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 1u46_1_A DATA FIRST_RESID 117 DATA SEQUENCE LTCLIGEKDL RLLEKLGXXX XGVVRRGEWD APSGKTVSVA VKCXXXXXXX DATA SEQUENCE XPEAMDDFIR EVNAMHSLDH RNLIRLYGVV LTPPMKMVTE LAPLGSLLDR DATA SEQUENCE LRKHQGHFLL GTLSRYAVQV AEGMGYLESK RFIHRDLAAR NLLLATRDLV DATA SEQUENCE KIGDFGLMRA LPQXDDHYVM 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 0.000 176.961 176.870 0.152 0.000 1.165 117 L CA 0.000 54.906 54.840 0.110 0.000 0.813 117 L CB 0.000 42.126 42.059 0.111 0.000 0.961 118 T N 1.844 116.515 114.554 0.195 0.000 2.809 118 T HA 0.538 4.889 4.350 0.001 0.000 0.284 118 T C -0.685 174.080 174.700 0.108 0.000 0.992 118 T CA -0.280 61.921 62.100 0.169 0.000 0.957 118 T CB 0.758 69.777 68.868 0.252 0.000 0.942 118 T HN 0.566 nan 8.240 nan 0.000 0.439 119 C N 3.181 122.528 119.300 0.079 0.000 2.364 119 C HA 0.577 5.037 4.460 0.001 0.000 0.356 119 C C 0.228 175.231 174.990 0.023 0.000 1.201 119 C CA -0.991 58.075 59.018 0.079 0.000 2.227 119 C CB 0.122 27.954 27.740 0.154 0.000 2.387 119 C HN 0.678 nan 8.230 nan 0.000 0.546 120 L N 2.859 124.105 121.223 0.040 0.000 2.313 120 L HA 0.439 4.780 4.340 0.001 0.000 0.282 120 L C 0.087 176.986 176.870 0.049 0.000 1.092 120 L CA 0.682 55.539 54.840 0.028 0.000 0.831 120 L CB 0.000 42.078 42.059 0.032 0.000 1.159 120 L HN 0.464 nan 8.230 nan 0.000 0.442 121 I N 2.362 122.940 120.570 0.013 0.000 2.493 121 I HA 0.499 4.670 4.170 0.001 0.000 0.298 121 I C 0.736 176.883 176.117 0.049 0.000 0.998 121 I CA -0.540 60.786 61.300 0.043 0.000 1.137 121 I CB 1.857 39.791 38.000 -0.110 0.000 1.310 121 I HN 0.647 nan 8.210 nan 0.000 0.445 122 G N 3.016 111.869 108.800 0.089 0.000 2.425 122 G HA2 0.200 4.160 3.960 0.001 0.000 0.302 122 G HA3 0.200 4.160 3.960 0.001 0.000 0.302 122 G C 0.853 175.793 174.900 0.066 0.000 1.159 122 G CA -0.349 44.791 45.100 0.065 0.000 0.865 122 G HN 0.832 nan 8.290 nan 0.000 0.515 123 E N 1.100 121.326 120.200 0.043 0.000 2.171 123 E HA -0.232 4.119 4.350 0.001 0.000 0.197 123 E C 1.457 178.091 176.600 0.057 0.000 0.997 123 E CA 1.190 57.614 56.400 0.041 0.000 0.810 123 E CB -0.113 29.601 29.700 0.024 0.000 0.738 123 E HN 0.579 nan 8.360 nan 0.000 0.467 124 K N 0.316 120.751 120.400 0.058 0.000 2.365 124 K HA -0.042 4.279 4.320 0.001 0.000 0.199 124 K C 0.829 177.476 176.600 0.078 0.000 1.045 124 K CA 1.056 57.377 56.287 0.057 0.000 0.962 124 K CB 0.211 32.738 32.500 0.044 0.000 0.759 124 K HN 0.142 nan 8.250 nan 0.000 0.469 125 D N 0.344 120.816 120.400 0.120 0.000 2.342 125 D HA 0.044 4.685 4.640 0.001 0.000 0.221 125 D C -0.689 175.766 176.300 0.258 0.000 1.101 125 D CA 0.181 54.287 54.000 0.176 0.000 0.837 125 D CB 0.428 41.368 40.800 0.234 0.000 0.938 125 D HN -0.029 nan 8.370 nan 0.000 0.508 126 L N 0.925 122.252 121.223 0.173 0.000 2.372 126 L HA 0.331 4.672 4.340 0.001 0.000 0.274 126 L C -0.558 176.372 176.870 0.100 0.000 0.988 126 L CA -0.494 54.439 54.840 0.155 0.000 0.833 126 L CB 1.578 43.696 42.059 0.099 0.000 1.236 126 L HN -0.309 nan 8.230 nan 0.000 0.410 127 R N 4.910 125.469 120.500 0.099 0.000 2.239 127 R HA 0.553 4.894 4.340 0.001 0.000 0.332 127 R C -0.971 175.366 176.300 0.062 0.000 0.988 127 R CA -0.843 55.297 56.100 0.067 0.000 0.859 127 R CB 0.946 31.281 30.300 0.059 0.000 1.148 127 R HN 0.418 nan 8.270 nan 0.000 0.482 128 L N 3.698 124.950 121.223 0.048 0.000 2.436 128 L HA 0.373 4.713 4.340 0.001 0.000 0.265 128 L C 0.475 177.366 176.870 0.035 0.000 1.168 128 L CA 0.304 55.169 54.840 0.040 0.000 0.815 128 L CB 0.292 42.369 42.059 0.030 0.000 1.109 128 L HN 0.473 nan 8.230 nan 0.000 0.462 129 L N -0.699 120.543 121.223 0.032 0.000 3.096 129 L HA 0.408 4.749 4.340 0.001 0.000 0.232 129 L C -0.125 176.758 176.870 0.022 0.000 1.743 129 L CA -0.996 53.861 54.840 0.027 0.000 1.753 129 L CB 0.293 42.371 42.059 0.031 0.000 1.881 129 L HN 0.646 nan 8.230 nan 0.000 0.538 130 E N 1.558 121.770 120.200 0.020 0.000 2.437 130 E HA 0.070 4.421 4.350 0.001 0.000 0.263 130 E C -1.072 175.536 176.600 0.014 0.000 1.030 130 E CA -0.166 56.244 56.400 0.015 0.000 0.934 130 E CB 0.436 30.145 29.700 0.015 0.000 0.943 130 E HN 0.243 nan 8.360 nan 0.000 0.444 131 K N 2.379 122.785 120.400 0.010 0.000 2.258 131 K HA 0.180 4.501 4.320 0.001 0.000 0.264 131 K C 0.417 177.020 176.600 0.005 0.000 1.007 131 K CA -0.199 56.092 56.287 0.007 0.000 0.941 131 K CB 0.825 33.328 32.500 0.004 0.000 0.966 131 K HN 0.548 nan 8.250 nan 0.000 0.480 132 L N -0.188 121.037 121.223 0.002 0.000 2.658 132 L HA 0.235 4.575 4.340 0.001 0.000 0.201 132 L C 0.943 177.808 176.870 -0.007 0.000 1.050 132 L CA 0.068 54.908 54.840 -0.001 0.000 0.893 132 L CB 0.743 42.802 42.059 0.000 0.000 1.503 132 L HN 0.805 nan 8.230 nan 0.000 0.485 139 V N -0.415 119.499 119.914 -0.001 0.000 3.566 139 V HA 0.495 4.615 4.120 0.001 0.000 0.301 139 V C 0.348 176.443 176.094 0.002 0.000 1.105 139 V CA -0.222 62.078 62.300 -0.001 0.000 1.142 139 V CB 1.203 33.025 31.823 -0.001 0.000 1.107 139 V HN 0.651 nan 8.190 nan 0.000 0.481 140 V N 2.241 122.155 119.914 -0.001 0.000 2.686 140 V HA 0.569 4.690 4.120 0.001 0.000 0.306 140 V C -0.325 175.771 176.094 0.003 0.000 1.065 140 V CA -0.688 61.612 62.300 -0.000 0.000 0.894 140 V CB 2.009 33.826 31.823 -0.009 0.000 1.004 140 V HN 0.887 nan 8.190 nan 0.000 0.424 141 R N 2.310 122.815 120.500 0.009 0.000 2.686 141 R HA 0.555 4.895 4.340 0.001 0.000 0.283 141 R C -0.486 175.828 176.300 0.023 0.000 0.978 141 R CA -0.971 55.138 56.100 0.015 0.000 0.897 141 R CB 2.618 32.928 30.300 0.017 0.000 1.192 141 R HN 0.666 nan 8.270 nan 0.000 0.457 142 R N 1.003 121.519 120.500 0.026 0.000 2.484 142 R HA 0.184 4.524 4.340 0.001 0.000 0.293 142 R C -0.327 176.002 176.300 0.049 0.000 1.023 142 R CA 0.457 56.580 56.100 0.038 0.000 1.037 142 R CB 0.395 30.715 30.300 0.035 0.000 0.951 142 R HN 0.816 nan 8.270 nan 0.000 0.418 143 G N 2.706 111.546 108.800 0.068 0.000 2.714 143 G HA2 0.404 4.365 3.960 0.001 0.000 0.292 143 G HA3 0.404 4.365 3.960 0.001 0.000 0.292 143 G C -1.349 173.617 174.900 0.110 0.000 1.308 143 G CA -0.604 44.546 45.100 0.083 0.000 0.964 143 G HN 0.599 nan 8.290 nan 0.000 0.484 144 E N -1.044 119.230 120.200 0.124 0.000 2.288 144 E HA 0.391 4.741 4.350 0.001 0.000 0.268 144 E C -1.873 174.866 176.600 0.233 0.000 0.885 144 E CA -0.655 55.835 56.400 0.150 0.000 0.767 144 E CB 2.935 32.690 29.700 0.092 0.000 1.220 144 E HN 0.424 nan 8.360 nan 0.000 0.427 145 W N 4.037 125.349 121.300 0.021 0.000 2.499 145 W HA 0.303 4.964 4.660 0.001 0.000 0.320 145 W C -1.307 175.206 176.519 -0.010 0.000 1.010 145 W CA -1.040 56.313 57.345 0.013 0.000 1.267 145 W CB 0.894 30.368 29.460 0.023 0.000 1.316 145 W HN 0.345 nan 8.180 nan 0.000 0.431 146 D N 5.366 125.706 120.400 -0.101 0.000 2.367 146 D HA 0.290 4.930 4.640 0.001 0.000 0.255 146 D C 0.360 176.237 176.300 -0.706 0.000 1.300 146 D CA 0.475 54.292 54.000 -0.306 0.000 0.959 146 D CB 0.677 41.409 40.800 -0.114 0.000 1.064 146 D HN 0.433 nan 8.370 nan 0.000 0.509 147 A N 4.387 126.527 122.820 -1.132 0.000 2.322 147 A HA 0.378 4.699 4.320 0.001 0.000 0.269 147 A C -1.119 176.103 177.584 -0.603 0.000 1.094 147 A CA -1.134 50.012 52.037 -1.484 0.000 0.807 147 A CB 0.539 18.474 19.000 -1.774 0.000 1.047 147 A HN 0.229 nan 8.150 nan 0.000 0.487 148 P HA -0.200 nan 4.420 nan 0.000 0.218 148 P C 1.348 178.556 177.300 -0.153 0.000 1.146 148 P CA 1.944 64.953 63.100 -0.151 0.000 0.820 148 P CB -0.183 31.494 31.700 -0.039 0.000 0.778 149 S N -1.482 114.095 115.700 -0.204 0.000 2.584 149 S HA 0.073 4.544 4.470 0.001 0.000 0.240 149 S C 1.808 176.319 174.600 -0.148 0.000 0.975 149 S CA 0.876 58.981 58.200 -0.158 0.000 0.949 149 S CB -1.554 61.542 63.200 -0.172 0.000 0.761 149 S HN 0.348 nan 8.310 nan 0.000 0.536 150 G N 0.680 109.375 108.800 -0.175 0.000 2.184 150 G HA2 -0.293 3.668 3.960 0.001 0.000 0.264 150 G HA3 -0.293 3.668 3.960 0.001 0.000 0.264 150 G C 0.060 174.864 174.900 -0.160 0.000 0.975 150 G CA 0.533 45.546 45.100 -0.145 0.000 0.642 150 G HN 0.624 nan 8.290 nan 0.000 0.536 151 K N 0.375 120.654 120.400 -0.202 0.000 2.098 151 K HA 0.570 4.891 4.320 0.001 0.000 0.257 151 K C -0.191 176.268 176.600 -0.234 0.000 0.999 151 K CA -0.104 56.072 56.287 -0.185 0.000 0.924 151 K CB 0.922 33.319 32.500 -0.171 0.000 1.028 151 K HN 0.066 nan 8.250 nan 0.000 0.466 152 T N 1.278 115.736 114.554 -0.161 0.000 2.797 152 T HA 0.358 4.709 4.350 0.001 0.000 0.279 152 T C -0.809 173.836 174.700 -0.092 0.000 0.991 152 T CA -0.654 61.364 62.100 -0.136 0.000 0.979 152 T CB 1.110 69.935 68.868 -0.072 0.000 0.943 152 T HN 0.147 nan 8.240 nan 0.000 0.444 153 V N 2.905 122.781 119.914 -0.063 0.000 2.540 153 V HA 0.396 4.517 4.120 0.001 0.000 0.302 153 V C 0.219 176.392 176.094 0.131 0.000 1.035 153 V CA -0.898 61.410 62.300 0.012 0.000 0.873 153 V CB 2.154 33.963 31.823 -0.023 0.000 0.992 153 V HN 0.924 nan 8.190 nan 0.000 0.428 154 S N 3.635 119.412 115.700 0.128 0.000 2.510 154 S HA 0.488 4.959 4.470 0.001 0.000 0.279 154 S C -0.091 174.645 174.600 0.227 0.000 1.284 154 S CA -0.358 57.931 58.200 0.148 0.000 1.059 154 S CB 0.856 64.120 63.200 0.106 0.000 0.901 154 S HN 0.840 nan 8.310 nan 0.000 0.491 155 V N 0.560 120.604 119.914 0.217 0.000 3.102 155 V HA 1.022 5.142 4.120 0.001 0.000 0.312 155 V C -0.278 175.887 176.094 0.118 0.000 1.135 155 V CA -1.353 61.084 62.300 0.229 0.000 1.022 155 V CB 1.557 33.542 31.823 0.270 0.000 1.056 155 V HN 0.831 nan 8.190 nan 0.000 0.436 156 A N 1.819 124.680 122.820 0.067 0.000 2.325 156 A HA 0.904 5.225 4.320 0.001 0.000 0.333 156 A C -0.650 176.942 177.584 0.014 0.000 1.155 156 A CA -0.701 51.353 52.037 0.028 0.000 0.814 156 A CB 1.585 20.585 19.000 -0.001 0.000 1.206 156 A HN 1.509 nan 8.150 nan 0.000 0.482 157 V N 2.154 122.076 119.914 0.014 0.000 2.483 157 V HA 0.352 4.473 4.120 0.001 0.000 0.297 157 V C 0.009 176.110 176.094 0.011 0.000 1.027 157 V CA -0.710 61.594 62.300 0.008 0.000 0.855 157 V CB 1.592 33.425 31.823 0.016 0.000 0.995 157 V HN 0.916 nan 8.190 nan 0.000 0.424 158 K N 4.340 124.750 120.400 0.017 0.000 2.206 158 K HA 0.406 4.727 4.320 0.001 0.000 0.268 158 K C -0.223 176.412 176.600 0.058 0.000 1.111 158 K CA -0.344 55.962 56.287 0.032 0.000 0.955 158 K CB 0.034 32.554 32.500 0.033 0.000 1.406 158 K HN 0.867 nan 8.250 nan 0.000 0.427 169 E N 1.051 121.257 120.200 0.011 0.000 2.208 169 E HA 0.120 4.471 4.350 0.001 0.000 0.193 169 E C 1.841 178.455 176.600 0.023 0.000 0.988 169 E CA 1.014 57.424 56.400 0.017 0.000 0.828 169 E CB -0.108 29.600 29.700 0.014 0.000 0.763 169 E HN 0.414 nan 8.360 nan 0.000 0.478 170 A N 1.203 124.034 122.820 0.018 0.000 1.930 170 A HA -0.190 4.131 4.320 0.001 0.000 0.217 170 A C 2.120 179.737 177.584 0.055 0.000 1.175 170 A CA 1.292 53.345 52.037 0.027 0.000 0.627 170 A CB -0.338 18.666 19.000 0.007 0.000 0.815 170 A HN 0.173 nan 8.150 nan 0.000 0.443 171 M N 0.264 119.887 119.600 0.038 0.000 2.086 171 M HA -0.127 4.353 4.480 0.001 0.000 0.261 171 M C 1.304 177.665 176.300 0.101 0.000 1.067 171 M CA 1.997 57.333 55.300 0.060 0.000 1.116 171 M CB -0.525 32.087 32.600 0.020 0.000 1.348 171 M HN 0.391 nan 8.290 nan 0.000 0.407 172 D N 0.293 120.731 120.400 0.064 0.000 2.149 172 D HA -0.185 4.456 4.640 0.001 0.000 0.198 172 D C 1.493 177.829 176.300 0.060 0.000 0.990 172 D CA 1.596 55.630 54.000 0.056 0.000 0.839 172 D CB -0.345 40.478 40.800 0.039 0.000 0.948 172 D HN 0.461 nan 8.370 nan 0.000 0.460 173 D N -0.228 120.211 120.400 0.064 0.000 2.162 173 D HA -0.090 4.551 4.640 0.001 0.000 0.203 173 D C 1.826 178.160 176.300 0.058 0.000 0.967 173 D CA 0.157 54.182 54.000 0.043 0.000 0.840 173 D CB -0.521 40.297 40.800 0.029 0.000 0.972 173 D HN 0.186 nan 8.370 nan 0.000 0.482 174 F N 1.444 121.378 119.950 -0.026 0.000 2.126 174 F HA -0.171 4.357 4.527 0.001 0.000 0.299 174 F C 2.074 177.858 175.800 -0.027 0.000 1.096 174 F CA 1.301 59.285 58.000 -0.028 0.000 1.255 174 F CB -0.152 38.832 39.000 -0.027 0.000 0.997 174 F HN -0.140 nan 8.300 nan 0.000 0.479 175 I N -0.069 120.554 120.570 0.089 0.000 2.286 175 I HA -0.232 3.939 4.170 0.001 0.000 0.245 175 I C 2.502 178.575 176.117 -0.073 0.000 1.104 175 I CA 1.090 62.388 61.300 -0.003 0.000 1.397 175 I CB -0.472 37.575 38.000 0.079 0.000 1.072 175 I HN 0.005 nan 8.210 nan 0.000 0.417 176 R N 0.510 120.987 120.500 -0.037 0.000 2.103 176 R HA -0.256 4.085 4.340 0.001 0.000 0.242 176 R C 2.248 178.499 176.300 -0.082 0.000 1.142 176 R CA 1.977 58.054 56.100 -0.038 0.000 0.960 176 R CB -0.366 29.920 30.300 -0.023 0.000 0.858 176 R HN 0.420 nan 8.270 nan 0.000 0.439 177 E N 0.271 120.391 120.200 -0.133 0.000 2.047 177 E HA -0.161 4.189 4.350 0.001 0.000 0.191 177 E C 1.913 178.385 176.600 -0.212 0.000 0.987 177 E CA 1.281 57.583 56.400 -0.163 0.000 0.799 177 E CB 0.133 29.726 29.700 -0.179 0.000 0.752 177 E HN 0.090 nan 8.360 nan 0.000 0.449 178 V N 1.614 121.339 119.914 -0.316 0.000 2.287 178 V HA -0.335 3.786 4.120 0.001 0.000 0.248 178 V C 1.918 177.925 176.094 -0.145 0.000 1.053 178 V CA 2.395 64.523 62.300 -0.286 0.000 1.027 178 V CB -0.778 30.826 31.823 -0.366 0.000 0.646 178 V HN 0.369 nan 8.190 nan 0.000 0.447 179 N N -0.015 118.620 118.700 -0.108 0.000 2.120 179 N HA -0.141 4.600 4.740 0.001 0.000 0.188 179 N C 1.840 177.367 175.510 0.028 0.000 1.024 179 N CA 1.202 54.241 53.050 -0.019 0.000 0.852 179 N CB -0.279 38.204 38.487 -0.007 0.000 1.003 179 N HN 0.504 nan 8.380 nan 0.000 0.424 180 A N 0.806 123.601 122.820 -0.041 0.000 1.970 180 A HA 0.001 4.321 4.320 0.001 0.000 0.216 180 A C 2.063 179.421 177.584 -0.377 0.000 1.170 180 A CA 0.861 52.828 52.037 -0.116 0.000 0.645 180 A CB -0.266 18.661 19.000 -0.122 0.000 0.816 180 A HN 0.183 nan 8.150 nan 0.000 0.447 181 M N -1.548 117.860 119.600 -0.319 0.000 2.319 181 M HA -0.084 4.396 4.480 0.001 0.000 0.265 181 M C 2.057 178.221 176.300 -0.228 0.000 1.068 181 M CA 1.539 56.598 55.300 -0.402 0.000 1.118 181 M CB -0.369 32.034 32.600 -0.328 0.000 1.395 181 M HN 0.737 nan 8.290 nan 0.000 0.435 182 H N 0.817 119.780 119.070 -0.180 0.000 2.270 182 H HA -0.127 4.430 4.556 0.001 0.000 0.299 182 H C 1.971 177.268 175.328 -0.051 0.000 1.077 182 H CA 2.506 58.497 56.048 -0.095 0.000 1.294 182 H CB -0.309 29.418 29.762 -0.058 0.000 1.371 182 H HN 0.293 nan 8.280 nan 0.000 0.491 183 S N 0.733 116.325 115.700 -0.179 0.000 2.406 183 S HA -0.220 4.251 4.470 0.001 0.000 0.242 183 S C 0.831 175.376 174.600 -0.092 0.000 1.079 183 S CA 1.214 59.344 58.200 -0.116 0.000 1.133 183 S CB -0.776 62.488 63.200 0.107 0.000 1.005 183 S HN 0.201 nan 8.310 nan 0.000 0.443 184 L N 2.555 123.707 121.223 -0.118 0.000 2.426 184 L HA 0.539 4.879 4.340 0.001 0.000 0.271 184 L C -0.173 176.673 176.870 -0.041 0.000 1.169 184 L CA 0.367 55.201 54.840 -0.010 0.000 0.836 184 L CB 0.417 42.339 42.059 -0.229 0.000 1.112 184 L HN 0.274 nan 8.230 nan 0.000 0.465 185 D N 1.852 122.241 120.400 -0.018 0.000 2.351 185 D HA 0.220 4.861 4.640 0.001 0.000 0.235 185 D C -1.300 174.777 176.300 -0.372 0.000 1.331 185 D CA -0.251 53.659 54.000 -0.151 0.000 0.959 185 D CB 0.235 40.999 40.800 -0.061 0.000 1.432 185 D HN 0.459 nan 8.370 nan 0.000 0.544 186 H N 2.390 121.144 119.070 -0.526 0.000 2.930 186 H HA 0.316 4.873 4.556 0.001 0.000 0.371 186 H C 0.736 175.899 175.328 -0.275 0.000 1.169 186 H CA -0.568 55.138 56.048 -0.570 0.000 1.157 186 H CB 1.956 31.140 29.762 -0.962 0.000 1.789 186 H HN 0.385 nan 8.280 nan 0.000 0.547 187 R N 2.376 122.654 120.500 -0.371 0.000 2.189 187 R HA -0.040 4.300 4.340 0.001 0.000 0.223 187 R C -0.470 175.888 176.300 0.096 0.000 1.092 187 R CA 1.674 57.708 56.100 -0.110 0.000 0.989 187 R CB -0.152 30.050 30.300 -0.162 0.000 0.876 187 R HN 0.383 nan 8.270 nan 0.000 0.457 188 N N 0.359 119.275 118.700 0.359 0.000 2.279 188 N HA 0.263 5.004 4.740 0.001 0.000 0.226 188 N C -1.123 174.443 175.510 0.093 0.000 1.126 188 N CA -0.167 52.986 53.050 0.171 0.000 0.846 188 N CB 0.711 39.283 38.487 0.142 0.000 1.050 188 N HN 0.076 nan 8.380 nan 0.000 0.502 189 L N 0.747 122.029 121.223 0.098 0.000 2.386 189 L HA 0.498 4.838 4.340 0.001 0.000 0.271 189 L C -0.358 176.568 176.870 0.093 0.000 0.993 189 L CA -1.028 53.895 54.840 0.138 0.000 0.819 189 L CB 2.057 44.153 42.059 0.063 0.000 1.294 189 L HN -0.023 nan 8.230 nan 0.000 0.414 190 I N 2.781 123.453 120.570 0.170 0.000 2.618 190 I HA 0.084 4.255 4.170 0.001 0.000 0.284 190 I C 0.602 176.701 176.117 -0.030 0.000 1.146 190 I CA 0.261 61.596 61.300 0.058 0.000 1.425 190 I CB 0.547 38.589 38.000 0.070 0.000 1.383 190 I HN 0.588 nan 8.210 nan 0.000 0.562 191 R N 5.777 126.177 120.500 -0.168 0.000 2.297 191 R HA 0.403 4.744 4.340 0.001 0.000 0.308 191 R C -0.276 175.816 176.300 -0.347 0.000 1.029 191 R CA -0.834 55.129 56.100 -0.229 0.000 0.929 191 R CB 1.351 31.548 30.300 -0.171 0.000 1.046 191 R HN 0.505 nan 8.270 nan 0.000 0.461 192 L N 4.436 125.521 121.223 -0.231 0.000 2.369 192 L HA 0.046 4.387 4.340 0.001 0.000 0.279 192 L C 0.186 177.002 176.870 -0.089 0.000 1.108 192 L CA 0.334 55.057 54.840 -0.193 0.000 0.852 192 L CB 0.374 42.356 42.059 -0.128 0.000 1.169 192 L HN 0.819 nan 8.230 nan 0.000 0.452 193 Y N 3.916 124.145 120.300 -0.119 0.000 2.301 193 Y HA 0.174 4.724 4.550 0.001 0.000 0.295 193 Y C 1.456 177.192 175.900 -0.273 0.000 1.119 193 Y CA 0.062 58.060 58.100 -0.169 0.000 1.162 193 Y CB 0.782 39.072 38.460 -0.283 0.000 1.046 193 Y HN 0.713 nan 8.280 nan 0.000 0.538 194 G N -0.709 107.997 108.800 -0.156 0.000 2.341 194 G HA2 0.428 4.388 3.960 0.001 0.000 0.299 194 G HA3 0.428 4.388 3.960 0.001 0.000 0.299 194 G C -2.221 172.591 174.900 -0.147 0.000 1.274 194 G CA -0.640 44.362 45.100 -0.164 0.000 0.853 194 G HN -0.235 nan 8.290 nan 0.000 0.493 195 V N -0.203 119.656 119.914 -0.093 0.000 2.760 195 V HA 0.572 4.693 4.120 0.001 0.000 0.309 195 V C -0.376 175.718 176.094 0.000 0.000 1.077 195 V CA -0.707 61.587 62.300 -0.010 0.000 0.910 195 V CB 1.876 33.720 31.823 0.036 0.000 1.008 195 V HN 0.705 nan 8.190 nan 0.000 0.424 196 V N 5.892 125.822 119.914 0.026 0.000 2.348 196 V HA 0.298 4.418 4.120 0.001 0.000 0.270 196 V C 0.797 176.906 176.094 0.024 0.000 1.037 196 V CA -0.062 62.245 62.300 0.013 0.000 0.872 196 V CB 1.293 33.115 31.823 -0.002 0.000 1.002 196 V HN 0.745 nan 8.190 nan 0.000 0.464 197 L N 3.783 125.017 121.223 0.018 0.000 2.592 197 L HA 0.105 4.446 4.340 0.001 0.000 0.227 197 L C 1.195 178.048 176.870 -0.029 0.000 1.127 197 L CA 0.249 55.090 54.840 0.002 0.000 0.884 197 L CB 0.199 42.271 42.059 0.021 0.000 1.065 197 L HN 0.806 nan 8.230 nan 0.000 0.457 198 T N -1.527 113.012 114.554 -0.026 0.000 2.729 198 T HA 0.348 4.699 4.350 0.001 0.000 0.296 198 T C -2.415 172.254 174.700 -0.051 0.000 0.928 198 T CA -1.857 60.225 62.100 -0.030 0.000 1.045 198 T CB 0.737 69.597 68.868 -0.014 0.000 0.902 198 T HN -0.149 nan 8.240 nan 0.000 0.500 199 P HA 0.175 nan 4.420 nan 0.000 0.265 199 P C -2.012 175.252 177.300 -0.060 0.000 1.187 199 P CA -0.855 62.196 63.100 -0.081 0.000 0.766 199 P CB -0.296 31.359 31.700 -0.076 0.000 0.820 200 P HA 0.213 nan 4.420 nan 0.000 0.280 200 P C -0.298 176.926 177.300 -0.127 0.000 1.244 200 P CA -0.115 62.923 63.100 -0.102 0.000 0.784 200 P CB 0.638 32.290 31.700 -0.081 0.000 0.913 201 M N 2.157 121.621 119.600 -0.225 0.000 2.232 201 M HA 0.195 4.676 4.480 0.001 0.000 0.321 201 M C 0.547 176.753 176.300 -0.156 0.000 1.101 201 M CA 0.741 55.876 55.300 -0.276 0.000 1.181 201 M CB 0.113 32.326 32.600 -0.645 0.000 1.432 201 M HN 0.259 nan 8.290 nan 0.000 0.457 202 K N 1.896 122.309 120.400 0.021 0.000 2.525 202 K HA 0.538 4.858 4.320 0.001 0.000 0.254 202 K C -1.489 175.231 176.600 0.201 0.000 0.934 202 K CA -0.460 55.893 56.287 0.110 0.000 0.802 202 K CB 2.465 34.983 32.500 0.031 0.000 1.295 202 K HN 0.624 nan 8.250 nan 0.000 0.433 203 M N 2.800 122.503 119.600 0.171 0.000 2.129 203 M HA 0.278 4.759 4.480 0.001 0.000 0.348 203 M C -0.607 175.672 176.300 -0.035 0.000 1.116 203 M CA -1.024 54.295 55.300 0.033 0.000 1.022 203 M CB 1.592 34.164 32.600 -0.045 0.000 1.599 203 M HN 0.219 nan 8.290 nan 0.000 0.449 204 V N 3.218 123.073 119.914 -0.099 0.000 2.348 204 V HA 0.384 4.505 4.120 0.001 0.000 0.270 204 V C 0.449 176.453 176.094 -0.150 0.000 1.037 204 V CA -0.452 61.769 62.300 -0.131 0.000 0.872 204 V CB 0.800 32.459 31.823 -0.272 0.000 1.002 204 V HN 0.949 nan 8.190 nan 0.000 0.464 205 T N 0.853 115.313 114.554 -0.156 0.000 2.940 205 T HA 0.553 4.904 4.350 0.001 0.000 0.288 205 T C -0.174 174.275 174.700 -0.419 0.000 1.045 205 T CA -0.778 61.118 62.100 -0.340 0.000 1.018 205 T CB 1.739 70.483 68.868 -0.206 0.000 1.151 205 T HN 0.644 nan 8.240 nan 0.000 0.529 206 E N -0.068 119.663 120.200 -0.781 0.000 2.534 206 E HA 0.114 4.465 4.350 0.001 0.000 0.264 206 E C -0.958 175.588 176.600 -0.090 0.000 0.981 206 E CA -0.319 55.853 56.400 -0.381 0.000 0.948 206 E CB 0.296 29.814 29.700 -0.302 0.000 0.934 206 E HN 0.532 nan 8.360 nan 0.000 0.459 207 L N 3.540 124.789 121.223 0.042 0.000 2.295 207 L HA 0.476 4.816 4.340 0.001 0.000 0.285 207 L C -0.887 176.004 176.870 0.034 0.000 1.035 207 L CA -0.153 54.711 54.840 0.040 0.000 0.806 207 L CB 1.502 43.606 42.059 0.075 0.000 1.214 207 L HN 0.515 nan 8.230 nan 0.000 0.426 208 A N 6.532 129.360 122.820 0.013 0.000 2.366 208 A HA 0.556 4.877 4.320 0.001 0.000 0.322 208 A C -1.846 175.750 177.584 0.019 0.000 1.397 208 A CA -1.230 50.814 52.037 0.011 0.000 0.984 208 A CB -0.130 18.863 19.000 -0.011 0.000 1.149 208 A HN 0.761 nan 8.150 nan 0.000 0.540 209 P HA -0.168 nan 4.420 nan 0.000 0.217 209 P C 1.007 178.326 177.300 0.031 0.000 1.148 209 P CA 1.131 64.252 63.100 0.034 0.000 0.828 209 P CB 0.132 31.856 31.700 0.040 0.000 0.783 210 L N -2.946 118.297 121.223 0.033 0.000 2.591 210 L HA 0.224 4.565 4.340 0.001 0.000 0.228 210 L C 1.502 178.387 176.870 0.025 0.000 1.133 210 L CA 0.300 55.164 54.840 0.040 0.000 0.880 210 L CB -1.187 40.910 42.059 0.063 0.000 1.033 210 L HN 0.117 nan 8.230 nan 0.000 0.450 211 G N 0.484 109.288 108.800 0.007 0.000 2.539 211 G HA2 -0.330 3.630 3.960 0.001 0.000 0.256 211 G HA3 -0.330 3.630 3.960 0.001 0.000 0.256 211 G C 0.052 174.936 174.900 -0.027 0.000 1.233 211 G CA -0.010 45.084 45.100 -0.009 0.000 0.936 211 G HN 0.256 nan 8.290 nan 0.000 0.571 212 S N -0.039 115.642 115.700 -0.032 0.000 2.509 212 S HA 0.238 4.708 4.470 0.001 0.000 0.287 212 S C 1.633 176.201 174.600 -0.053 0.000 1.248 212 S CA 0.491 58.661 58.200 -0.050 0.000 1.089 212 S CB 0.642 63.817 63.200 -0.042 0.000 0.900 212 S HN 1.665 nan 8.310 nan 0.000 0.496 213 L N 6.714 127.879 121.223 -0.096 0.000 2.046 213 L HA 0.003 4.344 4.340 0.001 0.000 0.208 213 L C 1.980 178.774 176.870 -0.127 0.000 1.077 213 L CA 1.829 56.580 54.840 -0.148 0.000 0.747 213 L CB -1.033 40.880 42.059 -0.244 0.000 0.896 213 L HN 0.794 nan 8.230 nan 0.000 0.432 214 L N -0.259 120.910 121.223 -0.090 0.000 2.012 214 L HA -0.232 4.108 4.340 0.001 0.000 0.210 214 L C 2.101 178.951 176.870 -0.033 0.000 1.073 214 L CA 2.032 56.841 54.840 -0.051 0.000 0.748 214 L CB -1.072 40.977 42.059 -0.017 0.000 0.891 214 L HN 0.358 nan 8.230 nan 0.000 0.431 215 D N -0.768 119.612 120.400 -0.034 0.000 2.144 215 D HA -0.158 4.483 4.640 0.001 0.000 0.200 215 D C 2.325 178.589 176.300 -0.060 0.000 0.978 215 D CA 1.093 55.070 54.000 -0.038 0.000 0.833 215 D CB -0.054 40.722 40.800 -0.039 0.000 0.961 215 D HN 0.402 nan 8.370 nan 0.000 0.470 216 R N 0.081 120.567 120.500 -0.024 0.000 2.090 216 R HA 0.062 4.403 4.340 0.001 0.000 0.228 216 R C 2.582 179.001 176.300 0.198 0.000 1.110 216 R CA 0.315 56.439 56.100 0.040 0.000 0.973 216 R CB -0.189 30.274 30.300 0.271 0.000 0.869 216 R HN 0.173 nan 8.270 nan 0.000 0.440 217 L N 0.218 121.484 121.223 0.072 0.000 2.012 217 L HA -0.226 4.115 4.340 0.001 0.000 0.210 217 L C 2.558 179.507 176.870 0.132 0.000 1.073 217 L CA 1.599 56.488 54.840 0.081 0.000 0.748 217 L CB -0.385 41.623 42.059 -0.084 0.000 0.891 217 L HN 0.169 nan 8.230 nan 0.000 0.431 218 R N 0.102 120.632 120.500 0.051 0.000 2.081 218 R HA -0.158 4.183 4.340 0.001 0.000 0.235 218 R C 2.350 178.649 176.300 -0.000 0.000 1.131 218 R CA 1.435 57.557 56.100 0.037 0.000 0.960 218 R CB -0.164 30.146 30.300 0.017 0.000 0.856 218 R HN 0.347 nan 8.270 nan 0.000 0.436 219 K N -0.854 119.496 120.400 -0.083 0.000 2.062 219 K HA -0.096 4.225 4.320 0.001 0.000 0.205 219 K C 1.614 178.202 176.600 -0.021 0.000 1.051 219 K CA 1.373 57.570 56.287 -0.150 0.000 0.941 219 K CB -0.030 32.230 32.500 -0.400 0.000 0.719 219 K HN 0.451 nan 8.250 nan 0.000 0.440 220 H N -0.197 118.908 119.070 0.059 0.000 2.648 220 H HA 0.148 4.704 4.556 0.001 0.000 0.265 220 H C 0.542 175.874 175.328 0.007 0.000 0.961 220 H CA -0.454 55.597 56.048 0.005 0.000 1.185 220 H CB 0.569 30.283 29.762 -0.080 0.000 1.449 220 H HN 0.135 nan 8.280 nan 0.000 0.523 221 Q N -0.262 119.599 119.800 0.102 0.000 2.443 221 Q HA -0.318 4.023 4.340 0.001 0.000 0.445 221 Q C 2.079 177.778 176.000 -0.501 0.000 0.566 221 Q CA 1.459 57.038 55.803 -0.373 0.000 0.976 221 Q CB -1.450 27.013 28.738 -0.459 0.000 2.346 221 Q HN 0.615 nan 8.270 nan 0.000 1.001 222 G N -0.808 107.676 108.800 -0.526 0.000 2.501 222 G HA2 -0.302 3.658 3.960 0.001 0.000 0.220 222 G HA3 -0.302 3.658 3.960 0.001 0.000 0.220 222 G C 0.741 175.586 174.900 -0.091 0.000 1.114 222 G CA 1.413 46.355 45.100 -0.264 0.000 0.757 222 G HN 0.648 nan 8.290 nan 0.000 0.559 223 H N 0.239 119.210 119.070 -0.166 0.000 2.362 223 H HA -0.116 4.441 4.556 0.001 0.000 0.294 223 H C 0.218 175.404 175.328 -0.237 0.000 1.113 223 H CA 0.949 56.852 56.048 -0.241 0.000 1.253 223 H CB -0.381 29.152 29.762 -0.383 0.000 1.363 223 H HN 0.272 nan 8.280 nan 0.000 0.494 224 F N 1.618 121.559 119.950 -0.016 0.000 2.434 224 F HA 0.175 4.703 4.527 0.001 0.000 0.358 224 F C 0.067 175.836 175.800 -0.053 0.000 1.136 224 F CA -0.309 57.675 58.000 -0.027 0.000 1.157 224 F CB 0.083 39.152 39.000 0.116 0.000 1.167 224 F HN 0.043 nan 8.300 nan 0.000 0.539 225 L N 3.814 125.039 121.223 0.003 0.000 2.472 225 L HA 0.091 4.431 4.340 0.001 0.000 0.260 225 L C 1.618 178.502 176.870 0.023 0.000 1.209 225 L CA -0.516 54.324 54.840 -0.000 0.000 0.817 225 L CB 0.431 42.454 42.059 -0.060 0.000 1.106 225 L HN 0.650 nan 8.230 nan 0.000 0.479 226 L N 1.164 122.419 121.223 0.053 0.000 2.042 226 L HA -0.180 4.160 4.340 0.001 0.000 0.210 226 L C 2.447 179.360 176.870 0.071 0.000 1.076 226 L CA 1.702 56.602 54.840 0.100 0.000 0.749 226 L CB -0.811 41.334 42.059 0.144 0.000 0.893 226 L HN 0.979 nan 8.230 nan 0.000 0.432 227 G N -0.868 107.946 108.800 0.024 0.000 2.440 227 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 227 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 227 G C 1.568 176.425 174.900 -0.072 0.000 1.154 227 G CA 1.344 46.442 45.100 -0.002 0.000 0.767 227 G HN 0.307 nan 8.290 nan 0.000 0.552 228 T N 1.418 115.886 114.554 -0.142 0.000 2.708 228 T HA -0.041 4.309 4.350 0.001 0.000 0.266 228 T C 2.425 176.778 174.700 -0.577 0.000 1.037 228 T CA 0.961 62.851 62.100 -0.350 0.000 1.146 228 T CB -0.236 68.471 68.868 -0.269 0.000 0.865 228 T HN 0.148 nan 8.240 nan 0.000 0.435 229 L N 0.939 121.954 121.223 -0.348 0.000 2.042 229 L HA -0.141 4.200 4.340 0.001 0.000 0.210 229 L C 2.910 179.748 176.870 -0.053 0.000 1.076 229 L CA 1.364 56.003 54.840 -0.335 0.000 0.749 229 L CB -0.698 40.929 42.059 -0.720 0.000 0.893 229 L HN 0.318 nan 8.230 nan 0.000 0.432 230 S N -0.256 115.501 115.700 0.096 0.000 2.368 230 S HA -0.232 4.239 4.470 0.001 0.000 0.225 230 S C 2.275 176.954 174.600 0.132 0.000 1.030 230 S CA 1.159 59.482 58.200 0.206 0.000 0.999 230 S CB -0.221 63.081 63.200 0.170 0.000 0.844 230 S HN 0.284 nan 8.310 nan 0.000 0.459 231 R N -0.484 120.032 120.500 0.027 0.000 2.083 231 R HA -0.109 4.231 4.340 0.001 0.000 0.237 231 R C 2.003 178.405 176.300 0.171 0.000 1.137 231 R CA 1.850 57.977 56.100 0.045 0.000 0.951 231 R CB -0.890 29.376 30.300 -0.057 0.000 0.851 231 R HN 0.533 nan 8.270 nan 0.000 0.434 232 Y N 0.287 120.638 120.300 0.086 0.000 2.165 232 Y HA -0.128 4.423 4.550 0.001 0.000 0.286 232 Y C 2.492 178.465 175.900 0.122 0.000 1.155 232 Y CA 0.735 58.880 58.100 0.074 0.000 1.164 232 Y CB -1.185 37.280 38.460 0.008 0.000 0.978 232 Y HN 0.186 nan 8.280 nan 0.000 0.513 233 A N -0.393 122.621 122.820 0.322 0.000 1.933 233 A HA -0.112 4.209 4.320 0.001 0.000 0.218 233 A C 2.512 180.342 177.584 0.410 0.000 1.175 233 A CA 1.876 54.121 52.037 0.347 0.000 0.628 233 A CB -1.116 18.082 19.000 0.330 0.000 0.814 233 A HN 0.246 nan 8.150 nan 0.000 0.444 234 V N -0.239 119.852 119.914 0.296 0.000 2.427 234 V HA -0.284 3.837 4.120 0.001 0.000 0.248 234 V C 2.610 178.827 176.094 0.206 0.000 1.051 234 V CA 2.162 64.602 62.300 0.233 0.000 1.048 234 V CB -0.831 31.092 31.823 0.167 0.000 0.666 234 V HN 0.629 nan 8.190 nan 0.000 0.456 235 Q N -0.514 119.414 119.800 0.214 0.000 2.079 235 Q HA -0.151 4.189 4.340 0.001 0.000 0.200 235 Q C 2.353 178.442 176.000 0.149 0.000 0.974 235 Q CA 1.731 57.643 55.803 0.181 0.000 0.840 235 Q CB -0.245 28.609 28.738 0.193 0.000 0.898 235 Q HN 0.553 nan 8.270 nan 0.000 0.430 236 V N 0.993 121.030 119.914 0.204 0.000 2.332 236 V HA -0.306 3.815 4.120 0.001 0.000 0.248 236 V C 2.278 178.443 176.094 0.118 0.000 1.055 236 V CA 1.864 64.284 62.300 0.199 0.000 1.038 236 V CB -1.065 30.968 31.823 0.350 0.000 0.651 236 V HN 0.405 nan 8.190 nan 0.000 0.450 237 A N -0.550 122.375 122.820 0.175 0.000 1.940 237 A HA -0.259 4.062 4.320 0.001 0.000 0.219 237 A C 2.204 179.757 177.584 -0.051 0.000 1.176 237 A CA 2.018 54.034 52.037 -0.035 0.000 0.631 237 A CB -0.432 18.576 19.000 0.014 0.000 0.814 237 A HN 0.641 nan 8.150 nan 0.000 0.446 238 E N -0.822 119.379 120.200 0.002 0.000 2.046 238 E HA -0.039 4.311 4.350 0.001 0.000 0.190 238 E C 2.231 178.689 176.600 -0.237 0.000 0.982 238 E CA 0.579 56.972 56.400 -0.012 0.000 0.800 238 E CB -0.388 29.381 29.700 0.115 0.000 0.756 238 E HN 0.585 nan 8.360 nan 0.000 0.449 239 G N 1.595 110.226 108.800 -0.282 0.000 2.553 239 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 239 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 239 G C 1.486 176.194 174.900 -0.320 0.000 1.195 239 G CA 1.051 45.910 45.100 -0.402 0.000 0.779 239 G HN 0.097 nan 8.290 nan 0.000 0.577 240 M N 1.132 120.483 119.600 -0.415 0.000 2.374 240 M HA 0.047 4.528 4.480 0.001 0.000 0.264 240 M C 2.765 178.744 176.300 -0.536 0.000 1.067 240 M CA 1.054 55.934 55.300 -0.700 0.000 1.103 240 M CB -1.380 30.178 32.600 -1.737 0.000 1.402 240 M HN 0.296 nan 8.290 nan 0.000 0.444 241 G N -1.234 107.400 108.800 -0.277 0.000 2.421 241 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 241 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 241 G C 1.523 176.414 174.900 -0.015 0.000 1.143 241 G CA 0.273 45.346 45.100 -0.046 0.000 0.784 241 G HN 0.441 nan 8.290 nan 0.000 0.541 242 Y N 1.140 121.342 120.300 -0.163 0.000 2.163 242 Y HA -0.034 4.517 4.550 0.001 0.000 0.288 242 Y C 2.597 178.482 175.900 -0.024 0.000 1.136 242 Y CA 1.338 59.382 58.100 -0.092 0.000 1.147 242 Y CB -0.192 38.148 38.460 -0.200 0.000 0.987 242 Y HN 0.085 nan 8.280 nan 0.000 0.509 243 L N 0.252 121.482 121.223 0.011 0.000 2.012 243 L HA -0.263 4.078 4.340 0.001 0.000 0.210 243 L C 2.559 179.497 176.870 0.114 0.000 1.073 243 L CA 2.082 56.963 54.840 0.070 0.000 0.748 243 L CB -0.733 41.398 42.059 0.121 0.000 0.891 243 L HN 0.348 nan 8.230 nan 0.000 0.431 244 E N 0.308 120.534 120.200 0.045 0.000 2.077 244 E HA -0.242 4.108 4.350 0.001 0.000 0.193 244 E C 2.289 178.824 176.600 -0.107 0.000 0.989 244 E CA 1.637 58.015 56.400 -0.037 0.000 0.800 244 E CB 0.048 29.689 29.700 -0.098 0.000 0.746 244 E HN 0.515 nan 8.360 nan 0.000 0.452 245 S N 0.215 115.852 115.700 -0.104 0.000 2.399 245 S HA -0.132 4.339 4.470 0.001 0.000 0.231 245 S C 1.685 176.217 174.600 -0.114 0.000 1.022 245 S CA 1.035 59.169 58.200 -0.111 0.000 0.983 245 S CB -0.143 62.990 63.200 -0.113 0.000 0.803 245 S HN 0.153 nan 8.310 nan 0.000 0.480 246 K N 0.567 120.889 120.400 -0.131 0.000 2.437 246 K HA 0.286 4.606 4.320 0.001 0.000 0.198 246 K C -0.134 176.409 176.600 -0.094 0.000 1.024 246 K CA -0.204 56.024 56.287 -0.098 0.000 1.148 246 K CB 0.086 32.538 32.500 -0.080 0.000 0.860 246 K HN 0.279 nan 8.250 nan 0.000 0.515 247 R N -0.219 120.285 120.500 0.007 0.000 3.651 247 R HA -0.169 4.171 4.340 0.001 0.000 0.292 247 R C -0.992 175.254 176.300 -0.089 0.000 1.161 247 R CA 0.531 56.661 56.100 0.049 0.000 0.787 247 R CB -2.109 28.148 30.300 -0.071 0.000 1.249 247 R HN 0.041 nan 8.270 nan 0.000 0.476 248 F N 1.045 121.066 119.950 0.118 0.000 2.421 248 F HA 0.473 5.001 4.527 0.001 0.000 0.337 248 F C 1.181 177.029 175.800 0.080 0.000 1.105 248 F CA -1.216 56.811 58.000 0.045 0.000 1.049 248 F CB 1.083 40.093 39.000 0.016 0.000 1.139 248 F HN 0.009 nan 8.300 nan 0.000 0.479 249 I N 0.791 121.471 120.570 0.183 0.000 2.377 249 I HA 0.345 4.515 4.170 0.001 0.000 0.293 249 I C 0.828 177.046 176.117 0.168 0.000 0.987 249 I CA -0.499 60.887 61.300 0.145 0.000 1.185 249 I CB 1.480 39.498 38.000 0.030 0.000 1.341 249 I HN 0.686 nan 8.210 nan 0.000 0.455 250 H N 6.990 126.141 119.070 0.134 0.000 2.333 250 H HA 0.026 4.583 4.556 0.001 0.000 0.302 250 H C 0.768 176.116 175.328 0.035 0.000 1.075 250 H CA 1.807 57.911 56.048 0.093 0.000 1.348 250 H CB 0.389 30.209 29.762 0.095 0.000 1.393 250 H HN 0.813 nan 8.280 nan 0.000 0.509 251 R N -0.315 120.301 120.500 0.194 0.000 3.994 251 R HA -0.188 4.152 4.340 0.001 0.000 0.403 251 R C -0.498 175.888 176.300 0.143 0.000 1.126 251 R CA 1.125 57.307 56.100 0.137 0.000 1.143 251 R CB -1.632 28.525 30.300 -0.237 0.000 1.695 251 R HN 0.325 nan 8.270 nan 0.000 0.555 252 D N 0.048 120.604 120.400 0.260 0.000 3.118 252 D HA 0.139 4.779 4.640 0.001 0.000 0.352 252 D C -1.188 175.257 176.300 0.242 0.000 1.498 252 D CA -0.424 53.664 54.000 0.147 0.000 0.759 252 D CB 0.389 41.150 40.800 -0.065 0.000 1.251 252 D HN 0.072 nan 8.370 nan 0.000 0.504 253 L N 1.573 122.973 121.223 0.296 0.000 2.278 253 L HA 0.766 5.107 4.340 0.001 0.000 0.287 253 L C -0.679 176.258 176.870 0.113 0.000 1.072 253 L CA 0.073 54.982 54.840 0.114 0.000 0.819 253 L CB 0.642 42.801 42.059 0.166 0.000 1.176 253 L HN 0.159 nan 8.230 nan 0.000 0.435 254 A N 3.887 126.691 122.820 -0.026 0.000 2.608 254 A HA 0.702 5.022 4.320 0.001 0.000 0.292 254 A C 0.479 178.055 177.584 -0.014 0.000 1.066 254 A CA -0.143 51.844 52.037 -0.083 0.000 0.676 254 A CB 0.685 19.227 19.000 -0.763 0.000 1.277 254 A HN 1.006 nan 8.150 nan 0.000 0.413 255 A N 0.822 123.710 122.820 0.113 0.000 2.024 255 A HA -0.144 4.177 4.320 0.001 0.000 0.220 255 A C 1.962 179.528 177.584 -0.031 0.000 1.164 255 A CA 1.941 54.006 52.037 0.047 0.000 0.643 255 A CB -0.611 18.445 19.000 0.094 0.000 0.806 255 A HN 1.041 nan 8.150 nan 0.000 0.451 256 R N -0.619 119.846 120.500 -0.059 0.000 2.152 256 R HA -0.066 4.275 4.340 0.001 0.000 0.232 256 R C 0.399 176.630 176.300 -0.116 0.000 1.117 256 R CA 1.553 57.599 56.100 -0.091 0.000 0.981 256 R CB -0.551 29.671 30.300 -0.131 0.000 0.870 256 R HN 0.335 nan 8.270 nan 0.000 0.451 257 N N 0.750 119.369 118.700 -0.137 0.000 2.314 257 N HA 0.168 4.909 4.740 0.001 0.000 0.200 257 N C -0.491 174.922 175.510 -0.163 0.000 1.135 257 N CA 0.283 53.239 53.050 -0.157 0.000 0.835 257 N CB 0.416 38.806 38.487 -0.163 0.000 0.989 257 N HN 0.228 nan 8.380 nan 0.000 0.478 258 L N 1.010 122.154 121.223 -0.132 0.000 2.307 258 L HA 0.510 4.850 4.340 0.001 0.000 0.284 258 L C -0.300 176.492 176.870 -0.131 0.000 1.023 258 L CA -0.547 54.212 54.840 -0.135 0.000 0.810 258 L CB 1.736 43.718 42.059 -0.129 0.000 1.231 258 L HN -0.233 nan 8.230 nan 0.000 0.423 259 L N 3.957 125.105 121.223 -0.126 0.000 2.354 259 L HA 0.530 4.871 4.340 0.001 0.000 0.269 259 L C -0.646 176.156 176.870 -0.115 0.000 1.005 259 L CA -0.656 54.123 54.840 -0.102 0.000 0.819 259 L CB 2.566 44.581 42.059 -0.074 0.000 1.311 259 L HN 0.446 nan 8.230 nan 0.000 0.423 260 L N 2.118 123.286 121.223 -0.091 0.000 2.255 260 L HA 0.340 4.681 4.340 0.001 0.000 0.289 260 L C 1.019 177.883 176.870 -0.011 0.000 1.046 260 L CA -0.112 54.684 54.840 -0.073 0.000 0.816 260 L CB 1.708 43.752 42.059 -0.025 0.000 1.197 260 L HN 0.903 nan 8.230 nan 0.000 0.427 261 A N 3.092 125.911 122.820 -0.001 0.000 1.872 261 A HA -0.010 4.311 4.320 0.001 0.000 0.214 261 A C 1.045 178.658 177.584 0.047 0.000 1.187 261 A CA 1.686 53.738 52.037 0.026 0.000 0.614 261 A CB -0.134 18.885 19.000 0.030 0.000 0.826 261 A HN 0.688 nan 8.150 nan 0.000 0.442 262 T N -5.664 108.929 114.554 0.065 0.000 2.831 262 T HA 0.515 4.866 4.350 0.001 0.000 0.287 262 T C 0.559 175.346 174.700 0.144 0.000 1.070 262 T CA -0.572 61.583 62.100 0.092 0.000 1.010 262 T CB 1.345 70.265 68.868 0.087 0.000 1.264 262 T HN 0.162 nan 8.240 nan 0.000 0.532 263 R N 0.140 120.742 120.500 0.170 0.000 2.139 263 R HA -0.090 4.251 4.340 0.001 0.000 0.243 263 R C 0.588 177.096 176.300 0.345 0.000 1.145 263 R CA 1.813 58.069 56.100 0.260 0.000 0.976 263 R CB -0.211 30.198 30.300 0.182 0.000 0.866 263 R HN 0.613 nan 8.270 nan 0.000 0.449 264 D N -0.667 119.878 120.400 0.243 0.000 2.369 264 D HA 0.073 4.713 4.640 0.001 0.000 0.211 264 D C -0.429 176.024 176.300 0.254 0.000 1.077 264 D CA 0.151 54.295 54.000 0.241 0.000 0.842 264 D CB 0.592 41.472 40.800 0.133 0.000 0.947 264 D HN -0.009 nan 8.370 nan 0.000 0.509 265 L N 0.801 122.153 121.223 0.216 0.000 2.516 265 L HA 0.413 4.753 4.340 0.001 0.000 0.267 265 L C -1.555 175.334 176.870 0.031 0.000 0.957 265 L CA -0.903 54.016 54.840 0.131 0.000 0.860 265 L CB 2.229 44.341 42.059 0.088 0.000 1.265 265 L HN -0.284 nan 8.230 nan 0.000 0.403 266 V N 5.462 125.373 119.914 -0.005 0.000 2.715 266 V HA 0.718 4.839 4.120 0.001 0.000 0.310 266 V C -0.910 175.164 176.094 -0.034 0.000 1.054 266 V CA -0.447 61.785 62.300 -0.114 0.000 0.928 266 V CB 2.036 33.691 31.823 -0.279 0.000 1.007 266 V HN 0.847 nan 8.190 nan 0.000 0.437 267 K N 5.967 126.335 120.400 -0.052 0.000 2.469 267 K HA 0.575 4.895 4.320 0.001 0.000 0.254 267 K C -1.311 175.254 176.600 -0.058 0.000 0.939 267 K CA -0.808 55.467 56.287 -0.020 0.000 0.812 267 K CB 2.741 35.244 32.500 0.004 0.000 1.301 267 K HN 0.534 nan 8.250 nan 0.000 0.433 268 I N 1.594 122.135 120.570 -0.048 0.000 2.396 268 I HA 0.062 4.233 4.170 0.001 0.000 0.289 268 I C 1.165 177.160 176.117 -0.205 0.000 1.056 268 I CA 0.252 61.460 61.300 -0.154 0.000 1.365 268 I CB 0.952 38.856 38.000 -0.159 0.000 1.407 268 I HN 0.971 nan 8.210 nan 0.000 0.509 269 G N 4.217 112.839 108.800 -0.298 0.000 2.850 269 G HA2 -0.006 3.955 3.960 0.001 0.000 0.211 269 G HA3 -0.006 3.955 3.960 0.001 0.000 0.211 269 G C -0.010 174.698 174.900 -0.320 0.000 1.124 269 G CA 0.160 45.120 45.100 -0.233 0.000 0.769 269 G HN 0.612 nan 8.290 nan 0.000 0.535 270 D N -1.251 118.816 120.400 -0.555 0.000 2.732 270 D HA 0.516 5.157 4.640 0.001 0.000 0.229 270 D C -0.988 174.844 176.300 -0.781 0.000 1.152 270 D CA -1.125 52.619 54.000 -0.427 0.000 0.854 270 D CB 1.566 42.226 40.800 -0.233 0.000 1.590 270 D HN -0.059 nan 8.370 nan 0.000 0.468 271 F N 0.919 120.808 119.950 -0.102 0.000 2.856 271 F HA 0.339 4.867 4.527 0.001 0.000 0.333 271 F C 1.770 177.410 175.800 -0.267 0.000 1.200 271 F CA -0.648 57.224 58.000 -0.214 0.000 1.128 271 F CB 1.379 40.270 39.000 -0.182 0.000 1.172 271 F HN 0.515 nan 8.300 nan 0.000 0.511 272 G N 0.212 108.921 108.800 -0.151 0.000 2.509 272 G HA2 -0.084 3.876 3.960 0.001 0.000 0.218 272 G HA3 -0.084 3.876 3.960 0.001 0.000 0.218 272 G C 1.222 176.020 174.900 -0.169 0.000 1.124 272 G CA 0.750 45.769 45.100 -0.135 0.000 0.776 272 G HN 0.393 nan 8.290 nan 0.000 0.547 273 L N -0.363 120.709 121.223 -0.251 0.000 2.858 273 L HA 0.430 4.771 4.340 0.001 0.000 0.251 273 L C 0.906 177.594 176.870 -0.303 0.000 1.149 273 L CA -0.427 54.253 54.840 -0.267 0.000 0.955 273 L CB 0.355 42.248 42.059 -0.277 0.000 1.289 273 L HN 0.171 nan 8.230 nan 0.000 0.542 274 M N 1.530 120.963 119.600 -0.279 0.000 2.246 274 M HA 0.173 4.654 4.480 0.001 0.000 0.350 274 M C -0.515 175.700 176.300 -0.142 0.000 1.406 274 M CA 0.496 55.681 55.300 -0.191 0.000 1.089 274 M CB 0.269 32.804 32.600 -0.109 0.000 1.782 274 M HN -0.024 nan 8.290 nan 0.000 0.457 275 R N 4.197 124.597 120.500 -0.168 0.000 2.599 275 R HA 0.559 4.900 4.340 0.001 0.000 0.295 275 R C -0.870 175.423 176.300 -0.012 0.000 0.963 275 R CA -0.707 55.228 56.100 -0.275 0.000 0.883 275 R CB 1.467 31.123 30.300 -1.073 0.000 1.171 275 R HN 0.884 nan 8.270 nan 0.000 0.450 276 A N 4.126 126.935 122.820 -0.019 0.000 2.546 276 A HA 0.145 4.466 4.320 0.001 0.000 0.243 276 A C 0.398 177.890 177.584 -0.153 0.000 1.063 276 A CA -0.040 51.763 52.037 -0.390 0.000 0.757 276 A CB 0.011 18.767 19.000 -0.408 0.000 0.991 276 A HN 0.649 nan 8.150 nan 0.000 0.503 277 L N 3.714 124.838 121.223 -0.165 0.000 2.417 277 L HA 0.269 4.610 4.340 0.001 0.000 0.268 277 L C -1.690 175.154 176.870 -0.043 0.000 1.158 277 L CA -1.603 53.221 54.840 -0.026 0.000 0.819 277 L CB 0.637 42.662 42.059 -0.055 0.000 1.112 277 L HN 0.528 nan 8.230 nan 0.000 0.458 278 P HA 0.121 nan 4.420 nan 0.000 0.274 278 P C -0.698 176.569 177.300 -0.055 0.000 1.231 278 P CA -0.534 62.536 63.100 -0.050 0.000 0.790 278 P CB 0.462 32.115 31.700 -0.078 0.000 0.951 282 D N -0.565 119.848 120.400 0.022 0.000 2.398 282 D HA 0.124 4.765 4.640 0.001 0.000 0.210 282 D C -0.192 176.193 176.300 0.141 0.000 1.094 282 D CA 0.273 54.333 54.000 0.100 0.000 0.839 282 D CB 0.315 41.201 40.800 0.142 0.000 0.963 282 D HN 0.405 nan 8.370 nan 0.000 0.506 283 H N -3.026 116.080 119.070 0.061 0.000 2.942 283 H HA 0.448 5.005 4.556 0.001 0.000 0.316 283 H C -1.658 173.770 175.328 0.168 0.000 1.323 283 H CA -0.771 55.336 56.048 0.099 0.000 1.144 283 H CB 1.059 30.872 29.762 0.085 0.000 1.866 283 H HN -0.089 nan 8.280 nan 0.000 0.545 284 Y N -0.000 120.456 120.300 0.261 0.000 2.638 284 Y HA 0.525 5.076 4.550 0.001 0.000 0.339 284 Y C -1.339 174.802 175.900 0.402 0.000 1.084 284 Y CA -0.622 57.599 58.100 0.203 0.000 1.068 284 Y CB 2.347 40.855 38.460 0.081 0.000 1.294 284 Y HN 0.549 nan 8.280 nan 0.000 0.480 285 V N 3.832 123.959 119.914 0.355 0.000 2.735 285 V HA 0.432 4.552 4.120 0.001 0.000 0.310 285 V C -0.286 176.018 176.094 0.349 0.000 1.061 285 V CA -0.887 61.633 62.300 0.367 0.000 0.913 285 V CB 1.878 33.813 31.823 0.187 0.000 1.005 285 V HN 0.865 nan 8.190 nan 0.000 0.428 293 P HA 0.100 nan 4.420 nan 0.000 0.259 293 P C 0.256 177.710 177.300 0.258 0.000 1.163 293 P CA 0.370 63.485 63.100 0.026 0.000 0.760 293 P CB 0.074 31.840 31.700 0.109 0.000 0.762 294 F N 2.213 122.339 119.950 0.293 0.000 2.234 294 F HA -0.087 4.441 4.527 0.001 0.000 0.299 294 F C 2.332 178.272 175.800 0.233 0.000 1.087 294 F CA 1.335 59.456 58.000 0.202 0.000 1.340 294 F CB -1.279 37.781 39.000 0.100 0.000 1.031 294 F HN 0.344 nan 8.300 nan 0.000 0.500 295 A N -0.881 122.240 122.820 0.501 0.000 2.070 295 A HA -0.171 4.150 4.320 0.001 0.000 0.220 295 A C 1.970 179.657 177.584 0.172 0.000 1.159 295 A CA 1.002 53.206 52.037 0.277 0.000 0.656 295 A CB -1.067 17.956 19.000 0.040 0.000 0.800 295 A HN 0.584 nan 8.150 nan 0.000 0.453 296 W N -1.062 120.417 121.300 0.298 0.000 3.077 296 W HA 0.123 4.784 4.660 0.001 0.000 0.266 296 W C 0.105 176.876 176.519 0.419 0.000 1.300 296 W CA -0.758 56.795 57.345 0.346 0.000 1.586 296 W CB -0.333 29.298 29.460 0.286 0.000 1.103 296 W HN 0.102 nan 8.180 nan 0.000 0.652 297 C N 1.511 121.087 119.300 0.460 0.000 2.601 297 C HA 0.543 5.003 4.460 0.001 0.000 0.409 297 C C 1.202 176.020 174.990 -0.287 0.000 1.293 297 C CA -0.705 58.425 59.018 0.187 0.000 2.101 297 C CB 0.045 27.884 27.740 0.165 0.000 2.639 297 C HN 0.195 nan 8.230 nan 0.000 0.592 298 A N 5.132 127.578 122.820 -0.623 0.000 2.406 298 A HA 0.363 4.683 4.320 0.001 0.000 0.243 298 A C -1.182 175.836 177.584 -0.943 0.000 1.082 298 A CA -0.663 50.531 52.037 -1.406 0.000 0.786 298 A CB -0.262 18.280 19.000 -0.764 0.000 1.029 298 A HN 0.708 nan 8.150 nan 0.000 0.495 299 P HA -0.228 nan 4.420 nan 0.000 0.216 299 P C 1.363 178.401 177.300 -0.436 0.000 1.153 299 P CA 1.759 64.499 63.100 -0.599 0.000 0.858 299 P CB 0.038 31.393 31.700 -0.576 0.000 0.789 300 E N -0.194 119.735 120.200 -0.452 0.000 2.150 300 E HA -0.120 4.231 4.350 0.001 0.000 0.193 300 E C 1.668 178.051 176.600 -0.361 0.000 0.985 300 E CA 1.549 57.746 56.400 -0.338 0.000 0.814 300 E CB -1.214 28.311 29.700 -0.292 0.000 0.752 300 E HN 0.168 nan 8.360 nan 0.000 0.466 301 S N 1.367 116.772 115.700 -0.491 0.000 2.368 301 S HA 0.006 4.477 4.470 0.001 0.000 0.224 301 S C 2.178 176.588 174.600 -0.317 0.000 1.029 301 S CA 0.894 58.699 58.200 -0.659 0.000 0.988 301 S CB -0.260 62.385 63.200 -0.924 0.000 0.838 301 S HN 0.196 nan 8.310 nan 0.000 0.462 302 L N 1.004 122.082 121.223 -0.241 0.000 2.056 302 L HA -0.090 4.250 4.340 0.001 0.000 0.207 302 L C 2.545 179.340 176.870 -0.126 0.000 1.078 302 L CA 1.263 56.028 54.840 -0.125 0.000 0.749 302 L CB -0.361 41.594 42.059 -0.173 0.000 0.901 302 L HN 0.255 nan 8.230 nan 0.000 0.433 303 K N -0.725 119.577 120.400 -0.163 0.000 2.031 303 K HA -0.101 4.219 4.320 0.001 0.000 0.205 303 K C 1.566 178.110 176.600 -0.094 0.000 1.049 303 K CA 1.894 58.105 56.287 -0.126 0.000 0.939 303 K CB 0.017 32.439 32.500 -0.130 0.000 0.717 303 K HN 0.393 nan 8.250 nan 0.000 0.438 304 T N -2.878 111.609 114.554 -0.111 0.000 3.209 304 T HA 0.246 4.597 4.350 0.001 0.000 0.295 304 T C -0.141 174.532 174.700 -0.045 0.000 0.977 304 T CA -0.553 61.502 62.100 -0.076 0.000 0.922 304 T CB 0.212 69.023 68.868 -0.096 0.000 1.152 304 T HN 0.151 nan 8.240 nan 0.000 0.527 305 R N 0.896 121.369 120.500 -0.045 0.000 3.627 305 R HA -0.121 4.219 4.340 0.001 0.000 0.281 305 R C -0.744 175.619 176.300 0.105 0.000 1.140 305 R CA 0.941 57.098 56.100 0.095 0.000 0.761 305 R CB -2.965 27.478 30.300 0.238 0.000 1.181 305 R HN 0.486 nan 8.270 nan 0.000 0.472 306 T N 0.958 115.414 114.554 -0.162 0.000 2.771 306 T HA 0.542 4.893 4.350 0.001 0.000 0.291 306 T C -0.085 174.431 174.700 -0.307 0.000 0.954 306 T CA -0.042 61.992 62.100 -0.109 0.000 1.045 306 T CB 0.517 69.255 68.868 -0.216 0.000 0.917 306 T HN 0.086 nan 8.240 nan 0.000 0.484 307 F N 1.474 121.491 119.950 0.112 0.000 2.561 307 F HA 0.743 5.270 4.527 0.001 0.000 0.321 307 F C 0.679 176.563 175.800 0.140 0.000 1.065 307 F CA -0.818 57.255 58.000 0.122 0.000 0.934 307 F CB 2.110 41.188 39.000 0.130 0.000 1.215 307 F HN 0.680 nan 8.300 nan 0.000 0.471 308 S N -0.810 115.053 115.700 0.271 0.000 2.636 308 S HA 0.332 4.802 4.470 0.001 0.000 0.268 308 S C 0.095 174.786 174.600 0.152 0.000 1.159 308 S CA -0.827 57.467 58.200 0.158 0.000 0.815 308 S CB 1.189 64.483 63.200 0.156 0.000 1.130 308 S HN 0.629 nan 8.310 nan 0.000 0.471 309 H N 0.658 119.869 119.070 0.235 0.000 2.353 309 H HA -0.051 4.505 4.556 0.001 0.000 0.298 309 H C 2.395 177.870 175.328 0.245 0.000 1.103 309 H CA 2.159 58.369 56.048 0.270 0.000 1.293 309 H CB -0.701 29.195 29.762 0.223 0.000 1.372 309 H HN 0.785 nan 8.280 nan 0.000 0.501 310 A N 0.947 123.940 122.820 0.289 0.000 1.969 310 A HA -0.159 4.162 4.320 0.001 0.000 0.218 310 A C 2.715 180.442 177.584 0.239 0.000 1.169 310 A CA 1.686 53.843 52.037 0.198 0.000 0.635 310 A CB -0.524 18.563 19.000 0.145 0.000 0.810 310 A HN 0.544 nan 8.150 nan 0.000 0.445 311 S N 0.066 115.903 115.700 0.229 0.000 2.402 311 S HA -0.177 4.294 4.470 0.001 0.000 0.229 311 S C 1.430 176.275 174.600 0.408 0.000 1.021 311 S CA 1.440 59.786 58.200 0.245 0.000 0.974 311 S CB -0.475 62.782 63.200 0.096 0.000 0.800 311 S HN 0.452 nan 8.310 nan 0.000 0.484 312 D N 1.628 122.293 120.400 0.442 0.000 2.144 312 D HA -0.025 4.616 4.640 0.001 0.000 0.199 312 D C 2.026 178.702 176.300 0.626 0.000 0.984 312 D CA 1.539 55.878 54.000 0.564 0.000 0.834 312 D CB -0.797 40.379 40.800 0.627 0.000 0.955 312 D HN 0.445 nan 8.370 nan 0.000 0.465 313 T N 0.208 114.979 114.554 0.361 0.000 2.746 313 T HA -0.167 4.184 4.350 0.001 0.000 0.267 313 T C 1.612 176.506 174.700 0.324 0.000 1.039 313 T CA 0.785 62.926 62.100 0.069 0.000 1.142 313 T CB -0.242 68.512 68.868 -0.191 0.000 0.866 313 T HN 0.347 nan 8.240 nan 0.000 0.444 314 W N 1.741 123.188 121.300 0.246 0.000 2.338 314 W HA -0.129 4.531 4.660 0.001 0.000 0.304 314 W C 1.866 178.665 176.519 0.466 0.000 1.212 314 W CA 1.255 58.814 57.345 0.356 0.000 1.264 314 W CB -0.568 29.062 29.460 0.282 0.000 1.142 314 W HN 0.306 nan 8.180 nan 0.000 0.512 315 M N -0.811 119.240 119.600 0.751 0.000 2.229 315 M HA -0.188 4.293 4.480 0.001 0.000 0.264 315 M C 2.181 178.830 176.300 0.583 0.000 1.063 315 M CA 1.633 57.352 55.300 0.697 0.000 1.114 315 M CB -1.027 31.951 32.600 0.630 0.000 1.387 315 M HN -0.110 nan 8.290 nan 0.000 0.420 316 F N 1.190 121.382 119.950 0.403 0.000 2.126 316 F HA -0.088 4.440 4.527 0.001 0.000 0.299 316 F C 2.149 178.072 175.800 0.205 0.000 1.096 316 F CA 1.760 59.956 58.000 0.328 0.000 1.255 316 F CB -0.739 38.511 39.000 0.418 0.000 0.997 316 F HN 0.071 nan 8.300 nan 0.000 0.479 317 G N 0.077 108.943 108.800 0.109 0.000 2.446 317 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 317 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 317 G C 1.714 176.711 174.900 0.162 0.000 1.168 317 G CA 1.367 46.319 45.100 -0.247 0.000 0.771 317 G HN 0.343 nan 8.290 nan 0.000 0.551 318 V N 0.878 121.071 119.914 0.466 0.000 2.343 318 V HA -0.176 3.945 4.120 0.001 0.000 0.247 318 V C 3.114 179.420 176.094 0.354 0.000 1.051 318 V CA 2.285 64.809 62.300 0.374 0.000 1.036 318 V CB -1.038 30.861 31.823 0.128 0.000 0.654 318 V HN 0.374 nan 8.190 nan 0.000 0.451 319 T N 0.420 115.170 114.554 0.327 0.000 2.746 319 T HA -0.130 4.221 4.350 0.001 0.000 0.267 319 T C 1.913 176.670 174.700 0.094 0.000 1.039 319 T CA 1.458 63.707 62.100 0.248 0.000 1.142 319 T CB -0.289 68.681 68.868 0.170 0.000 0.866 319 T HN 0.280 nan 8.240 nan 0.000 0.444 320 L N -0.893 120.284 121.223 -0.075 0.000 2.042 320 L HA -0.120 4.220 4.340 0.001 0.000 0.210 320 L C 2.413 179.420 176.870 0.227 0.000 1.076 320 L CA 1.555 56.385 54.840 -0.016 0.000 0.749 320 L CB -0.432 41.488 42.059 -0.231 0.000 0.893 320 L HN 0.442 nan 8.230 nan 0.000 0.432 321 W N 1.325 122.667 121.300 0.070 0.000 2.358 321 W HA -0.195 4.465 4.660 0.001 0.000 0.303 321 W C 2.414 178.968 176.519 0.059 0.000 1.208 321 W CA 1.593 59.007 57.345 0.114 0.000 1.274 321 W CB 0.001 29.570 29.460 0.181 0.000 1.138 321 W HN 0.103 nan 8.180 nan 0.000 0.515 322 E N -0.272 120.097 120.200 0.282 0.000 2.085 322 E HA -0.292 4.059 4.350 0.001 0.000 0.194 322 E C 2.195 178.741 176.600 -0.090 0.000 0.994 322 E CA 1.962 58.421 56.400 0.098 0.000 0.801 322 E CB -0.554 29.295 29.700 0.249 0.000 0.743 322 E HN 0.386 nan 8.360 nan 0.000 0.453 323 M N -0.352 119.217 119.600 -0.052 0.000 2.117 323 M HA -0.139 4.342 4.480 0.001 0.000 0.262 323 M C 1.656 177.674 176.300 -0.469 0.000 1.065 323 M CA 1.473 56.642 55.300 -0.218 0.000 1.114 323 M CB -0.177 32.314 32.600 -0.182 0.000 1.361 323 M HN 0.056 nan 8.290 nan 0.000 0.408 324 F N -0.161 119.569 119.950 -0.368 0.000 2.797 324 F HA -0.005 4.523 4.527 0.001 0.000 0.302 324 F C 2.233 177.555 175.800 -0.797 0.000 1.130 324 F CA 0.865 58.558 58.000 -0.512 0.000 1.387 324 F CB -0.287 38.520 39.000 -0.321 0.000 1.107 324 F HN 0.203 nan 8.300 nan 0.000 0.577 325 T N -4.913 109.227 114.554 -0.691 0.000 3.069 325 T HA 0.038 4.388 4.350 0.001 0.000 0.252 325 T C 0.012 174.433 174.700 -0.464 0.000 1.053 325 T CA -0.093 61.583 62.100 -0.706 0.000 0.964 325 T CB -0.660 67.660 68.868 -0.914 0.000 1.005 325 T HN 0.225 nan 8.240 nan 0.000 0.532 326 Y N 0.929 121.112 120.300 -0.195 0.000 4.032 326 Y HA -0.067 4.484 4.550 0.001 0.000 0.230 326 Y C 1.381 177.221 175.900 -0.099 0.000 1.202 326 Y CA 0.477 58.502 58.100 -0.126 0.000 1.878 326 Y CB -2.432 35.996 38.460 -0.054 0.000 1.586 326 Y HN 0.736 nan 8.280 nan 0.000 0.673 327 G N -0.726 108.052 108.800 -0.037 0.000 2.141 327 G HA2 -0.231 3.730 3.960 0.001 0.000 0.195 327 G HA3 -0.231 3.730 3.960 0.001 0.000 0.195 327 G C 0.038 174.961 174.900 0.038 0.000 1.012 327 G CA -0.134 44.978 45.100 0.021 0.000 0.696 327 G HN 0.518 nan 8.290 nan 0.000 0.508 328 Q N -0.115 119.654 119.800 -0.052 0.000 2.432 328 Q HA 0.270 4.611 4.340 0.001 0.000 0.264 328 Q C 0.413 176.539 176.000 0.209 0.000 1.035 328 Q CA 0.322 56.132 55.803 0.012 0.000 0.908 328 Q CB 0.769 29.407 28.738 -0.167 0.000 1.280 328 Q HN 0.548 nan 8.270 nan 0.000 0.455 329 E N 3.698 124.033 120.200 0.225 0.000 2.152 329 E HA 0.183 4.533 4.350 0.001 0.000 0.285 329 E C -2.218 174.460 176.600 0.130 0.000 1.043 329 E CA -2.124 54.405 56.400 0.214 0.000 0.839 329 E CB 0.727 30.535 29.700 0.180 0.000 1.069 329 E HN 0.248 nan 8.360 nan 0.000 0.399 330 P HA -0.057 nan 4.420 nan 0.000 0.276 330 P C -0.843 176.241 177.300 -0.359 0.000 1.230 330 P CA 0.085 62.807 63.100 -0.630 0.000 0.776 330 P CB 0.118 31.252 31.700 -0.944 0.000 0.888 331 W N 0.444 121.564 121.300 -0.300 0.000 5.121 331 W HA -0.212 4.449 4.660 0.001 0.000 0.372 331 W C 0.704 177.185 176.519 -0.064 0.000 1.394 331 W CA -0.412 56.827 57.345 -0.176 0.000 0.885 331 W CB -2.321 27.027 29.460 -0.187 0.000 2.520 331 W HN 0.368 nan 8.180 nan 0.000 1.455 332 I N 1.385 122.028 120.570 0.121 0.000 2.906 332 I HA 0.155 4.325 4.170 0.001 0.000 0.301 332 I C 1.591 177.788 176.117 0.133 0.000 1.221 332 I CA 2.285 63.661 61.300 0.126 0.000 1.435 332 I CB 0.308 38.371 38.000 0.105 0.000 1.345 332 I HN 0.430 nan 8.210 nan 0.000 0.558 333 G N 5.942 114.819 108.800 0.128 0.000 2.184 333 G HA2 -0.252 3.709 3.960 0.001 0.000 0.264 333 G HA3 -0.252 3.709 3.960 0.001 0.000 0.264 333 G C 0.113 175.073 174.900 0.101 0.000 0.975 333 G CA 0.255 45.419 45.100 0.106 0.000 0.642 333 G HN 0.547 nan 8.290 nan 0.000 0.536 334 L N 1.070 122.366 121.223 0.122 0.000 2.325 334 L HA 0.445 4.785 4.340 0.001 0.000 0.279 334 L C 0.753 177.671 176.870 0.079 0.000 1.054 334 L CA -0.861 54.028 54.840 0.081 0.000 0.804 334 L CB 1.121 43.220 42.059 0.068 0.000 1.200 334 L HN 0.440 nan 8.230 nan 0.000 0.436 335 N N 0.943 119.662 118.700 0.031 0.000 2.413 335 N HA 0.163 4.904 4.740 0.001 0.000 0.266 335 N C 1.010 176.473 175.510 -0.078 0.000 1.238 335 N CA -0.089 52.982 53.050 0.035 0.000 0.972 335 N CB 0.564 39.061 38.487 0.016 0.000 1.210 335 N HN 0.589 nan 8.380 nan 0.000 0.547 336 G N -0.420 108.253 108.800 -0.211 0.000 2.513 336 G HA2 -0.310 3.651 3.960 0.001 0.000 0.219 336 G HA3 -0.310 3.651 3.960 0.001 0.000 0.219 336 G C 1.132 175.725 174.900 -0.513 0.000 1.160 336 G CA 1.405 46.063 45.100 -0.736 0.000 0.767 336 G HN 0.605 nan 8.290 nan 0.000 0.571 337 S N 0.413 115.898 115.700 -0.359 0.000 2.383 337 S HA -0.108 4.362 4.470 0.001 0.000 0.227 337 S C 2.298 176.782 174.600 -0.192 0.000 1.026 337 S CA 1.401 59.450 58.200 -0.251 0.000 0.981 337 S CB -0.301 62.786 63.200 -0.188 0.000 0.818 337 S HN 0.574 nan 8.310 nan 0.000 0.472 338 Q N 0.672 120.367 119.800 -0.174 0.000 2.084 338 Q HA -0.022 4.319 4.340 0.001 0.000 0.202 338 Q C 2.105 177.958 176.000 -0.245 0.000 0.978 338 Q CA 1.244 56.960 55.803 -0.145 0.000 0.844 338 Q CB -0.421 28.253 28.738 -0.108 0.000 0.898 338 Q HN 0.520 nan 8.270 nan 0.000 0.426 339 I N 0.166 120.532 120.570 -0.341 0.000 2.202 339 I HA -0.261 3.909 4.170 0.001 0.000 0.242 339 I C 2.211 178.034 176.117 -0.491 0.000 1.091 339 I CA 0.581 61.527 61.300 -0.590 0.000 1.368 339 I CB -0.190 37.511 38.000 -0.498 0.000 1.058 339 I HN 0.218 nan 8.210 nan 0.000 0.410 340 L N 0.365 121.392 121.223 -0.326 0.000 2.017 340 L HA -0.291 4.050 4.340 0.001 0.000 0.208 340 L C 2.639 179.402 176.870 -0.178 0.000 1.073 340 L CA 2.020 56.710 54.840 -0.250 0.000 0.745 340 L CB -1.045 40.884 42.059 -0.216 0.000 0.894 340 L HN 0.307 nan 8.230 nan 0.000 0.432 341 H N -0.197 118.732 119.070 -0.234 0.000 2.319 341 H HA -0.165 4.391 4.556 0.001 0.000 0.299 341 H C 2.023 177.238 175.328 -0.189 0.000 1.092 341 H CA 1.894 57.833 56.048 -0.180 0.000 1.302 341 H CB 0.337 30.003 29.762 -0.159 0.000 1.373 341 H HN 0.360 nan 8.280 nan 0.000 0.497 342 K N 0.513 120.725 120.400 -0.315 0.000 2.002 342 K HA -0.132 4.189 4.320 0.001 0.000 0.209 342 K C 2.433 178.845 176.600 -0.313 0.000 1.048 342 K CA 1.748 57.804 56.287 -0.386 0.000 0.930 342 K CB -0.196 31.960 32.500 -0.574 0.000 0.714 342 K HN 0.519 nan 8.250 nan 0.000 0.438 343 I N -1.703 118.680 120.570 -0.311 0.000 2.584 343 I HA -0.072 4.099 4.170 0.001 0.000 0.255 343 I C 1.861 177.964 176.117 -0.023 0.000 1.145 343 I CA 1.475 62.710 61.300 -0.108 0.000 1.462 343 I CB -0.116 37.862 38.000 -0.038 0.000 1.102 343 I HN -0.062 nan 8.210 nan 0.000 0.433 344 D N 1.172 121.517 120.400 -0.092 0.000 2.290 344 D HA -0.052 4.588 4.640 0.001 0.000 0.224 344 D C 2.199 178.464 176.300 -0.059 0.000 0.967 344 D CA 1.088 55.081 54.000 -0.012 0.000 0.893 344 D CB 0.254 41.023 40.800 -0.052 0.000 1.037 344 D HN 0.072 nan 8.370 nan 0.000 0.477 345 K N 0.089 120.392 120.400 -0.161 0.000 2.128 345 K HA 0.060 4.381 4.320 0.001 0.000 0.202 345 K C 1.637 178.100 176.600 -0.229 0.000 1.050 345 K CA 0.682 56.851 56.287 -0.196 0.000 0.966 345 K CB 0.136 32.488 32.500 -0.246 0.000 0.759 345 K HN 0.285 nan 8.250 nan 0.000 0.454 346 E N -0.161 119.858 120.200 -0.302 0.000 2.479 346 E HA 0.050 4.400 4.350 0.001 0.000 0.193 346 E C 0.619 177.156 176.600 -0.106 0.000 1.049 346 E CA 0.181 56.453 56.400 -0.213 0.000 0.870 346 E CB 0.371 29.922 29.700 -0.248 0.000 0.944 346 E HN 0.416 nan 8.360 nan 0.000 0.492 347 G N 2.612 111.368 108.800 -0.073 0.000 2.187 347 G HA2 -0.367 3.594 3.960 0.001 0.000 0.261 347 G HA3 -0.367 3.594 3.960 0.001 0.000 0.261 347 G C 0.049 174.971 174.900 0.036 0.000 1.000 347 G CA 0.732 45.835 45.100 0.005 0.000 0.718 347 G HN 0.374 nan 8.290 nan 0.000 0.519 348 E N -0.009 120.199 120.200 0.014 0.000 2.366 348 E HA 0.489 4.839 4.350 0.001 0.000 0.266 348 E C 0.673 177.362 176.600 0.148 0.000 1.051 348 E CA -0.502 55.948 56.400 0.082 0.000 0.884 348 E CB 0.394 30.153 29.700 0.098 0.000 1.006 348 E HN 0.248 nan 8.360 nan 0.000 0.417 349 R N 2.452 123.024 120.500 0.120 0.000 2.888 349 R HA 0.415 4.756 4.340 0.001 0.000 0.266 349 R C -0.595 175.558 176.300 -0.244 0.000 1.020 349 R CA -0.998 55.070 56.100 -0.054 0.000 0.963 349 R CB 0.663 30.964 30.300 0.001 0.000 1.197 349 R HN 0.545 nan 8.270 nan 0.000 0.481 350 L N 3.707 124.485 121.223 -0.740 0.000 2.456 350 L HA 0.203 4.544 4.340 0.001 0.000 0.272 350 L C -1.589 175.194 176.870 -0.145 0.000 1.189 350 L CA -1.317 52.978 54.840 -0.908 0.000 0.846 350 L CB 0.291 41.310 42.059 -1.732 0.000 1.111 350 L HN 0.244 nan 8.230 nan 0.000 0.475 351 P HA 0.078 nan 4.420 nan 0.000 0.276 351 P C -0.835 176.522 177.300 0.095 0.000 1.244 351 P CA -0.754 62.404 63.100 0.097 0.000 0.801 351 P CB 0.643 32.363 31.700 0.033 0.000 1.006 352 R N 2.327 122.509 120.500 -0.530 0.000 2.480 352 R HA 0.110 4.451 4.340 0.001 0.000 0.303 352 R C -1.901 174.216 176.300 -0.304 0.000 0.985 352 R CA -0.969 54.594 56.100 -0.895 0.000 1.051 352 R CB -0.771 28.840 30.300 -1.149 0.000 0.935 352 R HN 0.360 nan 8.270 nan 0.000 0.410 353 P HA -0.056 nan 4.420 nan 0.000 0.267 353 P C -0.892 176.303 177.300 -0.175 0.000 1.200 353 P CA 0.159 63.114 63.100 -0.242 0.000 0.772 353 P CB 0.506 31.999 31.700 -0.345 0.000 0.855 354 E N 2.469 122.593 120.200 -0.127 0.000 2.452 354 E HA -0.099 4.252 4.350 0.001 0.000 0.261 354 E C 0.257 176.832 176.600 -0.042 0.000 0.987 354 E CA 0.465 56.824 56.400 -0.069 0.000 0.926 354 E CB -0.114 29.568 29.700 -0.030 0.000 0.934 354 E HN 0.504 nan 8.360 nan 0.000 0.452 355 D N -0.328 120.056 120.400 -0.027 0.000 3.006 355 D HA -0.226 4.415 4.640 0.001 0.000 0.208 355 D C 0.095 176.401 176.300 0.010 0.000 1.116 355 D CA 0.699 54.702 54.000 0.006 0.000 0.998 355 D CB -1.975 38.857 40.800 0.054 0.000 1.124 355 D HN 0.415 nan 8.370 nan 0.000 0.413 356 C N 2.617 121.896 119.300 -0.036 0.000 2.651 356 C HA 0.279 4.740 4.460 0.001 0.000 0.410 356 C C -1.671 173.274 174.990 -0.076 0.000 1.372 356 C CA -1.166 57.822 59.018 -0.050 0.000 1.707 356 C CB -0.235 27.424 27.740 -0.135 0.000 2.501 356 C HN 0.073 nan 8.230 nan 0.000 0.598 357 P HA 0.043 nan 4.420 nan 0.000 0.267 357 P C 0.311 177.574 177.300 -0.063 0.000 1.200 357 P CA 0.404 63.473 63.100 -0.053 0.000 0.772 357 P CB 0.475 32.151 31.700 -0.041 0.000 0.855 358 Q N 2.600 122.384 119.800 -0.028 0.000 2.096 358 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 358 Q C 1.277 177.265 176.000 -0.021 0.000 0.982 358 Q CA 2.378 58.184 55.803 0.005 0.000 0.850 358 Q CB -0.785 27.956 28.738 0.005 0.000 0.901 358 Q HN 0.547 nan 8.270 nan 0.000 0.422 359 D N -0.634 119.735 120.400 -0.051 0.000 2.178 359 D HA -0.164 4.476 4.640 0.001 0.000 0.202 359 D C 1.733 177.956 176.300 -0.129 0.000 0.974 359 D CA 1.159 55.114 54.000 -0.076 0.000 0.841 359 D CB -0.525 40.249 40.800 -0.044 0.000 0.953 359 D HN 0.479 nan 8.370 nan 0.000 0.478 360 I N -0.740 119.725 120.570 -0.174 0.000 2.286 360 I HA -0.208 3.962 4.170 0.001 0.000 0.245 360 I C 2.292 178.235 176.117 -0.290 0.000 1.104 360 I CA 0.690 61.807 61.300 -0.304 0.000 1.397 360 I CB -0.342 37.300 38.000 -0.597 0.000 1.072 360 I HN -0.090 nan 8.210 nan 0.000 0.417 361 Y N 2.561 122.670 120.300 -0.318 0.000 2.181 361 Y HA -0.272 4.279 4.550 0.001 0.000 0.288 361 Y C 2.351 178.097 175.900 -0.258 0.000 1.146 361 Y CA 1.523 59.472 58.100 -0.252 0.000 1.164 361 Y CB -0.487 37.881 38.460 -0.153 0.000 0.982 361 Y HN 0.200 nan 8.280 nan 0.000 0.515 362 N N -0.203 118.319 118.700 -0.297 0.000 2.104 362 N HA -0.181 4.560 4.740 0.001 0.000 0.190 362 N C 2.039 177.269 175.510 -0.467 0.000 1.024 362 N CA 1.676 54.501 53.050 -0.375 0.000 0.853 362 N CB -0.758 37.583 38.487 -0.243 0.000 1.008 362 N HN 0.299 nan 8.380 nan 0.000 0.424 363 V N 1.759 121.428 119.914 -0.409 0.000 2.295 363 V HA -0.237 3.884 4.120 0.001 0.000 0.246 363 V C 2.314 178.093 176.094 -0.525 0.000 1.049 363 V CA 1.473 63.539 62.300 -0.391 0.000 1.024 363 V CB -0.499 31.205 31.823 -0.199 0.000 0.648 363 V HN 0.267 nan 8.190 nan 0.000 0.447 364 M N -0.538 118.662 119.600 -0.666 0.000 2.088 364 M HA -0.218 4.262 4.480 0.001 0.000 0.256 364 M C 2.209 177.571 176.300 -1.564 0.000 1.071 364 M CA 1.919 56.516 55.300 -1.173 0.000 1.097 364 M CB -0.813 31.079 32.600 -1.180 0.000 1.315 364 M HN 0.230 nan 8.290 nan 0.000 0.406 365 V N 0.267 119.516 119.914 -1.109 0.000 2.407 365 V HA -0.277 3.844 4.120 0.001 0.000 0.248 365 V C 2.230 178.053 176.094 -0.451 0.000 1.055 365 V CA 1.876 63.778 62.300 -0.664 0.000 1.049 365 V CB -0.807 30.683 31.823 -0.555 0.000 0.662 365 V HN 0.536 nan 8.190 nan 0.000 0.455 366 Q N -1.350 118.170 119.800 -0.467 0.000 2.167 366 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 366 Q C 2.329 178.168 176.000 -0.269 0.000 0.970 366 Q CA 1.858 57.468 55.803 -0.322 0.000 0.855 366 Q CB -0.400 28.116 28.738 -0.370 0.000 0.911 366 Q HN 0.636 nan 8.270 nan 0.000 0.438 367 C N -0.504 118.536 119.300 -0.434 0.000 2.432 367 C HA -0.092 4.368 4.460 0.001 0.000 0.280 367 C C 1.065 175.915 174.990 -0.234 0.000 1.353 367 C CA 0.052 58.862 59.018 -0.347 0.000 1.766 367 C CB -0.689 26.750 27.740 -0.501 0.000 1.924 367 C HN 0.624 nan 8.230 nan 0.000 0.509 368 W N 1.164 122.230 121.300 -0.391 0.000 3.151 368 W HA 0.547 5.208 4.660 0.001 0.000 0.424 368 W C 0.760 177.235 176.519 -0.074 0.000 1.012 368 W CA -1.434 55.536 57.345 -0.625 0.000 2.018 368 W CB -1.325 27.573 29.460 -0.937 0.000 1.087 368 W HN 0.195 nan 8.180 nan 0.000 0.740 369 A N 0.779 123.716 122.820 0.194 0.000 2.546 369 A HA -0.089 4.232 4.320 0.001 0.000 0.243 369 A C 1.675 179.470 177.584 0.352 0.000 1.063 369 A CA 0.381 52.550 52.037 0.220 0.000 0.757 369 A CB 0.067 19.142 19.000 0.126 0.000 0.991 369 A HN 0.445 nan 8.150 nan 0.000 0.503 370 H N 2.304 121.516 119.070 0.238 0.000 2.319 370 H HA -0.071 4.486 4.556 0.001 0.000 0.297 370 H C 0.229 175.629 175.328 0.121 0.000 1.097 370 H CA 1.924 58.087 56.048 0.191 0.000 1.285 370 H CB 0.152 29.975 29.762 0.102 0.000 1.368 370 H HN 0.644 nan 8.280 nan 0.000 0.495 371 K N 1.390 121.924 120.400 0.222 0.000 2.349 371 K HA 0.054 4.375 4.320 0.001 0.000 0.288 371 K C -1.733 174.917 176.600 0.083 0.000 1.058 371 K CA -1.597 54.770 56.287 0.133 0.000 0.953 371 K CB 1.355 33.937 32.500 0.136 0.000 0.997 371 K HN 0.206 nan 8.250 nan 0.000 0.477 372 P HA -0.239 nan 4.420 nan 0.000 0.217 372 P C 0.281 177.625 177.300 0.074 0.000 1.151 372 P CA 1.457 64.593 63.100 0.060 0.000 0.849 372 P CB 0.242 31.959 31.700 0.029 0.000 0.787 373 E N -1.207 119.032 120.200 0.065 0.000 2.482 373 E HA -0.086 4.264 4.350 0.001 0.000 0.196 373 E C 1.036 177.670 176.600 0.056 0.000 1.047 373 E CA 0.702 57.138 56.400 0.060 0.000 0.869 373 E CB -1.149 28.583 29.700 0.053 0.000 0.836 373 E HN 0.238 nan 8.360 nan 0.000 0.520 374 D N 0.587 121.025 120.400 0.063 0.000 2.363 374 D HA 0.017 4.658 4.640 0.001 0.000 0.220 374 D C 0.047 176.375 176.300 0.045 0.000 0.994 374 D CA 0.299 54.331 54.000 0.054 0.000 0.890 374 D CB 0.056 40.893 40.800 0.063 0.000 0.906 374 D HN 0.042 nan 8.370 nan 0.000 0.530 375 R N 1.372 121.905 120.500 0.055 0.000 2.441 375 R HA 0.280 4.621 4.340 0.001 0.000 0.284 375 R C -2.109 174.193 176.300 0.004 0.000 1.070 375 R CA -1.214 54.905 56.100 0.032 0.000 1.047 375 R CB 0.555 30.898 30.300 0.073 0.000 1.016 375 R HN -0.011 nan 8.270 nan 0.000 0.477 376 P HA 0.028 nan 4.420 nan 0.000 0.274 376 P C -0.495 176.726 177.300 -0.132 0.000 1.231 376 P CA -0.408 62.693 63.100 0.002 0.000 0.790 376 P CB 0.788 32.564 31.700 0.126 0.000 0.951 377 T N -1.211 113.277 114.554 -0.111 0.000 2.766 377 T HA 0.150 4.500 4.350 0.001 0.000 0.295 377 T C 1.075 175.619 174.700 -0.261 0.000 1.024 377 T CA -0.098 61.903 62.100 -0.165 0.000 1.018 377 T CB -0.107 68.718 68.868 -0.071 0.000 1.002 377 T HN 0.172 nan 8.240 nan 0.000 0.532 378 F N 0.118 120.006 119.950 -0.104 0.000 2.293 378 F HA 0.022 4.550 4.527 0.001 0.000 0.300 378 F C 2.581 178.295 175.800 -0.143 0.000 1.086 378 F CA 0.554 58.450 58.000 -0.173 0.000 1.375 378 F CB -0.441 38.451 39.000 -0.180 0.000 1.045 378 F HN 0.341 nan 8.300 nan 0.000 0.516 379 V N -0.255 119.678 119.914 0.032 0.000 2.358 379 V HA -0.276 3.844 4.120 0.001 0.000 0.246 379 V C 2.527 178.560 176.094 -0.100 0.000 1.047 379 V CA 1.734 64.022 62.300 -0.021 0.000 1.035 379 V CB -1.157 30.649 31.823 -0.028 0.000 0.658 379 V HN 0.346 nan 8.190 nan 0.000 0.452 380 A N -0.288 122.442 122.820 -0.150 0.000 1.898 380 A HA -0.142 4.179 4.320 0.001 0.000 0.216 380 A C 2.219 179.614 177.584 -0.315 0.000 1.181 380 A CA 1.653 53.496 52.037 -0.323 0.000 0.620 380 A CB -0.536 18.314 19.000 -0.250 0.000 0.819 380 A HN 0.481 nan 8.150 nan 0.000 0.442 381 L N -0.815 120.370 121.223 -0.063 0.000 2.042 381 L HA -0.229 4.111 4.340 0.001 0.000 0.210 381 L C 2.813 179.728 176.870 0.075 0.000 1.076 381 L CA 1.910 56.800 54.840 0.085 0.000 0.749 381 L CB -0.455 41.529 42.059 -0.126 0.000 0.893 381 L HN 0.502 nan 8.230 nan 0.000 0.432 382 R N 0.097 120.601 120.500 0.008 0.000 2.091 382 R HA -0.203 4.137 4.340 0.001 0.000 0.238 382 R C 1.784 178.092 176.300 0.013 0.000 1.136 382 R CA 2.102 58.227 56.100 0.041 0.000 0.959 382 R CB -0.231 30.087 30.300 0.030 0.000 0.856 382 R HN 0.373 nan 8.270 nan 0.000 0.437 383 D N -0.206 120.139 120.400 -0.093 0.000 2.123 383 D HA -0.122 4.518 4.640 0.001 0.000 0.200 383 D C 1.858 178.108 176.300 -0.082 0.000 0.976 383 D CA 1.165 55.085 54.000 -0.134 0.000 0.831 383 D CB -0.401 40.246 40.800 -0.255 0.000 0.974 383 D HN 0.261 nan 8.370 nan 0.000 0.469 384 F N 0.899 120.848 119.950 -0.002 0.000 2.120 384 F HA -0.161 4.366 4.527 0.001 0.000 0.300 384 F C 2.443 178.247 175.800 0.005 0.000 1.095 384 F CA 0.505 58.499 58.000 -0.010 0.000 1.249 384 F CB -0.259 38.723 39.000 -0.030 0.000 0.995 384 F HN -0.080 nan 8.300 nan 0.000 0.480 385 L N -0.500 120.851 121.223 0.212 0.000 2.072 385 L HA -0.190 4.150 4.340 0.001 0.000 0.205 385 L C 2.309 179.248 176.870 0.115 0.000 1.079 385 L CA 0.864 55.800 54.840 0.160 0.000 0.752 385 L CB -0.590 41.588 42.059 0.198 0.000 0.906 385 L HN 0.173 nan 8.230 nan 0.000 0.436 386 L N -0.427 120.851 121.223 0.091 0.000 2.083 386 L HA -0.217 4.123 4.340 0.001 0.000 0.209 386 L C 2.393 179.297 176.870 0.057 0.000 1.083 386 L CA 1.314 56.193 54.840 0.065 0.000 0.752 386 L CB -0.390 41.694 42.059 0.043 0.000 0.899 386 L HN 0.282 nan 8.230 nan 0.000 0.433 387 E N -0.276 119.962 120.200 0.063 0.000 2.268 387 E HA -0.148 4.202 4.350 0.001 0.000 0.195 387 E C 2.182 178.818 176.600 0.060 0.000 0.995 387 E CA 0.834 57.271 56.400 0.061 0.000 0.836 387 E CB -0.038 29.708 29.700 0.078 0.000 0.763 387 E HN 0.496 nan 8.360 nan 0.000 0.491 388 A N 0.255 123.114 122.820 0.065 0.000 1.930 388 A HA -0.053 4.267 4.320 0.001 0.000 0.215 388 A C 0.485 178.093 177.584 0.039 0.000 1.176 388 A CA 0.795 52.858 52.037 0.042 0.000 0.632 388 A CB 0.079 19.097 19.000 0.029 0.000 0.819 388 A HN 0.196 nan 8.150 nan 0.000 0.445 389 Q N 0.000 119.830 119.800 0.050 0.000 2.315 389 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 389 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 389 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 389 Q HN 0.000 nan 8.270 nan 0.000 0.481