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 1s5c_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDDKLYRADS RPPDEIKQSG GLMPRXXXXX XXXXXXMNIN LYDHARGTQX DATA SEQUENCE GFVRHDDGYV STSISLRSAH LVGQTILSGH STYYIYVIAT APNMFNVNDV DATA SEQUENCE LGAYSPHPDE QEVSALGGIP YSQIYGWYRV HFGVLDEQLH RNRGYRDRYY DATA SEQUENCE SNLDIAPAAD GYGLAGFPPE HRAWREEPWI HHAPPGcGNX XXXXXSNTcD DATA SEQUENCE EKTQSLGVKF LDEYQSKVKR QIFSGYQSDI DTHN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.506 175.510 -0.006 0.000 1.280 1 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 1 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 2 D N -0.607 119.789 120.400 -0.007 0.000 2.352 2 D HA 0.031 4.671 4.640 0.000 0.000 0.236 2 D C -0.702 175.575 176.300 -0.038 0.000 1.148 2 D CA 0.111 54.103 54.000 -0.012 0.000 0.844 2 D CB -0.432 40.358 40.800 -0.015 0.000 0.933 2 D HN 0.282 nan 8.370 nan 0.000 0.507 3 D N 0.726 121.108 120.400 -0.029 0.000 2.362 3 D HA 0.246 4.886 4.640 0.000 0.000 0.238 3 D C -0.061 176.189 176.300 -0.082 0.000 1.212 3 D CA 0.395 54.373 54.000 -0.036 0.000 0.902 3 D CB 0.773 41.563 40.800 -0.017 0.000 1.180 3 D HN 0.077 nan 8.370 nan 0.000 0.445 4 K N -0.011 120.324 120.400 -0.108 0.000 2.525 4 K HA 0.477 4.798 4.320 0.000 0.000 0.254 4 K C -0.789 175.580 176.600 -0.385 0.000 0.934 4 K CA -0.461 55.672 56.287 -0.258 0.000 0.802 4 K CB 1.979 34.288 32.500 -0.318 0.000 1.295 4 K HN 0.207 nan 8.250 nan 0.000 0.433 5 L N 1.820 122.764 121.223 -0.465 0.000 2.347 5 L HA 0.656 4.996 4.340 0.000 0.000 0.268 5 L C -1.026 175.409 176.870 -0.724 0.000 1.019 5 L CA -1.063 53.545 54.840 -0.386 0.000 0.806 5 L CB 0.774 42.770 42.059 -0.106 0.000 1.339 5 L HN 0.516 nan 8.230 nan 0.000 0.463 6 Y N -0.281 120.098 120.300 0.131 0.000 2.479 6 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 6 Y C -0.701 175.312 175.900 0.188 0.000 1.055 6 Y CA -0.854 57.351 58.100 0.175 0.000 1.023 6 Y CB 1.895 40.448 38.460 0.154 0.000 1.287 6 Y HN 0.420 nan 8.280 nan 0.000 0.447 7 R N 1.976 122.709 120.500 0.388 0.000 2.512 7 R HA 0.883 5.223 4.340 0.000 0.000 0.291 7 R C -1.575 174.957 176.300 0.387 0.000 1.097 7 R CA -0.643 55.651 56.100 0.324 0.000 0.940 7 R CB 1.190 31.645 30.300 0.258 0.000 1.198 7 R HN 0.800 nan 8.270 nan 0.000 0.429 8 A N 3.099 126.105 122.820 0.310 0.000 2.462 8 A HA 0.362 4.682 4.320 0.000 0.000 0.243 8 A C -0.584 177.172 177.584 0.288 0.000 1.076 8 A CA 0.260 52.487 52.037 0.317 0.000 0.773 8 A CB 0.457 19.535 19.000 0.130 0.000 1.010 8 A HN 0.816 nan 8.150 nan 0.000 0.493 9 D N 0.536 121.172 120.400 0.394 0.000 2.878 9 D HA 0.164 4.804 4.640 0.000 0.000 0.211 9 D C 0.866 177.409 176.300 0.405 0.000 1.271 9 D CA 0.360 54.570 54.000 0.350 0.000 0.845 9 D CB 1.728 42.752 40.800 0.375 0.000 1.679 9 D HN 0.456 nan 8.370 nan 0.000 0.536 10 S N 2.773 118.630 115.700 0.263 0.000 2.453 10 S HA 0.001 4.471 4.470 0.000 0.000 0.231 10 S C 0.803 175.519 174.600 0.193 0.000 1.005 10 S CA 0.293 58.597 58.200 0.174 0.000 0.949 10 S CB 0.074 63.312 63.200 0.064 0.000 0.774 10 S HN 0.362 nan 8.310 nan 0.000 0.510 11 R N 3.011 123.630 120.500 0.199 0.000 2.347 11 R HA 0.361 4.701 4.340 0.000 0.000 0.304 11 R C -2.550 173.789 176.300 0.066 0.000 1.072 11 R CA -1.885 54.277 56.100 0.103 0.000 0.980 11 R CB 0.286 30.608 30.300 0.037 0.000 0.986 11 R HN 0.360 nan 8.270 nan 0.000 0.448 12 P HA 0.134 nan 4.420 nan 0.000 0.274 12 P C -2.237 174.759 177.300 -0.506 0.000 1.237 12 P CA -1.774 61.076 63.100 -0.415 0.000 0.793 12 P CB 0.637 32.239 31.700 -0.163 0.000 0.977 13 P HA -0.224 nan 4.420 nan 0.000 0.217 13 P C 1.280 178.300 177.300 -0.467 0.000 1.151 13 P CA 1.734 64.299 63.100 -0.892 0.000 0.849 13 P CB -0.240 30.656 31.700 -1.339 0.000 0.787 14 D N -0.130 120.081 120.400 -0.316 0.000 2.149 14 D HA -0.206 4.434 4.640 0.000 0.000 0.201 14 D C 1.881 178.075 176.300 -0.176 0.000 0.972 14 D CA 1.073 54.958 54.000 -0.192 0.000 0.835 14 D CB -0.637 40.093 40.800 -0.118 0.000 0.966 14 D HN 0.286 nan 8.370 nan 0.000 0.476 15 E N 0.379 120.480 120.200 -0.165 0.000 2.106 15 E HA -0.152 4.198 4.350 0.000 0.000 0.192 15 E C 2.313 178.821 176.600 -0.154 0.000 0.984 15 E CA 0.508 56.830 56.400 -0.130 0.000 0.806 15 E CB 0.042 29.687 29.700 -0.093 0.000 0.750 15 E HN 0.144 nan 8.360 nan 0.000 0.458 16 I N 1.679 122.131 120.570 -0.196 0.000 2.179 16 I HA -0.225 3.945 4.170 0.000 0.000 0.242 16 I C 2.877 178.855 176.117 -0.230 0.000 1.088 16 I CA 1.902 63.083 61.300 -0.199 0.000 1.357 16 I CB -1.598 36.248 38.000 -0.258 0.000 1.051 16 I HN 0.236 nan 8.210 nan 0.000 0.409 17 K N 0.569 120.767 120.400 -0.336 0.000 2.057 17 K HA -0.213 4.107 4.320 0.000 0.000 0.207 17 K C 2.021 178.385 176.600 -0.394 0.000 1.049 17 K CA 1.778 57.685 56.287 -0.633 0.000 0.931 17 K CB -1.150 31.024 32.500 -0.542 0.000 0.714 17 K HN 0.539 nan 8.250 nan 0.000 0.440 18 Q N -0.026 119.631 119.800 -0.238 0.000 2.167 18 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 18 Q C 1.929 177.858 176.000 -0.118 0.000 0.970 18 Q CA 1.660 57.372 55.803 -0.152 0.000 0.855 18 Q CB -0.014 28.656 28.738 -0.113 0.000 0.911 18 Q HN 0.590 nan 8.270 nan 0.000 0.438 19 S N -1.228 114.400 115.700 -0.119 0.000 2.528 19 S HA 0.149 4.619 4.470 0.000 0.000 0.219 19 S C 1.082 175.644 174.600 -0.062 0.000 0.985 19 S CA 0.589 58.742 58.200 -0.079 0.000 0.914 19 S CB 0.619 63.775 63.200 -0.074 0.000 0.776 19 S HN 0.716 nan 8.310 nan 0.000 0.526 20 G N 0.570 109.315 108.800 -0.091 0.000 2.175 20 G HA2 0.010 3.971 3.960 0.000 0.000 0.244 20 G HA3 0.010 3.971 3.960 0.000 0.000 0.244 20 G C 0.402 175.325 174.900 0.038 0.000 0.982 20 G CA -0.184 44.896 45.100 -0.033 0.000 0.641 20 G HN 1.151 nan 8.290 nan 0.000 0.527 21 G N -1.439 107.364 108.800 0.006 0.000 2.368 21 G HA2 0.455 4.415 3.960 0.000 0.000 0.269 21 G HA3 0.455 4.415 3.960 0.000 0.000 0.269 21 G C -1.191 173.678 174.900 -0.051 0.000 1.291 21 G CA -0.390 44.738 45.100 0.047 0.000 0.903 21 G HN 0.957 nan 8.290 nan 0.000 0.483 22 L N 1.310 122.492 121.223 -0.068 0.000 2.288 22 L HA 0.510 4.850 4.340 0.000 0.000 0.283 22 L C 0.081 176.921 176.870 -0.051 0.000 1.072 22 L CA -0.497 54.280 54.840 -0.105 0.000 0.862 22 L CB 0.945 42.918 42.059 -0.143 0.000 1.245 22 L HN 0.353 nan 8.230 nan 0.000 0.432 23 M N 4.471 124.035 119.600 -0.059 0.000 2.342 23 M HA 0.475 4.955 4.480 0.000 0.000 0.332 23 M C -2.163 174.058 176.300 -0.131 0.000 1.166 23 M CA -3.028 52.228 55.300 -0.073 0.000 1.086 23 M CB 0.525 33.081 32.600 -0.073 0.000 1.541 23 M HN 0.078 nan 8.290 nan 0.000 0.462 24 P HA 0.273 nan 4.420 nan 0.000 0.274 24 P C -0.094 176.975 177.300 -0.385 0.000 1.246 24 P CA -0.553 62.392 63.100 -0.258 0.000 0.795 24 P CB 0.592 32.220 31.700 -0.120 0.000 1.006 38 N N 3.977 122.696 118.700 0.032 0.000 2.468 38 N HA 0.508 5.248 4.740 0.000 0.000 0.265 38 N C -1.386 174.157 175.510 0.055 0.000 1.199 38 N CA 0.158 53.238 53.050 0.050 0.000 0.928 38 N CB 0.660 39.186 38.487 0.064 0.000 1.059 38 N HN 0.558 nan 8.380 nan 0.000 0.467 39 I N 3.140 123.746 120.570 0.060 0.000 2.411 39 I HA 0.281 4.451 4.170 0.000 0.000 0.284 39 I C -0.612 175.603 176.117 0.163 0.000 1.012 39 I CA -0.565 60.775 61.300 0.066 0.000 1.119 39 I CB 1.168 39.152 38.000 -0.026 0.000 1.261 39 I HN 0.540 nan 8.210 nan 0.000 0.448 40 N N 6.220 125.096 118.700 0.293 0.000 2.648 40 N HA 0.092 4.832 4.740 0.000 0.000 0.272 40 N C -0.179 175.456 175.510 0.209 0.000 1.118 40 N CA -0.484 52.707 53.050 0.236 0.000 0.973 40 N CB 1.851 40.433 38.487 0.159 0.000 1.565 40 N HN 0.486 nan 8.380 nan 0.000 0.542 41 L N 5.155 126.393 121.223 0.025 0.000 2.093 41 L HA 0.040 4.380 4.340 0.000 0.000 0.208 41 L C 1.761 178.525 176.870 -0.177 0.000 1.085 41 L CA 1.751 56.343 54.840 -0.414 0.000 0.755 41 L CB -0.898 40.849 42.059 -0.521 0.000 0.904 41 L HN 0.725 nan 8.230 nan 0.000 0.435 42 Y N 0.632 120.765 120.300 -0.277 0.000 2.145 42 Y HA -0.247 4.304 4.550 0.000 0.000 0.286 42 Y C 2.233 178.066 175.900 -0.112 0.000 1.145 42 Y CA 2.081 60.019 58.100 -0.270 0.000 1.148 42 Y CB -0.476 37.752 38.460 -0.385 0.000 0.981 42 Y HN 0.322 nan 8.280 nan 0.000 0.507 43 D N -1.356 119.004 120.400 -0.067 0.000 2.144 43 D HA -0.196 4.444 4.640 0.000 0.000 0.199 43 D C 2.045 178.313 176.300 -0.053 0.000 0.984 43 D CA 1.873 55.818 54.000 -0.092 0.000 0.834 43 D CB -0.648 40.176 40.800 0.040 0.000 0.955 43 D HN 0.597 nan 8.370 nan 0.000 0.465 44 H N 0.617 119.647 119.070 -0.066 0.000 2.353 44 H HA 0.022 4.578 4.556 0.000 0.000 0.300 44 H C 1.751 177.040 175.328 -0.066 0.000 1.090 44 H CA 2.194 58.223 56.048 -0.031 0.000 1.327 44 H CB -0.135 29.607 29.762 -0.033 0.000 1.383 44 H HN 0.047 nan 8.280 nan 0.000 0.508 45 A N 1.051 123.660 122.820 -0.352 0.000 2.016 45 A HA -0.045 4.275 4.320 0.000 0.000 0.217 45 A C 2.284 179.761 177.584 -0.179 0.000 1.162 45 A CA 1.165 53.000 52.037 -0.337 0.000 0.662 45 A CB -0.361 18.540 19.000 -0.166 0.000 0.812 45 A HN 0.678 nan 8.150 nan 0.000 0.450 46 R N -0.275 120.088 120.500 -0.229 0.000 2.334 46 R HA 0.202 4.542 4.340 0.000 0.000 0.216 46 R C 0.852 177.098 176.300 -0.091 0.000 0.905 46 R CA 0.422 56.424 56.100 -0.162 0.000 1.064 46 R CB -0.478 29.596 30.300 -0.377 0.000 1.046 46 R HN 0.248 nan 8.270 nan 0.000 0.508 47 G N 1.204 109.934 108.800 -0.117 0.000 2.554 47 G HA2 0.116 4.077 3.960 0.000 0.000 0.238 47 G HA3 0.116 4.077 3.960 0.000 0.000 0.238 47 G C -0.514 174.348 174.900 -0.064 0.000 1.259 47 G CA -0.239 44.818 45.100 -0.072 0.000 0.843 47 G HN 0.130 nan 8.290 nan 0.000 0.582 48 T N 1.471 115.999 114.554 -0.044 0.000 2.918 48 T HA 0.296 4.646 4.350 0.000 0.000 0.302 48 T C 0.327 174.979 174.700 -0.080 0.000 1.045 48 T CA 0.299 62.367 62.100 -0.053 0.000 1.114 48 T CB 1.169 70.016 68.868 -0.034 0.000 0.965 48 T HN 0.556 nan 8.240 nan 0.000 0.540 52 F N 0.570 120.451 119.950 -0.115 0.000 2.641 52 F HA 0.720 5.247 4.527 0.000 0.000 0.308 52 F C -0.595 175.103 175.800 -0.169 0.000 1.105 52 F CA -1.297 56.629 58.000 -0.124 0.000 0.964 52 F CB 1.169 nan 39.000 nan 0.000 1.294 52 F HN 0.178 nan 8.300 nan 0.000 0.442 53 V N 2.864 122.698 119.914 -0.133 0.000 2.555 53 V HA 0.316 4.436 4.120 0.000 0.000 0.286 53 V C 0.995 177.036 176.094 -0.088 0.000 1.044 53 V CA -0.684 61.563 62.300 -0.089 0.000 1.026 53 V CB 1.165 32.979 31.823 -0.016 0.000 0.981 53 V HN 0.934 nan 8.190 nan 0.000 0.480 54 R N 3.512 123.980 120.500 -0.053 0.000 3.752 54 R HA -0.177 4.163 4.340 0.000 0.000 0.227 54 R C 0.528 176.974 176.300 0.243 0.000 0.592 54 R CA 0.729 56.841 56.100 0.021 0.000 0.981 54 R CB -0.271 29.999 30.300 -0.051 0.000 0.973 54 R HN 1.025 nan 8.270 nan 0.000 0.330 55 H N 0.038 119.221 119.070 0.188 0.000 2.904 55 H HA 0.319 4.875 4.556 0.000 0.000 0.242 55 H C -0.833 174.616 175.328 0.202 0.000 1.193 55 H CA -0.850 55.320 56.048 0.203 0.000 0.946 55 H CB -0.041 29.787 29.762 0.110 0.000 2.135 55 H HN 0.320 nan 8.280 nan 0.000 0.652 56 D N 1.264 121.983 120.400 0.531 0.000 2.332 56 D HA 0.149 4.789 4.640 0.000 0.000 0.252 56 D C -0.082 176.416 176.300 0.330 0.000 1.050 56 D CA 0.091 54.302 54.000 0.353 0.000 0.970 56 D CB 0.998 41.947 40.800 0.249 0.000 1.141 56 D HN 0.284 nan 8.370 nan 0.000 0.485 57 D N 0.613 121.134 120.400 0.202 0.000 2.697 57 D HA -0.171 4.470 4.640 0.000 0.000 0.238 57 D C 0.866 177.293 176.300 0.210 0.000 1.152 57 D CA 1.051 55.166 54.000 0.192 0.000 0.666 57 D CB -1.100 39.829 40.800 0.216 0.000 1.037 57 D HN 0.842 nan 8.370 nan 0.000 0.423 58 G N -0.982 107.864 108.800 0.077 0.000 2.159 58 G HA2 -0.344 3.616 3.960 0.000 0.000 0.256 58 G HA3 -0.344 3.616 3.960 0.000 0.000 0.256 58 G C -0.070 174.677 174.900 -0.255 0.000 0.977 58 G CA 0.715 45.772 45.100 -0.072 0.000 0.652 58 G HN 0.510 nan 8.290 nan 0.000 0.531 59 Y N -1.872 118.302 120.300 -0.210 0.000 2.609 59 Y HA 0.674 5.224 4.550 0.000 0.000 0.342 59 Y C -0.022 175.683 175.900 -0.325 0.000 1.058 59 Y CA -0.532 57.332 58.100 -0.393 0.000 1.055 59 Y CB 2.449 40.358 38.460 -0.917 0.000 1.292 59 Y HN 0.597 nan 8.280 nan 0.000 0.476 60 V N 1.416 121.327 119.914 -0.006 0.000 2.569 60 V HA 0.649 4.769 4.120 0.000 0.000 0.301 60 V C -0.602 175.607 176.094 0.192 0.000 1.044 60 V CA -0.511 61.875 62.300 0.143 0.000 0.874 60 V CB 1.313 33.218 31.823 0.137 0.000 1.002 60 V HN 0.844 nan 8.190 nan 0.000 0.424 61 S N 4.846 120.740 115.700 0.323 0.000 2.593 61 S HA 0.792 5.262 4.470 0.000 0.000 0.269 61 S C 0.242 174.952 174.600 0.183 0.000 1.334 61 S CA 0.319 58.685 58.200 0.276 0.000 1.015 61 S CB 1.337 64.682 63.200 0.242 0.000 0.912 61 S HN 1.925 nan 8.310 nan 0.000 0.541 62 T N -1.147 113.501 114.554 0.157 0.000 2.696 62 T HA 0.755 5.105 4.350 0.000 0.000 0.291 62 T C -0.685 174.102 174.700 0.145 0.000 1.095 62 T CA -0.804 61.385 62.100 0.149 0.000 1.026 62 T CB 1.073 70.012 68.868 0.118 0.000 1.390 62 T HN 0.814 nan 8.240 nan 0.000 0.513 63 S N -0.082 115.724 115.700 0.177 0.000 2.634 63 S HA 0.568 5.039 4.470 0.000 0.000 0.296 63 S C 0.970 175.701 174.600 0.217 0.000 1.104 63 S CA -1.009 57.297 58.200 0.177 0.000 0.920 63 S CB 1.303 64.612 63.200 0.181 0.000 1.111 63 S HN 0.625 nan 8.310 nan 0.000 0.493 64 I N 1.289 121.968 120.570 0.182 0.000 2.500 64 I HA 0.011 4.181 4.170 0.000 0.000 0.252 64 I C 1.271 177.567 176.117 0.297 0.000 1.142 64 I CA 0.983 62.393 61.300 0.184 0.000 1.451 64 I CB -1.299 36.771 38.000 0.117 0.000 1.093 64 I HN 0.768 nan 8.210 nan 0.000 0.430 65 S N -0.243 115.613 115.700 0.260 0.000 2.599 65 S HA 0.387 4.858 4.470 0.000 0.000 0.294 65 S C 0.362 174.805 174.600 -0.261 0.000 1.094 65 S CA -0.682 57.578 58.200 0.100 0.000 0.931 65 S CB 2.395 65.600 63.200 0.009 0.000 1.093 65 S HN -0.001 nan 8.310 nan 0.000 0.488 66 L N 1.197 121.860 121.223 -0.934 0.000 2.201 66 L HA 0.129 4.469 4.340 0.000 0.000 0.212 66 L C 2.959 179.622 176.870 -0.344 0.000 1.105 66 L CA 2.431 56.658 54.840 -1.022 0.000 0.775 66 L CB -1.252 40.211 42.059 -0.993 0.000 0.913 66 L HN 0.945 nan 8.230 nan 0.000 0.440 67 R N -0.667 119.712 120.500 -0.202 0.000 2.153 67 R HA 0.033 4.373 4.340 0.000 0.000 0.218 67 R C 2.307 178.603 176.300 -0.006 0.000 1.072 67 R CA 1.284 57.349 56.100 -0.059 0.000 0.990 67 R CB -1.752 nan 30.300 nan 0.000 0.889 67 R HN 0.744 nan 8.270 nan 0.000 0.452 68 S N -0.857 114.840 115.700 -0.005 0.000 2.470 68 S HA 0.289 4.759 4.470 0.000 0.000 0.225 68 S C 2.344 176.982 174.600 0.064 0.000 1.006 68 S CA 0.679 58.897 58.200 0.029 0.000 0.934 68 S CB 0.262 63.487 63.200 0.043 0.000 0.778 68 S HN 0.665 nan 8.310 nan 0.000 0.517 69 A N 1.453 124.332 122.820 0.098 0.000 1.935 69 A HA 0.052 4.372 4.320 0.000 0.000 0.214 69 A C 2.053 179.757 177.584 0.199 0.000 1.178 69 A CA 1.090 53.224 52.037 0.161 0.000 0.640 69 A CB -1.139 18.011 19.000 0.250 0.000 0.825 69 A HN 0.758 nan 8.150 nan 0.000 0.447 70 H N -0.562 118.541 119.070 0.055 0.000 2.353 70 H HA -0.029 4.527 4.556 0.000 0.000 0.300 70 H C 1.982 177.358 175.328 0.081 0.000 1.090 70 H CA 1.303 57.401 56.048 0.084 0.000 1.327 70 H CB -0.053 29.709 29.762 0.001 0.000 1.383 70 H HN 0.376 nan 8.280 nan 0.000 0.508 71 L N 0.349 121.563 121.223 -0.015 0.000 2.083 71 L HA -0.161 4.179 4.340 0.000 0.000 0.209 71 L C 2.603 179.446 176.870 -0.044 0.000 1.083 71 L CA 0.828 55.607 54.840 -0.102 0.000 0.752 71 L CB -0.227 41.787 42.059 -0.075 0.000 0.899 71 L HN 0.238 nan 8.230 nan 0.000 0.433 72 V N -0.089 119.826 119.914 0.003 0.000 2.343 72 V HA -0.241 3.879 4.120 0.000 0.000 0.247 72 V C 2.503 178.559 176.094 -0.063 0.000 1.051 72 V CA 2.059 64.349 62.300 -0.018 0.000 1.036 72 V CB -0.656 31.177 31.823 0.017 0.000 0.654 72 V HN 0.621 nan 8.190 nan 0.000 0.451 73 G N -2.021 106.748 108.800 -0.052 0.000 2.408 73 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 73 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 73 G C 1.511 176.261 174.900 -0.249 0.000 1.150 73 G CA 0.819 45.738 45.100 -0.301 0.000 0.776 73 G HN 0.488 nan 8.290 nan 0.000 0.542 74 Q N -0.477 119.306 119.800 -0.029 0.000 2.482 74 Q HA 0.079 4.419 4.340 0.000 0.000 0.209 74 Q C 2.689 178.659 176.000 -0.049 0.000 0.961 74 Q CA 1.346 57.152 55.803 0.005 0.000 0.945 74 Q CB 0.034 28.748 28.738 -0.042 0.000 1.012 74 Q HN 0.831 nan 8.270 nan 0.000 0.515 75 T N -2.804 111.701 114.554 -0.083 0.000 3.111 75 T HA 0.011 4.361 4.350 0.000 0.000 0.236 75 T C 1.853 176.486 174.700 -0.111 0.000 0.984 75 T CA 0.932 62.982 62.100 -0.084 0.000 1.195 75 T CB -0.361 68.460 68.868 -0.079 0.000 0.929 75 T HN 0.290 nan 8.240 nan 0.000 0.431 76 I N 2.006 122.493 120.570 -0.138 0.000 2.133 76 I HA 0.209 4.379 4.170 0.000 0.000 0.238 76 I C 2.309 178.304 176.117 -0.202 0.000 1.074 76 I CA 0.961 62.166 61.300 -0.157 0.000 1.342 76 I CB -1.371 36.539 38.000 -0.150 0.000 1.053 76 I HN 0.431 nan 8.210 nan 0.000 0.404 77 L N 0.787 121.851 121.223 -0.266 0.000 2.779 77 L HA 0.181 4.521 4.340 0.000 0.000 0.239 77 L C 0.768 177.540 176.870 -0.164 0.000 1.245 77 L CA -0.163 54.499 54.840 -0.296 0.000 1.064 77 L CB -0.868 40.901 42.059 -0.484 0.000 1.350 77 L HN 0.152 nan 8.230 nan 0.000 0.455 78 S N 0.629 116.257 115.700 -0.120 0.000 2.562 78 S HA 0.336 4.806 4.470 0.000 0.000 0.281 78 S C 1.286 175.842 174.600 -0.074 0.000 1.333 78 S CA 0.546 58.723 58.200 -0.039 0.000 1.052 78 S CB 1.085 64.256 63.200 -0.048 0.000 0.884 78 S HN 0.706 nan 8.310 nan 0.000 0.506 79 G N 1.798 110.598 108.800 -0.000 0.000 2.157 79 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 79 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 79 G C -0.223 174.707 174.900 0.051 0.000 0.979 79 G CA -0.042 45.053 45.100 -0.009 0.000 0.650 79 G HN 0.820 nan 8.290 nan 0.000 0.529 80 H N 0.101 119.227 119.070 0.094 0.000 2.476 80 H HA 0.519 5.075 4.556 0.000 0.000 0.328 80 H C 1.277 176.695 175.328 0.150 0.000 1.073 80 H CA -0.183 55.937 56.048 0.121 0.000 1.229 80 H CB 1.675 31.531 29.762 0.157 0.000 1.432 80 H HN 0.132 nan 8.280 nan 0.000 0.477 81 S N 1.733 117.558 115.700 0.207 0.000 2.348 81 S HA -0.074 4.396 4.470 0.000 0.000 0.221 81 S C 0.527 175.039 174.600 -0.147 0.000 1.033 81 S CA 1.160 59.399 58.200 0.066 0.000 1.010 81 S CB 0.207 63.391 63.200 -0.028 0.000 0.891 81 S HN 0.598 nan 8.310 nan 0.000 0.442 82 T N 1.726 116.187 114.554 -0.154 0.000 2.812 82 T HA 0.618 4.968 4.350 0.000 0.000 0.282 82 T C -0.796 173.789 174.700 -0.192 0.000 0.990 82 T CA -0.630 61.292 62.100 -0.296 0.000 0.960 82 T CB 1.210 69.882 68.868 -0.326 0.000 0.948 82 T HN 0.405 nan 8.240 nan 0.000 0.438 83 Y N 0.629 120.744 120.300 -0.308 0.000 2.790 83 Y HA 0.856 5.406 4.550 0.000 0.000 0.323 83 Y C -1.809 173.793 175.900 -0.497 0.000 1.230 83 Y CA -1.903 56.054 58.100 -0.239 0.000 1.121 83 Y CB 1.095 39.578 38.460 0.038 0.000 1.328 83 Y HN 0.500 nan 8.280 nan 0.000 0.514 84 Y N 0.370 120.825 120.300 0.259 0.000 2.512 84 Y HA 0.616 5.166 4.550 0.000 0.000 0.348 84 Y C -0.854 175.198 175.900 0.254 0.000 0.990 84 Y CA -1.360 56.782 58.100 0.072 0.000 1.033 84 Y CB 2.229 40.555 38.460 -0.224 0.000 1.259 84 Y HN 0.461 nan 8.280 nan 0.000 0.461 85 I N 3.660 124.430 120.570 0.334 0.000 2.347 85 I HA 0.212 4.382 4.170 0.000 0.000 0.283 85 I C -1.100 175.260 176.117 0.406 0.000 1.058 85 I CA -0.630 60.916 61.300 0.408 0.000 1.202 85 I CB 0.144 38.352 38.000 0.348 0.000 1.386 85 I HN 0.503 nan 8.210 nan 0.000 0.475 86 Y N 5.108 125.660 120.300 0.419 0.000 2.465 86 Y HA 0.141 4.691 4.550 0.000 0.000 0.331 86 Y C 0.535 176.622 175.900 0.312 0.000 1.102 86 Y CA -0.185 58.137 58.100 0.371 0.000 1.358 86 Y CB 0.580 39.198 38.460 0.263 0.000 1.213 86 Y HN 0.216 nan 8.280 nan 0.000 0.525 87 V N 6.664 126.808 119.914 0.385 0.000 2.432 87 V HA 0.196 4.316 4.120 0.000 0.000 0.271 87 V C 0.036 176.176 176.094 0.076 0.000 1.046 87 V CA -0.436 61.977 62.300 0.188 0.000 0.945 87 V CB 0.149 32.144 31.823 0.287 0.000 0.992 87 V HN 0.503 nan 8.190 nan 0.000 0.471 88 I N 4.069 124.590 120.570 -0.082 0.000 2.474 88 I HA 0.661 4.831 4.170 0.000 0.000 0.294 88 I C 0.581 176.615 176.117 -0.139 0.000 1.005 88 I CA -0.273 60.989 61.300 -0.064 0.000 1.113 88 I CB 1.821 39.801 38.000 -0.033 0.000 1.289 88 I HN 0.650 nan 8.210 nan 0.000 0.436 89 A N 3.419 126.178 122.820 -0.101 0.000 2.407 89 A HA 0.539 4.860 4.320 0.000 0.000 0.248 89 A C 0.367 177.901 177.584 -0.084 0.000 1.082 89 A CA -0.301 51.692 52.037 -0.073 0.000 0.785 89 A CB 0.043 19.075 19.000 0.054 0.000 1.020 89 A HN 0.753 nan 8.150 nan 0.000 0.489 90 T N -0.478 114.053 114.554 -0.039 0.000 2.869 90 T HA 0.635 4.985 4.350 0.000 0.000 0.295 90 T C -0.086 174.638 174.700 0.040 0.000 0.987 90 T CA 0.148 62.234 62.100 -0.023 0.000 1.109 90 T CB 1.054 69.906 68.868 -0.026 0.000 0.932 90 T HN 1.729 nan 8.240 nan 0.000 0.518 91 A N 3.992 126.831 122.820 0.032 0.000 2.594 91 A HA 0.790 5.110 4.320 0.000 0.000 0.291 91 A C -2.596 174.976 177.584 -0.021 0.000 1.105 91 A CA -1.938 50.166 52.037 0.111 0.000 0.694 91 A CB 1.314 20.522 19.000 0.347 0.000 1.291 91 A HN 0.531 nan 8.150 nan 0.000 0.410 92 P HA 0.005 nan 4.420 nan 0.000 0.258 92 P C 0.337 177.466 177.300 -0.284 0.000 1.319 92 P CA 0.627 63.679 63.100 -0.080 0.000 0.785 92 P CB -0.267 31.463 31.700 0.051 0.000 1.252 93 N N -1.608 116.733 118.700 -0.599 0.000 2.373 93 N HA 0.001 4.741 4.740 0.000 0.000 0.181 93 N C 0.492 175.691 175.510 -0.518 0.000 1.082 93 N CA 0.456 53.080 53.050 -0.711 0.000 0.885 93 N CB -0.518 37.265 38.487 -1.173 0.000 0.977 93 N HN 0.004 nan 8.380 nan 0.000 0.462 94 M N 0.850 120.186 119.600 -0.441 0.000 2.235 94 M HA 0.302 4.782 4.480 0.000 0.000 0.351 94 M C -0.951 175.046 176.300 -0.505 0.000 1.178 94 M CA -0.622 54.498 55.300 -0.301 0.000 1.143 94 M CB -0.157 32.350 32.600 -0.155 0.000 1.530 94 M HN -0.109 nan 8.290 nan 0.000 0.461 95 F N 1.483 121.443 119.950 0.016 0.000 2.539 95 F HA 0.308 4.835 4.527 0.000 0.000 0.318 95 F C 0.634 176.435 175.800 0.002 0.000 1.135 95 F CA -1.154 56.841 58.000 -0.009 0.000 0.915 95 F CB 1.076 40.060 39.000 -0.026 0.000 1.176 95 F HN 0.492 nan 8.300 nan 0.000 0.440 96 N N 2.739 121.546 118.700 0.178 0.000 2.416 96 N HA 0.045 4.785 4.740 0.000 0.000 0.271 96 N C 0.924 176.510 175.510 0.127 0.000 1.245 96 N CA 0.303 53.427 53.050 0.124 0.000 0.940 96 N CB 1.217 39.757 38.487 0.090 0.000 1.175 96 N HN 0.491 nan 8.380 nan 0.000 0.483 97 V N 4.476 124.455 119.914 0.109 0.000 2.343 97 V HA -0.233 3.887 4.120 0.000 0.000 0.247 97 V C 1.881 178.037 176.094 0.102 0.000 1.051 97 V CA 1.676 64.025 62.300 0.083 0.000 1.036 97 V CB -0.494 31.367 31.823 0.064 0.000 0.654 97 V HN 0.720 nan 8.190 nan 0.000 0.451 98 N N 0.090 118.850 118.700 0.101 0.000 2.223 98 N HA -0.180 4.560 4.740 0.000 0.000 0.185 98 N C 1.372 176.965 175.510 0.138 0.000 1.016 98 N CA 1.324 54.439 53.050 0.108 0.000 0.863 98 N CB -0.145 38.390 38.487 0.080 0.000 0.983 98 N HN 0.497 nan 8.380 nan 0.000 0.429 99 D N 0.412 120.892 120.400 0.134 0.000 2.144 99 D HA -0.059 4.581 4.640 0.000 0.000 0.200 99 D C 1.963 178.424 176.300 0.269 0.000 0.978 99 D CA 0.725 54.819 54.000 0.156 0.000 0.833 99 D CB -0.125 40.739 40.800 0.106 0.000 0.961 99 D HN 0.076 nan 8.370 nan 0.000 0.470 100 V N 0.483 120.550 119.914 0.255 0.000 2.878 100 V HA -0.006 4.114 4.120 0.000 0.000 0.250 100 V C 2.130 178.576 176.094 0.587 0.000 1.075 100 V CA 0.740 63.264 62.300 0.374 0.000 1.096 100 V CB 0.057 31.939 31.823 0.100 0.000 0.724 100 V HN 0.169 nan 8.190 nan 0.000 0.467 101 L N -0.605 120.865 121.223 0.412 0.000 2.616 101 L HA 0.436 4.776 4.340 0.000 0.000 0.229 101 L C 1.660 178.857 176.870 0.546 0.000 1.110 101 L CA 0.605 55.699 54.840 0.424 0.000 0.884 101 L CB -0.478 41.690 42.059 0.183 0.000 1.115 101 L HN 0.474 nan 8.230 nan 0.000 0.481 102 G N 1.381 110.468 108.800 0.479 0.000 2.614 102 G HA2 -0.457 3.504 3.960 0.000 0.000 0.303 102 G HA3 -0.457 3.504 3.960 0.000 0.000 0.303 102 G C 0.985 175.922 174.900 0.061 0.000 1.270 102 G CA 0.581 45.864 45.100 0.304 0.000 0.988 102 G HN 0.337 nan 8.290 nan 0.000 0.551 103 A N -1.578 121.129 122.820 -0.188 0.000 2.121 103 A HA 0.254 4.574 4.320 0.000 0.000 0.218 103 A C 1.954 179.321 177.584 -0.362 0.000 1.154 103 A CA 2.230 54.057 52.037 -0.349 0.000 0.679 103 A CB -0.379 18.316 19.000 -0.509 0.000 0.795 103 A HN 0.842 nan 8.150 nan 0.000 0.458 104 Y N 0.084 120.404 120.300 0.033 0.000 2.529 104 Y HA 0.206 4.756 4.550 0.000 0.000 0.290 104 Y C 1.458 177.452 175.900 0.157 0.000 1.177 104 Y CA -0.123 58.010 58.100 0.056 0.000 1.305 104 Y CB -0.663 37.729 38.460 -0.114 0.000 1.047 104 Y HN 0.175 nan 8.280 nan 0.000 0.522 105 S N 3.351 119.163 115.700 0.186 0.000 2.555 105 S HA 0.003 4.474 4.470 0.000 0.000 0.293 105 S C -1.025 173.602 174.600 0.045 0.000 1.248 105 S CA -1.145 57.133 58.200 0.129 0.000 1.096 105 S CB 0.601 63.856 63.200 0.092 0.000 0.881 105 S HN 0.180 nan 8.310 nan 0.000 0.498 106 P HA -0.042 nan 4.420 nan 0.000 0.218 106 P C -0.205 176.793 177.300 -0.503 0.000 1.152 106 P CA 1.159 64.109 63.100 -0.250 0.000 0.826 106 P CB 0.041 31.546 31.700 -0.325 0.000 0.790 107 H N -0.448 118.614 119.070 -0.013 0.000 2.348 107 H HA 0.233 4.789 4.556 0.000 0.000 0.232 107 H C -1.745 173.582 175.328 -0.002 0.000 1.419 107 H CA -1.554 54.484 56.048 -0.017 0.000 1.416 107 H CB 1.056 30.794 29.762 -0.040 0.000 1.510 107 H HN 0.194 nan 8.280 nan 0.000 0.507 108 P HA -0.087 nan 4.420 nan 0.000 0.222 108 P C 0.953 178.287 177.300 0.057 0.000 1.153 108 P CA 0.712 63.845 63.100 0.055 0.000 0.798 108 P CB 0.665 32.383 31.700 0.030 0.000 0.796 109 D N 0.597 121.032 120.400 0.059 0.000 2.263 109 D HA -0.132 4.509 4.640 0.000 0.000 0.208 109 D C 1.574 177.902 176.300 0.046 0.000 0.971 109 D CA 0.942 54.970 54.000 0.046 0.000 0.867 109 D CB -0.032 40.793 40.800 0.042 0.000 0.929 109 D HN 0.417 nan 8.370 nan 0.000 0.492 110 E N 0.448 120.683 120.200 0.058 0.000 2.358 110 E HA -0.049 4.302 4.350 0.000 0.000 0.195 110 E C -0.117 176.518 176.600 0.057 0.000 1.010 110 E CA -0.037 56.392 56.400 0.047 0.000 0.856 110 E CB 0.040 29.762 29.700 0.037 0.000 0.795 110 E HN 0.243 nan 8.360 nan 0.000 0.504 111 Q N 0.942 120.780 119.800 0.062 0.000 2.454 111 Q HA -0.210 4.130 4.340 0.000 0.000 0.341 111 Q C -0.698 175.349 176.000 0.079 0.000 1.437 111 Q CA 0.333 56.176 55.803 0.067 0.000 0.935 111 Q CB -1.377 27.400 28.738 0.064 0.000 1.164 111 Q HN 0.235 nan 8.270 nan 0.000 0.373 112 E N -0.056 120.192 120.200 0.080 0.000 2.349 112 E HA 0.486 4.836 4.350 0.000 0.000 0.265 112 E C -0.790 175.871 176.600 0.102 0.000 1.064 112 E CA -0.408 56.047 56.400 0.092 0.000 0.886 112 E CB 1.197 30.948 29.700 0.084 0.000 1.036 112 E HN 0.174 nan 8.360 nan 0.000 0.413 113 V N 2.962 122.945 119.914 0.114 0.000 2.462 113 V HA 0.253 4.374 4.120 0.000 0.000 0.288 113 V C -0.934 175.239 176.094 0.132 0.000 1.020 113 V CA -0.709 61.656 62.300 0.109 0.000 0.857 113 V CB 1.784 33.652 31.823 0.075 0.000 1.013 113 V HN 0.592 nan 8.190 nan 0.000 0.431 114 S N 3.545 119.347 115.700 0.170 0.000 2.442 114 S HA 0.709 5.179 4.470 0.000 0.000 0.297 114 S C 0.355 175.099 174.600 0.240 0.000 1.131 114 S CA -0.363 57.962 58.200 0.208 0.000 1.092 114 S CB 1.646 64.943 63.200 0.161 0.000 0.998 114 S HN 0.978 nan 8.310 nan 0.000 0.478 115 A N 3.488 126.403 122.820 0.158 0.000 2.343 115 A HA 0.406 4.726 4.320 0.000 0.000 0.305 115 A C -0.044 177.575 177.584 0.059 0.000 1.308 115 A CA -0.528 51.548 52.037 0.066 0.000 0.949 115 A CB -0.241 18.758 19.000 -0.001 0.000 1.148 115 A HN 0.698 nan 8.150 nan 0.000 0.545 116 L N 3.905 125.148 121.223 0.035 0.000 2.638 116 L HA 0.442 4.783 4.340 0.000 0.000 0.273 116 L C 1.144 177.885 176.870 -0.215 0.000 1.147 116 L CA 1.704 56.307 54.840 -0.394 0.000 0.941 116 L CB -0.599 41.379 42.059 -0.135 0.000 1.251 116 L HN 1.355 nan 8.230 nan 0.000 0.479 117 G N 2.499 111.150 108.800 -0.249 0.000 2.307 117 G HA2 0.164 4.124 3.960 0.000 0.000 0.210 117 G HA3 0.164 4.124 3.960 0.000 0.000 0.210 117 G C 0.850 175.718 174.900 -0.055 0.000 1.005 117 G CA -0.009 45.031 45.100 -0.100 0.000 0.634 117 G HN 2.014 nan 8.290 nan 0.000 0.496 118 G N -1.042 107.729 108.800 -0.049 0.000 2.353 118 G HA2 0.386 4.346 3.960 0.000 0.000 0.615 118 G HA3 0.386 4.346 3.960 0.000 0.000 0.615 118 G C -0.992 173.915 174.900 0.012 0.000 1.280 118 G CA -0.224 44.867 45.100 -0.014 0.000 1.000 118 G HN 1.161 nan 8.290 nan 0.000 0.516 119 I N 2.212 122.793 120.570 0.018 0.000 2.371 119 I HA 0.357 4.528 4.170 0.000 0.000 0.282 119 I C -2.034 174.123 176.117 0.068 0.000 1.031 119 I CA -1.833 59.487 61.300 0.033 0.000 1.180 119 I CB 1.933 39.936 38.000 0.004 0.000 1.336 119 I HN 0.191 nan 8.210 nan 0.000 0.467 120 P HA -0.144 nan 4.420 nan 0.000 0.269 120 P C 0.341 177.749 177.300 0.180 0.000 1.205 120 P CA 0.174 63.368 63.100 0.156 0.000 0.780 120 P CB 0.467 32.282 31.700 0.192 0.000 0.858 121 Y N 1.847 122.192 120.300 0.075 0.000 2.352 121 Y HA -0.198 4.352 4.550 0.000 0.000 0.292 121 Y C 2.244 178.233 175.900 0.149 0.000 1.136 121 Y CA 2.093 60.250 58.100 0.095 0.000 1.227 121 Y CB -0.725 37.788 38.460 0.088 0.000 0.991 121 Y HN 0.358 nan 8.280 nan 0.000 0.545 122 S N -0.764 115.034 115.700 0.165 0.000 2.402 122 S HA -0.258 4.212 4.470 0.000 0.000 0.229 122 S C 1.938 176.607 174.600 0.116 0.000 1.021 122 S CA 1.281 59.586 58.200 0.175 0.000 0.974 122 S CB -0.619 62.746 63.200 0.276 0.000 0.800 122 S HN 0.668 nan 8.310 nan 0.000 0.484 123 Q N 0.460 120.185 119.800 -0.124 0.000 2.436 123 Q HA 0.195 4.536 4.340 0.000 0.000 0.209 123 Q C -0.139 175.769 176.000 -0.152 0.000 0.965 123 Q CA 0.290 55.725 55.803 -0.614 0.000 0.910 123 Q CB -0.101 28.361 28.738 -0.460 0.000 0.980 123 Q HN 0.635 nan 8.270 nan 0.000 0.491 124 I N 1.598 122.176 120.570 0.013 0.000 2.322 124 I HA -0.036 4.134 4.170 0.000 0.000 0.292 124 I C 0.392 176.543 176.117 0.056 0.000 1.060 124 I CA -0.319 61.028 61.300 0.079 0.000 1.309 124 I CB 0.429 38.518 38.000 0.148 0.000 1.415 124 I HN 0.174 nan 8.210 nan 0.000 0.492 125 Y N 7.333 127.450 120.300 -0.306 0.000 2.242 125 Y HA 0.081 4.632 4.550 0.001 0.000 0.291 125 Y C 1.166 176.761 175.900 -0.509 0.000 1.137 125 Y CA 1.159 58.742 58.100 -0.862 0.000 1.181 125 Y CB 0.202 38.152 38.460 -0.849 0.000 0.989 125 Y HN 0.645 nan 8.280 nan 0.000 0.527 126 G N -2.289 106.308 108.800 -0.339 0.000 2.344 126 G HA2 0.329 4.289 3.960 0.000 0.000 0.282 126 G HA3 0.329 4.289 3.960 0.000 0.000 0.282 126 G C -2.226 172.617 174.900 -0.095 0.000 1.281 126 G CA -0.453 44.281 45.100 -0.610 0.000 0.877 126 G HN 0.451 nan 8.290 nan 0.000 0.494 127 W N -1.548 119.599 121.300 -0.255 0.000 3.573 127 W HA 0.755 5.416 4.660 0.000 0.000 0.306 127 W C -1.753 174.633 176.519 -0.222 0.000 1.227 127 W CA -1.801 55.384 57.345 -0.267 0.000 1.212 127 W CB 0.328 29.419 29.460 -0.616 0.000 1.331 127 W HN 0.581 nan 8.180 nan 0.000 0.524 128 Y N 1.792 122.173 120.300 0.135 0.000 2.307 128 Y HA 0.696 5.246 4.550 0.000 0.000 0.324 128 Y C 1.289 177.271 175.900 0.137 0.000 1.238 128 Y CA -0.234 57.916 58.100 0.084 0.000 1.280 128 Y CB 0.553 39.016 38.460 0.005 0.000 1.248 128 Y HN 0.783 nan 8.280 nan 0.000 0.508 129 R N 0.619 121.248 120.500 0.214 0.000 2.573 129 R HA 0.817 5.157 4.340 0.000 0.000 0.272 129 R C -1.555 174.618 176.300 -0.213 0.000 1.009 129 R CA -0.745 55.326 56.100 -0.048 0.000 1.059 129 R CB 0.736 31.035 30.300 -0.001 0.000 1.112 129 R HN 0.579 nan 8.270 nan 0.000 0.517 130 V N 2.310 121.938 119.914 -0.477 0.000 2.488 130 V HA 0.324 4.444 4.120 0.000 0.000 0.293 130 V C -1.036 174.787 176.094 -0.452 0.000 1.027 130 V CA -0.712 61.266 62.300 -0.537 0.000 0.862 130 V CB 1.120 32.328 31.823 -1.024 0.000 1.008 130 V HN 1.008 nan 8.190 nan 0.000 0.428 131 H N 5.029 123.892 119.070 -0.345 0.000 2.481 131 H HA 0.527 5.083 4.556 0.000 0.000 0.333 131 H C -0.166 175.046 175.328 -0.193 0.000 1.066 131 H CA -0.811 55.025 56.048 -0.353 0.000 1.209 131 H CB 0.763 30.268 29.762 -0.429 0.000 1.445 131 H HN 0.530 nan 8.280 nan 0.000 0.488 132 F N 3.191 123.226 119.950 0.143 0.000 3.019 132 F HA -0.206 4.321 4.527 0.000 0.000 0.259 132 F C 1.512 177.386 175.800 0.124 0.000 0.976 132 F CA 1.467 59.558 58.000 0.151 0.000 0.876 132 F CB -2.054 37.077 39.000 0.218 0.000 0.784 132 F HN 0.987 nan 8.300 nan 0.000 0.786 133 G N -1.771 107.187 108.800 0.265 0.000 2.221 133 G HA2 0.131 4.091 3.960 0.000 0.000 0.265 133 G HA3 0.131 4.091 3.960 0.000 0.000 0.265 133 G C -0.082 174.988 174.900 0.284 0.000 1.041 133 G CA 0.324 45.599 45.100 0.291 0.000 0.807 133 G HN 1.734 nan 8.290 nan 0.000 0.502 134 V N -0.180 119.814 119.914 0.133 0.000 2.495 134 V HA 0.834 4.954 4.120 0.000 0.000 0.298 134 V C 0.558 176.580 176.094 -0.120 0.000 1.031 134 V CA -1.239 61.095 62.300 0.057 0.000 0.871 134 V CB 1.728 nan 31.823 nan 0.000 0.988 134 V HN 0.400 nan 8.190 nan 0.000 0.432 135 L N 3.113 124.194 121.223 -0.236 0.000 2.395 135 L HA 0.532 4.872 4.340 0.000 0.000 0.269 135 L C 0.993 177.768 176.870 -0.158 0.000 1.133 135 L CA 0.242 54.878 54.840 -0.341 0.000 0.812 135 L CB 1.093 42.842 42.059 -0.516 0.000 1.125 135 L HN 0.947 nan 8.230 nan 0.000 0.452 136 D N 1.726 122.083 120.400 -0.071 0.000 2.389 136 D HA 0.368 5.009 4.640 0.000 0.000 0.247 136 D C 0.983 177.331 176.300 0.081 0.000 1.128 136 D CA 0.291 54.310 54.000 0.032 0.000 0.884 136 D CB 0.919 nan 40.800 nan 0.000 1.194 136 D HN 0.832 nan 8.370 nan 0.000 0.441 137 E N 0.371 120.598 120.200 0.046 0.000 2.160 137 E HA -0.058 4.292 4.350 0.000 0.000 0.195 137 E C 1.155 177.843 176.600 0.147 0.000 0.991 137 E CA 1.274 57.708 56.400 0.056 0.000 0.810 137 E CB -0.094 nan 29.700 nan 0.000 0.742 137 E HN 0.631 nan 8.360 nan 0.000 0.466 138 Q N -1.560 118.317 119.800 0.129 0.000 2.416 138 Q HA 0.682 5.022 4.340 0.000 0.000 0.279 138 Q C -1.206 174.728 176.000 -0.110 0.000 1.101 138 Q CA -0.723 55.109 55.803 0.047 0.000 0.830 138 Q CB 2.080 30.798 28.738 -0.034 0.000 1.402 138 Q HN 0.422 nan 8.270 nan 0.000 0.445 139 L N 0.601 121.628 121.223 -0.327 0.000 2.322 139 L HA 0.338 4.678 4.340 0.000 0.000 0.279 139 L C -0.204 176.386 176.870 -0.467 0.000 1.036 139 L CA -0.432 54.023 54.840 -0.640 0.000 0.807 139 L CB 1.153 42.813 42.059 -0.665 0.000 1.226 139 L HN 0.619 nan 8.230 nan 0.000 0.433 140 H N 3.371 122.018 119.070 -0.706 0.000 2.820 140 H HA 0.408 4.965 4.556 0.000 0.000 0.278 140 H C 0.246 174.917 175.328 -1.095 0.000 1.142 140 H CA -0.831 54.748 56.048 -0.782 0.000 1.346 140 H CB 0.384 29.684 29.762 -0.770 0.000 1.438 140 H HN 0.729 nan 8.280 nan 0.000 0.473 141 R N 3.683 123.864 120.500 -0.531 0.000 2.537 141 R HA 0.000 4.340 4.340 0.000 0.000 0.280 141 R C -0.095 175.871 176.300 -0.557 0.000 1.058 141 R CA -0.303 55.413 56.100 -0.640 0.000 1.057 141 R CB -0.222 nan 30.300 nan 0.000 0.973 141 R HN 0.794 nan 8.270 nan 0.000 0.438 142 N N 0.896 119.242 118.700 -0.589 0.000 2.444 142 N HA 0.276 5.016 4.740 0.000 0.000 0.271 142 N C 1.356 176.815 175.510 -0.084 0.000 1.069 142 N CA 0.397 53.255 53.050 -0.320 0.000 0.965 142 N CB 1.540 39.887 38.487 -0.233 0.000 1.092 142 N HN 0.683 nan 8.380 nan 0.000 0.476 143 R N 2.557 123.073 120.500 0.028 0.000 2.189 143 R HA 0.026 4.366 4.340 0.000 0.000 0.223 143 R C 1.671 178.030 176.300 0.099 0.000 1.092 143 R CA 1.584 57.732 56.100 0.081 0.000 0.989 143 R CB -1.290 29.087 30.300 0.129 0.000 0.876 143 R HN 0.649 nan 8.270 nan 0.000 0.457 144 G N -1.436 107.401 108.800 0.062 0.000 3.042 144 G HA2 0.176 4.136 3.960 0.000 0.000 0.212 144 G HA3 0.176 4.136 3.960 0.000 0.000 0.212 144 G C 0.250 175.153 174.900 0.004 0.000 1.166 144 G CA -0.256 44.872 45.100 0.048 0.000 0.767 144 G HN 0.591 nan 8.290 nan 0.000 0.546 145 Y N 1.245 121.486 120.300 -0.098 0.000 2.497 145 Y HA 0.520 5.071 4.550 0.000 0.000 0.334 145 Y C 0.122 176.083 175.900 0.101 0.000 1.199 145 Y CA -0.930 57.161 58.100 -0.014 0.000 1.425 145 Y CB 0.720 39.169 38.460 -0.017 0.000 1.291 145 Y HN -0.061 nan 8.280 nan 0.000 0.562 146 R N 4.664 124.725 120.500 -0.732 0.000 2.335 146 R HA 0.165 4.505 4.340 0.000 0.000 0.302 146 R C 0.266 176.164 176.300 -0.670 0.000 1.147 146 R CA -0.313 55.526 56.100 -0.435 0.000 1.111 146 R CB 0.214 30.501 30.300 -0.021 0.000 1.122 146 R HN 0.835 nan 8.270 nan 0.000 0.557 147 D N 1.160 121.200 120.400 -0.600 0.000 2.084 147 D HA -0.140 4.501 4.640 0.000 0.000 0.196 147 D C 1.653 177.931 176.300 -0.036 0.000 0.985 147 D CA 1.425 55.302 54.000 -0.206 0.000 0.826 147 D CB 0.417 41.296 40.800 0.132 0.000 0.978 147 D HN 0.369 nan 8.370 nan 0.000 0.456 148 R N -1.364 119.119 120.500 -0.029 0.000 2.070 148 R HA -0.201 4.140 4.340 0.000 0.000 0.233 148 R C 2.350 178.643 176.300 -0.011 0.000 1.137 148 R CA 1.366 57.463 56.100 -0.005 0.000 0.945 148 R CB -0.654 29.645 30.300 -0.002 0.000 0.845 148 R HN 0.267 nan 8.270 nan 0.000 0.430 149 Y N 0.032 120.227 120.300 -0.174 0.000 2.097 149 Y HA -0.283 4.268 4.550 0.000 0.000 0.282 149 Y C 1.525 177.261 175.900 -0.272 0.000 1.152 149 Y CA 1.872 59.806 58.100 -0.277 0.000 1.136 149 Y CB -0.500 37.693 38.460 -0.445 0.000 0.975 149 Y HN 0.146 nan 8.280 nan 0.000 0.498 150 Y N -0.734 119.459 120.300 -0.179 0.000 2.544 150 Y HA -0.017 4.533 4.550 0.000 0.000 0.286 150 Y C 2.529 178.348 175.900 -0.134 0.000 1.141 150 Y CA 1.142 59.114 58.100 -0.213 0.000 1.299 150 Y CB -0.253 38.190 38.460 -0.028 0.000 1.030 150 Y HN 0.075 nan 8.280 nan 0.000 0.543 151 S N -0.295 115.420 115.700 0.025 0.000 2.496 151 S HA -0.061 4.409 4.470 0.000 0.000 0.224 151 S C 1.296 175.871 174.600 -0.042 0.000 0.996 151 S CA 0.472 58.678 58.200 0.011 0.000 0.927 151 S CB -0.101 63.115 63.200 0.027 0.000 0.774 151 S HN 0.481 nan 8.310 nan 0.000 0.524 152 N N 1.184 119.824 118.700 -0.101 0.000 2.383 152 N HA 0.236 4.976 4.740 0.000 0.000 0.192 152 N C -0.134 175.289 175.510 -0.144 0.000 1.141 152 N CA 0.263 53.246 53.050 -0.112 0.000 0.851 152 N CB 0.193 38.607 38.487 -0.123 0.000 0.976 152 N HN 0.375 nan 8.380 nan 0.000 0.465 153 L N -0.375 120.759 121.223 -0.148 0.000 2.301 153 L HA 0.481 4.821 4.340 0.000 0.000 0.264 153 L C -0.403 176.439 176.870 -0.047 0.000 1.016 153 L CA -0.792 53.972 54.840 -0.127 0.000 0.821 153 L CB 1.947 43.884 42.059 -0.204 0.000 1.346 153 L HN -0.149 nan 8.230 nan 0.000 0.429 154 D N 0.177 120.556 120.400 -0.035 0.000 2.592 154 D HA 0.458 5.098 4.640 0.000 0.000 0.263 154 D C -0.496 175.784 176.300 -0.034 0.000 1.132 154 D CA -0.504 53.482 54.000 -0.024 0.000 0.996 154 D CB 2.617 43.403 40.800 -0.023 0.000 1.442 154 D HN 0.192 nan 8.370 nan 0.000 0.486 155 I N 1.109 121.653 120.570 -0.044 0.000 2.948 155 I HA 0.043 4.213 4.170 0.000 0.000 0.290 155 I C 0.841 176.899 176.117 -0.097 0.000 1.226 155 I CA 0.273 61.523 61.300 -0.083 0.000 1.413 155 I CB 0.522 38.488 38.000 -0.056 0.000 1.352 155 I HN 0.362 nan 8.210 nan 0.000 0.597 156 A N 8.105 130.807 122.820 -0.197 0.000 2.477 156 A HA 0.376 4.697 4.320 0.000 0.000 0.246 156 A C -2.173 175.382 177.584 -0.048 0.000 1.078 156 A CA -1.072 50.871 52.037 -0.157 0.000 0.770 156 A CB -0.592 18.148 19.000 -0.434 0.000 1.011 156 A HN 0.464 nan 8.150 nan 0.000 0.494 157 P HA 0.212 nan 4.420 nan 0.000 0.274 157 P C 0.786 178.068 177.300 -0.030 0.000 1.231 157 P CA 0.354 63.455 63.100 0.002 0.000 0.790 157 P CB 0.980 32.685 31.700 0.008 0.000 0.951 158 A N 2.679 125.418 122.820 -0.135 0.000 1.986 158 A HA -0.198 4.122 4.320 0.000 0.000 0.220 158 A C 2.232 179.189 177.584 -1.045 0.000 1.171 158 A CA 2.308 54.090 52.037 -0.425 0.000 0.640 158 A CB -1.624 17.176 19.000 -0.333 0.000 0.811 158 A HN 0.608 nan 8.150 nan 0.000 0.451 159 A N -0.137 122.267 122.820 -0.693 0.000 1.978 159 A HA -0.190 4.130 4.320 0.000 0.000 0.220 159 A C 1.667 179.141 177.584 -0.183 0.000 1.170 159 A CA 1.867 53.599 52.037 -0.507 0.000 0.636 159 A CB -0.493 18.511 19.000 0.006 0.000 0.810 159 A HN 0.473 nan 8.150 nan 0.000 0.448 160 D N -0.685 119.705 120.400 -0.017 0.000 2.269 160 D HA -0.011 4.629 4.640 0.000 0.000 0.208 160 D C 1.863 178.167 176.300 0.006 0.000 0.963 160 D CA 1.274 55.387 54.000 0.189 0.000 0.864 160 D CB -0.325 40.725 40.800 0.418 0.000 0.936 160 D HN 0.468 nan 8.370 nan 0.000 0.505 161 G N -0.887 107.769 108.800 -0.241 0.000 2.796 161 G HA2 -0.128 3.832 3.960 0.000 0.000 0.210 161 G HA3 -0.128 3.832 3.960 0.000 0.000 0.210 161 G C 1.042 175.806 174.900 -0.227 0.000 1.146 161 G CA -0.127 44.583 45.100 -0.651 0.000 0.779 161 G HN 0.152 nan 8.290 nan 0.000 0.535 162 Y N 1.626 121.890 120.300 -0.060 0.000 2.181 162 Y HA -0.028 4.522 4.550 0.000 0.000 0.288 162 Y C 2.883 179.003 175.900 0.367 0.000 1.146 162 Y CA 0.576 58.742 58.100 0.111 0.000 1.164 162 Y CB -0.965 37.322 38.460 -0.289 0.000 0.982 162 Y HN 0.180 nan 8.280 nan 0.000 0.515 163 G N -0.577 108.492 108.800 0.449 0.000 2.509 163 G HA2 -0.111 3.850 3.960 0.000 0.000 0.218 163 G HA3 -0.111 3.850 3.960 0.000 0.000 0.218 163 G C 1.245 176.296 174.900 0.250 0.000 1.124 163 G CA 0.445 45.783 45.100 0.397 0.000 0.776 163 G HN 0.392 nan 8.290 nan 0.000 0.547 164 L N 0.670 121.950 121.223 0.096 0.000 2.685 164 L HA 0.330 4.671 4.340 0.000 0.000 0.233 164 L C 2.676 179.534 176.870 -0.019 0.000 1.173 164 L CA 0.022 54.855 54.840 -0.011 0.000 0.961 164 L CB 0.275 42.187 42.059 -0.246 0.000 1.217 164 L HN 0.190 nan 8.230 nan 0.000 0.478 165 A N 0.651 123.516 122.820 0.075 0.000 1.908 165 A HA -0.035 4.285 4.320 0.000 0.000 0.218 165 A C 1.970 179.329 177.584 -0.373 0.000 1.181 165 A CA 1.533 53.415 52.037 -0.259 0.000 0.627 165 A CB -0.666 18.035 19.000 -0.499 0.000 0.818 165 A HN 0.579 nan 8.150 nan 0.000 0.445 166 G N -2.823 105.965 108.800 -0.020 0.000 2.137 166 G HA2 -0.211 3.749 3.960 0.000 0.000 0.237 166 G HA3 -0.211 3.749 3.960 0.000 0.000 0.237 166 G C -0.041 174.865 174.900 0.010 0.000 1.002 166 G CA 0.032 45.180 45.100 0.079 0.000 0.702 166 G HN 0.336 nan 8.290 nan 0.000 0.515 167 F N 0.906 120.801 119.950 -0.091 0.000 2.553 167 F HA 0.393 4.920 4.527 0.000 0.000 0.356 167 F C -0.996 174.888 175.800 0.139 0.000 1.142 167 F CA -1.653 56.038 58.000 -0.515 0.000 1.322 167 F CB 0.064 38.168 39.000 -1.493 0.000 1.126 167 F HN -0.080 nan 8.300 nan 0.000 0.599 168 P HA -0.036 nan 4.420 nan 0.000 0.266 168 P C -2.003 175.539 177.300 0.403 0.000 1.193 168 P CA -0.657 62.621 63.100 0.295 0.000 0.770 168 P CB 0.087 31.901 31.700 0.190 0.000 0.836 169 P HA -0.211 nan 4.420 nan 0.000 0.217 169 P C 0.861 178.283 177.300 0.203 0.000 1.148 169 P CA 1.707 64.904 63.100 0.161 0.000 0.834 169 P CB -0.145 31.591 31.700 0.061 0.000 0.783 170 E N -2.716 117.586 120.200 0.169 0.000 2.558 170 E HA -0.008 4.342 4.350 0.000 0.000 0.205 170 E C 0.265 176.901 176.600 0.060 0.000 1.006 170 E CA -0.363 56.100 56.400 0.105 0.000 0.961 170 E CB -0.631 29.090 29.700 0.034 0.000 1.044 170 E HN 0.286 nan 8.360 nan 0.000 0.465 171 H N 2.958 122.011 119.070 -0.028 0.000 2.948 171 H HA 0.028 4.584 4.556 0.000 0.000 0.351 171 H C 1.304 176.396 175.328 -0.393 0.000 1.079 171 H CA 1.002 56.853 56.048 -0.328 0.000 1.407 171 H CB 1.061 30.451 29.762 -0.621 0.000 1.373 171 H HN 0.225 nan 8.280 nan 0.000 0.605 172 R N 3.011 123.424 120.500 -0.144 0.000 2.236 172 R HA 0.091 4.432 4.340 0.000 0.000 0.208 172 R C 1.896 177.988 176.300 -0.347 0.000 1.036 172 R CA 0.967 56.950 56.100 -0.195 0.000 1.001 172 R CB -0.202 29.983 30.300 -0.191 0.000 0.896 172 R HN 0.415 nan 8.270 nan 0.000 0.464 173 A N 1.232 123.530 122.820 -0.870 0.000 1.940 173 A HA -0.131 4.190 4.320 0.000 0.000 0.219 173 A C 1.615 178.809 177.584 -0.650 0.000 1.176 173 A CA 1.202 52.473 52.037 -1.277 0.000 0.631 173 A CB -1.085 16.042 19.000 -3.122 0.000 0.814 173 A HN 0.640 nan 8.150 nan 0.000 0.446 174 W N -0.921 120.174 121.300 -0.341 0.000 2.525 174 W HA 0.007 4.667 4.660 0.000 0.000 0.259 174 W C 2.342 178.840 176.519 -0.034 0.000 1.253 174 W CA 0.821 58.108 57.345 -0.097 0.000 1.262 174 W CB 0.214 29.633 29.460 -0.068 0.000 1.122 174 W HN 0.342 nan 8.180 nan 0.000 0.607 175 R N 1.121 121.694 120.500 0.122 0.000 2.694 175 R HA 0.344 4.684 4.340 0.000 0.000 0.334 175 R C -0.607 175.719 176.300 0.044 0.000 1.143 175 R CA 0.115 56.261 56.100 0.077 0.000 1.073 175 R CB -0.647 nan 30.300 nan 0.000 1.366 175 R HN 0.226 nan 8.270 nan 0.000 0.577 176 E N -0.232 120.009 120.200 0.069 0.000 2.356 176 E HA 0.255 4.605 4.350 0.000 0.000 0.275 176 E C -1.246 175.393 176.600 0.066 0.000 0.904 176 E CA -0.779 55.671 56.400 0.084 0.000 0.757 176 E CB 2.180 31.970 29.700 0.150 0.000 1.232 176 E HN 0.494 nan 8.360 nan 0.000 0.442 177 E N 2.688 122.854 120.200 -0.057 0.000 2.354 177 E HA 0.079 4.429 4.350 0.000 0.000 0.269 177 E C -1.586 174.732 176.600 -0.470 0.000 1.036 177 E CA -1.462 54.799 56.400 -0.230 0.000 0.876 177 E CB 0.845 30.465 29.700 -0.134 0.000 1.009 177 E HN 0.277 nan 8.360 nan 0.000 0.416 178 P HA -0.036 nan 4.420 nan 0.000 0.251 178 P C 0.521 177.493 177.300 -0.547 0.000 1.223 178 P CA 0.379 63.027 63.100 -0.754 0.000 0.796 178 P CB 0.297 31.295 31.700 -1.169 0.000 1.068 179 W N 0.671 121.815 121.300 -0.260 0.000 2.421 179 W HA -0.059 4.601 4.660 0.001 0.000 0.270 179 W C 1.622 178.235 176.519 0.158 0.000 1.233 179 W CA 0.394 57.734 57.345 -0.007 0.000 1.226 179 W CB -0.866 28.558 29.460 -0.061 0.000 1.121 179 W HN 0.001 nan 8.180 nan 0.000 0.579 180 I N -0.400 120.240 120.570 0.116 0.000 2.286 180 I HA -0.295 3.875 4.170 0.000 0.000 0.248 180 I C 2.077 178.259 176.117 0.109 0.000 1.115 180 I CA 1.674 63.013 61.300 0.065 0.000 1.392 180 I CB -1.490 36.442 38.000 -0.113 0.000 1.065 180 I HN -0.047 nan 8.210 nan 0.000 0.418 181 H N -0.328 118.878 119.070 0.227 0.000 2.555 181 H HA 0.063 4.619 4.556 0.001 0.000 0.269 181 H C 1.036 176.371 175.328 0.012 0.000 0.988 181 H CA 0.980 57.101 56.048 0.121 0.000 1.178 181 H CB -0.408 29.416 29.762 0.103 0.000 1.373 181 H HN 0.547 nan 8.280 nan 0.000 0.588 182 H N -0.983 118.247 119.070 0.267 0.000 3.058 182 H HA 0.455 5.011 4.556 0.000 0.000 0.266 182 H C 0.635 176.111 175.328 0.247 0.000 1.135 182 H CA 0.123 56.336 56.048 0.275 0.000 1.174 182 H CB 0.636 30.616 29.762 0.364 0.000 1.581 182 H HN 0.195 nan 8.280 nan 0.000 0.553 183 A N 2.379 125.381 122.820 0.303 0.000 2.491 183 A HA 0.297 4.617 4.320 0.000 0.000 0.261 183 A C -2.078 175.425 177.584 -0.135 0.000 1.101 183 A CA -1.100 50.971 52.037 0.057 0.000 0.772 183 A CB -0.105 18.943 19.000 0.079 0.000 1.043 183 A HN 0.054 nan 8.150 nan 0.000 0.501 184 P HA 0.188 nan 4.420 nan 0.000 0.267 184 P C -2.495 174.676 177.300 -0.215 0.000 1.200 184 P CA -0.757 62.218 63.100 -0.209 0.000 0.772 184 P CB -0.302 31.251 31.700 -0.244 0.000 0.855 185 P HA -0.011 nan 4.420 nan 0.000 0.261 185 P C 1.066 178.292 177.300 -0.124 0.000 1.173 185 P CA 1.628 64.670 63.100 -0.098 0.000 0.760 185 P CB -0.065 31.602 31.700 -0.055 0.000 0.783 186 G N 1.806 110.536 108.800 -0.116 0.000 2.213 186 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 186 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 186 G C 0.121 174.921 174.900 -0.166 0.000 0.991 186 G CA -0.127 44.906 45.100 -0.111 0.000 0.629 186 G HN 0.626 nan 8.290 nan 0.000 0.517 187 c N 2.036 120.457 118.600 -0.298 0.000 2.116 187 c HA 0.632 5.202 4.570 0.000 0.000 0.367 187 c C 1.824 175.758 174.090 -0.261 0.000 1.039 187 c CA 0.260 56.288 56.329 -0.501 0.000 1.465 187 c CB -0.666 41.082 42.510 -1.271 0.000 1.783 187 c HN 1.980 nan 8.230 nan 0.000 0.470 188 G N 2.349 111.108 108.800 -0.069 0.000 2.153 188 G HA2 0.013 3.973 3.960 0.000 0.000 0.252 188 G HA3 0.013 3.973 3.960 0.000 0.000 0.252 188 G C -0.166 174.742 174.900 0.014 0.000 0.994 188 G CA 0.876 45.994 45.100 0.030 0.000 0.698 188 G HN 1.473 nan 8.290 nan 0.000 0.521 197 N N 1.712 120.414 118.700 0.002 0.000 2.725 197 N HA -0.130 4.610 4.740 0.000 0.000 0.251 197 N C 0.333 175.841 175.510 -0.004 0.000 1.031 197 N CA 1.160 54.212 53.050 0.004 0.000 0.720 197 N CB -1.976 36.517 38.487 0.012 0.000 0.930 197 N HN 0.607 nan 8.380 nan 0.000 0.543 198 T N -0.879 113.665 114.554 -0.016 0.000 2.809 198 T HA -0.088 4.262 4.350 0.000 0.000 0.260 198 T C 2.026 176.698 174.700 -0.046 0.000 1.039 198 T CA 1.196 63.280 62.100 -0.027 0.000 1.141 198 T CB -0.123 68.725 68.868 -0.032 0.000 0.869 198 T HN 0.714 nan 8.240 nan 0.000 0.437 199 c N 1.708 120.270 118.600 -0.064 0.000 2.429 199 c HA -0.114 4.457 4.570 0.000 0.000 0.277 199 c C 2.433 176.489 174.090 -0.056 0.000 1.262 199 c CA 1.061 57.326 56.329 -0.107 0.000 1.733 199 c CB -1.175 41.256 42.510 -0.132 0.000 2.010 199 c HN 0.501 nan 8.230 nan 0.000 0.483 200 D N 0.125 120.519 120.400 -0.009 0.000 2.117 200 D HA -0.004 4.636 4.640 0.000 0.000 0.198 200 D C 2.580 178.892 176.300 0.019 0.000 0.982 200 D CA 2.018 56.032 54.000 0.024 0.000 0.828 200 D CB -0.211 40.611 40.800 0.037 0.000 0.967 200 D HN 0.744 nan 8.370 nan 0.000 0.464 201 E N 0.563 120.767 120.200 0.007 0.000 2.152 201 E HA -0.133 4.218 4.350 0.000 0.000 0.192 201 E C 1.995 178.599 176.600 0.007 0.000 0.983 201 E CA 1.240 57.646 56.400 0.010 0.000 0.818 201 E CB -0.652 29.052 29.700 0.006 0.000 0.758 201 E HN 0.092 nan 8.360 nan 0.000 0.467 202 K N -0.428 119.966 120.400 -0.011 0.000 2.076 202 K HA -0.052 4.268 4.320 0.000 0.000 0.204 202 K C 2.696 179.294 176.600 -0.003 0.000 1.051 202 K CA 1.412 57.690 56.287 -0.015 0.000 0.949 202 K CB -0.862 31.610 32.500 -0.046 0.000 0.726 202 K HN 0.614 nan 8.250 nan 0.000 0.443 203 T N 0.735 115.285 114.554 -0.008 0.000 2.759 203 T HA -0.192 4.158 4.350 0.000 0.000 0.269 203 T C 1.956 176.685 174.700 0.049 0.000 1.042 203 T CA 1.993 64.109 62.100 0.026 0.000 1.140 203 T CB -0.317 68.582 68.868 0.051 0.000 0.864 203 T HN 0.412 nan 8.240 nan 0.000 0.455 204 Q N 1.481 121.308 119.800 0.044 0.000 2.046 204 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 204 Q C 2.434 178.462 176.000 0.046 0.000 0.975 204 Q CA 2.357 58.188 55.803 0.047 0.000 0.836 204 Q CB -0.521 28.241 28.738 0.041 0.000 0.896 204 Q HN 0.598 nan 8.270 nan 0.000 0.428 205 S N -0.540 115.184 115.700 0.041 0.000 2.387 205 S HA -0.066 4.404 4.470 0.000 0.000 0.226 205 S C 2.010 176.648 174.600 0.064 0.000 1.026 205 S CA 0.965 59.192 58.200 0.045 0.000 0.972 205 S CB -0.607 62.613 63.200 0.033 0.000 0.814 205 S HN 0.441 nan 8.310 nan 0.000 0.477 206 L N 1.339 122.602 121.223 0.066 0.000 2.131 206 L HA 0.022 4.363 4.340 0.000 0.000 0.210 206 L C 2.881 179.833 176.870 0.137 0.000 1.092 206 L CA 1.207 56.106 54.840 0.097 0.000 0.759 206 L CB -0.931 41.177 42.059 0.082 0.000 0.903 206 L HN 0.566 nan 8.230 nan 0.000 0.435 207 G N -1.144 107.718 108.800 0.102 0.000 2.430 207 G HA2 -0.098 3.863 3.960 0.000 0.000 0.216 207 G HA3 -0.098 3.863 3.960 0.000 0.000 0.216 207 G C 1.568 176.541 174.900 0.122 0.000 1.146 207 G CA 0.380 45.541 45.100 0.103 0.000 0.793 207 G HN 0.152 nan 8.290 nan 0.000 0.537 208 V N 0.537 120.505 119.914 0.091 0.000 2.453 208 V HA -0.079 4.042 4.120 0.000 0.000 0.247 208 V C 2.668 178.821 176.094 0.099 0.000 1.048 208 V CA 2.039 64.386 62.300 0.077 0.000 1.049 208 V CB -0.175 31.679 31.823 0.052 0.000 0.672 208 V HN 0.364 nan 8.190 nan 0.000 0.457 209 K N -0.552 119.916 120.400 0.113 0.000 2.026 209 K HA -0.210 4.110 4.320 0.000 0.000 0.208 209 K C 2.143 178.833 176.600 0.150 0.000 1.048 209 K CA 1.843 58.197 56.287 0.111 0.000 0.929 209 K CB -0.263 32.301 32.500 0.106 0.000 0.713 209 K HN 0.392 nan 8.250 nan 0.000 0.439 210 F N 1.378 121.374 119.950 0.078 0.000 2.171 210 F HA -0.181 4.347 4.527 0.000 0.000 0.300 210 F C 1.823 177.696 175.800 0.121 0.000 1.090 210 F CA 0.894 58.961 58.000 0.112 0.000 1.293 210 F CB -0.148 38.937 39.000 0.142 0.000 1.013 210 F HN 0.053 nan 8.300 nan 0.000 0.486 211 L N 0.467 121.878 121.223 0.313 0.000 2.109 211 L HA -0.114 4.226 4.340 0.000 0.000 0.207 211 L C 1.868 178.812 176.870 0.123 0.000 1.086 211 L CA 2.226 57.195 54.840 0.214 0.000 0.760 211 L CB -1.170 40.966 42.059 0.128 0.000 0.910 211 L HN 0.192 nan 8.230 nan 0.000 0.437 212 D N -0.960 119.488 120.400 0.081 0.000 2.144 212 D HA -0.176 4.464 4.640 0.000 0.000 0.200 212 D C 1.916 178.215 176.300 -0.001 0.000 0.978 212 D CA 1.190 55.214 54.000 0.040 0.000 0.833 212 D CB 0.111 40.933 40.800 0.037 0.000 0.961 212 D HN 0.429 nan 8.370 nan 0.000 0.470 213 E N -0.922 119.259 120.200 -0.032 0.000 2.112 213 E HA -0.147 4.203 4.350 0.000 0.000 0.190 213 E C 1.802 178.329 176.600 -0.122 0.000 0.979 213 E CA 0.357 56.705 56.400 -0.087 0.000 0.814 213 E CB -0.309 29.322 29.700 -0.115 0.000 0.762 213 E HN 0.464 nan 8.360 nan 0.000 0.460 214 Y N 2.276 122.431 120.300 -0.241 0.000 2.145 214 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 214 Y C 2.285 178.131 175.900 -0.090 0.000 1.145 214 Y CA 1.783 59.769 58.100 -0.191 0.000 1.148 214 Y CB -0.042 38.313 38.460 -0.175 0.000 0.981 214 Y HN -0.015 nan 8.280 nan 0.000 0.507 215 Q N -0.862 118.899 119.800 -0.064 0.000 2.170 215 Q HA -0.167 4.174 4.340 0.000 0.000 0.203 215 Q C 2.423 178.312 176.000 -0.185 0.000 0.976 215 Q CA 1.495 57.228 55.803 -0.115 0.000 0.858 215 Q CB -0.152 28.591 28.738 0.008 0.000 0.907 215 Q HN 0.402 nan 8.270 nan 0.000 0.433 216 S N 0.240 115.853 115.700 -0.145 0.000 2.368 216 S HA -0.147 4.323 4.470 0.000 0.000 0.225 216 S C 2.067 176.547 174.600 -0.200 0.000 1.030 216 S CA 1.153 59.273 58.200 -0.133 0.000 0.999 216 S CB -0.023 63.124 63.200 -0.088 0.000 0.844 216 S HN 0.193 nan 8.310 nan 0.000 0.459 217 K N 0.616 120.860 120.400 -0.259 0.000 2.148 217 K HA 0.062 4.382 4.320 0.000 0.000 0.204 217 K C 2.097 178.494 176.600 -0.339 0.000 1.050 217 K CA 0.926 57.050 56.287 -0.271 0.000 0.942 217 K CB -0.784 31.551 32.500 -0.275 0.000 0.724 217 K HN 0.383 nan 8.250 nan 0.000 0.446 218 V N 0.935 120.577 119.914 -0.453 0.000 2.649 218 V HA -0.093 4.027 4.120 0.000 0.000 0.248 218 V C 2.083 177.849 176.094 -0.546 0.000 1.054 218 V CA 1.499 63.525 62.300 -0.456 0.000 1.073 218 V CB -0.389 31.199 31.823 -0.392 0.000 0.699 218 V HN 0.385 nan 8.190 nan 0.000 0.463 219 K N 0.067 120.143 120.400 -0.540 0.000 2.148 219 K HA -0.136 4.184 4.320 0.000 0.000 0.204 219 K C 2.337 178.617 176.600 -0.532 0.000 1.050 219 K CA 1.080 56.893 56.287 -0.791 0.000 0.942 219 K CB -0.174 32.061 32.500 -0.443 0.000 0.724 219 K HN 0.293 nan 8.250 nan 0.000 0.446 220 R N 1.126 121.424 120.500 -0.336 0.000 2.070 220 R HA -0.221 4.120 4.340 0.000 0.000 0.233 220 R C 2.442 178.558 176.300 -0.307 0.000 1.137 220 R CA 1.855 57.818 56.100 -0.229 0.000 0.945 220 R CB -0.090 30.106 30.300 -0.174 0.000 0.845 220 R HN 0.059 nan 8.270 nan 0.000 0.430 221 Q N 0.726 120.261 119.800 -0.442 0.000 2.030 221 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 221 Q C 1.836 177.484 176.000 -0.587 0.000 0.986 221 Q CA 2.069 57.509 55.803 -0.605 0.000 0.843 221 Q CB -0.271 27.774 28.738 -1.156 0.000 0.904 221 Q HN 0.486 nan 8.270 nan 0.000 0.420 222 I N -0.715 119.449 120.570 -0.677 0.000 2.400 222 I HA -0.107 4.063 4.170 0.000 0.000 0.248 222 I C 1.322 177.024 176.117 -0.692 0.000 1.109 222 I CA 0.425 61.279 61.300 -0.743 0.000 1.425 222 I CB -0.113 37.431 38.000 -0.760 0.000 1.094 222 I HN 0.132 nan 8.210 nan 0.000 0.425 223 F N 0.307 119.987 119.950 -0.450 0.000 2.502 223 F HA -0.040 4.487 4.527 0.000 0.000 0.298 223 F C 2.600 178.316 175.800 -0.140 0.000 1.111 223 F CA 0.407 58.265 58.000 -0.237 0.000 1.445 223 F CB -1.491 37.459 39.000 -0.083 0.000 1.081 223 F HN -0.025 nan 8.300 nan 0.000 0.558 224 S N 0.126 115.805 115.700 -0.035 0.000 2.371 224 S HA -0.056 4.414 4.470 0.000 0.000 0.224 224 S C 2.547 177.127 174.600 -0.033 0.000 1.029 224 S CA 1.080 59.259 58.200 -0.035 0.000 0.978 224 S CB -0.908 62.239 63.200 -0.087 0.000 0.833 224 S HN 0.448 nan 8.310 nan 0.000 0.466 225 G N 0.612 109.347 108.800 -0.107 0.000 2.418 225 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 225 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 225 G C 1.035 175.997 174.900 0.103 0.000 1.158 225 G CA 0.626 45.693 45.100 -0.056 0.000 0.771 225 G HN 0.457 nan 8.290 nan 0.000 0.545 226 Y N 0.700 121.025 120.300 0.041 0.000 2.497 226 Y HA 0.046 4.597 4.550 0.001 0.000 0.292 226 Y C 2.628 178.539 175.900 0.018 0.000 1.137 226 Y CA 0.505 58.632 58.100 0.044 0.000 1.285 226 Y CB -0.137 38.373 38.460 0.083 0.000 0.991 226 Y HN 0.346 nan 8.280 nan 0.000 0.556 227 Q N -0.876 119.020 119.800 0.161 0.000 2.198 227 Q HA 0.075 4.416 4.340 0.000 0.000 0.209 227 Q C 1.503 177.533 176.000 0.051 0.000 0.848 227 Q CA 0.333 56.187 55.803 0.084 0.000 0.974 227 Q CB 0.220 28.997 28.738 0.065 0.000 1.115 227 Q HN 0.337 nan 8.270 nan 0.000 0.494 228 S N -0.869 114.862 115.700 0.052 0.000 2.607 228 S HA -0.084 4.386 4.470 0.000 0.000 0.224 228 S C 1.052 175.672 174.600 0.032 0.000 0.969 228 S CA 0.560 58.778 58.200 0.031 0.000 0.927 228 S CB 0.088 63.300 63.200 0.020 0.000 0.772 228 S HN 0.268 nan 8.310 nan 0.000 0.533 229 D N 1.764 122.188 120.400 0.040 0.000 2.127 229 D HA -0.091 4.549 4.640 0.000 0.000 0.190 229 D C 0.348 176.660 176.300 0.021 0.000 1.000 229 D CA 1.034 55.051 54.000 0.029 0.000 0.839 229 D CB -0.456 40.360 40.800 0.027 0.000 0.955 229 D HN 0.472 nan 8.370 nan 0.000 0.446 230 I N 0.706 121.288 120.570 0.020 0.000 2.845 230 I HA -0.088 4.082 4.170 0.000 0.000 0.296 230 I C 0.021 176.150 176.117 0.019 0.000 1.216 230 I CA 0.815 62.125 61.300 0.016 0.000 1.438 230 I CB 0.319 38.328 38.000 0.015 0.000 1.342 230 I HN 0.094 nan 8.210 nan 0.000 0.577 231 D N 4.898 125.311 120.400 0.022 0.000 2.358 231 D HA 0.168 4.808 4.640 0.000 0.000 0.253 231 D C 0.712 177.037 176.300 0.042 0.000 1.288 231 D CA -0.318 53.702 54.000 0.034 0.000 0.950 231 D CB 1.169 41.989 40.800 0.034 0.000 1.197 231 D HN 0.520 nan 8.370 nan 0.000 0.550 232 T N 1.498 116.081 114.554 0.049 0.000 2.652 232 T HA -0.208 4.143 4.350 0.000 0.000 0.267 232 T C 1.689 176.431 174.700 0.070 0.000 1.039 232 T CA 1.095 63.225 62.100 0.050 0.000 1.153 232 T CB -0.375 68.524 68.868 0.052 0.000 0.863 232 T HN 0.555 nan 8.240 nan 0.000 0.428 233 H N 1.736 120.805 119.070 -0.002 0.000 2.353 233 H HA -0.095 4.461 4.556 0.001 0.000 0.298 233 H C 1.451 176.777 175.328 -0.003 0.000 1.103 233 H CA 1.470 57.517 56.048 -0.003 0.000 1.293 233 H CB -0.427 29.334 29.762 -0.002 0.000 1.372 233 H HN 0.496 nan 8.280 nan 0.000 0.501 234 N N 0.000 118.719 118.700 0.031 0.000 1.763 234 N HA 0.000 4.740 4.740 0.000 0.000 0.220 234 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 234 N CB 0.000 nan 38.487 nan 0.000 1.341 234 N HN 0.000 nan 8.380 nan 0.000 0.667