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 1we4_1_A DATA FIRST_RESID 27 DATA SEQUENCE NSVQQQLEAL EKSSGGRLGV ALINTADNSQ IXLYRADERF AMcSTSKVMA DATA SEQUENCE AAAVLKQSES DKHLLNQRVE IKKSDLVNYN PIAEKHVNGT MTLAELGAAA DATA SEQUENCE LQYSDNTAMN KLIAHLGGPD KVTAFARSLG DETFRLDRTE PTLNTAIPGD DATA SEQUENCE PRDTTTPLAM AQTLKNLTLG KALAETQRAQ LVTWLKGNTT GSASIRAGLP DATA SEQUENCE KSWVVGDKTG ScXDYGTTND IAVIWPXENH APLVLVTYFT QPEQKAERRR DATA SEQUENCE DILAAAAKIV THGF 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.487 175.510 -0.038 0.000 1.280 27 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 27 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 28 S N -0.342 115.345 115.700 -0.023 0.000 2.608 28 S HA 0.263 4.734 4.470 0.002 0.000 0.261 28 S C 1.549 176.133 174.600 -0.026 0.000 1.314 28 S CA -0.550 57.640 58.200 -0.018 0.000 0.992 28 S CB 0.807 64.007 63.200 -0.000 0.000 0.935 28 S HN 0.261 nan 8.310 nan 0.000 0.564 29 V N 1.357 121.259 119.914 -0.019 0.000 2.407 29 V HA -0.155 3.966 4.120 0.002 0.000 0.248 29 V C 2.895 178.980 176.094 -0.016 0.000 1.055 29 V CA 1.846 64.132 62.300 -0.024 0.000 1.049 29 V CB -1.021 30.800 31.823 -0.003 0.000 0.662 29 V HN 0.776 nan 8.190 nan 0.000 0.455 30 Q N -0.134 119.678 119.800 0.020 0.000 2.084 30 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 30 Q C 2.317 178.336 176.000 0.033 0.000 0.978 30 Q CA 1.744 57.584 55.803 0.061 0.000 0.844 30 Q CB -0.362 28.433 28.738 0.095 0.000 0.898 30 Q HN 0.728 nan 8.270 nan 0.000 0.426 31 Q N 0.096 119.904 119.800 0.013 0.000 2.167 31 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 31 Q C 2.091 178.070 176.000 -0.035 0.000 0.970 31 Q CA 0.983 56.788 55.803 0.003 0.000 0.855 31 Q CB -0.033 28.705 28.738 -0.001 0.000 0.911 31 Q HN 0.487 nan 8.270 nan 0.000 0.438 32 Q N 0.328 120.092 119.800 -0.060 0.000 2.119 32 Q HA -0.084 4.257 4.340 0.002 0.000 0.201 32 Q C 2.140 178.060 176.000 -0.134 0.000 0.972 32 Q CA 0.877 56.627 55.803 -0.087 0.000 0.847 32 Q CB -0.007 28.675 28.738 -0.094 0.000 0.903 32 Q HN 0.377 nan 8.270 nan 0.000 0.433 33 L N 0.544 121.653 121.223 -0.190 0.000 2.056 33 L HA -0.168 4.173 4.340 0.002 0.000 0.207 33 L C 2.485 179.062 176.870 -0.489 0.000 1.078 33 L CA 1.131 55.738 54.840 -0.388 0.000 0.749 33 L CB -0.357 41.377 42.059 -0.542 0.000 0.901 33 L HN 0.302 nan 8.230 nan 0.000 0.433 34 E N 0.356 120.383 120.200 -0.288 0.000 2.077 34 E HA -0.239 4.112 4.350 0.002 0.000 0.193 34 E C 2.209 178.792 176.600 -0.029 0.000 0.989 34 E CA 1.171 57.539 56.400 -0.053 0.000 0.800 34 E CB 0.043 29.822 29.700 0.131 0.000 0.746 34 E HN 0.459 nan 8.360 nan 0.000 0.452 35 A N 1.368 124.159 122.820 -0.048 0.000 1.902 35 A HA -0.151 4.170 4.320 0.002 0.000 0.217 35 A C 2.204 179.763 177.584 -0.041 0.000 1.181 35 A CA 0.876 52.895 52.037 -0.030 0.000 0.623 35 A CB -0.650 18.328 19.000 -0.036 0.000 0.818 35 A HN 0.399 nan 8.150 nan 0.000 0.443 36 L N -0.590 120.581 121.223 -0.086 0.000 2.017 36 L HA -0.216 4.125 4.340 0.002 0.000 0.208 36 L C 2.638 179.483 176.870 -0.041 0.000 1.073 36 L CA 2.378 57.166 54.840 -0.087 0.000 0.745 36 L CB -0.362 41.615 42.059 -0.137 0.000 0.894 36 L HN 0.681 nan 8.230 nan 0.000 0.432 37 E N 0.073 120.257 120.200 -0.025 0.000 2.072 37 E HA -0.305 4.046 4.350 0.002 0.000 0.191 37 E C 2.215 178.890 176.600 0.126 0.000 0.985 37 E CA 1.224 57.689 56.400 0.108 0.000 0.801 37 E CB -0.010 29.799 29.700 0.183 0.000 0.750 37 E HN 0.325 nan 8.360 nan 0.000 0.452 38 K N 0.286 120.737 120.400 0.084 0.000 2.103 38 K HA -0.145 4.176 4.320 0.002 0.000 0.207 38 K C 2.081 178.721 176.600 0.066 0.000 1.048 38 K CA 1.733 58.067 56.287 0.077 0.000 0.930 38 K CB -0.067 32.466 32.500 0.055 0.000 0.716 38 K HN 0.174 nan 8.250 nan 0.000 0.444 39 S N -0.600 115.129 115.700 0.048 0.000 2.503 39 S HA -0.050 4.421 4.470 0.002 0.000 0.217 39 S C 1.850 176.484 174.600 0.056 0.000 0.999 39 S CA 0.638 58.861 58.200 0.038 0.000 0.914 39 S CB 0.244 63.449 63.200 0.009 0.000 0.782 39 S HN 0.374 nan 8.310 nan 0.000 0.520 40 S N 1.503 117.256 115.700 0.089 0.000 2.428 40 S HA 0.265 4.736 4.470 0.002 0.000 0.230 40 S C 1.838 176.589 174.600 0.252 0.000 1.014 40 S CA 0.851 59.137 58.200 0.142 0.000 0.957 40 S CB -1.131 62.178 63.200 0.181 0.000 0.784 40 S HN 1.537 nan 8.310 nan 0.000 0.499 41 G N 0.037 108.961 108.800 0.207 0.000 2.136 41 G HA2 0.084 4.045 3.960 0.002 0.000 0.242 41 G HA3 0.084 4.045 3.960 0.002 0.000 0.242 41 G C 0.345 175.346 174.900 0.168 0.000 0.989 41 G CA 0.092 45.291 45.100 0.165 0.000 0.682 41 G HN 1.314 nan 8.290 nan 0.000 0.522 42 G N -1.356 107.581 108.800 0.229 0.000 2.911 42 G HA2 0.723 4.684 3.960 0.002 0.000 0.299 42 G HA3 0.723 4.684 3.960 0.002 0.000 0.299 42 G C -0.847 174.073 174.900 0.033 0.000 1.283 42 G CA -0.242 44.828 45.100 -0.051 0.000 0.805 42 G HN 0.640 nan 8.290 nan 0.000 0.548 43 R N -0.325 120.086 120.500 -0.148 0.000 2.343 43 R HA 0.616 4.957 4.340 0.002 0.000 0.320 43 R C -1.427 175.104 176.300 0.386 0.000 0.956 43 R CA -0.605 55.568 56.100 0.123 0.000 0.836 43 R CB 1.303 31.608 30.300 0.009 0.000 1.151 43 R HN 0.401 nan 8.270 nan 0.000 0.450 44 L N 3.501 125.062 121.223 0.563 0.000 2.309 44 L HA 0.690 5.031 4.340 0.002 0.000 0.282 44 L C -0.608 176.613 176.870 0.585 0.000 1.036 44 L CA 0.015 55.218 54.840 0.605 0.000 0.806 44 L CB 1.956 44.276 42.059 0.434 0.000 1.220 44 L HN 0.745 nan 8.230 nan 0.000 0.429 45 G N 4.584 113.539 108.800 0.258 0.000 2.626 45 G HA2 0.622 4.583 3.960 0.002 0.000 0.304 45 G HA3 0.622 4.583 3.960 0.002 0.000 0.304 45 G C -1.818 173.069 174.900 -0.021 0.000 1.385 45 G CA -0.368 44.775 45.100 0.072 0.000 0.957 45 G HN 0.532 nan 8.290 nan 0.000 0.504 46 V N 0.901 120.873 119.914 0.097 0.000 2.709 46 V HA 0.858 4.979 4.120 0.002 0.000 0.308 46 V C -0.114 175.989 176.094 0.015 0.000 1.062 46 V CA -0.769 61.547 62.300 0.027 0.000 0.901 46 V CB 1.865 33.734 31.823 0.077 0.000 1.003 46 V HN 1.219 nan 8.190 nan 0.000 0.425 47 A N 5.031 127.820 122.820 -0.052 0.000 2.446 47 A HA 0.807 5.128 4.320 0.002 0.000 0.282 47 A C -1.372 176.184 177.584 -0.047 0.000 1.102 47 A CA -0.317 51.696 52.037 -0.041 0.000 0.737 47 A CB 1.110 20.065 19.000 -0.075 0.000 1.212 47 A HN 0.916 nan 8.150 nan 0.000 0.434 48 L N 3.610 124.826 121.223 -0.012 0.000 2.341 48 L HA 0.791 5.132 4.340 0.002 0.000 0.278 48 L C -1.305 175.550 176.870 -0.025 0.000 1.005 48 L CA -0.735 54.093 54.840 -0.019 0.000 0.818 48 L CB 1.243 43.321 42.059 0.032 0.000 1.259 48 L HN 0.626 nan 8.230 nan 0.000 0.418 49 I N 4.756 125.284 120.570 -0.070 0.000 2.389 49 I HA 0.283 4.454 4.170 0.002 0.000 0.288 49 I C -0.367 175.672 176.117 -0.129 0.000 0.999 49 I CA -0.381 60.874 61.300 -0.076 0.000 1.129 49 I CB 1.668 39.617 38.000 -0.085 0.000 1.288 49 I HN 0.639 nan 8.210 nan 0.000 0.444 50 N N 4.265 122.906 118.700 -0.098 0.000 2.437 50 N HA 0.073 4.814 4.740 0.002 0.000 0.243 50 N C 1.156 176.590 175.510 -0.127 0.000 1.041 50 N CA -0.261 52.688 53.050 -0.168 0.000 0.940 50 N CB 0.955 39.426 38.487 -0.027 0.000 1.133 50 N HN 0.736 nan 8.380 nan 0.000 0.506 51 T N 0.735 115.187 114.554 -0.171 0.000 3.155 51 T HA -0.027 4.324 4.350 0.002 0.000 0.264 51 T C 1.632 176.283 174.700 -0.081 0.000 1.160 51 T CA 0.609 62.636 62.100 -0.121 0.000 1.075 51 T CB -0.030 68.751 68.868 -0.145 0.000 0.921 51 T HN 0.484 nan 8.240 nan 0.000 0.533 52 A N 2.848 125.625 122.820 -0.071 0.000 1.898 52 A HA -0.009 4.312 4.320 0.002 0.000 0.216 52 A C 1.915 179.496 177.584 -0.004 0.000 1.181 52 A CA 1.550 53.574 52.037 -0.022 0.000 0.620 52 A CB -0.325 18.684 19.000 0.015 0.000 0.819 52 A HN 0.740 nan 8.150 nan 0.000 0.442 53 D N -4.530 115.870 120.400 -0.001 0.000 2.539 53 D HA 0.098 4.739 4.640 0.002 0.000 0.232 53 D C 0.309 176.609 176.300 -0.001 0.000 1.256 53 D CA 0.244 54.247 54.000 0.006 0.000 0.810 53 D CB -0.901 39.913 40.800 0.022 0.000 1.090 53 D HN 0.236 nan 8.370 nan 0.000 0.519 54 N N 0.266 118.957 118.700 -0.015 0.000 2.800 54 N HA -0.221 4.520 4.740 0.002 0.000 0.250 54 N C -0.675 174.832 175.510 -0.005 0.000 1.078 54 N CA 0.994 54.032 53.050 -0.019 0.000 0.804 54 N CB -1.475 37.002 38.487 -0.017 0.000 1.135 54 N HN 0.471 nan 8.380 nan 0.000 0.565 55 S N -0.852 114.855 115.700 0.012 0.000 2.593 55 S HA 0.488 4.959 4.470 0.002 0.000 0.269 55 S C 0.072 174.690 174.600 0.030 0.000 1.334 55 S CA -0.279 57.938 58.200 0.028 0.000 1.015 55 S CB 1.611 64.841 63.200 0.051 0.000 0.912 55 S HN 0.328 nan 8.310 nan 0.000 0.541 56 Q N 0.512 120.332 119.800 0.034 0.000 2.421 56 Q HA 0.678 5.019 4.340 0.002 0.000 0.280 56 Q C -0.845 175.186 176.000 0.051 0.000 1.085 56 Q CA -0.729 55.095 55.803 0.034 0.000 0.807 56 Q CB 2.080 30.828 28.738 0.017 0.000 1.405 56 Q HN 0.695 nan 8.270 nan 0.000 0.419 60 Y N 2.670 122.993 120.300 0.038 0.000 2.301 60 Y HA 0.426 4.977 4.550 0.001 0.000 0.325 60 Y C 0.344 176.303 175.900 0.098 0.000 1.103 60 Y CA -0.625 57.512 58.100 0.061 0.000 1.182 60 Y CB 1.234 39.729 38.460 0.059 0.000 1.139 60 Y HN 0.615 nan 8.280 nan 0.000 0.443 61 R N 2.749 123.098 120.500 -0.253 0.000 3.627 61 R HA -0.273 4.068 4.340 0.002 0.000 0.281 61 R C 0.947 177.322 176.300 0.125 0.000 1.140 61 R CA 0.753 56.819 56.100 -0.057 0.000 0.761 61 R CB -1.525 28.805 30.300 0.051 0.000 1.181 61 R HN 0.674 nan 8.270 nan 0.000 0.472 62 A N 0.227 123.090 122.820 0.072 0.000 2.172 62 A HA -0.122 4.199 4.320 0.002 0.000 0.216 62 A C 1.272 178.911 177.584 0.091 0.000 1.154 62 A CA 1.269 53.354 52.037 0.080 0.000 0.701 62 A CB 0.083 19.108 19.000 0.040 0.000 0.789 62 A HN 0.310 nan 8.150 nan 0.000 0.465 63 D N -0.115 120.331 120.400 0.077 0.000 2.402 63 D HA 0.107 4.748 4.640 0.002 0.000 0.216 63 D C -0.155 176.190 176.300 0.077 0.000 1.128 63 D CA 0.081 54.121 54.000 0.065 0.000 0.833 63 D CB 0.323 41.140 40.800 0.028 0.000 0.971 63 D HN 0.572 nan 8.370 nan 0.000 0.503 64 E N 0.959 121.237 120.200 0.129 0.000 2.231 64 E HA 0.321 4.672 4.350 0.002 0.000 0.277 64 E C 0.145 176.830 176.600 0.141 0.000 0.999 64 E CA -0.542 55.898 56.400 0.065 0.000 0.827 64 E CB 1.916 31.608 29.700 -0.012 0.000 1.101 64 E HN -0.129 nan 8.360 nan 0.000 0.393 65 R N 1.867 122.359 120.500 -0.013 0.000 2.490 65 R HA 0.368 4.709 4.340 0.002 0.000 0.280 65 R C -0.777 175.452 176.300 -0.118 0.000 1.077 65 R CA 0.128 56.253 56.100 0.042 0.000 1.065 65 R CB 0.482 30.764 30.300 -0.029 0.000 1.003 65 R HN 0.330 nan 8.270 nan 0.000 0.470 66 F N -0.084 119.872 119.950 0.010 0.000 2.601 66 F HA 0.398 4.926 4.527 0.001 0.000 0.309 66 F C 0.082 175.774 175.800 -0.180 0.000 1.089 66 F CA -1.030 56.922 58.000 -0.080 0.000 0.940 66 F CB 1.592 40.547 39.000 -0.075 0.000 1.273 66 F HN 0.509 nan 8.300 nan 0.000 0.450 67 A N 3.076 125.883 122.820 -0.021 0.000 2.477 67 A HA 0.342 4.663 4.320 0.002 0.000 0.246 67 A C 0.799 178.263 177.584 -0.200 0.000 1.078 67 A CA -0.148 51.832 52.037 -0.095 0.000 0.770 67 A CB 0.272 19.228 19.000 -0.074 0.000 1.011 67 A HN 0.971 nan 8.150 nan 0.000 0.494 68 M N 1.058 120.551 119.600 -0.178 0.000 2.388 68 M HA 0.010 4.491 4.480 0.002 0.000 0.265 68 M C 0.974 177.203 176.300 -0.118 0.000 1.088 68 M CA 0.654 55.837 55.300 -0.195 0.000 1.134 68 M CB -0.806 31.769 32.600 -0.042 0.000 1.384 68 M HN 0.893 nan 8.290 nan 0.000 0.447 69 c N -1.037 117.521 118.600 -0.070 0.000 0.168 69 c HA -0.258 4.313 4.570 0.002 0.000 0.017 69 c C 2.047 176.146 174.090 0.015 0.000 0.171 69 c CA 0.432 56.746 56.329 -0.025 0.000 0.499 69 c CB -1.830 40.663 42.510 -0.029 0.000 3.212 69 c HN 0.538 nan 8.230 nan 0.000 1.118 70 S N 1.038 116.757 115.700 0.031 0.000 2.547 70 S HA -0.082 4.389 4.470 0.002 0.000 0.235 70 S C 1.653 176.309 174.600 0.093 0.000 0.980 70 S CA 1.578 59.816 58.200 0.062 0.000 0.941 70 S CB -0.479 62.755 63.200 0.057 0.000 0.763 70 S HN 0.981 nan 8.310 nan 0.000 0.532 71 T N 0.241 114.858 114.554 0.105 0.000 3.007 71 T HA -0.071 4.280 4.350 0.002 0.000 0.270 71 T C 1.833 176.658 174.700 0.208 0.000 1.107 71 T CA 1.155 63.354 62.100 0.165 0.000 1.118 71 T CB -0.504 68.508 68.868 0.241 0.000 0.889 71 T HN 0.462 nan 8.240 nan 0.000 0.506 72 S N 1.389 117.211 115.700 0.203 0.000 2.481 72 S HA 0.025 4.496 4.470 0.002 0.000 0.231 72 S C 1.851 176.603 174.600 0.254 0.000 0.996 72 S CA 0.262 58.647 58.200 0.308 0.000 0.942 72 S CB -0.435 62.905 63.200 0.234 0.000 0.768 72 S HN 0.570 nan 8.310 nan 0.000 0.520 73 K N 0.903 121.403 120.400 0.167 0.000 2.209 73 K HA 0.009 4.330 4.320 0.002 0.000 0.204 73 K C 1.872 178.542 176.600 0.117 0.000 1.048 73 K CA 1.177 57.536 56.287 0.121 0.000 0.940 73 K CB -0.453 32.097 32.500 0.082 0.000 0.729 73 K HN 0.274 nan 8.250 nan 0.000 0.451 74 V N 1.139 121.139 119.914 0.143 0.000 2.343 74 V HA -0.265 3.856 4.120 0.002 0.000 0.247 74 V C 2.238 178.416 176.094 0.141 0.000 1.051 74 V CA 1.620 64.006 62.300 0.143 0.000 1.036 74 V CB -0.300 31.613 31.823 0.150 0.000 0.654 74 V HN 0.333 nan 8.190 nan 0.000 0.451 75 M N 0.429 120.109 119.600 0.133 0.000 2.175 75 M HA -0.032 4.449 4.480 0.002 0.000 0.264 75 M C 2.035 178.399 176.300 0.106 0.000 1.063 75 M CA 2.037 57.384 55.300 0.079 0.000 1.119 75 M CB -0.653 31.811 32.600 -0.227 0.000 1.377 75 M HN 0.270 nan 8.290 nan 0.000 0.415 76 A N -0.489 122.396 122.820 0.108 0.000 1.898 76 A HA 0.069 4.390 4.320 0.002 0.000 0.216 76 A C 2.330 179.919 177.584 0.007 0.000 1.181 76 A CA 1.859 53.933 52.037 0.062 0.000 0.620 76 A CB -1.358 17.695 19.000 0.088 0.000 0.819 76 A HN 0.581 nan 8.150 nan 0.000 0.442 77 A N -0.170 122.673 122.820 0.038 0.000 1.930 77 A HA 0.192 4.513 4.320 0.002 0.000 0.217 77 A C 2.468 180.104 177.584 0.087 0.000 1.175 77 A CA 1.958 54.029 52.037 0.056 0.000 0.627 77 A CB -0.927 18.109 19.000 0.059 0.000 0.815 77 A HN 1.031 nan 8.150 nan 0.000 0.443 78 A N -0.181 122.684 122.820 0.074 0.000 1.969 78 A HA 0.203 4.524 4.320 0.002 0.000 0.218 78 A C 2.450 179.800 177.584 -0.390 0.000 1.169 78 A CA 1.856 53.921 52.037 0.048 0.000 0.635 78 A CB -0.868 18.291 19.000 0.264 0.000 0.810 78 A HN 1.002 nan 8.150 nan 0.000 0.445 79 A N -0.558 121.808 122.820 -0.756 0.000 1.933 79 A HA 0.007 4.328 4.320 0.002 0.000 0.218 79 A C 2.187 179.440 177.584 -0.552 0.000 1.175 79 A CA 1.762 52.988 52.037 -1.352 0.000 0.628 79 A CB -0.786 17.736 19.000 -0.796 0.000 0.814 79 A HN 0.373 nan 8.150 nan 0.000 0.444 80 V N 0.008 119.786 119.914 -0.227 0.000 2.453 80 V HA -0.202 3.919 4.120 0.002 0.000 0.247 80 V C 2.511 178.579 176.094 -0.044 0.000 1.048 80 V CA 1.664 63.930 62.300 -0.057 0.000 1.049 80 V CB -0.676 31.148 31.823 0.001 0.000 0.672 80 V HN 0.557 nan 8.190 nan 0.000 0.457 81 L N 0.020 121.223 121.223 -0.034 0.000 2.046 81 L HA -0.192 4.149 4.340 0.002 0.000 0.208 81 L C 2.615 179.466 176.870 -0.031 0.000 1.077 81 L CA 1.640 56.478 54.840 -0.002 0.000 0.747 81 L CB -0.574 41.504 42.059 0.032 0.000 0.896 81 L HN 0.298 nan 8.230 nan 0.000 0.432 82 K N 0.496 120.844 120.400 -0.087 0.000 2.057 82 K HA -0.204 4.117 4.320 0.002 0.000 0.207 82 K C 2.050 178.643 176.600 -0.011 0.000 1.049 82 K CA 1.603 57.879 56.287 -0.018 0.000 0.931 82 K CB -0.205 32.301 32.500 0.010 0.000 0.714 82 K HN 0.300 nan 8.250 nan 0.000 0.440 83 Q N -0.058 119.718 119.800 -0.040 0.000 2.084 83 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 83 Q C 2.018 178.029 176.000 0.020 0.000 0.978 83 Q CA 1.867 57.676 55.803 0.010 0.000 0.844 83 Q CB -0.245 28.522 28.738 0.048 0.000 0.898 83 Q HN 0.572 nan 8.270 nan 0.000 0.426 84 S N 0.524 116.229 115.700 0.008 0.000 2.469 84 S HA -0.170 4.301 4.470 0.002 0.000 0.238 84 S C 1.505 176.099 174.600 -0.009 0.000 0.998 84 S CA 1.014 59.215 58.200 0.001 0.000 0.957 84 S CB -0.159 63.036 63.200 -0.007 0.000 0.764 84 S HN 0.328 nan 8.310 nan 0.000 0.514 85 E N 1.341 121.539 120.200 -0.003 0.000 2.204 85 E HA -0.085 4.266 4.350 0.002 0.000 0.195 85 E C 1.716 178.314 176.600 -0.003 0.000 0.990 85 E CA 1.349 57.747 56.400 -0.004 0.000 0.821 85 E CB -0.098 29.608 29.700 0.010 0.000 0.750 85 E HN 0.861 nan 8.360 nan 0.000 0.477 86 S N -0.499 115.204 115.700 0.006 0.000 2.578 86 S HA 0.085 4.556 4.470 0.002 0.000 0.231 86 S C -0.025 174.582 174.600 0.011 0.000 0.994 86 S CA -0.503 57.702 58.200 0.009 0.000 0.956 86 S CB 0.650 63.861 63.200 0.019 0.000 0.870 86 S HN -0.027 nan 8.310 nan 0.000 0.494 87 D N 2.136 122.539 120.400 0.006 0.000 2.336 87 D HA 0.216 4.857 4.640 0.002 0.000 0.248 87 D C 0.729 177.010 176.300 -0.031 0.000 1.326 87 D CA -0.428 53.582 54.000 0.016 0.000 0.973 87 D CB 1.391 42.222 40.800 0.052 0.000 1.255 87 D HN 0.306 nan 8.370 nan 0.000 0.558 88 K N 1.450 121.779 120.400 -0.117 0.000 2.360 88 K HA -0.117 4.204 4.320 0.002 0.000 0.201 88 K C 0.366 176.785 176.600 -0.301 0.000 1.046 88 K CA 1.181 57.325 56.287 -0.239 0.000 0.945 88 K CB -0.111 32.182 32.500 -0.346 0.000 0.750 88 K HN 0.366 nan 8.250 nan 0.000 0.464 89 H N -0.612 118.459 119.070 0.001 0.000 2.586 89 H HA 0.142 4.699 4.556 0.002 0.000 0.273 89 H C 1.385 176.710 175.328 -0.005 0.000 0.997 89 H CA -0.271 55.776 56.048 -0.001 0.000 1.177 89 H CB 0.535 30.298 29.762 0.002 0.000 1.471 89 H HN 0.016 nan 8.280 nan 0.000 0.538 90 L N 0.696 121.967 121.223 0.079 0.000 1.994 90 L HA -0.142 4.199 4.340 0.002 0.000 0.208 90 L C 1.690 178.557 176.870 -0.005 0.000 1.071 90 L CA 1.627 56.487 54.840 0.034 0.000 0.745 90 L CB -0.499 41.576 42.059 0.026 0.000 0.892 90 L HN 0.308 nan 8.230 nan 0.000 0.431 91 L N -0.296 120.929 121.223 0.004 0.000 2.127 91 L HA -0.206 4.135 4.340 0.002 0.000 0.211 91 L C 1.472 178.351 176.870 0.016 0.000 1.089 91 L CA 1.014 55.863 54.840 0.014 0.000 0.757 91 L CB -0.626 41.450 42.059 0.029 0.000 0.899 91 L HN 0.413 nan 8.230 nan 0.000 0.434 92 N N -0.251 118.462 118.700 0.022 0.000 2.270 92 N HA -0.022 4.719 4.740 0.002 0.000 0.198 92 N C 0.481 175.998 175.510 0.011 0.000 1.117 92 N CA 0.078 53.140 53.050 0.021 0.000 0.845 92 N CB 0.197 38.705 38.487 0.034 0.000 0.980 92 N HN 0.413 nan 8.380 nan 0.000 0.486 93 Q N 1.576 121.377 119.800 0.002 0.000 2.300 93 Q HA 0.011 4.352 4.340 0.002 0.000 0.280 93 Q C -0.268 175.715 176.000 -0.028 0.000 1.033 93 Q CA -0.149 55.649 55.803 -0.008 0.000 0.903 93 Q CB 0.672 29.399 28.738 -0.017 0.000 1.195 93 Q HN -0.079 nan 8.270 nan 0.000 0.386 94 R N 2.605 123.093 120.500 -0.021 0.000 2.491 94 R HA 0.280 4.621 4.340 0.002 0.000 0.283 94 R C -0.964 175.320 176.300 -0.027 0.000 1.072 94 R CA -0.196 55.887 56.100 -0.028 0.000 1.048 94 R CB 0.968 31.256 30.300 -0.020 0.000 0.983 94 R HN 0.449 nan 8.270 nan 0.000 0.450 95 V N 3.904 123.797 119.914 -0.036 0.000 2.483 95 V HA 0.151 4.272 4.120 0.002 0.000 0.297 95 V C 0.063 176.144 176.094 -0.022 0.000 1.027 95 V CA -0.877 61.408 62.300 -0.025 0.000 0.855 95 V CB 2.091 33.893 31.823 -0.035 0.000 0.995 95 V HN 0.583 nan 8.190 nan 0.000 0.424 96 E N 4.531 124.726 120.200 -0.008 0.000 2.360 96 E HA 0.282 4.633 4.350 0.002 0.000 0.269 96 E C -0.736 175.864 176.600 0.001 0.000 1.022 96 E CA -0.262 56.136 56.400 -0.003 0.000 0.887 96 E CB 1.593 31.295 29.700 0.002 0.000 0.990 96 E HN 0.317 nan 8.360 nan 0.000 0.426 97 I N 3.404 123.977 120.570 0.006 0.000 2.354 97 I HA 0.219 4.390 4.170 0.002 0.000 0.286 97 I C 0.324 176.448 176.117 0.012 0.000 1.007 97 I CA -0.625 60.682 61.300 0.011 0.000 1.167 97 I CB 0.758 38.774 38.000 0.026 0.000 1.320 97 I HN 0.181 nan 8.210 nan 0.000 0.458 98 K N 4.140 124.545 120.400 0.009 0.000 2.139 98 K HA 0.344 4.665 4.320 0.002 0.000 0.243 98 K C 1.023 177.625 176.600 0.004 0.000 0.983 98 K CA -0.724 55.567 56.287 0.006 0.000 0.890 98 K CB 1.910 34.413 32.500 0.006 0.000 1.090 98 K HN 0.327 nan 8.250 nan 0.000 0.445 99 K N 0.639 121.040 120.400 0.001 0.000 2.147 99 K HA -0.160 4.161 4.320 0.002 0.000 0.205 99 K C 1.454 178.055 176.600 0.001 0.000 1.049 99 K CA 2.001 58.288 56.287 -0.002 0.000 0.936 99 K CB -0.036 32.462 32.500 -0.003 0.000 0.722 99 K HN 0.635 nan 8.250 nan 0.000 0.446 100 S N 0.234 115.936 115.700 0.004 0.000 2.474 100 S HA -0.097 4.374 4.470 0.002 0.000 0.235 100 S C 1.152 175.757 174.600 0.008 0.000 0.997 100 S CA 1.064 59.268 58.200 0.006 0.000 0.949 100 S CB -0.067 63.137 63.200 0.006 0.000 0.766 100 S HN 0.301 nan 8.310 nan 0.000 0.517 101 D N 1.461 121.865 120.400 0.008 0.000 2.277 101 D HA 0.149 4.790 4.640 0.002 0.000 0.208 101 D C 0.552 176.857 176.300 0.009 0.000 0.962 101 D CA 0.229 54.235 54.000 0.010 0.000 0.865 101 D CB -0.160 40.646 40.800 0.009 0.000 0.939 101 D HN 0.434 nan 8.370 nan 0.000 0.510 102 L N 1.735 122.961 121.223 0.005 0.000 2.455 102 L HA 0.042 4.383 4.340 0.002 0.000 0.272 102 L C 1.204 178.081 176.870 0.012 0.000 1.174 102 L CA -0.402 54.439 54.840 0.002 0.000 0.869 102 L CB 0.766 42.821 42.059 -0.007 0.000 1.130 102 L HN -0.148 nan 8.230 nan 0.000 0.474 103 V N 0.540 120.467 119.914 0.021 0.000 6.957 103 V HA 0.303 4.424 4.120 0.002 0.000 0.264 103 V C 1.108 177.231 176.094 0.048 0.000 1.687 103 V CA 0.109 62.430 62.300 0.035 0.000 0.585 103 V CB 0.313 32.164 31.823 0.045 0.000 1.615 103 V HN 0.845 nan 8.190 nan 0.000 0.353 104 N N -0.891 117.854 118.700 0.076 0.000 2.392 104 N HA 0.050 4.791 4.740 0.002 0.000 0.177 104 N C -0.134 175.489 175.510 0.189 0.000 1.066 104 N CA 0.576 53.687 53.050 0.102 0.000 0.895 104 N CB 0.479 39.018 38.487 0.087 0.000 0.988 104 N HN 0.828 nan 8.380 nan 0.000 0.457 105 Y N 1.011 121.320 120.300 0.016 0.000 2.294 105 Y HA 0.328 4.879 4.550 0.002 0.000 0.329 105 Y C -1.510 174.402 175.900 0.020 0.000 1.135 105 Y CA -0.943 57.168 58.100 0.020 0.000 1.213 105 Y CB 0.662 39.138 38.460 0.027 0.000 1.141 105 Y HN -0.026 nan 8.280 nan 0.000 0.446 106 N N 7.819 126.339 118.700 -0.300 0.000 2.723 106 N HA 0.150 4.891 4.740 0.002 0.000 0.290 106 N C -2.581 172.733 175.510 -0.326 0.000 1.882 106 N CA -1.260 51.644 53.050 -0.245 0.000 0.851 106 N CB 1.230 39.653 38.487 -0.106 0.000 1.234 106 N HN 0.469 nan 8.380 nan 0.000 0.491 107 P HA -0.107 nan 4.420 nan 0.000 0.216 107 P C 1.190 178.317 177.300 -0.289 0.000 1.150 107 P CA 0.933 63.798 63.100 -0.392 0.000 0.843 107 P CB 0.644 32.105 31.700 -0.398 0.000 0.787 108 I N -0.443 119.976 120.570 -0.252 0.000 2.729 108 I HA 0.053 4.224 4.170 0.002 0.000 0.256 108 I C 2.650 178.741 176.117 -0.043 0.000 1.115 108 I CA 0.816 62.002 61.300 -0.191 0.000 1.446 108 I CB -1.981 35.908 38.000 -0.184 0.000 1.176 108 I HN -0.108 nan 8.210 nan 0.000 0.446 109 A N 1.789 124.588 122.820 -0.036 0.000 1.940 109 A HA -0.227 4.094 4.320 0.002 0.000 0.219 109 A C 2.157 179.734 177.584 -0.012 0.000 1.176 109 A CA 1.939 53.986 52.037 0.018 0.000 0.631 109 A CB -0.823 18.168 19.000 -0.014 0.000 0.814 109 A HN 0.661 nan 8.150 nan 0.000 0.446 110 E N 0.291 120.443 120.200 -0.079 0.000 2.204 110 E HA -0.208 4.143 4.350 0.002 0.000 0.195 110 E C 1.562 178.085 176.600 -0.127 0.000 0.990 110 E CA 1.357 57.703 56.400 -0.090 0.000 0.821 110 E CB -0.316 29.320 29.700 -0.106 0.000 0.750 110 E HN 0.622 nan 8.360 nan 0.000 0.477 111 K N -0.096 120.179 120.400 -0.209 0.000 2.439 111 K HA -0.020 4.301 4.320 0.002 0.000 0.197 111 K C 0.917 177.213 176.600 -0.508 0.000 1.041 111 K CA 0.743 56.809 56.287 -0.368 0.000 0.970 111 K CB 0.080 32.276 32.500 -0.507 0.000 0.773 111 K HN 0.356 nan 8.250 nan 0.000 0.479 112 H N -0.135 118.896 119.070 -0.064 0.000 2.581 112 H HA 0.150 4.707 4.556 0.002 0.000 0.275 112 H C -0.141 175.163 175.328 -0.039 0.000 1.126 112 H CA -0.306 55.712 56.048 -0.049 0.000 1.097 112 H CB 0.290 30.021 29.762 -0.051 0.000 1.626 112 H HN -0.154 nan 8.280 nan 0.000 0.565 113 V N 2.733 122.661 119.914 0.022 0.000 2.694 113 V HA -0.127 3.994 4.120 0.002 0.000 0.306 113 V C 1.072 177.174 176.094 0.014 0.000 1.054 113 V CA 0.529 62.836 62.300 0.013 0.000 1.161 113 V CB 0.369 32.185 31.823 -0.011 0.000 0.916 113 V HN 0.672 nan 8.190 nan 0.000 0.490 114 N N 1.562 120.271 118.700 0.015 0.000 2.972 114 N HA -0.147 4.594 4.740 0.002 0.000 0.225 114 N C 0.431 175.953 175.510 0.019 0.000 0.883 114 N CA 1.456 54.513 53.050 0.012 0.000 1.010 114 N CB -1.066 37.424 38.487 0.004 0.000 1.052 114 N HN 0.895 nan 8.380 nan 0.000 0.598 115 G N -0.724 108.098 108.800 0.037 0.000 2.971 115 G HA2 0.727 4.688 3.960 0.002 0.000 0.235 115 G HA3 0.727 4.688 3.960 0.002 0.000 0.235 115 G C -0.164 174.752 174.900 0.027 0.000 1.351 115 G CA 0.545 45.670 45.100 0.043 0.000 1.039 115 G HN 0.317 nan 8.290 nan 0.000 0.563 116 T N -2.945 111.612 114.554 0.005 0.000 2.916 116 T HA 0.763 5.114 4.350 0.002 0.000 0.292 116 T C -0.518 174.116 174.700 -0.110 0.000 1.064 116 T CA -0.744 61.335 62.100 -0.035 0.000 1.011 116 T CB 1.951 70.801 68.868 -0.030 0.000 1.152 116 T HN 0.401 nan 8.240 nan 0.000 0.510 117 M N 1.943 121.468 119.600 -0.125 0.000 2.446 117 M HA 0.430 4.911 4.480 0.002 0.000 0.294 117 M C 0.027 176.258 176.300 -0.115 0.000 1.158 117 M CA -0.836 54.350 55.300 -0.190 0.000 0.899 117 M CB 2.906 35.374 32.600 -0.220 0.000 1.687 117 M HN 1.026 nan 8.290 nan 0.000 0.455 118 T N -0.954 113.540 114.554 -0.101 0.000 2.849 118 T HA 0.414 4.765 4.350 0.002 0.000 0.284 118 T C 1.082 175.741 174.700 -0.068 0.000 1.004 118 T CA -0.783 61.279 62.100 -0.063 0.000 1.021 118 T CB 0.824 69.673 68.868 -0.032 0.000 1.013 118 T HN 0.662 nan 8.240 nan 0.000 0.527 119 L N 0.956 122.135 121.223 -0.072 0.000 2.131 119 L HA -0.053 4.288 4.340 0.002 0.000 0.210 119 L C 3.113 179.968 176.870 -0.025 0.000 1.092 119 L CA 1.536 56.319 54.840 -0.094 0.000 0.759 119 L CB -0.948 41.009 42.059 -0.170 0.000 0.903 119 L HN 0.965 nan 8.230 nan 0.000 0.435 120 A N 0.020 122.871 122.820 0.052 0.000 1.898 120 A HA -0.208 4.113 4.320 0.002 0.000 0.216 120 A C 2.136 179.784 177.584 0.108 0.000 1.181 120 A CA 1.552 53.715 52.037 0.211 0.000 0.620 120 A CB -0.378 18.756 19.000 0.223 0.000 0.819 120 A HN 0.455 nan 8.150 nan 0.000 0.442 121 E N -0.169 120.039 120.200 0.012 0.000 2.150 121 E HA -0.113 4.238 4.350 0.002 0.000 0.193 121 E C 1.869 178.389 176.600 -0.133 0.000 0.985 121 E CA 0.957 57.325 56.400 -0.053 0.000 0.814 121 E CB -0.268 29.373 29.700 -0.097 0.000 0.752 121 E HN 0.619 nan 8.360 nan 0.000 0.466 122 L N 0.279 121.420 121.223 -0.137 0.000 2.109 122 L HA -0.058 4.283 4.340 0.002 0.000 0.207 122 L C 2.552 179.276 176.870 -0.243 0.000 1.086 122 L CA 1.053 55.803 54.840 -0.149 0.000 0.760 122 L CB -0.509 41.484 42.059 -0.110 0.000 0.910 122 L HN 0.215 nan 8.230 nan 0.000 0.437 123 G N -0.398 108.184 108.800 -0.364 0.000 2.418 123 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 123 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 123 G C 1.776 176.025 174.900 -1.086 0.000 1.158 123 G CA 0.774 45.440 45.100 -0.724 0.000 0.771 123 G HN 0.446 nan 8.290 nan 0.000 0.545 124 A N 1.178 123.353 122.820 -1.075 0.000 1.902 124 A HA 0.261 4.582 4.320 0.002 0.000 0.217 124 A C 2.813 180.210 177.584 -0.312 0.000 1.181 124 A CA 2.306 53.828 52.037 -0.857 0.000 0.623 124 A CB -0.792 18.037 19.000 -0.285 0.000 0.818 124 A HN 0.773 nan 8.150 nan 0.000 0.443 125 A N -0.203 122.513 122.820 -0.173 0.000 1.898 125 A HA 0.188 4.509 4.320 0.002 0.000 0.216 125 A C 2.507 180.097 177.584 0.011 0.000 1.181 125 A CA 2.036 54.073 52.037 -0.000 0.000 0.620 125 A CB -1.002 17.971 19.000 -0.045 0.000 0.819 125 A HN 1.037 nan 8.150 nan 0.000 0.442 126 A N -0.339 122.425 122.820 -0.093 0.000 1.902 126 A HA -0.012 4.309 4.320 0.002 0.000 0.217 126 A C 2.172 179.736 177.584 -0.033 0.000 1.181 126 A CA 1.541 53.550 52.037 -0.046 0.000 0.623 126 A CB -0.514 18.439 19.000 -0.080 0.000 0.818 126 A HN 0.467 nan 8.150 nan 0.000 0.443 127 L N -1.330 119.817 121.223 -0.126 0.000 2.127 127 L HA -0.120 4.221 4.340 0.002 0.000 0.203 127 L C 2.692 179.540 176.870 -0.036 0.000 1.080 127 L CA 1.101 55.901 54.840 -0.068 0.000 0.768 127 L CB -0.503 41.499 42.059 -0.096 0.000 0.924 127 L HN 0.463 nan 8.230 nan 0.000 0.444 128 Q N -1.391 118.369 119.800 -0.067 0.000 2.354 128 Q HA -0.042 4.299 4.340 0.002 0.000 0.203 128 Q C 0.829 176.600 176.000 -0.383 0.000 0.933 128 Q CA 0.955 56.657 55.803 -0.168 0.000 0.901 128 Q CB 0.408 29.054 28.738 -0.152 0.000 1.007 128 Q HN 0.513 nan 8.270 nan 0.000 0.495 129 Y N -1.336 118.981 120.300 0.027 0.000 2.563 129 Y HA 0.228 4.779 4.550 0.002 0.000 0.250 129 Y C 0.612 176.602 175.900 0.149 0.000 1.126 129 Y CA -0.250 57.895 58.100 0.075 0.000 1.231 129 Y CB 1.265 39.743 38.460 0.030 0.000 1.288 129 Y HN -0.171 nan 8.280 nan 0.000 0.537 130 S N 1.723 117.547 115.700 0.206 0.000 3.682 130 S HA -0.217 4.254 4.470 0.002 0.000 0.354 130 S C -0.229 174.534 174.600 0.273 0.000 1.034 130 S CA 0.570 58.890 58.200 0.199 0.000 1.084 130 S CB -1.271 62.037 63.200 0.180 0.000 0.903 130 S HN 0.562 nan 8.310 nan 0.000 0.470 131 D N 0.860 121.370 120.400 0.184 0.000 2.382 131 D HA 0.125 4.766 4.640 0.002 0.000 0.259 131 D C 1.262 177.623 176.300 0.101 0.000 1.224 131 D CA -0.180 53.883 54.000 0.106 0.000 0.894 131 D CB 0.386 41.197 40.800 0.018 0.000 1.127 131 D HN 0.396 nan 8.370 nan 0.000 0.487 132 N N 2.208 120.989 118.700 0.134 0.000 2.270 132 N HA -0.099 4.642 4.740 0.002 0.000 0.181 132 N C 1.499 177.044 175.510 0.058 0.000 1.016 132 N CA 0.793 53.906 53.050 0.105 0.000 0.870 132 N CB -0.004 38.563 38.487 0.133 0.000 0.979 132 N HN 0.426 nan 8.380 nan 0.000 0.431 133 T N 0.812 115.387 114.554 0.035 0.000 2.821 133 T HA 0.000 4.351 4.350 0.002 0.000 0.267 133 T C 1.972 176.678 174.700 0.011 0.000 1.046 133 T CA 1.160 63.270 62.100 0.018 0.000 1.139 133 T CB -0.216 68.652 68.868 0.001 0.000 0.871 133 T HN 0.300 nan 8.240 nan 0.000 0.454 134 A N 1.620 124.441 122.820 0.002 0.000 1.883 134 A HA -0.121 4.200 4.320 0.002 0.000 0.217 134 A C 2.245 179.826 177.584 -0.005 0.000 1.186 134 A CA 2.013 54.040 52.037 -0.017 0.000 0.624 134 A CB -0.706 18.272 19.000 -0.036 0.000 0.822 134 A HN 0.433 nan 8.150 nan 0.000 0.444 135 M N 0.624 120.234 119.600 0.016 0.000 2.080 135 M HA -0.151 4.330 4.480 0.002 0.000 0.260 135 M C 1.388 177.711 176.300 0.039 0.000 1.068 135 M CA 2.125 57.444 55.300 0.032 0.000 1.109 135 M CB -0.872 31.760 32.600 0.053 0.000 1.342 135 M HN 0.385 nan 8.290 nan 0.000 0.405 136 N N 0.185 118.908 118.700 0.038 0.000 2.223 136 N HA -0.131 4.610 4.740 0.002 0.000 0.185 136 N C 1.545 177.078 175.510 0.039 0.000 1.016 136 N CA 1.057 54.130 53.050 0.040 0.000 0.863 136 N CB -0.333 38.175 38.487 0.035 0.000 0.983 136 N HN 0.351 nan 8.380 nan 0.000 0.429 137 K N 0.807 121.224 120.400 0.029 0.000 2.097 137 K HA 0.052 4.373 4.320 0.002 0.000 0.205 137 K C 2.111 178.745 176.600 0.057 0.000 1.050 137 K CA 0.418 56.724 56.287 0.032 0.000 0.938 137 K CB -0.462 32.042 32.500 0.007 0.000 0.718 137 K HN 0.259 nan 8.250 nan 0.000 0.442 138 L N 0.417 121.666 121.223 0.042 0.000 2.027 138 L HA -0.119 4.222 4.340 0.002 0.000 0.206 138 L C 2.422 179.352 176.870 0.100 0.000 1.074 138 L CA 0.999 55.877 54.840 0.065 0.000 0.745 138 L CB -0.450 41.625 42.059 0.026 0.000 0.898 138 L HN 0.054 nan 8.230 nan 0.000 0.433 139 I N 0.045 120.660 120.570 0.075 0.000 2.179 139 I HA -0.297 3.874 4.170 0.002 0.000 0.242 139 I C 2.836 178.988 176.117 0.059 0.000 1.088 139 I CA 1.239 62.581 61.300 0.071 0.000 1.357 139 I CB -0.502 37.538 38.000 0.067 0.000 1.051 139 I HN 0.209 nan 8.210 nan 0.000 0.409 140 A N 0.286 123.143 122.820 0.061 0.000 1.902 140 A HA -0.316 4.005 4.320 0.002 0.000 0.217 140 A C 2.201 179.813 177.584 0.046 0.000 1.181 140 A CA 2.247 54.313 52.037 0.047 0.000 0.623 140 A CB -1.059 17.970 19.000 0.049 0.000 0.818 140 A HN 0.587 nan 8.150 nan 0.000 0.443 141 H N -0.028 119.046 119.070 0.006 0.000 2.352 141 H HA -0.025 4.532 4.556 0.002 0.000 0.299 141 H C 1.574 176.903 175.328 0.002 0.000 1.097 141 H CA 2.005 58.054 56.048 0.002 0.000 1.311 141 H CB -0.328 29.432 29.762 -0.003 0.000 1.377 141 H HN 0.363 nan 8.280 nan 0.000 0.504 142 L N -0.959 120.179 121.223 -0.142 0.000 2.376 142 L HA 0.089 4.430 4.340 0.002 0.000 0.219 142 L C 1.728 178.529 176.870 -0.116 0.000 1.133 142 L CA 0.815 55.557 54.840 -0.163 0.000 0.816 142 L CB -0.015 42.035 42.059 -0.016 0.000 0.933 142 L HN 0.720 nan 8.230 nan 0.000 0.449 143 G N -0.841 107.914 108.800 -0.075 0.000 2.138 143 G HA2 0.083 4.044 3.960 0.002 0.000 0.193 143 G HA3 0.083 4.044 3.960 0.002 0.000 0.193 143 G C 0.436 175.335 174.900 -0.001 0.000 0.998 143 G CA -0.259 44.817 45.100 -0.041 0.000 0.668 143 G HN 0.832 nan 8.290 nan 0.000 0.516 144 G N -1.539 107.271 108.800 0.017 0.000 2.497 144 G HA2 0.335 4.296 3.960 0.002 0.000 0.686 144 G HA3 0.335 4.296 3.960 0.002 0.000 0.686 144 G C -1.252 173.682 174.900 0.057 0.000 1.288 144 G CA 0.121 45.242 45.100 0.034 0.000 0.899 144 G HN 0.371 nan 8.290 nan 0.000 0.608 145 P HA -0.072 nan 4.420 nan 0.000 0.216 145 P C 1.720 179.087 177.300 0.111 0.000 1.153 145 P CA 1.914 65.068 63.100 0.091 0.000 0.858 145 P CB -0.031 31.708 31.700 0.064 0.000 0.789 146 D N -0.056 120.394 120.400 0.082 0.000 2.133 146 D HA -0.230 4.411 4.640 0.002 0.000 0.195 146 D C 1.429 177.794 176.300 0.109 0.000 0.997 146 D CA 1.454 55.506 54.000 0.087 0.000 0.840 146 D CB -0.716 40.119 40.800 0.059 0.000 0.947 146 D HN 0.114 nan 8.370 nan 0.000 0.452 147 K N 0.550 121.006 120.400 0.093 0.000 2.147 147 K HA -0.028 4.293 4.320 0.002 0.000 0.205 147 K C 2.495 179.181 176.600 0.144 0.000 1.049 147 K CA 0.397 56.740 56.287 0.094 0.000 0.936 147 K CB -0.531 31.999 32.500 0.050 0.000 0.722 147 K HN 0.229 nan 8.250 nan 0.000 0.446 148 V N 1.169 121.186 119.914 0.172 0.000 2.358 148 V HA -0.181 3.940 4.120 0.002 0.000 0.246 148 V C 2.204 178.472 176.094 0.289 0.000 1.047 148 V CA 1.963 64.403 62.300 0.234 0.000 1.035 148 V CB -0.806 31.181 31.823 0.274 0.000 0.658 148 V HN 0.308 nan 8.190 nan 0.000 0.452 149 T N 0.659 115.410 114.554 0.328 0.000 2.746 149 T HA -0.148 4.203 4.350 0.002 0.000 0.267 149 T C 2.103 176.919 174.700 0.192 0.000 1.039 149 T CA 1.608 63.919 62.100 0.351 0.000 1.142 149 T CB -0.427 68.598 68.868 0.261 0.000 0.866 149 T HN 0.563 nan 8.240 nan 0.000 0.444 150 A N 1.167 124.081 122.820 0.156 0.000 1.902 150 A HA -0.058 4.263 4.320 0.002 0.000 0.217 150 A C 2.003 179.653 177.584 0.110 0.000 1.181 150 A CA 1.420 53.525 52.037 0.113 0.000 0.623 150 A CB -0.944 18.119 19.000 0.105 0.000 0.818 150 A HN 0.489 nan 8.150 nan 0.000 0.443 151 F N 1.130 121.082 119.950 0.003 0.000 2.102 151 F HA -0.040 4.488 4.527 0.002 0.000 0.298 151 F C 2.480 178.238 175.800 -0.071 0.000 1.105 151 F CA 1.025 59.006 58.000 -0.030 0.000 1.239 151 F CB -0.676 38.301 39.000 -0.039 0.000 0.991 151 F HN 0.245 nan 8.300 nan 0.000 0.474 152 A N 1.149 123.793 122.820 -0.294 0.000 1.908 152 A HA -0.202 4.119 4.320 0.002 0.000 0.218 152 A C 2.347 179.767 177.584 -0.273 0.000 1.181 152 A CA 1.657 53.431 52.037 -0.438 0.000 0.627 152 A CB -0.672 18.085 19.000 -0.405 0.000 0.818 152 A HN 0.370 nan 8.150 nan 0.000 0.445 153 R N 0.418 120.848 120.500 -0.116 0.000 2.096 153 R HA -0.109 4.232 4.340 0.002 0.000 0.235 153 R C 2.499 178.734 176.300 -0.109 0.000 1.127 153 R CA 1.623 57.683 56.100 -0.066 0.000 0.968 153 R CB -1.138 29.161 30.300 -0.002 0.000 0.861 153 R HN 0.753 nan 8.270 nan 0.000 0.440 154 S N 0.592 116.200 115.700 -0.153 0.000 2.474 154 S HA -0.023 4.448 4.470 0.002 0.000 0.235 154 S C 1.866 176.349 174.600 -0.195 0.000 0.997 154 S CA 0.683 58.802 58.200 -0.136 0.000 0.949 154 S CB -0.265 62.884 63.200 -0.086 0.000 0.766 154 S HN 0.265 nan 8.310 nan 0.000 0.517 155 L N 0.690 121.727 121.223 -0.309 0.000 2.592 155 L HA 0.360 4.701 4.340 0.002 0.000 0.227 155 L C 1.810 178.584 176.870 -0.160 0.000 1.127 155 L CA 0.316 54.992 54.840 -0.273 0.000 0.884 155 L CB -0.590 41.222 42.059 -0.410 0.000 1.065 155 L HN 0.585 nan 8.230 nan 0.000 0.457 156 G N 0.078 108.804 108.800 -0.123 0.000 2.157 156 G HA2 -0.264 3.697 3.960 0.002 0.000 0.248 156 G HA3 -0.264 3.697 3.960 0.002 0.000 0.248 156 G C 0.049 174.916 174.900 -0.055 0.000 0.979 156 G CA 0.059 45.116 45.100 -0.071 0.000 0.650 156 G HN 0.376 nan 8.290 nan 0.000 0.529 157 D N 1.366 121.722 120.400 -0.074 0.000 2.365 157 D HA 0.329 4.970 4.640 0.002 0.000 0.237 157 D C 1.460 177.771 176.300 0.019 0.000 1.190 157 D CA 0.110 54.095 54.000 -0.025 0.000 0.867 157 D CB 0.394 41.166 40.800 -0.047 0.000 1.050 157 D HN 0.668 nan 8.370 nan 0.000 0.491 158 E N 1.148 121.368 120.200 0.033 0.000 2.463 158 E HA 0.071 4.422 4.350 0.002 0.000 0.193 158 E C 0.452 177.093 176.600 0.068 0.000 1.041 158 E CA -0.068 56.359 56.400 0.044 0.000 0.879 158 E CB 0.420 30.135 29.700 0.025 0.000 0.997 158 E HN 0.191 nan 8.360 nan 0.000 0.478 159 T N 0.264 114.878 114.554 0.100 0.000 3.071 159 T HA 0.074 4.425 4.350 0.002 0.000 0.239 159 T C 0.123 174.913 174.700 0.150 0.000 0.997 159 T CA -0.416 61.749 62.100 0.108 0.000 1.134 159 T CB -0.214 68.718 68.868 0.106 0.000 0.928 159 T HN 0.243 nan 8.240 nan 0.000 0.453 160 F N 5.236 125.212 119.950 0.043 0.000 2.629 160 F HA 0.203 4.730 4.527 0.001 0.000 0.377 160 F C 0.553 176.382 175.800 0.048 0.000 1.101 160 F CA -0.446 57.588 58.000 0.057 0.000 1.301 160 F CB 0.346 39.379 39.000 0.055 0.000 1.062 160 F HN 0.078 nan 8.300 nan 0.000 0.583 161 R N 6.159 126.342 120.500 -0.529 0.000 2.510 161 R HA 0.617 4.958 4.340 0.002 0.000 0.287 161 R C -2.452 173.535 176.300 -0.521 0.000 1.084 161 R CA -1.159 54.761 56.100 -0.301 0.000 0.934 161 R CB 1.149 31.384 30.300 -0.108 0.000 1.201 161 R HN 0.650 nan 8.270 nan 0.000 0.431 162 L N 2.878 123.959 121.223 -0.237 0.000 2.287 162 L HA 0.435 4.776 4.340 0.002 0.000 0.287 162 L C -0.312 176.548 176.870 -0.017 0.000 1.022 162 L CA 0.154 54.923 54.840 -0.119 0.000 0.814 162 L CB 1.610 43.744 42.059 0.125 0.000 1.217 162 L HN 0.824 nan 8.230 nan 0.000 0.420 163 D N 3.446 123.825 120.400 -0.035 0.000 2.469 163 D HA 0.176 4.817 4.640 0.002 0.000 0.240 163 D C 0.263 176.565 176.300 0.003 0.000 1.087 163 D CA 0.260 54.254 54.000 -0.011 0.000 0.876 163 D CB 1.035 41.818 40.800 -0.029 0.000 1.160 163 D HN 0.450 nan 8.370 nan 0.000 0.497 164 R N 0.348 120.849 120.500 0.002 0.000 2.912 164 R HA 0.440 4.781 4.340 0.002 0.000 0.262 164 R C 0.077 176.391 176.300 0.025 0.000 1.057 164 R CA -0.545 55.562 56.100 0.012 0.000 0.981 164 R CB 1.769 32.072 30.300 0.005 0.000 1.201 164 R HN -0.058 nan 8.270 nan 0.000 0.484 165 T N -1.927 112.643 114.554 0.028 0.000 2.880 165 T HA 0.333 4.684 4.350 0.002 0.000 0.279 165 T C 0.033 174.753 174.700 0.034 0.000 0.990 165 T CA -0.962 61.160 62.100 0.036 0.000 0.938 165 T CB 0.823 69.711 68.868 0.035 0.000 1.206 165 T HN 0.218 nan 8.240 nan 0.000 0.573 166 E N 2.198 122.423 120.200 0.041 0.000 2.331 166 E HA 0.233 4.584 4.350 0.002 0.000 0.272 166 E C -1.588 175.035 176.600 0.038 0.000 1.036 166 E CA -2.112 54.314 56.400 0.043 0.000 0.864 166 E CB 1.323 31.056 29.700 0.055 0.000 1.035 166 E HN 0.518 nan 8.360 nan 0.000 0.408 167 P HA 0.013 nan 4.420 nan 0.000 0.267 167 P C 0.928 178.244 177.300 0.026 0.000 1.289 167 P CA 0.398 63.520 63.100 0.036 0.000 0.866 167 P CB 0.242 31.965 31.700 0.039 0.000 1.309 168 T N -0.857 113.711 114.554 0.023 0.000 3.007 168 T HA -0.132 4.219 4.350 0.002 0.000 0.270 168 T C 1.673 176.380 174.700 0.012 0.000 1.107 168 T CA 0.884 62.994 62.100 0.017 0.000 1.118 168 T CB -1.260 67.616 68.868 0.014 0.000 0.889 168 T HN 0.071 nan 8.240 nan 0.000 0.506 169 L N -0.224 121.007 121.223 0.012 0.000 2.633 169 L HA 0.331 4.672 4.340 0.002 0.000 0.235 169 L C 1.144 178.013 176.870 -0.002 0.000 1.163 169 L CA 0.922 55.762 54.840 0.000 0.000 0.859 169 L CB -1.386 40.675 42.059 0.004 0.000 0.973 169 L HN 0.091 nan 8.230 nan 0.000 0.451 170 N N -0.486 118.220 118.700 0.010 0.000 2.280 170 N HA -0.030 4.711 4.740 0.002 0.000 0.192 170 N C 1.519 177.048 175.510 0.032 0.000 1.109 170 N CA 0.651 53.709 53.050 0.014 0.000 0.855 170 N CB 0.042 38.537 38.487 0.014 0.000 0.974 170 N HN 0.585 nan 8.380 nan 0.000 0.482 171 T N -1.609 112.966 114.554 0.035 0.000 2.803 171 T HA -0.117 4.234 4.350 0.002 0.000 0.269 171 T C 1.498 176.272 174.700 0.125 0.000 1.052 171 T CA 0.782 62.926 62.100 0.073 0.000 1.136 171 T CB -0.461 68.439 68.868 0.053 0.000 0.864 171 T HN 0.203 nan 8.240 nan 0.000 0.467 172 A N 0.901 123.747 122.820 0.043 0.000 2.748 172 A HA -0.143 4.178 4.320 0.002 0.000 0.297 172 A C 0.399 177.894 177.584 -0.148 0.000 1.508 172 A CA 0.711 52.748 52.037 0.000 0.000 0.799 172 A CB -2.689 16.353 19.000 0.070 0.000 1.011 172 A HN 0.772 nan 8.150 nan 0.000 0.500 173 I N 0.285 120.731 120.570 -0.207 0.000 2.598 173 I HA 0.147 4.318 4.170 0.002 0.000 0.284 173 I C -1.717 174.105 176.117 -0.492 0.000 1.140 173 I CA -1.656 59.352 61.300 -0.486 0.000 1.420 173 I CB 0.408 38.284 38.000 -0.207 0.000 1.387 173 I HN 0.119 nan 8.210 nan 0.000 0.553 174 P HA 0.006 nan 4.420 nan 0.000 0.261 174 P C 0.828 177.963 177.300 -0.275 0.000 1.183 174 P CA 0.791 63.639 63.100 -0.420 0.000 0.761 174 P CB 0.575 32.035 31.700 -0.400 0.000 0.785 175 G N 2.227 110.891 108.800 -0.228 0.000 2.225 175 G HA2 -0.234 3.727 3.960 0.002 0.000 0.254 175 G HA3 -0.234 3.727 3.960 0.002 0.000 0.254 175 G C 0.214 175.030 174.900 -0.140 0.000 0.988 175 G CA -0.034 44.965 45.100 -0.168 0.000 0.625 175 G HN 0.619 nan 8.290 nan 0.000 0.527 176 D N 1.449 121.758 120.400 -0.152 0.000 2.343 176 D HA 0.381 5.022 4.640 0.002 0.000 0.255 176 D C -0.095 176.142 176.300 -0.105 0.000 1.187 176 D CA -1.358 52.573 54.000 -0.116 0.000 0.875 176 D CB 1.496 42.226 40.800 -0.116 0.000 1.136 176 D HN 0.223 nan 8.370 nan 0.000 0.469 177 P HA -0.005 nan 4.420 nan 0.000 0.231 177 P C 0.118 177.371 177.300 -0.079 0.000 1.168 177 P CA 0.075 63.130 63.100 -0.076 0.000 0.779 177 P CB 0.503 32.167 31.700 -0.059 0.000 0.844 178 R N 1.873 122.328 120.500 -0.075 0.000 2.570 178 R HA 0.019 4.360 4.340 0.002 0.000 0.277 178 R C 0.207 176.447 176.300 -0.099 0.000 1.039 178 R CA 0.218 56.273 56.100 -0.076 0.000 1.065 178 R CB -0.414 29.852 30.300 -0.056 0.000 0.964 178 R HN 0.146 nan 8.270 nan 0.000 0.428 179 D N 0.669 120.990 120.400 -0.132 0.000 2.689 179 D HA -0.162 4.479 4.640 0.002 0.000 0.237 179 D C -0.159 176.032 176.300 -0.183 0.000 1.148 179 D CA 1.722 55.616 54.000 -0.176 0.000 0.656 179 D CB -0.941 39.796 40.800 -0.106 0.000 1.050 179 D HN 0.753 nan 8.370 nan 0.000 0.426 180 T N -3.866 110.571 114.554 -0.195 0.000 2.887 180 T HA 0.781 5.133 4.350 0.002 0.000 0.292 180 T C -0.065 174.577 174.700 -0.097 0.000 1.087 180 T CA -0.430 61.601 62.100 -0.116 0.000 1.009 180 T CB 3.683 72.513 68.868 -0.064 0.000 1.203 180 T HN 0.073 nan 8.240 nan 0.000 0.518 181 T N -0.070 114.524 114.554 0.067 0.000 2.693 181 T HA 0.660 5.011 4.350 0.002 0.000 0.304 181 T C -1.196 173.681 174.700 0.295 0.000 1.471 181 T CA -0.125 62.074 62.100 0.165 0.000 0.993 181 T CB 1.238 70.250 68.868 0.240 0.000 1.554 181 T HN 1.305 nan 8.240 nan 0.000 0.496 182 T N 0.306 115.016 114.554 0.259 0.000 2.945 182 T HA 0.609 4.960 4.350 0.002 0.000 0.286 182 T C -2.161 172.637 174.700 0.164 0.000 1.025 182 T CA -1.762 60.504 62.100 0.275 0.000 1.039 182 T CB 1.392 70.362 68.868 0.171 0.000 1.068 182 T HN 0.273 nan 8.240 nan 0.000 0.497 183 P HA -0.065 nan 4.420 nan 0.000 0.215 183 P C 1.669 178.902 177.300 -0.111 0.000 1.153 183 P CA 0.354 63.329 63.100 -0.209 0.000 0.853 183 P CB -0.000 31.585 31.700 -0.191 0.000 0.788 184 L N -0.328 120.883 121.223 -0.021 0.000 2.017 184 L HA -0.080 4.261 4.340 0.002 0.000 0.208 184 L C 2.222 179.090 176.870 -0.003 0.000 1.073 184 L CA 2.066 56.898 54.840 -0.013 0.000 0.745 184 L CB -1.608 40.456 42.059 0.009 0.000 0.894 184 L HN -0.126 nan 8.230 nan 0.000 0.432 185 A N -0.857 121.982 122.820 0.031 0.000 1.883 185 A HA -0.278 4.043 4.320 0.002 0.000 0.217 185 A C 2.328 179.939 177.584 0.046 0.000 1.186 185 A CA 2.349 54.416 52.037 0.049 0.000 0.624 185 A CB -0.711 18.346 19.000 0.095 0.000 0.822 185 A HN 0.531 nan 8.150 nan 0.000 0.444 186 M N -0.141 119.488 119.600 0.049 0.000 2.254 186 M HA 0.089 4.570 4.480 0.002 0.000 0.265 186 M C 2.101 178.387 176.300 -0.022 0.000 1.066 186 M CA 1.396 56.722 55.300 0.045 0.000 1.123 186 M CB -0.576 32.056 32.600 0.054 0.000 1.388 186 M HN 0.381 nan 8.290 nan 0.000 0.425 187 A N -0.562 122.219 122.820 -0.065 0.000 1.873 187 A HA -0.207 4.114 4.320 0.002 0.000 0.215 187 A C 2.066 179.616 177.584 -0.056 0.000 1.186 187 A CA 1.765 53.757 52.037 -0.077 0.000 0.616 187 A CB -0.739 18.208 19.000 -0.089 0.000 0.823 187 A HN 0.646 nan 8.150 nan 0.000 0.442 188 Q N -0.929 118.847 119.800 -0.040 0.000 2.050 188 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 188 Q C 2.191 178.167 176.000 -0.039 0.000 0.980 188 Q CA 2.054 57.834 55.803 -0.037 0.000 0.840 188 Q CB -0.392 28.330 28.738 -0.026 0.000 0.898 188 Q HN 0.659 nan 8.270 nan 0.000 0.424 189 T N 1.224 115.759 114.554 -0.031 0.000 2.821 189 T HA -0.108 4.243 4.350 0.002 0.000 0.267 189 T C 1.706 176.388 174.700 -0.029 0.000 1.046 189 T CA 0.765 62.839 62.100 -0.043 0.000 1.139 189 T CB -0.182 68.656 68.868 -0.050 0.000 0.871 189 T HN 0.106 nan 8.240 nan 0.000 0.454 190 L N 1.492 122.704 121.223 -0.018 0.000 2.083 190 L HA 0.052 4.393 4.340 0.002 0.000 0.209 190 L C 2.308 179.161 176.870 -0.029 0.000 1.083 190 L CA 1.789 56.623 54.840 -0.009 0.000 0.752 190 L CB -0.486 41.565 42.059 -0.014 0.000 0.899 190 L HN 0.088 nan 8.230 nan 0.000 0.433 191 K N -0.837 119.532 120.400 -0.053 0.000 2.025 191 K HA -0.180 4.141 4.320 0.002 0.000 0.207 191 K C 1.884 178.458 176.600 -0.043 0.000 1.049 191 K CA 1.516 57.762 56.287 -0.069 0.000 0.933 191 K CB -0.101 32.351 32.500 -0.080 0.000 0.714 191 K HN 0.371 nan 8.250 nan 0.000 0.438 192 N N 1.101 119.779 118.700 -0.037 0.000 2.166 192 N HA -0.157 4.584 4.740 0.002 0.000 0.186 192 N C 1.896 177.401 175.510 -0.008 0.000 1.019 192 N CA 1.122 54.155 53.050 -0.029 0.000 0.856 192 N CB -0.214 38.247 38.487 -0.044 0.000 0.993 192 N HN 0.226 nan 8.380 nan 0.000 0.426 193 L N 0.377 121.603 121.223 0.004 0.000 2.072 193 L HA -0.097 4.244 4.340 0.002 0.000 0.205 193 L C 2.369 179.271 176.870 0.052 0.000 1.079 193 L CA 1.501 56.366 54.840 0.043 0.000 0.752 193 L CB -0.569 41.531 42.059 0.068 0.000 0.906 193 L HN 0.331 nan 8.230 nan 0.000 0.436 194 T N -3.793 110.787 114.554 0.043 0.000 3.044 194 T HA 0.113 4.464 4.350 0.002 0.000 0.255 194 T C 1.455 176.198 174.700 0.071 0.000 1.073 194 T CA 0.327 62.469 62.100 0.071 0.000 1.125 194 T CB 0.150 69.064 68.868 0.077 0.000 0.908 194 T HN 0.210 nan 8.240 nan 0.000 0.480 195 L N -0.170 121.065 121.223 0.021 0.000 3.039 195 L HA 0.527 4.868 4.340 0.002 0.000 0.269 195 L C 1.451 178.322 176.870 0.002 0.000 1.169 195 L CA -0.276 54.574 54.840 0.017 0.000 0.986 195 L CB 0.587 42.623 42.059 -0.037 0.000 1.377 195 L HN 0.399 nan 8.230 nan 0.000 0.575 196 G N -0.127 108.671 108.800 -0.003 0.000 3.008 196 G HA2 0.239 4.200 3.960 0.002 0.000 0.181 196 G HA3 0.239 4.200 3.960 0.002 0.000 0.181 196 G C 0.306 175.205 174.900 -0.002 0.000 1.309 196 G CA -0.332 44.763 45.100 -0.008 0.000 1.009 196 G HN -0.041 nan 8.290 nan 0.000 0.584 197 K N 0.116 120.511 120.400 -0.008 0.000 2.486 197 K HA 0.171 4.492 4.320 0.002 0.000 0.194 197 K C 2.328 178.927 176.600 -0.000 0.000 1.033 197 K CA 0.675 56.959 56.287 -0.005 0.000 1.004 197 K CB 0.164 32.657 32.500 -0.012 0.000 0.798 197 K HN 0.312 nan 8.250 nan 0.000 0.495 198 A N 1.389 124.209 122.820 0.001 0.000 1.877 198 A HA -0.046 4.275 4.320 0.002 0.000 0.216 198 A C 1.009 178.628 177.584 0.058 0.000 1.186 198 A CA 1.068 53.113 52.037 0.012 0.000 0.620 198 A CB -0.181 18.822 19.000 0.004 0.000 0.822 198 A HN 0.158 nan 8.150 nan 0.000 0.443 199 L N -2.055 119.202 121.223 0.057 0.000 2.323 199 L HA 0.662 5.003 4.340 0.002 0.000 0.265 199 L C 0.447 177.334 176.870 0.029 0.000 1.012 199 L CA -0.958 53.918 54.840 0.061 0.000 0.820 199 L CB 1.776 43.874 42.059 0.065 0.000 1.334 199 L HN 0.220 nan 8.230 nan 0.000 0.427 200 A N 0.492 123.324 122.820 0.020 0.000 2.406 200 A HA 0.142 4.463 4.320 0.002 0.000 0.243 200 A C 1.046 178.625 177.584 -0.009 0.000 1.082 200 A CA -0.210 51.829 52.037 0.003 0.000 0.786 200 A CB 0.264 19.262 19.000 -0.003 0.000 1.029 200 A HN 0.851 nan 8.150 nan 0.000 0.495 201 E N 0.938 121.129 120.200 -0.015 0.000 2.049 201 E HA -0.167 4.184 4.350 0.002 0.000 0.198 201 E C 2.091 178.666 176.600 -0.042 0.000 1.007 201 E CA 2.263 58.649 56.400 -0.023 0.000 0.809 201 E CB -0.883 28.803 29.700 -0.023 0.000 0.749 201 E HN 0.806 nan 8.360 nan 0.000 0.450 202 T N 1.535 116.058 114.554 -0.051 0.000 2.720 202 T HA -0.173 4.178 4.350 0.002 0.000 0.268 202 T C 1.922 176.560 174.700 -0.103 0.000 1.037 202 T CA 1.577 63.631 62.100 -0.076 0.000 1.144 202 T CB -0.136 68.689 68.868 -0.072 0.000 0.864 202 T HN 0.083 nan 8.240 nan 0.000 0.444 203 Q N 0.523 120.274 119.800 -0.082 0.000 2.079 203 Q HA 0.079 4.420 4.340 0.002 0.000 0.200 203 Q C 2.352 178.297 176.000 -0.092 0.000 0.974 203 Q CA 1.093 56.839 55.803 -0.096 0.000 0.840 203 Q CB -0.258 28.454 28.738 -0.043 0.000 0.898 203 Q HN 0.379 nan 8.270 nan 0.000 0.430 204 R N 0.014 120.487 120.500 -0.045 0.000 2.083 204 R HA -0.132 4.209 4.340 0.002 0.000 0.237 204 R C 1.990 178.263 176.300 -0.044 0.000 1.137 204 R CA 1.451 57.541 56.100 -0.017 0.000 0.951 204 R CB -0.333 29.970 30.300 0.006 0.000 0.851 204 R HN 0.292 nan 8.270 nan 0.000 0.434 205 A N 0.580 123.356 122.820 -0.074 0.000 1.933 205 A HA -0.240 4.081 4.320 0.002 0.000 0.218 205 A C 2.053 179.528 177.584 -0.181 0.000 1.175 205 A CA 1.646 53.623 52.037 -0.100 0.000 0.628 205 A CB -0.535 18.403 19.000 -0.102 0.000 0.814 205 A HN 0.460 nan 8.150 nan 0.000 0.444 206 Q N -0.556 119.078 119.800 -0.277 0.000 2.079 206 Q HA -0.123 4.218 4.340 0.002 0.000 0.200 206 Q C 1.852 177.486 176.000 -0.610 0.000 0.974 206 Q CA 1.758 57.232 55.803 -0.549 0.000 0.840 206 Q CB -0.535 27.795 28.738 -0.680 0.000 0.898 206 Q HN 0.505 nan 8.270 nan 0.000 0.430 207 L N -0.545 120.502 121.223 -0.293 0.000 2.046 207 L HA -0.101 4.240 4.340 0.002 0.000 0.208 207 L C 2.107 179.028 176.870 0.086 0.000 1.077 207 L CA 1.574 56.416 54.840 0.004 0.000 0.747 207 L CB -0.796 41.320 42.059 0.095 0.000 0.896 207 L HN 0.161 nan 8.230 nan 0.000 0.432 208 V N -0.656 119.281 119.914 0.039 0.000 2.343 208 V HA -0.306 3.815 4.120 0.002 0.000 0.247 208 V C 2.485 178.610 176.094 0.053 0.000 1.051 208 V CA 2.219 64.582 62.300 0.105 0.000 1.036 208 V CB -1.023 30.857 31.823 0.095 0.000 0.654 208 V HN 0.554 nan 8.190 nan 0.000 0.451 209 T N -1.307 113.215 114.554 -0.053 0.000 2.746 209 T HA -0.210 4.141 4.350 0.002 0.000 0.267 209 T C 1.580 176.343 174.700 0.105 0.000 1.039 209 T CA 1.628 63.698 62.100 -0.050 0.000 1.142 209 T CB -0.315 68.460 68.868 -0.155 0.000 0.866 209 T HN 0.504 nan 8.240 nan 0.000 0.444 210 W N 1.400 122.717 121.300 0.028 0.000 2.355 210 W HA 0.086 4.747 4.660 0.001 0.000 0.309 210 W C 2.137 178.680 176.519 0.040 0.000 1.206 210 W CA 0.220 57.586 57.345 0.035 0.000 1.284 210 W CB -1.383 28.102 29.460 0.041 0.000 1.145 210 W HN 0.279 nan 8.180 nan 0.000 0.502 211 L N 0.202 121.608 121.223 0.304 0.000 2.046 211 L HA -0.231 4.110 4.340 0.002 0.000 0.208 211 L C 2.404 179.375 176.870 0.169 0.000 1.077 211 L CA 1.489 56.458 54.840 0.214 0.000 0.747 211 L CB -0.864 41.327 42.059 0.219 0.000 0.896 211 L HN -0.080 nan 8.230 nan 0.000 0.432 212 K N -0.126 120.366 120.400 0.153 0.000 2.147 212 K HA -0.088 4.233 4.320 0.002 0.000 0.205 212 K C 1.791 178.438 176.600 0.078 0.000 1.049 212 K CA 1.152 57.502 56.287 0.105 0.000 0.936 212 K CB -0.317 32.196 32.500 0.021 0.000 0.722 212 K HN 0.381 nan 8.250 nan 0.000 0.446 213 G N 1.201 110.055 108.800 0.090 0.000 3.181 213 G HA2 -0.110 3.851 3.960 0.002 0.000 0.219 213 G HA3 -0.110 3.851 3.960 0.002 0.000 0.219 213 G C 0.127 175.029 174.900 0.004 0.000 1.182 213 G CA -0.391 44.745 45.100 0.061 0.000 0.791 213 G HN 0.170 nan 8.290 nan 0.000 0.537 214 N N 0.793 119.500 118.700 0.013 0.000 2.458 214 N HA 0.072 4.813 4.740 0.002 0.000 0.258 214 N C 1.597 177.047 175.510 -0.099 0.000 1.219 214 N CA 0.969 53.988 53.050 -0.050 0.000 0.902 214 N CB 1.075 39.566 38.487 0.007 0.000 1.076 214 N HN 0.033 nan 8.380 nan 0.000 0.455 215 T N -2.018 112.409 114.554 -0.213 0.000 3.023 215 T HA 0.012 4.363 4.350 0.002 0.000 0.253 215 T C 1.251 175.896 174.700 -0.092 0.000 1.038 215 T CA 0.622 62.611 62.100 -0.186 0.000 0.962 215 T CB -0.474 68.181 68.868 -0.354 0.000 1.018 215 T HN 0.550 nan 8.240 nan 0.000 0.521 216 T N -1.834 112.680 114.554 -0.067 0.000 3.086 216 T HA 0.362 4.713 4.350 0.002 0.000 0.250 216 T C 1.655 176.359 174.700 0.006 0.000 1.074 216 T CA 0.321 62.414 62.100 -0.011 0.000 0.988 216 T CB -0.054 68.819 68.868 0.009 0.000 0.988 216 T HN 0.367 nan 8.240 nan 0.000 0.530 217 G N 0.374 109.179 108.800 0.009 0.000 3.502 217 G HA2 0.285 4.246 3.960 0.002 0.000 0.267 217 G HA3 0.285 4.246 3.960 0.002 0.000 0.267 217 G C 1.182 176.096 174.900 0.022 0.000 1.090 217 G CA 0.018 45.132 45.100 0.023 0.000 0.795 217 G HN 0.429 nan 8.290 nan 0.000 0.535 218 S N 1.193 116.903 115.700 0.016 0.000 2.365 218 S HA -0.166 4.305 4.470 0.002 0.000 0.225 218 S C 2.567 177.174 174.600 0.011 0.000 1.039 218 S CA 1.492 59.701 58.200 0.015 0.000 1.033 218 S CB -0.102 63.105 63.200 0.013 0.000 0.887 218 S HN 0.557 nan 8.310 nan 0.000 0.447 219 A N 0.414 123.239 122.820 0.008 0.000 2.251 219 A HA 0.318 4.639 4.320 0.002 0.000 0.209 219 A C 1.689 179.272 177.584 -0.002 0.000 1.187 219 A CA 0.239 52.276 52.037 0.001 0.000 0.823 219 A CB -0.075 18.924 19.000 -0.001 0.000 0.846 219 A HN 0.367 nan 8.150 nan 0.000 0.486 220 S N -0.587 115.117 115.700 0.008 0.000 3.651 220 S HA 0.296 4.767 4.470 0.002 0.000 0.201 220 S C 1.555 176.161 174.600 0.008 0.000 1.028 220 S CA 0.021 58.227 58.200 0.009 0.000 1.564 220 S CB -0.428 62.787 63.200 0.025 0.000 0.787 220 S HN 0.334 nan 8.310 nan 0.000 0.627 221 I N 1.714 122.297 120.570 0.021 0.000 2.151 221 I HA -0.273 3.898 4.170 0.002 0.000 0.243 221 I C 2.657 178.792 176.117 0.030 0.000 1.080 221 I CA 1.471 62.786 61.300 0.025 0.000 1.339 221 I CB -0.405 37.617 38.000 0.037 0.000 1.039 221 I HN 0.360 nan 8.210 nan 0.000 0.409 222 R N 0.614 121.138 120.500 0.040 0.000 2.117 222 R HA -0.189 4.152 4.340 0.002 0.000 0.243 222 R C 2.314 178.620 176.300 0.010 0.000 1.143 222 R CA 1.537 57.662 56.100 0.043 0.000 0.968 222 R CB -0.517 29.811 30.300 0.048 0.000 0.863 222 R HN 0.411 nan 8.270 nan 0.000 0.444 223 A N 0.267 123.086 122.820 -0.001 0.000 2.121 223 A HA -0.016 4.305 4.320 0.002 0.000 0.218 223 A C 1.927 179.489 177.584 -0.036 0.000 1.154 223 A CA 1.422 53.448 52.037 -0.018 0.000 0.679 223 A CB -0.268 18.722 19.000 -0.017 0.000 0.795 223 A HN 0.450 nan 8.150 nan 0.000 0.458 224 G N -1.044 107.735 108.800 -0.035 0.000 3.337 224 G HA2 0.465 4.426 3.960 0.002 0.000 0.246 224 G HA3 0.465 4.426 3.960 0.002 0.000 0.246 224 G C 0.199 175.047 174.900 -0.086 0.000 1.131 224 G CA -0.219 44.850 45.100 -0.051 0.000 0.773 224 G HN 0.329 nan 8.290 nan 0.000 0.544 225 L N -0.158 120.998 121.223 -0.112 0.000 2.303 225 L HA 0.467 4.808 4.340 0.002 0.000 0.266 225 L C -2.381 174.268 176.870 -0.369 0.000 1.011 225 L CA -2.421 52.266 54.840 -0.255 0.000 0.818 225 L CB 1.890 43.887 42.059 -0.102 0.000 1.326 225 L HN -0.222 nan 8.230 nan 0.000 0.435 226 P HA 0.070 nan 4.420 nan 0.000 0.264 226 P C -0.171 176.934 177.300 -0.325 0.000 1.193 226 P CA -0.021 62.719 63.100 -0.599 0.000 0.763 226 P CB 0.520 31.598 31.700 -1.037 0.000 0.810 227 K N 1.172 121.481 120.400 -0.152 0.000 2.218 227 K HA -0.149 4.172 4.320 0.002 0.000 0.205 227 K C 1.763 178.381 176.600 0.029 0.000 1.046 227 K CA 1.857 58.118 56.287 -0.043 0.000 0.933 227 K CB -0.247 32.236 32.500 -0.028 0.000 0.728 227 K HN 0.520 nan 8.250 nan 0.000 0.454 228 S N -0.533 115.199 115.700 0.054 0.000 2.496 228 S HA -0.031 4.440 4.470 0.002 0.000 0.224 228 S C 0.242 175.026 174.600 0.307 0.000 0.996 228 S CA -0.478 57.814 58.200 0.154 0.000 0.927 228 S CB -0.165 63.129 63.200 0.156 0.000 0.774 228 S HN 0.171 nan 8.310 nan 0.000 0.524 229 W N 2.435 123.775 121.300 0.066 0.000 2.223 229 W HA 0.404 5.064 4.660 0.001 0.000 0.334 229 W C 0.063 176.647 176.519 0.108 0.000 1.334 229 W CA -1.650 55.752 57.345 0.094 0.000 1.246 229 W CB 0.012 29.529 29.460 0.095 0.000 1.184 229 W HN -0.118 nan 8.180 nan 0.000 0.563 230 V N 4.809 124.920 119.914 0.329 0.000 2.530 230 V HA 0.381 4.502 4.120 0.002 0.000 0.282 230 V C 0.103 176.442 176.094 0.408 0.000 1.048 230 V CA -0.649 61.803 62.300 0.253 0.000 0.997 230 V CB 0.904 32.779 31.823 0.087 0.000 0.987 230 V HN 0.253 nan 8.190 nan 0.000 0.477 231 V N 3.212 123.325 119.914 0.331 0.000 2.841 231 V HA 0.836 4.957 4.120 0.002 0.000 0.310 231 V C 0.276 176.560 176.094 0.317 0.000 1.090 231 V CA -0.436 62.076 62.300 0.353 0.000 0.930 231 V CB 2.212 34.176 31.823 0.235 0.000 1.014 231 V HN 0.963 nan 8.190 nan 0.000 0.425 232 G N 2.451 111.472 108.800 0.368 0.000 2.590 232 G HA2 0.775 4.736 3.960 0.002 0.000 0.310 232 G HA3 0.775 4.736 3.960 0.002 0.000 0.310 232 G C -1.559 173.449 174.900 0.180 0.000 1.347 232 G CA -0.278 44.994 45.100 0.287 0.000 0.963 232 G HN 0.793 nan 8.290 nan 0.000 0.494 233 D N 0.257 120.739 120.400 0.137 0.000 2.639 233 D HA 0.553 5.194 4.640 0.002 0.000 0.271 233 D C -1.425 174.932 176.300 0.095 0.000 1.254 233 D CA -0.865 53.196 54.000 0.102 0.000 0.810 233 D CB 2.489 43.339 40.800 0.084 0.000 1.351 233 D HN 0.320 nan 8.370 nan 0.000 0.427 234 K N 0.565 121.020 120.400 0.092 0.000 2.541 234 K HA 0.419 4.740 4.320 0.002 0.000 0.250 234 K C -0.776 175.881 176.600 0.095 0.000 0.950 234 K CA -0.309 56.032 56.287 0.091 0.000 0.805 234 K CB 1.467 34.031 32.500 0.108 0.000 1.166 234 K HN 0.599 nan 8.250 nan 0.000 0.430 235 T N -0.101 114.499 114.554 0.076 0.000 2.847 235 T HA 0.835 5.186 4.350 0.002 0.000 0.279 235 T C 0.322 175.066 174.700 0.073 0.000 0.984 235 T CA -0.648 61.496 62.100 0.075 0.000 0.988 235 T CB 1.541 70.438 68.868 0.049 0.000 1.040 235 T HN 0.588 nan 8.240 nan 0.000 0.528 236 G N -0.041 108.797 108.800 0.064 0.000 2.753 236 G HA2 0.561 4.522 3.960 0.002 0.000 0.297 236 G HA3 0.561 4.522 3.960 0.002 0.000 0.297 236 G C -1.059 173.854 174.900 0.021 0.000 1.430 236 G CA -0.757 44.365 45.100 0.038 0.000 1.040 236 G HN 1.235 nan 8.290 nan 0.000 0.530 237 S N -0.917 114.784 115.700 0.001 0.000 2.572 237 S HA 0.804 5.275 4.470 0.002 0.000 0.274 237 S C -0.157 174.437 174.600 -0.010 0.000 1.150 237 S CA -0.350 57.850 58.200 0.001 0.000 0.944 237 S CB 0.818 64.010 63.200 -0.013 0.000 1.071 237 S HN 2.044 nan 8.310 nan 0.000 0.479 241 Y N 0.735 121.018 120.300 -0.028 0.000 3.929 241 Y HA -0.092 4.459 4.550 0.002 0.000 0.225 241 Y C 1.304 177.181 175.900 -0.039 0.000 1.200 241 Y CA 1.398 59.474 58.100 -0.040 0.000 1.791 241 Y CB -1.612 36.813 38.460 -0.058 0.000 1.561 241 Y HN 0.885 nan 8.280 nan 0.000 0.657 242 G N 0.026 108.849 108.800 0.038 0.000 2.296 242 G HA2 -0.335 3.626 3.960 0.002 0.000 0.282 242 G HA3 -0.335 3.626 3.960 0.002 0.000 0.282 242 G C 0.214 175.175 174.900 0.102 0.000 1.014 242 G CA 0.567 45.708 45.100 0.068 0.000 0.812 242 G HN 0.570 nan 8.290 nan 0.000 0.508 243 T N 1.469 116.075 114.554 0.086 0.000 2.799 243 T HA 0.464 4.815 4.350 0.002 0.000 0.296 243 T C 0.483 175.246 174.700 0.105 0.000 0.947 243 T CA 0.928 63.078 62.100 0.083 0.000 1.141 243 T CB 0.901 69.799 68.868 0.050 0.000 0.891 243 T HN 0.319 nan 8.240 nan 0.000 0.533 244 T N 5.607 120.270 114.554 0.182 0.000 2.864 244 T HA 0.468 4.819 4.350 0.002 0.000 0.299 244 T C -0.303 174.499 174.700 0.169 0.000 1.011 244 T CA -1.018 61.186 62.100 0.173 0.000 0.975 244 T CB 0.748 69.755 68.868 0.231 0.000 0.962 244 T HN 0.424 nan 8.240 nan 0.000 0.448 245 N N 2.024 120.793 118.700 0.116 0.000 2.380 245 N HA 0.753 5.494 4.740 0.002 0.000 0.290 245 N C -1.498 174.119 175.510 0.178 0.000 1.236 245 N CA -0.700 52.465 53.050 0.191 0.000 0.780 245 N CB 2.221 40.766 38.487 0.097 0.000 1.438 245 N HN 0.592 nan 8.380 nan 0.000 0.491 246 D N 0.250 120.783 120.400 0.222 0.000 2.812 246 D HA 0.369 5.010 4.640 0.002 0.000 0.210 246 D C -1.342 175.016 176.300 0.096 0.000 1.260 246 D CA -0.459 53.622 54.000 0.134 0.000 0.817 246 D CB 1.153 42.002 40.800 0.081 0.000 1.694 246 D HN 0.491 nan 8.370 nan 0.000 0.530 247 I N 0.058 120.678 120.570 0.085 0.000 2.498 247 I HA 0.990 5.161 4.170 0.002 0.000 0.290 247 I C -1.013 175.121 176.117 0.029 0.000 1.032 247 I CA -0.740 60.575 61.300 0.025 0.000 1.073 247 I CB 1.852 39.878 38.000 0.044 0.000 1.251 247 I HN 0.412 nan 8.210 nan 0.000 0.426 248 A N 5.094 127.909 122.820 -0.007 0.000 2.556 248 A HA 0.853 5.174 4.320 0.002 0.000 0.294 248 A C -1.375 176.162 177.584 -0.078 0.000 1.091 248 A CA -0.673 51.363 52.037 -0.002 0.000 0.704 248 A CB 2.101 21.116 19.000 0.026 0.000 1.300 248 A HN 0.564 nan 8.150 nan 0.000 0.406 249 V N 1.481 121.327 119.914 -0.113 0.000 2.495 249 V HA 0.518 4.639 4.120 0.002 0.000 0.298 249 V C -0.583 175.262 176.094 -0.417 0.000 1.031 249 V CA -0.162 61.910 62.300 -0.379 0.000 0.871 249 V CB 1.251 32.757 31.823 -0.527 0.000 0.988 249 V HN 0.666 nan 8.190 nan 0.000 0.432 250 I N 3.709 123.979 120.570 -0.500 0.000 2.465 250 I HA 0.414 4.585 4.170 0.002 0.000 0.291 250 I C -0.852 174.996 176.117 -0.448 0.000 1.014 250 I CA -0.352 60.795 61.300 -0.254 0.000 1.093 250 I CB 2.003 39.953 38.000 -0.083 0.000 1.267 250 I HN 0.529 nan 8.210 nan 0.000 0.431 251 W N 7.038 128.240 121.300 -0.165 0.000 2.322 251 W HA 0.349 5.011 4.660 0.003 0.000 0.321 251 W C -2.553 173.702 176.519 -0.440 0.000 0.991 251 W CA -1.550 55.648 57.345 -0.244 0.000 1.448 251 W CB 1.276 30.656 29.460 -0.132 0.000 1.239 251 W HN 0.169 nan 8.180 nan 0.000 0.399 255 N N 0.404 119.031 118.700 -0.121 0.000 2.377 255 N HA 0.165 4.906 4.740 0.002 0.000 0.259 255 N C -0.868 174.331 175.510 -0.518 0.000 1.332 255 N CA -0.072 52.823 53.050 -0.259 0.000 0.877 255 N CB 0.717 39.042 38.487 -0.270 0.000 1.299 255 N HN 0.157 nan 8.380 nan 0.000 0.501 256 H N -0.236 118.773 119.070 -0.102 0.000 2.990 256 H HA 0.492 5.049 4.556 0.002 0.000 0.343 256 H C -0.466 174.768 175.328 -0.157 0.000 1.270 256 H CA -0.759 55.222 56.048 -0.112 0.000 1.118 256 H CB 1.853 31.542 29.762 -0.122 0.000 1.861 256 H HN 0.053 nan 8.280 nan 0.000 0.544 257 A N 1.882 124.703 122.820 0.002 0.000 2.406 257 A HA 0.362 4.683 4.320 0.002 0.000 0.243 257 A C -2.221 175.222 177.584 -0.235 0.000 1.082 257 A CA -0.976 51.006 52.037 -0.092 0.000 0.786 257 A CB -0.524 18.430 19.000 -0.076 0.000 1.029 257 A HN 0.320 nan 8.150 nan 0.000 0.495 258 P HA 0.306 nan 4.420 nan 0.000 0.269 258 P C -0.981 176.027 177.300 -0.486 0.000 1.215 258 P CA 0.242 63.037 63.100 -0.509 0.000 0.780 258 P CB 0.347 31.642 31.700 -0.676 0.000 0.898 259 L N 1.225 122.126 121.223 -0.536 0.000 2.362 259 L HA 0.552 4.893 4.340 0.002 0.000 0.271 259 L C -0.582 176.070 176.870 -0.364 0.000 1.002 259 L CA -1.122 53.447 54.840 -0.451 0.000 0.818 259 L CB 2.085 43.849 42.059 -0.492 0.000 1.298 259 L HN 0.021 nan 8.230 nan 0.000 0.420 260 V N 3.793 123.547 119.914 -0.266 0.000 2.384 260 V HA 0.487 4.608 4.120 0.002 0.000 0.287 260 V C -0.597 175.410 176.094 -0.145 0.000 1.020 260 V CA -0.490 61.684 62.300 -0.210 0.000 0.850 260 V CB 2.016 33.732 31.823 -0.178 0.000 0.987 260 V HN 0.448 nan 8.190 nan 0.000 0.436 261 L N 6.438 127.590 121.223 -0.118 0.000 2.410 261 L HA 0.784 5.125 4.340 0.002 0.000 0.270 261 L C -0.889 175.920 176.870 -0.101 0.000 0.983 261 L CA -0.164 54.624 54.840 -0.087 0.000 0.822 261 L CB 2.135 44.166 42.059 -0.047 0.000 1.285 261 L HN 0.406 nan 8.230 nan 0.000 0.409 262 V N 3.284 123.111 119.914 -0.146 0.000 2.487 262 V HA 0.664 4.785 4.120 0.002 0.000 0.298 262 V C -0.345 175.594 176.094 -0.259 0.000 1.028 262 V CA -0.246 61.900 62.300 -0.258 0.000 0.860 262 V CB 2.029 33.599 31.823 -0.421 0.000 0.991 262 V HN 0.867 nan 8.190 nan 0.000 0.427 263 T N 1.965 116.404 114.554 -0.191 0.000 2.864 263 T HA 0.680 5.031 4.350 0.002 0.000 0.299 263 T C -1.144 173.586 174.700 0.051 0.000 1.011 263 T CA -0.596 61.452 62.100 -0.087 0.000 0.975 263 T CB 0.726 69.586 68.868 -0.014 0.000 0.962 263 T HN 0.270 nan 8.240 nan 0.000 0.448 264 Y N 2.361 122.522 120.300 -0.232 0.000 2.446 264 Y HA 0.812 5.363 4.550 0.002 0.000 0.338 264 Y C -0.630 175.172 175.900 -0.164 0.000 1.055 264 Y CA -2.462 55.426 58.100 -0.353 0.000 1.101 264 Y CB 1.944 39.843 38.460 -0.935 0.000 1.221 264 Y HN 0.816 nan 8.280 nan 0.000 0.460 265 F N 1.017 120.992 119.950 0.040 0.000 2.615 265 F HA 0.575 5.103 4.527 0.001 0.000 0.312 265 F C -0.933 175.007 175.800 0.233 0.000 1.119 265 F CA -0.371 57.732 58.000 0.173 0.000 0.979 265 F CB 2.028 41.093 39.000 0.107 0.000 1.266 265 F HN 0.410 nan 8.300 nan 0.000 0.444 266 T N 4.249 118.539 114.554 -0.439 0.000 2.868 266 T HA 0.592 4.943 4.350 0.002 0.000 0.306 266 T C -1.529 172.860 174.700 -0.519 0.000 1.224 266 T CA -0.353 61.556 62.100 -0.319 0.000 1.012 266 T CB 1.851 70.700 68.868 -0.033 0.000 1.221 266 T HN 0.760 nan 8.240 nan 0.000 0.499 267 Q N 1.717 121.377 119.800 -0.233 0.000 2.496 267 Q HA 0.450 4.791 4.340 0.002 0.000 0.286 267 Q C -1.770 174.254 176.000 0.040 0.000 1.103 267 Q CA -2.133 53.590 55.803 -0.134 0.000 0.813 267 Q CB 2.172 30.870 28.738 -0.067 0.000 1.444 267 Q HN 0.368 nan 8.270 nan 0.000 0.443 268 P HA -0.122 nan 4.420 nan 0.000 0.222 268 P C -0.393 177.038 177.300 0.219 0.000 1.153 268 P CA 1.110 64.273 63.100 0.105 0.000 0.798 268 P CB 0.374 32.099 31.700 0.041 0.000 0.796 269 E N 0.810 121.081 120.200 0.118 0.000 2.216 269 E HA 0.080 4.431 4.350 0.002 0.000 0.279 269 E C 0.741 177.167 176.600 -0.290 0.000 0.997 269 E CA -0.626 55.771 56.400 -0.005 0.000 0.817 269 E CB 1.722 31.404 29.700 -0.030 0.000 1.096 269 E HN 0.050 nan 8.360 nan 0.000 0.393 270 Q N 2.710 122.103 119.800 -0.678 0.000 2.112 270 Q HA -0.177 4.164 4.340 0.002 0.000 0.206 270 Q C 0.684 176.334 176.000 -0.584 0.000 0.987 270 Q CA 1.662 56.712 55.803 -1.256 0.000 0.858 270 Q CB 0.158 28.398 28.738 -0.829 0.000 0.905 270 Q HN 0.455 nan 8.270 nan 0.000 0.420 271 K N 0.056 120.272 120.400 -0.307 0.000 2.577 271 K HA 0.296 4.617 4.320 0.002 0.000 0.210 271 K C -0.426 176.111 176.600 -0.105 0.000 1.048 271 K CA -0.173 56.011 56.287 -0.172 0.000 1.188 271 K CB 0.763 33.193 32.500 -0.118 0.000 0.910 271 K HN 0.163 nan 8.250 nan 0.000 0.483 272 A N 2.505 125.264 122.820 -0.102 0.000 2.483 272 A HA -0.010 4.311 4.320 0.002 0.000 0.238 272 A C 0.359 177.942 177.584 -0.000 0.000 1.070 272 A CA -0.227 51.794 52.037 -0.027 0.000 0.770 272 A CB 0.054 19.056 19.000 0.003 0.000 1.008 272 A HN 0.495 nan 8.150 nan 0.000 0.497 273 E N 1.471 121.687 120.200 0.027 0.000 2.373 273 E HA 0.408 4.759 4.350 0.002 0.000 0.263 273 E C -0.418 176.226 176.600 0.074 0.000 1.073 273 E CA -0.732 55.689 56.400 0.035 0.000 0.894 273 E CB 0.512 30.231 29.700 0.032 0.000 1.008 273 E HN 0.487 nan 8.360 nan 0.000 0.420 274 R N 1.140 121.678 120.500 0.063 0.000 2.738 274 R HA 0.225 4.566 4.340 0.002 0.000 0.268 274 R C -0.097 176.261 176.300 0.098 0.000 1.062 274 R CA -0.184 55.973 56.100 0.096 0.000 1.158 274 R CB 0.478 30.813 30.300 0.058 0.000 1.046 274 R HN 0.470 nan 8.270 nan 0.000 0.493 275 R N 2.498 123.072 120.500 0.123 0.000 2.681 275 R HA 0.199 4.540 4.340 0.002 0.000 0.277 275 R C 0.265 176.532 176.300 -0.055 0.000 1.563 275 R CA -0.185 55.923 56.100 0.013 0.000 1.673 275 R CB 0.527 30.795 30.300 -0.054 0.000 1.258 275 R HN 0.573 nan 8.270 nan 0.000 0.650 276 R N 0.550 121.038 120.500 -0.019 0.000 2.152 276 R HA -0.125 4.216 4.340 0.002 0.000 0.232 276 R C 1.308 177.572 176.300 -0.060 0.000 1.117 276 R CA 1.667 57.753 56.100 -0.024 0.000 0.981 276 R CB 0.138 30.435 30.300 -0.004 0.000 0.870 276 R HN 0.434 nan 8.270 nan 0.000 0.451 277 D N 1.071 121.426 120.400 -0.074 0.000 2.178 277 D HA -0.193 4.448 4.640 0.002 0.000 0.201 277 D C 1.746 177.969 176.300 -0.129 0.000 0.980 277 D CA 1.086 55.036 54.000 -0.084 0.000 0.842 277 D CB -0.242 40.514 40.800 -0.073 0.000 0.948 277 D HN 0.299 nan 8.370 nan 0.000 0.472 278 I N 0.475 120.917 120.570 -0.213 0.000 2.315 278 I HA -0.201 3.970 4.170 0.002 0.000 0.248 278 I C 2.620 178.609 176.117 -0.214 0.000 1.117 278 I CA 0.577 61.692 61.300 -0.307 0.000 1.404 278 I CB -0.147 37.443 38.000 -0.684 0.000 1.071 278 I HN -0.025 nan 8.210 nan 0.000 0.419 279 L N 0.575 121.706 121.223 -0.153 0.000 2.056 279 L HA -0.158 4.183 4.340 0.002 0.000 0.207 279 L C 2.908 179.745 176.870 -0.056 0.000 1.078 279 L CA 1.288 56.084 54.840 -0.073 0.000 0.749 279 L CB -0.866 41.181 42.059 -0.020 0.000 0.901 279 L HN 0.213 nan 8.230 nan 0.000 0.433 280 A N 0.360 123.146 122.820 -0.057 0.000 1.902 280 A HA -0.148 4.173 4.320 0.002 0.000 0.217 280 A C 2.566 180.118 177.584 -0.054 0.000 1.181 280 A CA 1.749 53.759 52.037 -0.044 0.000 0.623 280 A CB -0.655 18.319 19.000 -0.043 0.000 0.818 280 A HN 0.392 nan 8.150 nan 0.000 0.443 281 A N -0.185 122.589 122.820 -0.076 0.000 1.902 281 A HA 0.163 4.484 4.320 0.002 0.000 0.217 281 A C 2.491 180.030 177.584 -0.074 0.000 1.181 281 A CA 2.081 54.070 52.037 -0.079 0.000 0.623 281 A CB -0.961 17.979 19.000 -0.101 0.000 0.818 281 A HN 1.044 nan 8.150 nan 0.000 0.443 282 A N -0.203 122.569 122.820 -0.080 0.000 1.930 282 A HA 0.205 4.526 4.320 0.002 0.000 0.217 282 A C 2.486 180.053 177.584 -0.028 0.000 1.175 282 A CA 1.923 53.919 52.037 -0.067 0.000 0.627 282 A CB -0.950 18.009 19.000 -0.068 0.000 0.815 282 A HN 1.028 nan 8.150 nan 0.000 0.443 283 A N -0.169 122.642 122.820 -0.015 0.000 1.933 283 A HA -0.172 4.149 4.320 0.002 0.000 0.218 283 A C 2.129 179.733 177.584 0.034 0.000 1.175 283 A CA 1.990 54.038 52.037 0.019 0.000 0.628 283 A CB -0.437 18.574 19.000 0.019 0.000 0.814 283 A HN 0.549 nan 8.150 nan 0.000 0.444 284 K N -0.337 120.063 120.400 -0.000 0.000 2.097 284 K HA -0.060 4.261 4.320 0.002 0.000 0.205 284 K C 1.790 178.406 176.600 0.026 0.000 1.050 284 K CA 1.393 57.680 56.287 0.001 0.000 0.938 284 K CB -0.284 32.198 32.500 -0.031 0.000 0.718 284 K HN 0.520 nan 8.250 nan 0.000 0.442 285 I N 0.911 121.478 120.570 -0.006 0.000 2.202 285 I HA -0.245 3.926 4.170 0.002 0.000 0.242 285 I C 2.209 178.347 176.117 0.036 0.000 1.091 285 I CA 1.255 62.542 61.300 -0.022 0.000 1.368 285 I CB -0.196 37.767 38.000 -0.060 0.000 1.058 285 I HN 0.111 nan 8.210 nan 0.000 0.410 286 V N -2.023 117.929 119.914 0.064 0.000 3.129 286 V HA -0.069 4.052 4.120 0.002 0.000 0.259 286 V C 2.115 178.354 176.094 0.242 0.000 1.116 286 V CA 1.624 63.995 62.300 0.118 0.000 1.127 286 V CB -1.183 30.702 31.823 0.104 0.000 0.742 286 V HN 0.558 nan 8.190 nan 0.000 0.474 287 T N -3.042 111.677 114.554 0.275 0.000 3.081 287 T HA 0.122 4.473 4.350 0.002 0.000 0.250 287 T C 0.830 175.747 174.700 0.361 0.000 1.100 287 T CA 0.258 62.663 62.100 0.509 0.000 1.038 287 T CB -0.821 68.323 68.868 0.460 0.000 0.962 287 T HN 0.662 nan 8.240 nan 0.000 0.516 288 H N 1.146 120.253 119.070 0.062 0.000 3.115 288 H HA 0.363 4.920 4.556 0.001 0.000 0.324 288 H C 1.626 176.861 175.328 -0.155 0.000 1.007 288 H CA 1.733 57.760 56.048 -0.035 0.000 1.385 288 H CB -0.253 29.471 29.762 -0.064 0.000 1.351 288 H HN 0.390 nan 8.280 nan 0.000 0.592 289 G N 3.508 111.928 108.800 -0.633 0.000 2.454 289 G HA2 -0.312 3.649 3.960 0.002 0.000 0.225 289 G HA3 -0.312 3.649 3.960 0.002 0.000 0.225 289 G C 0.554 175.304 174.900 -0.249 0.000 1.138 289 G CA 0.152 44.958 45.100 -0.491 0.000 0.667 289 G HN 0.603 nan 8.290 nan 0.000 0.512 290 F N 0.000 119.925 119.950 -0.042 0.000 2.286 290 F HA 0.000 4.528 4.527 0.001 0.000 0.279 290 F CA 0.000 57.959 58.000 -0.069 0.000 1.383 290 F CB 0.000 39.024 39.000 0.040 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574