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 1u4d_1_A DATA FIRST_RESID 117 DATA SEQUENCE LTCLIGEKDL RLLEKLGDGS FGVVRRGEWD APSGKTVSVA VKCXXXXXXX DATA SEQUENCE XPEAMDDFIR EVNAMHSLDH RNLIRLYGVV LTPPMKMVTE LAPLGSLLDR DATA SEQUENCE LRKHQGHFLL GTLSRYAVQV AEGMGYLESK RFIHRDLAAR NLLLATRDLV DATA SEQUENCE KIGDFGLMRA LPQXXDHYVM XXXXXVPFAW CAPESLKTRT FSHASDTWMF DATA SEQUENCE GVTLWEMFTY GQEPWIGLNG SQILHKIDKE GERLPRPEDC PQDIYNVMVQ DATA SEQUENCE CWAHKPEDRP TFVALRDFLL EAQ 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 117 L HA 0.000 nan 4.340 nan 0.000 0.249 117 L C 0.000 176.966 176.870 0.159 0.000 1.165 117 L CA 0.000 54.911 54.840 0.118 0.000 0.813 117 L CB 0.000 42.134 42.059 0.125 0.000 0.961 118 T N 1.283 115.956 114.554 0.199 0.000 2.809 118 T HA 0.585 4.935 4.350 -0.000 0.000 0.284 118 T C -0.724 174.058 174.700 0.137 0.000 0.992 118 T CA -0.286 61.928 62.100 0.189 0.000 0.957 118 T CB 0.823 69.859 68.868 0.281 0.000 0.942 118 T HN 0.589 nan 8.240 nan 0.000 0.439 119 C N 3.273 122.638 119.300 0.108 0.000 2.351 119 C HA 0.571 5.031 4.460 -0.000 0.000 0.359 119 C C 0.524 175.538 174.990 0.040 0.000 1.193 119 C CA -1.142 57.935 59.018 0.099 0.000 2.270 119 C CB 0.200 28.046 27.740 0.177 0.000 2.369 119 C HN 0.746 nan 8.230 nan 0.000 0.553 120 L N 2.412 123.665 121.223 0.050 0.000 2.349 120 L HA 0.459 4.799 4.340 -0.000 0.000 0.275 120 L C -0.266 176.637 176.870 0.054 0.000 1.115 120 L CA 0.306 55.167 54.840 0.034 0.000 0.820 120 L CB 0.205 42.285 42.059 0.036 0.000 1.135 120 L HN 0.544 nan 8.230 nan 0.000 0.445 121 I N 1.519 122.100 120.570 0.017 0.000 2.509 121 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 121 I C 0.622 176.771 176.117 0.054 0.000 1.020 121 I CA -0.417 60.912 61.300 0.049 0.000 1.088 121 I CB 2.079 40.005 38.000 -0.122 0.000 1.267 121 I HN 0.587 nan 8.210 nan 0.000 0.430 122 G N 3.034 111.890 108.800 0.094 0.000 2.444 122 G HA2 0.169 4.129 3.960 -0.000 0.000 0.268 122 G HA3 0.169 4.129 3.960 -0.000 0.000 0.268 122 G C 0.835 175.775 174.900 0.065 0.000 1.203 122 G CA -0.314 44.826 45.100 0.067 0.000 0.835 122 G HN 0.880 nan 8.290 nan 0.000 0.543 123 E N 1.520 121.745 120.200 0.042 0.000 2.130 123 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 123 E C 1.653 178.286 176.600 0.055 0.000 0.998 123 E CA 1.325 57.749 56.400 0.039 0.000 0.806 123 E CB -0.146 29.568 29.700 0.022 0.000 0.738 123 E HN 0.577 nan 8.360 nan 0.000 0.459 124 K N 0.293 120.726 120.400 0.055 0.000 2.160 124 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 124 K C 0.958 177.606 176.600 0.079 0.000 1.047 124 K CA 1.511 57.832 56.287 0.056 0.000 0.930 124 K CB -0.045 32.483 32.500 0.046 0.000 0.720 124 K HN 0.280 nan 8.250 nan 0.000 0.450 125 D N 0.404 120.875 120.400 0.118 0.000 2.395 125 D HA 0.054 4.693 4.640 -0.000 0.000 0.226 125 D C -0.629 175.817 176.300 0.244 0.000 1.146 125 D CA 0.146 54.247 54.000 0.170 0.000 0.830 125 D CB 0.304 41.232 40.800 0.214 0.000 0.958 125 D HN -0.024 nan 8.370 nan 0.000 0.501 126 L N 0.907 122.229 121.223 0.165 0.000 2.457 126 L HA 0.317 4.657 4.340 -0.000 0.000 0.266 126 L C -0.761 176.168 176.870 0.099 0.000 0.979 126 L CA -0.467 54.464 54.840 0.153 0.000 0.857 126 L CB 1.364 43.481 42.059 0.097 0.000 1.213 126 L HN -0.316 nan 8.230 nan 0.000 0.418 127 R N 4.018 124.578 120.500 0.099 0.000 2.265 127 R HA 0.697 5.037 4.340 -0.000 0.000 0.319 127 R C -1.155 175.185 176.300 0.066 0.000 1.006 127 R CA -0.586 55.556 56.100 0.070 0.000 0.880 127 R CB 1.075 31.412 30.300 0.062 0.000 1.077 127 R HN 0.474 nan 8.270 nan 0.000 0.454 128 L N 4.244 125.498 121.223 0.051 0.000 2.322 128 L HA 0.480 4.819 4.340 -0.000 0.000 0.279 128 L C -0.038 176.855 176.870 0.038 0.000 1.036 128 L CA -0.122 54.745 54.840 0.045 0.000 0.807 128 L CB 1.104 43.185 42.059 0.038 0.000 1.226 128 L HN 0.499 nan 8.230 nan 0.000 0.433 129 L N -0.009 121.235 121.223 0.036 0.000 2.961 129 L HA 0.476 4.816 4.340 -0.000 0.000 0.229 129 L C -0.015 176.869 176.870 0.023 0.000 2.040 129 L CA -0.983 53.874 54.840 0.029 0.000 2.399 129 L CB 0.246 42.324 42.059 0.031 0.000 2.432 129 L HN 0.587 nan 8.230 nan 0.000 0.587 130 E N 0.852 121.065 120.200 0.020 0.000 2.508 130 E HA 0.019 4.369 4.350 -0.000 0.000 0.266 130 E C -1.045 175.562 176.600 0.012 0.000 1.010 130 E CA -0.102 56.307 56.400 0.015 0.000 0.955 130 E CB -0.023 29.685 29.700 0.014 0.000 0.946 130 E HN 0.163 nan 8.360 nan 0.000 0.454 131 K N 1.709 122.114 120.400 0.008 0.000 2.436 131 K HA 0.056 4.376 4.320 -0.000 0.000 0.275 131 K C 0.380 176.979 176.600 -0.001 0.000 0.999 131 K CA 0.145 56.434 56.287 0.003 0.000 0.980 131 K CB 0.526 33.026 32.500 0.001 0.000 0.919 131 K HN 0.512 nan 8.250 nan 0.000 0.484 132 L N 0.701 121.919 121.223 -0.009 0.000 2.685 132 L HA 0.285 4.625 4.340 -0.000 0.000 0.235 132 L C 0.881 177.735 176.870 -0.028 0.000 1.070 132 L CA 0.097 54.927 54.840 -0.015 0.000 0.888 132 L CB 0.787 42.836 42.059 -0.016 0.000 1.203 132 L HN 0.944 nan 8.230 nan 0.000 0.499 133 G N -1.190 107.589 108.800 -0.034 0.000 2.336 133 G HA2 0.120 4.080 3.960 -0.000 0.000 0.286 133 G HA3 0.120 4.080 3.960 -0.000 0.000 0.286 133 G C -2.188 172.678 174.900 -0.057 0.000 1.269 133 G CA -0.562 44.509 45.100 -0.048 0.000 0.873 133 G HN -0.171 nan 8.290 nan 0.000 0.494 134 D N -0.465 119.889 120.400 -0.077 0.000 2.738 134 D HA 0.652 5.292 4.640 -0.000 0.000 0.237 134 D C -0.070 176.147 176.300 -0.138 0.000 1.123 134 D CA 0.294 54.240 54.000 -0.090 0.000 0.856 134 D CB 2.095 42.854 40.800 -0.070 0.000 1.552 134 D HN 0.818 nan 8.370 nan 0.000 0.480 135 G N -0.522 108.171 108.800 -0.179 0.000 2.694 135 G HA2 0.388 4.348 3.960 -0.000 0.000 0.290 135 G HA3 0.388 4.348 3.960 -0.000 0.000 0.290 135 G C 0.851 175.570 174.900 -0.302 0.000 1.386 135 G CA -0.257 44.685 45.100 -0.265 0.000 0.872 135 G HN 0.349 nan 8.290 nan 0.000 0.475 136 S N -0.067 115.426 115.700 -0.345 0.000 2.472 136 S HA -0.380 4.089 4.470 -0.000 0.000 0.292 136 S C 1.575 176.082 174.600 -0.154 0.000 1.175 136 S CA 2.873 60.908 58.200 -0.275 0.000 1.249 136 S CB -0.745 62.269 63.200 -0.310 0.000 1.208 136 S HN 1.264 nan 8.310 nan 0.000 0.442 137 F N 0.282 120.230 119.950 -0.003 0.000 2.688 137 F HA 0.771 5.298 4.527 0.000 0.000 0.310 137 F C 0.814 176.624 175.800 0.018 0.000 1.098 137 F CA -0.689 57.323 58.000 0.021 0.000 1.228 137 F CB 0.183 39.224 39.000 0.067 0.000 1.042 137 F HN 0.546 nan 8.300 nan 0.000 0.557 138 G N 0.054 108.891 108.800 0.063 0.000 2.336 138 G HA2 0.372 4.332 3.960 -0.000 0.000 0.286 138 G HA3 0.372 4.332 3.960 -0.000 0.000 0.286 138 G C -1.380 173.523 174.900 0.004 0.000 1.269 138 G CA -0.302 44.847 45.100 0.082 0.000 0.873 138 G HN 0.059 nan 8.290 nan 0.000 0.494 139 V N -0.306 119.625 119.914 0.028 0.000 3.032 139 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 139 V C 0.473 176.564 176.094 -0.006 0.000 1.097 139 V CA -0.155 62.148 62.300 0.006 0.000 1.191 139 V CB 1.163 32.997 31.823 0.019 0.000 0.964 139 V HN 0.711 nan 8.190 nan 0.000 0.494 140 V N 4.828 124.729 119.914 -0.023 0.000 2.407 140 V HA 0.519 4.638 4.120 -0.000 0.000 0.291 140 V C -0.003 176.085 176.094 -0.010 0.000 1.018 140 V CA -0.682 61.603 62.300 -0.026 0.000 0.842 140 V CB 1.365 33.152 31.823 -0.060 0.000 0.996 140 V HN 0.875 nan 8.190 nan 0.000 0.426 141 R N 2.589 123.092 120.500 0.006 0.000 2.778 141 R HA 0.665 5.005 4.340 -0.000 0.000 0.277 141 R C -0.199 176.113 176.300 0.019 0.000 0.977 141 R CA -1.001 55.107 56.100 0.014 0.000 0.950 141 R CB 2.295 32.608 30.300 0.022 0.000 1.165 141 R HN 0.624 nan 8.270 nan 0.000 0.474 142 R N 0.011 120.525 120.500 0.023 0.000 2.738 142 R HA 0.354 4.694 4.340 -0.000 0.000 0.268 142 R C -0.241 176.088 176.300 0.049 0.000 1.062 142 R CA 0.520 56.641 56.100 0.036 0.000 1.158 142 R CB 0.684 31.005 30.300 0.034 0.000 1.046 142 R HN 0.833 nan 8.270 nan 0.000 0.493 143 G N 0.947 109.788 108.800 0.069 0.000 2.687 143 G HA2 0.363 4.323 3.960 -0.000 0.000 0.291 143 G HA3 0.363 4.323 3.960 -0.000 0.000 0.291 143 G C -1.639 173.329 174.900 0.112 0.000 1.420 143 G CA -0.612 44.539 45.100 0.085 0.000 0.796 143 G HN 0.538 nan 8.290 nan 0.000 0.485 144 E N -0.557 119.720 120.200 0.128 0.000 2.256 144 E HA 0.319 4.669 4.350 -0.000 0.000 0.268 144 E C -1.845 174.894 176.600 0.231 0.000 0.877 144 E CA -0.657 55.831 56.400 0.148 0.000 0.757 144 E CB 2.962 32.718 29.700 0.093 0.000 1.183 144 E HN 0.412 nan 8.360 nan 0.000 0.418 145 W N 4.286 125.599 121.300 0.023 0.000 2.471 145 W HA 0.296 4.956 4.660 -0.001 0.000 0.318 145 W C -1.068 175.446 176.519 -0.008 0.000 1.034 145 W CA -1.104 56.250 57.345 0.015 0.000 1.224 145 W CB 0.928 30.401 29.460 0.022 0.000 1.335 145 W HN 0.333 nan 8.180 nan 0.000 0.452 146 D N 5.419 125.785 120.400 -0.056 0.000 2.416 146 D HA 0.286 4.925 4.640 -0.000 0.000 0.240 146 D C 0.398 176.276 176.300 -0.703 0.000 1.250 146 D CA 0.415 54.245 54.000 -0.284 0.000 0.967 146 D CB 0.439 41.189 40.800 -0.084 0.000 1.059 146 D HN 0.431 nan 8.370 nan 0.000 0.512 147 A N 4.246 126.392 122.820 -1.124 0.000 2.386 147 A HA 0.305 4.625 4.320 -0.000 0.000 0.248 147 A C -0.906 176.327 177.584 -0.586 0.000 1.082 147 A CA -0.964 50.224 52.037 -1.416 0.000 0.789 147 A CB 0.451 18.551 19.000 -1.501 0.000 1.025 147 A HN 0.254 nan 8.150 nan 0.000 0.490 148 P HA -0.199 nan 4.420 nan 0.000 0.218 148 P C 1.495 178.701 177.300 -0.157 0.000 1.148 148 P CA 1.912 64.915 63.100 -0.162 0.000 0.822 148 P CB -0.221 31.443 31.700 -0.060 0.000 0.784 149 S N -0.559 115.023 115.700 -0.197 0.000 2.423 149 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 149 S C 1.840 176.354 174.600 -0.143 0.000 1.028 149 S CA 1.638 59.743 58.200 -0.158 0.000 1.000 149 S CB -1.724 61.365 63.200 -0.185 0.000 0.797 149 S HN 0.401 nan 8.310 nan 0.000 0.487 150 G N 0.150 108.844 108.800 -0.176 0.000 2.163 150 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.213 150 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.213 150 G C -0.140 174.673 174.900 -0.144 0.000 0.991 150 G CA 0.092 45.110 45.100 -0.138 0.000 0.653 150 G HN 0.645 nan 8.290 nan 0.000 0.518 151 K N 0.261 120.547 120.400 -0.191 0.000 2.208 151 K HA 0.636 4.955 4.320 -0.000 0.000 0.247 151 K C -0.564 175.905 176.600 -0.219 0.000 0.953 151 K CA -0.585 55.601 56.287 -0.170 0.000 0.837 151 K CB 1.664 34.077 32.500 -0.145 0.000 1.131 151 K HN 0.023 nan 8.250 nan 0.000 0.431 152 T N 1.779 116.246 114.554 -0.144 0.000 2.733 152 T HA 0.259 4.609 4.350 -0.000 0.000 0.294 152 T C -0.421 174.235 174.700 -0.073 0.000 0.956 152 T CA -0.552 61.480 62.100 -0.114 0.000 0.987 152 T CB 0.577 69.412 68.868 -0.054 0.000 0.920 152 T HN 0.143 nan 8.240 nan 0.000 0.470 153 V N 3.390 123.270 119.914 -0.058 0.000 2.483 153 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 153 V C 0.589 176.756 176.094 0.122 0.000 1.035 153 V CA -0.814 61.493 62.300 0.012 0.000 0.896 153 V CB 1.948 33.760 31.823 -0.018 0.000 0.986 153 V HN 0.855 nan 8.190 nan 0.000 0.447 154 S N 3.232 119.004 115.700 0.120 0.000 2.510 154 S HA 0.489 4.959 4.470 -0.000 0.000 0.279 154 S C -0.148 174.584 174.600 0.219 0.000 1.284 154 S CA -0.370 57.916 58.200 0.143 0.000 1.059 154 S CB 0.716 63.978 63.200 0.103 0.000 0.901 154 S HN 0.800 nan 8.310 nan 0.000 0.491 155 V N 0.665 120.702 119.914 0.205 0.000 3.130 155 V HA 1.019 5.139 4.120 -0.000 0.000 0.310 155 V C -0.446 175.715 176.094 0.112 0.000 1.158 155 V CA -1.375 61.057 62.300 0.220 0.000 1.029 155 V CB 1.595 33.581 31.823 0.272 0.000 1.057 155 V HN 0.824 nan 8.190 nan 0.000 0.436 156 A N 1.461 124.319 122.820 0.063 0.000 2.318 156 A HA 0.880 5.199 4.320 -0.000 0.000 0.324 156 A C -0.691 176.899 177.584 0.010 0.000 1.170 156 A CA -0.678 51.370 52.037 0.019 0.000 0.810 156 A CB 1.458 20.446 19.000 -0.020 0.000 1.198 156 A HN 1.392 nan 8.150 nan 0.000 0.484 157 V N 2.485 122.410 119.914 0.017 0.000 2.487 157 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 157 V C -0.043 176.073 176.094 0.036 0.000 1.028 157 V CA -0.610 61.707 62.300 0.028 0.000 0.860 157 V CB 1.538 33.384 31.823 0.039 0.000 0.991 157 V HN 0.913 nan 8.190 nan 0.000 0.427 158 K N 3.330 123.771 120.400 0.068 0.000 2.274 158 K HA 0.689 5.009 4.320 -0.000 0.000 0.262 158 K C -0.831 175.936 176.600 0.280 0.000 0.961 158 K CA -0.274 56.068 56.287 0.092 0.000 0.833 158 K CB 1.207 33.706 32.500 -0.002 0.000 1.102 158 K HN 0.856 nan 8.250 nan 0.000 0.436 169 E N 1.093 121.289 120.200 -0.007 0.000 2.385 169 E HA 0.358 4.707 4.350 -0.000 0.000 0.194 169 E C 1.801 178.407 176.600 0.009 0.000 1.013 169 E CA 0.744 57.147 56.400 0.006 0.000 0.866 169 E CB -0.044 29.665 29.700 0.014 0.000 0.832 169 E HN 0.384 nan 8.360 nan 0.000 0.500 170 A N 1.613 124.432 122.820 -0.003 0.000 1.969 170 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 170 A C 2.175 179.729 177.584 -0.050 0.000 1.169 170 A CA 1.289 53.322 52.037 -0.007 0.000 0.635 170 A CB -0.305 18.682 19.000 -0.021 0.000 0.810 170 A HN 0.218 nan 8.150 nan 0.000 0.445 171 M N 0.218 119.779 119.600 -0.065 0.000 2.123 171 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 171 M C 1.216 177.516 176.300 0.000 0.000 1.069 171 M CA 2.001 57.254 55.300 -0.079 0.000 1.133 171 M CB -0.574 31.974 32.600 -0.086 0.000 1.356 171 M HN 0.336 nan 8.290 nan 0.000 0.415 172 D N 0.597 121.000 120.400 0.005 0.000 2.133 172 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 172 D C 1.522 177.844 176.300 0.035 0.000 0.997 172 D CA 1.650 55.662 54.000 0.021 0.000 0.840 172 D CB -0.330 40.480 40.800 0.018 0.000 0.947 172 D HN 0.463 nan 8.370 nan 0.000 0.452 173 D N -0.397 120.030 120.400 0.044 0.000 2.149 173 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 173 D C 1.828 178.185 176.300 0.095 0.000 0.972 173 D CA 0.150 54.195 54.000 0.076 0.000 0.835 173 D CB -0.440 40.430 40.800 0.117 0.000 0.966 173 D HN 0.166 nan 8.370 nan 0.000 0.476 174 F N 1.374 121.212 119.950 -0.187 0.000 2.069 174 F HA -0.193 4.334 4.527 0.000 0.000 0.298 174 F C 2.136 177.863 175.800 -0.122 0.000 1.113 174 F CA 1.363 59.140 58.000 -0.373 0.000 1.214 174 F CB -0.235 38.374 39.000 -0.652 0.000 0.978 174 F HN -0.137 nan 8.300 nan 0.000 0.474 175 I N 0.007 120.609 120.570 0.054 0.000 2.252 175 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 175 I C 2.462 178.545 176.117 -0.058 0.000 1.102 175 I CA 1.228 62.523 61.300 -0.007 0.000 1.385 175 I CB -0.425 37.612 38.000 0.061 0.000 1.064 175 I HN 0.030 nan 8.210 nan 0.000 0.414 176 R N 0.352 120.838 120.500 -0.024 0.000 2.081 176 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 176 R C 2.228 178.500 176.300 -0.045 0.000 1.131 176 R CA 1.718 57.805 56.100 -0.021 0.000 0.960 176 R CB -0.340 29.956 30.300 -0.007 0.000 0.856 176 R HN 0.411 nan 8.270 nan 0.000 0.436 177 E N 0.430 120.599 120.200 -0.052 0.000 2.047 177 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 177 E C 1.867 178.399 176.600 -0.114 0.000 0.987 177 E CA 1.334 57.700 56.400 -0.056 0.000 0.799 177 E CB 0.109 29.829 29.700 0.034 0.000 0.752 177 E HN 0.072 nan 8.360 nan 0.000 0.449 178 V N 1.697 121.483 119.914 -0.212 0.000 2.252 178 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 178 V C 1.964 178.002 176.094 -0.094 0.000 1.056 178 V CA 2.471 64.647 62.300 -0.206 0.000 1.022 178 V CB -0.898 30.742 31.823 -0.305 0.000 0.641 178 V HN 0.384 nan 8.190 nan 0.000 0.445 179 N N 0.141 118.797 118.700 -0.074 0.000 2.069 179 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 179 N C 1.903 177.423 175.510 0.017 0.000 1.031 179 N CA 1.283 54.328 53.050 -0.008 0.000 0.852 179 N CB -0.335 38.150 38.487 -0.003 0.000 1.018 179 N HN 0.513 nan 8.380 nan 0.000 0.423 180 A N 1.119 123.907 122.820 -0.053 0.000 1.898 180 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 180 A C 2.145 179.500 177.584 -0.381 0.000 1.181 180 A CA 1.144 53.079 52.037 -0.170 0.000 0.620 180 A CB -0.403 18.471 19.000 -0.210 0.000 0.819 180 A HN 0.195 nan 8.150 nan 0.000 0.442 181 M N -1.741 117.684 119.600 -0.292 0.000 2.229 181 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 181 M C 2.132 178.328 176.300 -0.174 0.000 1.063 181 M CA 1.757 56.865 55.300 -0.320 0.000 1.114 181 M CB -0.451 32.049 32.600 -0.166 0.000 1.387 181 M HN 0.746 nan 8.290 nan 0.000 0.420 182 H N 0.727 119.713 119.070 -0.141 0.000 2.290 182 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 182 H C 1.945 177.251 175.328 -0.036 0.000 1.087 182 H CA 2.517 58.525 56.048 -0.068 0.000 1.291 182 H CB -0.248 29.491 29.762 -0.039 0.000 1.369 182 H HN 0.294 nan 8.280 nan 0.000 0.492 183 S N 0.273 115.906 115.700 -0.111 0.000 2.392 183 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 183 S C 0.616 175.177 174.600 -0.063 0.000 1.041 183 S CA 0.883 59.043 58.200 -0.067 0.000 1.026 183 S CB -0.306 62.983 63.200 0.149 0.000 0.845 183 S HN 0.162 nan 8.310 nan 0.000 0.465 184 L N 2.369 123.520 121.223 -0.120 0.000 2.305 184 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 184 L C -0.372 176.473 176.870 -0.042 0.000 1.085 184 L CA -0.068 54.749 54.840 -0.039 0.000 0.813 184 L CB 0.904 42.799 42.059 -0.273 0.000 1.157 184 L HN 0.078 nan 8.230 nan 0.000 0.436 185 D N 2.450 122.853 120.400 0.005 0.000 2.323 185 D HA 0.276 4.916 4.640 -0.000 0.000 0.242 185 D C -1.262 174.831 176.300 -0.345 0.000 1.347 185 D CA -0.212 53.718 54.000 -0.117 0.000 0.988 185 D CB 0.374 41.157 40.800 -0.029 0.000 1.314 185 D HN 0.476 nan 8.370 nan 0.000 0.564 186 H N 2.512 121.280 119.070 -0.504 0.000 2.996 186 H HA 0.264 4.819 4.556 -0.000 0.000 0.368 186 H C 0.630 175.802 175.328 -0.260 0.000 1.185 186 H CA -0.567 55.154 56.048 -0.544 0.000 1.160 186 H CB 1.930 31.138 29.762 -0.923 0.000 1.820 186 H HN 0.407 nan 8.280 nan 0.000 0.547 187 R N 2.488 122.606 120.500 -0.636 0.000 2.241 187 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 187 R C -0.630 175.636 176.300 -0.057 0.000 1.101 187 R CA 1.698 57.625 56.100 -0.288 0.000 0.995 187 R CB -0.150 29.978 30.300 -0.287 0.000 0.870 187 R HN 0.403 nan 8.270 nan 0.000 0.463 188 N N 0.344 119.162 118.700 0.197 0.000 2.328 188 N HA 0.279 5.018 4.740 -0.000 0.000 0.247 188 N C -1.313 174.280 175.510 0.138 0.000 1.165 188 N CA -0.211 52.944 53.050 0.174 0.000 0.873 188 N CB 0.887 39.498 38.487 0.208 0.000 1.125 188 N HN 0.059 nan 8.380 nan 0.000 0.513 189 L N 0.802 122.095 121.223 0.117 0.000 2.438 189 L HA 0.485 4.825 4.340 -0.000 0.000 0.270 189 L C -0.485 176.451 176.870 0.110 0.000 0.972 189 L CA -1.001 53.935 54.840 0.161 0.000 0.831 189 L CB 2.047 44.174 42.059 0.113 0.000 1.273 189 L HN -0.007 nan 8.230 nan 0.000 0.405 190 I N 2.919 123.579 120.570 0.149 0.000 2.668 190 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 190 I C 0.688 176.828 176.117 0.039 0.000 1.168 190 I CA 0.405 61.732 61.300 0.046 0.000 1.424 190 I CB 0.333 38.327 38.000 -0.010 0.000 1.377 190 I HN 0.599 nan 8.210 nan 0.000 0.560 191 R N 5.882 126.314 120.500 -0.113 0.000 2.349 191 R HA 0.404 4.744 4.340 -0.000 0.000 0.299 191 R C -0.202 175.935 176.300 -0.271 0.000 1.027 191 R CA -0.759 55.240 56.100 -0.168 0.000 0.958 191 R CB 1.283 31.483 30.300 -0.166 0.000 1.047 191 R HN 0.485 nan 8.270 nan 0.000 0.468 192 L N 4.790 125.918 121.223 -0.158 0.000 2.315 192 L HA 0.112 4.451 4.340 -0.000 0.000 0.283 192 L C 0.022 176.859 176.870 -0.055 0.000 1.089 192 L CA 0.165 54.925 54.840 -0.134 0.000 0.833 192 L CB 0.432 42.453 42.059 -0.062 0.000 1.170 192 L HN 0.840 nan 8.230 nan 0.000 0.442 193 Y N 4.396 124.659 120.300 -0.063 0.000 2.269 193 Y HA 0.135 4.685 4.550 -0.000 0.000 0.294 193 Y C 1.516 177.296 175.900 -0.200 0.000 1.120 193 Y CA 0.185 58.229 58.100 -0.094 0.000 1.159 193 Y CB 0.585 38.950 38.460 -0.159 0.000 1.024 193 Y HN 0.715 nan 8.280 nan 0.000 0.532 194 G N -0.867 107.870 108.800 -0.106 0.000 2.428 194 G HA2 0.460 4.420 3.960 -0.000 0.000 0.304 194 G HA3 0.460 4.420 3.960 -0.000 0.000 0.304 194 G C -2.193 172.634 174.900 -0.122 0.000 1.303 194 G CA -0.609 44.401 45.100 -0.150 0.000 0.825 194 G HN -0.228 nan 8.290 nan 0.000 0.484 195 V N -0.427 119.438 119.914 -0.082 0.000 2.808 195 V HA 0.572 4.692 4.120 -0.000 0.000 0.308 195 V C -0.538 175.559 176.094 0.006 0.000 1.099 195 V CA -0.696 61.607 62.300 0.005 0.000 0.920 195 V CB 1.951 33.810 31.823 0.061 0.000 1.014 195 V HN 0.729 nan 8.190 nan 0.000 0.425 196 V N 5.728 125.664 119.914 0.036 0.000 2.333 196 V HA 0.340 4.460 4.120 -0.000 0.000 0.274 196 V C 0.619 176.721 176.094 0.014 0.000 1.028 196 V CA -0.116 62.194 62.300 0.015 0.000 0.851 196 V CB 1.347 33.172 31.823 0.003 0.000 1.000 196 V HN 0.753 nan 8.190 nan 0.000 0.456 197 L N 3.838 125.061 121.223 0.000 0.000 2.628 197 L HA 0.142 4.482 4.340 -0.000 0.000 0.229 197 L C 0.958 177.793 176.870 -0.059 0.000 1.137 197 L CA 0.090 54.911 54.840 -0.031 0.000 0.909 197 L CB 0.025 42.080 42.059 -0.006 0.000 1.137 197 L HN 0.755 nan 8.230 nan 0.000 0.470 198 T N -1.536 112.990 114.554 -0.047 0.000 2.723 198 T HA 0.353 4.703 4.350 -0.000 0.000 0.297 198 T C -2.435 172.222 174.700 -0.071 0.000 0.925 198 T CA -1.962 60.109 62.100 -0.048 0.000 1.030 198 T CB 0.578 69.432 68.868 -0.024 0.000 0.905 198 T HN -0.166 nan 8.240 nan 0.000 0.502 199 P HA 0.142 nan 4.420 nan 0.000 0.264 199 P C -1.986 175.269 177.300 -0.074 0.000 1.183 199 P CA -0.780 62.257 63.100 -0.105 0.000 0.763 199 P CB -0.342 31.302 31.700 -0.095 0.000 0.807 200 P HA 0.213 nan 4.420 nan 0.000 0.285 200 P C -0.270 176.945 177.300 -0.141 0.000 1.259 200 P CA -0.133 62.897 63.100 -0.116 0.000 0.794 200 P CB 0.684 32.338 31.700 -0.077 0.000 0.940 201 M N 1.999 121.437 119.600 -0.269 0.000 2.198 201 M HA 0.282 4.762 4.480 -0.000 0.000 0.315 201 M C 0.351 176.563 176.300 -0.147 0.000 1.134 201 M CA 0.424 55.523 55.300 -0.335 0.000 1.171 201 M CB 0.137 32.226 32.600 -0.851 0.000 1.413 201 M HN 0.291 nan 8.290 nan 0.000 0.467 202 K N 1.362 121.806 120.400 0.073 0.000 2.543 202 K HA 0.514 4.834 4.320 -0.000 0.000 0.255 202 K C -1.479 175.309 176.600 0.313 0.000 0.934 202 K CA -0.320 56.099 56.287 0.220 0.000 0.810 202 K CB 2.581 35.136 32.500 0.093 0.000 1.315 202 K HN 0.623 nan 8.250 nan 0.000 0.433 203 M N 2.961 122.744 119.600 0.305 0.000 2.113 203 M HA 0.277 4.756 4.480 -0.000 0.000 0.352 203 M C -0.643 175.675 176.300 0.030 0.000 1.170 203 M CA -0.971 54.400 55.300 0.118 0.000 1.053 203 M CB 1.388 34.035 32.600 0.079 0.000 1.601 203 M HN 0.196 nan 8.290 nan 0.000 0.459 204 V N 3.457 123.341 119.914 -0.051 0.000 2.348 204 V HA 0.355 4.475 4.120 -0.000 0.000 0.270 204 V C 0.484 176.517 176.094 -0.102 0.000 1.037 204 V CA -0.454 61.792 62.300 -0.090 0.000 0.872 204 V CB 0.722 32.401 31.823 -0.240 0.000 1.002 204 V HN 0.946 nan 8.190 nan 0.000 0.464 205 T N 0.831 115.316 114.554 -0.115 0.000 2.940 205 T HA 0.541 4.891 4.350 -0.000 0.000 0.288 205 T C -0.152 174.336 174.700 -0.354 0.000 1.045 205 T CA -0.798 61.134 62.100 -0.280 0.000 1.018 205 T CB 1.713 70.467 68.868 -0.190 0.000 1.151 205 T HN 0.666 nan 8.240 nan 0.000 0.529 206 E N 0.227 120.031 120.200 -0.659 0.000 2.529 206 E HA 0.122 4.472 4.350 -0.000 0.000 0.259 206 E C -0.845 175.695 176.600 -0.101 0.000 0.966 206 E CA -0.470 55.707 56.400 -0.372 0.000 0.937 206 E CB 0.281 29.778 29.700 -0.340 0.000 0.923 206 E HN 0.548 nan 8.360 nan 0.000 0.468 207 L N 4.311 125.549 121.223 0.025 0.000 2.292 207 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 207 L C -0.722 176.158 176.870 0.016 0.000 1.065 207 L CA -0.069 54.784 54.840 0.022 0.000 0.806 207 L CB 1.293 43.390 42.059 0.063 0.000 1.175 207 L HN 0.555 nan 8.230 nan 0.000 0.431 208 A N 6.511 129.326 122.820 -0.008 0.000 2.316 208 A HA 0.551 4.871 4.320 -0.000 0.000 0.311 208 A C -1.826 175.761 177.584 0.006 0.000 1.339 208 A CA -1.192 50.841 52.037 -0.006 0.000 0.960 208 A CB -0.098 18.884 19.000 -0.031 0.000 1.152 208 A HN 0.784 nan 8.150 nan 0.000 0.547 209 P HA -0.110 nan 4.420 nan 0.000 0.220 209 P C 0.951 178.268 177.300 0.027 0.000 1.148 209 P CA 0.886 64.003 63.100 0.028 0.000 0.803 209 P CB 0.161 31.883 31.700 0.036 0.000 0.782 210 L N -2.718 118.522 121.223 0.030 0.000 2.591 210 L HA 0.242 4.582 4.340 -0.000 0.000 0.228 210 L C 1.361 178.245 176.870 0.024 0.000 1.133 210 L CA 0.316 55.181 54.840 0.042 0.000 0.880 210 L CB -1.099 41.003 42.059 0.071 0.000 1.033 210 L HN 0.117 nan 8.230 nan 0.000 0.450 211 G N 0.171 108.970 108.800 -0.001 0.000 2.584 211 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.229 211 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.229 211 G C -0.139 174.735 174.900 -0.043 0.000 1.320 211 G CA -0.212 44.876 45.100 -0.021 0.000 0.891 211 G HN 0.117 nan 8.290 nan 0.000 0.573 212 S N -0.264 115.405 115.700 -0.052 0.000 2.516 212 S HA 0.256 4.725 4.470 -0.000 0.000 0.282 212 S C 1.670 176.227 174.600 -0.073 0.000 1.286 212 S CA 0.398 58.555 58.200 -0.072 0.000 1.066 212 S CB 0.752 63.911 63.200 -0.068 0.000 0.884 212 S HN 1.595 nan 8.310 nan 0.000 0.491 213 L N 6.799 127.954 121.223 -0.114 0.000 2.079 213 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 213 L C 1.917 178.707 176.870 -0.134 0.000 1.081 213 L CA 1.818 56.566 54.840 -0.154 0.000 0.752 213 L CB -0.837 41.072 42.059 -0.251 0.000 0.896 213 L HN 0.782 nan 8.230 nan 0.000 0.433 214 L N -0.334 120.830 121.223 -0.098 0.000 2.012 214 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 214 L C 2.090 178.933 176.870 -0.044 0.000 1.073 214 L CA 2.037 56.841 54.840 -0.060 0.000 0.748 214 L CB -1.026 41.018 42.059 -0.025 0.000 0.891 214 L HN 0.340 nan 8.230 nan 0.000 0.431 215 D N -0.478 119.894 120.400 -0.045 0.000 2.117 215 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 215 D C 2.326 178.579 176.300 -0.079 0.000 0.987 215 D CA 1.378 55.349 54.000 -0.048 0.000 0.829 215 D CB -0.143 40.630 40.800 -0.046 0.000 0.961 215 D HN 0.395 nan 8.370 nan 0.000 0.460 216 R N 0.090 120.554 120.500 -0.059 0.000 2.115 216 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 216 R C 2.561 178.939 176.300 0.131 0.000 1.111 216 R CA 0.393 56.472 56.100 -0.034 0.000 0.976 216 R CB -0.230 30.202 30.300 0.220 0.000 0.870 216 R HN 0.210 nan 8.270 nan 0.000 0.445 217 L N 0.102 121.328 121.223 0.004 0.000 2.083 217 L HA -0.180 4.159 4.340 -0.000 0.000 0.209 217 L C 2.493 179.430 176.870 0.112 0.000 1.083 217 L CA 1.496 56.351 54.840 0.025 0.000 0.752 217 L CB -0.316 41.687 42.059 -0.094 0.000 0.899 217 L HN 0.140 nan 8.230 nan 0.000 0.433 218 R N -0.073 120.451 120.500 0.040 0.000 2.073 218 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 218 R C 2.352 178.663 176.300 0.019 0.000 1.120 218 R CA 1.043 57.165 56.100 0.037 0.000 0.967 218 R CB -0.144 30.168 30.300 0.020 0.000 0.862 218 R HN 0.309 nan 8.270 nan 0.000 0.436 219 K N -0.332 120.035 120.400 -0.054 0.000 2.002 219 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 219 K C 1.691 178.354 176.600 0.106 0.000 1.048 219 K CA 1.548 57.798 56.287 -0.063 0.000 0.930 219 K CB -0.091 32.212 32.500 -0.328 0.000 0.714 219 K HN 0.489 nan 8.250 nan 0.000 0.438 220 H N -0.277 118.860 119.070 0.112 0.000 2.648 220 H HA 0.111 4.667 4.556 -0.000 0.000 0.265 220 H C 0.740 176.108 175.328 0.066 0.000 0.961 220 H CA -0.436 55.659 56.048 0.078 0.000 1.185 220 H CB 0.667 30.480 29.762 0.087 0.000 1.449 220 H HN 0.158 nan 8.280 nan 0.000 0.523 221 Q N -0.090 119.813 119.800 0.171 0.000 2.495 221 Q HA -0.329 4.010 4.340 -0.000 0.000 0.447 221 Q C 2.146 177.896 176.000 -0.416 0.000 0.536 221 Q CA 1.633 57.288 55.803 -0.246 0.000 0.992 221 Q CB -1.429 27.098 28.738 -0.352 0.000 2.136 221 Q HN 0.613 nan 8.270 nan 0.000 1.021 222 G N -0.732 107.787 108.800 -0.468 0.000 2.479 222 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 222 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 222 G C 0.815 175.659 174.900 -0.092 0.000 1.115 222 G CA 1.474 46.403 45.100 -0.284 0.000 0.757 222 G HN 0.665 nan 8.290 nan 0.000 0.560 223 H N 0.261 119.234 119.070 -0.161 0.000 2.394 223 H HA -0.097 4.459 4.556 -0.000 0.000 0.297 223 H C 0.162 175.349 175.328 -0.236 0.000 1.113 223 H CA 0.557 56.462 56.048 -0.239 0.000 1.277 223 H CB -0.466 29.065 29.762 -0.386 0.000 1.370 223 H HN 0.257 nan 8.280 nan 0.000 0.506 224 F N 1.643 121.471 119.950 -0.203 0.000 2.434 224 F HA 0.200 4.727 4.527 -0.000 0.000 0.358 224 F C 0.135 175.845 175.800 -0.150 0.000 1.136 224 F CA -0.354 57.512 58.000 -0.223 0.000 1.157 224 F CB 0.174 39.161 39.000 -0.022 0.000 1.167 224 F HN 0.022 nan 8.300 nan 0.000 0.539 225 L N 3.761 124.946 121.223 -0.062 0.000 2.476 225 L HA 0.128 4.468 4.340 -0.000 0.000 0.255 225 L C 1.588 178.449 176.870 -0.014 0.000 1.218 225 L CA -0.572 54.250 54.840 -0.029 0.000 0.819 225 L CB 0.507 42.526 42.059 -0.067 0.000 1.119 225 L HN 0.639 nan 8.230 nan 0.000 0.485 226 L N 0.883 122.122 121.223 0.028 0.000 2.191 226 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 226 L C 2.316 179.219 176.870 0.055 0.000 1.103 226 L CA 1.359 56.244 54.840 0.075 0.000 0.769 226 L CB -0.740 41.409 42.059 0.151 0.000 0.908 226 L HN 0.950 nan 8.230 nan 0.000 0.438 227 G N -0.865 107.939 108.800 0.006 0.000 2.403 227 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 227 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 227 G C 1.583 176.436 174.900 -0.079 0.000 1.154 227 G CA 0.977 46.072 45.100 -0.009 0.000 0.784 227 G HN 0.245 nan 8.290 nan 0.000 0.538 228 T N 1.573 116.033 114.554 -0.157 0.000 2.708 228 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 228 T C 2.410 176.767 174.700 -0.572 0.000 1.037 228 T CA 0.813 62.703 62.100 -0.349 0.000 1.146 228 T CB -0.213 68.476 68.868 -0.298 0.000 0.865 228 T HN 0.118 nan 8.240 nan 0.000 0.435 229 L N 0.926 121.928 121.223 -0.370 0.000 2.083 229 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 229 L C 2.906 179.749 176.870 -0.045 0.000 1.083 229 L CA 1.173 55.811 54.840 -0.336 0.000 0.752 229 L CB -0.641 41.021 42.059 -0.661 0.000 0.899 229 L HN 0.317 nan 8.230 nan 0.000 0.433 230 S N 0.056 115.802 115.700 0.077 0.000 2.356 230 S HA -0.252 4.217 4.470 -0.000 0.000 0.223 230 S C 2.276 176.958 174.600 0.136 0.000 1.032 230 S CA 1.335 59.651 58.200 0.193 0.000 1.005 230 S CB -0.253 63.045 63.200 0.162 0.000 0.867 230 S HN 0.329 nan 8.310 nan 0.000 0.449 231 R N -0.810 119.717 120.500 0.045 0.000 2.096 231 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 231 R C 1.896 178.317 176.300 0.201 0.000 1.127 231 R CA 1.673 57.819 56.100 0.076 0.000 0.968 231 R CB -0.700 29.598 30.300 -0.003 0.000 0.861 231 R HN 0.518 nan 8.270 nan 0.000 0.440 232 Y N 0.388 120.738 120.300 0.083 0.000 2.181 232 Y HA -0.052 4.498 4.550 -0.000 0.000 0.288 232 Y C 2.520 178.493 175.900 0.121 0.000 1.146 232 Y CA 0.644 58.787 58.100 0.072 0.000 1.164 232 Y CB -1.078 37.389 38.460 0.012 0.000 0.982 232 Y HN 0.190 nan 8.280 nan 0.000 0.515 233 A N -0.462 122.556 122.820 0.329 0.000 1.933 233 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 233 A C 2.508 180.324 177.584 0.387 0.000 1.175 233 A CA 1.871 54.119 52.037 0.351 0.000 0.628 233 A CB -1.106 18.094 19.000 0.332 0.000 0.814 233 A HN 0.239 nan 8.150 nan 0.000 0.444 234 V N -0.209 119.873 119.914 0.280 0.000 2.427 234 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 234 V C 2.605 178.819 176.094 0.199 0.000 1.051 234 V CA 2.139 64.571 62.300 0.219 0.000 1.048 234 V CB -0.827 31.093 31.823 0.162 0.000 0.666 234 V HN 0.632 nan 8.190 nan 0.000 0.456 235 Q N -0.508 119.417 119.800 0.208 0.000 2.084 235 Q HA -0.159 4.180 4.340 -0.000 0.000 0.202 235 Q C 2.359 178.455 176.000 0.159 0.000 0.978 235 Q CA 1.798 57.709 55.803 0.179 0.000 0.844 235 Q CB -0.267 28.579 28.738 0.179 0.000 0.898 235 Q HN 0.553 nan 8.270 nan 0.000 0.426 236 V N 0.969 121.006 119.914 0.205 0.000 2.343 236 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 236 V C 2.284 178.446 176.094 0.114 0.000 1.051 236 V CA 1.813 64.233 62.300 0.201 0.000 1.036 236 V CB -1.044 30.996 31.823 0.361 0.000 0.654 236 V HN 0.393 nan 8.190 nan 0.000 0.451 237 A N -0.500 122.412 122.820 0.155 0.000 1.940 237 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 237 A C 2.198 179.764 177.584 -0.030 0.000 1.176 237 A CA 2.044 54.068 52.037 -0.021 0.000 0.631 237 A CB -0.436 18.577 19.000 0.022 0.000 0.814 237 A HN 0.635 nan 8.150 nan 0.000 0.446 238 E N -0.875 119.341 120.200 0.025 0.000 2.072 238 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 238 E C 2.216 178.722 176.600 -0.156 0.000 0.982 238 E CA 0.627 57.036 56.400 0.016 0.000 0.803 238 E CB -0.362 29.418 29.700 0.133 0.000 0.755 238 E HN 0.587 nan 8.360 nan 0.000 0.453 239 G N 1.239 109.953 108.800 -0.144 0.000 2.446 239 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 239 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 239 G C 1.488 176.247 174.900 -0.235 0.000 1.168 239 G CA 0.831 45.783 45.100 -0.246 0.000 0.771 239 G HN 0.090 nan 8.290 nan 0.000 0.551 240 M N 1.091 120.476 119.600 -0.357 0.000 2.319 240 M HA 0.064 4.544 4.480 -0.000 0.000 0.265 240 M C 2.784 178.800 176.300 -0.472 0.000 1.068 240 M CA 1.023 55.931 55.300 -0.654 0.000 1.118 240 M CB -1.381 30.213 32.600 -1.676 0.000 1.395 240 M HN 0.283 nan 8.290 nan 0.000 0.435 241 G N -1.238 107.413 108.800 -0.248 0.000 2.422 241 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 241 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 241 G C 1.529 176.429 174.900 -0.000 0.000 1.140 241 G CA 0.398 45.490 45.100 -0.014 0.000 0.775 241 G HN 0.467 nan 8.290 nan 0.000 0.545 242 Y N 0.927 121.104 120.300 -0.205 0.000 2.220 242 Y HA 0.074 4.624 4.550 -0.000 0.000 0.291 242 Y C 2.531 178.399 175.900 -0.053 0.000 1.129 242 Y CA 1.088 59.085 58.100 -0.171 0.000 1.161 242 Y CB -0.136 38.088 38.460 -0.393 0.000 0.997 242 Y HN 0.086 nan 8.280 nan 0.000 0.522 243 L N 0.393 121.644 121.223 0.047 0.000 2.042 243 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 243 L C 2.581 179.534 176.870 0.137 0.000 1.076 243 L CA 2.054 56.950 54.840 0.093 0.000 0.749 243 L CB -0.636 41.486 42.059 0.105 0.000 0.893 243 L HN 0.341 nan 8.230 nan 0.000 0.432 244 E N 0.192 120.482 120.200 0.149 0.000 2.110 244 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 244 E C 2.226 178.854 176.600 0.046 0.000 0.988 244 E CA 1.518 58.083 56.400 0.276 0.000 0.804 244 E CB 0.073 29.956 29.700 0.305 0.000 0.745 244 E HN 0.535 nan 8.360 nan 0.000 0.458 245 S N 0.212 115.884 115.700 -0.046 0.000 2.402 245 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 245 S C 1.584 176.097 174.600 -0.146 0.000 1.021 245 S CA 0.679 58.813 58.200 -0.111 0.000 0.974 245 S CB -0.031 63.089 63.200 -0.134 0.000 0.800 245 S HN 0.116 nan 8.310 nan 0.000 0.484 246 K N 0.909 121.207 120.400 -0.168 0.000 2.417 246 K HA 0.256 4.576 4.320 -0.000 0.000 0.196 246 K C 0.071 176.538 176.600 -0.222 0.000 1.023 246 K CA -0.086 56.097 56.287 -0.172 0.000 1.122 246 K CB -0.047 32.397 32.500 -0.094 0.000 0.850 246 K HN 0.427 nan 8.250 nan 0.000 0.521 247 R N -0.033 120.428 120.500 -0.064 0.000 3.770 247 R HA -0.155 4.185 4.340 -0.000 0.000 0.305 247 R C -0.767 175.473 176.300 -0.101 0.000 1.184 247 R CA 0.439 56.541 56.100 0.003 0.000 0.823 247 R CB -2.310 27.918 30.300 -0.120 0.000 1.285 247 R HN 0.026 nan 8.270 nan 0.000 0.499 248 F N 1.336 121.324 119.950 0.064 0.000 2.394 248 F HA 0.425 4.951 4.527 -0.000 0.000 0.340 248 F C 1.329 177.054 175.800 -0.126 0.000 1.105 248 F CA -1.125 56.853 58.000 -0.036 0.000 1.124 248 F CB 0.830 39.791 39.000 -0.066 0.000 1.145 248 F HN 0.005 nan 8.300 nan 0.000 0.505 249 I N 0.745 121.341 120.570 0.043 0.000 2.359 249 I HA 0.344 4.514 4.170 -0.000 0.000 0.294 249 I C 0.805 176.968 176.117 0.077 0.000 0.987 249 I CA -0.540 60.748 61.300 -0.020 0.000 1.225 249 I CB 1.466 39.436 38.000 -0.049 0.000 1.366 249 I HN 0.646 nan 8.210 nan 0.000 0.466 250 H N 6.777 125.876 119.070 0.047 0.000 2.355 250 H HA 0.087 4.643 4.556 -0.000 0.000 0.303 250 H C 0.806 176.144 175.328 0.016 0.000 1.061 250 H CA 1.645 57.730 56.048 0.063 0.000 1.368 250 H CB 0.402 30.218 29.762 0.090 0.000 1.412 250 H HN 0.807 nan 8.280 nan 0.000 0.523 251 R N -0.270 120.365 120.500 0.226 0.000 3.994 251 R HA -0.184 4.155 4.340 -0.000 0.000 0.403 251 R C -0.493 175.918 176.300 0.185 0.000 1.126 251 R CA 1.141 57.335 56.100 0.157 0.000 1.143 251 R CB -1.663 28.528 30.300 -0.183 0.000 1.695 251 R HN 0.330 nan 8.270 nan 0.000 0.555 252 D N 0.128 120.749 120.400 0.369 0.000 2.914 252 D HA 0.122 4.762 4.640 -0.000 0.000 0.349 252 D C -1.030 175.377 176.300 0.180 0.000 1.540 252 D CA -0.420 53.699 54.000 0.198 0.000 0.778 252 D CB 0.355 41.171 40.800 0.027 0.000 1.213 252 D HN 0.069 nan 8.370 nan 0.000 0.451 253 L N 1.625 122.932 121.223 0.139 0.000 2.385 253 L HA 0.669 5.009 4.340 -0.000 0.000 0.281 253 L C -0.534 176.336 176.870 -0.002 0.000 1.106 253 L CA 0.214 55.000 54.840 -0.089 0.000 0.856 253 L CB 0.256 42.310 42.059 -0.008 0.000 1.186 253 L HN 0.144 nan 8.230 nan 0.000 0.453 254 A N 3.947 126.692 122.820 -0.126 0.000 2.609 254 A HA 0.755 5.075 4.320 -0.000 0.000 0.291 254 A C 0.559 178.103 177.584 -0.067 0.000 1.096 254 A CA -0.153 51.800 52.037 -0.139 0.000 0.684 254 A CB 0.775 19.341 19.000 -0.723 0.000 1.282 254 A HN 0.921 nan 8.150 nan 0.000 0.412 255 A N 0.422 123.272 122.820 0.050 0.000 2.019 255 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 255 A C 1.970 179.519 177.584 -0.059 0.000 1.164 255 A CA 1.828 53.869 52.037 0.007 0.000 0.644 255 A CB -0.593 18.445 19.000 0.062 0.000 0.805 255 A HN 0.955 nan 8.150 nan 0.000 0.449 256 R N -0.562 119.892 120.500 -0.078 0.000 2.152 256 R HA -0.061 4.278 4.340 -0.000 0.000 0.232 256 R C 0.317 176.533 176.300 -0.141 0.000 1.117 256 R CA 1.560 57.596 56.100 -0.107 0.000 0.981 256 R CB -0.554 29.668 30.300 -0.130 0.000 0.870 256 R HN 0.337 nan 8.270 nan 0.000 0.451 257 N N 0.821 119.422 118.700 -0.166 0.000 2.314 257 N HA 0.168 4.908 4.740 -0.000 0.000 0.200 257 N C -0.423 174.979 175.510 -0.179 0.000 1.135 257 N CA 0.246 53.187 53.050 -0.183 0.000 0.835 257 N CB 0.414 38.788 38.487 -0.189 0.000 0.989 257 N HN 0.219 nan 8.380 nan 0.000 0.478 258 L N 1.069 122.202 121.223 -0.150 0.000 2.295 258 L HA 0.477 4.817 4.340 -0.000 0.000 0.285 258 L C -0.333 176.446 176.870 -0.152 0.000 1.035 258 L CA -0.565 54.185 54.840 -0.150 0.000 0.806 258 L CB 1.275 43.248 42.059 -0.143 0.000 1.214 258 L HN -0.205 nan 8.230 nan 0.000 0.426 259 L N 4.361 125.496 121.223 -0.148 0.000 2.365 259 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 259 L C -0.545 176.247 176.870 -0.129 0.000 1.000 259 L CA -0.526 54.239 54.840 -0.125 0.000 0.819 259 L CB 2.267 44.262 42.059 -0.107 0.000 1.284 259 L HN 0.432 nan 8.230 nan 0.000 0.418 260 L N 2.584 123.741 121.223 -0.110 0.000 2.278 260 L HA 0.324 4.664 4.340 -0.000 0.000 0.287 260 L C 1.174 178.030 176.870 -0.022 0.000 1.072 260 L CA -0.119 54.671 54.840 -0.083 0.000 0.819 260 L CB 1.589 43.629 42.059 -0.032 0.000 1.176 260 L HN 0.921 nan 8.230 nan 0.000 0.435 261 A N 3.137 125.949 122.820 -0.013 0.000 1.854 261 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 261 A C 1.094 178.701 177.584 0.039 0.000 1.192 261 A CA 1.690 53.736 52.037 0.015 0.000 0.611 261 A CB -0.141 18.869 19.000 0.017 0.000 0.832 261 A HN 0.721 nan 8.150 nan 0.000 0.442 262 T N -5.409 109.179 114.554 0.056 0.000 2.716 262 T HA 0.455 4.805 4.350 -0.000 0.000 0.286 262 T C 0.597 175.378 174.700 0.135 0.000 1.052 262 T CA -0.175 61.976 62.100 0.084 0.000 1.024 262 T CB 1.363 70.278 68.868 0.079 0.000 1.349 262 T HN 0.173 nan 8.240 nan 0.000 0.525 263 R N -0.044 120.554 120.500 0.163 0.000 2.193 263 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 263 R C 0.319 176.807 176.300 0.314 0.000 1.110 263 R CA 1.666 57.915 56.100 0.248 0.000 0.988 263 R CB -0.310 30.097 30.300 0.178 0.000 0.871 263 R HN 0.603 nan 8.270 nan 0.000 0.458 264 D N -0.290 120.243 120.400 0.223 0.000 2.369 264 D HA 0.061 4.701 4.640 -0.000 0.000 0.211 264 D C -0.528 175.912 176.300 0.235 0.000 1.077 264 D CA 0.105 54.242 54.000 0.229 0.000 0.842 264 D CB 0.627 41.503 40.800 0.127 0.000 0.947 264 D HN 0.070 nan 8.370 nan 0.000 0.509 265 L N 1.080 122.410 121.223 0.178 0.000 2.441 265 L HA 0.380 4.720 4.340 -0.000 0.000 0.270 265 L C -1.332 175.542 176.870 0.007 0.000 0.973 265 L CA -0.858 54.041 54.840 0.098 0.000 0.842 265 L CB 2.105 44.201 42.059 0.062 0.000 1.239 265 L HN -0.313 nan 8.230 nan 0.000 0.406 266 V N 5.740 125.631 119.914 -0.039 0.000 2.547 266 V HA 0.663 4.783 4.120 -0.000 0.000 0.299 266 V C -0.725 175.336 176.094 -0.054 0.000 1.040 266 V CA -0.441 61.773 62.300 -0.143 0.000 0.913 266 V CB 1.785 33.430 31.823 -0.295 0.000 0.992 266 V HN 0.828 nan 8.190 nan 0.000 0.449 267 K N 6.272 126.631 120.400 -0.068 0.000 2.422 267 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 267 K C -1.260 175.302 176.600 -0.062 0.000 0.933 267 K CA -0.771 55.497 56.287 -0.031 0.000 0.798 267 K CB 2.682 35.170 32.500 -0.018 0.000 1.238 267 K HN 0.506 nan 8.250 nan 0.000 0.428 268 I N 1.745 122.297 120.570 -0.029 0.000 2.529 268 I HA 0.187 4.356 4.170 -0.000 0.000 0.284 268 I C 0.810 176.807 176.117 -0.199 0.000 1.082 268 I CA 0.317 61.561 61.300 -0.093 0.000 1.406 268 I CB 1.005 38.989 38.000 -0.026 0.000 1.405 268 I HN 0.786 nan 8.210 nan 0.000 0.548 269 G N 2.627 111.198 108.800 -0.381 0.000 3.211 269 G HA2 0.350 4.310 3.960 -0.000 0.000 0.262 269 G HA3 0.350 4.310 3.960 -0.000 0.000 0.262 269 G C -0.768 173.655 174.900 -0.795 0.000 1.352 269 G CA -0.386 44.337 45.100 -0.629 0.000 1.004 269 G HN 0.590 nan 8.290 nan 0.000 0.559 270 D N -1.259 118.720 120.400 -0.701 0.000 3.082 270 D HA -0.164 4.476 4.640 -0.000 0.000 0.234 270 D C 0.087 176.016 176.300 -0.619 0.000 1.159 270 D CA 0.327 54.017 54.000 -0.516 0.000 0.875 270 D CB -1.067 39.542 40.800 -0.318 0.000 0.946 270 D HN 0.304 nan 8.370 nan 0.000 0.411 271 F N -0.461 119.346 119.950 -0.239 0.000 2.676 271 F HA 0.278 4.804 4.527 -0.000 0.000 0.300 271 F C 2.346 177.956 175.800 -0.317 0.000 1.160 271 F CA 0.024 57.807 58.000 -0.362 0.000 1.401 271 F CB 0.300 39.122 39.000 -0.296 0.000 1.037 271 F HN 0.311 nan 8.300 nan 0.000 0.522 272 G N 0.286 108.968 108.800 -0.196 0.000 2.470 272 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 272 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 272 G C 1.339 176.149 174.900 -0.150 0.000 1.121 272 G CA 0.563 45.573 45.100 -0.150 0.000 0.766 272 G HN 0.451 nan 8.290 nan 0.000 0.553 273 L N -0.410 120.679 121.223 -0.224 0.000 2.766 273 L HA 0.405 4.745 4.340 -0.000 0.000 0.242 273 L C 0.993 177.696 176.870 -0.278 0.000 1.136 273 L CA -0.423 54.272 54.840 -0.242 0.000 0.933 273 L CB 0.170 42.082 42.059 -0.246 0.000 1.241 273 L HN 0.180 nan 8.230 nan 0.000 0.522 274 M N 1.680 121.128 119.600 -0.253 0.000 2.303 274 M HA 0.092 4.572 4.480 -0.000 0.000 0.350 274 M C -0.323 175.891 176.300 -0.142 0.000 1.518 274 M CA 0.664 55.850 55.300 -0.191 0.000 1.070 274 M CB 0.197 32.695 32.600 -0.169 0.000 1.910 274 M HN 0.011 nan 8.290 nan 0.000 0.458 275 R N 3.792 124.206 120.500 -0.142 0.000 2.803 275 R HA 0.701 5.040 4.340 -0.000 0.000 0.276 275 R C -1.041 175.279 176.300 0.033 0.000 0.978 275 R CA -0.787 55.216 56.100 -0.162 0.000 0.939 275 R CB 1.614 31.571 30.300 -0.572 0.000 1.179 275 R HN 0.807 nan 8.270 nan 0.000 0.472 276 A N 2.825 125.652 122.820 0.010 0.000 2.331 276 A HA 0.487 4.806 4.320 -0.000 0.000 0.283 276 A C 0.078 177.613 177.584 -0.081 0.000 1.142 276 A CA -0.530 51.413 52.037 -0.156 0.000 0.812 276 A CB 0.347 19.213 19.000 -0.224 0.000 1.074 276 A HN 0.582 nan 8.150 nan 0.000 0.497 277 L N 3.305 124.474 121.223 -0.091 0.000 2.397 277 L HA 0.321 4.661 4.340 -0.000 0.000 0.271 277 L C -1.597 175.251 176.870 -0.038 0.000 1.148 277 L CA -1.443 53.398 54.840 0.002 0.000 0.825 277 L CB 0.982 43.077 42.059 0.059 0.000 1.117 277 L HN 0.560 nan 8.230 nan 0.000 0.456 278 P HA 0.133 nan 4.420 nan 0.000 0.219 278 P C -0.325 176.953 177.300 -0.037 0.000 1.847 278 P CA -0.333 62.750 63.100 -0.029 0.000 1.059 278 P CB 0.812 32.505 31.700 -0.013 0.000 1.900 283 H N -2.194 116.956 119.070 0.133 0.000 2.981 283 H HA 0.367 4.922 4.556 -0.000 0.000 0.327 283 H C -1.956 173.494 175.328 0.204 0.000 1.342 283 H CA -0.831 55.321 56.048 0.173 0.000 1.123 283 H CB 0.749 30.594 29.762 0.140 0.000 1.851 283 H HN -0.004 nan 8.280 nan 0.000 0.531 284 Y N 1.583 122.125 120.300 0.403 0.000 2.393 284 Y HA 0.510 5.060 4.550 -0.000 0.000 0.341 284 Y C -1.458 174.723 175.900 0.467 0.000 0.988 284 Y CA -0.568 57.726 58.100 0.324 0.000 1.078 284 Y CB 1.661 40.230 38.460 0.181 0.000 1.203 284 Y HN 0.511 nan 8.280 nan 0.000 0.453 285 V N 7.660 127.418 119.914 -0.260 0.000 2.487 285 V HA 0.654 4.773 4.120 -0.000 0.000 0.298 285 V C -0.250 175.598 176.094 -0.411 0.000 1.028 285 V CA -0.677 61.539 62.300 -0.139 0.000 0.860 285 V CB 1.214 33.032 31.823 -0.009 0.000 0.991 285 V HN 0.943 nan 8.190 nan 0.000 0.427 293 P HA 0.242 nan 4.420 nan 0.000 0.252 293 P C 0.648 178.196 177.300 0.414 0.000 1.727 293 P CA 0.068 63.237 63.100 0.115 0.000 1.134 293 P CB -0.032 31.682 31.700 0.024 0.000 1.876 294 F N 2.271 122.418 119.950 0.328 0.000 2.087 294 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 294 F C 2.521 178.466 175.800 0.242 0.000 1.100 294 F CA 1.780 59.919 58.000 0.232 0.000 1.226 294 F CB -1.574 37.514 39.000 0.146 0.000 0.983 294 F HN 0.285 nan 8.300 nan 0.000 0.479 295 A N -1.455 121.681 122.820 0.527 0.000 2.121 295 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 295 A C 1.972 179.634 177.584 0.130 0.000 1.154 295 A CA 0.846 53.021 52.037 0.230 0.000 0.679 295 A CB -1.031 17.942 19.000 -0.044 0.000 0.795 295 A HN 0.583 nan 8.150 nan 0.000 0.458 296 W N -1.138 120.356 121.300 0.323 0.000 3.077 296 W HA 0.144 4.804 4.660 -0.000 0.000 0.266 296 W C 0.034 176.818 176.519 0.441 0.000 1.300 296 W CA -0.757 56.808 57.345 0.366 0.000 1.586 296 W CB -0.309 29.328 29.460 0.295 0.000 1.103 296 W HN 0.092 nan 8.180 nan 0.000 0.652 297 C N 1.518 121.104 119.300 0.476 0.000 2.536 297 C HA 0.561 5.020 4.460 -0.000 0.000 0.396 297 C C 1.199 176.033 174.990 -0.261 0.000 1.279 297 C CA -0.748 58.403 59.018 0.221 0.000 2.148 297 C CB 0.097 27.952 27.740 0.192 0.000 2.584 297 C HN 0.205 nan 8.230 nan 0.000 0.579 298 A N 6.015 128.490 122.820 -0.576 0.000 2.483 298 A HA 0.293 4.613 4.320 -0.000 0.000 0.238 298 A C -0.742 176.316 177.584 -0.876 0.000 1.070 298 A CA -0.512 50.759 52.037 -1.278 0.000 0.770 298 A CB -0.184 18.408 19.000 -0.680 0.000 1.008 298 A HN 0.749 nan 8.150 nan 0.000 0.497 299 P HA -0.258 nan 4.420 nan 0.000 0.216 299 P C 1.227 178.291 177.300 -0.394 0.000 1.153 299 P CA 1.841 64.621 63.100 -0.533 0.000 0.858 299 P CB -0.062 31.378 31.700 -0.434 0.000 0.789 300 E N 0.359 120.310 120.200 -0.415 0.000 2.160 300 E HA -0.128 4.221 4.350 -0.000 0.000 0.195 300 E C 1.641 178.013 176.600 -0.381 0.000 0.991 300 E CA 1.507 57.704 56.400 -0.337 0.000 0.810 300 E CB -1.172 28.342 29.700 -0.309 0.000 0.742 300 E HN 0.217 nan 8.360 nan 0.000 0.466 301 S N 1.139 116.551 115.700 -0.480 0.000 2.395 301 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 301 S C 2.181 176.585 174.600 -0.327 0.000 1.027 301 S CA 0.616 58.423 58.200 -0.654 0.000 0.965 301 S CB -0.193 62.517 63.200 -0.817 0.000 0.812 301 S HN 0.176 nan 8.310 nan 0.000 0.482 302 L N 0.880 121.969 121.223 -0.224 0.000 2.093 302 L HA -0.027 4.312 4.340 -0.000 0.000 0.208 302 L C 2.545 179.348 176.870 -0.111 0.000 1.085 302 L CA 1.161 55.937 54.840 -0.105 0.000 0.755 302 L CB -0.283 41.688 42.059 -0.148 0.000 0.904 302 L HN 0.223 nan 8.230 nan 0.000 0.435 303 K N -0.566 119.740 120.400 -0.157 0.000 2.021 303 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 303 K C 1.518 178.059 176.600 -0.098 0.000 1.047 303 K CA 1.723 57.937 56.287 -0.123 0.000 0.943 303 K CB 0.182 32.604 32.500 -0.130 0.000 0.725 303 K HN 0.312 nan 8.250 nan 0.000 0.439 304 T N -2.596 111.881 114.554 -0.127 0.000 3.275 304 T HA 0.261 4.610 4.350 -0.000 0.000 0.298 304 T C -0.418 174.229 174.700 -0.089 0.000 0.988 304 T CA -0.556 61.485 62.100 -0.098 0.000 0.936 304 T CB 0.034 68.834 68.868 -0.114 0.000 1.159 304 T HN 0.157 nan 8.240 nan 0.000 0.519 305 R N 1.245 121.684 120.500 -0.101 0.000 3.266 305 R HA -0.124 4.215 4.340 -0.000 0.000 0.245 305 R C -0.671 175.569 176.300 -0.100 0.000 0.941 305 R CA 0.891 56.963 56.100 -0.046 0.000 0.638 305 R CB -2.564 27.870 30.300 0.223 0.000 1.019 305 R HN 0.474 nan 8.270 nan 0.000 0.462 306 T N 0.677 115.018 114.554 -0.356 0.000 2.837 306 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 306 T C -0.171 174.222 174.700 -0.510 0.000 0.984 306 T CA -0.156 61.781 62.100 -0.271 0.000 1.049 306 T CB 0.716 69.393 68.868 -0.319 0.000 0.947 306 T HN 0.114 nan 8.240 nan 0.000 0.472 307 F N 1.292 121.300 119.950 0.096 0.000 2.576 307 F HA 0.729 5.256 4.527 -0.000 0.000 0.313 307 F C 0.597 176.499 175.800 0.170 0.000 1.078 307 F CA -0.765 57.319 58.000 0.140 0.000 0.921 307 F CB 2.208 41.323 39.000 0.192 0.000 1.232 307 F HN 0.699 nan 8.300 nan 0.000 0.459 308 S N -0.786 115.106 115.700 0.320 0.000 2.727 308 S HA 0.358 4.828 4.470 -0.000 0.000 0.278 308 S C -0.074 174.651 174.600 0.209 0.000 1.186 308 S CA -0.730 57.630 58.200 0.267 0.000 0.836 308 S CB 1.110 64.456 63.200 0.243 0.000 1.186 308 S HN 0.627 nan 8.310 nan 0.000 0.499 309 H N 0.557 119.768 119.070 0.236 0.000 2.387 309 H HA 0.177 4.733 4.556 -0.000 0.000 0.299 309 H C 2.308 177.781 175.328 0.242 0.000 1.090 309 H CA 2.250 58.457 56.048 0.265 0.000 1.332 309 H CB -0.479 29.414 29.762 0.218 0.000 1.386 309 H HN 0.735 nan 8.280 nan 0.000 0.516 310 A N 0.217 123.205 122.820 0.279 0.000 1.969 310 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 310 A C 2.462 180.189 177.584 0.238 0.000 1.169 310 A CA 1.645 53.797 52.037 0.192 0.000 0.635 310 A CB -0.649 18.435 19.000 0.141 0.000 0.810 310 A HN 0.535 nan 8.150 nan 0.000 0.445 311 S N -0.193 115.651 115.700 0.241 0.000 2.395 311 S HA -0.135 4.334 4.470 -0.000 0.000 0.225 311 S C 1.446 176.284 174.600 0.397 0.000 1.027 311 S CA 1.266 59.618 58.200 0.253 0.000 0.965 311 S CB -0.436 62.855 63.200 0.153 0.000 0.812 311 S HN 0.418 nan 8.310 nan 0.000 0.482 312 D N 1.794 122.439 120.400 0.408 0.000 2.123 312 D HA -0.053 4.587 4.640 -0.000 0.000 0.196 312 D C 1.999 178.659 176.300 0.600 0.000 0.992 312 D CA 1.694 56.001 54.000 0.511 0.000 0.833 312 D CB -0.858 40.259 40.800 0.529 0.000 0.954 312 D HN 0.450 nan 8.370 nan 0.000 0.455 313 T N 0.116 114.898 114.554 0.381 0.000 2.788 313 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 313 T C 1.596 176.512 174.700 0.360 0.000 1.044 313 T CA 0.758 62.927 62.100 0.114 0.000 1.139 313 T CB -0.231 68.536 68.868 -0.168 0.000 0.867 313 T HN 0.354 nan 8.240 nan 0.000 0.454 314 W N 1.660 123.118 121.300 0.265 0.000 2.363 314 W HA -0.084 4.576 4.660 -0.000 0.000 0.296 314 W C 1.774 178.576 176.519 0.472 0.000 1.212 314 W CA 1.084 58.652 57.345 0.372 0.000 1.260 314 W CB -0.488 29.154 29.460 0.302 0.000 1.131 314 W HN 0.307 nan 8.180 nan 0.000 0.530 315 M N -0.831 119.209 119.600 0.734 0.000 2.254 315 M HA -0.169 4.311 4.480 -0.000 0.000 0.265 315 M C 2.142 178.782 176.300 0.566 0.000 1.066 315 M CA 1.470 57.178 55.300 0.680 0.000 1.123 315 M CB -0.960 31.996 32.600 0.594 0.000 1.388 315 M HN -0.120 nan 8.290 nan 0.000 0.425 316 F N 1.142 121.330 119.950 0.396 0.000 2.186 316 F HA -0.017 4.509 4.527 -0.000 0.000 0.299 316 F C 2.157 178.082 175.800 0.207 0.000 1.090 316 F CA 1.642 59.836 58.000 0.323 0.000 1.307 316 F CB -0.699 38.550 39.000 0.415 0.000 1.019 316 F HN 0.062 nan 8.300 nan 0.000 0.489 317 G N 0.196 109.064 108.800 0.113 0.000 2.446 317 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 317 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 317 G C 1.718 176.731 174.900 0.187 0.000 1.168 317 G CA 1.403 46.373 45.100 -0.218 0.000 0.771 317 G HN 0.335 nan 8.290 nan 0.000 0.551 318 V N 0.894 121.094 119.914 0.477 0.000 2.407 318 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 318 V C 3.124 179.448 176.094 0.384 0.000 1.055 318 V CA 2.273 64.819 62.300 0.410 0.000 1.049 318 V CB -0.963 30.974 31.823 0.189 0.000 0.662 318 V HN 0.385 nan 8.190 nan 0.000 0.455 319 T N 0.451 115.200 114.554 0.326 0.000 2.746 319 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 319 T C 1.913 176.653 174.700 0.067 0.000 1.039 319 T CA 1.446 63.679 62.100 0.222 0.000 1.142 319 T CB -0.288 68.654 68.868 0.124 0.000 0.866 319 T HN 0.290 nan 8.240 nan 0.000 0.444 320 L N -0.860 120.301 121.223 -0.102 0.000 2.042 320 L HA -0.118 4.221 4.340 -0.000 0.000 0.210 320 L C 2.425 179.410 176.870 0.192 0.000 1.076 320 L CA 1.550 56.371 54.840 -0.031 0.000 0.749 320 L CB -0.447 41.480 42.059 -0.221 0.000 0.893 320 L HN 0.412 nan 8.230 nan 0.000 0.432 321 W N 1.295 122.628 121.300 0.055 0.000 2.338 321 W HA -0.212 4.447 4.660 -0.000 0.000 0.304 321 W C 2.433 178.981 176.519 0.049 0.000 1.212 321 W CA 1.741 59.148 57.345 0.104 0.000 1.264 321 W CB 0.011 29.592 29.460 0.203 0.000 1.142 321 W HN 0.111 nan 8.180 nan 0.000 0.512 322 E N -0.357 119.998 120.200 0.258 0.000 2.077 322 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 322 E C 2.210 178.743 176.600 -0.112 0.000 0.989 322 E CA 1.916 58.367 56.400 0.085 0.000 0.800 322 E CB -0.555 29.288 29.700 0.239 0.000 0.746 322 E HN 0.384 nan 8.360 nan 0.000 0.452 323 M N -0.348 119.205 119.600 -0.079 0.000 2.080 323 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 323 M C 1.725 177.711 176.300 -0.524 0.000 1.068 323 M CA 1.533 56.690 55.300 -0.239 0.000 1.109 323 M CB -0.207 32.292 32.600 -0.169 0.000 1.342 323 M HN 0.068 nan 8.290 nan 0.000 0.405 324 F N -0.211 119.473 119.950 -0.444 0.000 2.789 324 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 324 F C 2.350 177.624 175.800 -0.876 0.000 1.132 324 F CA 0.962 58.604 58.000 -0.595 0.000 1.404 324 F CB -0.251 38.532 39.000 -0.360 0.000 1.114 324 F HN 0.207 nan 8.300 nan 0.000 0.584 325 T N -4.749 109.354 114.554 -0.751 0.000 3.069 325 T HA 0.026 4.376 4.350 -0.000 0.000 0.252 325 T C 0.016 174.443 174.700 -0.454 0.000 1.053 325 T CA -0.081 61.596 62.100 -0.706 0.000 0.964 325 T CB -0.783 67.530 68.868 -0.925 0.000 1.005 325 T HN 0.245 nan 8.240 nan 0.000 0.532 326 Y N 0.964 121.133 120.300 -0.218 0.000 3.689 326 Y HA -0.065 4.485 4.550 -0.000 0.000 0.221 326 Y C 1.386 177.219 175.900 -0.112 0.000 1.247 326 Y CA 0.511 58.522 58.100 -0.148 0.000 1.671 326 Y CB -2.449 35.966 38.460 -0.075 0.000 1.521 326 Y HN 0.716 nan 8.280 nan 0.000 0.632 327 G N -0.860 107.912 108.800 -0.048 0.000 2.131 327 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.201 327 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.201 327 G C 0.051 174.970 174.900 0.032 0.000 1.000 327 G CA -0.139 44.969 45.100 0.013 0.000 0.680 327 G HN 0.530 nan 8.290 nan 0.000 0.514 328 Q N -0.021 119.746 119.800 -0.054 0.000 2.395 328 Q HA 0.265 4.605 4.340 -0.000 0.000 0.271 328 Q C 0.417 176.542 176.000 0.208 0.000 1.026 328 Q CA 0.250 56.064 55.803 0.019 0.000 0.900 328 Q CB 0.808 29.469 28.738 -0.129 0.000 1.266 328 Q HN 0.541 nan 8.270 nan 0.000 0.430 329 E N 3.789 124.118 120.200 0.215 0.000 2.180 329 E HA 0.139 4.489 4.350 -0.000 0.000 0.283 329 E C -2.160 174.506 176.600 0.109 0.000 1.061 329 E CA -2.046 54.472 56.400 0.197 0.000 0.861 329 E CB 0.647 30.446 29.700 0.165 0.000 1.056 329 E HN 0.250 nan 8.360 nan 0.000 0.407 330 P HA -0.088 nan 4.420 nan 0.000 0.271 330 P C -0.875 176.198 177.300 -0.379 0.000 1.220 330 P CA 0.138 62.873 63.100 -0.608 0.000 0.768 330 P CB 0.092 31.262 31.700 -0.885 0.000 0.848 331 W N 0.589 121.692 121.300 -0.328 0.000 5.361 331 W HA -0.206 4.454 4.660 -0.000 0.000 0.385 331 W C 0.706 177.167 176.519 -0.095 0.000 1.458 331 W CA -0.329 56.891 57.345 -0.208 0.000 0.922 331 W CB -2.260 27.068 29.460 -0.220 0.000 2.606 331 W HN 0.376 nan 8.180 nan 0.000 1.450 332 I N 1.344 121.964 120.570 0.085 0.000 2.821 332 I HA 0.200 4.369 4.170 -0.000 0.000 0.294 332 I C 1.575 177.759 176.117 0.112 0.000 1.210 332 I CA 2.150 63.511 61.300 0.102 0.000 1.430 332 I CB 0.306 38.358 38.000 0.087 0.000 1.356 332 I HN 0.464 nan 8.210 nan 0.000 0.563 333 G N 6.054 114.921 108.800 0.112 0.000 2.184 333 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 333 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 333 G C 0.075 175.025 174.900 0.085 0.000 0.975 333 G CA 0.267 45.423 45.100 0.094 0.000 0.642 333 G HN 0.553 nan 8.290 nan 0.000 0.536 334 L N 0.929 122.210 121.223 0.097 0.000 2.343 334 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 334 L C 0.681 177.572 176.870 0.035 0.000 1.056 334 L CA -0.913 53.959 54.840 0.052 0.000 0.804 334 L CB 1.114 43.195 42.059 0.036 0.000 1.203 334 L HN 0.413 nan 8.230 nan 0.000 0.440 335 N N 0.605 119.295 118.700 -0.016 0.000 2.434 335 N HA 0.147 4.887 4.740 -0.000 0.000 0.266 335 N C 1.007 176.395 175.510 -0.203 0.000 1.223 335 N CA -0.165 52.854 53.050 -0.050 0.000 0.972 335 N CB 0.745 39.206 38.487 -0.043 0.000 1.207 335 N HN 0.623 nan 8.380 nan 0.000 0.525 336 G N -0.842 107.694 108.800 -0.440 0.000 2.475 336 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 336 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 336 G C 1.353 175.927 174.900 -0.543 0.000 1.125 336 G CA 1.197 45.784 45.100 -0.855 0.000 0.755 336 G HN 0.652 nan 8.290 nan 0.000 0.565 337 S N 0.594 116.064 115.700 -0.384 0.000 2.377 337 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 337 S C 2.446 176.927 174.600 -0.197 0.000 1.030 337 S CA 1.558 59.604 58.200 -0.257 0.000 0.970 337 S CB -0.326 62.761 63.200 -0.189 0.000 0.830 337 S HN 0.699 nan 8.310 nan 0.000 0.473 338 Q N -0.003 119.688 119.800 -0.182 0.000 2.245 338 Q HA 0.051 4.391 4.340 -0.000 0.000 0.201 338 Q C 2.065 177.907 176.000 -0.264 0.000 0.955 338 Q CA 0.982 56.701 55.803 -0.140 0.000 0.870 338 Q CB -0.415 28.270 28.738 -0.089 0.000 0.945 338 Q HN 0.556 nan 8.270 nan 0.000 0.461 339 I N 0.869 121.214 120.570 -0.377 0.000 2.202 339 I HA -0.246 3.923 4.170 -0.000 0.000 0.242 339 I C 2.305 178.104 176.117 -0.530 0.000 1.091 339 I CA 0.677 61.592 61.300 -0.641 0.000 1.368 339 I CB -0.194 37.456 38.000 -0.583 0.000 1.058 339 I HN 0.205 nan 8.210 nan 0.000 0.410 340 L N 0.476 121.491 121.223 -0.346 0.000 2.042 340 L HA -0.297 4.043 4.340 -0.000 0.000 0.210 340 L C 2.611 179.383 176.870 -0.164 0.000 1.076 340 L CA 2.036 56.727 54.840 -0.248 0.000 0.749 340 L CB -1.039 40.898 42.059 -0.203 0.000 0.893 340 L HN 0.309 nan 8.230 nan 0.000 0.432 341 H N -0.438 118.484 119.070 -0.247 0.000 2.353 341 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 341 H C 2.103 177.309 175.328 -0.203 0.000 1.090 341 H CA 1.745 57.678 56.048 -0.191 0.000 1.327 341 H CB 0.270 29.934 29.762 -0.164 0.000 1.383 341 H HN 0.375 nan 8.280 nan 0.000 0.508 342 K N 0.469 120.645 120.400 -0.373 0.000 2.026 342 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 342 K C 2.442 178.847 176.600 -0.325 0.000 1.048 342 K CA 1.811 57.829 56.287 -0.448 0.000 0.929 342 K CB -0.072 32.063 32.500 -0.608 0.000 0.713 342 K HN 0.504 nan 8.250 nan 0.000 0.439 343 I N -1.795 118.584 120.570 -0.320 0.000 2.584 343 I HA -0.084 4.086 4.170 -0.000 0.000 0.255 343 I C 1.793 177.900 176.117 -0.016 0.000 1.145 343 I CA 1.478 62.711 61.300 -0.111 0.000 1.462 343 I CB -0.086 37.882 38.000 -0.053 0.000 1.102 343 I HN -0.048 nan 8.210 nan 0.000 0.433 344 D N 1.295 121.656 120.400 -0.066 0.000 2.202 344 D HA -0.049 4.590 4.640 -0.000 0.000 0.214 344 D C 2.185 178.452 176.300 -0.055 0.000 0.967 344 D CA 1.281 55.278 54.000 -0.004 0.000 0.871 344 D CB 0.229 41.019 40.800 -0.017 0.000 1.020 344 D HN 0.168 nan 8.370 nan 0.000 0.474 345 K N -0.073 120.297 120.400 -0.049 0.000 2.202 345 K HA 0.097 4.417 4.320 -0.000 0.000 0.201 345 K C 1.537 178.077 176.600 -0.100 0.000 1.051 345 K CA 0.539 56.806 56.287 -0.032 0.000 0.977 345 K CB 0.289 32.874 32.500 0.143 0.000 0.792 345 K HN 0.225 nan 8.250 nan 0.000 0.469 346 E N 0.048 120.139 120.200 -0.182 0.000 2.474 346 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 346 E C 0.589 177.130 176.600 -0.099 0.000 1.039 346 E CA 0.106 56.404 56.400 -0.169 0.000 0.881 346 E CB 0.478 30.022 29.700 -0.259 0.000 0.970 346 E HN 0.402 nan 8.360 nan 0.000 0.486 347 G N 2.749 111.504 108.800 -0.076 0.000 2.269 347 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.277 347 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.277 347 G C 0.072 174.984 174.900 0.020 0.000 1.008 347 G CA 0.844 45.934 45.100 -0.016 0.000 0.774 347 G HN 0.376 nan 8.290 nan 0.000 0.511 348 E N -0.192 120.010 120.200 0.003 0.000 2.390 348 E HA 0.463 4.813 4.350 -0.000 0.000 0.261 348 E C 0.681 177.365 176.600 0.139 0.000 1.076 348 E CA -0.396 56.045 56.400 0.070 0.000 0.905 348 E CB 0.371 30.121 29.700 0.084 0.000 0.984 348 E HN 0.227 nan 8.360 nan 0.000 0.427 349 R N 2.271 122.835 120.500 0.107 0.000 2.837 349 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 349 R C -0.686 175.446 176.300 -0.279 0.000 0.993 349 R CA -0.983 55.074 56.100 -0.072 0.000 0.931 349 R CB 0.732 31.029 30.300 -0.005 0.000 1.206 349 R HN 0.541 nan 8.270 nan 0.000 0.474 350 L N 3.670 124.419 121.223 -0.789 0.000 2.485 350 L HA 0.149 4.489 4.340 -0.000 0.000 0.275 350 L C -1.530 175.244 176.870 -0.159 0.000 1.207 350 L CA -1.098 53.186 54.840 -0.927 0.000 0.855 350 L CB 0.005 40.998 42.059 -1.778 0.000 1.114 350 L HN 0.257 nan 8.230 nan 0.000 0.485 351 P HA 0.092 nan 4.420 nan 0.000 0.276 351 P C -0.856 176.501 177.300 0.095 0.000 1.252 351 P CA -0.808 62.354 63.100 0.103 0.000 0.802 351 P CB 0.634 32.353 31.700 0.031 0.000 1.035 352 R N 1.940 122.163 120.500 -0.463 0.000 2.446 352 R HA 0.126 4.466 4.340 -0.000 0.000 0.314 352 R C -1.901 174.222 176.300 -0.294 0.000 1.003 352 R CA -1.056 54.526 56.100 -0.864 0.000 1.018 352 R CB -0.788 28.863 30.300 -1.083 0.000 0.945 352 R HN 0.346 nan 8.270 nan 0.000 0.419 353 P HA -0.106 nan 4.420 nan 0.000 0.265 353 P C -0.831 176.366 177.300 -0.171 0.000 1.187 353 P CA 0.149 63.102 63.100 -0.245 0.000 0.766 353 P CB 0.485 31.984 31.700 -0.335 0.000 0.820 354 E N 2.738 122.866 120.200 -0.120 0.000 2.608 354 E HA -0.163 4.187 4.350 -0.000 0.000 0.259 354 E C 0.021 176.604 176.600 -0.030 0.000 0.951 354 E CA 0.423 56.786 56.400 -0.062 0.000 0.945 354 E CB -0.191 29.496 29.700 -0.023 0.000 0.916 354 E HN 0.453 nan 8.360 nan 0.000 0.477 355 D N 1.225 121.613 120.400 -0.021 0.000 3.077 355 D HA -0.233 4.407 4.640 -0.000 0.000 0.217 355 D C -0.192 176.123 176.300 0.025 0.000 1.162 355 D CA 0.917 54.925 54.000 0.013 0.000 0.943 355 D CB -2.039 38.795 40.800 0.057 0.000 1.122 355 D HN 0.388 nan 8.370 nan 0.000 0.413 356 C N 2.498 121.787 119.300 -0.019 0.000 2.576 356 C HA 0.392 4.851 4.460 -0.000 0.000 0.401 356 C C -1.668 173.283 174.990 -0.064 0.000 1.314 356 C CA -1.315 57.688 59.018 -0.025 0.000 1.855 356 C CB 0.135 27.806 27.740 -0.115 0.000 2.537 356 C HN 0.109 nan 8.230 nan 0.000 0.578 357 P HA 0.058 nan 4.420 nan 0.000 0.269 357 P C 0.203 177.471 177.300 -0.054 0.000 1.215 357 P CA 0.382 63.457 63.100 -0.042 0.000 0.780 357 P CB 0.550 32.235 31.700 -0.025 0.000 0.898 358 Q N 2.131 121.918 119.800 -0.021 0.000 2.096 358 Q HA -0.217 4.122 4.340 -0.000 0.000 0.204 358 Q C 1.409 177.397 176.000 -0.020 0.000 0.982 358 Q CA 2.486 58.294 55.803 0.010 0.000 0.850 358 Q CB -0.893 27.849 28.738 0.006 0.000 0.901 358 Q HN 0.564 nan 8.270 nan 0.000 0.422 359 D N -0.597 119.773 120.400 -0.050 0.000 2.178 359 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 359 D C 1.628 177.851 176.300 -0.128 0.000 0.974 359 D CA 0.934 54.888 54.000 -0.077 0.000 0.841 359 D CB -0.334 40.440 40.800 -0.043 0.000 0.953 359 D HN 0.353 nan 8.370 nan 0.000 0.478 360 I N -0.203 120.261 120.570 -0.176 0.000 2.286 360 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 360 I C 2.317 178.264 176.117 -0.284 0.000 1.104 360 I CA 0.743 61.856 61.300 -0.311 0.000 1.397 360 I CB -1.082 36.530 38.000 -0.647 0.000 1.072 360 I HN -0.014 nan 8.210 nan 0.000 0.417 361 Y N 2.987 123.093 120.300 -0.323 0.000 2.207 361 Y HA -0.236 4.314 4.550 -0.000 0.000 0.287 361 Y C 2.377 178.124 175.900 -0.255 0.000 1.156 361 Y CA 1.516 59.461 58.100 -0.259 0.000 1.182 361 Y CB -0.463 37.902 38.460 -0.158 0.000 0.979 361 Y HN 0.233 nan 8.280 nan 0.000 0.521 362 N N -0.272 118.255 118.700 -0.288 0.000 2.166 362 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 362 N C 2.037 177.279 175.510 -0.447 0.000 1.019 362 N CA 1.581 54.407 53.050 -0.373 0.000 0.856 362 N CB -0.681 37.655 38.487 -0.252 0.000 0.993 362 N HN 0.296 nan 8.380 nan 0.000 0.426 363 V N 1.691 121.375 119.914 -0.384 0.000 2.343 363 V HA -0.222 3.897 4.120 -0.000 0.000 0.247 363 V C 2.340 178.141 176.094 -0.489 0.000 1.051 363 V CA 1.385 63.473 62.300 -0.354 0.000 1.036 363 V CB -0.440 31.284 31.823 -0.165 0.000 0.654 363 V HN 0.267 nan 8.190 nan 0.000 0.451 364 M N -0.686 118.517 119.600 -0.661 0.000 2.065 364 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 364 M C 2.246 177.656 176.300 -1.483 0.000 1.069 364 M CA 1.843 56.443 55.300 -1.168 0.000 1.110 364 M CB -0.646 31.247 32.600 -1.177 0.000 1.328 364 M HN 0.225 nan 8.290 nan 0.000 0.405 365 V N 0.361 119.644 119.914 -1.051 0.000 2.324 365 V HA -0.316 3.803 4.120 -0.000 0.000 0.250 365 V C 2.204 178.055 176.094 -0.405 0.000 1.060 365 V CA 1.977 63.910 62.300 -0.613 0.000 1.042 365 V CB -0.862 30.633 31.823 -0.547 0.000 0.650 365 V HN 0.545 nan 8.190 nan 0.000 0.450 366 Q N -1.495 118.055 119.800 -0.416 0.000 2.167 366 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 366 Q C 2.360 178.232 176.000 -0.212 0.000 0.970 366 Q CA 1.812 57.454 55.803 -0.268 0.000 0.855 366 Q CB -0.383 28.176 28.738 -0.298 0.000 0.911 366 Q HN 0.644 nan 8.270 nan 0.000 0.438 367 C N -0.368 118.720 119.300 -0.352 0.000 2.419 367 C HA -0.128 4.332 4.460 -0.000 0.000 0.281 367 C C 1.204 176.107 174.990 -0.146 0.000 1.336 367 C CA 0.243 59.099 59.018 -0.269 0.000 1.770 367 C CB -0.787 26.703 27.740 -0.417 0.000 1.929 367 C HN 0.630 nan 8.230 nan 0.000 0.509 368 W N 1.086 122.189 121.300 -0.329 0.000 3.305 368 W HA 0.537 5.197 4.660 -0.000 0.000 0.392 368 W C 0.860 177.354 176.519 -0.042 0.000 1.121 368 W CA -1.244 55.763 57.345 -0.564 0.000 1.909 368 W CB -1.374 27.597 29.460 -0.815 0.000 1.065 368 W HN 0.216 nan 8.180 nan 0.000 0.714 369 A N 0.397 123.355 122.820 0.230 0.000 2.498 369 A HA -0.053 4.267 4.320 -0.000 0.000 0.239 369 A C 1.614 179.421 177.584 0.371 0.000 1.068 369 A CA 0.263 52.447 52.037 0.245 0.000 0.766 369 A CB 0.120 19.201 19.000 0.136 0.000 1.003 369 A HN 0.458 nan 8.150 nan 0.000 0.497 370 H N 1.863 121.072 119.070 0.232 0.000 2.319 370 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 370 H C 0.082 175.480 175.328 0.116 0.000 1.092 370 H CA 1.733 57.891 56.048 0.185 0.000 1.302 370 H CB 0.142 29.967 29.762 0.104 0.000 1.373 370 H HN 0.622 nan 8.280 nan 0.000 0.497 371 K N 1.506 121.955 120.400 0.082 0.000 2.349 371 K HA 0.057 4.377 4.320 -0.000 0.000 0.288 371 K C -1.854 174.760 176.600 0.024 0.000 1.058 371 K CA -1.606 54.689 56.287 0.012 0.000 0.953 371 K CB 1.287 33.826 32.500 0.065 0.000 0.997 371 K HN 0.201 nan 8.250 nan 0.000 0.477 372 P HA -0.232 nan 4.420 nan 0.000 0.218 372 P C 0.333 177.666 177.300 0.054 0.000 1.152 372 P CA 1.483 64.602 63.100 0.031 0.000 0.857 372 P CB 0.311 32.012 31.700 0.002 0.000 0.787 373 E N -1.170 119.055 120.200 0.041 0.000 2.274 373 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 373 E C 1.286 177.912 176.600 0.043 0.000 0.996 373 E CA 0.857 57.282 56.400 0.041 0.000 0.840 373 E CB -0.742 28.978 29.700 0.034 0.000 0.772 373 E HN 0.315 nan 8.360 nan 0.000 0.491 374 D N 0.156 120.586 120.400 0.050 0.000 2.363 374 D HA -0.007 4.632 4.640 -0.000 0.000 0.220 374 D C 0.120 176.447 176.300 0.045 0.000 0.994 374 D CA 0.322 54.350 54.000 0.048 0.000 0.890 374 D CB 0.057 40.890 40.800 0.056 0.000 0.906 374 D HN -0.035 nan 8.370 nan 0.000 0.530 375 R N 1.565 122.098 120.500 0.055 0.000 2.390 375 R HA 0.254 4.594 4.340 -0.000 0.000 0.291 375 R C -2.109 174.196 176.300 0.008 0.000 1.070 375 R CA -1.178 54.947 56.100 0.042 0.000 1.014 375 R CB 0.551 30.903 30.300 0.086 0.000 1.007 375 R HN 0.001 nan 8.270 nan 0.000 0.466 376 P HA 0.024 nan 4.420 nan 0.000 0.275 376 P C -0.465 176.761 177.300 -0.124 0.000 1.228 376 P CA -0.395 62.705 63.100 -0.001 0.000 0.786 376 P CB 0.833 32.599 31.700 0.111 0.000 0.927 377 T N -1.063 113.431 114.554 -0.100 0.000 2.748 377 T HA 0.134 4.484 4.350 -0.000 0.000 0.304 377 T C 1.069 175.630 174.700 -0.233 0.000 1.041 377 T CA -0.059 61.961 62.100 -0.133 0.000 1.033 377 T CB -0.120 68.723 68.868 -0.041 0.000 0.995 377 T HN 0.177 nan 8.240 nan 0.000 0.536 378 F N -0.074 119.846 119.950 -0.051 0.000 2.325 378 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 378 F C 2.582 178.311 175.800 -0.118 0.000 1.090 378 F CA 0.466 58.389 58.000 -0.129 0.000 1.392 378 F CB -0.493 38.433 39.000 -0.124 0.000 1.053 378 F HN 0.328 nan 8.300 nan 0.000 0.521 379 V N -0.010 119.941 119.914 0.062 0.000 2.261 379 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 379 V C 2.598 178.634 176.094 -0.096 0.000 1.047 379 V CA 1.902 64.198 62.300 -0.006 0.000 1.015 379 V CB -1.269 30.547 31.823 -0.012 0.000 0.642 379 V HN 0.349 nan 8.190 nan 0.000 0.446 380 A N -0.424 122.306 122.820 -0.150 0.000 1.908 380 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 380 A C 2.233 179.602 177.584 -0.359 0.000 1.181 380 A CA 1.881 53.717 52.037 -0.335 0.000 0.627 380 A CB -0.584 18.270 19.000 -0.243 0.000 0.818 380 A HN 0.502 nan 8.150 nan 0.000 0.445 381 L N -0.988 120.177 121.223 -0.096 0.000 2.017 381 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 381 L C 2.816 179.714 176.870 0.046 0.000 1.073 381 L CA 1.832 56.700 54.840 0.047 0.000 0.745 381 L CB -0.468 41.509 42.059 -0.137 0.000 0.894 381 L HN 0.501 nan 8.230 nan 0.000 0.432 382 R N 0.092 120.590 120.500 -0.004 0.000 2.105 382 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 382 R C 1.728 178.026 176.300 -0.003 0.000 1.135 382 R CA 2.054 58.172 56.100 0.030 0.000 0.967 382 R CB -0.193 30.123 30.300 0.027 0.000 0.861 382 R HN 0.370 nan 8.270 nan 0.000 0.442 383 D N -0.238 120.094 120.400 -0.115 0.000 2.120 383 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 383 D C 1.830 178.064 176.300 -0.111 0.000 0.972 383 D CA 1.158 55.061 54.000 -0.162 0.000 0.837 383 D CB -0.425 40.194 40.800 -0.301 0.000 0.989 383 D HN 0.244 nan 8.370 nan 0.000 0.469 384 F N 0.886 120.837 119.950 0.001 0.000 2.154 384 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 384 F C 2.400 178.205 175.800 0.009 0.000 1.087 384 F CA 0.490 58.486 58.000 -0.006 0.000 1.274 384 F CB -0.229 38.755 39.000 -0.026 0.000 1.009 384 F HN -0.068 nan 8.300 nan 0.000 0.485 385 L N -0.547 120.799 121.223 0.205 0.000 2.109 385 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 385 L C 2.294 179.232 176.870 0.113 0.000 1.086 385 L CA 0.796 55.730 54.840 0.157 0.000 0.760 385 L CB -0.603 41.570 42.059 0.190 0.000 0.910 385 L HN 0.173 nan 8.230 nan 0.000 0.437 386 L N -0.334 120.943 121.223 0.089 0.000 2.083 386 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 386 L C 2.399 179.304 176.870 0.059 0.000 1.083 386 L CA 1.325 56.204 54.840 0.065 0.000 0.752 386 L CB -0.410 41.676 42.059 0.044 0.000 0.899 386 L HN 0.283 nan 8.230 nan 0.000 0.433 387 E N -0.177 120.062 120.200 0.065 0.000 2.268 387 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 387 E C 2.188 178.825 176.600 0.062 0.000 0.995 387 E CA 0.818 57.256 56.400 0.064 0.000 0.836 387 E CB -0.045 29.705 29.700 0.083 0.000 0.763 387 E HN 0.496 nan 8.360 nan 0.000 0.491 388 A N 0.198 123.059 122.820 0.068 0.000 1.930 388 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 388 A C 0.688 178.298 177.584 0.044 0.000 1.176 388 A CA 0.844 52.909 52.037 0.046 0.000 0.632 388 A CB 0.168 19.189 19.000 0.035 0.000 0.819 388 A HN 0.190 nan 8.150 nan 0.000 0.445 389 Q N 0.000 119.832 119.800 0.054 0.000 2.315 389 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 389 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 389 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 389 Q HN 0.000 nan 8.270 nan 0.000 0.481