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 1c9b_1_M DATA FIRST_RESID 110 DATA SEQUENCE SDRAMMNAFK EITTMADRIN LPRNIVDRTN NLFKQVYEQK SLKGRANDAI DATA SEQUENCE ASACLYIACR QEGVPRTFKE ICAVSRISKK EIGRCFKLIL KALETSVDLI DATA SEQUENCE TTGDFMSRFC SNLCLPKQVQ MAATHIARKA VELDLVPGRS PISVAAAAIY DATA SEQUENCE MASQASAEKR TQKEIGDIAG VADVTIRQSY RLIYPRAPDL FPTDFKFDTP DATA SEQUENCE VDKLPQL 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 110 S HA 0.000 nan 4.470 nan 0.000 0.327 110 S C 0.000 174.664 174.600 0.107 0.000 1.055 110 S CA 0.000 58.235 58.200 0.059 0.000 1.107 110 S CB 0.000 63.236 63.200 0.059 0.000 0.593 111 D N 2.606 123.076 120.400 0.117 0.000 2.178 111 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 111 D C 1.557 177.933 176.300 0.128 0.000 0.980 111 D CA 0.896 55.026 54.000 0.216 0.000 0.842 111 D CB -0.050 40.835 40.800 0.142 0.000 0.948 111 D HN 0.582 nan 8.370 nan 0.000 0.472 112 R N 0.149 120.673 120.500 0.040 0.000 2.849 112 R HA 0.247 4.587 4.340 -0.000 0.000 0.238 112 R C 0.904 177.154 176.300 -0.082 0.000 1.403 112 R CA 0.383 56.463 56.100 -0.034 0.000 1.303 112 R CB -0.220 30.068 30.300 -0.021 0.000 1.191 112 R HN -0.124 nan 8.270 nan 0.000 0.533 113 A N 0.419 123.195 122.820 -0.073 0.000 2.275 113 A HA 0.155 4.475 4.320 -0.000 0.000 0.212 113 A C 1.794 179.211 177.584 -0.279 0.000 1.201 113 A CA -0.067 51.906 52.037 -0.108 0.000 0.843 113 A CB -0.197 18.804 19.000 0.001 0.000 0.873 113 A HN 0.462 nan 8.150 nan 0.000 0.492 114 M N -1.064 118.302 119.600 -0.389 0.000 2.175 114 M HA -0.096 4.383 4.480 -0.000 0.000 0.264 114 M C 2.171 177.894 176.300 -0.963 0.000 1.063 114 M CA 1.301 56.176 55.300 -0.709 0.000 1.119 114 M CB -0.558 31.596 32.600 -0.744 0.000 1.377 114 M HN 0.464 nan 8.290 nan 0.000 0.415 115 M N 0.495 119.757 119.600 -0.563 0.000 2.108 115 M HA -0.236 4.243 4.480 -0.000 0.000 0.261 115 M C 1.574 177.739 176.300 -0.225 0.000 1.066 115 M CA 1.764 56.860 55.300 -0.339 0.000 1.107 115 M CB -0.816 31.695 32.600 -0.148 0.000 1.356 115 M HN 0.306 nan 8.290 nan 0.000 0.406 116 N N 0.901 119.472 118.700 -0.214 0.000 2.120 116 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 116 N C 1.681 177.079 175.510 -0.186 0.000 1.024 116 N CA 1.682 54.643 53.050 -0.149 0.000 0.852 116 N CB -0.654 37.760 38.487 -0.121 0.000 1.003 116 N HN 0.337 nan 8.380 nan 0.000 0.424 117 A N 0.736 123.358 122.820 -0.329 0.000 1.902 117 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 117 A C 1.734 179.219 177.584 -0.164 0.000 1.181 117 A CA 0.993 52.759 52.037 -0.452 0.000 0.623 117 A CB -0.777 17.600 19.000 -1.039 0.000 0.818 117 A HN 0.149 nan 8.150 nan 0.000 0.443 118 F N 0.240 120.044 119.950 -0.243 0.000 2.171 118 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 118 F C 2.171 177.902 175.800 -0.114 0.000 1.090 118 F CA 1.240 59.152 58.000 -0.148 0.000 1.293 118 F CB -0.958 37.995 39.000 -0.078 0.000 1.013 118 F HN 0.286 nan 8.300 nan 0.000 0.486 119 K N 0.403 120.855 120.400 0.087 0.000 2.002 119 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 119 K C 2.128 178.724 176.600 -0.005 0.000 1.048 119 K CA 1.671 57.974 56.287 0.027 0.000 0.930 119 K CB -0.145 32.353 32.500 -0.003 0.000 0.714 119 K HN -0.017 nan 8.250 nan 0.000 0.438 120 E N 0.932 121.108 120.200 -0.040 0.000 2.085 120 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 120 E C 1.767 178.341 176.600 -0.043 0.000 0.994 120 E CA 1.560 57.929 56.400 -0.051 0.000 0.801 120 E CB -0.178 29.470 29.700 -0.087 0.000 0.743 120 E HN 0.402 nan 8.360 nan 0.000 0.453 121 I N -0.300 120.239 120.570 -0.052 0.000 2.179 121 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 121 I C 2.438 178.539 176.117 -0.026 0.000 1.088 121 I CA 1.562 62.836 61.300 -0.043 0.000 1.357 121 I CB -0.599 37.372 38.000 -0.049 0.000 1.051 121 I HN 0.156 nan 8.210 nan 0.000 0.409 122 T N 0.211 114.755 114.554 -0.017 0.000 2.684 122 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 122 T C 1.897 176.590 174.700 -0.011 0.000 1.036 122 T CA 2.273 64.363 62.100 -0.016 0.000 1.148 122 T CB -0.249 68.617 68.868 -0.005 0.000 0.863 122 T HN 0.404 nan 8.240 nan 0.000 0.436 123 T N 2.337 116.886 114.554 -0.009 0.000 2.607 123 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 123 T C 2.046 176.744 174.700 -0.004 0.000 1.049 123 T CA 1.587 63.683 62.100 -0.006 0.000 1.162 123 T CB -0.425 68.438 68.868 -0.008 0.000 0.863 123 T HN 0.342 nan 8.240 nan 0.000 0.424 124 M N 0.937 120.534 119.600 -0.005 0.000 2.073 124 M HA -0.160 4.320 4.480 -0.000 0.000 0.258 124 M C 2.898 179.199 176.300 0.003 0.000 1.070 124 M CA 1.933 57.234 55.300 0.002 0.000 1.103 124 M CB -0.715 31.888 32.600 0.004 0.000 1.321 124 M HN 0.358 nan 8.290 nan 0.000 0.405 125 A N 0.553 123.371 122.820 -0.004 0.000 1.892 125 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 125 A C 1.695 179.276 177.584 -0.004 0.000 1.188 125 A CA 2.417 54.450 52.037 -0.007 0.000 0.631 125 A CB -0.983 18.006 19.000 -0.018 0.000 0.822 125 A HN 0.451 nan 8.150 nan 0.000 0.447 126 D N -0.630 119.768 120.400 -0.005 0.000 2.178 126 D HA -0.115 4.524 4.640 -0.000 0.000 0.201 126 D C 2.070 178.371 176.300 0.002 0.000 0.980 126 D CA 0.898 54.896 54.000 -0.003 0.000 0.842 126 D CB -0.366 40.432 40.800 -0.003 0.000 0.948 126 D HN 0.453 nan 8.370 nan 0.000 0.472 127 R N 0.454 120.957 120.500 0.005 0.000 2.249 127 R HA -0.050 4.290 4.340 -0.000 0.000 0.230 127 R C 1.582 177.890 176.300 0.013 0.000 1.121 127 R CA 0.798 56.904 56.100 0.009 0.000 0.997 127 R CB -0.205 30.102 30.300 0.011 0.000 0.867 127 R HN 0.409 nan 8.270 nan 0.000 0.465 128 I N -3.114 117.464 120.570 0.013 0.000 3.966 128 I HA 0.247 4.417 4.170 -0.000 0.000 0.324 128 I C -1.163 174.961 176.117 0.012 0.000 1.517 128 I CA -0.817 60.494 61.300 0.018 0.000 1.117 128 I CB -0.033 37.983 38.000 0.026 0.000 1.190 128 I HN -0.145 nan 8.210 nan 0.000 0.466 129 N N 2.495 121.199 118.700 0.006 0.000 2.614 129 N HA -0.164 4.576 4.740 -0.000 0.000 0.276 129 N C -0.902 174.605 175.510 -0.005 0.000 1.119 129 N CA 0.699 53.749 53.050 0.000 0.000 0.742 129 N CB -1.258 37.230 38.487 0.003 0.000 0.900 129 N HN 0.526 nan 8.380 nan 0.000 0.549 130 L N 0.943 122.161 121.223 -0.010 0.000 2.312 130 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 130 L C -1.332 175.524 176.870 -0.023 0.000 1.070 130 L CA -1.960 52.869 54.840 -0.018 0.000 0.805 130 L CB 0.563 42.609 42.059 -0.021 0.000 1.174 130 L HN 0.115 nan 8.230 nan 0.000 0.434 131 P HA -0.030 nan 4.420 nan 0.000 0.267 131 P C 0.200 177.479 177.300 -0.034 0.000 1.201 131 P CA -0.188 62.894 63.100 -0.030 0.000 0.775 131 P CB 0.818 32.498 31.700 -0.033 0.000 0.854 132 R N 1.997 122.477 120.500 -0.034 0.000 2.152 132 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 132 R C 1.933 178.205 176.300 -0.046 0.000 1.117 132 R CA 2.036 58.112 56.100 -0.040 0.000 0.981 132 R CB -0.386 29.893 30.300 -0.036 0.000 0.870 132 R HN 0.637 nan 8.270 nan 0.000 0.451 133 N N 0.122 118.797 118.700 -0.042 0.000 2.166 133 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 133 N C 1.506 176.986 175.510 -0.049 0.000 1.019 133 N CA 1.242 54.265 53.050 -0.044 0.000 0.856 133 N CB -0.204 38.259 38.487 -0.041 0.000 0.993 133 N HN 0.071 nan 8.380 nan 0.000 0.426 134 I N 1.067 121.608 120.570 -0.049 0.000 2.099 134 I HA -0.190 3.980 4.170 -0.000 0.000 0.239 134 I C 2.268 178.354 176.117 -0.052 0.000 1.066 134 I CA 0.933 62.203 61.300 -0.050 0.000 1.324 134 I CB -1.175 36.796 38.000 -0.048 0.000 1.037 134 I HN 0.086 nan 8.210 nan 0.000 0.401 135 V N 1.229 121.108 119.914 -0.057 0.000 2.332 135 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 135 V C 2.228 178.257 176.094 -0.108 0.000 1.055 135 V CA 1.948 64.203 62.300 -0.074 0.000 1.038 135 V CB -0.727 31.052 31.823 -0.072 0.000 0.651 135 V HN 0.343 nan 8.190 nan 0.000 0.450 136 D N -0.279 120.060 120.400 -0.101 0.000 2.097 136 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 136 D C 2.298 178.539 176.300 -0.099 0.000 0.989 136 D CA 1.306 55.233 54.000 -0.121 0.000 0.827 136 D CB -0.302 40.444 40.800 -0.090 0.000 0.966 136 D HN 0.246 nan 8.370 nan 0.000 0.456 137 R N 0.627 121.090 120.500 -0.062 0.000 2.083 137 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 137 R C 2.091 178.382 176.300 -0.015 0.000 1.137 137 R CA 1.888 57.968 56.100 -0.034 0.000 0.951 137 R CB -1.003 29.279 30.300 -0.029 0.000 0.851 137 R HN 0.051 nan 8.270 nan 0.000 0.434 138 T N 1.039 115.580 114.554 -0.022 0.000 2.684 138 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 138 T C 1.413 176.131 174.700 0.031 0.000 1.036 138 T CA 1.726 63.837 62.100 0.017 0.000 1.148 138 T CB -0.390 68.477 68.868 -0.002 0.000 0.863 138 T HN 0.334 nan 8.240 nan 0.000 0.436 139 N N 1.577 120.212 118.700 -0.108 0.000 2.166 139 N HA -0.045 4.695 4.740 -0.000 0.000 0.186 139 N C 1.781 177.282 175.510 -0.015 0.000 1.019 139 N CA 0.807 53.707 53.050 -0.249 0.000 0.856 139 N CB -0.508 37.459 38.487 -0.867 0.000 0.993 139 N HN 0.395 nan 8.380 nan 0.000 0.426 140 N N 0.884 119.571 118.700 -0.021 0.000 2.106 140 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 140 N C 1.914 177.488 175.510 0.106 0.000 1.029 140 N CA 0.477 53.555 53.050 0.046 0.000 0.848 140 N CB -0.420 38.074 38.487 0.011 0.000 1.007 140 N HN 0.237 nan 8.380 nan 0.000 0.423 141 L N 0.011 121.299 121.223 0.108 0.000 2.012 141 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 141 L C 2.321 179.303 176.870 0.186 0.000 1.073 141 L CA 1.291 56.208 54.840 0.127 0.000 0.748 141 L CB -0.460 41.678 42.059 0.132 0.000 0.891 141 L HN 0.068 nan 8.230 nan 0.000 0.431 142 F N 0.801 120.822 119.950 0.119 0.000 2.095 142 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 142 F C 2.721 178.648 175.800 0.212 0.000 1.104 142 F CA 2.053 60.154 58.000 0.168 0.000 1.232 142 F CB -0.104 39.014 39.000 0.197 0.000 0.987 142 F HN -0.084 nan 8.300 nan 0.000 0.475 143 K N 0.121 120.707 120.400 0.311 0.000 2.063 143 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 143 K C 2.007 178.655 176.600 0.080 0.000 1.048 143 K CA 2.038 58.453 56.287 0.213 0.000 0.928 143 K CB -0.268 32.420 32.500 0.313 0.000 0.713 143 K HN 0.457 nan 8.250 nan 0.000 0.442 144 Q N 0.181 120.022 119.800 0.069 0.000 2.002 144 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 144 Q C 2.211 178.202 176.000 -0.015 0.000 0.988 144 Q CA 2.094 57.915 55.803 0.030 0.000 0.843 144 Q CB -0.283 28.476 28.738 0.034 0.000 0.908 144 Q HN 0.166 nan 8.270 nan 0.000 0.420 145 V N 0.225 120.117 119.914 -0.037 0.000 2.287 145 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 145 V C 1.996 178.014 176.094 -0.125 0.000 1.053 145 V CA 2.154 64.412 62.300 -0.070 0.000 1.027 145 V CB -0.890 30.902 31.823 -0.052 0.000 0.646 145 V HN 0.353 nan 8.190 nan 0.000 0.447 146 Y N 1.015 121.068 120.300 -0.412 0.000 2.097 146 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 146 Y C 2.725 178.502 175.900 -0.206 0.000 1.152 146 Y CA 2.271 60.112 58.100 -0.431 0.000 1.136 146 Y CB -0.082 37.946 38.460 -0.720 0.000 0.975 146 Y HN 0.284 nan 8.280 nan 0.000 0.498 147 E N -0.392 119.761 120.200 -0.078 0.000 2.153 147 E HA -0.276 4.073 4.350 -0.000 0.000 0.194 147 E C 2.112 178.640 176.600 -0.120 0.000 0.988 147 E CA 1.231 57.574 56.400 -0.095 0.000 0.811 147 E CB -0.147 29.553 29.700 -0.000 0.000 0.746 147 E HN 0.626 nan 8.360 nan 0.000 0.466 148 Q N 0.392 120.131 119.800 -0.101 0.000 2.297 148 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 148 Q C -0.236 175.698 176.000 -0.109 0.000 0.962 148 Q CA 0.431 56.184 55.803 -0.084 0.000 0.879 148 Q CB 0.195 28.898 28.738 -0.058 0.000 0.947 148 Q HN 0.092 nan 8.270 nan 0.000 0.462 149 K N -0.518 119.782 120.400 -0.166 0.000 3.148 149 K HA -0.186 4.134 4.320 -0.000 0.000 0.267 149 K C 0.294 176.833 176.600 -0.102 0.000 0.996 149 K CA 0.632 56.816 56.287 -0.172 0.000 0.737 149 K CB -2.296 30.105 32.500 -0.165 0.000 1.308 149 K HN 0.170 nan 8.250 nan 0.000 0.470 150 S N -0.226 115.425 115.700 -0.082 0.000 2.439 150 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 150 S C 0.820 175.400 174.600 -0.033 0.000 1.029 150 S CA 0.291 58.461 58.200 -0.050 0.000 0.946 150 S CB 0.203 63.379 63.200 -0.039 0.000 0.797 150 S HN 0.286 nan 8.310 nan 0.000 0.504 151 L N 2.532 123.738 121.223 -0.028 0.000 2.589 151 L HA 0.357 4.697 4.340 -0.000 0.000 0.244 151 L C -0.071 176.798 176.870 -0.002 0.000 1.159 151 L CA -0.013 54.827 54.840 -0.001 0.000 1.074 151 L CB 0.211 42.287 42.059 0.029 0.000 1.391 151 L HN -0.065 nan 8.230 nan 0.000 0.423 152 K N 0.474 120.866 120.400 -0.015 0.000 2.276 152 K HA 0.428 4.748 4.320 -0.000 0.000 0.259 152 K C 1.312 177.916 176.600 0.007 0.000 1.001 152 K CA 0.750 57.029 56.287 -0.014 0.000 0.927 152 K CB 0.394 32.880 32.500 -0.023 0.000 0.969 152 K HN 0.562 nan 8.250 nan 0.000 0.490 153 G N 1.111 109.918 108.800 0.012 0.000 2.189 153 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 153 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 153 G C 0.110 175.032 174.900 0.037 0.000 0.975 153 G CA 0.346 45.459 45.100 0.022 0.000 0.644 153 G HN 0.528 nan 8.290 nan 0.000 0.537 154 R N 0.065 120.596 120.500 0.052 0.000 2.700 154 R HA 0.731 5.071 4.340 -0.000 0.000 0.253 154 R C 0.369 176.726 176.300 0.094 0.000 1.091 154 R CA -0.130 56.012 56.100 0.070 0.000 1.104 154 R CB 0.980 31.328 30.300 0.080 0.000 1.202 154 R HN 0.443 nan 8.270 nan 0.000 0.532 155 A N 1.156 124.035 122.820 0.098 0.000 2.328 155 A HA 0.148 4.468 4.320 -0.000 0.000 0.284 155 A C 0.523 178.202 177.584 0.157 0.000 1.160 155 A CA -0.594 51.508 52.037 0.109 0.000 0.818 155 A CB 0.365 19.412 19.000 0.078 0.000 1.087 155 A HN 0.717 nan 8.150 nan 0.000 0.504 156 N N 1.633 120.448 118.700 0.192 0.000 2.137 156 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 156 N C 0.682 176.287 175.510 0.158 0.000 1.017 156 N CA 1.851 55.069 53.050 0.281 0.000 0.859 156 N CB -0.081 38.551 38.487 0.242 0.000 1.002 156 N HN 0.732 nan 8.380 nan 0.000 0.428 157 D N 0.394 120.834 120.400 0.067 0.000 2.219 157 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 157 D C 1.763 178.103 176.300 0.068 0.000 0.970 157 D CA 0.806 54.818 54.000 0.021 0.000 0.851 157 D CB -0.163 40.644 40.800 0.011 0.000 0.943 157 D HN 0.261 nan 8.370 nan 0.000 0.488 158 A N 0.466 123.348 122.820 0.104 0.000 1.872 158 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 158 A C 2.309 179.992 177.584 0.166 0.000 1.187 158 A CA 0.719 52.826 52.037 0.116 0.000 0.614 158 A CB -0.606 18.457 19.000 0.106 0.000 0.826 158 A HN 0.185 nan 8.150 nan 0.000 0.442 159 I N 0.070 120.775 120.570 0.225 0.000 2.226 159 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 159 I C 2.953 179.277 176.117 0.345 0.000 1.100 159 I CA 1.059 62.544 61.300 0.308 0.000 1.374 159 I CB -0.455 37.789 38.000 0.406 0.000 1.057 159 I HN 0.339 nan 8.210 nan 0.000 0.413 160 A N 0.701 123.671 122.820 0.249 0.000 1.865 160 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 160 A C 2.522 180.172 177.584 0.110 0.000 1.191 160 A CA 2.472 54.548 52.037 0.065 0.000 0.623 160 A CB -0.995 17.883 19.000 -0.202 0.000 0.826 160 A HN 0.419 nan 8.150 nan 0.000 0.444 161 S N 0.230 115.990 115.700 0.100 0.000 2.387 161 S HA -0.133 4.337 4.470 -0.000 0.000 0.230 161 S C 2.226 176.930 174.600 0.173 0.000 1.035 161 S CA 1.426 59.694 58.200 0.113 0.000 1.014 161 S CB -0.576 62.684 63.200 0.100 0.000 0.836 161 S HN 0.843 nan 8.310 nan 0.000 0.466 162 A N 0.636 123.584 122.820 0.213 0.000 1.898 162 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 162 A C 2.437 180.211 177.584 0.317 0.000 1.181 162 A CA 1.368 53.580 52.037 0.291 0.000 0.620 162 A CB -1.311 17.871 19.000 0.303 0.000 0.819 162 A HN 0.601 nan 8.150 nan 0.000 0.442 163 C N -1.136 118.323 119.300 0.265 0.000 2.413 163 C HA -0.121 4.339 4.460 -0.000 0.000 0.276 163 C C 2.534 177.626 174.990 0.170 0.000 1.236 163 C CA 1.295 60.453 59.018 0.233 0.000 1.735 163 C CB -1.390 26.507 27.740 0.262 0.000 2.031 163 C HN 0.675 nan 8.230 nan 0.000 0.474 164 L N 0.211 121.518 121.223 0.140 0.000 2.012 164 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 164 L C 2.265 179.177 176.870 0.070 0.000 1.073 164 L CA 2.032 56.920 54.840 0.081 0.000 0.748 164 L CB -1.445 40.653 42.059 0.065 0.000 0.891 164 L HN 0.528 nan 8.230 nan 0.000 0.431 165 Y N -0.173 120.119 120.300 -0.014 0.000 2.165 165 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 165 Y C 2.378 178.228 175.900 -0.082 0.000 1.155 165 Y CA 2.146 60.173 58.100 -0.121 0.000 1.164 165 Y CB -0.258 38.053 38.460 -0.248 0.000 0.978 165 Y HN 0.236 nan 8.280 nan 0.000 0.513 166 I N -0.025 120.614 120.570 0.114 0.000 2.179 166 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 166 I C 2.701 178.798 176.117 -0.033 0.000 1.088 166 I CA 1.194 62.555 61.300 0.103 0.000 1.357 166 I CB -0.817 37.338 38.000 0.259 0.000 1.051 166 I HN 0.356 nan 8.210 nan 0.000 0.409 167 A N -0.008 122.806 122.820 -0.010 0.000 1.917 167 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 167 A C 2.428 179.957 177.584 -0.093 0.000 1.182 167 A CA 2.078 54.095 52.037 -0.035 0.000 0.633 167 A CB -1.315 17.677 19.000 -0.014 0.000 0.819 167 A HN 0.564 nan 8.150 nan 0.000 0.448 168 C N -1.340 117.874 119.300 -0.144 0.000 2.422 168 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 168 C C 2.853 177.710 174.990 -0.222 0.000 1.305 168 C CA 1.054 59.966 59.018 -0.178 0.000 1.757 168 C CB -1.301 26.318 27.740 -0.200 0.000 1.962 168 C HN 0.583 nan 8.230 nan 0.000 0.499 169 R N -0.104 120.227 120.500 -0.282 0.000 2.093 169 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 169 R C 2.315 178.527 176.300 -0.147 0.000 1.101 169 R CA 0.866 56.813 56.100 -0.255 0.000 0.979 169 R CB -0.255 29.856 30.300 -0.316 0.000 0.877 169 R HN 0.627 nan 8.270 nan 0.000 0.441 170 Q N 0.336 120.075 119.800 -0.103 0.000 2.084 170 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 170 Q C 1.118 177.075 176.000 -0.071 0.000 0.978 170 Q CA 1.085 56.851 55.803 -0.061 0.000 0.844 170 Q CB 0.269 28.987 28.738 -0.033 0.000 0.898 170 Q HN 0.174 nan 8.270 nan 0.000 0.426 171 E N -0.836 119.314 120.200 -0.084 0.000 2.463 171 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 171 E C 0.800 177.342 176.600 -0.097 0.000 1.083 171 E CA 0.659 57.011 56.400 -0.080 0.000 0.872 171 E CB 0.389 30.044 29.700 -0.074 0.000 0.966 171 E HN 0.526 nan 8.360 nan 0.000 0.491 172 G N 1.156 109.885 108.800 -0.118 0.000 2.162 172 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 172 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 172 G C 0.510 175.302 174.900 -0.181 0.000 0.976 172 G CA 0.529 45.546 45.100 -0.139 0.000 0.655 172 G HN 0.420 nan 8.290 nan 0.000 0.533 173 V N -2.537 117.263 119.914 -0.191 0.000 2.384 173 V HA 0.656 4.776 4.120 -0.000 0.000 0.257 173 V C -2.228 173.716 176.094 -0.250 0.000 0.969 173 V CA -2.360 59.808 62.300 -0.220 0.000 0.910 173 V CB 1.509 33.242 31.823 -0.150 0.000 1.150 173 V HN 0.016 nan 8.190 nan 0.000 0.481 174 P HA 0.226 nan 4.420 nan 0.000 0.262 174 P C -0.285 176.939 177.300 -0.127 0.000 1.182 174 P CA 0.489 63.386 63.100 -0.337 0.000 0.761 174 P CB 0.386 31.823 31.700 -0.439 0.000 0.795 175 R N 1.482 121.933 120.500 -0.081 0.000 2.604 175 R HA 0.427 4.767 4.340 -0.000 0.000 0.287 175 R C 0.486 176.882 176.300 0.160 0.000 0.970 175 R CA -0.455 55.702 56.100 0.095 0.000 0.946 175 R CB 1.308 31.622 30.300 0.024 0.000 1.127 175 R HN 0.457 nan 8.270 nan 0.000 0.473 176 T N -1.611 113.079 114.554 0.226 0.000 2.828 176 T HA 0.152 4.502 4.350 -0.000 0.000 0.290 176 T C 1.450 176.274 174.700 0.206 0.000 1.019 176 T CA -0.302 61.919 62.100 0.200 0.000 1.031 176 T CB 0.334 69.267 68.868 0.109 0.000 1.001 176 T HN 0.374 nan 8.240 nan 0.000 0.531 177 F N 0.725 120.758 119.950 0.139 0.000 2.216 177 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 177 F C 2.647 178.446 175.800 -0.001 0.000 1.085 177 F CA 1.287 59.260 58.000 -0.045 0.000 1.326 177 F CB -0.354 38.506 39.000 -0.233 0.000 1.027 177 F HN 0.590 nan 8.300 nan 0.000 0.497 178 K N 0.219 120.737 120.400 0.197 0.000 2.026 178 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 178 K C 1.931 178.588 176.600 0.095 0.000 1.048 178 K CA 1.781 58.133 56.287 0.108 0.000 0.929 178 K CB -0.409 32.128 32.500 0.062 0.000 0.713 178 K HN 0.366 nan 8.250 nan 0.000 0.439 179 E N 0.642 120.907 120.200 0.107 0.000 2.058 179 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 179 E C 2.021 178.674 176.600 0.089 0.000 0.997 179 E CA 0.908 57.365 56.400 0.095 0.000 0.801 179 E CB -0.010 29.760 29.700 0.116 0.000 0.746 179 E HN 0.169 nan 8.360 nan 0.000 0.450 180 I N 0.845 121.480 120.570 0.109 0.000 2.361 180 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 180 I C 2.333 178.502 176.117 0.086 0.000 1.133 180 I CA 0.836 62.197 61.300 0.101 0.000 1.413 180 I CB -1.070 37.013 38.000 0.139 0.000 1.073 180 I HN 0.300 nan 8.210 nan 0.000 0.424 181 C N 0.776 120.131 119.300 0.091 0.000 2.429 181 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 181 C C 3.155 178.174 174.990 0.049 0.000 1.262 181 C CA 0.886 59.946 59.018 0.069 0.000 1.733 181 C CB -1.120 26.658 27.740 0.064 0.000 2.010 181 C HN 0.595 nan 8.230 nan 0.000 0.483 182 A N 0.831 123.679 122.820 0.047 0.000 1.892 182 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 182 A C 2.066 179.668 177.584 0.031 0.000 1.188 182 A CA 2.457 54.515 52.037 0.034 0.000 0.631 182 A CB -0.889 18.131 19.000 0.035 0.000 0.822 182 A HN 0.832 nan 8.150 nan 0.000 0.447 183 V N -2.564 117.371 119.914 0.035 0.000 3.646 183 V HA 0.339 4.459 4.120 -0.000 0.000 0.277 183 V C 0.624 176.734 176.094 0.026 0.000 1.274 183 V CA 0.683 63.000 62.300 0.028 0.000 1.164 183 V CB -1.006 30.833 31.823 0.028 0.000 0.926 183 V HN 0.449 nan 8.190 nan 0.000 0.442 184 S N 0.689 116.408 115.700 0.032 0.000 2.566 184 S HA 0.534 5.004 4.470 -0.000 0.000 0.298 184 S C 0.934 175.550 174.600 0.026 0.000 1.083 184 S CA -0.453 57.765 58.200 0.031 0.000 0.978 184 S CB 1.962 65.189 63.200 0.045 0.000 1.073 184 S HN 0.662 nan 8.310 nan 0.000 0.491 185 R N 2.409 122.922 120.500 0.022 0.000 2.307 185 R HA 0.212 4.552 4.340 -0.000 0.000 0.199 185 R C 0.316 176.630 176.300 0.023 0.000 1.000 185 R CA 0.446 56.557 56.100 0.019 0.000 1.023 185 R CB -0.259 30.049 30.300 0.014 0.000 0.908 185 R HN 0.449 nan 8.270 nan 0.000 0.473 186 I N 1.954 122.543 120.570 0.032 0.000 2.664 186 I HA 0.152 4.322 4.170 -0.000 0.000 0.308 186 I C 0.611 176.748 176.117 0.032 0.000 0.984 186 I CA -0.844 60.477 61.300 0.035 0.000 1.213 186 I CB 1.560 39.589 38.000 0.049 0.000 1.379 186 I HN 0.207 nan 8.210 nan 0.000 0.501 187 S N 3.658 119.371 115.700 0.022 0.000 2.617 187 S HA 0.213 4.683 4.470 -0.000 0.000 0.269 187 S C 0.989 175.591 174.600 0.004 0.000 1.292 187 S CA -0.566 57.640 58.200 0.010 0.000 1.010 187 S CB 1.641 64.839 63.200 -0.003 0.000 0.944 187 S HN 0.693 nan 8.310 nan 0.000 0.536 188 K N 1.280 121.672 120.400 -0.014 0.000 2.074 188 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 188 K C 2.083 178.606 176.600 -0.129 0.000 1.048 188 K CA 1.702 57.956 56.287 -0.054 0.000 0.926 188 K CB -0.292 32.161 32.500 -0.080 0.000 0.713 188 K HN 0.758 nan 8.250 nan 0.000 0.444 189 K N 0.566 120.908 120.400 -0.097 0.000 2.026 189 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 189 K C 2.050 178.613 176.600 -0.062 0.000 1.048 189 K CA 1.934 58.162 56.287 -0.099 0.000 0.929 189 K CB -0.073 32.390 32.500 -0.063 0.000 0.713 189 K HN 0.038 nan 8.250 nan 0.000 0.439 190 E N 0.935 121.123 120.200 -0.020 0.000 2.107 190 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 190 E C 1.784 178.411 176.600 0.044 0.000 0.982 190 E CA 1.109 57.518 56.400 0.015 0.000 0.809 190 E CB -0.131 29.587 29.700 0.029 0.000 0.756 190 E HN 0.385 nan 8.360 nan 0.000 0.459 191 I N 0.053 120.652 120.570 0.048 0.000 2.163 191 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 191 I C 2.359 178.563 176.117 0.146 0.000 1.085 191 I CA 1.341 62.710 61.300 0.115 0.000 1.347 191 I CB -0.704 37.382 38.000 0.143 0.000 1.044 191 I HN 0.277 nan 8.210 nan 0.000 0.408 192 G N 0.760 109.540 108.800 -0.033 0.000 2.440 192 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 192 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 192 G C 1.797 176.760 174.900 0.106 0.000 1.154 192 G CA 0.561 45.594 45.100 -0.112 0.000 0.767 192 G HN 0.319 nan 8.290 nan 0.000 0.552 193 R N -0.567 119.963 120.500 0.049 0.000 2.073 193 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 193 R C 2.708 179.074 176.300 0.110 0.000 1.134 193 R CA 1.351 57.490 56.100 0.065 0.000 0.952 193 R CB -0.808 29.513 30.300 0.034 0.000 0.850 193 R HN 0.379 nan 8.270 nan 0.000 0.433 194 C N 0.359 119.741 119.300 0.136 0.000 2.429 194 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 194 C C 2.424 177.533 174.990 0.199 0.000 1.262 194 C CA 0.315 59.424 59.018 0.152 0.000 1.733 194 C CB -1.031 26.809 27.740 0.167 0.000 2.010 194 C HN 0.470 nan 8.230 nan 0.000 0.483 195 F N 2.493 122.518 119.950 0.125 0.000 2.043 195 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 195 F C 2.319 178.202 175.800 0.140 0.000 1.121 195 F CA 1.963 60.066 58.000 0.172 0.000 1.199 195 F CB -0.582 38.564 39.000 0.243 0.000 0.968 195 F HN 0.164 nan 8.300 nan 0.000 0.478 196 K N -0.158 120.200 120.400 -0.071 0.000 2.057 196 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 196 K C 1.980 178.494 176.600 -0.143 0.000 1.049 196 K CA 1.467 57.623 56.287 -0.219 0.000 0.931 196 K CB -0.666 31.828 32.500 -0.011 0.000 0.714 196 K HN 0.254 nan 8.250 nan 0.000 0.440 197 L N 1.427 122.625 121.223 -0.041 0.000 2.042 197 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 197 L C 2.146 178.996 176.870 -0.034 0.000 1.076 197 L CA 1.484 56.311 54.840 -0.022 0.000 0.749 197 L CB -0.496 41.573 42.059 0.016 0.000 0.893 197 L HN 0.172 nan 8.230 nan 0.000 0.432 198 I N -1.515 119.038 120.570 -0.027 0.000 2.202 198 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 198 I C 2.353 178.434 176.117 -0.060 0.000 1.091 198 I CA 0.933 62.225 61.300 -0.014 0.000 1.368 198 I CB -0.244 37.784 38.000 0.047 0.000 1.058 198 I HN 0.187 nan 8.210 nan 0.000 0.410 199 L N 0.261 121.393 121.223 -0.151 0.000 2.013 199 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 199 L C 2.664 179.479 176.870 -0.093 0.000 1.073 199 L CA 1.314 56.061 54.840 -0.154 0.000 0.753 199 L CB -0.678 41.211 42.059 -0.283 0.000 0.890 199 L HN 0.186 nan 8.230 nan 0.000 0.432 200 K N 0.289 120.636 120.400 -0.090 0.000 2.009 200 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 200 K C 2.151 178.729 176.600 -0.038 0.000 1.049 200 K CA 1.702 57.956 56.287 -0.055 0.000 0.929 200 K CB -0.838 31.634 32.500 -0.047 0.000 0.714 200 K HN 0.282 nan 8.250 nan 0.000 0.440 201 A N 0.117 122.917 122.820 -0.034 0.000 1.933 201 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 201 A C 1.724 179.295 177.584 -0.021 0.000 1.175 201 A CA 1.318 53.340 52.037 -0.025 0.000 0.628 201 A CB -0.347 18.640 19.000 -0.022 0.000 0.814 201 A HN 0.191 nan 8.150 nan 0.000 0.444 202 L N 0.139 121.350 121.223 -0.020 0.000 2.612 202 L HA 0.122 4.462 4.340 -0.000 0.000 0.230 202 L C 0.187 177.048 176.870 -0.015 0.000 1.140 202 L CA 0.318 55.150 54.840 -0.013 0.000 0.896 202 L CB -0.588 41.469 42.059 -0.003 0.000 1.065 202 L HN 0.381 nan 8.230 nan 0.000 0.447 203 E N -0.325 119.862 120.200 -0.021 0.000 2.328 203 E HA -0.253 4.097 4.350 -0.000 0.000 0.233 203 E C 0.521 177.111 176.600 -0.017 0.000 1.219 203 E CA 1.063 57.452 56.400 -0.018 0.000 0.717 203 E CB -1.889 27.804 29.700 -0.013 0.000 1.210 203 E HN 0.420 nan 8.360 nan 0.000 0.381 204 T N -1.401 113.139 114.554 -0.023 0.000 2.858 204 T HA 0.695 5.045 4.350 -0.000 0.000 0.285 204 T C -0.574 174.111 174.700 -0.024 0.000 1.052 204 T CA 0.301 62.392 62.100 -0.016 0.000 1.009 204 T CB 1.824 70.688 68.868 -0.007 0.000 1.241 204 T HN 0.254 nan 8.240 nan 0.000 0.542 205 S N -0.372 115.324 115.700 -0.007 0.000 2.688 205 S HA 0.809 5.279 4.470 -0.000 0.000 0.275 205 S C -1.129 173.493 174.600 0.035 0.000 1.175 205 S CA -0.494 57.709 58.200 0.005 0.000 0.818 205 S CB 0.947 64.153 63.200 0.010 0.000 1.157 205 S HN 1.349 nan 8.310 nan 0.000 0.482 206 V N -1.496 118.461 119.914 0.071 0.000 2.925 206 V HA 0.723 4.842 4.120 -0.000 0.000 0.311 206 V C -1.652 174.483 176.094 0.068 0.000 1.104 206 V CA -1.220 61.127 62.300 0.077 0.000 0.954 206 V CB 1.315 33.220 31.823 0.137 0.000 1.022 206 V HN 0.908 nan 8.190 nan 0.000 0.427 207 D N 2.976 123.394 120.400 0.031 0.000 2.414 207 D HA 0.375 5.014 4.640 -0.000 0.000 0.242 207 D C 0.043 176.365 176.300 0.036 0.000 1.129 207 D CA -0.281 53.732 54.000 0.022 0.000 0.885 207 D CB 0.550 41.345 40.800 -0.008 0.000 1.198 207 D HN 0.572 nan 8.370 nan 0.000 0.437 208 L N 1.751 123.002 121.223 0.046 0.000 2.543 208 L HA 0.029 4.369 4.340 -0.000 0.000 0.285 208 L C -0.430 176.463 176.870 0.039 0.000 1.236 208 L CA -0.191 54.687 54.840 0.063 0.000 0.871 208 L CB -0.074 42.019 42.059 0.057 0.000 1.121 208 L HN 0.288 nan 8.230 nan 0.000 0.501 209 I N 1.836 122.446 120.570 0.067 0.000 2.638 209 I HA 0.488 4.658 4.170 -0.000 0.000 0.286 209 I C 0.696 176.850 176.117 0.063 0.000 1.088 209 I CA -0.337 60.994 61.300 0.052 0.000 1.397 209 I CB 0.080 38.177 38.000 0.162 0.000 1.414 209 I HN 0.700 nan 8.210 nan 0.000 0.566 210 T N -0.787 113.777 114.554 0.015 0.000 2.916 210 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 210 T C 1.089 175.832 174.700 0.070 0.000 1.064 210 T CA -0.031 62.087 62.100 0.030 0.000 1.011 210 T CB 1.220 70.075 68.868 -0.022 0.000 1.152 210 T HN 0.845 nan 8.240 nan 0.000 0.510 211 T N -1.050 113.551 114.554 0.079 0.000 2.665 211 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 211 T C 2.330 177.064 174.700 0.057 0.000 1.035 211 T CA 1.733 63.900 62.100 0.112 0.000 1.151 211 T CB -1.470 67.437 68.868 0.064 0.000 0.862 211 T HN 0.939 nan 8.240 nan 0.000 0.438 212 G N 1.519 110.307 108.800 -0.021 0.000 2.450 212 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 212 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 212 G C 1.341 176.138 174.900 -0.173 0.000 1.130 212 G CA 0.925 45.981 45.100 -0.073 0.000 0.760 212 G HN 0.534 nan 8.290 nan 0.000 0.557 213 D N -0.303 119.924 120.400 -0.287 0.000 2.389 213 D HA -0.037 4.603 4.640 -0.000 0.000 0.221 213 D C 1.092 176.841 176.300 -0.918 0.000 0.974 213 D CA 0.733 54.377 54.000 -0.594 0.000 0.923 213 D CB -0.013 40.328 40.800 -0.765 0.000 0.892 213 D HN 0.471 nan 8.370 nan 0.000 0.518 214 F N -1.404 118.340 119.950 -0.343 0.000 2.834 214 F HA 0.166 4.693 4.527 -0.000 0.000 0.332 214 F C 1.800 177.237 175.800 -0.605 0.000 1.056 214 F CA -0.397 57.178 58.000 -0.708 0.000 1.178 214 F CB -0.102 38.169 39.000 -1.216 0.000 1.037 214 F HN -0.241 nan 8.300 nan 0.000 0.580 215 M N 0.431 119.958 119.600 -0.122 0.000 2.082 215 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 215 M C 2.566 178.873 176.300 0.011 0.000 1.069 215 M CA 1.720 57.020 55.300 0.001 0.000 1.102 215 M CB -0.706 31.902 32.600 0.014 0.000 1.336 215 M HN 0.149 nan 8.290 nan 0.000 0.404 216 S N -0.431 115.242 115.700 -0.045 0.000 2.363 216 S HA -0.231 4.239 4.470 -0.000 0.000 0.218 216 S C 2.165 176.778 174.600 0.022 0.000 1.035 216 S CA 1.941 60.132 58.200 -0.016 0.000 1.043 216 S CB -0.457 62.712 63.200 -0.051 0.000 0.986 216 S HN 0.562 nan 8.310 nan 0.000 0.423 217 R N -0.834 119.660 120.500 -0.010 0.000 2.091 217 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 217 R C 2.083 178.522 176.300 0.233 0.000 1.136 217 R CA 1.895 58.038 56.100 0.072 0.000 0.959 217 R CB -0.551 29.781 30.300 0.052 0.000 0.856 217 R HN 0.449 nan 8.270 nan 0.000 0.437 218 F N 0.947 120.954 119.950 0.095 0.000 2.026 218 F HA -0.232 4.295 4.527 -0.000 0.000 0.296 218 F C 2.716 178.550 175.800 0.058 0.000 1.133 218 F CA 0.721 58.768 58.000 0.078 0.000 1.188 218 F CB -1.404 37.650 39.000 0.090 0.000 0.968 218 F HN 0.140 nan 8.300 nan 0.000 0.476 219 C N -0.634 118.832 119.300 0.275 0.000 2.403 219 C HA -0.201 4.259 4.460 -0.000 0.000 0.279 219 C C 3.223 178.284 174.990 0.118 0.000 1.269 219 C CA 1.430 60.545 59.018 0.162 0.000 1.774 219 C CB -1.378 26.437 27.740 0.125 0.000 1.993 219 C HN 0.594 nan 8.230 nan 0.000 0.496 220 S N 0.955 116.724 115.700 0.114 0.000 2.338 220 S HA -0.159 4.311 4.470 -0.000 0.000 0.218 220 S C 1.655 176.304 174.600 0.082 0.000 1.032 220 S CA 1.631 59.880 58.200 0.082 0.000 0.999 220 S CB -0.631 62.611 63.200 0.071 0.000 0.905 220 S HN 0.729 nan 8.310 nan 0.000 0.439 221 N N 0.584 119.348 118.700 0.106 0.000 2.430 221 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 221 N C 1.241 176.787 175.510 0.060 0.000 1.032 221 N CA 0.902 54.002 53.050 0.084 0.000 0.893 221 N CB -0.181 38.367 38.487 0.103 0.000 0.957 221 N HN 0.422 nan 8.380 nan 0.000 0.442 222 L N 0.219 121.484 121.223 0.070 0.000 2.607 222 L HA 0.155 4.495 4.340 -0.000 0.000 0.228 222 L C 0.249 177.147 176.870 0.046 0.000 1.123 222 L CA -0.267 54.603 54.840 0.050 0.000 0.890 222 L CB 0.063 42.156 42.059 0.057 0.000 1.103 222 L HN 0.192 nan 8.230 nan 0.000 0.468 223 C N 1.096 120.425 119.300 0.049 0.000 4.167 223 C HA -0.177 4.283 4.460 -0.000 0.000 0.302 223 C C 0.722 175.737 174.990 0.041 0.000 1.384 223 C CA -0.112 58.929 59.018 0.040 0.000 2.041 223 C CB -3.206 24.552 27.740 0.030 0.000 1.303 223 C HN 0.301 nan 8.230 nan 0.000 0.718 224 L N 2.215 123.469 121.223 0.052 0.000 2.307 224 L HA 0.500 4.840 4.340 -0.000 0.000 0.282 224 L C -1.250 175.651 176.870 0.051 0.000 1.051 224 L CA -1.572 53.300 54.840 0.054 0.000 0.804 224 L CB 0.868 42.969 42.059 0.070 0.000 1.197 224 L HN 0.089 nan 8.230 nan 0.000 0.431 225 P HA -0.037 nan 4.420 nan 0.000 0.264 225 P C 0.106 177.434 177.300 0.046 0.000 1.193 225 P CA -0.269 62.853 63.100 0.036 0.000 0.763 225 P CB 1.059 32.775 31.700 0.025 0.000 0.810 226 K N 3.487 123.909 120.400 0.038 0.000 2.207 226 K HA -0.267 4.052 4.320 -0.000 0.000 0.208 226 K C 1.962 178.596 176.600 0.057 0.000 1.046 226 K CA 1.865 58.177 56.287 0.041 0.000 0.929 226 K CB -0.493 32.023 32.500 0.027 0.000 0.720 226 K HN 0.333 nan 8.250 nan 0.000 0.463 227 Q N 0.012 119.843 119.800 0.052 0.000 2.084 227 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 227 Q C 2.173 178.275 176.000 0.172 0.000 0.978 227 Q CA 1.977 57.824 55.803 0.074 0.000 0.844 227 Q CB -0.382 28.356 28.738 0.001 0.000 0.898 227 Q HN 0.468 nan 8.270 nan 0.000 0.426 228 V N -1.186 118.823 119.914 0.159 0.000 2.307 228 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 228 V C 2.378 178.549 176.094 0.129 0.000 1.045 228 V CA 2.211 64.629 62.300 0.197 0.000 1.024 228 V CB -1.160 30.752 31.823 0.148 0.000 0.651 228 V HN 0.326 nan 8.190 nan 0.000 0.449 229 Q N -0.299 119.560 119.800 0.099 0.000 2.133 229 Q HA -0.276 4.064 4.340 -0.000 0.000 0.208 229 Q C 2.251 178.294 176.000 0.071 0.000 0.991 229 Q CA 2.882 58.733 55.803 0.080 0.000 0.867 229 Q CB -0.289 28.490 28.738 0.068 0.000 0.911 229 Q HN 0.713 nan 8.270 nan 0.000 0.417 230 M N -0.440 119.210 119.600 0.084 0.000 2.132 230 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 230 M C 2.336 178.683 176.300 0.078 0.000 1.065 230 M CA 1.230 56.580 55.300 0.083 0.000 1.122 230 M CB -0.316 32.340 32.600 0.093 0.000 1.365 230 M HN 0.420 nan 8.290 nan 0.000 0.411 231 A N 0.754 123.623 122.820 0.082 0.000 1.859 231 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 231 A C 2.368 179.864 177.584 -0.145 0.000 1.198 231 A CA 2.338 54.324 52.037 -0.085 0.000 0.629 231 A CB -1.204 17.696 19.000 -0.166 0.000 0.830 231 A HN 0.498 nan 8.150 nan 0.000 0.446 232 A N -1.015 121.756 122.820 -0.082 0.000 1.859 232 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 232 A C 2.323 179.890 177.584 -0.028 0.000 1.198 232 A CA 2.774 54.774 52.037 -0.062 0.000 0.629 232 A CB -1.677 17.337 19.000 0.024 0.000 0.830 232 A HN 0.496 nan 8.150 nan 0.000 0.446 233 T N -1.270 113.293 114.554 0.014 0.000 2.653 233 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 233 T C 1.825 176.523 174.700 -0.003 0.000 1.035 233 T CA 2.224 64.333 62.100 0.015 0.000 1.154 233 T CB -0.546 68.338 68.868 0.028 0.000 0.862 233 T HN 0.787 nan 8.240 nan 0.000 0.441 234 H N 0.841 119.868 119.070 -0.073 0.000 2.293 234 H HA 0.028 4.584 4.556 -0.000 0.000 0.300 234 H C 2.111 177.369 175.328 -0.116 0.000 1.082 234 H CA 1.626 57.626 56.048 -0.081 0.000 1.308 234 H CB -0.439 29.272 29.762 -0.085 0.000 1.375 234 H HN 0.324 nan 8.280 nan 0.000 0.495 235 I N 0.475 121.009 120.570 -0.061 0.000 2.113 235 I HA -0.362 3.808 4.170 -0.000 0.000 0.242 235 I C 2.792 178.835 176.117 -0.124 0.000 1.064 235 I CA 1.259 62.464 61.300 -0.160 0.000 1.320 235 I CB -0.718 37.098 38.000 -0.306 0.000 1.028 235 I HN 0.452 nan 8.210 nan 0.000 0.406 236 A N 0.743 123.512 122.820 -0.085 0.000 1.851 236 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 236 A C 2.492 180.034 177.584 -0.070 0.000 1.195 236 A CA 1.937 53.946 52.037 -0.047 0.000 0.622 236 A CB -0.814 18.183 19.000 -0.006 0.000 0.831 236 A HN 0.311 nan 8.150 nan 0.000 0.444 237 R N -0.711 119.727 120.500 -0.103 0.000 2.112 237 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 237 R C 2.297 178.510 176.300 -0.145 0.000 1.137 237 R CA 1.913 57.939 56.100 -0.124 0.000 0.944 237 R CB -0.272 29.926 30.300 -0.171 0.000 0.857 237 R HN 0.380 nan 8.270 nan 0.000 0.435 238 K N -0.035 120.236 120.400 -0.216 0.000 2.009 238 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 238 K C 2.024 178.570 176.600 -0.091 0.000 1.049 238 K CA 1.447 57.629 56.287 -0.175 0.000 0.929 238 K CB -0.494 31.890 32.500 -0.193 0.000 0.714 238 K HN 0.221 nan 8.250 nan 0.000 0.440 239 A N 0.967 123.740 122.820 -0.078 0.000 1.884 239 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 239 A C 2.478 180.043 177.584 -0.032 0.000 1.197 239 A CA 2.373 54.382 52.037 -0.046 0.000 0.637 239 A CB -0.919 18.058 19.000 -0.039 0.000 0.827 239 A HN 0.138 nan 8.150 nan 0.000 0.450 240 V N -0.392 119.502 119.914 -0.033 0.000 2.358 240 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 240 V C 2.396 178.477 176.094 -0.022 0.000 1.047 240 V CA 2.255 64.544 62.300 -0.019 0.000 1.035 240 V CB -0.836 30.978 31.823 -0.015 0.000 0.658 240 V HN 0.650 nan 8.190 nan 0.000 0.452 241 E N -0.105 120.073 120.200 -0.037 0.000 2.085 241 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 241 E C 1.876 178.462 176.600 -0.023 0.000 0.994 241 E CA 1.036 57.416 56.400 -0.033 0.000 0.801 241 E CB -0.105 29.566 29.700 -0.049 0.000 0.743 241 E HN 0.292 nan 8.360 nan 0.000 0.453 242 L N 0.649 121.858 121.223 -0.024 0.000 2.610 242 L HA -0.033 4.307 4.340 -0.000 0.000 0.232 242 L C 0.223 177.087 176.870 -0.010 0.000 1.149 242 L CA 0.907 55.738 54.840 -0.015 0.000 0.872 242 L CB -1.020 41.029 42.059 -0.016 0.000 0.992 242 L HN 0.148 nan 8.230 nan 0.000 0.447 243 D N -0.973 119.422 120.400 -0.009 0.000 2.699 243 D HA -0.245 4.395 4.640 -0.000 0.000 0.239 243 D C 1.073 177.372 176.300 -0.001 0.000 1.136 243 D CA 0.452 54.450 54.000 -0.003 0.000 0.668 243 D CB -0.976 39.824 40.800 -0.000 0.000 1.060 243 D HN 0.305 nan 8.370 nan 0.000 0.429 244 L N -0.849 120.372 121.223 -0.004 0.000 2.375 244 L HA 0.071 4.411 4.340 -0.000 0.000 0.215 244 L C 1.637 178.509 176.870 0.004 0.000 1.108 244 L CA 0.715 55.554 54.840 -0.002 0.000 0.830 244 L CB 0.154 42.208 42.059 -0.008 0.000 0.959 244 L HN 0.290 nan 8.230 nan 0.000 0.457 245 V N -2.936 116.982 119.914 0.007 0.000 2.699 245 V HA 0.365 4.485 4.120 -0.000 0.000 0.311 245 V C -2.441 173.662 176.094 0.015 0.000 1.160 245 V CA -1.668 60.640 62.300 0.013 0.000 1.313 245 V CB -0.508 31.325 31.823 0.017 0.000 1.553 245 V HN -0.036 nan 8.190 nan 0.000 0.630 246 P HA 0.214 nan 4.420 nan 0.000 0.264 246 P C 1.185 178.495 177.300 0.017 0.000 1.193 246 P CA 1.923 65.031 63.100 0.014 0.000 0.763 246 P CB 1.111 32.818 31.700 0.012 0.000 0.810 247 G N 2.665 111.478 108.800 0.021 0.000 2.234 247 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 247 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 247 G C 0.339 175.254 174.900 0.024 0.000 0.987 247 G CA -0.244 44.869 45.100 0.022 0.000 0.625 247 G HN 0.602 nan 8.290 nan 0.000 0.532 248 R N 1.016 121.531 120.500 0.025 0.000 2.582 248 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 248 R C 0.687 177.009 176.300 0.036 0.000 1.078 248 R CA 0.041 56.157 56.100 0.026 0.000 1.127 248 R CB 0.511 30.826 30.300 0.025 0.000 1.038 248 R HN 0.411 nan 8.270 nan 0.000 0.500 249 S N 1.403 117.124 115.700 0.036 0.000 2.565 249 S HA 0.161 4.631 4.470 -0.000 0.000 0.276 249 S C -1.515 173.120 174.600 0.060 0.000 1.326 249 S CA -1.332 56.898 58.200 0.050 0.000 1.045 249 S CB 0.682 63.907 63.200 0.043 0.000 0.918 249 S HN 0.247 nan 8.310 nan 0.000 0.505 250 P HA -0.095 nan 4.420 nan 0.000 0.217 250 P C 1.090 178.458 177.300 0.113 0.000 1.148 250 P CA 1.276 64.443 63.100 0.112 0.000 0.828 250 P CB 0.012 31.807 31.700 0.159 0.000 0.783 251 I N -1.484 119.118 120.570 0.053 0.000 2.394 251 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 251 I C 2.116 178.258 176.117 0.043 0.000 1.136 251 I CA 1.254 62.539 61.300 -0.025 0.000 1.425 251 I CB -0.548 37.333 38.000 -0.198 0.000 1.079 251 I HN -0.052 nan 8.210 nan 0.000 0.425 252 S N 0.543 116.258 115.700 0.026 0.000 2.345 252 S HA -0.124 4.346 4.470 -0.000 0.000 0.220 252 S C 2.142 176.771 174.600 0.048 0.000 1.031 252 S CA 1.211 59.422 58.200 0.020 0.000 0.996 252 S CB -0.344 62.863 63.200 0.012 0.000 0.882 252 S HN 0.209 nan 8.310 nan 0.000 0.445 253 V N 2.380 122.330 119.914 0.060 0.000 2.332 253 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 253 V C 2.686 178.836 176.094 0.093 0.000 1.055 253 V CA 1.670 64.010 62.300 0.068 0.000 1.038 253 V CB -1.375 30.482 31.823 0.056 0.000 0.651 253 V HN 0.534 nan 8.190 nan 0.000 0.450 254 A N 0.264 123.159 122.820 0.125 0.000 1.892 254 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 254 A C 2.466 180.164 177.584 0.189 0.000 1.188 254 A CA 2.468 54.612 52.037 0.178 0.000 0.631 254 A CB -0.959 18.201 19.000 0.268 0.000 0.822 254 A HN 0.607 nan 8.150 nan 0.000 0.447 255 A N -0.338 122.575 122.820 0.154 0.000 1.908 255 A HA 0.114 4.433 4.320 -0.000 0.000 0.218 255 A C 2.508 180.161 177.584 0.115 0.000 1.181 255 A CA 2.318 54.408 52.037 0.088 0.000 0.627 255 A CB -1.017 17.973 19.000 -0.017 0.000 0.818 255 A HN 1.137 nan 8.150 nan 0.000 0.445 256 A N -0.324 122.566 122.820 0.117 0.000 1.930 256 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 256 A C 2.495 180.234 177.584 0.258 0.000 1.175 256 A CA 1.953 54.105 52.037 0.192 0.000 0.627 256 A CB -0.949 18.156 19.000 0.174 0.000 0.815 256 A HN 1.021 nan 8.150 nan 0.000 0.443 257 A N 0.250 123.162 122.820 0.154 0.000 1.877 257 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 257 A C 2.108 179.752 177.584 0.099 0.000 1.186 257 A CA 1.485 53.574 52.037 0.086 0.000 0.620 257 A CB -0.647 18.370 19.000 0.028 0.000 0.822 257 A HN 0.497 nan 8.150 nan 0.000 0.443 258 I N -1.903 118.750 120.570 0.138 0.000 2.163 258 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 258 I C 2.510 178.724 176.117 0.162 0.000 1.085 258 I CA 2.127 63.509 61.300 0.136 0.000 1.347 258 I CB -0.659 37.437 38.000 0.159 0.000 1.044 258 I HN 0.557 nan 8.210 nan 0.000 0.408 259 Y N 1.405 121.748 120.300 0.071 0.000 2.081 259 Y HA -0.366 4.184 4.550 -0.000 0.000 0.280 259 Y C 2.812 178.790 175.900 0.130 0.000 1.163 259 Y CA 2.195 60.333 58.100 0.063 0.000 1.135 259 Y CB -0.243 38.228 38.460 0.018 0.000 0.970 259 Y HN 0.030 nan 8.280 nan 0.000 0.498 260 M N -0.075 119.731 119.600 0.344 0.000 2.080 260 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 260 M C 2.303 178.724 176.300 0.201 0.000 1.068 260 M CA 2.234 57.738 55.300 0.339 0.000 1.109 260 M CB -0.400 32.407 32.600 0.346 0.000 1.342 260 M HN 0.458 nan 8.290 nan 0.000 0.405 261 A N -0.513 122.339 122.820 0.054 0.000 1.851 261 A HA -0.219 4.100 4.320 -0.000 0.000 0.216 261 A C 2.213 179.879 177.584 0.138 0.000 1.195 261 A CA 2.445 54.504 52.037 0.037 0.000 0.622 261 A CB -1.469 17.499 19.000 -0.054 0.000 0.831 261 A HN 0.647 nan 8.150 nan 0.000 0.444 262 S N -1.168 114.577 115.700 0.075 0.000 2.387 262 S HA -0.290 4.180 4.470 -0.000 0.000 0.230 262 S C 2.101 176.710 174.600 0.016 0.000 1.035 262 S CA 2.104 60.334 58.200 0.048 0.000 1.014 262 S CB -0.377 62.832 63.200 0.015 0.000 0.836 262 S HN 0.541 nan 8.310 nan 0.000 0.466 263 Q N 0.105 119.871 119.800 -0.057 0.000 2.436 263 Q HA 0.335 4.675 4.340 -0.000 0.000 0.209 263 Q C 1.778 177.833 176.000 0.091 0.000 0.965 263 Q CA 1.034 56.794 55.803 -0.071 0.000 0.910 263 Q CB -0.332 28.255 28.738 -0.251 0.000 0.980 263 Q HN 0.676 nan 8.270 nan 0.000 0.491 264 A N -1.416 121.520 122.820 0.193 0.000 2.308 264 A HA 0.295 4.615 4.320 -0.000 0.000 0.217 264 A C 0.562 178.272 177.584 0.209 0.000 1.216 264 A CA -0.042 52.146 52.037 0.251 0.000 0.864 264 A CB 0.464 19.609 19.000 0.242 0.000 0.902 264 A HN 0.163 nan 8.150 nan 0.000 0.499 265 S N -1.997 113.803 115.700 0.167 0.000 2.726 265 S HA 0.608 5.078 4.470 -0.000 0.000 0.308 265 S C 1.297 175.933 174.600 0.061 0.000 1.115 265 S CA -0.052 58.215 58.200 0.113 0.000 0.965 265 S CB 1.621 64.904 63.200 0.138 0.000 1.145 265 S HN 0.477 nan 8.310 nan 0.000 0.532 266 A N 0.271 123.110 122.820 0.031 0.000 1.968 266 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 266 A C 0.661 178.257 177.584 0.020 0.000 1.169 266 A CA 1.035 53.084 52.037 0.020 0.000 0.638 266 A CB -0.419 18.584 19.000 0.005 0.000 0.812 266 A HN 0.726 nan 8.150 nan 0.000 0.446 267 E N 1.498 121.714 120.200 0.027 0.000 2.392 267 E HA 0.165 4.515 4.350 -0.000 0.000 0.307 267 E C -0.446 176.169 176.600 0.025 0.000 1.505 267 E CA -0.044 56.371 56.400 0.026 0.000 1.716 267 E CB -0.070 29.648 29.700 0.030 0.000 1.450 267 E HN 0.462 nan 8.360 nan 0.000 0.484 268 K N 1.439 121.847 120.400 0.014 0.000 2.414 268 K HA 0.222 4.542 4.320 -0.000 0.000 0.272 268 K C 0.322 176.917 176.600 -0.009 0.000 0.993 268 K CA -0.133 56.148 56.287 -0.010 0.000 0.964 268 K CB 0.606 33.090 32.500 -0.025 0.000 0.925 268 K HN 0.015 nan 8.250 nan 0.000 0.487 269 R N 0.590 121.075 120.500 -0.025 0.000 2.807 269 R HA 0.314 4.654 4.340 -0.000 0.000 0.276 269 R C -0.345 175.977 176.300 0.038 0.000 0.979 269 R CA -0.776 55.332 56.100 0.014 0.000 0.928 269 R CB 1.839 32.162 30.300 0.039 0.000 1.191 269 R HN 0.639 nan 8.270 nan 0.000 0.471 270 T N 0.465 115.061 114.554 0.071 0.000 2.909 270 T HA 0.120 4.469 4.350 -0.000 0.000 0.286 270 T C 1.169 175.961 174.700 0.153 0.000 1.002 270 T CA -0.217 61.954 62.100 0.119 0.000 1.074 270 T CB 0.847 69.749 68.868 0.057 0.000 0.984 270 T HN 0.411 nan 8.240 nan 0.000 0.495 271 Q N 2.017 121.926 119.800 0.182 0.000 2.133 271 Q HA -0.224 4.115 4.340 -0.000 0.000 0.208 271 Q C 1.901 177.874 176.000 -0.045 0.000 0.991 271 Q CA 1.821 57.605 55.803 -0.032 0.000 0.867 271 Q CB -0.133 28.466 28.738 -0.233 0.000 0.911 271 Q HN 0.507 nan 8.270 nan 0.000 0.417 272 K N 0.997 121.381 120.400 -0.026 0.000 2.057 272 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 272 K C 1.677 178.255 176.600 -0.037 0.000 1.049 272 K CA 1.431 57.695 56.287 -0.039 0.000 0.931 272 K CB 0.027 32.510 32.500 -0.027 0.000 0.714 272 K HN 0.199 nan 8.250 nan 0.000 0.440 273 E N -0.107 120.085 120.200 -0.013 0.000 2.023 273 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 273 E C 1.995 178.569 176.600 -0.045 0.000 1.003 273 E CA 1.756 58.146 56.400 -0.018 0.000 0.809 273 E CB -0.182 29.522 29.700 0.006 0.000 0.755 273 E HN 0.260 nan 8.360 nan 0.000 0.449 274 I N 0.690 121.243 120.570 -0.029 0.000 2.163 274 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 274 I C 2.571 178.591 176.117 -0.161 0.000 1.085 274 I CA 1.245 62.500 61.300 -0.076 0.000 1.347 274 I CB -0.736 37.264 38.000 -0.001 0.000 1.044 274 I HN 0.214 nan 8.210 nan 0.000 0.408 275 G N 0.648 109.373 108.800 -0.125 0.000 2.440 275 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 275 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 275 G C 1.258 176.065 174.900 -0.153 0.000 1.154 275 G CA 1.135 46.148 45.100 -0.145 0.000 0.767 275 G HN 0.306 nan 8.290 nan 0.000 0.552 276 D N 0.394 120.723 120.400 -0.119 0.000 2.144 276 D HA -0.069 4.570 4.640 -0.000 0.000 0.200 276 D C 2.481 178.701 176.300 -0.135 0.000 0.978 276 D CA 0.370 54.309 54.000 -0.102 0.000 0.833 276 D CB -0.036 40.725 40.800 -0.066 0.000 0.961 276 D HN 0.193 nan 8.370 nan 0.000 0.470 277 I N 1.027 121.488 120.570 -0.183 0.000 2.233 277 I HA -0.088 4.082 4.170 -0.000 0.000 0.243 277 I C 2.356 178.178 176.117 -0.493 0.000 1.093 277 I CA 0.546 61.703 61.300 -0.238 0.000 1.380 277 I CB -1.268 36.610 38.000 -0.202 0.000 1.067 277 I HN -0.135 nan 8.210 nan 0.000 0.413 278 A N -0.101 122.276 122.820 -0.739 0.000 2.119 278 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 278 A C 1.851 179.176 177.584 -0.431 0.000 1.153 278 A CA 1.061 52.437 52.037 -1.102 0.000 0.692 278 A CB -0.758 17.698 19.000 -0.907 0.000 0.799 278 A HN 0.599 nan 8.150 nan 0.000 0.458 279 G N -1.183 107.461 108.800 -0.260 0.000 2.182 279 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.248 279 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.248 279 G C 0.095 174.929 174.900 -0.111 0.000 1.042 279 G CA 0.511 45.532 45.100 -0.132 0.000 0.775 279 G HN 1.753 nan 8.290 nan 0.000 0.501 280 V N -3.355 116.479 119.914 -0.132 0.000 2.962 280 V HA 0.974 5.094 4.120 -0.000 0.000 0.313 280 V C 0.501 176.539 176.094 -0.093 0.000 1.099 280 V CA -0.851 61.390 62.300 -0.098 0.000 0.971 280 V CB 1.624 33.389 31.823 -0.097 0.000 1.028 280 V HN 1.762 nan 8.190 nan 0.000 0.430 281 A N 1.961 124.736 122.820 -0.075 0.000 2.407 281 A HA 0.468 4.788 4.320 -0.000 0.000 0.248 281 A C 1.089 178.620 177.584 -0.090 0.000 1.082 281 A CA 0.328 52.321 52.037 -0.074 0.000 0.785 281 A CB 0.121 19.086 19.000 -0.058 0.000 1.020 281 A HN 1.213 nan 8.150 nan 0.000 0.489 282 D N 1.863 122.204 120.400 -0.098 0.000 2.221 282 D HA -0.204 4.436 4.640 -0.000 0.000 0.204 282 D C 1.546 177.766 176.300 -0.134 0.000 0.982 282 D CA 1.642 55.563 54.000 -0.132 0.000 0.857 282 D CB -0.977 39.750 40.800 -0.123 0.000 0.934 282 D HN 0.555 nan 8.370 nan 0.000 0.475 283 V N -0.524 119.333 119.914 -0.095 0.000 2.453 283 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 283 V C 2.021 178.072 176.094 -0.071 0.000 1.048 283 V CA 2.112 64.364 62.300 -0.080 0.000 1.049 283 V CB -1.019 30.770 31.823 -0.056 0.000 0.672 283 V HN 0.168 nan 8.190 nan 0.000 0.457 284 T N 1.435 115.950 114.554 -0.066 0.000 2.746 284 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 284 T C 1.841 176.507 174.700 -0.057 0.000 1.039 284 T CA 2.334 64.404 62.100 -0.051 0.000 1.142 284 T CB -0.445 68.394 68.868 -0.049 0.000 0.866 284 T HN 0.551 nan 8.240 nan 0.000 0.444 285 I N 0.664 121.176 120.570 -0.098 0.000 2.252 285 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 285 I C 2.794 178.840 176.117 -0.119 0.000 1.102 285 I CA 1.240 62.467 61.300 -0.122 0.000 1.385 285 I CB -0.386 37.477 38.000 -0.229 0.000 1.064 285 I HN 0.125 nan 8.210 nan 0.000 0.414 286 R N 0.509 120.915 120.500 -0.156 0.000 2.105 286 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 286 R C 2.370 178.682 176.300 0.020 0.000 1.135 286 R CA 1.301 57.335 56.100 -0.110 0.000 0.967 286 R CB -0.304 29.925 30.300 -0.117 0.000 0.861 286 R HN 0.508 nan 8.270 nan 0.000 0.442 287 Q N -0.037 119.764 119.800 0.001 0.000 2.020 287 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 287 Q C 2.249 178.278 176.000 0.049 0.000 0.982 287 Q CA 1.788 57.605 55.803 0.022 0.000 0.838 287 Q CB -0.125 28.616 28.738 0.004 0.000 0.899 287 Q HN 0.266 nan 8.270 nan 0.000 0.423 288 S N 0.412 116.142 115.700 0.050 0.000 2.383 288 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 288 S C 1.697 176.357 174.600 0.100 0.000 1.026 288 S CA 1.020 59.257 58.200 0.061 0.000 0.981 288 S CB -0.427 62.805 63.200 0.055 0.000 0.818 288 S HN 0.421 nan 8.310 nan 0.000 0.472 289 Y N 2.395 122.699 120.300 0.006 0.000 2.224 289 Y HA -0.100 4.450 4.550 -0.000 0.000 0.289 289 Y C 2.300 178.257 175.900 0.095 0.000 1.146 289 Y CA 1.407 59.543 58.100 0.061 0.000 1.182 289 Y CB -0.146 38.325 38.460 0.018 0.000 0.983 289 Y HN 0.048 nan 8.280 nan 0.000 0.524 290 R N -0.139 120.461 120.500 0.166 0.000 2.120 290 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 290 R C 2.108 178.428 176.300 0.034 0.000 1.123 290 R CA 1.621 57.770 56.100 0.082 0.000 0.975 290 R CB -0.298 30.053 30.300 0.084 0.000 0.866 290 R HN 0.414 nan 8.270 nan 0.000 0.446 291 L N 0.305 121.543 121.223 0.024 0.000 2.179 291 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 291 L C 2.232 179.098 176.870 -0.006 0.000 1.096 291 L CA 0.793 55.642 54.840 0.016 0.000 0.779 291 L CB -0.171 41.898 42.059 0.018 0.000 0.922 291 L HN 0.256 nan 8.230 nan 0.000 0.443 292 I N -4.921 115.626 120.570 -0.040 0.000 3.228 292 I HA -0.143 4.027 4.170 -0.000 0.000 0.279 292 I C 2.531 178.592 176.117 -0.094 0.000 1.221 292 I CA 0.461 61.724 61.300 -0.060 0.000 1.458 292 I CB -0.544 37.422 38.000 -0.056 0.000 1.105 292 I HN 0.021 nan 8.210 nan 0.000 0.445 293 Y N 3.509 123.614 120.300 -0.325 0.000 2.151 293 Y HA -0.128 4.422 4.550 -0.000 0.000 0.284 293 Y C -0.543 175.288 175.900 -0.115 0.000 1.166 293 Y CA 2.158 60.063 58.100 -0.326 0.000 1.163 293 Y CB -1.481 36.700 38.460 -0.465 0.000 0.974 293 Y HN 0.185 nan 8.280 nan 0.000 0.511 294 P HA -0.129 nan 4.420 nan 0.000 0.223 294 P C 0.608 177.829 177.300 -0.130 0.000 1.144 294 P CA 1.652 64.692 63.100 -0.100 0.000 0.783 294 P CB 0.069 31.771 31.700 0.004 0.000 0.771 295 R N -1.700 118.734 120.500 -0.111 0.000 2.629 295 R HA 0.357 4.697 4.340 -0.000 0.000 0.386 295 R C 1.506 177.781 176.300 -0.042 0.000 1.071 295 R CA 0.055 56.115 56.100 -0.067 0.000 1.104 295 R CB 0.162 30.443 30.300 -0.032 0.000 1.370 295 R HN 0.050 nan 8.270 nan 0.000 0.574 296 A N 3.025 125.790 122.820 -0.091 0.000 1.896 296 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 296 A C -0.424 177.295 177.584 0.224 0.000 1.206 296 A CA 1.605 53.680 52.037 0.064 0.000 0.647 296 A CB -1.281 17.708 19.000 -0.019 0.000 0.828 296 A HN 0.195 nan 8.150 nan 0.000 0.455 297 P HA -0.171 nan 4.420 nan 0.000 0.215 297 P C 0.117 177.507 177.300 0.150 0.000 1.157 297 P CA 1.744 64.902 63.100 0.095 0.000 0.868 297 P CB -0.393 31.297 31.700 -0.018 0.000 0.788 298 D N -0.629 119.828 120.400 0.095 0.000 2.348 298 D HA -0.023 4.616 4.640 -0.000 0.000 0.216 298 D C 2.056 178.431 176.300 0.125 0.000 0.970 298 D CA 0.581 54.637 54.000 0.093 0.000 0.889 298 D CB -0.673 40.156 40.800 0.048 0.000 0.912 298 D HN 0.265 nan 8.370 nan 0.000 0.524 299 L N -0.784 120.522 121.223 0.138 0.000 2.249 299 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 299 L C 0.567 177.497 176.870 0.101 0.000 1.090 299 L CA 0.102 54.992 54.840 0.083 0.000 0.802 299 L CB -0.091 41.944 42.059 -0.040 0.000 0.947 299 L HN -0.078 nan 8.230 nan 0.000 0.453 300 F N 0.816 120.783 119.950 0.027 0.000 2.444 300 F HA 0.175 4.702 4.527 -0.000 0.000 0.331 300 F C -1.735 173.953 175.800 -0.187 0.000 1.167 300 F CA -2.029 55.890 58.000 -0.135 0.000 1.262 300 F CB -0.422 38.460 39.000 -0.196 0.000 1.196 300 F HN -0.242 nan 8.300 nan 0.000 0.583 301 P HA 0.088 nan 4.420 nan 0.000 0.276 301 P C 0.637 177.933 177.300 -0.008 0.000 1.230 301 P CA 0.008 62.867 63.100 -0.401 0.000 0.776 301 P CB 0.628 32.141 31.700 -0.311 0.000 0.888 302 T N -0.785 113.763 114.554 -0.010 0.000 2.684 302 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 302 T C 0.587 175.350 174.700 0.105 0.000 1.032 302 T CA 1.556 63.698 62.100 0.070 0.000 1.155 302 T CB -0.773 68.123 68.868 0.047 0.000 0.857 302 T HN 0.306 nan 8.240 nan 0.000 0.457 303 D N 1.053 121.506 120.400 0.089 0.000 2.638 303 D HA 0.445 5.085 4.640 -0.000 0.000 0.245 303 D C -1.381 174.987 176.300 0.113 0.000 1.176 303 D CA -0.420 53.629 54.000 0.082 0.000 0.996 303 D CB -0.459 40.363 40.800 0.036 0.000 1.012 303 D HN 0.383 nan 8.370 nan 0.000 0.515 304 F N 2.139 122.083 119.950 -0.010 0.000 2.458 304 F HA 0.248 4.775 4.527 -0.000 0.000 0.336 304 F C 0.080 175.826 175.800 -0.090 0.000 1.114 304 F CA -1.227 56.722 58.000 -0.085 0.000 0.987 304 F CB 1.188 40.085 39.000 -0.172 0.000 1.130 304 F HN -0.206 nan 8.300 nan 0.000 0.458 305 K N 5.882 125.812 120.400 -0.784 0.000 2.150 305 K HA 0.174 4.494 4.320 -0.000 0.000 0.261 305 K C -1.043 175.298 176.600 -0.431 0.000 1.127 305 K CA -0.178 55.831 56.287 -0.463 0.000 0.989 305 K CB -1.145 31.107 32.500 -0.415 0.000 1.475 305 K HN 0.374 nan 8.250 nan 0.000 0.391 306 F N 3.422 123.308 119.950 -0.106 0.000 2.516 306 F HA -0.058 4.469 4.527 -0.000 0.000 0.351 306 F C 1.599 177.383 175.800 -0.027 0.000 1.208 306 F CA 0.254 58.252 58.000 -0.004 0.000 1.073 306 F CB 0.183 39.160 39.000 -0.039 0.000 1.203 306 F HN 0.643 nan 8.300 nan 0.000 0.602 307 D N 1.865 122.331 120.400 0.110 0.000 2.106 307 D HA -0.163 4.477 4.640 -0.000 0.000 0.191 307 D C 0.367 176.744 176.300 0.128 0.000 0.997 307 D CA 1.323 55.372 54.000 0.081 0.000 0.834 307 D CB 0.214 41.050 40.800 0.059 0.000 0.956 307 D HN 0.322 nan 8.370 nan 0.000 0.448 308 T N 2.902 117.576 114.554 0.200 0.000 2.797 308 T HA 0.383 4.733 4.350 -0.000 0.000 0.279 308 T C -2.413 172.421 174.700 0.224 0.000 0.991 308 T CA -1.311 60.891 62.100 0.169 0.000 0.979 308 T CB 2.196 71.150 68.868 0.144 0.000 0.943 308 T HN 0.110 nan 8.240 nan 0.000 0.444 309 P HA 0.011 nan 4.420 nan 0.000 0.268 309 P C 1.285 178.350 177.300 -0.391 0.000 1.208 309 P CA -0.221 62.717 63.100 -0.270 0.000 0.777 309 P CB 0.812 32.397 31.700 -0.190 0.000 0.875 310 V N 1.783 121.103 119.914 -0.990 0.000 2.453 310 V HA -0.282 3.838 4.120 -0.000 0.000 0.252 310 V C 1.392 177.366 176.094 -0.200 0.000 1.068 310 V CA 2.722 64.659 62.300 -0.606 0.000 1.070 310 V CB -1.079 30.292 31.823 -0.753 0.000 0.664 310 V HN 0.454 nan 8.190 nan 0.000 0.461 311 D N 0.383 120.669 120.400 -0.190 0.000 2.075 311 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 311 D C 2.023 178.355 176.300 0.054 0.000 0.985 311 D CA 1.603 55.568 54.000 -0.058 0.000 0.834 311 D CB -0.760 40.002 40.800 -0.064 0.000 0.987 311 D HN 0.510 nan 8.370 nan 0.000 0.452 312 K N 0.410 120.827 120.400 0.028 0.000 2.640 312 K HA -0.068 4.252 4.320 -0.000 0.000 0.193 312 K C 0.294 176.971 176.600 0.128 0.000 1.036 312 K CA -0.056 56.273 56.287 0.069 0.000 0.962 312 K CB -0.367 32.155 32.500 0.038 0.000 0.791 312 K HN 0.154 nan 8.250 nan 0.000 0.491 313 L N 2.245 123.587 121.223 0.198 0.000 2.461 313 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 313 L C -1.916 175.153 176.870 0.332 0.000 1.197 313 L CA -1.879 53.139 54.840 0.298 0.000 0.836 313 L CB 0.327 42.644 42.059 0.429 0.000 1.105 313 L HN 0.042 nan 8.230 nan 0.000 0.477 314 P HA -0.153 nan 4.420 nan 0.000 0.259 314 P C -0.715 176.635 177.300 0.082 0.000 1.155 314 P CA 0.584 63.762 63.100 0.130 0.000 0.759 314 P CB 0.194 31.925 31.700 0.052 0.000 0.753 315 Q N 3.012 122.793 119.800 -0.032 0.000 2.819 315 Q HA 0.168 4.507 4.340 -0.000 0.000 0.392 315 Q C 0.237 176.142 176.000 -0.160 0.000 1.088 315 Q CA -0.505 55.164 55.803 -0.223 0.000 1.062 315 Q CB -0.117 28.592 28.738 -0.049 0.000 1.369 315 Q HN 0.464 nan 8.270 nan 0.000 0.434 316 L N 0.000 121.163 121.223 -0.100 0.000 2.949 316 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 316 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 316 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502