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 3csq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVYVSNKYLT MSEMKVNAQY ILNYLSSNGW TKQAICGMLG NMQSESTINP DATA SEQUENCE GLWQNLDEGN TSLGFGLVQW TPASNYINWA NSQGLPYKNM DSELKRIIWE DATA SEQUENCE VNNNAQWINL RDMTFKEYIK STKTPRELAM IFLASYERPA NPNQPERGDQ DATA SEQUENCE AEYWYKNLSX XXXXXLQLAQ FPMDIINISQ GENGSFSHKG TLCIDFVGKT DATA SEQUENCE EKYPYYAPCD CTCVWRGDAS AYLAWTSDKE VMCADGSVRY ITWVNVHESP DATA SEQUENCE LPFDVGKKLK KGDLMGHTGI GXXXXGDHWH FNVIDGKEYQ GWTKKPDSCL DATA SEQUENCE AGTELHIYDV FAVNNVEIIN GNGYDWKTSD WQDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.147 176.300 -0.255 0.000 1.140 1 M CA 0.000 55.186 55.300 -0.190 0.000 0.988 1 M CB 0.000 32.422 32.600 -0.296 0.000 1.302 2 V N 1.546 121.237 119.914 -0.371 0.000 2.876 2 V HA 0.587 4.704 4.120 -0.005 0.000 0.312 2 V C -1.641 174.199 176.094 -0.423 0.000 1.085 2 V CA -0.477 61.596 62.300 -0.379 0.000 0.945 2 V CB 2.512 34.050 31.823 -0.475 0.000 1.017 2 V HN 0.819 nan 8.190 nan 0.000 0.428 3 Y N 2.505 122.738 120.300 -0.112 0.000 2.341 3 Y HA 0.615 5.162 4.550 -0.005 0.000 0.340 3 Y C 0.047 175.893 175.900 -0.090 0.000 0.997 3 Y CA -0.580 57.474 58.100 -0.077 0.000 1.149 3 Y CB 1.604 40.034 38.460 -0.049 0.000 1.171 3 Y HN 0.280 nan 8.280 nan 0.000 0.494 4 V N 3.944 123.883 119.914 0.042 0.000 2.445 4 V HA 0.582 4.699 4.120 -0.005 0.000 0.283 4 V C -0.863 175.252 176.094 0.034 0.000 1.014 4 V CA -0.544 61.757 62.300 0.003 0.000 0.852 4 V CB 1.040 32.842 31.823 -0.036 0.000 1.021 4 V HN 0.823 nan 8.190 nan 0.000 0.435 5 S N 2.429 118.150 115.700 0.034 0.000 2.587 5 S HA 0.429 4.896 4.470 -0.005 0.000 0.269 5 S C -0.683 173.941 174.600 0.041 0.000 1.154 5 S CA -0.885 57.348 58.200 0.055 0.000 0.824 5 S CB 1.797 65.030 63.200 0.056 0.000 1.118 5 S HN 0.455 nan 8.310 nan 0.000 0.462 6 N N 0.697 119.445 118.700 0.079 0.000 2.994 6 N HA 0.389 5.126 4.740 -0.005 0.000 0.306 6 N C -0.750 174.715 175.510 -0.076 0.000 1.348 6 N CA -0.123 52.973 53.050 0.077 0.000 1.109 6 N CB -0.275 38.353 38.487 0.236 0.000 1.415 6 N HN 0.648 nan 8.380 nan 0.000 0.529 7 K N -0.146 120.153 120.400 -0.168 0.000 2.533 7 K HA 0.322 4.639 4.320 -0.005 0.000 0.272 7 K C -1.629 174.756 176.600 -0.358 0.000 0.985 7 K CA -0.658 55.463 56.287 -0.277 0.000 0.876 7 K CB 0.511 32.962 32.500 -0.082 0.000 1.452 7 K HN 0.001 nan 8.250 nan 0.000 0.439 8 Y N 1.797 122.110 120.300 0.021 0.000 2.359 8 Y HA 0.317 4.865 4.550 -0.004 0.000 0.330 8 Y C 0.223 176.111 175.900 -0.020 0.000 1.143 8 Y CA -0.489 57.612 58.100 0.002 0.000 1.318 8 Y CB 0.619 39.081 38.460 0.005 0.000 1.234 8 Y HN 0.197 nan 8.280 nan 0.000 0.522 9 L N 2.474 123.754 121.223 0.094 0.000 2.375 9 L HA 0.289 4.626 4.340 -0.005 0.000 0.271 9 L C 0.693 177.568 176.870 0.009 0.000 1.107 9 L CA -0.519 54.318 54.840 -0.006 0.000 0.806 9 L CB 0.957 42.980 42.059 -0.061 0.000 1.146 9 L HN 0.642 nan 8.230 nan 0.000 0.447 10 T N 1.016 115.542 114.554 -0.047 0.000 2.860 10 T HA 0.029 4.376 4.350 -0.005 0.000 0.299 10 T C 1.107 175.804 174.700 -0.005 0.000 1.045 10 T CA -0.447 61.635 62.100 -0.030 0.000 1.071 10 T CB 0.846 69.681 68.868 -0.055 0.000 0.985 10 T HN 0.494 nan 8.240 nan 0.000 0.537 11 M N 2.299 121.914 119.600 0.025 0.000 2.089 11 M HA -0.107 4.370 4.480 -0.005 0.000 0.257 11 M C 2.563 178.938 176.300 0.126 0.000 1.071 11 M CA 1.656 57.004 55.300 0.080 0.000 1.096 11 M CB -0.987 31.636 32.600 0.038 0.000 1.330 11 M HN 0.606 nan 8.290 nan 0.000 0.403 12 S N -0.554 115.181 115.700 0.057 0.000 2.368 12 S HA -0.172 4.295 4.470 -0.005 0.000 0.225 12 S C 1.735 176.336 174.600 0.002 0.000 1.030 12 S CA 1.700 59.931 58.200 0.052 0.000 0.999 12 S CB -0.208 63.004 63.200 0.020 0.000 0.844 12 S HN 0.612 nan 8.310 nan 0.000 0.459 13 E N 0.356 120.454 120.200 -0.170 0.000 2.107 13 E HA -0.042 4.305 4.350 -0.005 0.000 0.191 13 E C 2.199 178.728 176.600 -0.117 0.000 0.982 13 E CA 0.961 57.089 56.400 -0.455 0.000 0.809 13 E CB -0.175 28.951 29.700 -0.957 0.000 0.756 13 E HN 0.493 nan 8.360 nan 0.000 0.459 14 M N 0.796 120.393 119.600 -0.005 0.000 2.108 14 M HA -0.204 4.273 4.480 -0.005 0.000 0.261 14 M C 2.427 178.763 176.300 0.059 0.000 1.066 14 M CA 1.397 56.738 55.300 0.068 0.000 1.107 14 M CB -0.190 32.552 32.600 0.236 0.000 1.356 14 M HN -0.047 nan 8.290 nan 0.000 0.406 15 K N 0.177 120.731 120.400 0.257 0.000 2.148 15 K HA -0.115 4.202 4.320 -0.005 0.000 0.204 15 K C 1.621 178.302 176.600 0.135 0.000 1.050 15 K CA 1.029 57.502 56.287 0.309 0.000 0.942 15 K CB 0.104 32.855 32.500 0.420 0.000 0.724 15 K HN 0.143 nan 8.250 nan 0.000 0.446 16 V N 1.892 121.896 119.914 0.151 0.000 2.295 16 V HA -0.252 3.865 4.120 -0.005 0.000 0.246 16 V C 1.839 178.008 176.094 0.126 0.000 1.049 16 V CA 1.954 64.359 62.300 0.174 0.000 1.024 16 V CB -0.641 31.369 31.823 0.311 0.000 0.648 16 V HN 0.395 nan 8.190 nan 0.000 0.447 17 N N 0.648 119.403 118.700 0.091 0.000 2.120 17 N HA -0.100 4.637 4.740 -0.005 0.000 0.188 17 N C 1.861 177.332 175.510 -0.064 0.000 1.024 17 N CA 1.660 54.720 53.050 0.016 0.000 0.852 17 N CB -0.674 37.801 38.487 -0.020 0.000 1.003 17 N HN 0.472 nan 8.380 nan 0.000 0.424 18 A N 0.642 123.317 122.820 -0.240 0.000 1.908 18 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 18 A C 2.233 179.704 177.584 -0.188 0.000 1.181 18 A CA 1.736 53.516 52.037 -0.427 0.000 0.627 18 A CB -0.710 17.602 19.000 -1.147 0.000 0.818 18 A HN 0.277 nan 8.150 nan 0.000 0.445 19 Q N -1.378 118.387 119.800 -0.058 0.000 2.050 19 Q HA -0.216 4.121 4.340 -0.005 0.000 0.202 19 Q C 1.851 177.876 176.000 0.041 0.000 0.980 19 Q CA 2.304 58.120 55.803 0.021 0.000 0.840 19 Q CB -0.668 28.111 28.738 0.069 0.000 0.898 19 Q HN 0.714 nan 8.270 nan 0.000 0.424 20 Y N 0.078 120.361 120.300 -0.029 0.000 2.151 20 Y HA -0.238 4.309 4.550 -0.006 0.000 0.284 20 Y C 1.762 177.657 175.900 -0.009 0.000 1.166 20 Y CA 2.057 60.153 58.100 -0.007 0.000 1.163 20 Y CB -0.145 38.307 38.460 -0.013 0.000 0.974 20 Y HN 0.191 nan 8.280 nan 0.000 0.511 21 I N -0.978 119.643 120.570 0.084 0.000 2.315 21 I HA -0.251 3.916 4.170 -0.005 0.000 0.248 21 I C 2.241 178.303 176.117 -0.091 0.000 1.117 21 I CA 0.891 62.172 61.300 -0.032 0.000 1.404 21 I CB -0.421 37.516 38.000 -0.105 0.000 1.071 21 I HN 0.284 nan 8.210 nan 0.000 0.419 22 L N 1.125 122.302 121.223 -0.076 0.000 2.042 22 L HA -0.235 4.102 4.340 -0.005 0.000 0.210 22 L C 1.955 178.794 176.870 -0.051 0.000 1.076 22 L CA 2.039 56.851 54.840 -0.047 0.000 0.749 22 L CB -0.984 41.065 42.059 -0.017 0.000 0.893 22 L HN 0.244 nan 8.230 nan 0.000 0.432 23 N N -2.147 116.502 118.700 -0.084 0.000 2.084 23 N HA -0.259 4.478 4.740 -0.005 0.000 0.190 23 N C 1.849 177.279 175.510 -0.132 0.000 1.030 23 N CA 1.444 54.426 53.050 -0.113 0.000 0.849 23 N CB -0.328 38.057 38.487 -0.170 0.000 1.012 23 N HN 0.366 nan 8.380 nan 0.000 0.423 24 Y N 1.850 121.962 120.300 -0.312 0.000 2.133 24 Y HA -0.071 4.476 4.550 -0.005 0.000 0.287 24 Y C 2.038 177.813 175.900 -0.209 0.000 1.134 24 Y CA 1.331 59.264 58.100 -0.279 0.000 1.133 24 Y CB -0.281 37.995 38.460 -0.306 0.000 0.987 24 Y HN -0.015 nan 8.280 nan 0.000 0.502 25 L N -1.389 119.825 121.223 -0.016 0.000 2.156 25 L HA -0.172 4.164 4.340 -0.005 0.000 0.208 25 L C 2.683 179.520 176.870 -0.053 0.000 1.095 25 L CA 1.299 56.003 54.840 -0.226 0.000 0.770 25 L CB -0.734 40.929 42.059 -0.659 0.000 0.914 25 L HN 0.159 nan 8.230 nan 0.000 0.439 26 S N -0.569 115.128 115.700 -0.005 0.000 2.382 26 S HA -0.218 4.249 4.470 -0.005 0.000 0.228 26 S C 2.264 176.886 174.600 0.037 0.000 1.027 26 S CA 1.761 59.994 58.200 0.055 0.000 0.991 26 S CB -0.145 63.072 63.200 0.028 0.000 0.823 26 S HN 0.455 nan 8.310 nan 0.000 0.469 27 S N 1.035 116.716 115.700 -0.032 0.000 2.453 27 S HA 0.097 4.564 4.470 -0.005 0.000 0.231 27 S C 1.318 175.899 174.600 -0.031 0.000 1.005 27 S CA 0.630 58.796 58.200 -0.056 0.000 0.949 27 S CB -0.453 62.660 63.200 -0.144 0.000 0.774 27 S HN 0.580 nan 8.310 nan 0.000 0.510 28 N N 0.324 119.026 118.700 0.003 0.000 2.295 28 N HA 0.179 4.916 4.740 -0.005 0.000 0.221 28 N C 0.963 176.618 175.510 0.243 0.000 1.129 28 N CA 0.627 53.731 53.050 0.090 0.000 0.836 28 N CB 0.625 39.163 38.487 0.085 0.000 1.040 28 N HN 0.602 nan 8.380 nan 0.000 0.494 29 G N 0.356 109.276 108.800 0.199 0.000 2.199 29 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.254 29 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.254 29 G C -0.232 174.819 174.900 0.251 0.000 0.982 29 G CA -0.292 44.921 45.100 0.188 0.000 0.632 29 G HN 0.265 nan 8.290 nan 0.000 0.529 30 W N 2.352 123.664 121.300 0.020 0.000 2.181 30 W HA 0.507 5.164 4.660 -0.006 0.000 0.335 30 W C 1.391 177.923 176.519 0.022 0.000 1.310 30 W CA 0.423 57.785 57.345 0.028 0.000 1.226 30 W CB 0.126 29.622 29.460 0.061 0.000 1.155 30 W HN 0.416 nan 8.180 nan 0.000 0.565 31 T N -0.479 114.182 114.554 0.178 0.000 2.899 31 T HA 0.154 4.500 4.350 -0.005 0.000 0.295 31 T C 1.162 175.978 174.700 0.194 0.000 1.033 31 T CA -0.697 61.480 62.100 0.128 0.000 1.084 31 T CB 1.391 70.280 68.868 0.035 0.000 0.979 31 T HN 0.573 nan 8.240 nan 0.000 0.532 32 K N 0.905 121.422 120.400 0.196 0.000 2.074 32 K HA -0.250 4.067 4.320 -0.005 0.000 0.209 32 K C 2.264 179.066 176.600 0.336 0.000 1.048 32 K CA 1.818 58.257 56.287 0.253 0.000 0.926 32 K CB -0.185 32.452 32.500 0.227 0.000 0.713 32 K HN 0.683 nan 8.250 nan 0.000 0.444 33 Q N -0.078 119.879 119.800 0.262 0.000 2.061 33 Q HA -0.131 4.206 4.340 -0.005 0.000 0.204 33 Q C 2.034 178.059 176.000 0.042 0.000 0.984 33 Q CA 2.023 57.864 55.803 0.062 0.000 0.846 33 Q CB -0.298 28.377 28.738 -0.105 0.000 0.902 33 Q HN 0.432 nan 8.270 nan 0.000 0.421 34 A N 0.278 123.090 122.820 -0.014 0.000 1.898 34 A HA -0.140 4.177 4.320 -0.005 0.000 0.216 34 A C 2.105 179.893 177.584 0.340 0.000 1.181 34 A CA 1.129 53.097 52.037 -0.115 0.000 0.620 34 A CB -0.682 18.064 19.000 -0.423 0.000 0.819 34 A HN 0.341 nan 8.150 nan 0.000 0.442 35 I N -0.463 120.357 120.570 0.417 0.000 2.127 35 I HA -0.371 3.796 4.170 -0.005 0.000 0.241 35 I C 2.479 178.716 176.117 0.201 0.000 1.075 35 I CA 1.468 62.980 61.300 0.354 0.000 1.334 35 I CB -0.519 37.613 38.000 0.220 0.000 1.040 35 I HN 0.372 nan 8.210 nan 0.000 0.405 36 C N 0.888 120.324 119.300 0.226 0.000 2.435 36 C HA -0.064 4.392 4.460 -0.005 0.000 0.279 36 C C 2.967 178.075 174.990 0.197 0.000 1.321 36 C CA 0.773 59.937 59.018 0.243 0.000 1.752 36 C CB -1.798 26.167 27.740 0.375 0.000 1.959 36 C HN 0.698 nan 8.230 nan 0.000 0.500 37 G N 0.284 109.197 108.800 0.189 0.000 2.446 37 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.217 37 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.217 37 G C 1.616 176.521 174.900 0.008 0.000 1.168 37 G CA 1.161 46.376 45.100 0.191 0.000 0.771 37 G HN 0.551 nan 8.290 nan 0.000 0.551 38 M N -0.149 119.388 119.600 -0.104 0.000 2.175 38 M HA 0.161 4.637 4.480 -0.005 0.000 0.264 38 M C 2.400 178.494 176.300 -0.343 0.000 1.063 38 M CA 1.033 55.975 55.300 -0.596 0.000 1.119 38 M CB -0.134 32.166 32.600 -0.501 0.000 1.377 38 M HN 0.184 nan 8.290 nan 0.000 0.415 39 L N -0.314 120.817 121.223 -0.154 0.000 2.127 39 L HA -0.137 4.200 4.340 -0.005 0.000 0.211 39 L C 2.530 179.405 176.870 0.009 0.000 1.089 39 L CA 1.232 55.967 54.840 -0.175 0.000 0.757 39 L CB -1.249 40.638 42.059 -0.286 0.000 0.899 39 L HN 0.516 nan 8.230 nan 0.000 0.434 40 G N -0.396 108.486 108.800 0.136 0.000 2.418 40 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.217 40 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.217 40 G C 1.417 176.369 174.900 0.088 0.000 1.158 40 G CA 0.574 45.795 45.100 0.202 0.000 0.771 40 G HN 0.348 nan 8.290 nan 0.000 0.545 41 N N 0.283 118.977 118.700 -0.010 0.000 2.106 41 N HA -0.053 4.684 4.740 -0.005 0.000 0.188 41 N C 2.401 177.888 175.510 -0.038 0.000 1.029 41 N CA 1.094 54.135 53.050 -0.015 0.000 0.848 41 N CB -0.261 38.214 38.487 -0.020 0.000 1.007 41 N HN 0.270 nan 8.380 nan 0.000 0.423 42 M N 1.222 120.753 119.600 -0.115 0.000 2.144 42 M HA -0.257 4.219 4.480 -0.005 0.000 0.260 42 M C 2.381 178.651 176.300 -0.049 0.000 1.067 42 M CA 1.533 56.762 55.300 -0.119 0.000 1.095 42 M CB -0.319 32.168 32.600 -0.189 0.000 1.365 42 M HN 0.213 nan 8.290 nan 0.000 0.406 43 Q N -0.071 119.738 119.800 0.015 0.000 2.030 43 Q HA -0.175 4.162 4.340 -0.005 0.000 0.204 43 Q C 1.944 177.977 176.000 0.055 0.000 0.986 43 Q CA 2.206 58.063 55.803 0.089 0.000 0.843 43 Q CB 0.046 28.927 28.738 0.238 0.000 0.904 43 Q HN 0.435 nan 8.270 nan 0.000 0.420 44 S N 0.653 116.377 115.700 0.041 0.000 2.383 44 S HA -0.119 4.348 4.470 -0.005 0.000 0.227 44 S C 1.640 176.252 174.600 0.020 0.000 1.026 44 S CA 1.113 59.327 58.200 0.023 0.000 0.981 44 S CB -0.152 63.061 63.200 0.021 0.000 0.818 44 S HN 0.396 nan 8.310 nan 0.000 0.472 45 E N 1.314 121.519 120.200 0.009 0.000 2.072 45 E HA -0.039 4.308 4.350 -0.005 0.000 0.190 45 E C 1.827 178.440 176.600 0.021 0.000 0.982 45 E CA 1.488 57.889 56.400 0.002 0.000 0.803 45 E CB -0.152 29.525 29.700 -0.039 0.000 0.755 45 E HN 0.649 nan 8.360 nan 0.000 0.453 46 S N -1.612 114.096 115.700 0.013 0.000 2.820 46 S HA 0.006 4.472 4.470 -0.005 0.000 0.265 46 S C 0.575 175.212 174.600 0.061 0.000 1.043 46 S CA 0.561 58.772 58.200 0.018 0.000 1.245 46 S CB 0.027 63.172 63.200 -0.090 0.000 1.187 46 S HN 0.123 nan 8.310 nan 0.000 0.673 47 T N 1.798 116.399 114.554 0.077 0.000 3.996 47 T HA -0.260 4.087 4.350 -0.005 0.000 0.348 47 T C 0.435 175.144 174.700 0.016 0.000 0.757 47 T CA 0.773 62.920 62.100 0.079 0.000 1.898 47 T CB -3.090 65.862 68.868 0.139 0.000 1.861 47 T HN 1.445 nan 8.240 nan 0.000 0.821 48 I N -1.920 118.627 120.570 -0.038 0.000 6.679 48 I HA -0.229 3.938 4.170 -0.005 0.000 0.126 48 I C 0.295 176.354 176.117 -0.096 0.000 1.811 48 I CA 0.981 62.218 61.300 -0.105 0.000 2.117 48 I CB -1.764 36.135 38.000 -0.168 0.000 3.492 48 I HN 0.702 nan 8.210 nan 0.000 0.193 49 N N 2.306 120.946 118.700 -0.101 0.000 2.491 49 N HA 0.382 5.119 4.740 -0.005 0.000 0.274 49 N C -1.815 173.585 175.510 -0.183 0.000 1.023 49 N CA -2.261 50.727 53.050 -0.104 0.000 0.902 49 N CB 1.986 40.424 38.487 -0.081 0.000 1.267 49 N HN -0.202 nan 8.380 nan 0.000 0.503 50 P HA 0.080 nan 4.420 nan 0.000 0.225 50 P C 0.804 177.864 177.300 -0.400 0.000 1.148 50 P CA 0.763 63.717 63.100 -0.244 0.000 0.779 50 P CB 0.272 31.893 31.700 -0.132 0.000 0.780 51 G N -1.369 107.275 108.800 -0.258 0.000 3.233 51 G HA2 0.149 4.106 3.960 -0.005 0.000 0.234 51 G HA3 0.149 4.106 3.960 -0.005 0.000 0.234 51 G C -0.019 174.786 174.900 -0.159 0.000 1.137 51 G CA -0.043 44.976 45.100 -0.135 0.000 0.763 51 G HN 0.180 nan 8.290 nan 0.000 0.549 52 L N 0.827 121.836 121.223 -0.357 0.000 2.331 52 L HA 0.616 4.953 4.340 -0.005 0.000 0.278 52 L C -0.865 175.906 176.870 -0.165 0.000 1.106 52 L CA -0.899 53.833 54.840 -0.179 0.000 0.824 52 L CB 0.580 42.534 42.059 -0.174 0.000 1.142 52 L HN 0.151 nan 8.230 nan 0.000 0.443 53 W N 3.797 125.155 121.300 0.097 0.000 2.496 53 W HA 0.436 5.093 4.660 -0.006 0.000 0.327 53 W C -0.102 176.496 176.519 0.131 0.000 1.086 53 W CA -0.417 57.059 57.345 0.218 0.000 1.222 53 W CB 0.921 30.533 29.460 0.254 0.000 1.304 53 W HN 0.481 nan 8.180 nan 0.000 0.547 54 Q N 2.606 122.650 119.800 0.405 0.000 2.315 54 Q HA -0.087 4.250 4.340 -0.005 0.000 0.289 54 Q C 0.504 176.664 176.000 0.267 0.000 1.044 54 Q CA 1.233 57.207 55.803 0.285 0.000 0.920 54 Q CB -0.118 28.769 28.738 0.250 0.000 1.214 54 Q HN 0.758 nan 8.270 nan 0.000 0.392 55 N N 2.790 121.621 118.700 0.218 0.000 2.778 55 N HA -0.264 4.473 4.740 -0.005 0.000 0.249 55 N C -0.392 175.220 175.510 0.171 0.000 1.069 55 N CA 0.465 53.623 53.050 0.180 0.000 0.831 55 N CB -1.214 37.353 38.487 0.134 0.000 1.142 55 N HN 0.755 nan 8.380 nan 0.000 0.573 56 L N -1.733 119.606 121.223 0.193 0.000 4.001 56 L HA -0.232 4.105 4.340 -0.005 0.000 0.413 56 L C 0.046 176.983 176.870 0.112 0.000 1.185 56 L CA 0.779 55.705 54.840 0.143 0.000 0.963 56 L CB -1.159 40.948 42.059 0.080 0.000 1.976 56 L HN 0.324 nan 8.230 nan 0.000 0.939 57 D N 1.923 122.404 120.400 0.135 0.000 2.619 57 D HA 0.170 4.807 4.640 -0.005 0.000 0.224 57 D C 0.775 176.908 176.300 -0.279 0.000 1.133 57 D CA -0.245 53.752 54.000 -0.005 0.000 1.017 57 D CB 0.212 41.044 40.800 0.053 0.000 1.077 57 D HN 0.309 nan 8.370 nan 0.000 0.503 58 E N 1.321 121.266 120.200 -0.426 0.000 3.601 58 E HA -0.053 4.294 4.350 -0.005 0.000 0.255 58 E C 1.284 177.271 176.600 -1.022 0.000 0.855 58 E CA 1.296 57.199 56.400 -0.829 0.000 0.956 58 E CB -0.668 28.821 29.700 -0.351 0.000 0.892 58 E HN 0.545 nan 8.360 nan 0.000 0.575 59 G N 4.012 111.637 108.800 -1.959 0.000 2.184 59 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.264 59 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.264 59 G C 0.296 174.807 174.900 -0.648 0.000 0.975 59 G CA 0.167 44.587 45.100 -1.134 0.000 0.642 59 G HN 0.726 nan 8.290 nan 0.000 0.536 60 N N 1.674 120.028 118.700 -0.576 0.000 2.434 60 N HA 0.216 4.953 4.740 -0.005 0.000 0.273 60 N C 1.843 177.467 175.510 0.190 0.000 1.210 60 N CA 0.916 53.896 53.050 -0.116 0.000 0.992 60 N CB 0.433 38.904 38.487 -0.027 0.000 1.355 60 N HN 0.488 nan 8.380 nan 0.000 0.495 61 T N -1.102 113.556 114.554 0.173 0.000 3.163 61 T HA -0.108 4.239 4.350 -0.005 0.000 0.260 61 T C 1.584 176.404 174.700 0.199 0.000 1.156 61 T CA 0.980 63.233 62.100 0.256 0.000 1.072 61 T CB -0.185 68.745 68.868 0.104 0.000 0.937 61 T HN 0.357 nan 8.240 nan 0.000 0.528 62 S N 0.109 115.908 115.700 0.165 0.000 2.528 62 S HA 0.345 4.812 4.470 -0.005 0.000 0.219 62 S C 0.702 175.403 174.600 0.169 0.000 0.985 62 S CA -0.556 57.724 58.200 0.134 0.000 0.914 62 S CB -0.335 62.919 63.200 0.090 0.000 0.776 62 S HN 0.508 nan 8.310 nan 0.000 0.526 63 L N 0.353 121.722 121.223 0.243 0.000 2.491 63 L HA 0.653 4.989 4.340 -0.005 0.000 0.264 63 L C 1.012 178.070 176.870 0.313 0.000 1.053 63 L CA -1.058 53.937 54.840 0.257 0.000 0.858 63 L CB 0.307 42.529 42.059 0.272 0.000 1.519 63 L HN 0.269 nan 8.230 nan 0.000 0.508 64 G N -0.255 108.714 108.800 0.282 0.000 2.442 64 G HA2 0.347 4.304 3.960 -0.005 0.000 0.249 64 G HA3 0.347 4.304 3.960 -0.005 0.000 0.249 64 G C -1.410 173.660 174.900 0.284 0.000 1.263 64 G CA 0.132 45.382 45.100 0.250 0.000 0.846 64 G HN 0.356 nan 8.290 nan 0.000 0.555 65 F N 1.159 121.125 119.950 0.026 0.000 2.608 65 F HA 0.619 5.143 4.527 -0.005 0.000 0.309 65 F C 0.426 176.230 175.800 0.007 0.000 1.103 65 F CA 0.727 58.591 58.000 -0.226 0.000 0.954 65 F CB 1.756 40.361 39.000 -0.659 0.000 1.267 65 F HN 1.351 nan 8.300 nan 0.000 0.444 66 G N 3.901 111.996 108.800 -1.176 0.000 2.698 66 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.225 66 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.225 66 G C 0.213 174.906 174.900 -0.345 0.000 1.345 66 G CA -0.330 44.301 45.100 -0.781 0.000 0.871 66 G HN 0.986 nan 8.290 nan 0.000 0.540 67 L N -0.005 121.087 121.223 -0.219 0.000 2.012 67 L HA -0.073 4.264 4.340 -0.005 0.000 0.210 67 L C 2.983 179.678 176.870 -0.292 0.000 1.073 67 L CA 2.349 57.049 54.840 -0.233 0.000 0.748 67 L CB -0.653 41.297 42.059 -0.181 0.000 0.891 67 L HN 0.988 nan 8.230 nan 0.000 0.431 68 V N -4.443 115.168 119.914 -0.505 0.000 3.647 68 V HA 0.132 4.249 4.120 -0.005 0.000 0.279 68 V C 0.506 176.399 176.094 -0.335 0.000 1.314 68 V CA -0.363 61.667 62.300 -0.449 0.000 1.125 68 V CB -0.118 31.352 31.823 -0.588 0.000 0.907 68 V HN 0.536 nan 8.190 nan 0.000 0.434 69 Q N -0.121 119.524 119.800 -0.259 0.000 2.457 69 Q HA -0.184 4.152 4.340 -0.005 0.000 0.333 69 Q C -0.495 175.514 176.000 0.014 0.000 1.448 69 Q CA 0.852 56.617 55.803 -0.064 0.000 0.891 69 Q CB -1.563 27.165 28.738 -0.017 0.000 1.142 69 Q HN 0.872 nan 8.270 nan 0.000 0.375 70 W N 0.828 122.158 121.300 0.050 0.000 2.385 70 W HA 0.062 4.720 4.660 -0.003 0.000 0.336 70 W C 0.520 177.104 176.519 0.109 0.000 1.351 70 W CA 0.649 58.050 57.345 0.093 0.000 1.295 70 W CB 0.491 30.030 29.460 0.131 0.000 1.239 70 W HN 0.108 nan 8.180 nan 0.000 0.565 71 T N 5.076 119.795 114.554 0.273 0.000 3.011 71 T HA 0.222 4.569 4.350 -0.005 0.000 0.303 71 T C -2.114 172.681 174.700 0.158 0.000 0.997 71 T CA -1.022 61.195 62.100 0.194 0.000 1.007 71 T CB 2.063 71.006 68.868 0.124 0.000 1.017 71 T HN 0.122 nan 8.240 nan 0.000 0.443 72 P HA 0.344 nan 4.420 nan 0.000 0.275 72 P C 0.861 178.291 177.300 0.216 0.000 1.227 72 P CA -0.464 62.739 63.100 0.171 0.000 0.781 72 P CB 0.795 32.571 31.700 0.126 0.000 0.906 73 A N 3.074 126.045 122.820 0.251 0.000 2.042 73 A HA -0.229 4.087 4.320 -0.005 0.000 0.222 73 A C 2.156 179.819 177.584 0.132 0.000 1.167 73 A CA 2.274 54.465 52.037 0.257 0.000 0.649 73 A CB -1.508 17.631 19.000 0.231 0.000 0.809 73 A HN 0.688 nan 8.150 nan 0.000 0.457 74 S N 0.287 116.040 115.700 0.088 0.000 2.400 74 S HA -0.251 4.216 4.470 -0.005 0.000 0.232 74 S C 1.601 176.205 174.600 0.006 0.000 1.025 74 S CA 1.383 59.585 58.200 0.004 0.000 0.993 74 S CB -0.972 62.238 63.200 0.017 0.000 0.808 74 S HN 0.773 nan 8.310 nan 0.000 0.478 75 N N 0.509 119.257 118.700 0.081 0.000 2.061 75 N HA -0.201 4.536 4.740 -0.005 0.000 0.193 75 N C 1.714 177.242 175.510 0.032 0.000 1.030 75 N CA 1.898 55.003 53.050 0.091 0.000 0.856 75 N CB -0.293 38.299 38.487 0.175 0.000 1.023 75 N HN 0.693 nan 8.380 nan 0.000 0.424 76 Y N 1.117 121.325 120.300 -0.153 0.000 2.262 76 Y HA 0.100 4.647 4.550 -0.005 0.000 0.295 76 Y C 2.115 177.919 175.900 -0.160 0.000 1.121 76 Y CA 0.663 58.547 58.100 -0.360 0.000 1.144 76 Y CB -0.105 37.872 38.460 -0.806 0.000 1.043 76 Y HN -0.071 nan 8.280 nan 0.000 0.528 77 I N 1.284 121.529 120.570 -0.542 0.000 2.208 77 I HA -0.376 3.791 4.170 -0.005 0.000 0.245 77 I C 1.606 177.426 176.117 -0.495 0.000 1.097 77 I CA 2.172 63.039 61.300 -0.723 0.000 1.363 77 I CB -0.489 37.082 38.000 -0.714 0.000 1.051 77 I HN 0.407 nan 8.210 nan 0.000 0.413 78 N N -0.545 117.973 118.700 -0.303 0.000 2.216 78 N HA -0.223 4.514 4.740 -0.005 0.000 0.183 78 N C 1.620 177.004 175.510 -0.210 0.000 1.017 78 N CA 0.982 53.903 53.050 -0.215 0.000 0.861 78 N CB -0.238 38.173 38.487 -0.127 0.000 0.986 78 N HN 0.391 nan 8.380 nan 0.000 0.428 79 W N 2.252 123.323 121.300 -0.383 0.000 2.333 79 W HA -0.188 4.470 4.660 -0.004 0.000 0.316 79 W C 2.380 178.650 176.519 -0.415 0.000 1.215 79 W CA 1.997 59.082 57.345 -0.432 0.000 1.278 79 W CB -0.375 28.770 29.460 -0.526 0.000 1.154 79 W HN 0.015 nan 8.180 nan 0.000 0.486 80 A N -0.015 122.576 122.820 -0.381 0.000 1.933 80 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 80 A C 1.795 179.129 177.584 -0.417 0.000 1.175 80 A CA 2.072 53.822 52.037 -0.477 0.000 0.628 80 A CB -1.300 17.477 19.000 -0.372 0.000 0.814 80 A HN 0.621 nan 8.150 nan 0.000 0.444 81 N N -0.515 117.980 118.700 -0.342 0.000 2.188 81 N HA -0.108 4.629 4.740 -0.005 0.000 0.184 81 N C 1.747 177.089 175.510 -0.279 0.000 1.018 81 N CA 1.314 54.211 53.050 -0.255 0.000 0.858 81 N CB -0.066 38.300 38.487 -0.201 0.000 0.989 81 N HN 0.339 nan 8.380 nan 0.000 0.426 82 S N -0.124 115.364 115.700 -0.355 0.000 2.399 82 S HA -0.079 4.388 4.470 -0.005 0.000 0.231 82 S C 1.319 175.676 174.600 -0.406 0.000 1.022 82 S CA 0.922 58.911 58.200 -0.351 0.000 0.983 82 S CB -0.095 62.874 63.200 -0.385 0.000 0.803 82 S HN 0.450 nan 8.310 nan 0.000 0.480 83 Q N -0.149 119.300 119.800 -0.585 0.000 2.319 83 Q HA 0.264 4.601 4.340 -0.005 0.000 0.202 83 Q C 1.062 176.867 176.000 -0.325 0.000 0.896 83 Q CA 0.413 55.894 55.803 -0.537 0.000 0.942 83 Q CB 0.087 28.275 28.738 -0.916 0.000 1.083 83 Q HN 0.553 nan 8.270 nan 0.000 0.510 84 G N 1.704 110.344 108.800 -0.267 0.000 2.314 84 G HA2 -0.255 3.701 3.960 -0.005 0.000 0.292 84 G HA3 -0.255 3.701 3.960 -0.005 0.000 0.292 84 G C -0.325 174.492 174.900 -0.138 0.000 1.059 84 G CA 0.182 45.183 45.100 -0.166 0.000 0.982 84 G HN 0.247 nan 8.290 nan 0.000 0.505 85 L N 0.446 121.569 121.223 -0.166 0.000 2.362 85 L HA 0.586 4.922 4.340 -0.005 0.000 0.271 85 L C -1.825 175.022 176.870 -0.039 0.000 1.002 85 L CA -2.572 52.217 54.840 -0.085 0.000 0.818 85 L CB 2.384 44.397 42.059 -0.076 0.000 1.298 85 L HN -0.036 nan 8.230 nan 0.000 0.420 86 P HA 0.018 nan 4.420 nan 0.000 0.276 86 P C -0.280 177.052 177.300 0.053 0.000 1.235 86 P CA -0.155 62.952 63.100 0.011 0.000 0.772 86 P CB 0.501 32.190 31.700 -0.018 0.000 0.871 87 Y N 2.296 122.578 120.300 -0.029 0.000 2.337 87 Y HA 0.117 4.664 4.550 -0.006 0.000 0.293 87 Y C 0.767 176.825 175.900 0.264 0.000 1.123 87 Y CA 0.583 58.693 58.100 0.016 0.000 1.201 87 Y CB -0.377 37.929 38.460 -0.255 0.000 1.011 87 Y HN 0.079 nan 8.280 nan 0.000 0.545 88 K N 2.884 122.994 120.400 -0.482 0.000 2.187 88 K HA 0.130 4.447 4.320 -0.005 0.000 0.242 88 K C -0.790 175.800 176.600 -0.018 0.000 1.179 88 K CA -0.051 56.136 56.287 -0.168 0.000 1.097 88 K CB -0.467 31.821 32.500 -0.355 0.000 1.634 88 K HN 0.385 nan 8.250 nan 0.000 0.335 89 N N 2.329 121.076 118.700 0.079 0.000 2.431 89 N HA 0.046 4.783 4.740 -0.005 0.000 0.275 89 N C 0.207 175.728 175.510 0.018 0.000 1.091 89 N CA -0.273 52.793 53.050 0.028 0.000 0.922 89 N CB 1.457 39.968 38.487 0.040 0.000 1.666 89 N HN 0.152 nan 8.380 nan 0.000 0.484 90 M N 2.839 122.400 119.600 -0.065 0.000 2.067 90 M HA -0.040 4.437 4.480 -0.005 0.000 0.260 90 M C 0.748 176.989 176.300 -0.097 0.000 1.069 90 M CA 2.032 57.262 55.300 -0.116 0.000 1.117 90 M CB -0.369 32.074 32.600 -0.261 0.000 1.334 90 M HN 0.530 nan 8.290 nan 0.000 0.407 91 D N -0.383 119.978 120.400 -0.064 0.000 2.144 91 D HA -0.101 4.536 4.640 -0.005 0.000 0.199 91 D C 2.064 178.373 176.300 0.016 0.000 0.984 91 D CA 1.655 55.600 54.000 -0.092 0.000 0.834 91 D CB -0.405 40.456 40.800 0.102 0.000 0.955 91 D HN 0.400 nan 8.370 nan 0.000 0.465 92 S N 0.627 116.399 115.700 0.120 0.000 2.383 92 S HA -0.162 4.305 4.470 -0.005 0.000 0.229 92 S C 1.801 176.589 174.600 0.314 0.000 1.030 92 S CA 1.000 59.363 58.200 0.271 0.000 1.002 92 S CB -0.163 63.217 63.200 0.301 0.000 0.829 92 S HN 0.393 nan 8.310 nan 0.000 0.467 93 E N 0.778 121.048 120.200 0.118 0.000 2.107 93 E HA -0.000 4.346 4.350 -0.005 0.000 0.191 93 E C 1.993 178.616 176.600 0.039 0.000 0.982 93 E CA 0.666 57.006 56.400 -0.101 0.000 0.809 93 E CB -0.222 29.437 29.700 -0.069 0.000 0.756 93 E HN 0.423 nan 8.360 nan 0.000 0.459 94 L N 1.013 122.212 121.223 -0.040 0.000 2.093 94 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 94 L C 2.306 179.199 176.870 0.038 0.000 1.085 94 L CA 1.117 55.889 54.840 -0.113 0.000 0.755 94 L CB -0.345 41.424 42.059 -0.482 0.000 0.904 94 L HN 0.016 nan 8.230 nan 0.000 0.435 95 K N -0.069 120.411 120.400 0.134 0.000 2.103 95 K HA -0.237 4.079 4.320 -0.005 0.000 0.207 95 K C 2.251 178.992 176.600 0.234 0.000 1.048 95 K CA 1.310 57.792 56.287 0.326 0.000 0.930 95 K CB -0.178 32.614 32.500 0.485 0.000 0.716 95 K HN 0.047 nan 8.250 nan 0.000 0.444 96 R N 1.745 122.182 120.500 -0.106 0.000 2.073 96 R HA -0.074 4.262 4.340 -0.005 0.000 0.234 96 R C 1.916 178.245 176.300 0.047 0.000 1.134 96 R CA 1.424 57.159 56.100 -0.609 0.000 0.952 96 R CB -0.604 29.227 30.300 -0.782 0.000 0.850 96 R HN 0.166 nan 8.270 nan 0.000 0.433 97 I N -0.045 120.689 120.570 0.274 0.000 2.208 97 I HA -0.277 3.890 4.170 -0.005 0.000 0.245 97 I C 2.176 178.491 176.117 0.329 0.000 1.097 97 I CA 1.422 62.967 61.300 0.409 0.000 1.363 97 I CB -0.293 37.909 38.000 0.336 0.000 1.051 97 I HN 0.149 nan 8.210 nan 0.000 0.413 98 I N -0.469 120.268 120.570 0.280 0.000 2.163 98 I HA -0.319 3.847 4.170 -0.005 0.000 0.243 98 I C 2.442 178.704 176.117 0.241 0.000 1.085 98 I CA 1.747 63.216 61.300 0.281 0.000 1.347 98 I CB -0.432 37.744 38.000 0.293 0.000 1.044 98 I HN 0.372 nan 8.210 nan 0.000 0.408 99 W N 2.148 123.510 121.300 0.103 0.000 2.318 99 W HA -0.260 4.396 4.660 -0.006 0.000 0.313 99 W C 2.456 179.009 176.519 0.056 0.000 1.221 99 W CA 2.075 59.482 57.345 0.105 0.000 1.266 99 W CB -0.230 29.277 29.460 0.078 0.000 1.150 99 W HN 0.097 nan 8.180 nan 0.000 0.496 100 E N -0.399 119.977 120.200 0.294 0.000 2.058 100 E HA -0.285 4.062 4.350 -0.005 0.000 0.194 100 E C 2.055 178.627 176.600 -0.047 0.000 0.997 100 E CA 2.319 58.839 56.400 0.200 0.000 0.801 100 E CB -0.747 29.282 29.700 0.549 0.000 0.746 100 E HN 0.182 nan 8.360 nan 0.000 0.450 101 V N 2.246 121.982 119.914 -0.297 0.000 2.231 101 V HA -0.325 3.792 4.120 -0.005 0.000 0.248 101 V C 1.912 177.831 176.094 -0.292 0.000 1.054 101 V CA 2.091 64.051 62.300 -0.566 0.000 1.015 101 V CB -0.726 30.676 31.823 -0.702 0.000 0.638 101 V HN 0.271 nan 8.190 nan 0.000 0.444 102 N N 0.893 119.463 118.700 -0.217 0.000 2.205 102 N HA -0.145 4.592 4.740 -0.005 0.000 0.186 102 N C 1.237 176.586 175.510 -0.268 0.000 1.015 102 N CA 1.639 54.573 53.050 -0.193 0.000 0.862 102 N CB -0.488 37.928 38.487 -0.118 0.000 0.986 102 N HN 0.606 nan 8.380 nan 0.000 0.429 103 N N 0.360 118.804 118.700 -0.426 0.000 2.238 103 N HA 0.054 4.791 4.740 -0.005 0.000 0.222 103 N C -0.511 174.818 175.510 -0.302 0.000 1.133 103 N CA -0.161 52.581 53.050 -0.514 0.000 0.854 103 N CB 0.117 37.892 38.487 -1.187 0.000 1.041 103 N HN -0.023 nan 8.380 nan 0.000 0.510 104 N N 0.309 118.910 118.700 -0.166 0.000 2.727 104 N HA -0.217 4.520 4.740 -0.005 0.000 0.249 104 N C -0.893 174.639 175.510 0.036 0.000 1.048 104 N CA 0.719 53.750 53.050 -0.032 0.000 0.714 104 N CB -1.116 37.354 38.487 -0.029 0.000 0.959 104 N HN 0.421 nan 8.380 nan 0.000 0.544 105 A N -0.615 122.245 122.820 0.066 0.000 2.281 105 A HA 0.670 4.986 4.320 -0.005 0.000 0.329 105 A C 1.239 178.968 177.584 0.241 0.000 1.122 105 A CA 0.936 53.060 52.037 0.145 0.000 0.850 105 A CB 0.865 19.974 19.000 0.182 0.000 1.207 105 A HN 0.504 nan 8.150 nan 0.000 0.495 106 Q N -0.817 119.063 119.800 0.134 0.000 2.049 106 Q HA -0.205 4.132 4.340 -0.005 0.000 0.174 106 Q C 0.204 176.123 176.000 -0.134 0.000 2.917 106 Q CA 2.470 58.236 55.803 -0.061 0.000 0.245 106 Q CB -1.455 27.141 28.738 -0.236 0.000 0.250 106 Q HN 0.911 nan 8.270 nan 0.000 0.396 107 W N 2.471 123.650 121.300 -0.202 0.000 2.251 107 W HA 0.437 5.096 4.660 -0.001 0.000 0.327 107 W C -0.343 176.077 176.519 -0.164 0.000 1.361 107 W CA 0.192 57.376 57.345 -0.267 0.000 1.234 107 W CB -0.103 29.219 29.460 -0.229 0.000 1.212 107 W HN 0.352 nan 8.180 nan 0.000 0.557 108 I N 6.643 126.987 120.570 -0.376 0.000 2.378 108 I HA -0.003 4.164 4.170 -0.005 0.000 0.291 108 I C 0.517 176.440 176.117 -0.324 0.000 0.992 108 I CA -0.760 60.410 61.300 -0.217 0.000 1.154 108 I CB 1.390 39.268 38.000 -0.203 0.000 1.315 108 I HN 0.314 nan 8.210 nan 0.000 0.448 109 N N 7.411 126.104 118.700 -0.012 0.000 2.671 109 N HA 0.130 4.867 4.740 -0.005 0.000 0.274 109 N C 0.265 175.760 175.510 -0.024 0.000 1.188 109 N CA 0.270 53.371 53.050 0.085 0.000 1.065 109 N CB 0.235 38.843 38.487 0.201 0.000 1.415 109 N HN 0.597 nan 8.380 nan 0.000 0.511 110 L N 1.503 122.646 121.223 -0.133 0.000 2.640 110 L HA 0.275 4.612 4.340 -0.005 0.000 0.230 110 L C 0.910 177.746 176.870 -0.058 0.000 1.123 110 L CA 0.069 54.845 54.840 -0.105 0.000 0.900 110 L CB 0.238 42.200 42.059 -0.163 0.000 1.146 110 L HN 0.143 nan 8.230 nan 0.000 0.484 111 R N 0.094 120.587 120.500 -0.013 0.000 2.637 111 R HA 0.099 4.436 4.340 -0.005 0.000 0.446 111 R C -0.373 175.974 176.300 0.078 0.000 1.024 111 R CA -0.013 56.104 56.100 0.027 0.000 1.080 111 R CB -0.036 30.280 30.300 0.026 0.000 1.421 111 R HN 0.129 nan 8.270 nan 0.000 0.593 112 D N 1.016 121.464 120.400 0.080 0.000 2.800 112 D HA -0.200 4.437 4.640 -0.005 0.000 0.232 112 D C -0.859 175.514 176.300 0.121 0.000 1.137 112 D CA 0.905 54.955 54.000 0.083 0.000 0.718 112 D CB -0.333 40.500 40.800 0.055 0.000 1.084 112 D HN 0.309 nan 8.370 nan 0.000 0.432 113 M N 1.368 121.087 119.600 0.198 0.000 2.255 113 M HA 0.178 4.655 4.480 -0.005 0.000 0.275 113 M C -0.219 176.294 176.300 0.354 0.000 1.050 113 M CA -0.435 55.012 55.300 0.244 0.000 0.978 113 M CB 1.723 34.510 32.600 0.311 0.000 1.761 113 M HN 0.060 nan 8.290 nan 0.000 0.479 114 T N 1.110 115.745 114.554 0.135 0.000 2.828 114 T HA 0.260 4.607 4.350 -0.005 0.000 0.290 114 T C 0.780 175.157 174.700 -0.539 0.000 1.019 114 T CA -0.449 61.616 62.100 -0.057 0.000 1.031 114 T CB 0.613 69.441 68.868 -0.067 0.000 1.001 114 T HN 0.576 nan 8.240 nan 0.000 0.531 115 F N 1.454 120.562 119.950 -1.404 0.000 2.126 115 F HA 0.031 4.556 4.527 -0.003 0.000 0.299 115 F C 2.263 177.669 175.800 -0.657 0.000 1.096 115 F CA 1.227 58.346 58.000 -1.469 0.000 1.255 115 F CB -0.712 37.665 39.000 -1.039 0.000 0.997 115 F HN 0.663 nan 8.300 nan 0.000 0.479 116 K N -0.210 120.029 120.400 -0.269 0.000 2.148 116 K HA -0.156 4.161 4.320 -0.005 0.000 0.204 116 K C 1.931 178.409 176.600 -0.203 0.000 1.050 116 K CA 1.403 57.539 56.287 -0.253 0.000 0.942 116 K CB -0.216 32.171 32.500 -0.187 0.000 0.724 116 K HN 0.332 nan 8.250 nan 0.000 0.446 117 E N 0.148 120.256 120.200 -0.154 0.000 2.047 117 E HA -0.214 4.133 4.350 -0.005 0.000 0.191 117 E C 1.830 178.366 176.600 -0.106 0.000 0.987 117 E CA 1.107 57.445 56.400 -0.102 0.000 0.799 117 E CB -0.163 29.512 29.700 -0.043 0.000 0.752 117 E HN 0.293 nan 8.360 nan 0.000 0.449 118 Y N 1.933 122.102 120.300 -0.219 0.000 2.081 118 Y HA -0.260 4.286 4.550 -0.006 0.000 0.280 118 Y C 2.169 177.939 175.900 -0.216 0.000 1.163 118 Y CA 2.125 60.133 58.100 -0.153 0.000 1.135 118 Y CB -0.273 38.059 38.460 -0.212 0.000 0.970 118 Y HN 0.099 nan 8.280 nan 0.000 0.498 119 I N -1.989 118.387 120.570 -0.323 0.000 2.756 119 I HA -0.124 4.042 4.170 -0.005 0.000 0.262 119 I C 1.266 177.114 176.117 -0.449 0.000 1.225 119 I CA 1.330 62.210 61.300 -0.699 0.000 1.472 119 I CB -0.304 36.869 38.000 -1.378 0.000 1.094 119 I HN -0.015 nan 8.210 nan 0.000 0.454 120 K N 1.353 121.570 120.400 -0.305 0.000 2.374 120 K HA 0.289 4.606 4.320 -0.005 0.000 0.196 120 K C 0.635 177.139 176.600 -0.159 0.000 1.023 120 K CA 0.046 56.221 56.287 -0.187 0.000 1.103 120 K CB -0.054 32.365 32.500 -0.135 0.000 0.848 120 K HN 0.321 nan 8.250 nan 0.000 0.528 121 S N 0.894 116.456 115.700 -0.230 0.000 2.565 121 S HA 0.127 4.594 4.470 -0.005 0.000 0.276 121 S C 0.877 175.393 174.600 -0.141 0.000 1.326 121 S CA -0.212 57.877 58.200 -0.185 0.000 1.045 121 S CB 0.633 63.683 63.200 -0.251 0.000 0.918 121 S HN 0.396 nan 8.310 nan 0.000 0.505 122 T N 1.424 115.923 114.554 -0.091 0.000 3.174 122 T HA 0.334 4.681 4.350 -0.005 0.000 0.269 122 T C 0.408 175.063 174.700 -0.075 0.000 1.017 122 T CA -0.457 61.603 62.100 -0.067 0.000 0.899 122 T CB -0.127 68.720 68.868 -0.035 0.000 1.077 122 T HN 0.506 nan 8.240 nan 0.000 0.552 123 K N 2.530 122.882 120.400 -0.081 0.000 2.229 123 K HA 0.237 4.553 4.320 -0.005 0.000 0.250 123 K C 0.834 177.371 176.600 -0.104 0.000 1.016 123 K CA 0.162 56.408 56.287 -0.068 0.000 0.866 123 K CB 0.143 32.619 32.500 -0.039 0.000 1.028 123 K HN 0.454 nan 8.250 nan 0.000 0.514 124 T N -1.502 112.996 114.554 -0.092 0.000 2.899 124 T HA 0.111 4.458 4.350 -0.005 0.000 0.295 124 T C -1.988 172.631 174.700 -0.134 0.000 1.033 124 T CA -1.705 60.307 62.100 -0.146 0.000 1.084 124 T CB 0.989 69.798 68.868 -0.098 0.000 0.979 124 T HN 0.239 nan 8.240 nan 0.000 0.532 125 P HA -0.120 nan 4.420 nan 0.000 0.216 125 P C 1.675 178.983 177.300 0.013 0.000 1.150 125 P CA 0.973 64.019 63.100 -0.090 0.000 0.843 125 P CB 0.015 31.655 31.700 -0.099 0.000 0.787 126 R N 0.555 121.056 120.500 0.002 0.000 2.080 126 R HA -0.192 4.144 4.340 -0.005 0.000 0.236 126 R C 2.114 178.445 176.300 0.053 0.000 1.137 126 R CA 1.907 58.027 56.100 0.034 0.000 0.943 126 R CB -0.581 29.730 30.300 0.018 0.000 0.846 126 R HN 0.164 nan 8.270 nan 0.000 0.431 127 E N 0.304 120.526 120.200 0.037 0.000 2.085 127 E HA -0.210 4.137 4.350 -0.005 0.000 0.194 127 E C 2.127 178.799 176.600 0.120 0.000 0.994 127 E CA 1.519 57.955 56.400 0.059 0.000 0.801 127 E CB -0.111 29.611 29.700 0.037 0.000 0.743 127 E HN 0.388 nan 8.360 nan 0.000 0.453 128 L N 0.360 121.665 121.223 0.137 0.000 2.093 128 L HA -0.150 4.186 4.340 -0.005 0.000 0.208 128 L C 2.555 179.671 176.870 0.410 0.000 1.085 128 L CA 0.777 55.797 54.840 0.299 0.000 0.755 128 L CB -0.415 41.731 42.059 0.146 0.000 0.904 128 L HN 0.147 nan 8.230 nan 0.000 0.435 129 A N -0.256 122.711 122.820 0.244 0.000 1.933 129 A HA -0.212 4.105 4.320 -0.005 0.000 0.218 129 A C 2.252 179.950 177.584 0.190 0.000 1.175 129 A CA 1.591 53.750 52.037 0.204 0.000 0.628 129 A CB -0.290 18.790 19.000 0.132 0.000 0.814 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 M N -0.741 118.946 119.600 0.145 0.000 2.288 130 M HA 0.130 4.607 4.480 -0.005 0.000 0.266 130 M C 2.032 178.376 176.300 0.074 0.000 1.072 130 M CA 0.841 56.195 55.300 0.089 0.000 1.132 130 M CB -1.185 31.450 32.600 0.059 0.000 1.386 130 M HN 0.399 nan 8.290 nan 0.000 0.432 131 I N -0.722 119.930 120.570 0.137 0.000 2.252 131 I HA -0.285 3.882 4.170 -0.005 0.000 0.245 131 I C 2.367 178.459 176.117 -0.041 0.000 1.102 131 I CA 1.171 62.533 61.300 0.105 0.000 1.385 131 I CB -0.487 37.682 38.000 0.282 0.000 1.064 131 I HN 0.061 nan 8.210 nan 0.000 0.414 132 F N 1.214 121.121 119.950 -0.072 0.000 2.134 132 F HA -0.247 4.276 4.527 -0.007 0.000 0.299 132 F C 2.241 177.889 175.800 -0.253 0.000 1.097 132 F CA 1.481 59.311 58.000 -0.284 0.000 1.264 132 F CB -0.151 38.724 39.000 -0.207 0.000 1.001 132 F HN -0.054 nan 8.300 nan 0.000 0.479 133 L N 0.642 121.914 121.223 0.083 0.000 1.994 133 L HA -0.099 4.238 4.340 -0.005 0.000 0.208 133 L C 2.433 179.210 176.870 -0.154 0.000 1.071 133 L CA 2.235 57.076 54.840 0.002 0.000 0.745 133 L CB -1.249 40.833 42.059 0.040 0.000 0.892 133 L HN 0.109 nan 8.230 nan 0.000 0.431 134 A N -1.773 120.939 122.820 -0.181 0.000 1.969 134 A HA -0.114 4.203 4.320 -0.005 0.000 0.218 134 A C 2.277 179.620 177.584 -0.402 0.000 1.169 134 A CA 1.938 53.837 52.037 -0.231 0.000 0.635 134 A CB -0.583 18.317 19.000 -0.167 0.000 0.810 134 A HN 0.573 nan 8.150 nan 0.000 0.445 135 S N -2.740 112.560 115.700 -0.666 0.000 2.460 135 S HA 0.103 4.570 4.470 -0.005 0.000 0.226 135 S C 1.787 175.679 174.600 -1.179 0.000 1.057 135 S CA 0.774 58.294 58.200 -1.133 0.000 0.948 135 S CB -0.444 61.553 63.200 -2.006 0.000 0.822 135 S HN 0.647 nan 8.310 nan 0.000 0.512 136 Y N 2.203 121.725 120.300 -1.297 0.000 2.239 136 Y HA 0.159 4.705 4.550 -0.007 0.000 0.293 136 Y C 2.313 177.833 175.900 -0.633 0.000 1.126 136 Y CA 1.092 58.551 58.100 -1.067 0.000 1.128 136 Y CB -0.007 37.417 38.460 -1.726 0.000 1.066 136 Y HN 0.023 nan 8.280 nan 0.000 0.516 137 E N 0.730 120.771 120.200 -0.266 0.000 2.051 137 E HA -0.081 4.266 4.350 -0.005 0.000 0.189 137 E C 0.195 176.691 176.600 -0.174 0.000 0.979 137 E CA 0.996 57.330 56.400 -0.110 0.000 0.803 137 E CB -0.215 29.498 29.700 0.023 0.000 0.761 137 E HN 0.381 nan 8.360 nan 0.000 0.451 138 R N 1.315 121.697 120.500 -0.196 0.000 3.188 138 R HA -0.122 4.214 4.340 -0.005 0.000 0.247 138 R C -2.089 174.148 176.300 -0.105 0.000 0.918 138 R CA 0.263 56.263 56.100 -0.167 0.000 0.629 138 R CB -1.981 28.198 30.300 -0.202 0.000 1.087 138 R HN 0.278 nan 8.270 nan 0.000 0.462 139 P HA 0.106 nan 4.420 nan 0.000 0.274 139 P C 0.643 177.919 177.300 -0.040 0.000 1.237 139 P CA 0.162 63.235 63.100 -0.045 0.000 0.793 139 P CB 0.800 32.484 31.700 -0.027 0.000 0.977 140 A N 1.994 124.798 122.820 -0.027 0.000 2.070 140 A HA -0.097 4.220 4.320 -0.005 0.000 0.220 140 A C 0.878 178.449 177.584 -0.021 0.000 1.159 140 A CA 1.040 53.063 52.037 -0.023 0.000 0.656 140 A CB -0.662 18.331 19.000 -0.013 0.000 0.800 140 A HN 0.594 nan 8.150 nan 0.000 0.453 141 N N 0.254 118.943 118.700 -0.018 0.000 2.621 141 N HA 0.222 4.959 4.740 -0.005 0.000 0.237 141 N C -2.327 173.171 175.510 -0.020 0.000 0.997 141 N CA -1.204 51.836 53.050 -0.016 0.000 0.918 141 N CB 1.559 40.039 38.487 -0.011 0.000 1.122 141 N HN 0.208 nan 8.380 nan 0.000 0.510 142 P HA -0.053 nan 4.420 nan 0.000 0.225 142 P C -0.419 176.870 177.300 -0.019 0.000 1.156 142 P CA 0.725 63.809 63.100 -0.027 0.000 0.787 142 P CB 0.283 31.964 31.700 -0.031 0.000 0.802 143 N N 1.142 119.833 118.700 -0.014 0.000 2.719 143 N HA 0.174 4.910 4.740 -0.005 0.000 0.243 143 N C -0.148 175.358 175.510 -0.007 0.000 1.104 143 N CA -0.105 52.938 53.050 -0.010 0.000 0.981 143 N CB 0.115 38.596 38.487 -0.010 0.000 1.290 143 N HN 0.133 nan 8.380 nan 0.000 0.513 144 Q N 1.376 121.175 119.800 -0.003 0.000 3.048 144 Q HA 0.134 4.471 4.340 -0.005 0.000 0.337 144 Q C -1.834 174.171 176.000 0.008 0.000 0.845 144 Q CA -1.436 54.368 55.803 0.001 0.000 0.942 144 Q CB 1.336 30.076 28.738 0.004 0.000 1.454 144 Q HN 0.448 nan 8.270 nan 0.000 0.392 145 P HA -0.251 nan 4.420 nan 0.000 0.219 145 P C 1.081 178.388 177.300 0.011 0.000 1.146 145 P CA 1.293 64.399 63.100 0.010 0.000 0.808 145 P CB 0.284 31.986 31.700 0.004 0.000 0.779 146 E N 1.431 121.633 120.200 0.003 0.000 2.209 146 E HA -0.209 4.138 4.350 -0.005 0.000 0.196 146 E C 1.841 178.448 176.600 0.012 0.000 0.993 146 E CA 0.968 57.366 56.400 -0.004 0.000 0.819 146 E CB -0.811 28.878 29.700 -0.017 0.000 0.745 146 E HN 0.305 nan 8.360 nan 0.000 0.477 147 R N 0.525 121.041 120.500 0.027 0.000 2.105 147 R HA -0.067 4.269 4.340 -0.005 0.000 0.239 147 R C 2.621 178.962 176.300 0.070 0.000 1.135 147 R CA 1.405 57.536 56.100 0.052 0.000 0.967 147 R CB -0.555 29.779 30.300 0.057 0.000 0.861 147 R HN 0.389 nan 8.270 nan 0.000 0.442 148 G N 0.893 109.727 108.800 0.057 0.000 2.421 148 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.217 148 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.217 148 G C 0.869 175.802 174.900 0.056 0.000 1.143 148 G CA 0.481 45.618 45.100 0.062 0.000 0.784 148 G HN 0.172 nan 8.290 nan 0.000 0.541 149 D N 0.620 121.040 120.400 0.034 0.000 2.097 149 D HA -0.099 4.538 4.640 -0.005 0.000 0.195 149 D C 2.624 178.939 176.300 0.024 0.000 0.989 149 D CA 0.957 54.969 54.000 0.020 0.000 0.827 149 D CB -0.157 40.636 40.800 -0.010 0.000 0.966 149 D HN 0.371 nan 8.370 nan 0.000 0.456 150 Q N 0.447 120.256 119.800 0.016 0.000 2.050 150 Q HA -0.070 4.267 4.340 -0.005 0.000 0.202 150 Q C 2.279 178.374 176.000 0.157 0.000 0.980 150 Q CA 1.404 57.208 55.803 0.002 0.000 0.840 150 Q CB -0.140 28.635 28.738 0.062 0.000 0.898 150 Q HN 0.208 nan 8.270 nan 0.000 0.424 151 A N 1.308 124.260 122.820 0.219 0.000 1.908 151 A HA -0.238 4.079 4.320 -0.005 0.000 0.218 151 A C 1.931 179.670 177.584 0.259 0.000 1.181 151 A CA 1.539 53.745 52.037 0.281 0.000 0.627 151 A CB -0.398 18.710 19.000 0.180 0.000 0.818 151 A HN 0.228 nan 8.150 nan 0.000 0.445 152 E N -1.507 118.792 120.200 0.165 0.000 2.204 152 E HA -0.159 4.187 4.350 -0.005 0.000 0.194 152 E C 1.731 178.432 176.600 0.169 0.000 0.989 152 E CA 1.121 57.614 56.400 0.155 0.000 0.824 152 E CB -0.410 29.342 29.700 0.087 0.000 0.756 152 E HN 0.840 nan 8.360 nan 0.000 0.477 153 Y N -0.125 120.141 120.300 -0.057 0.000 2.145 153 Y HA -0.241 4.305 4.550 -0.005 0.000 0.286 153 Y C 1.973 177.760 175.900 -0.188 0.000 1.145 153 Y CA 1.808 59.779 58.100 -0.216 0.000 1.148 153 Y CB -0.504 37.681 38.460 -0.458 0.000 0.981 153 Y HN 0.000 nan 8.280 nan 0.000 0.507 154 W N -1.495 119.960 121.300 0.260 0.000 2.381 154 W HA -0.204 4.452 4.660 -0.006 0.000 0.301 154 W C 2.353 178.920 176.519 0.080 0.000 1.205 154 W CA 1.244 58.675 57.345 0.144 0.000 1.285 154 W CB -0.974 28.594 29.460 0.181 0.000 1.133 154 W HN 0.123 nan 8.180 nan 0.000 0.521 155 Y N 1.708 122.146 120.300 0.230 0.000 2.207 155 Y HA -0.303 4.245 4.550 -0.004 0.000 0.287 155 Y C 2.558 178.490 175.900 0.053 0.000 1.156 155 Y CA 2.229 60.407 58.100 0.129 0.000 1.182 155 Y CB -0.297 38.225 38.460 0.103 0.000 0.979 155 Y HN -0.147 nan 8.280 nan 0.000 0.521 156 K N -0.290 120.140 120.400 0.050 0.000 2.062 156 K HA -0.117 4.199 4.320 -0.005 0.000 0.205 156 K C 1.032 177.540 176.600 -0.154 0.000 1.051 156 K CA 1.477 57.717 56.287 -0.078 0.000 0.941 156 K CB -0.040 32.408 32.500 -0.087 0.000 0.719 156 K HN 0.308 nan 8.250 nan 0.000 0.440 157 N N 0.345 118.928 118.700 -0.195 0.000 2.236 157 N HA 0.104 4.841 4.740 -0.005 0.000 0.196 157 N C -0.205 175.295 175.510 -0.016 0.000 1.114 157 N CA 0.154 53.096 53.050 -0.181 0.000 0.859 157 N CB 0.635 38.865 38.487 -0.429 0.000 0.982 157 N HN 0.122 nan 8.380 nan 0.000 0.493 158 L N 0.315 121.557 121.223 0.033 0.000 2.344 158 L HA 0.381 4.718 4.340 -0.005 0.000 0.272 158 L C 0.430 177.296 176.870 -0.006 0.000 1.035 158 L CA -0.312 54.568 54.840 0.067 0.000 0.807 158 L CB 1.636 43.771 42.059 0.126 0.000 1.237 158 L HN -0.129 nan 8.230 nan 0.000 0.442 167 Q N 1.869 121.788 119.800 0.198 0.000 2.340 167 Q HA 0.472 4.809 4.340 -0.005 0.000 0.249 167 Q C -0.617 175.500 176.000 0.196 0.000 0.957 167 Q CA -0.766 55.153 55.803 0.193 0.000 0.882 167 Q CB 1.985 30.797 28.738 0.124 0.000 1.235 167 Q HN 0.416 nan 8.270 nan 0.000 0.439 168 L N 1.725 123.086 121.223 0.230 0.000 2.367 168 L HA 0.332 4.669 4.340 -0.005 0.000 0.275 168 L C -0.683 176.265 176.870 0.130 0.000 1.129 168 L CA 0.222 55.167 54.840 0.175 0.000 0.839 168 L CB 0.712 42.906 42.059 0.225 0.000 1.133 168 L HN 0.673 nan 8.230 nan 0.000 0.453 169 A N 4.602 127.474 122.820 0.086 0.000 2.484 169 A HA 0.354 4.671 4.320 -0.005 0.000 0.268 169 A C -0.079 177.671 177.584 0.275 0.000 1.114 169 A CA -0.189 51.935 52.037 0.144 0.000 0.780 169 A CB -0.300 18.664 19.000 -0.059 0.000 1.061 169 A HN 0.775 nan 8.150 nan 0.000 0.505 170 Q N 2.747 122.720 119.800 0.287 0.000 2.271 170 Q HA 0.485 4.822 4.340 -0.005 0.000 0.258 170 Q C -0.714 175.445 176.000 0.265 0.000 0.936 170 Q CA -0.637 55.321 55.803 0.258 0.000 0.909 170 Q CB 0.621 29.440 28.738 0.135 0.000 1.253 170 Q HN 0.588 nan 8.270 nan 0.000 0.440 171 F N 6.902 126.952 119.950 0.166 0.000 2.604 171 F HA 0.091 4.615 4.527 -0.005 0.000 0.393 171 F C -1.644 174.050 175.800 -0.176 0.000 1.043 171 F CA -1.261 56.722 58.000 -0.028 0.000 1.227 171 F CB 0.658 39.672 39.000 0.024 0.000 1.016 171 F HN 0.706 nan 8.300 nan 0.000 0.556 172 P HA -0.175 nan 4.420 nan 0.000 0.218 172 P C 0.226 177.182 177.300 -0.574 0.000 1.148 172 P CA 1.389 63.992 63.100 -0.828 0.000 0.822 172 P CB 0.135 31.110 31.700 -1.209 0.000 0.784 173 M N -0.916 118.287 119.600 -0.663 0.000 2.472 173 M HA 0.131 4.608 4.480 -0.005 0.000 0.331 173 M C 1.089 177.507 176.300 0.198 0.000 1.170 173 M CA -0.506 54.729 55.300 -0.109 0.000 1.009 173 M CB 1.275 33.866 32.600 -0.014 0.000 1.672 173 M HN -0.298 nan 8.290 nan 0.000 0.453 174 D N 2.434 122.969 120.400 0.226 0.000 2.228 174 D HA -0.074 4.563 4.640 -0.005 0.000 0.203 174 D C 0.077 176.472 176.300 0.159 0.000 0.988 174 D CA 1.328 55.449 54.000 0.202 0.000 0.864 174 D CB 0.034 41.017 40.800 0.306 0.000 0.928 174 D HN 0.563 nan 8.370 nan 0.000 0.469 175 I N -3.055 117.621 120.570 0.177 0.000 3.006 175 I HA 0.424 4.591 4.170 -0.005 0.000 0.306 175 I C -1.154 175.012 176.117 0.081 0.000 1.250 175 I CA -1.231 60.114 61.300 0.074 0.000 0.996 175 I CB 2.837 40.852 38.000 0.025 0.000 1.261 175 I HN -0.240 nan 8.210 nan 0.000 0.442 176 I N 3.157 123.703 120.570 -0.041 0.000 2.439 176 I HA 0.489 4.656 4.170 -0.005 0.000 0.283 176 I C -1.746 174.410 176.117 0.065 0.000 1.023 176 I CA -0.211 61.072 61.300 -0.029 0.000 1.100 176 I CB 1.151 38.855 38.000 -0.492 0.000 1.238 176 I HN 0.902 nan 8.210 nan 0.000 0.445 177 N N 8.142 126.975 118.700 0.222 0.000 2.664 177 N HA 0.412 5.149 4.740 -0.005 0.000 0.257 177 N C -1.167 174.453 175.510 0.183 0.000 1.108 177 N CA -0.616 52.519 53.050 0.141 0.000 0.822 177 N CB 1.115 39.655 38.487 0.089 0.000 1.199 177 N HN 0.574 nan 8.380 nan 0.000 0.529 178 I N 2.421 123.061 120.570 0.117 0.000 2.471 178 I HA 0.006 4.173 4.170 -0.005 0.000 0.286 178 I C 1.522 177.636 176.117 -0.004 0.000 1.079 178 I CA 0.047 61.358 61.300 0.018 0.000 1.398 178 I CB 1.375 39.392 38.000 0.029 0.000 1.403 178 I HN 0.598 nan 8.210 nan 0.000 0.530 179 S N 4.293 119.974 115.700 -0.031 0.000 2.497 179 S HA 0.122 4.589 4.470 -0.005 0.000 0.218 179 S C 0.402 174.953 174.600 -0.080 0.000 1.023 179 S CA -0.223 57.949 58.200 -0.048 0.000 0.913 179 S CB 0.407 63.578 63.200 -0.048 0.000 0.800 179 S HN 0.746 nan 8.310 nan 0.000 0.505 180 Q N -0.105 119.646 119.800 -0.081 0.000 2.313 180 Q HA 0.537 4.874 4.340 -0.005 0.000 0.260 180 Q C -0.505 175.517 176.000 0.037 0.000 0.972 180 Q CA -0.506 55.250 55.803 -0.078 0.000 0.886 180 Q CB 1.568 30.161 28.738 -0.241 0.000 1.373 180 Q HN 0.390 nan 8.270 nan 0.000 0.416 181 G N 1.879 110.752 108.800 0.123 0.000 2.531 181 G HA2 0.286 4.243 3.960 -0.005 0.000 0.281 181 G HA3 0.286 4.243 3.960 -0.005 0.000 0.281 181 G C -0.635 174.477 174.900 0.353 0.000 1.382 181 G CA -0.490 44.781 45.100 0.284 0.000 1.045 181 G HN 0.670 nan 8.290 nan 0.000 0.533 182 E N 0.664 121.068 120.200 0.340 0.000 2.414 182 E HA -0.021 4.325 4.350 -0.005 0.000 0.263 182 E C 0.037 176.763 176.600 0.211 0.000 1.000 182 E CA 0.061 56.584 56.400 0.205 0.000 0.914 182 E CB 0.296 30.076 29.700 0.133 0.000 0.948 182 E HN 0.459 nan 8.360 nan 0.000 0.444 183 N N 0.798 119.600 118.700 0.170 0.000 2.708 183 N HA -0.153 4.584 4.740 -0.005 0.000 0.251 183 N C 0.077 175.677 175.510 0.149 0.000 1.123 183 N CA 0.986 54.123 53.050 0.145 0.000 0.739 183 N CB -1.160 37.391 38.487 0.107 0.000 1.113 183 N HN 0.703 nan 8.380 nan 0.000 0.561 184 G N -0.188 108.726 108.800 0.189 0.000 2.353 184 G HA2 0.201 4.157 3.960 -0.005 0.000 0.239 184 G HA3 0.201 4.157 3.960 -0.005 0.000 0.239 184 G C 0.949 175.905 174.900 0.093 0.000 1.295 184 G CA 0.246 45.412 45.100 0.110 0.000 0.884 184 G HN 0.191 nan 8.290 nan 0.000 0.537 185 S N 1.806 117.555 115.700 0.081 0.000 2.428 185 S HA -0.108 4.358 4.470 -0.005 0.000 0.230 185 S C 1.720 176.381 174.600 0.100 0.000 1.014 185 S CA 0.761 59.010 58.200 0.081 0.000 0.957 185 S CB -0.251 62.992 63.200 0.070 0.000 0.784 185 S HN 0.642 nan 8.310 nan 0.000 0.499 186 F N 2.889 122.820 119.950 -0.031 0.000 2.102 186 F HA -0.151 4.373 4.527 -0.005 0.000 0.298 186 F C 1.835 177.632 175.800 -0.005 0.000 1.105 186 F CA 1.508 59.487 58.000 -0.035 0.000 1.239 186 F CB 0.123 39.079 39.000 -0.073 0.000 0.991 186 F HN 0.299 nan 8.300 nan 0.000 0.474 187 S N -3.077 112.436 115.700 -0.311 0.000 2.874 187 S HA 0.169 4.636 4.470 -0.005 0.000 0.257 187 S C 0.080 174.780 174.600 0.167 0.000 0.975 187 S CA -0.479 57.546 58.200 -0.291 0.000 1.326 187 S CB -1.093 61.801 63.200 -0.510 0.000 1.215 187 S HN 0.589 nan 8.310 nan 0.000 0.679 188 H N 1.533 120.629 119.070 0.043 0.000 2.486 188 H HA 0.331 4.884 4.556 -0.005 0.000 0.284 188 H C -0.456 174.903 175.328 0.051 0.000 1.103 188 H CA -0.774 55.323 56.048 0.081 0.000 1.089 188 H CB 0.426 30.246 29.762 0.097 0.000 1.603 188 H HN 0.230 nan 8.280 nan 0.000 0.557 189 K N 0.854 121.336 120.400 0.136 0.000 2.436 189 K HA 0.065 4.382 4.320 -0.005 0.000 0.282 189 K C 0.988 177.626 176.600 0.064 0.000 1.044 189 K CA 0.814 57.151 56.287 0.084 0.000 1.028 189 K CB 0.737 33.266 32.500 0.048 0.000 0.919 189 K HN 0.571 nan 8.250 nan 0.000 0.474 190 G N 1.892 110.723 108.800 0.052 0.000 2.195 190 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.246 190 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.246 190 G C 0.273 175.176 174.900 0.005 0.000 0.984 190 G CA 0.497 45.611 45.100 0.024 0.000 0.633 190 G HN 0.746 nan 8.290 nan 0.000 0.525 191 T N -1.865 112.698 114.554 0.015 0.000 2.942 191 T HA 0.732 5.079 4.350 -0.005 0.000 0.289 191 T C 0.778 175.435 174.700 -0.071 0.000 1.044 191 T CA -0.695 61.382 62.100 -0.039 0.000 1.023 191 T CB 1.900 70.745 68.868 -0.038 0.000 1.123 191 T HN 0.381 nan 8.240 nan 0.000 0.512 192 L N 0.928 122.061 121.223 -0.151 0.000 2.791 192 L HA 0.307 4.644 4.340 -0.005 0.000 0.239 192 L C 0.328 177.053 176.870 -0.243 0.000 1.203 192 L CA -0.642 54.088 54.840 -0.183 0.000 1.002 192 L CB -0.221 41.668 42.059 -0.283 0.000 1.295 192 L HN 0.698 nan 8.230 nan 0.000 0.504 193 C N 1.042 120.133 119.300 -0.349 0.000 2.689 193 C HA 0.325 4.782 4.460 -0.005 0.000 0.409 193 C C 0.623 175.325 174.990 -0.482 0.000 1.293 193 C CA -0.233 58.419 59.018 -0.611 0.000 2.136 193 C CB 0.016 27.108 27.740 -1.080 0.000 2.719 193 C HN 0.232 nan 8.230 nan 0.000 0.644 194 I N 1.853 122.197 120.570 -0.376 0.000 2.582 194 I HA 0.293 4.460 4.170 -0.005 0.000 0.292 194 I C -1.075 174.878 176.117 -0.273 0.000 1.066 194 I CA -0.293 60.883 61.300 -0.206 0.000 1.053 194 I CB 1.829 39.648 38.000 -0.303 0.000 1.241 194 I HN 0.518 nan 8.210 nan 0.000 0.421 195 D N 5.683 126.045 120.400 -0.063 0.000 2.193 195 D HA 0.513 5.150 4.640 -0.005 0.000 0.244 195 D C -1.035 175.155 176.300 -0.182 0.000 1.064 195 D CA 0.193 54.233 54.000 0.067 0.000 0.845 195 D CB 1.494 42.408 40.800 0.190 0.000 1.148 195 D HN 0.108 nan 8.370 nan 0.000 0.464 196 F N 0.690 120.788 119.950 0.246 0.000 2.520 196 F HA 0.361 4.884 4.527 -0.005 0.000 0.322 196 F C 0.229 176.237 175.800 0.347 0.000 1.103 196 F CA -1.195 56.963 58.000 0.263 0.000 0.926 196 F CB 1.846 41.025 39.000 0.298 0.000 1.154 196 F HN -0.028 nan 8.300 nan 0.000 0.453 197 V N 2.930 123.093 119.914 0.415 0.000 2.532 197 V HA 0.861 4.978 4.120 -0.005 0.000 0.295 197 V C 0.145 176.357 176.094 0.197 0.000 1.041 197 V CA -0.155 62.325 62.300 0.301 0.000 0.926 197 V CB 1.403 33.332 31.823 0.176 0.000 0.992 197 V HN 0.849 nan 8.190 nan 0.000 0.457 198 G N 3.915 112.774 108.800 0.098 0.000 2.532 198 G HA2 0.304 4.261 3.960 -0.005 0.000 0.291 198 G HA3 0.304 4.261 3.960 -0.005 0.000 0.291 198 G C 0.312 174.939 174.900 -0.456 0.000 1.349 198 G CA -0.415 44.473 45.100 -0.353 0.000 1.038 198 G HN 0.812 nan 8.290 nan 0.000 0.518 199 K N -1.570 118.288 120.400 -0.904 0.000 2.211 199 K HA 0.053 4.369 4.320 -0.005 0.000 0.203 199 K C 1.087 177.608 176.600 -0.132 0.000 1.050 199 K CA 1.176 57.237 56.287 -0.377 0.000 0.945 199 K CB 0.040 32.374 32.500 -0.276 0.000 0.732 199 K HN 0.390 nan 8.250 nan 0.000 0.451 200 T N -0.223 114.298 114.554 -0.054 0.000 2.812 200 T HA 0.189 4.536 4.350 -0.005 0.000 0.294 200 T C -1.677 173.120 174.700 0.161 0.000 1.159 200 T CA -1.097 61.065 62.100 0.104 0.000 1.008 200 T CB 1.256 70.230 68.868 0.177 0.000 1.289 200 T HN 0.059 nan 8.240 nan 0.000 0.514 201 E N 2.042 122.327 120.200 0.142 0.000 2.422 201 E HA 0.347 4.694 4.350 -0.005 0.000 0.260 201 E C -0.305 176.404 176.600 0.182 0.000 1.108 201 E CA -0.554 55.938 56.400 0.153 0.000 0.943 201 E CB 0.099 29.861 29.700 0.105 0.000 0.961 201 E HN 0.497 nan 8.360 nan 0.000 0.443 202 K N 0.104 120.612 120.400 0.180 0.000 3.148 202 K HA -0.257 4.060 4.320 -0.005 0.000 0.267 202 K C -1.082 175.661 176.600 0.240 0.000 0.996 202 K CA 0.661 57.037 56.287 0.149 0.000 0.737 202 K CB -2.248 30.251 32.500 -0.002 0.000 1.308 202 K HN 0.704 nan 8.250 nan 0.000 0.470 203 Y N 1.913 122.305 120.300 0.152 0.000 2.313 203 Y HA 0.261 4.808 4.550 -0.005 0.000 0.332 203 Y C -1.856 174.041 175.900 -0.005 0.000 1.071 203 Y CA -2.017 56.153 58.100 0.116 0.000 1.169 203 Y CB 1.004 39.538 38.460 0.123 0.000 1.192 203 Y HN 0.062 nan 8.280 nan 0.000 0.487 204 P HA 0.142 nan 4.420 nan 0.000 0.274 204 P C -1.857 174.952 177.300 -0.819 0.000 1.237 204 P CA 0.235 62.775 63.100 -0.933 0.000 0.793 204 P CB 1.193 32.357 31.700 -0.893 0.000 0.977 205 Y N -1.901 117.703 120.300 -1.160 0.000 2.597 205 Y HA 0.698 5.245 4.550 -0.005 0.000 0.340 205 Y C -1.358 173.776 175.900 -1.276 0.000 1.097 205 Y CA -1.441 55.986 58.100 -1.122 0.000 1.037 205 Y CB 0.912 38.577 38.460 -1.326 0.000 1.305 205 Y HN 0.213 nan 8.280 nan 0.000 0.463 206 Y N 0.928 120.984 120.300 -0.407 0.000 2.485 206 Y HA 0.706 5.253 4.550 -0.005 0.000 0.345 206 Y C 0.280 175.971 175.900 -0.348 0.000 0.998 206 Y CA -1.282 56.608 58.100 -0.349 0.000 1.059 206 Y CB 2.138 40.438 38.460 -0.266 0.000 1.234 206 Y HN 0.992 nan 8.280 nan 0.000 0.461 207 A N 4.378 127.097 122.820 -0.168 0.000 2.573 207 A HA 0.041 4.357 4.320 -0.005 0.000 0.250 207 A C -1.684 175.839 177.584 -0.103 0.000 1.049 207 A CA -0.639 51.303 52.037 -0.159 0.000 0.767 207 A CB -0.324 18.614 19.000 -0.103 0.000 0.965 207 A HN 0.606 nan 8.150 nan 0.000 0.514 208 P HA 0.042 nan 4.420 nan 0.000 0.231 208 P C 0.258 177.610 177.300 0.085 0.000 1.168 208 P CA 1.190 64.254 63.100 -0.060 0.000 0.779 208 P CB -0.496 31.147 31.700 -0.095 0.000 0.844 209 C N -3.494 115.883 119.300 0.128 0.000 3.275 209 C HA 0.453 4.910 4.460 -0.005 0.000 0.340 209 C C -1.238 173.860 174.990 0.180 0.000 1.366 209 C CA -1.286 57.831 59.018 0.164 0.000 1.227 209 C CB 0.543 28.408 27.740 0.207 0.000 1.512 209 C HN -0.125 nan 8.230 nan 0.000 0.461 210 D N 1.524 122.012 120.400 0.146 0.000 2.487 210 D HA 0.446 5.083 4.640 -0.005 0.000 0.243 210 D C 0.479 176.904 176.300 0.207 0.000 1.154 210 D CA 0.666 54.749 54.000 0.139 0.000 0.876 210 D CB 0.483 41.345 40.800 0.104 0.000 1.161 210 D HN 1.109 nan 8.370 nan 0.000 0.478 211 C N -0.052 119.381 119.300 0.221 0.000 3.288 211 C HA 0.825 5.281 4.460 -0.005 0.000 0.318 211 C C -0.252 174.921 174.990 0.305 0.000 1.356 211 C CA -0.935 58.259 59.018 0.294 0.000 1.359 211 C CB 1.633 29.641 27.740 0.446 0.000 1.688 211 C HN 0.541 nan 8.230 nan 0.000 0.467 212 T N -0.008 114.708 114.554 0.269 0.000 2.863 212 T HA 0.528 4.875 4.350 -0.005 0.000 0.285 212 T C -0.301 174.404 174.700 0.008 0.000 1.009 212 T CA -0.178 62.026 62.100 0.173 0.000 0.989 212 T CB 1.028 69.930 68.868 0.056 0.000 1.004 212 T HN 1.330 nan 8.240 nan 0.000 0.455 213 C N 5.008 124.083 119.300 -0.375 0.000 2.576 213 C HA 0.517 4.974 4.460 -0.005 0.000 0.401 213 C C 1.422 176.130 174.990 -0.471 0.000 1.314 213 C CA -0.271 58.178 59.018 -0.948 0.000 1.855 213 C CB -1.184 25.808 27.740 -1.247 0.000 2.537 213 C HN 0.794 nan 8.230 nan 0.000 0.578 214 V N 6.376 126.047 119.914 -0.405 0.000 3.635 214 V HA 0.332 4.449 4.120 -0.005 0.000 0.266 214 V C 0.285 176.323 176.094 -0.093 0.000 1.316 214 V CA 0.037 62.228 62.300 -0.183 0.000 1.060 214 V CB 0.036 31.805 31.823 -0.090 0.000 0.820 214 V HN 0.865 nan 8.190 nan 0.000 0.447 215 W N 0.535 121.554 121.300 -0.469 0.000 3.213 215 W HA 0.560 5.216 4.660 -0.005 0.000 0.318 215 W C -1.344 174.960 176.519 -0.359 0.000 1.248 215 W CA -0.681 56.408 57.345 -0.427 0.000 1.187 215 W CB 2.166 31.185 29.460 -0.736 0.000 1.403 215 W HN -0.090 nan 8.180 nan 0.000 0.556 216 R N 2.074 122.335 120.500 -0.398 0.000 2.538 216 R HA 0.586 4.922 4.340 -0.005 0.000 0.292 216 R C -0.774 175.310 176.300 -0.361 0.000 1.008 216 R CA -0.417 55.489 56.100 -0.323 0.000 0.896 216 R CB 1.527 31.650 30.300 -0.294 0.000 1.187 216 R HN 0.560 nan 8.270 nan 0.000 0.440 217 G N 2.790 111.181 108.800 -0.682 0.000 2.671 217 G HA2 0.156 4.113 3.960 -0.005 0.000 0.318 217 G HA3 0.156 4.113 3.960 -0.005 0.000 0.318 217 G C -0.092 174.578 174.900 -0.384 0.000 1.250 217 G CA -0.503 44.210 45.100 -0.646 0.000 1.028 217 G HN 0.746 nan 8.290 nan 0.000 0.501 218 D N 2.687 122.977 120.400 -0.183 0.000 2.123 218 D HA -0.115 4.521 4.640 -0.005 0.000 0.200 218 D C 2.573 178.846 176.300 -0.046 0.000 0.976 218 D CA 1.314 55.253 54.000 -0.102 0.000 0.831 218 D CB 0.312 41.066 40.800 -0.078 0.000 0.974 218 D HN 0.467 nan 8.370 nan 0.000 0.469 219 A N 0.631 123.436 122.820 -0.025 0.000 1.898 219 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 219 A C 2.242 179.846 177.584 0.034 0.000 1.181 219 A CA 1.785 53.827 52.037 0.008 0.000 0.620 219 A CB -0.315 18.693 19.000 0.014 0.000 0.819 219 A HN 0.209 nan 8.150 nan 0.000 0.442 220 S N -1.553 114.180 115.700 0.054 0.000 2.556 220 S HA 0.410 4.877 4.470 -0.005 0.000 0.216 220 S C 0.770 175.480 174.600 0.184 0.000 0.970 220 S CA 1.052 59.321 58.200 0.114 0.000 0.912 220 S CB -0.677 62.587 63.200 0.107 0.000 0.790 220 S HN 1.916 nan 8.310 nan 0.000 0.504 221 A N 0.444 123.323 122.820 0.098 0.000 2.578 221 A HA -0.103 4.214 4.320 -0.005 0.000 0.298 221 A C -0.111 177.596 177.584 0.206 0.000 1.472 221 A CA 1.221 53.323 52.037 0.108 0.000 0.734 221 A CB -2.764 16.329 19.000 0.155 0.000 1.091 221 A HN 1.490 nan 8.150 nan 0.000 0.426 222 Y N -1.808 118.588 120.300 0.161 0.000 2.588 222 Y HA 0.866 5.413 4.550 -0.005 0.000 0.343 222 Y C -0.841 175.217 175.900 0.262 0.000 1.065 222 Y CA -2.219 56.035 58.100 0.257 0.000 1.038 222 Y CB 1.136 39.801 38.460 0.342 0.000 1.297 222 Y HN 0.289 nan 8.280 nan 0.000 0.467 223 L N 2.910 124.421 121.223 0.480 0.000 2.381 223 L HA 0.855 5.192 4.340 -0.005 0.000 0.268 223 L C -0.387 176.705 176.870 0.370 0.000 0.997 223 L CA -1.199 53.803 54.840 0.269 0.000 0.818 223 L CB 1.582 43.788 42.059 0.244 0.000 1.310 223 L HN 1.031 nan 8.230 nan 0.000 0.416 224 A N 2.050 124.895 122.820 0.042 0.000 2.324 224 A HA 0.812 5.129 4.320 -0.005 0.000 0.330 224 A C -1.686 175.614 177.584 -0.473 0.000 1.165 224 A CA -0.330 51.675 52.037 -0.053 0.000 0.813 224 A CB 0.793 19.677 19.000 -0.194 0.000 1.197 224 A HN 0.658 nan 8.150 nan 0.000 0.484 225 W N -0.448 120.574 121.300 -0.463 0.000 2.962 225 W HA 0.682 5.339 4.660 -0.006 0.000 0.341 225 W C 0.110 176.131 176.519 -0.830 0.000 1.155 225 W CA -0.237 56.685 57.345 -0.704 0.000 1.165 225 W CB 2.313 31.135 29.460 -1.062 0.000 1.435 225 W HN 0.689 nan 8.180 nan 0.000 0.546 226 T N 0.662 115.037 114.554 -0.298 0.000 2.909 226 T HA 0.490 4.837 4.350 -0.005 0.000 0.299 226 T C -0.292 174.432 174.700 0.041 0.000 1.073 226 T CA -0.631 61.374 62.100 -0.158 0.000 0.999 226 T CB 0.704 69.565 68.868 -0.011 0.000 1.098 226 T HN 0.488 nan 8.240 nan 0.000 0.477 227 S N 3.414 119.255 115.700 0.234 0.000 2.560 227 S HA 0.140 4.607 4.470 -0.005 0.000 0.284 227 S C 0.572 175.347 174.600 0.292 0.000 1.327 227 S CA -0.290 58.103 58.200 0.322 0.000 1.055 227 S CB 0.639 64.026 63.200 0.311 0.000 0.868 227 S HN 0.719 nan 8.310 nan 0.000 0.506 228 D N 1.225 121.756 120.400 0.218 0.000 2.224 228 D HA 0.129 4.766 4.640 -0.005 0.000 0.205 228 D C 0.505 176.936 176.300 0.218 0.000 0.965 228 D CA 1.230 55.353 54.000 0.204 0.000 0.852 228 D CB 0.151 41.035 40.800 0.140 0.000 0.947 228 D HN 0.430 nan 8.370 nan 0.000 0.494 229 K N 0.098 120.503 120.400 0.010 0.000 2.469 229 K HA 0.303 4.620 4.320 -0.005 0.000 0.268 229 K C -0.374 175.734 176.600 -0.820 0.000 1.027 229 K CA -0.675 55.424 56.287 -0.315 0.000 0.893 229 K CB 1.250 33.671 32.500 -0.131 0.000 1.460 229 K HN -0.127 nan 8.250 nan 0.000 0.449 230 E N 1.040 120.618 120.200 -1.035 0.000 2.442 230 E HA 0.111 4.458 4.350 -0.005 0.000 0.262 230 E C 0.077 176.495 176.600 -0.303 0.000 1.004 230 E CA -0.075 55.924 56.400 -0.668 0.000 0.928 230 E CB 0.575 30.035 29.700 -0.401 0.000 0.937 230 E HN 0.341 nan 8.360 nan 0.000 0.446 231 V N 0.371 120.160 119.914 -0.208 0.000 2.919 231 V HA 0.544 4.661 4.120 -0.005 0.000 0.316 231 V C -0.465 175.517 176.094 -0.187 0.000 1.077 231 V CA -1.333 60.893 62.300 -0.124 0.000 0.977 231 V CB 1.795 33.595 31.823 -0.039 0.000 1.039 231 V HN 0.593 nan 8.190 nan 0.000 0.441 232 M N 3.442 122.910 119.600 -0.221 0.000 2.120 232 M HA 0.532 5.009 4.480 -0.005 0.000 0.354 232 M C -0.378 175.782 176.300 -0.233 0.000 1.287 232 M CA 0.030 55.103 55.300 -0.378 0.000 1.103 232 M CB -0.349 31.831 32.600 -0.701 0.000 1.623 232 M HN 0.930 nan 8.290 nan 0.000 0.471 233 C N 3.461 122.622 119.300 -0.232 0.000 2.403 233 C HA 0.643 5.100 4.460 -0.005 0.000 0.361 233 C C 1.922 176.837 174.990 -0.125 0.000 1.274 233 C CA 0.040 58.948 59.018 -0.183 0.000 2.433 233 C CB 0.606 28.229 27.740 -0.194 0.000 2.323 233 C HN 1.005 nan 8.230 nan 0.000 0.614 234 A N 0.415 123.198 122.820 -0.063 0.000 2.015 234 A HA -0.119 4.198 4.320 -0.005 0.000 0.219 234 A C 1.709 179.286 177.584 -0.011 0.000 1.163 234 A CA 1.697 53.741 52.037 0.011 0.000 0.646 234 A CB -0.519 18.537 19.000 0.094 0.000 0.806 234 A HN 0.924 nan 8.150 nan 0.000 0.448 235 D N -0.879 119.491 120.400 -0.049 0.000 2.265 235 D HA 0.016 4.653 4.640 -0.005 0.000 0.208 235 D C 1.601 177.858 176.300 -0.072 0.000 0.977 235 D CA 1.659 55.625 54.000 -0.056 0.000 0.871 235 D CB -0.252 40.497 40.800 -0.084 0.000 0.925 235 D HN 0.628 nan 8.370 nan 0.000 0.485 236 G N -0.431 108.302 108.800 -0.112 0.000 2.179 236 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.260 236 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.260 236 G C 0.390 175.183 174.900 -0.178 0.000 0.977 236 G CA 0.726 45.731 45.100 -0.158 0.000 0.641 236 G HN 0.593 nan 8.290 nan 0.000 0.533 237 S N -0.664 114.943 115.700 -0.155 0.000 2.584 237 S HA 0.688 5.155 4.470 -0.005 0.000 0.273 237 S C 0.161 174.649 174.600 -0.186 0.000 1.311 237 S CA -0.012 58.100 58.200 -0.147 0.000 1.034 237 S CB 2.182 65.313 63.200 -0.116 0.000 0.939 237 S HN 1.722 nan 8.310 nan 0.000 0.513 238 V N 1.109 120.924 119.914 -0.166 0.000 2.350 238 V HA 0.880 4.997 4.120 -0.005 0.000 0.285 238 V C -0.372 175.652 176.094 -0.117 0.000 1.014 238 V CA -0.954 61.238 62.300 -0.179 0.000 0.831 238 V CB -0.020 31.689 31.823 -0.190 0.000 1.000 238 V HN 1.216 nan 8.190 nan 0.000 0.433 239 R N 2.582 123.015 120.500 -0.111 0.000 2.716 239 R HA 0.597 4.934 4.340 -0.005 0.000 0.271 239 R C -1.660 174.621 176.300 -0.032 0.000 1.028 239 R CA -1.005 55.073 56.100 -0.038 0.000 0.883 239 R CB 1.058 31.342 30.300 -0.026 0.000 1.250 239 R HN 0.465 nan 8.270 nan 0.000 0.465 240 Y N 1.311 121.606 120.300 -0.008 0.000 2.379 240 Y HA 0.340 4.887 4.550 -0.006 0.000 0.337 240 Y C 0.854 176.775 175.900 0.034 0.000 1.238 240 Y CA 0.197 58.313 58.100 0.027 0.000 1.405 240 Y CB 0.838 39.312 38.460 0.023 0.000 1.310 240 Y HN 0.513 nan 8.280 nan 0.000 0.569 241 I N -1.363 119.369 120.570 0.270 0.000 2.828 241 I HA 0.761 4.928 4.170 -0.005 0.000 0.302 241 I C -1.022 175.279 176.117 0.308 0.000 1.101 241 I CA -0.685 60.765 61.300 0.251 0.000 1.031 241 I CB 2.673 40.812 38.000 0.232 0.000 1.231 241 I HN 0.353 nan 8.210 nan 0.000 0.427 242 T N 3.517 118.222 114.554 0.252 0.000 2.893 242 T HA 0.658 5.005 4.350 -0.005 0.000 0.293 242 T C -1.430 173.444 174.700 0.291 0.000 1.027 242 T CA -0.372 61.809 62.100 0.135 0.000 0.988 242 T CB 1.250 70.152 68.868 0.057 0.000 1.043 242 T HN 0.811 nan 8.240 nan 0.000 0.461 243 W N 1.547 123.019 121.300 0.286 0.000 3.038 243 W HA 0.861 5.517 4.660 -0.006 0.000 0.347 243 W C -1.896 174.848 176.519 0.375 0.000 1.219 243 W CA -1.226 56.279 57.345 0.266 0.000 1.142 243 W CB 0.624 30.312 29.460 0.380 0.000 1.484 243 W HN 0.552 nan 8.180 nan 0.000 0.586 244 V N 2.353 122.643 119.914 0.627 0.000 2.735 244 V HA 0.559 4.675 4.120 -0.005 0.000 0.310 244 V C -1.469 175.178 176.094 0.922 0.000 1.061 244 V CA -0.890 61.812 62.300 0.670 0.000 0.913 244 V CB 1.872 33.922 31.823 0.378 0.000 1.005 244 V HN 0.639 nan 8.190 nan 0.000 0.428 245 N N 4.164 123.433 118.700 0.949 0.000 2.372 245 N HA 0.576 5.313 4.740 -0.005 0.000 0.285 245 N C -1.139 174.809 175.510 0.729 0.000 1.008 245 N CA -0.181 53.424 53.050 0.925 0.000 0.880 245 N CB 2.082 41.115 38.487 0.910 0.000 1.239 245 N HN 0.531 nan 8.380 nan 0.000 0.484 246 V N 3.439 123.708 119.914 0.590 0.000 2.769 246 V HA 0.446 4.563 4.120 -0.005 0.000 0.312 246 V C -0.133 176.006 176.094 0.076 0.000 1.061 246 V CA -0.067 62.364 62.300 0.219 0.000 0.931 246 V CB 0.799 32.556 31.823 -0.110 0.000 1.010 246 V HN 0.927 nan 8.190 nan 0.000 0.433 247 H N 1.286 120.536 119.070 0.300 0.000 3.819 247 H HA -0.110 4.443 4.556 -0.005 0.000 0.150 247 H C 0.679 176.114 175.328 0.178 0.000 0.791 247 H CA 0.926 57.078 56.048 0.173 0.000 1.246 247 H CB -1.256 28.510 29.762 0.007 0.000 0.824 247 H HN 0.837 nan 8.280 nan 0.000 0.490 248 E N 1.547 121.936 120.200 0.316 0.000 2.413 248 E HA 0.298 4.645 4.350 -0.005 0.000 0.263 248 E C -0.069 176.617 176.600 0.142 0.000 1.015 248 E CA 0.492 57.023 56.400 0.219 0.000 0.916 248 E CB 0.647 30.460 29.700 0.189 0.000 0.947 248 E HN 0.221 nan 8.360 nan 0.000 0.440 249 S N 4.963 120.713 115.700 0.084 0.000 2.720 249 S HA 0.387 4.854 4.470 -0.005 0.000 0.278 249 S C -2.588 172.005 174.600 -0.013 0.000 1.172 249 S CA -1.322 56.903 58.200 0.041 0.000 1.019 249 S CB 1.088 64.323 63.200 0.058 0.000 1.049 249 S HN 0.457 nan 8.310 nan 0.000 0.483 250 P HA 0.348 nan 4.420 nan 0.000 0.274 250 P C -0.627 176.646 177.300 -0.045 0.000 1.246 250 P CA -0.678 62.399 63.100 -0.038 0.000 0.795 250 P CB 0.511 32.175 31.700 -0.061 0.000 1.006 251 L N 2.394 123.594 121.223 -0.038 0.000 2.410 251 L HA 0.125 4.462 4.340 -0.005 0.000 0.273 251 L C -0.652 176.136 176.870 -0.137 0.000 1.144 251 L CA -1.307 53.509 54.840 -0.040 0.000 0.863 251 L CB 0.489 42.538 42.059 -0.017 0.000 1.140 251 L HN 0.372 nan 8.230 nan 0.000 0.463 252 P HA -0.003 nan 4.420 nan 0.000 0.221 252 P C -0.037 176.828 177.300 -0.725 0.000 1.155 252 P CA 1.051 63.761 63.100 -0.649 0.000 0.812 252 P CB 0.331 31.378 31.700 -1.088 0.000 0.801 253 F N -0.708 119.286 119.950 0.073 0.000 2.631 253 F HA 0.493 5.017 4.527 -0.005 0.000 0.328 253 F C 0.297 176.061 175.800 -0.060 0.000 1.067 253 F CA -1.225 56.801 58.000 0.043 0.000 0.969 253 F CB 1.129 40.223 39.000 0.155 0.000 1.332 253 F HN -0.367 nan 8.300 nan 0.000 0.490 254 D N 0.180 120.654 120.400 0.123 0.000 2.350 254 D HA 0.411 5.048 4.640 -0.005 0.000 0.238 254 D C -0.749 175.470 176.300 -0.136 0.000 0.989 254 D CA -0.370 53.605 54.000 -0.042 0.000 0.921 254 D CB 2.455 43.235 40.800 -0.032 0.000 1.297 254 D HN 0.087 nan 8.370 nan 0.000 0.490 255 V N 1.297 121.083 119.914 -0.214 0.000 2.720 255 V HA 0.296 4.413 4.120 -0.005 0.000 0.307 255 V C 1.640 177.626 176.094 -0.180 0.000 1.071 255 V CA 1.804 63.950 62.300 -0.255 0.000 1.199 255 V CB 0.514 32.167 31.823 -0.284 0.000 0.900 255 V HN 0.960 nan 8.190 nan 0.000 0.494 256 G N 3.565 112.258 108.800 -0.180 0.000 2.213 256 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.236 256 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.236 256 G C 0.267 175.118 174.900 -0.081 0.000 0.991 256 G CA 0.220 45.254 45.100 -0.110 0.000 0.629 256 G HN 0.896 nan 8.290 nan 0.000 0.517 257 K N 1.655 121.991 120.400 -0.105 0.000 2.451 257 K HA 0.475 4.792 4.320 -0.005 0.000 0.280 257 K C 0.278 176.884 176.600 0.010 0.000 1.020 257 K CA 0.315 56.568 56.287 -0.057 0.000 1.008 257 K CB 0.262 32.720 32.500 -0.069 0.000 0.917 257 K HN 0.282 nan 8.250 nan 0.000 0.478 258 K N 4.401 124.813 120.400 0.020 0.000 2.182 258 K HA 0.416 4.733 4.320 -0.005 0.000 0.262 258 K C -0.772 175.839 176.600 0.020 0.000 0.957 258 K CA -0.643 55.682 56.287 0.063 0.000 0.842 258 K CB 1.071 33.596 32.500 0.042 0.000 1.099 258 K HN 0.470 nan 8.250 nan 0.000 0.438 259 L N 3.062 124.314 121.223 0.049 0.000 2.362 259 L HA 0.446 4.783 4.340 -0.005 0.000 0.271 259 L C -0.242 176.635 176.870 0.011 0.000 1.002 259 L CA -1.019 53.796 54.840 -0.042 0.000 0.818 259 L CB 1.897 43.853 42.059 -0.171 0.000 1.298 259 L HN 0.453 nan 8.230 nan 0.000 0.420 260 K N 1.784 122.183 120.400 -0.001 0.000 2.118 260 K HA 0.239 4.556 4.320 -0.005 0.000 0.264 260 K C -0.303 176.306 176.600 0.016 0.000 1.000 260 K CA -0.798 55.501 56.287 0.020 0.000 0.929 260 K CB 1.337 33.845 32.500 0.014 0.000 1.021 260 K HN 0.391 nan 8.250 nan 0.000 0.463 261 K N 0.537 120.959 120.400 0.037 0.000 2.530 261 K HA -0.165 4.152 4.320 -0.005 0.000 0.280 261 K C 0.771 177.375 176.600 0.007 0.000 1.004 261 K CA 1.460 57.766 56.287 0.032 0.000 1.071 261 K CB -0.164 32.365 32.500 0.049 0.000 0.876 261 K HN 0.822 nan 8.250 nan 0.000 0.487 262 G N 2.920 111.720 108.800 -0.001 0.000 2.217 262 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.246 262 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.246 262 G C -0.270 174.651 174.900 0.036 0.000 0.990 262 G CA 0.199 45.288 45.100 -0.018 0.000 0.627 262 G HN 0.726 nan 8.290 nan 0.000 0.522 263 D N 0.293 120.712 120.400 0.031 0.000 2.382 263 D HA 0.390 5.027 4.640 -0.005 0.000 0.240 263 D C 0.837 177.187 176.300 0.084 0.000 1.146 263 D CA -0.423 53.604 54.000 0.045 0.000 0.897 263 D CB 0.946 41.729 40.800 -0.028 0.000 1.197 263 D HN 0.289 nan 8.370 nan 0.000 0.432 264 L N 2.290 123.565 121.223 0.087 0.000 2.513 264 L HA 0.032 4.369 4.340 -0.005 0.000 0.272 264 L C 0.853 177.592 176.870 -0.219 0.000 1.187 264 L CA 0.710 55.424 54.840 -0.210 0.000 0.895 264 L CB 0.390 42.358 42.059 -0.151 0.000 1.147 264 L HN 0.505 nan 8.230 nan 0.000 0.483 265 M N 3.054 122.366 119.600 -0.479 0.000 2.538 265 M HA 0.417 4.894 4.480 -0.005 0.000 0.259 265 M C 0.507 176.620 176.300 -0.311 0.000 1.217 265 M CA 0.634 55.720 55.300 -0.356 0.000 1.131 265 M CB 0.583 32.873 32.600 -0.517 0.000 1.382 265 M HN 0.724 nan 8.290 nan 0.000 0.520 266 G N -0.933 107.268 108.800 -0.998 0.000 2.428 266 G HA2 0.436 4.393 3.960 -0.005 0.000 0.304 266 G HA3 0.436 4.393 3.960 -0.005 0.000 0.304 266 G C -2.069 171.754 174.900 -1.794 0.000 1.303 266 G CA -0.772 43.651 45.100 -1.128 0.000 0.825 266 G HN 0.432 nan 8.290 nan 0.000 0.484 267 H N -0.716 117.835 119.070 -0.864 0.000 2.821 267 H HA 0.664 5.217 4.556 -0.005 0.000 0.373 267 H C 0.689 176.042 175.328 0.042 0.000 1.165 267 H CA 0.070 55.830 56.048 -0.480 0.000 1.154 267 H CB 1.709 31.323 29.762 -0.247 0.000 1.765 267 H HN 0.763 nan 8.280 nan 0.000 0.549 268 T N -0.375 114.403 114.554 0.373 0.000 2.791 268 T HA 0.485 4.831 4.350 -0.005 0.000 0.323 268 T C 0.771 175.656 174.700 0.310 0.000 1.082 268 T CA 0.261 62.627 62.100 0.443 0.000 1.084 268 T CB 0.523 69.655 68.868 0.441 0.000 0.992 268 T HN 0.917 nan 8.240 nan 0.000 0.547 269 G N -0.001 108.962 108.800 0.272 0.000 2.340 269 G HA2 0.427 4.384 3.960 -0.005 0.000 0.299 269 G HA3 0.427 4.384 3.960 -0.005 0.000 0.299 269 G C -0.381 174.608 174.900 0.149 0.000 1.291 269 G CA -0.416 44.797 45.100 0.189 0.000 0.841 269 G HN 1.319 nan 8.290 nan 0.000 0.500 270 I N -1.215 119.426 120.570 0.118 0.000 3.654 270 I HA 0.556 4.722 4.170 -0.005 0.000 0.337 270 I C 0.980 177.159 176.117 0.103 0.000 1.568 270 I CA -0.239 61.113 61.300 0.088 0.000 1.115 270 I CB 0.459 38.505 38.000 0.077 0.000 1.300 270 I HN 0.630 nan 8.210 nan 0.000 0.471 277 D N 2.338 122.864 120.400 0.210 0.000 2.346 277 D HA 0.282 4.919 4.640 -0.005 0.000 0.260 277 D C 0.189 176.713 176.300 0.373 0.000 1.252 277 D CA 0.400 54.545 54.000 0.242 0.000 0.895 277 D CB 0.518 41.424 40.800 0.177 0.000 1.097 277 D HN 0.644 nan 8.370 nan 0.000 0.489 278 H N 1.180 120.403 119.070 0.255 0.000 2.905 278 H HA 0.379 4.932 4.556 -0.005 0.000 0.280 278 H C -1.820 173.847 175.328 0.565 0.000 1.445 278 H CA -1.099 55.170 56.048 0.369 0.000 1.165 278 H CB 0.275 30.224 29.762 0.312 0.000 1.857 278 H HN 0.403 nan 8.280 nan 0.000 0.567 279 W N 2.414 123.961 121.300 0.412 0.000 2.538 279 W HA 0.445 5.101 4.660 -0.005 0.000 0.322 279 W C -1.395 175.458 176.519 0.556 0.000 1.028 279 W CA -0.945 56.607 57.345 0.344 0.000 1.228 279 W CB 0.532 30.075 29.460 0.138 0.000 1.356 279 W HN 0.832 nan 8.180 nan 0.000 0.452 280 H N 6.152 125.461 119.070 0.398 0.000 2.517 280 H HA 0.509 5.062 4.556 -0.005 0.000 0.317 280 H C -1.656 173.732 175.328 0.100 0.000 1.080 280 H CA -0.653 55.563 56.048 0.280 0.000 1.301 280 H CB 0.980 31.025 29.762 0.472 0.000 1.425 280 H HN 0.496 nan 8.280 nan 0.000 0.471 281 F N 4.952 124.626 119.950 -0.460 0.000 2.540 281 F HA 0.367 4.890 4.527 -0.005 0.000 0.317 281 F C -1.304 174.349 175.800 -0.245 0.000 1.104 281 F CA -0.993 56.796 58.000 -0.352 0.000 0.913 281 F CB 1.578 40.137 39.000 -0.734 0.000 1.170 281 F HN 0.632 nan 8.300 nan 0.000 0.450 282 N N 4.233 122.771 118.700 -0.271 0.000 2.452 282 N HA 0.423 5.160 4.740 -0.005 0.000 0.277 282 N C -2.275 173.086 175.510 -0.248 0.000 1.078 282 N CA -0.351 52.517 53.050 -0.302 0.000 0.947 282 N CB 2.372 40.759 38.487 -0.166 0.000 1.655 282 N HN 0.523 nan 8.380 nan 0.000 0.490 283 V N 4.663 124.424 119.914 -0.254 0.000 2.789 283 V HA 0.756 4.873 4.120 -0.005 0.000 0.311 283 V C -0.614 175.418 176.094 -0.104 0.000 1.073 283 V CA -0.675 61.584 62.300 -0.068 0.000 0.921 283 V CB 1.452 33.272 31.823 -0.004 0.000 1.009 283 V HN 0.635 nan 8.190 nan 0.000 0.426 284 I N 1.577 122.121 120.570 -0.042 0.000 2.957 284 I HA 0.678 4.845 4.170 -0.005 0.000 0.310 284 I C -0.475 175.614 176.117 -0.046 0.000 1.063 284 I CA -0.843 60.402 61.300 -0.092 0.000 1.033 284 I CB 1.930 39.855 38.000 -0.125 0.000 1.230 284 I HN 0.428 nan 8.210 nan 0.000 0.447 285 D N 2.074 122.430 120.400 -0.074 0.000 2.414 285 D HA 0.502 5.139 4.640 -0.005 0.000 0.242 285 D C 0.361 176.652 176.300 -0.015 0.000 1.129 285 D CA 1.682 55.656 54.000 -0.043 0.000 0.885 285 D CB 1.238 41.999 40.800 -0.064 0.000 1.198 285 D HN 1.072 nan 8.370 nan 0.000 0.437 286 G N 2.588 111.411 108.800 0.038 0.000 2.603 286 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.686 286 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.686 286 G C 0.281 175.201 174.900 0.034 0.000 1.286 286 G CA 0.058 45.178 45.100 0.033 0.000 0.871 286 G HN 0.585 nan 8.290 nan 0.000 0.568 287 K N -0.724 119.627 120.400 -0.082 0.000 2.387 287 K HA 0.427 4.744 4.320 -0.005 0.000 0.198 287 K C 0.394 176.936 176.600 -0.097 0.000 1.022 287 K CA 0.619 56.811 56.287 -0.158 0.000 1.128 287 K CB 0.589 32.766 32.500 -0.539 0.000 0.853 287 K HN 0.510 nan 8.250 nan 0.000 0.523 288 E N 1.305 121.464 120.200 -0.068 0.000 2.145 288 E HA 0.121 4.468 4.350 -0.005 0.000 0.270 288 E C -1.673 174.913 176.600 -0.023 0.000 0.906 288 E CA -1.157 55.216 56.400 -0.044 0.000 0.761 288 E CB 1.065 30.720 29.700 -0.074 0.000 1.116 288 E HN 0.213 nan 8.360 nan 0.000 0.408 289 Y N 2.608 122.848 120.300 -0.101 0.000 2.465 289 Y HA -0.000 4.546 4.550 -0.005 0.000 0.331 289 Y C 0.436 176.212 175.900 -0.207 0.000 1.102 289 Y CA 0.498 58.504 58.100 -0.157 0.000 1.358 289 Y CB 0.563 38.952 38.460 -0.118 0.000 1.213 289 Y HN 0.548 nan 8.280 nan 0.000 0.525 290 Q N 5.075 124.356 119.800 -0.866 0.000 2.135 290 Q HA 0.320 4.656 4.340 -0.005 0.000 0.222 290 Q C 0.731 176.226 176.000 -0.842 0.000 0.808 290 Q CA 0.118 55.517 55.803 -0.673 0.000 1.049 290 Q CB 1.124 29.622 28.738 -0.401 0.000 1.168 290 Q HN 1.123 nan 8.270 nan 0.000 0.483 291 G N 0.811 108.673 108.800 -1.563 0.000 2.542 291 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.235 291 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.235 291 G C -1.104 173.390 174.900 -0.676 0.000 1.286 291 G CA -0.399 44.136 45.100 -0.942 0.000 0.904 291 G HN 0.239 nan 8.290 nan 0.000 0.577 292 W N -1.274 119.824 121.300 -0.335 0.000 2.894 292 W HA 0.785 5.442 4.660 -0.005 0.000 0.345 292 W C 0.569 176.989 176.519 -0.165 0.000 1.152 292 W CA 0.132 57.342 57.345 -0.225 0.000 1.089 292 W CB 1.891 31.253 29.460 -0.164 0.000 1.454 292 W HN 0.907 nan 8.180 nan 0.000 0.589 293 T N 0.068 114.707 114.554 0.143 0.000 2.711 293 T HA 0.564 4.911 4.350 -0.005 0.000 0.302 293 T C -1.850 172.896 174.700 0.078 0.000 1.373 293 T CA -0.914 61.219 62.100 0.055 0.000 1.000 293 T CB 1.138 69.989 68.868 -0.028 0.000 1.483 293 T HN 0.321 nan 8.240 nan 0.000 0.499 294 K N 1.601 122.022 120.400 0.036 0.000 2.443 294 K HA 0.545 4.861 4.320 -0.005 0.000 0.252 294 K C -0.470 176.139 176.600 0.015 0.000 0.933 294 K CA -0.837 55.471 56.287 0.035 0.000 0.792 294 K CB 2.104 34.619 32.500 0.025 0.000 1.185 294 K HN 0.369 nan 8.250 nan 0.000 0.425 295 K N 1.337 121.748 120.400 0.019 0.000 2.564 295 K HA 0.116 4.432 4.320 -0.005 0.000 0.201 295 K C -1.822 174.786 176.600 0.012 0.000 1.086 295 K CA -0.763 55.529 56.287 0.007 0.000 1.062 295 K CB 0.946 33.444 32.500 -0.002 0.000 0.849 295 K HN 0.369 nan 8.250 nan 0.000 0.529 296 P HA 0.018 nan 4.420 nan 0.000 0.240 296 P C -0.156 177.156 177.300 0.020 0.000 1.190 296 P CA 0.487 63.595 63.100 0.013 0.000 0.781 296 P CB 0.345 32.050 31.700 0.009 0.000 0.931 297 D N -0.016 120.404 120.400 0.034 0.000 2.387 297 D HA 0.211 4.848 4.640 -0.005 0.000 0.251 297 D C 0.118 176.465 176.300 0.079 0.000 1.141 297 D CA -0.080 53.948 54.000 0.048 0.000 0.987 297 D CB 0.971 41.813 40.800 0.069 0.000 1.116 297 D HN -0.134 nan 8.370 nan 0.000 0.491 298 S N -0.345 115.420 115.700 0.109 0.000 2.545 298 S HA 0.502 4.969 4.470 -0.005 0.000 0.275 298 S C 0.068 174.849 174.600 0.302 0.000 1.299 298 S CA -0.563 57.745 58.200 0.180 0.000 1.048 298 S CB 0.159 63.415 63.200 0.093 0.000 0.938 298 S HN 0.579 nan 8.310 nan 0.000 0.496 299 C N 1.991 121.494 119.300 0.338 0.000 3.295 299 C HA 0.583 5.040 4.460 -0.005 0.000 0.341 299 C C -0.954 173.924 174.990 -0.186 0.000 1.418 299 C CA -1.349 57.744 59.018 0.126 0.000 1.240 299 C CB -0.378 27.357 27.740 -0.008 0.000 1.562 299 C HN 0.712 nan 8.230 nan 0.000 0.457 300 L N 2.391 123.294 121.223 -0.533 0.000 2.416 300 L HA 0.481 4.818 4.340 -0.005 0.000 0.272 300 L C 1.240 177.859 176.870 -0.417 0.000 1.161 300 L CA 0.293 54.696 54.840 -0.728 0.000 0.845 300 L CB 0.582 42.272 42.059 -0.616 0.000 1.119 300 L HN 1.028 nan 8.230 nan 0.000 0.464 301 A N 2.885 125.455 122.820 -0.417 0.000 2.520 301 A HA 0.522 4.839 4.320 -0.005 0.000 0.235 301 A C 0.765 178.168 177.584 -0.303 0.000 1.065 301 A CA 0.758 52.610 52.037 -0.308 0.000 0.764 301 A CB 0.004 18.822 19.000 -0.304 0.000 1.002 301 A HN 1.050 nan 8.150 nan 0.000 0.502 302 G N -0.065 108.602 108.800 -0.221 0.000 2.342 302 G HA2 0.322 4.279 3.960 -0.005 0.000 0.220 302 G HA3 0.322 4.279 3.960 -0.005 0.000 0.220 302 G C 0.008 174.809 174.900 -0.164 0.000 1.243 302 G CA 0.281 45.269 45.100 -0.187 0.000 1.083 302 G HN 2.231 nan 8.290 nan 0.000 0.500 303 T N -0.563 113.901 114.554 -0.149 0.000 2.832 303 T HA 0.628 4.975 4.350 -0.005 0.000 0.313 303 T C 0.050 174.646 174.700 -0.174 0.000 1.035 303 T CA -0.027 61.985 62.100 -0.148 0.000 0.950 303 T CB 1.119 69.912 68.868 -0.124 0.000 0.984 303 T HN 0.597 nan 8.240 nan 0.000 0.486 304 E N 3.048 123.128 120.200 -0.201 0.000 2.415 304 E HA 0.232 4.579 4.350 -0.005 0.000 0.263 304 E C -0.131 176.291 176.600 -0.297 0.000 0.995 304 E CA -0.068 56.187 56.400 -0.242 0.000 0.915 304 E CB 0.658 30.206 29.700 -0.253 0.000 0.951 304 E HN 0.616 nan 8.360 nan 0.000 0.449 305 L N 2.647 123.688 121.223 -0.303 0.000 2.332 305 L HA 0.319 4.656 4.340 -0.005 0.000 0.269 305 L C 0.328 176.916 176.870 -0.471 0.000 1.016 305 L CA -1.073 53.548 54.840 -0.365 0.000 0.809 305 L CB 1.033 42.937 42.059 -0.258 0.000 1.280 305 L HN 0.469 nan 8.230 nan 0.000 0.447 306 H N 2.027 120.836 119.070 -0.434 0.000 2.767 306 H HA 0.144 4.697 4.556 -0.005 0.000 0.316 306 H C 1.047 175.979 175.328 -0.660 0.000 1.059 306 H CA 0.111 55.718 56.048 -0.735 0.000 1.461 306 H CB 1.408 30.420 29.762 -1.250 0.000 1.475 306 H HN 0.557 nan 8.280 nan 0.000 0.531 307 I N 2.929 123.307 120.570 -0.320 0.000 2.185 307 I HA -0.394 3.772 4.170 -0.005 0.000 0.246 307 I C 1.958 178.176 176.117 0.169 0.000 1.088 307 I CA 1.647 63.008 61.300 0.103 0.000 1.347 307 I CB -0.307 37.937 38.000 0.407 0.000 1.041 307 I HN 0.652 nan 8.210 nan 0.000 0.415 308 Y N -0.799 119.412 120.300 -0.149 0.000 2.583 308 Y HA 0.024 4.571 4.550 -0.005 0.000 0.293 308 Y C 1.598 177.419 175.900 -0.132 0.000 1.157 308 Y CA 0.189 58.077 58.100 -0.354 0.000 1.315 308 Y CB -0.936 36.762 38.460 -1.270 0.000 1.021 308 Y HN 0.098 nan 8.280 nan 0.000 0.536 309 D N 0.079 120.299 120.400 -0.300 0.000 2.277 309 D HA -0.008 4.628 4.640 -0.005 0.000 0.209 309 D C 2.134 178.359 176.300 -0.126 0.000 0.970 309 D CA 0.772 54.687 54.000 -0.142 0.000 0.874 309 D CB 0.230 40.915 40.800 -0.192 0.000 0.982 309 D HN 0.361 nan 8.370 nan 0.000 0.504 310 V N 0.206 120.003 119.914 -0.194 0.000 2.331 310 V HA -0.002 4.115 4.120 -0.005 0.000 0.242 310 V C 0.534 176.409 176.094 -0.366 0.000 1.034 310 V CA 0.907 62.969 62.300 -0.396 0.000 1.027 310 V CB -0.124 31.273 31.823 -0.710 0.000 0.667 310 V HN -0.032 nan 8.190 nan 0.000 0.457 311 F N 0.218 120.275 119.950 0.179 0.000 2.415 311 F HA 0.692 5.216 4.527 -0.005 0.000 0.348 311 F C 0.483 176.461 175.800 0.297 0.000 1.119 311 F CA -0.700 57.458 58.000 0.263 0.000 1.069 311 F CB 0.822 40.087 39.000 0.443 0.000 1.124 311 F HN 0.014 nan 8.300 nan 0.000 0.472 312 A N 1.830 124.876 122.820 0.377 0.000 2.371 312 A HA 0.500 4.817 4.320 -0.005 0.000 0.257 312 A C 0.610 178.377 177.584 0.305 0.000 1.089 312 A CA -0.356 51.854 52.037 0.289 0.000 0.794 312 A CB 0.596 19.718 19.000 0.204 0.000 1.029 312 A HN 0.962 nan 8.150 nan 0.000 0.488 313 V N -0.335 119.720 119.914 0.234 0.000 3.271 313 V HA 0.176 4.292 4.120 -0.005 0.000 0.327 313 V C 0.064 176.218 176.094 0.099 0.000 1.389 313 V CA -0.649 61.734 62.300 0.140 0.000 1.156 313 V CB -1.812 30.024 31.823 0.022 0.000 1.103 313 V HN 0.702 nan 8.190 nan 0.000 0.453 314 N N 3.563 122.332 118.700 0.116 0.000 2.217 314 N HA 0.018 4.755 4.740 -0.005 0.000 0.268 314 N C 0.550 176.100 175.510 0.067 0.000 1.290 314 N CA 1.091 54.193 53.050 0.086 0.000 0.831 314 N CB -0.333 38.208 38.487 0.091 0.000 1.057 314 N HN 0.537 nan 8.380 nan 0.000 0.481 315 N N -1.260 117.467 118.700 0.045 0.000 2.741 315 N HA -0.167 4.570 4.740 -0.005 0.000 0.250 315 N C -1.382 174.149 175.510 0.034 0.000 1.115 315 N CA 0.497 53.567 53.050 0.032 0.000 0.724 315 N CB -1.179 37.323 38.487 0.025 0.000 1.090 315 N HN 0.230 nan 8.380 nan 0.000 0.558 316 V N 0.689 120.618 119.914 0.026 0.000 2.495 316 V HA 0.240 4.356 4.120 -0.005 0.000 0.298 316 V C 0.506 176.583 176.094 -0.029 0.000 1.031 316 V CA -0.705 61.599 62.300 0.007 0.000 0.871 316 V CB 2.380 34.186 31.823 -0.028 0.000 0.988 316 V HN 0.018 nan 8.190 nan 0.000 0.432 317 E N 4.633 124.820 120.200 -0.021 0.000 2.167 317 E HA 0.423 4.769 4.350 -0.005 0.000 0.284 317 E C -0.926 175.630 176.600 -0.073 0.000 1.016 317 E CA -0.250 56.131 56.400 -0.032 0.000 0.817 317 E CB 1.517 31.214 29.700 -0.006 0.000 1.080 317 E HN 0.510 nan 8.360 nan 0.000 0.397 318 I N 5.130 125.646 120.570 -0.090 0.000 2.307 318 I HA 0.171 4.338 4.170 -0.005 0.000 0.289 318 I C 1.031 177.109 176.117 -0.065 0.000 1.021 318 I CA -0.074 61.149 61.300 -0.129 0.000 1.224 318 I CB 0.928 38.818 38.000 -0.183 0.000 1.376 318 I HN 0.617 nan 8.210 nan 0.000 0.470 319 I N 5.377 125.918 120.570 -0.049 0.000 2.731 319 I HA 0.135 4.302 4.170 -0.005 0.000 0.260 319 I C 0.073 176.180 176.117 -0.016 0.000 1.138 319 I CA 0.759 62.045 61.300 -0.024 0.000 1.461 319 I CB 0.380 38.371 38.000 -0.015 0.000 1.128 319 I HN 0.613 nan 8.210 nan 0.000 0.438 320 N N -0.212 118.482 118.700 -0.009 0.000 2.578 320 N HA 0.371 5.108 4.740 -0.005 0.000 0.282 320 N C -0.328 175.204 175.510 0.037 0.000 1.119 320 N CA 0.506 53.558 53.050 0.004 0.000 0.948 320 N CB 2.068 40.558 38.487 0.006 0.000 1.546 320 N HN 0.298 nan 8.380 nan 0.000 0.525 321 G N 1.318 110.168 108.800 0.084 0.000 4.426 321 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.182 321 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.182 321 G C 0.368 175.362 174.900 0.156 0.000 1.373 321 G CA 0.134 45.311 45.100 0.128 0.000 0.879 321 G HN 0.453 nan 8.290 nan 0.000 0.294 322 N N 0.579 119.232 118.700 -0.077 0.000 2.690 322 N HA -0.160 4.577 4.740 -0.005 0.000 0.249 322 N C 1.502 176.707 175.510 -0.508 0.000 1.125 322 N CA 2.783 55.618 53.050 -0.358 0.000 0.794 322 N CB -1.274 36.855 38.487 -0.597 0.000 1.152 322 N HN 2.147 nan 8.380 nan 0.000 0.571 323 G N -2.460 106.193 108.800 -0.245 0.000 2.143 323 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.248 323 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.248 323 G C 0.166 174.923 174.900 -0.239 0.000 0.991 323 G CA 0.482 45.462 45.100 -0.200 0.000 0.689 323 G HN 0.592 nan 8.290 nan 0.000 0.522 324 Y N -0.204 119.930 120.300 -0.277 0.000 2.299 324 Y HA 0.354 4.901 4.550 -0.005 0.000 0.335 324 Y C 1.074 176.440 175.900 -0.889 0.000 1.287 324 Y CA -0.356 57.250 58.100 -0.824 0.000 1.424 324 Y CB 0.633 38.379 38.460 -1.191 0.000 1.326 324 Y HN 0.084 nan 8.280 nan 0.000 0.567 325 D N 1.969 121.756 120.400 -1.021 0.000 2.688 325 D HA 0.066 4.702 4.640 -0.005 0.000 0.228 325 D C -1.281 174.819 176.300 -0.334 0.000 1.116 325 D CA -0.313 53.390 54.000 -0.496 0.000 1.023 325 D CB -0.541 40.063 40.800 -0.327 0.000 1.100 325 D HN 0.229 nan 8.370 nan 0.000 0.487 326 W N 2.191 123.473 121.300 -0.031 0.000 2.303 326 W HA 0.270 4.927 4.660 -0.005 0.000 0.318 326 W C 0.905 177.455 176.519 0.053 0.000 1.362 326 W CA -0.627 56.754 57.345 0.060 0.000 1.234 326 W CB 0.746 30.221 29.460 0.026 0.000 1.248 326 W HN -0.106 nan 8.180 nan 0.000 0.546 327 K N 1.904 122.493 120.400 0.315 0.000 2.316 327 K HA 0.464 4.781 4.320 -0.005 0.000 0.251 327 K C -0.229 176.487 176.600 0.193 0.000 0.934 327 K CA -0.858 55.548 56.287 0.197 0.000 0.802 327 K CB 2.232 34.816 32.500 0.139 0.000 1.171 327 K HN 0.217 nan 8.250 nan 0.000 0.426 328 T N 0.197 114.837 114.554 0.143 0.000 2.943 328 T HA 0.409 4.756 4.350 -0.005 0.000 0.284 328 T C -0.977 173.794 174.700 0.118 0.000 1.015 328 T CA -0.316 61.861 62.100 0.128 0.000 1.042 328 T CB 1.176 70.105 68.868 0.101 0.000 1.055 328 T HN 0.484 nan 8.240 nan 0.000 0.500 329 S N 1.093 116.868 115.700 0.125 0.000 2.540 329 S HA 0.380 4.846 4.470 -0.005 0.000 0.275 329 S C -0.237 174.454 174.600 0.151 0.000 1.123 329 S CA -0.726 57.556 58.200 0.137 0.000 0.907 329 S CB 1.459 64.746 63.200 0.144 0.000 1.081 329 S HN 0.669 nan 8.310 nan 0.000 0.476 330 D N 1.694 122.191 120.400 0.162 0.000 2.349 330 D HA 0.073 4.710 4.640 -0.005 0.000 0.215 330 D C -0.146 176.245 176.300 0.151 0.000 1.016 330 D CA 0.138 54.215 54.000 0.129 0.000 0.870 330 D CB 0.039 40.898 40.800 0.097 0.000 0.917 330 D HN 0.558 nan 8.370 nan 0.000 0.524 331 W N 2.798 124.111 121.300 0.022 0.000 2.295 331 W HA -0.016 4.641 4.660 -0.006 0.000 0.335 331 W C 0.600 177.129 176.519 0.016 0.000 1.351 331 W CA 0.347 57.702 57.345 0.016 0.000 1.273 331 W CB 0.452 29.921 29.460 0.015 0.000 1.214 331 W HN -0.171 nan 8.180 nan 0.000 0.563 332 Q N 4.509 124.072 119.800 -0.395 0.000 2.278 332 Q HA 0.026 4.363 4.340 -0.005 0.000 0.257 332 Q C 0.537 176.346 176.000 -0.319 0.000 0.928 332 Q CA -0.309 55.316 55.803 -0.296 0.000 0.932 332 Q CB 1.582 30.124 28.738 -0.327 0.000 1.221 332 Q HN 0.503 nan 8.270 nan 0.000 0.434 333 D N 2.139 122.499 120.400 -0.067 0.000 2.097 333 D HA -0.058 4.579 4.640 -0.005 0.000 0.195 333 D C 1.023 177.301 176.300 -0.036 0.000 0.989 333 D CA 1.338 55.355 54.000 0.028 0.000 0.827 333 D CB -0.161 40.677 40.800 0.064 0.000 0.966 333 D HN 0.844 nan 8.370 nan 0.000 0.456 334 G N 0.000 108.756 108.800 -0.074 0.000 5.446 334 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 334 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 334 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925