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 3ih6_1_E DATA FIRST_RESID 255 DATA SEQUENCE SNAYTVEPVX XXXXXXXXXX XGGTPLVAAX YHLPAAGSPD FVGLDLAATI DATA SEQUENCE LADTPSSRLY HALVPTKLAS GVFGFTXDQL DPGLAXFGAQ LQPGXDQDKA DATA SEQUENCE LQTLTATLES LSSKPFSQEE LERARSKWLT AWQQTYADPE KVGVALSEAI DATA SEQUENCE ASGDWRLFFL QRDRVREAKL DDVQRAAVAY LVRSNRTEGR YIPT 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 255 S HA 0.000 nan 4.470 nan 0.000 0.327 255 S C 0.000 174.672 174.600 0.120 0.000 1.055 255 S CA 0.000 58.265 58.200 0.108 0.000 1.107 255 S CB 0.000 63.265 63.200 0.109 0.000 0.593 256 N N 0.607 119.377 118.700 0.116 0.000 2.371 256 N HA 0.705 5.445 4.740 -0.001 0.000 0.291 256 N C -1.336 174.189 175.510 0.025 0.000 1.053 256 N CA -0.553 52.619 53.050 0.202 0.000 0.870 256 N CB 2.182 40.885 38.487 0.361 0.000 1.503 256 N HN 1.093 nan 8.380 nan 0.000 0.485 257 A N 2.129 124.790 122.820 -0.265 0.000 2.488 257 A HA 0.598 4.918 4.320 -0.001 0.000 0.298 257 A C -2.097 175.407 177.584 -0.134 0.000 1.044 257 A CA -0.516 51.442 52.037 -0.132 0.000 0.693 257 A CB 1.495 20.427 19.000 -0.114 0.000 1.272 257 A HN 0.718 nan 8.150 nan 0.000 0.402 258 Y N 1.534 121.837 120.300 0.004 0.000 2.307 258 Y HA 0.500 5.049 4.550 -0.001 0.000 0.323 258 Y C -0.518 175.458 175.900 0.127 0.000 1.100 258 Y CA -0.126 58.045 58.100 0.119 0.000 1.140 258 Y CB 2.063 40.642 38.460 0.199 0.000 1.159 258 Y HN 0.635 nan 8.280 nan 0.000 0.436 259 T N 5.812 120.552 114.554 0.310 0.000 2.786 259 T HA 0.542 4.892 4.350 -0.001 0.000 0.283 259 T C -0.596 174.342 174.700 0.397 0.000 0.992 259 T CA -0.668 61.604 62.100 0.287 0.000 0.954 259 T CB 0.909 69.876 68.868 0.165 0.000 0.934 259 T HN 0.489 nan 8.240 nan 0.000 0.440 260 V N 0.591 120.722 119.914 0.363 0.000 2.881 260 V HA 0.669 4.788 4.120 -0.001 0.000 0.316 260 V C 0.075 176.383 176.094 0.357 0.000 1.070 260 V CA -1.164 61.348 62.300 0.354 0.000 0.976 260 V CB 1.830 33.825 31.823 0.287 0.000 1.038 260 V HN 0.861 nan 8.190 nan 0.000 0.446 261 E N 2.679 123.060 120.200 0.302 0.000 2.374 261 E HA 0.378 4.728 4.350 -0.001 0.000 0.260 261 E C -2.204 174.495 176.600 0.165 0.000 1.101 261 E CA -1.761 54.797 56.400 0.263 0.000 0.907 261 E CB 1.182 30.966 29.700 0.141 0.000 1.014 261 E HN 0.797 nan 8.360 nan 0.000 0.427 262 P HA 0.276 nan 4.420 nan 0.000 0.219 262 P C -0.939 176.403 177.300 0.070 0.000 1.847 262 P CA -0.020 63.134 63.100 0.090 0.000 1.110 262 P CB 0.292 32.038 31.700 0.078 0.000 1.839 277 G N -1.211 107.604 108.800 0.024 0.000 3.310 277 G HA2 0.512 4.472 3.960 -0.001 0.000 0.176 277 G HA3 0.512 4.472 3.960 -0.001 0.000 0.176 277 G C -0.769 174.166 174.900 0.058 0.000 1.307 277 G CA 0.547 45.674 45.100 0.045 0.000 0.935 277 G HN 0.892 nan 8.290 nan 0.000 0.628 278 T N 2.707 117.316 114.554 0.091 0.000 2.842 278 T HA 0.540 4.890 4.350 -0.001 0.000 0.308 278 T C -2.641 172.143 174.700 0.140 0.000 1.041 278 T CA -0.627 61.539 62.100 0.110 0.000 0.964 278 T CB 1.847 70.791 68.868 0.128 0.000 0.972 278 T HN 0.086 nan 8.240 nan 0.000 0.460 279 P HA 0.413 nan 4.420 nan 0.000 0.271 279 P C -0.949 176.454 177.300 0.172 0.000 1.218 279 P CA -0.478 62.684 63.100 0.103 0.000 0.780 279 P CB 0.633 32.361 31.700 0.047 0.000 0.901 280 L N 1.947 123.304 121.223 0.224 0.000 2.386 280 L HA 0.592 4.932 4.340 -0.001 0.000 0.271 280 L C -0.179 176.823 176.870 0.220 0.000 0.993 280 L CA -0.887 54.113 54.840 0.265 0.000 0.819 280 L CB 2.141 44.409 42.059 0.348 0.000 1.294 280 L HN 0.159 nan 8.230 nan 0.000 0.414 281 V N -0.199 119.824 119.914 0.181 0.000 2.919 281 V HA 1.064 5.184 4.120 -0.001 0.000 0.316 281 V C -0.413 175.759 176.094 0.131 0.000 1.077 281 V CA -0.616 61.763 62.300 0.132 0.000 0.977 281 V CB 1.697 33.562 31.823 0.070 0.000 1.039 281 V HN 0.886 nan 8.190 nan 0.000 0.441 282 A N 1.532 124.422 122.820 0.116 0.000 2.549 282 A HA 1.042 5.362 4.320 -0.001 0.000 0.297 282 A C -0.368 177.268 177.584 0.087 0.000 1.061 282 A CA -0.183 51.924 52.037 0.118 0.000 0.690 282 A CB 1.610 20.748 19.000 0.230 0.000 1.287 282 A HN 2.325 nan 8.150 nan 0.000 0.402 286 H N 1.498 120.760 119.070 0.321 0.000 2.483 286 H HA 0.694 5.249 4.556 -0.001 0.000 0.338 286 H C -1.148 174.313 175.328 0.221 0.000 1.152 286 H CA -0.724 55.468 56.048 0.238 0.000 1.264 286 H CB 1.324 31.207 29.762 0.202 0.000 1.510 286 H HN 0.599 nan 8.280 nan 0.000 0.530 287 L N 2.536 123.919 121.223 0.267 0.000 2.418 287 L HA 0.271 4.611 4.340 -0.001 0.000 0.265 287 L C -1.967 174.956 176.870 0.088 0.000 1.143 287 L CA -2.020 52.851 54.840 0.052 0.000 0.809 287 L CB 0.657 42.768 42.059 0.087 0.000 1.124 287 L HN 0.481 nan 8.230 nan 0.000 0.456 288 P HA 0.037 nan 4.420 nan 0.000 0.271 288 P C -0.660 176.768 177.300 0.214 0.000 1.233 288 P CA -0.403 62.650 63.100 -0.079 0.000 0.789 288 P CB 0.405 31.950 31.700 -0.258 0.000 0.951 289 A N 1.602 124.530 122.820 0.179 0.000 2.561 289 A HA 0.234 4.554 4.320 -0.001 0.000 0.234 289 A C 1.643 179.265 177.584 0.063 0.000 1.055 289 A CA 0.594 52.702 52.037 0.118 0.000 0.756 289 A CB -0.642 18.403 19.000 0.076 0.000 0.986 289 A HN 0.601 nan 8.150 nan 0.000 0.505 290 A N 2.378 125.093 122.820 -0.175 0.000 2.067 290 A HA 0.158 4.477 4.320 -0.001 0.000 0.219 290 A C 2.047 179.405 177.584 -0.376 0.000 1.158 290 A CA 1.834 53.443 52.037 -0.713 0.000 0.661 290 A CB -0.733 17.820 19.000 -0.745 0.000 0.801 290 A HN 1.433 nan 8.150 nan 0.000 0.452 291 G N -0.826 107.876 108.800 -0.164 0.000 2.650 291 G HA2 0.156 4.116 3.960 -0.001 0.000 0.214 291 G HA3 0.156 4.116 3.960 -0.001 0.000 0.214 291 G C 0.863 175.739 174.900 -0.040 0.000 1.136 291 G CA 0.767 45.810 45.100 -0.095 0.000 0.789 291 G HN 0.533 nan 8.290 nan 0.000 0.536 292 S N 0.839 116.542 115.700 0.005 0.000 2.548 292 S HA 0.328 4.797 4.470 -0.001 0.000 0.277 292 S C -0.557 174.074 174.600 0.053 0.000 1.315 292 S CA -1.251 56.977 58.200 0.045 0.000 1.050 292 S CB 1.558 64.810 63.200 0.087 0.000 0.918 292 S HN -0.054 nan 8.310 nan 0.000 0.497 293 P HA -0.182 nan 4.420 nan 0.000 0.219 293 P C 0.790 178.108 177.300 0.031 0.000 1.158 293 P CA 1.462 64.571 63.100 0.015 0.000 0.895 293 P CB -0.094 31.611 31.700 0.009 0.000 0.792 294 D N -1.589 118.841 120.400 0.050 0.000 2.228 294 D HA -0.178 4.461 4.640 -0.001 0.000 0.203 294 D C 1.773 178.062 176.300 -0.019 0.000 0.988 294 D CA 0.715 54.728 54.000 0.023 0.000 0.864 294 D CB -0.917 39.915 40.800 0.053 0.000 0.928 294 D HN 0.226 nan 8.370 nan 0.000 0.469 295 F N 1.579 121.463 119.950 -0.109 0.000 2.069 295 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 295 F C 2.324 178.077 175.800 -0.078 0.000 1.113 295 F CA 1.670 59.608 58.000 -0.104 0.000 1.214 295 F CB -0.205 38.761 39.000 -0.056 0.000 0.978 295 F HN -0.065 nan 8.300 nan 0.000 0.474 296 V N -0.748 119.259 119.914 0.154 0.000 2.626 296 V HA -0.030 4.089 4.120 -0.001 0.000 0.252 296 V C 2.385 178.397 176.094 -0.138 0.000 1.067 296 V CA 1.712 63.995 62.300 -0.029 0.000 1.081 296 V CB -1.938 29.781 31.823 -0.172 0.000 0.686 296 V HN 0.413 nan 8.190 nan 0.000 0.468 297 G N 0.644 109.383 108.800 -0.101 0.000 2.491 297 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 297 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 297 G C 1.477 176.324 174.900 -0.088 0.000 1.180 297 G CA 1.413 46.465 45.100 -0.081 0.000 0.774 297 G HN 0.506 nan 8.290 nan 0.000 0.562 298 L N 0.618 121.758 121.223 -0.138 0.000 2.217 298 L HA 0.085 4.424 4.340 -0.001 0.000 0.211 298 L C 2.141 178.928 176.870 -0.139 0.000 1.107 298 L CA 1.796 56.556 54.840 -0.134 0.000 0.783 298 L CB -0.414 41.500 42.059 -0.242 0.000 0.919 298 L HN 0.165 nan 8.230 nan 0.000 0.442 299 D N -0.665 119.614 120.400 -0.201 0.000 2.084 299 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 299 D C 2.223 178.520 176.300 -0.004 0.000 0.990 299 D CA 1.587 55.533 54.000 -0.090 0.000 0.826 299 D CB -0.070 40.727 40.800 -0.003 0.000 0.971 299 D HN 0.344 nan 8.370 nan 0.000 0.453 300 L N 0.238 121.422 121.223 -0.065 0.000 2.046 300 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 300 L C 2.671 179.440 176.870 -0.169 0.000 1.077 300 L CA 1.200 55.982 54.840 -0.097 0.000 0.747 300 L CB -0.564 41.390 42.059 -0.174 0.000 0.896 300 L HN 0.010 nan 8.230 nan 0.000 0.432 301 A N 0.303 123.013 122.820 -0.183 0.000 1.883 301 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 301 A C 2.547 180.094 177.584 -0.063 0.000 1.186 301 A CA 2.000 53.902 52.037 -0.224 0.000 0.624 301 A CB -0.845 18.172 19.000 0.029 0.000 0.822 301 A HN 0.411 nan 8.150 nan 0.000 0.444 302 A N -1.321 121.547 122.820 0.079 0.000 1.972 302 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 302 A C 2.258 179.911 177.584 0.116 0.000 1.169 302 A CA 2.267 54.454 52.037 0.251 0.000 0.635 302 A CB -1.129 17.983 19.000 0.187 0.000 0.810 302 A HN 0.453 nan 8.150 nan 0.000 0.446 303 T N 0.088 114.654 114.554 0.019 0.000 2.857 303 T HA -0.023 4.327 4.350 -0.001 0.000 0.266 303 T C 1.748 176.420 174.700 -0.048 0.000 1.048 303 T CA 1.353 63.449 62.100 -0.006 0.000 1.139 303 T CB -0.340 68.530 68.868 0.003 0.000 0.874 303 T HN 0.447 nan 8.240 nan 0.000 0.455 304 I N 0.732 121.221 120.570 -0.136 0.000 2.286 304 I HA -0.110 4.059 4.170 -0.001 0.000 0.248 304 I C 2.044 178.124 176.117 -0.061 0.000 1.115 304 I CA 1.167 62.360 61.300 -0.178 0.000 1.392 304 I CB -0.304 37.407 38.000 -0.482 0.000 1.065 304 I HN 0.193 nan 8.210 nan 0.000 0.418 305 L N 0.020 121.227 121.223 -0.026 0.000 2.156 305 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 305 L C 2.276 179.154 176.870 0.013 0.000 1.095 305 L CA 1.210 56.042 54.840 -0.014 0.000 0.770 305 L CB -0.377 41.592 42.059 -0.150 0.000 0.914 305 L HN 0.225 nan 8.230 nan 0.000 0.439 306 A N -2.250 120.598 122.820 0.047 0.000 2.312 306 A HA 0.095 4.415 4.320 -0.001 0.000 0.215 306 A C 0.128 177.728 177.584 0.028 0.000 1.256 306 A CA -0.166 51.901 52.037 0.050 0.000 0.966 306 A CB 0.234 19.282 19.000 0.079 0.000 1.053 306 A HN 0.218 nan 8.150 nan 0.000 0.510 307 D N 1.149 121.556 120.400 0.011 0.000 2.233 307 D HA 0.475 5.114 4.640 -0.001 0.000 0.240 307 D C 0.141 176.424 176.300 -0.029 0.000 1.074 307 D CA 1.385 55.384 54.000 -0.001 0.000 0.838 307 D CB 0.690 41.488 40.800 -0.004 0.000 1.124 307 D HN 0.618 nan 8.370 nan 0.000 0.475 308 T N 0.975 115.492 114.554 -0.061 0.000 0.541 308 T HA -0.131 4.219 4.350 -0.001 0.000 0.774 308 T C -1.988 172.509 174.700 -0.337 0.000 0.992 308 T CA -0.325 61.677 62.100 -0.163 0.000 4.077 308 T CB -1.256 67.544 68.868 -0.114 0.000 2.303 308 T HN 0.323 nan 8.240 nan 0.000 0.398 309 P HA -0.003 nan 4.420 nan 0.000 0.220 309 P C 1.576 178.740 177.300 -0.227 0.000 1.144 309 P CA 1.520 64.030 63.100 -0.983 0.000 0.800 309 P CB -0.114 31.212 31.700 -0.624 0.000 0.772 310 S N -1.056 114.572 115.700 -0.120 0.000 2.522 310 S HA -0.003 4.467 4.470 -0.001 0.000 0.227 310 S C 1.003 175.610 174.600 0.013 0.000 0.986 310 S CA 0.261 58.445 58.200 -0.026 0.000 0.929 310 S CB -0.735 62.437 63.200 -0.047 0.000 0.769 310 S HN 0.306 nan 8.310 nan 0.000 0.529 311 S N 1.589 117.306 115.700 0.029 0.000 2.584 311 S HA 0.248 4.717 4.470 -0.001 0.000 0.270 311 S C 1.228 175.894 174.600 0.110 0.000 1.346 311 S CA -0.673 57.559 58.200 0.054 0.000 1.018 311 S CB 0.652 63.885 63.200 0.056 0.000 0.899 311 S HN 0.123 nan 8.310 nan 0.000 0.542 312 R N 1.007 121.553 120.500 0.077 0.000 2.073 312 R HA 0.031 4.371 4.340 -0.001 0.000 0.234 312 R C 2.216 178.564 176.300 0.080 0.000 1.134 312 R CA 1.412 57.558 56.100 0.077 0.000 0.952 312 R CB -1.679 28.649 30.300 0.047 0.000 0.850 312 R HN 0.753 nan 8.270 nan 0.000 0.433 313 L N -0.551 120.693 121.223 0.035 0.000 1.989 313 L HA -0.244 4.096 4.340 -0.001 0.000 0.211 313 L C 2.526 179.436 176.870 0.067 0.000 1.071 313 L CA 1.712 56.558 54.840 0.010 0.000 0.749 313 L CB -0.728 41.307 42.059 -0.038 0.000 0.890 313 L HN 0.118 nan 8.230 nan 0.000 0.431 314 Y N -0.003 120.303 120.300 0.011 0.000 2.128 314 Y HA -0.377 4.173 4.550 -0.000 0.000 0.284 314 Y C 2.859 178.783 175.900 0.041 0.000 1.154 314 Y CA 2.186 60.301 58.100 0.026 0.000 1.149 314 Y CB -0.244 38.242 38.460 0.043 0.000 0.976 314 Y HN 0.190 nan 8.280 nan 0.000 0.505 315 H N -0.416 118.779 119.070 0.207 0.000 2.421 315 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 315 H C 2.070 177.406 175.328 0.013 0.000 1.087 315 H CA 1.473 57.594 56.048 0.121 0.000 1.330 315 H CB -0.212 29.611 29.762 0.102 0.000 1.388 315 H HN 0.424 nan 8.280 nan 0.000 0.526 316 A N -0.288 122.547 122.820 0.025 0.000 1.930 316 A HA 0.029 4.349 4.320 -0.001 0.000 0.215 316 A C 2.178 179.698 177.584 -0.107 0.000 1.176 316 A CA 1.157 53.168 52.037 -0.042 0.000 0.632 316 A CB -0.238 18.757 19.000 -0.009 0.000 0.819 316 A HN 0.441 nan 8.150 nan 0.000 0.445 317 L N -1.400 119.744 121.223 -0.132 0.000 2.408 317 L HA 0.065 4.404 4.340 -0.001 0.000 0.215 317 L C 2.024 178.768 176.870 -0.210 0.000 1.081 317 L CA 0.228 54.978 54.840 -0.150 0.000 0.840 317 L CB 0.067 42.049 42.059 -0.129 0.000 1.002 317 L HN 0.186 nan 8.230 nan 0.000 0.468 318 V N -0.231 119.481 119.914 -0.337 0.000 2.521 318 V HA 0.048 4.167 4.120 -0.001 0.000 0.239 318 V C -0.625 175.303 176.094 -0.277 0.000 1.053 318 V CA 0.782 62.834 62.300 -0.413 0.000 1.073 318 V CB -1.212 30.062 31.823 -0.915 0.000 0.746 318 V HN 0.215 nan 8.190 nan 0.000 0.476 319 P HA -0.109 nan 4.420 nan 0.000 0.220 319 P C 1.569 178.784 177.300 -0.140 0.000 1.148 319 P CA 1.734 64.737 63.100 -0.161 0.000 0.803 319 P CB -0.296 31.287 31.700 -0.195 0.000 0.782 320 T N -4.317 110.140 114.554 -0.162 0.000 3.118 320 T HA 0.066 4.416 4.350 -0.001 0.000 0.260 320 T C 0.746 175.393 174.700 -0.088 0.000 1.139 320 T CA 0.066 62.097 62.100 -0.115 0.000 1.085 320 T CB -0.663 68.137 68.868 -0.113 0.000 0.934 320 T HN -0.057 nan 8.240 nan 0.000 0.518 321 K N -0.006 120.335 120.400 -0.098 0.000 3.281 321 K HA -0.137 4.183 4.320 -0.001 0.000 0.295 321 K C 0.791 177.353 176.600 -0.063 0.000 1.233 321 K CA 0.577 56.820 56.287 -0.073 0.000 0.866 321 K CB -2.577 29.895 32.500 -0.048 0.000 1.265 321 K HN 0.455 nan 8.250 nan 0.000 0.482 322 L N -0.909 120.268 121.223 -0.077 0.000 2.270 322 L HA 0.107 4.446 4.340 -0.001 0.000 0.210 322 L C 1.073 177.911 176.870 -0.052 0.000 1.104 322 L CA 1.075 55.880 54.840 -0.058 0.000 0.804 322 L CB 0.051 42.074 42.059 -0.061 0.000 0.937 322 L HN 0.339 nan 8.230 nan 0.000 0.450 323 A N -1.837 120.937 122.820 -0.076 0.000 2.566 323 A HA 0.475 4.795 4.320 -0.001 0.000 0.292 323 A C 0.388 177.930 177.584 -0.070 0.000 1.112 323 A CA -0.211 51.790 52.037 -0.059 0.000 0.707 323 A CB 1.549 20.504 19.000 -0.075 0.000 1.302 323 A HN -0.171 nan 8.150 nan 0.000 0.409 324 S N -0.687 115.005 115.700 -0.012 0.000 2.470 324 S HA 0.445 4.914 4.470 -0.001 0.000 0.222 324 S C 0.786 175.411 174.600 0.042 0.000 1.024 324 S CA 1.300 59.512 58.200 0.021 0.000 0.931 324 S CB -0.064 63.181 63.200 0.076 0.000 0.791 324 S HN 1.974 nan 8.310 nan 0.000 0.513 325 G N -0.149 108.683 108.800 0.054 0.000 2.495 325 G HA2 0.496 4.455 3.960 -0.001 0.000 0.294 325 G HA3 0.496 4.455 3.960 -0.001 0.000 0.294 325 G C -1.436 173.494 174.900 0.050 0.000 1.397 325 G CA -0.034 45.132 45.100 0.110 0.000 0.790 325 G HN 0.875 nan 8.290 nan 0.000 0.486 326 V N -2.035 117.910 119.914 0.051 0.000 3.078 326 V HA 0.978 5.098 4.120 -0.001 0.000 0.311 326 V C -0.923 175.079 176.094 -0.153 0.000 1.138 326 V CA -1.195 61.055 62.300 -0.083 0.000 1.007 326 V CB 1.430 33.225 31.823 -0.046 0.000 1.045 326 V HN 1.739 nan 8.190 nan 0.000 0.432 327 F N -0.231 119.541 119.950 -0.297 0.000 2.645 327 F HA 1.050 5.576 4.527 -0.001 0.000 0.310 327 F C -0.166 175.443 175.800 -0.318 0.000 1.102 327 F CA -0.542 57.177 58.000 -0.468 0.000 0.952 327 F CB 1.792 40.337 39.000 -0.758 0.000 1.326 327 F HN 1.021 nan 8.300 nan 0.000 0.456 328 G N 1.609 110.145 108.800 -0.440 0.000 2.684 328 G HA2 0.626 4.585 3.960 -0.001 0.000 0.289 328 G HA3 0.626 4.585 3.960 -0.001 0.000 0.289 328 G C -2.321 172.129 174.900 -0.750 0.000 1.416 328 G CA -0.751 44.086 45.100 -0.437 0.000 1.235 328 G HN 0.585 nan 8.290 nan 0.000 0.576 329 F N 1.223 121.064 119.950 -0.181 0.000 2.569 329 F HA 0.663 5.190 4.527 -0.001 0.000 0.312 329 F C 0.758 176.457 175.800 -0.167 0.000 1.109 329 F CA -0.845 57.100 58.000 -0.091 0.000 0.919 329 F CB 2.788 41.787 39.000 -0.002 0.000 1.211 329 F HN 0.590 nan 8.300 nan 0.000 0.446 333 Q N 0.274 120.131 119.800 0.095 0.000 2.369 333 Q HA 0.258 4.598 4.340 -0.001 0.000 0.206 333 Q C 1.169 177.199 176.000 0.050 0.000 0.963 333 Q CA 0.807 56.645 55.803 0.059 0.000 0.894 333 Q CB -0.506 28.254 28.738 0.038 0.000 0.965 333 Q HN 0.456 nan 8.270 nan 0.000 0.475 334 L N 0.691 121.950 121.223 0.059 0.000 2.418 334 L HA 0.591 4.930 4.340 -0.001 0.000 0.265 334 L C 0.173 177.081 176.870 0.063 0.000 1.143 334 L CA -0.097 54.775 54.840 0.053 0.000 0.809 334 L CB 1.562 43.654 42.059 0.055 0.000 1.124 334 L HN 0.410 nan 8.230 nan 0.000 0.456 335 D N 2.101 122.531 120.400 0.050 0.000 2.542 335 D HA 0.590 5.230 4.640 -0.001 0.000 0.252 335 D C -2.242 174.082 176.300 0.041 0.000 1.222 335 D CA -1.088 52.942 54.000 0.050 0.000 0.895 335 D CB 0.956 41.780 40.800 0.039 0.000 1.207 335 D HN 0.447 nan 8.370 nan 0.000 0.558 336 P HA 0.526 nan 4.420 nan 0.000 0.271 336 P C 0.717 178.075 177.300 0.097 0.000 1.218 336 P CA -0.249 62.888 63.100 0.063 0.000 0.780 336 P CB 1.373 33.100 31.700 0.045 0.000 0.901 337 G N 1.716 110.594 108.800 0.129 0.000 2.406 337 G HA2 0.466 4.426 3.960 -0.001 0.000 0.251 337 G HA3 0.466 4.426 3.960 -0.001 0.000 0.251 337 G C -0.817 174.185 174.900 0.169 0.000 1.271 337 G CA -0.413 44.782 45.100 0.158 0.000 0.859 337 G HN 0.419 nan 8.290 nan 0.000 0.540 338 L N 1.241 122.546 121.223 0.137 0.000 2.401 338 L HA 0.714 5.054 4.340 -0.001 0.000 0.266 338 L C 0.432 177.355 176.870 0.089 0.000 0.991 338 L CA -1.015 53.907 54.840 0.136 0.000 0.818 338 L CB 2.150 44.280 42.059 0.120 0.000 1.321 338 L HN 0.672 nan 8.230 nan 0.000 0.413 342 G N 0.104 108.263 108.800 -1.069 0.000 2.600 342 G HA2 0.892 4.852 3.960 -0.001 0.000 0.293 342 G HA3 0.892 4.852 3.960 -0.001 0.000 0.293 342 G C -2.304 172.034 174.900 -0.937 0.000 1.408 342 G CA -0.332 44.096 45.100 -1.120 0.000 0.782 342 G HN 1.111 nan 8.290 nan 0.000 0.482 343 A N -0.560 122.066 122.820 -0.324 0.000 2.475 343 A HA 0.809 5.129 4.320 -0.001 0.000 0.301 343 A C -0.649 177.016 177.584 0.135 0.000 1.059 343 A CA -0.495 51.487 52.037 -0.091 0.000 0.710 343 A CB 1.997 20.953 19.000 -0.073 0.000 1.288 343 A HN 0.637 nan 8.150 nan 0.000 0.408 344 Q N 1.093 120.994 119.800 0.168 0.000 2.278 344 Q HA 0.568 4.908 4.340 -0.001 0.000 0.257 344 Q C -1.537 174.539 176.000 0.127 0.000 0.928 344 Q CA -0.531 55.403 55.803 0.219 0.000 0.932 344 Q CB 0.886 29.794 28.738 0.285 0.000 1.221 344 Q HN 0.632 nan 8.270 nan 0.000 0.434 345 L N 2.427 123.720 121.223 0.118 0.000 2.334 345 L HA 0.419 4.758 4.340 -0.001 0.000 0.270 345 L C -0.121 176.790 176.870 0.069 0.000 1.018 345 L CA -0.327 54.556 54.840 0.072 0.000 0.811 345 L CB 1.684 43.776 42.059 0.057 0.000 1.271 345 L HN 0.628 nan 8.230 nan 0.000 0.443 346 Q N 1.408 121.235 119.800 0.044 0.000 2.221 346 Q HA 0.460 4.800 4.340 -0.001 0.000 0.242 346 Q C -2.321 173.696 176.000 0.029 0.000 0.940 346 Q CA -1.574 54.251 55.803 0.038 0.000 0.896 346 Q CB 1.290 30.042 28.738 0.025 0.000 1.226 346 Q HN 0.327 nan 8.270 nan 0.000 0.463 347 P HA 0.230 nan 4.420 nan 0.000 0.268 347 P C -0.615 176.691 177.300 0.010 0.000 1.204 347 P CA 0.683 63.793 63.100 0.016 0.000 0.768 347 P CB 0.626 32.334 31.700 0.014 0.000 0.842 351 Q N 1.347 121.149 119.800 0.004 0.000 2.123 351 Q HA -0.060 4.280 4.340 -0.001 0.000 0.199 351 Q C 0.855 176.860 176.000 0.008 0.000 0.966 351 Q CA 0.981 56.791 55.803 0.011 0.000 0.845 351 Q CB 0.488 29.236 28.738 0.016 0.000 0.907 351 Q HN 0.459 nan 8.270 nan 0.000 0.439 352 D N 1.022 121.424 120.400 0.004 0.000 2.149 352 D HA -0.131 4.509 4.640 -0.001 0.000 0.201 352 D C 1.653 177.951 176.300 -0.002 0.000 0.972 352 D CA 1.010 55.011 54.000 0.002 0.000 0.835 352 D CB -0.012 40.788 40.800 0.001 0.000 0.966 352 D HN 0.166 nan 8.370 nan 0.000 0.476 353 K N 0.915 121.311 120.400 -0.006 0.000 2.148 353 K HA -0.040 4.279 4.320 -0.001 0.000 0.204 353 K C 1.997 178.588 176.600 -0.015 0.000 1.050 353 K CA 0.944 57.225 56.287 -0.011 0.000 0.942 353 K CB 0.097 32.589 32.500 -0.013 0.000 0.724 353 K HN -0.018 nan 8.250 nan 0.000 0.446 354 A N 1.187 123.999 122.820 -0.013 0.000 1.855 354 A HA -0.146 4.174 4.320 -0.001 0.000 0.215 354 A C 2.005 179.580 177.584 -0.015 0.000 1.191 354 A CA 1.233 53.259 52.037 -0.018 0.000 0.613 354 A CB -0.692 18.301 19.000 -0.011 0.000 0.829 354 A HN 0.345 nan 8.150 nan 0.000 0.442 355 L N -0.252 120.969 121.223 -0.003 0.000 2.083 355 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 355 L C 2.533 179.403 176.870 0.000 0.000 1.083 355 L CA 2.632 57.474 54.840 0.003 0.000 0.752 355 L CB -0.838 41.229 42.059 0.013 0.000 0.899 355 L HN 0.582 nan 8.230 nan 0.000 0.433 356 Q N -0.813 118.984 119.800 -0.004 0.000 2.002 356 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 356 Q C 2.022 178.015 176.000 -0.012 0.000 0.988 356 Q CA 3.030 58.830 55.803 -0.006 0.000 0.843 356 Q CB -0.878 27.855 28.738 -0.008 0.000 0.908 356 Q HN 0.500 nan 8.270 nan 0.000 0.420 357 T N 1.303 115.845 114.554 -0.020 0.000 2.777 357 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 357 T C 1.770 176.449 174.700 -0.034 0.000 1.040 357 T CA 1.138 63.221 62.100 -0.028 0.000 1.141 357 T CB -0.472 68.375 68.868 -0.036 0.000 0.868 357 T HN 0.335 nan 8.240 nan 0.000 0.444 358 L N 1.652 122.855 121.223 -0.034 0.000 2.013 358 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 358 L C 2.731 179.583 176.870 -0.030 0.000 1.073 358 L CA 2.278 57.092 54.840 -0.044 0.000 0.753 358 L CB -0.933 41.105 42.059 -0.036 0.000 0.890 358 L HN 0.440 nan 8.230 nan 0.000 0.432 359 T N -3.134 111.426 114.554 0.009 0.000 2.857 359 T HA -0.001 4.349 4.350 -0.001 0.000 0.266 359 T C 1.919 176.625 174.700 0.010 0.000 1.048 359 T CA 0.735 62.865 62.100 0.051 0.000 1.139 359 T CB -0.820 68.091 68.868 0.071 0.000 0.874 359 T HN 0.395 nan 8.240 nan 0.000 0.455 360 A N 1.828 124.642 122.820 -0.011 0.000 1.940 360 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 360 A C 2.592 180.144 177.584 -0.053 0.000 1.176 360 A CA 2.243 54.264 52.037 -0.027 0.000 0.631 360 A CB -1.513 17.472 19.000 -0.025 0.000 0.814 360 A HN 0.571 nan 8.150 nan 0.000 0.446 361 T N 0.240 114.754 114.554 -0.067 0.000 2.812 361 T HA -0.011 4.339 4.350 -0.001 0.000 0.264 361 T C 1.819 176.434 174.700 -0.141 0.000 1.042 361 T CA 1.318 63.364 62.100 -0.090 0.000 1.140 361 T CB -0.322 68.494 68.868 -0.086 0.000 0.870 361 T HN 0.363 nan 8.240 nan 0.000 0.445 362 L N 0.669 121.787 121.223 -0.176 0.000 2.056 362 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 362 L C 2.290 179.025 176.870 -0.226 0.000 1.078 362 L CA 1.415 56.084 54.840 -0.285 0.000 0.749 362 L CB -0.437 41.404 42.059 -0.363 0.000 0.901 362 L HN 0.319 nan 8.230 nan 0.000 0.433 363 E N -0.909 119.216 120.200 -0.124 0.000 2.479 363 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 363 E C 1.099 177.645 176.600 -0.091 0.000 1.049 363 E CA 0.472 56.820 56.400 -0.086 0.000 0.870 363 E CB 0.281 29.980 29.700 -0.000 0.000 0.944 363 E HN 0.365 nan 8.360 nan 0.000 0.492 364 S N -0.339 115.295 115.700 -0.110 0.000 2.754 364 S HA 0.203 4.673 4.470 -0.001 0.000 0.247 364 S C 1.320 175.832 174.600 -0.146 0.000 1.031 364 S CA -0.404 57.733 58.200 -0.106 0.000 1.014 364 S CB -0.191 62.962 63.200 -0.077 0.000 0.918 364 S HN 0.129 nan 8.310 nan 0.000 0.519 365 L N 1.030 122.131 121.223 -0.205 0.000 2.353 365 L HA -0.026 4.314 4.340 -0.001 0.000 0.220 365 L C 2.833 179.538 176.870 -0.276 0.000 1.133 365 L CA 1.121 55.778 54.840 -0.305 0.000 0.798 365 L CB -0.580 41.196 42.059 -0.472 0.000 0.922 365 L HN 0.496 nan 8.230 nan 0.000 0.445 366 S N -0.146 115.436 115.700 -0.197 0.000 2.383 366 S HA -0.174 4.296 4.470 -0.001 0.000 0.229 366 S C 1.999 176.522 174.600 -0.127 0.000 1.030 366 S CA 1.768 59.876 58.200 -0.153 0.000 1.002 366 S CB -0.073 63.060 63.200 -0.112 0.000 0.829 366 S HN 0.625 nan 8.310 nan 0.000 0.467 367 S N -1.154 114.477 115.700 -0.115 0.000 2.540 367 S HA 0.382 4.851 4.470 -0.001 0.000 0.218 367 S C 0.505 175.048 174.600 -0.095 0.000 0.977 367 S CA -0.407 57.740 58.200 -0.090 0.000 0.918 367 S CB 0.125 63.283 63.200 -0.070 0.000 0.806 367 S HN 0.344 nan 8.310 nan 0.000 0.496 368 K N 2.583 122.903 120.400 -0.132 0.000 3.301 368 K HA 0.302 4.622 4.320 -0.001 0.000 0.170 368 K C -3.030 173.456 176.600 -0.190 0.000 1.061 368 K CA -1.794 54.416 56.287 -0.128 0.000 0.807 368 K CB 1.133 33.568 32.500 -0.109 0.000 0.889 368 K HN 0.219 nan 8.250 nan 0.000 0.564 369 P HA -0.044 nan 4.420 nan 0.000 0.268 369 P C -0.168 177.047 177.300 -0.142 0.000 1.205 369 P CA 0.126 63.078 63.100 -0.247 0.000 0.771 369 P CB 0.366 31.985 31.700 -0.135 0.000 0.858 370 F N 0.788 120.708 119.950 -0.050 0.000 2.635 370 F HA -0.072 4.454 4.527 -0.001 0.000 0.379 370 F C 1.890 177.664 175.800 -0.043 0.000 1.094 370 F CA -0.105 57.866 58.000 -0.049 0.000 1.300 370 F CB 0.021 38.992 39.000 -0.049 0.000 1.035 370 F HN 0.326 nan 8.300 nan 0.000 0.581 371 S N 1.957 117.756 115.700 0.165 0.000 2.652 371 S HA 0.126 4.595 4.470 -0.001 0.000 0.270 371 S C 0.701 175.331 174.600 0.050 0.000 1.243 371 S CA -0.935 57.308 58.200 0.071 0.000 0.999 371 S CB 1.773 64.994 63.200 0.036 0.000 0.973 371 S HN 0.669 nan 8.310 nan 0.000 0.544 372 Q N 0.860 120.673 119.800 0.022 0.000 2.061 372 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 372 Q C 1.990 177.983 176.000 -0.011 0.000 0.984 372 Q CA 2.388 58.193 55.803 0.003 0.000 0.846 372 Q CB -0.636 28.100 28.738 -0.003 0.000 0.902 372 Q HN 0.956 nan 8.270 nan 0.000 0.421 373 E N -0.299 119.895 120.200 -0.010 0.000 2.118 373 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 373 E C 1.661 178.243 176.600 -0.030 0.000 0.992 373 E CA 1.286 57.675 56.400 -0.018 0.000 0.804 373 E CB -0.016 29.675 29.700 -0.014 0.000 0.741 373 E HN 0.525 nan 8.360 nan 0.000 0.458 374 E N 0.023 120.206 120.200 -0.030 0.000 2.106 374 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 374 E C 2.084 178.613 176.600 -0.119 0.000 0.984 374 E CA 0.798 57.159 56.400 -0.066 0.000 0.806 374 E CB -0.040 29.631 29.700 -0.047 0.000 0.750 374 E HN 0.210 nan 8.360 nan 0.000 0.458 375 L N 1.355 122.514 121.223 -0.107 0.000 2.056 375 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 375 L C 1.884 178.702 176.870 -0.087 0.000 1.078 375 L CA 1.747 56.511 54.840 -0.127 0.000 0.749 375 L CB -0.148 41.858 42.059 -0.089 0.000 0.901 375 L HN -0.059 nan 8.230 nan 0.000 0.433 376 E N -0.061 120.105 120.200 -0.056 0.000 2.106 376 E HA -0.239 4.111 4.350 -0.001 0.000 0.192 376 E C 2.281 178.865 176.600 -0.028 0.000 0.984 376 E CA 1.106 57.483 56.400 -0.037 0.000 0.806 376 E CB -0.344 29.340 29.700 -0.026 0.000 0.750 376 E HN 0.555 nan 8.360 nan 0.000 0.458 377 R N 0.836 121.315 120.500 -0.036 0.000 2.083 377 R HA -0.110 4.229 4.340 -0.001 0.000 0.237 377 R C 2.175 178.466 176.300 -0.015 0.000 1.137 377 R CA 1.655 57.740 56.100 -0.026 0.000 0.951 377 R CB -0.221 30.058 30.300 -0.035 0.000 0.851 377 R HN 0.121 nan 8.270 nan 0.000 0.434 378 A N 0.951 123.746 122.820 -0.042 0.000 1.930 378 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 378 A C 2.248 179.859 177.584 0.045 0.000 1.175 378 A CA 1.154 53.180 52.037 -0.018 0.000 0.627 378 A CB -0.545 18.399 19.000 -0.093 0.000 0.815 378 A HN 0.378 nan 8.150 nan 0.000 0.443 379 R N -0.527 119.974 120.500 0.003 0.000 2.066 379 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 379 R C 2.551 178.910 176.300 0.097 0.000 1.131 379 R CA 1.634 57.749 56.100 0.025 0.000 0.955 379 R CB -0.385 29.890 30.300 -0.040 0.000 0.851 379 R HN 0.513 nan 8.270 nan 0.000 0.432 380 S N 0.626 116.363 115.700 0.062 0.000 2.359 380 S HA -0.203 4.267 4.470 -0.001 0.000 0.224 380 S C 1.903 176.567 174.600 0.108 0.000 1.035 380 S CA 1.805 60.049 58.200 0.074 0.000 1.018 380 S CB -0.167 63.058 63.200 0.042 0.000 0.876 380 S HN 0.365 nan 8.310 nan 0.000 0.448 381 K N -0.909 119.551 120.400 0.101 0.000 2.032 381 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 381 K C 2.016 178.699 176.600 0.140 0.000 1.048 381 K CA 1.777 58.123 56.287 0.097 0.000 0.927 381 K CB -0.506 32.039 32.500 0.075 0.000 0.712 381 K HN 0.594 nan 8.250 nan 0.000 0.441 382 W N 1.351 122.668 121.300 0.027 0.000 2.355 382 W HA -0.168 4.491 4.660 -0.001 0.000 0.309 382 W C 1.678 178.253 176.519 0.093 0.000 1.206 382 W CA 1.454 58.830 57.345 0.052 0.000 1.284 382 W CB -0.100 29.369 29.460 0.016 0.000 1.145 382 W HN 0.040 nan 8.180 nan 0.000 0.502 383 L N -0.616 120.893 121.223 0.476 0.000 2.109 383 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 383 L C 2.389 179.420 176.870 0.269 0.000 1.086 383 L CA 1.548 56.629 54.840 0.401 0.000 0.760 383 L CB -1.307 40.897 42.059 0.241 0.000 0.910 383 L HN -0.104 nan 8.230 nan 0.000 0.437 384 T N 0.197 114.854 114.554 0.172 0.000 2.684 384 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 384 T C 2.048 176.796 174.700 0.081 0.000 1.036 384 T CA 1.470 63.640 62.100 0.118 0.000 1.148 384 T CB -0.265 68.650 68.868 0.077 0.000 0.863 384 T HN 0.452 nan 8.240 nan 0.000 0.436 385 A N 0.277 123.107 122.820 0.018 0.000 1.902 385 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 385 A C 2.066 179.607 177.584 -0.071 0.000 1.181 385 A CA 1.514 53.508 52.037 -0.071 0.000 0.623 385 A CB -1.190 17.701 19.000 -0.182 0.000 0.818 385 A HN 0.700 nan 8.150 nan 0.000 0.443 386 W N 0.543 121.699 121.300 -0.241 0.000 2.358 386 W HA -0.199 4.461 4.660 -0.001 0.000 0.303 386 W C 2.282 178.818 176.519 0.028 0.000 1.208 386 W CA 1.977 59.214 57.345 -0.181 0.000 1.274 386 W CB 0.039 29.383 29.460 -0.193 0.000 1.138 386 W HN 0.301 nan 8.180 nan 0.000 0.515 387 Q N 0.044 120.044 119.800 0.334 0.000 2.167 387 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 387 Q C 2.044 178.109 176.000 0.108 0.000 0.970 387 Q CA 1.672 57.654 55.803 0.298 0.000 0.855 387 Q CB -0.694 28.222 28.738 0.298 0.000 0.911 387 Q HN 0.566 nan 8.270 nan 0.000 0.438 388 Q N -0.633 119.191 119.800 0.039 0.000 2.123 388 Q HA -0.073 4.267 4.340 -0.001 0.000 0.199 388 Q C 2.028 177.986 176.000 -0.069 0.000 0.966 388 Q CA 1.503 57.300 55.803 -0.010 0.000 0.845 388 Q CB 0.066 28.796 28.738 -0.014 0.000 0.907 388 Q HN 0.302 nan 8.270 nan 0.000 0.439 389 T N 0.108 114.585 114.554 -0.128 0.000 2.674 389 T HA -0.207 4.143 4.350 -0.001 0.000 0.265 389 T C 1.443 176.034 174.700 -0.181 0.000 1.039 389 T CA 1.382 63.377 62.100 -0.175 0.000 1.150 389 T CB -0.459 68.281 68.868 -0.214 0.000 0.864 389 T HN 0.380 nan 8.240 nan 0.000 0.427 390 Y N 1.906 121.962 120.300 -0.408 0.000 2.333 390 Y HA 0.034 4.584 4.550 -0.001 0.000 0.290 390 Y C 2.273 178.094 175.900 -0.131 0.000 1.144 390 Y CA 0.683 58.578 58.100 -0.342 0.000 1.228 390 Y CB -0.484 37.522 38.460 -0.756 0.000 0.985 390 Y HN 0.174 nan 8.280 nan 0.000 0.542 391 A N -0.821 121.883 122.820 -0.193 0.000 2.206 391 A HA -0.026 4.294 4.320 -0.001 0.000 0.211 391 A C 0.394 177.867 177.584 -0.186 0.000 1.158 391 A CA 0.893 52.810 52.037 -0.200 0.000 0.761 391 A CB -0.344 18.625 19.000 -0.052 0.000 0.801 391 A HN 0.406 nan 8.150 nan 0.000 0.473 392 D N -1.235 119.056 120.400 -0.181 0.000 2.440 392 D HA 0.364 5.003 4.640 -0.001 0.000 0.239 392 D C -2.140 174.060 176.300 -0.168 0.000 1.084 392 D CA -2.046 51.866 54.000 -0.146 0.000 0.843 392 D CB 1.786 42.517 40.800 -0.116 0.000 1.097 392 D HN -0.127 nan 8.370 nan 0.000 0.531 393 P HA -0.169 nan 4.420 nan 0.000 0.216 393 P C 1.137 178.359 177.300 -0.130 0.000 1.153 393 P CA 1.116 64.135 63.100 -0.135 0.000 0.858 393 P CB 0.480 32.120 31.700 -0.100 0.000 0.789 394 E N 0.082 120.214 120.200 -0.113 0.000 2.049 394 E HA -0.249 4.100 4.350 -0.001 0.000 0.198 394 E C 1.826 178.346 176.600 -0.132 0.000 1.007 394 E CA 1.709 58.045 56.400 -0.106 0.000 0.809 394 E CB -0.221 29.428 29.700 -0.086 0.000 0.749 394 E HN 0.138 nan 8.360 nan 0.000 0.450 395 K N -0.313 119.999 120.400 -0.146 0.000 2.097 395 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 395 K C 2.129 178.570 176.600 -0.265 0.000 1.050 395 K CA 1.167 57.350 56.287 -0.172 0.000 0.938 395 K CB 0.037 32.445 32.500 -0.152 0.000 0.718 395 K HN 0.048 nan 8.250 nan 0.000 0.442 396 V N 0.941 120.673 119.914 -0.303 0.000 2.343 396 V HA -0.206 3.913 4.120 -0.001 0.000 0.247 396 V C 2.359 178.197 176.094 -0.426 0.000 1.051 396 V CA 2.232 64.240 62.300 -0.486 0.000 1.036 396 V CB -0.967 30.660 31.823 -0.325 0.000 0.654 396 V HN 0.505 nan 8.190 nan 0.000 0.451 397 G N -0.336 108.315 108.800 -0.248 0.000 2.422 397 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 397 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 397 G C 1.646 176.444 174.900 -0.170 0.000 1.146 397 G CA 1.243 46.239 45.100 -0.175 0.000 0.769 397 G HN 0.397 nan 8.290 nan 0.000 0.547 398 V N 1.391 121.200 119.914 -0.175 0.000 2.307 398 V HA -0.071 4.049 4.120 -0.001 0.000 0.245 398 V C 3.303 179.300 176.094 -0.162 0.000 1.045 398 V CA 1.946 64.164 62.300 -0.138 0.000 1.024 398 V CB -0.789 30.965 31.823 -0.114 0.000 0.651 398 V HN 0.458 nan 8.190 nan 0.000 0.449 399 A N -0.502 122.153 122.820 -0.275 0.000 1.933 399 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 399 A C 2.238 179.669 177.584 -0.255 0.000 1.175 399 A CA 1.592 53.458 52.037 -0.285 0.000 0.628 399 A CB -0.473 18.228 19.000 -0.498 0.000 0.814 399 A HN 0.486 nan 8.150 nan 0.000 0.444 400 L N 0.177 121.193 121.223 -0.344 0.000 2.005 400 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 400 L C 3.146 180.015 176.870 -0.002 0.000 1.072 400 L CA 1.695 56.460 54.840 -0.126 0.000 0.744 400 L CB -0.517 41.477 42.059 -0.108 0.000 0.895 400 L HN 0.642 nan 8.230 nan 0.000 0.433 401 S N -0.443 115.234 115.700 -0.039 0.000 2.374 401 S HA -0.269 4.200 4.470 -0.001 0.000 0.227 401 S C 1.703 176.310 174.600 0.012 0.000 1.037 401 S CA 1.627 59.823 58.200 -0.007 0.000 1.024 401 S CB -0.505 62.679 63.200 -0.027 0.000 0.861 401 S HN 0.474 nan 8.310 nan 0.000 0.456 402 E N 1.635 121.834 120.200 -0.000 0.000 2.077 402 E HA -0.041 4.308 4.350 -0.001 0.000 0.193 402 E C 2.506 179.132 176.600 0.043 0.000 0.989 402 E CA 1.012 57.424 56.400 0.020 0.000 0.800 402 E CB -0.459 29.252 29.700 0.018 0.000 0.746 402 E HN 0.741 nan 8.360 nan 0.000 0.452 403 A N 1.245 124.106 122.820 0.069 0.000 1.902 403 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 403 A C 2.171 179.814 177.584 0.098 0.000 1.181 403 A CA 1.081 53.174 52.037 0.093 0.000 0.623 403 A CB -0.591 18.509 19.000 0.168 0.000 0.818 403 A HN 0.125 nan 8.150 nan 0.000 0.443 404 I N -0.183 120.465 120.570 0.130 0.000 2.099 404 I HA -0.331 3.838 4.170 -0.001 0.000 0.239 404 I C 3.027 179.190 176.117 0.077 0.000 1.066 404 I CA 1.233 62.613 61.300 0.133 0.000 1.324 404 I CB -0.462 37.612 38.000 0.123 0.000 1.037 404 I HN 0.363 nan 8.210 nan 0.000 0.401 405 A N -0.138 122.713 122.820 0.052 0.000 1.958 405 A HA -0.274 4.046 4.320 -0.001 0.000 0.221 405 A C 2.418 180.019 177.584 0.028 0.000 1.178 405 A CA 2.539 54.596 52.037 0.035 0.000 0.642 405 A CB -0.871 18.145 19.000 0.025 0.000 0.816 405 A HN 0.435 nan 8.150 nan 0.000 0.453 406 S N -2.362 113.351 115.700 0.022 0.000 2.481 406 S HA 0.277 4.747 4.470 -0.001 0.000 0.231 406 S C 1.450 176.047 174.600 -0.005 0.000 0.996 406 S CA 1.287 59.484 58.200 -0.005 0.000 0.942 406 S CB 0.040 63.217 63.200 -0.039 0.000 0.768 406 S HN 1.656 nan 8.310 nan 0.000 0.520 407 G N 0.627 109.440 108.800 0.021 0.000 2.227 407 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.168 407 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.168 407 G C -0.514 174.406 174.900 0.033 0.000 1.006 407 G CA -0.038 45.078 45.100 0.028 0.000 0.684 407 G HN 0.417 nan 8.290 nan 0.000 0.489 408 D N -0.148 120.271 120.400 0.032 0.000 2.419 408 D HA 0.222 4.862 4.640 -0.001 0.000 0.219 408 D C 1.373 177.680 176.300 0.012 0.000 1.349 408 D CA -0.280 53.708 54.000 -0.020 0.000 0.964 408 D CB -0.207 40.532 40.800 -0.101 0.000 1.463 408 D HN 0.220 nan 8.370 nan 0.000 0.573 409 W N 4.397 125.747 121.300 0.084 0.000 2.350 409 W HA -0.128 4.532 4.660 -0.001 0.000 0.289 409 W C 0.939 177.581 176.519 0.205 0.000 1.215 409 W CA 0.328 57.748 57.345 0.125 0.000 1.236 409 W CB -0.571 28.962 29.460 0.121 0.000 1.130 409 W HN 0.302 nan 8.180 nan 0.000 0.541 410 R N 1.010 120.941 120.500 -0.949 0.000 2.139 410 R HA -0.148 4.192 4.340 -0.001 0.000 0.243 410 R C 2.494 178.700 176.300 -0.158 0.000 1.145 410 R CA 2.089 57.702 56.100 -0.811 0.000 0.976 410 R CB -0.745 29.041 30.300 -0.858 0.000 0.866 410 R HN 0.272 nan 8.270 nan 0.000 0.449 411 L N -0.293 120.878 121.223 -0.087 0.000 2.051 411 L HA -0.269 4.070 4.340 -0.001 0.000 0.214 411 L C 2.304 179.246 176.870 0.119 0.000 1.076 411 L CA 1.374 56.215 54.840 0.001 0.000 0.758 411 L CB -0.612 41.432 42.059 -0.026 0.000 0.890 411 L HN 0.157 nan 8.230 nan 0.000 0.433 412 F N 0.493 120.471 119.950 0.046 0.000 2.115 412 F HA -0.297 4.229 4.527 -0.001 0.000 0.300 412 F C 2.010 177.840 175.800 0.050 0.000 1.092 412 F CA 1.686 59.700 58.000 0.024 0.000 1.245 412 F CB -0.373 38.533 39.000 -0.156 0.000 0.995 412 F HN -0.091 nan 8.300 nan 0.000 0.481 413 F N -1.043 118.971 119.950 0.106 0.000 2.317 413 F HA 0.026 4.553 4.527 -0.001 0.000 0.293 413 F C 2.027 177.724 175.800 -0.173 0.000 1.085 413 F CA 0.631 58.590 58.000 -0.069 0.000 1.390 413 F CB -0.992 38.039 39.000 0.051 0.000 1.077 413 F HN 0.009 nan 8.300 nan 0.000 0.517 414 L N 0.104 121.350 121.223 0.038 0.000 2.056 414 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 414 L C 2.308 179.107 176.870 -0.118 0.000 1.078 414 L CA 1.755 56.558 54.840 -0.062 0.000 0.749 414 L CB -0.820 41.190 42.059 -0.081 0.000 0.901 414 L HN 0.017 nan 8.230 nan 0.000 0.433 415 Q N -0.186 119.569 119.800 -0.076 0.000 2.084 415 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 415 Q C 2.388 178.191 176.000 -0.329 0.000 0.978 415 Q CA 1.324 57.070 55.803 -0.095 0.000 0.844 415 Q CB -0.656 28.177 28.738 0.157 0.000 0.898 415 Q HN 0.473 nan 8.270 nan 0.000 0.426 416 R N 1.031 121.347 120.500 -0.306 0.000 2.083 416 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 416 R C 1.366 177.364 176.300 -0.502 0.000 1.137 416 R CA 1.616 57.367 56.100 -0.583 0.000 0.951 416 R CB -0.176 29.396 30.300 -1.213 0.000 0.851 416 R HN 0.252 nan 8.270 nan 0.000 0.434 417 D N -0.073 120.110 120.400 -0.362 0.000 2.117 417 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 417 D C 2.131 178.279 176.300 -0.254 0.000 0.982 417 D CA 1.022 54.860 54.000 -0.270 0.000 0.828 417 D CB -0.159 40.530 40.800 -0.185 0.000 0.967 417 D HN 0.250 nan 8.370 nan 0.000 0.464 418 R N 0.265 120.610 120.500 -0.259 0.000 2.096 418 R HA -0.060 4.280 4.340 -0.001 0.000 0.235 418 R C 2.374 178.488 176.300 -0.310 0.000 1.127 418 R CA 0.521 56.479 56.100 -0.238 0.000 0.968 418 R CB -0.199 29.979 30.300 -0.205 0.000 0.861 418 R HN 0.068 nan 8.270 nan 0.000 0.440 419 V N 1.850 121.477 119.914 -0.478 0.000 2.323 419 V HA -0.232 3.888 4.120 -0.001 0.000 0.244 419 V C 2.378 178.264 176.094 -0.347 0.000 1.041 419 V CA 1.939 63.904 62.300 -0.559 0.000 1.025 419 V CB -0.512 30.663 31.823 -1.080 0.000 0.656 419 V HN 0.414 nan 8.190 nan 0.000 0.451 420 R N 1.071 121.389 120.500 -0.303 0.000 2.193 420 R HA -0.081 4.258 4.340 -0.001 0.000 0.229 420 R C 1.618 177.825 176.300 -0.155 0.000 1.110 420 R CA 1.707 57.688 56.100 -0.197 0.000 0.988 420 R CB -0.480 29.709 30.300 -0.185 0.000 0.871 420 R HN 0.563 nan 8.270 nan 0.000 0.458 421 E N 1.461 121.563 120.200 -0.163 0.000 2.489 421 E HA 0.382 4.732 4.350 -0.001 0.000 0.204 421 E C 0.680 177.212 176.600 -0.112 0.000 1.006 421 E CA 0.189 56.516 56.400 -0.122 0.000 0.936 421 E CB 0.377 30.008 29.700 -0.114 0.000 1.002 421 E HN 0.584 nan 8.360 nan 0.000 0.488 422 A N 0.974 123.710 122.820 -0.139 0.000 2.581 422 A HA 0.443 4.762 4.320 -0.001 0.000 0.257 422 A C 0.885 178.418 177.584 -0.084 0.000 1.022 422 A CA 0.896 52.859 52.037 -0.124 0.000 0.812 422 A CB -1.077 17.827 19.000 -0.160 0.000 0.918 422 A HN 0.871 nan 8.150 nan 0.000 0.516 423 K N 2.223 122.587 120.400 -0.061 0.000 2.098 423 K HA 0.574 4.894 4.320 -0.001 0.000 0.261 423 K C 0.782 177.370 176.600 -0.020 0.000 0.987 423 K CA 0.021 56.285 56.287 -0.038 0.000 0.916 423 K CB 0.512 32.995 32.500 -0.029 0.000 1.039 423 K HN 1.053 nan 8.250 nan 0.000 0.455 424 L N 0.626 121.846 121.223 -0.005 0.000 2.046 424 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 424 L C 1.570 178.468 176.870 0.047 0.000 1.077 424 L CA 2.078 56.935 54.840 0.030 0.000 0.747 424 L CB -0.180 41.898 42.059 0.032 0.000 0.896 424 L HN 0.883 nan 8.230 nan 0.000 0.432 425 D N -0.311 120.101 120.400 0.020 0.000 2.149 425 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 425 D C 1.750 178.063 176.300 0.021 0.000 0.990 425 D CA 1.387 55.396 54.000 0.015 0.000 0.839 425 D CB -0.168 40.632 40.800 0.000 0.000 0.948 425 D HN 0.429 nan 8.370 nan 0.000 0.460 426 D N -0.251 120.159 120.400 0.015 0.000 2.149 426 D HA -0.055 4.585 4.640 -0.001 0.000 0.201 426 D C 2.268 178.589 176.300 0.035 0.000 0.972 426 D CA 0.308 54.318 54.000 0.016 0.000 0.835 426 D CB -0.005 40.792 40.800 -0.006 0.000 0.966 426 D HN 0.093 nan 8.370 nan 0.000 0.476 427 V N 0.910 120.851 119.914 0.045 0.000 2.379 427 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 427 V C 2.529 178.745 176.094 0.204 0.000 1.044 427 V CA 1.372 63.722 62.300 0.083 0.000 1.036 427 V CB -0.457 31.382 31.823 0.027 0.000 0.664 427 V HN 0.080 nan 8.190 nan 0.000 0.453 428 Q N 1.026 120.945 119.800 0.199 0.000 2.030 428 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 428 Q C 2.371 178.386 176.000 0.026 0.000 0.986 428 Q CA 2.429 58.287 55.803 0.091 0.000 0.843 428 Q CB -0.470 28.266 28.738 -0.003 0.000 0.904 428 Q HN 0.572 nan 8.270 nan 0.000 0.420 429 R N -0.516 120.002 120.500 0.031 0.000 2.091 429 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 429 R C 2.066 178.404 176.300 0.064 0.000 1.136 429 R CA 1.574 57.688 56.100 0.023 0.000 0.959 429 R CB -0.596 29.719 30.300 0.025 0.000 0.856 429 R HN 0.339 nan 8.270 nan 0.000 0.437 430 A N 0.905 123.785 122.820 0.100 0.000 1.865 430 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 430 A C 2.458 180.158 177.584 0.194 0.000 1.191 430 A CA 1.966 54.102 52.037 0.164 0.000 0.623 430 A CB -1.083 17.971 19.000 0.090 0.000 0.826 430 A HN 0.591 nan 8.150 nan 0.000 0.444 431 A N -0.784 122.119 122.820 0.138 0.000 1.877 431 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 431 A C 2.239 179.828 177.584 0.009 0.000 1.186 431 A CA 1.832 53.931 52.037 0.102 0.000 0.620 431 A CB -1.050 18.066 19.000 0.194 0.000 0.822 431 A HN 0.443 nan 8.150 nan 0.000 0.443 432 V N -0.237 119.656 119.914 -0.035 0.000 2.392 432 V HA -0.264 3.856 4.120 -0.001 0.000 0.249 432 V C 2.966 179.020 176.094 -0.066 0.000 1.059 432 V CA 2.020 64.272 62.300 -0.079 0.000 1.051 432 V CB -1.039 30.724 31.823 -0.100 0.000 0.658 432 V HN 0.626 nan 8.190 nan 0.000 0.455 433 A N -1.830 120.967 122.820 -0.039 0.000 2.016 433 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 433 A C 1.934 179.307 177.584 -0.352 0.000 1.162 433 A CA 1.214 53.153 52.037 -0.163 0.000 0.662 433 A CB -0.431 18.468 19.000 -0.167 0.000 0.812 433 A HN 0.593 nan 8.150 nan 0.000 0.450 434 Y N -0.724 119.536 120.300 -0.066 0.000 2.503 434 Y HA 0.314 4.863 4.550 -0.001 0.000 0.277 434 Y C 0.680 176.509 175.900 -0.118 0.000 1.102 434 Y CA 0.175 58.215 58.100 -0.100 0.000 1.261 434 Y CB 0.202 38.601 38.460 -0.102 0.000 1.096 434 Y HN 0.041 nan 8.280 nan 0.000 0.546 435 L N 2.451 123.622 121.223 -0.086 0.000 2.449 435 L HA 0.325 4.665 4.340 -0.001 0.000 0.255 435 L C -0.743 176.076 176.870 -0.086 0.000 1.167 435 L CA -0.607 54.039 54.840 -0.324 0.000 1.090 435 L CB -0.342 41.438 42.059 -0.464 0.000 1.385 435 L HN -0.122 nan 8.230 nan 0.000 0.411 436 V N -1.468 118.522 119.914 0.126 0.000 2.789 436 V HA 0.446 4.565 4.120 -0.001 0.000 0.311 436 V C 0.970 177.187 176.094 0.205 0.000 1.073 436 V CA -1.051 61.318 62.300 0.115 0.000 0.921 436 V CB 2.083 33.914 31.823 0.012 0.000 1.009 436 V HN 0.560 nan 8.190 nan 0.000 0.426 437 R N 2.819 123.394 120.500 0.125 0.000 2.113 437 R HA -0.186 4.154 4.340 -0.001 0.000 0.244 437 R C 2.168 178.496 176.300 0.046 0.000 1.142 437 R CA 2.831 58.978 56.100 0.079 0.000 0.953 437 R CB -0.484 29.841 30.300 0.041 0.000 0.860 437 R HN 1.088 nan 8.270 nan 0.000 0.438 438 S N -0.167 115.559 115.700 0.044 0.000 2.440 438 S HA -0.086 4.384 4.470 -0.001 0.000 0.238 438 S C 1.109 175.746 174.600 0.061 0.000 1.010 438 S CA 1.331 59.555 58.200 0.039 0.000 0.972 438 S CB -0.212 63.007 63.200 0.032 0.000 0.774 438 S HN 0.434 nan 8.310 nan 0.000 0.501 439 N N 0.942 119.693 118.700 0.085 0.000 2.236 439 N HA 0.169 4.909 4.740 -0.001 0.000 0.196 439 N C 0.235 175.751 175.510 0.012 0.000 1.114 439 N CA 0.041 53.166 53.050 0.125 0.000 0.859 439 N CB 0.101 38.661 38.487 0.122 0.000 0.982 439 N HN 0.532 nan 8.380 nan 0.000 0.493 440 R N 0.628 121.053 120.500 -0.125 0.000 2.368 440 R HA 0.374 4.714 4.340 -0.001 0.000 0.302 440 R C -1.012 175.147 176.300 -0.236 0.000 1.002 440 R CA 0.103 55.944 56.100 -0.431 0.000 0.929 440 R CB 0.649 30.710 30.300 -0.398 0.000 1.073 440 R HN -0.161 nan 8.270 nan 0.000 0.464 441 T N 3.809 118.209 114.554 -0.256 0.000 2.928 441 T HA 0.260 4.610 4.350 -0.001 0.000 0.296 441 T C -1.103 173.540 174.700 -0.094 0.000 1.000 441 T CA -0.697 61.337 62.100 -0.110 0.000 0.989 441 T CB 1.675 70.512 68.868 -0.051 0.000 1.005 441 T HN 0.575 nan 8.240 nan 0.000 0.442 442 E N 0.984 121.156 120.200 -0.046 0.000 2.222 442 E HA 0.736 5.086 4.350 -0.001 0.000 0.272 442 E C 0.012 176.624 176.600 0.021 0.000 0.982 442 E CA -0.965 55.427 56.400 -0.013 0.000 0.842 442 E CB 1.964 31.659 29.700 -0.008 0.000 1.144 442 E HN 0.744 nan 8.360 nan 0.000 0.397 443 G N 0.784 109.614 108.800 0.050 0.000 2.649 443 G HA2 0.623 4.583 3.960 -0.001 0.000 0.290 443 G HA3 0.623 4.583 3.960 -0.001 0.000 0.290 443 G C -1.544 173.414 174.900 0.097 0.000 1.426 443 G CA -0.921 44.222 45.100 0.072 0.000 0.794 443 G HN 0.513 nan 8.290 nan 0.000 0.483 444 R N -1.048 119.518 120.500 0.110 0.000 2.604 444 R HA 0.553 4.892 4.340 -0.001 0.000 0.270 444 R C -2.152 174.253 176.300 0.175 0.000 1.052 444 R CA -1.065 55.112 56.100 0.129 0.000 0.902 444 R CB 1.812 32.157 30.300 0.075 0.000 1.233 444 R HN 0.583 nan 8.270 nan 0.000 0.455 445 Y N 4.184 124.528 120.300 0.074 0.000 2.334 445 Y HA 0.449 4.999 4.550 0.000 0.000 0.336 445 Y C -0.917 175.016 175.900 0.054 0.000 0.960 445 Y CA -1.216 56.920 58.100 0.061 0.000 1.164 445 Y CB 1.238 39.738 38.460 0.067 0.000 1.155 445 Y HN 0.520 nan 8.280 nan 0.000 0.478 446 I N 8.420 128.683 120.570 -0.512 0.000 2.355 446 I HA 0.355 4.525 4.170 -0.001 0.000 0.288 446 I C -2.315 173.360 176.117 -0.736 0.000 0.999 446 I CA -3.024 58.001 61.300 -0.459 0.000 1.163 446 I CB 0.585 38.463 38.000 -0.202 0.000 1.316 446 I HN 0.569 nan 8.210 nan 0.000 0.454 447 P HA 0.335 nan 4.420 nan 0.000 0.268 447 P C 0.571 177.762 177.300 -0.182 0.000 1.208 447 P CA 0.946 63.835 63.100 -0.351 0.000 0.777 447 P CB 0.186 31.852 31.700 -0.056 0.000 0.875 448 T N 0.000 114.507 114.554 -0.079 0.000 3.816 448 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 448 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 448 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 448 T HN 0.000 nan 8.240 nan 0.000 0.658