CA 2.074 54.081 52.037 -0.050 0.000 0.614 167 A CB -0.577 18.415 19.000 -0.013 0.000 0.826 167 A HN 0.486 nan 8.150 nan 0.000 0.442 168 S N -1.130 114.489 115.700 -0.135 0.000 2.345 168 S HA -0.079 4.391 4.470 -0.001 0.000 0.219 168 S C 1.907 176.580 174.600 0.121 0.000 1.031 168 S CA 1.345 59.514 58.200 -0.052 0.000 0.984 168 S CB -0.481 62.618 63.200 -0.169 0.000 0.874 168 S HN 0.632 nan 8.310 nan 0.000 0.451 169 Y N 1.667 121.933 120.300 -0.056 0.000 2.337 169 Y HA 0.256 4.806 4.550 -0.000 0.000 0.293 169 Y C 1.837 177.851 175.900 0.190 0.000 1.123 169 Y CA -0.461 57.638 58.100 -0.002 0.000 1.201 169 Y CB -1.333 36.983 38.460 -0.240 0.000 1.011 169 Y HN 0.190 nan 8.280 nan 0.000 0.545 170 G N 0.697 109.709 108.800 0.354 0.000 2.562 170 G HA2 0.545 4.505 3.960 -0.001 0.000 0.275 170 G HA3 0.545 4.505 3.960 -0.001 0.000 0.275 170 G C -0.127 174.880 174.900 0.180 0.000 1.196 170 G CA -0.488 44.836 45.100 0.374 0.000 0.908 170 G HN -0.048 nan 8.290 nan 0.000 0.524 171 R N -1.373 119.182 120.500 0.092 0.000 2.733 171 R HA 0.584 4.924 4.340 -0.001 0.000 0.272 171 R C 0.671 176.941 176.300 -0.051 0.000 1.029 171 R CA -0.042 56.089 56.100 0.052 0.000 0.888 171 R CB 0.892 31.236 30.300 0.073 0.000 1.251 171 R HN 1.496 nan 8.270 nan 0.000 0.464 172 G N 0.503 109.309 108.800 0.009 0.000 5.155 172 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.239 172 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.239 172 G C -0.541 174.381 174.900 0.037 0.000 1.409 172 G CA 1.133 46.162 45.100 -0.118 0.000 0.927 172 G HN 0.886 nan 8.290 nan 0.000 0.710 173 Y N -1.808 118.408 120.300 -0.140 0.000 2.713 173 Y HA 0.689 5.239 4.550 -0.001 0.000 0.335 173 Y C -0.539 175.355 175.900 -0.011 0.000 1.222 173 Y CA -0.611 57.446 58.100 -0.071 0.000 1.061 173 Y CB 0.507 38.958 38.460 -0.015 0.000 1.314 173 Y HN 0.371 nan 8.280 nan 0.000 0.453 174 T N 2.205 116.910 114.554 0.251 0.000 2.771 174 T HA 0.246 4.596 4.350 -0.001 0.000 0.281 174 T C -1.579 173.328 174.700 0.344 0.000 0.982 174 T CA -0.312 61.914 62.100 0.210 0.000 0.978 174 T CB 0.427 69.368 68.868 0.122 0.000 0.930 174 T HN 0.569 nan 8.240 nan 0.000 0.447 175 Y N 3.935 124.363 120.300 0.214 0.000 2.504 175 Y HA 0.441 4.991 4.550 -0.001 0.000 0.351 175 Y C -0.611 175.370 175.900 0.134 0.000 0.988 175 Y CA -1.346 56.889 58.100 0.226 0.000 1.239 175 Y CB 0.182 38.755 38.460 0.189 0.000 1.128 175 Y HN 0.439 nan 8.280 nan 0.000 0.525 176 L N 7.216 128.527 121.223 0.148 0.000 2.260 176 L HA 0.357 4.697 4.340 -0.001 0.000 0.289 176 L C -0.900 176.078 176.870 0.180 0.000 1.057 176 L CA -0.090 54.828 54.840 0.130 0.000 0.811 176 L CB 0.508 42.593 42.059 0.042 0.000 1.184 176 L HN 0.662 nan 8.230 nan 0.000 0.429 191 L N 0.385 121.602 121.223 -0.010 0.000 4.490 191 L HA 0.266 4.605 4.340 -0.001 0.000 0.260 191 L C -2.770 174.096 176.870 -0.006 0.000 1.063 191 L CA -0.940 53.904 54.840 0.007 0.000 1.242 191 L CB 2.178 44.246 42.059 0.015 0.000 1.990 191 L HN 0.669 nan 8.230 nan 0.000 0.614 192 P HA 0.068 nan 4.420 nan 0.000 0.256 192 P C 0.957 178.208 177.300 -0.081 0.000 1.189 192 P CA -0.072 63.033 63.100 0.009 0.000 0.808 192 P CB 0.504 32.279 31.700 0.126 0.000 0.793 193 L N 2.888 123.944 121.223 -0.278 0.000 2.137 193 L HA -0.278 4.061 4.340 -0.001 0.000 0.213 193 L C 2.238 178.961 176.870 -0.245 0.000 1.085 193 L CA 1.918 56.595 54.840 -0.273 0.000 0.760 193 L CB -1.526 40.352 42.059 -0.303 0.000 0.893 193 L HN 0.476 nan 8.230 nan 0.000 0.434 194 H N -2.965 116.133 119.070 0.046 0.000 2.421 194 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 194 H C 2.143 177.503 175.328 0.054 0.000 1.087 194 H CA 1.525 57.596 56.048 0.039 0.000 1.330 194 H CB -0.331 29.454 29.762 0.039 0.000 1.388 194 H HN 0.349 nan 8.280 nan 0.000 0.526 195 H N -0.187 118.915 119.070 0.054 0.000 2.470 195 H HA -0.009 4.547 4.556 -0.001 0.000 0.289 195 H C 1.878 177.194 175.328 -0.020 0.000 1.033 195 H CA 0.344 56.401 56.048 0.015 0.000 1.331 195 H CB 0.016 29.787 29.762 0.015 0.000 1.414 195 H HN 0.166 nan 8.280 nan 0.000 0.545 196 L N 0.445 121.656 121.223 -0.020 0.000 1.988 196 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 196 L C 2.059 178.876 176.870 -0.090 0.000 1.071 196 L CA 1.405 56.212 54.840 -0.056 0.000 0.744 196 L CB -0.961 41.082 42.059 -0.028 0.000 0.893 196 L HN 0.356 nan 8.230 nan 0.000 0.433 197 I N -0.593 119.936 120.570 -0.068 0.000 2.248 197 I HA -0.315 3.855 4.170 -0.001 0.000 0.248 197 I C 2.416 178.464 176.117 -0.114 0.000 1.107 197 I CA 1.291 62.550 61.300 -0.068 0.000 1.373 197 I CB -0.795 37.184 38.000 -0.034 0.000 1.055 197 I HN 0.449 nan 8.210 nan 0.000 0.418 198 E N 0.898 121.008 120.200 -0.151 0.000 2.017 198 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 198 E C 2.230 178.621 176.600 -0.348 0.000 0.997 198 E CA 1.115 57.379 56.400 -0.227 0.000 0.804 198 E CB 0.048 29.586 29.700 -0.270 0.000 0.757 198 E HN 0.303 nan 8.360 nan 0.000 0.448 199 K N 0.602 120.735 120.400 -0.446 0.000 2.063 199 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 199 K C 2.271 178.611 176.600 -0.434 0.000 1.048 199 K CA 0.855 56.831 56.287 -0.518 0.000 0.928 199 K CB -0.452 31.856 32.500 -0.321 0.000 0.713 199 K HN 0.197 nan 8.250 nan 0.000 0.442 200 L N 0.846 121.959 121.223 -0.183 0.000 1.994 200 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 200 L C 2.445 179.233 176.870 -0.137 0.000 1.071 200 L CA 1.426 56.230 54.840 -0.060 0.000 0.745 200 L CB -0.374 41.668 42.059 -0.028 0.000 0.892 200 L HN 0.146 nan 8.230 nan 0.000 0.431 201 K N -0.088 120.205 120.400 -0.178 0.000 2.103 201 K HA -0.272 4.048 4.320 -0.001 0.000 0.207 201 K C 2.013 178.420 176.600 -0.322 0.000 1.048 201 K CA 1.825 58.004 56.287 -0.180 0.000 0.930 201 K CB -0.154 32.261 32.500 -0.142 0.000 0.716 201 K HN 0.329 nan 8.250 nan 0.000 0.444 202 E N -0.005 119.937 120.200 -0.430 0.000 2.150 202 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 202 E C 1.013 177.181 176.600 -0.719 0.000 0.985 202 E CA 1.073 57.123 56.400 -0.583 0.000 0.814 202 E CB 0.069 29.364 29.700 -0.674 0.000 0.752 202 E HN 0.342 nan 8.360 nan 0.000 0.466 203 Y N -0.330 119.740 120.300 -0.384 0.000 2.466 203 Y HA 0.120 4.670 4.550 0.000 0.000 0.272 203 Y C 0.097 175.871 175.900 -0.211 0.000 1.169 203 Y CA 0.584 58.519 58.100 -0.274 0.000 1.285 203 Y CB 0.069 38.440 38.460 -0.148 0.000 1.078 203 Y HN 0.158 nan 8.280 nan 0.000 0.523 204 H N -2.170 116.943 119.070 0.072 0.000 2.903 204 H HA -0.125 4.430 4.556 -0.001 0.000 0.285 204 H C 0.741 176.094 175.328 0.042 0.000 1.231 204 H CA 0.252 56.324 56.048 0.040 0.000 1.135 204 H CB -1.578 28.208 29.762 0.041 0.000 1.328 204 H HN 0.324 nan 8.280 nan 0.000 0.388 205 A N 0.419 123.290 122.820 0.083 0.000 2.425 205 A HA 0.617 4.936 4.320 -0.001 0.000 0.242 205 A C 1.066 178.676 177.584 0.044 0.000 1.077 205 A CA 0.291 52.367 52.037 0.065 0.000 0.781 205 A CB 0.411 19.440 19.000 0.049 0.000 1.020 205 A HN 0.689 nan 8.150 nan 0.000 0.494 206 A N 2.922 125.771 122.820 0.048 0.000 2.483 206 A HA 0.502 4.821 4.320 -0.001 0.000 0.238 206 A C -2.044 175.519 177.584 -0.035 0.000 1.070 206 A CA -1.016 51.036 52.037 0.025 0.000 0.770 206 A CB -0.723 18.306 19.000 0.049 0.000 1.008 206 A HN 0.687 nan 8.150 nan 0.000 0.497 207 P HA 0.071 nan 4.420 nan 0.000 0.259 207 P C -0.301 176.890 177.300 -0.181 0.000 1.163 207 P CA 0.851 63.765 63.100 -0.311 0.000 0.760 207 P CB 0.118 31.317 31.700 -0.835 0.000 0.762 208 A N 5.138 127.884 122.820 -0.124 0.000 2.320 208 A HA 0.489 4.809 4.320 -0.001 0.000 0.287 208 A C -0.008 177.532 177.584 -0.074 0.000 1.181 208 A CA -0.574 51.438 52.037 -0.042 0.000 0.831 208 A CB -0.006 18.978 19.000 -0.026 0.000 1.102 208 A HN 0.521 nan 8.150 nan 0.000 0.513 209 L N 2.545 123.732 121.223 -0.059 0.000 2.296 209 L HA 0.326 4.665 4.340 -0.001 0.000 0.286 209 L C 0.091 176.872 176.870 -0.150 0.000 1.023 209 L CA -0.808 53.946 54.840 -0.142 0.000 0.812 209 L CB 1.657 43.528 42.059 -0.315 0.000 1.223 209 L HN 0.655 nan 8.230 nan 0.000 0.421 210 Q N 1.679 121.416 119.800 -0.104 0.000 2.307 210 Q HA 0.190 4.530 4.340 -0.001 0.000 0.259 210 Q C 0.604 176.536 176.000 -0.113 0.000 0.998 210 Q CA 0.164 55.928 55.803 -0.065 0.000 0.923 210 Q CB 1.737 30.471 28.738 -0.007 0.000 1.196 210 Q HN 0.856 nan 8.270 nan 0.000 0.416 211 G N 3.638 112.358 108.800 -0.133 0.000 2.709 211 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.208 211 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.208 211 G C 0.110 175.067 174.900 0.096 0.000 1.129 211 G CA -0.170 44.840 45.100 -0.149 0.000 0.793 211 G HN 0.519 nan 8.290 nan 0.000 0.524 212 F N 2.717 122.687 119.950 0.033 0.000 2.504 212 F HA 0.445 4.971 4.527 -0.001 0.000 0.369 212 F C 1.321 177.149 175.800 0.046 0.000 1.082 212 F CA -0.151 57.882 58.000 0.055 0.000 1.216 212 F CB 0.775 39.806 39.000 0.051 0.000 1.108 212 F HN 0.198 nan 8.300 nan 0.000 0.554 213 G N 7.824 116.173 108.800 -0.752 0.000 2.216 213 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.263 213 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.263 213 G C -0.180 174.622 174.900 -0.164 0.000 0.837 213 G CA -0.026 44.758 45.100 -0.526 0.000 1.227 213 G HN 0.526 nan 8.290 nan 0.000 0.407 214 I N 1.558 122.095 120.570 -0.055 0.000 2.313 214 I HA 0.222 4.392 4.170 -0.001 0.000 0.286 214 I C 0.895 177.088 176.117 0.127 0.000 1.091 214 I CA -0.052 61.277 61.300 0.048 0.000 1.216 214 I CB 0.581 38.635 38.000 0.089 0.000 1.434 214 I HN 0.293 nan 8.210 nan 0.000 0.487 215 S N 2.294 118.062 115.700 0.114 0.000 2.819 215 S HA 0.213 4.682 4.470 -0.001 0.000 0.249 215 S C 0.378 175.116 174.600 0.230 0.000 1.030 215 S CA -0.517 57.815 58.200 0.221 0.000 1.052 215 S CB 0.286 63.552 63.200 0.110 0.000 1.017 215 S HN 0.603 nan 8.310 nan 0.000 0.576 216 S N 0.054 115.811 115.700 0.095 0.000 2.533 216 S HA 0.580 5.049 4.470 -0.001 0.000 0.271 216 S C -2.969 171.590 174.600 -0.067 0.000 1.143 216 S CA -1.140 57.076 58.200 0.027 0.000 0.891 216 S CB 1.786 65.007 63.200 0.035 0.000 1.105 216 S HN -0.166 nan 8.310 nan 0.000 0.468 217 P HA -0.174 nan 4.420 nan 0.000 0.217 217 P C 1.497 178.739 177.300 -0.095 0.000 1.151 217 P CA 1.261 64.261 63.100 -0.167 0.000 0.849 217 P CB 0.112 31.712 31.700 -0.167 0.000 0.787 218 E N -0.191 119.976 120.200 -0.055 0.000 2.097 218 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 218 E C 1.975 178.564 176.600 -0.017 0.000 1.000 218 E CA 1.486 57.869 56.400 -0.028 0.000 0.804 218 E CB -0.357 29.337 29.700 -0.010 0.000 0.740 218 E HN 0.475 nan 8.360 nan 0.000 0.454 219 Q N -0.256 119.535 119.800 -0.014 0.000 2.123 219 Q HA -0.069 4.271 4.340 -0.001 0.000 0.199 219 Q C 2.396 178.396 176.000 0.000 0.000 0.966 219 Q CA 1.114 56.919 55.803 0.004 0.000 0.845 219 Q CB 0.008 28.756 28.738 0.016 0.000 0.907 219 Q HN 0.111 nan 8.270 nan 0.000 0.439 220 V N 1.529 121.425 119.914 -0.030 0.000 2.261 220 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 220 V C 2.561 178.645 176.094 -0.017 0.000 1.047 220 V CA 2.133 64.415 62.300 -0.030 0.000 1.015 220 V CB -1.008 30.747 31.823 -0.113 0.000 0.642 220 V HN 0.493 nan 8.190 nan 0.000 0.446 221 S N 1.394 117.076 115.700 -0.031 0.000 2.370 221 S HA -0.232 4.238 4.470 -0.001 0.000 0.226 221 S C 2.131 176.732 174.600 0.002 0.000 1.033 221 S CA 1.592 59.781 58.200 -0.018 0.000 1.011 221 S CB -0.807 62.378 63.200 -0.026 0.000 0.852 221 S HN 0.620 nan 8.310 nan 0.000 0.457 222 A N 2.666 125.491 122.820 0.008 0.000 1.865 222 A HA 0.176 4.495 4.320 -0.001 0.000 0.217 222 A C 2.632 180.237 177.584 0.035 0.000 1.191 222 A CA 2.259 54.312 52.037 0.026 0.000 0.623 222 A CB -1.696 17.324 19.000 0.032 0.000 0.826 222 A HN 0.953 nan 8.150 nan 0.000 0.444 223 A N -0.572 122.265 122.820 0.028 0.000 1.873 223 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 223 A C 2.270 179.869 177.584 0.024 0.000 1.193 223 A CA 2.153 54.206 52.037 0.027 0.000 0.629 223 A CB -1.257 17.757 19.000 0.024 0.000 0.826 223 A HN 0.475 nan 8.150 nan 0.000 0.447 224 V N 0.072 119.998 119.914 0.021 0.000 2.231 224 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 224 V C 2.673 178.779 176.094 0.020 0.000 1.054 224 V CA 2.521 64.832 62.300 0.019 0.000 1.015 224 V CB -0.886 30.948 31.823 0.017 0.000 0.638 224 V HN 0.557 nan 8.190 nan 0.000 0.444 225 R N -0.050 120.464 120.500 0.022 0.000 2.117 225 R HA -0.177 4.163 4.340 -0.001 0.000 0.243 225 R C 2.293 178.618 176.300 0.042 0.000 1.143 225 R CA 1.531 57.646 56.100 0.025 0.000 0.968 225 R CB -0.638 29.675 30.300 0.022 0.000 0.863 225 R HN 0.566 nan 8.270 nan 0.000 0.444 226 A N -0.326 122.532 122.820 0.063 0.000 2.121 226 A HA 0.046 4.366 4.320 -0.001 0.000 0.218 226 A C 1.584 179.213 177.584 0.076 0.000 1.154 226 A CA 1.431 53.535 52.037 0.111 0.000 0.679 226 A CB -0.136 18.932 19.000 0.113 0.000 0.795 226 A HN 0.534 nan 8.150 nan 0.000 0.458 227 G N -2.857 105.965 108.800 0.036 0.000 2.192 227 G HA2 0.199 4.158 3.960 -0.001 0.000 0.193 227 G HA3 0.199 4.158 3.960 -0.001 0.000 0.193 227 G C 0.418 175.312 174.900 -0.010 0.000 0.999 227 G CA 0.157 45.263 45.100 0.011 0.000 0.659 227 G HN 1.473 nan 8.290 nan 0.000 0.503 228 A N 0.374 123.190 122.820 -0.006 0.000 2.425 228 A HA 0.763 5.082 4.320 -0.001 0.000 0.242 228 A C 1.624 179.191 177.584 -0.028 0.000 1.077 228 A CA 1.105 53.127 52.037 -0.025 0.000 0.781 228 A CB 0.637 19.628 19.000 -0.015 0.000 1.020 228 A HN 1.710 nan 8.150 nan 0.000 0.494 229 A N 0.699 123.482 122.820 -0.062 0.000 2.218 229 A HA 0.522 4.842 4.320 -0.001 0.000 0.209 229 A C 1.111 178.727 177.584 0.053 0.000 1.168 229 A CA 1.306 53.310 52.037 -0.055 0.000 0.804 229 A CB -0.634 18.207 19.000 -0.264 0.000 0.834 229 A HN 2.404 nan 8.150 nan 0.000 0.482 230 G N -2.621 106.197 108.800 0.031 0.000 2.333 230 G HA2 0.597 4.557 3.960 -0.001 0.000 0.288 230 G HA3 0.597 4.557 3.960 -0.001 0.000 0.288 230 G C -1.290 173.621 174.900 0.018 0.000 1.286 230 G CA 0.007 45.144 45.100 0.063 0.000 0.865 230 G HN 1.293 nan 8.290 nan 0.000 0.506 231 A N -0.776 122.072 122.820 0.047 0.000 2.486 231 A HA 0.811 5.131 4.320 -0.001 0.000 0.300 231 A C -0.948 176.623 177.584 -0.022 0.000 1.048 231 A CA -0.553 51.497 52.037 0.022 0.000 0.696 231 A CB 1.268 20.327 19.000 0.098 0.000 1.278 231 A HN 0.989 nan 8.150 nan 0.000 0.405 232 I N 1.575 122.072 120.570 -0.121 0.000 2.331 232 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 232 I C 0.810 176.911 176.117 -0.027 0.000 0.998 232 I CA -0.146 61.059 61.300 -0.158 0.000 1.267 232 I CB 2.029 39.883 38.000 -0.243 0.000 1.386 232 I HN 0.550 nan 8.210 nan 0.000 0.476 233 S N 5.030 120.723 115.700 -0.012 0.000 3.170 233 S HA 0.257 4.726 4.470 -0.001 0.000 0.257 233 S C 1.418 176.106 174.600 0.146 0.000 1.284 233 S CA -0.277 58.021 58.200 0.163 0.000 0.973 233 S CB 0.104 63.545 63.200 0.401 0.000 1.330 233 S HN 0.891 nan 8.310 nan 0.000 0.493 234 G N 2.879 111.735 108.800 0.093 0.000 2.556 234 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.220 234 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.220 234 G C 1.193 176.101 174.900 0.015 0.000 1.156 234 G CA 1.332 46.454 45.100 0.037 0.000 0.766 234 G HN 1.218 nan 8.290 nan 0.000 0.583 235 S N -2.143 113.583 115.700 0.044 0.000 2.700 235 S HA 0.545 5.015 4.470 -0.001 0.000 0.272 235 S C 1.959 176.575 174.600 0.027 0.000 1.052 235 S CA 1.020 59.248 58.200 0.046 0.000 1.317 235 S CB -0.001 63.191 63.200 -0.014 0.000 1.212 235 S HN 0.692 nan 8.310 nan 0.000 0.675 236 A N 2.906 125.739 122.820 0.022 0.000 1.948 236 A HA 0.033 4.352 4.320 -0.001 0.000 0.220 236 A C 2.033 179.491 177.584 -0.209 0.000 1.177 236 A CA 1.690 53.668 52.037 -0.099 0.000 0.636 236 A CB -0.765 18.226 19.000 -0.015 0.000 0.815 236 A HN 0.525 nan 8.150 nan 0.000 0.449 237 I N -0.240 120.304 120.570 -0.044 0.000 2.286 237 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 237 I C 2.423 178.530 176.117 -0.016 0.000 1.104 237 I CA 1.098 62.384 61.300 -0.025 0.000 1.397 237 I CB -1.154 36.914 38.000 0.114 0.000 1.072 237 I HN 0.152 nan 8.210 nan 0.000 0.417 238 V N 0.849 120.789 119.914 0.042 0.000 2.490 238 V HA -0.218 3.902 4.120 -0.001 0.000 0.250 238 V C 2.570 178.662 176.094 -0.002 0.000 1.061 238 V CA 1.345 63.674 62.300 0.048 0.000 1.064 238 V CB -0.709 31.188 31.823 0.123 0.000 0.670 238 V HN 0.310 nan 8.190 nan 0.000 0.461 239 K N 0.299 120.676 120.400 -0.039 0.000 2.002 239 K HA -0.036 4.283 4.320 -0.001 0.000 0.209 239 K C 2.036 178.592 176.600 -0.074 0.000 1.048 239 K CA 1.568 57.818 56.287 -0.062 0.000 0.930 239 K CB -0.576 31.868 32.500 -0.094 0.000 0.714 239 K HN 0.432 nan 8.250 nan 0.000 0.438 240 I N 0.835 121.337 120.570 -0.115 0.000 2.151 240 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 240 I C 2.350 178.436 176.117 -0.051 0.000 1.080 240 I CA 1.263 62.502 61.300 -0.102 0.000 1.339 240 I CB -0.413 37.503 38.000 -0.141 0.000 1.039 240 I HN 0.061 nan 8.210 nan 0.000 0.409 241 I N 0.673 121.221 120.570 -0.037 0.000 2.163 241 I HA -0.332 3.837 4.170 -0.001 0.000 0.243 241 I C 2.688 178.795 176.117 -0.015 0.000 1.085 241 I CA 1.743 63.032 61.300 -0.019 0.000 1.347 241 I CB -0.346 37.647 38.000 -0.012 0.000 1.044 241 I HN 0.289 nan 8.210 nan 0.000 0.408 242 E N 1.266 121.456 120.200 -0.016 0.000 2.031 242 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 242 E C 2.193 178.785 176.600 -0.014 0.000 0.994 242 E CA 1.383 57.777 56.400 -0.011 0.000 0.800 242 E CB 0.063 29.757 29.700 -0.010 0.000 0.752 242 E HN 0.288 nan 8.360 nan 0.000 0.447 243 K N -0.034 120.352 120.400 -0.023 0.000 2.113 243 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 243 K C 1.293 177.884 176.600 -0.016 0.000 1.047 243 K CA 1.366 57.639 56.287 -0.022 0.000 0.928 243 K CB -0.126 32.354 32.500 -0.033 0.000 0.716 243 K HN 0.266 nan 8.250 nan 0.000 0.446 244 N N 0.690 119.380 118.700 -0.016 0.000 2.214 244 N HA -0.002 4.738 4.740 -0.001 0.000 0.214 244 N C 1.257 176.763 175.510 -0.006 0.000 1.132 244 N CA -0.009 53.036 53.050 -0.009 0.000 0.856 244 N CB 0.432 38.913 38.487 -0.009 0.000 1.020 244 N HN -0.002 nan 8.380 nan 0.000 0.509 245 L N 1.921 123.140 121.223 -0.006 0.000 2.137 245 L HA -0.231 4.108 4.340 -0.001 0.000 0.213 245 L C 2.309 179.179 176.870 -0.001 0.000 1.085 245 L CA 1.443 56.282 54.840 -0.003 0.000 0.760 245 L CB -0.437 41.621 42.059 -0.002 0.000 0.893 245 L HN 0.160 nan 8.230 nan 0.000 0.434 246 A N -2.106 120.713 122.820 -0.001 0.000 1.858 246 A HA -0.094 4.225 4.320 -0.001 0.000 0.216 246 A C 1.584 179.168 177.584 0.001 0.000 1.190 246 A CA 1.459 53.496 52.037 0.000 0.000 0.617 246 A CB -0.512 18.488 19.000 -0.000 0.000 0.827 246 A HN 0.423 nan 8.150 nan 0.000 0.443 247 S N -1.117 114.583 115.700 0.000 0.000 2.596 247 S HA 0.541 5.011 4.470 -0.001 0.000 0.318 247 S C -2.179 172.422 174.600 0.002 0.000 1.097 247 S CA -1.533 56.667 58.200 0.001 0.000 1.080 247 S CB 1.620 64.821 63.200 0.002 0.000 0.991 247 S HN 0.039 nan 8.310 nan 0.000 0.471 248 P HA -0.047 nan 4.420 nan 0.000 0.214 248 P C 1.565 178.868 177.300 0.005 0.000 1.162 248 P CA 0.655 63.757 63.100 0.003 0.000 0.874 248 P CB 0.078 31.780 31.700 0.003 0.000 0.784 249 K N 0.252 120.656 120.400 0.006 0.000 2.173 249 K HA -0.252 4.067 4.320 -0.001 0.000 0.207 249 K C 2.046 178.651 176.600 0.009 0.000 1.046 249 K CA 1.867 58.159 56.287 0.008 0.000 0.929 249 K CB -0.308 32.196 32.500 0.007 0.000 0.720 249 K HN 0.043 nan 8.250 nan 0.000 0.453 250 Q N 0.068 119.873 119.800 0.007 0.000 2.398 250 Q HA 0.072 4.412 4.340 -0.001 0.000 0.204 250 Q C 1.926 177.931 176.000 0.008 0.000 0.932 250 Q CA 0.651 56.459 55.803 0.008 0.000 0.916 250 Q CB 0.016 28.758 28.738 0.006 0.000 1.024 250 Q HN 0.301 nan 8.270 nan 0.000 0.504 251 M N -0.587 119.016 119.600 0.006 0.000 2.132 251 M HA -0.113 4.367 4.480 -0.001 0.000 0.263 251 M C 1.300 177.607 176.300 0.012 0.000 1.065 251 M CA 1.355 56.657 55.300 0.004 0.000 1.122 251 M CB 0.047 32.647 32.600 0.000 0.000 1.365 251 M HN 0.367 nan 8.290 nan 0.000 0.411 252 L N -0.337 120.895 121.223 0.015 0.000 2.044 252 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 252 L C 2.789 179.678 176.870 0.031 0.000 1.075 252 L CA 1.060 55.914 54.840 0.023 0.000 0.747 252 L CB -1.224 40.846 42.059 0.018 0.000 0.903 252 L HN 0.323 nan 8.230 nan 0.000 0.435 253 A N 0.283 123.119 122.820 0.026 0.000 1.873 253 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 253 A C 2.222 179.831 177.584 0.042 0.000 1.193 253 A CA 2.168 54.223 52.037 0.030 0.000 0.629 253 A CB -0.641 18.372 19.000 0.022 0.000 0.826 253 A HN 0.437 nan 8.150 nan 0.000 0.447 254 E N -0.557 119.667 120.200 0.039 0.000 2.153 254 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 254 E C 1.940 178.596 176.600 0.092 0.000 0.988 254 E CA 0.898 57.328 56.400 0.050 0.000 0.811 254 E CB -0.179 29.532 29.700 0.018 0.000 0.746 254 E HN 0.640 nan 8.360 nan 0.000 0.466 255 L N -0.178 121.094 121.223 0.082 0.000 2.005 255 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 255 L C 2.661 179.623 176.870 0.154 0.000 1.072 255 L CA 1.090 56.005 54.840 0.125 0.000 0.744 255 L CB -0.275 41.831 42.059 0.077 0.000 0.895 255 L HN 0.072 nan 8.230 nan 0.000 0.433 256 R N 0.009 120.566 120.500 0.095 0.000 2.097 256 R HA -0.180 4.159 4.340 -0.001 0.000 0.236 256 R C 2.436 178.780 176.300 0.073 0.000 1.135 256 R CA 2.273 58.416 56.100 0.073 0.000 0.934 256 R CB -0.642 29.685 30.300 0.046 0.000 0.846 256 R HN 0.166 nan 8.270 nan 0.000 0.431 257 S N -0.173 115.573 115.700 0.077 0.000 2.351 257 S HA -0.172 4.298 4.470 -0.001 0.000 0.220 257 S C 1.584 176.227 174.600 0.071 0.000 1.035 257 S CA 1.453 59.690 58.200 0.062 0.000 1.031 257 S CB -0.600 62.639 63.200 0.067 0.000 0.928 257 S HN 0.430 nan 8.310 nan 0.000 0.433 258 F N 2.552 122.499 119.950 -0.005 0.000 2.065 258 F HA -0.200 4.326 4.527 -0.000 0.000 0.298 258 F C 2.132 177.908 175.800 -0.039 0.000 1.112 258 F CA 1.441 59.433 58.000 -0.013 0.000 1.212 258 F CB -0.697 38.315 39.000 0.019 0.000 0.975 258 F HN -0.012 nan 8.300 nan 0.000 0.476 259 V N -0.725 119.191 119.914 0.003 0.000 2.295 259 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 259 V C 2.589 178.570 176.094 -0.188 0.000 1.049 259 V CA 2.049 64.317 62.300 -0.053 0.000 1.024 259 V CB -1.154 30.785 31.823 0.194 0.000 0.648 259 V HN 0.395 nan 8.190 nan 0.000 0.447 260 S N -0.437 115.202 115.700 -0.101 0.000 2.383 260 S HA -0.216 4.254 4.470 -0.001 0.000 0.229 260 S C 2.155 176.648 174.600 -0.179 0.000 1.030 260 S CA 1.556 59.695 58.200 -0.101 0.000 1.002 260 S CB -0.411 62.760 63.200 -0.049 0.000 0.829 260 S HN 0.660 nan 8.310 nan 0.000 0.467 261 A N 1.919 124.597 122.820 -0.237 0.000 1.841 261 A HA -0.076 4.243 4.320 -0.001 0.000 0.214 261 A C 2.147 179.486 177.584 -0.408 0.000 1.195 261 A CA 1.608 53.480 52.037 -0.275 0.000 0.611 261 A CB -0.640 18.207 19.000 -0.256 0.000 0.835 261 A HN 0.429 nan 8.150 nan 0.000 0.443 262 M N -0.647 118.535 119.600 -0.696 0.000 2.144 262 M HA -0.152 4.328 4.480 -0.001 0.000 0.260 262 M C 1.997 177.842 176.300 -0.759 0.000 1.067 262 M CA 1.881 56.599 55.300 -0.970 0.000 1.095 262 M CB -1.181 30.292 32.600 -1.879 0.000 1.365 262 M HN 0.348 nan 8.290 nan 0.000 0.406 263 K N 0.813 120.877 120.400 -0.559 0.000 2.025 263 K HA 0.081 4.401 4.320 -0.001 0.000 0.207 263 K C 2.004 178.505 176.600 -0.166 0.000 1.049 263 K CA 1.701 57.839 56.287 -0.249 0.000 0.933 263 K CB -0.767 31.671 32.500 -0.103 0.000 0.714 263 K HN 0.229 nan 8.250 nan 0.000 0.438 264 A N 0.528 123.247 122.820 -0.168 0.000 1.940 264 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 264 A C 2.181 179.699 177.584 -0.109 0.000 1.176 264 A CA 2.136 54.104 52.037 -0.114 0.000 0.631 264 A CB -0.908 18.028 19.000 -0.107 0.000 0.814 264 A HN 0.369 nan 8.150 nan 0.000 0.446 265 A N -0.094 122.634 122.820 -0.153 0.000 2.235 265 A HA 0.194 4.514 4.320 -0.001 0.000 0.208 265 A C 2.109 179.634 177.584 -0.098 0.000 1.172 265 A CA 1.447 53.408 52.037 -0.128 0.000 0.786 265 A CB -0.595 18.306 19.000 -0.165 0.000 0.804 265 A HN 0.875 nan 8.150 nan 0.000 0.479 266 S N -0.593 115.055 115.700 -0.088 0.000 2.483 266 S HA 0.139 4.608 4.470 -0.001 0.000 0.221 266 S C 1.143 175.734 174.600 -0.014 0.000 1.030 266 S CA -0.501 57.677 58.200 -0.036 0.000 0.925 266 S CB -0.045 63.151 63.200 -0.006 0.000 0.795 266 S HN 0.566 nan 8.310 nan 0.000 0.511 267 R N 0.000 120.486 120.500 -0.023 0.000 2.786 267 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 267 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 267 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535