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 3lie_1_A DATA FIRST_RESID 30 DATA SEQUENCE QALLANNVEN TAKEALHQLA YTGREYNNIQ DQIETISDLL GHSQSLYDYL DATA SEQUENCE REPSKANLTI LENMWSSVAR NQKLYKQIRF LDTSGTEKVR IKYDFKTSIA DATA SEQUENCE GPSLILRDKS AREYFKYAQS LDNEQISAWG IELERDXXXX XXXLSPSLRI DATA SEQUENCE LMPISVNDVR QGYLVLNVDI EYLSSLLNYS PVRDFHIELV KHKGFYIASP DATA SEQUENCE DESRLYGDII PERSQFNFSN MYPDIWPRVV SEQAGYSYSG EHLIAFSSIK DATA SEQUENCE FVSNEPLHLI IDLSNEQLSK RAT 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 30 Q HA 0.000 nan 4.340 nan 0.000 0.214 30 Q C 0.000 176.000 176.000 0.000 0.000 1.003 30 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 30 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 31 A N -1.178 121.655 122.820 0.021 0.000 2.378 31 A HA 0.676 4.998 4.320 0.003 0.000 0.220 31 A C 0.032 177.647 177.584 0.051 0.000 2.858 31 A CA 0.818 52.876 52.037 0.034 0.000 1.613 31 A CB -0.932 18.082 19.000 0.023 0.000 0.255 31 A HN 2.282 nan 8.150 nan 0.000 0.587 32 L N -1.364 119.891 121.223 0.054 0.000 2.661 32 L HA 1.016 5.358 4.340 0.003 0.000 0.263 32 L C 0.236 177.143 176.870 0.061 0.000 0.956 32 L CA 0.104 54.975 54.840 0.053 0.000 0.918 32 L CB 0.045 42.127 42.059 0.038 0.000 1.280 32 L HN 2.170 nan 8.230 nan 0.000 0.416 33 L N 0.891 122.155 121.223 0.068 0.000 1.540 33 L HA 0.945 5.287 4.340 0.003 0.000 0.095 33 L C 1.336 178.222 176.870 0.026 0.000 1.664 33 L CA 1.349 56.227 54.840 0.062 0.000 0.994 33 L CB -1.112 40.976 42.059 0.049 0.000 1.645 33 L HN 2.753 nan 8.230 nan 0.000 0.376 34 A N -1.367 121.457 122.820 0.007 0.000 4.012 34 A HA 0.363 4.685 4.320 0.003 0.000 0.174 34 A C 0.926 178.492 177.584 -0.029 0.000 2.045 34 A CA 1.204 53.229 52.037 -0.020 0.000 1.600 34 A CB -1.751 17.213 19.000 -0.060 0.000 0.401 34 A HN 2.774 nan 8.150 nan 0.000 0.572 35 N N -0.091 118.599 118.700 -0.017 0.000 3.797 35 N HA -0.349 4.392 4.740 0.003 0.000 0.211 35 N C 1.114 176.604 175.510 -0.032 0.000 0.241 35 N CA 3.037 56.076 53.050 -0.018 0.000 2.596 35 N CB -1.700 36.780 38.487 -0.011 0.000 1.344 35 N HN 1.073 nan 8.380 nan 0.000 0.365 36 N N 0.797 119.476 118.700 -0.035 0.000 2.061 36 N HA -0.133 4.609 4.740 0.003 0.000 0.193 36 N C 1.643 177.118 175.510 -0.058 0.000 1.030 36 N CA 2.321 55.349 53.050 -0.038 0.000 0.856 36 N CB -0.149 38.318 38.487 -0.033 0.000 1.023 36 N HN 0.269 nan 8.380 nan 0.000 0.424 37 V N 0.901 120.761 119.914 -0.090 0.000 2.453 37 V HA -0.145 3.977 4.120 0.003 0.000 0.247 37 V C 2.345 178.352 176.094 -0.146 0.000 1.048 37 V CA 1.822 64.040 62.300 -0.138 0.000 1.049 37 V CB -0.595 31.084 31.823 -0.240 0.000 0.672 37 V HN 0.448 nan 8.190 nan 0.000 0.457 38 E N 0.166 120.302 120.200 -0.108 0.000 2.106 38 E HA -0.226 4.126 4.350 0.003 0.000 0.192 38 E C 2.025 178.534 176.600 -0.152 0.000 0.984 38 E CA 1.267 57.591 56.400 -0.126 0.000 0.806 38 E CB -0.018 29.665 29.700 -0.028 0.000 0.750 38 E HN 0.571 nan 8.360 nan 0.000 0.458 39 N N 0.284 118.934 118.700 -0.083 0.000 2.043 39 N HA -0.135 4.607 4.740 0.003 0.000 0.193 39 N C 1.831 177.313 175.510 -0.047 0.000 1.037 39 N CA 2.025 55.045 53.050 -0.050 0.000 0.851 39 N CB -0.956 37.519 38.487 -0.021 0.000 1.027 39 N HN 0.155 nan 8.380 nan 0.000 0.422 40 T N 1.403 115.934 114.554 -0.038 0.000 2.649 40 T HA -0.222 4.130 4.350 0.003 0.000 0.268 40 T C 1.908 176.569 174.700 -0.064 0.000 1.036 40 T CA 1.889 63.998 62.100 0.016 0.000 1.157 40 T CB -0.549 68.331 68.868 0.020 0.000 0.861 40 T HN 0.407 nan 8.240 nan 0.000 0.445 41 A N 1.781 124.442 122.820 -0.265 0.000 1.858 41 A HA -0.157 4.165 4.320 0.003 0.000 0.216 41 A C 2.281 179.627 177.584 -0.397 0.000 1.190 41 A CA 1.651 53.391 52.037 -0.495 0.000 0.617 41 A CB -0.502 17.779 19.000 -1.198 0.000 0.827 41 A HN 0.411 nan 8.150 nan 0.000 0.443 42 K N -0.259 119.943 120.400 -0.329 0.000 2.059 42 K HA -0.252 4.070 4.320 0.003 0.000 0.212 42 K C 1.915 178.486 176.600 -0.049 0.000 1.050 42 K CA 2.063 58.234 56.287 -0.193 0.000 0.927 42 K CB -0.367 32.086 32.500 -0.079 0.000 0.714 42 K HN 0.698 nan 8.250 nan 0.000 0.447 43 E N 0.333 120.590 120.200 0.095 0.000 2.077 43 E HA -0.167 4.185 4.350 0.003 0.000 0.193 43 E C 2.056 178.810 176.600 0.256 0.000 0.989 43 E CA 1.019 57.584 56.400 0.274 0.000 0.800 43 E CB -0.157 29.717 29.700 0.290 0.000 0.746 43 E HN 0.345 nan 8.360 nan 0.000 0.452 44 A N 1.121 123.943 122.820 0.003 0.000 1.908 44 A HA -0.178 4.143 4.320 0.003 0.000 0.218 44 A C 2.174 179.602 177.584 -0.260 0.000 1.181 44 A CA 1.164 52.962 52.037 -0.397 0.000 0.627 44 A CB -0.574 18.099 19.000 -0.544 0.000 0.818 44 A HN 0.159 nan 8.150 nan 0.000 0.445 45 L N -1.629 119.441 121.223 -0.255 0.000 2.156 45 L HA -0.112 4.230 4.340 0.003 0.000 0.208 45 L C 2.604 179.276 176.870 -0.330 0.000 1.095 45 L CA 0.844 55.501 54.840 -0.306 0.000 0.770 45 L CB -0.552 41.298 42.059 -0.348 0.000 0.914 45 L HN 0.470 nan 8.230 nan 0.000 0.439 46 H N -0.761 118.197 119.070 -0.187 0.000 2.353 46 H HA -0.222 4.336 4.556 0.003 0.000 0.300 46 H C 2.172 177.187 175.328 -0.523 0.000 1.090 46 H CA 1.727 57.563 56.048 -0.354 0.000 1.327 46 H CB -0.024 29.669 29.762 -0.115 0.000 1.383 46 H HN 0.291 nan 8.280 nan 0.000 0.508 47 Q N 1.143 120.954 119.800 0.017 0.000 2.096 47 Q HA -0.102 4.240 4.340 0.003 0.000 0.204 47 Q C 2.396 178.389 176.000 -0.012 0.000 0.982 47 Q CA 1.185 57.063 55.803 0.125 0.000 0.850 47 Q CB -0.397 28.505 28.738 0.274 0.000 0.901 47 Q HN 0.435 nan 8.270 nan 0.000 0.422 48 L N -0.497 120.663 121.223 -0.106 0.000 2.156 48 L HA -0.042 4.300 4.340 0.003 0.000 0.208 48 L C 2.389 179.197 176.870 -0.103 0.000 1.095 48 L CA 0.770 55.559 54.840 -0.085 0.000 0.770 48 L CB -0.719 41.270 42.059 -0.117 0.000 0.914 48 L HN 0.268 nan 8.230 nan 0.000 0.439 49 A N -0.200 122.481 122.820 -0.232 0.000 1.877 49 A HA -0.210 4.112 4.320 0.003 0.000 0.216 49 A C 2.034 179.545 177.584 -0.122 0.000 1.186 49 A CA 1.506 53.405 52.037 -0.230 0.000 0.620 49 A CB -0.707 18.081 19.000 -0.353 0.000 0.822 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 Y N 0.628 120.964 120.300 0.060 0.000 2.060 50 Y HA -0.141 4.411 4.550 0.003 0.000 0.276 50 Y C 2.979 178.912 175.900 0.055 0.000 1.127 50 Y CA 1.443 59.572 58.100 0.049 0.000 1.104 50 Y CB -1.587 36.897 38.460 0.039 0.000 0.983 50 Y HN 0.242 nan 8.280 nan 0.000 0.483 51 T N -0.173 114.506 114.554 0.208 0.000 2.737 51 T HA -0.204 4.148 4.350 0.003 0.000 0.269 51 T C 2.250 177.103 174.700 0.254 0.000 1.040 51 T CA 1.458 63.667 62.100 0.181 0.000 1.142 51 T CB -1.076 67.908 68.868 0.192 0.000 0.861 51 T HN 0.610 nan 8.240 nan 0.000 0.456 52 G N 1.269 110.184 108.800 0.191 0.000 2.422 52 G HA2 -0.260 3.702 3.960 0.003 0.000 0.218 52 G HA3 -0.260 3.702 3.960 0.003 0.000 0.218 52 G C 1.688 176.711 174.900 0.204 0.000 1.146 52 G CA 0.849 46.067 45.100 0.196 0.000 0.769 52 G HN 0.351 nan 8.290 nan 0.000 0.547 53 R N 0.818 121.407 120.500 0.149 0.000 2.073 53 R HA 0.059 4.401 4.340 0.003 0.000 0.229 53 R C 2.418 178.782 176.300 0.107 0.000 1.120 53 R CA 1.557 57.730 56.100 0.122 0.000 0.967 53 R CB -0.558 29.811 30.300 0.116 0.000 0.862 53 R HN 0.506 nan 8.270 nan 0.000 0.436 54 E N -0.902 119.347 120.200 0.083 0.000 2.049 54 E HA -0.266 4.086 4.350 0.003 0.000 0.198 54 E C 1.914 178.507 176.600 -0.012 0.000 1.007 54 E CA 1.916 58.314 56.400 -0.004 0.000 0.809 54 E CB -0.387 29.263 29.700 -0.083 0.000 0.749 54 E HN 0.396 nan 8.360 nan 0.000 0.450 55 Y N 1.388 121.743 120.300 0.092 0.000 2.102 55 Y HA -0.277 4.275 4.550 0.002 0.000 0.280 55 Y C 2.337 178.381 175.900 0.240 0.000 1.178 55 Y CA 1.384 59.595 58.100 0.185 0.000 1.146 55 Y CB -0.328 38.203 38.460 0.118 0.000 0.968 55 Y HN 0.069 nan 8.280 nan 0.000 0.504 56 N N 0.169 119.043 118.700 0.290 0.000 2.137 56 N HA -0.228 4.513 4.740 0.003 0.000 0.190 56 N C 1.556 177.125 175.510 0.099 0.000 1.017 56 N CA 1.528 54.681 53.050 0.172 0.000 0.859 56 N CB -0.709 37.845 38.487 0.113 0.000 1.002 56 N HN 0.560 nan 8.380 nan 0.000 0.428 57 N N 0.112 118.861 118.700 0.083 0.000 2.109 57 N HA -0.073 4.669 4.740 0.003 0.000 0.188 57 N C 1.536 177.064 175.510 0.031 0.000 1.034 57 N CA 0.545 53.618 53.050 0.038 0.000 0.846 57 N CB 0.111 38.610 38.487 0.020 0.000 1.010 57 N HN -0.038 nan 8.380 nan 0.000 0.425 58 I N 1.999 122.600 120.570 0.051 0.000 2.194 58 I HA -0.316 3.856 4.170 0.003 0.000 0.246 58 I C 2.609 178.731 176.117 0.008 0.000 1.093 58 I CA 1.442 62.775 61.300 0.056 0.000 1.355 58 I CB -1.657 36.425 38.000 0.136 0.000 1.046 58 I HN 0.501 nan 8.210 nan 0.000 0.413 59 Q N 0.413 120.187 119.800 -0.043 0.000 2.119 59 Q HA -0.245 4.097 4.340 0.003 0.000 0.201 59 Q C 1.978 177.883 176.000 -0.158 0.000 0.972 59 Q CA 1.918 57.530 55.803 -0.318 0.000 0.847 59 Q CB -0.260 28.184 28.738 -0.490 0.000 0.903 59 Q HN 0.525 nan 8.270 nan 0.000 0.433 60 D N -0.063 120.296 120.400 -0.068 0.000 2.149 60 D HA -0.169 4.472 4.640 0.003 0.000 0.201 60 D C 1.752 178.036 176.300 -0.027 0.000 0.972 60 D CA 0.945 54.920 54.000 -0.042 0.000 0.835 60 D CB 0.096 40.885 40.800 -0.018 0.000 0.966 60 D HN 0.429 nan 8.370 nan 0.000 0.476 61 Q N 0.078 119.870 119.800 -0.013 0.000 2.061 61 Q HA -0.146 4.196 4.340 0.003 0.000 0.204 61 Q C 2.530 178.550 176.000 0.034 0.000 0.984 61 Q CA 1.261 57.070 55.803 0.010 0.000 0.846 61 Q CB 0.009 28.758 28.738 0.019 0.000 0.902 61 Q HN 0.381 nan 8.270 nan 0.000 0.421 62 I N 0.746 121.332 120.570 0.027 0.000 2.208 62 I HA -0.294 3.878 4.170 0.003 0.000 0.245 62 I C 2.037 178.160 176.117 0.011 0.000 1.097 62 I CA 1.355 62.700 61.300 0.075 0.000 1.363 62 I CB -0.187 37.821 38.000 0.013 0.000 1.051 62 I HN 0.229 nan 8.210 nan 0.000 0.413 63 E N -0.036 120.145 120.200 -0.031 0.000 2.072 63 E HA -0.143 4.208 4.350 0.003 0.000 0.190 63 E C 2.159 178.738 176.600 -0.035 0.000 0.982 63 E CA 1.650 58.028 56.400 -0.037 0.000 0.803 63 E CB -0.265 29.409 29.700 -0.044 0.000 0.755 63 E HN 0.445 nan 8.360 nan 0.000 0.453 64 T N 2.209 116.744 114.554 -0.031 0.000 2.635 64 T HA -0.174 4.178 4.350 0.003 0.000 0.267 64 T C 1.910 176.576 174.700 -0.055 0.000 1.040 64 T CA 1.078 63.156 62.100 -0.037 0.000 1.156 64 T CB -0.130 68.721 68.868 -0.027 0.000 0.863 64 T HN 0.083 nan 8.240 nan 0.000 0.430 65 I N 1.241 121.775 120.570 -0.060 0.000 2.315 65 I HA -0.089 4.083 4.170 0.003 0.000 0.248 65 I C 2.635 178.636 176.117 -0.193 0.000 1.117 65 I CA 1.076 62.298 61.300 -0.129 0.000 1.404 65 I CB -1.290 36.626 38.000 -0.140 0.000 1.071 65 I HN 0.197 nan 8.210 nan 0.000 0.419 66 S N 0.555 116.167 115.700 -0.147 0.000 2.368 66 S HA -0.229 4.243 4.470 0.003 0.000 0.225 66 S C 1.720 176.274 174.600 -0.075 0.000 1.030 66 S CA 1.790 59.907 58.200 -0.139 0.000 0.999 66 S CB -0.244 62.912 63.200 -0.073 0.000 0.844 66 S HN 0.469 nan 8.310 nan 0.000 0.459 67 D N 1.063 121.443 120.400 -0.032 0.000 2.097 67 D HA -0.020 4.622 4.640 0.003 0.000 0.197 67 D C 1.883 178.219 176.300 0.061 0.000 0.984 67 D CA 0.856 54.884 54.000 0.046 0.000 0.826 67 D CB -0.216 40.581 40.800 -0.004 0.000 0.973 67 D HN 0.275 nan 8.370 nan 0.000 0.460 68 L N -0.026 121.172 121.223 -0.042 0.000 1.989 68 L HA -0.184 4.158 4.340 0.003 0.000 0.211 68 L C 2.713 179.542 176.870 -0.069 0.000 1.071 68 L CA 0.866 55.674 54.840 -0.054 0.000 0.749 68 L CB -0.580 41.424 42.059 -0.092 0.000 0.890 68 L HN 0.163 nan 8.230 nan 0.000 0.431 69 L N -0.304 120.804 121.223 -0.191 0.000 2.013 69 L HA -0.203 4.139 4.340 0.003 0.000 0.212 69 L C 2.651 179.461 176.870 -0.101 0.000 1.073 69 L CA 1.588 56.224 54.840 -0.340 0.000 0.753 69 L CB -1.180 40.463 42.059 -0.693 0.000 0.890 69 L HN 0.398 nan 8.230 nan 0.000 0.432 70 G N -1.680 107.106 108.800 -0.023 0.000 2.485 70 G HA2 -0.274 3.687 3.960 0.003 0.000 0.221 70 G HA3 -0.274 3.687 3.960 0.003 0.000 0.221 70 G C 0.908 175.772 174.900 -0.060 0.000 1.115 70 G CA 0.863 45.992 45.100 0.048 0.000 0.751 70 G HN 0.493 nan 8.290 nan 0.000 0.567 71 H N -0.457 118.568 119.070 -0.074 0.000 2.672 71 H HA 0.291 4.845 4.556 -0.003 0.000 0.277 71 H C 1.221 176.254 175.328 -0.492 0.000 1.074 71 H CA -0.143 55.801 56.048 -0.175 0.000 1.173 71 H CB 0.400 30.174 29.762 0.020 0.000 1.558 71 H HN 0.322 nan 8.280 nan 0.000 0.539 72 S N -0.178 115.384 115.700 -0.229 0.000 2.560 72 S HA -0.093 4.379 4.470 0.003 0.000 0.284 72 S C 1.502 175.847 174.600 -0.424 0.000 1.327 72 S CA -0.383 57.710 58.200 -0.178 0.000 1.055 72 S CB 1.548 64.799 63.200 0.085 0.000 0.868 72 S HN 0.380 nan 8.310 nan 0.000 0.506 73 Q N 2.728 122.387 119.800 -0.235 0.000 2.014 73 Q HA -0.168 4.174 4.340 0.003 0.000 0.207 73 Q C 2.460 178.398 176.000 -0.104 0.000 0.993 73 Q CA 2.747 58.464 55.803 -0.143 0.000 0.850 73 Q CB -0.683 28.055 28.738 0.000 0.000 0.916 73 Q HN 1.069 nan 8.270 nan 0.000 0.417 74 S N 0.054 115.713 115.700 -0.070 0.000 2.400 74 S HA -0.261 4.211 4.470 0.003 0.000 0.234 74 S C 1.821 176.352 174.600 -0.114 0.000 1.049 74 S CA 1.498 59.651 58.200 -0.078 0.000 1.039 74 S CB -0.738 62.397 63.200 -0.109 0.000 0.856 74 S HN 0.401 nan 8.310 nan 0.000 0.465 75 L N 0.572 121.691 121.223 -0.173 0.000 2.017 75 L HA 0.006 4.348 4.340 0.003 0.000 0.208 75 L C 2.325 179.183 176.870 -0.020 0.000 1.073 75 L CA 1.685 56.402 54.840 -0.204 0.000 0.745 75 L CB -1.070 40.878 42.059 -0.184 0.000 0.894 75 L HN 0.219 nan 8.230 nan 0.000 0.432 76 Y N 0.676 120.958 120.300 -0.030 0.000 2.053 76 Y HA -0.282 4.272 4.550 0.007 0.000 0.277 76 Y C 2.517 178.400 175.900 -0.029 0.000 1.159 76 Y CA 1.430 59.514 58.100 -0.027 0.000 1.125 76 Y CB -1.536 36.920 38.460 -0.007 0.000 0.969 76 Y HN 0.315 nan 8.280 nan 0.000 0.492 77 D N -1.362 119.137 120.400 0.166 0.000 2.158 77 D HA -0.251 4.391 4.640 0.003 0.000 0.197 77 D C 2.024 178.349 176.300 0.042 0.000 0.995 77 D CA 1.706 55.752 54.000 0.078 0.000 0.846 77 D CB -0.911 39.924 40.800 0.058 0.000 0.941 77 D HN 0.485 nan 8.370 nan 0.000 0.456 78 Y N 0.915 121.169 120.300 -0.078 0.000 2.220 78 Y HA -0.021 4.530 4.550 0.002 0.000 0.291 78 Y C 1.968 177.814 175.900 -0.091 0.000 1.129 78 Y CA 1.015 59.045 58.100 -0.117 0.000 1.161 78 Y CB -0.284 38.044 38.460 -0.219 0.000 0.997 78 Y HN -0.070 nan 8.280 nan 0.000 0.522 79 L N 0.776 121.928 121.223 -0.117 0.000 2.131 79 L HA -0.220 4.122 4.340 0.003 0.000 0.210 79 L C 2.694 179.468 176.870 -0.159 0.000 1.092 79 L CA 2.020 56.774 54.840 -0.143 0.000 0.759 79 L CB -0.453 41.617 42.059 0.018 0.000 0.903 79 L HN 0.360 nan 8.230 nan 0.000 0.435 80 R N 0.107 120.538 120.500 -0.115 0.000 2.105 80 R HA 0.027 4.369 4.340 0.003 0.000 0.214 80 R C 0.847 177.072 176.300 -0.125 0.000 1.091 80 R CA 0.415 56.458 56.100 -0.096 0.000 1.007 80 R CB 0.044 30.312 30.300 -0.054 0.000 0.912 80 R HN 0.148 nan 8.270 nan 0.000 0.450 81 E N 2.714 122.830 120.200 -0.139 0.000 2.489 81 E HA 0.267 4.618 4.350 0.003 0.000 0.232 81 E C -2.282 174.199 176.600 -0.199 0.000 0.990 81 E CA -2.775 53.547 56.400 -0.131 0.000 0.768 81 E CB 1.668 31.329 29.700 -0.065 0.000 1.270 81 E HN 0.159 nan 8.360 nan 0.000 0.423 82 P HA 0.012 nan 4.420 nan 0.000 0.226 82 P C 0.001 177.245 177.300 -0.094 0.000 1.783 82 P CA 0.040 62.874 63.100 -0.443 0.000 0.980 82 P CB -0.011 31.363 31.700 -0.544 0.000 1.967 83 S N 1.966 117.659 115.700 -0.012 0.000 2.401 83 S HA 0.169 4.641 4.470 0.003 0.000 0.249 83 S C 1.232 175.873 174.600 0.068 0.000 1.237 83 S CA 0.054 58.267 58.200 0.022 0.000 1.000 83 S CB 0.233 63.439 63.200 0.011 0.000 1.013 83 S HN 0.205 nan 8.310 nan 0.000 0.494 84 K N -1.032 119.393 120.400 0.041 0.000 2.373 84 K HA 0.579 4.901 4.320 0.003 0.000 0.200 84 K C 1.267 177.878 176.600 0.018 0.000 1.054 84 K CA 0.463 56.770 56.287 0.034 0.000 1.065 84 K CB -0.100 32.412 32.500 0.019 0.000 0.886 84 K HN 0.466 nan 8.250 nan 0.000 0.546 85 A N 0.890 123.722 122.820 0.020 0.000 1.984 85 A HA 0.092 4.414 4.320 0.003 0.000 0.214 85 A C 1.594 179.185 177.584 0.010 0.000 1.173 85 A CA 0.691 52.733 52.037 0.008 0.000 0.673 85 A CB -0.358 18.646 19.000 0.006 0.000 0.830 85 A HN 0.252 nan 8.150 nan 0.000 0.453 86 N N -0.185 118.538 118.700 0.039 0.000 2.290 86 N HA -0.041 4.701 4.740 0.003 0.000 0.179 86 N C 1.546 177.080 175.510 0.040 0.000 1.016 86 N CA 0.754 53.838 53.050 0.057 0.000 0.871 86 N CB -0.370 38.173 38.487 0.094 0.000 0.987 86 N HN 0.338 nan 8.380 nan 0.000 0.431 87 L N 1.503 122.762 121.223 0.059 0.000 1.943 87 L HA -0.157 4.185 4.340 0.003 0.000 0.215 87 L C 1.965 178.738 176.870 -0.162 0.000 1.074 87 L CA 1.865 56.618 54.840 -0.145 0.000 0.759 87 L CB -1.430 40.577 42.059 -0.086 0.000 0.888 87 L HN 0.112 nan 8.230 nan 0.000 0.433 88 T N -0.009 114.494 114.554 -0.085 0.000 2.718 88 T HA -0.273 4.078 4.350 0.003 0.000 0.266 88 T C 1.858 176.511 174.700 -0.079 0.000 1.033 88 T CA 2.304 64.361 62.100 -0.072 0.000 1.151 88 T CB -0.473 68.373 68.868 -0.036 0.000 0.853 88 T HN 0.347 nan 8.240 nan 0.000 0.466 89 I N -0.128 120.395 120.570 -0.079 0.000 2.333 89 I HA -0.049 4.123 4.170 0.003 0.000 0.246 89 I C 2.184 178.232 176.117 -0.115 0.000 1.106 89 I CA 0.401 61.660 61.300 -0.068 0.000 1.411 89 I CB -0.387 37.587 38.000 -0.044 0.000 1.082 89 I HN 0.146 nan 8.210 nan 0.000 0.420 90 L N 1.252 122.348 121.223 -0.211 0.000 1.944 90 L HA -0.278 4.063 4.340 0.003 0.000 0.218 90 L C 2.391 179.032 176.870 -0.381 0.000 1.075 90 L CA 2.027 56.624 54.840 -0.405 0.000 0.767 90 L CB -0.970 40.707 42.059 -0.636 0.000 0.890 90 L HN 0.256 nan 8.230 nan 0.000 0.434 91 E N -0.507 119.500 120.200 -0.323 0.000 2.068 91 E HA -0.322 4.030 4.350 0.003 0.000 0.207 91 E C 1.989 178.565 176.600 -0.039 0.000 1.032 91 E CA 1.860 58.158 56.400 -0.170 0.000 0.839 91 E CB -0.340 29.280 29.700 -0.132 0.000 0.758 91 E HN 0.545 nan 8.360 nan 0.000 0.457 92 N N -0.223 118.453 118.700 -0.039 0.000 2.094 92 N HA -0.177 4.565 4.740 0.003 0.000 0.191 92 N C 1.638 177.174 175.510 0.043 0.000 1.023 92 N CA 1.286 54.339 53.050 0.006 0.000 0.857 92 N CB -0.078 38.406 38.487 -0.005 0.000 1.013 92 N HN 0.117 nan 8.380 nan 0.000 0.426 93 M N -0.991 118.636 119.600 0.046 0.000 2.064 93 M HA -0.115 4.367 4.480 0.003 0.000 0.260 93 M C 1.648 178.089 176.300 0.235 0.000 1.073 93 M CA 1.156 56.528 55.300 0.119 0.000 1.124 93 M CB -1.339 31.337 32.600 0.128 0.000 1.326 93 M HN 0.254 nan 8.290 nan 0.000 0.410 94 W N 0.838 122.095 121.300 -0.071 0.000 2.342 94 W HA -0.093 4.567 4.660 0.000 0.000 0.297 94 W C 2.706 179.195 176.519 -0.050 0.000 1.213 94 W CA 1.172 58.472 57.345 -0.074 0.000 1.251 94 W CB -1.662 27.750 29.460 -0.080 0.000 1.136 94 W HN 0.250 nan 8.180 nan 0.000 0.526 95 S N -0.138 115.679 115.700 0.194 0.000 2.399 95 S HA -0.149 4.323 4.470 0.003 0.000 0.231 95 S C 1.851 176.500 174.600 0.082 0.000 1.022 95 S CA 1.619 59.895 58.200 0.126 0.000 0.983 95 S CB -0.462 62.800 63.200 0.103 0.000 0.803 95 S HN 0.206 nan 8.310 nan 0.000 0.480 96 S N 0.856 116.596 115.700 0.067 0.000 2.453 96 S HA 0.041 4.513 4.470 0.003 0.000 0.231 96 S C 1.782 176.377 174.600 -0.008 0.000 1.005 96 S CA 0.414 58.634 58.200 0.033 0.000 0.949 96 S CB -0.134 63.086 63.200 0.032 0.000 0.774 96 S HN 0.315 nan 8.310 nan 0.000 0.510 97 V N 1.644 121.544 119.914 -0.024 0.000 2.535 97 V HA -0.002 4.120 4.120 0.003 0.000 0.246 97 V C 2.638 178.664 176.094 -0.113 0.000 1.045 97 V CA 1.388 63.634 62.300 -0.090 0.000 1.058 97 V CB -0.925 30.793 31.823 -0.176 0.000 0.689 97 V HN 0.526 nan 8.190 nan 0.000 0.461 98 A N 0.937 123.697 122.820 -0.100 0.000 1.873 98 A HA -0.237 4.084 4.320 0.003 0.000 0.215 98 A C 2.340 179.649 177.584 -0.458 0.000 1.186 98 A CA 1.985 53.928 52.037 -0.158 0.000 0.616 98 A CB -0.546 18.453 19.000 -0.001 0.000 0.823 98 A HN 0.554 nan 8.150 nan 0.000 0.442 99 R N -0.366 119.993 120.500 -0.235 0.000 2.280 99 R HA -0.034 4.308 4.340 0.003 0.000 0.207 99 R C 1.627 177.821 176.300 -0.175 0.000 1.043 99 R CA 1.421 57.404 56.100 -0.195 0.000 1.006 99 R CB -0.314 30.052 30.300 0.109 0.000 0.885 99 R HN 0.606 nan 8.270 nan 0.000 0.467 100 N N -0.520 118.089 118.700 -0.152 0.000 2.432 100 N HA -0.044 4.698 4.740 0.003 0.000 0.174 100 N C 0.921 176.373 175.510 -0.097 0.000 1.037 100 N CA 0.397 53.397 53.050 -0.082 0.000 0.892 100 N CB 0.437 38.897 38.487 -0.044 0.000 1.049 100 N HN 0.252 nan 8.380 nan 0.000 0.442 101 Q N 0.747 120.472 119.800 -0.124 0.000 2.396 101 Q HA 0.134 4.476 4.340 0.003 0.000 0.209 101 Q C 0.415 176.307 176.000 -0.180 0.000 0.906 101 Q CA 0.205 55.975 55.803 -0.055 0.000 0.927 101 Q CB 0.611 29.440 28.738 0.151 0.000 1.069 101 Q HN 0.240 nan 8.270 nan 0.000 0.523 102 K N -0.687 119.477 120.400 -0.393 0.000 3.564 102 K HA -0.226 4.096 4.320 0.003 0.000 0.278 102 K C 1.050 177.308 176.600 -0.570 0.000 1.048 102 K CA 1.503 57.466 56.287 -0.540 0.000 1.109 102 K CB -1.682 30.606 32.500 -0.352 0.000 1.405 102 K HN 0.277 nan 8.250 nan 0.000 0.452 103 L N -2.133 118.798 121.223 -0.487 0.000 2.628 103 L HA 0.309 4.651 4.340 0.003 0.000 0.229 103 L C -0.139 176.405 176.870 -0.543 0.000 1.137 103 L CA -0.035 54.503 54.840 -0.503 0.000 0.909 103 L CB 0.114 41.987 42.059 -0.309 0.000 1.137 103 L HN 0.023 nan 8.230 nan 0.000 0.470 104 Y N -0.029 120.221 120.300 -0.083 0.000 2.369 104 Y HA 0.417 4.970 4.550 0.004 0.000 0.337 104 Y C 1.215 177.172 175.900 0.096 0.000 0.961 104 Y CA -0.763 57.336 58.100 -0.003 0.000 1.186 104 Y CB 1.277 39.708 38.460 -0.049 0.000 1.139 104 Y HN -0.061 nan 8.280 nan 0.000 0.494 105 K N 1.511 122.045 120.400 0.223 0.000 2.103 105 K HA -0.168 4.154 4.320 0.003 0.000 0.207 105 K C 0.322 177.048 176.600 0.210 0.000 1.048 105 K CA 1.459 57.877 56.287 0.219 0.000 0.930 105 K CB 0.222 32.816 32.500 0.157 0.000 0.716 105 K HN 0.657 nan 8.250 nan 0.000 0.444 106 Q N -0.306 119.611 119.800 0.196 0.000 2.353 106 Q HA 0.432 4.773 4.340 0.003 0.000 0.275 106 Q C -1.849 174.233 176.000 0.137 0.000 1.029 106 Q CA -0.453 55.446 55.803 0.159 0.000 0.848 106 Q CB 1.888 30.700 28.738 0.123 0.000 1.390 106 Q HN 0.012 nan 8.270 nan 0.000 0.401 107 I N 2.562 123.209 120.570 0.129 0.000 2.533 107 I HA 0.592 4.764 4.170 0.003 0.000 0.290 107 I C -0.810 175.451 176.117 0.239 0.000 1.056 107 I CA -0.673 60.683 61.300 0.095 0.000 1.057 107 I CB 2.083 40.084 38.000 0.002 0.000 1.240 107 I HN 0.457 nan 8.210 nan 0.000 0.423 108 R N 4.599 125.259 120.500 0.267 0.000 2.651 108 R HA 0.466 4.808 4.340 0.003 0.000 0.278 108 R C -1.717 174.867 176.300 0.473 0.000 1.010 108 R CA -0.812 55.489 56.100 0.334 0.000 0.896 108 R CB 3.137 33.550 30.300 0.189 0.000 1.211 108 R HN 0.437 nan 8.270 nan 0.000 0.456 109 F N 3.747 123.880 119.950 0.304 0.000 2.411 109 F HA 0.448 4.975 4.527 0.001 0.000 0.352 109 F C -1.326 174.579 175.800 0.175 0.000 1.123 109 F CA -0.851 57.302 58.000 0.256 0.000 1.044 109 F CB 0.760 39.843 39.000 0.139 0.000 1.135 109 F HN 0.209 nan 8.300 nan 0.000 0.461 110 L N 5.126 126.132 121.223 -0.360 0.000 2.331 110 L HA 0.365 4.706 4.340 0.003 0.000 0.275 110 L C -0.254 176.259 176.870 -0.594 0.000 1.022 110 L CA -0.813 53.839 54.840 -0.313 0.000 0.812 110 L CB 1.173 43.155 42.059 -0.128 0.000 1.257 110 L HN 0.641 nan 8.230 nan 0.000 0.435 111 D N -1.134 119.112 120.400 -0.255 0.000 2.398 111 D HA 0.112 4.754 4.640 0.003 0.000 0.247 111 D C 1.095 177.483 176.300 0.146 0.000 1.227 111 D CA 0.086 54.054 54.000 -0.054 0.000 0.980 111 D CB 0.154 41.019 40.800 0.107 0.000 1.106 111 D HN 0.691 nan 8.370 nan 0.000 0.493 112 T N -3.207 111.482 114.554 0.225 0.000 2.929 112 T HA -0.171 4.181 4.350 0.003 0.000 0.271 112 T C 1.575 176.464 174.700 0.316 0.000 1.085 112 T CA 1.137 63.449 62.100 0.354 0.000 1.125 112 T CB -0.637 68.360 68.868 0.215 0.000 0.874 112 T HN 0.480 nan 8.240 nan 0.000 0.494 113 S N 0.577 116.383 115.700 0.176 0.000 2.605 113 S HA 0.437 4.909 4.470 0.003 0.000 0.217 113 S C 1.688 176.246 174.600 -0.071 0.000 0.958 113 S CA 0.203 58.465 58.200 0.103 0.000 0.919 113 S CB -0.805 62.417 63.200 0.037 0.000 0.780 113 S HN 1.143 nan 8.310 nan 0.000 0.507 114 G N 0.683 109.391 108.800 -0.154 0.000 2.176 114 G HA2 -0.221 3.741 3.960 0.003 0.000 0.252 114 G HA3 -0.221 3.741 3.960 0.003 0.000 0.252 114 G C 0.006 174.599 174.900 -0.511 0.000 1.024 114 G CA 0.291 44.885 45.100 -0.842 0.000 0.755 114 G HN 0.629 nan 8.290 nan 0.000 0.507 115 T N 1.169 115.582 114.554 -0.234 0.000 2.749 115 T HA 0.444 4.796 4.350 0.003 0.000 0.287 115 T C 0.328 174.981 174.700 -0.079 0.000 0.970 115 T CA -0.465 61.550 62.100 -0.143 0.000 0.980 115 T CB 1.192 70.023 68.868 -0.063 0.000 0.924 115 T HN 0.411 nan 8.240 nan 0.000 0.456 116 E N 2.925 123.086 120.200 -0.066 0.000 2.493 116 E HA -0.012 4.340 4.350 0.003 0.000 0.255 116 E C 0.697 177.330 176.600 0.056 0.000 0.999 116 E CA -0.065 56.337 56.400 0.003 0.000 0.934 116 E CB 0.559 30.265 29.700 0.010 0.000 0.940 116 E HN 0.349 nan 8.360 nan 0.000 0.473 117 K N 1.502 121.985 120.400 0.139 0.000 2.348 117 K HA 0.148 4.469 4.320 0.003 0.000 0.194 117 K C 0.029 176.638 176.600 0.014 0.000 1.052 117 K CA 0.311 56.688 56.287 0.150 0.000 1.004 117 K CB 0.987 33.693 32.500 0.344 0.000 0.873 117 K HN 0.224 nan 8.250 nan 0.000 0.523 118 V N 1.425 121.361 119.914 0.036 0.000 2.733 118 V HA 0.404 4.526 4.120 0.003 0.000 0.306 118 V C -0.825 175.310 176.094 0.068 0.000 1.084 118 V CA -1.008 61.254 62.300 -0.064 0.000 0.905 118 V CB 2.591 34.233 31.823 -0.301 0.000 1.010 118 V HN 0.076 nan 8.190 nan 0.000 0.424 119 R N 4.836 125.369 120.500 0.056 0.000 2.625 119 R HA 0.523 4.865 4.340 0.003 0.000 0.286 119 R C -1.669 174.691 176.300 0.099 0.000 1.406 119 R CA -0.506 55.653 56.100 0.098 0.000 1.052 119 R CB 0.842 31.183 30.300 0.068 0.000 1.203 119 R HN 0.595 nan 8.270 nan 0.000 0.502 120 I N 3.510 124.170 120.570 0.151 0.000 2.385 120 I HA 0.374 4.546 4.170 0.003 0.000 0.294 120 I C 0.146 176.350 176.117 0.146 0.000 0.988 120 I CA -0.523 60.866 61.300 0.149 0.000 1.265 120 I CB 1.518 39.640 38.000 0.203 0.000 1.388 120 I HN 0.474 nan 8.210 nan 0.000 0.480 121 K N 5.080 125.561 120.400 0.135 0.000 2.316 121 K HA 0.482 4.804 4.320 0.003 0.000 0.251 121 K C -1.486 175.231 176.600 0.195 0.000 0.934 121 K CA -0.754 55.619 56.287 0.143 0.000 0.802 121 K CB 2.844 35.398 32.500 0.090 0.000 1.171 121 K HN 0.444 nan 8.250 nan 0.000 0.426 122 Y N 1.074 121.418 120.300 0.073 0.000 2.499 122 Y HA 0.325 4.877 4.550 0.004 0.000 0.347 122 Y C -1.500 174.439 175.900 0.065 0.000 0.987 122 Y CA -0.930 57.210 58.100 0.066 0.000 1.044 122 Y CB 1.865 40.371 38.460 0.076 0.000 1.245 122 Y HN 0.511 nan 8.280 nan 0.000 0.461 123 D N 5.349 125.232 120.400 -0.862 0.000 2.469 123 D HA 0.085 4.726 4.640 0.003 0.000 0.251 123 D C 0.018 175.886 176.300 -0.720 0.000 1.173 123 D CA -0.530 53.137 54.000 -0.554 0.000 0.882 123 D CB 0.383 41.004 40.800 -0.298 0.000 1.129 123 D HN 0.542 nan 8.370 nan 0.000 0.549 124 F N 3.514 123.160 119.950 -0.507 0.000 2.604 124 F HA 0.180 4.709 4.527 0.003 0.000 0.298 124 F C 1.451 177.173 175.800 -0.130 0.000 1.131 124 F CA 0.454 58.295 58.000 -0.265 0.000 1.457 124 F CB 0.146 39.121 39.000 -0.041 0.000 1.095 124 F HN 0.136 nan 8.300 nan 0.000 0.574 125 K N 0.503 120.413 120.400 -0.817 0.000 2.057 125 K HA -0.098 4.224 4.320 0.003 0.000 0.206 125 K C 2.197 178.590 176.600 -0.344 0.000 1.050 125 K CA 2.012 57.898 56.287 -0.668 0.000 0.935 125 K CB -0.307 31.916 32.500 -0.462 0.000 0.715 125 K HN 0.510 nan 8.250 nan 0.000 0.439 126 T N -3.709 110.677 114.554 -0.281 0.000 3.015 126 T HA 0.096 4.448 4.350 0.003 0.000 0.250 126 T C 0.675 175.289 174.700 -0.143 0.000 1.057 126 T CA 0.274 62.269 62.100 -0.174 0.000 1.066 126 T CB 0.224 69.004 68.868 -0.146 0.000 0.959 126 T HN 0.022 nan 8.240 nan 0.000 0.488 127 S N 0.676 116.229 115.700 -0.244 0.000 3.672 127 S HA -0.101 4.371 4.470 0.003 0.000 0.319 127 S C -0.280 174.310 174.600 -0.016 0.000 1.151 127 S CA 0.535 58.653 58.200 -0.137 0.000 0.911 127 S CB -2.305 60.967 63.200 0.120 0.000 0.939 127 S HN 0.783 nan 8.310 nan 0.000 0.524 128 I N -0.134 120.350 120.570 -0.143 0.000 2.377 128 I HA 0.847 5.019 4.170 0.003 0.000 0.293 128 I C 0.213 176.357 176.117 0.045 0.000 0.987 128 I CA -1.182 60.117 61.300 -0.001 0.000 1.185 128 I CB 1.325 39.312 38.000 -0.021 0.000 1.341 128 I HN 0.213 nan 8.210 nan 0.000 0.455 129 A N 3.928 126.876 122.820 0.213 0.000 2.317 129 A HA 0.987 5.309 4.320 0.003 0.000 0.327 129 A C 0.089 177.754 177.584 0.134 0.000 1.178 129 A CA -0.144 52.046 52.037 0.254 0.000 0.817 129 A CB 0.886 20.076 19.000 0.317 0.000 1.189 129 A HN 1.122 nan 8.150 nan 0.000 0.489 130 G N 1.321 110.188 108.800 0.111 0.000 2.673 130 G HA2 0.651 4.613 3.960 0.003 0.000 0.292 130 G HA3 0.651 4.613 3.960 0.003 0.000 0.292 130 G C -3.506 171.433 174.900 0.065 0.000 1.450 130 G CA -1.016 44.127 45.100 0.073 0.000 0.837 130 G HN 0.493 nan 8.290 nan 0.000 0.505 131 P HA 0.326 nan 4.420 nan 0.000 0.271 131 P C 0.144 177.459 177.300 0.025 0.000 1.218 131 P CA -0.110 63.007 63.100 0.028 0.000 0.780 131 P CB 1.591 33.289 31.700 -0.003 0.000 0.901 132 S N 1.452 117.168 115.700 0.027 0.000 2.632 132 S HA 0.291 4.763 4.470 0.003 0.000 0.271 132 S C 1.082 175.688 174.600 0.011 0.000 1.260 132 S CA -0.585 57.629 58.200 0.023 0.000 1.010 132 S CB -0.009 63.210 63.200 0.031 0.000 0.965 132 S HN 0.323 nan 8.310 nan 0.000 0.534 133 L N 2.017 123.245 121.223 0.009 0.000 2.513 133 L HA 0.340 4.682 4.340 0.003 0.000 0.222 133 L C -0.341 176.533 176.870 0.006 0.000 1.096 133 L CA 0.030 54.872 54.840 0.004 0.000 0.857 133 L CB -0.027 42.034 42.059 0.003 0.000 1.026 133 L HN 0.509 nan 8.230 nan 0.000 0.469 134 I N 1.667 122.243 120.570 0.009 0.000 2.347 134 I HA 0.119 4.291 4.170 0.003 0.000 0.294 134 I C -0.197 175.926 176.117 0.010 0.000 1.090 134 I CA 0.296 61.601 61.300 0.008 0.000 1.314 134 I CB 0.052 38.058 38.000 0.010 0.000 1.423 134 I HN -0.055 nan 8.210 nan 0.000 0.503 135 L N 7.328 128.555 121.223 0.006 0.000 2.325 135 L HA 0.685 5.026 4.340 0.003 0.000 0.278 135 L C 0.049 176.915 176.870 -0.008 0.000 1.023 135 L CA -0.856 53.986 54.840 0.005 0.000 0.811 135 L CB 1.360 43.425 42.059 0.009 0.000 1.249 135 L HN 0.525 nan 8.230 nan 0.000 0.431 136 R N 0.576 121.065 120.500 -0.019 0.000 2.744 136 R HA 0.314 4.656 4.340 0.003 0.000 0.279 136 R C -1.123 175.131 176.300 -0.078 0.000 0.977 136 R CA -0.899 55.177 56.100 -0.040 0.000 0.906 136 R CB 2.190 32.471 30.300 -0.032 0.000 1.197 136 R HN 0.536 nan 8.270 nan 0.000 0.463 137 D N 1.440 121.782 120.400 -0.097 0.000 2.382 137 D HA 0.061 4.702 4.640 0.003 0.000 0.245 137 D C -0.203 175.979 176.300 -0.197 0.000 1.120 137 D CA 0.236 54.141 54.000 -0.157 0.000 0.890 137 D CB 0.894 41.614 40.800 -0.133 0.000 1.201 137 D HN 0.370 nan 8.370 nan 0.000 0.433 138 K N 1.318 121.523 120.400 -0.325 0.000 2.582 138 K HA 0.031 4.352 4.320 0.003 0.000 0.204 138 K C 1.377 177.645 176.600 -0.553 0.000 1.221 138 K CA -0.010 56.059 56.287 -0.362 0.000 1.048 138 K CB 0.481 32.797 32.500 -0.307 0.000 1.011 138 K HN 0.385 nan 8.250 nan 0.000 0.597 139 S N 0.530 115.846 115.700 -0.639 0.000 2.528 139 S HA -0.128 4.344 4.470 0.003 0.000 0.244 139 S C 1.971 176.445 174.600 -0.210 0.000 0.982 139 S CA 1.023 58.872 58.200 -0.585 0.000 0.953 139 S CB -0.274 62.704 63.200 -0.370 0.000 0.754 139 S HN 0.297 nan 8.310 nan 0.000 0.529 140 A N 2.704 125.394 122.820 -0.217 0.000 1.855 140 A HA 0.026 4.348 4.320 0.003 0.000 0.215 140 A C 1.433 178.918 177.584 -0.164 0.000 1.191 140 A CA 0.453 52.404 52.037 -0.143 0.000 0.613 140 A CB -0.337 18.590 19.000 -0.123 0.000 0.829 140 A HN 0.409 nan 8.150 nan 0.000 0.442 141 R N 0.519 120.850 120.500 -0.282 0.000 2.698 141 R HA 0.061 4.403 4.340 0.003 0.000 0.266 141 R C 0.715 176.766 176.300 -0.415 0.000 1.026 141 R CA -0.058 55.807 56.100 -0.391 0.000 1.102 141 R CB 0.047 29.923 30.300 -0.707 0.000 0.978 141 R HN 0.441 nan 8.270 nan 0.000 0.436 142 E N 2.007 122.018 120.200 -0.315 0.000 2.072 142 E HA -0.175 4.177 4.350 0.003 0.000 0.191 142 E C 1.867 178.161 176.600 -0.510 0.000 0.985 142 E CA 1.579 57.843 56.400 -0.227 0.000 0.801 142 E CB -0.477 29.253 29.700 0.050 0.000 0.750 142 E HN 0.708 nan 8.360 nan 0.000 0.452 143 Y N -0.149 119.609 120.300 -0.904 0.000 2.256 143 Y HA -0.171 4.381 4.550 0.002 0.000 0.288 143 Y C 2.175 177.744 175.900 -0.552 0.000 1.155 143 Y CA 0.824 58.069 58.100 -1.424 0.000 1.203 143 Y CB -1.201 36.085 38.460 -1.957 0.000 0.980 143 Y HN -0.000 nan 8.280 nan 0.000 0.530 144 F N 1.981 121.556 119.950 -0.625 0.000 2.134 144 F HA -0.097 4.432 4.527 0.003 0.000 0.299 144 F C 1.955 177.599 175.800 -0.260 0.000 1.097 144 F CA 1.873 59.643 58.000 -0.383 0.000 1.264 144 F CB -0.347 38.343 39.000 -0.517 0.000 1.001 144 F HN -0.017 nan 8.300 nan 0.000 0.479 145 K N -0.615 119.614 120.400 -0.285 0.000 2.057 145 K HA -0.229 4.093 4.320 0.003 0.000 0.207 145 K C 2.066 178.583 176.600 -0.138 0.000 1.049 145 K CA 1.950 58.090 56.287 -0.244 0.000 0.931 145 K CB -0.971 31.464 32.500 -0.107 0.000 0.714 145 K HN 0.474 nan 8.250 nan 0.000 0.440 146 Y N 1.260 121.425 120.300 -0.225 0.000 2.040 146 Y HA -0.403 4.148 4.550 0.002 0.000 0.275 146 Y C 2.346 178.197 175.900 -0.083 0.000 1.171 146 Y CA 1.353 59.393 58.100 -0.100 0.000 1.123 146 Y CB -0.270 38.139 38.460 -0.085 0.000 0.963 146 Y HN 0.134 nan 8.280 nan 0.000 0.493 147 A N 0.690 123.583 122.820 0.122 0.000 1.909 147 A HA -0.386 3.935 4.320 0.003 0.000 0.221 147 A C 1.988 179.659 177.584 0.145 0.000 1.223 147 A CA 2.340 54.427 52.037 0.083 0.000 0.658 147 A CB -1.113 17.829 19.000 -0.097 0.000 0.831 147 A HN 0.686 nan 8.150 nan 0.000 0.462 148 Q N 0.235 119.946 119.800 -0.147 0.000 2.007 148 Q HA -0.248 4.094 4.340 0.003 0.000 0.214 148 Q C 2.114 178.135 176.000 0.036 0.000 1.031 148 Q CA 2.143 57.898 55.803 -0.080 0.000 0.886 148 Q CB -1.478 27.134 28.738 -0.209 0.000 0.992 148 Q HN 0.868 nan 8.270 nan 0.000 0.415 149 S N 0.319 116.038 115.700 0.033 0.000 3.054 149 S HA 0.187 4.658 4.470 0.003 0.000 0.243 149 S C 0.442 175.095 174.600 0.088 0.000 1.013 149 S CA -0.089 58.132 58.200 0.036 0.000 1.119 149 S CB -0.929 62.260 63.200 -0.018 0.000 0.838 149 S HN 0.178 nan 8.310 nan 0.000 0.505 150 L N 1.214 122.500 121.223 0.106 0.000 2.365 150 L HA 0.508 4.850 4.340 0.003 0.000 0.273 150 L C -0.633 176.268 176.870 0.051 0.000 1.000 150 L CA -1.105 53.803 54.840 0.112 0.000 0.819 150 L CB 1.431 43.579 42.059 0.149 0.000 1.284 150 L HN 0.068 nan 8.230 nan 0.000 0.418 151 D N 1.657 122.084 120.400 0.044 0.000 2.423 151 D HA 0.022 4.664 4.640 0.003 0.000 0.238 151 D C -0.057 176.243 176.300 0.000 0.000 1.142 151 D CA 0.011 54.023 54.000 0.020 0.000 0.884 151 D CB 0.369 41.185 40.800 0.026 0.000 1.199 151 D HN 0.295 nan 8.370 nan 0.000 0.438 152 N N 2.026 120.718 118.700 -0.014 0.000 2.294 152 N HA -0.053 4.689 4.740 0.003 0.000 0.263 152 N C 0.384 175.895 175.510 0.002 0.000 1.281 152 N CA 0.559 53.594 53.050 -0.025 0.000 0.846 152 N CB 0.204 38.681 38.487 -0.016 0.000 1.061 152 N HN 0.312 nan 8.380 nan 0.000 0.478 153 E N -1.337 118.863 120.200 0.000 0.000 3.628 153 E HA -0.252 4.099 4.350 0.003 0.000 0.309 153 E C -0.494 176.126 176.600 0.032 0.000 0.839 153 E CA 0.689 57.110 56.400 0.036 0.000 1.123 153 E CB -1.438 28.307 29.700 0.074 0.000 1.568 153 E HN 0.736 nan 8.360 nan 0.000 0.440 154 Q N 0.763 120.577 119.800 0.023 0.000 2.296 154 Q HA 0.445 4.787 4.340 0.003 0.000 0.257 154 Q C -0.417 175.602 176.000 0.030 0.000 0.942 154 Q CA -0.432 55.390 55.803 0.031 0.000 0.939 154 Q CB 0.535 29.299 28.738 0.043 0.000 1.198 154 Q HN 0.282 nan 8.270 nan 0.000 0.429 155 I N 3.006 123.588 120.570 0.021 0.000 2.307 155 I HA 0.236 4.408 4.170 0.003 0.000 0.289 155 I C 0.015 176.136 176.117 0.007 0.000 1.021 155 I CA -0.202 61.103 61.300 0.008 0.000 1.224 155 I CB 1.535 39.530 38.000 -0.008 0.000 1.376 155 I HN 0.447 nan 8.210 nan 0.000 0.470 156 S N 4.554 120.256 115.700 0.002 0.000 2.677 156 S HA 0.888 5.360 4.470 0.003 0.000 0.304 156 S C -0.691 173.885 174.600 -0.040 0.000 1.108 156 S CA -0.534 57.664 58.200 -0.002 0.000 0.944 156 S CB 1.746 64.970 63.200 0.039 0.000 1.127 156 S HN 0.637 nan 8.310 nan 0.000 0.511 157 A N 2.352 125.164 122.820 -0.013 0.000 2.330 157 A HA 0.631 4.953 4.320 0.003 0.000 0.327 157 A C -0.701 176.910 177.584 0.046 0.000 1.155 157 A CA -0.754 51.293 52.037 0.016 0.000 0.803 157 A CB 0.624 19.651 19.000 0.046 0.000 1.208 157 A HN 0.863 nan 8.150 nan 0.000 0.477 158 W N 2.719 123.926 121.300 -0.155 0.000 2.353 158 W HA 0.519 5.181 4.660 0.003 0.000 0.377 158 W C 0.637 177.156 176.519 -0.001 0.000 1.375 158 W CA 0.030 57.314 57.345 -0.103 0.000 1.503 158 W CB 1.223 30.602 29.460 -0.136 0.000 1.345 158 W HN 0.973 nan 8.180 nan 0.000 0.683 159 G N 0.895 109.154 108.800 -0.902 0.000 2.418 159 G HA2 0.180 4.141 3.960 0.003 0.000 0.276 159 G HA3 0.180 4.141 3.960 0.003 0.000 0.276 159 G C -0.853 173.954 174.900 -0.155 0.000 1.442 159 G CA -0.566 44.221 45.100 -0.522 0.000 1.066 159 G HN 0.435 nan 8.290 nan 0.000 0.553 160 I N -0.401 120.114 120.570 -0.092 0.000 2.441 160 I HA 0.379 4.550 4.170 0.003 0.000 0.295 160 I C -0.534 175.576 176.117 -0.011 0.000 0.994 160 I CA -0.383 60.912 61.300 -0.008 0.000 1.144 160 I CB 2.091 40.105 38.000 0.023 0.000 1.314 160 I HN 0.354 nan 8.210 nan 0.000 0.445 161 E N 5.087 125.289 120.200 0.003 0.000 2.299 161 E HA 0.665 5.017 4.350 0.003 0.000 0.265 161 E C -1.130 175.430 176.600 -0.066 0.000 0.911 161 E CA -0.478 55.922 56.400 0.001 0.000 0.789 161 E CB 2.272 32.011 29.700 0.065 0.000 1.246 161 E HN 0.350 nan 8.360 nan 0.000 0.427 162 L N 0.836 122.010 121.223 -0.082 0.000 2.299 162 L HA 0.517 4.859 4.340 0.003 0.000 0.268 162 L C 0.925 177.771 176.870 -0.041 0.000 1.012 162 L CA -0.702 54.067 54.840 -0.119 0.000 0.816 162 L CB 1.186 43.128 42.059 -0.195 0.000 1.355 162 L HN 0.587 nan 8.230 nan 0.000 0.457 163 E N -0.257 119.923 120.200 -0.033 0.000 2.205 163 E HA 0.066 4.418 4.350 0.003 0.000 0.219 163 E C 0.891 177.493 176.600 0.002 0.000 0.948 163 E CA -0.273 56.127 56.400 -0.001 0.000 0.993 163 E CB 0.236 29.942 29.700 0.010 0.000 1.441 163 E HN 0.485 nan 8.360 nan 0.000 0.511 164 R N 1.671 122.173 120.500 0.003 0.000 2.183 164 R HA 0.044 4.386 4.340 0.003 0.000 0.090 164 R C 0.678 176.983 176.300 0.007 0.000 0.503 164 R CA 0.556 56.660 56.100 0.007 0.000 1.906 164 R CB -1.648 28.658 30.300 0.010 0.000 0.472 164 R HN 0.254 nan 8.270 nan 0.000 0.701 174 S N 5.243 120.958 115.700 0.026 0.000 2.596 174 S HA 0.774 5.246 4.470 0.003 0.000 0.318 174 S C -2.711 171.875 174.600 -0.023 0.000 1.097 174 S CA -1.084 57.141 58.200 0.041 0.000 1.080 174 S CB 1.676 64.910 63.200 0.056 0.000 0.991 174 S HN 0.331 nan 8.310 nan 0.000 0.471 175 P HA 0.593 nan 4.420 nan 0.000 0.292 175 P C -1.585 175.735 177.300 0.033 0.000 1.308 175 P CA -0.751 62.309 63.100 -0.067 0.000 0.933 175 P CB 1.840 33.497 31.700 -0.072 0.000 1.217 176 S N 1.509 117.228 115.700 0.032 0.000 2.536 176 S HA 0.487 4.959 4.470 0.003 0.000 0.271 176 S C -0.949 173.698 174.600 0.078 0.000 1.134 176 S CA -0.858 57.386 58.200 0.073 0.000 0.897 176 S CB 0.937 64.182 63.200 0.076 0.000 1.094 176 S HN 0.491 nan 8.310 nan 0.000 0.473 177 L N 3.023 124.311 121.223 0.109 0.000 2.350 177 L HA 0.614 4.956 4.340 0.003 0.000 0.275 177 L C 0.128 177.063 176.870 0.108 0.000 1.099 177 L CA -0.722 54.190 54.840 0.120 0.000 0.808 177 L CB 0.909 43.080 42.059 0.187 0.000 1.149 177 L HN 0.950 nan 8.230 nan 0.000 0.442 178 R N 5.558 126.116 120.500 0.097 0.000 2.387 178 R HA 0.524 4.865 4.340 0.003 0.000 0.314 178 R C -1.351 174.984 176.300 0.058 0.000 0.958 178 R CA -0.743 55.393 56.100 0.059 0.000 0.846 178 R CB 1.000 31.314 30.300 0.024 0.000 1.147 178 R HN 0.555 nan 8.270 nan 0.000 0.447 179 I N 5.931 126.519 120.570 0.031 0.000 2.530 179 I HA 0.429 4.600 4.170 0.003 0.000 0.297 179 I C -0.352 175.761 176.117 -0.006 0.000 1.011 179 I CA -1.020 60.291 61.300 0.019 0.000 1.107 179 I CB 1.566 39.587 38.000 0.035 0.000 1.285 179 I HN 0.599 nan 8.210 nan 0.000 0.436 180 L N 5.844 127.058 121.223 -0.015 0.000 2.381 180 L HA 0.687 5.029 4.340 0.003 0.000 0.268 180 L C -0.512 176.377 176.870 0.031 0.000 0.997 180 L CA -0.412 54.434 54.840 0.010 0.000 0.818 180 L CB 2.585 44.626 42.059 -0.031 0.000 1.310 180 L HN 0.532 nan 8.230 nan 0.000 0.416 181 M N 4.025 123.666 119.600 0.068 0.000 2.284 181 M HA 0.471 4.953 4.480 0.003 0.000 0.281 181 M C -2.859 173.437 176.300 -0.007 0.000 1.083 181 M CA -1.336 53.986 55.300 0.036 0.000 0.965 181 M CB 3.248 35.861 32.600 0.021 0.000 1.717 181 M HN 0.158 nan 8.290 nan 0.000 0.479 182 P HA 0.398 nan 4.420 nan 0.000 0.279 182 P C -1.232 175.951 177.300 -0.196 0.000 1.239 182 P CA -0.022 62.853 63.100 -0.375 0.000 0.789 182 P CB 0.600 32.106 31.700 -0.323 0.000 0.933 183 I N 1.979 122.432 120.570 -0.194 0.000 2.433 183 I HA 0.407 4.579 4.170 0.003 0.000 0.292 183 I C 0.032 176.138 176.117 -0.018 0.000 1.001 183 I CA -0.388 60.896 61.300 -0.028 0.000 1.119 183 I CB 1.829 39.911 38.000 0.136 0.000 1.289 183 I HN 0.342 nan 8.210 nan 0.000 0.438 184 S N 4.740 120.430 115.700 -0.018 0.000 2.549 184 S HA 0.700 5.172 4.470 0.003 0.000 0.280 184 S C -0.938 173.650 174.600 -0.019 0.000 1.109 184 S CA -0.796 57.400 58.200 -0.007 0.000 0.905 184 S CB 2.166 65.355 63.200 -0.019 0.000 1.081 184 S HN 0.230 nan 8.310 nan 0.000 0.477 185 V N 3.141 123.041 119.914 -0.023 0.000 2.328 185 V HA 0.470 4.592 4.120 0.003 0.000 0.278 185 V C -0.277 175.776 176.094 -0.068 0.000 1.021 185 V CA -0.658 61.591 62.300 -0.085 0.000 0.838 185 V CB 0.162 31.910 31.823 -0.125 0.000 0.999 185 V HN 1.033 nan 8.190 nan 0.000 0.447 186 N N 3.967 122.633 118.700 -0.056 0.000 2.663 186 N HA -0.172 4.570 4.740 0.003 0.000 0.263 186 N C 0.491 175.990 175.510 -0.019 0.000 1.109 186 N CA 0.858 53.886 53.050 -0.035 0.000 0.701 186 N CB -0.763 37.695 38.487 -0.048 0.000 0.879 186 N HN 0.967 nan 8.380 nan 0.000 0.550 187 D N -0.969 119.427 120.400 -0.006 0.000 2.846 187 D HA -0.201 4.441 4.640 0.003 0.000 0.223 187 D C -0.664 175.632 176.300 -0.007 0.000 1.171 187 D CA 0.969 54.967 54.000 -0.002 0.000 0.627 187 D CB -0.353 40.449 40.800 0.002 0.000 1.052 187 D HN 0.334 nan 8.370 nan 0.000 0.415 188 V N 1.316 121.223 119.914 -0.011 0.000 2.293 188 V HA 0.242 4.364 4.120 0.003 0.000 0.275 188 V C 0.895 176.989 176.094 0.000 0.000 1.021 188 V CA -0.861 61.436 62.300 -0.005 0.000 0.815 188 V CB 1.311 33.129 31.823 -0.008 0.000 1.025 188 V HN 0.113 nan 8.190 nan 0.000 0.448 189 R N 3.247 123.744 120.500 -0.004 0.000 2.758 189 R HA 0.040 4.381 4.340 0.003 0.000 0.263 189 R C 0.690 177.010 176.300 0.032 0.000 1.010 189 R CA 0.734 56.825 56.100 -0.014 0.000 1.114 189 R CB 0.491 30.763 30.300 -0.046 0.000 0.985 189 R HN 0.690 nan 8.270 nan 0.000 0.439 190 Q N 0.581 120.418 119.800 0.061 0.000 2.427 190 Q HA 0.251 4.592 4.340 0.003 0.000 0.249 190 Q C 0.094 176.234 176.000 0.233 0.000 0.783 190 Q CA 0.838 56.746 55.803 0.174 0.000 0.978 190 Q CB 1.853 30.730 28.738 0.232 0.000 1.273 190 Q HN 0.869 nan 8.270 nan 0.000 0.524 191 G N -0.676 108.186 108.800 0.104 0.000 2.435 191 G HA2 0.475 4.437 3.960 0.003 0.000 0.296 191 G HA3 0.475 4.437 3.960 0.003 0.000 0.296 191 G C -2.022 172.722 174.900 -0.260 0.000 1.240 191 G CA -0.632 44.394 45.100 -0.124 0.000 0.872 191 G HN -0.004 nan 8.290 nan 0.000 0.480 192 Y N -0.781 119.294 120.300 -0.376 0.000 2.386 192 Y HA 0.577 5.132 4.550 0.007 0.000 0.334 192 Y C -0.204 175.703 175.900 0.012 0.000 1.002 192 Y CA -0.792 57.264 58.100 -0.074 0.000 1.068 192 Y CB 2.432 40.902 38.460 0.016 0.000 1.203 192 Y HN 0.531 nan 8.280 nan 0.000 0.443 193 L N 4.253 125.614 121.223 0.230 0.000 2.349 193 L HA 0.641 4.983 4.340 0.003 0.000 0.275 193 L C -0.941 176.020 176.870 0.152 0.000 1.115 193 L CA -0.137 54.830 54.840 0.212 0.000 0.820 193 L CB 0.761 42.880 42.059 0.100 0.000 1.135 193 L HN 0.463 nan 8.230 nan 0.000 0.445 194 V N 6.398 126.389 119.914 0.129 0.000 2.638 194 V HA 0.476 4.598 4.120 0.003 0.000 0.306 194 V C -0.291 175.824 176.094 0.036 0.000 1.052 194 V CA -0.623 61.717 62.300 0.066 0.000 0.885 194 V CB 1.823 33.682 31.823 0.060 0.000 0.999 194 V HN 0.601 nan 8.190 nan 0.000 0.424 195 L N 3.694 124.930 121.223 0.021 0.000 2.342 195 L HA 0.611 4.952 4.340 0.003 0.000 0.271 195 L C -0.543 176.384 176.870 0.095 0.000 1.008 195 L CA -0.657 54.218 54.840 0.058 0.000 0.818 195 L CB 2.198 44.302 42.059 0.076 0.000 1.296 195 L HN 0.594 nan 8.230 nan 0.000 0.427 196 N N 1.002 119.788 118.700 0.144 0.000 2.518 196 N HA 0.339 5.081 4.740 0.003 0.000 0.254 196 N C -0.985 174.626 175.510 0.169 0.000 0.979 196 N CA -0.315 52.815 53.050 0.132 0.000 0.930 196 N CB 1.861 40.411 38.487 0.105 0.000 1.152 196 N HN 0.162 nan 8.380 nan 0.000 0.505 197 V N 1.632 121.633 119.914 0.146 0.000 2.461 197 V HA 0.072 4.193 4.120 0.003 0.000 0.275 197 V C 0.280 176.430 176.094 0.095 0.000 1.047 197 V CA -0.503 61.849 62.300 0.086 0.000 0.955 197 V CB 1.021 32.910 31.823 0.109 0.000 0.988 197 V HN 0.602 nan 8.190 nan 0.000 0.471 198 D N 4.897 125.340 120.400 0.072 0.000 2.367 198 D HA 0.074 4.715 4.640 0.003 0.000 0.255 198 D C 1.043 177.433 176.300 0.149 0.000 1.300 198 D CA -0.163 53.911 54.000 0.125 0.000 0.959 198 D CB 0.699 41.578 40.800 0.133 0.000 1.064 198 D HN 0.319 nan 8.370 nan 0.000 0.509 199 I N 2.970 123.623 120.570 0.138 0.000 2.439 199 I HA -0.167 4.004 4.170 0.003 0.000 0.251 199 I C 2.073 178.269 176.117 0.131 0.000 1.139 199 I CA 0.709 62.086 61.300 0.128 0.000 1.438 199 I CB -0.648 37.428 38.000 0.127 0.000 1.085 199 I HN 0.563 nan 8.210 nan 0.000 0.427 200 E N 0.546 120.844 120.200 0.164 0.000 2.110 200 E HA -0.284 4.068 4.350 0.003 0.000 0.193 200 E C 2.318 179.005 176.600 0.145 0.000 0.988 200 E CA 1.292 57.798 56.400 0.176 0.000 0.804 200 E CB -0.195 29.636 29.700 0.218 0.000 0.745 200 E HN 0.469 nan 8.360 nan 0.000 0.458 201 Y N 1.035 121.327 120.300 -0.013 0.000 2.114 201 Y HA -0.133 4.418 4.550 0.003 0.000 0.284 201 Y C 2.038 177.845 175.900 -0.154 0.000 1.119 201 Y CA 1.538 59.514 58.100 -0.207 0.000 1.108 201 Y CB -0.556 37.657 38.460 -0.411 0.000 0.995 201 Y HN -0.011 nan 8.280 nan 0.000 0.491 202 L N -0.462 120.632 121.223 -0.215 0.000 2.010 202 L HA -0.387 3.955 4.340 0.003 0.000 0.219 202 L C 2.541 179.281 176.870 -0.216 0.000 1.077 202 L CA 2.068 56.755 54.840 -0.256 0.000 0.773 202 L CB -0.918 41.119 42.059 -0.037 0.000 0.892 202 L HN 0.273 nan 8.230 nan 0.000 0.436 203 S N -0.468 115.195 115.700 -0.062 0.000 2.370 203 S HA -0.177 4.294 4.470 0.003 0.000 0.226 203 S C 1.937 176.528 174.600 -0.014 0.000 1.033 203 S CA 1.678 59.890 58.200 0.020 0.000 1.011 203 S CB -0.228 63.018 63.200 0.077 0.000 0.852 203 S HN 0.664 nan 8.310 nan 0.000 0.457 204 S N 0.223 115.882 115.700 -0.068 0.000 2.603 204 S HA 0.170 4.642 4.470 0.003 0.000 0.220 204 S C 1.451 175.978 174.600 -0.121 0.000 0.967 204 S CA 0.098 58.275 58.200 -0.038 0.000 0.920 204 S CB -0.047 63.162 63.200 0.015 0.000 0.773 204 S HN 0.303 nan 8.310 nan 0.000 0.529 205 L N 0.118 121.184 121.223 -0.261 0.000 2.316 205 L HA 0.497 4.838 4.340 0.003 0.000 0.207 205 L C 1.814 178.567 176.870 -0.195 0.000 1.070 205 L CA 1.080 55.733 54.840 -0.311 0.000 0.820 205 L CB -0.005 41.702 42.059 -0.587 0.000 0.992 205 L HN 0.315 nan 8.230 nan 0.000 0.466 206 L N -1.203 119.912 121.223 -0.180 0.000 2.609 206 L HA 0.213 4.554 4.340 0.003 0.000 0.230 206 L C 0.984 177.859 176.870 0.009 0.000 1.087 206 L CA -0.006 54.744 54.840 -0.150 0.000 0.874 206 L CB -0.148 41.674 42.059 -0.395 0.000 1.114 206 L HN 0.167 nan 8.230 nan 0.000 0.488 207 N N -0.633 118.113 118.700 0.076 0.000 2.280 207 N HA 0.027 4.769 4.740 0.003 0.000 0.192 207 N C -0.679 174.956 175.510 0.208 0.000 1.109 207 N CA 0.215 53.363 53.050 0.163 0.000 0.855 207 N CB 0.493 39.091 38.487 0.185 0.000 0.974 207 N HN 0.163 nan 8.380 nan 0.000 0.482 208 Y N 0.456 120.761 120.300 0.009 0.000 2.361 208 Y HA 0.427 4.979 4.550 0.003 0.000 0.337 208 Y C -0.647 175.218 175.900 -0.059 0.000 0.965 208 Y CA -1.512 56.544 58.100 -0.074 0.000 1.091 208 Y CB 1.459 39.850 38.460 -0.114 0.000 1.182 208 Y HN -0.201 nan 8.280 nan 0.000 0.450 209 S N 8.322 123.538 115.700 -0.807 0.000 2.461 209 S HA 0.407 4.879 4.470 0.003 0.000 0.322 209 S C -2.253 171.833 174.600 -0.857 0.000 1.063 209 S CA -1.637 56.212 58.200 -0.585 0.000 1.120 209 S CB 0.978 64.023 63.200 -0.260 0.000 0.968 209 S HN 0.608 nan 8.310 nan 0.000 0.467 210 P HA -0.029 nan 4.420 nan 0.000 0.220 210 P C 1.544 178.705 177.300 -0.232 0.000 1.152 210 P CA 0.473 63.378 63.100 -0.326 0.000 0.812 210 P CB 0.021 31.700 31.700 -0.034 0.000 0.792 211 V N 0.423 120.212 119.914 -0.209 0.000 2.295 211 V HA -0.211 3.911 4.120 0.003 0.000 0.246 211 V C 2.287 178.245 176.094 -0.225 0.000 1.049 211 V CA 1.931 64.130 62.300 -0.168 0.000 1.024 211 V CB -1.001 30.739 31.823 -0.138 0.000 0.648 211 V HN 0.101 nan 8.190 nan 0.000 0.447 212 R N -0.695 119.614 120.500 -0.317 0.000 2.290 212 R HA 0.103 4.445 4.340 0.003 0.000 0.197 212 R C 0.600 176.502 176.300 -0.663 0.000 0.913 212 R CA 0.494 56.302 56.100 -0.487 0.000 1.040 212 R CB 0.026 30.018 30.300 -0.513 0.000 0.992 212 R HN 0.489 nan 8.270 nan 0.000 0.500 213 D N -0.113 119.984 120.400 -0.505 0.000 2.705 213 D HA -0.198 4.444 4.640 0.003 0.000 0.240 213 D C -1.535 174.629 176.300 -0.227 0.000 1.137 213 D CA 0.669 54.470 54.000 -0.332 0.000 0.677 213 D CB -0.890 39.833 40.800 -0.128 0.000 1.049 213 D HN 0.002 nan 8.370 nan 0.000 0.427 214 F N 1.171 120.965 119.950 -0.260 0.000 2.507 214 F HA 0.407 4.936 4.527 0.003 0.000 0.325 214 F C 0.821 176.564 175.800 -0.095 0.000 1.116 214 F CA -0.911 57.044 58.000 -0.075 0.000 0.930 214 F CB 1.472 40.441 39.000 -0.051 0.000 1.146 214 F HN 0.025 nan 8.300 nan 0.000 0.447 215 H N 4.411 123.722 119.070 0.403 0.000 2.562 215 H HA 0.379 4.937 4.556 0.003 0.000 0.314 215 H C -0.594 174.864 175.328 0.217 0.000 1.079 215 H CA -0.321 55.932 56.048 0.342 0.000 1.349 215 H CB 1.855 31.788 29.762 0.285 0.000 1.432 215 H HN 0.359 nan 8.280 nan 0.000 0.479 216 I N 3.616 124.344 120.570 0.263 0.000 2.307 216 I HA 0.055 4.226 4.170 0.003 0.000 0.289 216 I C 0.693 176.911 176.117 0.169 0.000 1.021 216 I CA -0.024 61.379 61.300 0.172 0.000 1.224 216 I CB 0.810 38.897 38.000 0.145 0.000 1.376 216 I HN 0.457 nan 8.210 nan 0.000 0.470 217 E N 5.776 126.069 120.200 0.155 0.000 2.314 217 E HA 0.580 4.932 4.350 0.003 0.000 0.262 217 E C -0.913 175.717 176.600 0.049 0.000 1.093 217 E CA -0.724 55.771 56.400 0.158 0.000 0.908 217 E CB 1.386 31.252 29.700 0.277 0.000 1.091 217 E HN 0.406 nan 8.360 nan 0.000 0.425 218 L N 1.915 123.150 121.223 0.020 0.000 2.356 218 L HA 0.493 4.835 4.340 0.003 0.000 0.277 218 L C -1.087 175.704 176.870 -0.131 0.000 0.996 218 L CA -0.901 53.878 54.840 -0.101 0.000 0.822 218 L CB 1.730 43.703 42.059 -0.143 0.000 1.256 218 L HN 0.244 nan 8.230 nan 0.000 0.413 219 V N 3.690 123.489 119.914 -0.192 0.000 2.531 219 V HA 0.344 4.466 4.120 0.003 0.000 0.301 219 V C 0.016 176.064 176.094 -0.077 0.000 1.034 219 V CA -0.885 61.266 62.300 -0.249 0.000 0.865 219 V CB 2.280 33.845 31.823 -0.429 0.000 0.995 219 V HN 0.676 nan 8.190 nan 0.000 0.424 220 K N 1.549 121.948 120.400 -0.002 0.000 2.120 220 K HA 0.248 4.569 4.320 0.003 0.000 0.245 220 K C 0.953 177.698 176.600 0.240 0.000 1.024 220 K CA -0.554 55.767 56.287 0.057 0.000 0.906 220 K CB 0.688 33.254 32.500 0.109 0.000 1.051 220 K HN 0.668 nan 8.250 nan 0.000 0.491 221 H N 1.516 120.626 119.070 0.067 0.000 2.489 221 H HA -0.096 4.462 4.556 0.004 0.000 0.293 221 H C 1.391 176.958 175.328 0.399 0.000 1.066 221 H CA 1.772 57.975 56.048 0.259 0.000 1.305 221 H CB 0.224 30.046 29.762 0.100 0.000 1.386 221 H HN 0.475 nan 8.280 nan 0.000 0.551 222 K N -1.541 119.040 120.400 0.300 0.000 2.486 222 K HA 0.118 4.439 4.320 0.003 0.000 0.194 222 K C 1.272 177.876 176.600 0.006 0.000 1.033 222 K CA 0.775 57.186 56.287 0.208 0.000 1.004 222 K CB 0.412 33.069 32.500 0.263 0.000 0.798 222 K HN 0.276 nan 8.250 nan 0.000 0.495 223 G N 0.387 109.149 108.800 -0.063 0.000 2.194 223 G HA2 -0.228 3.733 3.960 0.003 0.000 0.236 223 G HA3 -0.228 3.733 3.960 0.003 0.000 0.236 223 G C -0.215 174.341 174.900 -0.574 0.000 0.987 223 G CA -0.220 44.450 45.100 -0.717 0.000 0.635 223 G HN 0.233 nan 8.290 nan 0.000 0.520 224 F N 0.502 120.415 119.950 -0.062 0.000 2.399 224 F HA 0.701 5.229 4.527 0.003 0.000 0.334 224 F C 0.712 176.530 175.800 0.031 0.000 1.097 224 F CA -1.196 56.833 58.000 0.048 0.000 1.076 224 F CB 0.742 39.799 39.000 0.094 0.000 1.162 224 F HN 0.050 nan 8.300 nan 0.000 0.495 225 Y N 3.090 123.519 120.300 0.213 0.000 2.319 225 Y HA 0.243 4.795 4.550 0.003 0.000 0.328 225 Y C 1.315 177.228 175.900 0.023 0.000 1.133 225 Y CA -0.191 57.957 58.100 0.079 0.000 1.265 225 Y CB 0.753 39.224 38.460 0.018 0.000 1.218 225 Y HN 0.505 nan 8.280 nan 0.000 0.508 226 I N -0.490 120.161 120.570 0.135 0.000 4.154 226 I HA 0.688 4.859 4.170 0.003 0.000 0.334 226 I C 0.109 176.274 176.117 0.080 0.000 1.371 226 I CA -0.153 61.224 61.300 0.129 0.000 1.110 226 I CB 0.577 38.685 38.000 0.180 0.000 1.085 226 I HN 0.406 nan 8.210 nan 0.000 0.398 227 A N 0.687 123.550 122.820 0.071 0.000 2.517 227 A HA 0.796 5.118 4.320 0.003 0.000 0.297 227 A C -0.640 177.005 177.584 0.101 0.000 1.050 227 A CA -0.107 51.971 52.037 0.068 0.000 0.694 227 A CB 1.562 20.610 19.000 0.080 0.000 1.277 227 A HN 0.263 nan 8.150 nan 0.000 0.400 228 S N 2.712 118.440 115.700 0.046 0.000 2.558 228 S HA 0.679 5.151 4.470 0.003 0.000 0.277 228 S C -2.389 172.204 174.600 -0.012 0.000 1.143 228 S CA -0.252 57.974 58.200 0.044 0.000 0.865 228 S CB 1.581 64.784 63.200 0.006 0.000 1.102 228 S HN 0.465 nan 8.310 nan 0.000 0.454 229 P HA -0.042 nan 4.420 nan 0.000 0.218 229 P C 0.066 177.285 177.300 -0.134 0.000 1.148 229 P CA 1.052 64.079 63.100 -0.122 0.000 0.822 229 P CB -0.345 31.126 31.700 -0.381 0.000 0.784 230 D N 0.588 120.897 120.400 -0.152 0.000 2.393 230 D HA 0.013 4.654 4.640 0.003 0.000 0.232 230 D C 1.119 177.279 176.300 -0.232 0.000 1.192 230 D CA -0.169 53.716 54.000 -0.191 0.000 0.882 230 D CB 0.472 41.137 40.800 -0.224 0.000 1.038 230 D HN 0.173 nan 8.370 nan 0.000 0.499 231 E N 1.524 121.614 120.200 -0.182 0.000 2.152 231 E HA -0.159 4.193 4.350 0.003 0.000 0.192 231 E C 1.706 178.156 176.600 -0.250 0.000 0.983 231 E CA 0.868 57.163 56.400 -0.174 0.000 0.818 231 E CB -0.162 29.487 29.700 -0.084 0.000 0.758 231 E HN 0.523 nan 8.360 nan 0.000 0.467 232 S N 1.966 117.497 115.700 -0.281 0.000 2.469 232 S HA -0.158 4.314 4.470 0.003 0.000 0.238 232 S C 1.969 176.186 174.600 -0.638 0.000 0.998 232 S CA 0.969 58.970 58.200 -0.332 0.000 0.957 232 S CB -0.427 62.605 63.200 -0.280 0.000 0.764 232 S HN 0.365 nan 8.310 nan 0.000 0.514 233 R N 0.444 120.455 120.500 -0.814 0.000 2.317 233 R HA 0.404 4.746 4.340 0.003 0.000 0.208 233 R C 0.325 176.334 176.300 -0.486 0.000 0.914 233 R CA -0.244 55.188 56.100 -1.114 0.000 1.060 233 R CB -0.440 29.169 30.300 -1.151 0.000 1.015 233 R HN 0.314 nan 8.270 nan 0.000 0.498 234 L N 2.331 123.283 121.223 -0.452 0.000 2.456 234 L HA 0.063 4.405 4.340 0.003 0.000 0.272 234 L C -0.267 176.330 176.870 -0.456 0.000 1.189 234 L CA -0.205 54.261 54.840 -0.624 0.000 0.846 234 L CB -0.050 41.325 42.059 -1.141 0.000 1.111 234 L HN 0.328 nan 8.230 nan 0.000 0.475 235 Y N 0.427 120.807 120.300 0.134 0.000 3.790 235 Y HA -0.204 4.348 4.550 0.003 0.000 0.226 235 Y C 1.571 177.455 175.900 -0.027 0.000 1.257 235 Y CA 0.507 58.638 58.100 0.052 0.000 1.765 235 Y CB -2.458 36.013 38.460 0.017 0.000 1.552 235 Y HN 0.776 nan 8.280 nan 0.000 0.650 236 G N 0.616 109.503 108.800 0.144 0.000 2.501 236 G HA2 -0.224 3.738 3.960 0.003 0.000 0.220 236 G HA3 -0.224 3.738 3.960 0.003 0.000 0.220 236 G C 1.137 175.624 174.900 -0.689 0.000 1.114 236 G CA 1.036 46.143 45.100 0.012 0.000 0.757 236 G HN 0.614 nan 8.290 nan 0.000 0.559 237 D N -0.261 119.440 120.400 -1.165 0.000 2.328 237 D HA 0.077 4.719 4.640 0.003 0.000 0.221 237 D C 1.658 177.759 176.300 -0.332 0.000 1.072 237 D CA -0.101 53.333 54.000 -0.943 0.000 0.850 237 D CB 0.115 40.361 40.800 -0.923 0.000 0.922 237 D HN 0.375 nan 8.370 nan 0.000 0.516 238 I N -0.471 119.992 120.570 -0.178 0.000 4.033 238 I HA 0.181 4.352 4.170 0.003 0.000 0.296 238 I C 0.699 176.801 176.117 -0.025 0.000 1.210 238 I CA 0.014 61.274 61.300 -0.067 0.000 1.341 238 I CB 0.490 38.470 38.000 -0.033 0.000 1.369 238 I HN -0.122 nan 8.210 nan 0.000 0.453 239 I N 3.892 124.471 120.570 0.016 0.000 2.307 239 I HA 0.166 4.338 4.170 0.003 0.000 0.287 239 I C -1.516 174.622 176.117 0.035 0.000 1.054 239 I CA -1.476 59.851 61.300 0.045 0.000 1.218 239 I CB 1.108 39.170 38.000 0.103 0.000 1.398 239 I HN -0.152 nan 8.210 nan 0.000 0.475 240 P HA -0.220 nan 4.420 nan 0.000 0.217 240 P C 1.188 178.509 177.300 0.035 0.000 1.148 240 P CA 1.158 64.265 63.100 0.012 0.000 0.834 240 P CB 0.295 32.001 31.700 0.010 0.000 0.783 241 E N -1.031 119.201 120.200 0.053 0.000 2.512 241 E HA -0.038 4.314 4.350 0.003 0.000 0.195 241 E C 1.314 177.984 176.600 0.116 0.000 1.083 241 E CA 0.439 56.876 56.400 0.062 0.000 0.873 241 E CB -0.481 29.255 29.700 0.061 0.000 0.897 241 E HN 0.128 nan 8.360 nan 0.000 0.514 242 R N -1.314 119.284 120.500 0.164 0.000 2.437 242 R HA 0.110 4.452 4.340 0.003 0.000 0.257 242 R C 1.862 178.329 176.300 0.278 0.000 0.927 242 R CA 0.669 56.983 56.100 0.358 0.000 1.078 242 R CB 0.355 30.882 30.300 0.378 0.000 1.161 242 R HN 0.115 nan 8.270 nan 0.000 0.529 243 S N 1.478 117.263 115.700 0.142 0.000 2.440 243 S HA -0.217 4.255 4.470 0.003 0.000 0.238 243 S C 1.884 176.588 174.600 0.174 0.000 1.010 243 S CA 1.183 59.513 58.200 0.217 0.000 0.972 243 S CB -0.023 63.244 63.200 0.113 0.000 0.774 243 S HN 0.334 nan 8.310 nan 0.000 0.501 244 Q N 0.294 120.027 119.800 -0.111 0.000 2.435 244 Q HA 0.055 4.397 4.340 0.003 0.000 0.207 244 Q C -0.067 175.721 176.000 -0.353 0.000 0.956 244 Q CA 0.419 56.049 55.803 -0.288 0.000 0.917 244 Q CB -0.892 27.581 28.738 -0.443 0.000 0.997 244 Q HN 0.633 nan 8.270 nan 0.000 0.497 245 F N 2.930 122.924 119.950 0.073 0.000 2.659 245 F HA 0.275 4.804 4.527 0.003 0.000 0.360 245 F C 0.354 176.232 175.800 0.129 0.000 1.218 245 F CA -0.580 57.456 58.000 0.060 0.000 1.317 245 F CB -0.431 38.586 39.000 0.028 0.000 1.697 245 F HN 0.040 nan 8.300 nan 0.000 0.637 246 N N 0.509 119.201 118.700 -0.013 0.000 2.314 246 N HA 0.091 4.833 4.740 0.003 0.000 0.294 246 N C 0.582 175.922 175.510 -0.284 0.000 1.029 246 N CA -0.453 52.361 53.050 -0.393 0.000 0.845 246 N CB 0.918 38.876 38.487 -0.881 0.000 1.321 246 N HN 0.257 nan 8.380 nan 0.000 0.481 247 F N 2.629 122.261 119.950 -0.530 0.000 2.202 247 F HA -0.182 4.348 4.527 0.004 0.000 0.301 247 F C 2.405 177.841 175.800 -0.607 0.000 1.082 247 F CA 1.826 59.567 58.000 -0.431 0.000 1.313 247 F CB 0.172 38.856 39.000 -0.526 0.000 1.024 247 F HN 0.628 nan 8.300 nan 0.000 0.495 248 S N -0.843 114.283 115.700 -0.957 0.000 2.447 248 S HA -0.203 4.269 4.470 0.003 0.000 0.233 248 S C 1.602 175.968 174.600 -0.390 0.000 1.006 248 S CA 1.266 58.950 58.200 -0.861 0.000 0.957 248 S CB -0.696 61.972 63.200 -0.887 0.000 0.773 248 S HN 0.626 nan 8.310 nan 0.000 0.507 249 N N 0.316 118.781 118.700 -0.392 0.000 2.348 249 N HA 0.235 4.977 4.740 0.003 0.000 0.183 249 N C 1.544 176.855 175.510 -0.332 0.000 1.094 249 N CA 0.211 53.084 53.050 -0.296 0.000 0.885 249 N CB -0.212 38.114 38.487 -0.269 0.000 1.065 249 N HN 0.321 nan 8.380 nan 0.000 0.472 250 M N -0.919 118.439 119.600 -0.405 0.000 2.388 250 M HA 0.112 4.594 4.480 0.003 0.000 0.265 250 M C -0.358 175.400 176.300 -0.904 0.000 1.088 250 M CA 0.915 55.845 55.300 -0.616 0.000 1.134 250 M CB 0.386 32.618 32.600 -0.613 0.000 1.384 250 M HN 0.086 nan 8.290 nan 0.000 0.447 251 Y N -1.637 118.365 120.300 -0.497 0.000 2.490 251 Y HA 0.291 4.842 4.550 0.003 0.000 0.346 251 Y C -2.075 173.690 175.900 -0.226 0.000 1.023 251 Y CA -2.059 55.775 58.100 -0.443 0.000 1.142 251 Y CB -0.095 37.913 38.460 -0.755 0.000 1.126 251 Y HN -0.001 nan 8.280 nan 0.000 0.647 252 P HA -0.123 nan 4.420 nan 0.000 0.218 252 P C 0.881 178.216 177.300 0.059 0.000 1.149 252 P CA 1.615 64.711 63.100 -0.006 0.000 0.817 252 P CB 0.567 32.233 31.700 -0.056 0.000 0.785 253 D N -1.130 119.293 120.400 0.039 0.000 2.249 253 D HA 0.042 4.684 4.640 0.003 0.000 0.205 253 D C 1.899 178.233 176.300 0.056 0.000 0.962 253 D CA 0.812 54.834 54.000 0.037 0.000 0.860 253 D CB 0.091 40.899 40.800 0.012 0.000 0.955 253 D HN 0.240 nan 8.370 nan 0.000 0.505 254 I N 0.077 120.707 120.570 0.101 0.000 2.628 254 I HA -0.086 4.086 4.170 0.003 0.000 0.255 254 I C 2.458 178.647 176.117 0.120 0.000 1.119 254 I CA 0.053 61.412 61.300 0.099 0.000 1.448 254 I CB -0.020 38.053 38.000 0.122 0.000 1.133 254 I HN 0.105 nan 8.210 nan 0.000 0.438 255 W N 3.808 125.151 121.300 0.072 0.000 2.262 255 W HA -0.286 4.376 4.660 0.003 0.000 0.331 255 W C -0.940 175.490 176.519 -0.148 0.000 1.315 255 W CA 2.241 59.625 57.345 0.065 0.000 1.302 255 W CB -1.585 27.936 29.460 0.101 0.000 1.128 255 W HN 0.083 nan 8.180 nan 0.000 0.482 256 P HA -0.191 nan 4.420 nan 0.000 0.216 256 P C 1.563 178.615 177.300 -0.414 0.000 1.150 256 P CA 2.289 65.170 63.100 -0.365 0.000 0.843 256 P CB -0.392 31.216 31.700 -0.155 0.000 0.787 257 R N -0.655 119.627 120.500 -0.363 0.000 2.062 257 R HA -0.031 4.311 4.340 0.003 0.000 0.229 257 R C 2.174 178.049 176.300 -0.709 0.000 1.128 257 R CA 1.213 57.096 56.100 -0.360 0.000 0.960 257 R CB -1.522 28.661 30.300 -0.195 0.000 0.855 257 R HN 0.112 nan 8.270 nan 0.000 0.432 258 V N 1.179 120.376 119.914 -1.194 0.000 2.370 258 V HA -0.231 3.891 4.120 0.003 0.000 0.252 258 V C 2.462 177.914 176.094 -1.071 0.000 1.068 258 V CA 1.706 63.100 62.300 -1.509 0.000 1.061 258 V CB -0.486 30.621 31.823 -1.193 0.000 0.656 258 V HN 0.116 nan 8.190 nan 0.000 0.455 259 V N 0.645 119.939 119.914 -1.034 0.000 2.453 259 V HA -0.136 3.986 4.120 0.003 0.000 0.247 259 V C 2.262 178.143 176.094 -0.354 0.000 1.048 259 V CA 2.191 63.990 62.300 -0.835 0.000 1.049 259 V CB -0.064 31.139 31.823 -1.034 0.000 0.672 259 V HN 0.778 nan 8.190 nan 0.000 0.457 260 S N -2.103 113.415 115.700 -0.304 0.000 2.540 260 S HA 0.267 4.739 4.470 0.003 0.000 0.222 260 S C 0.396 174.951 174.600 -0.075 0.000 1.008 260 S CA -0.428 57.684 58.200 -0.146 0.000 0.939 260 S CB 0.270 63.386 63.200 -0.139 0.000 0.865 260 S HN 0.637 nan 8.310 nan 0.000 0.499 261 E N 1.040 121.205 120.200 -0.058 0.000 2.227 261 E HA 0.301 4.653 4.350 0.003 0.000 0.268 261 E C 0.087 176.774 176.600 0.146 0.000 0.907 261 E CA -0.614 55.827 56.400 0.068 0.000 0.786 261 E CB 1.499 31.294 29.700 0.159 0.000 1.191 261 E HN 0.171 nan 8.360 nan 0.000 0.411 262 Q N 1.235 121.094 119.800 0.098 0.000 2.230 262 Q HA 0.028 4.369 4.340 0.003 0.000 0.202 262 Q C -0.281 175.759 176.000 0.068 0.000 0.963 262 Q CA 0.931 56.780 55.803 0.076 0.000 0.866 262 Q CB 0.321 29.072 28.738 0.022 0.000 0.931 262 Q HN 0.506 nan 8.270 nan 0.000 0.452 263 A N -1.676 121.141 122.820 -0.005 0.000 2.586 263 A HA 0.688 5.010 4.320 0.003 0.000 0.291 263 A C -0.519 176.690 177.584 -0.625 0.000 1.062 263 A CA -0.204 51.628 52.037 -0.341 0.000 0.666 263 A CB 1.031 19.884 19.000 -0.245 0.000 1.281 263 A HN 0.355 nan 8.150 nan 0.000 0.421 264 G N -1.320 106.811 108.800 -1.114 0.000 2.345 264 G HA2 0.645 4.607 3.960 0.003 0.000 0.285 264 G HA3 0.645 4.607 3.960 0.003 0.000 0.285 264 G C -1.197 173.305 174.900 -0.664 0.000 1.297 264 G CA 0.464 45.134 45.100 -0.717 0.000 0.875 264 G HN 2.356 nan 8.290 nan 0.000 0.506 265 Y N -2.211 117.916 120.300 -0.288 0.000 2.677 265 Y HA 0.897 5.449 4.550 0.003 0.000 0.334 265 Y C -0.332 175.650 175.900 0.138 0.000 1.154 265 Y CA -0.910 57.165 58.100 -0.042 0.000 1.070 265 Y CB 1.647 40.065 38.460 -0.070 0.000 1.294 265 Y HN 1.018 nan 8.280 nan 0.000 0.475 266 S N 0.524 116.376 115.700 0.253 0.000 2.535 266 S HA 0.404 4.876 4.470 0.003 0.000 0.272 266 S C -2.486 172.307 174.600 0.322 0.000 1.149 266 S CA -0.581 57.712 58.200 0.155 0.000 0.888 266 S CB 1.107 64.400 63.200 0.155 0.000 1.110 266 S HN 0.689 nan 8.310 nan 0.000 0.463 267 Y N 2.698 123.086 120.300 0.146 0.000 2.341 267 Y HA 0.517 5.069 4.550 0.003 0.000 0.337 267 Y C 0.846 176.815 175.900 0.116 0.000 1.014 267 Y CA -0.894 57.297 58.100 0.152 0.000 1.111 267 Y CB 1.659 40.210 38.460 0.153 0.000 1.194 267 Y HN 0.608 nan 8.280 nan 0.000 0.462 268 S N 2.461 117.952 115.700 -0.347 0.000 2.568 268 S HA 0.283 4.754 4.470 0.003 0.000 0.232 268 S C 1.339 175.622 174.600 -0.529 0.000 0.975 268 S CA 0.121 58.162 58.200 -0.265 0.000 0.949 268 S CB -0.341 62.836 63.200 -0.039 0.000 0.829 268 S HN 1.611 nan 8.310 nan 0.000 0.479 269 G N 1.206 109.146 108.800 -1.432 0.000 2.189 269 G HA2 -0.282 3.680 3.960 0.003 0.000 0.267 269 G HA3 -0.282 3.680 3.960 0.003 0.000 0.267 269 G C 0.615 175.218 174.900 -0.496 0.000 0.975 269 G CA 0.776 45.160 45.100 -1.193 0.000 0.644 269 G HN 0.589 nan 8.290 nan 0.000 0.537 270 E N -1.405 118.594 120.200 -0.335 0.000 2.399 270 E HA 0.164 4.516 4.350 0.003 0.000 0.206 270 E C 0.165 176.805 176.600 0.067 0.000 0.812 270 E CA 0.176 56.582 56.400 0.009 0.000 1.138 270 E CB 0.697 30.476 29.700 0.131 0.000 1.140 270 E HN 0.642 nan 8.360 nan 0.000 0.536 271 H N -0.254 118.917 119.070 0.168 0.000 2.806 271 H HA 0.361 4.919 4.556 0.003 0.000 0.367 271 H C -1.265 174.290 175.328 0.378 0.000 1.136 271 H CA -0.705 55.509 56.048 0.276 0.000 1.178 271 H CB 2.148 32.062 29.762 0.253 0.000 1.718 271 H HN -0.069 nan 8.280 nan 0.000 0.540 272 L N 3.288 124.802 121.223 0.486 0.000 2.312 272 L HA 0.534 4.876 4.340 0.003 0.000 0.281 272 L C -1.169 175.853 176.870 0.253 0.000 1.070 272 L CA -0.034 55.053 54.840 0.411 0.000 0.805 272 L CB 0.277 42.471 42.059 0.224 0.000 1.174 272 L HN 0.629 nan 8.230 nan 0.000 0.434 273 I N 5.220 125.933 120.570 0.238 0.000 2.468 273 I HA 0.601 4.773 4.170 0.003 0.000 0.285 273 I C -0.520 175.753 176.117 0.260 0.000 1.039 273 I CA -0.391 61.017 61.300 0.180 0.000 1.074 273 I CB 1.726 39.779 38.000 0.089 0.000 1.228 273 I HN 0.825 nan 8.210 nan 0.000 0.436 274 A N 6.983 129.894 122.820 0.151 0.000 2.337 274 A HA 0.936 5.258 4.320 0.003 0.000 0.329 274 A C -1.014 176.616 177.584 0.077 0.000 1.146 274 A CA -0.337 51.737 52.037 0.062 0.000 0.800 274 A CB 0.844 19.774 19.000 -0.116 0.000 1.220 274 A HN 0.617 nan 8.150 nan 0.000 0.472 275 F N -0.071 119.856 119.950 -0.039 0.000 2.631 275 F HA 0.819 5.348 4.527 0.003 0.000 0.308 275 F C -0.397 175.359 175.800 -0.073 0.000 1.097 275 F CA -0.623 57.329 58.000 -0.080 0.000 0.952 275 F CB 1.620 40.547 39.000 -0.121 0.000 1.307 275 F HN 0.747 nan 8.300 nan 0.000 0.450 276 S N 0.571 116.314 115.700 0.072 0.000 2.562 276 S HA 0.663 5.135 4.470 0.003 0.000 0.274 276 S C -1.459 173.214 174.600 0.120 0.000 1.160 276 S CA -0.785 57.453 58.200 0.063 0.000 0.933 276 S CB 1.058 64.211 63.200 -0.078 0.000 1.100 276 S HN 0.855 nan 8.310 nan 0.000 0.468 277 S N 3.225 119.031 115.700 0.177 0.000 2.562 277 S HA 0.735 5.207 4.470 0.003 0.000 0.275 277 S C 0.453 175.077 174.600 0.040 0.000 1.281 277 S CA -0.750 57.552 58.200 0.170 0.000 1.045 277 S CB 0.261 63.625 63.200 0.272 0.000 0.962 277 S HN 0.940 nan 8.310 nan 0.000 0.503 278 I N -1.494 119.062 120.570 -0.024 0.000 3.294 278 I HA 0.645 4.816 4.170 0.003 0.000 0.311 278 I C -1.137 174.967 176.117 -0.020 0.000 1.111 278 I CA -1.439 59.858 61.300 -0.004 0.000 0.976 278 I CB 1.710 39.730 38.000 0.033 0.000 1.260 278 I HN 0.289 nan 8.210 nan 0.000 0.474 279 K N 1.558 121.974 120.400 0.026 0.000 2.185 279 K HA 0.427 4.749 4.320 0.003 0.000 0.269 279 K C -1.748 174.930 176.600 0.129 0.000 0.987 279 K CA -0.327 55.979 56.287 0.031 0.000 0.865 279 K CB 2.134 34.639 32.500 0.007 0.000 1.090 279 K HN 0.519 nan 8.250 nan 0.000 0.450 280 F N 4.317 124.235 119.950 -0.053 0.000 2.451 280 F HA 0.106 4.636 4.527 0.005 0.000 0.367 280 F C 0.646 176.448 175.800 0.003 0.000 1.100 280 F CA -0.409 57.582 58.000 -0.015 0.000 1.171 280 F CB -0.049 38.931 39.000 -0.034 0.000 1.405 280 F HN 0.459 nan 8.300 nan 0.000 0.482 281 V N 0.454 120.208 119.914 -0.267 0.000 0.404 281 V HA -0.433 3.689 4.120 0.003 0.000 0.091 281 V C 1.518 177.572 176.094 -0.067 0.000 2.708 281 V CA 1.884 64.047 62.300 -0.228 0.000 3.794 281 V CB -2.211 29.419 31.823 -0.321 0.000 1.058 281 V HN 0.728 nan 8.190 nan 0.000 1.110 282 S N 2.536 118.235 115.700 -0.003 0.000 2.154 282 S HA 0.347 4.819 4.470 0.003 0.000 0.201 282 S C 0.704 175.315 174.600 0.019 0.000 1.305 282 S CA 0.646 58.865 58.200 0.032 0.000 1.238 282 S CB 0.062 63.296 63.200 0.056 0.000 0.810 282 S HN 1.481 nan 8.310 nan 0.000 0.411 283 N N -0.967 117.744 118.700 0.020 0.000 2.330 283 N HA 0.163 4.905 4.740 0.003 0.000 0.249 283 N C -1.272 174.214 175.510 -0.039 0.000 1.413 283 N CA -0.371 52.676 53.050 -0.006 0.000 0.817 283 N CB -0.283 38.204 38.487 0.000 0.000 1.362 283 N HN 0.387 nan 8.380 nan 0.000 0.499 284 E N 2.229 122.409 120.200 -0.033 0.000 2.366 284 E HA 0.208 4.560 4.350 0.003 0.000 0.266 284 E C -2.231 174.266 176.600 -0.170 0.000 1.015 284 E CA -1.298 55.047 56.400 -0.093 0.000 0.906 284 E CB 0.917 30.602 29.700 -0.024 0.000 0.979 284 E HN 0.251 nan 8.360 nan 0.000 0.443 285 P HA 0.043 nan 4.420 nan 0.000 0.271 285 P C -0.551 176.468 177.300 -0.469 0.000 1.216 285 P CA -0.224 62.637 63.100 -0.399 0.000 0.771 285 P CB 0.427 31.794 31.700 -0.556 0.000 0.864 286 L N 4.909 125.891 121.223 -0.401 0.000 2.322 286 L HA 0.389 4.731 4.340 0.003 0.000 0.281 286 L C -0.556 176.009 176.870 -0.508 0.000 1.014 286 L CA -0.338 54.238 54.840 -0.441 0.000 0.815 286 L CB 0.559 42.447 42.059 -0.285 0.000 1.247 286 L HN 0.381 nan 8.230 nan 0.000 0.421 287 H N 6.123 125.124 119.070 -0.116 0.000 2.556 287 H HA 0.373 4.931 4.556 0.003 0.000 0.310 287 H C -0.805 174.419 175.328 -0.174 0.000 1.057 287 H CA -0.730 55.238 56.048 -0.134 0.000 1.264 287 H CB 1.029 30.694 29.762 -0.160 0.000 1.404 287 H HN 0.401 nan 8.280 nan 0.000 0.462 288 L N 4.604 125.802 121.223 -0.042 0.000 2.331 288 L HA 0.185 4.527 4.340 0.003 0.000 0.278 288 L C 0.302 177.165 176.870 -0.012 0.000 1.106 288 L CA 0.127 54.925 54.840 -0.071 0.000 0.824 288 L CB 0.507 42.517 42.059 -0.082 0.000 1.142 288 L HN 0.453 nan 8.230 nan 0.000 0.443 289 I N 4.568 125.131 120.570 -0.012 0.000 2.498 289 I HA 0.436 4.608 4.170 0.003 0.000 0.290 289 I C -0.178 175.965 176.117 0.043 0.000 1.032 289 I CA -0.414 60.897 61.300 0.018 0.000 1.073 289 I CB 1.970 39.963 38.000 -0.011 0.000 1.251 289 I HN 0.466 nan 8.210 nan 0.000 0.426 290 I N 4.834 125.407 120.570 0.005 0.000 2.404 290 I HA 0.327 4.499 4.170 0.003 0.000 0.293 290 I C -0.785 175.346 176.117 0.024 0.000 0.992 290 I CA -0.422 60.859 61.300 -0.032 0.000 1.149 290 I CB 2.099 39.930 38.000 -0.282 0.000 1.315 290 I HN 0.442 nan 8.210 nan 0.000 0.446 291 D N 7.770 128.230 120.400 0.099 0.000 2.575 291 D HA 0.491 5.133 4.640 0.003 0.000 0.250 291 D C -1.497 174.934 176.300 0.219 0.000 1.279 291 D CA -0.220 53.875 54.000 0.159 0.000 0.925 291 D CB 1.184 42.101 40.800 0.194 0.000 1.261 291 D HN 0.303 nan 8.370 nan 0.000 0.567 292 L N 2.531 123.883 121.223 0.214 0.000 2.362 292 L HA 0.511 4.853 4.340 0.003 0.000 0.275 292 L C 0.657 177.609 176.870 0.137 0.000 0.998 292 L CA -0.972 53.981 54.840 0.189 0.000 0.820 292 L CB 1.977 44.120 42.059 0.141 0.000 1.270 292 L HN 0.430 nan 8.230 nan 0.000 0.415 293 S N 0.789 116.497 115.700 0.012 0.000 2.603 293 S HA 0.224 4.696 4.470 0.003 0.000 0.268 293 S C 0.766 175.321 174.600 -0.075 0.000 1.317 293 S CA -0.510 57.517 58.200 -0.287 0.000 1.012 293 S CB 0.993 64.008 63.200 -0.309 0.000 0.926 293 S HN 0.738 nan 8.310 nan 0.000 0.539 294 N N 1.197 119.865 118.700 -0.054 0.000 2.058 294 N HA -0.291 4.451 4.740 0.003 0.000 0.200 294 N C 1.791 177.308 175.510 0.010 0.000 1.033 294 N CA 2.004 55.072 53.050 0.030 0.000 0.880 294 N CB -0.369 38.156 38.487 0.064 0.000 1.069 294 N HN 0.885 nan 8.380 nan 0.000 0.461 295 E N 0.762 120.961 120.200 -0.001 0.000 2.108 295 E HA -0.319 4.033 4.350 0.003 0.000 0.203 295 E C 1.970 178.584 176.600 0.024 0.000 1.022 295 E CA 1.553 57.960 56.400 0.011 0.000 0.823 295 E CB 0.022 29.728 29.700 0.011 0.000 0.744 295 E HN 0.429 nan 8.360 nan 0.000 0.456 296 Q N -0.179 119.640 119.800 0.031 0.000 2.172 296 Q HA -0.029 4.313 4.340 0.003 0.000 0.200 296 Q C 1.897 177.934 176.000 0.060 0.000 0.964 296 Q CA 0.591 56.431 55.803 0.062 0.000 0.855 296 Q CB 0.035 28.829 28.738 0.095 0.000 0.918 296 Q HN 0.347 nan 8.270 nan 0.000 0.444 297 L N 1.747 122.995 121.223 0.041 0.000 2.955 297 L HA -0.066 4.276 4.340 0.003 0.000 0.260 297 L C 0.894 177.773 176.870 0.014 0.000 1.146 297 L CA 0.113 54.966 54.840 0.023 0.000 0.905 297 L CB -0.656 41.393 42.059 -0.017 0.000 1.136 297 L HN 0.120 nan 8.230 nan 0.000 0.438 298 S N -0.479 115.236 115.700 0.025 0.000 3.697 298 S HA 0.109 4.581 4.470 0.003 0.000 0.207 298 S C 0.374 174.986 174.600 0.021 0.000 1.459 298 S CA -0.652 57.559 58.200 0.019 0.000 1.122 298 S CB -0.303 62.910 63.200 0.021 0.000 1.311 298 S HN 0.228 nan 8.310 nan 0.000 0.487 299 K N 2.504 122.914 120.400 0.018 0.000 2.250 299 K HA 0.300 4.622 4.320 0.003 0.000 0.285 299 K C 0.388 176.988 176.600 -0.001 0.000 1.097 299 K CA -0.650 55.645 56.287 0.014 0.000 0.913 299 K CB 0.477 32.990 32.500 0.021 0.000 1.179 299 K HN 0.340 nan 8.250 nan 0.000 0.462 300 R N 1.082 121.580 120.500 -0.003 0.000 2.271 300 R HA 0.621 4.963 4.340 0.003 0.000 0.175 300 R C -0.298 175.991 176.300 -0.018 0.000 1.055 300 R CA -0.786 55.309 56.100 -0.008 0.000 1.336 300 R CB 0.022 30.320 30.300 -0.004 0.000 1.733 300 R HN 0.612 nan 8.270 nan 0.000 0.565 301 A N -0.581 122.229 122.820 -0.017 0.000 2.573 301 A HA 0.461 4.783 4.320 0.003 0.000 0.299 301 A C -0.809 176.763 177.584 -0.019 0.000 1.060 301 A CA -0.240 51.783 52.037 -0.023 0.000 0.736 301 A CB 1.458 20.442 19.000 -0.025 0.000 1.280 301 A HN 0.494 nan 8.150 nan 0.000 0.401 302 T N 0.000 114.540 114.554 -0.023 0.000 3.816 302 T HA 0.000 4.352 4.350 0.003 0.000 0.228 302 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 302 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 302 T HN 0.000 nan 8.240 nan 0.000 0.658