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 2qej_1_A DATA FIRST_RESID 240 DATA SEQUENCE EScHPRLSLH RPALEDLLLG SEANLTcTLT GLRDASGVTF TWTPSSGKSA DATA SEQUENCE VQGPPERDLC GcYSVSSVLP GCAEPWNHGK TFTcTAAYPE SKTPLTATLS DATA SEQUENCE KSGNTFRPEV HLLPPPSEEL ALNELVTLTc LARGFSPKDV LVRWLQGSQE DATA SEQUENCE LPREKYLTWA SRQEPSQGTT TFAVTSILRV AAEDWKKGDT FScMVGHEAL DATA SEQUENCE PLAFTQKTID R 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 240 E HA 0.000 nan 4.350 nan 0.000 0.291 240 E C 0.000 176.798 176.600 0.330 0.000 1.382 240 E CA 0.000 56.626 56.400 0.377 0.000 0.976 240 E CB 0.000 29.782 29.700 0.137 0.000 0.812 241 S N -1.839 113.979 115.700 0.196 0.000 4.129 241 S HA -0.215 4.252 4.470 -0.005 0.000 0.254 241 S C -0.427 174.230 174.600 0.095 0.000 1.852 241 S CA 1.037 59.297 58.200 0.100 0.000 4.219 241 S CB -1.505 61.721 63.200 0.044 0.000 0.225 241 S HN 0.650 nan 8.310 nan 0.000 0.455 242 c N 2.842 121.465 118.600 0.039 0.000 3.163 242 c HA 0.529 5.096 4.570 -0.005 0.000 0.228 242 c C -0.363 173.731 174.090 0.008 0.000 1.593 242 c CA -0.576 55.779 56.329 0.043 0.000 1.489 242 c CB -1.531 41.001 42.510 0.038 0.000 2.294 242 c HN 0.627 nan 8.230 nan 0.000 0.508 243 H N 3.021 122.126 119.070 0.058 0.000 3.017 243 H HA 0.192 4.746 4.556 -0.003 0.000 0.276 243 H C -1.740 173.639 175.328 0.085 0.000 1.062 243 H CA -0.142 55.946 56.048 0.066 0.000 1.486 243 H CB 0.440 30.233 29.762 0.051 0.000 1.507 243 H HN 0.416 nan 8.280 nan 0.000 0.508 244 P HA -0.035 nan 4.420 nan 0.000 0.266 244 P C -0.213 177.167 177.300 0.135 0.000 1.193 244 P CA 0.157 63.363 63.100 0.177 0.000 0.770 244 P CB 0.981 32.852 31.700 0.285 0.000 0.836 245 R N 2.763 123.319 120.500 0.093 0.000 2.512 245 R HA 0.353 4.690 4.340 -0.005 0.000 0.291 245 R C -1.569 174.750 176.300 0.032 0.000 1.097 245 R CA -0.918 55.218 56.100 0.061 0.000 0.940 245 R CB 1.086 31.427 30.300 0.068 0.000 1.198 245 R HN 0.416 nan 8.270 nan 0.000 0.429 246 L N 2.466 123.686 121.223 -0.004 0.000 2.307 246 L HA 0.577 4.914 4.340 -0.005 0.000 0.282 246 L C -0.980 175.856 176.870 -0.056 0.000 1.051 246 L CA 0.291 55.112 54.840 -0.030 0.000 0.804 246 L CB 1.831 43.851 42.059 -0.065 0.000 1.197 246 L HN 0.563 nan 8.230 nan 0.000 0.431 247 S N 4.367 120.011 115.700 -0.093 0.000 2.575 247 S HA 0.669 5.136 4.470 -0.005 0.000 0.278 247 S C -1.502 172.872 174.600 -0.378 0.000 1.139 247 S CA -0.574 57.499 58.200 -0.211 0.000 0.954 247 S CB 1.092 64.179 63.200 -0.189 0.000 1.054 247 S HN 0.690 nan 8.310 nan 0.000 0.483 248 L N 5.952 126.952 121.223 -0.373 0.000 2.295 248 L HA 0.612 4.949 4.340 -0.005 0.000 0.285 248 L C -0.822 175.795 176.870 -0.423 0.000 1.035 248 L CA -0.068 54.578 54.840 -0.323 0.000 0.806 248 L CB 0.981 42.946 42.059 -0.157 0.000 1.214 248 L HN 0.708 nan 8.230 nan 0.000 0.426 249 H N 3.833 122.887 119.070 -0.026 0.000 2.472 249 H HA 0.442 4.994 4.556 -0.006 0.000 0.338 249 H C -0.363 174.880 175.328 -0.141 0.000 1.133 249 H CA -0.675 55.337 56.048 -0.060 0.000 1.216 249 H CB 1.267 30.988 29.762 -0.069 0.000 1.497 249 H HN 0.635 nan 8.280 nan 0.000 0.500 250 R N 1.911 122.373 120.500 -0.063 0.000 2.615 250 R HA 0.355 4.691 4.340 -0.005 0.000 0.270 250 R C -2.676 173.352 176.300 -0.454 0.000 1.081 250 R CA -1.533 54.339 56.100 -0.381 0.000 1.154 250 R CB -0.407 29.727 30.300 -0.276 0.000 1.063 250 R HN 0.218 nan 8.270 nan 0.000 0.519 251 P HA 0.035 nan 4.420 nan 0.000 0.271 251 P C -0.851 176.213 177.300 -0.393 0.000 1.218 251 P CA -0.097 62.663 63.100 -0.567 0.000 0.780 251 P CB 0.775 32.026 31.700 -0.749 0.000 0.901 252 A N 2.985 125.652 122.820 -0.255 0.000 2.515 252 A HA -0.002 4.315 4.320 -0.005 0.000 0.263 252 A C 1.400 178.890 177.584 -0.156 0.000 1.096 252 A CA -0.179 51.754 52.037 -0.173 0.000 0.769 252 A CB -0.866 18.058 19.000 -0.126 0.000 1.040 252 A HN 0.734 nan 8.150 nan 0.000 0.505 253 L N 3.072 124.216 121.223 -0.132 0.000 2.064 253 L HA -0.266 4.070 4.340 -0.005 0.000 0.216 253 L C 2.061 178.880 176.870 -0.084 0.000 1.077 253 L CA 2.916 57.693 54.840 -0.106 0.000 0.766 253 L CB -0.656 41.354 42.059 -0.082 0.000 0.890 253 L HN 0.921 nan 8.230 nan 0.000 0.435 254 E N -0.746 119.418 120.200 -0.061 0.000 2.033 254 E HA -0.283 4.064 4.350 -0.005 0.000 0.199 254 E C 1.861 178.448 176.600 -0.022 0.000 1.011 254 E CA 1.820 58.207 56.400 -0.022 0.000 0.815 254 E CB -0.187 29.506 29.700 -0.012 0.000 0.755 254 E HN 0.623 nan 8.360 nan 0.000 0.451 255 D N 0.604 120.973 120.400 -0.051 0.000 2.116 255 D HA -0.207 4.430 4.640 -0.005 0.000 0.193 255 D C 2.229 178.503 176.300 -0.043 0.000 0.998 255 D CA 1.027 54.997 54.000 -0.051 0.000 0.836 255 D CB -0.430 40.320 40.800 -0.084 0.000 0.951 255 D HN 0.280 nan 8.370 nan 0.000 0.449 256 L N 0.331 121.512 121.223 -0.070 0.000 2.013 256 L HA -0.202 4.135 4.340 -0.005 0.000 0.212 256 L C 2.636 179.498 176.870 -0.014 0.000 1.073 256 L CA 0.998 55.810 54.840 -0.046 0.000 0.753 256 L CB -0.338 41.684 42.059 -0.062 0.000 0.890 256 L HN 0.084 nan 8.230 nan 0.000 0.432 257 L N -1.204 120.006 121.223 -0.021 0.000 2.127 257 L HA -0.115 4.221 4.340 -0.005 0.000 0.203 257 L C 2.098 179.036 176.870 0.114 0.000 1.080 257 L CA 0.942 55.790 54.840 0.012 0.000 0.768 257 L CB -0.081 41.920 42.059 -0.095 0.000 0.924 257 L HN 0.292 nan 8.230 nan 0.000 0.444 258 L N -1.516 119.766 121.223 0.099 0.000 2.672 258 L HA 0.279 4.616 4.340 -0.005 0.000 0.236 258 L C 1.257 178.154 176.870 0.046 0.000 1.092 258 L CA -0.228 54.671 54.840 0.098 0.000 0.887 258 L CB 0.097 42.222 42.059 0.111 0.000 1.168 258 L HN 0.109 nan 8.230 nan 0.000 0.502 259 G N -0.295 108.518 108.800 0.023 0.000 2.537 259 G HA2 0.332 4.289 3.960 -0.005 0.000 0.297 259 G HA3 0.332 4.289 3.960 -0.005 0.000 0.297 259 G C 0.729 175.631 174.900 0.004 0.000 1.310 259 G CA 0.449 45.551 45.100 0.004 0.000 1.027 259 G HN 0.123 nan 8.290 nan 0.000 0.505 260 S N -1.594 114.103 115.700 -0.005 0.000 2.691 260 S HA 0.149 4.616 4.470 -0.005 0.000 0.241 260 S C 0.489 175.083 174.600 -0.012 0.000 1.077 260 S CA 0.143 58.342 58.200 -0.002 0.000 0.900 260 S CB -0.032 63.167 63.200 -0.003 0.000 0.805 260 S HN 0.668 nan 8.310 nan 0.000 0.529 261 E N 1.901 122.086 120.200 -0.026 0.000 2.092 261 E HA 0.703 5.050 4.350 -0.005 0.000 0.271 261 E C -1.057 175.504 176.600 -0.065 0.000 0.919 261 E CA -0.881 55.495 56.400 -0.041 0.000 0.760 261 E CB 1.529 31.203 29.700 -0.044 0.000 1.106 261 E HN 0.406 nan 8.360 nan 0.000 0.408 262 A N 4.089 126.861 122.820 -0.079 0.000 2.317 262 A HA 0.518 4.835 4.320 -0.005 0.000 0.327 262 A C -0.447 177.035 177.584 -0.170 0.000 1.178 262 A CA -0.849 51.111 52.037 -0.128 0.000 0.817 262 A CB 0.646 19.564 19.000 -0.138 0.000 1.189 262 A HN 0.813 nan 8.150 nan 0.000 0.489 263 N N 0.500 119.073 118.700 -0.211 0.000 2.619 263 N HA 0.772 5.509 4.740 -0.005 0.000 0.294 263 N C -1.338 173.976 175.510 -0.326 0.000 1.279 263 N CA -0.698 52.197 53.050 -0.259 0.000 0.867 263 N CB 0.728 39.085 38.487 -0.216 0.000 1.329 263 N HN 0.341 nan 8.380 nan 0.000 0.557 264 L N -0.558 120.449 121.223 -0.359 0.000 2.386 264 L HA 0.553 4.890 4.340 -0.005 0.000 0.271 264 L C -0.719 176.102 176.870 -0.081 0.000 0.993 264 L CA -0.424 54.247 54.840 -0.283 0.000 0.819 264 L CB 2.356 44.186 42.059 -0.381 0.000 1.294 264 L HN 0.672 nan 8.230 nan 0.000 0.414 265 T N 0.604 115.195 114.554 0.060 0.000 2.779 265 T HA 0.372 4.719 4.350 -0.005 0.000 0.280 265 T C -0.994 173.834 174.700 0.212 0.000 0.987 265 T CA -0.407 61.780 62.100 0.145 0.000 0.966 265 T CB 1.275 70.191 68.868 0.081 0.000 0.933 265 T HN 0.598 nan 8.240 nan 0.000 0.442 266 c N 5.038 123.710 118.600 0.119 0.000 2.316 266 c HA 0.831 5.398 4.570 -0.005 0.000 0.324 266 c C 0.489 174.480 174.090 -0.166 0.000 1.226 266 c CA -0.195 56.046 56.329 -0.146 0.000 1.450 266 c CB -0.985 41.192 42.510 -0.554 0.000 2.123 266 c HN 1.114 nan 8.230 nan 0.000 0.454 267 T N 3.829 118.383 114.554 -0.001 0.000 2.858 267 T HA 0.846 5.193 4.350 -0.005 0.000 0.285 267 T C -0.805 173.973 174.700 0.131 0.000 1.052 267 T CA -0.614 61.549 62.100 0.105 0.000 1.009 267 T CB 1.314 70.273 68.868 0.152 0.000 1.241 267 T HN 0.464 nan 8.240 nan 0.000 0.542 268 L N -0.740 120.585 121.223 0.170 0.000 2.211 268 L HA 0.793 5.130 4.340 -0.005 0.000 0.259 268 L C 1.082 178.023 176.870 0.119 0.000 1.031 268 L CA -0.460 54.454 54.840 0.123 0.000 0.877 268 L CB 1.716 43.841 42.059 0.110 0.000 1.457 268 L HN 1.054 nan 8.230 nan 0.000 0.466 269 T N -2.021 112.599 114.554 0.111 0.000 3.536 269 T HA 0.124 4.471 4.350 -0.005 0.000 0.242 269 T C 1.145 175.919 174.700 0.122 0.000 0.980 269 T CA 0.413 62.579 62.100 0.110 0.000 1.132 269 T CB -0.368 68.558 68.868 0.096 0.000 1.185 269 T HN 0.643 nan 8.240 nan 0.000 0.374 270 G N 2.818 111.696 108.800 0.130 0.000 2.404 270 G HA2 0.039 3.996 3.960 -0.005 0.000 0.215 270 G HA3 0.039 3.996 3.960 -0.005 0.000 0.215 270 G C 0.858 175.844 174.900 0.143 0.000 1.174 270 G CA 0.172 45.348 45.100 0.127 0.000 0.780 270 G HN 0.435 nan 8.290 nan 0.000 0.537 271 L N 0.743 122.079 121.223 0.189 0.000 2.654 271 L HA 0.080 4.417 4.340 -0.005 0.000 0.309 271 L C -0.197 176.781 176.870 0.180 0.000 1.267 271 L CA 1.026 55.996 54.840 0.218 0.000 0.866 271 L CB 0.125 42.380 42.059 0.327 0.000 1.108 271 L HN 0.323 nan 8.230 nan 0.000 0.516 272 R N 2.432 122.990 120.500 0.097 0.000 2.831 272 R HA 0.673 5.010 4.340 -0.005 0.000 0.266 272 R C -0.628 175.552 176.300 -0.200 0.000 1.051 272 R CA -0.205 55.900 56.100 0.007 0.000 0.943 272 R CB 0.464 30.836 30.300 0.119 0.000 1.228 272 R HN 0.836 nan 8.270 nan 0.000 0.467 273 D N 0.181 120.281 120.400 -0.500 0.000 3.665 273 D HA -0.135 4.502 4.640 -0.005 0.000 0.213 273 D C -0.886 175.275 176.300 -0.231 0.000 1.444 273 D CA 1.106 54.894 54.000 -0.354 0.000 1.120 273 D CB -1.080 39.598 40.800 -0.203 0.000 0.670 273 D HN 0.913 nan 8.370 nan 0.000 0.817 274 A N -0.251 122.481 122.820 -0.146 0.000 1.655 274 A HA 0.112 4.429 4.320 -0.005 0.000 0.342 274 A C 1.204 178.737 177.584 -0.085 0.000 0.810 274 A CA 1.825 53.805 52.037 -0.095 0.000 1.558 274 A CB -0.685 18.274 19.000 -0.068 0.000 0.633 274 A HN 1.324 nan 8.150 nan 0.000 0.178 275 S N 1.741 117.401 115.700 -0.067 0.000 2.556 275 S HA 0.347 4.814 4.470 -0.005 0.000 0.216 275 S C 1.339 175.924 174.600 -0.024 0.000 0.970 275 S CA 0.740 58.918 58.200 -0.037 0.000 0.912 275 S CB 0.463 63.649 63.200 -0.024 0.000 0.790 275 S HN 1.729 nan 8.310 nan 0.000 0.504 276 G N 1.428 110.206 108.800 -0.037 0.000 2.944 276 G HA2 0.262 4.219 3.960 -0.005 0.000 0.220 276 G HA3 0.262 4.219 3.960 -0.005 0.000 0.220 276 G C 0.418 175.287 174.900 -0.053 0.000 1.100 276 G CA 0.279 45.362 45.100 -0.028 0.000 0.780 276 G HN 0.707 nan 8.290 nan 0.000 0.539 277 V N 1.967 121.829 119.914 -0.086 0.000 2.416 277 V HA 0.354 4.471 4.120 -0.005 0.000 0.260 277 V C 0.071 175.992 176.094 -0.288 0.000 1.018 277 V CA -0.461 61.756 62.300 -0.138 0.000 1.120 277 V CB -1.105 30.652 31.823 -0.111 0.000 1.081 277 V HN 0.030 nan 8.190 nan 0.000 0.474 278 T N 5.819 120.241 114.554 -0.220 0.000 2.912 278 T HA 0.768 5.115 4.350 -0.005 0.000 0.280 278 T C -0.234 174.296 174.700 -0.283 0.000 0.989 278 T CA -0.115 61.835 62.100 -0.250 0.000 0.995 278 T CB 1.164 70.065 68.868 0.055 0.000 1.077 278 T HN 0.539 nan 8.240 nan 0.000 0.531 279 F N 0.221 120.175 119.950 0.007 0.000 2.518 279 F HA 0.703 5.229 4.527 -0.002 0.000 0.338 279 F C 0.799 176.587 175.800 -0.020 0.000 1.065 279 F CA -1.464 56.494 58.000 -0.070 0.000 1.012 279 F CB 0.441 39.335 39.000 -0.176 0.000 1.297 279 F HN 0.550 nan 8.300 nan 0.000 0.489 280 T N -2.522 112.106 114.554 0.125 0.000 2.848 280 T HA 0.563 4.910 4.350 -0.005 0.000 0.285 280 T C -1.392 173.314 174.700 0.011 0.000 0.995 280 T CA -0.690 61.486 62.100 0.127 0.000 0.970 280 T CB 0.670 69.595 68.868 0.094 0.000 0.976 280 T HN 0.472 nan 8.240 nan 0.000 0.441 281 W N 1.606 122.958 121.300 0.088 0.000 2.415 281 W HA 0.485 5.140 4.660 -0.008 0.000 0.355 281 W C 1.757 178.326 176.519 0.082 0.000 1.161 281 W CA -0.377 57.022 57.345 0.090 0.000 1.315 281 W CB 1.242 30.759 29.460 0.096 0.000 1.261 281 W HN 0.907 nan 8.180 nan 0.000 0.636 282 T N -1.544 113.212 114.554 0.337 0.000 2.739 282 T HA 0.040 4.387 4.350 -0.005 0.000 0.249 282 T C -1.489 173.300 174.700 0.148 0.000 1.050 282 T CA 0.597 62.805 62.100 0.180 0.000 1.165 282 T CB -1.646 67.284 68.868 0.103 0.000 0.872 282 T HN 0.066 nan 8.240 nan 0.000 0.411 283 P HA 0.313 nan 4.420 nan 0.000 0.259 283 P C -0.424 176.940 177.300 0.106 0.000 1.635 283 P CA 0.072 63.213 63.100 0.068 0.000 1.199 283 P CB 0.030 31.726 31.700 -0.006 0.000 1.850 284 S N 1.828 117.584 115.700 0.093 0.000 3.811 284 S HA 0.084 4.551 4.470 -0.005 0.000 0.205 284 S C 0.422 175.048 174.600 0.044 0.000 1.445 284 S CA -0.304 57.945 58.200 0.083 0.000 1.097 284 S CB -0.994 62.260 63.200 0.090 0.000 1.350 284 S HN 0.129 nan 8.310 nan 0.000 0.471 285 S N 2.394 118.113 115.700 0.032 0.000 4.120 285 S HA 0.373 4.840 4.470 -0.005 0.000 0.215 285 S C 1.586 176.191 174.600 0.008 0.000 1.347 285 S CA 0.055 58.264 58.200 0.015 0.000 0.889 285 S CB -0.488 62.718 63.200 0.011 0.000 1.585 285 S HN 0.953 nan 8.310 nan 0.000 0.447 286 G N 2.959 111.766 108.800 0.012 0.000 5.186 286 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.291 286 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.291 286 G C 0.136 175.035 174.900 -0.002 0.000 1.394 286 G CA 0.164 45.268 45.100 0.006 0.000 1.121 286 G HN 0.561 nan 8.290 nan 0.000 0.802 287 K N 2.001 122.391 120.400 -0.016 0.000 2.401 287 K HA 0.209 4.526 4.320 -0.005 0.000 0.267 287 K C 0.456 177.023 176.600 -0.054 0.000 1.140 287 K CA 0.701 56.964 56.287 -0.040 0.000 1.199 287 K CB 0.324 32.789 32.500 -0.058 0.000 0.822 287 K HN 0.380 nan 8.250 nan 0.000 0.488 288 S N 2.014 117.689 115.700 -0.043 0.000 2.646 288 S HA 0.508 4.975 4.470 -0.005 0.000 0.276 288 S C 0.167 174.717 174.600 -0.084 0.000 1.222 288 S CA -0.547 57.635 58.200 -0.031 0.000 1.014 288 S CB 1.103 64.313 63.200 0.017 0.000 0.991 288 S HN 0.616 nan 8.310 nan 0.000 0.533 289 A N 2.151 124.924 122.820 -0.078 0.000 2.339 289 A HA 0.473 4.790 4.320 -0.005 0.000 0.272 289 A C -0.552 177.025 177.584 -0.012 0.000 1.182 289 A CA -0.177 51.793 52.037 -0.111 0.000 0.819 289 A CB -0.108 18.970 19.000 0.130 0.000 1.115 289 A HN 0.985 nan 8.150 nan 0.000 0.512 290 V N 1.083 121.005 119.914 0.014 0.000 2.637 290 V HA 0.158 4.275 4.120 -0.005 0.000 0.274 290 V C -0.031 176.116 176.094 0.087 0.000 1.004 290 V CA -0.469 61.854 62.300 0.039 0.000 0.894 290 V CB 0.751 32.569 31.823 -0.009 0.000 1.046 290 V HN 0.976 nan 8.190 nan 0.000 0.467 291 Q N 1.240 121.133 119.800 0.155 0.000 2.651 291 Q HA 0.494 4.831 4.340 -0.005 0.000 0.224 291 Q C 0.640 176.720 176.000 0.134 0.000 1.094 291 Q CA 0.757 56.687 55.803 0.210 0.000 1.018 291 Q CB 1.109 29.998 28.738 0.251 0.000 1.292 291 Q HN 0.863 nan 8.270 nan 0.000 0.588 292 G N -0.006 108.881 108.800 0.144 0.000 3.015 292 G HA2 0.504 4.461 3.960 -0.005 0.000 0.281 292 G HA3 0.504 4.461 3.960 -0.005 0.000 0.281 292 G C -2.692 172.265 174.900 0.096 0.000 1.386 292 G CA -1.220 43.940 45.100 0.098 0.000 0.959 292 G HN 0.371 nan 8.290 nan 0.000 0.522 293 P HA 0.214 nan 4.420 nan 0.000 0.259 293 P C -1.790 175.569 177.300 0.099 0.000 1.211 293 P CA -0.769 62.376 63.100 0.075 0.000 0.810 293 P CB 0.881 32.615 31.700 0.056 0.000 0.815 294 P HA -0.300 nan 4.420 nan 0.000 0.232 294 P C -0.081 177.328 177.300 0.182 0.000 1.135 294 P CA 1.600 64.801 63.100 0.168 0.000 0.969 294 P CB -0.182 31.635 31.700 0.195 0.000 0.777 295 E N -2.466 117.818 120.200 0.139 0.000 7.804 295 E HA -0.248 4.099 4.350 -0.005 0.000 0.466 295 E C -0.170 176.446 176.600 0.027 0.000 0.570 295 E CA 0.344 56.787 56.400 0.071 0.000 0.997 295 E CB -0.128 29.606 29.700 0.057 0.000 0.977 295 E HN 0.160 nan 8.360 nan 0.000 0.297 296 R N 3.271 123.709 120.500 -0.102 0.000 2.502 296 R HA 0.292 4.629 4.340 -0.005 0.000 0.300 296 R C -1.045 175.144 176.300 -0.186 0.000 0.984 296 R CA -0.611 55.314 56.100 -0.291 0.000 0.882 296 R CB 0.957 30.838 30.300 -0.699 0.000 1.180 296 R HN 0.437 nan 8.270 nan 0.000 0.444 297 D N 2.252 122.573 120.400 -0.133 0.000 2.364 297 D HA -0.007 4.630 4.640 -0.005 0.000 0.236 297 D C 0.375 176.620 176.300 -0.092 0.000 1.221 297 D CA -0.070 53.886 54.000 -0.073 0.000 0.891 297 D CB 0.532 41.315 40.800 -0.029 0.000 1.190 297 D HN 0.260 nan 8.370 nan 0.000 0.449 298 L N 0.954 122.145 121.223 -0.054 0.000 2.461 298 L HA 0.054 4.391 4.340 -0.005 0.000 0.259 298 L C 0.467 177.311 176.870 -0.045 0.000 1.248 298 L CA -0.233 54.578 54.840 -0.049 0.000 0.823 298 L CB 0.173 42.216 42.059 -0.026 0.000 1.111 298 L HN 0.805 nan 8.230 nan 0.000 0.516 299 C N 1.425 120.704 119.300 -0.035 0.000 4.252 299 C HA -0.004 4.453 4.460 -0.005 0.000 0.285 299 C C 1.253 176.225 174.990 -0.029 0.000 1.466 299 C CA 1.035 60.042 59.018 -0.019 0.000 1.946 299 C CB -2.842 24.897 27.740 -0.001 0.000 1.366 299 C HN 1.829 nan 8.230 nan 0.000 0.783 300 G N -2.164 106.588 108.800 -0.079 0.000 2.488 300 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.237 300 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.237 300 G C 0.065 174.891 174.900 -0.123 0.000 1.209 300 G CA 0.094 45.117 45.100 -0.128 0.000 0.929 300 G HN 2.121 nan 8.290 nan 0.000 0.578 301 c N -0.988 117.606 118.600 -0.010 0.000 1.949 301 c HA -0.073 4.494 4.570 -0.005 0.000 0.239 301 c C 0.840 174.952 174.090 0.037 0.000 0.871 301 c CA 0.461 56.837 56.329 0.079 0.000 3.077 301 c CB -2.718 39.825 42.510 0.055 0.000 1.766 301 c HN 0.924 nan 8.230 nan 0.000 0.292 302 Y N 1.530 121.853 120.300 0.038 0.000 2.240 302 Y HA 0.528 5.080 4.550 0.003 0.000 0.341 302 Y C 1.153 177.088 175.900 0.059 0.000 1.326 302 Y CA 0.510 58.636 58.100 0.044 0.000 1.569 302 Y CB 0.725 39.208 38.460 0.039 0.000 1.426 302 Y HN 0.817 nan 8.280 nan 0.000 0.587 303 S N -0.816 115.024 115.700 0.232 0.000 2.545 303 S HA 0.484 4.951 4.470 -0.005 0.000 0.259 303 S C -1.529 173.176 174.600 0.176 0.000 1.092 303 S CA -1.024 57.279 58.200 0.173 0.000 1.054 303 S CB -0.152 63.122 63.200 0.123 0.000 1.146 303 S HN 0.356 nan 8.310 nan 0.000 0.447 304 V N 2.350 122.385 119.914 0.202 0.000 2.716 304 V HA 0.817 4.934 4.120 -0.005 0.000 0.304 304 V C 0.340 176.637 176.094 0.338 0.000 1.053 304 V CA -0.459 61.994 62.300 0.254 0.000 0.984 304 V CB 1.720 33.690 31.823 0.246 0.000 1.021 304 V HN 0.974 nan 8.190 nan 0.000 0.467 305 S N 1.263 117.136 115.700 0.288 0.000 2.599 305 S HA 0.682 5.149 4.470 -0.005 0.000 0.287 305 S C -0.553 174.078 174.600 0.051 0.000 1.105 305 S CA -0.641 57.642 58.200 0.137 0.000 0.899 305 S CB 1.886 65.137 63.200 0.085 0.000 1.100 305 S HN 0.723 nan 8.310 nan 0.000 0.482 306 S N 1.758 117.355 115.700 -0.172 0.000 2.775 306 S HA 0.454 4.921 4.470 -0.005 0.000 0.277 306 S C -0.825 173.823 174.600 0.079 0.000 1.156 306 S CA -0.648 57.502 58.200 -0.084 0.000 1.081 306 S CB 0.296 63.234 63.200 -0.437 0.000 1.054 306 S HN 0.713 nan 8.310 nan 0.000 0.482 307 V N 4.350 124.246 119.914 -0.031 0.000 2.406 307 V HA 0.596 4.713 4.120 -0.005 0.000 0.272 307 V C -0.005 175.872 176.094 -0.361 0.000 1.043 307 V CA -0.672 61.539 62.300 -0.149 0.000 0.915 307 V CB 0.990 32.745 31.823 -0.115 0.000 0.988 307 V HN 0.797 nan 8.190 nan 0.000 0.466 308 L N 7.644 128.462 121.223 -0.675 0.000 2.268 308 L HA 0.488 4.825 4.340 -0.005 0.000 0.289 308 L C -2.117 174.481 176.870 -0.455 0.000 1.064 308 L CA -1.845 52.501 54.840 -0.824 0.000 0.824 308 L CB 1.736 42.952 42.059 -1.405 0.000 1.202 308 L HN 0.540 nan 8.230 nan 0.000 0.433 309 P HA -0.019 nan 4.420 nan 0.000 0.267 309 P C 0.677 177.891 177.300 -0.143 0.000 1.201 309 P CA 0.288 63.277 63.100 -0.185 0.000 0.775 309 P CB 0.515 32.133 31.700 -0.136 0.000 0.854 310 G N 1.786 110.525 108.800 -0.103 0.000 2.454 310 G HA2 -0.347 3.609 3.960 -0.005 0.000 0.323 310 G HA3 -0.347 3.609 3.960 -0.005 0.000 0.323 310 G C 0.584 175.469 174.900 -0.026 0.000 0.933 310 G CA 0.385 45.450 45.100 -0.058 0.000 0.803 310 G HN 0.643 nan 8.290 nan 0.000 0.511 311 C N 0.624 119.889 119.300 -0.058 0.000 2.376 311 C HA 0.456 4.913 4.460 -0.005 0.000 0.407 311 C C 2.501 177.567 174.990 0.127 0.000 1.303 311 C CA 0.017 59.072 59.018 0.061 0.000 1.572 311 C CB -1.729 25.996 27.740 -0.026 0.000 1.706 311 C HN 0.722 nan 8.230 nan 0.000 0.593 312 A N 0.465 123.336 122.820 0.086 0.000 1.935 312 A HA -0.098 4.219 4.320 -0.005 0.000 0.214 312 A C 2.258 179.972 177.584 0.217 0.000 1.178 312 A CA 1.069 53.178 52.037 0.120 0.000 0.640 312 A CB -0.327 18.700 19.000 0.044 0.000 0.825 312 A HN 0.647 nan 8.150 nan 0.000 0.447 313 E N -0.029 120.285 120.200 0.190 0.000 2.031 313 E HA -0.141 4.206 4.350 -0.005 0.000 0.193 313 E C -0.741 176.047 176.600 0.313 0.000 0.994 313 E CA 1.381 57.920 56.400 0.233 0.000 0.800 313 E CB -0.604 29.202 29.700 0.177 0.000 0.752 313 E HN 0.380 nan 8.360 nan 0.000 0.447 314 P HA -0.206 nan 4.420 nan 0.000 0.216 314 P C 0.922 178.429 177.300 0.344 0.000 1.150 314 P CA 1.203 64.466 63.100 0.270 0.000 0.843 314 P CB -0.382 31.469 31.700 0.252 0.000 0.787 315 W N 1.027 122.502 121.300 0.292 0.000 2.329 315 W HA -0.203 4.454 4.660 -0.004 0.000 0.324 315 W C 1.414 178.007 176.519 0.123 0.000 1.222 315 W CA 1.591 59.085 57.345 0.248 0.000 1.270 315 W CB -1.014 28.526 29.460 0.134 0.000 1.167 315 W HN -0.051 nan 8.180 nan 0.000 0.467 316 N N -0.360 118.447 118.700 0.178 0.000 2.443 316 N HA -0.159 4.577 4.740 -0.005 0.000 0.184 316 N C 1.224 176.650 175.510 -0.139 0.000 1.037 316 N CA 1.056 54.093 53.050 -0.023 0.000 0.896 316 N CB -0.887 37.625 38.487 0.041 0.000 0.959 316 N HN 0.333 nan 8.380 nan 0.000 0.442 317 H N -0.146 118.908 119.070 -0.026 0.000 2.533 317 H HA 0.123 4.676 4.556 -0.005 0.000 0.271 317 H C 1.131 176.402 175.328 -0.095 0.000 1.000 317 H CA 0.616 56.637 56.048 -0.046 0.000 1.149 317 H CB 0.123 29.877 29.762 -0.013 0.000 1.375 317 H HN 0.322 nan 8.280 nan 0.000 0.582 318 G N 1.470 110.212 108.800 -0.096 0.000 2.184 318 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.264 318 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.264 318 G C 0.673 175.495 174.900 -0.129 0.000 0.975 318 G CA 0.702 45.711 45.100 -0.151 0.000 0.642 318 G HN 0.335 nan 8.290 nan 0.000 0.536 319 K N 1.417 121.760 120.400 -0.095 0.000 2.230 319 K HA 0.583 4.900 4.320 -0.005 0.000 0.253 319 K C 0.817 177.295 176.600 -0.203 0.000 1.008 319 K CA 0.460 56.651 56.287 -0.159 0.000 0.910 319 K CB 0.455 32.828 32.500 -0.213 0.000 0.994 319 K HN 0.552 nan 8.250 nan 0.000 0.495 320 T N 0.377 114.795 114.554 -0.227 0.000 2.829 320 T HA 0.614 4.961 4.350 -0.005 0.000 0.280 320 T C -0.578 174.000 174.700 -0.203 0.000 0.999 320 T CA -0.723 61.309 62.100 -0.114 0.000 0.983 320 T CB 0.205 69.048 68.868 -0.042 0.000 0.968 320 T HN 0.228 nan 8.240 nan 0.000 0.446 321 F N 1.331 121.368 119.950 0.144 0.000 2.440 321 F HA 0.676 5.200 4.527 -0.005 0.000 0.328 321 F C 0.953 176.824 175.800 0.118 0.000 1.070 321 F CA -0.673 57.441 58.000 0.189 0.000 1.011 321 F CB 2.300 41.490 39.000 0.316 0.000 1.226 321 F HN 0.578 nan 8.300 nan 0.000 0.491 322 T N 1.081 115.804 114.554 0.282 0.000 3.011 322 T HA 0.333 4.679 4.350 -0.005 0.000 0.303 322 T C -1.673 172.989 174.700 -0.064 0.000 0.997 322 T CA -0.553 61.597 62.100 0.084 0.000 1.007 322 T CB 1.171 70.067 68.868 0.047 0.000 1.017 322 T HN 0.789 nan 8.240 nan 0.000 0.443 323 c N 4.162 122.605 118.600 -0.261 0.000 2.340 323 c HA 0.807 5.374 4.570 -0.005 0.000 0.323 323 c C -0.174 173.722 174.090 -0.323 0.000 1.260 323 c CA -0.085 55.894 56.329 -0.583 0.000 1.464 323 c CB -0.462 41.438 42.510 -1.015 0.000 2.156 323 c HN 0.924 nan 8.230 nan 0.000 0.476 324 T N 5.222 119.638 114.554 -0.231 0.000 2.809 324 T HA 0.698 5.045 4.350 -0.005 0.000 0.284 324 T C -0.178 174.503 174.700 -0.032 0.000 0.992 324 T CA -0.168 61.868 62.100 -0.106 0.000 0.957 324 T CB 1.420 70.249 68.868 -0.065 0.000 0.942 324 T HN 1.045 nan 8.240 nan 0.000 0.439 325 A N 2.485 125.283 122.820 -0.036 0.000 2.317 325 A HA 0.889 5.206 4.320 -0.005 0.000 0.327 325 A C -0.114 177.335 177.584 -0.225 0.000 1.178 325 A CA -0.851 51.130 52.037 -0.094 0.000 0.817 325 A CB 0.736 19.710 19.000 -0.044 0.000 1.189 325 A HN 1.040 nan 8.150 nan 0.000 0.489 326 A N 2.282 124.971 122.820 -0.219 0.000 2.330 326 A HA 0.766 5.083 4.320 -0.005 0.000 0.313 326 A C -0.569 177.005 177.584 -0.017 0.000 1.124 326 A CA -0.563 51.419 52.037 -0.092 0.000 0.774 326 A CB 0.420 19.402 19.000 -0.031 0.000 1.198 326 A HN 1.253 nan 8.150 nan 0.000 0.465 327 Y N 0.738 120.974 120.300 -0.107 0.000 2.665 327 Y HA 0.812 5.357 4.550 -0.008 0.000 0.336 327 Y C -2.139 173.715 175.900 -0.077 0.000 1.085 327 Y CA -2.850 55.186 58.100 -0.108 0.000 1.096 327 Y CB 2.027 40.425 38.460 -0.103 0.000 1.301 327 Y HN 0.412 nan 8.280 nan 0.000 0.493 328 P HA 0.144 nan 4.420 nan 0.000 0.249 328 P C -0.129 177.000 177.300 -0.285 0.000 1.583 328 P CA 0.317 63.338 63.100 -0.131 0.000 0.988 328 P CB 0.530 32.176 31.700 -0.090 0.000 1.530 329 E N -0.299 119.519 120.200 -0.636 0.000 2.162 329 E HA 0.088 4.435 4.350 -0.005 0.000 0.193 329 E C 0.410 176.641 176.600 -0.615 0.000 0.953 329 E CA 0.684 56.622 56.400 -0.770 0.000 0.849 329 E CB 0.234 29.160 29.700 -1.290 0.000 0.810 329 E HN 0.122 nan 8.360 nan 0.000 0.470 330 S N 0.157 115.452 115.700 -0.676 0.000 2.571 330 S HA 0.200 4.667 4.470 -0.005 0.000 0.284 330 S C 0.433 175.023 174.600 -0.017 0.000 1.128 330 S CA -0.687 57.393 58.200 -0.200 0.000 0.970 330 S CB 1.061 64.251 63.200 -0.016 0.000 1.039 330 S HN 0.085 nan 8.310 nan 0.000 0.485 331 K N 1.438 121.832 120.400 -0.010 0.000 2.515 331 K HA -0.010 4.307 4.320 -0.005 0.000 0.196 331 K C 0.489 177.122 176.600 0.054 0.000 1.038 331 K CA 0.715 57.013 56.287 0.018 0.000 0.967 331 K CB -0.670 31.831 32.500 0.001 0.000 0.780 331 K HN 0.551 nan 8.250 nan 0.000 0.483 332 T N 0.861 115.466 114.554 0.084 0.000 2.756 332 T HA 0.375 4.722 4.350 -0.005 0.000 0.290 332 T C -2.372 172.416 174.700 0.146 0.000 0.985 332 T CA -2.243 59.911 62.100 0.091 0.000 0.955 332 T CB 1.789 70.700 68.868 0.072 0.000 0.930 332 T HN -0.045 nan 8.240 nan 0.000 0.451 333 P HA 0.420 nan 4.420 nan 0.000 0.276 333 P C -0.696 176.586 177.300 -0.031 0.000 1.261 333 P CA -0.802 62.307 63.100 0.015 0.000 0.800 333 P CB 1.141 32.837 31.700 -0.007 0.000 1.066 334 L N 0.689 121.843 121.223 -0.116 0.000 2.307 334 L HA 0.434 4.771 4.340 -0.005 0.000 0.284 334 L C 0.354 177.173 176.870 -0.084 0.000 1.023 334 L CA -0.394 54.388 54.840 -0.096 0.000 0.810 334 L CB 1.698 43.672 42.059 -0.142 0.000 1.231 334 L HN 0.293 nan 8.230 nan 0.000 0.423 335 T N 2.037 116.555 114.554 -0.060 0.000 2.797 335 T HA 0.679 5.026 4.350 -0.005 0.000 0.279 335 T C -0.258 174.403 174.700 -0.066 0.000 0.991 335 T CA -0.500 61.562 62.100 -0.063 0.000 0.979 335 T CB 1.849 70.694 68.868 -0.038 0.000 0.943 335 T HN 0.678 nan 8.240 nan 0.000 0.444 336 A N 2.674 125.438 122.820 -0.093 0.000 2.343 336 A HA 0.797 5.114 4.320 -0.005 0.000 0.316 336 A C -0.162 177.389 177.584 -0.055 0.000 1.104 336 A CA -0.689 51.294 52.037 -0.089 0.000 0.768 336 A CB 1.252 20.165 19.000 -0.146 0.000 1.213 336 A HN 0.681 nan 8.150 nan 0.000 0.456 337 T N 2.196 116.745 114.554 -0.007 0.000 2.881 337 T HA 0.610 4.957 4.350 -0.005 0.000 0.290 337 T C -1.367 173.387 174.700 0.090 0.000 1.000 337 T CA -0.211 61.918 62.100 0.048 0.000 0.978 337 T CB 1.058 69.947 68.868 0.035 0.000 0.997 337 T HN 0.782 nan 8.240 nan 0.000 0.443 338 L N 3.237 124.568 121.223 0.180 0.000 2.466 338 L HA 0.868 5.205 4.340 -0.005 0.000 0.258 338 L C -1.099 175.972 176.870 0.335 0.000 0.973 338 L CA -0.187 54.797 54.840 0.239 0.000 0.826 338 L CB 2.230 44.448 42.059 0.265 0.000 1.372 338 L HN 0.767 nan 8.230 nan 0.000 0.409 339 S N 1.768 117.587 115.700 0.199 0.000 2.579 339 S HA 0.530 4.997 4.470 -0.005 0.000 0.272 339 S C -1.019 173.331 174.600 -0.416 0.000 1.141 339 S CA -1.021 57.149 58.200 -0.049 0.000 0.843 339 S CB 1.440 64.593 63.200 -0.078 0.000 1.122 339 S HN 0.762 nan 8.310 nan 0.000 0.468 340 K N 1.725 121.461 120.400 -1.106 0.000 2.453 340 K HA 0.162 4.479 4.320 -0.005 0.000 0.280 340 K C -0.103 176.252 176.600 -0.407 0.000 1.045 340 K CA 0.048 55.663 56.287 -1.121 0.000 1.059 340 K CB -0.030 31.647 32.500 -1.371 0.000 0.901 340 K HN 0.645 nan 8.250 nan 0.000 0.475 341 S N 2.264 117.861 115.700 -0.171 0.000 2.561 341 S HA 0.039 4.506 4.470 -0.005 0.000 0.294 341 S C 0.478 175.009 174.600 -0.116 0.000 1.294 341 S CA -0.075 58.078 58.200 -0.079 0.000 1.055 341 S CB 0.903 64.109 63.200 0.010 0.000 0.819 341 S HN 0.769 nan 8.310 nan 0.000 0.503 342 G N 0.723 109.467 108.800 -0.094 0.000 2.537 342 G HA2 0.516 4.473 3.960 -0.005 0.000 0.323 342 G HA3 0.516 4.473 3.960 -0.005 0.000 0.323 342 G C -0.204 174.630 174.900 -0.110 0.000 1.207 342 G CA -0.871 44.166 45.100 -0.106 0.000 0.976 342 G HN 0.880 nan 8.290 nan 0.000 0.487 343 N N -0.598 118.014 118.700 -0.147 0.000 2.621 343 N HA -0.170 4.567 4.740 -0.005 0.000 0.269 343 N C 0.140 175.414 175.510 -0.394 0.000 1.154 343 N CA 1.285 54.205 53.050 -0.217 0.000 0.696 343 N CB -1.298 37.137 38.487 -0.086 0.000 0.878 343 N HN 1.013 nan 8.380 nan 0.000 0.550 344 T N -1.215 113.013 114.554 -0.544 0.000 2.876 344 T HA 0.862 5.209 4.350 -0.005 0.000 0.277 344 T C -0.119 173.876 174.700 -1.174 0.000 0.997 344 T CA -0.610 61.161 62.100 -0.547 0.000 0.966 344 T CB 1.062 69.798 68.868 -0.220 0.000 1.312 344 T HN 0.251 nan 8.240 nan 0.000 0.598 345 F N -0.309 119.763 119.950 0.204 0.000 2.749 345 F HA 0.424 4.948 4.527 -0.005 0.000 0.339 345 F C -0.085 175.869 175.800 0.257 0.000 1.211 345 F CA -1.335 56.777 58.000 0.186 0.000 1.099 345 F CB 1.725 40.813 39.000 0.148 0.000 1.359 345 F HN 0.412 nan 8.300 nan 0.000 0.549 346 R N 2.619 123.326 120.500 0.344 0.000 2.623 346 R HA 0.236 4.572 4.340 -0.005 0.000 0.271 346 R C -2.593 173.844 176.300 0.228 0.000 1.043 346 R CA -1.215 55.046 56.100 0.269 0.000 1.083 346 R CB -0.092 30.306 30.300 0.164 0.000 0.974 346 R HN 0.138 nan 8.270 nan 0.000 0.436 347 P HA -0.014 nan 4.420 nan 0.000 0.271 347 P C -0.847 176.494 177.300 0.068 0.000 1.216 347 P CA 0.200 63.390 63.100 0.149 0.000 0.776 347 P CB 0.681 32.341 31.700 -0.066 0.000 0.881 348 E N 2.225 122.455 120.200 0.050 0.000 2.046 348 E HA 0.206 4.553 4.350 -0.005 0.000 0.279 348 E C -0.586 175.827 176.600 -0.312 0.000 0.989 348 E CA -0.383 55.943 56.400 -0.122 0.000 0.798 348 E CB 0.619 30.288 29.700 -0.052 0.000 1.086 348 E HN 0.107 nan 8.360 nan 0.000 0.399 349 V N 4.782 124.490 119.914 -0.344 0.000 2.439 349 V HA 0.253 4.370 4.120 -0.005 0.000 0.282 349 V C 0.011 175.839 176.094 -0.443 0.000 1.039 349 V CA -0.617 61.501 62.300 -0.303 0.000 0.913 349 V CB 0.996 32.734 31.823 -0.142 0.000 0.983 349 V HN 0.512 nan 8.190 nan 0.000 0.460 350 H N 4.522 123.614 119.070 0.036 0.000 2.658 350 H HA 0.449 5.002 4.556 -0.005 0.000 0.337 350 H C -0.941 174.419 175.328 0.053 0.000 1.009 350 H CA -0.822 55.251 56.048 0.042 0.000 1.231 350 H CB 2.190 31.977 29.762 0.041 0.000 1.508 350 H HN 0.456 nan 8.280 nan 0.000 0.517 351 L N 4.516 125.845 121.223 0.177 0.000 2.275 351 L HA 0.349 4.686 4.340 -0.005 0.000 0.288 351 L C -0.855 176.122 176.870 0.178 0.000 1.046 351 L CA -0.348 54.593 54.840 0.168 0.000 0.805 351 L CB 0.495 42.650 42.059 0.161 0.000 1.193 351 L HN 0.465 nan 8.230 nan 0.000 0.426 352 L N 6.807 128.131 121.223 0.168 0.000 2.322 352 L HA 0.548 4.885 4.340 -0.005 0.000 0.281 352 L C -2.154 174.761 176.870 0.075 0.000 1.014 352 L CA -1.924 52.984 54.840 0.113 0.000 0.815 352 L CB 1.690 43.795 42.059 0.076 0.000 1.247 352 L HN 0.464 nan 8.230 nan 0.000 0.421 353 P HA 0.159 nan 4.420 nan 0.000 0.270 353 P C -2.444 174.755 177.300 -0.168 0.000 1.223 353 P CA -0.886 62.206 63.100 -0.014 0.000 0.785 353 P CB -0.111 31.652 31.700 0.105 0.000 0.923 354 P HA 0.124 nan 4.420 nan 0.000 0.268 354 P C -2.327 174.846 177.300 -0.213 0.000 1.208 354 P CA -0.764 62.094 63.100 -0.404 0.000 0.777 354 P CB -1.015 30.256 31.700 -0.715 0.000 0.875 355 P HA 0.006 nan 4.420 nan 0.000 0.264 355 P C 0.615 177.869 177.300 -0.076 0.000 1.193 355 P CA 0.567 63.610 63.100 -0.095 0.000 0.763 355 P CB 0.100 31.750 31.700 -0.084 0.000 0.810 356 S N 2.062 117.737 115.700 -0.043 0.000 2.444 356 S HA -0.234 4.233 4.470 -0.005 0.000 0.244 356 S C 1.474 176.062 174.600 -0.020 0.000 1.025 356 S CA 1.598 59.787 58.200 -0.019 0.000 0.995 356 S CB -0.383 62.813 63.200 -0.007 0.000 0.781 356 S HN 0.685 nan 8.310 nan 0.000 0.496 357 E N 0.975 121.156 120.200 -0.032 0.000 2.175 357 E HA 0.065 4.412 4.350 -0.005 0.000 0.195 357 E C 1.484 178.061 176.600 -0.040 0.000 0.934 357 E CA 0.217 56.600 56.400 -0.027 0.000 0.870 357 E CB -0.664 29.021 29.700 -0.024 0.000 0.838 357 E HN 0.398 nan 8.360 nan 0.000 0.474 358 E N 0.924 121.087 120.200 -0.062 0.000 2.253 358 E HA -0.195 4.152 4.350 -0.005 0.000 0.202 358 E C 2.080 178.632 176.600 -0.079 0.000 1.014 358 E CA 1.787 58.139 56.400 -0.079 0.000 0.823 358 E CB -0.157 29.472 29.700 -0.117 0.000 0.736 358 E HN 0.322 nan 8.360 nan 0.000 0.478 359 L N -2.130 119.050 121.223 -0.072 0.000 2.249 359 L HA 0.233 4.570 4.340 -0.005 0.000 0.207 359 L C 1.761 178.634 176.870 0.005 0.000 1.090 359 L CA 1.023 55.841 54.840 -0.037 0.000 0.802 359 L CB -0.490 41.556 42.059 -0.022 0.000 0.947 359 L HN -0.176 nan 8.230 nan 0.000 0.453 360 A N -0.193 122.628 122.820 0.002 0.000 2.916 360 A HA 0.532 4.849 4.320 -0.005 0.000 0.254 360 A C 0.810 178.397 177.584 0.004 0.000 1.544 360 A CA 0.303 52.346 52.037 0.011 0.000 1.224 360 A CB -1.010 17.996 19.000 0.010 0.000 1.012 360 A HN 0.405 nan 8.150 nan 0.000 0.636 361 L N -0.661 120.564 121.223 0.003 0.000 4.114 361 L HA 0.096 4.433 4.340 -0.005 0.000 0.398 361 L C 0.722 177.595 176.870 0.005 0.000 1.159 361 L CA 0.472 55.312 54.840 -0.000 0.000 1.399 361 L CB -0.104 41.949 42.059 -0.010 0.000 1.605 361 L HN 0.640 nan 8.230 nan 0.000 0.629 362 N N 0.512 119.221 118.700 0.015 0.000 2.701 362 N HA -0.310 4.426 4.740 -0.005 0.000 0.257 362 N C 0.543 176.064 175.510 0.018 0.000 0.969 362 N CA 1.362 54.428 53.050 0.027 0.000 0.786 362 N CB -0.483 38.024 38.487 0.035 0.000 0.917 362 N HN 0.618 nan 8.380 nan 0.000 0.541 363 E N -0.178 120.023 120.200 0.002 0.000 2.406 363 E HA 0.451 4.798 4.350 -0.005 0.000 0.200 363 E C -0.551 176.041 176.600 -0.013 0.000 1.034 363 E CA 0.513 56.910 56.400 -0.005 0.000 1.057 363 E CB 0.164 29.856 29.700 -0.014 0.000 1.751 363 E HN 0.329 nan 8.360 nan 0.000 0.525 364 L N 1.627 122.826 121.223 -0.039 0.000 2.438 364 L HA 0.414 4.751 4.340 -0.005 0.000 0.270 364 L C -0.843 175.959 176.870 -0.113 0.000 0.972 364 L CA -1.035 53.765 54.840 -0.066 0.000 0.831 364 L CB 1.840 43.857 42.059 -0.070 0.000 1.273 364 L HN 0.187 nan 8.230 nan 0.000 0.405 365 V N -0.708 119.106 119.914 -0.165 0.000 2.863 365 V HA 0.728 4.845 4.120 -0.005 0.000 0.307 365 V C 0.178 176.090 176.094 -0.304 0.000 1.061 365 V CA -0.421 61.712 62.300 -0.277 0.000 1.024 365 V CB 1.384 32.929 31.823 -0.463 0.000 1.049 365 V HN 0.744 nan 8.190 nan 0.000 0.471 366 T N 4.446 118.815 114.554 -0.308 0.000 2.770 366 T HA 0.585 4.932 4.350 -0.005 0.000 0.283 366 T C -0.394 174.129 174.700 -0.294 0.000 0.988 366 T CA -0.223 61.718 62.100 -0.264 0.000 0.957 366 T CB 0.651 69.424 68.868 -0.159 0.000 0.930 366 T HN 0.563 nan 8.240 nan 0.000 0.443 367 L N 3.919 124.948 121.223 -0.322 0.000 2.265 367 L HA 0.438 4.775 4.340 -0.005 0.000 0.289 367 L C 0.291 177.137 176.870 -0.041 0.000 1.033 367 L CA -0.666 54.041 54.840 -0.222 0.000 0.814 367 L CB 1.170 43.056 42.059 -0.289 0.000 1.203 367 L HN 0.570 nan 8.230 nan 0.000 0.423 368 T N 1.636 116.245 114.554 0.092 0.000 2.771 368 T HA 0.235 4.582 4.350 -0.005 0.000 0.281 368 T C -0.488 174.386 174.700 0.291 0.000 0.982 368 T CA -0.337 61.879 62.100 0.194 0.000 0.978 368 T CB 1.412 70.340 68.868 0.100 0.000 0.930 368 T HN 0.575 nan 8.240 nan 0.000 0.447 369 c N 5.237 124.063 118.600 0.377 0.000 2.351 369 c HA 0.826 5.393 4.570 -0.005 0.000 0.326 369 c C -0.558 173.637 174.090 0.174 0.000 1.272 369 c CA -0.858 55.609 56.329 0.230 0.000 1.650 369 c CB -0.646 41.905 42.510 0.067 0.000 2.257 369 c HN 0.902 nan 8.230 nan 0.000 0.505 370 L N 6.434 127.742 121.223 0.141 0.000 2.372 370 L HA 0.779 5.116 4.340 -0.005 0.000 0.273 370 L C -0.146 176.802 176.870 0.130 0.000 0.989 370 L CA 0.066 54.993 54.840 0.144 0.000 0.841 370 L CB 1.297 43.448 42.059 0.152 0.000 1.225 370 L HN 0.836 nan 8.230 nan 0.000 0.414 371 A N 5.792 128.704 122.820 0.153 0.000 2.292 371 A HA 0.872 5.189 4.320 -0.005 0.000 0.319 371 A C -0.471 177.299 177.584 0.309 0.000 1.206 371 A CA -0.618 51.536 52.037 0.194 0.000 0.835 371 A CB 0.862 19.968 19.000 0.177 0.000 1.164 371 A HN 0.812 nan 8.150 nan 0.000 0.505 372 R N 1.528 122.154 120.500 0.210 0.000 2.855 372 R HA 0.555 4.892 4.340 -0.005 0.000 0.266 372 R C 0.428 176.688 176.300 -0.067 0.000 1.034 372 R CA 0.069 56.173 56.100 0.006 0.000 0.944 372 R CB 1.483 31.804 30.300 0.036 0.000 1.219 372 R HN 1.840 nan 8.270 nan 0.000 0.474 373 G N 2.139 110.785 108.800 -0.256 0.000 2.395 373 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.300 373 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.300 373 G C -0.529 174.337 174.900 -0.058 0.000 0.998 373 G CA 1.082 46.057 45.100 -0.207 0.000 1.046 373 G HN 0.429 nan 8.290 nan 0.000 0.513 374 F N -1.350 118.652 119.950 0.087 0.000 2.492 374 F HA 0.881 5.405 4.527 -0.005 0.000 0.327 374 F C 1.006 177.007 175.800 0.335 0.000 1.079 374 F CA -1.163 56.917 58.000 0.133 0.000 0.967 374 F CB 0.849 39.714 39.000 -0.226 0.000 1.169 374 F HN 0.088 nan 8.300 nan 0.000 0.472 375 S N 1.397 117.526 115.700 0.715 0.000 2.481 375 S HA -0.078 4.389 4.470 -0.005 0.000 0.376 375 S C -1.828 173.136 174.600 0.607 0.000 1.095 375 S CA 1.172 59.727 58.200 0.592 0.000 2.146 375 S CB -0.945 62.502 63.200 0.412 0.000 1.504 375 S HN 0.708 nan 8.310 nan 0.000 0.423 376 P HA 0.322 nan 4.420 nan 0.000 0.281 376 P C -0.445 177.028 177.300 0.288 0.000 1.281 376 P CA -0.435 62.873 63.100 0.346 0.000 0.811 376 P CB 0.332 32.161 31.700 0.215 0.000 1.154 377 K N -0.942 119.315 120.400 -0.239 0.000 2.505 377 K HA 0.110 4.427 4.320 -0.005 0.000 0.192 377 K C -0.745 175.824 176.600 -0.053 0.000 1.025 377 K CA 0.403 56.469 56.287 -0.370 0.000 1.086 377 K CB -0.617 31.236 32.500 -1.079 0.000 0.840 377 K HN 0.217 nan 8.250 nan 0.000 0.514 378 D N 2.254 122.663 120.400 0.015 0.000 2.339 378 D HA 0.136 4.773 4.640 -0.005 0.000 0.241 378 D C -0.430 175.864 176.300 -0.010 0.000 1.183 378 D CA -0.253 53.746 54.000 -0.001 0.000 0.859 378 D CB 1.475 42.276 40.800 0.002 0.000 1.067 378 D HN 0.189 nan 8.370 nan 0.000 0.484 379 V N -0.120 119.732 119.914 -0.104 0.000 3.130 379 V HA 0.677 4.794 4.120 -0.005 0.000 0.310 379 V C -1.143 174.887 176.094 -0.107 0.000 1.158 379 V CA -1.042 61.136 62.300 -0.202 0.000 1.029 379 V CB 1.915 33.447 31.823 -0.486 0.000 1.057 379 V HN 0.329 nan 8.190 nan 0.000 0.436 380 L N 1.841 123.003 121.223 -0.102 0.000 2.381 380 L HA 0.863 5.199 4.340 -0.005 0.000 0.268 380 L C -1.110 175.747 176.870 -0.022 0.000 0.997 380 L CA -0.894 53.936 54.840 -0.017 0.000 0.818 380 L CB 2.244 44.328 42.059 0.041 0.000 1.310 380 L HN 0.562 nan 8.230 nan 0.000 0.416 381 V N 2.655 122.566 119.914 -0.005 0.000 2.638 381 V HA 0.667 4.784 4.120 -0.005 0.000 0.306 381 V C -0.420 175.597 176.094 -0.128 0.000 1.052 381 V CA -0.718 61.524 62.300 -0.097 0.000 0.885 381 V CB 2.165 33.937 31.823 -0.086 0.000 0.999 381 V HN 0.683 nan 8.190 nan 0.000 0.424 382 R N 2.154 122.485 120.500 -0.282 0.000 2.771 382 R HA 0.512 4.849 4.340 -0.005 0.000 0.274 382 R C -1.933 174.067 176.300 -0.499 0.000 0.987 382 R CA -0.623 55.344 56.100 -0.222 0.000 0.908 382 R CB 2.503 32.788 30.300 -0.025 0.000 1.213 382 R HN 0.698 nan 8.270 nan 0.000 0.468 383 W N 1.663 122.903 121.300 -0.100 0.000 2.666 383 W HA 0.621 5.277 4.660 -0.006 0.000 0.334 383 W C -0.544 176.059 176.519 0.140 0.000 1.051 383 W CA -0.487 56.858 57.345 0.001 0.000 1.224 383 W CB 1.360 30.793 29.460 -0.046 0.000 1.405 383 W HN 0.223 nan 8.180 nan 0.000 0.513 384 L N 1.614 123.087 121.223 0.418 0.000 2.388 384 L HA 0.398 4.735 4.340 -0.005 0.000 0.264 384 L C -0.427 176.620 176.870 0.295 0.000 0.998 384 L CA -0.966 54.043 54.840 0.281 0.000 0.817 384 L CB 2.302 44.434 42.059 0.122 0.000 1.338 384 L HN 0.362 nan 8.230 nan 0.000 0.414 385 Q N 1.265 121.136 119.800 0.119 0.000 2.560 385 Q HA 0.523 4.860 4.340 -0.005 0.000 0.238 385 Q C 0.642 176.533 176.000 -0.181 0.000 1.079 385 Q CA 0.524 56.226 55.803 -0.169 0.000 0.866 385 Q CB 0.658 29.372 28.738 -0.041 0.000 1.153 385 Q HN 0.804 nan 8.270 nan 0.000 0.530 386 G N 1.721 110.402 108.800 -0.198 0.000 4.766 386 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.314 386 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.314 386 G C 0.628 175.493 174.900 -0.058 0.000 1.427 386 G CA 0.437 45.461 45.100 -0.127 0.000 1.024 386 G HN 0.575 nan 8.290 nan 0.000 0.754 387 S N 0.812 116.485 115.700 -0.045 0.000 2.819 387 S HA 0.401 4.868 4.470 -0.005 0.000 0.249 387 S C 0.125 174.720 174.600 -0.009 0.000 1.030 387 S CA -0.037 58.148 58.200 -0.026 0.000 1.052 387 S CB 0.987 64.170 63.200 -0.028 0.000 1.017 387 S HN 0.535 nan 8.310 nan 0.000 0.576 388 Q N 2.171 121.974 119.800 0.004 0.000 2.307 388 Q HA 0.330 4.667 4.340 -0.005 0.000 0.262 388 Q C -0.723 175.324 176.000 0.078 0.000 0.961 388 Q CA -0.088 55.734 55.803 0.032 0.000 0.882 388 Q CB 1.364 30.120 28.738 0.030 0.000 1.264 388 Q HN 0.377 nan 8.270 nan 0.000 0.446 389 E N 3.998 124.245 120.200 0.078 0.000 2.152 389 E HA 0.232 4.579 4.350 -0.005 0.000 0.285 389 E C -0.470 176.228 176.600 0.164 0.000 1.043 389 E CA -0.250 56.227 56.400 0.128 0.000 0.839 389 E CB 0.543 30.293 29.700 0.084 0.000 1.069 389 E HN 0.487 nan 8.360 nan 0.000 0.399 390 L N 5.812 127.192 121.223 0.262 0.000 2.436 390 L HA 0.341 4.678 4.340 -0.005 0.000 0.265 390 L C -2.011 174.970 176.870 0.186 0.000 1.168 390 L CA -2.017 52.962 54.840 0.232 0.000 0.815 390 L CB 0.187 42.436 42.059 0.316 0.000 1.109 390 L HN 0.428 nan 8.230 nan 0.000 0.462 391 P HA 0.195 nan 4.420 nan 0.000 0.274 391 P C 0.058 177.074 177.300 -0.472 0.000 1.231 391 P CA -0.413 62.615 63.100 -0.119 0.000 0.790 391 P CB 0.653 32.295 31.700 -0.096 0.000 0.951 392 R N 1.123 121.366 120.500 -0.428 0.000 2.113 392 R HA -0.241 4.096 4.340 -0.005 0.000 0.244 392 R C 1.637 177.549 176.300 -0.646 0.000 1.142 392 R CA 1.865 57.590 56.100 -0.626 0.000 0.953 392 R CB -0.553 29.631 30.300 -0.195 0.000 0.860 392 R HN 0.558 nan 8.270 nan 0.000 0.438 393 E N 0.414 120.398 120.200 -0.359 0.000 2.267 393 E HA -0.122 4.225 4.350 -0.005 0.000 0.197 393 E C 1.135 177.576 176.600 -0.265 0.000 0.998 393 E CA 0.877 57.129 56.400 -0.247 0.000 0.830 393 E CB 0.095 29.704 29.700 -0.152 0.000 0.751 393 E HN 0.061 nan 8.360 nan 0.000 0.491 394 K N 0.367 120.549 120.400 -0.362 0.000 2.522 394 K HA 0.071 4.388 4.320 -0.005 0.000 0.194 394 K C -0.623 175.879 176.600 -0.164 0.000 1.026 394 K CA 0.089 56.241 56.287 -0.226 0.000 1.119 394 K CB 0.000 32.431 32.500 -0.115 0.000 0.856 394 K HN 0.258 nan 8.250 nan 0.000 0.513 395 Y N -3.198 117.046 120.300 -0.094 0.000 2.779 395 Y HA 0.529 5.076 4.550 -0.005 0.000 0.340 395 Y C -1.711 174.117 175.900 -0.119 0.000 1.252 395 Y CA -2.259 55.749 58.100 -0.154 0.000 1.072 395 Y CB 0.525 38.847 38.460 -0.229 0.000 1.343 395 Y HN -0.229 nan 8.280 nan 0.000 0.450 396 L N 1.516 122.829 121.223 0.150 0.000 2.376 396 L HA 0.873 5.209 4.340 -0.005 0.000 0.275 396 L C -1.173 175.675 176.870 -0.037 0.000 0.987 396 L CA -0.064 54.737 54.840 -0.065 0.000 0.828 396 L CB 2.078 43.917 42.059 -0.367 0.000 1.249 396 L HN 0.854 nan 8.230 nan 0.000 0.409 397 T N 4.290 118.849 114.554 0.009 0.000 2.841 397 T HA 0.470 4.817 4.350 -0.005 0.000 0.283 397 T C -0.708 174.029 174.700 0.063 0.000 1.000 397 T CA -0.323 61.868 62.100 0.152 0.000 0.977 397 T CB 1.037 70.026 68.868 0.202 0.000 0.979 397 T HN 0.442 nan 8.240 nan 0.000 0.446 398 W N 1.089 122.455 121.300 0.111 0.000 2.260 398 W HA 0.637 5.294 4.660 -0.005 0.000 0.366 398 W C 0.848 177.421 176.519 0.090 0.000 1.315 398 W CA -1.086 56.313 57.345 0.090 0.000 1.458 398 W CB 0.761 30.270 29.460 0.082 0.000 1.255 398 W HN 0.711 nan 8.180 nan 0.000 0.671 399 A N 0.905 123.926 122.820 0.335 0.000 2.409 399 A HA 0.098 4.415 4.320 -0.005 0.000 0.246 399 A C 0.108 177.827 177.584 0.224 0.000 1.099 399 A CA 0.092 52.258 52.037 0.216 0.000 0.789 399 A CB 0.062 19.167 19.000 0.176 0.000 1.053 399 A HN 0.394 nan 8.150 nan 0.000 0.503 400 S N 0.646 116.453 115.700 0.179 0.000 2.409 400 S HA 0.368 4.835 4.470 -0.005 0.000 0.308 400 S C 0.178 174.906 174.600 0.214 0.000 1.080 400 S CA -0.640 57.694 58.200 0.223 0.000 1.081 400 S CB -0.519 62.784 63.200 0.172 0.000 1.009 400 S HN 0.582 nan 8.310 nan 0.000 0.502 401 R N 2.303 122.952 120.500 0.249 0.000 2.608 401 R HA 0.343 4.680 4.340 -0.005 0.000 0.255 401 R C 0.116 176.662 176.300 0.411 0.000 1.086 401 R CA -0.651 55.602 56.100 0.255 0.000 1.125 401 R CB 0.439 30.824 30.300 0.141 0.000 1.193 401 R HN 0.654 nan 8.270 nan 0.000 0.553 402 Q N 1.282 121.264 119.800 0.303 0.000 2.257 402 Q HA 0.131 4.468 4.340 -0.005 0.000 0.255 402 Q C -0.791 175.102 176.000 -0.177 0.000 0.920 402 Q CA -0.193 55.592 55.803 -0.030 0.000 0.927 402 Q CB 0.966 29.651 28.738 -0.088 0.000 1.229 402 Q HN 0.340 nan 8.270 nan 0.000 0.433 403 E N 4.938 124.938 120.200 -0.334 0.000 2.360 403 E HA 0.131 4.478 4.350 -0.005 0.000 0.269 403 E C -2.117 174.357 176.600 -0.210 0.000 1.022 403 E CA -1.615 54.639 56.400 -0.243 0.000 0.887 403 E CB 0.599 30.131 29.700 -0.280 0.000 0.990 403 E HN 0.485 nan 8.360 nan 0.000 0.426 404 P HA -0.014 nan 4.420 nan 0.000 0.271 404 P C -0.799 176.427 177.300 -0.124 0.000 1.233 404 P CA 0.202 63.234 63.100 -0.114 0.000 0.764 404 P CB 1.089 32.739 31.700 -0.085 0.000 0.825 405 S N 1.781 117.409 115.700 -0.121 0.000 2.596 405 S HA 0.258 4.724 4.470 -0.005 0.000 0.270 405 S C 0.560 175.107 174.600 -0.090 0.000 1.155 405 S CA -0.562 57.569 58.200 -0.116 0.000 0.827 405 S CB 1.488 64.598 63.200 -0.151 0.000 1.130 405 S HN 0.517 nan 8.310 nan 0.000 0.467 406 Q N 0.911 120.663 119.800 -0.080 0.000 2.350 406 Q HA 0.379 4.715 4.340 -0.005 0.000 0.225 406 Q C 1.002 176.967 176.000 -0.058 0.000 0.878 406 Q CA 0.121 55.887 55.803 -0.061 0.000 0.935 406 Q CB 0.408 29.115 28.738 -0.052 0.000 1.099 406 Q HN 0.585 nan 8.270 nan 0.000 0.527 407 G N 1.624 110.380 108.800 -0.074 0.000 3.414 407 G HA2 0.240 4.197 3.960 -0.005 0.000 0.189 407 G HA3 0.240 4.197 3.960 -0.005 0.000 0.189 407 G C -0.301 174.554 174.900 -0.074 0.000 1.329 407 G CA 0.122 45.182 45.100 -0.067 0.000 0.851 407 G HN 0.253 nan 8.290 nan 0.000 0.671 408 T N -0.345 114.156 114.554 -0.088 0.000 2.939 408 T HA 0.294 4.641 4.350 -0.005 0.000 0.312 408 T C 0.014 174.644 174.700 -0.117 0.000 1.064 408 T CA 0.234 62.286 62.100 -0.079 0.000 1.136 408 T CB 0.382 69.139 68.868 -0.184 0.000 1.035 408 T HN 0.273 nan 8.240 nan 0.000 0.538 409 T N 3.832 118.350 114.554 -0.060 0.000 2.727 409 T HA 0.532 4.879 4.350 -0.005 0.000 0.298 409 T C 0.648 175.205 174.700 -0.238 0.000 0.942 409 T CA -0.636 61.364 62.100 -0.166 0.000 0.997 409 T CB 0.387 69.184 68.868 -0.118 0.000 0.917 409 T HN 0.996 nan 8.240 nan 0.000 0.487 410 T N 0.613 114.911 114.554 -0.427 0.000 2.930 410 T HA 0.827 5.174 4.350 -0.005 0.000 0.290 410 T C -0.694 173.499 174.700 -0.844 0.000 1.052 410 T CA -0.799 61.028 62.100 -0.454 0.000 1.017 410 T CB 1.104 69.784 68.868 -0.313 0.000 1.137 410 T HN 0.245 nan 8.240 nan 0.000 0.511 411 F N 0.025 119.658 119.950 -0.528 0.000 2.631 411 F HA 0.883 5.407 4.527 -0.005 0.000 0.350 411 F C 0.472 175.649 175.800 -1.040 0.000 1.080 411 F CA -0.958 56.677 58.000 -0.608 0.000 1.026 411 F CB 1.812 40.613 39.000 -0.331 0.000 1.347 411 F HN 1.031 nan 8.300 nan 0.000 0.501 412 A N 0.362 123.007 122.820 -0.292 0.000 2.594 412 A HA 0.766 5.083 4.320 -0.005 0.000 0.295 412 A C -2.020 175.695 177.584 0.219 0.000 1.071 412 A CA -0.748 51.214 52.037 -0.126 0.000 0.685 412 A CB 1.814 20.756 19.000 -0.096 0.000 1.285 412 A HN 0.756 nan 8.150 nan 0.000 0.405 413 V N 0.901 121.011 119.914 0.326 0.000 2.971 413 V HA 0.890 5.007 4.120 -0.005 0.000 0.309 413 V C -0.442 175.790 176.094 0.231 0.000 1.130 413 V CA 0.412 62.887 62.300 0.291 0.000 0.964 413 V CB 2.549 34.561 31.823 0.314 0.000 1.029 413 V HN 1.746 nan 8.190 nan 0.000 0.427 414 T N 1.935 116.645 114.554 0.260 0.000 2.907 414 T HA 0.799 5.146 4.350 -0.005 0.000 0.292 414 T C -0.598 174.402 174.700 0.499 0.000 1.043 414 T CA -0.580 61.686 62.100 0.278 0.000 1.003 414 T CB 1.752 70.669 68.868 0.081 0.000 1.084 414 T HN 0.902 nan 8.240 nan 0.000 0.483 415 S N 1.002 116.979 115.700 0.461 0.000 2.570 415 S HA 0.784 5.251 4.470 -0.005 0.000 0.286 415 S C -1.476 173.436 174.600 0.520 0.000 1.099 415 S CA -0.934 57.578 58.200 0.520 0.000 0.913 415 S CB 1.139 64.632 63.200 0.489 0.000 1.085 415 S HN 0.841 nan 8.310 nan 0.000 0.480 416 I N 3.657 124.419 120.570 0.320 0.000 2.497 416 I HA 0.442 4.609 4.170 -0.005 0.000 0.284 416 I C -1.696 174.255 176.117 -0.277 0.000 1.060 416 I CA -0.754 60.600 61.300 0.089 0.000 1.071 416 I CB 1.331 39.468 38.000 0.229 0.000 1.216 416 I HN 0.539 nan 8.210 nan 0.000 0.442 417 L N 8.118 128.926 121.223 -0.693 0.000 2.276 417 L HA 0.522 4.859 4.340 -0.005 0.000 0.286 417 L C -0.521 176.022 176.870 -0.545 0.000 1.024 417 L CA -0.082 54.219 54.840 -0.899 0.000 0.826 417 L CB 0.752 41.712 42.059 -1.832 0.000 1.211 417 L HN 0.456 nan 8.230 nan 0.000 0.422 418 R N 4.919 125.213 120.500 -0.343 0.000 2.202 418 R HA 0.548 4.885 4.340 -0.005 0.000 0.334 418 R C -0.589 175.565 176.300 -0.243 0.000 1.036 418 R CA -0.482 55.462 56.100 -0.261 0.000 0.878 418 R CB 1.125 31.326 30.300 -0.165 0.000 1.067 418 R HN 0.620 nan 8.270 nan 0.000 0.457 419 V N -0.358 119.386 119.914 -0.282 0.000 3.096 419 V HA 0.772 4.889 4.120 -0.005 0.000 0.319 419 V C 0.262 176.307 176.094 -0.081 0.000 1.103 419 V CA -1.354 60.827 62.300 -0.200 0.000 1.016 419 V CB 1.672 33.270 31.823 -0.374 0.000 1.090 419 V HN 0.728 nan 8.190 nan 0.000 0.449 420 A N 0.814 123.648 122.820 0.023 0.000 2.409 420 A HA 0.681 4.998 4.320 -0.005 0.000 0.267 420 A C 1.470 179.121 177.584 0.112 0.000 1.127 420 A CA 0.192 52.264 52.037 0.058 0.000 0.795 420 A CB 0.393 19.444 19.000 0.085 0.000 1.061 420 A HN 1.922 nan 8.150 nan 0.000 0.502 421 A N 2.406 125.274 122.820 0.081 0.000 1.948 421 A HA -0.172 4.145 4.320 -0.005 0.000 0.220 421 A C 1.900 179.599 177.584 0.192 0.000 1.177 421 A CA 1.863 53.982 52.037 0.137 0.000 0.636 421 A CB -0.479 18.568 19.000 0.079 0.000 0.815 421 A HN 0.883 nan 8.150 nan 0.000 0.449 422 E N 0.960 121.238 120.200 0.130 0.000 2.049 422 E HA -0.256 4.091 4.350 -0.005 0.000 0.198 422 E C 1.212 177.897 176.600 0.141 0.000 1.007 422 E CA 1.611 58.080 56.400 0.114 0.000 0.809 422 E CB -0.932 28.816 29.700 0.080 0.000 0.749 422 E HN 0.619 nan 8.360 nan 0.000 0.450 423 D N 0.354 120.863 120.400 0.182 0.000 2.097 423 D HA -0.136 4.501 4.640 -0.005 0.000 0.197 423 D C 1.674 178.141 176.300 0.278 0.000 0.984 423 D CA 0.793 54.923 54.000 0.217 0.000 0.826 423 D CB -0.623 40.353 40.800 0.294 0.000 0.973 423 D HN 0.345 nan 8.370 nan 0.000 0.460 424 W N 2.230 123.641 121.300 0.185 0.000 2.318 424 W HA -0.278 4.379 4.660 -0.005 0.000 0.313 424 W C 2.090 178.683 176.519 0.123 0.000 1.221 424 W CA 1.494 58.952 57.345 0.189 0.000 1.266 424 W CB -0.123 29.387 29.460 0.083 0.000 1.150 424 W HN -0.079 nan 8.180 nan 0.000 0.496 425 K N 1.337 121.838 120.400 0.168 0.000 2.057 425 K HA -0.223 4.094 4.320 -0.005 0.000 0.206 425 K C 2.107 178.687 176.600 -0.034 0.000 1.050 425 K CA 2.374 58.692 56.287 0.052 0.000 0.935 425 K CB -0.641 31.937 32.500 0.130 0.000 0.715 425 K HN 0.195 nan 8.250 nan 0.000 0.439 426 K N -0.857 119.544 120.400 0.000 0.000 2.664 426 K HA 0.033 4.350 4.320 -0.005 0.000 0.193 426 K C 0.852 177.411 176.600 -0.069 0.000 1.028 426 K CA 0.918 57.192 56.287 -0.021 0.000 1.005 426 K CB -0.250 32.253 32.500 0.005 0.000 0.815 426 K HN 0.288 nan 8.250 nan 0.000 0.496 427 G N 1.753 110.469 108.800 -0.141 0.000 2.225 427 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.254 427 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.254 427 G C -0.133 174.654 174.900 -0.189 0.000 0.988 427 G CA 0.324 45.312 45.100 -0.186 0.000 0.625 427 G HN 0.744 nan 8.290 nan 0.000 0.527 428 D N 0.891 121.202 120.400 -0.148 0.000 2.372 428 D HA 0.510 5.147 4.640 -0.005 0.000 0.243 428 D C 0.925 177.097 176.300 -0.214 0.000 1.297 428 D CA 0.616 54.514 54.000 -0.171 0.000 0.958 428 D CB 0.022 40.714 40.800 -0.180 0.000 1.114 428 D HN 0.754 nan 8.370 nan 0.000 0.496 429 T N -4.005 110.381 114.554 -0.281 0.000 2.940 429 T HA 0.715 5.062 4.350 -0.005 0.000 0.288 429 T C -0.733 173.682 174.700 -0.475 0.000 1.045 429 T CA -0.945 61.035 62.100 -0.200 0.000 1.018 429 T CB 0.747 69.561 68.868 -0.090 0.000 1.151 429 T HN 0.338 nan 8.240 nan 0.000 0.529 430 F N -0.320 119.734 119.950 0.174 0.000 2.601 430 F HA 0.674 5.198 4.527 -0.005 0.000 0.309 430 F C 0.007 175.940 175.800 0.221 0.000 1.089 430 F CA -0.759 57.392 58.000 0.250 0.000 0.940 430 F CB 2.853 42.078 39.000 0.375 0.000 1.273 430 F HN 0.692 nan 8.300 nan 0.000 0.450 431 S N 0.470 116.393 115.700 0.371 0.000 2.548 431 S HA 0.480 4.947 4.470 -0.005 0.000 0.286 431 S C -1.591 172.960 174.600 -0.081 0.000 1.098 431 S CA -0.718 57.568 58.200 0.143 0.000 0.930 431 S CB 1.986 65.218 63.200 0.054 0.000 1.070 431 S HN 0.771 nan 8.310 nan 0.000 0.480 432 c N 5.004 123.427 118.600 -0.295 0.000 2.301 432 c HA 0.623 5.190 4.570 -0.005 0.000 0.313 432 c C -0.060 173.802 174.090 -0.379 0.000 1.121 432 c CA -0.614 55.293 56.329 -0.704 0.000 1.507 432 c CB -1.478 40.587 42.510 -0.742 0.000 1.975 432 c HN 0.950 nan 8.230 nan 0.000 0.425 433 M N 6.375 125.784 119.600 -0.319 0.000 2.188 433 M HA 0.597 5.074 4.480 -0.005 0.000 0.357 433 M C -1.100 175.148 176.300 -0.086 0.000 1.204 433 M CA 0.027 55.244 55.300 -0.138 0.000 1.095 433 M CB 0.916 33.452 32.600 -0.107 0.000 1.604 433 M HN 0.503 nan 8.290 nan 0.000 0.464 434 V N 3.807 123.726 119.914 0.010 0.000 2.715 434 V HA 0.778 4.895 4.120 -0.005 0.000 0.310 434 V C 0.325 176.464 176.094 0.076 0.000 1.054 434 V CA -0.817 61.484 62.300 0.003 0.000 0.928 434 V CB 1.843 33.609 31.823 -0.095 0.000 1.007 434 V HN 0.979 nan 8.190 nan 0.000 0.437 435 G N 1.043 109.809 108.800 -0.056 0.000 2.416 435 G HA2 0.653 4.610 3.960 -0.005 0.000 0.324 435 G HA3 0.653 4.610 3.960 -0.005 0.000 0.324 435 G C -1.465 173.293 174.900 -0.237 0.000 1.194 435 G CA -0.206 44.670 45.100 -0.374 0.000 0.922 435 G HN 0.835 nan 8.290 nan 0.000 0.467 436 H N -0.271 118.554 119.070 -0.409 0.000 3.094 436 H HA 0.176 4.728 4.556 -0.005 0.000 0.346 436 H C 0.970 176.164 175.328 -0.223 0.000 1.238 436 H CA -0.500 55.375 56.048 -0.289 0.000 1.209 436 H CB 1.698 31.300 29.762 -0.267 0.000 1.911 436 H HN 0.576 nan 8.280 nan 0.000 0.540 437 E N 2.139 121.927 120.200 -0.687 0.000 2.347 437 E HA 0.010 4.357 4.350 -0.005 0.000 0.196 437 E C 0.973 177.361 176.600 -0.354 0.000 1.008 437 E CA 0.877 57.017 56.400 -0.432 0.000 0.852 437 E CB 0.243 29.758 29.700 -0.309 0.000 0.783 437 E HN 0.431 nan 8.360 nan 0.000 0.505 438 A N 1.334 123.903 122.820 -0.419 0.000 2.132 438 A HA 0.182 4.499 4.320 -0.005 0.000 0.213 438 A C 1.163 178.743 177.584 -0.007 0.000 1.154 438 A CA -0.178 51.795 52.037 -0.106 0.000 0.753 438 A CB -0.113 18.937 19.000 0.084 0.000 0.826 438 A HN 0.161 nan 8.150 nan 0.000 0.469 439 L N 0.691 121.912 121.223 -0.004 0.000 2.369 439 L HA 0.151 4.488 4.340 -0.005 0.000 0.279 439 L C -1.435 175.422 176.870 -0.022 0.000 1.108 439 L CA -1.606 53.239 54.840 0.008 0.000 0.852 439 L CB 0.703 42.764 42.059 0.002 0.000 1.169 439 L HN 0.088 nan 8.230 nan 0.000 0.452 440 P HA -0.271 nan 4.420 nan 0.000 0.227 440 P C 0.973 178.272 177.300 -0.002 0.000 1.141 440 P CA 1.773 64.870 63.100 -0.004 0.000 0.964 440 P CB 0.106 31.812 31.700 0.011 0.000 0.784 441 L N -3.530 117.704 121.223 0.019 0.000 2.728 441 L HA 0.383 4.720 4.340 -0.005 0.000 0.235 441 L C 1.414 178.323 176.870 0.064 0.000 1.197 441 L CA 0.351 55.219 54.840 0.047 0.000 0.992 441 L CB -0.528 41.574 42.059 0.072 0.000 1.263 441 L HN 0.030 nan 8.230 nan 0.000 0.484 442 A N -1.103 121.695 122.820 -0.037 0.000 3.810 442 A HA -0.296 4.021 4.320 -0.005 0.000 0.245 442 A C 0.366 177.701 177.584 -0.416 0.000 0.706 442 A CA 1.655 53.567 52.037 -0.209 0.000 1.286 442 A CB -1.637 17.272 19.000 -0.152 0.000 1.169 442 A HN 0.342 nan 8.150 nan 0.000 0.691 443 F N -1.528 118.413 119.950 -0.015 0.000 2.679 443 F HA 0.732 5.255 4.527 -0.005 0.000 0.341 443 F C 0.546 176.331 175.800 -0.025 0.000 1.095 443 F CA 0.209 58.195 58.000 -0.024 0.000 1.004 443 F CB 2.159 41.141 39.000 -0.029 0.000 1.388 443 F HN 0.085 nan 8.300 nan 0.000 0.505 444 T N 0.280 114.958 114.554 0.207 0.000 2.932 444 T HA 0.359 4.706 4.350 -0.005 0.000 0.318 444 T C -1.689 173.037 174.700 0.043 0.000 1.265 444 T CA -0.878 61.271 62.100 0.082 0.000 1.036 444 T CB 2.130 71.016 68.868 0.030 0.000 1.209 444 T HN 0.539 nan 8.240 nan 0.000 0.484 445 Q N 1.347 121.154 119.800 0.012 0.000 2.337 445 Q HA 0.661 4.998 4.340 -0.005 0.000 0.270 445 Q C -1.564 174.427 176.000 -0.014 0.000 1.043 445 Q CA -0.931 54.861 55.803 -0.018 0.000 0.794 445 Q CB 1.532 30.260 28.738 -0.017 0.000 1.281 445 Q HN 0.405 nan 8.270 nan 0.000 0.446 446 K N 1.730 122.113 120.400 -0.027 0.000 2.376 446 K HA 0.504 4.821 4.320 -0.005 0.000 0.257 446 K C -1.570 175.048 176.600 0.031 0.000 0.939 446 K CA -0.167 56.122 56.287 0.003 0.000 0.809 446 K CB 1.960 34.456 32.500 -0.007 0.000 1.121 446 K HN 0.544 nan 8.250 nan 0.000 0.425 447 T N 4.296 118.887 114.554 0.061 0.000 2.856 447 T HA 0.586 4.933 4.350 -0.005 0.000 0.283 447 T C -0.476 174.308 174.700 0.141 0.000 1.008 447 T CA -0.643 61.517 62.100 0.100 0.000 0.997 447 T CB 0.824 69.733 68.868 0.068 0.000 0.992 447 T HN 0.541 nan 8.240 nan 0.000 0.454 448 I N 1.875 122.578 120.570 0.221 0.000 3.145 448 I HA 0.599 4.766 4.170 -0.005 0.000 0.313 448 I C -1.559 174.726 176.117 0.281 0.000 1.122 448 I CA -0.470 60.992 61.300 0.270 0.000 0.987 448 I CB 2.311 40.532 38.000 0.368 0.000 1.236 448 I HN 0.885 nan 8.210 nan 0.000 0.453 449 D N 2.121 122.636 120.400 0.191 0.000 2.890 449 D HA 0.125 4.762 4.640 -0.005 0.000 0.306 449 D C -0.980 175.127 176.300 -0.321 0.000 1.280 449 D CA -0.770 53.082 54.000 -0.247 0.000 0.742 449 D CB 0.864 41.543 40.800 -0.202 0.000 1.266 449 D HN 0.313 nan 8.370 nan 0.000 0.433 450 R N 0.000 120.095 120.500 -0.675 0.000 2.786 450 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 450 R CA 0.000 55.941 56.100 -0.264 0.000 0.921 450 R CB 0.000 30.108 30.300 -0.319 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535