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 2a6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFTNATFSQ VLDDLSARFI LNLPAEEQSS VERLCFQIEQ AHWFYEDFIR DATA SEQUENCE AQNDQLPSLG LRVFSAKLFA HCPLLWKWXX XHEEAFDDFL RYKTRIPVRG DATA SEQUENCE AIMLDMSMQQ CVLVKGWKAS SGWGFPKGKI DKDESDVDCA IREVYEETGF DATA SEQUENCE DCSSRINPNE FIDMTIRGQN VRLYIIPGIS LDTRFXXXXX XEISKIEWHN DATA SEQUENCE LMDLPTFKXX XXXXMKNKFY MVIPFLAPLK KWIKKRNIAN NTTKE 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 0.000 176.454 176.300 0.256 0.000 1.140 1 M CA 0.000 55.463 55.300 0.271 0.000 0.988 1 M CB 0.000 32.713 32.600 0.188 0.000 1.302 2 S N 0.158 115.987 115.700 0.215 0.000 3.665 2 S HA -0.239 4.237 4.470 0.010 0.000 0.601 2 S C -0.196 174.604 174.600 0.333 0.000 2.488 2 S CA 2.365 60.697 58.200 0.221 0.000 4.101 2 S CB -0.559 62.743 63.200 0.170 0.000 0.503 2 S HN 0.658 nan 8.310 nan 0.000 0.989 3 F N -0.195 119.788 119.950 0.055 0.000 1.964 3 F HA 0.462 4.995 4.527 0.010 0.000 0.217 3 F C 0.494 176.300 175.800 0.010 0.000 1.267 3 F CA 0.741 58.748 58.000 0.012 0.000 1.271 3 F CB 0.640 39.635 39.000 -0.008 0.000 1.937 3 F HN 0.489 nan 8.300 nan 0.000 0.147 4 T N 1.173 115.844 114.554 0.195 0.000 3.313 4 T HA 0.286 4.642 4.350 0.010 0.000 0.333 4 T C -0.997 173.766 174.700 0.105 0.000 0.904 4 T CA -0.296 61.854 62.100 0.084 0.000 1.079 4 T CB -0.079 68.785 68.868 -0.007 0.000 1.017 4 T HN 0.269 nan 8.240 nan 0.000 0.471 5 N N 1.817 120.575 118.700 0.096 0.000 2.387 5 N HA 0.311 5.057 4.740 0.010 0.000 0.259 5 N C -0.137 175.423 175.510 0.082 0.000 1.369 5 N CA -0.228 52.872 53.050 0.083 0.000 0.867 5 N CB 1.435 39.969 38.487 0.078 0.000 1.341 5 N HN 0.656 nan 8.380 nan 0.000 0.495 6 A N 0.373 123.247 122.820 0.089 0.000 2.328 6 A HA 0.504 4.830 4.320 0.010 0.000 0.284 6 A C 0.255 177.908 177.584 0.116 0.000 1.160 6 A CA 0.014 52.109 52.037 0.097 0.000 0.818 6 A CB 0.184 19.245 19.000 0.101 0.000 1.087 6 A HN 0.106 nan 8.150 nan 0.000 0.504 7 T N 3.117 117.740 114.554 0.116 0.000 3.016 7 T HA 0.288 4.644 4.350 0.010 0.000 0.335 7 T C 0.730 175.550 174.700 0.200 0.000 1.176 7 T CA -0.214 61.973 62.100 0.145 0.000 0.987 7 T CB -0.416 68.518 68.868 0.111 0.000 1.073 7 T HN 0.680 nan 8.240 nan 0.000 0.547 8 F N 2.824 122.813 119.950 0.064 0.000 1.951 8 F HA -0.443 4.090 4.527 0.010 0.000 0.215 8 F C 2.348 178.151 175.800 0.006 0.000 1.125 8 F CA 2.632 60.664 58.000 0.054 0.000 1.846 8 F CB -1.294 37.736 39.000 0.051 0.000 0.677 8 F HN 0.509 nan 8.300 nan 0.000 0.358 9 S N -0.936 114.769 115.700 0.008 0.000 2.374 9 S HA -0.321 4.155 4.470 0.010 0.000 0.227 9 S C 1.845 176.406 174.600 -0.066 0.000 1.037 9 S CA 1.734 59.908 58.200 -0.043 0.000 1.024 9 S CB -0.389 62.902 63.200 0.152 0.000 0.861 9 S HN 0.685 nan 8.310 nan 0.000 0.456 10 Q N -0.260 119.540 119.800 -0.000 0.000 2.135 10 Q HA -0.102 4.244 4.340 0.010 0.000 0.204 10 Q C 2.133 178.120 176.000 -0.022 0.000 0.981 10 Q CA 1.581 57.394 55.803 0.018 0.000 0.856 10 Q CB -0.096 28.675 28.738 0.055 0.000 0.902 10 Q HN 0.413 nan 8.270 nan 0.000 0.425 11 V N 0.504 120.377 119.914 -0.069 0.000 2.379 11 V HA -0.241 3.885 4.120 0.010 0.000 0.245 11 V C 2.108 178.107 176.094 -0.158 0.000 1.044 11 V CA 1.336 63.612 62.300 -0.039 0.000 1.036 11 V CB -0.377 31.471 31.823 0.042 0.000 0.664 11 V HN 0.356 nan 8.190 nan 0.000 0.453 12 L N -0.113 120.829 121.223 -0.467 0.000 2.079 12 L HA -0.204 4.142 4.340 0.010 0.000 0.210 12 L C 2.259 178.928 176.870 -0.334 0.000 1.081 12 L CA 1.522 55.985 54.840 -0.628 0.000 0.752 12 L CB -0.666 40.603 42.059 -1.316 0.000 0.896 12 L HN 0.337 nan 8.230 nan 0.000 0.433 13 D N -0.568 119.724 120.400 -0.180 0.000 2.183 13 D HA -0.185 4.461 4.640 0.010 0.000 0.203 13 D C 1.750 178.070 176.300 0.033 0.000 0.969 13 D CA 1.214 55.224 54.000 0.016 0.000 0.842 13 D CB -0.065 40.780 40.800 0.076 0.000 0.957 13 D HN 0.367 nan 8.370 nan 0.000 0.484 14 D N -0.195 120.230 120.400 0.042 0.000 2.123 14 D HA -0.034 4.612 4.640 0.010 0.000 0.200 14 D C 2.098 178.491 176.300 0.154 0.000 0.976 14 D CA 0.535 54.594 54.000 0.099 0.000 0.831 14 D CB 0.058 40.938 40.800 0.134 0.000 0.974 14 D HN 0.062 nan 8.370 nan 0.000 0.469 15 L N -0.058 121.272 121.223 0.178 0.000 2.141 15 L HA -0.079 4.267 4.340 0.010 0.000 0.209 15 L C 2.496 179.511 176.870 0.242 0.000 1.094 15 L CA 0.936 55.962 54.840 0.310 0.000 0.763 15 L CB -0.529 41.680 42.059 0.250 0.000 0.908 15 L HN 0.138 nan 8.230 nan 0.000 0.437 16 S N 0.066 115.826 115.700 0.100 0.000 2.382 16 S HA -0.151 4.325 4.470 0.010 0.000 0.228 16 S C 2.034 176.684 174.600 0.084 0.000 1.027 16 S CA 1.266 59.512 58.200 0.075 0.000 0.991 16 S CB 0.040 63.263 63.200 0.038 0.000 0.823 16 S HN 0.423 nan 8.310 nan 0.000 0.469 17 A N 1.369 124.233 122.820 0.073 0.000 1.975 17 A HA 0.203 4.529 4.320 0.010 0.000 0.215 17 A C 2.235 179.821 177.584 0.002 0.000 1.170 17 A CA 0.426 52.485 52.037 0.038 0.000 0.656 17 A CB -0.291 18.726 19.000 0.029 0.000 0.821 17 A HN 0.419 nan 8.150 nan 0.000 0.449 18 R N -1.429 119.069 120.500 -0.003 0.000 2.127 18 R HA 0.147 4.493 4.340 0.010 0.000 0.217 18 R C 1.275 177.362 176.300 -0.354 0.000 1.074 18 R CA 1.033 57.009 56.100 -0.206 0.000 0.991 18 R CB -0.744 29.369 30.300 -0.311 0.000 0.895 18 R HN 0.611 nan 8.270 nan 0.000 0.450 19 F N -0.604 119.331 119.950 -0.025 0.000 2.500 19 F HA 0.149 4.682 4.527 0.010 0.000 0.285 19 F C 1.962 177.763 175.800 0.002 0.000 1.088 19 F CA 0.197 58.185 58.000 -0.020 0.000 1.432 19 F CB 0.129 39.131 39.000 0.003 0.000 1.131 19 F HN -0.203 nan 8.300 nan 0.000 0.582 20 I N -0.212 120.462 120.570 0.173 0.000 2.726 20 I HA -0.040 4.136 4.170 0.010 0.000 0.243 20 I C 2.192 178.340 176.117 0.051 0.000 1.082 20 I CA 0.976 62.335 61.300 0.099 0.000 1.447 20 I CB -1.376 36.667 38.000 0.072 0.000 1.250 20 I HN 0.052 nan 8.210 nan 0.000 0.453 21 L N 1.097 122.343 121.223 0.039 0.000 2.191 21 L HA -0.194 4.152 4.340 0.010 0.000 0.212 21 L C 2.215 179.087 176.870 0.004 0.000 1.103 21 L CA 1.191 56.044 54.840 0.021 0.000 0.769 21 L CB -0.772 41.297 42.059 0.018 0.000 0.908 21 L HN 0.348 nan 8.230 nan 0.000 0.438 22 N N 0.579 119.273 118.700 -0.011 0.000 2.244 22 N HA -0.094 4.652 4.740 0.010 0.000 0.183 22 N C 0.743 176.239 175.510 -0.024 0.000 1.016 22 N CA 0.429 53.457 53.050 -0.037 0.000 0.866 22 N CB -0.169 38.264 38.487 -0.091 0.000 0.980 22 N HN 0.128 nan 8.380 nan 0.000 0.430 23 L N 1.267 122.488 121.223 -0.003 0.000 2.554 23 L HA -0.007 4.339 4.340 0.010 0.000 0.293 23 L C -1.753 175.111 176.870 -0.010 0.000 1.252 23 L CA -1.104 53.738 54.840 0.003 0.000 0.862 23 L CB -0.180 41.887 42.059 0.014 0.000 1.113 23 L HN 0.155 nan 8.230 nan 0.000 0.510 24 P HA -0.078 nan 4.420 nan 0.000 0.264 24 P C -0.060 177.223 177.300 -0.029 0.000 1.183 24 P CA 0.231 63.318 63.100 -0.021 0.000 0.763 24 P CB 0.752 32.438 31.700 -0.022 0.000 0.807 25 A N 4.353 127.157 122.820 -0.027 0.000 1.972 25 A HA -0.188 4.138 4.320 0.010 0.000 0.219 25 A C 1.832 179.386 177.584 -0.050 0.000 1.169 25 A CA 1.468 53.487 52.037 -0.029 0.000 0.635 25 A CB -0.832 18.158 19.000 -0.016 0.000 0.810 25 A HN 0.651 nan 8.150 nan 0.000 0.446 26 E N 0.784 120.953 120.200 -0.052 0.000 2.347 26 E HA -0.164 4.192 4.350 0.010 0.000 0.196 26 E C 0.917 177.456 176.600 -0.102 0.000 1.008 26 E CA 1.385 57.742 56.400 -0.070 0.000 0.852 26 E CB -0.396 29.272 29.700 -0.053 0.000 0.783 26 E HN 0.745 nan 8.360 nan 0.000 0.505 27 E N 0.270 120.415 120.200 -0.092 0.000 2.474 27 E HA 0.076 4.432 4.350 0.010 0.000 0.195 27 E C 1.518 178.033 176.600 -0.141 0.000 1.039 27 E CA -0.162 56.174 56.400 -0.106 0.000 0.881 27 E CB 0.231 29.896 29.700 -0.058 0.000 0.970 27 E HN 0.279 nan 8.360 nan 0.000 0.486 28 Q N 0.138 119.847 119.800 -0.151 0.000 2.488 28 Q HA -0.046 4.300 4.340 0.010 0.000 0.211 28 Q C 1.336 177.122 176.000 -0.357 0.000 0.967 28 Q CA 1.085 56.797 55.803 -0.152 0.000 0.926 28 Q CB 0.316 29.013 28.738 -0.069 0.000 0.992 28 Q HN 0.148 nan 8.270 nan 0.000 0.506 29 S N -2.153 113.175 115.700 -0.619 0.000 2.701 29 S HA 0.159 4.635 4.470 0.010 0.000 0.242 29 S C 0.282 174.374 174.600 -0.847 0.000 1.025 29 S CA -0.614 56.752 58.200 -1.390 0.000 1.016 29 S CB 0.947 63.070 63.200 -1.796 0.000 0.977 29 S HN 0.045 nan 8.310 nan 0.000 0.546 30 S N 1.248 116.695 115.700 -0.420 0.000 2.499 30 S HA 0.373 4.849 4.470 0.010 0.000 0.275 30 S C 1.254 175.777 174.600 -0.129 0.000 1.257 30 S CA -0.585 57.478 58.200 -0.228 0.000 1.050 30 S CB 0.711 63.824 63.200 -0.145 0.000 0.937 30 S HN 0.224 nan 8.310 nan 0.000 0.490 31 V N 5.404 125.277 119.914 -0.069 0.000 2.358 31 V HA -0.088 4.038 4.120 0.010 0.000 0.246 31 V C 2.224 178.308 176.094 -0.017 0.000 1.047 31 V CA 1.898 64.199 62.300 0.002 0.000 1.035 31 V CB -0.938 30.900 31.823 0.026 0.000 0.658 31 V HN 0.829 nan 8.190 nan 0.000 0.452 32 E N -0.222 119.961 120.200 -0.029 0.000 2.106 32 E HA -0.138 4.218 4.350 0.010 0.000 0.192 32 E C 2.485 179.088 176.600 0.004 0.000 0.984 32 E CA 0.785 57.170 56.400 -0.025 0.000 0.806 32 E CB -0.147 29.541 29.700 -0.019 0.000 0.750 32 E HN 0.304 nan 8.360 nan 0.000 0.458 33 R N 0.193 120.697 120.500 0.007 0.000 2.093 33 R HA 0.045 4.391 4.340 0.010 0.000 0.224 33 R C 2.333 178.705 176.300 0.119 0.000 1.101 33 R CA 0.633 56.778 56.100 0.075 0.000 0.979 33 R CB -0.444 29.869 30.300 0.022 0.000 0.877 33 R HN 0.252 nan 8.270 nan 0.000 0.441 34 L N -0.299 120.952 121.223 0.047 0.000 2.046 34 L HA -0.237 4.109 4.340 0.010 0.000 0.208 34 L C 2.636 179.544 176.870 0.064 0.000 1.077 34 L CA 1.207 56.084 54.840 0.062 0.000 0.747 34 L CB -0.524 41.562 42.059 0.045 0.000 0.896 34 L HN 0.162 nan 8.230 nan 0.000 0.432 35 C N -0.846 118.419 119.300 -0.057 0.000 2.429 35 C HA -0.191 4.275 4.460 0.010 0.000 0.277 35 C C 2.710 177.586 174.990 -0.190 0.000 1.262 35 C CA 0.323 59.076 59.018 -0.442 0.000 1.733 35 C CB -0.869 26.192 27.740 -1.131 0.000 2.010 35 C HN 0.548 nan 8.230 nan 0.000 0.483 36 F N 1.677 121.565 119.950 -0.102 0.000 2.171 36 F HA -0.171 4.362 4.527 0.010 0.000 0.300 36 F C 2.459 178.323 175.800 0.107 0.000 1.090 36 F CA 1.673 59.708 58.000 0.057 0.000 1.293 36 F CB -0.410 38.626 39.000 0.061 0.000 1.013 36 F HN 0.190 nan 8.300 nan 0.000 0.486 37 Q N 0.337 120.172 119.800 0.057 0.000 2.172 37 Q HA -0.057 4.289 4.340 0.010 0.000 0.200 37 Q C 2.473 178.461 176.000 -0.020 0.000 0.964 37 Q CA 1.501 57.324 55.803 0.034 0.000 0.855 37 Q CB -0.425 28.424 28.738 0.185 0.000 0.918 37 Q HN 0.523 nan 8.270 nan 0.000 0.444 38 I N 0.915 121.526 120.570 0.068 0.000 2.394 38 I HA -0.233 3.943 4.170 0.010 0.000 0.251 38 I C 2.437 178.619 176.117 0.108 0.000 1.136 38 I CA 1.287 62.700 61.300 0.188 0.000 1.425 38 I CB -0.112 38.101 38.000 0.356 0.000 1.079 38 I HN 0.272 nan 8.210 nan 0.000 0.425 39 E N 0.346 120.566 120.200 0.032 0.000 2.250 39 E HA -0.153 4.203 4.350 0.010 0.000 0.192 39 E C 2.004 178.436 176.600 -0.281 0.000 0.986 39 E CA 0.346 56.692 56.400 -0.090 0.000 0.849 39 E CB 0.103 29.929 29.700 0.210 0.000 0.797 39 E HN 0.389 nan 8.360 nan 0.000 0.482 40 Q N 0.389 120.029 119.800 -0.265 0.000 2.119 40 Q HA -0.048 4.298 4.340 0.010 0.000 0.201 40 Q C 2.087 177.793 176.000 -0.489 0.000 0.972 40 Q CA 1.469 57.122 55.803 -0.250 0.000 0.847 40 Q CB -0.113 28.419 28.738 -0.343 0.000 0.903 40 Q HN 0.415 nan 8.270 nan 0.000 0.433 41 A N -0.046 122.303 122.820 -0.786 0.000 2.067 41 A HA -0.160 4.166 4.320 0.010 0.000 0.217 41 A C 1.807 179.242 177.584 -0.248 0.000 1.156 41 A CA 1.431 52.948 52.037 -0.866 0.000 0.683 41 A CB -0.456 18.187 19.000 -0.594 0.000 0.808 41 A HN 0.349 nan 8.150 nan 0.000 0.455 42 H N -1.827 116.845 119.070 -0.664 0.000 2.403 42 H HA -0.063 4.499 4.556 0.010 0.000 0.298 42 H C 1.721 176.744 175.328 -0.508 0.000 1.059 42 H CA 1.396 56.736 56.048 -1.179 0.000 1.363 42 H CB -0.384 28.556 29.762 -1.370 0.000 1.410 42 H HN 0.649 nan 8.280 nan 0.000 0.528 43 W N -0.607 120.504 121.300 -0.315 0.000 2.379 43 W HA -0.148 4.518 4.660 0.010 0.000 0.307 43 W C 2.168 178.659 176.519 -0.047 0.000 1.200 43 W CA 0.556 57.767 57.345 -0.223 0.000 1.297 43 W CB -0.646 28.739 29.460 -0.125 0.000 1.140 43 W HN 0.121 nan 8.180 nan 0.000 0.507 44 F N -0.049 119.955 119.950 0.090 0.000 2.202 44 F HA -0.298 4.235 4.527 0.010 0.000 0.301 44 F C 2.293 178.217 175.800 0.206 0.000 1.082 44 F CA 1.588 59.663 58.000 0.125 0.000 1.313 44 F CB -1.039 38.030 39.000 0.115 0.000 1.024 44 F HN 0.001 nan 8.300 nan 0.000 0.495 45 Y N 0.709 121.022 120.300 0.021 0.000 2.243 45 Y HA -0.066 4.490 4.550 0.010 0.000 0.293 45 Y C 2.255 178.144 175.900 -0.019 0.000 1.124 45 Y CA 1.752 59.854 58.100 0.004 0.000 1.159 45 Y CB -0.334 38.217 38.460 0.151 0.000 1.008 45 Y HN -0.019 nan 8.280 nan 0.000 0.527 46 E N 0.108 120.255 120.200 -0.088 0.000 2.112 46 E HA -0.127 4.229 4.350 0.010 0.000 0.190 46 E C 1.487 178.028 176.600 -0.098 0.000 0.979 46 E CA 1.273 57.584 56.400 -0.148 0.000 0.814 46 E CB -0.116 29.523 29.700 -0.101 0.000 0.762 46 E HN 0.627 nan 8.360 nan 0.000 0.460 47 D N -0.764 119.635 120.400 -0.002 0.000 2.216 47 D HA -0.024 4.622 4.640 0.010 0.000 0.208 47 D C 1.599 177.901 176.300 0.004 0.000 0.960 47 D CA 0.525 54.537 54.000 0.020 0.000 0.861 47 D CB -0.009 40.841 40.800 0.083 0.000 0.985 47 D HN 0.132 nan 8.370 nan 0.000 0.493 48 F N 0.293 120.106 119.950 -0.229 0.000 2.532 48 F HA 0.234 4.767 4.527 0.010 0.000 0.278 48 F C 2.015 177.571 175.800 -0.406 0.000 0.975 48 F CA 0.016 57.830 58.000 -0.309 0.000 1.292 48 F CB 0.065 38.834 39.000 -0.385 0.000 1.112 48 F HN -0.301 nan 8.300 nan 0.000 0.703 49 I N 0.937 121.386 120.570 -0.201 0.000 2.202 49 I HA -0.214 3.962 4.170 0.010 0.000 0.242 49 I C 2.259 178.174 176.117 -0.338 0.000 1.091 49 I CA 1.144 62.297 61.300 -0.246 0.000 1.368 49 I CB -0.411 37.528 38.000 -0.101 0.000 1.058 49 I HN 0.084 nan 8.210 nan 0.000 0.410 50 R N 0.721 120.976 120.500 -0.408 0.000 2.193 50 R HA -0.111 4.235 4.340 0.010 0.000 0.229 50 R C 2.289 178.426 176.300 -0.271 0.000 1.110 50 R CA 1.188 57.072 56.100 -0.360 0.000 0.988 50 R CB -0.366 29.676 30.300 -0.430 0.000 0.871 50 R HN 0.386 nan 8.270 nan 0.000 0.458 51 A N 1.319 123.954 122.820 -0.308 0.000 1.855 51 A HA -0.181 4.145 4.320 0.010 0.000 0.215 51 A C 1.991 179.375 177.584 -0.333 0.000 1.191 51 A CA 0.996 52.860 52.037 -0.288 0.000 0.613 51 A CB -0.343 18.469 19.000 -0.314 0.000 0.829 51 A HN 0.290 nan 8.150 nan 0.000 0.442 52 Q N -0.594 118.884 119.800 -0.537 0.000 2.364 52 Q HA -0.094 4.252 4.340 0.010 0.000 0.209 52 Q C 1.228 177.049 176.000 -0.297 0.000 0.977 52 Q CA 1.081 56.489 55.803 -0.658 0.000 0.885 52 Q CB -0.126 27.939 28.738 -1.121 0.000 0.941 52 Q HN 0.793 nan 8.270 nan 0.000 0.464 53 N N -1.288 117.283 118.700 -0.215 0.000 3.121 53 N HA 0.075 4.821 4.740 0.010 0.000 0.324 53 N C -0.010 175.446 175.510 -0.089 0.000 1.372 53 N CA 0.408 53.399 53.050 -0.099 0.000 0.671 53 N CB 0.891 39.339 38.487 -0.064 0.000 1.310 53 N HN 0.008 nan 8.380 nan 0.000 0.494 54 D N -2.616 117.742 120.400 -0.069 0.000 1.707 54 D HA -0.110 4.536 4.640 0.010 0.000 0.835 54 D C -0.239 176.035 176.300 -0.042 0.000 0.337 54 D CA -0.028 53.936 54.000 -0.061 0.000 1.351 54 D CB -0.662 40.113 40.800 -0.042 0.000 0.996 54 D HN 0.244 nan 8.370 nan 0.000 0.370 55 Q N 0.917 120.705 119.800 -0.021 0.000 2.373 55 Q HA 0.265 4.611 4.340 0.010 0.000 0.206 55 Q C 0.301 176.299 176.000 -0.003 0.000 0.942 55 Q CA 0.310 56.106 55.803 -0.012 0.000 0.953 55 Q CB 0.595 29.332 28.738 -0.001 0.000 1.022 55 Q HN 0.506 nan 8.270 nan 0.000 0.502 56 L N 3.203 124.434 121.223 0.013 0.000 2.371 56 L HA 0.242 4.588 4.340 0.010 0.000 0.272 56 L C -1.999 174.893 176.870 0.037 0.000 1.124 56 L CA -1.862 53.021 54.840 0.072 0.000 0.816 56 L CB 0.285 42.447 42.059 0.173 0.000 1.129 56 L HN -0.117 nan 8.230 nan 0.000 0.448 57 P HA 0.114 nan 4.420 nan 0.000 0.281 57 P C -0.740 176.686 177.300 0.211 0.000 1.252 57 P CA -0.531 62.593 63.100 0.040 0.000 0.778 57 P CB 1.138 32.798 31.700 -0.066 0.000 0.895 58 S N 2.956 118.738 115.700 0.137 0.000 2.564 58 S HA 0.279 4.755 4.470 0.010 0.000 0.278 58 S C 0.971 175.701 174.600 0.216 0.000 1.333 58 S CA -0.509 57.816 58.200 0.209 0.000 1.048 58 S CB 0.497 63.747 63.200 0.084 0.000 0.900 58 S HN 0.405 nan 8.310 nan 0.000 0.505 59 L N 1.560 122.966 121.223 0.304 0.000 2.730 59 L HA 0.419 4.765 4.340 0.010 0.000 0.236 59 L C 1.221 178.184 176.870 0.156 0.000 1.061 59 L CA 0.259 55.227 54.840 0.214 0.000 0.898 59 L CB -0.842 41.365 42.059 0.247 0.000 1.270 59 L HN 1.084 nan 8.230 nan 0.000 0.500 60 G N 0.885 109.838 108.800 0.255 0.000 2.825 60 G HA2 -0.271 3.695 3.960 0.010 0.000 0.684 60 G HA3 -0.271 3.695 3.960 0.010 0.000 0.684 60 G C 0.106 174.867 174.900 -0.233 0.000 1.528 60 G CA -0.105 45.085 45.100 0.151 0.000 0.963 60 G HN 0.044 nan 8.290 nan 0.000 0.577 61 L N 1.306 122.320 121.223 -0.348 0.000 2.127 61 L HA -0.036 4.310 4.340 0.010 0.000 0.211 61 L C 2.995 179.742 176.870 -0.204 0.000 1.089 61 L CA 2.894 57.419 54.840 -0.526 0.000 0.757 61 L CB -0.635 41.210 42.059 -0.358 0.000 0.899 61 L HN 0.779 nan 8.230 nan 0.000 0.434 62 R N -1.644 118.778 120.500 -0.129 0.000 2.122 62 R HA -0.191 4.155 4.340 0.010 0.000 0.236 62 R C 2.014 178.306 176.300 -0.012 0.000 1.129 62 R CA 1.972 58.035 56.100 -0.061 0.000 0.925 62 R CB -1.442 28.829 30.300 -0.050 0.000 0.850 62 R HN 0.231 nan 8.270 nan 0.000 0.431 63 V N 0.798 120.713 119.914 0.003 0.000 2.346 63 V HA -0.168 3.958 4.120 0.010 0.000 0.244 63 V C 2.113 178.243 176.094 0.059 0.000 1.037 63 V CA 1.622 63.943 62.300 0.034 0.000 1.029 63 V CB -0.653 31.198 31.823 0.047 0.000 0.663 63 V HN 0.273 nan 8.190 nan 0.000 0.454 64 F N 1.167 121.047 119.950 -0.117 0.000 2.154 64 F HA -0.277 4.256 4.527 0.010 0.000 0.301 64 F C 2.683 178.435 175.800 -0.079 0.000 1.087 64 F CA 2.009 59.920 58.000 -0.149 0.000 1.274 64 F CB -0.297 38.503 39.000 -0.334 0.000 1.009 64 F HN 0.150 nan 8.300 nan 0.000 0.485 65 S N 0.117 115.906 115.700 0.148 0.000 2.368 65 S HA -0.134 4.342 4.470 0.010 0.000 0.224 65 S C 2.263 176.923 174.600 0.100 0.000 1.029 65 S CA 1.114 59.434 58.200 0.201 0.000 0.988 65 S CB -0.784 62.608 63.200 0.321 0.000 0.838 65 S HN 0.548 nan 8.310 nan 0.000 0.462 66 A N 1.143 123.967 122.820 0.008 0.000 1.898 66 A HA -0.027 4.299 4.320 0.010 0.000 0.216 66 A C 2.154 179.764 177.584 0.043 0.000 1.181 66 A CA 1.606 53.640 52.037 -0.005 0.000 0.620 66 A CB -0.581 18.414 19.000 -0.008 0.000 0.819 66 A HN 0.605 nan 8.150 nan 0.000 0.442 67 K N -0.562 119.823 120.400 -0.025 0.000 2.147 67 K HA 0.041 4.367 4.320 0.010 0.000 0.205 67 K C 1.872 178.407 176.600 -0.108 0.000 1.049 67 K CA 0.830 57.090 56.287 -0.045 0.000 0.936 67 K CB -0.206 32.260 32.500 -0.056 0.000 0.722 67 K HN 0.435 nan 8.250 nan 0.000 0.446 68 L N -0.321 120.777 121.223 -0.209 0.000 2.007 68 L HA -0.143 4.203 4.340 0.010 0.000 0.205 68 L C 1.991 178.903 176.870 0.071 0.000 1.073 68 L CA 1.329 56.056 54.840 -0.187 0.000 0.744 68 L CB -0.324 41.555 42.059 -0.301 0.000 0.898 68 L HN 0.124 nan 8.230 nan 0.000 0.435 69 F N 0.764 120.693 119.950 -0.036 0.000 2.085 69 F HA -0.244 4.289 4.527 0.010 0.000 0.299 69 F C 1.851 177.648 175.800 -0.004 0.000 1.096 69 F CA 1.269 59.303 58.000 0.056 0.000 1.227 69 F CB -0.673 38.420 39.000 0.156 0.000 0.983 69 F HN 0.065 nan 8.300 nan 0.000 0.482 70 A N -1.404 121.489 122.820 0.122 0.000 3.015 70 A HA 0.348 4.674 4.320 0.010 0.000 0.293 70 A C 0.348 177.926 177.584 -0.009 0.000 1.572 70 A CA 0.173 52.175 52.037 -0.058 0.000 1.274 70 A CB -0.717 18.229 19.000 -0.091 0.000 1.156 70 A HN 0.651 nan 8.150 nan 0.000 0.562 71 H N -1.080 117.923 119.070 -0.110 0.000 1.800 71 H HA -0.077 4.485 4.556 0.010 0.000 0.116 71 H C -0.727 174.546 175.328 -0.092 0.000 0.949 71 H CA 0.417 56.400 56.048 -0.110 0.000 0.416 71 H CB -0.283 29.394 29.762 -0.143 0.000 0.318 71 H HN 0.619 nan 8.280 nan 0.000 0.211 72 C N 3.860 123.169 119.300 0.014 0.000 2.654 72 C HA 0.342 4.808 4.460 0.010 0.000 0.315 72 C C -1.547 173.418 174.990 -0.042 0.000 1.054 72 C CA -1.428 57.578 59.018 -0.021 0.000 1.419 72 C CB 0.457 28.174 27.740 -0.039 0.000 1.889 72 C HN 0.168 nan 8.230 nan 0.000 0.447 73 P HA -0.110 nan 4.420 nan 0.000 0.217 73 P C 1.646 178.963 177.300 0.028 0.000 1.150 73 P CA 0.807 63.916 63.100 0.014 0.000 0.832 73 P CB 0.119 31.815 31.700 -0.007 0.000 0.787 74 L N -0.684 120.546 121.223 0.011 0.000 1.990 74 L HA -0.171 4.175 4.340 0.010 0.000 0.213 74 L C 2.218 179.094 176.870 0.009 0.000 1.072 74 L CA 1.840 56.712 54.840 0.053 0.000 0.755 74 L CB -1.659 40.451 42.059 0.086 0.000 0.889 74 L HN -0.112 nan 8.230 nan 0.000 0.432 75 L N -1.198 119.941 121.223 -0.140 0.000 2.083 75 L HA -0.235 4.111 4.340 0.010 0.000 0.209 75 L C 2.227 178.653 176.870 -0.739 0.000 1.083 75 L CA 1.694 56.257 54.840 -0.462 0.000 0.752 75 L CB -0.876 40.791 42.059 -0.653 0.000 0.899 75 L HN 0.562 nan 8.230 nan 0.000 0.433 76 W N 1.498 122.436 121.300 -0.604 0.000 2.304 76 W HA -0.382 4.284 4.660 0.010 0.000 0.328 76 W C 2.379 178.773 176.519 -0.208 0.000 1.242 76 W CA 2.504 59.662 57.345 -0.312 0.000 1.243 76 W CB -0.254 29.125 29.460 -0.136 0.000 1.170 76 W HN 0.302 nan 8.180 nan 0.000 0.460 77 K N -0.430 119.747 120.400 -0.371 0.000 2.020 77 K HA -0.215 4.111 4.320 0.010 0.000 0.212 77 K C 1.009 177.288 176.600 -0.534 0.000 1.050 77 K CA 1.422 57.351 56.287 -0.597 0.000 0.929 77 K CB -1.352 30.763 32.500 -0.642 0.000 0.714 77 K HN 0.124 nan 8.250 nan 0.000 0.443 83 E N 3.141 123.510 120.200 0.283 0.000 2.340 83 E HA -0.057 4.299 4.350 0.010 0.000 0.194 83 E C 0.316 177.043 176.600 0.211 0.000 0.996 83 E CA 0.531 57.035 56.400 0.173 0.000 0.869 83 E CB 0.392 30.125 29.700 0.055 0.000 0.835 83 E HN 0.718 nan 8.360 nan 0.000 0.493 84 E N 1.574 121.949 120.200 0.292 0.000 2.028 84 E HA -0.063 4.293 4.350 0.010 0.000 0.190 84 E C 2.151 178.811 176.600 0.100 0.000 0.984 84 E CA 1.259 57.776 56.400 0.194 0.000 0.800 84 E CB -0.137 29.720 29.700 0.262 0.000 0.758 84 E HN 0.378 nan 8.360 nan 0.000 0.448 85 A N 0.467 123.252 122.820 -0.058 0.000 2.067 85 A HA -0.143 4.183 4.320 0.010 0.000 0.219 85 A C 1.868 179.467 177.584 0.025 0.000 1.158 85 A CA 0.799 52.757 52.037 -0.132 0.000 0.661 85 A CB -0.551 18.163 19.000 -0.476 0.000 0.801 85 A HN 0.279 nan 8.150 nan 0.000 0.452 86 F N 0.563 120.494 119.950 -0.032 0.000 2.367 86 F HA -0.054 4.479 4.527 0.010 0.000 0.298 86 F C 1.731 177.587 175.800 0.094 0.000 1.094 86 F CA 1.414 59.456 58.000 0.070 0.000 1.409 86 F CB 0.118 39.161 39.000 0.072 0.000 1.064 86 F HN 0.224 nan 8.300 nan 0.000 0.528 87 D N -0.104 120.352 120.400 0.092 0.000 2.149 87 D HA -0.180 4.466 4.640 0.010 0.000 0.201 87 D C 1.710 177.935 176.300 -0.124 0.000 0.972 87 D CA 1.407 55.394 54.000 -0.022 0.000 0.835 87 D CB -0.403 40.399 40.800 0.003 0.000 0.966 87 D HN 0.332 nan 8.370 nan 0.000 0.476 88 D N -0.159 120.192 120.400 -0.080 0.000 2.182 88 D HA -0.196 4.450 4.640 0.010 0.000 0.201 88 D C 1.782 178.040 176.300 -0.071 0.000 0.986 88 D CA 0.608 54.539 54.000 -0.116 0.000 0.847 88 D CB -0.207 40.614 40.800 0.035 0.000 0.942 88 D HN 0.116 nan 8.370 nan 0.000 0.467 89 F N 0.245 120.075 119.950 -0.199 0.000 2.234 89 F HA 0.115 4.649 4.527 0.011 0.000 0.296 89 F C 1.714 177.364 175.800 -0.248 0.000 1.089 89 F CA 0.917 58.790 58.000 -0.212 0.000 1.343 89 F CB 0.004 38.793 39.000 -0.352 0.000 1.040 89 F HN -0.021 nan 8.300 nan 0.000 0.498 90 L N -0.337 120.647 121.223 -0.397 0.000 2.375 90 L HA 0.046 4.392 4.340 0.010 0.000 0.215 90 L C 2.489 179.170 176.870 -0.315 0.000 1.108 90 L CA 0.540 55.137 54.840 -0.404 0.000 0.830 90 L CB -0.557 41.345 42.059 -0.263 0.000 0.959 90 L HN 0.052 nan 8.230 nan 0.000 0.457 91 R N 0.067 120.362 120.500 -0.341 0.000 2.066 91 R HA -0.153 4.193 4.340 0.010 0.000 0.232 91 R C 1.999 178.126 176.300 -0.289 0.000 1.131 91 R CA 1.725 57.596 56.100 -0.381 0.000 0.955 91 R CB -0.188 29.724 30.300 -0.648 0.000 0.851 91 R HN 0.308 nan 8.270 nan 0.000 0.432 92 Y N -0.707 119.508 120.300 -0.141 0.000 2.503 92 Y HA 0.164 4.720 4.550 0.010 0.000 0.278 92 Y C 1.436 177.242 175.900 -0.157 0.000 1.111 92 Y CA -0.194 57.837 58.100 -0.115 0.000 1.270 92 Y CB 0.619 39.032 38.460 -0.079 0.000 1.063 92 Y HN -0.154 nan 8.280 nan 0.000 0.548 93 K N 0.646 120.950 120.400 -0.160 0.000 2.410 93 K HA 0.135 4.461 4.320 0.010 0.000 0.200 93 K C 0.010 176.501 176.600 -0.181 0.000 1.023 93 K CA 0.147 56.294 56.287 -0.233 0.000 1.149 93 K CB -0.181 31.973 32.500 -0.576 0.000 0.859 93 K HN 0.064 nan 8.250 nan 0.000 0.514 94 T N 1.862 116.338 114.554 -0.130 0.000 2.831 94 T HA -0.000 4.356 4.350 0.010 0.000 0.291 94 T C 1.241 175.931 174.700 -0.017 0.000 0.981 94 T CA 0.235 62.288 62.100 -0.077 0.000 1.174 94 T CB 0.801 69.635 68.868 -0.056 0.000 0.929 94 T HN 0.203 nan 8.240 nan 0.000 0.532 95 R N 3.029 123.532 120.500 0.005 0.000 2.339 95 R HA 0.126 4.472 4.340 0.010 0.000 0.199 95 R C 0.076 176.408 176.300 0.053 0.000 1.018 95 R CA 0.258 56.392 56.100 0.057 0.000 1.036 95 R CB -0.613 29.744 30.300 0.094 0.000 0.899 95 R HN 0.823 nan 8.270 nan 0.000 0.473 96 I N -0.148 120.442 120.570 0.033 0.000 7.932 96 I HA -0.172 4.004 4.170 0.010 0.000 0.126 96 I C -2.437 173.701 176.117 0.035 0.000 1.847 96 I CA -0.578 60.741 61.300 0.031 0.000 2.038 96 I CB -0.558 37.464 38.000 0.037 0.000 3.738 96 I HN 0.087 nan 8.210 nan 0.000 0.169 97 P HA 0.220 nan 4.420 nan 0.000 0.268 97 P C -0.427 176.889 177.300 0.028 0.000 1.204 97 P CA -0.084 63.030 63.100 0.024 0.000 0.768 97 P CB 0.819 32.524 31.700 0.008 0.000 0.842 98 V N 5.521 125.456 119.914 0.034 0.000 2.398 98 V HA 0.396 4.522 4.120 0.010 0.000 0.286 98 V C 0.404 176.511 176.094 0.022 0.000 1.026 98 V CA -0.344 61.978 62.300 0.037 0.000 0.868 98 V CB 1.286 33.142 31.823 0.056 0.000 0.982 98 V HN 0.454 nan 8.190 nan 0.000 0.443 99 R N 2.498 123.015 120.500 0.029 0.000 2.637 99 R HA 0.880 5.226 4.340 0.010 0.000 0.291 99 R C 0.350 176.684 176.300 0.057 0.000 0.963 99 R CA 0.067 56.190 56.100 0.038 0.000 0.901 99 R CB 1.980 32.340 30.300 0.101 0.000 1.160 99 R HN 0.936 nan 8.270 nan 0.000 0.457 100 G N -0.446 108.386 108.800 0.054 0.000 2.694 100 G HA2 0.699 4.665 3.960 0.010 0.000 0.246 100 G HA3 0.699 4.665 3.960 0.010 0.000 0.246 100 G C -1.716 173.222 174.900 0.064 0.000 1.205 100 G CA -0.002 45.129 45.100 0.052 0.000 0.891 100 G HN 0.694 nan 8.290 nan 0.000 0.515 101 A N -0.829 121.975 122.820 -0.027 0.000 2.589 101 A HA 0.695 5.021 4.320 0.010 0.000 0.296 101 A C -1.432 176.007 177.584 -0.242 0.000 1.062 101 A CA -0.508 51.486 52.037 -0.072 0.000 0.686 101 A CB 1.077 20.102 19.000 0.040 0.000 1.282 101 A HN 0.784 nan 8.150 nan 0.000 0.404 102 I N 2.574 122.910 120.570 -0.390 0.000 2.337 102 I HA 0.260 4.436 4.170 0.010 0.000 0.285 102 I C -0.179 175.797 176.117 -0.236 0.000 1.041 102 I CA 0.085 61.073 61.300 -0.519 0.000 1.199 102 I CB 0.995 38.508 38.000 -0.812 0.000 1.370 102 I HN 0.581 nan 8.210 nan 0.000 0.470 103 M N 7.136 126.659 119.600 -0.128 0.000 2.084 103 M HA 0.415 4.901 4.480 0.010 0.000 0.351 103 M C -0.526 175.815 176.300 0.070 0.000 1.240 103 M CA -0.232 55.043 55.300 -0.042 0.000 1.083 103 M CB 0.831 33.377 32.600 -0.090 0.000 1.593 103 M HN 0.424 nan 8.290 nan 0.000 0.463 104 L N 2.669 123.977 121.223 0.141 0.000 2.375 104 L HA 0.285 4.631 4.340 0.010 0.000 0.268 104 L C 1.372 178.433 176.870 0.318 0.000 1.058 104 L CA -0.622 54.370 54.840 0.253 0.000 0.803 104 L CB 1.027 43.180 42.059 0.157 0.000 1.212 104 L HN 0.683 nan 8.230 nan 0.000 0.451 105 D N 1.644 122.171 120.400 0.211 0.000 2.349 105 D HA -0.080 4.566 4.640 0.010 0.000 0.215 105 D C 1.116 177.369 176.300 -0.079 0.000 1.016 105 D CA 0.564 54.501 54.000 -0.105 0.000 0.870 105 D CB 0.751 41.224 40.800 -0.545 0.000 0.917 105 D HN 0.635 nan 8.370 nan 0.000 0.524 106 M N 0.081 119.692 119.600 0.017 0.000 3.050 106 M HA -0.242 4.244 4.480 0.010 0.000 0.221 106 M C 0.922 177.233 176.300 0.017 0.000 0.559 106 M CA 2.277 57.586 55.300 0.016 0.000 0.847 106 M CB -1.699 30.884 32.600 -0.029 0.000 3.016 106 M HN 0.020 nan 8.290 nan 0.000 0.300 107 S N 1.180 116.870 115.700 -0.017 0.000 2.515 107 S HA 0.152 4.628 4.470 0.010 0.000 0.231 107 S C 1.149 175.770 174.600 0.035 0.000 0.987 107 S CA 1.000 59.197 58.200 -0.004 0.000 0.936 107 S CB -0.626 62.553 63.200 -0.037 0.000 0.766 107 S HN 0.765 nan 8.310 nan 0.000 0.528 108 M N -0.116 119.519 119.600 0.058 0.000 2.537 108 M HA -0.176 4.310 4.480 0.010 0.000 0.205 108 M C 0.272 176.621 176.300 0.081 0.000 0.450 108 M CA 0.597 55.964 55.300 0.112 0.000 0.553 108 M CB -1.527 31.183 32.600 0.182 0.000 2.046 108 M HN 0.378 nan 8.290 nan 0.000 0.797 109 Q N -0.585 119.226 119.800 0.018 0.000 2.350 109 Q HA 0.268 4.614 4.340 0.010 0.000 0.225 109 Q C 0.378 176.342 176.000 -0.060 0.000 0.878 109 Q CA 0.799 56.585 55.803 -0.028 0.000 0.935 109 Q CB 0.827 29.541 28.738 -0.039 0.000 1.099 109 Q HN 0.697 nan 8.270 nan 0.000 0.527 110 Q N 0.164 119.964 119.800 -0.000 0.000 2.423 110 Q HA 0.548 4.894 4.340 0.010 0.000 0.278 110 Q C -0.767 175.436 176.000 0.338 0.000 1.097 110 Q CA -0.683 55.187 55.803 0.112 0.000 0.809 110 Q CB 2.777 31.548 28.738 0.055 0.000 1.391 110 Q HN 0.238 nan 8.270 nan 0.000 0.428 111 C N -1.582 117.932 119.300 0.356 0.000 2.889 111 C HA 0.831 5.297 4.460 0.010 0.000 0.307 111 C C -0.179 174.814 174.990 0.005 0.000 1.251 111 C CA -0.887 58.285 59.018 0.257 0.000 1.593 111 C CB 0.593 28.450 27.740 0.194 0.000 2.104 111 C HN 0.622 nan 8.230 nan 0.000 0.476 112 V N 3.034 122.732 119.914 -0.359 0.000 2.432 112 V HA 0.398 4.524 4.120 0.010 0.000 0.271 112 V C 0.215 176.151 176.094 -0.264 0.000 1.046 112 V CA 0.073 61.971 62.300 -0.672 0.000 0.945 112 V CB 0.444 31.636 31.823 -1.052 0.000 0.992 112 V HN 0.780 nan 8.190 nan 0.000 0.471 113 L N 4.936 126.044 121.223 -0.191 0.000 2.322 113 L HA 0.752 5.098 4.340 0.010 0.000 0.269 113 L C -0.345 176.601 176.870 0.127 0.000 1.012 113 L CA -0.797 54.015 54.840 -0.047 0.000 0.815 113 L CB 2.230 44.235 42.059 -0.090 0.000 1.295 113 L HN 0.392 nan 8.230 nan 0.000 0.438 114 V N 1.349 121.344 119.914 0.135 0.000 3.074 114 V HA 0.611 4.737 4.120 0.010 0.000 0.314 114 V C -1.015 174.963 176.094 -0.192 0.000 1.117 114 V CA -0.564 61.742 62.300 0.010 0.000 1.014 114 V CB 2.703 34.456 31.823 -0.116 0.000 1.057 114 V HN 0.777 nan 8.190 nan 0.000 0.438 115 K N 1.350 121.455 120.400 -0.492 0.000 2.542 115 K HA 0.683 5.009 4.320 0.010 0.000 0.259 115 K C -0.363 175.869 176.600 -0.614 0.000 0.932 115 K CA -0.185 55.648 56.287 -0.755 0.000 0.820 115 K CB 1.970 33.592 32.500 -1.463 0.000 1.345 115 K HN 0.883 nan 8.250 nan 0.000 0.432 116 G N 1.176 109.675 108.800 -0.502 0.000 2.568 116 G HA2 0.244 4.210 3.960 0.010 0.000 0.293 116 G HA3 0.244 4.210 3.960 0.010 0.000 0.293 116 G C -0.691 173.921 174.900 -0.481 0.000 1.347 116 G CA -0.731 44.123 45.100 -0.410 0.000 1.039 116 G HN 0.814 nan 8.290 nan 0.000 0.523 117 W N 0.085 121.304 121.300 -0.134 0.000 3.316 117 W HA 0.311 4.975 4.660 0.007 0.000 0.327 117 W C 0.841 177.303 176.519 -0.095 0.000 1.232 117 W CA -0.483 56.797 57.345 -0.109 0.000 1.805 117 W CB 0.566 29.977 29.460 -0.082 0.000 1.090 117 W HN -0.008 nan 8.180 nan 0.000 0.654 118 K N 0.055 120.497 120.400 0.071 0.000 2.090 118 K HA 0.405 4.731 4.320 0.010 0.000 0.250 118 K C 0.987 177.586 176.600 -0.001 0.000 1.004 118 K CA 0.185 56.492 56.287 0.034 0.000 0.919 118 K CB 1.171 33.671 32.500 0.001 0.000 1.045 118 K HN -0.066 nan 8.250 nan 0.000 0.471 119 A N 0.947 123.768 122.820 0.002 0.000 1.873 119 A HA -0.131 4.195 4.320 0.010 0.000 0.215 119 A C 2.037 179.606 177.584 -0.026 0.000 1.186 119 A CA 1.993 54.026 52.037 -0.007 0.000 0.616 119 A CB -0.494 18.504 19.000 -0.003 0.000 0.823 119 A HN 0.670 nan 8.150 nan 0.000 0.442 120 S N -0.378 115.310 115.700 -0.020 0.000 2.653 120 S HA 0.072 4.548 4.470 0.010 0.000 0.233 120 S C 1.107 175.694 174.600 -0.020 0.000 0.970 120 S CA 1.029 59.223 58.200 -0.010 0.000 0.947 120 S CB -0.951 62.259 63.200 0.017 0.000 0.771 120 S HN 0.609 nan 8.310 nan 0.000 0.538 121 S N -0.111 115.538 115.700 -0.085 0.000 4.103 121 S HA -0.126 4.350 4.470 0.010 0.000 0.538 121 S C 1.002 175.466 174.600 -0.227 0.000 1.351 121 S CA 1.498 59.581 58.200 -0.196 0.000 3.695 121 S CB -1.828 61.228 63.200 -0.240 0.000 1.942 121 S HN 2.098 nan 8.310 nan 0.000 0.539 122 G N -0.699 107.913 108.800 -0.313 0.000 2.712 122 G HA2 -0.101 3.865 3.960 0.010 0.000 0.686 122 G HA3 -0.101 3.865 3.960 0.010 0.000 0.686 122 G C -0.876 173.690 174.900 -0.557 0.000 1.321 122 G CA -0.169 44.723 45.100 -0.348 0.000 0.813 122 G HN 0.852 nan 8.290 nan 0.000 0.599 123 W N 0.179 121.187 121.300 -0.487 0.000 2.606 123 W HA 0.704 5.370 4.660 0.009 0.000 0.332 123 W C 0.637 176.895 176.519 -0.435 0.000 1.052 123 W CA 0.382 57.465 57.345 -0.437 0.000 1.223 123 W CB 2.530 31.711 29.460 -0.465 0.000 1.383 123 W HN 1.175 nan 8.180 nan 0.000 0.524 124 G N 1.010 109.704 108.800 -0.177 0.000 2.684 124 G HA2 0.629 4.595 3.960 0.010 0.000 0.290 124 G HA3 0.629 4.595 3.960 0.010 0.000 0.290 124 G C -1.826 172.870 174.900 -0.340 0.000 1.425 124 G CA -1.125 43.767 45.100 -0.347 0.000 0.822 124 G HN 0.279 nan 8.290 nan 0.000 0.482 125 F N 1.386 121.257 119.950 -0.132 0.000 2.459 125 F HA 0.318 4.850 4.527 0.009 0.000 0.346 125 F C -1.252 174.458 175.800 -0.150 0.000 1.128 125 F CA -1.396 56.502 58.000 -0.171 0.000 1.268 125 F CB 0.910 39.752 39.000 -0.262 0.000 1.161 125 F HN 0.077 nan 8.300 nan 0.000 0.583 126 P HA 0.086 nan 4.420 nan 0.000 0.267 126 P C -1.042 176.267 177.300 0.016 0.000 1.209 126 P CA 0.008 63.107 63.100 -0.001 0.000 0.763 126 P CB 0.702 32.391 31.700 -0.018 0.000 0.816 127 K N 1.450 121.854 120.400 0.007 0.000 2.772 127 K HA 0.737 5.063 4.320 0.010 0.000 0.292 127 K C -1.226 175.383 176.600 0.015 0.000 1.049 127 K CA -0.948 55.347 56.287 0.015 0.000 0.846 127 K CB 0.811 33.314 32.500 0.005 0.000 1.514 127 K HN 0.550 nan 8.250 nan 0.000 0.373 128 G N 0.507 109.322 108.800 0.025 0.000 2.341 128 G HA2 0.245 4.211 3.960 0.010 0.000 0.299 128 G HA3 0.245 4.211 3.960 0.010 0.000 0.299 128 G C -1.796 173.123 174.900 0.032 0.000 1.274 128 G CA -1.132 43.983 45.100 0.026 0.000 0.853 128 G HN 0.437 nan 8.290 nan 0.000 0.493 129 K N 0.378 120.796 120.400 0.030 0.000 2.368 129 K HA 0.291 4.617 4.320 0.010 0.000 0.282 129 K C 0.365 176.983 176.600 0.030 0.000 1.035 129 K CA -0.242 56.064 56.287 0.031 0.000 0.973 129 K CB 2.019 34.537 32.500 0.031 0.000 0.957 129 K HN 0.453 nan 8.250 nan 0.000 0.474 130 I N 2.509 123.096 120.570 0.029 0.000 2.813 130 I HA -0.109 4.067 4.170 0.010 0.000 0.287 130 I C 0.075 176.206 176.117 0.023 0.000 1.196 130 I CA 0.266 61.582 61.300 0.026 0.000 1.421 130 I CB 0.499 38.513 38.000 0.023 0.000 1.365 130 I HN 0.560 nan 8.210 nan 0.000 0.591 131 D N 5.810 126.223 120.400 0.022 0.000 2.294 131 D HA 0.164 4.810 4.640 0.010 0.000 0.250 131 D C -0.580 175.730 176.300 0.017 0.000 1.058 131 D CA -0.333 53.679 54.000 0.019 0.000 0.950 131 D CB 1.077 41.888 40.800 0.018 0.000 1.158 131 D HN 0.386 nan 8.370 nan 0.000 0.453 132 K N 0.628 121.038 120.400 0.017 0.000 2.539 132 K HA -0.162 4.164 4.320 0.010 0.000 0.271 132 K C -0.158 176.449 176.600 0.011 0.000 1.004 132 K CA 0.350 56.646 56.287 0.015 0.000 1.117 132 K CB -0.174 32.336 32.500 0.015 0.000 0.815 132 K HN 0.293 nan 8.250 nan 0.000 0.481 133 D N -0.058 120.348 120.400 0.009 0.000 2.739 133 D HA -0.248 4.397 4.640 0.010 0.000 0.230 133 D C -0.510 175.792 176.300 0.004 0.000 1.167 133 D CA 1.469 55.472 54.000 0.006 0.000 0.640 133 D CB -0.641 40.162 40.800 0.005 0.000 1.045 133 D HN 0.850 nan 8.370 nan 0.000 0.421 134 E N -0.310 119.893 120.200 0.006 0.000 2.199 134 E HA 0.380 4.736 4.350 0.010 0.000 0.269 134 E C -0.642 175.961 176.600 0.005 0.000 0.899 134 E CA -0.579 55.824 56.400 0.004 0.000 0.772 134 E CB 1.258 30.963 29.700 0.009 0.000 1.155 134 E HN -0.114 nan 8.360 nan 0.000 0.408 135 S N 2.987 118.687 115.700 -0.000 0.000 2.576 135 S HA -0.013 4.463 4.470 0.010 0.000 0.276 135 S C 0.487 175.095 174.600 0.013 0.000 1.339 135 S CA -0.684 57.517 58.200 0.001 0.000 1.039 135 S CB 0.811 64.005 63.200 -0.010 0.000 0.902 135 S HN 0.574 nan 8.310 nan 0.000 0.516 136 D N 1.835 122.252 120.400 0.029 0.000 2.170 136 D HA -0.141 4.505 4.640 0.010 0.000 0.193 136 D C 1.897 178.257 176.300 0.101 0.000 1.004 136 D CA 1.115 55.161 54.000 0.077 0.000 0.860 136 D CB -0.269 40.583 40.800 0.087 0.000 0.931 136 D HN 0.296 nan 8.370 nan 0.000 0.448 137 V N 1.295 121.201 119.914 -0.015 0.000 2.358 137 V HA -0.190 3.936 4.120 0.010 0.000 0.246 137 V C 1.929 177.953 176.094 -0.118 0.000 1.047 137 V CA 1.653 63.832 62.300 -0.202 0.000 1.035 137 V CB -0.334 31.344 31.823 -0.243 0.000 0.658 137 V HN 0.078 nan 8.190 nan 0.000 0.452 138 D N -0.667 119.698 120.400 -0.059 0.000 2.133 138 D HA -0.226 4.420 4.640 0.010 0.000 0.195 138 D C 2.190 178.485 176.300 -0.009 0.000 0.997 138 D CA 1.846 55.823 54.000 -0.038 0.000 0.840 138 D CB -0.594 40.191 40.800 -0.025 0.000 0.947 138 D HN 0.535 nan 8.370 nan 0.000 0.452 139 C N 1.092 120.402 119.300 0.016 0.000 2.413 139 C HA -0.060 4.406 4.460 0.010 0.000 0.276 139 C C 2.897 177.922 174.990 0.057 0.000 1.248 139 C CA 1.485 60.527 59.018 0.040 0.000 1.742 139 C CB -1.053 26.717 27.740 0.050 0.000 2.017 139 C HN 0.339 nan 8.230 nan 0.000 0.481 140 A N 0.176 123.042 122.820 0.076 0.000 1.898 140 A HA -0.032 4.294 4.320 0.010 0.000 0.216 140 A C 2.092 179.712 177.584 0.059 0.000 1.181 140 A CA 1.850 53.951 52.037 0.108 0.000 0.620 140 A CB -0.677 18.448 19.000 0.209 0.000 0.819 140 A HN 0.660 nan 8.150 nan 0.000 0.442 141 I N -0.893 119.681 120.570 0.007 0.000 2.226 141 I HA -0.241 3.935 4.170 0.010 0.000 0.245 141 I C 2.714 178.867 176.117 0.061 0.000 1.100 141 I CA 1.703 63.008 61.300 0.009 0.000 1.374 141 I CB -0.270 37.699 38.000 -0.052 0.000 1.057 141 I HN 0.408 nan 8.210 nan 0.000 0.413 142 R N 0.942 121.475 120.500 0.054 0.000 2.057 142 R HA -0.147 4.199 4.340 0.010 0.000 0.229 142 R C 2.195 178.564 176.300 0.115 0.000 1.136 142 R CA 1.285 57.437 56.100 0.087 0.000 0.952 142 R CB -0.082 30.250 30.300 0.053 0.000 0.848 142 R HN 0.194 nan 8.270 nan 0.000 0.430 143 E N 0.501 120.750 120.200 0.081 0.000 2.085 143 E HA -0.161 4.195 4.350 0.010 0.000 0.194 143 E C 2.112 178.758 176.600 0.075 0.000 0.994 143 E CA 1.296 57.735 56.400 0.067 0.000 0.801 143 E CB -0.352 29.378 29.700 0.050 0.000 0.743 143 E HN 0.220 nan 8.360 nan 0.000 0.453 144 V N 0.656 120.630 119.914 0.101 0.000 2.343 144 V HA -0.261 3.865 4.120 0.010 0.000 0.247 144 V C 2.225 178.417 176.094 0.165 0.000 1.051 144 V CA 1.897 64.271 62.300 0.124 0.000 1.036 144 V CB -0.558 31.364 31.823 0.165 0.000 0.654 144 V HN 0.264 nan 8.190 nan 0.000 0.451 145 Y N 0.811 121.146 120.300 0.059 0.000 2.337 145 Y HA -0.111 4.443 4.550 0.007 0.000 0.293 145 Y C 2.419 178.351 175.900 0.052 0.000 1.123 145 Y CA 1.730 59.865 58.100 0.057 0.000 1.201 145 Y CB -0.008 38.460 38.460 0.013 0.000 1.011 145 Y HN 0.354 nan 8.280 nan 0.000 0.545 146 E N -0.110 120.114 120.200 0.039 0.000 2.107 146 E HA -0.167 4.189 4.350 0.010 0.000 0.191 146 E C 1.879 178.434 176.600 -0.075 0.000 0.982 146 E CA 1.474 57.849 56.400 -0.042 0.000 0.809 146 E CB 0.027 29.752 29.700 0.041 0.000 0.756 146 E HN 0.620 nan 8.360 nan 0.000 0.459 147 E N -0.728 119.448 120.200 -0.041 0.000 2.190 147 E HA -0.052 4.304 4.350 0.010 0.000 0.191 147 E C 1.828 178.386 176.600 -0.070 0.000 0.978 147 E CA 1.436 57.804 56.400 -0.054 0.000 0.839 147 E CB 0.398 30.069 29.700 -0.047 0.000 0.787 147 E HN 0.242 nan 8.360 nan 0.000 0.473 148 T N -3.993 110.535 114.554 -0.043 0.000 2.975 148 T HA 0.278 4.634 4.350 0.010 0.000 0.257 148 T C 1.542 176.316 174.700 0.124 0.000 1.003 148 T CA 0.416 62.513 62.100 -0.005 0.000 0.932 148 T CB 0.920 69.746 68.868 -0.070 0.000 1.087 148 T HN 0.208 nan 8.240 nan 0.000 0.512 149 G N 1.430 110.209 108.800 -0.036 0.000 2.155 149 G HA2 -0.248 3.718 3.960 0.010 0.000 0.257 149 G HA3 -0.248 3.718 3.960 0.010 0.000 0.257 149 G C -0.189 174.804 174.900 0.156 0.000 0.983 149 G CA 0.276 45.281 45.100 -0.158 0.000 0.676 149 G HN 0.724 nan 8.290 nan 0.000 0.528 150 F N 1.440 121.503 119.950 0.189 0.000 2.420 150 F HA 0.606 5.138 4.527 0.009 0.000 0.342 150 F C -0.029 175.970 175.800 0.331 0.000 1.113 150 F CA -1.768 56.393 58.000 0.268 0.000 1.059 150 F CB 1.608 40.803 39.000 0.325 0.000 1.128 150 F HN -0.003 nan 8.300 nan 0.000 0.475 151 D N 5.502 125.657 120.400 -0.407 0.000 2.441 151 D HA 0.112 4.758 4.640 0.010 0.000 0.221 151 D C 0.362 176.199 176.300 -0.771 0.000 1.156 151 D CA -0.376 53.383 54.000 -0.401 0.000 0.896 151 D CB 0.154 40.757 40.800 -0.328 0.000 1.028 151 D HN 0.625 nan 8.370 nan 0.000 0.509 152 C N 2.150 121.209 119.300 -0.402 0.000 2.319 152 C HA 0.374 4.840 4.460 0.010 0.000 0.350 152 C C 1.879 176.818 174.990 -0.084 0.000 1.326 152 C CA -0.681 58.252 59.018 -0.141 0.000 1.737 152 C CB -1.416 26.488 27.740 0.272 0.000 1.988 152 C HN 0.440 nan 8.230 nan 0.000 0.582 153 S N 1.606 117.211 115.700 -0.159 0.000 2.414 153 S HA -0.097 4.379 4.470 0.010 0.000 0.227 153 S C 2.239 176.793 174.600 -0.076 0.000 1.022 153 S CA 1.701 59.832 58.200 -0.115 0.000 0.958 153 S CB -0.121 62.995 63.200 -0.139 0.000 0.797 153 S HN 0.963 nan 8.310 nan 0.000 0.493 154 S N 1.420 117.080 115.700 -0.068 0.000 2.558 154 S HA 0.083 4.559 4.470 0.010 0.000 0.217 154 S C 1.299 175.909 174.600 0.017 0.000 0.975 154 S CA -0.161 58.023 58.200 -0.027 0.000 0.912 154 S CB -0.070 63.113 63.200 -0.028 0.000 0.776 154 S HN 0.631 nan 8.310 nan 0.000 0.526 155 R N 0.054 120.578 120.500 0.040 0.000 2.538 155 R HA 0.442 4.788 4.340 0.010 0.000 0.372 155 R C 0.050 176.396 176.300 0.078 0.000 0.950 155 R CA -0.441 55.708 56.100 0.082 0.000 1.168 155 R CB -0.570 29.813 30.300 0.138 0.000 1.542 155 R HN 0.457 nan 8.270 nan 0.000 0.536 156 I N 2.848 123.435 120.570 0.029 0.000 2.588 156 I HA 0.096 4.272 4.170 0.010 0.000 0.283 156 I C -0.678 175.427 176.117 -0.019 0.000 1.119 156 I CA -0.047 61.243 61.300 -0.016 0.000 1.419 156 I CB 0.707 38.632 38.000 -0.125 0.000 1.394 156 I HN 0.102 nan 8.210 nan 0.000 0.562 157 N N 8.949 127.673 118.700 0.040 0.000 2.443 157 N HA 0.378 5.124 4.740 0.010 0.000 0.269 157 N C -2.176 173.444 175.510 0.183 0.000 0.985 157 N CA -2.050 51.061 53.050 0.101 0.000 0.921 157 N CB 2.140 40.724 38.487 0.160 0.000 1.195 157 N HN 0.276 nan 8.380 nan 0.000 0.492 158 P HA -0.036 nan 4.420 nan 0.000 0.219 158 P C 0.403 178.037 177.300 0.557 0.000 1.146 158 P CA 1.102 64.378 63.100 0.294 0.000 0.808 158 P CB 0.413 32.207 31.700 0.157 0.000 0.779 159 N N -0.711 118.227 118.700 0.397 0.000 2.336 159 N HA 0.001 4.747 4.740 0.010 0.000 0.189 159 N C 0.065 175.662 175.510 0.145 0.000 1.113 159 N CA 0.630 53.876 53.050 0.326 0.000 0.858 159 N CB 0.214 38.807 38.487 0.176 0.000 0.970 159 N HN 0.263 nan 8.380 nan 0.000 0.471 160 E N 1.005 121.377 120.200 0.286 0.000 2.149 160 E HA 0.315 4.671 4.350 0.010 0.000 0.255 160 E C -0.695 175.986 176.600 0.136 0.000 0.888 160 E CA -0.516 55.981 56.400 0.163 0.000 0.742 160 E CB 0.716 30.598 29.700 0.303 0.000 1.164 160 E HN 0.154 nan 8.360 nan 0.000 0.422 161 F N -0.540 119.374 119.950 -0.059 0.000 2.744 161 F HA 0.530 5.063 4.527 0.010 0.000 0.311 161 F C -1.447 174.251 175.800 -0.171 0.000 1.144 161 F CA -1.289 56.568 58.000 -0.238 0.000 0.938 161 F CB 0.893 39.637 39.000 -0.427 0.000 1.292 161 F HN 0.075 nan 8.300 nan 0.000 0.444 162 I N 2.375 123.004 120.570 0.098 0.000 2.330 162 I HA 0.304 4.480 4.170 0.010 0.000 0.289 162 I C -1.021 175.272 176.117 0.295 0.000 1.001 162 I CA -0.357 61.056 61.300 0.188 0.000 1.193 162 I CB 1.261 39.370 38.000 0.181 0.000 1.345 162 I HN 0.548 nan 8.210 nan 0.000 0.461 163 D N 9.136 129.739 120.400 0.339 0.000 2.278 163 D HA 0.700 5.346 4.640 0.010 0.000 0.245 163 D C -0.828 175.541 176.300 0.115 0.000 1.052 163 D CA -0.197 53.912 54.000 0.182 0.000 0.834 163 D CB 1.483 42.378 40.800 0.158 0.000 1.194 163 D HN 0.559 nan 8.370 nan 0.000 0.481 164 M N 0.044 119.684 119.600 0.067 0.000 2.949 164 M HA 0.386 4.872 4.480 0.010 0.000 0.270 164 M C -1.267 175.038 176.300 0.008 0.000 1.221 164 M CA -0.929 54.376 55.300 0.007 0.000 0.818 164 M CB 1.950 34.501 32.600 -0.081 0.000 1.635 164 M HN -0.058 nan 8.290 nan 0.000 0.492 165 T N 1.825 116.378 114.554 -0.001 0.000 2.794 165 T HA 0.772 5.128 4.350 0.010 0.000 0.280 165 T C -1.221 173.479 174.700 -0.000 0.000 0.987 165 T CA -0.449 61.663 62.100 0.021 0.000 0.993 165 T CB 1.444 70.339 68.868 0.046 0.000 0.939 165 T HN 0.572 nan 8.240 nan 0.000 0.449 166 I N 2.878 123.460 120.570 0.020 0.000 2.499 166 I HA 0.438 4.614 4.170 0.010 0.000 0.288 166 I C 0.392 176.539 176.117 0.050 0.000 1.048 166 I CA -0.440 60.866 61.300 0.010 0.000 1.062 166 I CB 1.053 39.049 38.000 -0.007 0.000 1.238 166 I HN 0.639 nan 8.210 nan 0.000 0.426 167 R N 5.254 125.779 120.500 0.041 0.000 3.484 167 R HA -0.229 4.117 4.340 0.010 0.000 0.260 167 R C 1.010 177.364 176.300 0.091 0.000 1.053 167 R CA 0.815 56.959 56.100 0.073 0.000 0.703 167 R CB -2.156 28.211 30.300 0.112 0.000 1.089 167 R HN 1.381 nan 8.270 nan 0.000 0.459 168 G N -0.280 108.569 108.800 0.083 0.000 2.162 168 G HA2 -0.389 3.577 3.960 0.010 0.000 0.260 168 G HA3 -0.389 3.577 3.960 0.010 0.000 0.260 168 G C -0.044 174.922 174.900 0.110 0.000 0.976 168 G CA 0.637 45.812 45.100 0.124 0.000 0.655 168 G HN 0.518 nan 8.290 nan 0.000 0.533 169 Q N 0.355 120.213 119.800 0.095 0.000 2.325 169 Q HA 0.383 4.729 4.340 0.010 0.000 0.262 169 Q C 0.244 176.285 176.000 0.068 0.000 0.968 169 Q CA -0.774 55.079 55.803 0.082 0.000 0.877 169 Q CB 0.413 29.205 28.738 0.091 0.000 1.253 169 Q HN 0.398 nan 8.270 nan 0.000 0.448 170 N N 2.966 121.697 118.700 0.052 0.000 2.468 170 N HA 0.096 4.842 4.740 0.010 0.000 0.265 170 N C -1.259 174.282 175.510 0.051 0.000 1.199 170 N CA 0.023 53.097 53.050 0.040 0.000 0.928 170 N CB 0.659 39.156 38.487 0.017 0.000 1.059 170 N HN 0.271 nan 8.380 nan 0.000 0.467 171 V N 4.469 124.428 119.914 0.076 0.000 2.487 171 V HA 0.403 4.529 4.120 0.010 0.000 0.298 171 V C 0.023 176.179 176.094 0.102 0.000 1.028 171 V CA -0.783 61.592 62.300 0.124 0.000 0.860 171 V CB 1.525 33.519 31.823 0.286 0.000 0.991 171 V HN 0.666 nan 8.190 nan 0.000 0.427 172 R N 5.375 125.870 120.500 -0.010 0.000 2.435 172 R HA 0.632 4.978 4.340 0.010 0.000 0.308 172 R C -1.904 174.249 176.300 -0.245 0.000 0.975 172 R CA -0.595 55.414 56.100 -0.152 0.000 0.867 172 R CB 1.169 31.255 30.300 -0.357 0.000 1.171 172 R HN 0.723 nan 8.270 nan 0.000 0.470 173 L N 5.225 126.316 121.223 -0.220 0.000 2.287 173 L HA 0.421 4.767 4.340 0.010 0.000 0.287 173 L C -0.744 175.943 176.870 -0.305 0.000 1.022 173 L CA -1.058 53.605 54.840 -0.295 0.000 0.814 173 L CB 1.235 43.010 42.059 -0.474 0.000 1.217 173 L HN 0.549 nan 8.230 nan 0.000 0.420 174 Y N 3.572 123.825 120.300 -0.078 0.000 2.402 174 Y HA 0.206 4.762 4.550 0.010 0.000 0.333 174 Y C 0.426 176.218 175.900 -0.179 0.000 1.076 174 Y CA -0.373 57.701 58.100 -0.043 0.000 1.299 174 Y CB 0.927 39.388 38.460 0.003 0.000 1.197 174 Y HN 0.433 nan 8.280 nan 0.000 0.517 175 I N 5.380 125.853 120.570 -0.162 0.000 2.312 175 I HA 0.387 4.563 4.170 0.010 0.000 0.291 175 I C -0.991 174.976 176.117 -0.249 0.000 1.031 175 I CA -0.340 60.710 61.300 -0.417 0.000 1.293 175 I CB -0.124 37.293 38.000 -0.971 0.000 1.403 175 I HN 0.422 nan 8.210 nan 0.000 0.484 176 I N 9.930 130.431 120.570 -0.116 0.000 2.464 176 I HA 0.425 4.601 4.170 0.010 0.000 0.277 176 I C -2.385 173.776 176.117 0.073 0.000 1.040 176 I CA -1.669 59.651 61.300 0.033 0.000 1.153 176 I CB 1.136 39.195 38.000 0.099 0.000 1.274 176 I HN 0.437 nan 8.210 nan 0.000 0.469 177 P HA 0.283 nan 4.420 nan 0.000 0.281 177 P C 0.591 177.988 177.300 0.161 0.000 1.281 177 P CA -0.015 63.190 63.100 0.175 0.000 0.811 177 P CB 1.352 33.216 31.700 0.273 0.000 1.154 178 G N -0.249 108.636 108.800 0.140 0.000 2.149 178 G HA2 -0.154 3.812 3.960 0.010 0.000 0.235 178 G HA3 -0.154 3.812 3.960 0.010 0.000 0.235 178 G C -0.146 174.820 174.900 0.110 0.000 1.018 178 G CA -0.474 44.691 45.100 0.108 0.000 0.728 178 G HN 0.421 nan 8.290 nan 0.000 0.508 179 I N 1.628 122.280 120.570 0.137 0.000 2.312 179 I HA 0.363 4.539 4.170 0.010 0.000 0.291 179 I C 1.262 177.445 176.117 0.110 0.000 1.031 179 I CA -0.627 60.748 61.300 0.125 0.000 1.293 179 I CB 0.895 38.981 38.000 0.142 0.000 1.403 179 I HN 0.239 nan 8.210 nan 0.000 0.484 180 S N 5.116 120.844 115.700 0.046 0.000 2.558 180 S HA 0.026 4.502 4.470 0.010 0.000 0.287 180 S C 1.244 175.828 174.600 -0.027 0.000 1.321 180 S CA -0.289 57.903 58.200 -0.014 0.000 1.048 180 S CB 0.452 63.648 63.200 -0.006 0.000 0.844 180 S HN 0.408 nan 8.310 nan 0.000 0.512 181 L N 3.291 124.404 121.223 -0.184 0.000 2.465 181 L HA 0.149 4.495 4.340 0.010 0.000 0.224 181 L C 1.450 178.273 176.870 -0.078 0.000 1.145 181 L CA 0.976 55.627 54.840 -0.315 0.000 0.834 181 L CB -0.285 41.512 42.059 -0.438 0.000 0.944 181 L HN 0.546 nan 8.230 nan 0.000 0.451 182 D N -1.244 119.124 120.400 -0.054 0.000 2.368 182 D HA 0.065 4.711 4.640 0.010 0.000 0.218 182 D C 0.475 176.727 176.300 -0.079 0.000 1.112 182 D CA 0.150 54.126 54.000 -0.039 0.000 0.834 182 D CB 0.179 40.957 40.800 -0.037 0.000 0.953 182 D HN 0.185 nan 8.370 nan 0.000 0.505 183 T N 0.969 115.435 114.554 -0.147 0.000 2.939 183 T HA -0.001 4.355 4.350 0.010 0.000 0.319 183 T C 1.588 175.962 174.700 -0.543 0.000 1.082 183 T CA 0.151 62.018 62.100 -0.389 0.000 1.133 183 T CB 1.345 69.783 68.868 -0.716 0.000 1.019 183 T HN 0.062 nan 8.240 nan 0.000 0.548 184 R N 1.361 121.601 120.500 -0.433 0.000 2.055 184 R HA 0.232 4.578 4.340 0.010 0.000 0.228 184 R C 0.537 176.756 176.300 -0.134 0.000 1.143 184 R CA 0.469 56.450 56.100 -0.199 0.000 0.945 184 R CB -0.676 29.592 30.300 -0.052 0.000 0.841 184 R HN 0.714 nan 8.270 nan 0.000 0.429 193 I N 2.355 122.954 120.570 0.049 0.000 2.465 193 I HA 0.299 4.475 4.170 0.010 0.000 0.291 193 I C 1.139 177.019 176.117 -0.395 0.000 1.014 193 I CA -0.409 60.764 61.300 -0.212 0.000 1.093 193 I CB 1.263 39.183 38.000 -0.132 0.000 1.267 193 I HN 0.708 nan 8.210 nan 0.000 0.431 194 S N 5.114 120.251 115.700 -0.938 0.000 2.460 194 S HA 0.247 4.723 4.470 0.010 0.000 0.226 194 S C 0.625 174.898 174.600 -0.544 0.000 1.057 194 S CA 0.238 57.703 58.200 -1.225 0.000 0.948 194 S CB 0.462 62.403 63.200 -2.099 0.000 0.822 194 S HN 0.627 nan 8.310 nan 0.000 0.512 195 K N 0.239 120.361 120.400 -0.463 0.000 2.501 195 K HA 0.630 4.956 4.320 0.010 0.000 0.252 195 K C -1.941 174.606 176.600 -0.087 0.000 0.934 195 K CA -0.392 55.769 56.287 -0.210 0.000 0.797 195 K CB 2.279 34.669 32.500 -0.183 0.000 1.270 195 K HN 0.191 nan 8.250 nan 0.000 0.431 196 I N 2.104 122.680 120.570 0.011 0.000 2.447 196 I HA 0.363 4.539 4.170 0.010 0.000 0.287 196 I C -0.723 175.377 176.117 -0.028 0.000 1.023 196 I CA -0.386 60.887 61.300 -0.045 0.000 1.083 196 I CB 1.921 39.801 38.000 -0.200 0.000 1.245 196 I HN 0.487 nan 8.210 nan 0.000 0.434 197 E N 3.915 124.073 120.200 -0.071 0.000 2.390 197 E HA 0.342 4.698 4.350 0.010 0.000 0.277 197 E C -1.799 174.621 176.600 -0.300 0.000 0.939 197 E CA -0.858 55.455 56.400 -0.145 0.000 0.769 197 E CB 2.111 31.715 29.700 -0.161 0.000 1.251 197 E HN 0.340 nan 8.360 nan 0.000 0.450 198 W N 1.985 123.184 121.300 -0.168 0.000 2.218 198 W HA 0.230 4.896 4.660 0.010 0.000 0.326 198 W C 0.550 176.841 176.519 -0.380 0.000 1.276 198 W CA 0.102 57.347 57.345 -0.167 0.000 1.210 198 W CB 0.609 30.013 29.460 -0.093 0.000 1.143 198 W HN 0.263 nan 8.180 nan 0.000 0.563 199 H N 1.919 120.996 119.070 0.010 0.000 2.690 199 H HA 0.218 4.780 4.556 0.010 0.000 0.368 199 H C -0.592 174.671 175.328 -0.108 0.000 1.150 199 H CA -0.915 55.043 56.048 -0.151 0.000 1.174 199 H CB 1.875 31.439 29.762 -0.330 0.000 1.684 199 H HN 0.326 nan 8.280 nan 0.000 0.538 200 N N 2.578 121.245 118.700 -0.056 0.000 2.408 200 N HA 0.046 4.792 4.740 0.010 0.000 0.257 200 N C 1.461 176.843 175.510 -0.213 0.000 1.064 200 N CA -0.143 52.840 53.050 -0.112 0.000 0.952 200 N CB 1.473 39.896 38.487 -0.106 0.000 1.093 200 N HN 0.447 nan 8.380 nan 0.000 0.490 201 L N 2.757 123.779 121.223 -0.335 0.000 2.081 201 L HA -0.245 4.101 4.340 0.010 0.000 0.212 201 L C 2.399 178.892 176.870 -0.628 0.000 1.080 201 L CA 1.510 55.921 54.840 -0.713 0.000 0.754 201 L CB -0.210 41.060 42.059 -1.315 0.000 0.893 201 L HN 0.648 nan 8.230 nan 0.000 0.433 202 M N -0.657 118.759 119.600 -0.307 0.000 2.149 202 M HA -0.229 4.257 4.480 0.010 0.000 0.261 202 M C 1.601 177.865 176.300 -0.060 0.000 1.064 202 M CA 1.541 56.819 55.300 -0.036 0.000 1.102 202 M CB -0.470 32.138 32.600 0.013 0.000 1.369 202 M HN 0.228 nan 8.290 nan 0.000 0.408 203 D N 0.583 120.904 120.400 -0.131 0.000 2.310 203 D HA 0.054 4.700 4.640 0.010 0.000 0.212 203 D C 0.602 176.749 176.300 -0.254 0.000 0.965 203 D CA 0.651 54.562 54.000 -0.148 0.000 0.879 203 D CB -0.131 40.583 40.800 -0.144 0.000 0.921 203 D HN 0.320 nan 8.370 nan 0.000 0.510 204 L N 1.361 122.396 121.223 -0.313 0.000 2.380 204 L HA 0.091 4.437 4.340 0.010 0.000 0.273 204 L C -1.010 175.755 176.870 -0.174 0.000 1.138 204 L CA -1.580 53.004 54.840 -0.426 0.000 0.832 204 L CB 0.318 42.151 42.059 -0.376 0.000 1.124 204 L HN -0.252 nan 8.230 nan 0.000 0.454 205 P HA -0.273 nan 4.420 nan 0.000 0.221 205 P C 1.168 178.497 177.300 0.049 0.000 1.107 205 P CA 1.738 64.838 63.100 -0.001 0.000 0.986 205 P CB 0.141 31.881 31.700 0.066 0.000 0.774 206 T N -3.198 111.409 114.554 0.088 0.000 3.129 206 T HA 0.188 4.544 4.350 0.010 0.000 0.267 206 T C 1.017 175.792 174.700 0.125 0.000 1.018 206 T CA -0.494 61.662 62.100 0.093 0.000 0.903 206 T CB -0.674 68.241 68.868 0.078 0.000 1.067 206 T HN -0.157 nan 8.240 nan 0.000 0.549 207 F N 2.215 122.166 119.950 0.002 0.000 2.046 207 F HA 0.191 4.725 4.527 0.011 0.000 0.297 207 F C 1.275 177.083 175.800 0.013 0.000 1.123 207 F CA 1.360 59.368 58.000 0.014 0.000 1.199 207 F CB 0.163 39.166 39.000 0.004 0.000 0.972 207 F HN -0.017 nan 8.300 nan 0.000 0.474 216 K N 0.037 120.550 120.400 0.188 0.000 2.361 216 K HA 0.224 4.550 4.320 0.010 0.000 0.194 216 K C 0.781 177.530 176.600 0.248 0.000 1.032 216 K CA 1.239 57.681 56.287 0.259 0.000 1.048 216 K CB 0.092 32.690 32.500 0.163 0.000 0.842 216 K HN 0.474 nan 8.250 nan 0.000 0.526 217 N N 1.657 120.445 118.700 0.146 0.000 2.381 217 N HA -0.084 4.662 4.740 0.010 0.000 0.182 217 N C 0.742 176.333 175.510 0.134 0.000 1.025 217 N CA 0.865 53.982 53.050 0.113 0.000 0.888 217 N CB 0.046 38.552 38.487 0.031 0.000 0.965 217 N HN 0.372 nan 8.380 nan 0.000 0.438 218 K N -0.230 120.161 120.400 -0.015 0.000 2.519 218 K HA -0.029 4.297 4.320 0.010 0.000 0.196 218 K C 0.095 176.377 176.600 -0.531 0.000 1.041 218 K CA 0.721 56.816 56.287 -0.320 0.000 0.954 218 K CB 0.012 32.122 32.500 -0.649 0.000 0.774 218 K HN 0.189 nan 8.250 nan 0.000 0.480 219 F N -0.899 119.125 119.950 0.123 0.000 2.815 219 F HA 0.112 4.644 4.527 0.010 0.000 0.335 219 F C 0.864 176.673 175.800 0.013 0.000 1.179 219 F CA -1.085 56.913 58.000 -0.003 0.000 1.204 219 F CB 0.259 39.230 39.000 -0.048 0.000 1.050 219 F HN 0.002 nan 8.300 nan 0.000 0.510 220 Y N -1.544 118.807 120.300 0.085 0.000 2.314 220 Y HA -0.010 4.546 4.550 0.010 0.000 0.293 220 Y C 1.810 177.756 175.900 0.077 0.000 1.129 220 Y CA 0.967 59.109 58.100 0.070 0.000 1.201 220 Y CB -0.724 37.754 38.460 0.029 0.000 0.999 220 Y HN 0.122 nan 8.280 nan 0.000 0.541 221 M N 0.074 119.385 119.600 -0.481 0.000 2.700 221 M HA -0.044 4.442 4.480 0.010 0.000 0.249 221 M C 0.980 177.284 176.300 0.006 0.000 1.082 221 M CA 0.570 55.709 55.300 -0.270 0.000 1.077 221 M CB 0.048 32.385 32.600 -0.439 0.000 1.477 221 M HN 0.327 nan 8.290 nan 0.000 0.529 222 V N -0.892 119.043 119.914 0.036 0.000 3.151 222 V HA -0.002 4.124 4.120 0.010 0.000 0.241 222 V C 1.907 178.200 176.094 0.331 0.000 1.173 222 V CA 0.394 62.755 62.300 0.102 0.000 1.154 222 V CB 0.221 31.950 31.823 -0.156 0.000 0.898 222 V HN 0.312 nan 8.190 nan 0.000 0.473 223 I N 1.168 121.870 120.570 0.219 0.000 2.194 223 I HA -0.198 3.978 4.170 0.010 0.000 0.246 223 I C -0.306 175.908 176.117 0.161 0.000 1.093 223 I CA 1.947 63.359 61.300 0.188 0.000 1.355 223 I CB -1.163 36.925 38.000 0.147 0.000 1.046 223 I HN 0.366 nan 8.210 nan 0.000 0.413 224 P HA -0.171 nan 4.420 nan 0.000 0.218 224 P C 1.372 178.581 177.300 -0.151 0.000 1.148 224 P CA 1.629 64.670 63.100 -0.098 0.000 0.822 224 P CB -0.125 31.409 31.700 -0.277 0.000 0.784 225 F N -1.696 118.339 119.950 0.142 0.000 2.780 225 F HA 0.077 4.611 4.527 0.011 0.000 0.299 225 F C 2.094 177.986 175.800 0.154 0.000 1.146 225 F CA 0.353 58.433 58.000 0.134 0.000 1.428 225 F CB -0.787 38.316 39.000 0.171 0.000 1.115 225 F HN -0.189 nan 8.300 nan 0.000 0.583 226 L N -0.398 121.028 121.223 0.339 0.000 2.093 226 L HA -0.152 4.194 4.340 0.010 0.000 0.208 226 L C 2.711 179.684 176.870 0.172 0.000 1.085 226 L CA 1.163 56.208 54.840 0.342 0.000 0.755 226 L CB -1.027 41.249 42.059 0.362 0.000 0.904 226 L HN 0.193 nan 8.230 nan 0.000 0.435 227 A N 0.742 123.612 122.820 0.085 0.000 1.873 227 A HA -0.077 4.249 4.320 0.010 0.000 0.215 227 A C -0.047 177.551 177.584 0.022 0.000 1.186 227 A CA 1.360 53.399 52.037 0.003 0.000 0.616 227 A CB -1.632 17.362 19.000 -0.010 0.000 0.823 227 A HN 0.314 nan 8.150 nan 0.000 0.442 228 P HA -0.055 nan 4.420 nan 0.000 0.218 228 P C 1.771 179.156 177.300 0.141 0.000 1.152 228 P CA 0.374 63.524 63.100 0.084 0.000 0.826 228 P CB -0.112 31.633 31.700 0.076 0.000 0.790 229 L N 0.430 121.753 121.223 0.167 0.000 1.971 229 L HA -0.231 4.115 4.340 0.010 0.000 0.215 229 L C 2.479 179.512 176.870 0.272 0.000 1.072 229 L CA 2.121 57.083 54.840 0.202 0.000 0.758 229 L CB -0.582 41.617 42.059 0.233 0.000 0.889 229 L HN -0.053 nan 8.230 nan 0.000 0.433 230 K N 0.188 120.695 120.400 0.178 0.000 2.113 230 K HA -0.302 4.024 4.320 0.010 0.000 0.208 230 K C 2.178 178.805 176.600 0.044 0.000 1.047 230 K CA 2.067 58.352 56.287 -0.003 0.000 0.928 230 K CB -0.055 32.108 32.500 -0.563 0.000 0.716 230 K HN 0.219 nan 8.250 nan 0.000 0.446 231 K N -0.362 120.074 120.400 0.059 0.000 2.057 231 K HA -0.181 4.145 4.320 0.010 0.000 0.206 231 K C 1.850 178.514 176.600 0.107 0.000 1.050 231 K CA 1.504 57.823 56.287 0.053 0.000 0.935 231 K CB -0.336 32.190 32.500 0.042 0.000 0.715 231 K HN 0.302 nan 8.250 nan 0.000 0.439 232 W N 1.351 122.646 121.300 -0.009 0.000 2.333 232 W HA -0.201 4.466 4.660 0.011 0.000 0.316 232 W C 1.526 178.051 176.519 0.010 0.000 1.215 232 W CA 1.990 59.331 57.345 -0.008 0.000 1.278 232 W CB -0.264 29.194 29.460 -0.003 0.000 1.154 232 W HN 0.013 nan 8.180 nan 0.000 0.486 233 I N 0.603 121.404 120.570 0.384 0.000 2.194 233 I HA -0.394 3.782 4.170 0.010 0.000 0.246 233 I C 2.421 178.554 176.117 0.026 0.000 1.093 233 I CA 1.789 63.234 61.300 0.242 0.000 1.355 233 I CB -0.675 37.533 38.000 0.346 0.000 1.046 233 I HN 0.016 nan 8.210 nan 0.000 0.413 234 K N 0.681 121.091 120.400 0.017 0.000 2.026 234 K HA -0.179 4.147 4.320 0.010 0.000 0.208 234 K C 2.168 178.713 176.600 -0.092 0.000 1.048 234 K CA 1.289 57.558 56.287 -0.030 0.000 0.929 234 K CB -0.092 32.388 32.500 -0.032 0.000 0.713 234 K HN 0.240 nan 8.250 nan 0.000 0.439 235 K N 0.488 120.801 120.400 -0.145 0.000 2.097 235 K HA -0.162 4.164 4.320 0.010 0.000 0.206 235 K C 2.214 178.648 176.600 -0.277 0.000 1.049 235 K CA 1.015 57.179 56.287 -0.205 0.000 0.933 235 K CB -0.121 32.232 32.500 -0.246 0.000 0.717 235 K HN -0.020 nan 8.250 nan 0.000 0.442 236 R N 1.975 122.232 120.500 -0.403 0.000 2.073 236 R HA -0.070 4.276 4.340 0.010 0.000 0.234 236 R C 1.685 177.860 176.300 -0.209 0.000 1.134 236 R CA 1.635 57.477 56.100 -0.431 0.000 0.952 236 R CB -0.660 29.263 30.300 -0.627 0.000 0.850 236 R HN 0.132 nan 8.270 nan 0.000 0.433 237 N N 0.231 118.852 118.700 -0.132 0.000 2.244 237 N HA -0.059 4.686 4.740 0.010 0.000 0.183 237 N C 1.744 177.212 175.510 -0.069 0.000 1.016 237 N CA 1.411 54.419 53.050 -0.070 0.000 0.866 237 N CB -0.101 38.367 38.487 -0.031 0.000 0.980 237 N HN 0.300 nan 8.380 nan 0.000 0.430 238 I N 0.613 121.134 120.570 -0.082 0.000 2.252 238 I HA -0.210 3.966 4.170 0.010 0.000 0.245 238 I C 2.165 178.238 176.117 -0.074 0.000 1.102 238 I CA 1.016 62.275 61.300 -0.070 0.000 1.385 238 I CB -0.184 37.773 38.000 -0.071 0.000 1.064 238 I HN 0.055 nan 8.210 nan 0.000 0.414 239 A N 0.547 123.307 122.820 -0.101 0.000 1.968 239 A HA -0.145 4.181 4.320 0.010 0.000 0.217 239 A C 1.939 179.479 177.584 -0.072 0.000 1.169 239 A CA 1.440 53.422 52.037 -0.093 0.000 0.638 239 A CB -0.525 18.401 19.000 -0.124 0.000 0.812 239 A HN 0.373 nan 8.150 nan 0.000 0.446 240 N N 0.327 118.983 118.700 -0.073 0.000 2.453 240 N HA -0.066 4.680 4.740 0.010 0.000 0.183 240 N C 0.532 176.021 175.510 -0.036 0.000 1.041 240 N CA 1.144 54.164 53.050 -0.049 0.000 0.900 240 N CB -0.402 38.059 38.487 -0.045 0.000 0.961 240 N HN 0.685 nan 8.380 nan 0.000 0.443 241 N N -1.212 117.465 118.700 -0.038 0.000 2.177 241 N HA 0.056 4.802 4.740 0.010 0.000 0.218 241 N C -0.520 174.973 175.510 -0.028 0.000 1.182 241 N CA -0.097 52.935 53.050 -0.029 0.000 0.882 241 N CB 0.884 39.355 38.487 -0.027 0.000 1.052 241 N HN 0.094 nan 8.380 nan 0.000 0.519 242 T N -2.887 111.648 114.554 -0.032 0.000 2.948 242 T HA 0.373 4.729 4.350 0.010 0.000 0.285 242 T C 1.288 175.974 174.700 -0.024 0.000 1.019 242 T CA -0.535 61.548 62.100 -0.028 0.000 1.013 242 T CB 1.731 70.579 68.868 -0.033 0.000 1.117 242 T HN 0.045 nan 8.240 nan 0.000 0.533 243 T N -3.081 111.461 114.554 -0.020 0.000 3.019 243 T HA 0.269 4.625 4.350 0.010 0.000 0.247 243 T C 0.294 174.984 174.700 -0.017 0.000 0.992 243 T CA 0.253 62.343 62.100 -0.017 0.000 1.036 243 T CB -0.444 68.416 68.868 -0.014 0.000 1.063 243 T HN 1.278 nan 8.240 nan 0.000 0.476 244 K N 0.549 120.939 120.400 -0.017 0.000 4.309 244 K HA -0.113 4.213 4.320 0.010 0.000 0.894 244 K C -1.261 175.331 176.600 -0.013 0.000 1.957 244 K CA 0.165 56.442 56.287 -0.016 0.000 1.482 244 K CB -1.520 30.971 32.500 -0.016 0.000 3.115 244 K HN 0.582 nan 8.250 nan 0.000 0.134 245 E N 0.000 120.192 120.200 -0.013 0.000 2.725 245 E HA 0.000 4.356 4.350 0.010 0.000 0.291 245 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 245 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440