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 1nc4_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVKLQESGPG LVQPSQSLSI TcTVSGFSLT DYGVHWVRQS PGKGLEWLGV DATA SEQUENCE IWSGGGTAYT AAFISRLNIY KDNSKNQVFF EMNSLQANDT AMYYcARRGS DATA SEQUENCE YPYNYFDVWG QGTTVTVSSA KTTPPSVYPL APGSXXXXXS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.017 176.000 0.028 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 1 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 2 V N 4.519 124.461 119.914 0.047 0.000 2.322 2 V HA 0.477 4.598 4.120 0.001 0.000 0.258 2 V C -0.431 175.721 176.094 0.097 0.000 1.074 2 V CA 0.361 62.722 62.300 0.102 0.000 0.909 2 V CB 0.132 31.981 31.823 0.044 0.000 1.090 2 V HN 0.280 nan 8.190 nan 0.000 0.486 3 K N 4.654 125.135 120.400 0.136 0.000 2.555 3 K HA 0.671 4.992 4.320 0.001 0.000 0.279 3 K C -1.879 174.780 176.600 0.098 0.000 0.986 3 K CA -1.090 55.256 56.287 0.098 0.000 0.880 3 K CB 2.233 34.755 32.500 0.035 0.000 1.474 3 K HN 0.172 nan 8.250 nan 0.000 0.433 4 L N 2.447 123.706 121.223 0.061 0.000 2.353 4 L HA 0.338 4.678 4.340 0.001 0.000 0.270 4 L C -0.804 176.052 176.870 -0.024 0.000 1.003 4 L CA -0.432 54.411 54.840 0.004 0.000 0.862 4 L CB 1.204 43.260 42.059 -0.004 0.000 1.221 4 L HN 0.731 nan 8.230 nan 0.000 0.430 5 Q N 2.541 122.311 119.800 -0.050 0.000 2.322 5 Q HA 0.319 4.659 4.340 0.001 0.000 0.256 5 Q C -0.470 175.500 176.000 -0.049 0.000 0.960 5 Q CA -0.127 55.650 55.803 -0.043 0.000 0.934 5 Q CB 1.898 30.606 28.738 -0.050 0.000 1.200 5 Q HN 0.480 nan 8.270 nan 0.000 0.435 6 E N 0.964 121.145 120.200 -0.031 0.000 2.222 6 E HA 0.266 4.617 4.350 0.001 0.000 0.272 6 E C -0.571 176.019 176.600 -0.017 0.000 0.982 6 E CA -0.639 55.753 56.400 -0.014 0.000 0.842 6 E CB 1.376 31.074 29.700 -0.003 0.000 1.144 6 E HN 0.577 nan 8.360 nan 0.000 0.397 7 S N 0.392 116.090 115.700 -0.004 0.000 2.549 7 S HA 0.170 4.641 4.470 0.001 0.000 0.279 7 S C 1.035 175.613 174.600 -0.037 0.000 1.321 7 S CA -0.429 57.760 58.200 -0.019 0.000 1.054 7 S CB 1.411 64.609 63.200 -0.003 0.000 0.899 7 S HN 0.732 nan 8.310 nan 0.000 0.497 8 G N 1.543 110.307 108.800 -0.059 0.000 2.453 8 G HA2 0.142 4.102 3.960 0.001 0.000 0.215 8 G HA3 0.142 4.102 3.960 0.001 0.000 0.215 8 G C -2.040 172.795 174.900 -0.109 0.000 1.147 8 G CA -0.317 44.731 45.100 -0.087 0.000 0.802 8 G HN 0.590 nan 8.290 nan 0.000 0.535 9 P HA 0.253 nan 4.420 nan 0.000 0.264 9 P C 0.498 177.741 177.300 -0.096 0.000 1.236 9 P CA 0.475 63.508 63.100 -0.111 0.000 0.811 9 P CB 1.011 32.662 31.700 -0.082 0.000 0.840 10 G N 2.981 111.713 108.800 -0.113 0.000 3.519 10 G HA2 0.139 4.100 3.960 0.001 0.000 0.269 10 G HA3 0.139 4.100 3.960 0.001 0.000 0.269 10 G C -0.215 174.633 174.900 -0.086 0.000 1.028 10 G CA 0.012 45.050 45.100 -0.103 0.000 0.809 10 G HN 0.411 nan 8.290 nan 0.000 0.521 11 L N 2.075 123.252 121.223 -0.077 0.000 2.315 11 L HA 0.592 4.933 4.340 0.001 0.000 0.283 11 L C -0.606 176.265 176.870 0.002 0.000 1.089 11 L CA -0.437 54.385 54.840 -0.031 0.000 0.833 11 L CB 1.222 43.273 42.059 -0.014 0.000 1.170 11 L HN -0.134 nan 8.230 nan 0.000 0.442 12 V N 5.268 125.195 119.914 0.022 0.000 2.588 12 V HA 0.409 4.529 4.120 0.001 0.000 0.304 12 V C -0.032 176.092 176.094 0.050 0.000 1.042 12 V CA -0.791 61.521 62.300 0.020 0.000 0.877 12 V CB 1.630 33.451 31.823 -0.004 0.000 0.996 12 V HN 0.740 nan 8.190 nan 0.000 0.425 13 Q N 4.308 124.135 119.800 0.044 0.000 2.373 13 Q HA 0.274 4.615 4.340 0.001 0.000 0.255 13 Q C -2.408 173.615 176.000 0.038 0.000 0.980 13 Q CA -1.494 54.339 55.803 0.049 0.000 0.882 13 Q CB 0.869 29.630 28.738 0.038 0.000 1.249 13 Q HN 0.462 nan 8.270 nan 0.000 0.438 14 P HA -0.135 nan 4.420 nan 0.000 0.262 14 P C -0.208 177.104 177.300 0.021 0.000 1.182 14 P CA 0.968 64.089 63.100 0.034 0.000 0.761 14 P CB 0.650 32.370 31.700 0.034 0.000 0.795 15 S N 0.340 116.050 115.700 0.017 0.000 2.857 15 S HA -0.227 4.244 4.470 0.001 0.000 0.268 15 S C 0.326 174.925 174.600 -0.002 0.000 1.297 15 S CA 0.821 59.024 58.200 0.006 0.000 1.280 15 S CB -2.127 61.075 63.200 0.002 0.000 1.562 15 S HN 0.557 nan 8.310 nan 0.000 0.661 16 Q N 0.803 120.603 119.800 0.000 0.000 2.171 16 Q HA 0.691 5.031 4.340 0.001 0.000 0.217 16 Q C -0.122 175.866 176.000 -0.020 0.000 0.995 16 Q CA -0.399 55.398 55.803 -0.010 0.000 0.979 16 Q CB 1.160 29.896 28.738 -0.004 0.000 1.152 16 Q HN 0.430 nan 8.270 nan 0.000 0.525 17 S N 0.599 116.279 115.700 -0.033 0.000 2.616 17 S HA 0.402 4.873 4.470 0.001 0.000 0.277 17 S C -0.773 173.793 174.600 -0.057 0.000 1.234 17 S CA -0.643 57.525 58.200 -0.053 0.000 1.028 17 S CB 0.687 63.847 63.200 -0.066 0.000 0.988 17 S HN 0.343 nan 8.310 nan 0.000 0.522 18 L N 2.506 123.680 121.223 -0.081 0.000 2.296 18 L HA 0.622 4.962 4.340 0.001 0.000 0.286 18 L C -0.703 176.125 176.870 -0.071 0.000 1.023 18 L CA 0.164 54.956 54.840 -0.080 0.000 0.812 18 L CB 1.327 43.324 42.059 -0.104 0.000 1.223 18 L HN 0.531 nan 8.230 nan 0.000 0.421 19 S N 6.279 121.957 115.700 -0.036 0.000 2.605 19 S HA 0.741 5.211 4.470 0.001 0.000 0.308 19 S C -0.636 173.978 174.600 0.024 0.000 1.113 19 S CA -0.356 57.841 58.200 -0.004 0.000 1.049 19 S CB 0.882 64.086 63.200 0.008 0.000 1.001 19 S HN 0.520 nan 8.310 nan 0.000 0.480 20 I N 2.125 122.723 120.570 0.047 0.000 2.582 20 I HA 0.410 4.581 4.170 0.001 0.000 0.292 20 I C -0.398 175.767 176.117 0.079 0.000 1.066 20 I CA -0.494 60.837 61.300 0.052 0.000 1.053 20 I CB 2.554 40.582 38.000 0.047 0.000 1.241 20 I HN 0.381 nan 8.210 nan 0.000 0.421 21 T N 3.919 118.521 114.554 0.079 0.000 2.779 21 T HA 0.234 4.585 4.350 0.001 0.000 0.280 21 T C -0.870 173.836 174.700 0.010 0.000 0.987 21 T CA -0.331 61.736 62.100 -0.055 0.000 0.966 21 T CB 1.200 70.017 68.868 -0.085 0.000 0.933 21 T HN 0.620 nan 8.240 nan 0.000 0.442 22 c N 4.783 123.381 118.600 -0.003 0.000 2.251 22 c HA 0.588 5.159 4.570 0.001 0.000 0.323 22 c C 0.435 174.425 174.090 -0.167 0.000 1.241 22 c CA -0.319 55.982 56.329 -0.048 0.000 1.601 22 c CB -1.333 41.120 42.510 -0.094 0.000 2.251 22 c HN 0.913 nan 8.230 nan 0.000 0.488 23 T N 5.696 120.159 114.554 -0.151 0.000 2.744 23 T HA 0.396 4.747 4.350 0.001 0.000 0.291 23 T C -0.030 174.558 174.700 -0.187 0.000 0.957 23 T CA -0.196 61.799 62.100 -0.176 0.000 1.002 23 T CB 1.110 69.897 68.868 -0.136 0.000 0.919 23 T HN 0.545 nan 8.240 nan 0.000 0.468 24 V N 3.921 123.672 119.914 -0.271 0.000 2.617 24 V HA 0.740 4.861 4.120 0.001 0.000 0.298 24 V C 0.202 176.023 176.094 -0.455 0.000 1.048 24 V CA -0.405 61.627 62.300 -0.447 0.000 0.964 24 V CB 1.758 33.184 31.823 -0.662 0.000 1.004 24 V HN 1.099 nan 8.190 nan 0.000 0.466 25 S N 1.974 117.392 115.700 -0.470 0.000 2.556 25 S HA 0.745 5.216 4.470 0.001 0.000 0.271 25 S C 0.409 174.882 174.600 -0.213 0.000 1.135 25 S CA 0.079 58.099 58.200 -0.299 0.000 0.858 25 S CB 1.835 64.950 63.200 -0.142 0.000 1.114 25 S HN 2.092 nan 8.310 nan 0.000 0.468 26 G N 0.552 109.285 108.800 -0.111 0.000 2.205 26 G HA2 -0.154 3.807 3.960 0.001 0.000 0.261 26 G HA3 -0.154 3.807 3.960 0.001 0.000 0.261 26 G C -0.139 174.850 174.900 0.149 0.000 0.980 26 G CA 0.735 45.856 45.100 0.036 0.000 0.632 26 G HN 1.939 nan 8.290 nan 0.000 0.533 27 F N -1.407 118.487 119.950 -0.093 0.000 2.745 27 F HA 0.852 5.380 4.527 0.001 0.000 0.316 27 F C -0.362 175.432 175.800 -0.011 0.000 1.155 27 F CA -0.901 57.057 58.000 -0.071 0.000 0.937 27 F CB 1.171 40.017 39.000 -0.257 0.000 1.361 27 F HN 0.320 nan 8.300 nan 0.000 0.472 28 S N 0.596 116.462 115.700 0.276 0.000 2.501 28 S HA 0.533 5.004 4.470 0.001 0.000 0.301 28 S C 0.306 175.085 174.600 0.298 0.000 1.096 28 S CA -0.832 57.458 58.200 0.151 0.000 1.063 28 S CB 1.279 64.558 63.200 0.131 0.000 1.042 28 S HN 0.803 nan 8.310 nan 0.000 0.494 29 L N 3.254 124.563 121.223 0.143 0.000 2.551 29 L HA 0.025 4.366 4.340 0.001 0.000 0.228 29 L C 2.382 179.359 176.870 0.178 0.000 1.153 29 L CA 1.102 56.053 54.840 0.186 0.000 0.851 29 L CB -0.664 41.447 42.059 0.086 0.000 0.959 29 L HN 0.870 nan 8.230 nan 0.000 0.451 30 T N -5.816 108.824 114.554 0.144 0.000 3.088 30 T HA -0.023 4.328 4.350 0.001 0.000 0.259 30 T C 1.183 175.933 174.700 0.084 0.000 1.122 30 T CA 0.446 62.607 62.100 0.103 0.000 1.095 30 T CB 0.048 68.960 68.868 0.073 0.000 0.930 30 T HN 0.175 nan 8.240 nan 0.000 0.508 31 D N -0.556 119.915 120.400 0.118 0.000 2.423 31 D HA 0.196 4.837 4.640 0.001 0.000 0.212 31 D C -0.603 175.561 176.300 -0.226 0.000 1.060 31 D CA 0.263 54.239 54.000 -0.040 0.000 0.872 31 D CB 0.459 41.235 40.800 -0.040 0.000 1.012 31 D HN 0.427 nan 8.370 nan 0.000 0.503 32 Y N 0.231 120.600 120.300 0.116 0.000 2.462 32 Y HA 0.541 5.092 4.550 0.001 0.000 0.346 32 Y C 0.889 176.870 175.900 0.135 0.000 0.976 32 Y CA -1.069 57.094 58.100 0.105 0.000 1.044 32 Y CB 2.131 40.660 38.460 0.116 0.000 1.230 32 Y HN -0.259 nan 8.280 nan 0.000 0.455 33 G N 1.081 110.050 108.800 0.281 0.000 2.448 33 G HA2 0.520 4.480 3.960 0.001 0.000 0.285 33 G HA3 0.520 4.480 3.960 0.001 0.000 0.285 33 G C -1.445 173.554 174.900 0.165 0.000 1.176 33 G CA -0.501 44.737 45.100 0.229 0.000 0.852 33 G HN 0.430 nan 8.290 nan 0.000 0.530 34 V N 3.208 123.138 119.914 0.025 0.000 2.443 34 V HA 0.304 4.425 4.120 0.001 0.000 0.293 34 V C -0.336 175.651 176.094 -0.180 0.000 1.021 34 V CA -0.813 61.463 62.300 -0.041 0.000 0.848 34 V CB 0.946 32.746 31.823 -0.039 0.000 0.998 34 V HN 0.748 nan 8.190 nan 0.000 0.424 35 H N 2.654 121.616 119.070 -0.180 0.000 2.488 35 H HA 0.357 4.913 4.556 0.001 0.000 0.347 35 H C -1.352 173.676 175.328 -0.499 0.000 1.174 35 H CA -0.299 55.658 56.048 -0.151 0.000 1.307 35 H CB 1.722 31.570 29.762 0.143 0.000 1.517 35 H HN 0.577 nan 8.280 nan 0.000 0.554 36 W N 1.190 122.391 121.300 -0.166 0.000 2.619 36 W HA 0.434 5.095 4.660 0.001 0.000 0.327 36 W C -1.058 175.294 176.519 -0.279 0.000 1.027 36 W CA -0.410 56.799 57.345 -0.226 0.000 1.233 36 W CB 1.429 30.765 29.460 -0.208 0.000 1.370 36 W HN 0.156 nan 8.180 nan 0.000 0.453 37 V N 4.088 124.019 119.914 0.029 0.000 2.789 37 V HA 0.638 4.758 4.120 0.001 0.000 0.311 37 V C -0.188 175.958 176.094 0.087 0.000 1.073 37 V CA -1.365 60.979 62.300 0.073 0.000 0.921 37 V CB 1.910 33.862 31.823 0.215 0.000 1.009 37 V HN 0.564 nan 8.190 nan 0.000 0.426 38 R N 2.716 123.174 120.500 -0.070 0.000 2.892 38 R HA 0.830 5.171 4.340 0.001 0.000 0.265 38 R C -0.968 175.302 176.300 -0.050 0.000 1.025 38 R CA -0.888 55.054 56.100 -0.263 0.000 0.982 38 R CB 2.216 32.000 30.300 -0.860 0.000 1.185 38 R HN 0.670 nan 8.270 nan 0.000 0.484 39 Q N 1.942 121.723 119.800 -0.032 0.000 2.444 39 Q HA 0.270 4.610 4.340 0.001 0.000 0.251 39 Q C -1.418 174.592 176.000 0.016 0.000 0.939 39 Q CA -0.428 55.404 55.803 0.048 0.000 0.740 39 Q CB 2.079 30.913 28.738 0.160 0.000 1.308 39 Q HN 0.811 nan 8.270 nan 0.000 0.461 40 S N 4.296 120.006 115.700 0.015 0.000 2.576 40 S HA 0.318 4.789 4.470 0.001 0.000 0.276 40 S C -2.396 172.233 174.600 0.048 0.000 1.339 40 S CA -0.785 57.437 58.200 0.038 0.000 1.039 40 S CB 0.605 63.836 63.200 0.053 0.000 0.902 40 S HN 0.542 nan 8.310 nan 0.000 0.516 41 P HA 0.203 nan 4.420 nan 0.000 0.262 41 P C 0.902 178.230 177.300 0.048 0.000 1.199 41 P CA 0.896 64.029 63.100 0.055 0.000 0.763 41 P CB 0.136 31.875 31.700 0.066 0.000 0.790 42 G N 2.162 110.986 108.800 0.039 0.000 2.176 42 G HA2 -0.242 3.719 3.960 0.001 0.000 0.253 42 G HA3 -0.242 3.719 3.960 0.001 0.000 0.253 42 G C 0.199 175.117 174.900 0.029 0.000 0.979 42 G CA -0.022 45.098 45.100 0.033 0.000 0.641 42 G HN 0.524 nan 8.290 nan 0.000 0.530 43 K N -0.182 120.237 120.400 0.032 0.000 2.313 43 K HA 0.650 4.971 4.320 0.001 0.000 0.235 43 K C 1.058 177.671 176.600 0.021 0.000 1.035 43 K CA -0.459 55.847 56.287 0.031 0.000 0.868 43 K CB 1.483 34.008 32.500 0.042 0.000 1.232 43 K HN 0.204 nan 8.250 nan 0.000 0.459 44 G N 0.288 109.100 108.800 0.020 0.000 2.531 44 G HA2 0.364 4.325 3.960 0.001 0.000 0.253 44 G HA3 0.364 4.325 3.960 0.001 0.000 0.253 44 G C -0.480 174.428 174.900 0.013 0.000 1.439 44 G CA -0.784 44.319 45.100 0.005 0.000 1.056 44 G HN 0.313 nan 8.290 nan 0.000 0.555 45 L N 0.087 121.311 121.223 0.002 0.000 2.326 45 L HA 0.390 4.731 4.340 0.001 0.000 0.278 45 L C 0.151 177.064 176.870 0.071 0.000 1.092 45 L CA -0.146 54.710 54.840 0.025 0.000 0.810 45 L CB 1.404 43.459 42.059 -0.007 0.000 1.153 45 L HN 0.564 nan 8.230 nan 0.000 0.439 46 E N 2.776 123.030 120.200 0.091 0.000 2.220 46 E HA 0.123 4.473 4.350 0.001 0.000 0.256 46 E C -1.443 175.254 176.600 0.161 0.000 0.881 46 E CA -0.765 55.711 56.400 0.127 0.000 0.766 46 E CB 1.006 30.765 29.700 0.098 0.000 1.187 46 E HN 0.466 nan 8.360 nan 0.000 0.419 47 W N 6.440 127.759 121.300 0.032 0.000 2.303 47 W HA 0.160 4.820 4.660 0.001 0.000 0.318 47 W C -0.244 176.291 176.519 0.027 0.000 1.362 47 W CA -0.003 57.372 57.345 0.051 0.000 1.234 47 W CB 0.578 30.091 29.460 0.089 0.000 1.248 47 W HN 0.687 nan 8.180 nan 0.000 0.546 48 L N 5.005 125.983 121.223 -0.410 0.000 2.349 48 L HA 0.527 4.868 4.340 0.001 0.000 0.200 48 L C 1.304 177.749 176.870 -0.708 0.000 1.064 48 L CA 0.592 55.136 54.840 -0.494 0.000 0.821 48 L CB -0.610 41.273 42.059 -0.295 0.000 1.027 48 L HN 0.604 nan 8.230 nan 0.000 0.476 49 G N -1.015 107.058 108.800 -1.211 0.000 2.342 49 G HA2 0.441 4.402 3.960 0.001 0.000 0.297 49 G HA3 0.441 4.402 3.960 0.001 0.000 0.297 49 G C -2.243 172.200 174.900 -0.762 0.000 1.313 49 G CA -0.132 44.285 45.100 -1.138 0.000 0.830 49 G HN -0.200 nan 8.290 nan 0.000 0.506 50 V N -0.491 119.100 119.914 -0.537 0.000 3.120 50 V HA 0.799 4.920 4.120 0.001 0.000 0.303 50 V C -1.607 174.134 176.094 -0.588 0.000 1.238 50 V CA -0.812 61.197 62.300 -0.486 0.000 1.008 50 V CB 2.028 33.440 31.823 -0.685 0.000 1.064 50 V HN 1.153 nan 8.190 nan 0.000 0.434 51 I N 5.221 125.557 120.570 -0.391 0.000 2.439 51 I HA 0.499 4.669 4.170 0.001 0.000 0.283 51 I C -0.595 175.417 176.117 -0.176 0.000 1.023 51 I CA -0.309 60.829 61.300 -0.269 0.000 1.100 51 I CB 0.681 38.670 38.000 -0.018 0.000 1.238 51 I HN 0.657 nan 8.210 nan 0.000 0.445 52 W N 4.579 125.874 121.300 -0.008 0.000 2.093 52 W HA 0.083 4.743 4.660 0.001 0.000 0.352 52 W C 1.813 178.348 176.519 0.028 0.000 1.294 52 W CA -0.064 57.279 57.345 -0.003 0.000 1.290 52 W CB 0.256 29.712 29.460 -0.007 0.000 1.149 52 W HN 0.707 nan 8.180 nan 0.000 0.606 53 S N 0.382 116.256 115.700 0.290 0.000 2.387 53 S HA -0.178 4.292 4.470 0.001 0.000 0.230 53 S C 1.739 176.429 174.600 0.150 0.000 1.035 53 S CA 1.553 59.859 58.200 0.177 0.000 1.014 53 S CB -0.875 62.388 63.200 0.105 0.000 0.836 53 S HN 0.632 nan 8.310 nan 0.000 0.466 54 G N -0.006 108.891 108.800 0.161 0.000 2.920 54 G HA2 0.418 4.379 3.960 0.001 0.000 0.208 54 G HA3 0.418 4.379 3.960 0.001 0.000 0.208 54 G C 1.060 176.048 174.900 0.146 0.000 1.159 54 G CA 0.058 45.235 45.100 0.127 0.000 0.784 54 G HN 1.436 nan 8.290 nan 0.000 0.535 55 G N -1.338 107.568 108.800 0.177 0.000 2.195 55 G HA2 -0.055 3.906 3.960 0.001 0.000 0.246 55 G HA3 -0.055 3.906 3.960 0.001 0.000 0.246 55 G C 0.803 175.795 174.900 0.154 0.000 0.984 55 G CA 0.223 45.413 45.100 0.150 0.000 0.633 55 G HN 1.092 nan 8.290 nan 0.000 0.525 56 G N 0.190 109.139 108.800 0.248 0.000 2.527 56 G HA2 0.634 4.595 3.960 0.001 0.000 0.248 56 G HA3 0.634 4.595 3.960 0.001 0.000 0.248 56 G C 0.295 175.206 174.900 0.019 0.000 1.231 56 G CA 1.047 46.316 45.100 0.281 0.000 0.838 56 G HN 1.336 nan 8.290 nan 0.000 0.570 57 T N -2.050 112.410 114.554 -0.158 0.000 2.907 57 T HA 0.790 5.140 4.350 0.001 0.000 0.292 57 T C -0.414 173.899 174.700 -0.644 0.000 1.043 57 T CA -0.432 61.332 62.100 -0.560 0.000 1.003 57 T CB 2.244 70.823 68.868 -0.481 0.000 1.084 57 T HN 1.475 nan 8.240 nan 0.000 0.483 58 A N 1.458 123.744 122.820 -0.889 0.000 2.488 58 A HA 0.778 5.098 4.320 0.001 0.000 0.298 58 A C -1.849 175.443 177.584 -0.488 0.000 1.044 58 A CA -0.994 50.790 52.037 -0.422 0.000 0.693 58 A CB 1.125 20.103 19.000 -0.037 0.000 1.272 58 A HN 0.843 nan 8.150 nan 0.000 0.402 59 Y N -0.133 120.262 120.300 0.158 0.000 2.576 59 Y HA 0.524 5.074 4.550 0.001 0.000 0.346 59 Y C 0.744 176.834 175.900 0.317 0.000 1.018 59 Y CA -0.823 57.331 58.100 0.090 0.000 1.050 59 Y CB 2.232 40.724 38.460 0.054 0.000 1.280 59 Y HN 0.565 nan 8.280 nan 0.000 0.474 60 T N 1.742 116.595 114.554 0.500 0.000 2.853 60 T HA 0.160 4.511 4.350 0.001 0.000 0.298 60 T C 1.247 176.228 174.700 0.468 0.000 0.978 60 T CA 0.432 62.861 62.100 0.548 0.000 1.152 60 T CB 1.073 70.276 68.868 0.559 0.000 0.914 60 T HN 0.881 nan 8.240 nan 0.000 0.539 61 A N 4.108 127.141 122.820 0.355 0.000 1.915 61 A HA -0.195 4.126 4.320 0.001 0.000 0.220 61 A C 2.553 180.252 177.584 0.192 0.000 1.198 61 A CA 2.253 54.438 52.037 0.247 0.000 0.647 61 A CB -1.169 17.943 19.000 0.186 0.000 0.825 61 A HN 0.984 nan 8.150 nan 0.000 0.456 62 A N -2.289 120.641 122.820 0.183 0.000 2.076 62 A HA 0.064 4.385 4.320 0.001 0.000 0.220 62 A C 1.650 179.129 177.584 -0.175 0.000 1.160 62 A CA 1.510 53.538 52.037 -0.016 0.000 0.653 62 A CB -0.599 18.345 19.000 -0.093 0.000 0.801 62 A HN 0.548 nan 8.150 nan 0.000 0.455 63 F N -1.552 118.438 119.950 0.065 0.000 2.704 63 F HA 0.307 4.835 4.527 0.001 0.000 0.304 63 F C 1.642 177.392 175.800 -0.083 0.000 1.094 63 F CA -0.493 57.511 58.000 0.007 0.000 1.275 63 F CB -0.102 38.918 39.000 0.033 0.000 1.073 63 F HN 0.054 nan 8.300 nan 0.000 0.586 64 I N 0.308 120.948 120.570 0.118 0.000 2.181 64 I HA -0.408 3.763 4.170 0.001 0.000 0.247 64 I C 2.396 178.444 176.117 -0.115 0.000 1.081 64 I CA 2.071 63.364 61.300 -0.011 0.000 1.340 64 I CB -0.407 37.654 38.000 0.102 0.000 1.036 64 I HN 0.194 nan 8.210 nan 0.000 0.417 65 S N 0.194 115.857 115.700 -0.063 0.000 2.489 65 S HA -0.015 4.456 4.470 0.001 0.000 0.228 65 S C 1.850 176.388 174.600 -0.103 0.000 0.995 65 S CA 0.259 58.413 58.200 -0.078 0.000 0.934 65 S CB -0.171 62.998 63.200 -0.051 0.000 0.771 65 S HN 0.466 nan 8.310 nan 0.000 0.522 66 R N -0.559 119.884 120.500 -0.095 0.000 2.237 66 R HA 0.387 4.728 4.340 0.001 0.000 0.195 66 R C -0.574 175.612 176.300 -0.190 0.000 0.956 66 R CA -0.067 55.981 56.100 -0.087 0.000 1.029 66 R CB -0.026 30.289 30.300 0.025 0.000 0.972 66 R HN 0.273 nan 8.270 nan 0.000 0.493 67 L N 0.908 121.940 121.223 -0.318 0.000 2.344 67 L HA 0.362 4.703 4.340 0.001 0.000 0.272 67 L C -0.758 175.714 176.870 -0.663 0.000 1.035 67 L CA -0.568 53.938 54.840 -0.556 0.000 0.807 67 L CB 1.545 43.231 42.059 -0.622 0.000 1.237 67 L HN -0.062 nan 8.230 nan 0.000 0.442 68 N N 2.100 120.490 118.700 -0.517 0.000 2.537 68 N HA 0.513 5.254 4.740 0.001 0.000 0.281 68 N C -1.800 173.653 175.510 -0.095 0.000 1.097 68 N CA -0.238 52.678 53.050 -0.223 0.000 0.964 68 N CB 1.069 39.473 38.487 -0.139 0.000 1.588 68 N HN 0.441 nan 8.380 nan 0.000 0.511 69 I N 4.043 124.710 120.570 0.161 0.000 2.436 69 I HA 0.468 4.639 4.170 0.001 0.000 0.289 69 I C -0.879 175.398 176.117 0.267 0.000 1.010 69 I CA -0.918 60.458 61.300 0.127 0.000 1.098 69 I CB 1.110 39.187 38.000 0.129 0.000 1.266 69 I HN 0.590 nan 8.210 nan 0.000 0.434 70 Y N 5.049 125.427 120.300 0.131 0.000 2.677 70 Y HA 0.835 5.386 4.550 0.001 0.000 0.334 70 Y C -1.220 174.858 175.900 0.297 0.000 1.154 70 Y CA -1.215 56.983 58.100 0.163 0.000 1.070 70 Y CB 1.530 40.045 38.460 0.092 0.000 1.294 70 Y HN 0.542 nan 8.280 nan 0.000 0.475 71 K N -0.132 120.485 120.400 0.362 0.000 2.548 71 K HA 0.481 4.801 4.320 0.001 0.000 0.282 71 K C -2.221 174.588 176.600 0.349 0.000 1.006 71 K CA -0.929 55.534 56.287 0.293 0.000 0.892 71 K CB 2.307 34.902 32.500 0.158 0.000 1.499 71 K HN 0.631 nan 8.250 nan 0.000 0.433 72 D N 0.578 121.153 120.400 0.292 0.000 2.389 72 D HA 0.250 4.890 4.640 0.001 0.000 0.256 72 D C -0.287 176.087 176.300 0.123 0.000 1.239 72 D CA -0.402 53.740 54.000 0.237 0.000 0.925 72 D CB 1.068 42.059 40.800 0.318 0.000 1.145 72 D HN 0.582 nan 8.370 nan 0.000 0.542 73 N N 0.916 119.676 118.700 0.100 0.000 2.094 73 N HA -0.190 4.551 4.740 0.001 0.000 0.191 73 N C 1.796 177.328 175.510 0.037 0.000 1.023 73 N CA 1.542 54.628 53.050 0.062 0.000 0.857 73 N CB -0.060 38.468 38.487 0.067 0.000 1.013 73 N HN 0.521 nan 8.380 nan 0.000 0.426 74 S N 0.218 115.946 115.700 0.048 0.000 2.419 74 S HA -0.013 4.458 4.470 0.001 0.000 0.233 74 S C 1.406 176.018 174.600 0.021 0.000 1.016 74 S CA 0.823 59.042 58.200 0.032 0.000 0.974 74 S CB -0.065 63.159 63.200 0.039 0.000 0.786 74 S HN 0.267 nan 8.310 nan 0.000 0.492 75 K N 0.860 121.280 120.400 0.033 0.000 2.358 75 K HA 0.225 4.545 4.320 0.001 0.000 0.197 75 K C -0.302 176.274 176.600 -0.040 0.000 1.025 75 K CA -0.031 56.265 56.287 0.016 0.000 1.104 75 K CB 0.018 32.558 32.500 0.067 0.000 0.855 75 K HN 0.237 nan 8.250 nan 0.000 0.531 76 N N 2.218 120.879 118.700 -0.065 0.000 2.725 76 N HA -0.189 4.551 4.740 0.001 0.000 0.249 76 N C -0.939 174.461 175.510 -0.183 0.000 1.103 76 N CA 1.116 54.079 53.050 -0.145 0.000 0.707 76 N CB -1.140 37.232 38.487 -0.192 0.000 1.043 76 N HN 0.473 nan 8.380 nan 0.000 0.553 77 Q N -0.195 119.504 119.800 -0.169 0.000 2.353 77 Q HA 0.660 5.000 4.340 0.001 0.000 0.268 77 Q C -0.566 175.169 176.000 -0.441 0.000 1.045 77 Q CA -0.703 54.885 55.803 -0.359 0.000 0.811 77 Q CB 2.735 31.187 28.738 -0.477 0.000 1.305 77 Q HN -0.017 nan 8.270 nan 0.000 0.447 78 V N 3.045 122.676 119.914 -0.472 0.000 2.495 78 V HA 0.524 4.645 4.120 0.001 0.000 0.298 78 V C -1.012 174.809 176.094 -0.455 0.000 1.031 78 V CA -0.627 61.522 62.300 -0.251 0.000 0.871 78 V CB 0.995 32.871 31.823 0.090 0.000 0.988 78 V HN 0.570 nan 8.190 nan 0.000 0.432 79 F N 4.350 124.173 119.950 -0.211 0.000 2.458 79 F HA 0.605 5.133 4.527 0.001 0.000 0.336 79 F C -0.435 175.116 175.800 -0.415 0.000 1.114 79 F CA -0.678 57.079 58.000 -0.405 0.000 0.987 79 F CB 1.601 40.011 39.000 -0.982 0.000 1.130 79 F HN 0.428 nan 8.300 nan 0.000 0.458 80 F N 2.786 122.405 119.950 -0.551 0.000 2.458 80 F HA 0.576 5.103 4.527 0.001 0.000 0.336 80 F C -0.724 174.819 175.800 -0.429 0.000 1.114 80 F CA -0.408 57.072 58.000 -0.866 0.000 0.987 80 F CB 1.085 38.997 39.000 -1.812 0.000 1.130 80 F HN 0.505 nan 8.300 nan 0.000 0.458 81 E N 7.213 126.914 120.200 -0.832 0.000 2.263 81 E HA 0.357 4.708 4.350 0.001 0.000 0.268 81 E C -1.366 174.738 176.600 -0.827 0.000 0.884 81 E CA -0.841 55.214 56.400 -0.575 0.000 0.766 81 E CB 2.593 32.153 29.700 -0.234 0.000 1.196 81 E HN 0.713 nan 8.360 nan 0.000 0.416 82 M N 3.535 122.767 119.600 -0.613 0.000 2.263 82 M HA 0.325 4.805 4.480 0.001 0.000 0.295 82 M C -1.484 174.703 176.300 -0.189 0.000 1.028 82 M CA -0.604 54.446 55.300 -0.416 0.000 0.921 82 M CB 1.322 33.755 32.600 -0.279 0.000 1.601 82 M HN 0.533 nan 8.290 nan 0.000 0.440 83 N N 1.384 120.003 118.700 -0.136 0.000 2.485 83 N HA 0.564 5.305 4.740 0.001 0.000 0.280 83 N C -0.913 174.575 175.510 -0.037 0.000 1.205 83 N CA -0.458 52.543 53.050 -0.083 0.000 0.959 83 N CB 1.226 39.661 38.487 -0.087 0.000 1.206 83 N HN 0.673 nan 8.380 nan 0.000 0.545 84 S N -1.074 114.610 115.700 -0.027 0.000 3.628 84 S HA -0.127 4.343 4.470 0.001 0.000 0.373 84 S C -0.229 174.379 174.600 0.014 0.000 0.968 84 S CA -0.044 58.150 58.200 -0.010 0.000 1.215 84 S CB -1.634 61.556 63.200 -0.018 0.000 0.912 84 S HN 0.475 nan 8.310 nan 0.000 0.495 85 L N 1.356 122.592 121.223 0.022 0.000 2.410 85 L HA 0.212 4.552 4.340 0.001 0.000 0.273 85 L C 0.898 177.800 176.870 0.052 0.000 1.152 85 L CA 0.660 55.531 54.840 0.051 0.000 0.855 85 L CB 0.277 42.361 42.059 0.043 0.000 1.129 85 L HN 0.445 nan 8.230 nan 0.000 0.463 86 Q N 1.379 121.220 119.800 0.069 0.000 2.378 86 Q HA 0.400 4.741 4.340 0.001 0.000 0.276 86 Q C 0.783 176.832 176.000 0.082 0.000 1.083 86 Q CA -0.455 55.385 55.803 0.061 0.000 0.856 86 Q CB 1.588 30.354 28.738 0.047 0.000 1.383 86 Q HN 0.674 nan 8.270 nan 0.000 0.458 87 A N 1.589 124.454 122.820 0.074 0.000 1.958 87 A HA -0.247 4.074 4.320 0.001 0.000 0.221 87 A C 1.231 178.875 177.584 0.100 0.000 1.178 87 A CA 2.329 54.417 52.037 0.086 0.000 0.642 87 A CB -0.702 18.341 19.000 0.071 0.000 0.816 87 A HN 0.785 nan 8.150 nan 0.000 0.453 88 N N -0.667 118.089 118.700 0.094 0.000 2.515 88 N HA -0.049 4.692 4.740 0.001 0.000 0.191 88 N C 0.096 175.691 175.510 0.143 0.000 1.182 88 N CA 0.993 54.105 53.050 0.103 0.000 0.879 88 N CB -0.328 38.207 38.487 0.080 0.000 0.984 88 N HN 0.399 nan 8.380 nan 0.000 0.453 89 D N -0.236 120.267 120.400 0.172 0.000 2.349 89 D HA 0.023 4.663 4.640 0.001 0.000 0.214 89 D C -0.299 176.179 176.300 0.297 0.000 1.063 89 D CA 0.248 54.405 54.000 0.262 0.000 0.847 89 D CB 0.174 41.133 40.800 0.266 0.000 0.933 89 D HN 0.136 nan 8.370 nan 0.000 0.513 90 T N 1.625 116.303 114.554 0.207 0.000 2.829 90 T HA 0.421 4.772 4.350 0.001 0.000 0.293 90 T C 0.214 175.031 174.700 0.194 0.000 0.970 90 T CA 0.113 62.330 62.100 0.195 0.000 1.168 90 T CB 0.780 69.737 68.868 0.148 0.000 0.911 90 T HN 0.145 nan 8.240 nan 0.000 0.535 91 A N 4.255 127.220 122.820 0.242 0.000 2.483 91 A HA 0.641 4.962 4.320 0.001 0.000 0.294 91 A C -1.355 176.316 177.584 0.146 0.000 1.077 91 A CA -0.903 51.210 52.037 0.127 0.000 0.633 91 A CB 0.940 19.917 19.000 -0.038 0.000 1.318 91 A HN 0.544 nan 8.150 nan 0.000 0.455 92 M N 1.125 120.713 119.600 -0.021 0.000 2.144 92 M HA 0.414 4.895 4.480 0.001 0.000 0.356 92 M C -1.663 174.441 176.300 -0.328 0.000 1.217 92 M CA 0.111 55.314 55.300 -0.162 0.000 1.087 92 M CB 0.003 32.470 32.600 -0.221 0.000 1.609 92 M HN 0.577 nan 8.290 nan 0.000 0.467 93 Y N 3.379 123.427 120.300 -0.419 0.000 2.335 93 Y HA 0.472 5.022 4.550 0.001 0.000 0.338 93 Y C -0.773 174.887 175.900 -0.400 0.000 0.977 93 Y CA -0.500 57.416 58.100 -0.307 0.000 1.114 93 Y CB 1.105 39.421 38.460 -0.241 0.000 1.182 93 Y HN 0.471 nan 8.280 nan 0.000 0.463 94 Y N 1.446 121.791 120.300 0.075 0.000 2.509 94 Y HA 0.619 5.169 4.550 0.001 0.000 0.341 94 Y C 0.062 175.768 175.900 -0.324 0.000 1.038 94 Y CA -1.409 56.685 58.100 -0.011 0.000 1.089 94 Y CB 1.421 39.988 38.460 0.178 0.000 1.241 94 Y HN 0.672 nan 8.280 nan 0.000 0.468 95 c N 0.447 118.799 118.600 -0.414 0.000 2.435 95 c HA 1.027 5.598 4.570 0.001 0.000 0.333 95 c C -0.230 173.533 174.090 -0.545 0.000 1.202 95 c CA -0.885 54.858 56.329 -0.977 0.000 1.830 95 c CB 0.434 42.078 42.510 -1.443 0.000 2.326 95 c HN 1.041 nan 8.230 nan 0.000 0.507 96 A N 2.777 125.236 122.820 -0.601 0.000 2.517 96 A HA 0.796 5.116 4.320 0.001 0.000 0.297 96 A C -0.384 177.023 177.584 -0.296 0.000 1.050 96 A CA -0.665 51.002 52.037 -0.618 0.000 0.694 96 A CB 1.030 19.177 19.000 -1.422 0.000 1.277 96 A HN 1.198 nan 8.150 nan 0.000 0.400 97 R N 1.673 122.031 120.500 -0.238 0.000 2.531 97 R HA 0.741 5.081 4.340 0.001 0.000 0.273 97 R C -0.534 175.758 176.300 -0.013 0.000 1.070 97 R CA -0.237 55.785 56.100 -0.131 0.000 1.112 97 R CB 0.867 30.842 30.300 -0.542 0.000 1.049 97 R HN 0.750 nan 8.270 nan 0.000 0.508 98 R N 1.655 122.255 120.500 0.166 0.000 2.542 98 R HA 0.278 4.618 4.340 0.001 0.000 0.284 98 R C -0.956 175.421 176.300 0.129 0.000 1.167 98 R CA -0.268 55.874 56.100 0.071 0.000 1.000 98 R CB 1.621 31.840 30.300 -0.134 0.000 1.229 98 R HN 0.976 nan 8.270 nan 0.000 0.416 99 G N 1.124 109.908 108.800 -0.028 0.000 2.525 99 G HA2 0.347 4.307 3.960 0.001 0.000 0.287 99 G HA3 0.347 4.307 3.960 0.001 0.000 0.287 99 G C -0.633 174.115 174.900 -0.253 0.000 1.350 99 G CA -0.486 44.391 45.100 -0.371 0.000 1.039 99 G HN 0.511 nan 8.290 nan 0.000 0.513 100 S N -1.627 113.923 115.700 -0.251 0.000 2.672 100 S HA 0.298 4.769 4.470 0.001 0.000 0.276 100 S C -0.497 173.988 174.600 -0.191 0.000 1.207 100 S CA -0.400 57.701 58.200 -0.165 0.000 1.002 100 S CB 1.040 64.165 63.200 -0.125 0.000 0.998 100 S HN 0.455 nan 8.310 nan 0.000 0.542 101 Y N 4.222 124.381 120.300 -0.235 0.000 2.895 101 Y HA 0.075 4.625 4.550 0.001 0.000 0.334 101 Y C -1.332 174.364 175.900 -0.341 0.000 1.261 101 Y CA -1.020 56.914 58.100 -0.277 0.000 1.560 101 Y CB 0.468 38.807 38.460 -0.202 0.000 1.253 101 Y HN 0.382 nan 8.280 nan 0.000 0.582 102 P HA 0.066 nan 4.420 nan 0.000 0.249 102 P C -0.946 175.625 177.300 -1.215 0.000 1.583 102 P CA 0.512 62.664 63.100 -1.580 0.000 0.988 102 P CB -0.343 30.455 31.700 -1.503 0.000 1.530 103 Y N 0.780 120.657 120.300 -0.705 0.000 2.681 103 Y HA 0.147 4.698 4.550 0.001 0.000 0.267 103 Y C 1.242 176.453 175.900 -1.148 0.000 1.166 103 Y CA -0.897 56.582 58.100 -1.034 0.000 1.209 103 Y CB -0.126 38.009 38.460 -0.542 0.000 1.161 103 Y HN 0.022 nan 8.280 nan 0.000 0.534 104 N N 1.080 119.331 118.700 -0.749 0.000 3.254 104 N HA -0.015 4.725 4.740 0.001 0.000 0.308 104 N C -1.195 174.125 175.510 -0.317 0.000 1.281 104 N CA 0.132 52.927 53.050 -0.424 0.000 1.212 104 N CB -1.034 37.331 38.487 -0.202 0.000 1.478 104 N HN 0.335 nan 8.380 nan 0.000 0.548 105 Y N -2.961 117.268 120.300 -0.118 0.000 2.562 105 Y HA 0.543 5.093 4.550 0.001 0.000 0.345 105 Y C -0.754 175.053 175.900 -0.156 0.000 1.045 105 Y CA -2.347 55.690 58.100 -0.105 0.000 1.028 105 Y CB 0.263 38.736 38.460 0.023 0.000 1.297 105 Y HN -0.122 nan 8.280 nan 0.000 0.463 106 F N 2.933 123.035 119.950 0.252 0.000 2.640 106 F HA 0.154 4.682 4.527 0.001 0.000 0.354 106 F C 1.005 176.968 175.800 0.273 0.000 1.213 106 F CA -0.584 57.495 58.000 0.131 0.000 1.314 106 F CB -0.235 38.847 39.000 0.136 0.000 1.679 106 F HN 0.667 nan 8.300 nan 0.000 0.622 107 D N -0.209 120.407 120.400 0.361 0.000 2.077 107 D HA -0.112 4.529 4.640 0.001 0.000 0.196 107 D C 0.508 176.956 176.300 0.247 0.000 0.986 107 D CA 1.147 55.289 54.000 0.237 0.000 0.829 107 D CB -0.384 40.489 40.800 0.122 0.000 0.983 107 D HN 0.137 nan 8.370 nan 0.000 0.453 108 V N 0.148 120.131 119.914 0.116 0.000 2.435 108 V HA 0.370 4.490 4.120 0.001 0.000 0.290 108 V C -0.889 175.265 176.094 0.100 0.000 1.030 108 V CA -0.911 61.456 62.300 0.111 0.000 0.881 108 V CB 1.174 32.970 31.823 -0.045 0.000 0.983 108 V HN 0.150 nan 8.190 nan 0.000 0.445 109 W N 1.810 123.080 121.300 -0.050 0.000 2.706 109 W HA 0.744 5.405 4.660 0.001 0.000 0.346 109 W C 0.635 177.140 176.519 -0.022 0.000 1.071 109 W CA -0.621 56.694 57.345 -0.051 0.000 1.206 109 W CB 1.565 30.959 29.460 -0.110 0.000 1.413 109 W HN 0.778 nan 8.180 nan 0.000 0.542 110 G N 0.332 109.258 108.800 0.210 0.000 2.572 110 G HA2 0.170 4.131 3.960 0.001 0.000 0.261 110 G HA3 0.170 4.131 3.960 0.001 0.000 0.261 110 G C 0.161 175.216 174.900 0.260 0.000 1.197 110 G CA -0.414 44.774 45.100 0.147 0.000 0.870 110 G HN 0.610 nan 8.290 nan 0.000 0.548 111 Q N -0.554 119.345 119.800 0.165 0.000 2.472 111 Q HA 0.318 4.659 4.340 0.001 0.000 0.208 111 Q C 1.111 177.225 176.000 0.189 0.000 0.958 111 Q CA 0.855 56.770 55.803 0.187 0.000 0.932 111 Q CB -0.139 28.651 28.738 0.086 0.000 1.007 111 Q HN 1.212 nan 8.270 nan 0.000 0.508 112 G N -0.537 108.307 108.800 0.074 0.000 2.675 112 G HA2 -0.166 3.795 3.960 0.001 0.000 0.686 112 G HA3 -0.166 3.795 3.960 0.001 0.000 0.686 112 G C -0.719 174.078 174.900 -0.172 0.000 1.215 112 G CA -0.466 44.483 45.100 -0.252 0.000 0.777 112 G HN 0.072 nan 8.290 nan 0.000 0.638 113 T N 1.800 116.245 114.554 -0.182 0.000 2.770 113 T HA 0.612 4.962 4.350 0.001 0.000 0.283 113 T C 0.409 175.056 174.700 -0.089 0.000 0.988 113 T CA -0.077 61.963 62.100 -0.099 0.000 0.957 113 T CB 1.400 70.236 68.868 -0.054 0.000 0.930 113 T HN 0.756 nan 8.240 nan 0.000 0.443 114 T N 3.636 118.138 114.554 -0.086 0.000 2.727 114 T HA 0.333 4.683 4.350 0.001 0.000 0.295 114 T C 0.267 174.939 174.700 -0.048 0.000 0.915 114 T CA -0.379 61.685 62.100 -0.059 0.000 1.066 114 T CB 0.164 68.983 68.868 -0.082 0.000 0.891 114 T HN 0.303 nan 8.240 nan 0.000 0.516 115 V N 4.869 124.793 119.914 0.016 0.000 2.394 115 V HA 0.445 4.565 4.120 0.001 0.000 0.282 115 V C 0.396 176.514 176.094 0.040 0.000 1.031 115 V CA -0.586 61.708 62.300 -0.010 0.000 0.881 115 V CB 1.563 33.334 31.823 -0.088 0.000 0.982 115 V HN 0.915 nan 8.190 nan 0.000 0.451 116 T N 4.189 118.750 114.554 0.012 0.000 2.841 116 T HA 0.493 4.844 4.350 0.001 0.000 0.285 116 T C -0.446 174.309 174.700 0.092 0.000 0.991 116 T CA -0.459 61.680 62.100 0.064 0.000 0.966 116 T CB 1.667 70.546 68.868 0.019 0.000 0.962 116 T HN 0.292 nan 8.240 nan 0.000 0.438 117 V N 3.122 123.111 119.914 0.125 0.000 2.318 117 V HA 0.737 4.858 4.120 0.001 0.000 0.271 117 V C 0.168 176.353 176.094 0.151 0.000 1.030 117 V CA -0.279 62.091 62.300 0.117 0.000 0.844 117 V CB 0.734 32.616 31.823 0.099 0.000 1.015 117 V HN 0.961 nan 8.190 nan 0.000 0.460 118 S N 2.895 118.698 115.700 0.172 0.000 2.565 118 S HA 0.423 4.893 4.470 0.001 0.000 0.269 118 S C 0.556 175.239 174.600 0.138 0.000 1.153 118 S CA -0.236 58.072 58.200 0.179 0.000 0.835 118 S CB 2.366 65.764 63.200 0.331 0.000 1.122 118 S HN 0.491 nan 8.310 nan 0.000 0.462 119 S N 1.144 116.886 115.700 0.070 0.000 2.548 119 S HA 0.389 4.860 4.470 0.001 0.000 0.215 119 S C 0.793 175.404 174.600 0.018 0.000 0.976 119 S CA 0.331 58.556 58.200 0.042 0.000 0.908 119 S CB -0.112 63.095 63.200 0.013 0.000 0.781 119 S HN 0.936 nan 8.310 nan 0.000 0.519 120 A N 2.239 125.035 122.820 -0.040 0.000 2.483 120 A HA 0.219 4.540 4.320 0.001 0.000 0.238 120 A C 0.416 177.996 177.584 -0.007 0.000 1.070 120 A CA -0.002 51.913 52.037 -0.203 0.000 0.770 120 A CB 0.076 18.627 19.000 -0.748 0.000 1.008 120 A HN 0.389 nan 8.150 nan 0.000 0.497 121 K N 1.287 121.671 120.400 -0.026 0.000 2.326 121 K HA 0.178 4.498 4.320 0.001 0.000 0.275 121 K C -0.413 176.368 176.600 0.300 0.000 1.018 121 K CA -0.013 56.339 56.287 0.109 0.000 0.962 121 K CB 0.295 32.823 32.500 0.046 0.000 0.953 121 K HN 0.649 nan 8.250 nan 0.000 0.475 122 T N 3.416 118.151 114.554 0.302 0.000 2.799 122 T HA 0.103 4.454 4.350 0.001 0.000 0.296 122 T C -0.631 174.234 174.700 0.276 0.000 0.947 122 T CA 0.043 62.348 62.100 0.341 0.000 1.141 122 T CB 0.641 69.637 68.868 0.213 0.000 0.891 122 T HN 0.527 nan 8.240 nan 0.000 0.533 123 T N 6.961 121.709 114.554 0.324 0.000 2.841 123 T HA 0.468 4.818 4.350 0.001 0.000 0.285 123 T C -2.512 172.260 174.700 0.119 0.000 0.991 123 T CA -1.392 60.828 62.100 0.201 0.000 0.966 123 T CB 1.852 70.826 68.868 0.176 0.000 0.962 123 T HN 0.324 nan 8.240 nan 0.000 0.438 124 P HA 0.355 nan 4.420 nan 0.000 0.276 124 P C -2.736 174.504 177.300 -0.099 0.000 1.244 124 P CA -1.775 61.296 63.100 -0.049 0.000 0.801 124 P CB 0.135 31.855 31.700 0.034 0.000 1.006 125 P HA 0.181 nan 4.420 nan 0.000 0.279 125 P C -0.651 176.567 177.300 -0.137 0.000 1.252 125 P CA -0.373 62.667 63.100 -0.101 0.000 0.811 125 P CB 0.715 32.310 31.700 -0.174 0.000 1.035 126 S N 0.385 115.980 115.700 -0.175 0.000 2.438 126 S HA 0.332 4.803 4.470 0.001 0.000 0.316 126 S C -0.014 174.213 174.600 -0.621 0.000 1.084 126 S CA -0.588 57.382 58.200 -0.383 0.000 1.107 126 S CB 0.458 63.444 63.200 -0.357 0.000 0.981 126 S HN 0.171 nan 8.310 nan 0.000 0.466 127 V N 5.011 124.595 119.914 -0.550 0.000 2.407 127 V HA 0.408 4.528 4.120 0.001 0.000 0.278 127 V C -0.936 174.873 176.094 -0.476 0.000 1.037 127 V CA -0.471 61.574 62.300 -0.426 0.000 0.900 127 V CB 0.120 31.801 31.823 -0.237 0.000 0.983 127 V HN 0.807 nan 8.190 nan 0.000 0.459 128 Y N 5.742 126.047 120.300 0.009 0.000 2.409 128 Y HA 0.515 5.065 4.550 0.001 0.000 0.343 128 Y C -2.196 173.724 175.900 0.033 0.000 0.973 128 Y CA -2.783 55.331 58.100 0.022 0.000 1.064 128 Y CB 2.608 41.085 38.460 0.029 0.000 1.207 128 Y HN 0.433 nan 8.280 nan 0.000 0.452 129 P HA 0.157 nan 4.420 nan 0.000 0.285 129 P C -1.160 176.231 177.300 0.153 0.000 1.259 129 P CA -0.329 62.868 63.100 0.161 0.000 0.794 129 P CB 1.626 33.417 31.700 0.152 0.000 0.940 130 L N 3.087 124.397 121.223 0.144 0.000 2.295 130 L HA 0.556 4.897 4.340 0.001 0.000 0.281 130 L C 0.457 177.360 176.870 0.055 0.000 1.018 130 L CA -0.667 54.233 54.840 0.099 0.000 0.841 130 L CB 0.420 42.537 42.059 0.096 0.000 1.218 130 L HN 0.438 nan 8.230 nan 0.000 0.424 131 A N 5.040 127.896 122.820 0.059 0.000 2.325 131 A HA 0.931 5.252 4.320 0.001 0.000 0.333 131 A C -2.320 175.291 177.584 0.045 0.000 1.155 131 A CA -1.319 50.750 52.037 0.053 0.000 0.814 131 A CB 0.309 19.416 19.000 0.179 0.000 1.206 131 A HN 0.547 nan 8.150 nan 0.000 0.482 132 P HA 0.195 nan 4.420 nan 0.000 0.269 132 P C 1.074 178.420 177.300 0.077 0.000 1.217 132 P CA 0.440 63.569 63.100 0.048 0.000 0.783 132 P CB 0.643 32.388 31.700 0.075 0.000 0.898 133 G N -0.255 108.575 108.800 0.050 0.000 2.603 133 G HA2 0.088 4.049 3.960 0.001 0.000 0.214 133 G HA3 0.088 4.049 3.960 0.001 0.000 0.214 133 G C 0.297 175.228 174.900 0.051 0.000 1.140 133 G CA 0.509 45.636 45.100 0.045 0.000 0.800 133 G HN 0.639 nan 8.290 nan 0.000 0.533 141 M N 1.850 121.460 119.600 0.016 0.000 2.508 141 M HA 0.629 5.110 4.480 0.001 0.000 0.327 141 M C -0.449 175.854 176.300 0.006 0.000 1.160 141 M CA -0.785 54.520 55.300 0.007 0.000 0.980 141 M CB 1.576 34.173 32.600 -0.006 0.000 1.693 141 M HN 0.059 nan 8.290 nan 0.000 0.452 142 V N 2.451 122.359 119.914 -0.010 0.000 2.531 142 V HA 0.569 4.690 4.120 0.001 0.000 0.301 142 V C -0.709 175.301 176.094 -0.138 0.000 1.034 142 V CA -0.188 62.089 62.300 -0.038 0.000 0.865 142 V CB 2.161 34.011 31.823 0.044 0.000 0.995 142 V HN 0.946 nan 8.190 nan 0.000 0.424 143 T N 8.433 122.899 114.554 -0.145 0.000 2.767 143 T HA 0.607 4.957 4.350 0.001 0.000 0.284 143 T C -0.290 174.251 174.700 -0.265 0.000 0.973 143 T CA -0.157 61.834 62.100 -0.182 0.000 0.996 143 T CB 0.721 69.535 68.868 -0.089 0.000 0.927 143 T HN 0.503 nan 8.240 nan 0.000 0.456 144 L N 1.969 122.969 121.223 -0.371 0.000 2.313 144 L HA 0.943 5.284 4.340 0.001 0.000 0.268 144 L C 0.703 177.462 176.870 -0.186 0.000 1.010 144 L CA -0.988 53.624 54.840 -0.379 0.000 0.814 144 L CB 1.947 43.654 42.059 -0.586 0.000 1.304 144 L HN 0.783 nan 8.230 nan 0.000 0.441 145 G N -0.680 108.164 108.800 0.074 0.000 2.687 145 G HA2 0.587 4.548 3.960 0.001 0.000 0.291 145 G HA3 0.587 4.548 3.960 0.001 0.000 0.291 145 G C -2.179 172.987 174.900 0.443 0.000 1.420 145 G CA -0.303 44.992 45.100 0.324 0.000 0.796 145 G HN 0.575 nan 8.290 nan 0.000 0.485 146 c N -0.060 118.760 118.600 0.367 0.000 2.607 146 c HA 0.536 5.106 4.570 0.001 0.000 0.350 146 c C -0.605 173.567 174.090 0.136 0.000 1.101 146 c CA -0.627 55.802 56.329 0.167 0.000 1.282 146 c CB 0.462 42.933 42.510 -0.065 0.000 1.825 146 c HN 0.774 nan 8.230 nan 0.000 0.460 147 L N 5.505 126.808 121.223 0.134 0.000 2.260 147 L HA 0.630 4.971 4.340 0.001 0.000 0.289 147 L C -0.391 176.528 176.870 0.082 0.000 1.057 147 L CA 0.366 55.295 54.840 0.148 0.000 0.811 147 L CB 1.028 43.220 42.059 0.221 0.000 1.184 147 L HN 0.506 nan 8.230 nan 0.000 0.429 148 V N 6.049 126.013 119.914 0.084 0.000 2.259 148 V HA 0.358 4.478 4.120 0.001 0.000 0.267 148 V C 0.211 176.415 176.094 0.182 0.000 1.051 148 V CA -0.671 61.650 62.300 0.035 0.000 0.830 148 V CB 0.438 32.243 31.823 -0.029 0.000 1.080 148 V HN 0.696 nan 8.190 nan 0.000 0.467 149 K N 2.936 123.407 120.400 0.118 0.000 2.156 149 K HA 0.579 4.900 4.320 0.001 0.000 0.271 149 K C 0.883 177.579 176.600 0.160 0.000 0.995 149 K CA 0.233 56.623 56.287 0.173 0.000 0.890 149 K CB 1.345 33.982 32.500 0.228 0.000 1.073 149 K HN 0.888 nan 8.250 nan 0.000 0.454 150 G N 3.916 112.796 108.800 0.134 0.000 2.359 150 G HA2 -0.274 3.687 3.960 0.001 0.000 0.298 150 G HA3 -0.274 3.687 3.960 0.001 0.000 0.298 150 G C -0.668 174.299 174.900 0.112 0.000 1.030 150 G CA 0.924 46.072 45.100 0.079 0.000 1.149 150 G HN 0.671 nan 8.290 nan 0.000 0.512 151 Y N -1.863 118.468 120.300 0.051 0.000 2.528 151 Y HA 0.872 5.423 4.550 0.001 0.000 0.335 151 Y C -0.408 175.641 175.900 0.247 0.000 1.093 151 Y CA -2.890 55.192 58.100 -0.031 0.000 1.134 151 Y CB 1.580 39.838 38.460 -0.337 0.000 1.253 151 Y HN 0.388 nan 8.280 nan 0.000 0.478 152 F N 4.034 124.126 119.950 0.235 0.000 2.623 152 F HA 0.616 5.144 4.527 0.001 0.000 0.323 152 F C -3.082 172.965 175.800 0.412 0.000 1.158 152 F CA -2.234 55.958 58.000 0.319 0.000 1.030 152 F CB 2.352 41.459 39.000 0.177 0.000 1.280 152 F HN 0.436 nan 8.300 nan 0.000 0.474 153 P HA 0.271 nan 4.420 nan 0.000 0.314 153 P C -0.985 176.239 177.300 -0.127 0.000 1.306 153 P CA -0.360 62.275 63.100 -0.775 0.000 0.782 153 P CB 1.394 32.506 31.700 -0.980 0.000 1.337 154 E N 0.381 120.364 120.200 -0.361 0.000 2.390 154 E HA 0.221 4.571 4.350 0.001 0.000 0.261 154 E C -1.798 174.719 176.600 -0.138 0.000 1.076 154 E CA -0.855 55.405 56.400 -0.233 0.000 0.905 154 E CB 0.020 29.452 29.700 -0.448 0.000 0.984 154 E HN 0.414 nan 8.360 nan 0.000 0.427 155 P HA 0.364 nan 4.420 nan 0.000 0.310 155 P C -0.963 176.298 177.300 -0.065 0.000 1.292 155 P CA -0.583 62.490 63.100 -0.045 0.000 0.861 155 P CB 1.358 33.014 31.700 -0.073 0.000 1.337 156 V N -3.809 116.008 119.914 -0.160 0.000 3.001 156 V HA 0.868 4.989 4.120 0.001 0.000 0.314 156 V C -0.356 175.648 176.094 -0.151 0.000 1.099 156 V CA -0.787 61.374 62.300 -0.233 0.000 0.989 156 V CB 1.157 32.672 31.823 -0.512 0.000 1.040 156 V HN 0.763 nan 8.190 nan 0.000 0.434 157 T N -0.121 114.353 114.554 -0.133 0.000 2.807 157 T HA 0.808 5.159 4.350 0.001 0.000 0.279 157 T C -0.702 173.926 174.700 -0.120 0.000 0.993 157 T CA -0.676 61.364 62.100 -0.100 0.000 0.970 157 T CB 1.401 70.220 68.868 -0.082 0.000 0.950 157 T HN 0.944 nan 8.240 nan 0.000 0.441 158 V N 3.511 123.364 119.914 -0.102 0.000 2.444 158 V HA 0.738 4.859 4.120 0.001 0.000 0.294 158 V C 0.439 176.459 176.094 -0.124 0.000 1.022 158 V CA -0.763 61.447 62.300 -0.151 0.000 0.850 158 V CB 1.392 33.133 31.823 -0.137 0.000 0.992 158 V HN 1.257 nan 8.190 nan 0.000 0.426 159 T N -0.001 114.435 114.554 -0.197 0.000 2.930 159 T HA 0.754 5.104 4.350 0.001 0.000 0.290 159 T C -1.385 173.177 174.700 -0.230 0.000 1.052 159 T CA -0.727 61.316 62.100 -0.095 0.000 1.017 159 T CB 1.975 70.815 68.868 -0.048 0.000 1.137 159 T HN 0.474 nan 8.240 nan 0.000 0.511 160 W N 1.081 122.366 121.300 -0.024 0.000 2.554 160 W HA 0.542 5.202 4.660 0.001 0.000 0.324 160 W C -0.131 176.381 176.519 -0.010 0.000 1.018 160 W CA -0.449 56.886 57.345 -0.017 0.000 1.243 160 W CB 0.880 30.325 29.460 -0.024 0.000 1.345 160 W HN 0.807 nan 8.180 nan 0.000 0.441 161 N N 2.135 120.950 118.700 0.191 0.000 2.756 161 N HA -0.230 4.511 4.740 0.001 0.000 0.248 161 N C 0.262 175.814 175.510 0.070 0.000 1.062 161 N CA 1.584 54.708 53.050 0.123 0.000 0.696 161 N CB -1.682 36.890 38.487 0.141 0.000 0.946 161 N HN 0.537 nan 8.380 nan 0.000 0.548 162 S N -3.066 112.654 115.700 0.033 0.000 3.380 162 S HA -0.174 4.296 4.470 0.001 0.000 0.300 162 S C 1.350 175.961 174.600 0.020 0.000 1.255 162 S CA 1.885 60.091 58.200 0.011 0.000 0.963 162 S CB -1.505 61.701 63.200 0.009 0.000 1.106 162 S HN 1.760 nan 8.310 nan 0.000 0.629 163 G N -0.331 108.496 108.800 0.045 0.000 2.195 163 G HA2 -0.300 3.661 3.960 0.001 0.000 0.224 163 G HA3 -0.300 3.661 3.960 0.001 0.000 0.224 163 G C 0.872 175.800 174.900 0.048 0.000 0.990 163 G CA 0.834 45.961 45.100 0.046 0.000 0.639 163 G HN 1.624 nan 8.290 nan 0.000 0.514 164 S N -1.016 114.716 115.700 0.052 0.000 2.474 164 S HA 0.346 4.817 4.470 0.001 0.000 0.235 164 S C 0.888 175.514 174.600 0.044 0.000 0.997 164 S CA 1.109 59.334 58.200 0.042 0.000 0.949 164 S CB 0.248 63.473 63.200 0.042 0.000 0.766 164 S HN 0.786 nan 8.310 nan 0.000 0.517 165 L N 2.011 123.276 121.223 0.069 0.000 2.283 165 L HA 0.544 4.885 4.340 0.001 0.000 0.281 165 L C 0.383 177.279 176.870 0.043 0.000 1.033 165 L CA 0.028 54.897 54.840 0.049 0.000 0.848 165 L CB 1.289 43.394 42.059 0.076 0.000 1.226 165 L HN 0.095 nan 8.230 nan 0.000 0.429 166 S N -0.033 115.667 115.700 -0.000 0.000 2.575 166 S HA 0.152 4.623 4.470 0.001 0.000 0.230 166 S C 0.685 175.244 174.600 -0.068 0.000 1.062 166 S CA -0.104 58.086 58.200 -0.017 0.000 0.913 166 S CB 0.415 63.607 63.200 -0.013 0.000 0.837 166 S HN 0.544 nan 8.310 nan 0.000 0.487 167 S N 0.815 116.470 115.700 -0.074 0.000 2.548 167 S HA 0.467 4.937 4.470 0.001 0.000 0.277 167 S C 1.102 175.616 174.600 -0.144 0.000 1.315 167 S CA 0.562 58.703 58.200 -0.099 0.000 1.050 167 S CB 0.433 63.592 63.200 -0.068 0.000 0.918 167 S HN 0.820 nan 8.310 nan 0.000 0.497 168 G N 2.728 111.417 108.800 -0.185 0.000 2.147 168 G HA2 -0.198 3.763 3.960 0.001 0.000 0.244 168 G HA3 -0.198 3.763 3.960 0.001 0.000 0.244 168 G C -0.042 174.665 174.900 -0.321 0.000 1.005 168 G CA 0.171 45.140 45.100 -0.218 0.000 0.713 168 G HN 0.884 nan 8.290 nan 0.000 0.515 169 V N 0.440 120.130 119.914 -0.374 0.000 2.439 169 V HA 0.626 4.747 4.120 0.001 0.000 0.282 169 V C 0.186 175.982 176.094 -0.497 0.000 1.039 169 V CA -0.473 61.632 62.300 -0.324 0.000 0.913 169 V CB 1.438 33.184 31.823 -0.129 0.000 0.983 169 V HN 0.424 nan 8.190 nan 0.000 0.460 170 H N 1.347 120.326 119.070 -0.151 0.000 2.744 170 H HA 0.527 5.083 4.556 0.001 0.000 0.339 170 H C -0.486 174.624 175.328 -0.364 0.000 1.004 170 H CA -0.368 55.476 56.048 -0.339 0.000 1.257 170 H CB 1.755 31.221 29.762 -0.495 0.000 1.552 170 H HN 0.598 nan 8.280 nan 0.000 0.522 171 T N 4.692 119.102 114.554 -0.240 0.000 2.842 171 T HA 0.270 4.620 4.350 0.001 0.000 0.308 171 T C -0.364 174.241 174.700 -0.158 0.000 1.041 171 T CA -0.666 61.383 62.100 -0.085 0.000 0.964 171 T CB -0.124 68.760 68.868 0.026 0.000 0.972 171 T HN 0.229 nan 8.240 nan 0.000 0.460 172 F N 4.265 124.284 119.950 0.115 0.000 2.406 172 F HA 0.388 4.915 4.527 0.001 0.000 0.327 172 F C -1.311 174.544 175.800 0.090 0.000 1.153 172 F CA -2.170 55.885 58.000 0.092 0.000 1.218 172 F CB -0.002 39.048 39.000 0.083 0.000 1.215 172 F HN 0.302 nan 8.300 nan 0.000 0.570 173 P HA 0.227 nan 4.420 nan 0.000 0.275 173 P C -0.984 176.439 177.300 0.206 0.000 1.228 173 P CA -0.390 62.824 63.100 0.190 0.000 0.786 173 P CB 0.788 32.577 31.700 0.148 0.000 0.927 174 A N 2.410 125.348 122.820 0.198 0.000 2.351 174 A HA 0.468 4.789 4.320 0.001 0.000 0.257 174 A C 0.405 178.115 177.584 0.209 0.000 1.087 174 A CA -0.412 51.762 52.037 0.228 0.000 0.798 174 A CB 0.055 19.212 19.000 0.261 0.000 1.033 174 A HN 0.464 nan 8.150 nan 0.000 0.488 175 V N -0.088 119.930 119.914 0.174 0.000 2.732 175 V HA 0.821 4.942 4.120 0.001 0.000 0.310 175 V C -0.484 175.645 176.094 0.059 0.000 1.053 175 V CA -0.933 61.431 62.300 0.106 0.000 0.957 175 V CB 1.281 33.140 31.823 0.060 0.000 1.018 175 V HN 0.936 nan 8.190 nan 0.000 0.452 176 L N 2.613 123.817 121.223 -0.033 0.000 2.362 176 L HA 0.754 5.095 4.340 0.001 0.000 0.275 176 L C -0.604 176.164 176.870 -0.170 0.000 0.998 176 L CA -0.081 54.624 54.840 -0.225 0.000 0.820 176 L CB 1.691 43.543 42.059 -0.344 0.000 1.270 176 L HN 1.066 nan 8.230 nan 0.000 0.415 177 Q N 2.965 122.644 119.800 -0.202 0.000 2.281 177 Q HA 0.382 4.723 4.340 0.001 0.000 0.263 177 Q C -0.672 175.236 176.000 -0.154 0.000 0.989 177 Q CA -0.266 55.455 55.803 -0.137 0.000 0.852 177 Q CB 1.764 30.451 28.738 -0.085 0.000 1.337 177 Q HN 0.765 nan 8.270 nan 0.000 0.418 178 S N 3.848 119.465 115.700 -0.139 0.000 3.559 178 S HA -0.173 4.298 4.470 0.001 0.000 0.369 178 S C -0.441 174.040 174.600 -0.197 0.000 0.987 178 S CA 1.306 59.421 58.200 -0.141 0.000 1.187 178 S CB -1.148 61.992 63.200 -0.101 0.000 0.914 178 S HN 0.969 nan 8.310 nan 0.000 0.480 179 D N -1.040 119.204 120.400 -0.260 0.000 2.837 179 D HA -0.195 4.446 4.640 0.001 0.000 0.230 179 D C -0.275 175.873 176.300 -0.252 0.000 1.152 179 D CA 1.269 55.045 54.000 -0.372 0.000 0.736 179 D CB -1.074 39.372 40.800 -0.590 0.000 1.084 179 D HN 0.605 nan 8.370 nan 0.000 0.429 180 L N 0.347 121.434 121.223 -0.227 0.000 2.409 180 L HA 0.410 4.751 4.340 0.001 0.000 0.272 180 L C -0.233 176.478 176.870 -0.266 0.000 0.980 180 L CA -0.909 53.857 54.840 -0.123 0.000 0.826 180 L CB 1.476 43.494 42.059 -0.068 0.000 1.268 180 L HN -0.170 nan 8.230 nan 0.000 0.407 181 Y N 0.869 120.963 120.300 -0.343 0.000 2.419 181 Y HA 0.588 5.138 4.550 0.001 0.000 0.328 181 Y C 0.451 176.037 175.900 -0.524 0.000 1.162 181 Y CA -0.381 57.398 58.100 -0.534 0.000 1.174 181 Y CB 2.224 40.124 38.460 -0.933 0.000 1.228 181 Y HN 0.367 nan 8.280 nan 0.000 0.473 182 T N 4.167 118.716 114.554 -0.009 0.000 2.971 182 T HA 0.597 4.948 4.350 0.001 0.000 0.304 182 T C -1.498 173.348 174.700 0.244 0.000 1.038 182 T CA -0.699 61.495 62.100 0.158 0.000 1.007 182 T CB 1.080 70.013 68.868 0.109 0.000 1.055 182 T HN 0.615 nan 8.240 nan 0.000 0.451 183 L N 1.090 122.511 121.223 0.329 0.000 2.409 183 L HA 0.944 5.285 4.340 0.001 0.000 0.255 183 L C -1.330 175.674 176.870 0.223 0.000 1.027 183 L CA -0.464 54.543 54.840 0.279 0.000 0.834 183 L CB 2.294 44.552 42.059 0.332 0.000 1.426 183 L HN 0.629 nan 8.230 nan 0.000 0.411 184 S N 0.718 116.564 115.700 0.243 0.000 2.599 184 S HA 0.734 5.204 4.470 0.001 0.000 0.287 184 S C -1.309 173.556 174.600 0.441 0.000 1.105 184 S CA -0.544 57.807 58.200 0.253 0.000 0.899 184 S CB 1.914 65.188 63.200 0.123 0.000 1.100 184 S HN 0.692 nan 8.310 nan 0.000 0.482 185 S N 1.226 117.181 115.700 0.425 0.000 2.541 185 S HA 0.805 5.276 4.470 0.001 0.000 0.280 185 S C -1.001 173.970 174.600 0.618 0.000 1.112 185 S CA -0.514 57.993 58.200 0.512 0.000 0.925 185 S CB 1.099 64.537 63.200 0.396 0.000 1.067 185 S HN 0.873 nan 8.310 nan 0.000 0.479 186 S N 2.141 118.147 115.700 0.509 0.000 2.599 186 S HA 0.869 5.340 4.470 0.001 0.000 0.287 186 S C -1.205 173.273 174.600 -0.204 0.000 1.105 186 S CA -0.761 57.572 58.200 0.222 0.000 0.899 186 S CB 1.579 64.955 63.200 0.294 0.000 1.100 186 S HN 1.037 nan 8.310 nan 0.000 0.482 187 V N 1.274 120.830 119.914 -0.597 0.000 2.686 187 V HA 0.690 4.811 4.120 0.001 0.000 0.306 187 V C -1.185 174.644 176.094 -0.440 0.000 1.065 187 V CA -0.166 61.705 62.300 -0.716 0.000 0.894 187 V CB 2.235 33.237 31.823 -1.369 0.000 1.004 187 V HN 1.129 nan 8.190 nan 0.000 0.424 188 T N 6.456 120.848 114.554 -0.269 0.000 2.821 188 T HA 0.578 4.928 4.350 0.001 0.000 0.307 188 T C -0.378 174.232 174.700 -0.151 0.000 1.034 188 T CA -0.264 61.732 62.100 -0.173 0.000 0.953 188 T CB 0.973 69.798 68.868 -0.072 0.000 0.968 188 T HN 0.982 nan 8.240 nan 0.000 0.462 189 V N 1.865 121.692 119.914 -0.146 0.000 2.919 189 V HA 0.828 4.949 4.120 0.001 0.000 0.316 189 V C -2.734 173.347 176.094 -0.021 0.000 1.077 189 V CA -3.230 59.023 62.300 -0.078 0.000 0.977 189 V CB 1.717 33.498 31.823 -0.069 0.000 1.039 189 V HN 0.447 nan 8.190 nan 0.000 0.441 190 P HA 0.152 nan 4.420 nan 0.000 0.271 190 P C 0.889 178.234 177.300 0.075 0.000 1.218 190 P CA 0.232 63.351 63.100 0.031 0.000 0.780 190 P CB 1.263 32.978 31.700 0.025 0.000 0.901 191 S N 0.671 116.418 115.700 0.079 0.000 2.465 191 S HA -0.149 4.322 4.470 0.001 0.000 0.241 191 S C 1.557 176.220 174.600 0.104 0.000 1.000 191 S CA 1.378 59.649 58.200 0.118 0.000 0.964 191 S CB -1.232 62.023 63.200 0.092 0.000 0.763 191 S HN 0.598 nan 8.310 nan 0.000 0.512 192 S N 0.957 116.700 115.700 0.071 0.000 2.548 192 S HA 0.040 4.510 4.470 0.001 0.000 0.215 192 S C 1.571 176.203 174.600 0.054 0.000 0.976 192 S CA 0.427 58.655 58.200 0.048 0.000 0.908 192 S CB -0.557 62.661 63.200 0.030 0.000 0.781 192 S HN 0.738 nan 8.310 nan 0.000 0.519 193 T N -3.758 110.850 114.554 0.091 0.000 3.040 193 T HA 0.263 4.614 4.350 0.001 0.000 0.250 193 T C -0.311 174.499 174.700 0.183 0.000 1.058 193 T CA -0.486 61.676 62.100 0.105 0.000 0.988 193 T CB -0.303 68.620 68.868 0.092 0.000 0.993 193 T HN 0.538 nan 8.240 nan 0.000 0.519 194 W N 1.900 123.201 121.300 0.001 0.000 3.097 194 W HA 0.533 5.193 4.660 0.001 0.000 0.335 194 W C -2.832 173.692 176.519 0.008 0.000 1.114 194 W CA -2.328 55.021 57.345 0.007 0.000 1.231 194 W CB 2.006 31.468 29.460 0.003 0.000 1.388 194 W HN -0.177 nan 8.180 nan 0.000 0.485 195 P HA -0.034 nan 4.420 nan 0.000 0.247 195 P C 1.097 178.166 177.300 -0.385 0.000 1.225 195 P CA 0.965 63.481 63.100 -0.973 0.000 0.768 195 P CB 0.426 31.602 31.700 -0.874 0.000 1.020 196 S N -0.599 114.993 115.700 -0.179 0.000 2.351 196 S HA -0.121 4.350 4.470 0.001 0.000 0.220 196 S C 0.945 175.530 174.600 -0.026 0.000 1.035 196 S CA 1.368 59.524 58.200 -0.073 0.000 1.031 196 S CB -0.407 62.780 63.200 -0.021 0.000 0.928 196 S HN 0.258 nan 8.310 nan 0.000 0.433 197 E N 0.677 120.899 120.200 0.036 0.000 2.232 197 E HA 0.435 4.785 4.350 0.001 0.000 0.265 197 E C -0.665 176.020 176.600 0.142 0.000 1.001 197 E CA -0.178 56.270 56.400 0.080 0.000 0.870 197 E CB 0.866 30.623 29.700 0.095 0.000 1.175 197 E HN -0.031 nan 8.360 nan 0.000 0.407 198 T N 1.155 115.789 114.554 0.133 0.000 2.727 198 T HA 0.311 4.662 4.350 0.001 0.000 0.295 198 T C -0.595 174.236 174.700 0.217 0.000 0.915 198 T CA -0.389 61.813 62.100 0.171 0.000 1.066 198 T CB 0.072 69.008 68.868 0.113 0.000 0.891 198 T HN 0.072 nan 8.240 nan 0.000 0.516 199 V N 5.118 125.217 119.914 0.309 0.000 2.347 199 V HA 0.432 4.552 4.120 0.001 0.000 0.280 199 V C 0.377 176.664 176.094 0.322 0.000 1.021 199 V CA -0.590 61.891 62.300 0.301 0.000 0.847 199 V CB 1.409 33.368 31.823 0.226 0.000 0.990 199 V HN 0.893 nan 8.190 nan 0.000 0.444 200 T N 3.927 118.650 114.554 0.281 0.000 2.863 200 T HA 0.429 4.780 4.350 0.001 0.000 0.285 200 T C -0.251 174.441 174.700 -0.014 0.000 1.009 200 T CA -0.422 61.762 62.100 0.140 0.000 0.989 200 T CB 1.382 70.292 68.868 0.069 0.000 1.004 200 T HN 0.924 nan 8.240 nan 0.000 0.455 201 c N 2.775 121.160 118.600 -0.359 0.000 2.355 201 c HA 0.769 5.340 4.570 0.001 0.000 0.332 201 c C -0.268 173.542 174.090 -0.466 0.000 1.255 201 c CA -1.168 54.638 56.329 -0.871 0.000 1.792 201 c CB -0.883 40.730 42.510 -1.495 0.000 2.300 201 c HN 0.901 nan 8.230 nan 0.000 0.515 202 N N 2.163 120.615 118.700 -0.413 0.000 2.446 202 N HA 0.585 5.326 4.740 0.001 0.000 0.265 202 N C -1.099 174.259 175.510 -0.253 0.000 0.975 202 N CA -0.501 52.401 53.050 -0.247 0.000 0.928 202 N CB 1.829 40.221 38.487 -0.158 0.000 1.160 202 N HN 0.633 nan 8.380 nan 0.000 0.495 203 V N 1.151 120.936 119.914 -0.215 0.000 2.417 203 V HA 0.802 4.923 4.120 0.001 0.000 0.291 203 V C -0.193 175.815 176.094 -0.144 0.000 1.024 203 V CA -0.802 61.379 62.300 -0.198 0.000 0.861 203 V CB 1.205 32.898 31.823 -0.217 0.000 0.985 203 V HN 0.792 nan 8.190 nan 0.000 0.436 204 A N 3.278 126.022 122.820 -0.127 0.000 2.342 204 A HA 0.701 5.022 4.320 0.001 0.000 0.323 204 A C -0.615 176.934 177.584 -0.059 0.000 1.125 204 A CA -0.493 51.493 52.037 -0.085 0.000 0.785 204 A CB 0.856 19.807 19.000 -0.082 0.000 1.221 204 A HN 0.969 nan 8.150 nan 0.000 0.463 205 H N 5.425 124.407 119.070 -0.147 0.000 2.675 205 H HA 0.256 4.812 4.556 0.001 0.000 0.258 205 H C -2.077 173.195 175.328 -0.093 0.000 1.271 205 H CA -1.793 54.164 56.048 -0.151 0.000 1.462 205 H CB 1.693 31.363 29.762 -0.153 0.000 1.467 205 H HN 0.491 nan 8.280 nan 0.000 0.501 206 P HA -0.174 nan 4.420 nan 0.000 0.217 206 P C 1.264 178.405 177.300 -0.265 0.000 1.148 206 P CA 1.376 64.342 63.100 -0.223 0.000 0.828 206 P CB 0.217 31.811 31.700 -0.175 0.000 0.783 207 A N 0.460 122.996 122.820 -0.473 0.000 2.067 207 A HA -0.079 4.242 4.320 0.001 0.000 0.219 207 A C 2.128 179.609 177.584 -0.171 0.000 1.158 207 A CA 1.870 53.704 52.037 -0.338 0.000 0.661 207 A CB -0.995 17.764 19.000 -0.402 0.000 0.801 207 A HN 0.428 nan 8.150 nan 0.000 0.452 208 S N -3.002 112.617 115.700 -0.134 0.000 2.629 208 S HA 0.293 4.763 4.470 0.001 0.000 0.236 208 S C 0.586 175.204 174.600 0.030 0.000 1.010 208 S CA 0.726 58.964 58.200 0.063 0.000 0.981 208 S CB -0.111 63.251 63.200 0.270 0.000 0.919 208 S HN 0.564 nan 8.310 nan 0.000 0.514 209 S N 1.724 117.407 115.700 -0.028 0.000 3.473 209 S HA -0.148 4.323 4.470 0.001 0.000 0.339 209 S C 0.456 175.052 174.600 -0.006 0.000 1.148 209 S CA 1.117 59.302 58.200 -0.025 0.000 0.969 209 S CB -2.289 60.900 63.200 -0.018 0.000 0.936 209 S HN 1.112 nan 8.310 nan 0.000 0.530 210 T N -1.069 113.493 114.554 0.014 0.000 2.943 210 T HA 0.742 5.092 4.350 0.001 0.000 0.284 210 T C -0.631 174.063 174.700 -0.011 0.000 1.015 210 T CA -0.799 61.307 62.100 0.011 0.000 1.042 210 T CB 2.342 71.228 68.868 0.030 0.000 1.055 210 T HN 0.293 nan 8.240 nan 0.000 0.500 211 K N 1.514 121.897 120.400 -0.029 0.000 2.588 211 K HA 0.558 4.879 4.320 0.001 0.000 0.250 211 K C -1.943 174.623 176.600 -0.058 0.000 0.972 211 K CA -0.703 55.554 56.287 -0.050 0.000 0.821 211 K CB 1.830 34.301 32.500 -0.048 0.000 1.249 211 K HN 0.609 nan 8.250 nan 0.000 0.442 212 V N 2.130 121.995 119.914 -0.081 0.000 2.680 212 V HA 0.455 4.576 4.120 0.001 0.000 0.309 212 V C -0.846 175.187 176.094 -0.102 0.000 1.052 212 V CA -0.930 61.319 62.300 -0.084 0.000 0.908 212 V CB 2.021 33.785 31.823 -0.099 0.000 1.001 212 V HN 0.742 nan 8.190 nan 0.000 0.431 213 D N 2.230 122.582 120.400 -0.081 0.000 2.248 213 D HA 0.722 5.363 4.640 0.001 0.000 0.246 213 D C -0.578 175.680 176.300 -0.069 0.000 1.027 213 D CA -0.505 53.444 54.000 -0.084 0.000 0.853 213 D CB 1.987 42.756 40.800 -0.051 0.000 1.243 213 D HN 0.423 nan 8.370 nan 0.000 0.462 214 K N 1.129 121.481 120.400 -0.079 0.000 2.637 214 K HA 0.239 4.560 4.320 0.001 0.000 0.248 214 K C -1.102 175.505 176.600 0.012 0.000 0.971 214 K CA -0.642 55.624 56.287 -0.035 0.000 0.858 214 K CB 1.194 33.662 32.500 -0.054 0.000 1.170 214 K HN 0.185 nan 8.250 nan 0.000 0.443 215 K N 4.784 125.221 120.400 0.061 0.000 2.298 215 K HA 0.252 4.573 4.320 0.001 0.000 0.280 215 K C -0.236 176.469 176.600 0.174 0.000 1.032 215 K CA -0.510 55.851 56.287 0.123 0.000 0.958 215 K CB 0.526 33.094 32.500 0.112 0.000 0.978 215 K HN 0.497 nan 8.250 nan 0.000 0.472 216 I N 5.688 126.413 120.570 0.259 0.000 2.308 216 I HA 0.097 4.267 4.170 0.001 0.000 0.293 216 I C -0.054 176.333 176.117 0.450 0.000 1.078 216 I CA -0.448 61.043 61.300 0.318 0.000 1.292 216 I CB 0.409 38.568 38.000 0.264 0.000 1.423 216 I HN 0.276 nan 8.210 nan 0.000 0.493 217 V N 9.126 129.234 119.914 0.323 0.000 2.481 217 V HA 0.358 4.479 4.120 0.001 0.000 0.286 217 V C -1.882 174.398 176.094 0.309 0.000 1.042 217 V CA -1.409 61.042 62.300 0.252 0.000 0.928 217 V CB 1.411 33.319 31.823 0.142 0.000 0.986 217 V HN 0.586 nan 8.190 nan 0.000 0.462 218 P HA 0.376 nan 4.420 nan 0.000 0.274 218 P C -0.538 176.835 177.300 0.122 0.000 1.231 218 P CA -0.540 62.668 63.100 0.180 0.000 0.790 218 P CB 0.574 32.185 31.700 -0.149 0.000 0.951 219 R N 1.321 121.905 120.500 0.140 0.000 2.459 219 R HA 0.281 4.622 4.340 0.001 0.000 0.281 219 R C 0.242 176.573 176.300 0.051 0.000 1.050 219 R CA -0.576 55.577 56.100 0.088 0.000 1.055 219 R CB 0.509 30.864 30.300 0.091 0.000 1.045 219 R HN 0.509 nan 8.270 nan 0.000 0.495 220 D N 0.000 120.420 120.400 0.033 0.000 6.856 220 D HA 0.000 4.641 4.640 0.001 0.000 0.175 220 D CA 0.000 54.011 54.000 0.017 0.000 0.868 220 D CB 0.000 40.807 40.800 0.012 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683