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 1xz4_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 2 H N 5.069 124.112 119.070 -0.045 0.000 2.652 2 H HA 0.673 5.232 4.556 0.005 0.000 0.298 2 H C -1.457 173.841 175.328 -0.050 0.000 1.076 2 H CA -0.131 55.890 56.048 -0.045 0.000 1.360 2 H CB 1.116 30.857 29.762 -0.035 0.000 1.421 2 H HN 0.597 nan 8.280 nan 0.000 0.464 3 L N 4.413 125.301 121.223 -0.557 0.000 2.334 3 L HA 0.238 4.581 4.340 0.006 0.000 0.273 3 L C 0.962 177.450 176.870 -0.637 0.000 1.013 3 L CA -1.013 53.563 54.840 -0.439 0.000 0.816 3 L CB 2.083 43.979 42.059 -0.271 0.000 1.278 3 L HN 0.659 nan 8.230 nan 0.000 0.431 4 T N -1.714 112.633 114.554 -0.345 0.000 2.828 4 T HA 0.209 4.562 4.350 0.006 0.000 0.290 4 T C -1.969 172.634 174.700 -0.161 0.000 1.019 4 T CA -1.481 60.499 62.100 -0.200 0.000 1.031 4 T CB 1.094 69.934 68.868 -0.047 0.000 1.001 4 T HN 0.331 nan 8.240 nan 0.000 0.531 5 P HA -0.166 nan 4.420 nan 0.000 0.216 5 P C 1.743 179.002 177.300 -0.070 0.000 1.153 5 P CA 1.196 64.249 63.100 -0.080 0.000 0.858 5 P CB 0.004 31.676 31.700 -0.047 0.000 0.789 6 E N 0.468 120.635 120.200 -0.055 0.000 2.150 6 E HA -0.192 4.161 4.350 0.006 0.000 0.193 6 E C 1.650 178.215 176.600 -0.059 0.000 0.985 6 E CA 1.212 57.585 56.400 -0.045 0.000 0.814 6 E CB -0.939 28.742 29.700 -0.031 0.000 0.752 6 E HN 0.364 nan 8.360 nan 0.000 0.466 7 E N 1.383 121.535 120.200 -0.080 0.000 2.051 7 E HA -0.131 4.223 4.350 0.006 0.000 0.192 7 E C 2.160 178.685 176.600 -0.124 0.000 0.991 7 E CA 1.166 57.506 56.400 -0.100 0.000 0.799 7 E CB -0.055 29.574 29.700 -0.118 0.000 0.748 7 E HN 0.234 nan 8.360 nan 0.000 0.449 8 K N 0.475 120.795 120.400 -0.135 0.000 2.063 8 K HA -0.116 4.207 4.320 0.006 0.000 0.208 8 K C 2.401 178.944 176.600 -0.095 0.000 1.048 8 K CA 1.343 57.548 56.287 -0.137 0.000 0.928 8 K CB -0.083 32.338 32.500 -0.132 0.000 0.713 8 K HN -0.074 nan 8.250 nan 0.000 0.442 9 S N 0.441 116.101 115.700 -0.067 0.000 2.368 9 S HA -0.139 4.335 4.470 0.006 0.000 0.225 9 S C 2.031 176.621 174.600 -0.016 0.000 1.030 9 S CA 1.186 59.364 58.200 -0.035 0.000 0.999 9 S CB -0.185 62.999 63.200 -0.027 0.000 0.844 9 S HN 0.450 nan 8.310 nan 0.000 0.459 10 A N 1.004 123.810 122.820 -0.023 0.000 1.877 10 A HA -0.046 4.277 4.320 0.006 0.000 0.216 10 A C 2.331 179.950 177.584 0.058 0.000 1.186 10 A CA 1.499 53.543 52.037 0.011 0.000 0.620 10 A CB -0.931 18.067 19.000 -0.003 0.000 0.822 10 A HN 0.335 nan 8.150 nan 0.000 0.443 11 V N -0.330 119.561 119.914 -0.039 0.000 2.261 11 V HA -0.244 3.879 4.120 0.006 0.000 0.246 11 V C 2.786 178.925 176.094 0.075 0.000 1.047 11 V CA 2.582 64.799 62.300 -0.139 0.000 1.015 11 V CB -1.240 30.319 31.823 -0.440 0.000 0.642 11 V HN 0.608 nan 8.190 nan 0.000 0.446 12 T N 0.224 114.793 114.554 0.025 0.000 2.746 12 T HA -0.163 4.190 4.350 0.006 0.000 0.267 12 T C 2.011 176.803 174.700 0.153 0.000 1.039 12 T CA 1.601 63.756 62.100 0.092 0.000 1.142 12 T CB -0.432 68.448 68.868 0.021 0.000 0.866 12 T HN 0.570 nan 8.240 nan 0.000 0.444 13 A N 1.059 123.941 122.820 0.103 0.000 1.877 13 A HA 0.008 4.331 4.320 0.006 0.000 0.216 13 A C 2.237 179.876 177.584 0.091 0.000 1.186 13 A CA 1.253 53.340 52.037 0.082 0.000 0.620 13 A CB -0.797 18.229 19.000 0.043 0.000 0.822 13 A HN 0.413 nan 8.150 nan 0.000 0.443 14 L N -1.431 119.865 121.223 0.122 0.000 2.093 14 L HA -0.085 4.259 4.340 0.006 0.000 0.208 14 L C 2.252 179.186 176.870 0.107 0.000 1.085 14 L CA 1.548 56.384 54.840 -0.007 0.000 0.755 14 L CB -0.430 41.639 42.059 0.016 0.000 0.904 14 L HN 0.685 nan 8.230 nan 0.000 0.435 15 W N 0.096 121.471 121.300 0.123 0.000 2.402 15 W HA -0.098 4.565 4.660 0.005 0.000 0.286 15 W C 1.903 178.494 176.519 0.120 0.000 1.221 15 W CA 1.051 58.499 57.345 0.170 0.000 1.257 15 W CB -0.205 29.386 29.460 0.218 0.000 1.120 15 W HN 0.378 nan 8.180 nan 0.000 0.551 16 G N 0.722 109.637 108.800 0.192 0.000 2.470 16 G HA2 -0.271 3.693 3.960 0.006 0.000 0.220 16 G HA3 -0.271 3.693 3.960 0.006 0.000 0.220 16 G C 1.392 176.308 174.900 0.027 0.000 1.121 16 G CA 0.629 45.784 45.100 0.091 0.000 0.766 16 G HN 0.281 nan 8.290 nan 0.000 0.553 17 K N -0.165 120.259 120.400 0.041 0.000 2.374 17 K HA 0.255 4.578 4.320 0.006 0.000 0.196 17 K C -0.012 176.643 176.600 0.092 0.000 1.023 17 K CA -0.286 56.061 56.287 0.100 0.000 1.103 17 K CB 1.153 33.785 32.500 0.220 0.000 0.848 17 K HN 0.109 nan 8.250 nan 0.000 0.528 18 V N 2.810 122.659 119.914 -0.108 0.000 2.530 18 V HA 0.035 4.158 4.120 0.006 0.000 0.282 18 V C 0.088 175.977 176.094 -0.342 0.000 1.048 18 V CA -0.784 61.342 62.300 -0.290 0.000 0.997 18 V CB 1.024 32.377 31.823 -0.783 0.000 0.987 18 V HN 0.239 nan 8.190 nan 0.000 0.477 19 N N 4.419 122.939 118.700 -0.300 0.000 2.437 19 N HA 0.155 4.898 4.740 0.006 0.000 0.243 19 N C 0.706 176.066 175.510 -0.251 0.000 1.041 19 N CA -0.057 52.854 53.050 -0.231 0.000 0.940 19 N CB 1.663 40.040 38.487 -0.184 0.000 1.133 19 N HN 0.368 nan 8.380 nan 0.000 0.506 20 V N 3.178 122.966 119.914 -0.209 0.000 2.332 20 V HA -0.236 3.887 4.120 0.006 0.000 0.248 20 V C 1.412 177.455 176.094 -0.086 0.000 1.055 20 V CA 1.677 63.895 62.300 -0.138 0.000 1.038 20 V CB -0.329 31.483 31.823 -0.018 0.000 0.651 20 V HN 0.594 nan 8.190 nan 0.000 0.450 21 D N -0.222 120.134 120.400 -0.074 0.000 2.092 21 D HA -0.215 4.428 4.640 0.006 0.000 0.193 21 D C 2.177 178.430 176.300 -0.078 0.000 0.994 21 D CA 1.822 55.788 54.000 -0.056 0.000 0.828 21 D CB -0.241 40.530 40.800 -0.048 0.000 0.963 21 D HN 0.646 nan 8.370 nan 0.000 0.450 22 E N 0.472 120.605 120.200 -0.112 0.000 2.047 22 E HA -0.119 4.235 4.350 0.006 0.000 0.191 22 E C 2.076 178.588 176.600 -0.148 0.000 0.987 22 E CA 0.734 57.058 56.400 -0.128 0.000 0.799 22 E CB 0.123 29.727 29.700 -0.159 0.000 0.752 22 E HN 0.004 nan 8.360 nan 0.000 0.449 23 V N 0.952 120.750 119.914 -0.194 0.000 2.427 23 V HA -0.163 3.961 4.120 0.006 0.000 0.248 23 V C 2.404 178.429 176.094 -0.115 0.000 1.051 23 V CA 1.793 63.979 62.300 -0.191 0.000 1.048 23 V CB -0.823 30.850 31.823 -0.251 0.000 0.666 23 V HN 0.516 nan 8.190 nan 0.000 0.456 24 G N 0.250 108.998 108.800 -0.086 0.000 2.433 24 G HA2 -0.169 3.795 3.960 0.006 0.000 0.216 24 G HA3 -0.169 3.795 3.960 0.006 0.000 0.216 24 G C 1.643 176.510 174.900 -0.055 0.000 1.186 24 G CA 0.949 46.017 45.100 -0.052 0.000 0.779 24 G HN 0.569 nan 8.290 nan 0.000 0.543 25 G N 0.102 108.869 108.800 -0.056 0.000 2.418 25 G HA2 -0.118 3.845 3.960 0.006 0.000 0.217 25 G HA3 -0.118 3.845 3.960 0.006 0.000 0.217 25 G C 1.617 176.485 174.900 -0.053 0.000 1.158 25 G CA 1.010 46.081 45.100 -0.049 0.000 0.771 25 G HN 0.451 nan 8.290 nan 0.000 0.545 26 E N 0.419 120.581 120.200 -0.064 0.000 2.077 26 E HA -0.092 4.261 4.350 0.006 0.000 0.193 26 E C 2.949 179.514 176.600 -0.058 0.000 0.989 26 E CA 0.894 57.259 56.400 -0.059 0.000 0.800 26 E CB -0.138 29.526 29.700 -0.060 0.000 0.746 26 E HN 0.379 nan 8.360 nan 0.000 0.452 27 A N 1.073 123.856 122.820 -0.061 0.000 1.873 27 A HA -0.161 4.163 4.320 0.006 0.000 0.215 27 A C 2.145 179.705 177.584 -0.039 0.000 1.186 27 A CA 0.997 53.002 52.037 -0.053 0.000 0.616 27 A CB -0.549 18.412 19.000 -0.065 0.000 0.823 27 A HN 0.231 nan 8.150 nan 0.000 0.442 28 L N 0.028 121.225 121.223 -0.042 0.000 2.093 28 L HA 0.023 4.366 4.340 0.006 0.000 0.208 28 L C 2.404 179.241 176.870 -0.055 0.000 1.085 28 L CA 2.141 56.957 54.840 -0.041 0.000 0.755 28 L CB -0.921 41.107 42.059 -0.051 0.000 0.904 28 L HN 0.313 nan 8.230 nan 0.000 0.435 29 G N -1.024 107.743 108.800 -0.055 0.000 2.402 29 G HA2 -0.242 3.722 3.960 0.006 0.000 0.216 29 G HA3 -0.242 3.722 3.960 0.006 0.000 0.216 29 G C 1.774 176.637 174.900 -0.062 0.000 1.162 29 G CA 0.647 45.714 45.100 -0.056 0.000 0.777 29 G HN 0.345 nan 8.290 nan 0.000 0.539 30 R N -0.658 119.804 120.500 -0.063 0.000 2.096 30 R HA 0.016 4.359 4.340 0.006 0.000 0.235 30 R C 2.466 178.720 176.300 -0.077 0.000 1.127 30 R CA 0.959 57.010 56.100 -0.082 0.000 0.968 30 R CB -0.472 29.780 30.300 -0.080 0.000 0.861 30 R HN 0.363 nan 8.270 nan 0.000 0.440 31 L N 0.765 121.974 121.223 -0.024 0.000 2.013 31 L HA -0.196 4.147 4.340 0.006 0.000 0.212 31 L C 1.781 178.640 176.870 -0.019 0.000 1.073 31 L CA 1.777 56.640 54.840 0.038 0.000 0.753 31 L CB -0.414 41.680 42.059 0.059 0.000 0.890 31 L HN 0.093 nan 8.230 nan 0.000 0.432 32 L N -1.455 119.743 121.223 -0.043 0.000 2.275 32 L HA -0.077 4.267 4.340 0.006 0.000 0.215 32 L C 2.250 179.065 176.870 -0.091 0.000 1.119 32 L CA 1.057 55.867 54.840 -0.051 0.000 0.790 32 L CB -0.687 41.345 42.059 -0.046 0.000 0.919 32 L HN 0.137 nan 8.230 nan 0.000 0.443 33 V N -2.282 117.562 119.914 -0.117 0.000 2.575 33 V HA -0.065 4.058 4.120 0.006 0.000 0.242 33 V C 2.185 178.145 176.094 -0.222 0.000 1.045 33 V CA 0.761 62.981 62.300 -0.135 0.000 1.065 33 V CB 0.305 32.062 31.823 -0.111 0.000 0.717 33 V HN 0.141 nan 8.190 nan 0.000 0.467 34 V N -1.181 118.531 119.914 -0.336 0.000 2.591 34 V HA -0.070 4.053 4.120 0.006 0.000 0.249 34 V C 0.648 176.220 176.094 -0.871 0.000 1.053 34 V CA 1.246 63.183 62.300 -0.605 0.000 1.068 34 V CB -0.505 30.845 31.823 -0.789 0.000 0.689 34 V HN 0.624 nan 8.190 nan 0.000 0.462 35 Y N -0.697 119.352 120.300 -0.418 0.000 2.748 35 Y HA 0.408 4.961 4.550 0.005 0.000 0.359 35 Y C -1.978 173.382 175.900 -0.900 0.000 1.030 35 Y CA -2.835 54.677 58.100 -0.981 0.000 1.169 35 Y CB 0.423 38.211 38.460 -1.119 0.000 1.127 35 Y HN 0.161 nan 8.280 nan 0.000 0.644 36 P HA -0.174 nan 4.420 nan 0.000 0.221 36 P C 1.207 178.506 177.300 -0.003 0.000 1.145 36 P CA 1.496 64.528 63.100 -0.113 0.000 0.795 36 P CB -0.075 31.635 31.700 0.017 0.000 0.775 37 W N 0.223 121.577 121.300 0.090 0.000 2.421 37 W HA -0.110 4.553 4.660 0.004 0.000 0.270 37 W C 1.512 178.066 176.519 0.059 0.000 1.233 37 W CA 1.469 58.843 57.345 0.048 0.000 1.226 37 W CB -2.554 26.928 29.460 0.036 0.000 1.121 37 W HN -0.055 nan 8.180 nan 0.000 0.579 38 T N -1.587 112.926 114.554 -0.068 0.000 3.051 38 T HA -0.161 4.192 4.350 0.006 0.000 0.269 38 T C 1.497 176.365 174.700 0.281 0.000 1.127 38 T CA 1.411 63.607 62.100 0.159 0.000 1.107 38 T CB -0.544 68.385 68.868 0.101 0.000 0.898 38 T HN 0.462 nan 8.240 nan 0.000 0.517 39 Q N 1.101 120.997 119.800 0.160 0.000 2.364 39 Q HA -0.097 4.246 4.340 0.006 0.000 0.209 39 Q C 2.537 178.584 176.000 0.077 0.000 0.977 39 Q CA 1.124 57.035 55.803 0.181 0.000 0.885 39 Q CB -0.313 28.480 28.738 0.092 0.000 0.941 39 Q HN 0.768 nan 8.270 nan 0.000 0.464 40 R N -0.145 120.306 120.500 -0.081 0.000 2.159 40 R HA -0.136 4.208 4.340 0.006 0.000 0.237 40 R C 1.168 177.212 176.300 -0.426 0.000 1.131 40 R CA 1.427 57.359 56.100 -0.279 0.000 0.982 40 R CB -0.499 29.539 30.300 -0.436 0.000 0.868 40 R HN 0.209 nan 8.270 nan 0.000 0.453 41 F N -0.058 119.716 119.950 -0.293 0.000 2.780 41 F HA 0.182 4.712 4.527 0.005 0.000 0.299 41 F C 0.444 175.682 175.800 -0.937 0.000 1.146 41 F CA 0.310 57.915 58.000 -0.658 0.000 1.428 41 F CB 0.317 38.743 39.000 -0.956 0.000 1.115 41 F HN -0.095 nan 8.300 nan 0.000 0.583 42 F N -0.636 119.206 119.950 -0.180 0.000 2.790 42 F HA 0.223 4.753 4.527 0.006 0.000 0.371 42 F C 1.283 176.895 175.800 -0.314 0.000 1.293 42 F CA -0.560 57.118 58.000 -0.537 0.000 1.205 42 F CB -0.272 38.228 39.000 -0.833 0.000 1.047 42 F HN -0.099 nan 8.300 nan 0.000 0.510 43 E N 0.289 120.459 120.200 -0.049 0.000 2.110 43 E HA -0.188 4.165 4.350 0.006 0.000 0.193 43 E C 2.158 178.807 176.600 0.083 0.000 0.988 43 E CA 1.740 58.150 56.400 0.016 0.000 0.804 43 E CB -0.105 29.590 29.700 -0.009 0.000 0.745 43 E HN 0.453 nan 8.360 nan 0.000 0.458 44 S N 0.274 116.039 115.700 0.108 0.000 2.507 44 S HA -0.048 4.426 4.470 0.006 0.000 0.235 44 S C 1.699 176.519 174.600 0.367 0.000 0.988 44 S CA 0.368 58.686 58.200 0.197 0.000 0.944 44 S CB -0.661 62.653 63.200 0.190 0.000 0.762 44 S HN 0.249 nan 8.310 nan 0.000 0.526 45 F N 2.191 122.201 119.950 0.100 0.000 2.407 45 F HA 0.277 4.806 4.527 0.003 0.000 0.299 45 F C 1.949 177.778 175.800 0.048 0.000 1.097 45 F CA 0.069 58.115 58.000 0.077 0.000 1.422 45 F CB -0.017 39.033 39.000 0.084 0.000 1.067 45 F HN 0.613 nan 8.300 nan 0.000 0.539 46 G N -0.001 108.938 108.800 0.231 0.000 2.255 46 G HA2 -0.173 3.791 3.960 0.006 0.000 0.216 46 G HA3 -0.173 3.791 3.960 0.006 0.000 0.216 46 G C -1.730 173.231 174.900 0.103 0.000 1.307 46 G CA -0.703 44.476 45.100 0.131 0.000 1.162 46 G HN -0.011 nan 8.290 nan 0.000 0.494 47 D N 0.997 121.441 120.400 0.073 0.000 2.295 47 D HA 0.515 5.158 4.640 0.006 0.000 0.248 47 D C 0.946 177.279 176.300 0.056 0.000 1.154 47 D CA -0.163 53.870 54.000 0.055 0.000 0.857 47 D CB 0.921 41.743 40.800 0.037 0.000 1.117 47 D HN 0.359 nan 8.370 nan 0.000 0.468 48 L N 2.977 124.231 121.223 0.052 0.000 3.168 48 L HA 0.056 4.399 4.340 0.006 0.000 0.277 48 L C 1.763 178.649 176.870 0.026 0.000 1.245 48 L CA -0.139 54.728 54.840 0.044 0.000 1.035 48 L CB 0.341 42.434 42.059 0.058 0.000 1.399 48 L HN 0.290 nan 8.230 nan 0.000 0.580 49 S N -1.864 113.849 115.700 0.022 0.000 2.527 49 S HA 0.011 4.484 4.470 0.006 0.000 0.222 49 S C 0.984 175.587 174.600 0.005 0.000 0.985 49 S CA 0.319 58.528 58.200 0.015 0.000 0.921 49 S CB -0.389 62.820 63.200 0.016 0.000 0.772 49 S HN 0.467 nan 8.310 nan 0.000 0.529 50 T N -2.542 112.013 114.554 0.002 0.000 2.906 50 T HA 0.578 4.931 4.350 0.006 0.000 0.295 50 T C -2.708 171.983 174.700 -0.014 0.000 1.061 50 T CA -1.958 60.138 62.100 -0.007 0.000 1.000 50 T CB 1.798 70.663 68.868 -0.005 0.000 1.103 50 T HN -0.262 nan 8.240 nan 0.000 0.486 51 P HA -0.117 nan 4.420 nan 0.000 0.214 51 P C 1.166 178.451 177.300 -0.025 0.000 1.163 51 P CA 1.216 64.296 63.100 -0.033 0.000 0.889 51 P CB 0.035 31.711 31.700 -0.039 0.000 0.790 52 D N -0.780 119.608 120.400 -0.020 0.000 2.123 52 D HA -0.145 4.498 4.640 0.006 0.000 0.196 52 D C 1.946 178.240 176.300 -0.011 0.000 0.992 52 D CA 1.610 55.601 54.000 -0.016 0.000 0.833 52 D CB -0.496 40.297 40.800 -0.013 0.000 0.954 52 D HN 0.099 nan 8.370 nan 0.000 0.455 53 A N 0.930 123.747 122.820 -0.005 0.000 1.902 53 A HA -0.129 4.195 4.320 0.006 0.000 0.217 53 A C 2.593 180.180 177.584 0.005 0.000 1.181 53 A CA 1.139 53.178 52.037 0.003 0.000 0.623 53 A CB -0.710 18.296 19.000 0.010 0.000 0.818 53 A HN 0.130 nan 8.150 nan 0.000 0.443 54 V N 0.145 120.059 119.914 -0.000 0.000 2.307 54 V HA -0.249 3.875 4.120 0.006 0.000 0.245 54 V C 2.589 178.677 176.094 -0.009 0.000 1.045 54 V CA 1.949 64.249 62.300 0.000 0.000 1.024 54 V CB -0.665 31.149 31.823 -0.015 0.000 0.651 54 V HN 0.523 nan 8.190 nan 0.000 0.449 55 M N 0.533 120.121 119.600 -0.020 0.000 2.374 55 M HA 0.026 4.509 4.480 0.006 0.000 0.264 55 M C 1.890 178.177 176.300 -0.022 0.000 1.067 55 M CA 1.598 56.883 55.300 -0.025 0.000 1.103 55 M CB -1.513 31.069 32.600 -0.029 0.000 1.402 55 M HN 0.414 nan 8.290 nan 0.000 0.444 56 G N 0.158 108.948 108.800 -0.016 0.000 3.393 56 G HA2 -0.014 3.949 3.960 0.006 0.000 0.255 56 G HA3 -0.014 3.949 3.960 0.006 0.000 0.255 56 G C 0.356 175.246 174.900 -0.017 0.000 1.097 56 G CA -0.352 44.738 45.100 -0.018 0.000 0.780 56 G HN 0.387 nan 8.290 nan 0.000 0.540 57 N N 1.179 119.872 118.700 -0.012 0.000 2.470 57 N HA 0.154 4.897 4.740 0.006 0.000 0.268 57 N C -1.685 173.798 175.510 -0.045 0.000 1.136 57 N CA -1.356 51.685 53.050 -0.014 0.000 0.961 57 N CB 2.400 40.900 38.487 0.021 0.000 1.067 57 N HN -0.141 nan 8.380 nan 0.000 0.468 58 P HA -0.016 nan 4.420 nan 0.000 0.219 58 P C 0.705 177.916 177.300 -0.149 0.000 1.150 58 P CA 1.249 64.298 63.100 -0.085 0.000 0.814 58 P CB 0.399 32.054 31.700 -0.075 0.000 0.787 59 K N -0.641 119.604 120.400 -0.258 0.000 2.155 59 K HA -0.019 4.304 4.320 0.006 0.000 0.203 59 K C 1.866 178.168 176.600 -0.497 0.000 1.052 59 K CA 0.843 56.774 56.287 -0.593 0.000 0.948 59 K CB -0.553 31.290 32.500 -1.096 0.000 0.728 59 K HN 0.001 nan 8.250 nan 0.000 0.448 60 V N 1.567 121.399 119.914 -0.136 0.000 2.358 60 V HA -0.232 3.891 4.120 0.006 0.000 0.246 60 V C 2.015 178.111 176.094 0.004 0.000 1.047 60 V CA 1.671 64.001 62.300 0.049 0.000 1.035 60 V CB -0.291 31.556 31.823 0.040 0.000 0.658 60 V HN 0.234 nan 8.190 nan 0.000 0.452 61 K N 0.235 120.613 120.400 -0.036 0.000 2.057 61 K HA -0.122 4.201 4.320 0.006 0.000 0.207 61 K C 2.278 178.868 176.600 -0.017 0.000 1.049 61 K CA 1.555 57.824 56.287 -0.031 0.000 0.931 61 K CB -0.473 32.002 32.500 -0.040 0.000 0.714 61 K HN 0.466 nan 8.250 nan 0.000 0.440 62 A N 0.380 123.182 122.820 -0.029 0.000 1.902 62 A HA -0.216 4.107 4.320 0.006 0.000 0.217 62 A C 1.950 179.583 177.584 0.082 0.000 1.181 62 A CA 1.835 53.874 52.037 0.003 0.000 0.623 62 A CB -0.690 18.289 19.000 -0.035 0.000 0.818 62 A HN 0.368 nan 8.150 nan 0.000 0.443 63 H N -0.357 118.722 119.070 0.015 0.000 2.428 63 H HA 0.063 4.623 4.556 0.008 0.000 0.296 63 H C 2.122 177.511 175.328 0.102 0.000 1.062 63 H CA 1.305 57.424 56.048 0.118 0.000 1.350 63 H CB -0.537 29.391 29.762 0.277 0.000 1.403 63 H HN 0.332 nan 8.280 nan 0.000 0.533 64 G N 0.367 109.162 108.800 -0.009 0.000 2.432 64 G HA2 -0.233 3.730 3.960 0.006 0.000 0.219 64 G HA3 -0.233 3.730 3.960 0.006 0.000 0.219 64 G C 1.506 176.384 174.900 -0.037 0.000 1.135 64 G CA 0.723 45.789 45.100 -0.056 0.000 0.767 64 G HN 0.424 nan 8.290 nan 0.000 0.550 65 K N 0.218 120.613 120.400 -0.009 0.000 2.062 65 K HA 0.070 4.393 4.320 0.006 0.000 0.205 65 K C 2.347 178.968 176.600 0.036 0.000 1.051 65 K CA 0.863 57.159 56.287 0.014 0.000 0.941 65 K CB -0.100 32.411 32.500 0.018 0.000 0.719 65 K HN 0.158 nan 8.250 nan 0.000 0.440 66 K N 1.233 121.650 120.400 0.028 0.000 2.026 66 K HA -0.132 4.191 4.320 0.006 0.000 0.208 66 K C 2.104 178.730 176.600 0.042 0.000 1.048 66 K CA 1.243 57.563 56.287 0.055 0.000 0.929 66 K CB -0.054 32.507 32.500 0.102 0.000 0.713 66 K HN -0.074 nan 8.250 nan 0.000 0.439 67 V N 1.262 121.137 119.914 -0.064 0.000 2.261 67 V HA -0.253 3.871 4.120 0.006 0.000 0.246 67 V C 2.242 178.402 176.094 0.110 0.000 1.047 67 V CA 1.516 63.810 62.300 -0.011 0.000 1.015 67 V CB -0.317 31.441 31.823 -0.107 0.000 0.642 67 V HN 0.304 nan 8.190 nan 0.000 0.446 68 L N 0.681 121.965 121.223 0.101 0.000 2.291 68 L HA 0.053 4.396 4.340 0.006 0.000 0.214 68 L C 2.314 179.386 176.870 0.338 0.000 1.120 68 L CA 1.850 56.820 54.840 0.216 0.000 0.799 68 L CB -1.075 41.074 42.059 0.150 0.000 0.925 68 L HN 0.322 nan 8.230 nan 0.000 0.446 69 G N -1.337 107.602 108.800 0.232 0.000 2.402 69 G HA2 -0.228 3.735 3.960 0.006 0.000 0.216 69 G HA3 -0.228 3.735 3.960 0.006 0.000 0.216 69 G C 1.658 176.704 174.900 0.243 0.000 1.162 69 G CA 0.666 45.903 45.100 0.229 0.000 0.777 69 G HN 0.497 nan 8.290 nan 0.000 0.539 70 A N 0.364 123.327 122.820 0.238 0.000 1.933 70 A HA 0.077 4.401 4.320 0.006 0.000 0.218 70 A C 2.158 179.956 177.584 0.356 0.000 1.175 70 A CA 1.482 53.676 52.037 0.261 0.000 0.628 70 A CB -0.547 18.622 19.000 0.281 0.000 0.814 70 A HN 0.405 nan 8.150 nan 0.000 0.444 71 F N 0.629 120.708 119.950 0.215 0.000 2.134 71 F HA -0.151 4.379 4.527 0.005 0.000 0.299 71 F C 2.677 178.539 175.800 0.103 0.000 1.097 71 F CA 1.754 59.856 58.000 0.169 0.000 1.264 71 F CB -0.294 38.759 39.000 0.089 0.000 1.001 71 F HN 0.230 nan 8.300 nan 0.000 0.479 72 S N 0.066 115.988 115.700 0.370 0.000 2.359 72 S HA -0.227 4.247 4.470 0.006 0.000 0.224 72 S C 1.775 176.413 174.600 0.062 0.000 1.035 72 S CA 1.870 60.237 58.200 0.278 0.000 1.018 72 S CB -0.573 62.962 63.200 0.559 0.000 0.876 72 S HN 0.473 nan 8.310 nan 0.000 0.448 73 D N 0.551 121.008 120.400 0.094 0.000 2.144 73 D HA -0.025 4.618 4.640 0.006 0.000 0.199 73 D C 2.028 178.333 176.300 0.009 0.000 0.984 73 D CA 1.184 55.214 54.000 0.051 0.000 0.834 73 D CB -0.937 39.878 40.800 0.025 0.000 0.955 73 D HN 0.531 nan 8.370 nan 0.000 0.465 74 G N 0.567 109.320 108.800 -0.078 0.000 2.448 74 G HA2 -0.182 3.781 3.960 0.006 0.000 0.219 74 G HA3 -0.182 3.781 3.960 0.006 0.000 0.219 74 G C 1.686 176.480 174.900 -0.178 0.000 1.127 74 G CA 0.094 45.122 45.100 -0.119 0.000 0.766 74 G HN 0.277 nan 8.290 nan 0.000 0.552 75 L N 0.436 121.469 121.223 -0.317 0.000 2.353 75 L HA -0.013 4.330 4.340 0.006 0.000 0.220 75 L C 3.001 179.717 176.870 -0.257 0.000 1.133 75 L CA 0.727 55.346 54.840 -0.368 0.000 0.798 75 L CB -0.126 41.631 42.059 -0.503 0.000 0.922 75 L HN 0.324 nan 8.230 nan 0.000 0.445 76 A N -1.747 120.937 122.820 -0.226 0.000 2.238 76 A HA -0.002 4.322 4.320 0.006 0.000 0.210 76 A C 0.519 177.697 177.584 -0.677 0.000 1.179 76 A CA 0.315 52.131 52.037 -0.369 0.000 0.827 76 A CB -0.402 18.398 19.000 -0.334 0.000 0.856 76 A HN 0.491 nan 8.150 nan 0.000 0.488 77 H N -1.126 117.849 119.070 -0.159 0.000 2.779 77 H HA 0.350 4.909 4.556 0.006 0.000 0.230 77 H C 0.787 176.031 175.328 -0.141 0.000 1.365 77 H CA -0.357 55.603 56.048 -0.147 0.000 1.086 77 H CB 0.128 29.784 29.762 -0.177 0.000 2.038 77 H HN 0.218 nan 8.280 nan 0.000 0.558 78 L N -0.011 121.155 121.223 -0.094 0.000 2.261 78 L HA -0.156 4.187 4.340 0.006 0.000 0.216 78 L C 1.043 177.875 176.870 -0.064 0.000 1.114 78 L CA 1.212 55.992 54.840 -0.099 0.000 0.777 78 L CB 0.086 42.056 42.059 -0.148 0.000 0.910 78 L HN 0.471 nan 8.230 nan 0.000 0.440 79 D N -0.686 119.686 120.400 -0.047 0.000 2.340 79 D HA -0.028 4.615 4.640 0.006 0.000 0.220 79 D C 0.458 176.747 176.300 -0.019 0.000 1.039 79 D CA 0.538 54.520 54.000 -0.031 0.000 0.866 79 D CB 0.126 40.909 40.800 -0.029 0.000 0.913 79 D HN 0.184 nan 8.370 nan 0.000 0.523 80 N N 0.481 119.174 118.700 -0.011 0.000 2.666 80 N HA 0.092 4.836 4.740 0.006 0.000 0.253 80 N C 0.737 176.222 175.510 -0.042 0.000 1.621 80 N CA -0.063 52.971 53.050 -0.027 0.000 0.785 80 N CB 0.013 38.484 38.487 -0.026 0.000 1.332 80 N HN -0.122 nan 8.380 nan 0.000 0.514 81 L N 0.317 121.532 121.223 -0.015 0.000 2.056 81 L HA -0.060 4.283 4.340 0.006 0.000 0.207 81 L C 2.112 179.029 176.870 0.077 0.000 1.078 81 L CA 1.052 55.927 54.840 0.059 0.000 0.749 81 L CB -0.114 41.996 42.059 0.085 0.000 0.901 81 L HN 0.337 nan 8.230 nan 0.000 0.433 82 K N -0.021 120.372 120.400 -0.012 0.000 2.044 82 K HA -0.178 4.145 4.320 0.006 0.000 0.210 82 K C 2.089 178.683 176.600 -0.010 0.000 1.049 82 K CA 1.549 57.807 56.287 -0.047 0.000 0.927 82 K CB -0.514 31.861 32.500 -0.209 0.000 0.713 82 K HN 0.423 nan 8.250 nan 0.000 0.443 83 G N 0.152 108.921 108.800 -0.052 0.000 2.404 83 G HA2 -0.222 3.742 3.960 0.006 0.000 0.215 83 G HA3 -0.222 3.742 3.960 0.006 0.000 0.215 83 G C 1.474 176.298 174.900 -0.128 0.000 1.174 83 G CA 1.257 46.317 45.100 -0.067 0.000 0.780 83 G HN 0.233 nan 8.290 nan 0.000 0.537 84 T N 0.712 115.129 114.554 -0.229 0.000 2.746 84 T HA -0.065 4.288 4.350 0.006 0.000 0.267 84 T C 1.672 176.080 174.700 -0.486 0.000 1.039 84 T CA 0.913 62.737 62.100 -0.460 0.000 1.142 84 T CB -0.284 68.189 68.868 -0.659 0.000 0.866 84 T HN 0.287 nan 8.240 nan 0.000 0.444 85 F N 0.418 120.316 119.950 -0.088 0.000 2.693 85 F HA 0.472 5.002 4.527 0.005 0.000 0.303 85 F C 2.079 177.867 175.800 -0.020 0.000 1.097 85 F CA -0.490 57.470 58.000 -0.068 0.000 1.330 85 F CB -0.126 38.811 39.000 -0.105 0.000 1.067 85 F HN 0.082 nan 8.300 nan 0.000 0.565 86 A N -0.008 122.879 122.820 0.113 0.000 1.908 86 A HA -0.176 4.147 4.320 0.006 0.000 0.218 86 A C 2.282 179.930 177.584 0.105 0.000 1.181 86 A CA 2.431 54.540 52.037 0.121 0.000 0.627 86 A CB -1.033 18.018 19.000 0.086 0.000 0.818 86 A HN 0.279 nan 8.150 nan 0.000 0.445 87 T N 0.229 114.826 114.554 0.072 0.000 2.777 87 T HA -0.017 4.336 4.350 0.006 0.000 0.266 87 T C 1.796 176.563 174.700 0.112 0.000 1.040 87 T CA 1.280 63.421 62.100 0.068 0.000 1.141 87 T CB -0.331 68.559 68.868 0.036 0.000 0.868 87 T HN 0.358 nan 8.240 nan 0.000 0.444 88 L N 0.760 122.079 121.223 0.161 0.000 2.083 88 L HA -0.106 4.237 4.340 0.006 0.000 0.209 88 L C 2.851 179.895 176.870 0.290 0.000 1.083 88 L CA 0.991 55.983 54.840 0.254 0.000 0.752 88 L CB -0.592 41.645 42.059 0.297 0.000 0.899 88 L HN 0.287 nan 8.230 nan 0.000 0.433 89 S N -0.061 115.755 115.700 0.194 0.000 2.359 89 S HA -0.233 4.241 4.470 0.006 0.000 0.224 89 S C 1.821 176.498 174.600 0.128 0.000 1.035 89 S CA 1.732 60.050 58.200 0.197 0.000 1.018 89 S CB -0.111 63.212 63.200 0.204 0.000 0.876 89 S HN 0.468 nan 8.310 nan 0.000 0.448 90 E N 0.326 120.576 120.200 0.085 0.000 2.077 90 E HA -0.144 4.210 4.350 0.006 0.000 0.193 90 E C 2.137 178.722 176.600 -0.024 0.000 0.989 90 E CA 1.245 57.654 56.400 0.014 0.000 0.800 90 E CB -0.324 29.401 29.700 0.041 0.000 0.746 90 E HN 0.434 nan 8.360 nan 0.000 0.452 91 L N 0.733 121.973 121.223 0.028 0.000 2.012 91 L HA -0.212 4.131 4.340 0.006 0.000 0.210 91 L C 2.061 178.871 176.870 -0.101 0.000 1.073 91 L CA 2.014 56.832 54.840 -0.036 0.000 0.748 91 L CB -0.351 41.702 42.059 -0.011 0.000 0.891 91 L HN 0.082 nan 8.230 nan 0.000 0.431 92 H N -2.177 116.882 119.070 -0.017 0.000 2.423 92 H HA -0.168 4.392 4.556 0.007 0.000 0.297 92 H C 2.378 177.637 175.328 -0.115 0.000 1.075 92 H CA 1.761 57.840 56.048 0.051 0.000 1.342 92 H CB -0.485 29.477 29.762 0.333 0.000 1.395 92 H HN 0.575 nan 8.280 nan 0.000 0.530 93 C N 0.282 119.350 119.300 -0.386 0.000 2.489 93 C HA -0.087 4.376 4.460 0.006 0.000 0.279 93 C C 2.184 176.963 174.990 -0.351 0.000 1.266 93 C CA 1.143 59.706 59.018 -0.758 0.000 1.707 93 C CB -0.416 26.535 27.740 -1.314 0.000 2.059 93 C HN 0.533 nan 8.230 nan 0.000 0.481 94 D N 0.110 120.345 120.400 -0.275 0.000 2.216 94 D HA 0.002 4.646 4.640 0.006 0.000 0.208 94 D C 2.237 178.349 176.300 -0.313 0.000 0.960 94 D CA 0.966 54.861 54.000 -0.175 0.000 0.861 94 D CB -0.204 40.566 40.800 -0.049 0.000 0.985 94 D HN 0.458 nan 8.370 nan 0.000 0.493 95 K N 0.131 120.324 120.400 -0.345 0.000 2.214 95 K HA 0.228 4.551 4.320 0.006 0.000 0.201 95 K C 2.159 178.444 176.600 -0.525 0.000 1.049 95 K CA 0.226 56.294 56.287 -0.364 0.000 0.978 95 K CB -0.065 32.322 32.500 -0.189 0.000 0.842 95 K HN 0.164 nan 8.250 nan 0.000 0.474 96 L N 0.370 121.333 121.223 -0.433 0.000 2.513 96 L HA 0.129 4.473 4.340 0.006 0.000 0.222 96 L C -0.282 176.517 176.870 -0.119 0.000 1.096 96 L CA 0.016 54.693 54.840 -0.271 0.000 0.857 96 L CB -0.463 41.436 42.059 -0.266 0.000 1.026 96 L HN 0.316 nan 8.230 nan 0.000 0.469 97 H N -0.632 118.461 119.070 0.039 0.000 2.692 97 H HA -0.107 4.451 4.556 0.004 0.000 0.316 97 H C -0.252 175.196 175.328 0.200 0.000 1.176 97 H CA 0.123 56.234 56.048 0.106 0.000 1.142 97 H CB -2.124 27.695 29.762 0.096 0.000 1.475 97 H HN 0.065 nan 8.280 nan 0.000 0.423 98 V N 1.423 121.438 119.914 0.168 0.000 2.432 98 V HA 0.032 4.155 4.120 0.006 0.000 0.275 98 V C 1.124 177.244 176.094 0.043 0.000 1.043 98 V CA -0.501 61.749 62.300 -0.082 0.000 0.925 98 V CB 1.862 33.526 31.823 -0.265 0.000 0.985 98 V HN 0.317 nan 8.190 nan 0.000 0.466 99 D N 7.355 127.778 120.400 0.039 0.000 2.450 99 D HA 0.068 4.712 4.640 0.006 0.000 0.247 99 D C -1.567 174.473 176.300 -0.432 0.000 1.162 99 D CA -1.402 52.545 54.000 -0.088 0.000 0.879 99 D CB 1.994 42.797 40.800 0.005 0.000 1.163 99 D HN 0.247 nan 8.370 nan 0.000 0.472 100 P HA -0.133 nan 4.420 nan 0.000 0.223 100 P C 0.953 177.968 177.300 -0.474 0.000 1.144 100 P CA 0.747 63.410 63.100 -0.729 0.000 0.783 100 P CB 0.313 31.729 31.700 -0.474 0.000 0.771 101 E N 0.359 120.385 120.200 -0.290 0.000 2.160 101 E HA -0.205 4.148 4.350 0.006 0.000 0.195 101 E C 1.779 178.268 176.600 -0.186 0.000 0.991 101 E CA 1.322 57.624 56.400 -0.162 0.000 0.810 101 E CB -0.964 28.689 29.700 -0.079 0.000 0.742 101 E HN 0.137 nan 8.360 nan 0.000 0.466 102 N N -0.310 118.211 118.700 -0.297 0.000 2.149 102 N HA -0.161 4.583 4.740 0.006 0.000 0.188 102 N C 1.446 176.852 175.510 -0.175 0.000 1.019 102 N CA 1.249 54.153 53.050 -0.243 0.000 0.857 102 N CB -0.352 37.962 38.487 -0.288 0.000 0.997 102 N HN 0.251 nan 8.380 nan 0.000 0.426 103 F N 1.586 121.492 119.950 -0.074 0.000 2.171 103 F HA -0.020 4.510 4.527 0.005 0.000 0.300 103 F C 2.421 178.182 175.800 -0.064 0.000 1.090 103 F CA 0.641 58.589 58.000 -0.086 0.000 1.293 103 F CB -0.687 38.237 39.000 -0.127 0.000 1.013 103 F HN -0.033 nan 8.300 nan 0.000 0.486 104 R N 0.181 120.735 120.500 0.090 0.000 2.075 104 R HA -0.077 4.266 4.340 0.006 0.000 0.232 104 R C 2.239 178.540 176.300 0.001 0.000 1.126 104 R CA 1.207 57.332 56.100 0.041 0.000 0.963 104 R CB -0.728 29.577 30.300 0.008 0.000 0.858 104 R HN 0.295 nan 8.270 nan 0.000 0.435 105 L N 0.453 121.636 121.223 -0.066 0.000 2.093 105 L HA -0.172 4.172 4.340 0.006 0.000 0.208 105 L C 2.375 179.227 176.870 -0.031 0.000 1.085 105 L CA 0.615 55.369 54.840 -0.144 0.000 0.755 105 L CB -0.394 41.443 42.059 -0.369 0.000 0.904 105 L HN 0.175 nan 8.230 nan 0.000 0.435 106 L N 0.276 121.505 121.223 0.011 0.000 2.083 106 L HA -0.079 4.265 4.340 0.006 0.000 0.209 106 L C 2.353 179.239 176.870 0.026 0.000 1.083 106 L CA 2.042 56.905 54.840 0.039 0.000 0.752 106 L CB -1.057 41.041 42.059 0.064 0.000 0.899 106 L HN 0.138 nan 8.230 nan 0.000 0.433 107 G N -0.757 108.068 108.800 0.043 0.000 2.440 107 G HA2 -0.314 3.650 3.960 0.006 0.000 0.218 107 G HA3 -0.314 3.650 3.960 0.006 0.000 0.218 107 G C 1.447 176.385 174.900 0.064 0.000 1.154 107 G CA 0.858 45.989 45.100 0.052 0.000 0.767 107 G HN 0.449 nan 8.290 nan 0.000 0.552 108 N N 0.196 118.936 118.700 0.067 0.000 2.270 108 N HA -0.060 4.684 4.740 0.006 0.000 0.181 108 N C 2.297 177.855 175.510 0.081 0.000 1.016 108 N CA 0.750 53.851 53.050 0.086 0.000 0.870 108 N CB -0.300 38.239 38.487 0.087 0.000 0.979 108 N HN 0.189 nan 8.380 nan 0.000 0.431 109 V N 1.277 121.237 119.914 0.077 0.000 2.358 109 V HA -0.156 3.967 4.120 0.006 0.000 0.246 109 V C 2.304 178.401 176.094 0.005 0.000 1.047 109 V CA 0.929 63.263 62.300 0.057 0.000 1.035 109 V CB -0.433 31.433 31.823 0.071 0.000 0.658 109 V HN 0.193 nan 8.190 nan 0.000 0.452 110 L N -0.004 121.213 121.223 -0.009 0.000 2.046 110 L HA -0.100 4.243 4.340 0.006 0.000 0.208 110 L C 2.375 179.216 176.870 -0.049 0.000 1.077 110 L CA 1.830 56.640 54.840 -0.049 0.000 0.747 110 L CB -0.607 41.395 42.059 -0.095 0.000 0.896 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -0.953 118.971 119.914 0.016 0.000 2.282 111 V HA -0.391 3.733 4.120 0.006 0.000 0.249 111 V C 2.642 178.685 176.094 -0.084 0.000 1.057 111 V CA 2.055 64.379 62.300 0.040 0.000 1.032 111 V CB -0.956 30.985 31.823 0.196 0.000 0.645 111 V HN 0.651 nan 8.190 nan 0.000 0.447 112 C N -0.793 118.492 119.300 -0.026 0.000 2.432 112 C HA -0.064 4.399 4.460 0.006 0.000 0.280 112 C C 2.707 177.645 174.990 -0.086 0.000 1.353 112 C CA 0.628 59.620 59.018 -0.044 0.000 1.766 112 C CB -0.857 26.871 27.740 -0.020 0.000 1.924 112 C HN 0.461 nan 8.230 nan 0.000 0.509 113 V N 0.844 120.702 119.914 -0.093 0.000 2.453 113 V HA -0.153 3.970 4.120 0.006 0.000 0.247 113 V C 2.302 178.330 176.094 -0.110 0.000 1.048 113 V CA 1.585 63.848 62.300 -0.061 0.000 1.049 113 V CB -0.533 31.247 31.823 -0.071 0.000 0.672 113 V HN 0.539 nan 8.190 nan 0.000 0.457 114 L N 0.300 121.367 121.223 -0.260 0.000 2.046 114 L HA -0.132 4.211 4.340 0.006 0.000 0.208 114 L C 2.771 179.319 176.870 -0.535 0.000 1.077 114 L CA 1.608 56.226 54.840 -0.371 0.000 0.747 114 L CB -0.874 40.791 42.059 -0.656 0.000 0.896 114 L HN 0.348 nan 8.230 nan 0.000 0.432 115 A N -0.979 121.372 122.820 -0.782 0.000 1.902 115 A HA -0.279 4.045 4.320 0.006 0.000 0.217 115 A C 2.261 179.823 177.584 -0.036 0.000 1.181 115 A CA 1.732 53.552 52.037 -0.361 0.000 0.623 115 A CB -0.990 17.970 19.000 -0.067 0.000 0.818 115 A HN 0.536 nan 8.150 nan 0.000 0.443 116 H N -2.052 116.937 119.070 -0.135 0.000 2.321 116 H HA -0.226 4.334 4.556 0.005 0.000 0.300 116 H C 2.185 177.442 175.328 -0.118 0.000 1.087 116 H CA 2.071 58.064 56.048 -0.092 0.000 1.319 116 H CB -0.100 29.611 29.762 -0.084 0.000 1.379 116 H HN 0.715 nan 8.280 nan 0.000 0.501 117 H N -0.635 118.246 119.070 -0.315 0.000 2.395 117 H HA -0.067 4.493 4.556 0.006 0.000 0.299 117 H C 1.475 176.441 175.328 -0.603 0.000 1.070 117 H CA 1.857 57.575 56.048 -0.550 0.000 1.356 117 H CB -0.174 29.210 29.762 -0.630 0.000 1.401 117 H HN 0.262 nan 8.280 nan 0.000 0.524 118 F N -0.200 119.661 119.950 -0.148 0.000 2.749 118 F HA 0.210 4.740 4.527 0.005 0.000 0.300 118 F C 1.954 177.725 175.800 -0.049 0.000 1.103 118 F CA 0.304 58.245 58.000 -0.098 0.000 1.342 118 F CB 0.225 39.248 39.000 0.037 0.000 1.098 118 F HN 0.463 nan 8.300 nan 0.000 0.586 119 G N 1.965 110.807 108.800 0.071 0.000 2.611 119 G HA2 -0.479 3.485 3.960 0.006 0.000 0.301 119 G HA3 -0.479 3.485 3.960 0.006 0.000 0.301 119 G C 1.164 176.157 174.900 0.155 0.000 1.233 119 G CA 0.744 45.889 45.100 0.076 0.000 0.993 119 G HN 0.471 nan 8.290 nan 0.000 0.553 120 K N 0.767 121.232 120.400 0.108 0.000 2.360 120 K HA 0.085 4.408 4.320 0.006 0.000 0.201 120 K C 2.022 178.693 176.600 0.120 0.000 1.046 120 K CA 2.048 58.397 56.287 0.103 0.000 0.945 120 K CB -0.034 32.503 32.500 0.062 0.000 0.750 120 K HN 0.589 nan 8.250 nan 0.000 0.464 121 E N 0.249 120.541 120.200 0.153 0.000 2.274 121 E HA -0.107 4.246 4.350 0.006 0.000 0.194 121 E C -0.390 176.316 176.600 0.175 0.000 0.996 121 E CA 0.123 56.608 56.400 0.141 0.000 0.840 121 E CB 0.064 29.857 29.700 0.155 0.000 0.772 121 E HN 0.379 nan 8.360 nan 0.000 0.491 122 F N 2.734 122.731 119.950 0.078 0.000 2.661 122 F HA 0.072 4.602 4.527 0.006 0.000 0.356 122 F C 0.177 176.013 175.800 0.061 0.000 1.244 122 F CA -0.256 57.784 58.000 0.066 0.000 1.290 122 F CB -0.426 38.637 39.000 0.105 0.000 1.677 122 F HN -0.197 nan 8.300 nan 0.000 0.649 123 T N 1.973 116.475 114.554 -0.087 0.000 2.860 123 T HA 0.193 4.547 4.350 0.006 0.000 0.299 123 T C -1.534 173.055 174.700 -0.184 0.000 1.045 123 T CA -1.455 60.593 62.100 -0.087 0.000 1.071 123 T CB 1.145 69.982 68.868 -0.052 0.000 0.985 123 T HN 0.172 nan 8.240 nan 0.000 0.537 124 P HA -0.079 nan 4.420 nan 0.000 0.216 124 P C -1.450 175.785 177.300 -0.108 0.000 1.157 124 P CA 1.465 64.512 63.100 -0.088 0.000 0.880 124 P CB -1.111 30.570 31.700 -0.032 0.000 0.791 125 P HA -0.093 nan 4.420 nan 0.000 0.218 125 P C 1.547 178.786 177.300 -0.101 0.000 1.149 125 P CA 1.027 64.083 63.100 -0.072 0.000 0.817 125 P CB -0.371 31.299 31.700 -0.049 0.000 0.785 126 V N -0.182 119.634 119.914 -0.164 0.000 2.379 126 V HA -0.244 3.879 4.120 0.006 0.000 0.245 126 V C 2.709 178.654 176.094 -0.248 0.000 1.044 126 V CA 1.756 63.957 62.300 -0.165 0.000 1.036 126 V CB -1.213 30.500 31.823 -0.184 0.000 0.664 126 V HN 0.165 nan 8.190 nan 0.000 0.453 127 Q N 0.284 119.732 119.800 -0.586 0.000 2.077 127 Q HA -0.277 4.066 4.340 0.006 0.000 0.206 127 Q C 2.220 178.193 176.000 -0.045 0.000 0.989 127 Q CA 2.413 57.951 55.803 -0.443 0.000 0.853 127 Q CB -0.324 28.218 28.738 -0.326 0.000 0.907 127 Q HN 0.621 nan 8.270 nan 0.000 0.418 128 A N 0.513 123.301 122.820 -0.053 0.000 1.933 128 A HA -0.109 4.215 4.320 0.006 0.000 0.218 128 A C 2.243 179.836 177.584 0.015 0.000 1.175 128 A CA 1.700 53.737 52.037 -0.000 0.000 0.628 128 A CB -0.881 18.111 19.000 -0.014 0.000 0.814 128 A HN 0.588 nan 8.150 nan 0.000 0.444 129 A N -1.731 121.086 122.820 -0.005 0.000 1.898 129 A HA -0.023 4.301 4.320 0.006 0.000 0.216 129 A C 2.071 179.623 177.584 -0.054 0.000 1.181 129 A CA 1.396 53.402 52.037 -0.052 0.000 0.620 129 A CB -0.704 18.237 19.000 -0.099 0.000 0.819 129 A HN 0.562 nan 8.150 nan 0.000 0.442 130 Y N 0.217 120.540 120.300 0.039 0.000 2.314 130 Y HA -0.164 4.389 4.550 0.005 0.000 0.293 130 Y C 2.794 178.765 175.900 0.119 0.000 1.129 130 Y CA 1.598 59.773 58.100 0.124 0.000 1.201 130 Y CB 0.004 38.623 38.460 0.266 0.000 0.999 130 Y HN 0.315 nan 8.280 nan 0.000 0.541 131 Q N 0.459 120.392 119.800 0.222 0.000 2.124 131 Q HA -0.199 4.144 4.340 0.006 0.000 0.202 131 Q C 1.937 177.994 176.000 0.095 0.000 0.977 131 Q CA 1.382 57.278 55.803 0.155 0.000 0.850 131 Q CB -0.241 28.567 28.738 0.117 0.000 0.901 131 Q HN 0.523 nan 8.270 nan 0.000 0.429 132 K N -0.064 120.367 120.400 0.051 0.000 2.097 132 K HA -0.052 4.271 4.320 0.006 0.000 0.205 132 K C 2.205 178.804 176.600 -0.002 0.000 1.050 132 K CA 0.907 57.203 56.287 0.015 0.000 0.938 132 K CB 0.063 32.554 32.500 -0.015 0.000 0.718 132 K HN -0.023 nan 8.250 nan 0.000 0.442 133 V N 1.411 121.316 119.914 -0.016 0.000 2.307 133 V HA -0.216 3.907 4.120 0.006 0.000 0.245 133 V C 2.382 178.506 176.094 0.050 0.000 1.045 133 V CA 1.852 64.125 62.300 -0.045 0.000 1.024 133 V CB -0.403 31.341 31.823 -0.132 0.000 0.651 133 V HN 0.239 nan 8.190 nan 0.000 0.449 134 V N -0.606 119.404 119.914 0.160 0.000 2.427 134 V HA -0.121 4.002 4.120 0.006 0.000 0.248 134 V C 2.453 178.603 176.094 0.093 0.000 1.051 134 V CA 1.895 64.312 62.300 0.194 0.000 1.048 134 V CB -1.301 30.650 31.823 0.214 0.000 0.666 134 V HN 0.373 nan 8.190 nan 0.000 0.456 135 A N 1.385 124.245 122.820 0.065 0.000 1.902 135 A HA 0.063 4.386 4.320 0.006 0.000 0.217 135 A C 2.408 179.996 177.584 0.006 0.000 1.181 135 A CA 1.961 54.021 52.037 0.037 0.000 0.623 135 A CB -1.521 17.501 19.000 0.036 0.000 0.818 135 A HN 0.721 nan 8.150 nan 0.000 0.443 136 G N -0.671 108.123 108.800 -0.010 0.000 2.422 136 G HA2 -0.087 3.877 3.960 0.006 0.000 0.218 136 G HA3 -0.087 3.877 3.960 0.006 0.000 0.218 136 G C 1.499 176.355 174.900 -0.073 0.000 1.146 136 G CA 1.191 46.270 45.100 -0.035 0.000 0.769 136 G HN 0.307 nan 8.290 nan 0.000 0.547 137 V N 1.472 121.322 119.914 -0.107 0.000 2.358 137 V HA -0.111 4.012 4.120 0.006 0.000 0.246 137 V C 3.320 179.235 176.094 -0.298 0.000 1.047 137 V CA 1.988 64.134 62.300 -0.256 0.000 1.035 137 V CB -0.763 30.917 31.823 -0.238 0.000 0.658 137 V HN 0.467 nan 8.190 nan 0.000 0.452 138 A N 0.417 123.154 122.820 -0.139 0.000 1.902 138 A HA -0.275 4.048 4.320 0.006 0.000 0.217 138 A C 2.008 179.555 177.584 -0.063 0.000 1.181 138 A CA 2.347 54.333 52.037 -0.085 0.000 0.623 138 A CB -0.854 18.182 19.000 0.060 0.000 0.818 138 A HN 0.712 nan 8.150 nan 0.000 0.443 139 N N 0.106 118.784 118.700 -0.037 0.000 2.188 139 N HA -0.013 4.731 4.740 0.006 0.000 0.184 139 N C 1.910 177.422 175.510 0.003 0.000 1.018 139 N CA 0.982 54.033 53.050 0.002 0.000 0.858 139 N CB -0.251 38.242 38.487 0.010 0.000 0.989 139 N HN 0.495 nan 8.380 nan 0.000 0.426 140 A N 1.187 123.973 122.820 -0.057 0.000 1.902 140 A HA -0.065 4.259 4.320 0.006 0.000 0.217 140 A C 2.089 179.662 177.584 -0.020 0.000 1.181 140 A CA 1.000 53.024 52.037 -0.022 0.000 0.623 140 A CB -0.669 18.341 19.000 0.017 0.000 0.818 140 A HN 0.194 nan 8.150 nan 0.000 0.443 141 L N -1.080 119.992 121.223 -0.252 0.000 2.275 141 L HA -0.113 4.230 4.340 0.006 0.000 0.215 141 L C 2.718 179.597 176.870 0.015 0.000 1.119 141 L CA 0.797 55.418 54.840 -0.365 0.000 0.790 141 L CB -0.228 41.119 42.059 -1.187 0.000 0.919 141 L HN 0.451 nan 8.230 nan 0.000 0.443 142 A N -2.046 120.825 122.820 0.084 0.000 2.195 142 A HA -0.127 4.197 4.320 0.006 0.000 0.210 142 A C 2.090 179.838 177.584 0.272 0.000 1.165 142 A CA 0.205 52.326 52.037 0.140 0.000 0.806 142 A CB -0.645 18.369 19.000 0.024 0.000 0.847 142 A HN 0.425 nan 8.150 nan 0.000 0.482 143 H N 0.202 119.363 119.070 0.152 0.000 2.389 143 H HA -0.003 4.556 4.556 0.006 0.000 0.299 143 H C 0.640 176.078 175.328 0.184 0.000 1.081 143 H CA 1.237 57.367 56.048 0.136 0.000 1.345 143 H CB 0.261 30.077 29.762 0.090 0.000 1.393 143 H HN 0.158 nan 8.280 nan 0.000 0.520 144 K N 0.673 121.182 120.400 0.181 0.000 2.417 144 K HA 0.018 4.341 4.320 0.006 0.000 0.196 144 K C -0.450 176.253 176.600 0.172 0.000 1.023 144 K CA -0.168 56.181 56.287 0.104 0.000 1.122 144 K CB -0.531 32.046 32.500 0.128 0.000 0.850 144 K HN 0.319 nan 8.250 nan 0.000 0.521 145 Y N 1.399 121.735 120.300 0.059 0.000 2.497 145 Y HA -0.020 4.534 4.550 0.006 0.000 0.334 145 Y C 1.170 177.087 175.900 0.028 0.000 1.199 145 Y CA 0.214 58.324 58.100 0.017 0.000 1.425 145 Y CB 0.486 38.961 38.460 0.025 0.000 1.291 145 Y HN 0.304 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.559 4.556 0.005 0.000 0.296 146 H CA 0.000 56.083 56.048 0.058 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496