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 1dmy_1_B DATA FIRST_RESID 25 DATA SEQUENCE GTRQSPINIQ WKDSVYDPQL APLRVSYDAA SCRYLWNTGY FFQVEFDDSC DATA SEQUENCE EDSGISGGPL GNHYRLKQFH FHWGATDEWG SEHAVDGHTY PAELHLVHWN DATA SEQUENCE STKYENYKKA SVGENGLAVI GVFLKLGAHH QALQKLVDVL PEVRHKDTQV DATA SEQUENCE AMGPFDPSCL MPACRDYWTY PGSLTTPPLA ESVTWIVQKT PVEVSPSQLS DATA SEQUENCE MFRTLLFSGR GEEEDVMVNN YRPLQPLRDR KLRSSFR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 25 G C 0.000 174.916 174.900 0.027 0.000 0.946 25 G CA 0.000 45.115 45.100 0.026 0.000 0.502 26 T N -1.078 113.497 114.554 0.035 0.000 3.001 26 T HA 0.250 4.601 4.350 0.000 0.000 0.251 26 T C 0.860 175.590 174.700 0.051 0.000 1.040 26 T CA 0.416 62.536 62.100 0.034 0.000 0.985 26 T CB -0.142 68.745 68.868 0.031 0.000 1.011 26 T HN 0.306 nan 8.240 nan 0.000 0.509 27 R N 2.075 122.619 120.500 0.074 0.000 2.983 27 R HA 0.343 4.683 4.340 0.000 0.000 0.300 27 R C -0.659 175.723 176.300 0.137 0.000 1.367 27 R CA -0.381 55.790 56.100 0.117 0.000 1.564 27 R CB 0.715 31.095 30.300 0.134 0.000 1.314 27 R HN 0.298 nan 8.270 nan 0.000 0.622 28 Q N 0.418 120.277 119.800 0.099 0.000 2.226 28 Q HA 0.468 4.808 4.340 0.000 0.000 0.256 28 Q C -0.271 175.776 176.000 0.079 0.000 0.962 28 Q CA -0.329 55.529 55.803 0.091 0.000 0.887 28 Q CB 2.524 31.288 28.738 0.043 0.000 1.282 28 Q HN 0.158 nan 8.270 nan 0.000 0.449 29 S N 1.846 117.586 115.700 0.066 0.000 2.638 29 S HA 0.683 5.153 4.470 0.000 0.000 0.302 29 S C -2.370 172.152 174.600 -0.129 0.000 1.096 29 S CA -1.151 57.008 58.200 -0.070 0.000 0.953 29 S CB 1.970 65.077 63.200 -0.154 0.000 1.107 29 S HN 0.446 nan 8.310 nan 0.000 0.503 30 P HA 0.508 nan 4.420 nan 0.000 0.279 30 P C -0.831 176.221 177.300 -0.414 0.000 1.282 30 P CA -0.509 62.202 63.100 -0.648 0.000 0.788 30 P CB 0.454 31.701 31.700 -0.754 0.000 1.139 31 I N -3.812 116.492 120.570 -0.444 0.000 3.264 31 I HA 0.590 4.760 4.170 0.000 0.000 0.315 31 I C -0.924 175.090 176.117 -0.170 0.000 1.154 31 I CA -1.283 59.853 61.300 -0.273 0.000 0.962 31 I CB 2.127 39.894 38.000 -0.389 0.000 1.265 31 I HN 0.038 nan 8.210 nan 0.000 0.463 32 N N 2.582 121.191 118.700 -0.151 0.000 2.422 32 N HA 0.446 5.187 4.740 0.000 0.000 0.266 32 N C -1.105 174.312 175.510 -0.156 0.000 1.007 32 N CA -0.445 52.540 53.050 -0.108 0.000 0.941 32 N CB 0.796 39.229 38.487 -0.090 0.000 1.115 32 N HN 0.638 nan 8.380 nan 0.000 0.492 33 I N 3.374 123.834 120.570 -0.183 0.000 2.294 33 I HA 0.096 4.266 4.170 0.000 0.000 0.295 33 I C 0.364 176.303 176.117 -0.297 0.000 1.098 33 I CA -0.205 60.866 61.300 -0.382 0.000 1.277 33 I CB 0.308 37.891 38.000 -0.696 0.000 1.434 33 I HN 0.295 nan 8.210 nan 0.000 0.498 34 Q N 4.379 124.066 119.800 -0.188 0.000 2.282 34 Q HA 0.154 4.495 4.340 0.000 0.000 0.260 34 Q C -0.147 175.887 176.000 0.057 0.000 0.964 34 Q CA -0.681 55.130 55.803 0.015 0.000 0.880 34 Q CB 1.839 30.592 28.738 0.025 0.000 1.286 34 Q HN 0.563 nan 8.270 nan 0.000 0.445 35 W N 2.363 123.674 121.300 0.019 0.000 2.342 35 W HA -0.187 4.474 4.660 0.000 0.000 0.297 35 W C 2.041 178.599 176.519 0.064 0.000 1.213 35 W CA 1.241 58.649 57.345 0.105 0.000 1.251 35 W CB -0.115 29.431 29.460 0.143 0.000 1.136 35 W HN 0.668 nan 8.180 nan 0.000 0.526 36 K N -0.181 120.361 120.400 0.236 0.000 2.280 36 K HA -0.152 4.168 4.320 0.000 0.000 0.202 36 K C 0.765 177.410 176.600 0.075 0.000 1.047 36 K CA 1.923 58.290 56.287 0.133 0.000 0.942 36 K CB -0.445 32.110 32.500 0.091 0.000 0.739 36 K HN 0.089 nan 8.250 nan 0.000 0.457 37 D N 0.773 121.200 120.400 0.045 0.000 2.360 37 D HA 0.044 4.684 4.640 0.000 0.000 0.210 37 D C -0.170 176.133 176.300 0.004 0.000 1.047 37 D CA 0.164 54.167 54.000 0.005 0.000 0.854 37 D CB 0.511 41.288 40.800 -0.039 0.000 0.936 37 D HN 0.101 nan 8.370 nan 0.000 0.514 38 S N 0.687 116.399 115.700 0.020 0.000 2.545 38 S HA 0.366 4.836 4.470 0.000 0.000 0.275 38 S C 0.277 174.893 174.600 0.027 0.000 1.299 38 S CA -0.749 57.469 58.200 0.031 0.000 1.048 38 S CB 2.087 65.314 63.200 0.046 0.000 0.938 38 S HN 0.122 nan 8.310 nan 0.000 0.496 39 V N 1.812 121.738 119.914 0.020 0.000 2.409 39 V HA 0.497 4.617 4.120 0.000 0.000 0.290 39 V C -0.768 175.329 176.094 0.005 0.000 1.017 39 V CA -1.112 61.197 62.300 0.015 0.000 0.841 39 V CB 0.602 32.430 31.823 0.008 0.000 1.003 39 V HN 0.786 nan 8.190 nan 0.000 0.426 40 Y N 3.877 124.085 120.300 -0.152 0.000 2.721 40 Y HA 0.384 4.934 4.550 0.000 0.000 0.329 40 Y C 0.059 175.881 175.900 -0.130 0.000 1.211 40 Y CA 0.146 58.122 58.100 -0.207 0.000 1.512 40 Y CB 0.688 39.023 38.460 -0.207 0.000 1.249 40 Y HN 0.969 nan 8.280 nan 0.000 0.549 41 D N 9.081 129.235 120.400 -0.411 0.000 2.460 41 D HA 0.277 4.917 4.640 0.000 0.000 0.232 41 D C -2.140 173.739 176.300 -0.701 0.000 1.079 41 D CA -2.496 51.221 54.000 -0.472 0.000 0.864 41 D CB 1.473 42.154 40.800 -0.197 0.000 1.048 41 D HN 0.407 nan 8.370 nan 0.000 0.523 42 P HA -0.072 nan 4.420 nan 0.000 0.242 42 P C 0.858 178.016 177.300 -0.236 0.000 1.197 42 P CA 0.389 63.113 63.100 -0.627 0.000 0.765 42 P CB 0.685 32.075 31.700 -0.516 0.000 0.936 43 Q N -0.321 119.355 119.800 -0.207 0.000 2.398 43 Q HA 0.161 4.501 4.340 0.000 0.000 0.204 43 Q C 0.869 176.834 176.000 -0.058 0.000 0.932 43 Q CA 0.142 55.883 55.803 -0.104 0.000 0.916 43 Q CB -0.644 28.040 28.738 -0.091 0.000 1.024 43 Q HN 0.269 nan 8.270 nan 0.000 0.504 44 L N 1.444 122.633 121.223 -0.058 0.000 2.562 44 L HA 0.078 4.418 4.340 0.000 0.000 0.271 44 L C 0.326 177.213 176.870 0.030 0.000 1.167 44 L CA -0.521 54.323 54.840 0.006 0.000 0.917 44 L CB 0.157 42.232 42.059 0.028 0.000 1.187 44 L HN 0.124 nan 8.230 nan 0.000 0.482 45 A N 6.782 129.621 122.820 0.031 0.000 2.386 45 A HA 0.419 4.740 4.320 0.000 0.000 0.246 45 A C -2.158 175.455 177.584 0.049 0.000 1.089 45 A CA -1.033 51.020 52.037 0.026 0.000 0.790 45 A CB -0.353 18.653 19.000 0.010 0.000 1.042 45 A HN 0.499 nan 8.150 nan 0.000 0.497 46 P HA 0.207 nan 4.420 nan 0.000 0.269 46 P C -0.745 176.563 177.300 0.014 0.000 1.215 46 P CA -0.168 62.955 63.100 0.038 0.000 0.780 46 P CB 0.333 32.041 31.700 0.013 0.000 0.898 47 L N 3.275 124.503 121.223 0.009 0.000 2.268 47 L HA 0.351 4.691 4.340 0.000 0.000 0.289 47 L C 0.275 177.075 176.870 -0.116 0.000 1.064 47 L CA -0.497 54.291 54.840 -0.087 0.000 0.824 47 L CB 0.064 42.026 42.059 -0.161 0.000 1.202 47 L HN 0.155 nan 8.230 nan 0.000 0.433 48 R N 3.930 124.356 120.500 -0.124 0.000 2.216 48 R HA 0.545 4.885 4.340 0.000 0.000 0.332 48 R C -1.566 174.612 176.300 -0.202 0.000 1.056 48 R CA -0.204 55.819 56.100 -0.128 0.000 0.901 48 R CB 0.614 30.864 30.300 -0.083 0.000 1.039 48 R HN 0.470 nan 8.270 nan 0.000 0.456 49 V N 4.689 124.456 119.914 -0.246 0.000 2.407 49 V HA 0.474 4.594 4.120 0.000 0.000 0.291 49 V C -0.947 174.887 176.094 -0.434 0.000 1.018 49 V CA -0.569 61.480 62.300 -0.418 0.000 0.842 49 V CB 1.637 33.206 31.823 -0.424 0.000 0.996 49 V HN 0.956 nan 8.190 nan 0.000 0.426 50 S N 4.462 119.861 115.700 -0.501 0.000 2.737 50 S HA 0.703 5.174 4.470 0.000 0.000 0.269 50 S C -1.329 173.126 174.600 -0.241 0.000 1.150 50 S CA -0.769 57.247 58.200 -0.307 0.000 1.077 50 S CB 0.614 63.736 63.200 -0.130 0.000 1.075 50 S HN 0.395 nan 8.310 nan 0.000 0.476 51 Y N 0.964 121.266 120.300 0.003 0.000 2.387 51 Y HA 0.585 5.136 4.550 0.000 0.000 0.330 51 Y C 0.275 176.208 175.900 0.054 0.000 1.133 51 Y CA -1.212 56.896 58.100 0.013 0.000 1.152 51 Y CB 0.902 39.342 38.460 -0.033 0.000 1.215 51 Y HN 0.653 nan 8.280 nan 0.000 0.466 52 D N 1.405 121.969 120.400 0.273 0.000 2.411 52 D HA 0.372 5.012 4.640 0.000 0.000 0.225 52 D C 0.741 177.208 176.300 0.278 0.000 1.156 52 D CA -0.016 54.113 54.000 0.215 0.000 0.874 52 D CB 1.215 42.127 40.800 0.187 0.000 1.034 52 D HN 0.671 nan 8.370 nan 0.000 0.502 53 A N 3.927 126.887 122.820 0.234 0.000 1.978 53 A HA -0.086 4.234 4.320 0.000 0.000 0.220 53 A C 2.081 179.792 177.584 0.212 0.000 1.170 53 A CA 1.684 53.873 52.037 0.253 0.000 0.636 53 A CB -0.539 18.553 19.000 0.154 0.000 0.810 53 A HN 0.633 nan 8.150 nan 0.000 0.448 54 A N 0.287 123.200 122.820 0.156 0.000 2.125 54 A HA -0.010 4.310 4.320 0.000 0.000 0.219 54 A C 2.195 179.840 177.584 0.102 0.000 1.156 54 A CA 1.788 53.891 52.037 0.109 0.000 0.671 54 A CB -0.783 18.270 19.000 0.089 0.000 0.794 54 A HN 1.023 nan 8.150 nan 0.000 0.459 55 S N -1.856 113.946 115.700 0.170 0.000 2.603 55 S HA 0.059 4.529 4.470 0.000 0.000 0.220 55 S C 0.647 175.244 174.600 -0.006 0.000 0.967 55 S CA 0.088 58.391 58.200 0.171 0.000 0.920 55 S CB -1.426 61.958 63.200 0.307 0.000 0.773 55 S HN 0.482 nan 8.310 nan 0.000 0.529 56 C N 2.066 121.237 119.300 -0.216 0.000 2.652 56 C HA 0.512 4.972 4.460 0.000 0.000 0.412 56 C C 1.556 176.336 174.990 -0.351 0.000 1.294 56 C CA -0.401 58.196 59.018 -0.703 0.000 2.127 56 C CB 0.297 27.746 27.740 -0.484 0.000 2.691 56 C HN 0.588 nan 8.230 nan 0.000 0.615 57 R N 1.777 122.039 120.500 -0.396 0.000 3.007 57 R HA 0.283 4.623 4.340 0.000 0.000 0.162 57 R C -0.802 175.486 176.300 -0.021 0.000 1.083 57 R CA 0.673 56.692 56.100 -0.136 0.000 1.093 57 R CB -0.348 29.925 30.300 -0.044 0.000 1.305 57 R HN 0.852 nan 8.270 nan 0.000 0.511 58 Y N -0.823 119.383 120.300 -0.158 0.000 2.638 58 Y HA 0.684 5.235 4.550 0.000 0.000 0.335 58 Y C -1.084 174.801 175.900 -0.025 0.000 1.155 58 Y CA -1.747 56.297 58.100 -0.093 0.000 1.046 58 Y CB 0.899 39.309 38.460 -0.083 0.000 1.303 58 Y HN -0.115 nan 8.280 nan 0.000 0.460 59 L N 4.083 125.405 121.223 0.166 0.000 2.346 59 L HA 0.704 5.044 4.340 0.000 0.000 0.276 59 L C -1.405 175.732 176.870 0.445 0.000 1.006 59 L CA -1.297 53.646 54.840 0.172 0.000 0.817 59 L CB 1.275 43.339 42.059 0.008 0.000 1.272 59 L HN 0.999 nan 8.230 nan 0.000 0.421 60 W N 3.316 124.705 121.300 0.148 0.000 3.075 60 W HA 0.412 5.072 4.660 0.000 0.000 0.334 60 W C -1.349 175.286 176.519 0.193 0.000 1.243 60 W CA -1.055 56.399 57.345 0.182 0.000 1.170 60 W CB 0.932 30.553 29.460 0.268 0.000 1.452 60 W HN 0.664 nan 8.180 nan 0.000 0.572 61 N N 1.470 120.309 118.700 0.231 0.000 2.426 61 N HA 0.144 4.884 4.740 0.000 0.000 0.257 61 N C 0.937 176.428 175.510 -0.031 0.000 1.002 61 N CA 0.270 53.358 53.050 0.064 0.000 0.942 61 N CB 1.587 40.134 38.487 0.100 0.000 1.112 61 N HN 0.503 nan 8.380 nan 0.000 0.499 62 T N 0.468 114.816 114.554 -0.343 0.000 3.067 62 T HA 0.193 4.543 4.350 0.000 0.000 0.261 62 T C 1.241 175.884 174.700 -0.094 0.000 1.110 62 T CA 0.846 62.676 62.100 -0.451 0.000 1.113 62 T CB -0.004 68.444 68.868 -0.699 0.000 0.917 62 T HN 0.636 nan 8.240 nan 0.000 0.499 63 G N -0.245 108.547 108.800 -0.013 0.000 2.253 63 G HA2 -0.263 3.697 3.960 0.000 0.000 0.209 63 G HA3 -0.263 3.697 3.960 0.000 0.000 0.209 63 G C 0.442 175.479 174.900 0.228 0.000 0.997 63 G CA 0.342 45.511 45.100 0.114 0.000 0.640 63 G HN 0.477 nan 8.290 nan 0.000 0.496 64 Y N 0.647 120.836 120.300 -0.184 0.000 2.664 64 Y HA 0.576 5.127 4.550 0.000 0.000 0.278 64 Y C 0.690 176.387 175.900 -0.338 0.000 1.130 64 Y CA 0.593 58.533 58.100 -0.268 0.000 1.260 64 Y CB 0.562 38.608 38.460 -0.689 0.000 1.369 64 Y HN 0.551 nan 8.280 nan 0.000 0.499 65 F N -1.328 118.502 119.950 -0.200 0.000 2.985 65 F HA 0.499 5.026 4.527 0.000 0.000 0.322 65 F C -1.354 174.398 175.800 -0.081 0.000 1.187 65 F CA -2.854 54.994 58.000 -0.253 0.000 0.910 65 F CB -0.069 38.628 39.000 -0.505 0.000 1.411 65 F HN -0.170 nan 8.300 nan 0.000 0.492 66 F N 0.610 120.718 119.950 0.265 0.000 2.425 66 F HA 0.821 5.348 4.527 0.000 0.000 0.331 66 F C -0.624 175.147 175.800 -0.049 0.000 1.085 66 F CA -0.792 57.198 58.000 -0.017 0.000 1.028 66 F CB 1.669 40.590 39.000 -0.132 0.000 1.177 66 F HN 0.785 nan 8.300 nan 0.000 0.487 67 Q N 2.398 122.156 119.800 -0.069 0.000 2.359 67 Q HA 0.647 4.988 4.340 0.000 0.000 0.274 67 Q C -2.221 173.733 176.000 -0.077 0.000 1.074 67 Q CA -1.003 54.708 55.803 -0.153 0.000 0.810 67 Q CB 2.790 31.406 28.738 -0.204 0.000 1.342 67 Q HN 0.798 nan 8.270 nan 0.000 0.427 68 V N 2.872 122.595 119.914 -0.317 0.000 2.370 68 V HA 0.345 4.466 4.120 0.000 0.000 0.279 68 V C -0.407 175.522 176.094 -0.274 0.000 1.029 68 V CA -0.581 61.460 62.300 -0.433 0.000 0.870 68 V CB 1.366 32.600 31.823 -0.982 0.000 0.984 68 V HN 0.783 nan 8.190 nan 0.000 0.451 69 E N 3.107 123.091 120.200 -0.359 0.000 2.231 69 E HA 0.659 5.009 4.350 0.000 0.000 0.277 69 E C -1.347 175.051 176.600 -0.336 0.000 0.999 69 E CA -0.168 56.025 56.400 -0.345 0.000 0.827 69 E CB 1.124 30.293 29.700 -0.885 0.000 1.101 69 E HN 0.401 nan 8.360 nan 0.000 0.393 70 F N 0.863 120.688 119.950 -0.209 0.000 2.598 70 F HA 0.288 4.815 4.527 0.000 0.000 0.327 70 F C -0.170 175.599 175.800 -0.051 0.000 1.057 70 F CA -1.014 56.927 58.000 -0.098 0.000 0.957 70 F CB 1.463 40.434 39.000 -0.048 0.000 1.278 70 F HN 0.282 nan 8.300 nan 0.000 0.484 71 D N 1.039 121.549 120.400 0.184 0.000 2.380 71 D HA 0.130 4.771 4.640 0.000 0.000 0.230 71 D C 0.180 176.597 176.300 0.194 0.000 1.154 71 D CA -0.331 53.754 54.000 0.142 0.000 0.859 71 D CB 0.524 41.389 40.800 0.108 0.000 1.045 71 D HN 0.478 nan 8.370 nan 0.000 0.495 72 D N 1.397 121.919 120.400 0.203 0.000 2.324 72 D HA -0.045 4.595 4.640 0.000 0.000 0.235 72 D C 0.663 177.112 176.300 0.248 0.000 1.095 72 D CA -0.030 54.133 54.000 0.272 0.000 0.871 72 D CB -0.027 41.056 40.800 0.472 0.000 0.906 72 D HN 0.100 nan 8.370 nan 0.000 0.522 73 S N -0.370 115.440 115.700 0.184 0.000 2.555 73 S HA -0.021 4.449 4.470 0.000 0.000 0.230 73 S C 0.664 175.337 174.600 0.121 0.000 0.978 73 S CA -0.088 58.201 58.200 0.148 0.000 0.934 73 S CB -0.308 62.960 63.200 0.113 0.000 0.766 73 S HN 0.479 nan 8.310 nan 0.000 0.533 74 C N 2.796 122.175 119.300 0.131 0.000 2.192 74 C HA 0.376 4.836 4.460 0.000 0.000 0.337 74 C C 1.451 176.504 174.990 0.105 0.000 1.103 74 C CA -1.018 58.066 59.018 0.110 0.000 1.581 74 C CB -0.557 27.263 27.740 0.132 0.000 2.070 74 C HN 0.432 nan 8.230 nan 0.000 0.485 75 E N 1.759 121.990 120.200 0.052 0.000 2.511 75 E HA -0.106 4.244 4.350 0.000 0.000 0.196 75 E C 1.274 177.817 176.600 -0.096 0.000 1.066 75 E CA 1.102 57.505 56.400 0.005 0.000 0.871 75 E CB -0.035 29.628 29.700 -0.062 0.000 0.863 75 E HN 0.867 nan 8.360 nan 0.000 0.520 76 D N -1.869 118.522 120.400 -0.015 0.000 2.333 76 D HA 0.000 4.640 4.640 0.000 0.000 0.208 76 D C 0.405 176.756 176.300 0.086 0.000 0.984 76 D CA 0.067 54.053 54.000 -0.023 0.000 0.873 76 D CB 0.149 40.953 40.800 0.007 0.000 0.935 76 D HN -0.037 nan 8.370 nan 0.000 0.521 77 S N -0.679 115.124 115.700 0.173 0.000 2.433 77 S HA 0.668 5.139 4.470 0.000 0.000 0.310 77 S C -0.039 174.753 174.600 0.320 0.000 1.097 77 S CA -0.040 58.304 58.200 0.241 0.000 1.103 77 S CB 0.680 64.012 63.200 0.219 0.000 0.992 77 S HN 0.519 nan 8.310 nan 0.000 0.469 78 G N 3.626 112.624 108.800 0.330 0.000 2.399 78 G HA2 0.323 4.283 3.960 0.000 0.000 0.256 78 G HA3 0.323 4.283 3.960 0.000 0.000 0.256 78 G C -1.942 172.933 174.900 -0.042 0.000 1.236 78 G CA -0.550 44.648 45.100 0.164 0.000 0.914 78 G HN 0.733 nan 8.290 nan 0.000 0.482 79 I N -0.126 120.246 120.570 -0.329 0.000 2.865 79 I HA 0.760 4.930 4.170 0.000 0.000 0.302 79 I C -0.464 175.463 176.117 -0.316 0.000 1.140 79 I CA -0.714 60.355 61.300 -0.385 0.000 1.021 79 I CB 2.273 39.850 38.000 -0.705 0.000 1.233 79 I HN 0.822 nan 8.210 nan 0.000 0.427 80 S N 2.341 117.906 115.700 -0.226 0.000 2.636 80 S HA 0.843 5.313 4.470 0.000 0.000 0.268 80 S C -0.435 174.080 174.600 -0.142 0.000 1.159 80 S CA 0.374 58.494 58.200 -0.133 0.000 0.815 80 S CB 1.336 64.546 63.200 0.017 0.000 1.130 80 S HN 1.500 nan 8.310 nan 0.000 0.471 81 G N 0.884 109.628 108.800 -0.094 0.000 2.568 81 G HA2 0.348 4.308 3.960 0.000 0.000 0.222 81 G HA3 0.348 4.308 3.960 0.000 0.000 0.222 81 G C 1.170 176.019 174.900 -0.084 0.000 1.321 81 G CA 0.614 45.672 45.100 -0.070 0.000 0.893 81 G HN 2.401 nan 8.290 nan 0.000 0.569 82 G N -0.128 108.659 108.800 -0.021 0.000 2.672 82 G HA2 -0.125 3.835 3.960 0.000 0.000 0.324 82 G HA3 -0.125 3.835 3.960 0.000 0.000 0.324 82 G C -0.300 174.623 174.900 0.039 0.000 1.286 82 G CA 2.019 47.157 45.100 0.063 0.000 1.004 82 G HN 1.622 nan 8.290 nan 0.000 0.548 83 P HA 0.335 nan 4.420 nan 0.000 0.258 83 P C 0.150 177.406 177.300 -0.073 0.000 1.416 83 P CA 0.086 63.183 63.100 -0.006 0.000 0.927 83 P CB -0.082 31.636 31.700 0.030 0.000 1.444 84 L N -0.535 120.614 121.223 -0.124 0.000 2.295 84 L HA 0.488 4.828 4.340 0.000 0.000 0.285 84 L C 1.956 178.820 176.870 -0.009 0.000 1.035 84 L CA -0.602 54.158 54.840 -0.134 0.000 0.806 84 L CB 1.224 43.089 42.059 -0.324 0.000 1.214 84 L HN -0.129 nan 8.230 nan 0.000 0.426 85 G N 2.356 111.195 108.800 0.066 0.000 2.471 85 G HA2 -0.119 3.841 3.960 0.000 0.000 0.219 85 G HA3 -0.119 3.841 3.960 0.000 0.000 0.219 85 G C 0.392 175.341 174.900 0.083 0.000 1.125 85 G CA 0.780 45.924 45.100 0.073 0.000 0.775 85 G HN 0.819 nan 8.290 nan 0.000 0.548 86 N N -2.778 116.007 118.700 0.142 0.000 3.526 86 N HA 0.172 4.912 4.740 0.000 0.000 0.328 86 N C -1.106 174.532 175.510 0.213 0.000 1.601 86 N CA -0.921 52.210 53.050 0.134 0.000 0.834 86 N CB 0.475 39.018 38.487 0.093 0.000 1.983 86 N HN -0.043 nan 8.380 nan 0.000 0.579 87 H N -0.340 118.771 119.070 0.068 0.000 2.610 87 H HA 0.283 4.840 4.556 0.000 0.000 0.336 87 H C -1.201 174.186 175.328 0.099 0.000 1.087 87 H CA 0.189 56.273 56.048 0.059 0.000 1.405 87 H CB 0.403 30.148 29.762 -0.029 0.000 1.460 87 H HN 0.470 nan 8.280 nan 0.000 0.538 88 Y N 3.494 123.402 120.300 -0.654 0.000 2.341 88 Y HA 0.303 4.853 4.550 0.000 0.000 0.338 88 Y C 0.414 175.922 175.900 -0.654 0.000 0.965 88 Y CA -0.859 56.934 58.100 -0.512 0.000 1.108 88 Y CB 1.109 39.392 38.460 -0.296 0.000 1.180 88 Y HN 0.534 nan 8.280 nan 0.000 0.458 89 R N 2.579 122.792 120.500 -0.477 0.000 2.438 89 R HA 0.298 4.638 4.340 0.000 0.000 0.287 89 R C -0.749 175.545 176.300 -0.011 0.000 1.077 89 R CA -0.896 55.037 56.100 -0.278 0.000 1.034 89 R CB 0.681 30.706 30.300 -0.459 0.000 0.993 89 R HN 0.506 nan 8.270 nan 0.000 0.459 90 L N 3.150 124.408 121.223 0.058 0.000 2.462 90 L HA 0.030 4.370 4.340 0.000 0.000 0.272 90 L C 0.772 177.573 176.870 -0.115 0.000 1.166 90 L CA 0.751 55.474 54.840 -0.195 0.000 0.880 90 L CB 0.765 42.566 42.059 -0.430 0.000 1.142 90 L HN 0.530 nan 8.230 nan 0.000 0.473 91 K N 2.572 122.899 120.400 -0.121 0.000 2.344 91 K HA 0.259 4.579 4.320 0.000 0.000 0.200 91 K C -0.467 176.078 176.600 -0.091 0.000 1.132 91 K CA 1.110 57.346 56.287 -0.084 0.000 0.935 91 K CB 0.445 32.776 32.500 -0.282 0.000 1.089 91 K HN 0.866 nan 8.250 nan 0.000 0.496 92 Q N -1.507 118.231 119.800 -0.104 0.000 2.804 92 Q HA 0.437 4.778 4.340 0.000 0.000 0.302 92 Q C -1.255 174.761 176.000 0.028 0.000 0.885 92 Q CA -1.096 54.721 55.803 0.022 0.000 0.759 92 Q CB 0.926 29.701 28.738 0.062 0.000 1.465 92 Q HN 0.002 nan 8.270 nan 0.000 0.432 93 F N -1.503 118.425 119.950 -0.037 0.000 2.619 93 F HA 0.893 5.420 4.527 0.000 0.000 0.308 93 F C -1.126 174.559 175.800 -0.192 0.000 1.097 93 F CA -0.567 57.302 58.000 -0.219 0.000 0.953 93 F CB 1.787 40.615 39.000 -0.287 0.000 1.287 93 F HN 0.880 nan 8.300 nan 0.000 0.446 94 H N -0.267 118.705 119.070 -0.163 0.000 2.947 94 H HA 0.713 5.269 4.556 0.000 0.000 0.290 94 H C -2.192 172.744 175.328 -0.652 0.000 1.430 94 H CA -1.116 54.626 56.048 -0.510 0.000 1.189 94 H CB 2.075 31.209 29.762 -1.046 0.000 1.875 94 H HN 0.641 nan 8.280 nan 0.000 0.568 95 F N -0.425 119.129 119.950 -0.660 0.000 2.629 95 F HA 0.495 5.022 4.527 0.001 0.000 0.316 95 F C -0.121 175.483 175.800 -0.327 0.000 1.081 95 F CA -0.620 57.172 58.000 -0.345 0.000 0.954 95 F CB 2.033 40.894 39.000 -0.232 0.000 1.337 95 F HN 0.451 nan 8.300 nan 0.000 0.474 96 H N 0.091 119.382 119.070 0.368 0.000 2.771 96 H HA 0.399 4.955 4.556 0.000 0.000 0.361 96 H C -1.600 174.013 175.328 0.474 0.000 1.108 96 H CA -0.919 55.250 56.048 0.202 0.000 1.201 96 H CB 2.326 32.203 29.762 0.192 0.000 1.681 96 H HN 0.807 nan 8.280 nan 0.000 0.534 97 W N 1.357 122.893 121.300 0.393 0.000 3.042 97 W HA 0.680 5.340 4.660 0.000 0.000 0.342 97 W C -0.747 175.977 176.519 0.341 0.000 1.240 97 W CA -1.339 56.209 57.345 0.338 0.000 1.166 97 W CB 0.492 30.152 29.460 0.332 0.000 1.469 97 W HN 0.702 nan 8.180 nan 0.000 0.579 98 G N -0.537 108.502 108.800 0.398 0.000 2.552 98 G HA2 0.513 4.473 3.960 0.000 0.000 0.318 98 G HA3 0.513 4.473 3.960 0.000 0.000 0.318 98 G C 0.124 175.072 174.900 0.080 0.000 1.240 98 G CA -0.585 44.631 45.100 0.194 0.000 1.002 98 G HN 1.145 nan 8.290 nan 0.000 0.493 99 A N -1.167 121.609 122.820 -0.073 0.000 2.169 99 A HA 0.417 4.737 4.320 0.000 0.000 0.212 99 A C 1.366 178.794 177.584 -0.260 0.000 1.153 99 A CA 1.683 53.703 52.037 -0.028 0.000 0.756 99 A CB -0.518 18.570 19.000 0.146 0.000 0.813 99 A HN 1.223 nan 8.150 nan 0.000 0.471 100 T N -5.465 108.688 114.554 -0.667 0.000 2.812 100 T HA 0.416 4.766 4.350 0.000 0.000 0.294 100 T C -0.439 173.982 174.700 -0.464 0.000 1.159 100 T CA -0.340 61.425 62.100 -0.557 0.000 1.008 100 T CB 1.101 69.553 68.868 -0.694 0.000 1.289 100 T HN -0.078 nan 8.240 nan 0.000 0.514 101 D N 0.165 120.414 120.400 -0.253 0.000 2.371 101 D HA 0.025 4.666 4.640 0.000 0.000 0.221 101 D C 1.356 177.605 176.300 -0.085 0.000 0.986 101 D CA 0.640 54.563 54.000 -0.128 0.000 0.899 101 D CB 0.210 40.974 40.800 -0.061 0.000 0.902 101 D HN 0.685 nan 8.370 nan 0.000 0.530 102 E N -0.618 119.500 120.200 -0.136 0.000 2.435 102 E HA 0.044 4.394 4.350 0.000 0.000 0.195 102 E C 0.177 176.929 176.600 0.253 0.000 1.029 102 E CA 0.106 56.559 56.400 0.089 0.000 0.865 102 E CB 0.341 30.191 29.700 0.251 0.000 0.833 102 E HN 0.341 nan 8.360 nan 0.000 0.510 103 W N -2.382 118.923 121.300 0.009 0.000 3.005 103 W HA 0.571 5.231 4.660 0.000 0.000 0.343 103 W C 0.151 176.667 176.519 -0.005 0.000 1.243 103 W CA -0.351 56.955 57.345 -0.066 0.000 1.186 103 W CB 0.325 29.727 29.460 -0.097 0.000 1.453 103 W HN -0.126 nan 8.180 nan 0.000 0.575 104 G N 0.086 108.971 108.800 0.141 0.000 3.511 104 G HA2 0.091 4.051 3.960 0.000 0.000 0.218 104 G HA3 0.091 4.051 3.960 0.000 0.000 0.218 104 G C 0.107 175.097 174.900 0.150 0.000 1.001 104 G CA 0.033 45.245 45.100 0.187 0.000 0.877 104 G HN 1.146 nan 8.290 nan 0.000 0.450 105 S N 0.655 116.440 115.700 0.142 0.000 2.584 105 S HA 0.479 4.949 4.470 0.000 0.000 0.270 105 S C 0.867 175.528 174.600 0.101 0.000 1.346 105 S CA 0.535 58.881 58.200 0.244 0.000 1.018 105 S CB 1.857 65.329 63.200 0.454 0.000 0.899 105 S HN 0.342 nan 8.310 nan 0.000 0.542 106 E N 0.378 120.678 120.200 0.165 0.000 2.102 106 E HA -0.003 4.348 4.350 0.000 0.000 0.190 106 E C 0.219 176.800 176.600 -0.032 0.000 0.971 106 E CA 0.587 57.015 56.400 0.047 0.000 0.821 106 E CB -0.097 29.588 29.700 -0.025 0.000 0.777 106 E HN 0.685 nan 8.360 nan 0.000 0.460 107 H N -0.115 119.061 119.070 0.177 0.000 2.505 107 H HA 0.496 5.052 4.556 0.000 0.000 0.351 107 H C -0.390 175.067 175.328 0.216 0.000 1.151 107 H CA -0.184 55.983 56.048 0.199 0.000 1.339 107 H CB 1.521 31.482 29.762 0.331 0.000 1.483 107 H HN 0.068 nan 8.280 nan 0.000 0.558 108 A N 1.859 124.776 122.820 0.161 0.000 2.423 108 A HA 0.549 4.869 4.320 0.000 0.000 0.304 108 A C -0.913 176.654 177.584 -0.029 0.000 1.104 108 A CA -0.631 51.399 52.037 -0.013 0.000 0.757 108 A CB 1.522 20.477 19.000 -0.074 0.000 1.313 108 A HN 0.406 nan 8.150 nan 0.000 0.423 109 V N 2.302 122.172 119.914 -0.073 0.000 2.376 109 V HA 0.380 4.500 4.120 0.000 0.000 0.287 109 V C -0.797 175.348 176.094 0.085 0.000 1.015 109 V CA -0.285 62.011 62.300 -0.007 0.000 0.834 109 V CB 0.932 32.802 31.823 0.079 0.000 1.001 109 V HN 0.997 nan 8.190 nan 0.000 0.428 110 D N 4.464 124.916 120.400 0.086 0.000 2.723 110 D HA -0.189 4.451 4.640 0.000 0.000 0.236 110 D C 1.366 177.690 176.300 0.040 0.000 1.138 110 D CA 1.733 55.793 54.000 0.100 0.000 0.676 110 D CB -1.102 39.782 40.800 0.141 0.000 1.069 110 D HN 1.345 nan 8.370 nan 0.000 0.430 111 G N -0.346 108.455 108.800 0.001 0.000 2.284 111 G HA2 -0.393 3.567 3.960 0.000 0.000 0.261 111 G HA3 -0.393 3.567 3.960 0.000 0.000 0.261 111 G C 0.236 175.118 174.900 -0.029 0.000 0.997 111 G CA 0.711 45.798 45.100 -0.021 0.000 0.621 111 G HN 0.788 nan 8.290 nan 0.000 0.534 112 H N 0.975 119.966 119.070 -0.131 0.000 2.652 112 H HA 0.535 5.091 4.556 0.000 0.000 0.349 112 H C -0.675 174.461 175.328 -0.321 0.000 1.099 112 H CA 1.066 56.976 56.048 -0.230 0.000 1.417 112 H CB 0.980 30.569 29.762 -0.288 0.000 1.457 112 H HN 0.112 nan 8.280 nan 0.000 0.568 113 T N 4.686 118.644 114.554 -0.993 0.000 2.861 113 T HA 0.308 4.658 4.350 0.000 0.000 0.287 113 T C -1.144 173.016 174.700 -0.899 0.000 1.003 113 T CA -0.436 61.234 62.100 -0.717 0.000 0.977 113 T CB 0.367 69.060 68.868 -0.292 0.000 0.996 113 T HN 0.426 nan 8.240 nan 0.000 0.448 114 Y N 4.328 124.438 120.300 -0.316 0.000 2.354 114 Y HA 0.320 4.870 4.550 0.000 0.000 0.322 114 Y C -1.090 174.834 175.900 0.040 0.000 1.253 114 Y CA -2.122 55.920 58.100 -0.097 0.000 1.272 114 Y CB 0.755 39.252 38.460 0.063 0.000 1.255 114 Y HN 0.451 nan 8.280 nan 0.000 0.500 115 P HA -0.052 nan 4.420 nan 0.000 0.222 115 P C -0.268 177.188 177.300 0.259 0.000 1.147 115 P CA 1.456 64.655 63.100 0.164 0.000 0.790 115 P CB 0.490 32.252 31.700 0.104 0.000 0.780 116 A N -1.357 121.664 122.820 0.335 0.000 2.586 116 A HA 0.620 4.940 4.320 0.000 0.000 0.290 116 A C -1.620 176.198 177.584 0.390 0.000 1.086 116 A CA -0.574 51.718 52.037 0.424 0.000 0.665 116 A CB 1.376 20.658 19.000 0.470 0.000 1.279 116 A HN -0.042 nan 8.150 nan 0.000 0.423 117 E N -0.051 120.363 120.200 0.357 0.000 2.321 117 E HA 0.530 4.880 4.350 0.000 0.000 0.278 117 E C -2.034 174.509 176.600 -0.095 0.000 0.902 117 E CA -0.640 55.839 56.400 0.132 0.000 0.758 117 E CB 1.890 31.654 29.700 0.108 0.000 1.213 117 E HN 0.838 nan 8.360 nan 0.000 0.426 118 L N 3.939 124.980 121.223 -0.303 0.000 2.309 118 L HA 0.496 4.836 4.340 0.000 0.000 0.282 118 L C -1.567 175.012 176.870 -0.484 0.000 1.036 118 L CA -0.111 54.335 54.840 -0.657 0.000 0.806 118 L CB 1.246 42.870 42.059 -0.724 0.000 1.220 118 L HN 0.643 nan 8.230 nan 0.000 0.429 119 H N 5.520 124.273 119.070 -0.528 0.000 2.589 119 H HA 0.484 5.040 4.556 0.000 0.000 0.335 119 H C -1.128 173.891 175.328 -0.515 0.000 1.019 119 H CA -1.073 54.699 56.048 -0.461 0.000 1.213 119 H CB 1.567 31.028 29.762 -0.502 0.000 1.472 119 H HN 0.366 nan 8.280 nan 0.000 0.508 120 L N 4.658 125.757 121.223 -0.207 0.000 2.262 120 L HA 0.213 4.553 4.340 0.000 0.000 0.288 120 L C -0.020 176.700 176.870 -0.250 0.000 1.035 120 L CA -0.544 54.150 54.840 -0.244 0.000 0.820 120 L CB 1.166 43.110 42.059 -0.192 0.000 1.204 120 L HN 0.398 nan 8.230 nan 0.000 0.424 121 V N 3.553 123.318 119.914 -0.247 0.000 2.394 121 V HA 0.536 4.656 4.120 0.000 0.000 0.282 121 V C -0.588 175.410 176.094 -0.160 0.000 1.031 121 V CA -0.254 61.986 62.300 -0.101 0.000 0.881 121 V CB 1.181 33.071 31.823 0.112 0.000 0.982 121 V HN 0.808 nan 8.190 nan 0.000 0.451 122 H N 6.258 125.394 119.070 0.111 0.000 2.621 122 H HA 0.769 5.325 4.556 0.000 0.000 0.360 122 H C -0.532 175.021 175.328 0.376 0.000 1.163 122 H CA -0.316 55.842 56.048 0.183 0.000 1.194 122 H CB 1.502 31.307 29.762 0.072 0.000 1.649 122 H HN 0.928 nan 8.280 nan 0.000 0.532 123 W N 0.837 122.298 121.300 0.269 0.000 2.781 123 W HA 0.389 5.049 4.660 0.000 0.000 0.345 123 W C -0.730 175.652 176.519 -0.229 0.000 1.085 123 W CA -1.006 56.409 57.345 0.116 0.000 1.198 123 W CB 0.958 30.539 29.460 0.200 0.000 1.423 123 W HN 0.455 nan 8.180 nan 0.000 0.532 124 N N 2.055 120.532 118.700 -0.372 0.000 2.498 124 N HA -0.029 4.712 4.740 0.000 0.000 0.277 124 N C 1.202 176.555 175.510 -0.262 0.000 1.208 124 N CA 0.535 53.161 53.050 -0.708 0.000 1.029 124 N CB 0.498 38.776 38.487 -0.347 0.000 1.403 124 N HN 0.446 nan 8.380 nan 0.000 0.500 125 S N 0.895 116.217 115.700 -0.629 0.000 2.447 125 S HA -0.098 4.373 4.470 0.000 0.000 0.233 125 S C 1.669 176.181 174.600 -0.147 0.000 1.006 125 S CA 0.878 58.747 58.200 -0.552 0.000 0.957 125 S CB -0.025 62.795 63.200 -0.633 0.000 0.773 125 S HN 0.444 nan 8.310 nan 0.000 0.507 126 T N 2.005 116.475 114.554 -0.140 0.000 2.755 126 T HA 0.084 4.435 4.350 0.000 0.000 0.251 126 T C 1.751 176.413 174.700 -0.064 0.000 1.044 126 T CA 1.176 63.233 62.100 -0.072 0.000 1.154 126 T CB -0.231 68.599 68.868 -0.063 0.000 0.866 126 T HN 0.485 nan 8.240 nan 0.000 0.416 127 K N -0.687 119.657 120.400 -0.093 0.000 2.283 127 K HA -0.015 4.305 4.320 0.000 0.000 0.202 127 K C -0.459 175.847 176.600 -0.489 0.000 1.048 127 K CA 0.885 57.025 56.287 -0.244 0.000 0.948 127 K CB 0.101 32.465 32.500 -0.225 0.000 0.742 127 K HN 0.343 nan 8.250 nan 0.000 0.458 128 Y N -0.170 120.180 120.300 0.083 0.000 2.524 128 Y HA 0.152 4.702 4.550 0.000 0.000 0.344 128 Y C 0.954 177.000 175.900 0.242 0.000 1.012 128 Y CA -0.912 57.279 58.100 0.152 0.000 1.068 128 Y CB 1.851 40.423 38.460 0.186 0.000 1.249 128 Y HN -0.072 nan 8.280 nan 0.000 0.468 129 E N 1.159 121.535 120.200 0.293 0.000 2.158 129 E HA -0.109 4.241 4.350 0.000 0.000 0.191 129 E C -0.374 176.404 176.600 0.296 0.000 0.982 129 E CA 0.896 57.442 56.400 0.243 0.000 0.823 129 E CB 0.277 30.056 29.700 0.131 0.000 0.766 129 E HN 0.773 nan 8.360 nan 0.000 0.468 130 N N -2.411 116.369 118.700 0.135 0.000 2.927 130 N HA -0.090 4.650 4.740 0.000 0.000 0.248 130 N C -0.138 174.877 175.510 -0.824 0.000 1.443 130 N CA -0.627 52.180 53.050 -0.405 0.000 0.870 130 N CB -0.186 38.173 38.487 -0.214 0.000 1.444 130 N HN -0.102 nan 8.380 nan 0.000 0.519 131 Y N 0.867 120.164 120.300 -1.672 0.000 2.193 131 Y HA -0.154 4.396 4.550 0.000 0.000 0.285 131 Y C 1.543 177.123 175.900 -0.533 0.000 1.166 131 Y CA 2.222 59.551 58.100 -1.284 0.000 1.181 131 Y CB -0.040 37.696 38.460 -1.206 0.000 0.976 131 Y HN 0.637 nan 8.280 nan 0.000 0.520 132 K N 0.446 120.616 120.400 -0.383 0.000 2.026 132 K HA -0.137 4.183 4.320 0.000 0.000 0.208 132 K C 2.084 178.503 176.600 -0.302 0.000 1.048 132 K CA 1.545 57.645 56.287 -0.312 0.000 0.929 132 K CB -0.204 32.216 32.500 -0.134 0.000 0.713 132 K HN 0.086 nan 8.250 nan 0.000 0.439 133 K N 0.117 120.387 120.400 -0.218 0.000 2.103 133 K HA 0.058 4.378 4.320 0.000 0.000 0.204 133 K C 2.097 178.486 176.600 -0.352 0.000 1.052 133 K CA 1.193 57.403 56.287 -0.129 0.000 0.945 133 K CB -0.278 32.270 32.500 0.081 0.000 0.722 133 K HN 0.162 nan 8.250 nan 0.000 0.443 134 A N 1.121 123.662 122.820 -0.465 0.000 1.908 134 A HA -0.156 4.165 4.320 0.000 0.000 0.218 134 A C 2.338 179.569 177.584 -0.589 0.000 1.181 134 A CA 2.058 53.641 52.037 -0.757 0.000 0.627 134 A CB -0.628 18.262 19.000 -0.182 0.000 0.818 134 A HN 0.250 nan 8.150 nan 0.000 0.445 135 S N -0.777 114.609 115.700 -0.524 0.000 2.407 135 S HA -0.177 4.293 4.470 0.000 0.000 0.235 135 S C 1.669 176.107 174.600 -0.270 0.000 1.036 135 S CA 1.888 59.832 58.200 -0.426 0.000 1.013 135 S CB -0.455 62.443 63.200 -0.504 0.000 0.820 135 S HN 0.965 nan 8.310 nan 0.000 0.476 136 V N -2.130 117.627 119.914 -0.262 0.000 3.605 136 V HA 0.485 4.605 4.120 0.000 0.000 0.284 136 V C 0.913 176.931 176.094 -0.127 0.000 1.386 136 V CA 0.098 62.306 62.300 -0.153 0.000 1.053 136 V CB -0.383 31.380 31.823 -0.101 0.000 0.857 136 V HN 0.265 nan 8.190 nan 0.000 0.436 137 G N 1.661 110.311 108.800 -0.251 0.000 2.504 137 G HA2 0.495 4.455 3.960 0.000 0.000 0.288 137 G HA3 0.495 4.455 3.960 0.000 0.000 0.288 137 G C -0.184 174.708 174.900 -0.012 0.000 1.182 137 G CA -0.333 44.716 45.100 -0.085 0.000 0.894 137 G HN 0.696 nan 8.290 nan 0.000 0.521 138 E N -0.753 119.552 120.200 0.175 0.000 2.392 138 E HA 0.072 4.422 4.350 0.000 0.000 0.264 138 E C -0.088 176.650 176.600 0.229 0.000 1.024 138 E CA 0.037 56.530 56.400 0.154 0.000 0.903 138 E CB 0.174 29.958 29.700 0.140 0.000 0.963 138 E HN 0.632 nan 8.360 nan 0.000 0.432 139 N N 1.516 120.317 118.700 0.168 0.000 2.725 139 N HA -0.221 4.520 4.740 0.000 0.000 0.249 139 N C 0.693 176.360 175.510 0.261 0.000 1.103 139 N CA 0.365 53.551 53.050 0.226 0.000 0.707 139 N CB -0.957 37.674 38.487 0.240 0.000 1.043 139 N HN 0.773 nan 8.380 nan 0.000 0.553 140 G N -0.823 108.011 108.800 0.056 0.000 2.426 140 G HA2 0.247 4.207 3.960 0.000 0.000 0.214 140 G HA3 0.247 4.207 3.960 0.000 0.000 0.214 140 G C 0.382 175.302 174.900 0.034 0.000 1.156 140 G CA 0.457 45.434 45.100 -0.206 0.000 0.802 140 G HN 0.242 nan 8.290 nan 0.000 0.534 141 L N -0.753 120.550 121.223 0.134 0.000 2.327 141 L HA 0.798 5.138 4.340 0.000 0.000 0.258 141 L C -0.720 176.265 176.870 0.191 0.000 1.024 141 L CA -1.284 53.695 54.840 0.232 0.000 0.825 141 L CB 2.497 44.591 42.059 0.057 0.000 1.386 141 L HN -0.006 nan 8.230 nan 0.000 0.417 142 A N 1.170 124.053 122.820 0.104 0.000 2.375 142 A HA 0.766 5.086 4.320 0.000 0.000 0.295 142 A C -1.227 176.227 177.584 -0.216 0.000 1.066 142 A CA -0.452 51.426 52.037 -0.265 0.000 0.722 142 A CB 1.600 20.196 19.000 -0.673 0.000 1.206 142 A HN 0.338 nan 8.150 nan 0.000 0.435 143 V N 4.395 124.014 119.914 -0.491 0.000 2.409 143 V HA 0.384 4.504 4.120 0.000 0.000 0.291 143 V C -0.084 175.769 176.094 -0.403 0.000 1.020 143 V CA -0.349 61.639 62.300 -0.519 0.000 0.848 143 V CB 1.476 32.647 31.823 -1.088 0.000 0.990 143 V HN 0.791 nan 8.190 nan 0.000 0.430 144 I N 3.815 124.287 120.570 -0.163 0.000 2.396 144 I HA 0.555 4.725 4.170 0.000 0.000 0.292 144 I C 0.836 176.940 176.117 -0.023 0.000 0.999 144 I CA 0.037 61.272 61.300 -0.108 0.000 1.310 144 I CB 1.601 39.558 38.000 -0.072 0.000 1.404 144 I HN 0.728 nan 8.210 nan 0.000 0.496 145 G N 5.386 114.205 108.800 0.033 0.000 2.530 145 G HA2 0.601 4.561 3.960 0.000 0.000 0.316 145 G HA3 0.601 4.561 3.960 0.000 0.000 0.316 145 G C -1.146 173.631 174.900 -0.206 0.000 1.298 145 G CA -0.282 44.868 45.100 0.083 0.000 0.948 145 G HN 0.347 nan 8.290 nan 0.000 0.486 146 V N 2.220 121.975 119.914 -0.265 0.000 2.540 146 V HA 0.498 4.618 4.120 0.000 0.000 0.302 146 V C -0.865 175.035 176.094 -0.323 0.000 1.035 146 V CA -0.784 61.345 62.300 -0.285 0.000 0.873 146 V CB 1.455 33.172 31.823 -0.178 0.000 0.992 146 V HN 0.592 nan 8.190 nan 0.000 0.428 147 F N 4.317 124.201 119.950 -0.111 0.000 2.394 147 F HA 0.572 5.099 4.527 0.000 0.000 0.340 147 F C 0.254 175.946 175.800 -0.181 0.000 1.105 147 F CA -0.620 57.241 58.000 -0.231 0.000 1.124 147 F CB 0.968 39.509 39.000 -0.765 0.000 1.145 147 F HN 0.161 nan 8.300 nan 0.000 0.505 148 L N 3.929 125.234 121.223 0.136 0.000 2.295 148 L HA 0.531 4.871 4.340 0.000 0.000 0.285 148 L C -0.321 176.652 176.870 0.171 0.000 1.035 148 L CA -0.858 54.061 54.840 0.131 0.000 0.806 148 L CB 1.640 43.798 42.059 0.166 0.000 1.214 148 L HN 0.648 nan 8.230 nan 0.000 0.426 149 K N 2.635 123.127 120.400 0.153 0.000 2.385 149 K HA 0.574 4.894 4.320 0.000 0.000 0.248 149 K C -1.187 175.494 176.600 0.134 0.000 0.955 149 K CA -0.984 55.431 56.287 0.214 0.000 0.816 149 K CB 1.795 34.459 32.500 0.274 0.000 1.250 149 K HN 0.168 nan 8.250 nan 0.000 0.434 150 L N 2.204 123.498 121.223 0.119 0.000 2.455 150 L HA 0.418 4.758 4.340 0.000 0.000 0.272 150 L C 0.951 177.864 176.870 0.072 0.000 1.174 150 L CA 1.068 55.950 54.840 0.070 0.000 0.869 150 L CB 0.104 42.194 42.059 0.051 0.000 1.130 150 L HN 1.119 nan 8.230 nan 0.000 0.474 151 G N 1.710 110.546 108.800 0.059 0.000 2.586 151 G HA2 0.473 4.433 3.960 0.000 0.000 0.105 151 G HA3 0.473 4.433 3.960 0.000 0.000 0.105 151 G C -1.026 173.910 174.900 0.059 0.000 1.129 151 G CA 0.084 45.220 45.100 0.059 0.000 1.127 151 G HN 0.748 nan 8.290 nan 0.000 0.532 152 A N 0.136 122.993 122.820 0.062 0.000 2.445 152 A HA 0.515 4.835 4.320 0.000 0.000 0.242 152 A C 0.526 178.165 177.584 0.092 0.000 1.075 152 A CA -0.056 52.024 52.037 0.071 0.000 0.777 152 A CB -0.273 18.756 19.000 0.049 0.000 1.013 152 A HN 0.880 nan 8.150 nan 0.000 0.493 153 H N 0.708 119.798 119.070 0.034 0.000 2.972 153 H HA -0.014 4.543 4.556 0.000 0.000 0.343 153 H C -0.625 174.756 175.328 0.088 0.000 1.054 153 H CA 1.117 57.195 56.048 0.051 0.000 1.412 153 H CB 0.176 29.955 29.762 0.028 0.000 1.385 153 H HN 0.774 nan 8.280 nan 0.000 0.600 154 H N 3.991 122.719 119.070 -0.570 0.000 2.581 154 H HA 0.074 4.630 4.556 0.000 0.000 0.308 154 H C 0.677 175.807 175.328 -0.330 0.000 1.040 154 H CA -0.690 55.180 56.048 -0.297 0.000 1.231 154 H CB 0.969 30.644 29.762 -0.145 0.000 1.396 154 H HN 0.652 nan 8.280 nan 0.000 0.467 155 Q N 3.392 123.170 119.800 -0.037 0.000 2.002 155 Q HA -0.157 4.184 4.340 0.000 0.000 0.204 155 Q C 2.149 178.279 176.000 0.218 0.000 0.988 155 Q CA 2.268 58.141 55.803 0.116 0.000 0.843 155 Q CB -0.369 28.417 28.738 0.080 0.000 0.908 155 Q HN 0.832 nan 8.270 nan 0.000 0.420 156 A N 0.114 123.123 122.820 0.315 0.000 1.972 156 A HA -0.136 4.184 4.320 0.000 0.000 0.219 156 A C 2.020 179.890 177.584 0.477 0.000 1.169 156 A CA 1.051 53.322 52.037 0.390 0.000 0.635 156 A CB -0.693 18.497 19.000 0.318 0.000 0.810 156 A HN 0.413 nan 8.150 nan 0.000 0.446 157 L N -0.978 120.470 121.223 0.374 0.000 2.093 157 L HA -0.210 4.130 4.340 0.000 0.000 0.208 157 L C 2.721 179.678 176.870 0.146 0.000 1.085 157 L CA 2.183 57.141 54.840 0.197 0.000 0.755 157 L CB -0.403 41.643 42.059 -0.021 0.000 0.904 157 L HN 0.485 nan 8.230 nan 0.000 0.435 158 Q N 0.644 120.520 119.800 0.126 0.000 2.152 158 Q HA -0.270 4.071 4.340 0.000 0.000 0.206 158 Q C 2.025 178.087 176.000 0.105 0.000 0.985 158 Q CA 1.863 57.737 55.803 0.119 0.000 0.863 158 Q CB -0.084 28.777 28.738 0.204 0.000 0.904 158 Q HN 0.349 nan 8.270 nan 0.000 0.422 159 K N -0.874 119.616 120.400 0.150 0.000 2.152 159 K HA -0.167 4.153 4.320 0.000 0.000 0.206 159 K C 1.626 178.216 176.600 -0.016 0.000 1.048 159 K CA 1.167 57.517 56.287 0.106 0.000 0.933 159 K CB -0.050 32.585 32.500 0.224 0.000 0.721 159 K HN 0.178 nan 8.250 nan 0.000 0.447 160 L N -0.153 121.038 121.223 -0.053 0.000 2.127 160 L HA -0.079 4.262 4.340 0.000 0.000 0.203 160 L C 2.164 178.937 176.870 -0.161 0.000 1.080 160 L CA 1.081 55.837 54.840 -0.141 0.000 0.768 160 L CB -0.668 41.336 42.059 -0.092 0.000 0.924 160 L HN -0.121 nan 8.230 nan 0.000 0.444 161 V N -0.026 119.839 119.914 -0.082 0.000 2.380 161 V HA -0.313 3.807 4.120 0.000 0.000 0.251 161 V C 2.129 178.161 176.094 -0.104 0.000 1.063 161 V CA 1.808 64.055 62.300 -0.090 0.000 1.055 161 V CB -0.592 31.221 31.823 -0.016 0.000 0.657 161 V HN 0.400 nan 8.190 nan 0.000 0.455 162 D N 0.169 120.533 120.400 -0.060 0.000 2.218 162 D HA -0.108 4.532 4.640 0.000 0.000 0.204 162 D C 1.925 178.177 176.300 -0.080 0.000 0.976 162 D CA 1.702 55.672 54.000 -0.051 0.000 0.853 162 D CB -0.046 40.746 40.800 -0.013 0.000 0.939 162 D HN 0.572 nan 8.370 nan 0.000 0.481 163 V N -2.084 117.761 119.914 -0.116 0.000 3.647 163 V HA 0.077 4.197 4.120 0.000 0.000 0.279 163 V C 2.008 177.996 176.094 -0.176 0.000 1.314 163 V CA 0.054 62.281 62.300 -0.122 0.000 1.125 163 V CB -0.150 31.606 31.823 -0.111 0.000 0.907 163 V HN -0.089 nan 8.190 nan 0.000 0.434 164 L N 1.655 122.728 121.223 -0.250 0.000 2.013 164 L HA -0.001 4.340 4.340 0.000 0.000 0.212 164 L C 0.332 177.067 176.870 -0.225 0.000 1.073 164 L CA 2.572 57.208 54.840 -0.339 0.000 0.753 164 L CB -1.885 39.926 42.059 -0.414 0.000 0.890 164 L HN 0.336 nan 8.230 nan 0.000 0.432 165 P HA -0.180 nan 4.420 nan 0.000 0.221 165 P C 0.892 178.140 177.300 -0.087 0.000 1.145 165 P CA 1.213 64.245 63.100 -0.115 0.000 0.795 165 P CB -0.012 31.637 31.700 -0.084 0.000 0.775 166 E N -0.510 119.641 120.200 -0.082 0.000 2.371 166 E HA 0.008 4.358 4.350 0.000 0.000 0.194 166 E C 1.345 177.929 176.600 -0.026 0.000 1.012 166 E CA 0.417 56.791 56.400 -0.043 0.000 0.860 166 E CB -0.158 29.520 29.700 -0.036 0.000 0.811 166 E HN 0.157 nan 8.360 nan 0.000 0.502 167 V N 1.343 121.219 119.914 -0.064 0.000 2.940 167 V HA 0.145 4.265 4.120 0.000 0.000 0.366 167 V C 1.628 177.687 176.094 -0.057 0.000 1.353 167 V CA -0.095 62.188 62.300 -0.029 0.000 1.232 167 V CB -0.168 31.633 31.823 -0.037 0.000 1.278 167 V HN 0.012 nan 8.190 nan 0.000 0.546 168 R N -0.172 120.270 120.500 -0.096 0.000 2.152 168 R HA -0.052 4.288 4.340 0.000 0.000 0.232 168 R C 0.358 176.525 176.300 -0.222 0.000 1.117 168 R CA 1.148 57.138 56.100 -0.184 0.000 0.981 168 R CB 0.010 30.160 30.300 -0.251 0.000 0.870 168 R HN 0.683 nan 8.270 nan 0.000 0.451 169 H N -0.411 118.666 119.070 0.013 0.000 2.502 169 H HA 0.195 4.751 4.556 0.000 0.000 0.338 169 H C -0.602 174.761 175.328 0.059 0.000 1.155 169 H CA -0.708 55.361 56.048 0.035 0.000 1.237 169 H CB 1.287 31.070 29.762 0.035 0.000 1.534 169 H HN -0.112 nan 8.280 nan 0.000 0.523 170 K N 1.298 121.834 120.400 0.226 0.000 2.485 170 K HA -0.146 4.174 4.320 0.000 0.000 0.277 170 K C -0.319 176.393 176.600 0.187 0.000 0.990 170 K CA 0.445 56.839 56.287 0.178 0.000 0.994 170 K CB 0.183 32.783 32.500 0.167 0.000 0.906 170 K HN 0.783 nan 8.250 nan 0.000 0.488 171 D N 0.962 121.498 120.400 0.226 0.000 3.028 171 D HA -0.146 4.494 4.640 0.000 0.000 0.207 171 D C -0.634 175.808 176.300 0.237 0.000 1.100 171 D CA 1.204 55.367 54.000 0.271 0.000 0.995 171 D CB -1.245 39.663 40.800 0.179 0.000 1.108 171 D HN 0.598 nan 8.370 nan 0.000 0.421 172 T N 0.886 115.574 114.554 0.224 0.000 2.910 172 T HA 0.416 4.766 4.350 0.000 0.000 0.293 172 T C 0.522 175.352 174.700 0.217 0.000 1.015 172 T CA -0.243 61.959 62.100 0.170 0.000 1.094 172 T CB 1.591 70.547 68.868 0.145 0.000 0.968 172 T HN 0.010 nan 8.240 nan 0.000 0.521 173 Q N 0.698 120.576 119.800 0.129 0.000 2.458 173 Q HA 0.830 5.170 4.340 0.000 0.000 0.282 173 Q C -1.360 174.686 176.000 0.077 0.000 1.106 173 Q CA -0.935 54.953 55.803 0.141 0.000 0.814 173 Q CB 1.873 30.588 28.738 -0.038 0.000 1.425 173 Q HN 0.406 nan 8.270 nan 0.000 0.437 174 V N -0.179 119.796 119.914 0.102 0.000 2.777 174 V HA 0.816 4.936 4.120 0.000 0.000 0.306 174 V C -0.823 175.317 176.094 0.076 0.000 1.112 174 V CA -1.163 61.167 62.300 0.050 0.000 0.917 174 V CB 1.767 33.602 31.823 0.021 0.000 1.018 174 V HN 0.938 nan 8.190 nan 0.000 0.426 175 A N 5.851 128.693 122.820 0.037 0.000 2.386 175 A HA 0.825 5.145 4.320 0.000 0.000 0.248 175 A C -0.201 177.396 177.584 0.021 0.000 1.082 175 A CA -0.114 51.952 52.037 0.048 0.000 0.789 175 A CB 0.491 19.501 19.000 0.016 0.000 1.025 175 A HN 0.730 nan 8.150 nan 0.000 0.490 176 M N 1.007 120.610 119.600 0.005 0.000 2.591 176 M HA 0.442 4.923 4.480 0.000 0.000 0.306 176 M C 0.591 176.878 176.300 -0.022 0.000 1.190 176 M CA -0.255 55.023 55.300 -0.036 0.000 0.889 176 M CB 1.829 34.362 32.600 -0.112 0.000 1.728 176 M HN 0.897 nan 8.290 nan 0.000 0.458 177 G N 1.600 110.405 108.800 0.008 0.000 2.532 177 G HA2 0.648 4.608 3.960 0.000 0.000 0.291 177 G HA3 0.648 4.608 3.960 0.000 0.000 0.291 177 G C -2.847 172.092 174.900 0.065 0.000 1.349 177 G CA -1.179 43.943 45.100 0.037 0.000 1.038 177 G HN 0.331 nan 8.290 nan 0.000 0.518 178 P HA 0.250 nan 4.420 nan 0.000 0.265 178 P C -1.189 176.265 177.300 0.257 0.000 1.193 178 P CA 0.466 63.645 63.100 0.132 0.000 0.765 178 P CB 0.329 32.094 31.700 0.109 0.000 0.823 179 F N 2.086 122.100 119.950 0.108 0.000 2.605 179 F HA 0.268 4.795 4.527 0.000 0.000 0.320 179 F C -1.177 174.812 175.800 0.316 0.000 1.159 179 F CA -0.821 57.294 58.000 0.191 0.000 0.999 179 F CB 1.597 40.714 39.000 0.195 0.000 1.258 179 F HN 0.093 nan 8.300 nan 0.000 0.464 180 D N 7.734 127.949 120.400 -0.309 0.000 2.396 180 D HA 0.387 5.027 4.640 0.000 0.000 0.225 180 D C -1.974 174.129 176.300 -0.330 0.000 1.121 180 D CA -2.369 51.545 54.000 -0.143 0.000 0.853 180 D CB 2.006 42.738 40.800 -0.113 0.000 1.043 180 D HN 0.204 nan 8.370 nan 0.000 0.500 181 P HA -0.134 nan 4.420 nan 0.000 0.218 181 P C 1.231 178.459 177.300 -0.119 0.000 1.149 181 P CA 0.899 63.869 63.100 -0.217 0.000 0.817 181 P CB 0.116 31.471 31.700 -0.574 0.000 0.785 182 S N -2.174 113.610 115.700 0.141 0.000 2.500 182 S HA -0.160 4.310 4.470 0.000 0.000 0.239 182 S C 1.767 176.367 174.600 0.000 0.000 0.989 182 S CA 0.962 59.233 58.200 0.119 0.000 0.951 182 S CB -1.822 61.439 63.200 0.100 0.000 0.759 182 S HN 0.164 nan 8.310 nan 0.000 0.523 183 C N 0.679 119.940 119.300 -0.065 0.000 2.539 183 C HA 0.385 4.845 4.460 0.000 0.000 0.268 183 C C 2.098 177.140 174.990 0.087 0.000 1.395 183 C CA -0.049 58.948 59.018 -0.035 0.000 1.757 183 C CB -1.408 26.253 27.740 -0.131 0.000 1.851 183 C HN 0.632 nan 8.230 nan 0.000 0.545 184 L N -0.645 120.589 121.223 0.018 0.000 2.567 184 L HA 0.190 4.530 4.340 0.000 0.000 0.225 184 L C 0.892 177.757 176.870 -0.008 0.000 1.119 184 L CA 0.251 55.096 54.840 0.009 0.000 0.871 184 L CB -0.200 41.789 42.059 -0.118 0.000 1.036 184 L HN 0.323 nan 8.230 nan 0.000 0.459 185 M N 0.999 120.594 119.600 -0.008 0.000 2.288 185 M HA 0.272 4.752 4.480 0.000 0.000 0.334 185 M C -2.013 174.298 176.300 0.019 0.000 1.150 185 M CA -1.677 53.614 55.300 -0.015 0.000 1.118 185 M CB 0.929 33.514 32.600 -0.026 0.000 1.501 185 M HN -0.240 nan 8.290 nan 0.000 0.462 186 P HA 0.150 nan 4.420 nan 0.000 0.274 186 P C -0.449 176.847 177.300 -0.006 0.000 1.246 186 P CA -0.147 62.961 63.100 0.014 0.000 0.795 186 P CB 0.668 32.373 31.700 0.009 0.000 1.006 187 A N 1.023 123.838 122.820 -0.009 0.000 1.898 187 A HA -0.071 4.249 4.320 0.000 0.000 0.216 187 A C 1.364 178.931 177.584 -0.029 0.000 1.181 187 A CA 1.030 53.056 52.037 -0.020 0.000 0.620 187 A CB -1.032 17.957 19.000 -0.019 0.000 0.819 187 A HN 0.691 nan 8.150 nan 0.000 0.442 188 C N 1.516 120.795 119.300 -0.035 0.000 2.576 188 C HA 0.490 4.951 4.460 0.000 0.000 0.401 188 C C 1.037 175.995 174.990 -0.054 0.000 1.314 188 C CA -0.745 58.240 59.018 -0.055 0.000 1.855 188 C CB -0.609 27.084 27.740 -0.079 0.000 2.537 188 C HN 0.438 nan 8.230 nan 0.000 0.578 189 R N 3.244 123.721 120.500 -0.039 0.000 2.515 189 R HA 0.191 4.532 4.340 0.000 0.000 0.294 189 R C -0.313 176.022 176.300 0.058 0.000 1.021 189 R CA -0.169 55.932 56.100 0.002 0.000 1.081 189 R CB -0.535 29.771 30.300 0.011 0.000 1.263 189 R HN 0.745 nan 8.270 nan 0.000 0.557 190 D N 1.836 122.180 120.400 -0.094 0.000 2.425 190 D HA 0.071 4.712 4.640 0.000 0.000 0.247 190 D C 0.208 176.392 176.300 -0.193 0.000 1.147 190 D CA 0.559 54.416 54.000 -0.238 0.000 0.879 190 D CB 0.392 40.783 40.800 -0.681 0.000 1.179 190 D HN 0.149 nan 8.370 nan 0.000 0.456 191 Y N -0.595 119.616 120.300 -0.149 0.000 2.705 191 Y HA 0.708 5.259 4.550 0.000 0.000 0.332 191 Y C -1.022 174.877 175.900 -0.003 0.000 1.157 191 Y CA -1.423 56.622 58.100 -0.092 0.000 1.091 191 Y CB 1.154 39.615 38.460 0.002 0.000 1.301 191 Y HN 0.222 nan 8.280 nan 0.000 0.488 192 W N 0.205 121.735 121.300 0.384 0.000 2.736 192 W HA 0.628 5.288 4.660 0.000 0.000 0.355 192 W C -0.855 175.890 176.519 0.377 0.000 1.102 192 W CA -0.701 56.794 57.345 0.250 0.000 1.164 192 W CB 2.241 31.820 29.460 0.198 0.000 1.422 192 W HN 0.699 nan 8.180 nan 0.000 0.572 193 T N 1.475 116.357 114.554 0.547 0.000 2.932 193 T HA 0.634 4.985 4.350 0.000 0.000 0.318 193 T C -1.803 173.144 174.700 0.410 0.000 1.265 193 T CA -0.239 62.112 62.100 0.419 0.000 1.036 193 T CB 1.375 70.462 68.868 0.365 0.000 1.209 193 T HN 0.382 nan 8.240 nan 0.000 0.484 194 Y N 0.916 121.358 120.300 0.236 0.000 2.662 194 Y HA 0.720 5.270 4.550 0.000 0.000 0.334 194 Y C -3.476 172.562 175.900 0.230 0.000 1.185 194 Y CA -2.422 55.791 58.100 0.189 0.000 1.074 194 Y CB 0.363 38.911 38.460 0.148 0.000 1.330 194 Y HN 0.449 nan 8.280 nan 0.000 0.458 195 P HA 0.543 nan 4.420 nan 0.000 0.281 195 P C -0.317 177.189 177.300 0.344 0.000 1.252 195 P CA 0.349 63.574 63.100 0.208 0.000 0.778 195 P CB 1.581 33.397 31.700 0.193 0.000 0.895 196 G N 1.047 110.033 108.800 0.310 0.000 2.947 196 G HA2 0.665 4.625 3.960 0.000 0.000 0.293 196 G HA3 0.665 4.625 3.960 0.000 0.000 0.293 196 G C -1.049 174.063 174.900 0.354 0.000 1.243 196 G CA -0.480 44.883 45.100 0.439 0.000 0.802 196 G HN 0.514 nan 8.290 nan 0.000 0.560 197 S N -1.520 114.419 115.700 0.398 0.000 2.740 197 S HA 0.749 5.219 4.470 0.000 0.000 0.300 197 S C -0.458 174.362 174.600 0.367 0.000 1.147 197 S CA -0.816 57.551 58.200 0.278 0.000 0.871 197 S CB 1.074 64.380 63.200 0.177 0.000 1.173 197 S HN 0.597 nan 8.310 nan 0.000 0.510 198 L N 1.368 122.727 121.223 0.228 0.000 2.417 198 L HA 0.338 4.678 4.340 0.000 0.000 0.268 198 L C 1.545 178.562 176.870 0.246 0.000 1.158 198 L CA -0.206 54.778 54.840 0.239 0.000 0.819 198 L CB 0.816 42.956 42.059 0.136 0.000 1.112 198 L HN 1.085 nan 8.230 nan 0.000 0.458 199 T N -3.366 111.372 114.554 0.308 0.000 3.122 199 T HA 0.080 4.430 4.350 0.000 0.000 0.250 199 T C 0.474 175.290 174.700 0.193 0.000 1.067 199 T CA 0.047 62.289 62.100 0.237 0.000 0.966 199 T CB -0.325 68.686 68.868 0.238 0.000 1.002 199 T HN 0.746 nan 8.240 nan 0.000 0.542 200 T N -1.206 113.435 114.554 0.146 0.000 2.906 200 T HA 0.642 4.992 4.350 0.000 0.000 0.295 200 T C -3.383 171.297 174.700 -0.033 0.000 1.075 200 T CA -2.279 59.810 62.100 -0.018 0.000 1.005 200 T CB 1.728 70.548 68.868 -0.080 0.000 1.136 200 T HN -0.224 nan 8.240 nan 0.000 0.498 201 P HA 0.131 nan 4.420 nan 0.000 0.266 201 P C -1.577 175.698 177.300 -0.042 0.000 1.193 201 P CA -0.878 62.182 63.100 -0.067 0.000 0.770 201 P CB 0.117 31.759 31.700 -0.097 0.000 0.836 202 P HA 0.088 nan 4.420 nan 0.000 0.253 202 P C 0.179 177.476 177.300 -0.006 0.000 1.281 202 P CA 0.261 63.347 63.100 -0.024 0.000 0.792 202 P CB -0.082 31.604 31.700 -0.024 0.000 1.193 203 L N -2.990 118.240 121.223 0.011 0.000 4.179 203 L HA -0.245 4.095 4.340 0.000 0.000 0.418 203 L C 0.750 177.648 176.870 0.045 0.000 1.168 203 L CA 0.111 54.974 54.840 0.038 0.000 0.972 203 L CB -2.462 39.611 42.059 0.023 0.000 2.005 203 L HN 0.128 nan 8.230 nan 0.000 0.935 204 A N 0.653 123.492 122.820 0.030 0.000 2.520 204 A HA 0.218 4.539 4.320 0.000 0.000 0.235 204 A C 0.892 178.508 177.584 0.053 0.000 1.065 204 A CA 0.334 52.386 52.037 0.025 0.000 0.764 204 A CB 0.067 19.062 19.000 -0.009 0.000 1.002 204 A HN 0.409 nan 8.150 nan 0.000 0.502 205 E N 1.534 121.767 120.200 0.055 0.000 2.069 205 E HA 0.227 4.578 4.350 0.000 0.000 0.254 205 E C 0.130 176.767 176.600 0.062 0.000 1.088 205 E CA 0.304 56.753 56.400 0.082 0.000 1.017 205 E CB 0.192 29.944 29.700 0.085 0.000 1.226 205 E HN 0.696 nan 8.360 nan 0.000 0.458 206 S N -0.489 115.236 115.700 0.042 0.000 2.847 206 S HA 0.160 4.630 4.470 0.000 0.000 0.254 206 S C 0.270 174.868 174.600 -0.005 0.000 1.039 206 S CA -0.435 57.770 58.200 0.008 0.000 1.113 206 S CB 0.507 63.672 63.200 -0.059 0.000 1.092 206 S HN 0.082 nan 8.310 nan 0.000 0.620 207 V N 2.440 122.347 119.914 -0.013 0.000 2.483 207 V HA 0.514 4.634 4.120 0.000 0.000 0.295 207 V C -0.131 175.865 176.094 -0.163 0.000 1.035 207 V CA -0.360 61.846 62.300 -0.156 0.000 0.896 207 V CB 1.546 33.153 31.823 -0.360 0.000 0.986 207 V HN 0.361 nan 8.190 nan 0.000 0.447 208 T N 4.205 118.616 114.554 -0.238 0.000 2.743 208 T HA 0.344 4.694 4.350 0.000 0.000 0.292 208 T C -0.648 173.837 174.700 -0.359 0.000 0.972 208 T CA -0.084 61.896 62.100 -0.200 0.000 0.967 208 T CB 0.266 69.019 68.868 -0.192 0.000 0.926 208 T HN 0.569 nan 8.240 nan 0.000 0.459 209 W N 3.381 124.462 121.300 -0.365 0.000 2.365 209 W HA 0.605 5.266 4.660 0.000 0.000 0.316 209 W C -0.078 176.291 176.519 -0.251 0.000 1.164 209 W CA -0.758 56.342 57.345 -0.409 0.000 1.204 209 W CB 0.655 29.635 29.460 -0.801 0.000 1.213 209 W HN 0.442 nan 8.180 nan 0.000 0.539 210 I N 4.571 125.153 120.570 0.019 0.000 2.476 210 I HA 0.229 4.399 4.170 0.000 0.000 0.281 210 I C -0.892 175.272 176.117 0.078 0.000 1.040 210 I CA -0.901 60.392 61.300 -0.011 0.000 1.094 210 I CB 1.018 38.832 38.000 -0.310 0.000 1.219 210 I HN -0.088 nan 8.210 nan 0.000 0.450 211 V N 5.642 125.692 119.914 0.227 0.000 2.384 211 V HA 0.314 4.435 4.120 0.000 0.000 0.287 211 V C 0.078 176.335 176.094 0.270 0.000 1.020 211 V CA -0.795 61.602 62.300 0.161 0.000 0.850 211 V CB 1.634 33.538 31.823 0.136 0.000 0.987 211 V HN 0.580 nan 8.190 nan 0.000 0.436 212 Q N 3.174 123.029 119.800 0.091 0.000 2.314 212 Q HA 0.164 4.504 4.340 0.000 0.000 0.258 212 Q C 1.033 177.168 176.000 0.224 0.000 0.954 212 Q CA -0.069 55.796 55.803 0.103 0.000 0.890 212 Q CB 1.465 30.205 28.738 0.004 0.000 1.210 212 Q HN 0.704 nan 8.270 nan 0.000 0.410 213 K N 1.749 122.170 120.400 0.036 0.000 2.097 213 K HA -0.035 4.285 4.320 0.000 0.000 0.205 213 K C -0.138 176.550 176.600 0.146 0.000 1.050 213 K CA 0.907 57.189 56.287 -0.008 0.000 0.938 213 K CB 0.377 32.443 32.500 -0.723 0.000 0.718 213 K HN 0.500 nan 8.250 nan 0.000 0.442 214 T N 4.795 119.372 114.554 0.039 0.000 2.728 214 T HA 0.260 4.610 4.350 0.000 0.000 0.296 214 T C -2.431 172.319 174.700 0.084 0.000 0.940 214 T CA -1.538 60.595 62.100 0.055 0.000 1.013 214 T CB 1.522 70.385 68.868 -0.008 0.000 0.912 214 T HN 0.210 nan 8.240 nan 0.000 0.484 215 P HA 0.318 nan 4.420 nan 0.000 0.276 215 P C -0.415 176.920 177.300 0.059 0.000 1.244 215 P CA -0.561 62.563 63.100 0.040 0.000 0.801 215 P CB 0.941 32.594 31.700 -0.078 0.000 1.006 216 V N -0.957 118.997 119.914 0.067 0.000 2.483 216 V HA 0.427 4.548 4.120 0.000 0.000 0.295 216 V C -0.098 176.075 176.094 0.131 0.000 1.035 216 V CA -0.773 61.594 62.300 0.112 0.000 0.896 216 V CB 1.166 33.080 31.823 0.151 0.000 0.986 216 V HN 0.418 nan 8.190 nan 0.000 0.447 217 E N 3.622 123.911 120.200 0.148 0.000 2.338 217 E HA 0.525 4.875 4.350 0.000 0.000 0.272 217 E C -0.304 176.392 176.600 0.161 0.000 1.029 217 E CA -0.346 56.132 56.400 0.130 0.000 0.872 217 E CB 1.852 31.610 29.700 0.097 0.000 1.015 217 E HN 0.928 nan 8.360 nan 0.000 0.417 218 V N -0.574 119.390 119.914 0.084 0.000 3.102 218 V HA 0.577 4.698 4.120 0.000 0.000 0.312 218 V C -0.173 175.921 176.094 0.000 0.000 1.135 218 V CA -1.043 61.271 62.300 0.023 0.000 1.022 218 V CB 1.915 33.700 31.823 -0.062 0.000 1.056 218 V HN 0.566 nan 8.190 nan 0.000 0.436 219 S N 1.505 117.191 115.700 -0.022 0.000 2.610 219 S HA 0.546 5.016 4.470 0.000 0.000 0.273 219 S C -1.563 173.010 174.600 -0.044 0.000 1.274 219 S CA -1.042 57.168 58.200 0.017 0.000 1.023 219 S CB 1.332 64.608 63.200 0.127 0.000 0.962 219 S HN 0.768 nan 8.310 nan 0.000 0.523 220 P HA -0.130 nan 4.420 nan 0.000 0.215 220 P C 1.669 178.913 177.300 -0.093 0.000 1.157 220 P CA 1.775 64.838 63.100 -0.062 0.000 0.874 220 P CB -0.127 31.553 31.700 -0.032 0.000 0.790 221 S N -0.967 114.700 115.700 -0.055 0.000 2.419 221 S HA -0.236 4.234 4.470 0.000 0.000 0.235 221 S C 1.978 176.517 174.600 -0.100 0.000 1.019 221 S CA 1.143 59.308 58.200 -0.060 0.000 0.982 221 S CB -1.202 61.988 63.200 -0.016 0.000 0.789 221 S HN 0.254 nan 8.310 nan 0.000 0.490 222 Q N -0.043 119.682 119.800 -0.124 0.000 2.137 222 Q HA 0.163 4.503 4.340 0.000 0.000 0.198 222 Q C 2.124 177.831 176.000 -0.489 0.000 0.960 222 Q CA 0.907 56.584 55.803 -0.211 0.000 0.847 222 Q CB -0.263 28.361 28.738 -0.190 0.000 0.915 222 Q HN 0.432 nan 8.270 nan 0.000 0.448 223 L N 0.390 121.292 121.223 -0.534 0.000 2.109 223 L HA -0.100 4.240 4.340 0.000 0.000 0.207 223 L C 2.068 178.614 176.870 -0.539 0.000 1.086 223 L CA 1.610 55.986 54.840 -0.773 0.000 0.760 223 L CB -0.406 41.387 42.059 -0.445 0.000 0.910 223 L HN 0.035 nan 8.230 nan 0.000 0.437 224 S N -0.824 114.696 115.700 -0.300 0.000 2.368 224 S HA -0.260 4.210 4.470 0.000 0.000 0.225 224 S C 1.896 176.396 174.600 -0.168 0.000 1.030 224 S CA 1.667 59.757 58.200 -0.183 0.000 0.999 224 S CB -0.472 62.656 63.200 -0.120 0.000 0.844 224 S HN 0.431 nan 8.310 nan 0.000 0.459 225 M N 0.837 120.334 119.600 -0.171 0.000 2.346 225 M HA -0.006 4.474 4.480 0.000 0.000 0.263 225 M C 1.095 177.336 176.300 -0.099 0.000 1.064 225 M CA 1.171 56.400 55.300 -0.119 0.000 1.083 225 M CB -0.586 31.953 32.600 -0.102 0.000 1.399 225 M HN 0.158 nan 8.290 nan 0.000 0.435 226 F N -0.008 119.633 119.950 -0.516 0.000 2.186 226 F HA -0.030 4.498 4.527 0.000 0.000 0.299 226 F C 1.885 177.312 175.800 -0.622 0.000 1.090 226 F CA 1.177 58.657 58.000 -0.867 0.000 1.307 226 F CB -0.911 37.195 39.000 -1.489 0.000 1.019 226 F HN 0.131 nan 8.300 nan 0.000 0.489 227 R N -0.783 119.627 120.500 -0.150 0.000 2.340 227 R HA 0.026 4.366 4.340 0.000 0.000 0.215 227 R C 1.377 177.693 176.300 0.026 0.000 1.017 227 R CA 0.530 56.680 56.100 0.083 0.000 1.111 227 R CB -0.563 29.792 30.300 0.092 0.000 1.049 227 R HN 0.085 nan 8.270 nan 0.000 0.490 228 T N 0.352 114.878 114.554 -0.047 0.000 3.037 228 T HA 0.206 4.556 4.350 0.000 0.000 0.251 228 T C 0.741 175.385 174.700 -0.092 0.000 1.079 228 T CA 0.027 62.083 62.100 -0.073 0.000 1.067 228 T CB 0.280 69.084 68.868 -0.106 0.000 0.948 228 T HN 0.066 nan 8.240 nan 0.000 0.496 229 L N 1.731 122.909 121.223 -0.076 0.000 2.472 229 L HA 0.309 4.649 4.340 0.000 0.000 0.260 229 L C -0.469 176.336 176.870 -0.108 0.000 1.209 229 L CA -0.604 54.184 54.840 -0.086 0.000 0.817 229 L CB 0.241 42.298 42.059 -0.003 0.000 1.106 229 L HN 0.057 nan 8.230 nan 0.000 0.479 230 L N 0.160 121.300 121.223 -0.139 0.000 2.333 230 L HA 0.320 4.660 4.340 0.000 0.000 0.263 230 L C 0.241 177.049 176.870 -0.105 0.000 1.014 230 L CA -0.206 54.559 54.840 -0.125 0.000 0.820 230 L CB 1.392 43.416 42.059 -0.058 0.000 1.352 230 L HN 0.341 nan 8.230 nan 0.000 0.421 231 F N -0.664 119.322 119.950 0.060 0.000 2.416 231 F HA 0.034 4.561 4.527 0.000 0.000 0.296 231 F C 1.601 177.441 175.800 0.068 0.000 1.099 231 F CA 0.163 58.194 58.000 0.052 0.000 1.427 231 F CB -0.102 38.923 39.000 0.041 0.000 1.079 231 F HN 0.498 nan 8.300 nan 0.000 0.536 232 S N -0.209 115.650 115.700 0.266 0.000 2.603 232 S HA 0.590 5.061 4.470 0.000 0.000 0.268 232 S C 0.588 175.330 174.600 0.236 0.000 1.317 232 S CA -0.409 57.918 58.200 0.211 0.000 1.012 232 S CB 1.199 64.511 63.200 0.188 0.000 0.926 232 S HN 0.189 nan 8.310 nan 0.000 0.539 233 G N 0.553 109.453 108.800 0.167 0.000 2.510 233 G HA2 0.462 4.422 3.960 0.000 0.000 0.280 233 G HA3 0.462 4.422 3.960 0.000 0.000 0.280 233 G C -0.490 174.397 174.900 -0.022 0.000 1.386 233 G CA -1.308 43.859 45.100 0.111 0.000 1.047 233 G HN 0.791 nan 8.290 nan 0.000 0.527 234 R N -0.840 119.486 120.500 -0.290 0.000 2.438 234 R HA 0.441 4.782 4.340 0.000 0.000 0.287 234 R C 1.180 177.357 176.300 -0.205 0.000 1.077 234 R CA 0.694 56.461 56.100 -0.555 0.000 1.034 234 R CB 0.875 30.903 30.300 -0.453 0.000 0.993 234 R HN 1.005 nan 8.270 nan 0.000 0.459 235 G N 1.355 110.072 108.800 -0.138 0.000 2.284 235 G HA2 -0.322 3.638 3.960 0.000 0.000 0.247 235 G HA3 -0.322 3.638 3.960 0.000 0.000 0.247 235 G C 0.151 175.050 174.900 -0.002 0.000 1.012 235 G CA 0.030 45.102 45.100 -0.047 0.000 0.618 235 G HN 0.604 nan 8.290 nan 0.000 0.521 236 E N 1.520 121.728 120.200 0.014 0.000 2.374 236 E HA 0.423 4.773 4.350 0.000 0.000 0.260 236 E C 0.328 176.971 176.600 0.072 0.000 1.101 236 E CA -0.228 56.200 56.400 0.046 0.000 0.907 236 E CB 0.319 30.058 29.700 0.065 0.000 1.014 236 E HN 0.524 nan 8.360 nan 0.000 0.427 237 E N 1.209 121.448 120.200 0.066 0.000 2.481 237 E HA -0.104 4.246 4.350 0.000 0.000 0.263 237 E C -0.360 176.298 176.600 0.095 0.000 0.992 237 E CA 0.233 56.675 56.400 0.070 0.000 0.938 237 E CB 0.108 29.843 29.700 0.059 0.000 0.933 237 E HN 0.332 nan 8.360 nan 0.000 0.453 238 E N 1.685 121.939 120.200 0.091 0.000 2.238 238 E HA -0.061 4.289 4.350 0.000 0.000 0.264 238 E C -0.887 175.774 176.600 0.101 0.000 1.136 238 E CA -0.093 56.364 56.400 0.095 0.000 0.929 238 E CB 0.202 29.945 29.700 0.070 0.000 1.010 238 E HN 0.383 nan 8.360 nan 0.000 0.440 239 D N 4.662 125.141 120.400 0.131 0.000 2.462 239 D HA 0.129 4.770 4.640 0.000 0.000 0.249 239 D C -0.786 175.637 176.300 0.205 0.000 1.117 239 D CA -0.663 53.449 54.000 0.186 0.000 0.900 239 D CB 0.900 41.834 40.800 0.224 0.000 1.039 239 D HN 0.142 nan 8.370 nan 0.000 0.516 240 V N 4.232 124.232 119.914 0.143 0.000 2.644 240 V HA -0.074 4.046 4.120 0.000 0.000 0.305 240 V C 1.238 177.278 176.094 -0.090 0.000 1.053 240 V CA 0.365 62.697 62.300 0.053 0.000 1.186 240 V CB 0.618 32.486 31.823 0.075 0.000 0.895 240 V HN 0.594 nan 8.190 nan 0.000 0.490 241 M N 7.374 126.757 119.600 -0.361 0.000 2.557 241 M HA 0.411 4.892 4.480 0.000 0.000 0.328 241 M C -0.662 175.526 176.300 -0.187 0.000 1.423 241 M CA -0.104 54.687 55.300 -0.849 0.000 1.418 241 M CB -0.135 32.108 32.600 -0.596 0.000 1.381 241 M HN 0.699 nan 8.290 nan 0.000 0.467 242 V N 1.629 121.477 119.914 -0.110 0.000 3.114 242 V HA 0.589 4.709 4.120 0.000 0.000 0.308 242 V C -0.234 175.897 176.094 0.062 0.000 1.168 242 V CA -1.179 61.151 62.300 0.051 0.000 1.015 242 V CB 1.955 33.904 31.823 0.209 0.000 1.050 242 V HN 0.816 nan 8.190 nan 0.000 0.433 243 N N 2.211 120.946 118.700 0.057 0.000 2.738 243 N HA -0.164 4.577 4.740 0.000 0.000 0.249 243 N C 0.014 175.417 175.510 -0.178 0.000 1.047 243 N CA 1.226 54.331 53.050 0.092 0.000 0.707 243 N CB -1.212 37.374 38.487 0.164 0.000 0.937 243 N HN 1.137 nan 8.380 nan 0.000 0.545 244 N N -0.215 118.337 118.700 -0.247 0.000 2.714 244 N HA 0.073 4.813 4.740 0.000 0.000 0.298 244 N C -0.399 175.137 175.510 0.044 0.000 1.298 244 N CA -0.439 52.400 53.050 -0.351 0.000 1.007 244 N CB -0.469 37.436 38.487 -0.969 0.000 1.318 244 N HN 0.475 nan 8.380 nan 0.000 0.516 245 Y N -1.933 118.491 120.300 0.207 0.000 2.509 245 Y HA 0.625 5.175 4.550 0.000 0.000 0.341 245 Y C 0.192 176.205 175.900 0.190 0.000 1.038 245 Y CA -1.690 56.544 58.100 0.223 0.000 1.089 245 Y CB 1.106 39.664 38.460 0.164 0.000 1.241 245 Y HN -0.039 nan 8.280 nan 0.000 0.468 246 R N 3.796 124.467 120.500 0.285 0.000 2.404 246 R HA 0.492 4.832 4.340 0.000 0.000 0.291 246 R C -2.599 173.826 176.300 0.208 0.000 1.025 246 R CA -2.096 54.102 56.100 0.163 0.000 0.991 246 R CB 0.976 31.340 30.300 0.106 0.000 1.053 246 R HN 0.619 nan 8.270 nan 0.000 0.479 247 P HA 0.040 nan 4.420 nan 0.000 0.274 247 P C -0.441 176.872 177.300 0.021 0.000 1.246 247 P CA -0.247 62.927 63.100 0.122 0.000 0.795 247 P CB 0.652 32.399 31.700 0.077 0.000 1.006 248 L N 1.522 122.735 121.223 -0.016 0.000 2.540 248 L HA 0.008 4.348 4.340 0.000 0.000 0.276 248 L C 1.205 178.034 176.870 -0.068 0.000 1.212 248 L CA 0.388 55.184 54.840 -0.073 0.000 0.893 248 L CB -0.344 41.668 42.059 -0.078 0.000 1.138 248 L HN 0.306 nan 8.230 nan 0.000 0.491 249 Q N 4.684 124.429 119.800 -0.092 0.000 2.215 249 Q HA 0.497 4.837 4.340 0.000 0.000 0.256 249 Q C -2.220 173.728 176.000 -0.087 0.000 0.972 249 Q CA -2.009 53.751 55.803 -0.071 0.000 0.889 249 Q CB 1.338 30.041 28.738 -0.059 0.000 1.281 249 Q HN 0.356 nan 8.270 nan 0.000 0.456 250 P HA 0.057 nan 4.420 nan 0.000 0.280 250 P C 0.567 177.817 177.300 -0.083 0.000 1.244 250 P CA -0.368 62.691 63.100 -0.070 0.000 0.784 250 P CB 1.017 32.690 31.700 -0.045 0.000 0.913 251 L N 3.977 125.135 121.223 -0.109 0.000 2.042 251 L HA -0.198 4.143 4.340 0.000 0.000 0.210 251 L C 1.386 178.215 176.870 -0.067 0.000 1.076 251 L CA 1.808 56.570 54.840 -0.130 0.000 0.749 251 L CB -0.656 41.316 42.059 -0.145 0.000 0.893 251 L HN 0.528 nan 8.230 nan 0.000 0.432 252 R N -0.362 120.111 120.500 -0.044 0.000 4.063 252 R HA -0.276 4.064 4.340 0.000 0.000 0.274 252 R C 1.067 177.360 176.300 -0.011 0.000 0.242 252 R CA 1.711 57.799 56.100 -0.019 0.000 0.950 252 R CB -2.348 27.950 30.300 -0.005 0.000 1.029 252 R HN 0.587 nan 8.270 nan 0.000 0.546 253 D N 2.207 122.609 120.400 0.004 0.000 2.363 253 D HA 0.187 4.827 4.640 0.000 0.000 0.214 253 D C 0.143 176.456 176.300 0.022 0.000 1.093 253 D CA -0.147 53.860 54.000 0.012 0.000 0.837 253 D CB 0.072 40.882 40.800 0.017 0.000 0.948 253 D HN 0.182 nan 8.370 nan 0.000 0.507 254 R N 0.972 121.487 120.500 0.025 0.000 2.490 254 R HA 0.247 4.588 4.340 0.000 0.000 0.280 254 R C 0.065 176.391 176.300 0.044 0.000 1.077 254 R CA -0.558 55.573 56.100 0.052 0.000 1.065 254 R CB 0.757 31.106 30.300 0.081 0.000 1.003 254 R HN -0.124 nan 8.270 nan 0.000 0.470 255 K N 3.240 123.683 120.400 0.072 0.000 2.310 255 K HA 0.113 4.433 4.320 0.000 0.000 0.290 255 K C -0.447 176.214 176.600 0.101 0.000 1.077 255 K CA -0.102 56.225 56.287 0.067 0.000 0.922 255 K CB 0.568 33.106 32.500 0.063 0.000 1.057 255 K HN 0.441 nan 8.250 nan 0.000 0.479 256 L N 6.211 127.473 121.223 0.066 0.000 2.328 256 L HA 0.215 4.555 4.340 0.000 0.000 0.280 256 L C -0.010 176.936 176.870 0.126 0.000 1.111 256 L CA -0.231 54.667 54.840 0.096 0.000 0.909 256 L CB -0.013 42.032 42.059 -0.024 0.000 1.277 256 L HN 0.452 nan 8.230 nan 0.000 0.433 257 R N 2.224 122.820 120.500 0.160 0.000 2.490 257 R HA 0.327 4.668 4.340 0.000 0.000 0.278 257 R C 0.124 176.492 176.300 0.114 0.000 1.069 257 R CA -0.207 55.955 56.100 0.103 0.000 1.080 257 R CB 1.394 31.737 30.300 0.072 0.000 1.030 257 R HN 0.683 nan 8.270 nan 0.000 0.491 258 S N -0.686 114.977 115.700 -0.061 0.000 2.566 258 S HA 0.184 4.654 4.470 0.000 0.000 0.298 258 S C 0.562 174.964 174.600 -0.329 0.000 1.083 258 S CA -0.726 57.257 58.200 -0.363 0.000 0.978 258 S CB 1.984 64.657 63.200 -0.878 0.000 1.073 258 S HN 0.623 nan 8.310 nan 0.000 0.491 259 S N 0.616 116.039 115.700 -0.461 0.000 2.556 259 S HA 0.320 4.790 4.470 0.000 0.000 0.216 259 S C 0.050 174.614 174.600 -0.060 0.000 0.970 259 S CA -0.641 57.374 58.200 -0.308 0.000 0.912 259 S CB -0.926 61.758 63.200 -0.860 0.000 0.790 259 S HN 0.832 nan 8.310 nan 0.000 0.504 260 F N -0.096 119.633 119.950 -0.368 0.000 2.577 260 F HA 0.751 5.278 4.527 0.000 0.000 0.318 260 F C 0.157 175.510 175.800 -0.746 0.000 1.065 260 F CA -1.826 55.860 58.000 -0.523 0.000 0.929 260 F CB 0.885 39.645 39.000 -0.399 0.000 1.237 260 F HN -0.284 nan 8.300 nan 0.000 0.468 261 R N 0.000 120.032 120.500 -0.779 0.000 2.786 261 R HA 0.000 4.340 4.340 0.000 0.000 0.208 261 R CA 0.000 55.718 56.100 -0.637 0.000 0.921 261 R CB 0.000 30.034 30.300 -0.444 0.000 0.687 261 R HN 0.000 nan 8.270 nan 0.000 0.535