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 1hsl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIPQKIRIGT DPTYAPFESK NAQGELVGFD IDLAKELcKR INTQcTFVEN DATA SEQUENCE PLDALIPSLK AKKIDAIMSS LSITEKRQQE IAFTDKLYAA DSRLVVAKNS DATA SEQUENCE DIQPTVASLK GKRVGVLQGT TQETFGNEHW APKGIEIVSY QGQDNIYSDL DATA SEQUENCE TAGRIDAAFQ DEVAASEGFL KQPVGKDYKF GGPAVKDEKL FGVGTGMGLR DATA SEQUENCE KEDNELREAL NKAFAEMRAD GTYEKLAKKY FDFDVYGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 I N 0.873 121.438 120.570 -0.009 0.000 2.685 2 I HA 0.548 4.716 4.170 -0.003 0.000 0.289 2 I C -2.615 173.493 176.117 -0.014 0.000 1.292 2 I CA -1.739 59.554 61.300 -0.011 0.000 1.050 2 I CB 2.363 40.358 38.000 -0.007 0.000 1.301 2 I HN 0.659 nan 8.210 nan 0.000 0.425 3 P HA 0.122 nan 4.420 nan 0.000 0.271 3 P C -0.216 177.071 177.300 -0.022 0.000 1.220 3 P CA -0.003 63.084 63.100 -0.022 0.000 0.768 3 P CB 1.576 33.259 31.700 -0.029 0.000 0.848 4 Q N 1.897 121.685 119.800 -0.019 0.000 2.172 4 Q HA -0.057 4.281 4.340 -0.003 0.000 0.200 4 Q C 0.566 176.553 176.000 -0.021 0.000 0.964 4 Q CA 1.032 56.825 55.803 -0.017 0.000 0.855 4 Q CB 0.242 28.973 28.738 -0.013 0.000 0.918 4 Q HN 0.361 nan 8.270 nan 0.000 0.444 5 K N 0.966 121.350 120.400 -0.027 0.000 2.616 5 K HA 0.298 4.616 4.320 -0.003 0.000 0.241 5 K C -1.551 175.019 176.600 -0.051 0.000 0.961 5 K CA -0.287 55.979 56.287 -0.036 0.000 0.942 5 K CB 0.624 33.108 32.500 -0.027 0.000 1.153 5 K HN 0.086 nan 8.250 nan 0.000 0.452 6 I N 4.265 124.792 120.570 -0.071 0.000 2.342 6 I HA 0.278 4.446 4.170 -0.003 0.000 0.291 6 I C 0.569 176.611 176.117 -0.125 0.000 1.010 6 I CA -0.718 60.528 61.300 -0.090 0.000 1.308 6 I CB 1.102 39.046 38.000 -0.094 0.000 1.400 6 I HN 0.309 nan 8.210 nan 0.000 0.488 7 R N 6.820 127.257 120.500 -0.106 0.000 2.316 7 R HA 0.452 4.790 4.340 -0.003 0.000 0.314 7 R C -0.702 175.507 176.300 -0.152 0.000 1.069 7 R CA -0.162 55.868 56.100 -0.116 0.000 0.959 7 R CB 0.575 30.833 30.300 -0.070 0.000 0.987 7 R HN 0.538 nan 8.270 nan 0.000 0.446 8 I N 1.991 122.421 120.570 -0.234 0.000 2.362 8 I HA 0.246 4.414 4.170 -0.003 0.000 0.289 8 I C 0.779 176.857 176.117 -0.065 0.000 0.994 8 I CA -0.551 60.613 61.300 -0.226 0.000 1.158 8 I CB 1.989 39.676 38.000 -0.522 0.000 1.315 8 I HN 0.619 nan 8.210 nan 0.000 0.451 9 G N 3.912 112.710 108.800 -0.003 0.000 2.356 9 G HA2 0.623 4.581 3.960 -0.003 0.000 0.298 9 G HA3 0.623 4.581 3.960 -0.003 0.000 0.298 9 G C -0.430 174.533 174.900 0.105 0.000 1.145 9 G CA -0.161 44.969 45.100 0.050 0.000 0.850 9 G HN 0.586 nan 8.290 nan 0.000 0.487 10 T N -0.666 113.968 114.554 0.133 0.000 2.933 10 T HA 0.405 4.753 4.350 -0.003 0.000 0.305 10 T C -1.383 173.368 174.700 0.084 0.000 1.092 10 T CA -0.899 61.278 62.100 0.128 0.000 1.008 10 T CB 2.431 71.391 68.868 0.153 0.000 1.102 10 T HN 0.346 nan 8.240 nan 0.000 0.469 11 D N 3.588 124.025 120.400 0.062 0.000 2.380 11 D HA 0.273 4.911 4.640 -0.003 0.000 0.230 11 D C -1.926 174.423 176.300 0.082 0.000 1.154 11 D CA -2.182 51.848 54.000 0.050 0.000 0.859 11 D CB 1.340 42.144 40.800 0.007 0.000 1.045 11 D HN 0.259 nan 8.370 nan 0.000 0.495 12 P HA 0.141 nan 4.420 nan 0.000 0.211 12 P C -0.080 177.286 177.300 0.111 0.000 1.833 12 P CA -0.168 62.987 63.100 0.092 0.000 0.938 12 P CB -0.396 31.338 31.700 0.056 0.000 1.808 13 T N -4.844 109.802 114.554 0.153 0.000 3.393 13 T HA 0.196 4.545 4.350 -0.003 0.000 0.298 13 T C -0.372 174.492 174.700 0.274 0.000 1.004 13 T CA -0.326 61.869 62.100 0.158 0.000 0.956 13 T CB -0.602 68.330 68.868 0.106 0.000 1.182 13 T HN -0.044 nan 8.240 nan 0.000 0.497 14 Y N 2.575 122.939 120.300 0.107 0.000 2.501 14 Y HA 0.689 5.237 4.550 -0.003 0.000 0.331 14 Y C 0.429 176.442 175.900 0.189 0.000 0.950 14 Y CA -1.827 56.368 58.100 0.159 0.000 1.120 14 Y CB -0.013 38.552 38.460 0.174 0.000 1.154 14 Y HN 0.506 nan 8.280 nan 0.000 0.630 15 A N 2.895 125.768 122.820 0.088 0.000 2.565 15 A HA 0.176 4.494 4.320 -0.003 0.000 0.237 15 A C -1.673 175.805 177.584 -0.178 0.000 1.053 15 A CA -0.433 51.590 52.037 -0.025 0.000 0.755 15 A CB 0.010 19.013 19.000 0.004 0.000 0.980 15 A HN 0.490 nan 8.150 nan 0.000 0.506 16 P HA 0.153 nan 4.420 nan 0.000 0.261 16 P C 0.428 177.368 177.300 -0.601 0.000 1.352 16 P CA 0.284 63.127 63.100 -0.428 0.000 0.891 16 P CB 0.052 31.510 31.700 -0.402 0.000 1.383 17 F N 1.592 121.547 119.950 0.008 0.000 2.147 17 F HA 0.075 4.601 4.527 -0.002 0.000 0.291 17 F C 1.341 177.179 175.800 0.064 0.000 1.093 17 F CA 0.630 58.682 58.000 0.087 0.000 1.263 17 F CB 0.033 39.191 39.000 0.265 0.000 1.036 17 F HN -0.098 nan 8.300 nan 0.000 0.481 18 E N 0.639 120.993 120.200 0.256 0.000 2.291 18 E HA 0.463 4.811 4.350 -0.003 0.000 0.276 18 E C -1.054 175.617 176.600 0.118 0.000 0.896 18 E CA -0.579 55.901 56.400 0.133 0.000 0.774 18 E CB 1.698 31.477 29.700 0.130 0.000 1.227 18 E HN 0.166 nan 8.360 nan 0.000 0.413 19 S N 2.084 117.820 115.700 0.059 0.000 2.790 19 S HA 0.711 5.179 4.470 -0.003 0.000 0.292 19 S C -0.795 173.822 174.600 0.029 0.000 1.197 19 S CA -1.043 57.194 58.200 0.061 0.000 0.851 19 S CB 1.936 65.172 63.200 0.061 0.000 1.217 19 S HN 0.382 nan 8.310 nan 0.000 0.526 20 K N 0.810 121.227 120.400 0.028 0.000 2.328 20 K HA 0.499 4.817 4.320 -0.003 0.000 0.246 20 K C -0.799 175.810 176.600 0.015 0.000 0.955 20 K CA -0.818 55.478 56.287 0.015 0.000 0.817 20 K CB 1.437 33.949 32.500 0.020 0.000 1.208 20 K HN 0.785 nan 8.250 nan 0.000 0.432 21 N N -0.219 118.486 118.700 0.008 0.000 2.476 21 N HA 0.142 4.880 4.740 -0.003 0.000 0.287 21 N C 0.644 176.159 175.510 0.009 0.000 1.262 21 N CA -0.289 52.765 53.050 0.007 0.000 0.980 21 N CB 0.158 38.645 38.487 0.001 0.000 1.163 21 N HN 0.523 nan 8.380 nan 0.000 0.592 22 A N -1.387 121.438 122.820 0.007 0.000 2.178 22 A HA -0.121 4.198 4.320 -0.003 0.000 0.218 22 A C 1.223 178.813 177.584 0.009 0.000 1.157 22 A CA 1.068 53.111 52.037 0.009 0.000 0.689 22 A CB -0.509 18.495 19.000 0.006 0.000 0.787 22 A HN 0.583 nan 8.150 nan 0.000 0.465 23 Q N -1.597 118.208 119.800 0.008 0.000 2.220 23 Q HA 0.241 4.580 4.340 -0.003 0.000 0.205 23 Q C 1.125 177.132 176.000 0.010 0.000 0.865 23 Q CA 0.583 56.391 55.803 0.008 0.000 0.960 23 Q CB 0.180 28.921 28.738 0.006 0.000 1.097 23 Q HN 0.898 nan 8.270 nan 0.000 0.493 24 G N 1.623 110.430 108.800 0.012 0.000 2.162 24 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.260 24 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.260 24 G C 0.133 175.038 174.900 0.009 0.000 0.976 24 G CA 0.520 45.628 45.100 0.014 0.000 0.655 24 G HN 0.330 nan 8.290 nan 0.000 0.533 25 E N 0.610 120.812 120.200 0.003 0.000 2.220 25 E HA 0.452 4.800 4.350 -0.003 0.000 0.272 25 E C 0.706 177.293 176.600 -0.021 0.000 1.099 25 E CA -0.694 55.703 56.400 -0.006 0.000 0.907 25 E CB 0.059 29.756 29.700 -0.005 0.000 1.022 25 E HN 0.151 nan 8.360 nan 0.000 0.428 26 L N 5.199 126.394 121.223 -0.046 0.000 2.615 26 L HA 0.079 4.418 4.340 -0.003 0.000 0.271 26 L C -0.373 176.435 176.870 -0.103 0.000 1.183 26 L CA 0.613 55.397 54.840 -0.094 0.000 0.933 26 L CB 0.378 42.319 42.059 -0.196 0.000 1.199 26 L HN 0.435 nan 8.230 nan 0.000 0.487 27 V N 3.219 123.099 119.914 -0.057 0.000 2.823 27 V HA 0.993 5.111 4.120 -0.003 0.000 0.312 27 V C 0.172 176.270 176.094 0.008 0.000 1.072 27 V CA 0.249 62.542 62.300 -0.012 0.000 0.937 27 V CB 1.849 33.679 31.823 0.010 0.000 1.013 27 V HN 0.967 nan 8.190 nan 0.000 0.430 28 G N 2.821 111.655 108.800 0.058 0.000 2.340 28 G HA2 0.013 3.971 3.960 -0.003 0.000 0.527 28 G HA3 0.013 3.971 3.960 -0.003 0.000 0.527 28 G C -0.364 174.431 174.900 -0.175 0.000 1.381 28 G CA -0.062 45.000 45.100 -0.064 0.000 1.001 28 G HN 0.783 nan 8.290 nan 0.000 0.626 29 F N 0.599 120.034 119.950 -0.859 0.000 2.120 29 F HA -0.066 4.459 4.527 -0.004 0.000 0.300 29 F C 2.160 177.951 175.800 -0.016 0.000 1.095 29 F CA 2.713 60.379 58.000 -0.558 0.000 1.249 29 F CB 0.031 38.688 39.000 -0.572 0.000 0.995 29 F HN 0.453 nan 8.300 nan 0.000 0.480 30 D N -0.186 120.282 120.400 0.113 0.000 2.178 30 D HA -0.125 4.513 4.640 -0.003 0.000 0.202 30 D C 2.386 178.708 176.300 0.036 0.000 0.974 30 D CA 0.959 55.035 54.000 0.125 0.000 0.841 30 D CB -0.107 40.856 40.800 0.273 0.000 0.953 30 D HN 0.197 nan 8.370 nan 0.000 0.478 31 I N 1.158 121.703 120.570 -0.041 0.000 2.233 31 I HA -0.170 3.998 4.170 -0.003 0.000 0.243 31 I C 1.642 177.742 176.117 -0.029 0.000 1.093 31 I CA 1.087 62.300 61.300 -0.145 0.000 1.380 31 I CB -1.101 36.754 38.000 -0.241 0.000 1.067 31 I HN -0.048 nan 8.210 nan 0.000 0.413 32 D N 0.935 121.328 120.400 -0.012 0.000 2.116 32 D HA -0.204 4.434 4.640 -0.003 0.000 0.193 32 D C 2.217 178.522 176.300 0.009 0.000 0.998 32 D CA 1.100 55.112 54.000 0.020 0.000 0.836 32 D CB -0.411 40.426 40.800 0.062 0.000 0.951 32 D HN 0.154 nan 8.370 nan 0.000 0.449 33 L N 0.570 121.743 121.223 -0.082 0.000 2.056 33 L HA -0.029 4.309 4.340 -0.003 0.000 0.207 33 L C 2.179 179.099 176.870 0.083 0.000 1.078 33 L CA 1.464 56.281 54.840 -0.037 0.000 0.749 33 L CB -0.783 41.150 42.059 -0.210 0.000 0.901 33 L HN -0.008 nan 8.230 nan 0.000 0.433 34 A N -0.655 122.244 122.820 0.131 0.000 1.858 34 A HA -0.257 4.061 4.320 -0.003 0.000 0.216 34 A C 2.334 180.030 177.584 0.185 0.000 1.190 34 A CA 2.046 54.204 52.037 0.201 0.000 0.617 34 A CB -0.534 18.723 19.000 0.428 0.000 0.827 34 A HN 0.422 nan 8.150 nan 0.000 0.443 35 K N -0.553 119.981 120.400 0.223 0.000 2.032 35 K HA -0.158 4.161 4.320 -0.003 0.000 0.209 35 K C 2.043 178.709 176.600 0.111 0.000 1.048 35 K CA 1.466 57.856 56.287 0.172 0.000 0.927 35 K CB -0.167 32.431 32.500 0.163 0.000 0.712 35 K HN 0.437 nan 8.250 nan 0.000 0.441 36 E N 0.788 121.048 120.200 0.101 0.000 2.204 36 E HA -0.158 4.190 4.350 -0.003 0.000 0.195 36 E C 2.010 178.668 176.600 0.097 0.000 0.990 36 E CA 0.871 57.326 56.400 0.091 0.000 0.821 36 E CB 0.011 29.769 29.700 0.096 0.000 0.750 36 E HN 0.316 nan 8.360 nan 0.000 0.477 37 L N -0.324 120.965 121.223 0.110 0.000 2.072 37 L HA -0.177 4.161 4.340 -0.003 0.000 0.205 37 L C 2.687 179.597 176.870 0.067 0.000 1.079 37 L CA 0.647 55.550 54.840 0.104 0.000 0.752 37 L CB -0.286 41.840 42.059 0.113 0.000 0.906 37 L HN 0.193 nan 8.230 nan 0.000 0.436 38 c N -0.070 118.563 118.600 0.054 0.000 2.413 38 c HA -0.215 4.353 4.570 -0.003 0.000 0.276 38 c C 2.888 176.997 174.090 0.032 0.000 1.236 38 c CA 1.214 57.560 56.329 0.028 0.000 1.735 38 c CB -0.725 41.796 42.510 0.019 0.000 2.031 38 c HN 0.486 nan 8.230 nan 0.000 0.474 39 K N 0.804 121.230 120.400 0.044 0.000 2.009 39 K HA -0.188 4.130 4.320 -0.003 0.000 0.210 39 K C 2.251 178.871 176.600 0.033 0.000 1.049 39 K CA 1.586 57.896 56.287 0.038 0.000 0.929 39 K CB -0.278 32.249 32.500 0.045 0.000 0.714 39 K HN 0.446 nan 8.250 nan 0.000 0.440 40 R N 0.200 120.724 120.500 0.041 0.000 2.096 40 R HA -0.063 4.275 4.340 -0.003 0.000 0.235 40 R C 2.188 178.506 176.300 0.030 0.000 1.127 40 R CA 1.199 57.321 56.100 0.036 0.000 0.968 40 R CB -0.261 30.066 30.300 0.046 0.000 0.861 40 R HN 0.275 nan 8.270 nan 0.000 0.440 41 I N 1.364 121.952 120.570 0.031 0.000 3.001 41 I HA -0.119 4.050 4.170 -0.003 0.000 0.268 41 I C -0.157 175.968 176.117 0.014 0.000 1.267 41 I CA 0.763 62.076 61.300 0.022 0.000 1.472 41 I CB -1.451 36.561 38.000 0.020 0.000 1.089 41 I HN 0.340 nan 8.210 nan 0.000 0.468 42 N N 1.263 119.972 118.700 0.015 0.000 2.696 42 N HA -0.178 4.561 4.740 -0.003 0.000 0.256 42 N C 0.237 175.749 175.510 0.004 0.000 1.031 42 N CA 0.640 53.696 53.050 0.011 0.000 0.730 42 N CB -0.726 37.766 38.487 0.009 0.000 0.894 42 N HN 0.372 nan 8.380 nan 0.000 0.544 43 T N -0.500 114.055 114.554 0.002 0.000 2.907 43 T HA 0.329 4.677 4.350 -0.003 0.000 0.290 43 T C -1.313 173.380 174.700 -0.011 0.000 1.066 43 T CA -0.553 61.542 62.100 -0.009 0.000 1.012 43 T CB 1.617 70.475 68.868 -0.018 0.000 1.184 43 T HN 0.043 nan 8.240 nan 0.000 0.522 44 Q N 2.416 122.205 119.800 -0.020 0.000 2.560 44 Q HA 0.324 4.662 4.340 -0.003 0.000 0.238 44 Q C -0.317 175.655 176.000 -0.046 0.000 1.079 44 Q CA -0.414 55.377 55.803 -0.019 0.000 0.866 44 Q CB 0.265 28.997 28.738 -0.011 0.000 1.153 44 Q HN 0.801 nan 8.270 nan 0.000 0.530 45 c N -0.308 118.249 118.600 -0.071 0.000 2.370 45 c HA 0.851 5.419 4.570 -0.003 0.000 0.354 45 c C 0.785 174.766 174.090 -0.181 0.000 1.218 45 c CA -0.677 55.561 56.329 -0.151 0.000 2.154 45 c CB 1.176 43.559 42.510 -0.212 0.000 2.391 45 c HN 0.642 nan 8.230 nan 0.000 0.540 46 T N 1.157 115.578 114.554 -0.222 0.000 2.885 46 T HA 0.645 4.994 4.350 -0.003 0.000 0.285 46 T C -1.194 173.334 174.700 -0.287 0.000 1.019 46 T CA -0.323 61.689 62.100 -0.145 0.000 1.010 46 T CB 0.475 69.309 68.868 -0.057 0.000 1.022 46 T HN 0.547 nan 8.240 nan 0.000 0.466 47 F N 3.634 123.592 119.950 0.014 0.000 2.371 47 F HA 0.481 5.007 4.527 -0.002 0.000 0.363 47 F C 0.266 176.074 175.800 0.014 0.000 1.122 47 F CA -0.636 57.374 58.000 0.016 0.000 1.129 47 F CB 1.356 40.370 39.000 0.024 0.000 1.173 47 F HN 0.217 nan 8.300 nan 0.000 0.489 48 V N 3.957 123.942 119.914 0.118 0.000 2.432 48 V HA 0.158 4.276 4.120 -0.003 0.000 0.275 48 V C 0.052 176.210 176.094 0.106 0.000 1.043 48 V CA -0.905 61.448 62.300 0.089 0.000 0.925 48 V CB 1.125 32.970 31.823 0.036 0.000 0.985 48 V HN 0.636 nan 8.190 nan 0.000 0.466 49 E N 4.750 125.004 120.200 0.090 0.000 2.259 49 E HA 0.353 4.701 4.350 -0.003 0.000 0.281 49 E C -0.450 176.180 176.600 0.051 0.000 1.037 49 E CA -0.170 56.274 56.400 0.074 0.000 0.854 49 E CB 0.634 30.372 29.700 0.063 0.000 1.051 49 E HN 0.565 nan 8.360 nan 0.000 0.409 50 N N 3.175 121.902 118.700 0.046 0.000 2.504 50 N HA 0.245 4.983 4.740 -0.003 0.000 0.268 50 N C -2.893 172.631 175.510 0.023 0.000 1.184 50 N CA -1.660 51.407 53.050 0.029 0.000 0.875 50 N CB 2.414 40.914 38.487 0.021 0.000 1.630 50 N HN 0.110 nan 8.380 nan 0.000 0.486 51 P HA 0.064 nan 4.420 nan 0.000 0.266 51 P C 1.134 178.431 177.300 -0.005 0.000 1.195 51 P CA -0.188 62.916 63.100 0.008 0.000 0.768 51 P CB 0.886 32.592 31.700 0.010 0.000 0.838 52 L N 3.834 125.043 121.223 -0.022 0.000 2.079 52 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 52 L C 1.683 178.536 176.870 -0.029 0.000 1.081 52 L CA 1.892 56.710 54.840 -0.037 0.000 0.752 52 L CB -0.778 41.232 42.059 -0.081 0.000 0.896 52 L HN 0.424 nan 8.230 nan 0.000 0.433 53 D N -0.662 119.725 120.400 -0.022 0.000 2.403 53 D HA -0.174 4.464 4.640 -0.003 0.000 0.227 53 D C 1.582 177.874 176.300 -0.013 0.000 0.995 53 D CA 0.985 54.975 54.000 -0.016 0.000 0.928 53 D CB 0.173 40.967 40.800 -0.010 0.000 0.887 53 D HN 0.528 nan 8.370 nan 0.000 0.529 54 A N 0.468 123.282 122.820 -0.011 0.000 2.063 54 A HA 0.179 4.497 4.320 -0.003 0.000 0.211 54 A C 2.427 180.003 177.584 -0.015 0.000 1.177 54 A CA -0.250 51.781 52.037 -0.010 0.000 0.759 54 A CB -0.256 18.741 19.000 -0.004 0.000 0.857 54 A HN 0.148 nan 8.150 nan 0.000 0.468 55 L N 0.603 121.817 121.223 -0.016 0.000 1.970 55 L HA -0.237 4.101 4.340 -0.003 0.000 0.212 55 L C 2.653 179.502 176.870 -0.034 0.000 1.071 55 L CA 2.154 56.981 54.840 -0.021 0.000 0.751 55 L CB -0.892 41.156 42.059 -0.018 0.000 0.889 55 L HN 0.556 nan 8.230 nan 0.000 0.432 56 I N -2.004 118.543 120.570 -0.038 0.000 2.208 56 I HA -0.180 3.988 4.170 -0.003 0.000 0.245 56 I C -0.369 175.722 176.117 -0.043 0.000 1.097 56 I CA 1.122 62.392 61.300 -0.050 0.000 1.363 56 I CB -2.473 35.501 38.000 -0.044 0.000 1.051 56 I HN 0.201 nan 8.210 nan 0.000 0.413 57 P HA -0.112 nan 4.420 nan 0.000 0.215 57 P C 1.993 179.275 177.300 -0.029 0.000 1.157 57 P CA 1.821 64.905 63.100 -0.027 0.000 0.874 57 P CB -0.015 31.673 31.700 -0.020 0.000 0.790 58 S N -0.461 115.223 115.700 -0.026 0.000 2.387 58 S HA -0.152 4.316 4.470 -0.003 0.000 0.230 58 S C 1.753 176.332 174.600 -0.035 0.000 1.035 58 S CA 0.931 59.116 58.200 -0.026 0.000 1.014 58 S CB -1.119 62.068 63.200 -0.021 0.000 0.836 58 S HN 0.118 nan 8.310 nan 0.000 0.466 59 L N 1.901 123.096 121.223 -0.046 0.000 2.291 59 L HA -0.031 4.308 4.340 -0.003 0.000 0.214 59 L C 2.230 179.066 176.870 -0.056 0.000 1.120 59 L CA 1.456 56.261 54.840 -0.059 0.000 0.799 59 L CB -0.457 41.554 42.059 -0.079 0.000 0.925 59 L HN 0.442 nan 8.230 nan 0.000 0.446 60 K N -0.287 120.084 120.400 -0.048 0.000 2.186 60 K HA 0.035 4.353 4.320 -0.003 0.000 0.202 60 K C 1.482 178.061 176.600 -0.034 0.000 1.052 60 K CA 1.003 57.265 56.287 -0.042 0.000 0.965 60 K CB -0.149 32.328 32.500 -0.038 0.000 0.746 60 K HN 0.130 nan 8.250 nan 0.000 0.457 61 A N 1.754 124.556 122.820 -0.030 0.000 2.327 61 A HA 0.140 4.458 4.320 -0.003 0.000 0.228 61 A C 0.006 177.574 177.584 -0.026 0.000 1.275 61 A CA -0.015 52.007 52.037 -0.025 0.000 0.875 61 A CB -0.520 18.468 19.000 -0.021 0.000 0.925 61 A HN 0.439 nan 8.150 nan 0.000 0.493 62 K N -1.043 119.338 120.400 -0.031 0.000 2.960 62 K HA -0.261 4.057 4.320 -0.003 0.000 0.259 62 K C 0.801 177.383 176.600 -0.030 0.000 1.025 62 K CA 1.447 57.715 56.287 -0.032 0.000 0.756 62 K CB -1.081 31.402 32.500 -0.029 0.000 1.221 62 K HN 0.667 nan 8.250 nan 0.000 0.483 63 K N 0.183 120.567 120.400 -0.028 0.000 2.186 63 K HA 0.050 4.368 4.320 -0.003 0.000 0.202 63 K C 1.292 177.874 176.600 -0.030 0.000 1.052 63 K CA 1.120 57.393 56.287 -0.024 0.000 0.965 63 K CB -0.000 32.489 32.500 -0.019 0.000 0.746 63 K HN 0.422 nan 8.250 nan 0.000 0.457 64 I N -2.327 118.220 120.570 -0.037 0.000 2.957 64 I HA 0.304 4.472 4.170 -0.003 0.000 0.310 64 I C -0.477 175.606 176.117 -0.058 0.000 1.063 64 I CA -0.889 60.382 61.300 -0.047 0.000 1.033 64 I CB 1.950 39.924 38.000 -0.045 0.000 1.230 64 I HN -0.231 nan 8.210 nan 0.000 0.447 65 D N 2.173 122.531 120.400 -0.070 0.000 2.441 65 D HA 0.405 5.043 4.640 -0.003 0.000 0.210 65 D C 0.275 176.525 176.300 -0.083 0.000 1.102 65 D CA 0.315 54.272 54.000 -0.072 0.000 0.840 65 D CB 1.397 42.156 40.800 -0.068 0.000 0.990 65 D HN 0.685 nan 8.370 nan 0.000 0.505 66 A N 0.444 123.211 122.820 -0.089 0.000 2.572 66 A HA 0.686 5.004 4.320 -0.003 0.000 0.295 66 A C -1.463 176.077 177.584 -0.075 0.000 1.072 66 A CA -0.598 51.385 52.037 -0.091 0.000 0.691 66 A CB 1.463 20.407 19.000 -0.094 0.000 1.291 66 A HN 0.021 nan 8.150 nan 0.000 0.404 67 I N 1.663 122.191 120.570 -0.070 0.000 2.382 67 I HA 0.422 4.590 4.170 -0.003 0.000 0.286 67 I C -0.693 175.425 176.117 0.002 0.000 1.002 67 I CA -0.317 60.962 61.300 -0.036 0.000 1.135 67 I CB 1.804 39.767 38.000 -0.063 0.000 1.288 67 I HN 0.679 nan 8.210 nan 0.000 0.448 68 M N 6.500 126.136 119.600 0.061 0.000 2.053 68 M HA 0.344 4.822 4.480 -0.003 0.000 0.297 68 M C -0.518 175.855 176.300 0.121 0.000 0.921 68 M CA 0.339 55.699 55.300 0.099 0.000 0.918 68 M CB 1.182 33.888 32.600 0.177 0.000 1.499 68 M HN 0.333 nan 8.290 nan 0.000 0.422 69 S N 2.178 117.928 115.700 0.083 0.000 2.779 69 S HA 0.213 4.681 4.470 -0.003 0.000 0.235 69 S C 0.049 174.669 174.600 0.033 0.000 0.764 69 S CA 0.385 58.632 58.200 0.079 0.000 1.050 69 S CB -0.253 62.968 63.200 0.034 0.000 1.485 69 S HN 0.923 nan 8.310 nan 0.000 0.485 70 S N 0.686 116.417 115.700 0.052 0.000 3.533 70 S HA -0.201 4.267 4.470 -0.003 0.000 0.347 70 S C -0.078 174.457 174.600 -0.109 0.000 1.101 70 S CA 0.567 58.742 58.200 -0.042 0.000 1.009 70 S CB -1.476 61.747 63.200 0.038 0.000 0.916 70 S HN 0.744 nan 8.310 nan 0.000 0.496 71 L N 2.756 123.938 121.223 -0.069 0.000 2.418 71 L HA 0.347 4.685 4.340 -0.003 0.000 0.274 71 L C 0.398 177.235 176.870 -0.055 0.000 1.135 71 L CA 0.569 55.397 54.840 -0.020 0.000 0.870 71 L CB 0.830 42.947 42.059 0.097 0.000 1.154 71 L HN 0.257 nan 8.230 nan 0.000 0.462 72 S N 6.130 121.772 115.700 -0.096 0.000 2.510 72 S HA 0.325 4.793 4.470 -0.003 0.000 0.279 72 S C 0.276 174.664 174.600 -0.354 0.000 1.284 72 S CA -0.409 57.677 58.200 -0.189 0.000 1.059 72 S CB 0.106 63.228 63.200 -0.129 0.000 0.901 72 S HN 0.471 nan 8.310 nan 0.000 0.491 73 I N 4.270 124.490 120.570 -0.584 0.000 2.574 73 I HA 0.030 4.198 4.170 -0.003 0.000 0.291 73 I C 1.155 176.918 176.117 -0.589 0.000 1.131 73 I CA 0.046 60.705 61.300 -1.068 0.000 1.352 73 I CB -0.690 36.829 38.000 -0.802 0.000 1.431 73 I HN 0.588 nan 8.210 nan 0.000 0.543 74 T N 0.437 114.711 114.554 -0.466 0.000 2.942 74 T HA 0.332 4.680 4.350 -0.003 0.000 0.289 74 T C 0.637 175.265 174.700 -0.121 0.000 1.044 74 T CA -0.761 61.218 62.100 -0.202 0.000 1.023 74 T CB 2.371 71.178 68.868 -0.101 0.000 1.123 74 T HN 0.476 nan 8.240 nan 0.000 0.512 75 E N 0.470 120.629 120.200 -0.069 0.000 2.152 75 E HA 0.008 4.356 4.350 -0.003 0.000 0.192 75 E C 1.973 178.572 176.600 -0.002 0.000 0.983 75 E CA 1.194 57.577 56.400 -0.029 0.000 0.818 75 E CB -0.164 29.519 29.700 -0.028 0.000 0.758 75 E HN 0.709 nan 8.360 nan 0.000 0.467 76 K N -0.148 120.247 120.400 -0.009 0.000 2.032 76 K HA -0.158 4.160 4.320 -0.003 0.000 0.209 76 K C 2.215 178.836 176.600 0.035 0.000 1.048 76 K CA 1.465 57.754 56.287 0.003 0.000 0.927 76 K CB -0.004 32.488 32.500 -0.014 0.000 0.712 76 K HN -0.030 nan 8.250 nan 0.000 0.441 77 R N 0.235 120.779 120.500 0.073 0.000 2.093 77 R HA 0.002 4.340 4.340 -0.003 0.000 0.224 77 R C 2.202 178.647 176.300 0.242 0.000 1.101 77 R CA 0.959 57.156 56.100 0.161 0.000 0.979 77 R CB 0.084 30.550 30.300 0.277 0.000 0.877 77 R HN 0.251 nan 8.270 nan 0.000 0.441 78 Q N -0.084 119.862 119.800 0.243 0.000 2.449 78 Q HA -0.208 4.130 4.340 -0.003 0.000 0.214 78 Q C 1.006 177.066 176.000 0.100 0.000 0.986 78 Q CA 1.072 57.002 55.803 0.212 0.000 0.893 78 Q CB 0.131 28.939 28.738 0.116 0.000 0.940 78 Q HN 0.225 nan 8.270 nan 0.000 0.477 79 Q N -0.294 119.544 119.800 0.062 0.000 2.322 79 Q HA -0.070 4.268 4.340 -0.003 0.000 0.203 79 Q C 0.602 176.611 176.000 0.016 0.000 0.923 79 Q CA 0.552 56.373 55.803 0.030 0.000 0.949 79 Q CB 0.464 29.212 28.738 0.017 0.000 1.039 79 Q HN 0.522 nan 8.270 nan 0.000 0.496 80 E N -1.572 118.636 120.200 0.014 0.000 2.629 80 E HA 0.106 4.454 4.350 -0.003 0.000 0.203 80 E C 0.190 176.758 176.600 -0.053 0.000 0.939 80 E CA -0.058 56.333 56.400 -0.016 0.000 1.439 80 E CB 0.276 29.967 29.700 -0.015 0.000 1.490 80 E HN 0.247 nan 8.360 nan 0.000 0.804 81 I N -1.096 119.421 120.570 -0.088 0.000 3.042 81 I HA 0.909 5.078 4.170 -0.003 0.000 0.310 81 I C -0.563 175.421 176.117 -0.222 0.000 1.117 81 I CA -1.573 59.613 61.300 -0.190 0.000 1.003 81 I CB 2.038 39.852 38.000 -0.311 0.000 1.228 81 I HN 0.006 nan 8.210 nan 0.000 0.443 82 A N 2.450 125.123 122.820 -0.247 0.000 2.282 82 A HA 0.836 5.154 4.320 -0.003 0.000 0.319 82 A C -1.219 176.148 177.584 -0.363 0.000 1.121 82 A CA -0.334 51.601 52.037 -0.169 0.000 0.836 82 A CB 0.599 19.548 19.000 -0.085 0.000 1.146 82 A HN 0.585 nan 8.150 nan 0.000 0.494 83 F N -0.825 119.099 119.950 -0.043 0.000 2.556 83 F HA 0.552 5.077 4.527 -0.003 0.000 0.327 83 F C 1.106 176.872 175.800 -0.056 0.000 1.059 83 F CA -0.248 57.717 58.000 -0.058 0.000 0.953 83 F CB 2.037 40.994 39.000 -0.072 0.000 1.227 83 F HN 0.626 nan 8.300 nan 0.000 0.478 84 T N -0.117 114.512 114.554 0.125 0.000 2.689 84 T HA 0.102 4.450 4.350 -0.003 0.000 0.308 84 T C -0.139 174.586 174.700 0.041 0.000 1.021 84 T CA -0.535 61.594 62.100 0.048 0.000 0.973 84 T CB 0.232 69.087 68.868 -0.021 0.000 1.113 84 T HN 0.468 nan 8.240 nan 0.000 0.522 85 D N 1.126 121.540 120.400 0.023 0.000 2.364 85 D HA 0.104 4.742 4.640 -0.003 0.000 0.236 85 D C 0.112 176.390 176.300 -0.038 0.000 1.221 85 D CA 0.257 54.278 54.000 0.035 0.000 0.891 85 D CB 0.249 41.130 40.800 0.134 0.000 1.190 85 D HN 0.467 nan 8.370 nan 0.000 0.449 86 K N 1.472 121.873 120.400 0.001 0.000 2.366 86 K HA -0.075 4.243 4.320 -0.003 0.000 0.279 86 K C 0.671 177.262 176.600 -0.014 0.000 1.098 86 K CA -0.293 55.954 56.287 -0.067 0.000 1.087 86 K CB 0.056 32.500 32.500 -0.092 0.000 0.901 86 K HN 0.194 nan 8.250 nan 0.000 0.463 87 L N 5.294 126.380 121.223 -0.228 0.000 2.027 87 L HA -0.042 4.297 4.340 -0.003 0.000 0.206 87 L C 0.258 177.396 176.870 0.447 0.000 1.074 87 L CA 1.342 56.074 54.840 -0.180 0.000 0.745 87 L CB -0.835 41.037 42.059 -0.312 0.000 0.898 87 L HN 0.782 nan 8.230 nan 0.000 0.433 88 Y N -4.844 115.578 120.300 0.203 0.000 2.641 88 Y HA 0.702 5.251 4.550 -0.002 0.000 0.333 88 Y C -0.267 175.586 175.900 -0.080 0.000 1.174 88 Y CA -1.961 56.240 58.100 0.168 0.000 1.057 88 Y CB 0.203 38.885 38.460 0.369 0.000 1.322 88 Y HN -0.146 nan 8.280 nan 0.000 0.457 89 A N 1.369 124.230 122.820 0.067 0.000 2.483 89 A HA 0.680 4.999 4.320 -0.003 0.000 0.238 89 A C -0.051 177.572 177.584 0.064 0.000 1.070 89 A CA 0.325 52.355 52.037 -0.012 0.000 0.770 89 A CB -0.450 18.532 19.000 -0.029 0.000 1.008 89 A HN 1.616 nan 8.150 nan 0.000 0.497 90 A N 1.759 124.550 122.820 -0.048 0.000 2.414 90 A HA 0.685 5.003 4.320 -0.003 0.000 0.306 90 A C -1.054 176.454 177.584 -0.125 0.000 1.054 90 A CA -0.520 51.482 52.037 -0.059 0.000 0.724 90 A CB 1.402 20.341 19.000 -0.102 0.000 1.267 90 A HN 0.782 nan 8.150 nan 0.000 0.418 91 D N 0.361 120.669 120.400 -0.153 0.000 2.738 91 D HA 0.631 5.269 4.640 -0.003 0.000 0.237 91 D C -0.752 175.337 176.300 -0.353 0.000 1.123 91 D CA 0.037 53.891 54.000 -0.242 0.000 0.856 91 D CB 2.273 42.958 40.800 -0.192 0.000 1.552 91 D HN 0.326 nan 8.370 nan 0.000 0.480 92 S N 2.043 117.408 115.700 -0.559 0.000 2.489 92 S HA 0.651 5.119 4.470 -0.003 0.000 0.291 92 S C -0.039 174.385 174.600 -0.293 0.000 1.151 92 S CA -0.742 57.121 58.200 -0.562 0.000 1.082 92 S CB 1.423 64.005 63.200 -1.030 0.000 1.019 92 S HN 0.252 nan 8.310 nan 0.000 0.492 93 R N 1.496 121.906 120.500 -0.150 0.000 2.771 93 R HA 0.511 4.849 4.340 -0.003 0.000 0.274 93 R C -1.170 175.261 176.300 0.220 0.000 0.987 93 R CA -0.794 55.223 56.100 -0.138 0.000 0.908 93 R CB 1.537 31.372 30.300 -0.776 0.000 1.213 93 R HN 0.470 nan 8.270 nan 0.000 0.468 94 L N 1.588 122.960 121.223 0.247 0.000 2.357 94 L HA 0.497 4.835 4.340 -0.003 0.000 0.273 94 L C -0.297 176.831 176.870 0.431 0.000 1.080 94 L CA -0.919 54.128 54.840 0.345 0.000 0.803 94 L CB 1.652 43.827 42.059 0.194 0.000 1.174 94 L HN 0.217 nan 8.230 nan 0.000 0.443 95 V N 3.189 123.348 119.914 0.408 0.000 2.513 95 V HA 0.544 4.663 4.120 -0.003 0.000 0.299 95 V C -0.229 176.047 176.094 0.303 0.000 1.035 95 V CA -0.508 62.026 62.300 0.389 0.000 0.889 95 V CB 2.290 34.307 31.823 0.325 0.000 0.988 95 V HN 0.438 nan 8.190 nan 0.000 0.440 96 V N 3.140 123.239 119.914 0.309 0.000 3.007 96 V HA 0.794 4.913 4.120 -0.003 0.000 0.311 96 V C 0.196 176.456 176.094 0.276 0.000 1.120 96 V CA -0.583 61.874 62.300 0.262 0.000 0.980 96 V CB 2.406 34.332 31.823 0.172 0.000 1.033 96 V HN 1.057 nan 8.190 nan 0.000 0.429 97 A N 3.834 126.758 122.820 0.174 0.000 2.445 97 A HA 0.399 4.717 4.320 -0.003 0.000 0.242 97 A C 0.297 177.788 177.584 -0.155 0.000 1.075 97 A CA -0.068 51.849 52.037 -0.201 0.000 0.777 97 A CB -0.024 18.828 19.000 -0.246 0.000 1.013 97 A HN 0.822 nan 8.150 nan 0.000 0.493 98 K N 1.957 122.217 120.400 -0.234 0.000 2.561 98 K HA -0.119 4.199 4.320 -0.003 0.000 0.280 98 K C 1.103 177.654 176.600 -0.081 0.000 0.975 98 K CA 0.664 56.875 56.287 -0.127 0.000 1.024 98 K CB 0.209 32.622 32.500 -0.144 0.000 0.883 98 K HN 0.933 nan 8.250 nan 0.000 0.496 99 N N -0.333 118.340 118.700 -0.045 0.000 2.407 99 N HA -0.322 4.416 4.740 -0.003 0.000 0.220 99 N C -0.333 175.166 175.510 -0.018 0.000 0.542 99 N CA 1.982 55.017 53.050 -0.025 0.000 3.208 99 N CB -1.396 37.075 38.487 -0.026 0.000 0.836 99 N HN 0.423 nan 8.380 nan 0.000 0.452 100 S N 3.488 119.171 115.700 -0.028 0.000 3.205 100 S HA -0.053 4.415 4.470 -0.003 0.000 0.381 100 S C 1.335 175.935 174.600 0.000 0.000 1.122 100 S CA 0.438 58.628 58.200 -0.016 0.000 1.485 100 S CB -0.257 62.927 63.200 -0.026 0.000 1.058 100 S HN 0.530 nan 8.310 nan 0.000 0.570 101 D N 4.188 124.587 120.400 -0.003 0.000 2.866 101 D HA -0.355 4.284 4.640 -0.003 0.000 0.362 101 D C 1.369 177.669 176.300 -0.000 0.000 1.109 101 D CA 1.618 55.616 54.000 -0.002 0.000 1.179 101 D CB -0.856 39.939 40.800 -0.007 0.000 1.317 101 D HN 0.714 nan 8.370 nan 0.000 0.500 102 I N 1.374 121.938 120.570 -0.009 0.000 2.766 102 I HA -0.353 3.815 4.170 -0.003 0.000 0.127 102 I C 0.840 176.941 176.117 -0.026 0.000 0.887 102 I CA 0.707 61.991 61.300 -0.026 0.000 2.784 102 I CB -0.642 37.351 38.000 -0.012 0.000 0.592 102 I HN 0.402 nan 8.210 nan 0.000 0.353 103 Q N 3.391 123.179 119.800 -0.021 0.000 2.397 103 Q HA 0.356 4.694 4.340 -0.003 0.000 0.193 103 Q C -2.036 173.958 176.000 -0.009 0.000 1.083 103 Q CA -1.277 54.522 55.803 -0.007 0.000 1.108 103 Q CB -0.329 28.408 28.738 -0.002 0.000 1.172 103 Q HN 0.236 nan 8.270 nan 0.000 0.617 104 P HA 0.055 nan 4.420 nan 0.000 0.271 104 P C -1.281 176.026 177.300 0.012 0.000 1.601 104 P CA 0.656 63.766 63.100 0.016 0.000 0.856 104 P CB -0.236 31.479 31.700 0.025 0.000 1.820 105 T N -1.340 113.207 114.554 -0.011 0.000 2.993 105 T HA 0.125 4.474 4.350 -0.003 0.000 0.312 105 T C 1.232 175.896 174.700 -0.060 0.000 1.115 105 T CA -0.435 61.657 62.100 -0.015 0.000 1.027 105 T CB 1.819 70.676 68.868 -0.017 0.000 1.116 105 T HN -0.359 nan 8.240 nan 0.000 0.464 106 V N 2.069 121.954 119.914 -0.048 0.000 2.469 106 V HA -0.172 3.946 4.120 -0.003 0.000 0.251 106 V C 2.716 178.718 176.094 -0.153 0.000 1.064 106 V CA 2.383 64.599 62.300 -0.140 0.000 1.066 106 V CB -0.926 30.872 31.823 -0.042 0.000 0.667 106 V HN 1.048 nan 8.190 nan 0.000 0.461 107 A N 0.930 123.701 122.820 -0.082 0.000 1.978 107 A HA -0.203 4.115 4.320 -0.003 0.000 0.220 107 A C 2.449 179.982 177.584 -0.086 0.000 1.170 107 A CA 2.079 54.074 52.037 -0.071 0.000 0.636 107 A CB -0.669 18.307 19.000 -0.040 0.000 0.810 107 A HN 0.711 nan 8.150 nan 0.000 0.448 108 S N -0.516 115.130 115.700 -0.090 0.000 2.555 108 S HA 0.096 4.564 4.470 -0.003 0.000 0.230 108 S C 1.391 175.921 174.600 -0.116 0.000 0.978 108 S CA 0.919 59.069 58.200 -0.083 0.000 0.934 108 S CB -0.436 62.725 63.200 -0.065 0.000 0.766 108 S HN 0.466 nan 8.310 nan 0.000 0.533 109 L N 0.035 121.144 121.223 -0.189 0.000 2.567 109 L HA 0.293 4.632 4.340 -0.003 0.000 0.225 109 L C 0.937 177.704 176.870 -0.172 0.000 1.119 109 L CA -0.189 54.507 54.840 -0.239 0.000 0.871 109 L CB -0.202 41.568 42.059 -0.483 0.000 1.036 109 L HN 0.126 nan 8.230 nan 0.000 0.459 110 K N 1.155 121.480 120.400 -0.125 0.000 2.484 110 K HA 0.158 4.477 4.320 -0.003 0.000 0.280 110 K C 1.178 177.748 176.600 -0.051 0.000 1.013 110 K CA 1.038 57.277 56.287 -0.079 0.000 1.029 110 K CB 0.327 32.793 32.500 -0.058 0.000 0.902 110 K HN 0.198 nan 8.250 nan 0.000 0.481 111 G N 3.092 111.873 108.800 -0.032 0.000 2.220 111 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.269 111 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.269 111 G C -0.253 174.641 174.900 -0.010 0.000 0.977 111 G CA 0.646 45.737 45.100 -0.015 0.000 0.634 111 G HN 0.560 nan 8.290 nan 0.000 0.539 112 K N 0.895 121.280 120.400 -0.024 0.000 2.144 112 K HA 0.396 4.715 4.320 -0.003 0.000 0.270 112 K C 0.523 177.131 176.600 0.014 0.000 1.005 112 K CA -0.622 55.659 56.287 -0.009 0.000 0.932 112 K CB 0.844 33.326 32.500 -0.031 0.000 1.021 112 K HN 0.394 nan 8.250 nan 0.000 0.462 113 R N 1.497 122.023 120.500 0.044 0.000 2.196 113 R HA 0.250 4.588 4.340 -0.003 0.000 0.340 113 R C -0.371 175.996 176.300 0.113 0.000 1.043 113 R CA -0.612 55.536 56.100 0.080 0.000 0.883 113 R CB 0.026 30.380 30.300 0.091 0.000 1.078 113 R HN 0.166 nan 8.270 nan 0.000 0.462 114 V N 2.842 122.843 119.914 0.144 0.000 2.318 114 V HA 0.265 4.383 4.120 -0.003 0.000 0.271 114 V C 0.919 177.176 176.094 0.271 0.000 1.030 114 V CA -0.734 61.691 62.300 0.209 0.000 0.844 114 V CB 1.347 33.328 31.823 0.263 0.000 1.015 114 V HN 0.896 nan 8.190 nan 0.000 0.460 115 G N 4.408 113.375 108.800 0.278 0.000 2.361 115 G HA2 0.514 4.472 3.960 -0.003 0.000 0.260 115 G HA3 0.514 4.472 3.960 -0.003 0.000 0.260 115 G C -0.355 174.719 174.900 0.290 0.000 1.261 115 G CA -0.068 45.238 45.100 0.343 0.000 0.897 115 G HN 0.952 nan 8.290 nan 0.000 0.499 116 V N 1.225 121.328 119.914 0.316 0.000 2.925 116 V HA 0.668 4.787 4.120 -0.003 0.000 0.311 116 V C -0.407 175.790 176.094 0.172 0.000 1.104 116 V CA -1.549 60.879 62.300 0.213 0.000 0.954 116 V CB 1.756 33.701 31.823 0.203 0.000 1.022 116 V HN 0.599 nan 8.190 nan 0.000 0.427 117 L N 2.717 123.978 121.223 0.064 0.000 2.360 117 L HA 0.393 4.732 4.340 -0.003 0.000 0.276 117 L C 0.658 177.545 176.870 0.028 0.000 1.121 117 L CA 0.599 55.462 54.840 0.039 0.000 0.845 117 L CB 0.866 42.897 42.059 -0.047 0.000 1.143 117 L HN 0.979 nan 8.230 nan 0.000 0.452 118 Q N 3.491 123.316 119.800 0.042 0.000 2.333 118 Q HA 0.206 4.544 4.340 -0.003 0.000 0.299 118 Q C 1.177 177.174 176.000 -0.005 0.000 1.067 118 Q CA 1.303 57.118 55.803 0.019 0.000 0.943 118 Q CB 0.324 29.072 28.738 0.017 0.000 1.233 118 Q HN 1.034 nan 8.270 nan 0.000 0.401 119 G N 1.894 110.691 108.800 -0.005 0.000 2.189 119 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.267 119 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.267 119 G C 0.203 175.087 174.900 -0.026 0.000 0.975 119 G CA 0.671 45.761 45.100 -0.015 0.000 0.644 119 G HN 0.826 nan 8.290 nan 0.000 0.537 120 T N -3.273 111.262 114.554 -0.031 0.000 2.902 120 T HA 0.611 4.959 4.350 -0.003 0.000 0.280 120 T C 1.271 175.957 174.700 -0.024 0.000 0.992 120 T CA 0.805 62.875 62.100 -0.049 0.000 1.015 120 T CB 1.822 70.635 68.868 -0.091 0.000 1.044 120 T HN 0.293 nan 8.240 nan 0.000 0.520 121 T N 0.409 114.951 114.554 -0.020 0.000 2.720 121 T HA -0.169 4.179 4.350 -0.003 0.000 0.268 121 T C 1.923 176.671 174.700 0.081 0.000 1.037 121 T CA 1.891 64.010 62.100 0.032 0.000 1.144 121 T CB -0.598 68.325 68.868 0.091 0.000 0.864 121 T HN 0.716 nan 8.240 nan 0.000 0.444 122 Q N 0.707 120.518 119.800 0.018 0.000 2.226 122 Q HA -0.012 4.326 4.340 -0.003 0.000 0.204 122 Q C 2.170 178.241 176.000 0.118 0.000 0.975 122 Q CA 1.250 56.978 55.803 -0.124 0.000 0.866 122 Q CB -0.158 28.056 28.738 -0.873 0.000 0.915 122 Q HN 0.620 nan 8.270 nan 0.000 0.440 123 E N -0.363 119.880 120.200 0.073 0.000 2.072 123 E HA -0.139 4.209 4.350 -0.003 0.000 0.190 123 E C 1.398 178.058 176.600 0.100 0.000 0.982 123 E CA 1.420 57.887 56.400 0.112 0.000 0.803 123 E CB 0.201 29.938 29.700 0.062 0.000 0.755 123 E HN 0.347 nan 8.360 nan 0.000 0.453 124 T N 0.824 115.410 114.554 0.053 0.000 2.746 124 T HA -0.156 4.193 4.350 -0.003 0.000 0.267 124 T C 1.428 176.130 174.700 0.004 0.000 1.039 124 T CA 1.295 63.403 62.100 0.013 0.000 1.142 124 T CB -0.403 68.449 68.868 -0.026 0.000 0.866 124 T HN 0.228 nan 8.240 nan 0.000 0.444 125 F N 2.079 121.908 119.950 -0.201 0.000 2.113 125 F HA 0.122 4.648 4.527 -0.003 0.000 0.297 125 F C 2.345 178.016 175.800 -0.214 0.000 1.103 125 F CA 1.109 58.895 58.000 -0.358 0.000 1.248 125 F CB -0.999 37.639 39.000 -0.604 0.000 0.999 125 F HN 0.142 nan 8.300 nan 0.000 0.475 126 G N 0.769 109.729 108.800 0.267 0.000 2.514 126 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.217 126 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.217 126 G C 1.519 176.510 174.900 0.152 0.000 1.198 126 G CA 1.122 46.370 45.100 0.248 0.000 0.780 126 G HN 0.399 nan 8.290 nan 0.000 0.565 127 N N 0.435 119.203 118.700 0.114 0.000 2.453 127 N HA -0.052 4.686 4.740 -0.003 0.000 0.183 127 N C 1.978 177.501 175.510 0.023 0.000 1.041 127 N CA 1.013 54.109 53.050 0.077 0.000 0.900 127 N CB 0.026 38.548 38.487 0.058 0.000 0.961 127 N HN 0.687 nan 8.380 nan 0.000 0.443 128 E N -0.121 120.063 120.200 -0.027 0.000 2.102 128 E HA -0.048 4.301 4.350 -0.003 0.000 0.190 128 E C 1.197 177.736 176.600 -0.102 0.000 0.971 128 E CA 0.549 56.919 56.400 -0.049 0.000 0.821 128 E CB 0.131 29.822 29.700 -0.015 0.000 0.777 128 E HN 0.473 nan 8.360 nan 0.000 0.460 129 H N -2.401 116.391 119.070 -0.462 0.000 2.582 129 H HA 0.013 4.567 4.556 -0.003 0.000 0.269 129 H C 0.787 176.132 175.328 0.030 0.000 0.962 129 H CA 0.413 56.189 56.048 -0.454 0.000 1.230 129 H CB 0.609 29.643 29.762 -1.212 0.000 1.445 129 H HN 0.330 nan 8.280 nan 0.000 0.528 130 W N -0.358 120.937 121.300 -0.009 0.000 3.520 130 W HA 0.382 5.040 4.660 -0.004 0.000 0.223 130 W C 2.358 178.894 176.519 0.028 0.000 1.110 130 W CA 0.356 57.721 57.345 0.034 0.000 1.552 130 W CB -0.666 28.849 29.460 0.092 0.000 0.775 130 W HN -0.010 nan 8.180 nan 0.000 0.794 131 A N 2.093 125.071 122.820 0.263 0.000 1.933 131 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 131 A C 0.188 177.828 177.584 0.093 0.000 1.175 131 A CA 1.924 54.055 52.037 0.156 0.000 0.628 131 A CB -2.046 17.026 19.000 0.121 0.000 0.814 131 A HN 0.107 nan 8.150 nan 0.000 0.444 132 P HA -0.164 nan 4.420 nan 0.000 0.217 132 P C 0.399 177.720 177.300 0.036 0.000 1.148 132 P CA 1.182 64.304 63.100 0.037 0.000 0.828 132 P CB -0.072 31.636 31.700 0.013 0.000 0.783 133 K N -0.578 119.856 120.400 0.058 0.000 2.546 133 K HA 0.276 4.594 4.320 -0.003 0.000 0.198 133 K C 1.391 178.001 176.600 0.017 0.000 1.028 133 K CA 0.456 56.766 56.287 0.037 0.000 1.150 133 K CB -1.195 31.337 32.500 0.053 0.000 0.876 133 K HN 0.265 nan 8.250 nan 0.000 0.508 134 G N 0.592 109.406 108.800 0.023 0.000 2.162 134 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.260 134 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.260 134 G C 0.118 175.019 174.900 0.002 0.000 0.976 134 G CA 0.053 45.159 45.100 0.010 0.000 0.655 134 G HN 0.336 nan 8.290 nan 0.000 0.533 135 I N 0.895 121.472 120.570 0.011 0.000 2.395 135 I HA 0.276 4.444 4.170 -0.003 0.000 0.289 135 I C 0.733 176.886 176.117 0.060 0.000 1.023 135 I CA -0.419 60.882 61.300 0.002 0.000 1.350 135 I CB 1.385 39.358 38.000 -0.045 0.000 1.409 135 I HN 0.162 nan 8.210 nan 0.000 0.507 136 E N 6.941 127.175 120.200 0.056 0.000 2.105 136 E HA 0.213 4.561 4.350 -0.003 0.000 0.285 136 E C -0.867 175.804 176.600 0.119 0.000 1.055 136 E CA -0.707 55.739 56.400 0.076 0.000 0.843 136 E CB 0.695 30.427 29.700 0.054 0.000 1.067 136 E HN 0.354 nan 8.360 nan 0.000 0.398 137 I N 5.839 126.492 120.570 0.139 0.000 2.301 137 I HA 0.134 4.302 4.170 -0.003 0.000 0.292 137 I C -0.180 176.007 176.117 0.116 0.000 1.046 137 I CA -0.579 60.826 61.300 0.174 0.000 1.282 137 I CB 0.903 39.023 38.000 0.200 0.000 1.409 137 I HN 0.271 nan 8.210 nan 0.000 0.484 138 V N 6.281 126.268 119.914 0.121 0.000 2.318 138 V HA 0.266 4.384 4.120 -0.003 0.000 0.271 138 V C 0.545 176.651 176.094 0.019 0.000 1.030 138 V CA -0.360 61.954 62.300 0.023 0.000 0.844 138 V CB 1.187 33.032 31.823 0.037 0.000 1.015 138 V HN 0.746 nan 8.190 nan 0.000 0.460 139 S N 4.730 120.395 115.700 -0.059 0.000 2.525 139 S HA 0.709 5.177 4.470 -0.003 0.000 0.278 139 S C -0.800 173.731 174.600 -0.115 0.000 1.234 139 S CA -0.299 57.902 58.200 0.002 0.000 1.058 139 S CB 0.696 63.902 63.200 0.010 0.000 0.983 139 S HN 0.556 nan 8.310 nan 0.000 0.495 140 Y N 0.689 120.991 120.300 0.002 0.000 2.621 140 Y HA 0.354 4.902 4.550 -0.003 0.000 0.334 140 Y C 1.290 177.180 175.900 -0.017 0.000 1.074 140 Y CA -0.738 57.356 58.100 -0.009 0.000 1.149 140 Y CB 1.385 39.830 38.460 -0.024 0.000 1.302 140 Y HN 0.535 nan 8.280 nan 0.000 0.501 141 Q N 0.131 120.024 119.800 0.156 0.000 2.378 141 Q HA 0.299 4.637 4.340 -0.003 0.000 0.216 141 Q C -0.120 175.915 176.000 0.058 0.000 0.892 141 Q CA 0.014 55.865 55.803 0.079 0.000 0.931 141 Q CB 0.949 29.720 28.738 0.054 0.000 1.086 141 Q HN 0.803 nan 8.270 nan 0.000 0.528 142 G N -0.426 108.413 108.800 0.064 0.000 2.666 142 G HA2 0.193 4.151 3.960 -0.003 0.000 0.303 142 G HA3 0.193 4.151 3.960 -0.003 0.000 0.303 142 G C -0.367 174.515 174.900 -0.029 0.000 1.412 142 G CA -0.421 44.696 45.100 0.027 0.000 0.979 142 G HN -0.032 nan 8.290 nan 0.000 0.507 143 Q N 1.660 121.434 119.800 -0.043 0.000 2.197 143 Q HA -0.192 4.146 4.340 -0.003 0.000 0.207 143 Q C 2.127 177.945 176.000 -0.303 0.000 0.984 143 Q CA 2.762 58.462 55.803 -0.173 0.000 0.869 143 Q CB 0.013 28.759 28.738 0.014 0.000 0.906 143 Q HN 0.771 nan 8.270 nan 0.000 0.426 144 D N -1.008 119.342 120.400 -0.084 0.000 2.123 144 D HA -0.220 4.418 4.640 -0.003 0.000 0.196 144 D C 1.026 177.283 176.300 -0.072 0.000 0.992 144 D CA 1.799 55.800 54.000 0.002 0.000 0.833 144 D CB -0.742 40.099 40.800 0.068 0.000 0.954 144 D HN 0.482 nan 8.370 nan 0.000 0.455 145 N N 0.148 118.787 118.700 -0.103 0.000 2.331 145 N HA 0.032 4.770 4.740 -0.003 0.000 0.180 145 N C 2.103 177.344 175.510 -0.448 0.000 1.019 145 N CA 0.590 53.563 53.050 -0.128 0.000 0.881 145 N CB 0.018 38.520 38.487 0.024 0.000 0.972 145 N HN 0.250 nan 8.380 nan 0.000 0.435 146 I N -0.012 120.138 120.570 -0.701 0.000 2.113 146 I HA -0.286 3.882 4.170 -0.003 0.000 0.238 146 I C 1.445 177.226 176.117 -0.561 0.000 1.070 146 I CA 1.181 61.913 61.300 -0.947 0.000 1.332 146 I CB -0.445 37.107 38.000 -0.747 0.000 1.044 146 I HN 0.128 nan 8.210 nan 0.000 0.402 147 Y N 1.434 121.481 120.300 -0.423 0.000 2.207 147 Y HA -0.259 4.289 4.550 -0.003 0.000 0.287 147 Y C 3.046 178.741 175.900 -0.341 0.000 1.156 147 Y CA 1.342 59.117 58.100 -0.542 0.000 1.182 147 Y CB -1.380 36.743 38.460 -0.563 0.000 0.979 147 Y HN 0.309 nan 8.280 nan 0.000 0.521 148 S N -1.015 114.654 115.700 -0.052 0.000 2.406 148 S HA -0.122 4.346 4.470 -0.003 0.000 0.228 148 S C 1.516 176.104 174.600 -0.020 0.000 1.020 148 S CA 1.218 59.412 58.200 -0.010 0.000 0.965 148 S CB -0.284 62.925 63.200 0.016 0.000 0.798 148 S HN 0.298 nan 8.310 nan 0.000 0.488 149 D N 1.182 121.539 120.400 -0.072 0.000 2.224 149 D HA 0.085 4.723 4.640 -0.003 0.000 0.205 149 D C 1.742 178.042 176.300 0.001 0.000 0.965 149 D CA 0.319 54.316 54.000 -0.005 0.000 0.852 149 D CB -0.359 40.459 40.800 0.031 0.000 0.947 149 D HN 0.305 nan 8.370 nan 0.000 0.494 150 L N 0.474 121.656 121.223 -0.069 0.000 1.989 150 L HA -0.153 4.185 4.340 -0.003 0.000 0.211 150 L C 2.171 179.085 176.870 0.074 0.000 1.071 150 L CA 1.832 56.660 54.840 -0.021 0.000 0.749 150 L CB -1.151 40.813 42.059 -0.158 0.000 0.890 150 L HN -0.045 nan 8.230 nan 0.000 0.431 151 T N -0.272 114.297 114.554 0.025 0.000 2.699 151 T HA -0.201 4.148 4.350 -0.003 0.000 0.268 151 T C 1.687 176.480 174.700 0.155 0.000 1.036 151 T CA 1.514 63.701 62.100 0.144 0.000 1.147 151 T CB -0.417 68.507 68.868 0.094 0.000 0.862 151 T HN 0.555 nan 8.240 nan 0.000 0.446 152 A N -0.230 122.651 122.820 0.101 0.000 2.206 152 A HA 0.447 4.765 4.320 -0.003 0.000 0.211 152 A C 1.908 179.549 177.584 0.095 0.000 1.158 152 A CA 1.208 53.300 52.037 0.091 0.000 0.761 152 A CB -0.659 18.385 19.000 0.073 0.000 0.801 152 A HN 0.839 nan 8.150 nan 0.000 0.473 153 G N -0.979 107.888 108.800 0.111 0.000 2.157 153 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.248 153 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.248 153 G C 0.940 175.895 174.900 0.091 0.000 0.979 153 G CA 0.473 45.635 45.100 0.104 0.000 0.650 153 G HN 0.526 nan 8.290 nan 0.000 0.529 154 R N -0.169 120.388 120.500 0.094 0.000 2.240 154 R HA 0.326 4.665 4.340 -0.003 0.000 0.203 154 R C 1.471 177.840 176.300 0.116 0.000 1.011 154 R CA 1.358 57.517 56.100 0.099 0.000 1.007 154 R CB 0.034 30.398 30.300 0.108 0.000 0.911 154 R HN 0.752 nan 8.270 nan 0.000 0.468 155 I N -4.035 116.607 120.570 0.120 0.000 3.174 155 I HA 0.353 4.521 4.170 -0.003 0.000 0.313 155 I C -0.416 175.769 176.117 0.112 0.000 1.155 155 I CA -0.975 60.403 61.300 0.129 0.000 0.977 155 I CB 2.297 40.396 38.000 0.166 0.000 1.248 155 I HN -0.268 nan 8.210 nan 0.000 0.453 156 D N 1.345 121.809 120.400 0.107 0.000 2.455 156 D HA 0.327 4.965 4.640 -0.003 0.000 0.228 156 D C 0.415 176.786 176.300 0.117 0.000 1.070 156 D CA 0.433 54.494 54.000 0.102 0.000 0.881 156 D CB 1.598 42.437 40.800 0.066 0.000 1.087 156 D HN 0.646 nan 8.370 nan 0.000 0.498 157 A N 0.585 123.476 122.820 0.119 0.000 2.498 157 A HA 0.738 5.056 4.320 -0.003 0.000 0.298 157 A C -1.344 176.337 177.584 0.161 0.000 1.075 157 A CA -0.555 51.568 52.037 0.144 0.000 0.714 157 A CB 2.083 21.153 19.000 0.116 0.000 1.299 157 A HN 0.048 nan 8.150 nan 0.000 0.407 158 A N 0.854 123.777 122.820 0.172 0.000 2.318 158 A HA 0.705 5.024 4.320 -0.003 0.000 0.317 158 A C -1.405 176.356 177.584 0.295 0.000 1.159 158 A CA -0.334 51.789 52.037 0.145 0.000 0.799 158 A CB 0.502 19.501 19.000 -0.002 0.000 1.194 158 A HN 1.341 nan 8.150 nan 0.000 0.479 159 F N 4.492 124.505 119.950 0.106 0.000 2.403 159 F HA 0.562 5.087 4.527 -0.003 0.000 0.355 159 F C 0.056 175.895 175.800 0.064 0.000 1.119 159 F CA -0.849 57.219 58.000 0.114 0.000 1.007 159 F CB 1.185 40.287 39.000 0.170 0.000 1.194 159 F HN 0.782 nan 8.300 nan 0.000 0.443 160 Q N 3.350 123.107 119.800 -0.072 0.000 2.833 160 Q HA 0.362 4.701 4.340 -0.003 0.000 0.340 160 Q C -1.661 174.291 176.000 -0.080 0.000 0.800 160 Q CA -0.785 54.954 55.803 -0.106 0.000 0.821 160 Q CB 1.004 29.811 28.738 0.115 0.000 1.340 160 Q HN 0.369 nan 8.270 nan 0.000 0.515 161 D N 1.166 121.609 120.400 0.072 0.000 2.339 161 D HA 0.059 4.697 4.640 -0.003 0.000 0.245 161 D C 0.963 177.334 176.300 0.117 0.000 1.115 161 D CA -0.298 53.720 54.000 0.030 0.000 0.917 161 D CB 1.214 42.078 40.800 0.107 0.000 1.192 161 D HN 0.518 nan 8.370 nan 0.000 0.428 162 E N 1.097 121.318 120.200 0.034 0.000 2.023 162 E HA -0.136 4.212 4.350 -0.003 0.000 0.196 162 E C 1.817 178.558 176.600 0.235 0.000 1.003 162 E CA 1.126 57.575 56.400 0.080 0.000 0.809 162 E CB -0.043 29.574 29.700 -0.138 0.000 0.755 162 E HN 0.261 nan 8.360 nan 0.000 0.449 163 V N 1.307 121.328 119.914 0.179 0.000 2.515 163 V HA -0.203 3.915 4.120 -0.003 0.000 0.250 163 V C 2.545 178.766 176.094 0.211 0.000 1.058 163 V CA 1.601 64.029 62.300 0.213 0.000 1.064 163 V CB -0.907 31.058 31.823 0.236 0.000 0.675 163 V HN 0.313 nan 8.190 nan 0.000 0.461 164 A N 0.349 123.303 122.820 0.224 0.000 1.873 164 A HA -0.024 4.294 4.320 -0.003 0.000 0.215 164 A C 2.476 180.107 177.584 0.079 0.000 1.186 164 A CA 1.859 53.909 52.037 0.022 0.000 0.616 164 A CB -0.845 17.905 19.000 -0.416 0.000 0.823 164 A HN 0.536 nan 8.150 nan 0.000 0.442 165 A N -0.556 122.392 122.820 0.215 0.000 1.892 165 A HA -0.176 4.142 4.320 -0.003 0.000 0.218 165 A C 2.539 180.184 177.584 0.102 0.000 1.188 165 A CA 2.528 54.727 52.037 0.270 0.000 0.631 165 A CB -1.071 18.185 19.000 0.426 0.000 0.822 165 A HN 0.623 nan 8.150 nan 0.000 0.447 166 S N -1.005 114.764 115.700 0.114 0.000 2.338 166 S HA -0.143 4.325 4.470 -0.003 0.000 0.218 166 S C 1.983 176.580 174.600 -0.004 0.000 1.032 166 S CA 1.492 59.689 58.200 -0.005 0.000 0.999 166 S CB -0.365 62.889 63.200 0.090 0.000 0.905 166 S HN 0.547 nan 8.310 nan 0.000 0.439 167 E N 0.450 120.680 120.200 0.051 0.000 2.107 167 E HA 0.019 4.367 4.350 -0.003 0.000 0.191 167 E C 2.212 178.788 176.600 -0.039 0.000 0.982 167 E CA 1.059 57.471 56.400 0.021 0.000 0.809 167 E CB -0.939 28.808 29.700 0.078 0.000 0.756 167 E HN 0.637 nan 8.360 nan 0.000 0.459 168 G N -0.691 108.084 108.800 -0.042 0.000 2.511 168 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.217 168 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.217 168 G C 1.157 175.988 174.900 -0.114 0.000 1.133 168 G CA 0.278 45.349 45.100 -0.049 0.000 0.792 168 G HN 0.195 nan 8.290 nan 0.000 0.539 169 F N -0.329 119.390 119.950 -0.384 0.000 2.268 169 F HA 0.382 4.907 4.527 -0.003 0.000 0.262 169 F C 2.154 177.747 175.800 -0.345 0.000 0.910 169 F CA -0.113 57.550 58.000 -0.562 0.000 1.142 169 F CB -0.256 38.128 39.000 -1.027 0.000 1.229 169 F HN -0.072 nan 8.300 nan 0.000 0.781 170 L N 0.721 121.748 121.223 -0.326 0.000 2.131 170 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 170 L C 1.556 178.247 176.870 -0.298 0.000 1.092 170 L CA 1.455 56.066 54.840 -0.381 0.000 0.759 170 L CB -0.597 41.266 42.059 -0.325 0.000 0.903 170 L HN 0.115 nan 8.230 nan 0.000 0.435 171 K N -0.769 119.505 120.400 -0.209 0.000 2.444 171 K HA 0.064 4.383 4.320 -0.003 0.000 0.193 171 K C 0.242 176.748 176.600 -0.156 0.000 1.024 171 K CA -0.058 56.139 56.287 -0.150 0.000 1.077 171 K CB 0.276 32.726 32.500 -0.084 0.000 0.833 171 K HN 0.184 nan 8.250 nan 0.000 0.517 172 Q N -0.038 119.633 119.800 -0.214 0.000 2.214 172 Q HA 0.162 4.500 4.340 -0.003 0.000 0.251 172 Q C -1.993 173.873 176.000 -0.223 0.000 0.936 172 Q CA -2.245 53.441 55.803 -0.194 0.000 0.894 172 Q CB 1.056 29.676 28.738 -0.195 0.000 1.252 172 Q HN -0.137 nan 8.270 nan 0.000 0.448 173 P HA -0.105 nan 4.420 nan 0.000 0.223 173 P C 1.200 178.406 177.300 -0.156 0.000 1.151 173 P CA 0.717 63.734 63.100 -0.137 0.000 0.787 173 P CB 0.217 31.863 31.700 -0.089 0.000 0.788 174 V N -2.710 117.091 119.914 -0.189 0.000 2.626 174 V HA -0.018 4.100 4.120 -0.003 0.000 0.252 174 V C 2.100 177.942 176.094 -0.419 0.000 1.067 174 V CA 2.068 64.253 62.300 -0.193 0.000 1.081 174 V CB -2.045 29.711 31.823 -0.112 0.000 0.686 174 V HN 0.110 nan 8.190 nan 0.000 0.468 175 G N -0.388 107.958 108.800 -0.757 0.000 3.088 175 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.212 175 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.212 175 G C 1.341 176.025 174.900 -0.359 0.000 1.173 175 G CA 0.319 44.744 45.100 -1.126 0.000 0.779 175 G HN 0.538 nan 8.290 nan 0.000 0.540 176 K N 0.767 121.044 120.400 -0.205 0.000 2.152 176 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 176 K C 0.645 177.190 176.600 -0.092 0.000 1.048 176 K CA 1.393 57.605 56.287 -0.124 0.000 0.933 176 K CB 0.094 32.533 32.500 -0.102 0.000 0.721 176 K HN 0.117 nan 8.250 nan 0.000 0.447 177 D N -0.382 119.973 120.400 -0.075 0.000 2.434 177 D HA 0.064 4.703 4.640 -0.003 0.000 0.232 177 D C -0.738 175.198 176.300 -0.607 0.000 1.166 177 D CA 0.348 54.174 54.000 -0.291 0.000 0.830 177 D CB -0.007 40.545 40.800 -0.413 0.000 0.960 177 D HN 0.148 nan 8.370 nan 0.000 0.497 178 Y N 0.096 120.351 120.300 -0.076 0.000 2.644 178 Y HA 0.404 4.952 4.550 -0.004 0.000 0.338 178 Y C 0.295 176.160 175.900 -0.058 0.000 1.119 178 Y CA -1.212 56.883 58.100 -0.008 0.000 1.060 178 Y CB 1.822 40.345 38.460 0.105 0.000 1.294 178 Y HN -0.271 nan 8.280 nan 0.000 0.472 179 K N -0.628 119.845 120.400 0.122 0.000 2.617 179 K HA 0.576 4.895 4.320 -0.003 0.000 0.293 179 K C -1.978 174.671 176.600 0.083 0.000 1.034 179 K CA -0.940 55.354 56.287 0.012 0.000 0.884 179 K CB 1.215 33.734 32.500 0.031 0.000 1.541 179 K HN 0.249 nan 8.250 nan 0.000 0.409 180 F N 0.223 120.233 119.950 0.101 0.000 2.389 180 F HA 0.648 5.174 4.527 -0.002 0.000 0.337 180 F C 1.136 176.981 175.800 0.076 0.000 1.112 180 F CA 1.042 59.100 58.000 0.097 0.000 1.192 180 F CB 1.545 40.585 39.000 0.067 0.000 1.185 180 F HN 0.849 nan 8.300 nan 0.000 0.552 181 G N -0.521 108.452 108.800 0.289 0.000 2.494 181 G HA2 0.581 4.540 3.960 -0.003 0.000 0.308 181 G HA3 0.581 4.540 3.960 -0.003 0.000 0.308 181 G C -0.594 174.370 174.900 0.107 0.000 1.263 181 G CA 0.106 45.300 45.100 0.157 0.000 0.840 181 G HN 1.270 nan 8.290 nan 0.000 0.479 182 G N -0.894 107.942 108.800 0.060 0.000 2.756 182 G HA2 0.258 4.216 3.960 -0.003 0.000 0.678 182 G HA3 0.258 4.216 3.960 -0.003 0.000 0.678 182 G C -2.802 172.121 174.900 0.038 0.000 1.349 182 G CA -0.087 45.027 45.100 0.022 0.000 0.847 182 G HN 0.921 nan 8.290 nan 0.000 0.548 183 P HA 0.443 nan 4.420 nan 0.000 0.268 183 P C 0.355 177.734 177.300 0.131 0.000 1.205 183 P CA 0.740 63.896 63.100 0.093 0.000 0.771 183 P CB 0.668 32.443 31.700 0.125 0.000 0.858 184 A N 3.278 126.159 122.820 0.102 0.000 2.545 184 A HA 0.319 4.637 4.320 -0.003 0.000 0.253 184 A C 0.455 178.123 177.584 0.140 0.000 1.074 184 A CA -0.033 52.054 52.037 0.084 0.000 0.760 184 A CB -0.674 18.362 19.000 0.061 0.000 1.005 184 A HN 0.429 nan 8.150 nan 0.000 0.506 185 V N 1.336 121.304 119.914 0.090 0.000 2.357 185 V HA 0.585 4.703 4.120 -0.003 0.000 0.281 185 V C -0.563 175.571 176.094 0.067 0.000 1.015 185 V CA -1.066 61.300 62.300 0.109 0.000 0.827 185 V CB 0.980 32.756 31.823 -0.077 0.000 1.018 185 V HN 0.690 nan 8.190 nan 0.000 0.432 186 K N 2.762 123.302 120.400 0.234 0.000 2.259 186 K HA 0.665 4.984 4.320 -0.003 0.000 0.252 186 K C -1.335 175.481 176.600 0.359 0.000 0.936 186 K CA -0.296 56.165 56.287 0.291 0.000 0.810 186 K CB 2.583 35.186 32.500 0.172 0.000 1.143 186 K HN 0.881 nan 8.250 nan 0.000 0.427 187 D N 2.058 122.632 120.400 0.289 0.000 2.362 187 D HA 0.014 4.652 4.640 -0.003 0.000 0.232 187 D C 0.419 176.762 176.300 0.071 0.000 1.329 187 D CA -0.092 53.991 54.000 0.138 0.000 0.944 187 D CB 0.869 41.668 40.800 -0.000 0.000 1.471 187 D HN 0.529 nan 8.370 nan 0.000 0.533 188 E N 2.570 122.819 120.200 0.083 0.000 2.130 188 E HA -0.216 4.132 4.350 -0.003 0.000 0.196 188 E C 1.750 178.355 176.600 0.009 0.000 0.998 188 E CA 1.580 58.014 56.400 0.056 0.000 0.806 188 E CB 0.212 29.933 29.700 0.034 0.000 0.738 188 E HN 0.468 nan 8.360 nan 0.000 0.459 189 K N -0.147 120.245 120.400 -0.014 0.000 2.097 189 K HA -0.148 4.170 4.320 -0.003 0.000 0.206 189 K C 1.930 178.486 176.600 -0.074 0.000 1.049 189 K CA 1.425 57.688 56.287 -0.039 0.000 0.933 189 K CB -0.093 32.388 32.500 -0.031 0.000 0.717 189 K HN 0.233 nan 8.250 nan 0.000 0.442 190 L N -0.042 121.096 121.223 -0.141 0.000 2.168 190 L HA 0.101 4.439 4.340 -0.003 0.000 0.203 190 L C 0.525 177.273 176.870 -0.204 0.000 1.078 190 L CA -0.034 54.663 54.840 -0.237 0.000 0.780 190 L CB -0.051 41.745 42.059 -0.439 0.000 0.939 190 L HN 0.029 nan 8.230 nan 0.000 0.451 191 F N 0.134 120.045 119.950 -0.064 0.000 2.371 191 F HA 0.439 4.964 4.527 -0.003 0.000 0.329 191 F C 1.195 176.914 175.800 -0.135 0.000 1.107 191 F CA -1.269 56.660 58.000 -0.120 0.000 1.137 191 F CB 0.303 39.219 39.000 -0.140 0.000 1.214 191 F HN -0.209 nan 8.300 nan 0.000 0.536 192 G N 0.486 109.314 108.800 0.047 0.000 2.616 192 G HA2 0.389 4.347 3.960 -0.003 0.000 0.268 192 G HA3 0.389 4.347 3.960 -0.003 0.000 0.268 192 G C 0.507 175.366 174.900 -0.068 0.000 1.213 192 G CA -0.590 44.461 45.100 -0.081 0.000 0.926 192 G HN 0.487 nan 8.290 nan 0.000 0.523 193 V N 0.239 120.090 119.914 -0.106 0.000 2.878 193 V HA 0.348 4.467 4.120 -0.003 0.000 0.250 193 V C 1.530 177.537 176.094 -0.144 0.000 1.075 193 V CA 1.772 64.009 62.300 -0.106 0.000 1.096 193 V CB -0.411 31.351 31.823 -0.103 0.000 0.724 193 V HN 1.086 nan 8.190 nan 0.000 0.467 194 G N -0.570 108.117 108.800 -0.188 0.000 2.490 194 G HA2 0.495 4.453 3.960 -0.003 0.000 0.308 194 G HA3 0.495 4.453 3.960 -0.003 0.000 0.308 194 G C -0.808 173.905 174.900 -0.312 0.000 1.286 194 G CA 0.236 45.195 45.100 -0.234 0.000 0.825 194 G HN 0.139 nan 8.290 nan 0.000 0.479 195 T N -2.328 111.967 114.554 -0.432 0.000 2.888 195 T HA 0.814 5.162 4.350 -0.003 0.000 0.284 195 T C 0.208 174.673 174.700 -0.392 0.000 1.017 195 T CA 0.094 61.910 62.100 -0.473 0.000 1.022 195 T CB 1.895 70.322 68.868 -0.736 0.000 1.013 195 T HN 1.724 nan 8.240 nan 0.000 0.465 196 G N 1.486 110.167 108.800 -0.199 0.000 2.672 196 G HA2 0.584 4.542 3.960 -0.003 0.000 0.292 196 G HA3 0.584 4.542 3.960 -0.003 0.000 0.292 196 G C -0.810 174.136 174.900 0.077 0.000 1.375 196 G CA -1.254 43.819 45.100 -0.044 0.000 0.890 196 G HN 0.830 nan 8.290 nan 0.000 0.476 197 M N 0.866 120.477 119.600 0.019 0.000 2.217 197 M HA 0.375 4.853 4.480 -0.003 0.000 0.354 197 M C 0.814 177.087 176.300 -0.044 0.000 1.225 197 M CA -0.015 55.281 55.300 -0.007 0.000 1.137 197 M CB 1.096 33.675 32.600 -0.036 0.000 1.576 197 M HN 0.525 nan 8.290 nan 0.000 0.461 198 G N 4.131 112.841 108.800 -0.151 0.000 2.343 198 G HA2 0.675 4.633 3.960 -0.003 0.000 0.319 198 G HA3 0.675 4.633 3.960 -0.003 0.000 0.319 198 G C -1.051 173.673 174.900 -0.293 0.000 1.126 198 G CA -0.615 44.233 45.100 -0.421 0.000 0.889 198 G HN 0.679 nan 8.290 nan 0.000 0.457 199 L N -0.448 120.584 121.223 -0.319 0.000 2.301 199 L HA 0.741 5.079 4.340 -0.003 0.000 0.249 199 L C 0.125 176.882 176.870 -0.188 0.000 1.069 199 L CA -1.615 53.107 54.840 -0.198 0.000 0.865 199 L CB 1.143 43.120 42.059 -0.135 0.000 1.467 199 L HN 0.341 nan 8.230 nan 0.000 0.419 200 R N 0.047 120.471 120.500 -0.126 0.000 2.543 200 R HA 0.194 4.532 4.340 -0.003 0.000 0.277 200 R C 0.519 176.766 176.300 -0.088 0.000 1.074 200 R CA -0.349 55.689 56.100 -0.103 0.000 1.076 200 R CB 0.744 31.000 30.300 -0.074 0.000 0.993 200 R HN 0.549 nan 8.270 nan 0.000 0.459 201 K N 1.820 122.174 120.400 -0.076 0.000 2.103 201 K HA -0.188 4.131 4.320 -0.003 0.000 0.207 201 K C 1.586 178.163 176.600 -0.039 0.000 1.048 201 K CA 1.474 57.730 56.287 -0.052 0.000 0.930 201 K CB 0.195 32.671 32.500 -0.040 0.000 0.716 201 K HN 0.533 nan 8.250 nan 0.000 0.444 202 E N 0.902 121.079 120.200 -0.039 0.000 2.070 202 E HA -0.197 4.151 4.350 -0.003 0.000 0.197 202 E C 0.184 176.766 176.600 -0.030 0.000 1.004 202 E CA 1.120 57.502 56.400 -0.031 0.000 0.805 202 E CB -0.401 29.281 29.700 -0.031 0.000 0.744 202 E HN 0.326 nan 8.360 nan 0.000 0.451 203 D N 1.353 121.730 120.400 -0.037 0.000 2.713 203 D HA 0.063 4.701 4.640 -0.003 0.000 0.229 203 D C 0.605 176.887 176.300 -0.029 0.000 1.136 203 D CA -0.045 53.935 54.000 -0.033 0.000 1.010 203 D CB -0.390 40.386 40.800 -0.039 0.000 1.084 203 D HN 0.221 nan 8.370 nan 0.000 0.495 204 N N 1.104 119.792 118.700 -0.021 0.000 2.289 204 N HA -0.168 4.570 4.740 -0.003 0.000 0.184 204 N C 1.640 177.145 175.510 -0.007 0.000 1.016 204 N CA 0.581 53.623 53.050 -0.013 0.000 0.872 204 N CB 0.405 38.886 38.487 -0.008 0.000 0.973 204 N HN 0.302 nan 8.380 nan 0.000 0.433 205 E N 0.121 120.316 120.200 -0.009 0.000 2.072 205 E HA -0.176 4.172 4.350 -0.003 0.000 0.191 205 E C 1.942 178.540 176.600 -0.004 0.000 0.985 205 E CA 0.510 56.907 56.400 -0.004 0.000 0.801 205 E CB 0.017 29.713 29.700 -0.006 0.000 0.750 205 E HN 0.224 nan 8.360 nan 0.000 0.452 206 L N 1.828 123.045 121.223 -0.011 0.000 2.013 206 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 206 L C 2.470 179.338 176.870 -0.004 0.000 1.073 206 L CA 1.954 56.787 54.840 -0.011 0.000 0.753 206 L CB -0.697 41.347 42.059 -0.025 0.000 0.890 206 L HN 0.087 nan 8.230 nan 0.000 0.432 207 R N -0.462 120.034 120.500 -0.006 0.000 2.083 207 R HA -0.193 4.145 4.340 -0.003 0.000 0.237 207 R C 2.121 178.434 176.300 0.021 0.000 1.137 207 R CA 1.918 58.021 56.100 0.005 0.000 0.951 207 R CB -0.315 29.986 30.300 0.002 0.000 0.851 207 R HN 0.526 nan 8.270 nan 0.000 0.434 208 E N -0.082 120.129 120.200 0.018 0.000 2.085 208 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 208 E C 1.929 178.547 176.600 0.030 0.000 0.994 208 E CA 1.329 57.744 56.400 0.024 0.000 0.801 208 E CB -0.109 29.600 29.700 0.017 0.000 0.743 208 E HN 0.512 nan 8.360 nan 0.000 0.453 209 A N 1.410 124.244 122.820 0.024 0.000 1.832 209 A HA -0.127 4.191 4.320 -0.003 0.000 0.214 209 A C 2.240 179.850 177.584 0.044 0.000 1.200 209 A CA 0.879 52.933 52.037 0.028 0.000 0.610 209 A CB -0.839 18.172 19.000 0.017 0.000 0.842 209 A HN 0.122 nan 8.150 nan 0.000 0.444 210 L N -0.109 121.139 121.223 0.042 0.000 2.081 210 L HA -0.281 4.057 4.340 -0.003 0.000 0.212 210 L C 2.388 179.325 176.870 0.111 0.000 1.080 210 L CA 1.510 56.389 54.840 0.064 0.000 0.754 210 L CB -0.750 41.329 42.059 0.033 0.000 0.893 210 L HN 0.407 nan 8.230 nan 0.000 0.433 211 N N 0.191 118.948 118.700 0.095 0.000 2.069 211 N HA -0.220 4.518 4.740 -0.003 0.000 0.191 211 N C 1.722 177.319 175.510 0.145 0.000 1.031 211 N CA 1.331 54.461 53.050 0.133 0.000 0.852 211 N CB -0.249 38.292 38.487 0.090 0.000 1.018 211 N HN 0.189 nan 8.380 nan 0.000 0.423 212 K N 1.112 121.564 120.400 0.086 0.000 2.009 212 K HA -0.004 4.314 4.320 -0.003 0.000 0.210 212 K C 1.805 178.437 176.600 0.054 0.000 1.049 212 K CA 1.696 58.016 56.287 0.055 0.000 0.929 212 K CB -0.831 31.691 32.500 0.036 0.000 0.714 212 K HN 0.103 nan 8.250 nan 0.000 0.440 213 A N 0.189 123.054 122.820 0.075 0.000 1.873 213 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 213 A C 2.248 179.888 177.584 0.094 0.000 1.193 213 A CA 1.826 53.909 52.037 0.076 0.000 0.629 213 A CB -1.117 17.939 19.000 0.092 0.000 0.826 213 A HN 0.508 nan 8.150 nan 0.000 0.447 214 F N 1.015 120.975 119.950 0.017 0.000 2.095 214 F HA -0.148 4.377 4.527 -0.003 0.000 0.298 214 F C 2.596 178.374 175.800 -0.036 0.000 1.104 214 F CA 1.145 59.151 58.000 0.010 0.000 1.232 214 F CB -0.779 38.232 39.000 0.020 0.000 0.987 214 F HN 0.273 nan 8.300 nan 0.000 0.475 215 A N 0.510 123.225 122.820 -0.175 0.000 1.903 215 A HA -0.318 4.000 4.320 -0.003 0.000 0.219 215 A C 2.043 179.471 177.584 -0.260 0.000 1.191 215 A CA 2.405 54.295 52.037 -0.244 0.000 0.638 215 A CB -1.159 17.801 19.000 -0.068 0.000 0.823 215 A HN 0.670 nan 8.150 nan 0.000 0.451 216 E N -0.572 119.538 120.200 -0.151 0.000 2.158 216 E HA -0.057 4.291 4.350 -0.003 0.000 0.191 216 E C 1.852 178.378 176.600 -0.123 0.000 0.982 216 E CA 1.100 57.431 56.400 -0.114 0.000 0.823 216 E CB -0.538 29.131 29.700 -0.052 0.000 0.766 216 E HN 0.614 nan 8.360 nan 0.000 0.468 217 M N 0.575 120.098 119.600 -0.128 0.000 2.195 217 M HA -0.139 4.339 4.480 -0.003 0.000 0.260 217 M C 2.340 178.563 176.300 -0.128 0.000 1.066 217 M CA 1.723 56.975 55.300 -0.081 0.000 1.089 217 M CB -0.362 32.230 32.600 -0.013 0.000 1.377 217 M HN 0.109 nan 8.290 nan 0.000 0.411 218 R N 0.208 120.500 120.500 -0.346 0.000 2.062 218 R HA 0.018 4.356 4.340 -0.003 0.000 0.229 218 R C 2.447 178.616 176.300 -0.218 0.000 1.128 218 R CA 1.429 57.299 56.100 -0.384 0.000 0.960 218 R CB -0.532 29.326 30.300 -0.737 0.000 0.855 218 R HN 0.383 nan 8.270 nan 0.000 0.432 219 A N 2.028 124.740 122.820 -0.180 0.000 1.969 219 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 219 A C 1.845 179.394 177.584 -0.059 0.000 1.169 219 A CA 1.729 53.704 52.037 -0.103 0.000 0.635 219 A CB -0.426 18.522 19.000 -0.088 0.000 0.810 219 A HN 0.448 nan 8.150 nan 0.000 0.445 220 D N -1.242 119.126 120.400 -0.054 0.000 2.312 220 D HA 0.100 4.738 4.640 -0.003 0.000 0.211 220 D C 1.308 177.605 176.300 -0.004 0.000 0.964 220 D CA 1.517 55.502 54.000 -0.025 0.000 0.877 220 D CB -0.290 40.497 40.800 -0.022 0.000 0.924 220 D HN 0.730 nan 8.370 nan 0.000 0.515 221 G N 0.057 108.859 108.800 0.004 0.000 2.176 221 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.232 221 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.232 221 G C 1.192 176.132 174.900 0.066 0.000 0.986 221 G CA 1.016 46.138 45.100 0.037 0.000 0.643 221 G HN 0.520 nan 8.290 nan 0.000 0.522 222 T N -2.380 112.214 114.554 0.067 0.000 2.951 222 T HA -0.012 4.336 4.350 -0.003 0.000 0.268 222 T C 1.863 176.652 174.700 0.148 0.000 1.073 222 T CA 1.663 63.815 62.100 0.086 0.000 1.134 222 T CB -0.177 68.735 68.868 0.073 0.000 0.884 222 T HN 0.573 nan 8.240 nan 0.000 0.479 223 Y N 2.610 122.932 120.300 0.037 0.000 2.089 223 Y HA -0.122 4.427 4.550 -0.002 0.000 0.282 223 Y C 2.366 178.369 175.900 0.171 0.000 1.139 223 Y CA 1.971 60.141 58.100 0.116 0.000 1.123 223 Y CB -0.332 38.147 38.460 0.032 0.000 0.980 223 Y HN 0.137 nan 8.280 nan 0.000 0.493 224 E N 0.341 120.709 120.200 0.280 0.000 2.118 224 E HA -0.214 4.134 4.350 -0.003 0.000 0.195 224 E C 2.047 178.693 176.600 0.077 0.000 0.992 224 E CA 1.517 58.017 56.400 0.166 0.000 0.804 224 E CB -0.265 29.524 29.700 0.149 0.000 0.741 224 E HN 0.239 nan 8.360 nan 0.000 0.458 225 K N 0.363 120.806 120.400 0.071 0.000 2.026 225 K HA -0.035 4.283 4.320 -0.003 0.000 0.208 225 K C 1.852 178.471 176.600 0.033 0.000 1.048 225 K CA 0.981 57.291 56.287 0.037 0.000 0.929 225 K CB -0.276 32.247 32.500 0.038 0.000 0.713 225 K HN 0.100 nan 8.250 nan 0.000 0.439 226 L N -0.439 120.831 121.223 0.078 0.000 2.083 226 L HA -0.134 4.204 4.340 -0.003 0.000 0.209 226 L C 2.391 179.431 176.870 0.284 0.000 1.083 226 L CA 1.255 56.188 54.840 0.155 0.000 0.752 226 L CB -0.597 41.558 42.059 0.160 0.000 0.899 226 L HN 0.226 nan 8.230 nan 0.000 0.433 227 A N 0.040 122.986 122.820 0.210 0.000 1.872 227 A HA -0.177 4.142 4.320 -0.003 0.000 0.214 227 A C 2.214 179.722 177.584 -0.126 0.000 1.187 227 A CA 1.363 53.418 52.037 0.030 0.000 0.614 227 A CB -0.316 18.651 19.000 -0.055 0.000 0.826 227 A HN 0.140 nan 8.150 nan 0.000 0.442 228 K N 0.550 120.899 120.400 -0.086 0.000 2.360 228 K HA -0.075 4.243 4.320 -0.003 0.000 0.201 228 K C 1.644 178.109 176.600 -0.224 0.000 1.046 228 K CA 1.240 57.446 56.287 -0.136 0.000 0.940 228 K CB -0.205 32.252 32.500 -0.073 0.000 0.748 228 K HN 0.595 nan 8.250 nan 0.000 0.465 229 K N -1.262 118.974 120.400 -0.274 0.000 2.280 229 K HA -0.138 4.180 4.320 -0.003 0.000 0.202 229 K C 1.142 177.260 176.600 -0.804 0.000 1.047 229 K CA 1.353 57.341 56.287 -0.499 0.000 0.942 229 K CB -0.028 32.106 32.500 -0.610 0.000 0.739 229 K HN 0.268 nan 8.250 nan 0.000 0.457 230 Y N -1.546 118.388 120.300 -0.610 0.000 2.664 230 Y HA 0.209 4.757 4.550 -0.003 0.000 0.278 230 Y C 0.307 175.560 175.900 -1.079 0.000 1.130 230 Y CA -0.621 56.837 58.100 -1.070 0.000 1.260 230 Y CB 0.736 38.069 38.460 -1.878 0.000 1.369 230 Y HN -0.195 nan 8.280 nan 0.000 0.499 231 F N 1.214 120.967 119.950 -0.327 0.000 2.520 231 F HA 0.280 4.806 4.527 -0.002 0.000 0.322 231 F C -0.071 175.447 175.800 -0.471 0.000 1.103 231 F CA -2.302 55.343 58.000 -0.591 0.000 0.926 231 F CB 1.004 39.358 39.000 -1.077 0.000 1.154 231 F HN -0.016 nan 8.300 nan 0.000 0.453 232 D N 1.535 121.872 120.400 -0.106 0.000 2.587 232 D HA 0.166 4.804 4.640 -0.003 0.000 0.233 232 D C -0.522 175.870 176.300 0.153 0.000 1.213 232 D CA 0.066 54.085 54.000 0.032 0.000 0.827 232 D CB -0.547 40.318 40.800 0.108 0.000 1.006 232 D HN 0.280 nan 8.370 nan 0.000 0.490 233 F N -2.569 117.435 119.950 0.090 0.000 2.711 233 F HA 0.388 4.913 4.527 -0.004 0.000 0.313 233 F C -0.620 175.225 175.800 0.076 0.000 1.141 233 F CA -1.590 56.450 58.000 0.066 0.000 0.941 233 F CB 0.605 39.629 39.000 0.040 0.000 1.349 233 F HN -0.337 nan 8.300 nan 0.000 0.464 234 D N 1.763 122.318 120.400 0.259 0.000 2.357 234 D HA 0.159 4.797 4.640 -0.003 0.000 0.265 234 D C 1.374 177.804 176.300 0.217 0.000 1.334 234 D CA 0.237 54.361 54.000 0.207 0.000 0.984 234 D CB 1.253 42.190 40.800 0.227 0.000 1.077 234 D HN 0.546 nan 8.370 nan 0.000 0.514 235 V N 3.299 123.227 119.914 0.023 0.000 2.913 235 V HA -0.200 3.918 4.120 -0.003 0.000 0.260 235 V C 1.993 178.248 176.094 0.268 0.000 1.098 235 V CA 0.857 63.150 62.300 -0.013 0.000 1.121 235 V CB -1.321 30.258 31.823 -0.406 0.000 0.714 235 V HN 0.506 nan 8.190 nan 0.000 0.487 236 Y N 1.847 122.332 120.300 0.309 0.000 2.206 236 Y HA 0.395 4.943 4.550 -0.003 0.000 0.292 236 Y C 1.645 177.668 175.900 0.205 0.000 1.123 236 Y CA 1.548 59.851 58.100 0.339 0.000 1.142 236 Y CB 0.126 38.781 38.460 0.325 0.000 1.006 236 Y HN 0.485 nan 8.280 nan 0.000 0.518 237 G N -1.062 107.835 108.800 0.161 0.000 2.447 237 G HA2 0.329 4.287 3.960 -0.003 0.000 0.220 237 G HA3 0.329 4.287 3.960 -0.003 0.000 0.220 237 G C -0.358 174.619 174.900 0.129 0.000 1.261 237 G CA -0.575 44.566 45.100 0.069 0.000 1.000 237 G HN 1.060 nan 8.290 nan 0.000 0.515 238 G N 0.000 108.844 108.800 0.073 0.000 5.446 238 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 238 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 238 G CA 0.000 45.153 45.100 0.087 0.000 0.502 238 G HN 0.000 nan 8.290 nan 0.000 0.925