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 1mko_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 0.000 176.179 176.094 0.141 0.000 1.182 1 V CA 0.000 62.337 62.300 0.062 0.000 1.235 1 V CB 0.000 31.846 31.823 0.039 0.000 1.184 2 H N 5.020 124.079 119.070 -0.018 0.000 5.996 2 H HA 0.155 4.711 4.556 0.000 0.000 0.858 2 H C -2.364 172.945 175.328 -0.030 0.000 1.986 2 H CA -0.670 55.364 56.048 -0.023 0.000 1.447 2 H CB 0.017 29.769 29.762 -0.018 0.000 4.474 2 H HN 0.555 nan 8.280 nan 0.000 0.647 3 L N 4.567 125.747 121.223 -0.072 0.000 2.305 3 L HA 0.232 4.572 4.340 0.000 0.000 0.281 3 L C 1.443 178.158 176.870 -0.258 0.000 1.085 3 L CA 0.263 54.987 54.840 -0.193 0.000 0.813 3 L CB 1.334 43.329 42.059 -0.108 0.000 1.157 3 L HN 0.701 nan 8.230 nan 0.000 0.436 4 T N 0.530 114.898 114.554 -0.309 0.000 2.734 4 T HA 0.120 4.470 4.350 0.000 0.000 0.314 4 T C -1.751 172.909 174.700 -0.066 0.000 1.057 4 T CA -1.039 60.954 62.100 -0.179 0.000 1.047 4 T CB 0.300 69.084 68.868 -0.139 0.000 0.991 4 T HN 0.439 nan 8.240 nan 0.000 0.540 5 P HA -0.057 nan 4.420 nan 0.000 0.218 5 P C 1.267 178.547 177.300 -0.032 0.000 1.149 5 P CA 1.146 64.238 63.100 -0.013 0.000 0.817 5 P CB -0.012 31.688 31.700 0.000 0.000 0.785 6 E N -0.320 119.855 120.200 -0.042 0.000 2.112 6 E HA -0.129 4.221 4.350 0.000 0.000 0.190 6 E C 1.828 178.390 176.600 -0.063 0.000 0.979 6 E CA 0.772 57.145 56.400 -0.044 0.000 0.814 6 E CB -0.599 29.076 29.700 -0.041 0.000 0.762 6 E HN 0.350 nan 8.360 nan 0.000 0.460 7 E N 1.357 121.507 120.200 -0.084 0.000 2.106 7 E HA -0.187 4.163 4.350 0.000 0.000 0.192 7 E C 2.017 178.540 176.600 -0.128 0.000 0.984 7 E CA 0.991 57.323 56.400 -0.113 0.000 0.806 7 E CB -0.005 29.617 29.700 -0.131 0.000 0.750 7 E HN 0.117 nan 8.360 nan 0.000 0.458 8 K N 0.607 120.947 120.400 -0.101 0.000 2.057 8 K HA -0.116 4.205 4.320 0.000 0.000 0.207 8 K C 2.198 178.750 176.600 -0.080 0.000 1.049 8 K CA 1.536 57.765 56.287 -0.097 0.000 0.931 8 K CB 0.055 32.521 32.500 -0.057 0.000 0.714 8 K HN -0.077 nan 8.250 nan 0.000 0.440 9 S N 0.667 116.334 115.700 -0.054 0.000 2.348 9 S HA -0.145 4.326 4.470 0.000 0.000 0.221 9 S C 2.090 176.671 174.600 -0.030 0.000 1.033 9 S CA 1.201 59.382 58.200 -0.032 0.000 1.010 9 S CB -0.417 62.770 63.200 -0.022 0.000 0.891 9 S HN 0.542 nan 8.310 nan 0.000 0.442 10 A N 0.956 123.749 122.820 -0.045 0.000 1.940 10 A HA -0.078 4.242 4.320 0.000 0.000 0.219 10 A C 2.318 179.887 177.584 -0.025 0.000 1.176 10 A CA 1.585 53.602 52.037 -0.033 0.000 0.631 10 A CB -0.832 18.137 19.000 -0.051 0.000 0.814 10 A HN 0.357 nan 8.150 nan 0.000 0.446 11 V N -0.666 119.165 119.914 -0.137 0.000 2.453 11 V HA -0.157 3.964 4.120 0.000 0.000 0.247 11 V C 2.672 178.756 176.094 -0.017 0.000 1.048 11 V CA 2.293 64.419 62.300 -0.290 0.000 1.049 11 V CB -0.867 30.574 31.823 -0.637 0.000 0.672 11 V HN 0.610 nan 8.190 nan 0.000 0.457 12 T N 0.239 114.785 114.554 -0.014 0.000 2.904 12 T HA -0.058 4.292 4.350 0.000 0.000 0.267 12 T C 2.004 176.791 174.700 0.145 0.000 1.059 12 T CA 1.389 63.531 62.100 0.070 0.000 1.137 12 T CB -0.229 68.654 68.868 0.026 0.000 0.879 12 T HN 0.541 nan 8.240 nan 0.000 0.467 13 A N 1.234 124.112 122.820 0.095 0.000 1.854 13 A HA 0.110 4.431 4.320 0.000 0.000 0.214 13 A C 2.213 179.854 177.584 0.095 0.000 1.192 13 A CA 0.962 53.049 52.037 0.083 0.000 0.611 13 A CB -0.895 18.130 19.000 0.042 0.000 0.832 13 A HN 0.394 nan 8.150 nan 0.000 0.442 14 L N -1.091 120.195 121.223 0.105 0.000 2.079 14 L HA -0.178 4.162 4.340 0.000 0.000 0.210 14 L C 2.333 179.245 176.870 0.069 0.000 1.081 14 L CA 1.760 56.596 54.840 -0.006 0.000 0.752 14 L CB -0.349 41.740 42.059 0.052 0.000 0.896 14 L HN 0.698 nan 8.230 nan 0.000 0.433 15 W N 0.160 121.506 121.300 0.077 0.000 2.374 15 W HA -0.150 4.510 4.660 0.000 0.000 0.288 15 W C 1.919 178.479 176.519 0.067 0.000 1.218 15 W CA 1.202 58.610 57.345 0.105 0.000 1.245 15 W CB -0.309 29.250 29.460 0.165 0.000 1.126 15 W HN 0.388 nan 8.180 nan 0.000 0.545 16 G N 0.547 109.466 108.800 0.198 0.000 2.535 16 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 16 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 16 G C 1.362 176.271 174.900 0.015 0.000 1.122 16 G CA 0.560 45.715 45.100 0.091 0.000 0.769 16 G HN 0.297 nan 8.290 nan 0.000 0.549 17 K N -0.219 120.182 120.400 0.001 0.000 2.374 17 K HA 0.239 4.559 4.320 0.000 0.000 0.196 17 K C 0.160 176.811 176.600 0.085 0.000 1.023 17 K CA -0.304 56.023 56.287 0.068 0.000 1.103 17 K CB 1.114 33.694 32.500 0.134 0.000 0.848 17 K HN 0.094 nan 8.250 nan 0.000 0.528 18 V N 3.273 123.123 119.914 -0.106 0.000 2.521 18 V HA -0.030 4.090 4.120 0.000 0.000 0.286 18 V C 0.284 176.185 176.094 -0.323 0.000 1.034 18 V CA -0.573 61.562 62.300 -0.275 0.000 1.045 18 V CB 0.589 31.938 31.823 -0.790 0.000 0.974 18 V HN 0.289 nan 8.190 nan 0.000 0.480 19 N N 4.565 123.064 118.700 -0.335 0.000 2.416 19 N HA 0.008 4.748 4.740 0.000 0.000 0.265 19 N C 0.653 176.027 175.510 -0.226 0.000 1.195 19 N CA 0.267 53.176 53.050 -0.236 0.000 0.943 19 N CB 1.538 39.897 38.487 -0.214 0.000 1.115 19 N HN 0.472 nan 8.380 nan 0.000 0.481 20 V N 3.312 123.123 119.914 -0.170 0.000 2.913 20 V HA -0.104 4.016 4.120 0.000 0.000 0.260 20 V C 0.841 176.899 176.094 -0.060 0.000 1.098 20 V CA 1.509 63.739 62.300 -0.117 0.000 1.121 20 V CB -0.165 31.625 31.823 -0.056 0.000 0.714 20 V HN 0.570 nan 8.190 nan 0.000 0.487 21 D N -0.749 119.614 120.400 -0.062 0.000 2.305 21 D HA 0.001 4.641 4.640 0.000 0.000 0.206 21 D C 1.989 178.266 176.300 -0.039 0.000 0.974 21 D CA 0.581 54.559 54.000 -0.036 0.000 0.871 21 D CB 0.322 41.103 40.800 -0.031 0.000 0.947 21 D HN 0.477 nan 8.370 nan 0.000 0.516 22 E N -0.134 120.024 120.200 -0.071 0.000 2.288 22 E HA 0.063 4.413 4.350 0.000 0.000 0.200 22 E C 2.411 178.962 176.600 -0.082 0.000 0.880 22 E CA 0.070 56.428 56.400 -0.071 0.000 0.971 22 E CB -0.346 29.302 29.700 -0.086 0.000 0.954 22 E HN -0.020 nan 8.360 nan 0.000 0.489 23 V N 1.886 121.717 119.914 -0.139 0.000 2.278 23 V HA -0.281 3.839 4.120 0.000 0.000 0.251 23 V C 2.371 178.429 176.094 -0.060 0.000 1.062 23 V CA 2.433 64.645 62.300 -0.146 0.000 1.038 23 V CB -1.197 30.482 31.823 -0.241 0.000 0.646 23 V HN 0.388 nan 8.190 nan 0.000 0.447 24 G N -0.506 108.288 108.800 -0.011 0.000 2.418 24 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 24 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 24 G C 1.597 176.527 174.900 0.050 0.000 1.158 24 G CA 0.965 46.102 45.100 0.062 0.000 0.771 24 G HN 0.622 nan 8.290 nan 0.000 0.545 25 G N 0.106 108.920 108.800 0.024 0.000 2.418 25 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 25 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 25 G C 1.618 176.518 174.900 -0.000 0.000 1.158 25 G CA 1.013 46.126 45.100 0.022 0.000 0.771 25 G HN 0.391 nan 8.290 nan 0.000 0.545 26 E N 0.586 120.775 120.200 -0.018 0.000 2.047 26 E HA -0.069 4.281 4.350 0.000 0.000 0.191 26 E C 2.956 179.539 176.600 -0.030 0.000 0.987 26 E CA 0.994 57.376 56.400 -0.029 0.000 0.799 26 E CB -0.209 29.469 29.700 -0.038 0.000 0.752 26 E HN 0.318 nan 8.360 nan 0.000 0.449 27 A N 1.268 124.076 122.820 -0.019 0.000 1.877 27 A HA -0.172 4.148 4.320 0.000 0.000 0.216 27 A C 2.187 179.780 177.584 0.014 0.000 1.186 27 A CA 1.227 53.260 52.037 -0.007 0.000 0.620 27 A CB -0.671 18.326 19.000 -0.005 0.000 0.822 27 A HN 0.278 nan 8.150 nan 0.000 0.443 28 L N 0.351 121.591 121.223 0.028 0.000 2.012 28 L HA -0.054 4.287 4.340 0.000 0.000 0.210 28 L C 2.385 179.211 176.870 -0.074 0.000 1.073 28 L CA 2.503 57.345 54.840 0.003 0.000 0.748 28 L CB -1.341 40.730 42.059 0.020 0.000 0.891 28 L HN 0.307 nan 8.230 nan 0.000 0.431 29 G N -0.913 107.848 108.800 -0.066 0.000 2.440 29 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 29 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 29 G C 1.792 176.642 174.900 -0.083 0.000 1.154 29 G CA 0.768 45.819 45.100 -0.082 0.000 0.767 29 G HN 0.404 nan 8.290 nan 0.000 0.552 30 R N -0.664 119.794 120.500 -0.069 0.000 2.096 30 R HA 0.030 4.371 4.340 0.000 0.000 0.235 30 R C 2.508 178.755 176.300 -0.087 0.000 1.127 30 R CA 1.013 57.061 56.100 -0.087 0.000 0.968 30 R CB -0.436 29.818 30.300 -0.077 0.000 0.861 30 R HN 0.388 nan 8.270 nan 0.000 0.440 31 L N 1.050 122.263 121.223 -0.016 0.000 2.012 31 L HA -0.174 4.166 4.340 0.000 0.000 0.210 31 L C 1.989 178.839 176.870 -0.033 0.000 1.073 31 L CA 1.660 56.545 54.840 0.075 0.000 0.748 31 L CB -0.253 41.863 42.059 0.095 0.000 0.891 31 L HN 0.145 nan 8.230 nan 0.000 0.431 32 L N -1.701 119.469 121.223 -0.089 0.000 2.083 32 L HA -0.192 4.148 4.340 0.000 0.000 0.209 32 L C 2.355 179.147 176.870 -0.130 0.000 1.083 32 L CA 0.912 55.686 54.840 -0.111 0.000 0.752 32 L CB -0.517 41.461 42.059 -0.135 0.000 0.899 32 L HN 0.167 nan 8.230 nan 0.000 0.433 33 V N -0.942 118.888 119.914 -0.140 0.000 2.302 33 V HA -0.185 3.935 4.120 0.000 0.000 0.243 33 V C 2.326 178.281 176.094 -0.231 0.000 1.036 33 V CA 1.267 63.477 62.300 -0.150 0.000 1.020 33 V CB 0.016 31.760 31.823 -0.132 0.000 0.657 33 V HN 0.163 nan 8.190 nan 0.000 0.453 34 V N -1.433 118.269 119.914 -0.352 0.000 2.515 34 V HA -0.126 3.994 4.120 0.000 0.000 0.250 34 V C 0.646 176.213 176.094 -0.877 0.000 1.058 34 V CA 1.296 63.226 62.300 -0.617 0.000 1.064 34 V CB -0.623 30.707 31.823 -0.821 0.000 0.675 34 V HN 0.608 nan 8.190 nan 0.000 0.461 35 Y N -1.040 119.044 120.300 -0.359 0.000 2.787 35 Y HA 0.404 4.954 4.550 0.000 0.000 0.352 35 Y C -1.896 173.530 175.900 -0.791 0.000 1.027 35 Y CA -3.035 54.546 58.100 -0.864 0.000 1.219 35 Y CB 0.642 38.441 38.460 -1.100 0.000 1.110 35 Y HN 0.116 nan 8.280 nan 0.000 0.614 36 P HA -0.210 nan 4.420 nan 0.000 0.216 36 P C 1.410 178.707 177.300 -0.004 0.000 1.153 36 P CA 2.079 65.128 63.100 -0.086 0.000 0.858 36 P CB -0.024 31.705 31.700 0.048 0.000 0.789 37 W N 0.158 121.527 121.300 0.115 0.000 2.364 37 W HA -0.187 4.473 4.660 0.000 0.000 0.281 37 W C 1.600 178.209 176.519 0.150 0.000 1.219 37 W CA 1.692 59.092 57.345 0.091 0.000 1.220 37 W CB -2.658 26.848 29.460 0.078 0.000 1.127 37 W HN -0.053 nan 8.180 nan 0.000 0.556 38 T N -1.467 112.959 114.554 -0.212 0.000 2.977 38 T HA -0.218 4.132 4.350 0.000 0.000 0.271 38 T C 1.538 176.433 174.700 0.324 0.000 1.105 38 T CA 1.625 63.831 62.100 0.178 0.000 1.116 38 T CB -0.623 68.284 68.868 0.065 0.000 0.878 38 T HN 0.492 nan 8.240 nan 0.000 0.509 39 Q N 0.745 120.636 119.800 0.152 0.000 2.181 39 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 39 Q C 2.468 178.548 176.000 0.133 0.000 0.980 39 Q CA 1.399 57.299 55.803 0.161 0.000 0.862 39 Q CB -0.308 28.470 28.738 0.066 0.000 0.905 39 Q HN 0.599 nan 8.270 nan 0.000 0.429 40 R N 0.168 120.681 120.500 0.023 0.000 2.170 40 R HA -0.173 4.167 4.340 0.000 0.000 0.242 40 R C 1.355 177.517 176.300 -0.231 0.000 1.145 40 R CA 1.315 57.332 56.100 -0.139 0.000 0.984 40 R CB -0.116 30.022 30.300 -0.269 0.000 0.869 40 R HN 0.179 nan 8.270 nan 0.000 0.455 41 F N -1.092 118.794 119.950 -0.107 0.000 2.558 41 F HA 0.051 4.578 4.527 0.000 0.000 0.298 41 F C 0.705 176.066 175.800 -0.731 0.000 1.119 41 F CA 0.664 58.416 58.000 -0.414 0.000 1.451 41 F CB 0.264 38.917 39.000 -0.579 0.000 1.091 41 F HN -0.037 nan 8.300 nan 0.000 0.563 42 F N -0.808 119.060 119.950 -0.136 0.000 2.698 42 F HA 0.208 4.735 4.527 0.000 0.000 0.304 42 F C 1.445 177.129 175.800 -0.193 0.000 1.108 42 F CA -0.535 57.197 58.000 -0.447 0.000 1.263 42 F CB -0.621 37.938 39.000 -0.734 0.000 1.013 42 F HN -0.099 nan 8.300 nan 0.000 0.532 43 E N 0.482 120.717 120.200 0.058 0.000 2.169 43 E HA -0.266 4.084 4.350 0.000 0.000 0.202 43 E C 2.125 178.816 176.600 0.152 0.000 1.016 43 E CA 1.897 58.347 56.400 0.084 0.000 0.817 43 E CB -0.193 29.527 29.700 0.034 0.000 0.736 43 E HN 0.402 nan 8.360 nan 0.000 0.462 44 S N -0.102 115.725 115.700 0.211 0.000 2.603 44 S HA -0.035 4.435 4.470 0.000 0.000 0.229 44 S C 1.306 176.147 174.600 0.402 0.000 0.972 44 S CA 0.157 58.516 58.200 0.265 0.000 0.935 44 S CB -0.140 63.206 63.200 0.243 0.000 0.769 44 S HN 0.091 nan 8.310 nan 0.000 0.536 45 F N 2.601 122.608 119.950 0.095 0.000 2.780 45 F HA 0.409 4.936 4.527 0.000 0.000 0.299 45 F C 1.917 177.749 175.800 0.052 0.000 1.146 45 F CA -0.339 57.711 58.000 0.082 0.000 1.428 45 F CB -0.621 38.440 39.000 0.101 0.000 1.115 45 F HN 0.509 nan 8.300 nan 0.000 0.583 46 G N -0.259 108.672 108.800 0.218 0.000 2.516 46 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 46 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 46 G C -0.843 174.118 174.900 0.101 0.000 1.165 46 G CA -0.447 44.727 45.100 0.123 0.000 1.013 46 G HN 0.063 nan 8.290 nan 0.000 0.590 47 D N 1.453 121.896 120.400 0.073 0.000 2.363 47 D HA 0.432 5.072 4.640 0.000 0.000 0.263 47 D C 1.189 177.521 176.300 0.052 0.000 1.258 47 D CA 0.366 54.398 54.000 0.053 0.000 0.907 47 D CB 0.177 40.998 40.800 0.036 0.000 1.107 47 D HN 0.438 nan 8.370 nan 0.000 0.495 48 L N 2.704 123.954 121.223 0.044 0.000 3.410 48 L HA 0.025 4.365 4.340 0.000 0.000 0.309 48 L C 1.934 178.816 176.870 0.019 0.000 1.254 48 L CA -0.094 54.764 54.840 0.030 0.000 1.048 48 L CB 0.236 42.319 42.059 0.040 0.000 1.442 48 L HN 0.320 nan 8.230 nan 0.000 0.615 49 S N -0.592 115.120 115.700 0.019 0.000 2.440 49 S HA -0.075 4.396 4.470 0.000 0.000 0.238 49 S C 0.985 175.589 174.600 0.006 0.000 1.010 49 S CA 1.162 59.370 58.200 0.014 0.000 0.972 49 S CB -0.517 62.691 63.200 0.014 0.000 0.774 49 S HN 0.536 nan 8.310 nan 0.000 0.501 50 T N -4.350 110.204 114.554 0.000 0.000 2.843 50 T HA 0.555 4.906 4.350 0.000 0.000 0.302 50 T C -2.872 171.819 174.700 -0.016 0.000 1.232 50 T CA -1.548 60.548 62.100 -0.007 0.000 1.009 50 T CB 1.323 70.187 68.868 -0.007 0.000 1.254 50 T HN -0.250 nan 8.240 nan 0.000 0.504 51 P HA -0.066 nan 4.420 nan 0.000 0.216 51 P C 0.997 178.277 177.300 -0.033 0.000 1.153 51 P CA 1.140 64.218 63.100 -0.038 0.000 0.858 51 P CB 0.013 31.686 31.700 -0.045 0.000 0.789 52 D N -1.031 119.354 120.400 -0.025 0.000 2.178 52 D HA -0.085 4.555 4.640 0.000 0.000 0.202 52 D C 1.907 178.199 176.300 -0.014 0.000 0.974 52 D CA 1.292 55.280 54.000 -0.021 0.000 0.841 52 D CB -0.459 40.331 40.800 -0.017 0.000 0.953 52 D HN 0.099 nan 8.370 nan 0.000 0.478 53 A N 0.780 123.595 122.820 -0.009 0.000 1.930 53 A HA -0.091 4.229 4.320 0.000 0.000 0.217 53 A C 2.541 180.125 177.584 0.001 0.000 1.175 53 A CA 0.856 52.893 52.037 0.000 0.000 0.627 53 A CB -0.612 18.392 19.000 0.006 0.000 0.815 53 A HN 0.113 nan 8.150 nan 0.000 0.443 54 V N 0.027 119.934 119.914 -0.010 0.000 2.261 54 V HA -0.289 3.831 4.120 0.000 0.000 0.246 54 V C 2.612 178.693 176.094 -0.023 0.000 1.047 54 V CA 2.053 64.341 62.300 -0.020 0.000 1.015 54 V CB -0.698 31.100 31.823 -0.042 0.000 0.642 54 V HN 0.492 nan 8.190 nan 0.000 0.446 55 M N 0.522 120.105 119.600 -0.029 0.000 2.358 55 M HA -0.049 4.431 4.480 0.000 0.000 0.264 55 M C 1.984 178.275 176.300 -0.014 0.000 1.064 55 M CA 1.766 57.049 55.300 -0.028 0.000 1.093 55 M CB -1.579 31.001 32.600 -0.034 0.000 1.401 55 M HN 0.461 nan 8.290 nan 0.000 0.440 56 G N -0.608 108.187 108.800 -0.007 0.000 3.020 56 G HA2 -0.051 3.909 3.960 0.000 0.000 0.217 56 G HA3 -0.051 3.909 3.960 0.000 0.000 0.217 56 G C 0.596 175.502 174.900 0.009 0.000 1.144 56 G CA -0.318 44.782 45.100 -0.001 0.000 0.760 56 G HN 0.399 nan 8.290 nan 0.000 0.548 57 N N 1.869 120.580 118.700 0.018 0.000 2.429 57 N HA 0.049 4.789 4.740 0.000 0.000 0.271 57 N C -1.112 174.422 175.510 0.040 0.000 1.272 57 N CA -1.051 52.021 53.050 0.038 0.000 0.921 57 N CB 1.911 40.436 38.487 0.062 0.000 1.128 57 N HN 0.047 nan 8.380 nan 0.000 0.481 58 P HA -0.056 nan 4.420 nan 0.000 0.229 58 P C 0.653 177.958 177.300 0.009 0.000 1.160 58 P CA 0.977 64.086 63.100 0.015 0.000 0.777 58 P CB 0.494 32.195 31.700 0.002 0.000 0.814 59 K N -0.343 120.052 120.400 -0.009 0.000 2.167 59 K HA -0.001 4.319 4.320 0.000 0.000 0.203 59 K C 2.064 178.703 176.600 0.065 0.000 1.052 59 K CA 0.600 56.810 56.287 -0.128 0.000 0.956 59 K CB -0.388 31.875 32.500 -0.394 0.000 0.735 59 K HN -0.073 nan 8.250 nan 0.000 0.451 60 V N 1.437 121.498 119.914 0.246 0.000 2.307 60 V HA -0.251 3.869 4.120 0.000 0.000 0.245 60 V C 2.212 178.407 176.094 0.168 0.000 1.045 60 V CA 1.654 64.121 62.300 0.280 0.000 1.024 60 V CB -0.314 31.562 31.823 0.087 0.000 0.651 60 V HN 0.226 nan 8.190 nan 0.000 0.449 61 K N 1.347 121.803 120.400 0.093 0.000 2.032 61 K HA -0.143 4.177 4.320 0.000 0.000 0.209 61 K C 2.026 178.672 176.600 0.076 0.000 1.048 61 K CA 2.076 58.401 56.287 0.062 0.000 0.927 61 K CB -0.883 31.635 32.500 0.030 0.000 0.712 61 K HN 0.384 nan 8.250 nan 0.000 0.441 62 A N -0.749 122.115 122.820 0.072 0.000 2.015 62 A HA -0.155 4.165 4.320 0.000 0.000 0.219 62 A C 2.085 179.738 177.584 0.114 0.000 1.163 62 A CA 1.879 53.954 52.037 0.063 0.000 0.646 62 A CB -0.831 18.185 19.000 0.026 0.000 0.806 62 A HN 0.635 nan 8.150 nan 0.000 0.448 63 H N -0.618 118.521 119.070 0.115 0.000 2.470 63 H HA 0.094 4.650 4.556 0.000 0.000 0.289 63 H C 2.097 177.537 175.328 0.187 0.000 1.033 63 H CA 1.344 57.517 56.048 0.209 0.000 1.331 63 H CB -0.300 29.742 29.762 0.467 0.000 1.414 63 H HN 0.342 nan 8.280 nan 0.000 0.545 64 G N 0.624 109.536 108.800 0.187 0.000 2.418 64 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 64 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 64 G C 1.585 176.536 174.900 0.085 0.000 1.158 64 G CA 0.633 45.811 45.100 0.129 0.000 0.771 64 G HN 0.354 nan 8.290 nan 0.000 0.545 65 K N 0.507 120.942 120.400 0.058 0.000 2.044 65 K HA -0.125 4.195 4.320 0.000 0.000 0.210 65 K C 2.581 179.209 176.600 0.046 0.000 1.049 65 K CA 1.487 57.802 56.287 0.048 0.000 0.927 65 K CB -0.170 32.348 32.500 0.030 0.000 0.713 65 K HN 0.278 nan 8.250 nan 0.000 0.443 66 K N 0.498 120.888 120.400 -0.016 0.000 2.097 66 K HA -0.084 4.237 4.320 0.000 0.000 0.205 66 K C 2.136 178.736 176.600 -0.000 0.000 1.050 66 K CA 1.091 57.350 56.287 -0.047 0.000 0.938 66 K CB -0.152 32.251 32.500 -0.162 0.000 0.718 66 K HN -0.065 nan 8.250 nan 0.000 0.442 67 V N 1.863 121.785 119.914 0.013 0.000 2.287 67 V HA -0.253 3.867 4.120 0.000 0.000 0.248 67 V C 2.245 178.522 176.094 0.304 0.000 1.053 67 V CA 1.516 63.912 62.300 0.159 0.000 1.027 67 V CB -0.432 31.540 31.823 0.249 0.000 0.646 67 V HN 0.217 nan 8.190 nan 0.000 0.447 68 L N 1.132 122.538 121.223 0.304 0.000 2.042 68 L HA -0.102 4.238 4.340 0.000 0.000 0.210 68 L C 2.433 179.528 176.870 0.375 0.000 1.076 68 L CA 2.339 57.423 54.840 0.408 0.000 0.749 68 L CB -1.246 40.971 42.059 0.263 0.000 0.893 68 L HN 0.331 nan 8.230 nan 0.000 0.432 69 G N -1.350 107.578 108.800 0.212 0.000 2.469 69 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 69 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 69 G C 1.594 176.554 174.900 0.100 0.000 1.136 69 G CA 0.908 46.094 45.100 0.143 0.000 0.759 69 G HN 0.611 nan 8.290 nan 0.000 0.562 70 A N 0.111 122.980 122.820 0.082 0.000 1.897 70 A HA 0.228 4.548 4.320 0.000 0.000 0.215 70 A C 2.158 179.794 177.584 0.087 0.000 1.181 70 A CA 1.183 53.215 52.037 -0.008 0.000 0.620 70 A CB -0.452 18.551 19.000 0.006 0.000 0.821 70 A HN 0.273 nan 8.150 nan 0.000 0.443 71 F N 0.656 120.724 119.950 0.198 0.000 2.146 71 F HA -0.126 4.402 4.527 0.000 0.000 0.298 71 F C 2.843 178.633 175.800 -0.016 0.000 1.096 71 F CA 1.620 59.700 58.000 0.134 0.000 1.275 71 F CB -0.447 38.630 39.000 0.129 0.000 1.008 71 F HN 0.131 nan 8.300 nan 0.000 0.480 72 S N -0.401 115.444 115.700 0.242 0.000 2.370 72 S HA -0.258 4.212 4.470 0.000 0.000 0.226 72 S C 1.768 176.371 174.600 0.005 0.000 1.033 72 S CA 1.672 59.939 58.200 0.112 0.000 1.011 72 S CB -0.431 62.981 63.200 0.353 0.000 0.852 72 S HN 0.409 nan 8.310 nan 0.000 0.457 73 D N 0.866 121.241 120.400 -0.042 0.000 2.084 73 D HA -0.037 4.603 4.640 0.000 0.000 0.196 73 D C 2.139 178.285 176.300 -0.257 0.000 0.985 73 D CA 1.455 55.315 54.000 -0.234 0.000 0.826 73 D CB -0.855 39.709 40.800 -0.393 0.000 0.978 73 D HN 0.346 nan 8.370 nan 0.000 0.456 74 G N 0.360 109.111 108.800 -0.082 0.000 2.442 74 G HA2 -0.236 3.725 3.960 0.000 0.000 0.219 74 G HA3 -0.236 3.725 3.960 0.000 0.000 0.219 74 G C 1.554 176.511 174.900 0.095 0.000 1.141 74 G CA 0.712 45.938 45.100 0.209 0.000 0.763 74 G HN 0.292 nan 8.290 nan 0.000 0.554 75 L N 1.267 122.489 121.223 -0.001 0.000 2.017 75 L HA 0.128 4.468 4.340 0.000 0.000 0.208 75 L C 3.139 180.004 176.870 -0.008 0.000 1.073 75 L CA 1.742 56.525 54.840 -0.095 0.000 0.745 75 L CB -1.013 40.845 42.059 -0.334 0.000 0.894 75 L HN 0.285 nan 8.230 nan 0.000 0.432 76 A N -2.087 120.783 122.820 0.083 0.000 2.172 76 A HA -0.129 4.191 4.320 0.000 0.000 0.216 76 A C 0.476 178.230 177.584 0.283 0.000 1.154 76 A CA 0.943 53.095 52.037 0.193 0.000 0.701 76 A CB -0.780 18.379 19.000 0.265 0.000 0.789 76 A HN 0.612 nan 8.150 nan 0.000 0.465 77 H N -1.133 117.912 119.070 -0.043 0.000 2.674 77 H HA 0.370 4.926 4.556 0.000 0.000 0.235 77 H C 0.885 176.205 175.328 -0.013 0.000 1.330 77 H CA -0.775 55.252 56.048 -0.035 0.000 1.052 77 H CB -0.385 29.345 29.762 -0.054 0.000 1.954 77 H HN 0.228 nan 8.280 nan 0.000 0.566 78 L N -0.264 121.009 121.223 0.084 0.000 2.189 78 L HA -0.178 4.162 4.340 0.000 0.000 0.214 78 L C 0.952 177.846 176.870 0.040 0.000 1.097 78 L CA 1.436 56.304 54.840 0.046 0.000 0.764 78 L CB 0.092 42.155 42.059 0.006 0.000 0.900 78 L HN 0.383 nan 8.230 nan 0.000 0.436 79 D N -0.835 119.583 120.400 0.029 0.000 2.340 79 D HA 0.002 4.643 4.640 0.000 0.000 0.217 79 D C 0.313 176.621 176.300 0.013 0.000 1.081 79 D CA 0.359 54.366 54.000 0.010 0.000 0.842 79 D CB 0.188 40.979 40.800 -0.014 0.000 0.934 79 D HN 0.205 nan 8.370 nan 0.000 0.511 80 N N 0.632 119.359 118.700 0.044 0.000 2.639 80 N HA 0.092 4.832 4.740 0.000 0.000 0.265 80 N C 0.650 176.205 175.510 0.074 0.000 1.689 80 N CA -0.035 53.040 53.050 0.041 0.000 0.813 80 N CB 0.079 38.587 38.487 0.035 0.000 1.353 80 N HN -0.129 nan 8.380 nan 0.000 0.510 81 L N -0.138 121.138 121.223 0.088 0.000 2.156 81 L HA 0.037 4.378 4.340 0.000 0.000 0.208 81 L C 2.048 179.024 176.870 0.176 0.000 1.095 81 L CA 0.553 55.509 54.840 0.194 0.000 0.770 81 L CB -0.175 41.955 42.059 0.117 0.000 0.914 81 L HN 0.204 nan 8.230 nan 0.000 0.439 82 K N 0.626 121.043 120.400 0.027 0.000 2.009 82 K HA -0.114 4.206 4.320 0.000 0.000 0.210 82 K C 2.092 178.677 176.600 -0.026 0.000 1.049 82 K CA 1.705 57.959 56.287 -0.055 0.000 0.929 82 K CB -0.902 31.490 32.500 -0.179 0.000 0.714 82 K HN 0.366 nan 8.250 nan 0.000 0.440 83 G N 0.223 109.008 108.800 -0.026 0.000 2.430 83 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 83 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 83 G C 1.532 176.390 174.900 -0.070 0.000 1.146 83 G CA 0.937 46.016 45.100 -0.034 0.000 0.793 83 G HN 0.248 nan 8.290 nan 0.000 0.537 84 T N 0.797 115.294 114.554 -0.096 0.000 2.788 84 T HA -0.055 4.295 4.350 0.000 0.000 0.268 84 T C 1.552 175.941 174.700 -0.518 0.000 1.044 84 T CA 0.846 62.746 62.100 -0.334 0.000 1.139 84 T CB -0.260 68.330 68.868 -0.464 0.000 0.867 84 T HN 0.281 nan 8.240 nan 0.000 0.454 85 F N 0.385 120.238 119.950 -0.162 0.000 2.695 85 F HA 0.513 5.040 4.527 0.000 0.000 0.303 85 F C 2.046 177.760 175.800 -0.143 0.000 1.091 85 F CA -0.515 57.375 58.000 -0.183 0.000 1.300 85 F CB -0.319 38.534 39.000 -0.246 0.000 1.071 85 F HN 0.062 nan 8.300 nan 0.000 0.578 86 A N 0.525 123.351 122.820 0.010 0.000 1.892 86 A HA -0.269 4.052 4.320 0.000 0.000 0.218 86 A C 2.405 179.987 177.584 -0.002 0.000 1.188 86 A CA 2.709 54.752 52.037 0.010 0.000 0.631 86 A CB -1.328 17.672 19.000 -0.000 0.000 0.822 86 A HN 0.406 nan 8.150 nan 0.000 0.447 87 T N -1.742 112.796 114.554 -0.026 0.000 2.821 87 T HA -0.021 4.329 4.350 0.000 0.000 0.267 87 T C 1.848 176.551 174.700 0.006 0.000 1.046 87 T CA 1.305 63.393 62.100 -0.020 0.000 1.139 87 T CB -0.519 68.327 68.868 -0.037 0.000 0.871 87 T HN 0.283 nan 8.240 nan 0.000 0.454 88 L N 1.155 122.388 121.223 0.017 0.000 2.083 88 L HA -0.076 4.264 4.340 0.000 0.000 0.209 88 L C 3.202 180.145 176.870 0.122 0.000 1.083 88 L CA 1.384 56.284 54.840 0.101 0.000 0.752 88 L CB -0.650 41.464 42.059 0.091 0.000 0.899 88 L HN 0.412 nan 8.230 nan 0.000 0.433 89 S N -0.273 115.431 115.700 0.007 0.000 2.356 89 S HA -0.271 4.199 4.470 0.000 0.000 0.223 89 S C 1.896 176.474 174.600 -0.037 0.000 1.032 89 S CA 1.743 59.910 58.200 -0.055 0.000 1.005 89 S CB -0.130 63.037 63.200 -0.055 0.000 0.867 89 S HN 0.425 nan 8.310 nan 0.000 0.449 90 E N -0.048 120.132 120.200 -0.034 0.000 2.049 90 E HA -0.217 4.133 4.350 0.000 0.000 0.198 90 E C 2.110 178.668 176.600 -0.071 0.000 1.007 90 E CA 1.644 58.005 56.400 -0.065 0.000 0.809 90 E CB -0.326 29.350 29.700 -0.040 0.000 0.749 90 E HN 0.511 nan 8.360 nan 0.000 0.450 91 L N 0.402 121.613 121.223 -0.020 0.000 1.989 91 L HA -0.205 4.136 4.340 0.000 0.000 0.211 91 L C 2.052 178.864 176.870 -0.096 0.000 1.071 91 L CA 2.230 57.037 54.840 -0.055 0.000 0.749 91 L CB -0.669 41.369 42.059 -0.034 0.000 0.890 91 L HN 0.182 nan 8.230 nan 0.000 0.431 92 H N -1.595 117.446 119.070 -0.050 0.000 2.389 92 H HA -0.074 4.482 4.556 0.000 0.000 0.299 92 H C 2.192 177.513 175.328 -0.012 0.000 1.081 92 H CA 1.902 57.964 56.048 0.023 0.000 1.345 92 H CB -0.435 29.430 29.762 0.172 0.000 1.393 92 H HN 0.444 nan 8.280 nan 0.000 0.520 93 C N -0.058 119.207 119.300 -0.057 0.000 2.668 93 C HA -0.020 4.440 4.460 0.000 0.000 0.283 93 C C 2.286 177.029 174.990 -0.413 0.000 1.317 93 C CA 0.364 59.108 59.018 -0.455 0.000 1.696 93 C CB -0.185 26.898 27.740 -1.096 0.000 2.138 93 C HN 0.586 nan 8.230 nan 0.000 0.520 94 D N 1.382 121.578 120.400 -0.341 0.000 2.117 94 D HA -0.098 4.542 4.640 0.000 0.000 0.198 94 D C 2.005 178.055 176.300 -0.415 0.000 0.982 94 D CA 1.305 55.129 54.000 -0.292 0.000 0.828 94 D CB -0.317 40.383 40.800 -0.167 0.000 0.967 94 D HN 0.596 nan 8.370 nan 0.000 0.464 95 K N -0.044 120.160 120.400 -0.327 0.000 2.168 95 K HA 0.185 4.505 4.320 0.000 0.000 0.201 95 K C 2.230 178.651 176.600 -0.297 0.000 1.049 95 K CA 0.250 56.376 56.287 -0.268 0.000 0.974 95 K CB 0.195 32.617 32.500 -0.130 0.000 0.792 95 K HN 0.030 nan 8.250 nan 0.000 0.463 96 L N 0.256 121.335 121.223 -0.240 0.000 2.375 96 L HA 0.106 4.446 4.340 0.000 0.000 0.215 96 L C -0.169 176.795 176.870 0.157 0.000 1.108 96 L CA 0.016 54.828 54.840 -0.047 0.000 0.830 96 L CB -0.465 41.522 42.059 -0.119 0.000 0.959 96 L HN 0.349 nan 8.230 nan 0.000 0.457 97 H N -0.549 118.626 119.070 0.174 0.000 2.748 97 H HA -0.102 4.454 4.556 0.000 0.000 0.322 97 H C -0.317 175.205 175.328 0.323 0.000 1.208 97 H CA 0.066 56.277 56.048 0.271 0.000 1.151 97 H CB -1.980 27.916 29.762 0.224 0.000 1.505 97 H HN 0.057 nan 8.280 nan 0.000 0.429 98 V N 1.048 121.102 119.914 0.233 0.000 2.498 98 V HA 0.036 4.156 4.120 0.000 0.000 0.279 98 V C 1.045 177.092 176.094 -0.078 0.000 1.048 98 V CA -0.311 61.921 62.300 -0.113 0.000 0.967 98 V CB 1.674 33.261 31.823 -0.394 0.000 0.988 98 V HN 0.374 nan 8.190 nan 0.000 0.473 99 D N 7.163 127.519 120.400 -0.072 0.000 2.425 99 D HA 0.143 4.783 4.640 0.000 0.000 0.247 99 D C -1.012 174.988 176.300 -0.500 0.000 1.147 99 D CA -1.175 52.691 54.000 -0.224 0.000 0.879 99 D CB 1.358 42.099 40.800 -0.099 0.000 1.179 99 D HN 0.304 nan 8.370 nan 0.000 0.456 100 P HA -0.218 nan 4.420 nan 0.000 0.218 100 P C 0.972 178.070 177.300 -0.337 0.000 1.146 100 P CA 0.820 63.564 63.100 -0.594 0.000 0.813 100 P CB 0.321 31.966 31.700 -0.092 0.000 0.778 101 E N 0.118 120.189 120.200 -0.215 0.000 2.209 101 E HA -0.140 4.210 4.350 0.000 0.000 0.196 101 E C 1.721 178.259 176.600 -0.102 0.000 0.993 101 E CA 0.664 57.006 56.400 -0.098 0.000 0.819 101 E CB -0.512 29.147 29.700 -0.068 0.000 0.745 101 E HN 0.310 nan 8.360 nan 0.000 0.477 102 N N -0.027 118.557 118.700 -0.192 0.000 2.309 102 N HA -0.117 4.623 4.740 0.000 0.000 0.182 102 N C 1.610 177.098 175.510 -0.037 0.000 1.018 102 N CA 0.584 53.556 53.050 -0.131 0.000 0.876 102 N CB -0.307 38.104 38.487 -0.125 0.000 0.972 102 N HN 0.161 nan 8.380 nan 0.000 0.434 103 F N 1.620 121.571 119.950 0.002 0.000 2.171 103 F HA -0.001 4.526 4.527 0.000 0.000 0.300 103 F C 2.512 178.324 175.800 0.021 0.000 1.090 103 F CA 0.512 58.509 58.000 -0.004 0.000 1.293 103 F CB -0.680 38.296 39.000 -0.041 0.000 1.013 103 F HN 0.020 nan 8.300 nan 0.000 0.486 104 R N 0.718 121.321 120.500 0.172 0.000 2.066 104 R HA -0.108 4.232 4.340 0.000 0.000 0.232 104 R C 2.235 178.574 176.300 0.064 0.000 1.131 104 R CA 1.081 57.246 56.100 0.109 0.000 0.955 104 R CB -0.496 29.844 30.300 0.067 0.000 0.851 104 R HN 0.289 nan 8.270 nan 0.000 0.432 105 L N 0.862 122.073 121.223 -0.020 0.000 2.012 105 L HA -0.247 4.093 4.340 0.000 0.000 0.210 105 L C 2.574 179.455 176.870 0.018 0.000 1.073 105 L CA 0.978 55.741 54.840 -0.128 0.000 0.748 105 L CB -0.591 41.184 42.059 -0.473 0.000 0.891 105 L HN 0.272 nan 8.230 nan 0.000 0.431 106 L N 0.361 121.636 121.223 0.088 0.000 2.083 106 L HA -0.066 4.275 4.340 0.000 0.000 0.209 106 L C 2.341 179.298 176.870 0.144 0.000 1.083 106 L CA 2.102 57.036 54.840 0.157 0.000 0.752 106 L CB -1.167 41.038 42.059 0.244 0.000 0.899 106 L HN 0.137 nan 8.230 nan 0.000 0.433 107 G N -0.843 108.060 108.800 0.173 0.000 2.418 107 G HA2 -0.315 3.646 3.960 0.000 0.000 0.217 107 G HA3 -0.315 3.646 3.960 0.000 0.000 0.217 107 G C 1.465 176.403 174.900 0.062 0.000 1.158 107 G CA 0.963 46.134 45.100 0.119 0.000 0.771 107 G HN 0.572 nan 8.290 nan 0.000 0.545 108 N N 0.012 118.764 118.700 0.087 0.000 2.188 108 N HA -0.107 4.633 4.740 0.000 0.000 0.184 108 N C 2.399 177.954 175.510 0.075 0.000 1.018 108 N CA 1.226 54.329 53.050 0.088 0.000 0.858 108 N CB -0.060 38.486 38.487 0.099 0.000 0.989 108 N HN 0.305 nan 8.380 nan 0.000 0.426 109 V N 0.085 120.052 119.914 0.089 0.000 2.548 109 V HA -0.041 4.079 4.120 0.000 0.000 0.249 109 V C 1.944 178.033 176.094 -0.010 0.000 1.055 109 V CA 0.990 63.329 62.300 0.065 0.000 1.065 109 V CB -0.489 31.399 31.823 0.109 0.000 0.681 109 V HN 0.185 nan 8.190 nan 0.000 0.462 110 L N 0.394 121.596 121.223 -0.036 0.000 2.131 110 L HA 0.000 4.340 4.340 0.000 0.000 0.210 110 L C 2.405 179.201 176.870 -0.123 0.000 1.092 110 L CA 2.127 56.901 54.840 -0.110 0.000 0.759 110 L CB -0.680 41.228 42.059 -0.252 0.000 0.903 110 L HN 0.181 nan 8.230 nan 0.000 0.435 111 V N -1.192 118.679 119.914 -0.073 0.000 2.358 111 V HA -0.314 3.806 4.120 0.000 0.000 0.246 111 V C 2.605 178.574 176.094 -0.209 0.000 1.047 111 V CA 1.823 64.078 62.300 -0.075 0.000 1.035 111 V CB -0.609 31.276 31.823 0.105 0.000 0.658 111 V HN 0.645 nan 8.190 nan 0.000 0.452 112 C N -0.704 118.533 119.300 -0.105 0.000 2.429 112 C HA -0.103 4.358 4.460 0.000 0.000 0.277 112 C C 2.733 177.635 174.990 -0.147 0.000 1.262 112 C CA 0.846 59.799 59.018 -0.107 0.000 1.733 112 C CB -0.794 26.913 27.740 -0.053 0.000 2.010 112 C HN 0.442 nan 8.230 nan 0.000 0.483 113 V N 1.082 120.916 119.914 -0.132 0.000 2.343 113 V HA -0.235 3.885 4.120 0.000 0.000 0.247 113 V C 2.342 178.336 176.094 -0.166 0.000 1.051 113 V CA 1.876 64.115 62.300 -0.102 0.000 1.036 113 V CB -0.677 31.089 31.823 -0.094 0.000 0.654 113 V HN 0.551 nan 8.190 nan 0.000 0.451 114 L N 0.074 121.124 121.223 -0.289 0.000 2.012 114 L HA -0.187 4.153 4.340 0.000 0.000 0.210 114 L C 2.767 179.346 176.870 -0.485 0.000 1.073 114 L CA 1.687 56.330 54.840 -0.329 0.000 0.748 114 L CB -0.871 40.868 42.059 -0.532 0.000 0.891 114 L HN 0.370 nan 8.230 nan 0.000 0.431 115 A N -1.058 121.250 122.820 -0.854 0.000 1.877 115 A HA -0.287 4.033 4.320 0.000 0.000 0.216 115 A C 2.255 179.764 177.584 -0.124 0.000 1.186 115 A CA 1.765 53.481 52.037 -0.536 0.000 0.620 115 A CB -1.035 17.793 19.000 -0.286 0.000 0.822 115 A HN 0.527 nan 8.150 nan 0.000 0.443 116 H N -1.857 117.086 119.070 -0.211 0.000 2.319 116 H HA -0.228 4.328 4.556 0.000 0.000 0.299 116 H C 2.207 177.422 175.328 -0.188 0.000 1.092 116 H CA 1.980 57.936 56.048 -0.153 0.000 1.302 116 H CB -0.237 29.442 29.762 -0.138 0.000 1.373 116 H HN 0.710 nan 8.280 nan 0.000 0.497 117 H N -0.220 118.572 119.070 -0.462 0.000 2.363 117 H HA -0.105 4.451 4.556 0.000 0.000 0.301 117 H C 1.435 176.323 175.328 -0.732 0.000 1.074 117 H CA 1.472 57.095 56.048 -0.710 0.000 1.354 117 H CB -0.108 29.123 29.762 -0.885 0.000 1.397 117 H HN 0.310 nan 8.280 nan 0.000 0.516 118 F N 0.313 120.241 119.950 -0.036 0.000 2.776 118 F HA 0.204 4.731 4.527 0.000 0.000 0.300 118 F C 2.055 177.861 175.800 0.009 0.000 1.116 118 F CA 0.543 58.550 58.000 0.012 0.000 1.375 118 F CB -0.254 38.830 39.000 0.140 0.000 1.109 118 F HN 0.335 nan 8.300 nan 0.000 0.585 119 G N 1.110 109.959 108.800 0.081 0.000 2.651 119 G HA2 -0.490 3.470 3.960 0.000 0.000 0.315 119 G HA3 -0.490 3.470 3.960 0.000 0.000 0.315 119 G C 1.381 176.382 174.900 0.168 0.000 1.258 119 G CA 0.819 45.969 45.100 0.082 0.000 1.002 119 G HN 0.323 nan 8.290 nan 0.000 0.551 120 K N 0.770 121.239 120.400 0.115 0.000 2.211 120 K HA -0.095 4.225 4.320 0.000 0.000 0.204 120 K C 2.410 179.090 176.600 0.135 0.000 1.047 120 K CA 1.980 58.334 56.287 0.112 0.000 0.935 120 K CB -0.232 32.309 32.500 0.068 0.000 0.728 120 K HN 0.640 nan 8.250 nan 0.000 0.452 121 E N -0.533 119.766 120.200 0.166 0.000 2.333 121 E HA -0.154 4.196 4.350 0.000 0.000 0.198 121 E C -0.050 176.659 176.600 0.182 0.000 1.007 121 E CA 0.245 56.736 56.400 0.153 0.000 0.845 121 E CB -0.001 29.800 29.700 0.169 0.000 0.766 121 E HN 0.166 nan 8.360 nan 0.000 0.507 122 F N 2.598 122.613 119.950 0.108 0.000 2.661 122 F HA 0.022 4.549 4.527 0.000 0.000 0.356 122 F C 0.613 176.461 175.800 0.079 0.000 1.244 122 F CA -0.347 57.713 58.000 0.099 0.000 1.290 122 F CB -0.447 38.630 39.000 0.130 0.000 1.677 122 F HN -0.223 nan 8.300 nan 0.000 0.649 123 T N 1.735 116.213 114.554 -0.127 0.000 2.802 123 T HA 0.176 4.526 4.350 0.000 0.000 0.305 123 T C -1.589 173.009 174.700 -0.169 0.000 1.053 123 T CA -1.430 60.612 62.100 -0.097 0.000 1.058 123 T CB 1.212 70.040 68.868 -0.067 0.000 0.988 123 T HN 0.179 nan 8.240 nan 0.000 0.539 124 P HA -0.001 nan 4.420 nan 0.000 0.216 124 P C -1.529 175.715 177.300 -0.093 0.000 1.150 124 P CA 1.105 64.169 63.100 -0.060 0.000 0.837 124 P CB -1.023 30.666 31.700 -0.017 0.000 0.786 125 P HA -0.053 nan 4.420 nan 0.000 0.218 125 P C 1.615 178.840 177.300 -0.126 0.000 1.152 125 P CA 0.871 63.918 63.100 -0.088 0.000 0.826 125 P CB -0.325 31.334 31.700 -0.068 0.000 0.790 126 V N -0.068 119.731 119.914 -0.193 0.000 2.427 126 V HA -0.241 3.879 4.120 0.000 0.000 0.248 126 V C 2.665 178.582 176.094 -0.295 0.000 1.051 126 V CA 1.722 63.886 62.300 -0.226 0.000 1.048 126 V CB -1.042 30.612 31.823 -0.281 0.000 0.666 126 V HN 0.191 nan 8.190 nan 0.000 0.456 127 Q N 0.103 119.610 119.800 -0.488 0.000 2.020 127 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 127 Q C 2.305 178.302 176.000 -0.004 0.000 0.982 127 Q CA 2.006 57.630 55.803 -0.299 0.000 0.838 127 Q CB -0.304 28.371 28.738 -0.105 0.000 0.899 127 Q HN 0.599 nan 8.270 nan 0.000 0.423 128 A N 0.751 123.549 122.820 -0.037 0.000 1.986 128 A HA -0.188 4.132 4.320 0.000 0.000 0.220 128 A C 2.210 179.785 177.584 -0.015 0.000 1.171 128 A CA 1.859 53.891 52.037 -0.008 0.000 0.640 128 A CB -0.859 18.124 19.000 -0.029 0.000 0.811 128 A HN 0.583 nan 8.150 nan 0.000 0.451 129 A N -1.632 121.159 122.820 -0.049 0.000 1.872 129 A HA -0.010 4.310 4.320 0.000 0.000 0.214 129 A C 2.069 179.588 177.584 -0.110 0.000 1.187 129 A CA 1.407 53.380 52.037 -0.108 0.000 0.614 129 A CB -0.770 18.126 19.000 -0.172 0.000 0.826 129 A HN 0.538 nan 8.150 nan 0.000 0.442 130 Y N 0.459 120.759 120.300 -0.000 0.000 2.274 130 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 130 Y C 2.798 178.738 175.900 0.067 0.000 1.145 130 Y CA 1.656 59.796 58.100 0.068 0.000 1.203 130 Y CB -0.029 38.554 38.460 0.206 0.000 0.984 130 Y HN 0.326 nan 8.280 nan 0.000 0.533 131 Q N 0.381 120.294 119.800 0.190 0.000 2.124 131 Q HA -0.187 4.154 4.340 0.000 0.000 0.202 131 Q C 2.007 178.053 176.000 0.076 0.000 0.977 131 Q CA 1.312 57.194 55.803 0.132 0.000 0.850 131 Q CB -0.239 28.562 28.738 0.105 0.000 0.901 131 Q HN 0.517 nan 8.270 nan 0.000 0.429 132 K N -0.015 120.404 120.400 0.031 0.000 2.057 132 K HA -0.076 4.244 4.320 0.000 0.000 0.206 132 K C 2.248 178.853 176.600 0.008 0.000 1.050 132 K CA 1.059 57.349 56.287 0.005 0.000 0.935 132 K CB -0.068 32.411 32.500 -0.035 0.000 0.715 132 K HN -0.024 nan 8.250 nan 0.000 0.439 133 V N 1.105 121.016 119.914 -0.006 0.000 2.233 133 V HA -0.260 3.860 4.120 0.000 0.000 0.247 133 V C 2.279 178.414 176.094 0.068 0.000 1.050 133 V CA 1.699 63.999 62.300 0.001 0.000 1.010 133 V CB -0.425 31.369 31.823 -0.048 0.000 0.637 133 V HN 0.105 nan 8.190 nan 0.000 0.444 134 V N 0.002 119.993 119.914 0.128 0.000 2.469 134 V HA -0.291 3.829 4.120 0.000 0.000 0.251 134 V C 2.592 178.754 176.094 0.113 0.000 1.064 134 V CA 2.128 64.535 62.300 0.178 0.000 1.066 134 V CB -0.884 31.034 31.823 0.158 0.000 0.667 134 V HN 0.589 nan 8.190 nan 0.000 0.461 135 A N -0.193 122.671 122.820 0.074 0.000 1.929 135 A HA 0.023 4.343 4.320 0.000 0.000 0.216 135 A C 2.375 179.967 177.584 0.014 0.000 1.176 135 A CA 1.599 53.667 52.037 0.053 0.000 0.628 135 A CB -0.951 18.079 19.000 0.050 0.000 0.816 135 A HN 0.517 nan 8.150 nan 0.000 0.444 136 G N -0.439 108.356 108.800 -0.007 0.000 2.404 136 G HA2 -0.079 3.881 3.960 0.000 0.000 0.215 136 G HA3 -0.079 3.881 3.960 0.000 0.000 0.215 136 G C 1.518 176.325 174.900 -0.155 0.000 1.174 136 G CA 1.185 46.257 45.100 -0.047 0.000 0.780 136 G HN 0.269 nan 8.290 nan 0.000 0.537 137 V N 1.701 121.486 119.914 -0.216 0.000 2.255 137 V HA -0.167 3.953 4.120 0.000 0.000 0.247 137 V C 3.368 179.149 176.094 -0.520 0.000 1.051 137 V CA 2.173 64.140 62.300 -0.556 0.000 1.018 137 V CB -0.946 30.568 31.823 -0.517 0.000 0.641 137 V HN 0.472 nan 8.190 nan 0.000 0.445 138 A N 0.478 123.163 122.820 -0.226 0.000 1.908 138 A HA -0.246 4.074 4.320 0.000 0.000 0.218 138 A C 2.044 179.583 177.584 -0.075 0.000 1.181 138 A CA 2.124 54.095 52.037 -0.111 0.000 0.627 138 A CB -0.685 18.381 19.000 0.110 0.000 0.818 138 A HN 0.635 nan 8.150 nan 0.000 0.445 139 N N 0.574 119.252 118.700 -0.036 0.000 2.142 139 N HA -0.100 4.641 4.740 0.000 0.000 0.186 139 N C 1.926 177.427 175.510 -0.014 0.000 1.023 139 N CA 1.612 54.691 53.050 0.048 0.000 0.852 139 N CB -0.704 37.828 38.487 0.075 0.000 0.998 139 N HN 0.474 nan 8.380 nan 0.000 0.424 140 A N 1.607 124.344 122.820 -0.140 0.000 1.858 140 A HA -0.053 4.267 4.320 0.000 0.000 0.216 140 A C 2.390 179.861 177.584 -0.187 0.000 1.190 140 A CA 0.962 52.913 52.037 -0.142 0.000 0.617 140 A CB -0.962 17.938 19.000 -0.167 0.000 0.827 140 A HN 0.214 nan 8.150 nan 0.000 0.443 141 L N -0.890 120.072 121.223 -0.435 0.000 2.189 141 L HA -0.223 4.117 4.340 0.000 0.000 0.214 141 L C 2.675 179.336 176.870 -0.349 0.000 1.097 141 L CA 1.028 55.501 54.840 -0.611 0.000 0.764 141 L CB -0.217 41.021 42.059 -1.368 0.000 0.900 141 L HN 0.465 nan 8.230 nan 0.000 0.436 142 A N -2.250 120.517 122.820 -0.088 0.000 2.275 142 A HA -0.113 4.207 4.320 0.000 0.000 0.212 142 A C 1.765 179.216 177.584 -0.221 0.000 1.201 142 A CA 0.263 52.411 52.037 0.186 0.000 0.843 142 A CB -0.551 18.649 19.000 0.332 0.000 0.873 142 A HN 0.428 nan 8.150 nan 0.000 0.492 143 H N 1.226 120.109 119.070 -0.312 0.000 2.321 143 H HA -0.122 4.434 4.556 0.000 0.000 0.295 143 H C 1.337 176.509 175.328 -0.259 0.000 1.102 143 H CA 2.084 57.929 56.048 -0.338 0.000 1.266 143 H CB 0.162 29.856 29.762 -0.112 0.000 1.363 143 H HN 0.161 nan 8.280 nan 0.000 0.492 144 K N 0.077 120.318 120.400 -0.266 0.000 2.585 144 K HA -0.122 4.198 4.320 0.000 0.000 0.194 144 K C 0.991 177.411 176.600 -0.300 0.000 1.037 144 K CA 0.581 56.694 56.287 -0.289 0.000 0.964 144 K CB -0.343 32.014 32.500 -0.237 0.000 0.787 144 K HN 0.508 nan 8.250 nan 0.000 0.488 145 Y N -0.527 119.654 120.300 -0.199 0.000 2.509 145 Y HA 0.090 4.640 4.550 0.000 0.000 0.270 145 Y C 1.051 176.970 175.900 0.032 0.000 1.103 145 Y CA -0.282 57.780 58.100 -0.062 0.000 1.278 145 Y CB 0.119 38.569 38.460 -0.017 0.000 1.087 145 Y HN 0.167 nan 8.280 nan 0.000 0.542 146 H N 0.000 119.097 119.070 0.046 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 146 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496