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 3h15_1_A DATA FIRST_RESID 235 DATA SEQUENCE QYHVEKFSGL RIRKPRVSSS EMERKMNGRK LIRLAQLQNK IATEKLEEED DATA SEQUENCE WVTFGVIVKK ITPQSSNNGK TFSIWRLNDL KDLDKYISLF LFGDVHKEHW DATA SEQUENCE KTDQGTVIGL LNANPMKPKE GTDEVCLSVD NPQKVLLMGD AVDLGTCKAR DATA SEQUENCE KKNGDPCTQM VNLNDCEYCQ YHV 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 235 Q HA 0.000 nan 4.340 nan 0.000 0.214 235 Q C 0.000 176.038 176.000 0.063 0.000 1.003 235 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 235 Q CB 0.000 28.771 28.738 0.054 0.000 1.108 236 Y N -2.620 117.686 120.300 0.010 0.000 2.633 236 Y HA 0.719 5.270 4.550 0.001 0.000 0.339 236 Y C 0.001 175.940 175.900 0.065 0.000 1.045 236 Y CA -1.602 56.520 58.100 0.036 0.000 1.098 236 Y CB 0.108 38.587 38.460 0.032 0.000 1.296 236 Y HN 0.059 nan 8.280 nan 0.000 0.494 237 H N -0.103 119.073 119.070 0.176 0.000 3.098 237 H HA -0.149 4.407 4.556 0.001 0.000 0.301 237 H C -0.322 174.976 175.328 -0.050 0.000 0.965 237 H CA 0.692 56.775 56.048 0.057 0.000 1.274 237 H CB 0.307 30.125 29.762 0.093 0.000 1.110 237 H HN 0.723 nan 8.280 nan 0.000 0.625 238 V N 4.229 123.685 119.914 -0.763 0.000 3.032 238 V HA -0.059 4.061 4.120 0.001 0.000 0.307 238 V C 1.106 176.978 176.094 -0.370 0.000 1.097 238 V CA 0.371 62.350 62.300 -0.535 0.000 1.191 238 V CB 0.854 32.303 31.823 -0.624 0.000 0.964 238 V HN 0.696 nan 8.190 nan 0.000 0.494 239 E N 3.475 123.514 120.200 -0.269 0.000 2.259 239 E HA 0.113 4.464 4.350 0.001 0.000 0.281 239 E C 0.846 177.297 176.600 -0.248 0.000 1.027 239 E CA -0.289 55.980 56.400 -0.219 0.000 0.838 239 E CB 1.142 30.732 29.700 -0.182 0.000 1.066 239 E HN 0.645 nan 8.360 nan 0.000 0.401 240 K N 3.479 123.722 120.400 -0.261 0.000 2.044 240 K HA -0.191 4.130 4.320 0.001 0.000 0.210 240 K C 1.393 177.728 176.600 -0.441 0.000 1.049 240 K CA 1.604 57.657 56.287 -0.391 0.000 0.927 240 K CB -0.076 32.093 32.500 -0.552 0.000 0.713 240 K HN 0.407 nan 8.250 nan 0.000 0.443 241 F N 0.139 119.939 119.950 -0.251 0.000 2.335 241 F HA -0.036 4.492 4.527 0.001 0.000 0.296 241 F C 2.631 178.082 175.800 -0.583 0.000 1.091 241 F CA 1.144 58.949 58.000 -0.325 0.000 1.399 241 F CB -0.011 38.824 39.000 -0.275 0.000 1.067 241 F HN 0.156 nan 8.300 nan 0.000 0.520 242 S N -1.199 114.165 115.700 -0.561 0.000 2.492 242 S HA 0.319 4.790 4.470 0.001 0.000 0.218 242 S C 1.781 176.240 174.600 -0.235 0.000 1.016 242 S CA 0.430 58.295 58.200 -0.558 0.000 0.916 242 S CB 0.025 62.870 63.200 -0.591 0.000 0.791 242 S HN 0.486 nan 8.310 nan 0.000 0.513 243 G N 0.876 109.545 108.800 -0.218 0.000 2.160 243 G HA2 -0.178 3.783 3.960 0.001 0.000 0.251 243 G HA3 -0.178 3.783 3.960 0.001 0.000 0.251 243 G C -0.398 174.414 174.900 -0.146 0.000 1.008 243 G CA 0.466 45.468 45.100 -0.163 0.000 0.724 243 G HN 0.486 nan 8.290 nan 0.000 0.514 244 L N -0.044 121.081 121.223 -0.162 0.000 2.354 244 L HA 0.694 5.034 4.340 0.001 0.000 0.269 244 L C 0.797 177.579 176.870 -0.146 0.000 1.005 244 L CA -1.454 53.310 54.840 -0.128 0.000 0.819 244 L CB 1.759 43.757 42.059 -0.102 0.000 1.311 244 L HN 0.399 nan 8.230 nan 0.000 0.423 245 R N 2.490 122.918 120.500 -0.120 0.000 2.312 245 R HA 0.693 5.033 4.340 0.001 0.000 0.311 245 R C -1.164 175.070 176.300 -0.110 0.000 1.004 245 R CA -0.419 55.604 56.100 -0.128 0.000 0.902 245 R CB 0.764 31.008 30.300 -0.094 0.000 1.073 245 R HN 0.508 nan 8.270 nan 0.000 0.457 246 I N 3.409 123.898 120.570 -0.136 0.000 2.355 246 I HA 0.290 4.460 4.170 0.001 0.000 0.288 246 I C 0.374 176.420 176.117 -0.119 0.000 0.999 246 I CA -0.935 60.297 61.300 -0.114 0.000 1.163 246 I CB 1.706 39.641 38.000 -0.108 0.000 1.316 246 I HN 0.607 nan 8.210 nan 0.000 0.454 247 R N 6.921 127.372 120.500 -0.082 0.000 2.449 247 R HA 0.123 4.464 4.340 0.001 0.000 0.296 247 R C -0.287 175.976 176.300 -0.062 0.000 1.047 247 R CA -0.065 55.996 56.100 -0.065 0.000 1.018 247 R CB 0.254 30.531 30.300 -0.039 0.000 0.962 247 R HN 0.523 nan 8.270 nan 0.000 0.428 248 K N 2.600 122.964 120.400 -0.060 0.000 3.974 248 K HA -0.136 4.185 4.320 0.001 0.000 0.280 248 K C -2.363 174.206 176.600 -0.051 0.000 0.949 248 K CA 0.145 56.405 56.287 -0.045 0.000 0.817 248 K CB -0.976 31.507 32.500 -0.028 0.000 1.535 248 K HN 0.591 nan 8.250 nan 0.000 0.444 249 P HA -0.003 nan 4.420 nan 0.000 0.269 249 P C 0.185 177.466 177.300 -0.032 0.000 1.217 249 P CA -0.164 62.901 63.100 -0.059 0.000 0.783 249 P CB 0.661 32.313 31.700 -0.081 0.000 0.898 250 R N 0.590 121.079 120.500 -0.018 0.000 2.487 250 R HA 0.198 4.539 4.340 0.001 0.000 0.272 250 R C -0.464 175.840 176.300 0.006 0.000 0.928 250 R CA 0.223 56.321 56.100 -0.003 0.000 1.077 250 R CB 0.671 30.973 30.300 0.003 0.000 1.265 250 R HN 0.400 nan 8.270 nan 0.000 0.537 251 V N -0.259 119.659 119.914 0.007 0.000 2.525 251 V HA 0.473 4.594 4.120 0.001 0.000 0.299 251 V C -0.053 176.052 176.094 0.018 0.000 1.034 251 V CA -1.152 61.159 62.300 0.018 0.000 0.863 251 V CB 1.733 33.574 31.823 0.031 0.000 0.999 251 V HN 0.066 nan 8.190 nan 0.000 0.423 252 S N 2.763 118.475 115.700 0.020 0.000 2.558 252 S HA 0.029 4.499 4.470 0.001 0.000 0.291 252 S C 1.472 176.094 174.600 0.035 0.000 1.306 252 S CA 0.540 58.754 58.200 0.023 0.000 1.056 252 S CB 1.060 64.275 63.200 0.024 0.000 0.836 252 S HN 1.211 nan 8.310 nan 0.000 0.504 253 S N 2.434 118.153 115.700 0.032 0.000 2.359 253 S HA -0.195 4.276 4.470 0.001 0.000 0.224 253 S C 2.297 176.940 174.600 0.071 0.000 1.035 253 S CA 1.846 60.074 58.200 0.047 0.000 1.018 253 S CB -0.832 62.384 63.200 0.027 0.000 0.876 253 S HN 0.936 nan 8.310 nan 0.000 0.448 254 S N 0.849 116.581 115.700 0.053 0.000 2.353 254 S HA -0.154 4.317 4.470 0.001 0.000 0.222 254 S C 1.823 176.458 174.600 0.058 0.000 1.035 254 S CA 1.661 59.894 58.200 0.056 0.000 1.025 254 S CB -0.948 62.275 63.200 0.039 0.000 0.902 254 S HN 0.602 nan 8.310 nan 0.000 0.440 255 E N 0.321 120.548 120.200 0.045 0.000 2.265 255 E HA -0.016 4.335 4.350 0.001 0.000 0.196 255 E C 1.926 178.549 176.600 0.037 0.000 0.996 255 E CA 0.950 57.370 56.400 0.034 0.000 0.832 255 E CB -0.230 29.485 29.700 0.026 0.000 0.756 255 E HN 0.442 nan 8.360 nan 0.000 0.491 256 M N -0.389 119.252 119.600 0.069 0.000 2.160 256 M HA -0.047 4.434 4.480 0.001 0.000 0.264 256 M C 2.050 178.382 176.300 0.055 0.000 1.073 256 M CA 1.243 56.588 55.300 0.076 0.000 1.142 256 M CB -0.625 32.079 32.600 0.174 0.000 1.358 256 M HN 0.049 nan 8.290 nan 0.000 0.422 257 E N 0.152 120.462 120.200 0.183 0.000 2.160 257 E HA -0.171 4.180 4.350 0.001 0.000 0.195 257 E C 2.147 178.784 176.600 0.062 0.000 0.991 257 E CA 1.142 57.667 56.400 0.208 0.000 0.810 257 E CB -0.033 29.789 29.700 0.205 0.000 0.742 257 E HN 0.173 nan 8.360 nan 0.000 0.466 258 R N 0.327 120.849 120.500 0.037 0.000 2.061 258 R HA -0.136 4.204 4.340 0.001 0.000 0.230 258 R C 2.149 178.434 176.300 -0.025 0.000 1.140 258 R CA 1.811 57.918 56.100 0.011 0.000 0.940 258 R CB -0.241 30.067 30.300 0.014 0.000 0.839 258 R HN -0.012 nan 8.270 nan 0.000 0.429 259 K N 0.053 120.425 120.400 -0.045 0.000 2.097 259 K HA -0.117 4.204 4.320 0.001 0.000 0.206 259 K C 1.932 178.454 176.600 -0.128 0.000 1.049 259 K CA 1.401 57.642 56.287 -0.077 0.000 0.933 259 K CB -0.158 32.298 32.500 -0.073 0.000 0.717 259 K HN -0.001 nan 8.250 nan 0.000 0.442 260 M N 1.274 120.754 119.600 -0.200 0.000 2.476 260 M HA -0.014 4.466 4.480 0.001 0.000 0.262 260 M C 0.049 176.261 176.300 -0.145 0.000 1.079 260 M CA 0.462 55.573 55.300 -0.315 0.000 1.104 260 M CB -0.377 31.727 32.600 -0.827 0.000 1.409 260 M HN 0.091 nan 8.290 nan 0.000 0.467 261 N N 0.406 119.067 118.700 -0.067 0.000 2.447 261 N HA 0.068 4.809 4.740 0.001 0.000 0.263 261 N C 0.863 176.367 175.510 -0.010 0.000 1.226 261 N CA 1.281 54.326 53.050 -0.009 0.000 0.906 261 N CB 0.254 38.745 38.487 0.007 0.000 1.060 261 N HN 0.562 nan 8.380 nan 0.000 0.468 262 G N 2.934 111.742 108.800 0.013 0.000 2.184 262 G HA2 -0.266 3.695 3.960 0.001 0.000 0.264 262 G HA3 -0.266 3.695 3.960 0.001 0.000 0.264 262 G C 0.159 175.067 174.900 0.014 0.000 0.975 262 G CA 0.052 45.161 45.100 0.016 0.000 0.642 262 G HN 0.644 nan 8.290 nan 0.000 0.536 263 R N -0.103 120.399 120.500 0.003 0.000 2.643 263 R HA 0.578 4.919 4.340 0.001 0.000 0.272 263 R C 0.006 176.335 176.300 0.049 0.000 0.995 263 R CA -0.781 55.323 56.100 0.007 0.000 1.032 263 R CB 1.180 31.451 30.300 -0.049 0.000 1.126 263 R HN 0.152 nan 8.270 nan 0.000 0.505 264 K N 2.180 122.633 120.400 0.088 0.000 2.234 264 K HA 0.208 4.529 4.320 0.001 0.000 0.277 264 K C -0.494 176.194 176.600 0.148 0.000 1.038 264 K CA -0.378 55.980 56.287 0.118 0.000 0.888 264 K CB 0.780 33.355 32.500 0.124 0.000 1.091 264 K HN 0.447 nan 8.250 nan 0.000 0.467 265 L N 7.130 128.443 121.223 0.150 0.000 2.407 265 L HA 0.245 4.586 4.340 0.001 0.000 0.282 265 L C -0.724 176.245 176.870 0.165 0.000 1.110 265 L CA -0.187 54.766 54.840 0.188 0.000 0.863 265 L CB 0.223 42.438 42.059 0.260 0.000 1.207 265 L HN 0.633 nan 8.230 nan 0.000 0.454 266 I N 5.705 126.378 120.570 0.172 0.000 2.330 266 I HA 0.308 4.478 4.170 0.001 0.000 0.289 266 I C 0.062 176.244 176.117 0.107 0.000 1.001 266 I CA -0.853 60.506 61.300 0.097 0.000 1.193 266 I CB 1.001 39.002 38.000 0.002 0.000 1.345 266 I HN 0.492 nan 8.210 nan 0.000 0.461 267 R N 5.011 125.563 120.500 0.088 0.000 2.623 267 R HA 0.055 4.396 4.340 0.001 0.000 0.271 267 R C 1.224 177.557 176.300 0.055 0.000 1.043 267 R CA -0.165 55.991 56.100 0.093 0.000 1.083 267 R CB 0.605 30.947 30.300 0.069 0.000 0.974 267 R HN 0.709 nan 8.270 nan 0.000 0.436 268 L N 2.494 123.762 121.223 0.075 0.000 2.089 268 L HA -0.293 4.048 4.340 0.001 0.000 0.213 268 L C 1.916 178.797 176.870 0.019 0.000 1.079 268 L CA 2.237 57.111 54.840 0.056 0.000 0.758 268 L CB -0.258 41.843 42.059 0.071 0.000 0.891 268 L HN 0.802 nan 8.230 nan 0.000 0.433 269 A N -1.176 121.651 122.820 0.012 0.000 2.121 269 A HA -0.194 4.126 4.320 0.001 0.000 0.218 269 A C 1.992 179.567 177.584 -0.014 0.000 1.154 269 A CA 1.438 53.475 52.037 -0.000 0.000 0.679 269 A CB -0.320 18.678 19.000 -0.003 0.000 0.795 269 A HN 0.639 nan 8.150 nan 0.000 0.458 270 Q N -0.602 119.182 119.800 -0.026 0.000 2.425 270 Q HA 0.267 4.608 4.340 0.001 0.000 0.204 270 Q C 1.628 177.570 176.000 -0.096 0.000 0.933 270 Q CA 0.133 55.906 55.803 -0.051 0.000 0.939 270 Q CB -0.080 28.629 28.738 -0.047 0.000 1.044 270 Q HN 0.675 nan 8.270 nan 0.000 0.513 271 L N 0.106 121.265 121.223 -0.107 0.000 2.005 271 L HA -0.246 4.094 4.340 0.001 0.000 0.207 271 L C 2.544 179.341 176.870 -0.121 0.000 1.072 271 L CA 1.651 56.387 54.840 -0.173 0.000 0.744 271 L CB -0.493 41.475 42.059 -0.152 0.000 0.895 271 L HN 0.339 nan 8.230 nan 0.000 0.433 272 Q N 0.935 120.698 119.800 -0.062 0.000 2.062 272 Q HA -0.326 4.015 4.340 0.001 0.000 0.209 272 Q C 1.887 177.856 176.000 -0.051 0.000 0.996 272 Q CA 2.709 58.488 55.803 -0.040 0.000 0.859 272 Q CB -0.273 28.459 28.738 -0.011 0.000 0.920 272 Q HN 0.473 nan 8.270 nan 0.000 0.415 273 N N -0.739 117.930 118.700 -0.052 0.000 2.166 273 N HA -0.151 4.590 4.740 0.001 0.000 0.186 273 N C 1.386 176.854 175.510 -0.069 0.000 1.019 273 N CA 1.426 54.446 53.050 -0.050 0.000 0.856 273 N CB 0.106 38.569 38.487 -0.040 0.000 0.993 273 N HN 0.214 nan 8.380 nan 0.000 0.426 274 K N -0.049 120.289 120.400 -0.103 0.000 2.211 274 K HA -0.045 4.275 4.320 0.001 0.000 0.203 274 K C 1.799 178.326 176.600 -0.122 0.000 1.050 274 K CA 0.843 57.053 56.287 -0.128 0.000 0.945 274 K CB 0.008 32.388 32.500 -0.200 0.000 0.732 274 K HN 0.377 nan 8.250 nan 0.000 0.451 275 I N 0.984 121.484 120.570 -0.118 0.000 2.333 275 I HA -0.183 3.988 4.170 0.001 0.000 0.246 275 I C 2.553 178.636 176.117 -0.057 0.000 1.106 275 I CA 0.754 62.001 61.300 -0.088 0.000 1.411 275 I CB -0.342 37.611 38.000 -0.078 0.000 1.082 275 I HN 0.047 nan 8.210 nan 0.000 0.420 276 A N 0.967 123.757 122.820 -0.050 0.000 1.858 276 A HA -0.226 4.095 4.320 0.001 0.000 0.216 276 A C 2.349 179.913 177.584 -0.033 0.000 1.190 276 A CA 2.405 54.421 52.037 -0.034 0.000 0.617 276 A CB -1.367 17.617 19.000 -0.028 0.000 0.827 276 A HN 0.490 nan 8.150 nan 0.000 0.443 277 T N -2.242 112.289 114.554 -0.038 0.000 3.228 277 T HA 0.066 4.417 4.350 0.001 0.000 0.261 277 T C 0.463 175.143 174.700 -0.034 0.000 1.171 277 T CA 0.964 63.044 62.100 -0.033 0.000 1.056 277 T CB -0.611 68.236 68.868 -0.034 0.000 0.938 277 T HN 0.628 nan 8.240 nan 0.000 0.539 278 E N 1.588 121.765 120.200 -0.039 0.000 2.210 278 E HA -0.218 4.133 4.350 0.001 0.000 0.201 278 E C -0.163 176.417 176.600 -0.033 0.000 1.339 278 E CA 0.775 57.154 56.400 -0.034 0.000 0.699 278 E CB -1.196 28.490 29.700 -0.023 0.000 1.126 278 E HN 0.950 nan 8.360 nan 0.000 0.355 279 K N 0.140 120.511 120.400 -0.048 0.000 3.413 279 K HA 0.188 4.509 4.320 0.001 0.000 0.180 279 K C 0.248 176.806 176.600 -0.070 0.000 1.038 279 K CA -0.457 55.804 56.287 -0.043 0.000 0.864 279 K CB 0.193 32.673 32.500 -0.034 0.000 0.739 279 K HN 0.141 nan 8.250 nan 0.000 0.477 280 L N 0.594 121.761 121.223 -0.093 0.000 2.425 280 L HA 0.228 4.569 4.340 0.001 0.000 0.215 280 L C 2.216 179.066 176.870 -0.034 0.000 1.065 280 L CA 1.203 55.939 54.840 -0.172 0.000 0.842 280 L CB 0.347 42.232 42.059 -0.291 0.000 1.033 280 L HN 0.367 nan 8.230 nan 0.000 0.474 281 E N 0.806 121.021 120.200 0.025 0.000 2.097 281 E HA -0.288 4.063 4.350 0.001 0.000 0.196 281 E C 1.881 178.540 176.600 0.098 0.000 1.000 281 E CA 1.859 58.313 56.400 0.090 0.000 0.804 281 E CB -0.207 29.524 29.700 0.053 0.000 0.740 281 E HN 0.700 nan 8.360 nan 0.000 0.454 282 E N 0.076 120.311 120.200 0.058 0.000 2.516 282 E HA -0.089 4.262 4.350 0.001 0.000 0.199 282 E C -0.272 176.374 176.600 0.076 0.000 1.069 282 E CA 0.389 56.821 56.400 0.053 0.000 0.876 282 E CB 0.018 29.735 29.700 0.028 0.000 0.843 282 E HN 0.134 nan 8.360 nan 0.000 0.530 283 E N 1.768 122.041 120.200 0.121 0.000 2.231 283 E HA 0.137 4.488 4.350 0.001 0.000 0.277 283 E C -0.977 175.784 176.600 0.268 0.000 0.999 283 E CA -0.513 55.992 56.400 0.174 0.000 0.827 283 E CB 1.381 31.172 29.700 0.152 0.000 1.101 283 E HN 0.032 nan 8.360 nan 0.000 0.393 284 D N 4.235 124.735 120.400 0.168 0.000 2.522 284 D HA 0.073 4.713 4.640 0.001 0.000 0.218 284 D C -0.676 175.685 176.300 0.102 0.000 1.149 284 D CA -0.476 53.575 54.000 0.086 0.000 0.981 284 D CB 0.022 40.838 40.800 0.027 0.000 1.041 284 D HN 0.304 nan 8.370 nan 0.000 0.518 285 W N 2.534 123.807 121.300 -0.044 0.000 2.647 285 W HA 0.707 5.369 4.660 0.002 0.000 0.353 285 W C -1.558 174.901 176.519 -0.101 0.000 1.080 285 W CA -1.108 56.202 57.345 -0.057 0.000 1.208 285 W CB 0.255 29.690 29.460 -0.043 0.000 1.396 285 W HN -0.153 nan 8.180 nan 0.000 0.573 286 V N 1.669 121.619 119.914 0.059 0.000 2.789 286 V HA 0.614 4.734 4.120 0.001 0.000 0.311 286 V C -0.331 175.717 176.094 -0.078 0.000 1.073 286 V CA -0.459 61.713 62.300 -0.214 0.000 0.921 286 V CB 1.646 33.277 31.823 -0.320 0.000 1.009 286 V HN 0.748 nan 8.190 nan 0.000 0.426 287 T N 2.995 117.386 114.554 -0.271 0.000 2.865 287 T HA 0.820 5.171 4.350 0.001 0.000 0.294 287 T C -1.993 172.384 174.700 -0.537 0.000 1.119 287 T CA -0.260 61.738 62.100 -0.170 0.000 1.007 287 T CB 1.348 70.352 68.868 0.227 0.000 1.225 287 T HN 0.302 nan 8.240 nan 0.000 0.515 288 F N 0.548 120.560 119.950 0.104 0.000 2.561 288 F HA 0.721 5.249 4.527 0.001 0.000 0.313 288 F C 0.632 176.468 175.800 0.060 0.000 1.126 288 F CA -0.482 57.559 58.000 0.067 0.000 0.918 288 F CB 2.553 41.587 39.000 0.057 0.000 1.199 288 F HN 0.770 nan 8.300 nan 0.000 0.444 289 G N 1.223 110.161 108.800 0.231 0.000 2.660 289 G HA2 0.630 4.591 3.960 0.001 0.000 0.294 289 G HA3 0.630 4.591 3.960 0.001 0.000 0.294 289 G C -2.112 172.849 174.900 0.103 0.000 1.369 289 G CA -0.846 44.342 45.100 0.146 0.000 0.912 289 G HN 0.433 nan 8.290 nan 0.000 0.479 290 V N 1.417 121.364 119.914 0.055 0.000 2.427 290 V HA 0.325 4.446 4.120 0.001 0.000 0.286 290 V C 0.393 176.481 176.094 -0.010 0.000 1.034 290 V CA -0.596 61.708 62.300 0.007 0.000 0.893 290 V CB 1.594 33.411 31.823 -0.009 0.000 0.982 290 V HN 0.610 nan 8.190 nan 0.000 0.452 291 I N 4.926 125.436 120.570 -0.099 0.000 2.460 291 I HA 0.012 4.183 4.170 0.001 0.000 0.297 291 I C 1.151 177.203 176.117 -0.109 0.000 1.139 291 I CA 0.302 61.497 61.300 -0.176 0.000 1.340 291 I CB 0.690 38.396 38.000 -0.490 0.000 1.444 291 I HN 0.430 nan 8.210 nan 0.000 0.557 292 V N 5.675 125.586 119.914 -0.005 0.000 2.788 292 V HA -0.002 4.119 4.120 0.001 0.000 0.251 292 V C 0.850 176.948 176.094 0.007 0.000 1.068 292 V CA 1.284 63.605 62.300 0.034 0.000 1.090 292 V CB -0.305 31.610 31.823 0.154 0.000 0.710 292 V HN 0.688 nan 8.190 nan 0.000 0.467 293 K N 0.351 120.749 120.400 -0.004 0.000 2.557 293 K HA 0.372 4.693 4.320 0.001 0.000 0.261 293 K C -1.510 175.092 176.600 0.004 0.000 0.932 293 K CA -0.642 55.640 56.287 -0.008 0.000 0.829 293 K CB 1.730 34.238 32.500 0.014 0.000 1.358 293 K HN 0.021 nan 8.250 nan 0.000 0.430 294 K N 3.993 124.396 120.400 0.004 0.000 2.323 294 K HA 0.435 4.756 4.320 0.001 0.000 0.259 294 K C -0.759 175.903 176.600 0.105 0.000 0.947 294 K CA -0.876 55.474 56.287 0.105 0.000 0.819 294 K CB 1.367 33.907 32.500 0.067 0.000 1.109 294 K HN 0.311 nan 8.250 nan 0.000 0.429 295 I N 1.206 121.844 120.570 0.113 0.000 2.441 295 I HA 0.145 4.316 4.170 0.001 0.000 0.295 295 I C 0.531 176.644 176.117 -0.007 0.000 0.994 295 I CA -0.300 61.016 61.300 0.026 0.000 1.144 295 I CB 2.060 40.044 38.000 -0.025 0.000 1.314 295 I HN 0.492 nan 8.210 nan 0.000 0.445 296 T N 6.407 120.939 114.554 -0.037 0.000 3.401 296 T HA 0.462 4.813 4.350 0.001 0.000 0.341 296 T C -2.098 172.456 174.700 -0.243 0.000 1.674 296 T CA -1.342 60.689 62.100 -0.115 0.000 1.600 296 T CB -0.235 68.673 68.868 0.067 0.000 0.974 296 T HN 0.416 nan 8.240 nan 0.000 0.672 297 P HA 0.383 nan 4.420 nan 0.000 0.318 297 P C -0.720 176.389 177.300 -0.320 0.000 1.309 297 P CA -0.512 62.415 63.100 -0.287 0.000 0.736 297 P CB 0.658 32.237 31.700 -0.201 0.000 1.440 298 Q N -0.702 119.021 119.800 -0.128 0.000 2.257 298 Q HA 0.466 4.807 4.340 0.001 0.000 0.255 298 Q C -0.013 176.035 176.000 0.080 0.000 0.920 298 Q CA -0.157 55.620 55.803 -0.044 0.000 0.927 298 Q CB 1.719 30.460 28.738 0.004 0.000 1.229 298 Q HN 0.403 nan 8.270 nan 0.000 0.433 299 S N -0.119 115.626 115.700 0.075 0.000 5.689 299 S HA 0.021 4.492 4.470 0.001 0.000 0.127 299 S C 0.114 174.754 174.600 0.066 0.000 1.086 299 S CA 0.287 58.577 58.200 0.150 0.000 1.406 299 S CB 0.068 63.475 63.200 0.344 0.000 2.070 299 S HN 0.586 nan 8.310 nan 0.000 0.631 300 S N 1.759 117.486 115.700 0.047 0.000 3.225 300 S HA -0.212 4.258 4.470 0.001 0.000 0.308 300 S C -0.221 174.389 174.600 0.016 0.000 1.270 300 S CA 0.838 59.044 58.200 0.010 0.000 1.011 300 S CB -2.071 61.123 63.200 -0.009 0.000 1.138 300 S HN 0.666 nan 8.310 nan 0.000 0.661 301 N N 2.811 121.531 118.700 0.034 0.000 2.383 301 N HA 0.150 4.891 4.740 0.001 0.000 0.295 301 N C 0.894 176.400 175.510 -0.006 0.000 1.281 301 N CA 0.208 53.265 53.050 0.013 0.000 1.048 301 N CB -0.053 38.441 38.487 0.012 0.000 1.455 301 N HN 0.393 nan 8.380 nan 0.000 0.488 302 N N -0.031 118.663 118.700 -0.009 0.000 2.920 302 N HA -0.156 4.584 4.740 0.001 0.000 0.199 302 N C 0.602 176.102 175.510 -0.015 0.000 0.997 302 N CA 1.549 54.590 53.050 -0.016 0.000 1.034 302 N CB -0.994 37.477 38.487 -0.026 0.000 0.977 302 N HN 0.604 nan 8.380 nan 0.000 0.579 303 G N -0.837 107.956 108.800 -0.012 0.000 2.477 303 G HA2 0.470 4.431 3.960 0.001 0.000 0.197 303 G HA3 0.470 4.431 3.960 0.001 0.000 0.197 303 G C -0.656 174.236 174.900 -0.014 0.000 1.860 303 G CA 0.539 45.632 45.100 -0.012 0.000 0.714 303 G HN 0.161 nan 8.290 nan 0.000 0.782 304 K N 0.404 120.792 120.400 -0.020 0.000 1.998 304 K HA 0.145 4.466 4.320 0.001 0.000 0.363 304 K C -1.259 175.336 176.600 -0.009 0.000 1.836 304 K CA -0.179 56.103 56.287 -0.008 0.000 1.028 304 K CB -0.164 32.340 32.500 0.007 0.000 1.377 304 K HN 0.586 nan 8.250 nan 0.000 0.425 305 T N 2.028 116.515 114.554 -0.112 0.000 2.929 305 T HA 0.882 5.233 4.350 0.001 0.000 0.284 305 T C -0.502 173.946 174.700 -0.420 0.000 1.014 305 T CA -0.468 61.474 62.100 -0.264 0.000 1.051 305 T CB 0.456 69.076 68.868 -0.413 0.000 1.028 305 T HN 0.297 nan 8.240 nan 0.000 0.485 306 F N 0.890 120.498 119.950 -0.570 0.000 2.664 306 F HA 0.846 5.373 4.527 0.001 0.000 0.317 306 F C -0.685 174.865 175.800 -0.417 0.000 1.108 306 F CA -0.969 56.704 58.000 -0.544 0.000 0.957 306 F CB 1.216 40.181 39.000 -0.057 0.000 1.365 306 F HN 0.629 nan 8.300 nan 0.000 0.475 307 S N 0.942 116.531 115.700 -0.186 0.000 2.651 307 S HA 0.858 5.329 4.470 0.001 0.000 0.279 307 S C -1.496 172.960 174.600 -0.241 0.000 1.148 307 S CA -0.817 57.267 58.200 -0.192 0.000 0.837 307 S CB 1.893 65.200 63.200 0.179 0.000 1.138 307 S HN 0.822 nan 8.310 nan 0.000 0.478 308 I N 0.986 121.418 120.570 -0.230 0.000 2.582 308 I HA 0.490 4.660 4.170 0.001 0.000 0.292 308 I C -1.495 174.673 176.117 0.084 0.000 1.066 308 I CA -0.510 60.587 61.300 -0.338 0.000 1.053 308 I CB 1.944 39.667 38.000 -0.461 0.000 1.241 308 I HN 0.601 nan 8.210 nan 0.000 0.421 309 W N 3.994 125.220 121.300 -0.123 0.000 2.656 309 W HA 0.528 5.189 4.660 0.001 0.000 0.327 309 W C -0.159 176.360 176.519 -0.001 0.000 1.041 309 W CA -1.190 56.133 57.345 -0.036 0.000 1.229 309 W CB 1.301 30.758 29.460 -0.005 0.000 1.397 309 W HN 0.270 nan 8.180 nan 0.000 0.479 310 R N 2.469 123.106 120.500 0.228 0.000 2.234 310 R HA 0.553 4.894 4.340 0.001 0.000 0.324 310 R C -0.360 176.077 176.300 0.228 0.000 1.054 310 R CA -0.098 56.121 56.100 0.199 0.000 0.912 310 R CB 0.398 30.773 30.300 0.125 0.000 1.030 310 R HN 0.370 nan 8.270 nan 0.000 0.455 311 L N 2.711 124.089 121.223 0.258 0.000 2.346 311 L HA 0.562 4.903 4.340 0.001 0.000 0.274 311 L C -0.176 176.787 176.870 0.154 0.000 1.007 311 L CA -0.864 54.094 54.840 0.198 0.000 0.818 311 L CB 1.864 44.035 42.059 0.186 0.000 1.284 311 L HN 0.593 nan 8.230 nan 0.000 0.424 312 N N 1.037 119.766 118.700 0.049 0.000 2.264 312 N HA 0.129 4.870 4.740 0.001 0.000 0.288 312 N C -0.830 174.653 175.510 -0.045 0.000 1.094 312 N CA -0.363 52.620 53.050 -0.112 0.000 0.817 312 N CB 2.660 40.969 38.487 -0.297 0.000 1.604 312 N HN 0.719 nan 8.380 nan 0.000 0.473 313 D N 3.273 123.642 120.400 -0.051 0.000 2.339 313 D HA 0.090 4.730 4.640 0.001 0.000 0.217 313 D C 1.172 177.457 176.300 -0.025 0.000 1.050 313 D CA 0.012 54.013 54.000 0.001 0.000 0.856 313 D CB -0.124 40.698 40.800 0.037 0.000 0.922 313 D HN 0.611 nan 8.370 nan 0.000 0.518 314 L N -1.544 119.644 121.223 -0.058 0.000 4.739 314 L HA -0.305 4.036 4.340 0.001 0.000 0.437 314 L C 1.167 178.008 176.870 -0.048 0.000 1.117 314 L CA 1.007 55.814 54.840 -0.054 0.000 0.970 314 L CB -1.009 41.026 42.059 -0.040 0.000 1.965 314 L HN 0.165 nan 8.230 nan 0.000 0.872 315 K N -0.365 120.008 120.400 -0.045 0.000 2.273 315 K HA 0.208 4.528 4.320 0.001 0.000 0.206 315 K C 0.579 177.152 176.600 -0.044 0.000 1.072 315 K CA 0.676 56.942 56.287 -0.036 0.000 0.953 315 K CB 0.203 32.692 32.500 -0.020 0.000 1.043 315 K HN 0.191 nan 8.250 nan 0.000 0.477 316 D N 2.607 122.975 120.400 -0.053 0.000 2.564 316 D HA 0.126 4.767 4.640 0.001 0.000 0.226 316 D C 0.967 177.197 176.300 -0.116 0.000 1.149 316 D CA -0.008 53.952 54.000 -0.066 0.000 0.994 316 D CB 0.445 41.216 40.800 -0.050 0.000 1.029 316 D HN 0.005 nan 8.370 nan 0.000 0.517 317 L N 0.869 122.027 121.223 -0.109 0.000 2.651 317 L HA -0.183 4.158 4.340 0.001 0.000 0.236 317 L C 1.550 178.323 176.870 -0.162 0.000 1.173 317 L CA 0.868 55.622 54.840 -0.143 0.000 0.843 317 L CB -0.377 41.638 42.059 -0.073 0.000 0.964 317 L HN 0.147 nan 8.230 nan 0.000 0.454 318 D N -2.017 118.317 120.400 -0.109 0.000 2.355 318 D HA -0.012 4.628 4.640 0.001 0.000 0.206 318 D C 0.566 176.849 176.300 -0.029 0.000 1.010 318 D CA 0.244 54.234 54.000 -0.015 0.000 0.875 318 D CB 0.069 40.887 40.800 0.031 0.000 0.966 318 D HN -0.033 nan 8.370 nan 0.000 0.512 319 K N 0.677 120.995 120.400 -0.137 0.000 2.227 319 K HA 0.349 4.670 4.320 0.001 0.000 0.280 319 K C -0.956 175.529 176.600 -0.193 0.000 1.041 319 K CA -0.566 55.680 56.287 -0.068 0.000 0.905 319 K CB 0.619 33.099 32.500 -0.033 0.000 1.068 319 K HN 0.128 nan 8.250 nan 0.000 0.470 320 Y N 1.894 122.225 120.300 0.053 0.000 2.499 320 Y HA 0.534 5.085 4.550 0.001 0.000 0.347 320 Y C 0.531 176.476 175.900 0.075 0.000 0.987 320 Y CA -1.123 57.016 58.100 0.064 0.000 1.044 320 Y CB 1.829 40.327 38.460 0.063 0.000 1.245 320 Y HN 0.465 nan 8.280 nan 0.000 0.461 321 I N -1.526 119.198 120.570 0.255 0.000 2.934 321 I HA 0.781 4.952 4.170 0.001 0.000 0.306 321 I C -1.204 175.048 176.117 0.225 0.000 1.110 321 I CA -0.839 60.586 61.300 0.208 0.000 1.019 321 I CB 2.583 40.682 38.000 0.166 0.000 1.227 321 I HN 0.406 nan 8.210 nan 0.000 0.434 322 S N 4.306 120.142 115.700 0.226 0.000 2.456 322 S HA 0.560 5.031 4.470 0.001 0.000 0.316 322 S C -0.645 174.123 174.600 0.281 0.000 1.089 322 S CA -0.487 57.857 58.200 0.241 0.000 1.101 322 S CB 1.303 64.677 63.200 0.290 0.000 0.995 322 S HN 0.525 nan 8.310 nan 0.000 0.468 323 L N 4.558 125.897 121.223 0.195 0.000 2.265 323 L HA 0.584 4.924 4.340 0.001 0.000 0.289 323 L C -1.466 175.380 176.870 -0.040 0.000 1.033 323 L CA -0.272 54.650 54.840 0.136 0.000 0.814 323 L CB -0.126 41.986 42.059 0.088 0.000 1.203 323 L HN 0.452 nan 8.230 nan 0.000 0.423 324 F N 5.945 125.783 119.950 -0.186 0.000 2.424 324 F HA 0.418 4.945 4.527 0.001 0.000 0.356 324 F C -0.264 175.164 175.800 -0.620 0.000 1.110 324 F CA -0.284 57.463 58.000 -0.421 0.000 1.161 324 F CB 0.862 39.572 39.000 -0.482 0.000 1.115 324 F HN 0.241 nan 8.300 nan 0.000 0.507 325 L N 5.481 126.379 121.223 -0.542 0.000 2.265 325 L HA 0.465 4.805 4.340 0.001 0.000 0.289 325 L C -0.607 176.045 176.870 -0.364 0.000 1.033 325 L CA -0.077 54.522 54.840 -0.401 0.000 0.814 325 L CB 0.270 42.113 42.059 -0.359 0.000 1.203 325 L HN 0.375 nan 8.230 nan 0.000 0.423 326 F N 0.238 120.251 119.950 0.105 0.000 2.594 326 F HA 0.710 5.238 4.527 0.001 0.000 0.335 326 F C 1.499 177.349 175.800 0.082 0.000 1.058 326 F CA -0.275 57.776 58.000 0.084 0.000 0.981 326 F CB 1.201 40.212 39.000 0.019 0.000 1.289 326 F HN 0.656 nan 8.300 nan 0.000 0.490 327 G N 1.263 110.227 108.800 0.274 0.000 2.674 327 G HA2 -0.477 3.484 3.960 0.001 0.000 0.375 327 G HA3 -0.477 3.484 3.960 0.001 0.000 0.375 327 G C 0.932 175.924 174.900 0.152 0.000 1.175 327 G CA 1.515 46.711 45.100 0.160 0.000 0.925 327 G HN 0.720 nan 8.290 nan 0.000 0.606 328 D N -0.263 120.203 120.400 0.112 0.000 2.154 328 D HA -0.114 4.527 4.640 0.001 0.000 0.190 328 D C 2.723 179.077 176.300 0.090 0.000 1.003 328 D CA 2.171 56.221 54.000 0.083 0.000 0.849 328 D CB -0.491 40.346 40.800 0.063 0.000 0.942 328 D HN 0.299 nan 8.370 nan 0.000 0.446 329 V N 0.154 120.139 119.914 0.118 0.000 2.343 329 V HA -0.239 3.882 4.120 0.001 0.000 0.247 329 V C 2.321 178.499 176.094 0.140 0.000 1.051 329 V CA 1.903 64.282 62.300 0.131 0.000 1.036 329 V CB -0.743 31.146 31.823 0.110 0.000 0.654 329 V HN 0.413 nan 8.190 nan 0.000 0.451 330 H N 1.111 120.211 119.070 0.050 0.000 2.253 330 H HA -0.232 4.325 4.556 0.001 0.000 0.296 330 H C 2.455 177.891 175.328 0.179 0.000 1.074 330 H CA 2.421 58.505 56.048 0.059 0.000 1.263 330 H CB -0.019 29.721 29.762 -0.036 0.000 1.363 330 H HN 0.257 nan 8.280 nan 0.000 0.489 331 K N 0.327 120.822 120.400 0.159 0.000 2.163 331 K HA -0.248 4.073 4.320 0.001 0.000 0.210 331 K C 2.260 178.954 176.600 0.155 0.000 1.048 331 K CA 2.248 58.625 56.287 0.150 0.000 0.928 331 K CB -0.099 32.469 32.500 0.114 0.000 0.716 331 K HN 0.362 nan 8.250 nan 0.000 0.459 332 E N -1.436 118.781 120.200 0.028 0.000 2.140 332 E HA -0.061 4.290 4.350 0.001 0.000 0.191 332 E C 1.098 177.546 176.600 -0.252 0.000 0.973 332 E CA 1.093 57.384 56.400 -0.181 0.000 0.829 332 E CB 0.225 29.693 29.700 -0.387 0.000 0.781 332 E HN 0.412 nan 8.360 nan 0.000 0.466 333 H N -1.222 117.921 119.070 0.121 0.000 2.893 333 H HA 0.054 4.611 4.556 0.001 0.000 0.270 333 H C 1.033 176.520 175.328 0.265 0.000 1.095 333 H CA 0.401 56.549 56.048 0.167 0.000 1.186 333 H CB -0.193 29.681 29.762 0.186 0.000 1.562 333 H HN 0.430 nan 8.280 nan 0.000 0.536 334 W N 2.434 123.747 121.300 0.022 0.000 2.525 334 W HA -0.001 4.659 4.660 0.001 0.000 0.259 334 W C 0.327 176.921 176.519 0.125 0.000 1.253 334 W CA 0.268 57.623 57.345 0.017 0.000 1.262 334 W CB -0.437 28.654 29.460 -0.615 0.000 1.122 334 W HN -0.006 nan 8.180 nan 0.000 0.607 335 K N 1.138 121.173 120.400 -0.610 0.000 2.437 335 K HA 0.086 4.407 4.320 0.001 0.000 0.198 335 K C 0.530 176.977 176.600 -0.254 0.000 1.024 335 K CA 0.176 56.083 56.287 -0.633 0.000 1.148 335 K CB 0.062 32.092 32.500 -0.784 0.000 0.860 335 K HN -0.185 nan 8.250 nan 0.000 0.515 336 T N 2.281 116.792 114.554 -0.071 0.000 2.940 336 T HA -0.008 4.343 4.350 0.001 0.000 0.309 336 T C -0.126 174.440 174.700 -0.223 0.000 1.056 336 T CA 0.120 62.156 62.100 -0.107 0.000 1.137 336 T CB 0.470 69.298 68.868 -0.067 0.000 0.976 336 T HN 0.104 nan 8.240 nan 0.000 0.547 337 D N 2.527 122.806 120.400 -0.201 0.000 2.390 337 D HA 0.072 4.713 4.640 0.001 0.000 0.249 337 D C 0.509 176.657 176.300 -0.254 0.000 1.144 337 D CA -0.151 53.733 54.000 -0.193 0.000 0.880 337 D CB 0.499 41.216 40.800 -0.138 0.000 1.182 337 D HN 0.309 nan 8.370 nan 0.000 0.451 338 Q N 1.642 121.303 119.800 -0.232 0.000 2.333 338 Q HA 0.090 4.431 4.340 0.001 0.000 0.299 338 Q C 0.999 176.896 176.000 -0.171 0.000 1.067 338 Q CA 1.192 56.856 55.803 -0.231 0.000 0.943 338 Q CB 0.686 29.331 28.738 -0.156 0.000 1.233 338 Q HN 0.831 nan 8.270 nan 0.000 0.401 339 G N 2.887 111.591 108.800 -0.160 0.000 2.195 339 G HA2 -0.237 3.724 3.960 0.001 0.000 0.246 339 G HA3 -0.237 3.724 3.960 0.001 0.000 0.246 339 G C 0.187 175.019 174.900 -0.114 0.000 0.984 339 G CA 0.353 45.387 45.100 -0.110 0.000 0.633 339 G HN 0.674 nan 8.290 nan 0.000 0.525 340 T N 1.043 115.501 114.554 -0.162 0.000 2.916 340 T HA 0.405 4.756 4.350 0.001 0.000 0.303 340 T C 0.580 175.218 174.700 -0.103 0.000 1.025 340 T CA 0.586 62.602 62.100 -0.140 0.000 1.142 340 T CB 2.045 70.797 68.868 -0.193 0.000 0.947 340 T HN 1.131 nan 8.240 nan 0.000 0.544 341 V N 6.557 126.440 119.914 -0.052 0.000 2.498 341 V HA 0.673 4.794 4.120 0.001 0.000 0.279 341 V C -0.172 175.944 176.094 0.037 0.000 1.048 341 V CA -0.584 61.715 62.300 -0.001 0.000 0.967 341 V CB -0.025 31.799 31.823 0.001 0.000 0.988 341 V HN 0.768 nan 8.190 nan 0.000 0.473 342 I N 4.221 124.845 120.570 0.090 0.000 2.785 342 I HA 0.953 5.124 4.170 0.001 0.000 0.302 342 I C 0.176 176.397 176.117 0.173 0.000 1.069 342 I CA -0.816 60.549 61.300 0.108 0.000 1.045 342 I CB 2.207 40.266 38.000 0.099 0.000 1.236 342 I HN 0.697 nan 8.210 nan 0.000 0.429 343 G N 4.398 113.254 108.800 0.093 0.000 2.343 343 G HA2 0.605 4.566 3.960 0.001 0.000 0.319 343 G HA3 0.605 4.566 3.960 0.001 0.000 0.319 343 G C -1.504 173.280 174.900 -0.193 0.000 1.126 343 G CA -0.512 44.520 45.100 -0.113 0.000 0.889 343 G HN 0.621 nan 8.290 nan 0.000 0.457 344 L N 2.625 123.665 121.223 -0.305 0.000 2.349 344 L HA 0.696 5.036 4.340 0.001 0.000 0.278 344 L C -1.240 175.359 176.870 -0.452 0.000 0.996 344 L CA -0.677 54.009 54.840 -0.256 0.000 0.825 344 L CB 1.703 43.698 42.059 -0.106 0.000 1.243 344 L HN 0.337 nan 8.230 nan 0.000 0.412 345 L N 5.667 126.594 121.223 -0.492 0.000 2.325 345 L HA 0.552 4.893 4.340 0.001 0.000 0.281 345 L C 0.295 176.649 176.870 -0.860 0.000 1.004 345 L CA -0.352 54.079 54.840 -0.682 0.000 0.823 345 L CB 1.447 43.249 42.059 -0.427 0.000 1.236 345 L HN 0.639 nan 8.230 nan 0.000 0.415 346 N N 1.427 119.170 118.700 -1.595 0.000 2.725 346 N HA -0.197 4.544 4.740 0.001 0.000 0.251 346 N C 0.022 175.267 175.510 -0.442 0.000 1.031 346 N CA 0.930 53.309 53.050 -1.118 0.000 0.720 346 N CB -0.457 37.719 38.487 -0.519 0.000 0.930 346 N HN 0.800 nan 8.380 nan 0.000 0.543 347 A N 0.456 123.059 122.820 -0.362 0.000 2.327 347 A HA 0.410 4.731 4.320 0.001 0.000 0.255 347 A C 0.544 178.277 177.584 0.248 0.000 1.099 347 A CA -0.046 52.020 52.037 0.049 0.000 0.801 347 A CB 0.356 19.446 19.000 0.151 0.000 1.062 347 A HN 0.461 nan 8.150 nan 0.000 0.496 348 N N 0.786 119.583 118.700 0.161 0.000 2.408 348 N HA 0.463 5.204 4.740 0.001 0.000 0.280 348 N C -2.965 172.613 175.510 0.113 0.000 1.002 348 N CA -1.267 51.865 53.050 0.137 0.000 0.907 348 N CB 1.503 40.039 38.487 0.083 0.000 1.161 348 N HN 0.346 nan 8.380 nan 0.000 0.488 349 P HA 0.035 nan 4.420 nan 0.000 0.267 349 P C -0.208 177.094 177.300 0.004 0.000 1.205 349 P CA 0.227 63.353 63.100 0.043 0.000 0.765 349 P CB 0.573 32.283 31.700 0.018 0.000 0.828 350 M N 1.964 121.544 119.600 -0.033 0.000 2.202 350 M HA 0.180 4.661 4.480 0.001 0.000 0.316 350 M C 0.831 177.084 176.300 -0.078 0.000 1.138 350 M CA -0.381 54.864 55.300 -0.092 0.000 1.151 350 M CB 0.069 32.544 32.600 -0.208 0.000 1.422 350 M HN 0.184 nan 8.290 nan 0.000 0.471 351 K N 1.951 122.297 120.400 -0.090 0.000 2.448 351 K HA 0.222 4.542 4.320 0.001 0.000 0.278 351 K C -2.186 174.373 176.600 -0.068 0.000 1.009 351 K CA -1.160 55.085 56.287 -0.071 0.000 0.995 351 K CB -0.408 32.049 32.500 -0.073 0.000 0.917 351 K HN 0.360 nan 8.250 nan 0.000 0.481 352 P HA 0.084 nan 4.420 nan 0.000 0.276 352 P C -0.884 176.399 177.300 -0.029 0.000 1.235 352 P CA -0.470 62.611 63.100 -0.032 0.000 0.772 352 P CB 0.419 32.106 31.700 -0.021 0.000 0.871 353 K N 1.332 121.719 120.400 -0.022 0.000 2.211 353 K HA 0.338 4.659 4.320 0.001 0.000 0.275 353 K C 0.050 176.650 176.600 -0.001 0.000 1.024 353 K CA -0.948 55.331 56.287 -0.013 0.000 0.887 353 K CB 0.748 33.244 32.500 -0.006 0.000 1.084 353 K HN 0.592 nan 8.250 nan 0.000 0.463 354 E N 0.503 120.702 120.200 -0.001 0.000 2.508 354 E HA 0.144 4.495 4.350 0.001 0.000 0.266 354 E C 1.264 177.870 176.600 0.010 0.000 1.010 354 E CA 1.869 58.270 56.400 0.003 0.000 0.955 354 E CB 0.007 29.707 29.700 0.001 0.000 0.946 354 E HN 1.072 nan 8.360 nan 0.000 0.454 355 G N 2.610 111.417 108.800 0.012 0.000 2.176 355 G HA2 -0.255 3.706 3.960 0.001 0.000 0.253 355 G HA3 -0.255 3.706 3.960 0.001 0.000 0.253 355 G C 0.111 175.023 174.900 0.021 0.000 0.979 355 G CA 0.442 45.551 45.100 0.016 0.000 0.641 355 G HN 0.723 nan 8.290 nan 0.000 0.530 356 T N -2.328 112.239 114.554 0.022 0.000 2.907 356 T HA 0.615 4.966 4.350 0.001 0.000 0.292 356 T C -0.141 174.576 174.700 0.029 0.000 1.043 356 T CA 0.085 62.203 62.100 0.030 0.000 1.003 356 T CB 2.389 71.281 68.868 0.040 0.000 1.084 356 T HN -0.082 nan 8.240 nan 0.000 0.483 357 D N 0.059 120.481 120.400 0.035 0.000 2.342 357 D HA 0.109 4.750 4.640 0.001 0.000 0.221 357 D C 0.214 176.542 176.300 0.047 0.000 1.101 357 D CA -0.114 53.909 54.000 0.037 0.000 0.837 357 D CB 0.312 41.137 40.800 0.042 0.000 0.938 357 D HN 0.655 nan 8.370 nan 0.000 0.508 358 E N -0.053 120.178 120.200 0.051 0.000 2.197 358 E HA 0.312 4.663 4.350 0.001 0.000 0.281 358 E C -0.907 175.734 176.600 0.069 0.000 0.995 358 E CA -0.718 55.725 56.400 0.072 0.000 0.808 358 E CB 1.324 31.075 29.700 0.085 0.000 1.093 358 E HN -0.174 nan 8.360 nan 0.000 0.394 359 V N 4.913 124.878 119.914 0.084 0.000 2.432 359 V HA 0.193 4.313 4.120 0.001 0.000 0.271 359 V C -0.319 175.846 176.094 0.118 0.000 1.046 359 V CA -0.556 61.791 62.300 0.078 0.000 0.945 359 V CB 0.610 32.473 31.823 0.067 0.000 0.992 359 V HN 0.786 nan 8.190 nan 0.000 0.471 360 C N 6.725 126.082 119.300 0.094 0.000 2.498 360 C HA 0.870 5.331 4.460 0.001 0.000 0.316 360 C C -0.349 174.696 174.990 0.092 0.000 1.209 360 C CA -0.863 58.234 59.018 0.132 0.000 1.518 360 C CB 0.777 28.528 27.740 0.018 0.000 2.147 360 C HN 0.737 nan 8.230 nan 0.000 0.483 361 L N 2.691 124.017 121.223 0.171 0.000 2.393 361 L HA 0.833 5.173 4.340 0.001 0.000 0.260 361 L C 0.166 177.132 176.870 0.161 0.000 1.002 361 L CA -0.132 54.795 54.840 0.146 0.000 0.818 361 L CB 1.880 44.052 42.059 0.188 0.000 1.369 361 L HN 0.764 nan 8.230 nan 0.000 0.412 362 S N -0.281 115.498 115.700 0.131 0.000 2.709 362 S HA 0.982 5.453 4.470 0.001 0.000 0.302 362 S C -0.688 173.968 174.600 0.093 0.000 1.127 362 S CA -0.742 57.537 58.200 0.132 0.000 0.905 362 S CB 2.116 65.470 63.200 0.256 0.000 1.151 362 S HN 0.827 nan 8.310 nan 0.000 0.510 363 V N -1.045 118.914 119.914 0.075 0.000 2.709 363 V HA 0.582 4.703 4.120 0.001 0.000 0.308 363 V C -0.274 175.859 176.094 0.066 0.000 1.062 363 V CA -0.802 61.523 62.300 0.041 0.000 0.901 363 V CB 1.720 33.536 31.823 -0.012 0.000 1.003 363 V HN 1.004 nan 8.190 nan 0.000 0.425 364 D N 1.664 122.090 120.400 0.042 0.000 2.324 364 D HA 0.098 4.739 4.640 0.001 0.000 0.235 364 D C 0.224 176.543 176.300 0.033 0.000 1.095 364 D CA 0.357 54.382 54.000 0.042 0.000 0.871 364 D CB -0.089 40.724 40.800 0.020 0.000 0.906 364 D HN 0.643 nan 8.370 nan 0.000 0.522 365 N N -0.245 118.475 118.700 0.034 0.000 2.864 365 N HA 0.063 4.803 4.740 0.001 0.000 0.247 365 N C -2.575 172.965 175.510 0.050 0.000 1.071 365 N CA -0.848 52.221 53.050 0.032 0.000 1.056 365 N CB 2.041 40.532 38.487 0.008 0.000 1.661 365 N HN -0.351 nan 8.380 nan 0.000 0.570 366 P HA -0.114 nan 4.420 nan 0.000 0.218 366 P C 0.704 178.126 177.300 0.204 0.000 1.146 366 P CA 1.437 64.638 63.100 0.168 0.000 0.820 366 P CB 0.494 32.240 31.700 0.078 0.000 0.778 367 Q N -0.987 118.866 119.800 0.088 0.000 2.435 367 Q HA -0.006 4.335 4.340 0.001 0.000 0.207 367 Q C 1.591 177.587 176.000 -0.007 0.000 0.956 367 Q CA 0.816 56.651 55.803 0.053 0.000 0.917 367 Q CB -0.459 28.291 28.738 0.019 0.000 0.997 367 Q HN 0.194 nan 8.270 nan 0.000 0.497 368 K N -0.436 119.944 120.400 -0.033 0.000 2.504 368 K HA 0.073 4.393 4.320 0.001 0.000 0.195 368 K C -0.249 176.273 176.600 -0.129 0.000 1.036 368 K CA 0.256 56.478 56.287 -0.108 0.000 0.984 368 K CB 0.479 32.908 32.500 -0.118 0.000 0.788 368 K HN -0.007 nan 8.250 nan 0.000 0.488 369 V N 2.574 122.423 119.914 -0.109 0.000 2.334 369 V HA 0.189 4.310 4.120 0.001 0.000 0.281 369 V C -0.637 175.360 176.094 -0.162 0.000 1.016 369 V CA -0.953 61.237 62.300 -0.182 0.000 0.832 369 V CB 1.313 32.919 31.823 -0.361 0.000 0.999 369 V HN 0.011 nan 8.190 nan 0.000 0.439 370 L N 7.010 128.180 121.223 -0.088 0.000 2.262 370 L HA 0.522 4.862 4.340 0.001 0.000 0.288 370 L C -0.254 176.620 176.870 0.007 0.000 1.035 370 L CA 0.097 54.922 54.840 -0.026 0.000 0.820 370 L CB 0.852 42.904 42.059 -0.012 0.000 1.204 370 L HN 0.502 nan 8.230 nan 0.000 0.424 371 L N 6.402 127.635 121.223 0.016 0.000 2.361 371 L HA 0.197 4.537 4.340 0.001 0.000 0.278 371 L C 0.911 177.800 176.870 0.031 0.000 1.113 371 L CA 0.265 55.121 54.840 0.027 0.000 0.849 371 L CB 0.679 42.764 42.059 0.043 0.000 1.155 371 L HN 0.817 nan 8.230 nan 0.000 0.452 372 M N 2.178 121.796 119.600 0.030 0.000 2.367 372 M HA 0.311 4.792 4.480 0.001 0.000 0.256 372 M C 0.805 177.100 176.300 -0.009 0.000 1.091 372 M CA 0.200 55.514 55.300 0.024 0.000 1.049 372 M CB 0.825 33.455 32.600 0.050 0.000 1.406 372 M HN 0.879 nan 8.290 nan 0.000 0.498 373 G N 0.120 108.908 108.800 -0.021 0.000 2.315 373 G HA2 -0.056 3.904 3.960 0.001 0.000 0.296 373 G HA3 -0.056 3.904 3.960 0.001 0.000 0.296 373 G C -2.056 172.814 174.900 -0.051 0.000 1.289 373 G CA -1.083 43.994 45.100 -0.039 0.000 0.996 373 G HN 0.105 nan 8.290 nan 0.000 0.487 374 D N 0.939 121.306 120.400 -0.056 0.000 2.210 374 D HA 0.578 5.219 4.640 0.001 0.000 0.249 374 D C 0.679 176.944 176.300 -0.058 0.000 1.078 374 D CA 0.710 54.674 54.000 -0.060 0.000 0.875 374 D CB 1.586 42.354 40.800 -0.055 0.000 1.175 374 D HN 0.906 nan 8.370 nan 0.000 0.440 375 A N 2.427 125.214 122.820 -0.057 0.000 2.539 375 A HA 0.131 4.452 4.320 0.001 0.000 0.306 375 A C 1.340 178.897 177.584 -0.045 0.000 1.392 375 A CA -0.423 51.583 52.037 -0.051 0.000 1.060 375 A CB 0.054 19.027 19.000 -0.046 0.000 1.134 375 A HN 0.475 nan 8.150 nan 0.000 0.542 376 V N 1.899 121.786 119.914 -0.045 0.000 2.913 376 V HA -0.092 4.028 4.120 0.001 0.000 0.260 376 V C 0.921 176.997 176.094 -0.029 0.000 1.098 376 V CA 2.366 64.645 62.300 -0.035 0.000 1.121 376 V CB -0.291 31.513 31.823 -0.030 0.000 0.714 376 V HN 0.800 nan 8.190 nan 0.000 0.487 377 D N -0.190 120.191 120.400 -0.032 0.000 2.395 377 D HA 0.149 4.790 4.640 0.001 0.000 0.213 377 D C 0.568 176.851 176.300 -0.027 0.000 1.110 377 D CA -0.259 53.724 54.000 -0.028 0.000 0.835 377 D CB 0.520 41.303 40.800 -0.029 0.000 0.965 377 D HN 0.413 nan 8.370 nan 0.000 0.505 378 L N 1.725 122.932 121.223 -0.027 0.000 2.530 378 L HA 0.375 4.716 4.340 0.001 0.000 0.273 378 L C 0.361 177.223 176.870 -0.014 0.000 1.141 378 L CA 0.625 55.453 54.840 -0.020 0.000 0.905 378 L CB 0.248 42.295 42.059 -0.021 0.000 1.202 378 L HN -0.031 nan 8.230 nan 0.000 0.473 379 G N 2.787 111.582 108.800 -0.009 0.000 2.788 379 G HA2 0.611 4.571 3.960 0.001 0.000 0.293 379 G HA3 0.611 4.571 3.960 0.001 0.000 0.293 379 G C -1.275 173.629 174.900 0.006 0.000 1.392 379 G CA -0.522 44.574 45.100 -0.007 0.000 0.810 379 G HN 0.462 nan 8.290 nan 0.000 0.508 380 T N -0.410 114.148 114.554 0.008 0.000 2.863 380 T HA 0.374 4.725 4.350 0.001 0.000 0.285 380 T C 0.020 174.738 174.700 0.030 0.000 1.009 380 T CA -0.178 61.938 62.100 0.027 0.000 0.989 380 T CB 1.432 70.320 68.868 0.032 0.000 1.004 380 T HN 0.806 nan 8.240 nan 0.000 0.455 381 C N 3.866 123.205 119.300 0.065 0.000 2.465 381 C HA 0.052 4.513 4.460 0.001 0.000 0.402 381 C C 2.028 177.078 174.990 0.100 0.000 1.448 381 C CA 0.259 59.341 59.018 0.107 0.000 1.589 381 C CB -0.787 27.067 27.740 0.190 0.000 2.535 381 C HN 1.054 nan 8.230 nan 0.000 0.600 382 K N 3.756 124.191 120.400 0.059 0.000 2.432 382 K HA 0.120 4.440 4.320 0.001 0.000 0.196 382 K C 1.054 177.732 176.600 0.130 0.000 1.038 382 K CA 0.783 57.092 56.287 0.037 0.000 0.986 382 K CB -0.037 32.402 32.500 -0.102 0.000 0.782 382 K HN 0.869 nan 8.250 nan 0.000 0.485 383 A N 1.236 124.197 122.820 0.235 0.000 2.292 383 A HA 0.311 4.632 4.320 0.001 0.000 0.265 383 A C -0.435 177.191 177.584 0.071 0.000 1.133 383 A CA -0.146 51.980 52.037 0.147 0.000 0.807 383 A CB 0.329 19.372 19.000 0.072 0.000 1.102 383 A HN 0.347 nan 8.150 nan 0.000 0.502 384 R N -0.243 120.235 120.500 -0.036 0.000 2.534 384 R HA 0.280 4.621 4.340 0.001 0.000 0.301 384 R C -0.795 175.490 176.300 -0.026 0.000 0.961 384 R CA -0.578 55.518 56.100 -0.006 0.000 0.871 384 R CB 1.499 31.792 30.300 -0.011 0.000 1.170 384 R HN 0.679 nan 8.270 nan 0.000 0.446 385 K N 3.579 124.013 120.400 0.057 0.000 2.320 385 K HA -0.071 4.250 4.320 0.001 0.000 0.273 385 K C -0.322 176.296 176.600 0.030 0.000 1.146 385 K CA 0.605 56.941 56.287 0.082 0.000 1.144 385 K CB 0.264 32.808 32.500 0.074 0.000 0.878 385 K HN 0.411 nan 8.250 nan 0.000 0.458 386 K N 2.090 122.499 120.400 0.016 0.000 2.210 386 K HA -0.244 4.077 4.320 0.001 0.000 0.202 386 K C 0.859 177.463 176.600 0.006 0.000 0.990 386 K CA 0.666 56.951 56.287 -0.003 0.000 1.322 386 K CB -1.044 31.462 32.500 0.009 0.000 0.955 386 K HN 0.826 nan 8.250 nan 0.000 0.258 387 N N -0.247 118.455 118.700 0.004 0.000 2.595 387 N HA 0.090 4.831 4.740 0.001 0.000 0.345 387 N C 0.829 176.342 175.510 0.005 0.000 0.571 387 N CA -0.011 53.042 53.050 0.006 0.000 1.467 387 N CB -0.137 38.357 38.487 0.011 0.000 1.701 387 N HN 0.373 nan 8.380 nan 0.000 1.779 388 G N -0.364 108.442 108.800 0.009 0.000 3.517 388 G HA2 0.408 4.369 3.960 0.001 0.000 0.173 388 G HA3 0.408 4.369 3.960 0.001 0.000 0.173 388 G C -1.559 173.349 174.900 0.013 0.000 1.340 388 G CA 0.822 45.927 45.100 0.008 0.000 1.228 388 G HN 0.727 nan 8.290 nan 0.000 0.745 389 D N 1.738 122.148 120.400 0.016 0.000 2.339 389 D HA -0.090 4.551 4.640 0.001 0.000 0.088 389 D C -2.461 173.859 176.300 0.033 0.000 0.908 389 D CA 0.596 54.610 54.000 0.023 0.000 0.380 389 D CB -0.083 40.731 40.800 0.024 0.000 0.823 389 D HN 0.128 nan 8.370 nan 0.000 0.306 390 P HA 0.117 nan 4.420 nan 0.000 0.282 390 P C -0.017 177.329 177.300 0.076 0.000 1.249 390 P CA -0.780 62.350 63.100 0.051 0.000 0.806 390 P CB 0.789 32.514 31.700 0.042 0.000 0.984 391 C N 2.175 121.546 119.300 0.118 0.000 2.679 391 C HA 0.121 4.582 4.460 0.001 0.000 0.417 391 C C 1.858 176.913 174.990 0.109 0.000 1.302 391 C CA 0.965 60.079 59.018 0.160 0.000 1.973 391 C CB -1.024 26.890 27.740 0.290 0.000 2.715 391 C HN 0.701 nan 8.230 nan 0.000 0.628 392 T N 2.286 116.895 114.554 0.092 0.000 3.084 392 T HA 0.162 4.513 4.350 0.001 0.000 0.270 392 T C 0.260 175.005 174.700 0.076 0.000 1.008 392 T CA 0.113 62.254 62.100 0.069 0.000 0.900 392 T CB -0.328 68.571 68.868 0.050 0.000 1.084 392 T HN 0.851 nan 8.240 nan 0.000 0.538 393 Q N 2.002 121.858 119.800 0.092 0.000 2.332 393 Q HA 0.362 4.703 4.340 0.001 0.000 0.263 393 Q C 0.025 176.078 176.000 0.089 0.000 0.979 393 Q CA 0.065 55.929 55.803 0.102 0.000 0.885 393 Q CB 0.775 29.586 28.738 0.120 0.000 1.218 393 Q HN 0.450 nan 8.270 nan 0.000 0.405 394 M N 3.331 122.989 119.600 0.096 0.000 2.243 394 M HA 0.406 4.887 4.480 0.001 0.000 0.341 394 M C -1.305 175.022 176.300 0.044 0.000 1.130 394 M CA -0.201 55.144 55.300 0.075 0.000 1.162 394 M CB 0.572 33.235 32.600 0.105 0.000 1.497 394 M HN 0.522 nan 8.290 nan 0.000 0.456 395 V N 3.866 123.794 119.914 0.023 0.000 3.087 395 V HA 0.268 4.388 4.120 0.001 0.000 0.306 395 V C -1.092 174.995 176.094 -0.011 0.000 1.187 395 V CA -0.967 61.336 62.300 0.005 0.000 0.999 395 V CB 2.641 34.468 31.823 0.008 0.000 1.049 395 V HN 0.938 nan 8.190 nan 0.000 0.431 396 N N 2.838 121.527 118.700 -0.019 0.000 2.500 396 N HA 0.256 4.996 4.740 0.001 0.000 0.236 396 N C 0.682 176.175 175.510 -0.029 0.000 1.022 396 N CA -0.600 52.434 53.050 -0.025 0.000 0.935 396 N CB 0.835 39.306 38.487 -0.027 0.000 1.147 396 N HN 0.543 nan 8.380 nan 0.000 0.512 397 L N 3.149 124.352 121.223 -0.033 0.000 2.261 397 L HA -0.123 4.218 4.340 0.001 0.000 0.216 397 L C 1.886 178.735 176.870 -0.035 0.000 1.114 397 L CA 1.283 56.098 54.840 -0.042 0.000 0.777 397 L CB -1.108 40.928 42.059 -0.039 0.000 0.910 397 L HN 0.688 nan 8.230 nan 0.000 0.440 398 N N -1.322 117.364 118.700 -0.023 0.000 2.395 398 N HA -0.095 4.646 4.740 0.001 0.000 0.175 398 N C 1.321 176.827 175.510 -0.007 0.000 1.029 398 N CA 0.687 53.730 53.050 -0.011 0.000 0.897 398 N CB 0.265 38.749 38.487 -0.005 0.000 0.991 398 N HN 0.203 nan 8.380 nan 0.000 0.441 399 D N -1.033 119.359 120.400 -0.013 0.000 2.290 399 D HA 0.139 4.780 4.640 0.001 0.000 0.224 399 D C -0.175 176.124 176.300 -0.001 0.000 0.967 399 D CA 0.505 54.502 54.000 -0.006 0.000 0.893 399 D CB 0.150 40.944 40.800 -0.011 0.000 1.037 399 D HN 0.101 nan 8.370 nan 0.000 0.477 400 C N -0.054 119.241 119.300 -0.009 0.000 3.082 400 C HA 0.259 4.719 4.460 0.001 0.000 0.324 400 C C 0.849 175.810 174.990 -0.048 0.000 1.210 400 C CA -0.592 58.426 59.018 -0.000 0.000 1.366 400 C CB 1.675 29.440 27.740 0.041 0.000 1.756 400 C HN 0.230 nan 8.230 nan 0.000 0.485 401 E N 0.751 120.865 120.200 -0.143 0.000 2.364 401 E HA 0.167 4.517 4.350 0.001 0.000 0.196 401 E C -0.636 175.757 176.600 -0.344 0.000 0.990 401 E CA 0.501 56.719 56.400 -0.303 0.000 0.886 401 E CB 0.344 29.746 29.700 -0.497 0.000 0.866 401 E HN 0.712 nan 8.360 nan 0.000 0.493 402 Y N -0.371 119.955 120.300 0.043 0.000 2.534 402 Y HA 0.264 4.815 4.550 0.001 0.000 0.329 402 Y C 0.733 176.662 175.900 0.048 0.000 1.154 402 Y CA -1.601 56.544 58.100 0.074 0.000 1.192 402 Y CB 0.630 39.146 38.460 0.093 0.000 1.275 402 Y HN 0.040 nan 8.280 nan 0.000 0.491 403 C N -0.152 119.279 119.300 0.219 0.000 2.517 403 C HA 0.213 4.674 4.460 0.001 0.000 0.357 403 C C 1.796 176.780 174.990 -0.009 0.000 1.485 403 C CA -0.453 58.608 59.018 0.071 0.000 2.148 403 C CB 0.659 28.430 27.740 0.051 0.000 2.019 403 C HN 1.048 nan 8.230 nan 0.000 0.576 404 Q N -0.261 119.438 119.800 -0.170 0.000 2.135 404 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 404 Q C 1.065 176.864 176.000 -0.335 0.000 0.981 404 Q CA 2.032 57.640 55.803 -0.325 0.000 0.856 404 Q CB -0.286 28.099 28.738 -0.587 0.000 0.902 404 Q HN 0.918 nan 8.270 nan 0.000 0.425 405 Y N -0.565 119.656 120.300 -0.133 0.000 2.470 405 Y HA 0.193 4.744 4.550 0.001 0.000 0.284 405 Y C -0.286 175.511 175.900 -0.171 0.000 1.188 405 Y CA -0.001 57.987 58.100 -0.186 0.000 1.269 405 Y CB 0.429 38.721 38.460 -0.281 0.000 1.094 405 Y HN 0.169 nan 8.280 nan 0.000 0.518 406 H N -0.505 118.631 119.070 0.109 0.000 3.162 406 H HA 0.493 5.050 4.556 0.001 0.000 0.309 406 H C -0.845 174.448 175.328 -0.058 0.000 1.156 406 H CA -0.953 55.119 56.048 0.039 0.000 1.586 406 H CB 0.929 30.736 29.762 0.076 0.000 1.740 406 H HN 0.005 nan 8.280 nan 0.000 0.525 407 V N 0.000 119.928 119.914 0.023 0.000 2.409 407 V HA 0.000 4.121 4.120 0.001 0.000 0.244 407 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 407 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 407 V HN 0.000 nan 8.190 nan 0.000 0.556