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 1zhb_1_J DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.918 177.300 -0.636 0.000 1.155 2 P CA 0.000 62.931 63.100 -0.282 0.000 0.800 2 P CB 0.000 31.600 31.700 -0.167 0.000 0.726 3 H N -0.128 118.900 119.070 -0.069 0.000 2.977 3 H HA 0.820 5.376 4.556 0.000 0.000 0.350 3 H C -0.618 174.675 175.328 -0.057 0.000 1.238 3 H CA -0.504 55.478 56.048 -0.110 0.000 1.124 3 H CB 2.462 32.067 29.762 -0.262 0.000 1.866 3 H HN 0.659 nan 8.280 nan 0.000 0.550 4 S N 0.627 116.384 115.700 0.096 0.000 2.565 4 S HA 0.603 5.073 4.470 0.000 0.000 0.269 4 S C -0.962 173.697 174.600 0.098 0.000 1.153 4 S CA -0.935 57.318 58.200 0.089 0.000 0.835 4 S CB 2.758 65.993 63.200 0.058 0.000 1.122 4 S HN 0.623 nan 8.310 nan 0.000 0.462 5 M N 1.642 121.334 119.600 0.154 0.000 2.518 5 M HA 0.731 5.211 4.480 0.000 0.000 0.300 5 M C -1.733 174.740 176.300 0.290 0.000 1.175 5 M CA -0.388 55.044 55.300 0.219 0.000 0.890 5 M CB 1.804 34.583 32.600 0.298 0.000 1.710 5 M HN 0.813 nan 8.290 nan 0.000 0.453 6 R N 2.440 123.135 120.500 0.325 0.000 2.698 6 R HA 0.468 4.808 4.340 0.000 0.000 0.275 6 R C -2.209 174.336 176.300 0.409 0.000 1.001 6 R CA -0.593 55.738 56.100 0.384 0.000 0.896 6 R CB 1.939 32.343 30.300 0.173 0.000 1.218 6 R HN 0.736 nan 8.270 nan 0.000 0.462 7 Y N 1.433 122.016 120.300 0.471 0.000 2.331 7 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 7 Y C -0.475 175.792 175.900 0.612 0.000 0.960 7 Y CA -0.667 57.699 58.100 0.443 0.000 1.130 7 Y CB 1.462 40.116 38.460 0.323 0.000 1.164 7 Y HN 0.322 nan 8.280 nan 0.000 0.458 8 F N 2.650 122.781 119.950 0.302 0.000 2.347 8 F HA 0.430 4.957 4.527 0.000 0.000 0.366 8 F C -0.015 175.872 175.800 0.145 0.000 1.107 8 F CA -1.573 56.563 58.000 0.228 0.000 1.058 8 F CB 1.194 40.358 39.000 0.273 0.000 1.236 8 F HN 0.429 nan 8.300 nan 0.000 0.456 9 E N 1.446 121.792 120.200 0.244 0.000 2.183 9 E HA 0.644 4.994 4.350 0.000 0.000 0.271 9 E C -0.767 175.849 176.600 0.028 0.000 0.919 9 E CA -0.672 55.755 56.400 0.046 0.000 0.781 9 E CB 2.034 31.801 29.700 0.112 0.000 1.140 9 E HN 0.363 nan 8.360 nan 0.000 0.402 10 T N 1.120 115.583 114.554 -0.151 0.000 2.886 10 T HA 0.651 5.002 4.350 0.000 0.000 0.292 10 T C -1.148 173.530 174.700 -0.037 0.000 1.012 10 T CA -0.749 61.354 62.100 0.005 0.000 0.982 10 T CB 1.572 70.455 68.868 0.026 0.000 1.018 10 T HN 0.468 nan 8.240 nan 0.000 0.451 11 A N 2.316 125.262 122.820 0.210 0.000 2.319 11 A HA 0.793 5.113 4.320 0.000 0.000 0.310 11 A C -0.243 177.485 177.584 0.240 0.000 1.152 11 A CA -0.802 51.396 52.037 0.268 0.000 0.783 11 A CB 0.759 20.041 19.000 0.471 0.000 1.184 11 A HN 0.976 nan 8.150 nan 0.000 0.474 12 V N 1.351 121.363 119.914 0.164 0.000 2.495 12 V HA 0.878 4.999 4.120 0.000 0.000 0.298 12 V C 0.036 176.205 176.094 0.126 0.000 1.031 12 V CA -0.155 62.225 62.300 0.133 0.000 0.871 12 V CB 1.018 32.887 31.823 0.077 0.000 0.988 12 V HN 1.212 nan 8.190 nan 0.000 0.432 13 S N 5.061 120.844 115.700 0.139 0.000 2.549 13 S HA 0.828 5.298 4.470 0.000 0.000 0.297 13 S C -0.449 174.198 174.600 0.079 0.000 1.115 13 S CA -0.941 57.334 58.200 0.125 0.000 1.059 13 S CB 1.797 65.100 63.200 0.173 0.000 1.046 13 S HN 0.923 nan 8.310 nan 0.000 0.506 14 R N 1.055 121.589 120.500 0.056 0.000 2.725 14 R HA 0.480 4.820 4.340 0.000 0.000 0.277 14 R C -3.135 173.179 176.300 0.022 0.000 0.987 14 R CA -2.324 53.786 56.100 0.018 0.000 0.901 14 R CB 1.769 32.074 30.300 0.008 0.000 1.207 14 R HN 0.427 nan 8.270 nan 0.000 0.463 15 P HA -0.038 nan 4.420 nan 0.000 0.258 15 P C 0.593 177.902 177.300 0.015 0.000 1.187 15 P CA 1.203 64.311 63.100 0.013 0.000 0.767 15 P CB 0.381 32.079 31.700 -0.002 0.000 0.770 16 G N 2.402 111.216 108.800 0.022 0.000 2.189 16 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 16 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 16 G C 0.028 174.939 174.900 0.017 0.000 0.975 16 G CA -0.299 44.812 45.100 0.018 0.000 0.644 16 G HN 0.530 nan 8.290 nan 0.000 0.537 17 L N 0.867 122.103 121.223 0.022 0.000 2.410 17 L HA 0.501 4.841 4.340 0.000 0.000 0.273 17 L C 1.712 178.599 176.870 0.029 0.000 1.144 17 L CA 0.893 55.748 54.840 0.023 0.000 0.863 17 L CB 1.118 43.194 42.059 0.028 0.000 1.140 17 L HN 0.397 nan 8.230 nan 0.000 0.463 18 E N 2.816 123.030 120.200 0.024 0.000 2.023 18 E HA -0.134 4.216 4.350 0.000 0.000 0.196 18 E C -0.075 176.543 176.600 0.030 0.000 1.003 18 E CA 1.554 57.968 56.400 0.023 0.000 0.809 18 E CB 0.259 29.970 29.700 0.018 0.000 0.755 18 E HN 0.576 nan 8.360 nan 0.000 0.449 19 E N 0.207 120.429 120.200 0.036 0.000 2.281 19 E HA 0.391 4.741 4.350 0.000 0.000 0.262 19 E C -2.364 174.275 176.600 0.065 0.000 0.933 19 E CA -2.597 53.832 56.400 0.049 0.000 0.809 19 E CB 1.105 30.834 29.700 0.047 0.000 1.242 19 E HN 0.114 nan 8.360 nan 0.000 0.418 20 P HA 0.284 nan 4.420 nan 0.000 0.279 20 P C -0.450 176.921 177.300 0.120 0.000 1.252 20 P CA -0.527 62.639 63.100 0.110 0.000 0.811 20 P CB 0.848 32.636 31.700 0.146 0.000 1.035 21 R N 1.760 122.327 120.500 0.113 0.000 2.254 21 R HA 0.289 4.630 4.340 0.000 0.000 0.318 21 R C -1.272 175.122 176.300 0.157 0.000 1.031 21 R CA -0.512 55.652 56.100 0.107 0.000 0.905 21 R CB 0.140 30.472 30.300 0.053 0.000 1.050 21 R HN 0.514 nan 8.270 nan 0.000 0.456 22 Y N 5.735 126.059 120.300 0.041 0.000 2.335 22 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 22 Y C -1.061 174.864 175.900 0.041 0.000 0.977 22 Y CA -0.809 57.295 58.100 0.007 0.000 1.114 22 Y CB 0.914 39.383 38.460 0.014 0.000 1.182 22 Y HN 0.473 nan 8.280 nan 0.000 0.463 23 I N 5.211 125.387 120.570 -0.658 0.000 2.466 23 I HA 0.336 4.506 4.170 0.000 0.000 0.289 23 I C -0.703 174.966 176.117 -0.748 0.000 1.026 23 I CA -0.728 60.251 61.300 -0.536 0.000 1.078 23 I CB 2.048 39.908 38.000 -0.234 0.000 1.249 23 I HN 0.544 nan 8.210 nan 0.000 0.429 24 S N 5.175 120.545 115.700 -0.549 0.000 2.482 24 S HA 0.798 5.268 4.470 0.000 0.000 0.303 24 S C -0.954 173.620 174.600 -0.042 0.000 1.091 24 S CA -0.451 57.617 58.200 -0.221 0.000 1.057 24 S CB 1.432 64.610 63.200 -0.037 0.000 1.031 24 S HN 0.320 nan 8.310 nan 0.000 0.485 25 V N 3.506 123.432 119.914 0.020 0.000 2.577 25 V HA 0.738 4.858 4.120 0.000 0.000 0.303 25 V C 0.622 176.515 176.094 -0.335 0.000 1.042 25 V CA -0.660 61.540 62.300 -0.166 0.000 0.872 25 V CB 1.628 33.341 31.823 -0.183 0.000 0.998 25 V HN 0.967 nan 8.190 nan 0.000 0.423 26 G N 2.767 111.149 108.800 -0.697 0.000 2.400 26 G HA2 0.709 4.670 3.960 0.000 0.000 0.333 26 G HA3 0.709 4.670 3.960 0.000 0.000 0.333 26 G C -1.746 172.829 174.900 -0.543 0.000 1.143 26 G CA -0.378 44.149 45.100 -0.955 0.000 0.914 26 G HN 0.487 nan 8.290 nan 0.000 0.480 27 Y N 0.015 120.367 120.300 0.086 0.000 2.477 27 Y HA 0.542 5.093 4.550 0.000 0.000 0.347 27 Y C -0.139 175.810 175.900 0.082 0.000 0.981 27 Y CA -0.975 57.234 58.100 0.182 0.000 1.033 27 Y CB 2.686 41.098 38.460 -0.079 0.000 1.245 27 Y HN 0.367 nan 8.280 nan 0.000 0.455 28 V N 2.352 122.324 119.914 0.096 0.000 2.495 28 V HA 0.242 4.362 4.120 0.000 0.000 0.298 28 V C -0.579 175.560 176.094 0.075 0.000 1.031 28 V CA -1.143 61.118 62.300 -0.064 0.000 0.871 28 V CB 1.559 33.206 31.823 -0.294 0.000 0.988 28 V HN 0.868 nan 8.190 nan 0.000 0.432 29 D N 4.477 124.919 120.400 0.070 0.000 2.706 29 D HA -0.218 4.422 4.640 0.000 0.000 0.230 29 D C 0.979 177.346 176.300 0.113 0.000 1.184 29 D CA 1.266 55.318 54.000 0.087 0.000 0.628 29 D CB -0.791 40.082 40.800 0.121 0.000 1.019 29 D HN 0.817 nan 8.370 nan 0.000 0.415 30 N N -1.914 116.843 118.700 0.095 0.000 2.863 30 N HA -0.226 4.514 4.740 0.000 0.000 0.245 30 N C -0.129 175.535 175.510 0.256 0.000 1.001 30 N CA 1.164 54.248 53.050 0.057 0.000 0.901 30 N CB -0.554 37.907 38.487 -0.042 0.000 1.124 30 N HN 0.507 nan 8.380 nan 0.000 0.582 31 K N 1.598 122.207 120.400 0.347 0.000 2.183 31 K HA 0.203 4.523 4.320 0.000 0.000 0.274 31 K C 0.359 177.200 176.600 0.401 0.000 1.009 31 K CA -0.366 56.150 56.287 0.382 0.000 0.888 31 K CB 1.528 34.216 32.500 0.313 0.000 1.078 31 K HN 0.132 nan 8.250 nan 0.000 0.459 32 E N 2.667 123.036 120.200 0.281 0.000 2.414 32 E HA -0.063 4.287 4.350 0.000 0.000 0.263 32 E C -0.177 176.460 176.600 0.061 0.000 1.000 32 E CA 0.161 56.488 56.400 -0.122 0.000 0.914 32 E CB 0.352 29.920 29.700 -0.221 0.000 0.948 32 E HN 0.540 nan 8.360 nan 0.000 0.444 33 F N 3.414 123.203 119.950 -0.267 0.000 2.856 33 F HA 0.235 4.762 4.527 0.000 0.000 0.338 33 F C -0.568 175.070 175.800 -0.270 0.000 1.005 33 F CA -0.207 57.634 58.000 -0.265 0.000 1.155 33 F CB 0.091 38.947 39.000 -0.240 0.000 1.010 33 F HN 0.158 nan 8.300 nan 0.000 0.587 34 V N -0.458 118.875 119.914 -0.967 0.000 3.130 34 V HA 0.762 4.882 4.120 0.000 0.000 0.310 34 V C -0.964 174.984 176.094 -0.244 0.000 1.158 34 V CA -1.189 60.789 62.300 -0.537 0.000 1.029 34 V CB 2.011 33.452 31.823 -0.636 0.000 1.057 34 V HN 0.400 nan 8.190 nan 0.000 0.436 35 R N 1.054 121.599 120.500 0.076 0.000 2.561 35 R HA 0.642 4.982 4.340 0.000 0.000 0.266 35 R C -2.533 173.765 176.300 -0.004 0.000 1.091 35 R CA -0.478 55.638 56.100 0.027 0.000 0.927 35 R CB 2.361 32.594 30.300 -0.113 0.000 1.240 35 R HN 0.874 nan 8.270 nan 0.000 0.449 36 F N 2.902 122.604 119.950 -0.414 0.000 2.551 36 F HA 0.527 5.054 4.527 0.000 0.000 0.316 36 F C -1.344 174.240 175.800 -0.360 0.000 1.089 36 F CA -0.462 57.211 58.000 -0.544 0.000 0.915 36 F CB 1.936 40.327 39.000 -1.016 0.000 1.186 36 F HN 0.423 nan 8.300 nan 0.000 0.456 37 D N 2.483 122.369 120.400 -0.858 0.000 2.764 37 D HA 0.136 4.776 4.640 0.000 0.000 0.227 37 D C 0.111 176.051 176.300 -0.601 0.000 1.347 37 D CA -0.016 53.680 54.000 -0.507 0.000 0.953 37 D CB 2.109 42.721 40.800 -0.313 0.000 1.476 37 D HN 0.570 nan 8.370 nan 0.000 0.585 38 S N 2.286 117.836 115.700 -0.251 0.000 2.447 38 S HA -0.118 4.352 4.470 0.000 0.000 0.233 38 S C 0.980 175.518 174.600 -0.103 0.000 1.006 38 S CA 0.677 58.825 58.200 -0.087 0.000 0.957 38 S CB 0.165 63.466 63.200 0.168 0.000 0.773 38 S HN 0.372 nan 8.310 nan 0.000 0.507 39 D N 2.245 122.577 120.400 -0.113 0.000 2.349 39 D HA 0.373 5.013 4.640 0.000 0.000 0.224 39 D C 0.803 177.034 176.300 -0.116 0.000 1.029 39 D CA 0.417 54.364 54.000 -0.088 0.000 0.879 39 D CB -0.134 40.627 40.800 -0.065 0.000 0.906 39 D HN 0.591 nan 8.370 nan 0.000 0.528 40 A N 0.440 123.153 122.820 -0.179 0.000 2.386 40 A HA 0.069 4.390 4.320 0.000 0.000 0.248 40 A C 1.446 178.953 177.584 -0.129 0.000 1.082 40 A CA -0.239 51.697 52.037 -0.169 0.000 0.789 40 A CB 0.572 19.431 19.000 -0.234 0.000 1.025 40 A HN 0.074 nan 8.150 nan 0.000 0.490 41 E N 0.292 120.432 120.200 -0.100 0.000 2.106 41 E HA -0.164 4.186 4.350 0.000 0.000 0.192 41 E C 0.045 176.606 176.600 -0.066 0.000 0.984 41 E CA 1.026 57.384 56.400 -0.070 0.000 0.806 41 E CB 0.056 29.721 29.700 -0.058 0.000 0.750 41 E HN 0.648 nan 8.360 nan 0.000 0.458 42 N N 0.974 119.624 118.700 -0.083 0.000 2.800 42 N HA 0.203 4.943 4.740 0.000 0.000 0.240 42 N C -2.818 172.623 175.510 -0.115 0.000 1.096 42 N CA -2.207 50.801 53.050 -0.070 0.000 0.877 42 N CB 1.219 39.674 38.487 -0.053 0.000 1.138 42 N HN -0.146 nan 8.380 nan 0.000 0.509 43 P HA 0.208 nan 4.420 nan 0.000 0.267 43 P C -0.723 176.480 177.300 -0.162 0.000 1.209 43 P CA 0.247 63.171 63.100 -0.294 0.000 0.763 43 P CB 0.502 32.100 31.700 -0.170 0.000 0.816 44 R N 2.075 122.372 120.500 -0.338 0.000 2.664 44 R HA 0.299 4.639 4.340 0.000 0.000 0.260 44 R C -1.273 175.093 176.300 0.109 0.000 1.062 44 R CA -0.712 55.426 56.100 0.064 0.000 0.902 44 R CB 0.846 31.158 30.300 0.021 0.000 1.258 44 R HN 0.252 nan 8.270 nan 0.000 0.465 45 Y N 2.043 122.569 120.300 0.378 0.000 2.544 45 Y HA 0.096 4.646 4.550 0.000 0.000 0.330 45 Y C 0.294 176.241 175.900 0.078 0.000 1.136 45 Y CA 0.744 59.021 58.100 0.295 0.000 1.417 45 Y CB 0.722 39.396 38.460 0.357 0.000 1.229 45 Y HN 0.246 nan 8.280 nan 0.000 0.532 46 E N 6.071 126.341 120.200 0.116 0.000 2.207 46 E HA 0.357 4.707 4.350 0.000 0.000 0.270 46 E C -2.626 173.846 176.600 -0.214 0.000 0.927 46 E CA -2.534 53.751 56.400 -0.193 0.000 0.799 46 E CB 1.227 30.812 29.700 -0.192 0.000 1.172 46 E HN 0.301 nan 8.360 nan 0.000 0.404 47 P HA 0.194 nan 4.420 nan 0.000 0.271 47 P C 0.346 177.521 177.300 -0.207 0.000 1.216 47 P CA -0.046 62.900 63.100 -0.256 0.000 0.776 47 P CB 0.825 32.335 31.700 -0.317 0.000 0.881 48 R N 1.104 121.487 120.500 -0.196 0.000 2.487 48 R HA 0.458 4.798 4.340 0.000 0.000 0.272 48 R C 0.002 176.214 176.300 -0.148 0.000 0.928 48 R CA -0.037 55.962 56.100 -0.168 0.000 1.077 48 R CB 1.027 31.221 30.300 -0.175 0.000 1.265 48 R HN 0.503 nan 8.270 nan 0.000 0.537 49 A N 1.346 124.023 122.820 -0.238 0.000 2.449 49 A HA 0.526 4.846 4.320 0.000 0.000 0.302 49 A C -2.137 175.268 177.584 -0.297 0.000 1.048 49 A CA -1.326 50.573 52.037 -0.230 0.000 0.708 49 A CB 1.769 20.614 19.000 -0.259 0.000 1.274 49 A HN -0.196 nan 8.150 nan 0.000 0.410 50 P HA -0.171 nan 4.420 nan 0.000 0.216 50 P C 1.511 178.819 177.300 0.013 0.000 1.150 50 P CA 1.704 64.791 63.100 -0.020 0.000 0.837 50 P CB -0.248 31.488 31.700 0.060 0.000 0.786 51 W N -0.976 120.364 121.300 0.068 0.000 2.387 51 W HA -0.053 4.607 4.660 0.000 0.000 0.272 51 W C 1.217 177.802 176.519 0.111 0.000 1.224 51 W CA 0.385 57.776 57.345 0.077 0.000 1.210 51 W CB -1.629 27.867 29.460 0.061 0.000 1.125 51 W HN -0.121 nan 8.180 nan 0.000 0.572 52 M N 1.448 120.785 119.600 -0.439 0.000 2.419 52 M HA -0.060 4.420 4.480 0.000 0.000 0.264 52 M C 1.549 177.935 176.300 0.143 0.000 1.082 52 M CA 1.147 56.283 55.300 -0.273 0.000 1.119 52 M CB -1.053 31.294 32.600 -0.423 0.000 1.398 52 M HN 0.082 nan 8.290 nan 0.000 0.453 53 E N -0.019 120.243 120.200 0.103 0.000 2.463 53 E HA -0.182 4.168 4.350 0.000 0.000 0.201 53 E C 1.808 178.531 176.600 0.204 0.000 1.045 53 E CA 0.502 57.001 56.400 0.165 0.000 0.872 53 E CB -0.068 29.661 29.700 0.049 0.000 0.797 53 E HN 0.542 nan 8.360 nan 0.000 0.538 54 Q N 0.521 120.430 119.800 0.182 0.000 2.234 54 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 54 Q C 0.202 176.287 176.000 0.143 0.000 0.980 54 Q CA 0.740 56.642 55.803 0.164 0.000 0.869 54 Q CB 0.107 28.956 28.738 0.185 0.000 0.912 54 Q HN 0.286 nan 8.270 nan 0.000 0.436 55 E N 0.248 120.525 120.200 0.128 0.000 2.343 55 E HA 0.239 4.589 4.350 0.000 0.000 0.269 55 E C 0.066 176.806 176.600 0.233 0.000 1.047 55 E CA -0.024 56.368 56.400 -0.013 0.000 0.874 55 E CB 0.989 30.294 29.700 -0.659 0.000 1.033 55 E HN 0.168 nan 8.360 nan 0.000 0.409 56 G N 1.742 110.645 108.800 0.172 0.000 2.588 56 G HA2 0.214 4.175 3.960 0.000 0.000 0.281 56 G HA3 0.214 4.175 3.960 0.000 0.000 0.281 56 G C -1.705 173.409 174.900 0.356 0.000 1.236 56 G CA -1.026 44.222 45.100 0.246 0.000 0.969 56 G HN 0.264 nan 8.290 nan 0.000 0.504 57 P HA -0.070 nan 4.420 nan 0.000 0.219 57 P C 1.434 178.892 177.300 0.263 0.000 1.146 57 P CA 0.950 64.254 63.100 0.340 0.000 0.808 57 P CB 0.296 32.120 31.700 0.206 0.000 0.779 58 E N -1.585 118.728 120.200 0.188 0.000 2.204 58 E HA -0.207 4.143 4.350 0.000 0.000 0.194 58 E C 1.774 178.429 176.600 0.091 0.000 0.989 58 E CA 0.707 57.184 56.400 0.129 0.000 0.824 58 E CB -0.290 29.479 29.700 0.115 0.000 0.756 58 E HN 0.251 nan 8.360 nan 0.000 0.477 59 Y N -0.491 119.764 120.300 -0.076 0.000 2.153 59 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 59 Y C 1.683 177.394 175.900 -0.315 0.000 1.127 59 Y CA 1.908 59.839 58.100 -0.282 0.000 1.131 59 Y CB -0.672 37.504 38.460 -0.473 0.000 0.995 59 Y HN 0.039 nan 8.280 nan 0.000 0.505 60 W N 0.722 122.061 121.300 0.065 0.000 2.355 60 W HA -0.134 4.526 4.660 0.000 0.000 0.309 60 W C 2.490 178.991 176.519 -0.031 0.000 1.206 60 W CA 1.335 58.670 57.345 -0.017 0.000 1.284 60 W CB -0.681 28.847 29.460 0.113 0.000 1.145 60 W HN 0.123 nan 8.180 nan 0.000 0.502 61 E N 1.077 121.408 120.200 0.219 0.000 2.049 61 E HA -0.232 4.118 4.350 0.000 0.000 0.198 61 E C 2.087 178.709 176.600 0.036 0.000 1.007 61 E CA 1.776 58.251 56.400 0.126 0.000 0.809 61 E CB -0.327 29.439 29.700 0.110 0.000 0.749 61 E HN 0.118 nan 8.360 nan 0.000 0.450 62 R N 0.060 120.532 120.500 -0.047 0.000 2.073 62 R HA -0.112 4.228 4.340 0.000 0.000 0.234 62 R C 2.336 178.548 176.300 -0.146 0.000 1.134 62 R CA 1.491 57.531 56.100 -0.100 0.000 0.952 62 R CB -0.357 29.862 30.300 -0.134 0.000 0.850 62 R HN 0.303 nan 8.270 nan 0.000 0.433 63 E N 0.049 120.089 120.200 -0.267 0.000 2.051 63 E HA -0.129 4.221 4.350 0.000 0.000 0.192 63 E C 2.039 178.686 176.600 0.078 0.000 0.991 63 E CA 1.390 57.641 56.400 -0.249 0.000 0.799 63 E CB -0.362 28.983 29.700 -0.591 0.000 0.748 63 E HN 0.274 nan 8.360 nan 0.000 0.449 64 T N 1.881 116.547 114.554 0.187 0.000 2.685 64 T HA -0.188 4.162 4.350 0.000 0.000 0.268 64 T C 1.829 176.552 174.700 0.038 0.000 1.034 64 T CA 1.321 63.554 62.100 0.222 0.000 1.149 64 T CB -0.070 68.953 68.868 0.259 0.000 0.860 64 T HN 0.086 nan 8.240 nan 0.000 0.449 65 Q N 0.659 120.467 119.800 0.013 0.000 2.079 65 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 65 Q C 2.385 178.344 176.000 -0.069 0.000 0.974 65 Q CA 1.245 57.035 55.803 -0.022 0.000 0.840 65 Q CB -0.357 28.372 28.738 -0.015 0.000 0.898 65 Q HN 0.501 nan 8.270 nan 0.000 0.430 66 K N 0.289 120.644 120.400 -0.075 0.000 2.015 66 K HA -0.221 4.099 4.320 0.000 0.000 0.216 66 K C 2.008 178.526 176.600 -0.136 0.000 1.052 66 K CA 1.662 57.891 56.287 -0.097 0.000 0.937 66 K CB -0.179 32.255 32.500 -0.112 0.000 0.719 66 K HN 0.172 nan 8.250 nan 0.000 0.446 67 A N 1.276 123.992 122.820 -0.174 0.000 1.917 67 A HA -0.249 4.071 4.320 0.000 0.000 0.219 67 A C 1.931 179.150 177.584 -0.607 0.000 1.182 67 A CA 2.057 53.794 52.037 -0.499 0.000 0.633 67 A CB -0.448 17.816 19.000 -1.227 0.000 0.819 67 A HN 0.354 nan 8.150 nan 0.000 0.448 68 K N -0.967 119.193 120.400 -0.400 0.000 2.057 68 K HA -0.079 4.241 4.320 0.000 0.000 0.207 68 K C 2.201 178.703 176.600 -0.163 0.000 1.049 68 K CA 0.995 57.154 56.287 -0.213 0.000 0.931 68 K CB -0.512 31.951 32.500 -0.061 0.000 0.714 68 K HN 0.471 nan 8.250 nan 0.000 0.440 69 G N 1.557 110.281 108.800 -0.127 0.000 2.491 69 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 69 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 69 G C 1.443 176.314 174.900 -0.049 0.000 1.180 69 G CA 0.620 45.680 45.100 -0.066 0.000 0.774 69 G HN 0.206 nan 8.290 nan 0.000 0.562 70 Q N 0.065 119.778 119.800 -0.146 0.000 2.170 70 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 70 Q C 2.341 178.140 176.000 -0.335 0.000 0.976 70 Q CA 1.313 57.043 55.803 -0.121 0.000 0.858 70 Q CB -0.303 28.330 28.738 -0.176 0.000 0.907 70 Q HN 0.766 nan 8.270 nan 0.000 0.433 71 E N 0.242 120.031 120.200 -0.685 0.000 2.085 71 E HA -0.209 4.141 4.350 0.000 0.000 0.194 71 E C 1.854 178.398 176.600 -0.094 0.000 0.994 71 E CA 0.897 56.950 56.400 -0.579 0.000 0.801 71 E CB 0.315 29.831 29.700 -0.307 0.000 0.743 71 E HN 0.222 nan 8.360 nan 0.000 0.453 72 Q N -0.509 119.276 119.800 -0.023 0.000 2.083 72 Q HA -0.166 4.174 4.340 0.000 0.000 0.198 72 Q C 1.728 177.797 176.000 0.116 0.000 0.969 72 Q CA 1.243 57.073 55.803 0.046 0.000 0.838 72 Q CB -0.653 28.102 28.738 0.027 0.000 0.900 72 Q HN 0.487 nan 8.270 nan 0.000 0.436 73 W N 0.417 121.719 121.300 0.003 0.000 2.338 73 W HA -0.205 4.455 4.660 0.000 0.000 0.304 73 W C 1.633 178.170 176.519 0.029 0.000 1.212 73 W CA 1.281 58.634 57.345 0.013 0.000 1.264 73 W CB -0.303 29.179 29.460 0.037 0.000 1.142 73 W HN 0.043 nan 8.180 nan 0.000 0.512 74 F N 0.089 120.196 119.950 0.261 0.000 2.163 74 F HA -0.049 4.478 4.527 0.000 0.000 0.297 74 F C 2.690 178.487 175.800 -0.005 0.000 1.094 74 F CA 1.951 60.070 58.000 0.199 0.000 1.290 74 F CB -1.040 38.139 39.000 0.297 0.000 1.017 74 F HN -0.258 nan 8.300 nan 0.000 0.483 75 R N 0.053 120.648 120.500 0.159 0.000 2.091 75 R HA -0.152 4.188 4.340 0.000 0.000 0.238 75 R C 2.093 178.350 176.300 -0.071 0.000 1.136 75 R CA 1.683 57.813 56.100 0.051 0.000 0.959 75 R CB -0.496 29.829 30.300 0.042 0.000 0.856 75 R HN 0.149 nan 8.270 nan 0.000 0.437 76 V N -0.165 119.661 119.914 -0.148 0.000 2.379 76 V HA -0.184 3.936 4.120 0.000 0.000 0.245 76 V C 2.155 178.038 176.094 -0.353 0.000 1.044 76 V CA 1.924 64.082 62.300 -0.236 0.000 1.036 76 V CB -0.220 31.448 31.823 -0.258 0.000 0.664 76 V HN 0.330 nan 8.190 nan 0.000 0.453 77 S N 0.216 115.619 115.700 -0.497 0.000 2.368 77 S HA -0.151 4.319 4.470 0.000 0.000 0.225 77 S C 1.914 176.233 174.600 -0.468 0.000 1.030 77 S CA 1.250 59.084 58.200 -0.610 0.000 0.999 77 S CB -0.397 62.268 63.200 -0.891 0.000 0.844 77 S HN 0.329 nan 8.310 nan 0.000 0.459 78 L N 1.862 122.914 121.223 -0.285 0.000 2.042 78 L HA 0.004 4.344 4.340 0.000 0.000 0.210 78 L C 2.423 179.147 176.870 -0.243 0.000 1.076 78 L CA 1.612 56.342 54.840 -0.184 0.000 0.749 78 L CB -0.781 41.284 42.059 0.010 0.000 0.893 78 L HN 0.194 nan 8.230 nan 0.000 0.432 79 R N -0.798 119.568 120.500 -0.224 0.000 2.091 79 R HA -0.169 4.171 4.340 0.000 0.000 0.238 79 R C 2.033 178.133 176.300 -0.333 0.000 1.136 79 R CA 1.450 57.414 56.100 -0.225 0.000 0.959 79 R CB -0.158 30.032 30.300 -0.182 0.000 0.856 79 R HN 0.496 nan 8.270 nan 0.000 0.437 80 N N 0.626 119.044 118.700 -0.470 0.000 2.106 80 N HA -0.139 4.601 4.740 0.000 0.000 0.188 80 N C 1.935 176.891 175.510 -0.924 0.000 1.029 80 N CA 1.045 53.661 53.050 -0.722 0.000 0.848 80 N CB -0.250 37.698 38.487 -0.900 0.000 1.007 80 N HN 0.170 nan 8.380 nan 0.000 0.423 81 L N 0.637 121.371 121.223 -0.814 0.000 2.042 81 L HA -0.187 4.153 4.340 0.000 0.000 0.210 81 L C 2.153 178.860 176.870 -0.272 0.000 1.076 81 L CA 0.605 55.052 54.840 -0.655 0.000 0.749 81 L CB -0.437 40.987 42.059 -1.058 0.000 0.893 81 L HN 0.096 nan 8.230 nan 0.000 0.432 82 L N -0.003 121.056 121.223 -0.274 0.000 2.021 82 L HA -0.224 4.117 4.340 0.000 0.000 0.215 82 L C 2.469 179.292 176.870 -0.077 0.000 1.074 82 L CA 2.305 57.052 54.840 -0.155 0.000 0.760 82 L CB -1.536 40.409 42.059 -0.191 0.000 0.889 82 L HN 0.276 nan 8.230 nan 0.000 0.433 83 G N -2.343 106.361 108.800 -0.161 0.000 2.434 83 G HA2 -0.286 3.674 3.960 0.000 0.000 0.214 83 G HA3 -0.286 3.674 3.960 0.000 0.000 0.214 83 G C 1.410 176.321 174.900 0.019 0.000 1.202 83 G CA 0.693 45.738 45.100 -0.091 0.000 0.788 83 G HN 0.297 nan 8.290 nan 0.000 0.539 84 Y N 0.165 120.376 120.300 -0.149 0.000 2.096 84 Y HA -0.195 4.355 4.550 0.000 0.000 0.276 84 Y C 2.239 177.973 175.900 -0.276 0.000 1.209 84 Y CA 0.778 58.725 58.100 -0.253 0.000 1.137 84 Y CB -1.105 37.136 38.460 -0.365 0.000 0.956 84 Y HN 0.345 nan 8.280 nan 0.000 0.506 85 Y N -0.513 119.867 120.300 0.133 0.000 2.524 85 Y HA 0.161 4.711 4.550 0.000 0.000 0.266 85 Y C 0.943 176.888 175.900 0.074 0.000 1.180 85 Y CA -0.235 57.935 58.100 0.118 0.000 1.244 85 Y CB -0.347 38.220 38.460 0.179 0.000 1.125 85 Y HN 0.114 nan 8.280 nan 0.000 0.524 86 N N 1.584 120.372 118.700 0.146 0.000 2.727 86 N HA -0.242 4.498 4.740 0.000 0.000 0.249 86 N C -0.981 174.590 175.510 0.102 0.000 1.048 86 N CA 0.589 53.694 53.050 0.092 0.000 0.714 86 N CB -0.920 37.613 38.487 0.076 0.000 0.959 86 N HN 0.488 nan 8.380 nan 0.000 0.544 87 Q N 0.047 119.909 119.800 0.103 0.000 2.243 87 Q HA 0.475 4.815 4.340 0.000 0.000 0.252 87 Q C -0.083 175.954 176.000 0.062 0.000 0.909 87 Q CA -0.468 55.395 55.803 0.099 0.000 0.922 87 Q CB 1.303 30.097 28.738 0.093 0.000 1.215 87 Q HN 0.256 nan 8.270 nan 0.000 0.427 88 S N 0.797 116.544 115.700 0.077 0.000 2.693 88 S HA 0.569 5.039 4.470 0.000 0.000 0.276 88 S C -0.183 174.467 174.600 0.083 0.000 1.192 88 S CA -0.815 57.421 58.200 0.059 0.000 0.994 88 S CB 1.135 64.364 63.200 0.049 0.000 1.012 88 S HN 0.729 nan 8.310 nan 0.000 0.550 89 A N -0.026 122.830 122.820 0.060 0.000 2.366 89 A HA 0.566 4.886 4.320 0.000 0.000 0.249 89 A C 1.182 178.810 177.584 0.074 0.000 1.084 89 A CA 0.221 52.301 52.037 0.072 0.000 0.794 89 A CB -0.805 18.220 19.000 0.041 0.000 1.034 89 A HN 1.808 nan 8.150 nan 0.000 0.491 90 G N -0.250 108.596 108.800 0.077 0.000 2.145 90 G HA2 0.294 4.255 3.960 0.000 0.000 0.176 90 G HA3 0.294 4.255 3.960 0.000 0.000 0.176 90 G C 0.427 175.343 174.900 0.028 0.000 1.013 90 G CA 0.210 45.337 45.100 0.046 0.000 0.689 90 G HN 1.983 nan 8.290 nan 0.000 0.506 91 G N -0.894 107.931 108.800 0.041 0.000 2.658 91 G HA2 0.730 4.690 3.960 0.000 0.000 0.292 91 G HA3 0.730 4.690 3.960 0.000 0.000 0.292 91 G C -0.399 174.334 174.900 -0.279 0.000 1.320 91 G CA 0.160 45.185 45.100 -0.124 0.000 0.933 91 G HN 0.752 nan 8.290 nan 0.000 0.476 92 S N 0.106 115.554 115.700 -0.420 0.000 2.541 92 S HA 0.641 5.111 4.470 0.000 0.000 0.283 92 S C -0.753 173.411 174.600 -0.728 0.000 1.196 92 S CA -0.553 57.427 58.200 -0.366 0.000 1.062 92 S CB 0.757 63.846 63.200 -0.186 0.000 1.009 92 S HN 0.528 nan 8.310 nan 0.000 0.502 93 H N 0.668 119.737 119.070 -0.003 0.000 2.895 93 H HA 0.538 5.094 4.556 0.000 0.000 0.373 93 H C -0.871 174.472 175.328 0.026 0.000 1.174 93 H CA -0.576 55.458 56.048 -0.023 0.000 1.144 93 H CB 1.999 31.810 29.762 0.081 0.000 1.793 93 H HN 0.489 nan 8.280 nan 0.000 0.551 94 T N 2.344 116.958 114.554 0.099 0.000 2.916 94 T HA 0.359 4.710 4.350 0.000 0.000 0.298 94 T C -0.784 174.072 174.700 0.259 0.000 1.031 94 T CA -0.683 61.504 62.100 0.145 0.000 0.993 94 T CB 1.807 70.711 68.868 0.059 0.000 1.045 94 T HN 0.267 nan 8.240 nan 0.000 0.454 95 L N 3.139 124.583 121.223 0.369 0.000 2.376 95 L HA 0.623 4.963 4.340 0.000 0.000 0.275 95 L C -0.994 176.191 176.870 0.525 0.000 0.987 95 L CA -0.152 54.966 54.840 0.463 0.000 0.828 95 L CB 1.695 44.028 42.059 0.456 0.000 1.249 95 L HN 0.671 nan 8.230 nan 0.000 0.409 96 Q N 3.458 123.523 119.800 0.441 0.000 2.413 96 Q HA 0.624 4.964 4.340 0.000 0.000 0.276 96 Q C -1.514 174.688 176.000 0.337 0.000 1.099 96 Q CA -0.677 55.353 55.803 0.378 0.000 0.814 96 Q CB 2.803 31.645 28.738 0.174 0.000 1.379 96 Q HN 0.659 nan 8.270 nan 0.000 0.436 97 Q N 1.876 121.815 119.800 0.233 0.000 2.331 97 Q HA 0.597 4.937 4.340 0.000 0.000 0.272 97 Q C -1.718 174.213 176.000 -0.116 0.000 1.062 97 Q CA -0.469 55.287 55.803 -0.079 0.000 0.806 97 Q CB 1.830 30.556 28.738 -0.020 0.000 1.312 97 Q HN 0.634 nan 8.270 nan 0.000 0.431 98 M N 2.422 121.893 119.600 -0.216 0.000 2.326 98 M HA 0.510 4.991 4.480 0.000 0.000 0.306 98 M C -1.178 175.155 176.300 0.055 0.000 1.054 98 M CA -0.580 54.642 55.300 -0.129 0.000 0.922 98 M CB 2.311 34.702 32.600 -0.348 0.000 1.632 98 M HN 0.763 nan 8.290 nan 0.000 0.436 99 S N 1.188 117.042 115.700 0.258 0.000 2.579 99 S HA 1.042 5.512 4.470 0.000 0.000 0.272 99 S C -0.495 174.374 174.600 0.450 0.000 1.141 99 S CA -0.413 57.975 58.200 0.313 0.000 0.843 99 S CB 2.456 65.800 63.200 0.240 0.000 1.122 99 S HN 1.152 nan 8.310 nan 0.000 0.468 100 G N -0.515 108.556 108.800 0.452 0.000 2.350 100 G HA2 0.444 4.404 3.960 0.000 0.000 0.276 100 G HA3 0.444 4.404 3.960 0.000 0.000 0.276 100 G C -0.975 174.156 174.900 0.386 0.000 1.313 100 G CA -0.088 45.271 45.100 0.432 0.000 0.903 100 G HN 1.984 nan 8.290 nan 0.000 0.490 101 c N -1.252 117.534 118.600 0.309 0.000 2.994 101 c HA 0.898 5.468 4.570 0.000 0.000 0.304 101 c C -1.387 172.852 174.090 0.249 0.000 1.273 101 c CA -1.180 55.297 56.329 0.246 0.000 1.537 101 c CB 1.759 44.327 42.510 0.096 0.000 2.001 101 c HN 0.714 nan 8.230 nan 0.000 0.471 102 D N 1.352 121.890 120.400 0.229 0.000 2.502 102 D HA 0.679 5.319 4.640 0.000 0.000 0.249 102 D C -0.744 175.626 176.300 0.116 0.000 1.092 102 D CA -0.018 54.097 54.000 0.192 0.000 0.839 102 D CB 1.661 42.619 40.800 0.264 0.000 1.264 102 D HN 0.593 nan 8.370 nan 0.000 0.511 103 L N 1.484 122.765 121.223 0.097 0.000 2.329 103 L HA 0.620 4.960 4.340 0.000 0.000 0.279 103 L C 1.282 178.206 176.870 0.090 0.000 1.014 103 L CA -1.060 53.838 54.840 0.097 0.000 0.814 103 L CB 1.820 43.928 42.059 0.081 0.000 1.257 103 L HN 0.304 nan 8.230 nan 0.000 0.424 104 G N 0.315 109.177 108.800 0.104 0.000 2.651 104 G HA2 0.147 4.107 3.960 0.000 0.000 0.260 104 G HA3 0.147 4.107 3.960 0.000 0.000 0.260 104 G C 0.994 175.991 174.900 0.162 0.000 1.216 104 G CA 0.134 45.292 45.100 0.097 0.000 0.913 104 G HN 0.780 nan 8.290 nan 0.000 0.535 105 S N -0.666 115.116 115.700 0.137 0.000 2.507 105 S HA -0.143 4.328 4.470 0.000 0.000 0.235 105 S C 1.465 176.237 174.600 0.287 0.000 0.988 105 S CA 1.459 59.785 58.200 0.210 0.000 0.944 105 S CB -0.143 63.120 63.200 0.105 0.000 0.762 105 S HN 0.690 nan 8.310 nan 0.000 0.526 106 D N -0.805 119.720 120.400 0.209 0.000 2.363 106 D HA -0.116 4.525 4.640 0.000 0.000 0.226 106 D C 0.082 176.568 176.300 0.309 0.000 1.020 106 D CA -0.037 54.063 54.000 0.168 0.000 0.892 106 D CB -0.855 40.001 40.800 0.093 0.000 0.900 106 D HN 0.491 nan 8.370 nan 0.000 0.531 107 W N -0.374 120.944 121.300 0.031 0.000 2.323 107 W HA -0.247 4.413 4.660 0.000 0.000 0.261 107 W C 0.289 176.903 176.519 0.158 0.000 1.029 107 W CA -0.162 57.199 57.345 0.026 0.000 0.499 107 W CB -2.260 27.051 29.460 -0.248 0.000 2.045 107 W HN 0.079 nan 8.180 nan 0.000 1.374 108 R N 1.505 122.180 120.500 0.292 0.000 2.441 108 R HA 0.507 4.847 4.340 0.000 0.000 0.284 108 R C 0.128 176.514 176.300 0.143 0.000 1.070 108 R CA -0.648 55.570 56.100 0.197 0.000 1.047 108 R CB 0.353 30.729 30.300 0.127 0.000 1.016 108 R HN 0.017 nan 8.270 nan 0.000 0.477 109 L N 4.875 126.156 121.223 0.098 0.000 2.559 109 L HA 0.050 4.390 4.340 0.000 0.000 0.274 109 L C -0.001 176.894 176.870 0.041 0.000 1.205 109 L CA 0.569 55.442 54.840 0.054 0.000 0.907 109 L CB 0.409 42.474 42.059 0.011 0.000 1.153 109 L HN 0.843 nan 8.230 nan 0.000 0.490 110 L N 4.536 125.784 121.223 0.042 0.000 2.349 110 L HA 0.419 4.759 4.340 0.000 0.000 0.200 110 L C 0.660 177.524 176.870 -0.010 0.000 1.064 110 L CA 0.787 55.644 54.840 0.029 0.000 0.821 110 L CB -0.149 41.941 42.059 0.051 0.000 1.027 110 L HN 0.803 nan 8.230 nan 0.000 0.476 111 R N -1.145 119.340 120.500 -0.026 0.000 2.594 111 R HA 0.497 4.837 4.340 0.000 0.000 0.265 111 R C -1.000 175.165 176.300 -0.224 0.000 1.070 111 R CA -0.154 55.854 56.100 -0.154 0.000 0.909 111 R CB 1.379 31.548 30.300 -0.218 0.000 1.243 111 R HN 0.182 nan 8.270 nan 0.000 0.455 112 G N 2.149 110.770 108.800 -0.297 0.000 2.389 112 G HA2 0.534 4.495 3.960 0.000 0.000 0.317 112 G HA3 0.534 4.495 3.960 0.000 0.000 0.317 112 G C -1.504 173.110 174.900 -0.477 0.000 1.137 112 G CA -0.201 44.765 45.100 -0.222 0.000 0.870 112 G HN 0.402 nan 8.290 nan 0.000 0.496 113 Y N 0.592 120.946 120.300 0.090 0.000 2.391 113 Y HA 0.595 5.145 4.550 0.000 0.000 0.341 113 Y C -0.215 175.744 175.900 0.099 0.000 0.965 113 Y CA -1.119 57.037 58.100 0.092 0.000 1.067 113 Y CB 2.701 41.228 38.460 0.111 0.000 1.199 113 Y HN 0.363 nan 8.280 nan 0.000 0.450 114 L N 5.035 126.385 121.223 0.212 0.000 2.620 114 L HA 0.449 4.789 4.340 0.000 0.000 0.261 114 L C -1.891 175.072 176.870 0.155 0.000 0.978 114 L CA -0.242 54.671 54.840 0.122 0.000 0.897 114 L CB 1.436 43.541 42.059 0.077 0.000 1.207 114 L HN 0.931 nan 8.230 nan 0.000 0.425 115 Q N 3.990 123.798 119.800 0.013 0.000 2.421 115 Q HA 0.686 5.026 4.340 0.000 0.000 0.280 115 Q C -1.763 174.172 176.000 -0.107 0.000 1.085 115 Q CA -0.743 55.129 55.803 0.114 0.000 0.807 115 Q CB 3.037 31.861 28.738 0.143 0.000 1.405 115 Q HN 0.425 nan 8.270 nan 0.000 0.419 116 F N 0.273 120.375 119.950 0.253 0.000 2.565 116 F HA 0.823 5.351 4.527 0.000 0.000 0.313 116 F C -0.509 175.457 175.800 0.275 0.000 1.091 116 F CA -0.754 57.413 58.000 0.278 0.000 0.915 116 F CB 2.407 41.619 39.000 0.353 0.000 1.208 116 F HN 0.709 nan 8.300 nan 0.000 0.453 117 A N 2.080 125.156 122.820 0.427 0.000 2.435 117 A HA 0.747 5.067 4.320 0.000 0.000 0.304 117 A C -2.410 175.388 177.584 0.357 0.000 1.064 117 A CA -0.642 51.603 52.037 0.346 0.000 0.727 117 A CB 1.329 20.452 19.000 0.206 0.000 1.284 117 A HN 0.668 nan 8.150 nan 0.000 0.415 118 Y N 1.322 121.707 120.300 0.142 0.000 2.376 118 Y HA 0.457 5.007 4.550 0.000 0.000 0.340 118 Y C 0.294 176.200 175.900 0.010 0.000 0.965 118 Y CA -0.857 57.259 58.100 0.027 0.000 1.078 118 Y CB 1.220 39.610 38.460 -0.116 0.000 1.193 118 Y HN 0.914 nan 8.280 nan 0.000 0.452 119 E N 3.408 123.326 120.200 -0.471 0.000 2.586 119 E HA -0.230 4.120 4.350 0.000 0.000 0.259 119 E C 0.952 177.466 176.600 -0.144 0.000 1.107 119 E CA 1.188 57.356 56.400 -0.386 0.000 0.754 119 E CB -1.796 27.589 29.700 -0.524 0.000 1.335 119 E HN 1.357 nan 8.360 nan 0.000 0.411 120 G N -0.024 108.750 108.800 -0.043 0.000 2.198 120 G HA2 -0.371 3.589 3.960 0.000 0.000 0.260 120 G HA3 -0.371 3.589 3.960 0.000 0.000 0.260 120 G C 0.162 175.077 174.900 0.026 0.000 1.025 120 G CA 0.808 45.912 45.100 0.006 0.000 0.769 120 G HN 0.325 nan 8.290 nan 0.000 0.507 121 R N -0.111 120.421 120.500 0.054 0.000 2.628 121 R HA 0.412 4.753 4.340 0.000 0.000 0.288 121 R C -0.825 175.573 176.300 0.164 0.000 0.980 121 R CA -0.938 55.210 56.100 0.080 0.000 0.891 121 R CB 0.934 31.262 30.300 0.047 0.000 1.188 121 R HN 0.101 nan 8.270 nan 0.000 0.450 122 D N 2.620 123.111 120.400 0.152 0.000 2.581 122 D HA -0.126 4.514 4.640 0.000 0.000 0.238 122 D C -0.057 176.400 176.300 0.261 0.000 1.145 122 D CA 0.874 54.990 54.000 0.193 0.000 0.866 122 D CB 0.499 41.380 40.800 0.136 0.000 1.151 122 D HN 0.473 nan 8.370 nan 0.000 0.500 123 Y N 3.454 123.865 120.300 0.184 0.000 2.439 123 Y HA 0.354 4.904 4.550 0.000 0.000 0.281 123 Y C 0.330 176.287 175.900 0.095 0.000 1.145 123 Y CA 0.149 58.348 58.100 0.165 0.000 1.252 123 Y CB 0.641 39.222 38.460 0.202 0.000 1.271 123 Y HN 0.420 nan 8.280 nan 0.000 0.516 124 I N 0.626 121.297 120.570 0.167 0.000 2.752 124 I HA 0.651 4.821 4.170 0.000 0.000 0.295 124 I C -1.878 174.490 176.117 0.418 0.000 1.219 124 I CA -0.924 60.426 61.300 0.084 0.000 1.030 124 I CB 2.013 39.863 38.000 -0.250 0.000 1.259 124 I HN 0.144 nan 8.210 nan 0.000 0.423 125 A N 6.242 129.326 122.820 0.440 0.000 2.520 125 A HA 0.668 4.988 4.320 0.000 0.000 0.298 125 A C -1.853 176.033 177.584 0.503 0.000 1.051 125 A CA -0.522 51.799 52.037 0.473 0.000 0.690 125 A CB 1.657 20.826 19.000 0.283 0.000 1.281 125 A HN 0.659 nan 8.150 nan 0.000 0.402 126 L N 2.059 123.496 121.223 0.358 0.000 2.367 126 L HA 0.339 4.679 4.340 0.000 0.000 0.275 126 L C 0.038 176.865 176.870 -0.073 0.000 1.129 126 L CA -0.078 54.684 54.840 -0.130 0.000 0.839 126 L CB 0.149 42.022 42.059 -0.309 0.000 1.133 126 L HN 0.709 nan 8.230 nan 0.000 0.453 127 N N 2.859 121.475 118.700 -0.140 0.000 2.371 127 N HA -0.032 4.708 4.740 0.000 0.000 0.243 127 N C 0.791 176.233 175.510 -0.114 0.000 1.287 127 N CA 0.044 53.045 53.050 -0.082 0.000 0.911 127 N CB 0.409 38.852 38.487 -0.074 0.000 1.142 127 N HN 0.739 nan 8.380 nan 0.000 0.451 128 E N 0.316 120.459 120.200 -0.094 0.000 2.219 128 E HA -0.247 4.103 4.350 0.000 0.000 0.198 128 E C 0.252 176.785 176.600 -0.110 0.000 0.998 128 E CA 1.454 57.781 56.400 -0.122 0.000 0.818 128 E CB 0.010 29.652 29.700 -0.097 0.000 0.741 128 E HN 0.619 nan 8.360 nan 0.000 0.477 129 D N 0.353 120.695 120.400 -0.096 0.000 2.378 129 D HA -0.173 4.467 4.640 0.000 0.000 0.227 129 D C 1.001 177.239 176.300 -0.103 0.000 1.012 129 D CA 0.428 54.376 54.000 -0.086 0.000 0.905 129 D CB -0.457 40.300 40.800 -0.071 0.000 0.895 129 D HN 0.416 nan 8.370 nan 0.000 0.532 130 L N -1.645 119.496 121.223 -0.136 0.000 3.970 130 L HA -0.320 4.020 4.340 0.000 0.000 0.425 130 L C 1.154 177.925 176.870 -0.165 0.000 1.162 130 L CA 0.892 55.644 54.840 -0.147 0.000 0.968 130 L CB -1.528 40.482 42.059 -0.082 0.000 1.896 130 L HN 0.231 nan 8.230 nan 0.000 1.006 131 K N -1.146 119.132 120.400 -0.203 0.000 2.544 131 K HA 0.155 4.475 4.320 0.000 0.000 0.213 131 K C 0.796 177.264 176.600 -0.221 0.000 1.392 131 K CA 0.963 57.157 56.287 -0.156 0.000 0.980 131 K CB 1.274 33.729 32.500 -0.076 0.000 1.177 131 K HN 0.506 nan 8.250 nan 0.000 0.570 132 T N -2.340 112.031 114.554 -0.305 0.000 2.887 132 T HA 0.570 4.920 4.350 0.000 0.000 0.292 132 T C -1.414 173.057 174.700 -0.382 0.000 1.087 132 T CA -0.825 61.124 62.100 -0.251 0.000 1.009 132 T CB 1.365 70.197 68.868 -0.060 0.000 1.203 132 T HN 0.087 nan 8.240 nan 0.000 0.518 133 W N 0.288 121.640 121.300 0.086 0.000 2.702 133 W HA 0.578 5.238 4.660 0.000 0.000 0.331 133 W C -0.357 176.182 176.519 0.034 0.000 1.049 133 W CA -0.693 56.704 57.345 0.086 0.000 1.230 133 W CB 2.300 31.820 29.460 0.099 0.000 1.408 133 W HN 0.635 nan 8.180 nan 0.000 0.492 134 T N 2.691 117.414 114.554 0.281 0.000 2.795 134 T HA 0.733 5.083 4.350 0.000 0.000 0.282 134 T C -0.571 174.192 174.700 0.105 0.000 0.980 134 T CA -0.435 61.756 62.100 0.152 0.000 1.012 134 T CB 1.125 70.059 68.868 0.112 0.000 0.936 134 T HN 0.512 nan 8.240 nan 0.000 0.457 135 A N 1.544 124.368 122.820 0.007 0.000 2.550 135 A HA 0.705 5.025 4.320 0.000 0.000 0.282 135 A C 0.687 178.209 177.584 -0.104 0.000 1.071 135 A CA -0.311 51.657 52.037 -0.114 0.000 0.838 135 A CB 0.463 19.310 19.000 -0.256 0.000 1.361 135 A HN 0.862 nan 8.150 nan 0.000 0.408 136 A N 1.654 124.433 122.820 -0.069 0.000 1.874 136 A HA 0.225 4.545 4.320 0.000 0.000 0.214 136 A C 0.716 178.274 177.584 -0.044 0.000 1.189 136 A CA 1.183 53.201 52.037 -0.031 0.000 0.615 136 A CB -0.341 18.666 19.000 0.011 0.000 0.830 136 A HN 0.685 nan 8.150 nan 0.000 0.443 137 D N -0.155 120.217 120.400 -0.046 0.000 2.399 137 D HA 0.194 4.834 4.640 0.000 0.000 0.241 137 D C 1.384 177.630 176.300 -0.091 0.000 1.133 137 D CA -0.109 53.889 54.000 -0.003 0.000 0.890 137 D CB 0.432 41.313 40.800 0.135 0.000 1.201 137 D HN 0.056 nan 8.370 nan 0.000 0.432 138 M N 1.287 120.845 119.600 -0.070 0.000 2.108 138 M HA -0.146 4.334 4.480 0.000 0.000 0.261 138 M C 1.963 178.127 176.300 -0.227 0.000 1.066 138 M CA 1.220 56.444 55.300 -0.126 0.000 1.107 138 M CB -1.411 31.136 32.600 -0.088 0.000 1.356 138 M HN 0.492 nan 8.290 nan 0.000 0.406 139 A N 0.031 122.684 122.820 -0.277 0.000 2.019 139 A HA 0.069 4.389 4.320 0.000 0.000 0.219 139 A C 2.286 179.564 177.584 -0.509 0.000 1.164 139 A CA 1.815 53.551 52.037 -0.503 0.000 0.644 139 A CB -0.708 17.661 19.000 -1.051 0.000 0.805 139 A HN 0.508 nan 8.150 nan 0.000 0.449 140 A N -1.392 121.179 122.820 -0.416 0.000 2.218 140 A HA 0.077 4.397 4.320 0.000 0.000 0.209 140 A C 1.831 179.062 177.584 -0.588 0.000 1.168 140 A CA 0.664 52.299 52.037 -0.671 0.000 0.804 140 A CB -0.174 18.220 19.000 -1.011 0.000 0.834 140 A HN 0.434 nan 8.150 nan 0.000 0.482 141 Q N 0.123 119.663 119.800 -0.434 0.000 2.224 141 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 141 Q C 1.875 177.649 176.000 -0.376 0.000 0.970 141 Q CA 0.886 56.482 55.803 -0.345 0.000 0.865 141 Q CB -0.458 28.136 28.738 -0.241 0.000 0.922 141 Q HN 0.670 nan 8.270 nan 0.000 0.445 142 I N 0.516 120.798 120.570 -0.479 0.000 2.179 142 I HA -0.190 3.980 4.170 0.000 0.000 0.242 142 I C 2.078 177.936 176.117 -0.432 0.000 1.088 142 I CA 1.357 62.381 61.300 -0.461 0.000 1.357 142 I CB -2.023 35.565 38.000 -0.687 0.000 1.051 142 I HN 0.088 nan 8.210 nan 0.000 0.409 143 T N 1.026 115.243 114.554 -0.560 0.000 2.720 143 T HA -0.207 4.143 4.350 0.000 0.000 0.268 143 T C 2.090 176.250 174.700 -0.900 0.000 1.037 143 T CA 1.569 63.220 62.100 -0.748 0.000 1.144 143 T CB -0.243 68.138 68.868 -0.811 0.000 0.864 143 T HN 0.297 nan 8.240 nan 0.000 0.444 144 R N 0.892 120.992 120.500 -0.666 0.000 2.070 144 R HA -0.067 4.273 4.340 0.000 0.000 0.233 144 R C 2.623 178.768 176.300 -0.260 0.000 1.137 144 R CA 1.401 57.210 56.100 -0.486 0.000 0.945 144 R CB -0.114 30.012 30.300 -0.289 0.000 0.845 144 R HN 0.335 nan 8.270 nan 0.000 0.430 145 R N 0.509 120.893 120.500 -0.195 0.000 2.080 145 R HA -0.148 4.192 4.340 0.000 0.000 0.236 145 R C 2.470 178.755 176.300 -0.026 0.000 1.137 145 R CA 1.974 58.024 56.100 -0.083 0.000 0.943 145 R CB -0.291 29.953 30.300 -0.093 0.000 0.846 145 R HN 0.221 nan 8.270 nan 0.000 0.431 146 K N -0.435 119.934 120.400 -0.051 0.000 2.059 146 K HA -0.209 4.111 4.320 0.000 0.000 0.212 146 K C 1.845 178.589 176.600 0.240 0.000 1.050 146 K CA 1.794 58.128 56.287 0.079 0.000 0.927 146 K CB -0.145 32.412 32.500 0.095 0.000 0.714 146 K HN 0.233 nan 8.250 nan 0.000 0.447 147 W N 1.108 122.308 121.300 -0.167 0.000 2.476 147 W HA 0.013 4.674 4.660 0.000 0.000 0.281 147 W C 1.821 178.360 176.519 0.034 0.000 1.230 147 W CA 0.337 57.585 57.345 -0.161 0.000 1.287 147 W CB -0.543 28.569 29.460 -0.579 0.000 1.108 147 W HN 0.188 nan 8.180 nan 0.000 0.567 148 E N -0.001 120.355 120.200 0.261 0.000 2.047 148 E HA -0.230 4.120 4.350 0.000 0.000 0.191 148 E C 1.935 178.655 176.600 0.200 0.000 0.987 148 E CA 1.461 58.036 56.400 0.291 0.000 0.799 148 E CB -0.239 29.589 29.700 0.214 0.000 0.752 148 E HN 0.290 nan 8.360 nan 0.000 0.449 149 Q N -0.243 119.640 119.800 0.138 0.000 2.369 149 Q HA -0.056 4.284 4.340 0.000 0.000 0.206 149 Q C 1.760 177.815 176.000 0.091 0.000 0.963 149 Q CA 1.272 57.133 55.803 0.096 0.000 0.894 149 Q CB 0.294 29.069 28.738 0.062 0.000 0.965 149 Q HN 0.161 nan 8.270 nan 0.000 0.475 150 S N -1.853 113.913 115.700 0.111 0.000 2.540 150 S HA 0.260 4.730 4.470 0.000 0.000 0.218 150 S C 1.243 175.885 174.600 0.070 0.000 0.977 150 S CA 0.111 58.352 58.200 0.069 0.000 0.918 150 S CB 0.668 63.894 63.200 0.043 0.000 0.806 150 S HN 0.395 nan 8.310 nan 0.000 0.496 151 G N 1.147 110.026 108.800 0.130 0.000 2.249 151 G HA2 -0.237 3.723 3.960 0.000 0.000 0.273 151 G HA3 -0.237 3.723 3.960 0.000 0.000 0.273 151 G C 0.992 175.988 174.900 0.159 0.000 1.036 151 G CA 0.233 45.419 45.100 0.143 0.000 0.824 151 G HN 1.115 nan 8.290 nan 0.000 0.504 152 A N 0.118 123.067 122.820 0.215 0.000 1.873 152 A HA 0.179 4.500 4.320 0.000 0.000 0.218 152 A C 2.915 180.768 177.584 0.448 0.000 1.193 152 A CA 2.976 55.135 52.037 0.203 0.000 0.629 152 A CB -1.026 18.073 19.000 0.164 0.000 0.826 152 A HN 1.933 nan 8.150 nan 0.000 0.447 153 A N -0.624 122.593 122.820 0.661 0.000 1.940 153 A HA -0.183 4.137 4.320 0.000 0.000 0.219 153 A C 1.854 179.579 177.584 0.234 0.000 1.176 153 A CA 2.165 54.454 52.037 0.420 0.000 0.631 153 A CB -0.523 18.513 19.000 0.059 0.000 0.814 153 A HN 0.521 nan 8.150 nan 0.000 0.446 154 E N -1.014 119.293 120.200 0.179 0.000 2.110 154 E HA -0.165 4.186 4.350 0.000 0.000 0.193 154 E C 1.915 178.571 176.600 0.095 0.000 0.988 154 E CA 1.258 57.721 56.400 0.105 0.000 0.804 154 E CB -0.465 29.287 29.700 0.086 0.000 0.745 154 E HN 0.844 nan 8.360 nan 0.000 0.458 155 H N -0.789 118.262 119.070 -0.032 0.000 2.333 155 H HA -0.115 4.441 4.556 0.000 0.000 0.302 155 H C 1.419 176.687 175.328 -0.100 0.000 1.075 155 H CA 1.364 57.332 56.048 -0.133 0.000 1.348 155 H CB -0.087 29.490 29.762 -0.307 0.000 1.393 155 H HN 0.228 nan 8.280 nan 0.000 0.509 156 Y N 1.445 121.803 120.300 0.097 0.000 2.181 156 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 156 Y C 2.960 178.894 175.900 0.056 0.000 1.146 156 Y CA 1.447 59.591 58.100 0.074 0.000 1.164 156 Y CB -0.363 38.217 38.460 0.200 0.000 0.982 156 Y HN 0.146 nan 8.280 nan 0.000 0.515 157 K N 0.405 120.909 120.400 0.173 0.000 2.103 157 K HA -0.222 4.098 4.320 0.000 0.000 0.207 157 K C 2.236 178.853 176.600 0.028 0.000 1.048 157 K CA 1.251 57.581 56.287 0.072 0.000 0.930 157 K CB -0.295 32.226 32.500 0.035 0.000 0.716 157 K HN 0.289 nan 8.250 nan 0.000 0.444 158 A N 0.416 123.237 122.820 0.002 0.000 1.902 158 A HA -0.197 4.123 4.320 0.000 0.000 0.217 158 A C 2.053 179.627 177.584 -0.016 0.000 1.181 158 A CA 1.457 53.478 52.037 -0.026 0.000 0.623 158 A CB -0.867 18.103 19.000 -0.050 0.000 0.818 158 A HN 0.609 nan 8.150 nan 0.000 0.443 159 Y N 0.541 120.758 120.300 -0.140 0.000 2.200 159 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 159 Y C 1.853 177.746 175.900 -0.011 0.000 1.137 159 Y CA 1.791 59.834 58.100 -0.096 0.000 1.163 159 Y CB -0.358 38.021 38.460 -0.134 0.000 0.988 159 Y HN 0.194 nan 8.280 nan 0.000 0.518 160 L N 0.090 121.232 121.223 -0.135 0.000 2.056 160 L HA -0.173 4.167 4.340 0.000 0.000 0.207 160 L C 2.331 179.094 176.870 -0.178 0.000 1.078 160 L CA 1.784 56.511 54.840 -0.188 0.000 0.749 160 L CB -0.483 41.589 42.059 0.021 0.000 0.901 160 L HN 0.245 nan 8.230 nan 0.000 0.433 161 E N -0.458 119.673 120.200 -0.114 0.000 2.216 161 E HA -0.052 4.298 4.350 0.000 0.000 0.192 161 E C 1.814 178.343 176.600 -0.119 0.000 0.988 161 E CA 0.716 57.060 56.400 -0.093 0.000 0.834 161 E CB 0.060 29.726 29.700 -0.056 0.000 0.772 161 E HN 0.546 nan 8.360 nan 0.000 0.479 162 G N 0.829 109.547 108.800 -0.136 0.000 2.543 162 G HA2 -0.080 3.880 3.960 0.000 0.000 0.221 162 G HA3 -0.080 3.880 3.960 0.000 0.000 0.221 162 G C 1.108 175.917 174.900 -0.151 0.000 1.902 162 G CA -0.141 44.886 45.100 -0.121 0.000 0.838 162 G HN 0.008 nan 8.290 nan 0.000 0.650 163 E N -0.518 119.620 120.200 -0.105 0.000 2.065 163 E HA -0.244 4.106 4.350 0.000 0.000 0.201 163 E C 2.501 179.076 176.600 -0.043 0.000 1.016 163 E CA 1.411 57.840 56.400 0.047 0.000 0.818 163 E CB -0.377 29.448 29.700 0.208 0.000 0.749 163 E HN 0.336 nan 8.360 nan 0.000 0.453 164 c N 0.328 118.652 118.600 -0.459 0.000 2.363 164 c HA -0.203 4.367 4.570 0.000 0.000 0.274 164 c C 2.740 176.766 174.090 -0.107 0.000 1.183 164 c CA 1.351 57.476 56.329 -0.340 0.000 1.771 164 c CB -0.910 41.278 42.510 -0.536 0.000 2.059 164 c HN 0.253 nan 8.230 nan 0.000 0.455 165 V N 1.066 120.871 119.914 -0.182 0.000 2.270 165 V HA -0.129 3.991 4.120 0.000 0.000 0.245 165 V C 2.621 178.481 176.094 -0.391 0.000 1.043 165 V CA 2.166 64.319 62.300 -0.245 0.000 1.014 165 V CB -0.829 30.831 31.823 -0.272 0.000 0.645 165 V HN 0.508 nan 8.190 nan 0.000 0.447 166 E N -0.579 119.422 120.200 -0.332 0.000 2.049 166 E HA -0.277 4.073 4.350 0.000 0.000 0.198 166 E C 1.970 178.345 176.600 -0.375 0.000 1.007 166 E CA 2.036 58.212 56.400 -0.375 0.000 0.809 166 E CB -0.459 29.048 29.700 -0.323 0.000 0.749 166 E HN 0.792 nan 8.360 nan 0.000 0.450 167 W N 0.564 121.700 121.300 -0.272 0.000 2.436 167 W HA -0.031 4.629 4.660 0.000 0.000 0.284 167 W C 2.255 178.382 176.519 -0.654 0.000 1.225 167 W CA 0.150 57.213 57.345 -0.471 0.000 1.271 167 W CB -0.381 28.855 29.460 -0.373 0.000 1.114 167 W HN 0.100 nan 8.180 nan 0.000 0.559 168 L N -0.316 120.869 121.223 -0.063 0.000 2.093 168 L HA -0.166 4.174 4.340 0.000 0.000 0.208 168 L C 2.235 179.060 176.870 -0.074 0.000 1.085 168 L CA 2.126 56.977 54.840 0.019 0.000 0.755 168 L CB -1.182 40.910 42.059 0.055 0.000 0.904 168 L HN 0.131 nan 8.230 nan 0.000 0.435 169 H N -0.762 118.165 119.070 -0.238 0.000 2.319 169 H HA -0.224 4.332 4.556 0.000 0.000 0.299 169 H C 2.288 177.529 175.328 -0.146 0.000 1.092 169 H CA 1.413 57.340 56.048 -0.202 0.000 1.302 169 H CB 0.085 29.850 29.762 0.005 0.000 1.373 169 H HN 0.303 nan 8.280 nan 0.000 0.497 170 R N 0.413 120.856 120.500 -0.095 0.000 2.120 170 R HA -0.162 4.178 4.340 0.000 0.000 0.234 170 R C 1.536 177.837 176.300 0.002 0.000 1.123 170 R CA 1.281 57.294 56.100 -0.145 0.000 0.975 170 R CB -0.079 29.982 30.300 -0.399 0.000 0.866 170 R HN 0.289 nan 8.270 nan 0.000 0.446 171 Y N 0.157 120.496 120.300 0.065 0.000 2.337 171 Y HA -0.003 4.547 4.550 0.000 0.000 0.293 171 Y C 1.887 177.622 175.900 -0.274 0.000 1.123 171 Y CA 0.471 58.591 58.100 0.033 0.000 1.201 171 Y CB -0.261 38.241 38.460 0.070 0.000 1.011 171 Y HN 0.026 nan 8.280 nan 0.000 0.545 172 L N -0.443 120.679 121.223 -0.168 0.000 2.156 172 L HA -0.167 4.173 4.340 0.000 0.000 0.208 172 L C 2.173 178.955 176.870 -0.147 0.000 1.095 172 L CA 1.134 55.769 54.840 -0.342 0.000 0.770 172 L CB -0.296 41.333 42.059 -0.717 0.000 0.914 172 L HN 0.139 nan 8.230 nan 0.000 0.439 173 K N -0.013 120.382 120.400 -0.008 0.000 1.973 173 K HA -0.115 4.205 4.320 0.000 0.000 0.210 173 K C 1.790 178.386 176.600 -0.008 0.000 1.045 173 K CA 1.413 57.721 56.287 0.036 0.000 0.937 173 K CB -0.254 32.284 32.500 0.064 0.000 0.721 173 K HN 0.181 nan 8.250 nan 0.000 0.438 174 N N 0.229 118.951 118.700 0.038 0.000 2.334 174 N HA -0.102 4.638 4.740 0.000 0.000 0.187 174 N C 0.807 176.337 175.510 0.033 0.000 1.016 174 N CA 1.240 54.363 53.050 0.121 0.000 0.879 174 N CB -0.069 38.620 38.487 0.335 0.000 0.965 174 N HN 0.329 nan 8.380 nan 0.000 0.438 175 G N -0.598 108.012 108.800 -0.316 0.000 4.729 175 G HA2 0.058 4.018 3.960 0.000 0.000 0.258 175 G HA3 0.058 4.018 3.960 0.000 0.000 0.258 175 G C 0.345 174.979 174.900 -0.444 0.000 1.188 175 G CA -0.430 44.316 45.100 -0.592 0.000 0.866 175 G HN 0.040 nan 8.290 nan 0.000 0.562 176 N N 0.791 119.370 118.700 -0.202 0.000 2.446 176 N HA 0.004 4.744 4.740 0.000 0.000 0.179 176 N C 2.229 177.699 175.510 -0.067 0.000 1.054 176 N CA 0.836 53.820 53.050 -0.110 0.000 0.905 176 N CB 0.488 38.956 38.487 -0.031 0.000 0.973 176 N HN 0.402 nan 8.380 nan 0.000 0.448 177 A N -0.568 122.215 122.820 -0.062 0.000 2.016 177 A HA 0.014 4.334 4.320 0.000 0.000 0.217 177 A C 2.003 179.573 177.584 -0.023 0.000 1.162 177 A CA 1.297 53.321 52.037 -0.022 0.000 0.662 177 A CB -0.212 18.791 19.000 0.006 0.000 0.812 177 A HN 0.260 nan 8.150 nan 0.000 0.450 178 T N -0.873 113.641 114.554 -0.067 0.000 3.034 178 T HA 0.260 4.610 4.350 0.000 0.000 0.248 178 T C 0.934 175.601 174.700 -0.055 0.000 1.040 178 T CA 0.270 62.347 62.100 -0.038 0.000 1.107 178 T CB -0.019 68.864 68.868 0.024 0.000 0.932 178 T HN 0.217 nan 8.240 nan 0.000 0.474 179 L N 1.442 122.591 121.223 -0.124 0.000 2.978 179 L HA 0.405 4.745 4.340 0.000 0.000 0.239 179 L C 0.542 177.425 176.870 0.022 0.000 1.293 179 L CA 0.039 54.843 54.840 -0.060 0.000 1.085 179 L CB 0.317 42.276 42.059 -0.165 0.000 1.432 179 L HN 0.106 nan 8.230 nan 0.000 0.512 180 L N 0.481 121.725 121.223 0.036 0.000 2.959 180 L HA 0.246 4.586 4.340 0.000 0.000 0.259 180 L C 0.724 177.648 176.870 0.089 0.000 1.185 180 L CA 0.010 54.893 54.840 0.072 0.000 0.998 180 L CB 0.076 42.166 42.059 0.051 0.000 1.337 180 L HN 0.261 nan 8.230 nan 0.000 0.555 181 R N -1.111 119.452 120.500 0.104 0.000 2.514 181 R HA 0.731 5.071 4.340 0.000 0.000 0.301 181 R C -0.564 175.868 176.300 0.220 0.000 0.962 181 R CA -0.368 55.808 56.100 0.126 0.000 0.882 181 R CB 1.079 31.430 30.300 0.085 0.000 1.143 181 R HN 0.084 nan 8.270 nan 0.000 0.452 182 T N -0.583 114.102 114.554 0.218 0.000 2.840 182 T HA 0.311 4.661 4.350 0.000 0.000 0.287 182 T C -0.880 173.984 174.700 0.274 0.000 0.991 182 T CA -1.027 61.255 62.100 0.302 0.000 0.964 182 T CB 1.405 70.406 68.868 0.222 0.000 0.954 182 T HN 0.563 nan 8.240 nan 0.000 0.438 183 D N 3.105 123.707 120.400 0.336 0.000 2.249 183 D HA 0.343 4.983 4.640 0.000 0.000 0.246 183 D C -0.039 176.377 176.300 0.194 0.000 1.114 183 D CA -0.186 53.956 54.000 0.237 0.000 0.854 183 D CB 1.781 42.716 40.800 0.225 0.000 1.132 183 D HN 0.528 nan 8.370 nan 0.000 0.461 184 S N 2.821 118.592 115.700 0.118 0.000 2.565 184 S HA 0.316 4.786 4.470 0.000 0.000 0.274 184 S C -2.088 172.517 174.600 0.008 0.000 1.309 184 S CA -1.080 57.141 58.200 0.035 0.000 1.043 184 S CB 1.148 64.385 63.200 0.062 0.000 0.939 184 S HN 0.349 nan 8.310 nan 0.000 0.504 185 P HA 0.226 nan 4.420 nan 0.000 0.271 185 P C -1.148 176.191 177.300 0.066 0.000 1.218 185 P CA -0.399 62.727 63.100 0.044 0.000 0.780 185 P CB 0.440 32.084 31.700 -0.094 0.000 0.901 186 K N 1.344 121.819 120.400 0.124 0.000 2.339 186 K HA 0.639 4.960 4.320 0.000 0.000 0.264 186 K C -0.338 176.358 176.600 0.161 0.000 0.986 186 K CA -0.459 55.901 56.287 0.122 0.000 0.866 186 K CB 1.544 34.118 32.500 0.124 0.000 1.103 186 K HN 0.462 nan 8.250 nan 0.000 0.441 187 A N 3.308 126.205 122.820 0.129 0.000 2.325 187 A HA 0.674 4.994 4.320 0.000 0.000 0.333 187 A C -0.931 176.773 177.584 0.200 0.000 1.155 187 A CA -0.534 51.574 52.037 0.118 0.000 0.814 187 A CB 0.551 19.573 19.000 0.037 0.000 1.206 187 A HN 0.910 nan 8.150 nan 0.000 0.482 188 H N -1.173 118.021 119.070 0.207 0.000 3.042 188 H HA 0.649 5.205 4.556 0.000 0.000 0.346 188 H C -2.156 173.370 175.328 0.329 0.000 1.294 188 H CA -0.851 55.329 56.048 0.220 0.000 1.141 188 H CB 0.894 30.759 29.762 0.173 0.000 1.872 188 H HN 0.432 nan 8.280 nan 0.000 0.541 189 V N 2.075 122.282 119.914 0.488 0.000 2.459 189 V HA 0.369 4.489 4.120 0.000 0.000 0.295 189 V C 0.545 176.928 176.094 0.482 0.000 1.029 189 V CA -0.393 62.193 62.300 0.477 0.000 0.874 189 V CB 1.453 33.574 31.823 0.496 0.000 0.985 189 V HN 0.990 nan 8.190 nan 0.000 0.438 190 T N 0.687 115.394 114.554 0.255 0.000 2.945 190 T HA 0.633 4.983 4.350 0.000 0.000 0.286 190 T C -0.704 173.580 174.700 -0.693 0.000 1.025 190 T CA -0.626 61.383 62.100 -0.152 0.000 1.039 190 T CB 1.588 70.434 68.868 -0.037 0.000 1.068 190 T HN 0.736 nan 8.240 nan 0.000 0.497 191 H N 0.113 118.459 119.070 -1.208 0.000 2.481 191 H HA 0.517 5.073 4.556 0.000 0.000 0.333 191 H C -1.011 173.799 175.328 -0.864 0.000 1.066 191 H CA -0.492 54.855 56.048 -1.168 0.000 1.209 191 H CB 0.709 29.575 29.762 -1.492 0.000 1.445 191 H HN 0.818 nan 8.280 nan 0.000 0.488 192 H N 4.624 123.328 119.070 -0.609 0.000 2.572 192 H HA 0.285 4.841 4.556 0.000 0.000 0.359 192 H C -2.183 172.931 175.328 -0.356 0.000 1.134 192 H CA -2.210 53.627 56.048 -0.351 0.000 1.187 192 H CB 1.372 30.970 29.762 -0.273 0.000 1.597 192 H HN 0.614 nan 8.280 nan 0.000 0.524 193 P HA -0.112 nan 4.420 nan 0.000 0.271 193 P C -0.497 176.757 177.300 -0.076 0.000 1.197 193 P CA 0.300 63.380 63.100 -0.035 0.000 0.777 193 P CB 0.732 32.432 31.700 -0.001 0.000 0.827 194 R N 0.037 120.507 120.500 -0.051 0.000 2.700 194 R HA 0.534 4.875 4.340 0.000 0.000 0.253 194 R C 0.254 176.527 176.300 -0.045 0.000 1.091 194 R CA -0.647 55.416 56.100 -0.061 0.000 1.104 194 R CB -0.033 30.246 30.300 -0.036 0.000 1.202 194 R HN 0.178 nan 8.270 nan 0.000 0.532 195 S N 1.057 116.729 115.700 -0.047 0.000 3.513 195 S HA 0.115 4.585 4.470 0.000 0.000 0.209 195 S C -0.159 174.427 174.600 -0.023 0.000 1.446 195 S CA -0.340 57.840 58.200 -0.034 0.000 1.150 195 S CB -0.566 62.611 63.200 -0.037 0.000 1.266 195 S HN 0.632 nan 8.310 nan 0.000 0.502 196 K N 0.264 120.655 120.400 -0.016 0.000 3.088 196 K HA -0.250 4.070 4.320 0.000 0.000 0.273 196 K C 0.793 177.390 176.600 -0.005 0.000 1.111 196 K CA 0.888 57.171 56.287 -0.007 0.000 0.803 196 K CB -1.328 31.169 32.500 -0.005 0.000 1.226 196 K HN 0.741 nan 8.250 nan 0.000 0.485 197 G N -0.955 107.838 108.800 -0.011 0.000 4.062 197 G HA2 -0.021 3.939 3.960 0.000 0.000 0.171 197 G HA3 -0.021 3.939 3.960 0.000 0.000 0.171 197 G C -0.730 174.156 174.900 -0.023 0.000 0.858 197 G CA -0.228 44.866 45.100 -0.010 0.000 0.924 197 G HN 0.223 nan 8.290 nan 0.000 0.359 198 E N 1.622 121.795 120.200 -0.045 0.000 2.145 198 E HA 0.473 4.824 4.350 0.000 0.000 0.262 198 E C -0.051 176.478 176.600 -0.118 0.000 0.883 198 E CA -0.656 55.696 56.400 -0.079 0.000 0.748 198 E CB 2.783 32.434 29.700 -0.081 0.000 1.140 198 E HN 0.372 nan 8.360 nan 0.000 0.417 199 V N 0.894 120.714 119.914 -0.156 0.000 2.834 199 V HA 0.391 4.511 4.120 0.000 0.000 0.301 199 V C 0.155 176.059 176.094 -0.316 0.000 1.066 199 V CA -0.345 61.793 62.300 -0.270 0.000 1.052 199 V CB 1.366 32.958 31.823 -0.386 0.000 1.021 199 V HN 0.488 nan 8.190 nan 0.000 0.480 200 T N 6.141 120.496 114.554 -0.332 0.000 2.801 200 T HA 0.551 4.901 4.350 0.000 0.000 0.306 200 T C -0.169 174.323 174.700 -0.346 0.000 1.020 200 T CA -0.193 61.730 62.100 -0.296 0.000 0.948 200 T CB 0.398 69.150 68.868 -0.194 0.000 0.962 200 T HN 0.599 nan 8.240 nan 0.000 0.465 201 L N 3.774 124.750 121.223 -0.412 0.000 2.331 201 L HA 0.566 4.907 4.340 0.000 0.000 0.278 201 L C 0.579 177.339 176.870 -0.184 0.000 1.106 201 L CA -0.512 54.109 54.840 -0.364 0.000 0.824 201 L CB 0.692 42.444 42.059 -0.512 0.000 1.142 201 L HN 0.439 nan 8.230 nan 0.000 0.443 202 R N 2.918 123.423 120.500 0.008 0.000 2.483 202 R HA 0.361 4.701 4.340 0.000 0.000 0.303 202 R C -1.415 174.996 176.300 0.185 0.000 0.987 202 R CA -0.397 55.737 56.100 0.057 0.000 0.881 202 R CB 1.410 31.614 30.300 -0.159 0.000 1.177 202 R HN 0.690 nan 8.270 nan 0.000 0.451 203 c N 6.684 125.458 118.600 0.289 0.000 2.265 203 c HA 0.535 5.105 4.570 0.000 0.000 0.332 203 c C -0.858 173.228 174.090 -0.006 0.000 1.248 203 c CA -0.567 55.863 56.329 0.169 0.000 1.727 203 c CB -0.785 41.722 42.510 -0.004 0.000 2.348 203 c HN 0.874 nan 8.230 nan 0.000 0.519 204 W N 4.373 125.637 121.300 -0.060 0.000 2.417 204 W HA 0.597 5.257 4.660 0.000 0.000 0.317 204 W C 0.082 176.572 176.519 -0.050 0.000 1.121 204 W CA -0.407 56.903 57.345 -0.058 0.000 1.208 204 W CB 1.175 30.422 29.460 -0.355 0.000 1.253 204 W HN 0.866 nan 8.180 nan 0.000 0.533 205 A N 4.457 127.464 122.820 0.312 0.000 2.318 205 A HA 0.890 5.210 4.320 0.000 0.000 0.317 205 A C -1.367 176.509 177.584 0.487 0.000 1.159 205 A CA -0.627 51.583 52.037 0.288 0.000 0.799 205 A CB 0.569 19.647 19.000 0.131 0.000 1.194 205 A HN 0.699 nan 8.150 nan 0.000 0.479 206 L N 1.421 122.887 121.223 0.406 0.000 2.401 206 L HA 0.694 5.034 4.340 0.000 0.000 0.266 206 L C 0.993 178.008 176.870 0.241 0.000 0.991 206 L CA -0.245 54.789 54.840 0.323 0.000 0.818 206 L CB 2.208 44.417 42.059 0.250 0.000 1.321 206 L HN 1.255 nan 8.230 nan 0.000 0.413 207 G N 2.063 110.911 108.800 0.079 0.000 2.246 207 G HA2 -0.287 3.674 3.960 0.000 0.000 0.273 207 G HA3 -0.287 3.674 3.960 0.000 0.000 0.273 207 G C -0.414 174.537 174.900 0.085 0.000 1.055 207 G CA 0.455 45.572 45.100 0.030 0.000 0.851 207 G HN 0.551 nan 8.290 nan 0.000 0.500 208 F N -1.384 118.635 119.950 0.115 0.000 2.470 208 F HA 0.872 5.399 4.527 0.000 0.000 0.329 208 F C -0.279 175.723 175.800 0.338 0.000 1.072 208 F CA -2.578 55.453 58.000 0.051 0.000 0.989 208 F CB 1.362 40.195 39.000 -0.279 0.000 1.193 208 F HN 0.168 nan 8.300 nan 0.000 0.481 209 Y N 2.869 123.414 120.300 0.408 0.000 2.479 209 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 209 Y C -2.983 173.188 175.900 0.451 0.000 1.055 209 Y CA -2.518 55.848 58.100 0.443 0.000 1.023 209 Y CB 2.485 41.123 38.460 0.297 0.000 1.287 209 Y HN 0.458 nan 8.280 nan 0.000 0.447 210 P HA 0.284 nan 4.420 nan 0.000 0.289 210 P C -0.212 177.027 177.300 -0.103 0.000 1.299 210 P CA 0.306 62.916 63.100 -0.816 0.000 0.766 210 P CB 0.820 32.056 31.700 -0.774 0.000 1.226 211 A N -0.971 121.569 122.820 -0.467 0.000 2.014 211 A HA -0.062 4.258 4.320 0.000 0.000 0.218 211 A C 0.624 178.196 177.584 -0.021 0.000 1.163 211 A CA 1.028 52.785 52.037 -0.466 0.000 0.652 211 A CB -1.156 17.059 19.000 -1.308 0.000 0.808 211 A HN 0.482 nan 8.150 nan 0.000 0.449 212 D N -0.155 120.152 120.400 -0.155 0.000 2.450 212 D HA 0.385 5.025 4.640 0.000 0.000 0.247 212 D C -0.541 175.670 176.300 -0.148 0.000 1.162 212 D CA 0.868 54.776 54.000 -0.153 0.000 0.879 212 D CB 1.100 41.781 40.800 -0.199 0.000 1.163 212 D HN 0.383 nan 8.370 nan 0.000 0.472 213 I N 0.400 120.891 120.570 -0.132 0.000 2.947 213 I HA 0.134 4.304 4.170 0.000 0.000 0.301 213 I C -1.462 174.596 176.117 -0.100 0.000 1.453 213 I CA -0.314 60.891 61.300 -0.158 0.000 0.984 213 I CB 2.474 40.199 38.000 -0.459 0.000 1.333 213 I HN 0.144 nan 8.210 nan 0.000 0.475 214 T N 6.396 120.931 114.554 -0.032 0.000 2.937 214 T HA 0.571 4.921 4.350 0.000 0.000 0.297 214 T C -1.110 173.642 174.700 0.087 0.000 0.991 214 T CA -0.370 61.743 62.100 0.023 0.000 0.990 214 T CB 1.342 70.221 68.868 0.018 0.000 0.991 214 T HN 0.190 nan 8.240 nan 0.000 0.440 215 L N 3.849 125.081 121.223 0.015 0.000 2.307 215 L HA 0.746 5.086 4.340 0.000 0.000 0.284 215 L C 0.634 177.508 176.870 0.006 0.000 1.023 215 L CA -0.259 54.565 54.840 -0.026 0.000 0.810 215 L CB 1.672 43.690 42.059 -0.068 0.000 1.231 215 L HN 0.854 nan 8.230 nan 0.000 0.423 216 T N -1.698 112.845 114.554 -0.018 0.000 2.900 216 T HA 0.627 4.978 4.350 0.000 0.000 0.295 216 T C -1.148 173.512 174.700 -0.066 0.000 1.044 216 T CA -0.726 61.399 62.100 0.042 0.000 0.995 216 T CB 0.952 69.908 68.868 0.146 0.000 1.072 216 T HN 0.348 nan 8.240 nan 0.000 0.473 217 W N 1.079 122.441 121.300 0.103 0.000 2.573 217 W HA 0.628 5.289 4.660 0.001 0.000 0.326 217 W C 0.053 176.645 176.519 0.122 0.000 1.049 217 W CA -0.580 56.838 57.345 0.123 0.000 1.220 217 W CB 2.124 31.665 29.460 0.134 0.000 1.373 217 W HN 0.675 nan 8.180 nan 0.000 0.507 218 Q N 2.164 122.232 119.800 0.448 0.000 2.394 218 Q HA 0.416 4.757 4.340 0.000 0.000 0.273 218 Q C -1.286 174.816 176.000 0.170 0.000 1.089 218 Q CA -1.323 54.627 55.803 0.245 0.000 0.812 218 Q CB 2.560 31.384 28.738 0.143 0.000 1.353 218 Q HN 0.296 nan 8.270 nan 0.000 0.438 219 L N 3.990 125.209 121.223 -0.007 0.000 2.352 219 L HA 0.228 4.569 4.340 0.000 0.000 0.272 219 L C -0.351 176.410 176.870 -0.181 0.000 1.109 219 L CA 0.178 54.829 54.840 -0.315 0.000 0.952 219 L CB -0.877 40.992 42.059 -0.315 0.000 1.314 219 L HN 0.807 nan 8.230 nan 0.000 0.427 220 N N 2.468 121.087 118.700 -0.134 0.000 2.704 220 N HA -0.193 4.547 4.740 0.000 0.000 0.259 220 N C 0.532 176.024 175.510 -0.030 0.000 0.957 220 N CA 0.887 53.903 53.050 -0.057 0.000 0.804 220 N CB -0.977 37.469 38.487 -0.068 0.000 0.917 220 N HN 0.869 nan 8.380 nan 0.000 0.545 221 G N -0.486 108.310 108.800 -0.007 0.000 2.302 221 G HA2 0.013 3.973 3.960 0.000 0.000 0.108 221 G HA3 0.013 3.973 3.960 0.000 0.000 0.108 221 G C -1.034 173.879 174.900 0.022 0.000 0.930 221 G CA 0.069 45.171 45.100 0.004 0.000 1.168 221 G HN 0.635 nan 8.290 nan 0.000 0.398 222 E N 1.952 122.165 120.200 0.022 0.000 2.243 222 E HA 0.557 4.908 4.350 0.000 0.000 0.260 222 E C -0.728 175.909 176.600 0.060 0.000 0.985 222 E CA -0.576 55.846 56.400 0.037 0.000 0.858 222 E CB 1.359 31.075 29.700 0.027 0.000 1.210 222 E HN 0.517 nan 8.360 nan 0.000 0.411 223 E N 0.421 120.663 120.200 0.070 0.000 2.390 223 E HA 0.225 4.575 4.350 0.000 0.000 0.261 223 E C -0.413 176.252 176.600 0.109 0.000 1.076 223 E CA -0.263 56.199 56.400 0.103 0.000 0.905 223 E CB 0.791 30.541 29.700 0.084 0.000 0.984 223 E HN 0.305 nan 8.360 nan 0.000 0.427 224 L N 3.240 124.558 121.223 0.157 0.000 2.321 224 L HA 0.125 4.465 4.340 0.000 0.000 0.272 224 L C 0.816 177.762 176.870 0.126 0.000 1.050 224 L CA -0.122 54.803 54.840 0.141 0.000 0.893 224 L CB 0.543 42.708 42.059 0.178 0.000 1.272 224 L HN 0.687 nan 8.230 nan 0.000 0.435 225 T N -0.828 113.778 114.554 0.086 0.000 2.755 225 T HA -0.075 4.275 4.350 0.000 0.000 0.251 225 T C 1.414 176.146 174.700 0.053 0.000 1.044 225 T CA 0.537 62.678 62.100 0.067 0.000 1.154 225 T CB 0.048 68.942 68.868 0.043 0.000 0.866 225 T HN 0.409 nan 8.240 nan 0.000 0.416 226 Q N 1.133 120.957 119.800 0.041 0.000 2.444 226 Q HA 0.138 4.478 4.340 0.000 0.000 0.206 226 Q C -0.139 175.876 176.000 0.025 0.000 0.948 226 Q CA 0.601 56.421 55.803 0.027 0.000 0.946 226 Q CB -0.008 28.743 28.738 0.020 0.000 1.027 226 Q HN 0.445 nan 8.270 nan 0.000 0.513 227 D N 0.543 120.963 120.400 0.033 0.000 2.613 227 D HA 0.342 4.982 4.640 0.000 0.000 0.312 227 D C -1.195 175.117 176.300 0.020 0.000 1.202 227 D CA -0.008 54.005 54.000 0.021 0.000 0.825 227 D CB 0.140 40.951 40.800 0.018 0.000 1.113 227 D HN -0.048 nan 8.370 nan 0.000 0.502 228 M N 0.707 120.324 119.600 0.029 0.000 2.325 228 M HA 0.331 4.811 4.480 0.000 0.000 0.285 228 M C -1.752 174.579 176.300 0.051 0.000 1.119 228 M CA -0.435 54.894 55.300 0.049 0.000 0.959 228 M CB 2.062 34.723 32.600 0.102 0.000 1.737 228 M HN -0.138 nan 8.290 nan 0.000 0.486 229 E N 3.742 123.990 120.200 0.080 0.000 2.231 229 E HA 0.694 5.044 4.350 0.000 0.000 0.277 229 E C -1.427 175.210 176.600 0.061 0.000 0.999 229 E CA -0.699 55.753 56.400 0.087 0.000 0.827 229 E CB 1.921 31.727 29.700 0.177 0.000 1.101 229 E HN 0.535 nan 8.360 nan 0.000 0.393 230 L N -0.508 120.607 121.223 -0.180 0.000 2.630 230 L HA 0.667 5.007 4.340 0.000 0.000 0.258 230 L C -0.836 175.590 176.870 -0.740 0.000 1.072 230 L CA -1.163 53.387 54.840 -0.483 0.000 0.885 230 L CB 0.422 42.346 42.059 -0.225 0.000 1.502 230 L HN 0.263 nan 8.230 nan 0.000 0.406 231 V N -3.218 116.157 119.914 -0.897 0.000 3.046 231 V HA 0.672 4.792 4.120 0.000 0.000 0.316 231 V C -0.169 175.719 176.094 -0.344 0.000 1.104 231 V CA -0.635 61.276 62.300 -0.648 0.000 1.006 231 V CB 1.682 33.006 31.823 -0.832 0.000 1.058 231 V HN 1.025 nan 8.190 nan 0.000 0.440 232 E N 1.070 121.150 120.200 -0.201 0.000 2.360 232 E HA 0.206 4.556 4.350 0.000 0.000 0.269 232 E C -0.220 176.357 176.600 -0.038 0.000 1.022 232 E CA -0.265 56.078 56.400 -0.094 0.000 0.887 232 E CB 0.877 30.547 29.700 -0.050 0.000 0.990 232 E HN 0.875 nan 8.360 nan 0.000 0.426 233 T N 4.549 119.117 114.554 0.023 0.000 2.934 233 T HA 0.067 4.418 4.350 0.000 0.000 0.306 233 T C -0.157 174.656 174.700 0.189 0.000 1.042 233 T CA 0.305 62.490 62.100 0.141 0.000 1.145 233 T CB 0.131 69.102 68.868 0.173 0.000 0.982 233 T HN 0.404 nan 8.240 nan 0.000 0.544 234 R N 3.215 123.871 120.500 0.259 0.000 2.686 234 R HA 0.580 4.920 4.340 0.000 0.000 0.283 234 R C -3.151 173.279 176.300 0.217 0.000 0.978 234 R CA -2.462 53.775 56.100 0.229 0.000 0.897 234 R CB 1.006 31.387 30.300 0.135 0.000 1.192 234 R HN 0.262 nan 8.270 nan 0.000 0.457 235 P HA 0.048 nan 4.420 nan 0.000 0.276 235 P C -0.068 177.101 177.300 -0.219 0.000 1.235 235 P CA -0.166 62.731 63.100 -0.340 0.000 0.772 235 P CB 1.604 33.149 31.700 -0.259 0.000 0.871 236 A N 3.602 126.242 122.820 -0.300 0.000 1.969 236 A HA 0.196 4.516 4.320 0.000 0.000 0.218 236 A C 1.738 179.242 177.584 -0.134 0.000 1.169 236 A CA 1.762 53.705 52.037 -0.157 0.000 0.635 236 A CB -1.297 17.610 19.000 -0.154 0.000 0.810 236 A HN 0.686 nan 8.150 nan 0.000 0.445 237 G N -0.341 108.346 108.800 -0.188 0.000 2.238 237 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 237 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 237 G C 0.485 175.313 174.900 -0.121 0.000 0.996 237 G CA 0.842 45.866 45.100 -0.128 0.000 0.632 237 G HN 0.781 nan 8.290 nan 0.000 0.503 238 D N 0.508 120.826 120.400 -0.138 0.000 2.349 238 D HA 0.408 5.048 4.640 0.000 0.000 0.214 238 D C 1.813 178.031 176.300 -0.137 0.000 1.063 238 D CA 0.831 54.764 54.000 -0.111 0.000 0.847 238 D CB -0.331 40.417 40.800 -0.086 0.000 0.933 238 D HN 1.635 nan 8.370 nan 0.000 0.513 239 G N 0.072 108.751 108.800 -0.201 0.000 2.213 239 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 239 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 239 G C 0.586 175.350 174.900 -0.225 0.000 0.991 239 G CA 0.523 45.498 45.100 -0.210 0.000 0.629 239 G HN 0.788 nan 8.290 nan 0.000 0.517 240 T N -1.499 112.909 114.554 -0.245 0.000 2.849 240 T HA 0.794 5.144 4.350 0.000 0.000 0.276 240 T C -0.084 174.268 174.700 -0.579 0.000 0.971 240 T CA -0.559 61.427 62.100 -0.189 0.000 0.949 240 T CB 1.956 70.770 68.868 -0.091 0.000 1.093 240 T HN 0.435 nan 8.240 nan 0.000 0.545 241 F N -0.475 119.175 119.950 -0.501 0.000 2.620 241 F HA 0.591 5.118 4.527 0.000 0.000 0.320 241 F C 0.125 175.391 175.800 -0.890 0.000 1.069 241 F CA -0.982 56.606 58.000 -0.686 0.000 0.953 241 F CB 2.477 41.038 39.000 -0.732 0.000 1.322 241 F HN 0.583 nan 8.300 nan 0.000 0.479 242 Q N 1.139 120.875 119.800 -0.106 0.000 2.423 242 Q HA 0.648 4.988 4.340 0.000 0.000 0.278 242 Q C -1.462 174.797 176.000 0.432 0.000 1.097 242 Q CA -1.280 54.664 55.803 0.236 0.000 0.809 242 Q CB 3.782 32.676 28.738 0.262 0.000 1.391 242 Q HN 0.481 nan 8.270 nan 0.000 0.428 243 K N 1.597 122.290 120.400 0.488 0.000 2.562 243 K HA 0.473 4.793 4.320 0.000 0.000 0.267 243 K C -1.970 174.739 176.600 0.182 0.000 0.938 243 K CA -0.619 55.817 56.287 0.248 0.000 0.840 243 K CB 2.040 34.670 32.500 0.217 0.000 1.390 243 K HN 0.771 nan 8.250 nan 0.000 0.428 244 W N 1.025 122.237 121.300 -0.146 0.000 3.031 244 W HA 0.827 5.487 4.660 0.000 0.000 0.337 244 W C -1.921 174.470 176.519 -0.212 0.000 1.187 244 W CA -1.031 56.095 57.345 -0.364 0.000 1.166 244 W CB 1.380 30.214 29.460 -1.044 0.000 1.437 244 W HN 0.670 nan 8.180 nan 0.000 0.551 245 A N 2.144 125.166 122.820 0.336 0.000 2.449 245 A HA 0.756 5.076 4.320 0.000 0.000 0.302 245 A C -0.834 177.133 177.584 0.639 0.000 1.048 245 A CA -0.401 51.873 52.037 0.395 0.000 0.708 245 A CB 1.716 20.858 19.000 0.237 0.000 1.274 245 A HN 1.002 nan 8.150 nan 0.000 0.410 246 S N 0.159 116.181 115.700 0.537 0.000 2.627 246 S HA 0.894 5.365 4.470 0.000 0.000 0.283 246 S C -0.617 173.947 174.600 -0.059 0.000 1.127 246 S CA -0.083 58.255 58.200 0.229 0.000 0.863 246 S CB 1.401 64.661 63.200 0.100 0.000 1.121 246 S HN 2.165 nan 8.310 nan 0.000 0.479 247 V N -1.056 118.622 119.914 -0.393 0.000 3.087 247 V HA 0.862 4.982 4.120 0.000 0.000 0.306 247 V C -0.390 175.454 176.094 -0.417 0.000 1.187 247 V CA -1.000 61.051 62.300 -0.414 0.000 0.999 247 V CB 1.078 32.543 31.823 -0.596 0.000 1.049 247 V HN 1.201 nan 8.190 nan 0.000 0.431 248 V N 0.856 120.588 119.914 -0.304 0.000 2.509 248 V HA 0.895 5.015 4.120 0.000 0.000 0.284 248 V C -0.038 175.845 176.094 -0.352 0.000 1.047 248 V CA -0.454 61.678 62.300 -0.281 0.000 0.952 248 V CB 0.947 32.667 31.823 -0.171 0.000 0.988 248 V HN 0.873 nan 8.190 nan 0.000 0.469 249 V N 4.936 124.634 119.914 -0.361 0.000 2.932 249 V HA 0.465 4.585 4.120 0.000 0.000 0.307 249 V C -2.548 173.422 176.094 -0.206 0.000 1.147 249 V CA -1.483 60.571 62.300 -0.409 0.000 0.951 249 V CB 2.910 34.276 31.823 -0.762 0.000 1.031 249 V HN 0.835 nan 8.190 nan 0.000 0.426 250 P HA 0.158 nan 4.420 nan 0.000 0.268 250 P C -0.242 177.058 177.300 -0.001 0.000 1.204 250 P CA -0.067 63.014 63.100 -0.031 0.000 0.768 250 P CB 0.977 32.685 31.700 0.014 0.000 0.842 251 L N 2.517 123.750 121.223 0.016 0.000 2.483 251 L HA 0.245 4.585 4.340 0.000 0.000 0.276 251 L C 1.598 178.513 176.870 0.074 0.000 1.213 251 L CA 1.716 56.592 54.840 0.061 0.000 0.843 251 L CB -0.353 41.745 42.059 0.066 0.000 1.107 251 L HN 0.837 nan 8.230 nan 0.000 0.487 252 G N 2.737 111.597 108.800 0.099 0.000 4.365 252 G HA2 -0.269 3.691 3.960 0.000 0.000 0.214 252 G HA3 -0.269 3.691 3.960 0.000 0.000 0.214 252 G C 0.292 175.256 174.900 0.107 0.000 1.450 252 G CA -0.079 45.075 45.100 0.090 0.000 0.937 252 G HN 0.516 nan 8.290 nan 0.000 0.625 253 K N 2.939 123.403 120.400 0.107 0.000 2.111 253 K HA 0.282 4.602 4.320 0.000 0.000 0.249 253 K C 1.093 177.819 176.600 0.209 0.000 1.157 253 K CA 0.978 57.349 56.287 0.139 0.000 1.048 253 K CB 0.291 32.864 32.500 0.121 0.000 1.498 253 K HN 0.927 nan 8.250 nan 0.000 0.344 254 E N -0.226 120.112 120.200 0.231 0.000 2.633 254 E HA 0.006 4.356 4.350 0.000 0.000 0.222 254 E C 0.588 177.400 176.600 0.353 0.000 0.899 254 E CA -0.260 56.317 56.400 0.295 0.000 1.292 254 E CB 0.111 29.917 29.700 0.176 0.000 1.257 254 E HN 0.105 nan 8.360 nan 0.000 0.626 255 Q N 1.720 121.676 119.800 0.261 0.000 2.472 255 Q HA -0.003 4.337 4.340 0.000 0.000 0.208 255 Q C 0.972 177.086 176.000 0.192 0.000 0.958 255 Q CA 0.796 56.732 55.803 0.222 0.000 0.932 255 Q CB -0.045 28.777 28.738 0.141 0.000 1.007 255 Q HN 0.446 nan 8.270 nan 0.000 0.508 256 N N -1.162 117.645 118.700 0.177 0.000 2.313 256 N HA -0.060 4.680 4.740 0.000 0.000 0.207 256 N C -0.760 174.726 175.510 -0.041 0.000 1.141 256 N CA -0.028 53.055 53.050 0.056 0.000 0.830 256 N CB -0.188 38.287 38.487 -0.020 0.000 1.008 256 N HN 0.049 nan 8.380 nan 0.000 0.481 257 Y N 0.843 121.246 120.300 0.172 0.000 2.352 257 Y HA 0.424 4.974 4.550 0.000 0.000 0.339 257 Y C 0.497 176.659 175.900 0.438 0.000 0.992 257 Y CA -0.712 57.542 58.100 0.257 0.000 1.100 257 Y CB 1.906 40.445 38.460 0.132 0.000 1.192 257 Y HN 0.014 nan 8.280 nan 0.000 0.458 258 T N -0.111 114.801 114.554 0.597 0.000 2.886 258 T HA 0.470 4.820 4.350 0.000 0.000 0.292 258 T C -1.060 173.674 174.700 0.056 0.000 1.012 258 T CA -0.795 61.503 62.100 0.330 0.000 0.982 258 T CB 1.021 69.977 68.868 0.145 0.000 1.018 258 T HN 0.744 nan 8.240 nan 0.000 0.451 259 c N 4.096 122.428 118.600 -0.447 0.000 2.341 259 c HA 0.761 5.331 4.570 0.000 0.000 0.338 259 c C -0.076 173.749 174.090 -0.442 0.000 1.257 259 c CA -0.576 55.202 56.329 -0.920 0.000 1.883 259 c CB -0.130 41.593 42.510 -1.312 0.000 2.334 259 c HN 0.984 nan 8.230 nan 0.000 0.524 260 R N 4.481 124.753 120.500 -0.381 0.000 2.599 260 R HA 0.680 5.020 4.340 0.000 0.000 0.295 260 R C -1.487 174.567 176.300 -0.410 0.000 0.963 260 R CA -0.603 55.280 56.100 -0.362 0.000 0.883 260 R CB 1.986 32.118 30.300 -0.279 0.000 1.171 260 R HN 0.582 nan 8.270 nan 0.000 0.450 261 V N 3.932 123.550 119.914 -0.494 0.000 2.409 261 V HA 0.383 4.503 4.120 0.000 0.000 0.291 261 V C -1.101 174.705 176.094 -0.479 0.000 1.020 261 V CA -0.846 61.240 62.300 -0.357 0.000 0.848 261 V CB 1.131 32.819 31.823 -0.225 0.000 0.990 261 V HN 0.602 nan 8.190 nan 0.000 0.430 262 Y N 3.715 123.966 120.300 -0.082 0.000 2.341 262 Y HA 0.697 5.248 4.550 0.000 0.000 0.338 262 Y C 0.115 175.996 175.900 -0.032 0.000 0.965 262 Y CA -0.417 57.650 58.100 -0.055 0.000 1.108 262 Y CB 1.374 39.793 38.460 -0.069 0.000 1.180 262 Y HN 0.673 nan 8.280 nan 0.000 0.458 263 H N 2.507 121.573 119.070 -0.007 0.000 3.085 263 H HA 0.154 4.710 4.556 0.000 0.000 0.356 263 H C -0.974 174.341 175.328 -0.022 0.000 1.178 263 H CA -0.779 55.231 56.048 -0.064 0.000 1.214 263 H CB 2.122 31.803 29.762 -0.134 0.000 1.881 263 H HN 0.914 nan 8.280 nan 0.000 0.538 264 E N 1.961 121.973 120.200 -0.313 0.000 2.409 264 E HA 0.283 4.633 4.350 0.000 0.000 0.257 264 E C 0.743 177.378 176.600 0.058 0.000 1.150 264 E CA 0.468 56.787 56.400 -0.136 0.000 0.942 264 E CB 0.750 30.331 29.700 -0.200 0.000 0.979 264 E HN 0.835 nan 8.360 nan 0.000 0.447 265 G N 1.202 110.047 108.800 0.075 0.000 2.458 265 G HA2 -0.321 3.639 3.960 0.000 0.000 0.237 265 G HA3 -0.321 3.639 3.960 0.000 0.000 0.237 265 G C 0.155 175.131 174.900 0.126 0.000 1.113 265 G CA 0.310 45.489 45.100 0.132 0.000 0.655 265 G HN 0.508 nan 8.290 nan 0.000 0.513 266 L N 2.984 124.298 121.223 0.152 0.000 2.499 266 L HA 0.386 4.726 4.340 0.000 0.000 0.273 266 L C -0.104 176.799 176.870 0.055 0.000 1.195 266 L CA -0.665 54.231 54.840 0.092 0.000 0.882 266 L CB 0.813 42.924 42.059 0.086 0.000 1.133 266 L HN 0.061 nan 8.230 nan 0.000 0.483 267 P HA -0.092 nan 4.420 nan 0.000 0.217 267 P C -0.968 176.344 177.300 0.020 0.000 1.150 267 P CA 0.986 64.102 63.100 0.027 0.000 0.832 267 P CB 0.237 31.949 31.700 0.020 0.000 0.787 268 E N -3.704 116.503 120.200 0.011 0.000 2.409 268 E HA 0.400 4.750 4.350 0.000 0.000 0.280 268 E C -3.157 173.422 176.600 -0.034 0.000 1.079 268 E CA -2.491 53.911 56.400 0.004 0.000 0.840 268 E CB -0.160 29.541 29.700 0.001 0.000 1.309 268 E HN -0.304 nan 8.360 nan 0.000 0.447 269 P HA -0.043 nan 4.420 nan 0.000 0.263 269 P C -0.681 176.492 177.300 -0.211 0.000 1.168 269 P CA 0.424 63.380 63.100 -0.241 0.000 0.759 269 P CB 0.308 31.778 31.700 -0.383 0.000 0.782 270 L N 2.668 123.749 121.223 -0.236 0.000 2.350 270 L HA 0.348 4.688 4.340 0.000 0.000 0.275 270 L C 0.618 177.371 176.870 -0.195 0.000 1.099 270 L CA -0.006 54.735 54.840 -0.164 0.000 0.808 270 L CB 0.579 42.563 42.059 -0.125 0.000 1.149 270 L HN 0.298 nan 8.230 nan 0.000 0.442 271 T N 4.123 118.603 114.554 -0.122 0.000 2.812 271 T HA 0.661 5.011 4.350 0.000 0.000 0.282 271 T C -0.359 174.305 174.700 -0.059 0.000 0.990 271 T CA -0.451 61.586 62.100 -0.106 0.000 0.960 271 T CB 1.553 70.380 68.868 -0.067 0.000 0.948 271 T HN 0.324 nan 8.240 nan 0.000 0.438 272 L N 3.036 124.219 121.223 -0.066 0.000 2.376 272 L HA 0.784 5.124 4.340 0.000 0.000 0.258 272 L C -0.407 176.504 176.870 0.069 0.000 1.013 272 L CA -1.076 53.767 54.840 0.005 0.000 0.822 272 L CB 2.403 44.469 42.059 0.012 0.000 1.388 272 L HN 0.721 nan 8.230 nan 0.000 0.413 273 R N 0.127 120.726 120.500 0.165 0.000 2.870 273 R HA 0.447 4.787 4.340 0.000 0.000 0.262 273 R C -1.493 175.022 176.300 0.359 0.000 1.112 273 R CA -0.903 55.374 56.100 0.296 0.000 0.976 273 R CB 1.590 32.036 30.300 0.244 0.000 1.261 273 R HN 0.616 nan 8.270 nan 0.000 0.453 274 W N 0.000 121.418 121.300 0.196 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.437 57.345 0.153 0.000 1.226 274 W CB 0.000 29.572 29.460 0.187 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535