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 2w17_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEXTYGVVYK ARNKLTGEVV ALKKIRLDXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTEXKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAX DATA SEQUENCE XXXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.131 0.000 0.988 1 M CB 0.000 32.300 32.600 -0.500 0.000 1.302 2 E N 0.792 120.977 120.200 -0.024 0.000 2.338 2 E HA -0.144 4.210 4.350 0.007 0.000 0.197 2 E C 0.768 177.319 176.600 -0.082 0.000 1.007 2 E CA 1.526 57.901 56.400 -0.042 0.000 0.849 2 E CB -0.535 29.140 29.700 -0.040 0.000 0.774 2 E HN 0.831 nan 8.360 nan 0.000 0.506 3 N N 0.044 118.657 118.700 -0.144 0.000 2.461 3 N HA 0.046 4.790 4.740 0.007 0.000 0.188 3 N C -0.612 174.547 175.510 -0.585 0.000 1.134 3 N CA 0.378 53.206 53.050 -0.371 0.000 0.878 3 N CB 0.043 38.224 38.487 -0.510 0.000 0.972 3 N HN 0.107 nan 8.380 nan 0.000 0.456 4 F N 0.473 120.355 119.950 -0.113 0.000 2.520 4 F HA 0.305 4.836 4.527 0.007 0.000 0.322 4 F C 0.387 176.122 175.800 -0.108 0.000 1.103 4 F CA -0.953 56.980 58.000 -0.111 0.000 0.926 4 F CB 1.978 40.893 39.000 -0.142 0.000 1.154 4 F HN -0.261 nan 8.300 nan 0.000 0.453 5 Q N 4.183 124.037 119.800 0.091 0.000 2.368 5 Q HA 0.280 4.624 4.340 0.007 0.000 0.263 5 Q C -0.921 175.094 176.000 0.025 0.000 1.009 5 Q CA -0.789 55.028 55.803 0.024 0.000 0.818 5 Q CB 1.038 29.773 28.738 -0.005 0.000 1.239 5 Q HN 0.599 nan 8.270 nan 0.000 0.464 6 K N 2.689 123.081 120.400 -0.013 0.000 2.436 6 K HA 0.016 4.340 4.320 0.007 0.000 0.282 6 K C 0.619 177.236 176.600 0.027 0.000 1.044 6 K CA -0.239 56.041 56.287 -0.012 0.000 1.028 6 K CB 1.016 33.450 32.500 -0.109 0.000 0.919 6 K HN 0.477 nan 8.250 nan 0.000 0.474 7 V N 2.816 122.756 119.914 0.042 0.000 2.374 7 V HA -0.083 4.041 4.120 0.007 0.000 0.241 7 V C 0.499 176.629 176.094 0.061 0.000 1.034 7 V CA 1.130 63.442 62.300 0.021 0.000 1.037 7 V CB -0.344 31.454 31.823 -0.042 0.000 0.682 7 V HN 0.952 nan 8.190 nan 0.000 0.463 8 E N -0.515 119.753 120.200 0.113 0.000 2.388 8 E HA 0.260 4.614 4.350 0.007 0.000 0.282 8 E C -1.156 175.522 176.600 0.130 0.000 1.026 8 E CA -0.806 55.666 56.400 0.121 0.000 0.820 8 E CB 1.450 31.183 29.700 0.055 0.000 1.226 8 E HN 0.074 nan 8.360 nan 0.000 0.432 9 K N 2.973 123.384 120.400 0.019 0.000 2.322 9 K HA 0.256 4.580 4.320 0.007 0.000 0.283 9 K C 0.756 177.266 176.600 -0.150 0.000 1.042 9 K CA -0.156 55.950 56.287 -0.301 0.000 0.958 9 K CB 0.474 32.748 32.500 -0.375 0.000 0.984 9 K HN 0.630 nan 8.250 nan 0.000 0.473 10 I N 0.083 120.563 120.570 -0.150 0.000 4.240 10 I HA 0.407 4.581 4.170 0.007 0.000 0.331 10 I C 0.339 176.410 176.117 -0.077 0.000 1.381 10 I CA -0.547 60.722 61.300 -0.050 0.000 1.136 10 I CB 1.051 39.082 38.000 0.052 0.000 1.137 10 I HN 0.571 nan 8.210 nan 0.000 0.411 11 G N 0.872 109.591 108.800 -0.134 0.000 2.556 11 G HA2 0.570 4.534 3.960 0.007 0.000 0.294 11 G HA3 0.570 4.534 3.960 0.007 0.000 0.294 11 G C -1.606 173.216 174.900 -0.130 0.000 1.516 11 G CA 0.272 45.307 45.100 -0.108 0.000 0.824 11 G HN 0.359 nan 8.290 nan 0.000 0.535 15 Y N 1.854 122.153 120.300 -0.002 0.000 2.841 15 Y HA 0.651 5.205 4.550 0.007 0.000 0.329 15 Y C 1.073 176.974 175.900 0.001 0.000 1.062 15 Y CA -0.795 57.304 58.100 -0.001 0.000 1.281 15 Y CB 0.121 38.582 38.460 0.001 0.000 1.147 15 Y HN 2.073 nan 8.280 nan 0.000 0.521 16 G N 0.331 109.131 108.800 -0.001 0.000 2.576 16 G HA2 0.289 4.253 3.960 0.007 0.000 0.686 16 G HA3 0.289 4.253 3.960 0.007 0.000 0.686 16 G C -1.057 173.853 174.900 0.016 0.000 1.242 16 G CA -0.432 44.673 45.100 0.008 0.000 0.819 16 G HN 1.371 nan 8.290 nan 0.000 0.655 17 V N 0.508 120.449 119.914 0.044 0.000 2.617 17 V HA 0.729 4.853 4.120 0.007 0.000 0.298 17 V C 0.637 176.767 176.094 0.059 0.000 1.048 17 V CA -0.787 61.526 62.300 0.022 0.000 0.964 17 V CB 1.736 33.594 31.823 0.058 0.000 1.004 17 V HN 0.975 nan 8.190 nan 0.000 0.466 18 V N 3.922 123.799 119.914 -0.062 0.000 2.448 18 V HA 0.501 4.625 4.120 0.007 0.000 0.295 18 V C -1.170 174.856 176.094 -0.113 0.000 1.025 18 V CA -0.675 61.634 62.300 0.014 0.000 0.859 18 V CB 1.319 33.148 31.823 0.011 0.000 0.988 18 V HN 0.733 nan 8.190 nan 0.000 0.431 19 Y N 2.369 122.713 120.300 0.074 0.000 2.393 19 Y HA 0.474 5.027 4.550 0.006 0.000 0.341 19 Y C 0.343 176.280 175.900 0.062 0.000 0.988 19 Y CA -0.878 57.256 58.100 0.058 0.000 1.078 19 Y CB 1.807 40.290 38.460 0.038 0.000 1.203 19 Y HN 0.525 nan 8.280 nan 0.000 0.453 20 K N 2.215 122.718 120.400 0.173 0.000 2.350 20 K HA 0.685 5.010 4.320 0.007 0.000 0.279 20 K C -0.968 175.643 176.600 0.018 0.000 1.027 20 K CA -0.016 56.273 56.287 0.003 0.000 0.969 20 K CB 0.305 32.683 32.500 -0.203 0.000 0.954 20 K HN 0.822 nan 8.250 nan 0.000 0.474 21 A N 4.459 127.263 122.820 -0.028 0.000 2.594 21 A HA 0.513 4.837 4.320 0.007 0.000 0.295 21 A C -1.362 176.253 177.584 0.053 0.000 1.071 21 A CA -0.955 51.103 52.037 0.035 0.000 0.685 21 A CB 1.369 20.409 19.000 0.066 0.000 1.285 21 A HN 0.805 nan 8.150 nan 0.000 0.405 22 R N 1.694 122.239 120.500 0.076 0.000 2.387 22 R HA 0.302 4.646 4.340 0.007 0.000 0.314 22 R C -0.609 175.734 176.300 0.071 0.000 0.958 22 R CA -0.915 55.218 56.100 0.056 0.000 0.846 22 R CB 1.423 31.718 30.300 -0.008 0.000 1.147 22 R HN 0.742 nan 8.270 nan 0.000 0.447 23 N N 2.914 121.628 118.700 0.022 0.000 2.429 23 N HA -0.059 4.685 4.740 0.007 0.000 0.271 23 N C 0.429 175.811 175.510 -0.214 0.000 1.272 23 N CA 0.509 53.399 53.050 -0.266 0.000 0.921 23 N CB 0.791 39.136 38.487 -0.238 0.000 1.128 23 N HN 0.507 nan 8.380 nan 0.000 0.481 24 K N 2.773 123.023 120.400 -0.249 0.000 2.160 24 K HA -0.139 4.186 4.320 0.007 0.000 0.206 24 K C 1.445 177.964 176.600 -0.136 0.000 1.047 24 K CA 1.354 57.548 56.287 -0.156 0.000 0.930 24 K CB 0.167 32.577 32.500 -0.150 0.000 0.720 24 K HN 0.531 nan 8.250 nan 0.000 0.450 25 L N -0.733 120.388 121.223 -0.170 0.000 2.062 25 L HA -0.066 4.278 4.340 0.007 0.000 0.202 25 L C 2.432 179.244 176.870 -0.096 0.000 1.079 25 L CA 1.409 56.173 54.840 -0.126 0.000 0.755 25 L CB -0.810 41.166 42.059 -0.139 0.000 0.913 25 L HN 0.157 nan 8.230 nan 0.000 0.445 26 T N -2.658 111.833 114.554 -0.105 0.000 3.107 26 T HA 0.249 4.603 4.350 0.007 0.000 0.249 26 T C 1.506 176.179 174.700 -0.046 0.000 1.096 26 T CA 0.329 62.389 62.100 -0.066 0.000 1.012 26 T CB 0.149 68.982 68.868 -0.059 0.000 0.977 26 T HN 0.536 nan 8.240 nan 0.000 0.527 27 G N 1.442 110.211 108.800 -0.052 0.000 2.205 27 G HA2 -0.347 3.617 3.960 0.007 0.000 0.269 27 G HA3 -0.347 3.617 3.960 0.007 0.000 0.269 27 G C -0.101 174.792 174.900 -0.013 0.000 0.977 27 G CA 0.544 45.625 45.100 -0.032 0.000 0.652 27 G HN 0.837 nan 8.290 nan 0.000 0.539 28 E N 0.201 120.398 120.200 -0.005 0.000 2.417 28 E HA 0.349 4.703 4.350 0.007 0.000 0.261 28 E C 0.353 176.980 176.600 0.046 0.000 1.000 28 E CA -0.409 56.009 56.400 0.030 0.000 0.919 28 E CB 0.511 30.237 29.700 0.043 0.000 0.955 28 E HN 0.118 nan 8.360 nan 0.000 0.455 29 V N 6.001 125.935 119.914 0.034 0.000 2.465 29 V HA 0.332 4.456 4.120 0.007 0.000 0.279 29 V C 0.116 176.237 176.094 0.044 0.000 1.045 29 V CA -0.253 62.034 62.300 -0.022 0.000 0.938 29 V CB 1.053 32.803 31.823 -0.121 0.000 0.986 29 V HN 0.570 nan 8.190 nan 0.000 0.467 30 V N 2.232 122.170 119.914 0.040 0.000 3.159 30 V HA 1.003 5.127 4.120 0.007 0.000 0.308 30 V C -0.295 175.914 176.094 0.191 0.000 1.190 30 V CA -1.026 61.371 62.300 0.162 0.000 1.037 30 V CB 1.957 33.877 31.823 0.162 0.000 1.060 30 V HN 1.022 nan 8.190 nan 0.000 0.437 31 A N 2.400 125.412 122.820 0.320 0.000 2.274 31 A HA 0.846 5.170 4.320 0.007 0.000 0.309 31 A C -0.879 176.841 177.584 0.226 0.000 1.226 31 A CA -0.452 51.779 52.037 0.323 0.000 0.853 31 A CB 0.874 20.073 19.000 0.331 0.000 1.146 31 A HN 1.428 nan 8.150 nan 0.000 0.518 32 L N 2.500 123.825 121.223 0.170 0.000 2.345 32 L HA 0.447 4.791 4.340 0.007 0.000 0.274 32 L C -0.121 176.879 176.870 0.217 0.000 0.999 32 L CA -0.124 54.761 54.840 0.075 0.000 0.849 32 L CB 1.198 43.201 42.059 -0.093 0.000 1.220 32 L HN 0.682 nan 8.230 nan 0.000 0.422 33 K N 4.661 125.199 120.400 0.230 0.000 2.234 33 K HA 0.296 4.620 4.320 0.007 0.000 0.277 33 K C -0.579 176.125 176.600 0.174 0.000 1.038 33 K CA -0.598 55.827 56.287 0.229 0.000 0.888 33 K CB 0.768 33.438 32.500 0.283 0.000 1.091 33 K HN 0.582 nan 8.250 nan 0.000 0.467 34 K N 6.513 126.999 120.400 0.143 0.000 2.264 34 K HA 0.222 4.546 4.320 0.007 0.000 0.277 34 K C -0.733 175.803 176.600 -0.107 0.000 1.067 34 K CA -0.441 55.797 56.287 -0.082 0.000 0.900 34 K CB 0.482 33.017 32.500 0.057 0.000 1.124 34 K HN 0.528 nan 8.250 nan 0.000 0.469 35 I N 3.121 123.577 120.570 -0.191 0.000 2.577 35 I HA 0.163 4.337 4.170 0.007 0.000 0.300 35 I C 1.097 177.154 176.117 -0.100 0.000 0.990 35 I CA -0.425 60.814 61.300 -0.102 0.000 1.283 35 I CB 1.349 39.295 38.000 -0.090 0.000 1.411 35 I HN 0.714 nan 8.210 nan 0.000 0.515 36 R N 7.317 127.785 120.500 -0.054 0.000 3.892 36 R HA 0.024 4.368 4.340 0.007 0.000 0.229 36 R C 0.199 176.471 176.300 -0.047 0.000 1.090 36 R CA 0.282 56.359 56.100 -0.040 0.000 0.947 36 R CB -2.564 27.723 30.300 -0.022 0.000 1.041 36 R HN 0.569 nan 8.270 nan 0.000 0.437 37 L N -1.649 119.540 121.223 -0.056 0.000 2.515 37 L HA 0.340 4.684 4.340 0.007 0.000 0.313 37 L C 0.722 177.576 176.870 -0.027 0.000 1.316 37 L CA 0.850 55.661 54.840 -0.048 0.000 0.833 37 L CB -0.244 41.791 42.059 -0.040 0.000 1.055 37 L HN 0.791 nan 8.230 nan 0.000 0.577 45 P HA 0.232 nan 4.420 nan 0.000 0.264 45 P C 1.033 178.339 177.300 0.010 0.000 1.193 45 P CA 0.101 63.204 63.100 0.005 0.000 0.763 45 P CB 0.755 32.452 31.700 -0.004 0.000 0.810 46 S N 1.048 116.765 115.700 0.028 0.000 2.400 46 S HA -0.221 4.253 4.470 0.007 0.000 0.232 46 S C 1.725 176.336 174.600 0.018 0.000 1.025 46 S CA 1.758 59.979 58.200 0.035 0.000 0.993 46 S CB -1.429 61.792 63.200 0.034 0.000 0.808 46 S HN 0.710 nan 8.310 nan 0.000 0.478 47 T N 0.868 115.428 114.554 0.009 0.000 2.821 47 T HA 0.138 4.493 4.350 0.007 0.000 0.267 47 T C 1.986 176.684 174.700 -0.004 0.000 1.046 47 T CA 0.956 63.059 62.100 0.005 0.000 1.139 47 T CB -0.746 68.126 68.868 0.006 0.000 0.871 47 T HN 0.488 nan 8.240 nan 0.000 0.454 48 A N 1.563 124.375 122.820 -0.013 0.000 2.019 48 A HA 0.112 4.436 4.320 0.007 0.000 0.219 48 A C 2.356 179.915 177.584 -0.043 0.000 1.164 48 A CA 1.042 53.062 52.037 -0.028 0.000 0.644 48 A CB -0.660 18.315 19.000 -0.042 0.000 0.805 48 A HN 0.494 nan 8.150 nan 0.000 0.449 49 I N -0.255 120.290 120.570 -0.042 0.000 2.286 49 I HA -0.159 4.015 4.170 0.007 0.000 0.245 49 I C 2.451 178.561 176.117 -0.012 0.000 1.104 49 I CA 1.328 62.605 61.300 -0.038 0.000 1.397 49 I CB -1.211 36.797 38.000 0.014 0.000 1.072 49 I HN 0.366 nan 8.210 nan 0.000 0.417 50 R N 0.358 120.856 120.500 -0.002 0.000 2.148 50 R HA -0.146 4.198 4.340 0.007 0.000 0.223 50 R C 2.063 178.357 176.300 -0.010 0.000 1.088 50 R CA 0.725 56.824 56.100 -0.001 0.000 0.985 50 R CB -0.135 30.167 30.300 0.004 0.000 0.880 50 R HN 0.253 nan 8.270 nan 0.000 0.451 51 E N 0.953 121.146 120.200 -0.011 0.000 2.107 51 E HA -0.115 4.239 4.350 0.007 0.000 0.191 51 E C 1.408 177.995 176.600 -0.022 0.000 0.982 51 E CA 0.945 57.338 56.400 -0.012 0.000 0.809 51 E CB 0.087 29.785 29.700 -0.005 0.000 0.756 51 E HN 0.089 nan 8.360 nan 0.000 0.459 52 I N 0.012 120.564 120.570 -0.029 0.000 2.500 52 I HA -0.101 4.073 4.170 0.007 0.000 0.252 52 I C 2.041 178.131 176.117 -0.045 0.000 1.142 52 I CA 0.835 62.111 61.300 -0.039 0.000 1.451 52 I CB -0.276 37.694 38.000 -0.049 0.000 1.093 52 I HN -0.028 nan 8.210 nan 0.000 0.430 53 S N 0.194 115.874 115.700 -0.033 0.000 2.423 53 S HA -0.048 4.426 4.470 0.007 0.000 0.231 53 S C 1.993 176.572 174.600 -0.035 0.000 1.014 53 S CA 0.937 59.120 58.200 -0.029 0.000 0.965 53 S CB -0.284 62.908 63.200 -0.013 0.000 0.785 53 S HN 0.371 nan 8.310 nan 0.000 0.495 54 L N 0.701 121.901 121.223 -0.038 0.000 2.109 54 L HA 0.042 4.386 4.340 0.007 0.000 0.207 54 L C 2.160 178.988 176.870 -0.070 0.000 1.086 54 L CA 0.790 55.601 54.840 -0.048 0.000 0.760 54 L CB -0.357 41.679 42.059 -0.039 0.000 0.910 54 L HN 0.298 nan 8.230 nan 0.000 0.437 55 L N -0.100 121.078 121.223 -0.076 0.000 2.201 55 L HA -0.211 4.133 4.340 0.007 0.000 0.212 55 L C 2.526 179.341 176.870 -0.091 0.000 1.105 55 L CA 1.243 56.016 54.840 -0.112 0.000 0.775 55 L CB -0.302 41.689 42.059 -0.114 0.000 0.913 55 L HN 0.293 nan 8.230 nan 0.000 0.440 56 K N -0.312 120.046 120.400 -0.069 0.000 2.288 56 K HA -0.121 4.203 4.320 0.007 0.000 0.201 56 K C 1.676 178.253 176.600 -0.038 0.000 1.048 56 K CA 0.912 57.165 56.287 -0.057 0.000 0.956 56 K CB 0.278 32.745 32.500 -0.055 0.000 0.746 56 K HN 0.167 nan 8.250 nan 0.000 0.461 57 E N 0.063 120.237 120.200 -0.043 0.000 2.478 57 E HA -0.025 4.329 4.350 0.007 0.000 0.194 57 E C 0.194 176.785 176.600 -0.015 0.000 1.045 57 E CA 0.018 56.398 56.400 -0.033 0.000 0.868 57 E CB 0.072 29.742 29.700 -0.050 0.000 0.885 57 E HN 0.175 nan 8.360 nan 0.000 0.505 58 L N 2.664 123.879 121.223 -0.013 0.000 2.422 58 L HA 0.316 4.660 4.340 0.007 0.000 0.256 58 L C -0.843 176.133 176.870 0.176 0.000 1.202 58 L CA 0.046 54.940 54.840 0.089 0.000 1.119 58 L CB -0.628 41.417 42.059 -0.024 0.000 1.383 58 L HN -0.052 nan 8.230 nan 0.000 0.411 59 N N 2.577 121.371 118.700 0.156 0.000 2.408 59 N HA 0.446 5.191 4.740 0.007 0.000 0.280 59 N C -1.152 174.233 175.510 -0.208 0.000 1.002 59 N CA -0.655 52.398 53.050 0.004 0.000 0.907 59 N CB 0.818 39.298 38.487 -0.012 0.000 1.161 59 N HN 0.424 nan 8.380 nan 0.000 0.488 60 H N 1.979 120.854 119.070 -0.324 0.000 3.079 60 H HA 0.181 4.741 4.556 0.007 0.000 0.356 60 H C -2.264 172.936 175.328 -0.214 0.000 1.221 60 H CA -1.591 54.177 56.048 -0.466 0.000 1.185 60 H CB 2.534 31.874 29.762 -0.703 0.000 1.882 60 H HN 0.382 nan 8.280 nan 0.000 0.543 61 P HA -0.055 nan 4.420 nan 0.000 0.225 61 P C -0.004 177.265 177.300 -0.051 0.000 1.148 61 P CA 1.075 64.024 63.100 -0.252 0.000 0.779 61 P CB 0.350 31.858 31.700 -0.321 0.000 0.780 62 N N -0.809 117.992 118.700 0.169 0.000 2.238 62 N HA 0.230 4.974 4.740 0.007 0.000 0.222 62 N C 0.056 175.664 175.510 0.163 0.000 1.133 62 N CA -0.108 53.045 53.050 0.172 0.000 0.854 62 N CB 0.301 38.899 38.487 0.184 0.000 1.041 62 N HN 0.153 nan 8.380 nan 0.000 0.510 63 I N 1.017 121.693 120.570 0.175 0.000 2.436 63 I HA 0.252 4.426 4.170 0.007 0.000 0.289 63 I C -0.164 176.027 176.117 0.122 0.000 1.010 63 I CA -1.175 60.239 61.300 0.191 0.000 1.098 63 I CB 2.128 40.253 38.000 0.208 0.000 1.266 63 I HN -0.228 nan 8.210 nan 0.000 0.434 64 V N 6.131 126.114 119.914 0.115 0.000 2.557 64 V HA -0.065 4.059 4.120 0.007 0.000 0.301 64 V C 0.701 176.905 176.094 0.183 0.000 1.026 64 V CA -0.026 62.325 62.300 0.084 0.000 1.137 64 V CB 0.226 32.031 31.823 -0.031 0.000 0.917 64 V HN 0.673 nan 8.190 nan 0.000 0.484 65 K N 4.592 125.094 120.400 0.169 0.000 2.378 65 K HA 0.174 4.498 4.320 0.007 0.000 0.288 65 K C -0.383 176.360 176.600 0.237 0.000 1.057 65 K CA -0.713 55.668 56.287 0.156 0.000 0.971 65 K CB 0.426 32.976 32.500 0.084 0.000 0.975 65 K HN 0.532 nan 8.250 nan 0.000 0.475 66 L N 6.948 128.259 121.223 0.146 0.000 2.407 66 L HA 0.079 4.423 4.340 0.007 0.000 0.282 66 L C 0.423 177.218 176.870 -0.126 0.000 1.110 66 L CA 0.502 55.248 54.840 -0.157 0.000 0.863 66 L CB 0.232 42.176 42.059 -0.191 0.000 1.207 66 L HN 0.833 nan 8.230 nan 0.000 0.454 67 L N 3.180 124.324 121.223 -0.131 0.000 2.095 67 L HA 0.155 4.500 4.340 0.007 0.000 0.204 67 L C 0.363 177.195 176.870 -0.064 0.000 1.080 67 L CA 0.831 55.640 54.840 -0.052 0.000 0.759 67 L CB -0.108 41.952 42.059 0.003 0.000 0.914 67 L HN 0.620 nan 8.230 nan 0.000 0.439 68 D N -1.850 118.480 120.400 -0.116 0.000 2.609 68 D HA 0.411 5.055 4.640 0.007 0.000 0.239 68 D C -1.367 174.859 176.300 -0.122 0.000 1.229 68 D CA -0.235 53.721 54.000 -0.073 0.000 0.808 68 D CB 3.538 44.343 40.800 0.009 0.000 1.448 68 D HN -0.375 nan 8.370 nan 0.000 0.433 69 V N 1.868 121.745 119.914 -0.061 0.000 2.443 69 V HA 0.411 4.535 4.120 0.007 0.000 0.293 69 V C 0.016 176.129 176.094 0.032 0.000 1.021 69 V CA -0.603 61.670 62.300 -0.045 0.000 0.848 69 V CB 1.591 33.384 31.823 -0.049 0.000 0.998 69 V HN 0.405 nan 8.190 nan 0.000 0.424 70 I N 4.704 125.319 120.570 0.075 0.000 2.361 70 I HA 0.278 4.452 4.170 0.007 0.000 0.282 70 I C -0.059 176.183 176.117 0.209 0.000 1.075 70 I CA -0.473 60.912 61.300 0.142 0.000 1.205 70 I CB 0.359 38.451 38.000 0.153 0.000 1.406 70 I HN 0.613 nan 8.210 nan 0.000 0.481 71 H N 6.150 125.256 119.070 0.060 0.000 3.067 71 H HA 0.288 4.848 4.556 0.007 0.000 0.265 71 H C -0.437 174.927 175.328 0.060 0.000 1.234 71 H CA -0.257 55.819 56.048 0.047 0.000 1.452 71 H CB 0.082 29.856 29.762 0.021 0.000 1.527 71 H HN 0.604 nan 8.280 nan 0.000 0.486 72 T N 3.200 117.953 114.554 0.333 0.000 4.111 72 T HA 0.352 4.706 4.350 0.007 0.000 0.346 72 T C -0.850 173.978 174.700 0.214 0.000 0.893 72 T CA -1.066 61.150 62.100 0.194 0.000 1.011 72 T CB 1.340 70.284 68.868 0.128 0.000 1.094 72 T HN 0.378 nan 8.240 nan 0.000 0.467 76 L N 1.436 122.471 121.223 -0.312 0.000 2.356 76 L HA 0.880 5.224 4.340 0.007 0.000 0.277 76 L C -1.211 175.427 176.870 -0.388 0.000 0.996 76 L CA -0.892 53.801 54.840 -0.244 0.000 0.822 76 L CB 1.261 43.176 42.059 -0.239 0.000 1.256 76 L HN 0.496 nan 8.230 nan 0.000 0.413 77 Y N 4.762 125.033 120.300 -0.048 0.000 2.446 77 Y HA 0.705 5.259 4.550 0.006 0.000 0.338 77 Y C -0.554 175.277 175.900 -0.115 0.000 1.055 77 Y CA -0.775 57.281 58.100 -0.074 0.000 1.101 77 Y CB 1.855 40.252 38.460 -0.105 0.000 1.221 77 Y HN 0.378 nan 8.280 nan 0.000 0.460 78 L N 3.349 124.581 121.223 0.015 0.000 2.381 78 L HA 0.619 4.963 4.340 0.007 0.000 0.274 78 L C -1.223 175.488 176.870 -0.265 0.000 0.988 78 L CA -1.099 53.624 54.840 -0.194 0.000 0.824 78 L CB 1.677 43.593 42.059 -0.239 0.000 1.263 78 L HN 0.299 nan 8.230 nan 0.000 0.410 79 V N 3.220 122.917 119.914 -0.363 0.000 2.350 79 V HA 0.439 4.563 4.120 0.007 0.000 0.276 79 V C -0.348 175.557 176.094 -0.314 0.000 1.028 79 V CA -0.243 61.896 62.300 -0.269 0.000 0.860 79 V CB 1.051 32.752 31.823 -0.204 0.000 0.990 79 V HN 0.400 nan 8.190 nan 0.000 0.453 80 F N 1.520 121.483 119.950 0.021 0.000 2.507 80 F HA 0.411 4.942 4.527 0.007 0.000 0.327 80 F C 0.772 176.615 175.800 0.071 0.000 1.068 80 F CA -0.833 57.191 58.000 0.040 0.000 0.965 80 F CB 1.292 40.314 39.000 0.037 0.000 1.192 80 F HN 0.537 nan 8.300 nan 0.000 0.476 81 E N 2.176 122.534 120.200 0.264 0.000 2.829 81 E HA -0.176 4.178 4.350 0.007 0.000 0.264 81 E C -1.159 175.571 176.600 0.216 0.000 0.922 81 E CA 0.028 56.549 56.400 0.202 0.000 0.960 81 E CB 0.328 30.115 29.700 0.146 0.000 0.918 81 E HN 0.453 nan 8.360 nan 0.000 0.497 82 F N 5.229 125.213 119.950 0.056 0.000 2.410 82 F HA 0.360 4.891 4.527 0.006 0.000 0.348 82 F C -0.978 174.799 175.800 -0.038 0.000 1.106 82 F CA -0.515 57.477 58.000 -0.014 0.000 1.163 82 F CB 0.505 39.465 39.000 -0.066 0.000 1.129 82 F HN 0.369 nan 8.300 nan 0.000 0.516 83 L N 5.857 126.565 121.223 -0.858 0.000 2.354 83 L HA 0.322 4.666 4.340 0.007 0.000 0.269 83 L C 0.221 176.470 176.870 -1.035 0.000 1.005 83 L CA -0.425 54.033 54.840 -0.638 0.000 0.819 83 L CB 1.859 43.722 42.059 -0.325 0.000 1.311 83 L HN 0.612 nan 8.230 nan 0.000 0.423 84 H N -0.360 118.422 119.070 -0.480 0.000 2.551 84 H HA 0.264 4.824 4.556 0.007 0.000 0.266 84 H C -0.165 175.064 175.328 -0.166 0.000 0.964 84 H CA 0.417 56.314 56.048 -0.253 0.000 1.180 84 H CB 0.458 30.221 29.762 0.002 0.000 1.408 84 H HN 0.463 nan 8.280 nan 0.000 0.563 85 Q N 0.762 120.496 119.800 -0.109 0.000 2.426 85 Q HA 0.166 4.510 4.340 0.007 0.000 0.278 85 Q C -1.625 174.307 176.000 -0.113 0.000 1.007 85 Q CA -1.028 54.733 55.803 -0.069 0.000 0.850 85 Q CB 1.882 30.611 28.738 -0.015 0.000 1.427 85 Q HN 0.271 nan 8.270 nan 0.000 0.391 86 D N 1.459 121.814 120.400 -0.076 0.000 2.388 86 D HA 0.091 4.735 4.640 0.007 0.000 0.254 86 D C 0.678 176.960 176.300 -0.029 0.000 1.111 86 D CA -0.604 53.345 54.000 -0.085 0.000 0.993 86 D CB 0.849 41.597 40.800 -0.087 0.000 1.118 86 D HN 0.490 nan 8.370 nan 0.000 0.502 87 L N 0.181 121.374 121.223 -0.049 0.000 2.141 87 L HA -0.064 4.280 4.340 0.007 0.000 0.209 87 L C 1.998 178.926 176.870 0.096 0.000 1.094 87 L CA 1.772 56.630 54.840 0.030 0.000 0.763 87 L CB -0.919 41.115 42.059 -0.043 0.000 0.908 87 L HN 0.518 nan 8.230 nan 0.000 0.437 88 K N 0.580 120.999 120.400 0.030 0.000 2.009 88 K HA -0.259 4.065 4.320 0.007 0.000 0.210 88 K C 2.257 178.894 176.600 0.061 0.000 1.049 88 K CA 2.195 58.505 56.287 0.037 0.000 0.929 88 K CB -0.473 32.025 32.500 -0.002 0.000 0.714 88 K HN 0.332 nan 8.250 nan 0.000 0.440 89 K N -0.892 119.546 120.400 0.064 0.000 2.103 89 K HA -0.169 4.155 4.320 0.007 0.000 0.207 89 K C 2.172 178.852 176.600 0.134 0.000 1.048 89 K CA 1.635 57.970 56.287 0.080 0.000 0.930 89 K CB -0.369 32.173 32.500 0.071 0.000 0.716 89 K HN 0.264 nan 8.250 nan 0.000 0.444 90 F N 0.923 120.884 119.950 0.018 0.000 2.146 90 F HA -0.148 4.383 4.527 0.006 0.000 0.298 90 F C 2.072 177.907 175.800 0.058 0.000 1.096 90 F CA 1.287 59.313 58.000 0.043 0.000 1.275 90 F CB 0.008 39.043 39.000 0.059 0.000 1.008 90 F HN -0.012 nan 8.300 nan 0.000 0.480 91 M N 0.164 119.765 119.600 0.002 0.000 2.108 91 M HA -0.248 4.237 4.480 0.007 0.000 0.261 91 M C 1.676 177.929 176.300 -0.079 0.000 1.066 91 M CA 1.836 57.094 55.300 -0.070 0.000 1.107 91 M CB -0.517 32.105 32.600 0.037 0.000 1.356 91 M HN 0.075 nan 8.290 nan 0.000 0.406 92 D N 0.378 120.764 120.400 -0.023 0.000 2.144 92 D HA -0.065 4.579 4.640 0.007 0.000 0.200 92 D C 1.914 178.191 176.300 -0.038 0.000 0.978 92 D CA 1.525 55.517 54.000 -0.014 0.000 0.833 92 D CB -0.192 40.617 40.800 0.015 0.000 0.961 92 D HN 0.347 nan 8.370 nan 0.000 0.470 93 A N 0.159 122.950 122.820 -0.048 0.000 2.121 93 A HA -0.030 4.294 4.320 0.007 0.000 0.218 93 A C 2.105 179.616 177.584 -0.123 0.000 1.154 93 A CA 0.959 52.966 52.037 -0.050 0.000 0.679 93 A CB 0.013 19.018 19.000 0.010 0.000 0.795 93 A HN 0.072 nan 8.150 nan 0.000 0.458 94 S N -1.000 114.564 115.700 -0.226 0.000 2.539 94 S HA 0.358 4.832 4.470 0.007 0.000 0.221 94 S C 1.566 176.080 174.600 -0.144 0.000 0.987 94 S CA 0.283 58.330 58.200 -0.255 0.000 0.929 94 S CB 0.341 63.246 63.200 -0.493 0.000 0.832 94 S HN 0.690 nan 8.310 nan 0.000 0.492 95 A N 0.912 123.673 122.820 -0.098 0.000 2.248 95 A HA 0.130 4.454 4.320 0.007 0.000 0.210 95 A C 1.503 179.057 177.584 -0.050 0.000 1.174 95 A CA 0.835 52.835 52.037 -0.063 0.000 0.750 95 A CB -0.484 18.492 19.000 -0.040 0.000 0.780 95 A HN 0.463 nan 8.150 nan 0.000 0.478 96 L N -1.791 119.401 121.223 -0.051 0.000 2.262 96 L HA 0.118 4.463 4.340 0.007 0.000 0.197 96 L C 2.174 179.022 176.870 -0.037 0.000 1.073 96 L CA 1.656 56.473 54.840 -0.037 0.000 0.800 96 L CB -0.925 41.115 42.059 -0.031 0.000 0.987 96 L HN 0.280 nan 8.230 nan 0.000 0.470 97 T N -3.017 111.511 114.554 -0.043 0.000 3.010 97 T HA 0.600 4.954 4.350 0.007 0.000 0.257 97 T C 0.896 175.570 174.700 -0.043 0.000 1.020 97 T CA 0.132 62.209 62.100 -0.038 0.000 0.938 97 T CB 0.150 68.999 68.868 -0.033 0.000 1.049 97 T HN 0.558 nan 8.240 nan 0.000 0.522 98 G N 1.668 110.432 108.800 -0.059 0.000 2.733 98 G HA2 -0.086 3.879 3.960 0.007 0.000 0.686 98 G HA3 -0.086 3.879 3.960 0.007 0.000 0.686 98 G C -0.574 174.287 174.900 -0.065 0.000 1.373 98 G CA -0.772 44.292 45.100 -0.061 0.000 0.838 98 G HN 0.594 nan 8.290 nan 0.000 0.588 99 I N 2.436 122.969 120.570 -0.062 0.000 2.618 99 I HA 0.177 4.351 4.170 0.007 0.000 0.284 99 I C -1.402 174.725 176.117 0.017 0.000 1.146 99 I CA -1.329 59.956 61.300 -0.027 0.000 1.425 99 I CB 0.698 38.727 38.000 0.049 0.000 1.383 99 I HN 0.281 nan 8.210 nan 0.000 0.562 100 P HA -0.015 nan 4.420 nan 0.000 0.269 100 P C 0.483 177.799 177.300 0.026 0.000 1.209 100 P CA -0.385 62.724 63.100 0.016 0.000 0.776 100 P CB 0.719 32.424 31.700 0.009 0.000 0.876 101 L N 5.469 126.712 121.223 0.033 0.000 2.083 101 L HA -0.052 4.293 4.340 0.007 0.000 0.209 101 L C -0.967 175.918 176.870 0.025 0.000 1.083 101 L CA 2.300 57.179 54.840 0.065 0.000 0.752 101 L CB -1.928 40.178 42.059 0.078 0.000 0.899 101 L HN 0.371 nan 8.230 nan 0.000 0.433 102 P HA -0.186 nan 4.420 nan 0.000 0.216 102 P C 1.811 179.059 177.300 -0.086 0.000 1.150 102 P CA 1.207 64.268 63.100 -0.065 0.000 0.837 102 P CB -0.038 31.625 31.700 -0.061 0.000 0.786 103 L N -1.367 119.796 121.223 -0.099 0.000 2.179 103 L HA 0.023 4.368 4.340 0.007 0.000 0.208 103 L C 2.090 178.810 176.870 -0.249 0.000 1.096 103 L CA 1.301 55.993 54.840 -0.246 0.000 0.779 103 L CB -0.913 41.006 42.059 -0.233 0.000 0.922 103 L HN -0.133 nan 8.230 nan 0.000 0.443 104 I N -0.512 120.051 120.570 -0.011 0.000 2.179 104 I HA -0.330 3.844 4.170 0.007 0.000 0.242 104 I C 2.507 178.736 176.117 0.185 0.000 1.088 104 I CA 1.452 62.850 61.300 0.162 0.000 1.357 104 I CB -0.328 37.827 38.000 0.259 0.000 1.051 104 I HN 0.253 nan 8.210 nan 0.000 0.409 105 K N 0.457 120.926 120.400 0.116 0.000 2.063 105 K HA -0.237 4.087 4.320 0.007 0.000 0.208 105 K C 2.378 179.081 176.600 0.172 0.000 1.048 105 K CA 1.919 58.258 56.287 0.087 0.000 0.928 105 K CB -0.137 32.244 32.500 -0.199 0.000 0.713 105 K HN 0.162 nan 8.250 nan 0.000 0.442 106 S N -0.469 115.261 115.700 0.050 0.000 2.353 106 S HA -0.175 4.300 4.470 0.007 0.000 0.222 106 S C 1.944 176.676 174.600 0.221 0.000 1.035 106 S CA 1.165 59.408 58.200 0.071 0.000 1.025 106 S CB -0.415 62.752 63.200 -0.055 0.000 0.902 106 S HN 0.373 nan 8.310 nan 0.000 0.440 107 Y N 1.220 121.578 120.300 0.096 0.000 2.165 107 Y HA -0.031 4.524 4.550 0.007 0.000 0.286 107 Y C 2.352 178.288 175.900 0.061 0.000 1.155 107 Y CA 0.657 58.800 58.100 0.071 0.000 1.164 107 Y CB -1.322 37.187 38.460 0.082 0.000 0.978 107 Y HN 0.305 nan 8.280 nan 0.000 0.513 108 L N -0.821 120.556 121.223 0.256 0.000 2.017 108 L HA -0.220 4.124 4.340 0.007 0.000 0.208 108 L C 2.299 179.215 176.870 0.077 0.000 1.073 108 L CA 1.578 56.507 54.840 0.148 0.000 0.745 108 L CB -1.135 40.982 42.059 0.097 0.000 0.894 108 L HN 0.162 nan 8.230 nan 0.000 0.432 109 F N -0.227 119.636 119.950 -0.145 0.000 2.102 109 F HA -0.273 4.258 4.527 0.007 0.000 0.298 109 F C 2.524 178.178 175.800 -0.242 0.000 1.105 109 F CA 1.814 59.504 58.000 -0.516 0.000 1.239 109 F CB -0.062 38.629 39.000 -0.515 0.000 0.991 109 F HN 0.190 nan 8.300 nan 0.000 0.474 110 Q N 0.183 119.996 119.800 0.021 0.000 2.050 110 Q HA -0.205 4.139 4.340 0.007 0.000 0.202 110 Q C 2.306 178.263 176.000 -0.071 0.000 0.980 110 Q CA 1.934 57.731 55.803 -0.011 0.000 0.840 110 Q CB -0.305 28.490 28.738 0.094 0.000 0.898 110 Q HN 0.485 nan 8.270 nan 0.000 0.424 111 L N 0.253 121.441 121.223 -0.058 0.000 2.093 111 L HA -0.183 4.161 4.340 0.007 0.000 0.208 111 L C 2.302 179.092 176.870 -0.133 0.000 1.085 111 L CA 0.752 55.539 54.840 -0.087 0.000 0.755 111 L CB -0.399 41.616 42.059 -0.074 0.000 0.904 111 L HN 0.256 nan 8.230 nan 0.000 0.435 112 L N -0.613 120.510 121.223 -0.166 0.000 2.079 112 L HA -0.273 4.071 4.340 0.007 0.000 0.210 112 L C 2.709 179.428 176.870 -0.252 0.000 1.081 112 L CA 1.373 56.091 54.840 -0.202 0.000 0.752 112 L CB -0.465 41.444 42.059 -0.250 0.000 0.896 112 L HN 0.357 nan 8.230 nan 0.000 0.433 113 Q N -0.568 119.045 119.800 -0.312 0.000 2.079 113 Q HA -0.146 4.198 4.340 0.007 0.000 0.200 113 Q C 2.341 178.179 176.000 -0.269 0.000 0.974 113 Q CA 1.426 57.078 55.803 -0.253 0.000 0.840 113 Q CB -0.393 28.230 28.738 -0.190 0.000 0.898 113 Q HN 0.616 nan 8.270 nan 0.000 0.430 114 G N 0.906 109.555 108.800 -0.252 0.000 2.446 114 G HA2 -0.234 3.730 3.960 0.007 0.000 0.217 114 G HA3 -0.234 3.730 3.960 0.007 0.000 0.217 114 G C 1.396 176.174 174.900 -0.205 0.000 1.168 114 G CA 0.577 45.486 45.100 -0.318 0.000 0.771 114 G HN 0.167 nan 8.290 nan 0.000 0.551 115 L N 0.583 121.672 121.223 -0.222 0.000 2.027 115 L HA -0.051 4.293 4.340 0.007 0.000 0.206 115 L C 3.474 180.111 176.870 -0.388 0.000 1.074 115 L CA 0.976 55.579 54.840 -0.396 0.000 0.745 115 L CB -0.623 41.234 42.059 -0.336 0.000 0.898 115 L HN 0.318 nan 8.230 nan 0.000 0.433 116 A N 0.244 122.959 122.820 -0.176 0.000 1.903 116 A HA -0.324 4.000 4.320 0.007 0.000 0.219 116 A C 2.200 179.763 177.584 -0.036 0.000 1.191 116 A CA 2.147 54.147 52.037 -0.061 0.000 0.638 116 A CB -1.033 17.928 19.000 -0.065 0.000 0.823 116 A HN 0.422 nan 8.150 nan 0.000 0.451 117 F N 0.181 120.000 119.950 -0.218 0.000 2.051 117 F HA -0.248 4.283 4.527 0.007 0.000 0.296 117 F C 2.624 178.425 175.800 0.002 0.000 1.122 117 F CA 1.920 59.835 58.000 -0.141 0.000 1.201 117 F CB -0.642 38.152 39.000 -0.343 0.000 0.978 117 F HN 0.318 nan 8.300 nan 0.000 0.472 118 C N 0.361 119.668 119.300 0.012 0.000 2.376 118 C HA -0.283 4.181 4.460 0.007 0.000 0.275 118 C C 2.669 177.692 174.990 0.055 0.000 1.200 118 C CA 1.932 60.976 59.018 0.045 0.000 1.756 118 C CB -1.847 25.968 27.740 0.125 0.000 2.050 118 C HN 0.571 nan 8.230 nan 0.000 0.460 119 H N 0.198 119.275 119.070 0.013 0.000 2.428 119 H HA -0.103 4.457 4.556 0.007 0.000 0.296 119 H C 2.457 177.740 175.328 -0.074 0.000 1.062 119 H CA 1.316 57.365 56.048 0.001 0.000 1.350 119 H CB -0.039 29.733 29.762 0.018 0.000 1.403 119 H HN 0.620 nan 8.280 nan 0.000 0.533 120 S N 0.387 116.049 115.700 -0.062 0.000 2.423 120 S HA -0.172 4.302 4.470 0.007 0.000 0.231 120 S C 1.171 175.556 174.600 -0.358 0.000 1.014 120 S CA 1.104 59.165 58.200 -0.231 0.000 0.965 120 S CB -0.335 62.656 63.200 -0.348 0.000 0.785 120 S HN 0.553 nan 8.310 nan 0.000 0.495 121 H N 1.317 120.280 119.070 -0.179 0.000 2.537 121 H HA 0.449 5.009 4.556 0.007 0.000 0.295 121 H C 0.184 175.475 175.328 -0.062 0.000 1.054 121 H CA -0.293 55.661 56.048 -0.156 0.000 1.156 121 H CB 0.004 29.607 29.762 -0.265 0.000 1.468 121 H HN 0.317 nan 8.280 nan 0.000 0.551 122 R N -0.795 119.742 120.500 0.062 0.000 3.641 122 R HA -0.138 4.206 4.340 0.007 0.000 0.286 122 R C -0.961 175.405 176.300 0.109 0.000 1.153 122 R CA 0.382 56.526 56.100 0.073 0.000 0.775 122 R CB -2.403 27.921 30.300 0.040 0.000 1.215 122 R HN 0.075 nan 8.270 nan 0.000 0.474 123 V N 1.735 121.743 119.914 0.157 0.000 2.427 123 V HA 0.390 4.514 4.120 0.007 0.000 0.286 123 V C 0.231 176.518 176.094 0.321 0.000 1.034 123 V CA -0.734 61.684 62.300 0.197 0.000 0.893 123 V CB 1.581 33.505 31.823 0.168 0.000 0.982 123 V HN 0.030 nan 8.190 nan 0.000 0.452 124 L N 3.702 125.108 121.223 0.305 0.000 2.331 124 L HA 0.491 4.835 4.340 0.007 0.000 0.275 124 L C 1.243 178.307 176.870 0.323 0.000 1.022 124 L CA -0.121 54.931 54.840 0.355 0.000 0.812 124 L CB 0.752 42.986 42.059 0.292 0.000 1.257 124 L HN 0.636 nan 8.230 nan 0.000 0.435 125 H N 2.416 121.567 119.070 0.135 0.000 2.317 125 H HA 0.051 4.611 4.556 0.006 0.000 0.304 125 H C 0.582 175.920 175.328 0.016 0.000 1.067 125 H CA 1.795 57.765 56.048 -0.131 0.000 1.352 125 H CB 0.560 30.074 29.762 -0.413 0.000 1.398 125 H HN 0.596 nan 8.280 nan 0.000 0.510 126 R N -0.943 119.730 120.500 0.288 0.000 3.603 126 R HA -0.170 4.174 4.340 0.007 0.000 0.479 126 R C -0.482 175.942 176.300 0.206 0.000 0.745 126 R CA 1.274 57.519 56.100 0.242 0.000 1.476 126 R CB -1.520 28.934 30.300 0.258 0.000 2.147 126 R HN 0.333 nan 8.270 nan 0.000 0.447 127 D N 0.381 120.994 120.400 0.355 0.000 3.256 127 D HA 0.266 4.910 4.640 0.007 0.000 0.332 127 D C -0.665 175.692 176.300 0.094 0.000 1.327 127 D CA -0.187 53.947 54.000 0.224 0.000 0.735 127 D CB 0.350 41.249 40.800 0.165 0.000 1.280 127 D HN 0.088 nan 8.370 nan 0.000 0.572 128 L N 1.823 122.956 121.223 -0.151 0.000 2.416 128 L HA 0.299 4.643 4.340 0.007 0.000 0.272 128 L C 0.569 177.244 176.870 -0.324 0.000 1.161 128 L CA 0.485 55.066 54.840 -0.430 0.000 0.845 128 L CB 0.484 42.306 42.059 -0.397 0.000 1.119 128 L HN 0.180 nan 8.230 nan 0.000 0.464 129 K N 2.098 122.241 120.400 -0.429 0.000 2.607 129 K HA 0.371 4.695 4.320 0.007 0.000 0.287 129 K C -2.805 173.519 176.600 -0.459 0.000 0.996 129 K CA -1.585 54.309 56.287 -0.656 0.000 0.876 129 K CB 1.275 33.520 32.500 -0.424 0.000 1.496 129 K HN -0.061 nan 8.250 nan 0.000 0.415 130 P HA -0.167 nan 4.420 nan 0.000 0.220 130 P C 0.641 177.847 177.300 -0.157 0.000 1.144 130 P CA 1.371 64.343 63.100 -0.214 0.000 0.800 130 P CB 0.195 31.834 31.700 -0.102 0.000 0.772 131 Q N -0.739 118.965 119.800 -0.161 0.000 2.245 131 Q HA -0.064 4.281 4.340 0.007 0.000 0.201 131 Q C 0.880 176.804 176.000 -0.128 0.000 0.955 131 Q CA 1.088 56.819 55.803 -0.122 0.000 0.870 131 Q CB -0.710 27.963 28.738 -0.108 0.000 0.945 131 Q HN 0.430 nan 8.270 nan 0.000 0.461 132 N N -0.472 118.138 118.700 -0.151 0.000 2.328 132 N HA 0.146 4.890 4.740 0.007 0.000 0.247 132 N C -0.910 174.500 175.510 -0.167 0.000 1.165 132 N CA -0.014 52.956 53.050 -0.133 0.000 0.873 132 N CB 0.202 38.651 38.487 -0.064 0.000 1.125 132 N HN 0.043 nan 8.380 nan 0.000 0.513 133 L N 0.749 121.861 121.223 -0.186 0.000 2.325 133 L HA 0.522 4.866 4.340 0.007 0.000 0.281 133 L C -0.614 176.139 176.870 -0.195 0.000 1.004 133 L CA -0.760 53.960 54.840 -0.199 0.000 0.823 133 L CB 1.730 43.659 42.059 -0.217 0.000 1.236 133 L HN 0.013 nan 8.230 nan 0.000 0.415 134 L N 5.244 126.347 121.223 -0.200 0.000 2.329 134 L HA 0.650 4.994 4.340 0.007 0.000 0.279 134 L C -0.268 176.460 176.870 -0.236 0.000 1.014 134 L CA -0.726 53.988 54.840 -0.209 0.000 0.814 134 L CB 2.112 44.047 42.059 -0.207 0.000 1.257 134 L HN 0.560 nan 8.230 nan 0.000 0.424 135 I N -0.011 120.414 120.570 -0.242 0.000 2.740 135 I HA 0.662 4.836 4.170 0.007 0.000 0.303 135 I C -0.874 175.141 176.117 -0.171 0.000 1.044 135 I CA -0.641 60.501 61.300 -0.264 0.000 1.064 135 I CB 2.114 39.890 38.000 -0.373 0.000 1.249 135 I HN 0.615 nan 8.210 nan 0.000 0.433 136 N N 0.878 119.504 118.700 -0.125 0.000 2.966 136 N HA 0.350 5.094 4.740 0.007 0.000 0.314 136 N C 0.477 175.938 175.510 -0.081 0.000 1.397 136 N CA -0.175 52.831 53.050 -0.074 0.000 0.776 136 N CB 0.598 39.067 38.487 -0.030 0.000 1.576 136 N HN 0.716 nan 8.380 nan 0.000 0.592 137 T N -3.832 110.678 114.554 -0.073 0.000 3.118 137 T HA 0.110 4.464 4.350 0.007 0.000 0.260 137 T C 0.403 175.078 174.700 -0.041 0.000 1.139 137 T CA 0.854 62.909 62.100 -0.074 0.000 1.085 137 T CB -0.378 68.440 68.868 -0.084 0.000 0.934 137 T HN 0.623 nan 8.240 nan 0.000 0.518 138 E N 0.329 120.515 120.200 -0.024 0.000 2.501 138 E HA 0.428 4.782 4.350 0.007 0.000 0.201 138 E C 1.328 177.934 176.600 0.010 0.000 1.016 138 E CA 0.127 56.522 56.400 -0.008 0.000 0.920 138 E CB 0.316 30.012 29.700 -0.006 0.000 1.023 138 E HN 0.560 nan 8.360 nan 0.000 0.474 139 G N 0.707 109.524 108.800 0.027 0.000 2.157 139 G HA2 -0.279 3.685 3.960 0.007 0.000 0.239 139 G HA3 -0.279 3.685 3.960 0.007 0.000 0.239 139 G C 0.340 175.346 174.900 0.176 0.000 0.982 139 G CA -0.058 45.094 45.100 0.086 0.000 0.650 139 G HN 0.438 nan 8.290 nan 0.000 0.527 140 A N -0.278 122.595 122.820 0.087 0.000 2.316 140 A HA 0.818 5.143 4.320 0.007 0.000 0.284 140 A C 0.027 177.590 177.584 -0.035 0.000 1.115 140 A CA 0.065 52.132 52.037 0.050 0.000 0.812 140 A CB 0.906 19.906 19.000 -0.000 0.000 1.064 140 A HN 1.308 nan 8.150 nan 0.000 0.489 141 I N 0.912 121.429 120.570 -0.088 0.000 2.545 141 I HA 0.499 4.673 4.170 0.007 0.000 0.292 141 I C -0.886 175.148 176.117 -0.138 0.000 1.040 141 I CA -0.576 60.565 61.300 -0.264 0.000 1.068 141 I CB 1.698 39.373 38.000 -0.542 0.000 1.251 141 I HN 0.671 nan 8.210 nan 0.000 0.424 142 K N 7.451 127.765 120.400 -0.143 0.000 2.427 142 K HA 0.496 4.820 4.320 0.007 0.000 0.252 142 K C -1.403 175.155 176.600 -0.070 0.000 0.931 142 K CA -0.847 55.400 56.287 -0.066 0.000 0.793 142 K CB 2.602 35.077 32.500 -0.042 0.000 1.211 142 K HN 0.492 nan 8.250 nan 0.000 0.426 143 L N 2.113 123.335 121.223 -0.002 0.000 2.416 143 L HA 0.360 4.704 4.340 0.007 0.000 0.272 143 L C 0.183 177.132 176.870 0.132 0.000 1.161 143 L CA 0.123 54.970 54.840 0.011 0.000 0.845 143 L CB 0.765 42.865 42.059 0.070 0.000 1.119 143 L HN 0.775 nan 8.230 nan 0.000 0.464 144 A N 1.727 124.591 122.820 0.073 0.000 2.566 144 A HA 0.547 4.871 4.320 0.007 0.000 0.292 144 A C -0.316 177.331 177.584 0.106 0.000 1.112 144 A CA -0.361 51.704 52.037 0.047 0.000 0.707 144 A CB 1.266 20.179 19.000 -0.144 0.000 1.302 144 A HN 0.761 nan 8.150 nan 0.000 0.409 145 D N -1.002 119.391 120.400 -0.010 0.000 2.705 145 D HA -0.157 4.487 4.640 0.007 0.000 0.240 145 D C -0.897 175.383 176.300 -0.033 0.000 1.137 145 D CA 0.587 54.580 54.000 -0.013 0.000 0.677 145 D CB -1.706 39.069 40.800 -0.042 0.000 1.049 145 D HN 0.437 nan 8.370 nan 0.000 0.427 146 F N 0.559 120.351 119.950 -0.264 0.000 2.602 146 F HA 0.305 4.836 4.527 0.007 0.000 0.385 146 F C 2.001 177.576 175.800 -0.376 0.000 1.063 146 F CA 0.733 58.400 58.000 -0.555 0.000 1.233 146 F CB 0.408 39.258 39.000 -0.250 0.000 1.067 146 F HN 0.198 nan 8.300 nan 0.000 0.564 147 G N 5.864 114.423 108.800 -0.402 0.000 2.255 147 G HA2 0.220 4.184 3.960 0.007 0.000 0.267 147 G HA3 0.220 4.184 3.960 0.007 0.000 0.267 147 G C 0.149 175.059 174.900 0.017 0.000 1.177 147 G CA -0.404 44.643 45.100 -0.088 0.000 1.027 147 G HN 0.764 nan 8.290 nan 0.000 0.437 148 L N 2.651 123.902 121.223 0.047 0.000 3.154 148 L HA 0.343 4.687 4.340 0.007 0.000 0.266 148 L C 1.398 178.298 176.870 0.051 0.000 1.300 148 L CA -0.487 54.392 54.840 0.066 0.000 1.028 148 L CB 0.099 42.197 42.059 0.065 0.000 1.412 148 L HN 0.634 nan 8.230 nan 0.000 0.564 164 V N 4.385 124.275 119.914 -0.040 0.000 2.686 164 V HA 0.753 4.877 4.120 0.007 0.000 0.295 164 V C 0.757 176.810 176.094 -0.069 0.000 1.055 164 V CA 0.621 62.893 62.300 -0.046 0.000 1.050 164 V CB 1.209 33.022 31.823 -0.017 0.000 0.984 164 V HN 0.954 nan 8.190 nan 0.000 0.482 165 T N 5.950 120.441 114.554 -0.105 0.000 2.832 165 T HA 0.516 4.870 4.350 0.007 0.000 0.296 165 T C 1.021 175.709 174.700 -0.020 0.000 0.968 165 T CA 0.064 62.052 62.100 -0.187 0.000 1.107 165 T CB 0.951 69.639 68.868 -0.301 0.000 0.916 165 T HN 0.528 nan 8.240 nan 0.000 0.517 166 L N 1.106 122.359 121.223 0.051 0.000 2.607 166 L HA 0.183 4.527 4.340 0.007 0.000 0.228 166 L C 1.452 178.462 176.870 0.233 0.000 1.123 166 L CA -0.130 54.793 54.840 0.139 0.000 0.890 166 L CB -0.092 42.035 42.059 0.114 0.000 1.103 166 L HN 0.691 nan 8.230 nan 0.000 0.468 167 W N -0.370 120.863 121.300 -0.112 0.000 2.421 167 W HA -0.129 4.535 4.660 0.007 0.000 0.270 167 W C 1.390 177.651 176.519 -0.431 0.000 1.233 167 W CA 0.467 57.594 57.345 -0.362 0.000 1.226 167 W CB -0.699 28.337 29.460 -0.707 0.000 1.121 167 W HN 0.200 nan 8.180 nan 0.000 0.579 168 Y N -0.735 119.797 120.300 0.386 0.000 2.584 168 Y HA 0.304 4.858 4.550 0.006 0.000 0.254 168 Y C 1.005 177.126 175.900 0.369 0.000 1.177 168 Y CA -0.822 57.494 58.100 0.359 0.000 1.216 168 Y CB -0.317 38.274 38.460 0.218 0.000 1.172 168 Y HN -0.452 nan 8.280 nan 0.000 0.529 169 R N 1.741 122.437 120.500 0.327 0.000 2.347 169 R HA 0.456 4.801 4.340 0.007 0.000 0.304 169 R C 0.337 176.570 176.300 -0.113 0.000 1.072 169 R CA -0.162 56.011 56.100 0.121 0.000 0.980 169 R CB 0.821 31.139 30.300 0.029 0.000 0.986 169 R HN 0.249 nan 8.270 nan 0.000 0.448 170 A N 5.814 128.429 122.820 -0.342 0.000 2.445 170 A HA 0.184 4.508 4.320 0.007 0.000 0.242 170 A C -1.230 175.966 177.584 -0.646 0.000 1.075 170 A CA -1.017 50.453 52.037 -0.945 0.000 0.777 170 A CB 0.095 18.812 19.000 -0.471 0.000 1.013 170 A HN 0.479 nan 8.150 nan 0.000 0.493 171 P HA -0.143 nan 4.420 nan 0.000 0.225 171 P C 1.026 178.409 177.300 0.139 0.000 1.156 171 P CA 1.262 64.255 63.100 -0.179 0.000 0.787 171 P CB 0.103 31.839 31.700 0.060 0.000 0.802 172 E N 0.781 121.088 120.200 0.177 0.000 2.110 172 E HA -0.142 4.212 4.350 0.007 0.000 0.193 172 E C 2.101 178.771 176.600 0.116 0.000 0.988 172 E CA 0.980 57.566 56.400 0.309 0.000 0.804 172 E CB -1.254 28.650 29.700 0.340 0.000 0.745 172 E HN 0.277 nan 8.360 nan 0.000 0.458 173 I N 1.230 121.772 120.570 -0.046 0.000 2.142 173 I HA -0.256 3.919 4.170 0.007 0.000 0.240 173 I C 2.729 178.831 176.117 -0.025 0.000 1.078 173 I CA 1.013 62.254 61.300 -0.100 0.000 1.343 173 I CB -0.268 37.564 38.000 -0.280 0.000 1.046 173 I HN 0.019 nan 8.210 nan 0.000 0.405 174 L N 0.095 121.294 121.223 -0.041 0.000 2.191 174 L HA -0.189 4.155 4.340 0.007 0.000 0.212 174 L C 2.074 178.963 176.870 0.033 0.000 1.103 174 L CA 1.104 55.929 54.840 -0.026 0.000 0.769 174 L CB -0.371 41.645 42.059 -0.072 0.000 0.908 174 L HN 0.311 nan 8.230 nan 0.000 0.438 175 L N -0.530 120.746 121.223 0.087 0.000 2.611 175 L HA 0.188 4.532 4.340 0.007 0.000 0.229 175 L C 1.192 178.120 176.870 0.097 0.000 1.137 175 L CA 0.422 55.341 54.840 0.133 0.000 0.901 175 L CB -0.038 42.114 42.059 0.155 0.000 1.098 175 L HN 0.451 nan 8.230 nan 0.000 0.456 176 G N -0.490 108.355 108.800 0.076 0.000 2.134 176 G HA2 -0.272 3.692 3.960 0.007 0.000 0.209 176 G HA3 -0.272 3.692 3.960 0.007 0.000 0.209 176 G C 0.218 175.158 174.900 0.066 0.000 0.993 176 G CA -0.100 45.036 45.100 0.060 0.000 0.669 176 G HN 0.310 nan 8.290 nan 0.000 0.519 177 C N 1.115 120.479 119.300 0.107 0.000 2.648 177 C HA 0.562 5.026 4.460 0.007 0.000 0.415 177 C C 1.969 177.046 174.990 0.144 0.000 1.366 177 C CA 0.176 59.277 59.018 0.138 0.000 1.756 177 C CB 0.320 28.190 27.740 0.217 0.000 2.549 177 C HN 0.429 nan 8.230 nan 0.000 0.597 178 K N 3.712 124.100 120.400 -0.020 0.000 2.128 178 K HA 0.045 4.369 4.320 0.007 0.000 0.202 178 K C 0.157 176.506 176.600 -0.418 0.000 1.050 178 K CA 1.487 57.618 56.287 -0.261 0.000 0.966 178 K CB -0.106 32.084 32.500 -0.516 0.000 0.759 178 K HN 0.844 nan 8.250 nan 0.000 0.454 179 Y N 1.700 121.995 120.300 -0.009 0.000 2.793 179 Y HA 0.129 4.683 4.550 0.007 0.000 0.374 179 Y C -0.143 175.721 175.900 -0.060 0.000 1.135 179 Y CA -1.500 56.539 58.100 -0.102 0.000 1.451 179 Y CB -0.304 38.131 38.460 -0.042 0.000 1.541 179 Y HN -0.017 nan 8.280 nan 0.000 0.546 180 Y N -0.802 119.586 120.300 0.147 0.000 2.281 180 Y HA 0.605 5.159 4.550 0.007 0.000 0.337 180 Y C 0.507 176.467 175.900 0.101 0.000 1.304 180 Y CA -1.539 56.631 58.100 0.118 0.000 1.465 180 Y CB 0.350 38.864 38.460 0.089 0.000 1.350 180 Y HN 0.196 nan 8.280 nan 0.000 0.575 181 S N -1.111 114.780 115.700 0.318 0.000 2.766 181 S HA 0.271 4.745 4.470 0.007 0.000 0.307 181 S C 1.054 175.735 174.600 0.136 0.000 1.121 181 S CA -0.209 58.086 58.200 0.158 0.000 0.980 181 S CB 0.795 64.050 63.200 0.093 0.000 1.159 181 S HN 1.007 nan 8.310 nan 0.000 0.546 182 T N -1.837 112.689 114.554 -0.046 0.000 2.869 182 T HA -0.138 4.216 4.350 0.007 0.000 0.270 182 T C 1.855 176.444 174.700 -0.184 0.000 1.082 182 T CA 1.369 63.273 62.100 -0.327 0.000 1.123 182 T CB -1.128 67.227 68.868 -0.854 0.000 0.856 182 T HN 0.989 nan 8.240 nan 0.000 0.499 183 A N 1.607 124.409 122.820 -0.029 0.000 2.125 183 A HA 0.112 4.436 4.320 0.007 0.000 0.219 183 A C 2.664 180.329 177.584 0.135 0.000 1.156 183 A CA 1.457 53.531 52.037 0.062 0.000 0.671 183 A CB -1.015 18.026 19.000 0.070 0.000 0.794 183 A HN 0.890 nan 8.150 nan 0.000 0.459 184 V N -2.270 117.720 119.914 0.127 0.000 2.626 184 V HA -0.184 3.940 4.120 0.007 0.000 0.252 184 V C 1.543 177.758 176.094 0.203 0.000 1.067 184 V CA 2.323 64.695 62.300 0.121 0.000 1.081 184 V CB -0.688 31.124 31.823 -0.019 0.000 0.686 184 V HN 0.395 nan 8.190 nan 0.000 0.468 185 D N 0.477 121.008 120.400 0.217 0.000 2.194 185 D HA 0.029 4.673 4.640 0.007 0.000 0.204 185 D C 2.199 178.622 176.300 0.205 0.000 0.964 185 D CA 1.047 55.180 54.000 0.222 0.000 0.846 185 D CB 0.018 41.006 40.800 0.312 0.000 0.962 185 D HN 0.416 nan 8.370 nan 0.000 0.490 186 I N 0.486 121.193 120.570 0.228 0.000 2.252 186 I HA -0.206 3.968 4.170 0.007 0.000 0.245 186 I C 2.395 178.630 176.117 0.197 0.000 1.102 186 I CA 0.721 62.133 61.300 0.186 0.000 1.385 186 I CB -1.086 37.015 38.000 0.168 0.000 1.064 186 I HN 0.251 nan 8.210 nan 0.000 0.414 187 W N 2.406 123.755 121.300 0.081 0.000 2.311 187 W HA -0.275 4.388 4.660 0.006 0.000 0.326 187 W C 2.656 179.260 176.519 0.142 0.000 1.239 187 W CA 2.262 59.664 57.345 0.096 0.000 1.258 187 W CB -0.533 28.973 29.460 0.076 0.000 1.165 187 W HN 0.108 nan 8.180 nan 0.000 0.466 188 S N 1.291 117.248 115.700 0.429 0.000 2.365 188 S HA -0.271 4.203 4.470 0.007 0.000 0.225 188 S C 1.702 176.400 174.600 0.164 0.000 1.039 188 S CA 1.830 60.233 58.200 0.338 0.000 1.033 188 S CB -1.041 62.307 63.200 0.247 0.000 0.887 188 S HN 0.294 nan 8.310 nan 0.000 0.447 189 L N 2.122 123.402 121.223 0.095 0.000 2.083 189 L HA 0.056 4.400 4.340 0.007 0.000 0.209 189 L C 2.267 179.193 176.870 0.092 0.000 1.083 189 L CA 1.962 56.832 54.840 0.051 0.000 0.752 189 L CB -1.414 40.662 42.059 0.029 0.000 0.899 189 L HN 0.300 nan 8.230 nan 0.000 0.433 190 G N -1.237 107.597 108.800 0.057 0.000 2.440 190 G HA2 -0.283 3.681 3.960 0.007 0.000 0.218 190 G HA3 -0.283 3.681 3.960 0.007 0.000 0.218 190 G C 1.597 176.493 174.900 -0.007 0.000 1.154 190 G CA 1.044 46.170 45.100 0.043 0.000 0.767 190 G HN 0.537 nan 8.290 nan 0.000 0.552 191 C N 0.220 119.491 119.300 -0.049 0.000 2.425 191 C HA 0.077 4.541 4.460 0.007 0.000 0.277 191 C C 2.810 177.888 174.990 0.147 0.000 1.280 191 C CA 0.349 59.368 59.018 0.002 0.000 1.744 191 C CB -0.920 26.937 27.740 0.195 0.000 1.989 191 C HN 0.473 nan 8.230 nan 0.000 0.491 192 I N -0.156 120.535 120.570 0.202 0.000 2.286 192 I HA -0.174 4.000 4.170 0.007 0.000 0.245 192 I C 2.358 178.590 176.117 0.192 0.000 1.104 192 I CA 1.502 62.900 61.300 0.164 0.000 1.397 192 I CB -0.503 37.509 38.000 0.020 0.000 1.072 192 I HN 0.361 nan 8.210 nan 0.000 0.417 193 F N 1.830 121.789 119.950 0.015 0.000 2.069 193 F HA -0.336 4.195 4.527 0.007 0.000 0.298 193 F C 2.606 178.391 175.800 -0.026 0.000 1.113 193 F CA 1.498 59.507 58.000 0.016 0.000 1.214 193 F CB -0.042 38.956 39.000 -0.003 0.000 0.978 193 F HN 0.042 nan 8.300 nan 0.000 0.474 194 A N 0.022 122.697 122.820 -0.242 0.000 1.908 194 A HA -0.304 4.020 4.320 0.007 0.000 0.218 194 A C 2.092 179.536 177.584 -0.232 0.000 1.181 194 A CA 2.025 53.825 52.037 -0.395 0.000 0.627 194 A CB -1.109 17.646 19.000 -0.407 0.000 0.818 194 A HN 0.639 nan 8.150 nan 0.000 0.445 195 E N -0.808 119.331 120.200 -0.102 0.000 2.110 195 E HA -0.176 4.178 4.350 0.007 0.000 0.193 195 E C 2.071 178.673 176.600 0.003 0.000 0.988 195 E CA 1.246 57.627 56.400 -0.032 0.000 0.804 195 E CB -0.184 29.571 29.700 0.091 0.000 0.745 195 E HN 0.667 nan 8.360 nan 0.000 0.458 196 M N -0.146 119.488 119.600 0.055 0.000 2.117 196 M HA -0.165 4.319 4.480 0.007 0.000 0.262 196 M C 2.289 178.608 176.300 0.033 0.000 1.065 196 M CA 1.055 56.409 55.300 0.090 0.000 1.114 196 M CB -0.019 32.703 32.600 0.203 0.000 1.361 196 M HN 0.100 nan 8.290 nan 0.000 0.408 197 V N 0.155 120.051 119.914 -0.030 0.000 2.270 197 V HA -0.218 3.906 4.120 0.007 0.000 0.245 197 V C 2.555 178.593 176.094 -0.093 0.000 1.043 197 V CA 2.359 64.613 62.300 -0.076 0.000 1.014 197 V CB -1.017 30.683 31.823 -0.204 0.000 0.645 197 V HN 0.624 nan 8.190 nan 0.000 0.447 198 T N -2.961 111.515 114.554 -0.130 0.000 3.067 198 T HA -0.011 4.343 4.350 0.007 0.000 0.257 198 T C 1.183 175.826 174.700 -0.095 0.000 1.105 198 T CA 0.404 62.426 62.100 -0.129 0.000 1.104 198 T CB -0.180 68.581 68.868 -0.179 0.000 0.925 198 T HN 0.469 nan 8.240 nan 0.000 0.498 199 R N -0.103 120.355 120.500 -0.070 0.000 3.875 199 R HA -0.123 4.222 4.340 0.007 0.000 0.321 199 R C -0.029 176.240 176.300 -0.052 0.000 1.196 199 R CA 0.675 56.747 56.100 -0.047 0.000 0.868 199 R CB -1.670 28.602 30.300 -0.046 0.000 1.333 199 R HN 0.480 nan 8.270 nan 0.000 0.522 200 R N -0.186 120.264 120.500 -0.084 0.000 2.686 200 R HA 0.607 4.951 4.340 0.007 0.000 0.283 200 R C -0.707 175.507 176.300 -0.143 0.000 0.978 200 R CA -0.140 55.895 56.100 -0.109 0.000 0.897 200 R CB 1.725 31.938 30.300 -0.145 0.000 1.192 200 R HN 0.170 nan 8.270 nan 0.000 0.457 201 A N 3.077 125.800 122.820 -0.162 0.000 2.511 201 A HA 0.030 4.354 4.320 0.007 0.000 0.242 201 A C 0.922 178.269 177.584 -0.395 0.000 1.069 201 A CA -0.181 51.718 52.037 -0.230 0.000 0.763 201 A CB 0.317 19.078 19.000 -0.398 0.000 1.001 201 A HN 0.760 nan 8.150 nan 0.000 0.498 202 L N 2.270 123.218 121.223 -0.458 0.000 2.056 202 L HA 0.136 4.480 4.340 0.007 0.000 0.207 202 L C 0.449 176.802 176.870 -0.861 0.000 1.078 202 L CA 1.849 56.238 54.840 -0.751 0.000 0.749 202 L CB -0.290 41.181 42.059 -0.981 0.000 0.901 202 L HN 0.649 nan 8.230 nan 0.000 0.433 203 F N 0.785 120.524 119.950 -0.352 0.000 2.622 203 F HA 0.353 4.883 4.527 0.006 0.000 0.338 203 F C -2.060 173.374 175.800 -0.611 0.000 1.334 203 F CA -1.605 56.184 58.000 -0.352 0.000 1.179 203 F CB 0.663 39.565 39.000 -0.163 0.000 1.471 203 F HN -0.011 nan 8.300 nan 0.000 0.576 204 P HA 0.115 nan 4.420 nan 0.000 0.225 204 P C 0.463 177.280 177.300 -0.804 0.000 1.813 204 P CA 0.294 62.426 63.100 -1.613 0.000 1.013 204 P CB 0.316 31.119 31.700 -1.495 0.000 1.961 205 G N 1.979 110.546 108.800 -0.388 0.000 2.415 205 G HA2 0.231 4.195 3.960 0.007 0.000 0.269 205 G HA3 0.231 4.195 3.960 0.007 0.000 0.269 205 G C 0.445 175.446 174.900 0.168 0.000 1.209 205 G CA -0.443 44.625 45.100 -0.054 0.000 0.835 205 G HN 0.291 nan 8.290 nan 0.000 0.534 206 D N -1.211 119.243 120.400 0.090 0.000 2.440 206 D HA 0.141 4.785 4.640 0.007 0.000 0.216 206 D C 0.709 177.037 176.300 0.046 0.000 1.150 206 D CA 0.215 54.285 54.000 0.117 0.000 0.832 206 D CB 0.188 41.044 40.800 0.092 0.000 0.992 206 D HN 0.464 nan 8.370 nan 0.000 0.502 207 S N -1.770 113.935 115.700 0.007 0.000 2.636 207 S HA 0.301 4.775 4.470 0.007 0.000 0.268 207 S C 0.391 174.949 174.600 -0.070 0.000 1.159 207 S CA -0.777 57.404 58.200 -0.032 0.000 0.815 207 S CB 1.381 64.546 63.200 -0.059 0.000 1.130 207 S HN -0.150 nan 8.310 nan 0.000 0.471 208 E N -0.310 119.837 120.200 -0.088 0.000 2.072 208 E HA -0.033 4.322 4.350 0.007 0.000 0.191 208 E C 1.535 178.001 176.600 -0.224 0.000 0.985 208 E CA 1.118 57.447 56.400 -0.118 0.000 0.801 208 E CB -0.201 29.446 29.700 -0.087 0.000 0.750 208 E HN 0.516 nan 8.360 nan 0.000 0.452 209 I N 1.483 121.880 120.570 -0.288 0.000 2.315 209 I HA -0.211 3.963 4.170 0.007 0.000 0.248 209 I C 1.824 177.561 176.117 -0.633 0.000 1.117 209 I CA 1.408 62.377 61.300 -0.553 0.000 1.404 209 I CB -0.193 37.464 38.000 -0.572 0.000 1.071 209 I HN 0.010 nan 8.210 nan 0.000 0.419 210 D N -0.723 119.465 120.400 -0.353 0.000 2.097 210 D HA -0.258 4.386 4.640 0.007 0.000 0.197 210 D C 2.152 178.330 176.300 -0.202 0.000 0.984 210 D CA 1.204 55.069 54.000 -0.225 0.000 0.826 210 D CB -0.035 40.692 40.800 -0.122 0.000 0.973 210 D HN 0.266 nan 8.370 nan 0.000 0.460 211 Q N -0.230 119.460 119.800 -0.183 0.000 2.002 211 Q HA -0.136 4.208 4.340 0.007 0.000 0.204 211 Q C 2.033 177.869 176.000 -0.274 0.000 0.988 211 Q CA 1.273 56.981 55.803 -0.159 0.000 0.843 211 Q CB -0.788 27.899 28.738 -0.084 0.000 0.908 211 Q HN 0.333 nan 8.270 nan 0.000 0.420 212 L N -0.317 120.685 121.223 -0.369 0.000 2.013 212 L HA -0.129 4.216 4.340 0.007 0.000 0.212 212 L C 2.206 178.603 176.870 -0.790 0.000 1.073 212 L CA 1.837 56.310 54.840 -0.612 0.000 0.753 212 L CB -0.836 40.824 42.059 -0.664 0.000 0.890 212 L HN 0.408 nan 8.230 nan 0.000 0.432 213 F N -1.168 118.332 119.950 -0.750 0.000 2.259 213 F HA -0.184 4.347 4.527 0.007 0.000 0.298 213 F C 2.543 177.981 175.800 -0.602 0.000 1.088 213 F CA 0.182 57.800 58.000 -0.635 0.000 1.358 213 F CB -0.120 38.705 39.000 -0.291 0.000 1.040 213 F HN 0.064 nan 8.300 nan 0.000 0.505 214 R N 0.648 120.998 120.500 -0.250 0.000 2.081 214 R HA -0.155 4.189 4.340 0.007 0.000 0.235 214 R C 2.100 178.260 176.300 -0.234 0.000 1.131 214 R CA 1.437 57.406 56.100 -0.218 0.000 0.960 214 R CB -0.428 29.805 30.300 -0.111 0.000 0.856 214 R HN 0.316 nan 8.270 nan 0.000 0.436 215 I N -0.029 120.278 120.570 -0.438 0.000 2.208 215 I HA -0.302 3.872 4.170 0.007 0.000 0.245 215 I C 2.009 178.195 176.117 0.115 0.000 1.097 215 I CA 1.587 62.562 61.300 -0.541 0.000 1.363 215 I CB -0.380 37.405 38.000 -0.358 0.000 1.051 215 I HN 0.158 nan 8.210 nan 0.000 0.413 216 F N 0.766 120.676 119.950 -0.067 0.000 2.146 216 F HA -0.168 4.363 4.527 0.008 0.000 0.298 216 F C 2.852 178.591 175.800 -0.103 0.000 1.096 216 F CA 0.583 58.614 58.000 0.052 0.000 1.275 216 F CB -0.321 38.738 39.000 0.099 0.000 1.008 216 F HN -0.042 nan 8.300 nan 0.000 0.480 217 R N -0.059 120.234 120.500 -0.346 0.000 2.081 217 R HA -0.105 4.239 4.340 0.007 0.000 0.235 217 R C 2.088 178.307 176.300 -0.134 0.000 1.131 217 R CA 1.882 57.636 56.100 -0.575 0.000 0.960 217 R CB -0.704 29.109 30.300 -0.812 0.000 0.856 217 R HN 0.200 nan 8.270 nan 0.000 0.436 218 T N 1.095 115.638 114.554 -0.018 0.000 2.770 218 T HA 0.023 4.377 4.350 0.007 0.000 0.258 218 T C 1.684 176.461 174.700 0.128 0.000 1.039 218 T CA 0.888 63.026 62.100 0.063 0.000 1.143 218 T CB 0.049 69.033 68.868 0.193 0.000 0.866 218 T HN 0.121 nan 8.240 nan 0.000 0.428 219 L N 0.415 121.771 121.223 0.221 0.000 2.607 219 L HA 0.384 4.729 4.340 0.007 0.000 0.228 219 L C 1.131 178.228 176.870 0.378 0.000 1.123 219 L CA -0.300 54.708 54.840 0.281 0.000 0.890 219 L CB -0.472 41.696 42.059 0.182 0.000 1.103 219 L HN 0.440 nan 8.230 nan 0.000 0.468 220 G N 0.306 109.310 108.800 0.340 0.000 2.721 220 G HA2 -0.197 3.767 3.960 0.007 0.000 0.686 220 G HA3 -0.197 3.767 3.960 0.007 0.000 0.686 220 G C -0.249 174.792 174.900 0.236 0.000 1.236 220 G CA -0.830 44.453 45.100 0.305 0.000 0.786 220 G HN -0.048 nan 8.290 nan 0.000 0.616 221 T N 4.747 119.345 114.554 0.074 0.000 2.853 221 T HA 0.456 4.810 4.350 0.007 0.000 0.298 221 T C -1.259 173.219 174.700 -0.370 0.000 0.978 221 T CA 0.292 62.170 62.100 -0.370 0.000 1.152 221 T CB 1.036 69.760 68.868 -0.240 0.000 0.914 221 T HN 0.651 nan 8.240 nan 0.000 0.539 222 P HA 0.255 nan 4.420 nan 0.000 0.271 222 P C -0.909 176.271 177.300 -0.199 0.000 1.216 222 P CA -0.362 62.455 63.100 -0.471 0.000 0.776 222 P CB 0.819 32.137 31.700 -0.636 0.000 0.881 223 D N 0.499 120.847 120.400 -0.087 0.000 2.758 223 D HA 0.173 4.817 4.640 0.007 0.000 0.279 223 D C 0.753 177.018 176.300 -0.059 0.000 1.111 223 D CA -0.602 53.353 54.000 -0.075 0.000 1.109 223 D CB 0.201 40.982 40.800 -0.032 0.000 1.428 223 D HN 0.138 nan 8.370 nan 0.000 0.586 224 E N -0.517 119.636 120.200 -0.078 0.000 2.409 224 E HA -0.010 4.344 4.350 0.007 0.000 0.198 224 E C 1.838 178.446 176.600 0.013 0.000 1.024 224 E CA 0.274 56.643 56.400 -0.051 0.000 0.861 224 E CB 0.008 29.663 29.700 -0.075 0.000 0.788 224 E HN 0.292 nan 8.360 nan 0.000 0.521 225 V N 1.076 121.005 119.914 0.024 0.000 2.255 225 V HA -0.192 3.932 4.120 0.007 0.000 0.243 225 V C 2.538 178.672 176.094 0.068 0.000 1.038 225 V CA 1.835 64.158 62.300 0.038 0.000 1.008 225 V CB -0.469 31.375 31.823 0.035 0.000 0.645 225 V HN 0.240 nan 8.190 nan 0.000 0.449 226 V N -4.523 115.452 119.914 0.102 0.000 2.951 226 V HA 0.048 4.172 4.120 0.007 0.000 0.255 226 V C 0.749 176.970 176.094 0.212 0.000 1.088 226 V CA 0.523 62.907 62.300 0.140 0.000 1.109 226 V CB -0.021 31.918 31.823 0.193 0.000 0.724 226 V HN 0.589 nan 8.190 nan 0.000 0.471 227 W N 2.354 123.648 121.300 -0.010 0.000 2.451 227 W HA 0.601 5.265 4.660 0.006 0.000 0.285 227 W C -3.401 173.088 176.519 -0.050 0.000 1.024 227 W CA -3.295 54.042 57.345 -0.013 0.000 1.421 227 W CB 1.020 30.460 29.460 -0.034 0.000 1.319 227 W HN 0.107 nan 8.180 nan 0.000 0.366 228 P HA 0.287 nan 4.420 nan 0.000 0.267 228 P C 0.830 178.163 177.300 0.055 0.000 1.205 228 P CA 1.917 65.079 63.100 0.102 0.000 0.765 228 P CB 0.956 32.712 31.700 0.094 0.000 0.828 229 G N 1.685 110.426 108.800 -0.098 0.000 2.195 229 G HA2 -0.296 3.668 3.960 0.007 0.000 0.246 229 G HA3 -0.296 3.668 3.960 0.007 0.000 0.246 229 G C 0.944 175.611 174.900 -0.388 0.000 0.984 229 G CA 0.165 45.168 45.100 -0.161 0.000 0.633 229 G HN 0.498 nan 8.290 nan 0.000 0.525 230 V N 1.769 121.294 119.914 -0.647 0.000 2.307 230 V HA -0.093 4.031 4.120 0.007 0.000 0.245 230 V C 3.105 178.656 176.094 -0.906 0.000 1.045 230 V CA 3.891 65.569 62.300 -1.036 0.000 1.024 230 V CB -0.586 30.512 31.823 -1.209 0.000 0.651 230 V HN 1.115 nan 8.190 nan 0.000 0.449 231 T N -1.561 112.423 114.554 -0.950 0.000 3.025 231 T HA -0.104 4.251 4.350 0.007 0.000 0.270 231 T C 1.368 175.756 174.700 -0.520 0.000 1.126 231 T CA 1.376 62.758 62.100 -1.198 0.000 1.105 231 T CB -0.538 67.911 68.868 -0.698 0.000 0.884 231 T HN 0.730 nan 8.240 nan 0.000 0.522 232 S N -0.671 114.818 115.700 -0.352 0.000 2.601 232 S HA 0.472 4.946 4.470 0.007 0.000 0.244 232 S C 0.228 174.756 174.600 -0.120 0.000 1.001 232 S CA -0.906 57.192 58.200 -0.169 0.000 0.984 232 S CB -0.543 62.581 63.200 -0.125 0.000 0.842 232 S HN 0.411 nan 8.310 nan 0.000 0.474 233 M N 2.033 121.544 119.600 -0.149 0.000 2.241 233 M HA 0.332 4.816 4.480 0.007 0.000 0.335 233 M C -1.559 174.751 176.300 0.018 0.000 1.122 233 M CA -1.938 53.325 55.300 -0.063 0.000 1.164 233 M CB 0.657 33.201 32.600 -0.094 0.000 1.459 233 M HN -0.026 nan 8.290 nan 0.000 0.461 234 P HA -0.182 nan 4.420 nan 0.000 0.215 234 P C -0.145 177.185 177.300 0.049 0.000 1.163 234 P CA 1.468 64.587 63.100 0.032 0.000 0.894 234 P CB 0.139 31.855 31.700 0.027 0.000 0.791 235 D N -3.216 117.234 120.400 0.083 0.000 2.388 235 D HA 0.038 4.682 4.640 0.007 0.000 0.221 235 D C 0.140 176.538 176.300 0.163 0.000 1.133 235 D CA -0.243 53.817 54.000 0.101 0.000 0.831 235 D CB -0.665 40.200 40.800 0.109 0.000 0.962 235 D HN 0.239 nan 8.370 nan 0.000 0.502 236 Y N 2.232 122.544 120.300 0.020 0.000 2.359 236 Y HA 0.168 4.723 4.550 0.007 0.000 0.330 236 Y C -0.015 175.675 175.900 -0.350 0.000 1.143 236 Y CA -0.070 58.005 58.100 -0.041 0.000 1.318 236 Y CB 0.564 38.984 38.460 -0.067 0.000 1.234 236 Y HN -0.347 nan 8.280 nan 0.000 0.522 237 K N 7.413 126.822 120.400 -1.651 0.000 2.426 237 K HA 0.266 4.590 4.320 0.007 0.000 0.254 237 K C -2.386 173.470 176.600 -1.241 0.000 0.936 237 K CA -1.970 53.611 56.287 -1.176 0.000 0.801 237 K CB 1.622 33.487 32.500 -1.058 0.000 1.139 237 K HN 0.385 nan 8.250 nan 0.000 0.424 238 P HA -0.187 nan 4.420 nan 0.000 0.218 238 P C 0.930 178.079 177.300 -0.250 0.000 1.146 238 P CA 1.334 64.307 63.100 -0.211 0.000 0.813 238 P CB 0.233 31.892 31.700 -0.068 0.000 0.778 239 S N -2.765 112.751 115.700 -0.307 0.000 2.650 239 S HA 0.050 4.524 4.470 0.007 0.000 0.219 239 S C 0.494 175.037 174.600 -0.095 0.000 0.960 239 S CA -0.382 57.710 58.200 -0.179 0.000 0.925 239 S CB -1.116 62.004 63.200 -0.134 0.000 0.775 239 S HN -0.164 nan 8.310 nan 0.000 0.525 240 F N 3.682 123.540 119.950 -0.153 0.000 2.563 240 F HA 0.351 4.882 4.527 0.007 0.000 0.363 240 F C -1.930 173.698 175.800 -0.287 0.000 1.123 240 F CA -2.606 55.327 58.000 -0.112 0.000 1.307 240 F CB -0.664 38.319 39.000 -0.029 0.000 1.115 240 F HN 0.072 nan 8.300 nan 0.000 0.592 241 P HA 0.036 nan 4.420 nan 0.000 0.267 241 P C -1.022 175.882 177.300 -0.660 0.000 1.200 241 P CA -0.106 62.562 63.100 -0.720 0.000 0.772 241 P CB 0.341 31.161 31.700 -1.467 0.000 0.855 242 K N 2.467 122.554 120.400 -0.522 0.000 2.299 242 K HA 0.231 4.555 4.320 0.007 0.000 0.268 242 K C -0.474 175.953 176.600 -0.289 0.000 1.075 242 K CA -0.294 55.821 56.287 -0.288 0.000 0.936 242 K CB 0.697 33.103 32.500 -0.156 0.000 1.228 242 K HN 0.482 nan 8.250 nan 0.000 0.454 243 W N 1.281 122.554 121.300 -0.046 0.000 2.381 243 W HA 0.387 5.051 4.660 0.007 0.000 0.329 243 W C 0.405 176.932 176.519 0.014 0.000 1.157 243 W CA -1.007 56.333 57.345 -0.008 0.000 1.240 243 W CB 1.238 30.709 29.460 0.018 0.000 1.199 243 W HN 0.465 nan 8.180 nan 0.000 0.579 244 A N 3.165 126.144 122.820 0.264 0.000 2.354 244 A HA 0.376 4.700 4.320 0.007 0.000 0.269 244 A C 0.299 177.998 177.584 0.191 0.000 1.109 244 A CA -0.577 51.567 52.037 0.178 0.000 0.800 244 A CB 0.368 19.444 19.000 0.125 0.000 1.045 244 A HN 0.685 nan 8.150 nan 0.000 0.489 245 R N 1.760 122.364 120.500 0.173 0.000 2.537 245 R HA 0.116 4.460 4.340 0.007 0.000 0.280 245 R C -0.184 176.195 176.300 0.132 0.000 1.058 245 R CA 0.219 56.425 56.100 0.177 0.000 1.057 245 R CB 0.281 30.698 30.300 0.195 0.000 0.973 245 R HN 0.863 nan 8.270 nan 0.000 0.438 246 Q N 1.674 121.538 119.800 0.107 0.000 2.256 246 Q HA 0.090 4.434 4.340 0.007 0.000 0.232 246 Q C -0.674 175.377 176.000 0.084 0.000 0.965 246 Q CA -0.655 55.185 55.803 0.062 0.000 0.908 246 Q CB 0.941 29.680 28.738 0.000 0.000 1.209 246 Q HN 0.562 nan 8.270 nan 0.000 0.489 247 D N 0.471 120.907 120.400 0.059 0.000 2.443 247 D HA -0.048 4.596 4.640 0.007 0.000 0.239 247 D C 0.139 176.477 176.300 0.062 0.000 1.136 247 D CA 0.534 54.584 54.000 0.083 0.000 0.879 247 D CB 0.541 41.366 40.800 0.041 0.000 1.195 247 D HN 0.465 nan 8.370 nan 0.000 0.443 248 F N 0.732 120.653 119.950 -0.048 0.000 2.456 248 F HA -0.166 4.365 4.527 0.007 0.000 0.298 248 F C 2.566 178.307 175.800 -0.099 0.000 1.104 248 F CA 0.644 58.592 58.000 -0.087 0.000 1.435 248 F CB 0.256 39.196 39.000 -0.099 0.000 1.078 248 F HN 0.334 nan 8.300 nan 0.000 0.546 249 S N -0.415 115.320 115.700 0.058 0.000 2.402 249 S HA -0.213 4.261 4.470 0.007 0.000 0.229 249 S C 1.960 176.522 174.600 -0.062 0.000 1.021 249 S CA 0.935 59.131 58.200 -0.007 0.000 0.974 249 S CB -0.427 62.775 63.200 0.005 0.000 0.800 249 S HN 0.393 nan 8.310 nan 0.000 0.484 250 K N 0.958 121.313 120.400 -0.075 0.000 2.097 250 K HA 0.021 4.345 4.320 0.007 0.000 0.205 250 K C 1.879 178.372 176.600 -0.177 0.000 1.050 250 K CA 1.192 57.416 56.287 -0.106 0.000 0.938 250 K CB -0.195 32.253 32.500 -0.086 0.000 0.718 250 K HN 0.307 nan 8.250 nan 0.000 0.442 251 V N 0.704 120.456 119.914 -0.270 0.000 2.323 251 V HA -0.128 3.996 4.120 0.007 0.000 0.244 251 V C 1.382 177.255 176.094 -0.369 0.000 1.041 251 V CA 1.526 63.587 62.300 -0.397 0.000 1.025 251 V CB 0.527 31.931 31.823 -0.698 0.000 0.656 251 V HN 0.346 nan 8.190 nan 0.000 0.451 252 V N -1.635 118.083 119.914 -0.328 0.000 2.699 252 V HA 0.459 4.583 4.120 0.007 0.000 0.311 252 V C -2.626 173.353 176.094 -0.192 0.000 1.160 252 V CA -1.941 60.190 62.300 -0.281 0.000 1.313 252 V CB 0.117 31.734 31.823 -0.344 0.000 1.553 252 V HN 0.312 nan 8.190 nan 0.000 0.630 253 P HA 0.393 nan 4.420 nan 0.000 0.276 253 P C -2.496 174.739 177.300 -0.109 0.000 1.230 253 P CA -1.188 61.847 63.100 -0.108 0.000 0.776 253 P CB 1.142 32.790 31.700 -0.088 0.000 0.888 254 P HA 0.261 nan 4.420 nan 0.000 0.239 254 P C -0.508 176.759 177.300 -0.055 0.000 1.880 254 P CA -0.650 62.414 63.100 -0.060 0.000 1.088 254 P CB 0.155 31.830 31.700 -0.041 0.000 1.721 255 L N 2.407 123.574 121.223 -0.093 0.000 2.416 255 L HA 0.201 4.545 4.340 0.007 0.000 0.272 255 L C 0.518 177.357 176.870 -0.051 0.000 1.161 255 L CA 0.234 55.017 54.840 -0.095 0.000 0.845 255 L CB 0.142 42.069 42.059 -0.220 0.000 1.119 255 L HN 0.122 nan 8.230 nan 0.000 0.464 256 D N 1.705 122.106 120.400 0.003 0.000 2.398 256 D HA 0.034 4.678 4.640 0.007 0.000 0.247 256 D C 0.790 177.090 176.300 -0.001 0.000 1.227 256 D CA -0.226 53.790 54.000 0.026 0.000 0.980 256 D CB 0.458 41.311 40.800 0.089 0.000 1.106 256 D HN 0.575 nan 8.370 nan 0.000 0.493 257 E N -0.557 119.654 120.200 0.019 0.000 2.085 257 E HA -0.194 4.161 4.350 0.007 0.000 0.194 257 E C 1.237 177.845 176.600 0.013 0.000 0.994 257 E CA 1.540 57.945 56.400 0.008 0.000 0.801 257 E CB -0.231 29.480 29.700 0.019 0.000 0.743 257 E HN 0.461 nan 8.360 nan 0.000 0.453 258 D N -0.802 119.643 120.400 0.075 0.000 2.104 258 D HA -0.131 4.513 4.640 0.007 0.000 0.194 258 D C 1.884 178.118 176.300 -0.110 0.000 0.994 258 D CA 1.501 55.600 54.000 0.166 0.000 0.830 258 D CB -0.788 40.210 40.800 0.329 0.000 0.959 258 D HN 0.370 nan 8.370 nan 0.000 0.452 259 G N 0.708 109.273 108.800 -0.391 0.000 2.446 259 G HA2 -0.303 3.661 3.960 0.007 0.000 0.217 259 G HA3 -0.303 3.661 3.960 0.007 0.000 0.217 259 G C 1.773 176.390 174.900 -0.471 0.000 1.168 259 G CA 0.610 45.126 45.100 -0.975 0.000 0.771 259 G HN 0.230 nan 8.290 nan 0.000 0.551 260 R N -0.036 120.309 120.500 -0.259 0.000 2.092 260 R HA 0.003 4.347 4.340 0.007 0.000 0.231 260 R C 2.949 179.123 176.300 -0.209 0.000 1.119 260 R CA 1.187 57.191 56.100 -0.159 0.000 0.970 260 R CB -0.347 29.921 30.300 -0.053 0.000 0.864 260 R HN 0.416 nan 8.270 nan 0.000 0.440 261 S N 0.892 116.505 115.700 -0.146 0.000 2.348 261 S HA -0.142 4.332 4.470 0.007 0.000 0.221 261 S C 1.889 176.407 174.600 -0.136 0.000 1.033 261 S CA 1.162 59.314 58.200 -0.080 0.000 1.010 261 S CB -0.212 63.053 63.200 0.109 0.000 0.891 261 S HN 0.229 nan 8.310 nan 0.000 0.442 262 L N 1.590 122.607 121.223 -0.342 0.000 1.989 262 L HA 0.004 4.348 4.340 0.007 0.000 0.211 262 L C 2.251 178.960 176.870 -0.268 0.000 1.071 262 L CA 2.023 56.527 54.840 -0.559 0.000 0.749 262 L CB -1.148 40.337 42.059 -0.958 0.000 0.890 262 L HN 0.474 nan 8.230 nan 0.000 0.431 263 L N -0.341 120.780 121.223 -0.170 0.000 2.043 263 L HA -0.244 4.100 4.340 0.007 0.000 0.212 263 L C 2.729 179.454 176.870 -0.241 0.000 1.075 263 L CA 2.338 57.132 54.840 -0.076 0.000 0.752 263 L CB -0.971 41.049 42.059 -0.064 0.000 0.891 263 L HN 0.618 nan 8.230 nan 0.000 0.432 264 S N -1.437 113.961 115.700 -0.503 0.000 2.383 264 S HA -0.274 4.201 4.470 0.007 0.000 0.229 264 S C 1.838 176.010 174.600 -0.714 0.000 1.030 264 S CA 1.434 59.157 58.200 -0.794 0.000 1.002 264 S CB -0.740 61.888 63.200 -0.953 0.000 0.829 264 S HN 0.698 nan 8.310 nan 0.000 0.467 265 Q N 0.401 119.872 119.800 -0.549 0.000 2.245 265 Q HA 0.194 4.539 4.340 0.007 0.000 0.201 265 Q C 2.092 177.911 176.000 -0.301 0.000 0.955 265 Q CA 0.982 56.449 55.803 -0.559 0.000 0.870 265 Q CB -0.337 28.308 28.738 -0.155 0.000 0.945 265 Q HN 0.631 nan 8.270 nan 0.000 0.461 266 M N -0.046 119.435 119.600 -0.197 0.000 2.492 266 M HA -0.025 4.459 4.480 0.007 0.000 0.262 266 M C 1.132 177.366 176.300 -0.110 0.000 1.090 266 M CA 0.980 56.231 55.300 -0.082 0.000 1.110 266 M CB 0.331 32.908 32.600 -0.039 0.000 1.407 266 M HN 0.120 nan 8.290 nan 0.000 0.470 267 L N -0.981 120.102 121.223 -0.235 0.000 2.910 267 L HA 0.196 4.540 4.340 0.007 0.000 0.252 267 L C -0.007 176.852 176.870 -0.019 0.000 1.195 267 L CA -0.500 54.163 54.840 -0.294 0.000 1.003 267 L CB -0.407 41.419 42.059 -0.388 0.000 1.328 267 L HN 0.149 nan 8.230 nan 0.000 0.540 268 H N -0.473 118.611 119.070 0.023 0.000 3.001 268 H HA -0.035 4.525 4.556 0.007 0.000 0.334 268 H C 0.711 176.056 175.328 0.027 0.000 1.034 268 H CA 0.606 56.660 56.048 0.010 0.000 1.420 268 H CB 0.573 30.332 29.762 -0.006 0.000 1.405 268 H HN 0.118 nan 8.280 nan 0.000 0.593 269 Y N 0.442 120.797 120.300 0.092 0.000 2.181 269 Y HA -0.191 4.363 4.550 0.007 0.000 0.288 269 Y C 1.429 176.676 175.900 -1.089 0.000 1.146 269 Y CA 0.953 58.846 58.100 -0.344 0.000 1.164 269 Y CB 0.353 38.724 38.460 -0.148 0.000 0.982 269 Y HN 0.537 nan 8.280 nan 0.000 0.515 270 D N 0.781 120.795 120.400 -0.644 0.000 2.338 270 D HA 0.016 4.661 4.640 0.007 0.000 0.255 270 D C -1.917 174.169 176.300 -0.358 0.000 1.237 270 D CA -2.142 51.387 54.000 -0.785 0.000 0.883 270 D CB 1.195 41.818 40.800 -0.294 0.000 1.087 270 D HN 0.033 nan 8.370 nan 0.000 0.485 271 P HA -0.122 nan 4.420 nan 0.000 0.219 271 P C 0.373 177.673 177.300 0.001 0.000 1.146 271 P CA 1.088 64.150 63.100 -0.064 0.000 0.808 271 P CB 0.194 31.912 31.700 0.029 0.000 0.779 272 N N -0.696 118.005 118.700 0.001 0.000 2.494 272 N HA -0.030 4.714 4.740 0.007 0.000 0.182 272 N C 1.424 176.941 175.510 0.012 0.000 1.076 272 N CA 0.635 53.698 53.050 0.023 0.000 0.908 272 N CB -0.178 38.333 38.487 0.040 0.000 0.967 272 N HN 0.245 nan 8.380 nan 0.000 0.449 273 K N 0.142 120.533 120.400 -0.015 0.000 2.335 273 K HA 0.124 4.448 4.320 0.007 0.000 0.195 273 K C 0.452 177.124 176.600 0.121 0.000 1.058 273 K CA -0.221 56.052 56.287 -0.025 0.000 0.988 273 K CB 0.462 32.843 32.500 -0.198 0.000 0.880 273 K HN 0.030 nan 8.250 nan 0.000 0.513 274 R N 2.265 122.853 120.500 0.148 0.000 2.537 274 R HA 0.029 4.373 4.340 0.007 0.000 0.281 274 R C -0.015 176.374 176.300 0.148 0.000 0.988 274 R CA 0.017 56.234 56.100 0.196 0.000 1.077 274 R CB 0.157 30.547 30.300 0.151 0.000 0.932 274 R HN 0.124 nan 8.270 nan 0.000 0.409 275 I N 3.374 124.027 120.570 0.138 0.000 2.752 275 I HA -0.081 4.093 4.170 0.007 0.000 0.287 275 I C 0.426 176.606 176.117 0.104 0.000 1.188 275 I CA 0.459 61.829 61.300 0.116 0.000 1.427 275 I CB 0.753 38.817 38.000 0.105 0.000 1.365 275 I HN 0.813 nan 8.210 nan 0.000 0.585 276 S N 5.740 121.499 115.700 0.097 0.000 2.645 276 S HA 0.398 4.872 4.470 0.007 0.000 0.266 276 S C 1.055 175.722 174.600 0.111 0.000 1.258 276 S CA -0.190 58.068 58.200 0.096 0.000 0.990 276 S CB 1.573 64.819 63.200 0.077 0.000 0.967 276 S HN 0.806 nan 8.310 nan 0.000 0.556 277 A N 1.113 124.014 122.820 0.136 0.000 1.902 277 A HA -0.050 4.274 4.320 0.007 0.000 0.217 277 A C 2.150 179.757 177.584 0.039 0.000 1.181 277 A CA 1.852 53.943 52.037 0.091 0.000 0.623 277 A CB -0.996 18.062 19.000 0.097 0.000 0.818 277 A HN 0.845 nan 8.150 nan 0.000 0.443 278 K N -0.045 120.385 120.400 0.051 0.000 2.002 278 K HA 0.005 4.329 4.320 0.007 0.000 0.209 278 K C 2.099 178.737 176.600 0.062 0.000 1.048 278 K CA 1.579 57.886 56.287 0.033 0.000 0.930 278 K CB -0.517 32.006 32.500 0.038 0.000 0.714 278 K HN 0.346 nan 8.250 nan 0.000 0.438 279 A N 0.391 123.263 122.820 0.086 0.000 1.933 279 A HA -0.058 4.266 4.320 0.007 0.000 0.218 279 A C 2.316 180.003 177.584 0.172 0.000 1.175 279 A CA 1.928 54.033 52.037 0.114 0.000 0.628 279 A CB -0.995 18.070 19.000 0.108 0.000 0.814 279 A HN 0.398 nan 8.150 nan 0.000 0.444 280 A N -0.041 122.883 122.820 0.175 0.000 1.940 280 A HA -0.094 4.230 4.320 0.007 0.000 0.219 280 A C 2.082 179.892 177.584 0.378 0.000 1.176 280 A CA 1.543 53.736 52.037 0.261 0.000 0.631 280 A CB -0.656 18.458 19.000 0.191 0.000 0.814 280 A HN 0.497 nan 8.150 nan 0.000 0.446 281 L N -1.138 120.188 121.223 0.173 0.000 2.265 281 L HA -0.154 4.190 4.340 0.007 0.000 0.215 281 L C 2.658 179.735 176.870 0.345 0.000 1.117 281 L CA 0.873 55.772 54.840 0.097 0.000 0.782 281 L CB -0.342 41.626 42.059 -0.151 0.000 0.914 281 L HN 0.440 nan 8.230 nan 0.000 0.441 282 A N -2.355 120.643 122.820 0.297 0.000 2.275 282 A HA -0.029 4.295 4.320 0.007 0.000 0.212 282 A C 0.955 178.716 177.584 0.295 0.000 1.201 282 A CA -0.169 52.025 52.037 0.262 0.000 0.843 282 A CB -0.507 18.589 19.000 0.160 0.000 0.873 282 A HN 0.298 nan 8.150 nan 0.000 0.492 283 H N 0.826 120.076 119.070 0.299 0.000 2.897 283 H HA 0.073 4.633 4.556 0.007 0.000 0.347 283 H C -1.750 173.689 175.328 0.185 0.000 1.068 283 H CA -0.981 55.197 56.048 0.217 0.000 1.426 283 H CB 1.090 30.978 29.762 0.211 0.000 1.410 283 H HN 0.009 nan 8.280 nan 0.000 0.597 284 P HA -0.156 nan 4.420 nan 0.000 0.223 284 P C 1.456 178.876 177.300 0.199 0.000 1.144 284 P CA 0.952 64.098 63.100 0.076 0.000 0.783 284 P CB -0.268 31.406 31.700 -0.043 0.000 0.771 285 F N -0.816 119.254 119.950 0.199 0.000 2.202 285 F HA -0.202 4.329 4.527 0.007 0.000 0.301 285 F C 1.310 176.911 175.800 -0.332 0.000 1.082 285 F CA 1.189 59.082 58.000 -0.177 0.000 1.313 285 F CB -0.183 38.503 39.000 -0.523 0.000 1.024 285 F HN -0.179 nan 8.300 nan 0.000 0.495 286 F N -0.058 119.910 119.950 0.031 0.000 2.765 286 F HA 0.038 4.569 4.527 0.007 0.000 0.302 286 F C 2.186 177.857 175.800 -0.215 0.000 1.111 286 F CA 0.025 57.904 58.000 -0.201 0.000 1.359 286 F CB -1.004 37.960 39.000 -0.060 0.000 1.097 286 F HN 0.044 nan 8.300 nan 0.000 0.577 287 Q N 1.539 121.345 119.800 0.011 0.000 2.082 287 Q HA -0.250 4.094 4.340 0.007 0.000 0.211 287 Q C 0.729 176.683 176.000 -0.076 0.000 1.002 287 Q CA 2.294 58.087 55.803 -0.016 0.000 0.868 287 Q CB -0.365 28.369 28.738 -0.007 0.000 0.931 287 Q HN 0.498 nan 8.270 nan 0.000 0.414 288 D N -0.110 120.219 120.400 -0.118 0.000 2.561 288 D HA 0.062 4.706 4.640 0.007 0.000 0.232 288 D C 0.152 176.349 176.300 -0.172 0.000 1.198 288 D CA -0.304 53.620 54.000 -0.126 0.000 0.826 288 D CB -0.260 40.475 40.800 -0.108 0.000 0.992 288 D HN -0.017 nan 8.370 nan 0.000 0.490 289 V N 1.198 120.981 119.914 -0.219 0.000 2.637 289 V HA 0.416 4.540 4.120 0.007 0.000 0.296 289 V C 0.349 176.307 176.094 -0.226 0.000 1.046 289 V CA 0.620 62.753 62.300 -0.278 0.000 1.066 289 V CB 0.862 32.371 31.823 -0.523 0.000 0.968 289 V HN 0.629 nan 8.190 nan 0.000 0.483 290 T N 3.203 117.653 114.554 -0.173 0.000 2.716 290 T HA 0.493 4.847 4.350 0.007 0.000 0.286 290 T C -0.611 174.034 174.700 -0.092 0.000 1.052 290 T CA -0.878 61.151 62.100 -0.118 0.000 1.024 290 T CB 1.655 70.469 68.868 -0.091 0.000 1.349 290 T HN 0.645 nan 8.240 nan 0.000 0.525 291 K N 1.811 122.175 120.400 -0.060 0.000 2.562 291 K HA 0.440 4.764 4.320 0.007 0.000 0.206 291 K C -2.646 173.927 176.600 -0.044 0.000 1.033 291 K CA -1.693 54.571 56.287 -0.039 0.000 1.029 291 K CB 0.356 32.851 32.500 -0.008 0.000 1.393 291 K HN 0.399 nan 8.250 nan 0.000 0.539 292 P HA -0.019 nan 4.420 nan 0.000 0.272 292 P C -0.763 176.506 177.300 -0.053 0.000 1.230 292 P CA -0.634 62.429 63.100 -0.061 0.000 0.788 292 P CB 0.738 32.390 31.700 -0.081 0.000 0.949 293 V N -0.566 119.334 119.914 -0.024 0.000 2.481 293 V HA 0.610 4.734 4.120 0.007 0.000 0.286 293 V C -2.121 173.978 176.094 0.008 0.000 1.042 293 V CA -1.989 60.305 62.300 -0.009 0.000 0.928 293 V CB 0.717 32.542 31.823 0.004 0.000 0.986 293 V HN 0.468 nan 8.190 nan 0.000 0.462 294 P HA 0.250 nan 4.420 nan 0.000 0.279 294 P C -0.813 176.554 177.300 0.112 0.000 1.252 294 P CA -0.298 62.834 63.100 0.053 0.000 0.811 294 P CB 0.698 32.297 31.700 -0.168 0.000 1.035 295 H N 2.899 122.056 119.070 0.144 0.000 2.820 295 H HA 0.303 4.863 4.556 0.007 0.000 0.278 295 H C -0.875 174.570 175.328 0.195 0.000 1.142 295 H CA -0.300 55.825 56.048 0.129 0.000 1.346 295 H CB -0.081 29.750 29.762 0.115 0.000 1.438 295 H HN 0.280 nan 8.280 nan 0.000 0.473 296 L N 5.793 126.884 121.223 -0.220 0.000 2.322 296 L HA 0.461 4.805 4.340 0.007 0.000 0.281 296 L C 0.243 176.964 176.870 -0.248 0.000 1.014 296 L CA -0.829 53.927 54.840 -0.139 0.000 0.815 296 L CB 1.969 43.949 42.059 -0.132 0.000 1.247 296 L HN 0.509 nan 8.230 nan 0.000 0.421 297 R N 3.977 124.403 120.500 -0.123 0.000 2.246 297 R HA 0.590 4.934 4.340 0.007 0.000 0.332 297 R C -0.725 175.568 176.300 -0.012 0.000 0.974 297 R CA -0.418 55.633 56.100 -0.082 0.000 0.837 297 R CB 1.088 31.375 30.300 -0.022 0.000 1.145 297 R HN 0.492 nan 8.270 nan 0.000 0.467 298 L N 0.000 121.213 121.223 -0.016 0.000 2.949 298 L HA 0.000 4.344 4.340 0.007 0.000 0.249 298 L CA 0.000 54.861 54.840 0.034 0.000 0.813 298 L CB 0.000 42.073 42.059 0.023 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502