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 3li8_1_A DATA FIRST_RESID 41 DATA SEQUENCE KLAYEKSIEX AGNYANQFDA QXEANQAIAR TLACTXAEYG SQDREEAXSI DATA SEQUENCE IKRILNENPQ LIGVYLGYEP DAFDGRDKNY INAPGHDSTG RFVPYCNKIN DATA SEQUENCE GPVIIEPLVH YDSSDYYQLP KTTGKDTLTE PYFYEGIFXV SYDSPIFKNG DATA SEQUENCE EFAGIAGVDV PLEYVDDVAS SIRTFDTGYA FXVSNTGIFL SHPTQKNWIG DATA SEQUENCE EKSLSDFDVE EIKNAASDIR EGIGGHVEIK DPITGKTVIX FYEPVKTGDF DATA SEQUENCE SFVLVVPKEE XLA 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.660 176.600 0.099 0.000 0.988 41 K CA 0.000 56.309 56.287 0.037 0.000 0.838 41 K CB 0.000 32.520 32.500 0.034 0.000 1.064 42 L N 2.297 123.576 121.223 0.093 0.000 2.217 42 L HA -0.004 4.336 4.340 0.001 0.000 0.211 42 L C 2.083 179.026 176.870 0.123 0.000 1.107 42 L CA 1.592 56.485 54.840 0.088 0.000 0.783 42 L CB -0.270 41.827 42.059 0.064 0.000 0.919 42 L HN 0.890 nan 8.230 nan 0.000 0.442 43 A N -0.762 122.162 122.820 0.173 0.000 1.898 43 A HA -0.220 4.101 4.320 0.001 0.000 0.216 43 A C 1.980 179.661 177.584 0.163 0.000 1.181 43 A CA 1.214 53.371 52.037 0.201 0.000 0.620 43 A CB -0.684 18.418 19.000 0.170 0.000 0.819 43 A HN 0.303 nan 8.150 nan 0.000 0.442 44 Y N 0.454 120.775 120.300 0.034 0.000 2.145 44 Y HA -0.191 4.359 4.550 0.001 0.000 0.286 44 Y C 2.512 178.378 175.900 -0.056 0.000 1.145 44 Y CA 1.890 60.009 58.100 0.031 0.000 1.148 44 Y CB -0.457 38.035 38.460 0.053 0.000 0.981 44 Y HN 0.440 nan 8.280 nan 0.000 0.507 45 E N 0.029 120.321 120.200 0.154 0.000 2.085 45 E HA -0.258 4.093 4.350 0.001 0.000 0.194 45 E C 2.195 178.785 176.600 -0.016 0.000 0.994 45 E CA 1.355 57.793 56.400 0.063 0.000 0.801 45 E CB -0.190 29.546 29.700 0.060 0.000 0.743 45 E HN 0.361 nan 8.360 nan 0.000 0.453 46 K N 0.873 121.262 120.400 -0.019 0.000 2.057 46 K HA -0.138 4.183 4.320 0.001 0.000 0.207 46 K C 2.183 178.691 176.600 -0.153 0.000 1.049 46 K CA 1.514 57.763 56.287 -0.063 0.000 0.931 46 K CB -0.006 32.474 32.500 -0.033 0.000 0.714 46 K HN -0.055 nan 8.250 nan 0.000 0.440 47 S N 1.200 116.737 115.700 -0.273 0.000 2.382 47 S HA -0.094 4.377 4.470 0.001 0.000 0.228 47 S C 1.933 176.181 174.600 -0.588 0.000 1.027 47 S CA 1.297 59.137 58.200 -0.600 0.000 0.991 47 S CB -0.218 62.224 63.200 -1.264 0.000 0.823 47 S HN 0.284 nan 8.310 nan 0.000 0.469 48 I N 1.173 121.503 120.570 -0.401 0.000 2.142 48 I HA -0.122 4.049 4.170 0.001 0.000 0.240 48 I C 1.441 177.521 176.117 -0.062 0.000 1.078 48 I CA 0.794 62.027 61.300 -0.112 0.000 1.343 48 I CB -0.282 37.749 38.000 0.053 0.000 1.046 48 I HN 0.200 nan 8.210 nan 0.000 0.405 52 G N 0.944 109.773 108.800 0.048 0.000 2.394 52 G HA2 -0.158 3.802 3.960 0.001 0.000 0.215 52 G HA3 -0.158 3.802 3.960 0.001 0.000 0.215 52 G C 1.339 176.212 174.900 -0.045 0.000 1.165 52 G CA 1.607 46.724 45.100 0.028 0.000 0.784 52 G HN 0.484 nan 8.290 nan 0.000 0.535 53 N N 0.229 118.853 118.700 -0.126 0.000 2.036 53 N HA -0.161 4.580 4.740 0.001 0.000 0.195 53 N C 1.933 177.280 175.510 -0.273 0.000 1.037 53 N CA 1.333 54.250 53.050 -0.222 0.000 0.855 53 N CB -0.485 37.804 38.487 -0.330 0.000 1.033 53 N HN 0.366 nan 8.380 nan 0.000 0.423 54 Y N 0.843 120.936 120.300 -0.345 0.000 2.242 54 Y HA 0.026 4.576 4.550 0.001 0.000 0.291 54 Y C 2.464 178.188 175.900 -0.294 0.000 1.137 54 Y CA 1.159 58.938 58.100 -0.535 0.000 1.181 54 Y CB -0.862 36.681 38.460 -1.528 0.000 0.989 54 Y HN 0.143 nan 8.280 nan 0.000 0.527 55 A N 0.414 123.197 122.820 -0.062 0.000 1.883 55 A HA -0.276 4.044 4.320 0.001 0.000 0.217 55 A C 1.971 179.666 177.584 0.186 0.000 1.186 55 A CA 2.291 54.437 52.037 0.181 0.000 0.624 55 A CB -1.033 18.086 19.000 0.199 0.000 0.822 55 A HN 0.608 nan 8.150 nan 0.000 0.444 56 N N -0.672 118.077 118.700 0.082 0.000 2.270 56 N HA -0.121 4.620 4.740 0.001 0.000 0.181 56 N C 1.958 177.496 175.510 0.047 0.000 1.016 56 N CA 1.185 54.271 53.050 0.059 0.000 0.870 56 N CB -0.184 38.309 38.487 0.010 0.000 0.979 56 N HN 0.630 nan 8.380 nan 0.000 0.431 57 Q N -0.074 119.732 119.800 0.011 0.000 2.061 57 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 57 Q C 1.327 177.314 176.000 -0.021 0.000 0.984 57 Q CA 1.374 57.147 55.803 -0.050 0.000 0.846 57 Q CB -0.182 28.481 28.738 -0.125 0.000 0.902 57 Q HN 0.410 nan 8.270 nan 0.000 0.421 58 F N 0.660 120.671 119.950 0.101 0.000 2.234 58 F HA -0.162 4.365 4.527 0.001 0.000 0.299 58 F C 1.982 177.864 175.800 0.137 0.000 1.087 58 F CA 1.301 59.404 58.000 0.172 0.000 1.340 58 F CB -0.138 39.002 39.000 0.234 0.000 1.031 58 F HN 0.111 nan 8.300 nan 0.000 0.500 59 D N -0.004 120.554 120.400 0.263 0.000 2.178 59 D HA -0.148 4.493 4.640 0.001 0.000 0.201 59 D C 2.197 178.551 176.300 0.091 0.000 0.980 59 D CA 1.141 55.238 54.000 0.160 0.000 0.842 59 D CB -0.101 40.768 40.800 0.114 0.000 0.948 59 D HN 0.159 nan 8.370 nan 0.000 0.472 60 A N -0.273 122.581 122.820 0.057 0.000 1.883 60 A HA -0.153 4.167 4.320 0.001 0.000 0.217 60 A C 1.609 179.185 177.584 -0.013 0.000 1.186 60 A CA 1.324 53.364 52.037 0.005 0.000 0.624 60 A CB -0.722 18.265 19.000 -0.022 0.000 0.822 60 A HN 0.375 nan 8.150 nan 0.000 0.444 64 A N 1.884 124.633 122.820 -0.119 0.000 1.873 64 A HA -0.161 4.160 4.320 0.001 0.000 0.215 64 A C 1.833 179.286 177.584 -0.219 0.000 1.186 64 A CA 1.698 53.652 52.037 -0.138 0.000 0.616 64 A CB -0.504 18.425 19.000 -0.119 0.000 0.823 64 A HN 0.101 nan 8.150 nan 0.000 0.442 65 N N -0.323 118.175 118.700 -0.337 0.000 2.120 65 N HA -0.198 4.542 4.740 0.001 0.000 0.188 65 N C 1.890 177.025 175.510 -0.625 0.000 1.024 65 N CA 1.571 54.308 53.050 -0.522 0.000 0.852 65 N CB -0.525 37.511 38.487 -0.751 0.000 1.003 65 N HN 0.768 nan 8.380 nan 0.000 0.424 66 Q N 0.596 120.012 119.800 -0.639 0.000 2.096 66 Q HA -0.098 4.243 4.340 0.001 0.000 0.204 66 Q C 1.783 177.702 176.000 -0.135 0.000 0.982 66 Q CA 1.838 57.484 55.803 -0.260 0.000 0.850 66 Q CB -0.108 28.619 28.738 -0.018 0.000 0.901 66 Q HN 0.370 nan 8.270 nan 0.000 0.422 67 A N 0.290 123.030 122.820 -0.134 0.000 2.015 67 A HA -0.111 4.209 4.320 0.001 0.000 0.219 67 A C 1.907 179.433 177.584 -0.097 0.000 1.163 67 A CA 1.024 53.008 52.037 -0.088 0.000 0.646 67 A CB -0.468 18.486 19.000 -0.077 0.000 0.806 67 A HN 0.492 nan 8.150 nan 0.000 0.448 68 I N -0.488 120.000 120.570 -0.135 0.000 2.193 68 I HA -0.216 3.954 4.170 0.001 0.000 0.240 68 I C 2.987 179.035 176.117 -0.115 0.000 1.084 68 I CA 0.992 62.219 61.300 -0.122 0.000 1.365 68 I CB -0.404 37.510 38.000 -0.144 0.000 1.064 68 I HN 0.327 nan 8.210 nan 0.000 0.410 69 A N 0.794 123.537 122.820 -0.128 0.000 1.908 69 A HA -0.265 4.056 4.320 0.001 0.000 0.218 69 A C 2.421 179.955 177.584 -0.083 0.000 1.181 69 A CA 1.965 53.933 52.037 -0.115 0.000 0.627 69 A CB -0.688 18.261 19.000 -0.085 0.000 0.818 69 A HN 0.356 nan 8.150 nan 0.000 0.445 70 R N -0.978 119.489 120.500 -0.055 0.000 2.075 70 R HA -0.096 4.245 4.340 0.001 0.000 0.232 70 R C 2.101 178.382 176.300 -0.032 0.000 1.126 70 R CA 1.937 58.019 56.100 -0.029 0.000 0.963 70 R CB -0.509 29.786 30.300 -0.009 0.000 0.858 70 R HN 0.480 nan 8.270 nan 0.000 0.435 71 T N 1.536 116.065 114.554 -0.042 0.000 2.821 71 T HA -0.128 4.222 4.350 0.001 0.000 0.267 71 T C 1.582 176.257 174.700 -0.042 0.000 1.046 71 T CA 1.088 63.167 62.100 -0.036 0.000 1.139 71 T CB -0.186 68.657 68.868 -0.041 0.000 0.871 71 T HN 0.135 nan 8.240 nan 0.000 0.454 72 L N 1.512 122.697 121.223 -0.063 0.000 2.046 72 L HA 0.079 4.420 4.340 0.001 0.000 0.208 72 L C 2.558 179.390 176.870 -0.063 0.000 1.077 72 L CA 1.781 56.577 54.840 -0.073 0.000 0.747 72 L CB -1.039 40.958 42.059 -0.104 0.000 0.896 72 L HN 0.217 nan 8.230 nan 0.000 0.432 73 A N -1.462 121.317 122.820 -0.069 0.000 1.873 73 A HA -0.218 4.103 4.320 0.001 0.000 0.215 73 A C 2.390 179.963 177.584 -0.019 0.000 1.186 73 A CA 1.705 53.699 52.037 -0.071 0.000 0.616 73 A CB -1.452 17.496 19.000 -0.086 0.000 0.823 73 A HN 0.606 nan 8.150 nan 0.000 0.442 74 C N -0.663 118.637 119.300 0.001 0.000 2.425 74 C HA -0.004 4.456 4.460 0.001 0.000 0.277 74 C C 1.834 176.845 174.990 0.036 0.000 1.280 74 C CA 0.952 59.988 59.018 0.030 0.000 1.744 74 C CB -1.431 26.323 27.740 0.024 0.000 1.989 74 C HN 0.559 nan 8.230 nan 0.000 0.491 78 E N -0.720 119.557 120.200 0.127 0.000 2.476 78 E HA 0.158 4.509 4.350 0.001 0.000 0.196 78 E C -0.743 175.947 176.600 0.150 0.000 1.029 78 E CA -0.069 56.398 56.400 0.110 0.000 0.896 78 E CB 0.223 29.976 29.700 0.089 0.000 1.012 78 E HN 0.529 nan 8.360 nan 0.000 0.475 79 Y N 1.490 121.797 120.300 0.012 0.000 2.632 79 Y HA 0.326 4.877 4.550 0.001 0.000 0.336 79 Y C 1.433 177.264 175.900 -0.116 0.000 1.237 79 Y CA -0.698 57.391 58.100 -0.018 0.000 1.595 79 Y CB 0.150 38.637 38.460 0.044 0.000 1.508 79 Y HN -0.036 nan 8.280 nan 0.000 0.480 80 G N 0.857 109.539 108.800 -0.197 0.000 2.650 80 G HA2 -0.152 3.809 3.960 0.001 0.000 0.214 80 G HA3 -0.152 3.809 3.960 0.001 0.000 0.214 80 G C 1.559 176.199 174.900 -0.433 0.000 1.136 80 G CA 0.661 45.597 45.100 -0.274 0.000 0.789 80 G HN 0.571 nan 8.290 nan 0.000 0.536 81 S N 0.249 115.556 115.700 -0.656 0.000 2.419 81 S HA -0.106 4.365 4.470 0.001 0.000 0.235 81 S C 1.286 175.495 174.600 -0.652 0.000 1.019 81 S CA 0.847 58.659 58.200 -0.648 0.000 0.982 81 S CB -0.208 62.526 63.200 -0.777 0.000 0.789 81 S HN 0.619 nan 8.310 nan 0.000 0.490 82 Q N 0.720 119.976 119.800 -0.907 0.000 2.453 82 Q HA -0.194 4.146 4.340 0.001 0.000 0.294 82 Q C -0.807 174.996 176.000 -0.329 0.000 1.295 82 Q CA 0.440 55.733 55.803 -0.850 0.000 0.853 82 Q CB -1.265 27.070 28.738 -0.671 0.000 1.193 82 Q HN 0.388 nan 8.270 nan 0.000 0.461 83 D N -0.346 120.032 120.400 -0.036 0.000 2.427 83 D HA 0.171 4.812 4.640 0.001 0.000 0.226 83 D C 0.813 177.262 176.300 0.249 0.000 1.076 83 D CA -0.363 53.709 54.000 0.121 0.000 0.849 83 D CB 0.690 41.541 40.800 0.086 0.000 1.052 83 D HN 0.163 nan 8.370 nan 0.000 0.515 84 R N 2.408 122.895 120.500 -0.022 0.000 2.073 84 R HA -0.121 4.220 4.340 0.001 0.000 0.229 84 R C 1.441 177.750 176.300 0.016 0.000 1.120 84 R CA 0.895 56.745 56.100 -0.416 0.000 0.967 84 R CB 0.146 29.973 30.300 -0.787 0.000 0.862 84 R HN 0.395 nan 8.270 nan 0.000 0.436 85 E N 1.237 121.477 120.200 0.067 0.000 2.051 85 E HA -0.227 4.123 4.350 0.001 0.000 0.192 85 E C 1.784 178.465 176.600 0.135 0.000 0.991 85 E CA 1.580 58.049 56.400 0.115 0.000 0.799 85 E CB 0.020 29.779 29.700 0.099 0.000 0.748 85 E HN 0.301 nan 8.360 nan 0.000 0.449 86 E N -0.182 120.114 120.200 0.161 0.000 2.077 86 E HA -0.099 4.251 4.350 0.001 0.000 0.193 86 E C 0.703 177.407 176.600 0.173 0.000 0.989 86 E CA 0.681 57.187 56.400 0.177 0.000 0.800 86 E CB -0.198 29.645 29.700 0.237 0.000 0.746 86 E HN 0.300 nan 8.360 nan 0.000 0.452 90 I N 3.393 123.970 120.570 0.011 0.000 2.202 90 I HA -0.144 4.026 4.170 0.001 0.000 0.242 90 I C 2.287 178.382 176.117 -0.037 0.000 1.091 90 I CA 1.774 63.062 61.300 -0.020 0.000 1.368 90 I CB -0.266 37.704 38.000 -0.049 0.000 1.058 90 I HN 0.435 nan 8.210 nan 0.000 0.410 91 I N -1.141 119.404 120.570 -0.042 0.000 2.546 91 I HA -0.181 3.990 4.170 0.001 0.000 0.255 91 I C 2.441 178.526 176.117 -0.054 0.000 1.163 91 I CA 1.286 62.550 61.300 -0.061 0.000 1.457 91 I CB -0.503 37.451 38.000 -0.076 0.000 1.092 91 I HN 0.105 nan 8.210 nan 0.000 0.434 92 K N 1.578 121.955 120.400 -0.039 0.000 2.057 92 K HA -0.215 4.106 4.320 0.001 0.000 0.206 92 K C 2.439 179.020 176.600 -0.032 0.000 1.050 92 K CA 1.347 57.613 56.287 -0.036 0.000 0.935 92 K CB -0.084 32.404 32.500 -0.020 0.000 0.715 92 K HN 0.148 nan 8.250 nan 0.000 0.439 93 R N 1.239 121.724 120.500 -0.025 0.000 2.073 93 R HA -0.044 4.296 4.340 0.001 0.000 0.234 93 R C 1.982 178.262 176.300 -0.034 0.000 1.134 93 R CA 1.726 57.812 56.100 -0.024 0.000 0.952 93 R CB -0.644 29.646 30.300 -0.017 0.000 0.850 93 R HN 0.311 nan 8.270 nan 0.000 0.433 94 I N 0.333 120.877 120.570 -0.043 0.000 2.208 94 I HA -0.288 3.883 4.170 0.001 0.000 0.245 94 I C 2.157 178.241 176.117 -0.054 0.000 1.097 94 I CA 1.175 62.443 61.300 -0.054 0.000 1.363 94 I CB -0.402 37.558 38.000 -0.067 0.000 1.051 94 I HN 0.225 nan 8.210 nan 0.000 0.413 95 L N 1.048 122.238 121.223 -0.054 0.000 2.017 95 L HA -0.202 4.139 4.340 0.001 0.000 0.208 95 L C 2.126 178.971 176.870 -0.042 0.000 1.073 95 L CA 1.960 56.769 54.840 -0.052 0.000 0.745 95 L CB -0.819 41.203 42.059 -0.062 0.000 0.894 95 L HN 0.195 nan 8.230 nan 0.000 0.432 96 N N -0.140 118.539 118.700 -0.036 0.000 2.309 96 N HA -0.130 4.611 4.740 0.001 0.000 0.182 96 N C 1.422 176.915 175.510 -0.028 0.000 1.018 96 N CA 1.027 54.060 53.050 -0.028 0.000 0.876 96 N CB -0.149 38.325 38.487 -0.022 0.000 0.972 96 N HN 0.482 nan 8.380 nan 0.000 0.434 97 E N 0.340 120.520 120.200 -0.033 0.000 2.489 97 E HA 0.104 4.454 4.350 0.001 0.000 0.193 97 E C -0.267 176.308 176.600 -0.042 0.000 1.057 97 E CA 0.148 56.527 56.400 -0.035 0.000 0.866 97 E CB 0.066 29.745 29.700 -0.035 0.000 0.916 97 E HN 0.265 nan 8.360 nan 0.000 0.500 98 N N 0.998 119.671 118.700 -0.045 0.000 2.790 98 N HA 0.150 4.890 4.740 0.001 0.000 0.256 98 N C -2.337 173.145 175.510 -0.047 0.000 1.409 98 N CA -1.179 51.838 53.050 -0.055 0.000 0.799 98 N CB 1.793 40.241 38.487 -0.066 0.000 1.170 98 N HN -0.133 nan 8.380 nan 0.000 0.507 99 P HA -0.145 nan 4.420 nan 0.000 0.228 99 P C 1.547 178.829 177.300 -0.031 0.000 1.151 99 P CA 1.014 64.096 63.100 -0.030 0.000 0.770 99 P CB 0.353 32.036 31.700 -0.028 0.000 0.786 100 Q N -0.471 119.296 119.800 -0.055 0.000 2.451 100 Q HA -0.003 4.338 4.340 0.001 0.000 0.206 100 Q C 0.303 176.289 176.000 -0.022 0.000 0.947 100 Q CA 0.666 56.428 55.803 -0.067 0.000 0.937 100 Q CB -0.537 28.117 28.738 -0.140 0.000 1.025 100 Q HN 0.284 nan 8.270 nan 0.000 0.511 101 L N 0.691 121.903 121.223 -0.020 0.000 2.360 101 L HA 0.431 4.772 4.340 0.001 0.000 0.271 101 L C 1.024 177.904 176.870 0.016 0.000 1.057 101 L CA -0.433 54.410 54.840 0.005 0.000 0.803 101 L CB 1.363 43.412 42.059 -0.017 0.000 1.207 101 L HN -0.018 nan 8.230 nan 0.000 0.445 102 I N -0.190 120.404 120.570 0.040 0.000 4.288 102 I HA 0.334 4.504 4.170 0.001 0.000 0.331 102 I C 0.510 176.619 176.117 -0.013 0.000 1.322 102 I CA 0.177 61.496 61.300 0.032 0.000 1.149 102 I CB 0.865 38.907 38.000 0.071 0.000 1.112 102 I HN 0.629 nan 8.210 nan 0.000 0.403 103 G N 0.309 109.119 108.800 0.016 0.000 2.718 103 G HA2 0.596 4.556 3.960 0.001 0.000 0.295 103 G HA3 0.596 4.556 3.960 0.001 0.000 0.295 103 G C -1.920 173.030 174.900 0.083 0.000 1.421 103 G CA -0.281 44.775 45.100 -0.074 0.000 0.902 103 G HN -0.169 nan 8.290 nan 0.000 0.501 104 V N 1.244 121.183 119.914 0.042 0.000 2.808 104 V HA 0.781 4.902 4.120 0.001 0.000 0.308 104 V C -1.086 175.072 176.094 0.106 0.000 1.099 104 V CA -0.767 61.537 62.300 0.007 0.000 0.920 104 V CB 1.246 33.025 31.823 -0.074 0.000 1.014 104 V HN 1.033 nan 8.190 nan 0.000 0.425 105 Y N 2.638 122.920 120.300 -0.030 0.000 2.638 105 Y HA 0.885 5.435 4.550 0.001 0.000 0.335 105 Y C -1.633 174.217 175.900 -0.084 0.000 1.155 105 Y CA -1.483 56.597 58.100 -0.032 0.000 1.046 105 Y CB 1.601 40.151 38.460 0.149 0.000 1.303 105 Y HN 0.431 nan 8.280 nan 0.000 0.460 106 L N 1.528 122.748 121.223 -0.005 0.000 2.370 106 L HA 0.948 5.288 4.340 0.001 0.000 0.266 106 L C -0.294 176.544 176.870 -0.053 0.000 1.002 106 L CA -1.154 53.625 54.840 -0.102 0.000 0.818 106 L CB 2.665 44.630 42.059 -0.158 0.000 1.325 106 L HN 1.040 nan 8.230 nan 0.000 0.418 107 G N 0.920 109.691 108.800 -0.048 0.000 2.739 107 G HA2 0.598 4.559 3.960 0.001 0.000 0.291 107 G HA3 0.598 4.559 3.960 0.001 0.000 0.291 107 G C -1.976 172.943 174.900 0.032 0.000 1.478 107 G CA -0.179 44.979 45.100 0.096 0.000 1.062 107 G HN 0.252 nan 8.290 nan 0.000 0.532 108 Y N 1.078 121.424 120.300 0.076 0.000 2.446 108 Y HA 0.416 4.967 4.550 0.001 0.000 0.338 108 Y C 0.881 176.878 175.900 0.161 0.000 1.055 108 Y CA -0.854 57.315 58.100 0.115 0.000 1.101 108 Y CB 1.591 40.156 38.460 0.174 0.000 1.221 108 Y HN 0.398 nan 8.280 nan 0.000 0.460 109 E N 2.806 123.212 120.200 0.343 0.000 2.425 109 E HA 0.066 4.417 4.350 0.001 0.000 0.258 109 E C -2.437 174.315 176.600 0.253 0.000 1.151 109 E CA -1.555 55.029 56.400 0.308 0.000 0.958 109 E CB -0.094 29.781 29.700 0.292 0.000 0.968 109 E HN 0.312 nan 8.360 nan 0.000 0.451 110 P HA -0.073 nan 4.420 nan 0.000 0.261 110 P C -0.354 177.044 177.300 0.163 0.000 1.183 110 P CA 0.708 63.911 63.100 0.172 0.000 0.761 110 P CB 0.222 32.008 31.700 0.144 0.000 0.785 111 D N 1.742 122.236 120.400 0.157 0.000 3.059 111 D HA -0.237 4.403 4.640 0.001 0.000 0.213 111 D C 1.057 177.430 176.300 0.121 0.000 1.144 111 D CA 1.634 55.710 54.000 0.128 0.000 0.975 111 D CB -1.324 39.535 40.800 0.098 0.000 1.125 111 D HN 0.471 nan 8.370 nan 0.000 0.412 112 A N -0.873 122.055 122.820 0.181 0.000 2.123 112 A HA 0.093 4.414 4.320 0.001 0.000 0.214 112 A C 1.821 179.499 177.584 0.157 0.000 1.152 112 A CA 0.918 53.077 52.037 0.204 0.000 0.728 112 A CB -0.311 18.860 19.000 0.284 0.000 0.814 112 A HN 0.288 nan 8.150 nan 0.000 0.464 113 F N 1.267 121.099 119.950 -0.197 0.000 2.179 113 F HA 0.044 4.571 4.527 0.001 0.000 0.292 113 F C 1.114 176.745 175.800 -0.281 0.000 1.089 113 F CA 1.736 59.405 58.000 -0.551 0.000 1.295 113 F CB 0.415 38.871 39.000 -0.907 0.000 1.041 113 F HN 0.388 nan 8.300 nan 0.000 0.487 114 D N -2.249 118.041 120.400 -0.183 0.000 2.523 114 D HA 0.164 4.804 4.640 0.001 0.000 0.269 114 D C 1.363 177.621 176.300 -0.069 0.000 1.374 114 D CA 0.599 54.461 54.000 -0.230 0.000 0.820 114 D CB -0.412 40.263 40.800 -0.208 0.000 1.211 114 D HN 0.360 nan 8.370 nan 0.000 0.502 115 G N 1.344 110.140 108.800 -0.007 0.000 2.180 115 G HA2 -0.385 3.576 3.960 0.001 0.000 0.263 115 G HA3 -0.385 3.576 3.960 0.001 0.000 0.263 115 G C 0.710 175.641 174.900 0.053 0.000 0.989 115 G CA 0.481 45.597 45.100 0.026 0.000 0.692 115 G HN 0.470 nan 8.290 nan 0.000 0.526 116 R N -0.435 120.119 120.500 0.090 0.000 2.690 116 R HA 0.215 4.556 4.340 0.001 0.000 0.419 116 R C 0.709 177.138 176.300 0.215 0.000 1.090 116 R CA -0.135 56.042 56.100 0.130 0.000 1.064 116 R CB 0.296 30.689 30.300 0.156 0.000 1.391 116 R HN 0.127 nan 8.270 nan 0.000 0.586 117 D N 2.249 122.762 120.400 0.188 0.000 2.158 117 D HA -0.234 4.407 4.640 0.001 0.000 0.197 117 D C 1.751 178.152 176.300 0.168 0.000 0.995 117 D CA 1.435 55.566 54.000 0.219 0.000 0.846 117 D CB 0.179 41.086 40.800 0.178 0.000 0.941 117 D HN 0.392 nan 8.370 nan 0.000 0.456 118 K N 0.259 120.716 120.400 0.096 0.000 2.360 118 K HA -0.083 4.237 4.320 0.001 0.000 0.201 118 K C 1.014 177.594 176.600 -0.034 0.000 1.046 118 K CA 0.969 57.279 56.287 0.039 0.000 0.945 118 K CB -0.009 32.505 32.500 0.023 0.000 0.750 118 K HN -0.032 nan 8.250 nan 0.000 0.464 119 N N -0.207 118.427 118.700 -0.108 0.000 2.412 119 N HA -0.002 4.738 4.740 0.001 0.000 0.184 119 N C -0.124 174.981 175.510 -0.675 0.000 1.101 119 N CA 0.593 53.419 53.050 -0.374 0.000 0.881 119 N CB 0.221 38.395 38.487 -0.522 0.000 0.969 119 N HN 0.328 nan 8.380 nan 0.000 0.459 120 Y N -0.045 120.194 120.300 -0.102 0.000 2.660 120 Y HA 0.421 4.971 4.550 0.001 0.000 0.254 120 Y C 0.306 176.123 175.900 -0.139 0.000 1.176 120 Y CA -0.712 57.244 58.100 -0.241 0.000 1.195 120 Y CB 0.300 38.485 38.460 -0.459 0.000 1.190 120 Y HN -0.139 nan 8.280 nan 0.000 0.535 121 I N 1.597 122.189 120.570 0.036 0.000 2.668 121 I HA -0.162 4.009 4.170 0.001 0.000 0.285 121 I C 0.387 176.546 176.117 0.071 0.000 1.168 121 I CA 0.811 62.158 61.300 0.079 0.000 1.424 121 I CB 0.044 38.074 38.000 0.050 0.000 1.377 121 I HN 0.478 nan 8.210 nan 0.000 0.560 122 N N 3.302 122.077 118.700 0.124 0.000 2.708 122 N HA -0.212 4.528 4.740 0.001 0.000 0.249 122 N C -0.047 175.530 175.510 0.111 0.000 1.097 122 N CA 0.375 53.497 53.050 0.120 0.000 0.710 122 N CB -0.587 37.948 38.487 0.079 0.000 1.032 122 N HN 0.746 nan 8.380 nan 0.000 0.551 123 A N 0.358 123.247 122.820 0.115 0.000 2.296 123 A HA 0.513 4.834 4.320 0.001 0.000 0.264 123 A C -1.903 175.804 177.584 0.205 0.000 1.097 123 A CA -0.893 51.201 52.037 0.094 0.000 0.811 123 A CB 0.181 19.164 19.000 -0.028 0.000 1.072 123 A HN -0.003 nan 8.150 nan 0.000 0.495 124 P HA 0.233 nan 4.420 nan 0.000 0.264 124 P C 0.901 178.388 177.300 0.312 0.000 1.183 124 P CA 1.802 65.022 63.100 0.200 0.000 0.763 124 P CB 0.410 32.199 31.700 0.148 0.000 0.807 125 G N 0.695 109.613 108.800 0.197 0.000 2.189 125 G HA2 -0.239 3.722 3.960 0.001 0.000 0.267 125 G HA3 -0.239 3.722 3.960 0.001 0.000 0.267 125 G C 0.026 174.909 174.900 -0.028 0.000 0.975 125 G CA 0.227 45.386 45.100 0.098 0.000 0.644 125 G HN 0.678 nan 8.290 nan 0.000 0.537 126 H N 0.264 119.393 119.070 0.100 0.000 2.771 126 H HA 0.610 5.167 4.556 0.001 0.000 0.367 126 H C 0.156 175.547 175.328 0.104 0.000 1.172 126 H CA -0.070 56.046 56.048 0.112 0.000 1.186 126 H CB 1.737 31.594 29.762 0.158 0.000 1.790 126 H HN 0.372 nan 8.280 nan 0.000 0.556 127 D N -1.420 119.114 120.400 0.222 0.000 2.627 127 D HA 0.136 4.777 4.640 0.001 0.000 0.259 127 D C 0.906 177.306 176.300 0.168 0.000 1.164 127 D CA -0.377 53.723 54.000 0.167 0.000 1.087 127 D CB -0.001 40.891 40.800 0.154 0.000 1.217 127 D HN 0.423 nan 8.370 nan 0.000 0.630 128 S N -1.984 113.793 115.700 0.127 0.000 2.561 128 S HA -0.104 4.367 4.470 0.001 0.000 0.225 128 S C 1.693 176.365 174.600 0.119 0.000 0.977 128 S CA 1.112 59.377 58.200 0.107 0.000 0.926 128 S CB -1.274 61.971 63.200 0.075 0.000 0.769 128 S HN 0.683 nan 8.310 nan 0.000 0.533 129 T N -2.152 112.492 114.554 0.151 0.000 2.985 129 T HA 0.314 4.664 4.350 0.001 0.000 0.266 129 T C 1.914 176.718 174.700 0.174 0.000 1.076 129 T CA 1.139 63.334 62.100 0.158 0.000 1.135 129 T CB -0.977 68.004 68.868 0.189 0.000 0.890 129 T HN 1.187 nan 8.240 nan 0.000 0.480 130 G N 1.775 110.708 108.800 0.221 0.000 2.184 130 G HA2 -0.317 3.644 3.960 0.001 0.000 0.264 130 G HA3 -0.317 3.644 3.960 0.001 0.000 0.264 130 G C 0.302 175.404 174.900 0.338 0.000 0.975 130 G CA 0.190 45.461 45.100 0.285 0.000 0.642 130 G HN 0.739 nan 8.290 nan 0.000 0.536 131 R N -0.655 119.991 120.500 0.245 0.000 2.698 131 R HA 0.271 4.612 4.340 0.001 0.000 0.266 131 R C 0.060 176.493 176.300 0.223 0.000 1.026 131 R CA -0.334 55.882 56.100 0.193 0.000 1.102 131 R CB 0.205 30.545 30.300 0.066 0.000 0.978 131 R HN 0.117 nan 8.270 nan 0.000 0.436 132 F N 4.100 124.045 119.950 -0.008 0.000 2.439 132 F HA 0.134 4.662 4.527 0.001 0.000 0.356 132 F C 0.385 176.118 175.800 -0.112 0.000 1.161 132 F CA -0.841 57.056 58.000 -0.172 0.000 1.151 132 F CB 0.391 39.115 39.000 -0.460 0.000 1.222 132 F HN 0.245 nan 8.300 nan 0.000 0.558 133 V N 4.520 124.196 119.914 -0.397 0.000 2.724 133 V HA 0.379 4.499 4.120 0.001 0.000 0.341 133 V C -2.802 173.076 176.094 -0.360 0.000 1.254 133 V CA -1.339 60.746 62.300 -0.359 0.000 1.261 133 V CB 0.067 31.651 31.823 -0.399 0.000 1.445 133 V HN 0.450 nan 8.190 nan 0.000 0.652 134 P HA 0.147 nan 4.420 nan 0.000 0.271 134 P C -1.269 175.978 177.300 -0.088 0.000 1.226 134 P CA 0.404 63.280 63.100 -0.373 0.000 0.765 134 P CB 0.842 32.216 31.700 -0.544 0.000 0.835 135 Y N 4.753 124.964 120.300 -0.148 0.000 2.478 135 Y HA 0.328 4.878 4.550 0.001 0.000 0.329 135 Y C -0.698 175.175 175.900 -0.045 0.000 0.967 135 Y CA -1.411 56.632 58.100 -0.094 0.000 1.255 135 Y CB 0.403 38.755 38.460 -0.179 0.000 1.103 135 Y HN 0.440 nan 8.280 nan 0.000 0.497 136 C N 9.820 128.977 119.300 -0.239 0.000 2.303 136 C HA 0.590 5.051 4.460 0.001 0.000 0.341 136 C C -0.660 174.082 174.990 -0.413 0.000 1.244 136 C CA -0.286 58.585 59.018 -0.245 0.000 1.765 136 C CB -1.768 25.896 27.740 -0.127 0.000 2.379 136 C HN 0.965 nan 8.230 nan 0.000 0.530 137 N N 3.757 122.220 118.700 -0.396 0.000 2.732 137 N HA 0.388 5.129 4.740 0.001 0.000 0.259 137 N C -1.261 174.154 175.510 -0.159 0.000 1.402 137 N CA -0.779 52.032 53.050 -0.399 0.000 0.829 137 N CB 1.400 39.445 38.487 -0.737 0.000 1.495 137 N HN 0.741 nan 8.380 nan 0.000 0.511 138 K N 0.345 120.693 120.400 -0.086 0.000 2.934 138 K HA 0.306 4.626 4.320 0.001 0.000 0.210 138 K C 0.426 177.043 176.600 0.028 0.000 1.122 138 K CA -0.548 55.727 56.287 -0.019 0.000 1.033 138 K CB 0.236 32.729 32.500 -0.012 0.000 0.779 138 K HN 0.274 nan 8.250 nan 0.000 0.459 139 I N 1.630 122.236 120.570 0.061 0.000 2.335 139 I HA -0.228 3.942 4.170 0.001 0.000 0.251 139 I C 0.486 176.654 176.117 0.086 0.000 1.129 139 I CA 1.434 62.810 61.300 0.126 0.000 1.402 139 I CB -0.811 37.337 38.000 0.245 0.000 1.069 139 I HN 0.451 nan 8.210 nan 0.000 0.424 140 N N -0.353 118.385 118.700 0.063 0.000 2.203 140 N HA 0.264 5.004 4.740 0.001 0.000 0.207 140 N C 1.064 176.594 175.510 0.034 0.000 1.130 140 N CA 0.595 53.672 53.050 0.045 0.000 0.861 140 N CB 1.279 39.791 38.487 0.040 0.000 1.005 140 N HN 0.401 nan 8.380 nan 0.000 0.507 141 G N 0.777 109.597 108.800 0.033 0.000 2.698 141 G HA2 -0.185 3.775 3.960 0.001 0.000 0.200 141 G HA3 -0.185 3.775 3.960 0.001 0.000 0.200 141 G C -2.237 172.673 174.900 0.017 0.000 2.083 141 G CA -0.569 44.546 45.100 0.025 0.000 1.629 141 G HN 0.212 nan 8.290 nan 0.000 0.565 142 P HA 0.584 nan 4.420 nan 0.000 0.276 142 P C -0.130 177.169 177.300 -0.001 0.000 1.244 142 P CA -0.253 62.852 63.100 0.008 0.000 0.801 142 P CB 1.662 33.368 31.700 0.011 0.000 1.006 143 V N 3.538 123.448 119.914 -0.008 0.000 2.470 143 V HA 0.138 4.259 4.120 0.001 0.000 0.276 143 V C 0.828 176.910 176.094 -0.019 0.000 1.040 143 V CA 0.295 62.581 62.300 -0.024 0.000 1.008 143 V CB -0.544 31.264 31.823 -0.025 0.000 0.990 143 V HN 0.433 nan 8.190 nan 0.000 0.477 144 I N 3.147 123.699 120.570 -0.030 0.000 3.042 144 I HA 0.714 4.884 4.170 0.001 0.000 0.310 144 I C -0.978 175.119 176.117 -0.033 0.000 1.117 144 I CA -1.098 60.194 61.300 -0.013 0.000 1.003 144 I CB 2.678 40.685 38.000 0.011 0.000 1.228 144 I HN 0.299 nan 8.210 nan 0.000 0.443 145 I N 2.662 123.228 120.570 -0.006 0.000 2.418 145 I HA 0.434 4.605 4.170 0.001 0.000 0.287 145 I C -0.713 175.420 176.117 0.026 0.000 1.008 145 I CA -0.307 60.985 61.300 -0.013 0.000 1.104 145 I CB 1.839 39.831 38.000 -0.012 0.000 1.264 145 I HN 0.776 nan 8.210 nan 0.000 0.438 146 E N 7.455 127.685 120.200 0.050 0.000 2.393 146 E HA 0.600 4.951 4.350 0.001 0.000 0.273 146 E C -2.987 173.655 176.600 0.068 0.000 0.918 146 E CA -2.372 54.074 56.400 0.077 0.000 0.773 146 E CB 2.387 32.153 29.700 0.110 0.000 1.275 146 E HN 0.092 nan 8.360 nan 0.000 0.451 147 P HA 0.072 nan 4.420 nan 0.000 0.271 147 P C 0.118 177.438 177.300 0.034 0.000 1.218 147 P CA -0.167 62.939 63.100 0.010 0.000 0.780 147 P CB 0.595 32.323 31.700 0.048 0.000 0.901 148 L N 1.725 122.949 121.223 0.001 0.000 2.516 148 L HA 0.074 4.415 4.340 0.001 0.000 0.288 148 L C 0.528 177.469 176.870 0.118 0.000 1.246 148 L CA 0.305 55.126 54.840 -0.032 0.000 0.844 148 L CB 0.034 42.139 42.059 0.076 0.000 1.106 148 L HN 0.143 nan 8.230 nan 0.000 0.509 149 V N 1.245 121.149 119.914 -0.017 0.000 2.769 149 V HA 0.364 4.485 4.120 0.001 0.000 0.312 149 V C -0.040 175.945 176.094 -0.181 0.000 1.061 149 V CA -0.516 61.655 62.300 -0.214 0.000 0.931 149 V CB 1.525 33.128 31.823 -0.366 0.000 1.010 149 V HN 0.877 nan 8.190 nan 0.000 0.433 150 H N 2.072 120.993 119.070 -0.248 0.000 3.022 150 H HA -0.202 4.354 4.556 0.001 0.000 0.258 150 H C 0.950 176.099 175.328 -0.299 0.000 1.212 150 H CA 1.345 57.243 56.048 -0.249 0.000 1.126 150 H CB -1.935 27.784 29.762 -0.070 0.000 1.267 150 H HN 0.966 nan 8.280 nan 0.000 0.345 151 Y N -0.351 119.878 120.300 -0.117 0.000 2.352 151 Y HA 0.003 4.553 4.550 0.001 0.000 0.292 151 Y C 1.748 177.339 175.900 -0.515 0.000 1.136 151 Y CA 0.946 58.795 58.100 -0.418 0.000 1.227 151 Y CB -0.141 38.023 38.460 -0.492 0.000 0.991 151 Y HN -0.013 nan 8.280 nan 0.000 0.545 152 D N 0.122 120.248 120.400 -0.456 0.000 2.348 152 D HA -0.070 4.570 4.640 0.001 0.000 0.216 152 D C 1.783 177.986 176.300 -0.161 0.000 0.970 152 D CA 1.403 55.255 54.000 -0.246 0.000 0.889 152 D CB 0.050 40.718 40.800 -0.220 0.000 0.912 152 D HN 0.593 nan 8.370 nan 0.000 0.524 153 S N -2.096 113.503 115.700 -0.168 0.000 2.631 153 S HA 0.121 4.592 4.470 0.001 0.000 0.246 153 S C 0.906 175.426 174.600 -0.134 0.000 1.068 153 S CA -0.438 57.689 58.200 -0.121 0.000 0.995 153 S CB 0.707 63.845 63.200 -0.103 0.000 0.944 153 S HN -0.045 nan 8.310 nan 0.000 0.529 154 S N 1.182 116.773 115.700 -0.182 0.000 2.610 154 S HA 0.341 4.812 4.470 0.001 0.000 0.273 154 S C 0.514 174.973 174.600 -0.235 0.000 1.274 154 S CA -0.347 57.739 58.200 -0.190 0.000 1.023 154 S CB 0.788 63.929 63.200 -0.097 0.000 0.962 154 S HN 0.258 nan 8.310 nan 0.000 0.523 155 D N 1.725 122.045 120.400 -0.134 0.000 2.123 155 D HA -0.149 4.492 4.640 0.001 0.000 0.196 155 D C 1.576 177.845 176.300 -0.052 0.000 0.992 155 D CA 1.874 55.825 54.000 -0.081 0.000 0.833 155 D CB -0.425 40.344 40.800 -0.051 0.000 0.954 155 D HN 0.854 nan 8.370 nan 0.000 0.455 156 Y N -1.376 118.930 120.300 0.011 0.000 2.315 156 Y HA -0.223 4.328 4.550 0.001 0.000 0.288 156 Y C 2.065 178.065 175.900 0.167 0.000 1.154 156 Y CA 1.065 59.216 58.100 0.086 0.000 1.229 156 Y CB -0.923 37.596 38.460 0.097 0.000 0.980 156 Y HN 0.120 nan 8.280 nan 0.000 0.540 157 Y N 0.188 120.153 120.300 -0.559 0.000 2.422 157 Y HA 0.056 4.606 4.550 0.001 0.000 0.291 157 Y C 2.325 178.132 175.900 -0.154 0.000 1.144 157 Y CA 0.569 58.505 58.100 -0.274 0.000 1.208 157 Y CB -0.025 38.209 38.460 -0.377 0.000 1.195 157 Y HN -0.058 nan 8.280 nan 0.000 0.535 158 Q N 0.646 120.464 119.800 0.029 0.000 2.170 158 Q HA -0.127 4.213 4.340 0.001 0.000 0.203 158 Q C 2.222 178.173 176.000 -0.081 0.000 0.976 158 Q CA 1.419 57.217 55.803 -0.008 0.000 0.858 158 Q CB -0.201 28.513 28.738 -0.040 0.000 0.907 158 Q HN 0.561 nan 8.270 nan 0.000 0.433 159 L N 0.527 121.711 121.223 -0.066 0.000 2.044 159 L HA -0.111 4.230 4.340 0.001 0.000 0.205 159 L C -0.530 176.293 176.870 -0.079 0.000 1.075 159 L CA 1.026 55.831 54.840 -0.058 0.000 0.747 159 L CB -1.798 40.247 42.059 -0.023 0.000 0.903 159 L HN 0.119 nan 8.230 nan 0.000 0.435 160 P HA -0.180 nan 4.420 nan 0.000 0.218 160 P C 1.405 178.557 177.300 -0.245 0.000 1.149 160 P CA 1.338 64.394 63.100 -0.074 0.000 0.817 160 P CB -0.011 31.679 31.700 -0.018 0.000 0.785 161 K N -0.033 120.061 120.400 -0.509 0.000 2.057 161 K HA -0.120 4.201 4.320 0.001 0.000 0.207 161 K C 1.952 178.223 176.600 -0.548 0.000 1.049 161 K CA 2.164 57.774 56.287 -1.128 0.000 0.931 161 K CB -0.466 31.449 32.500 -0.975 0.000 0.714 161 K HN 0.191 nan 8.250 nan 0.000 0.440 162 T N -2.282 112.105 114.554 -0.278 0.000 2.942 162 T HA -0.073 4.277 4.350 0.001 0.000 0.265 162 T C 1.972 176.623 174.700 -0.083 0.000 1.062 162 T CA 1.426 63.436 62.100 -0.150 0.000 1.139 162 T CB -0.383 68.427 68.868 -0.095 0.000 0.883 162 T HN 0.376 nan 8.240 nan 0.000 0.468 163 T N -2.137 112.380 114.554 -0.063 0.000 3.044 163 T HA 0.403 4.754 4.350 0.001 0.000 0.255 163 T C 2.013 176.743 174.700 0.051 0.000 1.073 163 T CA 0.764 62.861 62.100 -0.004 0.000 1.125 163 T CB -0.675 68.195 68.868 0.003 0.000 0.908 163 T HN 0.992 nan 8.240 nan 0.000 0.480 164 G N 1.775 110.623 108.800 0.080 0.000 2.168 164 G HA2 -0.216 3.745 3.960 0.001 0.000 0.257 164 G HA3 -0.216 3.745 3.960 0.001 0.000 0.257 164 G C -0.047 175.018 174.900 0.275 0.000 0.997 164 G CA 0.374 45.651 45.100 0.295 0.000 0.708 164 G HN 0.642 nan 8.290 nan 0.000 0.520 165 K N 0.416 120.900 120.400 0.140 0.000 2.340 165 K HA 0.375 4.696 4.320 0.001 0.000 0.244 165 K C -0.318 176.335 176.600 0.088 0.000 0.973 165 K CA -0.936 55.419 56.287 0.113 0.000 0.828 165 K CB 1.226 33.767 32.500 0.069 0.000 1.226 165 K HN 0.126 nan 8.250 nan 0.000 0.437 166 D N 1.733 122.182 120.400 0.083 0.000 2.455 166 D HA 0.065 4.706 4.640 0.001 0.000 0.241 166 D C -0.266 176.067 176.300 0.056 0.000 1.138 166 D CA 0.818 54.860 54.000 0.069 0.000 0.877 166 D CB 0.694 41.538 40.800 0.072 0.000 1.187 166 D HN 0.238 nan 8.370 nan 0.000 0.451 167 T N 1.846 116.431 114.554 0.051 0.000 2.887 167 T HA 0.465 4.816 4.350 0.001 0.000 0.288 167 T C -0.618 174.074 174.700 -0.013 0.000 1.021 167 T CA -0.688 61.429 62.100 0.027 0.000 1.000 167 T CB 1.611 70.498 68.868 0.033 0.000 1.034 167 T HN 0.130 nan 8.240 nan 0.000 0.467 168 L N 3.483 124.661 121.223 -0.075 0.000 2.372 168 L HA 0.554 4.895 4.340 0.001 0.000 0.274 168 L C 0.429 177.258 176.870 -0.068 0.000 0.988 168 L CA -0.355 54.339 54.840 -0.244 0.000 0.833 168 L CB 1.139 42.955 42.059 -0.405 0.000 1.236 168 L HN 0.850 nan 8.230 nan 0.000 0.410 169 T N 1.084 115.632 114.554 -0.011 0.000 2.813 169 T HA 0.324 4.674 4.350 0.001 0.000 0.297 169 T C 0.378 175.186 174.700 0.180 0.000 1.036 169 T CA -0.614 61.541 62.100 0.091 0.000 1.044 169 T CB 0.496 69.444 68.868 0.134 0.000 0.993 169 T HN 0.594 nan 8.240 nan 0.000 0.535 170 E N 2.405 122.698 120.200 0.155 0.000 2.418 170 E HA 0.176 4.527 4.350 0.001 0.000 0.261 170 E C -1.957 174.754 176.600 0.184 0.000 1.070 170 E CA -1.631 54.847 56.400 0.131 0.000 0.931 170 E CB 0.123 29.852 29.700 0.050 0.000 0.954 170 E HN 0.574 nan 8.360 nan 0.000 0.439 171 P HA 0.060 nan 4.420 nan 0.000 0.272 171 P C -0.961 176.445 177.300 0.177 0.000 1.223 171 P CA 0.307 63.377 63.100 -0.049 0.000 0.784 171 P CB 0.249 31.758 31.700 -0.319 0.000 0.923 172 Y N -1.493 118.728 120.300 -0.133 0.000 2.689 172 Y HA 0.664 5.215 4.550 0.001 0.000 0.333 172 Y C -1.424 174.491 175.900 0.025 0.000 1.208 172 Y CA -1.517 56.616 58.100 0.055 0.000 1.055 172 Y CB 0.552 39.074 38.460 0.105 0.000 1.304 172 Y HN 0.045 nan 8.280 nan 0.000 0.455 173 F N 1.801 121.996 119.950 0.408 0.000 2.399 173 F HA 0.524 5.052 4.527 0.001 0.000 0.334 173 F C -0.751 175.256 175.800 0.345 0.000 1.097 173 F CA -0.638 57.537 58.000 0.292 0.000 1.076 173 F CB 1.467 40.605 39.000 0.231 0.000 1.162 173 F HN 0.552 nan 8.300 nan 0.000 0.495 174 Y N 1.907 122.372 120.300 0.276 0.000 2.332 174 Y HA 0.286 4.836 4.550 0.001 0.000 0.325 174 Y C -0.163 175.851 175.900 0.190 0.000 1.054 174 Y CA -1.390 56.852 58.100 0.237 0.000 1.119 174 Y CB 0.990 39.573 38.460 0.206 0.000 1.168 174 Y HN 0.815 nan 8.280 nan 0.000 0.439 175 E N 4.414 124.408 120.200 -0.344 0.000 2.294 175 E HA -0.286 4.065 4.350 0.001 0.000 0.228 175 E C 1.090 177.673 176.600 -0.028 0.000 1.253 175 E CA 1.141 57.382 56.400 -0.265 0.000 0.716 175 E CB -1.320 28.109 29.700 -0.450 0.000 1.184 175 E HN 1.317 nan 8.360 nan 0.000 0.374 176 G N -0.859 107.993 108.800 0.086 0.000 2.195 176 G HA2 -0.276 3.684 3.960 0.001 0.000 0.246 176 G HA3 -0.276 3.684 3.960 0.001 0.000 0.246 176 G C 0.166 175.233 174.900 0.279 0.000 0.984 176 G CA 0.152 45.335 45.100 0.137 0.000 0.633 176 G HN 0.304 nan 8.290 nan 0.000 0.525 177 I N 1.362 122.110 120.570 0.298 0.000 2.339 177 I HA 0.578 4.749 4.170 0.001 0.000 0.290 177 I C 0.429 176.701 176.117 0.259 0.000 0.994 177 I CA -1.589 59.876 61.300 0.275 0.000 1.191 177 I CB 0.760 38.880 38.000 0.200 0.000 1.343 177 I HN 0.024 nan 8.210 nan 0.000 0.458 181 S N 0.542 116.316 115.700 0.123 0.000 2.532 181 S HA 0.820 5.291 4.470 0.001 0.000 0.299 181 S C -1.425 173.193 174.600 0.031 0.000 1.105 181 S CA -0.401 57.921 58.200 0.204 0.000 1.018 181 S CB 1.292 64.695 63.200 0.338 0.000 1.021 181 S HN 0.689 nan 8.310 nan 0.000 0.483 182 Y N 1.629 121.988 120.300 0.097 0.000 2.328 182 Y HA 0.442 4.993 4.550 0.001 0.000 0.337 182 Y C 0.310 176.218 175.900 0.014 0.000 1.008 182 Y CA -0.421 57.700 58.100 0.035 0.000 1.129 182 Y CB 1.108 39.559 38.460 -0.014 0.000 1.185 182 Y HN 0.536 nan 8.280 nan 0.000 0.476 183 D N 1.974 122.458 120.400 0.139 0.000 2.896 183 D HA 0.332 4.972 4.640 0.001 0.000 0.241 183 D C -1.195 175.127 176.300 0.036 0.000 1.188 183 D CA -0.505 53.538 54.000 0.073 0.000 0.879 183 D CB 2.346 43.237 40.800 0.153 0.000 1.553 183 D HN 0.329 nan 8.370 nan 0.000 0.515 184 S N 1.919 117.605 115.700 -0.023 0.000 2.500 184 S HA 0.560 5.031 4.470 0.001 0.000 0.301 184 S C -2.541 172.005 174.600 -0.090 0.000 1.092 184 S CA -1.213 56.972 58.200 -0.024 0.000 1.030 184 S CB 2.303 65.488 63.200 -0.026 0.000 1.031 184 S HN 0.297 nan 8.310 nan 0.000 0.483 185 P HA 0.281 nan 4.420 nan 0.000 0.275 185 P C -0.971 176.101 177.300 -0.381 0.000 1.227 185 P CA -0.249 62.706 63.100 -0.241 0.000 0.781 185 P CB 0.425 32.003 31.700 -0.204 0.000 0.906 186 I N 3.597 123.805 120.570 -0.602 0.000 2.297 186 I HA 0.246 4.417 4.170 0.001 0.000 0.291 186 I C 0.003 175.818 176.117 -0.503 0.000 1.033 186 I CA -0.467 60.576 61.300 -0.428 0.000 1.253 186 I CB 0.006 37.740 38.000 -0.442 0.000 1.396 186 I HN 0.147 nan 8.210 nan 0.000 0.476 187 F N 5.993 125.904 119.950 -0.065 0.000 2.411 187 F HA 0.476 5.004 4.527 0.001 0.000 0.352 187 F C 0.164 175.969 175.800 0.008 0.000 1.123 187 F CA -0.596 57.397 58.000 -0.011 0.000 1.044 187 F CB 1.337 40.355 39.000 0.030 0.000 1.135 187 F HN 0.260 nan 8.300 nan 0.000 0.461 188 K N 3.140 123.656 120.400 0.194 0.000 2.397 188 K HA 0.363 4.684 4.320 0.001 0.000 0.253 188 K C -0.279 176.401 176.600 0.134 0.000 0.932 188 K CA -0.840 55.528 56.287 0.135 0.000 0.795 188 K CB 1.468 34.029 32.500 0.101 0.000 1.159 188 K HN 0.591 nan 8.250 nan 0.000 0.424 189 N N 1.313 120.073 118.700 0.101 0.000 2.741 189 N HA -0.218 4.522 4.740 0.001 0.000 0.251 189 N C 0.587 176.153 175.510 0.093 0.000 1.112 189 N CA 1.274 54.372 53.050 0.081 0.000 0.750 189 N CB -1.344 37.185 38.487 0.071 0.000 1.119 189 N HN 1.110 nan 8.380 nan 0.000 0.561 190 G N -0.739 108.128 108.800 0.113 0.000 2.179 190 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 190 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 190 G C -0.211 174.806 174.900 0.195 0.000 0.977 190 G CA 0.843 45.994 45.100 0.085 0.000 0.641 190 G HN 0.582 nan 8.290 nan 0.000 0.533 191 E N -0.876 119.505 120.200 0.302 0.000 2.227 191 E HA 0.558 4.908 4.350 0.001 0.000 0.268 191 E C -0.586 176.284 176.600 0.450 0.000 0.907 191 E CA -1.240 55.392 56.400 0.387 0.000 0.786 191 E CB 1.528 31.366 29.700 0.230 0.000 1.191 191 E HN 0.156 nan 8.360 nan 0.000 0.411 192 F N 1.801 121.888 119.950 0.229 0.000 2.571 192 F HA 0.116 4.643 4.527 0.001 0.000 0.384 192 F C 0.610 176.359 175.800 -0.085 0.000 1.058 192 F CA 0.313 58.197 58.000 -0.193 0.000 1.200 192 F CB 0.575 39.471 39.000 -0.173 0.000 1.077 192 F HN 0.537 nan 8.300 nan 0.000 0.558 193 A N 4.179 126.565 122.820 -0.723 0.000 2.259 193 A HA 0.684 5.004 4.320 0.001 0.000 0.213 193 A C 0.869 178.024 177.584 -0.715 0.000 1.209 193 A CA 0.600 52.395 52.037 -0.403 0.000 0.910 193 A CB -0.383 18.569 19.000 -0.079 0.000 0.946 193 A HN 1.258 nan 8.150 nan 0.000 0.497 194 G N -0.893 106.948 108.800 -1.599 0.000 2.333 194 G HA2 0.434 4.395 3.960 0.001 0.000 0.288 194 G HA3 0.434 4.395 3.960 0.001 0.000 0.288 194 G C -1.263 172.931 174.900 -1.176 0.000 1.286 194 G CA -0.148 44.224 45.100 -1.214 0.000 0.865 194 G HN 0.978 nan 8.290 nan 0.000 0.506 195 I N -2.787 117.329 120.570 -0.756 0.000 2.969 195 I HA 0.931 5.102 4.170 0.001 0.000 0.307 195 I C -0.133 175.780 176.117 -0.340 0.000 1.149 195 I CA -1.432 59.597 61.300 -0.452 0.000 1.008 195 I CB 2.242 40.087 38.000 -0.258 0.000 1.232 195 I HN 1.233 nan 8.210 nan 0.000 0.435 196 A N 2.590 125.251 122.820 -0.265 0.000 2.350 196 A HA 0.970 5.290 4.320 0.001 0.000 0.324 196 A C -0.259 177.122 177.584 -0.338 0.000 1.118 196 A CA -0.347 51.528 52.037 -0.269 0.000 0.783 196 A CB 1.352 20.228 19.000 -0.207 0.000 1.236 196 A HN 1.222 nan 8.150 nan 0.000 0.457 197 G N -0.351 108.041 108.800 -0.680 0.000 2.659 197 G HA2 0.724 4.684 3.960 0.001 0.000 0.296 197 G HA3 0.724 4.684 3.960 0.001 0.000 0.296 197 G C -0.963 173.392 174.900 -0.908 0.000 1.369 197 G CA 0.044 44.598 45.100 -0.910 0.000 0.937 197 G HN 1.908 nan 8.290 nan 0.000 0.485 198 V N -1.610 118.111 119.914 -0.321 0.000 2.823 198 V HA 0.803 4.923 4.120 0.001 0.000 0.312 198 V C -1.488 174.750 176.094 0.240 0.000 1.072 198 V CA -1.202 61.072 62.300 -0.043 0.000 0.937 198 V CB 2.303 34.097 31.823 -0.048 0.000 1.013 198 V HN 0.497 nan 8.190 nan 0.000 0.430 199 D N 2.267 122.850 120.400 0.305 0.000 2.217 199 D HA 0.667 5.308 4.640 0.001 0.000 0.243 199 D C -0.743 175.661 176.300 0.173 0.000 1.054 199 D CA -0.080 54.082 54.000 0.269 0.000 0.838 199 D CB 2.096 43.071 40.800 0.292 0.000 1.162 199 D HN 0.572 nan 8.370 nan 0.000 0.472 200 V N 4.384 124.395 119.914 0.161 0.000 2.376 200 V HA 0.318 4.439 4.120 0.001 0.000 0.287 200 V C -2.222 173.938 176.094 0.110 0.000 1.015 200 V CA -1.691 60.705 62.300 0.160 0.000 0.834 200 V CB 1.644 33.631 31.823 0.274 0.000 1.001 200 V HN 0.349 nan 8.190 nan 0.000 0.428 201 P HA 0.275 nan 4.420 nan 0.000 0.269 201 P C 0.283 177.705 177.300 0.203 0.000 1.209 201 P CA 0.019 63.188 63.100 0.115 0.000 0.776 201 P CB 0.845 32.636 31.700 0.152 0.000 0.876 202 L N 1.167 122.441 121.223 0.085 0.000 2.906 202 L HA 0.185 4.526 4.340 0.001 0.000 0.255 202 L C 1.947 178.863 176.870 0.077 0.000 1.166 202 L CA 0.166 55.016 54.840 0.016 0.000 0.977 202 L CB -0.199 41.712 42.059 -0.247 0.000 1.313 202 L HN 0.423 nan 8.230 nan 0.000 0.549 203 E N 1.168 121.494 120.200 0.211 0.000 2.118 203 E HA -0.282 4.069 4.350 0.001 0.000 0.195 203 E C 2.088 178.789 176.600 0.168 0.000 0.992 203 E CA 2.113 58.637 56.400 0.207 0.000 0.804 203 E CB -0.084 29.742 29.700 0.210 0.000 0.741 203 E HN 0.636 nan 8.360 nan 0.000 0.458 204 Y N -0.520 119.885 120.300 0.176 0.000 2.256 204 Y HA -0.200 4.350 4.550 0.001 0.000 0.288 204 Y C 1.948 178.001 175.900 0.254 0.000 1.155 204 Y CA 1.110 59.316 58.100 0.177 0.000 1.203 204 Y CB -0.807 37.739 38.460 0.144 0.000 0.980 204 Y HN -0.138 nan 8.280 nan 0.000 0.530 205 V N 1.207 120.705 119.914 -0.694 0.000 2.287 205 V HA -0.315 3.805 4.120 0.001 0.000 0.248 205 V C 2.220 178.354 176.094 0.067 0.000 1.053 205 V CA 2.373 64.514 62.300 -0.264 0.000 1.027 205 V CB -0.885 30.755 31.823 -0.305 0.000 0.646 205 V HN 0.479 nan 8.190 nan 0.000 0.447 206 D N -0.078 120.368 120.400 0.077 0.000 2.097 206 D HA -0.178 4.463 4.640 0.001 0.000 0.197 206 D C 1.795 178.176 176.300 0.135 0.000 0.984 206 D CA 1.278 55.351 54.000 0.123 0.000 0.826 206 D CB -0.184 40.687 40.800 0.118 0.000 0.973 206 D HN 0.402 nan 8.370 nan 0.000 0.460 207 D N -0.463 120.024 120.400 0.145 0.000 2.133 207 D HA -0.141 4.499 4.640 0.001 0.000 0.195 207 D C 2.178 178.579 176.300 0.169 0.000 0.997 207 D CA 0.858 54.948 54.000 0.150 0.000 0.840 207 D CB -0.289 40.612 40.800 0.167 0.000 0.947 207 D HN 0.189 nan 8.370 nan 0.000 0.452 208 V N 0.814 120.867 119.914 0.231 0.000 2.331 208 V HA -0.060 4.061 4.120 0.001 0.000 0.242 208 V C 2.429 178.684 176.094 0.269 0.000 1.034 208 V CA 1.508 63.961 62.300 0.254 0.000 1.027 208 V CB -0.680 31.331 31.823 0.313 0.000 0.667 208 V HN 0.179 nan 8.190 nan 0.000 0.457 209 A N -0.642 122.380 122.820 0.336 0.000 1.930 209 A HA -0.161 4.159 4.320 0.001 0.000 0.217 209 A C 2.321 179.995 177.584 0.149 0.000 1.175 209 A CA 2.034 54.232 52.037 0.268 0.000 0.627 209 A CB -0.531 18.586 19.000 0.196 0.000 0.815 209 A HN 0.469 nan 8.150 nan 0.000 0.443 210 S N -0.076 115.702 115.700 0.131 0.000 2.607 210 S HA -0.018 4.453 4.470 0.001 0.000 0.224 210 S C 1.849 176.494 174.600 0.075 0.000 0.969 210 S CA 0.911 59.162 58.200 0.085 0.000 0.927 210 S CB -0.197 63.039 63.200 0.060 0.000 0.772 210 S HN 0.837 nan 8.310 nan 0.000 0.533 211 S N 0.492 116.249 115.700 0.094 0.000 2.535 211 S HA 0.271 4.741 4.470 0.001 0.000 0.214 211 S C 0.401 175.051 174.600 0.083 0.000 0.980 211 S CA -0.377 57.872 58.200 0.082 0.000 0.907 211 S CB -0.328 62.925 63.200 0.089 0.000 0.790 211 S HN 0.340 nan 8.310 nan 0.000 0.510 212 I N 3.025 123.643 120.570 0.080 0.000 2.496 212 I HA 0.379 4.549 4.170 0.001 0.000 0.285 212 I C 0.152 176.324 176.117 0.092 0.000 1.080 212 I CA -0.368 60.972 61.300 0.067 0.000 1.404 212 I CB 0.534 38.519 38.000 -0.024 0.000 1.403 212 I HN 0.046 nan 8.210 nan 0.000 0.539 213 R N 3.560 124.117 120.500 0.095 0.000 2.575 213 R HA 0.590 4.930 4.340 0.001 0.000 0.293 213 R C -0.666 175.682 176.300 0.080 0.000 0.983 213 R CA -0.796 55.363 56.100 0.099 0.000 0.887 213 R CB 1.851 32.199 30.300 0.080 0.000 1.184 213 R HN 0.582 nan 8.270 nan 0.000 0.445 214 T N 1.340 115.950 114.554 0.093 0.000 2.906 214 T HA 0.627 4.978 4.350 0.001 0.000 0.295 214 T C 0.142 174.914 174.700 0.120 0.000 1.061 214 T CA -0.181 61.937 62.100 0.031 0.000 1.000 214 T CB 0.394 69.302 68.868 0.066 0.000 1.103 214 T HN 0.384 nan 8.240 nan 0.000 0.486 215 F N 1.466 121.430 119.950 0.023 0.000 2.976 215 F HA -0.324 4.204 4.527 0.001 0.000 0.231 215 F C 1.889 177.710 175.800 0.034 0.000 1.102 215 F CA 1.874 59.887 58.000 0.021 0.000 1.448 215 F CB -1.052 37.956 39.000 0.013 0.000 0.701 215 F HN 0.658 nan 8.300 nan 0.000 0.507 216 D N -1.114 119.446 120.400 0.268 0.000 2.259 216 D HA 0.069 4.709 4.640 0.001 0.000 0.216 216 D C 1.580 177.960 176.300 0.133 0.000 0.961 216 D CA 2.151 56.243 54.000 0.153 0.000 0.878 216 D CB -0.128 40.746 40.800 0.124 0.000 1.009 216 D HN 0.585 nan 8.370 nan 0.000 0.490 217 T N -2.064 112.584 114.554 0.158 0.000 3.541 217 T HA 0.366 4.717 4.350 0.001 0.000 0.309 217 T C 0.671 175.508 174.700 0.228 0.000 0.973 217 T CA -0.559 61.636 62.100 0.157 0.000 0.993 217 T CB 0.491 69.437 68.868 0.129 0.000 1.206 217 T HN 0.001 nan 8.240 nan 0.000 0.489 218 G N 1.303 110.239 108.800 0.227 0.000 2.544 218 G HA2 0.528 4.489 3.960 0.001 0.000 0.242 218 G HA3 0.528 4.489 3.960 0.001 0.000 0.242 218 G C -0.580 174.465 174.900 0.242 0.000 1.247 218 G CA -0.563 44.662 45.100 0.209 0.000 0.840 218 G HN 0.683 nan 8.290 nan 0.000 0.578 219 Y N -1.635 118.703 120.300 0.064 0.000 2.889 219 Y HA 0.845 5.395 4.550 0.001 0.000 0.317 219 Y C -0.073 175.806 175.900 -0.035 0.000 1.414 219 Y CA -1.217 56.896 58.100 0.021 0.000 1.091 219 Y CB 1.083 39.547 38.460 0.007 0.000 1.358 219 Y HN 0.892 nan 8.280 nan 0.000 0.487 220 A N 0.490 123.352 122.820 0.070 0.000 2.594 220 A HA 0.874 5.195 4.320 0.001 0.000 0.291 220 A C -1.708 175.804 177.584 -0.120 0.000 1.105 220 A CA -0.538 51.324 52.037 -0.292 0.000 0.694 220 A CB 1.506 20.328 19.000 -0.297 0.000 1.291 220 A HN 1.260 nan 8.150 nan 0.000 0.410 224 S N 1.210 116.572 115.700 -0.563 0.000 2.641 224 S HA 0.299 4.769 4.470 0.001 0.000 0.261 224 S C 0.938 175.151 174.600 -0.645 0.000 1.257 224 S CA 0.740 58.204 58.200 -1.227 0.000 0.983 224 S CB 0.658 63.230 63.200 -1.047 0.000 0.990 224 S HN 1.449 nan 8.310 nan 0.000 0.572 225 N N 0.748 119.125 118.700 -0.537 0.000 2.149 225 N HA -0.146 4.595 4.740 0.001 0.000 0.188 225 N C 1.595 177.041 175.510 -0.107 0.000 1.019 225 N CA 2.075 55.077 53.050 -0.080 0.000 0.857 225 N CB -0.631 37.928 38.487 0.120 0.000 0.997 225 N HN 0.857 nan 8.380 nan 0.000 0.426 226 T N -3.833 110.635 114.554 -0.143 0.000 3.219 226 T HA 0.309 4.660 4.350 0.001 0.000 0.249 226 T C 1.182 175.794 174.700 -0.147 0.000 1.099 226 T CA 0.282 62.316 62.100 -0.110 0.000 0.988 226 T CB -0.318 68.507 68.868 -0.072 0.000 0.999 226 T HN 0.325 nan 8.240 nan 0.000 0.550 227 G N 1.392 110.066 108.800 -0.209 0.000 2.136 227 G HA2 -0.212 3.749 3.960 0.001 0.000 0.242 227 G HA3 -0.212 3.749 3.960 0.001 0.000 0.242 227 G C -0.010 174.702 174.900 -0.314 0.000 0.989 227 G CA -0.057 44.888 45.100 -0.258 0.000 0.682 227 G HN 0.678 nan 8.290 nan 0.000 0.522 228 I N 0.626 121.054 120.570 -0.237 0.000 2.529 228 I HA 0.325 4.496 4.170 0.001 0.000 0.284 228 I C 0.857 176.891 176.117 -0.138 0.000 1.082 228 I CA -0.620 60.595 61.300 -0.141 0.000 1.406 228 I CB 0.343 38.329 38.000 -0.024 0.000 1.405 228 I HN -0.004 nan 8.210 nan 0.000 0.548 229 F N 5.846 125.822 119.950 0.045 0.000 2.538 229 F HA 0.070 4.598 4.527 0.001 0.000 0.371 229 F C 1.167 177.059 175.800 0.153 0.000 1.087 229 F CA 0.147 58.197 58.000 0.083 0.000 1.250 229 F CB 0.328 39.385 39.000 0.096 0.000 1.110 229 F HN 0.364 nan 8.300 nan 0.000 0.570 230 L N 1.963 123.376 121.223 0.318 0.000 2.554 230 L HA 0.163 4.503 4.340 0.001 0.000 0.225 230 L C 0.335 177.407 176.870 0.335 0.000 1.104 230 L CA 0.155 55.222 54.840 0.378 0.000 0.866 230 L CB -0.379 41.791 42.059 0.185 0.000 1.047 230 L HN 0.674 nan 8.230 nan 0.000 0.468 231 S N -1.861 114.033 115.700 0.323 0.000 2.547 231 S HA 0.524 4.995 4.470 0.001 0.000 0.270 231 S C -1.272 173.509 174.600 0.301 0.000 1.150 231 S CA -0.781 57.568 58.200 0.247 0.000 0.850 231 S CB 2.625 65.939 63.200 0.190 0.000 1.118 231 S HN 0.144 nan 8.310 nan 0.000 0.461 232 H N 0.797 119.897 119.070 0.051 0.000 3.086 232 H HA 0.354 4.911 4.556 0.001 0.000 0.353 232 H C -2.895 172.376 175.328 -0.094 0.000 1.134 232 H CA -1.361 54.652 56.048 -0.058 0.000 1.248 232 H CB 2.472 32.037 29.762 -0.330 0.000 1.878 232 H HN 0.419 nan 8.280 nan 0.000 0.527 233 P HA -0.048 nan 4.420 nan 0.000 0.225 233 P C 1.045 178.286 177.300 -0.097 0.000 1.156 233 P CA 1.675 64.695 63.100 -0.133 0.000 0.787 233 P CB 0.420 31.998 31.700 -0.202 0.000 0.802 234 T N -6.621 107.909 114.554 -0.041 0.000 3.010 234 T HA 0.115 4.465 4.350 0.001 0.000 0.252 234 T C 0.890 175.431 174.700 -0.265 0.000 0.963 234 T CA -0.115 61.904 62.100 -0.135 0.000 0.952 234 T CB -0.471 68.287 68.868 -0.183 0.000 1.182 234 T HN -0.163 nan 8.240 nan 0.000 0.495 235 Q N 2.111 121.644 119.800 -0.444 0.000 2.835 235 Q HA 0.319 4.659 4.340 0.001 0.000 0.235 235 Q C 0.553 176.183 176.000 -0.617 0.000 1.313 235 Q CA -0.232 54.987 55.803 -0.972 0.000 1.053 235 Q CB 1.065 28.361 28.738 -2.402 0.000 1.443 235 Q HN 0.374 nan 8.270 nan 0.000 0.576 236 K N 1.100 121.305 120.400 -0.326 0.000 2.209 236 K HA -0.126 4.194 4.320 0.001 0.000 0.204 236 K C 1.223 177.733 176.600 -0.151 0.000 1.048 236 K CA 0.813 56.994 56.287 -0.177 0.000 0.940 236 K CB -0.009 32.425 32.500 -0.110 0.000 0.729 236 K HN 0.490 nan 8.250 nan 0.000 0.451 237 N N -0.231 118.356 118.700 -0.189 0.000 2.573 237 N HA -0.160 4.581 4.740 0.001 0.000 0.187 237 N C 1.077 176.631 175.510 0.075 0.000 1.107 237 N CA 0.681 53.684 53.050 -0.079 0.000 0.918 237 N CB -0.346 38.097 38.487 -0.074 0.000 0.966 237 N HN 0.215 nan 8.380 nan 0.000 0.448 238 W N 1.284 122.436 121.300 -0.246 0.000 2.640 238 W HA 0.398 5.058 4.660 0.001 0.000 0.268 238 W C 0.610 177.070 176.519 -0.099 0.000 1.263 238 W CA -1.092 56.101 57.345 -0.253 0.000 1.344 238 W CB -0.454 28.630 29.460 -0.627 0.000 1.093 238 W HN -0.084 nan 8.180 nan 0.000 0.603 239 I N 1.611 122.240 120.570 0.100 0.000 2.742 239 I HA 0.029 4.199 4.170 0.001 0.000 0.287 239 I C 1.674 177.715 176.117 -0.128 0.000 1.186 239 I CA 1.608 62.908 61.300 0.001 0.000 1.417 239 I CB -0.406 37.525 38.000 -0.115 0.000 1.377 239 I HN 0.334 nan 8.210 nan 0.000 0.556 240 G N 4.501 113.248 108.800 -0.087 0.000 2.189 240 G HA2 -0.253 3.708 3.960 0.001 0.000 0.267 240 G HA3 -0.253 3.708 3.960 0.001 0.000 0.267 240 G C 0.782 175.848 174.900 0.277 0.000 0.975 240 G CA 0.317 45.453 45.100 0.060 0.000 0.644 240 G HN 0.661 nan 8.290 nan 0.000 0.537 241 E N -0.845 119.480 120.200 0.208 0.000 2.441 241 E HA 0.177 4.527 4.350 0.001 0.000 0.212 241 E C 0.925 177.580 176.600 0.092 0.000 0.840 241 E CA 0.586 57.077 56.400 0.152 0.000 1.143 241 E CB 0.737 30.499 29.700 0.103 0.000 1.153 241 E HN 0.550 nan 8.360 nan 0.000 0.539 242 K N 0.515 120.993 120.400 0.129 0.000 2.318 242 K HA 0.421 4.742 4.320 0.001 0.000 0.249 242 K C -0.830 175.862 176.600 0.154 0.000 0.942 242 K CA -0.447 55.865 56.287 0.041 0.000 0.808 242 K CB 2.221 34.586 32.500 -0.226 0.000 1.189 242 K HN -0.084 nan 8.250 nan 0.000 0.428 243 S N 3.008 118.734 115.700 0.043 0.000 2.578 243 S HA 0.338 4.808 4.470 0.001 0.000 0.301 243 S C 1.072 175.681 174.600 0.016 0.000 1.091 243 S CA -0.835 57.336 58.200 -0.048 0.000 1.032 243 S CB 0.847 64.011 63.200 -0.060 0.000 1.064 243 S HN 0.724 nan 8.310 nan 0.000 0.508 244 L N 2.803 123.905 121.223 -0.200 0.000 2.129 244 L HA -0.113 4.228 4.340 0.001 0.000 0.212 244 L C 2.661 179.550 176.870 0.031 0.000 1.087 244 L CA 1.711 56.451 54.840 -0.167 0.000 0.757 244 L CB -0.680 41.189 42.059 -0.318 0.000 0.896 244 L HN 0.884 nan 8.230 nan 0.000 0.434 245 S N -1.685 114.004 115.700 -0.019 0.000 2.507 245 S HA -0.145 4.326 4.470 0.001 0.000 0.235 245 S C 1.342 175.964 174.600 0.036 0.000 0.988 245 S CA 0.955 59.151 58.200 -0.005 0.000 0.944 245 S CB -0.300 62.877 63.200 -0.039 0.000 0.762 245 S HN 0.392 nan 8.310 nan 0.000 0.526 246 D N 0.699 121.142 120.400 0.072 0.000 2.317 246 D HA 0.172 4.812 4.640 0.001 0.000 0.211 246 D C -0.168 176.088 176.300 -0.074 0.000 0.966 246 D CA 0.179 54.161 54.000 -0.031 0.000 0.876 246 D CB -0.235 40.480 40.800 -0.142 0.000 0.927 246 D HN 0.457 nan 8.370 nan 0.000 0.519 247 F N 1.856 121.736 119.950 -0.116 0.000 2.504 247 F HA 0.037 4.564 4.527 0.001 0.000 0.369 247 F C 1.152 176.915 175.800 -0.061 0.000 1.082 247 F CA -0.322 57.623 58.000 -0.092 0.000 1.216 247 F CB 0.674 39.632 39.000 -0.070 0.000 1.108 247 F HN -0.295 nan 8.300 nan 0.000 0.554 248 D N 4.346 124.776 120.400 0.049 0.000 2.767 248 D HA 0.146 4.786 4.640 0.001 0.000 0.231 248 D C -0.624 175.719 176.300 0.071 0.000 1.105 248 D CA 0.433 54.455 54.000 0.036 0.000 1.024 248 D CB 0.235 41.032 40.800 -0.006 0.000 1.123 248 D HN 0.044 nan 8.370 nan 0.000 0.470 249 V N 1.297 121.271 119.914 0.100 0.000 2.567 249 V HA 0.008 4.129 4.120 0.001 0.000 0.298 249 V C 1.166 177.289 176.094 0.048 0.000 1.047 249 V CA -0.754 61.596 62.300 0.084 0.000 0.880 249 V CB 2.338 34.233 31.823 0.119 0.000 1.009 249 V HN 0.011 nan 8.190 nan 0.000 0.429 250 E N 3.538 123.756 120.200 0.029 0.000 2.070 250 E HA -0.232 4.119 4.350 0.001 0.000 0.197 250 E C 1.613 178.214 176.600 0.002 0.000 1.004 250 E CA 2.302 58.709 56.400 0.013 0.000 0.805 250 E CB 0.211 29.917 29.700 0.010 0.000 0.744 250 E HN 0.785 nan 8.360 nan 0.000 0.451 251 E N -0.074 120.129 120.200 0.005 0.000 2.110 251 E HA -0.114 4.237 4.350 0.001 0.000 0.193 251 E C 2.093 178.671 176.600 -0.037 0.000 0.988 251 E CA 1.327 57.723 56.400 -0.007 0.000 0.804 251 E CB -0.185 29.517 29.700 0.005 0.000 0.745 251 E HN 0.426 nan 8.360 nan 0.000 0.458 252 I N 0.481 121.027 120.570 -0.041 0.000 2.353 252 I HA -0.231 3.939 4.170 0.001 0.000 0.248 252 I C 1.981 178.034 176.117 -0.107 0.000 1.119 252 I CA 0.946 62.183 61.300 -0.104 0.000 1.417 252 I CB -0.148 37.768 38.000 -0.140 0.000 1.078 252 I HN 0.026 nan 8.210 nan 0.000 0.421 253 K N 0.778 121.148 120.400 -0.050 0.000 2.057 253 K HA -0.155 4.166 4.320 0.001 0.000 0.207 253 K C 1.903 178.458 176.600 -0.076 0.000 1.049 253 K CA 1.460 57.717 56.287 -0.049 0.000 0.931 253 K CB -0.195 32.294 32.500 -0.018 0.000 0.714 253 K HN 0.271 nan 8.250 nan 0.000 0.440 254 N N 0.925 119.586 118.700 -0.065 0.000 2.120 254 N HA -0.150 4.590 4.740 0.001 0.000 0.188 254 N C 1.703 177.139 175.510 -0.124 0.000 1.024 254 N CA 1.437 54.450 53.050 -0.063 0.000 0.852 254 N CB -0.393 38.078 38.487 -0.028 0.000 1.003 254 N HN 0.192 nan 8.380 nan 0.000 0.424 255 A N 0.922 123.613 122.820 -0.216 0.000 1.902 255 A HA 0.063 4.384 4.320 0.001 0.000 0.217 255 A C 2.357 179.628 177.584 -0.521 0.000 1.181 255 A CA 1.857 53.551 52.037 -0.572 0.000 0.623 255 A CB -0.800 17.794 19.000 -0.678 0.000 0.818 255 A HN 0.315 nan 8.150 nan 0.000 0.443 256 A N -0.772 121.859 122.820 -0.315 0.000 1.930 256 A HA -0.088 4.232 4.320 0.001 0.000 0.217 256 A C 2.471 179.952 177.584 -0.171 0.000 1.175 256 A CA 2.104 53.995 52.037 -0.243 0.000 0.627 256 A CB -0.920 17.975 19.000 -0.175 0.000 0.815 256 A HN 0.591 nan 8.150 nan 0.000 0.443 257 S N -0.189 115.433 115.700 -0.129 0.000 2.368 257 S HA -0.197 4.274 4.470 0.001 0.000 0.225 257 S C 1.637 176.204 174.600 -0.055 0.000 1.030 257 S CA 1.798 59.953 58.200 -0.075 0.000 0.999 257 S CB -0.516 62.654 63.200 -0.050 0.000 0.844 257 S HN 0.552 nan 8.310 nan 0.000 0.459 258 D N 1.132 121.493 120.400 -0.065 0.000 2.117 258 D HA -0.015 4.626 4.640 0.001 0.000 0.197 258 D C 1.840 178.154 176.300 0.024 0.000 0.987 258 D CA 1.049 55.062 54.000 0.023 0.000 0.829 258 D CB -0.384 40.514 40.800 0.163 0.000 0.961 258 D HN 0.463 nan 8.370 nan 0.000 0.460 259 I N 0.373 120.893 120.570 -0.085 0.000 2.286 259 I HA -0.244 3.927 4.170 0.001 0.000 0.248 259 I C 2.369 178.486 176.117 0.001 0.000 1.115 259 I CA 0.689 61.968 61.300 -0.035 0.000 1.392 259 I CB -0.028 37.886 38.000 -0.144 0.000 1.065 259 I HN -0.099 nan 8.210 nan 0.000 0.418 260 R N 1.347 121.831 120.500 -0.027 0.000 2.120 260 R HA -0.158 4.182 4.340 0.001 0.000 0.234 260 R C 1.722 178.037 176.300 0.024 0.000 1.123 260 R CA 1.473 57.569 56.100 -0.006 0.000 0.975 260 R CB -0.257 30.028 30.300 -0.025 0.000 0.866 260 R HN 0.232 nan 8.270 nan 0.000 0.446 261 E N -0.687 119.530 120.200 0.028 0.000 2.489 261 E HA 0.151 4.502 4.350 0.001 0.000 0.193 261 E C 0.655 177.292 176.600 0.062 0.000 1.057 261 E CA 0.697 57.122 56.400 0.042 0.000 0.866 261 E CB 0.242 29.963 29.700 0.036 0.000 0.916 261 E HN 0.517 nan 8.360 nan 0.000 0.500 262 G N 1.798 110.646 108.800 0.080 0.000 2.176 262 G HA2 -0.291 3.669 3.960 0.001 0.000 0.252 262 G HA3 -0.291 3.669 3.960 0.001 0.000 0.252 262 G C 0.198 175.164 174.900 0.110 0.000 1.024 262 G CA 0.222 45.382 45.100 0.101 0.000 0.755 262 G HN 0.267 nan 8.290 nan 0.000 0.507 263 I N 0.940 121.587 120.570 0.127 0.000 2.359 263 I HA 0.574 4.744 4.170 0.001 0.000 0.294 263 I C 1.157 177.406 176.117 0.220 0.000 0.987 263 I CA -0.412 60.972 61.300 0.140 0.000 1.225 263 I CB 1.702 39.775 38.000 0.122 0.000 1.366 263 I HN 0.143 nan 8.210 nan 0.000 0.466 264 G N 3.207 112.084 108.800 0.129 0.000 2.476 264 G HA2 0.733 4.693 3.960 0.001 0.000 0.286 264 G HA3 0.733 4.693 3.960 0.001 0.000 0.286 264 G C -0.241 174.544 174.900 -0.192 0.000 1.177 264 G CA -0.162 44.951 45.100 0.022 0.000 0.870 264 G HN 0.944 nan 8.290 nan 0.000 0.528 265 G N -0.459 107.944 108.800 -0.662 0.000 2.317 265 G HA2 0.605 4.566 3.960 0.001 0.000 0.293 265 G HA3 0.605 4.566 3.960 0.001 0.000 0.293 265 G C -1.453 172.946 174.900 -0.835 0.000 1.287 265 G CA -0.241 44.491 45.100 -0.614 0.000 0.850 265 G HN 1.588 nan 8.290 nan 0.000 0.515 266 H N -2.542 116.268 119.070 -0.433 0.000 3.012 266 H HA 0.801 5.358 4.556 0.001 0.000 0.367 266 H C -0.645 174.623 175.328 -0.099 0.000 1.211 266 H CA -0.809 55.029 56.048 -0.349 0.000 1.139 266 H CB 1.821 31.251 29.762 -0.554 0.000 1.838 266 H HN 1.308 nan 8.280 nan 0.000 0.550 267 V N -0.880 119.069 119.914 0.059 0.000 2.914 267 V HA 0.624 4.744 4.120 0.001 0.000 0.314 267 V C -0.595 175.502 176.094 0.005 0.000 1.084 267 V CA -0.961 61.362 62.300 0.039 0.000 0.963 267 V CB 2.111 33.973 31.823 0.065 0.000 1.025 267 V HN 0.940 nan 8.190 nan 0.000 0.432 268 E N 3.184 123.398 120.200 0.024 0.000 2.171 268 E HA 0.669 5.019 4.350 0.001 0.000 0.271 268 E C -1.320 175.291 176.600 0.018 0.000 0.916 268 E CA -0.569 55.842 56.400 0.018 0.000 0.774 268 E CB 2.782 32.516 29.700 0.056 0.000 1.128 268 E HN 0.700 nan 8.360 nan 0.000 0.403 269 I N 2.735 123.314 120.570 0.015 0.000 2.468 269 I HA 0.240 4.411 4.170 0.001 0.000 0.284 269 I C -0.366 175.773 176.117 0.037 0.000 1.038 269 I CA -0.698 60.620 61.300 0.029 0.000 1.083 269 I CB 1.621 39.642 38.000 0.037 0.000 1.223 269 I HN 0.220 nan 8.210 nan 0.000 0.443 270 K N 5.026 125.448 120.400 0.037 0.000 2.227 270 K HA 0.213 4.533 4.320 0.001 0.000 0.280 270 K C -0.538 176.089 176.600 0.046 0.000 1.041 270 K CA -0.486 55.824 56.287 0.038 0.000 0.905 270 K CB 1.086 33.605 32.500 0.032 0.000 1.068 270 K HN 0.433 nan 8.250 nan 0.000 0.470 271 D N 6.028 126.459 120.400 0.051 0.000 2.316 271 D HA 0.110 4.751 4.640 0.001 0.000 0.245 271 D C -1.595 174.732 176.300 0.045 0.000 1.171 271 D CA -2.261 51.773 54.000 0.057 0.000 0.856 271 D CB 1.580 42.420 40.800 0.068 0.000 1.090 271 D HN 0.398 nan 8.370 nan 0.000 0.476 272 P HA -0.047 nan 4.420 nan 0.000 0.230 272 P C 1.480 178.798 177.300 0.031 0.000 1.158 272 P CA 0.575 63.694 63.100 0.032 0.000 0.769 272 P CB 0.550 32.267 31.700 0.029 0.000 0.807 273 I N 0.032 120.624 120.570 0.035 0.000 2.494 273 I HA -0.075 4.095 4.170 0.001 0.000 0.250 273 I C 2.232 178.367 176.117 0.031 0.000 1.112 273 I CA 1.817 63.136 61.300 0.032 0.000 1.438 273 I CB -0.677 37.343 38.000 0.035 0.000 1.111 273 I HN 0.026 nan 8.210 nan 0.000 0.431 274 T N -2.797 111.779 114.554 0.036 0.000 3.040 274 T HA 0.311 4.662 4.350 0.001 0.000 0.250 274 T C 1.689 176.408 174.700 0.032 0.000 1.058 274 T CA 0.491 62.611 62.100 0.035 0.000 0.988 274 T CB 0.675 69.569 68.868 0.042 0.000 0.993 274 T HN 0.459 nan 8.240 nan 0.000 0.519 275 G N 1.913 110.732 108.800 0.032 0.000 2.353 275 G HA2 -0.334 3.627 3.960 0.001 0.000 0.258 275 G HA3 -0.334 3.627 3.960 0.001 0.000 0.258 275 G C 0.195 175.114 174.900 0.032 0.000 1.013 275 G CA 0.625 45.743 45.100 0.030 0.000 0.622 275 G HN 0.686 nan 8.290 nan 0.000 0.535 276 K N 1.167 121.589 120.400 0.037 0.000 2.319 276 K HA 0.453 4.774 4.320 0.001 0.000 0.265 276 K C 0.013 176.636 176.600 0.039 0.000 1.000 276 K CA 0.741 57.051 56.287 0.037 0.000 0.943 276 K CB 0.429 32.955 32.500 0.044 0.000 0.950 276 K HN 0.190 nan 8.250 nan 0.000 0.485 277 T N 1.221 115.793 114.554 0.030 0.000 2.863 277 T HA 0.448 4.798 4.350 0.001 0.000 0.285 277 T C -0.738 173.970 174.700 0.013 0.000 1.009 277 T CA -0.914 61.201 62.100 0.025 0.000 0.989 277 T CB 1.404 70.285 68.868 0.022 0.000 1.004 277 T HN 0.417 nan 8.240 nan 0.000 0.455 278 V N 0.651 120.572 119.914 0.012 0.000 2.914 278 V HA 0.841 4.961 4.120 0.001 0.000 0.314 278 V C -0.784 175.273 176.094 -0.060 0.000 1.084 278 V CA -1.067 61.226 62.300 -0.013 0.000 0.963 278 V CB 1.344 33.183 31.823 0.027 0.000 1.025 278 V HN 0.845 nan 8.190 nan 0.000 0.432 282 Y N 0.036 120.438 120.300 0.169 0.000 2.442 282 Y HA 0.902 5.453 4.550 0.001 0.000 0.344 282 Y C -1.063 174.923 175.900 0.142 0.000 0.976 282 Y CA -0.998 57.148 58.100 0.076 0.000 1.040 282 Y CB 1.969 40.423 38.460 -0.009 0.000 1.228 282 Y HN 0.380 nan 8.280 nan 0.000 0.451 283 E N 3.934 124.296 120.200 0.269 0.000 2.292 283 E HA 0.364 4.715 4.350 0.001 0.000 0.272 283 E C -3.020 173.720 176.600 0.234 0.000 0.881 283 E CA -2.303 54.222 56.400 0.208 0.000 0.754 283 E CB 2.846 32.658 29.700 0.186 0.000 1.201 283 E HN 0.432 nan 8.360 nan 0.000 0.425 284 P HA 0.109 nan 4.420 nan 0.000 0.271 284 P C -0.151 177.259 177.300 0.182 0.000 1.218 284 P CA -0.352 62.861 63.100 0.188 0.000 0.780 284 P CB 0.828 32.618 31.700 0.150 0.000 0.901 285 V N 4.933 124.969 119.914 0.203 0.000 2.333 285 V HA 0.102 4.222 4.120 0.001 0.000 0.274 285 V C 2.010 178.180 176.094 0.127 0.000 1.028 285 V CA -0.155 62.257 62.300 0.187 0.000 0.851 285 V CB 0.650 32.620 31.823 0.244 0.000 1.000 285 V HN 0.653 nan 8.190 nan 0.000 0.456 286 K N 2.996 123.453 120.400 0.096 0.000 2.074 286 K HA -0.138 4.182 4.320 0.001 0.000 0.209 286 K C 0.785 177.409 176.600 0.040 0.000 1.048 286 K CA 1.369 57.697 56.287 0.068 0.000 0.926 286 K CB 0.033 32.567 32.500 0.055 0.000 0.713 286 K HN 0.669 nan 8.250 nan 0.000 0.444 287 T N 0.397 114.958 114.554 0.013 0.000 2.743 287 T HA 0.264 4.615 4.350 0.001 0.000 0.290 287 T C 0.535 175.129 174.700 -0.176 0.000 0.908 287 T CA 0.422 62.502 62.100 -0.034 0.000 1.092 287 T CB 0.921 69.794 68.868 0.009 0.000 0.882 287 T HN 0.553 nan 8.240 nan 0.000 0.531 288 G N 3.872 112.605 108.800 -0.112 0.000 2.176 288 G HA2 -0.262 3.698 3.960 0.001 0.000 0.253 288 G HA3 -0.262 3.698 3.960 0.001 0.000 0.253 288 G C 0.147 175.132 174.900 0.142 0.000 0.979 288 G CA -0.062 44.973 45.100 -0.107 0.000 0.641 288 G HN 0.762 nan 8.290 nan 0.000 0.530 289 D N -0.863 119.616 120.400 0.132 0.000 2.689 289 D HA -0.139 4.502 4.640 0.001 0.000 0.237 289 D C 0.722 177.246 176.300 0.374 0.000 1.148 289 D CA 1.240 55.362 54.000 0.203 0.000 0.656 289 D CB -1.213 39.675 40.800 0.148 0.000 1.050 289 D HN 0.372 nan 8.370 nan 0.000 0.426 290 F N 0.269 120.250 119.950 0.053 0.000 2.331 290 F HA 0.464 4.991 4.527 0.001 0.000 0.293 290 F C 1.434 177.273 175.800 0.064 0.000 1.277 290 F CA -0.977 57.049 58.000 0.044 0.000 1.204 290 F CB 0.446 39.473 39.000 0.046 0.000 1.374 290 F HN -0.128 nan 8.300 nan 0.000 0.520 291 S N -0.301 115.531 115.700 0.220 0.000 2.536 291 S HA 0.506 4.976 4.470 0.001 0.000 0.271 291 S C -1.612 173.072 174.600 0.139 0.000 1.134 291 S CA -0.561 57.745 58.200 0.176 0.000 0.897 291 S CB 0.640 63.909 63.200 0.115 0.000 1.094 291 S HN 0.354 nan 8.310 nan 0.000 0.473 292 F N 5.065 125.043 119.950 0.045 0.000 2.415 292 F HA 0.729 5.257 4.527 0.001 0.000 0.348 292 F C -0.855 174.906 175.800 -0.064 0.000 1.119 292 F CA -0.368 57.611 58.000 -0.035 0.000 1.069 292 F CB 1.101 40.128 39.000 0.045 0.000 1.124 292 F HN 0.337 nan 8.300 nan 0.000 0.472 293 V N 7.615 126.957 119.914 -0.953 0.000 2.448 293 V HA 0.402 4.523 4.120 0.001 0.000 0.295 293 V C -0.310 175.210 176.094 -0.955 0.000 1.025 293 V CA -0.843 60.976 62.300 -0.802 0.000 0.859 293 V CB 1.548 32.702 31.823 -1.116 0.000 0.988 293 V HN 0.671 nan 8.190 nan 0.000 0.431 294 L N 4.845 125.847 121.223 -0.369 0.000 2.322 294 L HA 0.649 4.989 4.340 0.001 0.000 0.281 294 L C -0.795 175.967 176.870 -0.180 0.000 1.014 294 L CA -0.757 53.945 54.840 -0.231 0.000 0.815 294 L CB 2.166 44.273 42.059 0.080 0.000 1.247 294 L HN 0.387 nan 8.230 nan 0.000 0.421 295 V N 4.607 124.289 119.914 -0.387 0.000 2.378 295 V HA 0.407 4.528 4.120 0.001 0.000 0.288 295 V C -0.262 175.699 176.094 -0.222 0.000 1.016 295 V CA -0.547 61.516 62.300 -0.395 0.000 0.840 295 V CB 1.980 33.296 31.823 -0.846 0.000 0.994 295 V HN 0.410 nan 8.190 nan 0.000 0.431 296 V N 7.044 126.944 119.914 -0.024 0.000 2.487 296 V HA 0.423 4.544 4.120 0.001 0.000 0.298 296 V C -2.570 173.510 176.094 -0.024 0.000 1.028 296 V CA -2.370 59.952 62.300 0.036 0.000 0.860 296 V CB 2.174 34.062 31.823 0.109 0.000 0.991 296 V HN 0.659 nan 8.190 nan 0.000 0.427 297 P HA 0.144 nan 4.420 nan 0.000 0.271 297 P C 0.670 177.911 177.300 -0.100 0.000 1.233 297 P CA -0.029 63.062 63.100 -0.015 0.000 0.764 297 P CB 0.692 32.410 31.700 0.030 0.000 0.825 298 K N 3.637 123.985 120.400 -0.087 0.000 2.063 298 K HA -0.247 4.073 4.320 0.001 0.000 0.208 298 K C 1.164 177.700 176.600 -0.107 0.000 1.048 298 K CA 1.871 58.091 56.287 -0.113 0.000 0.928 298 K CB -0.009 32.463 32.500 -0.046 0.000 0.713 298 K HN 0.329 nan 8.250 nan 0.000 0.442 299 E N 1.044 121.209 120.200 -0.059 0.000 2.171 299 E HA -0.152 4.198 4.350 0.001 0.000 0.197 299 E C 0.333 176.888 176.600 -0.074 0.000 0.997 299 E CA 1.156 57.531 56.400 -0.043 0.000 0.810 299 E CB -0.132 29.561 29.700 -0.012 0.000 0.738 299 E HN 0.450 nan 8.360 nan 0.000 0.467 303 A N 0.000 122.813 122.820 -0.012 0.000 2.254 303 A HA 0.000 4.321 4.320 0.001 0.000 0.244 303 A CA 0.000 52.050 52.037 0.021 0.000 0.836 303 A CB 0.000 19.020 19.000 0.034 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486