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 3cl7_1_A DATA FIRST_RESID 3 DATA SEQUENCE VDYPRDLIGY GSNPPHPHWP GKARIALSFV LNYEEGGERN ILHGDKESEA DATA SEQUENCE FLSEMVSAQP LQGERNMSME SLYEYGSRAG VWRILKLFKA FDIPLTIFAV DATA SEQUENCE AMAAQRHPDV IRAMVAAGHE ICSHGYRWID YQYMDEAQER EHMLEAIRIL DATA SEQUENCE TELTGERPLG WYTGRTGPNT RRLVMEEGGF LYDCDTYDDD LPYWEPNNPT DATA SEQUENCE GKPHLVIPYT LDTNDMRFTQ VQGFNKGDDF FEYLKDAFDV LYAEGAEAPK DATA SEQUENCE MLSIGLHCRL IGRPARLAAL QRFIEYAKSH EQVWFTRRVD IARHWHATHP DATA SEQUENCE YT 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.142 176.094 0.080 0.000 1.182 3 V CA 0.000 62.318 62.300 0.030 0.000 1.235 3 V CB 0.000 31.845 31.823 0.036 0.000 1.184 4 D N 1.370 121.821 120.400 0.086 0.000 2.767 4 D HA 0.159 4.816 4.640 0.027 0.000 0.231 4 D C -0.784 175.601 176.300 0.141 0.000 1.105 4 D CA 0.421 54.476 54.000 0.092 0.000 1.024 4 D CB -0.192 40.642 40.800 0.056 0.000 1.123 4 D HN 0.561 nan 8.370 nan 0.000 0.470 5 Y N 2.915 123.217 120.300 0.003 0.000 2.480 5 Y HA 0.119 4.685 4.550 0.027 0.000 0.341 5 Y C -1.134 174.767 175.900 0.003 0.000 1.031 5 Y CA -2.408 55.693 58.100 0.002 0.000 1.295 5 Y CB 0.934 39.395 38.460 0.001 0.000 1.162 5 Y HN 0.126 nan 8.280 nan 0.000 0.523 6 P HA 0.009 nan 4.420 nan 0.000 0.252 6 P C -0.637 176.514 177.300 -0.247 0.000 1.265 6 P CA 0.664 63.647 63.100 -0.195 0.000 0.775 6 P CB 0.250 31.846 31.700 -0.173 0.000 1.128 7 R N 0.176 120.443 120.500 -0.389 0.000 2.711 7 R HA 0.397 4.753 4.340 0.027 0.000 0.284 7 R C -0.533 175.753 176.300 -0.024 0.000 0.968 7 R CA -0.716 55.254 56.100 -0.217 0.000 0.924 7 R CB 1.015 31.138 30.300 -0.295 0.000 1.162 7 R HN -0.206 nan 8.270 nan 0.000 0.465 8 D N 3.023 123.416 120.400 -0.012 0.000 2.485 8 D HA 0.133 4.789 4.640 0.027 0.000 0.221 8 D C 0.517 176.813 176.300 -0.006 0.000 1.112 8 D CA -0.215 53.783 54.000 -0.003 0.000 0.911 8 D CB 0.751 41.513 40.800 -0.065 0.000 1.019 8 D HN 0.463 nan 8.370 nan 0.000 0.516 9 L N 3.014 124.271 121.223 0.058 0.000 2.551 9 L HA 0.064 4.421 4.340 0.027 0.000 0.228 9 L C 1.732 178.604 176.870 0.003 0.000 1.153 9 L CA 0.507 55.376 54.840 0.049 0.000 0.851 9 L CB 0.054 42.169 42.059 0.093 0.000 0.959 9 L HN 0.484 nan 8.230 nan 0.000 0.451 10 I N -1.810 118.748 120.570 -0.020 0.000 3.039 10 I HA 0.152 4.338 4.170 0.027 0.000 0.270 10 I C 1.840 177.914 176.117 -0.072 0.000 1.150 10 I CA 0.613 61.897 61.300 -0.028 0.000 1.448 10 I CB -0.223 37.773 38.000 -0.008 0.000 1.197 10 I HN 0.289 nan 8.210 nan 0.000 0.450 11 G N 1.164 109.872 108.800 -0.154 0.000 2.622 11 G HA2 -0.383 3.594 3.960 0.027 0.000 0.307 11 G HA3 -0.383 3.594 3.960 0.027 0.000 0.307 11 G C 0.496 175.270 174.900 -0.210 0.000 1.226 11 G CA 0.888 45.798 45.100 -0.317 0.000 0.997 11 G HN 0.234 nan 8.290 nan 0.000 0.551 12 Y N 3.040 123.288 120.300 -0.086 0.000 2.583 12 Y HA 0.337 4.903 4.550 0.027 0.000 0.293 12 Y C 2.460 178.350 175.900 -0.017 0.000 1.157 12 Y CA 1.400 59.480 58.100 -0.033 0.000 1.315 12 Y CB -0.667 37.778 38.460 -0.024 0.000 1.021 12 Y HN 1.564 nan 8.280 nan 0.000 0.536 13 G N 0.470 109.333 108.800 0.104 0.000 2.594 13 G HA2 -0.388 3.589 3.960 0.027 0.000 0.297 13 G HA3 -0.388 3.589 3.960 0.027 0.000 0.297 13 G C 1.202 176.144 174.900 0.070 0.000 1.273 13 G CA 0.845 45.986 45.100 0.068 0.000 0.974 13 G HN 0.609 nan 8.290 nan 0.000 0.552 14 S N -0.165 115.563 115.700 0.047 0.000 2.650 14 S HA 0.224 4.711 4.470 0.027 0.000 0.219 14 S C 0.799 175.412 174.600 0.022 0.000 0.960 14 S CA 1.080 59.298 58.200 0.029 0.000 0.925 14 S CB 0.146 63.358 63.200 0.019 0.000 0.775 14 S HN 0.857 nan 8.310 nan 0.000 0.525 15 N N 3.090 121.812 118.700 0.036 0.000 2.918 15 N HA 0.405 5.161 4.740 0.027 0.000 0.270 15 N C -3.046 172.435 175.510 -0.048 0.000 1.536 15 N CA -1.840 51.213 53.050 0.006 0.000 0.877 15 N CB 1.072 39.573 38.487 0.024 0.000 1.190 15 N HN 0.228 nan 8.380 nan 0.000 0.492 16 P HA 0.362 nan 4.420 nan 0.000 0.279 16 P C -2.653 174.425 177.300 -0.370 0.000 1.239 16 P CA -1.059 61.824 63.100 -0.362 0.000 0.789 16 P CB 0.504 32.076 31.700 -0.214 0.000 0.933 17 P HA 0.062 nan 4.420 nan 0.000 0.274 17 P C -0.197 176.933 177.300 -0.283 0.000 1.231 17 P CA 0.087 62.972 63.100 -0.357 0.000 0.790 17 P CB 0.433 31.821 31.700 -0.520 0.000 0.951 18 H N 4.249 123.118 119.070 -0.336 0.000 2.819 18 H HA 0.096 4.669 4.556 0.028 0.000 0.303 18 H C -1.426 173.500 175.328 -0.669 0.000 1.058 18 H CA -1.735 53.998 56.048 -0.525 0.000 1.471 18 H CB 0.986 30.369 29.762 -0.632 0.000 1.480 18 H HN 0.248 nan 8.280 nan 0.000 0.517 19 P HA -0.108 nan 4.420 nan 0.000 0.223 19 P C -0.497 176.549 177.300 -0.423 0.000 1.151 19 P CA 0.776 63.464 63.100 -0.687 0.000 0.787 19 P CB 0.175 30.835 31.700 -1.732 0.000 0.788 20 H N -2.646 116.410 119.070 -0.023 0.000 2.604 20 H HA -0.148 4.424 4.556 0.028 0.000 0.321 20 H C -0.458 174.884 175.328 0.025 0.000 1.132 20 H CA -0.261 55.784 56.048 -0.006 0.000 1.129 20 H CB -2.706 26.984 29.762 -0.121 0.000 1.526 20 H HN 0.344 nan 8.280 nan 0.000 0.415 21 W N 0.589 121.929 121.300 0.066 0.000 2.209 21 W HA 0.115 4.791 4.660 0.027 0.000 0.344 21 W C -1.590 174.679 176.519 -0.416 0.000 1.285 21 W CA -2.029 55.107 57.345 -0.347 0.000 1.267 21 W CB 0.006 29.366 29.460 -0.167 0.000 1.167 21 W HN 0.126 nan 8.180 nan 0.000 0.574 22 P HA 0.003 nan 4.420 nan 0.000 0.266 22 P C 0.640 177.789 177.300 -0.253 0.000 1.193 22 P CA 1.278 64.117 63.100 -0.435 0.000 0.770 22 P CB 0.361 31.619 31.700 -0.738 0.000 0.836 23 G N 1.802 110.546 108.800 -0.094 0.000 2.198 23 G HA2 -0.354 3.622 3.960 0.027 0.000 0.260 23 G HA3 -0.354 3.622 3.960 0.027 0.000 0.260 23 G C 0.190 175.114 174.900 0.039 0.000 1.025 23 G CA 0.398 45.495 45.100 -0.004 0.000 0.769 23 G HN 0.674 nan 8.290 nan 0.000 0.507 24 K N -2.420 118.004 120.400 0.040 0.000 3.071 24 K HA -0.164 4.173 4.320 0.027 0.000 0.262 24 K C 0.887 177.565 176.600 0.130 0.000 0.977 24 K CA 0.634 56.972 56.287 0.084 0.000 0.721 24 K CB -1.992 30.544 32.500 0.060 0.000 1.293 24 K HN 1.863 nan 8.250 nan 0.000 0.475 25 A N 0.926 123.856 122.820 0.183 0.000 2.477 25 A HA 0.137 4.474 4.320 0.027 0.000 0.246 25 A C 1.140 178.888 177.584 0.274 0.000 1.078 25 A CA -0.143 52.039 52.037 0.240 0.000 0.770 25 A CB 0.298 19.459 19.000 0.269 0.000 1.011 25 A HN 0.468 nan 8.150 nan 0.000 0.494 26 R N 0.782 121.362 120.500 0.135 0.000 2.275 26 R HA 0.315 4.672 4.340 0.027 0.000 0.199 26 R C 0.115 176.453 176.300 0.063 0.000 0.989 26 R CA 0.668 56.753 56.100 -0.025 0.000 1.016 26 R CB 0.048 30.096 30.300 -0.420 0.000 0.918 26 R HN 0.753 nan 8.270 nan 0.000 0.473 27 I N -0.891 119.771 120.570 0.152 0.000 2.842 27 I HA 0.386 4.572 4.170 0.027 0.000 0.297 27 I C -1.831 174.180 176.117 -0.177 0.000 1.380 27 I CA -0.981 60.341 61.300 0.038 0.000 1.018 27 I CB 2.058 39.954 38.000 -0.173 0.000 1.311 27 I HN -0.125 nan 8.210 nan 0.000 0.439 28 A N 7.591 130.144 122.820 -0.444 0.000 2.303 28 A HA 0.755 5.092 4.320 0.027 0.000 0.320 28 A C -1.390 175.913 177.584 -0.469 0.000 1.192 28 A CA -0.527 51.075 52.037 -0.725 0.000 0.821 28 A CB 0.913 18.998 19.000 -1.525 0.000 1.188 28 A HN 0.623 nan 8.150 nan 0.000 0.492 29 L N 2.282 123.249 121.223 -0.427 0.000 2.287 29 L HA 0.453 4.810 4.340 0.027 0.000 0.287 29 L C 0.431 177.124 176.870 -0.294 0.000 1.022 29 L CA -0.395 54.253 54.840 -0.320 0.000 0.814 29 L CB 1.885 43.817 42.059 -0.212 0.000 1.217 29 L HN 0.675 nan 8.230 nan 0.000 0.420 30 S N 4.090 119.602 115.700 -0.315 0.000 2.488 30 S HA 0.482 4.968 4.470 0.027 0.000 0.310 30 S C -0.515 173.945 174.600 -0.235 0.000 1.093 30 S CA -0.577 57.477 58.200 -0.243 0.000 1.129 30 S CB -0.121 62.930 63.200 -0.248 0.000 0.989 30 S HN 0.290 nan 8.310 nan 0.000 0.479 31 F N 3.656 123.587 119.950 -0.032 0.000 2.456 31 F HA 0.417 4.959 4.527 0.025 0.000 0.358 31 F C 0.403 176.057 175.800 -0.242 0.000 1.095 31 F CA -0.290 57.695 58.000 -0.025 0.000 1.216 31 F CB 1.071 40.165 39.000 0.156 0.000 1.125 31 F HN 0.169 nan 8.300 nan 0.000 0.549 32 V N 5.179 125.025 119.914 -0.114 0.000 2.540 32 V HA 0.402 4.538 4.120 0.027 0.000 0.302 32 V C -0.991 174.895 176.094 -0.346 0.000 1.035 32 V CA -0.826 61.237 62.300 -0.395 0.000 0.873 32 V CB 2.002 33.400 31.823 -0.709 0.000 0.992 32 V HN 0.474 nan 8.190 nan 0.000 0.428 33 L N 5.605 126.584 121.223 -0.407 0.000 2.316 33 L HA 0.545 4.901 4.340 0.027 0.000 0.280 33 L C 0.050 176.773 176.870 -0.246 0.000 1.006 33 L CA -0.021 54.637 54.840 -0.303 0.000 0.836 33 L CB 1.199 43.065 42.059 -0.323 0.000 1.221 33 L HN 0.590 nan 8.230 nan 0.000 0.418 34 N N 4.077 122.620 118.700 -0.262 0.000 2.513 34 N HA 0.053 4.809 4.740 0.027 0.000 0.268 34 N C -1.405 174.095 175.510 -0.017 0.000 1.180 34 N CA 0.093 53.067 53.050 -0.126 0.000 0.948 34 N CB 0.908 39.211 38.487 -0.307 0.000 1.083 34 N HN 0.554 nan 8.380 nan 0.000 0.455 35 Y N 1.329 121.606 120.300 -0.037 0.000 2.526 35 Y HA 0.203 4.769 4.550 0.027 0.000 0.328 35 Y C 0.233 176.086 175.900 -0.078 0.000 0.995 35 Y CA -0.303 57.745 58.100 -0.085 0.000 1.304 35 Y CB 0.621 39.023 38.460 -0.097 0.000 1.096 35 Y HN 0.571 nan 8.280 nan 0.000 0.499 36 E N 1.803 121.677 120.200 -0.543 0.000 2.485 36 E HA 0.068 4.434 4.350 0.027 0.000 0.213 36 E C -0.460 175.906 176.600 -0.390 0.000 0.923 36 E CA -0.040 56.070 56.400 -0.484 0.000 1.054 36 E CB 0.627 29.823 29.700 -0.840 0.000 1.077 36 E HN 0.530 nan 8.360 nan 0.000 0.509 37 E N 0.594 120.456 120.200 -0.562 0.000 2.328 37 E HA 0.270 4.637 4.350 0.027 0.000 0.265 37 E C 0.786 177.285 176.600 -0.168 0.000 1.057 37 E CA 1.001 57.254 56.400 -0.245 0.000 0.916 37 E CB 0.655 30.187 29.700 -0.280 0.000 0.993 37 E HN 0.330 nan 8.360 nan 0.000 0.446 38 G N 2.132 110.953 108.800 0.034 0.000 2.201 38 G HA2 -0.203 3.773 3.960 0.027 0.000 0.212 38 G HA3 -0.203 3.773 3.960 0.027 0.000 0.212 38 G C 0.854 175.743 174.900 -0.017 0.000 0.994 38 G CA -0.095 45.037 45.100 0.052 0.000 0.644 38 G HN 0.739 nan 8.290 nan 0.000 0.508 39 G N 0.303 109.113 108.800 0.016 0.000 3.228 39 G HA2 0.449 4.425 3.960 0.027 0.000 0.245 39 G HA3 0.449 4.425 3.960 0.027 0.000 0.245 39 G C 0.635 175.650 174.900 0.192 0.000 1.051 39 G CA 0.992 46.082 45.100 -0.017 0.000 0.809 39 G HN 0.778 nan 8.290 nan 0.000 0.531 40 E N 0.990 121.358 120.200 0.279 0.000 2.421 40 E HA 0.177 4.543 4.350 0.027 0.000 0.253 40 E C -0.456 176.248 176.600 0.173 0.000 1.277 40 E CA -0.518 56.077 56.400 0.326 0.000 0.968 40 E CB 0.745 30.526 29.700 0.135 0.000 1.040 40 E HN 0.001 nan 8.360 nan 0.000 0.512 41 R N 0.769 121.305 120.500 0.061 0.000 2.538 41 R HA 0.120 4.476 4.340 0.027 0.000 0.282 41 R C 0.109 176.283 176.300 -0.209 0.000 1.009 41 R CA 0.469 56.534 56.100 -0.058 0.000 1.063 41 R CB 0.061 30.318 30.300 -0.072 0.000 0.945 41 R HN 0.491 nan 8.270 nan 0.000 0.414 42 N N 2.218 120.749 118.700 -0.282 0.000 2.846 42 N HA 0.014 4.770 4.740 0.027 0.000 0.248 42 N C 0.610 175.963 175.510 -0.262 0.000 1.097 42 N CA -0.419 52.386 53.050 -0.408 0.000 1.013 42 N CB 1.100 39.035 38.487 -0.919 0.000 1.686 42 N HN 0.549 nan 8.380 nan 0.000 0.520 43 I N 0.489 120.962 120.570 -0.162 0.000 2.335 43 I HA -0.161 4.026 4.170 0.027 0.000 0.251 43 I C 1.595 177.677 176.117 -0.058 0.000 1.129 43 I CA 0.981 62.231 61.300 -0.084 0.000 1.402 43 I CB -0.127 37.839 38.000 -0.057 0.000 1.069 43 I HN 0.424 nan 8.210 nan 0.000 0.424 44 L N 0.832 121.997 121.223 -0.096 0.000 2.189 44 L HA -0.211 4.146 4.340 0.027 0.000 0.214 44 L C 2.108 179.065 176.870 0.145 0.000 1.097 44 L CA 1.652 56.494 54.840 0.005 0.000 0.764 44 L CB -1.094 40.968 42.059 0.006 0.000 0.900 44 L HN 0.445 nan 8.230 nan 0.000 0.436 45 H N -1.165 117.899 119.070 -0.010 0.000 2.551 45 H HA 0.178 4.751 4.556 0.027 0.000 0.271 45 H C 1.507 176.837 175.328 0.004 0.000 0.984 45 H CA 0.163 56.206 56.048 -0.010 0.000 1.164 45 H CB 0.503 30.246 29.762 -0.033 0.000 1.437 45 H HN 0.439 nan 8.280 nan 0.000 0.550 46 G N 1.226 110.090 108.800 0.107 0.000 2.157 46 G HA2 -0.227 3.749 3.960 0.027 0.000 0.239 46 G HA3 -0.227 3.749 3.960 0.027 0.000 0.239 46 G C -0.272 174.655 174.900 0.045 0.000 0.982 46 G CA -0.034 45.109 45.100 0.071 0.000 0.650 46 G HN 0.330 nan 8.290 nan 0.000 0.527 47 D N 0.066 120.479 120.400 0.021 0.000 2.354 47 D HA 0.314 4.971 4.640 0.027 0.000 0.247 47 D C 1.585 177.867 176.300 -0.030 0.000 1.138 47 D CA 0.256 54.249 54.000 -0.012 0.000 0.958 47 D CB 0.757 41.534 40.800 -0.037 0.000 1.144 47 D HN 0.479 nan 8.370 nan 0.000 0.458 48 K N -0.358 120.019 120.400 -0.038 0.000 2.459 48 K HA -0.011 4.325 4.320 0.027 0.000 0.193 48 K C 0.238 176.809 176.600 -0.049 0.000 1.030 48 K CA 0.476 56.739 56.287 -0.040 0.000 1.026 48 K CB 0.341 32.816 32.500 -0.043 0.000 0.809 48 K HN 0.585 nan 8.250 nan 0.000 0.504 49 E N 0.333 120.496 120.200 -0.060 0.000 2.423 49 E HA 0.174 4.541 4.350 0.027 0.000 0.280 49 E C -1.269 175.282 176.600 -0.081 0.000 1.030 49 E CA -1.069 55.292 56.400 -0.064 0.000 0.812 49 E CB 1.035 30.698 29.700 -0.062 0.000 1.313 49 E HN 0.102 nan 8.360 nan 0.000 0.456 50 S N 0.317 115.970 115.700 -0.077 0.000 2.624 50 S HA 0.261 4.747 4.470 0.027 0.000 0.263 50 S C 0.223 174.774 174.600 -0.082 0.000 1.287 50 S CA -0.689 57.455 58.200 -0.093 0.000 0.990 50 S CB 1.096 64.249 63.200 -0.078 0.000 0.950 50 S HN 0.602 nan 8.310 nan 0.000 0.561 51 E N -0.241 119.896 120.200 -0.104 0.000 2.354 51 E HA 0.539 4.905 4.350 0.027 0.000 0.269 51 E C 0.213 176.815 176.600 0.004 0.000 1.036 51 E CA 0.184 56.544 56.400 -0.066 0.000 0.876 51 E CB 1.043 30.630 29.700 -0.189 0.000 1.009 51 E HN 0.760 nan 8.360 nan 0.000 0.416 52 A N 4.555 127.426 122.820 0.085 0.000 2.474 52 A HA 0.175 4.511 4.320 0.027 0.000 0.221 52 A C -0.259 177.485 177.584 0.266 0.000 1.298 52 A CA -0.366 51.749 52.037 0.129 0.000 1.008 52 A CB 0.125 19.167 19.000 0.070 0.000 1.217 52 A HN 0.496 nan 8.150 nan 0.000 0.553 53 F N 1.585 121.622 119.950 0.145 0.000 2.412 53 F HA 0.520 5.064 4.527 0.028 0.000 0.348 53 F C 0.592 176.608 175.800 0.361 0.000 1.102 53 F CA -1.141 56.981 58.000 0.204 0.000 1.196 53 F CB 0.210 39.287 39.000 0.128 0.000 1.144 53 F HN 0.168 nan 8.300 nan 0.000 0.541 54 L N 4.657 125.872 121.223 -0.013 0.000 3.634 54 L HA -0.257 4.100 4.340 0.027 0.000 0.647 54 L C -0.307 176.538 176.870 -0.041 0.000 1.199 54 L CA 0.685 55.405 54.840 -0.200 0.000 1.027 54 L CB -2.066 39.709 42.059 -0.474 0.000 1.511 54 L HN 0.755 nan 8.230 nan 0.000 0.855 55 S N -2.218 113.492 115.700 0.017 0.000 2.688 55 S HA 0.569 5.056 4.470 0.027 0.000 0.275 55 S C 0.681 175.276 174.600 -0.007 0.000 1.175 55 S CA -0.926 57.281 58.200 0.012 0.000 0.818 55 S CB 1.852 65.143 63.200 0.151 0.000 1.157 55 S HN 0.218 nan 8.310 nan 0.000 0.482 56 E N 0.417 120.604 120.200 -0.023 0.000 2.265 56 E HA -0.022 4.344 4.350 0.027 0.000 0.196 56 E C 0.334 176.933 176.600 -0.001 0.000 0.996 56 E CA 0.984 57.367 56.400 -0.028 0.000 0.832 56 E CB -0.468 29.201 29.700 -0.052 0.000 0.756 56 E HN 0.625 nan 8.360 nan 0.000 0.491 57 M N 1.994 121.607 119.600 0.023 0.000 3.436 57 M HA 0.001 4.497 4.480 0.027 0.000 0.240 57 M C 1.383 177.705 176.300 0.037 0.000 1.469 57 M CA -0.287 55.031 55.300 0.030 0.000 1.622 57 M CB 0.238 32.863 32.600 0.042 0.000 1.098 57 M HN -0.127 nan 8.290 nan 0.000 0.568 58 V N -1.999 117.929 119.914 0.023 0.000 2.469 58 V HA -0.180 3.956 4.120 0.027 0.000 0.251 58 V C 1.436 177.549 176.094 0.032 0.000 1.064 58 V CA 1.788 64.103 62.300 0.025 0.000 1.066 58 V CB -0.577 31.252 31.823 0.010 0.000 0.667 58 V HN 0.707 nan 8.190 nan 0.000 0.461 59 S N 0.435 116.150 115.700 0.025 0.000 2.575 59 S HA 0.674 5.161 4.470 0.027 0.000 0.237 59 S C 0.913 175.528 174.600 0.026 0.000 0.975 59 S CA 0.121 58.335 58.200 0.023 0.000 0.960 59 S CB -0.028 63.179 63.200 0.012 0.000 0.822 59 S HN 0.881 nan 8.310 nan 0.000 0.472 60 A N 1.770 124.613 122.820 0.038 0.000 2.520 60 A HA 0.379 4.716 4.320 0.027 0.000 0.235 60 A C 0.358 177.961 177.584 0.031 0.000 1.065 60 A CA 0.241 52.300 52.037 0.036 0.000 0.764 60 A CB 0.261 19.293 19.000 0.053 0.000 1.002 60 A HN 0.255 nan 8.150 nan 0.000 0.502 61 Q N 0.628 120.436 119.800 0.015 0.000 2.387 61 Q HA 0.517 4.873 4.340 0.027 0.000 0.273 61 Q C -2.619 173.378 176.000 -0.005 0.000 1.089 61 Q CA -2.081 53.723 55.803 0.002 0.000 0.824 61 Q CB 1.162 29.895 28.738 -0.008 0.000 1.367 61 Q HN 0.494 nan 8.270 nan 0.000 0.443 62 P HA 0.160 nan 4.420 nan 0.000 0.268 62 P C -0.645 176.636 177.300 -0.032 0.000 1.205 62 P CA 0.053 63.135 63.100 -0.030 0.000 0.771 62 P CB 0.458 32.131 31.700 -0.045 0.000 0.858 63 L N 3.183 124.384 121.223 -0.036 0.000 2.280 63 L HA 0.268 4.625 4.340 0.027 0.000 0.287 63 L C 0.595 177.441 176.870 -0.040 0.000 1.023 63 L CA -0.912 53.908 54.840 -0.034 0.000 0.819 63 L CB 1.060 43.101 42.059 -0.030 0.000 1.212 63 L HN 0.233 nan 8.230 nan 0.000 0.420 64 Q N 2.209 121.987 119.800 -0.037 0.000 2.313 64 Q HA 0.152 4.509 4.340 0.027 0.000 0.266 64 Q C 1.197 177.176 176.000 -0.035 0.000 0.989 64 Q CA 0.515 56.295 55.803 -0.039 0.000 0.890 64 Q CB 1.143 29.858 28.738 -0.037 0.000 1.200 64 Q HN 0.908 nan 8.270 nan 0.000 0.396 65 G N 2.404 111.182 108.800 -0.036 0.000 2.212 65 G HA2 -0.257 3.719 3.960 0.027 0.000 0.267 65 G HA3 -0.257 3.719 3.960 0.027 0.000 0.267 65 G C 0.015 174.896 174.900 -0.032 0.000 1.002 65 G CA 0.583 45.664 45.100 -0.031 0.000 0.729 65 G HN 0.516 nan 8.290 nan 0.000 0.517 66 E N -0.806 119.371 120.200 -0.037 0.000 2.299 66 E HA 0.527 4.893 4.350 0.027 0.000 0.265 66 E C 0.213 176.785 176.600 -0.047 0.000 0.911 66 E CA -0.953 55.425 56.400 -0.036 0.000 0.789 66 E CB 1.335 31.017 29.700 -0.030 0.000 1.246 66 E HN 0.335 nan 8.360 nan 0.000 0.427 67 R N 1.385 121.859 120.500 -0.043 0.000 2.312 67 R HA 0.283 4.640 4.340 0.027 0.000 0.311 67 R C -0.001 176.276 176.300 -0.039 0.000 1.004 67 R CA -0.588 55.481 56.100 -0.051 0.000 0.902 67 R CB 0.813 31.087 30.300 -0.044 0.000 1.073 67 R HN 0.230 nan 8.270 nan 0.000 0.457 68 N N 4.461 123.134 118.700 -0.045 0.000 2.527 68 N HA 0.051 4.807 4.740 0.027 0.000 0.236 68 N C 0.757 176.256 175.510 -0.019 0.000 0.999 68 N CA -0.225 52.808 53.050 -0.028 0.000 0.935 68 N CB 0.913 39.383 38.487 -0.028 0.000 1.132 68 N HN 0.523 nan 8.380 nan 0.000 0.511 69 M N 1.309 120.904 119.600 -0.008 0.000 2.086 69 M HA -0.143 4.353 4.480 0.027 0.000 0.261 69 M C 2.071 178.382 176.300 0.018 0.000 1.067 69 M CA 1.190 56.492 55.300 0.003 0.000 1.116 69 M CB -1.574 31.029 32.600 0.006 0.000 1.348 69 M HN 0.621 nan 8.290 nan 0.000 0.407 70 S N 0.489 116.201 115.700 0.020 0.000 2.370 70 S HA -0.201 4.285 4.470 0.027 0.000 0.226 70 S C 2.001 176.634 174.600 0.055 0.000 1.033 70 S CA 1.651 59.871 58.200 0.033 0.000 1.011 70 S CB -0.704 62.511 63.200 0.025 0.000 0.852 70 S HN 0.376 nan 8.310 nan 0.000 0.457 71 M N 2.279 121.907 119.600 0.048 0.000 2.108 71 M HA -0.076 4.420 4.480 0.027 0.000 0.261 71 M C 1.993 178.350 176.300 0.093 0.000 1.066 71 M CA 1.726 57.071 55.300 0.075 0.000 1.107 71 M CB -0.823 31.786 32.600 0.015 0.000 1.356 71 M HN 0.417 nan 8.290 nan 0.000 0.406 72 E N -1.241 118.977 120.200 0.029 0.000 2.058 72 E HA -0.208 4.159 4.350 0.027 0.000 0.194 72 E C 2.109 178.782 176.600 0.122 0.000 0.997 72 E CA 1.595 58.019 56.400 0.039 0.000 0.801 72 E CB -0.395 29.308 29.700 0.005 0.000 0.746 72 E HN 0.561 nan 8.360 nan 0.000 0.450 73 S N 0.439 116.200 115.700 0.102 0.000 2.382 73 S HA -0.089 4.397 4.470 0.027 0.000 0.228 73 S C 1.991 176.679 174.600 0.145 0.000 1.027 73 S CA 0.654 58.920 58.200 0.110 0.000 0.991 73 S CB -0.106 63.141 63.200 0.077 0.000 0.823 73 S HN 0.148 nan 8.310 nan 0.000 0.469 74 L N -0.334 120.979 121.223 0.151 0.000 2.083 74 L HA -0.087 4.270 4.340 0.027 0.000 0.209 74 L C 2.213 179.175 176.870 0.153 0.000 1.083 74 L CA 1.277 56.198 54.840 0.134 0.000 0.752 74 L CB -0.563 41.564 42.059 0.114 0.000 0.899 74 L HN 0.349 nan 8.230 nan 0.000 0.433 75 Y N 0.511 120.834 120.300 0.037 0.000 2.200 75 Y HA -0.229 4.339 4.550 0.028 0.000 0.290 75 Y C 2.549 178.467 175.900 0.029 0.000 1.137 75 Y CA 1.277 59.385 58.100 0.013 0.000 1.163 75 Y CB -0.305 38.154 38.460 -0.003 0.000 0.988 75 Y HN 0.206 nan 8.280 nan 0.000 0.518 76 E N -1.380 118.936 120.200 0.192 0.000 2.153 76 E HA -0.275 4.091 4.350 0.027 0.000 0.194 76 E C 1.733 178.401 176.600 0.115 0.000 0.988 76 E CA 1.200 57.678 56.400 0.131 0.000 0.811 76 E CB -0.419 29.352 29.700 0.117 0.000 0.746 76 E HN 0.540 nan 8.360 nan 0.000 0.466 77 Y N 1.082 121.401 120.300 0.031 0.000 2.151 77 Y HA -0.236 4.330 4.550 0.028 0.000 0.284 77 Y C 2.306 178.207 175.900 0.001 0.000 1.166 77 Y CA 1.835 59.944 58.100 0.016 0.000 1.163 77 Y CB -0.566 37.887 38.460 -0.012 0.000 0.974 77 Y HN 0.024 nan 8.280 nan 0.000 0.511 78 G N -1.213 107.610 108.800 0.039 0.000 2.421 78 G HA2 -0.290 3.687 3.960 0.027 0.000 0.216 78 G HA3 -0.290 3.687 3.960 0.027 0.000 0.216 78 G C 1.773 176.634 174.900 -0.065 0.000 1.171 78 G CA 1.340 46.406 45.100 -0.057 0.000 0.775 78 G HN 0.518 nan 8.290 nan 0.000 0.543 79 S N -0.036 115.662 115.700 -0.003 0.000 2.439 79 S HA 0.126 4.612 4.470 0.027 0.000 0.224 79 S C 2.194 176.887 174.600 0.156 0.000 1.029 79 S CA 0.441 58.721 58.200 0.134 0.000 0.946 79 S CB -0.049 63.276 63.200 0.209 0.000 0.797 79 S HN 0.397 nan 8.310 nan 0.000 0.504 80 R N 1.214 121.765 120.500 0.085 0.000 2.062 80 R HA 0.291 4.647 4.340 0.027 0.000 0.226 80 R C 2.342 178.726 176.300 0.140 0.000 1.125 80 R CA 1.341 57.521 56.100 0.132 0.000 0.966 80 R CB -0.282 30.047 30.300 0.049 0.000 0.861 80 R HN 0.536 nan 8.270 nan 0.000 0.433 81 A N -0.547 122.187 122.820 -0.144 0.000 1.975 81 A HA 0.249 4.585 4.320 0.027 0.000 0.197 81 A C 2.117 179.571 177.584 -0.217 0.000 1.537 81 A CA 0.495 52.402 52.037 -0.217 0.000 0.972 81 A CB -0.484 18.174 19.000 -0.571 0.000 1.019 81 A HN 0.339 nan 8.150 nan 0.000 0.488 82 G N -0.125 108.450 108.800 -0.375 0.000 2.421 82 G HA2 -0.120 3.857 3.960 0.027 0.000 0.216 82 G HA3 -0.120 3.857 3.960 0.027 0.000 0.216 82 G C 1.608 176.467 174.900 -0.069 0.000 1.171 82 G CA 1.438 46.462 45.100 -0.126 0.000 0.775 82 G HN 0.591 nan 8.290 nan 0.000 0.543 83 V N 0.058 119.873 119.914 -0.164 0.000 2.287 83 V HA -0.172 3.965 4.120 0.027 0.000 0.248 83 V C 2.443 178.377 176.094 -0.268 0.000 1.053 83 V CA 2.327 64.462 62.300 -0.275 0.000 1.027 83 V CB -0.429 31.122 31.823 -0.453 0.000 0.646 83 V HN 0.629 nan 8.190 nan 0.000 0.447 84 W N 0.175 121.469 121.300 -0.011 0.000 2.381 84 W HA -0.086 4.590 4.660 0.027 0.000 0.301 84 W C 2.725 179.252 176.519 0.014 0.000 1.205 84 W CA 1.465 58.806 57.345 -0.006 0.000 1.285 84 W CB -0.481 28.969 29.460 -0.016 0.000 1.133 84 W HN 0.121 nan 8.180 nan 0.000 0.521 85 R N 0.975 121.602 120.500 0.211 0.000 2.096 85 R HA -0.152 4.205 4.340 0.027 0.000 0.235 85 R C 1.837 178.215 176.300 0.130 0.000 1.127 85 R CA 1.844 58.030 56.100 0.143 0.000 0.968 85 R CB -0.571 29.793 30.300 0.107 0.000 0.861 85 R HN 0.225 nan 8.270 nan 0.000 0.440 86 I N 0.755 121.400 120.570 0.125 0.000 2.252 86 I HA -0.269 3.917 4.170 0.027 0.000 0.245 86 I C 2.217 178.494 176.117 0.267 0.000 1.102 86 I CA 1.032 62.444 61.300 0.186 0.000 1.385 86 I CB -0.211 37.881 38.000 0.154 0.000 1.064 86 I HN 0.207 nan 8.210 nan 0.000 0.414 87 L N 0.587 121.910 121.223 0.167 0.000 2.083 87 L HA -0.197 4.159 4.340 0.027 0.000 0.209 87 L C 2.561 179.568 176.870 0.228 0.000 1.083 87 L CA 1.422 56.374 54.840 0.186 0.000 0.752 87 L CB -0.498 41.630 42.059 0.116 0.000 0.899 87 L HN 0.201 nan 8.230 nan 0.000 0.433 88 K N -0.255 120.257 120.400 0.186 0.000 2.147 88 K HA -0.196 4.140 4.320 0.027 0.000 0.205 88 K C 2.014 178.674 176.600 0.100 0.000 1.049 88 K CA 1.097 57.464 56.287 0.132 0.000 0.936 88 K CB -0.213 32.350 32.500 0.105 0.000 0.722 88 K HN 0.128 nan 8.250 nan 0.000 0.446 89 L N 0.348 121.633 121.223 0.104 0.000 2.027 89 L HA -0.072 4.284 4.340 0.027 0.000 0.206 89 L C 1.902 178.761 176.870 -0.018 0.000 1.074 89 L CA 1.588 56.441 54.840 0.021 0.000 0.745 89 L CB -0.441 41.576 42.059 -0.071 0.000 0.898 89 L HN -0.020 nan 8.230 nan 0.000 0.433 90 F N 0.370 120.339 119.950 0.032 0.000 2.171 90 F HA -0.175 4.369 4.527 0.029 0.000 0.300 90 F C 2.592 178.419 175.800 0.046 0.000 1.090 90 F CA 1.884 59.884 58.000 -0.000 0.000 1.293 90 F CB -0.515 38.450 39.000 -0.059 0.000 1.013 90 F HN 0.105 nan 8.300 nan 0.000 0.486 91 K N 0.626 121.155 120.400 0.215 0.000 2.097 91 K HA -0.146 4.190 4.320 0.027 0.000 0.206 91 K C 2.196 178.796 176.600 0.000 0.000 1.049 91 K CA 1.145 57.497 56.287 0.109 0.000 0.933 91 K CB -0.264 32.290 32.500 0.090 0.000 0.717 91 K HN 0.214 nan 8.250 nan 0.000 0.442 92 A N 0.053 122.842 122.820 -0.052 0.000 2.015 92 A HA -0.072 4.264 4.320 0.027 0.000 0.219 92 A C 1.376 178.686 177.584 -0.458 0.000 1.163 92 A CA 1.014 52.899 52.037 -0.254 0.000 0.646 92 A CB -0.357 18.452 19.000 -0.318 0.000 0.806 92 A HN 0.363 nan 8.150 nan 0.000 0.448 93 F N -1.060 118.792 119.950 -0.162 0.000 2.664 93 F HA 0.204 4.748 4.527 0.029 0.000 0.303 93 F C 0.601 176.277 175.800 -0.207 0.000 1.092 93 F CA 0.084 57.951 58.000 -0.221 0.000 1.305 93 F CB 0.262 39.060 39.000 -0.336 0.000 1.054 93 F HN 0.258 nan 8.300 nan 0.000 0.565 94 D N 1.893 122.285 120.400 -0.013 0.000 2.772 94 D HA -0.211 4.446 4.640 0.027 0.000 0.233 94 D C -0.326 175.977 176.300 0.004 0.000 1.143 94 D CA 0.520 54.518 54.000 -0.003 0.000 0.700 94 D CB -1.009 39.776 40.800 -0.025 0.000 1.076 94 D HN 0.366 nan 8.370 nan 0.000 0.430 95 I N -1.900 118.697 120.570 0.044 0.000 2.336 95 I HA 0.566 4.752 4.170 0.027 0.000 0.292 95 I C -2.180 174.071 176.117 0.223 0.000 0.991 95 I CA -2.004 59.340 61.300 0.073 0.000 1.227 95 I CB 1.486 39.467 38.000 -0.032 0.000 1.366 95 I HN -0.175 nan 8.210 nan 0.000 0.466 96 P HA 0.437 nan 4.420 nan 0.000 0.277 96 P C -0.943 176.403 177.300 0.077 0.000 1.240 96 P CA -0.397 62.831 63.100 0.214 0.000 0.798 96 P CB 1.942 33.721 31.700 0.133 0.000 0.979 97 L N 0.989 122.202 121.223 -0.017 0.000 2.330 97 L HA 0.453 4.809 4.340 0.027 0.000 0.271 97 L C 0.554 177.326 176.870 -0.164 0.000 1.013 97 L CA -0.572 54.049 54.840 -0.364 0.000 0.816 97 L CB 1.888 43.386 42.059 -0.936 0.000 1.287 97 L HN 0.263 nan 8.230 nan 0.000 0.435 98 T N 3.305 117.743 114.554 -0.194 0.000 2.749 98 T HA 0.453 4.820 4.350 0.027 0.000 0.287 98 T C -0.088 174.499 174.700 -0.188 0.000 0.970 98 T CA -0.351 61.679 62.100 -0.117 0.000 0.980 98 T CB 0.676 69.497 68.868 -0.079 0.000 0.924 98 T HN 0.137 nan 8.240 nan 0.000 0.456 99 I N 4.088 124.622 120.570 -0.061 0.000 2.312 99 I HA 0.249 4.436 4.170 0.027 0.000 0.291 99 I C -0.238 175.976 176.117 0.161 0.000 1.031 99 I CA -0.837 60.433 61.300 -0.050 0.000 1.293 99 I CB 0.399 38.371 38.000 -0.046 0.000 1.403 99 I HN 0.529 nan 8.210 nan 0.000 0.484 100 F N 5.451 125.323 119.950 -0.130 0.000 2.515 100 F HA 0.358 4.902 4.527 0.029 0.000 0.353 100 F C 0.873 176.717 175.800 0.073 0.000 1.213 100 F CA -1.179 56.745 58.000 -0.125 0.000 1.194 100 F CB 0.016 38.795 39.000 -0.369 0.000 1.488 100 F HN 0.445 nan 8.300 nan 0.000 0.619 101 A N 3.543 126.498 122.820 0.225 0.000 2.260 101 A HA 0.609 4.946 4.320 0.027 0.000 0.308 101 A C -0.348 177.322 177.584 0.144 0.000 1.254 101 A CA -0.537 51.619 52.037 0.197 0.000 0.874 101 A CB 0.395 19.468 19.000 0.120 0.000 1.153 101 A HN 0.296 nan 8.150 nan 0.000 0.527 102 V N 3.143 123.130 119.914 0.120 0.000 2.530 102 V HA 0.269 4.406 4.120 0.027 0.000 0.282 102 V C 1.588 177.717 176.094 0.058 0.000 1.048 102 V CA 0.586 62.893 62.300 0.012 0.000 0.997 102 V CB 0.821 32.599 31.823 -0.075 0.000 0.987 102 V HN 1.102 nan 8.190 nan 0.000 0.477 103 A N 5.010 127.868 122.820 0.064 0.000 1.877 103 A HA -0.192 4.145 4.320 0.027 0.000 0.216 103 A C 2.033 179.673 177.584 0.094 0.000 1.186 103 A CA 2.129 54.240 52.037 0.124 0.000 0.620 103 A CB -0.460 18.681 19.000 0.235 0.000 0.822 103 A HN 0.882 nan 8.150 nan 0.000 0.443 104 M N -0.286 119.300 119.600 -0.024 0.000 2.159 104 M HA -0.139 4.358 4.480 0.027 0.000 0.263 104 M C 2.197 178.472 176.300 -0.042 0.000 1.063 104 M CA 1.725 56.962 55.300 -0.105 0.000 1.110 104 M CB -0.252 32.128 32.600 -0.367 0.000 1.374 104 M HN 0.413 nan 8.290 nan 0.000 0.411 105 A N 0.320 123.137 122.820 -0.005 0.000 1.902 105 A HA -0.054 4.282 4.320 0.027 0.000 0.217 105 A C 2.306 180.052 177.584 0.270 0.000 1.181 105 A CA 1.897 53.982 52.037 0.081 0.000 0.623 105 A CB -1.143 17.846 19.000 -0.018 0.000 0.818 105 A HN 0.674 nan 8.150 nan 0.000 0.443 106 A N -0.910 122.049 122.820 0.231 0.000 1.930 106 A HA -0.184 4.152 4.320 0.027 0.000 0.217 106 A C 2.102 179.762 177.584 0.128 0.000 1.175 106 A CA 1.536 53.673 52.037 0.167 0.000 0.627 106 A CB -0.536 18.522 19.000 0.097 0.000 0.815 106 A HN 0.641 nan 8.150 nan 0.000 0.443 107 Q N -0.696 119.169 119.800 0.108 0.000 2.135 107 Q HA -0.148 4.208 4.340 0.027 0.000 0.204 107 Q C 2.166 178.221 176.000 0.093 0.000 0.981 107 Q CA 1.366 57.222 55.803 0.089 0.000 0.856 107 Q CB -0.140 28.644 28.738 0.077 0.000 0.902 107 Q HN 0.610 nan 8.270 nan 0.000 0.425 108 R N -0.900 119.663 120.500 0.105 0.000 2.236 108 R HA 0.011 4.368 4.340 0.027 0.000 0.208 108 R C 0.429 176.825 176.300 0.159 0.000 1.036 108 R CA 0.628 56.788 56.100 0.100 0.000 1.001 108 R CB 0.169 30.511 30.300 0.071 0.000 0.896 108 R HN 0.268 nan 8.270 nan 0.000 0.464 109 H N 0.632 119.765 119.070 0.106 0.000 2.439 109 H HA 0.168 4.741 4.556 0.027 0.000 0.228 109 H C -1.820 173.518 175.328 0.017 0.000 1.423 109 H CA -1.859 54.240 56.048 0.085 0.000 1.386 109 H CB 1.215 31.056 29.762 0.132 0.000 1.641 109 H HN -0.074 nan 8.280 nan 0.000 0.508 110 P HA -0.134 nan 4.420 nan 0.000 0.218 110 P C 0.813 178.148 177.300 0.058 0.000 1.149 110 P CA 0.917 64.070 63.100 0.090 0.000 0.817 110 P CB 0.717 32.472 31.700 0.091 0.000 0.785 111 D N -0.202 120.292 120.400 0.157 0.000 2.144 111 D HA -0.103 4.554 4.640 0.027 0.000 0.200 111 D C 2.053 178.357 176.300 0.008 0.000 0.978 111 D CA 0.694 54.771 54.000 0.128 0.000 0.833 111 D CB -0.881 40.073 40.800 0.257 0.000 0.961 111 D HN -0.042 nan 8.370 nan 0.000 0.470 112 V N 0.855 120.584 119.914 -0.308 0.000 2.453 112 V HA -0.160 3.977 4.120 0.027 0.000 0.247 112 V C 2.098 177.945 176.094 -0.411 0.000 1.048 112 V CA 0.850 62.825 62.300 -0.542 0.000 1.049 112 V CB -0.163 30.924 31.823 -1.227 0.000 0.672 112 V HN 0.101 nan 8.190 nan 0.000 0.457 113 I N 0.062 120.421 120.570 -0.351 0.000 2.179 113 I HA -0.201 3.986 4.170 0.027 0.000 0.242 113 I C 2.656 178.706 176.117 -0.112 0.000 1.088 113 I CA 1.720 62.880 61.300 -0.233 0.000 1.357 113 I CB -1.413 36.493 38.000 -0.156 0.000 1.051 113 I HN 0.336 nan 8.210 nan 0.000 0.409 114 R N 0.813 121.276 120.500 -0.062 0.000 2.083 114 R HA -0.151 4.205 4.340 0.027 0.000 0.237 114 R C 2.433 178.728 176.300 -0.009 0.000 1.137 114 R CA 1.641 57.732 56.100 -0.016 0.000 0.951 114 R CB -0.490 29.817 30.300 0.012 0.000 0.851 114 R HN 0.383 nan 8.270 nan 0.000 0.434 115 A N 1.193 124.016 122.820 0.005 0.000 1.892 115 A HA -0.232 4.105 4.320 0.027 0.000 0.218 115 A C 2.217 179.805 177.584 0.007 0.000 1.188 115 A CA 1.752 53.816 52.037 0.045 0.000 0.631 115 A CB -0.503 18.596 19.000 0.166 0.000 0.822 115 A HN 0.216 nan 8.150 nan 0.000 0.447 116 M N -0.895 118.686 119.600 -0.031 0.000 2.117 116 M HA -0.142 4.354 4.480 0.027 0.000 0.262 116 M C 2.096 178.395 176.300 -0.002 0.000 1.065 116 M CA 1.539 56.857 55.300 0.030 0.000 1.114 116 M CB -0.467 32.122 32.600 -0.018 0.000 1.361 116 M HN 0.248 nan 8.290 nan 0.000 0.408 117 V N 0.273 120.176 119.914 -0.018 0.000 2.343 117 V HA -0.238 3.898 4.120 0.027 0.000 0.247 117 V C 2.585 178.654 176.094 -0.041 0.000 1.051 117 V CA 1.962 64.252 62.300 -0.017 0.000 1.036 117 V CB -1.210 30.610 31.823 -0.004 0.000 0.654 117 V HN 0.538 nan 8.190 nan 0.000 0.451 118 A N -0.109 122.690 122.820 -0.036 0.000 2.019 118 A HA -0.033 4.303 4.320 0.027 0.000 0.219 118 A C 2.287 179.823 177.584 -0.080 0.000 1.164 118 A CA 1.749 53.763 52.037 -0.038 0.000 0.644 118 A CB -0.536 18.455 19.000 -0.015 0.000 0.805 118 A HN 0.579 nan 8.150 nan 0.000 0.449 119 A N -1.925 120.811 122.820 -0.141 0.000 2.167 119 A HA 0.385 4.721 4.320 0.027 0.000 0.214 119 A C 1.852 179.205 177.584 -0.386 0.000 1.151 119 A CA 1.350 53.222 52.037 -0.274 0.000 0.735 119 A CB -0.731 18.042 19.000 -0.379 0.000 0.802 119 A HN 1.845 nan 8.150 nan 0.000 0.467 120 G N -1.599 107.040 108.800 -0.270 0.000 2.144 120 G HA2 -0.219 3.758 3.960 0.027 0.000 0.218 120 G HA3 -0.219 3.758 3.960 0.027 0.000 0.218 120 G C -0.036 174.792 174.900 -0.120 0.000 0.988 120 G CA 0.219 45.221 45.100 -0.163 0.000 0.659 120 G HN 0.784 nan 8.290 nan 0.000 0.522 121 H N 0.604 119.664 119.070 -0.018 0.000 2.629 121 H HA 0.451 5.024 4.556 0.028 0.000 0.357 121 H C 0.560 175.880 175.328 -0.014 0.000 1.121 121 H CA 0.151 56.177 56.048 -0.036 0.000 1.406 121 H CB 0.992 30.707 29.762 -0.078 0.000 1.456 121 H HN 0.379 nan 8.280 nan 0.000 0.579 122 E N 3.434 123.714 120.200 0.134 0.000 2.289 122 E HA 0.058 4.425 4.350 0.027 0.000 0.278 122 E C -0.572 176.088 176.600 0.100 0.000 1.032 122 E CA -0.702 55.763 56.400 0.108 0.000 0.854 122 E CB 0.521 30.292 29.700 0.118 0.000 1.046 122 E HN 0.408 nan 8.360 nan 0.000 0.409 123 I N 5.641 126.267 120.570 0.094 0.000 2.291 123 I HA 0.104 4.290 4.170 0.027 0.000 0.292 123 I C 0.329 176.514 176.117 0.113 0.000 1.064 123 I CA -0.545 60.807 61.300 0.086 0.000 1.269 123 I CB -0.209 37.825 38.000 0.058 0.000 1.418 123 I HN 0.539 nan 8.210 nan 0.000 0.485 124 C N 5.260 124.642 119.300 0.136 0.000 2.365 124 C HA 0.459 4.936 4.460 0.027 0.000 0.351 124 C C 1.100 176.086 174.990 -0.007 0.000 1.240 124 C CA -0.238 58.842 59.018 0.102 0.000 2.062 124 C CB 1.142 29.006 27.740 0.205 0.000 2.387 124 C HN 0.864 nan 8.230 nan 0.000 0.537 125 S N 2.479 118.128 115.700 -0.086 0.000 2.510 125 S HA 0.139 4.626 4.470 0.027 0.000 0.279 125 S C 0.388 174.624 174.600 -0.607 0.000 1.284 125 S CA 0.195 58.249 58.200 -0.245 0.000 1.059 125 S CB 0.011 63.132 63.200 -0.132 0.000 0.901 125 S HN 0.953 nan 8.310 nan 0.000 0.491 126 H N 3.567 122.297 119.070 -0.568 0.000 2.486 126 H HA 0.424 4.997 4.556 0.027 0.000 0.284 126 H C 0.681 175.700 175.328 -0.514 0.000 1.103 126 H CA 0.532 56.255 56.048 -0.542 0.000 1.089 126 H CB -0.325 29.349 29.762 -0.147 0.000 1.603 126 H HN 1.036 nan 8.280 nan 0.000 0.557 127 G N 0.151 108.504 108.800 -0.745 0.000 2.663 127 G HA2 -0.297 3.679 3.960 0.027 0.000 0.686 127 G HA3 -0.297 3.679 3.960 0.027 0.000 0.686 127 G C 0.058 174.974 174.900 0.028 0.000 1.288 127 G CA -0.117 44.747 45.100 -0.393 0.000 0.836 127 G HN 0.260 nan 8.290 nan 0.000 0.584 128 Y N 1.382 121.761 120.300 0.132 0.000 2.163 128 Y HA 0.220 4.787 4.550 0.028 0.000 0.288 128 Y C 1.633 177.586 175.900 0.087 0.000 1.136 128 Y CA 2.163 60.318 58.100 0.090 0.000 1.147 128 Y CB 0.166 38.630 38.460 0.007 0.000 0.987 128 Y HN 0.587 nan 8.280 nan 0.000 0.509 129 R N -1.376 119.131 120.500 0.011 0.000 2.803 129 R HA 0.095 4.452 4.340 0.027 0.000 0.276 129 R C -1.711 174.684 176.300 0.159 0.000 0.978 129 R CA -0.832 55.232 56.100 -0.060 0.000 0.939 129 R CB 0.322 30.602 30.300 -0.033 0.000 1.179 129 R HN 0.286 nan 8.270 nan 0.000 0.472 130 W N 5.252 126.506 121.300 -0.076 0.000 2.085 130 W HA 0.394 5.070 4.660 0.027 0.000 0.392 130 W C -0.273 176.240 176.519 -0.009 0.000 0.862 130 W CA -0.477 56.837 57.345 -0.053 0.000 1.542 130 W CB -0.252 29.181 29.460 -0.044 0.000 1.672 130 W HN 0.517 nan 8.180 nan 0.000 0.309 131 I N 0.382 120.787 120.570 -0.275 0.000 3.279 131 I HA 0.495 4.681 4.170 0.027 0.000 0.315 131 I C -0.908 174.925 176.117 -0.475 0.000 1.225 131 I CA -1.243 59.815 61.300 -0.404 0.000 0.947 131 I CB 1.990 39.782 38.000 -0.347 0.000 1.293 131 I HN -0.126 nan 8.210 nan 0.000 0.468 132 D N 1.129 121.276 120.400 -0.422 0.000 2.317 132 D HA 0.260 4.917 4.640 0.027 0.000 0.252 132 D C -0.298 175.799 176.300 -0.338 0.000 1.174 132 D CA 0.275 54.093 54.000 -0.304 0.000 0.866 132 D CB 0.532 41.196 40.800 -0.227 0.000 1.127 132 D HN 0.512 nan 8.370 nan 0.000 0.467 133 Y N 1.938 122.187 120.300 -0.086 0.000 2.466 133 Y HA -0.004 4.562 4.550 0.027 0.000 0.272 133 Y C 2.102 177.946 175.900 -0.093 0.000 1.169 133 Y CA -0.120 57.941 58.100 -0.064 0.000 1.285 133 Y CB 0.180 38.620 38.460 -0.032 0.000 1.078 133 Y HN 0.440 nan 8.280 nan 0.000 0.523 134 Q N 0.308 120.073 119.800 -0.057 0.000 2.118 134 Q HA -0.272 4.085 4.340 0.027 0.000 0.211 134 Q C 0.737 176.538 176.000 -0.331 0.000 0.998 134 Q CA 2.333 57.985 55.803 -0.251 0.000 0.872 134 Q CB -0.530 27.949 28.738 -0.431 0.000 0.925 134 Q HN 0.604 nan 8.270 nan 0.000 0.414 135 Y N -1.106 119.171 120.300 -0.038 0.000 2.458 135 Y HA 0.332 4.899 4.550 0.027 0.000 0.256 135 Y C 0.481 176.361 175.900 -0.032 0.000 1.159 135 Y CA -0.380 57.697 58.100 -0.038 0.000 1.261 135 Y CB 0.193 38.621 38.460 -0.054 0.000 1.119 135 Y HN 0.125 nan 8.280 nan 0.000 0.524 136 M N 2.457 122.109 119.600 0.086 0.000 2.228 136 M HA 0.056 4.553 4.480 0.027 0.000 0.351 136 M C -0.057 176.271 176.300 0.046 0.000 1.233 136 M CA -0.259 55.075 55.300 0.055 0.000 1.129 136 M CB 0.416 33.054 32.600 0.065 0.000 1.604 136 M HN 0.281 nan 8.290 nan 0.000 0.457 137 D N 3.395 123.813 120.400 0.030 0.000 2.449 137 D HA -0.124 4.533 4.640 0.027 0.000 0.236 137 D C 0.220 176.525 176.300 0.009 0.000 1.149 137 D CA 0.040 54.051 54.000 0.018 0.000 0.878 137 D CB 0.636 41.444 40.800 0.014 0.000 1.198 137 D HN 0.793 nan 8.370 nan 0.000 0.446 138 E N 1.146 121.344 120.200 -0.002 0.000 2.077 138 E HA -0.202 4.165 4.350 0.027 0.000 0.193 138 E C 2.073 178.664 176.600 -0.015 0.000 0.989 138 E CA 1.274 57.664 56.400 -0.016 0.000 0.800 138 E CB -0.127 29.558 29.700 -0.025 0.000 0.746 138 E HN 0.632 nan 8.360 nan 0.000 0.452 139 A N 0.904 123.721 122.820 -0.005 0.000 1.865 139 A HA -0.315 4.021 4.320 0.027 0.000 0.217 139 A C 2.131 179.724 177.584 0.014 0.000 1.191 139 A CA 2.042 54.080 52.037 0.002 0.000 0.623 139 A CB -0.777 18.227 19.000 0.006 0.000 0.826 139 A HN 0.409 nan 8.150 nan 0.000 0.444 140 Q N -0.502 119.308 119.800 0.017 0.000 2.119 140 Q HA -0.185 4.172 4.340 0.027 0.000 0.201 140 Q C 2.007 178.014 176.000 0.012 0.000 0.972 140 Q CA 1.832 57.651 55.803 0.027 0.000 0.847 140 Q CB -0.207 28.532 28.738 0.001 0.000 0.903 140 Q HN 0.781 nan 8.270 nan 0.000 0.433 141 E N 0.130 120.329 120.200 -0.003 0.000 2.072 141 E HA -0.243 4.123 4.350 0.027 0.000 0.191 141 E C 2.139 178.733 176.600 -0.009 0.000 0.985 141 E CA 0.841 57.239 56.400 -0.003 0.000 0.801 141 E CB -0.080 29.610 29.700 -0.016 0.000 0.750 141 E HN 0.284 nan 8.360 nan 0.000 0.452 142 R N 0.605 121.088 120.500 -0.028 0.000 2.091 142 R HA -0.204 4.152 4.340 0.027 0.000 0.238 142 R C 2.371 178.680 176.300 0.015 0.000 1.136 142 R CA 1.891 57.968 56.100 -0.040 0.000 0.959 142 R CB -0.195 30.078 30.300 -0.045 0.000 0.856 142 R HN 0.286 nan 8.270 nan 0.000 0.437 143 E N -0.592 119.643 120.200 0.059 0.000 2.077 143 E HA -0.223 4.144 4.350 0.027 0.000 0.193 143 E C 1.775 178.452 176.600 0.129 0.000 0.989 143 E CA 1.166 57.613 56.400 0.079 0.000 0.800 143 E CB -0.087 29.667 29.700 0.091 0.000 0.746 143 E HN 0.574 nan 8.360 nan 0.000 0.452 144 H N -0.062 119.041 119.070 0.056 0.000 2.352 144 H HA -0.158 4.415 4.556 0.027 0.000 0.299 144 H C 2.370 177.788 175.328 0.149 0.000 1.097 144 H CA 1.591 57.717 56.048 0.129 0.000 1.311 144 H CB -0.064 29.911 29.762 0.356 0.000 1.377 144 H HN 0.295 nan 8.280 nan 0.000 0.504 145 M N 0.798 120.540 119.600 0.237 0.000 2.067 145 M HA -0.178 4.319 4.480 0.027 0.000 0.260 145 M C 2.059 178.461 176.300 0.171 0.000 1.069 145 M CA 1.556 56.965 55.300 0.182 0.000 1.117 145 M CB -0.105 32.370 32.600 -0.208 0.000 1.334 145 M HN 0.182 nan 8.290 nan 0.000 0.407 146 L N 0.064 121.325 121.223 0.064 0.000 2.131 146 L HA -0.213 4.144 4.340 0.027 0.000 0.210 146 L C 2.432 179.321 176.870 0.031 0.000 1.092 146 L CA 1.455 56.318 54.840 0.037 0.000 0.759 146 L CB -0.737 41.320 42.059 -0.003 0.000 0.903 146 L HN 0.415 nan 8.230 nan 0.000 0.435 147 E N 0.563 120.752 120.200 -0.019 0.000 2.047 147 E HA -0.183 4.183 4.350 0.027 0.000 0.191 147 E C 2.168 178.760 176.600 -0.014 0.000 0.987 147 E CA 1.404 57.731 56.400 -0.121 0.000 0.799 147 E CB -0.101 29.343 29.700 -0.428 0.000 0.752 147 E HN 0.337 nan 8.360 nan 0.000 0.449 148 A N 0.651 123.549 122.820 0.129 0.000 1.917 148 A HA -0.197 4.140 4.320 0.027 0.000 0.219 148 A C 2.336 180.054 177.584 0.224 0.000 1.182 148 A CA 1.746 53.937 52.037 0.257 0.000 0.633 148 A CB -0.844 18.387 19.000 0.385 0.000 0.819 148 A HN 0.384 nan 8.150 nan 0.000 0.448 149 I N -1.066 119.651 120.570 0.245 0.000 2.163 149 I HA -0.284 3.903 4.170 0.027 0.000 0.243 149 I C 2.716 178.887 176.117 0.090 0.000 1.085 149 I CA 1.833 63.239 61.300 0.177 0.000 1.347 149 I CB -0.343 37.726 38.000 0.114 0.000 1.044 149 I HN 0.397 nan 8.210 nan 0.000 0.408 150 R N 1.418 121.952 120.500 0.056 0.000 2.080 150 R HA -0.203 4.153 4.340 0.027 0.000 0.236 150 R C 2.378 178.703 176.300 0.042 0.000 1.137 150 R CA 1.936 58.053 56.100 0.028 0.000 0.943 150 R CB -0.384 29.916 30.300 0.001 0.000 0.846 150 R HN 0.284 nan 8.270 nan 0.000 0.431 151 I N 1.017 121.621 120.570 0.057 0.000 2.127 151 I HA -0.343 3.844 4.170 0.027 0.000 0.241 151 I C 2.326 178.487 176.117 0.073 0.000 1.075 151 I CA 1.434 62.777 61.300 0.072 0.000 1.334 151 I CB -0.257 37.810 38.000 0.112 0.000 1.040 151 I HN 0.254 nan 8.210 nan 0.000 0.405 152 L N -0.274 121.001 121.223 0.087 0.000 2.141 152 L HA -0.158 4.199 4.340 0.027 0.000 0.209 152 L C 2.593 179.499 176.870 0.060 0.000 1.094 152 L CA 1.257 56.144 54.840 0.078 0.000 0.763 152 L CB -0.905 41.212 42.059 0.097 0.000 0.908 152 L HN 0.262 nan 8.230 nan 0.000 0.437 153 T N -0.557 114.030 114.554 0.055 0.000 2.708 153 T HA -0.179 4.187 4.350 0.027 0.000 0.266 153 T C 1.719 176.438 174.700 0.032 0.000 1.037 153 T CA 1.436 63.559 62.100 0.038 0.000 1.146 153 T CB -0.157 68.726 68.868 0.025 0.000 0.865 153 T HN 0.421 nan 8.240 nan 0.000 0.435 154 E N 0.853 121.072 120.200 0.033 0.000 2.051 154 E HA -0.036 4.331 4.350 0.027 0.000 0.192 154 E C 2.360 178.978 176.600 0.031 0.000 0.991 154 E CA 0.725 57.142 56.400 0.029 0.000 0.799 154 E CB -0.279 29.438 29.700 0.029 0.000 0.748 154 E HN 0.337 nan 8.360 nan 0.000 0.449 155 L N 0.910 122.156 121.223 0.037 0.000 2.012 155 L HA -0.179 4.178 4.340 0.027 0.000 0.210 155 L C 2.890 179.776 176.870 0.027 0.000 1.073 155 L CA 2.114 56.974 54.840 0.034 0.000 0.748 155 L CB -0.814 41.268 42.059 0.039 0.000 0.891 155 L HN 0.386 nan 8.230 nan 0.000 0.431 156 T N -4.770 109.801 114.554 0.029 0.000 3.031 156 T HA 0.142 4.508 4.350 0.027 0.000 0.254 156 T C 1.478 176.193 174.700 0.025 0.000 1.060 156 T CA 0.796 62.912 62.100 0.026 0.000 1.135 156 T CB 0.611 69.499 68.868 0.034 0.000 0.896 156 T HN 0.473 nan 8.240 nan 0.000 0.472 157 G N 0.891 109.707 108.800 0.026 0.000 2.175 157 G HA2 -0.184 3.793 3.960 0.027 0.000 0.244 157 G HA3 -0.184 3.793 3.960 0.027 0.000 0.244 157 G C -0.206 174.708 174.900 0.024 0.000 0.982 157 G CA 0.149 45.263 45.100 0.022 0.000 0.641 157 G HN 0.694 nan 8.290 nan 0.000 0.527 158 E N -0.078 120.139 120.200 0.029 0.000 2.290 158 E HA 0.409 4.775 4.350 0.027 0.000 0.274 158 E C 0.280 176.902 176.600 0.036 0.000 0.889 158 E CA -1.061 55.357 56.400 0.031 0.000 0.760 158 E CB 1.575 31.298 29.700 0.038 0.000 1.206 158 E HN 0.575 nan 8.360 nan 0.000 0.419 159 R N 2.577 123.091 120.500 0.023 0.000 2.679 159 R HA 0.193 4.550 4.340 0.027 0.000 0.268 159 R C -2.131 174.198 176.300 0.047 0.000 1.044 159 R CA -0.897 55.215 56.100 0.020 0.000 1.105 159 R CB -0.192 30.091 30.300 -0.028 0.000 0.989 159 R HN 0.119 nan 8.270 nan 0.000 0.447 160 P HA 0.001 nan 4.420 nan 0.000 0.271 160 P C -0.139 177.265 177.300 0.172 0.000 1.216 160 P CA -0.043 63.155 63.100 0.162 0.000 0.771 160 P CB 0.774 32.637 31.700 0.271 0.000 0.864 161 L N 1.019 122.347 121.223 0.175 0.000 2.609 161 L HA 0.291 4.647 4.340 0.027 0.000 0.230 161 L C 1.358 178.270 176.870 0.069 0.000 1.087 161 L CA 0.321 55.263 54.840 0.169 0.000 0.874 161 L CB 0.097 42.258 42.059 0.170 0.000 1.114 161 L HN 0.473 nan 8.230 nan 0.000 0.488 162 G N -1.507 107.174 108.800 -0.198 0.000 2.511 162 G HA2 0.353 4.329 3.960 0.027 0.000 0.318 162 G HA3 0.353 4.329 3.960 0.027 0.000 0.318 162 G C -2.228 172.431 174.900 -0.401 0.000 1.210 162 G CA -0.261 44.255 45.100 -0.973 0.000 0.969 162 G HN -0.047 nan 8.290 nan 0.000 0.484 163 W N 0.868 121.701 121.300 -0.779 0.000 2.936 163 W HA 0.660 5.336 4.660 0.028 0.000 0.338 163 W C -2.473 173.768 176.519 -0.464 0.000 1.121 163 W CA -1.172 55.771 57.345 -0.671 0.000 1.209 163 W CB 2.314 31.168 29.460 -1.009 0.000 1.420 163 W HN 0.462 nan 8.180 nan 0.000 0.516 164 Y N 3.526 123.179 120.300 -1.079 0.000 2.313 164 Y HA 0.198 4.765 4.550 0.028 0.000 0.320 164 Y C 0.142 175.669 175.900 -0.622 0.000 1.171 164 Y CA -0.191 57.434 58.100 -0.792 0.000 1.093 164 Y CB 1.626 39.304 38.460 -1.303 0.000 1.224 164 Y HN 0.328 nan 8.280 nan 0.000 0.421 165 T N 3.231 117.406 114.554 -0.631 0.000 2.901 165 T HA 0.330 4.696 4.350 0.027 0.000 0.252 165 T C 1.315 175.770 174.700 -0.407 0.000 1.035 165 T CA 1.410 63.321 62.100 -0.314 0.000 1.142 165 T CB -0.381 68.496 68.868 0.015 0.000 0.869 165 T HN 1.213 nan 8.240 nan 0.000 0.442 166 G N 1.646 109.939 108.800 -0.845 0.000 5.064 166 G HA2 -0.249 3.728 3.960 0.027 0.000 0.277 166 G HA3 -0.249 3.728 3.960 0.027 0.000 0.277 166 G C 0.254 175.183 174.900 0.048 0.000 1.580 166 G CA -0.253 44.635 45.100 -0.353 0.000 1.109 166 G HN 0.455 nan 8.290 nan 0.000 0.695 167 R N 3.071 123.608 120.500 0.062 0.000 3.710 167 R HA 0.435 4.792 4.340 0.027 0.000 0.201 167 R C 0.834 177.174 176.300 0.067 0.000 1.641 167 R CA 0.594 56.711 56.100 0.027 0.000 1.390 167 R CB -0.093 30.147 30.300 -0.100 0.000 1.341 167 R HN 0.701 nan 8.270 nan 0.000 0.728 168 T N -2.215 112.377 114.554 0.064 0.000 2.828 168 T HA 0.500 4.866 4.350 0.027 0.000 0.290 168 T C 0.864 175.577 174.700 0.022 0.000 1.019 168 T CA -0.640 61.497 62.100 0.061 0.000 1.031 168 T CB 1.869 70.754 68.868 0.028 0.000 1.001 168 T HN 0.356 nan 8.240 nan 0.000 0.531 169 G N 0.225 109.032 108.800 0.012 0.000 2.820 169 G HA2 0.581 4.557 3.960 0.027 0.000 0.291 169 G HA3 0.581 4.557 3.960 0.027 0.000 0.291 169 G C -1.681 173.184 174.900 -0.059 0.000 1.323 169 G CA -1.667 43.403 45.100 -0.050 0.000 1.055 169 G HN 0.560 nan 8.290 nan 0.000 0.520 170 P HA -0.065 nan 4.420 nan 0.000 0.225 170 P C 0.512 177.771 177.300 -0.068 0.000 1.148 170 P CA 0.916 63.973 63.100 -0.071 0.000 0.779 170 P CB 0.325 31.981 31.700 -0.074 0.000 0.780 171 N N -1.546 117.112 118.700 -0.069 0.000 2.227 171 N HA 0.012 4.769 4.740 0.027 0.000 0.196 171 N C 1.397 176.836 175.510 -0.119 0.000 1.142 171 N CA 0.448 53.447 53.050 -0.084 0.000 0.887 171 N CB -0.502 37.942 38.487 -0.072 0.000 1.022 171 N HN 0.056 nan 8.380 nan 0.000 0.500 172 T N 1.957 116.443 114.554 -0.114 0.000 2.565 172 T HA -0.181 4.185 4.350 0.027 0.000 0.265 172 T C 1.959 176.519 174.700 -0.233 0.000 1.082 172 T CA 1.349 63.349 62.100 -0.166 0.000 1.173 172 T CB -0.139 68.673 68.868 -0.093 0.000 0.864 172 T HN 0.283 nan 8.240 nan 0.000 0.425 173 R N 0.400 120.796 120.500 -0.173 0.000 2.092 173 R HA 0.038 4.394 4.340 0.027 0.000 0.231 173 R C 2.741 178.897 176.300 -0.240 0.000 1.119 173 R CA 1.069 57.048 56.100 -0.203 0.000 0.970 173 R CB -0.266 29.961 30.300 -0.122 0.000 0.864 173 R HN 0.347 nan 8.270 nan 0.000 0.440 174 R N 1.305 121.694 120.500 -0.185 0.000 2.081 174 R HA -0.112 4.244 4.340 0.027 0.000 0.235 174 R C 2.183 178.367 176.300 -0.193 0.000 1.131 174 R CA 1.286 57.284 56.100 -0.171 0.000 0.960 174 R CB -0.258 29.970 30.300 -0.120 0.000 0.856 174 R HN 0.152 nan 8.270 nan 0.000 0.436 175 L N 0.112 121.208 121.223 -0.211 0.000 2.046 175 L HA -0.167 4.189 4.340 0.027 0.000 0.208 175 L C 2.467 179.168 176.870 -0.281 0.000 1.077 175 L CA 0.986 55.691 54.840 -0.224 0.000 0.747 175 L CB -0.571 41.347 42.059 -0.235 0.000 0.896 175 L HN 0.059 nan 8.230 nan 0.000 0.432 176 V N 0.292 119.948 119.914 -0.430 0.000 2.282 176 V HA -0.342 3.794 4.120 0.027 0.000 0.249 176 V C 2.440 178.425 176.094 -0.182 0.000 1.057 176 V CA 2.451 64.467 62.300 -0.473 0.000 1.032 176 V CB -0.571 30.804 31.823 -0.746 0.000 0.645 176 V HN 0.471 nan 8.190 nan 0.000 0.447 177 M N -0.845 118.582 119.600 -0.287 0.000 2.349 177 M HA -0.075 4.422 4.480 0.027 0.000 0.266 177 M C 2.004 178.245 176.300 -0.099 0.000 1.076 177 M CA 1.497 56.637 55.300 -0.267 0.000 1.126 177 M CB -0.508 31.826 32.600 -0.442 0.000 1.392 177 M HN 0.249 nan 8.290 nan 0.000 0.440 178 E N 0.677 120.812 120.200 -0.108 0.000 2.208 178 E HA -0.153 4.213 4.350 0.027 0.000 0.193 178 E C 2.094 178.667 176.600 -0.045 0.000 0.988 178 E CA 0.506 56.864 56.400 -0.069 0.000 0.828 178 E CB 0.055 29.707 29.700 -0.080 0.000 0.763 178 E HN 0.366 nan 8.360 nan 0.000 0.478 179 E N -0.282 119.896 120.200 -0.036 0.000 2.110 179 E HA -0.192 4.174 4.350 0.027 0.000 0.193 179 E C 1.451 178.022 176.600 -0.049 0.000 0.988 179 E CA 1.455 57.833 56.400 -0.036 0.000 0.804 179 E CB 0.120 29.821 29.700 0.002 0.000 0.745 179 E HN 0.367 nan 8.360 nan 0.000 0.458 180 G N -1.001 107.794 108.800 -0.008 0.000 2.308 180 G HA2 -0.257 3.719 3.960 0.027 0.000 0.221 180 G HA3 -0.257 3.719 3.960 0.027 0.000 0.221 180 G C 1.080 175.965 174.900 -0.026 0.000 1.032 180 G CA 0.512 45.608 45.100 -0.006 0.000 0.623 180 G HN 0.536 nan 8.290 nan 0.000 0.506 181 G N -0.131 108.567 108.800 -0.170 0.000 2.986 181 G HA2 0.476 4.452 3.960 0.027 0.000 0.213 181 G HA3 0.476 4.452 3.960 0.027 0.000 0.213 181 G C 0.378 175.126 174.900 -0.253 0.000 1.156 181 G CA -0.102 44.859 45.100 -0.232 0.000 0.763 181 G HN 0.349 nan 8.290 nan 0.000 0.547 182 F N 0.542 120.522 119.950 0.050 0.000 2.429 182 F HA 0.364 4.908 4.527 0.028 0.000 0.348 182 F C 1.434 177.279 175.800 0.076 0.000 1.109 182 F CA -0.572 57.452 58.000 0.040 0.000 1.232 182 F CB 1.360 40.385 39.000 0.041 0.000 1.157 182 F HN -0.179 nan 8.300 nan 0.000 0.564 183 L N 2.126 123.493 121.223 0.241 0.000 2.162 183 L HA -0.028 4.329 4.340 0.027 0.000 0.205 183 L C -0.326 176.655 176.870 0.186 0.000 1.086 183 L CA 0.580 55.585 54.840 0.275 0.000 0.778 183 L CB -0.152 42.114 42.059 0.344 0.000 0.928 183 L HN 0.727 nan 8.230 nan 0.000 0.446 184 Y N -1.866 118.425 120.300 -0.016 0.000 2.655 184 Y HA 0.563 5.129 4.550 0.028 0.000 0.336 184 Y C -1.428 174.396 175.900 -0.126 0.000 1.154 184 Y CA -1.883 56.051 58.100 -0.277 0.000 1.055 184 Y CB 0.767 39.130 38.460 -0.163 0.000 1.295 184 Y HN -0.034 nan 8.280 nan 0.000 0.465 185 D N -0.563 119.851 120.400 0.024 0.000 2.531 185 D HA 0.412 5.068 4.640 0.027 0.000 0.244 185 D C -0.904 175.498 176.300 0.170 0.000 1.090 185 D CA -0.741 53.313 54.000 0.091 0.000 0.989 185 D CB 2.098 42.990 40.800 0.154 0.000 1.433 185 D HN 0.782 nan 8.370 nan 0.000 0.492 186 C N -0.239 119.141 119.300 0.134 0.000 3.512 186 C HA 0.222 4.699 4.460 0.027 0.000 0.276 186 C C 0.364 175.455 174.990 0.168 0.000 1.592 186 C CA -0.489 58.596 59.018 0.112 0.000 1.803 186 C CB -0.733 27.024 27.740 0.029 0.000 2.996 186 C HN 0.501 nan 8.230 nan 0.000 0.590 187 D N 3.401 123.900 120.400 0.164 0.000 2.841 187 D HA 0.062 4.719 4.640 0.027 0.000 0.244 187 D C 0.813 177.050 176.300 -0.104 0.000 1.228 187 D CA 0.852 54.911 54.000 0.099 0.000 0.872 187 D CB 0.223 41.064 40.800 0.067 0.000 1.082 187 D HN 0.682 nan 8.370 nan 0.000 0.457 188 T N -2.790 111.592 114.554 -0.287 0.000 2.864 188 T HA 0.477 4.843 4.350 0.027 0.000 0.299 188 T C -0.506 173.798 174.700 -0.660 0.000 1.166 188 T CA -0.794 61.099 62.100 -0.345 0.000 1.007 188 T CB 1.295 70.144 68.868 -0.032 0.000 1.219 188 T HN -0.027 nan 8.240 nan 0.000 0.506 189 Y N 0.289 120.690 120.300 0.169 0.000 2.734 189 Y HA 0.284 4.850 4.550 0.028 0.000 0.251 189 Y C 0.547 176.506 175.900 0.099 0.000 1.049 189 Y CA -1.015 57.163 58.100 0.130 0.000 1.103 189 Y CB 0.261 38.791 38.460 0.117 0.000 1.201 189 Y HN 0.789 nan 8.280 nan 0.000 0.618 190 D N -2.283 118.218 120.400 0.168 0.000 2.398 190 D HA 0.147 4.803 4.640 0.027 0.000 0.210 190 D C 0.222 176.573 176.300 0.086 0.000 1.094 190 D CA 0.480 54.553 54.000 0.123 0.000 0.839 190 D CB 1.006 41.862 40.800 0.094 0.000 0.963 190 D HN 0.165 nan 8.370 nan 0.000 0.506 191 D N -0.812 119.656 120.400 0.114 0.000 2.677 191 D HA 0.152 4.808 4.640 0.027 0.000 0.298 191 D C -0.656 175.704 176.300 0.101 0.000 1.250 191 D CA -0.340 53.721 54.000 0.102 0.000 0.888 191 D CB 1.884 42.756 40.800 0.120 0.000 1.397 191 D HN -0.280 nan 8.370 nan 0.000 0.461 192 D N 0.181 120.640 120.400 0.099 0.000 2.398 192 D HA 0.242 4.898 4.640 0.027 0.000 0.210 192 D C 0.080 176.445 176.300 0.108 0.000 1.094 192 D CA 0.309 54.357 54.000 0.081 0.000 0.839 192 D CB 1.510 42.344 40.800 0.057 0.000 0.963 192 D HN 0.161 nan 8.370 nan 0.000 0.506 193 L N 0.486 121.787 121.223 0.130 0.000 2.424 193 L HA 0.377 4.733 4.340 0.027 0.000 0.258 193 L C -2.545 174.320 176.870 -0.008 0.000 0.995 193 L CA -2.112 52.790 54.840 0.103 0.000 0.821 193 L CB 2.911 45.047 42.059 0.127 0.000 1.383 193 L HN -0.344 nan 8.230 nan 0.000 0.410 194 P HA 0.163 nan 4.420 nan 0.000 0.270 194 P C -1.779 175.151 177.300 -0.617 0.000 1.223 194 P CA 0.139 62.826 63.100 -0.689 0.000 0.785 194 P CB 0.284 31.257 31.700 -1.211 0.000 0.923 195 Y N -2.773 117.147 120.300 -0.634 0.000 2.609 195 Y HA 0.621 5.187 4.550 0.027 0.000 0.336 195 Y C -1.612 174.033 175.900 -0.424 0.000 1.129 195 Y CA -1.654 56.191 58.100 -0.425 0.000 1.040 195 Y CB 0.451 38.721 38.460 -0.316 0.000 1.310 195 Y HN 0.270 nan 8.280 nan 0.000 0.460 196 W N 2.171 123.558 121.300 0.145 0.000 2.304 196 W HA 0.369 5.046 4.660 0.029 0.000 0.313 196 W C 0.237 176.824 176.519 0.114 0.000 1.323 196 W CA -0.042 57.330 57.345 0.045 0.000 1.223 196 W CB 0.813 30.349 29.460 0.126 0.000 1.237 196 W HN 0.610 nan 8.180 nan 0.000 0.535 197 E N 5.954 126.279 120.200 0.209 0.000 2.694 197 E HA -0.110 4.256 4.350 0.027 0.000 0.250 197 E C -1.217 175.523 176.600 0.233 0.000 0.963 197 E CA -0.598 55.931 56.400 0.215 0.000 0.949 197 E CB 0.676 30.481 29.700 0.174 0.000 0.911 197 E HN 0.140 nan 8.360 nan 0.000 0.500 198 P HA 0.004 nan 4.420 nan 0.000 0.236 198 P C -0.357 177.018 177.300 0.125 0.000 1.177 198 P CA 0.555 63.767 63.100 0.187 0.000 0.773 198 P CB 0.452 32.236 31.700 0.140 0.000 0.878 199 N N 0.042 118.797 118.700 0.092 0.000 2.497 199 N HA 0.075 4.832 4.740 0.027 0.000 0.284 199 N C -0.289 175.231 175.510 0.017 0.000 1.459 199 N CA -0.299 52.780 53.050 0.049 0.000 0.899 199 N CB -0.487 38.016 38.487 0.027 0.000 1.316 199 N HN -0.095 nan 8.380 nan 0.000 0.500 200 N N 1.279 119.992 118.700 0.021 0.000 2.416 200 N HA 0.125 4.881 4.740 0.027 0.000 0.265 200 N C -1.585 173.924 175.510 -0.001 0.000 1.195 200 N CA -1.564 51.476 53.050 -0.016 0.000 0.943 200 N CB 1.142 39.624 38.487 -0.009 0.000 1.115 200 N HN 0.113 nan 8.380 nan 0.000 0.481 201 P HA -0.083 nan 4.420 nan 0.000 0.215 201 P C 1.187 178.489 177.300 0.002 0.000 1.153 201 P CA 1.176 64.271 63.100 -0.008 0.000 0.853 201 P CB 0.189 31.874 31.700 -0.025 0.000 0.788 202 T N -1.538 113.013 114.554 -0.006 0.000 2.721 202 T HA -0.147 4.219 4.350 0.027 0.000 0.268 202 T C 1.650 176.370 174.700 0.033 0.000 1.038 202 T CA 2.159 64.265 62.100 0.009 0.000 1.145 202 T CB -1.243 67.629 68.868 0.006 0.000 0.858 202 T HN 0.384 nan 8.240 nan 0.000 0.459 203 G N 0.572 109.399 108.800 0.044 0.000 2.212 203 G HA2 -0.290 3.687 3.960 0.027 0.000 0.266 203 G HA3 -0.290 3.687 3.960 0.027 0.000 0.266 203 G C 0.285 175.251 174.900 0.110 0.000 0.978 203 G CA 0.718 45.870 45.100 0.087 0.000 0.632 203 G HN 0.604 nan 8.290 nan 0.000 0.537 204 K N 1.896 122.336 120.400 0.066 0.000 2.219 204 K HA 0.512 4.848 4.320 0.027 0.000 0.258 204 K C -1.948 174.616 176.600 -0.061 0.000 1.008 204 K CA -1.857 54.470 56.287 0.067 0.000 0.928 204 K CB 0.476 33.026 32.500 0.082 0.000 0.983 204 K HN 0.095 nan 8.250 nan 0.000 0.484 205 P HA -0.002 nan 4.420 nan 0.000 0.267 205 P C -1.115 176.234 177.300 0.083 0.000 1.209 205 P CA 0.443 63.271 63.100 -0.454 0.000 0.763 205 P CB 0.360 31.763 31.700 -0.495 0.000 0.816 206 H N 3.855 122.968 119.070 0.071 0.000 2.658 206 H HA 0.348 4.921 4.556 0.027 0.000 0.337 206 H C -1.221 174.239 175.328 0.219 0.000 1.009 206 H CA -0.947 55.214 56.048 0.189 0.000 1.231 206 H CB 1.452 31.253 29.762 0.064 0.000 1.508 206 H HN 0.228 nan 8.280 nan 0.000 0.517 207 L N 6.165 127.239 121.223 -0.248 0.000 2.292 207 L HA 0.259 4.615 4.340 0.027 0.000 0.284 207 L C -0.935 175.656 176.870 -0.465 0.000 1.065 207 L CA -0.378 54.194 54.840 -0.447 0.000 0.806 207 L CB 1.084 42.840 42.059 -0.505 0.000 1.175 207 L HN 0.348 nan 8.230 nan 0.000 0.431 208 V N 6.838 126.403 119.914 -0.583 0.000 2.370 208 V HA 0.393 4.530 4.120 0.027 0.000 0.279 208 V C 0.176 175.958 176.094 -0.520 0.000 1.029 208 V CA -0.363 61.611 62.300 -0.544 0.000 0.870 208 V CB 1.123 32.378 31.823 -0.947 0.000 0.984 208 V HN 0.557 nan 8.190 nan 0.000 0.451 209 I N 6.775 127.187 120.570 -0.264 0.000 2.460 209 I HA 0.331 4.518 4.170 0.027 0.000 0.277 209 I C -2.474 173.589 176.117 -0.089 0.000 1.057 209 I CA -1.929 59.235 61.300 -0.227 0.000 1.179 209 I CB 1.573 39.411 38.000 -0.271 0.000 1.329 209 I HN 0.393 nan 8.210 nan 0.000 0.478 210 P HA -0.052 nan 4.420 nan 0.000 0.265 210 P C -0.839 176.515 177.300 0.091 0.000 1.187 210 P CA 0.402 63.510 63.100 0.013 0.000 0.766 210 P CB 0.566 32.307 31.700 0.067 0.000 0.820 211 Y N 2.353 122.607 120.300 -0.076 0.000 2.771 211 Y HA 0.673 5.240 4.550 0.029 0.000 0.359 211 Y C 0.226 176.258 175.900 0.220 0.000 1.247 211 Y CA -0.602 57.498 58.100 0.000 0.000 1.324 211 Y CB 0.950 39.357 38.460 -0.089 0.000 1.539 211 Y HN 0.320 nan 8.280 nan 0.000 0.698 212 T N 0.976 115.362 114.554 -0.280 0.000 2.932 212 T HA 0.416 4.782 4.350 0.027 0.000 0.318 212 T C -0.697 173.853 174.700 -0.250 0.000 1.265 212 T CA -0.595 61.413 62.100 -0.155 0.000 1.036 212 T CB 0.549 69.269 68.868 -0.247 0.000 1.209 212 T HN 0.568 nan 8.240 nan 0.000 0.484 213 L N 2.897 124.032 121.223 -0.147 0.000 2.858 213 L HA 0.329 4.685 4.340 0.027 0.000 0.251 213 L C 1.510 178.322 176.870 -0.097 0.000 1.149 213 L CA -0.058 54.693 54.840 -0.149 0.000 0.955 213 L CB 0.349 42.259 42.059 -0.249 0.000 1.289 213 L HN 0.745 nan 8.230 nan 0.000 0.542 214 D N -1.060 119.318 120.400 -0.037 0.000 2.615 214 D HA -0.072 4.584 4.640 0.027 0.000 0.259 214 D C 1.059 177.455 176.300 0.159 0.000 0.999 214 D CA 0.765 54.773 54.000 0.014 0.000 0.938 214 D CB -0.189 40.693 40.800 0.136 0.000 1.121 214 D HN 0.094 nan 8.370 nan 0.000 0.487 215 T N -0.527 114.160 114.554 0.222 0.000 4.058 215 T HA 0.361 4.728 4.350 0.027 0.000 0.252 215 T C -0.307 174.536 174.700 0.239 0.000 1.264 215 T CA -0.661 61.591 62.100 0.253 0.000 1.094 215 T CB -1.336 67.557 68.868 0.042 0.000 1.316 215 T HN 0.162 nan 8.240 nan 0.000 0.872 216 N N 1.349 120.247 118.700 0.331 0.000 2.478 216 N HA 0.201 4.957 4.740 0.027 0.000 0.291 216 N C 0.506 176.100 175.510 0.140 0.000 1.090 216 N CA -0.644 52.533 53.050 0.213 0.000 0.911 216 N CB 1.523 40.044 38.487 0.057 0.000 1.546 216 N HN 0.276 nan 8.380 nan 0.000 0.500 217 D N 4.210 124.630 120.400 0.033 0.000 2.389 217 D HA -0.249 4.407 4.640 0.027 0.000 0.221 217 D C 1.636 177.941 176.300 0.009 0.000 0.974 217 D CA 1.027 54.945 54.000 -0.136 0.000 0.923 217 D CB -0.143 40.641 40.800 -0.025 0.000 0.892 217 D HN 0.779 nan 8.370 nan 0.000 0.518 218 M N -1.030 118.530 119.600 -0.067 0.000 2.279 218 M HA -0.017 4.480 4.480 0.027 0.000 0.264 218 M C 1.428 177.611 176.300 -0.196 0.000 1.062 218 M CA 0.974 56.131 55.300 -0.238 0.000 1.099 218 M CB -0.267 32.188 32.600 -0.243 0.000 1.394 218 M HN -0.194 nan 8.290 nan 0.000 0.426 219 R N 0.298 120.650 120.500 -0.247 0.000 2.285 219 R HA 0.027 4.383 4.340 0.027 0.000 0.213 219 R C 1.539 177.588 176.300 -0.418 0.000 1.068 219 R CA 0.885 56.711 56.100 -0.457 0.000 1.004 219 R CB -0.978 28.789 30.300 -0.888 0.000 0.873 219 R HN 0.472 nan 8.270 nan 0.000 0.467 220 F N 0.659 120.503 119.950 -0.176 0.000 2.365 220 F HA -0.113 4.427 4.527 0.023 0.000 0.300 220 F C 1.977 177.702 175.800 -0.125 0.000 1.090 220 F CA 1.538 59.481 58.000 -0.094 0.000 1.408 220 F CB -0.038 38.904 39.000 -0.096 0.000 1.060 220 F HN 0.033 nan 8.300 nan 0.000 0.534 221 T N -3.620 110.939 114.554 0.008 0.000 3.231 221 T HA 0.274 4.640 4.350 0.027 0.000 0.292 221 T C 0.258 174.928 174.700 -0.049 0.000 1.001 221 T CA -0.394 61.690 62.100 -0.027 0.000 0.920 221 T CB -0.094 68.740 68.868 -0.057 0.000 1.140 221 T HN 0.051 nan 8.240 nan 0.000 0.525 222 Q N 0.575 120.323 119.800 -0.086 0.000 2.240 222 Q HA 0.494 4.851 4.340 0.027 0.000 0.260 222 Q C 1.684 177.638 176.000 -0.076 0.000 1.018 222 Q CA -0.482 55.282 55.803 -0.065 0.000 0.898 222 Q CB 2.418 31.104 28.738 -0.087 0.000 1.301 222 Q HN 0.134 nan 8.270 nan 0.000 0.469 223 V N -1.540 118.344 119.914 -0.050 0.000 2.287 223 V HA -0.175 3.961 4.120 0.027 0.000 0.248 223 V C 0.741 176.783 176.094 -0.086 0.000 1.053 223 V CA 1.470 63.739 62.300 -0.052 0.000 1.027 223 V CB -0.381 31.422 31.823 -0.033 0.000 0.646 223 V HN 0.667 nan 8.190 nan 0.000 0.447 224 Q N 1.751 121.478 119.800 -0.121 0.000 2.340 224 Q HA 0.590 4.946 4.340 0.027 0.000 0.259 224 Q C -0.287 175.539 176.000 -0.289 0.000 0.964 224 Q CA 0.665 56.366 55.803 -0.169 0.000 0.900 224 Q CB 0.886 29.534 28.738 -0.151 0.000 1.228 224 Q HN 0.816 nan 8.270 nan 0.000 0.449 225 G N 2.558 111.160 108.800 -0.330 0.000 2.377 225 G HA2 0.258 4.234 3.960 0.027 0.000 0.297 225 G HA3 0.258 4.234 3.960 0.027 0.000 0.297 225 G C -1.375 173.289 174.900 -0.392 0.000 1.547 225 G CA -0.961 43.800 45.100 -0.565 0.000 0.833 225 G HN 0.377 nan 8.290 nan 0.000 0.583 226 F N 0.871 120.638 119.950 -0.305 0.000 2.579 226 F HA 0.044 4.587 4.527 0.027 0.000 0.397 226 F C 1.587 177.349 175.800 -0.063 0.000 1.027 226 F CA 0.409 58.246 58.000 -0.272 0.000 1.217 226 F CB 0.126 38.725 39.000 -0.669 0.000 0.986 226 F HN 0.537 nan 8.300 nan 0.000 0.551 227 N N 1.711 120.523 118.700 0.188 0.000 2.173 227 N HA -0.046 4.710 4.740 0.027 0.000 0.184 227 N C -0.122 175.522 175.510 0.224 0.000 1.025 227 N CA 0.959 54.106 53.050 0.161 0.000 0.852 227 N CB 0.027 38.577 38.487 0.105 0.000 0.998 227 N HN 0.619 nan 8.380 nan 0.000 0.427 228 K N -1.225 119.326 120.400 0.252 0.000 2.400 228 K HA 0.559 4.896 4.320 0.027 0.000 0.246 228 K C 0.805 177.625 176.600 0.367 0.000 0.995 228 K CA -0.834 55.601 56.287 0.247 0.000 0.840 228 K CB 1.520 34.108 32.500 0.146 0.000 1.293 228 K HN -0.106 nan 8.250 nan 0.000 0.445 229 G N 0.938 109.930 108.800 0.320 0.000 2.513 229 G HA2 -0.382 3.595 3.960 0.027 0.000 0.219 229 G HA3 -0.382 3.595 3.960 0.027 0.000 0.219 229 G C 1.014 176.088 174.900 0.290 0.000 1.160 229 G CA 1.711 47.032 45.100 0.369 0.000 0.767 229 G HN 0.974 nan 8.290 nan 0.000 0.571 230 D N 0.323 120.836 120.400 0.190 0.000 2.221 230 D HA -0.104 4.552 4.640 0.027 0.000 0.204 230 D C 1.733 178.126 176.300 0.155 0.000 0.982 230 D CA 1.281 55.394 54.000 0.187 0.000 0.857 230 D CB -0.102 40.775 40.800 0.129 0.000 0.934 230 D HN 0.234 nan 8.370 nan 0.000 0.475 231 D N -0.510 119.950 120.400 0.100 0.000 2.144 231 D HA -0.161 4.495 4.640 0.027 0.000 0.199 231 D C 1.597 177.706 176.300 -0.318 0.000 0.984 231 D CA 0.594 54.604 54.000 0.017 0.000 0.834 231 D CB -0.420 40.471 40.800 0.152 0.000 0.955 231 D HN 0.324 nan 8.370 nan 0.000 0.465 232 F N 0.645 120.140 119.950 -0.759 0.000 2.234 232 F HA -0.041 4.501 4.527 0.024 0.000 0.296 232 F C 1.961 177.488 175.800 -0.455 0.000 1.089 232 F CA 0.339 57.629 58.000 -1.183 0.000 1.343 232 F CB -0.479 37.976 39.000 -0.909 0.000 1.040 232 F HN -0.142 nan 8.300 nan 0.000 0.498 233 F N 1.559 121.323 119.950 -0.310 0.000 2.102 233 F HA -0.165 4.367 4.527 0.008 0.000 0.298 233 F C 2.263 177.886 175.800 -0.294 0.000 1.105 233 F CA 2.053 59.878 58.000 -0.292 0.000 1.239 233 F CB -0.594 38.340 39.000 -0.111 0.000 0.991 233 F HN -0.079 nan 8.300 nan 0.000 0.474 234 E N -0.613 119.330 120.200 -0.427 0.000 2.106 234 E HA -0.244 4.123 4.350 0.027 0.000 0.192 234 E C 2.118 178.478 176.600 -0.401 0.000 0.984 234 E CA 1.301 57.420 56.400 -0.468 0.000 0.806 234 E CB -1.012 28.605 29.700 -0.137 0.000 0.750 234 E HN 0.589 nan 8.360 nan 0.000 0.458 235 Y N 1.427 121.480 120.300 -0.412 0.000 2.128 235 Y HA -0.193 4.370 4.550 0.022 0.000 0.284 235 Y C 2.286 177.914 175.900 -0.454 0.000 1.154 235 Y CA 1.450 59.359 58.100 -0.319 0.000 1.149 235 Y CB -0.266 38.083 38.460 -0.186 0.000 0.976 235 Y HN -0.061 nan 8.280 nan 0.000 0.505 236 L N 0.048 120.878 121.223 -0.654 0.000 2.056 236 L HA -0.223 4.133 4.340 0.027 0.000 0.207 236 L C 2.554 178.999 176.870 -0.709 0.000 1.078 236 L CA 1.854 56.125 54.840 -0.949 0.000 0.749 236 L CB -0.607 40.390 42.059 -1.769 0.000 0.901 236 L HN 0.136 nan 8.230 nan 0.000 0.433 237 K N 0.232 120.209 120.400 -0.705 0.000 2.032 237 K HA -0.236 4.101 4.320 0.027 0.000 0.209 237 K C 1.702 178.155 176.600 -0.245 0.000 1.048 237 K CA 2.012 57.995 56.287 -0.507 0.000 0.927 237 K CB -0.086 31.733 32.500 -1.135 0.000 0.712 237 K HN 0.194 nan 8.250 nan 0.000 0.441 238 D N 0.498 120.702 120.400 -0.327 0.000 2.104 238 D HA -0.165 4.491 4.640 0.027 0.000 0.194 238 D C 1.880 178.071 176.300 -0.181 0.000 0.994 238 D CA 1.548 55.412 54.000 -0.226 0.000 0.830 238 D CB -0.386 40.244 40.800 -0.284 0.000 0.959 238 D HN 0.421 nan 8.370 nan 0.000 0.452 239 A N 0.402 123.055 122.820 -0.278 0.000 1.908 239 A HA -0.213 4.124 4.320 0.027 0.000 0.218 239 A C 2.169 179.719 177.584 -0.057 0.000 1.181 239 A CA 1.298 53.209 52.037 -0.210 0.000 0.627 239 A CB -1.067 17.765 19.000 -0.280 0.000 0.818 239 A HN 0.263 nan 8.150 nan 0.000 0.445 240 F N 1.134 121.027 119.950 -0.094 0.000 2.075 240 F HA -0.194 4.351 4.527 0.029 0.000 0.297 240 F C 1.912 177.723 175.800 0.018 0.000 1.113 240 F CA 2.223 60.229 58.000 0.009 0.000 1.218 240 F CB -0.280 38.809 39.000 0.148 0.000 0.984 240 F HN 0.241 nan 8.300 nan 0.000 0.472 241 D N 0.040 120.616 120.400 0.293 0.000 2.104 241 D HA -0.181 4.475 4.640 0.027 0.000 0.194 241 D C 2.509 178.869 176.300 0.101 0.000 0.994 241 D CA 1.860 56.003 54.000 0.237 0.000 0.830 241 D CB -0.709 40.206 40.800 0.191 0.000 0.959 241 D HN 0.234 nan 8.370 nan 0.000 0.452 242 V N 0.764 120.693 119.914 0.024 0.000 2.307 242 V HA -0.185 3.952 4.120 0.027 0.000 0.245 242 V C 2.635 178.708 176.094 -0.035 0.000 1.045 242 V CA 1.086 63.381 62.300 -0.009 0.000 1.024 242 V CB -0.440 31.360 31.823 -0.039 0.000 0.651 242 V HN 0.186 nan 8.190 nan 0.000 0.449 243 L N -1.504 119.674 121.223 -0.074 0.000 2.056 243 L HA -0.192 4.165 4.340 0.027 0.000 0.207 243 L C 2.495 179.292 176.870 -0.121 0.000 1.078 243 L CA 1.817 56.595 54.840 -0.103 0.000 0.749 243 L CB -0.621 41.360 42.059 -0.131 0.000 0.901 243 L HN 0.360 nan 8.230 nan 0.000 0.433 244 Y N 0.595 120.690 120.300 -0.342 0.000 2.181 244 Y HA -0.260 4.307 4.550 0.029 0.000 0.288 244 Y C 2.480 178.298 175.900 -0.136 0.000 1.146 244 Y CA 1.199 59.095 58.100 -0.341 0.000 1.164 244 Y CB -0.266 37.896 38.460 -0.498 0.000 0.982 244 Y HN 0.113 nan 8.280 nan 0.000 0.515 245 A N 0.054 122.876 122.820 0.004 0.000 1.902 245 A HA -0.194 4.143 4.320 0.027 0.000 0.217 245 A C 2.077 179.614 177.584 -0.079 0.000 1.181 245 A CA 1.838 53.862 52.037 -0.022 0.000 0.623 245 A CB -0.686 18.337 19.000 0.038 0.000 0.818 245 A HN 0.595 nan 8.150 nan 0.000 0.443 246 E N -0.732 119.422 120.200 -0.077 0.000 2.204 246 E HA -0.111 4.256 4.350 0.027 0.000 0.195 246 E C 1.889 178.413 176.600 -0.125 0.000 0.990 246 E CA 0.634 56.984 56.400 -0.085 0.000 0.821 246 E CB -0.297 29.360 29.700 -0.071 0.000 0.750 246 E HN 0.626 nan 8.360 nan 0.000 0.477 247 G N 0.739 109.437 108.800 -0.171 0.000 2.679 247 G HA2 -0.085 3.892 3.960 0.027 0.000 0.212 247 G HA3 -0.085 3.892 3.960 0.027 0.000 0.212 247 G C 1.531 176.311 174.900 -0.200 0.000 1.137 247 G CA 0.511 45.491 45.100 -0.200 0.000 0.787 247 G HN 0.285 nan 8.290 nan 0.000 0.534 248 A N 1.108 123.816 122.820 -0.186 0.000 1.978 248 A HA 0.012 4.348 4.320 0.027 0.000 0.220 248 A C 2.092 179.637 177.584 -0.065 0.000 1.170 248 A CA 2.229 54.189 52.037 -0.129 0.000 0.636 248 A CB -0.124 18.815 19.000 -0.101 0.000 0.810 248 A HN 0.541 nan 8.150 nan 0.000 0.448 249 E N -2.063 118.095 120.200 -0.070 0.000 2.414 249 E HA 0.478 4.845 4.350 0.027 0.000 0.208 249 E C 0.427 176.974 176.600 -0.087 0.000 0.820 249 E CA 0.655 57.036 56.400 -0.030 0.000 1.143 249 E CB 0.134 29.821 29.700 -0.022 0.000 1.150 249 E HN 0.366 nan 8.360 nan 0.000 0.540 250 A N 1.682 124.394 122.820 -0.180 0.000 2.943 250 A HA 0.545 4.881 4.320 0.027 0.000 0.327 250 A C -2.790 174.601 177.584 -0.321 0.000 1.141 250 A CA -1.574 50.291 52.037 -0.287 0.000 0.773 250 A CB 0.431 19.331 19.000 -0.167 0.000 1.143 250 A HN 0.050 nan 8.150 nan 0.000 0.463 251 P HA 0.287 nan 4.420 nan 0.000 0.269 251 P C -0.205 177.040 177.300 -0.093 0.000 1.209 251 P CA 0.208 63.165 63.100 -0.238 0.000 0.776 251 P CB 0.949 32.491 31.700 -0.264 0.000 0.876 252 K N 1.596 122.098 120.400 0.171 0.000 2.137 252 K HA 0.678 5.015 4.320 0.027 0.000 0.251 252 K C -0.070 176.785 176.600 0.424 0.000 1.048 252 K CA -0.741 55.701 56.287 0.257 0.000 0.873 252 K CB 0.969 33.521 32.500 0.086 0.000 1.442 252 K HN 0.551 nan 8.250 nan 0.000 0.467 253 M N -0.287 119.460 119.600 0.246 0.000 2.727 253 M HA 0.703 5.200 4.480 0.027 0.000 0.300 253 M C -1.421 174.855 176.300 -0.039 0.000 1.246 253 M CA -1.152 54.169 55.300 0.035 0.000 0.835 253 M CB 2.062 34.655 32.600 -0.011 0.000 1.755 253 M HN 0.303 nan 8.290 nan 0.000 0.473 254 L N 1.151 122.302 121.223 -0.121 0.000 2.470 254 L HA 0.643 4.999 4.340 0.027 0.000 0.268 254 L C -1.375 175.390 176.870 -0.175 0.000 0.964 254 L CA 0.104 54.870 54.840 -0.123 0.000 0.839 254 L CB 2.586 44.574 42.059 -0.117 0.000 1.276 254 L HN 0.914 nan 8.230 nan 0.000 0.403 255 S N 5.016 120.629 115.700 -0.145 0.000 2.585 255 S HA 0.756 5.243 4.470 0.027 0.000 0.277 255 S C -0.462 174.014 174.600 -0.207 0.000 1.241 255 S CA -0.270 57.833 58.200 -0.163 0.000 1.041 255 S CB 1.120 64.287 63.200 -0.055 0.000 0.987 255 S HN 0.435 nan 8.310 nan 0.000 0.512 256 I N 2.074 122.502 120.570 -0.236 0.000 2.448 256 I HA 0.369 4.555 4.170 0.027 0.000 0.281 256 I C 0.647 176.774 176.117 0.016 0.000 1.027 256 I CA -0.111 61.102 61.300 -0.145 0.000 1.111 256 I CB 1.220 39.055 38.000 -0.275 0.000 1.236 256 I HN 0.701 nan 8.210 nan 0.000 0.452 257 G N 6.878 115.699 108.800 0.036 0.000 2.390 257 G HA2 0.689 4.666 3.960 0.027 0.000 0.270 257 G HA3 0.689 4.666 3.960 0.027 0.000 0.270 257 G C -0.647 174.366 174.900 0.189 0.000 1.211 257 G CA -0.245 44.916 45.100 0.102 0.000 0.842 257 G HN 0.455 nan 8.290 nan 0.000 0.519 258 L N 1.458 122.722 121.223 0.068 0.000 2.409 258 L HA 0.508 4.864 4.340 0.027 0.000 0.262 258 L C -1.068 175.741 176.870 -0.102 0.000 0.992 258 L CA -1.141 53.775 54.840 0.126 0.000 0.817 258 L CB 2.734 44.905 42.059 0.187 0.000 1.350 258 L HN 0.537 nan 8.230 nan 0.000 0.411 259 H N -0.769 118.298 119.070 -0.005 0.000 2.667 259 H HA 0.289 4.861 4.556 0.027 0.000 0.353 259 H C 0.089 175.364 175.328 -0.088 0.000 1.072 259 H CA -0.746 55.253 56.048 -0.082 0.000 1.214 259 H CB 1.885 31.559 29.762 -0.147 0.000 1.600 259 H HN 0.606 nan 8.280 nan 0.000 0.527 260 C N 1.450 120.740 119.300 -0.016 0.000 2.398 260 C HA -0.167 4.309 4.460 0.027 0.000 0.276 260 C C 2.485 177.469 174.990 -0.011 0.000 1.222 260 C CA 1.666 60.668 59.018 -0.026 0.000 1.746 260 C CB -0.620 27.089 27.740 -0.052 0.000 2.039 260 C HN 0.866 nan 8.230 nan 0.000 0.470 261 R N 0.550 121.001 120.500 -0.082 0.000 2.307 261 R HA 0.087 4.444 4.340 0.027 0.000 0.199 261 R C 1.407 177.668 176.300 -0.064 0.000 1.000 261 R CA 1.080 57.145 56.100 -0.058 0.000 1.023 261 R CB -0.251 29.865 30.300 -0.307 0.000 0.908 261 R HN 0.460 nan 8.270 nan 0.000 0.473 262 L N -0.446 120.733 121.223 -0.073 0.000 2.630 262 L HA 0.179 4.536 4.340 0.027 0.000 0.180 262 L C 1.987 178.774 176.870 -0.138 0.000 1.221 262 L CA -0.097 54.667 54.840 -0.126 0.000 0.853 262 L CB -0.269 41.715 42.059 -0.125 0.000 1.172 262 L HN 0.010 nan 8.230 nan 0.000 0.508 263 I N 0.884 121.417 120.570 -0.061 0.000 3.001 263 I HA -0.047 4.140 4.170 0.027 0.000 0.268 263 I C 2.121 178.246 176.117 0.013 0.000 1.267 263 I CA 0.758 62.026 61.300 -0.053 0.000 1.472 263 I CB -0.176 37.875 38.000 0.086 0.000 1.089 263 I HN 0.207 nan 8.210 nan 0.000 0.468 264 G N 0.674 109.509 108.800 0.058 0.000 2.462 264 G HA2 -0.170 3.807 3.960 0.027 0.000 0.220 264 G HA3 -0.170 3.807 3.960 0.027 0.000 0.220 264 G C 1.089 176.119 174.900 0.217 0.000 1.121 264 G CA 0.024 45.202 45.100 0.130 0.000 0.758 264 G HN 0.152 nan 8.290 nan 0.000 0.559 265 R N 0.552 121.135 120.500 0.138 0.000 2.570 265 R HA 0.100 4.457 4.340 0.027 0.000 0.277 265 R C -1.297 175.005 176.300 0.004 0.000 1.039 265 R CA -1.668 54.452 56.100 0.034 0.000 1.065 265 R CB 0.793 30.985 30.300 -0.180 0.000 0.964 265 R HN 0.098 nan 8.270 nan 0.000 0.428 266 P HA -0.178 nan 4.420 nan 0.000 0.215 266 P C 0.924 178.207 177.300 -0.028 0.000 1.157 266 P CA 1.645 64.754 63.100 0.015 0.000 0.874 266 P CB 0.041 31.757 31.700 0.028 0.000 0.790 267 A N -0.164 122.620 122.820 -0.059 0.000 2.042 267 A HA -0.243 4.094 4.320 0.027 0.000 0.222 267 A C 2.255 179.772 177.584 -0.111 0.000 1.167 267 A CA 1.785 53.776 52.037 -0.077 0.000 0.649 267 A CB -0.963 17.981 19.000 -0.095 0.000 0.809 267 A HN 0.178 nan 8.150 nan 0.000 0.457 268 R N -2.085 118.308 120.500 -0.178 0.000 2.195 268 R HA 0.229 4.586 4.340 0.027 0.000 0.197 268 R C 1.995 178.255 176.300 -0.068 0.000 0.990 268 R CA 0.508 56.444 56.100 -0.273 0.000 1.048 268 R CB -0.395 29.531 30.300 -0.623 0.000 0.997 268 R HN 0.429 nan 8.270 nan 0.000 0.502 269 L N 1.503 122.709 121.223 -0.028 0.000 2.081 269 L HA -0.192 4.164 4.340 0.027 0.000 0.212 269 L C 2.330 179.224 176.870 0.039 0.000 1.080 269 L CA 1.892 56.752 54.840 0.034 0.000 0.754 269 L CB -0.417 41.663 42.059 0.035 0.000 0.893 269 L HN 0.165 nan 8.230 nan 0.000 0.433 270 A N -0.523 122.308 122.820 0.018 0.000 1.903 270 A HA -0.275 4.062 4.320 0.027 0.000 0.219 270 A C 2.444 180.035 177.584 0.012 0.000 1.191 270 A CA 2.281 54.319 52.037 0.003 0.000 0.638 270 A CB -1.259 17.735 19.000 -0.010 0.000 0.823 270 A HN 0.587 nan 8.150 nan 0.000 0.451 271 A N -0.989 121.879 122.820 0.079 0.000 1.930 271 A HA 0.053 4.390 4.320 0.027 0.000 0.217 271 A C 2.115 179.827 177.584 0.212 0.000 1.175 271 A CA 1.621 53.745 52.037 0.144 0.000 0.627 271 A CB -0.539 18.633 19.000 0.287 0.000 0.815 271 A HN 0.733 nan 8.150 nan 0.000 0.443 272 L N 0.020 121.389 121.223 0.243 0.000 2.046 272 L HA -0.197 4.159 4.340 0.027 0.000 0.208 272 L C 2.521 179.427 176.870 0.061 0.000 1.077 272 L CA 2.722 57.709 54.840 0.245 0.000 0.747 272 L CB -0.743 41.468 42.059 0.254 0.000 0.896 272 L HN 0.617 nan 8.230 nan 0.000 0.432 273 Q N -0.754 119.021 119.800 -0.041 0.000 2.084 273 Q HA -0.234 4.123 4.340 0.027 0.000 0.202 273 Q C 2.365 178.249 176.000 -0.193 0.000 0.978 273 Q CA 1.676 57.373 55.803 -0.176 0.000 0.844 273 Q CB -0.132 28.556 28.738 -0.083 0.000 0.898 273 Q HN 0.471 nan 8.270 nan 0.000 0.426 274 R N -0.617 119.816 120.500 -0.112 0.000 2.081 274 R HA -0.146 4.211 4.340 0.027 0.000 0.235 274 R C 2.154 178.480 176.300 0.044 0.000 1.131 274 R CA 1.565 57.551 56.100 -0.191 0.000 0.960 274 R CB -0.395 29.602 30.300 -0.505 0.000 0.856 274 R HN 0.321 nan 8.270 nan 0.000 0.436 275 F N 1.346 121.381 119.950 0.142 0.000 2.102 275 F HA -0.133 4.407 4.527 0.022 0.000 0.298 275 F C 1.899 177.746 175.800 0.079 0.000 1.105 275 F CA 1.250 59.396 58.000 0.244 0.000 1.239 275 F CB -0.284 38.790 39.000 0.124 0.000 0.991 275 F HN -0.104 nan 8.300 nan 0.000 0.474 276 I N 0.391 120.810 120.570 -0.252 0.000 2.194 276 I HA -0.338 3.849 4.170 0.027 0.000 0.246 276 I C 2.257 178.014 176.117 -0.599 0.000 1.093 276 I CA 1.937 62.907 61.300 -0.549 0.000 1.355 276 I CB -0.538 36.940 38.000 -0.870 0.000 1.046 276 I HN 0.229 nan 8.210 nan 0.000 0.413 277 E N -0.335 119.554 120.200 -0.518 0.000 2.072 277 E HA -0.258 4.109 4.350 0.027 0.000 0.191 277 E C 2.041 178.540 176.600 -0.168 0.000 0.985 277 E CA 1.294 57.496 56.400 -0.331 0.000 0.801 277 E CB -0.238 29.348 29.700 -0.191 0.000 0.750 277 E HN 0.462 nan 8.360 nan 0.000 0.452 278 Y N 1.464 121.618 120.300 -0.242 0.000 2.070 278 Y HA -0.299 4.273 4.550 0.037 0.000 0.280 278 Y C 2.318 178.006 175.900 -0.354 0.000 1.148 278 Y CA 1.721 59.698 58.100 -0.205 0.000 1.125 278 Y CB -0.640 37.776 38.460 -0.073 0.000 0.975 278 Y HN 0.010 nan 8.280 nan 0.000 0.492 279 A N 0.648 123.073 122.820 -0.659 0.000 1.892 279 A HA -0.251 4.086 4.320 0.027 0.000 0.218 279 A C 2.228 179.752 177.584 -0.100 0.000 1.188 279 A CA 2.208 53.813 52.037 -0.720 0.000 0.631 279 A CB -0.678 17.981 19.000 -0.569 0.000 0.822 279 A HN 0.420 nan 8.150 nan 0.000 0.447 280 K N 0.475 120.872 120.400 -0.006 0.000 2.281 280 K HA -0.110 4.226 4.320 0.027 0.000 0.203 280 K C 2.155 178.769 176.600 0.023 0.000 1.046 280 K CA 1.447 57.781 56.287 0.079 0.000 0.938 280 K CB -0.480 31.968 32.500 -0.086 0.000 0.737 280 K HN 0.712 nan 8.250 nan 0.000 0.458 281 S N 0.082 115.724 115.700 -0.097 0.000 2.561 281 S HA -0.042 4.445 4.470 0.027 0.000 0.225 281 S C 0.596 175.023 174.600 -0.290 0.000 0.977 281 S CA -0.088 57.999 58.200 -0.188 0.000 0.926 281 S CB -0.331 62.701 63.200 -0.280 0.000 0.769 281 S HN 0.218 nan 8.310 nan 0.000 0.533 282 H N 1.610 120.555 119.070 -0.208 0.000 2.458 282 H HA 0.402 4.973 4.556 0.025 0.000 0.330 282 H C -0.188 175.175 175.328 0.058 0.000 1.111 282 H CA -0.562 55.403 56.048 -0.138 0.000 1.245 282 H CB 0.935 30.498 29.762 -0.331 0.000 1.456 282 H HN 0.442 nan 8.280 nan 0.000 0.488 283 E N 1.275 121.610 120.200 0.225 0.000 2.374 283 E HA 0.025 4.391 4.350 0.027 0.000 0.260 283 E C -0.047 176.757 176.600 0.339 0.000 1.101 283 E CA -0.394 56.150 56.400 0.241 0.000 0.907 283 E CB 0.763 30.569 29.700 0.177 0.000 1.014 283 E HN 0.545 nan 8.360 nan 0.000 0.427 284 Q N -0.960 118.998 119.800 0.263 0.000 2.478 284 Q HA -0.165 4.192 4.340 0.027 0.000 0.286 284 Q C -1.403 174.765 176.000 0.280 0.000 1.299 284 Q CA -0.095 55.856 55.803 0.247 0.000 0.826 284 Q CB -1.112 27.743 28.738 0.195 0.000 1.199 284 Q HN 0.180 nan 8.270 nan 0.000 0.451 285 V N 0.585 120.635 119.914 0.227 0.000 2.417 285 V HA 0.367 4.503 4.120 0.027 0.000 0.291 285 V C -0.265 175.828 176.094 -0.002 0.000 1.024 285 V CA -0.537 61.784 62.300 0.035 0.000 0.861 285 V CB 1.051 32.783 31.823 -0.152 0.000 0.985 285 V HN 0.365 nan 8.190 nan 0.000 0.436 286 W N 7.078 128.216 121.300 -0.269 0.000 2.367 286 W HA 0.577 5.253 4.660 0.027 0.000 0.329 286 W C -0.869 175.489 176.519 -0.267 0.000 1.066 286 W CA -1.943 55.281 57.345 -0.202 0.000 1.435 286 W CB 0.460 29.772 29.460 -0.247 0.000 1.296 286 W HN 0.412 nan 8.180 nan 0.000 0.401 287 F N 5.238 125.174 119.950 -0.023 0.000 2.421 287 F HA 0.426 4.968 4.527 0.025 0.000 0.358 287 F C 0.971 176.540 175.800 -0.385 0.000 1.115 287 F CA 0.000 57.938 58.000 -0.104 0.000 1.160 287 F CB 1.136 40.185 39.000 0.080 0.000 1.123 287 F HN 0.089 nan 8.300 nan 0.000 0.508 288 T N 3.107 117.430 114.554 -0.386 0.000 2.787 288 T HA 0.591 4.957 4.350 0.027 0.000 0.297 288 T C -0.698 173.797 174.700 -0.342 0.000 1.221 288 T CA -0.891 60.834 62.100 -0.625 0.000 1.006 288 T CB 1.199 69.076 68.868 -1.651 0.000 1.328 288 T HN 0.560 nan 8.240 nan 0.000 0.509 289 R N 0.799 121.127 120.500 -0.287 0.000 2.668 289 R HA 0.537 4.893 4.340 0.027 0.000 0.279 289 R C 1.317 177.492 176.300 -0.209 0.000 0.976 289 R CA -0.890 55.113 56.100 -0.162 0.000 0.978 289 R CB 1.067 31.342 30.300 -0.042 0.000 1.133 289 R HN 0.559 nan 8.270 nan 0.000 0.484 290 R N 0.398 120.793 120.500 -0.176 0.000 2.115 290 R HA -0.108 4.248 4.340 0.027 0.000 0.230 290 R C 2.007 178.083 176.300 -0.374 0.000 1.111 290 R CA 0.953 56.865 56.100 -0.312 0.000 0.976 290 R CB -0.270 29.844 30.300 -0.311 0.000 0.870 290 R HN 0.364 nan 8.270 nan 0.000 0.445 291 V N 1.875 121.743 119.914 -0.076 0.000 2.490 291 V HA -0.214 3.923 4.120 0.027 0.000 0.250 291 V C 1.074 177.232 176.094 0.108 0.000 1.061 291 V CA 2.005 64.370 62.300 0.108 0.000 1.064 291 V CB -0.204 31.773 31.823 0.257 0.000 0.670 291 V HN 0.257 nan 8.190 nan 0.000 0.461 292 D N -0.032 120.413 120.400 0.076 0.000 2.149 292 D HA -0.086 4.570 4.640 0.027 0.000 0.201 292 D C 2.041 178.536 176.300 0.325 0.000 0.972 292 D CA 1.525 55.639 54.000 0.190 0.000 0.835 292 D CB -0.181 40.694 40.800 0.125 0.000 0.966 292 D HN 0.483 nan 8.370 nan 0.000 0.476 293 I N 1.266 121.913 120.570 0.128 0.000 2.286 293 I HA -0.259 3.928 4.170 0.027 0.000 0.248 293 I C 2.430 178.781 176.117 0.390 0.000 1.115 293 I CA 0.984 62.463 61.300 0.298 0.000 1.392 293 I CB -0.115 37.884 38.000 -0.001 0.000 1.065 293 I HN -0.069 nan 8.210 nan 0.000 0.418 294 A N 0.767 123.687 122.820 0.167 0.000 1.873 294 A HA -0.168 4.168 4.320 0.027 0.000 0.215 294 A C 2.391 180.258 177.584 0.472 0.000 1.186 294 A CA 1.294 53.465 52.037 0.224 0.000 0.616 294 A CB -0.478 18.596 19.000 0.123 0.000 0.823 294 A HN 0.292 nan 8.150 nan 0.000 0.442 295 R N -1.689 119.049 120.500 0.397 0.000 2.092 295 R HA -0.132 4.225 4.340 0.027 0.000 0.231 295 R C 2.232 178.798 176.300 0.443 0.000 1.119 295 R CA 1.532 57.855 56.100 0.373 0.000 0.970 295 R CB -0.556 29.902 30.300 0.265 0.000 0.864 295 R HN 0.812 nan 8.270 nan 0.000 0.440 296 H N -0.058 119.263 119.070 0.417 0.000 2.352 296 H HA -0.205 4.368 4.556 0.028 0.000 0.299 296 H C 1.844 177.421 175.328 0.416 0.000 1.097 296 H CA 1.989 58.281 56.048 0.407 0.000 1.311 296 H CB -0.157 29.926 29.762 0.536 0.000 1.377 296 H HN 0.297 nan 8.280 nan 0.000 0.504 297 W N 1.089 122.607 121.300 0.365 0.000 2.355 297 W HA -0.228 4.448 4.660 0.027 0.000 0.309 297 W C 2.124 178.836 176.519 0.321 0.000 1.206 297 W CA 1.887 59.386 57.345 0.255 0.000 1.284 297 W CB -0.617 28.871 29.460 0.047 0.000 1.145 297 W HN 0.431 nan 8.180 nan 0.000 0.502 298 H N -0.250 119.147 119.070 0.545 0.000 2.289 298 H HA -0.223 4.349 4.556 0.027 0.000 0.294 298 H C 2.194 177.664 175.328 0.238 0.000 1.095 298 H CA 2.446 58.801 56.048 0.512 0.000 1.256 298 H CB -0.719 29.290 29.762 0.412 0.000 1.359 298 H HN 0.159 nan 8.280 nan 0.000 0.487 299 A N -0.354 122.611 122.820 0.243 0.000 2.119 299 A HA -0.061 4.276 4.320 0.027 0.000 0.217 299 A C 2.329 179.849 177.584 -0.107 0.000 1.153 299 A CA 1.609 53.684 52.037 0.063 0.000 0.692 299 A CB -0.120 18.901 19.000 0.037 0.000 0.799 299 A HN 0.374 nan 8.150 nan 0.000 0.458 300 T N -1.830 112.581 114.554 -0.238 0.000 3.038 300 T HA 0.153 4.520 4.350 0.027 0.000 0.244 300 T C 0.399 174.738 174.700 -0.602 0.000 1.016 300 T CA 0.401 62.216 62.100 -0.476 0.000 1.098 300 T CB 0.009 68.452 68.868 -0.709 0.000 0.954 300 T HN 0.510 nan 8.240 nan 0.000 0.469 301 H N 1.408 120.284 119.070 -0.323 0.000 2.511 301 H HA 0.268 4.841 4.556 0.027 0.000 0.228 301 H C -2.802 172.654 175.328 0.213 0.000 1.424 301 H CA -1.939 53.986 56.048 -0.205 0.000 1.321 301 H CB 0.581 29.954 29.762 -0.649 0.000 1.720 301 H HN 0.235 nan 8.280 nan 0.000 0.512 302 P HA -0.160 nan 4.420 nan 0.000 0.266 302 P C 0.065 177.369 177.300 0.007 0.000 1.193 302 P CA 0.161 63.356 63.100 0.158 0.000 0.770 302 P CB 0.795 32.526 31.700 0.052 0.000 0.836 303 Y N 3.354 123.280 120.300 -0.623 0.000 2.650 303 Y HA 0.127 4.693 4.550 0.027 0.000 0.342 303 Y C 0.870 176.545 175.900 -0.374 0.000 1.110 303 Y CA -0.030 57.510 58.100 -0.933 0.000 1.438 303 Y CB -0.404 37.221 38.460 -1.391 0.000 1.181 303 Y HN 0.386 nan 8.280 nan 0.000 0.526 304 T N 0.000 114.214 114.554 -0.567 0.000 3.816 304 T HA 0.000 4.366 4.350 0.027 0.000 0.228 304 T CA 0.000 61.819 62.100 -0.468 0.000 1.349 304 T CB 0.000 68.755 68.868 -0.188 0.000 0.612 304 T HN 0.000 nan 8.240 nan 0.000 0.658