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 2ree_1_B DATA FIRST_RESID 226 DATA SEQUENCE NYYNLRHPKI EDLRDLIALE TLCWSENLQV DNEEIYRRIF KIPQGQFILE DATA SEQUENCE LEDKIVGAIY SQRIDNPQLL DNKTCTQVPL LHTESGVVVQ LLAVNILPEL DATA SEQUENCE QNQGLGDRLL EFMLQYCAQI SGVEKVVAVT LCRNYPDYSP MPMAEYIHQK DATA SEQUENCE NESGLLVDPL LRFHQIHGAK IEKLLPGYRP KDWENQTCGV LVSYDIQHR 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 226 N HA 0.000 nan 4.740 nan 0.000 0.220 226 N C 0.000 175.273 175.510 -0.396 0.000 1.280 226 N CA 0.000 52.856 53.050 -0.323 0.000 0.885 226 N CB 0.000 38.322 38.487 -0.274 0.000 1.341 227 Y N 2.194 122.249 120.300 -0.410 0.000 2.595 227 Y HA 0.310 4.860 4.550 -0.001 0.000 0.347 227 Y C -0.799 174.921 175.900 -0.299 0.000 1.025 227 Y CA -0.239 57.700 58.100 -0.269 0.000 1.295 227 Y CB 0.016 38.385 38.460 -0.153 0.000 1.147 227 Y HN 0.198 nan 8.280 nan 0.000 0.515 228 Y N 3.712 123.883 120.300 -0.214 0.000 2.308 228 Y HA 0.247 4.796 4.550 -0.001 0.000 0.329 228 Y C 0.203 175.938 175.900 -0.275 0.000 1.111 228 Y CA -0.645 57.348 58.100 -0.178 0.000 1.179 228 Y CB 0.910 39.274 38.460 -0.160 0.000 1.201 228 Y HN 0.565 nan 8.280 nan 0.000 0.483 229 N N 2.319 121.030 118.700 0.019 0.000 2.321 229 N HA 0.535 5.274 4.740 -0.001 0.000 0.299 229 N C -2.170 173.291 175.510 -0.081 0.000 1.048 229 N CA -0.619 52.401 53.050 -0.051 0.000 0.836 229 N CB 1.203 39.708 38.487 0.031 0.000 1.269 229 N HN 0.544 nan 8.380 nan 0.000 0.486 230 L N 3.142 124.263 121.223 -0.170 0.000 2.362 230 L HA 0.705 5.045 4.340 -0.001 0.000 0.275 230 L C -0.849 175.916 176.870 -0.175 0.000 0.998 230 L CA -0.362 54.334 54.840 -0.241 0.000 0.820 230 L CB 0.933 42.681 42.059 -0.517 0.000 1.270 230 L HN 0.822 nan 8.230 nan 0.000 0.415 231 R N 1.879 122.318 120.500 -0.101 0.000 2.716 231 R HA 0.520 4.859 4.340 -0.001 0.000 0.271 231 R C -1.228 174.996 176.300 -0.127 0.000 1.028 231 R CA -0.981 55.064 56.100 -0.091 0.000 0.883 231 R CB 0.762 31.041 30.300 -0.035 0.000 1.250 231 R HN 0.477 nan 8.270 nan 0.000 0.465 232 H N 1.091 120.128 119.070 -0.055 0.000 2.690 232 H HA 0.211 4.767 4.556 -0.001 0.000 0.365 232 H C -1.866 173.404 175.328 -0.097 0.000 1.142 232 H CA -1.190 54.749 56.048 -0.182 0.000 1.417 232 H CB 0.651 30.288 29.762 -0.207 0.000 1.446 232 H HN 0.424 nan 8.280 nan 0.000 0.599 233 P HA 0.170 nan 4.420 nan 0.000 0.274 233 P C -0.372 176.948 177.300 0.034 0.000 1.237 233 P CA -0.268 62.850 63.100 0.030 0.000 0.793 233 P CB 1.540 33.261 31.700 0.034 0.000 0.977 234 K N 0.778 121.203 120.400 0.042 0.000 2.400 234 K HA 0.379 4.699 4.320 -0.001 0.000 0.246 234 K C 1.498 178.136 176.600 0.063 0.000 0.995 234 K CA -0.924 55.391 56.287 0.047 0.000 0.840 234 K CB 1.593 34.123 32.500 0.049 0.000 1.293 234 K HN 0.199 nan 8.250 nan 0.000 0.445 235 I N 1.333 121.951 120.570 0.080 0.000 2.315 235 I HA -0.303 3.867 4.170 -0.001 0.000 0.251 235 I C 1.503 177.683 176.117 0.105 0.000 1.125 235 I CA 1.440 62.808 61.300 0.113 0.000 1.392 235 I CB -0.184 37.909 38.000 0.155 0.000 1.065 235 I HN 0.615 nan 8.210 nan 0.000 0.424 236 E N 0.807 121.054 120.200 0.079 0.000 2.219 236 E HA -0.219 4.130 4.350 -0.001 0.000 0.198 236 E C 1.528 178.167 176.600 0.065 0.000 0.998 236 E CA 1.183 57.622 56.400 0.065 0.000 0.818 236 E CB -0.307 29.424 29.700 0.051 0.000 0.741 236 E HN 0.484 nan 8.360 nan 0.000 0.477 237 D N -0.302 120.140 120.400 0.070 0.000 2.363 237 D HA -0.075 4.564 4.640 -0.001 0.000 0.220 237 D C 1.759 178.112 176.300 0.089 0.000 0.994 237 D CA 0.085 54.128 54.000 0.072 0.000 0.890 237 D CB -0.039 40.803 40.800 0.069 0.000 0.906 237 D HN 0.119 nan 8.370 nan 0.000 0.530 238 L N 1.264 122.548 121.223 0.103 0.000 1.997 238 L HA -0.243 4.097 4.340 -0.001 0.000 0.216 238 L C 2.266 179.193 176.870 0.095 0.000 1.074 238 L CA 1.823 56.734 54.840 0.119 0.000 0.763 238 L CB -0.308 41.839 42.059 0.148 0.000 0.890 238 L HN -0.176 nan 8.230 nan 0.000 0.434 239 R N -0.073 120.471 120.500 0.074 0.000 2.075 239 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 239 R C 1.924 178.261 176.300 0.062 0.000 1.126 239 R CA 1.636 57.771 56.100 0.059 0.000 0.963 239 R CB -0.816 29.510 30.300 0.043 0.000 0.858 239 R HN 0.482 nan 8.270 nan 0.000 0.435 240 D N -0.249 120.189 120.400 0.063 0.000 2.178 240 D HA -0.097 4.543 4.640 -0.001 0.000 0.202 240 D C 1.770 178.119 176.300 0.083 0.000 0.974 240 D CA 0.904 54.942 54.000 0.063 0.000 0.841 240 D CB 0.001 40.834 40.800 0.055 0.000 0.953 240 D HN 0.247 nan 8.370 nan 0.000 0.478 241 L N 0.148 121.434 121.223 0.106 0.000 2.179 241 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 241 L C 2.369 179.327 176.870 0.147 0.000 1.096 241 L CA 0.389 55.322 54.840 0.154 0.000 0.779 241 L CB -0.129 42.050 42.059 0.200 0.000 0.922 241 L HN -0.009 nan 8.230 nan 0.000 0.443 242 I N 0.062 120.698 120.570 0.109 0.000 2.179 242 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 242 I C 2.833 179.002 176.117 0.087 0.000 1.088 242 I CA 1.247 62.601 61.300 0.090 0.000 1.357 242 I CB -0.452 37.589 38.000 0.067 0.000 1.051 242 I HN 0.191 nan 8.210 nan 0.000 0.409 243 A N 0.714 123.579 122.820 0.075 0.000 1.883 243 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 243 A C 2.280 179.906 177.584 0.070 0.000 1.186 243 A CA 1.835 53.910 52.037 0.063 0.000 0.624 243 A CB -0.924 18.106 19.000 0.050 0.000 0.822 243 A HN 0.410 nan 8.150 nan 0.000 0.444 244 L N -0.240 121.034 121.223 0.085 0.000 2.046 244 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 244 L C 2.270 179.213 176.870 0.121 0.000 1.077 244 L CA 2.783 57.676 54.840 0.087 0.000 0.747 244 L CB -0.575 41.547 42.059 0.105 0.000 0.896 244 L HN 0.489 nan 8.230 nan 0.000 0.432 245 E N -0.848 119.455 120.200 0.173 0.000 2.058 245 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 245 E C 2.035 178.763 176.600 0.214 0.000 0.997 245 E CA 2.152 58.698 56.400 0.245 0.000 0.801 245 E CB -0.445 29.370 29.700 0.191 0.000 0.746 245 E HN 0.535 nan 8.360 nan 0.000 0.450 246 T N 0.600 115.235 114.554 0.135 0.000 2.746 246 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 246 T C 1.810 176.553 174.700 0.071 0.000 1.039 246 T CA 1.334 63.497 62.100 0.105 0.000 1.142 246 T CB -0.247 68.665 68.868 0.074 0.000 0.866 246 T HN 0.123 nan 8.240 nan 0.000 0.444 247 L N 0.119 121.366 121.223 0.040 0.000 2.201 247 L HA -0.040 4.299 4.340 -0.001 0.000 0.212 247 L C 2.452 179.273 176.870 -0.082 0.000 1.105 247 L CA 0.713 55.548 54.840 -0.010 0.000 0.775 247 L CB -0.372 41.680 42.059 -0.012 0.000 0.913 247 L HN 0.377 nan 8.230 nan 0.000 0.440 248 C N -2.058 117.165 119.300 -0.127 0.000 2.590 248 C HA 0.068 4.528 4.460 -0.001 0.000 0.272 248 C C 0.541 175.093 174.990 -0.728 0.000 1.338 248 C CA -0.527 58.224 59.018 -0.444 0.000 1.746 248 C CB -0.816 26.623 27.740 -0.502 0.000 2.020 248 C HN 0.434 nan 8.230 nan 0.000 0.531 249 W N 0.395 121.712 121.300 0.028 0.000 3.032 249 W HA 0.462 5.121 4.660 -0.001 0.000 0.335 249 W C 0.206 176.741 176.519 0.026 0.000 1.154 249 W CA -0.466 56.894 57.345 0.026 0.000 1.204 249 W CB 0.696 30.175 29.460 0.033 0.000 1.416 249 W HN -0.084 nan 8.180 nan 0.000 0.521 250 S N -0.291 115.589 115.700 0.299 0.000 2.589 250 S HA 0.032 4.501 4.470 -0.001 0.000 0.265 250 S C 1.017 175.721 174.600 0.174 0.000 1.342 250 S CA -0.058 58.252 58.200 0.184 0.000 1.005 250 S CB 1.333 64.625 63.200 0.154 0.000 0.909 250 S HN 0.730 nan 8.310 nan 0.000 0.555 251 E N 1.522 121.798 120.200 0.128 0.000 2.097 251 E HA -0.314 4.036 4.350 -0.001 0.000 0.196 251 E C 1.812 178.468 176.600 0.093 0.000 1.000 251 E CA 1.938 58.400 56.400 0.103 0.000 0.804 251 E CB -0.488 29.264 29.700 0.086 0.000 0.740 251 E HN 0.946 nan 8.360 nan 0.000 0.454 252 N N -0.663 118.100 118.700 0.105 0.000 2.459 252 N HA -0.100 4.640 4.740 -0.001 0.000 0.181 252 N C 1.623 177.160 175.510 0.045 0.000 1.046 252 N CA 0.459 53.562 53.050 0.088 0.000 0.904 252 N CB 0.043 38.608 38.487 0.132 0.000 0.964 252 N HN 0.181 nan 8.380 nan 0.000 0.444 253 L N -0.306 120.950 121.223 0.055 0.000 2.556 253 L HA 0.163 4.502 4.340 -0.001 0.000 0.226 253 L C 0.508 177.304 176.870 -0.124 0.000 1.089 253 L CA -0.177 54.640 54.840 -0.038 0.000 0.864 253 L CB -0.007 42.062 42.059 0.017 0.000 1.067 253 L HN 0.188 nan 8.230 nan 0.000 0.477 254 Q N 1.058 120.866 119.800 0.014 0.000 2.395 254 Q HA 0.165 4.505 4.340 -0.001 0.000 0.271 254 Q C -0.142 175.821 176.000 -0.062 0.000 1.026 254 Q CA -0.207 55.604 55.803 0.013 0.000 0.900 254 Q CB 1.370 30.164 28.738 0.094 0.000 1.266 254 Q HN 0.136 nan 8.270 nan 0.000 0.430 255 V N -1.236 118.628 119.914 -0.084 0.000 3.036 255 V HA 0.318 4.437 4.120 -0.001 0.000 0.308 255 V C -0.126 175.942 176.094 -0.042 0.000 1.070 255 V CA -1.039 61.209 62.300 -0.086 0.000 1.056 255 V CB 1.278 33.023 31.823 -0.131 0.000 1.084 255 V HN 0.837 nan 8.190 nan 0.000 0.471 256 D N 1.766 122.143 120.400 -0.039 0.000 2.411 256 D HA 0.197 4.836 4.640 -0.001 0.000 0.251 256 D C 0.634 176.929 176.300 -0.009 0.000 1.201 256 D CA -0.513 53.477 54.000 -0.017 0.000 0.996 256 D CB 0.226 41.016 40.800 -0.016 0.000 1.101 256 D HN 0.413 nan 8.370 nan 0.000 0.504 257 N N -0.045 118.658 118.700 0.005 0.000 2.223 257 N HA -0.132 4.607 4.740 -0.001 0.000 0.185 257 N C 1.227 176.761 175.510 0.041 0.000 1.016 257 N CA 0.956 54.018 53.050 0.021 0.000 0.863 257 N CB -0.232 38.262 38.487 0.011 0.000 0.983 257 N HN 0.504 nan 8.380 nan 0.000 0.429 258 E N 0.456 120.669 120.200 0.022 0.000 2.106 258 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 258 E C 1.801 178.448 176.600 0.079 0.000 0.984 258 E CA 0.803 57.232 56.400 0.048 0.000 0.806 258 E CB -0.094 29.614 29.700 0.014 0.000 0.750 258 E HN 0.383 nan 8.360 nan 0.000 0.458 259 E N 0.345 120.556 120.200 0.019 0.000 2.072 259 E HA -0.099 4.251 4.350 -0.001 0.000 0.190 259 E C 1.721 178.290 176.600 -0.052 0.000 0.982 259 E CA 0.723 57.109 56.400 -0.022 0.000 0.803 259 E CB -0.113 29.546 29.700 -0.068 0.000 0.755 259 E HN 0.102 nan 8.360 nan 0.000 0.453 260 I N 0.714 121.254 120.570 -0.050 0.000 2.208 260 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 260 I C 2.230 178.373 176.117 0.044 0.000 1.097 260 I CA 1.414 62.680 61.300 -0.058 0.000 1.363 260 I CB -1.393 36.608 38.000 0.003 0.000 1.051 260 I HN 0.259 nan 8.210 nan 0.000 0.413 261 Y N 1.998 122.295 120.300 -0.005 0.000 2.145 261 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 261 Y C 2.983 178.932 175.900 0.081 0.000 1.145 261 Y CA 2.099 60.218 58.100 0.031 0.000 1.148 261 Y CB -0.404 38.052 38.460 -0.007 0.000 0.981 261 Y HN 0.016 nan 8.280 nan 0.000 0.507 262 R N 0.386 120.939 120.500 0.087 0.000 2.096 262 R HA -0.236 4.103 4.340 -0.001 0.000 0.240 262 R C 2.357 178.610 176.300 -0.078 0.000 1.139 262 R CA 2.179 58.297 56.100 0.030 0.000 0.952 262 R CB -0.264 30.067 30.300 0.051 0.000 0.854 262 R HN 0.366 nan 8.270 nan 0.000 0.436 263 R N 0.487 120.939 120.500 -0.079 0.000 2.091 263 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 263 R C 2.441 178.700 176.300 -0.068 0.000 1.136 263 R CA 2.063 58.117 56.100 -0.076 0.000 0.959 263 R CB -0.561 29.715 30.300 -0.040 0.000 0.856 263 R HN 0.496 nan 8.270 nan 0.000 0.437 264 I N -2.700 117.831 120.570 -0.064 0.000 2.876 264 I HA -0.016 4.154 4.170 -0.001 0.000 0.264 264 I C 1.823 177.867 176.117 -0.121 0.000 1.204 264 I CA 1.128 62.391 61.300 -0.061 0.000 1.485 264 I CB -0.147 37.855 38.000 0.003 0.000 1.103 264 I HN -0.006 nan 8.210 nan 0.000 0.446 265 F N 2.277 121.979 119.950 -0.413 0.000 2.343 265 F HA 0.215 4.742 4.527 -0.000 0.000 0.286 265 F C 2.257 177.908 175.800 -0.249 0.000 1.057 265 F CA 0.966 58.703 58.000 -0.438 0.000 1.365 265 F CB -0.050 38.404 39.000 -0.909 0.000 1.114 265 F HN -0.251 nan 8.300 nan 0.000 0.545 266 K N 0.837 121.013 120.400 -0.373 0.000 2.137 266 K HA 0.173 4.492 4.320 -0.001 0.000 0.202 266 K C 0.885 177.311 176.600 -0.291 0.000 1.052 266 K CA 1.229 57.290 56.287 -0.377 0.000 0.961 266 K CB 0.141 32.541 32.500 -0.167 0.000 0.741 266 K HN 0.366 nan 8.250 nan 0.000 0.452 267 I N 1.522 121.942 120.570 -0.251 0.000 3.061 267 I HA 0.131 4.300 4.170 -0.001 0.000 0.341 267 I C -1.932 174.068 176.117 -0.194 0.000 1.457 267 I CA -1.326 59.840 61.300 -0.223 0.000 0.921 267 I CB 0.992 38.814 38.000 -0.296 0.000 1.845 267 I HN -0.190 nan 8.210 nan 0.000 0.535 268 P HA -0.229 nan 4.420 nan 0.000 0.219 268 P C 1.421 178.496 177.300 -0.375 0.000 1.146 268 P CA 1.431 64.399 63.100 -0.220 0.000 0.808 268 P CB 0.114 31.691 31.700 -0.205 0.000 0.779 269 Q N 0.054 119.591 119.800 -0.438 0.000 2.437 269 Q HA -0.018 4.321 4.340 -0.001 0.000 0.210 269 Q C 1.763 177.609 176.000 -0.258 0.000 0.972 269 Q CA 1.933 57.380 55.803 -0.594 0.000 0.903 269 Q CB -1.387 27.189 28.738 -0.270 0.000 0.967 269 Q HN 0.225 nan 8.270 nan 0.000 0.486 270 G N 0.611 109.320 108.800 -0.153 0.000 3.126 270 G HA2 0.073 4.033 3.960 -0.001 0.000 0.224 270 G HA3 0.073 4.033 3.960 -0.001 0.000 0.224 270 G C 0.188 175.048 174.900 -0.068 0.000 1.142 270 G CA -0.243 44.852 45.100 -0.009 0.000 0.759 270 G HN 0.145 nan 8.290 nan 0.000 0.550 271 Q N 0.102 119.769 119.800 -0.221 0.000 2.365 271 Q HA 0.611 4.951 4.340 -0.001 0.000 0.269 271 Q C -1.724 173.992 176.000 -0.474 0.000 1.061 271 Q CA -0.774 54.919 55.803 -0.183 0.000 0.816 271 Q CB 2.207 30.939 28.738 -0.011 0.000 1.325 271 Q HN 0.113 nan 8.270 nan 0.000 0.446 272 F N 1.077 120.954 119.950 -0.121 0.000 2.529 272 F HA 0.452 4.978 4.527 -0.001 0.000 0.320 272 F C -0.391 175.265 175.800 -0.240 0.000 1.118 272 F CA -0.909 56.967 58.000 -0.208 0.000 0.915 272 F CB 1.437 40.291 39.000 -0.243 0.000 1.161 272 F HN 0.325 nan 8.300 nan 0.000 0.445 273 I N 3.911 124.461 120.570 -0.033 0.000 2.412 273 I HA 0.396 4.565 4.170 -0.001 0.000 0.296 273 I C -0.959 175.115 176.117 -0.072 0.000 0.987 273 I CA -0.848 60.410 61.300 -0.070 0.000 1.180 273 I CB 1.540 39.517 38.000 -0.039 0.000 1.340 273 I HN 0.352 nan 8.210 nan 0.000 0.455 274 L N 7.108 128.284 121.223 -0.078 0.000 2.287 274 L HA 0.508 4.847 4.340 -0.001 0.000 0.287 274 L C -0.406 176.470 176.870 0.010 0.000 1.022 274 L CA 0.022 54.817 54.840 -0.075 0.000 0.814 274 L CB 0.797 42.770 42.059 -0.144 0.000 1.217 274 L HN 0.582 nan 8.230 nan 0.000 0.420 275 E N 4.076 124.314 120.200 0.062 0.000 2.195 275 E HA 0.458 4.807 4.350 -0.001 0.000 0.271 275 E C -1.483 175.231 176.600 0.189 0.000 0.923 275 E CA -0.920 55.541 56.400 0.102 0.000 0.790 275 E CB 2.493 32.236 29.700 0.070 0.000 1.155 275 E HN 0.409 nan 8.360 nan 0.000 0.402 276 L N 3.331 124.636 121.223 0.136 0.000 2.316 276 L HA 0.268 4.608 4.340 -0.001 0.000 0.280 276 L C -0.103 176.779 176.870 0.019 0.000 1.006 276 L CA 0.543 55.407 54.840 0.039 0.000 0.836 276 L CB -0.314 41.764 42.059 0.032 0.000 1.221 276 L HN 0.747 nan 8.230 nan 0.000 0.418 277 E N 1.937 122.154 120.200 0.028 0.000 3.180 277 E HA -0.273 4.077 4.350 -0.001 0.000 0.321 277 E C -0.557 176.064 176.600 0.036 0.000 1.452 277 E CA 1.522 57.933 56.400 0.017 0.000 1.710 277 E CB -0.638 29.050 29.700 -0.020 0.000 1.867 277 E HN 0.731 nan 8.360 nan 0.000 0.513 278 D N 1.507 121.916 120.400 0.014 0.000 2.460 278 D HA 0.162 4.801 4.640 -0.001 0.000 0.229 278 D C -0.246 176.068 176.300 0.025 0.000 1.170 278 D CA 0.357 54.369 54.000 0.020 0.000 0.827 278 D CB 0.115 40.919 40.800 0.007 0.000 0.973 278 D HN 0.085 nan 8.370 nan 0.000 0.496 279 K N 1.199 121.618 120.400 0.031 0.000 2.345 279 K HA 0.380 4.700 4.320 -0.001 0.000 0.255 279 K C -0.522 176.104 176.600 0.044 0.000 0.934 279 K CA -0.656 55.651 56.287 0.032 0.000 0.801 279 K CB 1.569 34.084 32.500 0.026 0.000 1.137 279 K HN -0.127 nan 8.250 nan 0.000 0.424 280 I N 5.004 125.598 120.570 0.039 0.000 2.471 280 I HA -0.022 4.148 4.170 -0.001 0.000 0.286 280 I C 1.115 177.254 176.117 0.036 0.000 1.079 280 I CA -0.142 61.181 61.300 0.037 0.000 1.398 280 I CB 1.039 39.061 38.000 0.035 0.000 1.403 280 I HN 0.506 nan 8.210 nan 0.000 0.530 281 V N 2.333 122.269 119.914 0.036 0.000 3.398 281 V HA 0.631 4.751 4.120 -0.001 0.000 0.298 281 V C 0.455 176.542 176.094 -0.012 0.000 1.496 281 V CA 0.135 62.452 62.300 0.028 0.000 1.044 281 V CB 0.077 31.942 31.823 0.071 0.000 0.880 281 V HN 0.801 nan 8.190 nan 0.000 0.443 282 G N -0.718 108.064 108.800 -0.030 0.000 2.601 282 G HA2 0.847 4.807 3.960 -0.001 0.000 0.291 282 G HA3 0.847 4.807 3.960 -0.001 0.000 0.291 282 G C -1.487 173.358 174.900 -0.091 0.000 1.456 282 G CA -0.095 44.965 45.100 -0.067 0.000 0.804 282 G HN 1.175 nan 8.290 nan 0.000 0.499 283 A N -0.038 122.701 122.820 -0.134 0.000 2.566 283 A HA 0.775 5.095 4.320 -0.001 0.000 0.297 283 A C -1.614 175.775 177.584 -0.324 0.000 1.059 283 A CA -0.469 51.388 52.037 -0.300 0.000 0.691 283 A CB 1.532 20.233 19.000 -0.499 0.000 1.282 283 A HN 1.535 nan 8.150 nan 0.000 0.401 284 I N 1.349 121.732 120.570 -0.311 0.000 2.465 284 I HA 0.745 4.914 4.170 -0.001 0.000 0.291 284 I C -1.726 174.282 176.117 -0.182 0.000 1.014 284 I CA -0.753 60.467 61.300 -0.133 0.000 1.093 284 I CB 1.284 39.310 38.000 0.044 0.000 1.267 284 I HN 0.678 nan 8.210 nan 0.000 0.431 285 Y N 4.899 125.280 120.300 0.135 0.000 2.524 285 Y HA 0.719 5.268 4.550 -0.001 0.000 0.344 285 Y C 0.118 176.079 175.900 0.101 0.000 1.012 285 Y CA -0.547 57.610 58.100 0.096 0.000 1.068 285 Y CB 2.208 40.713 38.460 0.076 0.000 1.249 285 Y HN 0.566 nan 8.280 nan 0.000 0.468 286 S N 1.377 117.227 115.700 0.249 0.000 2.588 286 S HA 0.732 5.201 4.470 -0.001 0.000 0.269 286 S C -1.527 173.136 174.600 0.105 0.000 1.157 286 S CA -1.021 57.283 58.200 0.174 0.000 0.824 286 S CB 2.331 65.641 63.200 0.184 0.000 1.126 286 S HN 0.744 nan 8.310 nan 0.000 0.464 287 Q N 0.620 120.487 119.800 0.112 0.000 2.683 287 Q HA 0.697 5.037 4.340 -0.001 0.000 0.302 287 Q C -1.329 174.808 176.000 0.228 0.000 1.042 287 Q CA -1.312 54.569 55.803 0.130 0.000 0.773 287 Q CB 1.456 30.256 28.738 0.105 0.000 1.508 287 Q HN 0.723 nan 8.270 nan 0.000 0.459 288 R N 0.578 121.306 120.500 0.381 0.000 2.562 288 R HA 0.672 5.011 4.340 -0.001 0.000 0.298 288 R C -0.531 175.822 176.300 0.088 0.000 0.961 288 R CA -0.519 55.683 56.100 0.170 0.000 0.881 288 R CB 1.731 32.089 30.300 0.098 0.000 1.159 288 R HN 0.718 nan 8.270 nan 0.000 0.450 289 I N -2.157 118.443 120.570 0.050 0.000 3.042 289 I HA 0.452 4.621 4.170 -0.001 0.000 0.310 289 I C -0.229 175.891 176.117 0.004 0.000 1.117 289 I CA -0.930 60.384 61.300 0.024 0.000 1.003 289 I CB 2.433 40.463 38.000 0.050 0.000 1.228 289 I HN 0.367 nan 8.210 nan 0.000 0.443 290 D N 1.328 121.725 120.400 -0.005 0.000 2.162 290 D HA 0.021 4.660 4.640 -0.001 0.000 0.203 290 D C 0.104 176.405 176.300 0.002 0.000 0.967 290 D CA 1.496 55.491 54.000 -0.008 0.000 0.840 290 D CB 0.178 40.971 40.800 -0.012 0.000 0.972 290 D HN 0.599 nan 8.370 nan 0.000 0.482 291 N N -1.562 117.144 118.700 0.010 0.000 2.555 291 N HA 0.064 4.803 4.740 -0.001 0.000 0.265 291 N C -2.585 172.935 175.510 0.018 0.000 1.135 291 N CA -1.021 52.036 53.050 0.012 0.000 0.925 291 N CB 2.274 40.765 38.487 0.007 0.000 1.662 291 N HN -0.346 nan 8.380 nan 0.000 0.489 292 P HA -0.069 nan 4.420 nan 0.000 0.229 292 P C 1.197 178.506 177.300 0.015 0.000 1.160 292 P CA 0.709 63.819 63.100 0.016 0.000 0.777 292 P CB 0.373 32.077 31.700 0.007 0.000 0.814 293 Q N 0.697 120.504 119.800 0.012 0.000 2.197 293 Q HA -0.169 4.170 4.340 -0.001 0.000 0.207 293 Q C 1.793 177.805 176.000 0.020 0.000 0.984 293 Q CA 1.473 57.283 55.803 0.012 0.000 0.869 293 Q CB -0.897 27.846 28.738 0.009 0.000 0.906 293 Q HN 0.288 nan 8.270 nan 0.000 0.426 294 L N 0.435 121.672 121.223 0.023 0.000 2.353 294 L HA -0.143 4.197 4.340 -0.001 0.000 0.220 294 L C 2.251 179.148 176.870 0.046 0.000 1.133 294 L CA 0.408 55.265 54.840 0.029 0.000 0.798 294 L CB -0.250 41.825 42.059 0.026 0.000 0.922 294 L HN 0.197 nan 8.230 nan 0.000 0.445 295 L N -1.311 119.945 121.223 0.056 0.000 2.418 295 L HA -0.004 4.336 4.340 -0.001 0.000 0.218 295 L C 0.272 177.197 176.870 0.092 0.000 1.125 295 L CA -0.073 54.824 54.840 0.096 0.000 0.835 295 L CB -0.334 41.778 42.059 0.089 0.000 0.953 295 L HN 0.128 nan 8.230 nan 0.000 0.454 296 D N 1.653 122.084 120.400 0.053 0.000 2.493 296 D HA -0.038 4.601 4.640 -0.001 0.000 0.240 296 D C 0.569 176.900 176.300 0.050 0.000 1.142 296 D CA 0.487 54.513 54.000 0.044 0.000 0.872 296 D CB 0.214 41.029 40.800 0.025 0.000 1.173 296 D HN 0.087 nan 8.370 nan 0.000 0.467 297 N N 0.848 119.581 118.700 0.056 0.000 2.714 297 N HA -0.192 4.548 4.740 -0.001 0.000 0.250 297 N C -0.502 175.032 175.510 0.040 0.000 1.117 297 N CA 0.889 53.966 53.050 0.045 0.000 0.719 297 N CB -0.501 38.003 38.487 0.028 0.000 1.081 297 N HN 0.442 nan 8.380 nan 0.000 0.557 298 K N 0.786 121.223 120.400 0.060 0.000 2.118 298 K HA 0.433 4.752 4.320 -0.001 0.000 0.254 298 K C 1.015 177.593 176.600 -0.037 0.000 0.961 298 K CA -0.317 55.980 56.287 0.017 0.000 0.876 298 K CB 1.340 33.857 32.500 0.029 0.000 1.077 298 K HN 0.241 nan 8.250 nan 0.000 0.440 299 T N -2.803 111.674 114.554 -0.129 0.000 2.918 299 T HA 0.097 4.447 4.350 -0.001 0.000 0.283 299 T C 1.745 176.147 174.700 -0.495 0.000 1.001 299 T CA -0.773 61.168 62.100 -0.264 0.000 1.041 299 T CB 0.653 69.423 68.868 -0.162 0.000 1.028 299 T HN 0.783 nan 8.240 nan 0.000 0.511 300 C N 0.421 119.269 119.300 -0.754 0.000 2.410 300 C HA -0.064 4.395 4.460 -0.001 0.000 0.281 300 C C 2.671 177.456 174.990 -0.342 0.000 1.318 300 C CA 0.966 59.520 59.018 -0.772 0.000 1.776 300 C CB -2.336 25.032 27.740 -0.619 0.000 1.942 300 C HN 1.025 nan 8.230 nan 0.000 0.508 301 T N -1.704 112.708 114.554 -0.236 0.000 3.055 301 T HA -0.055 4.294 4.350 -0.001 0.000 0.265 301 T C 1.626 176.264 174.700 -0.103 0.000 1.111 301 T CA 1.261 63.279 62.100 -0.137 0.000 1.118 301 T CB -0.513 68.295 68.868 -0.099 0.000 0.909 301 T HN 0.760 nan 8.240 nan 0.000 0.501 302 Q N 0.389 120.119 119.800 -0.117 0.000 2.354 302 Q HA 0.167 4.506 4.340 -0.001 0.000 0.203 302 Q C 2.355 178.327 176.000 -0.047 0.000 0.933 302 Q CA 0.282 56.044 55.803 -0.068 0.000 0.901 302 Q CB -0.146 28.556 28.738 -0.060 0.000 1.007 302 Q HN 0.377 nan 8.270 nan 0.000 0.495 303 V N 1.819 121.689 119.914 -0.073 0.000 2.324 303 V HA -0.212 3.907 4.120 -0.001 0.000 0.250 303 V C -0.848 175.258 176.094 0.020 0.000 1.060 303 V CA 1.988 64.281 62.300 -0.012 0.000 1.042 303 V CB -1.263 30.557 31.823 -0.005 0.000 0.650 303 V HN 0.251 nan 8.190 nan 0.000 0.450 304 P HA -0.140 nan 4.420 nan 0.000 0.218 304 P C 1.542 178.876 177.300 0.057 0.000 1.146 304 P CA 1.152 64.267 63.100 0.025 0.000 0.813 304 P CB -0.092 31.608 31.700 0.001 0.000 0.778 305 L N -1.985 119.261 121.223 0.039 0.000 2.465 305 L HA -0.076 4.264 4.340 -0.001 0.000 0.224 305 L C 2.084 178.985 176.870 0.051 0.000 1.145 305 L CA 1.321 56.187 54.840 0.042 0.000 0.834 305 L CB -1.101 40.971 42.059 0.021 0.000 0.944 305 L HN -0.015 nan 8.230 nan 0.000 0.451 306 L N -1.760 119.500 121.223 0.061 0.000 2.492 306 L HA -0.026 4.314 4.340 -0.001 0.000 0.223 306 L C 0.764 177.671 176.870 0.063 0.000 1.132 306 L CA -0.186 54.686 54.840 0.053 0.000 0.850 306 L CB -0.522 41.572 42.059 0.058 0.000 0.966 306 L HN 0.222 nan 8.230 nan 0.000 0.454 307 H N 0.570 119.647 119.070 0.013 0.000 3.004 307 H HA 0.084 4.639 4.556 -0.001 0.000 0.316 307 H C -0.183 175.148 175.328 0.005 0.000 1.014 307 H CA 0.463 56.518 56.048 0.011 0.000 1.454 307 H CB 0.590 30.357 29.762 0.008 0.000 1.472 307 H HN -0.117 nan 8.280 nan 0.000 0.571 308 T N 3.372 117.526 114.554 -0.665 0.000 2.921 308 T HA 0.119 4.468 4.350 -0.001 0.000 0.297 308 T C 0.950 175.294 174.700 -0.594 0.000 1.013 308 T CA -0.616 61.166 62.100 -0.530 0.000 0.990 308 T CB 1.204 69.944 68.868 -0.214 0.000 1.023 308 T HN 0.911 nan 8.240 nan 0.000 0.447 309 E N 2.361 122.306 120.200 -0.424 0.000 2.160 309 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 309 E C 1.402 177.935 176.600 -0.112 0.000 0.991 309 E CA 1.644 57.925 56.400 -0.198 0.000 0.810 309 E CB 0.082 29.735 29.700 -0.080 0.000 0.742 309 E HN 0.687 nan 8.360 nan 0.000 0.466 310 S N -0.763 114.869 115.700 -0.112 0.000 2.577 310 S HA 0.216 4.685 4.470 -0.001 0.000 0.219 310 S C 0.764 175.327 174.600 -0.061 0.000 0.962 310 S CA -0.148 58.011 58.200 -0.069 0.000 0.921 310 S CB 0.672 63.839 63.200 -0.056 0.000 0.789 310 S HN 0.247 nan 8.310 nan 0.000 0.497 311 G N 1.501 110.253 108.800 -0.079 0.000 2.305 311 G HA2 0.325 4.285 3.960 -0.001 0.000 0.243 311 G HA3 0.325 4.285 3.960 -0.001 0.000 0.243 311 G C 0.868 175.755 174.900 -0.021 0.000 1.288 311 G CA -0.000 45.071 45.100 -0.049 0.000 0.901 311 G HN 0.828 nan 8.290 nan 0.000 0.516 312 V N 0.884 120.790 119.914 -0.014 0.000 3.380 312 V HA 0.153 4.273 4.120 -0.001 0.000 0.268 312 V C 0.687 176.785 176.094 0.006 0.000 1.168 312 V CA 0.330 62.625 62.300 -0.007 0.000 1.156 312 V CB -0.564 31.253 31.823 -0.009 0.000 0.785 312 V HN 0.303 nan 8.190 nan 0.000 0.487 313 V N 1.044 120.968 119.914 0.017 0.000 2.384 313 V HA 0.439 4.559 4.120 -0.001 0.000 0.287 313 V C 0.012 176.137 176.094 0.053 0.000 1.020 313 V CA -0.547 61.773 62.300 0.034 0.000 0.850 313 V CB 1.608 33.452 31.823 0.035 0.000 0.987 313 V HN 0.170 nan 8.190 nan 0.000 0.436 314 V N 5.123 125.074 119.914 0.063 0.000 2.461 314 V HA 0.272 4.392 4.120 -0.001 0.000 0.275 314 V C 0.233 176.387 176.094 0.100 0.000 1.047 314 V CA -0.174 62.179 62.300 0.089 0.000 0.955 314 V CB 1.342 33.220 31.823 0.091 0.000 0.988 314 V HN 0.950 nan 8.190 nan 0.000 0.471 315 Q N 4.433 124.301 119.800 0.113 0.000 2.368 315 Q HA 0.385 4.724 4.340 -0.001 0.000 0.256 315 Q C -1.301 174.778 176.000 0.132 0.000 0.980 315 Q CA -0.949 54.922 55.803 0.113 0.000 0.887 315 Q CB 1.262 30.065 28.738 0.108 0.000 1.221 315 Q HN 0.525 nan 8.270 nan 0.000 0.458 316 L N 5.304 126.612 121.223 0.142 0.000 2.360 316 L HA 0.090 4.429 4.340 -0.001 0.000 0.276 316 L C 0.704 177.678 176.870 0.172 0.000 1.121 316 L CA 0.739 55.682 54.840 0.172 0.000 0.845 316 L CB 0.894 43.068 42.059 0.192 0.000 1.143 316 L HN 0.863 nan 8.230 nan 0.000 0.452 317 L N 2.963 124.302 121.223 0.194 0.000 2.408 317 L HA 0.439 4.779 4.340 -0.001 0.000 0.215 317 L C 0.559 177.537 176.870 0.181 0.000 1.081 317 L CA 0.292 55.228 54.840 0.161 0.000 0.840 317 L CB 0.081 42.212 42.059 0.120 0.000 1.002 317 L HN 0.750 nan 8.230 nan 0.000 0.468 318 A N -0.657 122.338 122.820 0.292 0.000 2.590 318 A HA 0.594 4.913 4.320 -0.001 0.000 0.294 318 A C -1.555 176.253 177.584 0.373 0.000 1.046 318 A CA -0.444 51.803 52.037 0.351 0.000 0.684 318 A CB 1.183 20.416 19.000 0.388 0.000 1.279 318 A HN -0.242 nan 8.150 nan 0.000 0.415 319 V N 2.518 122.650 119.914 0.364 0.000 2.376 319 V HA 0.432 4.552 4.120 -0.001 0.000 0.287 319 V C -0.733 175.478 176.094 0.195 0.000 1.015 319 V CA -0.814 61.620 62.300 0.224 0.000 0.834 319 V CB 1.318 33.247 31.823 0.176 0.000 1.001 319 V HN 0.718 nan 8.190 nan 0.000 0.428 320 N N 5.183 123.971 118.700 0.146 0.000 2.444 320 N HA 0.598 5.338 4.740 -0.001 0.000 0.262 320 N C -0.964 174.520 175.510 -0.043 0.000 0.974 320 N CA -0.412 52.690 53.050 0.086 0.000 0.933 320 N CB 1.707 40.322 38.487 0.214 0.000 1.137 320 N HN 0.434 nan 8.380 nan 0.000 0.498 321 I N 2.346 122.844 120.570 -0.120 0.000 2.466 321 I HA 0.281 4.450 4.170 -0.001 0.000 0.289 321 I C 0.277 176.317 176.117 -0.129 0.000 1.026 321 I CA -0.762 60.463 61.300 -0.125 0.000 1.078 321 I CB 1.717 39.625 38.000 -0.153 0.000 1.249 321 I HN 0.317 nan 8.210 nan 0.000 0.429 322 L N 8.699 129.873 121.223 -0.083 0.000 2.601 322 L HA 0.004 4.343 4.340 -0.001 0.000 0.277 322 L C -1.204 175.615 176.870 -0.084 0.000 1.219 322 L CA -0.455 54.344 54.840 -0.069 0.000 0.915 322 L CB 0.555 42.597 42.059 -0.028 0.000 1.160 322 L HN 0.400 nan 8.230 nan 0.000 0.494 323 P HA -0.209 nan 4.420 nan 0.000 0.218 323 P C 0.665 177.926 177.300 -0.066 0.000 1.146 323 P CA 1.382 64.421 63.100 -0.101 0.000 0.813 323 P CB 0.125 31.766 31.700 -0.099 0.000 0.778 324 E N -1.061 119.113 120.200 -0.043 0.000 2.435 324 E HA -0.002 4.347 4.350 -0.001 0.000 0.195 324 E C 1.038 177.630 176.600 -0.013 0.000 1.029 324 E CA 0.456 56.842 56.400 -0.024 0.000 0.865 324 E CB -0.664 29.029 29.700 -0.012 0.000 0.833 324 E HN 0.189 nan 8.360 nan 0.000 0.510 325 L N 1.232 122.444 121.223 -0.017 0.000 2.667 325 L HA 0.183 4.523 4.340 -0.001 0.000 0.232 325 L C 0.637 177.486 176.870 -0.034 0.000 1.138 325 L CA 0.150 54.989 54.840 -0.001 0.000 0.921 325 L CB 0.080 42.154 42.059 0.025 0.000 1.180 325 L HN 0.046 nan 8.230 nan 0.000 0.487 326 Q N 1.071 120.837 119.800 -0.056 0.000 2.471 326 Q HA 0.100 4.440 4.340 -0.001 0.000 0.223 326 Q C 0.392 176.361 176.000 -0.052 0.000 1.045 326 Q CA -0.061 55.694 55.803 -0.079 0.000 0.956 326 Q CB 0.285 28.959 28.738 -0.108 0.000 1.249 326 Q HN 0.388 nan 8.270 nan 0.000 0.549 327 N N 0.460 119.127 118.700 -0.055 0.000 2.708 327 N HA -0.291 4.449 4.740 -0.001 0.000 0.251 327 N C -0.432 175.074 175.510 -0.006 0.000 1.017 327 N CA 0.857 53.893 53.050 -0.024 0.000 0.742 327 N CB -0.884 37.593 38.487 -0.017 0.000 0.943 327 N HN 0.658 nan 8.380 nan 0.000 0.539 328 Q N -1.312 118.483 119.800 -0.009 0.000 2.139 328 Q HA 0.287 4.627 4.340 -0.001 0.000 0.219 328 Q C 1.243 177.245 176.000 0.003 0.000 0.805 328 Q CA 0.299 56.105 55.803 0.006 0.000 1.024 328 Q CB 0.813 29.561 28.738 0.016 0.000 1.163 328 Q HN 0.605 nan 8.270 nan 0.000 0.485 329 G N 0.783 109.586 108.800 0.006 0.000 2.176 329 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.253 329 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.253 329 G C 0.703 175.593 174.900 -0.018 0.000 0.979 329 G CA 0.336 45.450 45.100 0.023 0.000 0.641 329 G HN 0.337 nan 8.290 nan 0.000 0.530 330 L N 0.424 121.599 121.223 -0.081 0.000 2.027 330 L HA 0.088 4.427 4.340 -0.001 0.000 0.206 330 L C 3.136 179.943 176.870 -0.106 0.000 1.074 330 L CA 1.788 56.525 54.840 -0.171 0.000 0.745 330 L CB -0.872 41.037 42.059 -0.249 0.000 0.898 330 L HN 0.333 nan 8.230 nan 0.000 0.433 331 G N -0.064 108.703 108.800 -0.055 0.000 2.446 331 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 331 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 331 G C 1.141 176.159 174.900 0.197 0.000 1.168 331 G CA 1.007 46.119 45.100 0.019 0.000 0.771 331 G HN 0.300 nan 8.290 nan 0.000 0.551 332 D N 0.655 121.212 120.400 0.261 0.000 2.106 332 D HA -0.100 4.540 4.640 -0.001 0.000 0.191 332 D C 2.687 178.999 176.300 0.019 0.000 0.997 332 D CA 0.901 55.015 54.000 0.190 0.000 0.834 332 D CB -0.298 40.693 40.800 0.318 0.000 0.956 332 D HN 0.273 nan 8.370 nan 0.000 0.448 333 R N -0.175 120.331 120.500 0.009 0.000 2.081 333 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 333 R C 2.305 178.569 176.300 -0.060 0.000 1.131 333 R CA 0.506 56.585 56.100 -0.035 0.000 0.960 333 R CB -0.374 29.874 30.300 -0.088 0.000 0.856 333 R HN 0.108 nan 8.270 nan 0.000 0.436 334 L N 0.560 121.730 121.223 -0.088 0.000 2.056 334 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 334 L C 2.051 178.891 176.870 -0.050 0.000 1.078 334 L CA 1.402 56.189 54.840 -0.089 0.000 0.749 334 L CB -0.584 41.418 42.059 -0.095 0.000 0.901 334 L HN 0.144 nan 8.230 nan 0.000 0.433 335 L N -0.891 120.269 121.223 -0.105 0.000 2.056 335 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 335 L C 2.439 179.171 176.870 -0.229 0.000 1.078 335 L CA 1.646 56.359 54.840 -0.212 0.000 0.749 335 L CB -0.802 40.979 42.059 -0.463 0.000 0.901 335 L HN 0.237 nan 8.230 nan 0.000 0.433 336 E N -0.607 119.476 120.200 -0.196 0.000 2.058 336 E HA -0.287 4.063 4.350 -0.001 0.000 0.194 336 E C 2.144 178.696 176.600 -0.080 0.000 0.997 336 E CA 1.667 58.013 56.400 -0.091 0.000 0.801 336 E CB -0.640 29.063 29.700 0.006 0.000 0.746 336 E HN 0.560 nan 8.360 nan 0.000 0.450 337 F N 1.037 120.877 119.950 -0.183 0.000 2.095 337 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 337 F C 2.491 178.150 175.800 -0.234 0.000 1.104 337 F CA 1.904 59.766 58.000 -0.231 0.000 1.232 337 F CB -0.235 38.565 39.000 -0.333 0.000 0.987 337 F HN 0.022 nan 8.300 nan 0.000 0.475 338 M N -0.036 119.502 119.600 -0.103 0.000 2.117 338 M HA -0.136 4.344 4.480 -0.001 0.000 0.262 338 M C 1.780 178.021 176.300 -0.098 0.000 1.065 338 M CA 1.664 56.922 55.300 -0.070 0.000 1.114 338 M CB -0.794 31.836 32.600 0.051 0.000 1.361 338 M HN 0.188 nan 8.290 nan 0.000 0.408 339 L N 0.093 121.212 121.223 -0.173 0.000 2.012 339 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 339 L C 2.560 179.318 176.870 -0.186 0.000 1.073 339 L CA 1.928 56.650 54.840 -0.197 0.000 0.748 339 L CB -1.629 40.279 42.059 -0.251 0.000 0.891 339 L HN 0.457 nan 8.230 nan 0.000 0.431 340 Q N -1.479 118.183 119.800 -0.231 0.000 2.084 340 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 340 Q C 2.256 178.101 176.000 -0.258 0.000 0.978 340 Q CA 1.718 57.371 55.803 -0.249 0.000 0.844 340 Q CB -0.550 28.027 28.738 -0.268 0.000 0.898 340 Q HN 0.520 nan 8.270 nan 0.000 0.426 341 Y N -0.411 119.589 120.300 -0.500 0.000 2.128 341 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 341 Y C 2.221 178.029 175.900 -0.153 0.000 1.154 341 Y CA 1.887 59.755 58.100 -0.386 0.000 1.149 341 Y CB -0.661 37.502 38.460 -0.495 0.000 0.976 341 Y HN 0.258 nan 8.280 nan 0.000 0.505 342 C N 0.534 119.771 119.300 -0.104 0.000 2.413 342 C HA -0.145 4.314 4.460 -0.001 0.000 0.277 342 C C 2.988 177.877 174.990 -0.169 0.000 1.265 342 C CA 1.179 60.120 59.018 -0.129 0.000 1.752 342 C CB -1.918 25.813 27.740 -0.016 0.000 1.998 342 C HN 0.723 nan 8.230 nan 0.000 0.489 343 A N -0.329 122.393 122.820 -0.163 0.000 2.172 343 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 343 A C 1.926 179.414 177.584 -0.160 0.000 1.154 343 A CA 1.270 53.217 52.037 -0.151 0.000 0.701 343 A CB -0.220 18.681 19.000 -0.165 0.000 0.789 343 A HN 0.666 nan 8.150 nan 0.000 0.465 344 Q N -0.639 119.036 119.800 -0.208 0.000 2.247 344 Q HA 0.329 4.668 4.340 -0.001 0.000 0.211 344 Q C -0.016 175.857 176.000 -0.213 0.000 0.861 344 Q CA 0.072 55.761 55.803 -0.189 0.000 0.949 344 Q CB 0.060 28.691 28.738 -0.178 0.000 1.115 344 Q HN 0.668 nan 8.270 nan 0.000 0.507 345 I N 1.410 121.825 120.570 -0.257 0.000 2.496 345 I HA 0.040 4.209 4.170 -0.001 0.000 0.285 345 I C 0.399 176.440 176.117 -0.128 0.000 1.080 345 I CA -0.190 60.975 61.300 -0.224 0.000 1.404 345 I CB 0.897 38.752 38.000 -0.243 0.000 1.403 345 I HN -0.178 nan 8.210 nan 0.000 0.539 346 S N 4.579 120.221 115.700 -0.098 0.000 2.498 346 S HA 0.260 4.729 4.470 -0.001 0.000 0.281 346 S C 1.027 175.595 174.600 -0.054 0.000 1.265 346 S CA 0.702 58.863 58.200 -0.066 0.000 1.071 346 S CB 0.526 63.695 63.200 -0.051 0.000 0.894 346 S HN 1.079 nan 8.310 nan 0.000 0.491 347 G N 2.501 111.274 108.800 -0.046 0.000 2.159 347 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.256 347 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.256 347 G C 0.087 174.968 174.900 -0.033 0.000 0.977 347 G CA -0.021 45.058 45.100 -0.035 0.000 0.652 347 G HN 0.693 nan 8.290 nan 0.000 0.531 348 V N 0.450 120.339 119.914 -0.041 0.000 2.498 348 V HA 0.434 4.553 4.120 -0.001 0.000 0.279 348 V C 1.109 177.187 176.094 -0.026 0.000 1.048 348 V CA 0.513 62.795 62.300 -0.031 0.000 0.967 348 V CB 1.507 33.305 31.823 -0.041 0.000 0.988 348 V HN 0.458 nan 8.190 nan 0.000 0.473 349 E N 2.907 123.101 120.200 -0.010 0.000 2.434 349 E HA 0.229 4.578 4.350 -0.001 0.000 0.207 349 E C 0.346 176.952 176.600 0.011 0.000 0.929 349 E CA 0.063 56.461 56.400 -0.003 0.000 1.001 349 E CB 0.925 30.624 29.700 -0.000 0.000 1.016 349 E HN 0.580 nan 8.360 nan 0.000 0.502 350 K N 0.648 121.061 120.400 0.022 0.000 2.562 350 K HA 0.369 4.689 4.320 -0.001 0.000 0.267 350 K C -1.956 174.682 176.600 0.063 0.000 0.938 350 K CA -0.681 55.634 56.287 0.046 0.000 0.840 350 K CB 2.587 35.111 32.500 0.040 0.000 1.390 350 K HN -0.059 nan 8.250 nan 0.000 0.428 351 V N 3.669 123.648 119.914 0.108 0.000 2.656 351 V HA 0.863 4.983 4.120 -0.001 0.000 0.307 351 V C -1.178 175.038 176.094 0.203 0.000 1.051 351 V CA -0.236 62.144 62.300 0.133 0.000 0.893 351 V CB 1.587 33.459 31.823 0.082 0.000 0.999 351 V HN 0.641 nan 8.190 nan 0.000 0.426 352 V N 2.823 122.830 119.914 0.156 0.000 3.074 352 V HA 1.111 5.231 4.120 -0.001 0.000 0.314 352 V C -0.189 175.977 176.094 0.119 0.000 1.117 352 V CA -0.278 62.097 62.300 0.124 0.000 1.014 352 V CB 1.487 33.338 31.823 0.046 0.000 1.057 352 V HN 2.186 nan 8.190 nan 0.000 0.438 353 A N 1.310 124.156 122.820 0.043 0.000 2.520 353 A HA 0.808 5.128 4.320 -0.001 0.000 0.298 353 A C -1.179 176.326 177.584 -0.132 0.000 1.051 353 A CA -0.533 51.505 52.037 0.001 0.000 0.690 353 A CB 2.072 21.095 19.000 0.039 0.000 1.281 353 A HN 1.538 nan 8.150 nan 0.000 0.402 354 V N 2.315 122.131 119.914 -0.164 0.000 2.294 354 V HA 0.486 4.605 4.120 -0.001 0.000 0.272 354 V C 0.722 176.667 176.094 -0.249 0.000 1.027 354 V CA 0.228 62.321 62.300 -0.346 0.000 0.823 354 V CB 0.439 31.802 31.823 -0.767 0.000 1.030 354 V HN 1.073 nan 8.190 nan 0.000 0.457 355 T N 5.357 119.784 114.554 -0.212 0.000 2.923 355 T HA 0.855 5.205 4.350 -0.001 0.000 0.282 355 T C -0.442 174.213 174.700 -0.076 0.000 1.137 355 T CA -0.217 61.833 62.100 -0.083 0.000 0.958 355 T CB 1.041 69.884 68.868 -0.041 0.000 1.961 355 T HN 0.638 nan 8.240 nan 0.000 0.586 356 L N -1.863 119.367 121.223 0.012 0.000 2.838 356 L HA 0.729 5.069 4.340 -0.001 0.000 0.266 356 L C -1.209 175.707 176.870 0.078 0.000 1.040 356 L CA -1.359 53.489 54.840 0.013 0.000 0.906 356 L CB 1.027 43.094 42.059 0.014 0.000 1.501 356 L HN 0.564 nan 8.230 nan 0.000 0.407 357 C N -0.034 119.314 119.300 0.080 0.000 2.362 357 C HA 0.552 5.011 4.460 -0.001 0.000 0.363 357 C C 1.468 176.547 174.990 0.148 0.000 1.220 357 C CA -0.279 58.834 59.018 0.159 0.000 2.379 357 C CB 1.500 29.389 27.740 0.248 0.000 2.351 357 C HN 0.992 nan 8.230 nan 0.000 0.582 358 R N 0.209 120.815 120.500 0.177 0.000 2.225 358 R HA 0.152 4.492 4.340 -0.001 0.000 0.194 358 R C 0.422 176.796 176.300 0.123 0.000 0.949 358 R CA 0.462 56.641 56.100 0.132 0.000 1.088 358 R CB 0.090 30.463 30.300 0.123 0.000 1.106 358 R HN 0.698 nan 8.270 nan 0.000 0.566 359 N N 0.075 118.889 118.700 0.190 0.000 2.235 359 N HA -0.018 4.722 4.740 -0.001 0.000 0.231 359 N C 0.268 175.810 175.510 0.053 0.000 1.177 359 N CA -0.094 53.058 53.050 0.170 0.000 0.874 359 N CB 0.315 38.969 38.487 0.279 0.000 1.097 359 N HN 0.171 nan 8.380 nan 0.000 0.518 360 Y N 2.787 122.933 120.300 -0.258 0.000 2.151 360 Y HA -0.081 4.469 4.550 -0.001 0.000 0.284 360 Y C -0.953 174.763 175.900 -0.306 0.000 1.166 360 Y CA 1.538 59.247 58.100 -0.652 0.000 1.163 360 Y CB -1.051 37.143 38.460 -0.443 0.000 0.974 360 Y HN 0.062 nan 8.280 nan 0.000 0.511 361 P HA -0.106 nan 4.420 nan 0.000 0.220 361 P C 0.978 178.141 177.300 -0.230 0.000 1.148 361 P CA 1.967 64.883 63.100 -0.305 0.000 0.803 361 P CB -0.022 31.608 31.700 -0.117 0.000 0.782 362 D N -2.202 118.121 120.400 -0.129 0.000 2.310 362 D HA -0.122 4.517 4.640 -0.001 0.000 0.212 362 D C 0.898 177.022 176.300 -0.293 0.000 0.965 362 D CA 1.137 55.055 54.000 -0.136 0.000 0.879 362 D CB -0.405 40.369 40.800 -0.043 0.000 0.921 362 D HN 0.354 nan 8.370 nan 0.000 0.510 363 Y N -0.043 120.094 120.300 -0.273 0.000 2.507 363 Y HA 0.219 4.768 4.550 -0.001 0.000 0.254 363 Y C 0.916 176.671 175.900 -0.240 0.000 1.171 363 Y CA -0.288 57.692 58.100 -0.200 0.000 1.238 363 Y CB 0.538 38.922 38.460 -0.127 0.000 1.148 363 Y HN -0.295 nan 8.280 nan 0.000 0.525 364 S N 2.451 118.009 115.700 -0.237 0.000 2.560 364 S HA 0.036 4.505 4.470 -0.001 0.000 0.284 364 S C -1.439 173.111 174.600 -0.083 0.000 1.327 364 S CA -0.674 57.406 58.200 -0.199 0.000 1.055 364 S CB 0.399 63.472 63.200 -0.212 0.000 0.868 364 S HN 0.237 nan 8.310 nan 0.000 0.506 365 P HA 0.199 nan 4.420 nan 0.000 0.249 365 P C -0.218 177.109 177.300 0.044 0.000 1.583 365 P CA -0.318 62.775 63.100 -0.013 0.000 0.988 365 P CB -0.146 31.562 31.700 0.012 0.000 1.530 366 M N 2.942 122.585 119.600 0.070 0.000 2.290 366 M HA 0.131 4.611 4.480 -0.001 0.000 0.356 366 M C -2.288 174.174 176.300 0.270 0.000 1.448 366 M CA -1.464 53.941 55.300 0.176 0.000 0.993 366 M CB -0.262 32.496 32.600 0.264 0.000 1.934 366 M HN -0.148 nan 8.290 nan 0.000 0.461 367 P HA -0.010 nan 4.420 nan 0.000 0.269 367 P C 0.148 177.622 177.300 0.290 0.000 1.209 367 P CA -0.129 63.127 63.100 0.261 0.000 0.776 367 P CB 0.458 32.250 31.700 0.152 0.000 0.876 368 M N 4.012 123.676 119.600 0.107 0.000 2.108 368 M HA -0.154 4.325 4.480 -0.001 0.000 0.261 368 M C 1.869 178.159 176.300 -0.017 0.000 1.066 368 M CA 2.356 57.533 55.300 -0.206 0.000 1.107 368 M CB -1.520 30.776 32.600 -0.508 0.000 1.356 368 M HN 0.412 nan 8.290 nan 0.000 0.406 369 A N -0.295 122.535 122.820 0.017 0.000 2.024 369 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 369 A C 1.965 179.618 177.584 0.115 0.000 1.164 369 A CA 1.974 54.039 52.037 0.046 0.000 0.643 369 A CB -0.684 18.348 19.000 0.052 0.000 0.806 369 A HN 0.637 nan 8.150 nan 0.000 0.451 370 E N -1.829 118.454 120.200 0.138 0.000 2.166 370 E HA -0.048 4.302 4.350 -0.001 0.000 0.192 370 E C 1.740 178.425 176.600 0.142 0.000 0.967 370 E CA 0.818 57.313 56.400 0.159 0.000 0.840 370 E CB -0.640 29.148 29.700 0.147 0.000 0.795 370 E HN 0.813 nan 8.360 nan 0.000 0.470 371 Y N 2.652 122.981 120.300 0.049 0.000 2.207 371 Y HA -0.190 4.360 4.550 -0.001 0.000 0.287 371 Y C 2.216 178.057 175.900 -0.098 0.000 1.156 371 Y CA 1.731 59.830 58.100 -0.000 0.000 1.182 371 Y CB -0.196 38.349 38.460 0.142 0.000 0.979 371 Y HN 0.055 nan 8.280 nan 0.000 0.521 372 I N -2.766 117.666 120.570 -0.230 0.000 3.001 372 I HA -0.172 3.998 4.170 -0.001 0.000 0.268 372 I C 1.063 176.849 176.117 -0.551 0.000 1.267 372 I CA 1.350 62.392 61.300 -0.431 0.000 1.472 372 I CB -0.477 37.293 38.000 -0.384 0.000 1.089 372 I HN 0.236 nan 8.210 nan 0.000 0.468 373 H N 0.636 119.596 119.070 -0.184 0.000 2.755 373 H HA 0.241 4.796 4.556 -0.001 0.000 0.273 373 H C 0.346 175.579 175.328 -0.158 0.000 1.055 373 H CA -0.234 55.728 56.048 -0.144 0.000 1.191 373 H CB 0.226 29.938 29.762 -0.085 0.000 1.536 373 H HN 0.423 nan 8.280 nan 0.000 0.529 374 Q N 2.236 121.939 119.800 -0.160 0.000 2.311 374 Q HA 0.139 4.478 4.340 -0.001 0.000 0.272 374 Q C -0.617 175.286 176.000 -0.161 0.000 1.012 374 Q CA 0.418 56.125 55.803 -0.160 0.000 0.891 374 Q CB 0.571 29.145 28.738 -0.273 0.000 1.201 374 Q HN 0.150 nan 8.270 nan 0.000 0.391 375 K N 2.604 122.962 120.400 -0.069 0.000 2.352 375 K HA 0.438 4.758 4.320 -0.001 0.000 0.240 375 K C -0.594 176.002 176.600 -0.006 0.000 1.017 375 K CA -1.088 55.171 56.287 -0.046 0.000 0.851 375 K CB 1.051 33.535 32.500 -0.026 0.000 1.261 375 K HN 0.834 nan 8.250 nan 0.000 0.451 376 N N -0.533 118.169 118.700 0.004 0.000 2.604 376 N HA 0.064 4.803 4.740 -0.001 0.000 0.297 376 N C 0.339 175.861 175.510 0.019 0.000 1.266 376 N CA -0.427 52.639 53.050 0.027 0.000 0.961 376 N CB 0.371 38.880 38.487 0.036 0.000 1.166 376 N HN 0.586 nan 8.380 nan 0.000 0.601 377 E N -0.807 119.407 120.200 0.024 0.000 2.393 377 E HA -0.105 4.244 4.350 -0.001 0.000 0.201 377 E C 0.633 177.238 176.600 0.009 0.000 1.025 377 E CA 0.795 57.205 56.400 0.016 0.000 0.856 377 E CB -0.022 29.689 29.700 0.018 0.000 0.771 377 E HN 0.530 nan 8.360 nan 0.000 0.526 378 S N -1.409 114.296 115.700 0.008 0.000 2.470 378 S HA 0.052 4.522 4.470 -0.001 0.000 0.225 378 S C 1.389 175.986 174.600 -0.006 0.000 1.006 378 S CA 0.628 58.829 58.200 0.002 0.000 0.934 378 S CB 0.635 63.837 63.200 0.004 0.000 0.778 378 S HN 0.541 nan 8.310 nan 0.000 0.517 379 G N 0.603 109.400 108.800 -0.006 0.000 2.176 379 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.253 379 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.253 379 G C -0.192 174.696 174.900 -0.018 0.000 0.979 379 G CA -0.113 44.980 45.100 -0.013 0.000 0.641 379 G HN 0.336 nan 8.290 nan 0.000 0.530 380 L N 0.922 122.135 121.223 -0.016 0.000 2.312 380 L HA 0.606 4.946 4.340 -0.001 0.000 0.281 380 L C 1.120 177.972 176.870 -0.030 0.000 1.070 380 L CA -0.830 53.999 54.840 -0.019 0.000 0.805 380 L CB 1.267 43.321 42.059 -0.007 0.000 1.174 380 L HN 0.171 nan 8.230 nan 0.000 0.434 381 L N 3.210 124.405 121.223 -0.047 0.000 2.490 381 L HA 0.035 4.375 4.340 -0.001 0.000 0.274 381 L C 1.492 178.307 176.870 -0.091 0.000 1.201 381 L CA -0.190 54.592 54.840 -0.095 0.000 0.869 381 L CB 0.683 42.674 42.059 -0.114 0.000 1.123 381 L HN 0.645 nan 8.230 nan 0.000 0.484 382 V N -0.851 118.969 119.914 -0.157 0.000 2.515 382 V HA -0.140 3.979 4.120 -0.001 0.000 0.250 382 V C 0.792 176.852 176.094 -0.056 0.000 1.058 382 V CA 1.011 63.254 62.300 -0.095 0.000 1.064 382 V CB -0.481 31.267 31.823 -0.126 0.000 0.675 382 V HN 0.857 nan 8.190 nan 0.000 0.461 383 D N 1.998 122.299 120.400 -0.165 0.000 2.383 383 D HA 0.217 4.857 4.640 -0.001 0.000 0.252 383 D C -1.091 175.242 176.300 0.056 0.000 1.166 383 D CA -1.555 52.447 54.000 0.003 0.000 0.879 383 D CB 1.548 42.332 40.800 -0.026 0.000 1.164 383 D HN 0.192 nan 8.370 nan 0.000 0.462 384 P HA -0.165 nan 4.420 nan 0.000 0.218 384 P C 1.378 178.763 177.300 0.142 0.000 1.149 384 P CA 0.357 63.521 63.100 0.106 0.000 0.817 384 P CB 0.274 32.028 31.700 0.090 0.000 0.785 385 L N -0.517 120.800 121.223 0.156 0.000 2.109 385 L HA -0.007 4.333 4.340 -0.001 0.000 0.207 385 L C 2.486 179.545 176.870 0.314 0.000 1.086 385 L CA 1.456 56.429 54.840 0.221 0.000 0.760 385 L CB -1.549 40.640 42.059 0.217 0.000 0.910 385 L HN -0.163 nan 8.230 nan 0.000 0.437 386 L N -1.015 120.325 121.223 0.195 0.000 2.109 386 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 386 L C 2.685 179.646 176.870 0.151 0.000 1.086 386 L CA 1.036 55.967 54.840 0.152 0.000 0.760 386 L CB -0.602 41.447 42.059 -0.017 0.000 0.910 386 L HN 0.272 nan 8.230 nan 0.000 0.437 387 R N 0.194 120.763 120.500 0.115 0.000 2.091 387 R HA -0.242 4.097 4.340 -0.001 0.000 0.238 387 R C 2.412 178.802 176.300 0.151 0.000 1.136 387 R CA 1.754 57.910 56.100 0.093 0.000 0.959 387 R CB -0.386 29.958 30.300 0.073 0.000 0.856 387 R HN 0.216 nan 8.270 nan 0.000 0.437 388 F N 1.270 121.258 119.950 0.063 0.000 2.091 388 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 388 F C 2.188 178.051 175.800 0.105 0.000 1.103 388 F CA 1.933 59.966 58.000 0.055 0.000 1.228 388 F CB -0.463 38.523 39.000 -0.024 0.000 0.984 388 F HN 0.137 nan 8.300 nan 0.000 0.477 389 H N -0.249 118.875 119.070 0.090 0.000 2.326 389 H HA -0.169 4.386 4.556 -0.001 0.000 0.301 389 H C 2.301 177.610 175.328 -0.030 0.000 1.081 389 H CA 1.708 57.768 56.048 0.021 0.000 1.334 389 H CB -0.781 29.021 29.762 0.067 0.000 1.385 389 H HN 0.465 nan 8.280 nan 0.000 0.504 390 Q N 1.250 121.091 119.800 0.068 0.000 2.077 390 Q HA -0.152 4.187 4.340 -0.001 0.000 0.206 390 Q C 2.396 178.368 176.000 -0.047 0.000 0.989 390 Q CA 2.127 57.919 55.803 -0.017 0.000 0.853 390 Q CB -0.213 28.513 28.738 -0.021 0.000 0.907 390 Q HN 0.622 nan 8.270 nan 0.000 0.418 391 I N -2.729 117.789 120.570 -0.086 0.000 3.001 391 I HA -0.127 4.042 4.170 -0.001 0.000 0.268 391 I C 1.180 177.087 176.117 -0.350 0.000 1.267 391 I CA 1.050 62.231 61.300 -0.199 0.000 1.472 391 I CB -0.314 37.556 38.000 -0.217 0.000 1.089 391 I HN 0.127 nan 8.210 nan 0.000 0.468 392 H N 1.607 120.635 119.070 -0.069 0.000 2.517 392 H HA 0.316 4.871 4.556 -0.001 0.000 0.282 392 H C 1.527 176.966 175.328 0.184 0.000 1.023 392 H CA 0.645 56.701 56.048 0.015 0.000 1.169 392 H CB 0.745 30.457 29.762 -0.083 0.000 1.454 392 H HN 0.623 nan 8.280 nan 0.000 0.556 393 G N 0.672 109.549 108.800 0.127 0.000 2.159 393 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.227 393 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.227 393 G C 0.503 175.360 174.900 -0.072 0.000 0.986 393 G CA 0.029 45.178 45.100 0.082 0.000 0.651 393 G HN 0.629 nan 8.290 nan 0.000 0.523 394 A N 0.083 122.729 122.820 -0.290 0.000 2.425 394 A HA 0.612 4.932 4.320 -0.001 0.000 0.249 394 A C 0.569 177.973 177.584 -0.301 0.000 1.084 394 A CA 0.789 52.433 52.037 -0.655 0.000 0.781 394 A CB 0.503 19.060 19.000 -0.738 0.000 1.019 394 A HN 0.678 nan 8.150 nan 0.000 0.490 395 K N 2.572 122.809 120.400 -0.271 0.000 2.183 395 K HA 0.405 4.725 4.320 -0.001 0.000 0.274 395 K C -0.743 175.771 176.600 -0.144 0.000 1.009 395 K CA -0.698 55.501 56.287 -0.146 0.000 0.888 395 K CB 0.487 32.928 32.500 -0.098 0.000 1.078 395 K HN 0.536 nan 8.250 nan 0.000 0.459 396 I N 4.956 125.471 120.570 -0.092 0.000 2.436 396 I HA 0.001 4.170 4.170 -0.001 0.000 0.289 396 I C 1.276 177.376 176.117 -0.028 0.000 1.083 396 I CA 0.363 61.596 61.300 -0.111 0.000 1.372 396 I CB 0.838 38.722 38.000 -0.193 0.000 1.408 396 I HN 0.812 nan 8.210 nan 0.000 0.516 397 E N 6.059 126.219 120.200 -0.067 0.000 2.057 397 E HA 0.064 4.414 4.350 -0.001 0.000 0.191 397 E C 0.322 176.925 176.600 0.005 0.000 0.959 397 E CA 0.802 57.187 56.400 -0.025 0.000 0.828 397 E CB 0.489 30.157 29.700 -0.053 0.000 0.800 397 E HN 0.714 nan 8.360 nan 0.000 0.460 398 K N -0.935 119.437 120.400 -0.046 0.000 2.735 398 K HA 0.330 4.649 4.320 -0.001 0.000 0.295 398 K C -1.032 175.519 176.600 -0.081 0.000 1.052 398 K CA -0.642 55.627 56.287 -0.030 0.000 0.853 398 K CB 0.376 32.870 32.500 -0.011 0.000 1.535 398 K HN -0.124 nan 8.250 nan 0.000 0.383 399 L N 1.219 122.403 121.223 -0.065 0.000 2.436 399 L HA 0.328 4.668 4.340 -0.001 0.000 0.265 399 L C -0.201 176.629 176.870 -0.067 0.000 1.168 399 L CA -0.753 54.038 54.840 -0.081 0.000 0.815 399 L CB 0.366 42.387 42.059 -0.064 0.000 1.109 399 L HN 0.423 nan 8.230 nan 0.000 0.462 400 L N 4.032 125.207 121.223 -0.081 0.000 2.445 400 L HA 0.345 4.685 4.340 -0.001 0.000 0.252 400 L C -2.275 174.609 176.870 0.022 0.000 1.105 400 L CA -1.772 53.048 54.840 -0.033 0.000 0.943 400 L CB 1.098 43.103 42.059 -0.089 0.000 1.277 400 L HN 0.298 nan 8.230 nan 0.000 0.465 401 P HA 0.117 nan 4.420 nan 0.000 0.268 401 P C 0.955 178.292 177.300 0.061 0.000 1.205 401 P CA 0.569 63.688 63.100 0.030 0.000 0.771 401 P CB 0.981 32.692 31.700 0.019 0.000 0.858 402 G N 1.460 110.298 108.800 0.064 0.000 2.179 402 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.260 402 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.260 402 G C 0.925 175.870 174.900 0.075 0.000 0.977 402 G CA 0.357 45.493 45.100 0.059 0.000 0.641 402 G HN 0.526 nan 8.290 nan 0.000 0.533 403 Y N 1.106 121.392 120.300 -0.022 0.000 2.224 403 Y HA 0.108 4.657 4.550 -0.001 0.000 0.289 403 Y C 1.854 177.734 175.900 -0.034 0.000 1.146 403 Y CA 2.052 60.134 58.100 -0.030 0.000 1.182 403 Y CB 0.213 38.649 38.460 -0.040 0.000 0.983 403 Y HN 0.277 nan 8.280 nan 0.000 0.524 404 R N 0.010 120.566 120.500 0.093 0.000 2.443 404 R HA 0.188 4.528 4.340 -0.001 0.000 0.287 404 R C -2.311 174.003 176.300 0.024 0.000 1.425 404 R CA -1.653 54.458 56.100 0.018 0.000 1.300 404 R CB 0.874 31.204 30.300 0.051 0.000 1.129 404 R HN 0.065 nan 8.270 nan 0.000 0.577 405 P HA -0.182 nan 4.420 nan 0.000 0.218 405 P C 0.414 177.753 177.300 0.066 0.000 1.146 405 P CA 1.278 64.397 63.100 0.032 0.000 0.813 405 P CB 0.310 32.016 31.700 0.010 0.000 0.778 406 K N -1.242 119.194 120.400 0.061 0.000 2.400 406 K HA -0.010 4.310 4.320 -0.001 0.000 0.194 406 K C 0.488 177.177 176.600 0.148 0.000 1.033 406 K CA 0.295 56.648 56.287 0.111 0.000 1.021 406 K CB -0.147 32.401 32.500 0.080 0.000 0.808 406 K HN 0.045 nan 8.250 nan 0.000 0.505 407 D N 1.642 122.085 120.400 0.072 0.000 2.631 407 D HA -0.038 4.601 4.640 -0.001 0.000 0.227 407 D C 1.098 177.389 176.300 -0.015 0.000 1.146 407 D CA -0.524 53.463 54.000 -0.021 0.000 1.009 407 D CB -0.045 40.734 40.800 -0.036 0.000 1.057 407 D HN 0.241 nan 8.370 nan 0.000 0.509 408 W N 2.191 123.520 121.300 0.048 0.000 2.363 408 W HA -0.083 4.576 4.660 -0.001 0.000 0.296 408 W C 0.923 177.485 176.519 0.072 0.000 1.212 408 W CA 0.311 57.687 57.345 0.051 0.000 1.260 408 W CB -0.576 28.910 29.460 0.043 0.000 1.131 408 W HN 0.238 nan 8.180 nan 0.000 0.530 409 E N 0.672 120.443 120.200 -0.714 0.000 2.153 409 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 409 E C 1.251 177.806 176.600 -0.075 0.000 0.988 409 E CA 0.983 57.063 56.400 -0.533 0.000 0.811 409 E CB -0.251 28.993 29.700 -0.761 0.000 0.746 409 E HN 0.263 nan 8.360 nan 0.000 0.466 410 N N 0.657 119.304 118.700 -0.089 0.000 2.251 410 N HA 0.018 4.758 4.740 -0.001 0.000 0.217 410 N C -0.522 174.962 175.510 -0.043 0.000 1.124 410 N CA 0.129 53.146 53.050 -0.054 0.000 0.843 410 N CB 0.721 39.161 38.487 -0.079 0.000 1.024 410 N HN 0.122 nan 8.380 nan 0.000 0.501 411 Q N -0.423 119.409 119.800 0.053 0.000 2.457 411 Q HA -0.250 4.089 4.340 -0.001 0.000 0.283 411 Q C 0.077 176.105 176.000 0.047 0.000 1.234 411 Q CA 0.883 56.733 55.803 0.078 0.000 0.877 411 Q CB -2.314 26.464 28.738 0.067 0.000 1.250 411 Q HN 0.584 nan 8.270 nan 0.000 0.481 412 T N -6.478 108.104 114.554 0.047 0.000 6.885 412 T HA -0.303 4.046 4.350 -0.001 0.000 0.286 412 T C 0.219 174.944 174.700 0.041 0.000 2.119 412 T CA 1.093 63.221 62.100 0.048 0.000 3.358 412 T CB -2.489 66.416 68.868 0.061 0.000 1.764 412 T HN 0.530 nan 8.240 nan 0.000 1.202 413 C N 2.584 121.883 119.300 -0.002 0.000 2.415 413 C HA 0.738 5.197 4.460 -0.001 0.000 0.369 413 C C 1.711 176.682 174.990 -0.031 0.000 1.279 413 C CA -0.267 58.739 59.018 -0.020 0.000 1.886 413 C CB 0.083 27.774 27.740 -0.082 0.000 2.468 413 C HN 0.866 nan 8.230 nan 0.000 0.553 414 G N 2.109 110.887 108.800 -0.036 0.000 2.562 414 G HA2 0.540 4.500 3.960 -0.001 0.000 0.275 414 G HA3 0.540 4.500 3.960 -0.001 0.000 0.275 414 G C -0.895 173.882 174.900 -0.206 0.000 1.196 414 G CA -0.214 44.774 45.100 -0.187 0.000 0.908 414 G HN 0.653 nan 8.290 nan 0.000 0.524 415 V N 1.117 120.892 119.914 -0.233 0.000 2.443 415 V HA 0.269 4.389 4.120 -0.001 0.000 0.293 415 V C -0.351 175.599 176.094 -0.240 0.000 1.021 415 V CA -0.727 61.450 62.300 -0.204 0.000 0.848 415 V CB 1.292 33.015 31.823 -0.167 0.000 0.998 415 V HN 0.660 nan 8.190 nan 0.000 0.424 416 L N 7.716 128.811 121.223 -0.214 0.000 2.319 416 L HA 0.682 5.022 4.340 -0.001 0.000 0.280 416 L C -0.067 176.694 176.870 -0.181 0.000 1.099 416 L CA 0.450 55.173 54.840 -0.196 0.000 0.828 416 L CB 1.314 43.285 42.059 -0.145 0.000 1.150 416 L HN 0.619 nan 8.230 nan 0.000 0.442 417 V N 2.206 122.001 119.914 -0.199 0.000 3.001 417 V HA 1.001 5.121 4.120 -0.001 0.000 0.314 417 V C -0.482 175.506 176.094 -0.177 0.000 1.099 417 V CA -0.036 62.130 62.300 -0.223 0.000 0.989 417 V CB 1.795 33.421 31.823 -0.327 0.000 1.040 417 V HN 0.989 nan 8.190 nan 0.000 0.434 418 S N 1.984 117.552 115.700 -0.221 0.000 2.549 418 S HA 0.815 5.285 4.470 -0.001 0.000 0.280 418 S C -1.556 172.900 174.600 -0.239 0.000 1.109 418 S CA -0.658 57.470 58.200 -0.119 0.000 0.905 418 S CB 1.653 64.821 63.200 -0.053 0.000 1.081 418 S HN 0.827 nan 8.310 nan 0.000 0.477 419 Y N 0.744 121.057 120.300 0.021 0.000 2.350 419 Y HA 0.447 4.997 4.550 -0.001 0.000 0.338 419 Y C -0.114 175.809 175.900 0.038 0.000 0.961 419 Y CA -0.727 57.397 58.100 0.039 0.000 1.100 419 Y CB 1.519 40.008 38.460 0.048 0.000 1.179 419 Y HN 0.730 nan 8.280 nan 0.000 0.454 420 D N 4.683 125.194 120.400 0.185 0.000 2.316 420 D HA 0.147 4.786 4.640 -0.001 0.000 0.245 420 D C 0.489 176.902 176.300 0.190 0.000 1.171 420 D CA -0.081 54.005 54.000 0.145 0.000 0.856 420 D CB 0.867 41.730 40.800 0.105 0.000 1.090 420 D HN 0.698 nan 8.370 nan 0.000 0.476 421 I N 0.503 121.137 120.570 0.107 0.000 3.941 421 I HA 0.130 4.300 4.170 -0.001 0.000 0.335 421 I C 1.284 177.371 176.117 -0.051 0.000 1.402 421 I CA -0.429 60.875 61.300 0.006 0.000 1.112 421 I CB 0.157 38.135 38.000 -0.036 0.000 1.043 421 I HN 0.184 nan 8.210 nan 0.000 0.395 422 Q N 1.647 121.479 119.800 0.053 0.000 2.226 422 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 422 Q C 1.927 177.947 176.000 0.033 0.000 0.975 422 Q CA 1.794 57.618 55.803 0.036 0.000 0.866 422 Q CB -0.332 28.442 28.738 0.061 0.000 0.915 422 Q HN 0.792 nan 8.270 nan 0.000 0.440 423 H N -0.440 118.628 119.070 -0.003 0.000 2.555 423 H HA 0.153 4.709 4.556 -0.001 0.000 0.269 423 H C 0.330 175.650 175.328 -0.013 0.000 0.988 423 H CA 0.069 56.113 56.048 -0.006 0.000 1.178 423 H CB 0.121 29.882 29.762 -0.002 0.000 1.373 423 H HN 0.052 nan 8.280 nan 0.000 0.588 424 R N 0.000 120.246 120.500 -0.423 0.000 2.786 424 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 424 R CA 0.000 55.905 56.100 -0.324 0.000 0.921 424 R CB 0.000 30.081 30.300 -0.365 0.000 0.687 424 R HN 0.000 nan 8.270 nan 0.000 0.535