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 3nfh_1_A DATA FIRST_RESID 185 DATA SEQUENCE DRPTPLANID ATDVEQIYPI ESIIPKKELQ FIRVSSILKE ADKEKKLELF DATA SEQUENCE PYQNNSKYVA KKLDSLTQPS QMTKLQLLYY LSLLLGVYEN RRVNNKTKLL DATA SEQUENCE ERLNSPPEIL VDGILSRFTV IKPXXXXXXX XRSYFIDPQN EDKILCYILA DATA SEQUENCE IIMHLDNFIV EITPLAHELN LKPSKVVSLF RVLGAIVKGA TVAQAEAFGI DATA SEQUENCE PKSTAASYKI ATMKV 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 185 D HA 0.000 nan 4.640 nan 0.000 0.175 185 D C 0.000 176.305 176.300 0.009 0.000 2.045 185 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 185 D CB 0.000 40.805 40.800 0.008 0.000 0.688 186 R N 0.940 121.454 120.500 0.023 0.000 2.573 186 R HA 0.453 4.792 4.340 -0.002 0.000 0.272 186 R C -1.701 174.627 176.300 0.046 0.000 1.009 186 R CA -1.320 54.801 56.100 0.036 0.000 1.059 186 R CB 0.497 30.827 30.300 0.050 0.000 1.112 186 R HN 0.249 nan 8.270 nan 0.000 0.517 187 P HA -0.044 nan 4.420 nan 0.000 0.236 187 P C 0.275 177.654 177.300 0.132 0.000 1.177 187 P CA 0.657 63.804 63.100 0.078 0.000 0.773 187 P CB 0.194 31.922 31.700 0.047 0.000 0.878 188 T N -2.803 111.789 114.554 0.064 0.000 2.918 188 T HA 0.497 4.846 4.350 -0.002 0.000 0.283 188 T C -2.754 171.885 174.700 -0.102 0.000 1.001 188 T CA -2.377 59.687 62.100 -0.060 0.000 1.041 188 T CB 0.733 69.558 68.868 -0.073 0.000 1.028 188 T HN -0.199 nan 8.240 nan 0.000 0.511 189 P HA 0.185 nan 4.420 nan 0.000 0.270 189 P C -0.358 176.948 177.300 0.010 0.000 1.223 189 P CA -0.697 62.131 63.100 -0.453 0.000 0.785 189 P CB 0.244 31.514 31.700 -0.717 0.000 0.923 190 L N 1.706 122.983 121.223 0.090 0.000 2.534 190 L HA 0.245 4.584 4.340 -0.002 0.000 0.271 190 L C 0.340 177.319 176.870 0.182 0.000 1.178 190 L CA 0.331 55.247 54.840 0.127 0.000 0.907 190 L CB -0.666 41.445 42.059 0.086 0.000 1.164 190 L HN 0.388 nan 8.230 nan 0.000 0.482 191 A N 4.114 127.031 122.820 0.162 0.000 2.351 191 A HA 0.298 4.617 4.320 -0.002 0.000 0.257 191 A C 0.029 177.596 177.584 -0.029 0.000 1.087 191 A CA -0.523 51.518 52.037 0.007 0.000 0.798 191 A CB 0.142 19.088 19.000 -0.089 0.000 1.033 191 A HN 0.755 nan 8.150 nan 0.000 0.488 192 N N 1.453 120.101 118.700 -0.086 0.000 2.437 192 N HA 0.168 4.907 4.740 -0.002 0.000 0.243 192 N C 0.783 176.245 175.510 -0.080 0.000 1.041 192 N CA -0.450 52.565 53.050 -0.058 0.000 0.940 192 N CB 0.229 38.687 38.487 -0.049 0.000 1.133 192 N HN 0.565 nan 8.380 nan 0.000 0.506 193 I N -0.538 120.000 120.570 -0.052 0.000 2.756 193 I HA 0.026 4.195 4.170 -0.002 0.000 0.262 193 I C 0.144 176.230 176.117 -0.051 0.000 1.225 193 I CA 1.130 62.398 61.300 -0.052 0.000 1.472 193 I CB 0.083 38.065 38.000 -0.030 0.000 1.094 193 I HN 0.158 nan 8.210 nan 0.000 0.454 194 D N 2.263 122.635 120.400 -0.046 0.000 2.339 194 D HA 0.273 4.912 4.640 -0.002 0.000 0.217 194 D C 1.057 177.324 176.300 -0.054 0.000 1.050 194 D CA 0.313 54.287 54.000 -0.042 0.000 0.856 194 D CB 0.309 41.091 40.800 -0.030 0.000 0.922 194 D HN 0.464 nan 8.370 nan 0.000 0.518 195 A N 0.825 123.601 122.820 -0.074 0.000 2.546 195 A HA 0.211 4.530 4.320 -0.002 0.000 0.243 195 A C 1.423 178.953 177.584 -0.089 0.000 1.063 195 A CA 0.470 52.452 52.037 -0.091 0.000 0.757 195 A CB 0.174 19.094 19.000 -0.134 0.000 0.991 195 A HN 0.201 nan 8.150 nan 0.000 0.503 196 T N -1.310 113.194 114.554 -0.083 0.000 3.003 196 T HA 0.231 4.580 4.350 -0.002 0.000 0.261 196 T C 0.066 174.710 174.700 -0.094 0.000 1.003 196 T CA 0.396 62.450 62.100 -0.077 0.000 0.917 196 T CB 0.104 68.938 68.868 -0.055 0.000 1.084 196 T HN 0.639 nan 8.240 nan 0.000 0.522 197 D N 1.351 121.678 120.400 -0.122 0.000 2.738 197 D HA 0.280 4.919 4.640 -0.002 0.000 0.237 197 D C 1.669 177.814 176.300 -0.258 0.000 1.123 197 D CA -0.391 53.513 54.000 -0.160 0.000 0.856 197 D CB 2.952 43.677 40.800 -0.126 0.000 1.552 197 D HN -0.013 nan 8.370 nan 0.000 0.480 198 V N 1.895 121.583 119.914 -0.376 0.000 2.380 198 V HA -0.244 3.875 4.120 -0.002 0.000 0.251 198 V C 1.747 177.277 176.094 -0.940 0.000 1.063 198 V CA 1.649 63.563 62.300 -0.643 0.000 1.055 198 V CB -0.790 30.573 31.823 -0.766 0.000 0.657 198 V HN 0.536 nan 8.190 nan 0.000 0.455 199 E N 0.112 119.837 120.200 -0.790 0.000 2.204 199 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 199 E C 2.272 178.818 176.600 -0.089 0.000 0.990 199 E CA 1.375 57.525 56.400 -0.416 0.000 0.821 199 E CB -0.190 29.465 29.700 -0.074 0.000 0.750 199 E HN 0.631 nan 8.360 nan 0.000 0.477 200 Q N -0.316 119.402 119.800 -0.138 0.000 2.424 200 Q HA 0.069 4.408 4.340 -0.002 0.000 0.204 200 Q C 2.005 177.946 176.000 -0.100 0.000 0.933 200 Q CA 0.332 56.100 55.803 -0.058 0.000 0.929 200 Q CB 0.242 28.943 28.738 -0.061 0.000 1.037 200 Q HN 0.416 nan 8.270 nan 0.000 0.511 201 I N -0.368 120.074 120.570 -0.213 0.000 2.127 201 I HA -0.258 3.911 4.170 -0.002 0.000 0.241 201 I C 0.179 176.026 176.117 -0.451 0.000 1.075 201 I CA 1.350 62.424 61.300 -0.376 0.000 1.334 201 I CB -0.041 37.663 38.000 -0.493 0.000 1.040 201 I HN 0.049 nan 8.210 nan 0.000 0.405 202 Y N 1.125 121.483 120.300 0.096 0.000 2.919 202 Y HA 0.377 4.926 4.550 -0.002 0.000 0.341 202 Y C -2.311 173.744 175.900 0.259 0.000 1.045 202 Y CA -3.754 54.436 58.100 0.150 0.000 1.218 202 Y CB -0.346 38.213 38.460 0.164 0.000 1.137 202 Y HN -0.034 nan 8.280 nan 0.000 0.577 203 P HA 0.013 nan 4.420 nan 0.000 0.269 203 P C 1.102 178.475 177.300 0.121 0.000 1.215 203 P CA -0.100 63.106 63.100 0.178 0.000 0.780 203 P CB 1.185 32.942 31.700 0.096 0.000 0.898 204 I N 1.169 121.752 120.570 0.022 0.000 2.194 204 I HA -0.235 3.934 4.170 -0.002 0.000 0.246 204 I C 2.097 178.214 176.117 0.001 0.000 1.093 204 I CA 1.873 63.141 61.300 -0.054 0.000 1.355 204 I CB -1.645 36.306 38.000 -0.083 0.000 1.046 204 I HN 0.452 nan 8.210 nan 0.000 0.413 205 E N 1.271 121.484 120.200 0.022 0.000 2.171 205 E HA -0.188 4.161 4.350 -0.002 0.000 0.197 205 E C 2.235 178.870 176.600 0.059 0.000 0.997 205 E CA 1.712 58.130 56.400 0.031 0.000 0.810 205 E CB -0.105 29.613 29.700 0.030 0.000 0.738 205 E HN 0.312 nan 8.360 nan 0.000 0.467 206 S N -0.926 114.821 115.700 0.078 0.000 2.436 206 S HA 0.069 4.538 4.470 -0.002 0.000 0.228 206 S C 1.717 176.390 174.600 0.122 0.000 1.014 206 S CA 0.789 59.047 58.200 0.097 0.000 0.950 206 S CB -0.088 63.178 63.200 0.110 0.000 0.784 206 S HN 0.302 nan 8.310 nan 0.000 0.504 207 I N 0.420 121.056 120.570 0.111 0.000 2.429 207 I HA 0.163 4.332 4.170 -0.002 0.000 0.247 207 I C 0.066 176.357 176.117 0.289 0.000 1.099 207 I CA 0.907 62.334 61.300 0.213 0.000 1.422 207 I CB 0.199 38.270 38.000 0.119 0.000 1.112 207 I HN 0.084 nan 8.210 nan 0.000 0.430 208 I N 1.369 121.971 120.570 0.055 0.000 2.439 208 I HA 0.322 4.492 4.170 -0.002 0.000 0.285 208 I C -2.588 173.506 176.117 -0.037 0.000 1.021 208 I CA -2.124 59.102 61.300 -0.122 0.000 1.091 208 I CB 1.646 39.440 38.000 -0.343 0.000 1.242 208 I HN -0.272 nan 8.210 nan 0.000 0.439 209 P HA 0.048 nan 4.420 nan 0.000 0.266 209 P C 0.627 177.927 177.300 0.000 0.000 1.195 209 P CA -0.231 62.879 63.100 0.017 0.000 0.768 209 P CB 0.899 32.620 31.700 0.035 0.000 0.838 210 K N 2.753 123.156 120.400 0.005 0.000 2.089 210 K HA -0.251 4.068 4.320 -0.002 0.000 0.210 210 K C 1.479 178.084 176.600 0.009 0.000 1.048 210 K CA 1.843 58.128 56.287 -0.003 0.000 0.926 210 K CB -0.094 32.406 32.500 0.000 0.000 0.714 210 K HN 0.314 nan 8.250 nan 0.000 0.448 211 K N 0.168 120.592 120.400 0.040 0.000 2.209 211 K HA -0.148 4.171 4.320 -0.002 0.000 0.204 211 K C 1.726 178.443 176.600 0.194 0.000 1.048 211 K CA 1.463 57.806 56.287 0.092 0.000 0.940 211 K CB 0.053 32.612 32.500 0.099 0.000 0.729 211 K HN 0.304 nan 8.250 nan 0.000 0.451 212 E N 0.420 120.708 120.200 0.147 0.000 2.385 212 E HA -0.012 4.337 4.350 -0.002 0.000 0.194 212 E C 1.750 178.445 176.600 0.159 0.000 1.013 212 E CA 0.101 56.628 56.400 0.212 0.000 0.866 212 E CB 0.166 29.908 29.700 0.069 0.000 0.832 212 E HN 0.218 nan 8.360 nan 0.000 0.500 213 L N 1.292 122.528 121.223 0.023 0.000 2.046 213 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 213 L C 2.758 179.566 176.870 -0.104 0.000 1.077 213 L CA 1.473 56.281 54.840 -0.054 0.000 0.747 213 L CB -0.565 41.452 42.059 -0.071 0.000 0.896 213 L HN 0.208 nan 8.230 nan 0.000 0.432 214 Q N -0.313 119.367 119.800 -0.200 0.000 2.439 214 Q HA -0.178 4.161 4.340 -0.002 0.000 0.211 214 Q C 1.472 177.205 176.000 -0.446 0.000 0.978 214 Q CA 1.580 57.161 55.803 -0.370 0.000 0.897 214 Q CB -0.289 28.133 28.738 -0.527 0.000 0.956 214 Q HN 0.430 nan 8.270 nan 0.000 0.483 215 F N 0.710 120.614 119.950 -0.078 0.000 2.765 215 F HA 0.343 4.870 4.527 -0.000 0.000 0.302 215 F C 0.378 176.092 175.800 -0.144 0.000 1.111 215 F CA -0.282 57.671 58.000 -0.078 0.000 1.359 215 F CB 0.523 39.502 39.000 -0.036 0.000 1.097 215 F HN -0.028 nan 8.300 nan 0.000 0.577 216 I N 1.596 122.113 120.570 -0.089 0.000 2.310 216 I HA 0.230 4.399 4.170 -0.002 0.000 0.287 216 I C -0.324 175.580 176.117 -0.355 0.000 1.073 216 I CA -0.404 60.703 61.300 -0.323 0.000 1.216 216 I CB 0.350 38.209 38.000 -0.235 0.000 1.415 216 I HN -0.127 nan 8.210 nan 0.000 0.480 217 R N 4.753 125.017 120.500 -0.393 0.000 2.196 217 R HA 0.238 4.577 4.340 -0.002 0.000 0.340 217 R C 0.881 177.011 176.300 -0.282 0.000 1.043 217 R CA -0.274 55.672 56.100 -0.258 0.000 0.883 217 R CB 1.177 31.382 30.300 -0.158 0.000 1.078 217 R HN 0.629 nan 8.270 nan 0.000 0.462 218 V N -0.980 118.817 119.914 -0.196 0.000 3.477 218 V HA 0.113 4.232 4.120 -0.002 0.000 0.297 218 V C 1.279 177.331 176.094 -0.069 0.000 1.433 218 V CA 0.230 62.445 62.300 -0.140 0.000 1.052 218 V CB 1.027 32.787 31.823 -0.106 0.000 0.895 218 V HN 0.550 nan 8.190 nan 0.000 0.438 219 S N 1.912 117.574 115.700 -0.063 0.000 2.365 219 S HA -0.207 4.262 4.470 -0.002 0.000 0.225 219 S C 2.150 176.738 174.600 -0.020 0.000 1.039 219 S CA 2.329 60.508 58.200 -0.035 0.000 1.033 219 S CB -0.413 62.764 63.200 -0.037 0.000 0.887 219 S HN 0.726 nan 8.310 nan 0.000 0.447 220 S N 1.311 116.996 115.700 -0.025 0.000 2.368 220 S HA 0.003 4.473 4.470 -0.002 0.000 0.225 220 S C 1.797 176.401 174.600 0.008 0.000 1.030 220 S CA 1.012 59.207 58.200 -0.007 0.000 0.999 220 S CB -0.403 62.792 63.200 -0.009 0.000 0.844 220 S HN 0.407 nan 8.310 nan 0.000 0.459 221 I N 0.764 121.333 120.570 -0.001 0.000 2.179 221 I HA -0.174 3.995 4.170 -0.002 0.000 0.242 221 I C 2.259 178.412 176.117 0.059 0.000 1.088 221 I CA 0.834 62.157 61.300 0.037 0.000 1.357 221 I CB -0.283 37.718 38.000 0.001 0.000 1.051 221 I HN 0.215 nan 8.210 nan 0.000 0.409 222 L N 0.687 121.932 121.223 0.038 0.000 2.046 222 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 222 L C 2.397 179.287 176.870 0.033 0.000 1.077 222 L CA 1.904 56.767 54.840 0.040 0.000 0.747 222 L CB -0.520 41.554 42.059 0.025 0.000 0.896 222 L HN 0.071 nan 8.230 nan 0.000 0.432 223 K N -0.382 120.031 120.400 0.023 0.000 2.167 223 K HA -0.049 4.270 4.320 -0.002 0.000 0.203 223 K C 0.596 177.211 176.600 0.025 0.000 1.052 223 K CA 0.070 56.369 56.287 0.020 0.000 0.956 223 K CB -0.191 32.316 32.500 0.011 0.000 0.735 223 K HN 0.215 nan 8.250 nan 0.000 0.451 224 E N 1.110 121.329 120.200 0.032 0.000 2.493 224 E HA -0.014 4.335 4.350 -0.002 0.000 0.255 224 E C 0.546 177.168 176.600 0.038 0.000 0.999 224 E CA 0.126 56.548 56.400 0.036 0.000 0.934 224 E CB 0.968 30.697 29.700 0.048 0.000 0.940 224 E HN 0.172 nan 8.360 nan 0.000 0.473 225 A N 4.621 127.459 122.820 0.030 0.000 1.930 225 A HA -0.055 4.264 4.320 -0.002 0.000 0.215 225 A C 0.911 178.511 177.584 0.027 0.000 1.176 225 A CA 0.847 52.900 52.037 0.026 0.000 0.632 225 A CB -0.147 18.865 19.000 0.020 0.000 0.819 225 A HN 0.650 nan 8.150 nan 0.000 0.445 226 D N 0.006 120.423 120.400 0.028 0.000 2.339 226 D HA 0.100 4.739 4.640 -0.002 0.000 0.256 226 D C 0.927 177.247 176.300 0.034 0.000 1.214 226 D CA -0.004 54.011 54.000 0.026 0.000 0.877 226 D CB 1.034 41.848 40.800 0.023 0.000 1.111 226 D HN 0.286 nan 8.370 nan 0.000 0.478 227 K N 3.221 123.636 120.400 0.027 0.000 2.103 227 K HA -0.222 4.097 4.320 -0.002 0.000 0.207 227 K C 1.595 178.212 176.600 0.028 0.000 1.048 227 K CA 1.353 57.657 56.287 0.027 0.000 0.930 227 K CB 0.140 32.645 32.500 0.009 0.000 0.716 227 K HN 0.524 nan 8.250 nan 0.000 0.444 228 E N 0.517 120.730 120.200 0.020 0.000 2.077 228 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 228 E C 1.624 178.246 176.600 0.038 0.000 0.989 228 E CA 1.501 57.912 56.400 0.019 0.000 0.800 228 E CB 0.168 29.875 29.700 0.011 0.000 0.746 228 E HN 0.239 nan 8.360 nan 0.000 0.452 229 K N 0.226 120.652 120.400 0.043 0.000 2.155 229 K HA -0.090 4.229 4.320 -0.002 0.000 0.203 229 K C 2.187 178.840 176.600 0.088 0.000 1.052 229 K CA 0.948 57.268 56.287 0.055 0.000 0.948 229 K CB 0.043 32.568 32.500 0.042 0.000 0.728 229 K HN 0.020 nan 8.250 nan 0.000 0.448 230 K N 0.975 121.438 120.400 0.105 0.000 2.009 230 K HA -0.119 4.200 4.320 -0.002 0.000 0.210 230 K C 2.096 178.877 176.600 0.302 0.000 1.049 230 K CA 1.267 57.661 56.287 0.179 0.000 0.929 230 K CB -0.217 32.388 32.500 0.175 0.000 0.714 230 K HN 0.077 nan 8.250 nan 0.000 0.440 231 L N 1.133 122.478 121.223 0.203 0.000 2.079 231 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 231 L C 2.182 179.185 176.870 0.223 0.000 1.081 231 L CA 1.356 56.294 54.840 0.165 0.000 0.752 231 L CB -0.371 41.688 42.059 -0.001 0.000 0.896 231 L HN 0.261 nan 8.230 nan 0.000 0.433 232 E N -0.069 120.217 120.200 0.144 0.000 2.265 232 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 232 E C 2.136 178.809 176.600 0.122 0.000 0.996 232 E CA 0.758 57.219 56.400 0.102 0.000 0.832 232 E CB -0.032 29.704 29.700 0.062 0.000 0.756 232 E HN 0.531 nan 8.360 nan 0.000 0.491 233 L N 0.112 121.431 121.223 0.160 0.000 2.492 233 L HA 0.043 4.382 4.340 -0.002 0.000 0.223 233 L C 0.431 177.315 176.870 0.024 0.000 1.132 233 L CA -0.223 54.667 54.840 0.084 0.000 0.850 233 L CB -0.006 42.075 42.059 0.037 0.000 0.966 233 L HN -0.011 nan 8.230 nan 0.000 0.454 234 F N 1.375 121.335 119.950 0.017 0.000 2.459 234 F HA 0.109 4.636 4.527 -0.001 0.000 0.346 234 F C -0.929 174.772 175.800 -0.165 0.000 1.128 234 F CA -1.823 56.119 58.000 -0.096 0.000 1.268 234 F CB 0.038 38.991 39.000 -0.078 0.000 1.161 234 F HN -0.156 nan 8.300 nan 0.000 0.583 235 P HA -0.150 nan 4.420 nan 0.000 0.233 235 P C -0.715 176.615 177.300 0.049 0.000 1.167 235 P CA 1.322 64.324 63.100 -0.164 0.000 0.770 235 P CB 0.053 31.517 31.700 -0.393 0.000 0.837 236 Y N 0.583 120.846 120.300 -0.061 0.000 2.331 236 Y HA 0.330 4.879 4.550 -0.002 0.000 0.326 236 Y C 0.651 176.545 175.900 -0.010 0.000 1.020 236 Y CA -0.900 57.176 58.100 -0.040 0.000 1.136 236 Y CB 1.372 39.795 38.460 -0.061 0.000 1.157 236 Y HN -0.325 nan 8.280 nan 0.000 0.444 237 Q N 3.822 123.390 119.800 -0.386 0.000 2.247 237 Q HA 0.168 4.507 4.340 -0.002 0.000 0.205 237 Q C -0.296 175.393 176.000 -0.518 0.000 0.896 237 Q CA 0.172 55.769 55.803 -0.344 0.000 0.950 237 Q CB 0.145 28.788 28.738 -0.158 0.000 1.054 237 Q HN 0.670 nan 8.270 nan 0.000 0.482 238 N N 2.597 120.680 118.700 -1.028 0.000 3.091 238 N HA 0.013 4.752 4.740 -0.002 0.000 0.301 238 N C -0.469 174.846 175.510 -0.325 0.000 1.325 238 N CA -0.044 52.635 53.050 -0.618 0.000 1.143 238 N CB 0.069 38.254 38.487 -0.505 0.000 1.450 238 N HN 0.143 nan 8.380 nan 0.000 0.542 239 N N 0.722 119.275 118.700 -0.244 0.000 2.699 239 N HA -0.187 4.552 4.740 -0.002 0.000 0.256 239 N C -0.319 175.125 175.510 -0.110 0.000 0.993 239 N CA 0.546 53.509 53.050 -0.146 0.000 0.759 239 N CB -1.004 37.422 38.487 -0.103 0.000 0.906 239 N HN 0.307 nan 8.380 nan 0.000 0.541 240 S N -0.228 115.406 115.700 -0.110 0.000 2.546 240 S HA 0.044 4.513 4.470 -0.002 0.000 0.290 240 S C 1.485 176.053 174.600 -0.053 0.000 1.262 240 S CA 0.044 58.216 58.200 -0.046 0.000 1.083 240 S CB 0.641 63.842 63.200 0.001 0.000 0.859 240 S HN 0.280 nan 8.310 nan 0.000 0.495 241 K N 3.923 124.314 120.400 -0.016 0.000 2.097 241 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 241 K C 1.563 178.162 176.600 -0.001 0.000 1.049 241 K CA 1.751 58.038 56.287 -0.000 0.000 0.933 241 K CB -0.278 32.243 32.500 0.035 0.000 0.717 241 K HN 0.824 nan 8.250 nan 0.000 0.442 242 Y N 1.199 121.468 120.300 -0.053 0.000 2.145 242 Y HA -0.260 4.289 4.550 -0.002 0.000 0.286 242 Y C 2.003 177.856 175.900 -0.078 0.000 1.145 242 Y CA 1.187 59.259 58.100 -0.047 0.000 1.148 242 Y CB -0.270 38.168 38.460 -0.037 0.000 0.981 242 Y HN -0.240 nan 8.280 nan 0.000 0.507 243 V N 0.470 120.328 119.914 -0.093 0.000 2.255 243 V HA -0.394 3.725 4.120 -0.002 0.000 0.247 243 V C 2.671 178.566 176.094 -0.333 0.000 1.051 243 V CA 2.115 64.252 62.300 -0.272 0.000 1.018 243 V CB -1.650 29.915 31.823 -0.430 0.000 0.641 243 V HN 0.574 nan 8.190 nan 0.000 0.445 244 A N -0.447 122.218 122.820 -0.259 0.000 1.908 244 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 244 A C 2.363 179.844 177.584 -0.172 0.000 1.181 244 A CA 2.340 54.259 52.037 -0.196 0.000 0.627 244 A CB -0.524 18.396 19.000 -0.133 0.000 0.818 244 A HN 0.563 nan 8.150 nan 0.000 0.445 245 K N -0.537 119.742 120.400 -0.201 0.000 2.001 245 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 245 K C 2.083 178.544 176.600 -0.233 0.000 1.048 245 K CA 1.813 57.983 56.287 -0.194 0.000 0.932 245 K CB -0.190 32.187 32.500 -0.206 0.000 0.715 245 K HN 0.222 nan 8.250 nan 0.000 0.437 246 K N 1.202 121.373 120.400 -0.381 0.000 2.148 246 K HA -0.007 4.312 4.320 -0.002 0.000 0.204 246 K C 2.017 178.530 176.600 -0.146 0.000 1.050 246 K CA 0.708 56.799 56.287 -0.328 0.000 0.942 246 K CB -0.222 31.958 32.500 -0.533 0.000 0.724 246 K HN 0.182 nan 8.250 nan 0.000 0.446 247 L N 0.677 121.822 121.223 -0.129 0.000 2.042 247 L HA -0.267 4.073 4.340 -0.002 0.000 0.210 247 L C 1.243 178.107 176.870 -0.011 0.000 1.076 247 L CA 1.606 56.423 54.840 -0.037 0.000 0.749 247 L CB -0.400 41.626 42.059 -0.054 0.000 0.893 247 L HN 0.304 nan 8.230 nan 0.000 0.432 248 D N -0.800 119.579 120.400 -0.035 0.000 2.265 248 D HA -0.139 4.500 4.640 -0.002 0.000 0.208 248 D C 2.147 178.445 176.300 -0.003 0.000 0.977 248 D CA 1.241 55.232 54.000 -0.016 0.000 0.871 248 D CB 0.125 40.910 40.800 -0.027 0.000 0.925 248 D HN 0.298 nan 8.370 nan 0.000 0.485 249 S N -0.353 115.344 115.700 -0.005 0.000 2.486 249 S HA 0.128 4.597 4.470 -0.002 0.000 0.220 249 S C 1.130 175.747 174.600 0.028 0.000 1.011 249 S CA -0.098 58.108 58.200 0.010 0.000 0.921 249 S CB 0.555 63.758 63.200 0.004 0.000 0.785 249 S HN 0.183 nan 8.310 nan 0.000 0.517 250 L N 3.067 124.313 121.223 0.038 0.000 2.353 250 L HA 0.368 4.707 4.340 -0.002 0.000 0.269 250 L C 0.938 177.843 176.870 0.058 0.000 1.085 250 L CA -0.300 54.575 54.840 0.058 0.000 0.938 250 L CB 0.063 42.173 42.059 0.084 0.000 1.312 250 L HN 0.210 nan 8.230 nan 0.000 0.429 251 T N -3.300 111.281 114.554 0.045 0.000 2.975 251 T HA 0.194 4.543 4.350 -0.002 0.000 0.261 251 T C 0.655 175.376 174.700 0.034 0.000 0.984 251 T CA -0.314 61.809 62.100 0.040 0.000 0.911 251 T CB 0.503 69.390 68.868 0.032 0.000 1.127 251 T HN 0.245 nan 8.240 nan 0.000 0.514 252 Q N 1.451 121.272 119.800 0.034 0.000 2.235 252 Q HA 0.396 4.735 4.340 -0.002 0.000 0.256 252 Q C -2.229 173.787 176.000 0.026 0.000 0.951 252 Q CA -2.606 53.213 55.803 0.028 0.000 0.890 252 Q CB 1.755 30.509 28.738 0.026 0.000 1.279 252 Q HN 0.016 nan 8.270 nan 0.000 0.444 253 P HA -0.146 nan 4.420 nan 0.000 0.221 253 P C 1.070 178.380 177.300 0.017 0.000 1.145 253 P CA 1.308 64.417 63.100 0.015 0.000 0.795 253 P CB 0.264 31.970 31.700 0.009 0.000 0.775 254 S N -1.046 114.667 115.700 0.021 0.000 2.474 254 S HA -0.137 4.332 4.470 -0.002 0.000 0.235 254 S C 1.557 176.177 174.600 0.034 0.000 0.997 254 S CA 0.773 58.988 58.200 0.025 0.000 0.949 254 S CB -0.917 62.299 63.200 0.027 0.000 0.766 254 S HN 0.288 nan 8.310 nan 0.000 0.517 255 Q N -0.438 119.384 119.800 0.038 0.000 2.220 255 Q HA 0.378 4.717 4.340 -0.002 0.000 0.205 255 Q C 1.270 177.299 176.000 0.049 0.000 0.865 255 Q CA -0.281 55.551 55.803 0.049 0.000 0.960 255 Q CB -0.079 28.691 28.738 0.054 0.000 1.097 255 Q HN 0.433 nan 8.270 nan 0.000 0.493 256 M N 0.140 119.759 119.600 0.033 0.000 2.106 256 M HA -0.191 4.288 4.480 -0.002 0.000 0.259 256 M C 1.865 178.180 176.300 0.024 0.000 1.068 256 M CA 1.866 57.179 55.300 0.022 0.000 1.100 256 M CB -0.226 32.375 32.600 0.002 0.000 1.351 256 M HN 0.099 nan 8.290 nan 0.000 0.404 257 T N 0.050 114.618 114.554 0.024 0.000 2.746 257 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 257 T C 1.815 176.543 174.700 0.046 0.000 1.039 257 T CA 1.609 63.721 62.100 0.021 0.000 1.142 257 T CB -0.201 68.677 68.868 0.016 0.000 0.866 257 T HN 0.409 nan 8.240 nan 0.000 0.444 258 K N 0.304 120.745 120.400 0.068 0.000 2.057 258 K HA -0.027 4.292 4.320 -0.002 0.000 0.207 258 K C 2.168 178.846 176.600 0.129 0.000 1.049 258 K CA 0.874 57.220 56.287 0.099 0.000 0.931 258 K CB -0.345 32.216 32.500 0.103 0.000 0.714 258 K HN 0.122 nan 8.250 nan 0.000 0.440 259 L N 1.863 123.157 121.223 0.119 0.000 2.083 259 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 259 L C 2.026 178.997 176.870 0.169 0.000 1.083 259 L CA 1.676 56.610 54.840 0.157 0.000 0.752 259 L CB -0.351 41.777 42.059 0.115 0.000 0.899 259 L HN 0.172 nan 8.230 nan 0.000 0.433 260 Q N -1.058 118.802 119.800 0.100 0.000 2.119 260 Q HA -0.168 4.171 4.340 -0.002 0.000 0.201 260 Q C 2.270 178.387 176.000 0.196 0.000 0.972 260 Q CA 1.550 57.404 55.803 0.085 0.000 0.847 260 Q CB -0.188 28.550 28.738 -0.001 0.000 0.903 260 Q HN 0.509 nan 8.270 nan 0.000 0.433 261 L N 0.030 121.358 121.223 0.174 0.000 2.093 261 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 261 L C 2.308 179.359 176.870 0.301 0.000 1.085 261 L CA 0.508 55.477 54.840 0.214 0.000 0.755 261 L CB -0.322 41.818 42.059 0.136 0.000 0.904 261 L HN 0.267 nan 8.230 nan 0.000 0.435 262 L N -0.985 120.425 121.223 0.313 0.000 2.056 262 L HA -0.255 4.084 4.340 -0.002 0.000 0.207 262 L C 2.439 179.604 176.870 0.492 0.000 1.078 262 L CA 1.665 56.731 54.840 0.377 0.000 0.749 262 L CB -0.639 41.643 42.059 0.372 0.000 0.901 262 L HN 0.163 nan 8.230 nan 0.000 0.433 263 Y N -1.692 118.822 120.300 0.356 0.000 2.145 263 Y HA -0.366 4.183 4.550 -0.001 0.000 0.286 263 Y C 2.494 178.553 175.900 0.265 0.000 1.145 263 Y CA 2.168 60.422 58.100 0.256 0.000 1.148 263 Y CB -0.432 38.035 38.460 0.012 0.000 0.981 263 Y HN 0.307 nan 8.280 nan 0.000 0.507 264 Y N 0.363 120.884 120.300 0.369 0.000 2.224 264 Y HA -0.261 4.288 4.550 -0.001 0.000 0.289 264 Y C 2.377 178.338 175.900 0.101 0.000 1.146 264 Y CA 1.619 59.855 58.100 0.227 0.000 1.182 264 Y CB -0.684 37.890 38.460 0.190 0.000 0.983 264 Y HN 0.329 nan 8.280 nan 0.000 0.524 265 L N -1.061 120.253 121.223 0.152 0.000 2.013 265 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 265 L C 2.720 179.566 176.870 -0.041 0.000 1.073 265 L CA 2.169 57.023 54.840 0.022 0.000 0.753 265 L CB -0.843 41.279 42.059 0.105 0.000 0.890 265 L HN 0.287 nan 8.230 nan 0.000 0.432 266 S N -0.527 115.207 115.700 0.057 0.000 2.359 266 S HA -0.233 4.236 4.470 -0.002 0.000 0.224 266 S C 1.974 176.540 174.600 -0.057 0.000 1.035 266 S CA 1.756 59.994 58.200 0.065 0.000 1.018 266 S CB -0.499 62.815 63.200 0.190 0.000 0.876 266 S HN 0.448 nan 8.310 nan 0.000 0.448 267 L N 1.681 122.797 121.223 -0.178 0.000 2.017 267 L HA 0.072 4.411 4.340 -0.002 0.000 0.208 267 L C 2.192 178.838 176.870 -0.373 0.000 1.073 267 L CA 1.722 56.407 54.840 -0.259 0.000 0.745 267 L CB -0.882 41.031 42.059 -0.242 0.000 0.894 267 L HN 0.412 nan 8.230 nan 0.000 0.432 268 L N -1.311 119.623 121.223 -0.483 0.000 2.042 268 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 268 L C 2.492 179.148 176.870 -0.356 0.000 1.076 268 L CA 1.024 55.558 54.840 -0.510 0.000 0.749 268 L CB -0.705 41.023 42.059 -0.553 0.000 0.893 268 L HN 0.337 nan 8.230 nan 0.000 0.432 269 L N 0.175 121.229 121.223 -0.282 0.000 2.083 269 L HA -0.079 4.260 4.340 -0.002 0.000 0.209 269 L C 2.358 178.938 176.870 -0.483 0.000 1.083 269 L CA 1.990 56.696 54.840 -0.223 0.000 0.752 269 L CB -0.982 41.031 42.059 -0.076 0.000 0.899 269 L HN 0.143 nan 8.230 nan 0.000 0.433 270 G N -1.400 106.919 108.800 -0.802 0.000 2.418 270 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 270 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 270 G C 1.506 176.006 174.900 -0.667 0.000 1.158 270 G CA 0.999 45.265 45.100 -1.390 0.000 0.771 270 G HN 0.316 nan 8.290 nan 0.000 0.545 271 V N -0.225 119.437 119.914 -0.418 0.000 2.358 271 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 271 V C 2.259 178.223 176.094 -0.216 0.000 1.047 271 V CA 1.677 63.810 62.300 -0.279 0.000 1.035 271 V CB -0.682 30.962 31.823 -0.298 0.000 0.658 271 V HN 0.475 nan 8.190 nan 0.000 0.452 272 Y N 1.415 121.524 120.300 -0.317 0.000 2.163 272 Y HA -0.200 4.349 4.550 -0.002 0.000 0.288 272 Y C 2.530 178.315 175.900 -0.193 0.000 1.136 272 Y CA 2.006 59.966 58.100 -0.233 0.000 1.147 272 Y CB -0.160 38.166 38.460 -0.223 0.000 0.987 272 Y HN 0.319 nan 8.280 nan 0.000 0.509 273 E N -0.350 119.715 120.200 -0.224 0.000 2.338 273 E HA -0.150 4.199 4.350 -0.002 0.000 0.197 273 E C 0.508 176.980 176.600 -0.213 0.000 1.007 273 E CA 0.737 57.010 56.400 -0.211 0.000 0.849 273 E CB -0.117 29.557 29.700 -0.044 0.000 0.774 273 E HN 0.540 nan 8.360 nan 0.000 0.506 274 N N 0.972 119.536 118.700 -0.227 0.000 2.389 274 N HA 0.033 4.772 4.740 -0.002 0.000 0.260 274 N C 1.031 176.460 175.510 -0.135 0.000 1.191 274 N CA -0.050 52.913 53.050 -0.144 0.000 0.885 274 N CB 0.507 38.934 38.487 -0.100 0.000 1.162 274 N HN 0.238 nan 8.380 nan 0.000 0.512 275 R N 0.522 120.893 120.500 -0.214 0.000 2.200 275 R HA -0.011 4.328 4.340 -0.002 0.000 0.234 275 R C 1.252 177.491 176.300 -0.102 0.000 1.127 275 R CA 0.833 56.830 56.100 -0.172 0.000 0.989 275 R CB -0.192 29.933 30.300 -0.291 0.000 0.869 275 R HN 0.075 nan 8.270 nan 0.000 0.459 276 R N 1.023 121.460 120.500 -0.106 0.000 2.276 276 R HA 0.132 4.471 4.340 -0.002 0.000 0.203 276 R C 0.188 176.439 176.300 -0.081 0.000 1.017 276 R CA 0.177 56.234 56.100 -0.072 0.000 1.010 276 R CB 0.208 30.468 30.300 -0.067 0.000 0.900 276 R HN -0.006 nan 8.270 nan 0.000 0.469 277 V N 3.328 123.190 119.914 -0.085 0.000 2.572 277 V HA -0.069 4.050 4.120 -0.002 0.000 0.291 277 V C 0.762 176.677 176.094 -0.300 0.000 1.039 277 V CA 0.338 62.571 62.300 -0.112 0.000 1.055 277 V CB 1.077 32.878 31.823 -0.036 0.000 0.969 277 V HN 0.466 nan 8.190 nan 0.000 0.482 278 N N 2.449 120.912 118.700 -0.396 0.000 2.205 278 N HA 0.089 4.828 4.740 -0.002 0.000 0.201 278 N C -0.152 174.886 175.510 -0.786 0.000 1.128 278 N CA -0.384 52.240 53.050 -0.710 0.000 0.867 278 N CB 0.128 38.416 38.487 -0.333 0.000 0.996 278 N HN 0.807 nan 8.380 nan 0.000 0.503 279 N N -1.733 116.732 118.700 -0.392 0.000 2.277 279 N HA 0.202 4.941 4.740 -0.002 0.000 0.286 279 N C 0.044 175.689 175.510 0.225 0.000 1.140 279 N CA -1.066 51.973 53.050 -0.018 0.000 0.799 279 N CB 2.077 40.552 38.487 -0.020 0.000 1.596 279 N HN -0.095 nan 8.380 nan 0.000 0.473 280 K N 0.213 120.781 120.400 0.280 0.000 2.063 280 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 280 K C 0.890 177.548 176.600 0.096 0.000 1.048 280 K CA 2.147 58.542 56.287 0.180 0.000 0.928 280 K CB -0.352 32.209 32.500 0.101 0.000 0.713 280 K HN 0.721 nan 8.250 nan 0.000 0.442 281 T N 0.832 115.426 114.554 0.068 0.000 2.674 281 T HA -0.167 4.183 4.350 -0.002 0.000 0.265 281 T C 1.782 176.503 174.700 0.035 0.000 1.039 281 T CA 1.708 63.832 62.100 0.040 0.000 1.150 281 T CB -0.149 68.736 68.868 0.028 0.000 0.864 281 T HN 0.302 nan 8.240 nan 0.000 0.427 282 K N 0.338 120.757 120.400 0.031 0.000 2.097 282 K HA -0.029 4.290 4.320 -0.002 0.000 0.205 282 K C 2.199 178.820 176.600 0.034 0.000 1.050 282 K CA 0.708 57.007 56.287 0.021 0.000 0.938 282 K CB -0.320 32.180 32.500 -0.000 0.000 0.718 282 K HN 0.113 nan 8.250 nan 0.000 0.442 283 L N 1.418 122.677 121.223 0.061 0.000 2.012 283 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 283 L C 1.788 178.682 176.870 0.040 0.000 1.073 283 L CA 1.695 56.573 54.840 0.064 0.000 0.748 283 L CB -0.493 41.636 42.059 0.117 0.000 0.891 283 L HN 0.228 nan 8.230 nan 0.000 0.431 284 L N -0.718 120.528 121.223 0.039 0.000 2.127 284 L HA -0.227 4.112 4.340 -0.002 0.000 0.211 284 L C 2.451 179.341 176.870 0.035 0.000 1.089 284 L CA 1.366 56.225 54.840 0.032 0.000 0.757 284 L CB -0.610 41.466 42.059 0.028 0.000 0.899 284 L HN 0.400 nan 8.230 nan 0.000 0.434 285 E N -0.371 119.849 120.200 0.033 0.000 2.204 285 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 285 E C 2.098 178.721 176.600 0.040 0.000 0.989 285 E CA 0.514 56.932 56.400 0.030 0.000 0.824 285 E CB 0.106 29.820 29.700 0.023 0.000 0.756 285 E HN 0.364 nan 8.360 nan 0.000 0.477 286 R N 0.085 120.615 120.500 0.051 0.000 2.246 286 R HA 0.148 4.487 4.340 -0.002 0.000 0.199 286 R C 0.782 177.161 176.300 0.131 0.000 0.984 286 R CA 0.322 56.472 56.100 0.082 0.000 1.015 286 R CB 0.037 30.383 30.300 0.076 0.000 0.930 286 R HN 0.158 nan 8.270 nan 0.000 0.475 287 L N 0.641 121.922 121.223 0.096 0.000 2.358 287 L HA 0.304 4.643 4.340 -0.002 0.000 0.268 287 L C 0.458 177.373 176.870 0.076 0.000 1.032 287 L CA -0.854 54.053 54.840 0.110 0.000 0.805 287 L CB 0.912 43.006 42.059 0.057 0.000 1.253 287 L HN -0.159 nan 8.230 nan 0.000 0.452 288 N N 0.430 119.173 118.700 0.071 0.000 3.322 288 N HA 0.077 4.816 4.740 -0.002 0.000 0.290 288 N C -0.463 175.078 175.510 0.053 0.000 1.297 288 N CA -0.122 52.958 53.050 0.050 0.000 1.167 288 N CB -0.114 38.398 38.487 0.042 0.000 1.434 288 N HN 0.581 nan 8.380 nan 0.000 0.526 289 S N 0.581 116.312 115.700 0.051 0.000 3.477 289 S HA -0.135 4.334 4.470 -0.002 0.000 0.371 289 S C -2.180 172.468 174.600 0.081 0.000 0.965 289 S CA 0.215 58.448 58.200 0.056 0.000 1.239 289 S CB -1.582 61.648 63.200 0.050 0.000 0.918 289 S HN 0.606 nan 8.310 nan 0.000 0.498 290 P HA 0.388 nan 4.420 nan 0.000 0.274 290 P C -2.586 174.784 177.300 0.117 0.000 1.237 290 P CA -1.542 61.648 63.100 0.151 0.000 0.793 290 P CB -0.295 31.480 31.700 0.125 0.000 0.977 291 P HA 0.058 nan 4.420 nan 0.000 0.264 291 P C 1.012 178.316 177.300 0.006 0.000 1.193 291 P CA 0.270 63.410 63.100 0.067 0.000 0.763 291 P CB 0.298 32.058 31.700 0.099 0.000 0.810 292 E N 2.828 123.009 120.200 -0.031 0.000 2.130 292 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 292 E C 1.568 178.110 176.600 -0.098 0.000 0.998 292 E CA 0.893 57.262 56.400 -0.052 0.000 0.806 292 E CB -0.262 29.410 29.700 -0.046 0.000 0.738 292 E HN 0.474 nan 8.360 nan 0.000 0.459 293 I N 0.375 120.822 120.570 -0.205 0.000 2.335 293 I HA -0.295 3.874 4.170 -0.002 0.000 0.251 293 I C 1.863 177.895 176.117 -0.141 0.000 1.129 293 I CA 1.025 62.160 61.300 -0.275 0.000 1.402 293 I CB 0.084 37.699 38.000 -0.642 0.000 1.069 293 I HN 0.191 nan 8.210 nan 0.000 0.424 294 L N -0.721 120.469 121.223 -0.055 0.000 2.093 294 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 294 L C 2.474 179.383 176.870 0.065 0.000 1.085 294 L CA 0.758 55.650 54.840 0.085 0.000 0.755 294 L CB -0.674 41.511 42.059 0.210 0.000 0.904 294 L HN 0.105 nan 8.230 nan 0.000 0.435 295 V N -0.284 119.634 119.914 0.007 0.000 2.358 295 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 295 V C 2.126 178.185 176.094 -0.057 0.000 1.047 295 V CA 1.789 64.066 62.300 -0.037 0.000 1.035 295 V CB -0.513 31.287 31.823 -0.039 0.000 0.658 295 V HN 0.402 nan 8.190 nan 0.000 0.452 296 D N 0.842 121.211 120.400 -0.053 0.000 2.123 296 D HA -0.136 4.503 4.640 -0.002 0.000 0.196 296 D C 2.222 178.502 176.300 -0.033 0.000 0.992 296 D CA 1.738 55.704 54.000 -0.056 0.000 0.833 296 D CB -0.659 40.104 40.800 -0.063 0.000 0.954 296 D HN 0.467 nan 8.370 nan 0.000 0.455 297 G N 0.703 109.504 108.800 0.001 0.000 2.440 297 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.218 297 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.218 297 G C 1.827 176.794 174.900 0.111 0.000 1.154 297 G CA 0.435 45.568 45.100 0.054 0.000 0.767 297 G HN 0.274 nan 8.290 nan 0.000 0.552 298 I N 0.401 121.031 120.570 0.100 0.000 2.252 298 I HA -0.097 4.072 4.170 -0.002 0.000 0.245 298 I C 2.668 178.826 176.117 0.067 0.000 1.102 298 I CA 0.623 61.998 61.300 0.124 0.000 1.385 298 I CB -0.164 37.750 38.000 -0.144 0.000 1.064 298 I HN 0.116 nan 8.210 nan 0.000 0.414 299 L N 0.242 121.406 121.223 -0.099 0.000 2.083 299 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 299 L C 2.712 179.515 176.870 -0.113 0.000 1.083 299 L CA 1.658 56.365 54.840 -0.221 0.000 0.752 299 L CB -0.765 41.089 42.059 -0.342 0.000 0.899 299 L HN 0.372 nan 8.230 nan 0.000 0.433 300 S N -0.450 115.218 115.700 -0.053 0.000 2.453 300 S HA -0.073 4.397 4.470 -0.002 0.000 0.231 300 S C 1.937 176.502 174.600 -0.058 0.000 1.005 300 S CA 0.397 58.572 58.200 -0.042 0.000 0.949 300 S CB -0.108 63.074 63.200 -0.029 0.000 0.774 300 S HN 0.434 nan 8.310 nan 0.000 0.510 301 R N -0.965 119.498 120.500 -0.061 0.000 2.307 301 R HA 0.363 4.702 4.340 -0.002 0.000 0.200 301 R C 0.209 176.248 176.300 -0.434 0.000 0.893 301 R CA 0.236 56.188 56.100 -0.247 0.000 1.042 301 R CB 0.148 30.249 30.300 -0.332 0.000 1.059 301 R HN 0.476 nan 8.270 nan 0.000 0.530 302 F N 0.266 120.117 119.950 -0.164 0.000 2.729 302 F HA 0.174 4.700 4.527 -0.002 0.000 0.315 302 F C 0.646 176.354 175.800 -0.153 0.000 1.102 302 F CA -0.360 57.532 58.000 -0.179 0.000 1.204 302 F CB 1.301 40.168 39.000 -0.221 0.000 1.052 302 F HN -0.179 nan 8.300 nan 0.000 0.551 303 T N -1.219 113.336 114.554 0.001 0.000 2.864 303 T HA 0.689 5.038 4.350 -0.002 0.000 0.299 303 T C -0.918 173.797 174.700 0.025 0.000 1.166 303 T CA -0.801 61.299 62.100 -0.001 0.000 1.007 303 T CB 1.831 70.664 68.868 -0.058 0.000 1.219 303 T HN -0.047 nan 8.240 nan 0.000 0.506 304 V N 0.426 120.396 119.914 0.095 0.000 2.459 304 V HA 0.700 4.819 4.120 -0.002 0.000 0.295 304 V C 0.000 176.202 176.094 0.180 0.000 1.029 304 V CA -1.126 61.247 62.300 0.121 0.000 0.874 304 V CB 0.800 32.709 31.823 0.144 0.000 0.985 304 V HN 0.994 nan 8.190 nan 0.000 0.438 305 I N 3.803 124.449 120.570 0.128 0.000 2.496 305 I HA 0.239 4.408 4.170 -0.002 0.000 0.285 305 I C 0.784 176.969 176.117 0.113 0.000 1.080 305 I CA -0.030 61.349 61.300 0.132 0.000 1.404 305 I CB 0.897 38.947 38.000 0.084 0.000 1.403 305 I HN 0.667 nan 8.210 nan 0.000 0.539 306 K N 8.131 128.594 120.400 0.105 0.000 2.349 306 K HA 0.228 4.547 4.320 -0.002 0.000 0.289 306 K C -1.945 174.674 176.600 0.032 0.000 1.064 306 K CA -1.322 54.997 56.287 0.054 0.000 0.947 306 K CB 0.180 32.693 32.500 0.022 0.000 1.007 306 K HN 0.375 nan 8.250 nan 0.000 0.478 317 S N 2.167 117.921 115.700 0.089 0.000 2.552 317 S HA 0.237 4.706 4.470 -0.002 0.000 0.289 317 S C -0.789 173.893 174.600 0.137 0.000 1.304 317 S CA 0.070 58.302 58.200 0.053 0.000 1.063 317 S CB 0.122 63.320 63.200 -0.003 0.000 0.848 317 S HN 0.397 nan 8.310 nan 0.000 0.499 318 Y N 2.540 122.871 120.300 0.052 0.000 2.669 318 Y HA 0.840 5.389 4.550 -0.001 0.000 0.335 318 Y C -1.320 174.682 175.900 0.169 0.000 1.116 318 Y CA -1.791 56.361 58.100 0.086 0.000 1.081 318 Y CB 0.866 39.357 38.460 0.052 0.000 1.297 318 Y HN 0.501 nan 8.280 nan 0.000 0.484 319 F N 2.105 122.175 119.950 0.200 0.000 2.561 319 F HA 0.664 5.190 4.527 -0.001 0.000 0.313 319 F C -1.849 174.053 175.800 0.170 0.000 1.126 319 F CA -2.034 56.023 58.000 0.095 0.000 0.918 319 F CB 1.534 40.552 39.000 0.029 0.000 1.199 319 F HN 0.526 nan 8.300 nan 0.000 0.444 320 I N 6.443 126.780 120.570 -0.388 0.000 2.307 320 I HA 0.183 4.352 4.170 -0.002 0.000 0.287 320 I C -0.521 175.039 176.117 -0.930 0.000 1.054 320 I CA -0.724 60.323 61.300 -0.422 0.000 1.218 320 I CB 0.391 38.310 38.000 -0.135 0.000 1.398 320 I HN 0.544 nan 8.210 nan 0.000 0.475 321 D N 7.194 127.038 120.400 -0.927 0.000 2.398 321 D HA 0.173 4.812 4.640 -0.002 0.000 0.247 321 D C -2.009 174.123 176.300 -0.279 0.000 1.227 321 D CA -2.087 51.462 54.000 -0.753 0.000 0.980 321 D CB 0.360 40.967 40.800 -0.323 0.000 1.106 321 D HN 0.105 nan 8.370 nan 0.000 0.493 322 P HA -0.176 nan 4.420 nan 0.000 0.218 322 P C 1.398 178.683 177.300 -0.025 0.000 1.148 322 P CA 1.775 64.852 63.100 -0.038 0.000 0.822 322 P CB 0.077 31.782 31.700 0.008 0.000 0.784 323 Q N -0.634 119.149 119.800 -0.028 0.000 2.083 323 Q HA -0.136 4.203 4.340 -0.002 0.000 0.198 323 Q C 1.888 177.882 176.000 -0.010 0.000 0.969 323 Q CA 1.224 57.020 55.803 -0.011 0.000 0.838 323 Q CB -0.392 28.342 28.738 -0.007 0.000 0.900 323 Q HN 0.107 nan 8.270 nan 0.000 0.436 324 N N 0.744 119.422 118.700 -0.037 0.000 2.289 324 N HA -0.181 4.558 4.740 -0.002 0.000 0.184 324 N C 1.439 176.975 175.510 0.043 0.000 1.016 324 N CA 1.158 54.205 53.050 -0.005 0.000 0.872 324 N CB -0.084 38.377 38.487 -0.042 0.000 0.973 324 N HN 0.428 nan 8.380 nan 0.000 0.433 325 E N 0.661 120.868 120.200 0.012 0.000 2.051 325 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 325 E C 0.688 177.347 176.600 0.098 0.000 0.991 325 E CA 1.075 57.524 56.400 0.083 0.000 0.799 325 E CB 0.158 29.892 29.700 0.056 0.000 0.748 325 E HN 0.219 nan 8.360 nan 0.000 0.449 326 D N 0.143 120.570 120.400 0.044 0.000 2.224 326 D HA -0.128 4.511 4.640 -0.002 0.000 0.205 326 D C 1.748 178.060 176.300 0.021 0.000 0.965 326 D CA 0.681 54.682 54.000 0.002 0.000 0.852 326 D CB -0.094 40.704 40.800 -0.003 0.000 0.947 326 D HN 0.158 nan 8.370 nan 0.000 0.494 327 K N 0.796 121.244 120.400 0.080 0.000 2.057 327 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 327 K C 2.191 178.949 176.600 0.264 0.000 1.049 327 K CA 0.746 57.138 56.287 0.175 0.000 0.931 327 K CB -0.073 32.499 32.500 0.120 0.000 0.714 327 K HN 0.057 nan 8.250 nan 0.000 0.440 328 I N 1.295 121.956 120.570 0.152 0.000 2.163 328 I HA -0.330 3.839 4.170 -0.002 0.000 0.243 328 I C 2.235 178.282 176.117 -0.117 0.000 1.085 328 I CA 1.271 62.521 61.300 -0.085 0.000 1.347 328 I CB -0.284 37.628 38.000 -0.146 0.000 1.044 328 I HN 0.195 nan 8.210 nan 0.000 0.408 329 L N -0.298 120.817 121.223 -0.181 0.000 2.083 329 L HA -0.234 4.105 4.340 -0.002 0.000 0.209 329 L C 2.720 179.474 176.870 -0.192 0.000 1.083 329 L CA 1.110 55.770 54.840 -0.300 0.000 0.752 329 L CB -0.705 41.106 42.059 -0.413 0.000 0.899 329 L HN 0.407 nan 8.230 nan 0.000 0.433 330 C N -1.208 118.050 119.300 -0.071 0.000 2.425 330 C HA -0.181 4.278 4.460 -0.002 0.000 0.277 330 C C 2.688 177.654 174.990 -0.040 0.000 1.280 330 C CA 0.310 59.283 59.018 -0.075 0.000 1.744 330 C CB -0.850 26.873 27.740 -0.028 0.000 1.989 330 C HN 0.437 nan 8.230 nan 0.000 0.491 331 Y N 0.776 121.034 120.300 -0.069 0.000 2.263 331 Y HA -0.020 4.529 4.550 -0.002 0.000 0.292 331 Y C 2.291 178.154 175.900 -0.062 0.000 1.130 331 Y CA 1.117 59.211 58.100 -0.009 0.000 1.179 331 Y CB -0.552 38.000 38.460 0.154 0.000 0.998 331 Y HN 0.277 nan 8.280 nan 0.000 0.532 332 I N -0.560 120.010 120.570 -0.000 0.000 2.163 332 I HA -0.345 3.824 4.170 -0.002 0.000 0.243 332 I C 2.071 178.097 176.117 -0.151 0.000 1.085 332 I CA 1.449 62.680 61.300 -0.116 0.000 1.347 332 I CB -0.496 37.368 38.000 -0.227 0.000 1.044 332 I HN 0.173 nan 8.210 nan 0.000 0.408 333 L N 0.256 121.350 121.223 -0.216 0.000 2.093 333 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 333 L C 2.824 179.679 176.870 -0.024 0.000 1.085 333 L CA 1.115 55.809 54.840 -0.243 0.000 0.755 333 L CB -0.788 40.912 42.059 -0.598 0.000 0.904 333 L HN 0.241 nan 8.230 nan 0.000 0.435 334 A N 0.553 123.334 122.820 -0.066 0.000 1.902 334 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 334 A C 2.221 179.900 177.584 0.159 0.000 1.181 334 A CA 1.485 53.521 52.037 -0.001 0.000 0.623 334 A CB -0.608 18.251 19.000 -0.236 0.000 0.818 334 A HN 0.338 nan 8.150 nan 0.000 0.443 335 I N -0.344 120.293 120.570 0.111 0.000 2.179 335 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 335 I C 2.293 178.476 176.117 0.110 0.000 1.088 335 I CA 1.445 62.834 61.300 0.148 0.000 1.357 335 I CB -0.348 37.727 38.000 0.126 0.000 1.051 335 I HN 0.300 nan 8.210 nan 0.000 0.409 336 I N -0.172 120.406 120.570 0.012 0.000 2.208 336 I HA -0.328 3.841 4.170 -0.002 0.000 0.245 336 I C 2.610 178.716 176.117 -0.017 0.000 1.097 336 I CA 1.190 62.481 61.300 -0.015 0.000 1.363 336 I CB -0.314 37.601 38.000 -0.142 0.000 1.051 336 I HN 0.263 nan 8.210 nan 0.000 0.413 337 M N -0.247 119.325 119.600 -0.046 0.000 2.108 337 M HA -0.236 4.243 4.480 -0.002 0.000 0.261 337 M C 2.405 178.125 176.300 -0.967 0.000 1.066 337 M CA 1.896 56.979 55.300 -0.362 0.000 1.107 337 M CB -1.401 31.129 32.600 -0.116 0.000 1.356 337 M HN 0.349 nan 8.290 nan 0.000 0.406 338 H N -0.263 118.502 119.070 -0.509 0.000 2.357 338 H HA -0.016 4.539 4.556 -0.001 0.000 0.301 338 H C 2.190 177.386 175.328 -0.221 0.000 1.082 338 H CA 1.345 57.160 56.048 -0.388 0.000 1.342 338 H CB -0.104 29.665 29.762 0.012 0.000 1.389 338 H HN 0.358 nan 8.280 nan 0.000 0.511 339 L N 0.242 121.489 121.223 0.040 0.000 2.217 339 L HA -0.099 4.240 4.340 -0.002 0.000 0.211 339 L C 0.912 177.814 176.870 0.053 0.000 1.107 339 L CA 0.838 55.736 54.840 0.097 0.000 0.783 339 L CB -0.089 42.097 42.059 0.212 0.000 0.919 339 L HN 0.042 nan 8.230 nan 0.000 0.442 340 D N -0.069 120.322 120.400 -0.016 0.000 2.358 340 D HA 0.061 4.700 4.640 -0.002 0.000 0.224 340 D C -0.111 176.158 176.300 -0.051 0.000 1.123 340 D CA -0.046 53.953 54.000 -0.002 0.000 0.833 340 D CB -0.214 40.601 40.800 0.024 0.000 0.946 340 D HN 0.173 nan 8.370 nan 0.000 0.505 341 N N -0.095 118.527 118.700 -0.129 0.000 2.725 341 N HA -0.272 4.467 4.740 -0.002 0.000 0.251 341 N C -0.486 175.073 175.510 0.081 0.000 1.031 341 N CA 0.170 53.213 53.050 -0.010 0.000 0.720 341 N CB -1.520 37.041 38.487 0.123 0.000 0.930 341 N HN 0.153 nan 8.380 nan 0.000 0.543 342 F N -3.751 116.202 119.950 0.005 0.000 2.914 342 F HA -0.274 4.252 4.527 -0.002 0.000 0.304 342 F C 0.067 175.846 175.800 -0.036 0.000 0.712 342 F CA 0.663 58.643 58.000 -0.033 0.000 1.211 342 F CB -1.640 37.330 39.000 -0.050 0.000 1.515 342 F HN 0.231 nan 8.300 nan 0.000 0.350 343 I N 0.472 121.068 120.570 0.042 0.000 2.468 343 I HA 0.530 4.699 4.170 -0.002 0.000 0.285 343 I C -0.558 175.545 176.117 -0.024 0.000 1.039 343 I CA -0.937 60.399 61.300 0.060 0.000 1.074 343 I CB 1.794 39.920 38.000 0.209 0.000 1.228 343 I HN -0.265 nan 8.210 nan 0.000 0.436 344 V N 5.325 125.151 119.914 -0.146 0.000 2.588 344 V HA 0.312 4.431 4.120 -0.002 0.000 0.304 344 V C -0.195 175.763 176.094 -0.227 0.000 1.042 344 V CA -0.747 61.440 62.300 -0.190 0.000 0.877 344 V CB 2.136 33.789 31.823 -0.284 0.000 0.996 344 V HN 0.657 nan 8.190 nan 0.000 0.425 345 E N 4.018 124.071 120.200 -0.244 0.000 2.194 345 E HA 0.290 4.639 4.350 -0.002 0.000 0.284 345 E C 0.531 177.006 176.600 -0.209 0.000 1.035 345 E CA -0.479 55.739 56.400 -0.305 0.000 0.836 345 E CB 1.328 30.854 29.700 -0.290 0.000 1.070 345 E HN 0.465 nan 8.360 nan 0.000 0.401 346 I N 2.184 122.608 120.570 -0.243 0.000 2.142 346 I HA -0.244 3.925 4.170 -0.002 0.000 0.240 346 I C 2.066 178.121 176.117 -0.103 0.000 1.078 346 I CA 1.428 62.662 61.300 -0.110 0.000 1.343 346 I CB -1.020 36.918 38.000 -0.103 0.000 1.046 346 I HN 0.559 nan 8.210 nan 0.000 0.405 347 T N 2.133 116.562 114.554 -0.209 0.000 2.622 347 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 347 T C -0.282 174.424 174.700 0.011 0.000 1.047 347 T CA 2.006 64.047 62.100 -0.098 0.000 1.159 347 T CB -1.219 67.572 68.868 -0.128 0.000 0.863 347 T HN 0.231 nan 8.240 nan 0.000 0.422 348 P HA 0.007 nan 4.420 nan 0.000 0.217 348 P C 1.593 178.967 177.300 0.122 0.000 1.150 348 P CA 0.569 63.723 63.100 0.090 0.000 0.832 348 P CB -0.163 31.582 31.700 0.075 0.000 0.787 349 L N -0.165 121.104 121.223 0.078 0.000 2.056 349 L HA -0.066 4.273 4.340 -0.002 0.000 0.207 349 L C 2.333 179.225 176.870 0.036 0.000 1.078 349 L CA 1.956 56.843 54.840 0.079 0.000 0.749 349 L CB -1.496 40.604 42.059 0.069 0.000 0.901 349 L HN -0.112 nan 8.230 nan 0.000 0.433 350 A N -1.335 121.501 122.820 0.027 0.000 1.883 350 A HA -0.312 4.007 4.320 -0.002 0.000 0.217 350 A C 2.419 180.013 177.584 0.017 0.000 1.186 350 A CA 1.897 53.936 52.037 0.003 0.000 0.624 350 A CB -1.164 17.841 19.000 0.008 0.000 0.822 350 A HN 0.728 nan 8.150 nan 0.000 0.444 351 H N -0.109 118.963 119.070 0.003 0.000 2.321 351 H HA -0.118 4.437 4.556 -0.002 0.000 0.300 351 H C 1.896 177.236 175.328 0.020 0.000 1.087 351 H CA 2.041 58.096 56.048 0.012 0.000 1.319 351 H CB -0.098 29.675 29.762 0.018 0.000 1.379 351 H HN 0.632 nan 8.280 nan 0.000 0.501 352 E N 0.201 120.401 120.200 -0.001 0.000 2.153 352 E HA -0.091 4.258 4.350 -0.002 0.000 0.194 352 E C 2.300 178.867 176.600 -0.055 0.000 0.988 352 E CA 0.876 57.275 56.400 -0.003 0.000 0.811 352 E CB 0.132 29.930 29.700 0.164 0.000 0.746 352 E HN 0.463 nan 8.360 nan 0.000 0.466 353 L N 0.477 121.660 121.223 -0.066 0.000 2.567 353 L HA 0.082 4.421 4.340 -0.002 0.000 0.225 353 L C -0.098 176.725 176.870 -0.077 0.000 1.119 353 L CA -0.182 54.608 54.840 -0.083 0.000 0.871 353 L CB -0.064 41.912 42.059 -0.138 0.000 1.036 353 L HN 0.108 nan 8.230 nan 0.000 0.459 354 N N 1.083 119.719 118.700 -0.106 0.000 2.738 354 N HA -0.161 4.579 4.740 -0.002 0.000 0.249 354 N C -0.720 174.769 175.510 -0.035 0.000 1.047 354 N CA 0.836 53.838 53.050 -0.079 0.000 0.707 354 N CB -1.572 36.888 38.487 -0.046 0.000 0.937 354 N HN 0.298 nan 8.380 nan 0.000 0.545 355 L N -0.262 120.931 121.223 -0.050 0.000 2.354 355 L HA 0.411 4.750 4.340 -0.002 0.000 0.269 355 L C 0.841 177.693 176.870 -0.029 0.000 1.005 355 L CA -0.877 53.937 54.840 -0.044 0.000 0.819 355 L CB 1.914 43.912 42.059 -0.101 0.000 1.311 355 L HN -0.122 nan 8.230 nan 0.000 0.423 356 K N 2.069 122.458 120.400 -0.018 0.000 2.448 356 K HA 0.062 4.382 4.320 -0.002 0.000 0.278 356 K C -1.612 174.978 176.600 -0.016 0.000 1.009 356 K CA -1.210 55.072 56.287 -0.009 0.000 0.995 356 K CB 1.013 33.511 32.500 -0.004 0.000 0.917 356 K HN 0.239 nan 8.250 nan 0.000 0.481 357 P HA -0.236 nan 4.420 nan 0.000 0.216 357 P C 1.071 178.366 177.300 -0.009 0.000 1.150 357 P CA 1.353 64.448 63.100 -0.009 0.000 0.843 357 P CB 0.172 31.868 31.700 -0.006 0.000 0.787 358 S N -0.621 115.076 115.700 -0.006 0.000 2.423 358 S HA -0.170 4.299 4.470 -0.002 0.000 0.231 358 S C 2.013 176.607 174.600 -0.010 0.000 1.014 358 S CA 1.163 59.362 58.200 -0.002 0.000 0.965 358 S CB -0.866 62.335 63.200 0.002 0.000 0.785 358 S HN 0.127 nan 8.310 nan 0.000 0.495 359 K N 0.936 121.321 120.400 -0.025 0.000 2.062 359 K HA 0.028 4.347 4.320 -0.002 0.000 0.205 359 K C 1.912 178.461 176.600 -0.084 0.000 1.051 359 K CA 1.241 57.499 56.287 -0.048 0.000 0.941 359 K CB -0.280 32.189 32.500 -0.052 0.000 0.719 359 K HN 0.305 nan 8.250 nan 0.000 0.440 360 V N 0.764 120.625 119.914 -0.088 0.000 2.295 360 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 360 V C 2.313 178.394 176.094 -0.022 0.000 1.049 360 V CA 1.512 63.733 62.300 -0.132 0.000 1.024 360 V CB -0.269 31.510 31.823 -0.074 0.000 0.648 360 V HN 0.145 nan 8.190 nan 0.000 0.447 361 V N -0.284 119.661 119.914 0.052 0.000 2.255 361 V HA -0.298 3.821 4.120 -0.002 0.000 0.247 361 V C 2.706 178.849 176.094 0.082 0.000 1.051 361 V CA 2.556 64.917 62.300 0.101 0.000 1.018 361 V CB -0.781 31.072 31.823 0.050 0.000 0.641 361 V HN 0.616 nan 8.190 nan 0.000 0.445 362 S N -0.552 115.162 115.700 0.025 0.000 2.359 362 S HA -0.173 4.296 4.470 -0.002 0.000 0.224 362 S C 1.930 176.531 174.600 0.003 0.000 1.035 362 S CA 1.907 60.115 58.200 0.014 0.000 1.018 362 S CB -0.375 62.823 63.200 -0.004 0.000 0.876 362 S HN 0.481 nan 8.310 nan 0.000 0.448 363 L N -0.256 120.932 121.223 -0.059 0.000 2.093 363 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 363 L C 2.293 179.113 176.870 -0.084 0.000 1.085 363 L CA 1.072 55.842 54.840 -0.116 0.000 0.755 363 L CB -0.560 41.361 42.059 -0.230 0.000 0.904 363 L HN 0.298 nan 8.230 nan 0.000 0.435 364 F N 0.477 120.409 119.950 -0.029 0.000 2.171 364 F HA -0.167 4.359 4.527 -0.002 0.000 0.300 364 F C 2.696 178.504 175.800 0.013 0.000 1.090 364 F CA 1.239 59.231 58.000 -0.012 0.000 1.293 364 F CB -0.470 38.518 39.000 -0.019 0.000 1.013 364 F HN -0.068 nan 8.300 nan 0.000 0.486 365 R N -0.541 120.071 120.500 0.188 0.000 2.092 365 R HA -0.103 4.236 4.340 -0.002 0.000 0.231 365 R C 2.160 178.519 176.300 0.098 0.000 1.119 365 R CA 1.326 57.497 56.100 0.119 0.000 0.970 365 R CB -0.714 29.634 30.300 0.079 0.000 0.864 365 R HN 0.126 nan 8.270 nan 0.000 0.440 366 V N 1.352 121.310 119.914 0.074 0.000 2.490 366 V HA -0.211 3.908 4.120 -0.002 0.000 0.250 366 V C 2.069 178.218 176.094 0.091 0.000 1.061 366 V CA 1.523 63.858 62.300 0.058 0.000 1.064 366 V CB -0.343 31.494 31.823 0.023 0.000 0.670 366 V HN 0.304 nan 8.190 nan 0.000 0.461 367 L N 0.085 121.380 121.223 0.121 0.000 2.478 367 L HA 0.175 4.514 4.340 -0.002 0.000 0.223 367 L C 1.816 178.856 176.870 0.283 0.000 1.140 367 L CA 1.056 56.014 54.840 0.196 0.000 0.842 367 L CB -0.319 41.854 42.059 0.190 0.000 0.953 367 L HN 0.562 nan 8.230 nan 0.000 0.452 368 G N -0.794 108.119 108.800 0.187 0.000 2.176 368 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.232 368 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.232 368 G C 0.381 175.349 174.900 0.114 0.000 0.986 368 G CA -0.104 45.077 45.100 0.134 0.000 0.643 368 G HN 0.485 nan 8.290 nan 0.000 0.522 369 A N -0.286 122.623 122.820 0.147 0.000 2.386 369 A HA 0.700 5.019 4.320 -0.002 0.000 0.248 369 A C 0.341 177.954 177.584 0.047 0.000 1.082 369 A CA 0.151 52.237 52.037 0.083 0.000 0.789 369 A CB 0.336 19.366 19.000 0.050 0.000 1.025 369 A HN 0.797 nan 8.150 nan 0.000 0.490 370 I N 1.446 122.021 120.570 0.010 0.000 2.342 370 I HA 0.307 4.476 4.170 -0.002 0.000 0.291 370 I C -0.406 175.703 176.117 -0.013 0.000 1.010 370 I CA 0.163 61.467 61.300 0.007 0.000 1.308 370 I CB 1.639 39.642 38.000 0.006 0.000 1.400 370 I HN 0.264 nan 8.210 nan 0.000 0.488 371 V N 7.630 127.545 119.914 0.002 0.000 2.378 371 V HA 0.606 4.725 4.120 -0.002 0.000 0.288 371 V C -0.117 175.978 176.094 0.002 0.000 1.016 371 V CA -0.619 61.675 62.300 -0.009 0.000 0.840 371 V CB 1.028 32.860 31.823 0.016 0.000 0.994 371 V HN 0.853 nan 8.190 nan 0.000 0.431 372 K N 2.753 123.152 120.400 -0.000 0.000 2.571 372 K HA 0.737 5.056 4.320 -0.002 0.000 0.289 372 K C 0.023 176.637 176.600 0.025 0.000 1.028 372 K CA -0.816 55.479 56.287 0.014 0.000 0.895 372 K CB 1.513 34.025 32.500 0.020 0.000 1.534 372 K HN 0.657 nan 8.250 nan 0.000 0.421 373 G N 0.014 108.838 108.800 0.041 0.000 2.544 373 G HA2 0.410 4.370 3.960 -0.002 0.000 0.242 373 G HA3 0.410 4.370 3.960 -0.002 0.000 0.242 373 G C -0.115 174.844 174.900 0.099 0.000 1.247 373 G CA -0.257 44.886 45.100 0.072 0.000 0.840 373 G HN 0.725 nan 8.290 nan 0.000 0.578 374 A N 1.205 124.123 122.820 0.163 0.000 2.445 374 A HA 0.549 4.868 4.320 -0.002 0.000 0.242 374 A C 1.177 178.830 177.584 0.114 0.000 1.075 374 A CA 0.394 52.546 52.037 0.192 0.000 0.777 374 A CB -0.106 19.081 19.000 0.312 0.000 1.013 374 A HN 1.252 nan 8.150 nan 0.000 0.493 375 T N -0.308 114.294 114.554 0.080 0.000 2.849 375 T HA 0.358 4.707 4.350 -0.002 0.000 0.284 375 T C 1.426 176.139 174.700 0.022 0.000 1.004 375 T CA -0.169 61.954 62.100 0.038 0.000 1.021 375 T CB 0.791 69.668 68.868 0.015 0.000 1.013 375 T HN 1.431 nan 8.240 nan 0.000 0.527 376 V N -0.542 119.377 119.914 0.008 0.000 2.453 376 V HA -0.104 4.015 4.120 -0.002 0.000 0.252 376 V C 2.783 178.859 176.094 -0.030 0.000 1.068 376 V CA 1.698 63.995 62.300 -0.005 0.000 1.070 376 V CB -2.064 29.756 31.823 -0.006 0.000 0.664 376 V HN 1.039 nan 8.190 nan 0.000 0.461 377 A N -0.054 122.741 122.820 -0.042 0.000 1.855 377 A HA -0.233 4.086 4.320 -0.002 0.000 0.215 377 A C 2.265 179.766 177.584 -0.137 0.000 1.191 377 A CA 2.001 53.993 52.037 -0.075 0.000 0.613 377 A CB -0.671 18.289 19.000 -0.066 0.000 0.829 377 A HN 0.610 nan 8.150 nan 0.000 0.442 378 Q N -0.713 118.998 119.800 -0.149 0.000 2.124 378 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 378 Q C 2.364 178.218 176.000 -0.244 0.000 0.977 378 Q CA 1.293 56.907 55.803 -0.315 0.000 0.850 378 Q CB -0.385 28.298 28.738 -0.091 0.000 0.901 378 Q HN 0.697 nan 8.270 nan 0.000 0.429 379 A N 1.163 123.956 122.820 -0.045 0.000 1.902 379 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 379 A C 1.803 179.362 177.584 -0.040 0.000 1.181 379 A CA 1.603 53.640 52.037 0.001 0.000 0.623 379 A CB -0.397 18.605 19.000 0.002 0.000 0.818 379 A HN 0.351 nan 8.150 nan 0.000 0.443 380 E N -0.366 119.789 120.200 -0.075 0.000 2.072 380 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 380 E C 2.339 178.883 176.600 -0.093 0.000 0.985 380 E CA 0.946 57.304 56.400 -0.071 0.000 0.801 380 E CB -0.279 29.380 29.700 -0.068 0.000 0.750 380 E HN 0.618 nan 8.360 nan 0.000 0.452 381 A N 0.726 123.430 122.820 -0.193 0.000 1.898 381 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 381 A C 1.674 179.178 177.584 -0.134 0.000 1.181 381 A CA 1.087 52.977 52.037 -0.245 0.000 0.620 381 A CB -0.433 18.290 19.000 -0.462 0.000 0.819 381 A HN 0.157 nan 8.150 nan 0.000 0.442 382 F N -0.539 119.405 119.950 -0.009 0.000 2.743 382 F HA 0.323 4.849 4.527 -0.002 0.000 0.297 382 F C 1.846 177.611 175.800 -0.058 0.000 1.131 382 F CA -0.105 57.885 58.000 -0.017 0.000 1.426 382 F CB -0.742 38.261 39.000 0.004 0.000 1.116 382 F HN 0.340 nan 8.300 nan 0.000 0.583 383 G N 1.905 110.755 108.800 0.084 0.000 2.272 383 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.280 383 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.280 383 G C 0.049 174.928 174.900 -0.035 0.000 1.067 383 G CA 0.377 45.486 45.100 0.015 0.000 0.902 383 G HN 0.528 nan 8.290 nan 0.000 0.500 384 I N -2.687 117.846 120.570 -0.061 0.000 2.562 384 I HA 0.793 4.962 4.170 -0.002 0.000 0.301 384 I C -2.193 173.868 176.117 -0.092 0.000 1.003 384 I CA -3.405 57.801 61.300 -0.156 0.000 1.127 384 I CB 1.614 39.382 38.000 -0.387 0.000 1.304 384 I HN -0.117 nan 8.210 nan 0.000 0.446 385 P HA 0.084 nan 4.420 nan 0.000 0.262 385 P C -0.156 177.127 177.300 -0.029 0.000 1.182 385 P CA -0.011 63.062 63.100 -0.045 0.000 0.761 385 P CB 0.547 32.225 31.700 -0.037 0.000 0.795 386 K N 1.705 122.094 120.400 -0.017 0.000 2.057 386 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 386 K C 2.094 178.696 176.600 0.003 0.000 1.049 386 K CA 1.954 58.238 56.287 -0.006 0.000 0.931 386 K CB -0.405 32.090 32.500 -0.008 0.000 0.714 386 K HN 0.555 nan 8.250 nan 0.000 0.440 387 S N 0.447 116.148 115.700 0.002 0.000 2.419 387 S HA -0.146 4.324 4.470 -0.002 0.000 0.235 387 S C 1.744 176.353 174.600 0.015 0.000 1.019 387 S CA 1.715 59.919 58.200 0.007 0.000 0.982 387 S CB -0.512 62.691 63.200 0.004 0.000 0.789 387 S HN 0.408 nan 8.310 nan 0.000 0.490 388 T N -3.097 111.468 114.554 0.018 0.000 3.145 388 T HA 0.696 5.045 4.350 -0.002 0.000 0.281 388 T C 1.516 176.250 174.700 0.057 0.000 1.003 388 T CA 0.223 62.343 62.100 0.034 0.000 0.901 388 T CB 0.278 69.165 68.868 0.032 0.000 1.112 388 T HN 0.419 nan 8.240 nan 0.000 0.535 389 A N 1.765 124.616 122.820 0.052 0.000 1.997 389 A HA 0.099 4.418 4.320 -0.002 0.000 0.221 389 A C 2.663 180.323 177.584 0.126 0.000 1.172 389 A CA 1.937 54.027 52.037 0.088 0.000 0.645 389 A CB -1.305 17.736 19.000 0.068 0.000 0.813 389 A HN 0.882 nan 8.150 nan 0.000 0.454 390 A N 0.104 122.976 122.820 0.087 0.000 2.024 390 A HA -0.084 4.235 4.320 -0.002 0.000 0.220 390 A C 2.395 180.029 177.584 0.084 0.000 1.164 390 A CA 2.213 54.296 52.037 0.077 0.000 0.643 390 A CB -0.797 18.234 19.000 0.051 0.000 0.806 390 A HN 1.111 nan 8.150 nan 0.000 0.451 391 S N -2.652 113.107 115.700 0.098 0.000 2.496 391 S HA 0.040 4.509 4.470 -0.002 0.000 0.224 391 S C 0.519 175.197 174.600 0.130 0.000 0.996 391 S CA 0.009 58.265 58.200 0.093 0.000 0.927 391 S CB -0.426 62.825 63.200 0.084 0.000 0.774 391 S HN 0.458 nan 8.310 nan 0.000 0.524 392 Y N 4.267 124.583 120.300 0.027 0.000 2.535 392 Y HA 0.359 4.908 4.550 -0.002 0.000 0.349 392 Y C -0.132 175.783 175.900 0.025 0.000 0.992 392 Y CA -1.190 56.925 58.100 0.024 0.000 1.248 392 Y CB 0.297 38.777 38.460 0.033 0.000 1.124 392 Y HN -0.019 nan 8.280 nan 0.000 0.520 393 K N 6.871 127.137 120.400 -0.224 0.000 2.368 393 K HA 0.262 4.581 4.320 -0.002 0.000 0.282 393 K C -0.735 175.728 176.600 -0.228 0.000 1.035 393 K CA -0.128 56.062 56.287 -0.163 0.000 0.973 393 K CB 1.149 33.580 32.500 -0.115 0.000 0.957 393 K HN 0.529 nan 8.250 nan 0.000 0.474 394 I N 1.480 121.991 120.570 -0.099 0.000 2.545 394 I HA 0.291 4.461 4.170 -0.002 0.000 0.292 394 I C -0.082 175.966 176.117 -0.114 0.000 1.040 394 I CA -1.055 60.191 61.300 -0.090 0.000 1.068 394 I CB 1.548 39.587 38.000 0.065 0.000 1.251 394 I HN 0.556 nan 8.210 nan 0.000 0.424 395 A N 4.666 127.347 122.820 -0.232 0.000 2.292 395 A HA 0.820 5.139 4.320 -0.002 0.000 0.319 395 A C 0.026 177.447 177.584 -0.272 0.000 1.206 395 A CA -0.351 51.475 52.037 -0.351 0.000 0.835 395 A CB 0.634 19.091 19.000 -0.904 0.000 1.164 395 A HN 0.793 nan 8.150 nan 0.000 0.505 396 T N 0.354 114.820 114.554 -0.147 0.000 2.893 396 T HA 0.680 5.030 4.350 -0.002 0.000 0.293 396 T C -0.342 174.351 174.700 -0.011 0.000 1.027 396 T CA -0.880 61.191 62.100 -0.048 0.000 0.988 396 T CB 1.116 69.987 68.868 0.005 0.000 1.043 396 T HN 0.424 nan 8.240 nan 0.000 0.461 397 M N 2.386 122.019 119.600 0.056 0.000 2.367 397 M HA 0.577 5.056 4.480 -0.002 0.000 0.339 397 M C -0.144 176.156 176.300 -0.000 0.000 1.177 397 M CA -0.437 54.898 55.300 0.058 0.000 1.068 397 M CB 1.435 34.116 32.600 0.135 0.000 1.602 397 M HN 0.757 nan 8.290 nan 0.000 0.457 398 K N 0.733 121.114 120.400 -0.033 0.000 2.477 398 K HA 0.768 5.087 4.320 -0.002 0.000 0.255 398 K C -0.976 175.578 176.600 -0.077 0.000 0.952 398 K CA -0.778 55.478 56.287 -0.051 0.000 0.826 398 K CB 2.908 35.392 32.500 -0.028 0.000 1.331 398 K HN 0.545 nan 8.250 nan 0.000 0.437 399 V N 0.000 119.864 119.914 -0.083 0.000 2.409 399 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 399 V CA 0.000 62.249 62.300 -0.086 0.000 1.235 399 V CB 0.000 31.757 31.823 -0.109 0.000 1.184 399 V HN 0.000 nan 8.190 nan 0.000 0.556