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 1xoq_1_A DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIP 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.699 174.700 -0.002 0.000 1.109 86 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 86 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 87 E N 0.020 120.219 120.200 -0.002 0.000 2.150 87 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 87 E C 1.822 178.420 176.600 -0.003 0.000 0.985 87 E CA 1.365 57.764 56.400 -0.003 0.000 0.814 87 E CB -0.031 29.667 29.700 -0.003 0.000 0.752 87 E HN 0.652 nan 8.360 nan 0.000 0.466 88 Q N 0.366 120.164 119.800 -0.003 0.000 2.084 88 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 88 Q C 1.741 177.739 176.000 -0.004 0.000 0.978 88 Q CA 1.686 57.487 55.803 -0.003 0.000 0.844 88 Q CB 0.104 28.839 28.738 -0.004 0.000 0.898 88 Q HN 0.343 nan 8.270 nan 0.000 0.426 89 E N 0.091 120.289 120.200 -0.003 0.000 2.150 89 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 89 E C 1.568 178.165 176.600 -0.004 0.000 0.985 89 E CA 1.045 57.444 56.400 -0.002 0.000 0.814 89 E CB 0.104 29.804 29.700 -0.000 0.000 0.752 89 E HN 0.370 nan 8.360 nan 0.000 0.466 90 D N 0.089 120.487 120.400 -0.004 0.000 2.097 90 D HA -0.106 4.534 4.640 -0.001 0.000 0.197 90 D C 1.986 178.281 176.300 -0.007 0.000 0.984 90 D CA 0.706 54.703 54.000 -0.005 0.000 0.826 90 D CB -0.045 40.752 40.800 -0.004 0.000 0.973 90 D HN -0.027 nan 8.370 nan 0.000 0.460 91 V N 0.961 120.872 119.914 -0.005 0.000 2.427 91 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 91 V C 2.391 178.479 176.094 -0.009 0.000 1.051 91 V CA 0.937 63.234 62.300 -0.005 0.000 1.048 91 V CB -0.367 31.456 31.823 0.000 0.000 0.666 91 V HN 0.162 nan 8.190 nan 0.000 0.456 92 L N 1.170 122.388 121.223 -0.009 0.000 2.017 92 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 92 L C 2.446 179.304 176.870 -0.021 0.000 1.073 92 L CA 2.416 57.248 54.840 -0.013 0.000 0.745 92 L CB -0.957 41.096 42.059 -0.011 0.000 0.894 92 L HN 0.196 nan 8.230 nan 0.000 0.432 93 A N -0.501 122.308 122.820 -0.018 0.000 1.933 93 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 93 A C 2.339 179.905 177.584 -0.030 0.000 1.175 93 A CA 1.918 53.941 52.037 -0.023 0.000 0.628 93 A CB -0.620 18.370 19.000 -0.017 0.000 0.814 93 A HN 0.472 nan 8.150 nan 0.000 0.444 94 K N 0.203 120.586 120.400 -0.027 0.000 2.057 94 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 94 K C 1.780 178.347 176.600 -0.056 0.000 1.050 94 K CA 1.690 57.957 56.287 -0.034 0.000 0.935 94 K CB -0.179 32.306 32.500 -0.025 0.000 0.715 94 K HN 0.419 nan 8.250 nan 0.000 0.439 95 E N 0.426 120.590 120.200 -0.059 0.000 2.106 95 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 95 E C 1.965 178.507 176.600 -0.096 0.000 0.984 95 E CA 0.969 57.311 56.400 -0.096 0.000 0.806 95 E CB -0.135 29.529 29.700 -0.060 0.000 0.750 95 E HN 0.360 nan 8.360 nan 0.000 0.458 96 L N 0.947 122.131 121.223 -0.066 0.000 2.456 96 L HA -0.107 4.233 4.340 -0.001 0.000 0.224 96 L C 1.996 178.832 176.870 -0.058 0.000 1.148 96 L CA 0.613 55.416 54.840 -0.063 0.000 0.825 96 L CB -0.232 41.794 42.059 -0.055 0.000 0.937 96 L HN 0.065 nan 8.230 nan 0.000 0.450 97 E N -0.124 120.043 120.200 -0.054 0.000 2.338 97 E HA -0.170 4.180 4.350 -0.001 0.000 0.197 97 E C 0.518 177.097 176.600 -0.035 0.000 1.007 97 E CA 0.587 56.963 56.400 -0.039 0.000 0.849 97 E CB 0.054 29.733 29.700 -0.035 0.000 0.774 97 E HN 0.444 nan 8.360 nan 0.000 0.506 98 D N 0.248 120.612 120.400 -0.059 0.000 2.336 98 D HA -0.021 4.618 4.640 -0.001 0.000 0.228 98 D C 1.360 177.651 176.300 -0.015 0.000 1.120 98 D CA 0.038 54.009 54.000 -0.049 0.000 0.839 98 D CB 0.602 41.331 40.800 -0.117 0.000 0.932 98 D HN -0.026 nan 8.370 nan 0.000 0.509 99 V N 0.991 120.896 119.914 -0.014 0.000 2.720 99 V HA -0.195 3.925 4.120 -0.001 0.000 0.256 99 V C 1.073 177.229 176.094 0.103 0.000 1.082 99 V CA 1.466 63.759 62.300 -0.012 0.000 1.101 99 V CB -0.157 31.615 31.823 -0.084 0.000 0.693 99 V HN 0.173 nan 8.190 nan 0.000 0.479 100 N N 0.112 118.904 118.700 0.152 0.000 2.336 100 N HA 0.112 4.851 4.740 -0.001 0.000 0.189 100 N C 0.187 175.806 175.510 0.181 0.000 1.113 100 N CA 0.269 53.462 53.050 0.238 0.000 0.858 100 N CB 0.207 38.807 38.487 0.188 0.000 0.970 100 N HN 0.536 nan 8.380 nan 0.000 0.471 101 K N -0.141 120.347 120.400 0.147 0.000 2.182 101 K HA 0.180 4.500 4.320 -0.001 0.000 0.262 101 K C -0.539 176.186 176.600 0.209 0.000 0.957 101 K CA -0.699 55.684 56.287 0.159 0.000 0.842 101 K CB 1.852 34.408 32.500 0.093 0.000 1.099 101 K HN 0.072 nan 8.250 nan 0.000 0.438 102 W N 2.213 123.529 121.300 0.027 0.000 2.303 102 W HA 0.109 4.768 4.660 -0.001 0.000 0.318 102 W C 0.492 177.027 176.519 0.027 0.000 1.362 102 W CA 1.296 58.651 57.345 0.016 0.000 1.234 102 W CB 0.759 30.211 29.460 -0.013 0.000 1.248 102 W HN 0.971 nan 8.180 nan 0.000 0.546 103 G N 4.272 112.978 108.800 -0.155 0.000 2.134 103 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.209 103 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.209 103 G C -0.427 174.511 174.900 0.064 0.000 0.993 103 G CA -0.216 44.865 45.100 -0.031 0.000 0.669 103 G HN 0.605 nan 8.290 nan 0.000 0.519 104 L N 1.470 122.692 121.223 -0.001 0.000 2.543 104 L HA 0.279 4.618 4.340 -0.001 0.000 0.285 104 L C 1.055 177.992 176.870 0.112 0.000 1.236 104 L CA 0.332 55.174 54.840 0.004 0.000 0.871 104 L CB -0.021 42.009 42.059 -0.048 0.000 1.121 104 L HN 0.373 nan 8.230 nan 0.000 0.501 105 H N 4.628 123.676 119.070 -0.037 0.000 3.220 105 H HA 0.023 4.578 4.556 -0.001 0.000 0.225 105 H C 1.215 176.506 175.328 -0.062 0.000 1.869 105 H CA -0.168 55.866 56.048 -0.024 0.000 1.428 105 H CB 0.341 30.096 29.762 -0.011 0.000 1.792 105 H HN 0.672 nan 8.280 nan 0.000 0.595 106 V N 1.762 121.659 119.914 -0.028 0.000 2.490 106 V HA -0.279 3.840 4.120 -0.001 0.000 0.250 106 V C 1.477 177.409 176.094 -0.271 0.000 1.061 106 V CA 1.724 63.909 62.300 -0.191 0.000 1.064 106 V CB -0.488 31.169 31.823 -0.276 0.000 0.670 106 V HN 0.505 nan 8.190 nan 0.000 0.461 107 F N 0.382 120.270 119.950 -0.104 0.000 2.146 107 F HA -0.026 4.500 4.527 -0.001 0.000 0.298 107 F C 2.547 178.290 175.800 -0.095 0.000 1.096 107 F CA 1.882 59.789 58.000 -0.155 0.000 1.275 107 F CB -0.707 38.144 39.000 -0.250 0.000 1.008 107 F HN 0.097 nan 8.300 nan 0.000 0.480 108 R N 0.926 121.489 120.500 0.107 0.000 2.081 108 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 108 R C 2.009 178.327 176.300 0.030 0.000 1.131 108 R CA 1.434 57.573 56.100 0.065 0.000 0.960 108 R CB -0.889 29.469 30.300 0.096 0.000 0.856 108 R HN 0.310 nan 8.270 nan 0.000 0.436 109 I N 0.180 120.756 120.570 0.010 0.000 2.286 109 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 109 I C 2.262 178.360 176.117 -0.032 0.000 1.115 109 I CA 1.337 62.625 61.300 -0.020 0.000 1.392 109 I CB -0.335 37.638 38.000 -0.044 0.000 1.065 109 I HN 0.297 nan 8.210 nan 0.000 0.418 110 A N 0.349 123.144 122.820 -0.043 0.000 1.902 110 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 110 A C 2.216 179.789 177.584 -0.017 0.000 1.181 110 A CA 1.719 53.731 52.037 -0.041 0.000 0.623 110 A CB -0.549 18.423 19.000 -0.047 0.000 0.818 110 A HN 0.444 nan 8.150 nan 0.000 0.443 111 E N -0.168 120.030 120.200 -0.002 0.000 2.031 111 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 111 E C 1.929 178.525 176.600 -0.007 0.000 0.994 111 E CA 1.246 57.644 56.400 -0.002 0.000 0.800 111 E CB -0.322 29.379 29.700 0.002 0.000 0.752 111 E HN 0.609 nan 8.360 nan 0.000 0.447 112 L N 1.045 122.265 121.223 -0.005 0.000 2.191 112 L HA -0.118 4.222 4.340 -0.001 0.000 0.212 112 L C 2.350 179.214 176.870 -0.010 0.000 1.103 112 L CA 1.076 55.912 54.840 -0.006 0.000 0.769 112 L CB -0.277 41.780 42.059 -0.003 0.000 0.908 112 L HN 0.152 nan 8.230 nan 0.000 0.438 113 S N -0.918 114.773 115.700 -0.014 0.000 2.605 113 S HA 0.226 4.696 4.470 -0.001 0.000 0.217 113 S C 1.304 175.894 174.600 -0.017 0.000 0.958 113 S CA 0.181 58.371 58.200 -0.017 0.000 0.919 113 S CB 0.345 63.531 63.200 -0.023 0.000 0.780 113 S HN 0.468 nan 8.310 nan 0.000 0.507 114 G N 2.115 110.906 108.800 -0.016 0.000 2.298 114 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.287 114 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.287 114 G C 0.180 175.069 174.900 -0.018 0.000 1.075 114 G CA -0.005 45.086 45.100 -0.015 0.000 0.960 114 G HN 0.899 nan 8.290 nan 0.000 0.502 115 N N -1.517 117.171 118.700 -0.020 0.000 2.758 115 N HA -0.184 4.556 4.740 -0.001 0.000 0.248 115 N C 0.848 176.338 175.510 -0.034 0.000 1.076 115 N CA 1.450 54.486 53.050 -0.024 0.000 0.696 115 N CB -0.296 38.182 38.487 -0.015 0.000 0.979 115 N HN 0.649 nan 8.380 nan 0.000 0.550 116 R N -0.374 120.103 120.500 -0.039 0.000 2.865 116 R HA 0.266 4.605 4.340 -0.001 0.000 0.370 116 R C -1.632 174.632 176.300 -0.060 0.000 1.168 116 R CA -1.143 54.929 56.100 -0.047 0.000 1.058 116 R CB 0.478 30.756 30.300 -0.037 0.000 1.419 116 R HN 0.361 nan 8.270 nan 0.000 0.580 117 P HA -0.166 nan 4.420 nan 0.000 0.216 117 P C 1.398 178.635 177.300 -0.106 0.000 1.153 117 P CA 0.649 63.692 63.100 -0.095 0.000 0.848 117 P CB 0.405 32.031 31.700 -0.125 0.000 0.787 118 L N -0.167 120.979 121.223 -0.129 0.000 2.056 118 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 118 L C 2.302 179.116 176.870 -0.094 0.000 1.078 118 L CA 2.212 56.969 54.840 -0.138 0.000 0.749 118 L CB -1.696 40.248 42.059 -0.190 0.000 0.901 118 L HN -0.078 nan 8.230 nan 0.000 0.433 119 T N -0.762 113.745 114.554 -0.080 0.000 2.701 119 T HA -0.155 4.194 4.350 -0.001 0.000 0.263 119 T C 1.931 176.617 174.700 -0.022 0.000 1.040 119 T CA 2.032 64.094 62.100 -0.064 0.000 1.147 119 T CB -0.506 68.323 68.868 -0.065 0.000 0.865 119 T HN 0.387 nan 8.240 nan 0.000 0.426 120 V N 0.029 119.934 119.914 -0.014 0.000 2.427 120 V HA -0.021 4.098 4.120 -0.001 0.000 0.248 120 V C 2.226 178.323 176.094 0.004 0.000 1.051 120 V CA 1.339 63.652 62.300 0.021 0.000 1.048 120 V CB -0.993 30.831 31.823 0.003 0.000 0.666 120 V HN 0.454 nan 8.190 nan 0.000 0.456 121 I N -0.682 119.868 120.570 -0.033 0.000 2.286 121 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 121 I C 2.864 178.968 176.117 -0.021 0.000 1.104 121 I CA 1.651 62.921 61.300 -0.051 0.000 1.397 121 I CB -0.276 37.676 38.000 -0.079 0.000 1.072 121 I HN 0.235 nan 8.210 nan 0.000 0.417 122 M N -0.362 119.234 119.600 -0.006 0.000 2.117 122 M HA -0.265 4.214 4.480 -0.001 0.000 0.262 122 M C 2.424 178.767 176.300 0.073 0.000 1.065 122 M CA 1.831 57.150 55.300 0.032 0.000 1.114 122 M CB -1.461 31.097 32.600 -0.070 0.000 1.361 122 M HN 0.400 nan 8.290 nan 0.000 0.408 123 H N -0.438 118.583 119.070 -0.082 0.000 2.321 123 H HA -0.136 4.419 4.556 -0.001 0.000 0.300 123 H C 1.667 177.023 175.328 0.046 0.000 1.087 123 H CA 1.911 57.932 56.048 -0.045 0.000 1.319 123 H CB 0.390 30.120 29.762 -0.052 0.000 1.379 123 H HN 0.273 nan 8.280 nan 0.000 0.501 124 T N 1.155 115.666 114.554 -0.070 0.000 2.684 124 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 124 T C 2.175 176.838 174.700 -0.060 0.000 1.036 124 T CA 1.564 63.583 62.100 -0.136 0.000 1.148 124 T CB -0.227 68.577 68.868 -0.106 0.000 0.863 124 T HN 0.299 nan 8.240 nan 0.000 0.436 125 I N -0.097 120.465 120.570 -0.013 0.000 2.252 125 I HA -0.113 4.056 4.170 -0.001 0.000 0.245 125 I C 2.006 178.221 176.117 0.163 0.000 1.102 125 I CA 1.173 62.453 61.300 -0.034 0.000 1.385 125 I CB -0.305 37.642 38.000 -0.089 0.000 1.064 125 I HN 0.137 nan 8.210 nan 0.000 0.414 126 F N 0.958 120.928 119.950 0.032 0.000 2.171 126 F HA -0.225 4.301 4.527 -0.001 0.000 0.300 126 F C 2.704 178.545 175.800 0.069 0.000 1.090 126 F CA 1.298 59.356 58.000 0.097 0.000 1.293 126 F CB -0.642 38.447 39.000 0.149 0.000 1.013 126 F HN 0.113 nan 8.300 nan 0.000 0.486 127 Q N -0.223 119.683 119.800 0.177 0.000 2.123 127 Q HA -0.199 4.140 4.340 -0.001 0.000 0.199 127 Q C 2.167 178.194 176.000 0.044 0.000 0.966 127 Q CA 1.406 57.247 55.803 0.064 0.000 0.845 127 Q CB -0.485 28.206 28.738 -0.078 0.000 0.907 127 Q HN 0.417 nan 8.270 nan 0.000 0.439 128 E N 1.243 121.466 120.200 0.038 0.000 2.110 128 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 128 E C 1.324 177.973 176.600 0.081 0.000 0.988 128 E CA 1.110 57.542 56.400 0.053 0.000 0.804 128 E CB 0.094 29.828 29.700 0.057 0.000 0.745 128 E HN 0.148 nan 8.360 nan 0.000 0.458 129 R N 0.076 120.627 120.500 0.086 0.000 2.334 129 R HA 0.056 4.395 4.340 -0.001 0.000 0.220 129 R C -0.035 176.286 176.300 0.035 0.000 0.917 129 R CA 0.586 56.727 56.100 0.068 0.000 1.073 129 R CB 0.172 30.511 30.300 0.064 0.000 1.056 129 R HN 0.092 nan 8.270 nan 0.000 0.506 130 D N 0.379 120.805 120.400 0.044 0.000 2.837 130 D HA -0.185 4.454 4.640 -0.001 0.000 0.230 130 D C 0.468 176.789 176.300 0.034 0.000 1.152 130 D CA 0.512 54.534 54.000 0.037 0.000 0.736 130 D CB -0.992 39.815 40.800 0.012 0.000 1.084 130 D HN 0.277 nan 8.370 nan 0.000 0.429 131 L N -0.778 120.476 121.223 0.052 0.000 2.217 131 L HA -0.080 4.259 4.340 -0.001 0.000 0.211 131 L C 2.397 179.403 176.870 0.227 0.000 1.107 131 L CA 0.452 55.345 54.840 0.088 0.000 0.783 131 L CB -0.179 41.762 42.059 -0.197 0.000 0.919 131 L HN 0.173 nan 8.230 nan 0.000 0.442 132 L N -0.342 121.026 121.223 0.240 0.000 2.027 132 L HA -0.185 4.154 4.340 -0.001 0.000 0.206 132 L C 2.538 179.497 176.870 0.147 0.000 1.074 132 L CA 1.664 56.649 54.840 0.240 0.000 0.745 132 L CB -0.546 41.647 42.059 0.223 0.000 0.898 132 L HN 0.092 nan 8.230 nan 0.000 0.433 133 K N -0.920 119.532 120.400 0.085 0.000 2.025 133 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 133 K C 2.125 178.708 176.600 -0.028 0.000 1.049 133 K CA 1.734 58.040 56.287 0.032 0.000 0.933 133 K CB -0.477 32.032 32.500 0.014 0.000 0.714 133 K HN 0.245 nan 8.250 nan 0.000 0.438 134 T N 0.832 115.325 114.554 -0.103 0.000 2.684 134 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 134 T C 1.098 175.526 174.700 -0.455 0.000 1.036 134 T CA 1.385 63.283 62.100 -0.337 0.000 1.148 134 T CB -0.159 68.395 68.868 -0.522 0.000 0.863 134 T HN 0.087 nan 8.240 nan 0.000 0.436 135 F N 0.925 120.907 119.950 0.053 0.000 2.641 135 F HA 0.397 4.923 4.527 -0.001 0.000 0.302 135 F C 0.746 176.588 175.800 0.072 0.000 1.098 135 F CA -0.704 57.337 58.000 0.069 0.000 1.318 135 F CB -0.335 38.724 39.000 0.100 0.000 1.035 135 F HN -0.070 nan 8.300 nan 0.000 0.551 136 K N 1.250 121.746 120.400 0.160 0.000 3.278 136 K HA -0.212 4.107 4.320 -0.001 0.000 0.270 136 K C -0.447 176.232 176.600 0.131 0.000 0.955 136 K CA 0.361 56.719 56.287 0.117 0.000 0.723 136 K CB -1.831 30.722 32.500 0.088 0.000 1.382 136 K HN 0.357 nan 8.250 nan 0.000 0.461 137 I N 1.492 122.157 120.570 0.159 0.000 2.301 137 I HA 0.164 4.333 4.170 -0.001 0.000 0.292 137 I C -1.904 174.266 176.117 0.088 0.000 1.046 137 I CA -2.450 58.925 61.300 0.125 0.000 1.282 137 I CB 0.632 38.740 38.000 0.180 0.000 1.409 137 I HN -0.101 nan 8.210 nan 0.000 0.484 138 P HA -0.020 nan 4.420 nan 0.000 0.268 138 P C 0.905 178.218 177.300 0.021 0.000 1.204 138 P CA -0.021 63.100 63.100 0.035 0.000 0.768 138 P CB 1.138 32.849 31.700 0.020 0.000 0.842 139 V N 3.659 123.588 119.914 0.024 0.000 2.332 139 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 139 V C 1.772 177.826 176.094 -0.066 0.000 1.055 139 V CA 2.642 64.937 62.300 -0.009 0.000 1.038 139 V CB -0.915 30.920 31.823 0.019 0.000 0.651 139 V HN 0.700 nan 8.190 nan 0.000 0.450 140 D N -1.814 118.562 120.400 -0.040 0.000 2.144 140 D HA -0.204 4.436 4.640 -0.001 0.000 0.199 140 D C 1.923 178.198 176.300 -0.042 0.000 0.984 140 D CA 1.891 55.864 54.000 -0.045 0.000 0.834 140 D CB -0.655 40.132 40.800 -0.023 0.000 0.955 140 D HN 0.482 nan 8.370 nan 0.000 0.465 141 T N 1.168 115.704 114.554 -0.030 0.000 2.777 141 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 141 T C 1.935 176.615 174.700 -0.034 0.000 1.040 141 T CA 0.789 62.874 62.100 -0.025 0.000 1.141 141 T CB -0.319 68.532 68.868 -0.029 0.000 0.868 141 T HN 0.057 nan 8.240 nan 0.000 0.444 142 L N 1.241 122.423 121.223 -0.067 0.000 2.017 142 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 142 L C 2.037 178.843 176.870 -0.106 0.000 1.073 142 L CA 1.612 56.388 54.840 -0.107 0.000 0.745 142 L CB -0.694 41.276 42.059 -0.148 0.000 0.894 142 L HN 0.144 nan 8.230 nan 0.000 0.432 143 I N -0.649 119.831 120.570 -0.151 0.000 2.315 143 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 143 I C 2.361 178.428 176.117 -0.083 0.000 1.117 143 I CA 1.520 62.726 61.300 -0.158 0.000 1.404 143 I CB -1.909 35.974 38.000 -0.195 0.000 1.071 143 I HN 0.295 nan 8.210 nan 0.000 0.419 144 T N 0.361 114.889 114.554 -0.044 0.000 2.746 144 T HA -0.231 4.118 4.350 -0.001 0.000 0.267 144 T C 1.880 176.582 174.700 0.005 0.000 1.039 144 T CA 1.468 63.559 62.100 -0.015 0.000 1.142 144 T CB -0.515 68.356 68.868 0.005 0.000 0.866 144 T HN 0.301 nan 8.240 nan 0.000 0.444 145 Y N 1.804 122.061 120.300 -0.072 0.000 2.145 145 Y HA -0.063 4.487 4.550 -0.001 0.000 0.286 145 Y C 2.016 177.890 175.900 -0.044 0.000 1.145 145 Y CA 1.103 59.169 58.100 -0.057 0.000 1.148 145 Y CB -0.583 37.822 38.460 -0.091 0.000 0.981 145 Y HN 0.111 nan 8.280 nan 0.000 0.507 146 L N -0.709 120.439 121.223 -0.126 0.000 2.046 146 L HA -0.286 4.054 4.340 -0.001 0.000 0.208 146 L C 2.506 179.267 176.870 -0.181 0.000 1.077 146 L CA 1.279 56.009 54.840 -0.184 0.000 0.747 146 L CB -0.558 41.435 42.059 -0.111 0.000 0.896 146 L HN 0.315 nan 8.230 nan 0.000 0.432 147 M N -0.933 118.589 119.600 -0.130 0.000 2.175 147 M HA -0.135 4.344 4.480 -0.001 0.000 0.264 147 M C 2.320 178.572 176.300 -0.080 0.000 1.063 147 M CA 1.724 56.971 55.300 -0.088 0.000 1.119 147 M CB -1.219 31.342 32.600 -0.065 0.000 1.377 147 M HN 0.258 nan 8.290 nan 0.000 0.415 148 T N 1.451 115.939 114.554 -0.110 0.000 2.737 148 T HA -0.102 4.247 4.350 -0.001 0.000 0.265 148 T C 1.848 176.552 174.700 0.007 0.000 1.038 148 T CA 1.008 63.084 62.100 -0.040 0.000 1.144 148 T CB -0.394 68.440 68.868 -0.056 0.000 0.866 148 T HN 0.225 nan 8.240 nan 0.000 0.434 149 L N 1.578 122.637 121.223 -0.272 0.000 2.012 149 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 149 L C 2.429 179.345 176.870 0.075 0.000 1.073 149 L CA 2.025 56.735 54.840 -0.218 0.000 0.748 149 L CB -0.704 41.080 42.059 -0.459 0.000 0.891 149 L HN 0.272 nan 8.230 nan 0.000 0.431 150 E N -0.916 119.306 120.200 0.037 0.000 2.110 150 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 150 E C 1.663 178.341 176.600 0.129 0.000 0.988 150 E CA 1.409 57.873 56.400 0.107 0.000 0.804 150 E CB -0.065 29.626 29.700 -0.015 0.000 0.745 150 E HN 0.551 nan 8.360 nan 0.000 0.458 151 D N -0.563 119.865 120.400 0.046 0.000 2.263 151 D HA -0.124 4.515 4.640 -0.001 0.000 0.208 151 D C 1.024 177.261 176.300 -0.105 0.000 0.971 151 D CA 0.992 54.965 54.000 -0.045 0.000 0.867 151 D CB -0.164 40.557 40.800 -0.132 0.000 0.929 151 D HN 0.401 nan 8.370 nan 0.000 0.492 152 H N -1.790 117.310 119.070 0.050 0.000 2.539 152 H HA 0.117 4.673 4.556 -0.001 0.000 0.267 152 H C -0.268 175.075 175.328 0.026 0.000 0.982 152 H CA 0.012 56.080 56.048 0.032 0.000 1.146 152 H CB -0.015 29.715 29.762 -0.055 0.000 1.382 152 H HN 0.105 nan 8.280 nan 0.000 0.577 153 Y N 0.688 121.072 120.300 0.140 0.000 2.308 153 Y HA 0.132 4.681 4.550 -0.001 0.000 0.329 153 Y C 0.490 176.521 175.900 0.219 0.000 1.111 153 Y CA -0.487 57.685 58.100 0.121 0.000 1.179 153 Y CB 0.529 39.011 38.460 0.038 0.000 1.201 153 Y HN 0.247 nan 8.280 nan 0.000 0.483 154 H N 1.936 121.119 119.070 0.188 0.000 2.690 154 H HA 0.244 4.800 4.556 -0.001 0.000 0.314 154 H C 0.430 175.822 175.328 0.106 0.000 1.069 154 H CA -0.119 56.000 56.048 0.118 0.000 1.436 154 H CB 1.351 31.180 29.762 0.112 0.000 1.462 154 H HN 0.956 nan 8.280 nan 0.000 0.511 155 A N 3.136 126.061 122.820 0.176 0.000 2.066 155 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 155 A C 1.530 179.169 177.584 0.091 0.000 1.157 155 A CA 1.284 53.383 52.037 0.104 0.000 0.670 155 A CB -0.092 18.940 19.000 0.054 0.000 0.804 155 A HN 0.826 nan 8.150 nan 0.000 0.453 156 D N -0.800 119.664 120.400 0.106 0.000 2.342 156 D HA 0.138 4.777 4.640 -0.001 0.000 0.221 156 D C -0.118 176.246 176.300 0.106 0.000 1.101 156 D CA -0.064 53.987 54.000 0.084 0.000 0.837 156 D CB -0.331 40.505 40.800 0.060 0.000 0.938 156 D HN 0.089 nan 8.370 nan 0.000 0.508 157 V N 1.345 121.344 119.914 0.142 0.000 2.383 157 V HA 0.456 4.575 4.120 -0.001 0.000 0.275 157 V C 1.494 177.642 176.094 0.089 0.000 1.036 157 V CA -0.271 62.103 62.300 0.123 0.000 0.889 157 V CB 1.027 32.936 31.823 0.144 0.000 0.985 157 V HN 0.214 nan 8.190 nan 0.000 0.459 158 A N 4.176 127.035 122.820 0.065 0.000 1.933 158 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 158 A C 1.769 179.400 177.584 0.078 0.000 1.175 158 A CA 1.977 54.045 52.037 0.051 0.000 0.628 158 A CB -0.300 18.714 19.000 0.022 0.000 0.814 158 A HN 0.926 nan 8.150 nan 0.000 0.444 159 Y N -1.358 118.886 120.300 -0.092 0.000 2.569 159 Y HA 0.222 4.771 4.550 -0.001 0.000 0.278 159 Y C 0.758 176.504 175.900 -0.258 0.000 1.130 159 Y CA 0.314 58.307 58.100 -0.178 0.000 1.280 159 Y CB 0.277 38.485 38.460 -0.420 0.000 1.379 159 Y HN 0.341 nan 8.280 nan 0.000 0.508 160 H N 2.315 121.411 119.070 0.043 0.000 3.195 160 H HA 0.173 4.728 4.556 -0.001 0.000 0.241 160 H C -0.791 174.594 175.328 0.096 0.000 1.823 160 H CA -0.038 55.993 56.048 -0.027 0.000 1.466 160 H CB -0.897 28.639 29.762 -0.376 0.000 1.819 160 H HN 0.408 nan 8.280 nan 0.000 0.575 161 N N -0.732 118.055 118.700 0.145 0.000 3.091 161 N HA 0.041 4.780 4.740 -0.001 0.000 0.329 161 N C 0.955 176.393 175.510 -0.121 0.000 1.430 161 N CA -0.976 52.171 53.050 0.161 0.000 0.755 161 N CB 0.319 38.866 38.487 0.100 0.000 1.626 161 N HN 0.130 nan 8.380 nan 0.000 0.614 162 N N 0.188 118.762 118.700 -0.210 0.000 2.289 162 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 162 N C 1.174 176.482 175.510 -0.337 0.000 1.016 162 N CA 1.223 53.982 53.050 -0.486 0.000 0.872 162 N CB -0.526 37.823 38.487 -0.230 0.000 0.973 162 N HN 0.682 nan 8.380 nan 0.000 0.433 163 I N 0.428 120.896 120.570 -0.170 0.000 2.252 163 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 163 I C 2.636 178.706 176.117 -0.077 0.000 1.102 163 I CA 1.465 62.689 61.300 -0.127 0.000 1.385 163 I CB -0.558 37.380 38.000 -0.103 0.000 1.064 163 I HN 0.184 nan 8.210 nan 0.000 0.414 164 H N 1.547 120.501 119.070 -0.193 0.000 2.353 164 H HA -0.110 4.445 4.556 -0.001 0.000 0.300 164 H C 2.142 177.290 175.328 -0.300 0.000 1.090 164 H CA 1.692 57.495 56.048 -0.408 0.000 1.327 164 H CB -0.064 29.337 29.762 -0.601 0.000 1.383 164 H HN 0.270 nan 8.280 nan 0.000 0.508 165 A N 1.045 123.579 122.820 -0.476 0.000 1.877 165 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 165 A C 2.675 180.047 177.584 -0.352 0.000 1.186 165 A CA 1.981 53.736 52.037 -0.470 0.000 0.620 165 A CB -1.478 17.028 19.000 -0.824 0.000 0.822 165 A HN 0.642 nan 8.150 nan 0.000 0.443 166 A N -0.183 122.443 122.820 -0.323 0.000 1.933 166 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 166 A C 1.841 179.295 177.584 -0.217 0.000 1.175 166 A CA 2.257 54.157 52.037 -0.228 0.000 0.628 166 A CB -0.677 18.203 19.000 -0.199 0.000 0.814 166 A HN 0.580 nan 8.150 nan 0.000 0.444 167 D N -0.640 119.604 120.400 -0.260 0.000 2.117 167 D HA -0.100 4.540 4.640 -0.001 0.000 0.198 167 D C 1.752 177.862 176.300 -0.317 0.000 0.982 167 D CA 1.474 55.312 54.000 -0.270 0.000 0.828 167 D CB -0.074 40.559 40.800 -0.278 0.000 0.967 167 D HN 0.143 nan 8.370 nan 0.000 0.464 168 V N -0.163 119.513 119.914 -0.397 0.000 2.358 168 V HA -0.175 3.944 4.120 -0.001 0.000 0.246 168 V C 2.636 178.594 176.094 -0.226 0.000 1.047 168 V CA 1.113 63.193 62.300 -0.366 0.000 1.035 168 V CB -0.299 31.202 31.823 -0.537 0.000 0.658 168 V HN 0.142 nan 8.190 nan 0.000 0.452 169 V N -0.078 119.729 119.914 -0.179 0.000 2.255 169 V HA -0.328 3.791 4.120 -0.001 0.000 0.247 169 V C 2.543 178.628 176.094 -0.016 0.000 1.051 169 V CA 2.466 64.723 62.300 -0.072 0.000 1.018 169 V CB -0.659 31.134 31.823 -0.050 0.000 0.641 169 V HN 0.569 nan 8.190 nan 0.000 0.445 170 Q N -0.340 119.426 119.800 -0.057 0.000 2.167 170 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 170 Q C 2.361 178.395 176.000 0.056 0.000 0.970 170 Q CA 1.999 57.799 55.803 -0.005 0.000 0.855 170 Q CB -0.090 28.605 28.738 -0.072 0.000 0.911 170 Q HN 0.672 nan 8.270 nan 0.000 0.438 171 S N -0.039 115.627 115.700 -0.056 0.000 2.368 171 S HA -0.088 4.381 4.470 -0.001 0.000 0.224 171 S C 1.969 176.686 174.600 0.195 0.000 1.029 171 S CA 1.548 59.740 58.200 -0.013 0.000 0.988 171 S CB -0.352 62.720 63.200 -0.214 0.000 0.838 171 S HN 0.444 nan 8.310 nan 0.000 0.462 172 T N 0.811 115.411 114.554 0.076 0.000 2.746 172 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 172 T C 1.713 176.486 174.700 0.121 0.000 1.039 172 T CA 1.836 63.971 62.100 0.059 0.000 1.142 172 T CB -0.456 68.404 68.868 -0.012 0.000 0.866 172 T HN 0.663 nan 8.240 nan 0.000 0.444 173 H N 0.705 119.814 119.070 0.065 0.000 2.352 173 H HA -0.036 4.520 4.556 -0.001 0.000 0.299 173 H C 1.969 177.371 175.328 0.123 0.000 1.097 173 H CA 1.539 57.636 56.048 0.081 0.000 1.311 173 H CB -0.453 29.351 29.762 0.070 0.000 1.377 173 H HN 0.145 nan 8.280 nan 0.000 0.504 174 V N 0.694 120.692 119.914 0.140 0.000 2.358 174 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 174 V C 2.656 178.824 176.094 0.124 0.000 1.047 174 V CA 1.701 64.087 62.300 0.143 0.000 1.035 174 V CB -0.549 31.529 31.823 0.425 0.000 0.658 174 V HN 0.432 nan 8.190 nan 0.000 0.452 175 L N -0.776 120.560 121.223 0.189 0.000 2.131 175 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 175 L C 2.325 179.305 176.870 0.184 0.000 1.092 175 L CA 1.298 56.248 54.840 0.185 0.000 0.759 175 L CB -0.452 41.678 42.059 0.118 0.000 0.903 175 L HN 0.305 nan 8.230 nan 0.000 0.435 176 L N -1.063 120.220 121.223 0.100 0.000 2.275 176 L HA -0.130 4.209 4.340 -0.001 0.000 0.215 176 L C 2.169 179.086 176.870 0.078 0.000 1.119 176 L CA 0.712 55.616 54.840 0.106 0.000 0.790 176 L CB -0.210 41.875 42.059 0.044 0.000 0.919 176 L HN 0.142 nan 8.230 nan 0.000 0.443 177 S N -1.373 114.326 115.700 -0.002 0.000 2.593 177 S HA 0.018 4.487 4.470 -0.001 0.000 0.217 177 S C 0.739 175.355 174.600 0.027 0.000 0.966 177 S CA -0.062 58.129 58.200 -0.015 0.000 0.914 177 S CB -0.224 62.923 63.200 -0.088 0.000 0.776 177 S HN 0.319 nan 8.310 nan 0.000 0.523 178 T N 4.374 118.970 114.554 0.070 0.000 2.871 178 T HA 0.038 4.388 4.350 -0.001 0.000 0.296 178 T C -1.568 173.148 174.700 0.026 0.000 0.998 178 T CA -0.711 61.426 62.100 0.063 0.000 1.162 178 T CB 0.634 69.576 68.868 0.124 0.000 0.947 178 T HN 0.089 nan 8.240 nan 0.000 0.536 179 P HA -0.137 nan 4.420 nan 0.000 0.217 179 P C 1.334 178.619 177.300 -0.025 0.000 1.148 179 P CA 0.912 64.005 63.100 -0.011 0.000 0.828 179 P CB 0.036 31.726 31.700 -0.018 0.000 0.783 180 A N -1.267 121.530 122.820 -0.039 0.000 2.172 180 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 180 A C 1.707 179.244 177.584 -0.077 0.000 1.154 180 A CA 1.022 53.018 52.037 -0.068 0.000 0.701 180 A CB -1.155 17.783 19.000 -0.102 0.000 0.789 180 A HN 0.195 nan 8.150 nan 0.000 0.465 181 L N -0.427 120.774 121.223 -0.037 0.000 2.910 181 L HA 0.204 4.543 4.340 -0.001 0.000 0.252 181 L C 0.513 177.367 176.870 -0.026 0.000 1.195 181 L CA -0.293 54.526 54.840 -0.034 0.000 1.003 181 L CB 0.050 42.174 42.059 0.108 0.000 1.328 181 L HN 0.372 nan 8.230 nan 0.000 0.540 182 E N 1.728 121.911 120.200 -0.029 0.000 2.415 182 E HA 0.152 4.501 4.350 -0.001 0.000 0.260 182 E C 1.066 177.642 176.600 -0.039 0.000 1.016 182 E CA 0.682 57.072 56.400 -0.017 0.000 0.924 182 E CB 0.541 30.230 29.700 -0.018 0.000 0.961 182 E HN 0.333 nan 8.360 nan 0.000 0.459 183 A N 3.015 125.824 122.820 -0.018 0.000 2.847 183 A HA -0.222 4.097 4.320 -0.001 0.000 0.263 183 A C 1.021 178.556 177.584 -0.080 0.000 1.391 183 A CA 1.002 53.023 52.037 -0.027 0.000 0.866 183 A CB -2.050 16.934 19.000 -0.028 0.000 1.057 183 A HN 0.485 nan 8.150 nan 0.000 0.673 184 V N -1.807 118.012 119.914 -0.159 0.000 2.379 184 V HA 0.093 4.212 4.120 -0.001 0.000 0.243 184 V C 1.169 177.003 176.094 -0.432 0.000 1.035 184 V CA 1.817 63.889 62.300 -0.381 0.000 1.035 184 V CB -0.344 31.096 31.823 -0.639 0.000 0.673 184 V HN 0.540 nan 8.190 nan 0.000 0.457 185 F N 0.935 120.896 119.950 0.018 0.000 2.399 185 F HA 0.456 4.982 4.527 -0.001 0.000 0.334 185 F C 1.038 176.861 175.800 0.038 0.000 1.097 185 F CA -1.031 56.987 58.000 0.030 0.000 1.076 185 F CB 0.716 39.738 39.000 0.038 0.000 1.162 185 F HN 0.005 nan 8.300 nan 0.000 0.495 186 T N -1.809 112.891 114.554 0.243 0.000 2.766 186 T HA 0.066 4.416 4.350 -0.001 0.000 0.295 186 T C 0.881 175.693 174.700 0.186 0.000 1.024 186 T CA -0.683 61.517 62.100 0.166 0.000 1.018 186 T CB 0.698 69.655 68.868 0.149 0.000 1.002 186 T HN 0.517 nan 8.240 nan 0.000 0.532 187 D N -0.105 120.396 120.400 0.168 0.000 2.149 187 D HA -0.082 4.557 4.640 -0.001 0.000 0.198 187 D C 1.898 178.424 176.300 0.376 0.000 0.990 187 D CA 0.754 54.890 54.000 0.227 0.000 0.839 187 D CB -0.231 40.636 40.800 0.110 0.000 0.948 187 D HN 0.415 nan 8.370 nan 0.000 0.460 188 L N 1.266 122.711 121.223 0.370 0.000 2.056 188 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 188 L C 1.958 178.865 176.870 0.062 0.000 1.078 188 L CA 1.682 56.644 54.840 0.202 0.000 0.749 188 L CB -0.260 41.893 42.059 0.157 0.000 0.901 188 L HN -0.071 nan 8.230 nan 0.000 0.433 189 E N -0.606 119.659 120.200 0.109 0.000 2.106 189 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 189 E C 2.256 178.851 176.600 -0.007 0.000 0.984 189 E CA 1.392 57.825 56.400 0.056 0.000 0.806 189 E CB -0.150 29.632 29.700 0.137 0.000 0.750 189 E HN 0.523 nan 8.360 nan 0.000 0.458 190 I N 0.747 121.350 120.570 0.054 0.000 2.179 190 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 190 I C 2.373 178.499 176.117 0.016 0.000 1.088 190 I CA 0.603 61.923 61.300 0.033 0.000 1.357 190 I CB -0.118 37.935 38.000 0.087 0.000 1.051 190 I HN 0.147 nan 8.210 nan 0.000 0.409 191 L N 1.047 122.275 121.223 0.009 0.000 2.042 191 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 191 L C 2.523 179.415 176.870 0.036 0.000 1.076 191 L CA 2.199 57.009 54.840 -0.049 0.000 0.749 191 L CB -0.824 41.086 42.059 -0.249 0.000 0.893 191 L HN 0.206 nan 8.230 nan 0.000 0.432 192 A N -0.561 122.253 122.820 -0.009 0.000 1.902 192 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 192 A C 2.440 180.085 177.584 0.101 0.000 1.181 192 A CA 1.854 53.920 52.037 0.047 0.000 0.623 192 A CB -1.183 17.820 19.000 0.005 0.000 0.818 192 A HN 0.577 nan 8.150 nan 0.000 0.443 193 A N -0.346 122.487 122.820 0.022 0.000 1.930 193 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 193 A C 2.112 179.722 177.584 0.044 0.000 1.175 193 A CA 1.450 53.480 52.037 -0.011 0.000 0.627 193 A CB -0.519 18.417 19.000 -0.107 0.000 0.815 193 A HN 0.498 nan 8.150 nan 0.000 0.443 194 I N -2.169 118.463 120.570 0.103 0.000 2.233 194 I HA -0.151 4.018 4.170 -0.001 0.000 0.243 194 I C 2.310 178.572 176.117 0.242 0.000 1.093 194 I CA 1.224 62.623 61.300 0.165 0.000 1.380 194 I CB -0.322 37.797 38.000 0.198 0.000 1.067 194 I HN 0.410 nan 8.210 nan 0.000 0.413 195 F N 1.996 122.047 119.950 0.169 0.000 2.134 195 F HA -0.241 4.285 4.527 -0.001 0.000 0.299 195 F C 2.478 178.339 175.800 0.102 0.000 1.097 195 F CA 1.422 59.536 58.000 0.191 0.000 1.264 195 F CB -0.402 38.745 39.000 0.244 0.000 1.001 195 F HN 0.006 nan 8.300 nan 0.000 0.479 196 A N -0.522 122.354 122.820 0.095 0.000 1.883 196 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 196 A C 2.379 179.938 177.584 -0.042 0.000 1.186 196 A CA 2.171 54.200 52.037 -0.014 0.000 0.624 196 A CB -1.330 17.704 19.000 0.057 0.000 0.822 196 A HN 0.440 nan 8.150 nan 0.000 0.444 197 S N -0.191 115.486 115.700 -0.039 0.000 2.368 197 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 197 S C 2.292 176.899 174.600 0.012 0.000 1.030 197 S CA 1.225 59.370 58.200 -0.092 0.000 0.999 197 S CB -0.482 62.653 63.200 -0.108 0.000 0.844 197 S HN 0.815 nan 8.310 nan 0.000 0.459 198 A N 1.772 124.575 122.820 -0.029 0.000 1.902 198 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 198 A C 2.079 179.661 177.584 -0.004 0.000 1.181 198 A CA 1.488 53.502 52.037 -0.038 0.000 0.623 198 A CB -0.695 18.285 19.000 -0.034 0.000 0.818 198 A HN 0.689 nan 8.150 nan 0.000 0.443 199 I N -2.931 117.546 120.570 -0.155 0.000 3.793 199 I HA 0.034 4.204 4.170 -0.001 0.000 0.315 199 I C 1.940 178.008 176.117 -0.080 0.000 1.275 199 I CA 0.800 62.002 61.300 -0.164 0.000 1.214 199 I CB -0.541 37.184 38.000 -0.457 0.000 1.018 199 I HN 0.492 nan 8.210 nan 0.000 0.439 200 H N 0.749 119.764 119.070 -0.091 0.000 2.489 200 H HA -0.119 4.436 4.556 -0.001 0.000 0.295 200 H C 0.141 175.333 175.328 -0.227 0.000 1.082 200 H CA 1.519 57.525 56.048 -0.072 0.000 1.295 200 H CB -0.246 29.502 29.762 -0.023 0.000 1.380 200 H HN 0.413 nan 8.280 nan 0.000 0.548 201 D N 0.884 120.779 120.400 -0.842 0.000 2.563 201 D HA 0.118 4.757 4.640 -0.001 0.000 0.237 201 D C -0.119 175.614 176.300 -0.946 0.000 1.282 201 D CA -0.292 53.013 54.000 -1.158 0.000 0.816 201 D CB 0.847 41.425 40.800 -0.370 0.000 1.066 201 D HN 0.116 nan 8.370 nan 0.000 0.501 202 V N 1.464 120.854 119.914 -0.874 0.000 2.673 202 V HA -0.016 4.103 4.120 -0.001 0.000 0.303 202 V C 0.679 176.510 176.094 -0.439 0.000 1.046 202 V CA 0.824 62.430 62.300 -1.157 0.000 1.126 202 V CB 0.755 32.145 31.823 -0.722 0.000 0.934 202 V HN 0.364 nan 8.190 nan 0.000 0.487 203 D N 3.118 123.263 120.400 -0.426 0.000 2.981 203 D HA -0.215 4.424 4.640 -0.001 0.000 0.223 203 D C 0.082 176.321 176.300 -0.102 0.000 1.151 203 D CA 1.156 55.105 54.000 -0.086 0.000 0.827 203 D CB -1.525 39.379 40.800 0.173 0.000 1.101 203 D HN 0.873 nan 8.370 nan 0.000 0.426 204 H N 0.079 119.000 119.070 -0.250 0.000 2.975 204 H HA 0.146 4.701 4.556 -0.001 0.000 0.303 204 H C -1.445 173.703 175.328 -0.300 0.000 1.023 204 H CA -0.585 55.407 56.048 -0.093 0.000 1.473 204 H CB 1.196 30.935 29.762 -0.039 0.000 1.498 204 H HN 0.141 nan 8.280 nan 0.000 0.549 205 P HA 0.073 nan 4.420 nan 0.000 0.241 205 P C 0.636 178.063 177.300 0.210 0.000 1.191 205 P CA 1.153 64.374 63.100 0.202 0.000 0.771 205 P CB 0.524 32.323 31.700 0.165 0.000 0.929 206 G N -0.280 108.677 108.800 0.261 0.000 2.141 206 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.242 206 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.242 206 G C 0.016 174.937 174.900 0.035 0.000 0.982 206 G CA 0.073 45.199 45.100 0.044 0.000 0.662 206 G HN 0.566 nan 8.290 nan 0.000 0.527 207 V N -1.944 118.026 119.914 0.093 0.000 3.040 207 V HA 0.961 5.081 4.120 -0.001 0.000 0.312 207 V C 0.510 176.676 176.094 0.118 0.000 1.115 207 V CA -0.111 62.150 62.300 -0.066 0.000 0.998 207 V CB 1.607 33.156 31.823 -0.455 0.000 1.042 207 V HN 1.396 nan 8.190 nan 0.000 0.433 208 S N 1.677 117.429 115.700 0.087 0.000 2.645 208 S HA 0.318 4.788 4.470 -0.001 0.000 0.266 208 S C 0.763 175.434 174.600 0.118 0.000 1.258 208 S CA -0.203 58.062 58.200 0.107 0.000 0.990 208 S CB 0.688 63.917 63.200 0.049 0.000 0.967 208 S HN 0.803 nan 8.310 nan 0.000 0.556 209 N N 0.774 119.512 118.700 0.063 0.000 2.104 209 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 209 N C 1.722 177.270 175.510 0.063 0.000 1.024 209 N CA 1.576 54.652 53.050 0.042 0.000 0.853 209 N CB -0.777 37.720 38.487 0.017 0.000 1.008 209 N HN 0.759 nan 8.380 nan 0.000 0.424 210 Q N 0.075 119.914 119.800 0.065 0.000 2.124 210 Q HA -0.035 4.304 4.340 -0.001 0.000 0.202 210 Q C 1.838 177.884 176.000 0.077 0.000 0.977 210 Q CA 1.086 56.921 55.803 0.052 0.000 0.850 210 Q CB -0.525 28.233 28.738 0.034 0.000 0.901 210 Q HN 0.402 nan 8.270 nan 0.000 0.429 211 F N -0.177 119.764 119.950 -0.014 0.000 2.102 211 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 211 F C 1.555 177.354 175.800 -0.002 0.000 1.105 211 F CA 1.380 59.377 58.000 -0.005 0.000 1.239 211 F CB -0.175 38.828 39.000 0.006 0.000 0.991 211 F HN 0.090 nan 8.300 nan 0.000 0.474 212 L N -0.077 121.271 121.223 0.209 0.000 2.079 212 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 212 L C 2.429 179.283 176.870 -0.026 0.000 1.081 212 L CA 1.393 56.287 54.840 0.090 0.000 0.752 212 L CB -0.674 41.445 42.059 0.100 0.000 0.896 212 L HN 0.230 nan 8.230 nan 0.000 0.433 213 I N -0.242 120.315 120.570 -0.020 0.000 2.286 213 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 213 I C 2.054 178.122 176.117 -0.081 0.000 1.104 213 I CA 0.988 62.267 61.300 -0.036 0.000 1.397 213 I CB -0.322 37.670 38.000 -0.013 0.000 1.072 213 I HN 0.304 nan 8.210 nan 0.000 0.417 214 N N 0.276 118.901 118.700 -0.124 0.000 2.309 214 N HA -0.104 4.635 4.740 -0.001 0.000 0.182 214 N C 1.552 176.928 175.510 -0.223 0.000 1.018 214 N CA 1.689 54.643 53.050 -0.160 0.000 0.876 214 N CB -0.416 37.969 38.487 -0.170 0.000 0.972 214 N HN 0.431 nan 8.380 nan 0.000 0.434 215 T N -1.928 112.438 114.554 -0.314 0.000 3.206 215 T HA 0.133 4.482 4.350 -0.001 0.000 0.253 215 T C 0.106 174.711 174.700 -0.157 0.000 1.042 215 T CA -0.538 61.381 62.100 -0.302 0.000 0.931 215 T CB -0.265 68.302 68.868 -0.503 0.000 1.029 215 T HN -0.006 nan 8.240 nan 0.000 0.564 216 N N 2.224 120.856 118.700 -0.115 0.000 2.714 216 N HA -0.165 4.575 4.740 -0.001 0.000 0.252 216 N C 0.115 175.593 175.510 -0.054 0.000 1.014 216 N CA 1.134 54.143 53.050 -0.069 0.000 0.735 216 N CB -1.860 36.593 38.487 -0.058 0.000 0.924 216 N HN 0.919 nan 8.380 nan 0.000 0.540 217 S N -1.406 114.264 115.700 -0.050 0.000 2.593 217 S HA 0.235 4.704 4.470 -0.001 0.000 0.269 217 S C 1.325 175.910 174.600 -0.025 0.000 1.334 217 S CA -0.409 57.776 58.200 -0.025 0.000 1.015 217 S CB 1.974 65.175 63.200 0.002 0.000 0.912 217 S HN 0.235 nan 8.310 nan 0.000 0.541 218 E N 1.050 121.236 120.200 -0.025 0.000 2.110 218 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 218 E C 1.640 178.206 176.600 -0.056 0.000 0.988 218 E CA 1.340 57.716 56.400 -0.040 0.000 0.804 218 E CB -0.486 29.192 29.700 -0.036 0.000 0.745 218 E HN 0.756 nan 8.360 nan 0.000 0.458 219 L N -0.577 120.620 121.223 -0.043 0.000 2.056 219 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 219 L C 2.365 179.266 176.870 0.051 0.000 1.078 219 L CA 1.195 56.028 54.840 -0.013 0.000 0.749 219 L CB -0.429 41.605 42.059 -0.042 0.000 0.901 219 L HN 0.185 nan 8.230 nan 0.000 0.433 220 A N -0.511 122.324 122.820 0.026 0.000 1.969 220 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 220 A C 2.153 179.744 177.584 0.011 0.000 1.169 220 A CA 1.214 53.273 52.037 0.036 0.000 0.635 220 A CB -0.524 18.483 19.000 0.011 0.000 0.810 220 A HN 0.302 nan 8.150 nan 0.000 0.445 221 L N -0.686 120.522 121.223 -0.026 0.000 2.056 221 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 221 L C 2.482 179.302 176.870 -0.084 0.000 1.078 221 L CA 2.378 57.191 54.840 -0.045 0.000 0.749 221 L CB -0.466 41.564 42.059 -0.049 0.000 0.901 221 L HN 0.548 nan 8.230 nan 0.000 0.433 222 M N -2.025 117.481 119.600 -0.156 0.000 2.117 222 M HA -0.242 4.237 4.480 -0.001 0.000 0.262 222 M C 1.046 177.105 176.300 -0.400 0.000 1.065 222 M CA 1.822 56.918 55.300 -0.341 0.000 1.114 222 M CB -0.087 32.180 32.600 -0.554 0.000 1.361 222 M HN 0.249 nan 8.290 nan 0.000 0.408 223 Y N 0.878 121.170 120.300 -0.012 0.000 2.524 223 Y HA 0.268 4.817 4.550 -0.001 0.000 0.266 223 Y C 0.341 176.235 175.900 -0.009 0.000 1.180 223 Y CA -0.604 57.492 58.100 -0.008 0.000 1.244 223 Y CB -0.397 38.056 38.460 -0.013 0.000 1.125 223 Y HN 0.367 nan 8.280 nan 0.000 0.524 224 N N 1.416 120.166 118.700 0.083 0.000 2.727 224 N HA -0.251 4.488 4.740 -0.001 0.000 0.249 224 N C -0.574 174.970 175.510 0.056 0.000 1.048 224 N CA 1.388 54.469 53.050 0.052 0.000 0.714 224 N CB -1.022 37.491 38.487 0.044 0.000 0.959 224 N HN 0.485 nan 8.380 nan 0.000 0.544 225 D N -2.722 117.715 120.400 0.061 0.000 3.006 225 D HA -0.171 4.468 4.640 -0.001 0.000 0.208 225 D C 0.014 176.337 176.300 0.039 0.000 1.116 225 D CA 1.842 55.867 54.000 0.042 0.000 0.998 225 D CB -1.561 39.252 40.800 0.022 0.000 1.124 225 D HN 0.757 nan 8.370 nan 0.000 0.413 226 S N -1.301 114.430 115.700 0.051 0.000 2.449 226 S HA 0.556 5.026 4.470 -0.001 0.000 0.310 226 S C 0.439 175.038 174.600 -0.001 0.000 1.096 226 S CA 0.088 58.305 58.200 0.028 0.000 1.095 226 S CB 2.331 65.549 63.200 0.030 0.000 1.007 226 S HN 0.238 nan 8.310 nan 0.000 0.474 227 S N 1.772 117.460 115.700 -0.021 0.000 3.477 227 S HA -0.138 4.331 4.470 -0.001 0.000 0.371 227 S C 1.196 175.708 174.600 -0.147 0.000 0.965 227 S CA 0.555 58.718 58.200 -0.062 0.000 1.239 227 S CB -2.053 61.114 63.200 -0.055 0.000 0.918 227 S HN 0.791 nan 8.310 nan 0.000 0.498 228 V N 0.536 120.389 119.914 -0.101 0.000 2.233 228 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 228 V C 2.258 178.191 176.094 -0.269 0.000 1.050 228 V CA 2.511 64.744 62.300 -0.111 0.000 1.010 228 V CB -0.485 31.342 31.823 0.007 0.000 0.637 228 V HN 0.681 nan 8.190 nan 0.000 0.444 229 L N -0.560 120.500 121.223 -0.271 0.000 2.056 229 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 229 L C 2.614 179.043 176.870 -0.735 0.000 1.078 229 L CA 1.512 56.047 54.840 -0.508 0.000 0.749 229 L CB -0.560 41.230 42.059 -0.447 0.000 0.901 229 L HN 0.316 nan 8.230 nan 0.000 0.433 230 E N -0.111 119.883 120.200 -0.343 0.000 2.110 230 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 230 E C 1.997 178.470 176.600 -0.212 0.000 0.988 230 E CA 0.866 57.185 56.400 -0.134 0.000 0.804 230 E CB -0.219 29.476 29.700 -0.008 0.000 0.745 230 E HN 0.339 nan 8.360 nan 0.000 0.458 231 N N -0.089 118.380 118.700 -0.385 0.000 2.120 231 N HA -0.180 4.559 4.740 -0.001 0.000 0.188 231 N C 1.812 177.051 175.510 -0.452 0.000 1.024 231 N CA 1.257 53.995 53.050 -0.520 0.000 0.852 231 N CB -0.260 37.566 38.487 -1.102 0.000 1.003 231 N HN 0.274 nan 8.380 nan 0.000 0.424 232 H N 0.801 119.510 119.070 -0.602 0.000 2.353 232 H HA -0.056 4.499 4.556 -0.001 0.000 0.300 232 H C 1.852 177.084 175.328 -0.161 0.000 1.090 232 H CA 1.772 57.666 56.048 -0.256 0.000 1.327 232 H CB -0.118 29.510 29.762 -0.222 0.000 1.383 232 H HN 0.285 nan 8.280 nan 0.000 0.508 233 H N 0.087 119.042 119.070 -0.191 0.000 2.319 233 H HA -0.132 4.424 4.556 -0.001 0.000 0.299 233 H C 2.645 177.858 175.328 -0.192 0.000 1.092 233 H CA 1.544 57.448 56.048 -0.240 0.000 1.302 233 H CB -0.649 29.009 29.762 -0.173 0.000 1.373 233 H HN 0.355 nan 8.280 nan 0.000 0.497 234 L N 0.169 121.409 121.223 0.028 0.000 2.012 234 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 234 L C 2.911 179.896 176.870 0.192 0.000 1.073 234 L CA 1.154 56.062 54.840 0.113 0.000 0.748 234 L CB -0.574 41.605 42.059 0.200 0.000 0.891 234 L HN 0.239 nan 8.230 nan 0.000 0.431 235 A N -0.535 122.348 122.820 0.105 0.000 1.883 235 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 235 A C 2.328 179.945 177.584 0.055 0.000 1.186 235 A CA 2.057 54.173 52.037 0.131 0.000 0.624 235 A CB -0.900 18.180 19.000 0.134 0.000 0.822 235 A HN 0.211 nan 8.150 nan 0.000 0.444 236 V N -0.200 119.638 119.914 -0.127 0.000 2.307 236 V HA -0.153 3.967 4.120 -0.001 0.000 0.245 236 V C 2.856 178.895 176.094 -0.092 0.000 1.045 236 V CA 1.947 64.142 62.300 -0.175 0.000 1.024 236 V CB -1.489 30.133 31.823 -0.335 0.000 0.651 236 V HN 0.618 nan 8.190 nan 0.000 0.449 237 G N -0.737 108.005 108.800 -0.097 0.000 2.469 237 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 237 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 237 G C 1.462 176.413 174.900 0.084 0.000 1.150 237 G CA 1.014 46.061 45.100 -0.088 0.000 0.763 237 G HN 0.451 nan 8.290 nan 0.000 0.561 238 F N 0.829 120.903 119.950 0.206 0.000 2.187 238 F HA 0.193 4.719 4.527 -0.001 0.000 0.295 238 F C 2.680 178.574 175.800 0.157 0.000 1.091 238 F CA 1.071 59.210 58.000 0.232 0.000 1.308 238 F CB -0.127 38.974 39.000 0.169 0.000 1.030 238 F HN 0.024 nan 8.300 nan 0.000 0.487 239 K N 0.212 120.771 120.400 0.265 0.000 2.147 239 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 239 K C 1.943 178.621 176.600 0.130 0.000 1.049 239 K CA 1.076 57.456 56.287 0.154 0.000 0.936 239 K CB -0.412 32.135 32.500 0.079 0.000 0.722 239 K HN 0.286 nan 8.250 nan 0.000 0.446 240 L N 0.858 122.160 121.223 0.133 0.000 2.275 240 L HA -0.133 4.207 4.340 -0.001 0.000 0.215 240 L C 1.953 179.003 176.870 0.299 0.000 1.119 240 L CA 0.587 55.511 54.840 0.140 0.000 0.790 240 L CB -0.295 41.776 42.059 0.021 0.000 0.919 240 L HN 0.175 nan 8.230 nan 0.000 0.443 241 L N -0.712 120.697 121.223 0.311 0.000 2.265 241 L HA -0.199 4.141 4.340 -0.001 0.000 0.215 241 L C 2.264 179.200 176.870 0.111 0.000 1.117 241 L CA 0.998 55.928 54.840 0.150 0.000 0.782 241 L CB -0.364 41.746 42.059 0.084 0.000 0.914 241 L HN 0.380 nan 8.230 nan 0.000 0.441 242 Q N -0.658 119.214 119.800 0.121 0.000 2.425 242 Q HA 0.022 4.361 4.340 -0.001 0.000 0.204 242 Q C 0.267 176.312 176.000 0.074 0.000 0.933 242 Q CA 0.029 55.882 55.803 0.085 0.000 0.939 242 Q CB 0.296 29.081 28.738 0.079 0.000 1.044 242 Q HN 0.413 nan 8.270 nan 0.000 0.513 243 E N 1.631 121.884 120.200 0.089 0.000 2.409 243 E HA -0.019 4.331 4.350 -0.001 0.000 0.257 243 E C -0.272 176.367 176.600 0.064 0.000 1.150 243 E CA -0.009 56.436 56.400 0.074 0.000 0.942 243 E CB 0.442 30.190 29.700 0.081 0.000 0.979 243 E HN 0.099 nan 8.360 nan 0.000 0.447 244 E N 1.433 121.663 120.200 0.050 0.000 2.480 244 E HA -0.151 4.199 4.350 -0.001 0.000 0.258 244 E C -0.002 176.621 176.600 0.038 0.000 0.984 244 E CA 0.267 56.690 56.400 0.038 0.000 0.930 244 E CB -0.105 29.613 29.700 0.030 0.000 0.936 244 E HN 0.476 nan 8.360 nan 0.000 0.466 245 N N 2.847 121.565 118.700 0.030 0.000 2.721 245 N HA -0.226 4.513 4.740 -0.001 0.000 0.249 245 N C -0.822 174.707 175.510 0.032 0.000 1.072 245 N CA 1.088 54.151 53.050 0.022 0.000 0.710 245 N CB -1.439 37.057 38.487 0.015 0.000 0.993 245 N HN 0.497 nan 8.380 nan 0.000 0.547 246 C N -1.133 118.196 119.300 0.049 0.000 3.336 246 C HA 0.259 4.718 4.460 -0.001 0.000 0.291 246 C C 0.596 175.571 174.990 -0.026 0.000 1.363 246 C CA -0.589 58.487 59.018 0.097 0.000 1.737 246 C CB -0.481 27.385 27.740 0.211 0.000 2.274 246 C HN 0.506 nan 8.230 nan 0.000 0.663 247 D N 2.071 122.434 120.400 -0.062 0.000 2.470 247 D HA 0.125 4.765 4.640 -0.001 0.000 0.226 247 D C 1.323 177.482 176.300 -0.234 0.000 1.196 247 D CA -0.136 53.779 54.000 -0.142 0.000 0.979 247 D CB -0.051 40.725 40.800 -0.041 0.000 1.059 247 D HN 0.597 nan 8.370 nan 0.000 0.515 248 I N -0.918 119.348 120.570 -0.506 0.000 2.916 248 I HA -0.043 4.127 4.170 -0.001 0.000 0.267 248 I C 0.442 176.269 176.117 -0.485 0.000 1.263 248 I CA 0.674 61.651 61.300 -0.537 0.000 1.471 248 I CB -0.292 37.268 38.000 -0.734 0.000 1.089 248 I HN 0.020 nan 8.210 nan 0.000 0.468 249 F N 2.092 121.947 119.950 -0.158 0.000 2.641 249 F HA 0.186 4.712 4.527 -0.001 0.000 0.302 249 F C 2.345 178.107 175.800 -0.063 0.000 1.098 249 F CA -0.524 57.393 58.000 -0.139 0.000 1.318 249 F CB -0.712 38.161 39.000 -0.212 0.000 1.035 249 F HN 0.206 nan 8.300 nan 0.000 0.551 250 Q N 0.026 119.868 119.800 0.069 0.000 2.197 250 Q HA -0.225 4.115 4.340 -0.001 0.000 0.207 250 Q C 0.801 176.845 176.000 0.073 0.000 0.984 250 Q CA 1.885 57.723 55.803 0.059 0.000 0.869 250 Q CB -0.457 28.297 28.738 0.026 0.000 0.906 250 Q HN 0.246 nan 8.270 nan 0.000 0.426 251 N N -0.088 118.670 118.700 0.097 0.000 2.280 251 N HA 0.159 4.898 4.740 -0.001 0.000 0.192 251 N C -0.513 175.076 175.510 0.133 0.000 1.109 251 N CA 0.003 53.115 53.050 0.104 0.000 0.855 251 N CB 0.304 38.853 38.487 0.104 0.000 0.974 251 N HN 0.125 nan 8.380 nan 0.000 0.482 252 L N 1.056 122.366 121.223 0.145 0.000 2.452 252 L HA 0.113 4.453 4.340 -0.001 0.000 0.267 252 L C 1.497 178.413 176.870 0.077 0.000 1.188 252 L CA 0.033 54.953 54.840 0.134 0.000 0.821 252 L CB 0.400 42.496 42.059 0.063 0.000 1.102 252 L HN 0.103 nan 8.230 nan 0.000 0.470 253 T N -1.269 113.325 114.554 0.067 0.000 2.766 253 T HA 0.119 4.469 4.350 -0.001 0.000 0.295 253 T C 1.142 175.849 174.700 0.011 0.000 1.024 253 T CA -0.331 61.791 62.100 0.037 0.000 1.018 253 T CB 0.485 69.374 68.868 0.034 0.000 1.002 253 T HN 0.597 nan 8.240 nan 0.000 0.532 254 K N 0.322 120.723 120.400 0.002 0.000 2.057 254 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 254 K C 2.392 178.974 176.600 -0.030 0.000 1.049 254 K CA 1.487 57.765 56.287 -0.015 0.000 0.931 254 K CB -0.202 32.290 32.500 -0.013 0.000 0.714 254 K HN 0.712 nan 8.250 nan 0.000 0.440 255 K N 0.591 120.978 120.400 -0.020 0.000 2.057 255 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 255 K C 2.079 178.658 176.600 -0.036 0.000 1.049 255 K CA 1.652 57.923 56.287 -0.027 0.000 0.931 255 K CB 0.054 32.546 32.500 -0.013 0.000 0.714 255 K HN 0.225 nan 8.250 nan 0.000 0.440 256 Q N -0.138 119.648 119.800 -0.023 0.000 2.124 256 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 256 Q C 2.176 178.101 176.000 -0.125 0.000 0.977 256 Q CA 1.482 57.261 55.803 -0.039 0.000 0.850 256 Q CB 0.035 28.782 28.738 0.016 0.000 0.901 256 Q HN 0.273 nan 8.270 nan 0.000 0.429 257 R N 0.267 120.693 120.500 -0.123 0.000 2.075 257 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 257 R C 2.283 178.481 176.300 -0.171 0.000 1.126 257 R CA 1.372 57.362 56.100 -0.183 0.000 0.963 257 R CB -0.062 30.174 30.300 -0.108 0.000 0.858 257 R HN 0.297 nan 8.270 nan 0.000 0.435 258 Q N -0.310 119.418 119.800 -0.119 0.000 2.084 258 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 258 Q C 2.243 178.176 176.000 -0.112 0.000 0.978 258 Q CA 1.782 57.516 55.803 -0.114 0.000 0.844 258 Q CB -0.112 28.573 28.738 -0.088 0.000 0.898 258 Q HN 0.196 nan 8.270 nan 0.000 0.426 259 S N 0.577 116.218 115.700 -0.098 0.000 2.356 259 S HA -0.138 4.332 4.470 -0.001 0.000 0.223 259 S C 1.872 176.434 174.600 -0.063 0.000 1.032 259 S CA 0.966 59.121 58.200 -0.074 0.000 1.005 259 S CB -0.247 62.927 63.200 -0.042 0.000 0.867 259 S HN 0.417 nan 8.310 nan 0.000 0.449 260 L N 1.394 122.539 121.223 -0.131 0.000 2.046 260 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 260 L C 2.656 179.484 176.870 -0.070 0.000 1.077 260 L CA 1.918 56.654 54.840 -0.173 0.000 0.747 260 L CB -0.440 41.353 42.059 -0.443 0.000 0.896 260 L HN 0.319 nan 8.230 nan 0.000 0.432 261 R N 0.104 120.546 120.500 -0.097 0.000 2.083 261 R HA -0.266 4.074 4.340 -0.001 0.000 0.237 261 R C 2.462 178.778 176.300 0.025 0.000 1.137 261 R CA 2.182 58.256 56.100 -0.043 0.000 0.951 261 R CB -0.284 29.853 30.300 -0.272 0.000 0.851 261 R HN 0.370 nan 8.270 nan 0.000 0.434 262 K N 0.095 120.485 120.400 -0.017 0.000 2.026 262 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 262 K C 2.119 178.791 176.600 0.120 0.000 1.048 262 K CA 1.866 58.165 56.287 0.020 0.000 0.929 262 K CB -0.067 32.406 32.500 -0.045 0.000 0.713 262 K HN 0.208 nan 8.250 nan 0.000 0.439 263 M N 0.376 120.062 119.600 0.144 0.000 2.117 263 M HA -0.160 4.320 4.480 -0.001 0.000 0.262 263 M C 2.161 178.555 176.300 0.157 0.000 1.065 263 M CA 1.272 56.685 55.300 0.187 0.000 1.114 263 M CB -0.104 32.587 32.600 0.152 0.000 1.361 263 M HN 0.018 nan 8.290 nan 0.000 0.408 264 V N 0.736 120.767 119.914 0.196 0.000 2.343 264 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 264 V C 2.194 178.434 176.094 0.244 0.000 1.051 264 V CA 1.744 64.196 62.300 0.253 0.000 1.036 264 V CB -0.526 31.551 31.823 0.425 0.000 0.654 264 V HN 0.409 nan 8.190 nan 0.000 0.451 265 I N 0.083 120.815 120.570 0.271 0.000 2.179 265 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 265 I C 2.310 178.508 176.117 0.135 0.000 1.088 265 I CA 1.722 63.147 61.300 0.208 0.000 1.357 265 I CB -0.525 37.563 38.000 0.146 0.000 1.051 265 I HN 0.301 nan 8.210 nan 0.000 0.409 266 D N 0.834 121.311 120.400 0.128 0.000 2.149 266 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 266 D C 2.205 178.548 176.300 0.070 0.000 0.990 266 D CA 1.437 55.499 54.000 0.104 0.000 0.839 266 D CB -0.179 40.707 40.800 0.143 0.000 0.948 266 D HN 0.359 nan 8.370 nan 0.000 0.460 267 I N 0.026 120.639 120.570 0.073 0.000 2.233 267 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 267 I C 2.355 178.506 176.117 0.057 0.000 1.093 267 I CA 0.490 61.815 61.300 0.041 0.000 1.380 267 I CB -0.030 37.987 38.000 0.027 0.000 1.067 267 I HN -0.125 nan 8.210 nan 0.000 0.413 268 V N 0.960 120.927 119.914 0.089 0.000 2.427 268 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 268 V C 2.339 178.493 176.094 0.100 0.000 1.051 268 V CA 1.455 63.824 62.300 0.114 0.000 1.048 268 V CB -0.458 31.442 31.823 0.127 0.000 0.666 268 V HN 0.368 nan 8.190 nan 0.000 0.456 269 L N 0.270 121.536 121.223 0.072 0.000 2.191 269 L HA -0.118 4.222 4.340 -0.001 0.000 0.212 269 L C 2.525 179.414 176.870 0.032 0.000 1.103 269 L CA 1.348 56.214 54.840 0.043 0.000 0.769 269 L CB -0.628 41.451 42.059 0.033 0.000 0.908 269 L HN 0.376 nan 8.230 nan 0.000 0.438 270 A N -0.324 122.511 122.820 0.024 0.000 2.209 270 A HA -0.106 4.213 4.320 -0.001 0.000 0.212 270 A C 2.229 179.792 177.584 -0.034 0.000 1.158 270 A CA 1.419 53.443 52.037 -0.022 0.000 0.742 270 A CB -0.667 18.310 19.000 -0.038 0.000 0.790 270 A HN 0.508 nan 8.150 nan 0.000 0.472 271 T N -2.350 112.241 114.554 0.062 0.000 3.085 271 T HA -0.019 4.330 4.350 -0.001 0.000 0.263 271 T C 0.625 175.422 174.700 0.162 0.000 1.127 271 T CA 0.409 62.602 62.100 0.156 0.000 1.103 271 T CB -0.423 68.603 68.868 0.263 0.000 0.921 271 T HN 0.339 nan 8.240 nan 0.000 0.510 272 D N 1.350 121.809 120.400 0.097 0.000 2.434 272 D HA 0.004 4.643 4.640 -0.001 0.000 0.252 272 D C 1.173 177.530 176.300 0.094 0.000 1.185 272 D CA -0.233 53.820 54.000 0.089 0.000 0.886 272 D CB 0.670 41.497 40.800 0.045 0.000 1.148 272 D HN -0.021 nan 8.370 nan 0.000 0.483 273 M N 2.746 122.429 119.600 0.139 0.000 2.358 273 M HA -0.154 4.325 4.480 -0.001 0.000 0.264 273 M C 2.035 178.424 176.300 0.148 0.000 1.064 273 M CA 0.789 56.195 55.300 0.175 0.000 1.093 273 M CB -1.203 31.502 32.600 0.174 0.000 1.401 273 M HN 0.547 nan 8.290 nan 0.000 0.440 274 S N -0.109 115.649 115.700 0.096 0.000 2.442 274 S HA -0.126 4.343 4.470 -0.001 0.000 0.236 274 S C 1.638 176.276 174.600 0.063 0.000 1.007 274 S CA 0.932 59.177 58.200 0.075 0.000 0.965 274 S CB -0.298 62.931 63.200 0.049 0.000 0.773 274 S HN 0.502 nan 8.310 nan 0.000 0.504 275 K N -0.309 120.117 120.400 0.043 0.000 2.374 275 K HA 0.181 4.500 4.320 -0.001 0.000 0.196 275 K C 1.592 178.174 176.600 -0.029 0.000 1.023 275 K CA 0.349 56.634 56.287 -0.003 0.000 1.103 275 K CB -0.082 32.396 32.500 -0.036 0.000 0.848 275 K HN 0.548 nan 8.250 nan 0.000 0.528 276 H N 1.356 120.395 119.070 -0.052 0.000 2.289 276 H HA -0.117 4.438 4.556 -0.001 0.000 0.296 276 H C 1.822 177.173 175.328 0.038 0.000 1.091 276 H CA 1.943 57.982 56.048 -0.014 0.000 1.274 276 H CB 0.176 30.042 29.762 0.173 0.000 1.364 276 H HN -0.037 nan 8.280 nan 0.000 0.490 277 M N 0.371 119.885 119.600 -0.144 0.000 2.117 277 M HA -0.147 4.333 4.480 -0.001 0.000 0.262 277 M C 1.869 178.089 176.300 -0.134 0.000 1.065 277 M CA 1.174 56.371 55.300 -0.171 0.000 1.114 277 M CB -0.921 31.675 32.600 -0.007 0.000 1.361 277 M HN 0.376 nan 8.290 nan 0.000 0.408 278 N N 0.489 119.140 118.700 -0.082 0.000 2.188 278 N HA -0.020 4.719 4.740 -0.001 0.000 0.184 278 N C 1.908 177.373 175.510 -0.075 0.000 1.018 278 N CA 0.918 53.933 53.050 -0.059 0.000 0.858 278 N CB -0.314 38.153 38.487 -0.034 0.000 0.989 278 N HN 0.338 nan 8.380 nan 0.000 0.426 279 L N 0.047 121.203 121.223 -0.111 0.000 2.017 279 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 279 L C 2.166 178.988 176.870 -0.079 0.000 1.073 279 L CA 0.696 55.477 54.840 -0.099 0.000 0.745 279 L CB -0.340 41.628 42.059 -0.151 0.000 0.894 279 L HN 0.156 nan 8.230 nan 0.000 0.432 280 L N 0.065 121.201 121.223 -0.145 0.000 2.046 280 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 280 L C 2.595 179.433 176.870 -0.054 0.000 1.077 280 L CA 2.023 56.798 54.840 -0.108 0.000 0.747 280 L CB -0.762 41.162 42.059 -0.226 0.000 0.896 280 L HN 0.150 nan 8.230 nan 0.000 0.432 281 A N -0.867 121.917 122.820 -0.060 0.000 1.902 281 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 281 A C 1.971 179.544 177.584 -0.019 0.000 1.181 281 A CA 1.913 53.933 52.037 -0.029 0.000 0.623 281 A CB -0.776 18.208 19.000 -0.026 0.000 0.818 281 A HN 0.520 nan 8.150 nan 0.000 0.443 282 D N -0.681 119.706 120.400 -0.022 0.000 2.183 282 D HA -0.073 4.566 4.640 -0.001 0.000 0.203 282 D C 1.778 178.074 176.300 -0.006 0.000 0.969 282 D CA 0.784 54.776 54.000 -0.012 0.000 0.842 282 D CB -0.317 40.476 40.800 -0.013 0.000 0.957 282 D HN 0.325 nan 8.370 nan 0.000 0.484 283 L N 1.115 122.339 121.223 0.001 0.000 2.046 283 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 283 L C 1.867 178.738 176.870 0.002 0.000 1.077 283 L CA 1.777 56.627 54.840 0.017 0.000 0.747 283 L CB -0.207 41.882 42.059 0.050 0.000 0.896 283 L HN -0.148 nan 8.230 nan 0.000 0.432 284 K N -1.556 118.845 120.400 0.002 0.000 2.057 284 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 284 K C 1.921 178.516 176.600 -0.008 0.000 1.050 284 K CA 1.740 58.027 56.287 0.000 0.000 0.935 284 K CB -0.333 32.170 32.500 0.006 0.000 0.715 284 K HN 0.328 nan 8.250 nan 0.000 0.439 285 T N 1.565 116.113 114.554 -0.009 0.000 2.746 285 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 285 T C 1.708 176.397 174.700 -0.018 0.000 1.039 285 T CA 1.441 63.534 62.100 -0.011 0.000 1.142 285 T CB -0.102 68.761 68.868 -0.009 0.000 0.866 285 T HN 0.277 nan 8.240 nan 0.000 0.444 286 M N 0.783 120.370 119.600 -0.020 0.000 2.175 286 M HA -0.075 4.405 4.480 -0.001 0.000 0.264 286 M C 2.093 178.367 176.300 -0.044 0.000 1.063 286 M CA 1.375 56.657 55.300 -0.030 0.000 1.119 286 M CB -0.231 32.350 32.600 -0.030 0.000 1.377 286 M HN 0.056 nan 8.290 nan 0.000 0.415 287 V N 1.021 120.909 119.914 -0.043 0.000 2.407 287 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 287 V C 1.953 178.019 176.094 -0.046 0.000 1.055 287 V CA 2.208 64.476 62.300 -0.054 0.000 1.049 287 V CB -0.793 31.004 31.823 -0.043 0.000 0.662 287 V HN 0.557 nan 8.190 nan 0.000 0.455 288 E N 0.058 120.238 120.200 -0.033 0.000 2.208 288 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 288 E C 1.865 178.446 176.600 -0.032 0.000 0.988 288 E CA 1.531 57.914 56.400 -0.030 0.000 0.828 288 E CB -0.074 29.614 29.700 -0.020 0.000 0.763 288 E HN 0.772 nan 8.360 nan 0.000 0.478 289 T N -1.061 113.474 114.554 -0.032 0.000 3.129 289 T HA 0.122 4.471 4.350 -0.001 0.000 0.267 289 T C 0.387 175.063 174.700 -0.039 0.000 1.018 289 T CA -0.604 61.477 62.100 -0.031 0.000 0.903 289 T CB -0.085 68.768 68.868 -0.025 0.000 1.067 289 T HN -0.039 nan 8.240 nan 0.000 0.549 290 K N 1.825 122.196 120.400 -0.049 0.000 2.485 290 K HA 0.121 4.440 4.320 -0.001 0.000 0.277 290 K C -0.812 175.753 176.600 -0.057 0.000 0.990 290 K CA 0.066 56.317 56.287 -0.060 0.000 0.994 290 K CB 0.399 32.854 32.500 -0.075 0.000 0.906 290 K HN 0.115 nan 8.250 nan 0.000 0.488 291 K N 2.992 123.355 120.400 -0.060 0.000 2.292 291 K HA 0.352 4.671 4.320 -0.001 0.000 0.257 291 K C -1.099 175.462 176.600 -0.066 0.000 0.940 291 K CA -0.858 55.395 56.287 -0.056 0.000 0.811 291 K CB 2.084 34.554 32.500 -0.049 0.000 1.120 291 K HN 0.562 nan 8.250 nan 0.000 0.428 292 V N -1.234 118.643 119.914 -0.061 0.000 3.130 292 V HA 0.625 4.744 4.120 -0.001 0.000 0.310 292 V C 0.159 176.221 176.094 -0.053 0.000 1.158 292 V CA -0.972 61.290 62.300 -0.064 0.000 1.029 292 V CB 1.475 33.259 31.823 -0.065 0.000 1.057 292 V HN 0.878 nan 8.190 nan 0.000 0.436 293 T N -0.537 113.985 114.554 -0.053 0.000 2.729 293 T HA 0.256 4.606 4.350 -0.001 0.000 0.298 293 T C 1.413 176.090 174.700 -0.038 0.000 1.013 293 T CA 0.393 62.466 62.100 -0.044 0.000 0.957 293 T CB 0.716 69.557 68.868 -0.044 0.000 1.130 293 T HN 1.713 nan 8.240 nan 0.000 0.526 294 S N -0.449 115.232 115.700 -0.032 0.000 2.474 294 S HA -0.049 4.420 4.470 -0.001 0.000 0.235 294 S C 1.728 176.313 174.600 -0.025 0.000 0.997 294 S CA 0.623 58.807 58.200 -0.027 0.000 0.949 294 S CB -0.706 62.481 63.200 -0.023 0.000 0.766 294 S HN 0.627 nan 8.310 nan 0.000 0.517 295 S N 0.597 116.280 115.700 -0.027 0.000 2.605 295 S HA 0.483 4.952 4.470 -0.001 0.000 0.217 295 S C 1.317 175.901 174.600 -0.027 0.000 0.958 295 S CA 0.191 58.376 58.200 -0.024 0.000 0.919 295 S CB 0.099 63.284 63.200 -0.025 0.000 0.780 295 S HN 1.014 nan 8.310 nan 0.000 0.507 296 G N 1.335 110.115 108.800 -0.034 0.000 2.143 296 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.248 296 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.248 296 G C 0.062 174.928 174.900 -0.055 0.000 0.991 296 G CA 0.024 45.101 45.100 -0.039 0.000 0.689 296 G HN 0.416 nan 8.290 nan 0.000 0.522 297 V N 1.599 121.477 119.914 -0.060 0.000 2.583 297 V HA 0.405 4.524 4.120 -0.001 0.000 0.287 297 V C 1.397 177.434 176.094 -0.095 0.000 1.051 297 V CA -0.593 61.661 62.300 -0.077 0.000 1.010 297 V CB 1.564 33.345 31.823 -0.070 0.000 0.988 297 V HN 0.338 nan 8.190 nan 0.000 0.478 298 L N 5.542 126.692 121.223 -0.123 0.000 2.453 298 L HA 0.261 4.600 4.340 -0.001 0.000 0.272 298 L C -0.258 176.526 176.870 -0.143 0.000 1.182 298 L CA 0.009 54.766 54.840 -0.138 0.000 0.858 298 L CB 0.473 42.431 42.059 -0.169 0.000 1.120 298 L HN 0.468 nan 8.230 nan 0.000 0.474 299 L N 6.173 127.326 121.223 -0.117 0.000 2.277 299 L HA 0.453 4.793 4.340 -0.001 0.000 0.284 299 L C -0.647 176.162 176.870 -0.103 0.000 1.028 299 L CA -0.236 54.541 54.840 -0.105 0.000 0.835 299 L CB 0.906 42.920 42.059 -0.076 0.000 1.215 299 L HN 0.460 nan 8.230 nan 0.000 0.425 300 L N 2.987 124.135 121.223 -0.124 0.000 2.342 300 L HA 0.335 4.674 4.340 -0.001 0.000 0.276 300 L C 0.170 176.998 176.870 -0.070 0.000 0.997 300 L CA -0.297 54.483 54.840 -0.100 0.000 0.838 300 L CB 2.084 44.060 42.059 -0.138 0.000 1.224 300 L HN 0.438 nan 8.230 nan 0.000 0.416 301 D N 1.584 121.962 120.400 -0.035 0.000 2.290 301 D HA -0.041 4.599 4.640 -0.001 0.000 0.224 301 D C 0.635 176.948 176.300 0.021 0.000 0.967 301 D CA 0.786 54.779 54.000 -0.012 0.000 0.893 301 D CB 0.476 41.271 40.800 -0.009 0.000 1.037 301 D HN 0.661 nan 8.370 nan 0.000 0.477 302 N N -1.145 117.573 118.700 0.030 0.000 2.463 302 N HA 0.034 4.774 4.740 -0.001 0.000 0.270 302 N C 0.516 176.086 175.510 0.101 0.000 1.205 302 N CA -0.566 52.528 53.050 0.072 0.000 0.974 302 N CB 0.091 38.618 38.487 0.066 0.000 1.197 302 N HN 0.024 nan 8.380 nan 0.000 0.504 303 Y N 0.714 121.033 120.300 0.032 0.000 2.165 303 Y HA -0.245 4.304 4.550 -0.001 0.000 0.286 303 Y C 2.566 178.495 175.900 0.048 0.000 1.155 303 Y CA 2.269 60.395 58.100 0.045 0.000 1.164 303 Y CB -0.620 37.860 38.460 0.033 0.000 0.978 303 Y HN 0.694 nan 8.280 nan 0.000 0.513 304 S N -0.241 115.506 115.700 0.079 0.000 2.365 304 S HA -0.227 4.243 4.470 -0.001 0.000 0.225 304 S C 1.732 176.292 174.600 -0.067 0.000 1.039 304 S CA 2.023 60.227 58.200 0.005 0.000 1.033 304 S CB -0.490 62.746 63.200 0.059 0.000 0.887 304 S HN 0.627 nan 8.310 nan 0.000 0.447 305 D N 0.375 120.753 120.400 -0.037 0.000 2.162 305 D HA 0.029 4.669 4.640 -0.001 0.000 0.203 305 D C 2.325 178.614 176.300 -0.019 0.000 0.967 305 D CA 0.748 54.733 54.000 -0.026 0.000 0.840 305 D CB -0.285 40.506 40.800 -0.015 0.000 0.972 305 D HN 0.418 nan 8.370 nan 0.000 0.482 306 R N 0.150 120.631 120.500 -0.032 0.000 2.073 306 R HA -0.063 4.276 4.340 -0.001 0.000 0.234 306 R C 2.243 178.544 176.300 0.002 0.000 1.134 306 R CA 0.632 56.782 56.100 0.083 0.000 0.952 306 R CB -0.274 30.088 30.300 0.104 0.000 0.850 306 R HN 0.104 nan 8.270 nan 0.000 0.433 307 I N 1.279 121.665 120.570 -0.306 0.000 2.439 307 I HA -0.233 3.937 4.170 -0.001 0.000 0.251 307 I C 2.489 178.520 176.117 -0.144 0.000 1.139 307 I CA 1.356 62.453 61.300 -0.339 0.000 1.438 307 I CB -0.294 37.284 38.000 -0.703 0.000 1.085 307 I HN 0.187 nan 8.210 nan 0.000 0.427 308 Q N 0.057 119.799 119.800 -0.096 0.000 2.084 308 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 308 Q C 2.094 178.118 176.000 0.040 0.000 0.978 308 Q CA 2.262 58.051 55.803 -0.024 0.000 0.844 308 Q CB -0.089 28.640 28.738 -0.015 0.000 0.898 308 Q HN 0.406 nan 8.270 nan 0.000 0.426 309 V N 1.218 121.188 119.914 0.093 0.000 2.453 309 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 309 V C 2.409 178.609 176.094 0.177 0.000 1.048 309 V CA 1.226 63.654 62.300 0.214 0.000 1.049 309 V CB -0.436 31.567 31.823 0.300 0.000 0.672 309 V HN 0.341 nan 8.190 nan 0.000 0.457 310 L N -0.699 120.527 121.223 0.005 0.000 2.093 310 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 310 L C 2.665 179.488 176.870 -0.078 0.000 1.085 310 L CA 1.486 56.239 54.840 -0.146 0.000 0.755 310 L CB -0.547 41.348 42.059 -0.274 0.000 0.904 310 L HN 0.348 nan 8.230 nan 0.000 0.435 311 Q N -0.163 119.610 119.800 -0.044 0.000 2.030 311 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 311 Q C 2.055 178.048 176.000 -0.011 0.000 0.986 311 Q CA 1.560 57.345 55.803 -0.030 0.000 0.843 311 Q CB -0.133 28.587 28.738 -0.030 0.000 0.904 311 Q HN 0.473 nan 8.270 nan 0.000 0.420 312 N N 0.260 118.975 118.700 0.026 0.000 2.244 312 N HA -0.136 4.604 4.740 -0.001 0.000 0.183 312 N C 1.681 177.083 175.510 -0.180 0.000 1.016 312 N CA 0.900 53.975 53.050 0.042 0.000 0.866 312 N CB -0.106 38.477 38.487 0.159 0.000 0.980 312 N HN 0.294 nan 8.380 nan 0.000 0.430 313 M N 0.587 120.060 119.600 -0.212 0.000 2.067 313 M HA -0.125 4.355 4.480 -0.001 0.000 0.260 313 M C 1.738 177.808 176.300 -0.383 0.000 1.069 313 M CA 1.397 56.376 55.300 -0.535 0.000 1.117 313 M CB 0.050 32.520 32.600 -0.216 0.000 1.334 313 M HN -0.150 nan 8.290 nan 0.000 0.407 314 V N -0.215 119.577 119.914 -0.202 0.000 2.515 314 V HA -0.253 3.866 4.120 -0.001 0.000 0.250 314 V C 2.327 178.345 176.094 -0.128 0.000 1.058 314 V CA 2.099 64.298 62.300 -0.169 0.000 1.064 314 V CB -1.270 30.473 31.823 -0.133 0.000 0.675 314 V HN 0.598 nan 8.190 nan 0.000 0.461 315 H N -0.318 118.639 119.070 -0.188 0.000 2.353 315 H HA -0.173 4.382 4.556 -0.001 0.000 0.300 315 H C 2.261 177.476 175.328 -0.189 0.000 1.090 315 H CA 2.151 58.123 56.048 -0.126 0.000 1.327 315 H CB -0.602 29.115 29.762 -0.075 0.000 1.383 315 H HN 0.395 nan 8.280 nan 0.000 0.508 316 C N 0.340 119.370 119.300 -0.451 0.000 2.429 316 C HA -0.033 4.427 4.460 -0.001 0.000 0.277 316 C C 3.115 177.995 174.990 -0.183 0.000 1.262 316 C CA 1.058 59.646 59.018 -0.717 0.000 1.733 316 C CB -1.359 25.494 27.740 -1.478 0.000 2.010 316 C HN 0.778 nan 8.230 nan 0.000 0.483 317 A N 0.171 122.906 122.820 -0.142 0.000 1.902 317 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 317 A C 1.898 179.444 177.584 -0.062 0.000 1.181 317 A CA 2.264 54.291 52.037 -0.016 0.000 0.623 317 A CB -0.708 18.229 19.000 -0.105 0.000 0.818 317 A HN 0.544 nan 8.150 nan 0.000 0.443 318 D N -0.283 120.064 120.400 -0.089 0.000 2.149 318 D HA -0.074 4.565 4.640 -0.001 0.000 0.198 318 D C 1.146 177.501 176.300 0.093 0.000 0.990 318 D CA 0.942 54.966 54.000 0.040 0.000 0.839 318 D CB -0.118 40.743 40.800 0.102 0.000 0.948 318 D HN 0.399 nan 8.370 nan 0.000 0.460 319 L N 0.352 121.582 121.223 0.012 0.000 2.912 319 L HA 0.158 4.497 4.340 -0.001 0.000 0.240 319 L C 1.413 178.414 176.870 0.218 0.000 1.262 319 L CA -0.078 54.800 54.840 0.063 0.000 1.058 319 L CB 0.237 42.218 42.059 -0.131 0.000 1.383 319 L HN -0.022 nan 8.230 nan 0.000 0.512 320 S N -3.174 112.628 115.700 0.170 0.000 2.548 320 S HA -0.006 4.463 4.470 -0.001 0.000 0.215 320 S C 1.253 175.798 174.600 -0.092 0.000 0.976 320 S CA -0.064 58.237 58.200 0.168 0.000 0.908 320 S CB -0.243 63.066 63.200 0.182 0.000 0.781 320 S HN 0.506 nan 8.310 nan 0.000 0.519 321 N N 3.129 121.753 118.700 -0.127 0.000 2.061 321 N HA -0.070 4.669 4.740 -0.001 0.000 0.193 321 N C -1.314 174.012 175.510 -0.307 0.000 1.030 321 N CA 1.597 54.572 53.050 -0.125 0.000 0.856 321 N CB -1.002 37.508 38.487 0.038 0.000 1.023 321 N HN 0.422 nan 8.380 nan 0.000 0.424 322 P HA -0.066 nan 4.420 nan 0.000 0.230 322 P C 0.899 177.831 177.300 -0.612 0.000 1.158 322 P CA 1.164 63.472 63.100 -1.320 0.000 0.769 322 P CB -0.047 31.163 31.700 -0.816 0.000 0.807 323 T N -5.054 109.273 114.554 -0.379 0.000 3.086 323 T HA 0.153 4.503 4.350 -0.001 0.000 0.250 323 T C 0.801 175.517 174.700 0.027 0.000 1.074 323 T CA -0.112 61.841 62.100 -0.245 0.000 0.988 323 T CB -0.263 68.311 68.868 -0.490 0.000 0.988 323 T HN -0.156 nan 8.240 nan 0.000 0.530 324 K N 2.016 122.399 120.400 -0.029 0.000 2.090 324 K HA 0.465 4.785 4.320 -0.001 0.000 0.249 324 K C -2.832 173.820 176.600 0.087 0.000 0.995 324 K CA -2.795 53.498 56.287 0.010 0.000 0.914 324 K CB 0.357 32.845 32.500 -0.020 0.000 1.057 324 K HN 0.012 nan 8.250 nan 0.000 0.462 325 P HA -0.098 nan 4.420 nan 0.000 0.263 325 P C 0.952 178.294 177.300 0.070 0.000 1.175 325 P CA 0.027 63.163 63.100 0.060 0.000 0.761 325 P CB 0.355 32.078 31.700 0.038 0.000 0.794 326 L N 4.085 125.317 121.223 0.016 0.000 2.051 326 L HA -0.269 4.071 4.340 -0.001 0.000 0.214 326 L C 2.301 179.105 176.870 -0.110 0.000 1.076 326 L CA 2.000 56.811 54.840 -0.049 0.000 0.758 326 L CB -1.077 40.790 42.059 -0.320 0.000 0.890 326 L HN 0.457 nan 8.230 nan 0.000 0.433 327 Q N -1.077 118.638 119.800 -0.142 0.000 2.135 327 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 327 Q C 2.236 178.162 176.000 -0.124 0.000 0.981 327 Q CA 2.038 57.739 55.803 -0.169 0.000 0.856 327 Q CB -0.125 28.509 28.738 -0.174 0.000 0.902 327 Q HN 0.627 nan 8.270 nan 0.000 0.425 328 L N -0.753 120.465 121.223 -0.009 0.000 2.044 328 L HA -0.168 4.172 4.340 -0.001 0.000 0.205 328 L C 2.443 179.434 176.870 0.202 0.000 1.075 328 L CA 0.987 55.875 54.840 0.080 0.000 0.747 328 L CB -0.733 41.449 42.059 0.204 0.000 0.903 328 L HN 0.329 nan 8.230 nan 0.000 0.435 329 Y N 1.641 122.049 120.300 0.180 0.000 2.114 329 Y HA -0.285 4.264 4.550 -0.001 0.000 0.282 329 Y C 2.692 178.736 175.900 0.240 0.000 1.165 329 Y CA 1.528 59.810 58.100 0.305 0.000 1.148 329 Y CB -0.546 38.060 38.460 0.243 0.000 0.972 329 Y HN 0.035 nan 8.280 nan 0.000 0.504 330 R N -0.147 120.378 120.500 0.042 0.000 2.105 330 R HA -0.204 4.135 4.340 -0.001 0.000 0.239 330 R C 2.358 178.603 176.300 -0.092 0.000 1.135 330 R CA 1.849 57.900 56.100 -0.083 0.000 0.967 330 R CB -0.338 29.853 30.300 -0.182 0.000 0.861 330 R HN 0.536 nan 8.270 nan 0.000 0.442 331 Q N -0.832 118.837 119.800 -0.219 0.000 2.119 331 Q HA -0.181 4.158 4.340 -0.001 0.000 0.201 331 Q C 1.808 177.645 176.000 -0.272 0.000 0.972 331 Q CA 1.496 57.025 55.803 -0.457 0.000 0.847 331 Q CB -0.096 28.022 28.738 -1.033 0.000 0.903 331 Q HN 0.481 nan 8.270 nan 0.000 0.433 332 W N 0.342 121.716 121.300 0.122 0.000 2.358 332 W HA -0.153 4.507 4.660 -0.001 0.000 0.303 332 W C 2.425 179.028 176.519 0.141 0.000 1.208 332 W CA 1.029 58.523 57.345 0.247 0.000 1.274 332 W CB -0.246 29.433 29.460 0.365 0.000 1.138 332 W HN 0.073 nan 8.180 nan 0.000 0.515 333 T N -0.025 114.698 114.554 0.283 0.000 2.746 333 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 333 T C 1.058 175.731 174.700 -0.045 0.000 1.039 333 T CA 1.747 63.886 62.100 0.065 0.000 1.142 333 T CB -0.500 68.374 68.868 0.011 0.000 0.866 333 T HN 0.022 nan 8.240 nan 0.000 0.444 334 D N 0.881 121.258 120.400 -0.039 0.000 2.123 334 D HA -0.044 4.595 4.640 -0.001 0.000 0.196 334 D C 2.412 178.651 176.300 -0.103 0.000 0.992 334 D CA 1.007 54.956 54.000 -0.086 0.000 0.833 334 D CB -0.174 40.560 40.800 -0.110 0.000 0.954 334 D HN 0.337 nan 8.370 nan 0.000 0.455 335 R N -0.181 120.299 120.500 -0.033 0.000 2.066 335 R HA -0.038 4.302 4.340 -0.001 0.000 0.232 335 R C 2.350 178.610 176.300 -0.068 0.000 1.131 335 R CA 0.511 56.623 56.100 0.021 0.000 0.955 335 R CB -0.340 30.067 30.300 0.178 0.000 0.851 335 R HN 0.130 nan 8.270 nan 0.000 0.432 336 I N 0.599 121.064 120.570 -0.175 0.000 2.286 336 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 336 I C 1.883 177.484 176.117 -0.859 0.000 1.115 336 I CA 1.463 62.327 61.300 -0.726 0.000 1.392 336 I CB 0.029 37.381 38.000 -1.081 0.000 1.065 336 I HN 0.117 nan 8.210 nan 0.000 0.418 337 M N -0.387 118.828 119.600 -0.642 0.000 2.175 337 M HA -0.191 4.288 4.480 -0.001 0.000 0.264 337 M C 2.218 178.031 176.300 -0.812 0.000 1.063 337 M CA 1.461 56.269 55.300 -0.821 0.000 1.119 337 M CB -1.504 30.670 32.600 -0.710 0.000 1.377 337 M HN 0.367 nan 8.290 nan 0.000 0.415 338 E N 0.331 120.296 120.200 -0.391 0.000 2.077 338 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 338 E C 1.976 178.531 176.600 -0.074 0.000 0.989 338 E CA 1.494 57.809 56.400 -0.142 0.000 0.800 338 E CB 0.034 29.701 29.700 -0.055 0.000 0.746 338 E HN 0.594 nan 8.360 nan 0.000 0.452 339 E N -0.660 119.469 120.200 -0.119 0.000 2.051 339 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 339 E C 1.886 178.549 176.600 0.105 0.000 0.991 339 E CA 1.081 57.470 56.400 -0.019 0.000 0.799 339 E CB -0.115 29.559 29.700 -0.044 0.000 0.748 339 E HN 0.234 nan 8.360 nan 0.000 0.449 340 F N 0.229 120.073 119.950 -0.177 0.000 2.095 340 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 340 F C 2.173 177.985 175.800 0.021 0.000 1.104 340 F CA 0.853 58.772 58.000 -0.135 0.000 1.232 340 F CB -1.061 37.799 39.000 -0.233 0.000 0.987 340 F HN 0.123 nan 8.300 nan 0.000 0.475 341 F N 0.447 120.478 119.950 0.136 0.000 2.171 341 F HA -0.152 4.375 4.527 -0.001 0.000 0.300 341 F C 2.445 178.252 175.800 0.013 0.000 1.090 341 F CA 0.876 58.899 58.000 0.039 0.000 1.293 341 F CB -1.378 37.620 39.000 -0.004 0.000 1.013 341 F HN -0.034 nan 8.300 nan 0.000 0.486 342 R N -0.133 120.487 120.500 0.200 0.000 2.092 342 R HA -0.180 4.159 4.340 -0.001 0.000 0.231 342 R C 2.203 178.526 176.300 0.039 0.000 1.119 342 R CA 1.301 57.459 56.100 0.097 0.000 0.970 342 R CB -0.485 29.854 30.300 0.065 0.000 0.864 342 R HN 0.382 nan 8.270 nan 0.000 0.440 343 Q N 0.038 119.845 119.800 0.011 0.000 2.079 343 Q HA -0.115 4.224 4.340 -0.001 0.000 0.200 343 Q C 1.986 177.989 176.000 0.005 0.000 0.974 343 Q CA 1.759 57.492 55.803 -0.116 0.000 0.840 343 Q CB -0.191 28.448 28.738 -0.165 0.000 0.898 343 Q HN 0.402 nan 8.270 nan 0.000 0.430 344 G N 0.452 109.300 108.800 0.079 0.000 2.432 344 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 344 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 344 G C 0.910 175.863 174.900 0.088 0.000 1.135 344 G CA 0.983 46.142 45.100 0.098 0.000 0.767 344 G HN 0.378 nan 8.290 nan 0.000 0.550 345 D N 0.384 120.830 120.400 0.077 0.000 2.144 345 D HA -0.024 4.616 4.640 -0.001 0.000 0.200 345 D C 2.695 179.047 176.300 0.086 0.000 0.978 345 D CA 0.556 54.597 54.000 0.068 0.000 0.833 345 D CB -0.150 40.683 40.800 0.056 0.000 0.961 345 D HN 0.252 nan 8.370 nan 0.000 0.470 346 R N 0.511 121.069 120.500 0.097 0.000 2.075 346 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 346 R C 2.198 178.629 176.300 0.219 0.000 1.126 346 R CA 0.876 57.069 56.100 0.154 0.000 0.963 346 R CB -0.035 30.357 30.300 0.153 0.000 0.858 346 R HN 0.266 nan 8.270 nan 0.000 0.435 347 E N 0.146 120.494 120.200 0.245 0.000 2.077 347 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 347 E C 2.058 178.728 176.600 0.116 0.000 0.989 347 E CA 0.886 57.412 56.400 0.210 0.000 0.800 347 E CB -0.038 29.783 29.700 0.201 0.000 0.746 347 E HN 0.199 nan 8.360 nan 0.000 0.452 348 R N 1.361 121.920 120.500 0.100 0.000 2.081 348 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 348 R C 2.220 178.558 176.300 0.063 0.000 1.131 348 R CA 1.826 57.970 56.100 0.074 0.000 0.960 348 R CB -0.105 30.241 30.300 0.076 0.000 0.856 348 R HN 0.258 nan 8.270 nan 0.000 0.436 349 E N -0.304 119.939 120.200 0.071 0.000 2.427 349 E HA -0.137 4.213 4.350 -0.001 0.000 0.196 349 E C 1.338 177.969 176.600 0.052 0.000 1.028 349 E CA 0.482 56.917 56.400 0.058 0.000 0.864 349 E CB 0.068 29.805 29.700 0.060 0.000 0.813 349 E HN 0.282 nan 8.360 nan 0.000 0.514 350 R N -0.064 120.471 120.500 0.059 0.000 2.312 350 R HA 0.100 4.439 4.340 -0.001 0.000 0.205 350 R C 0.974 177.287 176.300 0.021 0.000 0.904 350 R CA 0.613 56.736 56.100 0.039 0.000 1.052 350 R CB 0.728 31.051 30.300 0.039 0.000 1.014 350 R HN 0.405 nan 8.270 nan 0.000 0.503 351 G N 1.571 110.388 108.800 0.028 0.000 2.143 351 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.249 351 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.249 351 G C 0.197 175.105 174.900 0.013 0.000 0.981 351 G CA 0.254 45.365 45.100 0.018 0.000 0.665 351 G HN 0.167 nan 8.290 nan 0.000 0.528 352 M N 0.149 119.761 119.600 0.019 0.000 2.247 352 M HA 0.444 4.924 4.480 -0.001 0.000 0.326 352 M C 0.653 176.968 176.300 0.025 0.000 1.134 352 M CA -0.429 54.878 55.300 0.011 0.000 1.136 352 M CB 0.714 33.315 32.600 0.002 0.000 1.454 352 M HN 0.264 nan 8.290 nan 0.000 0.467 353 E N 1.388 121.598 120.200 0.017 0.000 2.376 353 E HA 0.179 4.528 4.350 -0.001 0.000 0.266 353 E C -1.210 175.412 176.600 0.036 0.000 1.009 353 E CA -0.201 56.212 56.400 0.022 0.000 0.902 353 E CB 0.512 30.219 29.700 0.011 0.000 0.972 353 E HN 0.412 nan 8.360 nan 0.000 0.439 354 I N 3.955 124.549 120.570 0.041 0.000 2.471 354 I HA 0.016 4.186 4.170 -0.001 0.000 0.286 354 I C 0.462 176.598 176.117 0.031 0.000 1.079 354 I CA -0.148 61.182 61.300 0.050 0.000 1.398 354 I CB 1.122 39.154 38.000 0.053 0.000 1.403 354 I HN 0.467 nan 8.210 nan 0.000 0.530 355 S N 8.003 123.717 115.700 0.024 0.000 2.576 355 S HA 0.111 4.580 4.470 -0.001 0.000 0.272 355 S C -2.110 172.462 174.600 -0.046 0.000 1.352 355 S CA -0.810 57.376 58.200 -0.023 0.000 1.021 355 S CB -0.095 63.071 63.200 -0.058 0.000 0.887 355 S HN 0.447 nan 8.310 nan 0.000 0.542 356 P HA 0.069 nan 4.420 nan 0.000 0.262 356 P C 0.022 177.275 177.300 -0.077 0.000 1.182 356 P CA 0.302 63.371 63.100 -0.051 0.000 0.761 356 P CB 0.049 31.716 31.700 -0.054 0.000 0.795 357 M N 0.653 120.265 119.600 0.021 0.000 2.908 357 M HA -0.201 4.279 4.480 -0.001 0.000 0.191 357 M C 0.519 176.941 176.300 0.203 0.000 0.619 357 M CA 0.981 56.349 55.300 0.112 0.000 0.709 357 M CB -2.668 29.999 32.600 0.111 0.000 2.554 357 M HN 0.361 nan 8.290 nan 0.000 0.356 358 C N -0.432 118.948 119.300 0.134 0.000 2.906 358 C HA 0.244 4.703 4.460 -0.001 0.000 0.274 358 C C 0.971 176.128 174.990 0.277 0.000 1.257 358 C CA -0.386 58.769 59.018 0.228 0.000 1.695 358 C CB -0.353 27.415 27.740 0.047 0.000 1.958 358 C HN 0.515 nan 8.230 nan 0.000 0.619 359 D N 1.606 122.106 120.400 0.167 0.000 2.428 359 D HA 0.088 4.728 4.640 -0.001 0.000 0.221 359 D C 1.368 177.504 176.300 -0.274 0.000 1.123 359 D CA -0.022 53.972 54.000 -0.009 0.000 0.869 359 D CB 0.684 41.498 40.800 0.023 0.000 1.032 359 D HN 0.470 nan 8.370 nan 0.000 0.506 360 K N 3.339 123.290 120.400 -0.749 0.000 2.280 360 K HA -0.165 4.154 4.320 -0.001 0.000 0.202 360 K C 0.647 176.795 176.600 -0.754 0.000 1.047 360 K CA 1.000 56.453 56.287 -1.390 0.000 0.942 360 K CB -0.087 31.558 32.500 -1.426 0.000 0.739 360 K HN 0.445 nan 8.250 nan 0.000 0.457 361 H N 0.751 119.661 119.070 -0.266 0.000 2.548 361 H HA 0.159 4.715 4.556 -0.001 0.000 0.268 361 H C 0.094 175.368 175.328 -0.091 0.000 0.975 361 H CA 0.419 56.379 56.048 -0.146 0.000 1.195 361 H CB 0.268 29.972 29.762 -0.097 0.000 1.397 361 H HN 0.299 nan 8.280 nan 0.000 0.572 362 N N 0.673 119.372 118.700 -0.003 0.000 2.687 362 N HA 0.357 5.096 4.740 -0.001 0.000 0.275 362 N C -0.918 174.615 175.510 0.038 0.000 1.789 362 N CA 0.004 53.069 53.050 0.026 0.000 0.806 362 N CB 1.684 40.195 38.487 0.040 0.000 1.256 362 N HN 0.078 nan 8.380 nan 0.000 0.500 363 A N 0.116 122.961 122.820 0.042 0.000 2.355 363 A HA 0.762 5.082 4.320 -0.001 0.000 0.324 363 A C -0.164 177.489 177.584 0.115 0.000 1.117 363 A CA -0.517 51.597 52.037 0.129 0.000 0.785 363 A CB 1.159 20.321 19.000 0.269 0.000 1.254 363 A HN 0.100 nan 8.150 nan 0.000 0.453 364 S N 1.588 117.360 115.700 0.121 0.000 2.252 364 S HA 0.237 4.706 4.470 -0.001 0.000 0.187 364 S C 0.971 175.637 174.600 0.110 0.000 1.587 364 S CA -0.499 57.761 58.200 0.099 0.000 1.215 364 S CB 0.834 64.082 63.200 0.079 0.000 1.085 364 S HN 0.533 nan 8.310 nan 0.000 0.466 365 V N 2.216 122.205 119.914 0.126 0.000 2.332 365 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 365 V C 2.160 178.312 176.094 0.096 0.000 1.055 365 V CA 2.007 64.373 62.300 0.110 0.000 1.038 365 V CB -0.443 31.455 31.823 0.125 0.000 0.651 365 V HN 0.553 nan 8.190 nan 0.000 0.450 366 E N 0.109 120.392 120.200 0.138 0.000 2.046 366 E HA -0.148 4.201 4.350 -0.001 0.000 0.190 366 E C 2.234 178.909 176.600 0.125 0.000 0.982 366 E CA 1.041 57.560 56.400 0.199 0.000 0.800 366 E CB -0.299 29.510 29.700 0.182 0.000 0.756 366 E HN 0.530 nan 8.360 nan 0.000 0.449 367 K N 0.323 120.783 120.400 0.101 0.000 2.063 367 K HA -0.067 4.252 4.320 -0.001 0.000 0.208 367 K C 2.286 178.949 176.600 0.105 0.000 1.048 367 K CA 1.434 57.779 56.287 0.097 0.000 0.928 367 K CB -0.131 32.420 32.500 0.085 0.000 0.713 367 K HN -0.037 nan 8.250 nan 0.000 0.442 368 S N 0.905 116.661 115.700 0.093 0.000 2.383 368 S HA -0.120 4.350 4.470 -0.001 0.000 0.227 368 S C 1.863 176.532 174.600 0.116 0.000 1.026 368 S CA 0.951 59.211 58.200 0.100 0.000 0.981 368 S CB -0.089 63.156 63.200 0.075 0.000 0.818 368 S HN 0.251 nan 8.310 nan 0.000 0.472 369 Q N 0.800 120.621 119.800 0.036 0.000 2.079 369 Q HA 0.006 4.346 4.340 -0.001 0.000 0.200 369 Q C 2.446 178.523 176.000 0.128 0.000 0.974 369 Q CA 0.971 56.785 55.803 0.019 0.000 0.840 369 Q CB -0.807 27.646 28.738 -0.475 0.000 0.898 369 Q HN 0.430 nan 8.270 nan 0.000 0.430 370 V N 0.297 120.272 119.914 0.101 0.000 2.407 370 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 370 V C 2.281 178.467 176.094 0.154 0.000 1.055 370 V CA 1.917 64.298 62.300 0.135 0.000 1.049 370 V CB -1.136 30.763 31.823 0.127 0.000 0.662 370 V HN 0.430 nan 8.190 nan 0.000 0.455 371 G N -0.907 108.018 108.800 0.207 0.000 2.408 371 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 371 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 371 G C 1.520 176.649 174.900 0.381 0.000 1.150 371 G CA 0.826 46.113 45.100 0.313 0.000 0.776 371 G HN 0.462 nan 8.290 nan 0.000 0.542 372 F N 1.579 121.619 119.950 0.150 0.000 2.102 372 F HA 0.017 4.543 4.527 -0.001 0.000 0.298 372 F C 2.402 178.274 175.800 0.120 0.000 1.105 372 F CA 0.861 58.937 58.000 0.127 0.000 1.239 372 F CB -0.356 38.692 39.000 0.080 0.000 0.991 372 F HN 0.113 nan 8.300 nan 0.000 0.474 373 I N 0.106 120.684 120.570 0.014 0.000 2.179 373 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 373 I C 2.053 178.155 176.117 -0.023 0.000 1.088 373 I CA 1.582 62.833 61.300 -0.082 0.000 1.357 373 I CB -0.571 37.451 38.000 0.037 0.000 1.051 373 I HN 0.040 nan 8.210 nan 0.000 0.409 374 D N -0.001 120.372 120.400 -0.044 0.000 2.117 374 D HA -0.180 4.460 4.640 -0.001 0.000 0.197 374 D C 1.944 178.063 176.300 -0.302 0.000 0.987 374 D CA 1.735 55.596 54.000 -0.232 0.000 0.829 374 D CB -0.180 40.370 40.800 -0.418 0.000 0.961 374 D HN 0.416 nan 8.370 nan 0.000 0.460 375 Y N -0.782 119.561 120.300 0.072 0.000 2.509 375 Y HA 0.125 4.674 4.550 -0.001 0.000 0.270 375 Y C 1.887 177.853 175.900 0.109 0.000 1.103 375 Y CA -0.015 58.142 58.100 0.095 0.000 1.278 375 Y CB 0.727 39.252 38.460 0.109 0.000 1.087 375 Y HN -0.083 nan 8.280 nan 0.000 0.542 376 I N -2.341 118.318 120.570 0.149 0.000 3.623 376 I HA -0.019 4.151 4.170 -0.001 0.000 0.253 376 I C 1.910 177.987 176.117 -0.067 0.000 1.144 376 I CA 0.523 61.838 61.300 0.024 0.000 1.461 376 I CB -0.874 37.069 38.000 -0.095 0.000 1.575 376 I HN -0.136 nan 8.210 nan 0.000 0.445 377 V N 1.421 121.173 119.914 -0.270 0.000 2.307 377 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 377 V C 2.574 178.729 176.094 0.101 0.000 1.045 377 V CA 1.965 64.160 62.300 -0.174 0.000 1.024 377 V CB -0.931 30.630 31.823 -0.436 0.000 0.651 377 V HN 0.457 nan 8.190 nan 0.000 0.449 378 H N 0.903 119.974 119.070 0.001 0.000 2.326 378 H HA -0.067 4.489 4.556 -0.001 0.000 0.301 378 H C -0.026 175.367 175.328 0.107 0.000 1.081 378 H CA 2.043 58.130 56.048 0.066 0.000 1.334 378 H CB -1.045 28.721 29.762 0.007 0.000 1.385 378 H HN 0.311 nan 8.280 nan 0.000 0.504 379 P HA -0.149 nan 4.420 nan 0.000 0.216 379 P C 1.933 179.339 177.300 0.177 0.000 1.150 379 P CA 0.928 64.165 63.100 0.227 0.000 0.837 379 P CB -0.133 31.683 31.700 0.195 0.000 0.786 380 L N -1.755 119.567 121.223 0.165 0.000 2.005 380 L HA -0.029 4.310 4.340 -0.001 0.000 0.207 380 L C 2.080 178.955 176.870 0.008 0.000 1.072 380 L CA 1.760 56.649 54.840 0.081 0.000 0.744 380 L CB -1.462 40.620 42.059 0.038 0.000 0.895 380 L HN -0.065 nan 8.230 nan 0.000 0.433 381 W N 0.382 121.683 121.300 0.000 0.000 2.402 381 W HA -0.124 4.536 4.660 -0.001 0.000 0.286 381 W C 2.648 179.165 176.519 -0.003 0.000 1.221 381 W CA 1.417 58.751 57.345 -0.018 0.000 1.257 381 W CB -0.066 29.312 29.460 -0.137 0.000 1.120 381 W HN 0.325 nan 8.180 nan 0.000 0.551 382 E N -0.413 119.872 120.200 0.142 0.000 2.106 382 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 382 E C 1.778 178.455 176.600 0.128 0.000 0.984 382 E CA 1.814 58.275 56.400 0.102 0.000 0.806 382 E CB -0.071 29.719 29.700 0.150 0.000 0.750 382 E HN 0.108 nan 8.360 nan 0.000 0.458 383 T N 0.731 115.362 114.554 0.127 0.000 2.812 383 T HA -0.154 4.196 4.350 -0.001 0.000 0.264 383 T C 1.251 176.006 174.700 0.092 0.000 1.042 383 T CA 0.976 63.132 62.100 0.093 0.000 1.140 383 T CB -0.454 68.463 68.868 0.082 0.000 0.870 383 T HN 0.428 nan 8.240 nan 0.000 0.445 384 W N 2.252 123.513 121.300 -0.064 0.000 2.338 384 W HA -0.149 4.511 4.660 -0.001 0.000 0.304 384 W C 2.471 178.984 176.519 -0.011 0.000 1.212 384 W CA 1.331 58.619 57.345 -0.096 0.000 1.264 384 W CB -0.506 28.788 29.460 -0.276 0.000 1.142 384 W HN 0.300 nan 8.180 nan 0.000 0.512 385 A N 0.317 123.239 122.820 0.170 0.000 1.940 385 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 385 A C 1.850 179.437 177.584 0.005 0.000 1.176 385 A CA 2.136 54.221 52.037 0.081 0.000 0.631 385 A CB -1.195 17.879 19.000 0.123 0.000 0.814 385 A HN 0.309 nan 8.150 nan 0.000 0.446 386 D N -0.542 119.872 120.400 0.022 0.000 2.144 386 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 386 D C 1.862 178.125 176.300 -0.061 0.000 0.978 386 D CA 1.209 55.225 54.000 0.026 0.000 0.833 386 D CB -0.124 40.685 40.800 0.016 0.000 0.961 386 D HN 0.316 nan 8.370 nan 0.000 0.470 387 L N 0.579 121.694 121.223 -0.179 0.000 2.046 387 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 387 L C 1.966 178.652 176.870 -0.306 0.000 1.077 387 L CA 1.371 56.043 54.840 -0.280 0.000 0.747 387 L CB -0.124 41.671 42.059 -0.441 0.000 0.896 387 L HN 0.048 nan 8.230 nan 0.000 0.432 388 V N -3.488 116.206 119.914 -0.367 0.000 3.271 388 V HA 0.198 4.318 4.120 -0.001 0.000 0.327 388 V C 0.922 176.951 176.094 -0.108 0.000 1.389 388 V CA -0.695 61.441 62.300 -0.273 0.000 1.156 388 V CB -1.423 30.177 31.823 -0.371 0.000 1.103 388 V HN 0.341 nan 8.190 nan 0.000 0.453 389 H N 4.387 123.371 119.070 -0.143 0.000 3.140 389 H HA 0.099 4.654 4.556 -0.001 0.000 0.316 389 H C -1.878 173.408 175.328 -0.070 0.000 0.986 389 H CA -0.026 55.970 56.048 -0.085 0.000 1.397 389 H CB 1.776 31.496 29.762 -0.070 0.000 1.377 389 H HN 0.355 nan 8.280 nan 0.000 0.585 390 P HA 0.124 nan 4.420 nan 0.000 0.262 390 P C 0.161 177.306 177.300 -0.259 0.000 1.651 390 P CA -0.254 62.497 63.100 -0.583 0.000 1.119 390 P CB 0.396 31.762 31.700 -0.557 0.000 1.552 391 D N 1.347 121.658 120.400 -0.148 0.000 2.182 391 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 391 D C 1.635 177.884 176.300 -0.085 0.000 0.986 391 D CA 1.324 55.268 54.000 -0.093 0.000 0.847 391 D CB -0.341 40.425 40.800 -0.055 0.000 0.942 391 D HN 0.236 nan 8.370 nan 0.000 0.467 392 A N 0.227 123.009 122.820 -0.063 0.000 2.337 392 A HA 0.045 4.365 4.320 -0.001 0.000 0.227 392 A C 1.813 179.339 177.584 -0.097 0.000 1.259 392 A CA 0.014 52.034 52.037 -0.029 0.000 0.870 392 A CB 0.054 19.177 19.000 0.206 0.000 0.927 392 A HN -0.056 nan 8.150 nan 0.000 0.497 393 Q N 1.155 120.878 119.800 -0.129 0.000 2.096 393 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 393 Q C 1.143 177.070 176.000 -0.121 0.000 0.982 393 Q CA 2.339 58.067 55.803 -0.125 0.000 0.850 393 Q CB -0.227 28.427 28.738 -0.140 0.000 0.901 393 Q HN 0.646 nan 8.270 nan 0.000 0.422 394 D N -0.524 119.795 120.400 -0.134 0.000 2.178 394 D HA -0.127 4.513 4.640 -0.001 0.000 0.201 394 D C 1.891 178.080 176.300 -0.184 0.000 0.980 394 D CA 1.101 55.026 54.000 -0.126 0.000 0.842 394 D CB -0.039 40.698 40.800 -0.105 0.000 0.948 394 D HN 0.379 nan 8.370 nan 0.000 0.472 395 I N 0.364 120.744 120.570 -0.316 0.000 2.252 395 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 395 I C 2.346 178.247 176.117 -0.360 0.000 1.102 395 I CA 0.396 61.408 61.300 -0.481 0.000 1.385 395 I CB -0.043 37.439 38.000 -0.864 0.000 1.064 395 I HN -0.034 nan 8.210 nan 0.000 0.414 396 L N 0.736 121.809 121.223 -0.251 0.000 2.083 396 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 396 L C 1.931 178.732 176.870 -0.116 0.000 1.083 396 L CA 1.931 56.658 54.840 -0.188 0.000 0.752 396 L CB -0.741 41.253 42.059 -0.108 0.000 0.899 396 L HN 0.189 nan 8.230 nan 0.000 0.433 397 D N -1.433 118.916 120.400 -0.085 0.000 2.117 397 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 397 D C 2.051 178.340 176.300 -0.018 0.000 0.987 397 D CA 1.752 55.733 54.000 -0.032 0.000 0.829 397 D CB -0.176 40.607 40.800 -0.028 0.000 0.961 397 D HN 0.320 nan 8.370 nan 0.000 0.460 398 T N 1.256 115.784 114.554 -0.044 0.000 2.777 398 T HA -0.116 4.234 4.350 -0.001 0.000 0.266 398 T C 1.925 176.621 174.700 -0.006 0.000 1.040 398 T CA 0.415 62.510 62.100 -0.009 0.000 1.141 398 T CB -0.301 68.569 68.868 0.003 0.000 0.868 398 T HN 0.029 nan 8.240 nan 0.000 0.444 399 L N 1.585 122.758 121.223 -0.084 0.000 2.012 399 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 399 L C 2.224 179.126 176.870 0.053 0.000 1.073 399 L CA 1.863 56.654 54.840 -0.082 0.000 0.748 399 L CB -0.615 41.321 42.059 -0.206 0.000 0.891 399 L HN 0.266 nan 8.230 nan 0.000 0.431 400 E N -0.819 119.423 120.200 0.071 0.000 2.150 400 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 400 E C 1.738 178.419 176.600 0.136 0.000 0.985 400 E CA 1.044 57.523 56.400 0.131 0.000 0.814 400 E CB -0.114 29.664 29.700 0.130 0.000 0.752 400 E HN 0.556 nan 8.360 nan 0.000 0.466 401 D N 0.721 121.191 120.400 0.117 0.000 2.097 401 D HA -0.121 4.518 4.640 -0.001 0.000 0.195 401 D C 1.647 178.081 176.300 0.224 0.000 0.989 401 D CA 0.852 54.936 54.000 0.139 0.000 0.827 401 D CB -0.317 40.541 40.800 0.098 0.000 0.966 401 D HN 0.070 nan 8.370 nan 0.000 0.456 402 N N 0.607 119.458 118.700 0.251 0.000 2.166 402 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 402 N C 1.755 177.594 175.510 0.549 0.000 1.019 402 N CA 0.423 53.733 53.050 0.432 0.000 0.856 402 N CB -0.209 38.574 38.487 0.493 0.000 0.993 402 N HN 0.169 nan 8.380 nan 0.000 0.426 403 R N 1.530 122.257 120.500 0.378 0.000 2.081 403 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 403 R C 1.817 178.291 176.300 0.290 0.000 1.131 403 R CA 1.199 57.496 56.100 0.329 0.000 0.960 403 R CB -0.180 30.246 30.300 0.209 0.000 0.856 403 R HN 0.383 nan 8.270 nan 0.000 0.436 404 E N -0.844 119.501 120.200 0.241 0.000 2.077 404 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 404 E C 1.753 178.473 176.600 0.200 0.000 0.989 404 E CA 1.375 57.884 56.400 0.181 0.000 0.800 404 E CB -0.341 29.450 29.700 0.152 0.000 0.746 404 E HN 0.447 nan 8.360 nan 0.000 0.452 405 W N 0.082 121.440 121.300 0.098 0.000 2.379 405 W HA -0.204 4.455 4.660 -0.001 0.000 0.307 405 W C 1.758 178.280 176.519 0.004 0.000 1.200 405 W CA 1.638 58.998 57.345 0.026 0.000 1.297 405 W CB -0.558 28.893 29.460 -0.015 0.000 1.140 405 W HN 0.117 nan 8.180 nan 0.000 0.507 406 Y N 0.711 121.138 120.300 0.211 0.000 2.165 406 Y HA -0.325 4.225 4.550 -0.001 0.000 0.286 406 Y C 2.723 178.545 175.900 -0.129 0.000 1.155 406 Y CA 2.463 60.559 58.100 -0.007 0.000 1.164 406 Y CB -1.117 37.459 38.460 0.195 0.000 0.978 406 Y HN 0.051 nan 8.280 nan 0.000 0.513 407 Q N 0.337 120.206 119.800 0.115 0.000 2.124 407 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 407 Q C 2.329 178.287 176.000 -0.070 0.000 0.977 407 Q CA 2.104 57.929 55.803 0.038 0.000 0.850 407 Q CB -0.515 28.259 28.738 0.060 0.000 0.901 407 Q HN 0.439 nan 8.270 nan 0.000 0.429 408 S N -1.342 114.263 115.700 -0.158 0.000 2.447 408 S HA -0.126 4.343 4.470 -0.001 0.000 0.233 408 S C 1.817 176.235 174.600 -0.304 0.000 1.006 408 S CA 1.301 59.371 58.200 -0.216 0.000 0.957 408 S CB -0.891 62.168 63.200 -0.235 0.000 0.773 408 S HN 0.585 nan 8.310 nan 0.000 0.507 409 T N -0.305 113.988 114.554 -0.434 0.000 3.118 409 T HA 0.314 4.664 4.350 -0.001 0.000 0.260 409 T C 0.596 175.185 174.700 -0.185 0.000 1.139 409 T CA -0.119 61.746 62.100 -0.392 0.000 1.085 409 T CB -0.739 67.787 68.868 -0.569 0.000 0.934 409 T HN 0.473 nan 8.240 nan 0.000 0.518 410 I N 3.434 123.933 120.570 -0.118 0.000 2.312 410 I HA 0.341 4.511 4.170 -0.001 0.000 0.291 410 I C -1.812 174.277 176.117 -0.047 0.000 1.031 410 I CA -2.463 58.807 61.300 -0.051 0.000 1.293 410 I CB 0.829 38.823 38.000 -0.009 0.000 1.403 410 I HN 0.080 nan 8.210 nan 0.000 0.484 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 411 P CB 0.000 31.686 31.700 -0.023 0.000 0.726