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 2r9o_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.916 176.870 0.076 0.000 1.165 1 L CA 0.000 54.880 54.840 0.067 0.000 0.813 1 L CB 0.000 42.103 42.059 0.073 0.000 0.961 2 P HA 0.166 nan 4.420 nan 0.000 0.269 2 P C -0.125 177.249 177.300 0.124 0.000 1.215 2 P CA -0.307 62.823 63.100 0.050 0.000 0.780 2 P CB 0.786 32.472 31.700 -0.023 0.000 0.898 3 D N -0.724 119.707 120.400 0.052 0.000 2.219 3 D HA -0.016 4.623 4.640 -0.001 0.000 0.205 3 D C 0.026 176.385 176.300 0.098 0.000 0.970 3 D CA 1.297 55.337 54.000 0.068 0.000 0.851 3 D CB 0.153 40.948 40.800 -0.008 0.000 0.943 3 D HN 0.242 nan 8.370 nan 0.000 0.488 4 S N -0.820 114.827 115.700 -0.088 0.000 2.546 4 S HA 0.591 5.061 4.470 -0.001 0.000 0.274 4 S C -0.743 173.526 174.600 -0.552 0.000 1.121 4 S CA -0.788 57.210 58.200 -0.336 0.000 0.887 4 S CB 3.128 66.203 63.200 -0.209 0.000 1.094 4 S HN -0.186 nan 8.310 nan 0.000 0.474 5 V N 2.013 121.424 119.914 -0.837 0.000 2.808 5 V HA 0.614 4.733 4.120 -0.001 0.000 0.308 5 V C -1.490 174.356 176.094 -0.413 0.000 1.099 5 V CA -0.621 61.283 62.300 -0.659 0.000 0.920 5 V CB 2.227 33.587 31.823 -0.772 0.000 1.014 5 V HN 0.916 nan 8.190 nan 0.000 0.425 6 D N 2.333 122.529 120.400 -0.341 0.000 2.386 6 D HA 0.265 4.904 4.640 -0.001 0.000 0.247 6 D C 0.078 176.267 176.300 -0.184 0.000 1.336 6 D CA -0.445 53.461 54.000 -0.158 0.000 0.976 6 D CB 1.096 41.830 40.800 -0.110 0.000 1.257 6 D HN 0.478 nan 8.370 nan 0.000 0.570 7 W N 2.603 123.896 121.300 -0.011 0.000 2.468 7 W HA -0.008 4.652 4.660 -0.001 0.000 0.262 7 W C 2.103 178.629 176.519 0.012 0.000 1.241 7 W CA 0.245 57.594 57.345 0.007 0.000 1.232 7 W CB 0.134 29.614 29.460 0.035 0.000 1.124 7 W HN 0.328 nan 8.180 nan 0.000 0.597 8 R N 0.083 120.673 120.500 0.149 0.000 2.092 8 R HA -0.117 4.222 4.340 -0.001 0.000 0.231 8 R C 1.703 178.023 176.300 0.033 0.000 1.119 8 R CA 1.404 57.560 56.100 0.093 0.000 0.970 8 R CB -0.466 29.845 30.300 0.019 0.000 0.864 8 R HN 0.281 nan 8.270 nan 0.000 0.440 9 E N 0.791 120.974 120.200 -0.029 0.000 2.265 9 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 9 E C 1.009 177.577 176.600 -0.054 0.000 0.996 9 E CA 0.980 57.343 56.400 -0.060 0.000 0.832 9 E CB 0.164 29.798 29.700 -0.111 0.000 0.756 9 E HN 0.294 nan 8.360 nan 0.000 0.491 10 K N -0.564 119.809 120.400 -0.045 0.000 2.387 10 K HA 0.140 4.460 4.320 -0.001 0.000 0.198 10 K C 0.767 177.420 176.600 0.088 0.000 1.022 10 K CA 0.419 56.697 56.287 -0.015 0.000 1.128 10 K CB 0.930 33.368 32.500 -0.103 0.000 0.853 10 K HN 0.152 nan 8.250 nan 0.000 0.523 11 G N 1.054 109.909 108.800 0.092 0.000 2.179 11 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.257 11 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.257 11 G C 0.528 175.511 174.900 0.139 0.000 1.010 11 G CA 0.260 45.420 45.100 0.100 0.000 0.736 11 G HN 0.446 nan 8.290 nan 0.000 0.513 12 C N 0.006 119.430 119.300 0.206 0.000 2.884 12 C HA 0.569 5.029 4.460 -0.001 0.000 0.287 12 C C 0.900 175.986 174.990 0.161 0.000 1.310 12 C CA -0.221 58.918 59.018 0.202 0.000 1.725 12 C CB -0.564 27.365 27.740 0.316 0.000 2.060 12 C HN 0.404 nan 8.230 nan 0.000 0.618 13 V N 1.635 121.649 119.914 0.166 0.000 2.531 13 V HA 0.444 4.564 4.120 -0.001 0.000 0.301 13 V C 0.542 176.720 176.094 0.140 0.000 1.034 13 V CA -0.257 62.140 62.300 0.162 0.000 0.865 13 V CB 1.875 33.832 31.823 0.224 0.000 0.995 13 V HN 0.460 nan 8.190 nan 0.000 0.424 14 T N 0.988 115.612 114.554 0.117 0.000 2.732 14 T HA 0.378 4.728 4.350 -0.001 0.000 0.287 14 T C 0.199 174.970 174.700 0.117 0.000 0.993 14 T CA -0.577 61.584 62.100 0.102 0.000 0.966 14 T CB 0.759 69.675 68.868 0.081 0.000 1.047 14 T HN 0.819 nan 8.240 nan 0.000 0.527 15 E N 0.360 120.620 120.200 0.101 0.000 2.404 15 E HA 0.143 4.493 4.350 -0.001 0.000 0.261 15 E C -0.455 176.192 176.600 0.079 0.000 1.074 15 E CA -0.648 55.817 56.400 0.109 0.000 0.917 15 E CB 0.458 30.217 29.700 0.097 0.000 0.965 15 E HN 0.413 nan 8.360 nan 0.000 0.433 16 V N 2.981 122.942 119.914 0.079 0.000 2.655 16 V HA -0.001 4.118 4.120 -0.001 0.000 0.300 16 V C 0.694 176.766 176.094 -0.036 0.000 1.044 16 V CA 0.181 62.470 62.300 -0.019 0.000 1.095 16 V CB 0.513 32.330 31.823 -0.009 0.000 0.952 16 V HN 0.555 nan 8.190 nan 0.000 0.485 17 K N 3.521 123.814 120.400 -0.178 0.000 2.123 17 K HA 0.401 4.721 4.320 -0.001 0.000 0.248 17 K C -0.871 175.521 176.600 -0.346 0.000 0.969 17 K CA -0.712 55.407 56.287 -0.280 0.000 0.882 17 K CB 1.628 33.826 32.500 -0.502 0.000 1.080 17 K HN 0.612 nan 8.250 nan 0.000 0.441 18 Y N 2.439 122.501 120.300 -0.398 0.000 2.402 18 Y HA 0.057 4.606 4.550 -0.001 0.000 0.332 18 Y C 1.412 177.146 175.900 -0.276 0.000 0.960 18 Y CA -0.233 57.701 58.100 -0.276 0.000 1.228 18 Y CB 0.961 39.340 38.460 -0.135 0.000 1.120 18 Y HN 0.607 nan 8.280 nan 0.000 0.491 19 Q N 4.483 123.913 119.800 -0.616 0.000 2.297 19 Q HA 0.226 4.566 4.340 -0.001 0.000 0.204 19 Q C 1.165 177.136 176.000 -0.049 0.000 0.962 19 Q CA 0.811 56.449 55.803 -0.275 0.000 0.879 19 Q CB 0.090 28.758 28.738 -0.117 0.000 0.947 19 Q HN 0.934 nan 8.270 nan 0.000 0.462 20 G N 1.513 109.903 108.800 -0.683 0.000 2.552 20 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.265 20 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.265 20 G C 0.519 175.289 174.900 -0.217 0.000 1.234 20 G CA 0.787 45.608 45.100 -0.465 0.000 0.944 20 G HN 0.771 nan 8.290 nan 0.000 0.568 21 S N -1.310 114.352 115.700 -0.065 0.000 2.650 21 S HA 0.313 4.783 4.470 -0.001 0.000 0.219 21 S C 1.078 175.678 174.600 0.000 0.000 0.960 21 S CA 0.988 59.160 58.200 -0.046 0.000 0.925 21 S CB -0.417 62.769 63.200 -0.024 0.000 0.775 21 S HN 1.670 nan 8.310 nan 0.000 0.525 22 c N 2.629 121.260 118.600 0.052 0.000 2.330 22 c HA 0.754 5.324 4.570 -0.001 0.000 0.344 22 c C 1.321 175.503 174.090 0.153 0.000 1.273 22 c CA -0.586 55.807 56.329 0.106 0.000 1.879 22 c CB -0.456 42.139 42.510 0.142 0.000 2.376 22 c HN 0.564 nan 8.230 nan 0.000 0.534 23 G N 4.680 113.568 108.800 0.147 0.000 3.102 23 G HA2 0.434 4.394 3.960 -0.001 0.000 0.264 23 G HA3 0.434 4.394 3.960 -0.001 0.000 0.264 23 G C 0.671 175.736 174.900 0.275 0.000 0.788 23 G CA 0.423 45.638 45.100 0.193 0.000 2.029 23 G HN 1.323 nan 8.290 nan 0.000 0.608 24 A N 0.456 123.391 122.820 0.191 0.000 2.500 24 A HA 0.224 4.544 4.320 -0.001 0.000 0.267 24 A C 2.200 179.671 177.584 -0.189 0.000 1.290 24 A CA 0.532 52.493 52.037 -0.127 0.000 0.928 24 A CB -0.790 18.136 19.000 -0.123 0.000 1.066 24 A HN 0.969 nan 8.150 nan 0.000 0.516 25 C N -0.838 118.520 119.300 0.095 0.000 2.391 25 C HA -0.203 4.256 4.460 -0.001 0.000 0.276 25 C C 2.529 177.453 174.990 -0.109 0.000 1.217 25 C CA 1.076 60.110 59.018 0.027 0.000 1.766 25 C CB -1.947 25.788 27.740 -0.008 0.000 2.046 25 C HN 0.860 nan 8.230 nan 0.000 0.475 26 W N 2.648 123.856 121.300 -0.153 0.000 2.338 26 W HA -0.003 4.656 4.660 -0.001 0.000 0.304 26 W C 2.279 178.649 176.519 -0.249 0.000 1.212 26 W CA 1.529 58.742 57.345 -0.220 0.000 1.264 26 W CB -1.651 27.656 29.460 -0.254 0.000 1.142 26 W HN 0.497 nan 8.180 nan 0.000 0.512 27 A N 0.969 123.015 122.820 -1.290 0.000 1.873 27 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 27 A C 1.973 179.088 177.584 -0.782 0.000 1.186 27 A CA 1.610 52.872 52.037 -1.292 0.000 0.616 27 A CB -1.472 16.488 19.000 -1.733 0.000 0.823 27 A HN 0.243 nan 8.150 nan 0.000 0.442 28 F N 0.040 119.679 119.950 -0.518 0.000 2.134 28 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 28 F C 3.003 178.649 175.800 -0.257 0.000 1.097 28 F CA 1.513 59.295 58.000 -0.364 0.000 1.264 28 F CB -0.251 38.532 39.000 -0.363 0.000 1.001 28 F HN 0.282 nan 8.300 nan 0.000 0.479 29 S N 0.018 115.663 115.700 -0.092 0.000 2.368 29 S HA -0.212 4.258 4.470 -0.001 0.000 0.225 29 S C 2.254 176.831 174.600 -0.039 0.000 1.030 29 S CA 1.234 59.388 58.200 -0.076 0.000 0.999 29 S CB -0.515 62.621 63.200 -0.106 0.000 0.844 29 S HN 0.305 nan 8.310 nan 0.000 0.459 30 A N 1.265 124.005 122.820 -0.134 0.000 1.873 30 A HA -0.004 4.315 4.320 -0.001 0.000 0.215 30 A C 2.453 180.098 177.584 0.101 0.000 1.186 30 A CA 1.925 53.904 52.037 -0.097 0.000 0.616 30 A CB -1.243 17.512 19.000 -0.408 0.000 0.823 30 A HN 0.926 nan 8.150 nan 0.000 0.442 31 V N -1.582 118.302 119.914 -0.050 0.000 2.407 31 V HA -0.043 4.077 4.120 -0.001 0.000 0.248 31 V C 2.392 178.508 176.094 0.035 0.000 1.055 31 V CA 1.889 64.180 62.300 -0.016 0.000 1.049 31 V CB -1.906 29.850 31.823 -0.112 0.000 0.662 31 V HN 0.411 nan 8.190 nan 0.000 0.455 32 G N 0.311 109.131 108.800 0.033 0.000 2.446 32 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 32 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 32 G C 1.748 176.676 174.900 0.045 0.000 1.168 32 G CA 1.528 46.655 45.100 0.044 0.000 0.771 32 G HN 0.873 nan 8.290 nan 0.000 0.551 33 A N 0.244 123.115 122.820 0.085 0.000 1.902 33 A HA 0.074 4.393 4.320 -0.001 0.000 0.217 33 A C 2.363 179.947 177.584 0.001 0.000 1.181 33 A CA 1.688 53.759 52.037 0.057 0.000 0.623 33 A CB -0.461 18.648 19.000 0.182 0.000 0.818 33 A HN 0.433 nan 8.150 nan 0.000 0.443 34 L N 0.049 121.305 121.223 0.055 0.000 2.141 34 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 34 L C 2.091 178.960 176.870 -0.000 0.000 1.094 34 L CA 2.063 56.905 54.840 0.004 0.000 0.763 34 L CB -0.582 41.511 42.059 0.057 0.000 0.908 34 L HN 0.513 nan 8.230 nan 0.000 0.437 35 E N -0.523 119.687 120.200 0.017 0.000 2.085 35 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 35 E C 2.196 178.798 176.600 0.004 0.000 0.994 35 E CA 1.258 57.670 56.400 0.020 0.000 0.801 35 E CB -0.281 29.441 29.700 0.036 0.000 0.743 35 E HN 0.656 nan 8.360 nan 0.000 0.453 36 A N 1.026 123.826 122.820 -0.033 0.000 1.902 36 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 36 A C 2.098 179.628 177.584 -0.088 0.000 1.181 36 A CA 1.152 53.141 52.037 -0.081 0.000 0.623 36 A CB -0.284 18.578 19.000 -0.230 0.000 0.818 36 A HN 0.102 nan 8.150 nan 0.000 0.443 37 Q N -0.796 118.947 119.800 -0.095 0.000 2.124 37 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 37 Q C 2.084 178.070 176.000 -0.023 0.000 0.977 37 Q CA 1.346 57.107 55.803 -0.070 0.000 0.850 37 Q CB -0.749 27.947 28.738 -0.070 0.000 0.901 37 Q HN 0.587 nan 8.270 nan 0.000 0.429 38 L N 1.373 122.591 121.223 -0.008 0.000 2.017 38 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 38 L C 2.277 179.161 176.870 0.025 0.000 1.073 38 L CA 1.990 56.838 54.840 0.013 0.000 0.745 38 L CB -0.594 41.479 42.059 0.023 0.000 0.894 38 L HN 0.024 nan 8.230 nan 0.000 0.432 39 K N -0.232 120.186 120.400 0.030 0.000 2.032 39 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 39 K C 2.015 178.648 176.600 0.054 0.000 1.048 39 K CA 1.920 58.236 56.287 0.049 0.000 0.927 39 K CB -0.651 31.890 32.500 0.068 0.000 0.712 39 K HN 0.441 nan 8.250 nan 0.000 0.441 40 L N 0.356 121.608 121.223 0.049 0.000 2.131 40 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 40 L C 2.585 179.482 176.870 0.045 0.000 1.092 40 L CA 1.682 56.559 54.840 0.060 0.000 0.759 40 L CB -0.380 41.706 42.059 0.044 0.000 0.903 40 L HN 0.296 nan 8.230 nan 0.000 0.435 41 K N -0.216 120.202 120.400 0.031 0.000 2.128 41 K HA -0.091 4.228 4.320 -0.001 0.000 0.202 41 K C 1.891 178.509 176.600 0.030 0.000 1.050 41 K CA 1.579 57.882 56.287 0.027 0.000 0.966 41 K CB 0.171 32.682 32.500 0.019 0.000 0.759 41 K HN 0.290 nan 8.250 nan 0.000 0.454 42 T N -4.319 110.255 114.554 0.032 0.000 3.001 42 T HA 0.277 4.626 4.350 -0.001 0.000 0.251 42 T C 1.297 176.018 174.700 0.035 0.000 1.040 42 T CA 0.381 62.501 62.100 0.033 0.000 0.985 42 T CB 0.739 69.626 68.868 0.033 0.000 1.011 42 T HN 0.363 nan 8.240 nan 0.000 0.509 43 G N 0.981 109.806 108.800 0.041 0.000 2.176 43 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.253 43 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.253 43 G C -0.111 174.815 174.900 0.043 0.000 0.979 43 G CA 0.152 45.278 45.100 0.043 0.000 0.641 43 G HN 0.683 nan 8.290 nan 0.000 0.530 44 K N -0.400 120.026 120.400 0.043 0.000 2.221 44 K HA 0.773 5.092 4.320 -0.001 0.000 0.258 44 K C -0.518 176.111 176.600 0.048 0.000 0.944 44 K CA -0.842 55.471 56.287 0.044 0.000 0.823 44 K CB 1.792 34.317 32.500 0.041 0.000 1.113 44 K HN 0.227 nan 8.250 nan 0.000 0.431 45 L N 4.141 125.395 121.223 0.051 0.000 2.276 45 L HA 0.621 4.960 4.340 -0.001 0.000 0.286 45 L C -1.321 175.581 176.870 0.053 0.000 1.024 45 L CA -0.544 54.330 54.840 0.056 0.000 0.826 45 L CB 1.255 43.352 42.059 0.063 0.000 1.211 45 L HN 0.383 nan 8.230 nan 0.000 0.422 46 V N 4.401 124.346 119.914 0.052 0.000 2.733 46 V HA 0.579 4.699 4.120 -0.001 0.000 0.306 46 V C -0.304 175.820 176.094 0.051 0.000 1.084 46 V CA -0.274 62.056 62.300 0.051 0.000 0.905 46 V CB 2.392 34.245 31.823 0.049 0.000 1.010 46 V HN 0.816 nan 8.190 nan 0.000 0.424 47 S N 7.045 122.777 115.700 0.053 0.000 2.533 47 S HA 0.494 4.963 4.470 -0.001 0.000 0.282 47 S C -0.128 174.497 174.600 0.042 0.000 1.304 47 S CA -0.145 58.086 58.200 0.052 0.000 1.063 47 S CB 0.275 63.511 63.200 0.061 0.000 0.881 47 S HN 0.640 nan 8.310 nan 0.000 0.493 48 L N 1.996 123.235 121.223 0.026 0.000 2.375 48 L HA 0.409 4.749 4.340 -0.001 0.000 0.268 48 L C 0.816 177.663 176.870 -0.037 0.000 1.058 48 L CA -0.652 54.195 54.840 0.012 0.000 0.803 48 L CB 1.248 43.315 42.059 0.013 0.000 1.212 48 L HN 0.529 nan 8.230 nan 0.000 0.451 49 S N 0.983 116.655 115.700 -0.048 0.000 2.437 49 S HA 0.180 4.649 4.470 -0.001 0.000 0.304 49 S C 1.039 175.459 174.600 -0.300 0.000 1.167 49 S CA -0.072 58.046 58.200 -0.137 0.000 1.106 49 S CB 0.568 63.685 63.200 -0.139 0.000 1.099 49 S HN 0.688 nan 8.310 nan 0.000 0.524 50 A N 4.574 127.149 122.820 -0.409 0.000 1.969 50 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 50 A C 2.076 179.315 177.584 -0.576 0.000 1.169 50 A CA 1.548 53.147 52.037 -0.730 0.000 0.635 50 A CB -0.663 17.404 19.000 -1.556 0.000 0.810 50 A HN 0.764 nan 8.150 nan 0.000 0.445 51 Q N 0.529 120.118 119.800 -0.351 0.000 2.124 51 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 51 Q C 1.801 177.430 176.000 -0.618 0.000 0.977 51 Q CA 2.154 57.769 55.803 -0.314 0.000 0.850 51 Q CB -0.657 27.989 28.738 -0.153 0.000 0.901 51 Q HN 0.819 nan 8.270 nan 0.000 0.429 52 N N -1.232 116.905 118.700 -0.939 0.000 2.094 52 N HA -0.183 4.557 4.740 -0.001 0.000 0.191 52 N C 1.560 176.815 175.510 -0.425 0.000 1.023 52 N CA 1.262 53.811 53.050 -0.835 0.000 0.857 52 N CB -0.079 38.143 38.487 -0.442 0.000 1.013 52 N HN 0.275 nan 8.380 nan 0.000 0.426 53 L N -0.030 120.934 121.223 -0.431 0.000 2.027 53 L HA -0.114 4.226 4.340 -0.001 0.000 0.206 53 L C 2.356 179.046 176.870 -0.300 0.000 1.074 53 L CA 0.644 55.224 54.840 -0.432 0.000 0.745 53 L CB -0.464 41.287 42.059 -0.513 0.000 0.898 53 L HN 0.101 nan 8.230 nan 0.000 0.433 54 V N 0.157 119.862 119.914 -0.348 0.000 2.332 54 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 54 V C 1.969 178.057 176.094 -0.010 0.000 1.055 54 V CA 2.066 64.309 62.300 -0.094 0.000 1.038 54 V CB -0.494 31.249 31.823 -0.134 0.000 0.651 54 V HN 0.473 nan 8.190 nan 0.000 0.450 55 D N -1.406 118.946 120.400 -0.079 0.000 2.249 55 D HA -0.038 4.601 4.640 -0.001 0.000 0.205 55 D C 1.833 178.119 176.300 -0.023 0.000 0.962 55 D CA 1.296 55.296 54.000 0.001 0.000 0.860 55 D CB -0.035 40.832 40.800 0.113 0.000 0.955 55 D HN 0.522 nan 8.370 nan 0.000 0.505 56 c N -0.743 117.756 118.600 -0.169 0.000 2.800 56 c HA 0.214 4.784 4.570 -0.001 0.000 0.379 56 c C 1.443 175.206 174.090 -0.544 0.000 1.304 56 c CA -0.539 55.626 56.329 -0.274 0.000 1.960 56 c CB -0.099 42.266 42.510 -0.242 0.000 2.599 56 c HN 0.111 nan 8.230 nan 0.000 0.578 57 S N 2.209 117.462 115.700 -0.745 0.000 3.869 57 S HA 0.307 4.777 4.470 -0.001 0.000 0.241 57 S C 0.756 175.310 174.600 -0.077 0.000 1.363 57 S CA 0.105 57.951 58.200 -0.589 0.000 0.894 57 S CB -0.558 62.316 63.200 -0.544 0.000 1.519 57 S HN 0.717 nan 8.310 nan 0.000 0.470 58 T N 1.737 116.324 114.554 0.054 0.000 2.579 58 T HA 0.391 4.740 4.350 -0.001 0.000 0.214 58 T C 1.179 175.910 174.700 0.050 0.000 0.899 58 T CA -0.323 61.798 62.100 0.036 0.000 1.323 58 T CB -0.501 68.382 68.868 0.024 0.000 2.982 58 T HN 0.285 nan 8.240 nan 0.000 0.440 59 E N 1.138 121.347 120.200 0.015 0.000 2.086 59 E HA -0.143 4.207 4.350 -0.001 0.000 0.200 59 E C 2.122 178.696 176.600 -0.044 0.000 1.012 59 E CA 1.322 57.712 56.400 -0.017 0.000 0.812 59 E CB -0.262 29.427 29.700 -0.018 0.000 0.743 59 E HN 0.350 nan 8.360 nan 0.000 0.453 60 K N -0.318 120.047 120.400 -0.058 0.000 2.281 60 K HA -0.124 4.196 4.320 -0.001 0.000 0.203 60 K C 0.969 177.284 176.600 -0.474 0.000 1.046 60 K CA 1.050 57.191 56.287 -0.244 0.000 0.938 60 K CB -0.126 32.200 32.500 -0.289 0.000 0.737 60 K HN 0.374 nan 8.250 nan 0.000 0.458 61 Y N -0.369 119.920 120.300 -0.017 0.000 2.607 61 Y HA 0.224 4.774 4.550 -0.001 0.000 0.266 61 Y C 1.301 177.183 175.900 -0.029 0.000 1.178 61 Y CA 0.082 58.172 58.100 -0.018 0.000 1.226 61 Y CB 0.531 38.983 38.460 -0.014 0.000 1.144 61 Y HN 0.210 nan 8.280 nan 0.000 0.528 62 G N 0.520 109.331 108.800 0.019 0.000 2.166 62 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 62 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 62 G C -0.006 174.867 174.900 -0.045 0.000 0.986 62 G CA 0.147 45.268 45.100 0.036 0.000 0.683 62 G HN 0.317 nan 8.290 nan 0.000 0.527 63 N N -0.149 118.457 118.700 -0.157 0.000 2.489 63 N HA 0.558 5.297 4.740 -0.001 0.000 0.284 63 N C 0.616 175.940 175.510 -0.311 0.000 1.158 63 N CA -0.332 52.448 53.050 -0.449 0.000 0.965 63 N CB 1.063 39.133 38.487 -0.695 0.000 1.195 63 N HN 0.273 nan 8.380 nan 0.000 0.506 64 K N 0.462 120.639 120.400 -0.372 0.000 2.792 64 K HA 0.264 4.584 4.320 -0.001 0.000 0.207 64 K C 0.832 177.395 176.600 -0.061 0.000 1.103 64 K CA -0.366 55.813 56.287 -0.179 0.000 1.048 64 K CB 0.451 32.847 32.500 -0.174 0.000 0.777 64 K HN 0.800 nan 8.250 nan 0.000 0.468 65 G N 1.268 110.095 108.800 0.045 0.000 2.660 65 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.321 65 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.321 65 G C 1.056 176.135 174.900 0.297 0.000 1.246 65 G CA 0.552 45.803 45.100 0.251 0.000 1.000 65 G HN 0.401 nan 8.290 nan 0.000 0.550 66 c N 1.276 119.973 118.600 0.162 0.000 2.485 66 c HA 0.144 4.713 4.570 -0.001 0.000 0.283 66 c C 2.118 176.275 174.090 0.111 0.000 1.478 66 c CA 1.146 57.562 56.329 0.145 0.000 1.741 66 c CB -1.971 40.584 42.510 0.075 0.000 1.675 66 c HN 0.575 nan 8.230 nan 0.000 0.573 67 N N -0.027 118.711 118.700 0.064 0.000 2.235 67 N HA 0.344 5.084 4.740 -0.001 0.000 0.209 67 N C 0.450 175.922 175.510 -0.064 0.000 1.122 67 N CA 0.320 53.370 53.050 -0.001 0.000 0.845 67 N CB 0.367 38.832 38.487 -0.037 0.000 1.004 67 N HN 0.560 nan 8.380 nan 0.000 0.499 68 G N -0.861 107.917 108.800 -0.036 0.000 2.539 68 G HA2 0.296 4.256 3.960 -0.001 0.000 0.686 68 G HA3 0.296 4.256 3.960 -0.001 0.000 0.686 68 G C -0.621 173.705 174.900 -0.956 0.000 1.258 68 G CA -0.707 44.220 45.100 -0.289 0.000 0.846 68 G HN 0.357 nan 8.290 nan 0.000 0.647 69 G N -1.159 106.686 108.800 -1.592 0.000 2.489 69 G HA2 0.787 4.746 3.960 -0.001 0.000 0.305 69 G HA3 0.787 4.746 3.960 -0.001 0.000 0.305 69 G C -1.564 172.447 174.900 -1.482 0.000 1.311 69 G CA -0.643 43.158 45.100 -2.166 0.000 0.813 69 G HN 1.065 nan 8.290 nan 0.000 0.480 70 F N -0.063 119.477 119.950 -0.683 0.000 2.520 70 F HA 0.494 5.021 4.527 -0.001 0.000 0.322 70 F C 1.319 177.000 175.800 -0.199 0.000 1.103 70 F CA -0.930 56.882 58.000 -0.314 0.000 0.926 70 F CB 2.499 41.325 39.000 -0.290 0.000 1.154 70 F HN 0.289 nan 8.300 nan 0.000 0.453 71 M N 0.523 120.102 119.600 -0.034 0.000 2.132 71 M HA -0.112 4.368 4.480 -0.001 0.000 0.263 71 M C 2.280 178.125 176.300 -0.758 0.000 1.065 71 M CA 1.920 56.981 55.300 -0.399 0.000 1.122 71 M CB -0.722 31.666 32.600 -0.352 0.000 1.365 71 M HN 0.790 nan 8.290 nan 0.000 0.411 72 T N -2.581 111.733 114.554 -0.401 0.000 2.746 72 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 72 T C 1.894 176.290 174.700 -0.507 0.000 1.039 72 T CA 1.900 63.687 62.100 -0.521 0.000 1.142 72 T CB -1.382 67.336 68.868 -0.250 0.000 0.866 72 T HN 0.543 nan 8.240 nan 0.000 0.444 73 T N 0.204 114.641 114.554 -0.196 0.000 2.951 73 T HA 0.300 4.650 4.350 -0.001 0.000 0.268 73 T C 2.262 176.926 174.700 -0.061 0.000 1.073 73 T CA 0.833 62.936 62.100 0.005 0.000 1.134 73 T CB -0.660 68.303 68.868 0.157 0.000 0.884 73 T HN 0.500 nan 8.240 nan 0.000 0.479 74 A N 1.236 123.959 122.820 -0.161 0.000 1.873 74 A HA 0.150 4.470 4.320 -0.001 0.000 0.215 74 A C 1.960 179.473 177.584 -0.119 0.000 1.186 74 A CA 1.207 53.167 52.037 -0.128 0.000 0.616 74 A CB -1.061 17.868 19.000 -0.119 0.000 0.823 74 A HN 0.471 nan 8.150 nan 0.000 0.442 75 F N -0.073 119.785 119.950 -0.152 0.000 2.126 75 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 75 F C 2.543 178.285 175.800 -0.096 0.000 1.096 75 F CA 1.584 59.486 58.000 -0.164 0.000 1.255 75 F CB -1.115 37.699 39.000 -0.310 0.000 0.997 75 F HN 0.291 nan 8.300 nan 0.000 0.479 76 Q N -0.401 119.443 119.800 0.074 0.000 2.124 76 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 76 Q C 2.152 178.202 176.000 0.083 0.000 0.977 76 Q CA 1.668 57.597 55.803 0.211 0.000 0.850 76 Q CB -0.905 28.042 28.738 0.349 0.000 0.901 76 Q HN 0.538 nan 8.270 nan 0.000 0.429 77 Y N 0.123 120.201 120.300 -0.371 0.000 2.128 77 Y HA -0.210 4.339 4.550 -0.001 0.000 0.284 77 Y C 1.678 177.410 175.900 -0.279 0.000 1.154 77 Y CA 1.971 59.638 58.100 -0.721 0.000 1.149 77 Y CB -0.319 37.469 38.460 -1.119 0.000 0.976 77 Y HN 0.171 nan 8.280 nan 0.000 0.505 78 I N -0.036 120.319 120.570 -0.357 0.000 2.208 78 I HA -0.330 3.840 4.170 -0.001 0.000 0.245 78 I C 2.356 178.315 176.117 -0.264 0.000 1.097 78 I CA 1.645 62.732 61.300 -0.356 0.000 1.363 78 I CB -0.457 37.518 38.000 -0.042 0.000 1.051 78 I HN 0.288 nan 8.210 nan 0.000 0.413 79 I N 0.711 121.216 120.570 -0.108 0.000 2.113 79 I HA -0.298 3.871 4.170 -0.001 0.000 0.238 79 I C 2.160 178.228 176.117 -0.082 0.000 1.070 79 I CA 1.500 62.775 61.300 -0.043 0.000 1.332 79 I CB -0.510 37.527 38.000 0.062 0.000 1.044 79 I HN 0.210 nan 8.210 nan 0.000 0.402 80 D N 0.542 120.899 120.400 -0.071 0.000 2.144 80 D HA -0.207 4.433 4.640 -0.001 0.000 0.199 80 D C 1.834 178.046 176.300 -0.147 0.000 0.984 80 D CA 1.333 55.308 54.000 -0.042 0.000 0.834 80 D CB -0.586 40.269 40.800 0.092 0.000 0.955 80 D HN 0.251 nan 8.370 nan 0.000 0.465 81 N N 0.508 118.983 118.700 -0.374 0.000 2.459 81 N HA -0.108 4.631 4.740 -0.001 0.000 0.181 81 N C -0.191 175.125 175.510 -0.323 0.000 1.046 81 N CA 0.395 53.146 53.050 -0.499 0.000 0.904 81 N CB 0.061 37.867 38.487 -1.136 0.000 0.964 81 N HN -0.020 nan 8.380 nan 0.000 0.444 82 K N -1.710 118.557 120.400 -0.221 0.000 3.129 82 K HA -0.140 4.180 4.320 -0.001 0.000 0.273 82 K C -0.198 176.365 176.600 -0.062 0.000 1.123 82 K CA 0.434 56.662 56.287 -0.099 0.000 0.800 82 K CB -1.784 30.695 32.500 -0.035 0.000 1.238 82 K HN 0.473 nan 8.250 nan 0.000 0.492 83 G N -0.025 108.687 108.800 -0.147 0.000 2.350 83 G HA2 0.395 4.354 3.960 -0.001 0.000 0.305 83 G HA3 0.395 4.354 3.960 -0.001 0.000 0.305 83 G C -1.854 173.009 174.900 -0.063 0.000 1.479 83 G CA -0.614 44.477 45.100 -0.015 0.000 0.949 83 G HN 0.183 nan 8.290 nan 0.000 0.651 84 I N 0.262 120.918 120.570 0.143 0.000 2.686 84 I HA 0.497 4.667 4.170 -0.001 0.000 0.295 84 I C -1.086 175.222 176.117 0.317 0.000 1.114 84 I CA -0.989 60.438 61.300 0.213 0.000 1.038 84 I CB 1.985 40.047 38.000 0.104 0.000 1.238 84 I HN 0.495 nan 8.210 nan 0.000 0.420 85 D N 4.364 125.005 120.400 0.402 0.000 2.358 85 D HA 0.240 4.880 4.640 -0.001 0.000 0.244 85 D C -0.043 176.367 176.300 0.183 0.000 1.163 85 D CA 0.057 54.243 54.000 0.310 0.000 0.945 85 D CB 1.402 42.443 40.800 0.401 0.000 1.152 85 D HN 0.587 nan 8.370 nan 0.000 0.451 86 S N -0.521 115.267 115.700 0.146 0.000 2.593 86 S HA 0.010 4.479 4.470 -0.001 0.000 0.269 86 S C 0.848 175.492 174.600 0.074 0.000 1.334 86 S CA -0.535 57.718 58.200 0.088 0.000 1.015 86 S CB 1.321 64.561 63.200 0.067 0.000 0.912 86 S HN 0.438 nan 8.310 nan 0.000 0.541 87 D N 1.691 122.123 120.400 0.053 0.000 2.144 87 D HA -0.053 4.586 4.640 -0.001 0.000 0.200 87 D C 2.034 178.369 176.300 0.058 0.000 0.978 87 D CA 1.506 55.539 54.000 0.056 0.000 0.833 87 D CB -0.473 40.361 40.800 0.057 0.000 0.961 87 D HN 0.697 nan 8.370 nan 0.000 0.470 88 A N 0.108 122.947 122.820 0.032 0.000 1.908 88 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 88 A C 2.345 179.893 177.584 -0.061 0.000 1.181 88 A CA 2.549 54.586 52.037 0.001 0.000 0.627 88 A CB -0.994 18.004 19.000 -0.004 0.000 0.818 88 A HN 0.401 nan 8.150 nan 0.000 0.445 89 S N -3.487 112.143 115.700 -0.117 0.000 2.470 89 S HA 0.034 4.503 4.470 -0.001 0.000 0.225 89 S C 0.472 174.950 174.600 -0.204 0.000 1.006 89 S CA 0.730 58.715 58.200 -0.360 0.000 0.934 89 S CB -0.167 62.669 63.200 -0.606 0.000 0.778 89 S HN 0.514 nan 8.310 nan 0.000 0.517 90 Y N 3.211 123.434 120.300 -0.128 0.000 2.592 90 Y HA 0.492 5.041 4.550 -0.001 0.000 0.354 90 Y C -2.909 172.991 175.900 -0.001 0.000 1.063 90 Y CA -3.549 54.524 58.100 -0.044 0.000 1.205 90 Y CB 0.908 39.378 38.460 0.018 0.000 1.106 90 Y HN 0.121 nan 8.280 nan 0.000 0.649 91 P HA -0.015 nan 4.420 nan 0.000 0.270 91 P C -0.764 176.665 177.300 0.215 0.000 1.223 91 P CA 0.100 63.307 63.100 0.178 0.000 0.785 91 P CB 1.098 32.866 31.700 0.114 0.000 0.923 92 Y N 2.134 122.481 120.300 0.078 0.000 2.359 92 Y HA 0.123 4.672 4.550 -0.001 0.000 0.334 92 Y C 1.248 177.201 175.900 0.088 0.000 1.058 92 Y CA 0.304 58.447 58.100 0.072 0.000 1.244 92 Y CB 0.687 39.236 38.460 0.149 0.000 1.187 92 Y HN 0.198 nan 8.280 nan 0.000 0.510 93 K N 4.733 124.866 120.400 -0.445 0.000 2.374 93 K HA 0.311 4.630 4.320 -0.001 0.000 0.202 93 K C 0.526 176.801 176.600 -0.542 0.000 1.040 93 K CA 0.463 56.540 56.287 -0.350 0.000 1.085 93 K CB 0.317 32.722 32.500 -0.157 0.000 0.873 93 K HN 0.803 nan 8.250 nan 0.000 0.539 94 A N 2.423 124.507 122.820 -1.228 0.000 2.745 94 A HA -0.212 4.108 4.320 -0.001 0.000 0.296 94 A C 0.237 177.658 177.584 -0.272 0.000 1.500 94 A CA 1.636 53.255 52.037 -0.697 0.000 0.766 94 A CB -2.155 16.700 19.000 -0.242 0.000 1.030 94 A HN 0.572 nan 8.150 nan 0.000 0.489 95 M N -2.627 116.827 119.600 -0.245 0.000 2.694 95 M HA 0.544 5.024 4.480 -0.001 0.000 0.276 95 M C -1.660 174.600 176.300 -0.068 0.000 1.167 95 M CA -0.929 54.309 55.300 -0.103 0.000 0.849 95 M CB 0.977 33.530 32.600 -0.079 0.000 1.705 95 M HN 0.072 nan 8.290 nan 0.000 0.504 96 D N 2.846 123.234 120.400 -0.021 0.000 2.389 96 D HA 0.339 4.978 4.640 -0.001 0.000 0.247 96 D C -0.679 175.625 176.300 0.007 0.000 1.128 96 D CA 0.423 54.425 54.000 0.003 0.000 0.884 96 D CB 1.120 41.929 40.800 0.015 0.000 1.194 96 D HN 0.556 nan 8.370 nan 0.000 0.441 97 Q N 0.557 120.374 119.800 0.029 0.000 2.495 97 Q HA 0.318 4.657 4.340 -0.001 0.000 0.287 97 Q C -0.520 175.519 176.000 0.064 0.000 1.078 97 Q CA -1.027 54.803 55.803 0.045 0.000 0.793 97 Q CB 2.445 31.224 28.738 0.069 0.000 1.459 97 Q HN 0.220 nan 8.270 nan 0.000 0.422 98 K N 0.406 120.842 120.400 0.060 0.000 2.355 98 K HA 0.113 4.432 4.320 -0.001 0.000 0.270 98 K C -0.337 176.329 176.600 0.112 0.000 1.003 98 K CA -0.324 56.004 56.287 0.068 0.000 0.957 98 K CB 0.709 33.238 32.500 0.049 0.000 0.939 98 K HN 0.673 nan 8.250 nan 0.000 0.482 99 c N 4.355 123.030 118.600 0.127 0.000 2.590 99 c HA 0.033 4.602 4.570 -0.001 0.000 0.411 99 c C 0.535 174.747 174.090 0.203 0.000 1.420 99 c CA 0.139 56.587 56.329 0.199 0.000 1.643 99 c CB -0.858 41.762 42.510 0.182 0.000 2.528 99 c HN 0.876 nan 8.230 nan 0.000 0.606 100 Q N 3.764 123.725 119.800 0.268 0.000 2.157 100 Q HA 0.094 4.433 4.340 -0.001 0.000 0.229 100 Q C -0.549 175.497 176.000 0.077 0.000 0.827 100 Q CA -0.319 55.488 55.803 0.007 0.000 1.055 100 Q CB 0.419 28.942 28.738 -0.358 0.000 1.157 100 Q HN 0.896 nan 8.270 nan 0.000 0.482 101 Y N 2.046 122.516 120.300 0.283 0.000 2.702 101 Y HA -0.012 4.537 4.550 -0.001 0.000 0.336 101 Y C -0.295 175.703 175.900 0.163 0.000 1.235 101 Y CA 0.632 58.924 58.100 0.319 0.000 1.492 101 Y CB 0.543 39.199 38.460 0.325 0.000 1.308 101 Y HN -0.013 nan 8.280 nan 0.000 0.589 102 D N 3.196 123.125 120.400 -0.785 0.000 2.855 102 D HA 0.093 4.732 4.640 -0.001 0.000 0.241 102 D C 0.426 176.162 176.300 -0.939 0.000 1.277 102 D CA 0.184 53.788 54.000 -0.661 0.000 0.918 102 D CB 1.824 42.409 40.800 -0.358 0.000 1.462 102 D HN 0.656 nan 8.370 nan 0.000 0.559 103 S N 3.473 118.775 115.700 -0.664 0.000 2.440 103 S HA -0.250 4.219 4.470 -0.001 0.000 0.238 103 S C 1.573 176.038 174.600 -0.226 0.000 1.010 103 S CA 1.176 59.195 58.200 -0.300 0.000 0.972 103 S CB -0.296 62.886 63.200 -0.030 0.000 0.774 103 S HN 0.652 nan 8.310 nan 0.000 0.501 104 K N 0.267 120.464 120.400 -0.338 0.000 2.442 104 K HA -0.072 4.247 4.320 -0.001 0.000 0.198 104 K C 0.711 177.129 176.600 -0.303 0.000 1.042 104 K CA 1.015 57.093 56.287 -0.347 0.000 0.958 104 K CB -0.449 31.757 32.500 -0.490 0.000 0.766 104 K HN 0.629 nan 8.250 nan 0.000 0.474 105 Y N 1.213 121.445 120.300 -0.113 0.000 2.636 105 Y HA 0.227 4.776 4.550 -0.001 0.000 0.260 105 Y C 0.282 176.181 175.900 -0.001 0.000 1.177 105 Y CA -1.195 56.875 58.100 -0.050 0.000 1.209 105 Y CB 0.611 39.044 38.460 -0.046 0.000 1.166 105 Y HN -0.032 nan 8.280 nan 0.000 0.531 106 R N 1.399 121.969 120.500 0.116 0.000 2.538 106 R HA 0.174 4.513 4.340 -0.001 0.000 0.282 106 R C 0.664 177.049 176.300 0.143 0.000 1.009 106 R CA 0.797 56.997 56.100 0.168 0.000 1.063 106 R CB 0.708 31.102 30.300 0.157 0.000 0.945 106 R HN 0.333 nan 8.270 nan 0.000 0.414 107 A N 3.268 126.173 122.820 0.143 0.000 2.358 107 A HA 0.462 4.781 4.320 -0.001 0.000 0.223 107 A C -0.176 177.458 177.584 0.083 0.000 1.218 107 A CA 0.573 52.672 52.037 0.104 0.000 0.942 107 A CB 0.608 19.666 19.000 0.097 0.000 1.005 107 A HN 0.784 nan 8.150 nan 0.000 0.514 108 A N -1.104 121.769 122.820 0.089 0.000 2.601 108 A HA 0.682 5.001 4.320 -0.001 0.000 0.291 108 A C -0.309 177.308 177.584 0.056 0.000 1.075 108 A CA 0.216 52.290 52.037 0.062 0.000 0.671 108 A CB 0.290 19.320 19.000 0.051 0.000 1.277 108 A HN 0.868 nan 8.150 nan 0.000 0.417 109 T N -2.573 112.000 114.554 0.032 0.000 2.888 109 T HA 0.752 5.101 4.350 -0.001 0.000 0.288 109 T C -0.575 174.126 174.700 0.001 0.000 1.063 109 T CA -0.440 61.668 62.100 0.013 0.000 1.010 109 T CB 1.234 70.109 68.868 0.012 0.000 1.214 109 T HN 2.175 nan 8.240 nan 0.000 0.533 110 C N 1.204 120.498 119.300 -0.009 0.000 2.782 110 C HA 0.726 5.185 4.460 -0.001 0.000 0.328 110 C C 1.309 176.295 174.990 -0.006 0.000 1.145 110 C CA 0.222 59.233 59.018 -0.011 0.000 1.358 110 C CB 0.852 28.593 27.740 0.003 0.000 1.841 110 C HN 1.148 nan 8.230 nan 0.000 0.477 111 S N 2.943 118.636 115.700 -0.013 0.000 2.497 111 S HA 0.297 4.766 4.470 -0.001 0.000 0.218 111 S C 0.135 174.729 174.600 -0.011 0.000 1.023 111 S CA 0.109 58.303 58.200 -0.010 0.000 0.913 111 S CB -0.103 63.087 63.200 -0.016 0.000 0.800 111 S HN 1.008 nan 8.310 nan 0.000 0.505 112 K N -0.624 119.766 120.400 -0.015 0.000 2.809 112 K HA 0.456 4.775 4.320 -0.001 0.000 0.293 112 K C -1.906 174.674 176.600 -0.033 0.000 1.061 112 K CA -1.165 55.097 56.287 -0.040 0.000 0.837 112 K CB 0.393 32.821 32.500 -0.120 0.000 1.524 112 K HN 0.253 nan 8.250 nan 0.000 0.370 113 Y N -2.031 118.164 120.300 -0.175 0.000 2.615 113 Y HA 0.762 5.312 4.550 -0.001 0.000 0.341 113 Y C -1.389 174.329 175.900 -0.303 0.000 1.089 113 Y CA -0.980 56.939 58.100 -0.302 0.000 1.049 113 Y CB 2.317 40.676 38.460 -0.169 0.000 1.296 113 Y HN 0.578 nan 8.280 nan 0.000 0.470 114 T N 1.555 115.890 114.554 -0.365 0.000 2.881 114 T HA 0.352 4.702 4.350 -0.001 0.000 0.290 114 T C -1.263 173.359 174.700 -0.131 0.000 1.000 114 T CA -0.825 61.037 62.100 -0.396 0.000 0.978 114 T CB 1.485 69.930 68.868 -0.705 0.000 0.997 114 T HN 0.647 nan 8.240 nan 0.000 0.443 115 E N 2.577 122.782 120.200 0.008 0.000 2.134 115 E HA 0.413 4.762 4.350 -0.001 0.000 0.278 115 E C -0.213 176.435 176.600 0.080 0.000 0.959 115 E CA -0.559 55.910 56.400 0.115 0.000 0.783 115 E CB 1.213 31.014 29.700 0.167 0.000 1.095 115 E HN 0.441 nan 8.360 nan 0.000 0.399 116 L N 4.658 125.941 121.223 0.100 0.000 2.436 116 L HA 0.283 4.623 4.340 -0.001 0.000 0.265 116 L C -1.751 175.146 176.870 0.045 0.000 1.168 116 L CA -1.972 52.915 54.840 0.078 0.000 0.815 116 L CB -0.140 41.962 42.059 0.072 0.000 1.109 116 L HN 0.327 nan 8.230 nan 0.000 0.462 117 P HA -0.099 nan 4.420 nan 0.000 0.268 117 P C -0.770 176.528 177.300 -0.003 0.000 1.204 117 P CA -0.085 63.037 63.100 0.036 0.000 0.768 117 P CB 0.252 31.973 31.700 0.036 0.000 0.842 118 Y N 2.572 122.807 120.300 -0.108 0.000 2.802 118 Y HA 0.154 4.704 4.550 -0.001 0.000 0.333 118 Y C 1.741 177.557 175.900 -0.141 0.000 1.244 118 Y CA 1.903 59.883 58.100 -0.200 0.000 1.558 118 Y CB -0.432 37.883 38.460 -0.241 0.000 1.233 118 Y HN 0.861 nan 8.280 nan 0.000 0.547 119 G N 4.803 113.105 108.800 -0.830 0.000 2.168 119 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.263 119 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.263 119 G C 0.239 175.031 174.900 -0.181 0.000 0.977 119 G CA 0.028 44.815 45.100 -0.523 0.000 0.659 119 G HN 0.566 nan 8.290 nan 0.000 0.533 120 R N 0.760 121.186 120.500 -0.124 0.000 2.419 120 R HA 0.273 4.613 4.340 -0.001 0.000 0.305 120 R C 1.207 177.505 176.300 -0.002 0.000 1.242 120 R CA -0.153 55.928 56.100 -0.032 0.000 1.105 120 R CB 0.321 30.617 30.300 -0.007 0.000 1.116 120 R HN 0.591 nan 8.270 nan 0.000 0.523 121 E N 1.071 121.305 120.200 0.058 0.000 2.204 121 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 121 E C 0.791 177.515 176.600 0.207 0.000 0.989 121 E CA 1.286 57.806 56.400 0.199 0.000 0.824 121 E CB 0.353 30.242 29.700 0.314 0.000 0.756 121 E HN 0.543 nan 8.360 nan 0.000 0.477 122 D N 0.337 120.794 120.400 0.095 0.000 2.149 122 D HA -0.119 4.520 4.640 -0.001 0.000 0.201 122 D C 1.961 178.296 176.300 0.058 0.000 0.972 122 D CA 0.632 54.665 54.000 0.054 0.000 0.835 122 D CB -0.544 40.270 40.800 0.023 0.000 0.966 122 D HN 0.055 nan 8.370 nan 0.000 0.476 123 V N 0.626 120.571 119.914 0.052 0.000 2.427 123 V HA -0.158 3.961 4.120 -0.001 0.000 0.248 123 V C 2.507 178.634 176.094 0.055 0.000 1.051 123 V CA 1.083 63.412 62.300 0.048 0.000 1.048 123 V CB -0.569 31.277 31.823 0.037 0.000 0.666 123 V HN 0.143 nan 8.190 nan 0.000 0.456 124 L N 0.603 121.852 121.223 0.042 0.000 2.046 124 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 124 L C 2.396 179.341 176.870 0.126 0.000 1.077 124 L CA 2.153 56.985 54.840 -0.013 0.000 0.747 124 L CB -0.833 41.080 42.059 -0.245 0.000 0.896 124 L HN 0.266 nan 8.230 nan 0.000 0.432 125 K N -0.423 120.140 120.400 0.272 0.000 2.032 125 K HA -0.277 4.043 4.320 -0.001 0.000 0.209 125 K C 2.172 178.850 176.600 0.130 0.000 1.048 125 K CA 1.945 58.327 56.287 0.157 0.000 0.927 125 K CB -0.268 32.138 32.500 -0.157 0.000 0.712 125 K HN 0.540 nan 8.250 nan 0.000 0.441 126 E N -0.252 120.002 120.200 0.090 0.000 2.085 126 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 126 E C 1.741 178.398 176.600 0.094 0.000 0.994 126 E CA 1.141 57.596 56.400 0.091 0.000 0.801 126 E CB -0.121 29.615 29.700 0.060 0.000 0.743 126 E HN 0.454 nan 8.360 nan 0.000 0.453 127 A N 0.339 123.194 122.820 0.059 0.000 1.898 127 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 127 A C 2.372 179.947 177.584 -0.015 0.000 1.181 127 A CA 1.246 53.247 52.037 -0.060 0.000 0.620 127 A CB -0.501 18.447 19.000 -0.087 0.000 0.819 127 A HN 0.222 nan 8.150 nan 0.000 0.442 128 V N -0.248 119.766 119.914 0.167 0.000 2.427 128 V HA -0.204 3.916 4.120 -0.001 0.000 0.248 128 V C 2.972 179.391 176.094 0.542 0.000 1.051 128 V CA 1.845 64.354 62.300 0.348 0.000 1.048 128 V CB -1.000 31.158 31.823 0.557 0.000 0.666 128 V HN 0.607 nan 8.190 nan 0.000 0.456 129 A N 0.163 123.257 122.820 0.457 0.000 1.898 129 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 129 A C 1.999 179.760 177.584 0.294 0.000 1.183 129 A CA 1.699 53.953 52.037 0.363 0.000 0.622 129 A CB -0.371 18.822 19.000 0.322 0.000 0.824 129 A HN 0.575 nan 8.150 nan 0.000 0.444 130 N N -0.952 117.873 118.700 0.208 0.000 2.388 130 N HA 0.042 4.782 4.740 -0.001 0.000 0.176 130 N C 1.308 176.874 175.510 0.092 0.000 1.062 130 N CA 0.707 53.841 53.050 0.141 0.000 0.895 130 N CB 0.173 38.706 38.487 0.075 0.000 1.018 130 N HN 0.338 nan 8.380 nan 0.000 0.456 131 K N -0.274 120.105 120.400 -0.036 0.000 2.286 131 K HA 0.369 4.689 4.320 -0.001 0.000 0.203 131 K C 1.119 177.508 176.600 -0.352 0.000 1.078 131 K CA 0.591 56.729 56.287 -0.248 0.000 0.957 131 K CB 0.805 32.869 32.500 -0.727 0.000 1.018 131 K HN 0.179 nan 8.250 nan 0.000 0.484 132 G N 1.128 109.659 108.800 -0.448 0.000 2.340 132 G HA2 0.015 3.975 3.960 -0.001 0.000 0.282 132 G HA3 0.015 3.975 3.960 -0.001 0.000 0.282 132 G C -3.137 171.291 174.900 -0.786 0.000 1.312 132 G CA -1.138 43.282 45.100 -1.133 0.000 0.942 132 G HN -0.212 nan 8.290 nan 0.000 0.495 133 P HA 0.400 nan 4.420 nan 0.000 0.266 133 P C -0.291 176.924 177.300 -0.142 0.000 1.195 133 P CA -0.101 62.808 63.100 -0.318 0.000 0.768 133 P CB 1.093 32.661 31.700 -0.220 0.000 0.838 134 V N 3.322 123.220 119.914 -0.025 0.000 2.495 134 V HA 0.234 4.354 4.120 -0.001 0.000 0.298 134 V C 0.247 176.382 176.094 0.067 0.000 1.031 134 V CA -0.436 61.893 62.300 0.049 0.000 0.871 134 V CB 1.857 33.698 31.823 0.029 0.000 0.988 134 V HN 0.440 nan 8.190 nan 0.000 0.432 135 S N 3.571 119.357 115.700 0.143 0.000 2.548 135 S HA 0.599 5.068 4.470 -0.001 0.000 0.277 135 S C -0.130 174.508 174.600 0.064 0.000 1.315 135 S CA -0.400 57.866 58.200 0.110 0.000 1.050 135 S CB 1.159 64.473 63.200 0.189 0.000 0.918 135 S HN 0.915 nan 8.310 nan 0.000 0.497 136 V N 0.260 120.174 119.914 0.001 0.000 3.159 136 V HA 1.019 5.139 4.120 -0.001 0.000 0.308 136 V C -0.040 176.039 176.094 -0.025 0.000 1.190 136 V CA -1.013 61.281 62.300 -0.011 0.000 1.037 136 V CB 1.621 33.393 31.823 -0.085 0.000 1.060 136 V HN 0.839 nan 8.190 nan 0.000 0.437 137 G N 0.338 109.156 108.800 0.029 0.000 2.416 137 G HA2 0.786 4.745 3.960 -0.001 0.000 0.329 137 G HA3 0.786 4.745 3.960 -0.001 0.000 0.329 137 G C -0.660 174.245 174.900 0.009 0.000 1.173 137 G CA -0.269 44.842 45.100 0.018 0.000 0.929 137 G HN 1.933 nan 8.290 nan 0.000 0.475 138 V N -0.884 119.008 119.914 -0.036 0.000 3.078 138 V HA 0.695 4.814 4.120 -0.001 0.000 0.311 138 V C -1.121 174.935 176.094 -0.064 0.000 1.138 138 V CA -1.300 60.977 62.300 -0.038 0.000 1.007 138 V CB 2.220 34.011 31.823 -0.053 0.000 1.045 138 V HN 0.591 nan 8.190 nan 0.000 0.432 139 D N 2.374 122.751 120.400 -0.039 0.000 2.393 139 D HA 0.591 5.230 4.640 -0.001 0.000 0.232 139 D C 0.567 176.791 176.300 -0.127 0.000 1.192 139 D CA 0.361 54.344 54.000 -0.028 0.000 0.882 139 D CB 1.262 42.105 40.800 0.073 0.000 1.038 139 D HN 1.007 nan 8.370 nan 0.000 0.499 140 A N 4.800 127.416 122.820 -0.340 0.000 2.500 140 A HA 0.139 4.459 4.320 -0.001 0.000 0.267 140 A C 1.165 178.583 177.584 -0.277 0.000 1.290 140 A CA -0.403 51.179 52.037 -0.758 0.000 0.928 140 A CB 0.028 18.146 19.000 -1.470 0.000 1.066 140 A HN 0.520 nan 8.150 nan 0.000 0.516 141 R N 0.961 121.348 120.500 -0.189 0.000 3.907 141 R HA 0.157 4.497 4.340 -0.001 0.000 0.241 141 R C -1.012 175.021 176.300 -0.446 0.000 1.784 141 R CA 0.223 56.194 56.100 -0.214 0.000 1.509 141 R CB -0.487 29.650 30.300 -0.271 0.000 1.275 141 R HN 0.621 nan 8.270 nan 0.000 0.642 142 H N -1.709 117.542 119.070 0.303 0.000 2.771 142 H HA 0.182 4.738 4.556 -0.001 0.000 0.361 142 H C -1.894 173.724 175.328 0.483 0.000 1.108 142 H CA -2.007 54.234 56.048 0.322 0.000 1.201 142 H CB 2.108 32.043 29.762 0.289 0.000 1.681 142 H HN -0.168 nan 8.280 nan 0.000 0.534 143 P HA -0.243 nan 4.420 nan 0.000 0.216 143 P C 1.480 179.092 177.300 0.519 0.000 1.150 143 P CA 1.973 65.328 63.100 0.425 0.000 0.843 143 P CB 0.212 32.053 31.700 0.236 0.000 0.787 144 S N -1.488 114.519 115.700 0.511 0.000 2.400 144 S HA -0.230 4.239 4.470 -0.001 0.000 0.232 144 S C 1.897 176.876 174.600 0.632 0.000 1.025 144 S CA 0.986 59.514 58.200 0.547 0.000 0.993 144 S CB -1.798 61.730 63.200 0.547 0.000 0.808 144 S HN 0.078 nan 8.310 nan 0.000 0.478 145 F N 1.563 121.792 119.950 0.465 0.000 2.113 145 F HA 0.095 4.621 4.527 -0.001 0.000 0.297 145 F C 1.762 177.730 175.800 0.280 0.000 1.103 145 F CA 1.106 59.155 58.000 0.081 0.000 1.248 145 F CB -0.385 38.600 39.000 -0.026 0.000 0.999 145 F HN 0.155 nan 8.300 nan 0.000 0.475 146 F N 0.211 120.501 119.950 0.567 0.000 2.234 146 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 146 F C 1.916 177.921 175.800 0.342 0.000 1.087 146 F CA 1.154 59.466 58.000 0.520 0.000 1.340 146 F CB -0.579 38.614 39.000 0.322 0.000 1.031 146 F HN -0.090 nan 8.300 nan 0.000 0.500 147 L N -1.579 119.907 121.223 0.438 0.000 2.592 147 L HA -0.009 4.330 4.340 -0.001 0.000 0.227 147 L C 0.263 177.222 176.870 0.149 0.000 1.127 147 L CA -0.327 54.667 54.840 0.258 0.000 0.884 147 L CB -0.750 41.446 42.059 0.229 0.000 1.065 147 L HN 0.062 nan 8.230 nan 0.000 0.457 148 Y N 1.382 121.672 120.300 -0.016 0.000 2.810 148 Y HA -0.143 4.407 4.550 -0.001 0.000 0.332 148 Y C 1.295 177.032 175.900 -0.272 0.000 1.243 148 Y CA 0.568 58.574 58.100 -0.158 0.000 1.537 148 Y CB 0.372 38.593 38.460 -0.399 0.000 1.265 148 Y HN 0.011 nan 8.280 nan 0.000 0.572 149 R N 2.463 122.422 120.500 -0.901 0.000 2.320 149 R HA 0.207 4.546 4.340 -0.001 0.000 0.193 149 R C -0.414 175.311 176.300 -0.959 0.000 0.885 149 R CA 0.936 56.591 56.100 -0.741 0.000 1.085 149 R CB -0.005 30.084 30.300 -0.353 0.000 1.253 149 R HN 0.722 nan 8.270 nan 0.000 0.636 150 S N -1.811 113.249 115.700 -1.067 0.000 2.615 150 S HA 0.617 5.086 4.470 -0.001 0.000 0.268 150 S C 0.076 174.524 174.600 -0.253 0.000 1.146 150 S CA -0.108 57.739 58.200 -0.588 0.000 0.818 150 S CB 1.826 64.856 63.200 -0.284 0.000 1.111 150 S HN 0.553 nan 8.310 nan 0.000 0.465 151 G N -0.375 108.403 108.800 -0.038 0.000 2.615 151 G HA2 0.016 3.975 3.960 -0.001 0.000 0.218 151 G HA3 0.016 3.975 3.960 -0.001 0.000 0.218 151 G C -0.824 174.180 174.900 0.174 0.000 1.339 151 G CA -0.430 44.699 45.100 0.048 0.000 0.884 151 G HN 1.783 nan 8.290 nan 0.000 0.559 152 V N 1.045 121.048 119.914 0.149 0.000 2.385 152 V HA 0.432 4.551 4.120 -0.001 0.000 0.269 152 V C 0.262 176.530 176.094 0.288 0.000 1.043 152 V CA -0.262 62.152 62.300 0.190 0.000 0.906 152 V CB 0.970 32.888 31.823 0.159 0.000 0.995 152 V HN 0.820 nan 8.190 nan 0.000 0.467 153 Y N 6.535 126.953 120.300 0.198 0.000 2.465 153 Y HA 0.387 4.937 4.550 -0.001 0.000 0.331 153 Y C -0.754 175.295 175.900 0.248 0.000 1.102 153 Y CA -0.368 57.859 58.100 0.211 0.000 1.358 153 Y CB 0.334 38.788 38.460 -0.010 0.000 1.213 153 Y HN 0.635 nan 8.280 nan 0.000 0.525 154 Y N 5.844 125.890 120.300 -0.422 0.000 2.332 154 Y HA 0.384 4.934 4.550 -0.001 0.000 0.325 154 Y C -1.651 174.019 175.900 -0.383 0.000 1.054 154 Y CA -1.006 56.816 58.100 -0.463 0.000 1.119 154 Y CB 1.070 39.325 38.460 -0.343 0.000 1.168 154 Y HN 0.650 nan 8.280 nan 0.000 0.439 155 E N 8.638 128.434 120.200 -0.674 0.000 2.141 155 E HA 0.483 4.833 4.350 -0.001 0.000 0.259 155 E C -2.463 173.824 176.600 -0.521 0.000 0.883 155 E CA -2.967 53.127 56.400 -0.509 0.000 0.744 155 E CB 1.733 31.189 29.700 -0.406 0.000 1.150 155 E HN 0.398 nan 8.360 nan 0.000 0.420 156 P HA -0.170 nan 4.420 nan 0.000 0.216 156 P C 0.712 177.910 177.300 -0.171 0.000 1.150 156 P CA 1.402 64.383 63.100 -0.198 0.000 0.843 156 P CB 0.204 31.903 31.700 -0.001 0.000 0.787 157 S N -3.096 112.469 115.700 -0.226 0.000 2.671 157 S HA 0.064 4.533 4.470 -0.001 0.000 0.220 157 S C 0.781 175.149 174.600 -0.387 0.000 0.951 157 S CA -0.544 57.524 58.200 -0.220 0.000 0.932 157 S CB -1.479 61.633 63.200 -0.147 0.000 0.777 157 S HN 0.032 nan 8.310 nan 0.000 0.508 158 c N 3.243 121.573 118.600 -0.450 0.000 2.689 158 c HA 0.639 5.208 4.570 -0.001 0.000 0.409 158 c C 1.290 175.305 174.090 -0.124 0.000 1.293 158 c CA 0.247 56.355 56.329 -0.369 0.000 2.136 158 c CB 0.296 42.494 42.510 -0.521 0.000 2.719 158 c HN 0.783 nan 8.230 nan 0.000 0.644 159 T N 1.423 115.985 114.554 0.013 0.000 2.858 159 T HA 0.404 4.753 4.350 -0.001 0.000 0.285 159 T C -0.137 174.595 174.700 0.053 0.000 1.052 159 T CA -0.507 61.623 62.100 0.050 0.000 1.009 159 T CB 1.377 70.305 68.868 0.100 0.000 1.241 159 T HN 0.490 nan 8.240 nan 0.000 0.542 160 Q N 0.401 120.253 119.800 0.086 0.000 2.280 160 Q HA 0.335 4.674 4.340 -0.001 0.000 0.202 160 Q C -0.176 175.926 176.000 0.170 0.000 0.903 160 Q CA 0.000 55.876 55.803 0.121 0.000 0.948 160 Q CB 0.036 28.875 28.738 0.168 0.000 1.058 160 Q HN 0.461 nan 8.270 nan 0.000 0.493 161 N N 1.116 119.897 118.700 0.135 0.000 2.555 161 N HA 0.089 4.828 4.740 -0.001 0.000 0.244 161 N C -0.487 175.090 175.510 0.112 0.000 1.114 161 N CA -0.017 53.114 53.050 0.135 0.000 0.963 161 N CB 1.064 39.607 38.487 0.094 0.000 1.276 161 N HN 0.054 nan 8.380 nan 0.000 0.510 162 V N 0.804 120.808 119.914 0.150 0.000 2.785 162 V HA 0.471 4.591 4.120 -0.001 0.000 0.300 162 V C 0.642 176.765 176.094 0.049 0.000 1.062 162 V CA -0.453 61.906 62.300 0.098 0.000 1.029 162 V CB 1.437 33.352 31.823 0.153 0.000 1.024 162 V HN 0.673 nan 8.190 nan 0.000 0.477 163 N N -0.491 118.216 118.700 0.012 0.000 1.952 163 N HA 0.157 4.896 4.740 -0.001 0.000 0.228 163 N C -0.249 175.278 175.510 0.029 0.000 1.398 163 N CA -0.160 52.889 53.050 -0.001 0.000 0.817 163 N CB -0.114 38.367 38.487 -0.011 0.000 1.101 163 N HN 0.871 nan 8.380 nan 0.000 0.498 164 H N 0.440 119.430 119.070 -0.134 0.000 2.589 164 H HA 0.710 5.265 4.556 -0.001 0.000 0.335 164 H C -0.346 174.892 175.328 -0.150 0.000 1.019 164 H CA -0.799 55.145 56.048 -0.173 0.000 1.213 164 H CB 1.187 30.740 29.762 -0.349 0.000 1.472 164 H HN 0.256 nan 8.280 nan 0.000 0.508 165 G N 4.086 112.630 108.800 -0.428 0.000 2.339 165 G HA2 0.516 4.476 3.960 -0.001 0.000 0.287 165 G HA3 0.516 4.476 3.960 -0.001 0.000 0.287 165 G C -0.493 174.092 174.900 -0.525 0.000 1.163 165 G CA 0.175 45.074 45.100 -0.335 0.000 0.872 165 G HN 0.672 nan 8.290 nan 0.000 0.464 166 V N 0.479 120.187 119.914 -0.344 0.000 3.076 166 V HA 0.849 4.969 4.120 -0.001 0.000 0.311 166 V C -1.117 174.895 176.094 -0.137 0.000 1.346 166 V CA -1.348 60.772 62.300 -0.300 0.000 1.056 166 V CB 1.675 33.322 31.823 -0.294 0.000 1.093 166 V HN 0.694 nan 8.190 nan 0.000 0.468 167 L N 0.672 121.843 121.223 -0.087 0.000 2.406 167 L HA 0.747 5.086 4.340 -0.001 0.000 0.272 167 L C -0.754 176.151 176.870 0.059 0.000 0.980 167 L CA -0.334 54.501 54.840 -0.007 0.000 0.831 167 L CB 1.775 43.838 42.059 0.006 0.000 1.253 167 L HN 0.624 nan 8.230 nan 0.000 0.406 168 V N 6.080 126.035 119.914 0.069 0.000 2.405 168 V HA 0.150 4.270 4.120 -0.001 0.000 0.264 168 V C 0.892 177.115 176.094 0.216 0.000 1.048 168 V CA 0.167 62.561 62.300 0.158 0.000 0.966 168 V CB 1.138 33.008 31.823 0.078 0.000 1.015 168 V HN 0.673 nan 8.190 nan 0.000 0.477 169 V N 2.171 122.268 119.914 0.306 0.000 3.376 169 V HA 0.832 4.952 4.120 -0.001 0.000 0.313 169 V C 0.636 177.012 176.094 0.470 0.000 1.393 169 V CA 0.607 63.121 62.300 0.358 0.000 1.125 169 V CB -0.251 31.784 31.823 0.353 0.000 1.037 169 V HN 0.983 nan 8.190 nan 0.000 0.440 170 G N -0.009 109.059 108.800 0.447 0.000 2.317 170 G HA2 0.517 4.476 3.960 -0.001 0.000 0.293 170 G HA3 0.517 4.476 3.960 -0.001 0.000 0.293 170 G C -1.605 173.549 174.900 0.422 0.000 1.287 170 G CA -0.089 45.207 45.100 0.326 0.000 0.850 170 G HN 1.114 nan 8.290 nan 0.000 0.515 171 Y N -2.373 118.019 120.300 0.154 0.000 2.656 171 Y HA 0.892 5.442 4.550 -0.001 0.000 0.334 171 Y C 0.290 175.973 175.900 -0.363 0.000 1.179 171 Y CA -0.472 57.575 58.100 -0.088 0.000 1.050 171 Y CB 1.163 39.506 38.460 -0.195 0.000 1.308 171 Y HN 1.982 nan 8.280 nan 0.000 0.456 172 G N 0.633 109.049 108.800 -0.639 0.000 2.435 172 G HA2 0.464 4.423 3.960 -0.001 0.000 0.228 172 G HA3 0.464 4.423 3.960 -0.001 0.000 0.228 172 G C -2.276 172.051 174.900 -0.954 0.000 1.198 172 G CA -0.262 44.430 45.100 -0.679 0.000 0.948 172 G HN 1.285 nan 8.290 nan 0.000 0.487 173 D N -1.914 118.157 120.400 -0.548 0.000 2.736 173 D HA 0.509 5.148 4.640 -0.001 0.000 0.223 173 D C -1.433 174.993 176.300 0.210 0.000 1.231 173 D CA -0.669 53.236 54.000 -0.158 0.000 0.818 173 D CB 2.198 42.930 40.800 -0.113 0.000 1.587 173 D HN 0.573 nan 8.370 nan 0.000 0.463 174 L N 2.351 123.753 121.223 0.297 0.000 2.313 174 L HA 0.498 4.838 4.340 -0.001 0.000 0.273 174 L C -0.462 176.464 176.870 0.092 0.000 1.028 174 L CA -0.063 54.899 54.840 0.203 0.000 0.871 174 L CB -0.483 41.676 42.059 0.167 0.000 1.242 174 L HN 0.710 nan 8.230 nan 0.000 0.434 175 N N 4.112 122.845 118.700 0.056 0.000 2.725 175 N HA -0.213 4.527 4.740 -0.001 0.000 0.251 175 N C 0.999 176.516 175.510 0.011 0.000 1.031 175 N CA 0.750 53.813 53.050 0.023 0.000 0.720 175 N CB -0.926 37.571 38.487 0.017 0.000 0.930 175 N HN 1.121 nan 8.380 nan 0.000 0.543 176 G N -0.778 108.024 108.800 0.004 0.000 2.317 176 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.227 176 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.227 176 G C -0.006 174.881 174.900 -0.021 0.000 1.042 176 G CA 0.258 45.347 45.100 -0.017 0.000 0.623 176 G HN 0.343 nan 8.290 nan 0.000 0.509 177 K N 2.363 122.769 120.400 0.011 0.000 2.315 177 K HA 0.273 4.592 4.320 -0.001 0.000 0.291 177 K C 0.186 176.814 176.600 0.047 0.000 1.074 177 K CA -0.080 56.218 56.287 0.018 0.000 0.936 177 K CB 0.673 33.200 32.500 0.046 0.000 1.049 177 K HN 0.553 nan 8.250 nan 0.000 0.471 178 E N 2.709 122.880 120.200 -0.049 0.000 2.392 178 E HA 0.049 4.398 4.350 -0.001 0.000 0.264 178 E C -0.527 176.024 176.600 -0.083 0.000 1.024 178 E CA 0.161 56.466 56.400 -0.160 0.000 0.903 178 E CB 0.392 29.952 29.700 -0.233 0.000 0.963 178 E HN 0.400 nan 8.360 nan 0.000 0.432 179 Y N -0.827 119.380 120.300 -0.155 0.000 2.625 179 Y HA 0.554 5.104 4.550 -0.001 0.000 0.338 179 Y C -1.632 174.179 175.900 -0.149 0.000 1.123 179 Y CA -1.757 56.285 58.100 -0.096 0.000 1.046 179 Y CB 0.726 39.218 38.460 0.054 0.000 1.299 179 Y HN 0.435 nan 8.280 nan 0.000 0.464 180 W N 2.666 124.227 121.300 0.434 0.000 2.478 180 W HA 0.591 5.250 4.660 -0.001 0.000 0.318 180 W C -1.023 175.772 176.519 0.460 0.000 1.062 180 W CA -0.882 56.681 57.345 0.363 0.000 1.210 180 W CB 1.937 31.547 29.460 0.251 0.000 1.325 180 W HN 0.509 nan 8.180 nan 0.000 0.496 181 L N 5.395 127.025 121.223 0.677 0.000 2.261 181 L HA 0.495 4.835 4.340 -0.001 0.000 0.289 181 L C -0.702 176.427 176.870 0.432 0.000 1.059 181 L CA -0.373 54.767 54.840 0.501 0.000 0.816 181 L CB 0.267 42.575 42.059 0.416 0.000 1.191 181 L HN 0.172 nan 8.230 nan 0.000 0.431 182 V N 5.699 125.836 119.914 0.371 0.000 2.417 182 V HA 0.380 4.500 4.120 -0.001 0.000 0.291 182 V C 0.123 176.347 176.094 0.217 0.000 1.024 182 V CA -0.879 61.580 62.300 0.264 0.000 0.861 182 V CB 1.450 33.374 31.823 0.168 0.000 0.985 182 V HN 0.674 nan 8.190 nan 0.000 0.436 183 K N 4.061 124.516 120.400 0.091 0.000 2.276 183 K HA 0.303 4.623 4.320 -0.001 0.000 0.285 183 K C -0.226 176.203 176.600 -0.285 0.000 1.062 183 K CA -0.327 55.793 56.287 -0.278 0.000 0.918 183 K CB 0.605 33.020 32.500 -0.141 0.000 1.055 183 K HN 0.717 nan 8.250 nan 0.000 0.477 184 N N 0.705 119.176 118.700 -0.382 0.000 2.530 184 N HA 0.203 4.942 4.740 -0.001 0.000 0.283 184 N C -0.646 174.603 175.510 -0.435 0.000 1.238 184 N CA -0.497 52.272 53.050 -0.467 0.000 0.971 184 N CB 1.393 39.444 38.487 -0.727 0.000 1.195 184 N HN 0.491 nan 8.380 nan 0.000 0.583 185 S N -0.515 114.898 115.700 -0.479 0.000 2.668 185 S HA 0.272 4.742 4.470 -0.001 0.000 0.244 185 S C -0.602 173.858 174.600 -0.234 0.000 1.140 185 S CA -0.657 57.269 58.200 -0.456 0.000 1.134 185 S CB -0.557 62.268 63.200 -0.624 0.000 0.954 185 S HN 0.521 nan 8.310 nan 0.000 0.490 186 W N 2.370 123.451 121.300 -0.366 0.000 3.015 186 W HA 0.625 5.284 4.660 -0.001 0.000 0.429 186 W C 1.115 177.626 176.519 -0.013 0.000 0.976 186 W CA -0.503 56.669 57.345 -0.289 0.000 2.086 186 W CB -0.334 28.902 29.460 -0.373 0.000 1.125 186 W HN 0.762 nan 8.180 nan 0.000 0.721 187 G N 0.799 109.706 108.800 0.178 0.000 2.781 187 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.683 187 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.683 187 G C 0.695 175.640 174.900 0.075 0.000 1.390 187 G CA -0.213 44.965 45.100 0.130 0.000 0.850 187 G HN 0.548 nan 8.290 nan 0.000 0.557 188 H N 0.125 119.278 119.070 0.139 0.000 2.556 188 H HA 0.097 4.652 4.556 -0.001 0.000 0.268 188 H C 1.557 176.965 175.328 0.133 0.000 0.996 188 H CA 0.862 56.984 56.048 0.124 0.000 1.157 188 H CB 0.181 29.993 29.762 0.085 0.000 1.355 188 H HN 0.343 nan 8.280 nan 0.000 0.597 189 N N 0.796 119.605 118.700 0.181 0.000 2.392 189 N HA -0.021 4.718 4.740 -0.001 0.000 0.177 189 N C 0.123 175.749 175.510 0.193 0.000 1.066 189 N CA -0.102 53.060 53.050 0.188 0.000 0.895 189 N CB -0.019 38.543 38.487 0.125 0.000 0.988 189 N HN 0.255 nan 8.380 nan 0.000 0.457 190 F N 1.886 121.917 119.950 0.135 0.000 2.456 190 F HA 0.399 4.926 4.527 -0.001 0.000 0.358 190 F C 1.488 177.367 175.800 0.131 0.000 1.095 190 F CA 0.065 58.160 58.000 0.157 0.000 1.216 190 F CB 0.261 39.394 39.000 0.222 0.000 1.125 190 F HN 0.261 nan 8.300 nan 0.000 0.549 191 G N 5.315 113.563 108.800 -0.921 0.000 2.672 191 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.324 191 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.324 191 G C -0.011 174.748 174.900 -0.236 0.000 1.286 191 G CA 0.580 45.278 45.100 -0.671 0.000 1.004 191 G HN 0.810 nan 8.290 nan 0.000 0.548 192 E N 2.271 122.461 120.200 -0.016 0.000 1.979 192 E HA 0.377 4.727 4.350 -0.001 0.000 0.285 192 E C 0.034 176.747 176.600 0.189 0.000 1.188 192 E CA 0.278 56.715 56.400 0.062 0.000 1.214 192 E CB -0.311 29.451 29.700 0.104 0.000 1.210 192 E HN 0.519 nan 8.360 nan 0.000 0.477 193 E N 0.596 120.883 120.200 0.145 0.000 2.269 193 E HA -0.300 4.050 4.350 -0.001 0.000 0.223 193 E C 0.768 177.559 176.600 0.319 0.000 1.244 193 E CA 0.315 56.847 56.400 0.221 0.000 0.713 193 E CB -1.292 28.517 29.700 0.182 0.000 1.178 193 E HN 0.943 nan 8.360 nan 0.000 0.370 194 G N -1.618 107.350 108.800 0.281 0.000 2.213 194 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.226 194 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.226 194 G C -0.205 174.700 174.900 0.007 0.000 0.992 194 G CA 0.182 45.392 45.100 0.183 0.000 0.632 194 G HN 0.287 nan 8.290 nan 0.000 0.511 195 Y N -0.368 120.072 120.300 0.233 0.000 2.567 195 Y HA 0.811 5.360 4.550 -0.001 0.000 0.333 195 Y C 0.349 176.361 175.900 0.186 0.000 1.106 195 Y CA -0.972 57.241 58.100 0.188 0.000 1.157 195 Y CB 1.839 40.372 38.460 0.121 0.000 1.277 195 Y HN 0.279 nan 8.280 nan 0.000 0.490 196 I N 1.520 122.232 120.570 0.237 0.000 2.607 196 I HA 0.474 4.644 4.170 -0.001 0.000 0.290 196 I C -1.324 174.779 176.117 -0.024 0.000 1.129 196 I CA -0.772 60.458 61.300 -0.117 0.000 1.042 196 I CB 1.260 38.951 38.000 -0.515 0.000 1.242 196 I HN 0.589 nan 8.210 nan 0.000 0.421 197 R N 7.853 128.333 120.500 -0.033 0.000 2.207 197 R HA 0.552 4.892 4.340 -0.001 0.000 0.334 197 R C -0.971 175.414 176.300 0.142 0.000 1.013 197 R CA -0.425 55.690 56.100 0.025 0.000 0.858 197 R CB 1.280 31.370 30.300 -0.350 0.000 1.094 197 R HN 0.595 nan 8.270 nan 0.000 0.457 198 M N 1.949 121.742 119.600 0.322 0.000 2.363 198 M HA 0.336 4.815 4.480 -0.001 0.000 0.343 198 M C 0.252 176.831 176.300 0.466 0.000 1.165 198 M CA -0.731 54.834 55.300 0.441 0.000 1.046 198 M CB 2.007 34.901 32.600 0.489 0.000 1.648 198 M HN 0.597 nan 8.290 nan 0.000 0.452 199 A N 3.229 126.276 122.820 0.378 0.000 2.580 199 A HA 0.092 4.412 4.320 -0.001 0.000 0.244 199 A C 0.009 177.750 177.584 0.262 0.000 1.045 199 A CA 0.535 52.702 52.037 0.216 0.000 0.761 199 A CB -0.064 18.939 19.000 0.005 0.000 0.962 199 A HN 0.905 nan 8.150 nan 0.000 0.512 200 R N 2.553 123.071 120.500 0.029 0.000 2.664 200 R HA 0.376 4.715 4.340 -0.001 0.000 0.286 200 R C -0.192 176.061 176.300 -0.079 0.000 0.967 200 R CA -0.533 55.453 56.100 -0.190 0.000 0.933 200 R CB 0.487 30.241 30.300 -0.910 0.000 1.146 200 R HN 0.814 nan 8.270 nan 0.000 0.468 201 N N 1.700 120.414 118.700 0.023 0.000 2.735 201 N HA -0.174 4.565 4.740 -0.001 0.000 0.248 201 N C -1.173 174.363 175.510 0.044 0.000 1.083 201 N CA 1.020 54.082 53.050 0.020 0.000 0.703 201 N CB -0.643 37.800 38.487 -0.074 0.000 1.005 201 N HN 0.486 nan 8.380 nan 0.000 0.550 202 K N 0.183 120.655 120.400 0.119 0.000 3.205 202 K HA 0.428 4.747 4.320 -0.001 0.000 0.202 202 K C 0.658 177.380 176.600 0.203 0.000 1.160 202 K CA 0.431 56.803 56.287 0.141 0.000 0.995 202 K CB 0.002 32.601 32.500 0.164 0.000 1.041 202 K HN 0.323 nan 8.250 nan 0.000 0.507 203 G N 2.239 111.128 108.800 0.147 0.000 2.338 203 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.296 203 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.296 203 G C -0.005 174.984 174.900 0.149 0.000 1.040 203 G CA 0.352 45.534 45.100 0.136 0.000 1.004 203 G HN 0.621 nan 8.290 nan 0.000 0.509 204 N N -0.645 118.149 118.700 0.157 0.000 2.714 204 N HA -0.234 4.505 4.740 -0.001 0.000 0.253 204 N C 0.190 175.796 175.510 0.160 0.000 1.024 204 N CA 1.389 54.512 53.050 0.123 0.000 0.726 204 N CB -1.814 36.677 38.487 0.006 0.000 0.908 204 N HN 0.964 nan 8.380 nan 0.000 0.542 205 H N 0.658 119.817 119.070 0.148 0.000 3.125 205 H HA 0.054 4.609 4.556 -0.001 0.000 0.310 205 H C 0.954 176.357 175.328 0.125 0.000 0.980 205 H CA 1.614 57.744 56.048 0.136 0.000 1.422 205 H CB 0.209 30.092 29.762 0.202 0.000 1.432 205 H HN 0.628 nan 8.280 nan 0.000 0.577 206 c N 3.116 121.512 118.600 -0.340 0.000 4.297 206 c HA -0.206 4.363 4.570 -0.001 0.000 0.290 206 c C 1.611 175.683 174.090 -0.030 0.000 1.444 206 c CA 0.999 57.215 56.329 -0.187 0.000 1.982 206 c CB -2.403 40.032 42.510 -0.125 0.000 1.276 206 c HN 1.267 nan 8.230 nan 0.000 0.797 207 G N -0.339 108.454 108.800 -0.011 0.000 2.225 207 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.267 207 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.267 207 G C 0.583 175.450 174.900 -0.056 0.000 1.024 207 G CA 0.543 45.631 45.100 -0.021 0.000 0.784 207 G HN 0.998 nan 8.290 nan 0.000 0.507 208 I N -0.340 120.209 120.570 -0.034 0.000 2.335 208 I HA 0.030 4.200 4.170 -0.001 0.000 0.251 208 I C 2.395 178.373 176.117 -0.232 0.000 1.129 208 I CA 2.176 63.414 61.300 -0.103 0.000 1.402 208 I CB 0.045 37.997 38.000 -0.079 0.000 1.069 208 I HN 0.424 nan 8.210 nan 0.000 0.424 209 A N -1.182 121.487 122.820 -0.251 0.000 2.460 209 A HA 0.204 4.523 4.320 -0.001 0.000 0.258 209 A C 1.959 179.269 177.584 -0.457 0.000 1.300 209 A CA 0.222 52.069 52.037 -0.317 0.000 0.913 209 A CB -0.229 18.624 19.000 -0.244 0.000 1.031 209 A HN 0.356 nan 8.150 nan 0.000 0.512 210 S N -0.377 115.018 115.700 -0.508 0.000 2.357 210 S HA 0.078 4.548 4.470 -0.001 0.000 0.221 210 S C 0.065 174.118 174.600 -0.912 0.000 1.031 210 S CA 1.053 58.660 58.200 -0.988 0.000 0.982 210 S CB -0.227 62.633 63.200 -0.567 0.000 0.853 210 S HN 0.575 nan 8.310 nan 0.000 0.458 211 F N 1.672 121.575 119.950 -0.078 0.000 2.622 211 F HA 0.406 4.932 4.527 -0.001 0.000 0.338 211 F C -2.927 172.873 175.800 0.001 0.000 1.334 211 F CA -2.087 55.920 58.000 0.012 0.000 1.179 211 F CB 1.173 40.209 39.000 0.061 0.000 1.471 211 F HN -0.028 nan 8.300 nan 0.000 0.576 212 P HA 0.480 nan 4.420 nan 0.000 0.292 212 P C -0.636 176.762 177.300 0.163 0.000 1.283 212 P CA -0.467 62.682 63.100 0.081 0.000 0.835 212 P CB 1.932 33.624 31.700 -0.013 0.000 1.017 213 S N 1.204 117.033 115.700 0.215 0.000 2.550 213 S HA 0.825 5.294 4.470 -0.001 0.000 0.270 213 S C -1.532 173.266 174.600 0.329 0.000 1.145 213 S CA -0.781 57.581 58.200 0.270 0.000 0.852 213 S CB 1.232 64.638 63.200 0.343 0.000 1.119 213 S HN 0.543 nan 8.310 nan 0.000 0.465 214 Y N -1.296 119.061 120.300 0.095 0.000 2.513 214 Y HA 0.891 5.440 4.550 -0.001 0.000 0.340 214 Y C -3.457 172.249 175.900 -0.323 0.000 1.055 214 Y CA -2.387 55.645 58.100 -0.113 0.000 1.020 214 Y CB 1.499 39.905 38.460 -0.091 0.000 1.301 214 Y HN 0.587 nan 8.280 nan 0.000 0.453 215 P HA 0.493 nan 4.420 nan 0.000 0.283 215 P C -1.327 175.852 177.300 -0.203 0.000 1.278 215 P CA -0.371 62.359 63.100 -0.617 0.000 0.834 215 P CB 2.545 33.628 31.700 -1.027 0.000 1.150 216 E N -0.225 119.885 120.200 -0.150 0.000 2.393 216 E HA 0.569 4.919 4.350 -0.001 0.000 0.273 216 E C -0.532 176.038 176.600 -0.050 0.000 0.918 216 E CA -0.737 55.633 56.400 -0.051 0.000 0.773 216 E CB 2.033 31.727 29.700 -0.009 0.000 1.275 216 E HN 0.342 nan 8.360 nan 0.000 0.451 217 I N 0.000 120.555 120.570 -0.025 0.000 2.984 217 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 217 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 217 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494