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 1xgp_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSVT SDAWSWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYH PSLKSRISIT RDTSKNQYYL QLNSVTTEDT ATYYcASWGG DATA SEQUENCE DVWGAGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.638 176.600 0.063 0.000 1.382 1 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1 E CB 0.000 29.725 29.700 0.042 0.000 0.812 2 V N 2.679 122.642 119.914 0.081 0.000 2.529 2 V HA 0.177 4.297 4.120 0.000 0.000 0.292 2 V C -0.723 175.438 176.094 0.111 0.000 1.028 2 V CA 0.860 63.228 62.300 0.113 0.000 1.074 2 V CB 0.982 32.903 31.823 0.163 0.000 0.958 2 V HN 0.220 nan 8.190 nan 0.000 0.481 3 Q N 5.226 125.082 119.800 0.093 0.000 2.389 3 Q HA 0.578 4.919 4.340 0.000 0.000 0.277 3 Q C -1.783 174.246 176.000 0.050 0.000 1.082 3 Q CA -0.897 54.954 55.803 0.079 0.000 0.810 3 Q CB 2.476 31.248 28.738 0.056 0.000 1.374 3 Q HN 0.577 nan 8.270 nan 0.000 0.422 4 L N 1.741 122.997 121.223 0.055 0.000 2.333 4 L HA 0.564 4.904 4.340 0.000 0.000 0.269 4 L C -0.865 176.005 176.870 -0.000 0.000 1.010 4 L CA -0.440 54.398 54.840 -0.004 0.000 0.818 4 L CB 1.828 43.896 42.059 0.014 0.000 1.306 4 L HN 0.553 nan 8.230 nan 0.000 0.430 5 Q N 1.070 120.839 119.800 -0.051 0.000 2.281 5 Q HA 0.503 4.843 4.340 0.000 0.000 0.263 5 Q C -1.594 174.383 176.000 -0.039 0.000 0.989 5 Q CA -0.497 55.295 55.803 -0.019 0.000 0.852 5 Q CB 1.707 30.437 28.738 -0.012 0.000 1.337 5 Q HN 0.547 nan 8.270 nan 0.000 0.418 6 E N 1.005 121.213 120.200 0.014 0.000 2.277 6 E HA 0.788 5.138 4.350 0.000 0.000 0.274 6 E C -0.883 175.742 176.600 0.042 0.000 1.022 6 E CA -0.308 56.130 56.400 0.064 0.000 0.853 6 E CB 1.566 31.356 29.700 0.150 0.000 1.086 6 E HN 0.592 nan 8.360 nan 0.000 0.397 7 S N 0.134 115.861 115.700 0.045 0.000 2.547 7 S HA 0.898 5.368 4.470 0.000 0.000 0.270 7 S C -0.289 174.309 174.600 -0.003 0.000 1.150 7 S CA -0.416 57.791 58.200 0.013 0.000 0.850 7 S CB 1.792 64.997 63.200 0.009 0.000 1.118 7 S HN 0.936 nan 8.310 nan 0.000 0.461 8 G N 0.737 109.519 108.800 -0.030 0.000 2.350 8 G HA2 0.468 4.428 3.960 0.000 0.000 0.304 8 G HA3 0.468 4.428 3.960 0.000 0.000 0.304 8 G C -3.550 171.308 174.900 -0.071 0.000 1.421 8 G CA -0.809 44.256 45.100 -0.058 0.000 0.934 8 G HN 0.741 nan 8.290 nan 0.000 0.632 9 P HA 0.167 nan 4.420 nan 0.000 0.261 9 P C 1.045 178.299 177.300 -0.076 0.000 1.173 9 P CA 0.581 63.641 63.100 -0.067 0.000 0.760 9 P CB 0.893 32.552 31.700 -0.068 0.000 0.783 10 S N 2.341 118.009 115.700 -0.053 0.000 2.528 10 S HA 0.092 4.562 4.470 0.000 0.000 0.219 10 S C 0.421 175.009 174.600 -0.021 0.000 0.985 10 S CA 0.019 58.191 58.200 -0.047 0.000 0.914 10 S CB -0.117 63.055 63.200 -0.047 0.000 0.776 10 S HN 0.308 nan 8.310 nan 0.000 0.526 11 L N 1.951 123.171 121.223 -0.005 0.000 2.376 11 L HA 0.692 5.032 4.340 0.000 0.000 0.275 11 L C -1.282 175.607 176.870 0.033 0.000 0.987 11 L CA -0.681 54.188 54.840 0.048 0.000 0.828 11 L CB 2.000 44.113 42.059 0.091 0.000 1.249 11 L HN 0.038 nan 8.230 nan 0.000 0.409 12 V N 4.480 124.416 119.914 0.038 0.000 2.735 12 V HA 0.528 4.648 4.120 0.000 0.000 0.310 12 V C -0.280 175.833 176.094 0.032 0.000 1.061 12 V CA -0.972 61.334 62.300 0.010 0.000 0.913 12 V CB 2.164 33.969 31.823 -0.029 0.000 1.005 12 V HN 0.645 nan 8.190 nan 0.000 0.428 13 K N 4.153 124.562 120.400 0.015 0.000 2.144 13 K HA 0.465 4.785 4.320 0.000 0.000 0.270 13 K C -2.670 173.929 176.600 -0.001 0.000 1.005 13 K CA -1.634 54.658 56.287 0.009 0.000 0.932 13 K CB 0.779 33.279 32.500 -0.001 0.000 1.021 13 K HN 0.365 nan 8.250 nan 0.000 0.462 14 P HA -0.160 nan 4.420 nan 0.000 0.264 14 P C 0.068 177.362 177.300 -0.010 0.000 1.183 14 P CA 0.885 63.982 63.100 -0.005 0.000 0.763 14 P CB 0.648 32.341 31.700 -0.012 0.000 0.807 15 S N -0.066 115.628 115.700 -0.009 0.000 2.524 15 S HA -0.205 4.265 4.470 0.000 0.000 0.254 15 S C 0.575 175.164 174.600 -0.018 0.000 1.258 15 S CA 0.804 58.997 58.200 -0.013 0.000 1.448 15 S CB -1.738 61.454 63.200 -0.014 0.000 1.806 15 S HN 0.477 nan 8.310 nan 0.000 0.630 16 Q N 1.486 121.274 119.800 -0.020 0.000 2.177 16 Q HA 0.601 4.941 4.340 0.000 0.000 0.183 16 Q C 0.059 176.036 176.000 -0.039 0.000 1.040 16 Q CA 0.251 56.038 55.803 -0.028 0.000 1.089 16 Q CB 0.203 28.925 28.738 -0.026 0.000 1.130 16 Q HN 0.523 nan 8.270 nan 0.000 0.575 17 T N 1.251 115.774 114.554 -0.052 0.000 2.794 17 T HA 0.471 4.821 4.350 0.000 0.000 0.280 17 T C -0.264 174.377 174.700 -0.099 0.000 0.987 17 T CA -0.553 61.503 62.100 -0.073 0.000 0.993 17 T CB 0.557 69.379 68.868 -0.075 0.000 0.939 17 T HN 0.323 nan 8.240 nan 0.000 0.449 18 L N 3.034 124.178 121.223 -0.132 0.000 2.276 18 L HA 0.582 4.922 4.340 0.000 0.000 0.286 18 L C -0.453 176.273 176.870 -0.241 0.000 1.061 18 L CA 0.001 54.721 54.840 -0.200 0.000 0.807 18 L CB 0.665 42.573 42.059 -0.253 0.000 1.177 18 L HN 0.559 nan 8.230 nan 0.000 0.429 19 S N 6.124 121.682 115.700 -0.236 0.000 2.561 19 S HA 0.685 5.155 4.470 0.000 0.000 0.303 19 S C -0.724 173.725 174.600 -0.251 0.000 1.110 19 S CA -0.538 57.526 58.200 -0.227 0.000 1.034 19 S CB 1.569 64.679 63.200 -0.150 0.000 1.010 19 S HN 0.520 nan 8.310 nan 0.000 0.482 20 L N 1.893 122.927 121.223 -0.315 0.000 2.371 20 L HA 0.684 5.024 4.340 0.000 0.000 0.262 20 L C -0.386 176.459 176.870 -0.041 0.000 1.006 20 L CA -0.603 54.075 54.840 -0.272 0.000 0.818 20 L CB 2.650 44.379 42.059 -0.549 0.000 1.354 20 L HN 0.499 nan 8.230 nan 0.000 0.415 21 T N 0.177 114.801 114.554 0.117 0.000 2.863 21 T HA 0.352 4.702 4.350 0.000 0.000 0.285 21 T C -1.328 173.420 174.700 0.080 0.000 1.009 21 T CA -0.354 61.850 62.100 0.175 0.000 0.989 21 T CB 1.772 70.750 68.868 0.184 0.000 1.004 21 T HN 0.581 nan 8.240 nan 0.000 0.455 22 c N 3.080 121.532 118.600 -0.246 0.000 2.346 22 c HA 0.670 5.240 4.570 0.000 0.000 0.326 22 c C 0.013 173.824 174.090 -0.465 0.000 1.224 22 c CA -0.465 55.569 56.329 -0.492 0.000 1.408 22 c CB -0.524 41.233 42.510 -1.255 0.000 2.089 22 c HN 0.883 nan 8.230 nan 0.000 0.456 23 S N 4.248 119.786 115.700 -0.269 0.000 2.452 23 S HA 0.451 4.921 4.470 0.000 0.000 0.284 23 S C -0.243 174.230 174.600 -0.212 0.000 1.171 23 S CA -0.437 57.638 58.200 -0.209 0.000 1.064 23 S CB 1.138 64.274 63.200 -0.108 0.000 0.967 23 S HN 0.660 nan 8.310 nan 0.000 0.484 24 V N 4.565 124.329 119.914 -0.250 0.000 2.383 24 V HA 0.504 4.624 4.120 0.000 0.000 0.275 24 V C 0.570 176.601 176.094 -0.105 0.000 1.036 24 V CA -0.551 61.604 62.300 -0.242 0.000 0.889 24 V CB 0.890 32.455 31.823 -0.430 0.000 0.985 24 V HN 0.996 nan 8.190 nan 0.000 0.459 25 T N 0.741 115.269 114.554 -0.044 0.000 2.908 25 T HA 0.726 5.076 4.350 0.000 0.000 0.290 25 T C 0.837 175.555 174.700 0.029 0.000 1.034 25 T CA 0.053 62.150 62.100 -0.006 0.000 1.010 25 T CB 1.851 70.717 68.868 -0.003 0.000 1.068 25 T HN 1.478 nan 8.240 nan 0.000 0.481 26 G N 0.874 109.694 108.800 0.033 0.000 2.217 26 G HA2 -0.137 3.823 3.960 0.000 0.000 0.246 26 G HA3 -0.137 3.823 3.960 0.000 0.000 0.246 26 G C -0.205 174.731 174.900 0.061 0.000 0.990 26 G CA 0.501 45.629 45.100 0.046 0.000 0.627 26 G HN 1.135 nan 8.290 nan 0.000 0.522 27 D N -1.311 119.133 120.400 0.074 0.000 2.692 27 D HA 0.561 5.201 4.640 0.000 0.000 0.290 27 D C -0.291 176.072 176.300 0.104 0.000 1.281 27 D CA 0.509 54.568 54.000 0.098 0.000 0.804 27 D CB 0.859 41.744 40.800 0.143 0.000 1.331 27 D HN 0.329 nan 8.370 nan 0.000 0.432 28 S N -0.018 115.755 115.700 0.122 0.000 2.584 28 S HA 0.216 4.686 4.470 0.000 0.000 0.273 28 S C 1.062 175.789 174.600 0.211 0.000 1.311 28 S CA -0.366 57.905 58.200 0.119 0.000 1.034 28 S CB 1.237 64.498 63.200 0.102 0.000 0.939 28 S HN 0.374 nan 8.310 nan 0.000 0.513 29 V N 4.455 124.445 119.914 0.127 0.000 2.970 29 V HA -0.042 4.078 4.120 0.000 0.000 0.260 29 V C 2.108 178.452 176.094 0.418 0.000 1.100 29 V CA 2.374 64.764 62.300 0.150 0.000 1.122 29 V CB -0.876 30.882 31.823 -0.109 0.000 0.721 29 V HN 1.081 nan 8.190 nan 0.000 0.483 30 T N -3.544 111.163 114.554 0.255 0.000 3.129 30 T HA 0.015 4.365 4.350 0.000 0.000 0.251 30 T C 1.538 176.357 174.700 0.198 0.000 1.117 30 T CA 0.956 63.189 62.100 0.221 0.000 1.034 30 T CB 0.045 68.995 68.868 0.136 0.000 0.968 30 T HN 0.373 nan 8.240 nan 0.000 0.526 31 S N 0.721 116.559 115.700 0.230 0.000 2.634 31 S HA 0.267 4.737 4.470 0.000 0.000 0.221 31 S C -0.410 174.198 174.600 0.014 0.000 0.952 31 S CA -0.502 57.770 58.200 0.120 0.000 0.930 31 S CB -0.392 62.889 63.200 0.135 0.000 0.780 31 S HN 0.636 nan 8.310 nan 0.000 0.498 32 D N -0.922 119.460 120.400 -0.029 0.000 2.926 32 D HA 0.400 5.040 4.640 0.000 0.000 0.282 32 D C -1.274 174.662 176.300 -0.607 0.000 1.201 32 D CA -0.180 53.578 54.000 -0.402 0.000 0.735 32 D CB 0.967 41.242 40.800 -0.875 0.000 1.257 32 D HN 0.160 nan 8.370 nan 0.000 0.428 33 A N 0.295 122.738 122.820 -0.628 0.000 2.279 33 A HA 0.772 5.092 4.320 0.000 0.000 0.303 33 A C -1.247 175.847 177.584 -0.817 0.000 1.108 33 A CA -0.335 51.382 52.037 -0.533 0.000 0.830 33 A CB 0.517 19.236 19.000 -0.468 0.000 1.106 33 A HN 0.374 nan 8.150 nan 0.000 0.493 34 W N -0.328 120.844 121.300 -0.213 0.000 3.033 34 W HA 0.642 5.302 4.660 0.000 0.000 0.336 34 W C -0.049 176.324 176.519 -0.245 0.000 1.173 34 W CA -0.184 56.898 57.345 -0.439 0.000 1.185 34 W CB 2.062 30.737 29.460 -1.308 0.000 1.425 34 W HN 0.664 nan 8.180 nan 0.000 0.536 35 S N -0.149 115.565 115.700 0.022 0.000 2.667 35 S HA 0.624 5.094 4.470 0.000 0.000 0.292 35 S C -1.976 172.537 174.600 -0.145 0.000 1.126 35 S CA -0.845 57.380 58.200 0.043 0.000 0.881 35 S CB 1.493 64.640 63.200 -0.089 0.000 1.132 35 S HN 0.429 nan 8.310 nan 0.000 0.492 36 W N 1.164 122.512 121.300 0.080 0.000 2.683 36 W HA 0.704 5.364 4.660 0.000 0.000 0.329 36 W C -0.947 175.513 176.519 -0.099 0.000 1.037 36 W CA -0.361 57.029 57.345 0.075 0.000 1.232 36 W CB 0.959 30.527 29.460 0.179 0.000 1.390 36 W HN 0.324 nan 8.180 nan 0.000 0.465 37 I N 4.636 125.312 120.570 0.177 0.000 2.582 37 I HA 0.510 4.680 4.170 0.000 0.000 0.292 37 I C -0.196 176.007 176.117 0.142 0.000 1.066 37 I CA -1.356 59.981 61.300 0.061 0.000 1.053 37 I CB 1.884 39.886 38.000 0.003 0.000 1.241 37 I HN 0.373 nan 8.210 nan 0.000 0.421 38 R N 4.841 125.285 120.500 -0.093 0.000 2.740 38 R HA 0.623 4.963 4.340 0.000 0.000 0.282 38 R C -1.365 174.699 176.300 -0.395 0.000 0.969 38 R CA -0.998 54.835 56.100 -0.444 0.000 0.918 38 R CB 2.516 32.217 30.300 -0.999 0.000 1.175 38 R HN 0.541 nan 8.270 nan 0.000 0.464 39 K N 3.361 123.547 120.400 -0.357 0.000 2.425 39 K HA 0.276 4.596 4.320 0.000 0.000 0.259 39 K C -1.267 175.172 176.600 -0.269 0.000 0.978 39 K CA -0.595 55.578 56.287 -0.190 0.000 0.883 39 K CB 0.733 33.299 32.500 0.110 0.000 1.110 39 K HN 0.380 nan 8.250 nan 0.000 0.436 40 F N 4.035 123.985 119.950 -0.001 0.000 2.403 40 F HA 0.238 4.765 4.527 0.000 0.000 0.320 40 F C -1.074 174.743 175.800 0.028 0.000 1.176 40 F CA -1.933 56.069 58.000 0.003 0.000 1.206 40 F CB 0.228 39.230 39.000 0.003 0.000 1.235 40 F HN 0.558 nan 8.300 nan 0.000 0.565 41 P HA -0.180 nan 4.420 nan 0.000 0.219 41 P C 0.868 178.240 177.300 0.120 0.000 1.153 41 P CA 1.854 65.045 63.100 0.151 0.000 0.865 41 P CB 0.036 31.818 31.700 0.136 0.000 0.788 42 G N -1.207 107.668 108.800 0.125 0.000 3.949 42 G HA2 0.054 4.014 3.960 0.000 0.000 0.295 42 G HA3 0.054 4.014 3.960 0.000 0.000 0.295 42 G C -0.095 174.859 174.900 0.090 0.000 1.286 42 G CA -0.276 44.878 45.100 0.090 0.000 1.171 42 G HN 0.065 nan 8.290 nan 0.000 0.586 43 N N 0.159 118.915 118.700 0.094 0.000 2.735 43 N HA -0.117 4.623 4.740 0.000 0.000 0.248 43 N C -0.346 175.222 175.510 0.096 0.000 1.083 43 N CA 0.919 54.016 53.050 0.078 0.000 0.703 43 N CB -0.322 38.196 38.487 0.051 0.000 1.005 43 N HN 0.323 nan 8.380 nan 0.000 0.550 44 K N 0.907 121.397 120.400 0.150 0.000 2.281 44 K HA 0.403 4.723 4.320 0.000 0.000 0.272 44 K C 0.560 177.283 176.600 0.204 0.000 1.048 44 K CA -0.335 56.070 56.287 0.198 0.000 0.898 44 K CB 0.966 33.626 32.500 0.267 0.000 1.128 44 K HN 0.207 nan 8.250 nan 0.000 0.460 45 L N 1.786 123.096 121.223 0.144 0.000 2.334 45 L HA 0.355 4.695 4.340 0.000 0.000 0.277 45 L C 0.424 177.388 176.870 0.156 0.000 1.075 45 L CA -0.341 54.564 54.840 0.108 0.000 0.804 45 L CB 1.097 43.217 42.059 0.100 0.000 1.174 45 L HN 0.533 nan 8.230 nan 0.000 0.438 46 E N 2.116 122.378 120.200 0.102 0.000 2.246 46 E HA 0.183 4.533 4.350 0.000 0.000 0.266 46 E C -1.773 174.944 176.600 0.194 0.000 0.880 46 E CA -0.727 55.772 56.400 0.165 0.000 0.762 46 E CB 1.608 31.392 29.700 0.141 0.000 1.180 46 E HN 0.465 nan 8.360 nan 0.000 0.416 47 Y N 5.838 126.268 120.300 0.218 0.000 2.556 47 Y HA 0.141 4.691 4.550 0.000 0.000 0.352 47 Y C 1.110 177.210 175.900 0.333 0.000 1.006 47 Y CA 0.016 58.267 58.100 0.252 0.000 1.277 47 Y CB 0.546 39.145 38.460 0.232 0.000 1.136 47 Y HN 0.711 nan 8.280 nan 0.000 0.523 48 M N 3.478 123.254 119.600 0.293 0.000 2.175 48 M HA 0.094 4.574 4.480 0.000 0.000 0.264 48 M C 1.042 177.635 176.300 0.488 0.000 1.063 48 M CA 1.473 56.979 55.300 0.344 0.000 1.119 48 M CB -0.089 32.669 32.600 0.264 0.000 1.377 48 M HN 0.795 nan 8.290 nan 0.000 0.415 49 G N -0.879 108.247 108.800 0.543 0.000 2.336 49 G HA2 0.354 4.314 3.960 0.000 0.000 0.300 49 G HA3 0.354 4.314 3.960 0.000 0.000 0.300 49 G C -2.215 173.069 174.900 0.640 0.000 1.375 49 G CA -0.895 44.573 45.100 0.613 0.000 0.885 49 G HN 0.310 nan 8.290 nan 0.000 0.599 50 Y N -1.399 119.203 120.300 0.504 0.000 2.588 50 Y HA 0.848 5.398 4.550 0.000 0.000 0.343 50 Y C -1.006 175.057 175.900 0.272 0.000 1.065 50 Y CA -1.805 56.526 58.100 0.385 0.000 1.038 50 Y CB 1.797 40.518 38.460 0.436 0.000 1.297 50 Y HN 0.797 nan 8.280 nan 0.000 0.467 51 I N 2.810 123.617 120.570 0.395 0.000 2.406 51 I HA 0.496 4.666 4.170 0.000 0.000 0.290 51 I C 0.014 176.228 176.117 0.162 0.000 0.999 51 I CA -0.387 61.041 61.300 0.213 0.000 1.124 51 I CB 1.490 39.603 38.000 0.189 0.000 1.289 51 I HN 0.914 nan 8.210 nan 0.000 0.441 52 S N 5.036 120.751 115.700 0.025 0.000 2.617 52 S HA 0.047 4.517 4.470 0.000 0.000 0.255 52 S C 0.975 175.386 174.600 -0.314 0.000 1.318 52 S CA 0.192 58.191 58.200 -0.334 0.000 0.978 52 S CB 0.439 63.313 63.200 -0.543 0.000 0.961 52 S HN 0.595 nan 8.310 nan 0.000 0.582 53 Y N 0.385 120.649 120.300 -0.060 0.000 2.509 53 Y HA 0.124 4.674 4.550 0.000 0.000 0.293 53 Y C 2.404 178.309 175.900 0.009 0.000 1.133 53 Y CA 0.592 58.670 58.100 -0.036 0.000 1.283 53 Y CB -1.200 37.196 38.460 -0.106 0.000 1.001 53 Y HN 0.540 nan 8.280 nan 0.000 0.555 54 S N -1.082 114.624 115.700 0.009 0.000 2.503 54 S HA 0.443 4.913 4.470 0.000 0.000 0.217 54 S C 1.815 176.431 174.600 0.026 0.000 0.999 54 S CA 0.340 58.584 58.200 0.073 0.000 0.914 54 S CB -0.040 63.193 63.200 0.055 0.000 0.782 54 S HN 0.790 nan 8.310 nan 0.000 0.520 55 G N 1.315 110.112 108.800 -0.005 0.000 2.218 55 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 55 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 55 G C 0.274 175.163 174.900 -0.017 0.000 0.994 55 G CA 0.039 45.153 45.100 0.023 0.000 0.637 55 G HN 1.283 nan 8.290 nan 0.000 0.505 56 S N 0.398 116.054 115.700 -0.074 0.000 2.589 56 S HA 0.643 5.113 4.470 0.000 0.000 0.265 56 S C 0.295 174.781 174.600 -0.190 0.000 1.342 56 S CA 0.925 59.041 58.200 -0.140 0.000 1.005 56 S CB 1.577 64.680 63.200 -0.162 0.000 0.909 56 S HN 1.700 nan 8.310 nan 0.000 0.555 57 T N -1.474 112.860 114.554 -0.367 0.000 2.906 57 T HA 0.632 4.982 4.350 0.000 0.000 0.295 57 T C -1.646 172.524 174.700 -0.883 0.000 1.075 57 T CA -0.667 61.119 62.100 -0.523 0.000 1.005 57 T CB 0.865 69.370 68.868 -0.604 0.000 1.136 57 T HN 0.611 nan 8.240 nan 0.000 0.498 58 Y N 0.734 120.584 120.300 -0.749 0.000 2.329 58 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 58 Y C -1.275 174.427 175.900 -0.328 0.000 0.992 58 Y CA -1.033 56.693 58.100 -0.623 0.000 1.151 58 Y CB 1.534 39.501 38.460 -0.821 0.000 1.150 58 Y HN 0.638 nan 8.280 nan 0.000 0.450 59 Y N 1.165 121.516 120.300 0.086 0.000 2.409 59 Y HA 0.274 4.824 4.550 0.000 0.000 0.339 59 Y C 0.270 176.289 175.900 0.198 0.000 1.033 59 Y CA -1.853 56.339 58.100 0.152 0.000 1.094 59 Y CB 0.715 39.243 38.460 0.114 0.000 1.210 59 Y HN 0.600 nan 8.280 nan 0.000 0.456 60 H N 5.716 124.993 119.070 0.345 0.000 3.004 60 H HA 0.027 4.583 4.556 0.000 0.000 0.316 60 H C -1.422 174.029 175.328 0.205 0.000 1.014 60 H CA -0.966 55.235 56.048 0.256 0.000 1.454 60 H CB 1.069 30.982 29.762 0.252 0.000 1.472 60 H HN 0.384 nan 8.280 nan 0.000 0.571 61 P HA -0.217 nan 4.420 nan 0.000 0.217 61 P C 1.221 178.687 177.300 0.276 0.000 1.151 61 P CA 1.474 64.697 63.100 0.204 0.000 0.849 61 P CB 0.252 32.007 31.700 0.093 0.000 0.787 62 S N -0.621 115.362 115.700 0.472 0.000 2.419 62 S HA -0.081 4.389 4.470 0.000 0.000 0.235 62 S C 1.719 176.419 174.600 0.168 0.000 1.019 62 S CA 1.019 59.381 58.200 0.271 0.000 0.982 62 S CB -0.484 62.834 63.200 0.198 0.000 0.789 62 S HN 0.075 nan 8.310 nan 0.000 0.490 63 L N 0.363 121.706 121.223 0.199 0.000 2.556 63 L HA 0.329 4.669 4.340 0.000 0.000 0.226 63 L C 0.630 177.555 176.870 0.091 0.000 1.089 63 L CA 0.335 55.244 54.840 0.115 0.000 0.864 63 L CB -0.653 41.469 42.059 0.105 0.000 1.067 63 L HN -0.014 nan 8.230 nan 0.000 0.477 64 K N 0.397 120.891 120.400 0.157 0.000 2.320 64 K HA 0.095 4.415 4.320 0.000 0.000 0.273 64 K C 0.925 177.577 176.600 0.086 0.000 1.146 64 K CA 1.083 57.459 56.287 0.149 0.000 1.144 64 K CB -0.097 32.520 32.500 0.195 0.000 0.878 64 K HN 0.163 nan 8.250 nan 0.000 0.458 65 S N 3.163 118.884 115.700 0.036 0.000 2.254 65 S HA -0.037 4.433 4.470 0.000 0.000 0.183 65 S C 0.654 175.246 174.600 -0.013 0.000 0.611 65 S CA 0.168 58.381 58.200 0.022 0.000 1.225 65 S CB -0.846 62.373 63.200 0.032 0.000 0.789 65 S HN 0.701 nan 8.310 nan 0.000 0.483 66 R N 0.329 120.809 120.500 -0.032 0.000 2.307 66 R HA 0.487 4.827 4.340 0.000 0.000 0.200 66 R C 0.687 176.920 176.300 -0.110 0.000 0.893 66 R CA 0.379 56.448 56.100 -0.052 0.000 1.042 66 R CB 0.727 31.012 30.300 -0.026 0.000 1.059 66 R HN 0.512 nan 8.270 nan 0.000 0.530 67 I N 0.836 121.294 120.570 -0.188 0.000 2.428 67 I HA 0.179 4.349 4.170 0.000 0.000 0.296 67 I C -0.764 175.024 176.117 -0.547 0.000 0.985 67 I CA -0.219 60.879 61.300 -0.336 0.000 1.260 67 I CB 1.625 39.407 38.000 -0.364 0.000 1.389 67 I HN -0.108 nan 8.210 nan 0.000 0.484 68 S N 7.490 122.963 115.700 -0.380 0.000 2.619 68 S HA 0.619 5.089 4.470 0.000 0.000 0.280 68 S C -1.065 173.534 174.600 -0.001 0.000 1.150 68 S CA -0.633 57.441 58.200 -0.209 0.000 0.978 68 S CB 0.985 64.149 63.200 -0.060 0.000 1.041 68 S HN 0.492 nan 8.310 nan 0.000 0.485 69 I N 4.345 125.074 120.570 0.264 0.000 2.436 69 I HA 0.474 4.644 4.170 0.000 0.000 0.289 69 I C 0.070 176.424 176.117 0.395 0.000 1.010 69 I CA -0.449 61.101 61.300 0.417 0.000 1.098 69 I CB 2.320 40.688 38.000 0.614 0.000 1.266 69 I HN 0.779 nan 8.210 nan 0.000 0.434 70 T N 3.016 117.817 114.554 0.411 0.000 2.887 70 T HA 0.798 5.148 4.350 0.000 0.000 0.292 70 T C -0.618 174.336 174.700 0.423 0.000 1.087 70 T CA -1.023 61.297 62.100 0.367 0.000 1.009 70 T CB 2.441 71.499 68.868 0.316 0.000 1.203 70 T HN 0.772 nan 8.240 nan 0.000 0.518 71 R N -0.156 120.540 120.500 0.328 0.000 2.808 71 R HA 0.716 5.056 4.340 0.000 0.000 0.272 71 R C -1.953 174.503 176.300 0.260 0.000 0.995 71 R CA -0.875 55.368 56.100 0.239 0.000 0.917 71 R CB 1.835 32.227 30.300 0.154 0.000 1.217 71 R HN 0.630 nan 8.270 nan 0.000 0.471 72 D N 1.169 121.688 120.400 0.198 0.000 2.469 72 D HA 0.179 4.819 4.640 0.000 0.000 0.251 72 D C -0.118 176.242 176.300 0.100 0.000 1.173 72 D CA -0.474 53.644 54.000 0.197 0.000 0.882 72 D CB 2.185 43.166 40.800 0.302 0.000 1.129 72 D HN 0.620 nan 8.370 nan 0.000 0.549 73 T N 1.293 115.900 114.554 0.089 0.000 2.962 73 T HA -0.067 4.283 4.350 0.000 0.000 0.270 73 T C 1.740 176.472 174.700 0.054 0.000 1.088 73 T CA 0.949 63.089 62.100 0.067 0.000 1.127 73 T CB 0.295 69.205 68.868 0.069 0.000 0.883 73 T HN 0.252 nan 8.240 nan 0.000 0.493 74 S N 0.917 116.651 115.700 0.058 0.000 2.406 74 S HA 0.067 4.537 4.470 0.000 0.000 0.224 74 S C 1.850 176.474 174.600 0.040 0.000 1.030 74 S CA 0.638 58.866 58.200 0.046 0.000 0.958 74 S CB 0.032 63.260 63.200 0.047 0.000 0.811 74 S HN 0.492 nan 8.310 nan 0.000 0.489 75 K N 0.979 121.409 120.400 0.050 0.000 2.367 75 K HA 0.223 4.543 4.320 0.000 0.000 0.194 75 K C -0.351 176.250 176.600 0.002 0.000 1.027 75 K CA -0.109 56.201 56.287 0.039 0.000 1.075 75 K CB 0.141 32.687 32.500 0.076 0.000 0.845 75 K HN 0.099 nan 8.250 nan 0.000 0.529 76 N N 2.779 121.474 118.700 -0.009 0.000 2.696 76 N HA -0.174 4.566 4.740 0.000 0.000 0.256 76 N C -1.192 174.232 175.510 -0.143 0.000 1.031 76 N CA 1.103 54.117 53.050 -0.060 0.000 0.730 76 N CB -0.844 37.617 38.487 -0.045 0.000 0.894 76 N HN 0.451 nan 8.380 nan 0.000 0.544 77 Q N -0.113 119.581 119.800 -0.177 0.000 2.456 77 Q HA 0.608 4.948 4.340 0.000 0.000 0.284 77 Q C -0.950 174.765 176.000 -0.475 0.000 1.061 77 Q CA -0.952 54.635 55.803 -0.360 0.000 0.799 77 Q CB 1.987 30.505 28.738 -0.366 0.000 1.445 77 Q HN 0.363 nan 8.270 nan 0.000 0.411 78 Y N -1.652 118.194 120.300 -0.758 0.000 2.576 78 Y HA 0.781 5.331 4.550 0.000 0.000 0.346 78 Y C -1.618 173.947 175.900 -0.558 0.000 1.018 78 Y CA -1.157 56.593 58.100 -0.584 0.000 1.050 78 Y CB 1.068 39.374 38.460 -0.256 0.000 1.280 78 Y HN 0.561 nan 8.280 nan 0.000 0.474 79 Y N 1.610 122.142 120.300 0.386 0.000 2.633 79 Y HA 0.716 5.266 4.550 0.000 0.000 0.339 79 Y C -1.206 174.857 175.900 0.271 0.000 1.045 79 Y CA -1.423 56.848 58.100 0.284 0.000 1.098 79 Y CB 2.007 40.524 38.460 0.095 0.000 1.296 79 Y HN 0.728 nan 8.280 nan 0.000 0.494 80 L N 2.224 123.401 121.223 -0.076 0.000 2.381 80 L HA 0.532 4.872 4.340 0.000 0.000 0.274 80 L C -1.077 175.594 176.870 -0.332 0.000 0.988 80 L CA -0.495 54.039 54.840 -0.509 0.000 0.824 80 L CB 1.881 42.964 42.059 -1.627 0.000 1.263 80 L HN 0.754 nan 8.230 nan 0.000 0.410 81 Q N 4.642 124.316 119.800 -0.211 0.000 2.340 81 Q HA 0.626 4.966 4.340 0.000 0.000 0.268 81 Q C -2.141 173.751 176.000 -0.181 0.000 1.031 81 Q CA -0.845 54.852 55.803 -0.177 0.000 0.804 81 Q CB 2.133 30.806 28.738 -0.108 0.000 1.286 81 Q HN 0.756 nan 8.270 nan 0.000 0.448 82 L N 4.530 125.652 121.223 -0.169 0.000 2.457 82 L HA 0.499 4.839 4.340 0.000 0.000 0.266 82 L C -1.398 175.419 176.870 -0.089 0.000 0.979 82 L CA -0.327 54.440 54.840 -0.122 0.000 0.857 82 L CB 1.557 43.553 42.059 -0.105 0.000 1.213 82 L HN 0.677 nan 8.230 nan 0.000 0.418 83 N N 1.698 120.357 118.700 -0.069 0.000 2.379 83 N HA 0.276 5.016 4.740 0.000 0.000 0.260 83 N C 0.178 175.671 175.510 -0.030 0.000 1.254 83 N CA 0.144 53.164 53.050 -0.050 0.000 0.958 83 N CB 0.809 39.270 38.487 -0.043 0.000 1.208 83 N HN 0.589 nan 8.380 nan 0.000 0.532 84 S N -1.538 114.147 115.700 -0.024 0.000 3.410 84 S HA -0.126 4.344 4.470 0.000 0.000 0.369 84 S C 0.642 175.240 174.600 -0.004 0.000 0.961 84 S CA 0.408 58.600 58.200 -0.014 0.000 1.248 84 S CB -2.210 60.984 63.200 -0.009 0.000 0.914 84 S HN 0.507 nan 8.310 nan 0.000 0.497 85 V N -0.948 118.963 119.914 -0.004 0.000 3.237 85 V HA 0.788 4.908 4.120 0.000 0.000 0.305 85 V C 0.694 176.798 176.094 0.018 0.000 1.096 85 V CA 0.128 62.437 62.300 0.015 0.000 1.130 85 V CB 1.202 33.033 31.823 0.013 0.000 1.048 85 V HN 0.843 nan 8.190 nan 0.000 0.484 86 T N -2.052 112.522 114.554 0.034 0.000 2.841 86 T HA 0.418 4.768 4.350 0.000 0.000 0.296 86 T C 1.016 175.743 174.700 0.045 0.000 1.166 86 T CA 0.068 62.183 62.100 0.025 0.000 1.007 86 T CB 1.064 69.941 68.868 0.014 0.000 1.253 86 T HN 1.280 nan 8.240 nan 0.000 0.511 87 T N -1.054 113.520 114.554 0.033 0.000 2.802 87 T HA -0.180 4.170 4.350 0.000 0.000 0.269 87 T C 1.269 176.013 174.700 0.074 0.000 1.062 87 T CA 1.843 63.973 62.100 0.050 0.000 1.133 87 T CB -0.791 68.091 68.868 0.022 0.000 0.852 87 T HN 0.670 nan 8.240 nan 0.000 0.485 88 E N 1.310 121.541 120.200 0.052 0.000 2.409 88 E HA -0.006 4.344 4.350 0.000 0.000 0.198 88 E C 1.558 178.257 176.600 0.166 0.000 1.024 88 E CA 0.608 57.033 56.400 0.042 0.000 0.861 88 E CB -0.285 29.391 29.700 -0.039 0.000 0.788 88 E HN 0.633 nan 8.360 nan 0.000 0.521 89 D N -0.176 120.346 120.400 0.203 0.000 2.339 89 D HA -0.001 4.639 4.640 0.000 0.000 0.217 89 D C -0.148 176.361 176.300 0.349 0.000 1.050 89 D CA 0.284 54.474 54.000 0.317 0.000 0.856 89 D CB 0.157 41.090 40.800 0.221 0.000 0.922 89 D HN 0.011 nan 8.370 nan 0.000 0.518 90 T N 1.537 116.257 114.554 0.277 0.000 2.829 90 T HA 0.414 4.764 4.350 0.000 0.000 0.293 90 T C 0.225 175.080 174.700 0.259 0.000 0.970 90 T CA 0.080 62.331 62.100 0.252 0.000 1.168 90 T CB 0.874 69.860 68.868 0.198 0.000 0.911 90 T HN 0.159 nan 8.240 nan 0.000 0.535 91 A N 3.276 126.224 122.820 0.212 0.000 2.490 91 A HA 0.618 4.938 4.320 0.000 0.000 0.292 91 A C -0.464 177.108 177.584 -0.021 0.000 1.047 91 A CA -1.025 50.999 52.037 -0.021 0.000 0.632 91 A CB 0.765 19.490 19.000 -0.459 0.000 1.323 91 A HN 0.536 nan 8.150 nan 0.000 0.448 92 T N 1.550 116.002 114.554 -0.169 0.000 2.743 92 T HA 0.566 4.916 4.350 0.000 0.000 0.293 92 T C -1.201 173.282 174.700 -0.363 0.000 0.945 92 T CA 0.532 62.521 62.100 -0.185 0.000 1.030 92 T CB -0.191 68.550 68.868 -0.212 0.000 0.912 92 T HN 0.326 nan 8.240 nan 0.000 0.483 93 Y N 2.394 122.530 120.300 -0.274 0.000 2.330 93 Y HA 0.524 5.075 4.550 0.000 0.000 0.336 93 Y C -0.299 175.528 175.900 -0.122 0.000 1.036 93 Y CA -1.037 57.003 58.100 -0.100 0.000 1.125 93 Y CB 0.932 39.382 38.460 -0.017 0.000 1.194 93 Y HN 0.577 nan 8.280 nan 0.000 0.469 94 Y N 1.234 121.751 120.300 0.362 0.000 2.499 94 Y HA 0.589 5.139 4.550 0.000 0.000 0.347 94 Y C -0.207 175.774 175.900 0.136 0.000 0.987 94 Y CA -1.430 56.845 58.100 0.292 0.000 1.044 94 Y CB 1.527 40.215 38.460 0.381 0.000 1.245 94 Y HN 0.692 nan 8.280 nan 0.000 0.461 95 c N 0.675 119.282 118.600 0.012 0.000 2.435 95 c HA 1.042 5.612 4.570 0.000 0.000 0.333 95 c C -0.102 173.814 174.090 -0.290 0.000 1.202 95 c CA -0.748 55.292 56.329 -0.482 0.000 1.830 95 c CB 0.351 42.212 42.510 -1.082 0.000 2.326 95 c HN 1.054 nan 8.230 nan 0.000 0.507 96 A N 1.990 124.595 122.820 -0.358 0.000 2.609 96 A HA 0.877 5.197 4.320 0.000 0.000 0.291 96 A C -0.167 177.304 177.584 -0.187 0.000 1.096 96 A CA -0.084 51.640 52.037 -0.521 0.000 0.684 96 A CB 0.793 18.885 19.000 -1.512 0.000 1.282 96 A HN 1.867 nan 8.150 nan 0.000 0.412 97 S N -0.464 115.137 115.700 -0.165 0.000 2.593 97 S HA 0.202 4.672 4.470 0.000 0.000 0.269 97 S C 0.683 175.148 174.600 -0.226 0.000 1.334 97 S CA 0.341 58.400 58.200 -0.234 0.000 1.015 97 S CB 0.270 63.297 63.200 -0.288 0.000 0.912 97 S HN 1.304 nan 8.310 nan 0.000 0.541 98 W N 2.521 123.565 121.300 -0.426 0.000 2.342 98 W HA 0.015 4.675 4.660 0.000 0.000 0.297 98 W C 2.019 178.391 176.519 -0.245 0.000 1.213 98 W CA 1.568 58.712 57.345 -0.334 0.000 1.251 98 W CB -0.762 28.424 29.460 -0.458 0.000 1.136 98 W HN 0.854 nan 8.180 nan 0.000 0.526 99 G N -0.459 108.334 108.800 -0.012 0.000 2.534 99 G HA2 0.127 4.087 3.960 0.000 0.000 0.217 99 G HA3 0.127 4.087 3.960 0.000 0.000 0.217 99 G C 1.408 176.210 174.900 -0.162 0.000 1.128 99 G CA 0.570 45.607 45.100 -0.106 0.000 0.784 99 G HN 0.934 nan 8.290 nan 0.000 0.542 100 G N -0.030 108.676 108.800 -0.158 0.000 2.148 100 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 100 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 100 G C 0.803 175.812 174.900 0.181 0.000 0.981 100 G CA 0.601 45.692 45.100 -0.014 0.000 0.670 100 G HN 0.437 nan 8.290 nan 0.000 0.528 101 D N -0.872 119.572 120.400 0.074 0.000 2.333 101 D HA 0.192 4.832 4.640 0.000 0.000 0.208 101 D C 0.863 177.271 176.300 0.179 0.000 0.984 101 D CA 1.054 55.127 54.000 0.122 0.000 0.873 101 D CB 0.961 41.795 40.800 0.056 0.000 0.935 101 D HN 0.429 nan 8.370 nan 0.000 0.521 102 V N 0.328 120.328 119.914 0.143 0.000 2.709 102 V HA 0.502 4.622 4.120 0.000 0.000 0.308 102 V C -1.924 174.250 176.094 0.133 0.000 1.062 102 V CA -0.654 61.761 62.300 0.191 0.000 0.901 102 V CB 2.093 34.013 31.823 0.161 0.000 1.003 102 V HN -0.069 nan 8.190 nan 0.000 0.425 103 W N 3.311 124.647 121.300 0.060 0.000 3.022 103 W HA 0.760 5.420 4.660 0.000 0.000 0.335 103 W C 0.457 177.023 176.519 0.078 0.000 1.133 103 W CA -0.304 57.075 57.345 0.056 0.000 1.219 103 W CB 2.093 31.553 29.460 -0.000 0.000 1.409 103 W HN 0.892 nan 8.180 nan 0.000 0.507 104 G N 0.435 109.425 108.800 0.317 0.000 2.599 104 G HA2 0.444 4.404 3.960 0.000 0.000 0.264 104 G HA3 0.444 4.404 3.960 0.000 0.000 0.264 104 G C 0.725 175.818 174.900 0.321 0.000 1.200 104 G CA -0.052 45.184 45.100 0.228 0.000 0.896 104 G HN 0.750 nan 8.290 nan 0.000 0.536 105 A N -0.738 122.212 122.820 0.215 0.000 2.121 105 A HA 0.476 4.796 4.320 0.000 0.000 0.218 105 A C 1.608 179.336 177.584 0.241 0.000 1.154 105 A CA 1.595 53.758 52.037 0.209 0.000 0.679 105 A CB -0.975 18.093 19.000 0.113 0.000 0.795 105 A HN 2.606 nan 8.150 nan 0.000 0.458 106 G N -2.602 106.305 108.800 0.178 0.000 2.705 106 G HA2 0.210 4.170 3.960 0.000 0.000 0.686 106 G HA3 0.210 4.170 3.960 0.000 0.000 0.686 106 G C -0.323 174.497 174.900 -0.133 0.000 1.285 106 G CA -0.075 44.928 45.100 -0.161 0.000 0.800 106 G HN 1.220 nan 8.290 nan 0.000 0.611 107 T N 0.419 114.889 114.554 -0.140 0.000 2.952 107 T HA 0.690 5.040 4.350 0.000 0.000 0.305 107 T C 0.212 174.897 174.700 -0.025 0.000 1.064 107 T CA 0.433 62.500 62.100 -0.055 0.000 1.008 107 T CB 1.471 70.334 68.868 -0.008 0.000 1.078 107 T HN 1.018 nan 8.240 nan 0.000 0.459 108 T N 3.607 118.150 114.554 -0.018 0.000 2.832 108 T HA 0.523 4.873 4.350 0.000 0.000 0.296 108 T C -0.346 174.377 174.700 0.039 0.000 0.968 108 T CA -0.315 61.803 62.100 0.030 0.000 1.107 108 T CB 0.668 69.540 68.868 0.007 0.000 0.916 108 T HN 0.456 nan 8.240 nan 0.000 0.517 109 V N 4.278 124.255 119.914 0.106 0.000 2.409 109 V HA 0.427 4.547 4.120 0.000 0.000 0.291 109 V C 0.237 176.393 176.094 0.103 0.000 1.020 109 V CA -0.758 61.554 62.300 0.020 0.000 0.848 109 V CB 1.945 33.652 31.823 -0.193 0.000 0.990 109 V HN 0.931 nan 8.190 nan 0.000 0.430 110 T N 4.354 118.959 114.554 0.086 0.000 2.797 110 T HA 0.541 4.891 4.350 0.000 0.000 0.279 110 T C -0.320 174.465 174.700 0.142 0.000 0.991 110 T CA -0.382 61.805 62.100 0.145 0.000 0.979 110 T CB 1.677 70.654 68.868 0.182 0.000 0.943 110 T HN 0.332 nan 8.240 nan 0.000 0.444 111 V N 3.394 123.393 119.914 0.143 0.000 2.350 111 V HA 0.754 4.874 4.120 0.000 0.000 0.276 111 V C 0.091 176.250 176.094 0.108 0.000 1.028 111 V CA -0.348 62.016 62.300 0.106 0.000 0.860 111 V CB 0.998 32.870 31.823 0.081 0.000 0.990 111 V HN 0.962 nan 8.190 nan 0.000 0.453 112 S N 3.047 118.807 115.700 0.100 0.000 2.552 112 S HA 0.380 4.850 4.470 0.000 0.000 0.272 112 S C 0.365 174.939 174.600 -0.043 0.000 1.150 112 S CA 0.105 58.319 58.200 0.024 0.000 0.849 112 S CB 2.099 65.333 63.200 0.056 0.000 1.113 112 S HN 0.884 nan 8.310 nan 0.000 0.458 113 S N 1.788 117.412 115.700 -0.127 0.000 2.572 113 S HA 0.557 5.028 4.470 0.000 0.000 0.228 113 S C 0.748 175.209 174.600 -0.232 0.000 0.963 113 S CA 0.111 58.235 58.200 -0.127 0.000 0.939 113 S CB -0.031 63.114 63.200 -0.093 0.000 0.804 113 S HN 1.191 nan 8.310 nan 0.000 0.480 114 A N 1.956 124.488 122.820 -0.479 0.000 2.407 114 A HA 0.487 4.807 4.320 0.000 0.000 0.248 114 A C 0.251 177.515 177.584 -0.533 0.000 1.082 114 A CA -0.295 51.316 52.037 -0.710 0.000 0.785 114 A CB 0.320 18.481 19.000 -1.398 0.000 1.020 114 A HN 0.503 nan 8.150 nan 0.000 0.489 115 K N 0.647 120.897 120.400 -0.250 0.000 2.118 115 K HA 0.418 4.738 4.320 0.000 0.000 0.254 115 K C -0.231 176.487 176.600 0.197 0.000 0.961 115 K CA -0.506 55.785 56.287 0.008 0.000 0.876 115 K CB 1.255 33.760 32.500 0.008 0.000 1.077 115 K HN 0.691 nan 8.250 nan 0.000 0.440 116 T N 2.111 116.848 114.554 0.305 0.000 2.891 116 T HA 0.010 4.360 4.350 0.000 0.000 0.296 116 T C -0.248 174.623 174.700 0.285 0.000 1.025 116 T CA 0.507 62.823 62.100 0.360 0.000 1.149 116 T CB 0.057 69.054 68.868 0.214 0.000 1.007 116 T HN 0.470 nan 8.240 nan 0.000 0.528 117 T N 2.484 117.255 114.554 0.361 0.000 3.109 117 T HA 0.571 4.921 4.350 0.000 0.000 0.311 117 T C 0.014 174.853 174.700 0.233 0.000 1.011 117 T CA -0.749 61.497 62.100 0.243 0.000 1.026 117 T CB 1.392 70.371 68.868 0.184 0.000 1.047 117 T HN 0.791 nan 8.240 nan 0.000 0.448 118 A N 5.248 128.172 122.820 0.175 0.000 2.445 118 A HA 0.628 4.948 4.320 0.000 0.000 0.242 118 A C -2.015 175.566 177.584 -0.005 0.000 1.075 118 A CA -0.904 51.199 52.037 0.111 0.000 0.777 118 A CB -0.246 18.812 19.000 0.097 0.000 1.013 118 A HN 0.541 nan 8.150 nan 0.000 0.493 119 P HA 0.294 nan 4.420 nan 0.000 0.278 119 P C -0.565 176.662 177.300 -0.120 0.000 1.266 119 P CA -0.408 62.648 63.100 -0.073 0.000 0.807 119 P CB 1.152 32.746 31.700 -0.177 0.000 1.094 120 S N -0.181 115.414 115.700 -0.176 0.000 2.451 120 S HA 0.375 4.845 4.470 0.000 0.000 0.301 120 S C -0.238 174.010 174.600 -0.587 0.000 1.116 120 S CA -0.572 57.398 58.200 -0.384 0.000 1.093 120 S CB 0.648 63.588 63.200 -0.433 0.000 1.017 120 S HN 0.170 nan 8.310 nan 0.000 0.482 121 V N 5.037 124.624 119.914 -0.544 0.000 2.347 121 V HA 0.393 4.513 4.120 0.000 0.000 0.280 121 V C -1.333 174.529 176.094 -0.387 0.000 1.021 121 V CA -0.621 61.433 62.300 -0.409 0.000 0.847 121 V CB 0.252 31.938 31.823 -0.228 0.000 0.990 121 V HN 0.752 nan 8.190 nan 0.000 0.444 122 Y N 6.441 126.745 120.300 0.007 0.000 2.341 122 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 122 Y C -2.069 173.851 175.900 0.032 0.000 1.014 122 Y CA -3.412 54.700 58.100 0.021 0.000 1.111 122 Y CB 1.588 40.064 38.460 0.027 0.000 1.194 122 Y HN 0.413 nan 8.280 nan 0.000 0.462 123 P HA 0.238 nan 4.420 nan 0.000 0.280 123 P C -0.992 176.389 177.300 0.136 0.000 1.244 123 P CA -0.100 63.094 63.100 0.157 0.000 0.784 123 P CB 1.405 33.191 31.700 0.142 0.000 0.913 124 L N 2.919 124.214 121.223 0.120 0.000 2.294 124 L HA 0.707 5.047 4.340 0.000 0.000 0.283 124 L C 0.297 177.167 176.870 -0.000 0.000 1.015 124 L CA -0.560 54.322 54.840 0.070 0.000 0.831 124 L CB 1.494 43.605 42.059 0.086 0.000 1.217 124 L HN 0.426 nan 8.230 nan 0.000 0.420 125 A N 4.903 127.720 122.820 -0.006 0.000 2.498 125 A HA 0.922 5.242 4.320 0.000 0.000 0.298 125 A C -2.549 175.034 177.584 -0.002 0.000 1.075 125 A CA -1.225 50.781 52.037 -0.052 0.000 0.714 125 A CB 1.279 20.297 19.000 0.031 0.000 1.299 125 A HN 0.496 nan 8.150 nan 0.000 0.407 126 P HA 0.228 nan 4.420 nan 0.000 0.268 126 P C -0.130 177.208 177.300 0.062 0.000 1.208 126 P CA -0.066 63.056 63.100 0.036 0.000 0.777 126 P CB 0.290 32.025 31.700 0.059 0.000 0.875 127 V N 2.416 122.357 119.914 0.044 0.000 2.557 127 V HA -0.098 4.022 4.120 0.000 0.000 0.301 127 V C 1.259 177.387 176.094 0.056 0.000 1.026 127 V CA 0.254 62.579 62.300 0.042 0.000 1.137 127 V CB -1.281 30.559 31.823 0.028 0.000 0.917 127 V HN 1.046 nan 8.190 nan 0.000 0.484 128 C N 2.160 121.495 119.300 0.058 0.000 4.114 128 C HA -0.130 4.330 4.460 0.000 0.000 0.300 128 C C 1.420 176.459 174.990 0.082 0.000 1.423 128 C CA -0.423 58.631 59.018 0.060 0.000 2.034 128 C CB -2.892 24.873 27.740 0.041 0.000 1.299 128 C HN 2.404 nan 8.230 nan 0.000 0.727 129 G N 0.260 109.137 108.800 0.129 0.000 2.441 129 G HA2 -0.146 3.814 3.960 0.000 0.000 0.298 129 G HA3 -0.146 3.814 3.960 0.000 0.000 0.298 129 G C -0.394 174.596 174.900 0.151 0.000 0.949 129 G CA 0.770 45.987 45.100 0.196 0.000 1.072 129 G HN 0.950 nan 8.290 nan 0.000 0.512 130 D N 0.415 120.887 120.400 0.120 0.000 2.339 130 D HA 0.467 5.107 4.640 0.000 0.000 0.241 130 D C 0.642 177.005 176.300 0.105 0.000 1.183 130 D CA 0.338 54.391 54.000 0.088 0.000 0.859 130 D CB 0.852 41.687 40.800 0.059 0.000 1.067 130 D HN 0.071 nan 8.370 nan 0.000 0.484 131 T N 1.685 116.301 114.554 0.103 0.000 2.845 131 T HA 0.374 4.724 4.350 0.000 0.000 0.288 131 T C 0.852 175.590 174.700 0.063 0.000 0.980 131 T CA -0.411 61.752 62.100 0.105 0.000 1.071 131 T CB 1.618 70.555 68.868 0.114 0.000 0.941 131 T HN 0.260 nan 8.240 nan 0.000 0.487 132 T N 1.785 116.371 114.554 0.053 0.000 3.330 132 T HA 0.379 4.729 4.350 0.000 0.000 0.185 132 T C 1.448 176.166 174.700 0.030 0.000 0.874 132 T CA 0.211 62.332 62.100 0.036 0.000 1.268 132 T CB -0.698 68.188 68.868 0.029 0.000 1.866 132 T HN 0.689 nan 8.240 nan 0.000 0.395 133 G N 1.058 109.873 108.800 0.026 0.000 2.443 133 G HA2 0.114 4.074 3.960 0.000 0.000 0.286 133 G HA3 0.114 4.074 3.960 0.000 0.000 0.286 133 G C 1.064 175.979 174.900 0.024 0.000 1.393 133 G CA 0.202 45.314 45.100 0.021 0.000 1.080 133 G HN 0.405 nan 8.290 nan 0.000 0.566 134 S N -0.841 114.870 115.700 0.019 0.000 2.481 134 S HA 0.090 4.560 4.470 0.000 0.000 0.231 134 S C 1.266 175.879 174.600 0.022 0.000 0.996 134 S CA 0.917 59.128 58.200 0.018 0.000 0.942 134 S CB -0.214 62.994 63.200 0.013 0.000 0.768 134 S HN 0.926 nan 8.310 nan 0.000 0.520 135 S N -0.246 115.466 115.700 0.021 0.000 2.671 135 S HA 0.796 5.266 4.470 0.000 0.000 0.299 135 S C -0.933 173.680 174.600 0.021 0.000 1.116 135 S CA -0.765 57.446 58.200 0.018 0.000 0.912 135 S CB 2.036 65.237 63.200 0.002 0.000 1.130 135 S HN 0.071 nan 8.310 nan 0.000 0.501 136 V N 1.372 121.292 119.914 0.010 0.000 2.888 136 V HA 0.817 4.937 4.120 0.000 0.000 0.309 136 V C -0.799 175.243 176.094 -0.088 0.000 1.114 136 V CA 0.130 62.425 62.300 -0.008 0.000 0.940 136 V CB 2.078 33.937 31.823 0.060 0.000 1.021 136 V HN 1.431 nan 8.190 nan 0.000 0.426 137 T N 5.536 120.024 114.554 -0.111 0.000 2.823 137 T HA 0.794 5.144 4.350 0.000 0.000 0.279 137 T C -0.964 173.594 174.700 -0.237 0.000 0.998 137 T CA -0.691 61.311 62.100 -0.162 0.000 0.994 137 T CB 1.446 70.267 68.868 -0.079 0.000 0.960 137 T HN 0.508 nan 8.240 nan 0.000 0.448 138 L N 1.592 122.608 121.223 -0.345 0.000 2.235 138 L HA 0.998 5.338 4.340 0.000 0.000 0.260 138 L C 0.780 177.536 176.870 -0.191 0.000 1.025 138 L CA -0.570 54.053 54.840 -0.362 0.000 0.836 138 L CB 1.427 43.129 42.059 -0.595 0.000 1.395 138 L HN 1.139 nan 8.230 nan 0.000 0.443 139 G N -1.228 107.580 108.800 0.014 0.000 2.687 139 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 139 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 139 G C -2.097 173.062 174.900 0.431 0.000 1.420 139 G CA -0.342 44.915 45.100 0.262 0.000 0.796 139 G HN 0.606 nan 8.290 nan 0.000 0.485 140 c N 0.280 119.105 118.600 0.374 0.000 2.607 140 c HA 0.672 5.242 4.570 0.000 0.000 0.350 140 c C -1.136 173.033 174.090 0.132 0.000 1.101 140 c CA -0.706 55.727 56.329 0.173 0.000 1.282 140 c CB 0.270 42.724 42.510 -0.093 0.000 1.825 140 c HN 0.833 nan 8.230 nan 0.000 0.460 141 L N 7.143 128.444 121.223 0.130 0.000 2.280 141 L HA 0.708 5.048 4.340 0.000 0.000 0.287 141 L C -0.629 176.286 176.870 0.075 0.000 1.023 141 L CA 0.118 55.044 54.840 0.143 0.000 0.819 141 L CB 1.445 43.635 42.059 0.218 0.000 1.212 141 L HN 0.497 nan 8.230 nan 0.000 0.420 142 V N 5.893 125.846 119.914 0.064 0.000 2.304 142 V HA 0.410 4.530 4.120 0.000 0.000 0.269 142 V C 0.106 176.291 176.094 0.153 0.000 1.036 142 V CA -0.601 61.708 62.300 0.015 0.000 0.840 142 V CB 0.687 32.485 31.823 -0.042 0.000 1.036 142 V HN 0.744 nan 8.190 nan 0.000 0.466 143 K N 3.230 123.676 120.400 0.077 0.000 2.221 143 K HA 0.631 4.951 4.320 0.000 0.000 0.258 143 K C 0.733 177.408 176.600 0.124 0.000 0.944 143 K CA 0.124 56.494 56.287 0.138 0.000 0.823 143 K CB 1.579 34.193 32.500 0.191 0.000 1.113 143 K HN 0.870 nan 8.250 nan 0.000 0.431 144 G N 3.417 112.272 108.800 0.092 0.000 2.298 144 G HA2 -0.270 3.690 3.960 0.000 0.000 0.287 144 G HA3 -0.270 3.690 3.960 0.000 0.000 0.287 144 G C -0.762 174.191 174.900 0.089 0.000 1.075 144 G CA 0.909 46.036 45.100 0.045 0.000 0.960 144 G HN 0.638 nan 8.290 nan 0.000 0.502 145 Y N -2.063 118.255 120.300 0.031 0.000 2.567 145 Y HA 0.890 5.440 4.550 0.000 0.000 0.333 145 Y C -0.423 175.627 175.900 0.249 0.000 1.106 145 Y CA -3.157 54.923 58.100 -0.033 0.000 1.157 145 Y CB 1.535 39.766 38.460 -0.382 0.000 1.277 145 Y HN 0.478 nan 8.280 nan 0.000 0.490 146 F N 3.069 123.168 119.950 0.248 0.000 2.654 146 F HA 0.589 5.116 4.527 0.000 0.000 0.314 146 F C -3.069 172.979 175.800 0.414 0.000 1.116 146 F CA -1.901 56.294 58.000 0.325 0.000 1.017 146 F CB 2.256 41.361 39.000 0.176 0.000 1.285 146 F HN 0.460 nan 8.300 nan 0.000 0.448 147 P HA 0.298 nan 4.420 nan 0.000 0.310 147 P C -1.064 176.149 177.300 -0.145 0.000 1.309 147 P CA -0.305 62.265 63.100 -0.884 0.000 0.769 147 P CB 1.374 32.442 31.700 -1.053 0.000 1.327 148 E N 0.093 120.059 120.200 -0.389 0.000 2.392 148 E HA 0.240 4.590 4.350 0.000 0.000 0.256 148 E C -1.702 174.838 176.600 -0.099 0.000 1.145 148 E CA -1.108 55.181 56.400 -0.186 0.000 0.929 148 E CB -0.190 29.245 29.700 -0.441 0.000 0.998 148 E HN 0.463 nan 8.360 nan 0.000 0.442 149 P HA 0.336 nan 4.420 nan 0.000 0.310 149 P C -1.203 176.097 177.300 0.000 0.000 1.292 149 P CA -0.561 62.536 63.100 -0.005 0.000 0.861 149 P CB 1.287 32.956 31.700 -0.052 0.000 1.337 150 V N -3.806 116.036 119.914 -0.119 0.000 3.001 150 V HA 0.853 4.973 4.120 0.000 0.000 0.314 150 V C -0.413 175.593 176.094 -0.147 0.000 1.099 150 V CA -0.775 61.398 62.300 -0.211 0.000 0.989 150 V CB 1.205 32.704 31.823 -0.541 0.000 1.040 150 V HN 0.777 nan 8.190 nan 0.000 0.434 151 T N 1.462 115.935 114.554 -0.136 0.000 2.792 151 T HA 0.754 5.104 4.350 0.000 0.000 0.280 151 T C -0.820 173.794 174.700 -0.143 0.000 0.990 151 T CA -0.437 61.596 62.100 -0.111 0.000 0.960 151 T CB 1.422 70.238 68.868 -0.086 0.000 0.939 151 T HN 1.026 nan 8.240 nan 0.000 0.439 152 L N 3.693 124.830 121.223 -0.144 0.000 2.362 152 L HA 0.799 5.139 4.340 0.000 0.000 0.275 152 L C -0.277 176.470 176.870 -0.206 0.000 0.998 152 L CA -0.307 54.405 54.840 -0.213 0.000 0.820 152 L CB 1.954 43.877 42.059 -0.227 0.000 1.270 152 L HN 1.129 nan 8.230 nan 0.000 0.415 153 T N -0.789 113.598 114.554 -0.278 0.000 2.883 153 T HA 0.568 4.918 4.350 0.000 0.000 0.296 153 T C -1.392 173.113 174.700 -0.326 0.000 1.117 153 T CA -0.649 61.339 62.100 -0.186 0.000 1.006 153 T CB 1.266 70.087 68.868 -0.078 0.000 1.191 153 T HN 0.533 nan 8.240 nan 0.000 0.508 154 W N 0.916 122.206 121.300 -0.018 0.000 2.532 154 W HA 0.553 5.213 4.660 0.000 0.000 0.321 154 W C -0.079 176.438 176.519 -0.004 0.000 1.037 154 W CA -0.396 56.942 57.345 -0.012 0.000 1.220 154 W CB 1.039 30.487 29.460 -0.019 0.000 1.361 154 W HN 0.806 nan 8.180 nan 0.000 0.468 155 N N 2.045 120.883 118.700 0.231 0.000 2.714 155 N HA -0.237 4.503 4.740 0.000 0.000 0.253 155 N C 0.257 175.819 175.510 0.087 0.000 1.024 155 N CA 1.600 54.737 53.050 0.145 0.000 0.726 155 N CB -1.628 36.949 38.487 0.151 0.000 0.908 155 N HN 0.532 nan 8.380 nan 0.000 0.542 156 S N -2.757 112.972 115.700 0.049 0.000 3.473 156 S HA -0.183 4.287 4.470 0.000 0.000 0.339 156 S C 1.473 176.090 174.600 0.028 0.000 1.148 156 S CA 1.965 60.177 58.200 0.021 0.000 0.969 156 S CB -1.463 61.747 63.200 0.017 0.000 0.936 156 S HN 1.586 nan 8.310 nan 0.000 0.530 157 G N -0.782 108.049 108.800 0.053 0.000 2.259 157 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 157 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 157 G C 0.742 175.676 174.900 0.058 0.000 1.001 157 G CA 0.439 45.569 45.100 0.050 0.000 0.627 157 G HN 0.841 nan 8.290 nan 0.000 0.501 158 S N -0.492 115.245 115.700 0.061 0.000 2.547 158 S HA 0.226 4.696 4.470 0.000 0.000 0.235 158 S C 0.491 175.125 174.600 0.057 0.000 0.980 158 S CA 1.072 59.303 58.200 0.052 0.000 0.941 158 S CB 0.083 63.312 63.200 0.050 0.000 0.763 158 S HN 0.623 nan 8.310 nan 0.000 0.532 159 L N 1.696 122.971 121.223 0.086 0.000 2.388 159 L HA 0.425 4.765 4.340 0.000 0.000 0.267 159 L C 0.557 177.473 176.870 0.077 0.000 0.995 159 L CA -0.016 54.864 54.840 0.067 0.000 0.864 159 L CB 1.091 43.202 42.059 0.087 0.000 1.216 159 L HN 0.022 nan 8.230 nan 0.000 0.430 160 S N -0.140 115.576 115.700 0.027 0.000 2.589 160 S HA 0.300 4.770 4.470 0.000 0.000 0.235 160 S C 0.676 175.258 174.600 -0.031 0.000 1.051 160 S CA -0.235 57.977 58.200 0.020 0.000 0.978 160 S CB 0.167 63.377 63.200 0.017 0.000 0.929 160 S HN 0.450 nan 8.310 nan 0.000 0.523 161 S N 1.177 116.845 115.700 -0.053 0.000 2.610 161 S HA 0.587 5.057 4.470 0.000 0.000 0.273 161 S C 1.074 175.593 174.600 -0.135 0.000 1.274 161 S CA 0.123 58.273 58.200 -0.083 0.000 1.023 161 S CB 0.767 63.930 63.200 -0.063 0.000 0.962 161 S HN 1.140 nan 8.310 nan 0.000 0.523 162 G N 0.593 109.293 108.800 -0.167 0.000 2.249 162 G HA2 -0.204 3.756 3.960 0.000 0.000 0.273 162 G HA3 -0.204 3.756 3.960 0.000 0.000 0.273 162 G C -0.127 174.594 174.900 -0.298 0.000 1.036 162 G CA 0.170 45.138 45.100 -0.220 0.000 0.824 162 G HN 0.623 nan 8.290 nan 0.000 0.504 163 V N 1.255 120.983 119.914 -0.310 0.000 2.483 163 V HA 0.621 4.741 4.120 0.000 0.000 0.295 163 V C -0.089 175.793 176.094 -0.354 0.000 1.035 163 V CA -0.956 61.200 62.300 -0.240 0.000 0.896 163 V CB 1.832 33.628 31.823 -0.045 0.000 0.986 163 V HN 0.378 nan 8.190 nan 0.000 0.447 164 H N 1.985 121.031 119.070 -0.040 0.000 2.970 164 H HA 0.404 4.961 4.556 0.000 0.000 0.315 164 H C -0.630 174.561 175.328 -0.227 0.000 0.992 164 H CA -0.356 55.557 56.048 -0.224 0.000 1.363 164 H CB 1.953 31.543 29.762 -0.287 0.000 1.532 164 H HN 0.552 nan 8.280 nan 0.000 0.514 165 T N 5.019 119.498 114.554 -0.125 0.000 2.758 165 T HA 0.341 4.691 4.350 0.000 0.000 0.285 165 T C 0.173 174.782 174.700 -0.151 0.000 0.981 165 T CA -0.478 61.623 62.100 0.002 0.000 0.965 165 T CB 0.210 69.112 68.868 0.057 0.000 0.927 165 T HN 0.148 nan 8.240 nan 0.000 0.448 166 F N 3.265 123.282 119.950 0.112 0.000 2.377 166 F HA 0.456 4.983 4.527 0.000 0.000 0.328 166 F C -1.774 174.075 175.800 0.083 0.000 1.094 166 F CA -2.634 55.419 58.000 0.088 0.000 1.093 166 F CB -0.075 38.972 39.000 0.078 0.000 1.214 166 F HN 0.321 nan 8.300 nan 0.000 0.518 167 P HA 0.164 nan 4.420 nan 0.000 0.266 167 P C -0.935 176.483 177.300 0.198 0.000 1.195 167 P CA -0.223 62.980 63.100 0.172 0.000 0.768 167 P CB 0.440 32.227 31.700 0.145 0.000 0.838 168 A N 2.734 125.662 122.820 0.180 0.000 2.407 168 A HA 0.481 4.801 4.320 0.000 0.000 0.248 168 A C 0.161 177.877 177.584 0.220 0.000 1.082 168 A CA -0.219 51.950 52.037 0.219 0.000 0.785 168 A CB -0.045 19.099 19.000 0.239 0.000 1.020 168 A HN 0.469 nan 8.150 nan 0.000 0.489 169 V N 0.693 120.723 119.914 0.193 0.000 2.815 169 V HA 0.721 4.842 4.120 0.000 0.000 0.314 169 V C -0.315 175.823 176.094 0.073 0.000 1.064 169 V CA -1.134 61.249 62.300 0.138 0.000 0.952 169 V CB 1.426 33.294 31.823 0.076 0.000 1.020 169 V HN 0.860 nan 8.190 nan 0.000 0.439 170 L N 3.160 124.373 121.223 -0.017 0.000 2.313 170 L HA 0.488 4.828 4.340 0.000 0.000 0.282 170 L C 0.031 176.811 176.870 -0.148 0.000 1.092 170 L CA 0.683 55.388 54.840 -0.226 0.000 0.831 170 L CB 0.691 42.616 42.059 -0.224 0.000 1.159 170 L HN 1.018 nan 8.230 nan 0.000 0.442 171 Q N 3.624 123.318 119.800 -0.177 0.000 2.303 171 Q HA 0.292 4.632 4.340 0.000 0.000 0.267 171 Q C -0.039 175.890 176.000 -0.118 0.000 1.011 171 Q CA -0.211 55.529 55.803 -0.106 0.000 0.740 171 Q CB 1.130 29.833 28.738 -0.059 0.000 1.250 171 Q HN 0.788 nan 8.270 nan 0.000 0.458 172 S N 4.454 120.093 115.700 -0.102 0.000 3.706 172 S HA -0.178 4.293 4.470 0.000 0.000 0.363 172 S C -0.043 174.477 174.600 -0.135 0.000 0.999 172 S CA 1.236 59.378 58.200 -0.096 0.000 1.143 172 S CB -1.172 61.987 63.200 -0.068 0.000 0.902 172 S HN 1.071 nan 8.310 nan 0.000 0.476 173 D N -2.057 118.238 120.400 -0.175 0.000 2.653 173 D HA -0.198 4.442 4.640 0.000 0.000 0.184 173 D C 0.199 176.319 176.300 -0.299 0.000 0.993 173 D CA 1.982 55.844 54.000 -0.231 0.000 1.027 173 D CB -1.102 39.568 40.800 -0.216 0.000 1.089 173 D HN 0.687 nan 8.370 nan 0.000 0.447 174 L N -0.566 120.496 121.223 -0.268 0.000 2.286 174 L HA 0.536 4.876 4.340 0.000 0.000 0.265 174 L C 0.174 176.778 176.870 -0.444 0.000 1.012 174 L CA -1.109 53.577 54.840 -0.257 0.000 0.818 174 L CB 0.840 42.834 42.059 -0.109 0.000 1.337 174 L HN -0.220 nan 8.230 nan 0.000 0.438 175 Y N -0.661 119.428 120.300 -0.352 0.000 2.335 175 Y HA 0.496 5.046 4.550 0.000 0.000 0.323 175 Y C 0.221 175.834 175.900 -0.477 0.000 1.224 175 Y CA -0.328 57.455 58.100 -0.529 0.000 1.241 175 Y CB 1.757 39.658 38.460 -0.932 0.000 1.235 175 Y HN 0.364 nan 8.280 nan 0.000 0.492 176 T N 3.849 118.398 114.554 -0.010 0.000 2.971 176 T HA 0.553 4.903 4.350 0.000 0.000 0.304 176 T C -1.559 173.271 174.700 0.217 0.000 1.038 176 T CA -0.680 61.499 62.100 0.131 0.000 1.007 176 T CB 1.090 70.005 68.868 0.078 0.000 1.055 176 T HN 0.589 nan 8.240 nan 0.000 0.451 177 L N 2.497 123.891 121.223 0.285 0.000 2.393 177 L HA 0.928 5.268 4.340 0.000 0.000 0.260 177 L C -0.836 176.148 176.870 0.191 0.000 1.002 177 L CA -0.460 54.528 54.840 0.246 0.000 0.818 177 L CB 2.094 44.320 42.059 0.279 0.000 1.369 177 L HN 0.784 nan 8.230 nan 0.000 0.412 178 S N 1.566 117.395 115.700 0.216 0.000 2.599 178 S HA 0.820 5.290 4.470 0.000 0.000 0.287 178 S C -0.916 173.908 174.600 0.374 0.000 1.105 178 S CA -0.630 57.701 58.200 0.218 0.000 0.899 178 S CB 1.822 65.091 63.200 0.115 0.000 1.100 178 S HN 0.772 nan 8.310 nan 0.000 0.482 179 S N 0.843 116.765 115.700 0.370 0.000 2.548 179 S HA 0.730 5.200 4.470 0.000 0.000 0.276 179 S C -0.875 174.053 174.600 0.547 0.000 1.129 179 S CA -0.429 58.060 58.200 0.482 0.000 0.931 179 S CB 1.263 64.697 63.200 0.390 0.000 1.068 179 S HN 1.444 nan 8.310 nan 0.000 0.480 180 S N 2.738 118.718 115.700 0.467 0.000 2.537 180 S HA 0.858 5.328 4.470 0.000 0.000 0.301 180 S C -0.816 173.768 174.600 -0.026 0.000 1.092 180 S CA -0.724 57.620 58.200 0.240 0.000 1.048 180 S CB 1.588 64.955 63.200 0.279 0.000 1.053 180 S HN 1.121 nan 8.310 nan 0.000 0.501 181 V N 2.017 121.709 119.914 -0.370 0.000 2.686 181 V HA 0.703 4.823 4.120 0.000 0.000 0.306 181 V C -1.049 174.799 176.094 -0.410 0.000 1.065 181 V CA -0.104 61.836 62.300 -0.599 0.000 0.894 181 V CB 2.153 33.141 31.823 -1.391 0.000 1.004 181 V HN 1.138 nan 8.190 nan 0.000 0.424 182 T N 6.362 120.750 114.554 -0.277 0.000 2.807 182 T HA 0.747 5.097 4.350 0.000 0.000 0.279 182 T C -0.499 174.106 174.700 -0.158 0.000 0.993 182 T CA -0.325 61.667 62.100 -0.180 0.000 0.970 182 T CB 1.399 70.210 68.868 -0.094 0.000 0.950 182 T HN 1.137 nan 8.240 nan 0.000 0.441 183 V N 0.086 119.928 119.914 -0.120 0.000 3.130 183 V HA 0.858 4.978 4.120 0.000 0.000 0.310 183 V C 0.330 176.416 176.094 -0.013 0.000 1.158 183 V CA -1.349 60.912 62.300 -0.065 0.000 1.029 183 V CB 1.314 33.105 31.823 -0.053 0.000 1.057 183 V HN 0.922 nan 8.190 nan 0.000 0.436 184 T N -0.646 113.912 114.554 0.006 0.000 2.856 184 T HA 0.188 4.538 4.350 0.000 0.000 0.306 184 T C 1.107 175.840 174.700 0.054 0.000 1.062 184 T CA 0.527 62.640 62.100 0.022 0.000 1.083 184 T CB 0.850 69.729 68.868 0.018 0.000 0.984 184 T HN 0.895 nan 8.240 nan 0.000 0.542 185 S N 1.122 116.855 115.700 0.055 0.000 2.447 185 S HA -0.081 4.389 4.470 0.000 0.000 0.233 185 S C 2.219 176.858 174.600 0.065 0.000 1.006 185 S CA 0.922 59.170 58.200 0.079 0.000 0.957 185 S CB -0.496 62.740 63.200 0.059 0.000 0.773 185 S HN 0.951 nan 8.310 nan 0.000 0.507 186 S N 0.641 116.366 115.700 0.043 0.000 2.561 186 S HA 0.018 4.488 4.470 0.000 0.000 0.225 186 S C 1.489 176.109 174.600 0.033 0.000 0.977 186 S CA 0.659 58.874 58.200 0.025 0.000 0.926 186 S CB -0.420 62.790 63.200 0.016 0.000 0.769 186 S HN 0.411 nan 8.310 nan 0.000 0.533 187 T N -0.059 114.535 114.554 0.066 0.000 2.983 187 T HA 0.158 4.508 4.350 0.000 0.000 0.250 187 T C -0.156 174.633 174.700 0.149 0.000 1.037 187 T CA 0.355 62.508 62.100 0.088 0.000 1.142 187 T CB -0.067 68.853 68.868 0.087 0.000 0.876 187 T HN 0.628 nan 8.240 nan 0.000 0.455 188 W N 3.041 124.330 121.300 -0.018 0.000 2.736 188 W HA 0.453 5.113 4.660 0.000 0.000 0.335 188 W C -2.300 174.215 176.519 -0.006 0.000 1.059 188 W CA -2.304 55.034 57.345 -0.012 0.000 1.226 188 W CB 1.647 31.094 29.460 -0.023 0.000 1.416 188 W HN -0.186 nan 8.180 nan 0.000 0.505 189 P HA 0.024 nan 4.420 nan 0.000 0.257 189 P C 0.817 177.781 177.300 -0.561 0.000 1.325 189 P CA 0.523 62.748 63.100 -1.458 0.000 0.850 189 P CB 0.559 31.263 31.700 -1.661 0.000 1.324 190 S N -0.186 115.344 115.700 -0.282 0.000 2.372 190 S HA -0.188 4.282 4.470 0.000 0.000 0.227 190 S C 1.150 175.697 174.600 -0.088 0.000 1.044 190 S CA 1.167 59.282 58.200 -0.141 0.000 1.050 190 S CB -0.399 62.759 63.200 -0.069 0.000 0.901 190 S HN 0.421 nan 8.310 nan 0.000 0.447 191 Q N 0.866 120.646 119.800 -0.033 0.000 2.274 191 Q HA 0.426 4.766 4.340 0.000 0.000 0.260 191 Q C -0.587 175.476 176.000 0.104 0.000 0.974 191 Q CA -0.356 55.470 55.803 0.037 0.000 0.876 191 Q CB 1.479 30.260 28.738 0.071 0.000 1.297 191 Q HN 0.229 nan 8.270 nan 0.000 0.446 192 S N 3.308 119.073 115.700 0.109 0.000 2.562 192 S HA 0.351 4.821 4.470 0.000 0.000 0.281 192 S C -0.316 174.431 174.600 0.246 0.000 1.333 192 S CA -0.248 58.057 58.200 0.176 0.000 1.052 192 S CB 0.172 63.443 63.200 0.119 0.000 0.884 192 S HN 0.532 nan 8.310 nan 0.000 0.506 193 I N 3.742 124.510 120.570 0.331 0.000 2.478 193 I HA 0.297 4.468 4.170 0.000 0.000 0.287 193 I C -0.525 175.772 176.117 0.300 0.000 1.042 193 I CA -0.396 61.074 61.300 0.284 0.000 1.067 193 I CB 2.318 40.425 38.000 0.180 0.000 1.233 193 I HN 0.532 nan 8.210 nan 0.000 0.431 194 T N 4.342 119.075 114.554 0.297 0.000 2.876 194 T HA 0.225 4.575 4.350 0.000 0.000 0.289 194 T C -0.867 173.921 174.700 0.146 0.000 1.014 194 T CA -0.378 61.851 62.100 0.215 0.000 0.986 194 T CB 1.880 70.819 68.868 0.118 0.000 1.021 194 T HN 0.622 nan 8.240 nan 0.000 0.458 195 c N 4.281 122.832 118.600 -0.082 0.000 2.285 195 c HA 0.579 5.149 4.570 0.000 0.000 0.335 195 c C -0.237 173.658 174.090 -0.324 0.000 1.267 195 c CA -0.763 55.251 56.329 -0.526 0.000 1.762 195 c CB -1.668 40.457 42.510 -0.642 0.000 2.365 195 c HN 0.929 nan 8.230 nan 0.000 0.527 196 N N 4.112 122.608 118.700 -0.340 0.000 2.417 196 N HA 0.605 5.345 4.740 0.000 0.000 0.274 196 N C -1.317 174.052 175.510 -0.234 0.000 0.987 196 N CA -0.538 52.385 53.050 -0.212 0.000 0.912 196 N CB 1.791 40.194 38.487 -0.139 0.000 1.177 196 N HN 0.443 nan 8.380 nan 0.000 0.490 197 V N 1.057 120.855 119.914 -0.195 0.000 2.487 197 V HA 0.813 4.933 4.120 0.000 0.000 0.298 197 V C -0.426 175.583 176.094 -0.142 0.000 1.028 197 V CA -0.811 61.373 62.300 -0.194 0.000 0.860 197 V CB 1.419 33.107 31.823 -0.224 0.000 0.991 197 V HN 0.800 nan 8.190 nan 0.000 0.427 198 A N 3.065 125.809 122.820 -0.127 0.000 2.342 198 A HA 0.737 5.057 4.320 0.000 0.000 0.323 198 A C -0.681 176.874 177.584 -0.048 0.000 1.125 198 A CA -0.483 51.506 52.037 -0.080 0.000 0.785 198 A CB 0.871 19.826 19.000 -0.075 0.000 1.221 198 A HN 0.995 nan 8.150 nan 0.000 0.463 199 H N 4.270 123.253 119.070 -0.145 0.000 2.854 199 H HA 0.273 4.829 4.556 0.000 0.000 0.275 199 H C -2.344 172.933 175.328 -0.086 0.000 1.198 199 H CA -1.837 54.124 56.048 -0.145 0.000 1.489 199 H CB 1.639 31.311 29.762 -0.150 0.000 1.519 199 H HN 0.380 nan 8.280 nan 0.000 0.503 200 P HA -0.200 nan 4.420 nan 0.000 0.216 200 P C 1.453 178.583 177.300 -0.284 0.000 1.157 200 P CA 2.189 65.162 63.100 -0.211 0.000 0.880 200 P CB 0.186 31.788 31.700 -0.163 0.000 0.791 201 A N -0.271 122.267 122.820 -0.471 0.000 1.986 201 A HA -0.190 4.130 4.320 0.000 0.000 0.220 201 A C 2.094 179.523 177.584 -0.259 0.000 1.171 201 A CA 2.348 54.163 52.037 -0.370 0.000 0.640 201 A CB -1.392 17.366 19.000 -0.403 0.000 0.811 201 A HN 0.379 nan 8.150 nan 0.000 0.451 202 S N -2.245 113.271 115.700 -0.307 0.000 2.568 202 S HA 0.315 4.785 4.470 0.000 0.000 0.232 202 S C 0.460 175.053 174.600 -0.012 0.000 0.975 202 S CA 0.682 58.869 58.200 -0.022 0.000 0.949 202 S CB -0.334 63.003 63.200 0.228 0.000 0.829 202 S HN 0.766 nan 8.310 nan 0.000 0.479 203 S N 1.422 117.082 115.700 -0.066 0.000 3.631 203 S HA -0.128 4.342 4.470 0.000 0.000 0.366 203 S C 0.278 174.869 174.600 -0.015 0.000 0.993 203 S CA 0.971 59.146 58.200 -0.041 0.000 1.167 203 S CB -2.515 60.670 63.200 -0.026 0.000 0.909 203 S HN 1.190 nan 8.310 nan 0.000 0.478 204 T N -1.698 112.854 114.554 -0.002 0.000 2.893 204 T HA 0.761 5.111 4.350 0.000 0.000 0.291 204 T C -0.950 173.744 174.700 -0.010 0.000 1.028 204 T CA -0.923 61.183 62.100 0.010 0.000 0.995 204 T CB 2.629 71.523 68.868 0.043 0.000 1.051 204 T HN 0.348 nan 8.240 nan 0.000 0.470 205 K N 1.645 122.029 120.400 -0.026 0.000 2.553 205 K HA 0.610 4.930 4.320 0.000 0.000 0.250 205 K C -1.519 175.051 176.600 -0.049 0.000 0.953 205 K CA -0.865 55.395 56.287 -0.045 0.000 0.800 205 K CB 2.071 34.544 32.500 -0.044 0.000 1.243 205 K HN 0.817 nan 8.250 nan 0.000 0.435 206 V N -0.319 119.553 119.914 -0.070 0.000 2.841 206 V HA 0.630 4.750 4.120 0.000 0.000 0.310 206 V C -1.275 174.770 176.094 -0.081 0.000 1.090 206 V CA -0.853 61.407 62.300 -0.068 0.000 0.930 206 V CB 1.990 33.766 31.823 -0.077 0.000 1.014 206 V HN 0.692 nan 8.190 nan 0.000 0.425 207 D N 2.298 122.663 120.400 -0.057 0.000 2.256 207 D HA 0.647 5.287 4.640 0.000 0.000 0.246 207 D C -0.831 175.448 176.300 -0.035 0.000 1.042 207 D CA -0.350 53.618 54.000 -0.053 0.000 0.841 207 D CB 2.416 43.201 40.800 -0.025 0.000 1.223 207 D HN 0.609 nan 8.370 nan 0.000 0.470 208 K N 1.361 121.738 120.400 -0.038 0.000 2.579 208 K HA 0.209 4.529 4.320 0.000 0.000 0.250 208 K C -0.636 175.998 176.600 0.056 0.000 0.952 208 K CA -0.642 55.648 56.287 0.005 0.000 0.857 208 K CB 1.467 33.959 32.500 -0.014 0.000 1.123 208 K HN 0.148 nan 8.250 nan 0.000 0.433 209 K N 4.883 125.336 120.400 0.089 0.000 2.270 209 K HA 0.241 4.561 4.320 0.000 0.000 0.276 209 K C -0.030 176.676 176.600 0.178 0.000 1.023 209 K CA -0.498 55.874 56.287 0.143 0.000 0.955 209 K CB 0.527 33.104 32.500 0.129 0.000 0.975 209 K HN 0.429 nan 8.250 nan 0.000 0.471 210 I N 0.000 120.713 120.570 0.239 0.000 2.984 210 I HA 0.000 4.170 4.170 0.000 0.000 0.288 210 I CA 0.000 61.440 61.300 0.234 0.000 1.566 210 I CB 0.000 38.063 38.000 0.106 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494