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 3miz_1_B DATA FIRST_RESID 59 DATA SEQUENCE SNTFGIITDY VSTTPYSVDI VRGIQDWANA NGKTILIANT GGSSEREVEI DATA SEQUENCE WKXFQSHRID GVLYVTXYRR IVDPESGDVS IPTVXINCRP QTRELLPSIE DATA SEQUENCE PDDYQGARDL TRYLLERGHR RIGYIRLNPI LLGAELRLDA FRRTTSEFGL DATA SEQUENCE TENDLSISLG XDGPVGAENN YVFAAATEXL KQDDRPTAIX SGNDEXAIQI DATA SEQUENCE YIAAXALGLR IPQDVSIVGF DDFRTVTXAL KPELTTAALP YYDLGREGAK DATA SEQUENCE WLNDLIAGEK IYPGSRVVSC KLVERSSAAF G 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 59 S HA 0.000 nan 4.470 nan 0.000 0.327 59 S C 0.000 174.561 174.600 -0.065 0.000 1.055 59 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 59 S CB 0.000 63.200 63.200 0.001 0.000 0.593 60 N N 1.333 119.973 118.700 -0.100 0.000 2.735 60 N HA -0.111 4.655 4.740 0.042 0.000 0.248 60 N C -1.003 174.334 175.510 -0.288 0.000 1.083 60 N CA 1.625 54.546 53.050 -0.215 0.000 0.703 60 N CB -1.868 36.517 38.487 -0.170 0.000 1.005 60 N HN 0.716 nan 8.380 nan 0.000 0.550 61 T N 1.101 115.527 114.554 -0.212 0.000 2.833 61 T HA 0.478 4.853 4.350 0.042 0.000 0.297 61 T C -0.202 174.464 174.700 -0.056 0.000 1.015 61 T CA -0.405 61.604 62.100 -0.153 0.000 0.963 61 T CB 0.606 69.445 68.868 -0.049 0.000 0.955 61 T HN -0.023 nan 8.240 nan 0.000 0.449 62 F N 1.978 121.891 119.950 -0.062 0.000 2.404 62 F HA 0.641 5.191 4.527 0.038 0.000 0.339 62 F C 1.061 176.713 175.800 -0.245 0.000 1.105 62 F CA -1.417 56.509 58.000 -0.122 0.000 1.087 62 F CB 1.154 40.120 39.000 -0.056 0.000 1.143 62 F HN 0.589 nan 8.300 nan 0.000 0.491 63 G N 3.419 112.076 108.800 -0.239 0.000 2.371 63 G HA2 0.637 4.623 3.960 0.042 0.000 0.326 63 G HA3 0.637 4.623 3.960 0.042 0.000 0.326 63 G C -0.976 173.649 174.900 -0.458 0.000 1.127 63 G CA -0.575 44.130 45.100 -0.658 0.000 0.885 63 G HN 0.551 nan 8.290 nan 0.000 0.477 64 I N 2.449 122.831 120.570 -0.314 0.000 2.355 64 I HA 0.295 4.491 4.170 0.042 0.000 0.288 64 I C -0.345 175.668 176.117 -0.174 0.000 0.999 64 I CA -0.466 60.711 61.300 -0.205 0.000 1.163 64 I CB 1.673 39.597 38.000 -0.126 0.000 1.316 64 I HN 0.193 nan 8.210 nan 0.000 0.454 65 I N 6.571 126.998 120.570 -0.238 0.000 2.307 65 I HA 0.265 4.460 4.170 0.042 0.000 0.289 65 I C 0.508 176.370 176.117 -0.426 0.000 1.021 65 I CA -0.140 60.991 61.300 -0.282 0.000 1.224 65 I CB 1.326 39.100 38.000 -0.377 0.000 1.376 65 I HN 0.583 nan 8.210 nan 0.000 0.470 66 T N 1.195 115.542 114.554 -0.345 0.000 2.927 66 T HA 0.611 4.987 4.350 0.042 0.000 0.286 66 T C -0.904 173.561 174.700 -0.392 0.000 1.040 66 T CA -0.929 60.946 62.100 -0.375 0.000 1.010 66 T CB 2.157 70.875 68.868 -0.251 0.000 1.177 66 T HN 0.481 nan 8.240 nan 0.000 0.546 67 D N -0.635 119.512 120.400 -0.421 0.000 2.481 67 D HA 0.430 5.096 4.640 0.042 0.000 0.244 67 D C -1.138 174.894 176.300 -0.447 0.000 1.057 67 D CA -0.582 53.063 54.000 -0.591 0.000 0.848 67 D CB 0.105 40.423 40.800 -0.804 0.000 1.388 67 D HN 0.760 nan 8.370 nan 0.000 0.475 68 Y N -0.816 119.399 120.300 -0.143 0.000 2.538 68 Y HA -0.198 4.369 4.550 0.027 0.000 0.028 68 Y C 0.681 176.506 175.900 -0.125 0.000 1.731 68 Y CA -0.172 57.854 58.100 -0.123 0.000 1.396 68 Y CB -1.046 37.335 38.460 -0.131 0.000 2.043 68 Y HN 0.392 nan 8.280 nan 0.000 0.259 69 V N 1.175 121.124 119.914 0.057 0.000 3.477 69 V HA 0.069 4.214 4.120 0.042 0.000 0.297 69 V C 1.091 177.184 176.094 -0.001 0.000 1.433 69 V CA 1.186 63.487 62.300 0.002 0.000 1.052 69 V CB 0.313 32.129 31.823 -0.011 0.000 0.895 69 V HN 0.919 nan 8.190 nan 0.000 0.438 70 S N -1.873 113.832 115.700 0.008 0.000 2.497 70 S HA 0.025 4.520 4.470 0.042 0.000 0.218 70 S C 1.270 175.803 174.600 -0.112 0.000 1.023 70 S CA 0.664 58.843 58.200 -0.035 0.000 0.913 70 S CB 0.121 63.304 63.200 -0.029 0.000 0.800 70 S HN 0.444 nan 8.310 nan 0.000 0.505 71 T N 2.625 117.089 114.554 -0.150 0.000 3.393 71 T HA 0.275 4.651 4.350 0.042 0.000 0.248 71 T C 0.118 174.568 174.700 -0.417 0.000 0.992 71 T CA 0.160 62.027 62.100 -0.389 0.000 0.929 71 T CB -0.270 68.395 68.868 -0.338 0.000 1.065 71 T HN 0.480 nan 8.240 nan 0.000 0.597 72 T N 0.751 115.203 114.554 -0.170 0.000 2.932 72 T HA 0.448 4.823 4.350 0.042 0.000 0.289 72 T C -1.560 173.169 174.700 0.048 0.000 1.039 72 T CA -1.993 60.085 62.100 -0.036 0.000 1.024 72 T CB 1.259 70.123 68.868 -0.008 0.000 1.090 72 T HN -0.099 nan 8.240 nan 0.000 0.496 73 P HA 0.046 nan 4.420 nan 0.000 0.199 73 P C 0.103 177.483 177.300 0.133 0.000 1.118 73 P CA 0.951 64.106 63.100 0.091 0.000 0.913 73 P CB -0.130 31.612 31.700 0.071 0.000 0.738 74 Y N -2.365 117.777 120.300 -0.263 0.000 2.820 74 Y HA -0.309 4.254 4.550 0.021 0.000 0.471 74 Y C 1.415 177.215 175.900 -0.166 0.000 1.152 74 Y CA 1.700 59.698 58.100 -0.171 0.000 2.705 74 Y CB -2.263 36.155 38.460 -0.070 0.000 1.167 74 Y HN 0.184 nan 8.280 nan 0.000 0.617 75 S N 0.240 115.834 115.700 -0.177 0.000 2.484 75 S HA 0.463 4.959 4.470 0.042 0.000 0.242 75 S C 0.808 175.192 174.600 -0.359 0.000 1.158 75 S CA 0.036 57.755 58.200 -0.802 0.000 1.162 75 S CB 0.203 62.671 63.200 -1.221 0.000 0.850 75 S HN 0.357 nan 8.310 nan 0.000 0.477 76 V N 0.470 120.319 119.914 -0.108 0.000 2.490 76 V HA -0.141 4.005 4.120 0.042 0.000 0.250 76 V C 2.148 178.254 176.094 0.021 0.000 1.061 76 V CA 1.751 64.039 62.300 -0.019 0.000 1.064 76 V CB -0.855 31.003 31.823 0.059 0.000 0.670 76 V HN 0.446 nan 8.190 nan 0.000 0.461 77 D N 0.157 120.607 120.400 0.083 0.000 2.265 77 D HA -0.118 4.547 4.640 0.042 0.000 0.208 77 D C 1.988 178.372 176.300 0.139 0.000 0.977 77 D CA 0.813 54.927 54.000 0.189 0.000 0.871 77 D CB -0.137 40.855 40.800 0.319 0.000 0.925 77 D HN 0.283 nan 8.370 nan 0.000 0.485 78 I N 0.195 120.771 120.570 0.010 0.000 2.127 78 I HA -0.215 3.981 4.170 0.042 0.000 0.241 78 I C 2.408 178.511 176.117 -0.024 0.000 1.075 78 I CA 0.767 62.055 61.300 -0.020 0.000 1.334 78 I CB -1.125 36.808 38.000 -0.112 0.000 1.040 78 I HN -0.023 nan 8.210 nan 0.000 0.405 79 V N 0.925 120.826 119.914 -0.021 0.000 2.332 79 V HA -0.280 3.866 4.120 0.042 0.000 0.248 79 V C 2.759 178.877 176.094 0.039 0.000 1.055 79 V CA 2.011 64.309 62.300 -0.002 0.000 1.038 79 V CB -0.878 30.943 31.823 -0.004 0.000 0.651 79 V HN 0.394 nan 8.190 nan 0.000 0.450 80 R N 0.297 120.848 120.500 0.085 0.000 2.091 80 R HA -0.149 4.216 4.340 0.042 0.000 0.238 80 R C 2.334 178.709 176.300 0.126 0.000 1.136 80 R CA 1.825 58.019 56.100 0.156 0.000 0.959 80 R CB -0.724 29.727 30.300 0.252 0.000 0.856 80 R HN 0.545 nan 8.270 nan 0.000 0.437 81 G N 0.769 109.535 108.800 -0.057 0.000 2.402 81 G HA2 -0.208 3.778 3.960 0.042 0.000 0.216 81 G HA3 -0.208 3.778 3.960 0.042 0.000 0.216 81 G C 1.456 176.262 174.900 -0.158 0.000 1.162 81 G CA 0.851 45.660 45.100 -0.485 0.000 0.777 81 G HN 0.273 nan 8.290 nan 0.000 0.539 82 I N 0.075 120.618 120.570 -0.046 0.000 2.179 82 I HA -0.198 3.998 4.170 0.042 0.000 0.242 82 I C 3.065 179.282 176.117 0.166 0.000 1.088 82 I CA 1.004 62.337 61.300 0.055 0.000 1.357 82 I CB -0.267 37.750 38.000 0.028 0.000 1.051 82 I HN 0.130 nan 8.210 nan 0.000 0.409 83 Q N 0.734 120.603 119.800 0.115 0.000 2.002 83 Q HA -0.253 4.112 4.340 0.042 0.000 0.204 83 Q C 1.932 178.015 176.000 0.138 0.000 0.988 83 Q CA 1.963 57.838 55.803 0.120 0.000 0.843 83 Q CB -0.554 28.238 28.738 0.091 0.000 0.908 83 Q HN 0.485 nan 8.270 nan 0.000 0.420 84 D N -0.468 120.023 120.400 0.151 0.000 2.116 84 D HA -0.187 4.479 4.640 0.042 0.000 0.193 84 D C 1.478 177.871 176.300 0.156 0.000 0.998 84 D CA 1.050 55.148 54.000 0.163 0.000 0.836 84 D CB -0.512 40.441 40.800 0.255 0.000 0.951 84 D HN 0.364 nan 8.370 nan 0.000 0.449 85 W N 1.606 122.919 121.300 0.021 0.000 2.354 85 W HA -0.127 4.555 4.660 0.038 0.000 0.315 85 W C 2.427 178.971 176.519 0.042 0.000 1.206 85 W CA 2.414 59.778 57.345 0.031 0.000 1.290 85 W CB -0.473 29.000 29.460 0.021 0.000 1.152 85 W HN -0.021 nan 8.180 nan 0.000 0.489 86 A N 1.090 124.094 122.820 0.308 0.000 1.859 86 A HA -0.330 4.016 4.320 0.042 0.000 0.217 86 A C 1.877 179.378 177.584 -0.138 0.000 1.198 86 A CA 2.288 54.385 52.037 0.101 0.000 0.629 86 A CB -1.364 17.758 19.000 0.202 0.000 0.830 86 A HN 0.479 nan 8.150 nan 0.000 0.446 87 N N 0.383 119.048 118.700 -0.058 0.000 2.192 87 N HA -0.146 4.620 4.740 0.042 0.000 0.188 87 N C 1.648 177.073 175.510 -0.142 0.000 1.013 87 N CA 1.581 54.584 53.050 -0.079 0.000 0.863 87 N CB -0.525 37.948 38.487 -0.024 0.000 0.990 87 N HN 0.547 nan 8.380 nan 0.000 0.430 88 A N 0.199 122.895 122.820 -0.206 0.000 2.123 88 A HA 0.073 4.418 4.320 0.042 0.000 0.214 88 A C 1.124 178.486 177.584 -0.371 0.000 1.152 88 A CA 0.679 52.568 52.037 -0.247 0.000 0.728 88 A CB -0.081 18.784 19.000 -0.226 0.000 0.814 88 A HN 0.239 nan 8.150 nan 0.000 0.464 89 N N -0.637 117.727 118.700 -0.560 0.000 2.275 89 N HA 0.368 5.134 4.740 0.042 0.000 0.236 89 N C 0.570 175.856 175.510 -0.372 0.000 1.154 89 N CA 0.636 53.332 53.050 -0.591 0.000 0.866 89 N CB 0.764 38.544 38.487 -1.178 0.000 1.093 89 N HN 0.398 nan 8.380 nan 0.000 0.515 90 G N 1.111 109.753 108.800 -0.264 0.000 2.338 90 G HA2 -0.288 3.697 3.960 0.042 0.000 0.296 90 G HA3 -0.288 3.697 3.960 0.042 0.000 0.296 90 G C -0.349 174.432 174.900 -0.198 0.000 1.040 90 G CA 0.367 45.355 45.100 -0.186 0.000 1.004 90 G HN 0.104 nan 8.290 nan 0.000 0.509 91 K N -0.277 119.993 120.400 -0.217 0.000 2.328 91 K HA 0.716 5.061 4.320 0.042 0.000 0.246 91 K C -0.092 176.415 176.600 -0.156 0.000 0.955 91 K CA -0.582 55.553 56.287 -0.252 0.000 0.817 91 K CB 1.834 34.122 32.500 -0.353 0.000 1.208 91 K HN 0.085 nan 8.250 nan 0.000 0.432 92 T N 1.878 116.337 114.554 -0.157 0.000 2.855 92 T HA 0.520 4.896 4.350 0.042 0.000 0.281 92 T C -0.045 174.628 174.700 -0.044 0.000 1.007 92 T CA -0.646 61.409 62.100 -0.076 0.000 1.009 92 T CB 0.819 69.651 68.868 -0.059 0.000 0.983 92 T HN 0.213 nan 8.240 nan 0.000 0.455 93 I N 3.564 124.134 120.570 0.001 0.000 2.378 93 I HA 0.455 4.651 4.170 0.042 0.000 0.291 93 I C -0.673 175.448 176.117 0.006 0.000 0.992 93 I CA -0.860 60.454 61.300 0.023 0.000 1.154 93 I CB 1.429 39.460 38.000 0.052 0.000 1.315 93 I HN 0.398 nan 8.210 nan 0.000 0.448 94 L N 7.559 128.770 121.223 -0.020 0.000 2.341 94 L HA 0.593 4.959 4.340 0.042 0.000 0.278 94 L C -0.410 176.464 176.870 0.007 0.000 1.005 94 L CA -0.208 54.640 54.840 0.013 0.000 0.818 94 L CB 1.591 43.680 42.059 0.051 0.000 1.259 94 L HN 0.344 nan 8.230 nan 0.000 0.418 95 I N 3.598 124.198 120.570 0.049 0.000 2.441 95 I HA 0.769 4.965 4.170 0.042 0.000 0.295 95 I C -0.279 175.878 176.117 0.066 0.000 0.994 95 I CA -0.671 60.650 61.300 0.035 0.000 1.144 95 I CB 1.925 39.920 38.000 -0.008 0.000 1.314 95 I HN 0.689 nan 8.210 nan 0.000 0.445 96 A N 5.259 128.108 122.820 0.048 0.000 2.398 96 A HA 0.462 4.807 4.320 0.042 0.000 0.301 96 A C -1.104 176.413 177.584 -0.112 0.000 1.041 96 A CA -0.662 51.353 52.037 -0.037 0.000 0.711 96 A CB 1.284 20.236 19.000 -0.080 0.000 1.240 96 A HN 0.802 nan 8.150 nan 0.000 0.420 97 N N 2.099 120.723 118.700 -0.127 0.000 2.511 97 N HA 0.180 4.945 4.740 0.042 0.000 0.249 97 N C 0.981 176.388 175.510 -0.172 0.000 0.971 97 N CA 0.418 53.374 53.050 -0.157 0.000 0.938 97 N CB 1.198 39.615 38.487 -0.116 0.000 1.131 97 N HN 0.728 nan 8.380 nan 0.000 0.505 98 T N 0.675 115.098 114.554 -0.219 0.000 3.113 98 T HA 0.130 4.505 4.350 0.042 0.000 0.263 98 T C 1.367 175.942 174.700 -0.209 0.000 1.143 98 T CA 0.859 62.842 62.100 -0.195 0.000 1.090 98 T CB -0.109 68.647 68.868 -0.187 0.000 0.922 98 T HN 0.722 nan 8.240 nan 0.000 0.521 99 G N 1.199 109.842 108.800 -0.263 0.000 3.181 99 G HA2 -0.181 3.804 3.960 0.042 0.000 0.322 99 G HA3 -0.181 3.804 3.960 0.042 0.000 0.322 99 G C 0.930 175.503 174.900 -0.544 0.000 1.246 99 G CA 0.239 45.201 45.100 -0.231 0.000 0.989 99 G HN 1.418 nan 8.290 nan 0.000 0.607 100 G N -0.673 107.985 108.800 -0.236 0.000 2.371 100 G HA2 0.536 4.521 3.960 0.042 0.000 0.177 100 G HA3 0.536 4.521 3.960 0.042 0.000 0.177 100 G C 0.713 175.581 174.900 -0.053 0.000 1.427 100 G CA 1.263 46.257 45.100 -0.176 0.000 0.739 100 G HN 2.000 nan 8.290 nan 0.000 1.033 101 S N 0.666 116.348 115.700 -0.030 0.000 2.537 101 S HA 0.326 4.821 4.470 0.042 0.000 0.286 101 S C 1.217 175.812 174.600 -0.008 0.000 1.299 101 S CA 0.665 58.861 58.200 -0.006 0.000 1.067 101 S CB 1.797 64.994 63.200 -0.005 0.000 0.864 101 S HN 0.132 nan 8.310 nan 0.000 0.494 102 S N 1.782 117.492 115.700 0.016 0.000 2.461 102 S HA -0.085 4.411 4.470 0.042 0.000 0.228 102 S C 1.780 176.401 174.600 0.036 0.000 1.005 102 S CA 0.834 59.055 58.200 0.034 0.000 0.942 102 S CB -0.483 62.738 63.200 0.036 0.000 0.776 102 S HN 0.921 nan 8.310 nan 0.000 0.514 103 E N 0.901 121.113 120.200 0.020 0.000 2.072 103 E HA -0.091 4.284 4.350 0.042 0.000 0.190 103 E C 2.154 178.760 176.600 0.010 0.000 0.982 103 E CA 0.574 56.983 56.400 0.016 0.000 0.803 103 E CB -0.410 29.294 29.700 0.007 0.000 0.755 103 E HN 0.358 nan 8.360 nan 0.000 0.453 104 R N 0.748 121.243 120.500 -0.008 0.000 2.152 104 R HA -0.103 4.263 4.340 0.042 0.000 0.232 104 R C 2.346 178.627 176.300 -0.031 0.000 1.117 104 R CA 1.399 57.480 56.100 -0.032 0.000 0.981 104 R CB -0.241 30.029 30.300 -0.051 0.000 0.870 104 R HN 0.416 nan 8.270 nan 0.000 0.451 105 E N 0.724 120.930 120.200 0.009 0.000 2.051 105 E HA -0.160 4.216 4.350 0.042 0.000 0.192 105 E C 1.920 178.630 176.600 0.183 0.000 0.991 105 E CA 1.308 57.748 56.400 0.067 0.000 0.799 105 E CB 0.166 29.956 29.700 0.149 0.000 0.748 105 E HN 0.065 nan 8.360 nan 0.000 0.449 106 V N 2.015 122.036 119.914 0.178 0.000 2.324 106 V HA -0.270 3.875 4.120 0.042 0.000 0.250 106 V C 2.314 178.497 176.094 0.147 0.000 1.060 106 V CA 2.045 64.466 62.300 0.201 0.000 1.042 106 V CB -0.609 31.266 31.823 0.088 0.000 0.650 106 V HN 0.281 nan 8.190 nan 0.000 0.450 107 E N 0.038 120.262 120.200 0.041 0.000 2.058 107 E HA -0.185 4.190 4.350 0.042 0.000 0.194 107 E C 2.298 178.832 176.600 -0.109 0.000 0.997 107 E CA 1.301 57.685 56.400 -0.028 0.000 0.801 107 E CB -0.419 29.244 29.700 -0.061 0.000 0.746 107 E HN 0.452 nan 8.360 nan 0.000 0.450 108 I N -0.071 120.387 120.570 -0.187 0.000 2.118 108 I HA -0.272 3.923 4.170 0.042 0.000 0.241 108 I C 2.354 178.204 176.117 -0.445 0.000 1.070 108 I CA 1.258 62.281 61.300 -0.461 0.000 1.327 108 I CB -1.565 36.146 38.000 -0.482 0.000 1.034 108 I HN 0.205 nan 8.210 nan 0.000 0.405 109 W N 1.471 122.704 121.300 -0.112 0.000 2.335 109 W HA -0.168 4.522 4.660 0.050 0.000 0.311 109 W C 1.798 178.308 176.519 -0.014 0.000 1.213 109 W CA 0.831 58.186 57.345 0.016 0.000 1.274 109 W CB -0.472 29.008 29.460 0.035 0.000 1.148 109 W HN 0.032 nan 8.180 nan 0.000 0.498 113 Q N 1.261 121.222 119.800 0.267 0.000 1.965 113 Q HA -0.146 4.219 4.340 0.042 0.000 0.200 113 Q C 2.146 178.270 176.000 0.205 0.000 0.981 113 Q CA 2.826 58.762 55.803 0.220 0.000 0.834 113 Q CB -0.061 28.783 28.738 0.177 0.000 0.900 113 Q HN 0.361 nan 8.270 nan 0.000 0.426 114 S N -0.553 115.274 115.700 0.212 0.000 2.440 114 S HA -0.176 4.319 4.470 0.042 0.000 0.238 114 S C 1.203 175.941 174.600 0.230 0.000 1.010 114 S CA 1.327 59.647 58.200 0.199 0.000 0.972 114 S CB -0.468 62.848 63.200 0.193 0.000 0.774 114 S HN 0.491 nan 8.310 nan 0.000 0.501 115 H N 0.876 120.007 119.070 0.101 0.000 2.547 115 H HA 0.408 4.990 4.556 0.043 0.000 0.266 115 H C 1.080 176.466 175.328 0.096 0.000 0.988 115 H CA 0.444 56.555 56.048 0.105 0.000 1.147 115 H CB -0.133 29.725 29.762 0.160 0.000 1.365 115 H HN 0.349 nan 8.280 nan 0.000 0.589 116 R N 0.385 121.001 120.500 0.193 0.000 3.525 116 R HA -0.140 4.226 4.340 0.042 0.000 0.276 116 R C -1.064 175.310 176.300 0.122 0.000 1.116 116 R CA 0.003 56.179 56.100 0.128 0.000 0.745 116 R CB -2.256 28.090 30.300 0.077 0.000 1.185 116 R HN 0.173 nan 8.270 nan 0.000 0.454 117 I N 1.314 121.973 120.570 0.149 0.000 2.598 117 I HA -0.028 4.167 4.170 0.042 0.000 0.284 117 I C 1.520 177.693 176.117 0.094 0.000 1.140 117 I CA 0.330 61.679 61.300 0.081 0.000 1.420 117 I CB 0.696 38.678 38.000 -0.029 0.000 1.387 117 I HN 0.232 nan 8.210 nan 0.000 0.553 118 D N 4.652 125.122 120.400 0.117 0.000 2.084 118 D HA -0.004 4.661 4.640 0.042 0.000 0.194 118 D C 1.061 177.475 176.300 0.191 0.000 0.990 118 D CA 1.326 55.429 54.000 0.171 0.000 0.826 118 D CB 0.115 41.042 40.800 0.211 0.000 0.971 118 D HN 0.729 nan 8.370 nan 0.000 0.453 119 G N -1.452 107.499 108.800 0.251 0.000 2.672 119 G HA2 0.558 4.543 3.960 0.042 0.000 0.292 119 G HA3 0.558 4.543 3.960 0.042 0.000 0.292 119 G C -1.621 173.212 174.900 -0.112 0.000 1.375 119 G CA -0.464 44.638 45.100 0.004 0.000 0.890 119 G HN -0.013 nan 8.290 nan 0.000 0.476 120 V N 0.633 120.448 119.914 -0.165 0.000 2.588 120 V HA 0.498 4.643 4.120 0.042 0.000 0.304 120 V C -0.400 175.581 176.094 -0.188 0.000 1.042 120 V CA -0.611 61.572 62.300 -0.195 0.000 0.877 120 V CB 1.704 33.462 31.823 -0.109 0.000 0.996 120 V HN 0.595 nan 8.190 nan 0.000 0.425 121 L N 4.771 125.870 121.223 -0.206 0.000 2.276 121 L HA 0.458 4.823 4.340 0.042 0.000 0.286 121 L C -1.036 175.783 176.870 -0.084 0.000 1.024 121 L CA -0.540 54.205 54.840 -0.158 0.000 0.826 121 L CB 0.999 42.948 42.059 -0.183 0.000 1.211 121 L HN 0.644 nan 8.230 nan 0.000 0.422 122 Y N 4.552 124.784 120.300 -0.114 0.000 2.477 122 Y HA 0.451 5.033 4.550 0.054 0.000 0.349 122 Y C -0.484 175.372 175.900 -0.074 0.000 0.977 122 Y CA -0.431 57.626 58.100 -0.070 0.000 1.214 122 Y CB 0.798 39.278 38.460 0.033 0.000 1.124 122 Y HN 0.226 nan 8.280 nan 0.000 0.521 123 V N 6.063 125.783 119.914 -0.323 0.000 2.495 123 V HA 0.446 4.591 4.120 0.042 0.000 0.298 123 V C 0.101 176.007 176.094 -0.312 0.000 1.031 123 V CA -0.615 61.548 62.300 -0.228 0.000 0.871 123 V CB 1.717 33.431 31.823 -0.180 0.000 0.988 123 V HN 0.846 nan 8.190 nan 0.000 0.432 127 R N 2.153 122.883 120.500 0.384 0.000 2.504 127 R HA 0.415 4.781 4.340 0.042 0.000 0.291 127 R C -1.026 175.435 176.300 0.268 0.000 0.974 127 R CA 0.484 56.740 56.100 0.260 0.000 1.077 127 R CB 0.242 30.668 30.300 0.211 0.000 0.926 127 R HN 0.820 nan 8.270 nan 0.000 0.407 128 R N 3.855 124.458 120.500 0.171 0.000 2.799 128 R HA 0.487 4.853 4.340 0.042 0.000 0.270 128 R C -0.848 175.524 176.300 0.119 0.000 1.010 128 R CA -0.972 55.221 56.100 0.156 0.000 0.916 128 R CB 1.689 32.052 30.300 0.105 0.000 1.228 128 R HN 0.473 nan 8.270 nan 0.000 0.469 129 I N 1.953 122.587 120.570 0.107 0.000 2.382 129 I HA 0.485 4.680 4.170 0.042 0.000 0.285 129 I C -0.957 175.201 176.117 0.068 0.000 1.007 129 I CA -0.762 60.584 61.300 0.077 0.000 1.142 129 I CB 1.921 39.961 38.000 0.066 0.000 1.289 129 I HN 0.228 nan 8.210 nan 0.000 0.453 130 V N 5.408 125.353 119.914 0.051 0.000 3.098 130 V HA 0.405 4.551 4.120 0.042 0.000 0.294 130 V C -1.850 174.225 176.094 -0.032 0.000 1.351 130 V CA -0.503 61.818 62.300 0.035 0.000 0.999 130 V CB 2.786 34.659 31.823 0.083 0.000 1.104 130 V HN 0.556 nan 8.190 nan 0.000 0.438 131 D N 5.383 125.748 120.400 -0.057 0.000 2.232 131 D HA 0.558 5.223 4.640 0.042 0.000 0.242 131 D C -2.646 173.543 176.300 -0.184 0.000 1.093 131 D CA -1.165 52.756 54.000 -0.131 0.000 0.845 131 D CB 1.851 42.592 40.800 -0.099 0.000 1.124 131 D HN 0.432 nan 8.370 nan 0.000 0.467 132 P HA 0.069 nan 4.420 nan 0.000 0.266 132 P C -0.385 176.789 177.300 -0.211 0.000 1.215 132 P CA -0.160 62.717 63.100 -0.371 0.000 0.763 132 P CB 0.432 31.789 31.700 -0.572 0.000 0.806 133 E N 2.577 122.765 120.200 -0.020 0.000 1.802 133 E HA 0.064 4.440 4.350 0.042 0.000 0.265 133 E C 0.595 177.101 176.600 -0.156 0.000 1.168 133 E CA 0.074 56.437 56.400 -0.063 0.000 1.033 133 E CB -0.615 29.104 29.700 0.032 0.000 1.095 133 E HN 0.315 nan 8.360 nan 0.000 0.436 134 S N 1.954 117.323 115.700 -0.553 0.000 2.492 134 S HA 0.322 4.818 4.470 0.042 0.000 0.218 134 S C 1.453 175.825 174.600 -0.379 0.000 1.016 134 S CA 0.145 57.771 58.200 -0.956 0.000 0.916 134 S CB -0.162 62.023 63.200 -1.692 0.000 0.791 134 S HN 0.669 nan 8.310 nan 0.000 0.513 135 G N 2.586 111.229 108.800 -0.261 0.000 2.559 135 G HA2 -0.282 3.703 3.960 0.042 0.000 0.282 135 G HA3 -0.282 3.703 3.960 0.042 0.000 0.282 135 G C -0.060 174.753 174.900 -0.145 0.000 1.177 135 G CA 0.382 45.395 45.100 -0.145 0.000 0.960 135 G HN 0.440 nan 8.290 nan 0.000 0.540 136 D N 0.984 121.328 120.400 -0.093 0.000 2.368 136 D HA 0.314 4.979 4.640 0.042 0.000 0.218 136 D C 0.750 177.011 176.300 -0.064 0.000 1.112 136 D CA 0.329 54.285 54.000 -0.073 0.000 0.834 136 D CB 0.820 41.597 40.800 -0.038 0.000 0.953 136 D HN 0.299 nan 8.370 nan 0.000 0.505 137 V N 0.968 120.828 119.914 -0.089 0.000 2.498 137 V HA 0.214 4.360 4.120 0.042 0.000 0.279 137 V C 0.478 176.516 176.094 -0.094 0.000 1.048 137 V CA -0.272 62.011 62.300 -0.028 0.000 0.967 137 V CB 1.662 33.544 31.823 0.097 0.000 0.988 137 V HN -0.039 nan 8.190 nan 0.000 0.473 138 S N 6.182 121.874 115.700 -0.014 0.000 2.733 138 S HA 0.755 5.250 4.470 0.042 0.000 0.307 138 S C -0.982 173.645 174.600 0.045 0.000 1.127 138 S CA -0.500 57.682 58.200 -0.030 0.000 1.097 138 S CB 0.119 63.299 63.200 -0.033 0.000 1.003 138 S HN 0.549 nan 8.310 nan 0.000 0.477 139 I N 4.695 125.310 120.570 0.075 0.000 2.607 139 I HA 0.372 4.568 4.170 0.042 0.000 0.290 139 I C -2.532 173.629 176.117 0.075 0.000 1.129 139 I CA -2.539 58.834 61.300 0.122 0.000 1.042 139 I CB 2.515 40.659 38.000 0.241 0.000 1.242 139 I HN 0.385 nan 8.210 nan 0.000 0.421 140 P HA 0.000 nan 4.420 nan 0.000 0.257 140 P C -0.882 176.376 177.300 -0.070 0.000 1.162 140 P CA 0.670 63.742 63.100 -0.046 0.000 0.762 140 P CB 0.268 31.937 31.700 -0.052 0.000 0.753 141 T N 2.418 116.906 114.554 -0.109 0.000 2.893 141 T HA 0.547 4.922 4.350 0.042 0.000 0.293 141 T C -0.203 174.347 174.700 -0.250 0.000 1.027 141 T CA -0.441 61.598 62.100 -0.101 0.000 0.988 141 T CB 1.436 70.339 68.868 0.059 0.000 1.043 141 T HN -0.047 nan 8.240 nan 0.000 0.461 145 N N 2.815 121.585 118.700 0.117 0.000 2.850 145 N HA -0.164 4.602 4.740 0.042 0.000 0.249 145 N C -0.848 174.740 175.510 0.130 0.000 1.060 145 N CA 1.498 54.636 53.050 0.148 0.000 0.825 145 N CB -0.694 37.887 38.487 0.156 0.000 1.132 145 N HN 0.900 nan 8.380 nan 0.000 0.564 146 C N -1.783 117.589 119.300 0.120 0.000 3.311 146 C HA 0.872 5.357 4.460 0.042 0.000 0.325 146 C C -0.247 174.801 174.990 0.098 0.000 1.352 146 C CA -1.155 57.934 59.018 0.119 0.000 1.308 146 C CB 1.648 29.476 27.740 0.146 0.000 1.619 146 C HN 0.532 nan 8.230 nan 0.000 0.469 147 R N 0.948 121.496 120.500 0.081 0.000 2.750 147 R HA 0.852 5.217 4.340 0.042 0.000 0.281 147 R C -3.103 173.214 176.300 0.028 0.000 0.972 147 R CA -1.214 54.919 56.100 0.055 0.000 0.912 147 R CB 2.038 32.375 30.300 0.061 0.000 1.187 147 R HN 0.617 nan 8.270 nan 0.000 0.464 148 P HA 0.001 nan 4.420 nan 0.000 0.276 148 P C -0.437 176.858 177.300 -0.007 0.000 1.230 148 P CA -0.135 62.947 63.100 -0.029 0.000 0.776 148 P CB 1.691 33.361 31.700 -0.048 0.000 0.888 149 Q N 2.604 122.396 119.800 -0.013 0.000 2.084 149 Q HA -0.056 4.309 4.340 0.042 0.000 0.202 149 Q C 0.207 176.203 176.000 -0.006 0.000 0.978 149 Q CA 1.756 57.558 55.803 -0.001 0.000 0.844 149 Q CB -0.806 27.930 28.738 -0.003 0.000 0.898 149 Q HN 0.412 nan 8.270 nan 0.000 0.426 150 T N 1.911 116.452 114.554 -0.021 0.000 2.737 150 T HA 0.185 4.560 4.350 0.042 0.000 0.296 150 T C -0.465 174.230 174.700 -0.008 0.000 0.922 150 T CA -0.483 61.605 62.100 -0.020 0.000 1.079 150 T CB 0.494 69.340 68.868 -0.037 0.000 0.892 150 T HN 0.256 nan 8.240 nan 0.000 0.514 151 R N 3.010 123.510 120.500 0.001 0.000 2.504 151 R HA -0.135 4.231 4.340 0.042 0.000 0.302 151 R C 0.515 176.830 176.300 0.026 0.000 0.893 151 R CA 0.796 56.904 56.100 0.014 0.000 1.138 151 R CB -0.284 30.020 30.300 0.007 0.000 0.880 151 R HN 0.786 nan 8.270 nan 0.000 0.415 152 E N 1.880 122.117 120.200 0.062 0.000 2.604 152 E HA -0.300 4.076 4.350 0.042 0.000 0.255 152 E C 0.789 177.452 176.600 0.105 0.000 1.164 152 E CA 0.520 56.995 56.400 0.125 0.000 0.737 152 E CB -0.703 29.045 29.700 0.080 0.000 1.317 152 E HN 0.561 nan 8.360 nan 0.000 0.417 153 L N -0.339 120.906 121.223 0.037 0.000 2.046 153 L HA -0.004 4.362 4.340 0.042 0.000 0.208 153 L C 0.706 177.569 176.870 -0.013 0.000 1.077 153 L CA 2.001 56.835 54.840 -0.010 0.000 0.747 153 L CB 0.211 42.234 42.059 -0.060 0.000 0.896 153 L HN 0.230 nan 8.230 nan 0.000 0.432 154 L N -1.939 119.265 121.223 -0.033 0.000 2.415 154 L HA 0.453 4.819 4.340 0.042 0.000 0.256 154 L C -2.377 174.340 176.870 -0.255 0.000 1.010 154 L CA -2.053 52.711 54.840 -0.128 0.000 0.826 154 L CB 1.620 43.573 42.059 -0.178 0.000 1.405 154 L HN -0.258 nan 8.230 nan 0.000 0.410 155 P HA 0.219 nan 4.420 nan 0.000 0.272 155 P C -1.285 175.746 177.300 -0.449 0.000 1.223 155 P CA -0.302 62.243 63.100 -0.925 0.000 0.784 155 P CB 1.013 31.785 31.700 -1.546 0.000 0.923 156 S N 1.378 117.015 115.700 -0.105 0.000 2.537 156 S HA 0.701 5.197 4.470 0.042 0.000 0.270 156 S C -1.220 173.550 174.600 0.283 0.000 1.142 156 S CA -0.812 57.434 58.200 0.076 0.000 0.870 156 S CB 0.992 64.219 63.200 0.045 0.000 1.112 156 S HN 0.418 nan 8.310 nan 0.000 0.466 157 I N 1.402 122.111 120.570 0.232 0.000 2.478 157 I HA 0.579 4.775 4.170 0.042 0.000 0.287 157 I C -1.250 174.941 176.117 0.123 0.000 1.042 157 I CA -0.315 61.090 61.300 0.176 0.000 1.067 157 I CB 1.559 39.667 38.000 0.181 0.000 1.233 157 I HN 0.931 nan 8.210 nan 0.000 0.431 158 E N 8.080 128.342 120.200 0.103 0.000 2.392 158 E HA 0.541 4.916 4.350 0.042 0.000 0.269 158 E C -2.730 173.930 176.600 0.099 0.000 0.924 158 E CA -2.074 54.394 56.400 0.113 0.000 0.784 158 E CB 2.079 31.847 29.700 0.113 0.000 1.292 158 E HN 0.321 nan 8.360 nan 0.000 0.447 159 P HA 0.076 nan 4.420 nan 0.000 0.281 159 P C -0.811 176.552 177.300 0.104 0.000 1.249 159 P CA -0.254 62.899 63.100 0.088 0.000 0.810 159 P CB 0.784 32.524 31.700 0.066 0.000 1.008 160 D N 1.573 122.036 120.400 0.105 0.000 2.524 160 D HA 0.041 4.706 4.640 0.042 0.000 0.222 160 D C 0.825 177.239 176.300 0.190 0.000 1.142 160 D CA -0.025 54.056 54.000 0.134 0.000 0.973 160 D CB -0.355 40.515 40.800 0.118 0.000 1.025 160 D HN 0.178 nan 8.370 nan 0.000 0.519 161 D N 1.354 121.865 120.400 0.185 0.000 2.106 161 D HA -0.266 4.400 4.640 0.042 0.000 0.191 161 D C 1.427 177.845 176.300 0.197 0.000 0.997 161 D CA 1.211 55.315 54.000 0.174 0.000 0.834 161 D CB 0.005 40.828 40.800 0.038 0.000 0.956 161 D HN 0.510 nan 8.370 nan 0.000 0.448 162 Y N 1.805 122.151 120.300 0.077 0.000 2.081 162 Y HA -0.277 4.297 4.550 0.041 0.000 0.280 162 Y C 2.615 178.579 175.900 0.106 0.000 1.163 162 Y CA 2.017 60.161 58.100 0.074 0.000 1.135 162 Y CB -0.245 38.247 38.460 0.052 0.000 0.970 162 Y HN -0.080 nan 8.280 nan 0.000 0.498 163 Q N 0.305 120.261 119.800 0.260 0.000 2.084 163 Q HA -0.148 4.217 4.340 0.042 0.000 0.202 163 Q C 2.388 178.449 176.000 0.102 0.000 0.978 163 Q CA 1.847 57.749 55.803 0.166 0.000 0.844 163 Q CB -0.919 27.915 28.738 0.159 0.000 0.898 163 Q HN 0.611 nan 8.270 nan 0.000 0.426 164 G N 0.604 109.500 108.800 0.161 0.000 2.446 164 G HA2 -0.231 3.755 3.960 0.042 0.000 0.217 164 G HA3 -0.231 3.755 3.960 0.042 0.000 0.217 164 G C 1.562 176.586 174.900 0.207 0.000 1.168 164 G CA 1.531 46.715 45.100 0.140 0.000 0.771 164 G HN 0.549 nan 8.290 nan 0.000 0.551 165 A N 0.521 123.545 122.820 0.339 0.000 1.969 165 A HA 0.042 4.388 4.320 0.042 0.000 0.218 165 A C 2.303 179.920 177.584 0.056 0.000 1.169 165 A CA 1.811 53.996 52.037 0.246 0.000 0.635 165 A CB -0.407 18.651 19.000 0.096 0.000 0.810 165 A HN 0.398 nan 8.150 nan 0.000 0.445 166 R N -0.185 120.276 120.500 -0.066 0.000 2.073 166 R HA -0.158 4.207 4.340 0.042 0.000 0.234 166 R C 1.249 177.553 176.300 0.006 0.000 1.134 166 R CA 1.938 57.986 56.100 -0.086 0.000 0.952 166 R CB -0.312 29.913 30.300 -0.124 0.000 0.850 166 R HN 0.382 nan 8.270 nan 0.000 0.433 167 D N 0.381 120.797 120.400 0.027 0.000 2.178 167 D HA -0.133 4.533 4.640 0.042 0.000 0.202 167 D C 1.728 178.054 176.300 0.044 0.000 0.974 167 D CA 0.696 54.719 54.000 0.038 0.000 0.841 167 D CB -0.091 40.721 40.800 0.020 0.000 0.953 167 D HN 0.180 nan 8.370 nan 0.000 0.478 168 L N 0.502 121.741 121.223 0.027 0.000 2.156 168 L HA -0.043 4.323 4.340 0.042 0.000 0.208 168 L C 2.050 178.979 176.870 0.100 0.000 1.095 168 L CA 1.525 56.378 54.840 0.021 0.000 0.770 168 L CB -0.658 41.400 42.059 -0.003 0.000 0.914 168 L HN -0.076 nan 8.230 nan 0.000 0.439 169 T N -0.996 113.616 114.554 0.097 0.000 2.857 169 T HA -0.145 4.231 4.350 0.042 0.000 0.266 169 T C 2.022 176.698 174.700 -0.039 0.000 1.048 169 T CA 1.196 63.353 62.100 0.094 0.000 1.139 169 T CB -0.149 68.790 68.868 0.117 0.000 0.874 169 T HN 0.269 nan 8.240 nan 0.000 0.455 170 R N -0.284 120.187 120.500 -0.049 0.000 2.081 170 R HA -0.122 4.244 4.340 0.042 0.000 0.235 170 R C 2.275 178.518 176.300 -0.094 0.000 1.131 170 R CA 1.302 57.318 56.100 -0.141 0.000 0.960 170 R CB -0.435 29.878 30.300 0.021 0.000 0.856 170 R HN 0.487 nan 8.270 nan 0.000 0.436 171 Y N 1.046 121.288 120.300 -0.097 0.000 2.114 171 Y HA -0.265 4.312 4.550 0.045 0.000 0.282 171 Y C 1.794 177.638 175.900 -0.094 0.000 1.165 171 Y CA 1.905 59.955 58.100 -0.082 0.000 1.148 171 Y CB -0.190 38.226 38.460 -0.073 0.000 0.972 171 Y HN 0.047 nan 8.280 nan 0.000 0.504 172 L N -0.756 120.482 121.223 0.025 0.000 2.072 172 L HA -0.201 4.165 4.340 0.042 0.000 0.205 172 L C 2.439 179.294 176.870 -0.025 0.000 1.079 172 L CA 1.009 55.846 54.840 -0.006 0.000 0.752 172 L CB -0.614 41.450 42.059 0.008 0.000 0.906 172 L HN 0.277 nan 8.230 nan 0.000 0.436 173 L N -0.314 120.789 121.223 -0.199 0.000 2.012 173 L HA -0.221 4.145 4.340 0.042 0.000 0.210 173 L C 2.483 179.221 176.870 -0.219 0.000 1.073 173 L CA 1.430 56.055 54.840 -0.358 0.000 0.748 173 L CB -0.589 40.829 42.059 -1.069 0.000 0.891 173 L HN 0.294 nan 8.230 nan 0.000 0.431 174 E N -0.294 119.781 120.200 -0.209 0.000 2.265 174 E HA -0.157 4.218 4.350 0.042 0.000 0.196 174 E C 2.000 178.604 176.600 0.006 0.000 0.996 174 E CA 0.412 56.817 56.400 0.009 0.000 0.832 174 E CB 0.018 29.731 29.700 0.022 0.000 0.756 174 E HN 0.322 nan 8.360 nan 0.000 0.491 175 R N -0.410 120.019 120.500 -0.118 0.000 2.299 175 R HA 0.030 4.395 4.340 0.042 0.000 0.197 175 R C 1.320 177.629 176.300 0.015 0.000 0.971 175 R CA 0.791 56.805 56.100 -0.144 0.000 1.030 175 R CB 0.396 30.443 30.300 -0.421 0.000 0.932 175 R HN 0.344 nan 8.270 nan 0.000 0.477 176 G N 0.635 109.432 108.800 -0.004 0.000 2.159 176 G HA2 -0.246 3.740 3.960 0.042 0.000 0.227 176 G HA3 -0.246 3.740 3.960 0.042 0.000 0.227 176 G C -0.407 174.423 174.900 -0.116 0.000 0.986 176 G CA -0.101 44.980 45.100 -0.033 0.000 0.651 176 G HN 0.464 nan 8.290 nan 0.000 0.523 177 H N 0.330 119.400 119.070 -0.001 0.000 2.803 177 H HA 0.542 5.124 4.556 0.043 0.000 0.330 177 H C 1.505 176.840 175.328 0.011 0.000 1.057 177 H CA 0.097 56.149 56.048 0.006 0.000 1.458 177 H CB 0.817 30.577 29.762 -0.003 0.000 1.470 177 H HN 0.076 nan 8.280 nan 0.000 0.560 178 R N 2.366 122.936 120.500 0.116 0.000 2.344 178 R HA 0.175 4.540 4.340 0.042 0.000 0.209 178 R C -0.046 176.305 176.300 0.085 0.000 0.886 178 R CA 0.131 56.280 56.100 0.081 0.000 1.040 178 R CB 0.613 30.946 30.300 0.055 0.000 1.114 178 R HN 0.526 nan 8.270 nan 0.000 0.547 179 R N 1.003 121.567 120.500 0.107 0.000 2.320 179 R HA 0.517 4.882 4.340 0.042 0.000 0.319 179 R C -0.631 175.742 176.300 0.121 0.000 0.969 179 R CA -0.194 55.965 56.100 0.098 0.000 0.857 179 R CB 1.446 31.793 30.300 0.079 0.000 1.160 179 R HN -0.080 nan 8.270 nan 0.000 0.491 180 I N 1.382 122.039 120.570 0.144 0.000 2.465 180 I HA 0.446 4.641 4.170 0.042 0.000 0.291 180 I C 0.555 176.808 176.117 0.227 0.000 1.014 180 I CA -0.923 60.486 61.300 0.181 0.000 1.093 180 I CB 2.307 40.465 38.000 0.263 0.000 1.267 180 I HN 0.572 nan 8.210 nan 0.000 0.431 181 G N 3.901 112.775 108.800 0.122 0.000 2.434 181 G HA2 0.552 4.537 3.960 0.042 0.000 0.330 181 G HA3 0.552 4.537 3.960 0.042 0.000 0.330 181 G C -2.000 172.895 174.900 -0.008 0.000 1.155 181 G CA -0.298 44.851 45.100 0.082 0.000 0.917 181 G HN 0.515 nan 8.290 nan 0.000 0.493 182 Y N 0.819 120.998 120.300 -0.201 0.000 2.361 182 Y HA 0.525 5.100 4.550 0.042 0.000 0.328 182 Y C -0.683 175.091 175.900 -0.209 0.000 1.044 182 Y CA -0.971 56.896 58.100 -0.389 0.000 1.085 182 Y CB 1.490 39.468 38.460 -0.803 0.000 1.194 182 Y HN 0.404 nan 8.280 nan 0.000 0.438 183 I N 7.302 127.541 120.570 -0.552 0.000 2.328 183 I HA 0.437 4.632 4.170 0.042 0.000 0.287 183 I C -0.218 175.614 176.117 -0.475 0.000 1.012 183 I CA -0.731 60.365 61.300 -0.339 0.000 1.195 183 I CB 1.045 38.898 38.000 -0.245 0.000 1.350 183 I HN 0.540 nan 8.210 nan 0.000 0.464 184 R N 5.360 125.741 120.500 -0.198 0.000 2.594 184 R HA 0.442 4.807 4.340 0.042 0.000 0.272 184 R C -0.283 175.939 176.300 -0.130 0.000 1.074 184 R CA -0.501 55.551 56.100 -0.081 0.000 1.105 184 R CB 0.849 31.207 30.300 0.096 0.000 1.008 184 R HN 0.527 nan 8.270 nan 0.000 0.472 185 L N 1.479 122.636 121.223 -0.110 0.000 2.468 185 L HA 0.085 4.451 4.340 0.042 0.000 0.254 185 L C 0.813 177.626 176.870 -0.094 0.000 1.171 185 L CA -0.604 54.159 54.840 -0.128 0.000 0.809 185 L CB 0.517 42.493 42.059 -0.137 0.000 1.155 185 L HN 0.631 nan 8.230 nan 0.000 0.473 186 N N 1.828 120.464 118.700 -0.108 0.000 2.236 186 N HA -0.080 4.685 4.740 0.042 0.000 0.274 186 N C -1.877 173.592 175.510 -0.068 0.000 1.339 186 N CA -0.642 52.354 53.050 -0.091 0.000 0.845 186 N CB 1.012 39.432 38.487 -0.113 0.000 1.091 186 N HN 0.260 nan 8.380 nan 0.000 0.489 187 P HA -0.128 nan 4.420 nan 0.000 0.220 187 P C 1.385 178.673 177.300 -0.020 0.000 1.144 187 P CA 0.656 63.749 63.100 -0.012 0.000 0.800 187 P CB 0.275 31.981 31.700 0.010 0.000 0.772 188 I N -1.602 118.944 120.570 -0.041 0.000 2.493 188 I HA -0.109 4.087 4.170 0.042 0.000 0.254 188 I C 1.217 177.299 176.117 -0.057 0.000 1.160 188 I CA 0.653 61.928 61.300 -0.042 0.000 1.445 188 I CB -1.217 36.744 38.000 -0.064 0.000 1.086 188 I HN -0.016 nan 8.210 nan 0.000 0.433 189 L N 1.259 122.419 121.223 -0.106 0.000 2.360 189 L HA -0.007 4.359 4.340 0.042 0.000 0.276 189 L C 1.481 178.345 176.870 -0.009 0.000 1.121 189 L CA -0.337 54.438 54.840 -0.108 0.000 0.845 189 L CB 0.947 42.906 42.059 -0.168 0.000 1.143 189 L HN 0.075 nan 8.230 nan 0.000 0.452 190 L N 4.212 125.470 121.223 0.058 0.000 1.989 190 L HA -0.084 4.281 4.340 0.042 0.000 0.211 190 L C 2.209 179.108 176.870 0.048 0.000 1.071 190 L CA 2.383 57.265 54.840 0.071 0.000 0.749 190 L CB -0.875 41.251 42.059 0.112 0.000 0.890 190 L HN 0.737 nan 8.230 nan 0.000 0.431 191 G N -1.098 107.734 108.800 0.052 0.000 2.469 191 G HA2 -0.305 3.680 3.960 0.042 0.000 0.220 191 G HA3 -0.305 3.680 3.960 0.042 0.000 0.220 191 G C 1.592 176.445 174.900 -0.079 0.000 1.136 191 G CA 1.018 46.117 45.100 -0.002 0.000 0.759 191 G HN 0.700 nan 8.290 nan 0.000 0.562 192 A N 0.430 123.205 122.820 -0.075 0.000 1.933 192 A HA 0.005 4.351 4.320 0.042 0.000 0.218 192 A C 2.261 179.828 177.584 -0.028 0.000 1.175 192 A CA 1.878 53.866 52.037 -0.081 0.000 0.628 192 A CB -0.251 18.707 19.000 -0.070 0.000 0.814 192 A HN 0.290 nan 8.150 nan 0.000 0.444 193 E N 0.076 120.272 120.200 -0.006 0.000 2.107 193 E HA -0.077 4.299 4.350 0.042 0.000 0.191 193 E C 2.046 178.665 176.600 0.031 0.000 0.982 193 E CA 0.722 57.132 56.400 0.016 0.000 0.809 193 E CB -0.362 29.353 29.700 0.026 0.000 0.756 193 E HN 0.681 nan 8.360 nan 0.000 0.459 194 L N 0.262 121.512 121.223 0.046 0.000 2.093 194 L HA -0.120 4.245 4.340 0.042 0.000 0.208 194 L C 2.570 179.489 176.870 0.081 0.000 1.085 194 L CA 0.994 55.907 54.840 0.123 0.000 0.755 194 L CB -0.303 41.841 42.059 0.140 0.000 0.904 194 L HN 0.029 nan 8.230 nan 0.000 0.435 195 R N -0.302 120.173 120.500 -0.042 0.000 2.092 195 R HA -0.162 4.203 4.340 0.042 0.000 0.231 195 R C 2.185 178.405 176.300 -0.135 0.000 1.119 195 R CA 1.052 57.084 56.100 -0.114 0.000 0.970 195 R CB -0.416 29.753 30.300 -0.217 0.000 0.864 195 R HN 0.168 nan 8.270 nan 0.000 0.440 196 L N 1.343 122.484 121.223 -0.136 0.000 2.093 196 L HA -0.126 4.240 4.340 0.042 0.000 0.208 196 L C 1.242 178.060 176.870 -0.087 0.000 1.085 196 L CA 1.882 56.573 54.840 -0.249 0.000 0.755 196 L CB -0.377 41.603 42.059 -0.132 0.000 0.904 196 L HN 0.037 nan 8.230 nan 0.000 0.435 197 D N 0.010 120.416 120.400 0.009 0.000 2.117 197 D HA -0.158 4.507 4.640 0.042 0.000 0.197 197 D C 2.182 178.527 176.300 0.075 0.000 0.987 197 D CA 1.599 55.663 54.000 0.107 0.000 0.829 197 D CB -0.160 40.790 40.800 0.250 0.000 0.961 197 D HN 0.493 nan 8.370 nan 0.000 0.460 198 A N 0.239 122.970 122.820 -0.147 0.000 1.930 198 A HA -0.136 4.210 4.320 0.042 0.000 0.217 198 A C 2.051 179.510 177.584 -0.209 0.000 1.175 198 A CA 0.742 52.452 52.037 -0.545 0.000 0.627 198 A CB -0.841 17.586 19.000 -0.955 0.000 0.815 198 A HN 0.216 nan 8.150 nan 0.000 0.443 199 F N 0.992 120.767 119.950 -0.293 0.000 2.069 199 F HA -0.179 4.375 4.527 0.044 0.000 0.298 199 F C 2.420 178.116 175.800 -0.173 0.000 1.113 199 F CA 1.926 59.766 58.000 -0.267 0.000 1.214 199 F CB -0.326 38.371 39.000 -0.504 0.000 0.978 199 F HN 0.109 nan 8.300 nan 0.000 0.474 200 R N -0.242 120.117 120.500 -0.235 0.000 2.073 200 R HA -0.185 4.181 4.340 0.042 0.000 0.234 200 R C 2.351 178.548 176.300 -0.172 0.000 1.134 200 R CA 1.559 57.505 56.100 -0.256 0.000 0.952 200 R CB -0.596 29.650 30.300 -0.090 0.000 0.850 200 R HN 0.185 nan 8.270 nan 0.000 0.433 201 R N 0.845 121.302 120.500 -0.071 0.000 2.070 201 R HA -0.087 4.279 4.340 0.042 0.000 0.233 201 R C 2.061 178.352 176.300 -0.015 0.000 1.137 201 R CA 2.337 58.438 56.100 0.002 0.000 0.945 201 R CB -0.960 29.413 30.300 0.121 0.000 0.845 201 R HN 0.092 nan 8.270 nan 0.000 0.430 202 T N -0.293 114.226 114.554 -0.058 0.000 2.746 202 T HA -0.121 4.255 4.350 0.042 0.000 0.267 202 T C 1.765 176.458 174.700 -0.012 0.000 1.039 202 T CA 1.886 63.980 62.100 -0.010 0.000 1.142 202 T CB -0.553 68.281 68.868 -0.056 0.000 0.866 202 T HN 0.361 nan 8.240 nan 0.000 0.444 203 T N 1.345 115.779 114.554 -0.200 0.000 2.720 203 T HA -0.132 4.243 4.350 0.042 0.000 0.268 203 T C 2.319 176.987 174.700 -0.052 0.000 1.037 203 T CA 1.584 63.548 62.100 -0.227 0.000 1.144 203 T CB -0.481 68.066 68.868 -0.535 0.000 0.864 203 T HN 0.391 nan 8.240 nan 0.000 0.444 204 S N 0.609 116.272 115.700 -0.061 0.000 2.382 204 S HA -0.135 4.361 4.470 0.042 0.000 0.228 204 S C 1.926 176.552 174.600 0.043 0.000 1.027 204 S CA 1.422 59.615 58.200 -0.011 0.000 0.991 204 S CB -0.313 62.874 63.200 -0.021 0.000 0.823 204 S HN 0.598 nan 8.310 nan 0.000 0.469 205 E N -0.700 119.552 120.200 0.087 0.000 2.265 205 E HA -0.090 4.286 4.350 0.042 0.000 0.196 205 E C 0.718 177.343 176.600 0.043 0.000 0.996 205 E CA 0.815 57.262 56.400 0.078 0.000 0.832 205 E CB -0.142 29.630 29.700 0.119 0.000 0.756 205 E HN 0.580 nan 8.360 nan 0.000 0.491 206 F N -0.375 119.555 119.950 -0.034 0.000 2.660 206 F HA 0.257 4.810 4.527 0.043 0.000 0.302 206 F C 1.567 177.353 175.800 -0.024 0.000 1.103 206 F CA 0.429 58.416 58.000 -0.023 0.000 1.340 206 F CB 0.896 39.884 39.000 -0.021 0.000 1.048 206 F HN 0.045 nan 8.300 nan 0.000 0.551 207 G N 0.165 109.018 108.800 0.087 0.000 2.205 207 G HA2 -0.301 3.684 3.960 0.042 0.000 0.261 207 G HA3 -0.301 3.684 3.960 0.042 0.000 0.261 207 G C 0.232 175.156 174.900 0.041 0.000 0.980 207 G CA -0.093 45.033 45.100 0.044 0.000 0.632 207 G HN 0.146 nan 8.290 nan 0.000 0.533 208 L N 1.695 122.949 121.223 0.051 0.000 2.452 208 L HA 0.634 5.000 4.340 0.042 0.000 0.267 208 L C 1.318 178.179 176.870 -0.015 0.000 1.188 208 L CA 1.070 55.918 54.840 0.013 0.000 0.821 208 L CB 1.099 43.150 42.059 -0.013 0.000 1.102 208 L HN 0.532 nan 8.230 nan 0.000 0.470 209 T N -2.995 111.551 114.554 -0.014 0.000 2.773 209 T HA 0.378 4.753 4.350 0.042 0.000 0.278 209 T C 0.771 175.461 174.700 -0.016 0.000 1.011 209 T CA -0.735 61.354 62.100 -0.017 0.000 1.014 209 T CB 1.025 69.891 68.868 -0.003 0.000 1.293 209 T HN 0.436 nan 8.240 nan 0.000 0.554 210 E N 1.465 121.661 120.200 -0.007 0.000 2.058 210 E HA -0.163 4.212 4.350 0.042 0.000 0.194 210 E C 2.055 178.671 176.600 0.026 0.000 0.997 210 E CA 1.651 58.057 56.400 0.010 0.000 0.801 210 E CB -0.489 29.221 29.700 0.015 0.000 0.746 210 E HN 0.795 nan 8.360 nan 0.000 0.450 211 N N 1.067 119.780 118.700 0.022 0.000 2.519 211 N HA -0.169 4.596 4.740 0.042 0.000 0.186 211 N C 0.379 175.909 175.510 0.033 0.000 1.062 211 N CA 1.130 54.196 53.050 0.027 0.000 0.910 211 N CB -0.242 38.257 38.487 0.021 0.000 0.958 211 N HN 0.094 nan 8.380 nan 0.000 0.445 212 D N -0.111 120.309 120.400 0.032 0.000 2.360 212 D HA 0.244 4.909 4.640 0.042 0.000 0.210 212 D C 0.078 176.417 176.300 0.064 0.000 1.047 212 D CA 0.103 54.128 54.000 0.041 0.000 0.854 212 D CB 0.472 41.291 40.800 0.031 0.000 0.936 212 D HN 0.243 nan 8.370 nan 0.000 0.514 213 L N 0.224 121.491 121.223 0.073 0.000 2.331 213 L HA 0.494 4.859 4.340 0.042 0.000 0.275 213 L C -0.163 176.790 176.870 0.138 0.000 1.022 213 L CA -0.659 54.264 54.840 0.138 0.000 0.812 213 L CB 1.948 44.097 42.059 0.150 0.000 1.257 213 L HN -0.284 nan 8.230 nan 0.000 0.435 214 S N 3.421 119.219 115.700 0.164 0.000 2.532 214 S HA 0.534 5.029 4.470 0.042 0.000 0.256 214 S C -0.305 174.377 174.600 0.136 0.000 1.298 214 S CA -0.395 57.874 58.200 0.116 0.000 1.166 214 S CB 0.169 63.415 63.200 0.076 0.000 1.022 214 S HN 0.330 nan 8.310 nan 0.000 0.480 215 I N 2.565 123.224 120.570 0.148 0.000 2.336 215 I HA 0.445 4.641 4.170 0.042 0.000 0.292 215 I C 0.054 176.238 176.117 0.112 0.000 0.991 215 I CA -0.102 61.296 61.300 0.163 0.000 1.227 215 I CB 1.512 39.627 38.000 0.191 0.000 1.366 215 I HN 0.387 nan 8.210 nan 0.000 0.466 216 S N 6.174 121.930 115.700 0.093 0.000 2.546 216 S HA 0.582 5.078 4.470 0.042 0.000 0.274 216 S C -0.468 174.174 174.600 0.070 0.000 1.121 216 S CA -0.755 57.491 58.200 0.077 0.000 0.887 216 S CB 2.011 65.246 63.200 0.058 0.000 1.094 216 S HN 0.353 nan 8.310 nan 0.000 0.474 217 L N 2.061 123.349 121.223 0.108 0.000 2.397 217 L HA 0.536 4.902 4.340 0.042 0.000 0.271 217 L C 1.054 177.933 176.870 0.015 0.000 1.148 217 L CA -0.181 54.712 54.840 0.089 0.000 0.825 217 L CB 0.383 42.552 42.059 0.184 0.000 1.117 217 L HN 0.820 nan 8.230 nan 0.000 0.456 221 G N 0.407 109.217 108.800 0.017 0.000 2.498 221 G HA2 0.020 4.005 3.960 0.042 0.000 0.651 221 G HA3 0.020 4.005 3.960 0.042 0.000 0.651 221 G C -2.827 172.057 174.900 -0.027 0.000 1.284 221 G CA -0.852 44.251 45.100 0.004 0.000 0.950 221 G HN 0.472 nan 8.290 nan 0.000 0.511 222 P HA 0.353 nan 4.420 nan 0.000 0.266 222 P C 0.472 177.714 177.300 -0.097 0.000 1.195 222 P CA -0.383 62.681 63.100 -0.059 0.000 0.768 222 P CB 0.723 32.395 31.700 -0.047 0.000 0.838 223 V N 3.323 123.149 119.914 -0.148 0.000 2.585 223 V HA 0.281 4.426 4.120 0.042 0.000 0.296 223 V C 1.656 177.626 176.094 -0.206 0.000 1.035 223 V CA 1.845 64.022 62.300 -0.206 0.000 1.084 223 V CB -0.231 31.395 31.823 -0.328 0.000 0.953 223 V HN 1.046 nan 8.190 nan 0.000 0.483 224 G N 3.904 112.607 108.800 -0.161 0.000 2.308 224 G HA2 -0.066 3.920 3.960 0.042 0.000 0.221 224 G HA3 -0.066 3.920 3.960 0.042 0.000 0.221 224 G C 0.386 175.238 174.900 -0.080 0.000 1.032 224 G CA -0.039 44.973 45.100 -0.145 0.000 0.623 224 G HN 1.856 nan 8.290 nan 0.000 0.506 225 A N 0.680 123.458 122.820 -0.071 0.000 3.266 225 A HA 0.732 5.078 4.320 0.042 0.000 0.310 225 A C -0.167 177.399 177.584 -0.030 0.000 1.066 225 A CA 0.182 52.195 52.037 -0.040 0.000 0.839 225 A CB 0.512 19.491 19.000 -0.035 0.000 1.192 225 A HN 0.360 nan 8.150 nan 0.000 0.496 226 E N 0.258 120.440 120.200 -0.029 0.000 2.292 226 E HA 0.343 4.718 4.350 0.042 0.000 0.258 226 E C -0.031 176.575 176.600 0.010 0.000 1.115 226 E CA -0.724 55.665 56.400 -0.018 0.000 0.929 226 E CB 0.663 30.336 29.700 -0.045 0.000 1.161 226 E HN 0.482 nan 8.360 nan 0.000 0.453 227 N N 0.967 119.696 118.700 0.048 0.000 2.415 227 N HA 0.075 4.840 4.740 0.042 0.000 0.246 227 N C -1.451 174.123 175.510 0.106 0.000 1.078 227 N CA -0.125 53.001 53.050 0.126 0.000 0.942 227 N CB 0.200 38.805 38.487 0.197 0.000 1.140 227 N HN 0.404 nan 8.380 nan 0.000 0.501 228 N N 2.723 121.460 118.700 0.063 0.000 2.425 228 N HA 0.224 4.990 4.740 0.042 0.000 0.268 228 N C -1.196 174.350 175.510 0.060 0.000 0.991 228 N CA -0.588 52.421 53.050 -0.068 0.000 0.931 228 N CB 0.400 38.858 38.487 -0.047 0.000 1.130 228 N HN 0.552 nan 8.380 nan 0.000 0.493 229 Y N 1.702 122.020 120.300 0.030 0.000 2.685 229 Y HA 0.356 4.933 4.550 0.045 0.000 0.257 229 Y C 0.416 176.349 175.900 0.054 0.000 1.053 229 Y CA -0.743 57.387 58.100 0.050 0.000 1.106 229 Y CB -0.744 37.737 38.460 0.036 0.000 1.193 229 Y HN 0.158 nan 8.280 nan 0.000 0.602 230 V N 0.254 120.153 119.914 -0.025 0.000 2.255 230 V HA -0.317 3.829 4.120 0.042 0.000 0.247 230 V C 2.248 178.391 176.094 0.081 0.000 1.051 230 V CA 2.615 64.905 62.300 -0.016 0.000 1.018 230 V CB -0.650 31.150 31.823 -0.038 0.000 0.641 230 V HN 0.619 nan 8.190 nan 0.000 0.445 231 F N 1.479 121.435 119.950 0.010 0.000 2.091 231 F HA -0.265 4.287 4.527 0.042 0.000 0.299 231 F C 2.272 178.096 175.800 0.040 0.000 1.103 231 F CA 1.785 59.799 58.000 0.023 0.000 1.228 231 F CB -0.543 38.472 39.000 0.026 0.000 0.984 231 F HN 0.077 nan 8.300 nan 0.000 0.477 232 A N 0.022 122.936 122.820 0.155 0.000 1.930 232 A HA 0.003 4.349 4.320 0.042 0.000 0.217 232 A C 2.358 179.935 177.584 -0.011 0.000 1.175 232 A CA 1.605 53.679 52.037 0.062 0.000 0.627 232 A CB -1.470 17.630 19.000 0.167 0.000 0.815 232 A HN 0.509 nan 8.150 nan 0.000 0.443 233 A N -0.253 122.596 122.820 0.050 0.000 1.929 233 A HA 0.266 4.612 4.320 0.042 0.000 0.216 233 A C 2.457 180.011 177.584 -0.050 0.000 1.176 233 A CA 1.737 53.794 52.037 0.035 0.000 0.628 233 A CB -0.858 18.197 19.000 0.093 0.000 0.816 233 A HN 0.953 nan 8.150 nan 0.000 0.444 234 A N -0.935 121.822 122.820 -0.106 0.000 1.930 234 A HA -0.050 4.295 4.320 0.042 0.000 0.217 234 A C 2.290 179.759 177.584 -0.192 0.000 1.175 234 A CA 2.204 54.156 52.037 -0.143 0.000 0.627 234 A CB -1.166 17.741 19.000 -0.154 0.000 0.815 234 A HN 0.405 nan 8.150 nan 0.000 0.443 235 T N -0.196 114.176 114.554 -0.305 0.000 2.708 235 T HA -0.063 4.313 4.350 0.042 0.000 0.266 235 T C 1.188 175.800 174.700 -0.147 0.000 1.037 235 T CA 1.379 63.303 62.100 -0.294 0.000 1.146 235 T CB -0.243 68.376 68.868 -0.415 0.000 0.865 235 T HN 0.624 nan 8.240 nan 0.000 0.435 239 K N 0.746 121.123 120.400 -0.040 0.000 2.400 239 K HA 0.128 4.474 4.320 0.042 0.000 0.194 239 K C 0.370 176.962 176.600 -0.015 0.000 1.033 239 K CA 0.059 56.330 56.287 -0.027 0.000 1.021 239 K CB 0.250 32.731 32.500 -0.030 0.000 0.808 239 K HN 0.281 nan 8.250 nan 0.000 0.505 240 Q N 1.076 120.869 119.800 -0.012 0.000 2.333 240 Q HA -0.106 4.260 4.340 0.042 0.000 0.299 240 Q C 0.074 176.074 176.000 0.001 0.000 1.067 240 Q CA 0.149 55.951 55.803 -0.002 0.000 0.943 240 Q CB 0.624 29.364 28.738 0.004 0.000 1.233 240 Q HN 0.120 nan 8.270 nan 0.000 0.401 241 D N 0.871 121.273 120.400 0.004 0.000 2.123 241 D HA -0.123 4.542 4.640 0.042 0.000 0.196 241 D C -0.171 176.134 176.300 0.009 0.000 0.992 241 D CA 1.322 55.325 54.000 0.006 0.000 0.833 241 D CB 0.179 40.983 40.800 0.006 0.000 0.954 241 D HN 0.393 nan 8.370 nan 0.000 0.455 242 D N 0.913 121.321 120.400 0.013 0.000 2.781 242 D HA 0.079 4.745 4.640 0.042 0.000 0.254 242 D C -0.101 176.212 176.300 0.021 0.000 1.213 242 D CA -0.157 53.854 54.000 0.018 0.000 0.994 242 D CB 0.151 40.964 40.800 0.021 0.000 1.019 242 D HN 0.074 nan 8.370 nan 0.000 0.514 243 R N 1.618 122.128 120.500 0.016 0.000 2.623 243 R HA 0.110 4.475 4.340 0.042 0.000 0.271 243 R C -2.320 173.997 176.300 0.028 0.000 1.043 243 R CA -0.908 55.201 56.100 0.015 0.000 1.083 243 R CB 0.444 30.747 30.300 0.006 0.000 0.974 243 R HN -0.024 nan 8.270 nan 0.000 0.436 244 P HA 0.039 nan 4.420 nan 0.000 0.271 244 P C 0.211 177.541 177.300 0.050 0.000 1.218 244 P CA -0.026 63.102 63.100 0.046 0.000 0.780 244 P CB 0.882 32.605 31.700 0.038 0.000 0.901 245 T N -1.479 113.133 114.554 0.096 0.000 3.057 245 T HA 0.442 4.818 4.350 0.042 0.000 0.254 245 T C 0.538 175.290 174.700 0.087 0.000 1.094 245 T CA 0.072 62.263 62.100 0.151 0.000 1.088 245 T CB 0.044 69.083 68.868 0.284 0.000 0.934 245 T HN 0.476 nan 8.240 nan 0.000 0.497 246 A N 0.786 123.584 122.820 -0.037 0.000 2.486 246 A HA 0.732 5.078 4.320 0.042 0.000 0.300 246 A C -1.059 176.466 177.584 -0.097 0.000 1.048 246 A CA -0.879 51.033 52.037 -0.208 0.000 0.696 246 A CB 1.332 19.983 19.000 -0.583 0.000 1.278 246 A HN 0.200 nan 8.150 nan 0.000 0.405 250 G N 3.075 111.601 108.800 -0.456 0.000 2.505 250 G HA2 -0.073 3.913 3.960 0.042 0.000 0.220 250 G HA3 -0.073 3.913 3.960 0.042 0.000 0.220 250 G C 0.387 175.175 174.900 -0.187 0.000 1.145 250 G CA 1.788 46.666 45.100 -0.371 0.000 0.761 250 G HN 1.182 nan 8.290 nan 0.000 0.571 251 N N -2.325 116.297 118.700 -0.129 0.000 2.934 251 N HA 0.207 4.972 4.740 0.042 0.000 0.253 251 N C -0.241 175.253 175.510 -0.027 0.000 1.466 251 N CA -0.410 52.618 53.050 -0.037 0.000 0.858 251 N CB 0.307 38.734 38.487 -0.100 0.000 1.459 251 N HN -0.194 nan 8.380 nan 0.000 0.532 252 D N -0.192 120.218 120.400 0.017 0.000 2.117 252 D HA -0.126 4.540 4.640 0.042 0.000 0.197 252 D C 0.343 176.649 176.300 0.009 0.000 0.987 252 D CA 1.217 55.225 54.000 0.014 0.000 0.829 252 D CB -0.097 40.744 40.800 0.069 0.000 0.961 252 D HN 0.706 nan 8.370 nan 0.000 0.460 256 I N 1.048 121.572 120.570 -0.075 0.000 2.127 256 I HA -0.355 3.841 4.170 0.042 0.000 0.241 256 I C 2.643 178.803 176.117 0.072 0.000 1.075 256 I CA 2.068 63.331 61.300 -0.061 0.000 1.334 256 I CB -0.296 37.679 38.000 -0.042 0.000 1.040 256 I HN 0.464 nan 8.210 nan 0.000 0.405 257 Q N 0.307 120.163 119.800 0.093 0.000 2.167 257 Q HA -0.129 4.237 4.340 0.042 0.000 0.202 257 Q C 2.324 178.456 176.000 0.221 0.000 0.970 257 Q CA 1.264 57.185 55.803 0.197 0.000 0.855 257 Q CB -0.013 28.835 28.738 0.183 0.000 0.911 257 Q HN 0.589 nan 8.270 nan 0.000 0.438 258 I N -0.616 120.040 120.570 0.143 0.000 2.353 258 I HA -0.248 3.948 4.170 0.042 0.000 0.248 258 I C 1.737 177.953 176.117 0.166 0.000 1.119 258 I CA 0.956 62.318 61.300 0.103 0.000 1.417 258 I CB -0.226 37.816 38.000 0.069 0.000 1.078 258 I HN 0.154 nan 8.210 nan 0.000 0.421 259 Y N 0.918 121.228 120.300 0.017 0.000 2.181 259 Y HA -0.221 4.357 4.550 0.047 0.000 0.288 259 Y C 2.484 178.416 175.900 0.052 0.000 1.146 259 Y CA 1.246 59.358 58.100 0.020 0.000 1.164 259 Y CB -0.275 38.193 38.460 0.014 0.000 0.982 259 Y HN 0.046 nan 8.280 nan 0.000 0.515 260 I N -0.730 120.004 120.570 0.274 0.000 2.315 260 I HA -0.225 3.970 4.170 0.042 0.000 0.248 260 I C 2.538 178.832 176.117 0.295 0.000 1.117 260 I CA 1.351 62.808 61.300 0.262 0.000 1.404 260 I CB -1.900 36.264 38.000 0.274 0.000 1.071 260 I HN 0.128 nan 8.210 nan 0.000 0.419 261 A N 1.156 124.113 122.820 0.229 0.000 1.902 261 A HA 0.031 4.377 4.320 0.042 0.000 0.217 261 A C 1.851 179.397 177.584 -0.064 0.000 1.181 261 A CA 1.293 53.268 52.037 -0.104 0.000 0.623 261 A CB -0.825 17.929 19.000 -0.411 0.000 0.818 261 A HN 0.394 nan 8.150 nan 0.000 0.443 265 L N 0.188 121.423 121.223 0.020 0.000 2.653 265 L HA 0.401 4.766 4.340 0.042 0.000 0.231 265 L C 1.630 178.501 176.870 0.001 0.000 1.153 265 L CA 0.768 55.609 54.840 0.002 0.000 0.933 265 L CB 0.413 42.457 42.059 -0.024 0.000 1.175 265 L HN 0.845 nan 8.230 nan 0.000 0.473 266 G N 0.573 109.377 108.800 0.006 0.000 2.162 266 G HA2 -0.280 3.705 3.960 0.042 0.000 0.260 266 G HA3 -0.280 3.705 3.960 0.042 0.000 0.260 266 G C 0.225 175.120 174.900 -0.008 0.000 0.976 266 G CA -0.072 45.030 45.100 0.002 0.000 0.655 266 G HN 0.252 nan 8.290 nan 0.000 0.533 267 L N 0.273 121.485 121.223 -0.018 0.000 2.371 267 L HA 0.556 4.922 4.340 0.042 0.000 0.272 267 L C 1.151 177.996 176.870 -0.043 0.000 1.124 267 L CA -0.723 54.099 54.840 -0.029 0.000 0.816 267 L CB 0.791 42.826 42.059 -0.039 0.000 1.129 267 L HN 0.118 nan 8.230 nan 0.000 0.448 268 R N 3.108 123.583 120.500 -0.042 0.000 2.540 268 R HA 0.665 5.030 4.340 0.042 0.000 0.287 268 R C -0.912 175.338 176.300 -0.083 0.000 0.980 268 R CA -0.697 55.371 56.100 -0.053 0.000 0.966 268 R CB 1.669 31.951 30.300 -0.029 0.000 1.106 268 R HN 0.484 nan 8.270 nan 0.000 0.480 269 I N 3.427 123.924 120.570 -0.122 0.000 2.406 269 I HA 0.256 4.451 4.170 0.042 0.000 0.290 269 I C -1.560 174.500 176.117 -0.095 0.000 0.999 269 I CA -1.898 59.301 61.300 -0.167 0.000 1.124 269 I CB 2.454 40.225 38.000 -0.382 0.000 1.289 269 I HN 0.476 nan 8.210 nan 0.000 0.441 270 P HA 0.094 nan 4.420 nan 0.000 0.261 270 P C 0.750 178.051 177.300 0.002 0.000 1.268 270 P CA 0.221 63.303 63.100 -0.031 0.000 0.833 270 P CB 0.607 32.310 31.700 0.006 0.000 1.231 271 Q N 0.677 120.476 119.800 -0.002 0.000 2.096 271 Q HA -0.186 4.179 4.340 0.042 0.000 0.208 271 Q C 1.564 177.571 176.000 0.013 0.000 0.993 271 Q CA 2.264 58.074 55.803 0.011 0.000 0.862 271 Q CB -0.453 28.287 28.738 0.004 0.000 0.915 271 Q HN 0.309 nan 8.270 nan 0.000 0.416 272 D N -1.614 118.783 120.400 -0.004 0.000 2.338 272 D HA 0.116 4.782 4.640 0.042 0.000 0.208 272 D C -0.269 176.033 176.300 0.003 0.000 0.997 272 D CA 0.313 54.312 54.000 -0.001 0.000 0.880 272 D CB 0.984 41.776 40.800 -0.014 0.000 0.980 272 D HN 0.039 nan 8.370 nan 0.000 0.509 273 V N 0.323 120.227 119.914 -0.017 0.000 2.924 273 V HA 0.299 4.445 4.120 0.042 0.000 0.300 273 V C -1.339 174.724 176.094 -0.051 0.000 1.227 273 V CA -0.539 61.748 62.300 -0.022 0.000 0.954 273 V CB 2.193 33.986 31.823 -0.051 0.000 1.055 273 V HN -0.107 nan 8.190 nan 0.000 0.429 274 S N 6.823 122.496 115.700 -0.045 0.000 2.554 274 S HA 0.758 5.254 4.470 0.042 0.000 0.278 274 S C -0.456 174.078 174.600 -0.109 0.000 1.242 274 S CA -0.349 57.804 58.200 -0.078 0.000 1.051 274 S CB 1.056 64.186 63.200 -0.117 0.000 0.986 274 S HN 0.592 nan 8.310 nan 0.000 0.502 275 I N 2.498 123.021 120.570 -0.078 0.000 2.582 275 I HA 0.576 4.771 4.170 0.042 0.000 0.292 275 I C -0.686 175.440 176.117 0.014 0.000 1.066 275 I CA -1.003 60.277 61.300 -0.033 0.000 1.053 275 I CB 2.036 40.039 38.000 0.005 0.000 1.241 275 I HN 0.433 nan 8.210 nan 0.000 0.421 276 V N 1.449 121.358 119.914 -0.008 0.000 3.007 276 V HA 1.012 5.157 4.120 0.042 0.000 0.311 276 V C -0.240 175.838 176.094 -0.026 0.000 1.120 276 V CA -0.292 61.993 62.300 -0.025 0.000 0.980 276 V CB 1.408 33.198 31.823 -0.054 0.000 1.033 276 V HN 0.837 nan 8.190 nan 0.000 0.429 277 G N 1.030 109.809 108.800 -0.036 0.000 3.211 277 G HA2 0.829 4.815 3.960 0.042 0.000 0.167 277 G HA3 0.829 4.815 3.960 0.042 0.000 0.167 277 G C -1.699 173.231 174.900 0.051 0.000 1.212 277 G CA -0.696 44.397 45.100 -0.011 0.000 0.928 277 G HN 1.057 nan 8.290 nan 0.000 0.607 278 F N -0.856 119.037 119.950 -0.095 0.000 2.654 278 F HA 0.466 5.015 4.527 0.037 0.000 0.314 278 F C -0.503 175.243 175.800 -0.090 0.000 1.116 278 F CA -0.484 57.462 58.000 -0.090 0.000 1.017 278 F CB 2.056 41.005 39.000 -0.084 0.000 1.285 278 F HN 0.557 nan 8.300 nan 0.000 0.448 279 D N 1.522 121.939 120.400 0.028 0.000 1.693 279 D HA -0.127 4.539 4.640 0.042 0.000 0.249 279 D C -0.149 176.126 176.300 -0.041 0.000 0.851 279 D CA 1.442 55.467 54.000 0.041 0.000 1.265 279 D CB -0.912 39.939 40.800 0.084 0.000 1.446 279 D HN 0.735 nan 8.370 nan 0.000 0.757 280 D N -0.386 119.996 120.400 -0.031 0.000 2.718 280 D HA -0.226 4.439 4.640 0.042 0.000 0.242 280 D C -0.848 175.514 176.300 0.103 0.000 1.123 280 D CA 0.382 54.371 54.000 -0.018 0.000 0.690 280 D CB -1.445 39.310 40.800 -0.075 0.000 1.059 280 D HN 0.238 nan 8.370 nan 0.000 0.429 281 F N 1.672 121.596 119.950 -0.043 0.000 2.468 281 F HA 0.338 4.876 4.527 0.018 0.000 0.356 281 F C 1.498 177.282 175.800 -0.027 0.000 1.167 281 F CA -0.634 57.359 58.000 -0.011 0.000 1.135 281 F CB 0.016 39.007 39.000 -0.016 0.000 1.197 281 F HN 0.075 nan 8.300 nan 0.000 0.569 282 R N 1.851 122.307 120.500 -0.074 0.000 2.159 282 R HA -0.245 4.120 4.340 0.042 0.000 0.252 282 R C 1.901 177.973 176.300 -0.380 0.000 1.144 282 R CA 2.472 58.456 56.100 -0.193 0.000 0.961 282 R CB -0.960 29.276 30.300 -0.106 0.000 0.877 282 R HN 0.613 nan 8.270 nan 0.000 0.444 283 T N 0.345 114.457 114.554 -0.736 0.000 2.737 283 T HA -0.139 4.236 4.350 0.042 0.000 0.269 283 T C 1.918 176.325 174.700 -0.488 0.000 1.040 283 T CA 1.661 63.356 62.100 -0.675 0.000 1.142 283 T CB -0.141 68.135 68.868 -0.986 0.000 0.861 283 T HN 0.061 nan 8.240 nan 0.000 0.456 284 V N 1.115 120.719 119.914 -0.517 0.000 2.436 284 V HA 0.001 4.147 4.120 0.042 0.000 0.240 284 V C 1.906 177.873 176.094 -0.212 0.000 1.040 284 V CA 1.209 63.349 62.300 -0.266 0.000 1.052 284 V CB -0.928 30.819 31.823 -0.126 0.000 0.707 284 V HN 0.642 nan 8.190 nan 0.000 0.469 288 L N 1.905 123.027 121.223 -0.170 0.000 2.514 288 L HA 0.198 4.564 4.340 0.042 0.000 0.280 288 L C -0.309 176.539 176.870 -0.037 0.000 1.223 288 L CA 0.354 55.068 54.840 -0.210 0.000 0.864 288 L CB 0.171 41.885 42.059 -0.576 0.000 1.118 288 L HN 0.239 nan 8.230 nan 0.000 0.494 289 K N 3.620 124.086 120.400 0.109 0.000 2.471 289 K HA 0.455 4.800 4.320 0.042 0.000 0.252 289 K C -2.317 174.438 176.600 0.259 0.000 0.938 289 K CA -1.668 54.705 56.287 0.144 0.000 0.796 289 K CB 1.840 34.385 32.500 0.075 0.000 1.161 289 K HN 0.321 nan 8.250 nan 0.000 0.425 290 P HA 0.075 nan 4.420 nan 0.000 0.270 290 P C -0.401 176.990 177.300 0.152 0.000 1.223 290 P CA -0.213 62.965 63.100 0.130 0.000 0.785 290 P CB 0.793 32.541 31.700 0.079 0.000 0.923 291 E N 0.328 120.568 120.200 0.068 0.000 2.452 291 E HA -0.007 4.369 4.350 0.042 0.000 0.261 291 E C -0.058 176.568 176.600 0.043 0.000 0.987 291 E CA -0.288 56.127 56.400 0.025 0.000 0.926 291 E CB 0.191 29.889 29.700 -0.004 0.000 0.934 291 E HN 0.286 nan 8.360 nan 0.000 0.452 292 L N 3.595 124.820 121.223 0.004 0.000 2.361 292 L HA 0.067 4.433 4.340 0.042 0.000 0.278 292 L C -0.135 176.708 176.870 -0.044 0.000 1.113 292 L CA 0.444 55.290 54.840 0.010 0.000 0.849 292 L CB 0.908 42.930 42.059 -0.063 0.000 1.155 292 L HN 0.342 nan 8.230 nan 0.000 0.452 293 T N 4.397 118.919 114.554 -0.052 0.000 2.814 293 T HA 0.405 4.781 4.350 0.042 0.000 0.297 293 T C 0.128 174.725 174.700 -0.172 0.000 0.956 293 T CA 0.148 62.160 62.100 -0.147 0.000 1.123 293 T CB 0.526 69.272 68.868 -0.203 0.000 0.902 293 T HN 0.847 nan 8.240 nan 0.000 0.528 294 T N 0.932 115.357 114.554 -0.216 0.000 2.647 294 T HA 0.690 5.066 4.350 0.042 0.000 0.295 294 T C -1.793 172.706 174.700 -0.335 0.000 1.126 294 T CA -0.522 61.436 62.100 -0.236 0.000 1.040 294 T CB 1.146 69.909 68.868 -0.176 0.000 1.472 294 T HN 0.646 nan 8.240 nan 0.000 0.500 295 A N 1.049 123.567 122.820 -0.503 0.000 2.304 295 A HA 0.818 5.163 4.320 0.042 0.000 0.314 295 A C -0.010 177.187 177.584 -0.645 0.000 1.187 295 A CA -0.331 51.307 52.037 -0.665 0.000 0.810 295 A CB 0.624 18.965 19.000 -1.098 0.000 1.183 295 A HN 1.187 nan 8.150 nan 0.000 0.487 296 A N 3.237 125.827 122.820 -0.383 0.000 2.354 296 A HA 0.562 4.908 4.320 0.042 0.000 0.281 296 A C -0.007 177.431 177.584 -0.244 0.000 1.174 296 A CA -0.254 51.627 52.037 -0.260 0.000 0.828 296 A CB -0.161 18.746 19.000 -0.155 0.000 1.099 296 A HN 0.862 nan 8.150 nan 0.000 0.516 297 L N 5.210 126.282 121.223 -0.252 0.000 2.410 297 L HA 0.231 4.596 4.340 0.042 0.000 0.273 297 L C -1.294 175.406 176.870 -0.284 0.000 1.144 297 L CA -1.377 53.264 54.840 -0.330 0.000 0.863 297 L CB 1.202 42.857 42.059 -0.674 0.000 1.140 297 L HN 0.589 nan 8.230 nan 0.000 0.463 298 P HA -0.041 nan 4.420 nan 0.000 0.237 298 P C 0.327 177.687 177.300 0.100 0.000 1.723 298 P CA -0.065 63.031 63.100 -0.007 0.000 0.882 298 P CB -0.013 31.694 31.700 0.012 0.000 1.810 299 Y N -0.292 120.073 120.300 0.107 0.000 2.128 299 Y HA -0.242 4.348 4.550 0.067 0.000 0.284 299 Y C 2.512 178.478 175.900 0.110 0.000 1.154 299 Y CA 1.089 59.251 58.100 0.103 0.000 1.149 299 Y CB -1.659 36.867 38.460 0.112 0.000 0.976 299 Y HN 0.105 nan 8.280 nan 0.000 0.505 300 Y N 1.271 121.699 120.300 0.213 0.000 2.097 300 Y HA -0.274 4.296 4.550 0.032 0.000 0.282 300 Y C 2.105 178.069 175.900 0.107 0.000 1.152 300 Y CA 2.140 60.323 58.100 0.137 0.000 1.136 300 Y CB -0.463 38.061 38.460 0.107 0.000 0.975 300 Y HN 0.107 nan 8.280 nan 0.000 0.498 301 D N 0.138 120.632 120.400 0.157 0.000 2.178 301 D HA -0.171 4.494 4.640 0.042 0.000 0.202 301 D C 2.349 178.637 176.300 -0.019 0.000 0.974 301 D CA 1.265 55.291 54.000 0.043 0.000 0.841 301 D CB -0.346 40.522 40.800 0.112 0.000 0.953 301 D HN 0.424 nan 8.370 nan 0.000 0.478 302 L N 0.710 121.958 121.223 0.041 0.000 2.042 302 L HA -0.117 4.249 4.340 0.042 0.000 0.210 302 L C 2.562 179.420 176.870 -0.020 0.000 1.076 302 L CA 1.468 56.334 54.840 0.043 0.000 0.749 302 L CB -0.568 41.574 42.059 0.138 0.000 0.893 302 L HN 0.094 nan 8.230 nan 0.000 0.432 303 G N -0.695 108.068 108.800 -0.062 0.000 2.394 303 G HA2 -0.247 3.739 3.960 0.042 0.000 0.215 303 G HA3 -0.247 3.739 3.960 0.042 0.000 0.215 303 G C 1.722 176.511 174.900 -0.184 0.000 1.165 303 G CA 0.482 45.513 45.100 -0.116 0.000 0.784 303 G HN 0.246 nan 8.290 nan 0.000 0.535 304 R N 0.124 120.473 120.500 -0.252 0.000 2.092 304 R HA -0.034 4.331 4.340 0.042 0.000 0.231 304 R C 2.318 178.455 176.300 -0.272 0.000 1.119 304 R CA 1.307 57.271 56.100 -0.227 0.000 0.970 304 R CB -0.160 30.013 30.300 -0.211 0.000 0.864 304 R HN 0.206 nan 8.270 nan 0.000 0.440 305 E N -0.332 119.761 120.200 -0.179 0.000 2.046 305 E HA -0.085 4.290 4.350 0.042 0.000 0.190 305 E C 1.869 178.382 176.600 -0.144 0.000 0.982 305 E CA 1.343 57.650 56.400 -0.154 0.000 0.800 305 E CB -0.354 29.286 29.700 -0.100 0.000 0.756 305 E HN 0.560 nan 8.360 nan 0.000 0.449 306 G N 1.210 109.950 108.800 -0.100 0.000 2.446 306 G HA2 -0.255 3.730 3.960 0.042 0.000 0.217 306 G HA3 -0.255 3.730 3.960 0.042 0.000 0.217 306 G C 1.742 176.497 174.900 -0.242 0.000 1.168 306 G CA 1.522 46.594 45.100 -0.046 0.000 0.771 306 G HN 0.388 nan 8.290 nan 0.000 0.551 307 A N 0.828 123.400 122.820 -0.413 0.000 1.883 307 A HA -0.080 4.266 4.320 0.042 0.000 0.217 307 A C 2.231 179.178 177.584 -1.062 0.000 1.186 307 A CA 2.273 53.904 52.037 -0.676 0.000 0.624 307 A CB -0.503 18.156 19.000 -0.568 0.000 0.822 307 A HN 0.427 nan 8.150 nan 0.000 0.444 308 K N -1.951 117.724 120.400 -1.208 0.000 2.057 308 K HA -0.218 4.127 4.320 0.042 0.000 0.207 308 K C 1.890 178.356 176.600 -0.222 0.000 1.049 308 K CA 1.649 57.434 56.287 -0.836 0.000 0.931 308 K CB -0.319 31.913 32.500 -0.448 0.000 0.714 308 K HN 0.612 nan 8.250 nan 0.000 0.440 309 W N 1.729 122.810 121.300 -0.364 0.000 2.355 309 W HA -0.189 4.495 4.660 0.039 0.000 0.309 309 W C 1.753 178.129 176.519 -0.238 0.000 1.206 309 W CA 0.982 58.189 57.345 -0.231 0.000 1.284 309 W CB -0.842 28.490 29.460 -0.214 0.000 1.145 309 W HN 0.195 nan 8.180 nan 0.000 0.502 310 L N 1.846 122.914 121.223 -0.257 0.000 2.046 310 L HA -0.214 4.151 4.340 0.042 0.000 0.208 310 L C 2.062 178.759 176.870 -0.288 0.000 1.077 310 L CA 2.689 57.265 54.840 -0.440 0.000 0.747 310 L CB -1.563 40.090 42.059 -0.677 0.000 0.896 310 L HN 0.031 nan 8.230 nan 0.000 0.432 311 N N -0.337 118.266 118.700 -0.162 0.000 2.272 311 N HA -0.213 4.552 4.740 0.042 0.000 0.185 311 N C 1.473 177.076 175.510 0.154 0.000 1.014 311 N CA 1.648 54.823 53.050 0.207 0.000 0.870 311 N CB -0.184 38.573 38.487 0.449 0.000 0.975 311 N HN 0.489 nan 8.380 nan 0.000 0.433 312 D N -0.040 120.414 120.400 0.091 0.000 2.137 312 D HA -0.092 4.574 4.640 0.042 0.000 0.202 312 D C 1.967 178.296 176.300 0.049 0.000 0.970 312 D CA 0.326 54.391 54.000 0.109 0.000 0.837 312 D CB -0.227 40.676 40.800 0.172 0.000 0.981 312 D HN 0.300 nan 8.370 nan 0.000 0.475 313 L N 1.100 122.294 121.223 -0.048 0.000 2.127 313 L HA -0.173 4.193 4.340 0.042 0.000 0.211 313 L C 2.161 179.014 176.870 -0.028 0.000 1.089 313 L CA 0.715 55.500 54.840 -0.092 0.000 0.757 313 L CB -0.044 41.870 42.059 -0.241 0.000 0.899 313 L HN -0.036 nan 8.230 nan 0.000 0.434 314 I N 0.384 120.958 120.570 0.007 0.000 2.127 314 I HA -0.263 3.933 4.170 0.042 0.000 0.241 314 I C 2.759 178.921 176.117 0.074 0.000 1.075 314 I CA 1.724 63.067 61.300 0.072 0.000 1.334 314 I CB -1.787 36.320 38.000 0.179 0.000 1.040 314 I HN 0.264 nan 8.210 nan 0.000 0.405 315 A N 0.034 122.906 122.820 0.086 0.000 2.172 315 A HA 0.219 4.565 4.320 0.042 0.000 0.216 315 A C 1.512 179.132 177.584 0.060 0.000 1.154 315 A CA 0.969 53.053 52.037 0.078 0.000 0.701 315 A CB -0.882 18.173 19.000 0.092 0.000 0.789 315 A HN 0.729 nan 8.150 nan 0.000 0.465 316 G N -0.867 107.963 108.800 0.050 0.000 2.828 316 G HA2 -0.088 3.898 3.960 0.042 0.000 0.262 316 G HA3 -0.088 3.898 3.960 0.042 0.000 0.262 316 G C -0.135 174.798 174.900 0.056 0.000 1.033 316 G CA 0.359 45.485 45.100 0.043 0.000 1.248 316 G HN 0.544 nan 8.290 nan 0.000 0.551 317 E N -0.054 120.187 120.200 0.069 0.000 3.769 317 E HA 0.204 4.580 4.350 0.042 0.000 0.265 317 E C 0.144 176.822 176.600 0.130 0.000 1.260 317 E CA -0.527 55.928 56.400 0.092 0.000 1.835 317 E CB 0.205 29.966 29.700 0.102 0.000 1.819 317 E HN 0.354 nan 8.360 nan 0.000 0.824 318 K N 1.040 121.547 120.400 0.178 0.000 7.548 318 K HA -0.136 4.210 4.320 0.042 0.000 0.614 318 K C -0.346 176.471 176.600 0.362 0.000 2.594 318 K CA 1.063 57.534 56.287 0.306 0.000 1.990 318 K CB -0.760 31.877 32.500 0.229 0.000 2.036 318 K HN 0.523 nan 8.250 nan 0.000 0.281 319 I N 1.045 121.921 120.570 0.509 0.000 2.557 319 I HA 0.576 4.771 4.170 0.042 0.000 0.277 319 I C -0.289 176.087 176.117 0.431 0.000 1.106 319 I CA -0.823 60.669 61.300 0.319 0.000 1.180 319 I CB 0.259 38.332 38.000 0.121 0.000 1.392 319 I HN 0.620 nan 8.210 nan 0.000 0.506 320 Y N 3.827 124.237 120.300 0.184 0.000 2.841 320 Y HA 0.545 5.122 4.550 0.045 0.000 0.373 320 Y C -2.866 173.095 175.900 0.101 0.000 1.170 320 Y CA -1.703 56.493 58.100 0.160 0.000 1.196 320 Y CB -0.016 38.618 38.460 0.289 0.000 1.433 320 Y HN 0.304 nan 8.280 nan 0.000 0.479 321 P HA 0.198 nan 4.420 nan 0.000 0.268 321 P C 0.044 177.415 177.300 0.118 0.000 1.122 321 P CA 2.806 65.778 63.100 -0.215 0.000 0.747 321 P CB -0.224 31.398 31.700 -0.130 0.000 0.711 322 G N 1.619 110.527 108.800 0.180 0.000 3.399 322 G HA2 0.134 4.119 3.960 0.042 0.000 0.685 322 G HA3 0.134 4.119 3.960 0.042 0.000 0.685 322 G C 0.067 175.145 174.900 0.297 0.000 0.952 322 G CA -0.285 44.934 45.100 0.197 0.000 0.793 322 G HN 0.868 nan 8.290 nan 0.000 0.492 323 S N 2.420 118.256 115.700 0.227 0.000 2.600 323 S HA 0.747 5.243 4.470 0.042 0.000 0.265 323 S C 0.553 175.221 174.600 0.114 0.000 1.325 323 S CA -0.384 57.937 58.200 0.201 0.000 1.002 323 S CB 1.413 64.701 63.200 0.146 0.000 0.921 323 S HN 0.871 nan 8.310 nan 0.000 0.554 324 R N 0.202 120.747 120.500 0.075 0.000 2.460 324 R HA 0.670 5.035 4.340 0.042 0.000 0.303 324 R C -1.449 174.858 176.300 0.011 0.000 0.968 324 R CA -0.835 55.247 56.100 -0.029 0.000 0.889 324 R CB 1.699 31.870 30.300 -0.215 0.000 1.123 324 R HN 0.475 nan 8.270 nan 0.000 0.455 325 V N 3.552 123.469 119.914 0.005 0.000 2.443 325 V HA 0.251 4.396 4.120 0.042 0.000 0.293 325 V C -0.199 175.905 176.094 0.016 0.000 1.021 325 V CA -0.887 61.431 62.300 0.030 0.000 0.848 325 V CB 1.880 33.730 31.823 0.046 0.000 0.998 325 V HN 0.477 nan 8.190 nan 0.000 0.424 326 V N 4.338 124.265 119.914 0.022 0.000 2.465 326 V HA 0.385 4.531 4.120 0.042 0.000 0.279 326 V C 0.784 176.894 176.094 0.027 0.000 1.045 326 V CA -0.331 61.977 62.300 0.013 0.000 0.938 326 V CB 1.827 33.657 31.823 0.010 0.000 0.986 326 V HN 1.039 nan 8.190 nan 0.000 0.467 327 S N 3.697 119.410 115.700 0.020 0.000 2.584 327 S HA 0.222 4.717 4.470 0.042 0.000 0.270 327 S C -0.140 174.461 174.600 0.002 0.000 1.346 327 S CA -0.644 57.570 58.200 0.024 0.000 1.018 327 S CB 0.568 63.779 63.200 0.018 0.000 0.899 327 S HN 0.707 nan 8.310 nan 0.000 0.542 328 C N 2.799 122.094 119.300 -0.008 0.000 2.255 328 C HA 0.518 5.003 4.460 0.042 0.000 0.326 328 C C 0.676 175.603 174.990 -0.105 0.000 1.258 328 C CA -0.767 58.206 59.018 -0.075 0.000 1.676 328 C CB -0.472 27.207 27.740 -0.102 0.000 2.314 328 C HN 0.979 nan 8.230 nan 0.000 0.509 329 K N 2.484 122.820 120.400 -0.106 0.000 2.326 329 K HA 0.327 4.672 4.320 0.042 0.000 0.275 329 K C -0.335 176.171 176.600 -0.155 0.000 1.018 329 K CA -0.427 55.800 56.287 -0.101 0.000 0.962 329 K CB 0.453 32.908 32.500 -0.074 0.000 0.953 329 K HN 0.660 nan 8.250 nan 0.000 0.475 330 L N 5.220 126.360 121.223 -0.138 0.000 2.319 330 L HA 0.195 4.560 4.340 0.042 0.000 0.280 330 L C -1.180 175.581 176.870 -0.181 0.000 1.099 330 L CA -0.107 54.620 54.840 -0.188 0.000 0.828 330 L CB 1.180 43.148 42.059 -0.153 0.000 1.150 330 L HN 0.358 nan 8.230 nan 0.000 0.442 331 V N 5.456 125.238 119.914 -0.220 0.000 2.293 331 V HA 0.293 4.439 4.120 0.042 0.000 0.275 331 V C -0.185 175.784 176.094 -0.209 0.000 1.021 331 V CA -0.692 61.502 62.300 -0.176 0.000 0.815 331 V CB 0.936 32.668 31.823 -0.153 0.000 1.025 331 V HN 0.724 nan 8.190 nan 0.000 0.448 332 E N 5.482 125.578 120.200 -0.173 0.000 2.180 332 E HA 0.407 4.783 4.350 0.042 0.000 0.283 332 E C -0.016 176.534 176.600 -0.084 0.000 1.061 332 E CA -0.219 56.081 56.400 -0.165 0.000 0.861 332 E CB 1.526 31.187 29.700 -0.065 0.000 1.056 332 E HN 0.562 nan 8.360 nan 0.000 0.407 333 R N 1.256 121.709 120.500 -0.079 0.000 2.769 333 R HA 0.372 4.738 4.340 0.042 0.000 0.117 333 R C 0.555 176.857 176.300 0.004 0.000 1.152 333 R CA -0.611 55.469 56.100 -0.033 0.000 0.887 333 R CB 0.328 30.605 30.300 -0.038 0.000 1.099 333 R HN 0.232 nan 8.270 nan 0.000 0.398 334 S N 0.278 115.989 115.700 0.019 0.000 2.749 334 S HA 0.014 4.509 4.470 0.042 0.000 0.246 334 S C 0.839 175.465 174.600 0.044 0.000 1.023 334 S CA -0.209 58.013 58.200 0.037 0.000 1.012 334 S CB 0.754 63.975 63.200 0.035 0.000 0.942 334 S HN 0.557 nan 8.310 nan 0.000 0.531 335 S N 0.960 116.689 115.700 0.049 0.000 2.593 335 S HA 0.537 5.032 4.470 0.042 0.000 0.217 335 S C 0.563 175.177 174.600 0.023 0.000 0.966 335 S CA -0.142 58.086 58.200 0.047 0.000 0.914 335 S CB 0.140 63.411 63.200 0.119 0.000 0.776 335 S HN 0.451 nan 8.310 nan 0.000 0.523 336 A N 0.510 123.363 122.820 0.055 0.000 2.386 336 A HA 0.923 5.269 4.320 0.042 0.000 0.311 336 A C -0.190 177.434 177.584 0.067 0.000 1.068 336 A CA -0.420 51.662 52.037 0.076 0.000 0.743 336 A CB 1.547 20.654 19.000 0.177 0.000 1.258 336 A HN 0.725 nan 8.150 nan 0.000 0.429 337 A N 0.919 123.786 122.820 0.079 0.000 2.389 337 A HA 0.897 5.242 4.320 0.042 0.000 0.293 337 A C -0.800 176.796 177.584 0.020 0.000 1.186 337 A CA -0.612 51.457 52.037 0.053 0.000 0.828 337 A CB 0.407 19.470 19.000 0.105 0.000 1.369 337 A HN 0.723 nan 8.150 nan 0.000 0.446 338 F N -0.196 119.752 119.950 -0.004 0.000 2.410 338 F HA 0.502 5.056 4.527 0.044 0.000 0.334 338 F C 1.244 176.873 175.800 -0.284 0.000 1.134 338 F CA 1.394 59.315 58.000 -0.131 0.000 1.227 338 F CB 1.238 40.174 39.000 -0.107 0.000 1.194 338 F HN 0.695 nan 8.300 nan 0.000 0.571 339 G N 0.000 108.579 108.800 -0.369 0.000 5.446 339 G HA2 0.000 3.985 3.960 0.042 0.000 0.244 339 G HA3 0.000 3.985 3.960 0.042 0.000 0.244 339 G CA 0.000 44.816 45.100 -0.473 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925