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 1i9g_1_A DATA FIRST_RESID 4 DATA SEQUENCE TGPFSIGERV QLTDAKGRRY TMSLTPGAEF HTHRGSIAHD AVIGLEQGSV DATA SEQUENCE VKSSNGALFL VLRPLLVDYV MSMPRGPQVI YPKDAAQIVH EGDIFPGARV DATA SEQUENCE LEAGAGSGAL TLSLLRAVGP AGQVISYEQR ADHAEHARRN VSGCYGQPPD DATA SEQUENCE NWRLVVSDLA DSELPDGSVD RAVLDMLAPW EVLDAVSRLL VAGGVLMVYV DATA SEQUENCE ATVTQLSRIV EALRAKQCWT EPRAWETLQR GWNVVGLAVR PQHSMRGHTA DATA SEQUENCE FLVATRRLAP GAVA 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.644 174.700 -0.093 0.000 1.109 4 T CA 0.000 62.060 62.100 -0.067 0.000 1.349 4 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 5 G N 2.660 111.391 108.800 -0.114 0.000 2.562 5 G HA2 -0.097 3.843 3.960 -0.033 0.000 0.250 5 G HA3 -0.097 3.843 3.960 -0.033 0.000 0.250 5 G C -2.700 172.067 174.900 -0.222 0.000 1.269 5 G CA -0.325 44.695 45.100 -0.133 0.000 0.919 5 G HN 0.532 nan 8.290 nan 0.000 0.574 6 P HA 0.493 nan 4.420 nan 0.000 0.272 6 P C 0.014 177.176 177.300 -0.230 0.000 1.230 6 P CA -0.372 62.585 63.100 -0.238 0.000 0.788 6 P CB 0.148 31.790 31.700 -0.097 0.000 0.949 7 F N 0.200 120.136 119.950 -0.024 0.000 2.578 7 F HA 0.098 4.605 4.527 -0.033 0.000 0.376 7 F C 1.282 177.068 175.800 -0.025 0.000 1.085 7 F CA 0.842 58.823 58.000 -0.031 0.000 1.260 7 F CB 0.087 39.061 39.000 -0.043 0.000 1.095 7 F HN 0.157 nan 8.300 nan 0.000 0.573 8 S N 3.384 119.187 115.700 0.172 0.000 2.704 8 S HA 0.556 5.006 4.470 -0.033 0.000 0.305 8 S C -0.166 174.481 174.600 0.079 0.000 1.107 8 S CA -0.877 57.379 58.200 0.092 0.000 0.993 8 S CB 1.464 64.693 63.200 0.049 0.000 1.110 8 S HN 0.356 nan 8.310 nan 0.000 0.534 9 I N 1.796 122.397 120.570 0.052 0.000 2.815 9 I HA 0.179 4.329 4.170 -0.033 0.000 0.291 9 I C 1.538 177.675 176.117 0.033 0.000 1.209 9 I CA 1.269 62.593 61.300 0.040 0.000 1.431 9 I CB -0.037 37.980 38.000 0.029 0.000 1.351 9 I HN 1.028 nan 8.210 nan 0.000 0.585 10 G N 3.885 112.702 108.800 0.029 0.000 2.253 10 G HA2 -0.241 3.699 3.960 -0.033 0.000 0.251 10 G HA3 -0.241 3.699 3.960 -0.033 0.000 0.251 10 G C 0.248 175.152 174.900 0.008 0.000 0.998 10 G CA -0.250 44.861 45.100 0.019 0.000 0.621 10 G HN 0.644 nan 8.290 nan 0.000 0.524 11 E N 0.984 121.193 120.200 0.015 0.000 2.366 11 E HA 0.335 4.665 4.350 -0.033 0.000 0.266 11 E C 0.552 177.130 176.600 -0.035 0.000 1.051 11 E CA -0.589 55.818 56.400 0.011 0.000 0.884 11 E CB 0.493 30.247 29.700 0.089 0.000 1.006 11 E HN 0.160 nan 8.360 nan 0.000 0.417 12 R N 1.383 121.858 120.500 -0.042 0.000 2.438 12 R HA 0.264 4.584 4.340 -0.033 0.000 0.287 12 R C -0.651 175.590 176.300 -0.097 0.000 1.077 12 R CA -0.166 55.895 56.100 -0.065 0.000 1.034 12 R CB 0.876 31.157 30.300 -0.033 0.000 0.993 12 R HN 0.237 nan 8.270 nan 0.000 0.459 13 V N 3.124 122.913 119.914 -0.208 0.000 2.709 13 V HA 0.237 4.337 4.120 -0.033 0.000 0.308 13 V C -0.223 175.729 176.094 -0.236 0.000 1.062 13 V CA -0.810 61.303 62.300 -0.312 0.000 0.901 13 V CB 2.100 33.533 31.823 -0.649 0.000 1.003 13 V HN 0.642 nan 8.190 nan 0.000 0.425 14 Q N 4.234 123.955 119.800 -0.133 0.000 2.307 14 Q HA 0.601 4.921 4.340 -0.033 0.000 0.262 14 Q C -1.781 174.197 176.000 -0.037 0.000 0.961 14 Q CA -0.573 55.193 55.803 -0.062 0.000 0.882 14 Q CB 1.513 30.255 28.738 0.008 0.000 1.264 14 Q HN 0.664 nan 8.270 nan 0.000 0.446 15 L N 3.493 124.725 121.223 0.015 0.000 2.307 15 L HA 0.506 4.826 4.340 -0.033 0.000 0.284 15 L C -0.499 176.573 176.870 0.337 0.000 1.023 15 L CA -0.612 54.318 54.840 0.149 0.000 0.810 15 L CB 1.949 44.069 42.059 0.102 0.000 1.231 15 L HN 0.690 nan 8.230 nan 0.000 0.423 16 T N 0.941 115.689 114.554 0.324 0.000 2.809 16 T HA 0.294 4.624 4.350 -0.033 0.000 0.284 16 T C -0.282 174.531 174.700 0.189 0.000 0.992 16 T CA -0.805 61.450 62.100 0.259 0.000 0.957 16 T CB 1.618 70.563 68.868 0.128 0.000 0.942 16 T HN 0.623 nan 8.240 nan 0.000 0.439 17 D N 2.303 122.765 120.400 0.104 0.000 2.447 17 D HA 0.371 4.991 4.640 -0.033 0.000 0.265 17 D C 1.513 177.690 176.300 -0.204 0.000 1.250 17 D CA -0.684 53.082 54.000 -0.389 0.000 1.046 17 D CB 0.292 40.825 40.800 -0.445 0.000 1.095 17 D HN 0.399 nan 8.370 nan 0.000 0.555 18 A N -0.749 121.920 122.820 -0.251 0.000 2.186 18 A HA -0.155 4.145 4.320 -0.033 0.000 0.219 18 A C 1.607 179.154 177.584 -0.062 0.000 1.159 18 A CA 1.252 53.213 52.037 -0.126 0.000 0.680 18 A CB -0.668 18.259 19.000 -0.121 0.000 0.787 18 A HN 0.504 nan 8.150 nan 0.000 0.467 19 K N -1.550 118.826 120.400 -0.041 0.000 2.758 19 K HA 0.338 4.638 4.320 -0.033 0.000 0.208 19 K C 0.761 177.365 176.600 0.007 0.000 1.091 19 K CA 0.423 56.704 56.287 -0.010 0.000 1.059 19 K CB -0.259 32.239 32.500 -0.003 0.000 0.801 19 K HN 0.549 nan 8.250 nan 0.000 0.470 20 G N 1.991 110.798 108.800 0.011 0.000 2.184 20 G HA2 -0.335 3.605 3.960 -0.033 0.000 0.264 20 G HA3 -0.335 3.605 3.960 -0.033 0.000 0.264 20 G C -0.209 174.709 174.900 0.031 0.000 0.975 20 G CA 0.311 45.425 45.100 0.023 0.000 0.642 20 G HN 0.469 nan 8.290 nan 0.000 0.536 21 R N 0.337 120.868 120.500 0.051 0.000 2.442 21 R HA 0.607 4.927 4.340 -0.033 0.000 0.291 21 R C 0.288 176.590 176.300 0.002 0.000 1.069 21 R CA -0.351 55.745 56.100 -0.006 0.000 1.022 21 R CB 0.749 31.036 30.300 -0.023 0.000 0.976 21 R HN 0.329 nan 8.270 nan 0.000 0.443 22 R N 2.439 122.869 120.500 -0.117 0.000 2.368 22 R HA 0.302 4.622 4.340 -0.033 0.000 0.302 22 R C -0.898 175.263 176.300 -0.231 0.000 1.002 22 R CA -0.438 55.633 56.100 -0.048 0.000 0.929 22 R CB 0.920 31.201 30.300 -0.031 0.000 1.073 22 R HN 0.561 nan 8.270 nan 0.000 0.464 23 Y N -0.118 120.251 120.300 0.114 0.000 2.462 23 Y HA 0.381 4.911 4.550 -0.033 0.000 0.346 23 Y C 0.065 175.927 175.900 -0.063 0.000 0.976 23 Y CA -0.799 57.375 58.100 0.123 0.000 1.044 23 Y CB 2.743 41.408 38.460 0.341 0.000 1.230 23 Y HN 0.439 nan 8.280 nan 0.000 0.455 24 T N 5.015 119.585 114.554 0.027 0.000 2.876 24 T HA 0.755 5.085 4.350 -0.033 0.000 0.289 24 T C -0.611 173.933 174.700 -0.260 0.000 1.014 24 T CA -0.848 61.177 62.100 -0.125 0.000 0.986 24 T CB 1.063 69.901 68.868 -0.049 0.000 1.021 24 T HN 0.650 nan 8.240 nan 0.000 0.458 25 M N -0.169 119.208 119.600 -0.371 0.000 2.622 25 M HA 0.753 5.214 4.480 -0.033 0.000 0.276 25 M C -1.033 175.126 176.300 -0.235 0.000 1.265 25 M CA -0.942 54.132 55.300 -0.376 0.000 0.850 25 M CB 2.296 34.421 32.600 -0.792 0.000 1.720 25 M HN 0.390 nan 8.290 nan 0.000 0.465 26 S N 1.610 117.252 115.700 -0.097 0.000 2.438 26 S HA 0.593 5.043 4.470 -0.033 0.000 0.316 26 S C -0.549 174.071 174.600 0.033 0.000 1.084 26 S CA -0.735 57.445 58.200 -0.033 0.000 1.107 26 S CB 0.371 63.582 63.200 0.019 0.000 0.981 26 S HN 0.655 nan 8.310 nan 0.000 0.466 27 L N 4.839 126.051 121.223 -0.019 0.000 2.534 27 L HA 0.200 4.520 4.340 -0.033 0.000 0.271 27 L C 0.194 177.180 176.870 0.194 0.000 1.178 27 L CA 0.262 55.163 54.840 0.102 0.000 0.907 27 L CB 0.312 42.356 42.059 -0.025 0.000 1.164 27 L HN 0.564 nan 8.230 nan 0.000 0.482 28 T N 4.455 119.205 114.554 0.326 0.000 2.890 28 T HA 0.317 4.647 4.350 -0.033 0.000 0.295 28 T C -2.473 172.177 174.700 -0.083 0.000 0.993 28 T CA -1.355 60.743 62.100 -0.003 0.000 0.979 28 T CB 1.854 70.639 68.868 -0.139 0.000 0.967 28 T HN 0.226 nan 8.240 nan 0.000 0.441 29 P HA 0.190 nan 4.420 nan 0.000 0.262 29 P C 1.179 178.434 177.300 -0.075 0.000 1.182 29 P CA 1.169 64.253 63.100 -0.027 0.000 0.761 29 P CB 0.316 32.009 31.700 -0.012 0.000 0.795 30 G N 1.821 110.582 108.800 -0.065 0.000 2.284 30 G HA2 -0.249 3.691 3.960 -0.033 0.000 0.247 30 G HA3 -0.249 3.691 3.960 -0.033 0.000 0.247 30 G C 0.509 175.326 174.900 -0.139 0.000 1.012 30 G CA 0.103 45.156 45.100 -0.079 0.000 0.618 30 G HN 0.868 nan 8.290 nan 0.000 0.521 31 A N 0.155 122.801 122.820 -0.290 0.000 2.386 31 A HA 0.626 4.926 4.320 -0.033 0.000 0.248 31 A C 0.251 177.663 177.584 -0.286 0.000 1.082 31 A CA 0.528 52.304 52.037 -0.434 0.000 0.789 31 A CB 0.382 18.861 19.000 -0.869 0.000 1.025 31 A HN 0.469 nan 8.150 nan 0.000 0.490 32 E N 0.262 120.335 120.200 -0.211 0.000 2.165 32 E HA 0.393 4.723 4.350 -0.033 0.000 0.266 32 E C -1.640 174.770 176.600 -0.316 0.000 0.889 32 E CA -0.369 55.923 56.400 -0.181 0.000 0.756 32 E CB 1.311 30.874 29.700 -0.229 0.000 1.131 32 E HN 0.511 nan 8.360 nan 0.000 0.411 33 F N 3.612 123.415 119.950 -0.245 0.000 2.411 33 F HA 0.273 4.780 4.527 -0.033 0.000 0.350 33 F C -0.656 174.918 175.800 -0.376 0.000 1.114 33 F CA -0.322 57.506 58.000 -0.287 0.000 1.135 33 F CB 0.469 39.317 39.000 -0.253 0.000 1.120 33 F HN 0.482 nan 8.300 nan 0.000 0.495 34 H N 3.512 122.054 119.070 -0.880 0.000 2.476 34 H HA 0.506 5.042 4.556 -0.033 0.000 0.328 34 H C 0.168 174.889 175.328 -1.013 0.000 1.073 34 H CA -0.510 55.088 56.048 -0.749 0.000 1.229 34 H CB 1.373 30.898 29.762 -0.394 0.000 1.432 34 H HN 0.732 nan 8.280 nan 0.000 0.477 35 T N -1.840 112.313 114.554 -0.669 0.000 2.645 35 T HA 0.194 4.524 4.350 -0.033 0.000 0.273 35 T C 0.468 174.941 174.700 -0.377 0.000 0.960 35 T CA -0.825 60.853 62.100 -0.703 0.000 1.051 35 T CB 1.001 69.338 68.868 -0.885 0.000 1.366 35 T HN 0.722 nan 8.240 nan 0.000 0.536 36 H N -1.079 117.973 119.070 -0.030 0.000 2.539 36 H HA 0.385 4.921 4.556 -0.033 0.000 0.269 36 H C 1.352 176.715 175.328 0.059 0.000 0.980 36 H CA -0.159 55.914 56.048 0.042 0.000 1.152 36 H CB 0.312 30.143 29.762 0.114 0.000 1.407 36 H HN 0.129 nan 8.280 nan 0.000 0.564 37 R N 0.599 121.200 120.500 0.168 0.000 2.662 37 R HA 0.273 4.593 4.340 -0.033 0.000 0.396 37 R C -0.121 176.277 176.300 0.163 0.000 1.096 37 R CA 0.231 56.440 56.100 0.182 0.000 1.081 37 R CB 1.262 31.692 30.300 0.218 0.000 1.382 37 R HN 0.402 nan 8.270 nan 0.000 0.580 38 G N 0.603 109.437 108.800 0.056 0.000 2.409 38 G HA2 -0.207 3.733 3.960 -0.033 0.000 0.421 38 G HA3 -0.207 3.733 3.960 -0.033 0.000 0.421 38 G C -0.950 173.902 174.900 -0.081 0.000 1.259 38 G CA -0.408 44.700 45.100 0.013 0.000 1.011 38 G HN 0.199 nan 8.290 nan 0.000 0.497 39 S N -1.144 114.526 115.700 -0.050 0.000 2.526 39 S HA 0.837 5.287 4.470 -0.033 0.000 0.293 39 S C -0.682 173.858 174.600 -0.100 0.000 1.092 39 S CA -0.717 57.441 58.200 -0.070 0.000 0.980 39 S CB 2.052 65.332 63.200 0.133 0.000 1.048 39 S HN 1.063 nan 8.310 nan 0.000 0.483 40 I N 2.038 122.524 120.570 -0.142 0.000 2.465 40 I HA 0.594 4.744 4.170 -0.033 0.000 0.291 40 I C 0.249 176.352 176.117 -0.023 0.000 1.014 40 I CA -0.868 60.373 61.300 -0.098 0.000 1.093 40 I CB 1.962 39.853 38.000 -0.182 0.000 1.267 40 I HN 0.939 nan 8.210 nan 0.000 0.431 41 A N 5.041 127.856 122.820 -0.008 0.000 2.409 41 A HA 0.265 4.565 4.320 -0.033 0.000 0.262 41 A C 0.912 178.534 177.584 0.064 0.000 1.113 41 A CA -0.035 52.025 52.037 0.037 0.000 0.790 41 A CB -0.106 18.905 19.000 0.018 0.000 1.046 41 A HN 0.920 nan 8.150 nan 0.000 0.496 42 H N 1.268 120.291 119.070 -0.078 0.000 2.387 42 H HA -0.129 4.407 4.556 -0.033 0.000 0.299 42 H C 0.694 175.982 175.328 -0.066 0.000 1.090 42 H CA 1.563 57.556 56.048 -0.093 0.000 1.332 42 H CB 0.333 30.042 29.762 -0.089 0.000 1.386 42 H HN 0.741 nan 8.280 nan 0.000 0.516 43 D N 0.868 121.321 120.400 0.088 0.000 2.182 43 D HA -0.110 4.510 4.640 -0.033 0.000 0.201 43 D C 2.183 178.500 176.300 0.028 0.000 0.986 43 D CA 0.947 54.973 54.000 0.043 0.000 0.847 43 D CB -0.195 40.620 40.800 0.025 0.000 0.942 43 D HN 0.377 nan 8.370 nan 0.000 0.467 44 A N 0.356 123.186 122.820 0.017 0.000 2.066 44 A HA -0.030 4.270 4.320 -0.033 0.000 0.218 44 A C 2.391 179.978 177.584 0.006 0.000 1.157 44 A CA 0.689 52.732 52.037 0.011 0.000 0.670 44 A CB -0.089 18.912 19.000 0.002 0.000 0.804 44 A HN 0.160 nan 8.150 nan 0.000 0.453 45 V N -0.074 119.822 119.914 -0.030 0.000 2.825 45 V HA 0.104 4.204 4.120 -0.033 0.000 0.246 45 V C 1.024 177.136 176.094 0.030 0.000 1.068 45 V CA 0.138 62.402 62.300 -0.059 0.000 1.088 45 V CB -0.465 31.203 31.823 -0.259 0.000 0.733 45 V HN 0.438 nan 8.190 nan 0.000 0.468 46 I N 1.647 122.233 120.570 0.026 0.000 2.668 46 I HA 0.305 4.455 4.170 -0.033 0.000 0.285 46 I C 1.473 177.649 176.117 0.098 0.000 1.168 46 I CA 1.496 62.844 61.300 0.081 0.000 1.424 46 I CB 0.245 38.280 38.000 0.057 0.000 1.377 46 I HN 0.408 nan 8.210 nan 0.000 0.560 47 G N 5.028 113.903 108.800 0.126 0.000 2.254 47 G HA2 -0.222 3.718 3.960 -0.033 0.000 0.225 47 G HA3 -0.222 3.718 3.960 -0.033 0.000 0.225 47 G C 0.234 175.185 174.900 0.085 0.000 1.003 47 G CA -0.517 44.631 45.100 0.080 0.000 0.622 47 G HN 0.438 nan 8.290 nan 0.000 0.507 48 L N 0.908 122.228 121.223 0.162 0.000 2.453 48 L HA 0.571 4.891 4.340 -0.033 0.000 0.261 48 L C 0.914 177.814 176.870 0.050 0.000 1.179 48 L CA -0.574 54.354 54.840 0.146 0.000 0.813 48 L CB 0.794 42.984 42.059 0.218 0.000 1.110 48 L HN 0.316 nan 8.230 nan 0.000 0.466 49 E N 0.984 121.175 120.200 -0.015 0.000 2.366 49 E HA 0.069 4.399 4.350 -0.033 0.000 0.266 49 E C -0.654 175.847 176.600 -0.166 0.000 1.051 49 E CA -0.281 56.039 56.400 -0.133 0.000 0.884 49 E CB 0.732 30.397 29.700 -0.059 0.000 1.006 49 E HN 0.316 nan 8.360 nan 0.000 0.417 50 Q N 1.734 121.317 119.800 -0.360 0.000 2.386 50 Q HA 0.164 4.484 4.340 -0.033 0.000 0.282 50 Q C 0.606 176.603 176.000 -0.005 0.000 1.050 50 Q CA 1.104 56.777 55.803 -0.218 0.000 0.918 50 Q CB 0.565 29.173 28.738 -0.216 0.000 1.266 50 Q HN 0.975 nan 8.270 nan 0.000 0.423 51 G N 1.551 110.408 108.800 0.095 0.000 2.136 51 G HA2 -0.245 3.695 3.960 -0.033 0.000 0.242 51 G HA3 -0.245 3.695 3.960 -0.033 0.000 0.242 51 G C -0.011 174.937 174.900 0.080 0.000 0.989 51 G CA 0.233 45.378 45.100 0.075 0.000 0.682 51 G HN 0.479 nan 8.290 nan 0.000 0.522 52 S N -1.322 114.448 115.700 0.118 0.000 2.672 52 S HA 0.665 5.115 4.470 -0.033 0.000 0.276 52 S C 0.344 175.007 174.600 0.105 0.000 1.207 52 S CA -0.459 57.802 58.200 0.102 0.000 1.002 52 S CB 2.308 65.577 63.200 0.115 0.000 0.998 52 S HN 0.626 nan 8.310 nan 0.000 0.542 53 V N 2.941 122.907 119.914 0.086 0.000 2.357 53 V HA 0.439 4.539 4.120 -0.033 0.000 0.284 53 V C -0.019 176.133 176.094 0.095 0.000 1.018 53 V CA -0.598 61.758 62.300 0.092 0.000 0.841 53 V CB 1.136 32.999 31.823 0.068 0.000 0.991 53 V HN 0.724 nan 8.190 nan 0.000 0.437 54 V N 2.980 122.968 119.914 0.123 0.000 2.850 54 V HA 0.749 4.849 4.120 -0.033 0.000 0.315 54 V C -0.343 175.844 176.094 0.155 0.000 1.064 54 V CA -0.970 61.393 62.300 0.106 0.000 0.979 54 V CB 1.801 33.658 31.823 0.058 0.000 1.039 54 V HN 0.906 nan 8.190 nan 0.000 0.452 55 K N 1.702 122.170 120.400 0.114 0.000 2.244 55 K HA 0.641 4.941 4.320 -0.033 0.000 0.260 55 K C -0.084 176.585 176.600 0.114 0.000 0.951 55 K CA -0.260 56.106 56.287 0.133 0.000 0.826 55 K CB 1.877 34.428 32.500 0.084 0.000 1.108 55 K HN 0.602 nan 8.250 nan 0.000 0.433 56 S N 0.623 116.425 115.700 0.170 0.000 2.618 56 S HA -0.020 4.430 4.470 -0.033 0.000 0.254 56 S C 1.165 175.801 174.600 0.061 0.000 1.284 56 S CA 0.135 58.396 58.200 0.102 0.000 0.975 56 S CB 0.267 63.590 63.200 0.205 0.000 1.022 56 S HN 0.779 nan 8.310 nan 0.000 0.571 57 S N 0.359 116.084 115.700 0.042 0.000 2.528 57 S HA 0.169 4.619 4.470 -0.033 0.000 0.219 57 S C 0.797 175.419 174.600 0.037 0.000 0.985 57 S CA 0.071 58.291 58.200 0.032 0.000 0.914 57 S CB -0.304 62.910 63.200 0.023 0.000 0.776 57 S HN 0.640 nan 8.310 nan 0.000 0.526 58 N N 0.786 119.517 118.700 0.052 0.000 2.204 58 N HA 0.239 4.959 4.740 -0.033 0.000 0.219 58 N C 0.919 176.461 175.510 0.053 0.000 1.151 58 N CA 0.465 53.544 53.050 0.048 0.000 0.867 58 N CB 0.936 39.454 38.487 0.051 0.000 1.043 58 N HN 0.580 nan 8.380 nan 0.000 0.516 59 G N 1.269 110.107 108.800 0.064 0.000 2.184 59 G HA2 -0.330 3.610 3.960 -0.033 0.000 0.264 59 G HA3 -0.330 3.610 3.960 -0.033 0.000 0.264 59 G C 0.339 175.279 174.900 0.067 0.000 0.975 59 G CA 0.251 45.387 45.100 0.059 0.000 0.642 59 G HN 0.519 nan 8.290 nan 0.000 0.536 60 A N 1.257 124.133 122.820 0.093 0.000 2.520 60 A HA 0.568 4.868 4.320 -0.033 0.000 0.245 60 A C 0.619 178.240 177.584 0.063 0.000 1.072 60 A CA 0.179 52.242 52.037 0.042 0.000 0.761 60 A CB 0.237 19.271 19.000 0.057 0.000 1.004 60 A HN 0.681 nan 8.150 nan 0.000 0.499 61 L N 2.433 123.608 121.223 -0.080 0.000 2.312 61 L HA 0.517 4.837 4.340 -0.033 0.000 0.281 61 L C -0.554 176.189 176.870 -0.210 0.000 1.070 61 L CA 0.350 55.173 54.840 -0.029 0.000 0.805 61 L CB 0.168 42.213 42.059 -0.023 0.000 1.174 61 L HN 0.625 nan 8.230 nan 0.000 0.434 62 F N 2.932 122.898 119.950 0.028 0.000 2.547 62 F HA 0.402 4.909 4.527 -0.033 0.000 0.316 62 F C -0.034 175.786 175.800 0.033 0.000 1.121 62 F CA -0.822 57.200 58.000 0.036 0.000 0.911 62 F CB 2.049 41.063 39.000 0.024 0.000 1.179 62 F HN 0.197 nan 8.300 nan 0.000 0.443 63 L N 4.359 125.699 121.223 0.194 0.000 2.326 63 L HA 0.686 5.006 4.340 -0.033 0.000 0.278 63 L C -0.969 175.988 176.870 0.145 0.000 1.092 63 L CA -0.235 54.689 54.840 0.139 0.000 0.810 63 L CB 1.079 43.196 42.059 0.097 0.000 1.153 63 L HN 0.380 nan 8.230 nan 0.000 0.439 64 V N 6.850 126.840 119.914 0.126 0.000 2.409 64 V HA 0.548 4.648 4.120 -0.033 0.000 0.291 64 V C -0.120 176.110 176.094 0.226 0.000 1.020 64 V CA -0.452 61.900 62.300 0.086 0.000 0.848 64 V CB 1.436 33.263 31.823 0.006 0.000 0.990 64 V HN 0.675 nan 8.190 nan 0.000 0.430 65 L N 4.267 125.610 121.223 0.201 0.000 2.415 65 L HA 0.630 4.950 4.340 -0.033 0.000 0.256 65 L C -0.096 176.954 176.870 0.299 0.000 1.010 65 L CA -0.911 54.104 54.840 0.293 0.000 0.826 65 L CB 2.713 44.856 42.059 0.140 0.000 1.405 65 L HN 0.488 nan 8.230 nan 0.000 0.410 66 R N 2.070 122.761 120.500 0.319 0.000 2.389 66 R HA 0.265 4.585 4.340 -0.033 0.000 0.295 66 R C -2.309 174.049 176.300 0.097 0.000 1.075 66 R CA -1.552 54.682 56.100 0.224 0.000 1.005 66 R CB 0.229 30.608 30.300 0.131 0.000 0.987 66 R HN 0.244 nan 8.270 nan 0.000 0.452 67 P HA 0.015 nan 4.420 nan 0.000 0.271 67 P C -0.148 177.171 177.300 0.031 0.000 1.216 67 P CA 0.101 63.230 63.100 0.048 0.000 0.776 67 P CB 0.616 32.355 31.700 0.065 0.000 0.881 68 L N 2.444 123.682 121.223 0.026 0.000 2.475 68 L HA 0.088 4.408 4.340 -0.033 0.000 0.253 68 L C 2.182 179.060 176.870 0.013 0.000 1.198 68 L CA -0.712 54.133 54.840 0.009 0.000 0.814 68 L CB -0.124 41.940 42.059 0.008 0.000 1.134 68 L HN 0.269 nan 8.230 nan 0.000 0.478 69 L N 1.571 122.788 121.223 -0.010 0.000 2.042 69 L HA -0.157 4.163 4.340 -0.033 0.000 0.210 69 L C 2.103 178.991 176.870 0.030 0.000 1.076 69 L CA 1.638 56.477 54.840 -0.003 0.000 0.749 69 L CB -0.393 41.640 42.059 -0.043 0.000 0.893 69 L HN 0.488 nan 8.230 nan 0.000 0.432 70 V N -0.270 119.647 119.914 0.005 0.000 2.407 70 V HA -0.278 3.822 4.120 -0.033 0.000 0.248 70 V C 2.119 178.206 176.094 -0.011 0.000 1.055 70 V CA 2.276 64.571 62.300 -0.009 0.000 1.049 70 V CB -0.511 31.307 31.823 -0.009 0.000 0.662 70 V HN 0.561 nan 8.190 nan 0.000 0.455 71 D N -1.034 119.373 120.400 0.010 0.000 2.097 71 D HA -0.197 4.423 4.640 -0.033 0.000 0.197 71 D C 1.889 178.188 176.300 -0.002 0.000 0.984 71 D CA 1.976 55.978 54.000 0.004 0.000 0.826 71 D CB -0.425 40.389 40.800 0.023 0.000 0.973 71 D HN 0.656 nan 8.370 nan 0.000 0.460 72 Y N 2.054 122.310 120.300 -0.074 0.000 2.097 72 Y HA -0.242 4.288 4.550 -0.033 0.000 0.282 72 Y C 2.304 178.147 175.900 -0.094 0.000 1.152 72 Y CA 1.238 59.286 58.100 -0.086 0.000 1.136 72 Y CB -0.542 37.854 38.460 -0.107 0.000 0.975 72 Y HN -0.229 nan 8.280 nan 0.000 0.498 73 V N 0.619 120.457 119.914 -0.126 0.000 2.469 73 V HA -0.331 3.769 4.120 -0.033 0.000 0.251 73 V C 2.042 177.978 176.094 -0.264 0.000 1.064 73 V CA 2.040 64.211 62.300 -0.216 0.000 1.066 73 V CB -0.554 31.219 31.823 -0.085 0.000 0.667 73 V HN 0.485 nan 8.190 nan 0.000 0.461 74 M N -0.263 119.213 119.600 -0.207 0.000 2.561 74 M HA 0.117 4.577 4.480 -0.033 0.000 0.238 74 M C 1.488 177.675 176.300 -0.188 0.000 1.131 74 M CA 0.772 55.955 55.300 -0.195 0.000 1.046 74 M CB -0.412 32.105 32.600 -0.139 0.000 1.532 74 M HN 0.578 nan 8.290 nan 0.000 0.497 75 S N -1.507 114.050 115.700 -0.240 0.000 2.846 75 S HA 0.377 4.828 4.470 -0.033 0.000 0.249 75 S C 0.417 174.866 174.600 -0.251 0.000 1.028 75 S CA -0.592 57.487 58.200 -0.201 0.000 1.043 75 S CB 0.125 63.238 63.200 -0.146 0.000 0.990 75 S HN 0.276 nan 8.310 nan 0.000 0.564 76 M N 2.003 121.400 119.600 -0.339 0.000 2.202 76 M HA 0.404 4.864 4.480 -0.033 0.000 0.316 76 M C -2.303 173.910 176.300 -0.146 0.000 1.138 76 M CA -1.700 53.419 55.300 -0.303 0.000 1.151 76 M CB -0.815 31.578 32.600 -0.346 0.000 1.422 76 M HN -0.051 nan 8.290 nan 0.000 0.471 77 P HA 0.096 nan 4.420 nan 0.000 0.268 77 P C -0.625 176.665 177.300 -0.017 0.000 1.208 77 P CA -0.150 62.948 63.100 -0.003 0.000 0.777 77 P CB 0.365 32.104 31.700 0.066 0.000 0.875 78 R N 0.932 121.421 120.500 -0.019 0.000 2.638 78 R HA 0.443 4.763 4.340 -0.033 0.000 0.268 78 R C 0.815 177.006 176.300 -0.182 0.000 1.006 78 R CA 1.627 57.684 56.100 -0.072 0.000 1.088 78 R CB -0.525 29.755 30.300 -0.032 0.000 0.950 78 R HN 0.833 nan 8.270 nan 0.000 0.419 79 G N 3.172 111.793 108.800 -0.298 0.000 2.364 79 G HA2 0.255 4.195 3.960 -0.033 0.000 0.286 79 G HA3 0.255 4.195 3.960 -0.033 0.000 0.286 79 G C -2.792 171.864 174.900 -0.407 0.000 1.241 79 G CA -0.965 43.787 45.100 -0.580 0.000 0.887 79 G HN 0.524 nan 8.290 nan 0.000 0.484 80 P HA 0.300 nan 4.420 nan 0.000 0.265 80 P C -0.375 176.805 177.300 -0.200 0.000 1.187 80 P CA 0.019 62.906 63.100 -0.355 0.000 0.766 80 P CB 0.600 32.045 31.700 -0.425 0.000 0.820 81 Q N 2.778 122.511 119.800 -0.113 0.000 2.247 81 Q HA 0.144 4.464 4.340 -0.033 0.000 0.288 81 Q C -0.405 175.547 176.000 -0.080 0.000 1.079 81 Q CA 0.003 55.764 55.803 -0.070 0.000 0.932 81 Q CB -0.259 28.484 28.738 0.008 0.000 1.133 81 Q HN 0.349 nan 8.270 nan 0.000 0.377 82 V N 3.169 122.992 119.914 -0.151 0.000 2.924 82 V HA 0.265 4.365 4.120 -0.033 0.000 0.305 82 V C 0.659 176.631 176.094 -0.203 0.000 1.073 82 V CA -0.781 61.402 62.300 -0.194 0.000 1.098 82 V CB 0.589 32.254 31.823 -0.263 0.000 1.000 82 V HN 0.909 nan 8.190 nan 0.000 0.484 83 I N 3.195 123.656 120.570 -0.181 0.000 2.754 83 I HA 0.284 4.434 4.170 -0.033 0.000 0.285 83 I C -0.225 175.763 176.117 -0.216 0.000 1.166 83 I CA -0.263 60.935 61.300 -0.169 0.000 1.417 83 I CB 0.485 38.257 38.000 -0.380 0.000 1.382 83 I HN 0.725 nan 8.210 nan 0.000 0.588 84 Y N 7.585 127.868 120.300 -0.028 0.000 2.300 84 Y HA 0.237 4.767 4.550 -0.034 0.000 0.328 84 Y C -1.544 174.334 175.900 -0.036 0.000 1.270 84 Y CA -1.277 56.810 58.100 -0.021 0.000 1.352 84 Y CB 0.191 38.654 38.460 0.005 0.000 1.286 84 Y HN 0.501 nan 8.280 nan 0.000 0.536 85 P HA -0.218 nan 4.420 nan 0.000 0.215 85 P C 0.987 178.326 177.300 0.065 0.000 1.153 85 P CA 2.230 65.358 63.100 0.047 0.000 0.853 85 P CB 0.132 31.860 31.700 0.047 0.000 0.788 86 K N -0.762 119.698 120.400 0.100 0.000 2.147 86 K HA -0.137 4.163 4.320 -0.033 0.000 0.205 86 K C 1.185 177.846 176.600 0.101 0.000 1.049 86 K CA 1.614 57.953 56.287 0.088 0.000 0.936 86 K CB -0.724 31.828 32.500 0.086 0.000 0.722 86 K HN 0.086 nan 8.250 nan 0.000 0.446 87 D N 1.545 122.007 120.400 0.103 0.000 2.162 87 D HA -0.015 4.605 4.640 -0.033 0.000 0.205 87 D C 2.132 178.425 176.300 -0.012 0.000 0.964 87 D CA 1.352 55.403 54.000 0.085 0.000 0.847 87 D CB -0.179 40.714 40.800 0.155 0.000 0.988 87 D HN 0.357 nan 8.370 nan 0.000 0.480 88 A N 1.562 124.347 122.820 -0.059 0.000 1.908 88 A HA -0.092 4.208 4.320 -0.033 0.000 0.218 88 A C 2.352 179.937 177.584 0.002 0.000 1.181 88 A CA 2.306 54.301 52.037 -0.071 0.000 0.627 88 A CB -0.752 18.200 19.000 -0.080 0.000 0.818 88 A HN 0.231 nan 8.150 nan 0.000 0.445 89 A N -0.711 122.127 122.820 0.029 0.000 1.883 89 A HA -0.251 4.049 4.320 -0.033 0.000 0.217 89 A C 2.136 179.785 177.584 0.107 0.000 1.186 89 A CA 1.754 53.824 52.037 0.054 0.000 0.624 89 A CB -0.616 18.406 19.000 0.036 0.000 0.822 89 A HN 0.661 nan 8.150 nan 0.000 0.444 90 Q N -0.835 119.049 119.800 0.140 0.000 2.230 90 Q HA -0.009 4.311 4.340 -0.033 0.000 0.202 90 Q C 2.050 178.196 176.000 0.245 0.000 0.963 90 Q CA 1.000 56.946 55.803 0.237 0.000 0.866 90 Q CB -0.224 28.727 28.738 0.355 0.000 0.931 90 Q HN 0.750 nan 8.270 nan 0.000 0.452 91 I N 0.050 120.709 120.570 0.149 0.000 2.179 91 I HA -0.274 3.876 4.170 -0.033 0.000 0.242 91 I C 2.237 178.421 176.117 0.111 0.000 1.088 91 I CA 0.962 62.326 61.300 0.106 0.000 1.357 91 I CB -0.294 37.709 38.000 0.004 0.000 1.051 91 I HN 0.024 nan 8.210 nan 0.000 0.409 92 V N 0.314 120.285 119.914 0.095 0.000 2.287 92 V HA -0.351 3.749 4.120 -0.033 0.000 0.248 92 V C 2.433 178.609 176.094 0.138 0.000 1.053 92 V CA 2.419 64.775 62.300 0.094 0.000 1.027 92 V CB -0.863 31.008 31.823 0.080 0.000 0.646 92 V HN 0.468 nan 8.190 nan 0.000 0.447 93 H N 0.036 119.153 119.070 0.078 0.000 2.294 93 H HA -0.043 4.492 4.556 -0.034 0.000 0.306 93 H C 2.346 177.733 175.328 0.098 0.000 1.065 93 H CA 1.636 57.732 56.048 0.080 0.000 1.343 93 H CB 0.146 29.948 29.762 0.067 0.000 1.396 93 H HN 0.301 nan 8.280 nan 0.000 0.506 94 E N -0.368 119.981 120.200 0.249 0.000 2.274 94 E HA -0.039 4.291 4.350 -0.033 0.000 0.194 94 E C 2.207 178.910 176.600 0.171 0.000 0.996 94 E CA 0.843 57.362 56.400 0.198 0.000 0.840 94 E CB -0.295 29.602 29.700 0.328 0.000 0.772 94 E HN 0.629 nan 8.360 nan 0.000 0.491 95 G N 1.193 110.093 108.800 0.166 0.000 2.744 95 G HA2 -0.169 3.771 3.960 -0.033 0.000 0.211 95 G HA3 -0.169 3.771 3.960 -0.033 0.000 0.211 95 G C 0.139 175.110 174.900 0.118 0.000 1.143 95 G CA 0.325 45.508 45.100 0.139 0.000 0.788 95 G HN 0.218 nan 8.290 nan 0.000 0.534 96 D N -0.365 120.090 120.400 0.090 0.000 2.737 96 D HA -0.161 4.459 4.640 -0.033 0.000 0.238 96 D C 0.039 176.442 176.300 0.172 0.000 1.157 96 D CA 0.096 54.159 54.000 0.104 0.000 0.694 96 D CB -1.059 39.813 40.800 0.120 0.000 1.021 96 D HN 0.097 nan 8.370 nan 0.000 0.420 97 I N 2.813 123.435 120.570 0.087 0.000 2.372 97 I HA 0.156 4.306 4.170 -0.033 0.000 0.298 97 I C 0.819 176.943 176.117 0.012 0.000 1.137 97 I CA -0.214 61.080 61.300 -0.010 0.000 1.314 97 I CB -1.701 36.287 38.000 -0.020 0.000 1.444 97 I HN 0.137 nan 8.210 nan 0.000 0.541 98 F N 6.554 126.516 119.950 0.020 0.000 2.403 98 F HA 0.726 5.233 4.527 -0.034 0.000 0.326 98 F C -2.544 173.267 175.800 0.019 0.000 1.081 98 F CA -3.392 54.616 58.000 0.014 0.000 1.041 98 F CB -0.349 38.657 39.000 0.009 0.000 1.234 98 F HN 0.150 nan 8.300 nan 0.000 0.503 99 P HA 0.207 nan 4.420 nan 0.000 0.263 99 P C 0.605 178.006 177.300 0.168 0.000 1.195 99 P CA 1.451 64.627 63.100 0.126 0.000 0.762 99 P CB 0.751 32.527 31.700 0.126 0.000 0.799 100 G N 2.201 111.024 108.800 0.038 0.000 2.195 100 G HA2 -0.181 3.759 3.960 -0.033 0.000 0.246 100 G HA3 -0.181 3.759 3.960 -0.033 0.000 0.246 100 G C 0.474 175.343 174.900 -0.052 0.000 0.984 100 G CA -0.052 45.086 45.100 0.063 0.000 0.633 100 G HN 0.832 nan 8.290 nan 0.000 0.525 101 A N 0.065 122.609 122.820 -0.461 0.000 2.425 101 A HA 0.691 4.991 4.320 -0.033 0.000 0.242 101 A C 0.689 178.102 177.584 -0.285 0.000 1.077 101 A CA 0.326 51.907 52.037 -0.760 0.000 0.781 101 A CB 0.238 18.397 19.000 -1.401 0.000 1.020 101 A HN 0.543 nan 8.150 nan 0.000 0.494 102 R N 0.709 121.111 120.500 -0.164 0.000 2.229 102 R HA 0.491 4.811 4.340 -0.033 0.000 0.332 102 R C -1.313 174.959 176.300 -0.047 0.000 0.989 102 R CA -0.339 55.728 56.100 -0.055 0.000 0.842 102 R CB 1.392 31.695 30.300 0.006 0.000 1.119 102 R HN 0.412 nan 8.270 nan 0.000 0.456 103 V N 4.757 124.657 119.914 -0.023 0.000 2.555 103 V HA 0.337 4.437 4.120 -0.033 0.000 0.302 103 V C -0.613 175.521 176.094 0.067 0.000 1.038 103 V CA -0.976 61.327 62.300 0.005 0.000 0.887 103 V CB 1.830 33.643 31.823 -0.017 0.000 0.991 103 V HN 0.499 nan 8.190 nan 0.000 0.434 104 L N 4.274 125.548 121.223 0.084 0.000 2.295 104 L HA 0.669 4.989 4.340 -0.033 0.000 0.285 104 L C -0.257 176.686 176.870 0.121 0.000 1.035 104 L CA 0.386 55.301 54.840 0.125 0.000 0.806 104 L CB 1.348 43.476 42.059 0.115 0.000 1.214 104 L HN 0.857 nan 8.230 nan 0.000 0.426 105 E N 4.186 124.483 120.200 0.162 0.000 2.293 105 E HA 0.810 5.140 4.350 -0.033 0.000 0.270 105 E C -1.957 174.749 176.600 0.176 0.000 0.879 105 E CA -0.922 55.562 56.400 0.140 0.000 0.756 105 E CB 1.911 31.697 29.700 0.143 0.000 1.208 105 E HN 0.852 nan 8.360 nan 0.000 0.428 106 A N 2.521 125.411 122.820 0.117 0.000 2.488 106 A HA 0.677 4.977 4.320 -0.033 0.000 0.295 106 A C -0.165 177.460 177.584 0.068 0.000 1.045 106 A CA -0.064 52.043 52.037 0.117 0.000 0.703 106 A CB 1.360 20.407 19.000 0.077 0.000 1.271 106 A HN 1.131 nan 8.150 nan 0.000 0.400 107 G N 0.682 109.533 108.800 0.085 0.000 3.144 107 G HA2 0.250 4.190 3.960 -0.033 0.000 0.247 107 G HA3 0.250 4.190 3.960 -0.033 0.000 0.247 107 G C 0.892 175.864 174.900 0.120 0.000 0.899 107 G CA 0.371 45.531 45.100 0.099 0.000 0.822 107 G HN 2.296 nan 8.290 nan 0.000 0.362 108 A N 2.260 125.176 122.820 0.160 0.000 1.933 108 A HA 0.428 4.729 4.320 -0.033 0.000 0.218 108 A C 3.156 180.818 177.584 0.129 0.000 1.175 108 A CA 2.514 54.661 52.037 0.183 0.000 0.628 108 A CB -0.735 18.433 19.000 0.280 0.000 0.814 108 A HN 3.025 nan 8.150 nan 0.000 0.444 109 G N -1.293 107.583 108.800 0.126 0.000 2.602 109 G HA2 -0.356 3.584 3.960 -0.033 0.000 0.310 109 G HA3 -0.356 3.584 3.960 -0.033 0.000 0.310 109 G C 1.093 176.000 174.900 0.012 0.000 1.183 109 G CA 0.852 45.982 45.100 0.049 0.000 0.979 109 G HN 0.911 nan 8.290 nan 0.000 0.545 110 S N 1.630 117.302 115.700 -0.047 0.000 2.575 110 S HA 0.396 4.846 4.470 -0.033 0.000 0.215 110 S C 1.855 176.455 174.600 -0.000 0.000 0.966 110 S CA 1.428 59.605 58.200 -0.039 0.000 0.911 110 S CB 0.096 63.226 63.200 -0.117 0.000 0.780 110 S HN 2.424 nan 8.310 nan 0.000 0.514 111 G N 1.184 109.990 108.800 0.009 0.000 2.148 111 G HA2 -0.322 3.618 3.960 -0.033 0.000 0.254 111 G HA3 -0.322 3.618 3.960 -0.033 0.000 0.254 111 G C 0.880 175.729 174.900 -0.085 0.000 0.981 111 G CA 0.491 45.571 45.100 -0.034 0.000 0.670 111 G HN 0.624 nan 8.290 nan 0.000 0.528 112 A N -0.439 122.328 122.820 -0.089 0.000 1.855 112 A HA 0.276 4.576 4.320 -0.033 0.000 0.215 112 A C 2.359 179.877 177.584 -0.109 0.000 1.191 112 A CA 2.187 54.158 52.037 -0.109 0.000 0.613 112 A CB -0.308 18.604 19.000 -0.148 0.000 0.829 112 A HN 1.291 nan 8.150 nan 0.000 0.442 113 L N 0.111 121.266 121.223 -0.113 0.000 2.083 113 L HA -0.106 4.214 4.340 -0.033 0.000 0.209 113 L C 2.416 179.229 176.870 -0.094 0.000 1.083 113 L CA 2.768 57.542 54.840 -0.110 0.000 0.752 113 L CB -1.082 40.904 42.059 -0.123 0.000 0.899 113 L HN 0.417 nan 8.230 nan 0.000 0.433 114 T N 0.061 114.554 114.554 -0.101 0.000 2.685 114 T HA -0.266 4.064 4.350 -0.033 0.000 0.268 114 T C 1.962 176.541 174.700 -0.202 0.000 1.034 114 T CA 2.096 64.098 62.100 -0.163 0.000 1.149 114 T CB -0.511 68.177 68.868 -0.300 0.000 0.860 114 T HN 0.340 nan 8.240 nan 0.000 0.449 115 L N 0.675 121.794 121.223 -0.174 0.000 2.083 115 L HA -0.096 4.224 4.340 -0.033 0.000 0.209 115 L C 2.846 179.667 176.870 -0.083 0.000 1.083 115 L CA 0.984 55.747 54.840 -0.129 0.000 0.752 115 L CB -0.507 41.486 42.059 -0.112 0.000 0.899 115 L HN 0.242 nan 8.230 nan 0.000 0.433 116 S N -0.227 115.430 115.700 -0.073 0.000 2.406 116 S HA -0.035 4.415 4.470 -0.033 0.000 0.228 116 S C 1.939 176.517 174.600 -0.036 0.000 1.020 116 S CA 0.858 59.030 58.200 -0.046 0.000 0.965 116 S CB -0.095 63.079 63.200 -0.043 0.000 0.798 116 S HN 0.286 nan 8.310 nan 0.000 0.488 117 L N 0.857 122.051 121.223 -0.048 0.000 2.056 117 L HA -0.045 4.275 4.340 -0.033 0.000 0.207 117 L C 2.176 179.024 176.870 -0.037 0.000 1.078 117 L CA 0.993 55.811 54.840 -0.037 0.000 0.749 117 L CB -0.567 41.474 42.059 -0.030 0.000 0.901 117 L HN 0.276 nan 8.230 nan 0.000 0.433 118 L N -0.352 120.842 121.223 -0.049 0.000 2.093 118 L HA -0.191 4.129 4.340 -0.033 0.000 0.208 118 L C 2.867 179.746 176.870 0.014 0.000 1.085 118 L CA 1.143 55.969 54.840 -0.023 0.000 0.755 118 L CB -0.458 41.583 42.059 -0.030 0.000 0.904 118 L HN 0.261 nan 8.230 nan 0.000 0.435 119 R N 0.444 120.955 120.500 0.018 0.000 2.081 119 R HA -0.171 4.149 4.340 -0.033 0.000 0.235 119 R C 2.304 178.611 176.300 0.012 0.000 1.131 119 R CA 1.475 57.588 56.100 0.023 0.000 0.960 119 R CB -0.256 30.045 30.300 0.001 0.000 0.856 119 R HN 0.303 nan 8.270 nan 0.000 0.436 120 A N 0.836 123.657 122.820 0.002 0.000 1.902 120 A HA -0.117 4.183 4.320 -0.033 0.000 0.217 120 A C 2.274 179.850 177.584 -0.013 0.000 1.181 120 A CA 1.707 53.746 52.037 0.003 0.000 0.623 120 A CB -0.702 18.299 19.000 0.001 0.000 0.818 120 A HN 0.372 nan 8.150 nan 0.000 0.443 121 V N -2.967 116.923 119.914 -0.040 0.000 2.667 121 V HA 0.413 4.513 4.120 -0.033 0.000 0.252 121 V C 1.405 177.485 176.094 -0.023 0.000 1.065 121 V CA 0.675 62.935 62.300 -0.067 0.000 1.083 121 V CB -1.822 29.943 31.823 -0.096 0.000 0.692 121 V HN 1.827 nan 8.190 nan 0.000 0.468 122 G N 0.651 109.448 108.800 -0.005 0.000 2.855 122 G HA2 -0.172 3.768 3.960 -0.033 0.000 0.352 122 G HA3 -0.172 3.768 3.960 -0.033 0.000 0.352 122 G C -1.180 173.720 174.900 -0.001 0.000 1.415 122 G CA -0.080 45.025 45.100 0.007 0.000 0.871 122 G HN 0.387 nan 8.290 nan 0.000 0.543 123 P HA -0.017 nan 4.420 nan 0.000 0.219 123 P C 1.733 179.032 177.300 -0.002 0.000 1.146 123 P CA 2.519 65.614 63.100 -0.008 0.000 0.808 123 P CB -0.118 31.579 31.700 -0.006 0.000 0.779 124 A N -0.645 122.180 122.820 0.008 0.000 2.208 124 A HA 0.340 4.640 4.320 -0.033 0.000 0.209 124 A C 1.428 179.019 177.584 0.011 0.000 1.161 124 A CA 0.752 52.797 52.037 0.015 0.000 0.782 124 A CB -0.874 18.143 19.000 0.029 0.000 0.816 124 A HN 0.318 nan 8.150 nan 0.000 0.477 125 G N -1.520 107.277 108.800 -0.004 0.000 2.753 125 G HA2 0.538 4.478 3.960 -0.033 0.000 0.285 125 G HA3 0.538 4.478 3.960 -0.033 0.000 0.285 125 G C -0.678 174.214 174.900 -0.013 0.000 1.344 125 G CA -0.447 44.638 45.100 -0.025 0.000 1.050 125 G HN 0.307 nan 8.290 nan 0.000 0.532 126 Q N -1.530 118.262 119.800 -0.015 0.000 2.418 126 Q HA 0.549 4.869 4.340 -0.033 0.000 0.282 126 Q C -1.991 174.037 176.000 0.045 0.000 1.044 126 Q CA -0.626 55.191 55.803 0.022 0.000 0.813 126 Q CB 2.817 31.568 28.738 0.022 0.000 1.428 126 Q HN 0.383 nan 8.270 nan 0.000 0.402 127 V N 3.919 123.906 119.914 0.122 0.000 2.487 127 V HA 0.519 4.619 4.120 -0.033 0.000 0.298 127 V C -0.555 175.677 176.094 0.230 0.000 1.028 127 V CA -0.553 61.856 62.300 0.182 0.000 0.860 127 V CB 1.740 33.694 31.823 0.218 0.000 0.991 127 V HN 0.664 nan 8.190 nan 0.000 0.427 128 I N 3.655 124.319 120.570 0.156 0.000 2.359 128 I HA 0.414 4.564 4.170 -0.033 0.000 0.284 128 I C 0.007 176.206 176.117 0.136 0.000 1.018 128 I CA 0.101 61.446 61.300 0.075 0.000 1.173 128 I CB 1.608 39.649 38.000 0.069 0.000 1.326 128 I HN 0.517 nan 8.210 nan 0.000 0.462 129 S N 5.332 121.079 115.700 0.079 0.000 2.454 129 S HA 0.556 5.006 4.470 -0.033 0.000 0.306 129 S C -0.818 173.767 174.600 -0.024 0.000 1.100 129 S CA -0.512 57.795 58.200 0.177 0.000 1.087 129 S CB 0.869 64.326 63.200 0.430 0.000 1.019 129 S HN 0.291 nan 8.310 nan 0.000 0.480 130 Y N 1.564 121.891 120.300 0.044 0.000 2.361 130 Y HA 0.538 5.069 4.550 -0.032 0.000 0.332 130 Y C 0.450 176.373 175.900 0.039 0.000 1.101 130 Y CA -0.529 57.579 58.100 0.015 0.000 1.137 130 Y CB 1.288 39.753 38.460 0.008 0.000 1.207 130 Y HN 0.526 nan 8.280 nan 0.000 0.463 131 E N 2.475 122.755 120.200 0.133 0.000 2.432 131 E HA 0.096 4.426 4.350 -0.033 0.000 0.272 131 E C -0.070 176.578 176.600 0.080 0.000 0.937 131 E CA -0.502 55.969 56.400 0.118 0.000 0.812 131 E CB 0.805 30.579 29.700 0.124 0.000 1.377 131 E HN 0.687 nan 8.360 nan 0.000 0.399 132 Q N 3.626 123.468 119.800 0.070 0.000 2.291 132 Q HA 0.022 4.342 4.340 -0.033 0.000 0.205 132 Q C -0.054 175.936 176.000 -0.016 0.000 0.970 132 Q CA 0.660 56.482 55.803 0.031 0.000 0.876 132 Q CB 0.203 28.952 28.738 0.019 0.000 0.935 132 Q HN 0.243 nan 8.270 nan 0.000 0.455 133 R N 0.520 120.988 120.500 -0.055 0.000 2.254 133 R HA 0.404 4.724 4.340 -0.033 0.000 0.318 133 R C 0.627 176.915 176.300 -0.020 0.000 1.031 133 R CA 0.371 56.401 56.100 -0.117 0.000 0.905 133 R CB 1.257 31.312 30.300 -0.407 0.000 1.050 133 R HN 0.217 nan 8.270 nan 0.000 0.456 134 A N 3.594 126.409 122.820 -0.009 0.000 1.902 134 A HA -0.244 4.056 4.320 -0.033 0.000 0.217 134 A C 1.524 179.148 177.584 0.066 0.000 1.181 134 A CA 1.944 53.993 52.037 0.021 0.000 0.623 134 A CB -0.303 18.701 19.000 0.007 0.000 0.818 134 A HN 0.842 nan 8.150 nan 0.000 0.443 135 D N -0.613 119.836 120.400 0.082 0.000 2.097 135 D HA -0.219 4.401 4.640 -0.033 0.000 0.195 135 D C 1.613 178.117 176.300 0.339 0.000 0.989 135 D CA 1.897 56.000 54.000 0.171 0.000 0.827 135 D CB -1.179 39.730 40.800 0.182 0.000 0.966 135 D HN 0.733 nan 8.370 nan 0.000 0.456 136 H N 0.503 119.665 119.070 0.153 0.000 2.352 136 H HA 0.003 4.538 4.556 -0.034 0.000 0.299 136 H C 2.224 177.658 175.328 0.176 0.000 1.097 136 H CA 0.965 57.115 56.048 0.169 0.000 1.311 136 H CB 0.050 29.862 29.762 0.083 0.000 1.377 136 H HN 0.286 nan 8.280 nan 0.000 0.504 137 A N 1.344 124.315 122.820 0.252 0.000 1.940 137 A HA -0.192 4.108 4.320 -0.033 0.000 0.219 137 A C 2.134 179.810 177.584 0.154 0.000 1.176 137 A CA 1.587 53.725 52.037 0.167 0.000 0.631 137 A CB -0.119 18.928 19.000 0.077 0.000 0.814 137 A HN 0.331 nan 8.150 nan 0.000 0.446 138 E N -0.233 120.041 120.200 0.123 0.000 2.106 138 E HA -0.166 4.164 4.350 -0.033 0.000 0.192 138 E C 1.713 178.343 176.600 0.051 0.000 0.984 138 E CA 1.562 57.996 56.400 0.057 0.000 0.806 138 E CB -0.740 28.958 29.700 -0.003 0.000 0.750 138 E HN 0.843 nan 8.360 nan 0.000 0.458 139 H N 0.813 119.935 119.070 0.087 0.000 2.321 139 H HA -0.025 4.511 4.556 -0.033 0.000 0.300 139 H C 2.012 177.392 175.328 0.086 0.000 1.087 139 H CA 1.961 58.046 56.048 0.062 0.000 1.319 139 H CB -0.094 29.679 29.762 0.018 0.000 1.379 139 H HN 0.240 nan 8.280 nan 0.000 0.501 140 A N 0.714 123.691 122.820 0.263 0.000 1.877 140 A HA -0.214 4.086 4.320 -0.033 0.000 0.216 140 A C 2.259 180.040 177.584 0.328 0.000 1.186 140 A CA 1.734 53.926 52.037 0.258 0.000 0.620 140 A CB -0.566 18.630 19.000 0.326 0.000 0.822 140 A HN 0.342 nan 8.150 nan 0.000 0.443 141 R N -0.912 119.808 120.500 0.368 0.000 2.083 141 R HA -0.159 4.161 4.340 -0.033 0.000 0.237 141 R C 2.491 178.942 176.300 0.251 0.000 1.137 141 R CA 1.891 58.223 56.100 0.387 0.000 0.951 141 R CB -0.223 30.198 30.300 0.201 0.000 0.851 141 R HN 0.520 nan 8.270 nan 0.000 0.434 142 R N 0.046 120.640 120.500 0.157 0.000 2.066 142 R HA -0.065 4.255 4.340 -0.033 0.000 0.232 142 R C 1.960 178.338 176.300 0.129 0.000 1.131 142 R CA 1.834 58.000 56.100 0.110 0.000 0.955 142 R CB -0.077 30.250 30.300 0.046 0.000 0.851 142 R HN 0.277 nan 8.270 nan 0.000 0.432 143 N N -0.290 118.491 118.700 0.134 0.000 2.188 143 N HA -0.128 4.592 4.740 -0.033 0.000 0.184 143 N C 1.724 177.329 175.510 0.159 0.000 1.018 143 N CA 1.209 54.345 53.050 0.145 0.000 0.858 143 N CB -0.267 38.269 38.487 0.081 0.000 0.989 143 N HN 0.049 nan 8.380 nan 0.000 0.426 144 V N 0.718 120.678 119.914 0.077 0.000 2.358 144 V HA -0.135 3.965 4.120 -0.033 0.000 0.246 144 V C 2.249 178.428 176.094 0.143 0.000 1.047 144 V CA 1.449 63.743 62.300 -0.010 0.000 1.035 144 V CB -0.574 31.021 31.823 -0.379 0.000 0.658 144 V HN 0.256 nan 8.190 nan 0.000 0.452 145 S N 0.523 116.328 115.700 0.175 0.000 2.383 145 S HA -0.095 4.355 4.470 -0.033 0.000 0.227 145 S C 2.034 176.704 174.600 0.117 0.000 1.026 145 S CA 1.219 59.526 58.200 0.179 0.000 0.981 145 S CB -0.536 62.754 63.200 0.149 0.000 0.818 145 S HN 0.696 nan 8.310 nan 0.000 0.472 146 G N -0.282 108.577 108.800 0.098 0.000 2.470 146 G HA2 -0.223 3.717 3.960 -0.033 0.000 0.220 146 G HA3 -0.223 3.717 3.960 -0.033 0.000 0.220 146 G C 1.584 176.399 174.900 -0.142 0.000 1.121 146 G CA 0.972 46.111 45.100 0.065 0.000 0.766 146 G HN 0.597 nan 8.290 nan 0.000 0.553 147 C N -0.886 118.210 119.300 -0.341 0.000 2.485 147 C HA 0.252 4.692 4.460 -0.033 0.000 0.278 147 C C 2.280 176.903 174.990 -0.610 0.000 1.356 147 C CA 0.579 59.087 59.018 -0.849 0.000 1.747 147 C CB -0.673 26.477 27.740 -0.983 0.000 2.001 147 C HN 0.535 nan 8.230 nan 0.000 0.501 148 Y N 0.016 120.205 120.300 -0.185 0.000 2.479 148 Y HA 0.326 4.856 4.550 -0.034 0.000 0.283 148 Y C 2.287 178.141 175.900 -0.076 0.000 1.109 148 Y CA 1.107 59.137 58.100 -0.118 0.000 1.239 148 Y CB -0.088 38.323 38.460 -0.081 0.000 1.108 148 Y HN 0.344 nan 8.280 nan 0.000 0.548 149 G N 0.052 108.907 108.800 0.091 0.000 2.201 149 G HA2 -0.210 3.730 3.960 -0.033 0.000 0.212 149 G HA3 -0.210 3.730 3.960 -0.033 0.000 0.212 149 G C 0.035 174.976 174.900 0.069 0.000 0.994 149 G CA 0.178 45.312 45.100 0.055 0.000 0.644 149 G HN 0.425 nan 8.290 nan 0.000 0.508 150 Q N -0.403 119.457 119.800 0.100 0.000 2.721 150 Q HA 0.559 4.879 4.340 -0.033 0.000 0.282 150 Q C -3.259 172.786 176.000 0.076 0.000 0.932 150 Q CA -1.363 54.483 55.803 0.072 0.000 0.816 150 Q CB 1.616 30.377 28.738 0.039 0.000 1.506 150 Q HN 0.044 nan 8.270 nan 0.000 0.399 151 P HA 0.169 nan 4.420 nan 0.000 0.266 151 P C -2.435 174.859 177.300 -0.010 0.000 1.215 151 P CA -0.490 62.662 63.100 0.087 0.000 0.763 151 P CB -0.174 31.580 31.700 0.090 0.000 0.806 152 P HA 0.001 nan 4.420 nan 0.000 0.266 152 P C 0.126 177.391 177.300 -0.057 0.000 1.195 152 P CA 0.211 63.164 63.100 -0.244 0.000 0.768 152 P CB 0.470 31.905 31.700 -0.442 0.000 0.838 153 D N 0.167 120.522 120.400 -0.075 0.000 2.349 153 D HA -0.093 4.527 4.640 -0.033 0.000 0.224 153 D C 0.567 176.862 176.300 -0.009 0.000 1.029 153 D CA 0.295 54.277 54.000 -0.030 0.000 0.879 153 D CB -0.699 40.079 40.800 -0.036 0.000 0.906 153 D HN 0.258 nan 8.370 nan 0.000 0.528 154 N N -0.565 118.138 118.700 0.004 0.000 2.275 154 N HA 0.054 4.774 4.740 -0.033 0.000 0.236 154 N C -1.164 174.423 175.510 0.128 0.000 1.154 154 N CA -0.640 52.430 53.050 0.033 0.000 0.866 154 N CB -0.415 38.074 38.487 0.003 0.000 1.093 154 N HN 0.202 nan 8.380 nan 0.000 0.515 155 W N 1.897 123.147 121.300 -0.083 0.000 2.538 155 W HA 0.498 5.138 4.660 -0.034 0.000 0.322 155 W C -0.827 175.654 176.519 -0.062 0.000 1.028 155 W CA -1.231 56.075 57.345 -0.065 0.000 1.228 155 W CB 1.088 30.511 29.460 -0.062 0.000 1.356 155 W HN -0.078 nan 8.180 nan 0.000 0.452 156 R N 6.669 126.948 120.500 -0.368 0.000 2.343 156 R HA 0.529 4.849 4.340 -0.033 0.000 0.320 156 R C -1.755 174.034 176.300 -0.853 0.000 0.956 156 R CA -0.859 54.931 56.100 -0.516 0.000 0.836 156 R CB 1.109 31.249 30.300 -0.267 0.000 1.151 156 R HN 0.557 nan 8.270 nan 0.000 0.450 157 L N 5.799 126.423 121.223 -0.997 0.000 2.272 157 L HA 0.387 4.707 4.340 -0.033 0.000 0.289 157 L C -1.358 175.188 176.870 -0.540 0.000 1.032 157 L CA -0.399 53.923 54.840 -0.864 0.000 0.810 157 L CB 1.798 43.239 42.059 -1.031 0.000 1.205 157 L HN 0.363 nan 8.230 nan 0.000 0.422 158 V N 6.196 125.785 119.914 -0.542 0.000 2.347 158 V HA 0.284 4.384 4.120 -0.033 0.000 0.280 158 V C 0.072 175.986 176.094 -0.300 0.000 1.021 158 V CA -0.751 61.237 62.300 -0.519 0.000 0.847 158 V CB 1.502 32.741 31.823 -0.973 0.000 0.990 158 V HN 0.493 nan 8.190 nan 0.000 0.444 159 V N 5.362 125.177 119.914 -0.166 0.000 2.149 159 V HA 0.419 4.519 4.120 -0.033 0.000 0.245 159 V C 0.545 176.635 176.094 -0.006 0.000 1.349 159 V CA 0.432 62.694 62.300 -0.063 0.000 1.289 159 V CB -0.543 31.250 31.823 -0.051 0.000 1.401 159 V HN 1.056 nan 8.190 nan 0.000 0.501 160 S N 1.256 116.997 115.700 0.067 0.000 2.611 160 S HA 0.357 4.807 4.470 -0.033 0.000 0.268 160 S C -1.244 173.473 174.600 0.195 0.000 1.156 160 S CA -0.943 57.331 58.200 0.122 0.000 0.817 160 S CB 1.895 65.175 63.200 0.133 0.000 1.122 160 S HN 0.386 nan 8.310 nan 0.000 0.466 161 D N 0.777 121.239 120.400 0.102 0.000 2.425 161 D HA 0.093 4.713 4.640 -0.033 0.000 0.247 161 D C 1.184 177.472 176.300 -0.019 0.000 1.147 161 D CA -0.398 53.627 54.000 0.041 0.000 0.879 161 D CB 1.146 41.948 40.800 0.003 0.000 1.179 161 D HN 0.548 nan 8.370 nan 0.000 0.456 162 L N 5.220 126.352 121.223 -0.153 0.000 2.127 162 L HA -0.105 4.215 4.340 -0.033 0.000 0.211 162 L C 2.060 178.729 176.870 -0.335 0.000 1.089 162 L CA 2.286 56.813 54.840 -0.522 0.000 0.757 162 L CB -0.840 40.952 42.059 -0.444 0.000 0.899 162 L HN 0.545 nan 8.230 nan 0.000 0.434 163 A N -0.947 121.774 122.820 -0.164 0.000 2.024 163 A HA -0.203 4.097 4.320 -0.033 0.000 0.220 163 A C 1.696 179.239 177.584 -0.070 0.000 1.164 163 A CA 1.886 53.865 52.037 -0.095 0.000 0.643 163 A CB -0.674 18.295 19.000 -0.052 0.000 0.806 163 A HN 0.577 nan 8.150 nan 0.000 0.451 164 D N -0.255 120.109 120.400 -0.060 0.000 2.328 164 D HA 0.111 4.731 4.640 -0.033 0.000 0.221 164 D C 0.535 176.833 176.300 -0.003 0.000 1.072 164 D CA 0.229 54.219 54.000 -0.015 0.000 0.850 164 D CB -0.092 40.718 40.800 0.017 0.000 0.922 164 D HN 0.278 nan 8.370 nan 0.000 0.516 165 S N 0.590 116.245 115.700 -0.074 0.000 2.558 165 S HA -0.066 4.384 4.470 -0.033 0.000 0.291 165 S C 1.025 175.646 174.600 0.035 0.000 1.306 165 S CA 0.249 58.440 58.200 -0.015 0.000 1.056 165 S CB 0.681 63.783 63.200 -0.164 0.000 0.836 165 S HN 0.112 nan 8.310 nan 0.000 0.504 166 E N 3.176 123.426 120.200 0.082 0.000 2.538 166 E HA 0.214 4.544 4.350 -0.033 0.000 0.207 166 E C -0.164 176.469 176.600 0.054 0.000 1.002 166 E CA -0.218 56.214 56.400 0.054 0.000 0.952 166 E CB 0.216 29.944 29.700 0.047 0.000 1.031 166 E HN 0.577 nan 8.360 nan 0.000 0.476 167 L N 2.657 123.927 121.223 0.077 0.000 2.482 167 L HA 0.116 4.436 4.340 -0.033 0.000 0.273 167 L C -1.861 175.035 176.870 0.043 0.000 1.228 167 L CA -1.664 53.215 54.840 0.066 0.000 0.827 167 L CB -0.383 41.732 42.059 0.094 0.000 1.099 167 L HN -0.115 nan 8.230 nan 0.000 0.494 168 P HA 0.068 nan 4.420 nan 0.000 0.272 168 P C -1.090 176.225 177.300 0.025 0.000 1.230 168 P CA -0.438 62.678 63.100 0.026 0.000 0.788 168 P CB 0.347 32.061 31.700 0.023 0.000 0.949 169 D N 0.406 120.817 120.400 0.018 0.000 2.449 169 D HA 0.253 4.873 4.640 -0.033 0.000 0.236 169 D C 1.312 177.622 176.300 0.017 0.000 1.149 169 D CA 1.354 55.362 54.000 0.014 0.000 0.878 169 D CB -0.304 40.499 40.800 0.006 0.000 1.198 169 D HN 0.652 nan 8.370 nan 0.000 0.446 170 G N 1.403 110.213 108.800 0.017 0.000 2.395 170 G HA2 -0.283 3.657 3.960 -0.033 0.000 0.300 170 G HA3 -0.283 3.657 3.960 -0.033 0.000 0.300 170 G C 0.733 175.653 174.900 0.034 0.000 0.998 170 G CA 0.903 46.016 45.100 0.022 0.000 1.046 170 G HN 0.509 nan 8.290 nan 0.000 0.513 171 S N -2.492 113.232 115.700 0.041 0.000 2.540 171 S HA 0.498 4.948 4.470 -0.033 0.000 0.218 171 S C 0.718 175.350 174.600 0.054 0.000 0.977 171 S CA 0.570 58.797 58.200 0.045 0.000 0.918 171 S CB 0.671 63.897 63.200 0.044 0.000 0.806 171 S HN 1.769 nan 8.310 nan 0.000 0.496 172 V N -1.753 118.198 119.914 0.062 0.000 2.823 172 V HA 0.595 4.695 4.120 -0.033 0.000 0.312 172 V C -0.277 175.866 176.094 0.082 0.000 1.072 172 V CA -0.826 61.514 62.300 0.067 0.000 0.937 172 V CB 1.922 33.790 31.823 0.074 0.000 1.013 172 V HN -0.019 nan 8.190 nan 0.000 0.430 173 D N 1.284 121.732 120.400 0.080 0.000 2.240 173 D HA 0.151 4.771 4.640 -0.033 0.000 0.206 173 D C 0.399 176.781 176.300 0.136 0.000 0.963 173 D CA 0.811 54.891 54.000 0.135 0.000 0.863 173 D CB 0.465 41.368 40.800 0.172 0.000 0.973 173 D HN 0.462 nan 8.370 nan 0.000 0.501 174 R N -0.126 120.423 120.500 0.081 0.000 2.698 174 R HA 0.746 5.066 4.340 -0.033 0.000 0.275 174 R C -1.079 175.272 176.300 0.085 0.000 1.001 174 R CA -0.765 55.389 56.100 0.090 0.000 0.896 174 R CB 2.317 32.639 30.300 0.037 0.000 1.218 174 R HN -0.092 nan 8.270 nan 0.000 0.462 175 A N 1.246 124.127 122.820 0.101 0.000 2.449 175 A HA 0.749 5.049 4.320 -0.033 0.000 0.302 175 A C -1.202 176.420 177.584 0.062 0.000 1.048 175 A CA -0.633 51.456 52.037 0.087 0.000 0.708 175 A CB 1.893 20.957 19.000 0.108 0.000 1.274 175 A HN 0.289 nan 8.150 nan 0.000 0.410 176 V N 2.482 122.425 119.914 0.048 0.000 2.638 176 V HA 0.529 4.629 4.120 -0.033 0.000 0.306 176 V C -0.697 175.411 176.094 0.023 0.000 1.052 176 V CA -0.322 61.996 62.300 0.029 0.000 0.885 176 V CB 1.602 33.436 31.823 0.018 0.000 0.999 176 V HN 0.778 nan 8.190 nan 0.000 0.424 177 L N 3.734 124.963 121.223 0.010 0.000 2.362 177 L HA 0.693 5.013 4.340 -0.033 0.000 0.275 177 L C -1.215 175.677 176.870 0.036 0.000 0.998 177 L CA -0.348 54.495 54.840 0.005 0.000 0.820 177 L CB 2.123 44.161 42.059 -0.034 0.000 1.270 177 L HN 0.641 nan 8.230 nan 0.000 0.415 178 D N 5.794 126.222 120.400 0.046 0.000 2.358 178 D HA 0.588 5.208 4.640 -0.033 0.000 0.253 178 D C -0.915 175.418 176.300 0.055 0.000 1.288 178 D CA -0.192 53.871 54.000 0.105 0.000 0.950 178 D CB 0.872 41.739 40.800 0.112 0.000 1.197 178 D HN 0.506 nan 8.370 nan 0.000 0.550 179 M N 0.507 120.110 119.600 0.006 0.000 2.833 179 M HA 0.334 4.794 4.480 -0.033 0.000 0.270 179 M C -0.566 175.672 176.300 -0.104 0.000 1.209 179 M CA -0.927 54.347 55.300 -0.042 0.000 0.826 179 M CB 1.534 34.083 32.600 -0.085 0.000 1.657 179 M HN -0.011 nan 8.290 nan 0.000 0.492 180 L N 0.934 122.091 121.223 -0.110 0.000 2.046 180 L HA 0.124 4.444 4.340 -0.033 0.000 0.208 180 L C 1.116 177.779 176.870 -0.344 0.000 1.077 180 L CA 1.751 56.517 54.840 -0.123 0.000 0.747 180 L CB -0.077 41.949 42.059 -0.055 0.000 0.896 180 L HN 0.885 nan 8.230 nan 0.000 0.432 181 A N -1.014 121.464 122.820 -0.570 0.000 3.030 181 A HA 0.380 4.680 4.320 -0.033 0.000 0.335 181 A C -1.877 174.948 177.584 -1.266 0.000 1.089 181 A CA -0.957 50.261 52.037 -1.366 0.000 0.807 181 A CB 0.108 18.582 19.000 -0.878 0.000 1.099 181 A HN -0.044 nan 8.150 nan 0.000 0.474 182 P HA -0.157 nan 4.420 nan 0.000 0.220 182 P C 1.157 178.256 177.300 -0.335 0.000 1.148 182 P CA 1.105 63.921 63.100 -0.473 0.000 0.803 182 P CB -0.201 31.358 31.700 -0.235 0.000 0.782 183 W N 1.384 122.667 121.300 -0.028 0.000 2.392 183 W HA -0.002 4.656 4.660 -0.004 0.000 0.279 183 W C 1.549 178.064 176.519 -0.008 0.000 1.225 183 W CA 0.610 57.941 57.345 -0.024 0.000 1.233 183 W CB -1.901 27.546 29.460 -0.020 0.000 1.122 183 W HN -0.026 nan 8.180 nan 0.000 0.561 184 E N 0.680 120.763 120.200 -0.194 0.000 2.338 184 E HA -0.126 4.204 4.350 -0.033 0.000 0.197 184 E C 1.813 178.384 176.600 -0.048 0.000 1.007 184 E CA 1.549 57.916 56.400 -0.055 0.000 0.849 184 E CB -0.030 29.585 29.700 -0.141 0.000 0.774 184 E HN 0.412 nan 8.360 nan 0.000 0.506 185 V N -2.610 117.256 119.914 -0.079 0.000 3.380 185 V HA 0.171 4.271 4.120 -0.033 0.000 0.307 185 V C 1.508 177.598 176.094 -0.007 0.000 1.434 185 V CA -0.083 62.180 62.300 -0.061 0.000 1.075 185 V CB -0.154 31.605 31.823 -0.106 0.000 0.954 185 V HN 0.140 nan 8.190 nan 0.000 0.444 186 L N 0.204 121.451 121.223 0.039 0.000 2.083 186 L HA -0.084 4.236 4.340 -0.033 0.000 0.209 186 L C 2.417 179.384 176.870 0.162 0.000 1.083 186 L CA 2.064 56.968 54.840 0.106 0.000 0.752 186 L CB -0.342 41.798 42.059 0.134 0.000 0.899 186 L HN 0.374 nan 8.230 nan 0.000 0.433 187 D N -0.020 120.450 120.400 0.115 0.000 2.117 187 D HA -0.161 4.459 4.640 -0.033 0.000 0.197 187 D C 2.170 178.514 176.300 0.074 0.000 0.987 187 D CA 1.440 55.500 54.000 0.101 0.000 0.829 187 D CB 0.005 40.846 40.800 0.068 0.000 0.961 187 D HN 0.333 nan 8.370 nan 0.000 0.460 188 A N 0.790 123.633 122.820 0.038 0.000 1.877 188 A HA -0.145 4.155 4.320 -0.033 0.000 0.216 188 A C 2.579 180.185 177.584 0.036 0.000 1.186 188 A CA 1.365 53.405 52.037 0.004 0.000 0.620 188 A CB -0.849 18.114 19.000 -0.062 0.000 0.822 188 A HN 0.139 nan 8.150 nan 0.000 0.443 189 V N 0.249 120.208 119.914 0.074 0.000 2.332 189 V HA -0.256 3.845 4.120 -0.033 0.000 0.248 189 V C 2.790 179.025 176.094 0.235 0.000 1.055 189 V CA 2.421 64.809 62.300 0.148 0.000 1.038 189 V CB -0.915 31.008 31.823 0.167 0.000 0.651 189 V HN 0.581 nan 8.190 nan 0.000 0.450 190 S N -0.860 115.008 115.700 0.281 0.000 2.382 190 S HA -0.209 4.241 4.470 -0.033 0.000 0.228 190 S C 2.095 176.700 174.600 0.009 0.000 1.027 190 S CA 1.464 59.755 58.200 0.151 0.000 0.991 190 S CB -0.326 62.960 63.200 0.144 0.000 0.823 190 S HN 0.498 nan 8.310 nan 0.000 0.469 191 R N 0.574 121.094 120.500 0.035 0.000 2.073 191 R HA 0.124 4.445 4.340 -0.033 0.000 0.229 191 R C 2.130 178.439 176.300 0.015 0.000 1.120 191 R CA 0.844 56.949 56.100 0.009 0.000 0.967 191 R CB -0.246 30.064 30.300 0.015 0.000 0.862 191 R HN 0.360 nan 8.270 nan 0.000 0.436 192 L N 0.648 121.893 121.223 0.037 0.000 2.156 192 L HA -0.046 4.274 4.340 -0.033 0.000 0.208 192 L C 0.748 177.650 176.870 0.054 0.000 1.095 192 L CA 0.092 54.958 54.840 0.044 0.000 0.770 192 L CB -0.139 41.948 42.059 0.046 0.000 0.914 192 L HN 0.135 nan 8.230 nan 0.000 0.439 193 L N 0.987 122.253 121.223 0.071 0.000 2.331 193 L HA 0.207 4.527 4.340 -0.033 0.000 0.278 193 L C 0.248 177.137 176.870 0.031 0.000 1.106 193 L CA -0.252 54.638 54.840 0.083 0.000 0.824 193 L CB 1.080 43.239 42.059 0.167 0.000 1.142 193 L HN -0.114 nan 8.230 nan 0.000 0.443 194 V N 3.175 123.115 119.914 0.044 0.000 3.096 194 V HA 0.551 4.651 4.120 -0.033 0.000 0.306 194 V C 0.809 176.905 176.094 0.002 0.000 1.088 194 V CA -0.596 61.718 62.300 0.023 0.000 1.129 194 V CB 0.022 31.873 31.823 0.047 0.000 1.014 194 V HN 1.102 nan 8.190 nan 0.000 0.486 195 A N 2.717 125.526 122.820 -0.018 0.000 2.546 195 A HA 0.504 4.804 4.320 -0.033 0.000 0.243 195 A C 1.625 179.210 177.584 0.002 0.000 1.063 195 A CA 0.552 52.569 52.037 -0.033 0.000 0.757 195 A CB -0.785 18.195 19.000 -0.033 0.000 0.991 195 A HN 2.813 nan 8.150 nan 0.000 0.503 196 G N 1.680 110.483 108.800 0.006 0.000 2.234 196 G HA2 -0.040 3.900 3.960 -0.033 0.000 0.260 196 G HA3 -0.040 3.900 3.960 -0.033 0.000 0.260 196 G C 1.032 175.983 174.900 0.086 0.000 0.987 196 G CA 0.560 45.685 45.100 0.041 0.000 0.625 196 G HN 2.068 nan 8.290 nan 0.000 0.532 197 G N -0.566 108.295 108.800 0.101 0.000 2.554 197 G HA2 0.523 4.463 3.960 -0.033 0.000 0.238 197 G HA3 0.523 4.463 3.960 -0.033 0.000 0.238 197 G C 0.156 175.180 174.900 0.207 0.000 1.259 197 G CA 0.461 45.653 45.100 0.154 0.000 0.843 197 G HN 1.075 nan 8.290 nan 0.000 0.582 198 V N 2.277 122.314 119.914 0.205 0.000 2.427 198 V HA 0.406 4.506 4.120 -0.033 0.000 0.286 198 V C -0.014 176.198 176.094 0.198 0.000 1.034 198 V CA -0.749 61.676 62.300 0.207 0.000 0.893 198 V CB 1.238 33.164 31.823 0.172 0.000 0.982 198 V HN 0.645 nan 8.190 nan 0.000 0.452 199 L N 6.255 127.591 121.223 0.189 0.000 2.313 199 L HA 0.704 5.024 4.340 -0.033 0.000 0.283 199 L C -0.501 176.388 176.870 0.032 0.000 1.013 199 L CA -0.136 54.752 54.840 0.080 0.000 0.816 199 L CB 1.495 43.501 42.059 -0.087 0.000 1.236 199 L HN 0.520 nan 8.230 nan 0.000 0.419 200 M N 5.637 125.255 119.600 0.029 0.000 2.294 200 M HA 0.537 4.997 4.480 -0.033 0.000 0.335 200 M C -0.995 175.299 176.300 -0.011 0.000 1.079 200 M CA -0.556 54.758 55.300 0.024 0.000 0.982 200 M CB 1.756 34.387 32.600 0.053 0.000 1.651 200 M HN 0.334 nan 8.290 nan 0.000 0.437 201 V N 3.642 123.537 119.914 -0.031 0.000 2.540 201 V HA 0.417 4.517 4.120 -0.033 0.000 0.302 201 V C -1.294 174.829 176.094 0.048 0.000 1.035 201 V CA -0.849 61.444 62.300 -0.012 0.000 0.873 201 V CB 2.075 33.867 31.823 -0.052 0.000 0.992 201 V HN 0.777 nan 8.190 nan 0.000 0.428 202 Y N 5.048 125.306 120.300 -0.070 0.000 2.334 202 Y HA 0.689 5.220 4.550 -0.032 0.000 0.336 202 Y C -0.334 175.555 175.900 -0.019 0.000 0.960 202 Y CA -0.723 57.341 58.100 -0.060 0.000 1.164 202 Y CB 1.614 40.043 38.460 -0.053 0.000 1.155 202 Y HN 0.546 nan 8.280 nan 0.000 0.478 203 V N 2.987 122.813 119.914 -0.147 0.000 2.638 203 V HA 0.715 4.815 4.120 -0.033 0.000 0.306 203 V C 0.272 176.322 176.094 -0.073 0.000 1.052 203 V CA -0.205 62.053 62.300 -0.070 0.000 0.885 203 V CB 0.996 32.853 31.823 0.057 0.000 0.999 203 V HN 0.887 nan 8.190 nan 0.000 0.424 204 A N 3.406 126.183 122.820 -0.071 0.000 1.929 204 A HA 0.205 4.505 4.320 -0.033 0.000 0.216 204 A C 1.338 179.103 177.584 0.302 0.000 1.176 204 A CA 1.696 53.745 52.037 0.019 0.000 0.628 204 A CB -0.443 18.558 19.000 0.001 0.000 0.816 204 A HN 1.379 nan 8.150 nan 0.000 0.444 205 T N -3.642 111.061 114.554 0.249 0.000 2.940 205 T HA 0.444 4.774 4.350 -0.033 0.000 0.288 205 T C 0.990 175.780 174.700 0.149 0.000 1.033 205 T CA -0.066 62.174 62.100 0.234 0.000 1.033 205 T CB 1.518 70.458 68.868 0.119 0.000 1.079 205 T HN 0.659 nan 8.240 nan 0.000 0.496 206 V N -0.597 119.332 119.914 0.027 0.000 2.809 206 V HA -0.042 4.058 4.120 -0.033 0.000 0.256 206 V C 2.476 178.497 176.094 -0.122 0.000 1.080 206 V CA 1.842 64.017 62.300 -0.209 0.000 1.102 206 V CB -2.081 29.604 31.823 -0.229 0.000 0.705 206 V HN 1.095 nan 8.190 nan 0.000 0.475 207 T N -1.856 112.672 114.554 -0.045 0.000 2.812 207 T HA -0.207 4.123 4.350 -0.033 0.000 0.264 207 T C 1.953 176.638 174.700 -0.025 0.000 1.042 207 T CA 1.649 63.721 62.100 -0.046 0.000 1.140 207 T CB -0.523 68.332 68.868 -0.022 0.000 0.870 207 T HN 0.551 nan 8.240 nan 0.000 0.445 208 Q N 0.397 120.243 119.800 0.076 0.000 2.050 208 Q HA -0.009 4.311 4.340 -0.033 0.000 0.202 208 Q C 2.325 178.404 176.000 0.133 0.000 0.980 208 Q CA 1.450 57.387 55.803 0.223 0.000 0.840 208 Q CB -0.415 28.472 28.738 0.249 0.000 0.898 208 Q HN 0.426 nan 8.270 nan 0.000 0.424 209 L N 0.355 121.579 121.223 0.002 0.000 1.990 209 L HA -0.240 4.080 4.340 -0.033 0.000 0.213 209 L C 2.378 179.195 176.870 -0.088 0.000 1.072 209 L CA 2.345 57.133 54.840 -0.087 0.000 0.755 209 L CB -1.030 40.843 42.059 -0.310 0.000 0.889 209 L HN 0.118 nan 8.230 nan 0.000 0.432 210 S N -0.855 114.773 115.700 -0.120 0.000 2.359 210 S HA -0.278 4.172 4.470 -0.033 0.000 0.224 210 S C 2.329 176.861 174.600 -0.113 0.000 1.035 210 S CA 1.612 59.743 58.200 -0.114 0.000 1.018 210 S CB -0.435 62.692 63.200 -0.122 0.000 0.876 210 S HN 0.560 nan 8.310 nan 0.000 0.448 211 R N -0.252 120.154 120.500 -0.158 0.000 2.081 211 R HA -0.047 4.273 4.340 -0.033 0.000 0.235 211 R C 2.245 178.478 176.300 -0.112 0.000 1.131 211 R CA 1.700 57.630 56.100 -0.283 0.000 0.960 211 R CB -0.486 29.390 30.300 -0.707 0.000 0.856 211 R HN 0.507 nan 8.270 nan 0.000 0.436 212 I N 0.275 120.903 120.570 0.096 0.000 2.315 212 I HA -0.175 3.976 4.170 -0.033 0.000 0.248 212 I C 1.813 177.942 176.117 0.021 0.000 1.117 212 I CA 1.104 62.503 61.300 0.165 0.000 1.404 212 I CB -0.035 38.090 38.000 0.208 0.000 1.071 212 I HN -0.016 nan 8.210 nan 0.000 0.419 213 V N 0.808 120.711 119.914 -0.018 0.000 2.343 213 V HA -0.211 3.889 4.120 -0.033 0.000 0.247 213 V C 2.523 178.603 176.094 -0.023 0.000 1.051 213 V CA 1.761 64.041 62.300 -0.033 0.000 1.036 213 V CB -0.784 31.018 31.823 -0.035 0.000 0.654 213 V HN 0.384 nan 8.190 nan 0.000 0.451 214 E N 0.393 120.572 120.200 -0.035 0.000 2.106 214 E HA -0.123 4.207 4.350 -0.033 0.000 0.192 214 E C 2.353 178.946 176.600 -0.010 0.000 0.984 214 E CA 1.414 57.796 56.400 -0.030 0.000 0.806 214 E CB -0.586 29.078 29.700 -0.060 0.000 0.750 214 E HN 0.563 nan 8.360 nan 0.000 0.458 215 A N 1.211 124.026 122.820 -0.008 0.000 1.933 215 A HA -0.134 4.166 4.320 -0.033 0.000 0.218 215 A C 2.391 180.012 177.584 0.060 0.000 1.175 215 A CA 1.051 53.109 52.037 0.036 0.000 0.628 215 A CB -0.693 18.358 19.000 0.086 0.000 0.814 215 A HN 0.178 nan 8.150 nan 0.000 0.444 216 L N -1.037 120.189 121.223 0.005 0.000 2.017 216 L HA -0.206 4.114 4.340 -0.033 0.000 0.208 216 L C 2.894 179.856 176.870 0.153 0.000 1.073 216 L CA 1.578 56.403 54.840 -0.024 0.000 0.745 216 L CB -0.495 41.431 42.059 -0.221 0.000 0.894 216 L HN 0.348 nan 8.230 nan 0.000 0.432 217 R N -0.090 120.467 120.500 0.096 0.000 2.081 217 R HA -0.136 4.184 4.340 -0.033 0.000 0.235 217 R C 2.391 178.757 176.300 0.109 0.000 1.131 217 R CA 1.372 57.537 56.100 0.108 0.000 0.960 217 R CB -0.552 29.784 30.300 0.061 0.000 0.856 217 R HN 0.360 nan 8.270 nan 0.000 0.436 218 A N 1.474 124.346 122.820 0.086 0.000 2.019 218 A HA -0.129 4.171 4.320 -0.033 0.000 0.219 218 A C 1.781 179.426 177.584 0.102 0.000 1.164 218 A CA 1.173 53.254 52.037 0.074 0.000 0.644 218 A CB -0.139 18.890 19.000 0.048 0.000 0.805 218 A HN 0.074 nan 8.150 nan 0.000 0.449 219 K N -0.795 119.702 120.400 0.163 0.000 2.283 219 K HA -0.102 4.198 4.320 -0.033 0.000 0.202 219 K C 0.478 177.161 176.600 0.138 0.000 1.048 219 K CA 0.950 57.349 56.287 0.187 0.000 0.948 219 K CB -0.257 32.443 32.500 0.333 0.000 0.742 219 K HN 0.715 nan 8.250 nan 0.000 0.458 220 Q N -1.537 118.349 119.800 0.144 0.000 2.348 220 Q HA -0.221 4.099 4.340 -0.033 0.000 0.221 220 Q C 0.562 176.570 176.000 0.014 0.000 0.735 220 Q CA 1.200 57.052 55.803 0.081 0.000 1.351 220 Q CB -2.591 26.172 28.738 0.042 0.000 1.640 220 Q HN 0.599 nan 8.270 nan 0.000 0.667 221 C N -2.690 116.563 119.300 -0.079 0.000 2.760 221 C HA 0.587 5.027 4.460 -0.033 0.000 0.293 221 C C 0.067 174.745 174.990 -0.519 0.000 1.383 221 C CA -0.960 57.870 59.018 -0.313 0.000 1.771 221 C CB -1.161 26.319 27.740 -0.434 0.000 2.353 221 C HN 0.350 nan 8.230 nan 0.000 0.578 222 W N 1.350 122.670 121.300 0.033 0.000 2.844 222 W HA 0.562 5.202 4.660 -0.033 0.000 0.340 222 W C 0.525 177.068 176.519 0.040 0.000 1.093 222 W CA -0.493 56.876 57.345 0.040 0.000 1.212 222 W CB 1.114 30.601 29.460 0.045 0.000 1.422 222 W HN 0.168 nan 8.180 nan 0.000 0.515 223 T N -1.555 113.184 114.554 0.308 0.000 2.856 223 T HA 0.121 4.451 4.350 -0.033 0.000 0.306 223 T C 0.121 174.935 174.700 0.190 0.000 1.062 223 T CA -0.668 61.549 62.100 0.195 0.000 1.083 223 T CB 1.049 70.013 68.868 0.161 0.000 0.984 223 T HN 0.393 nan 8.240 nan 0.000 0.542 224 E N 2.240 122.520 120.200 0.132 0.000 2.558 224 E HA 0.148 4.478 4.350 -0.033 0.000 0.255 224 E C -2.381 174.286 176.600 0.111 0.000 0.968 224 E CA -1.239 55.227 56.400 0.109 0.000 0.939 224 E CB -0.373 29.377 29.700 0.083 0.000 0.921 224 E HN 0.429 nan 8.360 nan 0.000 0.477 225 P HA 0.112 nan 4.420 nan 0.000 0.271 225 P C -1.120 176.247 177.300 0.112 0.000 1.218 225 P CA 0.028 63.178 63.100 0.083 0.000 0.780 225 P CB 0.564 32.280 31.700 0.027 0.000 0.901 226 R N 2.024 122.625 120.500 0.168 0.000 2.387 226 R HA 0.740 5.060 4.340 -0.033 0.000 0.314 226 R C -1.351 175.151 176.300 0.337 0.000 0.958 226 R CA -0.617 55.634 56.100 0.251 0.000 0.846 226 R CB 0.806 31.281 30.300 0.291 0.000 1.147 226 R HN 0.527 nan 8.270 nan 0.000 0.447 227 A N 4.388 127.392 122.820 0.307 0.000 2.386 227 A HA 0.759 5.059 4.320 -0.033 0.000 0.311 227 A C -1.742 176.086 177.584 0.407 0.000 1.068 227 A CA -0.712 51.454 52.037 0.214 0.000 0.743 227 A CB 0.651 19.684 19.000 0.054 0.000 1.258 227 A HN 0.905 nan 8.150 nan 0.000 0.429 228 W N 1.202 122.594 121.300 0.152 0.000 2.895 228 W HA 0.700 5.342 4.660 -0.031 0.000 0.377 228 W C -1.094 175.580 176.519 0.258 0.000 1.191 228 W CA -0.442 57.009 57.345 0.176 0.000 1.179 228 W CB 0.494 30.027 29.460 0.121 0.000 1.469 228 W HN 0.899 nan 8.180 nan 0.000 0.577 229 E N 0.444 120.910 120.200 0.443 0.000 2.393 229 E HA 0.722 5.052 4.350 -0.033 0.000 0.273 229 E C -1.130 175.671 176.600 0.334 0.000 0.918 229 E CA -1.110 55.436 56.400 0.245 0.000 0.773 229 E CB 2.467 32.267 29.700 0.166 0.000 1.275 229 E HN 0.567 nan 8.360 nan 0.000 0.451 230 T N -0.153 114.519 114.554 0.197 0.000 2.876 230 T HA 0.611 4.941 4.350 -0.033 0.000 0.289 230 T C -0.791 173.954 174.700 0.076 0.000 1.014 230 T CA -0.878 61.325 62.100 0.171 0.000 0.986 230 T CB 0.916 69.897 68.868 0.188 0.000 1.021 230 T HN 0.279 nan 8.240 nan 0.000 0.458 231 L N 2.287 123.553 121.223 0.072 0.000 2.322 231 L HA 0.591 4.911 4.340 -0.033 0.000 0.281 231 L C 0.068 176.967 176.870 0.048 0.000 1.014 231 L CA -0.484 54.382 54.840 0.042 0.000 0.815 231 L CB 1.904 43.991 42.059 0.047 0.000 1.247 231 L HN 0.811 nan 8.230 nan 0.000 0.421 232 Q N 3.534 123.352 119.800 0.031 0.000 2.316 232 Q HA 0.616 4.936 4.340 -0.033 0.000 0.264 232 Q C -0.936 175.095 176.000 0.051 0.000 0.987 232 Q CA -0.758 55.073 55.803 0.047 0.000 0.852 232 Q CB 1.491 30.252 28.738 0.038 0.000 1.287 232 Q HN 0.550 nan 8.270 nan 0.000 0.448 233 R N 2.613 123.168 120.500 0.090 0.000 2.502 233 R HA 0.551 4.871 4.340 -0.033 0.000 0.300 233 R C -0.622 175.770 176.300 0.154 0.000 0.984 233 R CA -0.435 55.717 56.100 0.086 0.000 0.882 233 R CB 1.451 31.803 30.300 0.087 0.000 1.180 233 R HN 0.802 nan 8.270 nan 0.000 0.444 234 G N 2.441 111.294 108.800 0.090 0.000 2.572 234 G HA2 0.270 4.210 3.960 -0.033 0.000 0.261 234 G HA3 0.270 4.210 3.960 -0.033 0.000 0.261 234 G C -1.439 173.537 174.900 0.128 0.000 1.197 234 G CA -0.358 44.823 45.100 0.135 0.000 0.870 234 G HN 0.518 nan 8.290 nan 0.000 0.548 235 W N -0.257 121.023 121.300 -0.033 0.000 2.761 235 W HA 0.399 5.038 4.660 -0.034 0.000 0.340 235 W C 0.037 176.526 176.519 -0.050 0.000 1.072 235 W CA -0.824 56.495 57.345 -0.044 0.000 1.215 235 W CB 1.814 31.256 29.460 -0.031 0.000 1.420 235 W HN 0.413 nan 8.180 nan 0.000 0.519 236 N N 1.859 120.597 118.700 0.064 0.000 2.422 236 N HA 0.407 5.127 4.740 -0.033 0.000 0.266 236 N C -1.555 174.022 175.510 0.112 0.000 1.007 236 N CA -0.022 53.044 53.050 0.026 0.000 0.941 236 N CB 1.267 39.700 38.487 -0.090 0.000 1.115 236 N HN 0.268 nan 8.380 nan 0.000 0.492 237 V N 4.184 124.157 119.914 0.099 0.000 2.462 237 V HA 0.235 4.335 4.120 -0.033 0.000 0.257 237 V C -0.556 175.572 176.094 0.056 0.000 0.944 237 V CA -0.607 61.755 62.300 0.103 0.000 0.903 237 V CB 0.959 32.843 31.823 0.101 0.000 1.128 237 V HN 0.375 nan 8.190 nan 0.000 0.486 238 V N 2.737 122.678 119.914 0.044 0.000 2.380 238 V HA 0.824 4.924 4.120 -0.033 0.000 0.286 238 V C 1.038 177.147 176.094 0.025 0.000 1.015 238 V CA 0.362 62.679 62.300 0.027 0.000 0.834 238 V CB 0.786 32.620 31.823 0.018 0.000 1.009 238 V HN 0.922 nan 8.190 nan 0.000 0.428 239 G N 4.131 112.945 108.800 0.023 0.000 2.611 239 G HA2 -0.292 3.648 3.960 -0.033 0.000 0.301 239 G HA3 -0.292 3.648 3.960 -0.033 0.000 0.301 239 G C 0.725 175.641 174.900 0.027 0.000 1.233 239 G CA 0.674 45.786 45.100 0.021 0.000 0.993 239 G HN 0.622 nan 8.290 nan 0.000 0.553 240 L N 1.601 122.838 121.223 0.024 0.000 2.395 240 L HA 0.320 4.641 4.340 -0.033 0.000 0.218 240 L C 2.447 179.337 176.870 0.034 0.000 1.130 240 L CA 0.836 55.693 54.840 0.028 0.000 0.826 240 L CB -0.344 41.728 42.059 0.022 0.000 0.941 240 L HN 0.707 nan 8.230 nan 0.000 0.451 241 A N 0.932 123.770 122.820 0.029 0.000 2.981 241 A HA 0.387 4.687 4.320 -0.033 0.000 0.280 241 A C -0.157 177.450 177.584 0.039 0.000 1.743 241 A CA -0.045 52.005 52.037 0.023 0.000 1.430 241 A CB -0.670 18.336 19.000 0.010 0.000 1.085 241 A HN 0.038 nan 8.150 nan 0.000 0.597 242 V N 4.139 124.095 119.914 0.070 0.000 2.313 242 V HA 0.680 4.780 4.120 -0.033 0.000 0.278 242 V C 0.141 176.332 176.094 0.160 0.000 1.017 242 V CA -0.429 61.965 62.300 0.156 0.000 0.823 242 V CB 0.359 32.291 31.823 0.180 0.000 1.010 242 V HN 1.030 nan 8.190 nan 0.000 0.443 243 R N 4.028 124.545 120.500 0.029 0.000 2.709 243 R HA 0.587 4.907 4.340 -0.033 0.000 0.270 243 R C -3.437 172.279 176.300 -0.974 0.000 1.038 243 R CA -1.859 53.985 56.100 -0.427 0.000 0.872 243 R CB 1.316 31.450 30.300 -0.278 0.000 1.259 243 R HN 0.294 nan 8.270 nan 0.000 0.473 244 P HA -0.014 nan 4.420 nan 0.000 0.268 244 P C -0.758 176.115 177.300 -0.711 0.000 1.208 244 P CA -0.136 62.104 63.100 -1.432 0.000 0.777 244 P CB 0.513 31.594 31.700 -1.032 0.000 0.875 245 Q N 0.324 119.827 119.800 -0.494 0.000 2.417 245 Q HA 0.051 4.371 4.340 -0.033 0.000 0.241 245 Q C 1.055 176.885 176.000 -0.283 0.000 1.008 245 Q CA 0.142 55.725 55.803 -0.367 0.000 0.901 245 Q CB 0.189 28.814 28.738 -0.188 0.000 1.259 245 Q HN 0.554 nan 8.270 nan 0.000 0.489 246 H N -0.842 118.161 119.070 -0.111 0.000 2.470 246 H HA 0.085 4.620 4.556 -0.034 0.000 0.289 246 H C 0.026 175.312 175.328 -0.070 0.000 1.033 246 H CA 0.068 56.062 56.048 -0.090 0.000 1.331 246 H CB 0.676 30.397 29.762 -0.069 0.000 1.414 246 H HN 0.252 nan 8.280 nan 0.000 0.545 247 S N 0.877 116.601 115.700 0.040 0.000 2.532 247 S HA 0.563 5.013 4.470 -0.033 0.000 0.301 247 S C -0.403 174.189 174.600 -0.013 0.000 1.083 247 S CA -0.858 57.349 58.200 0.013 0.000 1.025 247 S CB 1.858 65.065 63.200 0.012 0.000 1.056 247 S HN 0.303 nan 8.310 nan 0.000 0.494 248 M N 0.916 120.507 119.600 -0.016 0.000 2.644 248 M HA 0.574 5.034 4.480 -0.033 0.000 0.273 248 M C -1.141 175.140 176.300 -0.032 0.000 1.253 248 M CA -0.906 54.381 55.300 -0.022 0.000 0.852 248 M CB 1.776 34.364 32.600 -0.020 0.000 1.708 248 M HN 0.479 nan 8.290 nan 0.000 0.471 249 R N 0.579 121.050 120.500 -0.049 0.000 2.347 249 R HA 0.419 4.739 4.340 -0.033 0.000 0.304 249 R C 0.921 177.180 176.300 -0.067 0.000 1.072 249 R CA 0.779 56.828 56.100 -0.085 0.000 0.980 249 R CB 1.000 31.206 30.300 -0.156 0.000 0.986 249 R HN 0.989 nan 8.270 nan 0.000 0.448 250 G N 2.283 111.054 108.800 -0.048 0.000 2.464 250 G HA2 -0.133 3.807 3.960 -0.033 0.000 0.217 250 G HA3 -0.133 3.807 3.960 -0.033 0.000 0.217 250 G C -0.071 174.839 174.900 0.017 0.000 1.138 250 G CA 0.609 45.700 45.100 -0.015 0.000 0.793 250 G HN 0.721 nan 8.290 nan 0.000 0.539 251 H N -2.098 116.869 119.070 -0.172 0.000 3.094 251 H HA 0.410 4.946 4.556 -0.033 0.000 0.335 251 H C 0.538 175.703 175.328 -0.272 0.000 1.254 251 H CA 0.118 56.028 56.048 -0.230 0.000 1.240 251 H CB 1.056 30.682 29.762 -0.227 0.000 1.936 251 H HN 0.010 nan 8.280 nan 0.000 0.536 252 T N 1.166 115.181 114.554 -0.898 0.000 3.330 252 T HA 0.793 5.123 4.350 -0.033 0.000 0.240 252 T C 0.458 174.559 174.700 -0.997 0.000 0.988 252 T CA 0.475 62.162 62.100 -0.688 0.000 1.253 252 T CB 0.003 68.660 68.868 -0.351 0.000 1.163 252 T HN 0.912 nan 8.240 nan 0.000 0.382 253 A N -0.028 122.134 122.820 -1.097 0.000 2.586 253 A HA 0.665 4.965 4.320 -0.033 0.000 0.290 253 A C -1.819 175.302 177.584 -0.772 0.000 1.086 253 A CA -1.063 50.370 52.037 -1.008 0.000 0.665 253 A CB 0.244 18.409 19.000 -1.393 0.000 1.279 253 A HN 0.311 nan 8.150 nan 0.000 0.423 254 F N -0.039 119.743 119.950 -0.280 0.000 2.370 254 F HA 0.683 5.192 4.527 -0.030 0.000 0.324 254 F C 0.386 175.993 175.800 -0.323 0.000 1.116 254 F CA -0.267 57.602 58.000 -0.217 0.000 1.123 254 F CB 1.077 40.005 39.000 -0.120 0.000 1.238 254 F HN 0.363 nan 8.300 nan 0.000 0.536 255 L N 1.822 122.838 121.223 -0.345 0.000 2.342 255 L HA 0.743 5.063 4.340 -0.033 0.000 0.271 255 L C -1.118 175.355 176.870 -0.662 0.000 1.008 255 L CA -1.016 53.473 54.840 -0.584 0.000 0.818 255 L CB 2.132 43.561 42.059 -1.050 0.000 1.296 255 L HN 0.261 nan 8.230 nan 0.000 0.427 256 V N 1.460 121.141 119.914 -0.388 0.000 2.638 256 V HA 0.789 4.889 4.120 -0.033 0.000 0.306 256 V C -0.420 175.629 176.094 -0.074 0.000 1.052 256 V CA -0.531 61.651 62.300 -0.197 0.000 0.885 256 V CB 1.827 33.591 31.823 -0.098 0.000 0.999 256 V HN 0.841 nan 8.190 nan 0.000 0.424 257 A N 2.816 125.702 122.820 0.109 0.000 2.386 257 A HA 0.959 5.259 4.320 -0.033 0.000 0.311 257 A C -0.430 177.239 177.584 0.142 0.000 1.068 257 A CA -0.551 51.597 52.037 0.185 0.000 0.743 257 A CB 2.163 21.389 19.000 0.377 0.000 1.258 257 A HN 0.838 nan 8.150 nan 0.000 0.429 258 T N 0.678 115.300 114.554 0.112 0.000 2.821 258 T HA 0.629 4.959 4.350 -0.033 0.000 0.306 258 T C -1.229 173.635 174.700 0.274 0.000 1.313 258 T CA -0.600 61.594 62.100 0.158 0.000 1.012 258 T CB 1.120 70.020 68.868 0.054 0.000 1.298 258 T HN 0.754 nan 8.240 nan 0.000 0.502 259 R N 1.451 122.164 120.500 0.356 0.000 2.740 259 R HA 0.597 4.917 4.340 -0.033 0.000 0.282 259 R C -0.807 175.710 176.300 0.363 0.000 0.969 259 R CA -1.170 55.136 56.100 0.345 0.000 0.918 259 R CB 1.337 31.753 30.300 0.195 0.000 1.175 259 R HN 0.295 nan 8.270 nan 0.000 0.464 260 R N 2.546 123.150 120.500 0.174 0.000 2.401 260 R HA 0.222 4.542 4.340 -0.033 0.000 0.299 260 R C -0.372 175.831 176.300 -0.163 0.000 1.064 260 R CA -0.061 55.894 56.100 -0.242 0.000 1.000 260 R CB -0.076 30.082 30.300 -0.237 0.000 0.973 260 R HN 0.519 nan 8.270 nan 0.000 0.438 261 L N 2.419 123.506 121.223 -0.228 0.000 2.456 261 L HA 0.384 4.704 4.340 -0.033 0.000 0.257 261 L C 0.951 177.743 176.870 -0.130 0.000 1.162 261 L CA -0.692 54.073 54.840 -0.125 0.000 0.808 261 L CB 0.649 42.647 42.059 -0.102 0.000 1.136 261 L HN 0.618 nan 8.230 nan 0.000 0.466 262 A N 1.581 124.354 122.820 -0.078 0.000 2.346 262 A HA 0.438 4.738 4.320 -0.033 0.000 0.252 262 A C -2.253 175.287 177.584 -0.073 0.000 1.089 262 A CA -1.173 50.824 52.037 -0.066 0.000 0.797 262 A CB -0.654 18.322 19.000 -0.039 0.000 1.047 262 A HN 0.490 nan 8.150 nan 0.000 0.494 263 P HA 0.220 nan 4.420 nan 0.000 0.260 263 P C 0.766 178.039 177.300 -0.045 0.000 1.185 263 P CA 1.862 64.929 63.100 -0.056 0.000 0.763 263 P CB 0.194 31.869 31.700 -0.041 0.000 0.776 264 G N 2.237 111.010 108.800 -0.046 0.000 2.249 264 G HA2 -0.083 3.857 3.960 -0.033 0.000 0.273 264 G HA3 -0.083 3.857 3.960 -0.033 0.000 0.273 264 G C 0.332 175.215 174.900 -0.028 0.000 1.036 264 G CA 0.034 45.114 45.100 -0.033 0.000 0.824 264 G HN 0.847 nan 8.290 nan 0.000 0.504 265 A N -1.509 121.290 122.820 -0.036 0.000 2.306 265 A HA 0.919 5.219 4.320 -0.033 0.000 0.330 265 A C 0.965 178.537 177.584 -0.019 0.000 1.146 265 A CA 0.194 52.216 52.037 -0.025 0.000 0.827 265 A CB 1.779 20.762 19.000 -0.028 0.000 1.178 265 A HN 0.833 nan 8.150 nan 0.000 0.490 266 V N 1.181 121.091 119.914 -0.007 0.000 3.149 266 V HA 0.341 4.441 4.120 -0.033 0.000 0.217 266 V C 1.852 177.954 176.094 0.013 0.000 1.152 266 V CA 0.790 63.092 62.300 0.003 0.000 1.286 266 V CB -1.541 30.285 31.823 0.005 0.000 1.179 266 V HN 1.240 nan 8.190 nan 0.000 0.509 267 A N 0.000 122.829 122.820 0.014 0.000 2.254 267 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 267 A CA 0.000 52.050 52.037 0.022 0.000 0.836 267 A CB 0.000 19.011 19.000 0.018 0.000 0.831 267 A HN 0.000 nan 8.150 nan 0.000 0.486