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 3hhc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARGcHIAQFK SLSPQELQAF KRAKDALEES LLLKDCKcRS RLFPRTWDLR DATA SEQUENCE QLQVRERPVA LEAELALTLK VLEATADTDP ALGDVLDQPL HTLHHILSQL DATA SEQUENCE RAcIQXXXXX XXXXXGRLHH WLHRLQEAPK KESPGcLEAS VTFNLFRLLT DATA SEQUENCE RDLNcVASGD LcV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.071 0.000 1.274 1 A CA 0.000 52.077 52.037 0.066 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 R N 0.814 121.372 120.500 0.097 0.000 2.480 2 R HA 0.590 4.930 4.340 -0.000 0.000 0.277 2 R C 1.081 177.457 176.300 0.128 0.000 1.008 2 R CA 1.202 57.359 56.100 0.094 0.000 1.090 2 R CB -0.745 29.606 30.300 0.084 0.000 1.234 2 R HN 2.272 nan 8.270 nan 0.000 0.549 3 G N -2.091 106.781 108.800 0.120 0.000 2.337 3 G HA2 0.267 4.227 3.960 -0.000 0.000 0.298 3 G HA3 0.267 4.227 3.960 -0.000 0.000 0.298 3 G C -1.234 173.629 174.900 -0.062 0.000 1.335 3 G CA -0.051 45.075 45.100 0.044 0.000 0.875 3 G HN 0.621 nan 8.290 nan 0.000 0.579 4 c N 1.210 119.635 118.600 -0.292 0.000 2.192 4 c HA 0.750 5.320 4.570 -0.000 0.000 0.337 4 c C -0.096 173.711 174.090 -0.472 0.000 1.103 4 c CA -0.546 55.632 56.329 -0.251 0.000 1.581 4 c CB -2.166 40.249 42.510 -0.158 0.000 2.070 4 c HN 0.645 nan 8.230 nan 0.000 0.485 5 H N 5.374 124.473 119.070 0.048 0.000 2.569 5 H HA 0.278 4.834 4.556 -0.000 0.000 0.247 5 H C 0.787 176.157 175.328 0.070 0.000 1.346 5 H CA -0.309 55.759 56.048 0.033 0.000 1.502 5 H CB 0.402 30.172 29.762 0.013 0.000 1.512 5 H HN 0.734 nan 8.280 nan 0.000 0.502 6 I N -2.180 118.494 120.570 0.172 0.000 4.227 6 I HA 0.423 4.593 4.170 -0.000 0.000 0.334 6 I C 1.711 177.933 176.117 0.176 0.000 1.341 6 I CA -0.065 61.432 61.300 0.328 0.000 1.123 6 I CB 0.609 38.794 38.000 0.308 0.000 1.097 6 I HN 0.343 nan 8.210 nan 0.000 0.399 7 A N 2.387 125.238 122.820 0.052 0.000 2.125 7 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 7 A C 2.327 179.868 177.584 -0.071 0.000 1.156 7 A CA 1.717 53.761 52.037 0.012 0.000 0.671 7 A CB -0.683 18.325 19.000 0.013 0.000 0.794 7 A HN 0.779 nan 8.150 nan 0.000 0.459 8 Q N -1.710 117.944 119.800 -0.243 0.000 2.488 8 Q HA 0.014 4.354 4.340 -0.000 0.000 0.211 8 Q C 0.545 176.280 176.000 -0.441 0.000 0.967 8 Q CA 0.869 56.436 55.803 -0.393 0.000 0.926 8 Q CB -0.432 27.971 28.738 -0.559 0.000 0.992 8 Q HN 0.688 nan 8.270 nan 0.000 0.506 9 F N 0.481 120.456 119.950 0.042 0.000 2.639 9 F HA 0.351 4.878 4.527 -0.000 0.000 0.302 9 F C 1.559 177.356 175.800 -0.004 0.000 1.097 9 F CA -0.596 57.419 58.000 0.025 0.000 1.294 9 F CB 0.526 39.539 39.000 0.021 0.000 1.027 9 F HN -0.083 nan 8.300 nan 0.000 0.550 10 K N 0.384 120.844 120.400 0.101 0.000 2.062 10 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 10 K C 1.983 178.603 176.600 0.033 0.000 1.051 10 K CA 1.805 58.125 56.287 0.056 0.000 0.941 10 K CB -0.151 32.366 32.500 0.028 0.000 0.719 10 K HN 0.278 nan 8.250 nan 0.000 0.440 11 S N -0.177 115.541 115.700 0.031 0.000 2.526 11 S HA 0.177 4.647 4.470 -0.000 0.000 0.220 11 S C 1.096 175.718 174.600 0.037 0.000 1.017 11 S CA -0.406 57.807 58.200 0.023 0.000 0.930 11 S CB -0.071 63.140 63.200 0.018 0.000 0.856 11 S HN 0.256 nan 8.310 nan 0.000 0.497 12 L N 0.104 121.366 121.223 0.065 0.000 6.079 12 L HA -0.281 4.059 4.340 -0.000 0.000 0.053 12 L C 0.297 177.215 176.870 0.081 0.000 2.483 12 L CA 1.225 56.125 54.840 0.101 0.000 1.581 12 L CB -1.844 40.268 42.059 0.088 0.000 2.843 12 L HN 0.629 nan 8.230 nan 0.000 1.020 13 S N -1.565 114.189 115.700 0.090 0.000 2.606 13 S HA 0.447 4.917 4.470 -0.000 0.000 0.290 13 S C -2.445 172.210 174.600 0.092 0.000 1.103 13 S CA -0.317 57.931 58.200 0.079 0.000 0.870 13 S CB 1.869 65.115 63.200 0.077 0.000 1.077 13 S HN 0.217 nan 8.310 nan 0.000 0.448 14 P HA -0.097 nan 4.420 nan 0.000 0.219 14 P C 1.465 178.814 177.300 0.083 0.000 1.146 14 P CA 1.073 64.220 63.100 0.079 0.000 0.808 14 P CB 0.172 31.907 31.700 0.058 0.000 0.779 15 Q N 1.081 120.924 119.800 0.073 0.000 1.967 15 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 15 Q C 1.976 178.028 176.000 0.086 0.000 0.985 15 Q CA 2.041 57.883 55.803 0.064 0.000 0.839 15 Q CB -0.882 27.886 28.738 0.049 0.000 0.906 15 Q HN 0.256 nan 8.270 nan 0.000 0.423 16 E N 0.231 120.507 120.200 0.127 0.000 2.077 16 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 16 E C 2.205 178.996 176.600 0.319 0.000 0.989 16 E CA 1.345 57.862 56.400 0.196 0.000 0.800 16 E CB -0.315 29.571 29.700 0.309 0.000 0.746 16 E HN 0.373 nan 8.360 nan 0.000 0.452 17 L N 1.091 122.486 121.223 0.287 0.000 2.127 17 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 17 L C 2.621 179.638 176.870 0.244 0.000 1.089 17 L CA 0.889 55.905 54.840 0.294 0.000 0.757 17 L CB -0.474 41.702 42.059 0.196 0.000 0.899 17 L HN 0.159 nan 8.230 nan 0.000 0.434 18 Q N -0.112 119.783 119.800 0.158 0.000 2.079 18 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 18 Q C 2.480 178.530 176.000 0.083 0.000 0.974 18 Q CA 1.742 57.609 55.803 0.107 0.000 0.840 18 Q CB -0.382 28.398 28.738 0.069 0.000 0.898 18 Q HN 0.539 nan 8.270 nan 0.000 0.430 19 A N -0.109 122.735 122.820 0.041 0.000 1.933 19 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 19 A C 1.941 179.469 177.584 -0.094 0.000 1.175 19 A CA 1.010 53.005 52.037 -0.069 0.000 0.628 19 A CB -0.780 18.114 19.000 -0.176 0.000 0.814 19 A HN 0.288 nan 8.150 nan 0.000 0.444 20 F N 0.046 120.029 119.950 0.055 0.000 2.206 20 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 20 F C 2.318 178.160 175.800 0.069 0.000 1.090 20 F CA 1.666 59.701 58.000 0.058 0.000 1.323 20 F CB 0.013 39.051 39.000 0.063 0.000 1.028 20 F HN 0.201 nan 8.300 nan 0.000 0.492 21 K N 0.930 121.482 120.400 0.253 0.000 2.026 21 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 21 K C 2.141 178.807 176.600 0.111 0.000 1.048 21 K CA 1.404 57.794 56.287 0.172 0.000 0.929 21 K CB -0.106 32.478 32.500 0.141 0.000 0.713 21 K HN 0.165 nan 8.250 nan 0.000 0.439 22 R N 0.077 120.625 120.500 0.080 0.000 2.115 22 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 22 R C 2.443 178.770 176.300 0.046 0.000 1.111 22 R CA 1.020 57.150 56.100 0.049 0.000 0.976 22 R CB -0.326 29.990 30.300 0.027 0.000 0.870 22 R HN 0.262 nan 8.270 nan 0.000 0.445 23 A N 1.907 124.756 122.820 0.048 0.000 1.902 23 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 23 A C 2.112 179.740 177.584 0.074 0.000 1.181 23 A CA 1.490 53.553 52.037 0.044 0.000 0.623 23 A CB -0.375 18.640 19.000 0.026 0.000 0.818 23 A HN 0.236 nan 8.150 nan 0.000 0.443 24 K N -0.538 119.931 120.400 0.114 0.000 2.097 24 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 24 K C 1.192 177.848 176.600 0.094 0.000 1.049 24 K CA 1.713 58.071 56.287 0.117 0.000 0.933 24 K CB -0.223 32.366 32.500 0.149 0.000 0.717 24 K HN 0.366 nan 8.250 nan 0.000 0.442 25 D N 0.532 120.979 120.400 0.078 0.000 2.117 25 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 25 D C 1.812 178.143 176.300 0.051 0.000 0.982 25 D CA 1.450 55.486 54.000 0.061 0.000 0.828 25 D CB -0.238 40.590 40.800 0.047 0.000 0.967 25 D HN 0.367 nan 8.370 nan 0.000 0.464 26 A N 0.577 123.422 122.820 0.043 0.000 1.930 26 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 26 A C 2.392 179.995 177.584 0.031 0.000 1.175 26 A CA 0.772 52.828 52.037 0.031 0.000 0.627 26 A CB -0.731 18.282 19.000 0.022 0.000 0.815 26 A HN 0.177 nan 8.150 nan 0.000 0.443 27 L N -0.644 120.601 121.223 0.037 0.000 1.989 27 L HA -0.243 4.096 4.340 -0.000 0.000 0.211 27 L C 2.649 179.541 176.870 0.036 0.000 1.071 27 L CA 1.918 56.774 54.840 0.027 0.000 0.749 27 L CB -0.674 41.401 42.059 0.026 0.000 0.890 27 L HN 0.467 nan 8.230 nan 0.000 0.431 28 E N -0.328 119.914 120.200 0.069 0.000 2.097 28 E HA -0.296 4.053 4.350 -0.000 0.000 0.196 28 E C 2.061 178.705 176.600 0.073 0.000 1.000 28 E CA 1.417 57.879 56.400 0.103 0.000 0.804 28 E CB -0.036 29.751 29.700 0.143 0.000 0.740 28 E HN 0.333 nan 8.360 nan 0.000 0.454 29 E N 0.477 120.708 120.200 0.053 0.000 2.110 29 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 29 E C 2.018 178.636 176.600 0.030 0.000 0.988 29 E CA 1.198 57.621 56.400 0.039 0.000 0.804 29 E CB -0.196 29.522 29.700 0.030 0.000 0.745 29 E HN 0.060 nan 8.360 nan 0.000 0.458 30 S N -1.057 114.657 115.700 0.024 0.000 2.383 30 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 30 S C 1.692 176.301 174.600 0.015 0.000 1.026 30 S CA 0.839 59.047 58.200 0.015 0.000 0.981 30 S CB -0.200 63.004 63.200 0.007 0.000 0.818 30 S HN 0.226 nan 8.310 nan 0.000 0.472 31 L N 1.652 122.888 121.223 0.020 0.000 2.083 31 L HA 0.044 4.384 4.340 -0.000 0.000 0.209 31 L C 2.271 179.163 176.870 0.037 0.000 1.083 31 L CA 1.202 56.054 54.840 0.021 0.000 0.752 31 L CB -0.925 41.149 42.059 0.025 0.000 0.899 31 L HN 0.337 nan 8.230 nan 0.000 0.433 32 L N -0.489 120.761 121.223 0.046 0.000 1.978 32 L HA -0.219 4.121 4.340 -0.000 0.000 0.218 32 L C 1.548 178.436 176.870 0.030 0.000 1.075 32 L CA 1.449 56.315 54.840 0.044 0.000 0.767 32 L CB -0.469 41.614 42.059 0.039 0.000 0.890 32 L HN 0.306 nan 8.230 nan 0.000 0.434 33 L N -1.473 119.764 121.223 0.022 0.000 3.064 33 L HA 0.341 4.681 4.340 -0.000 0.000 0.233 33 L C -0.032 176.845 176.870 0.012 0.000 1.333 33 L CA -0.367 54.482 54.840 0.016 0.000 1.140 33 L CB -0.370 41.697 42.059 0.013 0.000 1.519 33 L HN 0.211 nan 8.230 nan 0.000 0.493 34 K N -1.700 118.707 120.400 0.012 0.000 2.395 34 K HA 0.313 4.632 4.320 -0.000 0.000 0.272 34 K C -1.180 175.423 176.600 0.005 0.000 0.984 34 K CA -0.843 55.447 56.287 0.006 0.000 0.816 34 K CB 0.601 33.102 32.500 0.001 0.000 1.504 34 K HN -0.125 nan 8.250 nan 0.000 0.375 35 D N 2.112 122.511 120.400 -0.001 0.000 2.569 35 D HA 0.070 4.710 4.640 -0.000 0.000 0.254 35 D C 0.396 176.695 176.300 -0.002 0.000 1.274 35 D CA 0.437 54.435 54.000 -0.003 0.000 1.306 35 D CB -1.567 39.227 40.800 -0.010 0.000 1.139 35 D HN 0.724 nan 8.370 nan 0.000 0.511 36 C N 1.205 120.510 119.300 0.007 0.000 0.168 36 C HA -0.263 4.197 4.460 -0.000 0.000 0.017 36 C C 1.150 176.149 174.990 0.015 0.000 0.171 36 C CA 0.205 59.231 59.018 0.014 0.000 0.499 36 C CB -0.660 27.086 27.740 0.010 0.000 3.212 36 C HN 0.556 nan 8.230 nan 0.000 1.118 37 K N -1.412 118.998 120.400 0.018 0.000 2.047 37 K HA 0.607 4.927 4.320 -0.000 0.000 0.244 37 K C -0.228 176.376 176.600 0.007 0.000 1.048 37 K CA -0.183 56.117 56.287 0.022 0.000 0.871 37 K CB 0.099 32.634 32.500 0.058 0.000 1.445 37 K HN 0.837 nan 8.250 nan 0.000 0.514 38 c N 1.163 119.770 118.600 0.012 0.000 2.411 38 c HA 0.422 4.992 4.570 -0.000 0.000 0.358 38 c C 1.626 175.716 174.090 0.001 0.000 1.349 38 c CA -0.653 55.673 56.329 -0.005 0.000 2.326 38 c CB 0.026 42.530 42.510 -0.010 0.000 2.166 38 c HN 0.637 nan 8.230 nan 0.000 0.609 39 R N -0.067 120.426 120.500 -0.011 0.000 2.344 39 R HA 0.288 4.627 4.340 -0.000 0.000 0.209 39 R C -0.015 176.283 176.300 -0.003 0.000 0.886 39 R CA 0.278 56.375 56.100 -0.005 0.000 1.040 39 R CB -0.479 29.814 30.300 -0.012 0.000 1.114 39 R HN 0.639 nan 8.270 nan 0.000 0.547 40 S N 0.276 115.967 115.700 -0.015 0.000 2.618 40 S HA 0.515 4.985 4.470 -0.000 0.000 0.277 40 S C -0.721 173.865 174.600 -0.023 0.000 1.138 40 S CA -0.812 57.380 58.200 -0.014 0.000 0.844 40 S CB 2.667 65.849 63.200 -0.030 0.000 1.127 40 S HN -0.011 nan 8.310 nan 0.000 0.474 41 R N 1.293 121.790 120.500 -0.006 0.000 2.221 41 R HA 0.387 4.727 4.340 -0.000 0.000 0.327 41 R C 0.469 176.713 176.300 -0.094 0.000 1.033 41 R CA -0.304 55.796 56.100 0.000 0.000 0.887 41 R CB 0.456 30.796 30.300 0.068 0.000 1.057 41 R HN 0.543 nan 8.270 nan 0.000 0.455 42 L N 2.253 123.343 121.223 -0.221 0.000 2.162 42 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 42 L C 0.276 176.753 176.870 -0.654 0.000 1.086 42 L CA 1.130 55.623 54.840 -0.578 0.000 0.778 42 L CB 0.163 41.691 42.059 -0.885 0.000 0.928 42 L HN 0.521 nan 8.230 nan 0.000 0.446 43 F N 0.335 120.333 119.950 0.080 0.000 2.449 43 F HA 0.351 4.878 4.527 -0.000 0.000 0.329 43 F C -2.162 173.754 175.800 0.193 0.000 1.245 43 F CA -2.241 55.866 58.000 0.178 0.000 1.193 43 F CB -0.017 39.081 39.000 0.164 0.000 1.425 43 F HN -0.203 nan 8.300 nan 0.000 0.544 44 P HA 0.112 nan 4.420 nan 0.000 0.267 44 P C 0.953 178.431 177.300 0.298 0.000 1.205 44 P CA -0.276 62.987 63.100 0.273 0.000 0.765 44 P CB 0.889 32.750 31.700 0.268 0.000 0.828 45 R N 1.657 122.290 120.500 0.222 0.000 2.152 45 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 45 R C 1.915 178.309 176.300 0.156 0.000 1.117 45 R CA 1.796 58.005 56.100 0.181 0.000 0.981 45 R CB -1.433 28.944 30.300 0.128 0.000 0.870 45 R HN 0.653 nan 8.270 nan 0.000 0.451 46 T N -3.656 110.994 114.554 0.160 0.000 2.867 46 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 46 T C 0.820 175.593 174.700 0.121 0.000 1.057 46 T CA 0.097 62.268 62.100 0.118 0.000 1.136 46 T CB -0.156 68.781 68.868 0.115 0.000 0.874 46 T HN 0.260 nan 8.240 nan 0.000 0.466 47 W N 2.092 123.402 121.300 0.016 0.000 2.287 47 W HA 0.519 5.179 4.660 -0.000 0.000 0.313 47 W C -0.760 175.698 176.519 -0.102 0.000 1.267 47 W CA -0.364 56.947 57.345 -0.057 0.000 1.201 47 W CB 0.686 30.110 29.460 -0.059 0.000 1.196 47 W HN 0.158 nan 8.180 nan 0.000 0.536 48 D N 3.169 123.209 120.400 -0.600 0.000 2.661 48 D HA 0.172 4.812 4.640 -0.000 0.000 0.228 48 D C 0.250 176.030 176.300 -0.867 0.000 1.210 48 D CA -0.623 53.107 54.000 -0.449 0.000 0.826 48 D CB 1.781 42.436 40.800 -0.242 0.000 1.542 48 D HN 0.206 nan 8.370 nan 0.000 0.447 49 L N 1.921 122.873 121.223 -0.452 0.000 2.131 49 L HA 0.069 4.409 4.340 -0.000 0.000 0.210 49 L C 2.160 178.842 176.870 -0.313 0.000 1.092 49 L CA 1.435 56.054 54.840 -0.368 0.000 0.759 49 L CB -0.448 41.544 42.059 -0.111 0.000 0.903 49 L HN 0.469 nan 8.230 nan 0.000 0.435 50 R N -0.964 119.382 120.500 -0.256 0.000 2.193 50 R HA -0.163 4.176 4.340 -0.000 0.000 0.229 50 R C 2.101 178.268 176.300 -0.221 0.000 1.110 50 R CA 0.832 56.819 56.100 -0.188 0.000 0.988 50 R CB -0.311 29.905 30.300 -0.140 0.000 0.871 50 R HN 0.531 nan 8.270 nan 0.000 0.458 51 Q N 0.378 119.973 119.800 -0.341 0.000 2.119 51 Q HA -0.021 4.319 4.340 -0.000 0.000 0.201 51 Q C 0.473 176.315 176.000 -0.263 0.000 0.972 51 Q CA 0.684 56.289 55.803 -0.330 0.000 0.847 51 Q CB -0.013 28.426 28.738 -0.498 0.000 0.903 51 Q HN 0.295 nan 8.270 nan 0.000 0.433 52 L N 1.062 122.113 121.223 -0.287 0.000 2.466 52 L HA 0.089 4.428 4.340 -0.000 0.000 0.257 52 L C 0.459 177.270 176.870 -0.098 0.000 1.189 52 L CA -0.453 54.292 54.840 -0.158 0.000 0.813 52 L CB 0.279 42.265 42.059 -0.122 0.000 1.118 52 L HN 0.112 nan 8.230 nan 0.000 0.471 53 Q N -0.329 119.441 119.800 -0.049 0.000 2.417 53 Q HA 0.054 4.394 4.340 -0.000 0.000 0.241 53 Q C 1.230 177.216 176.000 -0.023 0.000 1.008 53 Q CA -0.319 55.464 55.803 -0.033 0.000 0.901 53 Q CB 1.440 30.170 28.738 -0.014 0.000 1.259 53 Q HN 0.591 nan 8.270 nan 0.000 0.489 54 V N 0.140 120.042 119.914 -0.020 0.000 2.392 54 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 54 V C 1.888 177.983 176.094 0.001 0.000 1.059 54 V CA 2.023 64.315 62.300 -0.013 0.000 1.051 54 V CB -0.889 30.927 31.823 -0.012 0.000 0.658 54 V HN 0.829 nan 8.190 nan 0.000 0.455 55 R N 0.467 120.971 120.500 0.007 0.000 2.280 55 R HA 0.004 4.344 4.340 -0.000 0.000 0.207 55 R C 1.388 177.706 176.300 0.030 0.000 1.043 55 R CA 1.286 57.395 56.100 0.016 0.000 1.006 55 R CB -0.602 29.707 30.300 0.015 0.000 0.885 55 R HN 0.561 nan 8.270 nan 0.000 0.467 56 E N 0.973 121.194 120.200 0.035 0.000 2.489 56 E HA 0.137 4.487 4.350 -0.000 0.000 0.204 56 E C 1.718 178.364 176.600 0.076 0.000 1.006 56 E CA -0.020 56.417 56.400 0.062 0.000 0.936 56 E CB 0.262 30.005 29.700 0.072 0.000 1.002 56 E HN 0.363 nan 8.360 nan 0.000 0.488 57 R N 0.848 121.375 120.500 0.046 0.000 2.081 57 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 57 R C -0.606 175.738 176.300 0.074 0.000 1.131 57 R CA 1.351 57.479 56.100 0.047 0.000 0.960 57 R CB -1.191 29.113 30.300 0.006 0.000 0.856 57 R HN 0.089 nan 8.270 nan 0.000 0.436 58 P HA -0.142 nan 4.420 nan 0.000 0.215 58 P C 1.348 178.697 177.300 0.081 0.000 1.153 58 P CA 1.121 64.255 63.100 0.056 0.000 0.853 58 P CB 0.033 31.756 31.700 0.039 0.000 0.788 59 V N 0.186 120.157 119.914 0.096 0.000 2.295 59 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 59 V C 2.500 178.707 176.094 0.188 0.000 1.049 59 V CA 2.294 64.664 62.300 0.117 0.000 1.024 59 V CB -1.761 30.131 31.823 0.115 0.000 0.648 59 V HN 0.106 nan 8.190 nan 0.000 0.447 60 A N -0.137 122.839 122.820 0.260 0.000 1.883 60 A HA -0.184 4.135 4.320 -0.000 0.000 0.217 60 A C 2.282 180.140 177.584 0.457 0.000 1.186 60 A CA 1.936 54.258 52.037 0.475 0.000 0.624 60 A CB -0.628 18.606 19.000 0.389 0.000 0.822 60 A HN 0.426 nan 8.150 nan 0.000 0.444 61 L N -0.105 121.271 121.223 0.255 0.000 2.083 61 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 61 L C 2.230 179.180 176.870 0.133 0.000 1.083 61 L CA 2.665 57.614 54.840 0.183 0.000 0.752 61 L CB -0.895 41.216 42.059 0.087 0.000 0.899 61 L HN 0.672 nan 8.230 nan 0.000 0.433 62 E N -0.348 119.916 120.200 0.107 0.000 2.051 62 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 62 E C 2.130 178.757 176.600 0.044 0.000 0.991 62 E CA 1.365 57.797 56.400 0.054 0.000 0.799 62 E CB 0.048 29.775 29.700 0.046 0.000 0.748 62 E HN 0.603 nan 8.360 nan 0.000 0.449 63 A N 1.078 123.942 122.820 0.073 0.000 1.873 63 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 63 A C 2.062 179.618 177.584 -0.047 0.000 1.186 63 A CA 1.644 53.666 52.037 -0.025 0.000 0.616 63 A CB -0.610 18.341 19.000 -0.081 0.000 0.823 63 A HN 0.398 nan 8.150 nan 0.000 0.442 64 E N -0.393 119.866 120.200 0.099 0.000 2.085 64 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 64 E C 1.978 178.633 176.600 0.091 0.000 0.994 64 E CA 1.244 57.770 56.400 0.211 0.000 0.801 64 E CB -0.178 29.798 29.700 0.460 0.000 0.743 64 E HN 0.614 nan 8.360 nan 0.000 0.453 65 L N 0.036 121.281 121.223 0.036 0.000 2.005 65 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 65 L C 2.526 179.363 176.870 -0.056 0.000 1.072 65 L CA 1.279 56.099 54.840 -0.034 0.000 0.744 65 L CB -0.359 41.669 42.059 -0.052 0.000 0.895 65 L HN 0.206 nan 8.230 nan 0.000 0.433 66 A N -0.307 122.484 122.820 -0.049 0.000 1.940 66 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 66 A C 2.231 179.777 177.584 -0.065 0.000 1.176 66 A CA 1.681 53.680 52.037 -0.063 0.000 0.631 66 A CB -0.795 18.176 19.000 -0.049 0.000 0.814 66 A HN 0.527 nan 8.150 nan 0.000 0.446 67 L N -0.746 120.444 121.223 -0.055 0.000 1.970 67 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 67 L C 2.879 179.735 176.870 -0.022 0.000 1.071 67 L CA 2.409 57.219 54.840 -0.051 0.000 0.751 67 L CB -0.536 41.494 42.059 -0.049 0.000 0.889 67 L HN 0.523 nan 8.230 nan 0.000 0.432 68 T N -0.818 113.737 114.554 0.003 0.000 2.746 68 T HA -0.223 4.126 4.350 -0.000 0.000 0.267 68 T C 1.852 176.516 174.700 -0.058 0.000 1.039 68 T CA 1.529 63.616 62.100 -0.022 0.000 1.142 68 T CB -0.263 68.569 68.868 -0.061 0.000 0.866 68 T HN 0.247 nan 8.240 nan 0.000 0.444 69 L N 0.925 122.093 121.223 -0.093 0.000 2.265 69 L HA 0.152 4.491 4.340 -0.000 0.000 0.215 69 L C 2.272 179.071 176.870 -0.118 0.000 1.117 69 L CA 1.814 56.563 54.840 -0.153 0.000 0.782 69 L CB -0.767 41.136 42.059 -0.259 0.000 0.914 69 L HN 0.295 nan 8.230 nan 0.000 0.441 70 K N -1.477 118.878 120.400 -0.076 0.000 2.078 70 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 70 K C 1.910 178.485 176.600 -0.042 0.000 1.043 70 K CA 1.170 57.428 56.287 -0.049 0.000 0.960 70 K CB -0.014 32.458 32.500 -0.047 0.000 0.761 70 K HN 0.174 nan 8.250 nan 0.000 0.448 71 V N 2.484 122.372 119.914 -0.044 0.000 2.380 71 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 71 V C 2.366 178.438 176.094 -0.036 0.000 1.063 71 V CA 1.620 63.896 62.300 -0.040 0.000 1.055 71 V CB -0.394 31.406 31.823 -0.037 0.000 0.657 71 V HN 0.338 nan 8.190 nan 0.000 0.455 72 L N -0.769 120.432 121.223 -0.037 0.000 2.056 72 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 72 L C 2.770 179.624 176.870 -0.027 0.000 1.078 72 L CA 1.308 56.130 54.840 -0.030 0.000 0.749 72 L CB -0.686 41.357 42.059 -0.027 0.000 0.901 72 L HN 0.314 nan 8.230 nan 0.000 0.433 73 E N 0.432 120.616 120.200 -0.028 0.000 2.097 73 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 73 E C 2.230 178.822 176.600 -0.013 0.000 1.000 73 E CA 1.529 57.922 56.400 -0.012 0.000 0.804 73 E CB -0.182 29.523 29.700 0.009 0.000 0.740 73 E HN 0.470 nan 8.360 nan 0.000 0.454 74 A N 0.757 123.565 122.820 -0.019 0.000 1.865 74 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 74 A C 2.507 180.080 177.584 -0.019 0.000 1.191 74 A CA 2.296 54.322 52.037 -0.020 0.000 0.623 74 A CB -1.045 17.940 19.000 -0.026 0.000 0.826 74 A HN 0.261 nan 8.150 nan 0.000 0.444 75 T N 0.474 115.015 114.554 -0.022 0.000 2.665 75 T HA -0.105 4.244 4.350 -0.000 0.000 0.268 75 T C 2.091 176.781 174.700 -0.015 0.000 1.035 75 T CA 1.805 63.893 62.100 -0.020 0.000 1.151 75 T CB -0.524 68.331 68.868 -0.021 0.000 0.862 75 T HN 0.630 nan 8.240 nan 0.000 0.438 76 A N 1.077 123.888 122.820 -0.016 0.000 2.225 76 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 76 A C 1.985 179.562 177.584 -0.012 0.000 1.164 76 A CA 1.311 53.340 52.037 -0.014 0.000 0.710 76 A CB -0.321 18.668 19.000 -0.018 0.000 0.780 76 A HN 0.382 nan 8.150 nan 0.000 0.473 77 D N -1.660 118.733 120.400 -0.012 0.000 2.323 77 D HA -0.008 4.632 4.640 -0.000 0.000 0.218 77 D C 1.699 177.993 176.300 -0.009 0.000 0.973 77 D CA 1.353 55.347 54.000 -0.010 0.000 0.890 77 D CB 0.107 40.901 40.800 -0.010 0.000 1.011 77 D HN 0.344 nan 8.370 nan 0.000 0.499 78 T N 0.140 114.688 114.554 -0.011 0.000 2.851 78 T HA -0.085 4.265 4.350 -0.000 0.000 0.262 78 T C 0.715 175.410 174.700 -0.009 0.000 1.043 78 T CA 0.730 62.824 62.100 -0.011 0.000 1.140 78 T CB 0.253 69.113 68.868 -0.013 0.000 0.872 78 T HN -0.064 nan 8.240 nan 0.000 0.446 79 D N 1.099 121.493 120.400 -0.009 0.000 2.458 79 D HA 0.266 4.906 4.640 -0.000 0.000 0.258 79 D C -2.139 174.157 176.300 -0.006 0.000 1.134 79 D CA -2.415 51.581 54.000 -0.006 0.000 0.915 79 D CB 1.541 42.337 40.800 -0.006 0.000 1.028 79 D HN -0.010 nan 8.370 nan 0.000 0.508 80 P HA -0.088 nan 4.420 nan 0.000 0.218 80 P C 1.156 178.455 177.300 -0.003 0.000 1.148 80 P CA 0.940 64.038 63.100 -0.004 0.000 0.822 80 P CB 0.335 32.033 31.700 -0.003 0.000 0.784 81 A N -0.734 122.085 122.820 -0.002 0.000 1.933 81 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 81 A C 2.072 179.655 177.584 -0.001 0.000 1.175 81 A CA 1.362 53.398 52.037 -0.001 0.000 0.628 81 A CB -1.556 17.444 19.000 0.000 0.000 0.814 81 A HN 0.138 nan 8.150 nan 0.000 0.444 82 L N -0.208 121.014 121.223 -0.002 0.000 2.217 82 L HA 0.078 4.418 4.340 -0.000 0.000 0.211 82 L C 2.357 179.223 176.870 -0.006 0.000 1.107 82 L CA 1.660 56.499 54.840 -0.003 0.000 0.783 82 L CB -0.843 41.215 42.059 -0.003 0.000 0.919 82 L HN 0.326 nan 8.230 nan 0.000 0.442 83 G N -1.585 107.210 108.800 -0.007 0.000 2.484 83 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 83 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 83 G C 1.051 175.946 174.900 -0.009 0.000 1.130 83 G CA 0.673 45.767 45.100 -0.010 0.000 0.784 83 G HN 0.372 nan 8.290 nan 0.000 0.543 84 D N -0.391 120.005 120.400 -0.006 0.000 2.317 84 D HA 0.034 4.673 4.640 -0.000 0.000 0.211 84 D C 2.447 178.741 176.300 -0.010 0.000 0.966 84 D CA 0.255 54.252 54.000 -0.004 0.000 0.876 84 D CB 0.434 41.233 40.800 -0.002 0.000 0.927 84 D HN 0.273 nan 8.370 nan 0.000 0.519 85 V N 0.084 119.989 119.914 -0.015 0.000 2.795 85 V HA 0.006 4.126 4.120 -0.000 0.000 0.243 85 V C 1.994 178.062 176.094 -0.043 0.000 1.069 85 V CA 0.399 62.684 62.300 -0.024 0.000 1.089 85 V CB 0.061 31.877 31.823 -0.013 0.000 0.756 85 V HN 0.203 nan 8.190 nan 0.000 0.471 86 L N 0.573 121.776 121.223 -0.033 0.000 2.465 86 L HA -0.073 4.267 4.340 -0.000 0.000 0.224 86 L C 2.192 179.028 176.870 -0.056 0.000 1.145 86 L CA 1.505 56.319 54.840 -0.042 0.000 0.834 86 L CB -1.129 40.916 42.059 -0.022 0.000 0.944 86 L HN 0.509 nan 8.230 nan 0.000 0.451 87 D N 0.043 120.420 120.400 -0.038 0.000 2.156 87 D HA -0.293 4.347 4.640 -0.000 0.000 0.190 87 D C 1.866 178.171 176.300 0.008 0.000 0.998 87 D CA 1.825 55.815 54.000 -0.017 0.000 0.842 87 D CB 0.408 41.221 40.800 0.021 0.000 0.974 87 D HN 0.204 nan 8.370 nan 0.000 0.447 88 Q N 0.245 120.053 119.800 0.013 0.000 2.084 88 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 88 Q C -1.057 174.901 176.000 -0.070 0.000 0.978 88 Q CA 1.729 57.553 55.803 0.036 0.000 0.844 88 Q CB -1.041 27.677 28.738 -0.032 0.000 0.898 88 Q HN 0.291 nan 8.270 nan 0.000 0.426 89 P HA -0.199 nan 4.420 nan 0.000 0.215 89 P C 0.984 178.255 177.300 -0.048 0.000 1.163 89 P CA 1.285 64.072 63.100 -0.522 0.000 0.894 89 P CB -0.146 31.214 31.700 -0.567 0.000 0.791 90 L N -1.924 119.283 121.223 -0.026 0.000 2.081 90 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 90 L C 2.712 179.632 176.870 0.084 0.000 1.080 90 L CA 1.562 56.400 54.840 -0.004 0.000 0.754 90 L CB -1.126 40.892 42.059 -0.068 0.000 0.893 90 L HN 0.187 nan 8.230 nan 0.000 0.433 91 H N -0.474 118.678 119.070 0.137 0.000 2.321 91 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 91 H C 2.368 177.811 175.328 0.192 0.000 1.087 91 H CA 2.011 58.157 56.048 0.163 0.000 1.319 91 H CB -0.330 29.474 29.762 0.071 0.000 1.379 91 H HN 0.309 nan 8.280 nan 0.000 0.501 92 T N 1.653 116.380 114.554 0.288 0.000 2.708 92 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 92 T C 2.232 177.093 174.700 0.267 0.000 1.037 92 T CA 0.780 63.063 62.100 0.305 0.000 1.146 92 T CB -0.432 68.646 68.868 0.349 0.000 0.865 92 T HN 0.024 nan 8.240 nan 0.000 0.435 93 L N 0.560 121.922 121.223 0.231 0.000 2.042 93 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 93 L C 2.176 179.035 176.870 -0.017 0.000 1.076 93 L CA 1.830 56.711 54.840 0.069 0.000 0.749 93 L CB -0.804 41.274 42.059 0.032 0.000 0.893 93 L HN 0.400 nan 8.230 nan 0.000 0.432 94 H N -3.049 116.068 119.070 0.077 0.000 2.357 94 H HA -0.183 4.372 4.556 -0.000 0.000 0.301 94 H C 2.192 177.569 175.328 0.082 0.000 1.082 94 H CA 1.627 57.714 56.048 0.064 0.000 1.342 94 H CB 0.064 29.874 29.762 0.081 0.000 1.389 94 H HN 0.455 nan 8.280 nan 0.000 0.511 95 H N 0.759 119.935 119.070 0.177 0.000 2.352 95 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 95 H C 2.158 177.498 175.328 0.019 0.000 1.097 95 H CA 1.889 58.019 56.048 0.138 0.000 1.311 95 H CB -0.278 29.602 29.762 0.196 0.000 1.377 95 H HN 0.549 nan 8.280 nan 0.000 0.504 96 I N -2.026 118.407 120.570 -0.227 0.000 2.546 96 I HA -0.123 4.047 4.170 -0.000 0.000 0.255 96 I C 2.128 178.057 176.117 -0.312 0.000 1.163 96 I CA 1.163 62.092 61.300 -0.619 0.000 1.457 96 I CB -0.336 37.181 38.000 -0.805 0.000 1.092 96 I HN 0.265 nan 8.210 nan 0.000 0.434 97 L N 0.596 121.726 121.223 -0.154 0.000 2.056 97 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 97 L C 2.834 179.679 176.870 -0.043 0.000 1.078 97 L CA 1.815 56.609 54.840 -0.077 0.000 0.749 97 L CB -0.206 41.837 42.059 -0.027 0.000 0.901 97 L HN 0.432 nan 8.230 nan 0.000 0.433 98 S N -0.876 114.809 115.700 -0.026 0.000 2.348 98 S HA -0.231 4.239 4.470 -0.000 0.000 0.221 98 S C 1.911 176.488 174.600 -0.038 0.000 1.033 98 S CA 1.223 59.417 58.200 -0.010 0.000 1.010 98 S CB -0.079 63.133 63.200 0.021 0.000 0.891 98 S HN 0.430 nan 8.310 nan 0.000 0.442 99 Q N 0.526 120.263 119.800 -0.105 0.000 2.061 99 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 99 Q C 2.282 178.285 176.000 0.005 0.000 0.984 99 Q CA 1.364 57.152 55.803 -0.026 0.000 0.846 99 Q CB -0.961 27.811 28.738 0.057 0.000 0.902 99 Q HN 0.554 nan 8.270 nan 0.000 0.421 100 L N 1.117 122.320 121.223 -0.035 0.000 2.012 100 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 100 L C 2.386 179.255 176.870 -0.001 0.000 1.073 100 L CA 1.767 56.596 54.840 -0.018 0.000 0.748 100 L CB -0.308 41.723 42.059 -0.047 0.000 0.891 100 L HN 0.084 nan 8.230 nan 0.000 0.431 101 R N -0.598 119.901 120.500 -0.002 0.000 2.117 101 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 101 R C 2.085 178.392 176.300 0.012 0.000 1.143 101 R CA 1.263 57.369 56.100 0.009 0.000 0.968 101 R CB -0.672 29.636 30.300 0.013 0.000 0.863 101 R HN 0.539 nan 8.270 nan 0.000 0.444 102 A N -0.109 122.719 122.820 0.014 0.000 2.168 102 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 102 A C 1.859 179.446 177.584 0.004 0.000 1.152 102 A CA 0.720 52.766 52.037 0.015 0.000 0.716 102 A CB -0.216 18.801 19.000 0.028 0.000 0.794 102 A HN 0.401 nan 8.150 nan 0.000 0.465 103 c N -0.411 118.191 118.600 0.004 0.000 2.696 103 c HA 0.453 5.023 4.570 -0.000 0.000 0.264 103 c C 0.980 175.072 174.090 0.003 0.000 1.288 103 c CA -0.388 55.939 56.329 -0.003 0.000 1.717 103 c CB -1.639 40.872 42.510 0.002 0.000 1.893 103 c HN 0.518 nan 8.230 nan 0.000 0.577 104 I N -0.867 119.709 120.570 0.010 0.000 3.445 104 I HA 0.450 4.620 4.170 -0.000 0.000 0.303 104 I C -0.655 175.471 176.117 0.014 0.000 1.129 104 I CA -0.704 60.604 61.300 0.015 0.000 0.989 104 I CB 0.786 38.800 38.000 0.022 0.000 1.314 104 I HN -0.107 nan 8.210 nan 0.000 0.488 117 R N 0.658 121.257 120.500 0.164 0.000 2.328 117 R HA 0.325 4.665 4.340 -0.000 0.000 0.207 117 R C 2.109 178.642 176.300 0.390 0.000 1.056 117 R CA 1.146 57.389 56.100 0.239 0.000 1.016 117 R CB -0.204 30.184 30.300 0.147 0.000 0.872 117 R HN 0.389 nan 8.270 nan 0.000 0.471 118 L N 0.188 121.616 121.223 0.341 0.000 2.102 118 L HA 0.011 4.351 4.340 -0.000 0.000 0.202 118 L C 2.431 179.540 176.870 0.398 0.000 1.076 118 L CA 1.772 56.856 54.840 0.408 0.000 0.761 118 L CB -0.575 41.661 42.059 0.295 0.000 0.921 118 L HN 0.241 nan 8.230 nan 0.000 0.444 119 H N -1.594 117.616 119.070 0.233 0.000 2.321 119 H HA -0.313 4.243 4.556 -0.000 0.000 0.295 119 H C 2.290 177.735 175.328 0.195 0.000 1.102 119 H CA 2.419 58.572 56.048 0.175 0.000 1.266 119 H CB -0.108 29.724 29.762 0.116 0.000 1.363 119 H HN 0.639 nan 8.280 nan 0.000 0.492 120 H N -1.439 117.805 119.070 0.290 0.000 2.357 120 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 120 H C 2.125 177.551 175.328 0.163 0.000 1.082 120 H CA 1.861 58.041 56.048 0.219 0.000 1.342 120 H CB -0.578 29.320 29.762 0.227 0.000 1.389 120 H HN 0.554 nan 8.280 nan 0.000 0.511 121 W N 1.456 122.773 121.300 0.027 0.000 2.333 121 W HA -0.190 4.470 4.660 -0.000 0.000 0.316 121 W C 1.649 177.988 176.519 -0.300 0.000 1.215 121 W CA 2.149 59.351 57.345 -0.238 0.000 1.278 121 W CB -0.507 28.721 29.460 -0.387 0.000 1.154 121 W HN 0.371 nan 8.180 nan 0.000 0.486 122 L N -0.922 120.202 121.223 -0.165 0.000 2.622 122 L HA 0.017 4.357 4.340 -0.000 0.000 0.233 122 L C 2.260 178.922 176.870 -0.347 0.000 1.156 122 L CA 2.093 56.711 54.840 -0.370 0.000 0.866 122 L CB -1.912 40.095 42.059 -0.086 0.000 0.980 122 L HN 0.271 nan 8.230 nan 0.000 0.448 123 H N 0.874 119.692 119.070 -0.420 0.000 2.399 123 H HA 0.052 4.607 4.556 -0.000 0.000 0.300 123 H C 2.145 177.220 175.328 -0.421 0.000 1.048 123 H CA 0.949 56.757 56.048 -0.401 0.000 1.370 123 H CB 0.338 29.865 29.762 -0.392 0.000 1.428 123 H HN 0.391 nan 8.280 nan 0.000 0.534 124 R N 0.506 120.654 120.500 -0.588 0.000 2.148 124 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 124 R C 2.342 178.283 176.300 -0.598 0.000 1.103 124 R CA 0.742 56.487 56.100 -0.592 0.000 0.983 124 R CB 0.090 30.082 30.300 -0.513 0.000 0.874 124 R HN 0.327 nan 8.270 nan 0.000 0.451 125 L N 0.008 120.814 121.223 -0.694 0.000 2.131 125 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 125 L C 2.692 179.281 176.870 -0.468 0.000 1.087 125 L CA 0.759 55.204 54.840 -0.658 0.000 0.767 125 L CB -0.486 41.057 42.059 -0.859 0.000 0.917 125 L HN 0.281 nan 8.230 nan 0.000 0.441 126 Q N 0.684 120.218 119.800 -0.444 0.000 2.230 126 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 126 Q C 1.427 177.231 176.000 -0.327 0.000 0.963 126 Q CA 1.372 56.977 55.803 -0.330 0.000 0.866 126 Q CB 0.331 28.902 28.738 -0.278 0.000 0.931 126 Q HN 0.377 nan 8.270 nan 0.000 0.452 127 E N -0.850 119.086 120.200 -0.439 0.000 2.474 127 E HA 0.162 4.511 4.350 -0.000 0.000 0.195 127 E C 1.128 177.549 176.600 -0.299 0.000 1.039 127 E CA 0.475 56.643 56.400 -0.387 0.000 0.881 127 E CB 0.238 29.602 29.700 -0.561 0.000 0.970 127 E HN 0.375 nan 8.360 nan 0.000 0.486 128 A N 1.232 123.870 122.820 -0.304 0.000 1.872 128 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 128 A C -0.455 177.018 177.584 -0.184 0.000 1.187 128 A CA 0.675 52.558 52.037 -0.257 0.000 0.614 128 A CB -1.297 17.520 19.000 -0.304 0.000 0.826 128 A HN 0.188 nan 8.150 nan 0.000 0.442 129 P HA -0.116 nan 4.420 nan 0.000 0.229 129 P C 0.376 177.615 177.300 -0.102 0.000 1.150 129 P CA 1.362 64.390 63.100 -0.121 0.000 0.765 129 P CB -0.112 31.522 31.700 -0.110 0.000 0.783 130 K N -1.728 118.604 120.400 -0.112 0.000 2.592 130 K HA 0.288 4.608 4.320 -0.000 0.000 0.203 130 K C 1.114 177.660 176.600 -0.089 0.000 1.070 130 K CA -0.391 55.842 56.287 -0.090 0.000 1.062 130 K CB 0.570 33.019 32.500 -0.085 0.000 0.814 130 K HN -0.072 nan 8.250 nan 0.000 0.502 131 K N 0.622 120.961 120.400 -0.101 0.000 2.550 131 K HA 0.142 4.462 4.320 -0.000 0.000 0.205 131 K C -0.430 176.121 176.600 -0.081 0.000 1.429 131 K CA 0.084 56.316 56.287 -0.092 0.000 0.997 131 K CB 0.910 33.340 32.500 -0.117 0.000 1.328 131 K HN 0.021 nan 8.250 nan 0.000 0.546 132 E N 1.317 121.463 120.200 -0.090 0.000 2.235 132 E HA 0.167 4.516 4.350 -0.000 0.000 0.265 132 E C -0.746 175.816 176.600 -0.064 0.000 0.940 132 E CA -0.422 55.932 56.400 -0.076 0.000 0.819 132 E CB 1.979 31.624 29.700 -0.092 0.000 1.206 132 E HN 0.247 nan 8.360 nan 0.000 0.409 133 S N 0.509 116.179 115.700 -0.051 0.000 2.592 133 S HA 0.178 4.648 4.470 -0.000 0.000 0.271 133 S C -1.948 172.623 174.600 -0.048 0.000 1.326 133 S CA -1.021 57.154 58.200 -0.043 0.000 1.024 133 S CB 1.043 64.224 63.200 -0.031 0.000 0.921 133 S HN 0.168 nan 8.310 nan 0.000 0.527 134 P HA 0.010 nan 4.420 nan 0.000 0.219 134 P C 1.540 178.812 177.300 -0.046 0.000 1.146 134 P CA 1.397 64.470 63.100 -0.044 0.000 0.808 134 P CB -0.355 31.324 31.700 -0.036 0.000 0.779 135 G N -1.121 107.655 108.800 -0.040 0.000 2.408 135 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.215 135 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.215 135 G C 1.769 176.636 174.900 -0.055 0.000 1.156 135 G CA 0.647 45.723 45.100 -0.041 0.000 0.793 135 G HN 0.331 nan 8.290 nan 0.000 0.535 136 c N 0.284 118.854 118.600 -0.050 0.000 2.453 136 c HA 0.089 4.659 4.570 -0.000 0.000 0.277 136 c C 2.711 176.755 174.090 -0.077 0.000 1.262 136 c CA 0.589 56.885 56.329 -0.056 0.000 1.718 136 c CB -0.923 41.558 42.510 -0.047 0.000 2.031 136 c HN 0.277 nan 8.230 nan 0.000 0.480 137 L N 1.028 122.207 121.223 -0.074 0.000 1.994 137 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 137 L C 2.572 179.397 176.870 -0.074 0.000 1.071 137 L CA 2.264 57.062 54.840 -0.069 0.000 0.745 137 L CB -1.935 40.083 42.059 -0.068 0.000 0.892 137 L HN 0.547 nan 8.230 nan 0.000 0.431 138 E N -0.593 119.555 120.200 -0.086 0.000 2.267 138 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 138 E C 2.012 178.499 176.600 -0.188 0.000 0.998 138 E CA 1.020 57.360 56.400 -0.101 0.000 0.830 138 E CB 0.279 29.932 29.700 -0.079 0.000 0.751 138 E HN 0.468 nan 8.360 nan 0.000 0.491 139 A N -0.061 122.605 122.820 -0.256 0.000 1.871 139 A HA -0.015 4.305 4.320 -0.000 0.000 0.211 139 A C 2.307 179.508 177.584 -0.639 0.000 1.207 139 A CA 0.951 52.645 52.037 -0.572 0.000 0.620 139 A CB -0.374 18.355 19.000 -0.452 0.000 0.860 139 A HN 0.200 nan 8.150 nan 0.000 0.450 140 S N -0.069 115.496 115.700 -0.226 0.000 2.387 140 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 140 S C 1.931 176.622 174.600 0.152 0.000 1.035 140 S CA 1.866 60.105 58.200 0.064 0.000 1.014 140 S CB -0.600 62.696 63.200 0.160 0.000 0.836 140 S HN 0.884 nan 8.310 nan 0.000 0.466 141 V N -1.385 118.562 119.914 0.055 0.000 3.129 141 V HA 0.059 4.179 4.120 -0.000 0.000 0.259 141 V C 1.828 177.854 176.094 -0.113 0.000 1.116 141 V CA 1.447 63.722 62.300 -0.042 0.000 1.127 141 V CB -1.083 30.745 31.823 0.009 0.000 0.742 141 V HN 0.296 nan 8.190 nan 0.000 0.474 142 T N 0.778 115.241 114.554 -0.151 0.000 2.809 142 T HA 0.130 4.479 4.350 -0.000 0.000 0.260 142 T C 1.527 176.281 174.700 0.089 0.000 1.039 142 T CA 1.808 63.858 62.100 -0.084 0.000 1.141 142 T CB -0.412 68.356 68.868 -0.167 0.000 0.869 142 T HN 0.578 nan 8.240 nan 0.000 0.437 143 F N 1.420 121.388 119.950 0.029 0.000 2.234 143 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 143 F C 2.371 178.180 175.800 0.015 0.000 1.087 143 F CA 0.424 58.445 58.000 0.035 0.000 1.340 143 F CB -0.165 38.870 39.000 0.058 0.000 1.031 143 F HN 0.169 nan 8.300 nan 0.000 0.500 144 N N 0.760 119.516 118.700 0.095 0.000 2.412 144 N HA -0.021 4.718 4.740 -0.000 0.000 0.184 144 N C 1.683 177.114 175.510 -0.131 0.000 1.101 144 N CA 0.056 53.047 53.050 -0.099 0.000 0.881 144 N CB 0.013 38.166 38.487 -0.557 0.000 0.969 144 N HN 0.227 nan 8.380 nan 0.000 0.459 145 L N -0.339 120.849 121.223 -0.059 0.000 1.963 145 L HA -0.241 4.099 4.340 -0.000 0.000 0.220 145 L C 1.891 178.732 176.870 -0.049 0.000 1.076 145 L CA 1.815 56.617 54.840 -0.064 0.000 0.772 145 L CB -0.594 41.479 42.059 0.023 0.000 0.892 145 L HN 0.262 nan 8.230 nan 0.000 0.435 146 F N 0.644 120.548 119.950 -0.077 0.000 2.091 146 F HA -0.309 4.218 4.527 -0.000 0.000 0.299 146 F C 2.825 178.578 175.800 -0.079 0.000 1.103 146 F CA 2.146 60.101 58.000 -0.075 0.000 1.228 146 F CB -0.369 38.619 39.000 -0.021 0.000 0.984 146 F HN 0.003 nan 8.300 nan 0.000 0.477 147 R N 0.457 121.030 120.500 0.122 0.000 2.105 147 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 147 R C 2.371 178.596 176.300 -0.125 0.000 1.135 147 R CA 1.815 57.928 56.100 0.022 0.000 0.967 147 R CB -0.586 29.775 30.300 0.102 0.000 0.861 147 R HN 0.588 nan 8.270 nan 0.000 0.442 148 L N 0.315 121.445 121.223 -0.155 0.000 2.072 148 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 148 L C 1.951 178.685 176.870 -0.226 0.000 1.079 148 L CA 1.140 55.880 54.840 -0.167 0.000 0.752 148 L CB -0.040 41.903 42.059 -0.193 0.000 0.906 148 L HN 0.257 nan 8.230 nan 0.000 0.436 149 L N -0.715 120.308 121.223 -0.332 0.000 2.156 149 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 149 L C 2.478 179.130 176.870 -0.363 0.000 1.095 149 L CA 1.508 56.113 54.840 -0.391 0.000 0.770 149 L CB -0.697 41.031 42.059 -0.552 0.000 0.914 149 L HN 0.505 nan 8.230 nan 0.000 0.439 150 T N -2.999 111.268 114.554 -0.480 0.000 3.146 150 T HA -0.060 4.289 4.350 -0.000 0.000 0.235 150 T C 1.929 176.490 174.700 -0.231 0.000 0.985 150 T CA 0.202 62.048 62.100 -0.424 0.000 1.265 150 T CB -0.139 68.277 68.868 -0.753 0.000 0.946 150 T HN 0.044 nan 8.240 nan 0.000 0.418 151 R N 1.212 121.591 120.500 -0.200 0.000 2.055 151 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 151 R C 2.072 178.334 176.300 -0.063 0.000 1.143 151 R CA 1.865 57.914 56.100 -0.085 0.000 0.945 151 R CB -0.500 29.783 30.300 -0.029 0.000 0.841 151 R HN 0.305 nan 8.270 nan 0.000 0.429 152 D N 0.562 120.925 120.400 -0.062 0.000 2.097 152 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 152 D C 1.838 178.117 176.300 -0.035 0.000 0.989 152 D CA 0.986 54.969 54.000 -0.028 0.000 0.827 152 D CB -0.325 40.475 40.800 -0.000 0.000 0.966 152 D HN 0.155 nan 8.370 nan 0.000 0.456 153 L N 1.282 122.464 121.223 -0.068 0.000 2.017 153 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 153 L C 1.741 178.599 176.870 -0.020 0.000 1.073 153 L CA 1.816 56.622 54.840 -0.056 0.000 0.745 153 L CB -1.045 40.956 42.059 -0.098 0.000 0.894 153 L HN -0.017 nan 8.230 nan 0.000 0.432 154 N N -1.727 116.954 118.700 -0.032 0.000 2.104 154 N HA -0.278 4.462 4.740 -0.000 0.000 0.190 154 N C 2.205 177.712 175.510 -0.006 0.000 1.024 154 N CA 1.680 54.723 53.050 -0.011 0.000 0.853 154 N CB -0.375 38.095 38.487 -0.029 0.000 1.008 154 N HN 0.604 nan 8.380 nan 0.000 0.424 155 c N -0.686 117.903 118.600 -0.017 0.000 2.413 155 c HA -0.018 4.552 4.570 -0.000 0.000 0.277 155 c C 2.495 176.581 174.090 -0.007 0.000 1.265 155 c CA 0.694 57.013 56.329 -0.017 0.000 1.752 155 c CB -1.076 41.418 42.510 -0.028 0.000 1.998 155 c HN 0.370 nan 8.230 nan 0.000 0.489 156 V N 1.116 121.031 119.914 0.001 0.000 2.548 156 V HA -0.032 4.088 4.120 -0.000 0.000 0.249 156 V C 2.715 178.822 176.094 0.022 0.000 1.055 156 V CA 1.851 64.158 62.300 0.012 0.000 1.065 156 V CB -1.014 30.820 31.823 0.017 0.000 0.681 156 V HN 0.654 nan 8.190 nan 0.000 0.462 157 A N -0.940 121.899 122.820 0.032 0.000 2.206 157 A HA -0.030 4.290 4.320 -0.000 0.000 0.211 157 A C 2.217 179.817 177.584 0.026 0.000 1.158 157 A CA 1.418 53.483 52.037 0.047 0.000 0.761 157 A CB -0.205 18.841 19.000 0.077 0.000 0.801 157 A HN 0.477 nan 8.150 nan 0.000 0.473 158 S N -1.494 114.214 115.700 0.013 0.000 2.523 158 S HA 0.398 4.868 4.470 -0.000 0.000 0.217 158 S C 1.502 176.102 174.600 -0.000 0.000 0.996 158 S CA 0.441 58.645 58.200 0.005 0.000 0.921 158 S CB 0.076 63.275 63.200 -0.000 0.000 0.829 158 S HN 1.215 nan 8.310 nan 0.000 0.495 159 G N 3.040 111.840 108.800 0.000 0.000 2.651 159 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.315 159 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.315 159 G C 0.342 175.237 174.900 -0.009 0.000 1.258 159 G CA 0.926 46.024 45.100 -0.004 0.000 1.002 159 G HN 0.398 nan 8.290 nan 0.000 0.551 160 D N 0.697 121.092 120.400 -0.009 0.000 2.178 160 D HA -0.033 4.606 4.640 -0.000 0.000 0.201 160 D C 2.328 178.620 176.300 -0.014 0.000 0.980 160 D CA 1.126 55.119 54.000 -0.012 0.000 0.842 160 D CB -0.262 40.532 40.800 -0.010 0.000 0.948 160 D HN 0.418 nan 8.370 nan 0.000 0.472 161 L N 0.152 121.368 121.223 -0.011 0.000 2.693 161 L HA 0.086 4.425 4.340 -0.000 0.000 0.242 161 L C 0.560 177.421 176.870 -0.014 0.000 1.157 161 L CA -0.196 54.637 54.840 -0.011 0.000 0.929 161 L CB -0.217 41.838 42.059 -0.007 0.000 1.103 161 L HN 0.064 nan 8.230 nan 0.000 0.430 162 c N 1.522 120.111 118.600 -0.018 0.000 2.492 162 c HA 0.540 5.110 4.570 -0.000 0.000 0.284 162 c C 0.592 174.662 174.090 -0.034 0.000 1.082 162 c CA -0.889 55.426 56.329 -0.024 0.000 1.555 162 c CB -0.597 41.898 42.510 -0.025 0.000 1.798 162 c HN 0.253 nan 8.230 nan 0.000 0.413 163 V N 0.000 119.894 119.914 -0.033 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.276 62.300 -0.039 0.000 1.235 163 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556