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 2ocd_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARKHIYIAYT GGTIGXKKSD XXXVPVAGFX EKQLASXPEF HRPEXPLFTI DATA SEQUENCE HEYDPLXDSS DXTPADWQLI ADDIAANYDK YDGFVILHGT DTXAYTASAL DATA SEQUENCE SFXFENLGKP VIVTGSQIPL ADLRSDGQAN LLNALHVAAN YPINEVTLFF DATA SEQUENCE NNRLXRGNRS RKSHADGFSA FSSPNLPPLL EAGINIELST NVKVDEKPSG DATA SEQUENCE EFKVNPITPQ PIGVITXYPG ISHEVIRNTL LQPVNAXILL TFGVGNAPQN DATA SEQUENCE PELLAQLKAA SERGVIVVNL TQCLAGKVNX GGYATGCALA DAGVISGYDX DATA SEQUENCE TPEAALAKLH YLLSQNLSYE EVKAKXQQVL RGEXTL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 R N 1.672 122.164 120.500 -0.014 0.000 2.697 3 R HA 0.163 4.499 4.340 -0.006 0.000 0.265 3 R C 0.280 176.577 176.300 -0.004 0.000 1.009 3 R CA 0.202 56.295 56.100 -0.011 0.000 1.099 3 R CB 0.510 30.800 30.300 -0.017 0.000 0.965 3 R HN 0.613 nan 8.270 nan 0.000 0.428 4 K N 1.618 122.019 120.400 0.001 0.000 2.120 4 K HA 0.118 4.434 4.320 -0.006 0.000 0.245 4 K C -0.300 176.341 176.600 0.069 0.000 1.024 4 K CA -0.200 56.100 56.287 0.022 0.000 0.906 4 K CB 0.728 33.227 32.500 -0.002 0.000 1.051 4 K HN 0.621 nan 8.250 nan 0.000 0.491 5 H N 0.461 119.546 119.070 0.025 0.000 2.924 5 H HA 0.302 4.854 4.556 -0.006 0.000 0.333 5 H C -0.963 174.455 175.328 0.149 0.000 0.979 5 H CA -0.630 55.484 56.048 0.111 0.000 1.326 5 H CB 0.687 30.514 29.762 0.108 0.000 1.600 5 H HN 0.236 nan 8.280 nan 0.000 0.520 6 I N 4.696 125.497 120.570 0.386 0.000 2.460 6 I HA 0.089 4.256 4.170 -0.006 0.000 0.298 6 I C -0.570 175.596 176.117 0.082 0.000 0.989 6 I CA -0.746 60.623 61.300 0.114 0.000 1.173 6 I CB 1.145 39.172 38.000 0.045 0.000 1.338 6 I HN 0.615 nan 8.210 nan 0.000 0.456 7 Y N 6.488 126.513 120.300 -0.459 0.000 2.326 7 Y HA 0.565 5.111 4.550 -0.006 0.000 0.337 7 Y C -0.463 175.372 175.900 -0.108 0.000 1.023 7 Y CA -0.439 57.324 58.100 -0.561 0.000 1.143 7 Y CB 1.004 38.844 38.460 -1.033 0.000 1.183 7 Y HN 0.401 nan 8.280 nan 0.000 0.485 8 I N 6.571 126.890 120.570 -0.419 0.000 2.339 8 I HA 0.488 4.654 4.170 -0.006 0.000 0.290 8 I C -0.357 175.507 176.117 -0.421 0.000 0.994 8 I CA -0.840 60.295 61.300 -0.276 0.000 1.191 8 I CB 1.425 39.327 38.000 -0.164 0.000 1.343 8 I HN 0.793 nan 8.210 nan 0.000 0.458 9 A N 6.521 129.239 122.820 -0.171 0.000 2.280 9 A HA 0.318 4.634 4.320 -0.006 0.000 0.320 9 A C -0.910 176.670 177.584 -0.006 0.000 1.366 9 A CA -0.313 51.729 52.037 0.009 0.000 0.938 9 A CB 0.045 19.210 19.000 0.275 0.000 1.157 9 A HN 0.601 nan 8.150 nan 0.000 0.536 10 Y N 4.111 124.329 120.300 -0.137 0.000 2.600 10 Y HA 0.282 4.828 4.550 -0.006 0.000 0.351 10 Y C 1.499 177.215 175.900 -0.307 0.000 1.042 10 Y CA -0.143 57.857 58.100 -0.166 0.000 1.333 10 Y CB 0.310 38.713 38.460 -0.094 0.000 1.172 10 Y HN 0.708 nan 8.280 nan 0.000 0.517 11 T N 0.957 115.157 114.554 -0.590 0.000 3.014 11 T HA 0.502 4.848 4.350 -0.006 0.000 0.263 11 T C 0.824 175.109 174.700 -0.692 0.000 1.078 11 T CA 0.624 62.178 62.100 -0.911 0.000 1.135 11 T CB -0.185 68.242 68.868 -0.734 0.000 0.895 11 T HN 0.912 nan 8.240 nan 0.000 0.480 12 G N -1.279 107.071 108.800 -0.750 0.000 2.341 12 G HA2 0.523 4.479 3.960 -0.006 0.000 0.293 12 G HA3 0.523 4.479 3.960 -0.006 0.000 0.293 12 G C -0.237 174.582 174.900 -0.134 0.000 1.298 12 G CA -0.207 44.556 45.100 -0.561 0.000 0.868 12 G HN 1.524 nan 8.290 nan 0.000 0.540 13 G N -2.259 106.532 108.800 -0.015 0.000 2.650 13 G HA2 0.338 4.294 3.960 -0.006 0.000 0.686 13 G HA3 0.338 4.294 3.960 -0.006 0.000 0.686 13 G C 0.859 175.873 174.900 0.189 0.000 1.205 13 G CA 0.455 45.622 45.100 0.110 0.000 0.781 13 G HN 1.816 nan 8.290 nan 0.000 0.648 14 T N 1.058 115.697 114.554 0.141 0.000 2.755 14 T HA -0.296 4.051 4.350 -0.006 0.000 0.266 14 T C 2.454 177.218 174.700 0.106 0.000 1.041 14 T CA 1.980 64.151 62.100 0.119 0.000 1.147 14 T CB -0.201 68.734 68.868 0.111 0.000 0.847 14 T HN 0.809 nan 8.240 nan 0.000 0.478 15 I N 0.553 121.192 120.570 0.116 0.000 2.335 15 I HA -0.035 4.131 4.170 -0.006 0.000 0.251 15 I C 1.303 177.368 176.117 -0.088 0.000 1.129 15 I CA 0.898 62.213 61.300 0.025 0.000 1.402 15 I CB -0.315 37.696 38.000 0.019 0.000 1.069 15 I HN 0.295 nan 8.210 nan 0.000 0.424 19 K N 0.533 120.941 120.400 0.014 0.000 2.154 19 K HA 0.642 4.959 4.320 -0.006 0.000 0.264 19 K C 0.082 176.689 176.600 0.012 0.000 1.008 19 K CA -0.414 55.881 56.287 0.015 0.000 0.937 19 K CB 1.180 33.689 32.500 0.015 0.000 1.002 19 K HN 0.607 nan 8.250 nan 0.000 0.469 20 S N 0.253 115.960 115.700 0.012 0.000 2.776 20 S HA 0.315 4.782 4.470 -0.006 0.000 0.292 20 S C -0.942 173.663 174.600 0.009 0.000 1.187 20 S CA -1.045 57.161 58.200 0.009 0.000 0.834 20 S CB 0.882 64.087 63.200 0.008 0.000 1.199 20 S HN 0.631 nan 8.310 nan 0.000 0.514 26 P HA 0.402 nan 4.420 nan 0.000 0.264 26 P C -0.084 177.226 177.300 0.016 0.000 1.193 26 P CA 0.597 63.703 63.100 0.010 0.000 0.763 26 P CB 0.519 32.220 31.700 0.003 0.000 0.810 27 V N 0.595 120.517 119.914 0.013 0.000 2.953 27 V HA 0.388 4.504 4.120 -0.006 0.000 0.304 27 V C 0.121 176.210 176.094 -0.008 0.000 1.138 27 V CA -0.392 61.916 62.300 0.014 0.000 1.266 27 V CB -0.497 31.320 31.823 -0.010 0.000 0.923 27 V HN 0.718 nan 8.190 nan 0.000 0.505 28 A N 3.476 126.291 122.820 -0.009 0.000 2.465 28 A HA 0.769 5.085 4.320 -0.006 0.000 0.292 28 A C 0.064 177.587 177.584 -0.101 0.000 1.041 28 A CA -0.147 51.860 52.037 -0.049 0.000 0.718 28 A CB 1.079 20.067 19.000 -0.021 0.000 1.266 28 A HN 1.963 nan 8.150 nan 0.000 0.403 29 G N 1.388 110.032 108.800 -0.260 0.000 2.361 29 G HA2 0.574 4.531 3.960 -0.006 0.000 0.260 29 G HA3 0.574 4.531 3.960 -0.006 0.000 0.260 29 G C 0.085 174.608 174.900 -0.628 0.000 1.261 29 G CA 0.401 45.133 45.100 -0.614 0.000 0.897 29 G HN 1.373 nan 8.290 nan 0.000 0.499 33 K N 1.489 121.896 120.400 0.013 0.000 2.025 33 K HA -0.070 4.247 4.320 -0.006 0.000 0.207 33 K C 2.168 178.808 176.600 0.066 0.000 1.049 33 K CA 1.685 58.013 56.287 0.069 0.000 0.933 33 K CB -0.086 32.497 32.500 0.137 0.000 0.714 33 K HN 0.027 nan 8.250 nan 0.000 0.438 34 Q N 0.891 120.737 119.800 0.075 0.000 2.077 34 Q HA -0.223 4.114 4.340 -0.006 0.000 0.206 34 Q C 2.030 178.055 176.000 0.041 0.000 0.989 34 Q CA 1.521 57.362 55.803 0.063 0.000 0.853 34 Q CB -0.049 28.731 28.738 0.069 0.000 0.907 34 Q HN 0.152 nan 8.270 nan 0.000 0.418 35 L N 0.376 121.599 121.223 0.001 0.000 1.994 35 L HA -0.120 4.216 4.340 -0.006 0.000 0.208 35 L C 2.239 179.089 176.870 -0.034 0.000 1.071 35 L CA 1.759 56.585 54.840 -0.024 0.000 0.745 35 L CB -0.935 41.081 42.059 -0.072 0.000 0.892 35 L HN 0.256 nan 8.230 nan 0.000 0.431 36 A N -1.172 121.592 122.820 -0.094 0.000 2.310 36 A HA -0.046 4.271 4.320 -0.006 0.000 0.206 36 A C 1.266 178.986 177.584 0.226 0.000 1.253 36 A CA 0.791 52.754 52.037 -0.123 0.000 0.768 36 A CB -0.863 17.979 19.000 -0.263 0.000 0.755 36 A HN 0.408 nan 8.150 nan 0.000 0.505 40 E N 0.204 120.439 120.200 0.058 0.000 2.187 40 E HA -0.137 4.209 4.350 -0.006 0.000 0.199 40 E C 0.968 177.423 176.600 -0.241 0.000 1.004 40 E CA 1.291 57.613 56.400 -0.130 0.000 0.813 40 E CB -0.604 28.931 29.700 -0.275 0.000 0.736 40 E HN 0.416 nan 8.360 nan 0.000 0.468 41 F N -0.363 119.532 119.950 -0.091 0.000 2.797 41 F HA 0.069 4.592 4.527 -0.006 0.000 0.302 41 F C 0.618 176.293 175.800 -0.208 0.000 1.130 41 F CA 0.498 58.386 58.000 -0.186 0.000 1.387 41 F CB 0.361 39.177 39.000 -0.307 0.000 1.107 41 F HN 0.012 nan 8.300 nan 0.000 0.577 42 H N 1.227 120.439 119.070 0.237 0.000 2.569 42 H HA 0.436 4.989 4.556 -0.006 0.000 0.247 42 H C -0.437 174.930 175.328 0.064 0.000 1.346 42 H CA -0.305 55.832 56.048 0.148 0.000 1.502 42 H CB 0.301 30.134 29.762 0.118 0.000 1.512 42 H HN 0.246 nan 8.280 nan 0.000 0.502 43 R N -0.002 120.573 120.500 0.125 0.000 2.680 43 R HA 0.384 4.720 4.340 -0.006 0.000 0.269 43 R C -2.689 173.635 176.300 0.039 0.000 1.026 43 R CA -1.728 54.408 56.100 0.060 0.000 0.889 43 R CB 1.050 31.360 30.300 0.017 0.000 1.241 43 R HN -0.107 nan 8.270 nan 0.000 0.463 44 P HA -0.229 nan 4.420 nan 0.000 0.217 44 P C -0.301 177.008 177.300 0.014 0.000 1.148 44 P CA 1.466 64.574 63.100 0.014 0.000 0.828 44 P CB 0.154 31.857 31.700 0.005 0.000 0.783 48 L N 1.096 122.283 121.223 -0.060 0.000 2.492 48 L HA 0.337 4.674 4.340 -0.006 0.000 0.280 48 L C 0.356 177.150 176.870 -0.127 0.000 1.240 48 L CA 0.289 54.967 54.840 -0.270 0.000 0.831 48 L CB -0.253 41.413 42.059 -0.656 0.000 1.100 48 L HN 0.517 nan 8.230 nan 0.000 0.505 49 F N -1.297 118.565 119.950 -0.146 0.000 2.628 49 F HA 0.558 5.081 4.527 -0.005 0.000 0.309 49 F C -0.797 175.129 175.800 0.209 0.000 1.108 49 F CA -0.784 57.262 58.000 0.076 0.000 0.971 49 F CB 1.400 40.417 39.000 0.029 0.000 1.279 49 F HN 0.153 nan 8.300 nan 0.000 0.441 50 T N 4.796 119.655 114.554 0.509 0.000 2.807 50 T HA 0.560 4.906 4.350 -0.006 0.000 0.279 50 T C -0.858 173.951 174.700 0.182 0.000 0.993 50 T CA -0.442 61.880 62.100 0.370 0.000 0.970 50 T CB 1.611 70.774 68.868 0.492 0.000 0.950 50 T HN 0.804 nan 8.240 nan 0.000 0.441 51 I N 2.974 123.657 120.570 0.189 0.000 2.377 51 I HA 0.485 4.651 4.170 -0.006 0.000 0.293 51 I C -0.880 175.310 176.117 0.121 0.000 0.987 51 I CA -0.841 60.498 61.300 0.065 0.000 1.185 51 I CB 0.995 39.061 38.000 0.111 0.000 1.341 51 I HN 0.688 nan 8.210 nan 0.000 0.455 52 H N 6.441 125.483 119.070 -0.046 0.000 2.511 52 H HA 0.365 4.918 4.556 -0.006 0.000 0.328 52 H C -0.976 174.496 175.328 0.240 0.000 1.044 52 H CA -0.550 55.574 56.048 0.125 0.000 1.212 52 H CB 1.133 31.014 29.762 0.198 0.000 1.428 52 H HN 0.640 nan 8.280 nan 0.000 0.483 53 E N 4.851 124.987 120.200 -0.107 0.000 2.259 53 E HA 0.130 4.476 4.350 -0.006 0.000 0.281 53 E C -0.752 175.665 176.600 -0.305 0.000 1.027 53 E CA -0.711 55.669 56.400 -0.033 0.000 0.838 53 E CB 0.538 30.369 29.700 0.218 0.000 1.066 53 E HN 0.503 nan 8.360 nan 0.000 0.401 54 Y N 2.521 122.585 120.300 -0.394 0.000 2.397 54 Y HA 0.204 4.750 4.550 -0.006 0.000 0.335 54 Y C 0.150 175.958 175.900 -0.153 0.000 1.213 54 Y CA -0.380 57.559 58.100 -0.268 0.000 1.391 54 Y CB 0.939 39.306 38.460 -0.155 0.000 1.293 54 Y HN 0.517 nan 8.280 nan 0.000 0.557 55 D N 3.385 123.806 120.400 0.035 0.000 2.323 55 D HA 0.298 4.935 4.640 -0.006 0.000 0.242 55 D C -2.733 173.586 176.300 0.032 0.000 1.347 55 D CA -1.311 52.711 54.000 0.037 0.000 0.988 55 D CB 0.606 41.450 40.800 0.074 0.000 1.314 55 D HN 0.320 nan 8.370 nan 0.000 0.564 56 P HA 0.425 nan 4.420 nan 0.000 0.282 56 P C -0.213 177.094 177.300 0.013 0.000 1.259 56 P CA -0.822 62.283 63.100 0.008 0.000 0.826 56 P CB 1.148 32.848 31.700 -0.000 0.000 1.064 60 S N 1.854 117.523 115.700 -0.051 0.000 2.383 60 S HA -0.202 4.264 4.470 -0.006 0.000 0.229 60 S C 1.750 176.382 174.600 0.052 0.000 1.030 60 S CA 1.787 59.997 58.200 0.017 0.000 1.002 60 S CB -0.413 62.866 63.200 0.132 0.000 0.829 60 S HN 0.480 nan 8.310 nan 0.000 0.467 61 S N 1.348 117.061 115.700 0.023 0.000 2.453 61 S HA 0.061 4.528 4.470 -0.006 0.000 0.231 61 S C 0.329 174.911 174.600 -0.029 0.000 1.005 61 S CA 0.278 58.481 58.200 0.004 0.000 0.949 61 S CB -0.415 62.787 63.200 0.003 0.000 0.774 61 S HN 0.465 nan 8.310 nan 0.000 0.510 65 P HA 0.044 nan 4.420 nan 0.000 0.220 65 P C 1.315 178.465 177.300 -0.250 0.000 1.148 65 P CA 1.184 63.751 63.100 -0.888 0.000 0.803 65 P CB 0.007 31.390 31.700 -0.529 0.000 0.782 66 A N 0.462 123.174 122.820 -0.180 0.000 1.927 66 A HA -0.277 4.039 4.320 -0.006 0.000 0.220 66 A C 2.049 179.633 177.584 0.000 0.000 1.185 66 A CA 2.244 54.249 52.037 -0.053 0.000 0.639 66 A CB -1.479 17.489 19.000 -0.053 0.000 0.820 66 A HN 0.141 nan 8.150 nan 0.000 0.451 67 D N -1.371 118.997 120.400 -0.054 0.000 2.144 67 D HA -0.162 4.474 4.640 -0.006 0.000 0.199 67 D C 1.727 178.175 176.300 0.246 0.000 0.984 67 D CA 1.050 55.090 54.000 0.066 0.000 0.834 67 D CB -0.292 40.517 40.800 0.014 0.000 0.955 67 D HN 0.691 nan 8.370 nan 0.000 0.465 68 W N 1.499 122.835 121.300 0.060 0.000 2.355 68 W HA -0.112 4.544 4.660 -0.007 0.000 0.309 68 W C 2.563 179.116 176.519 0.058 0.000 1.206 68 W CA 0.285 57.662 57.345 0.053 0.000 1.284 68 W CB -1.305 28.164 29.460 0.015 0.000 1.145 68 W HN 0.068 nan 8.180 nan 0.000 0.502 69 Q N 0.424 120.397 119.800 0.289 0.000 2.061 69 Q HA -0.155 4.182 4.340 -0.006 0.000 0.204 69 Q C 2.311 178.419 176.000 0.179 0.000 0.984 69 Q CA 1.919 57.836 55.803 0.190 0.000 0.846 69 Q CB -0.878 27.941 28.738 0.136 0.000 0.902 69 Q HN 0.283 nan 8.270 nan 0.000 0.421 70 L N -0.344 120.987 121.223 0.180 0.000 1.990 70 L HA -0.253 4.084 4.340 -0.006 0.000 0.213 70 L C 2.405 179.434 176.870 0.264 0.000 1.072 70 L CA 1.594 56.542 54.840 0.181 0.000 0.755 70 L CB -0.764 41.403 42.059 0.179 0.000 0.889 70 L HN 0.299 nan 8.230 nan 0.000 0.432 71 I N -0.038 120.739 120.570 0.346 0.000 2.142 71 I HA -0.282 3.885 4.170 -0.006 0.000 0.240 71 I C 2.904 179.220 176.117 0.331 0.000 1.078 71 I CA 1.228 62.768 61.300 0.400 0.000 1.343 71 I CB -0.613 37.588 38.000 0.336 0.000 1.046 71 I HN 0.211 nan 8.210 nan 0.000 0.405 72 A N 0.799 123.776 122.820 0.261 0.000 1.892 72 A HA -0.275 4.042 4.320 -0.006 0.000 0.218 72 A C 1.963 179.729 177.584 0.303 0.000 1.188 72 A CA 2.359 54.576 52.037 0.300 0.000 0.631 72 A CB -0.734 18.335 19.000 0.116 0.000 0.822 72 A HN 0.389 nan 8.150 nan 0.000 0.447 73 D N -0.511 120.015 120.400 0.210 0.000 2.178 73 D HA -0.121 4.515 4.640 -0.006 0.000 0.201 73 D C 1.585 177.968 176.300 0.137 0.000 0.980 73 D CA 1.520 55.614 54.000 0.156 0.000 0.842 73 D CB -0.343 40.525 40.800 0.112 0.000 0.948 73 D HN 0.566 nan 8.370 nan 0.000 0.472 74 D N 0.271 120.771 120.400 0.168 0.000 2.091 74 D HA -0.117 4.519 4.640 -0.006 0.000 0.199 74 D C 2.115 178.459 176.300 0.073 0.000 0.980 74 D CA 0.456 54.542 54.000 0.143 0.000 0.831 74 D CB -0.055 40.913 40.800 0.280 0.000 0.987 74 D HN -0.070 nan 8.370 nan 0.000 0.460 75 I N 1.481 122.115 120.570 0.107 0.000 2.113 75 I HA -0.294 3.872 4.170 -0.006 0.000 0.242 75 I C 2.589 178.630 176.117 -0.126 0.000 1.064 75 I CA 1.452 62.670 61.300 -0.135 0.000 1.320 75 I CB -1.664 36.274 38.000 -0.103 0.000 1.028 75 I HN 0.074 nan 8.210 nan 0.000 0.406 76 A N 0.872 123.753 122.820 0.101 0.000 1.892 76 A HA -0.224 4.092 4.320 -0.006 0.000 0.218 76 A C 2.549 180.215 177.584 0.136 0.000 1.188 76 A CA 2.659 54.822 52.037 0.211 0.000 0.631 76 A CB -0.970 18.160 19.000 0.216 0.000 0.822 76 A HN 0.478 nan 8.150 nan 0.000 0.447 77 A N -0.457 122.406 122.820 0.072 0.000 1.972 77 A HA -0.161 4.155 4.320 -0.006 0.000 0.219 77 A C 1.719 179.320 177.584 0.029 0.000 1.169 77 A CA 1.796 53.859 52.037 0.044 0.000 0.635 77 A CB -0.585 18.425 19.000 0.017 0.000 0.810 77 A HN 0.679 nan 8.150 nan 0.000 0.446 78 N N -2.483 116.205 118.700 -0.021 0.000 2.236 78 N HA 0.115 4.852 4.740 -0.006 0.000 0.196 78 N C 1.029 176.650 175.510 0.185 0.000 1.114 78 N CA -0.076 52.987 53.050 0.021 0.000 0.859 78 N CB -0.090 38.216 38.487 -0.301 0.000 0.982 78 N HN 0.523 nan 8.380 nan 0.000 0.493 79 Y N 1.623 121.892 120.300 -0.051 0.000 2.151 79 Y HA -0.258 4.288 4.550 -0.006 0.000 0.284 79 Y C 1.348 177.281 175.900 0.055 0.000 1.166 79 Y CA 1.748 59.787 58.100 -0.102 0.000 1.163 79 Y CB 0.117 38.365 38.460 -0.353 0.000 0.974 79 Y HN 0.145 nan 8.280 nan 0.000 0.511 80 D N -0.880 119.558 120.400 0.062 0.000 2.333 80 D HA -0.062 4.574 4.640 -0.006 0.000 0.208 80 D C 1.646 177.877 176.300 -0.114 0.000 0.984 80 D CA 0.462 54.437 54.000 -0.043 0.000 0.873 80 D CB 0.029 40.851 40.800 0.037 0.000 0.935 80 D HN 0.401 nan 8.370 nan 0.000 0.521 81 K N 0.098 120.421 120.400 -0.128 0.000 2.442 81 K HA -0.033 4.283 4.320 -0.006 0.000 0.198 81 K C 0.126 176.313 176.600 -0.690 0.000 1.042 81 K CA 0.626 56.660 56.287 -0.421 0.000 0.958 81 K CB 0.311 32.485 32.500 -0.543 0.000 0.766 81 K HN 0.259 nan 8.250 nan 0.000 0.474 82 Y N -0.900 119.265 120.300 -0.225 0.000 2.644 82 Y HA 0.156 4.703 4.550 -0.005 0.000 0.338 82 Y C 0.558 176.229 175.900 -0.382 0.000 1.119 82 Y CA -1.120 56.788 58.100 -0.320 0.000 1.060 82 Y CB 1.267 39.469 38.460 -0.430 0.000 1.294 82 Y HN -0.177 nan 8.280 nan 0.000 0.472 83 D N -0.002 120.301 120.400 -0.162 0.000 2.349 83 D HA 0.324 4.961 4.640 -0.006 0.000 0.214 83 D C 0.482 176.604 176.300 -0.297 0.000 1.063 83 D CA 0.659 54.540 54.000 -0.199 0.000 0.847 83 D CB 1.185 41.928 40.800 -0.095 0.000 0.933 83 D HN 0.692 nan 8.370 nan 0.000 0.513 84 G N -0.046 108.405 108.800 -0.581 0.000 2.441 84 G HA2 0.478 4.435 3.960 -0.006 0.000 0.294 84 G HA3 0.478 4.435 3.960 -0.006 0.000 0.294 84 G C -2.020 172.244 174.900 -1.060 0.000 1.393 84 G CA -0.898 43.853 45.100 -0.581 0.000 0.796 84 G HN -0.018 nan 8.290 nan 0.000 0.494 85 F N -0.735 119.223 119.950 0.014 0.000 2.588 85 F HA 0.596 5.119 4.527 -0.006 0.000 0.314 85 F C -0.234 175.602 175.800 0.060 0.000 1.134 85 F CA -0.889 57.151 58.000 0.067 0.000 0.961 85 F CB 2.685 41.734 39.000 0.082 0.000 1.239 85 F HN 0.331 nan 8.300 nan 0.000 0.448 86 V N 4.394 124.427 119.914 0.198 0.000 2.448 86 V HA 0.479 4.596 4.120 -0.006 0.000 0.295 86 V C -0.306 175.869 176.094 0.134 0.000 1.025 86 V CA -0.646 61.728 62.300 0.123 0.000 0.859 86 V CB 1.954 33.799 31.823 0.036 0.000 0.988 86 V HN 0.585 nan 8.190 nan 0.000 0.431 87 I N 5.867 126.522 120.570 0.142 0.000 2.328 87 I HA 0.362 4.528 4.170 -0.006 0.000 0.287 87 I C -0.243 175.949 176.117 0.125 0.000 1.012 87 I CA -0.213 61.168 61.300 0.135 0.000 1.195 87 I CB 1.161 39.257 38.000 0.160 0.000 1.350 87 I HN 0.371 nan 8.210 nan 0.000 0.464 88 L N 6.509 127.801 121.223 0.115 0.000 2.349 88 L HA 0.421 4.758 4.340 -0.006 0.000 0.275 88 L C -0.087 176.899 176.870 0.193 0.000 1.115 88 L CA -0.089 54.854 54.840 0.172 0.000 0.820 88 L CB 0.416 42.598 42.059 0.204 0.000 1.135 88 L HN 0.579 nan 8.230 nan 0.000 0.445 89 H N 1.589 120.715 119.070 0.094 0.000 3.079 89 H HA 0.305 4.856 4.556 -0.008 0.000 0.356 89 H C -0.640 174.740 175.328 0.087 0.000 1.221 89 H CA -0.438 55.638 56.048 0.048 0.000 1.185 89 H CB 2.178 31.957 29.762 0.027 0.000 1.882 89 H HN 0.659 nan 8.280 nan 0.000 0.543 90 G N 0.701 109.613 108.800 0.186 0.000 2.527 90 G HA2 0.195 4.151 3.960 -0.006 0.000 0.248 90 G HA3 0.195 4.151 3.960 -0.006 0.000 0.248 90 G C 1.111 176.239 174.900 0.379 0.000 1.231 90 G CA 0.275 45.516 45.100 0.236 0.000 0.838 90 G HN 0.673 nan 8.290 nan 0.000 0.570 91 T N -1.145 113.554 114.554 0.242 0.000 2.951 91 T HA -0.091 4.255 4.350 -0.006 0.000 0.268 91 T C 1.500 176.334 174.700 0.223 0.000 1.073 91 T CA 1.442 63.678 62.100 0.227 0.000 1.134 91 T CB -0.089 68.855 68.868 0.127 0.000 0.884 91 T HN 0.347 nan 8.240 nan 0.000 0.479 92 D N 2.404 122.908 120.400 0.173 0.000 2.158 92 D HA -0.029 4.607 4.640 -0.006 0.000 0.197 92 D C 1.534 177.963 176.300 0.216 0.000 0.995 92 D CA 1.801 55.885 54.000 0.140 0.000 0.846 92 D CB -0.320 40.540 40.800 0.101 0.000 0.941 92 D HN 0.735 nan 8.370 nan 0.000 0.456 96 Y N 1.345 121.627 120.300 -0.030 0.000 2.220 96 Y HA -0.095 4.452 4.550 -0.004 0.000 0.291 96 Y C 2.870 178.614 175.900 -0.260 0.000 1.129 96 Y CA 2.351 60.434 58.100 -0.028 0.000 1.161 96 Y CB -0.446 38.133 38.460 0.199 0.000 0.997 96 Y HN 0.310 nan 8.280 nan 0.000 0.522 97 T N -0.119 114.415 114.554 -0.035 0.000 2.708 97 T HA -0.237 4.110 4.350 -0.006 0.000 0.266 97 T C 2.203 176.657 174.700 -0.410 0.000 1.037 97 T CA 1.446 63.363 62.100 -0.305 0.000 1.146 97 T CB -0.602 68.229 68.868 -0.062 0.000 0.865 97 T HN 0.450 nan 8.240 nan 0.000 0.435 98 A N 0.948 123.586 122.820 -0.303 0.000 1.930 98 A HA -0.054 4.263 4.320 -0.006 0.000 0.217 98 A C 2.604 180.018 177.584 -0.284 0.000 1.175 98 A CA 1.814 53.697 52.037 -0.257 0.000 0.627 98 A CB -0.752 18.112 19.000 -0.227 0.000 0.815 98 A HN 0.425 nan 8.150 nan 0.000 0.443 99 S N -0.097 115.433 115.700 -0.283 0.000 2.343 99 S HA -0.054 4.413 4.470 -0.006 0.000 0.219 99 S C 2.408 176.842 174.600 -0.276 0.000 1.033 99 S CA 1.267 59.322 58.200 -0.240 0.000 1.014 99 S CB -0.632 62.480 63.200 -0.147 0.000 0.915 99 S HN 0.829 nan 8.310 nan 0.000 0.435 100 A N 1.671 124.194 122.820 -0.495 0.000 1.896 100 A HA -0.176 4.141 4.320 -0.006 0.000 0.220 100 A C 2.140 179.451 177.584 -0.455 0.000 1.206 100 A CA 1.791 53.437 52.037 -0.651 0.000 0.647 100 A CB -1.078 16.886 19.000 -1.727 0.000 0.828 100 A HN 0.478 nan 8.150 nan 0.000 0.455 101 L N 0.428 121.326 121.223 -0.541 0.000 2.131 101 L HA -0.185 4.151 4.340 -0.006 0.000 0.210 101 L C 3.001 179.519 176.870 -0.587 0.000 1.092 101 L CA 1.422 55.878 54.840 -0.641 0.000 0.759 101 L CB -0.570 41.175 42.059 -0.524 0.000 0.903 101 L HN 0.671 nan 8.230 nan 0.000 0.435 102 S N -0.007 115.416 115.700 -0.460 0.000 2.370 102 S HA -0.129 4.337 4.470 -0.006 0.000 0.226 102 S C 0.890 175.101 174.600 -0.648 0.000 1.033 102 S CA 0.481 58.377 58.200 -0.507 0.000 1.011 102 S CB -0.627 62.181 63.200 -0.654 0.000 0.852 102 S HN 0.129 nan 8.310 nan 0.000 0.457 106 E N 2.978 123.179 120.200 0.002 0.000 2.224 106 E HA 0.538 4.884 4.350 -0.006 0.000 0.265 106 E C -0.479 176.114 176.600 -0.011 0.000 0.878 106 E CA -0.475 55.905 56.400 -0.034 0.000 0.759 106 E CB 0.859 30.519 29.700 -0.066 0.000 1.164 106 E HN 0.554 nan 8.360 nan 0.000 0.414 107 N N 2.758 121.489 118.700 0.053 0.000 2.758 107 N HA -0.206 4.531 4.740 -0.006 0.000 0.248 107 N C -0.728 174.900 175.510 0.197 0.000 1.076 107 N CA 0.480 53.587 53.050 0.094 0.000 0.696 107 N CB -1.325 37.201 38.487 0.065 0.000 0.979 107 N HN 0.543 nan 8.380 nan 0.000 0.550 108 L N 0.534 121.891 121.223 0.224 0.000 2.534 108 L HA 0.324 4.660 4.340 -0.006 0.000 0.271 108 L C 1.391 178.358 176.870 0.162 0.000 1.178 108 L CA 0.900 55.881 54.840 0.234 0.000 0.907 108 L CB 0.404 42.562 42.059 0.165 0.000 1.164 108 L HN 0.307 nan 8.230 nan 0.000 0.482 109 G N 4.982 113.901 108.800 0.199 0.000 3.805 109 G HA2 0.249 4.205 3.960 -0.006 0.000 0.290 109 G HA3 0.249 4.205 3.960 -0.006 0.000 0.290 109 G C 0.054 174.995 174.900 0.068 0.000 1.077 109 G CA -0.296 44.884 45.100 0.134 0.000 0.852 109 G HN 0.536 nan 8.290 nan 0.000 0.531 110 K N 0.373 120.810 120.400 0.062 0.000 2.542 110 K HA 0.339 4.655 4.320 -0.006 0.000 0.259 110 K C -3.150 173.497 176.600 0.078 0.000 0.932 110 K CA -1.779 54.520 56.287 0.021 0.000 0.820 110 K CB 3.183 35.648 32.500 -0.058 0.000 1.345 110 K HN -0.180 nan 8.250 nan 0.000 0.432 111 P HA 0.081 nan 4.420 nan 0.000 0.271 111 P C -1.015 176.386 177.300 0.167 0.000 1.216 111 P CA -0.388 62.760 63.100 0.079 0.000 0.771 111 P CB 0.614 32.331 31.700 0.028 0.000 0.864 112 V N 5.353 125.357 119.914 0.149 0.000 2.409 112 V HA 0.399 4.515 4.120 -0.006 0.000 0.290 112 V C 0.037 176.208 176.094 0.129 0.000 1.017 112 V CA -0.328 62.086 62.300 0.191 0.000 0.841 112 V CB 1.327 33.270 31.823 0.199 0.000 1.003 112 V HN 0.395 nan 8.190 nan 0.000 0.426 113 I N 5.029 125.671 120.570 0.119 0.000 2.382 113 I HA 0.430 4.596 4.170 -0.006 0.000 0.286 113 I C -0.381 175.790 176.117 0.089 0.000 1.002 113 I CA -0.852 60.496 61.300 0.079 0.000 1.135 113 I CB 2.022 40.047 38.000 0.042 0.000 1.288 113 I HN 0.278 nan 8.210 nan 0.000 0.448 114 V N 5.397 125.344 119.914 0.056 0.000 2.461 114 V HA 0.465 4.581 4.120 -0.006 0.000 0.275 114 V C 0.299 176.422 176.094 0.049 0.000 1.047 114 V CA 0.105 62.423 62.300 0.031 0.000 0.955 114 V CB 1.299 33.078 31.823 -0.073 0.000 0.988 114 V HN 0.853 nan 8.190 nan 0.000 0.471 115 T N 2.516 117.133 114.554 0.105 0.000 2.681 115 T HA 0.872 5.218 4.350 -0.006 0.000 0.296 115 T C -0.245 174.585 174.700 0.216 0.000 1.157 115 T CA 0.285 62.494 62.100 0.181 0.000 1.025 115 T CB 1.941 70.966 68.868 0.261 0.000 1.441 115 T HN 1.138 nan 8.240 nan 0.000 0.504 116 G N 0.635 109.626 108.800 0.317 0.000 2.428 116 G HA2 0.593 4.549 3.960 -0.006 0.000 0.305 116 G HA3 0.593 4.549 3.960 -0.006 0.000 0.305 116 G C -1.159 173.969 174.900 0.381 0.000 1.260 116 G CA 0.268 45.569 45.100 0.334 0.000 0.853 116 G HN 1.611 nan 8.290 nan 0.000 0.480 117 S N -1.853 114.072 115.700 0.375 0.000 2.565 117 S HA 0.448 4.914 4.470 -0.006 0.000 0.269 117 S C 0.297 175.086 174.600 0.314 0.000 1.153 117 S CA -0.182 58.174 58.200 0.261 0.000 0.835 117 S CB 1.770 65.012 63.200 0.070 0.000 1.122 117 S HN 0.654 nan 8.310 nan 0.000 0.462 118 Q N -0.112 119.855 119.800 0.279 0.000 2.137 118 Q HA 0.208 4.544 4.340 -0.006 0.000 0.198 118 Q C 0.059 176.135 176.000 0.126 0.000 0.960 118 Q CA 0.846 56.777 55.803 0.213 0.000 0.847 118 Q CB -0.003 28.848 28.738 0.187 0.000 0.915 118 Q HN 0.605 nan 8.270 nan 0.000 0.448 119 I N 1.758 122.382 120.570 0.090 0.000 2.404 119 I HA 0.316 4.483 4.170 -0.006 0.000 0.293 119 I C -2.378 173.766 176.117 0.045 0.000 0.992 119 I CA -3.210 58.124 61.300 0.058 0.000 1.149 119 I CB 1.002 39.024 38.000 0.038 0.000 1.315 119 I HN -0.181 nan 8.210 nan 0.000 0.446 120 P HA 0.028 nan 4.420 nan 0.000 0.267 120 P C 0.994 178.296 177.300 0.003 0.000 1.200 120 P CA -0.306 62.806 63.100 0.020 0.000 0.772 120 P CB 0.861 32.571 31.700 0.017 0.000 0.855 121 L N 3.703 124.914 121.223 -0.020 0.000 2.051 121 L HA -0.263 4.074 4.340 -0.006 0.000 0.214 121 L C 2.225 179.089 176.870 -0.010 0.000 1.076 121 L CA 2.540 57.366 54.840 -0.023 0.000 0.758 121 L CB -1.528 40.490 42.059 -0.068 0.000 0.890 121 L HN 0.468 nan 8.230 nan 0.000 0.433 122 A N -1.718 121.094 122.820 -0.014 0.000 2.019 122 A HA -0.134 4.183 4.320 -0.006 0.000 0.219 122 A C 1.008 178.596 177.584 0.006 0.000 1.164 122 A CA 0.876 52.912 52.037 -0.002 0.000 0.644 122 A CB -0.711 18.287 19.000 -0.003 0.000 0.805 122 A HN 0.449 nan 8.150 nan 0.000 0.449 123 D N -0.424 119.981 120.400 0.008 0.000 2.382 123 D HA 0.344 4.980 4.640 -0.006 0.000 0.245 123 D C 0.052 176.358 176.300 0.011 0.000 1.120 123 D CA -0.309 53.698 54.000 0.011 0.000 0.890 123 D CB 0.601 41.410 40.800 0.016 0.000 1.201 123 D HN 0.153 nan 8.370 nan 0.000 0.433 124 L N 3.449 124.678 121.223 0.010 0.000 2.506 124 L HA 0.004 4.341 4.340 -0.006 0.000 0.281 124 L C 0.984 177.857 176.870 0.006 0.000 1.228 124 L CA 0.251 55.096 54.840 0.008 0.000 0.850 124 L CB 0.134 42.197 42.059 0.007 0.000 1.110 124 L HN 0.660 nan 8.230 nan 0.000 0.496 125 R N 2.412 122.914 120.500 0.003 0.000 3.387 125 R HA -0.206 4.131 4.340 -0.006 0.000 0.254 125 R C -0.031 176.268 176.300 -0.002 0.000 1.006 125 R CA 0.868 56.967 56.100 -0.002 0.000 0.677 125 R CB -2.700 27.596 30.300 -0.006 0.000 1.063 125 R HN 0.653 nan 8.270 nan 0.000 0.453 126 S N 0.640 116.341 115.700 0.002 0.000 2.560 126 S HA 0.005 4.472 4.470 -0.006 0.000 0.284 126 S C 1.496 176.087 174.600 -0.016 0.000 1.327 126 S CA -0.006 58.195 58.200 0.001 0.000 1.055 126 S CB 0.727 63.931 63.200 0.006 0.000 0.868 126 S HN 0.509 nan 8.310 nan 0.000 0.506 127 D N 3.943 124.321 120.400 -0.036 0.000 2.312 127 D HA -0.010 4.626 4.640 -0.006 0.000 0.211 127 D C 1.861 178.109 176.300 -0.087 0.000 0.964 127 D CA 0.999 54.945 54.000 -0.091 0.000 0.877 127 D CB -1.048 39.650 40.800 -0.169 0.000 0.924 127 D HN 0.663 nan 8.370 nan 0.000 0.515 128 G N 1.510 110.288 108.800 -0.037 0.000 2.469 128 G HA2 -0.385 3.572 3.960 -0.006 0.000 0.220 128 G HA3 -0.385 3.572 3.960 -0.006 0.000 0.220 128 G C 1.687 176.611 174.900 0.040 0.000 1.136 128 G CA 1.449 46.546 45.100 -0.005 0.000 0.759 128 G HN 0.571 nan 8.290 nan 0.000 0.562 129 Q N 0.011 119.844 119.800 0.054 0.000 2.049 129 Q HA 0.296 4.632 4.340 -0.006 0.000 0.198 129 Q C 2.614 178.664 176.000 0.084 0.000 0.971 129 Q CA 1.609 57.492 55.803 0.135 0.000 0.833 129 Q CB -0.511 28.295 28.738 0.114 0.000 0.896 129 Q HN 0.297 nan 8.270 nan 0.000 0.434 130 A N 1.296 124.129 122.820 0.023 0.000 1.933 130 A HA -0.201 4.115 4.320 -0.006 0.000 0.218 130 A C 1.816 179.473 177.584 0.122 0.000 1.175 130 A CA 1.627 53.678 52.037 0.024 0.000 0.628 130 A CB -0.887 18.112 19.000 -0.002 0.000 0.814 130 A HN 0.596 nan 8.150 nan 0.000 0.444 131 N N -0.803 117.962 118.700 0.110 0.000 2.142 131 N HA -0.112 4.624 4.740 -0.006 0.000 0.186 131 N C 1.623 177.288 175.510 0.257 0.000 1.023 131 N CA 1.173 54.373 53.050 0.251 0.000 0.852 131 N CB -0.134 38.363 38.487 0.018 0.000 0.998 131 N HN 0.372 nan 8.380 nan 0.000 0.424 132 L N 1.180 122.498 121.223 0.157 0.000 2.131 132 L HA 0.057 4.393 4.340 -0.006 0.000 0.206 132 L C 1.872 178.835 176.870 0.156 0.000 1.087 132 L CA 1.087 56.009 54.840 0.136 0.000 0.767 132 L CB -0.573 41.543 42.059 0.095 0.000 0.917 132 L HN 0.183 nan 8.230 nan 0.000 0.441 133 L N -0.317 120.982 121.223 0.127 0.000 1.989 133 L HA -0.279 4.057 4.340 -0.006 0.000 0.211 133 L C 2.148 178.974 176.870 -0.073 0.000 1.071 133 L CA 1.752 56.525 54.840 -0.111 0.000 0.749 133 L CB -0.409 41.468 42.059 -0.303 0.000 0.890 133 L HN 0.381 nan 8.230 nan 0.000 0.431 134 N N -0.370 118.295 118.700 -0.058 0.000 2.331 134 N HA -0.066 4.670 4.740 -0.006 0.000 0.180 134 N C 1.696 176.986 175.510 -0.366 0.000 1.019 134 N CA 1.145 54.106 53.050 -0.148 0.000 0.881 134 N CB -0.293 38.118 38.487 -0.128 0.000 0.972 134 N HN 0.410 nan 8.380 nan 0.000 0.435 135 A N 1.284 123.864 122.820 -0.400 0.000 1.877 135 A HA -0.078 4.239 4.320 -0.006 0.000 0.216 135 A C 2.314 179.798 177.584 -0.167 0.000 1.186 135 A CA 0.955 52.775 52.037 -0.362 0.000 0.620 135 A CB -0.785 18.141 19.000 -0.124 0.000 0.822 135 A HN 0.204 nan 8.150 nan 0.000 0.443 136 L N -1.623 119.556 121.223 -0.074 0.000 2.017 136 L HA -0.232 4.104 4.340 -0.006 0.000 0.208 136 L C 2.720 179.599 176.870 0.014 0.000 1.073 136 L CA 1.973 56.803 54.840 -0.017 0.000 0.745 136 L CB -0.689 41.380 42.059 0.018 0.000 0.894 136 L HN 0.665 nan 8.230 nan 0.000 0.432 137 H N -0.589 118.431 119.070 -0.083 0.000 2.353 137 H HA -0.143 4.409 4.556 -0.006 0.000 0.300 137 H C 2.019 177.358 175.328 0.019 0.000 1.090 137 H CA 1.860 57.886 56.048 -0.036 0.000 1.327 137 H CB -0.086 29.647 29.762 -0.048 0.000 1.383 137 H HN 0.019 nan 8.280 nan 0.000 0.508 138 V N 0.533 120.363 119.914 -0.141 0.000 2.379 138 V HA -0.178 3.938 4.120 -0.006 0.000 0.245 138 V C 2.748 178.798 176.094 -0.073 0.000 1.044 138 V CA 1.411 63.627 62.300 -0.140 0.000 1.036 138 V CB -1.223 30.439 31.823 -0.268 0.000 0.664 138 V HN 0.688 nan 8.190 nan 0.000 0.453 139 A N -0.027 122.740 122.820 -0.088 0.000 1.927 139 A HA -0.228 4.089 4.320 -0.006 0.000 0.220 139 A C 2.305 179.848 177.584 -0.068 0.000 1.185 139 A CA 2.673 54.674 52.037 -0.061 0.000 0.639 139 A CB -0.623 18.345 19.000 -0.054 0.000 0.820 139 A HN 0.606 nan 8.150 nan 0.000 0.451 140 A N -1.216 121.557 122.820 -0.078 0.000 1.956 140 A HA 0.092 4.408 4.320 -0.006 0.000 0.212 140 A C 1.660 179.155 177.584 -0.148 0.000 1.188 140 A CA 1.261 53.248 52.037 -0.083 0.000 0.675 140 A CB -0.144 18.835 19.000 -0.035 0.000 0.845 140 A HN 0.509 nan 8.150 nan 0.000 0.455 141 N N -1.865 116.692 118.700 -0.239 0.000 2.254 141 N HA 0.171 4.908 4.740 -0.006 0.000 0.190 141 N C -0.900 174.181 175.510 -0.715 0.000 1.107 141 N CA 0.475 53.251 53.050 -0.456 0.000 0.869 141 N CB 0.354 38.491 38.487 -0.583 0.000 0.983 141 N HN 0.490 nan 8.380 nan 0.000 0.487 142 Y N -0.257 119.918 120.300 -0.209 0.000 2.634 142 Y HA 0.314 4.861 4.550 -0.006 0.000 0.300 142 Y C -2.567 173.267 175.900 -0.110 0.000 0.977 142 Y CA -2.216 55.797 58.100 -0.145 0.000 1.134 142 Y CB 0.740 39.107 38.460 -0.155 0.000 1.161 142 Y HN -0.092 nan 8.280 nan 0.000 0.623 143 P HA 0.123 nan 4.420 nan 0.000 0.271 143 P C -0.265 177.041 177.300 0.011 0.000 1.233 143 P CA 0.383 63.477 63.100 -0.010 0.000 0.764 143 P CB 1.238 32.914 31.700 -0.039 0.000 0.825 144 I N 3.547 124.128 120.570 0.018 0.000 2.339 144 I HA 0.213 4.380 4.170 -0.006 0.000 0.290 144 I C 0.746 176.878 176.117 0.025 0.000 0.994 144 I CA -0.818 60.495 61.300 0.022 0.000 1.191 144 I CB 0.416 38.430 38.000 0.022 0.000 1.343 144 I HN 0.257 nan 8.210 nan 0.000 0.458 145 N N 6.403 125.119 118.700 0.027 0.000 3.303 145 N HA 0.208 4.944 4.740 -0.006 0.000 0.304 145 N C -0.477 175.060 175.510 0.044 0.000 1.302 145 N CA -0.178 52.895 53.050 0.039 0.000 1.213 145 N CB 0.468 38.980 38.487 0.042 0.000 1.481 145 N HN 0.606 nan 8.380 nan 0.000 0.546 146 E N -0.662 119.564 120.200 0.042 0.000 2.458 146 E HA 0.310 4.657 4.350 -0.006 0.000 0.278 146 E C -0.924 175.708 176.600 0.053 0.000 1.004 146 E CA -1.021 55.400 56.400 0.035 0.000 0.823 146 E CB 1.588 31.288 29.700 -0.000 0.000 1.396 146 E HN -0.154 nan 8.360 nan 0.000 0.463 147 V N 2.036 121.976 119.914 0.043 0.000 2.405 147 V HA 0.204 4.320 4.120 -0.006 0.000 0.264 147 V C 0.263 176.349 176.094 -0.014 0.000 1.048 147 V CA 0.231 62.555 62.300 0.040 0.000 0.966 147 V CB -0.045 31.786 31.823 0.014 0.000 1.015 147 V HN 0.787 nan 8.190 nan 0.000 0.477 148 T N 3.216 117.775 114.554 0.009 0.000 2.910 148 T HA 0.819 5.166 4.350 -0.006 0.000 0.287 148 T C -0.797 173.901 174.700 -0.004 0.000 1.050 148 T CA -0.883 61.217 62.100 0.000 0.000 1.011 148 T CB 2.145 71.029 68.868 0.026 0.000 1.195 148 T HN 0.430 nan 8.240 nan 0.000 0.540 149 L N 1.183 122.406 121.223 0.001 0.000 2.439 149 L HA 0.711 5.047 4.340 -0.006 0.000 0.270 149 L C -1.890 175.025 176.870 0.075 0.000 0.972 149 L CA -1.028 53.785 54.840 -0.045 0.000 0.836 149 L CB 1.521 43.456 42.059 -0.207 0.000 1.255 149 L HN 0.797 nan 8.230 nan 0.000 0.404 150 F N 5.901 125.827 119.950 -0.039 0.000 2.411 150 F HA 0.717 5.241 4.527 -0.005 0.000 0.352 150 F C -1.367 174.526 175.800 0.156 0.000 1.123 150 F CA -0.548 57.469 58.000 0.029 0.000 1.044 150 F CB 1.117 40.126 39.000 0.015 0.000 1.135 150 F HN 0.380 nan 8.300 nan 0.000 0.461 151 F N 3.581 123.169 119.950 -0.604 0.000 2.719 151 F HA 0.212 4.737 4.527 -0.003 0.000 0.309 151 F C -0.156 175.420 175.800 -0.372 0.000 1.138 151 F CA -1.287 56.464 58.000 -0.416 0.000 0.943 151 F CB 1.366 40.308 39.000 -0.096 0.000 1.304 151 F HN 0.534 nan 8.300 nan 0.000 0.445 152 N N 2.781 121.331 118.700 -0.250 0.000 2.716 152 N HA -0.266 4.470 4.740 -0.006 0.000 0.250 152 N C -0.409 174.986 175.510 -0.191 0.000 1.033 152 N CA 0.888 53.872 53.050 -0.110 0.000 0.727 152 N CB -1.089 37.459 38.487 0.102 0.000 0.950 152 N HN 0.639 nan 8.380 nan 0.000 0.541 153 N N -2.208 116.253 118.700 -0.398 0.000 2.741 153 N HA -0.246 4.490 4.740 -0.006 0.000 0.251 153 N C -0.351 175.095 175.510 -0.108 0.000 1.112 153 N CA 1.850 54.757 53.050 -0.238 0.000 0.750 153 N CB -0.880 37.572 38.487 -0.059 0.000 1.119 153 N HN 0.890 nan 8.380 nan 0.000 0.561 154 R N -0.997 119.367 120.500 -0.227 0.000 2.725 154 R HA 0.692 5.029 4.340 -0.006 0.000 0.277 154 R C -0.807 175.566 176.300 0.122 0.000 0.987 154 R CA -0.927 55.187 56.100 0.022 0.000 0.901 154 R CB 1.537 31.850 30.300 0.022 0.000 1.207 154 R HN -0.005 nan 8.270 nan 0.000 0.463 158 G N 2.563 111.311 108.800 -0.087 0.000 2.491 158 G HA2 -0.343 3.613 3.960 -0.006 0.000 0.218 158 G HA3 -0.343 3.613 3.960 -0.006 0.000 0.218 158 G C 0.852 175.668 174.900 -0.140 0.000 1.180 158 G CA 1.225 46.250 45.100 -0.124 0.000 0.774 158 G HN 0.741 nan 8.290 nan 0.000 0.562 159 N N -0.146 118.460 118.700 -0.156 0.000 2.449 159 N HA 0.028 4.764 4.740 -0.006 0.000 0.191 159 N C 1.493 176.967 175.510 -0.060 0.000 1.161 159 N CA 0.123 53.098 53.050 -0.126 0.000 0.863 159 N CB 0.009 38.376 38.487 -0.199 0.000 0.980 159 N HN 0.158 nan 8.380 nan 0.000 0.458 160 R N -0.382 120.086 120.500 -0.054 0.000 2.393 160 R HA 0.295 4.631 4.340 -0.006 0.000 0.244 160 R C -0.284 176.003 176.300 -0.021 0.000 0.920 160 R CA -0.061 56.025 56.100 -0.024 0.000 1.076 160 R CB 0.111 30.404 30.300 -0.013 0.000 1.119 160 R HN 0.110 nan 8.270 nan 0.000 0.524 161 S N 1.501 117.178 115.700 -0.039 0.000 2.608 161 S HA 0.603 5.069 4.470 -0.006 0.000 0.291 161 S C 0.057 174.657 174.600 -0.001 0.000 1.146 161 S CA -0.666 57.529 58.200 -0.008 0.000 1.043 161 S CB 1.890 65.069 63.200 -0.035 0.000 1.037 161 S HN 0.241 nan 8.310 nan 0.000 0.520 162 R N 0.641 121.180 120.500 0.064 0.000 2.710 162 R HA 0.433 4.769 4.340 -0.006 0.000 0.270 162 R C -1.647 174.664 176.300 0.019 0.000 1.021 162 R CA -1.102 55.024 56.100 0.043 0.000 0.889 162 R CB 1.206 31.470 30.300 -0.059 0.000 1.243 162 R HN 0.468 nan 8.270 nan 0.000 0.464 163 K N 1.341 121.641 120.400 -0.167 0.000 2.278 163 K HA 0.066 4.383 4.320 -0.006 0.000 0.289 163 K C 0.600 176.990 176.600 -0.349 0.000 1.080 163 K CA 0.119 56.032 56.287 -0.622 0.000 0.934 163 K CB 0.582 32.699 32.500 -0.638 0.000 1.093 163 K HN 0.739 nan 8.250 nan 0.000 0.459 164 S N 2.452 117.958 115.700 -0.325 0.000 2.470 164 S HA -0.026 4.440 4.470 -0.006 0.000 0.222 164 S C 0.428 174.927 174.600 -0.168 0.000 1.024 164 S CA 0.152 58.243 58.200 -0.181 0.000 0.931 164 S CB -0.141 62.988 63.200 -0.117 0.000 0.791 164 S HN 0.761 nan 8.310 nan 0.000 0.513 165 H N -0.135 118.728 119.070 -0.344 0.000 2.771 165 H HA 0.659 5.212 4.556 -0.005 0.000 0.361 165 H C -1.391 173.749 175.328 -0.313 0.000 1.108 165 H CA -0.479 55.387 56.048 -0.303 0.000 1.201 165 H CB 1.847 31.377 29.762 -0.387 0.000 1.681 165 H HN 0.343 nan 8.280 nan 0.000 0.534 166 A N 4.540 127.421 122.820 0.103 0.000 2.402 166 A HA 0.586 4.902 4.320 -0.006 0.000 0.291 166 A C -1.312 176.354 177.584 0.135 0.000 1.051 166 A CA -0.397 51.666 52.037 0.044 0.000 0.716 166 A CB 1.236 20.210 19.000 -0.043 0.000 1.223 166 A HN 0.815 nan 8.150 nan 0.000 0.425 167 D N 0.616 121.087 120.400 0.119 0.000 3.547 167 D HA 0.193 4.829 4.640 -0.006 0.000 0.364 167 D C 1.408 177.768 176.300 0.099 0.000 1.541 167 D CA 0.282 54.364 54.000 0.137 0.000 0.860 167 D CB -0.240 40.721 40.800 0.269 0.000 1.458 167 D HN 0.617 nan 8.370 nan 0.000 0.531 168 G N 0.072 108.937 108.800 0.109 0.000 2.450 168 G HA2 -0.162 3.794 3.960 -0.006 0.000 0.220 168 G HA3 -0.162 3.794 3.960 -0.006 0.000 0.220 168 G C 0.629 175.616 174.900 0.145 0.000 1.130 168 G CA 0.847 46.010 45.100 0.104 0.000 0.760 168 G HN 0.213 nan 8.290 nan 0.000 0.557 169 F N 2.363 122.243 119.950 -0.117 0.000 2.366 169 F HA 0.592 5.116 4.527 -0.004 0.000 0.328 169 F C 0.428 176.030 175.800 -0.330 0.000 1.180 169 F CA -2.082 55.770 58.000 -0.247 0.000 1.232 169 F CB 0.277 39.053 39.000 -0.373 0.000 1.513 169 F HN 0.001 nan 8.300 nan 0.000 0.540 170 S N 3.393 118.956 115.700 -0.228 0.000 2.580 170 S HA 0.851 5.318 4.470 -0.006 0.000 0.274 170 S C -0.265 174.130 174.600 -0.341 0.000 1.329 170 S CA 0.346 58.381 58.200 -0.275 0.000 1.036 170 S CB 0.865 64.015 63.200 -0.083 0.000 0.919 170 S HN 1.094 nan 8.310 nan 0.000 0.515 171 A N 2.620 125.149 122.820 -0.485 0.000 2.597 171 A HA 0.718 5.034 4.320 -0.006 0.000 0.292 171 A C -1.747 175.503 177.584 -0.556 0.000 1.057 171 A CA -0.778 51.040 52.037 -0.365 0.000 0.674 171 A CB 0.711 19.383 19.000 -0.546 0.000 1.278 171 A HN 0.754 nan 8.150 nan 0.000 0.416 172 F N 1.030 120.893 119.950 -0.145 0.000 2.540 172 F HA 0.680 5.203 4.527 -0.005 0.000 0.317 172 F C 0.740 176.499 175.800 -0.068 0.000 1.104 172 F CA -0.118 57.800 58.000 -0.137 0.000 0.913 172 F CB 2.777 41.673 39.000 -0.173 0.000 1.170 172 F HN 0.701 nan 8.300 nan 0.000 0.450 173 S N -0.058 115.701 115.700 0.098 0.000 2.599 173 S HA 0.755 5.222 4.470 -0.006 0.000 0.294 173 S C -0.901 173.732 174.600 0.055 0.000 1.094 173 S CA -0.910 57.329 58.200 0.066 0.000 0.931 173 S CB 1.675 64.892 63.200 0.030 0.000 1.093 173 S HN 0.532 nan 8.310 nan 0.000 0.488 174 S N 0.679 116.403 115.700 0.040 0.000 2.505 174 S HA 0.432 4.898 4.470 -0.006 0.000 0.280 174 S C -2.428 172.185 174.600 0.023 0.000 1.197 174 S CA -1.241 56.974 58.200 0.025 0.000 1.138 174 S CB 0.701 63.912 63.200 0.019 0.000 1.010 174 S HN 0.524 nan 8.310 nan 0.000 0.480 175 P HA -0.010 nan 4.420 nan 0.000 0.218 175 P C 0.654 177.968 177.300 0.023 0.000 1.149 175 P CA 0.934 64.047 63.100 0.021 0.000 0.817 175 P CB 0.094 31.804 31.700 0.017 0.000 0.785 176 N N -1.318 117.395 118.700 0.023 0.000 2.236 176 N HA 0.121 4.857 4.740 -0.006 0.000 0.196 176 N C -0.072 175.452 175.510 0.023 0.000 1.114 176 N CA 0.178 53.244 53.050 0.027 0.000 0.859 176 N CB 0.725 39.231 38.487 0.032 0.000 0.982 176 N HN 0.151 nan 8.380 nan 0.000 0.493 177 L N 1.582 122.817 121.223 0.020 0.000 2.470 177 L HA 0.497 4.834 4.340 -0.006 0.000 0.268 177 L C -2.760 174.121 176.870 0.019 0.000 0.964 177 L CA -1.411 53.439 54.840 0.017 0.000 0.839 177 L CB 2.739 44.805 42.059 0.011 0.000 1.276 177 L HN -0.235 nan 8.230 nan 0.000 0.403 178 P HA 0.223 nan 4.420 nan 0.000 0.269 178 P C -2.521 174.793 177.300 0.022 0.000 1.215 178 P CA -0.845 62.268 63.100 0.022 0.000 0.780 178 P CB -0.144 31.568 31.700 0.020 0.000 0.898 179 P HA 0.093 nan 4.420 nan 0.000 0.269 179 P C 0.757 178.073 177.300 0.028 0.000 1.209 179 P CA 0.109 63.228 63.100 0.032 0.000 0.776 179 P CB 0.437 32.162 31.700 0.041 0.000 0.876 180 L N 1.083 122.323 121.223 0.028 0.000 2.083 180 L HA -0.061 4.275 4.340 -0.006 0.000 0.209 180 L C 1.126 178.007 176.870 0.019 0.000 1.083 180 L CA 1.439 56.292 54.840 0.022 0.000 0.752 180 L CB -0.495 41.577 42.059 0.022 0.000 0.899 180 L HN 0.411 nan 8.230 nan 0.000 0.433 181 L N -3.589 117.651 121.223 0.028 0.000 2.540 181 L HA 0.541 4.877 4.340 -0.006 0.000 0.256 181 L C -1.461 175.433 176.870 0.040 0.000 1.001 181 L CA -0.707 54.139 54.840 0.010 0.000 0.843 181 L CB 1.835 43.870 42.059 -0.040 0.000 1.436 181 L HN -0.189 nan 8.230 nan 0.000 0.410 182 E N 2.015 122.224 120.200 0.016 0.000 2.165 182 E HA 0.610 4.957 4.350 -0.006 0.000 0.266 182 E C -0.879 175.739 176.600 0.029 0.000 0.889 182 E CA -0.590 55.834 56.400 0.039 0.000 0.756 182 E CB 2.132 31.845 29.700 0.021 0.000 1.131 182 E HN 0.860 nan 8.360 nan 0.000 0.411 183 A N 3.299 126.183 122.820 0.106 0.000 3.157 183 A HA 0.481 4.798 4.320 -0.006 0.000 0.276 183 A C 0.628 178.254 177.584 0.070 0.000 1.524 183 A CA -0.175 51.929 52.037 0.112 0.000 1.236 183 A CB -0.186 19.014 19.000 0.333 0.000 1.173 183 A HN 0.605 nan 8.150 nan 0.000 0.595 184 G N -0.234 108.581 108.800 0.025 0.000 2.582 184 G HA2 0.360 4.316 3.960 -0.006 0.000 0.232 184 G HA3 0.360 4.316 3.960 -0.006 0.000 0.232 184 G C 1.028 175.929 174.900 0.002 0.000 1.458 184 G CA -0.143 44.963 45.100 0.011 0.000 1.062 184 G HN 0.441 nan 8.290 nan 0.000 0.566 185 I N -0.671 119.896 120.570 -0.005 0.000 2.381 185 I HA -0.126 4.040 4.170 -0.006 0.000 0.255 185 I C 0.390 176.503 176.117 -0.007 0.000 1.140 185 I CA 1.039 62.333 61.300 -0.010 0.000 1.404 185 I CB -0.069 37.926 38.000 -0.009 0.000 1.075 185 I HN 0.261 nan 8.210 nan 0.000 0.433 186 N N -0.534 118.163 118.700 -0.005 0.000 2.346 186 N HA 0.355 5.092 4.740 -0.006 0.000 0.289 186 N C -1.097 174.396 175.510 -0.028 0.000 1.027 186 N CA -0.582 52.466 53.050 -0.004 0.000 0.864 186 N CB 1.239 39.727 38.487 0.003 0.000 1.370 186 N HN -0.103 nan 8.380 nan 0.000 0.481 187 I N 2.059 122.593 120.570 -0.060 0.000 2.662 187 I HA -0.001 4.166 4.170 -0.006 0.000 0.285 187 I C 0.260 176.281 176.117 -0.159 0.000 1.161 187 I CA 0.647 61.831 61.300 -0.193 0.000 1.415 187 I CB 0.205 37.891 38.000 -0.522 0.000 1.385 187 I HN 0.419 nan 8.210 nan 0.000 0.552 188 E N 5.729 125.857 120.200 -0.121 0.000 2.216 188 E HA 0.487 4.834 4.350 -0.006 0.000 0.260 188 E C -1.453 175.116 176.600 -0.052 0.000 0.880 188 E CA -0.692 55.672 56.400 -0.059 0.000 0.765 188 E CB 1.169 30.855 29.700 -0.023 0.000 1.174 188 E HN 0.310 nan 8.360 nan 0.000 0.417 189 L N 2.505 123.711 121.223 -0.028 0.000 2.334 189 L HA 0.494 4.830 4.340 -0.006 0.000 0.277 189 L C 0.053 176.927 176.870 0.007 0.000 1.075 189 L CA 0.129 54.964 54.840 -0.008 0.000 0.804 189 L CB 1.598 43.674 42.059 0.027 0.000 1.174 189 L HN 0.460 nan 8.230 nan 0.000 0.438 190 S N 1.053 116.760 115.700 0.010 0.000 2.589 190 S HA 0.332 4.798 4.470 -0.006 0.000 0.265 190 S C -0.141 174.469 174.600 0.016 0.000 1.342 190 S CA -0.370 57.838 58.200 0.014 0.000 1.005 190 S CB 0.418 63.627 63.200 0.014 0.000 0.909 190 S HN 0.793 nan 8.310 nan 0.000 0.555 191 T N 0.526 115.089 114.554 0.015 0.000 2.882 191 T HA 0.342 4.688 4.350 -0.006 0.000 0.287 191 T C 0.063 174.771 174.700 0.014 0.000 1.014 191 T CA -0.800 61.309 62.100 0.015 0.000 1.049 191 T CB -0.076 68.800 68.868 0.014 0.000 1.001 191 T HN 0.711 nan 8.240 nan 0.000 0.525 192 N N -1.503 117.205 118.700 0.013 0.000 2.740 192 N HA -0.094 4.642 4.740 -0.006 0.000 0.248 192 N C -1.071 174.445 175.510 0.011 0.000 1.062 192 N CA 0.199 53.255 53.050 0.011 0.000 0.704 192 N CB -1.553 36.939 38.487 0.009 0.000 0.968 192 N HN 0.491 nan 8.380 nan 0.000 0.547 193 V N -0.066 119.857 119.914 0.014 0.000 2.567 193 V HA 0.299 4.416 4.120 -0.006 0.000 0.298 193 V C -0.484 175.622 176.094 0.020 0.000 1.047 193 V CA -0.835 61.474 62.300 0.016 0.000 0.880 193 V CB 1.983 33.816 31.823 0.017 0.000 1.009 193 V HN 0.026 nan 8.190 nan 0.000 0.429 194 K N 3.466 123.877 120.400 0.018 0.000 2.159 194 K HA 0.572 4.888 4.320 -0.006 0.000 0.266 194 K C -0.557 176.056 176.600 0.022 0.000 0.975 194 K CA -0.613 55.685 56.287 0.019 0.000 0.865 194 K CB 2.332 34.840 32.500 0.013 0.000 1.087 194 K HN 0.413 nan 8.250 nan 0.000 0.446 195 V N 3.478 123.406 119.914 0.024 0.000 2.470 195 V HA -0.010 4.107 4.120 -0.006 0.000 0.276 195 V C 0.668 176.764 176.094 0.002 0.000 1.040 195 V CA 0.127 62.438 62.300 0.019 0.000 1.008 195 V CB 0.086 31.918 31.823 0.015 0.000 0.990 195 V HN 0.836 nan 8.190 nan 0.000 0.477 196 D N 2.819 123.220 120.400 0.001 0.000 2.739 196 D HA -0.173 4.464 4.640 -0.006 0.000 0.240 196 D C 0.389 176.691 176.300 0.004 0.000 1.114 196 D CA 1.085 55.083 54.000 -0.004 0.000 0.695 196 D CB -0.349 40.439 40.800 -0.020 0.000 1.078 196 D HN 0.974 nan 8.370 nan 0.000 0.434 197 E N 1.256 121.463 120.200 0.011 0.000 2.166 197 E HA 0.133 4.479 4.350 -0.006 0.000 0.279 197 E C -0.001 176.612 176.600 0.022 0.000 1.095 197 E CA -0.325 56.084 56.400 0.015 0.000 0.888 197 E CB 0.533 30.242 29.700 0.015 0.000 1.041 197 E HN 0.117 nan 8.360 nan 0.000 0.414 198 K N 5.678 126.091 120.400 0.022 0.000 2.382 198 K HA 0.176 4.492 4.320 -0.006 0.000 0.275 198 K C -1.856 174.766 176.600 0.038 0.000 1.009 198 K CA -1.275 55.031 56.287 0.032 0.000 0.970 198 K CB 0.370 32.886 32.500 0.027 0.000 0.934 198 K HN 0.542 nan 8.250 nan 0.000 0.479 199 P HA 0.140 nan 4.420 nan 0.000 0.301 199 P C -0.510 176.818 177.300 0.047 0.000 1.309 199 P CA -0.610 62.521 63.100 0.052 0.000 0.782 199 P CB 0.922 32.666 31.700 0.073 0.000 1.282 200 S N -1.616 114.109 115.700 0.041 0.000 2.581 200 S HA 0.581 5.048 4.470 -0.006 0.000 0.245 200 S C -0.001 174.618 174.600 0.032 0.000 1.115 200 S CA -0.045 58.174 58.200 0.033 0.000 1.093 200 S CB -1.010 62.206 63.200 0.026 0.000 0.853 200 S HN 0.899 nan 8.310 nan 0.000 0.479 201 G N 0.394 109.218 108.800 0.040 0.000 2.325 201 G HA2 0.287 4.244 3.960 -0.006 0.000 0.297 201 G HA3 0.287 4.244 3.960 -0.006 0.000 0.297 201 G C -1.805 173.123 174.900 0.047 0.000 1.448 201 G CA -0.846 44.275 45.100 0.034 0.000 0.838 201 G HN 0.242 nan 8.290 nan 0.000 0.579 202 E N -0.352 119.870 120.200 0.036 0.000 2.373 202 E HA 0.371 4.717 4.350 -0.006 0.000 0.267 202 E C -0.219 176.402 176.600 0.034 0.000 1.032 202 E CA -0.424 56.007 56.400 0.051 0.000 0.889 202 E CB 1.136 30.857 29.700 0.034 0.000 0.984 202 E HN 0.418 nan 8.360 nan 0.000 0.425 203 F N 3.823 123.707 119.950 -0.109 0.000 2.572 203 F HA 0.111 4.634 4.527 -0.007 0.000 0.370 203 F C -0.028 175.633 175.800 -0.232 0.000 1.103 203 F CA 0.600 58.447 58.000 -0.255 0.000 1.286 203 F CB 0.397 39.008 39.000 -0.650 0.000 1.105 203 F HN 0.146 nan 8.300 nan 0.000 0.583 204 K N 5.115 124.871 120.400 -1.073 0.000 2.527 204 K HA 0.512 4.828 4.320 -0.006 0.000 0.260 204 K C -2.128 173.915 176.600 -0.929 0.000 0.937 204 K CA -0.771 54.981 56.287 -0.892 0.000 0.826 204 K CB 2.269 34.553 32.500 -0.360 0.000 1.359 204 K HN 0.480 nan 8.250 nan 0.000 0.434 205 V N 3.663 123.240 119.914 -0.561 0.000 2.370 205 V HA 0.301 4.417 4.120 -0.006 0.000 0.279 205 V C -0.234 175.820 176.094 -0.066 0.000 1.029 205 V CA -0.925 61.266 62.300 -0.183 0.000 0.870 205 V CB 1.257 33.087 31.823 0.010 0.000 0.984 205 V HN 0.613 nan 8.190 nan 0.000 0.451 206 N N 6.024 124.724 118.700 0.001 0.000 2.456 206 N HA 0.478 5.215 4.740 -0.006 0.000 0.288 206 N C -2.368 173.207 175.510 0.107 0.000 1.059 206 N CA -1.195 51.903 53.050 0.080 0.000 0.946 206 N CB 1.862 40.479 38.487 0.216 0.000 1.150 206 N HN 0.429 nan 8.380 nan 0.000 0.479 207 P HA 0.327 nan 4.420 nan 0.000 0.274 207 P C -0.583 176.800 177.300 0.139 0.000 1.237 207 P CA -0.261 62.898 63.100 0.098 0.000 0.793 207 P CB 1.338 33.076 31.700 0.065 0.000 0.977 208 I N 0.478 121.140 120.570 0.154 0.000 2.692 208 I HA 0.426 4.593 4.170 -0.006 0.000 0.293 208 I C -0.833 175.387 176.117 0.172 0.000 1.200 208 I CA -0.031 61.395 61.300 0.210 0.000 1.036 208 I CB 2.220 40.408 38.000 0.313 0.000 1.258 208 I HN 0.560 nan 8.210 nan 0.000 0.421 209 T N 3.273 117.926 114.554 0.165 0.000 2.896 209 T HA 0.665 5.011 4.350 -0.006 0.000 0.297 209 T C -2.959 171.835 174.700 0.156 0.000 1.108 209 T CA -2.076 60.089 62.100 0.109 0.000 1.004 209 T CB 1.826 70.728 68.868 0.057 0.000 1.159 209 T HN 0.178 nan 8.240 nan 0.000 0.499 210 P HA 0.299 nan 4.420 nan 0.000 0.268 210 P C -0.825 176.487 177.300 0.021 0.000 1.205 210 P CA -0.203 62.966 63.100 0.115 0.000 0.771 210 P CB 0.333 32.042 31.700 0.016 0.000 0.858 211 Q N 2.684 122.429 119.800 -0.091 0.000 2.347 211 Q HA 0.328 4.664 4.340 -0.006 0.000 0.271 211 Q C -2.460 173.454 176.000 -0.143 0.000 1.064 211 Q CA -2.059 53.618 55.803 -0.210 0.000 0.800 211 Q CB 2.001 30.475 28.738 -0.441 0.000 1.304 211 Q HN 0.325 nan 8.270 nan 0.000 0.438 212 P HA 0.256 nan 4.420 nan 0.000 0.252 212 P C -0.434 176.838 177.300 -0.048 0.000 1.727 212 P CA 0.102 63.175 63.100 -0.046 0.000 1.134 212 P CB -0.203 31.477 31.700 -0.033 0.000 1.876 213 I N 1.894 122.439 120.570 -0.041 0.000 2.315 213 I HA 0.338 4.505 4.170 -0.006 0.000 0.291 213 I C 1.258 177.383 176.117 0.014 0.000 1.006 213 I CA -0.473 60.815 61.300 -0.020 0.000 1.265 213 I CB 1.521 39.517 38.000 -0.008 0.000 1.387 213 I HN 0.186 nan 8.210 nan 0.000 0.475 214 G N 5.367 114.173 108.800 0.010 0.000 2.476 214 G HA2 0.538 4.494 3.960 -0.006 0.000 0.269 214 G HA3 0.538 4.494 3.960 -0.006 0.000 0.269 214 G C -0.718 174.197 174.900 0.025 0.000 1.195 214 G CA -0.256 44.853 45.100 0.017 0.000 0.843 214 G HN 0.380 nan 8.290 nan 0.000 0.545 215 V N 2.733 122.665 119.914 0.030 0.000 2.447 215 V HA 0.344 4.460 4.120 -0.006 0.000 0.292 215 V C -0.271 175.839 176.094 0.026 0.000 1.021 215 V CA -0.453 61.867 62.300 0.034 0.000 0.850 215 V CB 1.175 33.031 31.823 0.055 0.000 1.005 215 V HN 0.622 nan 8.190 nan 0.000 0.426 216 I N 3.826 124.401 120.570 0.008 0.000 2.377 216 I HA 0.566 4.732 4.170 -0.006 0.000 0.293 216 I C 0.543 176.652 176.117 -0.013 0.000 0.987 216 I CA -0.061 61.240 61.300 0.000 0.000 1.185 216 I CB 2.125 40.108 38.000 -0.028 0.000 1.341 216 I HN 0.511 nan 8.210 nan 0.000 0.455 220 P HA 0.349 nan 4.420 nan 0.000 0.271 220 P C 0.782 178.197 177.300 0.191 0.000 1.216 220 P CA 1.735 64.952 63.100 0.196 0.000 0.771 220 P CB 0.907 32.668 31.700 0.102 0.000 0.864 221 G N 2.864 111.714 108.800 0.083 0.000 2.179 221 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.260 221 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.260 221 G C 0.283 175.165 174.900 -0.029 0.000 0.977 221 G CA -0.113 45.024 45.100 0.063 0.000 0.641 221 G HN 0.664 nan 8.290 nan 0.000 0.533 222 I N 2.651 123.047 120.570 -0.290 0.000 2.741 222 I HA 0.347 4.513 4.170 -0.006 0.000 0.288 222 I C 1.032 177.020 176.117 -0.215 0.000 1.192 222 I CA 0.521 61.470 61.300 -0.585 0.000 1.426 222 I CB 0.473 37.850 38.000 -1.040 0.000 1.367 222 I HN 0.460 nan 8.210 nan 0.000 0.563 223 S N 4.814 120.437 115.700 -0.129 0.000 2.554 223 S HA 0.203 4.670 4.470 -0.006 0.000 0.278 223 S C 0.836 175.349 174.600 -0.146 0.000 1.242 223 S CA -0.171 57.957 58.200 -0.119 0.000 1.051 223 S CB 1.221 64.334 63.200 -0.146 0.000 0.986 223 S HN 0.848 nan 8.310 nan 0.000 0.502 224 H N 1.025 120.073 119.070 -0.037 0.000 2.518 224 H HA 0.065 4.618 4.556 -0.004 0.000 0.289 224 H C 1.295 176.612 175.328 -0.019 0.000 1.051 224 H CA 1.528 57.556 56.048 -0.033 0.000 1.280 224 H CB -0.380 29.366 29.762 -0.026 0.000 1.380 224 H HN 0.767 nan 8.280 nan 0.000 0.566 225 E N 0.808 120.688 120.200 -0.533 0.000 2.077 225 E HA -0.167 4.179 4.350 -0.006 0.000 0.193 225 E C 2.511 179.053 176.600 -0.098 0.000 0.989 225 E CA 1.532 57.781 56.400 -0.252 0.000 0.800 225 E CB -0.047 29.490 29.700 -0.272 0.000 0.746 225 E HN 0.504 nan 8.360 nan 0.000 0.452 226 V N 0.002 119.867 119.914 -0.081 0.000 2.427 226 V HA -0.201 3.915 4.120 -0.006 0.000 0.248 226 V C 1.981 178.068 176.094 -0.012 0.000 1.051 226 V CA 1.471 63.758 62.300 -0.022 0.000 1.048 226 V CB -0.412 31.422 31.823 0.018 0.000 0.666 226 V HN 0.195 nan 8.190 nan 0.000 0.456 227 I N 0.109 120.667 120.570 -0.019 0.000 2.394 227 I HA -0.134 4.033 4.170 -0.006 0.000 0.251 227 I C 2.907 179.033 176.117 0.015 0.000 1.136 227 I CA 1.809 63.108 61.300 -0.002 0.000 1.425 227 I CB -0.442 37.557 38.000 -0.002 0.000 1.079 227 I HN 0.302 nan 8.210 nan 0.000 0.425 228 R N 1.105 121.621 120.500 0.027 0.000 2.083 228 R HA -0.201 4.135 4.340 -0.006 0.000 0.237 228 R C 2.080 178.389 176.300 0.015 0.000 1.137 228 R CA 1.836 57.955 56.100 0.033 0.000 0.951 228 R CB -0.191 30.140 30.300 0.051 0.000 0.851 228 R HN 0.339 nan 8.270 nan 0.000 0.434 229 N N 0.114 118.818 118.700 0.006 0.000 2.104 229 N HA -0.157 4.579 4.740 -0.006 0.000 0.190 229 N C 1.780 177.294 175.510 0.006 0.000 1.024 229 N CA 2.213 55.265 53.050 0.004 0.000 0.853 229 N CB -0.698 37.791 38.487 0.003 0.000 1.008 229 N HN 0.472 nan 8.380 nan 0.000 0.424 230 T N -1.764 112.794 114.554 0.007 0.000 3.035 230 T HA 0.044 4.391 4.350 -0.006 0.000 0.268 230 T C 1.758 176.461 174.700 0.005 0.000 1.109 230 T CA 0.601 62.705 62.100 0.007 0.000 1.119 230 T CB -0.212 68.661 68.868 0.008 0.000 0.900 230 T HN 0.118 nan 8.240 nan 0.000 0.503 231 L N -0.074 121.152 121.223 0.005 0.000 2.607 231 L HA 0.435 4.772 4.340 -0.006 0.000 0.228 231 L C 0.843 177.714 176.870 0.001 0.000 1.123 231 L CA -0.263 54.579 54.840 0.004 0.000 0.890 231 L CB -0.064 41.998 42.059 0.005 0.000 1.103 231 L HN 0.224 nan 8.230 nan 0.000 0.468 232 L N 0.589 121.812 121.223 0.001 0.000 2.482 232 L HA 0.018 4.354 4.340 -0.006 0.000 0.273 232 L C 0.646 177.514 176.870 -0.004 0.000 1.228 232 L CA -0.103 54.736 54.840 -0.001 0.000 0.827 232 L CB 0.291 42.350 42.059 -0.001 0.000 1.099 232 L HN 0.204 nan 8.230 nan 0.000 0.494 233 Q N 3.148 122.944 119.800 -0.006 0.000 2.392 233 Q HA 0.088 4.424 4.340 -0.006 0.000 0.262 233 Q C -1.597 174.398 176.000 -0.009 0.000 1.003 233 Q CA -1.147 54.651 55.803 -0.009 0.000 0.888 233 Q CB 0.286 29.018 28.738 -0.010 0.000 1.260 233 Q HN 0.424 nan 8.270 nan 0.000 0.435 234 P HA 0.084 nan 4.420 nan 0.000 0.262 234 P C 0.013 177.304 177.300 -0.015 0.000 1.304 234 P CA -0.038 63.054 63.100 -0.013 0.000 0.859 234 P CB 0.334 32.025 31.700 -0.016 0.000 1.310 235 V N 3.620 123.527 119.914 -0.012 0.000 2.539 235 V HA -0.099 4.018 4.120 -0.006 0.000 0.300 235 V C 1.656 177.743 176.094 -0.011 0.000 1.019 235 V CA 0.899 63.191 62.300 -0.013 0.000 1.160 235 V CB -0.236 31.583 31.823 -0.007 0.000 0.901 235 V HN 0.343 nan 8.190 nan 0.000 0.481 236 N N 3.613 122.301 118.700 -0.020 0.000 2.220 236 N HA 0.343 5.079 4.740 -0.006 0.000 0.195 236 N C -0.018 175.490 175.510 -0.004 0.000 1.123 236 N CA 0.586 53.630 53.050 -0.009 0.000 0.874 236 N CB 0.799 39.273 38.487 -0.021 0.000 0.995 236 N HN 0.667 nan 8.380 nan 0.000 0.498 240 L N 6.852 128.055 121.223 -0.032 0.000 2.276 240 L HA 0.541 4.878 4.340 -0.006 0.000 0.286 240 L C -0.712 176.112 176.870 -0.077 0.000 1.024 240 L CA -0.143 54.661 54.840 -0.059 0.000 0.826 240 L CB 1.204 43.220 42.059 -0.070 0.000 1.211 240 L HN 0.383 nan 8.230 nan 0.000 0.422 241 L N 4.817 125.990 121.223 -0.083 0.000 2.268 241 L HA 0.470 4.806 4.340 -0.006 0.000 0.289 241 L C 0.669 177.418 176.870 -0.201 0.000 1.064 241 L CA -0.317 54.467 54.840 -0.093 0.000 0.824 241 L CB 0.601 42.635 42.059 -0.043 0.000 1.202 241 L HN 0.647 nan 8.230 nan 0.000 0.433 242 T N -1.353 113.066 114.554 -0.224 0.000 2.922 242 T HA 0.652 4.998 4.350 -0.006 0.000 0.281 242 T C -0.043 174.455 174.700 -0.336 0.000 1.005 242 T CA -0.715 61.139 62.100 -0.411 0.000 0.982 242 T CB 1.056 69.765 68.868 -0.265 0.000 1.158 242 T HN 0.047 nan 8.240 nan 0.000 0.566 243 F N 0.605 120.558 119.950 0.005 0.000 2.382 243 F HA 0.563 5.085 4.527 -0.008 0.000 0.331 243 F C 1.917 177.721 175.800 0.007 0.000 1.121 243 F CA 0.153 58.159 58.000 0.010 0.000 1.183 243 F CB -0.492 38.516 39.000 0.012 0.000 1.207 243 F HN 1.103 nan 8.300 nan 0.000 0.555 244 G N 1.066 109.998 108.800 0.219 0.000 2.700 244 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.350 244 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.350 244 G C 0.812 175.760 174.900 0.079 0.000 1.250 244 G CA 0.691 45.862 45.100 0.119 0.000 0.978 244 G HN 0.634 nan 8.290 nan 0.000 0.551 245 V N 1.867 121.820 119.914 0.065 0.000 3.620 245 V HA 0.489 4.605 4.120 -0.006 0.000 0.286 245 V C 1.595 177.698 176.094 0.015 0.000 1.288 245 V CA 1.511 63.833 62.300 0.038 0.000 1.178 245 V CB -0.190 31.657 31.823 0.040 0.000 0.986 245 V HN 2.344 nan 8.190 nan 0.000 0.431 246 G N 0.641 109.453 108.800 0.019 0.000 2.330 246 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.125 246 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.125 246 G C -0.436 174.456 174.900 -0.013 0.000 1.060 246 G CA -0.715 44.372 45.100 -0.021 0.000 0.743 246 G HN 0.333 nan 8.290 nan 0.000 0.480 247 N N 0.667 119.387 118.700 0.035 0.000 2.421 247 N HA 0.716 5.452 4.740 -0.006 0.000 0.285 247 N C 0.273 175.819 175.510 0.060 0.000 1.027 247 N CA 0.496 53.591 53.050 0.075 0.000 0.918 247 N CB 1.944 40.522 38.487 0.153 0.000 1.152 247 N HN 0.658 nan 8.380 nan 0.000 0.485 248 A N 2.582 125.417 122.820 0.026 0.000 2.299 248 A HA 0.591 4.907 4.320 -0.006 0.000 0.332 248 A C -1.321 176.314 177.584 0.086 0.000 1.131 248 A CA -1.324 50.716 52.037 0.004 0.000 0.844 248 A CB 0.353 19.325 19.000 -0.048 0.000 1.251 248 A HN 0.413 nan 8.150 nan 0.000 0.486 249 P HA -0.267 nan 4.420 nan 0.000 0.218 249 P C 0.511 177.840 177.300 0.047 0.000 1.147 249 P CA 1.735 64.889 63.100 0.090 0.000 0.827 249 P CB -0.103 31.631 31.700 0.057 0.000 0.778 250 Q N -0.981 118.835 119.800 0.026 0.000 2.461 250 Q HA -0.303 4.034 4.340 -0.006 0.000 0.264 250 Q C -0.727 175.279 176.000 0.010 0.000 1.085 250 Q CA 0.910 56.721 55.803 0.014 0.000 1.006 250 Q CB -2.939 25.810 28.738 0.019 0.000 1.437 250 Q HN 0.605 nan 8.270 nan 0.000 0.514 251 N N -0.613 118.093 118.700 0.011 0.000 2.442 251 N HA 0.321 5.057 4.740 -0.006 0.000 0.265 251 N C -1.849 173.653 175.510 -0.013 0.000 1.138 251 N CA -1.103 51.951 53.050 0.006 0.000 0.956 251 N CB 1.242 39.742 38.487 0.022 0.000 1.067 251 N HN -0.164 nan 8.380 nan 0.000 0.474 252 P HA -0.280 nan 4.420 nan 0.000 0.219 252 P C 0.551 177.809 177.300 -0.070 0.000 1.161 252 P CA 1.736 64.811 63.100 -0.041 0.000 0.909 252 P CB 0.105 31.780 31.700 -0.042 0.000 0.793 253 E N -1.430 118.705 120.200 -0.108 0.000 2.160 253 E HA -0.168 4.178 4.350 -0.006 0.000 0.195 253 E C 1.925 178.434 176.600 -0.153 0.000 0.991 253 E CA 0.745 57.012 56.400 -0.222 0.000 0.810 253 E CB -0.648 28.779 29.700 -0.454 0.000 0.742 253 E HN 0.156 nan 8.360 nan 0.000 0.466 254 L N -0.073 121.115 121.223 -0.057 0.000 2.127 254 L HA -0.072 4.265 4.340 -0.006 0.000 0.203 254 L C 1.852 178.707 176.870 -0.026 0.000 1.080 254 L CA 0.865 55.699 54.840 -0.010 0.000 0.768 254 L CB -0.154 41.907 42.059 0.003 0.000 0.924 254 L HN 0.109 nan 8.230 nan 0.000 0.444 255 L N -0.322 120.882 121.223 -0.032 0.000 1.971 255 L HA -0.242 4.095 4.340 -0.006 0.000 0.215 255 L C 2.677 179.526 176.870 -0.035 0.000 1.072 255 L CA 2.221 57.043 54.840 -0.030 0.000 0.758 255 L CB -1.410 40.632 42.059 -0.027 0.000 0.889 255 L HN 0.313 nan 8.230 nan 0.000 0.433 256 A N -1.500 121.290 122.820 -0.050 0.000 1.892 256 A HA -0.277 4.039 4.320 -0.006 0.000 0.218 256 A C 2.177 179.735 177.584 -0.043 0.000 1.188 256 A CA 1.758 53.764 52.037 -0.053 0.000 0.631 256 A CB -0.552 18.403 19.000 -0.075 0.000 0.822 256 A HN 0.527 nan 8.150 nan 0.000 0.447 257 Q N -0.286 119.490 119.800 -0.040 0.000 2.061 257 Q HA -0.146 4.191 4.340 -0.006 0.000 0.204 257 Q C 2.249 178.241 176.000 -0.013 0.000 0.984 257 Q CA 1.558 57.351 55.803 -0.017 0.000 0.846 257 Q CB -0.597 28.146 28.738 0.009 0.000 0.902 257 Q HN 0.750 nan 8.270 nan 0.000 0.421 258 L N 0.529 121.743 121.223 -0.014 0.000 2.017 258 L HA -0.183 4.154 4.340 -0.006 0.000 0.208 258 L C 2.655 179.519 176.870 -0.010 0.000 1.073 258 L CA 1.263 56.097 54.840 -0.011 0.000 0.745 258 L CB -0.495 41.555 42.059 -0.015 0.000 0.894 258 L HN 0.198 nan 8.230 nan 0.000 0.432 259 K N 0.346 120.736 120.400 -0.016 0.000 2.032 259 K HA -0.214 4.102 4.320 -0.006 0.000 0.209 259 K C 2.150 178.734 176.600 -0.026 0.000 1.048 259 K CA 1.489 57.765 56.287 -0.018 0.000 0.927 259 K CB -0.115 32.371 32.500 -0.023 0.000 0.712 259 K HN 0.290 nan 8.250 nan 0.000 0.441 260 A N 0.830 123.633 122.820 -0.028 0.000 1.933 260 A HA -0.109 4.207 4.320 -0.006 0.000 0.218 260 A C 2.246 179.810 177.584 -0.035 0.000 1.175 260 A CA 1.877 53.895 52.037 -0.033 0.000 0.628 260 A CB -0.607 18.376 19.000 -0.029 0.000 0.814 260 A HN 0.479 nan 8.150 nan 0.000 0.444 261 A N 0.237 123.044 122.820 -0.022 0.000 1.897 261 A HA -0.028 4.289 4.320 -0.006 0.000 0.215 261 A C 2.479 180.053 177.584 -0.016 0.000 1.181 261 A CA 2.048 54.076 52.037 -0.015 0.000 0.620 261 A CB -0.893 18.107 19.000 -0.000 0.000 0.821 261 A HN 0.901 nan 8.150 nan 0.000 0.443 262 S N 0.041 115.739 115.700 -0.003 0.000 2.402 262 S HA -0.143 4.323 4.470 -0.006 0.000 0.229 262 S C 1.540 176.065 174.600 -0.125 0.000 1.021 262 S CA 1.277 59.486 58.200 0.015 0.000 0.974 262 S CB -0.436 62.808 63.200 0.073 0.000 0.800 262 S HN 0.660 nan 8.310 nan 0.000 0.484 263 E N 0.897 121.031 120.200 -0.110 0.000 2.268 263 E HA 0.016 4.363 4.350 -0.006 0.000 0.195 263 E C 1.399 177.888 176.600 -0.185 0.000 0.995 263 E CA 0.447 56.758 56.400 -0.148 0.000 0.836 263 E CB 0.070 29.717 29.700 -0.089 0.000 0.763 263 E HN 0.430 nan 8.360 nan 0.000 0.491 264 R N -0.463 119.942 120.500 -0.159 0.000 2.427 264 R HA 0.154 4.491 4.340 -0.006 0.000 0.262 264 R C 0.779 176.972 176.300 -0.178 0.000 0.943 264 R CA 0.566 56.581 56.100 -0.142 0.000 1.081 264 R CB 0.963 31.215 30.300 -0.080 0.000 1.166 264 R HN 0.186 nan 8.270 nan 0.000 0.534 265 G N 0.890 109.497 108.800 -0.322 0.000 2.130 265 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.216 265 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.216 265 G C -0.075 174.882 174.900 0.096 0.000 0.999 265 G CA -0.115 44.766 45.100 -0.366 0.000 0.686 265 G HN 0.127 nan 8.290 nan 0.000 0.515 266 V N 1.418 121.398 119.914 0.110 0.000 2.383 266 V HA 0.505 4.621 4.120 -0.006 0.000 0.275 266 V C 1.087 177.322 176.094 0.236 0.000 1.036 266 V CA -0.661 61.727 62.300 0.146 0.000 0.889 266 V CB 1.454 33.310 31.823 0.055 0.000 0.985 266 V HN 0.334 nan 8.190 nan 0.000 0.459 267 I N 5.016 125.676 120.570 0.151 0.000 2.529 267 I HA 0.232 4.398 4.170 -0.006 0.000 0.284 267 I C -0.266 175.862 176.117 0.019 0.000 1.082 267 I CA 0.259 61.582 61.300 0.038 0.000 1.406 267 I CB 1.290 39.231 38.000 -0.098 0.000 1.405 267 I HN 0.309 nan 8.210 nan 0.000 0.548 268 V N 7.584 127.504 119.914 0.009 0.000 2.419 268 V HA 0.308 4.425 4.120 -0.006 0.000 0.287 268 V C -0.450 175.630 176.094 -0.023 0.000 1.017 268 V CA -0.637 61.662 62.300 -0.001 0.000 0.844 268 V CB 1.702 33.532 31.823 0.012 0.000 1.011 268 V HN 0.439 nan 8.190 nan 0.000 0.429 269 V N 4.859 124.756 119.914 -0.029 0.000 2.513 269 V HA 0.636 4.752 4.120 -0.006 0.000 0.299 269 V C -0.467 175.600 176.094 -0.045 0.000 1.035 269 V CA -0.458 61.820 62.300 -0.038 0.000 0.889 269 V CB 2.153 33.959 31.823 -0.028 0.000 0.988 269 V HN 0.902 nan 8.190 nan 0.000 0.440 270 N N 6.632 125.293 118.700 -0.066 0.000 2.457 270 N HA 0.468 5.204 4.740 -0.006 0.000 0.250 270 N C -1.114 174.352 175.510 -0.074 0.000 0.982 270 N CA -0.267 52.738 53.050 -0.077 0.000 0.941 270 N CB 0.619 39.050 38.487 -0.093 0.000 1.120 270 N HN 0.701 nan 8.380 nan 0.000 0.505 271 L N 0.949 122.140 121.223 -0.053 0.000 2.334 271 L HA 0.483 4.819 4.340 -0.006 0.000 0.270 271 L C 0.891 177.736 176.870 -0.042 0.000 1.018 271 L CA -1.033 53.786 54.840 -0.035 0.000 0.811 271 L CB 1.722 43.774 42.059 -0.011 0.000 1.271 271 L HN 0.364 nan 8.230 nan 0.000 0.443 272 T N 0.024 114.565 114.554 -0.022 0.000 2.897 272 T HA 0.067 4.413 4.350 -0.006 0.000 0.294 272 T C 0.889 175.587 174.700 -0.003 0.000 1.004 272 T CA -0.350 61.742 62.100 -0.013 0.000 1.106 272 T CB 0.899 69.774 68.868 0.012 0.000 0.949 272 T HN 0.752 nan 8.240 nan 0.000 0.520 273 Q N 2.345 122.144 119.800 -0.002 0.000 2.435 273 Q HA 0.051 4.387 4.340 -0.006 0.000 0.207 273 Q C 0.647 176.674 176.000 0.046 0.000 0.956 273 Q CA 0.208 56.025 55.803 0.023 0.000 0.917 273 Q CB -0.352 28.404 28.738 0.030 0.000 0.997 273 Q HN 0.541 nan 8.270 nan 0.000 0.497 274 C N 1.225 120.557 119.300 0.053 0.000 2.703 274 C HA 0.026 4.482 4.460 -0.006 0.000 0.411 274 C C 1.788 176.796 174.990 0.031 0.000 1.290 274 C CA -0.744 58.302 59.018 0.047 0.000 2.054 274 C CB 0.068 27.839 27.740 0.050 0.000 2.732 274 C HN 0.644 nan 8.230 nan 0.000 0.650 275 L N 3.498 124.736 121.223 0.025 0.000 1.995 275 L HA 0.285 4.622 4.340 -0.006 0.000 0.206 275 L C 1.437 178.319 176.870 0.020 0.000 1.098 275 L CA 1.868 56.717 54.840 0.016 0.000 0.762 275 L CB -1.079 40.986 42.059 0.010 0.000 0.900 275 L HN 0.760 nan 8.230 nan 0.000 0.441 276 A N -0.822 122.011 122.820 0.022 0.000 2.407 276 A HA 0.548 4.864 4.320 -0.006 0.000 0.248 276 A C 0.310 177.913 177.584 0.031 0.000 1.082 276 A CA 0.343 52.396 52.037 0.026 0.000 0.785 276 A CB -0.717 18.299 19.000 0.026 0.000 1.020 276 A HN 1.127 nan 8.150 nan 0.000 0.489 277 G N 0.358 109.180 108.800 0.036 0.000 2.335 277 G HA2 0.327 4.283 3.960 -0.006 0.000 0.592 277 G HA3 0.327 4.283 3.960 -0.006 0.000 0.592 277 G C -1.079 173.848 174.900 0.046 0.000 1.442 277 G CA -0.380 44.744 45.100 0.040 0.000 0.976 277 G HN 0.878 nan 8.290 nan 0.000 0.652 278 K N 0.615 121.045 120.400 0.050 0.000 2.507 278 K HA 0.596 4.913 4.320 -0.006 0.000 0.251 278 K C 0.019 176.640 176.600 0.036 0.000 0.943 278 K CA -0.756 55.569 56.287 0.062 0.000 0.794 278 K CB 2.268 34.822 32.500 0.091 0.000 1.188 278 K HN 0.528 nan 8.250 nan 0.000 0.428 279 V N 4.128 124.042 119.914 -0.001 0.000 2.599 279 V HA 0.032 4.148 4.120 -0.006 0.000 0.300 279 V C 0.516 176.557 176.094 -0.088 0.000 1.034 279 V CA 0.183 62.446 62.300 -0.061 0.000 1.115 279 V CB 0.724 32.472 31.823 -0.124 0.000 0.934 279 V HN 0.755 nan 8.190 nan 0.000 0.485 283 G N -0.144 108.605 108.800 -0.084 0.000 3.131 283 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.198 283 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.198 283 G C 1.041 175.914 174.900 -0.045 0.000 1.435 283 G CA 0.669 45.700 45.100 -0.115 0.000 1.016 283 G HN 0.292 nan 8.290 nan 0.000 0.499 284 Y N 1.497 121.802 120.300 0.008 0.000 2.114 284 Y HA 0.285 4.831 4.550 -0.006 0.000 0.284 284 Y C 3.383 179.289 175.900 0.009 0.000 1.143 284 Y CA 2.228 60.334 58.100 0.009 0.000 1.135 284 Y CB -1.175 37.292 38.460 0.012 0.000 0.980 284 Y HN 0.492 nan 8.280 nan 0.000 0.499 285 A N -0.362 122.557 122.820 0.166 0.000 1.865 285 A HA -0.212 4.104 4.320 -0.006 0.000 0.217 285 A C 2.199 179.826 177.584 0.071 0.000 1.191 285 A CA 3.022 55.119 52.037 0.101 0.000 0.623 285 A CB -1.241 17.802 19.000 0.073 0.000 0.826 285 A HN 0.499 nan 8.150 nan 0.000 0.444 286 T N -4.715 109.869 114.554 0.049 0.000 3.044 286 T HA 0.476 4.822 4.350 -0.006 0.000 0.260 286 T C 1.077 175.794 174.700 0.029 0.000 1.019 286 T CA 1.116 63.237 62.100 0.035 0.000 0.921 286 T CB -0.136 68.741 68.868 0.014 0.000 1.053 286 T HN 2.033 nan 8.240 nan 0.000 0.533 287 G N 0.552 109.371 108.800 0.032 0.000 2.698 287 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.233 287 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.233 287 G C 0.341 175.236 174.900 -0.008 0.000 1.352 287 G CA -0.325 44.785 45.100 0.016 0.000 0.879 287 G HN 0.762 nan 8.290 nan 0.000 0.567 288 C N 0.499 119.791 119.300 -0.013 0.000 3.255 288 C HA 0.678 5.134 4.460 -0.006 0.000 0.282 288 C C 2.656 177.635 174.990 -0.018 0.000 1.441 288 C CA 0.523 59.527 59.018 -0.023 0.000 1.785 288 C CB -0.535 27.188 27.740 -0.028 0.000 2.583 288 C HN 1.417 nan 8.230 nan 0.000 0.615 289 A N 1.350 124.163 122.820 -0.012 0.000 1.927 289 A HA -0.190 4.126 4.320 -0.006 0.000 0.220 289 A C 1.938 179.512 177.584 -0.017 0.000 1.185 289 A CA 1.878 53.908 52.037 -0.011 0.000 0.639 289 A CB -0.420 18.576 19.000 -0.006 0.000 0.820 289 A HN 0.445 nan 8.150 nan 0.000 0.451 290 L N -1.039 120.172 121.223 -0.021 0.000 2.179 290 L HA 0.106 4.442 4.340 -0.006 0.000 0.208 290 L C 2.840 179.693 176.870 -0.027 0.000 1.096 290 L CA 1.600 56.424 54.840 -0.027 0.000 0.779 290 L CB -1.056 40.981 42.059 -0.036 0.000 0.922 290 L HN 0.389 nan 8.230 nan 0.000 0.443 291 A N -0.717 122.086 122.820 -0.029 0.000 1.873 291 A HA -0.198 4.119 4.320 -0.006 0.000 0.215 291 A C 1.961 179.536 177.584 -0.016 0.000 1.186 291 A CA 1.795 53.817 52.037 -0.026 0.000 0.616 291 A CB -0.624 18.358 19.000 -0.031 0.000 0.823 291 A HN 0.395 nan 8.150 nan 0.000 0.442 292 D N 0.221 120.611 120.400 -0.016 0.000 2.144 292 D HA -0.043 4.593 4.640 -0.006 0.000 0.199 292 D C 1.948 178.242 176.300 -0.010 0.000 0.984 292 D CA 1.467 55.460 54.000 -0.012 0.000 0.834 292 D CB -0.364 40.428 40.800 -0.014 0.000 0.955 292 D HN 0.435 nan 8.370 nan 0.000 0.465 293 A N -0.459 122.354 122.820 -0.012 0.000 2.239 293 A HA 0.346 4.663 4.320 -0.006 0.000 0.209 293 A C 1.816 179.400 177.584 0.000 0.000 1.171 293 A CA 1.267 53.298 52.037 -0.010 0.000 0.768 293 A CB -0.377 18.614 19.000 -0.016 0.000 0.790 293 A HN 0.289 nan 8.150 nan 0.000 0.478 294 G N -1.872 106.932 108.800 0.006 0.000 2.157 294 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.239 294 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.239 294 G C 0.171 175.086 174.900 0.026 0.000 0.982 294 G CA 0.057 45.175 45.100 0.029 0.000 0.650 294 G HN 0.801 nan 8.290 nan 0.000 0.527 295 V N 2.133 122.046 119.914 -0.001 0.000 2.686 295 V HA 0.570 4.686 4.120 -0.006 0.000 0.295 295 V C 1.122 177.196 176.094 -0.033 0.000 1.055 295 V CA 0.196 62.486 62.300 -0.017 0.000 1.050 295 V CB 1.220 33.024 31.823 -0.033 0.000 0.984 295 V HN 0.636 nan 8.190 nan 0.000 0.482 296 I N 0.953 121.497 120.570 -0.044 0.000 2.750 296 I HA 0.713 4.879 4.170 -0.006 0.000 0.308 296 I C 0.152 176.205 176.117 -0.106 0.000 1.016 296 I CA -0.371 60.892 61.300 -0.062 0.000 1.098 296 I CB 1.978 39.953 38.000 -0.042 0.000 1.279 296 I HN 0.496 nan 8.210 nan 0.000 0.454 297 S N 2.030 117.616 115.700 -0.190 0.000 2.584 297 S HA 0.561 5.028 4.470 -0.006 0.000 0.273 297 S C 0.692 175.136 174.600 -0.260 0.000 1.311 297 S CA -0.107 57.876 58.200 -0.361 0.000 1.034 297 S CB 0.906 63.609 63.200 -0.829 0.000 0.939 297 S HN 0.968 nan 8.310 nan 0.000 0.513 298 G N 2.417 111.120 108.800 -0.162 0.000 3.690 298 G HA2 0.363 4.319 3.960 -0.006 0.000 0.283 298 G HA3 0.363 4.319 3.960 -0.006 0.000 0.283 298 G C 0.028 175.008 174.900 0.133 0.000 1.057 298 G CA -0.275 44.855 45.100 0.050 0.000 0.821 298 G HN 0.833 nan 8.290 nan 0.000 0.526 299 Y N 1.221 121.524 120.300 0.005 0.000 2.782 299 Y HA -0.381 4.165 4.550 -0.006 0.000 0.470 299 Y C 1.465 177.372 175.900 0.013 0.000 1.120 299 Y CA 1.687 59.794 58.100 0.011 0.000 2.770 299 Y CB -1.053 37.415 38.460 0.014 0.000 1.147 299 Y HN 0.456 nan 8.280 nan 0.000 0.619 303 P HA -0.170 nan 4.420 nan 0.000 0.216 303 P C 1.645 178.952 177.300 0.011 0.000 1.153 303 P CA 1.643 64.754 63.100 0.019 0.000 0.858 303 P CB 0.111 31.828 31.700 0.029 0.000 0.789 304 E N -0.109 120.011 120.200 -0.133 0.000 2.072 304 E HA -0.131 4.215 4.350 -0.006 0.000 0.191 304 E C 2.019 178.589 176.600 -0.050 0.000 0.985 304 E CA 1.577 57.819 56.400 -0.263 0.000 0.801 304 E CB -1.376 27.859 29.700 -0.775 0.000 0.750 304 E HN 0.161 nan 8.360 nan 0.000 0.452 305 A N 1.780 124.597 122.820 -0.006 0.000 2.019 305 A HA 0.080 4.397 4.320 -0.006 0.000 0.219 305 A C 2.438 180.089 177.584 0.111 0.000 1.164 305 A CA 1.867 53.979 52.037 0.125 0.000 0.644 305 A CB -0.503 18.587 19.000 0.149 0.000 0.805 305 A HN 0.365 nan 8.150 nan 0.000 0.449 306 A N -0.758 122.102 122.820 0.068 0.000 1.970 306 A HA 0.172 4.489 4.320 -0.006 0.000 0.216 306 A C 2.078 179.711 177.584 0.081 0.000 1.170 306 A CA 1.134 53.201 52.037 0.049 0.000 0.645 306 A CB -0.385 18.644 19.000 0.048 0.000 0.816 306 A HN 0.425 nan 8.150 nan 0.000 0.447 307 L N -0.776 120.545 121.223 0.162 0.000 2.109 307 L HA -0.077 4.260 4.340 -0.006 0.000 0.207 307 L C 3.017 180.107 176.870 0.366 0.000 1.086 307 L CA 0.960 55.980 54.840 0.299 0.000 0.760 307 L CB -0.330 41.960 42.059 0.385 0.000 0.910 307 L HN 0.400 nan 8.230 nan 0.000 0.437 308 A N -0.183 122.762 122.820 0.209 0.000 1.877 308 A HA -0.272 4.045 4.320 -0.006 0.000 0.216 308 A C 2.375 179.975 177.584 0.027 0.000 1.186 308 A CA 2.099 54.216 52.037 0.134 0.000 0.620 308 A CB -0.413 18.670 19.000 0.137 0.000 0.822 308 A HN 0.326 nan 8.150 nan 0.000 0.443 309 K N -0.617 119.624 120.400 -0.266 0.000 2.076 309 K HA 0.086 4.403 4.320 -0.006 0.000 0.204 309 K C 1.913 178.386 176.600 -0.213 0.000 1.051 309 K CA 0.760 56.610 56.287 -0.729 0.000 0.949 309 K CB -0.237 31.743 32.500 -0.866 0.000 0.726 309 K HN 0.438 nan 8.250 nan 0.000 0.443 310 L N 0.230 121.409 121.223 -0.073 0.000 2.079 310 L HA -0.215 4.121 4.340 -0.006 0.000 0.210 310 L C 2.160 179.036 176.870 0.010 0.000 1.081 310 L CA 1.488 56.307 54.840 -0.035 0.000 0.752 310 L CB -0.373 41.675 42.059 -0.019 0.000 0.896 310 L HN 0.310 nan 8.230 nan 0.000 0.433 311 H N -2.470 116.636 119.070 0.060 0.000 2.395 311 H HA -0.186 4.365 4.556 -0.009 0.000 0.299 311 H C 1.790 177.194 175.328 0.126 0.000 1.070 311 H CA 1.698 57.823 56.048 0.127 0.000 1.356 311 H CB -0.058 29.876 29.762 0.286 0.000 1.401 311 H HN 0.280 nan 8.280 nan 0.000 0.524 312 Y N 1.087 121.456 120.300 0.115 0.000 2.049 312 Y HA -0.247 4.298 4.550 -0.007 0.000 0.277 312 Y C 1.967 177.869 175.900 0.004 0.000 1.143 312 Y CA 1.687 59.815 58.100 0.047 0.000 1.115 312 Y CB -0.775 37.674 38.460 -0.018 0.000 0.975 312 Y HN 0.105 nan 8.280 nan 0.000 0.487 313 L N -0.421 120.589 121.223 -0.354 0.000 2.056 313 L HA -0.188 4.149 4.340 -0.006 0.000 0.207 313 L C 2.496 179.204 176.870 -0.271 0.000 1.078 313 L CA 1.128 55.687 54.840 -0.467 0.000 0.749 313 L CB -0.576 41.321 42.059 -0.270 0.000 0.901 313 L HN 0.262 nan 8.230 nan 0.000 0.433 314 L N -1.117 120.007 121.223 -0.165 0.000 2.362 314 L HA -0.116 4.220 4.340 -0.006 0.000 0.219 314 L C 2.265 179.076 176.870 -0.099 0.000 1.134 314 L CA 0.549 55.316 54.840 -0.122 0.000 0.807 314 L CB -0.237 41.753 42.059 -0.115 0.000 0.927 314 L HN 0.152 nan 8.230 nan 0.000 0.447 315 S N -1.717 113.927 115.700 -0.092 0.000 2.503 315 S HA 0.038 4.505 4.470 -0.006 0.000 0.217 315 S C 0.799 175.357 174.600 -0.070 0.000 0.999 315 S CA 0.001 58.176 58.200 -0.042 0.000 0.914 315 S CB 0.156 63.380 63.200 0.040 0.000 0.782 315 S HN 0.301 nan 8.310 nan 0.000 0.520 316 Q N 1.558 121.268 119.800 -0.149 0.000 2.316 316 Q HA 0.325 4.662 4.340 -0.006 0.000 0.215 316 Q C -0.342 175.599 176.000 -0.098 0.000 1.020 316 Q CA 0.116 55.838 55.803 -0.135 0.000 0.970 316 Q CB 0.253 28.856 28.738 -0.224 0.000 1.187 316 Q HN 0.086 nan 8.270 nan 0.000 0.546 317 N N 0.045 118.703 118.700 -0.070 0.000 3.301 317 N HA 0.261 4.997 4.740 -0.006 0.000 0.289 317 N C -1.212 174.268 175.510 -0.049 0.000 1.343 317 N CA -0.035 52.985 53.050 -0.050 0.000 1.136 317 N CB 0.159 38.627 38.487 -0.031 0.000 1.402 317 N HN 0.264 nan 8.380 nan 0.000 0.516 318 L N 0.080 121.263 121.223 -0.067 0.000 2.399 318 L HA 0.470 4.806 4.340 -0.006 0.000 0.265 318 L C 0.958 177.807 176.870 -0.035 0.000 1.089 318 L CA -0.877 53.926 54.840 -0.062 0.000 0.802 318 L CB 1.119 43.118 42.059 -0.100 0.000 1.180 318 L HN 0.303 nan 8.230 nan 0.000 0.454 319 S N 0.048 115.738 115.700 -0.016 0.000 2.614 319 S HA 0.018 4.484 4.470 -0.006 0.000 0.265 319 S C 0.890 175.514 174.600 0.040 0.000 1.303 319 S CA -0.281 57.932 58.200 0.023 0.000 1.000 319 S CB 0.498 63.717 63.200 0.031 0.000 0.935 319 S HN 0.608 nan 8.310 nan 0.000 0.551 320 Y N 1.336 121.616 120.300 -0.035 0.000 2.081 320 Y HA -0.180 4.365 4.550 -0.007 0.000 0.280 320 Y C 2.342 178.224 175.900 -0.031 0.000 1.163 320 Y CA 2.394 60.473 58.100 -0.035 0.000 1.135 320 Y CB -0.356 38.086 38.460 -0.030 0.000 0.970 320 Y HN 0.732 nan 8.280 nan 0.000 0.498 321 E N 0.435 120.683 120.200 0.080 0.000 2.077 321 E HA -0.246 4.100 4.350 -0.006 0.000 0.193 321 E C 2.134 178.681 176.600 -0.087 0.000 0.989 321 E CA 1.474 57.868 56.400 -0.009 0.000 0.800 321 E CB -0.402 29.352 29.700 0.091 0.000 0.746 321 E HN 0.719 nan 8.360 nan 0.000 0.452 322 E N 0.596 120.762 120.200 -0.058 0.000 2.085 322 E HA -0.147 4.199 4.350 -0.006 0.000 0.194 322 E C 2.134 178.670 176.600 -0.107 0.000 0.994 322 E CA 1.134 57.495 56.400 -0.064 0.000 0.801 322 E CB 0.195 29.868 29.700 -0.044 0.000 0.743 322 E HN -0.009 nan 8.360 nan 0.000 0.453 323 V N 1.372 121.192 119.914 -0.156 0.000 2.295 323 V HA -0.262 3.855 4.120 -0.006 0.000 0.246 323 V C 2.484 178.459 176.094 -0.198 0.000 1.049 323 V CA 1.923 64.114 62.300 -0.183 0.000 1.024 323 V CB -0.525 31.171 31.823 -0.212 0.000 0.648 323 V HN 0.263 nan 8.190 nan 0.000 0.447 324 K N 0.017 120.241 120.400 -0.294 0.000 2.020 324 K HA -0.243 4.073 4.320 -0.006 0.000 0.212 324 K C 2.281 178.805 176.600 -0.127 0.000 1.050 324 K CA 1.823 57.947 56.287 -0.271 0.000 0.929 324 K CB -0.438 31.841 32.500 -0.368 0.000 0.714 324 K HN 0.435 nan 8.250 nan 0.000 0.443 325 A N 1.473 124.236 122.820 -0.094 0.000 1.892 325 A HA -0.154 4.163 4.320 -0.006 0.000 0.218 325 A C 1.261 178.830 177.584 -0.024 0.000 1.188 325 A CA 1.331 53.344 52.037 -0.039 0.000 0.631 325 A CB -0.304 18.680 19.000 -0.027 0.000 0.822 325 A HN 0.197 nan 8.150 nan 0.000 0.447 329 Q N 1.050 120.864 119.800 0.024 0.000 2.342 329 Q HA 0.524 4.860 4.340 -0.006 0.000 0.267 329 Q C -0.845 175.165 176.000 0.017 0.000 1.038 329 Q CA -0.571 55.234 55.803 0.003 0.000 0.832 329 Q CB 1.977 30.725 28.738 0.017 0.000 1.323 329 Q HN -0.012 nan 8.270 nan 0.000 0.448 330 V N 6.136 126.046 119.914 -0.007 0.000 2.439 330 V HA 0.032 4.148 4.120 -0.006 0.000 0.271 330 V C 0.864 176.991 176.094 0.055 0.000 1.040 330 V CA 0.402 62.710 62.300 0.014 0.000 1.002 330 V CB 0.454 32.261 31.823 -0.026 0.000 1.000 330 V HN 0.853 nan 8.190 nan 0.000 0.477 331 L N 4.564 125.860 121.223 0.121 0.000 2.500 331 L HA 0.341 4.677 4.340 -0.006 0.000 0.219 331 L C 1.248 178.154 176.870 0.059 0.000 1.057 331 L CA 0.286 55.204 54.840 0.131 0.000 0.854 331 L CB 0.148 42.352 42.059 0.241 0.000 1.078 331 L HN 0.522 nan 8.230 nan 0.000 0.480 332 R N -0.025 120.487 120.500 0.020 0.000 2.569 332 R HA 0.260 4.597 4.340 -0.006 0.000 0.429 332 R C 0.518 176.758 176.300 -0.101 0.000 0.994 332 R CA 0.530 56.563 56.100 -0.113 0.000 1.089 332 R CB 0.779 30.868 30.300 -0.351 0.000 1.420 332 R HN 0.231 nan 8.270 nan 0.000 0.615 333 G N 1.876 110.656 108.800 -0.034 0.000 2.153 333 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.252 333 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.252 333 G C 0.391 175.281 174.900 -0.016 0.000 0.994 333 G CA 0.948 46.032 45.100 -0.027 0.000 0.698 333 G HN 0.520 nan 8.290 nan 0.000 0.521 337 L N 0.000 121.052 121.223 -0.285 0.000 2.949 337 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 337 L CA 0.000 54.622 54.840 -0.364 0.000 0.813 337 L CB 0.000 41.928 42.059 -0.219 0.000 0.961 337 L HN 0.000 nan 8.230 nan 0.000 0.502