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 1yk9_1_A DATA FIRST_RESID 245 DATA SEQUENCE DKYDEASVLF ADIVGFTERA SSTAPADLVR FLDRLYSAFD ELVDQHGLEK DATA SEQUENCE IEVSGDSYMV VSGVPRPRPD HTQALADFAL DMTNVAAQLK DPRGNPVPLR DATA SEQUENCE VGLATGPVVA GVVGSRRFRY CVWGDAVNVA SRMESTDSVG QIQVPDEVYE DATA SEQUENCE RLKDDFVLRE RGHINVKGKG VMRTWYLIGR KVAA 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 245 D HA 0.000 nan 4.640 nan 0.000 0.175 245 D C 0.000 176.335 176.300 0.058 0.000 2.045 245 D CA 0.000 54.029 54.000 0.049 0.000 0.868 245 D CB 0.000 40.834 40.800 0.057 0.000 0.688 246 K N 0.007 120.445 120.400 0.064 0.000 2.400 246 K HA 0.623 4.935 4.320 -0.013 0.000 0.246 246 K C -0.464 176.211 176.600 0.125 0.000 0.995 246 K CA -0.853 55.482 56.287 0.080 0.000 0.840 246 K CB 2.286 34.811 32.500 0.042 0.000 1.293 246 K HN 0.384 nan 8.250 nan 0.000 0.445 247 Y N 0.830 121.131 120.300 0.001 0.000 2.687 247 Y HA -0.089 4.451 4.550 -0.017 0.000 0.246 247 Y C 0.622 176.515 175.900 -0.011 0.000 1.061 247 Y CA 1.868 59.970 58.100 0.004 0.000 1.400 247 Y CB 0.232 38.698 38.460 0.009 0.000 1.325 247 Y HN 1.093 nan 8.280 nan 0.000 0.498 248 D N 0.617 121.120 120.400 0.171 0.000 3.852 248 D HA -0.338 4.294 4.640 -0.013 0.000 0.164 248 D C -0.399 175.863 176.300 -0.063 0.000 0.807 248 D CA 1.753 55.790 54.000 0.062 0.000 0.906 248 D CB -1.203 39.601 40.800 0.006 0.000 0.424 248 D HN 0.511 nan 8.370 nan 0.000 0.365 249 E N 0.596 120.722 120.200 -0.123 0.000 2.352 249 E HA 0.807 5.149 4.350 -0.013 0.000 0.280 249 E C -1.325 175.083 176.600 -0.320 0.000 0.930 249 E CA -0.540 55.760 56.400 -0.166 0.000 0.765 249 E CB 2.188 31.853 29.700 -0.058 0.000 1.219 249 E HN 0.884 nan 8.360 nan 0.000 0.434 250 A N 1.383 124.039 122.820 -0.273 0.000 2.606 250 A HA 0.797 5.108 4.320 -0.013 0.000 0.293 250 A C -0.969 176.577 177.584 -0.064 0.000 1.082 250 A CA -0.914 50.923 52.037 -0.333 0.000 0.685 250 A CB 1.858 20.716 19.000 -0.237 0.000 1.284 250 A HN 0.499 nan 8.150 nan 0.000 0.408 251 S N -0.525 115.230 115.700 0.092 0.000 2.565 251 S HA 0.686 5.148 4.470 -0.013 0.000 0.290 251 S C -0.653 173.963 174.600 0.027 0.000 1.150 251 S CA -0.566 57.698 58.200 0.107 0.000 1.058 251 S CB 1.613 64.911 63.200 0.165 0.000 1.032 251 S HN 1.378 nan 8.310 nan 0.000 0.510 252 V N 3.554 123.474 119.914 0.010 0.000 2.789 252 V HA 0.675 4.787 4.120 -0.013 0.000 0.311 252 V C -1.278 174.829 176.094 0.022 0.000 1.073 252 V CA -0.834 61.466 62.300 -0.001 0.000 0.921 252 V CB 1.881 33.694 31.823 -0.016 0.000 1.009 252 V HN 0.820 nan 8.190 nan 0.000 0.426 253 L N 5.759 126.997 121.223 0.025 0.000 2.329 253 L HA 0.705 5.037 4.340 -0.013 0.000 0.279 253 L C -1.493 175.417 176.870 0.066 0.000 1.014 253 L CA -0.340 54.534 54.840 0.057 0.000 0.814 253 L CB 1.722 43.831 42.059 0.084 0.000 1.257 253 L HN 0.713 nan 8.230 nan 0.000 0.424 254 F N 4.053 123.969 119.950 -0.055 0.000 2.529 254 F HA 0.805 5.324 4.527 -0.014 0.000 0.320 254 F C -0.477 175.300 175.800 -0.038 0.000 1.118 254 F CA -0.329 57.632 58.000 -0.066 0.000 0.915 254 F CB 1.860 40.805 39.000 -0.092 0.000 1.161 254 F HN 0.554 nan 8.300 nan 0.000 0.445 255 A N 3.984 126.764 122.820 -0.067 0.000 2.515 255 A HA 0.700 5.011 4.320 -0.013 0.000 0.298 255 A C -1.981 175.630 177.584 0.045 0.000 1.059 255 A CA -0.480 51.583 52.037 0.043 0.000 0.698 255 A CB 1.813 20.822 19.000 0.015 0.000 1.289 255 A HN 0.673 nan 8.150 nan 0.000 0.404 256 D N 0.263 120.728 120.400 0.109 0.000 2.787 256 D HA 0.399 5.031 4.640 -0.013 0.000 0.215 256 D C -1.709 174.657 176.300 0.111 0.000 1.246 256 D CA -0.198 53.865 54.000 0.106 0.000 0.798 256 D CB 1.212 42.087 40.800 0.124 0.000 1.649 256 D HN 0.564 nan 8.370 nan 0.000 0.507 257 I N 3.961 124.612 120.570 0.135 0.000 2.385 257 I HA 0.384 4.546 4.170 -0.013 0.000 0.294 257 I C 0.413 176.617 176.117 0.145 0.000 0.988 257 I CA -0.223 61.170 61.300 0.155 0.000 1.265 257 I CB 1.759 39.906 38.000 0.246 0.000 1.388 257 I HN 0.356 nan 8.210 nan 0.000 0.480 258 V N 6.703 126.690 119.914 0.122 0.000 3.235 258 V HA 0.249 4.361 4.120 -0.013 0.000 0.259 258 V C 1.423 177.598 176.094 0.134 0.000 1.133 258 V CA 1.180 63.546 62.300 0.111 0.000 1.128 258 V CB -0.162 31.705 31.823 0.072 0.000 0.757 258 V HN 0.929 nan 8.190 nan 0.000 0.469 259 G N -0.714 108.178 108.800 0.153 0.000 3.639 259 G HA2 0.114 4.066 3.960 -0.013 0.000 0.279 259 G HA3 0.114 4.066 3.960 -0.013 0.000 0.279 259 G C -0.168 174.847 174.900 0.193 0.000 1.312 259 G CA -0.218 44.964 45.100 0.137 0.000 1.355 259 G HN 0.388 nan 8.290 nan 0.000 0.595 260 F N 2.297 122.281 119.950 0.058 0.000 2.334 260 F HA 0.293 4.812 4.527 -0.012 0.000 0.343 260 F C 0.770 176.594 175.800 0.038 0.000 1.136 260 F CA -0.594 57.440 58.000 0.057 0.000 1.237 260 F CB 0.141 39.173 39.000 0.053 0.000 1.525 260 F HN 0.151 nan 8.300 nan 0.000 0.528 261 T N 2.203 116.685 114.554 -0.121 0.000 3.580 261 T HA -0.259 4.083 4.350 -0.013 0.000 0.402 261 T C 0.501 175.208 174.700 0.012 0.000 0.765 261 T CA 1.275 63.321 62.100 -0.091 0.000 2.064 261 T CB -1.154 67.614 68.868 -0.165 0.000 1.724 261 T HN 0.774 nan 8.240 nan 0.000 0.719 262 E N -0.864 119.353 120.200 0.029 0.000 2.626 262 E HA 0.153 4.495 4.350 -0.013 0.000 0.194 262 E C 1.838 178.455 176.600 0.029 0.000 0.950 262 E CA -0.334 56.091 56.400 0.042 0.000 1.583 262 E CB 0.350 30.093 29.700 0.072 0.000 1.881 262 E HN 0.251 nan 8.360 nan 0.000 0.979 263 R N 0.379 120.893 120.500 0.023 0.000 2.127 263 R HA 0.132 4.464 4.340 -0.013 0.000 0.219 263 R C 1.057 177.362 176.300 0.008 0.000 1.133 263 R CA 1.755 57.865 56.100 0.017 0.000 0.890 263 R CB -0.466 29.843 30.300 0.014 0.000 0.804 263 R HN 0.128 nan 8.270 nan 0.000 0.443 264 A N -0.148 122.671 122.820 -0.000 0.000 2.665 264 A HA 0.216 4.528 4.320 -0.013 0.000 0.268 264 A C -0.195 177.382 177.584 -0.011 0.000 1.044 264 A CA -0.379 51.656 52.037 -0.004 0.000 0.993 264 A CB 0.296 19.294 19.000 -0.004 0.000 1.229 264 A HN 0.232 nan 8.150 nan 0.000 0.576 265 S N 0.345 116.035 115.700 -0.016 0.000 2.579 265 S HA 0.270 4.732 4.470 -0.013 0.000 0.275 265 S C 1.126 175.714 174.600 -0.020 0.000 1.345 265 S CA 0.218 58.403 58.200 -0.025 0.000 1.031 265 S CB 1.397 64.572 63.200 -0.041 0.000 0.892 265 S HN 0.326 nan 8.310 nan 0.000 0.529 266 S N 0.391 116.078 115.700 -0.021 0.000 2.501 266 S HA 0.158 4.620 4.470 -0.013 0.000 0.220 266 S C -0.122 174.468 174.600 -0.016 0.000 0.997 266 S CA 0.118 58.309 58.200 -0.015 0.000 0.919 266 S CB -0.228 62.964 63.200 -0.013 0.000 0.778 266 S HN 0.911 nan 8.310 nan 0.000 0.523 267 T N 1.339 115.877 114.554 -0.025 0.000 1.117 267 T HA 0.006 4.348 4.350 -0.013 0.000 0.715 267 T C -0.635 174.054 174.700 -0.019 0.000 0.976 267 T CA 0.174 62.257 62.100 -0.028 0.000 3.779 267 T CB -1.338 67.519 68.868 -0.019 0.000 2.152 267 T HN 0.572 nan 8.240 nan 0.000 0.403 268 A N 5.202 128.010 122.820 -0.021 0.000 2.365 268 A HA 0.919 5.231 4.320 -0.013 0.000 0.318 268 A C -1.203 176.380 177.584 -0.003 0.000 1.091 268 A CA -1.710 50.322 52.037 -0.009 0.000 0.763 268 A CB 1.357 20.353 19.000 -0.007 0.000 1.248 268 A HN 0.486 nan 8.150 nan 0.000 0.442 269 P HA 0.048 nan 4.420 nan 0.000 0.222 269 P C 0.563 177.874 177.300 0.018 0.000 1.153 269 P CA 1.359 64.465 63.100 0.010 0.000 0.798 269 P CB 0.215 31.921 31.700 0.010 0.000 0.796 270 A N -0.208 122.626 122.820 0.023 0.000 2.312 270 A HA 0.522 4.834 4.320 -0.013 0.000 0.326 270 A C 0.310 177.932 177.584 0.063 0.000 1.172 270 A CA 0.112 52.172 52.037 0.039 0.000 0.821 270 A CB 0.382 19.402 19.000 0.033 0.000 1.166 270 A HN -0.027 nan 8.150 nan 0.000 0.493 271 D N -0.837 119.632 120.400 0.115 0.000 3.821 271 D HA -0.184 4.448 4.640 -0.013 0.000 0.204 271 D C 0.540 176.979 176.300 0.233 0.000 1.303 271 D CA 1.877 56.016 54.000 0.232 0.000 2.340 271 D CB -1.111 39.774 40.800 0.142 0.000 1.233 271 D HN 0.472 nan 8.370 nan 0.000 0.420 272 L N 1.574 122.850 121.223 0.089 0.000 2.473 272 L HA 0.140 4.472 4.340 -0.013 0.000 0.265 272 L C 1.521 178.399 176.870 0.014 0.000 1.243 272 L CA 0.808 55.665 54.840 0.028 0.000 0.822 272 L CB 0.492 42.533 42.059 -0.030 0.000 1.101 272 L HN 0.739 nan 8.230 nan 0.000 0.507 273 V N 0.213 120.077 119.914 -0.083 0.000 4.374 273 V HA -0.325 3.787 4.120 -0.013 0.000 0.218 273 V C 1.068 177.173 176.094 0.019 0.000 0.599 273 V CA 1.926 64.156 62.300 -0.117 0.000 0.843 273 V CB -1.843 29.907 31.823 -0.123 0.000 0.841 273 V HN 1.049 nan 8.190 nan 0.000 1.012 274 R N -2.237 118.304 120.500 0.068 0.000 2.702 274 R HA 0.365 4.697 4.340 -0.013 0.000 0.223 274 R C 1.435 177.736 176.300 0.003 0.000 0.953 274 R CA 0.654 56.778 56.100 0.040 0.000 1.068 274 R CB -0.001 30.303 30.300 0.007 0.000 1.600 274 R HN 0.566 nan 8.270 nan 0.000 0.602 275 F N 1.262 121.221 119.950 0.014 0.000 2.335 275 F HA 0.072 4.590 4.527 -0.014 0.000 0.296 275 F C 2.062 177.898 175.800 0.061 0.000 1.091 275 F CA 1.036 59.049 58.000 0.022 0.000 1.399 275 F CB 0.126 39.127 39.000 0.001 0.000 1.067 275 F HN -0.119 nan 8.300 nan 0.000 0.520 276 L N -0.573 120.806 121.223 0.260 0.000 2.109 276 L HA -0.162 4.170 4.340 -0.013 0.000 0.207 276 L C 1.550 178.667 176.870 0.412 0.000 1.086 276 L CA 1.127 56.158 54.840 0.317 0.000 0.760 276 L CB -0.561 41.676 42.059 0.296 0.000 0.910 276 L HN -0.017 nan 8.230 nan 0.000 0.437 277 D N -0.248 120.335 120.400 0.304 0.000 2.269 277 D HA -0.092 4.540 4.640 -0.013 0.000 0.208 277 D C 2.239 178.640 176.300 0.169 0.000 0.963 277 D CA 0.694 54.847 54.000 0.255 0.000 0.864 277 D CB 0.028 40.926 40.800 0.164 0.000 0.936 277 D HN 0.141 nan 8.370 nan 0.000 0.505 278 R N -0.206 120.348 120.500 0.090 0.000 2.193 278 R HA 0.092 4.424 4.340 -0.013 0.000 0.213 278 R C 1.956 178.258 176.300 0.003 0.000 1.055 278 R CA 0.329 56.429 56.100 0.001 0.000 0.995 278 R CB -0.031 30.200 30.300 -0.115 0.000 0.893 278 R HN 0.252 nan 8.270 nan 0.000 0.459 279 L N -0.960 120.298 121.223 0.057 0.000 2.044 279 L HA -0.136 4.196 4.340 -0.013 0.000 0.205 279 L C 1.814 178.608 176.870 -0.127 0.000 1.075 279 L CA 1.315 56.115 54.840 -0.067 0.000 0.747 279 L CB -0.421 41.629 42.059 -0.014 0.000 0.903 279 L HN 0.101 nan 8.230 nan 0.000 0.435 280 Y N -0.198 120.145 120.300 0.072 0.000 2.421 280 Y HA -0.204 4.338 4.550 -0.013 0.000 0.292 280 Y C 2.903 178.819 175.900 0.026 0.000 1.136 280 Y CA 1.271 59.446 58.100 0.124 0.000 1.255 280 Y CB -0.309 38.161 38.460 0.018 0.000 0.991 280 Y HN 0.267 nan 8.280 nan 0.000 0.552 281 S N -0.824 114.945 115.700 0.116 0.000 2.522 281 S HA 0.026 4.487 4.470 -0.013 0.000 0.227 281 S C 1.875 176.468 174.600 -0.011 0.000 0.986 281 S CA 0.499 58.732 58.200 0.055 0.000 0.929 281 S CB -0.193 63.026 63.200 0.031 0.000 0.769 281 S HN 0.284 nan 8.310 nan 0.000 0.529 282 A N -0.040 122.708 122.820 -0.120 0.000 2.195 282 A HA 0.464 4.776 4.320 -0.013 0.000 0.210 282 A C 1.521 178.973 177.584 -0.219 0.000 1.165 282 A CA -0.090 51.823 52.037 -0.207 0.000 0.806 282 A CB -0.598 18.206 19.000 -0.327 0.000 0.847 282 A HN 0.556 nan 8.150 nan 0.000 0.482 283 F N 1.067 120.970 119.950 -0.077 0.000 2.234 283 F HA -0.086 4.433 4.527 -0.012 0.000 0.296 283 F C 2.177 178.022 175.800 0.075 0.000 1.089 283 F CA 1.267 59.230 58.000 -0.062 0.000 1.343 283 F CB -0.007 38.835 39.000 -0.263 0.000 1.040 283 F HN 0.426 nan 8.300 nan 0.000 0.498 284 D N -0.353 120.195 120.400 0.247 0.000 2.224 284 D HA -0.158 4.474 4.640 -0.013 0.000 0.205 284 D C 1.509 177.904 176.300 0.159 0.000 0.965 284 D CA 1.112 55.252 54.000 0.233 0.000 0.852 284 D CB -0.659 40.260 40.800 0.198 0.000 0.947 284 D HN 0.296 nan 8.370 nan 0.000 0.494 285 E N -0.072 120.191 120.200 0.106 0.000 2.152 285 E HA 0.021 4.363 4.350 -0.013 0.000 0.192 285 E C 1.702 178.350 176.600 0.080 0.000 0.983 285 E CA 0.429 56.869 56.400 0.066 0.000 0.818 285 E CB -0.009 29.705 29.700 0.023 0.000 0.758 285 E HN 0.363 nan 8.360 nan 0.000 0.467 286 L N 0.617 121.908 121.223 0.113 0.000 2.591 286 L HA -0.007 4.325 4.340 -0.013 0.000 0.228 286 L C 1.924 178.931 176.870 0.229 0.000 1.133 286 L CA -0.241 54.686 54.840 0.145 0.000 0.880 286 L CB 0.240 42.381 42.059 0.135 0.000 1.033 286 L HN 0.009 nan 8.230 nan 0.000 0.450 287 V N -0.531 119.514 119.914 0.219 0.000 2.343 287 V HA -0.254 3.858 4.120 -0.013 0.000 0.247 287 V C 0.402 176.549 176.094 0.088 0.000 1.051 287 V CA 1.387 63.798 62.300 0.185 0.000 1.036 287 V CB -0.379 31.537 31.823 0.154 0.000 0.654 287 V HN 0.441 nan 8.190 nan 0.000 0.451 288 D N 0.247 120.685 120.400 0.064 0.000 2.389 288 D HA 0.073 4.705 4.640 -0.013 0.000 0.278 288 D C 0.810 177.107 176.300 -0.005 0.000 1.398 288 D CA 0.697 54.707 54.000 0.018 0.000 1.090 288 D CB 0.374 41.182 40.800 0.014 0.000 1.108 288 D HN 0.471 nan 8.370 nan 0.000 0.532 289 Q N 1.031 120.801 119.800 -0.049 0.000 2.439 289 Q HA 0.028 4.360 4.340 -0.013 0.000 0.193 289 Q C -0.046 175.691 176.000 -0.437 0.000 0.724 289 Q CA -0.058 55.645 55.803 -0.166 0.000 0.919 289 Q CB 0.714 29.452 28.738 -0.001 0.000 1.289 289 Q HN 0.434 nan 8.270 nan 0.000 0.440 290 H N -2.009 117.046 119.070 -0.024 0.000 3.742 290 H HA 0.362 4.910 4.556 -0.014 0.000 0.342 290 H C -0.598 174.694 175.328 -0.060 0.000 1.682 290 H CA -0.181 55.845 56.048 -0.035 0.000 1.177 290 H CB 0.794 30.534 29.762 -0.036 0.000 1.602 290 H HN 0.216 nan 8.280 nan 0.000 0.699 291 G N 1.676 110.540 108.800 0.106 0.000 2.865 291 G HA2 0.458 4.410 3.960 -0.013 0.000 0.292 291 G HA3 0.458 4.410 3.960 -0.013 0.000 0.292 291 G C -0.307 174.568 174.900 -0.041 0.000 0.800 291 G CA -0.110 45.000 45.100 0.016 0.000 1.838 291 G HN 0.340 nan 8.290 nan 0.000 0.535 292 L N -1.479 119.700 121.223 -0.074 0.000 2.455 292 L HA 0.920 5.252 4.340 -0.013 0.000 0.264 292 L C -1.015 175.801 176.870 -0.091 0.000 0.968 292 L CA -1.118 53.642 54.840 -0.134 0.000 0.827 292 L CB 2.621 44.503 42.059 -0.296 0.000 1.317 292 L HN -0.024 nan 8.230 nan 0.000 0.407 293 E N 1.422 121.572 120.200 -0.083 0.000 2.372 293 E HA 0.338 4.680 4.350 -0.013 0.000 0.279 293 E C -1.658 174.911 176.600 -0.051 0.000 0.946 293 E CA -0.856 55.516 56.400 -0.046 0.000 0.769 293 E CB 2.967 32.641 29.700 -0.043 0.000 1.230 293 E HN 0.637 nan 8.360 nan 0.000 0.442 294 K N 1.891 122.277 120.400 -0.023 0.000 2.368 294 K HA 0.212 4.524 4.320 -0.013 0.000 0.282 294 K C 0.390 177.024 176.600 0.057 0.000 1.035 294 K CA 0.116 56.369 56.287 -0.056 0.000 0.973 294 K CB 0.417 32.917 32.500 -0.000 0.000 0.957 294 K HN 0.289 nan 8.250 nan 0.000 0.474 295 I N 1.869 122.450 120.570 0.017 0.000 4.791 295 I HA 0.210 4.372 4.170 -0.013 0.000 0.235 295 I C 0.062 176.151 176.117 -0.047 0.000 1.007 295 I CA -0.081 61.301 61.300 0.136 0.000 1.764 295 I CB -0.500 37.549 38.000 0.082 0.000 1.526 295 I HN 0.508 nan 8.210 nan 0.000 0.462 296 E N 0.600 120.729 120.200 -0.117 0.000 2.242 296 E HA 0.611 4.953 4.350 -0.013 0.000 0.275 296 E C -1.183 175.340 176.600 -0.128 0.000 1.002 296 E CA -0.470 55.849 56.400 -0.135 0.000 0.841 296 E CB 1.811 31.451 29.700 -0.099 0.000 1.109 296 E HN 0.139 nan 8.360 nan 0.000 0.394 297 V N 4.160 124.018 119.914 -0.094 0.000 2.719 297 V HA 0.212 4.324 4.120 -0.013 0.000 0.289 297 V C 0.181 176.241 176.094 -0.057 0.000 1.167 297 V CA 0.496 62.745 62.300 -0.086 0.000 0.929 297 V CB 1.267 33.051 31.823 -0.064 0.000 1.050 297 V HN 0.862 nan 8.190 nan 0.000 0.448 298 S N 4.715 120.384 115.700 -0.053 0.000 2.387 298 S HA 0.389 4.851 4.470 -0.013 0.000 0.221 298 S C 1.118 175.695 174.600 -0.039 0.000 1.041 298 S CA 0.987 59.167 58.200 -0.032 0.000 0.959 298 S CB 0.461 63.652 63.200 -0.014 0.000 0.843 298 S HN 1.483 nan 8.310 nan 0.000 0.488 299 G N 1.696 110.456 108.800 -0.067 0.000 2.710 299 G HA2 0.317 4.268 3.960 -0.013 0.000 0.198 299 G HA3 0.317 4.268 3.960 -0.013 0.000 0.198 299 G C -0.230 174.562 174.900 -0.179 0.000 1.797 299 G CA 0.359 45.406 45.100 -0.088 0.000 0.759 299 G HN 0.514 nan 8.290 nan 0.000 0.808 300 D N 0.105 120.337 120.400 -0.280 0.000 2.363 300 D HA 0.308 4.940 4.640 -0.013 0.000 0.214 300 D C 0.879 176.909 176.300 -0.450 0.000 1.093 300 D CA 0.014 53.688 54.000 -0.543 0.000 0.837 300 D CB 0.703 40.916 40.800 -0.979 0.000 0.948 300 D HN 0.225 nan 8.370 nan 0.000 0.507 301 S N -0.213 115.336 115.700 -0.253 0.000 2.580 301 S HA 0.335 4.797 4.470 -0.013 0.000 0.274 301 S C -1.163 173.339 174.600 -0.164 0.000 1.329 301 S CA -0.635 57.446 58.200 -0.199 0.000 1.036 301 S CB 0.375 63.475 63.200 -0.166 0.000 0.919 301 S HN 0.332 nan 8.310 nan 0.000 0.515 302 Y N 4.887 124.990 120.300 -0.327 0.000 2.322 302 Y HA 0.539 5.081 4.550 -0.012 0.000 0.324 302 Y C -0.928 174.747 175.900 -0.376 0.000 1.027 302 Y CA -0.962 56.991 58.100 -0.245 0.000 1.179 302 Y CB 1.074 39.523 38.460 -0.018 0.000 1.136 302 Y HN 0.784 nan 8.280 nan 0.000 0.449 303 M N 5.510 124.667 119.600 -0.738 0.000 2.327 303 M HA 0.830 5.302 4.480 -0.013 0.000 0.298 303 M C -2.209 173.781 176.300 -0.517 0.000 1.065 303 M CA -0.922 53.992 55.300 -0.643 0.000 0.916 303 M CB 1.752 33.902 32.600 -0.750 0.000 1.630 303 M HN 0.113 nan 8.290 nan 0.000 0.442 304 V N 2.897 122.609 119.914 -0.336 0.000 2.540 304 V HA 0.733 4.845 4.120 -0.013 0.000 0.302 304 V C -0.716 175.302 176.094 -0.126 0.000 1.035 304 V CA -0.866 61.294 62.300 -0.235 0.000 0.873 304 V CB 1.792 33.499 31.823 -0.194 0.000 0.992 304 V HN 0.843 nan 8.190 nan 0.000 0.428 305 V N 3.449 123.301 119.914 -0.102 0.000 2.713 305 V HA 0.426 4.538 4.120 -0.013 0.000 0.307 305 V C 1.129 177.182 176.094 -0.068 0.000 1.052 305 V CA 0.528 62.788 62.300 -0.066 0.000 0.967 305 V CB 2.295 34.090 31.823 -0.048 0.000 1.019 305 V HN 0.990 nan 8.190 nan 0.000 0.459 306 S N 3.275 118.946 115.700 -0.048 0.000 2.556 306 S HA 0.180 4.642 4.470 -0.013 0.000 0.216 306 S C 1.378 175.950 174.600 -0.047 0.000 0.970 306 S CA 0.467 58.644 58.200 -0.039 0.000 0.912 306 S CB -0.208 62.998 63.200 0.009 0.000 0.790 306 S HN 1.061 nan 8.310 nan 0.000 0.504 307 G N 1.271 110.034 108.800 -0.063 0.000 3.374 307 G HA2 0.241 4.192 3.960 -0.013 0.000 0.252 307 G HA3 0.241 4.192 3.960 -0.013 0.000 0.252 307 G C 0.290 175.159 174.900 -0.052 0.000 1.326 307 G CA -0.215 44.837 45.100 -0.080 0.000 1.133 307 G HN 0.377 nan 8.290 nan 0.000 0.528 308 V N 0.737 120.625 119.914 -0.044 0.000 3.032 308 V HA 0.035 4.147 4.120 -0.013 0.000 0.307 308 V C -0.273 175.802 176.094 -0.031 0.000 1.097 308 V CA -0.985 61.294 62.300 -0.035 0.000 1.191 308 V CB 1.530 33.332 31.823 -0.035 0.000 0.964 308 V HN 0.238 nan 8.190 nan 0.000 0.494 309 P HA -0.183 nan 4.420 nan 0.000 0.222 309 P C 0.409 177.699 177.300 -0.017 0.000 1.157 309 P CA 2.310 65.397 63.100 -0.021 0.000 0.905 309 P CB -0.129 31.557 31.700 -0.024 0.000 0.792 310 R N 0.724 121.215 120.500 -0.015 0.000 2.230 310 R HA 0.415 4.747 4.340 -0.013 0.000 0.337 310 R C -2.520 173.776 176.300 -0.008 0.000 1.063 310 R CA -1.823 54.272 56.100 -0.008 0.000 0.935 310 R CB -1.098 29.201 30.300 -0.002 0.000 1.121 310 R HN 0.266 nan 8.270 nan 0.000 0.486 311 P HA 0.552 nan 4.420 nan 0.000 0.288 311 P C -1.092 176.216 177.300 0.013 0.000 1.267 311 P CA -0.762 62.327 63.100 -0.018 0.000 0.815 311 P CB 1.565 33.235 31.700 -0.049 0.000 0.989 312 R N 3.167 123.692 120.500 0.042 0.000 2.711 312 R HA 0.450 4.782 4.340 -0.013 0.000 0.284 312 R C -1.585 174.788 176.300 0.123 0.000 0.968 312 R CA -1.955 54.184 56.100 0.064 0.000 0.924 312 R CB 0.172 30.503 30.300 0.051 0.000 1.162 312 R HN 0.226 nan 8.270 nan 0.000 0.465 313 P HA -0.162 nan 4.420 nan 0.000 0.216 313 P C -0.275 177.068 177.300 0.073 0.000 1.153 313 P CA 1.338 64.504 63.100 0.109 0.000 0.858 313 P CB 0.141 31.871 31.700 0.051 0.000 0.789 314 D N -0.844 119.565 120.400 0.014 0.000 3.134 314 D HA -0.032 4.600 4.640 -0.013 0.000 0.248 314 D C 0.754 176.997 176.300 -0.094 0.000 1.273 314 D CA -0.216 53.740 54.000 -0.072 0.000 0.904 314 D CB -1.092 39.684 40.800 -0.040 0.000 1.089 314 D HN 0.423 nan 8.370 nan 0.000 0.478 315 H N -1.832 117.212 119.070 -0.043 0.000 2.462 315 H HA -0.006 4.542 4.556 -0.013 0.000 0.292 315 H C 1.261 176.549 175.328 -0.066 0.000 1.049 315 H CA 1.104 57.118 56.048 -0.057 0.000 1.334 315 H CB -0.318 29.417 29.762 -0.046 0.000 1.404 315 H HN 0.010 nan 8.280 nan 0.000 0.544 316 T N 0.234 114.466 114.554 -0.537 0.000 2.942 316 T HA -0.079 4.263 4.350 -0.013 0.000 0.265 316 T C 1.493 176.047 174.700 -0.243 0.000 1.062 316 T CA 1.174 63.076 62.100 -0.330 0.000 1.139 316 T CB -0.061 68.575 68.868 -0.386 0.000 0.883 316 T HN 0.321 nan 8.240 nan 0.000 0.468 317 Q N 0.550 120.230 119.800 -0.200 0.000 2.432 317 Q HA 0.396 4.728 4.340 -0.013 0.000 0.205 317 Q C 2.250 178.215 176.000 -0.059 0.000 0.945 317 Q CA 0.549 56.291 55.803 -0.102 0.000 0.924 317 Q CB -0.246 28.532 28.738 0.065 0.000 1.016 317 Q HN 0.526 nan 8.270 nan 0.000 0.503 318 A N -0.281 122.475 122.820 -0.107 0.000 2.016 318 A HA 0.007 4.319 4.320 -0.013 0.000 0.217 318 A C 1.696 179.259 177.584 -0.036 0.000 1.162 318 A CA 0.772 52.723 52.037 -0.142 0.000 0.662 318 A CB -0.134 18.763 19.000 -0.172 0.000 0.812 318 A HN 0.346 nan 8.150 nan 0.000 0.450 319 L N -1.398 119.817 121.223 -0.013 0.000 2.416 319 L HA 0.102 4.434 4.340 -0.013 0.000 0.216 319 L C 2.821 179.736 176.870 0.075 0.000 1.098 319 L CA 0.614 55.505 54.840 0.085 0.000 0.840 319 L CB -0.185 41.903 42.059 0.048 0.000 0.981 319 L HN 0.376 nan 8.230 nan 0.000 0.462 320 A N 0.879 123.655 122.820 -0.072 0.000 1.933 320 A HA -0.224 4.088 4.320 -0.013 0.000 0.218 320 A C 1.926 179.513 177.584 0.005 0.000 1.175 320 A CA 1.955 53.868 52.037 -0.208 0.000 0.628 320 A CB -0.390 18.160 19.000 -0.749 0.000 0.814 320 A HN 0.568 nan 8.150 nan 0.000 0.444 321 D N -1.878 118.610 120.400 0.147 0.000 2.305 321 D HA -0.069 4.563 4.640 -0.013 0.000 0.206 321 D C 1.602 178.029 176.300 0.212 0.000 0.974 321 D CA 0.441 54.578 54.000 0.228 0.000 0.871 321 D CB -0.579 40.370 40.800 0.248 0.000 0.947 321 D HN 0.369 nan 8.370 nan 0.000 0.516 322 F N 1.950 121.940 119.950 0.067 0.000 2.325 322 F HA 0.235 4.754 4.527 -0.014 0.000 0.299 322 F C 2.250 178.088 175.800 0.064 0.000 1.090 322 F CA 0.924 58.971 58.000 0.078 0.000 1.392 322 F CB -0.078 38.963 39.000 0.069 0.000 1.053 322 F HN 0.038 nan 8.300 nan 0.000 0.521 323 A N -0.134 122.695 122.820 0.015 0.000 2.167 323 A HA 0.051 4.362 4.320 -0.013 0.000 0.214 323 A C 2.091 179.634 177.584 -0.067 0.000 1.151 323 A CA 0.821 52.814 52.037 -0.075 0.000 0.735 323 A CB -0.863 18.136 19.000 -0.001 0.000 0.802 323 A HN 0.462 nan 8.150 nan 0.000 0.467 324 L N -0.973 120.242 121.223 -0.015 0.000 2.240 324 L HA -0.060 4.272 4.340 -0.013 0.000 0.211 324 L C 1.277 178.137 176.870 -0.016 0.000 1.106 324 L CA 0.909 55.757 54.840 0.012 0.000 0.793 324 L CB -0.237 41.862 42.059 0.066 0.000 0.927 324 L HN 0.198 nan 8.230 nan 0.000 0.446 325 D N -0.972 119.391 120.400 -0.061 0.000 2.333 325 D HA -0.032 4.600 4.640 -0.013 0.000 0.208 325 D C 2.225 178.494 176.300 -0.050 0.000 0.984 325 D CA 0.418 54.386 54.000 -0.054 0.000 0.873 325 D CB 0.169 40.944 40.800 -0.042 0.000 0.935 325 D HN 0.087 nan 8.370 nan 0.000 0.521 326 M N 0.082 119.595 119.600 -0.144 0.000 2.213 326 M HA -0.070 4.402 4.480 -0.013 0.000 0.263 326 M C 1.439 177.761 176.300 0.036 0.000 1.062 326 M CA 1.283 56.525 55.300 -0.098 0.000 1.105 326 M CB -0.690 31.737 32.600 -0.289 0.000 1.385 326 M HN 0.006 nan 8.290 nan 0.000 0.417 327 T N -1.122 113.432 114.554 -0.000 0.000 3.039 327 T HA 0.006 4.348 4.350 -0.013 0.000 0.250 327 T C 1.597 176.306 174.700 0.016 0.000 1.052 327 T CA 0.776 62.885 62.100 0.016 0.000 1.125 327 T CB -0.208 68.662 68.868 0.004 0.000 0.908 327 T HN 0.239 nan 8.240 nan 0.000 0.473 328 N N 1.611 120.315 118.700 0.007 0.000 2.084 328 N HA -0.090 4.642 4.740 -0.013 0.000 0.190 328 N C 1.751 177.250 175.510 -0.018 0.000 1.030 328 N CA 1.184 54.233 53.050 -0.002 0.000 0.849 328 N CB -0.584 37.904 38.487 0.000 0.000 1.012 328 N HN 0.158 nan 8.380 nan 0.000 0.423 329 V N 0.656 120.552 119.914 -0.030 0.000 2.307 329 V HA -0.044 4.068 4.120 -0.013 0.000 0.245 329 V C 1.504 177.522 176.094 -0.128 0.000 1.045 329 V CA 1.639 63.877 62.300 -0.104 0.000 1.024 329 V CB -1.113 30.592 31.823 -0.196 0.000 0.651 329 V HN 0.455 nan 8.190 nan 0.000 0.449 330 A N -0.711 122.069 122.820 -0.066 0.000 2.958 330 A HA 0.594 4.906 4.320 -0.013 0.000 0.247 330 A C 1.221 178.797 177.584 -0.014 0.000 1.679 330 A CA 0.853 52.866 52.037 -0.041 0.000 1.345 330 A CB -0.662 18.389 19.000 0.085 0.000 1.013 330 A HN 0.591 nan 8.150 nan 0.000 0.641 331 A N -1.367 121.436 122.820 -0.029 0.000 2.334 331 A HA 0.169 4.481 4.320 -0.013 0.000 0.184 331 A C 1.686 179.259 177.584 -0.018 0.000 1.594 331 A CA 0.118 52.147 52.037 -0.014 0.000 1.162 331 A CB 0.028 19.024 19.000 -0.007 0.000 1.426 331 A HN 0.333 nan 8.150 nan 0.000 0.494 332 Q N -0.050 119.731 119.800 -0.031 0.000 2.123 332 Q HA 0.070 4.402 4.340 -0.013 0.000 0.199 332 Q C 0.015 176.004 176.000 -0.019 0.000 0.966 332 Q CA 0.750 56.537 55.803 -0.027 0.000 0.845 332 Q CB -0.138 28.578 28.738 -0.038 0.000 0.907 332 Q HN 0.391 nan 8.270 nan 0.000 0.439 333 L N 1.929 123.140 121.223 -0.021 0.000 2.363 333 L HA 0.124 4.456 4.340 -0.013 0.000 0.286 333 L C 1.094 177.969 176.870 0.009 0.000 1.106 333 L CA 0.803 55.645 54.840 0.003 0.000 0.859 333 L CB 0.521 42.587 42.059 0.011 0.000 1.223 333 L HN 0.163 nan 8.230 nan 0.000 0.446 334 K N 1.133 121.535 120.400 0.004 0.000 2.567 334 K HA 0.100 4.411 4.320 -0.013 0.000 0.199 334 K C -0.174 176.412 176.600 -0.024 0.000 1.412 334 K CA -0.206 56.075 56.287 -0.010 0.000 1.020 334 K CB 0.858 33.352 32.500 -0.011 0.000 1.487 334 K HN 0.461 nan 8.250 nan 0.000 0.531 335 D N 2.165 122.557 120.400 -0.013 0.000 2.193 335 D HA 0.254 4.886 4.640 -0.013 0.000 0.244 335 D C -2.134 174.167 176.300 0.002 0.000 1.064 335 D CA -1.873 52.114 54.000 -0.021 0.000 0.845 335 D CB 1.402 42.194 40.800 -0.013 0.000 1.148 335 D HN 0.028 nan 8.370 nan 0.000 0.464 336 P HA 0.459 nan 4.420 nan 0.000 0.297 336 P C -0.858 176.328 177.300 -0.189 0.000 1.307 336 P CA -0.628 62.414 63.100 -0.096 0.000 0.773 336 P CB 0.532 32.175 31.700 -0.095 0.000 1.265 337 R N -1.550 118.837 120.500 -0.187 0.000 1.756 337 R HA -0.089 4.243 4.340 -0.013 0.000 0.379 337 R C 0.303 176.519 176.300 -0.140 0.000 1.251 337 R CA 0.923 56.902 56.100 -0.203 0.000 1.119 337 R CB -2.442 27.648 30.300 -0.350 0.000 3.262 337 R HN 0.919 nan 8.270 nan 0.000 0.487 338 G N 2.952 111.697 108.800 -0.092 0.000 2.367 338 G HA2 0.306 4.258 3.960 -0.013 0.000 0.280 338 G HA3 0.306 4.258 3.960 -0.013 0.000 0.280 338 G C 0.348 175.218 174.900 -0.050 0.000 1.175 338 G CA -0.298 44.766 45.100 -0.059 0.000 1.001 338 G HN 0.679 nan 8.290 nan 0.000 0.437 339 N N 2.666 121.344 118.700 -0.037 0.000 2.296 339 N HA 0.647 5.379 4.740 -0.013 0.000 0.294 339 N C -2.319 173.192 175.510 0.000 0.000 1.033 339 N CA -1.543 51.496 53.050 -0.017 0.000 0.839 339 N CB 2.669 41.149 38.487 -0.012 0.000 1.395 339 N HN 0.250 nan 8.380 nan 0.000 0.479 340 P HA 0.151 nan 4.420 nan 0.000 0.286 340 P C -0.723 176.593 177.300 0.027 0.000 1.293 340 P CA -0.595 62.514 63.100 0.015 0.000 0.770 340 P CB 0.605 32.314 31.700 0.015 0.000 1.206 341 V N 0.851 120.782 119.914 0.027 0.000 2.260 341 V HA 0.192 4.304 4.120 -0.013 0.000 0.263 341 V C -1.914 174.202 176.094 0.036 0.000 1.036 341 V CA -0.825 61.495 62.300 0.034 0.000 0.874 341 V CB 0.482 32.320 31.823 0.026 0.000 1.116 341 V HN 0.549 nan 8.190 nan 0.000 0.454 342 P HA 0.266 nan 4.420 nan 0.000 0.236 342 P C -0.161 177.172 177.300 0.055 0.000 1.749 342 P CA -0.329 62.800 63.100 0.047 0.000 0.994 342 P CB 0.494 32.226 31.700 0.054 0.000 1.599 343 L N 1.057 122.309 121.223 0.048 0.000 2.410 343 L HA 0.230 4.561 4.340 -0.013 0.000 0.273 343 L C 0.170 177.057 176.870 0.028 0.000 1.152 343 L CA 0.143 55.009 54.840 0.043 0.000 0.855 343 L CB 0.330 42.399 42.059 0.017 0.000 1.129 343 L HN -0.040 nan 8.230 nan 0.000 0.463 344 R N 4.359 124.881 120.500 0.037 0.000 2.343 344 R HA 0.649 4.981 4.340 -0.013 0.000 0.320 344 R C -1.396 174.924 176.300 0.034 0.000 0.956 344 R CA -0.798 55.319 56.100 0.028 0.000 0.836 344 R CB 1.798 32.116 30.300 0.030 0.000 1.151 344 R HN 0.443 nan 8.270 nan 0.000 0.450 345 V N 1.679 121.602 119.914 0.015 0.000 2.540 345 V HA 0.697 4.809 4.120 -0.013 0.000 0.302 345 V C 0.251 176.352 176.094 0.011 0.000 1.035 345 V CA -0.844 61.469 62.300 0.022 0.000 0.873 345 V CB 2.039 33.858 31.823 -0.006 0.000 0.992 345 V HN 0.946 nan 8.190 nan 0.000 0.428 346 G N 4.167 112.988 108.800 0.034 0.000 2.566 346 G HA2 0.687 4.639 3.960 -0.013 0.000 0.311 346 G HA3 0.687 4.639 3.960 -0.013 0.000 0.311 346 G C -1.398 173.504 174.900 0.002 0.000 1.322 346 G CA -0.445 44.641 45.100 -0.023 0.000 0.969 346 G HN 0.414 nan 8.290 nan 0.000 0.490 347 L N 0.556 121.762 121.223 -0.028 0.000 2.313 347 L HA 0.955 5.287 4.340 -0.013 0.000 0.268 347 L C 0.288 177.141 176.870 -0.028 0.000 1.010 347 L CA -0.697 54.138 54.840 -0.009 0.000 0.814 347 L CB 1.784 43.842 42.059 -0.002 0.000 1.304 347 L HN 0.846 nan 8.230 nan 0.000 0.441 348 A N 0.460 123.274 122.820 -0.009 0.000 2.581 348 A HA 0.595 4.907 4.320 -0.013 0.000 0.294 348 A C -1.067 176.522 177.584 0.008 0.000 1.035 348 A CA -0.322 51.711 52.037 -0.006 0.000 0.684 348 A CB 1.684 20.658 19.000 -0.043 0.000 1.282 348 A HN 0.570 nan 8.150 nan 0.000 0.417 349 T N -0.568 114.000 114.554 0.023 0.000 2.900 349 T HA 0.896 5.238 4.350 -0.013 0.000 0.303 349 T C 0.060 174.774 174.700 0.024 0.000 1.142 349 T CA 0.838 62.960 62.100 0.036 0.000 1.007 349 T CB 1.622 70.537 68.868 0.078 0.000 1.156 349 T HN 2.640 nan 8.240 nan 0.000 0.490 350 G N 2.770 111.571 108.800 0.002 0.000 2.367 350 G HA2 0.367 4.319 3.960 -0.013 0.000 0.272 350 G HA3 0.367 4.319 3.960 -0.013 0.000 0.272 350 G C -3.222 171.619 174.900 -0.099 0.000 1.271 350 G CA -0.673 44.413 45.100 -0.023 0.000 0.893 350 G HN 0.658 nan 8.290 nan 0.000 0.485 351 P HA 0.488 nan 4.420 nan 0.000 0.276 351 P C -0.676 176.404 177.300 -0.367 0.000 1.243 351 P CA 0.031 62.911 63.100 -0.367 0.000 0.768 351 P CB 1.564 33.047 31.700 -0.362 0.000 0.856 352 V N 4.758 124.420 119.914 -0.420 0.000 2.577 352 V HA 0.325 4.437 4.120 -0.013 0.000 0.303 352 V C 0.059 176.020 176.094 -0.222 0.000 1.042 352 V CA -0.842 61.310 62.300 -0.246 0.000 0.872 352 V CB 2.439 34.170 31.823 -0.152 0.000 0.998 352 V HN 0.405 nan 8.190 nan 0.000 0.423 353 V N 4.541 124.409 119.914 -0.075 0.000 2.715 353 V HA 0.929 5.041 4.120 -0.013 0.000 0.310 353 V C 0.369 176.514 176.094 0.085 0.000 1.054 353 V CA -0.267 62.059 62.300 0.043 0.000 0.928 353 V CB 1.967 33.888 31.823 0.163 0.000 1.007 353 V HN 1.136 nan 8.190 nan 0.000 0.437 354 A N 4.458 127.328 122.820 0.084 0.000 2.363 354 A HA 0.678 4.990 4.320 -0.013 0.000 0.270 354 A C 1.048 178.690 177.584 0.097 0.000 1.121 354 A CA 0.332 52.423 52.037 0.091 0.000 0.800 354 A CB 0.889 19.933 19.000 0.073 0.000 1.052 354 A HN 1.430 nan 8.150 nan 0.000 0.493 355 G N 0.238 109.102 108.800 0.108 0.000 2.670 355 G HA2 0.270 4.222 3.960 -0.013 0.000 0.215 355 G HA3 0.270 4.222 3.960 -0.013 0.000 0.215 355 G C 0.689 175.626 174.900 0.062 0.000 1.359 355 G CA 0.711 45.857 45.100 0.076 0.000 0.897 355 G HN 1.840 nan 8.290 nan 0.000 0.552 356 V N -0.128 119.838 119.914 0.087 0.000 4.955 356 V HA -0.155 3.957 4.120 -0.013 0.000 0.387 356 V C -0.361 175.759 176.094 0.043 0.000 0.686 356 V CA 0.007 62.358 62.300 0.084 0.000 1.517 356 V CB -0.735 31.139 31.823 0.084 0.000 1.817 356 V HN 0.353 nan 8.190 nan 0.000 0.470 357 V N 7.366 127.296 119.914 0.028 0.000 2.370 357 V HA 0.679 4.791 4.120 -0.013 0.000 0.279 357 V C 1.120 177.224 176.094 0.016 0.000 1.029 357 V CA 0.231 62.532 62.300 0.002 0.000 0.870 357 V CB 1.600 33.404 31.823 -0.033 0.000 0.984 357 V HN 1.073 nan 8.190 nan 0.000 0.451 358 G N 3.929 112.738 108.800 0.014 0.000 2.378 358 G HA2 0.447 4.399 3.960 -0.013 0.000 0.255 358 G HA3 0.447 4.399 3.960 -0.013 0.000 0.255 358 G C 0.388 175.299 174.900 0.018 0.000 1.270 358 G CA 0.744 45.857 45.100 0.022 0.000 0.876 358 G HN 1.608 nan 8.290 nan 0.000 0.521 359 S N 2.260 117.981 115.700 0.034 0.000 3.175 359 S HA -0.397 4.065 4.470 -0.013 0.000 0.637 359 S C 1.683 176.292 174.600 0.015 0.000 2.824 359 S CA 2.325 60.546 58.200 0.036 0.000 3.014 359 S CB -0.711 62.504 63.200 0.025 0.000 0.331 359 S HN 2.773 nan 8.310 nan 0.000 1.796 360 R N -2.027 118.480 120.500 0.012 0.000 3.793 360 R HA -0.283 4.049 4.340 -0.013 0.000 0.318 360 R C 0.199 176.461 176.300 -0.062 0.000 0.729 360 R CA 3.326 59.414 56.100 -0.019 0.000 1.731 360 R CB -2.233 28.047 30.300 -0.035 0.000 1.879 360 R HN 2.458 nan 8.270 nan 0.000 0.498 361 R N 0.860 121.312 120.500 -0.080 0.000 2.536 361 R HA 0.517 4.849 4.340 -0.013 0.000 0.269 361 R C -0.723 175.486 176.300 -0.152 0.000 1.113 361 R CA -0.177 55.782 56.100 -0.235 0.000 0.948 361 R CB 0.097 30.243 30.300 -0.256 0.000 1.237 361 R HN 0.464 nan 8.270 nan 0.000 0.441 362 F N 1.930 121.886 119.950 0.010 0.000 2.464 362 F HA 0.676 5.197 4.527 -0.010 0.000 0.353 362 F C 0.749 176.567 175.800 0.030 0.000 1.191 362 F CA -0.882 57.135 58.000 0.028 0.000 1.147 362 F CB 0.399 39.418 39.000 0.032 0.000 1.294 362 F HN 0.856 nan 8.300 nan 0.000 0.583 363 R N 2.915 123.484 120.500 0.114 0.000 2.664 363 R HA 0.293 4.625 4.340 -0.013 0.000 0.266 363 R C -1.264 175.090 176.300 0.091 0.000 1.046 363 R CA -0.810 55.312 56.100 0.036 0.000 0.885 363 R CB 0.514 30.744 30.300 -0.118 0.000 1.254 363 R HN 0.580 nan 8.270 nan 0.000 0.465 364 Y N -0.797 119.530 120.300 0.045 0.000 2.539 364 Y HA 0.409 4.951 4.550 -0.013 0.000 0.284 364 Y C 0.545 176.471 175.900 0.044 0.000 1.134 364 Y CA -0.183 57.940 58.100 0.038 0.000 1.251 364 Y CB -0.150 38.331 38.460 0.035 0.000 1.260 364 Y HN 0.698 nan 8.280 nan 0.000 0.528 365 C N 0.171 119.231 119.300 -0.401 0.000 0.168 365 C HA -0.029 4.423 4.460 -0.013 0.000 0.017 365 C C -0.132 174.890 174.990 0.053 0.000 0.171 365 C CA -0.660 58.256 59.018 -0.171 0.000 0.499 365 C CB -1.448 26.277 27.740 -0.026 0.000 3.212 365 C HN 0.709 nan 8.230 nan 0.000 1.118 366 V N 2.369 122.351 119.914 0.113 0.000 2.752 366 V HA 0.834 4.946 4.120 -0.013 0.000 0.302 366 V C -1.305 174.917 176.094 0.214 0.000 1.133 366 V CA -0.277 62.104 62.300 0.136 0.000 0.919 366 V CB 1.894 33.752 31.823 0.058 0.000 1.026 366 V HN 0.894 nan 8.190 nan 0.000 0.429 367 W N 5.432 126.722 121.300 -0.017 0.000 3.031 367 W HA 0.822 5.481 4.660 -0.001 0.000 0.337 367 W C -0.080 176.422 176.519 -0.028 0.000 1.187 367 W CA 0.187 57.522 57.345 -0.017 0.000 1.166 367 W CB 2.501 31.956 29.460 -0.009 0.000 1.437 367 W HN 1.100 nan 8.180 nan 0.000 0.551 368 G N 1.597 110.387 108.800 -0.017 0.000 2.337 368 G HA2 -0.047 3.905 3.960 -0.013 0.000 0.298 368 G HA3 -0.047 3.905 3.960 -0.013 0.000 0.298 368 G C -0.553 174.294 174.900 -0.088 0.000 1.335 368 G CA -0.113 44.986 45.100 -0.001 0.000 0.875 368 G HN 0.369 nan 8.290 nan 0.000 0.579 369 D N -0.497 119.877 120.400 -0.042 0.000 2.144 369 D HA 0.101 4.733 4.640 -0.013 0.000 0.200 369 D C 2.592 178.843 176.300 -0.082 0.000 0.978 369 D CA 2.358 56.335 54.000 -0.038 0.000 0.833 369 D CB -0.049 40.756 40.800 0.008 0.000 0.961 369 D HN 0.672 nan 8.370 nan 0.000 0.470 370 A N -0.187 122.577 122.820 -0.092 0.000 1.898 370 A HA -0.073 4.239 4.320 -0.013 0.000 0.216 370 A C 2.406 179.914 177.584 -0.126 0.000 1.181 370 A CA 1.385 53.369 52.037 -0.088 0.000 0.620 370 A CB -0.661 18.296 19.000 -0.072 0.000 0.819 370 A HN 0.182 nan 8.150 nan 0.000 0.442 371 V N 0.817 120.627 119.914 -0.174 0.000 2.490 371 V HA -0.224 3.888 4.120 -0.013 0.000 0.250 371 V C 2.302 178.219 176.094 -0.295 0.000 1.061 371 V CA 2.176 64.345 62.300 -0.218 0.000 1.064 371 V CB -1.151 30.495 31.823 -0.295 0.000 0.670 371 V HN 0.676 nan 8.190 nan 0.000 0.461 372 N N 0.773 119.282 118.700 -0.319 0.000 2.250 372 N HA -0.109 4.623 4.740 -0.013 0.000 0.181 372 N C 1.498 176.862 175.510 -0.244 0.000 1.017 372 N CA 1.500 54.366 53.050 -0.307 0.000 0.866 372 N CB 0.000 38.345 38.487 -0.237 0.000 0.985 372 N HN 0.460 nan 8.380 nan 0.000 0.429 373 V N -2.792 117.007 119.914 -0.191 0.000 3.649 373 V HA 0.468 4.580 4.120 -0.013 0.000 0.275 373 V C 1.515 177.474 176.094 -0.225 0.000 1.281 373 V CA 0.779 62.974 62.300 -0.176 0.000 1.143 373 V CB -0.434 31.333 31.823 -0.094 0.000 0.892 373 V HN 0.222 nan 8.190 nan 0.000 0.441 374 A N 1.369 124.044 122.820 -0.241 0.000 2.132 374 A HA 0.110 4.422 4.320 -0.013 0.000 0.213 374 A C 2.355 179.661 177.584 -0.463 0.000 1.154 374 A CA 1.238 53.138 52.037 -0.228 0.000 0.753 374 A CB -0.280 18.675 19.000 -0.075 0.000 0.826 374 A HN 0.783 nan 8.150 nan 0.000 0.469 375 S N 1.029 116.317 115.700 -0.686 0.000 2.404 375 S HA -0.142 4.320 4.470 -0.013 0.000 0.223 375 S C 2.016 176.251 174.600 -0.608 0.000 1.040 375 S CA 0.672 58.219 58.200 -1.089 0.000 0.957 375 S CB -0.547 62.083 63.200 -0.950 0.000 0.826 375 S HN 0.723 nan 8.310 nan 0.000 0.491 376 R N 0.818 121.069 120.500 -0.414 0.000 2.152 376 R HA 0.051 4.383 4.340 -0.013 0.000 0.232 376 R C 1.968 178.074 176.300 -0.322 0.000 1.117 376 R CA 1.294 57.210 56.100 -0.306 0.000 0.981 376 R CB -0.731 29.424 30.300 -0.242 0.000 0.870 376 R HN 0.329 nan 8.270 nan 0.000 0.451 377 M N 1.293 120.669 119.600 -0.373 0.000 2.175 377 M HA -0.079 4.393 4.480 -0.013 0.000 0.264 377 M C 2.233 178.387 176.300 -0.245 0.000 1.063 377 M CA 1.443 56.520 55.300 -0.371 0.000 1.119 377 M CB -0.856 31.531 32.600 -0.355 0.000 1.377 377 M HN 0.314 nan 8.290 nan 0.000 0.415 378 E N 1.093 121.163 120.200 -0.218 0.000 2.016 378 E HA -0.123 4.219 4.350 -0.013 0.000 0.190 378 E C 1.897 178.442 176.600 -0.093 0.000 0.985 378 E CA 1.913 58.254 56.400 -0.099 0.000 0.802 378 E CB 0.011 29.713 29.700 0.004 0.000 0.762 378 E HN 0.507 nan 8.360 nan 0.000 0.448 379 S N 0.217 115.833 115.700 -0.139 0.000 2.387 379 S HA -0.137 4.325 4.470 -0.013 0.000 0.230 379 S C 1.538 176.089 174.600 -0.082 0.000 1.035 379 S CA 1.596 59.739 58.200 -0.096 0.000 1.014 379 S CB -0.899 62.230 63.200 -0.118 0.000 0.836 379 S HN 0.361 nan 8.310 nan 0.000 0.466 380 T N 0.468 114.953 114.554 -0.116 0.000 3.355 380 T HA 0.526 4.868 4.350 -0.013 0.000 0.376 380 T C -1.016 173.621 174.700 -0.104 0.000 1.683 380 T CA -0.729 61.313 62.100 -0.097 0.000 1.269 380 T CB 0.315 69.119 68.868 -0.106 0.000 1.158 380 T HN 0.124 nan 8.240 nan 0.000 0.703 381 D N 0.942 121.301 120.400 -0.067 0.000 2.780 381 D HA 0.429 5.061 4.640 -0.013 0.000 0.242 381 D C -0.419 175.866 176.300 -0.025 0.000 1.135 381 D CA -0.298 53.669 54.000 -0.055 0.000 0.859 381 D CB 2.954 43.724 40.800 -0.050 0.000 1.530 381 D HN 0.373 nan 8.370 nan 0.000 0.493 382 S N 0.941 116.630 115.700 -0.017 0.000 2.607 382 S HA 0.386 4.848 4.470 -0.013 0.000 0.272 382 S C 1.900 176.501 174.600 0.003 0.000 1.166 382 S CA 0.318 58.516 58.200 -0.003 0.000 1.021 382 S CB 0.468 63.669 63.200 0.001 0.000 1.113 382 S HN 0.506 nan 8.310 nan 0.000 0.531 383 V N -0.624 119.295 119.914 0.008 0.000 1.578 383 V HA -0.280 3.832 4.120 -0.013 0.000 0.128 383 V C 1.103 177.205 176.094 0.013 0.000 1.207 383 V CA 2.076 64.383 62.300 0.011 0.000 2.497 383 V CB -1.981 29.849 31.823 0.012 0.000 0.879 383 V HN 1.990 nan 8.190 nan 0.000 0.464 384 G N -0.051 108.756 108.800 0.012 0.000 3.181 384 G HA2 0.354 4.306 3.960 -0.013 0.000 0.230 384 G HA3 0.354 4.306 3.960 -0.013 0.000 0.230 384 G C -0.544 174.363 174.900 0.013 0.000 2.154 384 G CA 0.074 45.183 45.100 0.015 0.000 1.020 384 G HN 0.986 nan 8.290 nan 0.000 0.494 385 Q N -0.753 119.053 119.800 0.009 0.000 2.814 385 Q HA 0.748 5.080 4.340 -0.013 0.000 0.283 385 Q C -0.447 175.555 176.000 0.004 0.000 1.071 385 Q CA -1.227 54.582 55.803 0.010 0.000 0.849 385 Q CB 1.670 30.418 28.738 0.017 0.000 1.437 385 Q HN 0.234 nan 8.270 nan 0.000 0.492 386 I N 1.250 121.826 120.570 0.009 0.000 2.371 386 I HA 0.113 4.275 4.170 -0.013 0.000 0.290 386 I C -0.160 175.961 176.117 0.008 0.000 1.028 386 I CA 0.155 61.458 61.300 0.005 0.000 1.345 386 I CB 0.866 38.872 38.000 0.010 0.000 1.407 386 I HN 0.366 nan 8.210 nan 0.000 0.501 387 Q N 5.612 125.399 119.800 -0.020 0.000 2.325 387 Q HA 0.633 4.965 4.340 -0.013 0.000 0.262 387 Q C -1.591 174.394 176.000 -0.025 0.000 0.968 387 Q CA -0.542 55.236 55.803 -0.041 0.000 0.877 387 Q CB 1.376 30.029 28.738 -0.141 0.000 1.253 387 Q HN 0.574 nan 8.270 nan 0.000 0.448 388 V N 6.873 126.829 119.914 0.070 0.000 2.581 388 V HA 0.577 4.689 4.120 -0.013 0.000 0.303 388 V C -2.140 174.114 176.094 0.266 0.000 1.041 388 V CA -1.700 60.675 62.300 0.124 0.000 0.907 388 V CB 1.589 33.499 31.823 0.146 0.000 0.994 388 V HN 0.836 nan 8.190 nan 0.000 0.442 389 P HA 0.335 nan 4.420 nan 0.000 0.284 389 P C -0.001 177.554 177.300 0.426 0.000 1.292 389 P CA -0.381 63.016 63.100 0.494 0.000 0.800 389 P CB 1.301 33.204 31.700 0.338 0.000 1.188 390 D N -0.263 120.364 120.400 0.379 0.000 2.144 390 D HA -0.144 4.488 4.640 -0.013 0.000 0.199 390 D C 1.668 178.117 176.300 0.249 0.000 0.984 390 D CA 1.264 55.435 54.000 0.284 0.000 0.834 390 D CB -0.006 40.880 40.800 0.144 0.000 0.955 390 D HN 0.403 nan 8.370 nan 0.000 0.465 391 E N 0.688 121.004 120.200 0.194 0.000 2.038 391 E HA -0.124 4.218 4.350 -0.013 0.000 0.195 391 E C 2.458 179.112 176.600 0.091 0.000 1.000 391 E CA 0.588 57.064 56.400 0.127 0.000 0.803 391 E CB -0.397 29.367 29.700 0.106 0.000 0.750 391 E HN 0.178 nan 8.360 nan 0.000 0.448 392 V N 0.850 120.820 119.914 0.093 0.000 2.626 392 V HA -0.227 3.885 4.120 -0.013 0.000 0.252 392 V C 2.170 178.267 176.094 0.005 0.000 1.067 392 V CA 1.470 63.783 62.300 0.021 0.000 1.081 392 V CB -0.730 31.100 31.823 0.012 0.000 0.686 392 V HN 0.250 nan 8.190 nan 0.000 0.468 393 Y N 1.211 121.476 120.300 -0.058 0.000 2.421 393 Y HA -0.115 4.426 4.550 -0.014 0.000 0.292 393 Y C 2.391 178.211 175.900 -0.134 0.000 1.136 393 Y CA 1.385 59.388 58.100 -0.162 0.000 1.255 393 Y CB 0.116 38.403 38.460 -0.288 0.000 0.991 393 Y HN 0.253 nan 8.280 nan 0.000 0.552 394 E N 0.287 120.426 120.200 -0.103 0.000 2.299 394 E HA 0.006 4.348 4.350 -0.013 0.000 0.193 394 E C 0.190 176.697 176.600 -0.154 0.000 0.998 394 E CA 0.381 56.691 56.400 -0.151 0.000 0.851 394 E CB 0.092 29.785 29.700 -0.012 0.000 0.795 394 E HN 0.361 nan 8.360 nan 0.000 0.492 395 R N 1.801 122.221 120.500 -0.133 0.000 2.755 395 R HA 0.148 4.480 4.340 -0.013 0.000 0.268 395 R C 0.767 176.987 176.300 -0.134 0.000 1.295 395 R CA -0.016 56.008 56.100 -0.125 0.000 1.379 395 R CB 0.401 30.619 30.300 -0.136 0.000 1.170 395 R HN 0.053 nan 8.270 nan 0.000 0.584 396 L N -1.743 119.431 121.223 -0.082 0.000 3.066 396 L HA 0.321 4.653 4.340 -0.013 0.000 0.272 396 L C 0.185 177.141 176.870 0.143 0.000 1.101 396 L CA 0.173 55.061 54.840 0.080 0.000 1.022 396 L CB -0.635 41.422 42.059 -0.003 0.000 1.600 396 L HN 0.319 nan 8.230 nan 0.000 0.559 397 K N 2.861 123.266 120.400 0.009 0.000 3.156 397 K HA -0.220 4.092 4.320 -0.013 0.000 0.266 397 K C -0.654 175.931 176.600 -0.025 0.000 0.966 397 K CA 0.841 57.123 56.287 -0.009 0.000 0.719 397 K CB -1.630 30.873 32.500 0.004 0.000 1.333 397 K HN 0.541 nan 8.250 nan 0.000 0.468 398 D N 0.088 120.465 120.400 -0.038 0.000 2.704 398 D HA -0.202 4.430 4.640 -0.013 0.000 0.232 398 D C -0.031 176.213 176.300 -0.093 0.000 1.183 398 D CA 1.346 55.313 54.000 -0.055 0.000 0.647 398 D CB -0.455 40.313 40.800 -0.052 0.000 1.013 398 D HN 0.506 nan 8.370 nan 0.000 0.415 399 D N -1.056 119.266 120.400 -0.131 0.000 2.538 399 D HA 0.130 4.762 4.640 -0.013 0.000 0.241 399 D C 0.082 175.947 176.300 -0.726 0.000 1.297 399 D CA 0.047 53.807 54.000 -0.400 0.000 0.804 399 D CB 0.529 41.029 40.800 -0.499 0.000 1.122 399 D HN 0.166 nan 8.370 nan 0.000 0.519 400 F N 0.362 120.283 119.950 -0.048 0.000 2.588 400 F HA 0.400 4.919 4.527 -0.012 0.000 0.310 400 F C -0.078 175.708 175.800 -0.025 0.000 1.082 400 F CA -1.119 56.861 58.000 -0.033 0.000 0.929 400 F CB 2.005 40.981 39.000 -0.039 0.000 1.254 400 F HN -0.432 nan 8.300 nan 0.000 0.455 401 V N 4.303 124.329 119.914 0.186 0.000 2.350 401 V HA 0.488 4.600 4.120 -0.013 0.000 0.276 401 V C -0.563 175.619 176.094 0.147 0.000 1.028 401 V CA -0.459 61.916 62.300 0.125 0.000 0.860 401 V CB 1.063 32.939 31.823 0.089 0.000 0.990 401 V HN 0.460 nan 8.190 nan 0.000 0.453 402 L N 5.272 126.584 121.223 0.148 0.000 2.362 402 L HA 0.741 5.073 4.340 -0.013 0.000 0.271 402 L C -0.240 176.775 176.870 0.241 0.000 1.002 402 L CA -0.575 54.380 54.840 0.192 0.000 0.818 402 L CB 2.029 44.197 42.059 0.182 0.000 1.298 402 L HN 0.474 nan 8.230 nan 0.000 0.420 403 R N 1.331 121.991 120.500 0.267 0.000 2.494 403 R HA 0.376 4.708 4.340 -0.013 0.000 0.305 403 R C -0.670 175.775 176.300 0.243 0.000 0.959 403 R CA -0.590 55.648 56.100 0.229 0.000 0.864 403 R CB 1.317 31.695 30.300 0.131 0.000 1.159 403 R HN 0.641 nan 8.270 nan 0.000 0.446 404 E N 3.082 123.371 120.200 0.148 0.000 2.384 404 E HA -0.006 4.336 4.350 -0.013 0.000 0.266 404 E C 0.024 176.535 176.600 -0.148 0.000 1.012 404 E CA 0.017 56.316 56.400 -0.169 0.000 0.901 404 E CB 0.751 30.354 29.700 -0.161 0.000 0.967 404 E HN 0.402 nan 8.360 nan 0.000 0.435 405 R N 2.656 123.010 120.500 -0.244 0.000 2.013 405 R HA 0.261 4.593 4.340 -0.013 0.000 0.198 405 R C 0.567 176.787 176.300 -0.134 0.000 1.407 405 R CA 1.320 57.349 56.100 -0.117 0.000 1.140 405 R CB 0.252 30.529 30.300 -0.039 0.000 1.011 405 R HN 0.768 nan 8.270 nan 0.000 0.472 406 G N -0.632 108.031 108.800 -0.229 0.000 2.347 406 G HA2 0.040 3.992 3.960 -0.013 0.000 0.224 406 G HA3 0.040 3.992 3.960 -0.013 0.000 0.224 406 G C -1.627 173.025 174.900 -0.414 0.000 1.318 406 G CA -0.613 44.347 45.100 -0.232 0.000 1.016 406 G HN 0.460 nan 8.290 nan 0.000 0.469 407 H N -0.464 118.564 119.070 -0.069 0.000 2.690 407 H HA 0.797 5.345 4.556 -0.014 0.000 0.368 407 H C 0.488 175.849 175.328 0.056 0.000 1.150 407 H CA -0.708 55.322 56.048 -0.030 0.000 1.174 407 H CB 1.856 31.559 29.762 -0.098 0.000 1.684 407 H HN 0.546 nan 8.280 nan 0.000 0.538 408 I N 0.048 120.758 120.570 0.232 0.000 4.565 408 I HA 0.346 4.508 4.170 -0.013 0.000 0.195 408 I C -0.397 175.795 176.117 0.125 0.000 0.882 408 I CA -0.876 60.513 61.300 0.149 0.000 1.698 408 I CB -0.041 38.031 38.000 0.120 0.000 1.208 408 I HN 0.488 nan 8.210 nan 0.000 0.380 409 N N -0.540 118.215 118.700 0.092 0.000 2.346 409 N HA 0.614 5.346 4.740 -0.013 0.000 0.289 409 N C -1.191 174.356 175.510 0.061 0.000 1.027 409 N CA -0.178 52.912 53.050 0.067 0.000 0.864 409 N CB 2.954 41.465 38.487 0.039 0.000 1.370 409 N HN 0.306 nan 8.380 nan 0.000 0.481 410 V N 2.176 122.130 119.914 0.066 0.000 2.914 410 V HA 0.463 4.575 4.120 -0.013 0.000 0.314 410 V C -0.196 175.918 176.094 0.034 0.000 1.084 410 V CA -0.414 61.917 62.300 0.052 0.000 0.963 410 V CB 2.123 33.998 31.823 0.088 0.000 1.025 410 V HN 0.680 nan 8.190 nan 0.000 0.432 411 K N 2.471 122.882 120.400 0.018 0.000 2.387 411 K HA 0.245 4.557 4.320 -0.013 0.000 0.197 411 K C 1.580 178.188 176.600 0.014 0.000 1.127 411 K CA 0.837 57.132 56.287 0.013 0.000 0.950 411 K CB 0.726 33.229 32.500 0.005 0.000 1.017 411 K HN 0.832 nan 8.250 nan 0.000 0.519 412 G N 1.994 110.799 108.800 0.009 0.000 2.425 412 G HA2 -0.174 3.778 3.960 -0.013 0.000 0.213 412 G HA3 -0.174 3.778 3.960 -0.013 0.000 0.213 412 G C 1.516 176.430 174.900 0.024 0.000 1.201 412 G CA 0.426 45.531 45.100 0.009 0.000 0.799 412 G HN 0.010 nan 8.290 nan 0.000 0.534 413 K N 0.118 120.541 120.400 0.039 0.000 2.103 413 K HA 0.047 4.359 4.320 -0.013 0.000 0.204 413 K C 2.165 178.795 176.600 0.050 0.000 1.052 413 K CA 1.032 57.354 56.287 0.058 0.000 0.945 413 K CB -0.197 32.364 32.500 0.102 0.000 0.722 413 K HN 0.424 nan 8.250 nan 0.000 0.443 414 G N 0.548 109.376 108.800 0.047 0.000 3.329 414 G HA2 -0.280 3.671 3.960 -0.013 0.000 0.220 414 G HA3 -0.280 3.671 3.960 -0.013 0.000 0.220 414 G C 0.127 175.049 174.900 0.038 0.000 1.358 414 G CA 0.218 45.340 45.100 0.035 0.000 0.856 414 G HN 0.259 nan 8.290 nan 0.000 0.551 415 V N 3.770 123.709 119.914 0.041 0.000 2.370 415 V HA 0.678 4.790 4.120 -0.013 0.000 0.279 415 V C 0.864 176.994 176.094 0.060 0.000 1.029 415 V CA -0.739 61.579 62.300 0.030 0.000 0.870 415 V CB 1.220 33.048 31.823 0.009 0.000 0.984 415 V HN 0.469 nan 8.190 nan 0.000 0.451 416 M N 6.314 125.957 119.600 0.071 0.000 2.240 416 M HA 0.400 4.872 4.480 -0.013 0.000 0.333 416 M C 0.085 176.427 176.300 0.071 0.000 1.110 416 M CA 0.427 55.814 55.300 0.146 0.000 1.173 416 M CB 0.691 33.422 32.600 0.218 0.000 1.458 416 M HN 0.611 nan 8.290 nan 0.000 0.458 417 R N -0.075 120.266 120.500 -0.264 0.000 2.837 417 R HA 0.419 4.751 4.340 -0.013 0.000 0.271 417 R C -0.722 174.562 176.300 -1.693 0.000 0.993 417 R CA -0.699 54.967 56.100 -0.723 0.000 0.931 417 R CB 1.889 31.739 30.300 -0.750 0.000 1.206 417 R HN 0.605 nan 8.270 nan 0.000 0.474 418 T N 1.409 115.242 114.554 -1.201 0.000 2.902 418 T HA 0.080 4.422 4.350 -0.013 0.000 0.301 418 T C -0.477 173.521 174.700 -1.169 0.000 1.012 418 T CA 0.289 61.629 62.100 -1.267 0.000 1.151 418 T CB 0.176 68.632 68.868 -0.687 0.000 0.946 418 T HN 0.289 nan 8.240 nan 0.000 0.542 419 W N 1.321 122.268 121.300 -0.587 0.000 2.647 419 W HA 0.644 5.295 4.660 -0.015 0.000 0.353 419 W C -0.572 175.599 176.519 -0.581 0.000 1.080 419 W CA -1.192 55.914 57.345 -0.398 0.000 1.208 419 W CB 1.135 30.448 29.460 -0.245 0.000 1.396 419 W HN 0.573 nan 8.180 nan 0.000 0.573 420 Y N 0.531 120.931 120.300 0.167 0.000 2.633 420 Y HA 0.702 5.244 4.550 -0.014 0.000 0.339 420 Y C -0.611 175.339 175.900 0.083 0.000 1.045 420 Y CA -1.346 56.800 58.100 0.077 0.000 1.098 420 Y CB 1.360 39.860 38.460 0.067 0.000 1.296 420 Y HN 0.003 nan 8.280 nan 0.000 0.494 421 L N 2.561 123.935 121.223 0.252 0.000 2.409 421 L HA 0.399 4.730 4.340 -0.013 0.000 0.272 421 L C -1.073 175.884 176.870 0.145 0.000 0.980 421 L CA -0.446 54.484 54.840 0.150 0.000 0.826 421 L CB 1.859 43.977 42.059 0.097 0.000 1.268 421 L HN 0.444 nan 8.230 nan 0.000 0.407 422 I N 2.249 122.883 120.570 0.106 0.000 2.352 422 I HA 0.356 4.518 4.170 -0.013 0.000 0.290 422 I C 0.886 177.058 176.117 0.092 0.000 1.036 422 I CA 0.494 61.853 61.300 0.099 0.000 1.336 422 I CB 1.095 39.130 38.000 0.059 0.000 1.407 422 I HN 0.741 nan 8.210 nan 0.000 0.497 423 G N 6.980 115.842 108.800 0.104 0.000 2.615 423 G HA2 0.373 4.325 3.960 -0.013 0.000 0.213 423 G HA3 0.373 4.325 3.960 -0.013 0.000 0.213 423 G C 0.475 175.427 174.900 0.086 0.000 1.215 423 G CA 0.679 45.829 45.100 0.084 0.000 0.843 423 G HN 0.808 nan 8.290 nan 0.000 0.571 424 R N -0.623 119.939 120.500 0.102 0.000 2.764 424 R HA 0.739 5.071 4.340 -0.013 0.000 0.270 424 R C -0.829 175.542 176.300 0.119 0.000 1.014 424 R CA -0.550 55.609 56.100 0.097 0.000 0.904 424 R CB 0.439 30.772 30.300 0.056 0.000 1.236 424 R HN 0.357 nan 8.270 nan 0.000 0.466 425 K N 1.148 121.601 120.400 0.089 0.000 2.205 425 K HA 0.481 4.793 4.320 -0.013 0.000 0.279 425 K C -0.529 175.987 176.600 -0.140 0.000 1.027 425 K CA -0.401 55.854 56.287 -0.053 0.000 0.932 425 K CB 1.399 33.860 32.500 -0.066 0.000 1.032 425 K HN 0.421 nan 8.250 nan 0.000 0.466 426 V N 3.345 123.112 119.914 -0.244 0.000 2.439 426 V HA 0.260 4.372 4.120 -0.013 0.000 0.271 426 V C 0.073 176.062 176.094 -0.176 0.000 1.040 426 V CA -0.351 61.847 62.300 -0.171 0.000 1.002 426 V CB 0.537 32.264 31.823 -0.160 0.000 1.000 426 V HN 0.820 nan 8.190 nan 0.000 0.477 427 A N 4.762 127.518 122.820 -0.105 0.000 2.375 427 A HA 0.859 5.171 4.320 -0.013 0.000 0.291 427 A C 0.117 177.667 177.584 -0.056 0.000 1.160 427 A CA -0.101 51.886 52.037 -0.084 0.000 0.747 427 A CB 1.104 20.066 19.000 -0.063 0.000 1.170 427 A HN 1.130 nan 8.150 nan 0.000 0.458 428 A N 0.000 122.787 122.820 -0.054 0.000 2.254 428 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 428 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 428 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 428 A HN 0.000 nan 8.150 nan 0.000 0.486