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 2gb5_1_A DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHXD RIIEKLDHGW WVVSHEQKLW LPKGELPYGE AANFDLVGQR DATA SEQUENCE ALQIGEWQGE PVWLVQQQRR HDXGSVRQVI DLDVGLFQLA GRGVQLAEFY DATA SEQUENCE RSHKYCGYCG HEXYPSKTEW AXLCSHCRER YYPQIAPCII VAIRRDDSIL DATA SEQUENCE LAQHTRHRNG VHTVLAGFVE VGETLEQAVA REVXEESGIK VKNLRYVTSQ DATA SEQUENCE PWPFPQSLXT AFXAEYDSGD IVIDPKELLE ANWYRYDDLP LLPPPGTVAR DATA SEQUENCE RLIEDTVAXC RAEYE 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.607 176.600 0.012 0.000 0.988 -7 K CA 0.000 56.307 56.287 0.033 0.000 0.838 -7 K CB 0.000 32.559 32.500 0.099 0.000 1.064 -6 I N 2.547 123.114 120.570 -0.004 0.000 2.412 -6 I HA 0.567 4.708 4.170 -0.049 0.000 0.296 -6 I C -0.521 175.589 176.117 -0.012 0.000 0.987 -6 I CA -0.441 60.827 61.300 -0.054 0.000 1.180 -6 I CB 1.171 39.098 38.000 -0.120 0.000 1.340 -6 I HN 0.710 nan 8.210 nan 0.000 0.455 -5 H N 3.925 122.873 119.070 -0.204 0.000 2.483 -5 H HA 0.494 5.021 4.556 -0.048 0.000 0.338 -5 H C -0.634 174.498 175.328 -0.327 0.000 1.152 -5 H CA -0.616 55.322 56.048 -0.184 0.000 1.264 -5 H CB 1.168 30.876 29.762 -0.089 0.000 1.510 -5 H HN 0.793 nan 8.280 nan 0.000 0.530 -4 H N 0.438 119.444 119.070 -0.107 0.000 2.546 -4 H HA 0.015 4.542 4.556 -0.048 0.000 0.365 -4 H C 0.346 175.611 175.328 -0.106 0.000 1.220 -4 H CA -0.302 55.653 56.048 -0.155 0.000 1.386 -4 H CB 0.941 30.533 29.762 -0.284 0.000 1.510 -4 H HN 0.536 nan 8.280 nan 0.000 0.591 -3 H N 1.819 120.798 119.070 -0.152 0.000 2.732 -3 H HA -0.029 4.497 4.556 -0.050 0.000 0.351 -3 H C 0.273 175.288 175.328 -0.522 0.000 1.090 -3 H CA -0.121 55.675 56.048 -0.420 0.000 1.431 -3 H CB 0.352 29.756 29.762 -0.597 0.000 1.447 -3 H HN 0.698 nan 8.280 nan 0.000 0.582 -2 H N 3.102 121.908 119.070 -0.440 0.000 2.562 -2 H HA 0.276 4.802 4.556 -0.050 0.000 0.352 -2 H C -0.819 174.295 175.328 -0.358 0.000 1.125 -2 H CA -0.405 55.477 56.048 -0.278 0.000 1.379 -2 H CB 0.982 30.640 29.762 -0.173 0.000 1.464 -2 H HN 0.659 nan 8.280 nan 0.000 0.563 -1 H N 0.296 119.449 119.070 0.139 0.000 3.012 -1 H HA 0.226 4.753 4.556 -0.050 0.000 0.367 -1 H C -0.138 175.344 175.328 0.257 0.000 1.211 -1 H CA -0.784 55.310 56.048 0.077 0.000 1.139 -1 H CB 1.621 31.136 29.762 -0.412 0.000 1.838 -1 H HN 0.678 nan 8.280 nan 0.000 0.550 3 R N -0.454 120.153 120.500 0.178 0.000 2.747 3 R HA 0.676 4.987 4.340 -0.049 0.000 0.272 3 R C -0.746 175.587 176.300 0.056 0.000 1.032 3 R CA -1.143 55.028 56.100 0.118 0.000 0.896 3 R CB 0.671 31.061 30.300 0.151 0.000 1.253 3 R HN 0.342 nan 8.270 nan 0.000 0.461 4 I N 2.079 122.665 120.570 0.026 0.000 2.471 4 I HA 0.102 4.242 4.170 -0.049 0.000 0.286 4 I C 0.370 176.458 176.117 -0.048 0.000 1.079 4 I CA -0.541 60.750 61.300 -0.015 0.000 1.398 4 I CB 0.648 38.641 38.000 -0.011 0.000 1.403 4 I HN 0.362 nan 8.210 nan 0.000 0.530 5 I N 6.747 127.257 120.570 -0.100 0.000 2.588 5 I HA 0.098 4.239 4.170 -0.049 0.000 0.283 5 I C 0.565 176.629 176.117 -0.088 0.000 1.119 5 I CA 0.281 61.492 61.300 -0.149 0.000 1.419 5 I CB 0.465 38.343 38.000 -0.204 0.000 1.394 5 I HN 0.647 nan 8.210 nan 0.000 0.562 6 E N 3.645 123.813 120.200 -0.052 0.000 2.281 6 E HA 0.460 4.780 4.350 -0.049 0.000 0.257 6 E C 1.029 177.630 176.600 0.002 0.000 0.971 6 E CA -0.493 55.897 56.400 -0.016 0.000 0.839 6 E CB 0.719 30.428 29.700 0.016 0.000 1.238 6 E HN 0.502 nan 8.360 nan 0.000 0.412 7 K N 0.664 121.069 120.400 0.008 0.000 2.063 7 K HA -0.086 4.205 4.320 -0.049 0.000 0.208 7 K C 1.712 178.353 176.600 0.068 0.000 1.048 7 K CA 1.635 57.933 56.287 0.018 0.000 0.928 7 K CB -1.166 31.338 32.500 0.006 0.000 0.713 7 K HN 0.465 nan 8.250 nan 0.000 0.442 8 L N 0.906 122.180 121.223 0.086 0.000 2.465 8 L HA -0.010 4.301 4.340 -0.049 0.000 0.224 8 L C 0.115 177.132 176.870 0.245 0.000 1.145 8 L CA -0.136 54.785 54.840 0.135 0.000 0.834 8 L CB -0.408 41.720 42.059 0.115 0.000 0.944 8 L HN 0.377 nan 8.230 nan 0.000 0.451 9 D N 0.026 120.554 120.400 0.213 0.000 2.368 9 D HA 0.275 4.885 4.640 -0.049 0.000 0.240 9 D C -0.155 176.394 176.300 0.415 0.000 1.169 9 D CA 0.417 54.569 54.000 0.253 0.000 0.906 9 D CB 0.744 41.608 40.800 0.105 0.000 1.187 9 D HN 0.323 nan 8.370 nan 0.000 0.435 10 H N -2.225 117.039 119.070 0.323 0.000 2.987 10 H HA 0.636 5.163 4.556 -0.049 0.000 0.316 10 H C -0.063 175.294 175.328 0.048 0.000 1.380 10 H CA -0.715 55.478 56.048 0.242 0.000 1.160 10 H CB 0.925 30.739 29.762 0.088 0.000 1.865 10 H HN 0.661 nan 8.280 nan 0.000 0.521 11 G N -0.778 107.912 108.800 -0.184 0.000 2.278 11 G HA2 0.096 4.027 3.960 -0.049 0.000 0.265 11 G HA3 0.096 4.027 3.960 -0.049 0.000 0.265 11 G C -1.915 172.624 174.900 -0.602 0.000 1.329 11 G CA -0.798 44.078 45.100 -0.373 0.000 1.017 11 G HN 0.582 nan 8.290 nan 0.000 0.472 12 W N -0.119 121.055 121.300 -0.209 0.000 2.365 12 W HA 0.696 5.326 4.660 -0.050 0.000 0.316 12 W C -0.694 175.656 176.519 -0.282 0.000 1.164 12 W CA -0.217 57.081 57.345 -0.080 0.000 1.204 12 W CB 1.112 30.607 29.460 0.060 0.000 1.213 12 W HN 0.453 nan 8.180 nan 0.000 0.539 13 W N 2.991 124.446 121.300 0.259 0.000 2.393 13 W HA 0.515 5.145 4.660 -0.050 0.000 0.315 13 W C -1.054 175.555 176.519 0.149 0.000 1.009 13 W CA -0.990 56.461 57.345 0.177 0.000 1.313 13 W CB 1.050 30.509 29.460 -0.001 0.000 1.269 13 W HN -0.158 nan 8.180 nan 0.000 0.420 14 V N 5.130 125.245 119.914 0.336 0.000 2.304 14 V HA 0.170 4.261 4.120 -0.049 0.000 0.262 14 V C -0.024 176.214 176.094 0.241 0.000 1.061 14 V CA -0.732 61.698 62.300 0.217 0.000 0.872 14 V CB 0.289 32.166 31.823 0.090 0.000 1.077 14 V HN 0.275 nan 8.190 nan 0.000 0.480 15 V N 4.465 124.542 119.914 0.272 0.000 2.334 15 V HA 0.449 4.539 4.120 -0.049 0.000 0.267 15 V C 0.370 176.571 176.094 0.178 0.000 1.040 15 V CA 0.172 62.609 62.300 0.228 0.000 0.866 15 V CB 1.140 33.120 31.823 0.262 0.000 1.019 15 V HN 0.790 nan 8.190 nan 0.000 0.468 16 S N 3.821 119.600 115.700 0.132 0.000 2.568 16 S HA 0.716 5.157 4.470 -0.049 0.000 0.293 16 S C -1.161 173.536 174.600 0.162 0.000 1.089 16 S CA -0.496 57.774 58.200 0.118 0.000 0.945 16 S CB 1.445 64.687 63.200 0.069 0.000 1.077 16 S HN 0.917 nan 8.310 nan 0.000 0.485 17 H N 1.602 120.682 119.070 0.016 0.000 3.123 17 H HA 0.193 4.718 4.556 -0.051 0.000 0.346 17 H C -1.096 174.233 175.328 0.000 0.000 1.138 17 H CA -0.237 55.812 56.048 0.002 0.000 1.273 17 H CB 1.068 30.823 29.762 -0.011 0.000 1.926 17 H HN 0.932 nan 8.280 nan 0.000 0.524 18 E N 4.080 123.959 120.200 -0.534 0.000 2.183 18 E HA -0.268 4.053 4.350 -0.049 0.000 0.196 18 E C 0.008 176.509 176.600 -0.165 0.000 1.364 18 E CA 0.899 57.069 56.400 -0.382 0.000 0.700 18 E CB -0.523 28.890 29.700 -0.478 0.000 1.106 18 E HN 0.609 nan 8.360 nan 0.000 0.347 19 Q N -2.590 117.141 119.800 -0.115 0.000 2.460 19 Q HA -0.218 4.092 4.340 -0.049 0.000 0.248 19 Q C -0.420 175.552 176.000 -0.047 0.000 0.847 19 Q CA 1.781 57.536 55.803 -0.081 0.000 1.214 19 Q CB -0.731 27.969 28.738 -0.064 0.000 1.523 19 Q HN 0.536 nan 8.270 nan 0.000 0.602 20 K N 0.080 120.467 120.400 -0.023 0.000 2.444 20 K HA 0.837 5.128 4.320 -0.049 0.000 0.252 20 K C -0.125 176.508 176.600 0.054 0.000 0.993 20 K CA -0.732 55.569 56.287 0.025 0.000 0.847 20 K CB 1.829 34.359 32.500 0.050 0.000 1.340 20 K HN 0.144 nan 8.250 nan 0.000 0.446 21 L N -2.432 118.844 121.223 0.088 0.000 2.409 21 L HA 0.644 4.954 4.340 -0.049 0.000 0.255 21 L C -1.415 175.593 176.870 0.230 0.000 1.027 21 L CA -1.002 53.922 54.840 0.142 0.000 0.834 21 L CB 1.318 43.434 42.059 0.096 0.000 1.426 21 L HN 0.672 nan 8.230 nan 0.000 0.411 22 W N 3.184 124.516 121.300 0.053 0.000 2.368 22 W HA 0.511 5.141 4.660 -0.049 0.000 0.316 22 W C -1.092 175.469 176.519 0.070 0.000 1.375 22 W CA -0.771 56.611 57.345 0.061 0.000 1.261 22 W CB 0.630 30.122 29.460 0.053 0.000 1.298 22 W HN 0.402 nan 8.180 nan 0.000 0.539 23 L N 10.335 131.526 121.223 -0.053 0.000 2.637 23 L HA 0.245 4.556 4.340 -0.049 0.000 0.241 23 L C -1.948 174.764 176.870 -0.264 0.000 1.398 23 L CA -1.845 52.895 54.840 -0.167 0.000 0.895 23 L CB 0.778 42.830 42.059 -0.011 0.000 1.183 23 L HN 0.186 nan 8.230 nan 0.000 0.497 24 P HA 0.061 nan 4.420 nan 0.000 0.266 24 P C 0.619 177.834 177.300 -0.142 0.000 1.215 24 P CA 0.547 63.425 63.100 -0.371 0.000 0.763 24 P CB 0.953 32.274 31.700 -0.632 0.000 0.806 25 K N 2.537 122.914 120.400 -0.038 0.000 3.230 25 K HA -0.119 4.172 4.320 -0.049 0.000 0.285 25 K C 1.058 177.656 176.600 -0.004 0.000 1.196 25 K CA 1.766 58.050 56.287 -0.006 0.000 0.838 25 K CB -2.786 29.717 32.500 0.005 0.000 1.262 25 K HN 1.137 nan 8.250 nan 0.000 0.492 26 G N -1.611 107.183 108.800 -0.010 0.000 2.153 26 G HA2 -0.221 3.709 3.960 -0.049 0.000 0.252 26 G HA3 -0.221 3.709 3.960 -0.049 0.000 0.252 26 G C -0.140 174.762 174.900 0.003 0.000 0.994 26 G CA 0.830 45.933 45.100 0.004 0.000 0.698 26 G HN 1.320 nan 8.290 nan 0.000 0.521 27 E N -1.039 119.149 120.200 -0.020 0.000 2.288 27 E HA 0.579 4.900 4.350 -0.049 0.000 0.268 27 E C -0.463 176.133 176.600 -0.008 0.000 0.885 27 E CA -1.291 55.118 56.400 0.015 0.000 0.767 27 E CB 2.013 31.739 29.700 0.043 0.000 1.220 27 E HN 0.080 nan 8.360 nan 0.000 0.427 28 L N 3.877 125.150 121.223 0.083 0.000 2.477 28 L HA 0.174 4.484 4.340 -0.049 0.000 0.272 28 L C -2.366 174.603 176.870 0.164 0.000 1.157 28 L CA -1.329 53.593 54.840 0.137 0.000 0.889 28 L CB -0.152 42.041 42.059 0.224 0.000 1.158 28 L HN 0.312 nan 8.230 nan 0.000 0.473 29 P HA 0.047 nan 4.420 nan 0.000 0.265 29 P C -1.835 175.455 177.300 -0.017 0.000 1.193 29 P CA 0.445 63.354 63.100 -0.319 0.000 0.765 29 P CB 0.142 31.339 31.700 -0.839 0.000 0.823 30 Y N 2.463 122.711 120.300 -0.087 0.000 2.396 30 Y HA 0.599 5.119 4.550 -0.049 0.000 0.332 30 Y C 0.120 176.194 175.900 0.290 0.000 1.034 30 Y CA 0.232 58.248 58.100 -0.141 0.000 1.057 30 Y CB 1.547 39.596 38.460 -0.686 0.000 1.220 30 Y HN 0.774 nan 8.280 nan 0.000 0.440 31 G N 4.246 112.909 108.800 -0.229 0.000 2.339 31 G HA2 0.078 4.009 3.960 -0.049 0.000 0.275 31 G HA3 0.078 4.009 3.960 -0.049 0.000 0.275 31 G C -1.513 173.564 174.900 0.296 0.000 1.323 31 G CA -1.012 44.095 45.100 0.012 0.000 0.927 31 G HN 0.591 nan 8.290 nan 0.000 0.486 32 E N -0.169 120.157 120.200 0.209 0.000 2.392 32 E HA 0.463 4.784 4.350 -0.049 0.000 0.256 32 E C 1.425 178.170 176.600 0.242 0.000 1.145 32 E CA 0.012 56.558 56.400 0.243 0.000 0.929 32 E CB 1.394 31.149 29.700 0.091 0.000 0.998 32 E HN 0.746 nan 8.360 nan 0.000 0.442 33 A N 1.409 124.325 122.820 0.159 0.000 2.014 33 A HA -0.051 4.239 4.320 -0.049 0.000 0.218 33 A C 2.033 179.505 177.584 -0.187 0.000 1.163 33 A CA 1.509 53.446 52.037 -0.168 0.000 0.652 33 A CB -0.414 18.469 19.000 -0.196 0.000 0.808 33 A HN 0.625 nan 8.150 nan 0.000 0.449 34 A N 0.531 123.286 122.820 -0.109 0.000 1.968 34 A HA -0.115 4.176 4.320 -0.049 0.000 0.217 34 A C 1.755 179.233 177.584 -0.176 0.000 1.169 34 A CA 1.414 53.377 52.037 -0.123 0.000 0.638 34 A CB -0.536 18.413 19.000 -0.085 0.000 0.812 34 A HN 0.504 nan 8.150 nan 0.000 0.446 35 N N -0.282 118.261 118.700 -0.261 0.000 2.192 35 N HA -0.149 4.562 4.740 -0.049 0.000 0.188 35 N C 0.267 175.368 175.510 -0.682 0.000 1.013 35 N CA 1.368 54.104 53.050 -0.523 0.000 0.863 35 N CB -0.465 37.567 38.487 -0.759 0.000 0.990 35 N HN 0.551 nan 8.380 nan 0.000 0.430 36 F N 0.331 120.233 119.950 -0.080 0.000 2.772 36 F HA 0.232 4.730 4.527 -0.049 0.000 0.302 36 F C -0.128 175.595 175.800 -0.128 0.000 1.136 36 F CA -0.843 57.161 58.000 0.007 0.000 1.322 36 F CB -0.139 38.878 39.000 0.028 0.000 0.967 36 F HN -0.236 nan 8.300 nan 0.000 0.513 37 D N 0.634 120.996 120.400 -0.063 0.000 2.751 37 D HA -0.225 4.386 4.640 -0.049 0.000 0.233 37 D C 0.662 176.865 176.300 -0.162 0.000 1.149 37 D CA 0.785 54.720 54.000 -0.109 0.000 0.682 37 D CB -1.521 39.221 40.800 -0.098 0.000 1.068 37 D HN 0.389 nan 8.370 nan 0.000 0.429 38 L N -0.790 120.298 121.223 -0.225 0.000 2.808 38 L HA 0.170 4.481 4.340 -0.049 0.000 0.246 38 L C 0.344 177.051 176.870 -0.271 0.000 1.153 38 L CA -0.163 54.490 54.840 -0.310 0.000 0.956 38 L CB 0.764 42.475 42.059 -0.579 0.000 1.270 38 L HN -0.075 nan 8.230 nan 0.000 0.528 39 V N 0.905 120.700 119.914 -0.198 0.000 2.508 39 V HA 0.395 4.486 4.120 -0.049 0.000 0.281 39 V C 1.258 177.284 176.094 -0.112 0.000 1.041 39 V CA 0.912 63.126 62.300 -0.144 0.000 1.016 39 V CB 0.604 32.365 31.823 -0.103 0.000 0.984 39 V HN 0.591 nan 8.190 nan 0.000 0.478 40 G N 3.599 112.341 108.800 -0.097 0.000 2.232 40 G HA2 -0.170 3.760 3.960 -0.049 0.000 0.226 40 G HA3 -0.170 3.760 3.960 -0.049 0.000 0.226 40 G C 0.232 175.084 174.900 -0.080 0.000 0.996 40 G CA -0.351 44.703 45.100 -0.077 0.000 0.626 40 G HN 0.557 nan 8.290 nan 0.000 0.509 41 Q N 0.896 120.633 119.800 -0.104 0.000 2.394 41 Q HA 0.409 4.719 4.340 -0.049 0.000 0.248 41 Q C 0.750 176.709 176.000 -0.069 0.000 0.992 41 Q CA -0.054 55.693 55.803 -0.094 0.000 0.888 41 Q CB 0.590 29.256 28.738 -0.120 0.000 1.257 41 Q HN 0.553 nan 8.270 nan 0.000 0.462 42 R N 0.390 120.864 120.500 -0.043 0.000 2.390 42 R HA 0.578 4.889 4.340 -0.049 0.000 0.291 42 R C -0.480 175.835 176.300 0.025 0.000 1.070 42 R CA -0.183 55.910 56.100 -0.011 0.000 1.014 42 R CB 0.730 31.024 30.300 -0.010 0.000 1.007 42 R HN 0.592 nan 8.270 nan 0.000 0.466 43 A N 2.957 125.820 122.820 0.072 0.000 2.475 43 A HA 0.530 4.821 4.320 -0.049 0.000 0.301 43 A C -1.596 176.201 177.584 0.354 0.000 1.059 43 A CA -0.739 51.419 52.037 0.202 0.000 0.710 43 A CB 1.641 20.745 19.000 0.174 0.000 1.288 43 A HN 0.540 nan 8.150 nan 0.000 0.408 44 L N 0.769 122.232 121.223 0.399 0.000 2.307 44 L HA 0.516 4.827 4.340 -0.049 0.000 0.284 44 L C 0.143 177.234 176.870 0.369 0.000 1.023 44 L CA -0.106 54.956 54.840 0.370 0.000 0.810 44 L CB 1.694 43.873 42.059 0.200 0.000 1.231 44 L HN 0.799 nan 8.230 nan 0.000 0.423 45 Q N 4.433 124.342 119.800 0.182 0.000 2.295 45 Q HA 0.308 4.618 4.340 -0.049 0.000 0.259 45 Q C 0.556 176.518 176.000 -0.063 0.000 0.976 45 Q CA -0.006 55.615 55.803 -0.304 0.000 0.923 45 Q CB 0.747 29.049 28.738 -0.726 0.000 1.185 45 Q HN 0.830 nan 8.270 nan 0.000 0.410 46 I N 0.430 120.922 120.570 -0.130 0.000 4.082 46 I HA 0.578 4.719 4.170 -0.049 0.000 0.337 46 I C 0.510 176.615 176.117 -0.020 0.000 1.352 46 I CA -0.103 61.169 61.300 -0.046 0.000 1.097 46 I CB 0.756 38.632 38.000 -0.206 0.000 1.048 46 I HN 0.597 nan 8.210 nan 0.000 0.393 47 G N 0.904 109.639 108.800 -0.109 0.000 2.323 47 G HA2 0.300 4.230 3.960 -0.049 0.000 0.291 47 G HA3 0.300 4.230 3.960 -0.049 0.000 0.291 47 G C -2.048 172.791 174.900 -0.101 0.000 1.278 47 G CA -0.582 44.479 45.100 -0.065 0.000 0.860 47 G HN 0.213 nan 8.290 nan 0.000 0.504 48 E N -0.785 119.416 120.200 0.003 0.000 2.331 48 E HA 0.490 4.811 4.350 -0.049 0.000 0.275 48 E C -1.821 174.913 176.600 0.224 0.000 0.895 48 E CA -0.944 55.489 56.400 0.055 0.000 0.753 48 E CB 2.381 32.084 29.700 0.005 0.000 1.216 48 E HN 0.580 nan 8.360 nan 0.000 0.434 49 W N 5.968 127.294 121.300 0.044 0.000 2.631 49 W HA 0.199 4.829 4.660 -0.049 0.000 0.321 49 W C -0.998 175.613 176.519 0.153 0.000 1.004 49 W CA -0.411 56.960 57.345 0.042 0.000 1.291 49 W CB 1.093 30.492 29.460 -0.101 0.000 1.300 49 W HN 0.756 nan 8.180 nan 0.000 0.422 50 Q N 3.750 123.264 119.800 -0.476 0.000 2.460 50 Q HA -0.219 4.091 4.340 -0.049 0.000 0.311 50 Q C 0.985 176.942 176.000 -0.071 0.000 1.396 50 Q CA 1.369 56.934 55.803 -0.396 0.000 0.838 50 Q CB -1.564 26.834 28.738 -0.565 0.000 1.140 50 Q HN 1.060 nan 8.270 nan 0.000 0.415 51 G N -1.073 107.719 108.800 -0.014 0.000 2.176 51 G HA2 -0.271 3.659 3.960 -0.049 0.000 0.253 51 G HA3 -0.271 3.659 3.960 -0.049 0.000 0.253 51 G C -0.148 174.834 174.900 0.136 0.000 0.979 51 G CA 0.365 45.499 45.100 0.057 0.000 0.641 51 G HN 0.318 nan 8.290 nan 0.000 0.530 52 E N 0.979 121.301 120.200 0.203 0.000 2.199 52 E HA 0.441 4.762 4.350 -0.049 0.000 0.269 52 E C -2.632 174.051 176.600 0.139 0.000 0.899 52 E CA -1.976 54.571 56.400 0.246 0.000 0.772 52 E CB 2.253 32.210 29.700 0.429 0.000 1.155 52 E HN 0.081 nan 8.360 nan 0.000 0.408 53 P HA 0.006 nan 4.420 nan 0.000 0.267 53 P C -0.490 176.630 177.300 -0.300 0.000 1.200 53 P CA -0.093 62.789 63.100 -0.363 0.000 0.772 53 P CB 0.533 31.814 31.700 -0.698 0.000 0.855 54 V N 3.361 123.055 119.914 -0.365 0.000 2.384 54 V HA 0.360 4.450 4.120 -0.049 0.000 0.287 54 V C -0.587 175.257 176.094 -0.417 0.000 1.020 54 V CA -0.360 61.809 62.300 -0.219 0.000 0.850 54 V CB 0.876 32.651 31.823 -0.080 0.000 0.987 54 V HN 0.562 nan 8.190 nan 0.000 0.436 55 W N 4.461 125.640 121.300 -0.202 0.000 2.632 55 W HA 0.685 5.314 4.660 -0.050 0.000 0.328 55 W C -0.535 175.997 176.519 0.022 0.000 1.044 55 W CA -0.755 56.500 57.345 -0.150 0.000 1.225 55 W CB 1.911 31.130 29.460 -0.401 0.000 1.396 55 W HN 0.397 nan 8.180 nan 0.000 0.499 56 L N 4.783 126.202 121.223 0.327 0.000 2.257 56 L HA 0.628 4.939 4.340 -0.049 0.000 0.290 56 L C -0.836 176.196 176.870 0.270 0.000 1.044 56 L CA -0.486 54.491 54.840 0.229 0.000 0.810 56 L CB 0.675 42.795 42.059 0.103 0.000 1.193 56 L HN 0.194 nan 8.230 nan 0.000 0.425 57 V N 5.285 125.350 119.914 0.251 0.000 2.409 57 V HA 0.361 4.452 4.120 -0.049 0.000 0.291 57 V C -0.151 176.003 176.094 0.100 0.000 1.020 57 V CA -0.601 61.800 62.300 0.168 0.000 0.848 57 V CB 1.396 33.316 31.823 0.161 0.000 0.990 57 V HN 0.705 nan 8.190 nan 0.000 0.430 58 Q N 5.524 125.357 119.800 0.055 0.000 2.553 58 Q HA 0.388 4.698 4.340 -0.049 0.000 0.221 58 Q C -0.091 175.902 176.000 -0.013 0.000 1.219 58 Q CA -0.119 55.710 55.803 0.044 0.000 0.955 58 Q CB 0.440 29.199 28.738 0.036 0.000 1.399 58 Q HN 0.853 nan 8.270 nan 0.000 0.551 59 Q N 0.447 120.234 119.800 -0.022 0.000 2.482 59 Q HA 0.419 4.730 4.340 -0.049 0.000 0.286 59 Q C -1.497 174.444 176.000 -0.098 0.000 1.007 59 Q CA -1.167 54.569 55.803 -0.112 0.000 0.801 59 Q CB 1.381 30.034 28.738 -0.141 0.000 1.455 59 Q HN 0.206 nan 8.270 nan 0.000 0.398 60 Q N 1.730 121.420 119.800 -0.183 0.000 2.347 60 Q HA 0.378 4.688 4.340 -0.049 0.000 0.262 60 Q C -1.134 174.751 176.000 -0.191 0.000 0.980 60 Q CA -0.450 55.279 55.803 -0.124 0.000 0.867 60 Q CB 1.109 29.758 28.738 -0.149 0.000 1.242 60 Q HN 0.491 nan 8.270 nan 0.000 0.453 61 R N 2.652 123.013 120.500 -0.232 0.000 2.577 61 R HA 0.326 4.636 4.340 -0.049 0.000 0.269 61 R C 0.757 176.919 176.300 -0.230 0.000 1.084 61 R CA -0.312 55.583 56.100 -0.341 0.000 1.163 61 R CB 0.229 30.115 30.300 -0.690 0.000 1.100 61 R HN 0.790 nan 8.270 nan 0.000 0.547 62 R N 0.243 120.567 120.500 -0.292 0.000 2.115 62 R HA -0.008 4.302 4.340 -0.049 0.000 0.230 62 R C 0.319 176.300 176.300 -0.531 0.000 1.111 62 R CA 1.172 57.006 56.100 -0.443 0.000 0.976 62 R CB -0.037 29.896 30.300 -0.611 0.000 0.870 62 R HN 0.500 nan 8.270 nan 0.000 0.445 63 H N -0.222 118.885 119.070 0.062 0.000 2.949 63 H HA 0.234 4.761 4.556 -0.049 0.000 0.356 63 H C -0.322 175.155 175.328 0.249 0.000 1.212 63 H CA -0.914 55.215 56.048 0.135 0.000 1.136 63 H CB 1.277 31.124 29.762 0.142 0.000 1.869 63 H HN -0.070 nan 8.280 nan 0.000 0.556 67 S N -1.413 114.338 115.700 0.084 0.000 2.585 67 S HA 0.266 4.707 4.470 -0.049 0.000 0.273 67 S C 1.526 176.193 174.600 0.112 0.000 1.339 67 S CA 0.252 58.516 58.200 0.107 0.000 1.028 67 S CB 1.420 64.710 63.200 0.150 0.000 0.906 67 S HN 1.461 nan 8.310 nan 0.000 0.528 68 V N 5.585 125.554 119.914 0.092 0.000 2.759 68 V HA -0.050 4.041 4.120 -0.049 0.000 0.256 68 V C 2.461 178.742 176.094 0.310 0.000 1.080 68 V CA 2.242 64.595 62.300 0.088 0.000 1.101 68 V CB -0.756 30.971 31.823 -0.159 0.000 0.698 68 V HN 0.937 nan 8.190 nan 0.000 0.477 69 R N -0.415 120.327 120.500 0.402 0.000 2.261 69 R HA -0.220 4.091 4.340 -0.049 0.000 0.236 69 R C 2.105 178.472 176.300 0.112 0.000 1.141 69 R CA 1.950 58.218 56.100 0.281 0.000 1.001 69 R CB -0.166 30.175 30.300 0.068 0.000 0.866 69 R HN 0.654 nan 8.270 nan 0.000 0.468 70 Q N -0.299 119.566 119.800 0.109 0.000 2.230 70 Q HA -0.052 4.259 4.340 -0.049 0.000 0.202 70 Q C 1.249 177.278 176.000 0.048 0.000 0.963 70 Q CA 1.356 57.194 55.803 0.059 0.000 0.866 70 Q CB 0.506 29.278 28.738 0.057 0.000 0.931 70 Q HN 0.353 nan 8.270 nan 0.000 0.452 71 V N -2.037 117.929 119.914 0.086 0.000 3.039 71 V HA 0.215 4.305 4.120 -0.049 0.000 0.369 71 V C 1.091 177.205 176.094 0.034 0.000 1.344 71 V CA -0.003 62.335 62.300 0.064 0.000 1.270 71 V CB -0.389 31.479 31.823 0.074 0.000 1.284 71 V HN 0.217 nan 8.190 nan 0.000 0.518 72 I N 2.045 122.541 120.570 -0.122 0.000 2.830 72 I HA -0.095 4.045 4.170 -0.049 0.000 0.263 72 I C 2.157 178.043 176.117 -0.384 0.000 1.230 72 I CA 1.537 62.500 61.300 -0.561 0.000 1.480 72 I CB 0.222 37.911 38.000 -0.519 0.000 1.095 72 I HN 0.599 nan 8.210 nan 0.000 0.455 73 D N 0.751 121.042 120.400 -0.181 0.000 2.371 73 D HA -0.101 4.510 4.640 -0.049 0.000 0.221 73 D C 0.895 177.139 176.300 -0.094 0.000 0.986 73 D CA 0.336 54.266 54.000 -0.116 0.000 0.899 73 D CB -0.514 40.249 40.800 -0.062 0.000 0.902 73 D HN 0.267 nan 8.370 nan 0.000 0.530 74 L N 0.815 121.973 121.223 -0.108 0.000 2.473 74 L HA 0.081 4.392 4.340 -0.049 0.000 0.268 74 L C 0.433 177.235 176.870 -0.113 0.000 1.215 74 L CA -0.525 54.251 54.840 -0.108 0.000 0.823 74 L CB 0.152 42.122 42.059 -0.149 0.000 1.099 74 L HN -0.208 nan 8.230 nan 0.000 0.483 75 D N 0.533 120.877 120.400 -0.094 0.000 2.571 75 D HA -0.046 4.565 4.640 -0.049 0.000 0.231 75 D C 1.120 177.333 176.300 -0.145 0.000 1.133 75 D CA 0.046 54.024 54.000 -0.037 0.000 0.862 75 D CB 0.987 41.901 40.800 0.190 0.000 1.179 75 D HN 0.213 nan 8.370 nan 0.000 0.474 76 V N 3.106 123.001 119.914 -0.032 0.000 2.282 76 V HA -0.251 3.839 4.120 -0.049 0.000 0.249 76 V C 2.400 178.457 176.094 -0.061 0.000 1.057 76 V CA 2.427 64.738 62.300 0.020 0.000 1.032 76 V CB -0.828 31.037 31.823 0.069 0.000 0.645 76 V HN 0.811 nan 8.190 nan 0.000 0.447 77 G N -0.652 108.054 108.800 -0.157 0.000 2.432 77 G HA2 -0.214 3.717 3.960 -0.049 0.000 0.219 77 G HA3 -0.214 3.717 3.960 -0.049 0.000 0.219 77 G C 1.536 175.956 174.900 -0.799 0.000 1.135 77 G CA 1.044 45.987 45.100 -0.261 0.000 0.767 77 G HN 0.434 nan 8.290 nan 0.000 0.550 78 L N -0.356 119.992 121.223 -1.459 0.000 2.068 78 L HA 0.243 4.554 4.340 -0.049 0.000 0.204 78 L C 2.409 178.872 176.870 -0.679 0.000 1.076 78 L CA 1.329 55.309 54.840 -1.433 0.000 0.753 78 L CB -0.872 40.103 42.059 -1.808 0.000 0.910 78 L HN 0.197 nan 8.230 nan 0.000 0.439 79 F N 0.620 120.232 119.950 -0.563 0.000 2.115 79 F HA -0.330 4.167 4.527 -0.049 0.000 0.300 79 F C 2.464 178.099 175.800 -0.275 0.000 1.092 79 F CA 2.225 60.022 58.000 -0.339 0.000 1.245 79 F CB -0.438 38.432 39.000 -0.217 0.000 0.995 79 F HN 0.279 nan 8.300 nan 0.000 0.481 80 Q N -0.063 119.535 119.800 -0.336 0.000 2.124 80 Q HA -0.179 4.131 4.340 -0.049 0.000 0.202 80 Q C 2.313 178.100 176.000 -0.354 0.000 0.977 80 Q CA 1.801 57.403 55.803 -0.335 0.000 0.850 80 Q CB -0.262 28.397 28.738 -0.131 0.000 0.901 80 Q HN 0.493 nan 8.270 nan 0.000 0.429 81 L N -0.419 120.594 121.223 -0.350 0.000 2.217 81 L HA -0.080 4.230 4.340 -0.049 0.000 0.211 81 L C 2.373 179.055 176.870 -0.313 0.000 1.107 81 L CA 0.635 55.299 54.840 -0.293 0.000 0.783 81 L CB -0.390 41.510 42.059 -0.265 0.000 0.919 81 L HN 0.174 nan 8.230 nan 0.000 0.442 82 A N 0.352 122.943 122.820 -0.381 0.000 1.897 82 A HA -0.055 4.236 4.320 -0.049 0.000 0.215 82 A C 2.410 179.766 177.584 -0.381 0.000 1.181 82 A CA 1.473 53.315 52.037 -0.325 0.000 0.620 82 A CB -1.153 17.668 19.000 -0.298 0.000 0.821 82 A HN 0.396 nan 8.150 nan 0.000 0.443 83 G N -0.182 108.277 108.800 -0.569 0.000 2.446 83 G HA2 -0.306 3.624 3.960 -0.049 0.000 0.217 83 G HA3 -0.306 3.624 3.960 -0.049 0.000 0.217 83 G C 1.717 176.385 174.900 -0.387 0.000 1.168 83 G CA 1.188 45.946 45.100 -0.571 0.000 0.771 83 G HN 0.603 nan 8.290 nan 0.000 0.551 84 R N 0.400 120.698 120.500 -0.336 0.000 2.113 84 R HA -0.089 4.222 4.340 -0.049 0.000 0.244 84 R C 2.668 178.789 176.300 -0.299 0.000 1.142 84 R CA 2.080 58.004 56.100 -0.293 0.000 0.953 84 R CB -0.894 29.247 30.300 -0.265 0.000 0.860 84 R HN 0.310 nan 8.270 nan 0.000 0.438 85 G N 0.141 108.790 108.800 -0.251 0.000 2.421 85 G HA2 -0.227 3.704 3.960 -0.049 0.000 0.216 85 G HA3 -0.227 3.704 3.960 -0.049 0.000 0.216 85 G C 1.460 176.280 174.900 -0.133 0.000 1.171 85 G CA 0.930 45.926 45.100 -0.172 0.000 0.775 85 G HN 0.241 nan 8.290 nan 0.000 0.543 86 V N 0.708 120.525 119.914 -0.160 0.000 2.255 86 V HA -0.301 3.789 4.120 -0.049 0.000 0.247 86 V C 2.951 178.965 176.094 -0.134 0.000 1.051 86 V CA 2.467 64.682 62.300 -0.143 0.000 1.018 86 V CB -0.758 30.939 31.823 -0.209 0.000 0.641 86 V HN 0.452 nan 8.190 nan 0.000 0.445 87 Q N -0.650 119.043 119.800 -0.179 0.000 2.096 87 Q HA -0.196 4.114 4.340 -0.049 0.000 0.204 87 Q C 2.291 178.232 176.000 -0.099 0.000 0.982 87 Q CA 1.652 57.370 55.803 -0.142 0.000 0.850 87 Q CB -0.280 28.355 28.738 -0.172 0.000 0.901 87 Q HN 0.554 nan 8.270 nan 0.000 0.422 88 L N -0.052 121.078 121.223 -0.156 0.000 2.093 88 L HA -0.157 4.153 4.340 -0.049 0.000 0.208 88 L C 2.447 179.365 176.870 0.080 0.000 1.085 88 L CA 0.816 55.574 54.840 -0.137 0.000 0.755 88 L CB -0.487 41.394 42.059 -0.297 0.000 0.904 88 L HN 0.221 nan 8.230 nan 0.000 0.435 89 A N -0.685 122.192 122.820 0.094 0.000 1.969 89 A HA -0.166 4.125 4.320 -0.049 0.000 0.218 89 A C 2.217 179.867 177.584 0.109 0.000 1.169 89 A CA 1.277 53.414 52.037 0.166 0.000 0.635 89 A CB -0.242 18.816 19.000 0.096 0.000 0.810 89 A HN 0.283 nan 8.150 nan 0.000 0.445 90 E N -0.930 119.292 120.200 0.036 0.000 2.107 90 E HA -0.101 4.220 4.350 -0.049 0.000 0.191 90 E C 1.668 178.286 176.600 0.030 0.000 0.982 90 E CA 0.781 57.182 56.400 0.001 0.000 0.809 90 E CB -0.462 29.219 29.700 -0.031 0.000 0.756 90 E HN 0.662 nan 8.360 nan 0.000 0.459 91 F N 1.059 120.950 119.950 -0.099 0.000 2.046 91 F HA -0.300 4.200 4.527 -0.046 0.000 0.297 91 F C 2.025 177.811 175.800 -0.022 0.000 1.123 91 F CA 1.546 59.489 58.000 -0.095 0.000 1.199 91 F CB -0.774 38.046 39.000 -0.301 0.000 0.972 91 F HN -0.027 nan 8.300 nan 0.000 0.474 92 Y N 0.533 120.689 120.300 -0.239 0.000 2.165 92 Y HA -0.200 4.320 4.550 -0.051 0.000 0.286 92 Y C 2.878 178.648 175.900 -0.216 0.000 1.155 92 Y CA 2.004 59.914 58.100 -0.317 0.000 1.164 92 Y CB -1.026 37.369 38.460 -0.108 0.000 0.978 92 Y HN 0.099 nan 8.280 nan 0.000 0.513 93 R N 0.286 120.795 120.500 0.015 0.000 2.075 93 R HA -0.143 4.168 4.340 -0.049 0.000 0.232 93 R C 2.326 178.552 176.300 -0.123 0.000 1.126 93 R CA 1.550 57.634 56.100 -0.027 0.000 0.963 93 R CB -0.376 29.918 30.300 -0.010 0.000 0.858 93 R HN 0.430 nan 8.270 nan 0.000 0.435 94 S N -1.015 114.561 115.700 -0.206 0.000 2.547 94 S HA -0.101 4.339 4.470 -0.049 0.000 0.235 94 S C 0.326 174.488 174.600 -0.729 0.000 0.980 94 S CA 0.774 58.731 58.200 -0.404 0.000 0.941 94 S CB -0.166 62.778 63.200 -0.427 0.000 0.763 94 S HN 0.516 nan 8.310 nan 0.000 0.532 95 H N -0.304 118.569 119.070 -0.327 0.000 2.637 95 H HA 0.413 4.939 4.556 -0.050 0.000 0.245 95 H C 1.147 176.323 175.328 -0.254 0.000 1.190 95 H CA -0.407 55.416 56.048 -0.375 0.000 0.934 95 H CB 0.508 29.910 29.762 -0.600 0.000 1.950 95 H HN 0.276 nan 8.280 nan 0.000 0.614 96 K N 0.255 120.561 120.400 -0.156 0.000 2.097 96 K HA -0.056 4.235 4.320 -0.049 0.000 0.206 96 K C -0.490 175.833 176.600 -0.462 0.000 1.049 96 K CA 1.218 57.334 56.287 -0.285 0.000 0.933 96 K CB 0.304 32.608 32.500 -0.327 0.000 0.717 96 K HN 0.239 nan 8.250 nan 0.000 0.442 97 Y N -0.893 119.386 120.300 -0.036 0.000 2.509 97 Y HA 0.265 4.797 4.550 -0.031 0.000 0.341 97 Y C -0.301 175.615 175.900 0.027 0.000 1.038 97 Y CA -1.495 56.609 58.100 0.007 0.000 1.089 97 Y CB 1.245 39.696 38.460 -0.015 0.000 1.241 97 Y HN -0.077 nan 8.280 nan 0.000 0.468 98 C N 2.194 121.669 119.300 0.293 0.000 2.566 98 C HA 0.422 4.853 4.460 -0.049 0.000 0.393 98 C C 1.688 176.862 174.990 0.307 0.000 1.309 98 C CA 0.234 59.459 59.018 0.345 0.000 1.801 98 C CB -0.916 27.056 27.740 0.387 0.000 2.493 98 C HN 1.103 nan 8.230 nan 0.000 0.575 99 G N 3.398 112.368 108.800 0.284 0.000 2.534 99 G HA2 -0.091 3.839 3.960 -0.049 0.000 0.217 99 G HA3 -0.091 3.839 3.960 -0.049 0.000 0.217 99 G C 0.923 175.892 174.900 0.114 0.000 1.128 99 G CA 0.710 45.892 45.100 0.137 0.000 0.784 99 G HN 0.882 nan 8.290 nan 0.000 0.542 100 Y N 0.062 120.508 120.300 0.245 0.000 2.176 100 Y HA -0.048 4.468 4.550 -0.056 0.000 0.291 100 Y C 2.927 178.915 175.900 0.146 0.000 1.122 100 Y CA 1.514 59.711 58.100 0.162 0.000 1.128 100 Y CB -0.235 38.300 38.460 0.126 0.000 1.005 100 Y HN 0.350 nan 8.280 nan 0.000 0.509 101 C N -2.595 116.922 119.300 0.362 0.000 3.559 101 C HA 0.713 5.143 4.460 -0.049 0.000 0.314 101 C C 1.849 177.018 174.990 0.298 0.000 1.419 101 C CA -0.007 59.194 59.018 0.305 0.000 1.775 101 C CB 0.297 28.244 27.740 0.345 0.000 2.430 101 C HN 0.772 nan 8.230 nan 0.000 0.686 102 G N 0.574 109.532 108.800 0.263 0.000 2.179 102 G HA2 -0.181 3.749 3.960 -0.049 0.000 0.260 102 G HA3 -0.181 3.749 3.960 -0.049 0.000 0.260 102 G C -0.022 175.009 174.900 0.219 0.000 0.977 102 G CA 0.598 45.800 45.100 0.169 0.000 0.641 102 G HN 0.825 nan 8.290 nan 0.000 0.533 103 H N 0.865 120.044 119.070 0.182 0.000 2.546 103 H HA 0.340 4.875 4.556 -0.035 0.000 0.365 103 H C 0.810 176.276 175.328 0.229 0.000 1.220 103 H CA -0.049 56.112 56.048 0.188 0.000 1.386 103 H CB 0.753 30.603 29.762 0.147 0.000 1.510 103 H HN 0.482 nan 8.280 nan 0.000 0.591 107 P HA 0.158 nan 4.420 nan 0.000 0.268 107 P C -0.020 177.395 177.300 0.191 0.000 1.205 107 P CA 0.027 63.239 63.100 0.186 0.000 0.771 107 P CB 1.243 33.049 31.700 0.177 0.000 0.858 108 S N 2.001 117.790 115.700 0.149 0.000 2.566 108 S HA 0.010 4.451 4.470 -0.049 0.000 0.280 108 S C 1.117 175.851 174.600 0.223 0.000 1.343 108 S CA -0.044 58.255 58.200 0.165 0.000 1.036 108 S CB 0.104 63.388 63.200 0.141 0.000 0.866 108 S HN 0.237 nan 8.310 nan 0.000 0.526 109 K N 1.859 122.373 120.400 0.191 0.000 2.361 109 K HA 0.063 4.354 4.320 -0.049 0.000 0.194 109 K C 1.623 178.311 176.600 0.146 0.000 1.032 109 K CA 0.850 57.236 56.287 0.164 0.000 1.048 109 K CB -0.053 32.520 32.500 0.122 0.000 0.842 109 K HN 0.838 nan 8.250 nan 0.000 0.526 110 T N -1.972 112.670 114.554 0.146 0.000 3.004 110 T HA 0.108 4.429 4.350 -0.049 0.000 0.266 110 T C 0.325 175.123 174.700 0.163 0.000 0.986 110 T CA -0.403 61.770 62.100 0.122 0.000 0.902 110 T CB 0.344 69.253 68.868 0.067 0.000 1.118 110 T HN 0.285 nan 8.240 nan 0.000 0.522 111 E N -0.474 119.851 120.200 0.208 0.000 2.445 111 E HA 0.289 4.610 4.350 -0.049 0.000 0.279 111 E C -1.580 175.245 176.600 0.375 0.000 1.018 111 E CA -1.181 55.349 56.400 0.217 0.000 0.816 111 E CB 0.338 30.154 29.700 0.193 0.000 1.356 111 E HN 0.114 nan 8.360 nan 0.000 0.462 112 W N 1.361 122.859 121.300 0.330 0.000 2.081 112 W HA 0.602 5.232 4.660 -0.050 0.000 0.433 112 W C -0.182 176.381 176.519 0.075 0.000 0.876 112 W CA -0.338 57.126 57.345 0.198 0.000 1.631 112 W CB -0.322 29.159 29.460 0.035 0.000 1.757 112 W HN 0.614 nan 8.180 nan 0.000 0.298 116 C N 0.445 119.635 119.300 -0.183 0.000 2.358 116 C HA 0.469 4.900 4.460 -0.049 0.000 0.342 116 C C 1.795 176.894 174.990 0.182 0.000 1.234 116 C CA 0.377 59.411 59.018 0.027 0.000 1.969 116 C CB 1.335 29.128 27.740 0.088 0.000 2.346 116 C HN 0.984 nan 8.230 nan 0.000 0.525 117 S N 2.000 117.884 115.700 0.307 0.000 2.453 117 S HA -0.154 4.287 4.470 -0.049 0.000 0.231 117 S C 1.359 176.072 174.600 0.189 0.000 1.005 117 S CA 1.675 60.067 58.200 0.320 0.000 0.949 117 S CB -0.405 62.972 63.200 0.296 0.000 0.774 117 S HN 0.996 nan 8.310 nan 0.000 0.510 118 H N 0.488 119.556 119.070 -0.002 0.000 2.393 118 H HA 0.360 4.903 4.556 -0.022 0.000 0.301 118 H C 1.151 176.400 175.328 -0.132 0.000 1.019 118 H CA 0.833 56.761 56.048 -0.199 0.000 1.311 118 H CB 0.277 29.592 29.762 -0.744 0.000 1.475 118 H HN 0.651 nan 8.280 nan 0.000 0.572 119 C N 0.857 120.091 119.300 -0.110 0.000 2.547 119 C HA 0.488 4.918 4.460 -0.049 0.000 0.411 119 C C 1.648 176.569 174.990 -0.116 0.000 1.424 119 C CA -0.352 58.572 59.018 -0.156 0.000 1.848 119 C CB 1.303 29.005 27.740 -0.062 0.000 2.062 119 C HN 0.774 nan 8.230 nan 0.000 0.504 120 R N 0.104 120.515 120.500 -0.148 0.000 2.317 120 R HA 0.249 4.559 4.340 -0.049 0.000 0.208 120 R C 0.050 176.236 176.300 -0.191 0.000 0.914 120 R CA 0.072 56.089 56.100 -0.140 0.000 1.060 120 R CB -0.116 30.108 30.300 -0.128 0.000 1.015 120 R HN 0.699 nan 8.270 nan 0.000 0.498 121 E N 2.622 122.657 120.200 -0.275 0.000 2.392 121 E HA 0.128 4.449 4.350 -0.049 0.000 0.256 121 E C -0.088 176.344 176.600 -0.281 0.000 1.145 121 E CA -0.121 56.030 56.400 -0.415 0.000 0.929 121 E CB 0.900 30.083 29.700 -0.862 0.000 0.998 121 E HN 0.402 nan 8.360 nan 0.000 0.442 122 R N -0.371 119.909 120.500 -0.366 0.000 2.733 122 R HA 0.567 4.877 4.340 -0.049 0.000 0.272 122 R C -1.385 174.596 176.300 -0.532 0.000 1.029 122 R CA -0.811 55.085 56.100 -0.340 0.000 0.888 122 R CB 0.864 30.956 30.300 -0.347 0.000 1.251 122 R HN 0.394 nan 8.270 nan 0.000 0.464 123 Y N -0.514 119.562 120.300 -0.373 0.000 2.553 123 Y HA 0.548 5.066 4.550 -0.054 0.000 0.347 123 Y C -1.022 174.544 175.900 -0.557 0.000 1.019 123 Y CA -0.811 57.093 58.100 -0.325 0.000 1.032 123 Y CB 2.210 40.491 38.460 -0.299 0.000 1.284 123 Y HN 0.455 nan 8.280 nan 0.000 0.466 124 Y N 0.609 120.941 120.300 0.054 0.000 2.562 124 Y HA 0.576 5.098 4.550 -0.047 0.000 0.343 124 Y C -2.354 173.286 175.900 -0.433 0.000 1.025 124 Y CA -2.982 54.949 58.100 -0.281 0.000 1.082 124 Y CB 0.998 39.236 38.460 -0.370 0.000 1.264 124 Y HN 0.339 nan 8.280 nan 0.000 0.478 125 P HA -0.074 nan 4.420 nan 0.000 0.264 125 P C -1.016 176.241 177.300 -0.072 0.000 1.183 125 P CA 0.001 62.765 63.100 -0.560 0.000 0.763 125 P CB 0.425 31.804 31.700 -0.535 0.000 0.807 126 Q N 2.879 122.713 119.800 0.056 0.000 2.322 126 Q HA 0.386 4.696 4.340 -0.049 0.000 0.256 126 Q C -0.901 175.133 176.000 0.057 0.000 0.960 126 Q CA -0.321 55.538 55.803 0.093 0.000 0.934 126 Q CB 0.155 28.969 28.738 0.127 0.000 1.200 126 Q HN 0.389 nan 8.270 nan 0.000 0.435 127 I N 2.960 123.570 120.570 0.067 0.000 2.377 127 I HA 0.462 4.603 4.170 -0.049 0.000 0.293 127 I C -0.393 175.782 176.117 0.096 0.000 0.987 127 I CA -0.810 60.535 61.300 0.076 0.000 1.185 127 I CB 1.894 39.941 38.000 0.079 0.000 1.341 127 I HN 0.652 nan 8.210 nan 0.000 0.455 128 A N 8.239 131.135 122.820 0.126 0.000 2.322 128 A HA 0.646 4.937 4.320 -0.049 0.000 0.327 128 A C -2.540 175.202 177.584 0.262 0.000 1.394 128 A CA -1.598 50.535 52.037 0.160 0.000 0.921 128 A CB -0.214 18.851 19.000 0.108 0.000 1.153 128 A HN 0.338 nan 8.150 nan 0.000 0.523 129 P HA 0.226 nan 4.420 nan 0.000 0.268 129 P C -0.514 176.940 177.300 0.258 0.000 1.204 129 P CA -0.057 63.170 63.100 0.212 0.000 0.768 129 P CB 0.621 32.420 31.700 0.165 0.000 0.842 130 C N 5.380 124.798 119.300 0.197 0.000 2.516 130 C HA 0.617 5.048 4.460 -0.049 0.000 0.338 130 C C -0.297 174.739 174.990 0.077 0.000 1.132 130 C CA -0.775 58.308 59.018 0.108 0.000 1.310 130 C CB -0.759 26.997 27.740 0.028 0.000 1.898 130 C HN 0.631 nan 8.230 nan 0.000 0.452 131 I N 4.611 125.209 120.570 0.046 0.000 2.662 131 I HA 0.742 4.882 4.170 -0.049 0.000 0.291 131 I C -0.388 175.741 176.117 0.019 0.000 1.046 131 I CA 0.044 61.383 61.300 0.066 0.000 1.361 131 I CB 0.851 38.834 38.000 -0.029 0.000 1.429 131 I HN 0.709 nan 8.210 nan 0.000 0.558 132 I N 5.465 126.079 120.570 0.074 0.000 2.656 132 I HA 0.685 4.825 4.170 -0.049 0.000 0.292 132 I C -1.834 174.329 176.117 0.077 0.000 1.144 132 I CA -0.875 60.436 61.300 0.018 0.000 1.038 132 I CB 1.937 39.904 38.000 -0.056 0.000 1.244 132 I HN 0.662 nan 8.210 nan 0.000 0.420 133 V N 7.311 127.253 119.914 0.045 0.000 2.612 133 V HA 0.794 4.884 4.120 -0.049 0.000 0.301 133 V C -0.515 175.612 176.094 0.055 0.000 1.059 133 V CA -0.126 62.221 62.300 0.078 0.000 0.886 133 V CB 1.742 33.603 31.823 0.064 0.000 1.007 133 V HN 0.890 nan 8.190 nan 0.000 0.426 134 A N 7.855 130.714 122.820 0.065 0.000 2.309 134 A HA 0.756 5.046 4.320 -0.049 0.000 0.290 134 A C -0.343 177.307 177.584 0.109 0.000 1.206 134 A CA -0.278 51.800 52.037 0.068 0.000 0.850 134 A CB 0.083 19.115 19.000 0.053 0.000 1.118 134 A HN 0.846 nan 8.150 nan 0.000 0.523 135 I N 3.237 123.888 120.570 0.136 0.000 2.312 135 I HA 0.305 4.445 4.170 -0.049 0.000 0.290 135 I C 0.694 177.001 176.117 0.317 0.000 1.008 135 I CA -0.222 61.208 61.300 0.217 0.000 1.226 135 I CB 1.045 39.183 38.000 0.230 0.000 1.371 135 I HN 0.732 nan 8.210 nan 0.000 0.468 136 R N 6.820 127.483 120.500 0.271 0.000 2.428 136 R HA 0.553 4.863 4.340 -0.049 0.000 0.294 136 R C -0.517 175.915 176.300 0.220 0.000 1.000 136 R CA -0.686 55.562 56.100 0.246 0.000 0.960 136 R CB 1.148 31.544 30.300 0.160 0.000 1.076 136 R HN 0.609 nan 8.270 nan 0.000 0.475 137 R N 4.385 124.933 120.500 0.080 0.000 2.545 137 R HA 0.142 4.452 4.340 -0.049 0.000 0.289 137 R C -0.700 175.495 176.300 -0.175 0.000 1.327 137 R CA -0.315 55.668 56.100 -0.196 0.000 1.040 137 R CB 0.419 30.143 30.300 -0.960 0.000 1.176 137 R HN 0.952 nan 8.270 nan 0.000 0.518 138 D N 1.897 122.281 120.400 -0.026 0.000 3.927 138 D HA -0.287 4.324 4.640 -0.049 0.000 0.142 138 D C 0.310 176.635 176.300 0.042 0.000 0.830 138 D CA 2.232 56.258 54.000 0.042 0.000 1.091 138 D CB -0.555 40.171 40.800 -0.123 0.000 0.495 138 D HN 0.792 nan 8.370 nan 0.000 0.489 139 D N 0.622 120.880 120.400 -0.237 0.000 2.328 139 D HA 0.218 4.828 4.640 -0.049 0.000 0.221 139 D C 0.024 176.395 176.300 0.118 0.000 1.072 139 D CA 0.068 53.977 54.000 -0.152 0.000 0.850 139 D CB 0.193 40.769 40.800 -0.374 0.000 0.922 139 D HN 0.102 nan 8.370 nan 0.000 0.516 140 S N -0.232 115.505 115.700 0.061 0.000 2.638 140 S HA 0.655 5.096 4.470 -0.049 0.000 0.302 140 S C -0.649 174.118 174.600 0.279 0.000 1.096 140 S CA -0.875 57.422 58.200 0.161 0.000 0.953 140 S CB 2.070 65.323 63.200 0.089 0.000 1.107 140 S HN 0.256 nan 8.310 nan 0.000 0.503 141 I N 1.804 122.602 120.570 0.380 0.000 2.582 141 I HA 0.477 4.617 4.170 -0.049 0.000 0.292 141 I C -1.636 174.705 176.117 0.374 0.000 1.066 141 I CA -1.142 60.384 61.300 0.375 0.000 1.053 141 I CB 1.426 39.561 38.000 0.225 0.000 1.241 141 I HN 0.500 nan 8.210 nan 0.000 0.421 142 L N 8.055 129.399 121.223 0.202 0.000 2.315 142 L HA 0.438 4.748 4.340 -0.049 0.000 0.283 142 L C -1.258 175.584 176.870 -0.046 0.000 1.089 142 L CA 0.421 55.144 54.840 -0.196 0.000 0.833 142 L CB 0.334 42.089 42.059 -0.508 0.000 1.170 142 L HN 0.442 nan 8.230 nan 0.000 0.442 143 L N 5.297 126.535 121.223 0.024 0.000 2.365 143 L HA 0.875 5.186 4.340 -0.049 0.000 0.273 143 L C -0.329 176.569 176.870 0.045 0.000 1.000 143 L CA -0.655 54.197 54.840 0.019 0.000 0.819 143 L CB 1.823 43.836 42.059 -0.077 0.000 1.284 143 L HN 0.710 nan 8.230 nan 0.000 0.418 144 A N 2.473 125.276 122.820 -0.028 0.000 2.413 144 A HA 0.719 5.010 4.320 -0.049 0.000 0.307 144 A C -1.167 176.317 177.584 -0.168 0.000 1.087 144 A CA -0.576 51.400 52.037 -0.102 0.000 0.750 144 A CB 1.900 20.760 19.000 -0.233 0.000 1.296 144 A HN 0.698 nan 8.150 nan 0.000 0.423 145 Q N 1.146 120.820 119.800 -0.210 0.000 2.282 145 Q HA 0.322 4.633 4.340 -0.049 0.000 0.260 145 Q C -0.951 174.885 176.000 -0.274 0.000 0.964 145 Q CA -0.615 55.034 55.803 -0.257 0.000 0.880 145 Q CB 1.280 29.855 28.738 -0.272 0.000 1.286 145 Q HN 0.826 nan 8.270 nan 0.000 0.445 146 H N 1.086 120.102 119.070 -0.091 0.000 2.562 146 H HA 0.019 4.546 4.556 -0.049 0.000 0.352 146 H C 0.703 176.000 175.328 -0.052 0.000 1.125 146 H CA 0.115 56.127 56.048 -0.059 0.000 1.379 146 H CB 1.566 31.298 29.762 -0.051 0.000 1.464 146 H HN 0.649 nan 8.280 nan 0.000 0.563 147 T N 2.064 116.655 114.554 0.062 0.000 3.023 147 T HA -0.123 4.197 4.350 -0.049 0.000 0.266 147 T C 2.245 176.965 174.700 0.033 0.000 1.093 147 T CA 0.881 62.996 62.100 0.025 0.000 1.129 147 T CB 0.146 69.023 68.868 0.015 0.000 0.899 147 T HN 0.589 nan 8.240 nan 0.000 0.491 148 R N 0.145 120.678 120.500 0.054 0.000 2.126 148 R HA -0.023 4.288 4.340 -0.049 0.000 0.224 148 R C 1.615 177.926 176.300 0.018 0.000 1.128 148 R CA 1.870 57.990 56.100 0.033 0.000 0.895 148 R CB -1.988 28.329 30.300 0.028 0.000 0.817 148 R HN 0.745 nan 8.270 nan 0.000 0.435 149 H N 0.077 119.158 119.070 0.018 0.000 2.640 149 H HA 0.755 5.282 4.556 -0.049 0.000 0.297 149 H C 0.980 176.302 175.328 -0.010 0.000 1.073 149 H CA -0.290 55.757 56.048 -0.002 0.000 1.305 149 H CB 0.247 30.001 29.762 -0.014 0.000 1.404 149 H HN 0.959 nan 8.280 nan 0.000 0.459 150 R N 2.469 122.960 120.500 -0.015 0.000 4.556 150 R HA 0.063 4.373 4.340 -0.049 0.000 0.197 150 R C 0.924 177.206 176.300 -0.031 0.000 1.791 150 R CA 0.190 56.274 56.100 -0.026 0.000 1.526 150 R CB -1.588 28.702 30.300 -0.016 0.000 1.410 150 R HN 0.811 nan 8.270 nan 0.000 0.826 151 N N 0.875 119.549 118.700 -0.043 0.000 2.376 151 N HA -0.009 4.701 4.740 -0.049 0.000 0.177 151 N C 1.518 176.998 175.510 -0.049 0.000 1.024 151 N CA 1.714 54.739 53.050 -0.042 0.000 0.893 151 N CB 0.274 38.735 38.487 -0.044 0.000 0.980 151 N HN 0.786 nan 8.380 nan 0.000 0.439 152 G N -0.561 108.188 108.800 -0.086 0.000 2.157 152 G HA2 -0.224 3.706 3.960 -0.049 0.000 0.248 152 G HA3 -0.224 3.706 3.960 -0.049 0.000 0.248 152 G C -0.307 174.514 174.900 -0.132 0.000 0.979 152 G CA 0.414 45.461 45.100 -0.087 0.000 0.650 152 G HN 0.233 nan 8.290 nan 0.000 0.529 153 V N 1.598 121.410 119.914 -0.171 0.000 2.407 153 V HA 0.560 4.651 4.120 -0.049 0.000 0.278 153 V C 0.127 176.080 176.094 -0.234 0.000 1.037 153 V CA -0.759 61.477 62.300 -0.107 0.000 0.900 153 V CB 1.191 32.982 31.823 -0.054 0.000 0.983 153 V HN 0.381 nan 8.190 nan 0.000 0.459 154 H N 2.067 121.082 119.070 -0.092 0.000 2.519 154 H HA 0.662 5.188 4.556 -0.049 0.000 0.316 154 H C 0.278 175.537 175.328 -0.115 0.000 1.065 154 H CA -0.037 55.936 56.048 -0.124 0.000 1.264 154 H CB 1.658 31.274 29.762 -0.243 0.000 1.413 154 H HN 0.682 nan 8.280 nan 0.000 0.465 155 T N 1.417 115.978 114.554 0.011 0.000 2.693 155 T HA 0.559 4.880 4.350 -0.049 0.000 0.278 155 T C -0.123 174.574 174.700 -0.006 0.000 0.994 155 T CA -0.423 61.677 62.100 0.000 0.000 1.033 155 T CB 0.575 69.454 68.868 0.019 0.000 1.342 155 T HN 0.402 nan 8.240 nan 0.000 0.538 156 V N 0.289 120.199 119.914 -0.006 0.000 3.556 156 V HA 0.659 4.750 4.120 -0.049 0.000 0.292 156 V C -0.054 176.044 176.094 0.008 0.000 1.030 156 V CA -0.759 61.536 62.300 -0.008 0.000 1.009 156 V CB -0.086 31.730 31.823 -0.011 0.000 1.242 156 V HN 0.760 nan 8.190 nan 0.000 0.431 157 L N 1.365 122.586 121.223 -0.003 0.000 2.334 157 L HA 0.809 5.120 4.340 -0.049 0.000 0.277 157 L C 0.158 177.027 176.870 -0.003 0.000 1.075 157 L CA -0.143 54.700 54.840 0.004 0.000 0.804 157 L CB 1.205 43.254 42.059 -0.017 0.000 1.174 157 L HN 1.030 nan 8.230 nan 0.000 0.438 158 A N 1.669 124.486 122.820 -0.004 0.000 2.556 158 A HA 0.967 5.257 4.320 -0.049 0.000 0.294 158 A C -0.538 176.986 177.584 -0.100 0.000 1.091 158 A CA -0.169 51.827 52.037 -0.068 0.000 0.704 158 A CB 2.121 21.047 19.000 -0.122 0.000 1.300 158 A HN 0.802 nan 8.150 nan 0.000 0.406 159 G N -0.456 108.251 108.800 -0.155 0.000 2.579 159 G HA2 0.557 4.487 3.960 -0.049 0.000 0.292 159 G HA3 0.557 4.487 3.960 -0.049 0.000 0.292 159 G C -1.324 173.467 174.900 -0.181 0.000 1.484 159 G CA -0.723 44.262 45.100 -0.192 0.000 0.813 159 G HN 0.535 nan 8.290 nan 0.000 0.515 160 F N 0.482 120.460 119.950 0.047 0.000 2.471 160 F HA 0.380 4.878 4.527 -0.047 0.000 0.353 160 F C 1.275 177.099 175.800 0.040 0.000 1.113 160 F CA -0.282 57.749 58.000 0.052 0.000 1.262 160 F CB 1.167 40.199 39.000 0.054 0.000 1.146 160 F HN 0.175 nan 8.300 nan 0.000 0.578 161 V N 3.127 123.189 119.914 0.246 0.000 2.715 161 V HA 0.060 4.150 4.120 -0.049 0.000 0.299 161 V C 0.255 176.432 176.094 0.138 0.000 1.054 161 V CA -0.596 61.793 62.300 0.148 0.000 1.077 161 V CB 0.588 32.485 31.823 0.124 0.000 0.972 161 V HN 0.687 nan 8.190 nan 0.000 0.484 162 E N 2.019 122.274 120.200 0.093 0.000 2.250 162 E HA 0.442 4.763 4.350 -0.049 0.000 0.265 162 E C -0.801 175.832 176.600 0.056 0.000 1.033 162 E CA -0.905 55.537 56.400 0.070 0.000 0.888 162 E CB 1.845 31.578 29.700 0.056 0.000 1.151 162 E HN 0.437 nan 8.360 nan 0.000 0.412 163 V N 1.513 121.454 119.914 0.045 0.000 2.673 163 V HA 0.128 4.218 4.120 -0.049 0.000 0.303 163 V C 1.322 177.438 176.094 0.037 0.000 1.046 163 V CA 1.763 64.088 62.300 0.042 0.000 1.126 163 V CB 0.461 32.306 31.823 0.037 0.000 0.934 163 V HN 1.071 nan 8.190 nan 0.000 0.487 164 G N 3.371 112.192 108.800 0.035 0.000 2.159 164 G HA2 -0.210 3.720 3.960 -0.049 0.000 0.256 164 G HA3 -0.210 3.720 3.960 -0.049 0.000 0.256 164 G C 0.026 174.942 174.900 0.026 0.000 0.977 164 G CA 0.365 45.483 45.100 0.029 0.000 0.652 164 G HN 0.982 nan 8.290 nan 0.000 0.531 165 E N -0.003 120.215 120.200 0.030 0.000 2.256 165 E HA 0.722 5.042 4.350 -0.049 0.000 0.267 165 E C -0.128 176.487 176.600 0.026 0.000 0.892 165 E CA -0.699 55.716 56.400 0.024 0.000 0.775 165 E CB 1.473 31.186 29.700 0.021 0.000 1.207 165 E HN -0.006 nan 8.360 nan 0.000 0.420 166 T N 2.128 116.692 114.554 0.017 0.000 2.813 166 T HA 0.077 4.398 4.350 -0.049 0.000 0.297 166 T C 1.368 176.073 174.700 0.007 0.000 1.036 166 T CA -0.324 61.787 62.100 0.018 0.000 1.044 166 T CB 0.379 69.253 68.868 0.011 0.000 0.993 166 T HN 0.481 nan 8.240 nan 0.000 0.535 167 L N 1.053 122.291 121.223 0.024 0.000 2.046 167 L HA -0.114 4.196 4.340 -0.049 0.000 0.208 167 L C 2.521 179.272 176.870 -0.198 0.000 1.077 167 L CA 1.481 56.312 54.840 -0.016 0.000 0.747 167 L CB -0.503 41.650 42.059 0.157 0.000 0.896 167 L HN 0.628 nan 8.230 nan 0.000 0.432 168 E N -0.087 120.025 120.200 -0.147 0.000 2.150 168 E HA -0.197 4.123 4.350 -0.049 0.000 0.193 168 E C 2.227 178.749 176.600 -0.131 0.000 0.985 168 E CA 0.850 57.138 56.400 -0.186 0.000 0.814 168 E CB -0.081 29.587 29.700 -0.053 0.000 0.752 168 E HN 0.469 nan 8.360 nan 0.000 0.466 169 Q N -0.202 119.553 119.800 -0.075 0.000 2.123 169 Q HA 0.014 4.324 4.340 -0.049 0.000 0.199 169 Q C 2.185 178.152 176.000 -0.055 0.000 0.966 169 Q CA 1.113 56.887 55.803 -0.049 0.000 0.845 169 Q CB -0.097 28.629 28.738 -0.020 0.000 0.907 169 Q HN 0.303 nan 8.270 nan 0.000 0.439 170 A N 0.385 123.167 122.820 -0.063 0.000 1.877 170 A HA -0.162 4.128 4.320 -0.049 0.000 0.216 170 A C 2.316 179.848 177.584 -0.087 0.000 1.186 170 A CA 1.397 53.404 52.037 -0.051 0.000 0.620 170 A CB -0.863 18.118 19.000 -0.031 0.000 0.822 170 A HN 0.205 nan 8.150 nan 0.000 0.443 171 V N -0.071 119.739 119.914 -0.174 0.000 2.231 171 V HA -0.317 3.773 4.120 -0.049 0.000 0.248 171 V C 3.098 179.131 176.094 -0.103 0.000 1.054 171 V CA 2.267 64.453 62.300 -0.191 0.000 1.015 171 V CB -1.333 30.277 31.823 -0.355 0.000 0.638 171 V HN 0.640 nan 8.190 nan 0.000 0.444 172 A N -0.415 122.350 122.820 -0.092 0.000 1.940 172 A HA -0.289 4.002 4.320 -0.049 0.000 0.219 172 A C 2.421 179.986 177.584 -0.031 0.000 1.176 172 A CA 2.299 54.306 52.037 -0.051 0.000 0.631 172 A CB -0.584 18.389 19.000 -0.045 0.000 0.814 172 A HN 0.525 nan 8.150 nan 0.000 0.446 173 R N -0.840 119.643 120.500 -0.030 0.000 2.062 173 R HA -0.077 4.234 4.340 -0.049 0.000 0.226 173 R C 1.909 178.205 176.300 -0.007 0.000 1.125 173 R CA 1.204 57.297 56.100 -0.012 0.000 0.966 173 R CB -0.215 30.082 30.300 -0.005 0.000 0.861 173 R HN 0.428 nan 8.270 nan 0.000 0.433 174 E N 0.616 120.808 120.200 -0.012 0.000 2.110 174 E HA -0.079 4.241 4.350 -0.049 0.000 0.193 174 E C 1.044 177.639 176.600 -0.008 0.000 0.988 174 E CA 0.623 57.019 56.400 -0.007 0.000 0.804 174 E CB -0.181 29.510 29.700 -0.016 0.000 0.745 174 E HN 0.117 nan 8.360 nan 0.000 0.458 178 E N 0.599 120.797 120.200 -0.003 0.000 2.190 178 E HA 0.000 4.321 4.350 -0.049 0.000 0.191 178 E C 1.499 178.081 176.600 -0.030 0.000 0.978 178 E CA 1.504 57.895 56.400 -0.015 0.000 0.839 178 E CB 0.429 30.117 29.700 -0.020 0.000 0.787 178 E HN 0.172 nan 8.360 nan 0.000 0.473 179 S N -2.334 113.353 115.700 -0.023 0.000 2.744 179 S HA 0.293 4.733 4.470 -0.049 0.000 0.265 179 S C 1.418 176.021 174.600 0.005 0.000 1.065 179 S CA 0.261 58.442 58.200 -0.031 0.000 1.191 179 S CB 1.182 64.347 63.200 -0.059 0.000 1.150 179 S HN 0.280 nan 8.310 nan 0.000 0.646 180 G N 2.398 111.208 108.800 0.018 0.000 2.184 180 G HA2 -0.278 3.653 3.960 -0.049 0.000 0.264 180 G HA3 -0.278 3.653 3.960 -0.049 0.000 0.264 180 G C 0.105 175.040 174.900 0.058 0.000 0.975 180 G CA 0.422 45.543 45.100 0.035 0.000 0.642 180 G HN 1.257 nan 8.290 nan 0.000 0.536 181 I N -1.943 118.673 120.570 0.077 0.000 2.488 181 I HA 0.756 4.897 4.170 -0.049 0.000 0.299 181 I C 0.007 176.142 176.117 0.031 0.000 0.984 181 I CA -1.221 60.144 61.300 0.108 0.000 1.250 181 I CB 1.206 39.370 38.000 0.272 0.000 1.389 181 I HN -0.143 nan 8.210 nan 0.000 0.488 182 K N 5.724 126.098 120.400 -0.043 0.000 2.156 182 K HA 0.530 4.821 4.320 -0.049 0.000 0.271 182 K C -0.522 176.015 176.600 -0.105 0.000 0.995 182 K CA -0.686 55.559 56.287 -0.070 0.000 0.890 182 K CB 2.337 34.785 32.500 -0.086 0.000 1.073 182 K HN 0.671 nan 8.250 nan 0.000 0.454 183 V N -0.449 119.439 119.914 -0.043 0.000 2.994 183 V HA 0.672 4.762 4.120 -0.049 0.000 0.318 183 V C -0.431 175.653 176.094 -0.017 0.000 1.085 183 V CA -0.872 61.421 62.300 -0.011 0.000 0.998 183 V CB 1.705 33.555 31.823 0.046 0.000 1.063 183 V HN 0.911 nan 8.190 nan 0.000 0.447 184 K N 0.341 120.745 120.400 0.007 0.000 2.469 184 K HA 0.533 4.823 4.320 -0.049 0.000 0.268 184 K C -0.696 175.929 176.600 0.042 0.000 1.027 184 K CA -0.713 55.581 56.287 0.012 0.000 0.893 184 K CB 1.376 33.873 32.500 -0.006 0.000 1.460 184 K HN 0.640 nan 8.250 nan 0.000 0.449 185 N N 0.608 119.334 118.700 0.043 0.000 2.727 185 N HA -0.155 4.555 4.740 -0.049 0.000 0.251 185 N C -0.727 174.835 175.510 0.087 0.000 1.040 185 N CA 0.639 53.723 53.050 0.058 0.000 0.712 185 N CB -1.344 37.174 38.487 0.051 0.000 0.912 185 N HN 0.551 nan 8.380 nan 0.000 0.545 186 L N -0.155 121.131 121.223 0.104 0.000 2.453 186 L HA 0.211 4.521 4.340 -0.049 0.000 0.272 186 L C 1.098 178.104 176.870 0.226 0.000 1.182 186 L CA 0.383 55.330 54.840 0.178 0.000 0.858 186 L CB 0.524 42.683 42.059 0.168 0.000 1.120 186 L HN 0.212 nan 8.230 nan 0.000 0.474 187 R N 2.898 123.565 120.500 0.279 0.000 2.531 187 R HA 0.198 4.508 4.340 -0.049 0.000 0.293 187 R C -1.080 175.260 176.300 0.066 0.000 1.124 187 R CA -0.684 55.521 56.100 0.175 0.000 0.945 187 R CB 1.092 31.447 30.300 0.091 0.000 1.195 187 R HN 0.448 nan 8.270 nan 0.000 0.433 188 Y N 4.256 124.402 120.300 -0.256 0.000 2.610 188 Y HA 0.055 4.576 4.550 -0.050 0.000 0.332 188 Y C 0.057 175.745 175.900 -0.354 0.000 1.201 188 Y CA 0.654 58.328 58.100 -0.710 0.000 1.465 188 Y CB 0.985 39.071 38.460 -0.624 0.000 1.283 188 Y HN 0.405 nan 8.280 nan 0.000 0.563 189 V N 3.545 122.904 119.914 -0.924 0.000 2.854 189 V HA 0.178 4.269 4.120 -0.049 0.000 0.236 189 V C 0.450 176.119 176.094 -0.708 0.000 1.157 189 V CA 1.182 63.139 62.300 -0.572 0.000 1.187 189 V CB 0.607 32.223 31.823 -0.345 0.000 0.949 189 V HN 0.874 nan 8.190 nan 0.000 0.488 190 T N -1.008 112.930 114.554 -1.025 0.000 2.658 190 T HA 0.481 4.802 4.350 -0.049 0.000 0.305 190 T C -1.716 172.709 174.700 -0.458 0.000 1.551 190 T CA 0.282 62.021 62.100 -0.601 0.000 0.985 190 T CB 1.648 70.369 68.868 -0.245 0.000 1.731 190 T HN 0.480 nan 8.240 nan 0.000 0.486 191 S N 1.114 116.759 115.700 -0.092 0.000 2.599 191 S HA 0.850 5.291 4.470 -0.049 0.000 0.287 191 S C -1.345 173.276 174.600 0.035 0.000 1.105 191 S CA -0.734 57.478 58.200 0.021 0.000 0.899 191 S CB 2.159 65.451 63.200 0.154 0.000 1.100 191 S HN 0.818 nan 8.310 nan 0.000 0.482 192 Q N 1.024 120.862 119.800 0.064 0.000 2.281 192 Q HA 0.547 4.857 4.340 -0.049 0.000 0.263 192 Q C -3.056 173.055 176.000 0.184 0.000 0.989 192 Q CA -1.470 54.402 55.803 0.114 0.000 0.852 192 Q CB 2.087 30.887 28.738 0.103 0.000 1.337 192 Q HN 0.564 nan 8.270 nan 0.000 0.418 193 P HA 0.051 nan 4.420 nan 0.000 0.268 193 P C -1.023 176.516 177.300 0.398 0.000 1.208 193 P CA -0.004 63.221 63.100 0.209 0.000 0.777 193 P CB 0.458 32.213 31.700 0.092 0.000 0.875 194 W N 4.819 126.161 121.300 0.071 0.000 2.534 194 W HA 0.186 4.817 4.660 -0.049 0.000 0.292 194 W C -2.589 173.951 176.519 0.036 0.000 1.027 194 W CA -2.210 55.232 57.345 0.162 0.000 1.304 194 W CB 2.394 31.986 29.460 0.221 0.000 1.187 194 W HN 0.261 nan 8.180 nan 0.000 0.356 195 P HA 0.123 nan 4.420 nan 0.000 0.225 195 P C -0.642 175.966 177.300 -1.153 0.000 1.768 195 P CA 0.291 62.953 63.100 -0.730 0.000 0.943 195 P CB -0.769 30.434 31.700 -0.829 0.000 1.936 196 F N 2.001 121.807 119.950 -0.241 0.000 2.584 196 F HA 0.305 4.802 4.527 -0.049 0.000 0.328 196 F C -1.000 174.819 175.800 0.032 0.000 1.407 196 F CA -1.622 56.279 58.000 -0.164 0.000 1.145 196 F CB 1.054 39.867 39.000 -0.311 0.000 1.440 196 F HN 0.041 nan 8.300 nan 0.000 0.580 197 P HA -0.042 nan 4.420 nan 0.000 0.230 197 P C 0.081 177.331 177.300 -0.083 0.000 1.168 197 P CA 0.894 63.967 63.100 -0.044 0.000 0.793 197 P CB 0.623 32.316 31.700 -0.010 0.000 0.851 198 Q N -1.110 118.708 119.800 0.030 0.000 2.168 198 Q HA 0.244 4.554 4.340 -0.049 0.000 0.255 198 Q C -0.974 175.106 176.000 0.133 0.000 0.810 198 Q CA -0.251 55.570 55.803 0.030 0.000 1.018 198 Q CB -0.205 28.541 28.738 0.014 0.000 1.329 198 Q HN -0.156 nan 8.270 nan 0.000 0.387 199 S N 1.064 116.905 115.700 0.235 0.000 2.610 199 S HA 0.625 5.065 4.470 -0.049 0.000 0.273 199 S C -0.313 174.444 174.600 0.261 0.000 1.274 199 S CA -0.521 57.875 58.200 0.326 0.000 1.023 199 S CB 1.407 64.864 63.200 0.428 0.000 0.962 199 S HN 0.490 nan 8.310 nan 0.000 0.523 203 A N 3.419 126.169 122.820 -0.117 0.000 2.274 203 A HA 0.888 5.179 4.320 -0.049 0.000 0.309 203 A C -0.840 176.554 177.584 -0.316 0.000 1.226 203 A CA -0.584 51.376 52.037 -0.128 0.000 0.853 203 A CB 0.224 19.094 19.000 -0.217 0.000 1.146 203 A HN 0.681 nan 8.150 nan 0.000 0.518 207 E N -0.144 120.131 120.200 0.125 0.000 2.212 207 E HA 0.466 4.786 4.350 -0.049 0.000 0.270 207 E C -1.256 175.451 176.600 0.178 0.000 0.956 207 E CA -0.691 55.798 56.400 0.149 0.000 0.825 207 E CB 1.772 31.535 29.700 0.106 0.000 1.167 207 E HN 0.628 nan 8.360 nan 0.000 0.400 208 Y N 2.098 122.460 120.300 0.103 0.000 2.610 208 Y HA -0.089 4.431 4.550 -0.049 0.000 0.332 208 Y C 0.517 176.447 175.900 0.050 0.000 1.201 208 Y CA 1.028 59.191 58.100 0.105 0.000 1.465 208 Y CB 0.617 39.086 38.460 0.014 0.000 1.283 208 Y HN 0.605 nan 8.280 nan 0.000 0.563 209 D N 1.274 121.307 120.400 -0.611 0.000 3.084 209 D HA 0.106 4.717 4.640 -0.049 0.000 0.294 209 D C -0.718 175.183 176.300 -0.665 0.000 1.165 209 D CA 1.155 54.889 54.000 -0.444 0.000 1.008 209 D CB 0.369 41.031 40.800 -0.231 0.000 1.266 209 D HN 0.503 nan 8.370 nan 0.000 0.449 210 S N -1.568 113.630 115.700 -0.836 0.000 2.587 210 S HA 0.672 5.112 4.470 -0.049 0.000 0.269 210 S C -0.091 174.365 174.600 -0.240 0.000 1.154 210 S CA -0.157 57.764 58.200 -0.466 0.000 0.824 210 S CB 1.707 64.805 63.200 -0.170 0.000 1.118 210 S HN 0.715 nan 8.310 nan 0.000 0.462 211 G N 0.786 109.634 108.800 0.080 0.000 2.539 211 G HA2 0.226 4.156 3.960 -0.049 0.000 0.686 211 G HA3 0.226 4.156 3.960 -0.049 0.000 0.686 211 G C -2.021 173.053 174.900 0.291 0.000 1.258 211 G CA -0.795 44.402 45.100 0.161 0.000 0.846 211 G HN 0.833 nan 8.290 nan 0.000 0.647 212 D N 0.150 120.662 120.400 0.186 0.000 2.177 212 D HA 0.422 5.033 4.640 -0.049 0.000 0.247 212 D C 1.044 177.429 176.300 0.142 0.000 1.063 212 D CA -0.234 53.868 54.000 0.169 0.000 0.867 212 D CB 1.532 42.393 40.800 0.102 0.000 1.168 212 D HN 0.481 nan 8.370 nan 0.000 0.445 213 I N 1.907 122.556 120.570 0.132 0.000 2.680 213 I HA -0.083 4.058 4.170 -0.049 0.000 0.286 213 I C -0.123 176.004 176.117 0.016 0.000 1.144 213 I CA 0.307 61.629 61.300 0.037 0.000 1.370 213 I CB -0.000 37.964 38.000 -0.060 0.000 1.420 213 I HN -0.089 nan 8.210 nan 0.000 0.540 214 V N 8.337 128.259 119.914 0.012 0.000 2.325 214 V HA 0.324 4.414 4.120 -0.049 0.000 0.280 214 V C 0.197 176.284 176.094 -0.011 0.000 1.016 214 V CA -0.631 61.672 62.300 0.004 0.000 0.818 214 V CB 1.099 32.932 31.823 0.016 0.000 1.019 214 V HN 0.521 nan 8.190 nan 0.000 0.434 215 I N 0.030 120.586 120.570 -0.025 0.000 2.428 215 I HA 0.575 4.716 4.170 -0.049 0.000 0.289 215 I C 0.016 176.120 176.117 -0.021 0.000 1.019 215 I CA -0.205 61.074 61.300 -0.035 0.000 1.351 215 I CB 1.126 39.093 38.000 -0.055 0.000 1.412 215 I HN 0.442 nan 8.210 nan 0.000 0.513 216 D N 8.387 128.776 120.400 -0.019 0.000 2.338 216 D HA 0.209 4.820 4.640 -0.049 0.000 0.255 216 D C -1.480 174.814 176.300 -0.010 0.000 1.237 216 D CA -2.432 51.563 54.000 -0.007 0.000 0.883 216 D CB 1.187 41.987 40.800 0.001 0.000 1.087 216 D HN 0.391 nan 8.370 nan 0.000 0.485 217 P HA -0.117 nan 4.420 nan 0.000 0.226 217 P C 1.013 178.315 177.300 0.002 0.000 1.153 217 P CA 0.980 64.076 63.100 -0.007 0.000 0.777 217 P CB 0.090 31.788 31.700 -0.004 0.000 0.794 218 K N 0.270 120.676 120.400 0.010 0.000 2.103 218 K HA -0.047 4.243 4.320 -0.049 0.000 0.204 218 K C 2.199 178.818 176.600 0.032 0.000 1.052 218 K CA 1.898 58.197 56.287 0.020 0.000 0.945 218 K CB -1.723 30.791 32.500 0.023 0.000 0.722 218 K HN 0.370 nan 8.250 nan 0.000 0.443 219 E N 0.130 120.349 120.200 0.031 0.000 2.102 219 E HA 0.376 4.697 4.350 -0.049 0.000 0.190 219 E C 0.953 177.575 176.600 0.037 0.000 0.971 219 E CA 0.795 57.229 56.400 0.056 0.000 0.821 219 E CB 0.056 29.784 29.700 0.047 0.000 0.777 219 E HN 0.511 nan 8.360 nan 0.000 0.460 220 L N 0.160 121.367 121.223 -0.027 0.000 2.365 220 L HA 0.465 4.775 4.340 -0.049 0.000 0.273 220 L C 1.088 177.919 176.870 -0.065 0.000 1.000 220 L CA -0.376 54.406 54.840 -0.096 0.000 0.819 220 L CB 2.210 44.189 42.059 -0.134 0.000 1.284 220 L HN 0.251 nan 8.230 nan 0.000 0.418 221 L N 1.774 122.951 121.223 -0.075 0.000 2.162 221 L HA 0.092 4.403 4.340 -0.049 0.000 0.205 221 L C 0.314 177.156 176.870 -0.046 0.000 1.086 221 L CA 0.962 55.773 54.840 -0.049 0.000 0.778 221 L CB 0.422 42.453 42.059 -0.048 0.000 0.928 221 L HN 0.816 nan 8.230 nan 0.000 0.446 222 E N -1.484 118.677 120.200 -0.064 0.000 2.401 222 E HA 0.647 4.967 4.350 -0.049 0.000 0.280 222 E C -1.374 175.191 176.600 -0.059 0.000 1.039 222 E CA -0.886 55.489 56.400 -0.041 0.000 0.814 222 E CB 1.488 31.193 29.700 0.009 0.000 1.275 222 E HN -0.030 nan 8.360 nan 0.000 0.448 223 A N 1.713 124.493 122.820 -0.067 0.000 2.465 223 A HA 0.728 5.018 4.320 -0.049 0.000 0.292 223 A C -1.558 175.929 177.584 -0.162 0.000 1.041 223 A CA -0.670 51.303 52.037 -0.107 0.000 0.718 223 A CB 1.081 19.980 19.000 -0.168 0.000 1.266 223 A HN 0.634 nan 8.150 nan 0.000 0.403 224 N N 0.056 118.665 118.700 -0.152 0.000 2.416 224 N HA 0.579 5.289 4.740 -0.049 0.000 0.276 224 N C -1.506 173.801 175.510 -0.338 0.000 1.261 224 N CA -0.546 52.321 53.050 -0.306 0.000 0.790 224 N CB 1.025 39.312 38.487 -0.333 0.000 1.554 224 N HN 0.714 nan 8.380 nan 0.000 0.481 225 W N 1.069 122.286 121.300 -0.139 0.000 2.304 225 W HA 0.347 4.978 4.660 -0.049 0.000 0.313 225 W C -0.647 175.735 176.519 -0.229 0.000 1.323 225 W CA -0.155 57.132 57.345 -0.096 0.000 1.223 225 W CB 0.197 29.579 29.460 -0.129 0.000 1.237 225 W HN 0.324 nan 8.180 nan 0.000 0.535 226 Y N 1.965 122.361 120.300 0.160 0.000 2.393 226 Y HA 0.426 4.946 4.550 -0.049 0.000 0.341 226 Y C 0.665 176.607 175.900 0.070 0.000 0.988 226 Y CA -1.615 56.517 58.100 0.054 0.000 1.078 226 Y CB 1.301 39.751 38.460 -0.016 0.000 1.203 226 Y HN 0.241 nan 8.280 nan 0.000 0.453 227 R N 1.696 122.276 120.500 0.133 0.000 2.643 227 R HA 0.004 4.314 4.340 -0.049 0.000 0.270 227 R C 0.782 177.107 176.300 0.041 0.000 1.061 227 R CA 0.016 56.145 56.100 0.048 0.000 1.107 227 R CB 0.345 30.593 30.300 -0.088 0.000 0.999 227 R HN 0.898 nan 8.270 nan 0.000 0.460 228 Y N 0.962 121.292 120.300 0.049 0.000 2.256 228 Y HA -0.191 4.329 4.550 -0.049 0.000 0.288 228 Y C 1.194 177.117 175.900 0.039 0.000 1.155 228 Y CA 1.494 59.627 58.100 0.055 0.000 1.203 228 Y CB -0.244 38.255 38.460 0.065 0.000 0.980 228 Y HN 0.584 nan 8.280 nan 0.000 0.530 229 D N -0.959 119.052 120.400 -0.648 0.000 2.328 229 D HA 0.020 4.631 4.640 -0.049 0.000 0.221 229 D C -0.340 175.842 176.300 -0.196 0.000 1.072 229 D CA 0.350 54.098 54.000 -0.420 0.000 0.850 229 D CB -0.140 40.298 40.800 -0.604 0.000 0.922 229 D HN 0.491 nan 8.370 nan 0.000 0.516 230 D N 0.272 120.598 120.400 -0.124 0.000 2.968 230 D HA 0.198 4.809 4.640 -0.049 0.000 0.301 230 D C -0.830 175.482 176.300 0.019 0.000 1.226 230 D CA -0.398 53.571 54.000 -0.052 0.000 0.746 230 D CB -0.121 40.644 40.800 -0.059 0.000 1.278 230 D HN 0.039 nan 8.370 nan 0.000 0.544 231 L N 1.520 122.728 121.223 -0.025 0.000 2.379 231 L HA 0.609 4.919 4.340 -0.049 0.000 0.269 231 L C -1.356 175.418 176.870 -0.159 0.000 1.084 231 L CA -1.408 53.375 54.840 -0.095 0.000 0.802 231 L CB 0.834 42.837 42.059 -0.094 0.000 1.175 231 L HN 0.188 nan 8.230 nan 0.000 0.448 232 P HA 0.145 nan 4.420 nan 0.000 0.302 232 P C -0.763 176.427 177.300 -0.183 0.000 1.307 232 P CA -0.768 62.131 63.100 -0.334 0.000 0.754 232 P CB 0.704 31.912 31.700 -0.820 0.000 1.298 233 L N -0.104 121.085 121.223 -0.056 0.000 2.584 233 L HA 0.058 4.369 4.340 -0.049 0.000 0.272 233 L C -0.217 176.666 176.870 0.021 0.000 1.195 233 L CA 0.744 55.593 54.840 0.015 0.000 0.920 233 L CB -1.288 40.811 42.059 0.067 0.000 1.173 233 L HN 0.154 nan 8.230 nan 0.000 0.489 234 L N 5.886 127.096 121.223 -0.021 0.000 2.304 234 L HA 0.629 4.940 4.340 -0.049 0.000 0.268 234 L C -1.971 174.883 176.870 -0.027 0.000 1.010 234 L CA -2.265 52.557 54.840 -0.031 0.000 0.813 234 L CB 0.848 42.878 42.059 -0.048 0.000 1.315 234 L HN 0.462 nan 8.230 nan 0.000 0.445 235 P HA 0.112 nan 4.420 nan 0.000 0.268 235 P C -2.529 174.746 177.300 -0.041 0.000 1.208 235 P CA -0.752 62.322 63.100 -0.043 0.000 0.777 235 P CB -0.326 31.335 31.700 -0.065 0.000 0.875 236 P HA 0.145 nan 4.420 nan 0.000 0.269 236 P C -2.397 174.880 177.300 -0.038 0.000 1.209 236 P CA -1.125 61.955 63.100 -0.034 0.000 0.776 236 P CB -1.006 30.675 31.700 -0.030 0.000 0.876 237 P HA 0.084 nan 4.420 nan 0.000 0.264 237 P C 0.992 178.269 177.300 -0.037 0.000 1.193 237 P CA 1.235 64.315 63.100 -0.033 0.000 0.763 237 P CB 0.028 31.712 31.700 -0.025 0.000 0.810 238 G N 1.805 110.582 108.800 -0.038 0.000 2.391 238 G HA2 -0.179 3.751 3.960 -0.049 0.000 0.204 238 G HA3 -0.179 3.751 3.960 -0.049 0.000 0.204 238 G C 0.254 175.132 174.900 -0.037 0.000 1.012 238 G CA 0.113 45.192 45.100 -0.036 0.000 0.651 238 G HN 0.773 nan 8.290 nan 0.000 0.494 239 T N -0.024 114.494 114.554 -0.060 0.000 2.913 239 T HA 0.565 4.885 4.350 -0.049 0.000 0.297 239 T C 1.587 176.204 174.700 -0.140 0.000 1.029 239 T CA 0.204 62.230 62.100 -0.123 0.000 1.104 239 T CB 2.080 70.852 68.868 -0.159 0.000 0.964 239 T HN 0.607 nan 8.240 nan 0.000 0.532 240 V N 2.454 122.250 119.914 -0.196 0.000 2.490 240 V HA -0.143 3.947 4.120 -0.049 0.000 0.250 240 V C 2.960 178.962 176.094 -0.154 0.000 1.061 240 V CA 2.142 64.342 62.300 -0.167 0.000 1.064 240 V CB -1.602 30.106 31.823 -0.192 0.000 0.670 240 V HN 1.094 nan 8.190 nan 0.000 0.461 241 A N 0.508 123.219 122.820 -0.181 0.000 1.898 241 A HA -0.234 4.056 4.320 -0.049 0.000 0.216 241 A C 2.322 179.853 177.584 -0.088 0.000 1.181 241 A CA 2.000 53.958 52.037 -0.131 0.000 0.620 241 A CB -0.500 18.413 19.000 -0.145 0.000 0.819 241 A HN 0.454 nan 8.150 nan 0.000 0.442 242 R N -0.025 120.423 120.500 -0.086 0.000 2.081 242 R HA -0.085 4.226 4.340 -0.049 0.000 0.235 242 R C 2.267 178.537 176.300 -0.050 0.000 1.131 242 R CA 1.802 57.866 56.100 -0.059 0.000 0.960 242 R CB -0.580 29.687 30.300 -0.055 0.000 0.856 242 R HN 0.443 nan 8.270 nan 0.000 0.436 243 R N 0.466 120.929 120.500 -0.061 0.000 2.096 243 R HA -0.067 4.243 4.340 -0.049 0.000 0.235 243 R C 2.103 178.373 176.300 -0.050 0.000 1.127 243 R CA 1.566 57.634 56.100 -0.054 0.000 0.968 243 R CB -0.493 29.768 30.300 -0.065 0.000 0.861 243 R HN 0.368 nan 8.270 nan 0.000 0.440 244 L N 0.269 121.457 121.223 -0.058 0.000 2.056 244 L HA -0.159 4.151 4.340 -0.049 0.000 0.207 244 L C 2.519 179.381 176.870 -0.013 0.000 1.078 244 L CA 1.121 55.936 54.840 -0.042 0.000 0.749 244 L CB -0.324 41.710 42.059 -0.043 0.000 0.901 244 L HN 0.151 nan 8.230 nan 0.000 0.433 245 I N -0.611 119.951 120.570 -0.013 0.000 2.179 245 I HA -0.260 3.880 4.170 -0.049 0.000 0.242 245 I C 2.603 178.729 176.117 0.016 0.000 1.088 245 I CA 1.111 62.415 61.300 0.006 0.000 1.357 245 I CB -0.332 37.663 38.000 -0.009 0.000 1.051 245 I HN 0.249 nan 8.210 nan 0.000 0.409 246 E N 0.798 120.999 120.200 0.002 0.000 2.051 246 E HA -0.229 4.092 4.350 -0.049 0.000 0.192 246 E C 1.802 178.408 176.600 0.010 0.000 0.991 246 E CA 1.417 57.822 56.400 0.008 0.000 0.799 246 E CB -0.464 29.234 29.700 -0.004 0.000 0.748 246 E HN 0.468 nan 8.360 nan 0.000 0.449 247 D N 0.148 120.546 120.400 -0.003 0.000 2.133 247 D HA -0.124 4.486 4.640 -0.049 0.000 0.195 247 D C 1.929 178.233 176.300 0.006 0.000 0.997 247 D CA 1.707 55.703 54.000 -0.006 0.000 0.840 247 D CB -0.453 40.335 40.800 -0.021 0.000 0.947 247 D HN 0.140 nan 8.370 nan 0.000 0.452 248 T N -0.003 114.565 114.554 0.023 0.000 2.737 248 T HA -0.084 4.236 4.350 -0.049 0.000 0.265 248 T C 2.229 176.957 174.700 0.047 0.000 1.038 248 T CA 0.760 62.886 62.100 0.044 0.000 1.144 248 T CB -0.400 68.511 68.868 0.071 0.000 0.866 248 T HN -0.032 nan 8.240 nan 0.000 0.434 249 V N 1.733 121.686 119.914 0.066 0.000 2.332 249 V HA -0.089 4.001 4.120 -0.049 0.000 0.248 249 V C 1.845 177.956 176.094 0.028 0.000 1.055 249 V CA 1.173 63.532 62.300 0.099 0.000 1.038 249 V CB -1.173 30.726 31.823 0.126 0.000 0.651 249 V HN 0.583 nan 8.190 nan 0.000 0.450 253 R N 1.799 122.053 120.500 -0.410 0.000 2.115 253 R HA 0.089 4.400 4.340 -0.049 0.000 0.226 253 R C 2.026 178.250 176.300 -0.126 0.000 1.100 253 R CA 1.550 57.521 56.100 -0.215 0.000 0.980 253 R CB -0.133 30.145 30.300 -0.036 0.000 0.875 253 R HN 0.551 nan 8.270 nan 0.000 0.445 254 A N -0.177 122.560 122.820 -0.137 0.000 2.119 254 A HA -0.102 4.188 4.320 -0.049 0.000 0.216 254 A C 1.787 179.267 177.584 -0.173 0.000 1.152 254 A CA 1.052 53.018 52.037 -0.118 0.000 0.708 254 A CB -0.116 18.828 19.000 -0.095 0.000 0.805 254 A HN 0.446 nan 8.150 nan 0.000 0.460 255 E N -1.746 118.283 120.200 -0.286 0.000 2.132 255 E HA -0.011 4.310 4.350 -0.049 0.000 0.193 255 E C 0.739 177.055 176.600 -0.474 0.000 0.951 255 E CA 0.381 56.502 56.400 -0.465 0.000 0.843 255 E CB 0.022 29.262 29.700 -0.766 0.000 0.807 255 E HN 0.619 nan 8.360 nan 0.000 0.467 256 Y N 0.577 120.807 120.300 -0.117 0.000 2.468 256 Y HA 0.351 4.871 4.550 -0.049 0.000 0.268 256 Y C 0.407 176.311 175.900 0.007 0.000 1.177 256 Y CA 0.027 58.098 58.100 -0.049 0.000 1.265 256 Y CB 0.526 38.967 38.460 -0.033 0.000 1.103 256 Y HN 0.072 nan 8.280 nan 0.000 0.522 257 E N 0.000 120.240 120.200 0.066 0.000 2.725 257 E HA 0.000 4.320 4.350 -0.049 0.000 0.291 257 E CA 0.000 56.449 56.400 0.081 0.000 0.976 257 E CB 0.000 29.788 29.700 0.146 0.000 0.812 257 E HN 0.000 nan 8.360 nan 0.000 0.440