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 1nd0_1_F DATA FIRST_RESID 1 DATA SEQUENCE RVQLQQSGPG LVKPSQSLSL TcTVTGYSIT SDFANWIRQF PGNKLEWMGY DATA SEQUENCE INYSGFTSHN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAGLLWYDA DATA SEQUENCE GSWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPRGP T 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.352 176.300 0.087 0.000 0.893 1 R CA 0.000 56.157 56.100 0.095 0.000 0.921 1 R CB 0.000 30.340 30.300 0.067 0.000 0.687 2 V N 1.789 121.738 119.914 0.059 0.000 2.546 2 V HA 0.379 4.500 4.120 0.001 0.000 0.284 2 V C -0.903 175.166 176.094 -0.041 0.000 1.050 2 V CA 0.320 62.607 62.300 -0.021 0.000 0.981 2 V CB 1.362 33.043 31.823 -0.237 0.000 0.990 2 V HN 0.548 nan 8.190 nan 0.000 0.474 3 Q N 5.568 125.348 119.800 -0.034 0.000 2.305 3 Q HA 0.544 4.885 4.340 0.001 0.000 0.271 3 Q C -1.780 174.202 176.000 -0.030 0.000 1.046 3 Q CA -0.737 55.055 55.803 -0.019 0.000 0.798 3 Q CB 2.504 31.245 28.738 0.004 0.000 1.286 3 Q HN 0.623 nan 8.270 nan 0.000 0.435 4 L N 1.532 122.741 121.223 -0.023 0.000 2.330 4 L HA 0.532 4.873 4.340 0.001 0.000 0.271 4 L C -0.474 176.383 176.870 -0.022 0.000 1.013 4 L CA -0.332 54.485 54.840 -0.038 0.000 0.816 4 L CB 1.674 43.702 42.059 -0.051 0.000 1.287 4 L HN 0.547 nan 8.230 nan 0.000 0.435 5 Q N 1.259 121.025 119.800 -0.058 0.000 2.275 5 Q HA 0.445 4.786 4.340 0.001 0.000 0.258 5 Q C -1.652 174.308 176.000 -0.066 0.000 0.960 5 Q CA -0.745 55.037 55.803 -0.035 0.000 0.801 5 Q CB 1.836 30.559 28.738 -0.025 0.000 1.302 5 Q HN 0.611 nan 8.270 nan 0.000 0.433 6 Q N 0.914 120.702 119.800 -0.021 0.000 2.221 6 Q HA 0.667 5.008 4.340 0.001 0.000 0.242 6 Q C -0.852 175.149 176.000 0.001 0.000 0.940 6 Q CA -0.304 55.501 55.803 0.004 0.000 0.896 6 Q CB 1.968 30.765 28.738 0.099 0.000 1.226 6 Q HN 0.613 nan 8.270 nan 0.000 0.463 7 S N -1.002 114.700 115.700 0.004 0.000 2.550 7 S HA 0.954 5.425 4.470 0.001 0.000 0.270 7 S C -0.452 174.133 174.600 -0.026 0.000 1.145 7 S CA -0.246 57.944 58.200 -0.016 0.000 0.852 7 S CB 1.990 65.178 63.200 -0.020 0.000 1.119 7 S HN 1.035 nan 8.310 nan 0.000 0.465 8 G N 0.784 109.554 108.800 -0.050 0.000 2.315 8 G HA2 0.544 4.505 3.960 0.001 0.000 0.294 8 G HA3 0.544 4.505 3.960 0.001 0.000 0.294 8 G C -3.520 171.327 174.900 -0.089 0.000 1.300 8 G CA -0.734 44.319 45.100 -0.079 0.000 0.843 8 G HN 0.754 nan 8.290 nan 0.000 0.527 9 P HA 0.420 nan 4.420 nan 0.000 0.274 9 P C 0.850 178.087 177.300 -0.105 0.000 1.237 9 P CA 0.458 63.499 63.100 -0.099 0.000 0.793 9 P CB 1.207 32.848 31.700 -0.099 0.000 0.977 10 G N -0.039 108.701 108.800 -0.100 0.000 2.762 10 G HA2 0.239 4.199 3.960 0.001 0.000 0.209 10 G HA3 0.239 4.199 3.960 0.001 0.000 0.209 10 G C -0.353 174.485 174.900 -0.103 0.000 1.134 10 G CA 0.322 45.360 45.100 -0.103 0.000 0.781 10 G HN 0.416 nan 8.290 nan 0.000 0.528 11 L N 0.870 122.040 121.223 -0.089 0.000 2.408 11 L HA 0.794 5.135 4.340 0.001 0.000 0.268 11 L C -1.346 175.505 176.870 -0.032 0.000 0.986 11 L CA -1.014 53.791 54.840 -0.057 0.000 0.820 11 L CB 2.532 44.565 42.059 -0.044 0.000 1.303 11 L HN -0.140 nan 8.230 nan 0.000 0.411 12 V N 4.004 123.912 119.914 -0.010 0.000 2.841 12 V HA 0.516 4.637 4.120 0.001 0.000 0.310 12 V C -0.522 175.583 176.094 0.019 0.000 1.090 12 V CA -0.956 61.336 62.300 -0.015 0.000 0.930 12 V CB 2.317 34.110 31.823 -0.050 0.000 1.014 12 V HN 0.710 nan 8.190 nan 0.000 0.425 13 K N 3.593 124.002 120.400 0.015 0.000 2.144 13 K HA 0.467 4.788 4.320 0.001 0.000 0.270 13 K C -2.634 173.975 176.600 0.016 0.000 1.005 13 K CA -1.651 54.653 56.287 0.028 0.000 0.932 13 K CB 0.987 33.501 32.500 0.024 0.000 1.021 13 K HN 0.351 nan 8.250 nan 0.000 0.462 14 P HA -0.160 nan 4.420 nan 0.000 0.264 14 P C 0.097 177.399 177.300 0.003 0.000 1.179 14 P CA 0.909 64.018 63.100 0.016 0.000 0.763 14 P CB 0.511 32.223 31.700 0.019 0.000 0.806 15 S N -0.363 115.336 115.700 -0.002 0.000 2.691 15 S HA -0.246 4.225 4.470 0.001 0.000 0.262 15 S C 0.351 174.938 174.600 -0.020 0.000 1.284 15 S CA 0.879 59.073 58.200 -0.010 0.000 1.372 15 S CB -2.192 61.003 63.200 -0.008 0.000 1.693 15 S HN 0.581 nan 8.310 nan 0.000 0.647 16 Q N 1.070 120.856 119.800 -0.023 0.000 2.222 16 Q HA 0.692 5.033 4.340 0.001 0.000 0.211 16 Q C -0.267 175.701 176.000 -0.053 0.000 1.013 16 Q CA -0.263 55.518 55.803 -0.036 0.000 0.993 16 Q CB 0.848 29.566 28.738 -0.034 0.000 1.151 16 Q HN 0.425 nan 8.270 nan 0.000 0.544 17 S N 0.756 116.415 115.700 -0.068 0.000 2.508 17 S HA 0.374 4.845 4.470 0.001 0.000 0.284 17 S C -0.639 173.889 174.600 -0.120 0.000 1.192 17 S CA -0.676 57.468 58.200 -0.094 0.000 1.070 17 S CB 0.576 63.719 63.200 -0.094 0.000 1.004 17 S HN 0.363 nan 8.310 nan 0.000 0.493 18 L N 2.967 124.092 121.223 -0.164 0.000 2.289 18 L HA 0.570 4.911 4.340 0.001 0.000 0.285 18 L C -0.259 176.460 176.870 -0.253 0.000 1.049 18 L CA -0.180 54.524 54.840 -0.227 0.000 0.804 18 L CB 1.463 43.334 42.059 -0.314 0.000 1.195 18 L HN 0.670 nan 8.230 nan 0.000 0.428 19 S N 6.073 121.633 115.700 -0.233 0.000 2.659 19 S HA 0.626 5.097 4.470 0.001 0.000 0.312 19 S C -0.930 173.544 174.600 -0.210 0.000 1.114 19 S CA -0.662 57.416 58.200 -0.204 0.000 1.063 19 S CB 0.703 63.826 63.200 -0.129 0.000 0.996 19 S HN 0.563 nan 8.310 nan 0.000 0.478 20 L N 3.401 124.454 121.223 -0.282 0.000 2.333 20 L HA 0.696 5.037 4.340 0.001 0.000 0.269 20 L C -0.103 176.764 176.870 -0.005 0.000 1.010 20 L CA -0.809 53.882 54.840 -0.249 0.000 0.818 20 L CB 2.542 44.258 42.059 -0.572 0.000 1.306 20 L HN 0.508 nan 8.230 nan 0.000 0.430 21 T N -0.010 114.592 114.554 0.080 0.000 2.893 21 T HA 0.372 4.722 4.350 0.001 0.000 0.291 21 T C -1.335 173.308 174.700 -0.094 0.000 1.028 21 T CA -0.406 61.692 62.100 -0.002 0.000 0.995 21 T CB 1.910 70.788 68.868 0.018 0.000 1.051 21 T HN 0.635 nan 8.240 nan 0.000 0.470 22 c N 3.302 121.615 118.600 -0.478 0.000 2.383 22 c HA 0.647 5.218 4.570 0.001 0.000 0.330 22 c C 0.028 173.823 174.090 -0.492 0.000 1.168 22 c CA -0.310 55.647 56.329 -0.620 0.000 1.374 22 c CB -0.622 41.035 42.510 -1.421 0.000 2.014 22 c HN 0.939 nan 8.230 nan 0.000 0.439 23 T N 5.440 119.841 114.554 -0.256 0.000 2.771 23 T HA 0.475 4.826 4.350 0.001 0.000 0.291 23 T C -0.095 174.555 174.700 -0.083 0.000 0.954 23 T CA -0.227 61.787 62.100 -0.143 0.000 1.045 23 T CB 1.077 69.894 68.868 -0.085 0.000 0.917 23 T HN 0.576 nan 8.240 nan 0.000 0.484 24 V N 4.360 124.258 119.914 -0.028 0.000 2.435 24 V HA 0.699 4.819 4.120 0.001 0.000 0.290 24 V C 0.518 176.617 176.094 0.009 0.000 1.030 24 V CA -0.823 61.477 62.300 0.000 0.000 0.881 24 V CB 1.602 33.447 31.823 0.037 0.000 0.983 24 V HN 1.110 nan 8.190 nan 0.000 0.445 25 T N -0.100 114.458 114.554 0.007 0.000 2.906 25 T HA 0.699 5.050 4.350 0.001 0.000 0.295 25 T C 0.669 175.394 174.700 0.041 0.000 1.061 25 T CA 0.003 62.116 62.100 0.022 0.000 1.000 25 T CB 1.774 70.650 68.868 0.013 0.000 1.103 25 T HN 1.774 nan 8.240 nan 0.000 0.486 26 G N 0.004 108.836 108.800 0.053 0.000 2.159 26 G HA2 -0.176 3.785 3.960 0.001 0.000 0.256 26 G HA3 -0.176 3.785 3.960 0.001 0.000 0.256 26 G C -0.270 174.729 174.900 0.164 0.000 0.977 26 G CA 0.475 45.623 45.100 0.081 0.000 0.652 26 G HN 1.265 nan 8.290 nan 0.000 0.531 27 Y N -0.550 119.749 120.300 -0.002 0.000 2.583 27 Y HA 0.506 5.057 4.550 0.002 0.000 0.330 27 Y C -0.218 175.695 175.900 0.022 0.000 1.185 27 Y CA -0.273 57.841 58.100 0.023 0.000 1.107 27 Y CB 1.034 39.508 38.460 0.024 0.000 1.344 27 Y HN 0.489 nan 8.280 nan 0.000 0.463 28 S N 4.358 120.129 115.700 0.119 0.000 2.545 28 S HA 0.290 4.761 4.470 0.001 0.000 0.275 28 S C 1.294 176.055 174.600 0.269 0.000 1.299 28 S CA -0.201 58.082 58.200 0.138 0.000 1.048 28 S CB 0.104 63.328 63.200 0.040 0.000 0.938 28 S HN 0.654 nan 8.310 nan 0.000 0.496 29 I N 2.794 123.464 120.570 0.167 0.000 3.001 29 I HA 0.034 4.204 4.170 0.001 0.000 0.268 29 I C 1.433 177.650 176.117 0.168 0.000 1.267 29 I CA 0.971 62.352 61.300 0.135 0.000 1.472 29 I CB -0.950 37.085 38.000 0.058 0.000 1.089 29 I HN 0.665 nan 8.210 nan 0.000 0.468 30 T N -1.848 112.809 114.554 0.171 0.000 3.324 30 T HA 0.297 4.648 4.350 0.001 0.000 0.250 30 T C 0.422 175.267 174.700 0.242 0.000 1.059 30 T CA -0.366 61.845 62.100 0.185 0.000 0.951 30 T CB -0.413 68.529 68.868 0.123 0.000 1.030 30 T HN 0.259 nan 8.240 nan 0.000 0.576 31 S N 1.511 117.379 115.700 0.280 0.000 2.614 31 S HA 0.447 4.918 4.470 0.001 0.000 0.288 31 S C -0.164 174.538 174.600 0.170 0.000 1.137 31 S CA -0.792 57.521 58.200 0.189 0.000 0.992 31 S CB 1.700 65.035 63.200 0.225 0.000 1.026 31 S HN 0.349 nan 8.310 nan 0.000 0.486 32 D N 0.535 120.737 120.400 -0.330 0.000 3.324 32 D HA -0.218 4.423 4.640 0.001 0.000 0.183 32 D C 0.224 176.418 176.300 -0.178 0.000 1.646 32 D CA 2.124 55.882 54.000 -0.404 0.000 2.139 32 D CB -0.984 39.587 40.800 -0.381 0.000 1.346 32 D HN 0.502 nan 8.370 nan 0.000 0.405 33 F N 1.304 121.276 119.950 0.036 0.000 2.352 33 F HA 0.547 5.074 4.527 0.001 0.000 0.304 33 F C 1.311 177.186 175.800 0.124 0.000 1.215 33 F CA 0.190 58.216 58.000 0.043 0.000 1.121 33 F CB 0.527 39.454 39.000 -0.121 0.000 1.329 33 F HN 0.112 nan 8.300 nan 0.000 0.528 34 A N 0.115 123.105 122.820 0.283 0.000 2.793 34 A HA 0.818 5.139 4.320 0.001 0.000 0.236 34 A C -1.062 176.505 177.584 -0.027 0.000 1.242 34 A CA -0.629 51.458 52.037 0.084 0.000 0.885 34 A CB 1.416 20.426 19.000 0.016 0.000 1.436 34 A HN 0.737 nan 8.150 nan 0.000 0.483 35 N N -2.478 116.165 118.700 -0.095 0.000 4.104 35 N HA 0.142 4.883 4.740 0.001 0.000 0.214 35 N C -2.323 173.176 175.510 -0.018 0.000 1.270 35 N CA -0.189 52.921 53.050 0.100 0.000 0.894 35 N CB 0.716 39.312 38.487 0.182 0.000 1.495 35 N HN 0.664 nan 8.380 nan 0.000 0.506 36 W N 1.632 123.000 121.300 0.114 0.000 2.538 36 W HA 0.694 5.354 4.660 0.001 0.000 0.322 36 W C -0.315 176.184 176.519 -0.032 0.000 1.028 36 W CA -0.421 56.960 57.345 0.060 0.000 1.228 36 W CB 1.148 30.639 29.460 0.052 0.000 1.356 36 W HN 0.274 nan 8.180 nan 0.000 0.452 37 I N 3.939 124.670 120.570 0.268 0.000 2.730 37 I HA 0.556 4.727 4.170 0.001 0.000 0.298 37 I C -0.314 175.906 176.117 0.171 0.000 1.089 37 I CA -1.357 60.052 61.300 0.181 0.000 1.041 37 I CB 2.170 40.253 38.000 0.138 0.000 1.235 37 I HN 0.366 nan 8.210 nan 0.000 0.423 38 R N 3.677 124.149 120.500 -0.047 0.000 2.807 38 R HA 0.686 5.027 4.340 0.001 0.000 0.276 38 R C -1.326 174.748 176.300 -0.377 0.000 0.979 38 R CA -0.947 54.900 56.100 -0.422 0.000 0.928 38 R CB 2.021 31.673 30.300 -1.080 0.000 1.191 38 R HN 0.582 nan 8.270 nan 0.000 0.471 39 Q N 2.411 121.975 119.800 -0.394 0.000 2.325 39 Q HA 0.353 4.693 4.340 0.001 0.000 0.270 39 Q C -1.493 174.276 176.000 -0.385 0.000 1.020 39 Q CA -0.732 54.933 55.803 -0.231 0.000 0.785 39 Q CB 1.150 29.951 28.738 0.106 0.000 1.259 39 Q HN 0.530 nan 8.270 nan 0.000 0.452 40 F N 3.622 123.578 119.950 0.010 0.000 2.368 40 F HA 0.333 4.864 4.527 0.006 0.000 0.315 40 F C -1.196 174.622 175.800 0.029 0.000 1.145 40 F CA -1.968 56.036 58.000 0.008 0.000 1.095 40 F CB -0.030 38.979 39.000 0.016 0.000 1.286 40 F HN 0.600 nan 8.300 nan 0.000 0.530 41 P HA -0.165 nan 4.420 nan 0.000 0.216 41 P C 1.344 178.724 177.300 0.132 0.000 1.154 41 P CA 2.045 65.240 63.100 0.158 0.000 0.865 41 P CB -0.039 31.750 31.700 0.148 0.000 0.789 42 G N -1.547 107.338 108.800 0.142 0.000 2.956 42 G HA2 -0.098 3.863 3.960 0.001 0.000 0.207 42 G HA3 -0.098 3.863 3.960 0.001 0.000 0.207 42 G C 0.213 175.177 174.900 0.107 0.000 1.162 42 G CA -0.037 45.127 45.100 0.105 0.000 0.796 42 G HN 0.171 nan 8.290 nan 0.000 0.527 43 N N -0.537 118.239 118.700 0.125 0.000 2.815 43 N HA -0.126 4.614 4.740 0.001 0.000 0.249 43 N C -0.037 175.547 175.510 0.123 0.000 1.114 43 N CA 0.920 54.034 53.050 0.106 0.000 0.717 43 N CB -0.786 37.743 38.487 0.071 0.000 1.074 43 N HN 0.426 nan 8.380 nan 0.000 0.555 44 K N 1.287 121.799 120.400 0.187 0.000 2.201 44 K HA 0.398 4.719 4.320 0.001 0.000 0.278 44 K C -0.050 176.691 176.600 0.235 0.000 1.027 44 K CA -0.271 56.142 56.287 0.209 0.000 0.909 44 K CB 0.761 33.404 32.500 0.240 0.000 1.062 44 K HN 0.179 nan 8.250 nan 0.000 0.465 45 L N 2.976 124.313 121.223 0.191 0.000 2.322 45 L HA 0.412 4.753 4.340 0.001 0.000 0.279 45 L C 0.157 177.164 176.870 0.229 0.000 1.036 45 L CA -0.438 54.515 54.840 0.188 0.000 0.807 45 L CB 1.423 43.601 42.059 0.198 0.000 1.226 45 L HN 0.670 nan 8.230 nan 0.000 0.433 46 E N 1.923 122.250 120.200 0.211 0.000 2.275 46 E HA 0.153 4.504 4.350 0.001 0.000 0.270 46 E C -1.824 174.931 176.600 0.258 0.000 0.882 46 E CA -0.789 55.764 56.400 0.256 0.000 0.758 46 E CB 1.572 31.454 29.700 0.303 0.000 1.195 46 E HN 0.493 nan 8.360 nan 0.000 0.419 47 W N 7.223 128.606 121.300 0.138 0.000 2.345 47 W HA 0.234 4.893 4.660 -0.000 0.000 0.308 47 W C 0.110 176.714 176.519 0.141 0.000 1.273 47 W CA -0.179 57.246 57.345 0.133 0.000 1.243 47 W CB 0.737 30.270 29.460 0.121 0.000 1.260 47 W HN 0.720 nan 8.180 nan 0.000 0.509 48 M N 4.678 123.949 119.600 -0.548 0.000 2.429 48 M HA 0.325 4.806 4.480 0.001 0.000 0.265 48 M C 1.097 176.760 176.300 -1.061 0.000 1.120 48 M CA 1.312 56.288 55.300 -0.539 0.000 1.173 48 M CB -0.114 32.388 32.600 -0.164 0.000 1.343 48 M HN 0.579 nan 8.290 nan 0.000 0.464 49 G N -0.689 107.336 108.800 -1.291 0.000 2.324 49 G HA2 0.370 4.331 3.960 0.001 0.000 0.293 49 G HA3 0.370 4.331 3.960 0.001 0.000 0.293 49 G C -2.247 172.629 174.900 -0.039 0.000 1.297 49 G CA -0.753 43.784 45.100 -0.938 0.000 0.853 49 G HN 0.272 nan 8.290 nan 0.000 0.535 50 Y N -1.720 118.716 120.300 0.227 0.000 2.705 50 Y HA 0.881 5.432 4.550 0.002 0.000 0.332 50 Y C -1.220 174.758 175.900 0.129 0.000 1.221 50 Y CA -2.178 56.057 58.100 0.226 0.000 1.059 50 Y CB 1.529 40.194 38.460 0.342 0.000 1.298 50 Y HN 0.983 nan 8.280 nan 0.000 0.459 51 I N 3.305 124.136 120.570 0.434 0.000 2.586 51 I HA 0.378 4.549 4.170 0.001 0.000 0.288 51 I C -1.626 174.545 176.117 0.089 0.000 1.147 51 I CA -0.656 60.786 61.300 0.236 0.000 1.047 51 I CB 1.340 39.407 38.000 0.110 0.000 1.244 51 I HN 0.966 nan 8.210 nan 0.000 0.429 52 N N 5.508 124.217 118.700 0.015 0.000 2.476 52 N HA 0.128 4.869 4.740 0.001 0.000 0.287 52 N C 0.788 176.153 175.510 -0.242 0.000 1.262 52 N CA 0.100 53.026 53.050 -0.205 0.000 0.980 52 N CB 0.012 38.119 38.487 -0.633 0.000 1.163 52 N HN 0.654 nan 8.380 nan 0.000 0.592 53 Y N -2.085 118.138 120.300 -0.128 0.000 2.241 53 Y HA -0.105 4.446 4.550 0.001 0.000 0.286 53 Y C 1.853 177.715 175.900 -0.062 0.000 1.166 53 Y CA 1.389 59.451 58.100 -0.064 0.000 1.203 53 Y CB -1.144 37.292 38.460 -0.041 0.000 0.977 53 Y HN 0.490 nan 8.280 nan 0.000 0.529 54 S N -0.688 114.582 115.700 -0.717 0.000 2.575 54 S HA 0.429 4.900 4.470 0.001 0.000 0.215 54 S C 1.654 176.153 174.600 -0.169 0.000 0.966 54 S CA 0.116 58.097 58.200 -0.366 0.000 0.911 54 S CB -0.349 62.555 63.200 -0.494 0.000 0.780 54 S HN 1.116 nan 8.310 nan 0.000 0.514 55 G N 0.676 109.398 108.800 -0.129 0.000 2.176 55 G HA2 -0.270 3.691 3.960 0.001 0.000 0.253 55 G HA3 -0.270 3.691 3.960 0.001 0.000 0.253 55 G C -0.169 174.758 174.900 0.045 0.000 0.979 55 G CA -0.002 45.089 45.100 -0.014 0.000 0.641 55 G HN 0.614 nan 8.290 nan 0.000 0.530 56 F N 3.434 123.297 119.950 -0.145 0.000 2.484 56 F HA 0.561 5.089 4.527 0.001 0.000 0.360 56 F C 1.009 176.867 175.800 0.097 0.000 1.101 56 F CA 0.399 58.366 58.000 -0.055 0.000 1.251 56 F CB 0.942 39.855 39.000 -0.144 0.000 1.132 56 F HN 0.349 nan 8.300 nan 0.000 0.570 57 T N 1.871 115.967 114.554 -0.763 0.000 2.942 57 T HA 0.689 5.040 4.350 0.001 0.000 0.289 57 T C -0.679 173.552 174.700 -0.782 0.000 1.044 57 T CA -0.869 60.925 62.100 -0.509 0.000 1.023 57 T CB 1.579 70.327 68.868 -0.199 0.000 1.123 57 T HN 0.725 nan 8.240 nan 0.000 0.512 58 S N 1.048 116.417 115.700 -0.553 0.000 2.563 58 S HA 0.466 4.937 4.470 0.001 0.000 0.279 58 S C -1.563 172.880 174.600 -0.262 0.000 1.155 58 S CA -0.864 57.061 58.200 -0.459 0.000 0.928 58 S CB 0.609 63.478 63.200 -0.552 0.000 1.107 58 S HN 1.175 nan 8.310 nan 0.000 0.462 59 H N 2.554 121.519 119.070 -0.174 0.000 2.895 59 H HA 0.512 5.069 4.556 0.001 0.000 0.373 59 H C -0.699 174.553 175.328 -0.126 0.000 1.174 59 H CA -0.906 54.959 56.048 -0.304 0.000 1.144 59 H CB 1.029 30.642 29.762 -0.249 0.000 1.793 59 H HN 0.550 nan 8.280 nan 0.000 0.551 60 N N 1.736 120.349 118.700 -0.146 0.000 2.458 60 N HA 0.003 4.744 4.740 0.001 0.000 0.258 60 N C -1.732 173.853 175.510 0.125 0.000 1.219 60 N CA -1.121 51.997 53.050 0.114 0.000 0.902 60 N CB 1.026 39.561 38.487 0.079 0.000 1.076 60 N HN 0.443 nan 8.380 nan 0.000 0.455 61 P HA -0.070 nan 4.420 nan 0.000 0.226 61 P C 1.102 178.458 177.300 0.094 0.000 1.153 61 P CA 0.934 64.090 63.100 0.093 0.000 0.777 61 P CB 0.108 31.848 31.700 0.068 0.000 0.794 62 S N -1.047 114.712 115.700 0.098 0.000 2.500 62 S HA -0.062 4.409 4.470 0.001 0.000 0.239 62 S C 1.355 175.997 174.600 0.070 0.000 0.989 62 S CA 0.926 59.175 58.200 0.081 0.000 0.951 62 S CB -1.151 62.106 63.200 0.094 0.000 0.759 62 S HN 0.164 nan 8.310 nan 0.000 0.523 63 L N 0.363 121.631 121.223 0.075 0.000 2.857 63 L HA 0.357 4.698 4.340 0.001 0.000 0.249 63 L C 0.638 177.529 176.870 0.036 0.000 1.172 63 L CA -0.502 54.363 54.840 0.042 0.000 0.980 63 L CB -0.072 41.990 42.059 0.006 0.000 1.299 63 L HN 0.152 nan 8.230 nan 0.000 0.535 64 K N 1.964 122.412 120.400 0.081 0.000 2.539 64 K HA -0.202 4.119 4.320 0.001 0.000 0.271 64 K C 1.208 177.827 176.600 0.031 0.000 1.004 64 K CA 1.062 57.404 56.287 0.092 0.000 1.117 64 K CB 0.288 32.834 32.500 0.076 0.000 0.815 64 K HN 0.412 nan 8.250 nan 0.000 0.481 65 S N 2.244 117.958 115.700 0.023 0.000 3.319 65 S HA -0.261 4.210 4.470 0.001 0.000 0.319 65 S C 0.518 175.080 174.600 -0.064 0.000 1.236 65 S CA 1.701 59.886 58.200 -0.024 0.000 0.964 65 S CB -1.182 62.019 63.200 0.001 0.000 1.040 65 S HN 0.902 nan 8.310 nan 0.000 0.620 66 R N -0.631 119.812 120.500 -0.094 0.000 2.453 66 R HA 0.524 4.865 4.340 0.001 0.000 0.233 66 R C 0.709 176.918 176.300 -0.152 0.000 0.895 66 R CA 0.417 56.458 56.100 -0.097 0.000 1.028 66 R CB 0.589 30.851 30.300 -0.063 0.000 1.255 66 R HN 0.658 nan 8.270 nan 0.000 0.571 67 I N 0.423 120.851 120.570 -0.235 0.000 2.562 67 I HA 0.296 4.467 4.170 0.001 0.000 0.301 67 I C -1.067 174.841 176.117 -0.348 0.000 1.003 67 I CA -0.446 60.677 61.300 -0.295 0.000 1.127 67 I CB 2.041 39.846 38.000 -0.325 0.000 1.304 67 I HN -0.143 nan 8.210 nan 0.000 0.446 68 S N 7.152 122.708 115.700 -0.240 0.000 2.614 68 S HA 0.612 5.083 4.470 0.001 0.000 0.275 68 S C -1.125 173.435 174.600 -0.067 0.000 1.161 68 S CA -0.572 57.531 58.200 -0.162 0.000 0.969 68 S CB 1.037 64.166 63.200 -0.118 0.000 1.059 68 S HN 0.469 nan 8.310 nan 0.000 0.482 69 I N 4.620 125.200 120.570 0.017 0.000 2.411 69 I HA 0.401 4.572 4.170 0.001 0.000 0.284 69 I C 0.274 176.515 176.117 0.206 0.000 1.012 69 I CA -0.384 61.024 61.300 0.180 0.000 1.119 69 I CB 2.011 40.164 38.000 0.256 0.000 1.261 69 I HN 0.727 nan 8.210 nan 0.000 0.448 70 T N 3.252 117.982 114.554 0.293 0.000 2.883 70 T HA 0.835 5.186 4.350 0.001 0.000 0.284 70 T C -0.453 174.536 174.700 0.481 0.000 1.041 70 T CA -0.966 61.300 62.100 0.277 0.000 1.007 70 T CB 2.340 71.298 68.868 0.150 0.000 1.220 70 T HN 0.730 nan 8.240 nan 0.000 0.552 71 R N -0.436 120.300 120.500 0.394 0.000 2.799 71 R HA 0.687 5.027 4.340 0.001 0.000 0.270 71 R C -1.909 174.634 176.300 0.405 0.000 1.010 71 R CA -0.911 55.466 56.100 0.462 0.000 0.916 71 R CB 1.525 31.989 30.300 0.274 0.000 1.228 71 R HN 0.605 nan 8.270 nan 0.000 0.469 72 D N 1.532 122.196 120.400 0.439 0.000 2.378 72 D HA 0.070 4.711 4.640 0.001 0.000 0.265 72 D C 0.511 176.930 176.300 0.199 0.000 1.229 72 D CA -0.358 53.828 54.000 0.310 0.000 0.914 72 D CB 1.619 42.669 40.800 0.418 0.000 1.140 72 D HN 0.715 nan 8.370 nan 0.000 0.516 73 T N -0.436 114.205 114.554 0.144 0.000 2.897 73 T HA -0.139 4.212 4.350 0.001 0.000 0.271 73 T C 1.707 176.460 174.700 0.088 0.000 1.084 73 T CA 1.059 63.223 62.100 0.107 0.000 1.123 73 T CB 0.044 68.963 68.868 0.086 0.000 0.865 73 T HN 0.121 nan 8.240 nan 0.000 0.496 74 S N 1.715 117.468 115.700 0.089 0.000 2.383 74 S HA 0.033 4.504 4.470 0.001 0.000 0.227 74 S C 1.779 176.421 174.600 0.070 0.000 1.026 74 S CA 0.793 59.035 58.200 0.070 0.000 0.981 74 S CB -0.129 63.110 63.200 0.064 0.000 0.818 74 S HN 0.621 nan 8.310 nan 0.000 0.472 75 K N 0.887 121.342 120.400 0.091 0.000 2.372 75 K HA 0.242 4.563 4.320 0.001 0.000 0.200 75 K C -0.088 176.551 176.600 0.065 0.000 1.022 75 K CA -0.147 56.187 56.287 0.078 0.000 1.125 75 K CB 0.051 32.611 32.500 0.100 0.000 0.855 75 K HN 0.185 nan 8.250 nan 0.000 0.524 76 N N 2.721 121.466 118.700 0.076 0.000 2.725 76 N HA -0.205 4.536 4.740 0.001 0.000 0.251 76 N C -1.374 174.170 175.510 0.057 0.000 1.031 76 N CA 0.841 53.934 53.050 0.071 0.000 0.720 76 N CB -0.632 37.888 38.487 0.055 0.000 0.930 76 N HN 0.347 nan 8.380 nan 0.000 0.543 77 Q N -0.205 119.622 119.800 0.044 0.000 2.413 77 Q HA 0.661 5.002 4.340 0.001 0.000 0.276 77 Q C -0.566 175.364 176.000 -0.115 0.000 1.099 77 Q CA -0.973 54.756 55.803 -0.124 0.000 0.814 77 Q CB 1.421 29.948 28.738 -0.352 0.000 1.379 77 Q HN 0.288 nan 8.270 nan 0.000 0.436 78 F N -1.113 118.528 119.950 -0.514 0.000 2.611 78 F HA 0.867 5.394 4.527 0.001 0.000 0.324 78 F C -1.262 174.271 175.800 -0.446 0.000 1.061 78 F CA -1.291 56.537 58.000 -0.286 0.000 0.954 78 F CB 0.952 39.912 39.000 -0.066 0.000 1.301 78 F HN 0.385 nan 8.300 nan 0.000 0.482 79 F N 0.634 120.841 119.950 0.428 0.000 2.675 79 F HA 0.771 5.298 4.527 0.001 0.000 0.324 79 F C -1.179 174.832 175.800 0.353 0.000 1.106 79 F CA -1.191 57.022 58.000 0.354 0.000 0.970 79 F CB 1.775 40.845 39.000 0.117 0.000 1.385 79 F HN 0.619 nan 8.300 nan 0.000 0.489 80 L N 1.435 122.642 121.223 -0.026 0.000 2.408 80 L HA 0.610 4.951 4.340 0.001 0.000 0.268 80 L C -1.359 175.305 176.870 -0.343 0.000 0.986 80 L CA -0.178 54.339 54.840 -0.537 0.000 0.820 80 L CB 1.882 42.981 42.059 -1.600 0.000 1.303 80 L HN 0.517 nan 8.230 nan 0.000 0.411 81 Q N 3.699 123.340 119.800 -0.265 0.000 2.347 81 Q HA 0.847 5.188 4.340 0.001 0.000 0.271 81 Q C -1.583 174.281 176.000 -0.227 0.000 1.064 81 Q CA -0.464 55.209 55.803 -0.217 0.000 0.800 81 Q CB 2.725 31.374 28.738 -0.149 0.000 1.304 81 Q HN 0.753 nan 8.270 nan 0.000 0.438 82 V N -1.349 118.553 119.914 -0.021 0.000 3.121 82 V HA 0.770 4.891 4.120 0.001 0.000 0.263 82 V C -0.960 175.142 176.094 0.014 0.000 1.795 82 V CA -0.624 61.675 62.300 -0.002 0.000 0.979 82 V CB 1.398 33.213 31.823 -0.013 0.000 1.335 82 V HN 0.866 nan 8.190 nan 0.000 0.462 83 T N -2.273 112.302 114.554 0.034 0.000 2.838 83 T HA 0.591 4.942 4.350 0.001 0.000 0.292 83 T C 1.160 175.895 174.700 0.059 0.000 1.113 83 T CA 0.216 62.338 62.100 0.037 0.000 1.008 83 T CB 1.390 70.275 68.868 0.028 0.000 1.259 83 T HN 2.288 nan 8.240 nan 0.000 0.520 84 T N -0.889 113.699 114.554 0.058 0.000 2.869 84 T HA -0.143 4.208 4.350 0.001 0.000 0.270 84 T C 1.317 176.073 174.700 0.093 0.000 1.082 84 T CA 1.496 63.643 62.100 0.078 0.000 1.123 84 T CB -0.658 68.249 68.868 0.066 0.000 0.856 84 T HN 0.718 nan 8.240 nan 0.000 0.499 85 E N 1.789 122.032 120.200 0.072 0.000 2.268 85 E HA -0.102 4.249 4.350 0.001 0.000 0.195 85 E C 1.484 178.187 176.600 0.172 0.000 0.995 85 E CA 0.843 57.281 56.400 0.064 0.000 0.836 85 E CB -0.447 29.256 29.700 0.004 0.000 0.763 85 E HN 0.646 nan 8.360 nan 0.000 0.491 86 D N 1.337 121.852 120.400 0.193 0.000 2.363 86 D HA -0.024 4.617 4.640 0.001 0.000 0.226 86 D C -0.010 176.486 176.300 0.326 0.000 1.020 86 D CA 0.422 54.596 54.000 0.289 0.000 0.892 86 D CB -0.044 40.873 40.800 0.194 0.000 0.900 86 D HN 0.021 nan 8.370 nan 0.000 0.531 87 T N 1.473 116.184 114.554 0.261 0.000 2.829 87 T HA 0.400 4.751 4.350 0.001 0.000 0.293 87 T C 0.292 175.125 174.700 0.222 0.000 0.970 87 T CA 0.026 62.260 62.100 0.223 0.000 1.168 87 T CB 0.930 69.906 68.868 0.179 0.000 0.911 87 T HN 0.154 nan 8.240 nan 0.000 0.535 88 A N 3.334 126.221 122.820 0.111 0.000 2.438 88 A HA 0.659 4.980 4.320 0.001 0.000 0.301 88 A C -0.556 176.922 177.584 -0.178 0.000 1.101 88 A CA -0.988 50.961 52.037 -0.147 0.000 0.621 88 A CB 0.772 19.380 19.000 -0.654 0.000 1.350 88 A HN 0.515 nan 8.150 nan 0.000 0.496 89 T N 1.417 115.775 114.554 -0.327 0.000 2.743 89 T HA 0.567 4.917 4.350 0.001 0.000 0.292 89 T C -1.355 173.040 174.700 -0.509 0.000 0.972 89 T CA 0.452 62.363 62.100 -0.315 0.000 0.967 89 T CB -0.181 68.498 68.868 -0.315 0.000 0.926 89 T HN 0.320 nan 8.240 nan 0.000 0.459 90 Y N 2.720 122.839 120.300 -0.303 0.000 2.326 90 Y HA 0.477 5.028 4.550 0.001 0.000 0.337 90 Y C -0.203 175.626 175.900 -0.118 0.000 1.023 90 Y CA -0.811 57.201 58.100 -0.147 0.000 1.143 90 Y CB 0.649 39.054 38.460 -0.093 0.000 1.183 90 Y HN 0.562 nan 8.280 nan 0.000 0.485 91 Y N 1.507 122.001 120.300 0.322 0.000 2.509 91 Y HA 0.600 5.150 4.550 0.001 0.000 0.341 91 Y C -0.018 175.967 175.900 0.141 0.000 1.038 91 Y CA -1.528 56.731 58.100 0.265 0.000 1.089 91 Y CB 1.465 40.139 38.460 0.357 0.000 1.241 91 Y HN 0.669 nan 8.280 nan 0.000 0.468 92 c N 0.561 119.199 118.600 0.064 0.000 2.493 92 c HA 1.031 5.602 4.570 0.001 0.000 0.326 92 c C -0.283 173.647 174.090 -0.267 0.000 1.200 92 c CA -0.981 55.130 56.329 -0.364 0.000 1.739 92 c CB 0.378 42.349 42.510 -0.899 0.000 2.300 92 c HN 1.025 nan 8.230 nan 0.000 0.500 93 A N 1.482 124.089 122.820 -0.355 0.000 2.517 93 A HA 0.885 5.205 4.320 0.001 0.000 0.297 93 A C -0.429 176.967 177.584 -0.313 0.000 1.050 93 A CA 0.222 51.958 52.037 -0.503 0.000 0.694 93 A CB 1.052 19.256 19.000 -1.327 0.000 1.277 93 A HN 2.001 nan 8.150 nan 0.000 0.400 94 G N 0.598 109.242 108.800 -0.259 0.000 2.416 94 G HA2 0.619 4.580 3.960 0.001 0.000 0.324 94 G HA3 0.619 4.580 3.960 0.001 0.000 0.324 94 G C -1.351 173.587 174.900 0.063 0.000 1.194 94 G CA -0.344 44.639 45.100 -0.194 0.000 0.922 94 G HN 0.538 nan 8.290 nan 0.000 0.467 95 L N 1.326 122.701 121.223 0.254 0.000 2.370 95 L HA 0.453 4.794 4.340 0.001 0.000 0.266 95 L C 0.247 177.260 176.870 0.239 0.000 1.002 95 L CA -0.688 54.310 54.840 0.263 0.000 0.818 95 L CB 2.121 44.230 42.059 0.084 0.000 1.325 95 L HN 0.405 nan 8.230 nan 0.000 0.418 96 L N 2.619 123.817 121.223 -0.042 0.000 2.513 96 L HA -0.089 4.251 4.340 0.001 0.000 0.272 96 L C 1.215 178.057 176.870 -0.047 0.000 1.187 96 L CA 0.299 54.959 54.840 -0.300 0.000 0.895 96 L CB 0.389 42.261 42.059 -0.312 0.000 1.147 96 L HN 0.785 nan 8.230 nan 0.000 0.483 97 W N 3.540 124.758 121.300 -0.137 0.000 2.318 97 W HA -0.319 4.341 4.660 0.001 0.000 0.313 97 W C 1.998 178.517 176.519 -0.001 0.000 1.221 97 W CA 1.885 59.211 57.345 -0.032 0.000 1.266 97 W CB -0.192 29.352 29.460 0.139 0.000 1.150 97 W HN 0.654 nan 8.180 nan 0.000 0.496 98 Y N 2.233 122.522 120.300 -0.019 0.000 2.114 98 Y HA -0.302 4.249 4.550 0.002 0.000 0.284 98 Y C 2.259 178.057 175.900 -0.170 0.000 1.143 98 Y CA 3.173 61.214 58.100 -0.099 0.000 1.135 98 Y CB -0.610 37.827 38.460 -0.039 0.000 0.980 98 Y HN 0.166 nan 8.280 nan 0.000 0.499 99 D N -2.275 118.017 120.400 -0.180 0.000 3.203 99 D HA 0.252 4.892 4.640 0.001 0.000 0.249 99 D C 0.970 177.162 176.300 -0.179 0.000 1.522 99 D CA 0.721 54.565 54.000 -0.259 0.000 1.248 99 D CB -0.893 39.829 40.800 -0.131 0.000 1.126 99 D HN 0.258 nan 8.370 nan 0.000 0.326 100 A N 0.342 123.207 122.820 0.074 0.000 2.930 100 A HA 0.139 4.459 4.320 0.001 0.000 0.273 100 A C 0.961 178.674 177.584 0.215 0.000 1.435 100 A CA 0.839 52.956 52.037 0.133 0.000 0.780 100 A CB -2.365 16.717 19.000 0.136 0.000 1.034 100 A HN 0.899 nan 8.150 nan 0.000 0.562 101 G N -0.259 108.647 108.800 0.177 0.000 2.398 101 G HA2 0.522 4.482 3.960 0.001 0.000 0.246 101 G HA3 0.522 4.482 3.960 0.001 0.000 0.246 101 G C 0.031 175.055 174.900 0.207 0.000 1.289 101 G CA 0.720 45.941 45.100 0.202 0.000 0.869 101 G HN 1.122 nan 8.290 nan 0.000 0.543 102 S N 1.027 116.814 115.700 0.147 0.000 2.594 102 S HA 0.517 4.988 4.470 0.001 0.000 0.296 102 S C -1.277 173.430 174.600 0.178 0.000 1.124 102 S CA -0.506 57.788 58.200 0.157 0.000 1.011 102 S CB 1.166 64.366 63.200 0.000 0.000 1.016 102 S HN 0.593 nan 8.310 nan 0.000 0.485 103 W N 1.368 122.637 121.300 -0.052 0.000 2.578 103 W HA 0.720 5.380 4.660 0.000 0.000 0.353 103 W C 0.802 177.321 176.519 -0.000 0.000 1.088 103 W CA -0.661 56.661 57.345 -0.038 0.000 1.235 103 W CB 0.515 29.906 29.460 -0.114 0.000 1.362 103 W HN 0.814 nan 8.180 nan 0.000 0.592 104 G N 0.791 109.758 108.800 0.278 0.000 2.535 104 G HA2 0.232 4.193 3.960 0.001 0.000 0.282 104 G HA3 0.232 4.193 3.960 0.001 0.000 0.282 104 G C 0.619 175.708 174.900 0.316 0.000 1.350 104 G CA -0.292 44.931 45.100 0.205 0.000 1.039 104 G HN 0.466 nan 8.290 nan 0.000 0.509 105 Q N -0.638 119.302 119.800 0.233 0.000 2.331 105 Q HA 0.260 4.600 4.340 0.001 0.000 0.203 105 Q C 0.886 177.091 176.000 0.342 0.000 0.944 105 Q CA 1.079 57.032 55.803 0.250 0.000 0.892 105 Q CB -0.351 28.461 28.738 0.124 0.000 0.983 105 Q HN 1.870 nan 8.270 nan 0.000 0.482 106 G N 0.189 109.121 108.800 0.220 0.000 2.675 106 G HA2 -0.078 3.883 3.960 0.001 0.000 0.686 106 G HA3 -0.078 3.883 3.960 0.001 0.000 0.686 106 G C -1.146 173.671 174.900 -0.138 0.000 1.215 106 G CA -0.219 44.747 45.100 -0.224 0.000 0.777 106 G HN 0.406 nan 8.290 nan 0.000 0.638 107 T N 0.727 115.187 114.554 -0.156 0.000 2.937 107 T HA 0.535 4.886 4.350 0.001 0.000 0.297 107 T C -0.227 174.441 174.700 -0.052 0.000 0.991 107 T CA -0.479 61.581 62.100 -0.067 0.000 0.990 107 T CB 1.103 69.959 68.868 -0.020 0.000 0.991 107 T HN 1.600 nan 8.240 nan 0.000 0.440 108 L N 6.313 127.500 121.223 -0.059 0.000 2.416 108 L HA 0.617 4.958 4.340 0.001 0.000 0.272 108 L C -0.837 176.028 176.870 -0.008 0.000 1.161 108 L CA 0.334 55.152 54.840 -0.037 0.000 0.845 108 L CB 0.730 42.753 42.059 -0.059 0.000 1.119 108 L HN 0.506 nan 8.230 nan 0.000 0.464 109 V N 4.597 124.546 119.914 0.059 0.000 2.483 109 V HA 0.482 4.603 4.120 0.001 0.000 0.297 109 V C -0.119 176.011 176.094 0.061 0.000 1.027 109 V CA -0.532 61.791 62.300 0.040 0.000 0.855 109 V CB 1.868 33.717 31.823 0.043 0.000 0.995 109 V HN 0.873 nan 8.190 nan 0.000 0.424 110 T N 4.308 118.868 114.554 0.010 0.000 2.792 110 T HA 0.521 4.872 4.350 0.001 0.000 0.280 110 T C -0.395 174.343 174.700 0.062 0.000 0.990 110 T CA -0.374 61.750 62.100 0.041 0.000 0.960 110 T CB 1.687 70.537 68.868 -0.029 0.000 0.939 110 T HN 0.312 nan 8.240 nan 0.000 0.439 111 V N 3.499 123.475 119.914 0.103 0.000 2.294 111 V HA 0.690 4.810 4.120 0.001 0.000 0.272 111 V C 0.057 176.230 176.094 0.131 0.000 1.027 111 V CA -0.287 62.070 62.300 0.095 0.000 0.823 111 V CB 0.790 32.663 31.823 0.083 0.000 1.030 111 V HN 0.920 nan 8.190 nan 0.000 0.457 112 S N 3.368 119.162 115.700 0.157 0.000 2.570 112 S HA 0.733 5.204 4.470 0.001 0.000 0.270 112 S C 0.677 175.360 174.600 0.140 0.000 1.149 112 S CA 0.299 58.607 58.200 0.180 0.000 0.837 112 S CB 2.154 65.569 63.200 0.357 0.000 1.124 112 S HN 0.750 nan 8.310 nan 0.000 0.465 113 A N 1.872 124.736 122.820 0.074 0.000 2.030 113 A HA 0.663 4.984 4.320 0.001 0.000 0.215 113 A C 1.260 178.859 177.584 0.025 0.000 1.164 113 A CA 0.837 52.898 52.037 0.040 0.000 0.697 113 A CB -1.070 17.934 19.000 0.006 0.000 0.827 113 A HN 1.523 nan 8.150 nan 0.000 0.457 114 A N 1.054 123.850 122.820 -0.041 0.000 2.586 114 A HA 0.313 4.634 4.320 0.001 0.000 0.231 114 A C 0.541 178.135 177.584 0.016 0.000 1.055 114 A CA 0.610 52.526 52.037 -0.201 0.000 0.756 114 A CB -0.199 18.318 19.000 -0.805 0.000 0.988 114 A HN 0.670 nan 8.150 nan 0.000 0.509 115 K N 1.335 121.735 120.400 -0.001 0.000 2.098 115 K HA 0.470 4.791 4.320 0.001 0.000 0.261 115 K C -0.469 176.288 176.600 0.261 0.000 0.987 115 K CA -0.392 55.968 56.287 0.122 0.000 0.916 115 K CB 0.658 33.195 32.500 0.062 0.000 1.039 115 K HN 0.437 nan 8.250 nan 0.000 0.455 116 T N 2.557 117.272 114.554 0.269 0.000 2.867 116 T HA 0.069 4.420 4.350 0.001 0.000 0.297 116 T C -0.515 174.343 174.700 0.264 0.000 0.989 116 T CA 0.070 62.353 62.100 0.305 0.000 1.159 116 T CB 0.232 69.203 68.868 0.171 0.000 0.928 116 T HN 0.609 nan 8.240 nan 0.000 0.538 117 T N 2.739 117.498 114.554 0.342 0.000 2.879 117 T HA 0.619 4.969 4.350 0.001 0.000 0.290 117 T C 0.254 175.121 174.700 0.280 0.000 0.993 117 T CA -0.763 61.485 62.100 0.248 0.000 0.975 117 T CB 1.507 70.490 68.868 0.191 0.000 0.981 117 T HN 0.756 nan 8.240 nan 0.000 0.439 118 A N 5.095 128.042 122.820 0.212 0.000 2.406 118 A HA 0.638 4.959 4.320 0.001 0.000 0.243 118 A C -2.065 175.562 177.584 0.072 0.000 1.082 118 A CA -1.010 51.140 52.037 0.190 0.000 0.786 118 A CB -0.255 18.822 19.000 0.127 0.000 1.029 118 A HN 0.571 nan 8.150 nan 0.000 0.495 119 P HA 0.359 nan 4.420 nan 0.000 0.280 119 P C -0.640 176.596 177.300 -0.106 0.000 1.272 119 P CA -0.430 62.631 63.100 -0.065 0.000 0.819 119 P CB 1.486 33.015 31.700 -0.284 0.000 1.122 120 S N -0.292 115.307 115.700 -0.168 0.000 2.472 120 S HA 0.458 4.929 4.470 0.001 0.000 0.303 120 S C -0.472 173.812 174.600 -0.528 0.000 1.099 120 S CA -0.562 57.425 58.200 -0.354 0.000 1.077 120 S CB 0.803 63.731 63.200 -0.453 0.000 1.031 120 S HN 0.193 nan 8.310 nan 0.000 0.487 121 V N 4.770 124.386 119.914 -0.498 0.000 2.376 121 V HA 0.409 4.530 4.120 0.001 0.000 0.287 121 V C -1.542 174.383 176.094 -0.281 0.000 1.015 121 V CA -0.695 61.385 62.300 -0.368 0.000 0.834 121 V CB 0.449 32.149 31.823 -0.205 0.000 1.001 121 V HN 0.781 nan 8.190 nan 0.000 0.428 122 Y N 6.309 126.617 120.300 0.014 0.000 2.341 122 Y HA 0.588 5.138 4.550 0.001 0.000 0.337 122 Y C -2.076 173.846 175.900 0.038 0.000 1.014 122 Y CA -3.373 54.744 58.100 0.027 0.000 1.111 122 Y CB 1.475 39.955 38.460 0.032 0.000 1.194 122 Y HN 0.394 nan 8.280 nan 0.000 0.462 123 P HA 0.288 nan 4.420 nan 0.000 0.282 123 P C -0.983 176.406 177.300 0.148 0.000 1.249 123 P CA -0.282 62.913 63.100 0.159 0.000 0.806 123 P CB 1.700 33.488 31.700 0.147 0.000 0.984 124 L N 2.119 123.423 121.223 0.135 0.000 2.337 124 L HA 0.538 4.879 4.340 0.001 0.000 0.269 124 L C 0.478 177.370 176.870 0.036 0.000 1.018 124 L CA -0.734 54.159 54.840 0.089 0.000 0.876 124 L CB 1.288 43.400 42.059 0.089 0.000 1.236 124 L HN 0.381 nan 8.230 nan 0.000 0.436 125 A N 5.332 128.184 122.820 0.053 0.000 2.295 125 A HA 0.839 5.160 4.320 0.001 0.000 0.318 125 A C -1.909 175.696 177.584 0.036 0.000 1.134 125 A CA -1.181 50.881 52.037 0.043 0.000 0.827 125 A CB 0.533 19.644 19.000 0.185 0.000 1.136 125 A HN 0.459 nan 8.150 nan 0.000 0.493 126 P HA 0.251 nan 4.420 nan 0.000 0.336 126 P C 0.336 177.680 177.300 0.073 0.000 1.435 126 P CA 1.008 64.130 63.100 0.036 0.000 0.860 126 P CB -0.045 31.678 31.700 0.038 0.000 2.095 127 V N -3.824 116.135 119.914 0.076 0.000 5.269 127 V HA 0.414 4.534 4.120 0.001 0.000 0.294 127 V C 0.960 177.103 176.094 0.081 0.000 1.520 127 V CA -0.210 62.131 62.300 0.068 0.000 0.796 127 V CB 0.469 32.318 31.823 0.043 0.000 1.354 127 V HN 0.463 nan 8.190 nan 0.000 0.438 128 C N 0.117 119.452 119.300 0.058 0.000 3.491 128 C HA 0.564 5.025 4.460 0.001 0.000 0.298 128 C C 2.148 177.164 174.990 0.044 0.000 1.424 128 C CA 0.526 59.576 59.018 0.054 0.000 1.772 128 C CB -0.236 27.528 27.740 0.039 0.000 2.447 128 C HN 1.053 nan 8.230 nan 0.000 0.670 129 G N -0.536 108.288 108.800 0.039 0.000 2.744 129 G HA2 0.044 4.005 3.960 0.001 0.000 0.211 129 G HA3 0.044 4.005 3.960 0.001 0.000 0.211 129 G C 0.305 175.225 174.900 0.033 0.000 1.146 129 G CA 0.634 45.752 45.100 0.030 0.000 0.787 129 G HN 0.412 nan 8.290 nan 0.000 0.534 134 T N -0.742 113.844 114.554 0.054 0.000 3.135 134 T HA 0.769 5.120 4.350 0.001 0.000 0.357 134 T C 0.191 174.909 174.700 0.031 0.000 1.112 134 T CA -0.157 61.965 62.100 0.037 0.000 1.290 134 T CB 0.985 69.870 68.868 0.029 0.000 1.018 134 T HN 1.125 nan 8.240 nan 0.000 0.527 135 G N 1.465 110.284 108.800 0.031 0.000 2.335 135 G HA2 0.461 4.421 3.960 0.001 0.000 0.291 135 G HA3 0.461 4.421 3.960 0.001 0.000 0.291 135 G C 0.548 175.462 174.900 0.023 0.000 1.261 135 G CA 0.010 45.125 45.100 0.024 0.000 0.871 135 G HN 0.774 nan 8.290 nan 0.000 0.491 136 S N -0.344 115.367 115.700 0.017 0.000 2.444 136 S HA 0.067 4.538 4.470 0.001 0.000 0.225 136 S C 1.289 175.898 174.600 0.016 0.000 1.042 136 S CA 2.054 60.262 58.200 0.014 0.000 1.132 136 S CB -0.681 62.525 63.200 0.010 0.000 1.099 136 S HN 1.270 nan 8.310 nan 0.000 0.417 137 S N -0.659 115.049 115.700 0.012 0.000 2.810 137 S HA 0.797 5.268 4.470 0.001 0.000 0.315 137 S C -1.011 173.594 174.600 0.009 0.000 1.138 137 S CA -0.430 57.775 58.200 0.008 0.000 0.889 137 S CB 1.827 65.023 63.200 -0.007 0.000 1.236 137 S HN 0.638 nan 8.310 nan 0.000 0.548 138 V N 1.131 121.040 119.914 -0.008 0.000 2.841 138 V HA 0.700 4.821 4.120 0.001 0.000 0.310 138 V C -1.397 174.632 176.094 -0.108 0.000 1.090 138 V CA -0.134 62.149 62.300 -0.029 0.000 0.930 138 V CB 2.080 33.917 31.823 0.024 0.000 1.014 138 V HN 0.921 nan 8.190 nan 0.000 0.425 139 T N 7.648 122.128 114.554 -0.125 0.000 2.792 139 T HA 0.690 5.041 4.350 0.001 0.000 0.280 139 T C -0.896 173.659 174.700 -0.243 0.000 0.990 139 T CA -0.286 61.713 62.100 -0.168 0.000 0.960 139 T CB 1.168 69.984 68.868 -0.087 0.000 0.939 139 T HN 0.402 nan 8.240 nan 0.000 0.439 140 L N 2.324 123.333 121.223 -0.356 0.000 2.322 140 L HA 0.918 5.259 4.340 0.001 0.000 0.269 140 L C 0.721 177.457 176.870 -0.223 0.000 1.012 140 L CA -0.221 54.385 54.840 -0.391 0.000 0.815 140 L CB 1.688 43.368 42.059 -0.632 0.000 1.295 140 L HN 0.844 nan 8.230 nan 0.000 0.438 141 G N -0.919 107.867 108.800 -0.023 0.000 2.798 141 G HA2 0.610 4.571 3.960 0.001 0.000 0.286 141 G HA3 0.610 4.571 3.960 0.001 0.000 0.286 141 G C -1.953 173.182 174.900 0.391 0.000 1.389 141 G CA -0.454 44.761 45.100 0.192 0.000 0.894 141 G HN 0.676 nan 8.290 nan 0.000 0.488 142 c N 0.271 119.091 118.600 0.367 0.000 2.716 142 c HA 0.656 5.227 4.570 0.001 0.000 0.366 142 c C -1.363 172.814 174.090 0.144 0.000 1.073 142 c CA -0.717 55.739 56.329 0.212 0.000 1.260 142 c CB 0.211 42.736 42.510 0.025 0.000 1.755 142 c HN 0.819 nan 8.230 nan 0.000 0.475 143 L N 6.933 128.231 121.223 0.124 0.000 2.296 143 L HA 0.807 5.147 4.340 0.001 0.000 0.286 143 L C -0.727 176.165 176.870 0.036 0.000 1.023 143 L CA 0.016 54.933 54.840 0.128 0.000 0.812 143 L CB 1.713 43.902 42.059 0.216 0.000 1.223 143 L HN 0.530 nan 8.230 nan 0.000 0.421 144 V N 5.666 125.601 119.914 0.035 0.000 2.326 144 V HA 0.498 4.619 4.120 0.001 0.000 0.281 144 V C -0.057 176.097 176.094 0.100 0.000 1.015 144 V CA -0.695 61.589 62.300 -0.026 0.000 0.823 144 V CB 1.057 32.842 31.823 -0.063 0.000 1.009 144 V HN 0.744 nan 8.190 nan 0.000 0.436 145 K N 2.820 123.241 120.400 0.035 0.000 2.267 145 K HA 0.670 4.991 4.320 0.001 0.000 0.246 145 K C 0.629 177.312 176.600 0.139 0.000 0.954 145 K CA -0.059 56.305 56.287 0.128 0.000 0.824 145 K CB 1.842 34.440 32.500 0.163 0.000 1.167 145 K HN 0.954 nan 8.250 nan 0.000 0.431 146 G N 3.260 112.130 108.800 0.117 0.000 2.363 146 G HA2 -0.261 3.700 3.960 0.001 0.000 0.286 146 G HA3 -0.261 3.700 3.960 0.001 0.000 0.286 146 G C -0.877 174.102 174.900 0.131 0.000 0.975 146 G CA 1.119 46.261 45.100 0.070 0.000 1.309 146 G HN 0.591 nan 8.290 nan 0.000 0.491 147 Y N -1.437 118.894 120.300 0.052 0.000 2.634 147 Y HA 0.892 5.443 4.550 0.002 0.000 0.340 147 Y C -0.650 175.406 175.900 0.260 0.000 1.058 147 Y CA -3.156 54.952 58.100 0.013 0.000 1.081 147 Y CB 1.520 39.809 38.460 -0.286 0.000 1.295 147 Y HN 0.616 nan 8.280 nan 0.000 0.487 148 F N 2.577 122.657 119.950 0.216 0.000 2.669 148 F HA 0.602 5.129 4.527 0.001 0.000 0.315 148 F C -3.116 172.919 175.800 0.391 0.000 1.109 148 F CA -1.749 56.416 58.000 0.274 0.000 1.028 148 F CB 2.254 41.333 39.000 0.133 0.000 1.287 148 F HN 0.476 nan 8.300 nan 0.000 0.452 149 P HA 0.253 nan 4.420 nan 0.000 0.310 149 P C -0.997 176.258 177.300 -0.075 0.000 1.309 149 P CA -0.267 62.349 63.100 -0.806 0.000 0.769 149 P CB 1.304 32.432 31.700 -0.954 0.000 1.327 150 E N 0.219 120.265 120.200 -0.257 0.000 2.392 150 E HA 0.241 4.592 4.350 0.001 0.000 0.259 150 E C -1.761 174.801 176.600 -0.064 0.000 1.108 150 E CA -0.918 55.374 56.400 -0.179 0.000 0.916 150 E CB 0.169 29.606 29.700 -0.438 0.000 0.989 150 E HN 0.442 nan 8.360 nan 0.000 0.432 151 P HA 0.387 nan 4.420 nan 0.000 0.332 151 P C -1.123 176.200 177.300 0.038 0.000 1.256 151 P CA -0.528 62.574 63.100 0.003 0.000 0.819 151 P CB 1.312 32.986 31.700 -0.043 0.000 1.377 152 V N -3.721 116.145 119.914 -0.079 0.000 2.841 152 V HA 0.762 4.882 4.120 0.001 0.000 0.310 152 V C -0.367 175.654 176.094 -0.120 0.000 1.090 152 V CA -0.712 61.484 62.300 -0.173 0.000 0.930 152 V CB 0.992 32.521 31.823 -0.489 0.000 1.014 152 V HN 0.758 nan 8.190 nan 0.000 0.425 153 T N 2.719 117.209 114.554 -0.106 0.000 2.794 153 T HA 0.789 5.140 4.350 0.001 0.000 0.280 153 T C -0.608 174.020 174.700 -0.120 0.000 0.987 153 T CA -0.470 61.578 62.100 -0.087 0.000 0.993 153 T CB 1.617 70.446 68.868 -0.065 0.000 0.939 153 T HN 0.990 nan 8.240 nan 0.000 0.449 163 S N -0.489 115.227 115.700 0.027 0.000 3.319 163 S HA -0.213 4.258 4.470 0.001 0.000 0.319 163 S C 1.241 175.850 174.600 0.015 0.000 1.236 163 S CA 1.993 60.195 58.200 0.004 0.000 0.964 163 S CB -1.182 62.023 63.200 0.007 0.000 1.040 163 S HN 1.109 nan 8.310 nan 0.000 0.620 164 G N -0.826 107.998 108.800 0.040 0.000 2.184 164 G HA2 -0.248 3.713 3.960 0.001 0.000 0.206 164 G HA3 -0.248 3.713 3.960 0.001 0.000 0.206 164 G C 0.680 175.610 174.900 0.051 0.000 0.995 164 G CA 0.597 45.723 45.100 0.043 0.000 0.651 164 G HN 1.369 nan 8.290 nan 0.000 0.511 165 S N -0.941 114.794 115.700 0.059 0.000 2.470 165 S HA 0.406 4.877 4.470 0.001 0.000 0.225 165 S C 0.898 175.531 174.600 0.055 0.000 1.006 165 S CA 0.853 59.083 58.200 0.050 0.000 0.934 165 S CB 0.408 63.636 63.200 0.046 0.000 0.778 165 S HN 0.986 nan 8.310 nan 0.000 0.517 166 L N 2.566 123.842 121.223 0.087 0.000 2.314 166 L HA 0.556 4.897 4.340 0.001 0.000 0.275 166 L C 0.381 177.297 176.870 0.076 0.000 1.068 166 L CA -0.075 54.809 54.840 0.073 0.000 0.894 166 L CB 0.422 42.542 42.059 0.101 0.000 1.275 166 L HN 0.061 nan 8.230 nan 0.000 0.432 167 S N 0.305 116.021 115.700 0.028 0.000 2.502 167 S HA 0.204 4.675 4.470 0.001 0.000 0.228 167 S C 0.845 175.422 174.600 -0.039 0.000 1.061 167 S CA -0.046 58.164 58.200 0.015 0.000 0.935 167 S CB 0.180 63.386 63.200 0.009 0.000 0.809 167 S HN 0.620 nan 8.310 nan 0.000 0.510 168 S N 0.994 116.659 115.700 -0.058 0.000 2.603 168 S HA 0.556 5.027 4.470 0.001 0.000 0.268 168 S C 0.851 175.360 174.600 -0.151 0.000 1.317 168 S CA 0.099 58.242 58.200 -0.094 0.000 1.012 168 S CB 0.432 63.590 63.200 -0.070 0.000 0.926 168 S HN 0.765 nan 8.310 nan 0.000 0.539 172 H N 1.619 120.656 119.070 -0.055 0.000 2.924 172 H HA 0.556 5.113 4.556 0.001 0.000 0.333 172 H C -0.844 174.364 175.328 -0.201 0.000 0.979 172 H CA -0.366 55.554 56.048 -0.213 0.000 1.326 172 H CB 2.294 31.873 29.762 -0.305 0.000 1.600 172 H HN 0.618 nan 8.280 nan 0.000 0.520 173 T N 5.208 119.700 114.554 -0.103 0.000 2.788 173 T HA 0.316 4.667 4.350 0.001 0.000 0.296 173 T C 0.158 174.774 174.700 -0.139 0.000 1.009 173 T CA -0.538 61.567 62.100 0.008 0.000 0.949 173 T CB -0.018 68.890 68.868 0.067 0.000 0.946 173 T HN 0.145 nan 8.240 nan 0.000 0.453 174 F N 3.547 123.564 119.950 0.111 0.000 2.389 174 F HA 0.400 4.927 4.527 0.001 0.000 0.337 174 F C -1.726 174.120 175.800 0.078 0.000 1.112 174 F CA -2.616 55.433 58.000 0.082 0.000 1.192 174 F CB -0.242 38.799 39.000 0.069 0.000 1.185 174 F HN 0.317 nan 8.300 nan 0.000 0.552 175 P HA 0.120 nan 4.420 nan 0.000 0.266 175 P C -0.772 176.638 177.300 0.184 0.000 1.195 175 P CA -0.151 63.040 63.100 0.152 0.000 0.768 175 P CB 0.426 32.201 31.700 0.124 0.000 0.838 176 A N 2.725 125.642 122.820 0.161 0.000 2.386 176 A HA 0.459 4.780 4.320 0.001 0.000 0.248 176 A C -0.040 177.689 177.584 0.241 0.000 1.082 176 A CA -0.238 51.925 52.037 0.211 0.000 0.789 176 A CB 0.010 19.122 19.000 0.187 0.000 1.025 176 A HN 0.436 nan 8.150 nan 0.000 0.490 177 V N 0.553 120.607 119.914 0.233 0.000 2.448 177 V HA 0.597 4.718 4.120 0.001 0.000 0.295 177 V C -0.367 175.778 176.094 0.087 0.000 1.025 177 V CA -0.970 61.426 62.300 0.160 0.000 0.859 177 V CB 1.066 32.942 31.823 0.088 0.000 0.988 177 V HN 0.795 nan 8.190 nan 0.000 0.431 178 L N 4.593 125.801 121.223 -0.025 0.000 2.315 178 L HA 0.554 4.895 4.340 0.001 0.000 0.283 178 L C -0.184 176.561 176.870 -0.207 0.000 1.089 178 L CA 0.828 55.459 54.840 -0.348 0.000 0.833 178 L CB 0.406 42.224 42.059 -0.402 0.000 1.170 178 L HN 0.812 nan 8.230 nan 0.000 0.442 179 Q N 3.851 123.518 119.800 -0.222 0.000 2.285 179 Q HA 0.500 4.841 4.340 0.001 0.000 0.269 179 Q C -0.199 175.709 176.000 -0.152 0.000 1.030 179 Q CA -0.441 55.280 55.803 -0.137 0.000 0.788 179 Q CB 2.063 30.754 28.738 -0.078 0.000 1.266 179 Q HN 0.864 nan 8.270 nan 0.000 0.438 184 L N 1.103 122.138 121.223 -0.313 0.000 2.431 184 L HA 0.441 4.782 4.340 0.001 0.000 0.266 184 L C -0.811 175.842 176.870 -0.362 0.000 0.978 184 L CA -0.839 53.852 54.840 -0.248 0.000 0.822 184 L CB 1.883 43.869 42.059 -0.121 0.000 1.310 184 L HN -0.165 nan 8.230 nan 0.000 0.409 185 Y N 0.820 120.877 120.300 -0.405 0.000 2.301 185 Y HA 0.441 4.991 4.550 0.001 0.000 0.325 185 Y C 0.547 176.245 175.900 -0.337 0.000 1.203 185 Y CA -0.053 57.734 58.100 -0.520 0.000 1.255 185 Y CB 1.651 39.495 38.460 -1.026 0.000 1.232 185 Y HN 0.385 nan 8.280 nan 0.000 0.501 186 T N 4.714 119.324 114.554 0.093 0.000 2.886 186 T HA 0.629 4.980 4.350 0.001 0.000 0.292 186 T C -1.466 173.371 174.700 0.228 0.000 1.012 186 T CA -0.732 61.470 62.100 0.169 0.000 0.982 186 T CB 1.122 70.052 68.868 0.102 0.000 1.018 186 T HN 0.574 nan 8.240 nan 0.000 0.451 187 L N 2.427 123.801 121.223 0.252 0.000 2.472 187 L HA 0.822 5.163 4.340 0.001 0.000 0.260 187 L C -0.809 176.172 176.870 0.186 0.000 0.963 187 L CA -0.452 54.525 54.840 0.229 0.000 0.829 187 L CB 1.979 44.191 42.059 0.254 0.000 1.348 187 L HN 0.800 nan 8.230 nan 0.000 0.408 188 S N 2.173 118.001 115.700 0.214 0.000 2.638 188 S HA 0.869 5.340 4.470 0.001 0.000 0.302 188 S C -0.763 174.069 174.600 0.387 0.000 1.096 188 S CA -0.612 57.717 58.200 0.216 0.000 0.953 188 S CB 1.921 65.177 63.200 0.094 0.000 1.107 188 S HN 0.773 nan 8.310 nan 0.000 0.503 189 S N 0.574 116.509 115.700 0.391 0.000 2.543 189 S HA 0.698 5.168 4.470 0.001 0.000 0.271 189 S C -1.061 173.867 174.600 0.547 0.000 1.148 189 S CA -0.419 58.090 58.200 0.515 0.000 0.914 189 S CB 1.171 64.635 63.200 0.441 0.000 1.096 189 S HN 1.502 nan 8.310 nan 0.000 0.471 190 S N 2.644 118.612 115.700 0.446 0.000 2.566 190 S HA 0.875 5.346 4.470 0.001 0.000 0.298 190 S C -0.880 173.630 174.600 -0.150 0.000 1.083 190 S CA -0.727 57.572 58.200 0.165 0.000 0.978 190 S CB 1.597 64.912 63.200 0.192 0.000 1.073 190 S HN 1.214 nan 8.310 nan 0.000 0.491 191 V N 1.527 121.118 119.914 -0.537 0.000 2.789 191 V HA 0.787 4.907 4.120 0.001 0.000 0.311 191 V C -1.082 174.734 176.094 -0.464 0.000 1.073 191 V CA -0.083 61.787 62.300 -0.716 0.000 0.921 191 V CB 2.223 33.160 31.823 -1.476 0.000 1.009 191 V HN 1.141 nan 8.190 nan 0.000 0.426 192 T N 5.867 120.227 114.554 -0.323 0.000 2.824 192 T HA 0.746 5.097 4.350 0.001 0.000 0.282 192 T C -0.559 174.035 174.700 -0.177 0.000 0.993 192 T CA -0.229 61.743 62.100 -0.213 0.000 0.967 192 T CB 1.417 70.211 68.868 -0.123 0.000 0.960 192 T HN 1.185 nan 8.240 nan 0.000 0.441 193 V N 0.047 119.880 119.914 -0.137 0.000 3.167 193 V HA 0.783 4.904 4.120 0.001 0.000 0.310 193 V C -0.013 176.064 176.094 -0.027 0.000 1.207 193 V CA -1.358 60.896 62.300 -0.076 0.000 1.059 193 V CB 1.239 33.025 31.823 -0.061 0.000 1.079 193 V HN 0.832 nan 8.190 nan 0.000 0.446 194 T N 0.205 114.759 114.554 0.001 0.000 2.928 194 T HA 0.122 4.473 4.350 0.001 0.000 0.305 194 T C 1.214 175.944 174.700 0.049 0.000 1.035 194 T CA 0.740 62.851 62.100 0.019 0.000 1.145 194 T CB 0.915 69.795 68.868 0.021 0.000 0.963 194 T HN 1.267 nan 8.240 nan 0.000 0.545 195 S N 1.829 117.557 115.700 0.047 0.000 2.571 195 S HA -0.059 4.412 4.470 0.001 0.000 0.245 195 S C 0.927 175.577 174.600 0.083 0.000 0.976 195 S CA 0.555 58.799 58.200 0.073 0.000 0.954 195 S CB -0.666 62.566 63.200 0.052 0.000 0.756 195 S HN 0.894 nan 8.310 nan 0.000 0.535 199 W N 4.737 126.033 121.300 -0.007 0.000 2.606 199 W HA 0.710 5.371 4.660 0.002 0.000 0.332 199 W C -2.761 173.759 176.519 0.002 0.000 1.052 199 W CA -1.782 55.563 57.345 -0.001 0.000 1.223 199 W CB 1.581 31.036 29.460 -0.008 0.000 1.383 199 W HN -0.088 nan 8.180 nan 0.000 0.524 203 Q N 2.861 122.665 119.800 0.006 0.000 2.341 203 Q HA 0.565 4.906 4.340 0.001 0.000 0.268 203 Q C -0.687 175.409 176.000 0.161 0.000 1.013 203 Q CA -0.358 55.488 55.803 0.071 0.000 0.798 203 Q CB 1.789 30.579 28.738 0.087 0.000 1.253 203 Q HN 0.477 nan 8.270 nan 0.000 0.457 204 S N 2.737 118.517 115.700 0.133 0.000 2.558 204 S HA 0.217 4.688 4.470 0.001 0.000 0.291 204 S C 0.152 174.912 174.600 0.266 0.000 1.306 204 S CA -0.071 58.255 58.200 0.209 0.000 1.056 204 S CB 0.385 63.667 63.200 0.137 0.000 0.836 204 S HN 0.536 nan 8.310 nan 0.000 0.504 205 I N 2.314 123.093 120.570 0.348 0.000 2.447 205 I HA 0.348 4.519 4.170 0.001 0.000 0.287 205 I C 0.050 176.353 176.117 0.310 0.000 1.023 205 I CA -0.384 61.092 61.300 0.294 0.000 1.083 205 I CB 2.181 40.286 38.000 0.175 0.000 1.245 205 I HN 0.699 nan 8.210 nan 0.000 0.434 209 N N 3.587 122.062 118.700 -0.375 0.000 2.444 209 N HA 0.640 5.381 4.740 0.001 0.000 0.262 209 N C -0.828 174.534 175.510 -0.246 0.000 0.974 209 N CA -0.436 52.475 53.050 -0.231 0.000 0.933 209 N CB 1.829 40.221 38.487 -0.158 0.000 1.137 209 N HN 0.470 nan 8.380 nan 0.000 0.498 210 V N 0.981 120.775 119.914 -0.201 0.000 2.448 210 V HA 0.840 4.961 4.120 0.001 0.000 0.295 210 V C -0.196 175.812 176.094 -0.144 0.000 1.025 210 V CA -0.889 61.293 62.300 -0.196 0.000 0.859 210 V CB 1.283 32.976 31.823 -0.216 0.000 0.988 210 V HN 0.756 nan 8.190 nan 0.000 0.431 211 A N 3.157 125.898 122.820 -0.131 0.000 2.355 211 A HA 0.749 5.070 4.320 0.001 0.000 0.317 211 A C -0.720 176.836 177.584 -0.048 0.000 1.094 211 A CA -0.502 51.486 52.037 -0.083 0.000 0.764 211 A CB 0.972 19.926 19.000 -0.076 0.000 1.230 211 A HN 1.010 nan 8.150 nan 0.000 0.448 212 H N 4.156 123.136 119.070 -0.150 0.000 2.917 212 H HA 0.274 4.831 4.556 0.001 0.000 0.279 212 H C -2.429 172.844 175.328 -0.092 0.000 1.211 212 H CA -1.848 54.108 56.048 -0.153 0.000 1.534 212 H CB 1.811 31.468 29.762 -0.174 0.000 1.581 212 H HN 0.386 nan 8.280 nan 0.000 0.510 213 P HA -0.218 nan 4.420 nan 0.000 0.213 213 P C 1.556 178.638 177.300 -0.363 0.000 1.176 213 P CA 2.476 65.428 63.100 -0.247 0.000 0.919 213 P CB 0.064 31.664 31.700 -0.166 0.000 0.791 214 A N -0.332 122.184 122.820 -0.506 0.000 2.038 214 A HA -0.283 4.038 4.320 0.001 0.000 0.224 214 A C 2.061 179.459 177.584 -0.311 0.000 1.190 214 A CA 2.879 54.675 52.037 -0.402 0.000 0.668 214 A CB -1.612 17.158 19.000 -0.383 0.000 0.820 214 A HN 0.427 nan 8.150 nan 0.000 0.474 215 S N -3.303 112.151 115.700 -0.410 0.000 2.629 215 S HA 0.375 4.845 4.470 0.001 0.000 0.236 215 S C 0.483 175.036 174.600 -0.078 0.000 1.010 215 S CA 0.774 58.901 58.200 -0.122 0.000 0.981 215 S CB -0.077 63.165 63.200 0.069 0.000 0.919 215 S HN 0.920 nan 8.310 nan 0.000 0.514 216 S N 1.364 116.991 115.700 -0.123 0.000 3.682 216 S HA -0.130 4.341 4.470 0.001 0.000 0.354 216 S C 0.124 174.701 174.600 -0.039 0.000 1.034 216 S CA 1.008 59.164 58.200 -0.074 0.000 1.084 216 S CB -2.353 60.817 63.200 -0.050 0.000 0.903 216 S HN 0.833 nan 8.310 nan 0.000 0.470 217 T N 1.884 116.423 114.554 -0.025 0.000 2.867 217 T HA 0.620 4.971 4.350 0.001 0.000 0.282 217 T C -0.078 174.611 174.700 -0.019 0.000 1.000 217 T CA -0.719 61.382 62.100 0.002 0.000 1.042 217 T CB 1.610 70.511 68.868 0.055 0.000 0.973 217 T HN 0.264 nan 8.240 nan 0.000 0.465 218 K N 1.881 122.263 120.400 -0.030 0.000 2.695 218 K HA 0.533 4.854 4.320 0.001 0.000 0.255 218 K C -1.237 175.334 176.600 -0.047 0.000 1.016 218 K CA -0.775 55.485 56.287 -0.045 0.000 0.928 218 K CB 1.909 34.385 32.500 -0.041 0.000 1.235 218 K HN 0.545 nan 8.250 nan 0.000 0.467 219 V N -1.357 118.517 119.914 -0.066 0.000 2.789 219 V HA 0.598 4.718 4.120 0.001 0.000 0.311 219 V C -0.929 175.118 176.094 -0.079 0.000 1.073 219 V CA -0.834 61.428 62.300 -0.063 0.000 0.921 219 V CB 2.223 34.006 31.823 -0.066 0.000 1.009 219 V HN 0.511 nan 8.190 nan 0.000 0.426 220 D N 2.324 122.690 120.400 -0.058 0.000 2.228 220 D HA 0.651 5.292 4.640 0.001 0.000 0.247 220 D C -0.859 175.415 176.300 -0.044 0.000 0.995 220 D CA -0.435 53.529 54.000 -0.061 0.000 0.903 220 D CB 2.430 43.211 40.800 -0.032 0.000 1.205 220 D HN 0.644 nan 8.370 nan 0.000 0.459 221 K N 1.203 121.576 120.400 -0.045 0.000 2.690 221 K HA 0.164 4.485 4.320 0.001 0.000 0.243 221 K C -0.946 175.681 176.600 0.045 0.000 0.982 221 K CA -0.530 55.755 56.287 -0.003 0.000 0.955 221 K CB 1.073 33.557 32.500 -0.026 0.000 1.185 221 K HN 0.170 nan 8.250 nan 0.000 0.467 222 K N 5.094 125.544 120.400 0.083 0.000 2.270 222 K HA 0.248 4.569 4.320 0.001 0.000 0.276 222 K C 0.009 176.724 176.600 0.191 0.000 1.023 222 K CA -0.522 55.849 56.287 0.140 0.000 0.955 222 K CB 0.520 33.095 32.500 0.126 0.000 0.975 222 K HN 0.475 nan 8.250 nan 0.000 0.471 227 P HA 0.122 nan 4.420 nan 0.000 0.268 227 P C -0.054 177.327 177.300 0.134 0.000 1.205 227 P CA -0.112 63.100 63.100 0.186 0.000 0.771 227 P CB 0.593 32.239 31.700 -0.091 0.000 0.858 228 R N 1.500 122.088 120.500 0.147 0.000 2.679 228 R HA 0.391 4.732 4.340 0.001 0.000 0.269 228 R C 1.358 177.692 176.300 0.058 0.000 1.076 228 R CA 0.698 56.854 56.100 0.094 0.000 1.160 228 R CB -0.181 30.173 30.300 0.090 0.000 1.054 228 R HN 0.853 nan 8.270 nan 0.000 0.507 229 G N 2.276 111.101 108.800 0.042 0.000 2.556 229 G HA2 -0.290 3.671 3.960 0.001 0.000 0.283 229 G HA3 -0.290 3.671 3.960 0.001 0.000 0.283 229 G C -2.071 172.840 174.900 0.017 0.000 1.177 229 G CA -0.574 44.542 45.100 0.026 0.000 0.978 229 G HN 0.499 nan 8.290 nan 0.000 0.554 230 P HA 0.395 nan 4.420 nan 0.000 0.265 230 P C 0.378 177.670 177.300 -0.013 0.000 1.193 230 P CA 1.149 64.247 63.100 -0.003 0.000 0.765 230 P CB 0.865 32.560 31.700 -0.007 0.000 0.823 231 T N 0.000 114.544 114.554 -0.016 0.000 3.816 231 T HA 0.000 4.351 4.350 0.001 0.000 0.228 231 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 231 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658