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 3dzx_1_A DATA FIRST_RESID 184 DATA SEQUENCE TRLEKFRQLL SSQNTDLDEL RKCSWPGVPR EVRPITWRLL SGYLPANXXX DATA SEQUENCE XXXTLQRKRE EYFGFIEQYY XXXXXXXXXX XXXXXXXXXX XXXXXXPLFQ DATA SEQUENCE QPLVQEIFER ILFIWAIRHP ASXXXXGIND LVTPFFVVFL SEYVEEDVEN DATA SEQUENCE FDVTNLSQDM LRSIEADSFW CMSKLLDGIQ DNYTFAQPGI QKKVKALEEL DATA SEQUENCE VSRIDEQVHN HFRRYEVEYL QFAFRWMNNL LMRELPLRCT IRLWDTYQSE DATA SEQUENCE PXXXSHFHLY VCAAFLIKWR KEILDEEDFQ GLLMLLQNLP TIHWGNEEIG DATA SEQUENCE LLLAEAYRLK YMFADAP 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 184 T HA 0.000 nan 4.350 nan 0.000 0.228 184 T C 0.000 174.745 174.700 0.075 0.000 1.109 184 T CA 0.000 62.127 62.100 0.045 0.000 1.349 184 T CB 0.000 68.888 68.868 0.034 0.000 0.612 185 R N 0.509 121.063 120.500 0.089 0.000 2.080 185 R HA 0.079 4.419 4.340 0.001 0.000 0.236 185 R C 2.397 178.844 176.300 0.245 0.000 1.137 185 R CA 1.958 58.154 56.100 0.160 0.000 0.943 185 R CB -1.176 29.205 30.300 0.135 0.000 0.846 185 R HN 0.641 nan 8.270 nan 0.000 0.431 186 L N 1.182 122.489 121.223 0.140 0.000 2.079 186 L HA -0.075 4.266 4.340 0.001 0.000 0.210 186 L C 2.169 179.134 176.870 0.158 0.000 1.081 186 L CA 2.144 57.056 54.840 0.121 0.000 0.752 186 L CB -0.641 41.438 42.059 0.033 0.000 0.896 186 L HN 0.416 nan 8.230 nan 0.000 0.433 187 E N -0.352 119.916 120.200 0.113 0.000 2.077 187 E HA -0.235 4.116 4.350 0.001 0.000 0.193 187 E C 2.315 178.971 176.600 0.093 0.000 0.989 187 E CA 1.610 58.062 56.400 0.086 0.000 0.800 187 E CB -0.261 29.471 29.700 0.054 0.000 0.746 187 E HN 0.612 nan 8.360 nan 0.000 0.452 188 K N 0.916 121.374 120.400 0.097 0.000 2.032 188 K HA -0.197 4.124 4.320 0.001 0.000 0.209 188 K C 1.741 178.345 176.600 0.007 0.000 1.048 188 K CA 1.833 58.138 56.287 0.030 0.000 0.927 188 K CB -1.412 31.087 32.500 -0.003 0.000 0.712 188 K HN 0.064 nan 8.250 nan 0.000 0.441 189 F N 0.686 120.652 119.950 0.027 0.000 2.095 189 F HA -0.107 4.421 4.527 0.001 0.000 0.298 189 F C 2.790 178.607 175.800 0.029 0.000 1.104 189 F CA 1.947 59.968 58.000 0.034 0.000 1.232 189 F CB -0.073 38.950 39.000 0.038 0.000 0.987 189 F HN 0.098 nan 8.300 nan 0.000 0.475 190 R N -0.190 120.435 120.500 0.208 0.000 2.120 190 R HA -0.225 4.116 4.340 0.001 0.000 0.234 190 R C 2.190 178.533 176.300 0.072 0.000 1.123 190 R CA 1.558 57.729 56.100 0.119 0.000 0.975 190 R CB -0.486 29.866 30.300 0.087 0.000 0.866 190 R HN 0.421 nan 8.270 nan 0.000 0.446 191 Q N 1.026 120.857 119.800 0.052 0.000 2.020 191 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 191 Q C 2.036 178.043 176.000 0.010 0.000 0.982 191 Q CA 1.466 57.282 55.803 0.022 0.000 0.838 191 Q CB -0.111 28.631 28.738 0.007 0.000 0.899 191 Q HN 0.337 nan 8.270 nan 0.000 0.423 192 L N 0.301 121.518 121.223 -0.011 0.000 2.042 192 L HA -0.211 4.130 4.340 0.001 0.000 0.210 192 L C 2.262 179.144 176.870 0.020 0.000 1.076 192 L CA 1.001 55.826 54.840 -0.024 0.000 0.749 192 L CB -0.283 41.716 42.059 -0.101 0.000 0.893 192 L HN 0.339 nan 8.230 nan 0.000 0.432 193 L N -0.929 120.328 121.223 0.057 0.000 2.591 193 L HA -0.007 4.334 4.340 0.001 0.000 0.228 193 L C 2.136 179.039 176.870 0.055 0.000 1.133 193 L CA 0.397 55.283 54.840 0.076 0.000 0.880 193 L CB -0.150 41.981 42.059 0.121 0.000 1.033 193 L HN 0.262 nan 8.230 nan 0.000 0.450 194 S N -2.934 112.790 115.700 0.041 0.000 2.524 194 S HA 0.147 4.618 4.470 0.001 0.000 0.215 194 S C 0.833 175.447 174.600 0.023 0.000 0.986 194 S CA -0.580 57.639 58.200 0.032 0.000 0.911 194 S CB 0.016 63.233 63.200 0.029 0.000 0.805 194 S HN 0.193 nan 8.310 nan 0.000 0.501 195 S N 2.315 118.027 115.700 0.020 0.000 2.576 195 S HA 0.180 4.651 4.470 0.001 0.000 0.276 195 S C 0.986 175.596 174.600 0.015 0.000 1.339 195 S CA -0.651 57.558 58.200 0.014 0.000 1.039 195 S CB 1.134 64.340 63.200 0.010 0.000 0.902 195 S HN 0.491 nan 8.310 nan 0.000 0.516 196 Q N 1.387 121.193 119.800 0.011 0.000 2.124 196 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 196 Q C -0.471 175.535 176.000 0.010 0.000 0.977 196 Q CA 1.152 56.961 55.803 0.010 0.000 0.850 196 Q CB 0.056 28.798 28.738 0.007 0.000 0.901 196 Q HN 0.592 nan 8.270 nan 0.000 0.429 197 N N 0.956 119.662 118.700 0.009 0.000 2.392 197 N HA 0.202 4.943 4.740 0.001 0.000 0.283 197 N C -1.443 174.074 175.510 0.012 0.000 1.003 197 N CA -0.106 52.950 53.050 0.009 0.000 0.892 197 N CB 1.985 40.475 38.487 0.006 0.000 1.193 197 N HN -0.075 nan 8.380 nan 0.000 0.487 198 T N 0.616 115.180 114.554 0.017 0.000 2.767 198 T HA 0.059 4.410 4.350 0.001 0.000 0.288 198 T C -0.074 174.635 174.700 0.015 0.000 0.963 198 T CA -0.370 61.742 62.100 0.020 0.000 1.019 198 T CB 0.865 69.755 68.868 0.036 0.000 0.923 198 T HN 0.260 nan 8.240 nan 0.000 0.468 199 D N 3.963 124.366 120.400 0.004 0.000 2.455 199 D HA 0.026 4.667 4.640 0.001 0.000 0.234 199 D C 1.209 177.513 176.300 0.005 0.000 1.224 199 D CA -0.553 53.447 54.000 0.000 0.000 0.999 199 D CB 0.136 40.929 40.800 -0.012 0.000 1.072 199 D HN 0.230 nan 8.370 nan 0.000 0.514 200 L N 4.452 125.688 121.223 0.021 0.000 1.997 200 L HA -0.263 4.078 4.340 0.001 0.000 0.216 200 L C 2.212 179.101 176.870 0.031 0.000 1.074 200 L CA 2.855 57.716 54.840 0.036 0.000 0.763 200 L CB -1.070 41.014 42.059 0.042 0.000 0.890 200 L HN 0.564 nan 8.230 nan 0.000 0.434 201 D N -1.916 118.496 120.400 0.020 0.000 2.149 201 D HA -0.260 4.381 4.640 0.001 0.000 0.198 201 D C 2.000 178.302 176.300 0.003 0.000 0.990 201 D CA 1.400 55.409 54.000 0.015 0.000 0.839 201 D CB -0.401 40.403 40.800 0.006 0.000 0.948 201 D HN 0.557 nan 8.370 nan 0.000 0.460 202 E N -0.727 119.464 120.200 -0.014 0.000 2.046 202 E HA -0.006 4.345 4.350 0.001 0.000 0.190 202 E C 1.978 178.540 176.600 -0.064 0.000 0.982 202 E CA 0.493 56.867 56.400 -0.042 0.000 0.800 202 E CB -0.345 29.321 29.700 -0.057 0.000 0.756 202 E HN 0.409 nan 8.360 nan 0.000 0.449 203 L N 0.949 122.140 121.223 -0.054 0.000 2.013 203 L HA -0.211 4.130 4.340 0.001 0.000 0.212 203 L C 2.241 179.137 176.870 0.043 0.000 1.073 203 L CA 1.920 56.729 54.840 -0.052 0.000 0.753 203 L CB -0.364 41.715 42.059 0.032 0.000 0.890 203 L HN 0.053 nan 8.230 nan 0.000 0.432 204 R N -1.100 119.445 120.500 0.075 0.000 2.083 204 R HA -0.194 4.147 4.340 0.001 0.000 0.237 204 R C 2.481 178.871 176.300 0.150 0.000 1.137 204 R CA 1.875 58.051 56.100 0.127 0.000 0.951 204 R CB -0.387 29.977 30.300 0.107 0.000 0.851 204 R HN 0.169 nan 8.270 nan 0.000 0.434 205 K N -0.270 120.177 120.400 0.078 0.000 2.097 205 K HA -0.085 4.236 4.320 0.001 0.000 0.205 205 K C 2.090 178.748 176.600 0.096 0.000 1.050 205 K CA 1.345 57.670 56.287 0.064 0.000 0.938 205 K CB -0.542 31.953 32.500 -0.010 0.000 0.718 205 K HN 0.425 nan 8.250 nan 0.000 0.442 206 C N 0.201 119.519 119.300 0.031 0.000 2.432 206 C HA 0.043 4.504 4.460 0.001 0.000 0.280 206 C C 2.751 177.916 174.990 0.292 0.000 1.353 206 C CA 1.020 60.046 59.018 0.014 0.000 1.766 206 C CB -0.774 26.725 27.740 -0.402 0.000 1.924 206 C HN 0.533 nan 8.230 nan 0.000 0.509 207 S N -1.438 114.468 115.700 0.343 0.000 2.486 207 S HA -0.075 4.396 4.470 0.001 0.000 0.220 207 S C 1.286 176.062 174.600 0.293 0.000 1.011 207 S CA -0.020 58.434 58.200 0.425 0.000 0.921 207 S CB -0.291 63.139 63.200 0.383 0.000 0.785 207 S HN 0.792 nan 8.310 nan 0.000 0.517 208 W N 3.832 125.208 121.300 0.125 0.000 2.305 208 W HA -0.128 4.533 4.660 0.001 0.000 0.308 208 W C -1.401 175.172 176.519 0.090 0.000 1.226 208 W CA 1.532 58.929 57.345 0.087 0.000 1.253 208 W CB -0.730 28.747 29.460 0.029 0.000 1.146 208 W HN 0.231 nan 8.180 nan 0.000 0.507 209 P HA 0.281 nan 4.420 nan 0.000 0.257 209 P C -0.272 177.094 177.300 0.110 0.000 1.325 209 P CA 1.171 64.407 63.100 0.227 0.000 0.850 209 P CB 0.173 32.020 31.700 0.244 0.000 1.324 210 G N -1.114 107.743 108.800 0.096 0.000 2.742 210 G HA2 -0.007 3.953 3.960 0.001 0.000 0.686 210 G HA3 -0.007 3.953 3.960 0.001 0.000 0.686 210 G C -1.362 173.564 174.900 0.043 0.000 1.220 210 G CA -0.910 44.220 45.100 0.050 0.000 0.783 210 G HN -0.032 nan 8.290 nan 0.000 0.646 211 V N 3.603 123.494 119.914 -0.038 0.000 2.394 211 V HA 0.522 4.643 4.120 0.001 0.000 0.282 211 V C -1.576 174.311 176.094 -0.344 0.000 1.031 211 V CA -1.427 60.699 62.300 -0.291 0.000 0.881 211 V CB 1.736 33.494 31.823 -0.109 0.000 0.982 211 V HN 0.693 nan 8.190 nan 0.000 0.451 212 P HA 0.008 nan 4.420 nan 0.000 0.264 212 P C 0.993 178.130 177.300 -0.272 0.000 1.183 212 P CA 0.117 63.023 63.100 -0.324 0.000 0.763 212 P CB 0.466 31.971 31.700 -0.324 0.000 0.807 213 R N 2.907 123.289 120.500 -0.198 0.000 2.127 213 R HA -0.192 4.148 4.340 0.001 0.000 0.238 213 R C 1.540 177.726 176.300 -0.190 0.000 1.134 213 R CA 1.984 57.966 56.100 -0.196 0.000 0.975 213 R CB -1.343 28.863 30.300 -0.157 0.000 0.865 213 R HN 0.594 nan 8.270 nan 0.000 0.447 214 E N -0.083 120.023 120.200 -0.157 0.000 2.204 214 E HA -0.084 4.267 4.350 0.001 0.000 0.194 214 E C 1.695 178.225 176.600 -0.117 0.000 0.989 214 E CA 1.569 57.895 56.400 -0.123 0.000 0.824 214 E CB 0.088 29.736 29.700 -0.088 0.000 0.756 214 E HN 0.552 nan 8.360 nan 0.000 0.477 215 V N -2.300 117.530 119.914 -0.140 0.000 3.276 215 V HA 0.332 4.453 4.120 0.001 0.000 0.319 215 V C 1.606 177.646 176.094 -0.090 0.000 1.427 215 V CA -0.264 61.986 62.300 -0.084 0.000 1.102 215 V CB 0.388 32.193 31.823 -0.030 0.000 1.020 215 V HN 0.001 nan 8.190 nan 0.000 0.456 216 R N 1.456 121.845 120.500 -0.185 0.000 2.075 216 R HA 0.021 4.362 4.340 0.001 0.000 0.232 216 R C -0.427 175.732 176.300 -0.235 0.000 1.126 216 R CA 2.092 58.035 56.100 -0.261 0.000 0.963 216 R CB -1.113 28.901 30.300 -0.476 0.000 0.858 216 R HN 0.491 nan 8.270 nan 0.000 0.435 217 P HA -0.182 nan 4.420 nan 0.000 0.213 217 P C 1.406 178.874 177.300 0.279 0.000 1.170 217 P CA 1.267 64.396 63.100 0.048 0.000 0.898 217 P CB -0.145 31.592 31.700 0.061 0.000 0.787 218 I N -1.243 119.431 120.570 0.173 0.000 2.361 218 I HA -0.223 3.948 4.170 0.001 0.000 0.251 218 I C 1.543 177.819 176.117 0.266 0.000 1.133 218 I CA 1.669 63.089 61.300 0.199 0.000 1.413 218 I CB -0.383 37.689 38.000 0.121 0.000 1.073 218 I HN -0.028 nan 8.210 nan 0.000 0.424 219 T N 0.021 114.741 114.554 0.277 0.000 2.746 219 T HA -0.196 4.155 4.350 0.001 0.000 0.267 219 T C 1.253 176.250 174.700 0.496 0.000 1.039 219 T CA 1.539 63.856 62.100 0.363 0.000 1.142 219 T CB -0.391 68.699 68.868 0.370 0.000 0.866 219 T HN 0.456 nan 8.240 nan 0.000 0.444 220 W N 2.112 123.553 121.300 0.235 0.000 2.388 220 W HA 0.090 4.750 4.660 0.001 0.000 0.294 220 W C 2.461 179.214 176.519 0.390 0.000 1.212 220 W CA -0.010 57.515 57.345 0.300 0.000 1.271 220 W CB -0.673 28.959 29.460 0.288 0.000 1.126 220 W HN 0.208 nan 8.180 nan 0.000 0.535 221 R N -0.280 120.609 120.500 0.649 0.000 2.096 221 R HA -0.125 4.216 4.340 0.001 0.000 0.235 221 R C 2.132 178.643 176.300 0.351 0.000 1.127 221 R CA 1.389 57.809 56.100 0.534 0.000 0.968 221 R CB -0.897 29.637 30.300 0.391 0.000 0.861 221 R HN 0.246 nan 8.270 nan 0.000 0.440 222 L N 0.349 121.744 121.223 0.288 0.000 2.023 222 L HA -0.124 4.217 4.340 0.001 0.000 0.205 222 L C 2.368 179.354 176.870 0.194 0.000 1.073 222 L CA 1.019 55.979 54.840 0.199 0.000 0.745 222 L CB -0.345 41.819 42.059 0.176 0.000 0.900 222 L HN 0.160 nan 8.230 nan 0.000 0.435 223 L N -0.337 121.018 121.223 0.221 0.000 2.079 223 L HA -0.203 4.137 4.340 0.001 0.000 0.210 223 L C 2.807 179.759 176.870 0.136 0.000 1.081 223 L CA 1.560 56.498 54.840 0.163 0.000 0.752 223 L CB -0.659 41.484 42.059 0.141 0.000 0.896 223 L HN 0.412 nan 8.230 nan 0.000 0.433 224 S N -0.730 115.080 115.700 0.184 0.000 2.428 224 S HA -0.005 4.466 4.470 0.001 0.000 0.230 224 S C 1.685 176.380 174.600 0.158 0.000 1.014 224 S CA 0.705 59.004 58.200 0.165 0.000 0.957 224 S CB 0.023 63.365 63.200 0.236 0.000 0.784 224 S HN 0.571 nan 8.310 nan 0.000 0.499 225 G N 0.040 108.946 108.800 0.176 0.000 2.175 225 G HA2 -0.352 3.608 3.960 0.001 0.000 0.244 225 G HA3 -0.352 3.608 3.960 0.001 0.000 0.244 225 G C 0.377 175.382 174.900 0.175 0.000 0.982 225 G CA 0.390 45.574 45.100 0.141 0.000 0.641 225 G HN 0.505 nan 8.290 nan 0.000 0.527 226 Y N 0.127 120.471 120.300 0.074 0.000 2.165 226 Y HA 0.267 4.818 4.550 0.001 0.000 0.286 226 Y C 1.346 177.246 175.900 -0.000 0.000 1.155 226 Y CA 1.588 59.710 58.100 0.036 0.000 1.164 226 Y CB -0.085 38.438 38.460 0.104 0.000 0.978 226 Y HN 0.445 nan 8.280 nan 0.000 0.513 227 L N 3.708 124.913 121.223 -0.031 0.000 2.280 227 L HA 0.474 4.815 4.340 0.001 0.000 0.287 227 L C -2.589 174.265 176.870 -0.026 0.000 1.023 227 L CA -2.402 52.354 54.840 -0.140 0.000 0.819 227 L CB 0.825 42.817 42.059 -0.112 0.000 1.212 227 L HN -0.122 nan 8.230 nan 0.000 0.420 228 P HA 0.083 nan 4.420 nan 0.000 0.269 228 P C 0.066 177.369 177.300 0.004 0.000 1.209 228 P CA -0.202 62.894 63.100 -0.007 0.000 0.776 228 P CB 1.005 32.693 31.700 -0.020 0.000 0.876 229 A N 1.983 124.815 122.820 0.019 0.000 2.172 229 A HA -0.124 4.197 4.320 0.001 0.000 0.216 229 A C 1.288 178.880 177.584 0.013 0.000 1.154 229 A CA 0.772 52.823 52.037 0.024 0.000 0.701 229 A CB -0.973 18.044 19.000 0.029 0.000 0.789 229 A HN 0.647 nan 8.150 nan 0.000 0.465 238 L N 1.471 122.619 121.223 -0.125 0.000 2.189 238 L HA 0.252 4.593 4.340 0.001 0.000 0.199 238 L C 2.665 179.518 176.870 -0.029 0.000 1.074 238 L CA 2.102 56.849 54.840 -0.155 0.000 0.783 238 L CB -0.308 41.670 42.059 -0.136 0.000 0.955 238 L HN 0.246 nan 8.230 nan 0.000 0.460 239 Q N -0.414 119.393 119.800 0.011 0.000 2.291 239 Q HA -0.087 4.254 4.340 0.001 0.000 0.205 239 Q C 2.625 178.675 176.000 0.084 0.000 0.970 239 Q CA 1.383 57.227 55.803 0.069 0.000 0.876 239 Q CB -0.987 27.784 28.738 0.055 0.000 0.935 239 Q HN 0.772 nan 8.270 nan 0.000 0.455 240 R N 0.953 121.476 120.500 0.038 0.000 2.075 240 R HA 0.014 4.355 4.340 0.001 0.000 0.226 240 R C 2.487 178.822 176.300 0.058 0.000 1.114 240 R CA 2.039 58.162 56.100 0.039 0.000 0.972 240 R CB -1.576 28.724 30.300 -0.001 0.000 0.869 240 R HN 0.569 nan 8.270 nan 0.000 0.437 241 K N 1.352 121.754 120.400 0.004 0.000 2.044 241 K HA -0.176 4.145 4.320 0.001 0.000 0.210 241 K C 2.446 179.260 176.600 0.357 0.000 1.049 241 K CA 1.828 58.098 56.287 -0.029 0.000 0.927 241 K CB -0.604 31.777 32.500 -0.199 0.000 0.713 241 K HN 0.662 nan 8.250 nan 0.000 0.443 242 R N -0.013 120.703 120.500 0.360 0.000 2.073 242 R HA -0.092 4.249 4.340 0.001 0.000 0.234 242 R C 2.606 179.202 176.300 0.493 0.000 1.134 242 R CA 1.703 58.098 56.100 0.492 0.000 0.952 242 R CB -0.199 30.346 30.300 0.408 0.000 0.850 242 R HN 0.697 nan 8.270 nan 0.000 0.433 243 E N 0.307 120.707 120.200 0.333 0.000 2.110 243 E HA -0.223 4.128 4.350 0.001 0.000 0.193 243 E C 1.906 178.598 176.600 0.153 0.000 0.988 243 E CA 0.979 57.539 56.400 0.268 0.000 0.804 243 E CB 0.027 29.817 29.700 0.151 0.000 0.745 243 E HN 0.349 nan 8.360 nan 0.000 0.458 244 E N 0.014 120.278 120.200 0.106 0.000 2.085 244 E HA -0.246 4.105 4.350 0.001 0.000 0.194 244 E C 1.895 178.180 176.600 -0.524 0.000 0.994 244 E CA 0.978 57.300 56.400 -0.130 0.000 0.801 244 E CB -0.105 29.626 29.700 0.051 0.000 0.743 244 E HN 0.299 nan 8.360 nan 0.000 0.453 245 Y N 0.199 120.341 120.300 -0.263 0.000 2.097 245 Y HA -0.251 4.300 4.550 0.002 0.000 0.282 245 Y C 1.775 177.326 175.900 -0.582 0.000 1.152 245 Y CA 1.978 59.727 58.100 -0.584 0.000 1.136 245 Y CB -0.567 37.544 38.460 -0.582 0.000 0.975 245 Y HN 0.032 nan 8.280 nan 0.000 0.498 246 F N 0.073 119.924 119.950 -0.166 0.000 2.293 246 F HA 0.014 4.541 4.527 0.001 0.000 0.300 246 F C 2.635 178.340 175.800 -0.159 0.000 1.086 246 F CA 1.237 59.133 58.000 -0.173 0.000 1.375 246 F CB -1.156 37.860 39.000 0.027 0.000 1.045 246 F HN 0.133 nan 8.300 nan 0.000 0.516 247 G N -0.268 108.491 108.800 -0.070 0.000 2.450 247 G HA2 -0.255 3.706 3.960 0.001 0.000 0.220 247 G HA3 -0.255 3.706 3.960 0.001 0.000 0.220 247 G C 1.486 176.337 174.900 -0.082 0.000 1.130 247 G CA 0.783 45.827 45.100 -0.095 0.000 0.760 247 G HN 0.231 nan 8.290 nan 0.000 0.557 248 F N 0.609 120.473 119.950 -0.144 0.000 2.128 248 F HA 0.199 4.727 4.527 0.001 0.000 0.295 248 F C 2.593 178.266 175.800 -0.211 0.000 1.100 248 F CA -0.222 57.654 58.000 -0.208 0.000 1.260 248 F CB -0.835 37.955 39.000 -0.349 0.000 1.009 248 F HN 0.053 nan 8.300 nan 0.000 0.476 249 I N 0.739 121.223 120.570 -0.144 0.000 2.208 249 I HA -0.275 3.896 4.170 0.001 0.000 0.245 249 I C 2.679 178.808 176.117 0.019 0.000 1.097 249 I CA 1.900 63.151 61.300 -0.083 0.000 1.363 249 I CB -0.923 37.042 38.000 -0.058 0.000 1.051 249 I HN 0.286 nan 8.210 nan 0.000 0.413 250 E N 0.197 120.477 120.200 0.133 0.000 2.418 250 E HA -0.247 4.104 4.350 0.001 0.000 0.197 250 E C 1.956 178.645 176.600 0.148 0.000 1.026 250 E CA 1.043 57.587 56.400 0.241 0.000 0.862 250 E CB -0.661 29.159 29.700 0.201 0.000 0.799 250 E HN 0.661 nan 8.360 nan 0.000 0.518 251 Q N -1.734 118.120 119.800 0.090 0.000 2.331 251 Q HA -0.010 4.331 4.340 0.001 0.000 0.203 251 Q C 1.874 177.903 176.000 0.048 0.000 0.944 251 Q CA 0.870 56.722 55.803 0.082 0.000 0.892 251 Q CB -0.206 28.600 28.738 0.113 0.000 0.983 251 Q HN 0.764 nan 8.270 nan 0.000 0.482 252 Y N -0.321 119.881 120.300 -0.162 0.000 2.421 252 Y HA -0.071 4.480 4.550 0.002 0.000 0.292 252 Y C -0.495 175.237 175.900 -0.280 0.000 1.136 252 Y CA 0.480 58.441 58.100 -0.232 0.000 1.255 252 Y CB 0.020 38.318 38.460 -0.271 0.000 0.991 252 Y HN -0.008 nan 8.280 nan 0.000 0.552 281 L N -0.324 120.723 121.223 -0.293 0.000 2.127 281 L HA 0.020 4.361 4.340 0.001 0.000 0.211 281 L C 1.513 178.298 176.870 -0.143 0.000 1.089 281 L CA 1.864 56.558 54.840 -0.243 0.000 0.757 281 L CB -0.515 41.353 42.059 -0.318 0.000 0.899 281 L HN 0.001 nan 8.230 nan 0.000 0.434 282 F N -0.508 119.459 119.950 0.027 0.000 2.797 282 F HA 0.267 4.795 4.527 0.001 0.000 0.302 282 F C 2.172 177.950 175.800 -0.036 0.000 1.130 282 F CA 0.484 58.476 58.000 -0.013 0.000 1.387 282 F CB -1.657 37.399 39.000 0.093 0.000 1.107 282 F HN 0.270 nan 8.300 nan 0.000 0.577 283 Q N 0.881 120.731 119.800 0.084 0.000 2.399 283 Q HA 0.318 4.659 4.340 0.001 0.000 0.307 283 Q C -0.128 175.869 176.000 -0.004 0.000 0.933 283 Q CA -0.205 55.621 55.803 0.037 0.000 0.995 283 Q CB -0.461 28.291 28.738 0.022 0.000 1.191 283 Q HN 0.537 nan 8.270 nan 0.000 0.426 284 Q N -0.166 119.622 119.800 -0.021 0.000 2.303 284 Q HA 0.299 4.640 4.340 0.001 0.000 0.267 284 Q C -2.125 173.833 176.000 -0.071 0.000 1.011 284 Q CA -2.151 53.623 55.803 -0.049 0.000 0.740 284 Q CB 2.332 31.035 28.738 -0.059 0.000 1.250 284 Q HN 0.220 nan 8.270 nan 0.000 0.458 285 P HA -0.242 nan 4.420 nan 0.000 0.218 285 P C 1.005 178.260 177.300 -0.076 0.000 1.154 285 P CA 0.921 63.987 63.100 -0.056 0.000 0.872 285 P CB 0.271 31.950 31.700 -0.036 0.000 0.790 286 L N -0.911 120.270 121.223 -0.070 0.000 2.093 286 L HA -0.086 4.255 4.340 0.001 0.000 0.208 286 L C 2.166 178.954 176.870 -0.136 0.000 1.085 286 L CA 1.663 56.467 54.840 -0.060 0.000 0.755 286 L CB -1.128 40.920 42.059 -0.019 0.000 0.904 286 L HN -0.189 nan 8.230 nan 0.000 0.435 287 V N -0.802 118.975 119.914 -0.228 0.000 2.307 287 V HA -0.308 3.813 4.120 0.001 0.000 0.245 287 V C 2.646 178.234 176.094 -0.843 0.000 1.045 287 V CA 1.791 63.764 62.300 -0.544 0.000 1.024 287 V CB -0.792 30.743 31.823 -0.480 0.000 0.651 287 V HN 0.520 nan 8.190 nan 0.000 0.449 288 Q N -0.589 118.909 119.800 -0.504 0.000 2.124 288 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 288 Q C 2.590 178.479 176.000 -0.184 0.000 0.977 288 Q CA 1.760 57.357 55.803 -0.344 0.000 0.850 288 Q CB -0.990 27.672 28.738 -0.127 0.000 0.901 288 Q HN 1.003 nan 8.270 nan 0.000 0.429 289 E N 0.546 120.664 120.200 -0.137 0.000 2.110 289 E HA -0.115 4.236 4.350 0.001 0.000 0.193 289 E C 1.818 178.412 176.600 -0.010 0.000 0.988 289 E CA 1.462 57.832 56.400 -0.050 0.000 0.804 289 E CB -0.672 29.014 29.700 -0.023 0.000 0.745 289 E HN 0.672 nan 8.360 nan 0.000 0.458 290 I N -0.684 119.851 120.570 -0.059 0.000 2.226 290 I HA -0.156 4.015 4.170 0.001 0.000 0.245 290 I C 2.550 178.778 176.117 0.185 0.000 1.100 290 I CA 1.355 62.694 61.300 0.064 0.000 1.374 290 I CB -0.265 37.769 38.000 0.057 0.000 1.057 290 I HN 0.328 nan 8.210 nan 0.000 0.413 291 F N 1.061 120.984 119.950 -0.045 0.000 2.069 291 F HA -0.295 4.233 4.527 0.001 0.000 0.298 291 F C 3.124 178.930 175.800 0.011 0.000 1.113 291 F CA 1.025 58.998 58.000 -0.046 0.000 1.214 291 F CB -0.883 38.046 39.000 -0.118 0.000 0.978 291 F HN 0.159 nan 8.300 nan 0.000 0.474 292 E N 1.036 121.357 120.200 0.201 0.000 2.070 292 E HA -0.284 4.067 4.350 0.001 0.000 0.197 292 E C 1.923 178.612 176.600 0.149 0.000 1.004 292 E CA 1.752 58.229 56.400 0.128 0.000 0.805 292 E CB -1.010 28.720 29.700 0.049 0.000 0.744 292 E HN 0.426 nan 8.360 nan 0.000 0.451 293 R N -0.585 119.999 120.500 0.139 0.000 2.075 293 R HA 0.049 4.390 4.340 0.001 0.000 0.232 293 R C 2.564 179.023 176.300 0.265 0.000 1.126 293 R CA 1.293 57.486 56.100 0.155 0.000 0.963 293 R CB -0.410 29.968 30.300 0.130 0.000 0.858 293 R HN 0.491 nan 8.270 nan 0.000 0.435 294 I N 0.617 121.366 120.570 0.299 0.000 2.208 294 I HA -0.322 3.848 4.170 0.001 0.000 0.245 294 I C 1.965 178.303 176.117 0.368 0.000 1.097 294 I CA 1.305 62.822 61.300 0.361 0.000 1.363 294 I CB -0.128 38.048 38.000 0.293 0.000 1.051 294 I HN 0.221 nan 8.210 nan 0.000 0.413 295 L N -0.785 120.591 121.223 0.254 0.000 2.156 295 L HA -0.180 4.161 4.340 0.001 0.000 0.208 295 L C 2.350 179.388 176.870 0.281 0.000 1.095 295 L CA 1.100 56.068 54.840 0.214 0.000 0.770 295 L CB -0.498 41.612 42.059 0.086 0.000 0.914 295 L HN 0.169 nan 8.230 nan 0.000 0.439 296 F N 0.159 120.166 119.950 0.095 0.000 2.186 296 F HA -0.223 4.304 4.527 0.001 0.000 0.299 296 F C 2.234 178.041 175.800 0.012 0.000 1.090 296 F CA 1.395 59.407 58.000 0.020 0.000 1.307 296 F CB 0.057 39.008 39.000 -0.083 0.000 1.019 296 F HN -0.099 nan 8.300 nan 0.000 0.489 297 I N -0.929 119.692 120.570 0.085 0.000 2.286 297 I HA -0.266 3.904 4.170 0.001 0.000 0.245 297 I C 2.167 178.322 176.117 0.063 0.000 1.104 297 I CA 1.124 62.379 61.300 -0.075 0.000 1.397 297 I CB -1.684 36.244 38.000 -0.120 0.000 1.072 297 I HN 0.432 nan 8.210 nan 0.000 0.417 298 W N 2.165 123.588 121.300 0.206 0.000 2.335 298 W HA -0.253 4.408 4.660 0.002 0.000 0.311 298 W C 2.704 179.300 176.519 0.127 0.000 1.213 298 W CA 2.798 60.291 57.345 0.246 0.000 1.274 298 W CB -0.160 29.341 29.460 0.067 0.000 1.148 298 W HN 0.134 nan 8.180 nan 0.000 0.498 299 A N 0.147 123.084 122.820 0.195 0.000 1.908 299 A HA -0.210 4.111 4.320 0.001 0.000 0.218 299 A C 1.907 179.342 177.584 -0.249 0.000 1.181 299 A CA 1.968 54.000 52.037 -0.009 0.000 0.627 299 A CB -1.010 18.001 19.000 0.019 0.000 0.818 299 A HN 0.293 nan 8.150 nan 0.000 0.445 300 I N -0.465 119.885 120.570 -0.367 0.000 2.361 300 I HA -0.136 4.034 4.170 0.001 0.000 0.251 300 I C 1.988 177.856 176.117 -0.415 0.000 1.133 300 I CA 1.178 62.227 61.300 -0.418 0.000 1.413 300 I CB -0.969 36.712 38.000 -0.531 0.000 1.073 300 I HN 0.270 nan 8.210 nan 0.000 0.424 301 R N 0.065 120.276 120.500 -0.481 0.000 2.310 301 R HA 0.045 4.386 4.340 0.001 0.000 0.202 301 R C -0.132 175.574 176.300 -0.989 0.000 0.933 301 R CA 0.259 55.951 56.100 -0.680 0.000 1.054 301 R CB -0.356 29.524 30.300 -0.700 0.000 0.985 301 R HN 0.481 nan 8.270 nan 0.000 0.489 302 H N -0.847 117.862 119.070 -0.603 0.000 2.429 302 H HA 0.240 4.797 4.556 0.002 0.000 0.231 302 H C -1.960 173.150 175.328 -0.364 0.000 1.416 302 H CA -1.569 54.134 56.048 -0.576 0.000 1.443 302 H CB 1.201 30.339 29.762 -1.041 0.000 1.591 302 H HN -0.109 nan 8.280 nan 0.000 0.507 303 P HA -0.123 nan 4.420 nan 0.000 0.225 303 P C 1.351 178.622 177.300 -0.049 0.000 1.148 303 P CA 0.988 64.016 63.100 -0.120 0.000 0.779 303 P CB 0.395 32.024 31.700 -0.118 0.000 0.780 304 A N -1.325 121.477 122.820 -0.031 0.000 2.016 304 A HA 0.051 4.372 4.320 0.001 0.000 0.217 304 A C 1.433 179.060 177.584 0.071 0.000 1.162 304 A CA 0.890 52.943 52.037 0.026 0.000 0.662 304 A CB -0.594 18.423 19.000 0.029 0.000 0.812 304 A HN 0.176 nan 8.150 nan 0.000 0.450 311 I N 1.562 122.075 120.570 -0.096 0.000 3.858 311 I HA 0.601 4.772 4.170 0.001 0.000 0.325 311 I C 1.818 177.817 176.117 -0.196 0.000 1.403 311 I CA 1.381 62.559 61.300 -0.203 0.000 1.169 311 I CB -1.799 35.904 38.000 -0.495 0.000 1.077 311 I HN 0.412 nan 8.210 nan 0.000 0.403 312 N N 0.466 119.090 118.700 -0.127 0.000 2.069 312 N HA -0.293 4.448 4.740 0.001 0.000 0.191 312 N C 1.735 177.113 175.510 -0.220 0.000 1.031 312 N CA 1.803 54.773 53.050 -0.133 0.000 0.852 312 N CB -0.677 37.772 38.487 -0.064 0.000 1.018 312 N HN 0.702 nan 8.380 nan 0.000 0.423 313 D N 0.530 120.819 120.400 -0.184 0.000 2.170 313 D HA -0.139 4.501 4.640 0.001 0.000 0.193 313 D C 1.914 178.095 176.300 -0.198 0.000 1.004 313 D CA 0.919 54.788 54.000 -0.218 0.000 0.860 313 D CB -0.451 40.283 40.800 -0.110 0.000 0.931 313 D HN 0.592 nan 8.370 nan 0.000 0.448 314 L N 0.267 121.443 121.223 -0.078 0.000 2.349 314 L HA -0.138 4.203 4.340 0.001 0.000 0.220 314 L C 2.265 179.244 176.870 0.183 0.000 1.130 314 L CA 0.258 55.180 54.840 0.136 0.000 0.791 314 L CB -0.285 41.795 42.059 0.036 0.000 0.918 314 L HN -0.014 nan 8.230 nan 0.000 0.444 315 V N -0.891 118.968 119.914 -0.091 0.000 2.488 315 V HA -0.196 3.925 4.120 0.001 0.000 0.246 315 V C 2.497 178.537 176.094 -0.090 0.000 1.046 315 V CA 1.969 64.225 62.300 -0.073 0.000 1.053 315 V CB -0.585 31.014 31.823 -0.373 0.000 0.679 315 V HN 0.457 nan 8.190 nan 0.000 0.458 316 T N 0.844 115.146 114.554 -0.419 0.000 2.665 316 T HA -0.147 4.203 4.350 0.001 0.000 0.268 316 T C -0.082 174.579 174.700 -0.064 0.000 1.035 316 T CA 2.145 63.992 62.100 -0.421 0.000 1.151 316 T CB -1.293 67.223 68.868 -0.587 0.000 0.862 316 T HN 0.446 nan 8.240 nan 0.000 0.438 317 P HA 0.050 nan 4.420 nan 0.000 0.219 317 P C 0.969 178.185 177.300 -0.140 0.000 1.150 317 P CA 0.749 63.702 63.100 -0.245 0.000 0.814 317 P CB -0.197 31.128 31.700 -0.625 0.000 0.787 318 F N -1.974 118.071 119.950 0.160 0.000 2.134 318 F HA -0.100 4.428 4.527 0.002 0.000 0.299 318 F C 2.214 178.020 175.800 0.010 0.000 1.097 318 F CA 1.188 59.233 58.000 0.075 0.000 1.264 318 F CB -1.341 37.838 39.000 0.298 0.000 1.001 318 F HN -0.149 nan 8.300 nan 0.000 0.479 319 F N 0.300 120.418 119.950 0.281 0.000 2.102 319 F HA -0.176 4.352 4.527 0.001 0.000 0.298 319 F C 2.249 178.199 175.800 0.250 0.000 1.105 319 F CA 1.271 59.489 58.000 0.363 0.000 1.239 319 F CB -0.533 38.766 39.000 0.497 0.000 0.991 319 F HN -0.251 nan 8.300 nan 0.000 0.474 320 V N -0.679 119.436 119.914 0.334 0.000 2.358 320 V HA -0.272 3.849 4.120 0.001 0.000 0.246 320 V C 2.350 178.370 176.094 -0.123 0.000 1.047 320 V CA 1.569 63.962 62.300 0.155 0.000 1.035 320 V CB -0.652 31.273 31.823 0.170 0.000 0.658 320 V HN 0.242 nan 8.190 nan 0.000 0.452 321 V N -0.499 119.216 119.914 -0.332 0.000 2.295 321 V HA -0.233 3.888 4.120 0.001 0.000 0.246 321 V C 2.203 178.035 176.094 -0.437 0.000 1.049 321 V CA 2.208 64.150 62.300 -0.597 0.000 1.024 321 V CB -0.680 30.450 31.823 -1.156 0.000 0.648 321 V HN 0.473 nan 8.190 nan 0.000 0.447 322 F N -0.929 118.957 119.950 -0.107 0.000 2.259 322 F HA -0.024 4.504 4.527 0.002 0.000 0.298 322 F C 1.975 177.690 175.800 -0.142 0.000 1.088 322 F CA 0.628 58.571 58.000 -0.095 0.000 1.358 322 F CB -0.954 38.080 39.000 0.057 0.000 1.040 322 F HN 0.096 nan 8.300 nan 0.000 0.505 323 L N 0.493 121.696 121.223 -0.034 0.000 2.046 323 L HA -0.189 4.152 4.340 0.001 0.000 0.208 323 L C 2.639 179.471 176.870 -0.063 0.000 1.077 323 L CA 2.063 56.886 54.840 -0.029 0.000 0.747 323 L CB -1.209 40.776 42.059 -0.123 0.000 0.896 323 L HN 0.213 nan 8.230 nan 0.000 0.432 324 S N -1.401 114.219 115.700 -0.134 0.000 2.400 324 S HA -0.293 4.178 4.470 0.001 0.000 0.232 324 S C 1.939 176.413 174.600 -0.210 0.000 1.025 324 S CA 1.276 59.373 58.200 -0.171 0.000 0.993 324 S CB -0.787 62.297 63.200 -0.193 0.000 0.808 324 S HN 0.639 nan 8.310 nan 0.000 0.478 325 E N 0.416 120.441 120.200 -0.293 0.000 2.086 325 E HA -0.222 4.128 4.350 0.001 0.000 0.200 325 E C 1.058 177.405 176.600 -0.421 0.000 1.012 325 E CA 1.812 57.948 56.400 -0.440 0.000 0.812 325 E CB -0.220 29.040 29.700 -0.734 0.000 0.743 325 E HN 0.869 nan 8.360 nan 0.000 0.453 326 Y N -1.211 119.048 120.300 -0.068 0.000 2.457 326 Y HA 0.277 4.828 4.550 0.001 0.000 0.263 326 Y C -0.185 175.609 175.900 -0.175 0.000 1.164 326 Y CA -0.254 57.793 58.100 -0.088 0.000 1.274 326 Y CB 0.946 39.373 38.460 -0.055 0.000 1.097 326 Y HN -0.189 nan 8.280 nan 0.000 0.523 327 V N 0.025 119.864 119.914 -0.124 0.000 2.531 327 V HA 0.474 4.595 4.120 0.001 0.000 0.301 327 V C 0.586 176.572 176.094 -0.180 0.000 1.034 327 V CA -0.219 61.926 62.300 -0.257 0.000 0.865 327 V CB 1.172 32.718 31.823 -0.462 0.000 0.995 327 V HN 0.298 nan 8.190 nan 0.000 0.424 328 E N 3.778 123.890 120.200 -0.147 0.000 2.004 328 E HA 0.046 4.397 4.350 0.001 0.000 0.193 328 E C 1.117 177.660 176.600 -0.095 0.000 0.985 328 E CA 1.495 57.834 56.400 -0.101 0.000 0.832 328 E CB -0.473 29.185 29.700 -0.071 0.000 0.787 328 E HN 0.994 nan 8.360 nan 0.000 0.466 329 E N 1.964 122.115 120.200 -0.082 0.000 3.188 329 E HA 0.333 4.684 4.350 0.001 0.000 0.262 329 E C 0.250 176.813 176.600 -0.061 0.000 1.341 329 E CA 0.055 56.419 56.400 -0.060 0.000 1.140 329 E CB -0.355 29.323 29.700 -0.036 0.000 1.306 329 E HN 0.658 nan 8.360 nan 0.000 0.694 330 D N -0.479 119.900 120.400 -0.036 0.000 2.899 330 D HA 0.057 4.698 4.640 0.001 0.000 0.254 330 D C 1.048 177.339 176.300 -0.015 0.000 1.320 330 D CA 0.725 54.710 54.000 -0.026 0.000 0.929 330 D CB -0.226 40.568 40.800 -0.011 0.000 1.148 330 D HN 0.794 nan 8.370 nan 0.000 0.571 331 V N 2.709 122.604 119.914 -0.033 0.000 3.078 331 V HA -0.269 3.852 4.120 0.001 0.000 0.265 331 V C 2.278 178.391 176.094 0.032 0.000 1.122 331 V CA 1.558 63.859 62.300 0.002 0.000 1.141 331 V CB -0.597 31.215 31.823 -0.019 0.000 0.735 331 V HN 0.522 nan 8.190 nan 0.000 0.498 332 E N 1.481 121.672 120.200 -0.016 0.000 2.160 332 E HA -0.166 4.185 4.350 0.001 0.000 0.195 332 E C 1.670 178.239 176.600 -0.051 0.000 0.991 332 E CA 1.514 57.874 56.400 -0.067 0.000 0.810 332 E CB -0.237 29.428 29.700 -0.058 0.000 0.742 332 E HN 0.894 nan 8.360 nan 0.000 0.466 333 N N 0.683 119.394 118.700 0.019 0.000 2.338 333 N HA 0.106 4.847 4.740 0.001 0.000 0.251 333 N C -0.492 175.080 175.510 0.104 0.000 1.199 333 N CA -0.344 52.724 53.050 0.030 0.000 0.879 333 N CB -0.035 38.464 38.487 0.021 0.000 1.159 333 N HN -0.042 nan 8.380 nan 0.000 0.514 334 F N 1.783 121.717 119.950 -0.026 0.000 2.410 334 F HA 0.465 4.993 4.527 0.001 0.000 0.348 334 F C 0.381 176.190 175.800 0.016 0.000 1.106 334 F CA -1.201 56.800 58.000 0.002 0.000 1.163 334 F CB 0.757 39.769 39.000 0.020 0.000 1.129 334 F HN 0.221 nan 8.300 nan 0.000 0.516 335 D N 5.237 125.174 120.400 -0.772 0.000 2.365 335 D HA 0.405 5.046 4.640 0.001 0.000 0.237 335 D C 0.852 176.507 176.300 -1.075 0.000 1.190 335 D CA -0.334 53.263 54.000 -0.672 0.000 0.867 335 D CB 0.983 41.556 40.800 -0.377 0.000 1.050 335 D HN 0.590 nan 8.370 nan 0.000 0.491 336 V N 2.217 121.776 119.914 -0.592 0.000 2.720 336 V HA -0.070 4.051 4.120 0.001 0.000 0.256 336 V C 3.353 179.339 176.094 -0.180 0.000 1.082 336 V CA 2.569 64.688 62.300 -0.301 0.000 1.101 336 V CB -0.848 31.004 31.823 0.048 0.000 0.693 336 V HN 0.925 nan 8.190 nan 0.000 0.479 337 T N -0.357 114.083 114.554 -0.190 0.000 2.833 337 T HA -0.173 4.178 4.350 0.001 0.000 0.269 337 T C 1.395 176.037 174.700 -0.096 0.000 1.054 337 T CA 1.777 63.813 62.100 -0.107 0.000 1.135 337 T CB -0.934 67.878 68.868 -0.094 0.000 0.869 337 T HN 0.602 nan 8.240 nan 0.000 0.466 338 N N 0.210 118.809 118.700 -0.168 0.000 2.802 338 N HA 0.571 5.312 4.740 0.001 0.000 0.288 338 N C -0.297 175.260 175.510 0.079 0.000 1.268 338 N CA -0.240 52.775 53.050 -0.059 0.000 1.035 338 N CB -0.199 38.250 38.487 -0.064 0.000 1.353 338 N HN 0.504 nan 8.380 nan 0.000 0.522 339 L N -0.893 120.378 121.223 0.080 0.000 2.466 339 L HA 0.596 4.937 4.340 0.001 0.000 0.258 339 L C 0.054 176.961 176.870 0.062 0.000 0.973 339 L CA -0.562 54.377 54.840 0.165 0.000 0.826 339 L CB 2.271 44.497 42.059 0.277 0.000 1.372 339 L HN 0.096 nan 8.230 nan 0.000 0.409 340 S N 1.303 117.016 115.700 0.023 0.000 2.562 340 S HA 0.082 4.553 4.470 0.001 0.000 0.281 340 S C 0.888 175.478 174.600 -0.017 0.000 1.333 340 S CA 0.500 58.693 58.200 -0.012 0.000 1.052 340 S CB 0.978 64.153 63.200 -0.042 0.000 0.884 340 S HN 0.816 nan 8.310 nan 0.000 0.506 341 Q N 2.399 122.189 119.800 -0.016 0.000 2.124 341 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 341 Q C 0.940 176.920 176.000 -0.033 0.000 0.977 341 Q CA 2.020 57.815 55.803 -0.013 0.000 0.850 341 Q CB -0.033 28.692 28.738 -0.023 0.000 0.901 341 Q HN 0.761 nan 8.270 nan 0.000 0.429 342 D N -0.135 120.232 120.400 -0.054 0.000 2.117 342 D HA -0.158 4.483 4.640 0.001 0.000 0.198 342 D C 1.860 178.119 176.300 -0.068 0.000 0.982 342 D CA 1.167 55.129 54.000 -0.063 0.000 0.828 342 D CB -0.149 40.617 40.800 -0.057 0.000 0.967 342 D HN 0.383 nan 8.370 nan 0.000 0.464 343 M N -0.039 119.480 119.600 -0.134 0.000 2.080 343 M HA -0.167 4.314 4.480 0.001 0.000 0.260 343 M C 2.139 178.349 176.300 -0.149 0.000 1.068 343 M CA 0.946 56.066 55.300 -0.301 0.000 1.109 343 M CB -0.149 32.176 32.600 -0.458 0.000 1.342 343 M HN 0.038 nan 8.290 nan 0.000 0.405 344 L N 0.309 121.520 121.223 -0.020 0.000 2.093 344 L HA -0.137 4.204 4.340 0.001 0.000 0.208 344 L C 2.278 179.273 176.870 0.209 0.000 1.085 344 L CA 1.822 56.730 54.840 0.113 0.000 0.755 344 L CB -0.571 41.573 42.059 0.141 0.000 0.904 344 L HN 0.141 nan 8.230 nan 0.000 0.435 345 R N -1.194 119.409 120.500 0.171 0.000 2.096 345 R HA -0.115 4.226 4.340 0.001 0.000 0.235 345 R C 2.294 178.855 176.300 0.434 0.000 1.127 345 R CA 1.498 57.785 56.100 0.312 0.000 0.968 345 R CB -0.436 29.823 30.300 -0.068 0.000 0.861 345 R HN 0.353 nan 8.270 nan 0.000 0.440 346 S N 0.710 116.560 115.700 0.251 0.000 2.368 346 S HA -0.066 4.405 4.470 0.001 0.000 0.224 346 S C 1.920 176.657 174.600 0.228 0.000 1.029 346 S CA 0.991 59.339 58.200 0.245 0.000 0.988 346 S CB -0.110 63.194 63.200 0.174 0.000 0.838 346 S HN 0.199 nan 8.310 nan 0.000 0.462 347 I N 1.413 122.126 120.570 0.239 0.000 2.226 347 I HA -0.191 3.980 4.170 0.001 0.000 0.245 347 I C 2.670 178.969 176.117 0.303 0.000 1.100 347 I CA 1.304 62.754 61.300 0.250 0.000 1.374 347 I CB -0.293 37.798 38.000 0.152 0.000 1.057 347 I HN 0.363 nan 8.210 nan 0.000 0.413 348 E N 1.288 121.698 120.200 0.351 0.000 2.051 348 E HA -0.250 4.101 4.350 0.001 0.000 0.192 348 E C 2.282 178.847 176.600 -0.059 0.000 0.991 348 E CA 1.408 57.995 56.400 0.312 0.000 0.799 348 E CB -0.038 29.908 29.700 0.411 0.000 0.748 348 E HN 0.476 nan 8.360 nan 0.000 0.449 349 A N 1.138 123.900 122.820 -0.097 0.000 1.898 349 A HA -0.190 4.131 4.320 0.001 0.000 0.216 349 A C 1.794 179.337 177.584 -0.069 0.000 1.181 349 A CA 1.809 53.614 52.037 -0.386 0.000 0.620 349 A CB -0.535 18.516 19.000 0.086 0.000 0.819 349 A HN 0.270 nan 8.150 nan 0.000 0.442 350 D N -0.004 120.419 120.400 0.038 0.000 2.097 350 D HA -0.087 4.554 4.640 0.001 0.000 0.195 350 D C 2.308 178.552 176.300 -0.093 0.000 0.989 350 D CA 1.630 55.548 54.000 -0.135 0.000 0.827 350 D CB -0.380 40.083 40.800 -0.563 0.000 0.966 350 D HN 0.370 nan 8.370 nan 0.000 0.456 351 S N 0.031 115.838 115.700 0.177 0.000 2.370 351 S HA -0.163 4.308 4.470 0.001 0.000 0.226 351 S C 1.730 176.290 174.600 -0.067 0.000 1.033 351 S CA 0.653 59.041 58.200 0.312 0.000 1.011 351 S CB -0.474 63.020 63.200 0.490 0.000 0.852 351 S HN 0.326 nan 8.310 nan 0.000 0.457 352 F N 0.955 120.717 119.950 -0.314 0.000 2.095 352 F HA -0.164 4.364 4.527 0.002 0.000 0.298 352 F C 1.857 177.383 175.800 -0.457 0.000 1.104 352 F CA 1.448 59.168 58.000 -0.466 0.000 1.232 352 F CB -0.543 37.941 39.000 -0.860 0.000 0.987 352 F HN 0.231 nan 8.300 nan 0.000 0.475 353 W N -0.536 120.506 121.300 -0.431 0.000 2.381 353 W HA -0.126 4.534 4.660 0.001 0.000 0.301 353 W C 2.648 178.794 176.519 -0.622 0.000 1.205 353 W CA 1.120 58.108 57.345 -0.596 0.000 1.285 353 W CB -0.945 27.992 29.460 -0.870 0.000 1.133 353 W HN 0.019 nan 8.180 nan 0.000 0.521 354 C N -0.453 118.597 119.300 -0.416 0.000 2.450 354 C HA -0.140 4.321 4.460 0.001 0.000 0.279 354 C C 2.693 177.152 174.990 -0.884 0.000 1.335 354 C CA 0.780 59.543 59.018 -0.426 0.000 1.749 354 C CB -1.240 26.434 27.740 -0.110 0.000 1.963 354 C HN 0.412 nan 8.230 nan 0.000 0.501 355 M N 0.953 119.902 119.600 -1.086 0.000 2.132 355 M HA -0.133 4.348 4.480 0.001 0.000 0.263 355 M C 2.273 178.252 176.300 -0.535 0.000 1.065 355 M CA 1.573 56.335 55.300 -0.896 0.000 1.122 355 M CB -0.250 31.981 32.600 -0.615 0.000 1.365 355 M HN 0.341 nan 8.290 nan 0.000 0.411 356 S N 0.952 116.357 115.700 -0.491 0.000 2.374 356 S HA -0.147 4.324 4.470 0.001 0.000 0.227 356 S C 1.779 176.342 174.600 -0.062 0.000 1.037 356 S CA 1.256 59.334 58.200 -0.204 0.000 1.024 356 S CB -0.303 62.749 63.200 -0.247 0.000 0.861 356 S HN 0.451 nan 8.310 nan 0.000 0.456 357 K N 0.757 121.111 120.400 -0.078 0.000 2.097 357 K HA 0.022 4.343 4.320 0.001 0.000 0.206 357 K C 2.085 178.655 176.600 -0.050 0.000 1.049 357 K CA 0.653 56.935 56.287 -0.008 0.000 0.933 357 K CB -0.651 31.868 32.500 0.031 0.000 0.717 357 K HN 0.271 nan 8.250 nan 0.000 0.442 358 L N 1.209 122.361 121.223 -0.119 0.000 2.056 358 L HA -0.104 4.237 4.340 0.001 0.000 0.207 358 L C 2.115 178.892 176.870 -0.154 0.000 1.078 358 L CA 1.339 56.093 54.840 -0.144 0.000 0.749 358 L CB -0.312 41.668 42.059 -0.133 0.000 0.901 358 L HN 0.048 nan 8.230 nan 0.000 0.433 359 L N -1.065 120.060 121.223 -0.163 0.000 2.217 359 L HA -0.137 4.203 4.340 0.001 0.000 0.211 359 L C 2.088 178.986 176.870 0.045 0.000 1.107 359 L CA 0.557 55.339 54.840 -0.096 0.000 0.783 359 L CB -0.681 41.223 42.059 -0.258 0.000 0.919 359 L HN 0.249 nan 8.230 nan 0.000 0.442 360 D N 0.436 120.864 120.400 0.047 0.000 2.133 360 D HA -0.171 4.470 4.640 0.001 0.000 0.195 360 D C 2.114 178.440 176.300 0.044 0.000 0.997 360 D CA 1.628 55.673 54.000 0.076 0.000 0.840 360 D CB -0.158 40.688 40.800 0.078 0.000 0.947 360 D HN 0.355 nan 8.370 nan 0.000 0.452 361 G N 0.749 109.550 108.800 0.003 0.000 2.443 361 G HA2 -0.119 3.841 3.960 0.001 0.000 0.219 361 G HA3 -0.119 3.841 3.960 0.001 0.000 0.219 361 G C 1.421 176.303 174.900 -0.030 0.000 1.131 361 G CA 0.605 45.694 45.100 -0.019 0.000 0.775 361 G HN 0.476 nan 8.290 nan 0.000 0.547 362 I N -1.439 119.117 120.570 -0.024 0.000 3.326 362 I HA 0.267 4.438 4.170 0.001 0.000 0.336 362 I C 1.559 177.665 176.117 -0.018 0.000 1.543 362 I CA -0.107 61.160 61.300 -0.056 0.000 1.013 362 I CB 0.662 38.601 38.000 -0.102 0.000 1.468 362 I HN 0.073 nan 8.210 nan 0.000 0.515 363 Q N -0.355 119.478 119.800 0.054 0.000 2.224 363 Q HA -0.151 4.190 4.340 0.001 0.000 0.203 363 Q C 1.252 177.287 176.000 0.059 0.000 0.970 363 Q CA 1.625 57.516 55.803 0.146 0.000 0.865 363 Q CB -1.317 27.507 28.738 0.145 0.000 0.922 363 Q HN 0.865 nan 8.270 nan 0.000 0.445 364 D N 0.254 120.634 120.400 -0.033 0.000 2.363 364 D HA -0.062 4.579 4.640 0.001 0.000 0.226 364 D C 1.008 177.191 176.300 -0.195 0.000 1.020 364 D CA 0.635 54.596 54.000 -0.067 0.000 0.892 364 D CB -0.604 40.169 40.800 -0.046 0.000 0.900 364 D HN 0.292 nan 8.370 nan 0.000 0.531 365 N N -0.010 118.442 118.700 -0.414 0.000 2.223 365 N HA -0.151 4.590 4.740 0.001 0.000 0.185 365 N C 0.255 175.252 175.510 -0.856 0.000 1.016 365 N CA 0.935 53.497 53.050 -0.813 0.000 0.863 365 N CB -0.251 37.384 38.487 -1.420 0.000 0.983 365 N HN 0.415 nan 8.380 nan 0.000 0.429 366 Y N -0.796 119.513 120.300 0.014 0.000 2.612 366 Y HA 0.288 4.839 4.550 0.001 0.000 0.250 366 Y C 0.883 176.834 175.900 0.085 0.000 1.175 366 Y CA -0.752 57.382 58.100 0.058 0.000 1.205 366 Y CB -0.533 37.991 38.460 0.108 0.000 1.201 366 Y HN -0.125 nan 8.280 nan 0.000 0.532 367 T N -3.415 111.216 114.554 0.128 0.000 2.862 367 T HA 0.286 4.637 4.350 0.001 0.000 0.276 367 T C -0.127 174.659 174.700 0.144 0.000 0.974 367 T CA -0.773 61.411 62.100 0.140 0.000 0.966 367 T CB 0.842 69.778 68.868 0.114 0.000 1.072 367 T HN 0.115 nan 8.240 nan 0.000 0.538 368 F N 1.882 121.857 119.950 0.041 0.000 2.548 368 F HA 0.234 4.762 4.527 0.001 0.000 0.403 368 F C 1.377 177.196 175.800 0.031 0.000 1.004 368 F CA 0.898 58.920 58.000 0.037 0.000 1.177 368 F CB -0.686 38.328 39.000 0.024 0.000 0.974 368 F HN 1.136 nan 8.300 nan 0.000 0.541 369 A N 4.045 126.628 122.820 -0.396 0.000 2.847 369 A HA -0.335 3.986 4.320 0.001 0.000 0.263 369 A C 0.829 178.402 177.584 -0.019 0.000 1.391 369 A CA 1.139 53.055 52.037 -0.201 0.000 0.866 369 A CB -2.426 16.562 19.000 -0.019 0.000 1.057 369 A HN 0.957 nan 8.150 nan 0.000 0.673 370 Q N -3.434 116.358 119.800 -0.014 0.000 2.426 370 Q HA -0.241 4.100 4.340 0.001 0.000 0.359 370 Q C -1.003 174.962 176.000 -0.057 0.000 1.381 370 Q CA 0.618 56.394 55.803 -0.046 0.000 1.060 370 Q CB -1.076 27.642 28.738 -0.032 0.000 1.253 370 Q HN 0.768 nan 8.270 nan 0.000 0.363 371 P HA -0.165 nan 4.420 nan 0.000 0.218 371 P C 1.458 178.716 177.300 -0.070 0.000 1.149 371 P CA 1.736 64.824 63.100 -0.020 0.000 0.817 371 P CB 0.006 31.715 31.700 0.015 0.000 0.785 372 G N 0.343 109.073 108.800 -0.116 0.000 2.422 372 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 372 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 372 G C 1.534 176.322 174.900 -0.188 0.000 1.146 372 G CA 0.609 45.617 45.100 -0.154 0.000 0.769 372 G HN 0.214 nan 8.290 nan 0.000 0.547 373 I N 0.290 120.709 120.570 -0.251 0.000 2.202 373 I HA -0.129 4.042 4.170 0.001 0.000 0.242 373 I C 2.944 178.951 176.117 -0.183 0.000 1.091 373 I CA 0.944 62.061 61.300 -0.306 0.000 1.368 373 I CB -0.230 37.421 38.000 -0.581 0.000 1.058 373 I HN 0.061 nan 8.210 nan 0.000 0.410 374 Q N 0.877 120.616 119.800 -0.102 0.000 2.062 374 Q HA -0.316 4.025 4.340 0.001 0.000 0.209 374 Q C 2.592 178.554 176.000 -0.063 0.000 0.996 374 Q CA 2.781 58.559 55.803 -0.042 0.000 0.859 374 Q CB -0.871 27.861 28.738 -0.009 0.000 0.920 374 Q HN 0.647 nan 8.270 nan 0.000 0.415 375 K N 1.685 122.043 120.400 -0.070 0.000 2.026 375 K HA -0.172 4.149 4.320 0.001 0.000 0.208 375 K C 2.004 178.549 176.600 -0.091 0.000 1.048 375 K CA 1.824 58.069 56.287 -0.071 0.000 0.929 375 K CB -0.576 31.887 32.500 -0.062 0.000 0.713 375 K HN 0.279 nan 8.250 nan 0.000 0.439 376 K N 0.073 120.410 120.400 -0.106 0.000 2.097 376 K HA -0.037 4.283 4.320 0.001 0.000 0.206 376 K C 2.193 178.720 176.600 -0.122 0.000 1.049 376 K CA 1.240 57.460 56.287 -0.111 0.000 0.933 376 K CB -0.221 32.216 32.500 -0.105 0.000 0.717 376 K HN 0.185 nan 8.250 nan 0.000 0.442 377 V N 1.634 121.474 119.914 -0.125 0.000 2.358 377 V HA -0.223 3.898 4.120 0.001 0.000 0.246 377 V C 1.919 177.907 176.094 -0.177 0.000 1.047 377 V CA 1.629 63.846 62.300 -0.138 0.000 1.035 377 V CB -0.345 31.413 31.823 -0.109 0.000 0.658 377 V HN 0.264 nan 8.190 nan 0.000 0.452 378 K N 0.490 120.806 120.400 -0.140 0.000 2.097 378 K HA -0.111 4.210 4.320 0.001 0.000 0.206 378 K C 2.316 178.814 176.600 -0.170 0.000 1.049 378 K CA 1.408 57.605 56.287 -0.148 0.000 0.933 378 K CB -0.420 32.026 32.500 -0.091 0.000 0.717 378 K HN 0.472 nan 8.250 nan 0.000 0.442 379 A N 1.427 124.157 122.820 -0.150 0.000 1.902 379 A HA -0.173 4.148 4.320 0.001 0.000 0.217 379 A C 2.117 179.582 177.584 -0.197 0.000 1.181 379 A CA 1.311 53.255 52.037 -0.155 0.000 0.623 379 A CB -0.531 18.383 19.000 -0.143 0.000 0.818 379 A HN 0.261 nan 8.150 nan 0.000 0.443 380 L N 0.098 121.199 121.223 -0.204 0.000 2.027 380 L HA -0.125 4.216 4.340 0.001 0.000 0.206 380 L C 2.320 179.032 176.870 -0.262 0.000 1.074 380 L CA 2.774 57.506 54.840 -0.180 0.000 0.745 380 L CB -0.709 41.298 42.059 -0.085 0.000 0.898 380 L HN 0.615 nan 8.230 nan 0.000 0.433 381 E N -0.365 119.507 120.200 -0.546 0.000 2.070 381 E HA -0.345 4.006 4.350 0.001 0.000 0.197 381 E C 2.126 178.499 176.600 -0.378 0.000 1.004 381 E CA 1.734 57.602 56.400 -0.887 0.000 0.805 381 E CB -0.340 28.739 29.700 -1.035 0.000 0.744 381 E HN 0.700 nan 8.360 nan 0.000 0.451 382 E N -0.052 119.983 120.200 -0.275 0.000 2.070 382 E HA -0.250 4.101 4.350 0.001 0.000 0.197 382 E C 2.209 178.698 176.600 -0.185 0.000 1.004 382 E CA 1.373 57.656 56.400 -0.194 0.000 0.805 382 E CB -0.198 29.417 29.700 -0.141 0.000 0.744 382 E HN 0.318 nan 8.360 nan 0.000 0.451 383 L N 0.463 121.576 121.223 -0.183 0.000 2.017 383 L HA -0.138 4.202 4.340 0.001 0.000 0.208 383 L C 2.374 179.137 176.870 -0.179 0.000 1.073 383 L CA 1.401 56.128 54.840 -0.189 0.000 0.745 383 L CB -0.595 41.344 42.059 -0.200 0.000 0.894 383 L HN 0.105 nan 8.230 nan 0.000 0.432 384 V N -0.530 119.331 119.914 -0.089 0.000 2.453 384 V HA -0.215 3.906 4.120 0.001 0.000 0.247 384 V C 2.747 178.821 176.094 -0.032 0.000 1.048 384 V CA 1.526 63.843 62.300 0.028 0.000 1.049 384 V CB -0.593 31.402 31.823 0.287 0.000 0.672 384 V HN 0.744 nan 8.190 nan 0.000 0.457 385 S N 0.417 116.004 115.700 -0.189 0.000 2.399 385 S HA -0.277 4.194 4.470 0.001 0.000 0.231 385 S C 2.084 176.554 174.600 -0.218 0.000 1.022 385 S CA 1.770 59.704 58.200 -0.444 0.000 0.983 385 S CB -0.429 62.262 63.200 -0.848 0.000 0.803 385 S HN 0.603 nan 8.310 nan 0.000 0.480 386 R N 0.809 121.201 120.500 -0.181 0.000 2.052 386 R HA 0.199 4.540 4.340 0.001 0.000 0.226 386 R C 2.337 178.558 176.300 -0.132 0.000 1.145 386 R CA 1.504 57.526 56.100 -0.130 0.000 0.952 386 R CB -0.350 29.867 30.300 -0.138 0.000 0.847 386 R HN 0.504 nan 8.270 nan 0.000 0.431 387 I N -0.078 120.340 120.570 -0.252 0.000 2.439 387 I HA -0.107 4.064 4.170 0.001 0.000 0.251 387 I C 0.345 176.439 176.117 -0.038 0.000 1.139 387 I CA 0.870 62.029 61.300 -0.235 0.000 1.438 387 I CB 0.104 37.900 38.000 -0.340 0.000 1.085 387 I HN 0.171 nan 8.210 nan 0.000 0.427 388 D N 0.252 120.639 120.400 -0.022 0.000 2.586 388 D HA 0.179 4.819 4.640 0.001 0.000 0.254 388 D C 0.849 177.166 176.300 0.030 0.000 1.248 388 D CA 0.323 54.333 54.000 0.017 0.000 0.843 388 D CB 0.654 41.471 40.800 0.028 0.000 1.332 388 D HN 0.177 nan 8.370 nan 0.000 0.523 389 E N 1.277 121.497 120.200 0.032 0.000 2.153 389 E HA -0.229 4.121 4.350 0.001 0.000 0.194 389 E C 1.561 178.210 176.600 0.083 0.000 0.988 389 E CA 1.494 57.933 56.400 0.065 0.000 0.811 389 E CB -0.411 29.317 29.700 0.047 0.000 0.746 389 E HN 0.588 nan 8.360 nan 0.000 0.466 390 Q N -0.304 119.518 119.800 0.035 0.000 2.046 390 Q HA -0.103 4.237 4.340 0.001 0.000 0.200 390 Q C 2.403 178.386 176.000 -0.029 0.000 0.975 390 Q CA 1.652 57.464 55.803 0.015 0.000 0.836 390 Q CB -0.186 28.549 28.738 -0.006 0.000 0.896 390 Q HN 0.462 nan 8.270 nan 0.000 0.428 391 V N 0.316 120.172 119.914 -0.097 0.000 2.261 391 V HA -0.302 3.819 4.120 0.001 0.000 0.246 391 V C 2.203 178.003 176.094 -0.491 0.000 1.047 391 V CA 2.359 64.481 62.300 -0.296 0.000 1.015 391 V CB -0.865 30.783 31.823 -0.292 0.000 0.642 391 V HN 0.558 nan 8.190 nan 0.000 0.446 392 H N 1.046 119.934 119.070 -0.304 0.000 2.289 392 H HA -0.209 4.347 4.556 0.001 0.000 0.294 392 H C 2.218 177.537 175.328 -0.015 0.000 1.095 392 H CA 2.503 58.488 56.048 -0.106 0.000 1.256 392 H CB -0.148 29.666 29.762 0.087 0.000 1.359 392 H HN 0.368 nan 8.280 nan 0.000 0.487 393 N N -0.709 118.009 118.700 0.029 0.000 2.244 393 N HA -0.155 4.586 4.740 0.001 0.000 0.183 393 N C 1.837 177.362 175.510 0.026 0.000 1.016 393 N CA 1.314 54.376 53.050 0.020 0.000 0.866 393 N CB -0.593 37.941 38.487 0.078 0.000 0.980 393 N HN 0.547 nan 8.380 nan 0.000 0.430 394 H N 0.034 119.060 119.070 -0.072 0.000 2.387 394 H HA -0.048 4.508 4.556 0.001 0.000 0.299 394 H C 1.395 176.837 175.328 0.190 0.000 1.099 394 H CA 1.479 57.548 56.048 0.035 0.000 1.315 394 H CB -0.136 29.611 29.762 -0.025 0.000 1.380 394 H HN 0.059 nan 8.280 nan 0.000 0.513 395 F N 0.365 120.322 119.950 0.013 0.000 2.134 395 F HA -0.058 4.470 4.527 0.002 0.000 0.299 395 F C 2.796 178.544 175.800 -0.086 0.000 1.097 395 F CA 1.486 59.438 58.000 -0.080 0.000 1.264 395 F CB -0.999 37.883 39.000 -0.198 0.000 1.001 395 F HN 0.184 nan 8.300 nan 0.000 0.479 396 R N 0.565 121.097 120.500 0.054 0.000 2.092 396 R HA -0.149 4.192 4.340 0.001 0.000 0.231 396 R C 2.425 178.695 176.300 -0.051 0.000 1.119 396 R CA 1.297 57.387 56.100 -0.017 0.000 0.970 396 R CB -0.237 30.023 30.300 -0.065 0.000 0.864 396 R HN 0.144 nan 8.270 nan 0.000 0.440 397 R N -0.641 119.793 120.500 -0.109 0.000 2.083 397 R HA -0.176 4.164 4.340 0.001 0.000 0.237 397 R C 0.878 176.914 176.300 -0.440 0.000 1.137 397 R CA 1.928 57.842 56.100 -0.311 0.000 0.951 397 R CB -0.180 29.850 30.300 -0.450 0.000 0.851 397 R HN 0.354 nan 8.270 nan 0.000 0.434 398 Y N 0.304 120.565 120.300 -0.066 0.000 2.524 398 Y HA 0.204 4.755 4.550 0.001 0.000 0.266 398 Y C -0.166 175.776 175.900 0.070 0.000 1.180 398 Y CA -0.069 58.026 58.100 -0.008 0.000 1.244 398 Y CB 0.471 38.908 38.460 -0.039 0.000 1.125 398 Y HN 0.171 nan 8.280 nan 0.000 0.524 399 E N -0.958 119.304 120.200 0.103 0.000 2.637 399 E HA -0.182 4.169 4.350 0.001 0.000 0.265 399 E C -0.757 175.927 176.600 0.140 0.000 1.073 399 E CA 0.187 56.618 56.400 0.052 0.000 0.778 399 E CB -1.699 27.963 29.700 -0.064 0.000 1.362 399 E HN 0.081 nan 8.360 nan 0.000 0.413 400 V N 1.308 121.339 119.914 0.193 0.000 2.432 400 V HA 0.117 4.238 4.120 0.001 0.000 0.271 400 V C 0.675 176.741 176.094 -0.046 0.000 1.046 400 V CA 0.281 62.653 62.300 0.119 0.000 0.945 400 V CB 1.208 32.961 31.823 -0.117 0.000 0.992 400 V HN 0.141 nan 8.190 nan 0.000 0.471 401 E N 2.805 122.998 120.200 -0.012 0.000 2.242 401 E HA 0.298 4.649 4.350 0.001 0.000 0.275 401 E C -0.155 176.354 176.600 -0.151 0.000 1.002 401 E CA -0.510 55.873 56.400 -0.028 0.000 0.841 401 E CB 1.187 30.901 29.700 0.023 0.000 1.109 401 E HN 0.607 nan 8.360 nan 0.000 0.394 402 Y N 1.203 121.397 120.300 -0.177 0.000 2.207 402 Y HA -0.252 4.299 4.550 0.001 0.000 0.287 402 Y C 1.865 177.342 175.900 -0.705 0.000 1.156 402 Y CA 1.087 58.880 58.100 -0.512 0.000 1.182 402 Y CB -0.104 38.188 38.460 -0.280 0.000 0.979 402 Y HN 0.514 nan 8.280 nan 0.000 0.521 403 L N -0.367 120.745 121.223 -0.186 0.000 2.191 403 L HA -0.271 4.070 4.340 0.001 0.000 0.212 403 L C 2.140 178.903 176.870 -0.180 0.000 1.103 403 L CA 1.297 56.057 54.840 -0.133 0.000 0.769 403 L CB -0.426 41.620 42.059 -0.022 0.000 0.908 403 L HN 0.328 nan 8.230 nan 0.000 0.438 404 Q N -0.881 118.805 119.800 -0.189 0.000 2.297 404 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 404 Q C 1.633 177.580 176.000 -0.090 0.000 0.962 404 Q CA 1.484 57.227 55.803 -0.100 0.000 0.879 404 Q CB 0.111 28.846 28.738 -0.006 0.000 0.947 404 Q HN 0.718 nan 8.270 nan 0.000 0.462 405 F N -4.107 115.665 119.950 -0.297 0.000 2.747 405 F HA 0.553 5.081 4.527 0.002 0.000 0.305 405 F C 1.692 177.098 175.800 -0.657 0.000 1.065 405 F CA 0.096 57.851 58.000 -0.408 0.000 1.230 405 F CB -0.214 38.477 39.000 -0.516 0.000 1.027 405 F HN -0.138 nan 8.300 nan 0.000 0.607 406 A N 0.406 122.419 122.820 -1.344 0.000 2.081 406 A HA 0.083 4.404 4.320 0.001 0.000 0.214 406 A C 1.933 179.337 177.584 -0.298 0.000 1.158 406 A CA 0.463 51.880 52.037 -1.034 0.000 0.724 406 A CB -1.293 17.114 19.000 -0.987 0.000 0.826 406 A HN 0.463 nan 8.150 nan 0.000 0.463 407 F N 0.953 120.718 119.950 -0.308 0.000 2.063 407 F HA -0.289 4.239 4.527 0.001 0.000 0.298 407 F C 2.389 178.192 175.800 0.005 0.000 1.109 407 F CA 2.427 60.355 58.000 -0.120 0.000 1.212 407 F CB -0.099 38.837 39.000 -0.106 0.000 0.973 407 F HN 0.198 nan 8.300 nan 0.000 0.480 408 R N -0.774 119.926 120.500 0.334 0.000 2.096 408 R HA -0.207 4.134 4.340 0.001 0.000 0.235 408 R C 2.123 178.658 176.300 0.392 0.000 1.127 408 R CA 1.825 58.131 56.100 0.343 0.000 0.968 408 R CB -0.594 29.909 30.300 0.339 0.000 0.861 408 R HN 0.391 nan 8.270 nan 0.000 0.440 409 W N 0.102 121.477 121.300 0.126 0.000 2.342 409 W HA -0.171 4.490 4.660 0.001 0.000 0.297 409 W C 1.975 178.625 176.519 0.218 0.000 1.213 409 W CA 0.764 58.206 57.345 0.161 0.000 1.251 409 W CB -0.497 29.058 29.460 0.159 0.000 1.136 409 W HN 0.142 nan 8.180 nan 0.000 0.526 410 M N -1.057 118.736 119.600 0.323 0.000 2.191 410 M HA -0.062 4.418 4.480 0.001 0.000 0.262 410 M C 1.789 178.095 176.300 0.011 0.000 1.083 410 M CA 1.246 56.647 55.300 0.167 0.000 1.154 410 M CB -1.888 30.680 32.600 -0.054 0.000 1.344 410 M HN -0.005 nan 8.290 nan 0.000 0.431 411 N N 1.155 119.804 118.700 -0.084 0.000 2.149 411 N HA -0.154 4.586 4.740 0.001 0.000 0.188 411 N C 0.642 176.213 175.510 0.101 0.000 1.019 411 N CA 1.405 54.428 53.050 -0.046 0.000 0.857 411 N CB -0.063 38.380 38.487 -0.073 0.000 0.997 411 N HN 0.405 nan 8.380 nan 0.000 0.426 412 N N -0.490 118.287 118.700 0.128 0.000 2.187 412 N HA 0.313 5.054 4.740 0.001 0.000 0.212 412 N C -0.746 174.870 175.510 0.176 0.000 1.152 412 N CA -0.072 53.060 53.050 0.138 0.000 0.872 412 N CB 0.553 39.118 38.487 0.129 0.000 1.025 412 N HN 0.044 nan 8.380 nan 0.000 0.514 413 L N 0.942 122.240 121.223 0.125 0.000 3.677 413 L HA -0.277 4.064 4.340 0.001 0.000 0.464 413 L C -0.133 176.906 176.870 0.282 0.000 1.278 413 L CA -0.011 54.863 54.840 0.056 0.000 0.806 413 L CB -1.456 40.596 42.059 -0.011 0.000 1.610 413 L HN 0.333 nan 8.230 nan 0.000 0.867 414 L N -2.853 118.505 121.223 0.225 0.000 4.813 414 L HA -0.360 3.981 4.340 0.001 0.000 0.434 414 L C 1.881 178.691 176.870 -0.099 0.000 1.106 414 L CA 1.564 56.380 54.840 -0.041 0.000 0.991 414 L CB -1.057 40.880 42.059 -0.203 0.000 2.005 414 L HN 0.789 nan 8.230 nan 0.000 0.817 415 M N -2.042 117.554 119.600 -0.005 0.000 2.394 415 M HA -0.023 4.457 4.480 0.001 0.000 0.264 415 M C 1.807 178.053 176.300 -0.090 0.000 1.073 415 M CA 1.341 56.578 55.300 -0.105 0.000 1.111 415 M CB -0.177 32.334 32.600 -0.149 0.000 1.401 415 M HN 0.127 nan 8.290 nan 0.000 0.448 416 R N 1.081 121.566 120.500 -0.025 0.000 2.323 416 R HA 0.053 4.394 4.340 0.001 0.000 0.198 416 R C 0.678 176.965 176.300 -0.022 0.000 0.988 416 R CA 0.555 56.652 56.100 -0.004 0.000 1.041 416 R CB -0.131 30.208 30.300 0.065 0.000 0.926 416 R HN 0.566 nan 8.270 nan 0.000 0.476 417 E N 0.120 120.266 120.200 -0.091 0.000 2.498 417 E HA 0.216 4.567 4.350 0.001 0.000 0.203 417 E C 0.519 177.026 176.600 -0.154 0.000 1.013 417 E CA 0.109 56.444 56.400 -0.109 0.000 0.927 417 E CB 0.628 30.191 29.700 -0.228 0.000 1.012 417 E HN 0.174 nan 8.360 nan 0.000 0.482 418 L N 1.070 122.193 121.223 -0.167 0.000 2.350 418 L HA 0.460 4.801 4.340 0.001 0.000 0.260 418 L C -2.522 174.281 176.870 -0.112 0.000 1.015 418 L CA -2.463 52.285 54.840 -0.152 0.000 0.821 418 L CB 2.137 44.099 42.059 -0.163 0.000 1.370 418 L HN -0.268 nan 8.230 nan 0.000 0.416 419 P HA 0.058 nan 4.420 nan 0.000 0.272 419 P C 0.451 177.705 177.300 -0.077 0.000 1.223 419 P CA -0.469 62.601 63.100 -0.051 0.000 0.784 419 P CB 0.731 32.427 31.700 -0.007 0.000 0.923 420 L N 3.555 124.736 121.223 -0.071 0.000 2.043 420 L HA -0.217 4.124 4.340 0.001 0.000 0.212 420 L C 2.429 179.215 176.870 -0.140 0.000 1.075 420 L CA 1.895 56.668 54.840 -0.111 0.000 0.752 420 L CB -0.875 41.171 42.059 -0.022 0.000 0.891 420 L HN 0.372 nan 8.230 nan 0.000 0.432 421 R N -1.615 118.835 120.500 -0.084 0.000 2.105 421 R HA -0.166 4.175 4.340 0.001 0.000 0.239 421 R C 2.168 178.414 176.300 -0.091 0.000 1.135 421 R CA 1.828 57.877 56.100 -0.085 0.000 0.967 421 R CB -1.726 28.549 30.300 -0.043 0.000 0.861 421 R HN 0.421 nan 8.270 nan 0.000 0.442 422 C N 0.790 120.051 119.300 -0.065 0.000 2.466 422 C HA 0.027 4.488 4.460 0.001 0.000 0.278 422 C C 2.720 177.617 174.990 -0.155 0.000 1.288 422 C CA 1.061 60.053 59.018 -0.045 0.000 1.722 422 C CB -0.674 27.110 27.740 0.073 0.000 2.017 422 C HN 0.600 nan 8.230 nan 0.000 0.488 423 T N 1.620 116.018 114.554 -0.260 0.000 2.684 423 T HA -0.137 4.213 4.350 0.001 0.000 0.267 423 T C 1.652 175.997 174.700 -0.590 0.000 1.036 423 T CA 1.507 63.303 62.100 -0.507 0.000 1.148 423 T CB -0.326 68.150 68.868 -0.653 0.000 0.863 423 T HN 0.463 nan 8.240 nan 0.000 0.436 424 I N 0.805 121.143 120.570 -0.387 0.000 2.163 424 I HA -0.227 3.944 4.170 0.001 0.000 0.243 424 I C 2.765 178.894 176.117 0.019 0.000 1.085 424 I CA 1.334 62.544 61.300 -0.149 0.000 1.347 424 I CB -0.261 37.631 38.000 -0.180 0.000 1.044 424 I HN 0.083 nan 8.210 nan 0.000 0.408 425 R N 1.160 121.620 120.500 -0.066 0.000 2.096 425 R HA -0.179 4.162 4.340 0.001 0.000 0.235 425 R C 2.043 178.293 176.300 -0.083 0.000 1.127 425 R CA 1.527 57.602 56.100 -0.041 0.000 0.968 425 R CB -0.787 29.477 30.300 -0.061 0.000 0.861 425 R HN 0.278 nan 8.270 nan 0.000 0.440 426 L N -0.737 120.393 121.223 -0.156 0.000 2.056 426 L HA -0.046 4.295 4.340 0.001 0.000 0.207 426 L C 1.415 178.129 176.870 -0.260 0.000 1.078 426 L CA 1.633 56.317 54.840 -0.261 0.000 0.749 426 L CB -0.621 41.262 42.059 -0.292 0.000 0.901 426 L HN 0.240 nan 8.230 nan 0.000 0.433 427 W N 0.242 121.285 121.300 -0.428 0.000 2.595 427 W HA -0.045 4.615 4.660 0.001 0.000 0.257 427 W C 2.214 178.459 176.519 -0.457 0.000 1.267 427 W CA 0.271 57.328 57.345 -0.479 0.000 1.300 427 W CB -1.026 28.107 29.460 -0.544 0.000 1.120 427 W HN 0.237 nan 8.180 nan 0.000 0.618 428 D N -0.345 120.052 120.400 -0.006 0.000 2.126 428 D HA -0.180 4.461 4.640 0.001 0.000 0.190 428 D C 1.986 178.247 176.300 -0.064 0.000 1.001 428 D CA 2.610 56.629 54.000 0.031 0.000 0.841 428 D CB -0.818 40.053 40.800 0.118 0.000 0.949 428 D HN 0.068 nan 8.370 nan 0.000 0.446 429 T N 0.297 114.764 114.554 -0.145 0.000 2.857 429 T HA -0.124 4.226 4.350 0.001 0.000 0.266 429 T C 1.820 176.520 174.700 -0.000 0.000 1.048 429 T CA 0.620 62.558 62.100 -0.270 0.000 1.139 429 T CB -0.293 68.238 68.868 -0.562 0.000 0.874 429 T HN 0.114 nan 8.240 nan 0.000 0.455 430 Y N 1.999 122.248 120.300 -0.083 0.000 2.181 430 Y HA -0.057 4.494 4.550 0.001 0.000 0.288 430 Y C 2.592 178.432 175.900 -0.101 0.000 1.146 430 Y CA 0.414 58.479 58.100 -0.057 0.000 1.164 430 Y CB -1.023 37.339 38.460 -0.163 0.000 0.982 430 Y HN 0.339 nan 8.280 nan 0.000 0.515 431 Q N -0.855 118.939 119.800 -0.011 0.000 2.364 431 Q HA -0.100 4.241 4.340 0.001 0.000 0.207 431 Q C 2.245 178.259 176.000 0.022 0.000 0.970 431 Q CA 1.171 56.933 55.803 -0.069 0.000 0.888 431 Q CB -0.116 28.471 28.738 -0.252 0.000 0.951 431 Q HN 0.291 nan 8.270 nan 0.000 0.469 432 S N 0.373 116.113 115.700 0.067 0.000 2.428 432 S HA -0.047 4.424 4.470 0.001 0.000 0.230 432 S C 0.593 175.298 174.600 0.175 0.000 1.014 432 S CA 0.526 58.815 58.200 0.148 0.000 0.957 432 S CB 0.070 63.401 63.200 0.218 0.000 0.784 432 S HN 0.320 nan 8.310 nan 0.000 0.499 433 E N 1.692 121.989 120.200 0.162 0.000 2.391 433 E HA 0.262 4.613 4.350 0.001 0.000 0.255 433 E C -2.134 174.515 176.600 0.081 0.000 1.187 433 E CA -1.271 55.210 56.400 0.135 0.000 0.941 433 E CB -0.152 29.622 29.700 0.123 0.000 1.010 433 E HN 0.198 nan 8.360 nan 0.000 0.458 439 H N -0.377 118.734 119.070 0.069 0.000 2.502 439 H HA 0.456 5.013 4.556 0.001 0.000 0.283 439 H C 1.811 177.299 175.328 0.266 0.000 1.015 439 H CA 1.764 57.890 56.048 0.131 0.000 1.298 439 H CB -0.420 29.444 29.762 0.170 0.000 1.411 439 H HN 0.605 nan 8.280 nan 0.000 0.556 440 F N 0.787 120.802 119.950 0.110 0.000 2.206 440 F HA 0.010 4.538 4.527 0.001 0.000 0.298 440 F C 2.424 178.337 175.800 0.189 0.000 1.090 440 F CA 1.693 59.823 58.000 0.217 0.000 1.323 440 F CB -0.761 38.344 39.000 0.175 0.000 1.028 440 F HN 0.529 nan 8.300 nan 0.000 0.492 441 H N 0.023 118.968 119.070 -0.208 0.000 2.390 441 H HA -0.202 4.355 4.556 0.002 0.000 0.298 441 H C 2.131 177.389 175.328 -0.115 0.000 1.106 441 H CA 2.235 58.139 56.048 -0.240 0.000 1.297 441 H CB -0.578 29.003 29.762 -0.302 0.000 1.375 441 H HN 0.321 nan 8.280 nan 0.000 0.509 442 L N -0.403 120.708 121.223 -0.186 0.000 2.042 442 L HA -0.218 4.123 4.340 0.001 0.000 0.210 442 L C 1.638 178.312 176.870 -0.327 0.000 1.076 442 L CA 1.736 56.397 54.840 -0.298 0.000 0.749 442 L CB -0.866 40.969 42.059 -0.373 0.000 0.893 442 L HN 0.308 nan 8.230 nan 0.000 0.432 443 Y N -1.699 118.539 120.300 -0.104 0.000 2.373 443 Y HA -0.087 4.464 4.550 0.001 0.000 0.293 443 Y C 2.419 178.245 175.900 -0.123 0.000 1.129 443 Y CA 1.167 59.223 58.100 -0.073 0.000 1.226 443 Y CB -0.691 37.769 38.460 -0.001 0.000 1.000 443 Y HN -0.009 nan 8.280 nan 0.000 0.549 444 V N -1.705 118.115 119.914 -0.157 0.000 2.358 444 V HA -0.303 3.818 4.120 0.001 0.000 0.246 444 V C 2.296 178.393 176.094 0.005 0.000 1.047 444 V CA 1.586 63.825 62.300 -0.101 0.000 1.035 444 V CB -0.906 30.858 31.823 -0.098 0.000 0.658 444 V HN 0.507 nan 8.190 nan 0.000 0.452 445 C N 0.331 119.590 119.300 -0.068 0.000 2.429 445 C HA -0.109 4.352 4.460 0.001 0.000 0.277 445 C C 3.106 178.322 174.990 0.376 0.000 1.262 445 C CA 0.838 59.957 59.018 0.169 0.000 1.733 445 C CB -1.350 26.503 27.740 0.188 0.000 2.010 445 C HN 0.631 nan 8.230 nan 0.000 0.483 446 A N 0.621 123.577 122.820 0.227 0.000 1.877 446 A HA 0.035 4.356 4.320 0.001 0.000 0.216 446 A C 2.390 180.135 177.584 0.268 0.000 1.186 446 A CA 2.165 54.349 52.037 0.244 0.000 0.620 446 A CB -1.005 18.071 19.000 0.126 0.000 0.822 446 A HN 0.584 nan 8.150 nan 0.000 0.443 447 A N -1.350 121.616 122.820 0.243 0.000 1.940 447 A HA -0.083 4.238 4.320 0.001 0.000 0.219 447 A C 2.038 179.804 177.584 0.303 0.000 1.176 447 A CA 1.741 53.920 52.037 0.236 0.000 0.631 447 A CB -0.697 18.428 19.000 0.208 0.000 0.814 447 A HN 0.641 nan 8.150 nan 0.000 0.446 448 F N -0.168 119.885 119.950 0.172 0.000 2.113 448 F HA -0.088 4.440 4.527 0.002 0.000 0.297 448 F C 1.841 177.845 175.800 0.339 0.000 1.103 448 F CA 1.409 59.535 58.000 0.210 0.000 1.248 448 F CB -0.395 38.627 39.000 0.037 0.000 0.999 448 F HN 0.180 nan 8.300 nan 0.000 0.475 449 L N 0.338 121.831 121.223 0.451 0.000 2.083 449 L HA -0.162 4.179 4.340 0.001 0.000 0.209 449 L C 2.217 179.235 176.870 0.248 0.000 1.083 449 L CA 1.669 56.755 54.840 0.410 0.000 0.752 449 L CB -0.839 41.556 42.059 0.559 0.000 0.899 449 L HN 0.196 nan 8.230 nan 0.000 0.433 450 I N -0.931 119.759 120.570 0.201 0.000 2.353 450 I HA -0.273 3.897 4.170 0.001 0.000 0.248 450 I C 2.388 178.528 176.117 0.038 0.000 1.119 450 I CA 0.943 62.312 61.300 0.114 0.000 1.417 450 I CB -0.257 37.813 38.000 0.116 0.000 1.078 450 I HN 0.193 nan 8.210 nan 0.000 0.421 451 K N 0.913 121.306 120.400 -0.012 0.000 2.160 451 K HA -0.211 4.110 4.320 0.001 0.000 0.206 451 K C 0.889 177.242 176.600 -0.411 0.000 1.047 451 K CA 1.721 57.870 56.287 -0.230 0.000 0.930 451 K CB -0.348 31.992 32.500 -0.266 0.000 0.720 451 K HN 0.392 nan 8.250 nan 0.000 0.450 452 W N 1.391 122.677 121.300 -0.024 0.000 3.015 452 W HA 0.279 4.940 4.660 0.001 0.000 0.429 452 W C 1.040 177.530 176.519 -0.048 0.000 0.976 452 W CA -0.765 56.543 57.345 -0.061 0.000 2.086 452 W CB 0.346 29.707 29.460 -0.164 0.000 1.125 452 W HN 0.055 nan 8.180 nan 0.000 0.721 453 R N 0.242 120.807 120.500 0.108 0.000 2.092 453 R HA -0.066 4.275 4.340 0.001 0.000 0.231 453 R C 2.046 178.355 176.300 0.015 0.000 1.119 453 R CA 1.675 57.805 56.100 0.050 0.000 0.970 453 R CB -0.782 29.527 30.300 0.015 0.000 0.864 453 R HN 0.170 nan 8.270 nan 0.000 0.440 454 K N 1.763 122.182 120.400 0.033 0.000 2.062 454 K HA -0.099 4.222 4.320 0.001 0.000 0.205 454 K C 1.915 178.527 176.600 0.020 0.000 1.051 454 K CA 1.702 57.995 56.287 0.011 0.000 0.941 454 K CB -0.531 31.983 32.500 0.023 0.000 0.719 454 K HN 0.458 nan 8.250 nan 0.000 0.440 455 E N 0.404 120.656 120.200 0.087 0.000 2.106 455 E HA 0.017 4.368 4.350 0.001 0.000 0.192 455 E C 1.943 178.550 176.600 0.012 0.000 0.984 455 E CA 1.117 57.559 56.400 0.070 0.000 0.806 455 E CB -0.280 29.506 29.700 0.143 0.000 0.750 455 E HN 0.581 nan 8.360 nan 0.000 0.458 456 I N 0.403 120.987 120.570 0.024 0.000 2.127 456 I HA -0.283 3.888 4.170 0.001 0.000 0.241 456 I C 2.051 178.117 176.117 -0.085 0.000 1.075 456 I CA 1.144 62.447 61.300 0.005 0.000 1.334 456 I CB -0.193 37.834 38.000 0.045 0.000 1.040 456 I HN 0.093 nan 8.210 nan 0.000 0.405 457 L N 0.069 121.158 121.223 -0.224 0.000 2.201 457 L HA -0.209 4.132 4.340 0.001 0.000 0.212 457 L C 1.920 178.631 176.870 -0.265 0.000 1.105 457 L CA 1.107 55.638 54.840 -0.514 0.000 0.775 457 L CB -0.564 41.288 42.059 -0.346 0.000 0.913 457 L HN 0.276 nan 8.230 nan 0.000 0.440 458 D N -0.105 120.235 120.400 -0.099 0.000 2.348 458 D HA -0.130 4.511 4.640 0.001 0.000 0.216 458 D C 0.813 177.110 176.300 -0.006 0.000 0.970 458 D CA 0.314 54.295 54.000 -0.032 0.000 0.889 458 D CB 0.236 41.026 40.800 -0.016 0.000 0.912 458 D HN 0.116 nan 8.370 nan 0.000 0.524 459 E N 0.020 120.228 120.200 0.015 0.000 2.301 459 E HA 0.221 4.572 4.350 0.001 0.000 0.275 459 E C -0.242 176.313 176.600 -0.075 0.000 1.030 459 E CA 0.010 56.394 56.400 -0.027 0.000 0.852 459 E CB 1.120 30.789 29.700 -0.052 0.000 1.060 459 E HN 0.133 nan 8.360 nan 0.000 0.401 460 E N 2.349 122.412 120.200 -0.227 0.000 2.812 460 E HA 0.184 4.535 4.350 0.001 0.000 0.211 460 E C -1.203 175.068 176.600 -0.548 0.000 0.986 460 E CA -0.128 56.084 56.400 -0.315 0.000 1.119 460 E CB 0.386 30.061 29.700 -0.041 0.000 1.046 460 E HN 0.531 nan 8.360 nan 0.000 0.474 461 D N -2.043 117.932 120.400 -0.708 0.000 2.653 461 D HA 0.023 4.664 4.640 0.001 0.000 0.258 461 D C 0.176 176.293 176.300 -0.305 0.000 1.252 461 D CA -0.833 52.913 54.000 -0.423 0.000 0.777 461 D CB 0.017 40.764 40.800 -0.088 0.000 1.339 461 D HN -0.162 nan 8.370 nan 0.000 0.422 462 F N 0.617 120.494 119.950 -0.123 0.000 2.065 462 F HA -0.225 4.303 4.527 0.001 0.000 0.298 462 F C 2.092 177.828 175.800 -0.106 0.000 1.112 462 F CA 1.960 59.920 58.000 -0.067 0.000 1.212 462 F CB -0.233 38.767 39.000 -0.000 0.000 0.975 462 F HN 0.447 nan 8.300 nan 0.000 0.476 463 Q N -0.136 119.556 119.800 -0.181 0.000 2.020 463 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 463 Q C 2.547 178.379 176.000 -0.280 0.000 0.982 463 Q CA 1.467 57.110 55.803 -0.267 0.000 0.838 463 Q CB -0.995 27.708 28.738 -0.057 0.000 0.899 463 Q HN 0.620 nan 8.270 nan 0.000 0.423 464 G N 1.066 109.738 108.800 -0.213 0.000 2.440 464 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 464 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 464 G C 1.369 176.126 174.900 -0.238 0.000 1.154 464 G CA 0.760 45.741 45.100 -0.197 0.000 0.767 464 G HN 0.229 nan 8.290 nan 0.000 0.552 465 L N -0.132 120.913 121.223 -0.296 0.000 2.044 465 L HA 0.172 4.513 4.340 0.001 0.000 0.205 465 L C 2.524 179.186 176.870 -0.345 0.000 1.075 465 L CA 1.353 56.026 54.840 -0.278 0.000 0.747 465 L CB -0.651 41.249 42.059 -0.265 0.000 0.903 465 L HN 0.177 nan 8.230 nan 0.000 0.435 466 L N -0.807 120.126 121.223 -0.484 0.000 2.046 466 L HA -0.204 4.137 4.340 0.001 0.000 0.208 466 L C 2.521 179.203 176.870 -0.314 0.000 1.077 466 L CA 2.103 56.657 54.840 -0.478 0.000 0.747 466 L CB -0.635 40.998 42.059 -0.710 0.000 0.896 466 L HN 0.450 nan 8.230 nan 0.000 0.432 467 M N -1.525 117.905 119.600 -0.283 0.000 2.065 467 M HA -0.258 4.223 4.480 0.001 0.000 0.259 467 M C 2.212 178.403 176.300 -0.183 0.000 1.069 467 M CA 2.274 57.456 55.300 -0.196 0.000 1.110 467 M CB -0.317 32.177 32.600 -0.176 0.000 1.328 467 M HN 0.386 nan 8.290 nan 0.000 0.405 468 L N 0.991 122.090 121.223 -0.207 0.000 2.013 468 L HA -0.209 4.132 4.340 0.001 0.000 0.212 468 L C 2.056 178.790 176.870 -0.228 0.000 1.073 468 L CA 1.938 56.644 54.840 -0.224 0.000 0.753 468 L CB -0.842 41.091 42.059 -0.211 0.000 0.890 468 L HN 0.419 nan 8.230 nan 0.000 0.432 469 L N -1.039 120.041 121.223 -0.240 0.000 2.131 469 L HA -0.219 4.122 4.340 0.001 0.000 0.210 469 L C 2.379 179.272 176.870 0.038 0.000 1.092 469 L CA 1.275 55.979 54.840 -0.228 0.000 0.759 469 L CB -0.500 41.181 42.059 -0.630 0.000 0.903 469 L HN 0.416 nan 8.230 nan 0.000 0.435 470 Q N -0.322 119.479 119.800 0.003 0.000 2.403 470 Q HA 0.020 4.361 4.340 0.001 0.000 0.203 470 Q C -0.139 175.901 176.000 0.066 0.000 0.932 470 Q CA 0.328 56.202 55.803 0.120 0.000 0.945 470 Q CB 0.279 29.046 28.738 0.048 0.000 1.045 470 Q HN 0.516 nan 8.270 nan 0.000 0.511 471 N N -0.195 118.475 118.700 -0.050 0.000 2.636 471 N HA 0.190 4.931 4.740 0.001 0.000 0.287 471 N C -1.298 174.036 175.510 -0.293 0.000 1.817 471 N CA -0.152 52.819 53.050 -0.132 0.000 0.842 471 N CB 0.886 39.294 38.487 -0.133 0.000 1.353 471 N HN -0.024 nan 8.380 nan 0.000 0.500 472 L N 1.432 122.428 121.223 -0.379 0.000 2.514 472 L HA 0.159 4.500 4.340 0.001 0.000 0.280 472 L C -1.561 174.805 176.870 -0.839 0.000 1.223 472 L CA -0.985 53.353 54.840 -0.836 0.000 0.864 472 L CB 0.168 41.522 42.059 -1.175 0.000 1.118 472 L HN 0.078 nan 8.230 nan 0.000 0.494 473 P HA 0.077 nan 4.420 nan 0.000 0.247 473 P C 0.305 177.316 177.300 -0.482 0.000 1.756 473 P CA -0.258 62.462 63.100 -0.632 0.000 1.117 473 P CB 0.056 31.476 31.700 -0.467 0.000 1.869 474 T N -3.352 110.878 114.554 -0.540 0.000 3.092 474 T HA 0.118 4.469 4.350 0.001 0.000 0.258 474 T C 2.016 176.499 174.700 -0.360 0.000 1.031 474 T CA 0.352 61.991 62.100 -0.768 0.000 0.925 474 T CB -0.963 67.388 68.868 -0.862 0.000 1.036 474 T HN 0.038 nan 8.240 nan 0.000 0.544 475 I N 1.301 121.695 120.570 -0.293 0.000 2.248 475 I HA -0.163 4.008 4.170 0.001 0.000 0.248 475 I C 2.286 178.298 176.117 -0.175 0.000 1.107 475 I CA 2.082 63.215 61.300 -0.279 0.000 1.373 475 I CB -1.713 36.027 38.000 -0.434 0.000 1.055 475 I HN 0.708 nan 8.210 nan 0.000 0.418 476 H N -2.518 116.626 119.070 0.123 0.000 2.539 476 H HA 0.174 4.731 4.556 0.002 0.000 0.269 476 H C 0.340 175.857 175.328 0.315 0.000 0.980 476 H CA -0.407 55.752 56.048 0.185 0.000 1.152 476 H CB -0.022 29.843 29.762 0.172 0.000 1.407 476 H HN 0.721 nan 8.280 nan 0.000 0.564 477 W N 1.616 122.998 121.300 0.137 0.000 2.148 477 W HA 0.347 5.008 4.660 0.001 0.000 0.347 477 W C 0.960 177.511 176.519 0.054 0.000 1.288 477 W CA 0.309 57.716 57.345 0.103 0.000 1.252 477 W CB 0.338 29.864 29.460 0.109 0.000 1.156 477 W HN 0.178 nan 8.180 nan 0.000 0.580 478 G N 0.840 109.746 108.800 0.177 0.000 2.911 478 G HA2 0.110 4.071 3.960 0.001 0.000 0.299 478 G HA3 0.110 4.071 3.960 0.001 0.000 0.299 478 G C 0.420 175.316 174.900 -0.006 0.000 1.283 478 G CA -0.606 44.537 45.100 0.071 0.000 0.805 478 G HN 0.281 nan 8.290 nan 0.000 0.548 479 N N 0.395 119.079 118.700 -0.027 0.000 2.137 479 N HA -0.124 4.617 4.740 0.001 0.000 0.190 479 N C 2.347 177.807 175.510 -0.082 0.000 1.017 479 N CA 1.905 54.925 53.050 -0.051 0.000 0.859 479 N CB -0.490 37.972 38.487 -0.042 0.000 1.002 479 N HN 0.786 nan 8.380 nan 0.000 0.428 480 E N 1.439 121.583 120.200 -0.094 0.000 2.070 480 E HA -0.225 4.126 4.350 0.001 0.000 0.197 480 E C 1.917 178.393 176.600 -0.208 0.000 1.004 480 E CA 1.786 58.113 56.400 -0.123 0.000 0.805 480 E CB -0.770 28.862 29.700 -0.114 0.000 0.744 480 E HN 0.537 nan 8.360 nan 0.000 0.451 481 E N -0.287 119.709 120.200 -0.341 0.000 2.112 481 E HA 0.032 4.383 4.350 0.001 0.000 0.190 481 E C 2.088 178.382 176.600 -0.511 0.000 0.979 481 E CA 0.707 56.717 56.400 -0.651 0.000 0.814 481 E CB 0.109 28.961 29.700 -1.412 0.000 0.762 481 E HN 0.518 nan 8.360 nan 0.000 0.460 482 I N 0.500 120.904 120.570 -0.276 0.000 2.315 482 I HA -0.089 4.082 4.170 0.001 0.000 0.248 482 I C 2.261 178.320 176.117 -0.097 0.000 1.117 482 I CA 1.408 62.636 61.300 -0.121 0.000 1.404 482 I CB -1.531 36.437 38.000 -0.053 0.000 1.071 482 I HN 0.161 nan 8.210 nan 0.000 0.419 483 G N 1.343 110.086 108.800 -0.094 0.000 2.446 483 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 483 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 483 G C 1.768 176.662 174.900 -0.009 0.000 1.168 483 G CA 0.395 45.472 45.100 -0.039 0.000 0.771 483 G HN 0.292 nan 8.290 nan 0.000 0.551 484 L N -0.332 120.848 121.223 -0.072 0.000 2.083 484 L HA -0.017 4.324 4.340 0.001 0.000 0.209 484 L C 2.749 179.614 176.870 -0.008 0.000 1.083 484 L CA 0.594 55.403 54.840 -0.052 0.000 0.752 484 L CB -0.536 41.446 42.059 -0.129 0.000 0.899 484 L HN 0.238 nan 8.230 nan 0.000 0.433 485 L N 0.121 121.318 121.223 -0.042 0.000 2.046 485 L HA -0.192 4.149 4.340 0.001 0.000 0.208 485 L C 2.363 179.307 176.870 0.124 0.000 1.077 485 L CA 1.679 56.548 54.840 0.048 0.000 0.747 485 L CB -0.344 41.758 42.059 0.072 0.000 0.896 485 L HN 0.083 nan 8.230 nan 0.000 0.432 486 L N -0.809 120.488 121.223 0.123 0.000 2.093 486 L HA -0.137 4.204 4.340 0.001 0.000 0.208 486 L C 2.644 179.813 176.870 0.498 0.000 1.085 486 L CA 1.066 56.062 54.840 0.260 0.000 0.755 486 L CB -0.862 41.240 42.059 0.071 0.000 0.904 486 L HN 0.361 nan 8.230 nan 0.000 0.435 487 A N -0.148 122.895 122.820 0.371 0.000 1.898 487 A HA -0.234 4.087 4.320 0.001 0.000 0.216 487 A C 2.206 180.001 177.584 0.351 0.000 1.181 487 A CA 1.783 54.046 52.037 0.377 0.000 0.620 487 A CB -0.406 18.720 19.000 0.210 0.000 0.819 487 A HN 0.367 nan 8.150 nan 0.000 0.442 488 E N 0.431 120.786 120.200 0.258 0.000 2.106 488 E HA -0.042 4.309 4.350 0.001 0.000 0.192 488 E C 1.944 178.716 176.600 0.286 0.000 0.984 488 E CA 1.539 58.075 56.400 0.227 0.000 0.806 488 E CB -0.464 29.328 29.700 0.154 0.000 0.750 488 E HN 0.453 nan 8.360 nan 0.000 0.458 489 A N -0.460 122.553 122.820 0.322 0.000 1.930 489 A HA -0.152 4.169 4.320 0.001 0.000 0.217 489 A C 2.217 180.096 177.584 0.492 0.000 1.175 489 A CA 1.426 53.648 52.037 0.309 0.000 0.627 489 A CB -1.024 18.003 19.000 0.045 0.000 0.815 489 A HN 0.513 nan 8.150 nan 0.000 0.443 490 Y N 0.421 121.071 120.300 0.583 0.000 2.165 490 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 490 Y C 2.566 178.626 175.900 0.266 0.000 1.155 490 Y CA 2.301 60.697 58.100 0.495 0.000 1.164 490 Y CB -0.239 38.451 38.460 0.383 0.000 0.978 490 Y HN 0.325 nan 8.280 nan 0.000 0.513 491 R N 0.206 120.931 120.500 0.375 0.000 2.083 491 R HA -0.184 4.157 4.340 0.001 0.000 0.237 491 R C 2.160 178.572 176.300 0.188 0.000 1.137 491 R CA 2.040 58.282 56.100 0.236 0.000 0.951 491 R CB -0.535 29.892 30.300 0.210 0.000 0.851 491 R HN 0.469 nan 8.270 nan 0.000 0.434 492 L N 0.751 122.116 121.223 0.237 0.000 2.046 492 L HA -0.174 4.167 4.340 0.001 0.000 0.208 492 L C 2.806 179.756 176.870 0.133 0.000 1.077 492 L CA 1.630 56.676 54.840 0.344 0.000 0.747 492 L CB -0.524 41.766 42.059 0.386 0.000 0.896 492 L HN 0.296 nan 8.230 nan 0.000 0.432 493 K N -0.430 119.800 120.400 -0.283 0.000 2.057 493 K HA -0.262 4.059 4.320 0.001 0.000 0.207 493 K C 2.303 178.666 176.600 -0.395 0.000 1.049 493 K CA 1.645 57.401 56.287 -0.885 0.000 0.931 493 K CB -0.251 31.766 32.500 -0.806 0.000 0.714 493 K HN 0.127 nan 8.250 nan 0.000 0.440 494 Y N 0.737 120.803 120.300 -0.389 0.000 2.145 494 Y HA -0.203 4.348 4.550 0.001 0.000 0.286 494 Y C 2.040 177.816 175.900 -0.207 0.000 1.145 494 Y CA 1.703 59.614 58.100 -0.315 0.000 1.148 494 Y CB 0.031 38.313 38.460 -0.298 0.000 0.981 494 Y HN 0.055 nan 8.280 nan 0.000 0.507 495 M N -1.464 118.155 119.600 0.032 0.000 2.419 495 M HA -0.064 4.417 4.480 0.001 0.000 0.264 495 M C 0.790 176.781 176.300 -0.515 0.000 1.082 495 M CA 1.227 56.400 55.300 -0.211 0.000 1.119 495 M CB -0.992 31.429 32.600 -0.299 0.000 1.398 495 M HN 0.275 nan 8.290 nan 0.000 0.453 496 F N -0.667 119.265 119.950 -0.031 0.000 2.654 496 F HA 0.370 4.898 4.527 0.001 0.000 0.303 496 F C 1.923 177.709 175.800 -0.023 0.000 1.099 496 F CA -0.171 57.836 58.000 0.011 0.000 1.270 496 F CB -0.715 38.354 39.000 0.115 0.000 1.024 496 F HN 0.041 nan 8.300 nan 0.000 0.548 497 A N -0.305 122.487 122.820 -0.047 0.000 2.125 497 A HA -0.149 4.172 4.320 0.001 0.000 0.219 497 A C 1.151 178.704 177.584 -0.052 0.000 1.156 497 A CA 1.808 53.793 52.037 -0.087 0.000 0.671 497 A CB -0.535 18.315 19.000 -0.250 0.000 0.794 497 A HN 0.334 nan 8.150 nan 0.000 0.459 498 D N -1.073 119.296 120.400 -0.052 0.000 2.431 498 D HA 0.428 5.069 4.640 0.001 0.000 0.213 498 D C 0.337 176.645 176.300 0.012 0.000 1.130 498 D CA 0.481 54.459 54.000 -0.038 0.000 0.834 498 D CB 0.591 41.345 40.800 -0.077 0.000 0.985 498 D HN 0.404 nan 8.370 nan 0.000 0.504 499 A N 1.642 124.504 122.820 0.070 0.000 2.310 499 A HA 0.594 4.915 4.320 0.001 0.000 0.299 499 A C -1.808 175.821 177.584 0.076 0.000 1.147 499 A CA -0.938 51.159 52.037 0.100 0.000 0.818 499 A CB 0.206 19.329 19.000 0.206 0.000 1.096 499 A HN 0.004 nan 8.150 nan 0.000 0.495 500 P HA 0.000 nan 4.420 nan 0.000 0.216 500 P CA 0.000 63.119 63.100 0.032 0.000 0.800 500 P CB 0.000 31.712 31.700 0.020 0.000 0.726