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 3pgd_1_B DATA FIRST_RESID 0 DATA SEQUENCE MGDTRPRFLW QLKFEcHFFN GTERVRLLER CIYNQEESVR FDSDVGEYRA DATA SEQUENCE VTELGRPDAE YWNSQKDLLE QRRAAVDTYc RHNYGVGESF TVQRRVEPKV DATA SEQUENCE TVYPSKTXXX XXXNLLVcSV SGFYPGSIEV RWFRNGQEEK AGVVSTGLIQ DATA SEQUENCE NGDWTFQTLV MLETVPRSGE VYTcQVEHPS VTSPLTVEWR A 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 1 G N 0.942 109.738 108.800 -0.007 0.000 2.887 1 G HA2 0.672 4.634 3.960 0.004 0.000 0.277 1 G HA3 0.672 4.634 3.960 0.004 0.000 0.277 1 G C -0.806 174.088 174.900 -0.010 0.000 1.346 1 G CA 0.011 45.106 45.100 -0.008 0.000 1.058 1 G HN 0.761 nan 8.290 nan 0.000 0.535 2 D N -1.620 118.774 120.400 -0.009 0.000 3.667 2 D HA -0.147 4.496 4.640 0.004 0.000 0.252 2 D C 0.824 177.112 176.300 -0.020 0.000 1.035 2 D CA 0.758 54.752 54.000 -0.011 0.000 1.062 2 D CB -1.294 39.501 40.800 -0.008 0.000 0.948 2 D HN 0.299 nan 8.370 nan 0.000 0.418 3 T N 2.297 116.839 114.554 -0.020 0.000 3.252 3 T HA 0.049 4.402 4.350 0.004 0.000 0.250 3 T C 1.168 175.844 174.700 -0.040 0.000 1.123 3 T CA -0.094 61.989 62.100 -0.030 0.000 1.006 3 T CB -0.090 68.765 68.868 -0.022 0.000 0.992 3 T HN 0.194 nan 8.240 nan 0.000 0.547 4 R N 2.991 123.470 120.500 -0.034 0.000 2.538 4 R HA 0.075 4.417 4.340 0.004 0.000 0.282 4 R C -2.212 174.028 176.300 -0.101 0.000 1.009 4 R CA -1.101 54.976 56.100 -0.039 0.000 1.063 4 R CB 0.048 30.340 30.300 -0.013 0.000 0.945 4 R HN 0.192 nan 8.270 nan 0.000 0.414 5 P HA 0.017 nan 4.420 nan 0.000 0.266 5 P C -0.681 176.276 177.300 -0.570 0.000 1.195 5 P CA 0.097 63.007 63.100 -0.317 0.000 0.768 5 P CB 0.706 32.234 31.700 -0.286 0.000 0.838 6 R N 1.875 122.008 120.500 -0.612 0.000 2.604 6 R HA 0.661 5.003 4.340 0.004 0.000 0.287 6 R C -0.703 175.117 176.300 -0.801 0.000 0.970 6 R CA -0.476 55.296 56.100 -0.547 0.000 0.946 6 R CB 0.545 30.703 30.300 -0.237 0.000 1.127 6 R HN 0.382 nan 8.270 nan 0.000 0.473 7 F N 2.843 122.820 119.950 0.045 0.000 2.518 7 F HA 0.492 5.020 4.527 0.002 0.000 0.323 7 F C -0.751 175.116 175.800 0.112 0.000 1.129 7 F CA -1.066 56.980 58.000 0.076 0.000 0.920 7 F CB 1.553 40.663 39.000 0.183 0.000 1.160 7 F HN 0.113 nan 8.300 nan 0.000 0.440 8 L N 4.405 125.762 121.223 0.223 0.000 2.385 8 L HA 0.549 4.892 4.340 0.004 0.000 0.273 8 L C -1.743 175.360 176.870 0.388 0.000 0.990 8 L CA -0.800 54.166 54.840 0.210 0.000 0.821 8 L CB 1.939 44.032 42.059 0.057 0.000 1.279 8 L HN 0.786 nan 8.230 nan 0.000 0.412 9 W N 6.642 128.043 121.300 0.168 0.000 2.683 9 W HA 0.522 5.183 4.660 0.002 0.000 0.329 9 W C -1.666 174.923 176.519 0.118 0.000 1.037 9 W CA -0.544 56.914 57.345 0.189 0.000 1.232 9 W CB 1.975 31.553 29.460 0.197 0.000 1.390 9 W HN 0.580 nan 8.180 nan 0.000 0.465 10 Q N 5.011 124.496 119.800 -0.524 0.000 2.337 10 Q HA 0.439 4.781 4.340 0.004 0.000 0.270 10 Q C -0.990 174.626 176.000 -0.640 0.000 1.043 10 Q CA -1.002 54.550 55.803 -0.419 0.000 0.794 10 Q CB 3.242 31.841 28.738 -0.233 0.000 1.281 10 Q HN 0.254 nan 8.270 nan 0.000 0.446 11 L N 2.735 123.727 121.223 -0.386 0.000 2.313 11 L HA 0.530 4.872 4.340 0.004 0.000 0.283 11 L C -0.885 175.825 176.870 -0.268 0.000 1.013 11 L CA -0.279 54.347 54.840 -0.358 0.000 0.816 11 L CB 1.481 43.419 42.059 -0.201 0.000 1.236 11 L HN 0.613 nan 8.230 nan 0.000 0.419 12 K N 4.656 124.848 120.400 -0.345 0.000 2.426 12 K HA 0.489 4.812 4.320 0.004 0.000 0.254 12 K C -1.412 174.979 176.600 -0.349 0.000 0.936 12 K CA -0.378 55.782 56.287 -0.211 0.000 0.801 12 K CB 2.060 34.496 32.500 -0.106 0.000 1.139 12 K HN 0.201 nan 8.250 nan 0.000 0.424 13 F N 2.276 122.283 119.950 0.096 0.000 2.347 13 F HA 0.234 4.764 4.527 0.005 0.000 0.366 13 F C 0.132 176.030 175.800 0.163 0.000 1.107 13 F CA -0.668 57.428 58.000 0.160 0.000 1.058 13 F CB 1.238 40.368 39.000 0.216 0.000 1.236 13 F HN 0.320 nan 8.300 nan 0.000 0.456 14 E N 2.817 123.169 120.200 0.253 0.000 2.055 14 E HA 0.300 4.652 4.350 0.004 0.000 0.274 14 E C -0.999 175.640 176.600 0.064 0.000 0.949 14 E CA -0.564 55.893 56.400 0.095 0.000 0.775 14 E CB 1.000 30.748 29.700 0.081 0.000 1.097 14 E HN 0.460 nan 8.360 nan 0.000 0.404 15 c N 4.300 122.859 118.600 -0.069 0.000 2.349 15 c HA 0.164 4.736 4.570 0.004 0.000 0.348 15 c C 0.243 173.985 174.090 -0.581 0.000 1.223 15 c CA -0.540 55.616 56.329 -0.288 0.000 1.746 15 c CB -1.024 41.298 42.510 -0.313 0.000 2.360 15 c HN 0.646 nan 8.230 nan 0.000 0.533 16 H N 3.156 121.924 119.070 -0.502 0.000 2.519 16 H HA 0.349 4.907 4.556 0.004 0.000 0.316 16 H C -0.720 174.098 175.328 -0.850 0.000 1.065 16 H CA 0.015 55.746 56.048 -0.528 0.000 1.264 16 H CB 0.860 30.449 29.762 -0.289 0.000 1.413 16 H HN 0.512 nan 8.280 nan 0.000 0.465 17 F N 3.004 122.719 119.950 -0.392 0.000 2.443 17 F HA 0.360 4.890 4.527 0.004 0.000 0.335 17 F C -0.299 175.116 175.800 -0.641 0.000 1.104 17 F CA -0.805 56.983 58.000 -0.353 0.000 1.013 17 F CB 1.021 39.990 39.000 -0.052 0.000 1.136 17 F HN 0.324 nan 8.300 nan 0.000 0.470 18 F N 1.863 121.927 119.950 0.188 0.000 2.507 18 F HA 0.368 4.897 4.527 0.003 0.000 0.328 18 F C -0.120 175.723 175.800 0.071 0.000 1.136 18 F CA -1.454 56.612 58.000 0.110 0.000 0.930 18 F CB 1.322 40.359 39.000 0.060 0.000 1.166 18 F HN 0.440 nan 8.300 nan 0.000 0.436 19 N N 2.235 121.058 118.700 0.204 0.000 2.696 19 N HA -0.188 4.554 4.740 0.004 0.000 0.256 19 N C 0.745 176.286 175.510 0.052 0.000 1.031 19 N CA 1.108 54.225 53.050 0.112 0.000 0.730 19 N CB -1.010 37.535 38.487 0.097 0.000 0.894 19 N HN 1.209 nan 8.380 nan 0.000 0.544 20 G N 0.209 109.026 108.800 0.028 0.000 2.622 20 G HA2 -0.453 3.509 3.960 0.004 0.000 0.307 20 G HA3 -0.453 3.509 3.960 0.004 0.000 0.307 20 G C 0.987 175.710 174.900 -0.295 0.000 1.226 20 G CA 1.050 46.038 45.100 -0.186 0.000 0.997 20 G HN 0.401 nan 8.290 nan 0.000 0.551 21 T N 2.206 116.544 114.554 -0.360 0.000 3.113 21 T HA 0.329 4.681 4.350 0.004 0.000 0.263 21 T C 2.497 177.181 174.700 -0.027 0.000 1.143 21 T CA 2.548 64.524 62.100 -0.207 0.000 1.090 21 T CB -0.471 68.276 68.868 -0.201 0.000 0.922 21 T HN 1.045 nan 8.240 nan 0.000 0.521 22 E N 2.037 122.240 120.200 0.005 0.000 2.023 22 E HA -0.071 4.281 4.350 0.004 0.000 0.196 22 E C 1.455 178.102 176.600 0.078 0.000 1.003 22 E CA 1.009 57.434 56.400 0.041 0.000 0.809 22 E CB -0.187 29.543 29.700 0.049 0.000 0.755 22 E HN 0.446 nan 8.360 nan 0.000 0.449 23 R N -0.680 119.915 120.500 0.159 0.000 2.480 23 R HA 0.533 4.875 4.340 0.004 0.000 0.306 23 R C -1.739 174.735 176.300 0.290 0.000 0.958 23 R CA -0.375 55.843 56.100 0.198 0.000 0.861 23 R CB 2.024 32.427 30.300 0.171 0.000 1.171 23 R HN 0.249 nan 8.270 nan 0.000 0.445 24 V N 4.468 124.476 119.914 0.158 0.000 2.680 24 V HA 0.569 4.691 4.120 0.004 0.000 0.309 24 V C -0.355 175.783 176.094 0.073 0.000 1.052 24 V CA -0.853 61.481 62.300 0.057 0.000 0.908 24 V CB 2.007 33.807 31.823 -0.037 0.000 1.001 24 V HN 0.687 nan 8.190 nan 0.000 0.431 25 R N 3.184 123.718 120.500 0.058 0.000 2.628 25 R HA 0.716 5.058 4.340 0.004 0.000 0.288 25 R C -2.062 174.277 176.300 0.065 0.000 0.980 25 R CA -0.724 55.417 56.100 0.067 0.000 0.891 25 R CB 1.960 32.320 30.300 0.099 0.000 1.188 25 R HN 0.578 nan 8.270 nan 0.000 0.450 26 L N 4.646 125.920 121.223 0.086 0.000 2.341 26 L HA 0.533 4.876 4.340 0.004 0.000 0.278 26 L C -1.883 175.088 176.870 0.168 0.000 1.005 26 L CA -0.645 54.301 54.840 0.178 0.000 0.818 26 L CB 1.655 43.875 42.059 0.269 0.000 1.259 26 L HN 0.547 nan 8.230 nan 0.000 0.418 27 L N 4.659 126.019 121.223 0.228 0.000 2.377 27 L HA 0.472 4.815 4.340 0.004 0.000 0.270 27 L C -0.511 176.474 176.870 0.192 0.000 0.991 27 L CA -0.072 54.866 54.840 0.164 0.000 0.851 27 L CB 1.544 43.696 42.059 0.155 0.000 1.218 27 L HN 0.742 nan 8.230 nan 0.000 0.420 28 E N 4.674 124.998 120.200 0.206 0.000 2.081 28 E HA 0.426 4.778 4.350 0.004 0.000 0.281 28 E C -0.780 175.827 176.600 0.013 0.000 0.986 28 E CA -0.568 55.861 56.400 0.048 0.000 0.796 28 E CB 0.592 30.394 29.700 0.170 0.000 1.085 28 E HN 0.450 nan 8.360 nan 0.000 0.398 29 R N 3.286 123.721 120.500 -0.107 0.000 2.445 29 R HA 0.448 4.790 4.340 0.004 0.000 0.308 29 R C -0.988 175.216 176.300 -0.161 0.000 0.961 29 R CA -0.686 55.376 56.100 -0.063 0.000 0.862 29 R CB 1.456 31.726 30.300 -0.050 0.000 1.144 29 R HN 0.440 nan 8.270 nan 0.000 0.447 30 C N 4.226 123.476 119.300 -0.084 0.000 2.298 30 C HA 0.584 5.046 4.460 0.004 0.000 0.323 30 C C -0.247 174.548 174.990 -0.325 0.000 1.284 30 C CA -0.797 58.056 59.018 -0.274 0.000 1.577 30 C CB -0.349 27.477 27.740 0.142 0.000 2.249 30 C HN 0.704 nan 8.230 nan 0.000 0.497 31 I N 3.469 123.657 120.570 -0.637 0.000 2.478 31 I HA 0.296 4.469 4.170 0.004 0.000 0.287 31 I C -0.739 175.289 176.117 -0.149 0.000 1.042 31 I CA -0.401 60.736 61.300 -0.272 0.000 1.067 31 I CB 0.977 38.860 38.000 -0.196 0.000 1.233 31 I HN 0.587 nan 8.210 nan 0.000 0.431 32 Y N 6.723 127.080 120.300 0.095 0.000 2.331 32 Y HA 0.393 4.945 4.550 0.003 0.000 0.338 32 Y C 0.621 176.628 175.900 0.178 0.000 0.992 32 Y CA -0.914 57.375 58.100 0.315 0.000 1.121 32 Y CB 0.799 39.529 38.460 0.450 0.000 1.184 32 Y HN 0.644 nan 8.280 nan 0.000 0.469 33 N N 5.204 123.704 118.700 -0.334 0.000 2.714 33 N HA -0.313 4.430 4.740 0.004 0.000 0.252 33 N C 0.427 175.855 175.510 -0.137 0.000 1.014 33 N CA 1.586 54.436 53.050 -0.334 0.000 0.735 33 N CB -0.943 37.220 38.487 -0.541 0.000 0.924 33 N HN 0.951 nan 8.380 nan 0.000 0.540 34 Q N -2.516 117.241 119.800 -0.072 0.000 2.324 34 Q HA -0.274 4.068 4.340 0.004 0.000 0.200 34 Q C -1.226 174.766 176.000 -0.013 0.000 0.645 34 Q CA 1.700 57.478 55.803 -0.041 0.000 1.377 34 Q CB -0.729 27.984 28.738 -0.041 0.000 1.486 34 Q HN 0.699 nan 8.270 nan 0.000 0.796 35 E N 1.334 121.545 120.200 0.018 0.000 2.151 35 E HA 0.259 4.611 4.350 0.004 0.000 0.275 35 E C -0.656 175.989 176.600 0.074 0.000 0.936 35 E CA -0.370 56.062 56.400 0.053 0.000 0.777 35 E CB 1.420 31.168 29.700 0.081 0.000 1.108 35 E HN 0.214 nan 8.360 nan 0.000 0.401 36 E N 1.788 122.015 120.200 0.046 0.000 2.344 36 E HA 0.013 4.366 4.350 0.004 0.000 0.270 36 E C 0.198 176.855 176.600 0.095 0.000 1.021 36 E CA 0.150 56.576 56.400 0.044 0.000 0.887 36 E CB 0.603 30.319 29.700 0.026 0.000 0.997 36 E HN 0.565 nan 8.360 nan 0.000 0.429 37 S N 3.062 118.843 115.700 0.135 0.000 2.575 37 S HA 0.185 4.658 4.470 0.004 0.000 0.230 37 S C 0.163 174.860 174.600 0.161 0.000 1.062 37 S CA -0.119 58.180 58.200 0.166 0.000 0.913 37 S CB 1.105 64.449 63.200 0.240 0.000 0.837 37 S HN 0.351 nan 8.310 nan 0.000 0.487 38 V N 2.042 122.074 119.914 0.197 0.000 3.023 38 V HA 0.755 4.878 4.120 0.004 0.000 0.294 38 V C -2.180 174.092 176.094 0.297 0.000 1.324 38 V CA -0.910 61.539 62.300 0.248 0.000 0.979 38 V CB 2.265 34.259 31.823 0.285 0.000 1.093 38 V HN 0.786 nan 8.190 nan 0.000 0.434 39 R N 4.317 125.006 120.500 0.314 0.000 2.799 39 R HA 0.741 5.083 4.340 0.004 0.000 0.270 39 R C -1.879 174.593 176.300 0.287 0.000 1.010 39 R CA -0.719 55.551 56.100 0.284 0.000 0.916 39 R CB 1.791 32.167 30.300 0.126 0.000 1.228 39 R HN 0.713 nan 8.270 nan 0.000 0.469 40 F N 1.766 121.703 119.950 -0.021 0.000 2.427 40 F HA 0.402 4.931 4.527 0.004 0.000 0.348 40 F C -1.110 174.613 175.800 -0.128 0.000 1.125 40 F CA -0.842 56.973 58.000 -0.309 0.000 0.989 40 F CB 1.595 40.126 39.000 -0.781 0.000 1.165 40 F HN 0.617 nan 8.300 nan 0.000 0.442 41 D N 3.585 123.526 120.400 -0.764 0.000 2.349 41 D HA 0.133 4.775 4.640 0.004 0.000 0.232 41 D C 1.044 176.812 176.300 -0.886 0.000 1.071 41 D CA 0.071 53.720 54.000 -0.585 0.000 0.832 41 D CB 1.899 42.515 40.800 -0.308 0.000 1.086 41 D HN 0.603 nan 8.370 nan 0.000 0.504 42 S N 2.999 118.318 115.700 -0.634 0.000 2.400 42 S HA -0.215 4.258 4.470 0.004 0.000 0.232 42 S C 1.163 175.609 174.600 -0.257 0.000 1.025 42 S CA 1.032 58.992 58.200 -0.399 0.000 0.993 42 S CB -0.038 63.143 63.200 -0.032 0.000 0.808 42 S HN 0.434 nan 8.310 nan 0.000 0.478 43 D N 0.982 121.252 120.400 -0.217 0.000 2.218 43 D HA 0.009 4.651 4.640 0.004 0.000 0.204 43 D C 1.920 178.124 176.300 -0.159 0.000 0.976 43 D CA 0.874 54.785 54.000 -0.149 0.000 0.853 43 D CB -0.221 40.504 40.800 -0.124 0.000 0.939 43 D HN 0.412 nan 8.370 nan 0.000 0.481 44 V N -0.698 119.075 119.914 -0.236 0.000 2.725 44 V HA 0.143 4.265 4.120 0.004 0.000 0.247 44 V C 1.827 177.820 176.094 -0.169 0.000 1.058 44 V CA 1.095 63.283 62.300 -0.187 0.000 1.080 44 V CB -0.077 31.637 31.823 -0.183 0.000 0.713 44 V HN 0.363 nan 8.190 nan 0.000 0.465 45 G N 1.312 109.937 108.800 -0.292 0.000 2.143 45 G HA2 -0.249 3.713 3.960 0.004 0.000 0.249 45 G HA3 -0.249 3.713 3.960 0.004 0.000 0.249 45 G C 0.102 175.102 174.900 0.166 0.000 0.981 45 G CA 0.604 45.667 45.100 -0.061 0.000 0.665 45 G HN 0.782 nan 8.290 nan 0.000 0.528 46 E N -1.551 118.677 120.200 0.046 0.000 2.409 46 E HA 0.536 4.889 4.350 0.004 0.000 0.280 46 E C -0.961 175.756 176.600 0.194 0.000 1.079 46 E CA -1.348 55.204 56.400 0.254 0.000 0.840 46 E CB 0.537 30.353 29.700 0.194 0.000 1.309 46 E HN 0.142 nan 8.360 nan 0.000 0.447 47 Y N 0.718 121.244 120.300 0.377 0.000 2.497 47 Y HA 0.319 4.871 4.550 0.003 0.000 0.334 47 Y C 0.591 176.605 175.900 0.191 0.000 1.199 47 Y CA 0.138 58.437 58.100 0.332 0.000 1.425 47 Y CB 0.728 39.426 38.460 0.397 0.000 1.291 47 Y HN 0.185 nan 8.280 nan 0.000 0.562 48 R N 1.418 122.098 120.500 0.300 0.000 2.673 48 R HA 0.617 4.959 4.340 0.004 0.000 0.281 48 R C -0.979 175.426 176.300 0.174 0.000 0.991 48 R CA -1.223 54.983 56.100 0.177 0.000 0.896 48 R CB 1.900 32.255 30.300 0.093 0.000 1.201 48 R HN 0.741 nan 8.270 nan 0.000 0.457 49 A N 1.971 124.865 122.820 0.122 0.000 2.401 49 A HA 0.326 4.648 4.320 0.004 0.000 0.259 49 A C 0.935 178.569 177.584 0.084 0.000 1.103 49 A CA -0.338 51.758 52.037 0.098 0.000 0.789 49 A CB 0.528 19.564 19.000 0.061 0.000 1.035 49 A HN 0.484 nan 8.150 nan 0.000 0.491 50 V N 1.871 121.838 119.914 0.090 0.000 2.922 50 V HA 0.068 4.191 4.120 0.004 0.000 0.242 50 V C 1.361 177.493 176.094 0.063 0.000 1.094 50 V CA 1.831 64.175 62.300 0.072 0.000 1.106 50 V CB -0.460 31.409 31.823 0.077 0.000 0.799 50 V HN 1.057 nan 8.190 nan 0.000 0.474 51 T N -3.550 111.046 114.554 0.070 0.000 2.858 51 T HA 0.406 4.759 4.350 0.004 0.000 0.285 51 T C 0.672 175.401 174.700 0.049 0.000 1.052 51 T CA -0.464 61.672 62.100 0.061 0.000 1.009 51 T CB 2.256 71.171 68.868 0.077 0.000 1.241 51 T HN 0.096 nan 8.240 nan 0.000 0.542 52 E N -0.083 120.139 120.200 0.038 0.000 2.085 52 E HA -0.063 4.290 4.350 0.004 0.000 0.194 52 E C 1.967 178.573 176.600 0.010 0.000 0.994 52 E CA 0.983 57.395 56.400 0.020 0.000 0.801 52 E CB -0.348 29.361 29.700 0.015 0.000 0.743 52 E HN 0.482 nan 8.360 nan 0.000 0.453 53 L N 0.092 121.329 121.223 0.024 0.000 2.263 53 L HA -0.170 4.172 4.340 0.004 0.000 0.216 53 L C 2.170 179.031 176.870 -0.015 0.000 1.111 53 L CA 1.049 55.891 54.840 0.004 0.000 0.773 53 L CB -0.327 41.759 42.059 0.046 0.000 0.906 53 L HN 0.249 nan 8.230 nan 0.000 0.439 54 G N -1.600 107.210 108.800 0.015 0.000 2.887 54 G HA2 -0.068 3.894 3.960 0.004 0.000 0.211 54 G HA3 -0.068 3.894 3.960 0.004 0.000 0.211 54 G C 1.592 176.466 174.900 -0.044 0.000 1.152 54 G CA -0.283 44.822 45.100 0.007 0.000 0.769 54 G HN 0.168 nan 8.290 nan 0.000 0.541 55 R N 0.808 121.287 120.500 -0.034 0.000 2.096 55 R HA -0.095 4.247 4.340 0.004 0.000 0.240 55 R C -0.225 176.026 176.300 -0.081 0.000 1.139 55 R CA 1.918 57.997 56.100 -0.035 0.000 0.952 55 R CB -0.666 29.620 30.300 -0.023 0.000 0.854 55 R HN 0.265 nan 8.270 nan 0.000 0.436 56 P HA -0.150 nan 4.420 nan 0.000 0.216 56 P C 0.183 177.331 177.300 -0.254 0.000 1.150 56 P CA 1.439 64.439 63.100 -0.167 0.000 0.837 56 P CB -0.045 31.537 31.700 -0.198 0.000 0.786 57 D N -0.610 119.546 120.400 -0.406 0.000 2.137 57 D HA -0.061 4.582 4.640 0.004 0.000 0.202 57 D C 2.020 177.916 176.300 -0.674 0.000 0.970 57 D CA 1.255 54.724 54.000 -0.885 0.000 0.837 57 D CB -0.594 39.444 40.800 -1.270 0.000 0.981 57 D HN 0.055 nan 8.370 nan 0.000 0.475 58 A N 1.999 124.668 122.820 -0.251 0.000 1.859 58 A HA -0.281 4.041 4.320 0.004 0.000 0.217 58 A C 2.115 179.726 177.584 0.045 0.000 1.198 58 A CA 1.949 54.005 52.037 0.032 0.000 0.629 58 A CB -0.796 18.267 19.000 0.104 0.000 0.830 58 A HN 0.244 nan 8.150 nan 0.000 0.446 59 E N -1.826 118.376 120.200 0.003 0.000 2.058 59 E HA -0.240 4.112 4.350 0.004 0.000 0.194 59 E C 2.003 178.643 176.600 0.067 0.000 0.997 59 E CA 1.594 58.019 56.400 0.043 0.000 0.801 59 E CB -0.405 29.308 29.700 0.023 0.000 0.746 59 E HN 0.769 nan 8.360 nan 0.000 0.450 60 Y N 0.276 120.487 120.300 -0.149 0.000 2.224 60 Y HA -0.207 4.345 4.550 0.004 0.000 0.289 60 Y C 1.631 177.548 175.900 0.028 0.000 1.146 60 Y CA 1.174 59.197 58.100 -0.129 0.000 1.182 60 Y CB -0.176 38.114 38.460 -0.282 0.000 0.983 60 Y HN 0.108 nan 8.280 nan 0.000 0.524 61 W N 0.348 121.503 121.300 -0.241 0.000 2.494 61 W HA -0.047 4.615 4.660 0.004 0.000 0.286 61 W C 2.113 178.557 176.519 -0.125 0.000 1.218 61 W CA 0.743 57.870 57.345 -0.363 0.000 1.313 61 W CB -1.307 27.806 29.460 -0.578 0.000 1.105 61 W HN 0.097 nan 8.180 nan 0.000 0.561 62 N N 0.519 119.356 118.700 0.227 0.000 2.120 62 N HA -0.167 4.576 4.740 0.004 0.000 0.188 62 N C 1.867 177.449 175.510 0.120 0.000 1.024 62 N CA 2.136 55.320 53.050 0.223 0.000 0.852 62 N CB -0.932 37.683 38.487 0.212 0.000 1.003 62 N HN 0.091 nan 8.380 nan 0.000 0.424 63 S N -0.035 115.710 115.700 0.075 0.000 2.500 63 S HA -0.086 4.386 4.470 0.004 0.000 0.239 63 S C 0.731 175.341 174.600 0.017 0.000 0.989 63 S CA 0.521 58.750 58.200 0.048 0.000 0.951 63 S CB -0.224 63.011 63.200 0.060 0.000 0.759 63 S HN 0.309 nan 8.310 nan 0.000 0.523 64 Q N 0.981 120.776 119.800 -0.009 0.000 2.901 64 Q HA 0.311 4.653 4.340 0.004 0.000 0.265 64 Q C 0.499 176.499 176.000 -0.001 0.000 1.263 64 Q CA -0.572 55.213 55.803 -0.030 0.000 1.088 64 Q CB 0.732 29.412 28.738 -0.098 0.000 1.339 64 Q HN 0.223 nan 8.270 nan 0.000 0.546 65 K N 1.101 121.510 120.400 0.016 0.000 2.281 65 K HA -0.183 4.140 4.320 0.004 0.000 0.203 65 K C 1.177 177.782 176.600 0.008 0.000 1.046 65 K CA 1.160 57.462 56.287 0.025 0.000 0.938 65 K CB 0.097 32.614 32.500 0.028 0.000 0.737 65 K HN 0.641 nan 8.250 nan 0.000 0.458 66 D N 0.553 120.948 120.400 -0.007 0.000 2.224 66 D HA -0.143 4.499 4.640 0.004 0.000 0.205 66 D C 1.969 178.248 176.300 -0.036 0.000 0.965 66 D CA 0.617 54.606 54.000 -0.018 0.000 0.852 66 D CB -0.367 40.421 40.800 -0.021 0.000 0.947 66 D HN 0.183 nan 8.370 nan 0.000 0.494 67 L N 0.075 121.270 121.223 -0.046 0.000 2.095 67 L HA -0.009 4.334 4.340 0.004 0.000 0.204 67 L C 2.860 179.680 176.870 -0.083 0.000 1.080 67 L CA 0.365 55.159 54.840 -0.077 0.000 0.759 67 L CB -0.343 41.656 42.059 -0.101 0.000 0.914 67 L HN -0.031 nan 8.230 nan 0.000 0.439 68 L N -0.229 120.976 121.223 -0.030 0.000 2.081 68 L HA -0.275 4.067 4.340 0.004 0.000 0.212 68 L C 2.536 179.373 176.870 -0.054 0.000 1.080 68 L CA 1.461 56.282 54.840 -0.033 0.000 0.754 68 L CB -0.412 41.687 42.059 0.067 0.000 0.893 68 L HN 0.367 nan 8.230 nan 0.000 0.433 69 E N -0.786 119.398 120.200 -0.027 0.000 2.072 69 E HA -0.241 4.111 4.350 0.004 0.000 0.190 69 E C 2.162 178.736 176.600 -0.043 0.000 0.982 69 E CA 0.665 57.056 56.400 -0.016 0.000 0.803 69 E CB -0.038 29.660 29.700 -0.004 0.000 0.755 69 E HN 0.395 nan 8.360 nan 0.000 0.453 70 Q N 1.082 120.840 119.800 -0.071 0.000 2.077 70 Q HA -0.242 4.101 4.340 0.004 0.000 0.206 70 Q C 2.102 178.029 176.000 -0.122 0.000 0.989 70 Q CA 1.433 57.182 55.803 -0.090 0.000 0.853 70 Q CB -0.008 28.665 28.738 -0.109 0.000 0.907 70 Q HN 0.097 nan 8.270 nan 0.000 0.418 71 R N 0.366 120.736 120.500 -0.216 0.000 2.080 71 R HA -0.079 4.263 4.340 0.004 0.000 0.236 71 R C 2.417 178.634 176.300 -0.139 0.000 1.137 71 R CA 1.542 57.422 56.100 -0.368 0.000 0.943 71 R CB -0.683 29.043 30.300 -0.957 0.000 0.846 71 R HN 0.375 nan 8.270 nan 0.000 0.431 72 R N 0.171 120.662 120.500 -0.015 0.000 2.105 72 R HA -0.083 4.260 4.340 0.004 0.000 0.239 72 R C 2.127 178.492 176.300 0.108 0.000 1.135 72 R CA 1.461 57.662 56.100 0.167 0.000 0.967 72 R CB -0.368 30.019 30.300 0.145 0.000 0.861 72 R HN 0.207 nan 8.270 nan 0.000 0.442 73 A N 0.946 123.795 122.820 0.050 0.000 2.119 73 A HA 0.049 4.371 4.320 0.004 0.000 0.217 73 A C 2.264 179.892 177.584 0.072 0.000 1.153 73 A CA 1.136 53.203 52.037 0.050 0.000 0.692 73 A CB -0.302 18.711 19.000 0.022 0.000 0.799 73 A HN 0.368 nan 8.150 nan 0.000 0.458 74 A N 0.298 123.164 122.820 0.076 0.000 2.019 74 A HA -0.035 4.287 4.320 0.004 0.000 0.219 74 A C 2.259 179.963 177.584 0.200 0.000 1.164 74 A CA 1.865 53.977 52.037 0.123 0.000 0.644 74 A CB -1.235 17.816 19.000 0.084 0.000 0.805 74 A HN 1.191 nan 8.150 nan 0.000 0.449 75 V N -2.055 117.959 119.914 0.167 0.000 2.453 75 V HA -0.261 3.861 4.120 0.004 0.000 0.252 75 V C 1.579 177.746 176.094 0.122 0.000 1.068 75 V CA 2.575 64.954 62.300 0.131 0.000 1.070 75 V CB -0.669 31.214 31.823 0.101 0.000 0.664 75 V HN 0.497 nan 8.190 nan 0.000 0.461 76 D N 0.900 121.370 120.400 0.118 0.000 2.269 76 D HA -0.025 4.617 4.640 0.004 0.000 0.220 76 D C 2.432 178.816 176.300 0.141 0.000 0.962 76 D CA 1.891 55.960 54.000 0.114 0.000 0.884 76 D CB -0.092 40.759 40.800 0.085 0.000 1.023 76 D HN 0.719 nan 8.370 nan 0.000 0.484 77 T N -1.719 112.912 114.554 0.128 0.000 3.055 77 T HA -0.091 4.262 4.350 0.004 0.000 0.265 77 T C 1.558 176.359 174.700 0.168 0.000 1.111 77 T CA 0.627 62.791 62.100 0.107 0.000 1.118 77 T CB 0.071 68.966 68.868 0.046 0.000 0.909 77 T HN 0.133 nan 8.240 nan 0.000 0.501 78 Y N -0.397 119.944 120.300 0.069 0.000 3.105 78 Y HA 0.301 4.853 4.550 0.004 0.000 0.216 78 Y C 2.309 178.313 175.900 0.174 0.000 0.943 78 Y CA -0.805 57.339 58.100 0.073 0.000 1.535 78 Y CB -0.212 38.239 38.460 -0.015 0.000 1.475 78 Y HN 0.145 nan 8.280 nan 0.000 0.435 79 c N 2.188 120.789 118.600 0.002 0.000 2.440 79 c HA -0.146 4.426 4.570 0.004 0.000 0.282 79 c C 2.674 176.928 174.090 0.273 0.000 1.223 79 c CA 1.895 58.218 56.329 -0.010 0.000 1.744 79 c CB -1.223 41.263 42.510 -0.039 0.000 2.061 79 c HN 0.549 nan 8.230 nan 0.000 0.456 80 R N -0.448 120.206 120.500 0.256 0.000 2.081 80 R HA -0.162 4.180 4.340 0.004 0.000 0.235 80 R C 2.118 178.535 176.300 0.194 0.000 1.131 80 R CA 1.950 58.200 56.100 0.250 0.000 0.960 80 R CB -0.719 29.669 30.300 0.147 0.000 0.856 80 R HN 0.748 nan 8.270 nan 0.000 0.436 81 H N 1.078 120.210 119.070 0.103 0.000 2.289 81 H HA -0.117 4.441 4.556 0.004 0.000 0.296 81 H C 1.821 177.189 175.328 0.066 0.000 1.091 81 H CA 2.093 58.188 56.048 0.078 0.000 1.274 81 H CB -0.029 29.779 29.762 0.076 0.000 1.364 81 H HN 0.090 nan 8.280 nan 0.000 0.490 82 N N -0.442 118.343 118.700 0.142 0.000 2.120 82 N HA -0.189 4.553 4.740 0.004 0.000 0.188 82 N C 1.708 177.186 175.510 -0.053 0.000 1.024 82 N CA 1.303 54.378 53.050 0.041 0.000 0.852 82 N CB -0.833 37.641 38.487 -0.021 0.000 1.003 82 N HN 0.432 nan 8.380 nan 0.000 0.424 83 Y N 1.474 121.681 120.300 -0.155 0.000 2.069 83 Y HA -0.245 4.307 4.550 0.004 0.000 0.278 83 Y C 2.362 178.081 175.900 -0.302 0.000 1.175 83 Y CA 2.160 60.027 58.100 -0.388 0.000 1.134 83 Y CB -0.865 37.236 38.460 -0.599 0.000 0.965 83 Y HN 0.077 nan 8.280 nan 0.000 0.498 84 G N -0.795 108.039 108.800 0.057 0.000 2.469 84 G HA2 -0.267 3.695 3.960 0.004 0.000 0.219 84 G HA3 -0.267 3.695 3.960 0.004 0.000 0.219 84 G C 1.681 176.504 174.900 -0.129 0.000 1.150 84 G CA 1.680 46.764 45.100 -0.027 0.000 0.763 84 G HN 0.395 nan 8.290 nan 0.000 0.561 85 V N 0.953 120.761 119.914 -0.176 0.000 2.626 85 V HA 0.035 4.158 4.120 0.004 0.000 0.252 85 V C 2.814 178.876 176.094 -0.054 0.000 1.067 85 V CA 1.879 64.118 62.300 -0.101 0.000 1.081 85 V CB -0.454 31.321 31.823 -0.080 0.000 0.686 85 V HN 0.469 nan 8.190 nan 0.000 0.468 86 G N -0.833 107.802 108.800 -0.274 0.000 2.762 86 G HA2 -0.061 3.902 3.960 0.004 0.000 0.209 86 G HA3 -0.061 3.902 3.960 0.004 0.000 0.209 86 G C 1.302 175.624 174.900 -0.963 0.000 1.134 86 G CA 0.566 45.242 45.100 -0.706 0.000 0.781 86 G HN 0.523 nan 8.290 nan 0.000 0.528 87 E N 1.726 121.551 120.200 -0.625 0.000 2.095 87 E HA -0.344 4.009 4.350 0.004 0.000 0.212 87 E C 2.567 178.937 176.600 -0.382 0.000 1.044 87 E CA 2.382 58.463 56.400 -0.532 0.000 0.857 87 E CB -0.409 29.101 29.700 -0.316 0.000 0.764 87 E HN 0.386 nan 8.360 nan 0.000 0.462 88 S N -0.142 115.420 115.700 -0.230 0.000 2.400 88 S HA -0.243 4.229 4.470 0.004 0.000 0.234 88 S C 1.654 176.239 174.600 -0.025 0.000 1.049 88 S CA 1.845 60.010 58.200 -0.059 0.000 1.039 88 S CB -0.849 62.396 63.200 0.074 0.000 0.856 88 S HN 0.562 nan 8.310 nan 0.000 0.465 89 F N 0.430 120.294 119.950 -0.144 0.000 2.706 89 F HA 0.493 5.022 4.527 0.004 0.000 0.313 89 F C 1.628 177.287 175.800 -0.236 0.000 1.096 89 F CA 0.048 57.932 58.000 -0.194 0.000 1.219 89 F CB -0.156 38.696 39.000 -0.246 0.000 1.051 89 F HN 0.349 nan 8.300 nan 0.000 0.568 90 T N -3.202 111.057 114.554 -0.492 0.000 3.330 90 T HA 0.113 4.465 4.350 0.004 0.000 0.240 90 T C 1.580 176.283 174.700 0.005 0.000 0.988 90 T CA 0.882 62.850 62.100 -0.220 0.000 1.253 90 T CB -0.757 67.923 68.868 -0.313 0.000 1.163 90 T HN -0.047 nan 8.240 nan 0.000 0.382 91 V N 2.362 122.168 119.914 -0.180 0.000 2.392 91 V HA -0.106 4.017 4.120 0.004 0.000 0.249 91 V C 2.179 178.272 176.094 -0.001 0.000 1.059 91 V CA 2.095 64.327 62.300 -0.113 0.000 1.051 91 V CB -0.795 30.870 31.823 -0.264 0.000 0.658 91 V HN 0.607 nan 8.190 nan 0.000 0.455 92 Q N -1.018 118.774 119.800 -0.014 0.000 2.188 92 Q HA 0.191 4.534 4.340 0.004 0.000 0.212 92 Q C 0.805 176.858 176.000 0.088 0.000 0.846 92 Q CA -0.260 55.561 55.803 0.029 0.000 0.989 92 Q CB 0.415 29.151 28.738 -0.004 0.000 1.114 92 Q HN 0.493 nan 8.270 nan 0.000 0.488 93 R N 1.674 122.271 120.500 0.160 0.000 2.489 93 R HA 0.120 4.463 4.340 0.004 0.000 0.287 93 R C -0.744 175.760 176.300 0.340 0.000 1.053 93 R CA 0.195 56.423 56.100 0.213 0.000 1.036 93 R CB 0.517 30.918 30.300 0.168 0.000 0.966 93 R HN -0.078 nan 8.270 nan 0.000 0.432 94 R N 4.032 124.685 120.500 0.256 0.000 2.502 94 R HA 0.341 4.683 4.340 0.004 0.000 0.298 94 R C -1.447 175.010 176.300 0.262 0.000 1.018 94 R CA -0.775 55.493 56.100 0.281 0.000 0.899 94 R CB 1.983 32.391 30.300 0.180 0.000 1.181 94 R HN 0.354 nan 8.270 nan 0.000 0.444 95 V N 1.851 121.971 119.914 0.342 0.000 2.540 95 V HA 0.302 4.424 4.120 0.004 0.000 0.302 95 V C 0.324 176.551 176.094 0.221 0.000 1.035 95 V CA -0.987 61.461 62.300 0.247 0.000 0.873 95 V CB 2.357 34.319 31.823 0.233 0.000 0.992 95 V HN 0.611 nan 8.190 nan 0.000 0.428 96 E N 5.611 125.896 120.200 0.141 0.000 2.344 96 E HA 0.272 4.624 4.350 0.004 0.000 0.270 96 E C -2.390 174.240 176.600 0.051 0.000 1.021 96 E CA -1.542 54.903 56.400 0.076 0.000 0.887 96 E CB 1.108 30.847 29.700 0.065 0.000 0.997 96 E HN 0.435 nan 8.360 nan 0.000 0.429 97 P HA 0.016 nan 4.420 nan 0.000 0.269 97 P C -1.334 175.976 177.300 0.016 0.000 1.215 97 P CA 0.058 63.154 63.100 -0.007 0.000 0.780 97 P CB 0.471 32.002 31.700 -0.281 0.000 0.898 98 K N 1.692 122.130 120.400 0.062 0.000 2.235 98 K HA 0.477 4.800 4.320 0.004 0.000 0.266 98 K C -1.360 175.261 176.600 0.034 0.000 0.980 98 K CA -0.697 55.618 56.287 0.046 0.000 0.849 98 K CB 0.736 33.275 32.500 0.065 0.000 1.098 98 K HN 0.129 nan 8.250 nan 0.000 0.445 99 V N 3.277 123.198 119.914 0.012 0.000 2.513 99 V HA 0.567 4.690 4.120 0.004 0.000 0.299 99 V C -0.295 175.819 176.094 0.034 0.000 1.035 99 V CA -0.668 61.630 62.300 -0.004 0.000 0.889 99 V CB 1.383 33.175 31.823 -0.052 0.000 0.988 99 V HN 1.019 nan 8.190 nan 0.000 0.440 100 T N 1.304 115.890 114.554 0.053 0.000 2.923 100 T HA 0.788 5.141 4.350 0.004 0.000 0.311 100 T C -1.095 173.665 174.700 0.100 0.000 1.183 100 T CA -0.607 61.559 62.100 0.110 0.000 1.020 100 T CB 1.824 70.795 68.868 0.172 0.000 1.165 100 T HN 0.380 nan 8.240 nan 0.000 0.482 101 V N 3.150 123.151 119.914 0.145 0.000 2.715 101 V HA 0.922 5.044 4.120 0.004 0.000 0.310 101 V C -0.987 175.175 176.094 0.114 0.000 1.054 101 V CA -0.982 61.362 62.300 0.074 0.000 0.928 101 V CB 1.074 33.015 31.823 0.196 0.000 1.007 101 V HN 1.175 nan 8.190 nan 0.000 0.437 102 Y N 2.198 122.435 120.300 -0.104 0.000 2.638 102 Y HA 0.718 5.270 4.550 0.004 0.000 0.334 102 Y C -3.316 172.373 175.900 -0.351 0.000 1.182 102 Y CA -2.237 55.736 58.100 -0.212 0.000 1.102 102 Y CB 1.416 39.842 38.460 -0.056 0.000 1.343 102 Y HN 0.450 nan 8.280 nan 0.000 0.463 103 P HA 0.440 nan 4.420 nan 0.000 0.279 103 P C -0.720 176.550 177.300 -0.050 0.000 1.252 103 P CA -0.105 62.790 63.100 -0.342 0.000 0.811 103 P CB 2.291 33.772 31.700 -0.364 0.000 1.035 104 S N -0.400 115.235 115.700 -0.109 0.000 2.806 104 S HA 0.788 5.260 4.470 0.004 0.000 0.306 104 S C -0.630 173.932 174.600 -0.064 0.000 1.167 104 S CA -0.417 57.767 58.200 -0.028 0.000 0.847 104 S CB 0.913 64.119 63.200 0.010 0.000 1.216 104 S HN 0.703 nan 8.310 nan 0.000 0.532 105 K N 0.053 120.432 120.400 -0.035 0.000 2.433 105 K HA 0.888 5.211 4.320 0.004 0.000 0.252 105 K C -0.486 176.094 176.600 -0.034 0.000 1.015 105 K CA -0.624 55.639 56.287 -0.039 0.000 0.860 105 K CB 1.174 33.660 32.500 -0.022 0.000 1.359 105 K HN 0.686 nan 8.250 nan 0.000 0.452 114 L N 1.154 122.258 121.223 -0.199 0.000 2.325 114 L HA 0.607 4.949 4.340 0.004 0.000 0.279 114 L C -0.587 176.056 176.870 -0.378 0.000 1.054 114 L CA -0.281 54.405 54.840 -0.257 0.000 0.804 114 L CB 0.965 42.919 42.059 -0.175 0.000 1.200 114 L HN 0.453 nan 8.230 nan 0.000 0.436 115 L N 3.986 124.907 121.223 -0.503 0.000 2.334 115 L HA 0.641 4.983 4.340 0.004 0.000 0.276 115 L C -1.016 175.609 176.870 -0.408 0.000 1.014 115 L CA -0.867 53.602 54.840 -0.618 0.000 0.815 115 L CB 2.041 43.541 42.059 -0.932 0.000 1.268 115 L HN 0.232 nan 8.230 nan 0.000 0.428 116 V N 2.048 121.729 119.914 -0.389 0.000 2.444 116 V HA 0.259 4.381 4.120 0.004 0.000 0.294 116 V C -0.509 175.442 176.094 -0.238 0.000 1.022 116 V CA -0.639 61.454 62.300 -0.346 0.000 0.850 116 V CB 1.874 33.289 31.823 -0.680 0.000 0.992 116 V HN 0.840 nan 8.190 nan 0.000 0.426 117 c N 4.601 123.236 118.600 0.058 0.000 2.273 117 c HA 0.712 5.284 4.570 0.004 0.000 0.328 117 c C 0.600 174.640 174.090 -0.084 0.000 1.275 117 c CA -0.115 56.176 56.329 -0.063 0.000 1.704 117 c CB 0.425 42.776 42.510 -0.265 0.000 2.326 117 c HN 0.921 nan 8.230 nan 0.000 0.517 118 S N 4.442 120.108 115.700 -0.056 0.000 2.456 118 S HA 0.727 5.199 4.470 0.004 0.000 0.316 118 S C -0.952 173.672 174.600 0.040 0.000 1.089 118 S CA -0.441 57.780 58.200 0.035 0.000 1.101 118 S CB 0.829 64.114 63.200 0.142 0.000 0.995 118 S HN 0.695 nan 8.310 nan 0.000 0.468 119 V N 5.337 125.289 119.914 0.063 0.000 2.376 119 V HA 0.654 4.776 4.120 0.004 0.000 0.287 119 V C -0.116 176.148 176.094 0.283 0.000 1.015 119 V CA -0.596 61.744 62.300 0.066 0.000 0.834 119 V CB 1.050 32.806 31.823 -0.111 0.000 1.001 119 V HN 0.941 nan 8.190 nan 0.000 0.428 120 S N 2.347 118.210 115.700 0.272 0.000 2.599 120 S HA 0.836 5.308 4.470 0.004 0.000 0.287 120 S C 0.533 175.294 174.600 0.270 0.000 1.105 120 S CA -0.033 58.332 58.200 0.275 0.000 0.899 120 S CB 1.997 65.290 63.200 0.156 0.000 1.100 120 S HN 2.188 nan 8.310 nan 0.000 0.482 121 G N 0.696 109.594 108.800 0.163 0.000 2.160 121 G HA2 -0.158 3.804 3.960 0.004 0.000 0.244 121 G HA3 -0.158 3.804 3.960 0.004 0.000 0.244 121 G C -0.331 174.678 174.900 0.182 0.000 1.022 121 G CA 0.396 45.569 45.100 0.122 0.000 0.741 121 G HN 1.668 nan 8.290 nan 0.000 0.508 122 F N -1.290 118.730 119.950 0.118 0.000 2.507 122 F HA 0.896 5.425 4.527 0.004 0.000 0.327 122 F C -0.489 175.525 175.800 0.356 0.000 1.068 122 F CA -2.814 55.237 58.000 0.085 0.000 0.965 122 F CB 1.433 40.297 39.000 -0.226 0.000 1.192 122 F HN 0.143 nan 8.300 nan 0.000 0.476 123 Y N 3.162 123.691 120.300 0.382 0.000 2.482 123 Y HA 0.510 5.062 4.550 0.004 0.000 0.334 123 Y C -2.785 173.428 175.900 0.523 0.000 1.091 123 Y CA -2.173 56.200 58.100 0.453 0.000 1.027 123 Y CB 2.566 41.245 38.460 0.365 0.000 1.306 123 Y HN 0.519 nan 8.280 nan 0.000 0.446 124 P HA 0.214 nan 4.420 nan 0.000 0.318 124 P C 0.158 177.272 177.300 -0.311 0.000 1.309 124 P CA 0.333 62.946 63.100 -0.811 0.000 0.736 124 P CB 0.944 32.283 31.700 -0.600 0.000 1.440 125 G N -1.443 106.916 108.800 -0.734 0.000 2.986 125 G HA2 -0.016 3.946 3.960 0.004 0.000 0.213 125 G HA3 -0.016 3.946 3.960 0.004 0.000 0.213 125 G C 0.619 175.314 174.900 -0.341 0.000 1.156 125 G CA 0.285 44.743 45.100 -1.071 0.000 0.763 125 G HN 0.599 nan 8.290 nan 0.000 0.547 126 S N 0.304 115.861 115.700 -0.238 0.000 2.465 126 S HA 0.566 5.038 4.470 0.004 0.000 0.280 126 S C -0.360 174.190 174.600 -0.083 0.000 1.232 126 S CA -0.425 57.682 58.200 -0.156 0.000 1.066 126 S CB 0.289 63.387 63.200 -0.170 0.000 0.929 126 S HN 0.208 nan 8.310 nan 0.000 0.494 127 I N 2.885 123.423 120.570 -0.054 0.000 2.918 127 I HA 0.440 4.613 4.170 0.004 0.000 0.301 127 I C -1.342 174.725 176.117 -0.083 0.000 1.312 127 I CA -0.570 60.698 61.300 -0.054 0.000 1.007 127 I CB 2.290 40.192 38.000 -0.163 0.000 1.281 127 I HN 0.667 nan 8.210 nan 0.000 0.440 128 E N 4.686 124.832 120.200 -0.090 0.000 2.216 128 E HA 0.544 4.896 4.350 0.004 0.000 0.260 128 E C -1.659 174.880 176.600 -0.101 0.000 0.880 128 E CA -0.577 55.777 56.400 -0.078 0.000 0.765 128 E CB 2.397 32.066 29.700 -0.051 0.000 1.174 128 E HN 0.275 nan 8.360 nan 0.000 0.417 129 V N 3.950 123.798 119.914 -0.109 0.000 2.487 129 V HA 0.550 4.673 4.120 0.004 0.000 0.298 129 V C -0.146 175.859 176.094 -0.148 0.000 1.028 129 V CA -0.801 61.407 62.300 -0.154 0.000 0.860 129 V CB 1.608 33.323 31.823 -0.181 0.000 0.991 129 V HN 0.598 nan 8.190 nan 0.000 0.427 130 R N 2.460 122.858 120.500 -0.170 0.000 2.750 130 R HA 0.517 4.860 4.340 0.004 0.000 0.281 130 R C -1.746 174.418 176.300 -0.227 0.000 0.972 130 R CA -0.564 55.443 56.100 -0.154 0.000 0.912 130 R CB 2.590 32.840 30.300 -0.083 0.000 1.187 130 R HN 0.673 nan 8.270 nan 0.000 0.464 131 W N 2.217 123.431 121.300 -0.142 0.000 2.433 131 W HA 0.418 5.080 4.660 0.003 0.000 0.315 131 W C -0.744 175.633 176.519 -0.237 0.000 1.087 131 W CA -0.341 56.968 57.345 -0.059 0.000 1.205 131 W CB 1.052 30.497 29.460 -0.025 0.000 1.288 131 W HN 0.348 nan 8.180 nan 0.000 0.504 132 F N 2.924 123.128 119.950 0.422 0.000 2.493 132 F HA 0.394 4.924 4.527 0.004 0.000 0.329 132 F C 0.332 176.272 175.800 0.235 0.000 1.126 132 F CA -1.175 56.974 58.000 0.248 0.000 0.937 132 F CB 1.570 40.653 39.000 0.138 0.000 1.146 132 F HN 0.122 nan 8.300 nan 0.000 0.442 133 R N 3.519 124.163 120.500 0.239 0.000 2.204 133 R HA 0.255 4.597 4.340 0.004 0.000 0.341 133 R C -0.066 176.223 176.300 -0.018 0.000 1.035 133 R CA -0.053 56.036 56.100 -0.017 0.000 0.887 133 R CB -0.024 30.255 30.300 -0.036 0.000 1.114 133 R HN 0.793 nan 8.270 nan 0.000 0.473 134 N N 3.060 121.719 118.700 -0.068 0.000 2.714 134 N HA -0.195 4.547 4.740 0.004 0.000 0.250 134 N C 0.463 176.001 175.510 0.046 0.000 1.117 134 N CA 1.636 54.668 53.050 -0.029 0.000 0.719 134 N CB -1.111 37.345 38.487 -0.052 0.000 1.081 134 N HN 1.049 nan 8.380 nan 0.000 0.557 135 G N -1.500 107.381 108.800 0.134 0.000 2.143 135 G HA2 -0.332 3.630 3.960 0.004 0.000 0.248 135 G HA3 -0.332 3.630 3.960 0.004 0.000 0.248 135 G C -0.247 174.811 174.900 0.263 0.000 0.991 135 G CA 0.465 45.659 45.100 0.156 0.000 0.689 135 G HN 0.418 nan 8.290 nan 0.000 0.522 136 Q N 0.503 120.455 119.800 0.253 0.000 2.347 136 Q HA 0.482 4.824 4.340 0.004 0.000 0.262 136 Q C 0.179 176.267 176.000 0.147 0.000 0.980 136 Q CA -0.586 55.329 55.803 0.186 0.000 0.867 136 Q CB 1.130 29.918 28.738 0.083 0.000 1.242 136 Q HN 0.624 nan 8.270 nan 0.000 0.453 137 E N 2.801 123.011 120.200 0.017 0.000 2.417 137 E HA -0.050 4.302 4.350 0.004 0.000 0.261 137 E C -0.624 175.852 176.600 -0.207 0.000 1.000 137 E CA 0.088 56.209 56.400 -0.465 0.000 0.919 137 E CB 0.652 30.011 29.700 -0.568 0.000 0.955 137 E HN 0.279 nan 8.360 nan 0.000 0.455 138 E N 4.514 124.615 120.200 -0.165 0.000 2.105 138 E HA 0.054 4.406 4.350 0.004 0.000 0.285 138 E C -0.156 176.414 176.600 -0.051 0.000 1.055 138 E CA -0.000 56.373 56.400 -0.045 0.000 0.843 138 E CB 1.258 30.978 29.700 0.033 0.000 1.067 138 E HN 0.505 nan 8.360 nan 0.000 0.398 139 K N 0.894 121.267 120.400 -0.046 0.000 2.361 139 K HA 0.212 4.534 4.320 0.004 0.000 0.194 139 K C 0.493 177.083 176.600 -0.016 0.000 1.032 139 K CA 0.044 56.309 56.287 -0.037 0.000 1.048 139 K CB 0.908 33.384 32.500 -0.041 0.000 0.842 139 K HN 0.302 nan 8.250 nan 0.000 0.526 140 A N -0.155 122.656 122.820 -0.015 0.000 2.354 140 A HA 0.630 4.952 4.320 0.004 0.000 0.321 140 A C 0.577 178.149 177.584 -0.021 0.000 1.125 140 A CA -0.046 51.983 52.037 -0.014 0.000 0.799 140 A CB 0.978 19.970 19.000 -0.014 0.000 1.293 140 A HN 0.247 nan 8.150 nan 0.000 0.452 141 G N -0.755 108.029 108.800 -0.026 0.000 2.147 141 G HA2 -0.074 3.888 3.960 0.004 0.000 0.244 141 G HA3 -0.074 3.888 3.960 0.004 0.000 0.244 141 G C -0.069 174.798 174.900 -0.055 0.000 1.005 141 G CA 0.281 45.354 45.100 -0.045 0.000 0.713 141 G HN 1.450 nan 8.290 nan 0.000 0.515 142 V N 0.321 120.224 119.914 -0.017 0.000 2.384 142 V HA 0.653 4.775 4.120 0.004 0.000 0.287 142 V C 0.160 176.269 176.094 0.024 0.000 1.020 142 V CA -0.786 61.527 62.300 0.021 0.000 0.850 142 V CB 1.908 33.781 31.823 0.083 0.000 0.987 142 V HN 0.216 nan 8.190 nan 0.000 0.436 143 V N 4.228 124.157 119.914 0.025 0.000 2.487 143 V HA 0.568 4.690 4.120 0.004 0.000 0.298 143 V C -0.028 176.089 176.094 0.038 0.000 1.028 143 V CA -0.143 62.169 62.300 0.019 0.000 0.860 143 V CB 2.193 34.014 31.823 -0.004 0.000 0.991 143 V HN 0.867 nan 8.190 nan 0.000 0.427 144 S N 2.780 118.501 115.700 0.035 0.000 2.532 144 S HA 0.376 4.848 4.470 0.004 0.000 0.301 144 S C 0.917 175.539 174.600 0.037 0.000 1.083 144 S CA -0.017 58.208 58.200 0.042 0.000 1.025 144 S CB 2.038 65.260 63.200 0.037 0.000 1.056 144 S HN 0.795 nan 8.310 nan 0.000 0.494 145 T N 2.943 117.524 114.554 0.045 0.000 3.067 145 T HA 0.359 4.711 4.350 0.004 0.000 0.261 145 T C 0.883 175.615 174.700 0.053 0.000 1.110 145 T CA 1.346 63.474 62.100 0.048 0.000 1.113 145 T CB -1.119 67.783 68.868 0.057 0.000 0.917 145 T HN 1.515 nan 8.240 nan 0.000 0.499 146 G N 0.772 109.606 108.800 0.056 0.000 2.814 146 G HA2 -0.182 3.780 3.960 0.004 0.000 0.677 146 G HA3 -0.182 3.780 3.960 0.004 0.000 0.677 146 G C -0.568 174.387 174.900 0.093 0.000 1.429 146 G CA -0.631 44.505 45.100 0.060 0.000 0.868 146 G HN 0.493 nan 8.290 nan 0.000 0.553 147 L N -0.093 121.191 121.223 0.101 0.000 2.514 147 L HA 0.322 4.665 4.340 0.004 0.000 0.280 147 L C 0.733 177.708 176.870 0.176 0.000 1.223 147 L CA 0.405 55.341 54.840 0.161 0.000 0.864 147 L CB 0.179 42.309 42.059 0.119 0.000 1.118 147 L HN 0.440 nan 8.230 nan 0.000 0.494 148 I N 3.806 124.507 120.570 0.218 0.000 2.478 148 I HA 0.218 4.390 4.170 0.004 0.000 0.287 148 I C -0.367 175.787 176.117 0.062 0.000 1.042 148 I CA -0.473 60.901 61.300 0.124 0.000 1.067 148 I CB 1.916 39.961 38.000 0.076 0.000 1.233 148 I HN 0.561 nan 8.210 nan 0.000 0.431 149 Q N 4.814 124.575 119.800 -0.064 0.000 2.314 149 Q HA 0.248 4.590 4.340 0.004 0.000 0.257 149 Q C 0.582 176.415 176.000 -0.280 0.000 0.975 149 Q CA -0.345 55.235 55.803 -0.371 0.000 0.933 149 Q CB 0.957 29.483 28.738 -0.353 0.000 1.195 149 Q HN 0.518 nan 8.270 nan 0.000 0.426 150 N N 2.559 121.066 118.700 -0.321 0.000 2.396 150 N HA -0.028 4.714 4.740 0.004 0.000 0.180 150 N C 0.898 176.306 175.510 -0.170 0.000 1.028 150 N CA 1.064 54.001 53.050 -0.189 0.000 0.893 150 N CB 0.286 38.682 38.487 -0.151 0.000 0.967 150 N HN 0.899 nan 8.380 nan 0.000 0.440 151 G N 1.240 109.896 108.800 -0.240 0.000 2.175 151 G HA2 -0.232 3.730 3.960 0.004 0.000 0.244 151 G HA3 -0.232 3.730 3.960 0.004 0.000 0.244 151 G C -0.000 174.828 174.900 -0.120 0.000 0.982 151 G CA 0.510 45.498 45.100 -0.186 0.000 0.641 151 G HN 0.536 nan 8.290 nan 0.000 0.527 152 D N -1.679 118.664 120.400 -0.095 0.000 2.623 152 D HA 0.264 4.907 4.640 0.004 0.000 0.252 152 D C 0.700 177.100 176.300 0.167 0.000 1.294 152 D CA -0.793 53.235 54.000 0.047 0.000 0.824 152 D CB -0.778 40.034 40.800 0.020 0.000 1.070 152 D HN 0.658 nan 8.370 nan 0.000 0.487 153 W N 0.698 121.875 121.300 -0.205 0.000 3.750 153 W HA -0.223 4.439 4.660 0.005 0.000 0.329 153 W C -0.090 176.322 176.519 -0.178 0.000 1.247 153 W CA 0.951 58.136 57.345 -0.266 0.000 0.698 153 W CB -2.527 26.732 29.460 -0.334 0.000 2.324 153 W HN 0.313 nan 8.180 nan 0.000 1.357 154 T N -3.216 111.311 114.554 -0.045 0.000 2.900 154 T HA 0.801 5.153 4.350 0.004 0.000 0.303 154 T C -0.522 173.983 174.700 -0.325 0.000 1.142 154 T CA -0.951 61.137 62.100 -0.020 0.000 1.007 154 T CB 2.150 71.021 68.868 0.006 0.000 1.156 154 T HN -0.070 nan 8.240 nan 0.000 0.490 155 F N 0.911 120.578 119.950 -0.472 0.000 2.557 155 F HA 0.754 5.283 4.527 0.003 0.000 0.336 155 F C 0.469 175.890 175.800 -0.631 0.000 1.058 155 F CA -0.623 56.981 58.000 -0.660 0.000 0.988 155 F CB 1.953 40.333 39.000 -1.032 0.000 1.275 155 F HN 0.923 nan 8.300 nan 0.000 0.488 156 Q N -0.268 119.507 119.800 -0.042 0.000 2.482 156 Q HA 0.695 5.037 4.340 0.004 0.000 0.286 156 Q C -1.760 174.405 176.000 0.275 0.000 1.007 156 Q CA -0.856 55.060 55.803 0.187 0.000 0.801 156 Q CB 2.620 31.428 28.738 0.118 0.000 1.455 156 Q HN 0.673 nan 8.270 nan 0.000 0.398 157 T N 0.728 115.459 114.554 0.295 0.000 2.886 157 T HA 0.537 4.890 4.350 0.004 0.000 0.330 157 T C -1.973 172.802 174.700 0.125 0.000 1.488 157 T CA -0.580 61.639 62.100 0.198 0.000 1.054 157 T CB 1.335 70.332 68.868 0.216 0.000 1.348 157 T HN 0.549 nan 8.240 nan 0.000 0.489 158 L N 3.296 124.571 121.223 0.087 0.000 2.376 158 L HA 0.728 5.070 4.340 0.004 0.000 0.275 158 L C -0.863 176.037 176.870 0.051 0.000 0.987 158 L CA -1.114 53.760 54.840 0.057 0.000 0.828 158 L CB 2.108 44.201 42.059 0.057 0.000 1.249 158 L HN 0.377 nan 8.230 nan 0.000 0.409 159 V N 3.664 123.610 119.914 0.054 0.000 2.378 159 V HA 0.455 4.578 4.120 0.004 0.000 0.288 159 V C -0.024 176.223 176.094 0.256 0.000 1.016 159 V CA -0.404 61.966 62.300 0.118 0.000 0.840 159 V CB 1.671 33.535 31.823 0.068 0.000 0.994 159 V HN 0.677 nan 8.190 nan 0.000 0.431 160 M N 5.311 125.007 119.600 0.159 0.000 2.300 160 M HA 0.557 5.040 4.480 0.004 0.000 0.348 160 M C -0.869 175.386 176.300 -0.074 0.000 1.151 160 M CA -0.408 54.919 55.300 0.045 0.000 1.046 160 M CB 1.618 34.193 32.600 -0.043 0.000 1.647 160 M HN 0.554 nan 8.290 nan 0.000 0.451 161 L N 4.353 125.326 121.223 -0.417 0.000 2.294 161 L HA 0.442 4.784 4.340 0.004 0.000 0.283 161 L C -0.419 176.169 176.870 -0.469 0.000 1.015 161 L CA -0.283 54.176 54.840 -0.634 0.000 0.831 161 L CB 0.884 42.105 42.059 -1.398 0.000 1.217 161 L HN 0.765 nan 8.230 nan 0.000 0.420 162 E N 2.903 122.931 120.200 -0.286 0.000 2.223 162 E HA 0.456 4.808 4.350 0.004 0.000 0.282 162 E C -0.742 175.728 176.600 -0.216 0.000 1.046 162 E CA -0.372 55.895 56.400 -0.222 0.000 0.857 162 E CB 0.965 30.583 29.700 -0.136 0.000 1.055 162 E HN 0.538 nan 8.360 nan 0.000 0.409 163 T N 2.138 116.552 114.554 -0.234 0.000 2.957 163 T HA 0.163 4.515 4.350 0.004 0.000 0.336 163 T C -1.661 172.959 174.700 -0.132 0.000 1.462 163 T CA -0.737 61.258 62.100 -0.174 0.000 1.073 163 T CB 1.753 70.478 68.868 -0.237 0.000 1.319 163 T HN 0.495 nan 8.240 nan 0.000 0.485 164 V N 6.170 126.061 119.914 -0.038 0.000 2.284 164 V HA 0.589 4.712 4.120 0.004 0.000 0.260 164 V C -2.263 173.874 176.094 0.071 0.000 1.084 164 V CA -1.491 60.809 62.300 0.000 0.000 0.894 164 V CB -0.058 31.771 31.823 0.009 0.000 1.119 164 V HN 0.731 nan 8.190 nan 0.000 0.484 165 P HA 0.260 nan 4.420 nan 0.000 0.271 165 P C -0.769 176.641 177.300 0.185 0.000 1.233 165 P CA -0.065 63.177 63.100 0.236 0.000 0.795 165 P CB 0.240 32.101 31.700 0.268 0.000 0.936 166 R N -0.170 120.449 120.500 0.199 0.000 2.572 166 R HA 0.280 4.622 4.340 0.004 0.000 0.273 166 R C -1.030 175.315 176.300 0.076 0.000 1.168 166 R CA -0.415 55.749 56.100 0.106 0.000 1.021 166 R CB 0.748 31.093 30.300 0.076 0.000 1.249 166 R HN 0.556 nan 8.270 nan 0.000 0.423 167 S N 1.852 117.576 115.700 0.040 0.000 2.571 167 S HA 0.272 4.744 4.470 0.004 0.000 0.298 167 S C 1.232 175.830 174.600 -0.003 0.000 1.280 167 S CA 0.619 58.820 58.200 0.002 0.000 1.052 167 S CB 0.943 64.135 63.200 -0.013 0.000 0.799 167 S HN 1.284 nan 8.310 nan 0.000 0.501 168 G N 0.986 109.773 108.800 -0.022 0.000 2.175 168 G HA2 -0.203 3.759 3.960 0.004 0.000 0.244 168 G HA3 -0.203 3.759 3.960 0.004 0.000 0.244 168 G C -0.352 174.523 174.900 -0.042 0.000 0.982 168 G CA 0.064 45.147 45.100 -0.027 0.000 0.641 168 G HN 0.779 nan 8.290 nan 0.000 0.527 169 E N -0.015 120.159 120.200 -0.042 0.000 2.145 169 E HA 0.516 4.868 4.350 0.004 0.000 0.270 169 E C -0.625 175.898 176.600 -0.128 0.000 0.906 169 E CA -0.738 55.588 56.400 -0.124 0.000 0.761 169 E CB 2.556 32.175 29.700 -0.135 0.000 1.116 169 E HN 0.070 nan 8.360 nan 0.000 0.408 170 V N 4.626 124.438 119.914 -0.170 0.000 2.328 170 V HA 0.207 4.329 4.120 0.004 0.000 0.278 170 V C -0.923 175.137 176.094 -0.057 0.000 1.021 170 V CA -0.614 61.656 62.300 -0.049 0.000 0.838 170 V CB -0.035 31.781 31.823 -0.012 0.000 0.999 170 V HN 0.570 nan 8.190 nan 0.000 0.447 171 Y N 2.534 122.991 120.300 0.261 0.000 2.313 171 Y HA 0.519 5.071 4.550 0.004 0.000 0.332 171 Y C 0.932 177.115 175.900 0.471 0.000 1.071 171 Y CA -0.257 58.069 58.100 0.378 0.000 1.169 171 Y CB 1.579 40.265 38.460 0.377 0.000 1.192 171 Y HN 0.507 nan 8.280 nan 0.000 0.487 172 T N 2.881 117.814 114.554 0.632 0.000 2.824 172 T HA 0.273 4.625 4.350 0.004 0.000 0.282 172 T C -1.058 173.822 174.700 0.299 0.000 0.993 172 T CA -0.604 61.748 62.100 0.420 0.000 0.967 172 T CB 0.946 69.947 68.868 0.221 0.000 0.960 172 T HN 0.757 nan 8.240 nan 0.000 0.441 173 c N 4.294 122.800 118.600 -0.156 0.000 2.295 173 c HA 0.615 5.188 4.570 0.004 0.000 0.331 173 c C -0.055 173.879 174.090 -0.259 0.000 1.280 173 c CA -0.314 55.612 56.329 -0.672 0.000 1.746 173 c CB -0.256 41.641 42.510 -1.021 0.000 2.328 173 c HN 0.939 nan 8.230 nan 0.000 0.521 174 Q N 4.267 123.970 119.800 -0.162 0.000 2.333 174 Q HA 0.722 5.065 4.340 0.004 0.000 0.267 174 Q C -1.652 174.290 176.000 -0.096 0.000 1.012 174 Q CA -0.475 55.298 55.803 -0.050 0.000 0.824 174 Q CB 1.945 30.756 28.738 0.121 0.000 1.290 174 Q HN 0.698 nan 8.270 nan 0.000 0.449 175 V N 3.485 123.338 119.914 -0.102 0.000 2.588 175 V HA 0.418 4.540 4.120 0.004 0.000 0.304 175 V C -0.927 175.120 176.094 -0.078 0.000 1.042 175 V CA -0.681 61.544 62.300 -0.125 0.000 0.877 175 V CB 1.987 33.700 31.823 -0.183 0.000 0.996 175 V HN 0.820 nan 8.190 nan 0.000 0.425 176 E N 3.534 123.696 120.200 -0.063 0.000 2.199 176 E HA 0.639 4.991 4.350 0.004 0.000 0.269 176 E C -1.146 175.464 176.600 0.017 0.000 0.899 176 E CA -0.613 55.773 56.400 -0.023 0.000 0.772 176 E CB 1.982 31.669 29.700 -0.022 0.000 1.155 176 E HN 0.735 nan 8.360 nan 0.000 0.408 177 H N 2.560 121.572 119.070 -0.097 0.000 3.094 177 H HA 0.133 4.691 4.556 0.004 0.000 0.335 177 H C -2.444 172.857 175.328 -0.044 0.000 1.254 177 H CA -1.667 54.324 56.048 -0.095 0.000 1.240 177 H CB 2.170 31.849 29.762 -0.137 0.000 1.936 177 H HN 0.255 nan 8.280 nan 0.000 0.536 178 P HA -0.120 nan 4.420 nan 0.000 0.225 178 P C 1.236 178.530 177.300 -0.011 0.000 1.148 178 P CA 1.531 64.513 63.100 -0.197 0.000 0.779 178 P CB 0.151 31.688 31.700 -0.272 0.000 0.780 179 S N -1.658 114.162 115.700 0.199 0.000 2.481 179 S HA 0.037 4.510 4.470 0.004 0.000 0.231 179 S C 0.848 175.530 174.600 0.138 0.000 0.996 179 S CA 0.366 58.709 58.200 0.239 0.000 0.942 179 S CB -1.154 62.266 63.200 0.367 0.000 0.768 179 S HN 0.094 nan 8.310 nan 0.000 0.520 180 V N -2.911 117.070 119.914 0.112 0.000 3.001 180 V HA 0.633 4.755 4.120 0.004 0.000 0.314 180 V C 0.695 176.808 176.094 0.031 0.000 1.099 180 V CA -0.553 61.782 62.300 0.059 0.000 0.989 180 V CB 1.323 33.173 31.823 0.046 0.000 1.040 180 V HN 0.065 nan 8.190 nan 0.000 0.434 181 T N 1.433 115.997 114.554 0.018 0.000 2.953 181 T HA 0.148 4.501 4.350 0.004 0.000 0.247 181 T C 0.754 175.453 174.700 -0.001 0.000 1.029 181 T CA 1.315 63.419 62.100 0.006 0.000 1.144 181 T CB -0.011 68.860 68.868 0.005 0.000 0.870 181 T HN 0.836 nan 8.240 nan 0.000 0.446 182 S N 2.207 117.905 115.700 -0.003 0.000 2.509 182 S HA 0.560 5.032 4.470 0.004 0.000 0.297 182 S C -2.717 171.874 174.600 -0.016 0.000 1.118 182 S CA -1.424 56.769 58.200 -0.012 0.000 1.074 182 S CB 1.367 64.558 63.200 -0.016 0.000 1.038 182 S HN 0.087 nan 8.310 nan 0.000 0.498 183 P HA 0.123 nan 4.420 nan 0.000 0.266 183 P C -0.828 176.449 177.300 -0.038 0.000 1.193 183 P CA -0.102 62.980 63.100 -0.031 0.000 0.770 183 P CB 0.268 31.946 31.700 -0.038 0.000 0.836 184 L N 1.971 123.167 121.223 -0.044 0.000 2.375 184 L HA 0.520 4.862 4.340 0.004 0.000 0.271 184 L C 0.747 177.580 176.870 -0.061 0.000 1.107 184 L CA -0.134 54.678 54.840 -0.048 0.000 0.806 184 L CB 0.759 42.785 42.059 -0.054 0.000 1.146 184 L HN 0.450 nan 8.230 nan 0.000 0.447 185 T N -0.557 113.966 114.554 -0.051 0.000 2.952 185 T HA 0.693 5.046 4.350 0.004 0.000 0.305 185 T C -0.738 173.949 174.700 -0.023 0.000 1.064 185 T CA -0.731 61.338 62.100 -0.052 0.000 1.008 185 T CB 1.824 70.654 68.868 -0.063 0.000 1.078 185 T HN 0.181 nan 8.240 nan 0.000 0.459 186 V N 2.245 122.151 119.914 -0.013 0.000 2.588 186 V HA 0.544 4.667 4.120 0.004 0.000 0.304 186 V C -0.288 175.873 176.094 0.112 0.000 1.042 186 V CA -0.824 61.502 62.300 0.043 0.000 0.877 186 V CB 1.757 33.604 31.823 0.040 0.000 0.996 186 V HN 0.988 nan 8.190 nan 0.000 0.425 187 E N 2.592 122.883 120.200 0.152 0.000 2.191 187 E HA 0.475 4.827 4.350 0.004 0.000 0.274 187 E C -1.608 175.188 176.600 0.327 0.000 0.948 187 E CA -0.557 55.979 56.400 0.227 0.000 0.802 187 E CB 2.539 32.322 29.700 0.139 0.000 1.137 187 E HN 0.661 nan 8.360 nan 0.000 0.397 188 W N 2.898 124.328 121.300 0.218 0.000 2.883 188 W HA 0.424 5.087 4.660 0.004 0.000 0.335 188 W C -1.060 175.588 176.519 0.214 0.000 1.083 188 W CA -0.568 56.895 57.345 0.197 0.000 1.233 188 W CB 1.192 30.776 29.460 0.206 0.000 1.412 188 W HN 0.324 nan 8.180 nan 0.000 0.490 189 R N 3.807 123.861 120.500 -0.743 0.000 2.637 189 R HA 0.712 5.054 4.340 0.004 0.000 0.291 189 R C 0.389 175.920 176.300 -1.282 0.000 0.963 189 R CA -0.718 54.972 56.100 -0.684 0.000 0.901 189 R CB 1.853 31.944 30.300 -0.348 0.000 1.160 189 R HN 0.664 nan 8.270 nan 0.000 0.457 190 A N 0.000 122.404 122.820 -0.693 0.000 2.254 190 A HA 0.000 4.322 4.320 0.004 0.000 0.244 190 A CA 0.000 51.779 52.037 -0.431 0.000 0.836 190 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486