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 2vrs_1_B DATA FIRST_RESID 122 DATA SEQUENCE DGNSTAISNL KSDISSNGLA ITDLQDRVKS LESTASHGLS FSPPLSVADG DATA SEQUENCE VVSLDMDPYF CSQRVSLTSY SAEAQLMQFR WMARGTNGSS DTIDMTVNAH DATA SEQUENCE CHGRRTDYMM SSTGNLTVTS NVVLLTFDLS DITHIPSDLA RLVPSAGFQA DATA SEQUENCE ASFPVDVSFT RDSATHAYQA YGVYSSSRVF TITFPTGGDG TANIRSLTVR DATA SEQUENCE TGIDT 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 122 D HA 0.000 nan 4.640 nan 0.000 0.175 122 D C 0.000 176.300 176.300 0.000 0.000 2.045 122 D CA 0.000 54.000 54.000 0.000 0.000 0.868 122 D CB 0.000 40.800 40.800 0.000 0.000 0.688 123 G N 0.611 109.412 108.800 0.000 0.000 2.442 123 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 123 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 123 G C 1.502 176.402 174.900 0.000 0.000 1.141 123 G CA 1.290 46.390 45.100 0.000 0.000 0.763 123 G HN 0.249 nan 8.290 nan 0.000 0.554 124 N N 1.048 119.748 118.700 0.000 0.000 2.149 124 N HA -0.140 4.600 4.740 0.000 0.000 0.188 124 N C 2.670 178.180 175.510 0.000 0.000 1.019 124 N CA 1.612 54.662 53.050 0.000 0.000 0.857 124 N CB -0.417 38.070 38.487 0.000 0.000 0.997 124 N HN 0.475 nan 8.380 nan 0.000 0.426 125 S N -0.502 115.199 115.700 0.000 0.000 2.382 125 S HA -0.095 4.375 4.470 0.000 0.000 0.228 125 S C 1.981 176.581 174.600 0.000 0.000 1.027 125 S CA 1.510 59.710 58.200 0.000 0.000 0.991 125 S CB -0.856 62.344 63.200 0.000 0.000 0.823 125 S HN 0.218 nan 8.310 nan 0.000 0.469 126 T N 2.701 117.255 114.554 0.000 0.000 2.746 126 T HA 0.083 4.433 4.350 0.000 0.000 0.267 126 T C 2.235 176.935 174.700 0.000 0.000 1.039 126 T CA 1.427 63.527 62.100 0.000 0.000 1.142 126 T CB -0.862 68.006 68.868 0.000 0.000 0.866 126 T HN 0.646 nan 8.240 nan 0.000 0.444 127 A N 0.971 123.792 122.820 0.000 0.000 1.902 127 A HA -0.010 4.310 4.320 0.000 0.000 0.217 127 A C 2.282 179.866 177.584 0.001 0.000 1.181 127 A CA 1.174 53.212 52.037 0.001 0.000 0.623 127 A CB -0.781 18.219 19.000 0.001 0.000 0.818 127 A HN 0.507 nan 8.150 nan 0.000 0.443 128 I N -0.602 119.968 120.570 0.001 0.000 2.226 128 I HA -0.230 3.940 4.170 0.000 0.000 0.245 128 I C 2.855 178.973 176.117 0.001 0.000 1.100 128 I CA 1.573 62.873 61.300 0.001 0.000 1.374 128 I CB -0.166 37.834 38.000 0.001 0.000 1.057 128 I HN 0.420 nan 8.210 nan 0.000 0.413 129 S N 0.862 116.563 115.700 0.001 0.000 2.382 129 S HA -0.184 4.286 4.470 0.000 0.000 0.228 129 S C 1.886 176.487 174.600 0.001 0.000 1.027 129 S CA 1.679 59.879 58.200 0.001 0.000 0.991 129 S CB -0.299 62.901 63.200 0.000 0.000 0.823 129 S HN 0.404 nan 8.310 nan 0.000 0.469 130 N N 1.089 119.790 118.700 0.001 0.000 2.171 130 N HA 0.037 4.777 4.740 0.000 0.000 0.184 130 N C 1.569 177.080 175.510 0.001 0.000 1.021 130 N CA 0.897 53.947 53.050 0.001 0.000 0.854 130 N CB -0.693 37.794 38.487 0.001 0.000 0.994 130 N HN 0.289 nan 8.380 nan 0.000 0.426 131 L N 1.793 123.016 121.223 0.001 0.000 2.046 131 L HA -0.092 4.248 4.340 0.000 0.000 0.208 131 L C 2.128 178.999 176.870 0.001 0.000 1.077 131 L CA 1.492 56.332 54.840 0.001 0.000 0.747 131 L CB -0.473 41.587 42.059 0.001 0.000 0.896 131 L HN 0.089 nan 8.230 nan 0.000 0.432 132 K N -1.347 119.053 120.400 0.001 0.000 2.074 132 K HA -0.204 4.116 4.320 0.000 0.000 0.209 132 K C 2.436 179.037 176.600 0.001 0.000 1.048 132 K CA 1.666 57.953 56.287 0.001 0.000 0.926 132 K CB -0.327 32.173 32.500 0.001 0.000 0.713 132 K HN 0.213 nan 8.250 nan 0.000 0.444 133 S N 0.896 116.597 115.700 0.001 0.000 2.368 133 S HA -0.143 4.327 4.470 0.000 0.000 0.224 133 S C 1.339 175.940 174.600 0.001 0.000 1.029 133 S CA 1.489 59.689 58.200 0.001 0.000 0.988 133 S CB -0.177 63.023 63.200 0.001 0.000 0.838 133 S HN 0.210 nan 8.310 nan 0.000 0.462 134 D N 1.280 121.681 120.400 0.001 0.000 2.117 134 D HA -0.036 4.604 4.640 0.000 0.000 0.197 134 D C 1.837 178.137 176.300 0.001 0.000 0.987 134 D CA 1.005 55.005 54.000 0.001 0.000 0.829 134 D CB -0.421 40.380 40.800 0.001 0.000 0.961 134 D HN 0.437 nan 8.370 nan 0.000 0.460 135 I N 0.436 121.007 120.570 0.001 0.000 2.208 135 I HA -0.272 3.898 4.170 0.000 0.000 0.245 135 I C 2.484 178.602 176.117 0.001 0.000 1.097 135 I CA 0.994 62.295 61.300 0.001 0.000 1.363 135 I CB -0.200 37.801 38.000 0.001 0.000 1.051 135 I HN -0.045 nan 8.210 nan 0.000 0.413 136 S N -0.070 115.631 115.700 0.001 0.000 2.368 136 S HA -0.176 4.294 4.470 0.000 0.000 0.224 136 S C 2.245 176.846 174.600 0.001 0.000 1.029 136 S CA 1.940 60.140 58.200 0.001 0.000 0.988 136 S CB -0.183 63.018 63.200 0.001 0.000 0.838 136 S HN 0.399 nan 8.310 nan 0.000 0.462 137 S N 2.067 117.767 115.700 0.001 0.000 2.368 137 S HA -0.079 4.391 4.470 0.000 0.000 0.225 137 S C 1.815 176.416 174.600 0.002 0.000 1.030 137 S CA 1.354 59.555 58.200 0.001 0.000 0.999 137 S CB -0.677 62.524 63.200 0.001 0.000 0.844 137 S HN 0.591 nan 8.310 nan 0.000 0.459 138 N N 1.460 120.161 118.700 0.002 0.000 2.104 138 N HA -0.063 4.677 4.740 0.000 0.000 0.190 138 N C 1.899 177.410 175.510 0.002 0.000 1.024 138 N CA 1.333 54.384 53.050 0.002 0.000 0.853 138 N CB -1.084 37.404 38.487 0.002 0.000 1.008 138 N HN 0.461 nan 8.380 nan 0.000 0.424 139 G N 1.087 109.888 108.800 0.002 0.000 2.446 139 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 139 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 139 G C 1.590 176.491 174.900 0.002 0.000 1.168 139 G CA 0.605 45.706 45.100 0.002 0.000 0.771 139 G HN 0.238 nan 8.290 nan 0.000 0.551 140 L N 1.205 122.429 121.223 0.002 0.000 2.046 140 L HA 0.088 4.429 4.340 0.000 0.000 0.208 140 L C 3.175 180.046 176.870 0.002 0.000 1.077 140 L CA 2.043 56.884 54.840 0.002 0.000 0.747 140 L CB -0.548 41.512 42.059 0.001 0.000 0.896 140 L HN 0.262 nan 8.230 nan 0.000 0.432 141 A N -0.842 121.980 122.820 0.002 0.000 1.969 141 A HA -0.157 4.163 4.320 0.000 0.000 0.218 141 A C 2.256 179.842 177.584 0.003 0.000 1.169 141 A CA 1.791 53.830 52.037 0.003 0.000 0.635 141 A CB -0.749 18.253 19.000 0.003 0.000 0.810 141 A HN 0.465 nan 8.150 nan 0.000 0.445 142 I N -0.655 119.917 120.570 0.003 0.000 2.252 142 I HA -0.203 3.967 4.170 0.000 0.000 0.245 142 I C 2.588 178.707 176.117 0.003 0.000 1.102 142 I CA 1.676 62.978 61.300 0.003 0.000 1.385 142 I CB -0.466 37.535 38.000 0.003 0.000 1.064 142 I HN 0.233 nan 8.210 nan 0.000 0.414 143 T N -0.245 114.311 114.554 0.003 0.000 2.684 143 T HA -0.266 4.084 4.350 0.000 0.000 0.267 143 T C 1.552 176.253 174.700 0.002 0.000 1.036 143 T CA 2.037 64.138 62.100 0.002 0.000 1.148 143 T CB -0.420 68.449 68.868 0.002 0.000 0.863 143 T HN 0.453 nan 8.240 nan 0.000 0.436 144 D N 0.599 121.001 120.400 0.003 0.000 2.123 144 D HA -0.073 4.567 4.640 0.000 0.000 0.196 144 D C 2.031 178.333 176.300 0.004 0.000 0.992 144 D CA 0.921 54.922 54.000 0.003 0.000 0.833 144 D CB -0.298 40.503 40.800 0.003 0.000 0.954 144 D HN 0.301 nan 8.370 nan 0.000 0.455 145 L N -0.231 120.995 121.223 0.004 0.000 2.056 145 L HA -0.153 4.187 4.340 0.000 0.000 0.207 145 L C 2.728 179.602 176.870 0.006 0.000 1.078 145 L CA 1.116 55.960 54.840 0.006 0.000 0.749 145 L CB -0.444 41.619 42.059 0.006 0.000 0.901 145 L HN 0.159 nan 8.230 nan 0.000 0.433 146 Q N -0.218 119.586 119.800 0.005 0.000 2.061 146 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 146 Q C 1.849 177.852 176.000 0.005 0.000 0.984 146 Q CA 1.844 57.650 55.803 0.005 0.000 0.846 146 Q CB -0.129 28.612 28.738 0.004 0.000 0.902 146 Q HN 0.461 nan 8.270 nan 0.000 0.421 147 D N 0.068 120.470 120.400 0.003 0.000 2.117 147 D HA -0.128 4.512 4.640 0.000 0.000 0.197 147 D C 1.887 178.188 176.300 0.002 0.000 0.987 147 D CA 1.134 55.135 54.000 0.002 0.000 0.829 147 D CB -0.092 40.708 40.800 0.001 0.000 0.961 147 D HN 0.180 nan 8.370 nan 0.000 0.460 148 R N 0.144 120.646 120.500 0.004 0.000 2.092 148 R HA -0.022 4.318 4.340 0.000 0.000 0.231 148 R C 2.365 178.670 176.300 0.008 0.000 1.119 148 R CA 0.451 56.554 56.100 0.005 0.000 0.970 148 R CB -0.154 30.150 30.300 0.006 0.000 0.864 148 R HN 0.067 nan 8.270 nan 0.000 0.440 149 V N 1.290 121.210 119.914 0.011 0.000 2.453 149 V HA -0.193 3.927 4.120 0.000 0.000 0.247 149 V C 2.341 178.445 176.094 0.016 0.000 1.048 149 V CA 1.445 63.756 62.300 0.018 0.000 1.049 149 V CB -0.375 31.459 31.823 0.018 0.000 0.672 149 V HN 0.280 nan 8.190 nan 0.000 0.457 150 K N 0.092 120.498 120.400 0.009 0.000 2.057 150 K HA -0.209 4.111 4.320 0.000 0.000 0.207 150 K C 2.483 179.080 176.600 -0.005 0.000 1.049 150 K CA 1.793 58.083 56.287 0.004 0.000 0.931 150 K CB -0.273 32.228 32.500 0.001 0.000 0.714 150 K HN 0.411 nan 8.250 nan 0.000 0.440 151 S N 0.862 116.558 115.700 -0.008 0.000 2.359 151 S HA -0.125 4.345 4.470 0.000 0.000 0.224 151 S C 2.012 176.592 174.600 -0.033 0.000 1.035 151 S CA 1.213 59.401 58.200 -0.019 0.000 1.018 151 S CB -0.285 62.906 63.200 -0.015 0.000 0.876 151 S HN 0.364 nan 8.310 nan 0.000 0.448 152 L N 0.940 122.155 121.223 -0.013 0.000 2.042 152 L HA -0.112 4.228 4.340 0.000 0.000 0.210 152 L C 2.672 179.529 176.870 -0.022 0.000 1.076 152 L CA 1.714 56.551 54.840 -0.005 0.000 0.749 152 L CB -0.579 41.511 42.059 0.052 0.000 0.893 152 L HN 0.397 nan 8.230 nan 0.000 0.432 153 E N -0.367 119.842 120.200 0.016 0.000 2.265 153 E HA -0.179 4.171 4.350 0.000 0.000 0.196 153 E C 2.049 178.624 176.600 -0.042 0.000 0.996 153 E CA 1.287 57.710 56.400 0.038 0.000 0.832 153 E CB 0.001 29.726 29.700 0.040 0.000 0.756 153 E HN 0.501 nan 8.360 nan 0.000 0.491 154 S N -0.178 115.473 115.700 -0.083 0.000 2.593 154 S HA 0.012 4.482 4.470 0.000 0.000 0.217 154 S C 0.734 175.232 174.600 -0.170 0.000 0.966 154 S CA -0.272 57.873 58.200 -0.093 0.000 0.914 154 S CB 0.033 63.197 63.200 -0.061 0.000 0.776 154 S HN -0.107 nan 8.310 nan 0.000 0.523 155 T N 3.009 117.360 114.554 -0.338 0.000 2.829 155 T HA 0.401 4.751 4.350 0.000 0.000 0.293 155 T C 1.542 176.057 174.700 -0.308 0.000 0.970 155 T CA 0.375 62.232 62.100 -0.406 0.000 1.168 155 T CB 0.952 69.395 68.868 -0.709 0.000 0.911 155 T HN 0.468 nan 8.240 nan 0.000 0.535 156 A N 3.763 126.493 122.820 -0.150 0.000 1.940 156 A HA -0.118 4.202 4.320 0.000 0.000 0.219 156 A C 2.449 180.007 177.584 -0.043 0.000 1.176 156 A CA 1.845 53.835 52.037 -0.079 0.000 0.631 156 A CB -0.763 18.206 19.000 -0.052 0.000 0.814 156 A HN 0.858 nan 8.150 nan 0.000 0.446 157 S N -1.040 114.645 115.700 -0.025 0.000 2.555 157 S HA -0.136 4.334 4.470 0.000 0.000 0.230 157 S C 1.491 176.178 174.600 0.145 0.000 0.978 157 S CA 0.956 59.186 58.200 0.049 0.000 0.934 157 S CB -1.035 62.208 63.200 0.071 0.000 0.766 157 S HN 0.774 nan 8.310 nan 0.000 0.533 158 H N 0.995 120.063 119.070 -0.005 0.000 2.387 158 H HA 0.011 4.567 4.556 0.000 0.000 0.299 158 H C 2.141 177.461 175.328 -0.013 0.000 1.090 158 H CA 0.606 56.653 56.048 -0.002 0.000 1.332 158 H CB -0.283 29.478 29.762 -0.002 0.000 1.386 158 H HN 0.616 nan 8.280 nan 0.000 0.516 159 G N 0.641 109.500 108.800 0.098 0.000 3.210 159 G HA2 0.114 4.074 3.960 0.000 0.000 0.220 159 G HA3 0.114 4.074 3.960 0.000 0.000 0.220 159 G C 0.261 175.139 174.900 -0.036 0.000 1.200 159 G CA -0.195 44.920 45.100 0.024 0.000 0.834 159 G HN 0.108 nan 8.290 nan 0.000 0.524 160 L N 2.052 123.244 121.223 -0.051 0.000 2.331 160 L HA 0.412 4.752 4.340 0.000 0.000 0.278 160 L C 0.508 177.225 176.870 -0.255 0.000 1.106 160 L CA -0.398 54.323 54.840 -0.198 0.000 0.824 160 L CB 1.345 43.273 42.059 -0.217 0.000 1.142 160 L HN 0.226 nan 8.230 nan 0.000 0.443 161 S N 1.841 117.297 115.700 -0.408 0.000 2.709 161 S HA 0.783 5.253 4.470 0.000 0.000 0.302 161 S C -0.949 173.246 174.600 -0.676 0.000 1.127 161 S CA -0.791 57.217 58.200 -0.319 0.000 0.905 161 S CB 1.898 65.039 63.200 -0.099 0.000 1.151 161 S HN 0.252 nan 8.310 nan 0.000 0.510 162 F N 0.462 120.418 119.950 0.010 0.000 2.539 162 F HA 0.584 5.111 4.527 0.000 0.000 0.318 162 F C 0.279 176.084 175.800 0.009 0.000 1.135 162 F CA -0.519 57.487 58.000 0.010 0.000 0.915 162 F CB 2.437 41.443 39.000 0.010 0.000 1.176 162 F HN 0.550 nan 8.300 nan 0.000 0.440 163 S N 3.522 119.308 115.700 0.143 0.000 2.541 163 S HA 0.500 4.970 4.470 0.000 0.000 0.283 163 S C -2.531 172.125 174.600 0.095 0.000 1.196 163 S CA -1.350 56.902 58.200 0.087 0.000 1.062 163 S CB 1.244 64.472 63.200 0.046 0.000 1.009 163 S HN 0.216 nan 8.310 nan 0.000 0.502 164 P HA 0.060 nan 4.420 nan 0.000 0.263 164 P C -1.836 175.494 177.300 0.051 0.000 1.175 164 P CA -0.681 62.452 63.100 0.055 0.000 0.761 164 P CB -0.009 31.714 31.700 0.037 0.000 0.794 165 P HA 0.108 nan 4.420 nan 0.000 0.257 165 P C -0.323 177.007 177.300 0.051 0.000 1.325 165 P CA 0.350 63.479 63.100 0.049 0.000 0.850 165 P CB 0.388 32.118 31.700 0.050 0.000 1.324 166 L N 0.659 121.926 121.223 0.075 0.000 2.371 166 L HA 0.387 4.727 4.340 0.000 0.000 0.272 166 L C 0.780 177.694 176.870 0.074 0.000 1.124 166 L CA -0.156 54.730 54.840 0.077 0.000 0.816 166 L CB 0.888 43.051 42.059 0.173 0.000 1.129 166 L HN 0.042 nan 8.230 nan 0.000 0.448 167 S N 1.848 117.543 115.700 -0.009 0.000 2.579 167 S HA 0.709 5.179 4.470 0.000 0.000 0.272 167 S C -1.146 173.387 174.600 -0.113 0.000 1.141 167 S CA -0.829 57.367 58.200 -0.007 0.000 0.843 167 S CB 2.221 65.423 63.200 0.002 0.000 1.122 167 S HN 0.373 nan 8.310 nan 0.000 0.468 168 V N 0.482 120.357 119.914 -0.065 0.000 2.656 168 V HA 0.908 5.028 4.120 0.000 0.000 0.307 168 V C -0.844 175.224 176.094 -0.042 0.000 1.051 168 V CA -0.191 62.042 62.300 -0.111 0.000 0.893 168 V CB 1.493 33.251 31.823 -0.108 0.000 0.999 168 V HN 1.705 nan 8.190 nan 0.000 0.426 169 A N 4.175 126.964 122.820 -0.052 0.000 2.385 169 A HA 0.662 4.982 4.320 0.000 0.000 0.290 169 A C -0.082 177.486 177.584 -0.027 0.000 1.094 169 A CA 0.181 52.202 52.037 -0.027 0.000 0.729 169 A CB 0.900 19.885 19.000 -0.026 0.000 1.194 169 A HN 1.491 nan 8.150 nan 0.000 0.442 170 D N 1.937 122.329 120.400 -0.014 0.000 2.689 170 D HA -0.114 4.526 4.640 0.000 0.000 0.237 170 D C 1.274 177.564 176.300 -0.017 0.000 1.148 170 D CA 2.778 56.770 54.000 -0.012 0.000 0.656 170 D CB -1.068 39.724 40.800 -0.013 0.000 1.050 170 D HN 2.263 nan 8.370 nan 0.000 0.426 171 G N -1.936 106.853 108.800 -0.017 0.000 2.184 171 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 171 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 171 G C 0.406 175.274 174.900 -0.053 0.000 0.975 171 G CA 0.356 45.443 45.100 -0.020 0.000 0.642 171 G HN 0.991 nan 8.290 nan 0.000 0.536 172 V N 1.376 121.248 119.914 -0.070 0.000 2.383 172 V HA 0.551 4.671 4.120 0.000 0.000 0.275 172 V C 0.648 176.645 176.094 -0.161 0.000 1.036 172 V CA -0.749 61.494 62.300 -0.095 0.000 0.889 172 V CB 1.732 33.515 31.823 -0.067 0.000 0.985 172 V HN 0.242 nan 8.190 nan 0.000 0.459 173 V N 4.550 124.321 119.914 -0.239 0.000 2.439 173 V HA 0.494 4.614 4.120 0.000 0.000 0.282 173 V C 0.347 176.299 176.094 -0.238 0.000 1.039 173 V CA 0.056 62.120 62.300 -0.394 0.000 0.913 173 V CB 1.542 32.949 31.823 -0.693 0.000 0.983 173 V HN 0.920 nan 8.190 nan 0.000 0.460 174 S N 3.838 119.421 115.700 -0.194 0.000 2.600 174 S HA 0.693 5.163 4.470 0.000 0.000 0.300 174 S C -0.841 173.714 174.600 -0.075 0.000 1.087 174 S CA -0.544 57.593 58.200 -0.106 0.000 0.965 174 S CB 1.890 65.047 63.200 -0.072 0.000 1.089 174 S HN 0.601 nan 8.310 nan 0.000 0.496 175 L N 2.857 124.057 121.223 -0.038 0.000 2.264 175 L HA 0.437 4.777 4.340 0.000 0.000 0.289 175 L C -0.904 175.969 176.870 0.005 0.000 1.044 175 L CA -0.082 54.756 54.840 -0.004 0.000 0.807 175 L CB 0.439 42.503 42.059 0.009 0.000 1.192 175 L HN 0.462 nan 8.230 nan 0.000 0.425 176 D N 6.721 127.130 120.400 0.016 0.000 2.312 176 D HA 0.295 4.935 4.640 0.000 0.000 0.252 176 D C -0.334 175.993 176.300 0.044 0.000 1.150 176 D CA 0.424 54.438 54.000 0.022 0.000 0.870 176 D CB 1.179 41.992 40.800 0.022 0.000 1.153 176 D HN 0.541 nan 8.370 nan 0.000 0.457 177 M N 1.487 121.115 119.600 0.046 0.000 2.311 177 M HA 0.121 4.601 4.480 0.000 0.000 0.325 177 M C -0.338 176.015 176.300 0.090 0.000 1.061 177 M CA -1.038 54.308 55.300 0.076 0.000 0.957 177 M CB 2.119 34.749 32.600 0.051 0.000 1.646 177 M HN 0.073 nan 8.290 nan 0.000 0.434 178 D N 5.399 125.885 120.400 0.143 0.000 2.346 178 D HA 0.127 4.767 4.640 0.000 0.000 0.260 178 D C -1.597 174.802 176.300 0.165 0.000 1.252 178 D CA -1.776 52.323 54.000 0.165 0.000 0.895 178 D CB 1.063 41.981 40.800 0.196 0.000 1.097 178 D HN 0.261 nan 8.370 nan 0.000 0.489 179 P HA -0.145 nan 4.420 nan 0.000 0.226 179 P C 0.753 178.004 177.300 -0.082 0.000 1.153 179 P CA 0.814 63.892 63.100 -0.038 0.000 0.777 179 P CB -0.025 31.584 31.700 -0.152 0.000 0.794 180 Y N -2.285 118.063 120.300 0.081 0.000 2.509 180 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 180 Y C 2.223 178.195 175.900 0.120 0.000 1.133 180 Y CA 0.809 58.925 58.100 0.028 0.000 1.283 180 Y CB -0.484 37.947 38.460 -0.048 0.000 1.001 180 Y HN -0.064 nan 8.280 nan 0.000 0.555 181 F N -0.740 119.293 119.950 0.138 0.000 2.577 181 F HA 0.254 4.781 4.527 0.000 0.000 0.276 181 F C 0.704 176.578 175.800 0.124 0.000 1.032 181 F CA -0.556 57.511 58.000 0.112 0.000 1.297 181 F CB 0.275 39.314 39.000 0.065 0.000 1.061 181 F HN -0.028 nan 8.300 nan 0.000 0.680 182 C N -0.116 119.188 119.300 0.006 0.000 3.318 182 C HA 0.871 5.331 4.460 0.000 0.000 0.322 182 C C -0.565 174.396 174.990 -0.048 0.000 1.398 182 C CA -0.273 58.649 59.018 -0.159 0.000 1.339 182 C CB 1.147 28.745 27.740 -0.236 0.000 1.668 182 C HN 0.647 nan 8.230 nan 0.000 0.462 183 S N 0.128 115.780 115.700 -0.080 0.000 2.643 183 S HA 0.782 5.252 4.470 0.000 0.000 0.270 183 S C -1.683 172.881 174.600 -0.061 0.000 1.166 183 S CA -0.545 57.620 58.200 -0.058 0.000 0.815 183 S CB 1.409 64.566 63.200 -0.072 0.000 1.139 183 S HN 1.731 nan 8.310 nan 0.000 0.472 184 Q N 0.163 119.934 119.800 -0.049 0.000 2.337 184 Q HA 0.759 5.099 4.340 0.000 0.000 0.266 184 Q C -1.140 174.831 176.000 -0.050 0.000 1.023 184 Q CA -0.693 55.082 55.803 -0.047 0.000 0.829 184 Q CB 1.463 30.181 28.738 -0.034 0.000 1.306 184 Q HN 0.534 nan 8.270 nan 0.000 0.449 185 R N 3.241 123.710 120.500 -0.051 0.000 2.629 185 R HA 0.344 4.684 4.340 0.000 0.000 0.277 185 R C -0.126 176.151 176.300 -0.039 0.000 1.637 185 R CA -0.141 55.931 56.100 -0.047 0.000 1.663 185 R CB 0.119 30.385 30.300 -0.057 0.000 1.228 185 R HN 0.754 nan 8.270 nan 0.000 0.632 186 V N -0.568 119.326 119.914 -0.033 0.000 0.558 186 V HA -0.399 3.721 4.120 0.000 0.000 0.092 186 V C 0.905 176.983 176.094 -0.027 0.000 2.022 186 V CA 2.298 64.581 62.300 -0.028 0.000 3.478 186 V CB -1.532 30.276 31.823 -0.024 0.000 0.770 186 V HN 0.719 nan 8.190 nan 0.000 0.801 187 S N 1.046 116.728 115.700 -0.031 0.000 2.687 187 S HA 0.744 5.214 4.470 0.000 0.000 0.283 187 S C -0.705 173.872 174.600 -0.039 0.000 1.170 187 S CA -0.406 57.776 58.200 -0.030 0.000 1.008 187 S CB 2.150 65.333 63.200 -0.029 0.000 1.026 187 S HN 0.917 nan 8.310 nan 0.000 0.541 188 L N 1.892 123.094 121.223 -0.035 0.000 2.361 188 L HA 0.541 4.881 4.340 0.000 0.000 0.278 188 L C 0.290 177.116 176.870 -0.073 0.000 1.113 188 L CA 1.029 55.841 54.840 -0.046 0.000 0.849 188 L CB 0.492 42.535 42.059 -0.027 0.000 1.155 188 L HN 1.027 nan 8.230 nan 0.000 0.452 189 T N 2.158 116.652 114.554 -0.102 0.000 2.693 189 T HA 0.628 4.978 4.350 0.000 0.000 0.278 189 T C -0.004 174.578 174.700 -0.196 0.000 0.994 189 T CA 0.094 62.114 62.100 -0.133 0.000 1.033 189 T CB 0.978 69.777 68.868 -0.115 0.000 1.342 189 T HN 0.810 nan 8.240 nan 0.000 0.538 190 S N 0.165 115.736 115.700 -0.216 0.000 2.625 190 S HA 0.415 4.885 4.470 0.000 0.000 0.262 190 S C 0.000 174.462 174.600 -0.230 0.000 1.223 190 S CA -0.561 57.483 58.200 -0.260 0.000 0.993 190 S CB -0.455 62.605 63.200 -0.234 0.000 1.051 190 S HN 0.812 nan 8.310 nan 0.000 0.562 191 Y N -0.181 120.020 120.300 -0.165 0.000 2.578 191 Y HA 0.401 4.951 4.550 0.000 0.000 0.339 191 Y C 1.272 177.109 175.900 -0.105 0.000 1.231 191 Y CA -0.290 57.740 58.100 -0.117 0.000 1.461 191 Y CB 0.152 38.573 38.460 -0.065 0.000 1.323 191 Y HN 0.707 nan 8.280 nan 0.000 0.590 192 S N 1.413 117.129 115.700 0.027 0.000 2.502 192 S HA 0.454 4.924 4.470 0.000 0.000 0.215 192 S C 0.890 175.498 174.600 0.013 0.000 1.009 192 S CA -0.107 58.071 58.200 -0.036 0.000 0.908 192 S CB -0.404 62.757 63.200 -0.064 0.000 0.801 192 S HN 0.999 nan 8.310 nan 0.000 0.505 193 A N 2.106 124.921 122.820 -0.008 0.000 2.531 193 A HA 0.255 4.575 4.320 0.000 0.000 0.236 193 A C 0.269 177.854 177.584 0.002 0.000 1.062 193 A CA -0.128 51.781 52.037 -0.212 0.000 0.760 193 A CB -0.097 18.409 19.000 -0.823 0.000 0.995 193 A HN 0.569 nan 8.150 nan 0.000 0.501 194 E N 0.916 121.099 120.200 -0.027 0.000 2.344 194 E HA 0.345 4.695 4.350 0.000 0.000 0.270 194 E C 0.601 177.245 176.600 0.073 0.000 1.021 194 E CA 0.074 56.505 56.400 0.052 0.000 0.887 194 E CB 0.788 30.508 29.700 0.033 0.000 0.997 194 E HN 0.771 nan 8.360 nan 0.000 0.429 195 A N 3.852 126.743 122.820 0.119 0.000 2.386 195 A HA 0.101 4.421 4.320 0.000 0.000 0.246 195 A C -0.100 177.533 177.584 0.081 0.000 1.089 195 A CA 0.129 52.213 52.037 0.079 0.000 0.790 195 A CB 0.446 19.523 19.000 0.128 0.000 1.042 195 A HN 0.652 nan 8.150 nan 0.000 0.497 196 Q N -0.839 119.001 119.800 0.066 0.000 2.345 196 Q HA 0.539 4.880 4.340 0.000 0.000 0.275 196 Q C -1.699 174.391 176.000 0.150 0.000 1.063 196 Q CA -0.757 55.104 55.803 0.097 0.000 0.819 196 Q CB 2.351 31.134 28.738 0.074 0.000 1.356 196 Q HN 0.552 nan 8.270 nan 0.000 0.418 197 L N 2.680 124.004 121.223 0.168 0.000 2.313 197 L HA 0.465 4.805 4.340 0.000 0.000 0.273 197 L C -1.227 175.733 176.870 0.151 0.000 1.028 197 L CA -0.001 54.953 54.840 0.190 0.000 0.871 197 L CB 0.871 43.022 42.059 0.153 0.000 1.242 197 L HN 0.664 nan 8.230 nan 0.000 0.434 198 M N 4.088 123.799 119.600 0.185 0.000 2.211 198 M HA 0.366 4.846 4.480 0.000 0.000 0.356 198 M C -0.438 175.998 176.300 0.226 0.000 1.216 198 M CA 0.242 55.687 55.300 0.243 0.000 1.134 198 M CB 0.865 33.690 32.600 0.375 0.000 1.564 198 M HN 0.508 nan 8.290 nan 0.000 0.463 199 Q N 4.163 124.092 119.800 0.216 0.000 2.310 199 Q HA 0.683 5.023 4.340 0.000 0.000 0.270 199 Q C -1.402 174.713 176.000 0.190 0.000 1.025 199 Q CA -0.493 55.363 55.803 0.089 0.000 0.772 199 Q CB 1.855 30.637 28.738 0.074 0.000 1.253 199 Q HN 0.655 nan 8.270 nan 0.000 0.450 200 F N -1.632 118.375 119.950 0.095 0.000 2.779 200 F HA 0.664 5.191 4.527 0.000 0.000 0.316 200 F C -1.206 174.679 175.800 0.142 0.000 1.164 200 F CA -1.453 56.600 58.000 0.088 0.000 0.924 200 F CB 1.269 40.267 39.000 -0.004 0.000 1.348 200 F HN 0.172 nan 8.300 nan 0.000 0.467 201 R N 0.583 121.298 120.500 0.358 0.000 2.604 201 R HA 0.457 4.797 4.340 0.000 0.000 0.287 201 R C -2.021 174.553 176.300 0.456 0.000 0.970 201 R CA -0.659 55.614 56.100 0.287 0.000 0.946 201 R CB 1.962 32.387 30.300 0.208 0.000 1.127 201 R HN 0.747 nan 8.270 nan 0.000 0.473 202 W N 4.552 125.974 121.300 0.203 0.000 2.968 202 W HA 0.290 4.950 4.660 0.000 0.000 0.337 202 W C -1.303 175.262 176.519 0.077 0.000 1.060 202 W CA -1.425 56.046 57.345 0.210 0.000 1.240 202 W CB 1.422 31.076 29.460 0.323 0.000 1.370 202 W HN 0.465 nan 8.180 nan 0.000 0.459 203 M N 5.593 125.444 119.600 0.419 0.000 2.143 203 M HA 0.507 4.988 4.480 0.000 0.000 0.348 203 M C 0.028 176.284 176.300 -0.073 0.000 1.375 203 M CA 0.229 55.606 55.300 0.128 0.000 1.124 203 M CB 0.433 33.087 32.600 0.091 0.000 1.669 203 M HN 0.472 nan 8.290 nan 0.000 0.469 204 A N 6.073 128.676 122.820 -0.361 0.000 2.293 204 A HA 0.700 5.021 4.320 0.000 0.000 0.302 204 A C -0.665 176.658 177.584 -0.435 0.000 1.119 204 A CA -0.688 50.885 52.037 -0.774 0.000 0.823 204 A CB 0.774 19.027 19.000 -1.246 0.000 1.097 204 A HN 0.927 nan 8.150 nan 0.000 0.491 205 R N 0.936 121.180 120.500 -0.426 0.000 2.439 205 R HA 0.456 4.796 4.340 0.000 0.000 0.310 205 R C 0.278 176.445 176.300 -0.222 0.000 0.955 205 R CA -0.371 55.582 56.100 -0.245 0.000 0.853 205 R CB 1.970 32.166 30.300 -0.173 0.000 1.171 205 R HN 0.881 nan 8.270 nan 0.000 0.449 206 G N 0.805 109.502 108.800 -0.171 0.000 2.313 206 G HA2 0.116 4.076 3.960 0.000 0.000 0.250 206 G HA3 0.116 4.076 3.960 0.000 0.000 0.250 206 G C 0.715 175.537 174.900 -0.131 0.000 1.281 206 G CA -0.089 44.919 45.100 -0.153 0.000 0.917 206 G HN 0.716 nan 8.290 nan 0.000 0.501 207 T N -1.184 113.293 114.554 -0.128 0.000 3.058 207 T HA 0.241 4.591 4.350 0.000 0.000 0.278 207 T C 0.328 174.973 174.700 -0.092 0.000 0.974 207 T CA -0.214 61.826 62.100 -0.100 0.000 0.893 207 T CB 0.121 68.935 68.868 -0.089 0.000 1.138 207 T HN 0.661 nan 8.240 nan 0.000 0.529 208 N N -0.507 118.125 118.700 -0.113 0.000 2.666 208 N HA 0.430 5.170 4.740 0.000 0.000 0.260 208 N C 0.579 176.003 175.510 -0.143 0.000 1.077 208 N CA 0.333 53.317 53.050 -0.110 0.000 1.026 208 N CB 0.833 39.262 38.487 -0.097 0.000 1.653 208 N HN 0.324 nan 8.380 nan 0.000 0.533 209 G N 1.015 109.737 108.800 -0.130 0.000 2.162 209 G HA2 -0.162 3.798 3.960 0.000 0.000 0.260 209 G HA3 -0.162 3.798 3.960 0.000 0.000 0.260 209 G C -0.081 174.725 174.900 -0.157 0.000 0.976 209 G CA 0.504 45.514 45.100 -0.151 0.000 0.655 209 G HN 1.128 nan 8.290 nan 0.000 0.533 210 S N -1.444 114.173 115.700 -0.139 0.000 2.556 210 S HA 0.611 5.081 4.470 0.000 0.000 0.280 210 S C 0.372 174.910 174.600 -0.104 0.000 1.141 210 S CA 0.795 58.919 58.200 -0.126 0.000 0.883 210 S CB 1.117 64.228 63.200 -0.150 0.000 1.103 210 S HN 1.504 nan 8.310 nan 0.000 0.453 211 S N 1.739 117.388 115.700 -0.086 0.000 2.663 211 S HA 0.327 4.797 4.470 0.000 0.000 0.243 211 S C -0.115 174.443 174.600 -0.070 0.000 1.009 211 S CA -0.393 57.763 58.200 -0.074 0.000 0.988 211 S CB 0.062 63.227 63.200 -0.059 0.000 0.896 211 S HN 0.617 nan 8.310 nan 0.000 0.502 212 D N 2.715 123.068 120.400 -0.079 0.000 2.388 212 D HA 0.585 5.225 4.640 0.000 0.000 0.254 212 D C 0.209 176.458 176.300 -0.084 0.000 1.111 212 D CA 0.191 54.149 54.000 -0.071 0.000 0.993 212 D CB 1.918 42.676 40.800 -0.069 0.000 1.118 212 D HN 0.368 nan 8.370 nan 0.000 0.502 213 T N -1.342 113.168 114.554 -0.073 0.000 2.916 213 T HA 0.711 5.061 4.350 0.000 0.000 0.292 213 T C -0.360 174.297 174.700 -0.073 0.000 1.064 213 T CA -0.876 61.172 62.100 -0.087 0.000 1.011 213 T CB 1.103 69.930 68.868 -0.069 0.000 1.152 213 T HN 0.391 nan 8.240 nan 0.000 0.510 214 I N 0.612 121.130 120.570 -0.088 0.000 2.722 214 I HA 0.383 4.553 4.170 0.000 0.000 0.292 214 I C -1.796 174.298 176.117 -0.039 0.000 1.267 214 I CA -0.760 60.508 61.300 -0.052 0.000 1.036 214 I CB 2.086 40.061 38.000 -0.042 0.000 1.281 214 I HN 0.627 nan 8.210 nan 0.000 0.423 215 D N 8.703 129.109 120.400 0.009 0.000 2.295 215 D HA 0.395 5.035 4.640 0.000 0.000 0.248 215 D C -0.371 175.971 176.300 0.070 0.000 1.154 215 D CA 0.021 54.052 54.000 0.053 0.000 0.857 215 D CB 1.221 42.059 40.800 0.063 0.000 1.117 215 D HN 0.301 nan 8.370 nan 0.000 0.468 216 M N 1.197 120.865 119.600 0.114 0.000 2.363 216 M HA 0.269 4.749 4.480 0.000 0.000 0.343 216 M C 0.220 176.596 176.300 0.126 0.000 1.165 216 M CA -0.535 54.839 55.300 0.123 0.000 1.046 216 M CB 1.304 34.011 32.600 0.177 0.000 1.648 216 M HN 0.023 nan 8.290 nan 0.000 0.452 217 T N 2.891 117.487 114.554 0.070 0.000 2.743 217 T HA 0.527 4.877 4.350 0.000 0.000 0.293 217 T C -0.081 174.599 174.700 -0.033 0.000 0.945 217 T CA -0.385 61.732 62.100 0.029 0.000 1.030 217 T CB 0.570 69.454 68.868 0.026 0.000 0.912 217 T HN 0.413 nan 8.240 nan 0.000 0.483 218 V N 5.225 125.036 119.914 -0.172 0.000 2.495 218 V HA 0.402 4.522 4.120 0.000 0.000 0.298 218 V C 0.062 175.954 176.094 -0.337 0.000 1.031 218 V CA -1.057 61.074 62.300 -0.282 0.000 0.871 218 V CB 1.715 33.231 31.823 -0.512 0.000 0.988 218 V HN 0.798 nan 8.190 nan 0.000 0.432 219 N N 3.083 121.720 118.700 -0.106 0.000 2.408 219 N HA 0.650 5.390 4.740 0.000 0.000 0.280 219 N C -0.545 175.034 175.510 0.114 0.000 1.002 219 N CA -0.204 52.834 53.050 -0.019 0.000 0.907 219 N CB 2.274 40.773 38.487 0.020 0.000 1.161 219 N HN 0.804 nan 8.380 nan 0.000 0.488 220 A N 2.450 125.376 122.820 0.176 0.000 2.285 220 A HA 0.177 4.497 4.320 0.000 0.000 0.310 220 A C -0.754 176.944 177.584 0.190 0.000 1.266 220 A CA -0.638 51.545 52.037 0.242 0.000 0.832 220 A CB 0.329 19.581 19.000 0.419 0.000 1.163 220 A HN 0.775 nan 8.150 nan 0.000 0.499 221 H N 2.720 121.816 119.070 0.044 0.000 2.690 221 H HA 0.317 4.873 4.556 0.000 0.000 0.289 221 H C -0.946 174.443 175.328 0.103 0.000 1.089 221 H CA -0.343 55.740 56.048 0.059 0.000 1.299 221 H CB 0.436 30.215 29.762 0.028 0.000 1.405 221 H HN 0.674 nan 8.280 nan 0.000 0.463 222 C N 5.878 125.070 119.300 -0.180 0.000 2.255 222 C HA 0.284 4.744 4.460 0.000 0.000 0.326 222 C C -0.242 174.583 174.990 -0.276 0.000 1.258 222 C CA -0.649 58.239 59.018 -0.217 0.000 1.676 222 C CB -1.371 26.294 27.740 -0.125 0.000 2.314 222 C HN 0.914 nan 8.230 nan 0.000 0.509 223 H N 0.462 119.244 119.070 -0.479 0.000 3.108 223 H HA 0.632 5.188 4.556 0.000 0.000 0.329 223 H C 0.433 175.336 175.328 -0.707 0.000 0.978 223 H CA 0.069 55.819 56.048 -0.497 0.000 1.413 223 H CB 0.442 29.989 29.762 -0.357 0.000 1.670 223 H HN 1.010 nan 8.280 nan 0.000 0.512 224 G N 2.886 110.861 108.800 -1.374 0.000 2.596 224 G HA2 -0.369 3.592 3.960 0.000 0.000 0.295 224 G HA3 -0.369 3.592 3.960 0.000 0.000 0.295 224 G C 0.593 175.236 174.900 -0.429 0.000 1.240 224 G CA 0.239 44.658 45.100 -1.134 0.000 0.985 224 G HN 0.747 nan 8.290 nan 0.000 0.555 225 R N 0.443 120.780 120.500 -0.272 0.000 2.426 225 R HA 0.245 4.585 4.340 0.000 0.000 0.263 225 R C 0.902 176.989 176.300 -0.354 0.000 0.961 225 R CA -0.098 55.856 56.100 -0.243 0.000 1.086 225 R CB 0.323 30.546 30.300 -0.128 0.000 1.186 225 R HN 0.345 nan 8.270 nan 0.000 0.537 226 R N 0.688 120.886 120.500 -0.503 0.000 2.407 226 R HA 0.223 4.563 4.340 0.000 0.000 0.303 226 R C -1.069 174.902 176.300 -0.548 0.000 0.981 226 R CA 0.158 55.918 56.100 -0.567 0.000 0.905 226 R CB 1.297 31.168 30.300 -0.715 0.000 1.099 226 R HN -0.198 nan 8.270 nan 0.000 0.459 227 T N 4.286 118.569 114.554 -0.452 0.000 2.847 227 T HA 0.338 4.688 4.350 0.000 0.000 0.291 227 T C -1.454 172.999 174.700 -0.412 0.000 0.998 227 T CA -0.762 61.094 62.100 -0.408 0.000 0.967 227 T CB 0.783 69.372 68.868 -0.465 0.000 0.954 227 T HN 0.465 nan 8.240 nan 0.000 0.441 228 D N 2.513 122.792 120.400 -0.201 0.000 2.256 228 D HA 0.291 4.931 4.640 0.000 0.000 0.240 228 D C -0.694 175.572 176.300 -0.056 0.000 1.062 228 D CA -0.261 53.684 54.000 -0.091 0.000 0.832 228 D CB 1.315 42.179 40.800 0.106 0.000 1.135 228 D HN 0.370 nan 8.370 nan 0.000 0.484 229 Y N 1.180 121.507 120.300 0.044 0.000 2.323 229 Y HA 0.401 4.952 4.550 0.000 0.000 0.331 229 Y C 0.243 176.154 175.900 0.019 0.000 1.092 229 Y CA -0.701 57.427 58.100 0.046 0.000 1.150 229 Y CB 1.246 39.727 38.460 0.034 0.000 1.200 229 Y HN 0.140 nan 8.280 nan 0.000 0.472 230 M N 4.838 124.555 119.600 0.195 0.000 2.067 230 M HA 0.475 4.955 4.480 0.000 0.000 0.286 230 M C -1.162 175.168 176.300 0.049 0.000 0.922 230 M CA -0.102 55.251 55.300 0.087 0.000 0.937 230 M CB 1.245 33.878 32.600 0.054 0.000 1.550 230 M HN 0.457 nan 8.290 nan 0.000 0.433 231 M N 1.412 121.024 119.600 0.020 0.000 2.598 231 M HA 0.865 5.345 4.480 0.000 0.000 0.317 231 M C -0.289 176.020 176.300 0.015 0.000 1.179 231 M CA -0.662 54.641 55.300 0.005 0.000 0.936 231 M CB 2.534 35.124 32.600 -0.016 0.000 1.713 231 M HN 0.685 nan 8.290 nan 0.000 0.460 232 S N 0.536 116.251 115.700 0.025 0.000 2.618 232 S HA 0.921 5.391 4.470 0.000 0.000 0.277 232 S C -0.899 173.727 174.600 0.043 0.000 1.138 232 S CA -0.702 57.517 58.200 0.031 0.000 0.844 232 S CB 2.095 65.308 63.200 0.023 0.000 1.127 232 S HN 0.866 nan 8.310 nan 0.000 0.474 233 S N -0.702 115.026 115.700 0.047 0.000 2.579 233 S HA 0.647 5.117 4.470 0.000 0.000 0.272 233 S C -0.119 174.508 174.600 0.045 0.000 1.141 233 S CA -0.221 58.008 58.200 0.049 0.000 0.843 233 S CB 1.344 64.575 63.200 0.052 0.000 1.122 233 S HN 0.888 nan 8.310 nan 0.000 0.468 234 T N 0.774 115.352 114.554 0.041 0.000 3.001 234 T HA 0.390 4.740 4.350 0.000 0.000 0.251 234 T C 0.934 175.656 174.700 0.037 0.000 1.040 234 T CA 0.612 62.735 62.100 0.038 0.000 0.985 234 T CB -0.835 68.052 68.868 0.032 0.000 1.011 234 T HN 0.938 nan 8.240 nan 0.000 0.509 235 G N 1.156 109.977 108.800 0.034 0.000 2.516 235 G HA2 0.405 4.366 3.960 0.000 0.000 0.276 235 G HA3 0.405 4.366 3.960 0.000 0.000 0.276 235 G C -0.546 174.370 174.900 0.028 0.000 1.390 235 G CA -0.567 44.549 45.100 0.027 0.000 1.050 235 G HN 0.451 nan 8.290 nan 0.000 0.519 236 N N -1.965 116.744 118.700 0.016 0.000 2.269 236 N HA 0.538 5.278 4.740 0.000 0.000 0.304 236 N C -1.505 173.999 175.510 -0.010 0.000 1.072 236 N CA -0.642 52.414 53.050 0.010 0.000 0.802 236 N CB 1.871 40.363 38.487 0.008 0.000 1.348 236 N HN 0.311 nan 8.380 nan 0.000 0.484 237 L N 2.250 123.458 121.223 -0.025 0.000 2.376 237 L HA 0.531 4.871 4.340 0.000 0.000 0.275 237 L C -0.809 176.020 176.870 -0.069 0.000 0.987 237 L CA -0.258 54.551 54.840 -0.052 0.000 0.828 237 L CB 1.700 43.724 42.059 -0.059 0.000 1.249 237 L HN 0.569 nan 8.230 nan 0.000 0.409 238 T N 4.805 119.320 114.554 -0.066 0.000 2.749 238 T HA 0.541 4.892 4.350 0.000 0.000 0.295 238 T C -0.203 174.440 174.700 -0.095 0.000 0.936 238 T CA -0.207 61.852 62.100 -0.068 0.000 1.060 238 T CB 0.602 69.439 68.868 -0.051 0.000 0.904 238 T HN 0.512 nan 8.240 nan 0.000 0.500 239 V N 1.474 121.322 119.914 -0.109 0.000 2.864 239 V HA 0.840 4.960 4.120 0.000 0.000 0.314 239 V C 0.631 176.660 176.094 -0.109 0.000 1.073 239 V CA -0.747 61.470 62.300 -0.137 0.000 0.956 239 V CB 1.844 33.550 31.823 -0.194 0.000 1.023 239 V HN 0.855 nan 8.190 nan 0.000 0.435 240 T N -1.529 112.959 114.554 -0.111 0.000 3.043 240 T HA 0.442 4.792 4.350 0.000 0.000 0.272 240 T C 0.585 175.234 174.700 -0.085 0.000 0.990 240 T CA 0.490 62.539 62.100 -0.085 0.000 0.897 240 T CB -0.297 68.526 68.868 -0.074 0.000 1.111 240 T HN 1.555 nan 8.240 nan 0.000 0.529 241 S N 1.392 117.027 115.700 -0.108 0.000 2.790 241 S HA 0.397 4.867 4.470 0.000 0.000 0.292 241 S C 0.010 174.538 174.600 -0.120 0.000 1.197 241 S CA -0.216 57.923 58.200 -0.102 0.000 0.851 241 S CB 0.852 63.992 63.200 -0.099 0.000 1.217 241 S HN 0.121 nan 8.310 nan 0.000 0.526 242 N N -0.039 118.595 118.700 -0.110 0.000 2.412 242 N HA 0.134 4.874 4.740 0.000 0.000 0.184 242 N C -0.124 175.288 175.510 -0.164 0.000 1.101 242 N CA 0.252 53.234 53.050 -0.114 0.000 0.881 242 N CB -0.030 38.410 38.487 -0.080 0.000 0.969 242 N HN 0.409 nan 8.380 nan 0.000 0.459 243 V N 0.367 120.167 119.914 -0.190 0.000 2.841 243 V HA 0.517 4.637 4.120 0.000 0.000 0.310 243 V C -0.891 175.012 176.094 -0.318 0.000 1.090 243 V CA -1.062 61.089 62.300 -0.249 0.000 0.930 243 V CB 2.261 33.977 31.823 -0.177 0.000 1.014 243 V HN -0.072 nan 8.190 nan 0.000 0.425 244 V N 5.217 124.828 119.914 -0.506 0.000 2.876 244 V HA 0.703 4.823 4.120 0.000 0.000 0.312 244 V C -1.550 174.239 176.094 -0.508 0.000 1.085 244 V CA -0.588 61.398 62.300 -0.524 0.000 0.945 244 V CB 2.110 33.547 31.823 -0.645 0.000 1.017 244 V HN 0.699 nan 8.190 nan 0.000 0.428 245 L N 5.992 127.033 121.223 -0.302 0.000 2.296 245 L HA 0.655 4.995 4.340 0.000 0.000 0.286 245 L C -0.672 176.109 176.870 -0.149 0.000 1.023 245 L CA -0.183 54.549 54.840 -0.179 0.000 0.812 245 L CB 1.447 43.438 42.059 -0.114 0.000 1.223 245 L HN 0.602 nan 8.230 nan 0.000 0.421 246 L N 2.757 123.951 121.223 -0.048 0.000 2.349 246 L HA 0.661 5.001 4.340 0.000 0.000 0.278 246 L C -0.281 176.496 176.870 -0.155 0.000 0.996 246 L CA 0.164 54.955 54.840 -0.082 0.000 0.825 246 L CB 1.934 44.060 42.059 0.111 0.000 1.243 246 L HN 0.567 nan 8.230 nan 0.000 0.412 247 T N 5.122 119.476 114.554 -0.333 0.000 2.829 247 T HA 0.546 4.896 4.350 0.000 0.000 0.282 247 T C -0.851 173.419 174.700 -0.716 0.000 0.990 247 T CA 0.151 62.036 62.100 -0.358 0.000 1.028 247 T CB 0.491 69.238 68.868 -0.202 0.000 0.951 247 T HN 0.245 nan 8.240 nan 0.000 0.460 248 F N 2.579 122.098 119.950 -0.719 0.000 2.434 248 F HA 0.324 4.852 4.527 0.000 0.000 0.367 248 F C 0.226 175.898 175.800 -0.213 0.000 1.093 248 F CA -1.117 56.337 58.000 -0.909 0.000 1.085 248 F CB 1.061 38.846 39.000 -2.025 0.000 1.322 248 F HN 0.398 nan 8.300 nan 0.000 0.452 249 D N 3.291 123.878 120.400 0.311 0.000 2.217 249 D HA 0.283 4.923 4.640 0.000 0.000 0.243 249 D C 1.088 177.703 176.300 0.525 0.000 1.054 249 D CA -0.309 53.915 54.000 0.373 0.000 0.838 249 D CB 1.615 42.524 40.800 0.183 0.000 1.162 249 D HN 0.449 nan 8.370 nan 0.000 0.472 250 L N 2.281 123.719 121.223 0.357 0.000 2.129 250 L HA -0.185 4.155 4.340 0.000 0.000 0.212 250 L C 2.189 179.020 176.870 -0.065 0.000 1.087 250 L CA 0.737 55.596 54.840 0.032 0.000 0.757 250 L CB -0.383 41.681 42.059 0.009 0.000 0.896 250 L HN 0.349 nan 8.230 nan 0.000 0.434 251 S N -0.509 115.216 115.700 0.041 0.000 2.419 251 S HA -0.168 4.302 4.470 0.000 0.000 0.235 251 S C 1.192 175.799 174.600 0.013 0.000 1.019 251 S CA 1.147 59.355 58.200 0.014 0.000 0.982 251 S CB -0.239 62.986 63.200 0.041 0.000 0.789 251 S HN 0.452 nan 8.310 nan 0.000 0.490 252 D N 0.699 121.144 120.400 0.076 0.000 2.319 252 D HA 0.194 4.834 4.640 0.000 0.000 0.230 252 D C -0.060 176.262 176.300 0.037 0.000 1.094 252 D CA 0.203 54.275 54.000 0.121 0.000 0.856 252 D CB 0.071 41.022 40.800 0.252 0.000 0.915 252 D HN 0.379 nan 8.370 nan 0.000 0.517 253 I N 0.880 121.318 120.570 -0.220 0.000 2.297 253 I HA 0.049 4.219 4.170 0.000 0.000 0.291 253 I C 1.450 177.490 176.117 -0.130 0.000 1.033 253 I CA -0.167 60.964 61.300 -0.282 0.000 1.253 253 I CB 1.768 39.382 38.000 -0.644 0.000 1.396 253 I HN -0.263 nan 8.210 nan 0.000 0.476 254 T N 2.898 117.444 114.554 -0.012 0.000 2.814 254 T HA -0.124 4.226 4.350 0.000 0.000 0.254 254 T C 1.039 175.772 174.700 0.055 0.000 1.037 254 T CA 0.951 63.062 62.100 0.018 0.000 1.143 254 T CB -0.185 68.711 68.868 0.047 0.000 0.866 254 T HN 0.520 nan 8.240 nan 0.000 0.431 255 H N 2.891 121.946 119.070 -0.025 0.000 3.198 255 H HA 0.279 4.835 4.556 0.000 0.000 0.255 255 H C 0.093 175.364 175.328 -0.094 0.000 1.729 255 H CA -0.802 55.233 56.048 -0.022 0.000 1.495 255 H CB -0.723 29.064 29.762 0.042 0.000 1.807 255 H HN 0.410 nan 8.280 nan 0.000 0.554 256 I N 2.067 122.533 120.570 -0.172 0.000 2.634 256 I HA 0.279 4.449 4.170 0.000 0.000 0.284 256 I C -2.140 173.752 176.117 -0.376 0.000 1.124 256 I CA -1.998 59.094 61.300 -0.345 0.000 1.417 256 I CB 0.631 38.478 38.000 -0.255 0.000 1.396 256 I HN 0.300 nan 8.210 nan 0.000 0.571 257 P HA 0.091 nan 4.420 nan 0.000 0.274 257 P C 0.314 177.504 177.300 -0.184 0.000 1.256 257 P CA -0.501 62.431 63.100 -0.280 0.000 0.795 257 P CB 1.283 32.836 31.700 -0.245 0.000 1.038 258 S N -0.820 114.814 115.700 -0.111 0.000 2.428 258 S HA -0.096 4.374 4.470 0.000 0.000 0.230 258 S C 0.769 175.327 174.600 -0.071 0.000 1.014 258 S CA 0.880 59.037 58.200 -0.072 0.000 0.957 258 S CB -0.612 62.568 63.200 -0.034 0.000 0.784 258 S HN 0.481 nan 8.310 nan 0.000 0.499 259 D N 1.424 121.779 120.400 -0.076 0.000 2.622 259 D HA 0.180 4.820 4.640 0.000 0.000 0.262 259 D C 0.632 176.856 176.300 -0.127 0.000 1.189 259 D CA -0.233 53.716 54.000 -0.084 0.000 0.985 259 D CB 0.352 41.121 40.800 -0.052 0.000 0.994 259 D HN 0.164 nan 8.370 nan 0.000 0.513 260 L N 2.043 123.182 121.223 -0.139 0.000 2.265 260 L HA 0.000 4.340 4.340 0.000 0.000 0.215 260 L C 2.039 178.827 176.870 -0.136 0.000 1.117 260 L CA 1.297 56.041 54.840 -0.160 0.000 0.782 260 L CB -0.314 41.650 42.059 -0.157 0.000 0.914 260 L HN 0.325 nan 8.230 nan 0.000 0.441 261 A N -0.972 121.760 122.820 -0.147 0.000 2.125 261 A HA -0.143 4.177 4.320 0.000 0.000 0.219 261 A C 2.118 179.577 177.584 -0.209 0.000 1.156 261 A CA 0.886 52.822 52.037 -0.169 0.000 0.671 261 A CB -0.468 18.413 19.000 -0.198 0.000 0.794 261 A HN 0.386 nan 8.150 nan 0.000 0.459 262 R N -0.325 120.049 120.500 -0.210 0.000 2.316 262 R HA 0.073 4.413 4.340 0.000 0.000 0.202 262 R C 0.764 176.970 176.300 -0.158 0.000 1.029 262 R CA 0.582 56.550 56.100 -0.219 0.000 1.018 262 R CB -0.404 29.787 30.300 -0.182 0.000 0.888 262 R HN 0.573 nan 8.270 nan 0.000 0.471 263 L N 0.318 121.495 121.223 -0.076 0.000 2.728 263 L HA 0.234 4.574 4.340 0.000 0.000 0.238 263 L C -0.014 176.919 176.870 0.106 0.000 1.143 263 L CA -0.118 54.774 54.840 0.085 0.000 0.937 263 L CB 0.706 42.863 42.059 0.163 0.000 1.225 263 L HN -0.242 nan 8.230 nan 0.000 0.507 264 V N 2.362 122.246 119.914 -0.050 0.000 2.384 264 V HA 0.346 4.466 4.120 0.000 0.000 0.287 264 V C -2.006 173.947 176.094 -0.235 0.000 1.020 264 V CA -1.588 60.659 62.300 -0.089 0.000 0.850 264 V CB 1.607 33.381 31.823 -0.083 0.000 0.987 264 V HN -0.014 nan 8.190 nan 0.000 0.436 265 P HA 0.163 nan 4.420 nan 0.000 0.274 265 P C 0.020 177.150 177.300 -0.283 0.000 1.231 265 P CA -0.067 62.752 63.100 -0.469 0.000 0.790 265 P CB 0.917 32.173 31.700 -0.739 0.000 0.951 266 S N 0.982 116.555 115.700 -0.211 0.000 2.589 266 S HA 0.222 4.692 4.470 0.000 0.000 0.265 266 S C 1.614 176.178 174.600 -0.060 0.000 1.342 266 S CA 0.061 58.188 58.200 -0.121 0.000 1.005 266 S CB 0.105 63.247 63.200 -0.098 0.000 0.909 266 S HN 0.558 nan 8.310 nan 0.000 0.555 267 A N 2.055 124.844 122.820 -0.051 0.000 1.902 267 A HA 0.111 4.431 4.320 0.000 0.000 0.217 267 A C 2.214 179.797 177.584 -0.002 0.000 1.181 267 A CA 1.721 53.744 52.037 -0.025 0.000 0.623 267 A CB -1.809 17.176 19.000 -0.026 0.000 0.818 267 A HN 1.152 nan 8.150 nan 0.000 0.443 268 G N -1.547 107.253 108.800 0.000 0.000 2.402 268 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 268 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 268 G C 1.467 176.388 174.900 0.035 0.000 1.162 268 G CA 1.071 46.177 45.100 0.011 0.000 0.777 268 G HN 0.490 nan 8.290 nan 0.000 0.539 269 F N 1.224 121.120 119.950 -0.089 0.000 2.186 269 F HA -0.009 4.518 4.527 0.000 0.000 0.299 269 F C 2.905 178.683 175.800 -0.036 0.000 1.090 269 F CA 1.575 59.522 58.000 -0.089 0.000 1.307 269 F CB -0.029 38.862 39.000 -0.181 0.000 1.019 269 F HN 0.161 nan 8.300 nan 0.000 0.489 270 Q N -0.152 119.695 119.800 0.077 0.000 2.364 270 Q HA -0.146 4.194 4.340 0.000 0.000 0.209 270 Q C 2.235 178.284 176.000 0.081 0.000 0.977 270 Q CA 0.867 56.725 55.803 0.091 0.000 0.885 270 Q CB -0.343 28.424 28.738 0.049 0.000 0.941 270 Q HN 0.531 nan 8.270 nan 0.000 0.464 271 A N 0.405 123.232 122.820 0.010 0.000 2.121 271 A HA 0.208 4.528 4.320 0.000 0.000 0.218 271 A C 0.915 178.501 177.584 0.003 0.000 1.154 271 A CA 1.001 53.045 52.037 0.011 0.000 0.679 271 A CB 0.055 19.051 19.000 -0.006 0.000 0.795 271 A HN 0.290 nan 8.150 nan 0.000 0.458 272 A N -1.317 121.485 122.820 -0.030 0.000 2.469 272 A HA 0.649 4.969 4.320 0.000 0.000 0.299 272 A C 0.137 177.752 177.584 0.051 0.000 1.098 272 A CA -0.360 51.665 52.037 -0.019 0.000 0.737 272 A CB 0.654 19.615 19.000 -0.066 0.000 1.312 272 A HN 0.156 nan 8.150 nan 0.000 0.414 273 S N 0.022 115.751 115.700 0.048 0.000 2.566 273 S HA 0.504 4.974 4.470 0.000 0.000 0.280 273 S C -0.489 174.201 174.600 0.150 0.000 1.343 273 S CA 0.565 58.797 58.200 0.054 0.000 1.036 273 S CB -0.291 62.896 63.200 -0.022 0.000 0.866 273 S HN 0.916 nan 8.310 nan 0.000 0.526 274 F N -0.292 119.742 119.950 0.141 0.000 2.588 274 F HA 0.690 5.217 4.527 0.000 0.000 0.310 274 F C -3.081 172.813 175.800 0.158 0.000 1.082 274 F CA -3.234 54.844 58.000 0.130 0.000 0.929 274 F CB 0.605 39.648 39.000 0.072 0.000 1.254 274 F HN 0.235 nan 8.300 nan 0.000 0.455 275 P HA 0.247 nan 4.420 nan 0.000 0.271 275 P C -0.981 176.257 177.300 -0.103 0.000 1.216 275 P CA -0.148 62.781 63.100 -0.285 0.000 0.776 275 P CB 1.848 33.464 31.700 -0.140 0.000 0.881 276 V N 3.400 123.160 119.914 -0.257 0.000 2.623 276 V HA 0.230 4.351 4.120 0.000 0.000 0.304 276 V C -0.352 175.669 176.094 -0.122 0.000 1.054 276 V CA -0.605 61.636 62.300 -0.098 0.000 0.882 276 V CB 2.097 33.866 31.823 -0.091 0.000 1.002 276 V HN 0.454 nan 8.190 nan 0.000 0.424 277 D N 3.528 123.887 120.400 -0.069 0.000 2.225 277 D HA 0.519 5.160 4.640 0.000 0.000 0.248 277 D C -0.112 176.141 176.300 -0.078 0.000 1.096 277 D CA 0.071 54.032 54.000 -0.065 0.000 0.863 277 D CB 2.309 43.081 40.800 -0.046 0.000 1.156 277 D HN 0.503 nan 8.370 nan 0.000 0.450 278 V N -0.584 119.280 119.914 -0.083 0.000 2.864 278 V HA 0.887 5.007 4.120 0.000 0.000 0.314 278 V C -0.322 175.724 176.094 -0.080 0.000 1.073 278 V CA -0.754 61.468 62.300 -0.131 0.000 0.956 278 V CB 1.913 33.511 31.823 -0.376 0.000 1.023 278 V HN 0.601 nan 8.190 nan 0.000 0.435 279 S N 3.165 118.831 115.700 -0.057 0.000 2.564 279 S HA 0.993 5.463 4.470 0.000 0.000 0.274 279 S C -0.987 173.631 174.600 0.030 0.000 1.124 279 S CA -0.562 57.553 58.200 -0.141 0.000 0.869 279 S CB 1.964 65.078 63.200 -0.144 0.000 1.105 279 S HN 2.129 nan 8.310 nan 0.000 0.472 280 F N -1.993 117.986 119.950 0.047 0.000 2.817 280 F HA 0.747 5.274 4.527 0.000 0.000 0.317 280 F C -0.964 174.907 175.800 0.118 0.000 1.168 280 F CA -1.001 57.047 58.000 0.080 0.000 0.911 280 F CB 0.880 39.953 39.000 0.122 0.000 1.337 280 F HN 0.506 nan 8.300 nan 0.000 0.464 281 T N 1.739 116.523 114.554 0.383 0.000 2.829 281 T HA 0.602 4.952 4.350 0.000 0.000 0.282 281 T C -0.957 174.007 174.700 0.441 0.000 0.990 281 T CA -0.614 61.662 62.100 0.293 0.000 1.028 281 T CB 1.260 70.224 68.868 0.159 0.000 0.951 281 T HN 0.770 nan 8.240 nan 0.000 0.460 282 R N 2.239 123.006 120.500 0.445 0.000 2.574 282 R HA 0.231 4.571 4.340 0.000 0.000 0.288 282 R C -1.038 175.415 176.300 0.254 0.000 1.004 282 R CA -0.502 55.817 56.100 0.364 0.000 0.895 282 R CB 0.857 31.398 30.300 0.402 0.000 1.191 282 R HN 0.689 nan 8.270 nan 0.000 0.444 283 D N 3.415 123.912 120.400 0.161 0.000 2.755 283 D HA -0.186 4.454 4.640 0.000 0.000 0.227 283 D C -0.304 176.056 176.300 0.100 0.000 1.211 283 D CA 1.718 55.787 54.000 0.114 0.000 0.663 283 D CB -0.783 40.083 40.800 0.110 0.000 0.983 283 D HN 0.816 nan 8.370 nan 0.000 0.407 284 S N -3.472 112.282 115.700 0.090 0.000 3.146 284 S HA -0.259 4.211 4.470 0.000 0.000 0.285 284 S C 0.561 175.184 174.600 0.039 0.000 1.293 284 S CA 1.238 59.473 58.200 0.059 0.000 1.137 284 S CB -1.074 62.149 63.200 0.038 0.000 1.357 284 S HN 1.010 nan 8.310 nan 0.000 0.678 285 A N 0.941 123.796 122.820 0.058 0.000 2.330 285 A HA 0.685 5.005 4.320 0.000 0.000 0.327 285 A C 0.363 177.890 177.584 -0.094 0.000 1.155 285 A CA -0.308 51.704 52.037 -0.042 0.000 0.803 285 A CB 0.816 19.771 19.000 -0.074 0.000 1.208 285 A HN 0.222 nan 8.150 nan 0.000 0.477 286 T N 3.032 117.461 114.554 -0.209 0.000 2.918 286 T HA 0.367 4.718 4.350 0.000 0.000 0.302 286 T C -0.260 174.074 174.700 -0.611 0.000 1.045 286 T CA 0.481 62.417 62.100 -0.273 0.000 1.114 286 T CB -0.059 68.677 68.868 -0.222 0.000 0.965 286 T HN 0.595 nan 8.240 nan 0.000 0.540 287 H N -0.045 118.724 119.070 -0.502 0.000 2.851 287 H HA 0.654 5.211 4.556 0.000 0.000 0.372 287 H C -0.637 174.153 175.328 -0.897 0.000 1.158 287 H CA -0.776 54.827 56.048 -0.741 0.000 1.159 287 H CB 2.105 31.349 29.762 -0.863 0.000 1.757 287 H HN 0.759 nan 8.280 nan 0.000 0.546 288 A N 2.585 124.904 122.820 -0.835 0.000 2.520 288 A HA 0.660 4.980 4.320 0.000 0.000 0.298 288 A C -2.059 175.032 177.584 -0.823 0.000 1.051 288 A CA -0.566 51.091 52.037 -0.634 0.000 0.690 288 A CB 1.568 20.349 19.000 -0.364 0.000 1.281 288 A HN 0.527 nan 8.150 nan 0.000 0.402 289 Y N -0.163 120.116 120.300 -0.036 0.000 2.534 289 Y HA 0.570 5.121 4.550 0.000 0.000 0.345 289 Y C -0.050 175.845 175.900 -0.007 0.000 1.031 289 Y CA -0.712 57.404 58.100 0.026 0.000 1.022 289 Y CB 2.324 40.859 38.460 0.125 0.000 1.292 289 Y HN 0.720 nan 8.280 nan 0.000 0.459 290 Q N 2.158 122.055 119.800 0.161 0.000 2.322 290 Q HA 0.766 5.107 4.340 0.000 0.000 0.256 290 Q C -1.208 174.810 176.000 0.030 0.000 0.960 290 Q CA -0.151 55.669 55.803 0.030 0.000 0.934 290 Q CB 0.895 29.652 28.738 0.033 0.000 1.200 290 Q HN 0.772 nan 8.270 nan 0.000 0.435 291 A N 3.861 126.613 122.820 -0.113 0.000 2.470 291 A HA 0.868 5.188 4.320 0.000 0.000 0.271 291 A C -1.638 175.679 177.584 -0.444 0.000 1.269 291 A CA -0.592 51.424 52.037 -0.034 0.000 0.828 291 A CB 1.007 20.090 19.000 0.139 0.000 1.374 291 A HN 0.692 nan 8.150 nan 0.000 0.454 292 Y N -1.746 118.544 120.300 -0.015 0.000 2.524 292 Y HA 0.602 5.152 4.550 0.000 0.000 0.347 292 Y C 0.643 176.384 175.900 -0.265 0.000 1.005 292 Y CA -0.150 57.858 58.100 -0.154 0.000 1.025 292 Y CB 2.537 40.924 38.460 -0.121 0.000 1.275 292 Y HN 0.979 nan 8.280 nan 0.000 0.460 293 G N 0.313 108.774 108.800 -0.565 0.000 2.537 293 G HA2 0.664 4.624 3.960 0.000 0.000 0.308 293 G HA3 0.664 4.624 3.960 0.000 0.000 0.308 293 G C -1.930 172.507 174.900 -0.772 0.000 1.237 293 G CA -1.009 43.658 45.100 -0.722 0.000 0.968 293 G HN 0.615 nan 8.290 nan 0.000 0.481 294 V N -0.106 119.681 119.914 -0.211 0.000 2.969 294 V HA 0.552 4.673 4.120 0.000 0.000 0.304 294 V C -1.770 174.491 176.094 0.278 0.000 1.192 294 V CA -1.023 61.353 62.300 0.127 0.000 0.962 294 V CB 1.747 33.620 31.823 0.084 0.000 1.045 294 V HN 0.685 nan 8.190 nan 0.000 0.428 295 Y N 4.049 124.630 120.300 0.468 0.000 2.359 295 Y HA 0.295 4.845 4.550 0.000 0.000 0.334 295 Y C 1.652 177.705 175.900 0.255 0.000 1.058 295 Y CA 0.867 59.214 58.100 0.412 0.000 1.244 295 Y CB 1.996 40.675 38.460 0.366 0.000 1.187 295 Y HN 0.809 nan 8.280 nan 0.000 0.510 296 S N 0.021 115.915 115.700 0.323 0.000 2.501 296 S HA 0.138 4.608 4.470 0.000 0.000 0.220 296 S C 0.440 175.172 174.600 0.220 0.000 0.997 296 S CA 0.374 58.705 58.200 0.218 0.000 0.919 296 S CB -0.085 63.204 63.200 0.148 0.000 0.778 296 S HN 0.568 nan 8.310 nan 0.000 0.523 297 S N 0.445 116.321 115.700 0.294 0.000 2.643 297 S HA 0.486 4.956 4.470 0.000 0.000 0.270 297 S C 0.693 175.476 174.600 0.305 0.000 1.166 297 S CA -0.058 58.284 58.200 0.236 0.000 0.815 297 S CB 0.825 64.128 63.200 0.172 0.000 1.139 297 S HN 0.369 nan 8.310 nan 0.000 0.472 298 S N 0.504 116.315 115.700 0.184 0.000 2.442 298 S HA -0.069 4.401 4.470 0.000 0.000 0.236 298 S C 1.312 176.051 174.600 0.233 0.000 1.007 298 S CA 0.779 59.054 58.200 0.125 0.000 0.965 298 S CB -0.581 62.645 63.200 0.043 0.000 0.773 298 S HN 0.717 nan 8.310 nan 0.000 0.504 299 R N 0.029 120.696 120.500 0.279 0.000 2.312 299 R HA 0.378 4.719 4.340 0.000 0.000 0.205 299 R C -0.778 175.787 176.300 0.440 0.000 0.904 299 R CA 0.072 56.362 56.100 0.316 0.000 1.052 299 R CB 0.748 31.163 30.300 0.192 0.000 1.014 299 R HN 0.276 nan 8.270 nan 0.000 0.503 300 V N 1.849 122.058 119.914 0.492 0.000 2.623 300 V HA 0.363 4.483 4.120 0.000 0.000 0.304 300 V C -0.892 175.402 176.094 0.333 0.000 1.054 300 V CA -1.051 61.462 62.300 0.355 0.000 0.882 300 V CB 1.481 33.430 31.823 0.210 0.000 1.002 300 V HN 0.104 nan 8.190 nan 0.000 0.424 301 F N 1.505 121.444 119.950 -0.019 0.000 2.579 301 F HA 0.948 5.476 4.527 0.000 0.000 0.324 301 F C -0.230 175.560 175.800 -0.017 0.000 1.058 301 F CA -0.739 57.112 58.000 -0.248 0.000 0.944 301 F CB 2.034 40.563 39.000 -0.785 0.000 1.245 301 F HN 0.306 nan 8.300 nan 0.000 0.477 302 T N 4.018 118.640 114.554 0.113 0.000 2.824 302 T HA 0.576 4.926 4.350 0.000 0.000 0.282 302 T C -0.330 174.460 174.700 0.149 0.000 0.993 302 T CA -0.581 61.555 62.100 0.059 0.000 0.967 302 T CB 1.334 70.212 68.868 0.016 0.000 0.960 302 T HN 0.770 nan 8.240 nan 0.000 0.441 303 I N 0.261 120.951 120.570 0.201 0.000 2.428 303 I HA 0.725 4.895 4.170 0.000 0.000 0.296 303 I C -0.473 175.767 176.117 0.205 0.000 0.985 303 I CA -0.456 60.974 61.300 0.218 0.000 1.260 303 I CB 1.476 39.655 38.000 0.298 0.000 1.389 303 I HN 0.357 nan 8.210 nan 0.000 0.484 304 T N 7.107 121.766 114.554 0.175 0.000 2.786 304 T HA 0.693 5.043 4.350 0.000 0.000 0.283 304 T C -0.752 174.074 174.700 0.210 0.000 0.992 304 T CA -0.290 61.862 62.100 0.086 0.000 0.954 304 T CB 0.806 69.691 68.868 0.028 0.000 0.934 304 T HN 0.565 nan 8.240 nan 0.000 0.440 305 F N 1.420 121.359 119.950 -0.018 0.000 2.654 305 F HA 0.752 5.279 4.527 0.000 0.000 0.308 305 F C -3.376 172.355 175.800 -0.115 0.000 1.108 305 F CA -3.283 54.703 58.000 -0.022 0.000 0.957 305 F CB 0.380 39.430 39.000 0.084 0.000 1.309 305 F HN 0.198 nan 8.300 nan 0.000 0.446 306 P HA 0.172 nan 4.420 nan 0.000 0.271 306 P C 0.573 177.820 177.300 -0.089 0.000 1.216 306 P CA -0.020 62.880 63.100 -0.334 0.000 0.776 306 P CB 1.013 32.196 31.700 -0.862 0.000 0.881 307 T N -1.343 113.134 114.554 -0.128 0.000 3.107 307 T HA 0.254 4.604 4.350 0.000 0.000 0.249 307 T C 1.320 176.070 174.700 0.083 0.000 1.096 307 T CA 0.444 62.484 62.100 -0.100 0.000 1.012 307 T CB -0.767 67.962 68.868 -0.233 0.000 0.977 307 T HN 0.637 nan 8.240 nan 0.000 0.527 308 G N -0.152 108.691 108.800 0.071 0.000 2.157 308 G HA2 0.205 4.165 3.960 0.000 0.000 0.248 308 G HA3 0.205 4.165 3.960 0.000 0.000 0.248 308 G C 0.458 175.326 174.900 -0.053 0.000 0.979 308 G CA -0.296 44.738 45.100 -0.110 0.000 0.650 308 G HN 1.464 nan 8.290 nan 0.000 0.529 309 G N -1.440 107.347 108.800 -0.023 0.000 2.348 309 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 309 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 309 G C -1.975 172.911 174.900 -0.024 0.000 1.258 309 G CA 0.137 45.237 45.100 0.001 0.000 0.868 309 G HN 0.294 nan 8.290 nan 0.000 0.488 310 D N -0.481 119.910 120.400 -0.016 0.000 2.423 310 D HA 0.625 5.265 4.640 0.000 0.000 0.235 310 D C 0.726 177.009 176.300 -0.028 0.000 1.011 310 D CA 0.790 54.773 54.000 -0.028 0.000 0.963 310 D CB 2.102 42.890 40.800 -0.020 0.000 1.349 310 D HN 1.453 nan 8.370 nan 0.000 0.508 311 G N 0.252 109.030 108.800 -0.036 0.000 2.593 311 G HA2 -0.212 3.748 3.960 0.000 0.000 0.237 311 G HA3 -0.212 3.748 3.960 0.000 0.000 0.237 311 G C -0.369 174.506 174.900 -0.042 0.000 1.312 311 G CA -0.466 44.614 45.100 -0.034 0.000 0.896 311 G HN 0.481 nan 8.290 nan 0.000 0.574 312 T N 1.321 115.855 114.554 -0.035 0.000 2.780 312 T HA 0.718 5.069 4.350 0.000 0.000 0.294 312 T C 0.614 175.295 174.700 -0.031 0.000 0.949 312 T CA 1.091 63.168 62.100 -0.039 0.000 1.074 312 T CB 1.036 69.885 68.868 -0.033 0.000 0.910 312 T HN 1.914 nan 8.240 nan 0.000 0.501 313 A N 3.929 126.725 122.820 -0.040 0.000 2.588 313 A HA 0.778 5.098 4.320 0.000 0.000 0.290 313 A C -1.307 176.256 177.584 -0.036 0.000 1.136 313 A CA -1.028 50.993 52.037 -0.027 0.000 0.681 313 A CB 1.391 20.380 19.000 -0.018 0.000 1.282 313 A HN 0.655 nan 8.150 nan 0.000 0.421 314 N N 0.870 119.561 118.700 -0.015 0.000 2.354 314 N HA 0.567 5.307 4.740 0.000 0.000 0.287 314 N C -1.056 174.457 175.510 0.005 0.000 1.016 314 N CA -0.157 52.884 53.050 -0.014 0.000 0.871 314 N CB 1.910 40.399 38.487 0.003 0.000 1.299 314 N HN 0.756 nan 8.380 nan 0.000 0.482 315 I N -1.121 119.432 120.570 -0.028 0.000 2.493 315 I HA 0.630 4.800 4.170 0.000 0.000 0.298 315 I C -0.349 175.802 176.117 0.055 0.000 0.998 315 I CA -0.791 60.514 61.300 0.008 0.000 1.137 315 I CB 1.944 39.795 38.000 -0.248 0.000 1.310 315 I HN 0.127 nan 8.210 nan 0.000 0.445 316 R N 2.473 123.060 120.500 0.144 0.000 2.888 316 R HA 0.505 4.845 4.340 0.000 0.000 0.266 316 R C -0.140 176.253 176.300 0.156 0.000 1.020 316 R CA -0.955 55.216 56.100 0.118 0.000 0.963 316 R CB 1.961 32.321 30.300 0.100 0.000 1.197 316 R HN 0.888 nan 8.270 nan 0.000 0.481 317 S N 0.484 116.249 115.700 0.108 0.000 3.682 317 S HA -0.162 4.308 4.470 0.000 0.000 0.354 317 S C -0.059 174.617 174.600 0.125 0.000 1.034 317 S CA 0.295 58.554 58.200 0.098 0.000 1.084 317 S CB -1.337 61.913 63.200 0.084 0.000 0.903 317 S HN 0.471 nan 8.310 nan 0.000 0.470 318 L N 2.318 123.620 121.223 0.133 0.000 2.513 318 L HA 0.378 4.718 4.340 0.000 0.000 0.272 318 L C 0.486 177.402 176.870 0.076 0.000 1.187 318 L CA 1.290 56.215 54.840 0.140 0.000 0.895 318 L CB 0.495 42.616 42.059 0.103 0.000 1.147 318 L HN 0.263 nan 8.230 nan 0.000 0.483 319 T N 4.577 119.162 114.554 0.051 0.000 2.856 319 T HA 0.690 5.040 4.350 0.000 0.000 0.283 319 T C -0.895 173.788 174.700 -0.029 0.000 1.008 319 T CA -0.461 61.646 62.100 0.011 0.000 0.997 319 T CB 1.635 70.503 68.868 -0.000 0.000 0.992 319 T HN 0.376 nan 8.240 nan 0.000 0.454 320 V N 3.097 122.992 119.914 -0.031 0.000 2.577 320 V HA 0.635 4.755 4.120 0.000 0.000 0.303 320 V C -0.318 175.759 176.094 -0.028 0.000 1.042 320 V CA -0.923 61.339 62.300 -0.063 0.000 0.872 320 V CB 1.972 33.736 31.823 -0.097 0.000 0.998 320 V HN 0.757 nan 8.190 nan 0.000 0.423 321 R N 2.381 122.873 120.500 -0.014 0.000 2.532 321 R HA 0.783 5.123 4.340 0.000 0.000 0.297 321 R C -0.782 175.551 176.300 0.055 0.000 0.984 321 R CA 0.011 56.129 56.100 0.030 0.000 0.884 321 R CB 2.046 32.356 30.300 0.017 0.000 1.182 321 R HN 0.855 nan 8.270 nan 0.000 0.442 322 T N 1.370 115.994 114.554 0.116 0.000 2.711 322 T HA 0.774 5.124 4.350 0.000 0.000 0.302 322 T C -1.424 173.345 174.700 0.115 0.000 1.373 322 T CA -0.224 61.965 62.100 0.148 0.000 1.000 322 T CB 1.602 70.604 68.868 0.223 0.000 1.483 322 T HN 0.755 nan 8.240 nan 0.000 0.499 323 G N 0.407 109.237 108.800 0.051 0.000 2.677 323 G HA2 0.723 4.683 3.960 0.000 0.000 0.291 323 G HA3 0.723 4.683 3.960 0.000 0.000 0.291 323 G C -1.539 173.144 174.900 -0.361 0.000 1.435 323 G CA -0.485 44.526 45.100 -0.149 0.000 0.826 323 G HN 1.108 nan 8.290 nan 0.000 0.491 324 I N -2.235 117.947 120.570 -0.647 0.000 2.969 324 I HA 0.693 4.863 4.170 0.000 0.000 0.307 324 I C -1.723 173.743 176.117 -1.085 0.000 1.149 324 I CA -1.193 59.330 61.300 -1.295 0.000 1.008 324 I CB 2.863 40.212 38.000 -1.086 0.000 1.232 324 I HN 0.164 nan 8.210 nan 0.000 0.435 325 D N 3.086 122.618 120.400 -1.447 0.000 2.193 325 D HA 0.450 5.090 4.640 0.000 0.000 0.244 325 D C -0.013 175.946 176.300 -0.568 0.000 1.064 325 D CA 0.053 53.649 54.000 -0.673 0.000 0.845 325 D CB 2.255 42.859 40.800 -0.328 0.000 1.148 325 D HN 0.817 nan 8.370 nan 0.000 0.464 326 T N 0.000 114.308 114.554 -0.410 0.000 3.816 326 T HA 0.000 4.350 4.350 0.000 0.000 0.228 326 T CA 0.000 61.895 62.100 -0.341 0.000 1.349 326 T CB 0.000 68.662 68.868 -0.342 0.000 0.612 326 T HN 0.000 nan 8.240 nan 0.000 0.658