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 2g0n_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMQAIKCVVV GDGAVGKTCL LISYTTNAFP GEYIPTVFDN YSANVMVDGK DATA SEQUENCE PVNLGLWDTA GQEDYDRLRP LSYPQTDVFL ICFSLVSPAS FENVRAKWYP DATA SEQUENCE EVRHHCPHTP ILLVGTKLDL RDDKDTIERL RDKKLAPITY PQGLAMAREI DATA SEQUENCE GSVKYLECSA LTQRGLKTVF DEAIRAVLG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.610 174.600 0.017 0.000 1.055 0 S CA 0.000 58.210 58.200 0.016 0.000 1.107 0 S CB 0.000 63.210 63.200 0.016 0.000 0.593 1 M N 2.793 122.404 119.600 0.018 0.000 2.260 1 M HA 0.086 4.565 4.480 -0.003 0.000 0.348 1 M C 0.759 177.073 176.300 0.024 0.000 1.342 1 M CA 0.322 55.635 55.300 0.021 0.000 1.040 1 M CB 0.503 33.116 32.600 0.022 0.000 1.810 1 M HN 0.881 nan 8.290 nan 0.000 0.453 2 Q N 2.905 122.719 119.800 0.024 0.000 2.308 2 Q HA 0.206 4.545 4.340 -0.003 0.000 0.313 2 Q C -1.050 174.970 176.000 0.033 0.000 1.075 2 Q CA 0.298 56.117 55.803 0.027 0.000 0.995 2 Q CB 0.578 29.331 28.738 0.026 0.000 1.107 2 Q HN 0.637 nan 8.270 nan 0.000 0.380 3 A N 5.325 128.165 122.820 0.035 0.000 2.312 3 A HA 0.720 5.038 4.320 -0.003 0.000 0.326 3 A C -0.802 176.806 177.584 0.040 0.000 1.172 3 A CA -0.705 51.359 52.037 0.045 0.000 0.821 3 A CB 0.777 19.806 19.000 0.049 0.000 1.166 3 A HN 0.813 nan 8.150 nan 0.000 0.493 4 I N 1.697 122.298 120.570 0.051 0.000 2.478 4 I HA 0.288 4.457 4.170 -0.003 0.000 0.287 4 I C -0.168 175.975 176.117 0.043 0.000 1.042 4 I CA -0.428 60.893 61.300 0.036 0.000 1.067 4 I CB 2.126 40.152 38.000 0.044 0.000 1.233 4 I HN 0.711 nan 8.210 nan 0.000 0.431 5 K N 6.085 126.474 120.400 -0.018 0.000 2.262 5 K HA 0.412 4.730 4.320 -0.003 0.000 0.282 5 K C -1.123 175.388 176.600 -0.150 0.000 1.066 5 K CA -0.304 55.937 56.287 -0.078 0.000 0.901 5 K CB 1.156 33.509 32.500 -0.245 0.000 1.089 5 K HN 0.676 nan 8.250 nan 0.000 0.476 6 C N 5.302 124.578 119.300 -0.041 0.000 2.322 6 C HA 0.583 5.041 4.460 -0.003 0.000 0.324 6 C C -0.733 174.232 174.990 -0.042 0.000 1.284 6 C CA -0.501 58.481 59.018 -0.061 0.000 1.606 6 C CB 0.336 28.134 27.740 0.096 0.000 2.251 6 C HN 0.615 nan 8.230 nan 0.000 0.502 7 V N 7.013 126.781 119.914 -0.244 0.000 2.459 7 V HA 0.489 4.607 4.120 -0.003 0.000 0.295 7 V C -0.171 175.951 176.094 0.047 0.000 1.029 7 V CA -0.407 61.832 62.300 -0.102 0.000 0.874 7 V CB 1.709 33.335 31.823 -0.327 0.000 0.985 7 V HN 0.727 nan 8.190 nan 0.000 0.438 8 V N 5.930 125.928 119.914 0.141 0.000 2.398 8 V HA 0.656 4.774 4.120 -0.003 0.000 0.286 8 V C -0.052 176.062 176.094 0.033 0.000 1.026 8 V CA -0.458 61.899 62.300 0.095 0.000 0.868 8 V CB 1.575 33.461 31.823 0.106 0.000 0.982 8 V HN 0.761 nan 8.190 nan 0.000 0.443 9 V N 1.813 121.679 119.914 -0.081 0.000 3.040 9 V HA 1.162 5.281 4.120 -0.003 0.000 0.312 9 V C -0.019 175.666 176.094 -0.682 0.000 1.115 9 V CA -0.035 62.042 62.300 -0.372 0.000 0.998 9 V CB 1.657 33.304 31.823 -0.294 0.000 1.042 9 V HN 1.470 nan 8.190 nan 0.000 0.433 10 G N 0.948 108.954 108.800 -1.324 0.000 2.350 10 G HA2 0.333 4.291 3.960 -0.003 0.000 0.304 10 G HA3 0.333 4.291 3.960 -0.003 0.000 0.304 10 G C -1.674 172.909 174.900 -0.529 0.000 1.421 10 G CA -0.651 43.750 45.100 -1.164 0.000 0.934 10 G HN 0.921 nan 8.290 nan 0.000 0.632 11 D N -0.111 120.355 120.400 0.110 0.000 2.390 11 D HA 0.429 5.067 4.640 -0.003 0.000 0.236 11 D C 1.393 177.802 176.300 0.182 0.000 1.189 11 D CA 1.277 55.487 54.000 0.351 0.000 0.887 11 D CB 0.491 41.505 40.800 0.357 0.000 1.198 11 D HN 0.797 nan 8.370 nan 0.000 0.444 12 G N -0.240 108.686 108.800 0.209 0.000 2.321 12 G HA2 0.320 4.279 3.960 -0.003 0.000 0.237 12 G HA3 0.320 4.279 3.960 -0.003 0.000 0.237 12 G C 0.751 175.733 174.900 0.136 0.000 1.282 12 G CA 0.256 45.453 45.100 0.161 0.000 0.886 12 G HN 0.955 nan 8.290 nan 0.000 0.528 13 A N 0.239 123.127 122.820 0.114 0.000 3.021 13 A HA -0.208 4.111 4.320 -0.003 0.000 0.257 13 A C 1.827 179.466 177.584 0.092 0.000 1.277 13 A CA 1.959 54.056 52.037 0.099 0.000 1.012 13 A CB -2.211 16.849 19.000 0.100 0.000 1.147 13 A HN 2.241 nan 8.150 nan 0.000 0.861 14 V N -3.509 116.456 119.914 0.086 0.000 3.217 14 V HA 0.502 4.621 4.120 -0.003 0.000 0.264 14 V C 1.851 177.970 176.094 0.043 0.000 1.135 14 V CA 1.458 63.798 62.300 0.068 0.000 1.142 14 V CB -0.249 31.614 31.823 0.066 0.000 0.754 14 V HN 2.514 nan 8.190 nan 0.000 0.484 15 G N 0.278 109.109 108.800 0.053 0.000 2.141 15 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.164 15 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.164 15 G C 0.504 175.431 174.900 0.045 0.000 1.009 15 G CA 0.267 45.403 45.100 0.060 0.000 0.677 15 G HN 0.477 nan 8.290 nan 0.000 0.508 16 K N -0.326 120.096 120.400 0.037 0.000 2.026 16 K HA -0.064 4.254 4.320 -0.003 0.000 0.208 16 K C 2.538 179.165 176.600 0.045 0.000 1.048 16 K CA 1.895 58.205 56.287 0.039 0.000 0.929 16 K CB -0.280 32.240 32.500 0.034 0.000 0.713 16 K HN 0.317 nan 8.250 nan 0.000 0.439 17 T N 0.995 115.574 114.554 0.042 0.000 2.777 17 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 17 T C 2.197 176.848 174.700 -0.080 0.000 1.040 17 T CA 1.124 63.226 62.100 0.003 0.000 1.141 17 T CB -0.418 68.466 68.868 0.028 0.000 0.868 17 T HN 0.286 nan 8.240 nan 0.000 0.444 18 C N 0.986 120.248 119.300 -0.063 0.000 2.413 18 C HA 0.015 4.473 4.460 -0.003 0.000 0.277 18 C C 2.649 177.644 174.990 0.008 0.000 1.265 18 C CA 0.257 59.215 59.018 -0.100 0.000 1.752 18 C CB -1.384 26.331 27.740 -0.042 0.000 1.998 18 C HN 0.514 nan 8.230 nan 0.000 0.489 19 L N 0.488 121.747 121.223 0.059 0.000 2.012 19 L HA -0.155 4.184 4.340 -0.003 0.000 0.210 19 L C 2.369 179.304 176.870 0.109 0.000 1.073 19 L CA 1.943 56.853 54.840 0.116 0.000 0.748 19 L CB -0.465 41.661 42.059 0.111 0.000 0.891 19 L HN 0.310 nan 8.230 nan 0.000 0.431 20 L N -1.039 120.175 121.223 -0.015 0.000 2.056 20 L HA -0.212 4.127 4.340 -0.003 0.000 0.207 20 L C 2.492 179.149 176.870 -0.356 0.000 1.078 20 L CA 1.409 56.130 54.840 -0.198 0.000 0.749 20 L CB -0.478 41.365 42.059 -0.361 0.000 0.901 20 L HN 0.299 nan 8.230 nan 0.000 0.433 21 I N -1.147 119.198 120.570 -0.374 0.000 2.286 21 I HA -0.251 3.917 4.170 -0.003 0.000 0.245 21 I C 2.814 178.844 176.117 -0.144 0.000 1.104 21 I CA 1.032 62.138 61.300 -0.323 0.000 1.397 21 I CB -0.201 37.642 38.000 -0.262 0.000 1.072 21 I HN 0.178 nan 8.210 nan 0.000 0.417 22 S N 0.072 115.748 115.700 -0.040 0.000 2.368 22 S HA -0.244 4.224 4.470 -0.003 0.000 0.225 22 S C 2.136 176.768 174.600 0.053 0.000 1.030 22 S CA 1.335 59.572 58.200 0.061 0.000 0.999 22 S CB -0.347 62.969 63.200 0.194 0.000 0.844 22 S HN 0.472 nan 8.310 nan 0.000 0.459 23 Y N 2.522 122.778 120.300 -0.074 0.000 2.114 23 Y HA -0.135 4.414 4.550 -0.002 0.000 0.284 23 Y C 2.813 178.610 175.900 -0.173 0.000 1.143 23 Y CA 2.440 60.467 58.100 -0.122 0.000 1.135 23 Y CB -1.190 37.105 38.460 -0.275 0.000 0.980 23 Y HN 0.460 nan 8.280 nan 0.000 0.499 24 T N -3.574 110.782 114.554 -0.331 0.000 2.904 24 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 24 T C 1.651 176.203 174.700 -0.248 0.000 1.059 24 T CA 1.572 63.449 62.100 -0.372 0.000 1.137 24 T CB -0.974 67.776 68.868 -0.197 0.000 0.879 24 T HN 0.511 nan 8.240 nan 0.000 0.467 25 T N -1.933 112.519 114.554 -0.171 0.000 3.001 25 T HA 0.199 4.547 4.350 -0.003 0.000 0.251 25 T C 1.035 175.682 174.700 -0.089 0.000 1.040 25 T CA 0.388 62.423 62.100 -0.109 0.000 0.985 25 T CB -0.473 68.352 68.868 -0.073 0.000 1.011 25 T HN 0.331 nan 8.240 nan 0.000 0.509 26 N N 1.026 119.670 118.700 -0.094 0.000 2.782 26 N HA -0.149 4.589 4.740 -0.003 0.000 0.251 26 N C -0.386 175.122 175.510 -0.003 0.000 1.101 26 N CA 0.848 53.869 53.050 -0.049 0.000 0.764 26 N CB -1.517 36.935 38.487 -0.058 0.000 1.122 26 N HN 1.028 nan 8.380 nan 0.000 0.561 27 A N 0.004 122.828 122.820 0.008 0.000 2.398 27 A HA 0.600 4.918 4.320 -0.003 0.000 0.301 27 A C -0.757 176.877 177.584 0.083 0.000 1.041 27 A CA -0.649 51.414 52.037 0.044 0.000 0.711 27 A CB 0.653 19.660 19.000 0.011 0.000 1.240 27 A HN 0.264 nan 8.150 nan 0.000 0.420 28 F N 4.060 123.998 119.950 -0.021 0.000 2.427 28 F HA 0.576 5.101 4.527 -0.004 0.000 0.352 28 F C -1.945 173.845 175.800 -0.017 0.000 1.100 28 F CA -1.802 56.187 58.000 -0.018 0.000 1.191 28 F CB 0.766 39.760 39.000 -0.011 0.000 1.128 28 F HN 0.369 nan 8.300 nan 0.000 0.533 29 P HA 0.197 nan 4.420 nan 0.000 0.268 29 P C 0.083 177.162 177.300 -0.368 0.000 1.205 29 P CA 0.031 62.870 63.100 -0.436 0.000 0.771 29 P CB 0.894 32.317 31.700 -0.462 0.000 0.858 30 G N 2.053 110.781 108.800 -0.121 0.000 2.964 30 G HA2 0.040 3.998 3.960 -0.003 0.000 0.191 30 G HA3 0.040 3.998 3.960 -0.003 0.000 0.191 30 G C -0.103 174.780 174.900 -0.029 0.000 1.978 30 G CA -0.265 44.830 45.100 -0.008 0.000 0.861 30 G HN 0.647 nan 8.290 nan 0.000 0.584 31 E N -0.833 119.358 120.200 -0.016 0.000 2.341 31 E HA 0.469 4.817 4.350 -0.003 0.000 0.279 31 E C -1.078 175.501 176.600 -0.034 0.000 1.395 31 E CA -0.677 55.713 56.400 -0.017 0.000 1.648 31 E CB -0.505 29.195 29.700 -0.000 0.000 1.524 31 E HN 0.685 nan 8.360 nan 0.000 0.462 32 Y N 0.941 121.205 120.300 -0.060 0.000 2.266 32 Y HA 0.373 4.921 4.550 -0.003 0.000 0.321 32 Y C -1.546 174.298 175.900 -0.093 0.000 1.194 32 Y CA -1.292 56.770 58.100 -0.063 0.000 1.430 32 Y CB -0.109 38.320 38.460 -0.052 0.000 1.240 32 Y HN 0.357 nan 8.280 nan 0.000 0.420 33 I N 5.214 125.731 120.570 -0.089 0.000 2.355 33 I HA 0.440 4.609 4.170 -0.003 0.000 0.288 33 I C -2.417 173.655 176.117 -0.074 0.000 0.999 33 I CA -2.160 59.080 61.300 -0.099 0.000 1.163 33 I CB 2.088 40.027 38.000 -0.102 0.000 1.316 33 I HN 0.526 nan 8.210 nan 0.000 0.454 34 P HA -0.027 nan 4.420 nan 0.000 0.261 34 P C 0.949 178.171 177.300 -0.129 0.000 1.173 34 P CA 0.225 63.280 63.100 -0.075 0.000 0.760 34 P CB 0.533 32.220 31.700 -0.021 0.000 0.783 35 T N -1.107 113.338 114.554 -0.182 0.000 2.976 35 T HA 0.025 4.373 4.350 -0.003 0.000 0.257 35 T C 0.941 175.275 174.700 -0.610 0.000 1.051 35 T CA 0.303 62.237 62.100 -0.278 0.000 1.141 35 T CB -0.779 67.981 68.868 -0.180 0.000 0.881 35 T HN 0.289 nan 8.240 nan 0.000 0.461 36 V N 0.240 119.864 119.914 -0.482 0.000 3.061 36 V HA 0.272 4.391 4.120 -0.003 0.000 0.306 36 V C -0.221 175.476 176.094 -0.663 0.000 1.118 36 V CA -0.789 61.170 62.300 -0.569 0.000 1.231 36 V CB -0.630 31.030 31.823 -0.272 0.000 0.956 36 V HN 0.333 nan 8.190 nan 0.000 0.499 37 F N 0.992 120.905 119.950 -0.061 0.000 2.291 37 F HA 0.584 5.110 4.527 -0.002 0.000 0.368 37 F C 0.905 176.644 175.800 -0.102 0.000 1.085 37 F CA 0.173 58.141 58.000 -0.052 0.000 1.165 37 F CB -0.075 38.884 39.000 -0.069 0.000 1.429 37 F HN 0.908 nan 8.300 nan 0.000 0.503 38 D N 1.334 121.704 120.400 -0.049 0.000 2.432 38 D HA 0.491 5.129 4.640 -0.003 0.000 0.258 38 D C -0.441 175.613 176.300 -0.411 0.000 1.146 38 D CA -0.820 52.983 54.000 -0.327 0.000 1.015 38 D CB 0.784 41.219 40.800 -0.607 0.000 1.107 38 D HN 0.348 nan 8.370 nan 0.000 0.529 39 N N -0.520 117.802 118.700 -0.630 0.000 2.392 39 N HA 0.431 5.169 4.740 -0.003 0.000 0.283 39 N C -1.738 173.419 175.510 -0.589 0.000 1.003 39 N CA -0.280 52.385 53.050 -0.642 0.000 0.892 39 N CB 1.274 39.191 38.487 -0.950 0.000 1.193 39 N HN 0.501 nan 8.380 nan 0.000 0.487 40 Y N -0.134 120.075 120.300 -0.152 0.000 2.387 40 Y HA 0.397 4.945 4.550 -0.004 0.000 0.336 40 Y C 0.569 176.431 175.900 -0.063 0.000 1.067 40 Y CA -0.567 57.477 58.100 -0.093 0.000 1.114 40 Y CB 1.556 39.980 38.460 -0.061 0.000 1.208 40 Y HN 0.272 nan 8.280 nan 0.000 0.458 41 S N 2.121 117.858 115.700 0.062 0.000 2.474 41 S HA 0.815 5.284 4.470 -0.003 0.000 0.321 41 S C -0.631 173.989 174.600 0.034 0.000 1.080 41 S CA -0.711 57.514 58.200 0.041 0.000 1.106 41 S CB 0.717 63.919 63.200 0.003 0.000 0.984 41 S HN 0.735 nan 8.310 nan 0.000 0.464 42 A N 3.792 126.634 122.820 0.036 0.000 2.380 42 A HA 0.807 5.125 4.320 -0.003 0.000 0.315 42 A C -0.767 176.825 177.584 0.012 0.000 1.101 42 A CA -0.946 51.086 52.037 -0.009 0.000 0.771 42 A CB 0.884 19.861 19.000 -0.038 0.000 1.287 42 A HN 0.652 nan 8.150 nan 0.000 0.436 43 N N 0.067 118.759 118.700 -0.013 0.000 2.399 43 N HA 0.622 5.360 4.740 -0.003 0.000 0.295 43 N C -1.201 174.316 175.510 0.011 0.000 1.048 43 N CA -0.215 52.839 53.050 0.006 0.000 0.886 43 N CB 1.862 40.346 38.487 -0.004 0.000 1.185 43 N HN 0.342 nan 8.380 nan 0.000 0.487 44 V N 1.839 121.778 119.914 0.042 0.000 2.760 44 V HA 0.380 4.499 4.120 -0.003 0.000 0.309 44 V C -0.295 175.829 176.094 0.050 0.000 1.077 44 V CA -0.821 61.516 62.300 0.061 0.000 0.910 44 V CB 2.089 33.985 31.823 0.122 0.000 1.008 44 V HN 0.563 nan 8.190 nan 0.000 0.424 45 M N 4.871 124.496 119.600 0.042 0.000 2.120 45 M HA 0.590 5.069 4.480 -0.003 0.000 0.354 45 M C -1.016 175.309 176.300 0.042 0.000 1.287 45 M CA 0.032 55.352 55.300 0.034 0.000 1.103 45 M CB 1.106 33.721 32.600 0.024 0.000 1.623 45 M HN 0.513 nan 8.290 nan 0.000 0.471 46 V N 6.399 126.336 119.914 0.038 0.000 2.443 46 V HA 0.379 4.498 4.120 -0.003 0.000 0.293 46 V C -0.914 175.197 176.094 0.029 0.000 1.021 46 V CA -0.399 61.923 62.300 0.038 0.000 0.848 46 V CB 1.442 33.290 31.823 0.042 0.000 0.998 46 V HN 0.927 nan 8.190 nan 0.000 0.424 47 D N 5.245 125.660 120.400 0.026 0.000 2.704 47 D HA -0.191 4.447 4.640 -0.003 0.000 0.232 47 D C 1.197 177.508 176.300 0.018 0.000 1.183 47 D CA 1.693 55.705 54.000 0.020 0.000 0.647 47 D CB -1.076 39.736 40.800 0.019 0.000 1.013 47 D HN 1.586 nan 8.370 nan 0.000 0.415 48 G N -1.392 107.418 108.800 0.018 0.000 2.153 48 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.252 48 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.252 48 G C 0.209 175.118 174.900 0.015 0.000 0.994 48 G CA 0.715 45.824 45.100 0.015 0.000 0.698 48 G HN 0.555 nan 8.290 nan 0.000 0.521 49 K N 0.460 120.871 120.400 0.018 0.000 2.427 49 K HA 0.699 5.017 4.320 -0.003 0.000 0.252 49 K C -2.698 173.916 176.600 0.022 0.000 0.931 49 K CA -1.139 55.159 56.287 0.018 0.000 0.793 49 K CB 3.185 35.696 32.500 0.018 0.000 1.211 49 K HN 0.175 nan 8.250 nan 0.000 0.426 50 P HA 0.383 nan 4.420 nan 0.000 0.280 50 P C -0.744 176.572 177.300 0.027 0.000 1.244 50 P CA -0.362 62.752 63.100 0.022 0.000 0.784 50 P CB 0.926 32.636 31.700 0.016 0.000 0.913 51 V N 3.159 123.095 119.914 0.035 0.000 2.680 51 V HA 0.358 4.476 4.120 -0.003 0.000 0.309 51 V C 0.219 176.341 176.094 0.046 0.000 1.052 51 V CA -0.676 61.649 62.300 0.042 0.000 0.908 51 V CB 1.950 33.803 31.823 0.051 0.000 1.001 51 V HN 0.541 nan 8.190 nan 0.000 0.431 52 N N 3.524 122.253 118.700 0.048 0.000 2.485 52 N HA 0.321 5.059 4.740 -0.003 0.000 0.243 52 N C -1.194 174.360 175.510 0.072 0.000 0.987 52 N CA -0.327 52.754 53.050 0.052 0.000 0.940 52 N CB 1.085 39.599 38.487 0.045 0.000 1.122 52 N HN 0.551 nan 8.380 nan 0.000 0.509 53 L N 3.540 124.814 121.223 0.085 0.000 2.255 53 L HA 0.648 4.987 4.340 -0.003 0.000 0.289 53 L C 0.407 177.356 176.870 0.133 0.000 1.046 53 L CA -0.477 54.430 54.840 0.113 0.000 0.816 53 L CB 0.742 42.879 42.059 0.130 0.000 1.197 53 L HN 0.607 nan 8.230 nan 0.000 0.427 54 G N 6.271 115.177 108.800 0.178 0.000 2.325 54 G HA2 0.533 4.492 3.960 -0.003 0.000 0.298 54 G HA3 0.533 4.492 3.960 -0.003 0.000 0.298 54 G C -0.962 174.159 174.900 0.369 0.000 1.134 54 G CA -0.502 44.754 45.100 0.259 0.000 0.876 54 G HN 0.566 nan 8.290 nan 0.000 0.452 55 L N 2.206 123.619 121.223 0.316 0.000 2.305 55 L HA 0.423 4.761 4.340 -0.003 0.000 0.284 55 L C -1.031 176.070 176.870 0.384 0.000 1.013 55 L CA -0.803 54.253 54.840 0.360 0.000 0.819 55 L CB 1.700 43.906 42.059 0.245 0.000 1.227 55 L HN 0.472 nan 8.230 nan 0.000 0.417 56 W N 2.477 123.850 121.300 0.122 0.000 2.329 56 W HA 0.325 4.982 4.660 -0.004 0.000 0.312 56 W C 0.179 176.786 176.519 0.147 0.000 1.054 56 W CA -0.603 56.811 57.345 0.115 0.000 1.245 56 W CB 0.996 30.498 29.460 0.070 0.000 1.255 56 W HN 0.308 nan 8.180 nan 0.000 0.436 57 D N 1.671 122.266 120.400 0.326 0.000 2.313 57 D HA 0.443 5.081 4.640 -0.003 0.000 0.247 57 D C 0.057 176.506 176.300 0.249 0.000 1.094 57 D CA 0.326 54.503 54.000 0.295 0.000 0.925 57 D CB 1.286 42.297 40.800 0.350 0.000 1.188 57 D HN 0.320 nan 8.370 nan 0.000 0.430 58 T N -1.127 113.501 114.554 0.123 0.000 2.896 58 T HA 0.756 5.104 4.350 -0.003 0.000 0.297 58 T C -0.609 173.810 174.700 -0.468 0.000 1.108 58 T CA -1.034 60.987 62.100 -0.132 0.000 1.004 58 T CB 1.349 70.212 68.868 -0.009 0.000 1.159 58 T HN 0.354 nan 8.240 nan 0.000 0.499 59 A N 0.357 122.500 122.820 -1.128 0.000 2.328 59 A HA 0.666 4.984 4.320 -0.003 0.000 0.284 59 A C 1.293 178.681 177.584 -0.326 0.000 1.160 59 A CA -0.247 51.082 52.037 -1.181 0.000 0.818 59 A CB 0.029 17.732 19.000 -2.161 0.000 1.087 59 A HN 1.306 nan 8.150 nan 0.000 0.504 60 G N 1.259 110.035 108.800 -0.040 0.000 3.042 60 G HA2 0.282 4.240 3.960 -0.003 0.000 0.212 60 G HA3 0.282 4.240 3.960 -0.003 0.000 0.212 60 G C 0.467 175.601 174.900 0.391 0.000 1.166 60 G CA 0.030 45.283 45.100 0.255 0.000 0.767 60 G HN 0.688 nan 8.290 nan 0.000 0.546 61 Q N 0.230 120.211 119.800 0.303 0.000 2.354 61 Q HA 0.289 4.628 4.340 -0.003 0.000 0.244 61 Q C 1.513 177.673 176.000 0.266 0.000 0.969 61 Q CA -0.019 55.964 55.803 0.300 0.000 0.885 61 Q CB 1.228 30.168 28.738 0.335 0.000 1.241 61 Q HN 0.564 nan 8.270 nan 0.000 0.461 62 E N 0.588 120.875 120.200 0.146 0.000 2.171 62 E HA -0.301 4.047 4.350 -0.003 0.000 0.197 62 E C -0.011 176.607 176.600 0.030 0.000 0.997 62 E CA 1.887 58.324 56.400 0.061 0.000 0.810 62 E CB -0.087 29.622 29.700 0.016 0.000 0.738 62 E HN 0.659 nan 8.360 nan 0.000 0.467 63 D N -0.048 120.351 120.400 -0.001 0.000 2.265 63 D HA -0.168 4.470 4.640 -0.003 0.000 0.208 63 D C 0.553 176.658 176.300 -0.326 0.000 0.977 63 D CA 1.017 54.904 54.000 -0.188 0.000 0.871 63 D CB -0.158 40.462 40.800 -0.302 0.000 0.925 63 D HN 0.427 nan 8.370 nan 0.000 0.485 64 Y N 0.210 120.516 120.300 0.011 0.000 2.524 64 Y HA 0.149 4.696 4.550 -0.006 0.000 0.266 64 Y C 1.097 176.986 175.900 -0.020 0.000 1.180 64 Y CA -0.356 57.736 58.100 -0.013 0.000 1.244 64 Y CB 0.344 38.771 38.460 -0.055 0.000 1.125 64 Y HN -0.170 nan 8.280 nan 0.000 0.524 65 D N 0.418 120.862 120.400 0.073 0.000 2.218 65 D HA -0.119 4.519 4.640 -0.003 0.000 0.204 65 D C 1.823 178.127 176.300 0.006 0.000 0.976 65 D CA 1.259 55.278 54.000 0.032 0.000 0.853 65 D CB 0.106 40.897 40.800 -0.015 0.000 0.939 65 D HN 0.383 nan 8.370 nan 0.000 0.481 66 R N -0.666 119.834 120.500 -0.001 0.000 2.189 66 R HA 0.213 4.551 4.340 -0.003 0.000 0.203 66 R C 2.184 178.475 176.300 -0.016 0.000 1.012 66 R CA 0.135 56.231 56.100 -0.007 0.000 1.015 66 R CB 0.191 30.487 30.300 -0.007 0.000 0.938 66 R HN 0.173 nan 8.270 nan 0.000 0.472 67 L N 0.103 121.335 121.223 0.015 0.000 2.162 67 L HA 0.056 4.395 4.340 -0.003 0.000 0.205 67 L C 2.674 179.530 176.870 -0.024 0.000 1.086 67 L CA 0.792 55.652 54.840 0.033 0.000 0.778 67 L CB -0.308 41.829 42.059 0.131 0.000 0.928 67 L HN 0.069 nan 8.230 nan 0.000 0.446 68 R N 0.933 121.413 120.500 -0.032 0.000 2.091 68 R HA -0.151 4.187 4.340 -0.003 0.000 0.238 68 R C -0.585 175.430 176.300 -0.474 0.000 1.136 68 R CA 1.639 57.658 56.100 -0.135 0.000 0.959 68 R CB -1.159 29.125 30.300 -0.027 0.000 0.856 68 R HN 0.207 nan 8.270 nan 0.000 0.437 69 P HA -0.092 nan 4.420 nan 0.000 0.225 69 P C 0.750 177.628 177.300 -0.703 0.000 1.148 69 P CA 1.000 63.302 63.100 -1.330 0.000 0.779 69 P CB -0.065 30.932 31.700 -1.173 0.000 0.780 70 L N -1.570 119.457 121.223 -0.328 0.000 2.353 70 L HA -0.111 4.227 4.340 -0.003 0.000 0.220 70 L C 1.784 178.625 176.870 -0.047 0.000 1.133 70 L CA 1.155 55.923 54.840 -0.121 0.000 0.798 70 L CB -0.831 41.208 42.059 -0.033 0.000 0.922 70 L HN -0.009 nan 8.230 nan 0.000 0.445 71 S N -1.683 113.982 115.700 -0.058 0.000 2.558 71 S HA 0.019 4.488 4.470 -0.003 0.000 0.217 71 S C 1.583 176.220 174.600 0.062 0.000 0.975 71 S CA -0.001 58.250 58.200 0.086 0.000 0.912 71 S CB -0.046 63.317 63.200 0.271 0.000 0.776 71 S HN 0.331 nan 8.310 nan 0.000 0.526 72 Y N 1.470 121.740 120.300 -0.049 0.000 2.286 72 Y HA 0.187 4.734 4.550 -0.005 0.000 0.293 72 Y C -1.755 174.114 175.900 -0.051 0.000 1.124 72 Y CA -1.600 56.511 58.100 0.018 0.000 1.178 72 Y CB -2.246 36.301 38.460 0.145 0.000 1.010 72 Y HN 0.128 nan 8.280 nan 0.000 0.536 73 P HA -0.062 nan 4.420 nan 0.000 0.263 73 P C 0.274 177.531 177.300 -0.071 0.000 1.175 73 P CA 1.181 64.300 63.100 0.032 0.000 0.761 73 P CB 0.254 31.968 31.700 0.022 0.000 0.794 74 Q N -1.847 117.924 119.800 -0.048 0.000 2.424 74 Q HA -0.159 4.180 4.340 -0.003 0.000 0.234 74 Q C -0.318 175.581 176.000 -0.167 0.000 0.748 74 Q CA 1.112 56.863 55.803 -0.087 0.000 1.286 74 Q CB -2.721 25.963 28.738 -0.090 0.000 1.494 74 Q HN 0.509 nan 8.270 nan 0.000 0.683 75 T N 1.340 115.765 114.554 -0.215 0.000 2.901 75 T HA 0.074 4.422 4.350 -0.003 0.000 0.301 75 T C 1.032 175.589 174.700 -0.239 0.000 1.012 75 T CA -0.029 61.848 62.100 -0.371 0.000 1.135 75 T CB 0.610 69.058 68.868 -0.700 0.000 0.936 75 T HN 0.053 nan 8.240 nan 0.000 0.539 76 D N 1.054 121.318 120.400 -0.225 0.000 2.301 76 D HA 0.152 4.791 4.640 -0.003 0.000 0.206 76 D C 0.441 176.679 176.300 -0.103 0.000 0.979 76 D CA 0.572 54.503 54.000 -0.114 0.000 0.874 76 D CB 0.650 41.407 40.800 -0.071 0.000 0.968 76 D HN 0.298 nan 8.370 nan 0.000 0.510 77 V N 0.376 120.167 119.914 -0.204 0.000 2.924 77 V HA 0.339 4.458 4.120 -0.003 0.000 0.300 77 V C -1.927 174.007 176.094 -0.267 0.000 1.227 77 V CA -0.790 61.439 62.300 -0.119 0.000 0.954 77 V CB 1.855 33.654 31.823 -0.041 0.000 1.055 77 V HN -0.193 nan 8.190 nan 0.000 0.429 78 F N 5.672 125.592 119.950 -0.050 0.000 2.450 78 F HA 0.667 5.194 4.527 -0.001 0.000 0.332 78 F C 0.143 175.915 175.800 -0.048 0.000 1.093 78 F CA -0.671 57.289 58.000 -0.067 0.000 1.003 78 F CB 1.857 40.799 39.000 -0.097 0.000 1.151 78 F HN 0.264 nan 8.300 nan 0.000 0.474 79 L N 4.996 126.292 121.223 0.122 0.000 2.280 79 L HA 0.469 4.807 4.340 -0.003 0.000 0.287 79 L C -0.569 176.337 176.870 0.059 0.000 1.023 79 L CA -0.448 54.418 54.840 0.043 0.000 0.819 79 L CB 1.125 43.151 42.059 -0.054 0.000 1.212 79 L HN 0.515 nan 8.230 nan 0.000 0.420 80 I N 2.851 123.465 120.570 0.074 0.000 2.312 80 I HA 0.220 4.388 4.170 -0.003 0.000 0.291 80 I C -0.214 175.955 176.117 0.086 0.000 1.031 80 I CA -0.196 61.136 61.300 0.054 0.000 1.293 80 I CB 1.105 39.183 38.000 0.130 0.000 1.403 80 I HN 0.606 nan 8.210 nan 0.000 0.484 81 C N 6.928 126.228 119.300 -0.000 0.000 2.376 81 C HA 0.708 5.166 4.460 -0.003 0.000 0.335 81 C C -0.136 174.950 174.990 0.159 0.000 1.229 81 C CA -0.607 58.427 59.018 0.027 0.000 1.867 81 C CB 0.360 28.064 27.740 -0.060 0.000 2.319 81 C HN 0.660 nan 8.230 nan 0.000 0.515 82 F N 0.330 120.332 119.950 0.087 0.000 2.599 82 F HA 0.715 5.242 4.527 -0.001 0.000 0.311 82 F C -0.280 175.586 175.800 0.111 0.000 1.076 82 F CA -0.922 57.161 58.000 0.138 0.000 0.937 82 F CB 0.907 40.061 39.000 0.257 0.000 1.282 82 F HN 0.418 nan 8.300 nan 0.000 0.460 83 S N 2.405 118.161 115.700 0.094 0.000 2.523 83 S HA 0.329 4.797 4.470 -0.003 0.000 0.275 83 S C 0.912 175.546 174.600 0.057 0.000 1.281 83 S CA -0.668 57.524 58.200 -0.013 0.000 1.050 83 S CB 0.336 63.581 63.200 0.076 0.000 0.937 83 S HN 0.802 nan 8.310 nan 0.000 0.492 84 L N 4.532 125.692 121.223 -0.105 0.000 2.353 84 L HA -0.045 4.293 4.340 -0.003 0.000 0.220 84 L C 1.634 178.539 176.870 0.058 0.000 1.133 84 L CA 0.756 55.603 54.840 0.012 0.000 0.798 84 L CB -0.432 41.600 42.059 -0.044 0.000 0.922 84 L HN 0.771 nan 8.230 nan 0.000 0.445 85 V N -5.790 114.158 119.914 0.056 0.000 3.214 85 V HA 0.244 4.362 4.120 -0.003 0.000 0.330 85 V C 0.530 176.675 176.094 0.085 0.000 1.403 85 V CA -0.241 62.093 62.300 0.057 0.000 1.143 85 V CB 0.493 32.336 31.823 0.034 0.000 1.098 85 V HN 0.178 nan 8.190 nan 0.000 0.463 86 S N 1.155 116.936 115.700 0.135 0.000 2.539 86 S HA 0.557 5.025 4.470 -0.003 0.000 0.235 86 S C -1.738 172.988 174.600 0.209 0.000 1.326 86 S CA -0.910 57.383 58.200 0.155 0.000 1.183 86 S CB 1.632 64.929 63.200 0.161 0.000 1.073 86 S HN 0.239 nan 8.310 nan 0.000 0.480 87 P HA -0.111 nan 4.420 nan 0.000 0.217 87 P C 1.477 178.902 177.300 0.208 0.000 1.148 87 P CA 1.431 64.647 63.100 0.194 0.000 0.828 87 P CB 0.148 31.925 31.700 0.129 0.000 0.783 88 A N 0.083 122.998 122.820 0.159 0.000 1.908 88 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 88 A C 2.411 180.099 177.584 0.173 0.000 1.181 88 A CA 2.419 54.537 52.037 0.135 0.000 0.627 88 A CB -1.643 17.423 19.000 0.111 0.000 0.818 88 A HN 0.359 nan 8.150 nan 0.000 0.445 89 S N -1.397 114.445 115.700 0.237 0.000 2.402 89 S HA -0.142 4.326 4.470 -0.003 0.000 0.229 89 S C 1.807 176.616 174.600 0.348 0.000 1.021 89 S CA 1.343 59.729 58.200 0.309 0.000 0.974 89 S CB -0.630 62.770 63.200 0.333 0.000 0.800 89 S HN 0.497 nan 8.310 nan 0.000 0.484 90 F N 3.080 123.086 119.950 0.093 0.000 2.084 90 F HA 0.059 4.584 4.527 -0.005 0.000 0.296 90 F C 2.432 178.129 175.800 -0.171 0.000 1.111 90 F CA 1.673 59.525 58.000 -0.248 0.000 1.224 90 F CB -0.534 38.262 39.000 -0.339 0.000 0.991 90 F HN 0.090 nan 8.300 nan 0.000 0.471 91 E N 0.370 120.498 120.200 -0.119 0.000 2.160 91 E HA -0.215 4.134 4.350 -0.003 0.000 0.195 91 E C 1.857 178.379 176.600 -0.130 0.000 0.991 91 E CA 1.000 57.279 56.400 -0.202 0.000 0.810 91 E CB -0.741 28.916 29.700 -0.071 0.000 0.742 91 E HN 0.448 nan 8.360 nan 0.000 0.466 92 N N 0.556 119.253 118.700 -0.004 0.000 2.453 92 N HA -0.092 4.646 4.740 -0.003 0.000 0.183 92 N C 1.845 177.420 175.510 0.108 0.000 1.041 92 N CA 0.310 53.381 53.050 0.035 0.000 0.900 92 N CB -0.063 38.511 38.487 0.145 0.000 0.961 92 N HN 0.013 nan 8.380 nan 0.000 0.443 93 V N 0.939 120.921 119.914 0.114 0.000 2.287 93 V HA -0.225 3.893 4.120 -0.003 0.000 0.248 93 V C 2.520 178.648 176.094 0.055 0.000 1.053 93 V CA 1.755 64.143 62.300 0.147 0.000 1.027 93 V CB -0.360 31.423 31.823 -0.066 0.000 0.646 93 V HN 0.306 nan 8.190 nan 0.000 0.447 94 R N -0.072 120.370 120.500 -0.097 0.000 2.075 94 R HA -0.009 4.329 4.340 -0.003 0.000 0.226 94 R C 2.224 178.521 176.300 -0.005 0.000 1.114 94 R CA 1.351 57.424 56.100 -0.045 0.000 0.972 94 R CB -0.381 29.822 30.300 -0.161 0.000 0.869 94 R HN 0.453 nan 8.270 nan 0.000 0.437 95 A N 0.399 123.173 122.820 -0.077 0.000 1.968 95 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 95 A C 1.921 179.406 177.584 -0.166 0.000 1.169 95 A CA 1.386 53.359 52.037 -0.106 0.000 0.638 95 A CB -0.092 18.842 19.000 -0.111 0.000 0.812 95 A HN 0.363 nan 8.150 nan 0.000 0.446 96 K N -2.696 117.561 120.400 -0.239 0.000 2.509 96 K HA 0.081 4.399 4.320 -0.003 0.000 0.205 96 K C 1.684 178.026 176.600 -0.430 0.000 1.336 96 K CA 0.099 56.106 56.287 -0.466 0.000 0.912 96 K CB -0.153 31.850 32.500 -0.828 0.000 1.568 96 K HN 0.439 nan 8.250 nan 0.000 0.475 97 W N 0.414 121.731 121.300 0.029 0.000 2.407 97 W HA -0.106 4.557 4.660 0.005 0.000 0.305 97 W C 2.153 178.685 176.519 0.021 0.000 1.196 97 W CA 0.769 58.135 57.345 0.035 0.000 1.311 97 W CB -0.502 28.993 29.460 0.059 0.000 1.135 97 W HN 0.224 nan 8.180 nan 0.000 0.514 98 Y N 2.193 122.558 120.300 0.108 0.000 2.097 98 Y HA -0.184 4.362 4.550 -0.007 0.000 0.282 98 Y C -0.763 175.119 175.900 -0.031 0.000 1.152 98 Y CA 1.419 59.523 58.100 0.007 0.000 1.136 98 Y CB -2.092 36.354 38.460 -0.023 0.000 0.975 98 Y HN -0.204 nan 8.280 nan 0.000 0.498 99 P HA -0.195 nan 4.420 nan 0.000 0.215 99 P C 1.407 178.593 177.300 -0.190 0.000 1.153 99 P CA 2.445 65.315 63.100 -0.385 0.000 0.853 99 P CB -0.153 31.388 31.700 -0.266 0.000 0.788 100 E N -0.293 119.860 120.200 -0.079 0.000 2.047 100 E HA -0.132 4.216 4.350 -0.003 0.000 0.191 100 E C 1.883 178.600 176.600 0.195 0.000 0.987 100 E CA 1.127 57.579 56.400 0.088 0.000 0.799 100 E CB -0.449 29.330 29.700 0.132 0.000 0.752 100 E HN -0.115 nan 8.360 nan 0.000 0.449 101 V N 1.533 121.442 119.914 -0.008 0.000 2.287 101 V HA -0.271 3.847 4.120 -0.003 0.000 0.248 101 V C 2.569 178.532 176.094 -0.218 0.000 1.053 101 V CA 1.971 64.057 62.300 -0.356 0.000 1.027 101 V CB -0.560 30.837 31.823 -0.709 0.000 0.646 101 V HN 0.281 nan 8.190 nan 0.000 0.447 102 R N -1.002 119.385 120.500 -0.189 0.000 2.148 102 R HA -0.107 4.231 4.340 -0.003 0.000 0.227 102 R C 2.210 178.429 176.300 -0.135 0.000 1.103 102 R CA 1.078 57.068 56.100 -0.185 0.000 0.983 102 R CB -0.937 29.191 30.300 -0.287 0.000 0.874 102 R HN 0.705 nan 8.270 nan 0.000 0.451 103 H N -0.041 118.912 119.070 -0.195 0.000 2.352 103 H HA -0.129 4.427 4.556 0.000 0.000 0.299 103 H C 1.248 176.397 175.328 -0.299 0.000 1.097 103 H CA 1.547 57.440 56.048 -0.258 0.000 1.311 103 H CB 0.324 29.903 29.762 -0.304 0.000 1.377 103 H HN 0.332 nan 8.280 nan 0.000 0.504 104 H N -1.585 117.486 119.070 0.001 0.000 2.520 104 H HA 0.128 4.681 4.556 -0.005 0.000 0.279 104 H C 0.468 175.797 175.328 0.002 0.000 0.990 104 H CA 0.533 56.593 56.048 0.021 0.000 1.288 104 H CB 0.498 30.423 29.762 0.272 0.000 1.446 104 H HN 0.200 nan 8.280 nan 0.000 0.538 105 C N 2.416 121.756 119.300 0.067 0.000 3.164 105 C HA 0.214 4.672 4.460 -0.003 0.000 0.250 105 C C -1.439 173.507 174.990 -0.073 0.000 1.151 105 C CA -1.140 57.906 59.018 0.046 0.000 1.449 105 C CB 1.213 29.060 27.740 0.179 0.000 1.825 105 C HN 0.228 nan 8.230 nan 0.000 0.478 106 P HA -0.117 nan 4.420 nan 0.000 0.219 106 P C 0.633 177.692 177.300 -0.401 0.000 1.146 106 P CA 1.674 64.539 63.100 -0.391 0.000 0.808 106 P CB 0.082 31.385 31.700 -0.661 0.000 0.779 107 H N -3.915 115.180 119.070 0.041 0.000 2.986 107 H HA 0.197 4.752 4.556 -0.002 0.000 0.267 107 H C 0.151 175.520 175.328 0.068 0.000 1.072 107 H CA -0.104 55.973 56.048 0.047 0.000 1.202 107 H CB -0.111 29.671 29.762 0.034 0.000 1.535 107 H HN -0.095 nan 8.280 nan 0.000 0.522 108 T N 4.986 119.646 114.554 0.176 0.000 2.853 108 T HA 0.054 4.402 4.350 -0.003 0.000 0.298 108 T C -2.238 172.572 174.700 0.182 0.000 0.978 108 T CA -1.133 61.081 62.100 0.189 0.000 1.152 108 T CB 0.815 69.859 68.868 0.293 0.000 0.914 108 T HN 0.153 nan 8.240 nan 0.000 0.539 109 P HA 0.242 nan 4.420 nan 0.000 0.269 109 P C -0.624 176.770 177.300 0.157 0.000 1.209 109 P CA -0.113 63.058 63.100 0.119 0.000 0.776 109 P CB 0.575 32.321 31.700 0.077 0.000 0.876 110 I N 2.644 123.292 120.570 0.130 0.000 2.406 110 I HA 0.253 4.422 4.170 -0.003 0.000 0.290 110 I C -0.099 176.072 176.117 0.089 0.000 0.999 110 I CA -1.019 60.362 61.300 0.135 0.000 1.124 110 I CB 1.506 39.575 38.000 0.114 0.000 1.289 110 I HN 0.089 nan 8.210 nan 0.000 0.441 111 L N 6.605 127.874 121.223 0.076 0.000 2.309 111 L HA 0.428 4.766 4.340 -0.003 0.000 0.282 111 L C -0.521 176.400 176.870 0.085 0.000 1.036 111 L CA -0.413 54.459 54.840 0.052 0.000 0.806 111 L CB 1.473 43.523 42.059 -0.015 0.000 1.220 111 L HN 0.391 nan 8.230 nan 0.000 0.429 112 L N 4.634 125.946 121.223 0.149 0.000 2.275 112 L HA 0.609 4.947 4.340 -0.003 0.000 0.288 112 L C -0.764 176.262 176.870 0.260 0.000 1.046 112 L CA -0.016 54.984 54.840 0.266 0.000 0.805 112 L CB 1.314 43.586 42.059 0.356 0.000 1.193 112 L HN 0.316 nan 8.230 nan 0.000 0.426 113 V N 4.871 124.887 119.914 0.171 0.000 2.407 113 V HA 0.588 4.706 4.120 -0.003 0.000 0.291 113 V C 0.550 176.509 176.094 -0.225 0.000 1.018 113 V CA -0.559 61.708 62.300 -0.055 0.000 0.842 113 V CB 1.345 33.080 31.823 -0.147 0.000 0.996 113 V HN 0.895 nan 8.190 nan 0.000 0.426 114 G N 3.001 111.576 108.800 -0.375 0.000 2.338 114 G HA2 0.537 4.495 3.960 -0.003 0.000 0.295 114 G HA3 0.537 4.495 3.960 -0.003 0.000 0.295 114 G C 0.238 174.858 174.900 -0.467 0.000 1.132 114 G CA 0.042 44.656 45.100 -0.811 0.000 0.922 114 G HN 0.763 nan 8.290 nan 0.000 0.427 115 T N -0.496 113.795 114.554 -0.438 0.000 2.884 115 T HA 0.470 4.819 4.350 -0.003 0.000 0.277 115 T C 0.470 175.077 174.700 -0.155 0.000 0.976 115 T CA -0.728 61.240 62.100 -0.220 0.000 0.956 115 T CB 1.054 69.836 68.868 -0.143 0.000 1.113 115 T HN 0.639 nan 8.240 nan 0.000 0.554 116 K N -0.074 120.275 120.400 -0.084 0.000 3.096 116 K HA -0.157 4.161 4.320 -0.003 0.000 0.266 116 K C 0.710 177.271 176.600 -0.065 0.000 1.043 116 K CA 0.385 56.638 56.287 -0.058 0.000 0.758 116 K CB -1.637 30.846 32.500 -0.028 0.000 1.260 116 K HN 0.499 nan 8.250 nan 0.000 0.481 117 L N 2.072 123.249 121.223 -0.077 0.000 2.081 117 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 117 L C 2.258 179.097 176.870 -0.052 0.000 1.080 117 L CA 2.594 57.396 54.840 -0.064 0.000 0.754 117 L CB -0.332 41.686 42.059 -0.069 0.000 0.893 117 L HN 0.458 nan 8.230 nan 0.000 0.433 118 D N -1.003 119.360 120.400 -0.063 0.000 2.263 118 D HA -0.247 4.391 4.640 -0.003 0.000 0.208 118 D C 1.942 178.214 176.300 -0.047 0.000 0.971 118 D CA 1.298 55.260 54.000 -0.062 0.000 0.867 118 D CB -0.396 40.350 40.800 -0.090 0.000 0.929 118 D HN 0.483 nan 8.370 nan 0.000 0.492 119 L N -0.196 121.003 121.223 -0.040 0.000 2.509 119 L HA 0.148 4.487 4.340 -0.003 0.000 0.222 119 L C 2.752 179.614 176.870 -0.013 0.000 1.123 119 L CA -0.124 54.702 54.840 -0.024 0.000 0.856 119 L CB -0.218 41.832 42.059 -0.015 0.000 0.985 119 L HN -0.065 nan 8.230 nan 0.000 0.456 120 R N 0.668 121.160 120.500 -0.015 0.000 2.096 120 R HA -0.149 4.189 4.340 -0.003 0.000 0.235 120 R C 0.782 177.081 176.300 -0.002 0.000 1.127 120 R CA 1.572 57.669 56.100 -0.004 0.000 0.968 120 R CB 0.129 30.429 30.300 -0.000 0.000 0.861 120 R HN 0.296 nan 8.270 nan 0.000 0.440 121 D N -0.013 120.383 120.400 -0.007 0.000 2.424 121 D HA -0.003 4.635 4.640 -0.003 0.000 0.220 121 D C -0.747 175.549 176.300 -0.007 0.000 1.150 121 D CA -0.008 53.989 54.000 -0.005 0.000 0.831 121 D CB 0.210 41.006 40.800 -0.008 0.000 0.981 121 D HN 0.246 nan 8.370 nan 0.000 0.500 122 D N 1.435 121.830 120.400 -0.007 0.000 2.343 122 D HA -0.012 4.626 4.640 -0.003 0.000 0.255 122 D C 1.415 177.714 176.300 -0.002 0.000 1.187 122 D CA -0.146 53.849 54.000 -0.007 0.000 0.875 122 D CB 1.248 42.042 40.800 -0.009 0.000 1.136 122 D HN -0.203 nan 8.370 nan 0.000 0.469 123 K N 3.168 123.567 120.400 -0.001 0.000 2.032 123 K HA -0.241 4.077 4.320 -0.003 0.000 0.209 123 K C 1.163 177.766 176.600 0.004 0.000 1.048 123 K CA 1.741 58.029 56.287 0.002 0.000 0.927 123 K CB -0.040 32.461 32.500 0.001 0.000 0.712 123 K HN 0.552 nan 8.250 nan 0.000 0.441 124 D N -0.684 119.719 120.400 0.004 0.000 2.178 124 D HA -0.109 4.529 4.640 -0.003 0.000 0.201 124 D C 1.420 177.726 176.300 0.011 0.000 0.980 124 D CA 1.492 55.497 54.000 0.008 0.000 0.842 124 D CB 0.151 40.956 40.800 0.007 0.000 0.948 124 D HN 0.251 nan 8.370 nan 0.000 0.472 125 T N -0.310 114.250 114.554 0.010 0.000 2.777 125 T HA -0.058 4.290 4.350 -0.003 0.000 0.266 125 T C 2.022 176.731 174.700 0.015 0.000 1.040 125 T CA 0.703 62.811 62.100 0.014 0.000 1.141 125 T CB -0.177 68.698 68.868 0.011 0.000 0.868 125 T HN 0.180 nan 8.240 nan 0.000 0.444 126 I N 1.334 121.911 120.570 0.012 0.000 2.208 126 I HA -0.193 3.975 4.170 -0.003 0.000 0.245 126 I C 2.844 178.969 176.117 0.013 0.000 1.097 126 I CA 1.212 62.519 61.300 0.012 0.000 1.363 126 I CB -0.393 37.612 38.000 0.009 0.000 1.051 126 I HN 0.179 nan 8.210 nan 0.000 0.413 127 E N 0.224 120.431 120.200 0.012 0.000 2.047 127 E HA -0.231 4.117 4.350 -0.003 0.000 0.191 127 E C 2.109 178.718 176.600 0.015 0.000 0.987 127 E CA 1.176 57.584 56.400 0.013 0.000 0.799 127 E CB -0.597 29.110 29.700 0.011 0.000 0.752 127 E HN 0.510 nan 8.360 nan 0.000 0.449 128 R N 0.353 120.863 120.500 0.017 0.000 2.096 128 R HA -0.150 4.188 4.340 -0.003 0.000 0.240 128 R C 2.494 178.809 176.300 0.024 0.000 1.139 128 R CA 1.795 57.908 56.100 0.021 0.000 0.952 128 R CB -0.484 29.830 30.300 0.023 0.000 0.854 128 R HN 0.318 nan 8.270 nan 0.000 0.436 129 L N 0.180 121.418 121.223 0.025 0.000 2.109 129 L HA -0.076 4.262 4.340 -0.003 0.000 0.207 129 L C 2.966 179.851 176.870 0.024 0.000 1.086 129 L CA 1.211 56.067 54.840 0.028 0.000 0.760 129 L CB -0.468 41.609 42.059 0.029 0.000 0.910 129 L HN 0.268 nan 8.230 nan 0.000 0.437 130 R N 0.347 120.859 120.500 0.020 0.000 2.105 130 R HA -0.205 4.133 4.340 -0.003 0.000 0.239 130 R C 1.638 177.948 176.300 0.017 0.000 1.135 130 R CA 1.866 57.976 56.100 0.017 0.000 0.967 130 R CB -0.199 30.109 30.300 0.014 0.000 0.861 130 R HN 0.338 nan 8.270 nan 0.000 0.442 131 D N -0.026 120.385 120.400 0.018 0.000 2.218 131 D HA -0.095 4.543 4.640 -0.003 0.000 0.204 131 D C 1.008 177.319 176.300 0.019 0.000 0.976 131 D CA 1.090 55.100 54.000 0.017 0.000 0.853 131 D CB 0.127 40.938 40.800 0.018 0.000 0.939 131 D HN 0.067 nan 8.370 nan 0.000 0.481 132 K N -0.173 120.240 120.400 0.022 0.000 2.493 132 K HA 0.117 4.435 4.320 -0.003 0.000 0.207 132 K C 0.423 177.037 176.600 0.023 0.000 1.033 132 K CA -0.237 56.064 56.287 0.024 0.000 1.161 132 K CB 0.217 32.734 32.500 0.029 0.000 0.873 132 K HN 0.074 nan 8.250 nan 0.000 0.491 133 K N -0.328 120.084 120.400 0.020 0.000 3.129 133 K HA -0.167 4.152 4.320 -0.003 0.000 0.273 133 K C 0.064 176.677 176.600 0.022 0.000 1.123 133 K CA 1.045 57.343 56.287 0.019 0.000 0.800 133 K CB -2.820 29.690 32.500 0.017 0.000 1.238 133 K HN 0.566 nan 8.250 nan 0.000 0.492 134 L N -1.696 119.542 121.223 0.025 0.000 2.283 134 L HA 0.928 5.266 4.340 -0.003 0.000 0.259 134 L C 0.130 177.014 176.870 0.025 0.000 1.027 134 L CA -0.711 54.147 54.840 0.029 0.000 0.828 134 L CB 2.370 44.451 42.059 0.037 0.000 1.380 134 L HN 0.303 nan 8.230 nan 0.000 0.425 135 A N 0.556 123.390 122.820 0.023 0.000 2.587 135 A HA 0.846 5.165 4.320 -0.003 0.000 0.293 135 A C -2.832 174.760 177.584 0.013 0.000 1.087 135 A CA -1.351 50.696 52.037 0.016 0.000 0.692 135 A CB 1.498 20.504 19.000 0.011 0.000 1.291 135 A HN 0.363 nan 8.150 nan 0.000 0.407 136 P HA 0.220 nan 4.420 nan 0.000 0.268 136 P C -0.416 176.871 177.300 -0.022 0.000 1.208 136 P CA -0.168 62.935 63.100 0.006 0.000 0.777 136 P CB 0.239 31.945 31.700 0.010 0.000 0.875 137 I N 1.694 122.233 120.570 -0.052 0.000 2.533 137 I HA 0.059 4.228 4.170 -0.003 0.000 0.284 137 I C 1.322 177.398 176.117 -0.069 0.000 1.109 137 I CA 0.276 61.476 61.300 -0.167 0.000 1.412 137 I CB -0.337 37.452 38.000 -0.352 0.000 1.396 137 I HN 0.405 nan 8.210 nan 0.000 0.543 138 T N 3.212 117.725 114.554 -0.070 0.000 2.874 138 T HA 0.185 4.533 4.350 -0.003 0.000 0.281 138 T C 1.115 175.859 174.700 0.074 0.000 0.994 138 T CA -0.326 61.790 62.100 0.026 0.000 1.015 138 T CB 1.050 69.934 68.868 0.028 0.000 1.028 138 T HN 0.531 nan 8.240 nan 0.000 0.523 139 Y N 2.555 122.899 120.300 0.072 0.000 2.128 139 Y HA 0.041 4.591 4.550 -0.001 0.000 0.284 139 Y C -0.977 174.977 175.900 0.090 0.000 1.154 139 Y CA 1.563 59.763 58.100 0.168 0.000 1.149 139 Y CB -1.503 37.046 38.460 0.147 0.000 0.976 139 Y HN 0.522 nan 8.280 nan 0.000 0.505 140 P HA -0.176 nan 4.420 nan 0.000 0.218 140 P C 1.137 178.355 177.300 -0.138 0.000 1.148 140 P CA 2.113 65.190 63.100 -0.038 0.000 0.822 140 P CB -0.081 31.651 31.700 0.053 0.000 0.784 141 Q N -0.920 118.806 119.800 -0.124 0.000 2.046 141 Q HA -0.064 4.274 4.340 -0.003 0.000 0.200 141 Q C 2.461 178.357 176.000 -0.174 0.000 0.975 141 Q CA 1.656 57.390 55.803 -0.115 0.000 0.836 141 Q CB -1.091 27.564 28.738 -0.139 0.000 0.896 141 Q HN 0.248 nan 8.270 nan 0.000 0.428 142 G N 1.053 109.608 108.800 -0.409 0.000 2.418 142 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 142 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 142 G C 1.377 175.576 174.900 -1.169 0.000 1.158 142 G CA 0.651 45.301 45.100 -0.750 0.000 0.771 142 G HN 0.221 nan 8.290 nan 0.000 0.545 143 L N 1.322 121.916 121.223 -1.049 0.000 2.083 143 L HA 0.129 4.467 4.340 -0.003 0.000 0.209 143 L C 3.058 179.721 176.870 -0.345 0.000 1.083 143 L CA 2.074 56.521 54.840 -0.655 0.000 0.752 143 L CB -0.642 41.128 42.059 -0.481 0.000 0.899 143 L HN 0.240 nan 8.230 nan 0.000 0.433 144 A N -1.070 121.596 122.820 -0.257 0.000 1.898 144 A HA -0.242 4.076 4.320 -0.003 0.000 0.216 144 A C 2.304 179.785 177.584 -0.171 0.000 1.181 144 A CA 2.001 53.944 52.037 -0.156 0.000 0.620 144 A CB -0.648 18.294 19.000 -0.097 0.000 0.819 144 A HN 0.525 nan 8.150 nan 0.000 0.442 145 M N 0.403 119.895 119.600 -0.182 0.000 2.117 145 M HA -0.024 4.454 4.480 -0.003 0.000 0.262 145 M C 2.135 178.284 176.300 -0.251 0.000 1.065 145 M CA 1.803 56.949 55.300 -0.257 0.000 1.114 145 M CB -0.654 31.744 32.600 -0.335 0.000 1.361 145 M HN 0.360 nan 8.290 nan 0.000 0.408 146 A N 0.471 123.152 122.820 -0.232 0.000 1.917 146 A HA -0.209 4.110 4.320 -0.003 0.000 0.219 146 A C 2.195 179.694 177.584 -0.142 0.000 1.182 146 A CA 1.883 53.832 52.037 -0.147 0.000 0.633 146 A CB -0.682 18.274 19.000 -0.074 0.000 0.819 146 A HN 0.526 nan 8.150 nan 0.000 0.448 147 R N -0.524 119.893 120.500 -0.140 0.000 2.073 147 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 147 R C 2.057 178.266 176.300 -0.151 0.000 1.134 147 R CA 1.637 57.670 56.100 -0.113 0.000 0.952 147 R CB -0.914 29.333 30.300 -0.089 0.000 0.850 147 R HN 0.705 nan 8.270 nan 0.000 0.433 148 E N 1.436 121.524 120.200 -0.187 0.000 2.160 148 E HA -0.158 4.190 4.350 -0.003 0.000 0.195 148 E C 1.677 178.065 176.600 -0.353 0.000 0.991 148 E CA 1.306 57.575 56.400 -0.218 0.000 0.810 148 E CB -0.189 29.377 29.700 -0.223 0.000 0.742 148 E HN 0.568 nan 8.360 nan 0.000 0.466 149 I N -4.374 115.910 120.570 -0.476 0.000 3.928 149 I HA 0.449 4.618 4.170 -0.003 0.000 0.335 149 I C 1.176 176.965 176.117 -0.547 0.000 1.325 149 I CA 0.333 61.066 61.300 -0.946 0.000 1.107 149 I CB 0.164 37.584 38.000 -0.966 0.000 1.014 149 I HN 0.126 nan 8.210 nan 0.000 0.400 150 G N 1.987 110.634 108.800 -0.256 0.000 2.221 150 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.265 150 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.265 150 G C 0.261 175.132 174.900 -0.048 0.000 1.041 150 G CA 0.559 45.601 45.100 -0.097 0.000 0.807 150 G HN 0.633 nan 8.290 nan 0.000 0.502 151 S N -1.218 114.445 115.700 -0.062 0.000 2.572 151 S HA 0.376 4.844 4.470 -0.003 0.000 0.279 151 S C 1.966 176.579 174.600 0.023 0.000 1.341 151 S CA 0.286 58.487 58.200 0.001 0.000 1.043 151 S CB 1.243 64.454 63.200 0.019 0.000 0.887 151 S HN 1.546 nan 8.310 nan 0.000 0.516 152 V N 1.229 121.168 119.914 0.041 0.000 2.871 152 V HA 0.420 4.539 4.120 -0.003 0.000 0.256 152 V C 0.495 176.618 176.094 0.048 0.000 1.082 152 V CA 0.966 63.290 62.300 0.041 0.000 1.105 152 V CB -0.956 30.892 31.823 0.041 0.000 0.713 152 V HN 0.708 nan 8.190 nan 0.000 0.473 153 K N -0.606 119.831 120.400 0.063 0.000 2.572 153 K HA 0.435 4.753 4.320 -0.003 0.000 0.263 153 K C -1.898 174.786 176.600 0.140 0.000 0.932 153 K CA -0.588 55.748 56.287 0.080 0.000 0.838 153 K CB 1.806 34.329 32.500 0.038 0.000 1.366 153 K HN 0.156 nan 8.250 nan 0.000 0.425 154 Y N 4.949 125.262 120.300 0.021 0.000 2.331 154 Y HA 0.630 5.179 4.550 -0.002 0.000 0.338 154 Y C -1.541 174.392 175.900 0.056 0.000 0.976 154 Y CA -0.834 57.282 58.100 0.026 0.000 1.137 154 Y CB 0.637 39.080 38.460 -0.029 0.000 1.172 154 Y HN 0.496 nan 8.280 nan 0.000 0.478 155 L N 5.503 126.436 121.223 -0.483 0.000 2.341 155 L HA 0.592 4.930 4.340 -0.003 0.000 0.267 155 L C -0.755 175.743 176.870 -0.619 0.000 1.009 155 L CA -0.960 53.594 54.840 -0.476 0.000 0.819 155 L CB 2.499 44.407 42.059 -0.253 0.000 1.323 155 L HN 0.546 nan 8.230 nan 0.000 0.425 156 E N 0.890 120.839 120.200 -0.418 0.000 2.227 156 E HA 0.662 5.011 4.350 -0.003 0.000 0.268 156 E C -1.266 175.224 176.600 -0.184 0.000 0.907 156 E CA -0.608 55.620 56.400 -0.286 0.000 0.786 156 E CB 2.474 32.073 29.700 -0.168 0.000 1.191 156 E HN 0.696 nan 8.360 nan 0.000 0.411 157 C N -0.287 118.917 119.300 -0.159 0.000 3.321 157 C HA 0.796 5.254 4.460 -0.003 0.000 0.329 157 C C -0.887 174.052 174.990 -0.085 0.000 1.394 157 C CA -0.912 58.041 59.018 -0.107 0.000 1.291 157 C CB 1.299 28.978 27.740 -0.102 0.000 1.606 157 C HN 0.610 nan 8.230 nan 0.000 0.463 158 S N 0.106 115.773 115.700 -0.056 0.000 2.659 158 S HA 0.648 5.116 4.470 -0.003 0.000 0.312 158 S C 0.758 175.348 174.600 -0.016 0.000 1.114 158 S CA 0.302 58.470 58.200 -0.054 0.000 1.063 158 S CB 1.349 64.501 63.200 -0.079 0.000 0.996 158 S HN 2.014 nan 8.310 nan 0.000 0.478 159 A N 4.696 127.538 122.820 0.035 0.000 1.972 159 A HA 0.022 4.340 4.320 -0.003 0.000 0.219 159 A C 1.840 179.468 177.584 0.073 0.000 1.169 159 A CA 1.238 53.364 52.037 0.148 0.000 0.635 159 A CB -0.589 18.585 19.000 0.291 0.000 0.810 159 A HN 0.802 nan 8.150 nan 0.000 0.446 160 L N 0.211 121.259 121.223 -0.292 0.000 2.027 160 L HA -0.087 4.251 4.340 -0.003 0.000 0.206 160 L C 2.686 179.348 176.870 -0.347 0.000 1.074 160 L CA 2.855 57.217 54.840 -0.796 0.000 0.745 160 L CB -0.713 40.815 42.059 -0.885 0.000 0.898 160 L HN 0.540 nan 8.230 nan 0.000 0.433 161 T N -4.839 109.598 114.554 -0.195 0.000 3.057 161 T HA 0.039 4.387 4.350 -0.003 0.000 0.254 161 T C 1.036 175.708 174.700 -0.048 0.000 1.094 161 T CA 0.575 62.609 62.100 -0.110 0.000 1.088 161 T CB 0.035 68.849 68.868 -0.091 0.000 0.934 161 T HN 0.532 nan 8.240 nan 0.000 0.497 162 Q N -0.555 119.231 119.800 -0.023 0.000 2.342 162 Q HA -0.174 4.164 4.340 -0.003 0.000 0.196 162 Q C 0.360 176.371 176.000 0.018 0.000 0.629 162 Q CA 0.578 56.397 55.803 0.027 0.000 1.365 162 Q CB -1.502 27.261 28.738 0.042 0.000 1.406 162 Q HN 0.656 nan 8.270 nan 0.000 0.840 163 R N 0.722 121.215 120.500 -0.012 0.000 2.458 163 R HA 0.205 4.543 4.340 -0.003 0.000 0.303 163 R C 1.260 177.547 176.300 -0.021 0.000 1.013 163 R CA 1.602 57.690 56.100 -0.019 0.000 1.026 163 R CB -0.074 30.205 30.300 -0.035 0.000 0.948 163 R HN 0.430 nan 8.270 nan 0.000 0.417 164 G N 3.741 112.532 108.800 -0.014 0.000 2.184 164 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.264 164 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.264 164 G C 0.642 175.534 174.900 -0.014 0.000 0.975 164 G CA 0.306 45.389 45.100 -0.029 0.000 0.642 164 G HN 0.615 nan 8.290 nan 0.000 0.536 165 L N -0.114 121.135 121.223 0.043 0.000 2.027 165 L HA -0.071 4.267 4.340 -0.003 0.000 0.206 165 L C 3.103 180.083 176.870 0.184 0.000 1.074 165 L CA 2.385 57.292 54.840 0.111 0.000 0.745 165 L CB -0.439 41.737 42.059 0.195 0.000 0.898 165 L HN 0.264 nan 8.230 nan 0.000 0.433 166 K N -0.972 119.564 120.400 0.227 0.000 2.148 166 K HA -0.122 4.196 4.320 -0.003 0.000 0.204 166 K C 1.975 178.669 176.600 0.157 0.000 1.050 166 K CA 1.512 57.985 56.287 0.309 0.000 0.942 166 K CB -0.912 31.737 32.500 0.248 0.000 0.724 166 K HN 0.536 nan 8.250 nan 0.000 0.446 167 T N 0.948 115.535 114.554 0.055 0.000 2.833 167 T HA -0.114 4.234 4.350 -0.003 0.000 0.269 167 T C 1.942 176.588 174.700 -0.090 0.000 1.054 167 T CA 1.409 63.504 62.100 -0.008 0.000 1.135 167 T CB -0.396 68.455 68.868 -0.029 0.000 0.869 167 T HN 0.115 nan 8.240 nan 0.000 0.466 168 V N 0.856 120.653 119.914 -0.194 0.000 2.255 168 V HA -0.165 3.953 4.120 -0.003 0.000 0.247 168 V C 2.063 177.839 176.094 -0.530 0.000 1.051 168 V CA 1.806 63.844 62.300 -0.437 0.000 1.018 168 V CB -0.725 30.689 31.823 -0.681 0.000 0.641 168 V HN 0.455 nan 8.190 nan 0.000 0.445 169 F N -0.309 119.485 119.950 -0.261 0.000 2.416 169 F HA -0.018 4.507 4.527 -0.003 0.000 0.296 169 F C 2.270 178.015 175.800 -0.091 0.000 1.099 169 F CA 1.213 59.056 58.000 -0.262 0.000 1.427 169 F CB -0.466 38.167 39.000 -0.612 0.000 1.079 169 F HN 0.152 nan 8.300 nan 0.000 0.536 170 D N 0.607 121.063 120.400 0.094 0.000 2.117 170 D HA -0.151 4.487 4.640 -0.003 0.000 0.197 170 D C 1.992 178.309 176.300 0.029 0.000 0.987 170 D CA 1.230 55.277 54.000 0.077 0.000 0.829 170 D CB 0.055 40.898 40.800 0.072 0.000 0.961 170 D HN 0.170 nan 8.370 nan 0.000 0.460 171 E N 0.400 120.591 120.200 -0.015 0.000 2.106 171 E HA -0.094 4.254 4.350 -0.003 0.000 0.192 171 E C 2.080 178.665 176.600 -0.024 0.000 0.984 171 E CA 0.781 57.167 56.400 -0.024 0.000 0.806 171 E CB -0.339 29.333 29.700 -0.048 0.000 0.750 171 E HN 0.301 nan 8.360 nan 0.000 0.458 172 A N 1.524 124.313 122.820 -0.052 0.000 1.883 172 A HA -0.191 4.128 4.320 -0.003 0.000 0.217 172 A C 2.348 179.940 177.584 0.014 0.000 1.186 172 A CA 1.396 53.413 52.037 -0.032 0.000 0.624 172 A CB -0.771 18.195 19.000 -0.056 0.000 0.822 172 A HN 0.178 nan 8.150 nan 0.000 0.444 173 I N -0.981 119.613 120.570 0.041 0.000 2.179 173 I HA -0.280 3.889 4.170 -0.003 0.000 0.242 173 I C 2.739 178.876 176.117 0.034 0.000 1.088 173 I CA 1.551 62.880 61.300 0.049 0.000 1.357 173 I CB -0.335 37.708 38.000 0.071 0.000 1.051 173 I HN 0.276 nan 8.210 nan 0.000 0.409 174 R N 0.649 121.166 120.500 0.029 0.000 2.148 174 R HA -0.071 4.267 4.340 -0.003 0.000 0.227 174 R C 2.350 178.662 176.300 0.021 0.000 1.103 174 R CA 1.156 57.270 56.100 0.024 0.000 0.983 174 R CB -0.376 29.937 30.300 0.022 0.000 0.874 174 R HN 0.363 nan 8.270 nan 0.000 0.451 175 A N 0.445 123.276 122.820 0.019 0.000 2.067 175 A HA -0.072 4.247 4.320 -0.003 0.000 0.219 175 A C 2.100 179.698 177.584 0.023 0.000 1.158 175 A CA 1.133 53.182 52.037 0.021 0.000 0.661 175 A CB -0.011 19.001 19.000 0.021 0.000 0.801 175 A HN 0.112 nan 8.150 nan 0.000 0.452 176 V N -1.528 118.398 119.914 0.021 0.000 2.581 176 V HA 0.008 4.126 4.120 -0.003 0.000 0.240 176 V C 2.161 178.266 176.094 0.019 0.000 1.054 176 V CA 1.061 63.372 62.300 0.019 0.000 1.076 176 V CB -0.324 31.508 31.823 0.014 0.000 0.748 176 V HN 0.402 nan 8.190 nan 0.000 0.474 177 L N -0.353 120.883 121.223 0.021 0.000 2.253 177 L HA 0.568 4.907 4.340 -0.003 0.000 0.205 177 L C 1.095 177.976 176.870 0.019 0.000 1.078 177 L CA 1.675 56.527 54.840 0.020 0.000 0.805 177 L CB -0.486 41.588 42.059 0.024 0.000 0.963 177 L HN 0.543 nan 8.230 nan 0.000 0.459 178 G N 0.000 108.812 108.800 0.020 0.000 5.446 178 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 178 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 178 G CA 0.000 45.111 45.100 0.019 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925