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 3h0z_1_A DATA FIRST_RESID 128 DATA SEQUENCE WALEDFEIGR PLGKGKFGNV YLAREKQSKF ILALKVLFKA QLEKAGVEHQ DATA SEQUENCE LRREVEIQSH LRHPNILRLY GYFHDATRVY LILEYAPLGT VYRELQKLSK DATA SEQUENCE FDEQRTATYI TELANALSYC HSKRVIHRDI KPENLLLGSA GELKIADFGW DATA SEQUENCE SXXXXXXXXX XXXXTLDYLP PEMIEGRMHD EKVDLWSLGV LCYEFLVGKP DATA SEQUENCE PFEANTYQET YKRISRVEFT FPDFVTEGAR DLISRLLKHN PSQRPMLREV DATA SEQUENCE LEHPWITANS S 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 128 W HA 0.000 nan 4.660 nan 0.000 0.303 128 W C 0.000 176.081 176.519 -0.729 0.000 1.175 128 W CA 0.000 57.120 57.345 -0.376 0.000 1.226 128 W CB 0.000 29.316 29.460 -0.240 0.000 1.126 129 A N 0.222 122.654 122.820 -0.646 0.000 2.586 129 A HA 0.577 4.896 4.320 -0.001 0.000 0.290 129 A C -0.679 176.671 177.584 -0.390 0.000 1.086 129 A CA -0.550 51.036 52.037 -0.752 0.000 0.665 129 A CB 1.011 19.838 19.000 -0.288 0.000 1.279 129 A HN 0.991 nan 8.150 nan 0.000 0.423 130 L N 0.766 121.912 121.223 -0.128 0.000 2.131 130 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 130 L C 2.235 179.153 176.870 0.080 0.000 1.092 130 L CA 3.065 57.919 54.840 0.024 0.000 0.759 130 L CB -0.759 41.235 42.059 -0.109 0.000 0.903 130 L HN 0.922 nan 8.230 nan 0.000 0.435 131 E N -2.281 117.914 120.200 -0.008 0.000 2.418 131 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 131 E C 0.901 177.457 176.600 -0.073 0.000 1.026 131 E CA 0.971 57.355 56.400 -0.027 0.000 0.862 131 E CB -0.323 29.347 29.700 -0.051 0.000 0.799 131 E HN 0.424 nan 8.360 nan 0.000 0.518 132 D N -0.046 120.270 120.400 -0.139 0.000 2.347 132 D HA 0.075 4.714 4.640 -0.001 0.000 0.213 132 D C -0.478 175.498 176.300 -0.539 0.000 0.985 132 D CA 0.544 54.322 54.000 -0.370 0.000 0.879 132 D CB 0.072 40.574 40.800 -0.496 0.000 0.919 132 D HN 0.157 nan 8.370 nan 0.000 0.526 133 F N 0.446 120.404 119.950 0.014 0.000 2.561 133 F HA 0.361 4.888 4.527 -0.001 0.000 0.321 133 F C 0.583 176.380 175.800 -0.005 0.000 1.065 133 F CA -1.162 56.851 58.000 0.021 0.000 0.934 133 F CB 1.449 40.466 39.000 0.028 0.000 1.215 133 F HN -0.422 nan 8.300 nan 0.000 0.471 134 E N 2.344 122.650 120.200 0.176 0.000 2.146 134 E HA 0.413 4.762 4.350 -0.001 0.000 0.282 134 E C -0.721 175.929 176.600 0.083 0.000 0.989 134 E CA -0.384 56.071 56.400 0.092 0.000 0.799 134 E CB 1.456 31.187 29.700 0.052 0.000 1.088 134 E HN 0.425 nan 8.360 nan 0.000 0.397 135 I N 2.439 123.035 120.570 0.043 0.000 2.472 135 I HA 0.233 4.403 4.170 -0.001 0.000 0.290 135 I C 0.979 177.114 176.117 0.029 0.000 1.016 135 I CA -0.104 61.203 61.300 0.010 0.000 1.348 135 I CB 1.269 39.220 38.000 -0.081 0.000 1.417 135 I HN 0.552 nan 8.210 nan 0.000 0.521 136 G N 4.676 113.511 108.800 0.058 0.000 2.890 136 G HA2 0.480 4.440 3.960 -0.001 0.000 0.189 136 G HA3 0.480 4.440 3.960 -0.001 0.000 0.189 136 G C -0.422 174.559 174.900 0.135 0.000 1.342 136 G CA -0.862 44.278 45.100 0.066 0.000 1.026 136 G HN 0.702 nan 8.290 nan 0.000 0.579 137 R N 0.238 120.804 120.500 0.111 0.000 2.738 137 R HA 0.339 4.678 4.340 -0.001 0.000 0.268 137 R C -2.420 173.974 176.300 0.158 0.000 1.062 137 R CA -0.824 55.353 56.100 0.129 0.000 1.158 137 R CB -0.209 30.132 30.300 0.068 0.000 1.046 137 R HN 0.232 nan 8.270 nan 0.000 0.493 138 P HA 0.022 nan 4.420 nan 0.000 0.274 138 P C -0.117 177.106 177.300 -0.130 0.000 1.231 138 P CA -0.217 62.751 63.100 -0.221 0.000 0.790 138 P CB 0.801 32.301 31.700 -0.333 0.000 0.951 139 L N 0.446 121.570 121.223 -0.166 0.000 2.408 139 L HA 0.361 4.700 4.340 -0.001 0.000 0.215 139 L C 1.433 178.241 176.870 -0.103 0.000 1.081 139 L CA 0.850 55.645 54.840 -0.075 0.000 0.840 139 L CB -0.216 41.833 42.059 -0.018 0.000 1.002 139 L HN 0.670 nan 8.230 nan 0.000 0.468 140 G N -1.121 107.579 108.800 -0.166 0.000 2.368 140 G HA2 0.170 4.129 3.960 -0.001 0.000 0.269 140 G HA3 0.170 4.129 3.960 -0.001 0.000 0.269 140 G C -1.069 173.731 174.900 -0.167 0.000 1.291 140 G CA -0.336 44.675 45.100 -0.150 0.000 0.903 140 G HN -0.058 nan 8.290 nan 0.000 0.483 141 K N -2.791 117.521 120.400 -0.147 0.000 1.079 141 K HA -0.000 4.319 4.320 -0.001 0.000 0.797 141 K C 0.994 177.527 176.600 -0.111 0.000 2.041 141 K CA 1.797 58.002 56.287 -0.136 0.000 1.300 141 K CB -1.340 31.076 32.500 -0.139 0.000 2.431 141 K HN 2.277 nan 8.250 nan 0.000 0.332 142 G N -0.857 107.889 108.800 -0.091 0.000 4.178 142 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.188 142 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.188 142 G C 0.641 175.502 174.900 -0.065 0.000 0.968 142 G CA 0.672 45.732 45.100 -0.067 0.000 0.965 142 G HN 0.414 nan 8.290 nan 0.000 0.396 143 K N 0.192 120.524 120.400 -0.114 0.000 1.973 143 K HA 0.097 4.417 4.320 -0.001 0.000 0.212 143 K C 1.974 178.430 176.600 -0.240 0.000 1.047 143 K CA 1.412 57.566 56.287 -0.221 0.000 0.937 143 K CB -0.379 31.925 32.500 -0.326 0.000 0.721 143 K HN 0.239 nan 8.250 nan 0.000 0.440 144 F N -0.298 119.627 119.950 -0.041 0.000 2.220 144 F HA 0.196 4.722 4.527 -0.001 0.000 0.290 144 F C 1.347 177.161 175.800 0.024 0.000 1.080 144 F CA 0.932 58.922 58.000 -0.017 0.000 1.318 144 F CB -0.069 38.865 39.000 -0.109 0.000 1.063 144 F HN 0.163 nan 8.300 nan 0.000 0.498 145 G N -0.667 108.213 108.800 0.134 0.000 2.759 145 G HA2 0.351 4.310 3.960 -0.001 0.000 0.297 145 G HA3 0.351 4.310 3.960 -0.001 0.000 0.297 145 G C -1.560 173.337 174.900 -0.005 0.000 1.434 145 G CA -0.879 44.267 45.100 0.077 0.000 0.980 145 G HN 0.000 nan 8.290 nan 0.000 0.531 146 N N -0.965 117.742 118.700 0.013 0.000 2.467 146 N HA 0.435 5.174 4.740 -0.001 0.000 0.262 146 N C -0.438 174.963 175.510 -0.182 0.000 1.234 146 N CA -0.186 52.772 53.050 -0.154 0.000 0.952 146 N CB 2.413 40.727 38.487 -0.289 0.000 1.158 146 N HN 0.405 nan 8.380 nan 0.000 0.463 147 V N 2.662 122.396 119.914 -0.299 0.000 2.444 147 V HA 0.455 4.574 4.120 -0.001 0.000 0.294 147 V C -1.625 174.329 176.094 -0.234 0.000 1.022 147 V CA -0.417 61.790 62.300 -0.155 0.000 0.850 147 V CB 0.153 31.914 31.823 -0.104 0.000 0.992 147 V HN 0.563 nan 8.190 nan 0.000 0.426 148 Y N 4.823 125.120 120.300 -0.005 0.000 2.446 148 Y HA 0.534 5.084 4.550 -0.001 0.000 0.338 148 Y C 0.401 176.292 175.900 -0.016 0.000 1.055 148 Y CA -0.855 57.245 58.100 0.000 0.000 1.101 148 Y CB 1.870 40.333 38.460 0.006 0.000 1.221 148 Y HN 0.526 nan 8.280 nan 0.000 0.460 149 L N 2.802 124.100 121.223 0.125 0.000 2.525 149 L HA 0.300 4.639 4.340 -0.001 0.000 0.278 149 L C 0.013 176.885 176.870 0.004 0.000 1.218 149 L CA 0.241 55.075 54.840 -0.011 0.000 0.878 149 L CB 0.186 42.211 42.059 -0.057 0.000 1.127 149 L HN 0.844 nan 8.230 nan 0.000 0.492 150 A N 5.641 128.421 122.820 -0.067 0.000 2.515 150 A HA 0.799 5.119 4.320 -0.001 0.000 0.296 150 A C -1.000 176.575 177.584 -0.014 0.000 1.094 150 A CA -0.730 51.300 52.037 -0.012 0.000 0.718 150 A CB 1.818 20.799 19.000 -0.032 0.000 1.307 150 A HN 0.744 nan 8.150 nan 0.000 0.408 151 R N 1.358 121.914 120.500 0.093 0.000 2.538 151 R HA 0.354 4.693 4.340 -0.001 0.000 0.292 151 R C -1.106 175.319 176.300 0.209 0.000 1.008 151 R CA -0.409 55.745 56.100 0.090 0.000 0.896 151 R CB 1.430 31.745 30.300 0.025 0.000 1.187 151 R HN 0.765 nan 8.270 nan 0.000 0.440 152 E N 3.824 124.155 120.200 0.219 0.000 2.299 152 E HA 0.003 4.352 4.350 -0.001 0.000 0.272 152 E C 0.072 176.692 176.600 0.034 0.000 1.043 152 E CA 0.189 56.656 56.400 0.112 0.000 0.895 152 E CB 1.047 30.838 29.700 0.153 0.000 1.011 152 E HN 0.582 nan 8.360 nan 0.000 0.432 153 K N 3.065 123.434 120.400 -0.052 0.000 2.152 153 K HA -0.239 4.080 4.320 -0.001 0.000 0.206 153 K C 1.784 178.370 176.600 -0.023 0.000 1.048 153 K CA 1.258 57.524 56.287 -0.036 0.000 0.933 153 K CB 0.129 32.585 32.500 -0.073 0.000 0.721 153 K HN 0.369 nan 8.250 nan 0.000 0.447 154 Q N 0.564 120.349 119.800 -0.026 0.000 2.020 154 Q HA -0.081 4.258 4.340 -0.001 0.000 0.198 154 Q C 1.879 177.886 176.000 0.012 0.000 0.974 154 Q CA 2.102 57.894 55.803 -0.019 0.000 0.829 154 Q CB 0.124 28.845 28.738 -0.028 0.000 0.894 154 Q HN 0.297 nan 8.270 nan 0.000 0.433 155 S N -1.203 114.525 115.700 0.046 0.000 2.503 155 S HA 0.164 4.634 4.470 -0.001 0.000 0.215 155 S C 0.175 174.834 174.600 0.098 0.000 1.003 155 S CA 0.124 58.364 58.200 0.067 0.000 0.910 155 S CB 0.091 63.337 63.200 0.078 0.000 0.790 155 S HN 0.378 nan 8.310 nan 0.000 0.514 156 K N 0.330 120.786 120.400 0.093 0.000 3.069 156 K HA -0.197 4.123 4.320 -0.001 0.000 0.267 156 K C -0.591 176.089 176.600 0.132 0.000 1.082 156 K CA 0.589 56.927 56.287 0.085 0.000 0.782 156 K CB -2.253 30.279 32.500 0.053 0.000 1.230 156 K HN 0.566 nan 8.250 nan 0.000 0.488 157 F N 1.622 121.579 119.950 0.012 0.000 2.394 157 F HA 0.358 4.884 4.527 -0.001 0.000 0.340 157 F C 0.498 176.308 175.800 0.016 0.000 1.105 157 F CA -1.386 56.621 58.000 0.011 0.000 1.124 157 F CB 0.618 39.618 39.000 -0.000 0.000 1.145 157 F HN -0.098 nan 8.300 nan 0.000 0.505 158 I N 7.175 127.284 120.570 -0.769 0.000 2.428 158 I HA 0.317 4.486 4.170 -0.001 0.000 0.289 158 I C -0.363 175.327 176.117 -0.711 0.000 1.019 158 I CA -0.336 60.588 61.300 -0.626 0.000 1.351 158 I CB 0.791 38.464 38.000 -0.544 0.000 1.412 158 I HN 0.635 nan 8.210 nan 0.000 0.513 159 L N 3.837 124.851 121.223 -0.349 0.000 2.892 159 L HA 0.929 5.268 4.340 -0.001 0.000 0.269 159 L C -0.770 176.080 176.870 -0.032 0.000 1.058 159 L CA -0.967 53.829 54.840 -0.074 0.000 0.923 159 L CB 1.180 43.300 42.059 0.101 0.000 1.518 159 L HN 0.488 nan 8.230 nan 0.000 0.402 160 A N 0.908 123.776 122.820 0.081 0.000 2.337 160 A HA 0.919 5.238 4.320 -0.001 0.000 0.331 160 A C -1.224 176.376 177.584 0.025 0.000 1.137 160 A CA -0.646 51.434 52.037 0.072 0.000 0.807 160 A CB 1.511 20.586 19.000 0.124 0.000 1.250 160 A HN 0.834 nan 8.150 nan 0.000 0.468 161 L N 1.545 122.789 121.223 0.034 0.000 2.439 161 L HA 0.467 4.806 4.340 -0.001 0.000 0.270 161 L C -0.827 176.100 176.870 0.095 0.000 0.972 161 L CA -0.302 54.545 54.840 0.012 0.000 0.836 161 L CB 1.684 43.708 42.059 -0.059 0.000 1.255 161 L HN 0.911 nan 8.230 nan 0.000 0.404 162 K N 3.268 123.693 120.400 0.042 0.000 2.185 162 K HA 0.587 4.906 4.320 -0.001 0.000 0.269 162 K C -1.155 175.438 176.600 -0.012 0.000 0.987 162 K CA -0.537 55.760 56.287 0.017 0.000 0.865 162 K CB 1.827 34.296 32.500 -0.053 0.000 1.090 162 K HN 0.411 nan 8.250 nan 0.000 0.450 163 V N 6.437 126.341 119.914 -0.016 0.000 2.313 163 V HA 0.309 4.428 4.120 -0.001 0.000 0.278 163 V C -0.400 175.508 176.094 -0.311 0.000 1.017 163 V CA -0.794 61.349 62.300 -0.262 0.000 0.823 163 V CB 0.859 32.562 31.823 -0.200 0.000 1.010 163 V HN 0.655 nan 8.190 nan 0.000 0.443 164 L N 4.969 125.979 121.223 -0.356 0.000 2.322 164 L HA 0.594 4.934 4.340 -0.001 0.000 0.279 164 L C -0.593 176.095 176.870 -0.303 0.000 1.036 164 L CA -0.292 54.441 54.840 -0.178 0.000 0.807 164 L CB 1.384 43.416 42.059 -0.045 0.000 1.226 164 L HN 0.397 nan 8.230 nan 0.000 0.433 165 F N 1.829 121.783 119.950 0.007 0.000 2.410 165 F HA 0.305 4.831 4.527 -0.001 0.000 0.349 165 F C 1.340 177.163 175.800 0.038 0.000 1.117 165 F CA -0.403 57.600 58.000 0.005 0.000 1.104 165 F CB 1.239 40.252 39.000 0.021 0.000 1.122 165 F HN 0.439 nan 8.300 nan 0.000 0.483 166 K N 2.233 122.729 120.400 0.161 0.000 2.032 166 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 166 K C 2.122 178.800 176.600 0.130 0.000 1.048 166 K CA 1.539 57.892 56.287 0.110 0.000 0.927 166 K CB -0.191 32.353 32.500 0.074 0.000 0.712 166 K HN 0.759 nan 8.250 nan 0.000 0.441 167 A N 1.212 124.119 122.820 0.145 0.000 1.902 167 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 167 A C 2.188 179.843 177.584 0.118 0.000 1.181 167 A CA 1.221 53.323 52.037 0.109 0.000 0.623 167 A CB -0.435 18.616 19.000 0.086 0.000 0.818 167 A HN 0.209 nan 8.150 nan 0.000 0.443 168 Q N -0.237 119.657 119.800 0.156 0.000 2.135 168 Q HA -0.111 4.228 4.340 -0.001 0.000 0.204 168 Q C 2.036 178.188 176.000 0.254 0.000 0.981 168 Q CA 1.347 57.246 55.803 0.161 0.000 0.856 168 Q CB -0.285 28.558 28.738 0.175 0.000 0.902 168 Q HN 0.734 nan 8.270 nan 0.000 0.425 169 L N 0.039 121.424 121.223 0.270 0.000 2.156 169 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 169 L C 2.197 179.169 176.870 0.170 0.000 1.095 169 L CA 0.926 55.920 54.840 0.257 0.000 0.770 169 L CB -0.215 41.938 42.059 0.157 0.000 0.914 169 L HN 0.198 nan 8.230 nan 0.000 0.439 170 E N 0.016 120.290 120.200 0.124 0.000 2.152 170 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 170 E C 2.106 178.754 176.600 0.081 0.000 0.983 170 E CA 0.794 57.243 56.400 0.082 0.000 0.818 170 E CB 0.147 29.884 29.700 0.062 0.000 0.758 170 E HN 0.403 nan 8.360 nan 0.000 0.467 171 K N 0.404 120.859 120.400 0.093 0.000 2.097 171 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 171 K C 2.141 178.797 176.600 0.093 0.000 1.050 171 K CA 1.000 57.331 56.287 0.073 0.000 0.938 171 K CB -0.027 32.506 32.500 0.054 0.000 0.718 171 K HN 0.018 nan 8.250 nan 0.000 0.442 172 A N 0.696 123.612 122.820 0.160 0.000 2.014 172 A HA 0.055 4.374 4.320 -0.001 0.000 0.218 172 A C 1.469 179.140 177.584 0.144 0.000 1.163 172 A CA 1.190 53.350 52.037 0.206 0.000 0.652 172 A CB -0.555 18.715 19.000 0.449 0.000 0.808 172 A HN 0.429 nan 8.150 nan 0.000 0.449 173 G N -0.987 107.879 108.800 0.111 0.000 2.225 173 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.264 173 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.264 173 G C 0.618 175.543 174.900 0.042 0.000 1.060 173 G CA 0.830 45.966 45.100 0.060 0.000 0.833 173 G HN 1.677 nan 8.290 nan 0.000 0.498 174 V N -3.294 116.643 119.914 0.038 0.000 3.376 174 V HA 0.476 4.595 4.120 -0.001 0.000 0.313 174 V C 1.584 177.616 176.094 -0.105 0.000 1.393 174 V CA 1.271 63.544 62.300 -0.044 0.000 1.125 174 V CB 0.550 32.315 31.823 -0.097 0.000 1.037 174 V HN 0.399 nan 8.190 nan 0.000 0.440 175 E N 0.774 120.951 120.200 -0.038 0.000 2.118 175 E HA -0.292 4.057 4.350 -0.001 0.000 0.195 175 E C 2.003 178.570 176.600 -0.056 0.000 0.992 175 E CA 1.849 58.223 56.400 -0.044 0.000 0.804 175 E CB -0.100 29.601 29.700 0.001 0.000 0.741 175 E HN 0.814 nan 8.360 nan 0.000 0.458 176 H N 0.078 119.058 119.070 -0.150 0.000 2.462 176 H HA 0.048 4.603 4.556 -0.001 0.000 0.292 176 H C 1.801 176.984 175.328 -0.241 0.000 1.049 176 H CA 1.229 57.179 56.048 -0.163 0.000 1.334 176 H CB 0.266 29.958 29.762 -0.117 0.000 1.404 176 H HN 0.180 nan 8.280 nan 0.000 0.544 177 Q N -0.765 118.893 119.800 -0.235 0.000 2.172 177 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 177 Q C 1.987 177.533 176.000 -0.757 0.000 0.964 177 Q CA 0.887 56.432 55.803 -0.431 0.000 0.855 177 Q CB 0.046 28.559 28.738 -0.375 0.000 0.918 177 Q HN 0.343 nan 8.270 nan 0.000 0.444 178 L N 0.692 121.474 121.223 -0.735 0.000 2.093 178 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 178 L C 1.986 178.546 176.870 -0.517 0.000 1.085 178 L CA 1.667 56.055 54.840 -0.754 0.000 0.755 178 L CB -0.135 41.713 42.059 -0.352 0.000 0.904 178 L HN -0.018 nan 8.230 nan 0.000 0.435 179 R N -0.934 119.315 120.500 -0.417 0.000 2.090 179 R HA -0.084 4.255 4.340 -0.001 0.000 0.228 179 R C 2.423 178.492 176.300 -0.384 0.000 1.110 179 R CA 1.045 56.917 56.100 -0.379 0.000 0.973 179 R CB -0.363 29.722 30.300 -0.358 0.000 0.869 179 R HN 0.333 nan 8.270 nan 0.000 0.440 180 R N 0.915 121.156 120.500 -0.431 0.000 2.105 180 R HA -0.211 4.128 4.340 -0.001 0.000 0.239 180 R C 1.884 178.003 176.300 -0.302 0.000 1.135 180 R CA 1.801 57.684 56.100 -0.361 0.000 0.967 180 R CB 0.014 30.101 30.300 -0.355 0.000 0.861 180 R HN 0.105 nan 8.270 nan 0.000 0.442 181 E N -0.274 119.704 120.200 -0.371 0.000 2.047 181 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 181 E C 1.859 178.390 176.600 -0.116 0.000 0.987 181 E CA 1.364 57.629 56.400 -0.225 0.000 0.799 181 E CB -0.054 29.416 29.700 -0.384 0.000 0.752 181 E HN 0.113 nan 8.360 nan 0.000 0.449 182 V N 0.677 120.470 119.914 -0.203 0.000 2.407 182 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 182 V C 2.261 178.320 176.094 -0.059 0.000 1.055 182 V CA 2.118 64.318 62.300 -0.167 0.000 1.049 182 V CB -0.530 31.050 31.823 -0.405 0.000 0.662 182 V HN 0.256 nan 8.190 nan 0.000 0.455 183 E N -0.084 120.061 120.200 -0.091 0.000 2.072 183 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 183 E C 2.122 178.740 176.600 0.031 0.000 0.985 183 E CA 0.975 57.362 56.400 -0.021 0.000 0.801 183 E CB -0.163 29.479 29.700 -0.097 0.000 0.750 183 E HN 0.361 nan 8.360 nan 0.000 0.452 184 I N 0.999 121.546 120.570 -0.038 0.000 2.163 184 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 184 I C 2.005 178.198 176.117 0.125 0.000 1.085 184 I CA 1.468 62.759 61.300 -0.015 0.000 1.347 184 I CB -0.900 37.053 38.000 -0.078 0.000 1.044 184 I HN 0.288 nan 8.210 nan 0.000 0.408 185 Q N 0.131 120.016 119.800 0.141 0.000 2.364 185 Q HA -0.096 4.244 4.340 -0.001 0.000 0.207 185 Q C 2.248 178.346 176.000 0.164 0.000 0.970 185 Q CA 1.443 57.348 55.803 0.171 0.000 0.888 185 Q CB -0.242 28.580 28.738 0.140 0.000 0.951 185 Q HN 0.637 nan 8.270 nan 0.000 0.469 186 S N -0.979 114.821 115.700 0.166 0.000 2.489 186 S HA -0.056 4.413 4.470 -0.001 0.000 0.228 186 S C 1.497 176.138 174.600 0.069 0.000 0.995 186 S CA 0.453 58.731 58.200 0.129 0.000 0.934 186 S CB -0.134 63.140 63.200 0.122 0.000 0.771 186 S HN 0.422 nan 8.310 nan 0.000 0.522 187 H N 0.519 119.636 119.070 0.080 0.000 2.393 187 H HA 0.381 4.936 4.556 -0.001 0.000 0.307 187 H C 0.290 175.706 175.328 0.146 0.000 1.038 187 H CA 0.080 56.180 56.048 0.087 0.000 1.351 187 H CB 0.064 29.851 29.762 0.042 0.000 1.464 187 H HN 0.300 nan 8.280 nan 0.000 0.575 188 L N 3.276 124.685 121.223 0.310 0.000 2.361 188 L HA 0.206 4.545 4.340 -0.001 0.000 0.278 188 L C -0.024 177.041 176.870 0.325 0.000 1.113 188 L CA 0.061 55.129 54.840 0.379 0.000 0.849 188 L CB 0.423 42.692 42.059 0.350 0.000 1.155 188 L HN 0.040 nan 8.230 nan 0.000 0.452 189 R N 2.735 123.413 120.500 0.297 0.000 2.532 189 R HA 0.543 4.882 4.340 -0.001 0.000 0.297 189 R C -1.382 174.910 176.300 -0.014 0.000 0.984 189 R CA -0.989 55.191 56.100 0.133 0.000 0.884 189 R CB 2.328 32.679 30.300 0.086 0.000 1.182 189 R HN 0.586 nan 8.270 nan 0.000 0.442 190 H N 2.193 121.200 119.070 -0.104 0.000 3.029 190 H HA 0.287 4.842 4.556 -0.001 0.000 0.358 190 H C -2.095 173.191 175.328 -0.071 0.000 1.129 190 H CA -1.255 54.676 56.048 -0.195 0.000 1.230 190 H CB 2.418 32.040 29.762 -0.233 0.000 1.827 190 H HN 0.211 nan 8.280 nan 0.000 0.530 191 P HA -0.109 nan 4.420 nan 0.000 0.219 191 P C 0.125 177.362 177.300 -0.104 0.000 1.146 191 P CA 1.127 64.078 63.100 -0.248 0.000 0.808 191 P CB 0.311 31.828 31.700 -0.306 0.000 0.779 192 N N -0.435 118.262 118.700 -0.006 0.000 2.320 192 N HA 0.170 4.909 4.740 -0.001 0.000 0.237 192 N C 0.013 175.615 175.510 0.155 0.000 1.129 192 N CA 0.258 53.386 53.050 0.130 0.000 0.854 192 N CB 0.634 39.247 38.487 0.210 0.000 1.083 192 N HN 0.261 nan 8.380 nan 0.000 0.504 193 I N 0.996 121.644 120.570 0.131 0.000 2.534 193 I HA 0.238 4.408 4.170 -0.001 0.000 0.288 193 I C -0.016 176.119 176.117 0.030 0.000 1.077 193 I CA -0.695 60.661 61.300 0.094 0.000 1.051 193 I CB 2.648 40.770 38.000 0.203 0.000 1.234 193 I HN -0.224 nan 8.210 nan 0.000 0.425 194 L N 6.035 127.239 121.223 -0.032 0.000 2.559 194 L HA 0.110 4.449 4.340 -0.001 0.000 0.274 194 L C 0.539 177.362 176.870 -0.079 0.000 1.205 194 L CA 0.014 54.814 54.840 -0.067 0.000 0.907 194 L CB 0.046 42.051 42.059 -0.091 0.000 1.153 194 L HN 0.497 nan 8.230 nan 0.000 0.490 195 R N 4.471 124.879 120.500 -0.153 0.000 2.389 195 R HA 0.210 4.550 4.340 -0.001 0.000 0.295 195 R C -0.364 175.727 176.300 -0.349 0.000 1.075 195 R CA -0.454 55.507 56.100 -0.231 0.000 1.005 195 R CB 0.751 30.839 30.300 -0.353 0.000 0.987 195 R HN 0.522 nan 8.270 nan 0.000 0.452 196 L N 4.078 125.207 121.223 -0.157 0.000 2.261 196 L HA 0.134 4.473 4.340 -0.001 0.000 0.289 196 L C 0.231 177.077 176.870 -0.040 0.000 1.059 196 L CA -0.264 54.520 54.840 -0.092 0.000 0.816 196 L CB 0.403 42.489 42.059 0.045 0.000 1.191 196 L HN 0.561 nan 8.230 nan 0.000 0.431 197 Y N 4.208 124.566 120.300 0.097 0.000 2.243 197 Y HA 0.276 4.825 4.550 -0.001 0.000 0.293 197 Y C 1.469 177.421 175.900 0.086 0.000 1.124 197 Y CA 0.368 58.514 58.100 0.076 0.000 1.159 197 Y CB -0.131 38.351 38.460 0.037 0.000 1.008 197 Y HN 0.606 nan 8.280 nan 0.000 0.527 198 G N -2.052 106.903 108.800 0.257 0.000 2.488 198 G HA2 0.479 4.438 3.960 -0.001 0.000 0.301 198 G HA3 0.479 4.438 3.960 -0.001 0.000 0.301 198 G C -2.122 173.001 174.900 0.372 0.000 1.339 198 G CA -0.498 44.764 45.100 0.270 0.000 0.803 198 G HN 0.097 nan 8.290 nan 0.000 0.482 199 Y N -1.294 119.150 120.300 0.241 0.000 2.609 199 Y HA 0.849 5.398 4.550 -0.001 0.000 0.336 199 Y C -1.185 174.977 175.900 0.436 0.000 1.129 199 Y CA -1.848 56.400 58.100 0.247 0.000 1.040 199 Y CB 1.766 40.317 38.460 0.153 0.000 1.310 199 Y HN 1.266 nan 8.280 nan 0.000 0.460 200 F N -0.583 119.526 119.950 0.265 0.000 2.779 200 F HA 0.784 5.310 4.527 -0.001 0.000 0.316 200 F C -1.778 174.266 175.800 0.407 0.000 1.164 200 F CA -1.058 57.056 58.000 0.191 0.000 0.924 200 F CB 1.740 40.817 39.000 0.129 0.000 1.348 200 F HN 0.904 nan 8.300 nan 0.000 0.467 201 H N -0.662 118.652 119.070 0.407 0.000 3.038 201 H HA 0.512 5.067 4.556 -0.001 0.000 0.362 201 H C -2.004 173.535 175.328 0.351 0.000 1.167 201 H CA -0.755 55.467 56.048 0.290 0.000 1.197 201 H CB 1.948 31.816 29.762 0.176 0.000 1.840 201 H HN 0.783 nan 8.280 nan 0.000 0.540 202 D N 2.028 122.675 120.400 0.412 0.000 2.509 202 D HA 0.399 5.039 4.640 -0.001 0.000 0.275 202 D C 1.542 177.995 176.300 0.256 0.000 1.189 202 D CA -0.114 54.069 54.000 0.304 0.000 1.098 202 D CB -0.049 40.952 40.800 0.335 0.000 1.177 202 D HN 0.492 nan 8.370 nan 0.000 0.599 203 A N -1.203 121.733 122.820 0.193 0.000 1.930 203 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 203 A C 1.888 179.556 177.584 0.140 0.000 1.175 203 A CA 2.583 54.715 52.037 0.157 0.000 0.627 203 A CB -1.079 17.997 19.000 0.127 0.000 0.815 203 A HN 0.731 nan 8.150 nan 0.000 0.443 204 T N -4.716 109.917 114.554 0.132 0.000 3.058 204 T HA 0.492 4.841 4.350 -0.001 0.000 0.278 204 T C 0.417 175.144 174.700 0.045 0.000 0.974 204 T CA -0.425 61.749 62.100 0.124 0.000 0.893 204 T CB 0.173 69.144 68.868 0.172 0.000 1.138 204 T HN 0.318 nan 8.240 nan 0.000 0.529 205 R N -0.071 120.387 120.500 -0.069 0.000 2.774 205 R HA 0.746 5.085 4.340 -0.001 0.000 0.272 205 R C -1.885 174.199 176.300 -0.359 0.000 1.000 205 R CA -0.794 55.073 56.100 -0.388 0.000 0.906 205 R CB 2.764 32.599 30.300 -0.775 0.000 1.227 205 R HN 0.060 nan 8.270 nan 0.000 0.468 206 V N 2.765 122.399 119.914 -0.466 0.000 2.409 206 V HA 0.403 4.523 4.120 -0.001 0.000 0.291 206 V C -1.251 174.543 176.094 -0.501 0.000 1.020 206 V CA -0.764 61.363 62.300 -0.288 0.000 0.848 206 V CB 1.117 32.886 31.823 -0.089 0.000 0.990 206 V HN 0.575 nan 8.190 nan 0.000 0.430 207 Y N 4.864 124.934 120.300 -0.383 0.000 2.342 207 Y HA 0.665 5.214 4.550 -0.001 0.000 0.334 207 Y C 0.070 175.763 175.900 -0.345 0.000 1.067 207 Y CA -0.796 56.975 58.100 -0.548 0.000 1.128 207 Y CB 1.454 39.183 38.460 -1.218 0.000 1.200 207 Y HN 0.399 nan 8.280 nan 0.000 0.464 208 L N 5.132 126.332 121.223 -0.038 0.000 2.319 208 L HA 0.481 4.820 4.340 -0.001 0.000 0.281 208 L C -0.706 176.183 176.870 0.031 0.000 1.005 208 L CA -0.618 54.250 54.840 0.047 0.000 0.828 208 L CB 1.377 43.470 42.059 0.056 0.000 1.227 208 L HN 0.600 nan 8.230 nan 0.000 0.415 209 I N 4.827 125.442 120.570 0.075 0.000 2.260 209 I HA 0.120 4.289 4.170 -0.001 0.000 0.297 209 I C -0.284 175.892 176.117 0.098 0.000 1.143 209 I CA -0.257 61.076 61.300 0.055 0.000 1.271 209 I CB 0.174 38.211 38.000 0.061 0.000 1.461 209 I HN 0.283 nan 8.210 nan 0.000 0.530 210 L N 5.245 126.496 121.223 0.046 0.000 2.375 210 L HA 0.361 4.700 4.340 -0.001 0.000 0.268 210 L C 0.618 177.494 176.870 0.009 0.000 1.058 210 L CA -0.424 54.396 54.840 -0.032 0.000 0.803 210 L CB 0.840 42.883 42.059 -0.026 0.000 1.212 210 L HN 0.563 nan 8.230 nan 0.000 0.451 211 E N 0.719 120.816 120.200 -0.170 0.000 2.398 211 E HA -0.042 4.307 4.350 -0.001 0.000 0.263 211 E C -1.559 175.114 176.600 0.122 0.000 1.046 211 E CA -0.199 56.217 56.400 0.027 0.000 0.908 211 E CB 0.581 30.220 29.700 -0.102 0.000 0.963 211 E HN 0.430 nan 8.360 nan 0.000 0.431 212 Y N 2.897 123.217 120.300 0.032 0.000 2.342 212 Y HA 0.469 5.019 4.550 -0.001 0.000 0.338 212 Y C -0.787 175.106 175.900 -0.013 0.000 0.965 212 Y CA -0.865 57.225 58.100 -0.016 0.000 1.159 212 Y CB 1.042 39.468 38.460 -0.057 0.000 1.157 212 Y HN 0.525 nan 8.280 nan 0.000 0.486 213 A N 8.944 131.512 122.820 -0.420 0.000 2.415 213 A HA 0.391 4.711 4.320 -0.001 0.000 0.309 213 A C -2.091 175.024 177.584 -0.781 0.000 1.356 213 A CA -1.457 50.316 52.037 -0.441 0.000 0.998 213 A CB -0.072 18.782 19.000 -0.243 0.000 1.145 213 A HN 0.749 nan 8.150 nan 0.000 0.545 214 P HA -0.048 nan 4.420 nan 0.000 0.230 214 P C 0.689 177.816 177.300 -0.287 0.000 1.158 214 P CA 0.555 63.236 63.100 -0.699 0.000 0.769 214 P CB 0.231 31.802 31.700 -0.215 0.000 0.807 215 L N -2.051 119.043 121.223 -0.216 0.000 2.607 215 L HA 0.379 4.718 4.340 -0.001 0.000 0.228 215 L C 1.378 178.194 176.870 -0.090 0.000 1.123 215 L CA 0.615 55.390 54.840 -0.109 0.000 0.890 215 L CB -1.006 41.008 42.059 -0.076 0.000 1.103 215 L HN 0.070 nan 8.230 nan 0.000 0.468 216 G N -0.469 108.252 108.800 -0.132 0.000 2.632 216 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.224 216 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.224 216 G C 0.052 174.919 174.900 -0.056 0.000 1.341 216 G CA -0.271 44.780 45.100 -0.081 0.000 0.880 216 G HN 0.366 nan 8.290 nan 0.000 0.566 217 T N -1.871 112.675 114.554 -0.014 0.000 2.897 217 T HA 0.541 4.890 4.350 -0.001 0.000 0.294 217 T C 1.648 176.379 174.700 0.052 0.000 1.004 217 T CA 0.328 62.435 62.100 0.012 0.000 1.106 217 T CB 1.642 70.533 68.868 0.039 0.000 0.949 217 T HN 1.402 nan 8.240 nan 0.000 0.520 218 V N 2.488 122.423 119.914 0.034 0.000 2.392 218 V HA -0.140 3.979 4.120 -0.001 0.000 0.249 218 V C 2.029 178.225 176.094 0.170 0.000 1.059 218 V CA 1.961 64.299 62.300 0.062 0.000 1.051 218 V CB -1.501 30.320 31.823 -0.004 0.000 0.658 218 V HN 0.976 nan 8.190 nan 0.000 0.455 219 Y N 1.611 121.938 120.300 0.046 0.000 2.102 219 Y HA -0.385 4.164 4.550 -0.001 0.000 0.280 219 Y C 2.760 178.688 175.900 0.046 0.000 1.178 219 Y CA 2.608 60.736 58.100 0.047 0.000 1.146 219 Y CB -0.114 38.357 38.460 0.019 0.000 0.968 219 Y HN 0.157 nan 8.280 nan 0.000 0.504 220 R N 0.771 121.431 120.500 0.268 0.000 2.090 220 R HA -0.105 4.234 4.340 -0.001 0.000 0.228 220 R C 2.041 178.390 176.300 0.083 0.000 1.110 220 R CA 1.725 57.924 56.100 0.166 0.000 0.973 220 R CB -0.505 29.892 30.300 0.161 0.000 0.869 220 R HN 0.328 nan 8.270 nan 0.000 0.440 221 E N 0.174 120.444 120.200 0.117 0.000 2.110 221 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 221 E C 1.725 178.444 176.600 0.199 0.000 0.988 221 E CA 0.954 57.456 56.400 0.171 0.000 0.804 221 E CB -0.211 29.621 29.700 0.219 0.000 0.745 221 E HN 0.216 nan 8.360 nan 0.000 0.458 222 L N 1.266 122.535 121.223 0.076 0.000 2.156 222 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 222 L C 2.165 178.942 176.870 -0.154 0.000 1.095 222 L CA 1.507 56.235 54.840 -0.187 0.000 0.770 222 L CB -0.296 41.588 42.059 -0.292 0.000 0.914 222 L HN 0.074 nan 8.230 nan 0.000 0.439 223 Q N -1.054 118.667 119.800 -0.132 0.000 2.123 223 Q HA -0.196 4.144 4.340 -0.001 0.000 0.199 223 Q C 2.127 178.104 176.000 -0.037 0.000 0.966 223 Q CA 1.326 57.064 55.803 -0.108 0.000 0.845 223 Q CB -0.011 28.664 28.738 -0.105 0.000 0.907 223 Q HN 0.480 nan 8.270 nan 0.000 0.439 224 K N 0.261 120.664 120.400 0.004 0.000 1.985 224 K HA -0.129 4.190 4.320 -0.001 0.000 0.210 224 K C 1.668 178.284 176.600 0.027 0.000 1.047 224 K CA 1.041 57.343 56.287 0.026 0.000 0.932 224 K CB 0.015 32.545 32.500 0.049 0.000 0.716 224 K HN 0.048 nan 8.250 nan 0.000 0.439 225 L N 0.686 121.944 121.223 0.059 0.000 2.558 225 L HA 0.077 4.416 4.340 -0.001 0.000 0.225 225 L C 1.069 177.942 176.870 0.005 0.000 1.128 225 L CA 0.840 55.721 54.840 0.070 0.000 0.868 225 L CB 0.082 42.262 42.059 0.201 0.000 1.006 225 L HN 0.155 nan 8.230 nan 0.000 0.454 226 S N -0.654 115.018 115.700 -0.048 0.000 1.885 226 S HA -0.293 4.176 4.470 -0.001 0.000 0.220 226 S C 0.594 175.114 174.600 -0.133 0.000 0.988 226 S CA 2.326 60.476 58.200 -0.083 0.000 1.627 226 S CB -0.851 62.318 63.200 -0.052 0.000 2.182 226 S HN 0.667 nan 8.310 nan 0.000 0.556 227 K N -0.066 120.266 120.400 -0.113 0.000 2.542 227 K HA 0.619 4.939 4.320 -0.001 0.000 0.259 227 K C -1.176 175.425 176.600 0.002 0.000 0.932 227 K CA -0.876 55.322 56.287 -0.149 0.000 0.820 227 K CB 0.977 33.438 32.500 -0.064 0.000 1.345 227 K HN 0.061 nan 8.250 nan 0.000 0.432 228 F N 1.809 121.789 119.950 0.050 0.000 2.380 228 F HA 0.178 4.704 4.527 -0.001 0.000 0.325 228 F C 0.991 176.817 175.800 0.044 0.000 1.136 228 F CA -0.608 57.408 58.000 0.025 0.000 1.171 228 F CB 0.387 39.396 39.000 0.015 0.000 1.230 228 F HN 0.677 nan 8.300 nan 0.000 0.554 229 D N -0.075 120.454 120.400 0.215 0.000 2.423 229 D HA 0.118 4.757 4.640 -0.001 0.000 0.255 229 D C 0.589 176.986 176.300 0.162 0.000 1.174 229 D CA -0.411 53.669 54.000 0.133 0.000 1.008 229 D CB 0.419 41.246 40.800 0.046 0.000 1.101 229 D HN 0.609 nan 8.370 nan 0.000 0.516 230 E N -0.685 119.614 120.200 0.166 0.000 2.058 230 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 230 E C 1.990 178.566 176.600 -0.039 0.000 0.997 230 E CA 1.325 57.850 56.400 0.209 0.000 0.801 230 E CB -0.045 29.794 29.700 0.232 0.000 0.746 230 E HN 0.567 nan 8.360 nan 0.000 0.450 231 Q N 0.983 120.719 119.800 -0.106 0.000 2.084 231 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 231 Q C 2.122 177.989 176.000 -0.221 0.000 0.978 231 Q CA 1.293 56.981 55.803 -0.191 0.000 0.844 231 Q CB -0.525 28.117 28.738 -0.159 0.000 0.898 231 Q HN 0.194 nan 8.270 nan 0.000 0.426 232 R N 0.726 121.095 120.500 -0.218 0.000 2.066 232 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 232 R C 2.211 178.267 176.300 -0.408 0.000 1.131 232 R CA 1.892 57.734 56.100 -0.431 0.000 0.955 232 R CB -0.211 29.809 30.300 -0.467 0.000 0.851 232 R HN 0.344 nan 8.270 nan 0.000 0.432 233 T N 0.888 115.440 114.554 -0.003 0.000 2.684 233 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 233 T C 1.859 176.727 174.700 0.280 0.000 1.036 233 T CA 1.564 63.872 62.100 0.347 0.000 1.148 233 T CB -0.398 68.838 68.868 0.613 0.000 0.863 233 T HN 0.458 nan 8.240 nan 0.000 0.436 234 A N 1.280 124.125 122.820 0.042 0.000 1.940 234 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 234 A C 2.559 180.119 177.584 -0.041 0.000 1.176 234 A CA 2.179 54.150 52.037 -0.111 0.000 0.631 234 A CB -1.266 17.408 19.000 -0.544 0.000 0.814 234 A HN 0.505 nan 8.150 nan 0.000 0.446 235 T N -1.140 113.335 114.554 -0.131 0.000 2.737 235 T HA -0.127 4.222 4.350 -0.001 0.000 0.265 235 T C 1.770 176.473 174.700 0.005 0.000 1.038 235 T CA 1.625 63.647 62.100 -0.129 0.000 1.144 235 T CB -0.455 68.251 68.868 -0.269 0.000 0.866 235 T HN 0.489 nan 8.240 nan 0.000 0.434 236 Y N 1.421 121.730 120.300 0.016 0.000 2.114 236 Y HA -0.085 4.464 4.550 -0.001 0.000 0.282 236 Y C 2.457 178.460 175.900 0.172 0.000 1.165 236 Y CA -0.073 58.074 58.100 0.078 0.000 1.148 236 Y CB -0.870 37.635 38.460 0.076 0.000 0.972 236 Y HN 0.157 nan 8.280 nan 0.000 0.504 237 I N -0.596 120.210 120.570 0.394 0.000 2.286 237 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 237 I C 2.077 178.309 176.117 0.191 0.000 1.115 237 I CA 1.674 63.151 61.300 0.295 0.000 1.392 237 I CB -1.604 36.588 38.000 0.320 0.000 1.065 237 I HN 0.245 nan 8.210 nan 0.000 0.418 238 T N 0.498 115.144 114.554 0.154 0.000 2.701 238 T HA -0.160 4.189 4.350 -0.001 0.000 0.263 238 T C 1.791 176.558 174.700 0.111 0.000 1.040 238 T CA 1.255 63.420 62.100 0.108 0.000 1.147 238 T CB -0.245 68.662 68.868 0.064 0.000 0.865 238 T HN 0.377 nan 8.240 nan 0.000 0.426 239 E N 0.824 121.099 120.200 0.125 0.000 2.097 239 E HA -0.116 4.233 4.350 -0.001 0.000 0.196 239 E C 2.229 178.911 176.600 0.136 0.000 1.000 239 E CA 0.959 57.441 56.400 0.137 0.000 0.804 239 E CB -0.331 29.457 29.700 0.147 0.000 0.740 239 E HN 0.381 nan 8.360 nan 0.000 0.454 240 L N 0.244 121.547 121.223 0.135 0.000 2.017 240 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 240 L C 2.584 179.483 176.870 0.049 0.000 1.073 240 L CA 1.053 55.947 54.840 0.090 0.000 0.745 240 L CB -0.478 41.644 42.059 0.105 0.000 0.894 240 L HN 0.180 nan 8.230 nan 0.000 0.432 241 A N 0.261 123.120 122.820 0.064 0.000 1.933 241 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 241 A C 1.927 179.517 177.584 0.010 0.000 1.175 241 A CA 2.198 54.255 52.037 0.034 0.000 0.628 241 A CB -0.816 18.223 19.000 0.065 0.000 0.814 241 A HN 0.534 nan 8.150 nan 0.000 0.444 242 N N 0.141 118.868 118.700 0.046 0.000 2.106 242 N HA -0.029 4.710 4.740 -0.001 0.000 0.188 242 N C 1.991 177.445 175.510 -0.093 0.000 1.029 242 N CA 1.216 54.293 53.050 0.045 0.000 0.848 242 N CB -0.295 38.280 38.487 0.146 0.000 1.007 242 N HN 0.483 nan 8.380 nan 0.000 0.423 243 A N 1.372 124.135 122.820 -0.096 0.000 1.851 243 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 243 A C 2.155 179.654 177.584 -0.142 0.000 1.195 243 A CA 1.220 53.112 52.037 -0.241 0.000 0.622 243 A CB -0.983 18.017 19.000 0.001 0.000 0.831 243 A HN 0.188 nan 8.150 nan 0.000 0.444 244 L N -0.575 120.575 121.223 -0.121 0.000 2.083 244 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 244 L C 2.910 179.496 176.870 -0.474 0.000 1.083 244 L CA 1.418 56.096 54.840 -0.269 0.000 0.752 244 L CB -0.430 41.473 42.059 -0.260 0.000 0.899 244 L HN 0.525 nan 8.230 nan 0.000 0.433 245 S N -0.781 114.768 115.700 -0.252 0.000 2.368 245 S HA -0.263 4.206 4.470 -0.001 0.000 0.225 245 S C 2.061 176.621 174.600 -0.067 0.000 1.030 245 S CA 1.246 59.355 58.200 -0.150 0.000 0.999 245 S CB -0.336 62.844 63.200 -0.034 0.000 0.844 245 S HN 0.486 nan 8.310 nan 0.000 0.459 246 Y N 1.541 121.733 120.300 -0.179 0.000 2.114 246 Y HA -0.179 4.370 4.550 -0.001 0.000 0.284 246 Y C 2.655 178.514 175.900 -0.069 0.000 1.143 246 Y CA 1.591 59.614 58.100 -0.129 0.000 1.135 246 Y CB -1.078 37.232 38.460 -0.250 0.000 0.980 246 Y HN 0.397 nan 8.280 nan 0.000 0.499 247 C N 0.262 119.500 119.300 -0.104 0.000 2.393 247 C HA -0.257 4.202 4.460 -0.001 0.000 0.276 247 C C 2.583 177.549 174.990 -0.040 0.000 1.215 247 C CA 1.613 60.569 59.018 -0.103 0.000 1.743 247 C CB -1.565 26.217 27.740 0.070 0.000 2.044 247 C HN 0.655 nan 8.230 nan 0.000 0.464 248 H N 1.373 120.377 119.070 -0.110 0.000 2.319 248 H HA -0.103 4.452 4.556 -0.001 0.000 0.299 248 H C 2.549 177.801 175.328 -0.128 0.000 1.092 248 H CA 2.083 58.074 56.048 -0.096 0.000 1.302 248 H CB -1.029 28.708 29.762 -0.041 0.000 1.373 248 H HN 0.633 nan 8.280 nan 0.000 0.497 249 S N 0.477 116.170 115.700 -0.012 0.000 2.469 249 S HA -0.088 4.381 4.470 -0.001 0.000 0.238 249 S C 1.213 175.731 174.600 -0.136 0.000 0.998 249 S CA 0.852 59.013 58.200 -0.066 0.000 0.957 249 S CB -0.061 63.103 63.200 -0.058 0.000 0.764 249 S HN 0.356 nan 8.310 nan 0.000 0.514 250 K N 1.004 121.271 120.400 -0.222 0.000 2.832 250 K HA 0.292 4.611 4.320 -0.001 0.000 0.211 250 K C -0.383 176.102 176.600 -0.191 0.000 1.112 250 K CA -0.473 55.678 56.287 -0.226 0.000 1.108 250 K CB 0.280 32.581 32.500 -0.333 0.000 0.899 250 K HN 0.137 nan 8.250 nan 0.000 0.464 251 R N -0.392 120.021 120.500 -0.145 0.000 3.525 251 R HA -0.131 4.208 4.340 -0.001 0.000 0.276 251 R C -0.746 175.451 176.300 -0.172 0.000 1.116 251 R CA 0.411 56.423 56.100 -0.145 0.000 0.745 251 R CB -2.607 27.608 30.300 -0.142 0.000 1.185 251 R HN 0.032 nan 8.270 nan 0.000 0.454 252 V N 1.924 121.741 119.914 -0.162 0.000 2.409 252 V HA 0.447 4.566 4.120 -0.001 0.000 0.290 252 V C 0.637 176.682 176.094 -0.082 0.000 1.017 252 V CA -0.607 61.574 62.300 -0.199 0.000 0.841 252 V CB 2.068 33.695 31.823 -0.327 0.000 1.003 252 V HN 0.143 nan 8.190 nan 0.000 0.426 253 I N 3.997 124.504 120.570 -0.105 0.000 2.315 253 I HA 0.377 4.546 4.170 -0.001 0.000 0.291 253 I C 0.288 176.461 176.117 0.093 0.000 1.006 253 I CA -0.538 60.757 61.300 -0.009 0.000 1.265 253 I CB 0.861 38.812 38.000 -0.082 0.000 1.387 253 I HN 0.645 nan 8.210 nan 0.000 0.475 254 H N 5.715 124.897 119.070 0.187 0.000 2.732 254 H HA 0.170 4.725 4.556 -0.001 0.000 0.351 254 H C 0.924 176.378 175.328 0.209 0.000 1.090 254 H CA 0.349 56.571 56.048 0.291 0.000 1.431 254 H CB 1.128 31.114 29.762 0.373 0.000 1.447 254 H HN 0.516 nan 8.280 nan 0.000 0.582 255 R N 1.540 122.078 120.500 0.063 0.000 2.062 255 R HA -0.020 4.319 4.340 -0.001 0.000 0.218 255 R C -0.333 176.128 176.300 0.268 0.000 1.161 255 R CA 1.054 57.242 56.100 0.147 0.000 0.994 255 R CB 0.329 30.663 30.300 0.058 0.000 0.888 255 R HN 0.839 nan 8.270 nan 0.000 0.442 256 D N 0.738 121.328 120.400 0.316 0.000 2.412 256 D HA 0.132 4.771 4.640 -0.001 0.000 0.276 256 D C -0.435 176.072 176.300 0.347 0.000 1.196 256 D CA -0.262 53.912 54.000 0.291 0.000 0.905 256 D CB 0.174 41.077 40.800 0.172 0.000 1.081 256 D HN 0.116 nan 8.370 nan 0.000 0.502 257 I N 2.208 122.901 120.570 0.204 0.000 2.452 257 I HA 0.137 4.306 4.170 -0.001 0.000 0.287 257 I C 0.438 176.455 176.117 -0.167 0.000 1.079 257 I CA 0.193 61.438 61.300 -0.092 0.000 1.387 257 I CB 0.374 38.266 38.000 -0.181 0.000 1.404 257 I HN 0.293 nan 8.210 nan 0.000 0.522 258 K N 5.636 125.884 120.400 -0.254 0.000 2.579 258 K HA 0.469 4.788 4.320 -0.001 0.000 0.284 258 K C -2.743 173.706 176.600 -0.252 0.000 0.990 258 K CA -1.549 54.413 56.287 -0.542 0.000 0.880 258 K CB 1.056 33.021 32.500 -0.892 0.000 1.488 258 K HN -0.084 nan 8.250 nan 0.000 0.425 259 P HA -0.268 nan 4.420 nan 0.000 0.216 259 P C 0.548 177.905 177.300 0.095 0.000 1.150 259 P CA 1.449 64.597 63.100 0.080 0.000 0.843 259 P CB 0.071 31.892 31.700 0.201 0.000 0.787 260 E N -1.490 118.741 120.200 0.051 0.000 2.482 260 E HA -0.058 4.291 4.350 -0.001 0.000 0.196 260 E C 0.568 177.124 176.600 -0.074 0.000 1.047 260 E CA 0.725 57.098 56.400 -0.045 0.000 0.869 260 E CB -0.770 28.821 29.700 -0.181 0.000 0.836 260 E HN 0.311 nan 8.360 nan 0.000 0.520 261 N N 0.514 119.177 118.700 -0.062 0.000 2.187 261 N HA 0.215 4.955 4.740 -0.001 0.000 0.212 261 N C -0.374 175.098 175.510 -0.064 0.000 1.152 261 N CA 0.042 53.057 53.050 -0.058 0.000 0.872 261 N CB 0.985 39.466 38.487 -0.011 0.000 1.025 261 N HN 0.138 nan 8.380 nan 0.000 0.514 262 L N 1.339 122.529 121.223 -0.054 0.000 2.305 262 L HA 0.500 4.840 4.340 -0.001 0.000 0.284 262 L C -0.243 176.588 176.870 -0.066 0.000 1.013 262 L CA -0.466 54.337 54.840 -0.062 0.000 0.819 262 L CB 1.665 43.698 42.059 -0.043 0.000 1.227 262 L HN -0.236 nan 8.230 nan 0.000 0.417 263 L N 3.679 124.853 121.223 -0.080 0.000 2.331 263 L HA 0.627 4.966 4.340 -0.001 0.000 0.268 263 L C -0.587 176.226 176.870 -0.095 0.000 1.015 263 L CA -0.776 54.011 54.840 -0.088 0.000 0.807 263 L CB 1.837 43.837 42.059 -0.098 0.000 1.293 263 L HN 0.416 nan 8.230 nan 0.000 0.451 264 L N 0.251 121.412 121.223 -0.102 0.000 2.362 264 L HA 0.558 4.897 4.340 -0.001 0.000 0.275 264 L C 0.408 177.217 176.870 -0.102 0.000 0.998 264 L CA -0.526 54.263 54.840 -0.085 0.000 0.820 264 L CB 1.810 43.826 42.059 -0.072 0.000 1.270 264 L HN 0.676 nan 8.230 nan 0.000 0.415 265 G N 0.275 109.033 108.800 -0.069 0.000 2.588 265 G HA2 0.188 4.147 3.960 -0.001 0.000 0.278 265 G HA3 0.188 4.147 3.960 -0.001 0.000 0.278 265 G C 0.989 175.850 174.900 -0.065 0.000 1.307 265 G CA 0.241 45.300 45.100 -0.069 0.000 1.016 265 G HN 0.719 nan 8.290 nan 0.000 0.503 266 S N -1.454 114.219 115.700 -0.045 0.000 2.447 266 S HA 0.094 4.563 4.470 -0.001 0.000 0.233 266 S C 1.796 176.382 174.600 -0.023 0.000 1.006 266 S CA 1.161 59.343 58.200 -0.029 0.000 0.957 266 S CB 0.020 63.221 63.200 0.001 0.000 0.773 266 S HN 1.020 nan 8.310 nan 0.000 0.507 267 A N 0.344 123.150 122.820 -0.023 0.000 2.507 267 A HA 0.660 4.979 4.320 -0.001 0.000 0.270 267 A C 1.484 179.046 177.584 -0.036 0.000 1.318 267 A CA 0.115 52.135 52.037 -0.027 0.000 0.924 267 A CB -1.032 17.953 19.000 -0.024 0.000 1.061 267 A HN 1.399 nan 8.150 nan 0.000 0.516 268 G N 0.427 109.208 108.800 -0.033 0.000 2.148 268 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.254 268 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.254 268 G C 0.018 174.930 174.900 0.019 0.000 0.981 268 G CA 0.351 45.436 45.100 -0.025 0.000 0.670 268 G HN 0.929 nan 8.290 nan 0.000 0.528 269 E N 1.067 121.274 120.200 0.012 0.000 2.301 269 E HA 0.467 4.816 4.350 -0.001 0.000 0.275 269 E C 0.341 176.974 176.600 0.056 0.000 1.030 269 E CA -1.043 55.383 56.400 0.044 0.000 0.852 269 E CB 1.446 31.153 29.700 0.010 0.000 1.060 269 E HN 0.137 nan 8.360 nan 0.000 0.401 270 L N 2.321 123.608 121.223 0.106 0.000 2.490 270 L HA 0.117 4.456 4.340 -0.001 0.000 0.274 270 L C -0.132 176.748 176.870 0.017 0.000 1.201 270 L CA 0.845 55.709 54.840 0.039 0.000 0.869 270 L CB -0.182 41.931 42.059 0.091 0.000 1.123 270 L HN 0.648 nan 8.230 nan 0.000 0.484 271 K N 5.594 125.981 120.400 -0.023 0.000 2.541 271 K HA 0.485 4.804 4.320 -0.001 0.000 0.250 271 K C -0.834 175.737 176.600 -0.047 0.000 0.950 271 K CA -0.535 55.739 56.287 -0.022 0.000 0.805 271 K CB 1.985 34.461 32.500 -0.039 0.000 1.166 271 K HN 0.484 nan 8.250 nan 0.000 0.430 272 I N 3.176 123.720 120.570 -0.043 0.000 2.396 272 I HA 0.205 4.375 4.170 -0.001 0.000 0.289 272 I C 0.498 176.535 176.117 -0.133 0.000 1.056 272 I CA -0.316 60.928 61.300 -0.093 0.000 1.365 272 I CB 1.192 39.132 38.000 -0.101 0.000 1.407 272 I HN 0.621 nan 8.210 nan 0.000 0.509 273 A N 5.310 128.054 122.820 -0.125 0.000 2.271 273 A HA 0.540 4.859 4.320 -0.001 0.000 0.288 273 A C -0.026 177.456 177.584 -0.170 0.000 1.094 273 A CA -0.305 51.644 52.037 -0.146 0.000 0.828 273 A CB 0.458 19.387 19.000 -0.119 0.000 1.091 273 A HN 0.869 nan 8.150 nan 0.000 0.493 274 D N -1.747 118.547 120.400 -0.177 0.000 4.556 274 D HA -0.211 4.428 4.640 -0.001 0.000 0.303 274 D C -0.130 176.009 176.300 -0.268 0.000 2.368 274 D CA 1.746 55.735 54.000 -0.018 0.000 1.145 274 D CB -0.657 40.126 40.800 -0.028 0.000 1.097 274 D HN 0.591 nan 8.370 nan 0.000 1.280 275 F N -0.911 119.189 119.950 0.250 0.000 1.747 275 F HA 0.368 4.894 4.527 -0.001 0.000 0.270 275 F C 0.728 176.422 175.800 -0.177 0.000 1.166 275 F CA 0.345 58.236 58.000 -0.180 0.000 1.295 275 F CB 0.952 39.902 39.000 -0.083 0.000 1.789 275 F HN 0.663 nan 8.300 nan 0.000 0.368 276 G N 0.689 109.634 108.800 0.242 0.000 2.174 276 G HA2 0.215 4.174 3.960 -0.001 0.000 0.312 276 G HA3 0.215 4.174 3.960 -0.001 0.000 0.312 276 G C -1.133 173.645 174.900 -0.203 0.000 1.663 276 G CA -0.964 44.221 45.100 0.141 0.000 0.920 276 G HN 0.360 nan 8.290 nan 0.000 0.664 277 W N 2.604 123.811 121.300 -0.155 0.000 2.560 277 W HA 0.178 4.838 4.660 -0.001 0.000 0.338 277 W C -0.174 176.298 176.519 -0.078 0.000 0.931 277 W CA 0.033 57.262 57.345 -0.193 0.000 1.018 277 W CB -0.765 28.411 29.460 -0.474 0.000 1.056 277 W HN 0.406 nan 8.180 nan 0.000 0.560 293 L N 3.121 124.376 121.223 0.054 0.000 2.616 293 L HA 0.302 4.641 4.340 -0.001 0.000 0.229 293 L C 2.080 178.938 176.870 -0.020 0.000 1.110 293 L CA -0.122 54.710 54.840 -0.013 0.000 0.884 293 L CB 0.051 42.020 42.059 -0.150 0.000 1.115 293 L HN 0.671 nan 8.230 nan 0.000 0.481 294 D N 0.577 120.954 120.400 -0.038 0.000 2.182 294 D HA -0.201 4.438 4.640 -0.001 0.000 0.201 294 D C 1.239 177.359 176.300 -0.301 0.000 0.986 294 D CA 1.848 55.712 54.000 -0.226 0.000 0.847 294 D CB 0.151 40.679 40.800 -0.452 0.000 0.942 294 D HN 0.428 nan 8.370 nan 0.000 0.467 295 Y N -0.090 120.300 120.300 0.151 0.000 2.467 295 Y HA 0.265 4.814 4.550 -0.001 0.000 0.250 295 Y C 0.849 176.902 175.900 0.255 0.000 1.155 295 Y CA -0.336 57.893 58.100 0.215 0.000 1.249 295 Y CB 0.310 38.854 38.460 0.139 0.000 1.146 295 Y HN -0.223 nan 8.280 nan 0.000 0.524 296 L N 4.329 125.669 121.223 0.195 0.000 2.416 296 L HA 0.206 4.545 4.340 -0.001 0.000 0.272 296 L C -2.115 174.543 176.870 -0.353 0.000 1.161 296 L CA -1.935 52.891 54.840 -0.025 0.000 0.845 296 L CB 0.479 42.485 42.059 -0.088 0.000 1.119 296 L HN -0.110 nan 8.230 nan 0.000 0.464 297 P HA 0.214 nan 4.420 nan 0.000 0.276 297 P C -2.340 174.365 177.300 -0.991 0.000 1.252 297 P CA -1.817 60.374 63.100 -1.514 0.000 0.802 297 P CB 0.294 31.348 31.700 -1.077 0.000 1.035 298 P HA -0.194 nan 4.420 nan 0.000 0.216 298 P C 1.151 178.156 177.300 -0.493 0.000 1.150 298 P CA 1.747 64.430 63.100 -0.695 0.000 0.843 298 P CB -0.138 31.164 31.700 -0.663 0.000 0.787 299 E N -1.280 118.642 120.200 -0.464 0.000 2.110 299 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 299 E C 2.018 178.475 176.600 -0.237 0.000 0.988 299 E CA 1.226 57.454 56.400 -0.287 0.000 0.804 299 E CB -0.740 28.837 29.700 -0.205 0.000 0.745 299 E HN 0.264 nan 8.360 nan 0.000 0.458 300 M N 0.212 119.637 119.600 -0.291 0.000 2.193 300 M HA 0.021 4.500 4.480 -0.001 0.000 0.265 300 M C 2.405 178.588 176.300 -0.195 0.000 1.071 300 M CA 1.082 56.228 55.300 -0.257 0.000 1.140 300 M CB -0.187 32.248 32.600 -0.275 0.000 1.369 300 M HN 0.193 nan 8.290 nan 0.000 0.423 301 I N -1.747 118.677 120.570 -0.245 0.000 2.439 301 I HA -0.144 4.025 4.170 -0.001 0.000 0.251 301 I C 1.142 177.195 176.117 -0.105 0.000 1.139 301 I CA 1.519 62.708 61.300 -0.185 0.000 1.438 301 I CB -0.553 37.220 38.000 -0.378 0.000 1.085 301 I HN 0.217 nan 8.210 nan 0.000 0.427 302 E N 1.501 121.592 120.200 -0.183 0.000 2.502 302 E HA 0.141 4.490 4.350 -0.001 0.000 0.194 302 E C 1.391 177.976 176.600 -0.024 0.000 1.062 302 E CA 0.504 56.863 56.400 -0.068 0.000 0.867 302 E CB 0.100 29.735 29.700 -0.107 0.000 0.888 302 E HN 0.771 nan 8.360 nan 0.000 0.510 303 G N 1.837 110.609 108.800 -0.046 0.000 2.143 303 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.248 303 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.248 303 G C 0.242 175.124 174.900 -0.030 0.000 0.991 303 G CA 0.209 45.291 45.100 -0.029 0.000 0.689 303 G HN 0.104 nan 8.290 nan 0.000 0.522 304 R N -0.627 119.843 120.500 -0.050 0.000 2.580 304 R HA 0.662 5.001 4.340 -0.001 0.000 0.267 304 R C 1.311 177.618 176.300 0.012 0.000 1.125 304 R CA -0.552 55.531 56.100 -0.030 0.000 1.188 304 R CB 0.193 30.459 30.300 -0.057 0.000 1.155 304 R HN 0.393 nan 8.270 nan 0.000 0.586 305 M N 3.065 122.678 119.600 0.022 0.000 2.250 305 M HA -0.004 4.476 4.480 -0.001 0.000 0.337 305 M C -0.632 175.715 176.300 0.078 0.000 1.161 305 M CA 0.683 56.013 55.300 0.050 0.000 1.088 305 M CB 0.287 32.883 32.600 -0.008 0.000 1.639 305 M HN 0.690 nan 8.290 nan 0.000 0.447 306 H N 1.851 120.876 119.070 -0.076 0.000 2.894 306 H HA 0.674 5.229 4.556 -0.001 0.000 0.368 306 H C -1.796 173.486 175.328 -0.077 0.000 1.181 306 H CA -0.863 55.133 56.048 -0.085 0.000 1.146 306 H CB 1.589 31.298 29.762 -0.089 0.000 1.839 306 H HN 0.651 nan 8.280 nan 0.000 0.557 307 D N -0.678 119.646 120.400 -0.126 0.000 2.904 307 D HA 0.148 4.787 4.640 -0.001 0.000 0.290 307 D C 0.396 176.616 176.300 -0.132 0.000 1.180 307 D CA -0.436 53.460 54.000 -0.173 0.000 1.065 307 D CB 1.484 42.221 40.800 -0.105 0.000 1.386 307 D HN 0.664 nan 8.370 nan 0.000 0.599 308 E N -0.141 119.950 120.200 -0.181 0.000 2.482 308 E HA -0.005 4.345 4.350 -0.001 0.000 0.196 308 E C 1.215 177.786 176.600 -0.049 0.000 1.047 308 E CA 0.555 56.796 56.400 -0.264 0.000 0.869 308 E CB 0.218 29.526 29.700 -0.653 0.000 0.836 308 E HN 0.139 nan 8.360 nan 0.000 0.520 309 K N 0.681 121.083 120.400 0.003 0.000 2.283 309 K HA -0.071 4.248 4.320 -0.001 0.000 0.202 309 K C 2.168 178.846 176.600 0.130 0.000 1.048 309 K CA 1.096 57.430 56.287 0.079 0.000 0.948 309 K CB -0.474 32.057 32.500 0.052 0.000 0.742 309 K HN 0.318 nan 8.250 nan 0.000 0.458 310 V N -0.112 119.866 119.914 0.106 0.000 2.324 310 V HA -0.255 3.864 4.120 -0.001 0.000 0.250 310 V C 1.640 177.871 176.094 0.228 0.000 1.060 310 V CA 2.043 64.424 62.300 0.135 0.000 1.042 310 V CB -0.440 31.452 31.823 0.115 0.000 0.650 310 V HN 0.057 nan 8.190 nan 0.000 0.450 311 D N 0.181 120.717 120.400 0.228 0.000 2.178 311 D HA -0.045 4.594 4.640 -0.001 0.000 0.202 311 D C 2.189 178.622 176.300 0.222 0.000 0.974 311 D CA 1.139 55.293 54.000 0.256 0.000 0.841 311 D CB -0.104 40.900 40.800 0.340 0.000 0.953 311 D HN 0.369 nan 8.370 nan 0.000 0.478 312 L N 0.190 121.547 121.223 0.223 0.000 2.093 312 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 312 L C 2.306 179.282 176.870 0.176 0.000 1.085 312 L CA 1.003 55.948 54.840 0.175 0.000 0.755 312 L CB -1.129 41.028 42.059 0.162 0.000 0.904 312 L HN 0.347 nan 8.230 nan 0.000 0.435 313 W N 1.103 122.429 121.300 0.043 0.000 2.335 313 W HA -0.219 4.440 4.660 -0.001 0.000 0.311 313 W C 2.371 178.909 176.519 0.031 0.000 1.213 313 W CA 1.774 59.132 57.345 0.023 0.000 1.274 313 W CB -0.265 29.197 29.460 0.004 0.000 1.148 313 W HN 0.137 nan 8.180 nan 0.000 0.498 314 S N 1.479 117.363 115.700 0.307 0.000 2.368 314 S HA -0.234 4.235 4.470 -0.001 0.000 0.225 314 S C 1.745 176.360 174.600 0.024 0.000 1.030 314 S CA 1.522 59.851 58.200 0.215 0.000 0.999 314 S CB -0.941 62.401 63.200 0.237 0.000 0.844 314 S HN 0.208 nan 8.310 nan 0.000 0.459 315 L N 2.076 123.309 121.223 0.018 0.000 2.042 315 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 315 L C 2.324 179.130 176.870 -0.107 0.000 1.076 315 L CA 1.900 56.722 54.840 -0.029 0.000 0.749 315 L CB -1.362 40.711 42.059 0.022 0.000 0.893 315 L HN 0.345 nan 8.230 nan 0.000 0.432 316 G N -1.556 107.144 108.800 -0.167 0.000 2.421 316 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 316 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 316 G C 1.560 176.254 174.900 -0.342 0.000 1.171 316 G CA 1.034 45.974 45.100 -0.267 0.000 0.775 316 G HN 0.314 nan 8.290 nan 0.000 0.543 317 V N 0.590 120.249 119.914 -0.424 0.000 2.343 317 V HA -0.122 3.997 4.120 -0.001 0.000 0.247 317 V C 2.718 178.690 176.094 -0.203 0.000 1.051 317 V CA 1.542 63.620 62.300 -0.370 0.000 1.036 317 V CB -0.436 31.243 31.823 -0.239 0.000 0.654 317 V HN 0.303 nan 8.190 nan 0.000 0.451 318 L N -0.548 120.552 121.223 -0.206 0.000 2.141 318 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 318 L C 2.404 178.819 176.870 -0.758 0.000 1.094 318 L CA 1.979 56.539 54.840 -0.465 0.000 0.763 318 L CB -0.572 41.225 42.059 -0.437 0.000 0.908 318 L HN 0.484 nan 8.230 nan 0.000 0.437 319 C N -1.659 117.438 119.300 -0.339 0.000 2.466 319 C HA -0.178 4.281 4.460 -0.001 0.000 0.278 319 C C 2.734 177.717 174.990 -0.012 0.000 1.288 319 C CA 0.644 59.601 59.018 -0.103 0.000 1.722 319 C CB -0.849 26.877 27.740 -0.024 0.000 2.017 319 C HN 0.682 nan 8.230 nan 0.000 0.488 320 Y N 1.462 121.649 120.300 -0.189 0.000 2.097 320 Y HA -0.208 4.341 4.550 -0.001 0.000 0.282 320 Y C 2.529 178.371 175.900 -0.097 0.000 1.152 320 Y CA 2.498 60.508 58.100 -0.150 0.000 1.136 320 Y CB -0.492 37.769 38.460 -0.333 0.000 0.975 320 Y HN 0.465 nan 8.280 nan 0.000 0.498 321 E N -0.561 119.696 120.200 0.095 0.000 2.077 321 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 321 E C 1.984 178.641 176.600 0.095 0.000 0.989 321 E CA 1.359 57.805 56.400 0.076 0.000 0.800 321 E CB -0.291 29.438 29.700 0.048 0.000 0.746 321 E HN 0.441 nan 8.360 nan 0.000 0.452 322 F N 0.883 120.832 119.950 -0.001 0.000 2.095 322 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 322 F C 2.227 178.019 175.800 -0.014 0.000 1.104 322 F CA 1.024 59.007 58.000 -0.028 0.000 1.232 322 F CB -0.952 38.229 39.000 0.302 0.000 0.987 322 F HN 0.101 nan 8.300 nan 0.000 0.475 323 L N -0.527 120.846 121.223 0.250 0.000 2.095 323 L HA -0.091 4.248 4.340 -0.001 0.000 0.204 323 L C 2.401 179.367 176.870 0.159 0.000 1.080 323 L CA 1.185 56.146 54.840 0.202 0.000 0.759 323 L CB -0.751 41.406 42.059 0.163 0.000 0.914 323 L HN 0.133 nan 8.230 nan 0.000 0.439 324 V N -2.624 117.276 119.914 -0.023 0.000 3.307 324 V HA 0.404 4.523 4.120 -0.001 0.000 0.253 324 V C 1.395 177.518 176.094 0.048 0.000 1.149 324 V CA 1.024 63.337 62.300 0.023 0.000 1.112 324 V CB 0.493 32.092 31.823 -0.373 0.000 0.777 324 V HN 0.554 nan 8.190 nan 0.000 0.464 325 G N 0.919 109.714 108.800 -0.010 0.000 2.238 325 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 325 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 325 G C 0.188 175.077 174.900 -0.018 0.000 0.996 325 G CA 0.209 45.287 45.100 -0.037 0.000 0.632 325 G HN 1.001 nan 8.290 nan 0.000 0.503 326 K N 0.277 120.695 120.400 0.030 0.000 2.477 326 K HA 0.716 5.035 4.320 -0.001 0.000 0.255 326 K C -3.325 173.330 176.600 0.091 0.000 0.952 326 K CA -2.224 54.087 56.287 0.041 0.000 0.826 326 K CB 3.348 35.866 32.500 0.031 0.000 1.331 326 K HN 0.044 nan 8.250 nan 0.000 0.437 327 P HA 0.093 nan 4.420 nan 0.000 0.272 327 P C -2.025 175.042 177.300 -0.389 0.000 1.223 327 P CA -1.294 61.698 63.100 -0.180 0.000 0.784 327 P CB 0.429 31.945 31.700 -0.306 0.000 0.923 328 P HA -0.028 nan 4.420 nan 0.000 0.226 328 P C 0.317 176.958 177.300 -1.099 0.000 1.153 328 P CA 1.319 63.480 63.100 -1.566 0.000 0.777 328 P CB -0.092 30.057 31.700 -2.584 0.000 0.794 329 F N -0.233 119.501 119.950 -0.360 0.000 2.708 329 F HA 0.293 4.819 4.527 -0.001 0.000 0.300 329 F C 0.958 176.667 175.800 -0.151 0.000 1.118 329 F CA -1.325 56.550 58.000 -0.207 0.000 1.307 329 F CB -0.394 38.503 39.000 -0.172 0.000 0.986 329 F HN -0.138 nan 8.300 nan 0.000 0.522 330 E N 2.140 122.305 120.200 -0.059 0.000 2.351 330 E HA 0.451 4.801 4.350 -0.001 0.000 0.266 330 E C -0.350 176.250 176.600 0.000 0.000 1.031 330 E CA 0.000 56.381 56.400 -0.032 0.000 0.911 330 E CB 0.667 30.338 29.700 -0.048 0.000 0.986 330 E HN 0.339 nan 8.360 nan 0.000 0.446 331 A N 4.392 127.221 122.820 0.014 0.000 2.524 331 A HA 0.306 4.625 4.320 -0.001 0.000 0.286 331 A C 0.326 177.927 177.584 0.028 0.000 1.203 331 A CA -0.688 51.363 52.037 0.023 0.000 0.736 331 A CB 1.222 20.240 19.000 0.030 0.000 1.322 331 A HN 0.827 nan 8.150 nan 0.000 0.424 332 N N -0.490 118.228 118.700 0.031 0.000 2.409 332 N HA -0.018 4.721 4.740 -0.001 0.000 0.179 332 N C 0.196 175.734 175.510 0.048 0.000 1.032 332 N CA 1.559 54.630 53.050 0.035 0.000 0.898 332 N CB 0.198 38.703 38.487 0.030 0.000 0.971 332 N HN 0.841 nan 8.380 nan 0.000 0.441 333 T N -3.989 110.600 114.554 0.058 0.000 2.883 333 T HA 0.146 4.495 4.350 -0.001 0.000 0.301 333 T C 0.551 175.322 174.700 0.119 0.000 1.158 333 T CA -0.844 61.308 62.100 0.088 0.000 1.007 333 T CB 1.561 70.476 68.868 0.079 0.000 1.186 333 T HN 0.022 nan 8.240 nan 0.000 0.499 334 Y N 1.691 122.006 120.300 0.025 0.000 2.114 334 Y HA -0.196 4.353 4.550 -0.001 0.000 0.282 334 Y C 2.573 178.506 175.900 0.054 0.000 1.165 334 Y CA 2.204 60.326 58.100 0.038 0.000 1.148 334 Y CB -0.385 38.083 38.460 0.013 0.000 0.972 334 Y HN 0.763 nan 8.280 nan 0.000 0.504 335 Q N 0.088 120.030 119.800 0.237 0.000 2.096 335 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 335 Q C 2.111 178.165 176.000 0.090 0.000 0.982 335 Q CA 2.031 57.919 55.803 0.142 0.000 0.850 335 Q CB -0.217 28.577 28.738 0.093 0.000 0.901 335 Q HN 0.445 nan 8.270 nan 0.000 0.422 336 E N -0.544 119.696 120.200 0.067 0.000 2.028 336 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 336 E C 2.060 178.680 176.600 0.032 0.000 0.988 336 E CA 1.710 58.140 56.400 0.049 0.000 0.799 336 E CB -0.328 29.397 29.700 0.042 0.000 0.755 336 E HN 0.332 nan 8.360 nan 0.000 0.447 337 T N 0.125 114.680 114.554 0.002 0.000 2.684 337 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 337 T C 1.625 176.262 174.700 -0.105 0.000 1.036 337 T CA 1.565 63.640 62.100 -0.041 0.000 1.148 337 T CB -0.669 68.152 68.868 -0.078 0.000 0.863 337 T HN 0.229 nan 8.240 nan 0.000 0.436 338 Y N 2.119 122.253 120.300 -0.277 0.000 2.081 338 Y HA -0.209 4.340 4.550 -0.001 0.000 0.280 338 Y C 2.420 178.219 175.900 -0.169 0.000 1.163 338 Y CA 1.530 59.462 58.100 -0.279 0.000 1.135 338 Y CB -0.197 38.088 38.460 -0.292 0.000 0.970 338 Y HN 0.064 nan 8.280 nan 0.000 0.498 339 K N -0.365 120.117 120.400 0.137 0.000 2.009 339 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 339 K C 2.264 178.844 176.600 -0.033 0.000 1.049 339 K CA 1.778 58.108 56.287 0.071 0.000 0.929 339 K CB -0.226 32.320 32.500 0.077 0.000 0.714 339 K HN 0.284 nan 8.250 nan 0.000 0.440 340 R N 0.602 121.089 120.500 -0.022 0.000 2.083 340 R HA -0.117 4.223 4.340 -0.001 0.000 0.237 340 R C 2.399 178.599 176.300 -0.167 0.000 1.137 340 R CA 1.396 57.502 56.100 0.009 0.000 0.951 340 R CB -0.587 29.787 30.300 0.123 0.000 0.851 340 R HN 0.254 nan 8.270 nan 0.000 0.434 341 I N 0.355 120.679 120.570 -0.411 0.000 2.179 341 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 341 I C 2.769 178.603 176.117 -0.471 0.000 1.088 341 I CA 1.354 62.200 61.300 -0.758 0.000 1.357 341 I CB -0.420 37.187 38.000 -0.654 0.000 1.051 341 I HN 0.176 nan 8.210 nan 0.000 0.409 342 S N 0.940 116.401 115.700 -0.400 0.000 2.365 342 S HA -0.215 4.254 4.470 -0.001 0.000 0.225 342 S C 2.069 176.601 174.600 -0.114 0.000 1.039 342 S CA 1.576 59.607 58.200 -0.282 0.000 1.033 342 S CB -0.199 62.833 63.200 -0.280 0.000 0.887 342 S HN 0.368 nan 8.310 nan 0.000 0.447 343 R N -0.074 120.370 120.500 -0.094 0.000 2.334 343 R HA 0.241 4.580 4.340 -0.001 0.000 0.216 343 R C 0.313 176.638 176.300 0.041 0.000 0.905 343 R CA 0.558 56.630 56.100 -0.047 0.000 1.064 343 R CB 0.244 30.525 30.300 -0.030 0.000 1.046 343 R HN 0.310 nan 8.270 nan 0.000 0.508 344 V N 2.134 122.096 119.914 0.080 0.000 5.961 344 V HA -0.244 3.876 4.120 -0.001 0.000 0.311 344 V C -0.450 175.900 176.094 0.427 0.000 0.552 344 V CA 1.185 63.684 62.300 0.331 0.000 0.641 344 V CB -1.973 30.102 31.823 0.421 0.000 0.286 344 V HN 0.427 nan 8.190 nan 0.000 0.939 345 E N 1.427 121.829 120.200 0.337 0.000 2.052 345 E HA 0.598 4.947 4.350 -0.001 0.000 0.283 345 E C -0.222 176.560 176.600 0.303 0.000 1.071 345 E CA -0.200 56.324 56.400 0.207 0.000 0.851 345 E CB 0.711 30.475 29.700 0.105 0.000 1.066 345 E HN 0.710 nan 8.360 nan 0.000 0.396 346 F N -0.236 119.667 119.950 -0.078 0.000 2.654 346 F HA 0.610 5.136 4.527 -0.002 0.000 0.308 346 F C -0.683 174.899 175.800 -0.363 0.000 1.108 346 F CA -0.948 56.843 58.000 -0.347 0.000 0.957 346 F CB 1.411 39.939 39.000 -0.787 0.000 1.309 346 F HN 0.157 nan 8.300 nan 0.000 0.446 347 T N -0.882 113.458 114.554 -0.356 0.000 2.907 347 T HA 0.769 5.118 4.350 -0.001 0.000 0.290 347 T C -1.473 173.069 174.700 -0.263 0.000 1.066 347 T CA -0.754 61.137 62.100 -0.349 0.000 1.012 347 T CB 1.905 70.680 68.868 -0.155 0.000 1.184 347 T HN 0.523 nan 8.240 nan 0.000 0.522 348 F N 1.125 121.069 119.950 -0.010 0.000 2.482 348 F HA 0.584 5.110 4.527 -0.001 0.000 0.331 348 F C -2.137 173.544 175.800 -0.199 0.000 1.115 348 F CA -2.235 55.729 58.000 -0.060 0.000 0.955 348 F CB 1.185 40.122 39.000 -0.105 0.000 1.136 348 F HN 0.412 nan 8.300 nan 0.000 0.452 349 P HA 0.055 nan 4.420 nan 0.000 0.267 349 P C 0.321 177.374 177.300 -0.412 0.000 1.200 349 P CA 0.011 62.883 63.100 -0.380 0.000 0.772 349 P CB 0.737 31.939 31.700 -0.830 0.000 0.855 350 D N 1.202 121.478 120.400 -0.206 0.000 2.190 350 D HA -0.178 4.461 4.640 -0.001 0.000 0.200 350 D C 1.549 177.796 176.300 -0.087 0.000 0.992 350 D CA 1.399 55.341 54.000 -0.097 0.000 0.854 350 D CB -0.424 40.378 40.800 0.003 0.000 0.936 350 D HN 0.528 nan 8.370 nan 0.000 0.462 351 F N 0.565 120.516 119.950 0.001 0.000 2.325 351 F HA 0.046 4.572 4.527 -0.001 0.000 0.299 351 F C 0.963 176.753 175.800 -0.017 0.000 1.090 351 F CA -0.275 57.723 58.000 -0.004 0.000 1.392 351 F CB -1.148 37.853 39.000 0.001 0.000 1.053 351 F HN -0.335 nan 8.300 nan 0.000 0.521 352 V N 3.233 122.993 119.914 -0.258 0.000 2.540 352 V HA 0.064 4.183 4.120 -0.001 0.000 0.297 352 V C 1.021 177.024 176.094 -0.151 0.000 1.024 352 V CA 0.043 62.246 62.300 -0.161 0.000 1.105 352 V CB -0.156 31.472 31.823 -0.325 0.000 0.938 352 V HN 0.555 nan 8.190 nan 0.000 0.482 353 T N 1.049 115.561 114.554 -0.070 0.000 2.788 353 T HA 0.194 4.543 4.350 -0.001 0.000 0.287 353 T C 1.053 175.653 174.700 -0.168 0.000 1.007 353 T CA -0.120 61.951 62.100 -0.048 0.000 1.005 353 T CB 1.122 70.047 68.868 0.096 0.000 1.012 353 T HN 0.746 nan 8.240 nan 0.000 0.530 354 E N 1.114 121.254 120.200 -0.100 0.000 2.058 354 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 354 E C 2.296 178.818 176.600 -0.130 0.000 0.997 354 E CA 1.399 57.725 56.400 -0.123 0.000 0.801 354 E CB -0.926 28.745 29.700 -0.049 0.000 0.746 354 E HN 0.921 nan 8.360 nan 0.000 0.450 355 G N 0.673 109.456 108.800 -0.029 0.000 2.446 355 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.217 355 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.217 355 G C 1.619 176.289 174.900 -0.383 0.000 1.168 355 G CA 1.155 46.279 45.100 0.040 0.000 0.771 355 G HN 0.417 nan 8.290 nan 0.000 0.551 356 A N 0.467 122.742 122.820 -0.908 0.000 1.898 356 A HA 0.068 4.387 4.320 -0.001 0.000 0.216 356 A C 2.406 179.560 177.584 -0.718 0.000 1.181 356 A CA 1.540 52.781 52.037 -1.327 0.000 0.620 356 A CB -0.400 17.884 19.000 -1.193 0.000 0.819 356 A HN 0.338 nan 8.150 nan 0.000 0.442 357 R N -0.553 119.559 120.500 -0.647 0.000 2.096 357 R HA -0.220 4.119 4.340 -0.001 0.000 0.240 357 R C 2.008 178.108 176.300 -0.333 0.000 1.139 357 R CA 1.966 57.604 56.100 -0.770 0.000 0.952 357 R CB -0.444 29.374 30.300 -0.804 0.000 0.854 357 R HN 0.710 nan 8.270 nan 0.000 0.436 358 D N 0.018 120.285 120.400 -0.221 0.000 2.084 358 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 358 D C 1.810 178.069 176.300 -0.069 0.000 0.990 358 D CA 0.809 54.782 54.000 -0.046 0.000 0.826 358 D CB 0.013 40.868 40.800 0.091 0.000 0.971 358 D HN 0.028 nan 8.370 nan 0.000 0.453 359 L N 0.503 121.561 121.223 -0.276 0.000 2.012 359 L HA -0.088 4.251 4.340 -0.001 0.000 0.210 359 L C 2.065 178.801 176.870 -0.223 0.000 1.073 359 L CA 1.631 56.179 54.840 -0.486 0.000 0.748 359 L CB -0.656 40.973 42.059 -0.716 0.000 0.891 359 L HN 0.241 nan 8.230 nan 0.000 0.431 360 I N -1.017 119.450 120.570 -0.171 0.000 2.226 360 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 360 I C 2.357 178.505 176.117 0.051 0.000 1.100 360 I CA 1.381 62.652 61.300 -0.048 0.000 1.374 360 I CB -0.434 37.635 38.000 0.115 0.000 1.057 360 I HN 0.225 nan 8.210 nan 0.000 0.413 361 S N 0.323 116.126 115.700 0.172 0.000 2.382 361 S HA -0.143 4.326 4.470 -0.001 0.000 0.228 361 S C 2.050 176.736 174.600 0.143 0.000 1.027 361 S CA 1.123 59.474 58.200 0.251 0.000 0.991 361 S CB -0.259 63.079 63.200 0.230 0.000 0.823 361 S HN 0.363 nan 8.310 nan 0.000 0.469 362 R N 0.626 121.173 120.500 0.079 0.000 2.081 362 R HA 0.043 4.383 4.340 -0.001 0.000 0.235 362 R C 2.085 178.423 176.300 0.063 0.000 1.131 362 R CA 1.056 57.201 56.100 0.074 0.000 0.960 362 R CB -0.400 29.938 30.300 0.063 0.000 0.856 362 R HN 0.359 nan 8.270 nan 0.000 0.436 363 L N 0.406 121.634 121.223 0.008 0.000 2.217 363 L HA -0.058 4.281 4.340 -0.001 0.000 0.211 363 L C 1.295 178.142 176.870 -0.037 0.000 1.107 363 L CA 0.697 55.529 54.840 -0.013 0.000 0.783 363 L CB 0.033 42.044 42.059 -0.081 0.000 0.919 363 L HN 0.171 nan 8.230 nan 0.000 0.442 364 L N 0.031 121.197 121.223 -0.096 0.000 2.978 364 L HA 0.161 4.500 4.340 -0.001 0.000 0.239 364 L C 0.148 177.162 176.870 0.239 0.000 1.293 364 L CA -0.240 54.481 54.840 -0.199 0.000 1.085 364 L CB -0.203 41.530 42.059 -0.543 0.000 1.432 364 L HN 0.009 nan 8.230 nan 0.000 0.512 365 K N 0.021 120.582 120.400 0.268 0.000 2.322 365 K HA 0.003 4.323 4.320 -0.001 0.000 0.283 365 K C 0.847 177.652 176.600 0.342 0.000 1.042 365 K CA -0.023 56.433 56.287 0.281 0.000 0.958 365 K CB 1.433 34.047 32.500 0.190 0.000 0.984 365 K HN 0.122 nan 8.250 nan 0.000 0.473 366 H N 2.332 121.532 119.070 0.216 0.000 2.319 366 H HA -0.137 4.419 4.556 -0.001 0.000 0.299 366 H C 0.527 175.884 175.328 0.048 0.000 1.092 366 H CA 1.555 57.669 56.048 0.110 0.000 1.302 366 H CB 0.279 30.073 29.762 0.054 0.000 1.373 366 H HN 0.456 nan 8.280 nan 0.000 0.497 367 N N 0.798 119.579 118.700 0.135 0.000 2.416 367 N HA -0.031 4.708 4.740 -0.001 0.000 0.265 367 N C -1.894 173.634 175.510 0.030 0.000 1.195 367 N CA -1.280 51.802 53.050 0.053 0.000 0.943 367 N CB 1.114 39.662 38.487 0.102 0.000 1.115 367 N HN 0.258 nan 8.380 nan 0.000 0.481 368 P HA -0.067 nan 4.420 nan 0.000 0.216 368 P C 1.038 178.360 177.300 0.035 0.000 1.150 368 P CA 1.130 64.234 63.100 0.007 0.000 0.837 368 P CB 0.272 31.952 31.700 -0.034 0.000 0.786 369 S N -0.383 115.332 115.700 0.025 0.000 2.419 369 S HA -0.181 4.288 4.470 -0.001 0.000 0.233 369 S C 1.820 176.449 174.600 0.048 0.000 1.016 369 S CA 1.092 59.310 58.200 0.031 0.000 0.974 369 S CB -0.814 62.399 63.200 0.022 0.000 0.786 369 S HN 0.376 nan 8.310 nan 0.000 0.492 370 Q N 0.372 120.209 119.800 0.061 0.000 2.435 370 Q HA 0.099 4.438 4.340 -0.001 0.000 0.207 370 Q C 0.389 176.440 176.000 0.085 0.000 0.956 370 Q CA 0.336 56.183 55.803 0.073 0.000 0.917 370 Q CB 0.129 28.916 28.738 0.083 0.000 0.997 370 Q HN 0.459 nan 8.270 nan 0.000 0.497 371 R N 1.871 122.426 120.500 0.092 0.000 2.641 371 R HA 0.147 4.487 4.340 -0.001 0.000 0.269 371 R C -2.200 174.154 176.300 0.089 0.000 1.074 371 R CA -1.473 54.688 56.100 0.101 0.000 1.133 371 R CB -0.130 30.243 30.300 0.122 0.000 1.029 371 R HN 0.010 nan 8.270 nan 0.000 0.488 372 P HA 0.039 nan 4.420 nan 0.000 0.274 372 P C -0.435 176.920 177.300 0.090 0.000 1.256 372 P CA -0.057 63.096 63.100 0.090 0.000 0.795 372 P CB 0.668 32.426 31.700 0.097 0.000 1.038 373 M N 0.646 120.298 119.600 0.087 0.000 2.247 373 M HA 0.175 4.654 4.480 -0.001 0.000 0.326 373 M C 1.766 178.121 176.300 0.090 0.000 1.134 373 M CA -0.448 54.905 55.300 0.089 0.000 1.136 373 M CB 0.365 33.011 32.600 0.077 0.000 1.454 373 M HN 0.224 nan 8.290 nan 0.000 0.467 374 L N 0.448 121.724 121.223 0.088 0.000 2.191 374 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 374 L C 2.364 179.277 176.870 0.072 0.000 1.103 374 L CA 1.011 55.894 54.840 0.070 0.000 0.769 374 L CB -0.641 41.440 42.059 0.036 0.000 0.908 374 L HN 0.684 nan 8.230 nan 0.000 0.438 375 R N 0.658 121.201 120.500 0.071 0.000 2.096 375 R HA -0.178 4.161 4.340 -0.001 0.000 0.240 375 R C 2.139 178.488 176.300 0.082 0.000 1.139 375 R CA 1.528 57.670 56.100 0.070 0.000 0.952 375 R CB -0.526 29.811 30.300 0.062 0.000 0.854 375 R HN 0.432 nan 8.270 nan 0.000 0.436 376 E N -0.531 119.724 120.200 0.091 0.000 2.152 376 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 376 E C 1.863 178.556 176.600 0.154 0.000 0.983 376 E CA 1.039 57.506 56.400 0.113 0.000 0.818 376 E CB 0.040 29.807 29.700 0.111 0.000 0.758 376 E HN 0.056 nan 8.360 nan 0.000 0.467 377 V N 1.417 121.411 119.914 0.133 0.000 2.358 377 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 377 V C 2.186 178.376 176.094 0.161 0.000 1.047 377 V CA 1.412 63.796 62.300 0.140 0.000 1.035 377 V CB -0.330 31.552 31.823 0.098 0.000 0.658 377 V HN 0.271 nan 8.190 nan 0.000 0.452 378 L N -0.420 120.878 121.223 0.124 0.000 2.291 378 L HA -0.081 4.259 4.340 -0.001 0.000 0.214 378 L C 2.039 178.975 176.870 0.110 0.000 1.120 378 L CA 1.260 56.166 54.840 0.109 0.000 0.799 378 L CB -0.354 41.754 42.059 0.082 0.000 0.925 378 L HN 0.393 nan 8.230 nan 0.000 0.446 379 E N -2.006 118.266 120.200 0.120 0.000 2.476 379 E HA 0.011 4.360 4.350 -0.001 0.000 0.196 379 E C -0.009 176.662 176.600 0.118 0.000 1.029 379 E CA -0.226 56.232 56.400 0.097 0.000 0.896 379 E CB 0.232 29.975 29.700 0.071 0.000 1.012 379 E HN 0.361 nan 8.360 nan 0.000 0.475 380 H N 1.297 120.421 119.070 0.091 0.000 2.897 380 H HA -0.010 4.545 4.556 -0.001 0.000 0.347 380 H C -1.649 173.752 175.328 0.121 0.000 1.068 380 H CA -1.128 54.990 56.048 0.116 0.000 1.426 380 H CB 1.033 30.890 29.762 0.159 0.000 1.410 380 H HN -0.135 nan 8.280 nan 0.000 0.597 381 P HA -0.173 nan 4.420 nan 0.000 0.215 381 P C 1.112 178.507 177.300 0.158 0.000 1.153 381 P CA 1.220 64.306 63.100 -0.023 0.000 0.853 381 P CB -0.096 31.540 31.700 -0.106 0.000 0.788 382 W N 0.265 121.675 121.300 0.182 0.000 2.342 382 W HA -0.172 4.487 4.660 -0.001 0.000 0.297 382 W C 1.822 178.425 176.519 0.141 0.000 1.213 382 W CA 1.324 58.786 57.345 0.195 0.000 1.251 382 W CB -0.598 29.023 29.460 0.267 0.000 1.136 382 W HN -0.215 nan 8.180 nan 0.000 0.526 383 I N 0.310 121.031 120.570 0.252 0.000 2.202 383 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 383 I C 2.374 178.452 176.117 -0.065 0.000 1.091 383 I CA 2.268 63.581 61.300 0.021 0.000 1.368 383 I CB -2.005 36.096 38.000 0.169 0.000 1.058 383 I HN 0.113 nan 8.210 nan 0.000 0.410 384 T N -1.341 113.218 114.554 0.009 0.000 3.148 384 T HA 0.268 4.618 4.350 -0.001 0.000 0.253 384 T C 1.695 176.364 174.700 -0.052 0.000 1.134 384 T CA 0.601 62.689 62.100 -0.020 0.000 1.051 384 T CB -0.012 68.861 68.868 0.009 0.000 0.959 384 T HN 0.249 nan 8.240 nan 0.000 0.525 385 A N 2.537 125.306 122.820 -0.084 0.000 1.903 385 A HA 0.162 4.481 4.320 -0.001 0.000 0.213 385 A C 1.694 179.171 177.584 -0.177 0.000 1.185 385 A CA 0.257 52.228 52.037 -0.109 0.000 0.628 385 A CB -0.157 18.788 19.000 -0.091 0.000 0.830 385 A HN 0.485 nan 8.150 nan 0.000 0.446 386 N N 1.409 119.930 118.700 -0.297 0.000 3.250 386 N HA 0.261 5.000 4.740 -0.001 0.000 0.307 386 N C -1.101 174.274 175.510 -0.225 0.000 1.355 386 N CA 0.270 53.128 53.050 -0.321 0.000 1.192 386 N CB 0.413 38.566 38.487 -0.556 0.000 1.478 386 N HN 0.194 nan 8.380 nan 0.000 0.543 387 S N -0.800 114.810 115.700 -0.150 0.000 2.537 387 S HA 0.327 4.796 4.470 -0.001 0.000 0.271 387 S C -0.177 174.375 174.600 -0.080 0.000 1.148 387 S CA -0.702 57.433 58.200 -0.109 0.000 0.868 387 S CB 1.744 64.892 63.200 -0.087 0.000 1.115 387 S HN 0.171 nan 8.310 nan 0.000 0.461 388 S N 0.000 115.659 115.700 -0.069 0.000 2.498 388 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 388 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 388 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517