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 1fcx_1_A DATA FIRST_RESID 183 DATA SEQUENCE SPQLEELITK VSKAHQETFP SLCQLGKYTT NSSADHRVQL DLGLWDKFSE DATA SEQUENCE LATKCIIKIV EFAKRLPGFT GLSIADQITL LKAACLDILM LRICTRYTPE DATA SEQUENCE QDTMTFSDGL TLNRTQMHNA GFGPLTDLVF AFAGQLLPLE MDDTETGLLS DATA SEQUENCE AICLICGDRM DLEEPEKVDK LQEPLLEALR LYARRRRPSQ PYMFPRMLMK DATA SEQUENCE ITDLRGISTK GAERAITLKM EIPGPMPPLI REMLE 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 183 S HA 0.000 nan 4.470 nan 0.000 0.327 183 S C 0.000 174.604 174.600 0.007 0.000 1.055 183 S CA 0.000 58.202 58.200 0.003 0.000 1.107 183 S CB 0.000 63.201 63.200 0.002 0.000 0.593 184 P HA -0.041 nan 4.420 nan 0.000 0.215 184 P C 1.394 178.700 177.300 0.010 0.000 1.153 184 P CA 1.535 64.641 63.100 0.009 0.000 0.853 184 P CB -0.099 31.606 31.700 0.007 0.000 0.788 185 Q N -1.325 118.480 119.800 0.008 0.000 2.119 185 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 185 Q C 2.022 178.028 176.000 0.009 0.000 0.972 185 Q CA 0.894 56.701 55.803 0.008 0.000 0.847 185 Q CB -0.678 28.064 28.738 0.005 0.000 0.903 185 Q HN 0.143 nan 8.270 nan 0.000 0.433 186 L N 0.938 122.167 121.223 0.010 0.000 2.093 186 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 186 L C 1.945 178.827 176.870 0.020 0.000 1.085 186 L CA 1.673 56.520 54.840 0.012 0.000 0.755 186 L CB -0.242 41.823 42.059 0.009 0.000 0.904 186 L HN 0.119 nan 8.230 nan 0.000 0.435 187 E N -0.287 119.928 120.200 0.024 0.000 2.106 187 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 187 E C 2.026 178.643 176.600 0.029 0.000 0.984 187 E CA 0.926 57.347 56.400 0.035 0.000 0.806 187 E CB -0.143 29.577 29.700 0.034 0.000 0.750 187 E HN 0.559 nan 8.360 nan 0.000 0.458 188 E N 0.637 120.849 120.200 0.020 0.000 2.150 188 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 188 E C 2.219 178.826 176.600 0.011 0.000 0.985 188 E CA 0.330 56.739 56.400 0.016 0.000 0.814 188 E CB -0.182 29.525 29.700 0.012 0.000 0.752 188 E HN 0.137 nan 8.360 nan 0.000 0.466 189 L N 1.056 122.284 121.223 0.008 0.000 2.056 189 L HA -0.111 4.228 4.340 -0.000 0.000 0.207 189 L C 2.158 179.026 176.870 -0.003 0.000 1.078 189 L CA 1.296 56.137 54.840 0.001 0.000 0.749 189 L CB -0.363 41.697 42.059 0.001 0.000 0.901 189 L HN 0.014 nan 8.230 nan 0.000 0.433 190 I N -0.854 119.717 120.570 0.002 0.000 2.163 190 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 190 I C 2.253 178.357 176.117 -0.021 0.000 1.085 190 I CA 1.848 63.136 61.300 -0.021 0.000 1.347 190 I CB -0.757 37.248 38.000 0.010 0.000 1.044 190 I HN 0.286 nan 8.210 nan 0.000 0.408 191 T N 0.613 115.171 114.554 0.008 0.000 2.684 191 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 191 T C 1.909 176.621 174.700 0.019 0.000 1.036 191 T CA 1.396 63.507 62.100 0.018 0.000 1.148 191 T CB -0.161 68.723 68.868 0.027 0.000 0.863 191 T HN 0.306 nan 8.240 nan 0.000 0.436 192 K N 0.406 120.814 120.400 0.012 0.000 2.057 192 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 192 K C 2.330 178.942 176.600 0.020 0.000 1.049 192 K CA 0.945 57.238 56.287 0.011 0.000 0.931 192 K CB -0.341 32.156 32.500 -0.005 0.000 0.714 192 K HN 0.151 nan 8.250 nan 0.000 0.440 193 V N 0.649 120.571 119.914 0.013 0.000 2.358 193 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 193 V C 2.364 178.541 176.094 0.139 0.000 1.047 193 V CA 1.802 64.133 62.300 0.052 0.000 1.035 193 V CB -0.274 31.563 31.823 0.022 0.000 0.658 193 V HN 0.339 nan 8.190 nan 0.000 0.452 194 S N -0.411 115.326 115.700 0.060 0.000 2.359 194 S HA -0.294 4.176 4.470 -0.000 0.000 0.224 194 S C 2.165 176.844 174.600 0.131 0.000 1.035 194 S CA 2.271 60.511 58.200 0.067 0.000 1.018 194 S CB -0.280 62.915 63.200 -0.008 0.000 0.876 194 S HN 0.613 nan 8.310 nan 0.000 0.448 195 K N 0.417 120.876 120.400 0.098 0.000 2.057 195 K HA -0.013 4.306 4.320 -0.000 0.000 0.206 195 K C 2.171 178.847 176.600 0.128 0.000 1.050 195 K CA 1.171 57.512 56.287 0.091 0.000 0.935 195 K CB -0.495 32.040 32.500 0.059 0.000 0.715 195 K HN 0.377 nan 8.250 nan 0.000 0.439 196 A N 0.530 123.452 122.820 0.169 0.000 1.933 196 A HA -0.220 4.099 4.320 -0.000 0.000 0.218 196 A C 1.950 179.773 177.584 0.397 0.000 1.175 196 A CA 1.933 54.117 52.037 0.246 0.000 0.628 196 A CB -0.877 18.229 19.000 0.177 0.000 0.814 196 A HN 0.624 nan 8.150 nan 0.000 0.444 197 H N -0.385 118.874 119.070 0.315 0.000 2.326 197 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 197 H C 2.138 177.507 175.328 0.069 0.000 1.081 197 H CA 2.219 58.301 56.048 0.057 0.000 1.334 197 H CB -0.213 29.537 29.762 -0.021 0.000 1.385 197 H HN 0.559 nan 8.280 nan 0.000 0.504 198 Q N -0.003 119.826 119.800 0.049 0.000 2.124 198 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 198 Q C 1.950 177.923 176.000 -0.044 0.000 0.977 198 Q CA 1.667 57.451 55.803 -0.031 0.000 0.850 198 Q CB 0.077 28.843 28.738 0.046 0.000 0.901 198 Q HN 0.665 nan 8.270 nan 0.000 0.429 199 E N -0.411 119.796 120.200 0.012 0.000 2.482 199 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 199 E C 1.134 177.741 176.600 0.011 0.000 1.047 199 E CA 1.227 57.635 56.400 0.013 0.000 0.869 199 E CB 0.300 30.022 29.700 0.037 0.000 0.836 199 E HN 0.388 nan 8.360 nan 0.000 0.520 200 T N -2.516 112.040 114.554 0.002 0.000 3.084 200 T HA 0.194 4.544 4.350 -0.000 0.000 0.270 200 T C -0.041 174.678 174.700 0.032 0.000 1.008 200 T CA -0.500 61.610 62.100 0.017 0.000 0.900 200 T CB -0.002 68.900 68.868 0.056 0.000 1.084 200 T HN 0.057 nan 8.240 nan 0.000 0.538 201 F N 2.137 121.916 119.950 -0.285 0.000 3.361 201 F HA 0.414 4.941 4.527 -0.000 0.000 0.390 201 F C -2.982 172.659 175.800 -0.264 0.000 1.251 201 F CA -2.049 55.752 58.000 -0.332 0.000 1.260 201 F CB 1.423 40.075 39.000 -0.580 0.000 1.847 201 F HN -0.098 nan 8.300 nan 0.000 0.673 202 P HA 0.056 nan 4.420 nan 0.000 0.267 202 P C -0.537 176.477 177.300 -0.477 0.000 1.200 202 P CA 0.173 63.053 63.100 -0.367 0.000 0.772 202 P CB 0.825 32.360 31.700 -0.275 0.000 0.855 203 S N 2.199 117.751 115.700 -0.247 0.000 2.592 203 S HA 0.106 4.576 4.470 -0.000 0.000 0.271 203 S C 1.131 175.628 174.600 -0.173 0.000 1.326 203 S CA -0.584 57.510 58.200 -0.176 0.000 1.024 203 S CB 0.254 63.415 63.200 -0.065 0.000 0.921 203 S HN 0.325 nan 8.310 nan 0.000 0.527 204 L N 2.615 123.757 121.223 -0.136 0.000 2.043 204 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 204 L C 2.682 179.505 176.870 -0.079 0.000 1.075 204 L CA 2.322 57.096 54.840 -0.109 0.000 0.752 204 L CB -1.224 40.789 42.059 -0.076 0.000 0.891 204 L HN 1.055 nan 8.230 nan 0.000 0.432 205 C N -1.412 117.853 119.300 -0.059 0.000 2.422 205 C HA -0.114 4.345 4.460 -0.000 0.000 0.286 205 C C 2.307 177.272 174.990 -0.042 0.000 1.412 205 C CA 0.701 59.694 59.018 -0.042 0.000 1.786 205 C CB -1.362 26.362 27.740 -0.027 0.000 1.835 205 C HN 0.665 nan 8.230 nan 0.000 0.533 206 Q N 0.121 119.885 119.800 -0.059 0.000 2.408 206 Q HA 0.356 4.696 4.340 -0.000 0.000 0.205 206 Q C 0.264 176.235 176.000 -0.049 0.000 0.919 206 Q CA 0.209 55.980 55.803 -0.053 0.000 0.932 206 Q CB 0.178 28.875 28.738 -0.070 0.000 1.058 206 Q HN 0.688 nan 8.270 nan 0.000 0.517 207 L N 0.182 121.371 121.223 -0.057 0.000 2.325 207 L HA 0.399 4.739 4.340 -0.000 0.000 0.279 207 L C 0.521 177.389 176.870 -0.004 0.000 1.054 207 L CA -0.856 53.962 54.840 -0.037 0.000 0.804 207 L CB 1.210 43.235 42.059 -0.058 0.000 1.200 207 L HN -0.023 nan 8.230 nan 0.000 0.436 208 G N 2.611 111.426 108.800 0.025 0.000 2.444 208 G HA2 0.220 4.180 3.960 -0.000 0.000 0.303 208 G HA3 0.220 4.180 3.960 -0.000 0.000 0.303 208 G C -0.185 174.778 174.900 0.105 0.000 1.032 208 G CA -0.504 44.627 45.100 0.052 0.000 1.137 208 G HN 0.523 nan 8.290 nan 0.000 0.430 209 K N 1.446 121.891 120.400 0.074 0.000 2.326 209 K HA 0.303 4.623 4.320 -0.000 0.000 0.275 209 K C -0.514 176.184 176.600 0.164 0.000 1.018 209 K CA 0.078 56.408 56.287 0.070 0.000 0.962 209 K CB 0.875 33.386 32.500 0.018 0.000 0.953 209 K HN 0.719 nan 8.250 nan 0.000 0.475 210 Y N -1.891 118.432 120.300 0.037 0.000 2.644 210 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 210 Y C -0.479 175.454 175.900 0.054 0.000 1.119 210 Y CA -1.156 56.966 58.100 0.037 0.000 1.060 210 Y CB 1.315 39.791 38.460 0.027 0.000 1.294 210 Y HN 0.639 nan 8.280 nan 0.000 0.472 211 T N -1.351 113.268 114.554 0.108 0.000 2.888 211 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 211 T C -0.815 173.959 174.700 0.123 0.000 1.063 211 T CA -0.598 61.519 62.100 0.028 0.000 1.010 211 T CB 1.636 70.535 68.868 0.053 0.000 1.214 211 T HN 1.010 nan 8.240 nan 0.000 0.533 212 T N 0.106 114.705 114.554 0.075 0.000 2.906 212 T HA 0.436 4.786 4.350 -0.000 0.000 0.295 212 T C 0.149 174.889 174.700 0.068 0.000 1.061 212 T CA -0.684 61.472 62.100 0.093 0.000 1.000 212 T CB 1.162 70.083 68.868 0.088 0.000 1.103 212 T HN 0.792 nan 8.240 nan 0.000 0.486 213 N N 1.606 120.344 118.700 0.062 0.000 2.268 213 N HA 0.132 4.872 4.740 -0.000 0.000 0.204 213 N C -0.097 175.439 175.510 0.043 0.000 1.124 213 N CA -0.382 52.698 53.050 0.049 0.000 0.838 213 N CB 0.125 38.639 38.487 0.045 0.000 0.994 213 N HN 0.267 nan 8.380 nan 0.000 0.489 214 S N 0.585 116.312 115.700 0.045 0.000 2.516 214 S HA 0.088 4.558 4.470 -0.000 0.000 0.282 214 S C 0.322 174.937 174.600 0.025 0.000 1.286 214 S CA -0.348 57.874 58.200 0.036 0.000 1.066 214 S CB 0.191 63.415 63.200 0.040 0.000 0.884 214 S HN 0.381 nan 8.310 nan 0.000 0.491 215 S N 1.627 117.331 115.700 0.007 0.000 3.559 215 S HA -0.267 4.203 4.470 -0.000 0.000 0.369 215 S C 1.199 175.789 174.600 -0.017 0.000 0.987 215 S CA 0.490 58.672 58.200 -0.030 0.000 1.187 215 S CB -1.289 61.884 63.200 -0.046 0.000 0.914 215 S HN 0.959 nan 8.310 nan 0.000 0.480 216 A N -0.020 122.807 122.820 0.012 0.000 2.123 216 A HA 0.067 4.386 4.320 -0.000 0.000 0.214 216 A C 1.634 179.231 177.584 0.023 0.000 1.152 216 A CA 1.021 53.073 52.037 0.025 0.000 0.728 216 A CB 0.038 19.059 19.000 0.035 0.000 0.814 216 A HN 0.542 nan 8.150 nan 0.000 0.464 217 D N -1.954 118.465 120.400 0.032 0.000 2.454 217 D HA 0.104 4.744 4.640 -0.000 0.000 0.214 217 D C 0.317 176.672 176.300 0.092 0.000 1.088 217 D CA 0.285 54.316 54.000 0.052 0.000 0.855 217 D CB 0.156 40.995 40.800 0.065 0.000 1.025 217 D HN 0.736 nan 8.370 nan 0.000 0.502 218 H N -0.219 118.837 119.070 -0.022 0.000 2.806 218 H HA 0.445 5.001 4.556 -0.000 0.000 0.367 218 H C -0.652 174.643 175.328 -0.056 0.000 1.136 218 H CA -0.677 55.346 56.048 -0.042 0.000 1.178 218 H CB 1.704 31.450 29.762 -0.027 0.000 1.718 218 H HN -0.304 nan 8.280 nan 0.000 0.540 219 R N 2.333 122.793 120.500 -0.066 0.000 2.491 219 R HA 0.306 4.646 4.340 -0.000 0.000 0.283 219 R C 0.021 176.241 176.300 -0.133 0.000 1.072 219 R CA -0.225 55.743 56.100 -0.221 0.000 1.048 219 R CB 1.275 31.273 30.300 -0.504 0.000 0.983 219 R HN 0.487 nan 8.270 nan 0.000 0.450 220 V N -0.162 119.701 119.914 -0.085 0.000 3.126 220 V HA 0.220 4.340 4.120 -0.000 0.000 0.314 220 V C 1.072 177.239 176.094 0.121 0.000 1.138 220 V CA -0.920 61.368 62.300 -0.019 0.000 1.034 220 V CB 1.934 33.674 31.823 -0.139 0.000 1.075 220 V HN 0.855 nan 8.190 nan 0.000 0.442 221 Q N 0.340 120.180 119.800 0.067 0.000 2.061 221 Q HA -0.023 4.317 4.340 -0.000 0.000 0.204 221 Q C -0.134 175.841 176.000 -0.042 0.000 0.984 221 Q CA 2.135 57.956 55.803 0.031 0.000 0.846 221 Q CB 0.102 28.836 28.738 -0.006 0.000 0.902 221 Q HN 0.703 nan 8.270 nan 0.000 0.421 222 L N 0.817 122.014 121.223 -0.043 0.000 2.641 222 L HA 0.273 4.612 4.340 -0.000 0.000 0.261 222 L C -2.114 174.742 176.870 -0.024 0.000 0.926 222 L CA -0.494 54.305 54.840 -0.069 0.000 0.917 222 L CB 2.164 44.146 42.059 -0.128 0.000 1.361 222 L HN 0.029 nan 8.230 nan 0.000 0.417 223 D N 4.781 125.183 120.400 0.003 0.000 2.359 223 D HA 0.258 4.898 4.640 -0.000 0.000 0.230 223 D C 0.922 177.270 176.300 0.080 0.000 1.118 223 D CA -0.168 53.849 54.000 0.028 0.000 0.844 223 D CB 1.162 41.976 40.800 0.023 0.000 1.059 223 D HN 0.682 nan 8.370 nan 0.000 0.493 224 L N 3.198 124.471 121.223 0.084 0.000 2.141 224 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 224 L C 2.434 179.397 176.870 0.156 0.000 1.094 224 L CA 1.120 56.053 54.840 0.155 0.000 0.763 224 L CB -0.076 42.051 42.059 0.114 0.000 0.908 224 L HN 0.513 nan 8.230 nan 0.000 0.437 225 G N 0.018 108.873 108.800 0.091 0.000 2.402 225 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 225 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 225 G C 1.620 176.556 174.900 0.059 0.000 1.162 225 G CA 0.380 45.518 45.100 0.064 0.000 0.777 225 G HN 0.214 nan 8.290 nan 0.000 0.539 226 L N -0.615 120.652 121.223 0.075 0.000 2.056 226 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 226 L C 2.654 179.587 176.870 0.104 0.000 1.078 226 L CA 1.040 55.921 54.840 0.069 0.000 0.749 226 L CB -0.418 41.681 42.059 0.065 0.000 0.901 226 L HN 0.511 nan 8.230 nan 0.000 0.433 227 W N 1.782 123.065 121.300 -0.029 0.000 2.338 227 W HA -0.248 4.412 4.660 -0.000 0.000 0.304 227 W C 1.835 178.387 176.519 0.056 0.000 1.212 227 W CA 1.690 59.028 57.345 -0.011 0.000 1.264 227 W CB -0.128 29.305 29.460 -0.046 0.000 1.142 227 W HN 0.256 nan 8.180 nan 0.000 0.512 228 D N 0.801 121.088 120.400 -0.189 0.000 2.117 228 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 228 D C 1.911 178.040 176.300 -0.284 0.000 0.987 228 D CA 1.876 55.691 54.000 -0.309 0.000 0.829 228 D CB -0.343 40.407 40.800 -0.084 0.000 0.961 228 D HN 0.059 nan 8.370 nan 0.000 0.460 229 K N 0.185 120.489 120.400 -0.160 0.000 2.025 229 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 229 K C 1.977 178.444 176.600 -0.222 0.000 1.049 229 K CA 0.687 56.882 56.287 -0.154 0.000 0.933 229 K CB -0.865 31.579 32.500 -0.093 0.000 0.714 229 K HN 0.108 nan 8.250 nan 0.000 0.438 230 F N 1.126 120.846 119.950 -0.383 0.000 2.095 230 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 230 F C 2.152 177.705 175.800 -0.412 0.000 1.104 230 F CA 2.270 60.024 58.000 -0.410 0.000 1.232 230 F CB -0.563 38.315 39.000 -0.204 0.000 0.987 230 F HN 0.209 nan 8.300 nan 0.000 0.475 231 S N -0.674 114.748 115.700 -0.463 0.000 2.383 231 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 231 S C 2.031 176.390 174.600 -0.402 0.000 1.026 231 S CA 1.101 58.920 58.200 -0.635 0.000 0.981 231 S CB -0.840 61.573 63.200 -1.311 0.000 0.818 231 S HN 0.684 nan 8.310 nan 0.000 0.472 232 E N 1.312 121.309 120.200 -0.339 0.000 2.077 232 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 232 E C 2.028 178.516 176.600 -0.186 0.000 0.989 232 E CA 1.306 57.577 56.400 -0.215 0.000 0.800 232 E CB -0.278 29.317 29.700 -0.175 0.000 0.746 232 E HN 0.614 nan 8.360 nan 0.000 0.452 233 L N 0.351 121.434 121.223 -0.232 0.000 2.093 233 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 233 L C 2.671 179.452 176.870 -0.149 0.000 1.085 233 L CA 0.971 55.709 54.840 -0.170 0.000 0.755 233 L CB -0.423 41.499 42.059 -0.229 0.000 0.904 233 L HN 0.197 nan 8.230 nan 0.000 0.435 234 A N -0.353 122.310 122.820 -0.261 0.000 1.877 234 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 234 A C 2.382 179.897 177.584 -0.116 0.000 1.186 234 A CA 2.364 54.275 52.037 -0.210 0.000 0.620 234 A CB -0.971 17.857 19.000 -0.287 0.000 0.822 234 A HN 0.358 nan 8.150 nan 0.000 0.443 235 T N 0.120 114.603 114.554 -0.118 0.000 2.684 235 T HA -0.177 4.172 4.350 -0.000 0.000 0.267 235 T C 1.924 176.597 174.700 -0.046 0.000 1.036 235 T CA 1.906 63.964 62.100 -0.070 0.000 1.148 235 T CB -0.255 68.569 68.868 -0.073 0.000 0.863 235 T HN 0.559 nan 8.240 nan 0.000 0.436 236 K N 0.049 120.420 120.400 -0.048 0.000 2.097 236 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 236 K C 2.637 179.236 176.600 -0.003 0.000 1.049 236 K CA 1.111 57.385 56.287 -0.021 0.000 0.933 236 K CB -0.448 32.042 32.500 -0.017 0.000 0.717 236 K HN 0.328 nan 8.250 nan 0.000 0.442 237 C N 0.928 120.226 119.300 -0.003 0.000 2.450 237 C HA 0.029 4.489 4.460 -0.000 0.000 0.279 237 C C 2.404 177.388 174.990 -0.009 0.000 1.335 237 C CA 0.110 59.137 59.018 0.014 0.000 1.749 237 C CB -0.794 26.963 27.740 0.028 0.000 1.963 237 C HN 0.366 nan 8.230 nan 0.000 0.501 238 I N 0.731 121.290 120.570 -0.018 0.000 2.208 238 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 238 I C 2.278 178.396 176.117 0.002 0.000 1.097 238 I CA 1.783 63.076 61.300 -0.012 0.000 1.363 238 I CB -0.367 37.626 38.000 -0.012 0.000 1.051 238 I HN 0.308 nan 8.210 nan 0.000 0.413 239 I N 0.445 121.017 120.570 0.004 0.000 2.208 239 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 239 I C 2.483 178.614 176.117 0.022 0.000 1.097 239 I CA 1.218 62.526 61.300 0.013 0.000 1.363 239 I CB -0.428 37.577 38.000 0.009 0.000 1.051 239 I HN 0.158 nan 8.210 nan 0.000 0.413 240 K N 0.732 121.146 120.400 0.023 0.000 2.097 240 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 240 K C 2.025 178.654 176.600 0.048 0.000 1.049 240 K CA 1.449 57.758 56.287 0.036 0.000 0.933 240 K CB -0.383 32.140 32.500 0.040 0.000 0.717 240 K HN 0.384 nan 8.250 nan 0.000 0.442 241 I N 0.572 121.156 120.570 0.023 0.000 2.315 241 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 241 I C 2.202 178.360 176.117 0.068 0.000 1.117 241 I CA 0.623 61.950 61.300 0.045 0.000 1.404 241 I CB -0.215 37.780 38.000 -0.010 0.000 1.071 241 I HN -0.182 nan 8.210 nan 0.000 0.419 242 V N 0.802 120.732 119.914 0.028 0.000 2.332 242 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 242 V C 2.330 178.420 176.094 -0.006 0.000 1.055 242 V CA 1.967 64.269 62.300 0.004 0.000 1.038 242 V CB -0.732 31.109 31.823 0.029 0.000 0.651 242 V HN 0.448 nan 8.190 nan 0.000 0.450 243 E N -0.492 119.728 120.200 0.032 0.000 2.077 243 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 243 E C 2.028 178.654 176.600 0.044 0.000 0.989 243 E CA 1.677 58.099 56.400 0.036 0.000 0.800 243 E CB -0.291 29.439 29.700 0.049 0.000 0.746 243 E HN 0.675 nan 8.360 nan 0.000 0.452 244 F N 1.581 121.483 119.950 -0.081 0.000 2.069 244 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 244 F C 2.305 178.000 175.800 -0.175 0.000 1.113 244 F CA 1.515 59.461 58.000 -0.091 0.000 1.214 244 F CB -0.194 38.762 39.000 -0.074 0.000 0.978 244 F HN -0.031 nan 8.300 nan 0.000 0.474 245 A N 0.494 123.100 122.820 -0.358 0.000 1.917 245 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 245 A C 2.170 179.285 177.584 -0.782 0.000 1.182 245 A CA 2.053 53.584 52.037 -0.843 0.000 0.633 245 A CB -0.785 17.583 19.000 -1.053 0.000 0.819 245 A HN 0.513 nan 8.150 nan 0.000 0.448 246 K N -0.837 119.353 120.400 -0.349 0.000 2.439 246 K HA -0.004 4.316 4.320 -0.000 0.000 0.197 246 K C 1.766 178.332 176.600 -0.057 0.000 1.041 246 K CA 0.622 56.881 56.287 -0.047 0.000 0.970 246 K CB -0.045 32.484 32.500 0.048 0.000 0.773 246 K HN 0.413 nan 8.250 nan 0.000 0.479 247 R N 0.492 120.898 120.500 -0.157 0.000 2.297 247 R HA 0.135 4.474 4.340 -0.000 0.000 0.197 247 R C 0.256 176.447 176.300 -0.182 0.000 0.943 247 R CA 0.039 56.060 56.100 -0.131 0.000 1.038 247 R CB 0.055 30.292 30.300 -0.105 0.000 0.957 247 R HN 0.067 nan 8.270 nan 0.000 0.484 248 L N 2.873 123.926 121.223 -0.282 0.000 2.360 248 L HA 0.203 4.543 4.340 -0.000 0.000 0.276 248 L C -2.100 174.733 176.870 -0.062 0.000 1.121 248 L CA -2.066 52.633 54.840 -0.234 0.000 0.845 248 L CB 0.388 42.237 42.059 -0.349 0.000 1.143 248 L HN -0.299 nan 8.230 nan 0.000 0.452 249 P HA -0.009 nan 4.420 nan 0.000 0.261 249 P C 0.825 178.142 177.300 0.028 0.000 1.183 249 P CA 0.901 63.999 63.100 -0.002 0.000 0.761 249 P CB 0.701 32.396 31.700 -0.008 0.000 0.785 250 G N 2.722 111.544 108.800 0.037 0.000 2.225 250 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.254 250 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.254 250 G C 0.871 175.802 174.900 0.052 0.000 0.988 250 G CA 0.235 45.354 45.100 0.033 0.000 0.625 250 G HN 0.503 nan 8.290 nan 0.000 0.527 251 F N 2.728 122.646 119.950 -0.053 0.000 2.134 251 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 251 F C 2.843 178.621 175.800 -0.037 0.000 1.097 251 F CA 2.921 60.890 58.000 -0.051 0.000 1.264 251 F CB -0.300 38.654 39.000 -0.077 0.000 1.001 251 F HN 0.319 nan 8.300 nan 0.000 0.479 252 T N -2.658 111.937 114.554 0.067 0.000 3.160 252 T HA 0.109 4.459 4.350 -0.000 0.000 0.257 252 T C 1.973 176.630 174.700 -0.072 0.000 1.147 252 T CA 0.590 62.678 62.100 -0.020 0.000 1.064 252 T CB -0.732 68.172 68.868 0.060 0.000 0.949 252 T HN 0.300 nan 8.240 nan 0.000 0.526 253 G N 1.041 109.796 108.800 -0.074 0.000 2.712 253 G HA2 0.309 4.269 3.960 -0.000 0.000 0.212 253 G HA3 0.309 4.269 3.960 -0.000 0.000 0.212 253 G C 0.486 175.321 174.900 -0.108 0.000 1.142 253 G CA -0.367 44.691 45.100 -0.071 0.000 0.789 253 G HN 0.494 nan 8.290 nan 0.000 0.535 254 L N 1.762 122.872 121.223 -0.188 0.000 2.464 254 L HA 0.266 4.606 4.340 -0.000 0.000 0.264 254 L C 1.270 178.027 176.870 -0.187 0.000 1.199 254 L CA -0.621 54.091 54.840 -0.212 0.000 0.818 254 L CB 0.791 42.648 42.059 -0.336 0.000 1.102 254 L HN 0.172 nan 8.230 nan 0.000 0.473 255 S N 0.743 116.358 115.700 -0.141 0.000 2.566 255 S HA 0.078 4.548 4.470 -0.000 0.000 0.280 255 S C 1.085 175.608 174.600 -0.128 0.000 1.343 255 S CA -0.456 57.679 58.200 -0.108 0.000 1.036 255 S CB 0.458 63.612 63.200 -0.076 0.000 0.866 255 S HN 0.497 nan 8.310 nan 0.000 0.526 256 I N 2.020 122.537 120.570 -0.088 0.000 2.286 256 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 256 I C 2.808 178.888 176.117 -0.061 0.000 1.115 256 I CA 1.554 62.810 61.300 -0.073 0.000 1.392 256 I CB -0.906 37.072 38.000 -0.037 0.000 1.065 256 I HN 0.884 nan 8.210 nan 0.000 0.418 257 A N 0.605 123.395 122.820 -0.051 0.000 1.883 257 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 257 A C 1.976 179.532 177.584 -0.046 0.000 1.186 257 A CA 2.315 54.330 52.037 -0.037 0.000 0.624 257 A CB -0.664 18.318 19.000 -0.030 0.000 0.822 257 A HN 0.333 nan 8.150 nan 0.000 0.444 258 D N -0.611 119.743 120.400 -0.077 0.000 2.144 258 D HA -0.113 4.526 4.640 -0.000 0.000 0.200 258 D C 2.244 178.470 176.300 -0.122 0.000 0.978 258 D CA 1.287 55.233 54.000 -0.089 0.000 0.833 258 D CB -0.395 40.340 40.800 -0.109 0.000 0.961 258 D HN 0.629 nan 8.370 nan 0.000 0.470 259 Q N 0.008 119.676 119.800 -0.220 0.000 2.077 259 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 259 Q C 2.397 178.445 176.000 0.080 0.000 0.989 259 Q CA 1.007 56.666 55.803 -0.240 0.000 0.853 259 Q CB -0.105 28.454 28.738 -0.298 0.000 0.907 259 Q HN 0.361 nan 8.270 nan 0.000 0.418 260 I N 0.137 120.730 120.570 0.038 0.000 2.202 260 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 260 I C 2.258 178.409 176.117 0.058 0.000 1.091 260 I CA 1.173 62.510 61.300 0.063 0.000 1.368 260 I CB -0.403 37.617 38.000 0.034 0.000 1.058 260 I HN 0.210 nan 8.210 nan 0.000 0.410 261 T N 1.439 116.012 114.554 0.032 0.000 2.720 261 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 261 T C 1.951 176.683 174.700 0.054 0.000 1.037 261 T CA 1.329 63.448 62.100 0.031 0.000 1.144 261 T CB -0.314 68.561 68.868 0.011 0.000 0.864 261 T HN 0.234 nan 8.240 nan 0.000 0.444 262 L N 0.181 121.453 121.223 0.081 0.000 2.017 262 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 262 L C 2.506 179.453 176.870 0.129 0.000 1.073 262 L CA 1.143 56.057 54.840 0.122 0.000 0.745 262 L CB -0.591 41.592 42.059 0.206 0.000 0.894 262 L HN 0.250 nan 8.230 nan 0.000 0.432 263 L N -0.324 120.994 121.223 0.159 0.000 2.046 263 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 263 L C 2.645 179.556 176.870 0.067 0.000 1.077 263 L CA 1.449 56.357 54.840 0.113 0.000 0.747 263 L CB -0.413 41.725 42.059 0.131 0.000 0.896 263 L HN 0.184 nan 8.230 nan 0.000 0.432 264 K N -0.206 120.230 120.400 0.060 0.000 2.097 264 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 264 K C 2.136 178.755 176.600 0.032 0.000 1.049 264 K CA 1.340 57.650 56.287 0.039 0.000 0.933 264 K CB -0.219 32.302 32.500 0.034 0.000 0.717 264 K HN 0.301 nan 8.250 nan 0.000 0.442 265 A N 0.641 123.482 122.820 0.036 0.000 2.016 265 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 265 A C 2.032 179.629 177.584 0.022 0.000 1.162 265 A CA 1.530 53.583 52.037 0.026 0.000 0.662 265 A CB -0.117 18.900 19.000 0.029 0.000 0.812 265 A HN 0.298 nan 8.150 nan 0.000 0.450 266 A N -2.414 120.423 122.820 0.029 0.000 2.324 266 A HA 0.235 4.555 4.320 -0.000 0.000 0.220 266 A C 1.814 179.403 177.584 0.007 0.000 1.209 266 A CA 0.688 52.736 52.037 0.019 0.000 0.918 266 A CB -0.761 18.259 19.000 0.034 0.000 0.959 266 A HN 0.440 nan 8.150 nan 0.000 0.507 267 C N -0.900 118.407 119.300 0.011 0.000 2.425 267 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 267 C C 2.451 177.432 174.990 -0.016 0.000 1.280 267 C CA 1.482 60.499 59.018 -0.002 0.000 1.744 267 C CB -1.062 26.681 27.740 0.006 0.000 1.989 267 C HN 0.658 nan 8.230 nan 0.000 0.491 268 L N 1.052 122.269 121.223 -0.010 0.000 2.093 268 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 268 L C 2.000 178.853 176.870 -0.027 0.000 1.085 268 L CA 2.015 56.847 54.840 -0.013 0.000 0.755 268 L CB -0.932 41.124 42.059 -0.005 0.000 0.904 268 L HN 0.285 nan 8.230 nan 0.000 0.435 269 D N -0.161 120.219 120.400 -0.034 0.000 2.104 269 D HA -0.226 4.414 4.640 -0.000 0.000 0.194 269 D C 2.295 178.559 176.300 -0.060 0.000 0.994 269 D CA 2.033 56.002 54.000 -0.053 0.000 0.830 269 D CB -0.166 40.610 40.800 -0.040 0.000 0.959 269 D HN 0.427 nan 8.370 nan 0.000 0.452 270 I N 0.334 120.868 120.570 -0.060 0.000 2.353 270 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 270 I C 2.424 178.459 176.117 -0.136 0.000 1.119 270 I CA 0.360 61.599 61.300 -0.102 0.000 1.417 270 I CB -0.090 37.852 38.000 -0.097 0.000 1.078 270 I HN -0.043 nan 8.210 nan 0.000 0.421 271 L N -0.192 120.974 121.223 -0.095 0.000 2.012 271 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 271 L C 2.734 179.580 176.870 -0.040 0.000 1.073 271 L CA 1.355 56.148 54.840 -0.078 0.000 0.748 271 L CB -0.463 41.574 42.059 -0.037 0.000 0.891 271 L HN 0.274 nan 8.230 nan 0.000 0.431 272 M N -0.972 118.620 119.600 -0.013 0.000 2.117 272 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 272 M C 2.384 178.690 176.300 0.010 0.000 1.065 272 M CA 1.650 56.962 55.300 0.019 0.000 1.114 272 M CB -1.104 31.469 32.600 -0.044 0.000 1.361 272 M HN 0.253 nan 8.290 nan 0.000 0.408 273 L N 0.466 121.678 121.223 -0.018 0.000 2.017 273 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 273 L C 2.513 179.361 176.870 -0.035 0.000 1.073 273 L CA 1.873 56.734 54.840 0.035 0.000 0.745 273 L CB -0.626 41.426 42.059 -0.012 0.000 0.894 273 L HN 0.174 nan 8.230 nan 0.000 0.432 274 R N -0.813 119.580 120.500 -0.178 0.000 2.080 274 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 274 R C 2.243 178.548 176.300 0.008 0.000 1.137 274 R CA 1.953 57.847 56.100 -0.343 0.000 0.943 274 R CB -0.682 29.154 30.300 -0.772 0.000 0.846 274 R HN 0.375 nan 8.270 nan 0.000 0.431 275 I N 0.319 120.887 120.570 -0.002 0.000 2.394 275 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 275 I C 1.780 177.870 176.117 -0.045 0.000 1.136 275 I CA 1.201 62.483 61.300 -0.031 0.000 1.425 275 I CB -0.103 37.861 38.000 -0.060 0.000 1.079 275 I HN 0.212 nan 8.210 nan 0.000 0.425 276 C N 0.228 119.523 119.300 -0.008 0.000 2.432 276 C HA -0.087 4.373 4.460 -0.000 0.000 0.282 276 C C 2.730 177.728 174.990 0.013 0.000 1.388 276 C CA 1.309 60.310 59.018 -0.029 0.000 1.777 276 C CB -1.787 26.015 27.740 0.103 0.000 1.882 276 C HN 0.679 nan 8.230 nan 0.000 0.520 277 T N -1.644 112.948 114.554 0.063 0.000 3.072 277 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 277 T C 1.424 176.181 174.700 0.096 0.000 1.127 277 T CA 0.876 63.033 62.100 0.095 0.000 1.107 277 T CB -0.288 68.678 68.868 0.163 0.000 0.910 277 T HN 0.463 nan 8.240 nan 0.000 0.513 278 R N 0.326 120.866 120.500 0.068 0.000 2.515 278 R HA 0.216 4.556 4.340 -0.000 0.000 0.294 278 R C -0.631 175.661 176.300 -0.013 0.000 1.021 278 R CA -0.396 55.702 56.100 -0.003 0.000 1.081 278 R CB -0.272 29.991 30.300 -0.062 0.000 1.263 278 R HN 0.499 nan 8.270 nan 0.000 0.557 279 Y N 1.321 121.538 120.300 -0.139 0.000 2.359 279 Y HA 0.089 4.639 4.550 -0.000 0.000 0.334 279 Y C -0.221 175.623 175.900 -0.094 0.000 1.058 279 Y CA -0.061 57.939 58.100 -0.166 0.000 1.244 279 Y CB 1.008 39.337 38.460 -0.218 0.000 1.187 279 Y HN -0.179 nan 8.280 nan 0.000 0.510 280 T N 10.206 124.437 114.554 -0.538 0.000 2.929 280 T HA 0.189 4.539 4.350 -0.000 0.000 0.331 280 T C -1.832 172.412 174.700 -0.760 0.000 1.120 280 T CA -1.241 60.569 62.100 -0.483 0.000 0.973 280 T CB 1.037 69.768 68.868 -0.228 0.000 1.036 280 T HN 0.539 nan 8.240 nan 0.000 0.502 281 P HA -0.081 nan 4.420 nan 0.000 0.217 281 P C 0.977 178.138 177.300 -0.231 0.000 1.150 281 P CA 1.068 63.804 63.100 -0.605 0.000 0.832 281 P CB 0.474 32.025 31.700 -0.249 0.000 0.787 282 E N -0.385 119.712 120.200 -0.171 0.000 2.268 282 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 282 E C 1.878 178.443 176.600 -0.059 0.000 0.995 282 E CA 1.062 57.413 56.400 -0.082 0.000 0.836 282 E CB -0.427 29.233 29.700 -0.068 0.000 0.763 282 E HN 0.323 nan 8.360 nan 0.000 0.491 283 Q N -0.439 119.313 119.800 -0.081 0.000 2.246 283 Q HA 0.093 4.433 4.340 -0.000 0.000 0.222 283 Q C -0.508 175.505 176.000 0.022 0.000 0.851 283 Q CA 0.120 55.907 55.803 -0.027 0.000 0.945 283 Q CB 0.841 29.562 28.738 -0.027 0.000 1.122 283 Q HN 0.047 nan 8.270 nan 0.000 0.508 284 D N 0.902 121.315 120.400 0.022 0.000 2.697 284 D HA -0.150 4.490 4.640 -0.000 0.000 0.238 284 D C -0.976 175.554 176.300 0.383 0.000 1.152 284 D CA 1.333 55.484 54.000 0.252 0.000 0.666 284 D CB -0.746 40.192 40.800 0.230 0.000 1.037 284 D HN 0.362 nan 8.370 nan 0.000 0.423 285 T N -2.204 112.489 114.554 0.230 0.000 2.916 285 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 285 T C 0.311 175.118 174.700 0.177 0.000 1.055 285 T CA -1.098 61.140 62.100 0.230 0.000 1.009 285 T CB 1.802 70.725 68.868 0.092 0.000 1.118 285 T HN 0.122 nan 8.240 nan 0.000 0.497 286 M N 1.327 121.009 119.600 0.135 0.000 2.535 286 M HA 0.503 4.983 4.480 -0.000 0.000 0.314 286 M C -0.832 175.405 176.300 -0.105 0.000 1.153 286 M CA -0.661 54.613 55.300 -0.043 0.000 0.924 286 M CB 2.831 35.334 32.600 -0.162 0.000 1.710 286 M HN 0.695 nan 8.290 nan 0.000 0.451 287 T N 2.068 116.502 114.554 -0.199 0.000 2.824 287 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 287 T C -0.758 173.776 174.700 -0.277 0.000 0.993 287 T CA -0.392 61.618 62.100 -0.151 0.000 0.967 287 T CB 0.676 69.490 68.868 -0.090 0.000 0.960 287 T HN 0.245 nan 8.240 nan 0.000 0.441 288 F N 0.612 120.545 119.950 -0.028 0.000 2.375 288 F HA 0.342 4.869 4.527 -0.000 0.000 0.317 288 F C 1.997 177.763 175.800 -0.057 0.000 1.124 288 F CA -0.731 57.257 58.000 -0.021 0.000 1.050 288 F CB 0.579 39.569 39.000 -0.017 0.000 1.314 288 F HN 0.450 nan 8.300 nan 0.000 0.511 289 S N -0.282 115.505 115.700 0.145 0.000 2.515 289 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 289 S C 1.180 175.803 174.600 0.038 0.000 0.987 289 S CA 0.892 59.095 58.200 0.005 0.000 0.936 289 S CB -0.467 62.738 63.200 0.010 0.000 0.766 289 S HN 0.685 nan 8.310 nan 0.000 0.528 290 D N 0.025 120.492 120.400 0.112 0.000 2.328 290 D HA 0.193 4.833 4.640 -0.000 0.000 0.221 290 D C 1.252 177.693 176.300 0.235 0.000 1.072 290 D CA 0.708 54.796 54.000 0.147 0.000 0.850 290 D CB -0.311 40.595 40.800 0.176 0.000 0.922 290 D HN 0.347 nan 8.370 nan 0.000 0.516 291 G N 0.388 109.275 108.800 0.146 0.000 2.217 291 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.246 291 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.246 291 G C 0.068 174.901 174.900 -0.112 0.000 0.990 291 G CA 0.078 45.243 45.100 0.109 0.000 0.627 291 G HN 0.476 nan 8.290 nan 0.000 0.522 292 L N 2.739 123.819 121.223 -0.239 0.000 2.559 292 L HA 0.544 4.884 4.340 -0.000 0.000 0.274 292 L C 0.160 176.974 176.870 -0.094 0.000 1.205 292 L CA 1.134 55.606 54.840 -0.614 0.000 0.907 292 L CB 0.569 42.439 42.059 -0.315 0.000 1.153 292 L HN 0.139 nan 8.230 nan 0.000 0.490 293 T N 7.155 121.596 114.554 -0.188 0.000 2.833 293 T HA 0.495 4.845 4.350 -0.000 0.000 0.297 293 T C -0.271 174.470 174.700 0.069 0.000 1.015 293 T CA -0.370 61.731 62.100 0.002 0.000 0.963 293 T CB 0.431 69.276 68.868 -0.038 0.000 0.955 293 T HN 0.426 nan 8.240 nan 0.000 0.449 294 L N 4.148 125.492 121.223 0.201 0.000 2.317 294 L HA 0.525 4.864 4.340 -0.000 0.000 0.281 294 L C 0.651 177.656 176.870 0.225 0.000 1.024 294 L CA -1.246 53.730 54.840 0.226 0.000 0.810 294 L CB 1.359 43.636 42.059 0.364 0.000 1.240 294 L HN 0.626 nan 8.230 nan 0.000 0.427 295 N N 2.153 120.954 118.700 0.169 0.000 2.327 295 N HA 0.076 4.816 4.740 -0.000 0.000 0.257 295 N C 0.742 176.348 175.510 0.161 0.000 1.281 295 N CA -0.358 52.788 53.050 0.160 0.000 0.942 295 N CB 0.548 39.088 38.487 0.087 0.000 1.199 295 N HN 0.530 nan 8.380 nan 0.000 0.532 296 R N -0.906 119.610 120.500 0.027 0.000 2.081 296 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 296 R C 1.233 177.444 176.300 -0.149 0.000 1.131 296 R CA 1.881 57.796 56.100 -0.309 0.000 0.960 296 R CB -0.668 29.225 30.300 -0.679 0.000 0.856 296 R HN 0.747 nan 8.270 nan 0.000 0.436 297 T N 1.005 115.512 114.554 -0.077 0.000 2.746 297 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 297 T C 1.732 176.467 174.700 0.057 0.000 1.039 297 T CA 1.528 63.605 62.100 -0.038 0.000 1.142 297 T CB -0.097 68.742 68.868 -0.048 0.000 0.866 297 T HN 0.436 nan 8.240 nan 0.000 0.444 298 Q N -0.028 119.821 119.800 0.082 0.000 2.119 298 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 298 Q C 2.426 178.533 176.000 0.179 0.000 0.972 298 Q CA 0.968 56.843 55.803 0.120 0.000 0.847 298 Q CB -0.183 28.630 28.738 0.125 0.000 0.903 298 Q HN 0.397 nan 8.270 nan 0.000 0.433 299 M N 0.017 119.765 119.600 0.247 0.000 2.108 299 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 299 M C 2.170 178.641 176.300 0.284 0.000 1.066 299 M CA 1.605 57.117 55.300 0.353 0.000 1.107 299 M CB -1.321 31.553 32.600 0.457 0.000 1.356 299 M HN 0.360 nan 8.290 nan 0.000 0.406 300 H N 0.877 120.005 119.070 0.096 0.000 2.319 300 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 300 H C 1.369 176.713 175.328 0.027 0.000 1.092 300 H CA 1.855 57.943 56.048 0.066 0.000 1.302 300 H CB -0.048 29.709 29.762 -0.010 0.000 1.373 300 H HN 0.317 nan 8.280 nan 0.000 0.497 301 N N 0.599 119.414 118.700 0.192 0.000 2.459 301 N HA -0.038 4.702 4.740 -0.000 0.000 0.181 301 N C 1.691 177.197 175.510 -0.007 0.000 1.046 301 N CA 0.899 54.007 53.050 0.096 0.000 0.904 301 N CB -0.271 38.270 38.487 0.089 0.000 0.964 301 N HN 0.428 nan 8.380 nan 0.000 0.444 302 A N -0.701 122.095 122.820 -0.040 0.000 2.169 302 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 302 A C 1.596 178.995 177.584 -0.308 0.000 1.153 302 A CA 1.192 53.148 52.037 -0.134 0.000 0.756 302 A CB 0.090 18.975 19.000 -0.191 0.000 0.813 302 A HN 0.331 nan 8.150 nan 0.000 0.471 303 G N -2.536 106.069 108.800 -0.326 0.000 3.259 303 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 303 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 303 G C 0.728 175.431 174.900 -0.329 0.000 0.993 303 G CA 0.198 45.083 45.100 -0.359 0.000 0.836 303 G HN 0.212 nan 8.290 nan 0.000 0.514 304 F N 1.934 121.724 119.950 -0.266 0.000 2.216 304 F HA 0.254 4.781 4.527 -0.000 0.000 0.300 304 F C 2.416 178.089 175.800 -0.213 0.000 1.085 304 F CA 2.460 60.386 58.000 -0.122 0.000 1.326 304 F CB -0.088 38.924 39.000 0.019 0.000 1.027 304 F HN 0.639 nan 8.300 nan 0.000 0.497 305 G N 0.561 109.160 108.800 -0.336 0.000 2.596 305 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.295 305 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.295 305 G C -1.739 173.077 174.900 -0.139 0.000 1.240 305 G CA 0.091 44.872 45.100 -0.532 0.000 0.985 305 G HN 0.168 nan 8.290 nan 0.000 0.555 306 P HA 0.099 nan 4.420 nan 0.000 0.234 306 P C 1.694 179.052 177.300 0.097 0.000 1.167 306 P CA 0.865 64.014 63.100 0.082 0.000 0.763 306 P CB -0.009 31.720 31.700 0.048 0.000 0.835 307 L N -1.329 119.969 121.223 0.126 0.000 2.558 307 L HA 0.112 4.452 4.340 -0.000 0.000 0.225 307 L C 1.731 178.718 176.870 0.194 0.000 1.128 307 L CA 1.414 56.362 54.840 0.179 0.000 0.868 307 L CB -1.324 40.883 42.059 0.247 0.000 1.006 307 L HN -0.150 nan 8.230 nan 0.000 0.454 308 T N -0.319 114.344 114.554 0.180 0.000 2.635 308 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 308 T C 1.370 176.102 174.700 0.052 0.000 1.040 308 T CA 1.985 64.136 62.100 0.084 0.000 1.156 308 T CB -0.244 68.688 68.868 0.107 0.000 0.863 308 T HN 0.411 nan 8.240 nan 0.000 0.430 309 D N 0.703 121.123 120.400 0.033 0.000 2.178 309 D HA -0.012 4.628 4.640 -0.000 0.000 0.202 309 D C 2.084 178.428 176.300 0.073 0.000 0.974 309 D CA 0.499 54.509 54.000 0.017 0.000 0.841 309 D CB -0.259 40.537 40.800 -0.007 0.000 0.953 309 D HN 0.177 nan 8.370 nan 0.000 0.478 310 L N 0.901 122.168 121.223 0.072 0.000 2.093 310 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 310 L C 2.240 179.162 176.870 0.087 0.000 1.085 310 L CA 1.182 56.068 54.840 0.075 0.000 0.755 310 L CB -0.324 41.775 42.059 0.066 0.000 0.904 310 L HN -0.175 nan 8.230 nan 0.000 0.435 311 V N -0.853 119.100 119.914 0.065 0.000 2.358 311 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 311 V C 2.314 178.393 176.094 -0.026 0.000 1.047 311 V CA 1.764 64.069 62.300 0.009 0.000 1.035 311 V CB -0.802 30.925 31.823 -0.161 0.000 0.658 311 V HN 0.316 nan 8.190 nan 0.000 0.452 312 F N 0.896 120.717 119.950 -0.214 0.000 2.171 312 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 312 F C 2.399 178.035 175.800 -0.273 0.000 1.090 312 F CA 1.311 59.119 58.000 -0.321 0.000 1.293 312 F CB -0.860 37.988 39.000 -0.253 0.000 1.013 312 F HN 0.098 nan 8.300 nan 0.000 0.486 313 A N -0.588 122.259 122.820 0.046 0.000 1.930 313 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 313 A C 2.101 179.681 177.584 -0.007 0.000 1.175 313 A CA 1.300 53.345 52.037 0.014 0.000 0.627 313 A CB -1.370 17.660 19.000 0.050 0.000 0.815 313 A HN 0.398 nan 8.150 nan 0.000 0.443 314 F N 1.193 121.083 119.950 -0.099 0.000 2.095 314 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 314 F C 2.483 178.195 175.800 -0.146 0.000 1.104 314 F CA 1.345 59.287 58.000 -0.098 0.000 1.232 314 F CB -0.448 38.504 39.000 -0.079 0.000 0.987 314 F HN 0.249 nan 8.300 nan 0.000 0.475 315 A N 0.449 123.131 122.820 -0.228 0.000 1.908 315 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 315 A C 2.501 179.872 177.584 -0.355 0.000 1.181 315 A CA 1.797 53.592 52.037 -0.403 0.000 0.627 315 A CB -1.875 16.724 19.000 -0.668 0.000 0.818 315 A HN 0.539 nan 8.150 nan 0.000 0.445 316 G N -1.526 107.074 108.800 -0.334 0.000 2.422 316 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 316 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 316 G C 1.453 176.298 174.900 -0.093 0.000 1.146 316 G CA 0.962 46.003 45.100 -0.099 0.000 0.769 316 G HN 0.457 nan 8.290 nan 0.000 0.547 317 Q N -0.231 119.463 119.800 -0.176 0.000 2.444 317 Q HA 0.268 4.608 4.340 -0.000 0.000 0.206 317 Q C 2.507 178.361 176.000 -0.245 0.000 0.948 317 Q CA 0.069 55.770 55.803 -0.170 0.000 0.946 317 Q CB 0.215 28.871 28.738 -0.137 0.000 1.027 317 Q HN 0.496 nan 8.270 nan 0.000 0.513 318 L N -0.434 120.581 121.223 -0.347 0.000 2.179 318 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 318 L C 2.082 178.872 176.870 -0.133 0.000 1.096 318 L CA 0.515 55.176 54.840 -0.297 0.000 0.779 318 L CB -0.353 41.500 42.059 -0.343 0.000 0.922 318 L HN 0.202 nan 8.230 nan 0.000 0.443 319 L N 0.184 121.360 121.223 -0.078 0.000 2.013 319 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 319 L C -0.232 176.625 176.870 -0.020 0.000 1.073 319 L CA 1.517 56.345 54.840 -0.020 0.000 0.753 319 L CB -1.931 40.142 42.059 0.024 0.000 0.890 319 L HN 0.241 nan 8.230 nan 0.000 0.432 320 P HA -0.143 nan 4.420 nan 0.000 0.225 320 P C 1.739 179.033 177.300 -0.010 0.000 1.148 320 P CA 1.192 64.284 63.100 -0.013 0.000 0.779 320 P CB 0.008 31.700 31.700 -0.014 0.000 0.780 321 L N -0.671 120.539 121.223 -0.021 0.000 2.291 321 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 321 L C 0.716 177.591 176.870 0.009 0.000 1.120 321 L CA 0.671 55.508 54.840 -0.004 0.000 0.799 321 L CB -0.974 41.075 42.059 -0.017 0.000 0.925 321 L HN 0.048 nan 8.230 nan 0.000 0.446 322 E N 0.412 120.615 120.200 0.004 0.000 2.360 322 E HA -0.237 4.113 4.350 -0.000 0.000 0.238 322 E C 0.059 176.678 176.600 0.031 0.000 1.186 322 E CA 0.258 56.667 56.400 0.015 0.000 0.719 322 E CB -1.378 28.331 29.700 0.015 0.000 1.236 322 E HN 0.515 nan 8.360 nan 0.000 0.386 323 M N 1.249 120.865 119.600 0.027 0.000 2.248 323 M HA 0.014 4.494 4.480 -0.000 0.000 0.337 323 M C 0.886 177.218 176.300 0.054 0.000 1.121 323 M CA 0.458 55.785 55.300 0.044 0.000 1.155 323 M CB 0.272 32.885 32.600 0.022 0.000 1.514 323 M HN 0.097 nan 8.290 nan 0.000 0.452 324 D N 0.655 121.104 120.400 0.081 0.000 2.487 324 D HA 0.183 4.823 4.640 -0.000 0.000 0.262 324 D C -0.028 176.300 176.300 0.047 0.000 1.130 324 D CA -0.536 53.515 54.000 0.085 0.000 1.038 324 D CB 0.438 41.319 40.800 0.135 0.000 1.142 324 D HN 0.427 nan 8.370 nan 0.000 0.575 325 D N -0.691 119.748 120.400 0.065 0.000 2.178 325 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 325 D C 1.790 178.050 176.300 -0.066 0.000 0.974 325 D CA 1.374 55.419 54.000 0.075 0.000 0.841 325 D CB -0.481 40.434 40.800 0.192 0.000 0.953 325 D HN 0.463 nan 8.370 nan 0.000 0.478 326 T N 1.114 115.613 114.554 -0.092 0.000 2.746 326 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 326 T C 1.789 176.304 174.700 -0.308 0.000 1.039 326 T CA 1.238 63.173 62.100 -0.275 0.000 1.142 326 T CB -0.167 68.338 68.868 -0.605 0.000 0.866 326 T HN 0.290 nan 8.240 nan 0.000 0.444 327 E N 0.467 120.546 120.200 -0.201 0.000 2.072 327 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 327 E C 2.466 178.989 176.600 -0.128 0.000 0.985 327 E CA 1.370 57.715 56.400 -0.091 0.000 0.801 327 E CB -0.230 29.504 29.700 0.057 0.000 0.750 327 E HN 0.359 nan 8.360 nan 0.000 0.452 328 T N 0.186 114.623 114.554 -0.195 0.000 2.746 328 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 328 T C 1.894 176.301 174.700 -0.488 0.000 1.039 328 T CA 1.207 63.132 62.100 -0.291 0.000 1.142 328 T CB -0.532 68.171 68.868 -0.274 0.000 0.866 328 T HN 0.387 nan 8.240 nan 0.000 0.444 329 G N 1.258 109.644 108.800 -0.689 0.000 2.421 329 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 329 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 329 G C 1.503 176.373 174.900 -0.051 0.000 1.171 329 G CA 0.417 45.224 45.100 -0.488 0.000 0.775 329 G HN 0.428 nan 8.290 nan 0.000 0.543 330 L N -0.420 120.760 121.223 -0.071 0.000 2.046 330 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 330 L C 2.717 179.603 176.870 0.027 0.000 1.077 330 L CA 0.530 55.372 54.840 0.002 0.000 0.747 330 L CB -0.386 41.659 42.059 -0.024 0.000 0.896 330 L HN 0.207 nan 8.230 nan 0.000 0.432 331 L N -0.760 120.456 121.223 -0.012 0.000 2.046 331 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 331 L C 2.615 179.489 176.870 0.007 0.000 1.077 331 L CA 1.709 56.550 54.840 0.002 0.000 0.747 331 L CB -0.410 41.639 42.059 -0.017 0.000 0.896 331 L HN 0.109 nan 8.230 nan 0.000 0.432 332 S N -0.369 115.319 115.700 -0.020 0.000 2.368 332 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 332 S C 2.104 176.797 174.600 0.155 0.000 1.030 332 S CA 1.111 59.319 58.200 0.013 0.000 0.999 332 S CB -0.617 62.506 63.200 -0.129 0.000 0.844 332 S HN 0.653 nan 8.310 nan 0.000 0.459 333 A N 1.362 124.320 122.820 0.231 0.000 1.902 333 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 333 A C 2.068 179.699 177.584 0.078 0.000 1.181 333 A CA 1.247 53.374 52.037 0.151 0.000 0.623 333 A CB -0.713 18.333 19.000 0.077 0.000 0.818 333 A HN 0.490 nan 8.150 nan 0.000 0.443 334 I N -0.988 119.624 120.570 0.069 0.000 2.226 334 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 334 I C 2.667 178.812 176.117 0.046 0.000 1.100 334 I CA 1.169 62.502 61.300 0.055 0.000 1.374 334 I CB -0.416 37.617 38.000 0.056 0.000 1.057 334 I HN 0.558 nan 8.210 nan 0.000 0.413 335 C N 0.703 120.028 119.300 0.042 0.000 2.429 335 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 335 C C 2.752 177.768 174.990 0.043 0.000 1.262 335 C CA 1.043 60.079 59.018 0.031 0.000 1.733 335 C CB -0.844 26.907 27.740 0.018 0.000 2.010 335 C HN 0.525 nan 8.230 nan 0.000 0.483 336 L N 1.076 122.335 121.223 0.061 0.000 2.044 336 L HA 0.295 4.635 4.340 -0.000 0.000 0.205 336 L C 1.035 177.964 176.870 0.098 0.000 1.075 336 L CA 1.773 56.656 54.840 0.073 0.000 0.747 336 L CB -0.521 41.572 42.059 0.057 0.000 0.903 336 L HN 0.301 nan 8.230 nan 0.000 0.435 337 I N 1.686 122.311 120.570 0.092 0.000 2.224 337 I HA 0.122 4.291 4.170 -0.000 0.000 0.293 337 I C -0.730 175.429 176.117 0.069 0.000 1.155 337 I CA -0.519 60.844 61.300 0.105 0.000 1.297 337 I CB -0.590 37.474 38.000 0.108 0.000 1.487 337 I HN 0.303 nan 8.210 nan 0.000 0.564 338 C N 1.003 120.339 119.300 0.061 0.000 2.481 338 C HA 0.627 5.087 4.460 -0.000 0.000 0.324 338 C C 1.272 176.281 174.990 0.032 0.000 1.170 338 C CA -0.746 58.297 59.018 0.040 0.000 1.361 338 C CB 0.670 28.429 27.740 0.032 0.000 1.977 338 C HN 0.788 nan 8.230 nan 0.000 0.459 339 G N 1.556 110.371 108.800 0.024 0.000 2.920 339 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.208 339 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.208 339 G C 0.961 175.867 174.900 0.011 0.000 1.159 339 G CA 1.005 46.114 45.100 0.015 0.000 0.784 339 G HN 0.961 nan 8.290 nan 0.000 0.535 340 D N 0.200 120.607 120.400 0.012 0.000 2.349 340 D HA -0.028 4.612 4.640 -0.000 0.000 0.215 340 D C 0.720 177.025 176.300 0.008 0.000 1.016 340 D CA -0.285 53.720 54.000 0.008 0.000 0.870 340 D CB -0.032 40.772 40.800 0.007 0.000 0.917 340 D HN -0.054 nan 8.370 nan 0.000 0.524 341 R N 1.083 121.590 120.500 0.012 0.000 2.537 341 R HA 0.134 4.474 4.340 -0.000 0.000 0.280 341 R C 0.706 177.011 176.300 0.007 0.000 1.058 341 R CA -0.333 55.775 56.100 0.012 0.000 1.057 341 R CB 0.045 30.357 30.300 0.019 0.000 0.973 341 R HN 0.342 nan 8.270 nan 0.000 0.438 342 M N 3.380 122.983 119.600 0.006 0.000 2.249 342 M HA -0.083 4.397 4.480 -0.000 0.000 0.340 342 M C -0.368 175.933 176.300 0.003 0.000 1.166 342 M CA 1.139 56.441 55.300 0.003 0.000 1.115 342 M CB 0.380 32.982 32.600 0.003 0.000 1.606 342 M HN 0.652 nan 8.290 nan 0.000 0.448 343 D N 1.751 122.151 120.400 -0.000 0.000 3.070 343 D HA -0.165 4.475 4.640 -0.000 0.000 0.210 343 D C -0.629 175.667 176.300 -0.005 0.000 1.103 343 D CA 0.673 54.672 54.000 -0.002 0.000 0.980 343 D CB -1.662 39.138 40.800 -0.001 0.000 1.100 343 D HN 0.595 nan 8.370 nan 0.000 0.423 344 L N 0.936 122.156 121.223 -0.006 0.000 2.456 344 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 344 L C 2.023 178.884 176.870 -0.015 0.000 1.189 344 L CA 0.313 55.146 54.840 -0.012 0.000 0.846 344 L CB 0.467 42.520 42.059 -0.010 0.000 1.111 344 L HN -0.051 nan 8.230 nan 0.000 0.475 345 E N 1.403 121.590 120.200 -0.023 0.000 2.112 345 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 345 E C -0.068 176.518 176.600 -0.023 0.000 0.979 345 E CA 0.963 57.349 56.400 -0.023 0.000 0.814 345 E CB 0.251 29.934 29.700 -0.029 0.000 0.762 345 E HN 0.588 nan 8.360 nan 0.000 0.460 346 E N 0.460 120.643 120.200 -0.028 0.000 3.651 346 E HA 0.083 4.433 4.350 -0.000 0.000 0.220 346 E C -2.106 174.481 176.600 -0.022 0.000 1.222 346 E CA -1.216 55.168 56.400 -0.026 0.000 1.114 346 E CB 1.231 30.911 29.700 -0.035 0.000 1.278 346 E HN 0.090 nan 8.360 nan 0.000 0.412 347 P HA -0.170 nan 4.420 nan 0.000 0.218 347 P C 0.803 178.100 177.300 -0.005 0.000 1.149 347 P CA 1.124 64.219 63.100 -0.008 0.000 0.817 347 P CB 0.433 32.130 31.700 -0.004 0.000 0.785 348 E N 0.427 120.624 120.200 -0.006 0.000 2.106 348 E HA -0.168 4.181 4.350 -0.000 0.000 0.192 348 E C 2.179 178.776 176.600 -0.005 0.000 0.984 348 E CA 0.910 57.307 56.400 -0.004 0.000 0.806 348 E CB -0.318 29.380 29.700 -0.004 0.000 0.750 348 E HN 0.288 nan 8.360 nan 0.000 0.458 349 K N 0.999 121.392 120.400 -0.012 0.000 2.097 349 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 349 K C 2.059 178.652 176.600 -0.011 0.000 1.050 349 K CA 0.891 57.169 56.287 -0.015 0.000 0.938 349 K CB 0.114 32.598 32.500 -0.027 0.000 0.718 349 K HN -0.051 nan 8.250 nan 0.000 0.442 350 V N 1.832 121.740 119.914 -0.010 0.000 2.343 350 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 350 V C 1.697 177.801 176.094 0.016 0.000 1.051 350 V CA 2.032 64.333 62.300 0.003 0.000 1.036 350 V CB -0.501 31.324 31.823 0.003 0.000 0.654 350 V HN 0.376 nan 8.190 nan 0.000 0.451 351 D N -0.069 120.339 120.400 0.012 0.000 2.133 351 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 351 D C 2.258 178.569 176.300 0.018 0.000 0.997 351 D CA 1.100 55.110 54.000 0.017 0.000 0.840 351 D CB -0.214 40.593 40.800 0.012 0.000 0.947 351 D HN 0.232 nan 8.370 nan 0.000 0.452 352 K N 0.268 120.675 120.400 0.012 0.000 2.211 352 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 352 K C 2.242 178.851 176.600 0.015 0.000 1.050 352 K CA 0.142 56.435 56.287 0.012 0.000 0.945 352 K CB -0.270 32.233 32.500 0.005 0.000 0.732 352 K HN 0.270 nan 8.250 nan 0.000 0.451 353 L N 0.407 121.640 121.223 0.017 0.000 2.156 353 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 353 L C 2.646 179.536 176.870 0.032 0.000 1.095 353 L CA 0.911 55.766 54.840 0.025 0.000 0.770 353 L CB -0.233 41.846 42.059 0.033 0.000 0.914 353 L HN 0.259 nan 8.230 nan 0.000 0.439 354 Q N 0.248 120.069 119.800 0.036 0.000 2.172 354 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 354 Q C 1.866 177.893 176.000 0.044 0.000 0.964 354 Q CA 1.125 56.953 55.803 0.043 0.000 0.855 354 Q CB 0.197 28.961 28.738 0.044 0.000 0.918 354 Q HN 0.523 nan 8.270 nan 0.000 0.444 355 E N 0.446 120.668 120.200 0.036 0.000 2.049 355 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 355 E C -0.911 175.710 176.600 0.035 0.000 1.007 355 E CA 1.595 58.018 56.400 0.037 0.000 0.809 355 E CB -0.663 29.053 29.700 0.027 0.000 0.749 355 E HN 0.480 nan 8.360 nan 0.000 0.450 356 P HA -0.123 nan 4.420 nan 0.000 0.221 356 P C 1.382 178.697 177.300 0.025 0.000 1.150 356 P CA 1.052 64.164 63.100 0.020 0.000 0.800 356 P CB -0.041 31.667 31.700 0.014 0.000 0.787 357 L N -1.161 120.083 121.223 0.035 0.000 2.046 357 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 357 L C 2.719 179.634 176.870 0.075 0.000 1.077 357 L CA 1.292 56.158 54.840 0.044 0.000 0.747 357 L CB -1.095 40.990 42.059 0.044 0.000 0.896 357 L HN -0.093 nan 8.230 nan 0.000 0.432 358 L N -0.421 120.861 121.223 0.098 0.000 2.017 358 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 358 L C 2.673 179.591 176.870 0.080 0.000 1.073 358 L CA 1.396 56.341 54.840 0.174 0.000 0.745 358 L CB -0.493 41.680 42.059 0.190 0.000 0.894 358 L HN 0.313 nan 8.230 nan 0.000 0.432 359 E N 0.178 120.389 120.200 0.018 0.000 2.058 359 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 359 E C 2.203 178.762 176.600 -0.068 0.000 0.997 359 E CA 1.297 57.667 56.400 -0.051 0.000 0.801 359 E CB -0.018 29.669 29.700 -0.021 0.000 0.746 359 E HN 0.476 nan 8.360 nan 0.000 0.450 360 A N 0.923 123.737 122.820 -0.011 0.000 1.902 360 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 360 A C 2.120 179.721 177.584 0.028 0.000 1.181 360 A CA 1.296 53.339 52.037 0.010 0.000 0.623 360 A CB -0.635 18.376 19.000 0.017 0.000 0.818 360 A HN 0.374 nan 8.150 nan 0.000 0.443 361 L N -0.160 121.090 121.223 0.044 0.000 2.056 361 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 361 L C 2.438 179.303 176.870 -0.009 0.000 1.078 361 L CA 2.376 57.284 54.840 0.113 0.000 0.749 361 L CB -0.649 41.569 42.059 0.264 0.000 0.901 361 L HN 0.473 nan 8.230 nan 0.000 0.433 362 R N -0.847 119.379 120.500 -0.457 0.000 2.073 362 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 362 R C 2.333 178.447 176.300 -0.310 0.000 1.134 362 R CA 1.916 57.492 56.100 -0.873 0.000 0.952 362 R CB -0.507 28.945 30.300 -1.414 0.000 0.850 362 R HN 0.430 nan 8.270 nan 0.000 0.433 363 L N 0.103 121.219 121.223 -0.179 0.000 2.012 363 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 363 L C 2.094 178.956 176.870 -0.013 0.000 1.073 363 L CA 1.856 56.651 54.840 -0.075 0.000 0.748 363 L CB -0.791 41.249 42.059 -0.031 0.000 0.891 363 L HN 0.247 nan 8.230 nan 0.000 0.431 364 Y N 0.014 120.277 120.300 -0.062 0.000 2.145 364 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 364 Y C 2.396 178.289 175.900 -0.010 0.000 1.145 364 Y CA 2.043 60.129 58.100 -0.023 0.000 1.148 364 Y CB -0.500 37.958 38.460 -0.004 0.000 0.981 364 Y HN 0.277 nan 8.280 nan 0.000 0.507 365 A N 0.431 123.327 122.820 0.127 0.000 1.898 365 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 365 A C 2.256 179.834 177.584 -0.009 0.000 1.181 365 A CA 1.746 53.841 52.037 0.097 0.000 0.620 365 A CB -0.570 18.546 19.000 0.193 0.000 0.819 365 A HN 0.529 nan 8.150 nan 0.000 0.442 366 R N -1.096 119.387 120.500 -0.030 0.000 2.115 366 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 366 R C 2.469 178.726 176.300 -0.072 0.000 1.100 366 R CA 1.339 57.418 56.100 -0.035 0.000 0.980 366 R CB -0.238 30.037 30.300 -0.042 0.000 0.875 366 R HN 0.599 nan 8.270 nan 0.000 0.445 367 R N 0.953 121.380 120.500 -0.120 0.000 2.075 367 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 367 R C 2.250 178.446 176.300 -0.173 0.000 1.126 367 R CA 1.458 57.472 56.100 -0.143 0.000 0.963 367 R CB -0.059 30.139 30.300 -0.169 0.000 0.858 367 R HN 0.031 nan 8.270 nan 0.000 0.435 368 R N -0.054 120.293 120.500 -0.254 0.000 2.090 368 R HA 0.028 4.368 4.340 -0.000 0.000 0.228 368 R C 0.283 176.517 176.300 -0.110 0.000 1.110 368 R CA 1.137 57.098 56.100 -0.232 0.000 0.973 368 R CB 0.298 30.402 30.300 -0.326 0.000 0.869 368 R HN 0.066 nan 8.270 nan 0.000 0.440 369 R N -0.085 120.371 120.500 -0.074 0.000 2.644 369 R HA 0.207 4.547 4.340 -0.000 0.000 0.271 369 R C -2.203 174.085 176.300 -0.020 0.000 1.687 369 R CA -1.416 54.664 56.100 -0.033 0.000 1.655 369 R CB 1.687 31.983 30.300 -0.008 0.000 1.285 369 R HN 0.200 nan 8.270 nan 0.000 0.643 370 P HA -0.138 nan 4.420 nan 0.000 0.223 370 P C 1.102 178.396 177.300 -0.011 0.000 1.151 370 P CA 1.151 64.239 63.100 -0.020 0.000 0.787 370 P CB 0.338 32.022 31.700 -0.027 0.000 0.788 371 S N -1.800 113.891 115.700 -0.015 0.000 2.593 371 S HA 0.042 4.512 4.470 -0.000 0.000 0.217 371 S C 0.931 175.518 174.600 -0.022 0.000 0.966 371 S CA -0.110 58.079 58.200 -0.019 0.000 0.914 371 S CB -0.684 62.503 63.200 -0.022 0.000 0.776 371 S HN 0.168 nan 8.310 nan 0.000 0.523 372 Q N 1.603 121.401 119.800 -0.004 0.000 2.849 372 Q HA 0.281 4.621 4.340 -0.000 0.000 0.289 372 Q C -2.182 173.855 176.000 0.062 0.000 1.012 372 Q CA -1.863 53.945 55.803 0.008 0.000 0.899 372 Q CB 1.501 30.250 28.738 0.017 0.000 1.235 372 Q HN 0.373 nan 8.270 nan 0.000 0.457 373 P HA -0.159 nan 4.420 nan 0.000 0.237 373 P C 0.282 177.782 177.300 0.333 0.000 1.178 373 P CA 0.991 64.189 63.100 0.164 0.000 0.766 373 P CB 0.121 31.908 31.700 0.145 0.000 0.876 374 Y N -1.714 118.617 120.300 0.051 0.000 2.490 374 Y HA 0.068 4.618 4.550 -0.000 0.000 0.281 374 Y C 2.403 178.338 175.900 0.057 0.000 1.174 374 Y CA -0.738 57.392 58.100 0.051 0.000 1.295 374 Y CB -0.069 38.407 38.460 0.027 0.000 1.062 374 Y HN -0.126 nan 8.280 nan 0.000 0.522 375 M N 0.027 119.759 119.600 0.220 0.000 2.086 375 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 375 M C 1.949 178.350 176.300 0.169 0.000 1.067 375 M CA 1.530 56.925 55.300 0.158 0.000 1.116 375 M CB -1.159 31.525 32.600 0.140 0.000 1.348 375 M HN 0.383 nan 8.290 nan 0.000 0.407 376 F N 1.987 121.971 119.950 0.057 0.000 2.069 376 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 376 F C -0.770 175.039 175.800 0.015 0.000 1.113 376 F CA 1.785 59.808 58.000 0.038 0.000 1.214 376 F CB -1.489 37.535 39.000 0.039 0.000 0.978 376 F HN 0.172 nan 8.300 nan 0.000 0.474 377 P HA -0.167 nan 4.420 nan 0.000 0.218 377 P C 1.154 178.328 177.300 -0.209 0.000 1.149 377 P CA 1.694 64.617 63.100 -0.296 0.000 0.817 377 P CB -0.269 31.307 31.700 -0.207 0.000 0.785 378 R N -0.739 119.704 120.500 -0.096 0.000 2.081 378 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 378 R C 2.709 178.965 176.300 -0.073 0.000 1.131 378 R CA 1.524 57.591 56.100 -0.056 0.000 0.960 378 R CB -0.726 29.579 30.300 0.008 0.000 0.856 378 R HN 0.208 nan 8.270 nan 0.000 0.436 379 M N 0.430 119.983 119.600 -0.078 0.000 2.080 379 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 379 M C 2.213 178.443 176.300 -0.117 0.000 1.068 379 M CA 1.715 56.973 55.300 -0.070 0.000 1.109 379 M CB -0.321 32.266 32.600 -0.021 0.000 1.342 379 M HN 0.150 nan 8.290 nan 0.000 0.405 380 L N -0.585 120.490 121.223 -0.248 0.000 2.083 380 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 380 L C 2.491 179.282 176.870 -0.131 0.000 1.083 380 L CA 1.179 55.877 54.840 -0.236 0.000 0.752 380 L CB -0.527 41.297 42.059 -0.393 0.000 0.899 380 L HN 0.404 nan 8.230 nan 0.000 0.433 381 M N -0.756 118.772 119.600 -0.119 0.000 2.374 381 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 381 M C 1.920 178.216 176.300 -0.006 0.000 1.067 381 M CA 1.104 56.368 55.300 -0.060 0.000 1.103 381 M CB -0.138 32.426 32.600 -0.059 0.000 1.402 381 M HN 0.047 nan 8.290 nan 0.000 0.444 382 K N 0.649 121.056 120.400 0.011 0.000 2.283 382 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 382 K C 1.597 178.260 176.600 0.106 0.000 1.048 382 K CA 1.107 57.456 56.287 0.104 0.000 0.948 382 K CB -0.470 32.094 32.500 0.106 0.000 0.742 382 K HN 0.451 nan 8.250 nan 0.000 0.458 383 I N 0.805 121.394 120.570 0.030 0.000 2.315 383 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 383 I C 1.901 178.018 176.117 -0.001 0.000 1.117 383 I CA 1.206 62.513 61.300 0.011 0.000 1.404 383 I CB -0.534 37.460 38.000 -0.011 0.000 1.071 383 I HN 0.096 nan 8.210 nan 0.000 0.419 384 T N 0.105 114.658 114.554 -0.001 0.000 2.746 384 T HA -0.177 4.172 4.350 -0.000 0.000 0.267 384 T C 1.493 176.189 174.700 -0.006 0.000 1.039 384 T CA 1.560 63.656 62.100 -0.006 0.000 1.142 384 T CB -0.327 68.537 68.868 -0.006 0.000 0.866 384 T HN 0.303 nan 8.240 nan 0.000 0.444 385 D N 1.152 121.570 120.400 0.030 0.000 2.097 385 D HA -0.016 4.624 4.640 -0.000 0.000 0.195 385 D C 2.158 178.372 176.300 -0.144 0.000 0.989 385 D CA 0.706 54.723 54.000 0.028 0.000 0.827 385 D CB -0.493 40.452 40.800 0.242 0.000 0.966 385 D HN 0.286 nan 8.370 nan 0.000 0.456 386 L N 0.395 121.519 121.223 -0.165 0.000 2.042 386 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 386 L C 2.626 179.390 176.870 -0.177 0.000 1.076 386 L CA 1.164 55.828 54.840 -0.294 0.000 0.749 386 L CB -0.162 41.806 42.059 -0.150 0.000 0.893 386 L HN -0.023 nan 8.230 nan 0.000 0.432 387 R N -0.514 119.928 120.500 -0.095 0.000 2.096 387 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 387 R C 2.316 178.577 176.300 -0.065 0.000 1.127 387 R CA 1.260 57.322 56.100 -0.063 0.000 0.968 387 R CB -0.676 29.602 30.300 -0.036 0.000 0.861 387 R HN 0.445 nan 8.270 nan 0.000 0.440 388 G N 1.333 110.091 108.800 -0.069 0.000 2.422 388 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 388 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 388 G C 1.389 176.247 174.900 -0.070 0.000 1.146 388 G CA 0.366 45.433 45.100 -0.055 0.000 0.769 388 G HN 0.078 nan 8.290 nan 0.000 0.547 389 I N 2.283 122.773 120.570 -0.133 0.000 2.315 389 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 389 I C 3.138 179.214 176.117 -0.068 0.000 1.117 389 I CA 1.755 62.978 61.300 -0.128 0.000 1.404 389 I CB -1.112 36.709 38.000 -0.298 0.000 1.071 389 I HN 0.350 nan 8.210 nan 0.000 0.419 390 S N -0.024 115.627 115.700 -0.082 0.000 2.383 390 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 390 S C 2.005 176.591 174.600 -0.023 0.000 1.026 390 S CA 1.631 59.807 58.200 -0.041 0.000 0.981 390 S CB -0.987 62.187 63.200 -0.045 0.000 0.818 390 S HN 0.375 nan 8.310 nan 0.000 0.472 391 T N 2.485 117.024 114.554 -0.026 0.000 2.720 391 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 391 T C 1.765 176.460 174.700 -0.009 0.000 1.037 391 T CA 1.690 63.781 62.100 -0.016 0.000 1.144 391 T CB -0.316 68.542 68.868 -0.016 0.000 0.864 391 T HN 0.526 nan 8.240 nan 0.000 0.444 392 K N 0.439 120.835 120.400 -0.006 0.000 2.097 392 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 392 K C 2.618 179.226 176.600 0.014 0.000 1.050 392 K CA 1.075 57.366 56.287 0.008 0.000 0.938 392 K CB -0.396 32.115 32.500 0.019 0.000 0.718 392 K HN 0.374 nan 8.250 nan 0.000 0.442 393 G N 1.156 109.966 108.800 0.017 0.000 2.422 393 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 393 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 393 G C 1.607 176.500 174.900 -0.012 0.000 1.146 393 G CA 0.875 45.979 45.100 0.007 0.000 0.769 393 G HN 0.342 nan 8.290 nan 0.000 0.547 394 A N 0.896 123.711 122.820 -0.008 0.000 1.933 394 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 394 A C 2.152 179.726 177.584 -0.016 0.000 1.175 394 A CA 1.869 53.901 52.037 -0.009 0.000 0.628 394 A CB -0.314 18.682 19.000 -0.006 0.000 0.814 394 A HN 0.468 nan 8.150 nan 0.000 0.444 395 E N -0.883 119.308 120.200 -0.015 0.000 2.072 395 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 395 E C 2.256 178.837 176.600 -0.031 0.000 0.985 395 E CA 1.159 57.548 56.400 -0.019 0.000 0.801 395 E CB -0.141 29.552 29.700 -0.012 0.000 0.750 395 E HN 0.463 nan 8.360 nan 0.000 0.452 396 R N 1.476 121.956 120.500 -0.034 0.000 2.081 396 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 396 R C 2.015 178.261 176.300 -0.089 0.000 1.131 396 R CA 1.649 57.713 56.100 -0.061 0.000 0.960 396 R CB -0.760 29.504 30.300 -0.059 0.000 0.856 396 R HN 0.156 nan 8.270 nan 0.000 0.436 397 A N 0.449 123.227 122.820 -0.070 0.000 1.948 397 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 397 A C 2.298 179.834 177.584 -0.081 0.000 1.177 397 A CA 1.843 53.837 52.037 -0.071 0.000 0.636 397 A CB -0.651 18.335 19.000 -0.022 0.000 0.815 397 A HN 0.400 nan 8.150 nan 0.000 0.449 398 I N 0.109 120.643 120.570 -0.060 0.000 2.179 398 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 398 I C 2.847 178.919 176.117 -0.075 0.000 1.088 398 I CA 1.871 63.138 61.300 -0.056 0.000 1.357 398 I CB -0.525 37.453 38.000 -0.038 0.000 1.051 398 I HN 0.547 nan 8.210 nan 0.000 0.409 399 T N -0.534 113.971 114.554 -0.083 0.000 2.857 399 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 399 T C 1.851 176.467 174.700 -0.140 0.000 1.048 399 T CA 0.597 62.640 62.100 -0.094 0.000 1.139 399 T CB -0.572 68.247 68.868 -0.081 0.000 0.874 399 T HN 0.159 nan 8.240 nan 0.000 0.455 400 L N 1.158 122.267 121.223 -0.190 0.000 2.131 400 L HA 0.106 4.446 4.340 -0.000 0.000 0.210 400 L C 2.433 179.123 176.870 -0.301 0.000 1.092 400 L CA 1.597 56.256 54.840 -0.301 0.000 0.759 400 L CB -0.711 41.112 42.059 -0.393 0.000 0.903 400 L HN 0.161 nan 8.230 nan 0.000 0.435 401 K N -1.191 119.084 120.400 -0.208 0.000 2.152 401 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 401 K C 1.959 178.479 176.600 -0.134 0.000 1.048 401 K CA 1.917 58.110 56.287 -0.156 0.000 0.933 401 K CB -0.216 32.231 32.500 -0.088 0.000 0.721 401 K HN 0.387 nan 8.250 nan 0.000 0.447 402 M N -0.096 119.431 119.600 -0.122 0.000 2.476 402 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 402 M C 1.114 177.349 176.300 -0.108 0.000 1.079 402 M CA 1.343 56.586 55.300 -0.094 0.000 1.104 402 M CB 0.108 32.662 32.600 -0.077 0.000 1.409 402 M HN 0.111 nan 8.290 nan 0.000 0.467 403 E N 0.625 120.730 120.200 -0.158 0.000 2.415 403 E HA 0.154 4.504 4.350 -0.000 0.000 0.197 403 E C 0.498 176.987 176.600 -0.185 0.000 1.007 403 E CA 0.025 56.327 56.400 -0.164 0.000 0.890 403 E CB 0.391 29.972 29.700 -0.199 0.000 0.891 403 E HN 0.515 nan 8.360 nan 0.000 0.496 404 I N -1.764 118.672 120.570 -0.223 0.000 2.498 404 I HA 0.328 4.498 4.170 -0.000 0.000 0.301 404 I C -1.789 174.285 176.117 -0.071 0.000 0.984 404 I CA -2.207 58.978 61.300 -0.192 0.000 1.204 404 I CB 1.285 39.092 38.000 -0.322 0.000 1.362 404 I HN -0.246 nan 8.210 nan 0.000 0.471 405 P HA 0.124 nan 4.420 nan 0.000 0.225 405 P C 0.568 177.883 177.300 0.025 0.000 1.156 405 P CA 0.749 63.855 63.100 0.009 0.000 0.787 405 P CB 0.319 32.035 31.700 0.027 0.000 0.802 406 G N 0.150 108.982 108.800 0.053 0.000 3.222 406 G HA2 0.547 4.507 3.960 -0.000 0.000 0.263 406 G HA3 0.547 4.507 3.960 -0.000 0.000 0.263 406 G C -2.967 171.973 174.900 0.067 0.000 1.312 406 G CA -1.129 44.004 45.100 0.054 0.000 0.934 406 G HN -0.108 nan 8.290 nan 0.000 0.577 407 P HA 0.272 nan 4.420 nan 0.000 0.276 407 P C -0.075 177.310 177.300 0.141 0.000 1.244 407 P CA -0.247 62.899 63.100 0.077 0.000 0.801 407 P CB 0.970 32.704 31.700 0.057 0.000 1.006 408 M N 1.526 121.218 119.600 0.153 0.000 2.232 408 M HA 0.156 4.636 4.480 -0.000 0.000 0.321 408 M C -1.879 174.509 176.300 0.146 0.000 1.101 408 M CA -1.170 54.275 55.300 0.241 0.000 1.181 408 M CB -0.551 32.188 32.600 0.231 0.000 1.432 408 M HN 0.217 nan 8.290 nan 0.000 0.457 409 P HA -0.015 nan 4.420 nan 0.000 0.266 409 P C -2.031 175.294 177.300 0.042 0.000 1.193 409 P CA -0.735 62.392 63.100 0.045 0.000 0.770 409 P CB -0.141 31.551 31.700 -0.013 0.000 0.836 410 P HA -0.125 nan 4.420 nan 0.000 0.216 410 P C 1.349 178.662 177.300 0.022 0.000 1.150 410 P CA 1.600 64.715 63.100 0.025 0.000 0.837 410 P CB -0.055 31.656 31.700 0.018 0.000 0.786 411 L N -1.263 119.968 121.223 0.014 0.000 2.217 411 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 411 L C 2.708 179.589 176.870 0.018 0.000 1.107 411 L CA 0.923 55.770 54.840 0.013 0.000 0.783 411 L CB -0.691 41.371 42.059 0.004 0.000 0.919 411 L HN -0.116 nan 8.230 nan 0.000 0.442 412 I N -0.243 120.341 120.570 0.024 0.000 2.252 412 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 412 I C 2.701 178.847 176.117 0.047 0.000 1.102 412 I CA 1.238 62.564 61.300 0.042 0.000 1.385 412 I CB -0.232 37.813 38.000 0.074 0.000 1.064 412 I HN 0.201 nan 8.210 nan 0.000 0.414 413 R N 0.416 120.945 120.500 0.048 0.000 2.096 413 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 413 R C 2.192 178.509 176.300 0.029 0.000 1.127 413 R CA 0.980 57.104 56.100 0.040 0.000 0.968 413 R CB -0.256 30.067 30.300 0.038 0.000 0.861 413 R HN 0.334 nan 8.270 nan 0.000 0.440 414 E N 0.812 121.028 120.200 0.026 0.000 2.085 414 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 414 E C 1.884 178.499 176.600 0.024 0.000 0.994 414 E CA 1.344 57.758 56.400 0.023 0.000 0.801 414 E CB -0.207 29.507 29.700 0.023 0.000 0.743 414 E HN 0.361 nan 8.360 nan 0.000 0.453 415 M N 0.161 119.775 119.600 0.024 0.000 2.159 415 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 415 M C 1.903 178.215 176.300 0.020 0.000 1.063 415 M CA 1.280 56.593 55.300 0.022 0.000 1.110 415 M CB 0.073 32.685 32.600 0.020 0.000 1.374 415 M HN 0.022 nan 8.290 nan 0.000 0.411 416 L N -0.413 120.823 121.223 0.022 0.000 2.418 416 L HA 0.079 4.419 4.340 -0.000 0.000 0.218 416 L C 1.348 178.227 176.870 0.014 0.000 1.125 416 L CA -0.003 54.848 54.840 0.018 0.000 0.835 416 L CB -0.375 41.697 42.059 0.022 0.000 0.953 416 L HN 0.382 nan 8.230 nan 0.000 0.454 417 E N 0.000 120.209 120.200 0.016 0.000 2.725 417 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 417 E CA 0.000 56.407 56.400 0.013 0.000 0.976 417 E CB 0.000 29.708 29.700 0.013 0.000 0.812 417 E HN 0.000 nan 8.360 nan 0.000 0.440