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 2qlv_1_E DATA FIRST_RESID 161 DATA SEQUENCE SLMVPVEIRW QQGGSKVYVT GSFTKWRKMI GLIPDSDNNG SFHVKLRLLP DATA SEQUENCE GTHRFRFIVD NELRVSDFLP TATDQMGNFV NYIEVRQXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXTDIP DATA SEQUENCE AVFTXXXXXX XXXXXXXXXX XXXXXXXXXP PQLPPQXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXHVVLNH LVTSSIKHNT LCVASIVRYK QKYVTQILYT DATA SEQUENCE PI 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 161 S HA 0.000 nan 4.470 nan 0.000 0.327 161 S C 0.000 174.598 174.600 -0.003 0.000 1.055 161 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 161 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 162 L N 4.090 125.312 121.223 -0.000 0.000 3.289 162 L HA 0.441 4.781 4.340 -0.001 0.000 0.291 162 L C 0.075 176.947 176.870 0.002 0.000 1.279 162 L CA -0.025 54.817 54.840 0.003 0.000 1.025 162 L CB 0.297 42.361 42.059 0.009 0.000 1.413 162 L HN 0.549 nan 8.230 nan 0.000 0.593 163 M N 1.381 120.976 119.600 -0.008 0.000 2.266 163 M HA 0.161 4.640 4.480 -0.001 0.000 0.340 163 M C -0.127 176.153 176.300 -0.032 0.000 1.486 163 M CA -0.219 55.069 55.300 -0.020 0.000 1.209 163 M CB 0.902 33.481 32.600 -0.035 0.000 1.714 163 M HN -0.114 nan 8.290 nan 0.000 0.459 164 V N 6.287 126.186 119.914 -0.026 0.000 2.694 164 V HA 0.038 4.157 4.120 -0.001 0.000 0.306 164 V C -2.093 173.962 176.094 -0.065 0.000 1.054 164 V CA -1.021 61.261 62.300 -0.030 0.000 1.161 164 V CB -0.142 31.676 31.823 -0.008 0.000 0.916 164 V HN 0.629 nan 8.190 nan 0.000 0.490 165 P HA 0.362 nan 4.420 nan 0.000 0.281 165 P C -0.871 176.382 177.300 -0.079 0.000 1.286 165 P CA 0.029 63.086 63.100 -0.072 0.000 0.772 165 P CB 0.857 32.527 31.700 -0.050 0.000 0.862 166 V N 3.235 123.078 119.914 -0.119 0.000 2.769 166 V HA 0.439 4.558 4.120 -0.001 0.000 0.312 166 V C -0.015 176.008 176.094 -0.118 0.000 1.061 166 V CA -0.688 61.542 62.300 -0.117 0.000 0.931 166 V CB 2.330 34.053 31.823 -0.167 0.000 1.010 166 V HN 0.419 nan 8.190 nan 0.000 0.433 167 E N 2.711 122.867 120.200 -0.073 0.000 2.182 167 E HA 0.551 4.901 4.350 -0.001 0.000 0.258 167 E C -1.501 175.094 176.600 -0.009 0.000 0.879 167 E CA -0.620 55.757 56.400 -0.038 0.000 0.754 167 E CB 1.351 31.040 29.700 -0.019 0.000 1.162 167 E HN 0.545 nan 8.360 nan 0.000 0.419 168 I N 4.213 124.768 120.570 -0.025 0.000 2.395 168 I HA 0.320 4.489 4.170 -0.001 0.000 0.289 168 I C 0.158 176.404 176.117 0.214 0.000 1.023 168 I CA 0.065 61.381 61.300 0.027 0.000 1.350 168 I CB 1.063 38.958 38.000 -0.175 0.000 1.409 168 I HN 0.497 nan 8.210 nan 0.000 0.507 169 R N 5.113 125.802 120.500 0.314 0.000 2.807 169 R HA 0.481 4.821 4.340 -0.001 0.000 0.276 169 R C -1.442 175.091 176.300 0.388 0.000 0.979 169 R CA -0.837 55.467 56.100 0.339 0.000 0.928 169 R CB 2.589 33.012 30.300 0.205 0.000 1.191 169 R HN 0.626 nan 8.270 nan 0.000 0.471 170 W N 3.116 124.494 121.300 0.130 0.000 2.864 170 W HA 0.247 4.907 4.660 -0.001 0.000 0.343 170 W C -1.144 175.429 176.519 0.089 0.000 1.109 170 W CA -0.571 56.730 57.345 -0.074 0.000 1.192 170 W CB 2.129 31.445 29.460 -0.240 0.000 1.426 170 W HN 0.714 nan 8.180 nan 0.000 0.529 171 Q N 2.291 121.675 119.800 -0.694 0.000 2.330 171 Q HA 0.182 4.522 4.340 -0.001 0.000 0.290 171 Q C -1.015 174.760 176.000 -0.375 0.000 0.805 171 Q CA -0.159 55.443 55.803 -0.336 0.000 1.054 171 Q CB 0.350 28.886 28.738 -0.337 0.000 1.367 171 Q HN 0.592 nan 8.270 nan 0.000 0.387 172 Q N 0.701 120.165 119.800 -0.560 0.000 2.366 172 Q HA 0.443 4.783 4.340 -0.001 0.000 0.356 172 Q C 0.082 176.339 176.000 0.428 0.000 0.866 172 Q CA -0.062 55.694 55.803 -0.079 0.000 1.109 172 Q CB 1.669 30.202 28.738 -0.341 0.000 1.361 172 Q HN 0.607 nan 8.270 nan 0.000 0.404 173 G N -0.041 109.020 108.800 0.436 0.000 2.782 173 G HA2 0.136 4.096 3.960 -0.001 0.000 0.228 173 G HA3 0.136 4.096 3.960 -0.001 0.000 0.228 173 G C 0.080 175.263 174.900 0.473 0.000 1.372 173 G CA -0.327 45.026 45.100 0.422 0.000 0.862 173 G HN 1.008 nan 8.290 nan 0.000 0.547 174 G N -2.493 106.492 108.800 0.308 0.000 2.587 174 G HA2 0.383 4.343 3.960 -0.001 0.000 0.686 174 G HA3 0.383 4.343 3.960 -0.001 0.000 0.686 174 G C 0.553 175.619 174.900 0.276 0.000 1.236 174 G CA 0.564 45.757 45.100 0.155 0.000 0.820 174 G HN 1.904 nan 8.290 nan 0.000 0.645 175 S N -0.032 115.748 115.700 0.133 0.000 2.506 175 S HA 0.217 4.687 4.470 -0.001 0.000 0.230 175 S C 0.766 175.421 174.600 0.093 0.000 1.066 175 S CA 0.787 59.104 58.200 0.196 0.000 0.940 175 S CB 0.093 63.358 63.200 0.109 0.000 0.818 175 S HN 0.578 nan 8.310 nan 0.000 0.518 176 K N 1.906 122.250 120.400 -0.092 0.000 2.244 176 K HA 0.671 4.990 4.320 -0.001 0.000 0.260 176 K C -1.189 175.157 176.600 -0.423 0.000 0.951 176 K CA -0.293 55.862 56.287 -0.220 0.000 0.826 176 K CB 2.126 34.592 32.500 -0.056 0.000 1.108 176 K HN -0.039 nan 8.250 nan 0.000 0.433 177 V N 3.769 123.289 119.914 -0.656 0.000 2.808 177 V HA 0.512 4.631 4.120 -0.001 0.000 0.308 177 V C -1.457 174.340 176.094 -0.495 0.000 1.099 177 V CA -0.882 61.062 62.300 -0.594 0.000 0.920 177 V CB 1.598 32.856 31.823 -0.942 0.000 1.014 177 V HN 0.676 nan 8.190 nan 0.000 0.425 178 Y N 2.212 122.433 120.300 -0.132 0.000 2.715 178 Y HA 0.853 5.402 4.550 -0.001 0.000 0.331 178 Y C -0.218 175.639 175.900 -0.072 0.000 1.197 178 Y CA -1.284 56.775 58.100 -0.069 0.000 1.079 178 Y CB 1.990 40.410 38.460 -0.067 0.000 1.298 178 Y HN 0.495 nan 8.280 nan 0.000 0.477 179 V N -1.445 118.515 119.914 0.076 0.000 2.925 179 V HA 0.971 5.091 4.120 -0.001 0.000 0.311 179 V C -0.893 175.126 176.094 -0.125 0.000 1.104 179 V CA -0.887 61.326 62.300 -0.145 0.000 0.954 179 V CB 1.343 32.995 31.823 -0.285 0.000 1.022 179 V HN 0.861 nan 8.190 nan 0.000 0.427 180 T N 0.052 114.461 114.554 -0.242 0.000 2.900 180 T HA 0.998 5.348 4.350 -0.001 0.000 0.295 180 T C 0.022 174.158 174.700 -0.940 0.000 1.044 180 T CA -0.190 61.672 62.100 -0.397 0.000 0.995 180 T CB 1.773 70.565 68.868 -0.126 0.000 1.072 180 T HN 1.830 nan 8.240 nan 0.000 0.473 181 G N 0.158 108.017 108.800 -1.568 0.000 2.430 181 G HA2 0.455 4.415 3.960 -0.001 0.000 0.300 181 G HA3 0.455 4.415 3.960 -0.001 0.000 0.300 181 G C 0.641 174.386 174.900 -1.926 0.000 1.330 181 G CA -0.074 43.634 45.100 -2.320 0.000 0.813 181 G HN 1.014 nan 8.290 nan 0.000 0.487 182 S N -0.444 114.511 115.700 -1.241 0.000 2.392 182 S HA -0.219 4.251 4.470 -0.001 0.000 0.232 182 S C 1.844 176.287 174.600 -0.260 0.000 1.041 182 S CA 2.356 60.296 58.200 -0.434 0.000 1.026 182 S CB -0.688 62.502 63.200 -0.017 0.000 0.845 182 S HN 1.380 nan 8.310 nan 0.000 0.465 183 F N 1.361 121.245 119.950 -0.109 0.000 2.703 183 F HA 0.563 5.090 4.527 -0.001 0.000 0.299 183 F C 0.753 176.480 175.800 -0.122 0.000 1.229 183 F CA -0.267 57.700 58.000 -0.054 0.000 1.430 183 F CB -1.067 37.898 39.000 -0.059 0.000 1.053 183 F HN 0.048 nan 8.300 nan 0.000 0.513 184 T N -0.996 113.447 114.554 -0.186 0.000 3.515 184 T HA 0.073 4.422 4.350 -0.001 0.000 0.306 184 T C 0.421 175.049 174.700 -0.119 0.000 0.881 184 T CA -0.553 61.474 62.100 -0.121 0.000 0.930 184 T CB -0.071 68.681 68.868 -0.194 0.000 1.206 184 T HN 0.241 nan 8.240 nan 0.000 0.662 185 K N 0.893 121.221 120.400 -0.121 0.000 3.016 185 K HA -0.209 4.110 4.320 -0.001 0.000 0.262 185 K C -0.806 175.887 176.600 0.155 0.000 1.043 185 K CA 0.693 57.004 56.287 0.040 0.000 0.761 185 K CB -1.623 30.913 32.500 0.059 0.000 1.230 185 K HN 0.611 nan 8.250 nan 0.000 0.485 186 W N 0.402 121.643 121.300 -0.098 0.000 6.170 186 W HA -0.294 4.365 4.660 -0.000 0.000 0.394 186 W C 0.437 176.912 176.519 -0.073 0.000 1.480 186 W CA 1.337 58.622 57.345 -0.100 0.000 1.027 186 W CB -1.878 27.532 29.460 -0.083 0.000 2.638 186 W HN 0.510 nan 8.180 nan 0.000 1.547 187 R N 0.282 120.821 120.500 0.065 0.000 2.734 187 R HA 0.463 4.803 4.340 -0.001 0.000 0.242 187 R C -0.558 175.739 176.300 -0.004 0.000 1.617 187 R CA -0.940 55.183 56.100 0.038 0.000 1.572 187 R CB 1.100 31.427 30.300 0.044 0.000 1.477 187 R HN 0.113 nan 8.270 nan 0.000 0.707 188 K N 3.172 123.554 120.400 -0.029 0.000 2.820 188 K HA 0.051 4.371 4.320 -0.001 0.000 0.346 188 K C -1.657 174.913 176.600 -0.050 0.000 1.337 188 K CA -0.244 56.021 56.287 -0.038 0.000 1.114 188 K CB 0.592 33.083 32.500 -0.014 0.000 1.366 188 K HN 0.553 nan 8.250 nan 0.000 0.441 189 M N 3.544 123.099 119.600 -0.074 0.000 2.300 189 M HA 0.507 4.987 4.480 -0.001 0.000 0.348 189 M C -0.489 175.877 176.300 0.110 0.000 1.151 189 M CA -0.976 54.297 55.300 -0.046 0.000 1.046 189 M CB 1.041 33.496 32.600 -0.241 0.000 1.647 189 M HN 0.268 nan 8.290 nan 0.000 0.451 190 I N 2.806 123.469 120.570 0.155 0.000 2.315 190 I HA 0.450 4.619 4.170 -0.001 0.000 0.291 190 I C 0.802 177.031 176.117 0.187 0.000 1.006 190 I CA 0.177 61.568 61.300 0.153 0.000 1.265 190 I CB 1.366 39.411 38.000 0.076 0.000 1.387 190 I HN 0.903 nan 8.210 nan 0.000 0.475 191 G N 6.287 115.169 108.800 0.137 0.000 2.483 191 G HA2 0.475 4.435 3.960 -0.001 0.000 0.248 191 G HA3 0.475 4.435 3.960 -0.001 0.000 0.248 191 G C -0.599 174.217 174.900 -0.140 0.000 1.248 191 G CA -0.363 44.614 45.100 -0.205 0.000 0.838 191 G HN 0.360 nan 8.290 nan 0.000 0.566 192 L N 1.414 122.529 121.223 -0.179 0.000 2.309 192 L HA 0.422 4.761 4.340 -0.001 0.000 0.282 192 L C 0.126 176.983 176.870 -0.023 0.000 1.036 192 L CA -0.537 54.272 54.840 -0.052 0.000 0.806 192 L CB 1.758 43.857 42.059 0.066 0.000 1.220 192 L HN 0.323 nan 8.230 nan 0.000 0.429 193 I N 4.652 125.132 120.570 -0.149 0.000 2.519 193 I HA 0.272 4.441 4.170 -0.001 0.000 0.287 193 I C -2.014 173.933 176.117 -0.282 0.000 1.047 193 I CA -1.807 59.365 61.300 -0.212 0.000 1.381 193 I CB 0.484 38.303 38.000 -0.302 0.000 1.417 193 I HN 0.429 nan 8.210 nan 0.000 0.540 194 P HA 0.024 nan 4.420 nan 0.000 0.268 194 P C -1.056 176.100 177.300 -0.239 0.000 1.204 194 P CA -0.133 62.726 63.100 -0.401 0.000 0.768 194 P CB 0.350 31.855 31.700 -0.325 0.000 0.842 195 D N 0.972 121.250 120.400 -0.203 0.000 2.383 195 D HA -0.002 4.638 4.640 -0.001 0.000 0.252 195 D C 1.355 177.638 176.300 -0.029 0.000 1.166 195 D CA 0.379 54.396 54.000 0.028 0.000 0.879 195 D CB 0.689 41.498 40.800 0.014 0.000 1.164 195 D HN 0.289 nan 8.370 nan 0.000 0.462 196 S N 2.617 118.334 115.700 0.027 0.000 2.380 196 S HA -0.200 4.270 4.470 -0.001 0.000 0.217 196 S C 1.348 175.928 174.600 -0.034 0.000 1.036 196 S CA 0.864 59.058 58.200 -0.010 0.000 1.050 196 S CB -0.166 63.035 63.200 0.002 0.000 1.016 196 S HN 0.466 nan 8.310 nan 0.000 0.419 197 D N 2.028 122.408 120.400 -0.033 0.000 2.087 197 D HA 0.000 4.640 4.640 -0.001 0.000 0.192 197 D C 0.649 176.919 176.300 -0.050 0.000 0.993 197 D CA 1.011 54.987 54.000 -0.041 0.000 0.828 197 D CB -0.568 40.207 40.800 -0.043 0.000 0.968 197 D HN 0.314 nan 8.370 nan 0.000 0.448 198 N N 1.056 119.722 118.700 -0.056 0.000 2.479 198 N HA 0.078 4.818 4.740 -0.001 0.000 0.285 198 N C -0.601 174.857 175.510 -0.086 0.000 1.075 198 N CA -0.170 52.840 53.050 -0.067 0.000 0.967 198 N CB 1.112 39.555 38.487 -0.073 0.000 1.137 198 N HN -0.021 nan 8.380 nan 0.000 0.472 199 N N -0.028 118.622 118.700 -0.083 0.000 2.482 199 N HA 0.497 5.236 4.740 -0.001 0.000 0.279 199 N C 0.938 176.397 175.510 -0.084 0.000 1.182 199 N CA 0.756 53.745 53.050 -0.103 0.000 0.969 199 N CB 0.807 39.252 38.487 -0.071 0.000 1.201 199 N HN 0.619 nan 8.380 nan 0.000 0.523 200 G N -0.594 108.154 108.800 -0.087 0.000 2.234 200 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 200 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 200 G C -0.187 174.787 174.900 0.123 0.000 0.987 200 G CA 0.679 45.803 45.100 0.041 0.000 0.625 200 G HN 0.964 nan 8.290 nan 0.000 0.532 201 S N -0.343 115.327 115.700 -0.051 0.000 2.607 201 S HA 0.921 5.390 4.470 -0.001 0.000 0.303 201 S C -0.634 173.904 174.600 -0.103 0.000 1.086 201 S CA -0.851 57.410 58.200 0.102 0.000 0.995 201 S CB 2.465 65.678 63.200 0.022 0.000 1.084 201 S HN 0.578 nan 8.310 nan 0.000 0.507 202 F N -0.100 119.942 119.950 0.154 0.000 2.706 202 F HA 0.709 5.235 4.527 -0.001 0.000 0.328 202 F C 0.396 176.278 175.800 0.136 0.000 1.123 202 F CA -0.559 57.488 58.000 0.079 0.000 0.978 202 F CB 1.531 40.566 39.000 0.058 0.000 1.404 202 F HN 0.980 nan 8.300 nan 0.000 0.497 203 H N -1.503 117.736 119.070 0.281 0.000 2.967 203 H HA 0.781 5.337 4.556 -0.001 0.000 0.318 203 H C -2.284 173.111 175.328 0.113 0.000 1.375 203 H CA -1.016 55.136 56.048 0.173 0.000 1.132 203 H CB 1.341 31.158 29.762 0.091 0.000 1.848 203 H HN 0.743 nan 8.280 nan 0.000 0.524 204 V N 1.017 121.061 119.914 0.215 0.000 3.023 204 V HA 0.356 4.476 4.120 -0.001 0.000 0.294 204 V C -1.562 174.572 176.094 0.067 0.000 1.324 204 V CA -0.757 61.606 62.300 0.105 0.000 0.979 204 V CB 2.303 34.136 31.823 0.017 0.000 1.093 204 V HN 0.856 nan 8.190 nan 0.000 0.434 205 K N 5.874 126.295 120.400 0.034 0.000 2.159 205 K HA 0.797 5.117 4.320 -0.001 0.000 0.266 205 K C -1.115 175.424 176.600 -0.103 0.000 0.975 205 K CA -0.445 55.822 56.287 -0.034 0.000 0.865 205 K CB 1.873 34.363 32.500 -0.016 0.000 1.087 205 K HN 0.550 nan 8.250 nan 0.000 0.446 206 L N 1.772 122.890 121.223 -0.175 0.000 2.257 206 L HA 0.582 4.922 4.340 -0.001 0.000 0.257 206 L C -0.263 176.469 176.870 -0.229 0.000 1.033 206 L CA -1.230 53.458 54.840 -0.252 0.000 0.835 206 L CB 1.831 43.615 42.059 -0.458 0.000 1.398 206 L HN 0.418 nan 8.230 nan 0.000 0.429 207 R N 1.762 122.120 120.500 -0.237 0.000 2.352 207 R HA 0.597 4.937 4.340 -0.001 0.000 0.304 207 R C -1.517 174.650 176.300 -0.222 0.000 1.104 207 R CA -0.418 55.574 56.100 -0.180 0.000 0.991 207 R CB 0.990 31.222 30.300 -0.113 0.000 1.140 207 R HN 0.412 nan 8.270 nan 0.000 0.540 208 L N 3.834 124.904 121.223 -0.255 0.000 2.329 208 L HA 0.470 4.810 4.340 -0.001 0.000 0.279 208 L C -0.141 176.690 176.870 -0.064 0.000 1.014 208 L CA -1.286 53.386 54.840 -0.280 0.000 0.814 208 L CB 1.385 43.034 42.059 -0.682 0.000 1.257 208 L HN 0.231 nan 8.230 nan 0.000 0.424 209 L N 3.886 125.146 121.223 0.062 0.000 2.473 209 L HA 0.223 4.563 4.340 -0.001 0.000 0.268 209 L C -1.846 175.147 176.870 0.205 0.000 1.215 209 L CA -0.989 53.917 54.840 0.110 0.000 0.823 209 L CB -0.485 41.640 42.059 0.110 0.000 1.099 209 L HN 0.401 nan 8.230 nan 0.000 0.483 210 P HA 0.290 nan 4.420 nan 0.000 0.268 210 P C 0.043 177.428 177.300 0.142 0.000 1.208 210 P CA 0.282 63.471 63.100 0.148 0.000 0.777 210 P CB 0.938 32.694 31.700 0.093 0.000 0.875 211 G N 0.404 109.280 108.800 0.125 0.000 2.331 211 G HA2 0.024 3.984 3.960 -0.001 0.000 0.402 211 G HA3 0.024 3.984 3.960 -0.001 0.000 0.402 211 G C -1.129 173.743 174.900 -0.047 0.000 1.275 211 G CA -0.749 44.356 45.100 0.007 0.000 1.003 211 G HN 0.565 nan 8.290 nan 0.000 0.500 212 T N 1.441 115.912 114.554 -0.139 0.000 2.909 212 T HA 0.672 5.022 4.350 -0.001 0.000 0.286 212 T C -0.558 173.983 174.700 -0.265 0.000 1.002 212 T CA -0.116 61.956 62.100 -0.047 0.000 1.074 212 T CB 0.709 69.572 68.868 -0.008 0.000 0.984 212 T HN 0.520 nan 8.240 nan 0.000 0.495 213 H N 2.473 121.721 119.070 0.296 0.000 2.823 213 H HA 0.386 4.942 4.556 -0.001 0.000 0.332 213 H C -0.350 175.209 175.328 0.386 0.000 0.980 213 H CA -0.755 55.507 56.048 0.356 0.000 1.286 213 H CB 1.337 31.389 29.762 0.482 0.000 1.541 213 H HN 0.299 nan 8.280 nan 0.000 0.521 214 R N 2.286 122.965 120.500 0.297 0.000 2.404 214 R HA 0.494 4.833 4.340 -0.001 0.000 0.291 214 R C -0.552 175.759 176.300 0.020 0.000 1.025 214 R CA -0.339 55.867 56.100 0.177 0.000 0.991 214 R CB 0.624 31.090 30.300 0.278 0.000 1.053 214 R HN 0.480 nan 8.270 nan 0.000 0.479 215 F N -2.134 117.809 119.950 -0.011 0.000 2.817 215 F HA 0.691 5.218 4.527 -0.001 0.000 0.317 215 F C -0.913 174.857 175.800 -0.050 0.000 1.168 215 F CA -1.344 56.454 58.000 -0.337 0.000 0.911 215 F CB 1.412 40.156 39.000 -0.427 0.000 1.337 215 F HN 0.244 nan 8.300 nan 0.000 0.464 216 R N -0.046 120.509 120.500 0.093 0.000 2.831 216 R HA 0.722 5.061 4.340 -0.001 0.000 0.266 216 R C -2.083 174.140 176.300 -0.129 0.000 1.051 216 R CA -0.921 55.249 56.100 0.118 0.000 0.943 216 R CB 2.303 32.780 30.300 0.294 0.000 1.228 216 R HN 0.588 nan 8.270 nan 0.000 0.467 217 F N 0.657 120.686 119.950 0.133 0.000 2.507 217 F HA 0.572 5.099 4.527 -0.001 0.000 0.327 217 F C 0.016 175.752 175.800 -0.107 0.000 1.068 217 F CA -0.714 57.261 58.000 -0.042 0.000 0.965 217 F CB 1.407 40.219 39.000 -0.313 0.000 1.192 217 F HN 0.109 nan 8.300 nan 0.000 0.476 218 I N 3.053 123.663 120.570 0.067 0.000 2.437 218 I HA 0.335 4.504 4.170 -0.001 0.000 0.279 218 I C -1.268 174.820 176.117 -0.049 0.000 1.028 218 I CA -0.570 60.743 61.300 0.022 0.000 1.142 218 I CB 1.310 39.331 38.000 0.036 0.000 1.266 218 I HN 0.161 nan 8.210 nan 0.000 0.461 219 V N 4.965 124.771 119.914 -0.179 0.000 2.313 219 V HA 0.269 4.389 4.120 -0.001 0.000 0.278 219 V C -0.052 175.971 176.094 -0.118 0.000 1.017 219 V CA -0.632 61.496 62.300 -0.288 0.000 0.823 219 V CB 0.882 32.416 31.823 -0.482 0.000 1.010 219 V HN 0.768 nan 8.190 nan 0.000 0.443 220 D N 4.369 124.729 120.400 -0.067 0.000 2.697 220 D HA -0.231 4.409 4.640 -0.001 0.000 0.238 220 D C 0.809 177.113 176.300 0.007 0.000 1.152 220 D CA 1.260 55.256 54.000 -0.007 0.000 0.666 220 D CB -0.877 39.920 40.800 -0.005 0.000 1.037 220 D HN 1.075 nan 8.370 nan 0.000 0.423 221 N N -1.284 117.426 118.700 0.017 0.000 2.828 221 N HA -0.250 4.490 4.740 -0.001 0.000 0.248 221 N C -0.490 175.018 175.510 -0.004 0.000 1.044 221 N CA 1.443 54.494 53.050 0.002 0.000 0.851 221 N CB -0.552 37.938 38.487 0.005 0.000 1.136 221 N HN 0.562 nan 8.380 nan 0.000 0.572 222 E N 0.348 120.544 120.200 -0.007 0.000 2.212 222 E HA 0.494 4.844 4.350 -0.001 0.000 0.268 222 E C -0.604 175.998 176.600 0.003 0.000 0.902 222 E CA -0.824 55.578 56.400 0.003 0.000 0.779 222 E CB 2.102 31.809 29.700 0.012 0.000 1.172 222 E HN 0.080 nan 8.360 nan 0.000 0.409 223 L N 3.337 124.577 121.223 0.029 0.000 2.319 223 L HA 0.352 4.692 4.340 -0.001 0.000 0.280 223 L C -0.039 176.886 176.870 0.091 0.000 1.099 223 L CA 0.072 54.947 54.840 0.058 0.000 0.828 223 L CB 0.212 42.310 42.059 0.065 0.000 1.150 223 L HN 0.385 nan 8.230 nan 0.000 0.442 224 R N 2.959 123.533 120.500 0.123 0.000 2.836 224 R HA 0.696 5.036 4.340 -0.001 0.000 0.269 224 R C -1.612 174.911 176.300 0.370 0.000 1.010 224 R CA -0.932 55.291 56.100 0.204 0.000 0.930 224 R CB 2.419 32.784 30.300 0.108 0.000 1.218 224 R HN 0.257 nan 8.270 nan 0.000 0.473 225 V N 0.892 121.058 119.914 0.420 0.000 2.487 225 V HA 0.221 4.341 4.120 -0.001 0.000 0.298 225 V C 0.153 176.503 176.094 0.427 0.000 1.028 225 V CA -0.691 61.849 62.300 0.400 0.000 0.860 225 V CB 1.781 33.695 31.823 0.153 0.000 0.991 225 V HN 0.806 nan 8.190 nan 0.000 0.427 226 S N 2.246 118.223 115.700 0.463 0.000 2.549 226 S HA 0.153 4.623 4.470 -0.001 0.000 0.279 226 S C 0.412 174.949 174.600 -0.105 0.000 1.321 226 S CA -0.298 57.931 58.200 0.047 0.000 1.054 226 S CB 0.449 63.695 63.200 0.077 0.000 0.899 226 S HN 0.804 nan 8.310 nan 0.000 0.497 227 D N 3.398 123.549 120.400 -0.415 0.000 2.358 227 D HA 0.215 4.855 4.640 -0.001 0.000 0.224 227 D C -0.348 175.545 176.300 -0.678 0.000 1.123 227 D CA 0.301 54.005 54.000 -0.493 0.000 0.833 227 D CB 0.025 40.467 40.800 -0.597 0.000 0.946 227 D HN 0.593 nan 8.370 nan 0.000 0.505 228 F N 0.338 120.231 119.950 -0.095 0.000 2.791 228 F HA 0.361 4.888 4.527 -0.001 0.000 0.316 228 F C 0.024 175.806 175.800 -0.030 0.000 1.134 228 F CA -0.373 57.578 58.000 -0.081 0.000 1.222 228 F CB 0.681 39.598 39.000 -0.138 0.000 1.034 228 F HN -0.194 nan 8.300 nan 0.000 0.516 229 L N -0.306 120.966 121.223 0.082 0.000 2.469 229 L HA 0.504 4.844 4.340 -0.001 0.000 0.256 229 L C -2.684 174.148 176.870 -0.062 0.000 1.006 229 L CA -2.299 52.577 54.840 0.060 0.000 0.832 229 L CB 2.372 44.542 42.059 0.185 0.000 1.421 229 L HN -0.273 nan 8.230 nan 0.000 0.410 230 P HA 0.082 nan 4.420 nan 0.000 0.264 230 P C -0.765 176.354 177.300 -0.303 0.000 1.193 230 P CA 0.060 62.955 63.100 -0.342 0.000 0.763 230 P CB 0.529 31.723 31.700 -0.844 0.000 0.810 231 T N 0.374 114.889 114.554 -0.066 0.000 2.950 231 T HA 0.906 5.255 4.350 -0.001 0.000 0.288 231 T C -0.486 174.334 174.700 0.199 0.000 1.035 231 T CA -0.752 61.302 62.100 -0.077 0.000 1.028 231 T CB 2.102 70.851 68.868 -0.197 0.000 1.109 231 T HN 0.477 nan 8.240 nan 0.000 0.514 232 A N 0.807 123.691 122.820 0.107 0.000 2.438 232 A HA 0.855 5.175 4.320 -0.001 0.000 0.301 232 A C -0.225 177.457 177.584 0.164 0.000 1.101 232 A CA -0.517 51.631 52.037 0.186 0.000 0.621 232 A CB 0.701 19.765 19.000 0.107 0.000 1.350 232 A HN 1.559 nan 8.150 nan 0.000 0.496 233 T N -1.377 113.258 114.554 0.135 0.000 2.926 233 T HA 0.743 5.093 4.350 -0.001 0.000 0.289 233 T C -0.890 173.836 174.700 0.044 0.000 1.054 233 T CA -0.655 61.515 62.100 0.118 0.000 1.015 233 T CB 1.535 70.477 68.868 0.122 0.000 1.167 233 T HN 0.493 nan 8.240 nan 0.000 0.526 234 D N 0.275 120.685 120.400 0.017 0.000 2.506 234 D HA 0.179 4.819 4.640 -0.001 0.000 0.272 234 D C 1.771 178.067 176.300 -0.007 0.000 1.214 234 D CA -0.576 53.418 54.000 -0.009 0.000 1.067 234 D CB 0.827 41.596 40.800 -0.052 0.000 1.117 234 D HN 0.791 nan 8.370 nan 0.000 0.578 235 Q N -0.106 119.686 119.800 -0.014 0.000 2.045 235 Q HA -0.232 4.107 4.340 -0.001 0.000 0.206 235 Q C 1.978 177.968 176.000 -0.017 0.000 0.991 235 Q CA 1.340 57.136 55.803 -0.011 0.000 0.851 235 Q CB -0.396 28.334 28.738 -0.013 0.000 0.911 235 Q HN 0.466 nan 8.270 nan 0.000 0.418 236 M N 0.500 120.080 119.600 -0.032 0.000 2.202 236 M HA -0.068 4.412 4.480 -0.001 0.000 0.262 236 M C 0.746 177.030 176.300 -0.027 0.000 1.063 236 M CA 2.297 57.574 55.300 -0.037 0.000 1.097 236 M CB 0.042 32.605 32.600 -0.062 0.000 1.382 236 M HN 0.571 nan 8.290 nan 0.000 0.413 237 G N 0.572 109.362 108.800 -0.018 0.000 2.151 237 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.140 237 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.140 237 G C -0.895 174.019 174.900 0.023 0.000 1.020 237 G CA -0.298 44.806 45.100 0.007 0.000 0.688 237 G HN 0.479 nan 8.290 nan 0.000 0.500 238 N N 0.423 119.118 118.700 -0.009 0.000 2.497 238 N HA 0.377 5.117 4.740 -0.001 0.000 0.271 238 N C -0.531 175.040 175.510 0.102 0.000 1.142 238 N CA -0.116 52.930 53.050 -0.007 0.000 0.965 238 N CB 0.984 39.382 38.487 -0.150 0.000 1.077 238 N HN 0.135 nan 8.380 nan 0.000 0.462 239 F N 3.482 123.419 119.950 -0.023 0.000 2.445 239 F HA 0.277 4.804 4.527 -0.001 0.000 0.359 239 F C 0.159 175.987 175.800 0.046 0.000 1.101 239 F CA -0.711 57.300 58.000 0.019 0.000 1.177 239 F CB 0.142 39.159 39.000 0.028 0.000 1.110 239 F HN 0.201 nan 8.300 nan 0.000 0.522 240 V N 2.729 122.440 119.914 -0.338 0.000 3.159 240 V HA 0.581 4.701 4.120 -0.001 0.000 0.308 240 V C -0.866 174.999 176.094 -0.381 0.000 1.190 240 V CA -1.327 60.814 62.300 -0.265 0.000 1.037 240 V CB 1.692 33.512 31.823 -0.004 0.000 1.060 240 V HN 0.704 nan 8.190 nan 0.000 0.437 241 N N 0.367 118.810 118.700 -0.428 0.000 2.476 241 N HA 0.803 5.542 4.740 -0.001 0.000 0.275 241 N C -1.403 173.683 175.510 -0.706 0.000 1.190 241 N CA -0.305 52.399 53.050 -0.576 0.000 0.977 241 N CB 1.337 39.426 38.487 -0.664 0.000 1.200 241 N HN 0.941 nan 8.380 nan 0.000 0.515 242 Y N -1.152 118.845 120.300 -0.504 0.000 2.624 242 Y HA 0.616 5.166 4.550 -0.001 0.000 0.334 242 Y C -1.733 174.260 175.900 0.154 0.000 1.155 242 Y CA -1.364 56.626 58.100 -0.184 0.000 1.046 242 Y CB 0.852 39.286 38.460 -0.042 0.000 1.316 242 Y HN 0.375 nan 8.280 nan 0.000 0.457 243 I N -0.301 120.570 120.570 0.501 0.000 2.769 243 I HA 0.640 4.810 4.170 -0.001 0.000 0.298 243 I C -1.303 175.096 176.117 0.470 0.000 1.128 243 I CA -0.995 60.541 61.300 0.394 0.000 1.031 243 I CB 2.536 40.780 38.000 0.407 0.000 1.235 243 I HN 0.859 nan 8.210 nan 0.000 0.423 244 E N 4.211 124.626 120.200 0.358 0.000 2.073 244 E HA 0.471 4.821 4.350 -0.001 0.000 0.269 244 E C -1.407 175.335 176.600 0.237 0.000 0.917 244 E CA -0.649 55.940 56.400 0.313 0.000 0.757 244 E CB 1.855 31.739 29.700 0.306 0.000 1.111 244 E HN 0.551 nan 8.360 nan 0.000 0.410 245 V N 5.847 125.915 119.914 0.256 0.000 2.432 245 V HA 0.273 4.392 4.120 -0.001 0.000 0.275 245 V C 0.995 177.176 176.094 0.145 0.000 1.043 245 V CA -0.239 62.174 62.300 0.189 0.000 0.925 245 V CB 1.218 33.174 31.823 0.221 0.000 0.985 245 V HN 0.736 nan 8.190 nan 0.000 0.466 246 R N 2.126 122.688 120.500 0.104 0.000 1.921 246 R HA 0.267 4.607 4.340 -0.001 0.000 0.190 246 R C 0.291 176.633 176.300 0.070 0.000 1.595 246 R CA -0.286 55.865 56.100 0.085 0.000 1.236 246 R CB 0.011 30.353 30.300 0.069 0.000 1.010 246 R HN 0.565 nan 8.270 nan 0.000 0.482 308 D N 2.185 122.597 120.400 0.021 0.000 2.461 308 D HA 0.368 5.008 4.640 -0.001 0.000 0.240 308 D C 0.165 176.487 176.300 0.036 0.000 1.094 308 D CA -0.417 53.598 54.000 0.024 0.000 0.868 308 D CB 1.591 42.402 40.800 0.018 0.000 1.062 308 D HN 0.375 nan 8.370 nan 0.000 0.530 309 I N 3.448 124.045 120.570 0.044 0.000 2.775 309 I HA -0.028 4.141 4.170 -0.001 0.000 0.290 309 I C -1.437 174.730 176.117 0.082 0.000 1.203 309 I CA -1.082 60.261 61.300 0.071 0.000 1.433 309 I CB 0.002 38.046 38.000 0.073 0.000 1.354 309 I HN 0.072 nan 8.210 nan 0.000 0.579 310 P HA 0.005 nan 4.420 nan 0.000 0.260 310 P C 0.438 177.746 177.300 0.014 0.000 1.207 310 P CA -0.099 63.051 63.100 0.083 0.000 0.780 310 P CB 0.998 32.802 31.700 0.175 0.000 0.789 311 A N 4.452 127.253 122.820 -0.032 0.000 2.042 311 A HA -0.195 4.124 4.320 -0.001 0.000 0.222 311 A C 2.128 179.634 177.584 -0.130 0.000 1.167 311 A CA 1.892 53.898 52.037 -0.052 0.000 0.649 311 A CB -1.295 17.675 19.000 -0.050 0.000 0.809 311 A HN 0.404 nan 8.150 nan 0.000 0.457 312 V N -1.465 118.279 119.914 -0.284 0.000 2.324 312 V HA -0.246 3.874 4.120 -0.001 0.000 0.250 312 V C 1.067 176.849 176.094 -0.520 0.000 1.060 312 V CA 1.536 63.527 62.300 -0.514 0.000 1.042 312 V CB -0.933 30.343 31.823 -0.912 0.000 0.650 312 V HN 0.575 nan 8.190 nan 0.000 0.450 313 F N 0.654 120.604 119.950 -0.000 0.000 2.425 313 F HA 0.560 5.086 4.527 -0.001 0.000 0.354 313 F C 0.339 176.139 175.800 -0.000 0.000 1.162 313 F CA -0.039 57.961 58.000 -0.000 0.000 1.250 313 F CB 0.088 39.087 39.000 -0.000 0.000 1.579 313 F HN -0.025 nan 8.300 nan 0.000 0.589 341 P HA 0.057 nan 4.420 nan 0.000 0.272 341 P C -0.261 177.050 177.300 0.018 0.000 1.243 341 P CA -0.071 63.042 63.100 0.021 0.000 0.803 341 P CB 0.785 32.498 31.700 0.022 0.000 0.974 342 Q N -0.075 119.735 119.800 0.017 0.000 2.337 342 Q HA 0.146 4.485 4.340 -0.001 0.000 0.270 342 Q C -0.220 175.790 176.000 0.017 0.000 1.002 342 Q CA -0.244 55.569 55.803 0.015 0.000 0.888 342 Q CB 0.550 29.296 28.738 0.014 0.000 1.222 342 Q HN 0.362 nan 8.270 nan 0.000 0.400 343 L N 5.646 126.878 121.223 0.015 0.000 2.270 343 L HA 0.365 4.705 4.340 -0.001 0.000 0.286 343 L C -2.290 174.589 176.870 0.016 0.000 1.059 343 L CA -1.522 53.328 54.840 0.018 0.000 0.839 343 L CB 0.606 42.673 42.059 0.015 0.000 1.221 343 L HN 0.330 nan 8.230 nan 0.000 0.431 344 P HA 0.262 nan 4.420 nan 0.000 0.267 344 P C -2.074 175.232 177.300 0.009 0.000 1.205 344 P CA -0.938 62.172 63.100 0.016 0.000 0.765 344 P CB 0.301 32.015 31.700 0.023 0.000 0.828 345 P HA -0.183 nan 4.420 nan 0.000 0.218 345 P C 0.752 178.037 177.300 -0.024 0.000 1.146 345 P CA 0.980 64.071 63.100 -0.014 0.000 0.813 345 P CB 0.062 31.749 31.700 -0.022 0.000 0.778 376 V N 1.837 120.826 119.914 -1.541 0.000 3.070 376 V HA 0.310 4.430 4.120 -0.001 0.000 0.345 376 V C 0.020 175.730 176.094 -0.639 0.000 1.403 376 V CA 0.774 62.556 62.300 -0.864 0.000 1.155 376 V CB 0.321 31.841 31.823 -0.506 0.000 1.140 376 V HN 0.686 nan 8.190 nan 0.000 0.505 377 V N -1.520 118.030 119.914 -0.607 0.000 2.841 377 V HA 0.637 4.756 4.120 -0.001 0.000 0.363 377 V C -0.825 175.162 176.094 -0.178 0.000 1.330 377 V CA -0.275 61.917 62.300 -0.179 0.000 1.207 377 V CB 0.579 32.426 31.823 0.040 0.000 1.318 377 V HN 0.145 nan 8.190 nan 0.000 0.603 378 L N 0.476 121.576 121.223 -0.204 0.000 2.415 378 L HA 0.640 4.980 4.340 -0.001 0.000 0.256 378 L C 0.116 176.925 176.870 -0.103 0.000 1.010 378 L CA -0.113 54.542 54.840 -0.308 0.000 0.826 378 L CB 2.101 44.033 42.059 -0.211 0.000 1.405 378 L HN 0.255 nan 8.230 nan 0.000 0.410 379 N N -1.122 117.573 118.700 -0.009 0.000 3.129 379 N HA 0.072 4.812 4.740 -0.001 0.000 0.176 379 N C -1.046 174.654 175.510 0.317 0.000 1.187 379 N CA -0.202 52.936 53.050 0.147 0.000 2.362 379 N CB 0.054 38.627 38.487 0.143 0.000 1.270 379 N HN 0.687 nan 8.380 nan 0.000 0.730 380 H N 0.271 119.356 119.070 0.024 0.000 2.570 380 H HA 0.431 4.987 4.556 -0.001 0.000 0.342 380 H C -0.407 174.926 175.328 0.009 0.000 1.245 380 H CA -0.307 55.751 56.048 0.015 0.000 1.318 380 H CB 0.851 30.623 29.762 0.016 0.000 1.694 380 H HN 0.093 nan 8.280 nan 0.000 0.592 381 L N 0.902 122.206 121.223 0.135 0.000 2.305 381 L HA 0.343 4.683 4.340 -0.001 0.000 0.281 381 L C -0.919 175.982 176.870 0.052 0.000 1.085 381 L CA -0.263 54.614 54.840 0.061 0.000 0.813 381 L CB 0.590 42.662 42.059 0.022 0.000 1.157 381 L HN 0.308 nan 8.230 nan 0.000 0.436 382 V N 4.181 124.109 119.914 0.023 0.000 2.349 382 V HA 0.429 4.548 4.120 -0.001 0.000 0.284 382 V C 0.261 176.345 176.094 -0.017 0.000 1.014 382 V CA -0.386 61.919 62.300 0.008 0.000 0.826 382 V CB 1.208 33.033 31.823 0.004 0.000 1.009 382 V HN 0.917 nan 8.190 nan 0.000 0.431 383 T N 1.469 116.012 114.554 -0.017 0.000 2.902 383 T HA 0.714 5.064 4.350 -0.001 0.000 0.280 383 T C -0.011 174.669 174.700 -0.033 0.000 0.992 383 T CA -0.598 61.483 62.100 -0.032 0.000 1.015 383 T CB 1.907 70.762 68.868 -0.023 0.000 1.044 383 T HN 0.631 nan 8.240 nan 0.000 0.520 384 S N 0.360 116.035 115.700 -0.042 0.000 2.548 384 S HA 0.544 5.014 4.470 -0.001 0.000 0.286 384 S C -0.205 174.387 174.600 -0.013 0.000 1.098 384 S CA -0.666 57.516 58.200 -0.030 0.000 0.930 384 S CB 1.118 64.289 63.200 -0.049 0.000 1.070 384 S HN 1.269 nan 8.310 nan 0.000 0.480 385 S N 3.546 119.248 115.700 0.003 0.000 2.673 385 S HA 0.094 4.564 4.470 -0.001 0.000 0.308 385 S C 0.178 174.794 174.600 0.027 0.000 1.246 385 S CA -0.323 57.886 58.200 0.014 0.000 1.077 385 S CB -0.879 62.333 63.200 0.020 0.000 0.814 385 S HN 0.575 nan 8.310 nan 0.000 0.503 386 I N 3.964 124.549 120.570 0.025 0.000 2.996 386 I HA -0.021 4.149 4.170 -0.001 0.000 0.285 386 I C 1.395 177.554 176.117 0.071 0.000 1.173 386 I CA 0.472 61.797 61.300 0.041 0.000 1.396 386 I CB -0.773 37.246 38.000 0.032 0.000 1.470 386 I HN 0.576 nan 8.210 nan 0.000 0.586 387 K N 4.622 125.088 120.400 0.110 0.000 2.353 387 K HA -0.034 4.286 4.320 -0.001 0.000 0.191 387 K C 1.510 178.239 176.600 0.215 0.000 1.102 387 K CA 0.754 57.149 56.287 0.180 0.000 1.131 387 K CB -0.420 32.228 32.500 0.245 0.000 1.566 387 K HN 0.462 nan 8.250 nan 0.000 0.490 388 H N 0.461 119.556 119.070 0.041 0.000 3.199 388 H HA -0.092 4.464 4.556 -0.001 0.000 0.301 388 H C 1.423 176.767 175.328 0.027 0.000 1.003 388 H CA 2.120 58.185 56.048 0.029 0.000 1.011 388 H CB -0.413 29.364 29.762 0.025 0.000 1.610 388 H HN 0.516 nan 8.280 nan 0.000 0.910 389 N N -1.028 117.789 118.700 0.194 0.000 2.118 389 N HA 0.048 4.788 4.740 -0.001 0.000 0.226 389 N C -0.915 174.649 175.510 0.089 0.000 1.305 389 N CA 0.286 53.398 53.050 0.103 0.000 0.890 389 N CB 0.898 39.434 38.487 0.081 0.000 1.118 389 N HN 0.406 nan 8.380 nan 0.000 0.511 390 T N -0.776 113.844 114.554 0.111 0.000 2.859 390 T HA 0.402 4.751 4.350 -0.001 0.000 0.281 390 T C -0.220 174.540 174.700 0.099 0.000 1.005 390 T CA -0.738 61.424 62.100 0.103 0.000 1.025 390 T CB 2.008 70.949 68.868 0.122 0.000 0.977 390 T HN -0.191 nan 8.240 nan 0.000 0.458 391 L N 1.760 123.021 121.223 0.063 0.000 2.371 391 L HA 0.421 4.761 4.340 -0.001 0.000 0.272 391 L C 0.187 177.014 176.870 -0.071 0.000 1.124 391 L CA -0.415 54.429 54.840 0.006 0.000 0.816 391 L CB 1.252 43.306 42.059 -0.008 0.000 1.129 391 L HN 1.072 nan 8.230 nan 0.000 0.448 392 C N 5.184 124.381 119.300 -0.173 0.000 2.653 392 C HA 0.602 5.061 4.460 -0.001 0.000 0.291 392 C C -0.277 174.526 174.990 -0.312 0.000 1.064 392 C CA -0.501 58.235 59.018 -0.470 0.000 1.469 392 C CB 0.266 27.674 27.740 -0.553 0.000 1.861 392 C HN 0.601 nan 8.230 nan 0.000 0.434 393 V N 5.281 125.043 119.914 -0.253 0.000 2.769 393 V HA 0.965 5.085 4.120 -0.001 0.000 0.312 393 V C 0.417 176.433 176.094 -0.130 0.000 1.058 393 V CA 0.382 62.594 62.300 -0.147 0.000 0.952 393 V CB 2.039 33.811 31.823 -0.085 0.000 1.019 393 V HN 1.073 nan 8.190 nan 0.000 0.445 394 A N 3.351 126.125 122.820 -0.078 0.000 2.483 394 A HA 0.965 5.285 4.320 -0.001 0.000 0.286 394 A C -0.595 176.983 177.584 -0.010 0.000 1.207 394 A CA -0.396 51.613 52.037 -0.047 0.000 0.764 394 A CB 2.110 21.085 19.000 -0.043 0.000 1.341 394 A HN 1.151 nan 8.150 nan 0.000 0.428 395 S N -0.409 115.296 115.700 0.008 0.000 2.590 395 S HA 0.411 4.880 4.470 -0.001 0.000 0.286 395 S C -1.406 173.220 174.600 0.043 0.000 1.147 395 S CA -0.531 57.689 58.200 0.033 0.000 0.963 395 S CB 0.245 63.468 63.200 0.039 0.000 1.124 395 S HN 0.610 nan 8.310 nan 0.000 0.458 396 I N 4.589 125.188 120.570 0.048 0.000 2.436 396 I HA 0.334 4.504 4.170 -0.001 0.000 0.289 396 I C -0.224 175.953 176.117 0.100 0.000 1.083 396 I CA -0.229 61.112 61.300 0.068 0.000 1.372 396 I CB 0.993 39.019 38.000 0.044 0.000 1.408 396 I HN 0.301 nan 8.210 nan 0.000 0.516 397 V N 7.245 127.234 119.914 0.124 0.000 2.769 397 V HA 0.449 4.569 4.120 -0.001 0.000 0.312 397 V C 0.031 176.213 176.094 0.145 0.000 1.061 397 V CA -0.841 61.533 62.300 0.124 0.000 0.931 397 V CB 2.437 34.311 31.823 0.085 0.000 1.010 397 V HN 0.674 nan 8.190 nan 0.000 0.433 398 R N 2.328 122.876 120.500 0.079 0.000 2.346 398 R HA 0.420 4.760 4.340 -0.001 0.000 0.311 398 R C -1.903 174.380 176.300 -0.027 0.000 0.983 398 R CA -0.463 55.570 56.100 -0.113 0.000 0.880 398 R CB 0.983 31.143 30.300 -0.233 0.000 1.100 398 R HN 0.703 nan 8.270 nan 0.000 0.453 399 Y N 6.377 126.567 120.300 -0.184 0.000 2.376 399 Y HA 0.243 4.792 4.550 -0.001 0.000 0.326 399 Y C -0.105 175.725 175.900 -0.117 0.000 0.970 399 Y CA -0.384 57.653 58.100 -0.104 0.000 1.248 399 Y CB 0.473 38.898 38.460 -0.058 0.000 1.117 399 Y HN 0.887 nan 8.280 nan 0.000 0.476 400 K N 2.383 122.431 120.400 -0.585 0.000 1.795 400 K HA -0.363 3.956 4.320 -0.001 0.000 0.138 400 K C 0.090 176.529 176.600 -0.269 0.000 1.027 400 K CA 1.985 58.005 56.287 -0.444 0.000 0.303 400 K CB -0.748 31.436 32.500 -0.528 0.000 0.699 400 K HN 0.657 nan 8.250 nan 0.000 0.789 401 Q N 1.790 121.485 119.800 -0.174 0.000 2.189 401 Q HA 0.254 4.593 4.340 -0.001 0.000 0.221 401 Q C -0.677 175.256 176.000 -0.112 0.000 0.848 401 Q CA 0.224 55.969 55.803 -0.096 0.000 1.007 401 Q CB 0.734 29.510 28.738 0.063 0.000 1.116 401 Q HN 0.150 nan 8.270 nan 0.000 0.481 402 K N -0.585 119.678 120.400 -0.229 0.000 2.350 402 K HA 0.513 4.833 4.320 -0.001 0.000 0.241 402 K C -1.245 175.123 176.600 -0.386 0.000 0.994 402 K CA -0.940 55.238 56.287 -0.182 0.000 0.839 402 K CB 1.623 34.131 32.500 0.012 0.000 1.244 402 K HN -0.107 nan 8.250 nan 0.000 0.443 403 Y N -0.280 120.036 120.300 0.028 0.000 2.409 403 Y HA 0.443 4.992 4.550 -0.001 0.000 0.343 403 Y C -0.344 175.576 175.900 0.034 0.000 0.973 403 Y CA -1.045 57.075 58.100 0.033 0.000 1.064 403 Y CB 1.800 40.262 38.460 0.004 0.000 1.207 403 Y HN 0.079 nan 8.280 nan 0.000 0.452 404 V N 1.875 121.892 119.914 0.172 0.000 2.604 404 V HA 0.415 4.534 4.120 -0.001 0.000 0.305 404 V C -0.370 175.778 176.094 0.090 0.000 1.043 404 V CA -0.909 61.451 62.300 0.100 0.000 0.888 404 V CB 2.079 33.934 31.823 0.053 0.000 0.995 404 V HN 0.820 nan 8.190 nan 0.000 0.429 405 T N 4.853 119.443 114.554 0.061 0.000 2.811 405 T HA 0.256 4.606 4.350 -0.001 0.000 0.309 405 T C -0.095 174.622 174.700 0.028 0.000 1.005 405 T CA -0.313 61.813 62.100 0.043 0.000 0.955 405 T CB 0.135 69.022 68.868 0.031 0.000 0.970 405 T HN 0.590 nan 8.240 nan 0.000 0.496 406 Q N 3.732 123.548 119.800 0.025 0.000 2.307 406 Q HA 0.361 4.701 4.340 -0.001 0.000 0.259 406 Q C -0.232 175.767 176.000 -0.002 0.000 0.998 406 Q CA 0.125 55.936 55.803 0.014 0.000 0.923 406 Q CB 1.186 29.933 28.738 0.015 0.000 1.196 406 Q HN 0.645 nan 8.270 nan 0.000 0.416 407 I N 3.219 123.788 120.570 -0.002 0.000 2.493 407 I HA 0.407 4.577 4.170 -0.001 0.000 0.298 407 I C -0.624 175.477 176.117 -0.026 0.000 0.998 407 I CA -1.021 60.255 61.300 -0.039 0.000 1.137 407 I CB 1.560 39.548 38.000 -0.021 0.000 1.310 407 I HN 0.355 nan 8.210 nan 0.000 0.445 408 L N 6.556 127.715 121.223 -0.107 0.000 2.388 408 L HA 0.556 4.896 4.340 -0.001 0.000 0.264 408 L C -1.859 174.918 176.870 -0.155 0.000 0.998 408 L CA -0.409 54.404 54.840 -0.045 0.000 0.817 408 L CB 1.840 43.881 42.059 -0.030 0.000 1.338 408 L HN 0.330 nan 8.230 nan 0.000 0.414 409 Y N 2.135 122.428 120.300 -0.011 0.000 2.326 409 Y HA 0.676 5.226 4.550 -0.000 0.000 0.329 409 Y C -0.011 175.882 175.900 -0.011 0.000 0.973 409 Y CA -0.436 57.655 58.100 -0.014 0.000 1.162 409 Y CB 2.204 40.650 38.460 -0.024 0.000 1.147 409 Y HN 0.682 nan 8.280 nan 0.000 0.456 410 T N 1.943 116.562 114.554 0.108 0.000 2.916 410 T HA 0.663 5.013 4.350 -0.001 0.000 0.292 410 T C -3.114 171.624 174.700 0.063 0.000 1.055 410 T CA -2.536 59.605 62.100 0.069 0.000 1.009 410 T CB 2.572 71.460 68.868 0.033 0.000 1.118 410 T HN 0.204 nan 8.240 nan 0.000 0.497 411 P HA 0.572 nan 4.420 nan 0.000 0.283 411 P C -0.539 176.780 177.300 0.031 0.000 1.271 411 P CA -0.792 62.332 63.100 0.041 0.000 0.841 411 P CB 1.268 32.988 31.700 0.033 0.000 1.122 412 I N 0.000 120.588 120.570 0.029 0.000 2.984 412 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 412 I CA 0.000 61.313 61.300 0.021 0.000 1.566 412 I CB 0.000 38.013 38.000 0.022 0.000 1.214 412 I HN 0.000 nan 8.210 nan 0.000 0.494