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 3f58_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQQSGPD LVKPSQSLSL TcTVTGYSIT SGYSHWIRQF PGNKLEWMGY DATA SEQUENCE IHYSAGTNYN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAREEAMPM DATA SEQUENCE DCWGQGTTVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXVPRDC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.813 40.800 0.023 0.000 0.688 2 V N -0.002 119.932 119.914 0.034 0.000 2.555 2 V HA 0.460 4.581 4.120 0.001 0.000 0.286 2 V C -0.559 175.542 176.094 0.011 0.000 1.044 2 V CA 0.663 62.975 62.300 0.021 0.000 1.026 2 V CB 0.518 32.299 31.823 -0.069 0.000 0.981 2 V HN 0.666 nan 8.190 nan 0.000 0.480 3 Q N 5.045 124.860 119.800 0.025 0.000 2.281 3 Q HA 0.499 4.839 4.340 0.001 0.000 0.263 3 Q C -2.229 173.788 176.000 0.027 0.000 0.989 3 Q CA -0.769 55.050 55.803 0.025 0.000 0.852 3 Q CB 1.905 30.659 28.738 0.027 0.000 1.337 3 Q HN 0.732 nan 8.270 nan 0.000 0.418 4 L N 2.844 124.082 121.223 0.025 0.000 2.317 4 L HA 0.564 4.905 4.340 0.001 0.000 0.281 4 L C -0.629 176.241 176.870 -0.000 0.000 1.024 4 L CA -0.103 54.742 54.840 0.008 0.000 0.810 4 L CB 1.872 43.931 42.059 0.001 0.000 1.240 4 L HN 0.642 nan 8.230 nan 0.000 0.427 5 Q N 1.689 121.469 119.800 -0.034 0.000 2.263 5 Q HA 0.478 4.818 4.340 0.001 0.000 0.266 5 Q C -1.494 174.482 176.000 -0.040 0.000 1.002 5 Q CA -0.733 55.057 55.803 -0.021 0.000 0.790 5 Q CB 1.705 30.440 28.738 -0.005 0.000 1.272 5 Q HN 0.546 nan 8.270 nan 0.000 0.435 6 Q N 0.964 120.758 119.800 -0.009 0.000 2.260 6 Q HA 0.668 5.009 4.340 0.001 0.000 0.242 6 Q C -1.006 175.010 176.000 0.028 0.000 0.932 6 Q CA -0.103 55.725 55.803 0.042 0.000 0.891 6 Q CB 1.864 30.668 28.738 0.110 0.000 1.222 6 Q HN 0.651 nan 8.270 nan 0.000 0.453 7 S N -0.888 114.833 115.700 0.035 0.000 2.547 7 S HA 0.950 5.421 4.470 0.001 0.000 0.270 7 S C -0.448 174.144 174.600 -0.015 0.000 1.150 7 S CA -0.403 57.799 58.200 0.004 0.000 0.850 7 S CB 1.895 65.097 63.200 0.005 0.000 1.118 7 S HN 1.043 nan 8.310 nan 0.000 0.461 8 G N 0.744 109.519 108.800 -0.041 0.000 2.359 8 G HA2 0.459 4.420 3.960 0.001 0.000 0.293 8 G HA3 0.459 4.420 3.960 0.001 0.000 0.293 8 G C -3.408 171.445 174.900 -0.079 0.000 1.300 8 G CA -0.566 44.492 45.100 -0.070 0.000 0.888 8 G HN 0.778 nan 8.290 nan 0.000 0.541 9 P HA 0.304 nan 4.420 nan 0.000 0.269 9 P C -0.429 176.821 177.300 -0.084 0.000 1.209 9 P CA 0.218 63.270 63.100 -0.081 0.000 0.776 9 P CB 1.256 32.909 31.700 -0.079 0.000 0.876 10 D N 0.264 120.618 120.400 -0.077 0.000 2.277 10 D HA 0.138 4.778 4.640 0.001 0.000 0.209 10 D C 0.313 176.573 176.300 -0.067 0.000 0.970 10 D CA 0.792 54.742 54.000 -0.084 0.000 0.874 10 D CB 0.167 40.898 40.800 -0.115 0.000 0.982 10 D HN 0.171 nan 8.370 nan 0.000 0.504 11 L N 0.882 122.079 121.223 -0.043 0.000 2.386 11 L HA 0.549 4.890 4.340 0.001 0.000 0.271 11 L C -1.475 175.399 176.870 0.006 0.000 0.993 11 L CA -0.752 54.090 54.840 0.002 0.000 0.819 11 L CB 2.433 44.518 42.059 0.044 0.000 1.294 11 L HN -0.267 nan 8.230 nan 0.000 0.414 12 V N 3.554 123.482 119.914 0.024 0.000 2.686 12 V HA 0.370 4.491 4.120 0.001 0.000 0.306 12 V C -0.460 175.656 176.094 0.036 0.000 1.065 12 V CA -1.050 61.255 62.300 0.008 0.000 0.894 12 V CB 2.262 34.071 31.823 -0.023 0.000 1.004 12 V HN 0.648 nan 8.190 nan 0.000 0.424 13 K N 3.907 124.323 120.400 0.027 0.000 2.185 13 K HA 0.416 4.737 4.320 0.001 0.000 0.271 13 K C -2.581 174.032 176.600 0.022 0.000 1.013 13 K CA -1.541 54.766 56.287 0.033 0.000 0.943 13 K CB 0.962 33.476 32.500 0.024 0.000 0.998 13 K HN 0.351 nan 8.250 nan 0.000 0.468 14 P HA -0.036 nan 4.420 nan 0.000 0.267 14 P C -0.239 177.065 177.300 0.007 0.000 1.200 14 P CA 0.480 63.591 63.100 0.020 0.000 0.772 14 P CB 0.587 32.300 31.700 0.023 0.000 0.855 15 S N -1.552 114.149 115.700 0.002 0.000 2.857 15 S HA -0.178 4.293 4.470 0.001 0.000 0.268 15 S C 0.343 174.934 174.600 -0.015 0.000 1.297 15 S CA 0.925 59.121 58.200 -0.006 0.000 1.280 15 S CB -1.423 61.774 63.200 -0.005 0.000 1.562 15 S HN 0.636 nan 8.310 nan 0.000 0.661 16 Q N 0.355 120.144 119.800 -0.018 0.000 2.169 16 Q HA 0.619 4.959 4.340 0.001 0.000 0.234 16 Q C -0.027 175.946 176.000 -0.046 0.000 0.980 16 Q CA -0.431 55.354 55.803 -0.030 0.000 0.941 16 Q CB 1.119 29.840 28.738 -0.027 0.000 1.199 16 Q HN 0.281 nan 8.270 nan 0.000 0.496 17 S N 0.647 116.311 115.700 -0.061 0.000 2.646 17 S HA 0.459 4.929 4.470 0.001 0.000 0.276 17 S C -0.841 173.695 174.600 -0.108 0.000 1.222 17 S CA -0.685 57.464 58.200 -0.085 0.000 1.014 17 S CB 0.604 63.750 63.200 -0.089 0.000 0.991 17 S HN 0.367 nan 8.310 nan 0.000 0.533 18 L N 2.184 123.317 121.223 -0.151 0.000 2.349 18 L HA 0.528 4.868 4.340 0.001 0.000 0.278 18 L C -1.168 175.553 176.870 -0.250 0.000 0.996 18 L CA -0.242 54.474 54.840 -0.205 0.000 0.825 18 L CB 1.517 43.422 42.059 -0.257 0.000 1.243 18 L HN 0.590 nan 8.230 nan 0.000 0.412 19 S N 6.412 121.979 115.700 -0.223 0.000 2.498 19 S HA 0.672 5.143 4.470 0.001 0.000 0.317 19 S C -0.464 174.003 174.600 -0.222 0.000 1.090 19 S CA -0.506 57.568 58.200 -0.210 0.000 1.089 19 S CB 1.617 64.733 63.200 -0.141 0.000 0.997 19 S HN 0.489 nan 8.310 nan 0.000 0.470 20 L N 2.321 123.366 121.223 -0.297 0.000 2.354 20 L HA 0.667 5.008 4.340 0.001 0.000 0.269 20 L C -0.273 176.564 176.870 -0.054 0.000 1.005 20 L CA -0.650 54.026 54.840 -0.272 0.000 0.819 20 L CB 2.400 44.100 42.059 -0.598 0.000 1.311 20 L HN 0.483 nan 8.230 nan 0.000 0.423 21 T N 0.393 115.000 114.554 0.087 0.000 2.841 21 T HA 0.277 4.628 4.350 0.001 0.000 0.283 21 T C -1.085 173.639 174.700 0.040 0.000 1.000 21 T CA -0.347 61.819 62.100 0.110 0.000 0.977 21 T CB 1.709 70.661 68.868 0.139 0.000 0.979 21 T HN 0.604 nan 8.240 nan 0.000 0.446 22 c N 4.049 122.507 118.600 -0.237 0.000 2.293 22 c HA 0.635 5.205 4.570 0.001 0.000 0.323 22 c C 0.281 174.151 174.090 -0.367 0.000 1.240 22 c CA -0.281 55.766 56.329 -0.471 0.000 1.497 22 c CB -1.029 40.707 42.510 -1.291 0.000 2.171 22 c HN 0.927 nan 8.230 nan 0.000 0.465 23 T N 5.625 120.078 114.554 -0.167 0.000 2.744 23 T HA 0.418 4.768 4.350 0.001 0.000 0.291 23 T C -0.135 174.550 174.700 -0.025 0.000 0.957 23 T CA -0.187 61.867 62.100 -0.075 0.000 1.002 23 T CB 0.995 69.846 68.868 -0.030 0.000 0.919 23 T HN 0.553 nan 8.240 nan 0.000 0.468 24 V N 4.132 124.063 119.914 0.028 0.000 2.394 24 V HA 0.447 4.567 4.120 0.001 0.000 0.282 24 V C 0.546 176.685 176.094 0.074 0.000 1.031 24 V CA -0.552 61.794 62.300 0.075 0.000 0.881 24 V CB 1.570 33.480 31.823 0.146 0.000 0.982 24 V HN 0.884 nan 8.190 nan 0.000 0.451 25 T N 3.197 117.793 114.554 0.069 0.000 2.856 25 T HA 0.604 4.954 4.350 0.001 0.000 0.283 25 T C 0.798 175.552 174.700 0.089 0.000 1.008 25 T CA 0.611 62.750 62.100 0.065 0.000 0.997 25 T CB 1.392 70.285 68.868 0.042 0.000 0.992 25 T HN 1.334 nan 8.240 nan 0.000 0.454 26 G N 1.842 110.694 108.800 0.087 0.000 2.160 26 G HA2 -0.232 3.729 3.960 0.001 0.000 0.251 26 G HA3 -0.232 3.729 3.960 0.001 0.000 0.251 26 G C -0.277 174.739 174.900 0.194 0.000 1.008 26 G CA 0.674 45.835 45.100 0.103 0.000 0.724 26 G HN 0.829 nan 8.290 nan 0.000 0.514 27 Y N -0.788 119.515 120.300 0.005 0.000 2.620 27 Y HA 0.531 5.081 4.550 0.001 0.000 0.331 27 Y C -0.412 175.488 175.900 0.001 0.000 1.173 27 Y CA -0.316 57.784 58.100 0.000 0.000 1.076 27 Y CB 1.112 39.573 38.460 0.001 0.000 1.336 27 Y HN 0.587 nan 8.280 nan 0.000 0.459 28 S N 4.259 119.776 115.700 -0.305 0.000 2.541 28 S HA 0.377 4.847 4.470 0.001 0.000 0.283 28 S C 1.139 175.691 174.600 -0.080 0.000 1.196 28 S CA -0.313 57.792 58.200 -0.159 0.000 1.062 28 S CB 0.391 63.465 63.200 -0.210 0.000 1.009 28 S HN 0.711 nan 8.310 nan 0.000 0.502 29 I N 2.407 122.987 120.570 0.017 0.000 2.614 29 I HA -0.017 4.153 4.170 0.001 0.000 0.258 29 I C 1.664 177.775 176.117 -0.010 0.000 1.189 29 I CA 1.323 62.645 61.300 0.036 0.000 1.462 29 I CB -1.096 36.927 38.000 0.038 0.000 1.092 29 I HN 0.676 nan 8.210 nan 0.000 0.442 30 T N -1.977 112.551 114.554 -0.044 0.000 3.067 30 T HA 0.117 4.468 4.350 0.001 0.000 0.261 30 T C 1.759 176.390 174.700 -0.115 0.000 1.110 30 T CA 0.813 62.886 62.100 -0.046 0.000 1.113 30 T CB -0.119 68.726 68.868 -0.037 0.000 0.917 30 T HN 0.341 nan 8.240 nan 0.000 0.499 31 S N 0.905 116.488 115.700 -0.195 0.000 2.496 31 S HA 0.297 4.767 4.470 0.001 0.000 0.224 31 S C 1.377 175.917 174.600 -0.101 0.000 0.996 31 S CA 0.126 58.152 58.200 -0.291 0.000 0.927 31 S CB -0.165 62.631 63.200 -0.674 0.000 0.774 31 S HN 0.767 nan 8.310 nan 0.000 0.524 32 G N -0.504 108.351 108.800 0.092 0.000 2.488 32 G HA2 0.431 4.391 3.960 0.001 0.000 0.318 32 G HA3 0.431 4.391 3.960 0.001 0.000 0.318 32 G C 0.100 175.066 174.900 0.109 0.000 1.188 32 G CA -0.575 44.656 45.100 0.217 0.000 0.944 32 G HN 0.204 nan 8.290 nan 0.000 0.495 33 Y N 0.237 120.566 120.300 0.047 0.000 2.153 33 Y HA 0.222 4.773 4.550 0.001 0.000 0.289 33 Y C 1.416 177.389 175.900 0.122 0.000 1.119 33 Y CA 1.723 59.908 58.100 0.142 0.000 1.116 33 Y CB 0.162 38.689 38.460 0.112 0.000 1.004 33 Y HN 0.458 nan 8.280 nan 0.000 0.501 34 S N -2.324 113.263 115.700 -0.187 0.000 3.359 34 S HA 0.581 5.052 4.470 0.001 0.000 0.323 34 S C -1.936 172.559 174.600 -0.175 0.000 1.143 34 S CA -0.557 57.449 58.200 -0.324 0.000 0.989 34 S CB 1.636 64.479 63.200 -0.594 0.000 1.375 34 S HN 0.384 nan 8.310 nan 0.000 0.728 35 H N -2.039 116.939 119.070 -0.153 0.000 2.987 35 H HA 0.421 4.978 4.556 0.001 0.000 0.316 35 H C -2.064 173.239 175.328 -0.041 0.000 1.380 35 H CA -0.556 55.534 56.048 0.069 0.000 1.160 35 H CB 0.561 30.403 29.762 0.133 0.000 1.865 35 H HN 0.584 nan 8.280 nan 0.000 0.521 36 W N 1.451 122.911 121.300 0.266 0.000 2.715 36 W HA 0.704 5.364 4.660 0.001 0.000 0.331 36 W C -1.085 175.468 176.519 0.056 0.000 1.031 36 W CA -0.278 57.161 57.345 0.157 0.000 1.237 36 W CB 1.328 30.855 29.460 0.113 0.000 1.378 36 W HN 0.283 nan 8.180 nan 0.000 0.454 37 I N 3.870 124.647 120.570 0.345 0.000 2.730 37 I HA 0.567 4.738 4.170 0.001 0.000 0.298 37 I C -0.368 175.898 176.117 0.249 0.000 1.089 37 I CA -1.290 60.163 61.300 0.255 0.000 1.041 37 I CB 2.163 40.300 38.000 0.229 0.000 1.235 37 I HN 0.357 nan 8.210 nan 0.000 0.423 38 R N 3.568 124.077 120.500 0.016 0.000 2.750 38 R HA 0.715 5.055 4.340 0.001 0.000 0.281 38 R C -1.250 174.862 176.300 -0.314 0.000 0.972 38 R CA -0.941 54.977 56.100 -0.304 0.000 0.912 38 R CB 1.876 31.627 30.300 -0.915 0.000 1.187 38 R HN 0.591 nan 8.270 nan 0.000 0.464 39 Q N 2.614 122.246 119.800 -0.280 0.000 2.327 39 Q HA 0.345 4.686 4.340 0.001 0.000 0.270 39 Q C -1.509 174.347 176.000 -0.240 0.000 1.022 39 Q CA -0.765 54.947 55.803 -0.152 0.000 0.773 39 Q CB 1.061 29.886 28.738 0.144 0.000 1.251 39 Q HN 0.552 nan 8.270 nan 0.000 0.457 40 F N 4.344 124.314 119.950 0.033 0.000 2.380 40 F HA 0.374 4.902 4.527 0.001 0.000 0.325 40 F C -1.632 174.196 175.800 0.047 0.000 1.136 40 F CA -2.127 55.889 58.000 0.027 0.000 1.171 40 F CB 0.203 39.222 39.000 0.031 0.000 1.230 40 F HN 0.458 nan 8.300 nan 0.000 0.554 41 P HA 0.148 nan 4.420 nan 0.000 0.263 41 P C 0.480 177.876 177.300 0.160 0.000 1.195 41 P CA 0.714 63.915 63.100 0.168 0.000 0.762 41 P CB 0.734 32.526 31.700 0.154 0.000 0.799 42 G N 3.455 112.333 108.800 0.129 0.000 2.227 42 G HA2 -0.203 3.758 3.960 0.001 0.000 0.168 42 G HA3 -0.203 3.758 3.960 0.001 0.000 0.168 42 G C 0.496 175.461 174.900 0.108 0.000 1.006 42 G CA 0.015 45.180 45.100 0.109 0.000 0.684 42 G HN 0.448 nan 8.290 nan 0.000 0.489 43 N N -0.877 117.894 118.700 0.120 0.000 2.878 43 N HA -0.156 4.584 4.740 0.001 0.000 0.247 43 N C 0.349 175.930 175.510 0.118 0.000 1.021 43 N CA 1.760 54.872 53.050 0.102 0.000 0.873 43 N CB -0.901 37.627 38.487 0.068 0.000 1.128 43 N HN 0.876 nan 8.380 nan 0.000 0.571 44 K N 1.154 121.659 120.400 0.174 0.000 2.349 44 K HA 0.282 4.603 4.320 0.001 0.000 0.288 44 K C -0.232 176.510 176.600 0.236 0.000 1.058 44 K CA -0.126 56.286 56.287 0.209 0.000 0.953 44 K CB 0.345 32.993 32.500 0.247 0.000 0.997 44 K HN 0.131 nan 8.250 nan 0.000 0.477 45 L N 3.639 124.968 121.223 0.177 0.000 2.334 45 L HA 0.342 4.682 4.340 0.001 0.000 0.277 45 L C 0.003 176.998 176.870 0.209 0.000 1.075 45 L CA -0.179 54.756 54.840 0.157 0.000 0.804 45 L CB 1.304 43.458 42.059 0.157 0.000 1.174 45 L HN 0.693 nan 8.230 nan 0.000 0.438 46 E N 2.234 122.534 120.200 0.167 0.000 2.260 46 E HA 0.133 4.483 4.350 0.001 0.000 0.266 46 E C -1.736 175.013 176.600 0.249 0.000 0.887 46 E CA -0.771 55.772 56.400 0.239 0.000 0.777 46 E CB 1.322 31.192 29.700 0.283 0.000 1.205 46 E HN 0.493 nan 8.360 nan 0.000 0.414 47 W N 6.897 128.296 121.300 0.164 0.000 2.266 47 W HA 0.207 4.868 4.660 0.001 0.000 0.317 47 W C 0.099 176.744 176.519 0.210 0.000 1.310 47 W CA -0.054 57.408 57.345 0.196 0.000 1.207 47 W CB 0.772 30.357 29.460 0.209 0.000 1.199 47 W HN 0.703 nan 8.180 nan 0.000 0.544 48 M N 4.478 123.735 119.600 -0.573 0.000 2.557 48 M HA 0.368 4.848 4.480 0.001 0.000 0.262 48 M C 1.012 176.731 176.300 -0.969 0.000 1.168 48 M CA 1.167 56.141 55.300 -0.544 0.000 1.194 48 M CB 0.068 32.571 32.600 -0.161 0.000 1.311 48 M HN 0.590 nan 8.290 nan 0.000 0.489 49 G N -0.553 107.582 108.800 -1.109 0.000 2.320 49 G HA2 0.426 4.386 3.960 0.001 0.000 0.296 49 G HA3 0.426 4.386 3.960 0.001 0.000 0.296 49 G C -2.324 172.577 174.900 0.002 0.000 1.306 49 G CA -0.758 43.957 45.100 -0.642 0.000 0.836 49 G HN 0.314 nan 8.290 nan 0.000 0.517 50 Y N -1.775 118.562 120.300 0.061 0.000 2.624 50 Y HA 0.817 5.368 4.550 0.001 0.000 0.334 50 Y C -1.453 174.394 175.900 -0.089 0.000 1.155 50 Y CA -1.700 56.322 58.100 -0.131 0.000 1.046 50 Y CB 1.542 39.616 38.460 -0.644 0.000 1.316 50 Y HN 0.784 nan 8.280 nan 0.000 0.457 51 I N 3.046 123.668 120.570 0.087 0.000 2.389 51 I HA 0.372 4.542 4.170 0.001 0.000 0.288 51 I C -0.758 175.371 176.117 0.020 0.000 0.999 51 I CA -0.661 60.656 61.300 0.029 0.000 1.129 51 I CB 0.712 38.725 38.000 0.020 0.000 1.288 51 I HN 0.971 nan 8.210 nan 0.000 0.444 52 H N 6.131 125.158 119.070 -0.073 0.000 2.771 52 H HA 0.042 4.598 4.556 0.001 0.000 0.364 52 H C 0.394 175.589 175.328 -0.222 0.000 1.133 52 H CA 0.438 56.348 56.048 -0.229 0.000 1.423 52 H CB 0.707 30.305 29.762 -0.272 0.000 1.425 52 H HN 0.564 nan 8.280 nan 0.000 0.606 53 Y N 0.925 120.798 120.300 -0.712 0.000 2.465 53 Y HA -0.137 4.413 4.550 0.001 0.000 0.289 53 Y C 1.793 177.539 175.900 -0.257 0.000 1.150 53 Y CA 0.780 58.626 58.100 -0.424 0.000 1.293 53 Y CB -0.782 37.446 38.460 -0.387 0.000 0.977 53 Y HN 0.404 nan 8.280 nan 0.000 0.556 54 S N -0.344 115.005 115.700 -0.585 0.000 2.605 54 S HA 0.558 5.028 4.470 0.001 0.000 0.217 54 S C 1.410 175.976 174.600 -0.057 0.000 0.958 54 S CA 0.007 58.086 58.200 -0.202 0.000 0.919 54 S CB -0.325 62.791 63.200 -0.140 0.000 0.780 54 S HN 1.207 nan 8.310 nan 0.000 0.507 55 A N -0.393 122.397 122.820 -0.050 0.000 3.601 55 A HA -0.064 4.257 4.320 0.001 0.000 0.266 55 A C 1.044 178.620 177.584 -0.014 0.000 1.077 55 A CA 0.752 52.784 52.037 -0.009 0.000 1.228 55 A CB -2.535 16.471 19.000 0.010 0.000 1.099 55 A HN 1.442 nan 8.150 nan 0.000 0.916 56 G N -0.629 108.157 108.800 -0.022 0.000 2.539 56 G HA2 0.634 4.595 3.960 0.001 0.000 0.258 56 G HA3 0.634 4.595 3.960 0.001 0.000 0.258 56 G C 0.144 174.975 174.900 -0.116 0.000 1.202 56 G CA 0.959 46.015 45.100 -0.072 0.000 0.851 56 G HN 1.770 nan 8.290 nan 0.000 0.556 57 T N -2.011 112.397 114.554 -0.242 0.000 2.864 57 T HA 0.662 5.013 4.350 0.001 0.000 0.289 57 T C -0.768 173.545 174.700 -0.645 0.000 1.082 57 T CA -1.065 60.772 62.100 -0.437 0.000 1.009 57 T CB 2.293 70.857 68.868 -0.507 0.000 1.234 57 T HN 0.630 nan 8.240 nan 0.000 0.526 58 N N -0.397 117.770 118.700 -0.888 0.000 2.406 58 N HA 0.542 5.282 4.740 0.001 0.000 0.283 58 N C -2.225 173.006 175.510 -0.466 0.000 1.074 58 N CA -0.593 52.045 53.050 -0.686 0.000 0.916 58 N CB 1.332 39.476 38.487 -0.572 0.000 1.639 58 N HN 0.661 nan 8.380 nan 0.000 0.485 59 Y N 0.453 120.691 120.300 -0.103 0.000 2.562 59 Y HA 0.461 5.011 4.550 0.001 0.000 0.343 59 Y C 0.376 176.274 175.900 -0.003 0.000 1.025 59 Y CA -1.242 56.761 58.100 -0.163 0.000 1.082 59 Y CB 0.922 39.301 38.460 -0.135 0.000 1.264 59 Y HN 0.475 nan 8.280 nan 0.000 0.478 60 N N 2.774 121.503 118.700 0.047 0.000 2.468 60 N HA 0.081 4.822 4.740 0.001 0.000 0.265 60 N C -2.033 173.585 175.510 0.180 0.000 1.199 60 N CA -1.340 51.861 53.050 0.251 0.000 0.928 60 N CB 1.311 39.897 38.487 0.164 0.000 1.059 60 N HN 0.320 nan 8.380 nan 0.000 0.467 61 P HA -0.168 nan 4.420 nan 0.000 0.217 61 P C 1.361 178.721 177.300 0.101 0.000 1.148 61 P CA 1.445 64.624 63.100 0.132 0.000 0.828 61 P CB 0.140 31.915 31.700 0.125 0.000 0.783 62 S N -0.766 115.001 115.700 0.111 0.000 2.368 62 S HA -0.151 4.320 4.470 0.001 0.000 0.225 62 S C 1.907 176.545 174.600 0.064 0.000 1.030 62 S CA 1.209 59.462 58.200 0.088 0.000 0.999 62 S CB -1.631 61.634 63.200 0.108 0.000 0.844 62 S HN 0.101 nan 8.310 nan 0.000 0.459 63 L N 0.341 121.594 121.223 0.051 0.000 2.217 63 L HA 0.025 4.365 4.340 0.001 0.000 0.211 63 L C 2.126 178.990 176.870 -0.009 0.000 1.107 63 L CA 0.750 55.592 54.840 0.005 0.000 0.783 63 L CB -0.489 41.539 42.059 -0.051 0.000 0.919 63 L HN 0.293 nan 8.230 nan 0.000 0.442 64 K N 0.031 120.446 120.400 0.025 0.000 2.554 64 K HA -0.364 3.956 4.320 0.001 0.000 0.167 64 K C 1.419 178.030 176.600 0.018 0.000 0.814 64 K CA 2.446 58.755 56.287 0.037 0.000 0.416 64 K CB -1.556 30.963 32.500 0.031 0.000 0.752 64 K HN 0.402 nan 8.250 nan 0.000 0.770 65 S N 0.729 116.429 115.700 -0.001 0.000 2.556 65 S HA 0.190 4.661 4.470 0.001 0.000 0.216 65 S C 1.416 175.984 174.600 -0.053 0.000 0.970 65 S CA 0.237 58.430 58.200 -0.012 0.000 0.912 65 S CB 0.359 63.559 63.200 0.002 0.000 0.790 65 S HN 0.394 nan 8.310 nan 0.000 0.504 66 R N 0.253 120.707 120.500 -0.077 0.000 2.223 66 R HA 0.441 4.782 4.340 0.001 0.000 0.198 66 R C 0.586 176.785 176.300 -0.169 0.000 0.984 66 R CA 0.190 56.232 56.100 -0.096 0.000 1.018 66 R CB 0.123 30.382 30.300 -0.068 0.000 0.945 66 R HN 0.421 nan 8.270 nan 0.000 0.479 67 I N 0.377 120.785 120.570 -0.270 0.000 2.488 67 I HA 0.174 4.345 4.170 0.001 0.000 0.299 67 I C -0.767 174.992 176.117 -0.597 0.000 0.984 67 I CA -0.302 60.729 61.300 -0.448 0.000 1.250 67 I CB 1.654 39.307 38.000 -0.580 0.000 1.389 67 I HN -0.091 nan 8.210 nan 0.000 0.488 68 S N 7.440 122.852 115.700 -0.480 0.000 2.649 68 S HA 0.556 5.026 4.470 0.001 0.000 0.274 68 S C -1.124 173.416 174.600 -0.099 0.000 1.176 68 S CA -0.641 57.403 58.200 -0.260 0.000 0.988 68 S CB 0.825 63.964 63.200 -0.102 0.000 1.071 68 S HN 0.472 nan 8.310 nan 0.000 0.478 69 I N 4.661 125.316 120.570 0.141 0.000 2.406 69 I HA 0.502 4.672 4.170 0.001 0.000 0.290 69 I C 0.397 176.693 176.117 0.298 0.000 0.999 69 I CA -0.430 61.033 61.300 0.272 0.000 1.124 69 I CB 2.223 40.475 38.000 0.419 0.000 1.289 69 I HN 0.797 nan 8.210 nan 0.000 0.441 70 T N 3.251 118.013 114.554 0.347 0.000 2.742 70 T HA 0.821 5.171 4.350 0.001 0.000 0.282 70 T C -0.498 174.486 174.700 0.474 0.000 1.025 70 T CA -0.963 61.343 62.100 0.343 0.000 1.020 70 T CB 2.441 71.474 68.868 0.274 0.000 1.317 70 T HN 0.787 nan 8.240 nan 0.000 0.538 71 R N -0.641 120.116 120.500 0.429 0.000 2.781 71 R HA 0.765 5.105 4.340 0.001 0.000 0.268 71 R C -2.158 174.405 176.300 0.439 0.000 1.047 71 R CA -0.895 55.433 56.100 0.381 0.000 0.925 71 R CB 1.123 31.546 30.300 0.205 0.000 1.246 71 R HN 0.615 nan 8.270 nan 0.000 0.456 72 D N 0.395 120.991 120.400 0.327 0.000 2.319 72 D HA 0.107 4.747 4.640 0.001 0.000 0.237 72 D C 0.404 176.798 176.300 0.155 0.000 1.353 72 D CA -0.276 53.891 54.000 0.279 0.000 0.992 72 D CB 1.828 42.877 40.800 0.416 0.000 1.368 72 D HN 0.661 nan 8.370 nan 0.000 0.564 73 T N -0.169 114.452 114.554 0.113 0.000 2.833 73 T HA -0.173 4.177 4.350 0.001 0.000 0.269 73 T C 1.793 176.529 174.700 0.061 0.000 1.054 73 T CA 1.616 63.759 62.100 0.072 0.000 1.135 73 T CB -0.197 68.703 68.868 0.053 0.000 0.869 73 T HN 0.262 nan 8.240 nan 0.000 0.466 74 S N 1.733 117.475 115.700 0.069 0.000 2.406 74 S HA 0.028 4.499 4.470 0.001 0.000 0.228 74 S C 1.924 176.559 174.600 0.059 0.000 1.020 74 S CA 0.291 58.524 58.200 0.056 0.000 0.965 74 S CB -0.287 62.945 63.200 0.054 0.000 0.798 74 S HN 0.484 nan 8.310 nan 0.000 0.488 75 K N 0.671 121.120 120.400 0.082 0.000 2.353 75 K HA 0.228 4.548 4.320 0.001 0.000 0.195 75 K C -0.074 176.565 176.600 0.064 0.000 1.031 75 K CA 0.072 56.407 56.287 0.080 0.000 1.079 75 K CB -0.177 32.393 32.500 0.117 0.000 0.857 75 K HN 0.332 nan 8.250 nan 0.000 0.535 76 N N 2.374 121.111 118.700 0.062 0.000 2.746 76 N HA -0.163 4.578 4.740 0.001 0.000 0.250 76 N C -1.387 174.147 175.510 0.040 0.000 1.055 76 N CA 0.726 53.809 53.050 0.054 0.000 0.699 76 N CB -0.871 37.645 38.487 0.049 0.000 0.919 76 N HN 0.340 nan 8.380 nan 0.000 0.548 77 Q N -0.011 119.786 119.800 -0.005 0.000 2.359 77 Q HA 0.608 4.949 4.340 0.001 0.000 0.274 77 Q C -0.824 174.962 176.000 -0.357 0.000 1.074 77 Q CA -0.963 54.728 55.803 -0.187 0.000 0.810 77 Q CB 1.648 30.209 28.738 -0.295 0.000 1.342 77 Q HN 0.302 nan 8.270 nan 0.000 0.427 78 F N -0.588 119.028 119.950 -0.555 0.000 2.532 78 F HA 0.806 5.334 4.527 0.001 0.000 0.321 78 F C -1.393 174.121 175.800 -0.476 0.000 1.089 78 F CA -1.143 56.576 58.000 -0.468 0.000 0.926 78 F CB 0.803 39.744 39.000 -0.099 0.000 1.168 78 F HN 0.322 nan 8.300 nan 0.000 0.459 79 F N 2.586 122.746 119.950 0.351 0.000 2.557 79 F HA 0.781 5.308 4.527 0.001 0.000 0.336 79 F C -0.731 175.134 175.800 0.109 0.000 1.058 79 F CA -1.300 56.810 58.000 0.184 0.000 0.988 79 F CB 1.749 40.782 39.000 0.054 0.000 1.275 79 F HN 0.630 nan 8.300 nan 0.000 0.488 80 L N 1.543 122.687 121.223 -0.131 0.000 2.438 80 L HA 0.511 4.851 4.340 0.001 0.000 0.270 80 L C -1.197 175.438 176.870 -0.391 0.000 0.972 80 L CA -0.148 54.355 54.840 -0.562 0.000 0.831 80 L CB 1.889 42.990 42.059 -1.598 0.000 1.273 80 L HN 0.744 nan 8.230 nan 0.000 0.405 81 Q N 4.186 123.811 119.800 -0.291 0.000 2.375 81 Q HA 0.885 5.225 4.340 0.001 0.000 0.271 81 Q C -1.790 174.059 176.000 -0.251 0.000 1.074 81 Q CA -0.672 54.988 55.803 -0.238 0.000 0.808 81 Q CB 2.587 31.233 28.738 -0.155 0.000 1.327 81 Q HN 0.828 nan 8.270 nan 0.000 0.441 82 V N -1.146 118.760 119.914 -0.012 0.000 3.216 82 V HA 0.733 4.853 4.120 0.001 0.000 0.273 82 V C -1.074 175.034 176.094 0.024 0.000 1.664 82 V CA -0.230 62.075 62.300 0.009 0.000 1.021 82 V CB 1.153 32.977 31.823 0.002 0.000 1.250 82 V HN 0.981 nan 8.190 nan 0.000 0.463 83 T N -2.202 112.379 114.554 0.044 0.000 2.804 83 T HA 0.598 4.949 4.350 0.001 0.000 0.290 83 T C 1.138 175.879 174.700 0.069 0.000 1.099 83 T CA 0.124 62.251 62.100 0.046 0.000 1.011 83 T CB 1.262 70.151 68.868 0.036 0.000 1.291 83 T HN 2.040 nan 8.240 nan 0.000 0.523 84 T N -1.223 113.370 114.554 0.065 0.000 2.833 84 T HA -0.131 4.219 4.350 0.001 0.000 0.269 84 T C 1.266 176.025 174.700 0.098 0.000 1.054 84 T CA 1.552 63.703 62.100 0.085 0.000 1.135 84 T CB -0.872 68.038 68.868 0.070 0.000 0.869 84 T HN 0.876 nan 8.240 nan 0.000 0.466 85 E N 1.067 121.311 120.200 0.074 0.000 2.505 85 E HA -0.007 4.343 4.350 0.001 0.000 0.197 85 E C 0.642 177.340 176.600 0.163 0.000 1.111 85 E CA 0.373 56.811 56.400 0.063 0.000 0.887 85 E CB -0.119 29.575 29.700 -0.010 0.000 0.913 85 E HN 0.487 nan 8.360 nan 0.000 0.517 86 D N 1.188 121.707 120.400 0.198 0.000 2.395 86 D HA 0.031 4.672 4.640 0.001 0.000 0.213 86 D C -0.269 176.208 176.300 0.295 0.000 1.110 86 D CA 0.153 54.317 54.000 0.273 0.000 0.835 86 D CB 0.726 41.640 40.800 0.191 0.000 0.965 86 D HN 0.016 nan 8.370 nan 0.000 0.505 87 T N 1.456 116.163 114.554 0.254 0.000 2.779 87 T HA 0.514 4.865 4.350 0.001 0.000 0.296 87 T C 0.177 175.013 174.700 0.227 0.000 0.938 87 T CA -0.031 62.205 62.100 0.226 0.000 1.119 87 T CB 1.282 70.263 68.868 0.189 0.000 0.891 87 T HN 0.139 nan 8.240 nan 0.000 0.526 88 A N 3.173 126.084 122.820 0.152 0.000 2.483 88 A HA 0.664 4.985 4.320 0.001 0.000 0.294 88 A C -0.620 176.915 177.584 -0.082 0.000 1.077 88 A CA -1.010 50.989 52.037 -0.064 0.000 0.633 88 A CB 0.769 19.495 19.000 -0.456 0.000 1.318 88 A HN 0.540 nan 8.150 nan 0.000 0.455 89 T N 1.401 115.830 114.554 -0.209 0.000 2.749 89 T HA 0.599 4.949 4.350 0.001 0.000 0.287 89 T C -1.244 173.269 174.700 -0.312 0.000 0.970 89 T CA 0.342 62.340 62.100 -0.170 0.000 0.980 89 T CB 0.001 68.754 68.868 -0.191 0.000 0.924 89 T HN 0.335 nan 8.240 nan 0.000 0.456 90 Y N 2.046 122.250 120.300 -0.160 0.000 2.334 90 Y HA 0.558 5.108 4.550 0.001 0.000 0.328 90 Y C -0.297 175.593 175.900 -0.016 0.000 1.130 90 Y CA -1.092 57.025 58.100 0.028 0.000 1.163 90 Y CB 0.922 39.448 38.460 0.109 0.000 1.207 90 Y HN 0.567 nan 8.280 nan 0.000 0.471 91 Y N 0.837 121.369 120.300 0.386 0.000 2.477 91 Y HA 0.554 5.105 4.550 0.001 0.000 0.347 91 Y C -0.469 175.402 175.900 -0.049 0.000 0.981 91 Y CA -1.439 56.793 58.100 0.219 0.000 1.033 91 Y CB 1.719 40.385 38.460 0.344 0.000 1.245 91 Y HN 0.728 nan 8.280 nan 0.000 0.455 92 c N 0.932 119.409 118.600 -0.205 0.000 2.379 92 c HA 1.023 5.594 4.570 0.001 0.000 0.323 92 c C -0.068 173.841 174.090 -0.302 0.000 1.262 92 c CA -0.666 55.276 56.329 -0.645 0.000 1.581 92 c CB -0.058 41.646 42.510 -1.343 0.000 2.221 92 c HN 0.998 nan 8.230 nan 0.000 0.497 93 A N 3.524 126.140 122.820 -0.340 0.000 2.435 93 A HA 0.931 5.251 4.320 0.001 0.000 0.296 93 A C -0.720 176.723 177.584 -0.235 0.000 1.147 93 A CA -0.818 50.935 52.037 -0.473 0.000 0.775 93 A CB 1.366 19.587 19.000 -1.298 0.000 1.340 93 A HN 1.030 nan 8.150 nan 0.000 0.427 94 R N 0.642 121.008 120.500 -0.223 0.000 2.514 94 R HA 0.472 4.813 4.340 0.001 0.000 0.301 94 R C -0.877 175.347 176.300 -0.126 0.000 0.962 94 R CA -0.249 55.771 56.100 -0.133 0.000 0.882 94 R CB 1.259 31.470 30.300 -0.148 0.000 1.143 94 R HN 0.849 nan 8.270 nan 0.000 0.452 95 E N 2.801 122.989 120.200 -0.021 0.000 2.175 95 E HA 0.165 4.516 4.350 0.001 0.000 0.278 95 E C -1.342 175.316 176.600 0.097 0.000 0.969 95 E CA -0.484 55.926 56.400 0.018 0.000 0.796 95 E CB 1.396 31.190 29.700 0.157 0.000 1.104 95 E HN 0.538 nan 8.360 nan 0.000 0.395 96 E N 2.409 122.626 120.200 0.027 0.000 2.429 96 E HA 0.569 4.919 4.350 0.001 0.000 0.276 96 E C -1.775 174.806 176.600 -0.031 0.000 0.953 96 E CA -0.800 55.612 56.400 0.021 0.000 0.787 96 E CB 1.690 31.369 29.700 -0.036 0.000 1.307 96 E HN 0.478 nan 8.360 nan 0.000 0.458 97 A N 3.309 126.108 122.820 -0.035 0.000 2.395 97 A HA 0.420 4.740 4.320 0.001 0.000 0.286 97 A C -0.515 177.042 177.584 -0.045 0.000 1.193 97 A CA -0.232 51.767 52.037 -0.064 0.000 0.852 97 A CB -0.278 18.687 19.000 -0.057 0.000 1.118 97 A HN 0.443 nan 8.150 nan 0.000 0.524 98 M N 5.961 125.530 119.600 -0.052 0.000 2.069 98 M HA 0.236 4.717 4.480 0.001 0.000 0.349 98 M C -1.903 174.376 176.300 -0.036 0.000 1.194 98 M CA -2.793 52.483 55.300 -0.039 0.000 1.081 98 M CB 0.860 33.437 32.600 -0.039 0.000 1.500 98 M HN 0.408 nan 8.290 nan 0.000 0.438 99 P HA -0.020 nan 4.420 nan 0.000 0.269 99 P C -0.043 177.243 177.300 -0.024 0.000 1.376 99 P CA 0.284 63.368 63.100 -0.025 0.000 0.775 99 P CB -0.260 31.429 31.700 -0.019 0.000 1.345 100 M N 1.636 121.193 119.600 -0.070 0.000 2.987 100 M HA -0.055 4.425 4.480 0.001 0.000 0.331 100 M C 1.060 177.418 176.300 0.096 0.000 1.766 100 M CA 0.614 55.850 55.300 -0.107 0.000 1.445 100 M CB -0.208 32.235 32.600 -0.261 0.000 1.925 100 M HN -0.033 nan 8.290 nan 0.000 0.467 101 D N 0.636 121.062 120.400 0.043 0.000 2.327 101 D HA 0.012 4.652 4.640 0.001 0.000 0.205 101 D C 0.188 176.578 176.300 0.149 0.000 0.989 101 D CA 0.225 54.279 54.000 0.091 0.000 0.873 101 D CB 0.273 41.079 40.800 0.009 0.000 0.955 101 D HN 0.440 nan 8.370 nan 0.000 0.515 102 C N 1.285 120.651 119.300 0.111 0.000 2.346 102 C HA 0.533 4.994 4.460 0.001 0.000 0.326 102 C C -1.254 173.838 174.990 0.171 0.000 1.224 102 C CA -0.807 58.288 59.018 0.129 0.000 1.408 102 C CB -0.770 26.961 27.740 -0.015 0.000 2.089 102 C HN 0.226 nan 8.230 nan 0.000 0.456 103 W N 3.016 124.289 121.300 -0.045 0.000 2.655 103 W HA 0.633 5.294 4.660 0.001 0.000 0.358 103 W C 0.644 177.181 176.519 0.031 0.000 1.100 103 W CA -0.115 57.221 57.345 -0.015 0.000 1.195 103 W CB 0.668 30.090 29.460 -0.064 0.000 1.403 103 W HN 0.888 nan 8.180 nan 0.000 0.589 104 G N -0.019 108.974 108.800 0.322 0.000 2.557 104 G HA2 0.261 4.222 3.960 0.001 0.000 0.292 104 G HA3 0.261 4.222 3.960 0.001 0.000 0.292 104 G C 0.091 175.180 174.900 0.315 0.000 1.237 104 G CA -0.434 44.798 45.100 0.220 0.000 0.978 104 G HN 0.561 nan 8.290 nan 0.000 0.498 105 Q N -0.673 119.238 119.800 0.186 0.000 2.230 105 Q HA 0.292 4.633 4.340 0.001 0.000 0.202 105 Q C 1.218 177.297 176.000 0.131 0.000 0.963 105 Q CA 0.853 56.756 55.803 0.166 0.000 0.866 105 Q CB 0.067 28.851 28.738 0.076 0.000 0.931 105 Q HN 1.083 nan 8.270 nan 0.000 0.452 106 G N 0.119 108.920 108.800 0.001 0.000 2.712 106 G HA2 -0.134 3.826 3.960 0.001 0.000 0.686 106 G HA3 -0.134 3.826 3.960 0.001 0.000 0.686 106 G C -0.799 173.999 174.900 -0.170 0.000 1.181 106 G CA -0.340 44.548 45.100 -0.353 0.000 0.762 106 G HN 0.048 nan 8.290 nan 0.000 0.641 107 T N 0.788 115.270 114.554 -0.119 0.000 2.848 107 T HA 0.701 5.051 4.350 0.001 0.000 0.285 107 T C 0.505 175.200 174.700 -0.008 0.000 0.995 107 T CA 0.405 62.480 62.100 -0.041 0.000 0.970 107 T CB 1.083 69.949 68.868 -0.004 0.000 0.976 107 T HN 0.963 nan 8.240 nan 0.000 0.441 108 T N 4.096 118.634 114.554 -0.026 0.000 2.851 108 T HA 0.505 4.856 4.350 0.001 0.000 0.298 108 T C -0.353 174.356 174.700 0.016 0.000 0.977 108 T CA -0.377 61.723 62.100 0.001 0.000 1.126 108 T CB 0.724 69.572 68.868 -0.033 0.000 0.916 108 T HN 0.486 nan 8.240 nan 0.000 0.529 109 V N 3.874 123.838 119.914 0.083 0.000 2.483 109 V HA 0.425 4.546 4.120 0.001 0.000 0.297 109 V C 0.055 176.198 176.094 0.082 0.000 1.027 109 V CA -0.852 61.479 62.300 0.051 0.000 0.855 109 V CB 2.093 33.925 31.823 0.015 0.000 0.995 109 V HN 0.962 nan 8.190 nan 0.000 0.424 110 T N 4.183 118.757 114.554 0.033 0.000 2.779 110 T HA 0.544 4.894 4.350 0.001 0.000 0.280 110 T C -0.323 174.432 174.700 0.091 0.000 0.987 110 T CA -0.416 61.723 62.100 0.066 0.000 0.966 110 T CB 1.689 70.553 68.868 -0.007 0.000 0.933 110 T HN 0.327 nan 8.240 nan 0.000 0.442 111 V N 3.369 123.359 119.914 0.126 0.000 2.328 111 V HA 0.730 4.851 4.120 0.001 0.000 0.278 111 V C 0.089 176.271 176.094 0.148 0.000 1.021 111 V CA -0.236 62.132 62.300 0.113 0.000 0.838 111 V CB 0.959 32.840 31.823 0.097 0.000 0.999 111 V HN 0.956 nan 8.190 nan 0.000 0.447 112 S N 2.873 118.670 115.700 0.162 0.000 2.567 112 S HA 0.401 4.871 4.470 0.001 0.000 0.270 112 S C 0.769 175.444 174.600 0.125 0.000 1.152 112 S CA -0.036 58.266 58.200 0.170 0.000 0.835 112 S CB 2.247 65.641 63.200 0.322 0.000 1.115 112 S HN 0.517 nan 8.310 nan 0.000 0.459 113 S N 1.661 117.396 115.700 0.058 0.000 2.377 113 S HA 0.261 4.731 4.470 0.001 0.000 0.223 113 S C 1.126 175.738 174.600 0.021 0.000 1.030 113 S CA 0.647 58.865 58.200 0.029 0.000 0.970 113 S CB -0.674 62.524 63.200 -0.004 0.000 0.830 113 S HN 1.235 nan 8.310 nan 0.000 0.473 114 A N 2.220 125.004 122.820 -0.060 0.000 2.622 114 A HA 0.001 4.322 4.320 0.001 0.000 0.236 114 A C 0.322 177.909 177.584 0.006 0.000 1.003 114 A CA 0.432 52.356 52.037 -0.188 0.000 0.781 114 A CB -0.167 18.409 19.000 -0.706 0.000 0.902 114 A HN 0.299 nan 8.150 nan 0.000 0.496 115 K N 1.471 121.872 120.400 0.001 0.000 2.237 115 K HA 0.356 4.676 4.320 0.001 0.000 0.270 115 K C 0.207 176.956 176.600 0.248 0.000 1.015 115 K CA 0.180 56.532 56.287 0.108 0.000 0.949 115 K CB 0.504 33.037 32.500 0.055 0.000 0.976 115 K HN 0.680 nan 8.250 nan 0.000 0.472 116 T N 2.949 117.660 114.554 0.262 0.000 2.916 116 T HA 0.171 4.522 4.350 0.001 0.000 0.303 116 T C -0.503 174.355 174.700 0.264 0.000 1.025 116 T CA 0.067 62.353 62.100 0.311 0.000 1.142 116 T CB 0.399 69.386 68.868 0.200 0.000 0.947 116 T HN 0.578 nan 8.240 nan 0.000 0.544 117 T N 5.349 120.096 114.554 0.321 0.000 2.921 117 T HA 0.453 4.804 4.350 0.001 0.000 0.297 117 T C -2.744 172.065 174.700 0.181 0.000 1.013 117 T CA -1.280 60.949 62.100 0.216 0.000 0.990 117 T CB 1.950 70.927 68.868 0.181 0.000 1.023 117 T HN 0.222 nan 8.240 nan 0.000 0.447 118 P HA 0.320 nan 4.420 nan 0.000 0.275 118 P C -2.483 174.812 177.300 -0.008 0.000 1.228 118 P CA -1.469 61.660 63.100 0.047 0.000 0.786 118 P CB 0.016 31.748 31.700 0.053 0.000 0.927 119 P HA 0.173 nan 4.420 nan 0.000 0.279 119 P C -0.893 176.341 177.300 -0.110 0.000 1.252 119 P CA -0.275 62.783 63.100 -0.070 0.000 0.811 119 P CB 0.890 32.441 31.700 -0.248 0.000 1.035 120 S N 0.468 116.087 115.700 -0.134 0.000 2.456 120 S HA 0.373 4.844 4.470 0.001 0.000 0.316 120 S C -0.116 174.151 174.600 -0.555 0.000 1.089 120 S CA -0.581 57.410 58.200 -0.349 0.000 1.101 120 S CB 0.678 63.686 63.200 -0.320 0.000 0.995 120 S HN 0.173 nan 8.310 nan 0.000 0.468 121 V N 4.622 124.201 119.914 -0.558 0.000 2.427 121 V HA 0.474 4.595 4.120 0.001 0.000 0.286 121 V C -1.239 174.544 176.094 -0.518 0.000 1.034 121 V CA -0.568 61.478 62.300 -0.422 0.000 0.893 121 V CB 0.555 32.235 31.823 -0.239 0.000 0.982 121 V HN 0.771 nan 8.190 nan 0.000 0.452 122 Y N 5.422 125.732 120.300 0.017 0.000 2.391 122 Y HA 0.532 5.083 4.550 0.001 0.000 0.341 122 Y C -2.262 173.665 175.900 0.045 0.000 0.965 122 Y CA -3.003 55.115 58.100 0.030 0.000 1.067 122 Y CB 2.171 40.653 38.460 0.038 0.000 1.199 122 Y HN 0.433 nan 8.280 nan 0.000 0.450 123 P HA 0.261 nan 4.420 nan 0.000 0.278 123 P C -0.835 176.565 177.300 0.167 0.000 1.238 123 P CA -0.200 62.999 63.100 0.165 0.000 0.794 123 P CB 1.629 33.407 31.700 0.130 0.000 0.955 124 L N 2.085 123.415 121.223 0.179 0.000 2.387 124 L HA 0.492 4.832 4.340 0.001 0.000 0.259 124 L C 0.516 177.458 176.870 0.121 0.000 1.050 124 L CA -0.709 54.217 54.840 0.144 0.000 0.922 124 L CB 0.986 43.140 42.059 0.158 0.000 1.280 124 L HN 0.366 nan 8.230 nan 0.000 0.449 125 A N 3.601 126.476 122.820 0.093 0.000 2.310 125 A HA 0.771 5.092 4.320 0.001 0.000 0.299 125 A C -2.391 175.223 177.584 0.051 0.000 1.147 125 A CA -1.392 50.688 52.037 0.071 0.000 0.818 125 A CB 0.269 19.307 19.000 0.064 0.000 1.096 125 A HN 0.340 nan 8.150 nan 0.000 0.495 126 P HA 0.159 nan 4.420 nan 0.000 0.268 126 P C 1.044 178.358 177.300 0.024 0.000 1.204 126 P CA 0.412 63.528 63.100 0.028 0.000 0.768 126 P CB 0.879 32.591 31.700 0.020 0.000 0.842 127 G N 1.878 110.690 108.800 0.019 0.000 2.572 127 G HA2 -0.077 3.884 3.960 0.001 0.000 0.216 127 G HA3 -0.077 3.884 3.960 0.001 0.000 0.216 127 G C 0.502 175.409 174.900 0.012 0.000 1.133 127 G CA 0.165 45.274 45.100 0.015 0.000 0.791 127 G HN 0.615 nan 8.290 nan 0.000 0.538 128 S N -0.351 115.356 115.700 0.011 0.000 2.603 128 S HA 0.539 5.010 4.470 0.001 0.000 0.268 128 S C 0.962 175.568 174.600 0.010 0.000 1.317 128 S CA 0.056 58.261 58.200 0.009 0.000 1.012 128 S CB 1.832 65.037 63.200 0.008 0.000 0.926 128 S HN 0.482 nan 8.310 nan 0.000 0.539 129 A N 1.517 124.341 122.820 0.008 0.000 2.324 129 A HA 0.579 4.899 4.320 0.001 0.000 0.240 129 A C 1.201 178.790 177.584 0.008 0.000 1.347 129 A CA 0.157 52.199 52.037 0.008 0.000 1.036 129 A CB -2.195 16.810 19.000 0.007 0.000 0.917 129 A HN 2.274 nan 8.150 nan 0.000 0.519 134 T N 0.412 114.967 114.554 0.002 0.000 3.233 134 T HA 0.250 4.600 4.350 0.001 0.000 0.101 134 T C -0.419 174.281 174.700 0.000 0.000 0.633 134 T CA 0.379 62.479 62.100 0.001 0.000 0.619 134 T CB 0.245 69.114 68.868 0.001 0.000 1.192 134 T HN 0.403 nan 8.240 nan 0.000 0.221 135 N N -1.384 117.315 118.700 -0.001 0.000 2.954 135 N HA 0.282 5.023 4.740 0.001 0.000 0.345 135 N C -0.152 175.356 175.510 -0.004 0.000 1.217 135 N CA 0.998 54.047 53.050 -0.002 0.000 0.827 135 N CB -0.472 38.014 38.487 -0.002 0.000 1.941 135 N HN 0.801 nan 8.380 nan 0.000 0.325 136 S N -1.278 114.419 115.700 -0.004 0.000 4.114 136 S HA -0.269 4.202 4.470 0.001 0.000 0.618 136 S C -0.487 174.107 174.600 -0.010 0.000 1.937 136 S CA 1.665 59.862 58.200 -0.006 0.000 4.228 136 S CB -0.978 62.220 63.200 -0.004 0.000 0.216 136 S HN 0.515 nan 8.310 nan 0.000 0.528 137 M N 1.094 120.688 119.600 -0.011 0.000 2.753 137 M HA 0.805 5.285 4.480 0.001 0.000 0.299 137 M C -0.043 176.247 176.300 -0.016 0.000 1.219 137 M CA -0.460 54.829 55.300 -0.018 0.000 0.900 137 M CB 1.157 33.746 32.600 -0.019 0.000 1.628 137 M HN 0.763 nan 8.290 nan 0.000 0.502 138 V N 0.417 120.315 119.914 -0.026 0.000 2.808 138 V HA 0.622 4.743 4.120 0.001 0.000 0.308 138 V C -1.119 174.951 176.094 -0.039 0.000 1.099 138 V CA -0.215 62.071 62.300 -0.023 0.000 0.920 138 V CB 2.443 34.254 31.823 -0.020 0.000 1.014 138 V HN 0.951 nan 8.190 nan 0.000 0.425 139 T N 7.664 122.203 114.554 -0.024 0.000 2.797 139 T HA 0.746 5.096 4.350 0.001 0.000 0.279 139 T C -0.862 173.825 174.700 -0.023 0.000 0.991 139 T CA -0.301 61.780 62.100 -0.031 0.000 0.979 139 T CB 1.239 70.112 68.868 0.008 0.000 0.943 139 T HN 0.392 nan 8.240 nan 0.000 0.444 140 L N 1.867 123.049 121.223 -0.068 0.000 2.279 140 L HA 0.982 5.322 4.340 0.001 0.000 0.262 140 L C 0.589 177.478 176.870 0.032 0.000 1.019 140 L CA -0.384 54.446 54.840 -0.017 0.000 0.823 140 L CB 1.881 43.904 42.059 -0.060 0.000 1.358 140 L HN 0.907 nan 8.230 nan 0.000 0.432 141 G N -1.115 107.823 108.800 0.229 0.000 2.623 141 G HA2 0.546 4.507 3.960 0.001 0.000 0.290 141 G HA3 0.546 4.507 3.960 0.001 0.000 0.290 141 G C -2.191 172.993 174.900 0.474 0.000 1.437 141 G CA -0.385 44.961 45.100 0.410 0.000 0.798 141 G HN 0.602 nan 8.290 nan 0.000 0.488 142 c N -0.090 118.769 118.600 0.432 0.000 2.498 142 c HA 0.727 5.298 4.570 0.001 0.000 0.316 142 c C -0.544 173.661 174.090 0.191 0.000 1.209 142 c CA -0.575 55.884 56.329 0.217 0.000 1.518 142 c CB 0.798 43.300 42.510 -0.013 0.000 2.147 142 c HN 0.758 nan 8.230 nan 0.000 0.483 143 L N 5.317 126.648 121.223 0.181 0.000 2.287 143 L HA 0.720 5.061 4.340 0.001 0.000 0.287 143 L C -0.684 176.273 176.870 0.145 0.000 1.022 143 L CA 0.168 55.130 54.840 0.204 0.000 0.814 143 L CB 1.271 43.495 42.059 0.275 0.000 1.217 143 L HN 0.487 nan 8.230 nan 0.000 0.420 144 V N 6.044 126.033 119.914 0.126 0.000 2.350 144 V HA 0.571 4.692 4.120 0.001 0.000 0.285 144 V C -0.280 175.935 176.094 0.202 0.000 1.014 144 V CA -0.621 61.715 62.300 0.061 0.000 0.831 144 V CB 1.076 32.886 31.823 -0.021 0.000 1.000 144 V HN 0.848 nan 8.190 nan 0.000 0.433 145 K N 2.420 122.932 120.400 0.187 0.000 2.512 145 K HA 0.825 5.146 4.320 0.001 0.000 0.263 145 K C 0.260 176.992 176.600 0.220 0.000 0.966 145 K CA -0.417 56.025 56.287 0.257 0.000 0.851 145 K CB 2.213 34.853 32.500 0.235 0.000 1.395 145 K HN 1.024 nan 8.250 nan 0.000 0.440 146 G N 1.200 110.103 108.800 0.172 0.000 2.289 146 G HA2 -0.235 3.726 3.960 0.001 0.000 0.280 146 G HA3 -0.235 3.726 3.960 0.001 0.000 0.280 146 G C -0.859 174.134 174.900 0.155 0.000 1.089 146 G CA 0.718 45.886 45.100 0.113 0.000 0.939 146 G HN 0.839 nan 8.290 nan 0.000 0.499 147 Y N -2.085 118.258 120.300 0.071 0.000 2.570 147 Y HA 0.887 5.438 4.550 0.001 0.000 0.345 147 Y C -0.783 175.280 175.900 0.273 0.000 1.014 147 Y CA -3.183 54.919 58.100 0.003 0.000 1.063 147 Y CB 1.617 39.883 38.460 -0.322 0.000 1.272 147 Y HN 0.520 nan 8.280 nan 0.000 0.477 148 F N 3.731 123.812 119.950 0.217 0.000 2.635 148 F HA 0.683 5.211 4.527 0.001 0.000 0.314 148 F C -2.988 173.063 175.800 0.418 0.000 1.119 148 F CA -2.075 56.104 58.000 0.297 0.000 1.000 148 F CB 2.449 41.556 39.000 0.178 0.000 1.278 148 F HN 0.450 nan 8.300 nan 0.000 0.446 149 P HA 0.272 nan 4.420 nan 0.000 0.332 149 P C -1.098 176.097 177.300 -0.175 0.000 1.298 149 P CA -0.246 62.365 63.100 -0.815 0.000 0.755 149 P CB 1.263 32.468 31.700 -0.825 0.000 1.465 150 E N 0.001 119.970 120.200 -0.384 0.000 2.283 150 E HA 0.362 4.712 4.350 0.001 0.000 0.271 150 E C -1.852 174.666 176.600 -0.137 0.000 1.031 150 E CA -1.353 54.902 56.400 -0.240 0.000 0.868 150 E CB 0.634 30.072 29.700 -0.436 0.000 1.094 150 E HN 0.390 nan 8.360 nan 0.000 0.401 151 P HA 0.401 nan 4.420 nan 0.000 0.307 151 P C -0.962 176.335 177.300 -0.006 0.000 1.307 151 P CA -0.645 62.430 63.100 -0.040 0.000 0.814 151 P CB 1.304 32.970 31.700 -0.058 0.000 1.311 152 V N -0.411 119.466 119.914 -0.062 0.000 2.638 152 V HA 0.338 4.459 4.120 0.001 0.000 0.306 152 V C -0.302 175.725 176.094 -0.111 0.000 1.052 152 V CA -0.277 61.931 62.300 -0.154 0.000 0.885 152 V CB 2.106 33.665 31.823 -0.441 0.000 0.999 152 V HN 0.544 nan 8.190 nan 0.000 0.424 153 T N 4.646 119.134 114.554 -0.109 0.000 2.770 153 T HA 0.554 4.905 4.350 0.001 0.000 0.297 153 T C -0.393 174.238 174.700 -0.116 0.000 0.997 153 T CA -0.016 62.030 62.100 -0.089 0.000 0.949 153 T CB 1.256 70.079 68.868 -0.075 0.000 0.941 153 T HN 0.527 nan 8.240 nan 0.000 0.457 163 S N -1.080 114.640 115.700 0.034 0.000 3.011 163 S HA -0.217 4.254 4.470 0.001 0.000 0.278 163 S C 1.224 175.836 174.600 0.019 0.000 1.300 163 S CA 2.218 60.424 58.200 0.010 0.000 1.248 163 S CB -1.098 62.106 63.200 0.006 0.000 1.517 163 S HN 1.045 nan 8.310 nan 0.000 0.685 164 G N -1.155 107.674 108.800 0.048 0.000 2.485 164 G HA2 -0.142 3.818 3.960 0.001 0.000 0.181 164 G HA3 -0.142 3.818 3.960 0.001 0.000 0.181 164 G C 0.702 175.631 174.900 0.048 0.000 0.999 164 G CA 0.661 45.788 45.100 0.045 0.000 0.721 164 G HN 0.636 nan 8.290 nan 0.000 0.486 165 S N 0.264 115.994 115.700 0.052 0.000 2.359 165 S HA 0.028 4.499 4.470 0.001 0.000 0.222 165 S C 1.068 175.691 174.600 0.039 0.000 1.038 165 S CA 0.693 58.917 58.200 0.040 0.000 1.051 165 S CB -0.138 63.087 63.200 0.042 0.000 0.944 165 S HN 0.278 nan 8.310 nan 0.000 0.433 166 L N 3.008 124.271 121.223 0.067 0.000 2.515 166 L HA 0.167 4.507 4.340 0.001 0.000 0.281 166 L C 1.109 178.005 176.870 0.044 0.000 1.131 166 L CA 0.401 55.265 54.840 0.040 0.000 0.905 166 L CB 0.108 42.202 42.059 0.059 0.000 1.246 166 L HN 0.369 nan 8.230 nan 0.000 0.463 167 S N 0.232 115.931 115.700 -0.001 0.000 2.613 167 S HA 0.075 4.546 4.470 0.001 0.000 0.235 167 S C 0.768 175.336 174.600 -0.054 0.000 1.073 167 S CA -0.232 57.963 58.200 -0.008 0.000 0.899 167 S CB 0.397 63.594 63.200 -0.005 0.000 0.818 167 S HN 0.563 nan 8.310 nan 0.000 0.484 168 S N 1.260 116.917 115.700 -0.072 0.000 2.585 168 S HA 0.708 5.178 4.470 0.001 0.000 0.277 168 S C 0.777 175.282 174.600 -0.158 0.000 1.241 168 S CA -0.149 57.990 58.200 -0.101 0.000 1.041 168 S CB 0.538 63.694 63.200 -0.073 0.000 0.987 168 S HN 1.594 nan 8.310 nan 0.000 0.512 172 H N 2.139 121.145 119.070 -0.108 0.000 2.800 172 H HA 0.539 5.095 4.556 0.001 0.000 0.322 172 H C -0.550 174.553 175.328 -0.375 0.000 0.979 172 H CA -0.384 55.480 56.048 -0.306 0.000 1.277 172 H CB 2.216 31.705 29.762 -0.456 0.000 1.484 172 H HN 0.584 nan 8.280 nan 0.000 0.512 173 T N 5.158 119.593 114.554 -0.200 0.000 2.770 173 T HA 0.278 4.629 4.350 0.001 0.000 0.297 173 T C 0.231 174.805 174.700 -0.211 0.000 0.997 173 T CA -0.532 61.508 62.100 -0.100 0.000 0.949 173 T CB -0.114 68.765 68.868 0.018 0.000 0.941 173 T HN 0.176 nan 8.240 nan 0.000 0.457 174 F N 3.991 124.024 119.950 0.138 0.000 2.427 174 F HA 0.354 4.881 4.527 0.001 0.000 0.352 174 F C -1.726 174.140 175.800 0.110 0.000 1.100 174 F CA -2.552 55.514 58.000 0.110 0.000 1.191 174 F CB -0.020 39.040 39.000 0.101 0.000 1.128 174 F HN 0.327 nan 8.300 nan 0.000 0.533 175 P HA 0.005 nan 4.420 nan 0.000 0.264 175 P C -0.603 176.831 177.300 0.224 0.000 1.179 175 P CA 0.026 63.240 63.100 0.190 0.000 0.763 175 P CB 0.454 32.251 31.700 0.161 0.000 0.806 176 A N 2.789 125.739 122.820 0.217 0.000 2.425 176 A HA 0.376 4.697 4.320 0.001 0.000 0.242 176 A C -0.307 177.450 177.584 0.288 0.000 1.077 176 A CA -0.069 52.136 52.037 0.280 0.000 0.781 176 A CB 0.297 19.472 19.000 0.291 0.000 1.020 176 A HN 0.435 nan 8.150 nan 0.000 0.494 177 V N 3.631 123.706 119.914 0.268 0.000 2.524 177 V HA 0.416 4.537 4.120 0.001 0.000 0.297 177 V C -0.711 175.413 176.094 0.050 0.000 1.035 177 V CA -0.702 61.697 62.300 0.164 0.000 0.867 177 V CB 1.302 33.188 31.823 0.105 0.000 1.004 177 V HN 0.957 nan 8.190 nan 0.000 0.426 178 L N 5.772 126.944 121.223 -0.086 0.000 2.456 178 L HA 0.575 4.915 4.340 0.001 0.000 0.272 178 L C -0.249 176.489 176.870 -0.221 0.000 1.189 178 L CA 0.872 55.467 54.840 -0.410 0.000 0.846 178 L CB 1.043 42.795 42.059 -0.511 0.000 1.111 178 L HN 0.867 nan 8.230 nan 0.000 0.475 179 Q N 3.280 122.935 119.800 -0.242 0.000 2.795 179 Q HA 0.500 4.840 4.340 0.001 0.000 0.220 179 Q C -0.854 175.057 176.000 -0.148 0.000 0.795 179 Q CA 0.272 55.988 55.803 -0.145 0.000 0.875 179 Q CB 0.749 29.434 28.738 -0.087 0.000 1.467 179 Q HN 0.912 nan 8.270 nan 0.000 0.449 184 L N 1.127 122.189 121.223 -0.268 0.000 2.410 184 L HA 0.469 4.809 4.340 0.001 0.000 0.270 184 L C -0.842 175.852 176.870 -0.293 0.000 0.983 184 L CA -0.884 53.852 54.840 -0.174 0.000 0.822 184 L CB 1.732 43.738 42.059 -0.088 0.000 1.285 184 L HN -0.179 nan 8.230 nan 0.000 0.409 185 Y N 0.847 120.949 120.300 -0.330 0.000 2.335 185 Y HA 0.495 5.046 4.550 0.001 0.000 0.323 185 Y C 0.512 176.214 175.900 -0.329 0.000 1.224 185 Y CA -0.214 57.610 58.100 -0.460 0.000 1.241 185 Y CB 1.830 39.741 38.460 -0.916 0.000 1.235 185 Y HN 0.367 nan 8.280 nan 0.000 0.492 186 T N 4.034 118.656 114.554 0.112 0.000 2.971 186 T HA 0.568 4.919 4.350 0.001 0.000 0.304 186 T C -1.494 173.370 174.700 0.273 0.000 1.038 186 T CA -0.664 61.563 62.100 0.212 0.000 1.007 186 T CB 1.005 69.953 68.868 0.133 0.000 1.055 186 T HN 0.580 nan 8.240 nan 0.000 0.451 187 L N 2.401 123.819 121.223 0.324 0.000 2.376 187 L HA 0.937 5.278 4.340 0.001 0.000 0.258 187 L C -1.240 175.780 176.870 0.249 0.000 1.013 187 L CA -0.489 54.525 54.840 0.290 0.000 0.822 187 L CB 2.181 44.425 42.059 0.309 0.000 1.388 187 L HN 0.765 nan 8.230 nan 0.000 0.413 188 S N 0.989 116.866 115.700 0.295 0.000 2.536 188 S HA 0.675 5.145 4.470 0.001 0.000 0.271 188 S C -1.030 173.857 174.600 0.478 0.000 1.134 188 S CA -0.701 57.693 58.200 0.323 0.000 0.897 188 S CB 1.691 65.042 63.200 0.252 0.000 1.094 188 S HN 0.606 nan 8.310 nan 0.000 0.473 189 S N 1.369 117.319 115.700 0.416 0.000 2.500 189 S HA 0.854 5.324 4.470 0.001 0.000 0.301 189 S C -0.401 174.535 174.600 0.560 0.000 1.092 189 S CA -0.514 57.963 58.200 0.460 0.000 1.030 189 S CB 1.331 64.790 63.200 0.431 0.000 1.031 189 S HN 1.098 nan 8.310 nan 0.000 0.483 190 S N 2.203 118.165 115.700 0.436 0.000 2.600 190 S HA 0.858 5.329 4.470 0.001 0.000 0.300 190 S C -1.035 173.513 174.600 -0.086 0.000 1.087 190 S CA -0.722 57.635 58.200 0.261 0.000 0.965 190 S CB 1.726 65.143 63.200 0.361 0.000 1.089 190 S HN 0.676 nan 8.310 nan 0.000 0.496 191 V N 1.707 121.411 119.914 -0.351 0.000 2.668 191 V HA 0.628 4.749 4.120 0.001 0.000 0.304 191 V C -1.127 174.763 176.094 -0.340 0.000 1.071 191 V CA -0.141 61.807 62.300 -0.586 0.000 0.894 191 V CB 2.129 33.161 31.823 -1.319 0.000 1.008 191 V HN 1.130 nan 8.190 nan 0.000 0.425 192 T N 6.587 121.000 114.554 -0.235 0.000 2.756 192 T HA 0.630 4.980 4.350 0.001 0.000 0.290 192 T C -0.376 174.238 174.700 -0.142 0.000 0.985 192 T CA -0.226 61.791 62.100 -0.138 0.000 0.955 192 T CB 1.129 69.960 68.868 -0.062 0.000 0.930 192 T HN 1.048 nan 8.240 nan 0.000 0.451 193 V N 2.052 121.891 119.914 -0.124 0.000 3.046 193 V HA 0.812 4.932 4.120 0.001 0.000 0.316 193 V C -3.089 172.969 176.094 -0.061 0.000 1.104 193 V CA -3.452 58.788 62.300 -0.099 0.000 1.006 193 V CB 1.802 33.559 31.823 -0.111 0.000 1.058 193 V HN 0.410 nan 8.190 nan 0.000 0.440 194 P HA 0.245 nan 4.420 nan 0.000 0.268 194 P C 0.748 178.034 177.300 -0.024 0.000 1.205 194 P CA 0.266 63.347 63.100 -0.030 0.000 0.771 194 P CB 0.863 32.548 31.700 -0.025 0.000 0.858 195 S N 0.083 115.773 115.700 -0.017 0.000 2.465 195 S HA -0.090 4.380 4.470 0.001 0.000 0.241 195 S C 0.878 175.472 174.600 -0.009 0.000 1.000 195 S CA 0.928 59.121 58.200 -0.012 0.000 0.964 195 S CB -0.568 62.627 63.200 -0.008 0.000 0.763 195 S HN 0.531 nan 8.310 nan 0.000 0.512 199 R N 1.830 122.328 120.500 -0.002 0.000 2.438 199 R HA 0.410 4.750 4.340 0.001 0.000 0.287 199 R C -2.075 174.229 176.300 0.005 0.000 1.077 199 R CA -0.961 55.143 56.100 0.006 0.000 1.034 199 R CB 0.726 31.030 30.300 0.007 0.000 0.993 199 R HN 0.227 nan 8.270 nan 0.000 0.459 203 E N 2.197 122.406 120.200 0.014 0.000 2.280 203 E HA 0.510 4.861 4.350 0.001 0.000 0.261 203 E C -0.373 176.244 176.600 0.028 0.000 1.088 203 E CA -0.217 56.194 56.400 0.019 0.000 0.915 203 E CB 0.977 30.686 29.700 0.015 0.000 1.141 203 E HN 0.432 nan 8.360 nan 0.000 0.433 204 T N -1.892 112.683 114.554 0.036 0.000 2.824 204 T HA 0.513 4.864 4.350 0.001 0.000 0.280 204 T C -0.408 174.336 174.700 0.074 0.000 0.995 204 T CA -0.840 61.290 62.100 0.051 0.000 1.009 204 T CB 0.897 69.792 68.868 0.046 0.000 0.955 204 T HN 0.104 nan 8.240 nan 0.000 0.452 205 V N 3.597 123.574 119.914 0.105 0.000 2.459 205 V HA 0.692 4.813 4.120 0.001 0.000 0.295 205 V C 0.346 176.579 176.094 0.232 0.000 1.029 205 V CA -0.517 61.892 62.300 0.180 0.000 0.874 205 V CB 1.643 33.569 31.823 0.171 0.000 0.985 205 V HN 1.206 nan 8.190 nan 0.000 0.438 209 N N 3.183 121.641 118.700 -0.404 0.000 2.457 209 N HA 0.505 5.246 4.740 0.001 0.000 0.250 209 N C -0.555 174.809 175.510 -0.242 0.000 0.982 209 N CA -0.229 52.674 53.050 -0.245 0.000 0.941 209 N CB 2.125 40.515 38.487 -0.161 0.000 1.120 209 N HN 0.698 nan 8.380 nan 0.000 0.505 210 V N 0.967 120.754 119.914 -0.211 0.000 2.435 210 V HA 0.757 4.877 4.120 0.001 0.000 0.290 210 V C 0.066 176.075 176.094 -0.143 0.000 1.030 210 V CA -0.840 61.344 62.300 -0.192 0.000 0.881 210 V CB 1.352 33.050 31.823 -0.208 0.000 0.983 210 V HN 0.755 nan 8.190 nan 0.000 0.445 211 A N 3.027 125.771 122.820 -0.126 0.000 2.375 211 A HA 0.594 4.915 4.320 0.001 0.000 0.295 211 A C -0.747 176.803 177.584 -0.056 0.000 1.066 211 A CA -0.471 51.516 52.037 -0.084 0.000 0.722 211 A CB 0.786 19.739 19.000 -0.079 0.000 1.206 211 A HN 0.974 nan 8.150 nan 0.000 0.435 212 H N 6.224 125.200 119.070 -0.157 0.000 2.632 212 H HA 0.252 4.809 4.556 0.001 0.000 0.258 212 H C -1.928 173.342 175.328 -0.097 0.000 1.278 212 H CA -1.935 54.017 56.048 -0.160 0.000 1.352 212 H CB 1.421 31.073 29.762 -0.183 0.000 1.418 212 H HN 0.481 nan 8.280 nan 0.000 0.513 213 P HA -0.228 nan 4.420 nan 0.000 0.217 213 P C 1.374 178.516 177.300 -0.263 0.000 1.151 213 P CA 1.659 64.638 63.100 -0.203 0.000 0.849 213 P CB 0.226 31.829 31.700 -0.162 0.000 0.787 214 A N 0.655 123.192 122.820 -0.472 0.000 1.940 214 A HA -0.163 4.158 4.320 0.001 0.000 0.219 214 A C 2.345 179.799 177.584 -0.217 0.000 1.176 214 A CA 2.520 54.335 52.037 -0.370 0.000 0.631 214 A CB -1.318 17.406 19.000 -0.459 0.000 0.814 214 A HN 0.449 nan 8.150 nan 0.000 0.446 215 S N -2.752 112.827 115.700 -0.201 0.000 2.524 215 S HA 0.246 4.716 4.470 0.001 0.000 0.215 215 S C 0.651 175.264 174.600 0.021 0.000 0.986 215 S CA 0.871 59.104 58.200 0.055 0.000 0.911 215 S CB -0.170 63.218 63.200 0.314 0.000 0.805 215 S HN 0.835 nan 8.310 nan 0.000 0.501 216 S N 0.722 116.399 115.700 -0.039 0.000 3.635 216 S HA -0.127 4.343 4.470 0.001 0.000 0.328 216 S C 0.100 174.696 174.600 -0.007 0.000 1.135 216 S CA 0.905 59.087 58.200 -0.031 0.000 0.942 216 S CB -2.405 60.781 63.200 -0.024 0.000 0.930 216 S HN 0.750 nan 8.310 nan 0.000 0.512 217 T N 1.660 116.225 114.554 0.019 0.000 2.845 217 T HA 0.548 4.899 4.350 0.001 0.000 0.288 217 T C 0.007 174.695 174.700 -0.020 0.000 0.980 217 T CA -0.227 61.880 62.100 0.011 0.000 1.071 217 T CB 1.245 70.134 68.868 0.035 0.000 0.941 217 T HN 0.290 nan 8.240 nan 0.000 0.487 218 K N 2.793 123.171 120.400 -0.037 0.000 2.601 218 K HA 0.610 4.930 4.320 0.001 0.000 0.249 218 K C -1.740 174.823 176.600 -0.063 0.000 0.966 218 K CA -0.487 55.767 56.287 -0.054 0.000 0.827 218 K CB 1.059 33.531 32.500 -0.046 0.000 1.178 218 K HN 0.370 nan 8.250 nan 0.000 0.437 219 V N 2.989 122.851 119.914 -0.086 0.000 2.789 219 V HA 0.525 4.646 4.120 0.001 0.000 0.311 219 V C -1.122 174.907 176.094 -0.109 0.000 1.073 219 V CA -0.916 61.329 62.300 -0.092 0.000 0.921 219 V CB 2.242 34.000 31.823 -0.108 0.000 1.009 219 V HN 0.757 nan 8.190 nan 0.000 0.426 220 D N 3.118 123.464 120.400 -0.090 0.000 2.502 220 D HA 0.473 5.114 4.640 0.001 0.000 0.249 220 D C -0.746 175.509 176.300 -0.075 0.000 1.092 220 D CA -0.576 53.370 54.000 -0.091 0.000 0.839 220 D CB 2.366 43.129 40.800 -0.062 0.000 1.264 220 D HN 0.220 nan 8.370 nan 0.000 0.511 221 K N 1.608 121.955 120.400 -0.089 0.000 2.376 221 K HA 0.287 4.608 4.320 0.001 0.000 0.257 221 K C -0.293 176.302 176.600 -0.009 0.000 0.939 221 K CA -0.616 55.644 56.287 -0.046 0.000 0.809 221 K CB 2.720 35.189 32.500 -0.051 0.000 1.121 221 K HN 0.254 nan 8.250 nan 0.000 0.425 222 K N 4.895 125.309 120.400 0.024 0.000 2.248 222 K HA 0.241 4.562 4.320 0.001 0.000 0.281 222 K C 0.278 176.929 176.600 0.084 0.000 1.054 222 K CA -0.576 55.745 56.287 0.057 0.000 0.903 222 K CB 0.606 33.133 32.500 0.044 0.000 1.077 222 K HN 0.372 nan 8.250 nan 0.000 0.474 227 P HA 0.236 nan 4.420 nan 0.000 0.265 227 P C -0.808 176.511 177.300 0.033 0.000 1.187 227 P CA 0.152 63.272 63.100 0.034 0.000 0.766 227 P CB 0.252 31.968 31.700 0.027 0.000 0.820 228 R N 2.469 122.987 120.500 0.030 0.000 2.500 228 R HA 0.327 4.668 4.340 0.001 0.000 0.275 228 R C 0.170 176.482 176.300 0.020 0.000 1.051 228 R CA 0.070 56.187 56.100 0.027 0.000 1.088 228 R CB 0.476 30.792 30.300 0.026 0.000 1.063 228 R HN 0.680 nan 8.270 nan 0.000 0.511 229 D N 0.430 120.841 120.400 0.018 0.000 4.701 229 D HA 0.008 4.649 4.640 0.001 0.000 0.190 229 D C -0.917 175.391 176.300 0.012 0.000 1.825 229 D CA -0.116 53.892 54.000 0.014 0.000 0.816 229 D CB -0.065 40.744 40.800 0.014 0.000 2.880 229 D HN 0.552 nan 8.370 nan 0.000 0.373 230 C N 0.000 119.307 119.300 0.012 0.000 2.653 230 C HA 0.000 4.460 4.460 0.001 0.000 0.325 230 C CA 0.000 59.025 59.018 0.011 0.000 1.963 230 C CB 0.000 27.745 27.740 0.008 0.000 2.134 230 C HN 0.000 nan 8.230 nan 0.000 0.568