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 1gss_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWGS LKASCLYGQL DATA SEQUENCE PKFQDGDLTL YQSNTILRHL GRTLGLYGKD QQEAALVDMV NDGVEDLRCK DATA SEQUENCE YISLIYTNYE AGKDDYVKAL PGQLKPFETL LSQNQGGKTF IVGDQISFAD DATA SEQUENCE YNLLDLLLIH EVLAPGCLDA FPLLSAYVGR LSARPKLKAF LASPEYVNLP DATA SEQUENCE INGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.119 177.300 -0.302 0.000 1.155 1 P CA 0.000 62.832 63.100 -0.446 0.000 0.800 1 P CB 0.000 31.325 31.700 -0.624 0.000 0.726 2 P HA 0.174 nan 4.420 nan 0.000 0.271 2 P C -1.201 175.843 177.300 -0.427 0.000 1.244 2 P CA 0.161 63.014 63.100 -0.411 0.000 0.793 2 P CB 0.272 31.849 31.700 -0.206 0.000 0.984 3 Y N -0.632 119.618 120.300 -0.084 0.000 2.330 3 Y HA 0.398 4.949 4.550 0.001 0.000 0.336 3 Y C 0.654 176.453 175.900 -0.168 0.000 1.036 3 Y CA -0.460 57.496 58.100 -0.239 0.000 1.125 3 Y CB 1.173 39.611 38.460 -0.036 0.000 1.194 3 Y HN 0.187 nan 8.280 nan 0.000 0.469 4 T N 2.533 116.972 114.554 -0.191 0.000 2.881 4 T HA 0.539 4.889 4.350 0.001 0.000 0.291 4 T C -0.779 173.901 174.700 -0.033 0.000 0.990 4 T CA -0.725 61.352 62.100 -0.037 0.000 0.976 4 T CB 1.255 70.093 68.868 -0.050 0.000 0.970 4 T HN 0.244 nan 8.240 nan 0.000 0.438 5 V N 3.476 123.490 119.914 0.167 0.000 2.394 5 V HA 0.477 4.598 4.120 0.001 0.000 0.282 5 V C -0.176 176.011 176.094 0.155 0.000 1.031 5 V CA -0.700 61.732 62.300 0.221 0.000 0.881 5 V CB 1.658 33.621 31.823 0.234 0.000 0.982 5 V HN 0.784 nan 8.190 nan 0.000 0.451 6 V N 6.182 126.169 119.914 0.122 0.000 2.350 6 V HA 0.583 4.703 4.120 0.001 0.000 0.285 6 V C -0.793 175.351 176.094 0.082 0.000 1.014 6 V CA -0.456 61.889 62.300 0.073 0.000 0.831 6 V CB 0.906 32.759 31.823 0.051 0.000 1.000 6 V HN 0.798 nan 8.190 nan 0.000 0.433 7 Y N 4.250 124.433 120.300 -0.195 0.000 2.764 7 Y HA 0.666 5.216 4.550 0.001 0.000 0.331 7 Y C -1.073 174.559 175.900 -0.448 0.000 1.280 7 Y CA -1.723 56.164 58.100 -0.354 0.000 1.065 7 Y CB 1.574 39.960 38.460 -0.123 0.000 1.319 7 Y HN 0.448 nan 8.280 nan 0.000 0.453 8 F N 2.225 121.763 119.950 -0.686 0.000 2.370 8 F HA 0.460 4.988 4.527 0.001 0.000 0.319 8 F C -1.872 173.812 175.800 -0.194 0.000 1.129 8 F CA -2.328 55.406 58.000 -0.444 0.000 1.109 8 F CB 0.083 38.728 39.000 -0.592 0.000 1.262 8 F HN 0.175 nan 8.300 nan 0.000 0.534 9 P HA 0.118 nan 4.420 nan 0.000 0.235 9 P C -1.238 176.119 177.300 0.095 0.000 1.765 9 P CA 0.317 63.473 63.100 0.093 0.000 1.034 9 P CB -0.267 31.473 31.700 0.067 0.000 1.984 10 V N -1.838 118.168 119.914 0.154 0.000 3.120 10 V HA 0.431 4.552 4.120 0.001 0.000 0.303 10 V C 1.042 177.297 176.094 0.269 0.000 1.238 10 V CA -1.133 61.262 62.300 0.159 0.000 1.008 10 V CB 2.506 34.414 31.823 0.142 0.000 1.064 10 V HN -0.021 nan 8.190 nan 0.000 0.434 11 R N 1.920 122.517 120.500 0.163 0.000 2.065 11 R HA 0.276 4.617 4.340 0.001 0.000 0.224 11 R C 1.869 178.297 176.300 0.213 0.000 1.161 11 R CA 1.649 57.830 56.100 0.135 0.000 0.923 11 R CB -0.863 29.439 30.300 0.003 0.000 0.822 11 R HN 1.497 nan 8.270 nan 0.000 0.437 12 G N 0.850 109.772 108.800 0.203 0.000 2.704 12 G HA2 -0.421 3.539 3.960 0.001 0.000 0.344 12 G HA3 -0.421 3.539 3.960 0.001 0.000 0.344 12 G C 0.849 175.834 174.900 0.143 0.000 1.200 12 G CA 1.042 46.292 45.100 0.250 0.000 0.962 12 G HN 0.415 nan 8.290 nan 0.000 0.552 13 R N -0.753 119.814 120.500 0.112 0.000 2.362 13 R HA 0.291 4.631 4.340 0.001 0.000 0.227 13 R C 1.879 177.996 176.300 -0.306 0.000 0.905 13 R CA 0.614 56.678 56.100 -0.060 0.000 1.067 13 R CB 0.001 30.316 30.300 0.025 0.000 1.078 13 R HN 0.420 nan 8.270 nan 0.000 0.516 14 C N -0.038 118.966 119.300 -0.494 0.000 2.791 14 C HA 0.275 4.735 4.460 0.001 0.000 0.270 14 C C 2.393 177.267 174.990 -0.193 0.000 1.257 14 C CA -0.093 58.664 59.018 -0.434 0.000 1.699 14 C CB -0.145 27.265 27.740 -0.552 0.000 1.904 14 C HN 0.512 nan 8.230 nan 0.000 0.603 15 A N 1.139 123.923 122.820 -0.059 0.000 1.908 15 A HA 0.002 4.323 4.320 0.001 0.000 0.218 15 A C 2.342 179.944 177.584 0.030 0.000 1.181 15 A CA 2.121 54.206 52.037 0.079 0.000 0.627 15 A CB -0.673 18.412 19.000 0.142 0.000 0.818 15 A HN 0.546 nan 8.150 nan 0.000 0.445 16 A N 0.387 123.182 122.820 -0.042 0.000 1.854 16 A HA 0.026 4.347 4.320 0.001 0.000 0.214 16 A C 2.162 179.612 177.584 -0.224 0.000 1.192 16 A CA 1.474 53.476 52.037 -0.057 0.000 0.611 16 A CB -0.867 18.116 19.000 -0.027 0.000 0.832 16 A HN 1.101 nan 8.150 nan 0.000 0.442 17 L N -2.249 118.777 121.223 -0.328 0.000 2.353 17 L HA -0.020 4.320 4.340 0.001 0.000 0.220 17 L C 2.134 178.616 176.870 -0.646 0.000 1.133 17 L CA 1.656 56.189 54.840 -0.512 0.000 0.798 17 L CB -0.342 41.354 42.059 -0.606 0.000 0.922 17 L HN 0.197 nan 8.230 nan 0.000 0.445 18 R N -0.254 119.919 120.500 -0.546 0.000 2.093 18 R HA 0.108 4.449 4.340 0.001 0.000 0.224 18 R C 2.294 178.100 176.300 -0.822 0.000 1.101 18 R CA 1.552 57.202 56.100 -0.750 0.000 0.979 18 R CB -0.313 29.855 30.300 -0.221 0.000 0.877 18 R HN 0.416 nan 8.270 nan 0.000 0.441 19 M N 0.550 119.859 119.600 -0.485 0.000 2.117 19 M HA -0.189 4.292 4.480 0.001 0.000 0.262 19 M C 2.332 178.278 176.300 -0.590 0.000 1.065 19 M CA 1.544 56.599 55.300 -0.407 0.000 1.114 19 M CB -0.451 32.138 32.600 -0.019 0.000 1.361 19 M HN 0.205 nan 8.290 nan 0.000 0.408 20 L N 0.995 121.665 121.223 -0.922 0.000 1.943 20 L HA -0.249 4.092 4.340 0.001 0.000 0.215 20 L C 2.333 178.757 176.870 -0.744 0.000 1.074 20 L CA 1.672 55.690 54.840 -1.370 0.000 0.759 20 L CB -0.400 40.969 42.059 -1.149 0.000 0.888 20 L HN 0.235 nan 8.230 nan 0.000 0.433 21 L N -0.438 120.395 121.223 -0.649 0.000 2.127 21 L HA -0.217 4.123 4.340 0.001 0.000 0.211 21 L C 2.719 179.491 176.870 -0.164 0.000 1.089 21 L CA 1.048 55.648 54.840 -0.400 0.000 0.757 21 L CB -0.916 40.849 42.059 -0.490 0.000 0.899 21 L HN 0.439 nan 8.230 nan 0.000 0.434 22 A N -0.137 122.527 122.820 -0.260 0.000 1.930 22 A HA -0.251 4.070 4.320 0.001 0.000 0.217 22 A C 1.971 179.523 177.584 -0.055 0.000 1.175 22 A CA 1.936 53.933 52.037 -0.067 0.000 0.627 22 A CB -0.483 18.282 19.000 -0.393 0.000 0.815 22 A HN 0.412 nan 8.150 nan 0.000 0.443 23 D N -1.661 118.670 120.400 -0.115 0.000 2.277 23 D HA -0.065 4.575 4.640 0.001 0.000 0.208 23 D C 1.650 177.954 176.300 0.007 0.000 0.962 23 D CA 0.795 54.790 54.000 -0.008 0.000 0.865 23 D CB 0.062 40.912 40.800 0.084 0.000 0.939 23 D HN 0.353 nan 8.370 nan 0.000 0.510 24 Q N -0.756 119.022 119.800 -0.038 0.000 2.201 24 Q HA 0.301 4.642 4.340 0.001 0.000 0.217 24 Q C 0.958 176.972 176.000 0.023 0.000 0.860 24 Q CA 0.425 56.221 55.803 -0.011 0.000 0.984 24 Q CB 0.041 28.741 28.738 -0.063 0.000 1.095 24 Q HN 0.216 nan 8.270 nan 0.000 0.477 25 G N 0.451 109.275 108.800 0.041 0.000 2.212 25 G HA2 -0.298 3.663 3.960 0.001 0.000 0.267 25 G HA3 -0.298 3.663 3.960 0.001 0.000 0.267 25 G C 0.027 174.988 174.900 0.102 0.000 1.002 25 G CA 0.499 45.638 45.100 0.065 0.000 0.729 25 G HN 0.350 nan 8.290 nan 0.000 0.517 26 Q N -0.014 119.879 119.800 0.155 0.000 2.256 26 Q HA 0.639 4.979 4.340 0.001 0.000 0.232 26 Q C 0.465 176.685 176.000 0.366 0.000 0.965 26 Q CA 0.411 56.369 55.803 0.258 0.000 0.908 26 Q CB 1.697 30.633 28.738 0.329 0.000 1.209 26 Q HN 0.786 nan 8.270 nan 0.000 0.489 27 S N -0.489 115.424 115.700 0.355 0.000 2.570 27 S HA 0.816 5.286 4.470 0.001 0.000 0.286 27 S C -1.286 173.555 174.600 0.402 0.000 1.099 27 S CA -0.944 57.392 58.200 0.227 0.000 0.913 27 S CB 1.188 64.382 63.200 -0.010 0.000 1.085 27 S HN 0.656 nan 8.310 nan 0.000 0.480 28 W N 0.065 121.427 121.300 0.104 0.000 3.083 28 W HA 0.758 5.419 4.660 0.001 0.000 0.333 28 W C -1.431 175.125 176.519 0.062 0.000 1.217 28 W CA -1.003 56.410 57.345 0.114 0.000 1.170 28 W CB 1.009 30.578 29.460 0.182 0.000 1.437 28 W HN 0.358 nan 8.180 nan 0.000 0.557 29 K N 2.447 122.942 120.400 0.160 0.000 2.211 29 K HA 0.201 4.522 4.320 0.001 0.000 0.275 29 K C -0.382 176.332 176.600 0.191 0.000 1.024 29 K CA -0.523 55.808 56.287 0.073 0.000 0.887 29 K CB 1.425 33.950 32.500 0.042 0.000 1.084 29 K HN 0.541 nan 8.250 nan 0.000 0.463 30 E N 2.414 122.712 120.200 0.164 0.000 2.105 30 E HA 0.052 4.403 4.350 0.001 0.000 0.285 30 E C -0.472 176.206 176.600 0.129 0.000 1.055 30 E CA -0.148 56.386 56.400 0.224 0.000 0.843 30 E CB 0.990 30.826 29.700 0.226 0.000 1.067 30 E HN 0.381 nan 8.360 nan 0.000 0.398 31 E N 2.433 122.699 120.200 0.111 0.000 2.105 31 E HA 0.174 4.525 4.350 0.001 0.000 0.285 31 E C -0.855 175.781 176.600 0.060 0.000 1.055 31 E CA -0.407 56.033 56.400 0.068 0.000 0.843 31 E CB 0.949 30.679 29.700 0.051 0.000 1.067 31 E HN 0.139 nan 8.360 nan 0.000 0.398 32 V N 5.460 125.405 119.914 0.052 0.000 2.385 32 V HA 0.140 4.261 4.120 0.001 0.000 0.269 32 V C -0.065 176.037 176.094 0.013 0.000 1.043 32 V CA -0.591 61.733 62.300 0.039 0.000 0.906 32 V CB 1.312 33.167 31.823 0.054 0.000 0.995 32 V HN 0.404 nan 8.190 nan 0.000 0.467 33 V N 5.239 125.123 119.914 -0.051 0.000 2.350 33 V HA 0.363 4.483 4.120 0.001 0.000 0.276 33 V C 0.689 176.814 176.094 0.053 0.000 1.028 33 V CA -0.469 61.809 62.300 -0.037 0.000 0.860 33 V CB 1.707 33.421 31.823 -0.182 0.000 0.990 33 V HN 1.015 nan 8.190 nan 0.000 0.453 34 T N 1.920 116.544 114.554 0.116 0.000 2.849 34 T HA 0.324 4.674 4.350 0.001 0.000 0.284 34 T C 1.271 176.114 174.700 0.239 0.000 1.004 34 T CA -0.538 61.652 62.100 0.150 0.000 1.021 34 T CB 1.506 70.434 68.868 0.099 0.000 1.013 34 T HN 0.184 nan 8.240 nan 0.000 0.527 35 V N 1.305 121.326 119.914 0.179 0.000 2.490 35 V HA -0.115 4.005 4.120 0.001 0.000 0.250 35 V C 2.657 178.863 176.094 0.188 0.000 1.061 35 V CA 1.870 64.273 62.300 0.171 0.000 1.064 35 V CB -1.214 30.634 31.823 0.042 0.000 0.670 35 V HN 0.859 nan 8.190 nan 0.000 0.461 36 E N 0.364 120.642 120.200 0.131 0.000 2.077 36 E HA -0.164 4.187 4.350 0.001 0.000 0.193 36 E C 2.308 178.982 176.600 0.123 0.000 0.989 36 E CA 1.890 58.352 56.400 0.102 0.000 0.800 36 E CB -0.541 29.202 29.700 0.071 0.000 0.746 36 E HN 0.566 nan 8.360 nan 0.000 0.452 37 T N -0.271 114.379 114.554 0.161 0.000 2.942 37 T HA -0.114 4.237 4.350 0.001 0.000 0.265 37 T C 0.339 175.188 174.700 0.249 0.000 1.062 37 T CA 0.212 62.412 62.100 0.168 0.000 1.139 37 T CB -0.212 68.750 68.868 0.157 0.000 0.883 37 T HN 0.340 nan 8.240 nan 0.000 0.468 38 W N 3.022 124.385 121.300 0.105 0.000 2.229 38 W HA 0.295 4.955 4.660 0.001 0.000 0.475 38 W C 0.851 177.411 176.519 0.069 0.000 0.936 38 W CA -0.780 56.645 57.345 0.133 0.000 1.783 38 W CB -0.241 29.377 29.460 0.263 0.000 1.760 38 W HN 0.232 nan 8.180 nan 0.000 0.318 39 G N 0.561 109.280 108.800 -0.134 0.000 2.762 39 G HA2 -0.143 3.818 3.960 0.001 0.000 0.209 39 G HA3 -0.143 3.818 3.960 0.001 0.000 0.209 39 G C 1.348 176.143 174.900 -0.176 0.000 1.134 39 G CA 0.362 45.340 45.100 -0.202 0.000 0.781 39 G HN 0.373 nan 8.290 nan 0.000 0.528 40 S N 0.713 116.355 115.700 -0.097 0.000 2.368 40 S HA 0.014 4.485 4.470 0.001 0.000 0.224 40 S C 2.145 176.714 174.600 -0.052 0.000 1.029 40 S CA 0.379 58.542 58.200 -0.061 0.000 0.988 40 S CB -0.253 62.933 63.200 -0.023 0.000 0.838 40 S HN 0.251 nan 8.310 nan 0.000 0.462 41 L N 1.463 122.671 121.223 -0.026 0.000 2.017 41 L HA -0.141 4.200 4.340 0.001 0.000 0.208 41 L C 2.623 179.481 176.870 -0.019 0.000 1.073 41 L CA 1.506 56.383 54.840 0.061 0.000 0.745 41 L CB -0.310 41.896 42.059 0.245 0.000 0.894 41 L HN 0.288 nan 8.230 nan 0.000 0.432 42 K N -0.263 119.929 120.400 -0.346 0.000 2.103 42 K HA -0.211 4.110 4.320 0.001 0.000 0.207 42 K C 1.793 178.286 176.600 -0.179 0.000 1.048 42 K CA 1.472 57.491 56.287 -0.445 0.000 0.930 42 K CB -0.109 31.911 32.500 -0.801 0.000 0.716 42 K HN 0.397 nan 8.250 nan 0.000 0.444 43 A N -0.197 122.531 122.820 -0.153 0.000 2.168 43 A HA -0.020 4.301 4.320 0.001 0.000 0.215 43 A C 1.842 179.390 177.584 -0.059 0.000 1.152 43 A CA 1.288 53.267 52.037 -0.097 0.000 0.716 43 A CB -0.078 18.870 19.000 -0.087 0.000 0.794 43 A HN 0.272 nan 8.150 nan 0.000 0.465 44 S N -1.027 114.656 115.700 -0.028 0.000 2.412 44 S HA -0.004 4.466 4.470 0.001 0.000 0.223 44 S C 0.817 175.415 174.600 -0.002 0.000 1.048 44 S CA 0.092 58.302 58.200 0.017 0.000 0.954 44 S CB -0.327 62.917 63.200 0.074 0.000 0.840 44 S HN 0.614 nan 8.310 nan 0.000 0.503 45 C N 3.225 122.515 119.300 -0.018 0.000 2.596 45 C HA 0.081 4.542 4.460 0.001 0.000 0.414 45 C C 1.995 176.640 174.990 -0.576 0.000 1.396 45 C CA -0.482 58.334 59.018 -0.338 0.000 1.698 45 C CB -0.816 26.907 27.740 -0.029 0.000 2.572 45 C HN 0.478 nan 8.230 nan 0.000 0.604 46 L N 3.467 124.029 121.223 -1.101 0.000 2.083 46 L HA -0.096 4.245 4.340 0.001 0.000 0.209 46 L C 1.287 177.826 176.870 -0.551 0.000 1.083 46 L CA 2.080 56.492 54.840 -0.713 0.000 0.752 46 L CB -0.494 41.090 42.059 -0.791 0.000 0.899 46 L HN 0.754 nan 8.230 nan 0.000 0.433 47 Y N -0.005 120.140 120.300 -0.258 0.000 2.708 47 Y HA 0.449 5.000 4.550 0.001 0.000 0.287 47 Y C 1.742 177.628 175.900 -0.023 0.000 1.145 47 Y CA -0.560 57.490 58.100 -0.085 0.000 1.249 47 Y CB -0.222 38.221 38.460 -0.029 0.000 1.152 47 Y HN 0.245 nan 8.280 nan 0.000 0.532 48 G N -0.138 108.701 108.800 0.066 0.000 2.238 48 G HA2 -0.310 3.651 3.960 0.001 0.000 0.270 48 G HA3 -0.310 3.651 3.960 0.001 0.000 0.270 48 G C 0.482 175.589 174.900 0.346 0.000 0.977 48 G CA 0.859 46.038 45.100 0.130 0.000 0.639 48 G HN 0.448 nan 8.290 nan 0.000 0.544 49 Q N -1.219 118.781 119.800 0.335 0.000 2.852 49 Q HA 0.858 5.198 4.340 0.001 0.000 0.262 49 Q C -0.222 175.961 176.000 0.305 0.000 1.051 49 Q CA -0.998 55.044 55.803 0.398 0.000 0.894 49 Q CB 1.580 30.481 28.738 0.273 0.000 1.381 49 Q HN 0.254 nan 8.270 nan 0.000 0.501 50 L N 0.879 122.204 121.223 0.170 0.000 2.354 50 L HA 0.592 4.933 4.340 0.001 0.000 0.264 50 L C -2.443 174.615 176.870 0.313 0.000 1.008 50 L CA -2.110 52.813 54.840 0.140 0.000 0.819 50 L CB 2.156 44.038 42.059 -0.294 0.000 1.339 50 L HN 0.417 nan 8.230 nan 0.000 0.420 51 P HA 0.324 nan 4.420 nan 0.000 0.279 51 P C -1.579 175.841 177.300 0.199 0.000 1.252 51 P CA -0.688 62.541 63.100 0.215 0.000 0.811 51 P CB 1.057 32.713 31.700 -0.073 0.000 1.035 52 K N 1.735 122.227 120.400 0.153 0.000 2.378 52 K HA 0.600 4.920 4.320 0.001 0.000 0.252 52 K C -2.032 174.611 176.600 0.072 0.000 0.931 52 K CA -0.680 55.634 56.287 0.045 0.000 0.794 52 K CB 1.102 33.650 32.500 0.080 0.000 1.181 52 K HN 0.381 nan 8.250 nan 0.000 0.425 53 F N 2.498 122.331 119.950 -0.195 0.000 2.574 53 F HA 0.318 4.845 4.527 0.001 0.000 0.313 53 F C -1.349 174.385 175.800 -0.110 0.000 1.130 53 F CA -0.397 57.532 58.000 -0.119 0.000 0.936 53 F CB 2.355 41.281 39.000 -0.124 0.000 1.219 53 F HN 0.548 nan 8.300 nan 0.000 0.445 54 Q N 3.896 123.432 119.800 -0.440 0.000 2.333 54 Q HA 0.273 4.614 4.340 0.001 0.000 0.265 54 Q C -1.624 174.090 176.000 -0.477 0.000 0.989 54 Q CA -0.509 55.084 55.803 -0.349 0.000 0.842 54 Q CB 1.508 30.119 28.738 -0.211 0.000 1.262 54 Q HN 0.647 nan 8.270 nan 0.000 0.451 55 D N 3.249 123.514 120.400 -0.226 0.000 2.458 55 D HA 0.467 5.107 4.640 0.001 0.000 0.258 55 D C 0.754 177.038 176.300 -0.027 0.000 1.134 55 D CA 0.445 54.449 54.000 0.006 0.000 0.915 55 D CB 0.158 41.173 40.800 0.359 0.000 1.028 55 D HN 0.662 nan 8.370 nan 0.000 0.508 56 G N 4.062 112.801 108.800 -0.101 0.000 2.574 56 G HA2 -0.405 3.555 3.960 0.001 0.000 0.301 56 G HA3 -0.405 3.555 3.960 0.001 0.000 0.301 56 G C 0.834 175.697 174.900 -0.061 0.000 1.166 56 G CA 0.452 45.505 45.100 -0.079 0.000 0.971 56 G HN 0.525 nan 8.290 nan 0.000 0.542 57 D N 1.147 121.523 120.400 -0.039 0.000 2.355 57 D HA 0.221 4.862 4.640 0.001 0.000 0.218 57 D C 1.160 177.433 176.300 -0.045 0.000 1.004 57 D CA 0.354 54.331 54.000 -0.037 0.000 0.880 57 D CB 0.028 40.814 40.800 -0.024 0.000 0.911 57 D HN 0.357 nan 8.370 nan 0.000 0.528 58 L N 0.765 121.957 121.223 -0.053 0.000 2.275 58 L HA 0.308 4.648 4.340 0.001 0.000 0.288 58 L C 0.056 176.866 176.870 -0.101 0.000 1.046 58 L CA -0.205 54.589 54.840 -0.076 0.000 0.805 58 L CB 1.567 43.564 42.059 -0.103 0.000 1.193 58 L HN -0.246 nan 8.230 nan 0.000 0.426 59 T N 4.207 118.688 114.554 -0.122 0.000 2.794 59 T HA 0.626 4.976 4.350 0.001 0.000 0.280 59 T C -0.575 173.970 174.700 -0.258 0.000 0.987 59 T CA -0.471 61.508 62.100 -0.201 0.000 0.993 59 T CB 1.841 70.588 68.868 -0.202 0.000 0.939 59 T HN 0.103 nan 8.240 nan 0.000 0.449 60 L N 3.121 124.168 121.223 -0.294 0.000 2.408 60 L HA 0.597 4.938 4.340 0.001 0.000 0.268 60 L C -1.357 175.296 176.870 -0.362 0.000 0.986 60 L CA -0.859 53.846 54.840 -0.226 0.000 0.820 60 L CB 1.568 43.584 42.059 -0.072 0.000 1.303 60 L HN 0.615 nan 8.230 nan 0.000 0.411 61 Y N 1.997 122.325 120.300 0.046 0.000 2.528 61 Y HA 0.706 5.257 4.550 0.001 0.000 0.335 61 Y C -0.378 175.574 175.900 0.087 0.000 1.093 61 Y CA -0.679 57.467 58.100 0.077 0.000 1.134 61 Y CB 1.404 39.907 38.460 0.073 0.000 1.253 61 Y HN 0.484 nan 8.280 nan 0.000 0.478 62 Q N 0.247 120.206 119.800 0.264 0.000 2.636 62 Q HA -0.131 4.209 4.340 0.001 0.000 0.197 62 Q C 0.726 176.746 176.000 0.033 0.000 1.323 62 Q CA 0.492 56.396 55.803 0.169 0.000 0.441 62 Q CB -0.662 28.191 28.738 0.192 0.000 0.598 62 Q HN 0.993 nan 8.270 nan 0.000 0.320 63 S N 2.155 117.852 115.700 -0.006 0.000 2.414 63 S HA -0.265 4.206 4.470 0.001 0.000 0.225 63 S C 1.163 175.685 174.600 -0.131 0.000 1.041 63 S CA 1.949 60.089 58.200 -0.100 0.000 1.114 63 S CB -0.290 62.864 63.200 -0.078 0.000 1.064 63 S HN 0.687 nan 8.310 nan 0.000 0.420 64 N N 1.464 120.113 118.700 -0.085 0.000 2.417 64 N HA -0.034 4.706 4.740 0.001 0.000 0.187 64 N C 1.572 176.984 175.510 -0.164 0.000 1.027 64 N CA 1.500 54.479 53.050 -0.118 0.000 0.891 64 N CB -0.982 37.480 38.487 -0.041 0.000 0.956 64 N HN 0.637 nan 8.380 nan 0.000 0.442 65 T N 0.274 114.764 114.554 -0.106 0.000 2.942 65 T HA 0.136 4.486 4.350 0.001 0.000 0.265 65 T C 1.905 176.520 174.700 -0.142 0.000 1.062 65 T CA 0.385 62.430 62.100 -0.092 0.000 1.139 65 T CB 0.025 68.886 68.868 -0.010 0.000 0.883 65 T HN 0.173 nan 8.240 nan 0.000 0.468 66 I N 0.668 121.113 120.570 -0.208 0.000 2.133 66 I HA -0.106 4.065 4.170 0.001 0.000 0.238 66 I C 2.359 178.246 176.117 -0.383 0.000 1.074 66 I CA 1.089 62.193 61.300 -0.327 0.000 1.342 66 I CB -0.362 37.306 38.000 -0.554 0.000 1.053 66 I HN 0.165 nan 8.210 nan 0.000 0.404 67 L N 0.285 121.248 121.223 -0.434 0.000 1.971 67 L HA -0.277 4.063 4.340 0.001 0.000 0.215 67 L C 2.840 179.243 176.870 -0.778 0.000 1.072 67 L CA 1.740 56.273 54.840 -0.511 0.000 0.758 67 L CB -0.574 41.245 42.059 -0.400 0.000 0.889 67 L HN 0.214 nan 8.230 nan 0.000 0.433 68 R N -1.355 118.626 120.500 -0.866 0.000 2.117 68 R HA -0.252 4.088 4.340 0.001 0.000 0.243 68 R C 2.305 178.453 176.300 -0.254 0.000 1.143 68 R CA 1.742 57.350 56.100 -0.820 0.000 0.968 68 R CB -0.344 29.738 30.300 -0.362 0.000 0.863 68 R HN 0.426 nan 8.270 nan 0.000 0.444 69 H N 0.128 119.051 119.070 -0.245 0.000 2.299 69 H HA -0.078 4.478 4.556 0.001 0.000 0.302 69 H C 1.615 176.889 175.328 -0.090 0.000 1.078 69 H CA 1.548 57.531 56.048 -0.109 0.000 1.323 69 H CB -0.229 29.481 29.762 -0.087 0.000 1.381 69 H HN 0.002 nan 8.280 nan 0.000 0.498 70 L N 0.530 121.547 121.223 -0.345 0.000 2.127 70 L HA -0.054 4.286 4.340 0.001 0.000 0.211 70 L C 2.758 179.517 176.870 -0.185 0.000 1.089 70 L CA 1.862 56.473 54.840 -0.381 0.000 0.757 70 L CB -1.351 40.473 42.059 -0.392 0.000 0.899 70 L HN 0.591 nan 8.230 nan 0.000 0.434 71 G N -1.451 107.302 108.800 -0.077 0.000 2.404 71 G HA2 -0.277 3.684 3.960 0.001 0.000 0.215 71 G HA3 -0.277 3.684 3.960 0.001 0.000 0.215 71 G C 1.893 176.949 174.900 0.260 0.000 1.174 71 G CA 0.599 45.821 45.100 0.203 0.000 0.780 71 G HN 0.283 nan 8.290 nan 0.000 0.537 72 R N -0.670 119.967 120.500 0.229 0.000 2.096 72 R HA -0.045 4.295 4.340 0.001 0.000 0.235 72 R C 2.621 178.931 176.300 0.016 0.000 1.127 72 R CA 1.754 57.921 56.100 0.111 0.000 0.968 72 R CB -0.322 30.026 30.300 0.079 0.000 0.861 72 R HN 0.339 nan 8.270 nan 0.000 0.440 73 T N 0.020 114.524 114.554 -0.083 0.000 2.894 73 T HA 0.034 4.385 4.350 0.001 0.000 0.258 73 T C 0.697 175.368 174.700 -0.048 0.000 1.043 73 T CA 0.538 62.575 62.100 -0.105 0.000 1.141 73 T CB 0.176 68.842 68.868 -0.337 0.000 0.873 73 T HN 0.000 nan 8.240 nan 0.000 0.449 74 L N 1.526 122.718 121.223 -0.052 0.000 2.851 74 L HA 0.420 4.760 4.340 0.001 0.000 0.237 74 L C 1.350 178.229 176.870 0.016 0.000 1.257 74 L CA -0.049 54.782 54.840 -0.015 0.000 1.061 74 L CB -0.677 41.357 42.059 -0.042 0.000 1.372 74 L HN 0.340 nan 8.230 nan 0.000 0.493 75 G N 0.761 109.581 108.800 0.035 0.000 2.412 75 G HA2 -0.280 3.681 3.960 0.001 0.000 0.297 75 G HA3 -0.280 3.681 3.960 0.001 0.000 0.297 75 G C 0.437 175.383 174.900 0.076 0.000 0.965 75 G CA 0.492 45.626 45.100 0.058 0.000 1.134 75 G HN 0.417 nan 8.290 nan 0.000 0.511 76 L N -0.715 120.582 121.223 0.123 0.000 3.186 76 L HA 0.333 4.673 4.340 0.001 0.000 0.292 76 L C 0.337 177.320 176.870 0.188 0.000 1.303 76 L CA -0.560 54.347 54.840 0.112 0.000 0.940 76 L CB 0.421 42.544 42.059 0.108 0.000 1.358 76 L HN 0.256 nan 8.230 nan 0.000 0.581 77 Y N 1.059 121.405 120.300 0.077 0.000 2.698 77 Y HA 0.523 5.073 4.550 0.001 0.000 0.261 77 Y C 0.998 176.909 175.900 0.018 0.000 1.104 77 Y CA -0.392 57.766 58.100 0.097 0.000 1.145 77 Y CB 0.595 39.164 38.460 0.183 0.000 1.191 77 Y HN 0.301 nan 8.280 nan 0.000 0.564 78 G N 1.534 110.419 108.800 0.141 0.000 2.846 78 G HA2 -0.323 3.638 3.960 0.001 0.000 0.660 78 G HA3 -0.323 3.638 3.960 0.001 0.000 0.660 78 G C 0.701 175.650 174.900 0.082 0.000 1.464 78 G CA -0.004 45.147 45.100 0.085 0.000 0.891 78 G HN 0.514 nan 8.290 nan 0.000 0.552 79 K N -0.457 119.975 120.400 0.054 0.000 2.323 79 K HA 0.222 4.542 4.320 0.001 0.000 0.197 79 K C 0.443 177.062 176.600 0.032 0.000 1.043 79 K CA 1.232 57.544 56.287 0.041 0.000 0.997 79 K CB 0.312 32.833 32.500 0.035 0.000 0.807 79 K HN 0.822 nan 8.250 nan 0.000 0.497 80 D N -0.397 120.024 120.400 0.034 0.000 2.579 80 D HA -0.004 4.637 4.640 0.001 0.000 0.257 80 D C 0.254 176.570 176.300 0.026 0.000 1.176 80 D CA -0.732 53.281 54.000 0.023 0.000 0.914 80 D CB 1.122 41.934 40.800 0.020 0.000 1.431 80 D HN -0.117 nan 8.370 nan 0.000 0.454 81 Q N -0.513 119.296 119.800 0.015 0.000 2.156 81 Q HA -0.305 4.036 4.340 0.001 0.000 0.211 81 Q C 1.879 177.898 176.000 0.030 0.000 0.995 81 Q CA 2.374 58.186 55.803 0.015 0.000 0.877 81 Q CB 0.029 28.773 28.738 0.009 0.000 0.920 81 Q HN 0.617 nan 8.270 nan 0.000 0.416 82 Q N 0.169 119.986 119.800 0.029 0.000 2.046 82 Q HA -0.216 4.124 4.340 0.001 0.000 0.200 82 Q C 1.691 177.716 176.000 0.042 0.000 0.975 82 Q CA 1.516 57.338 55.803 0.031 0.000 0.836 82 Q CB 0.021 28.773 28.738 0.023 0.000 0.896 82 Q HN 0.231 nan 8.270 nan 0.000 0.428 83 E N -0.098 120.129 120.200 0.045 0.000 2.153 83 E HA -0.152 4.198 4.350 0.001 0.000 0.194 83 E C 1.573 178.229 176.600 0.093 0.000 0.988 83 E CA 1.301 57.733 56.400 0.053 0.000 0.811 83 E CB -0.109 29.622 29.700 0.052 0.000 0.746 83 E HN 0.506 nan 8.360 nan 0.000 0.466 84 A N 0.324 123.223 122.820 0.132 0.000 1.874 84 A HA 0.101 4.422 4.320 0.001 0.000 0.214 84 A C 2.356 180.087 177.584 0.246 0.000 1.189 84 A CA 1.327 53.526 52.037 0.271 0.000 0.615 84 A CB -0.774 18.314 19.000 0.148 0.000 0.830 84 A HN 0.319 nan 8.150 nan 0.000 0.443 85 A N -0.129 122.775 122.820 0.140 0.000 1.978 85 A HA -0.044 4.277 4.320 0.001 0.000 0.220 85 A C 2.112 179.743 177.584 0.078 0.000 1.170 85 A CA 1.491 53.594 52.037 0.110 0.000 0.636 85 A CB -0.563 18.478 19.000 0.068 0.000 0.810 85 A HN 0.473 nan 8.150 nan 0.000 0.448 86 L N -0.070 121.185 121.223 0.053 0.000 2.109 86 L HA -0.113 4.228 4.340 0.001 0.000 0.207 86 L C 2.679 179.540 176.870 -0.015 0.000 1.086 86 L CA 1.381 56.233 54.840 0.019 0.000 0.760 86 L CB -0.790 41.275 42.059 0.010 0.000 0.910 86 L HN 0.453 nan 8.230 nan 0.000 0.437 87 V N -3.086 116.799 119.914 -0.050 0.000 2.427 87 V HA -0.207 3.914 4.120 0.001 0.000 0.248 87 V C 1.998 177.960 176.094 -0.220 0.000 1.051 87 V CA 1.710 63.871 62.300 -0.231 0.000 1.048 87 V CB -0.639 30.891 31.823 -0.489 0.000 0.666 87 V HN 0.278 nan 8.190 nan 0.000 0.456 88 D N 0.188 120.573 120.400 -0.025 0.000 2.092 88 D HA -0.213 4.428 4.640 0.001 0.000 0.193 88 D C 2.113 178.452 176.300 0.065 0.000 0.994 88 D CA 2.245 56.305 54.000 0.100 0.000 0.828 88 D CB -0.391 40.529 40.800 0.201 0.000 0.963 88 D HN 0.479 nan 8.370 nan 0.000 0.450 89 M N 0.336 119.964 119.600 0.048 0.000 2.346 89 M HA -0.156 4.325 4.480 0.001 0.000 0.263 89 M C 1.502 177.829 176.300 0.045 0.000 1.064 89 M CA 0.958 56.281 55.300 0.038 0.000 1.083 89 M CB 0.275 32.887 32.600 0.020 0.000 1.399 89 M HN -0.110 nan 8.290 nan 0.000 0.435 90 V N -0.425 119.512 119.914 0.037 0.000 2.575 90 V HA -0.167 3.953 4.120 0.001 0.000 0.242 90 V C 2.065 178.226 176.094 0.112 0.000 1.045 90 V CA 1.530 63.899 62.300 0.113 0.000 1.065 90 V CB -0.851 31.001 31.823 0.048 0.000 0.717 90 V HN 0.566 nan 8.190 nan 0.000 0.467 91 N N 0.534 119.242 118.700 0.013 0.000 2.106 91 N HA -0.207 4.534 4.740 0.001 0.000 0.188 91 N C 1.459 177.026 175.510 0.096 0.000 1.029 91 N CA 1.825 54.904 53.050 0.048 0.000 0.848 91 N CB -0.003 38.566 38.487 0.135 0.000 1.007 91 N HN 0.401 nan 8.380 nan 0.000 0.423 92 D N 0.271 120.731 120.400 0.100 0.000 2.127 92 D HA -0.143 4.498 4.640 0.001 0.000 0.190 92 D C 1.854 178.220 176.300 0.110 0.000 1.000 92 D CA 1.641 55.696 54.000 0.092 0.000 0.839 92 D CB -1.057 39.788 40.800 0.075 0.000 0.955 92 D HN 0.466 nan 8.370 nan 0.000 0.446 93 G N 0.416 109.297 108.800 0.136 0.000 2.503 93 G HA2 -0.280 3.681 3.960 0.001 0.000 0.221 93 G HA3 -0.280 3.681 3.960 0.001 0.000 0.221 93 G C 1.859 176.955 174.900 0.326 0.000 1.131 93 G CA 1.110 46.321 45.100 0.186 0.000 0.756 93 G HN 0.276 nan 8.290 nan 0.000 0.572 94 V N 0.588 120.669 119.914 0.278 0.000 2.307 94 V HA -0.145 3.975 4.120 0.001 0.000 0.245 94 V C 2.692 178.839 176.094 0.088 0.000 1.045 94 V CA 2.403 64.755 62.300 0.087 0.000 1.024 94 V CB -0.222 31.542 31.823 -0.098 0.000 0.651 94 V HN 0.507 nan 8.190 nan 0.000 0.449 95 E N 0.669 120.922 120.200 0.088 0.000 2.049 95 E HA -0.273 4.078 4.350 0.001 0.000 0.198 95 E C 1.790 178.450 176.600 0.100 0.000 1.007 95 E CA 2.114 58.564 56.400 0.084 0.000 0.809 95 E CB -0.471 29.274 29.700 0.074 0.000 0.749 95 E HN 0.607 nan 8.360 nan 0.000 0.450 96 D N -0.344 120.115 120.400 0.099 0.000 2.116 96 D HA -0.185 4.456 4.640 0.001 0.000 0.193 96 D C 1.870 178.244 176.300 0.123 0.000 0.998 96 D CA 1.244 55.302 54.000 0.096 0.000 0.836 96 D CB -0.430 40.415 40.800 0.075 0.000 0.951 96 D HN 0.233 nan 8.370 nan 0.000 0.449 97 L N 0.479 121.785 121.223 0.139 0.000 2.217 97 L HA 0.004 4.345 4.340 0.001 0.000 0.211 97 L C 2.133 179.148 176.870 0.241 0.000 1.107 97 L CA 1.287 56.229 54.840 0.170 0.000 0.783 97 L CB -0.285 41.850 42.059 0.127 0.000 0.919 97 L HN -0.136 nan 8.230 nan 0.000 0.442 98 R N -1.827 118.787 120.500 0.191 0.000 2.090 98 R HA -0.137 4.203 4.340 0.001 0.000 0.228 98 R C 2.437 178.882 176.300 0.242 0.000 1.110 98 R CA 1.502 57.732 56.100 0.217 0.000 0.973 98 R CB -0.621 29.760 30.300 0.134 0.000 0.869 98 R HN 0.467 nan 8.270 nan 0.000 0.440 99 C N 1.030 120.440 119.300 0.183 0.000 2.393 99 C HA -0.116 4.345 4.460 0.001 0.000 0.276 99 C C 2.337 177.435 174.990 0.180 0.000 1.215 99 C CA 1.238 60.350 59.018 0.158 0.000 1.743 99 C CB -0.564 27.248 27.740 0.120 0.000 2.044 99 C HN 0.510 nan 8.230 nan 0.000 0.464 100 K N -1.198 119.335 120.400 0.220 0.000 2.147 100 K HA -0.170 4.150 4.320 0.001 0.000 0.205 100 K C 1.862 178.619 176.600 0.262 0.000 1.049 100 K CA 1.507 57.951 56.287 0.261 0.000 0.936 100 K CB -0.341 32.364 32.500 0.341 0.000 0.722 100 K HN 0.690 nan 8.250 nan 0.000 0.446 101 Y N 2.186 122.595 120.300 0.180 0.000 2.200 101 Y HA -0.160 4.391 4.550 0.001 0.000 0.290 101 Y C 1.851 177.682 175.900 -0.115 0.000 1.137 101 Y CA 1.332 59.413 58.100 -0.032 0.000 1.163 101 Y CB -0.005 38.509 38.460 0.089 0.000 0.988 101 Y HN -0.005 nan 8.280 nan 0.000 0.518 102 I N -2.880 117.742 120.570 0.086 0.000 2.353 102 I HA -0.129 4.041 4.170 0.001 0.000 0.248 102 I C 2.158 178.259 176.117 -0.027 0.000 1.119 102 I CA 1.363 62.668 61.300 0.008 0.000 1.417 102 I CB -0.975 37.171 38.000 0.243 0.000 1.078 102 I HN 0.014 nan 8.210 nan 0.000 0.421 103 S N 1.851 117.563 115.700 0.020 0.000 2.370 103 S HA -0.151 4.319 4.470 0.001 0.000 0.226 103 S C 1.966 176.507 174.600 -0.098 0.000 1.033 103 S CA 1.712 59.916 58.200 0.006 0.000 1.011 103 S CB -0.568 62.656 63.200 0.040 0.000 0.852 103 S HN 0.450 nan 8.310 nan 0.000 0.457 104 L N 1.103 122.190 121.223 -0.226 0.000 2.012 104 L HA -0.050 4.291 4.340 0.001 0.000 0.210 104 L C 1.933 178.616 176.870 -0.312 0.000 1.073 104 L CA 1.597 56.233 54.840 -0.340 0.000 0.748 104 L CB -0.478 41.170 42.059 -0.685 0.000 0.891 104 L HN 0.172 nan 8.230 nan 0.000 0.431 105 I N -1.648 118.635 120.570 -0.478 0.000 2.286 105 I HA -0.233 3.938 4.170 0.001 0.000 0.245 105 I C 1.250 177.083 176.117 -0.473 0.000 1.104 105 I CA 1.406 62.371 61.300 -0.557 0.000 1.397 105 I CB -0.291 37.145 38.000 -0.940 0.000 1.072 105 I HN 0.225 nan 8.210 nan 0.000 0.417 106 Y N -1.290 118.955 120.300 -0.091 0.000 2.555 106 Y HA 0.225 4.776 4.550 0.001 0.000 0.259 106 Y C 1.852 177.726 175.900 -0.043 0.000 1.179 106 Y CA -0.000 58.060 58.100 -0.066 0.000 1.230 106 Y CB -0.140 38.284 38.460 -0.059 0.000 1.146 106 Y HN -0.014 nan 8.280 nan 0.000 0.526 107 T N -0.689 113.900 114.554 0.058 0.000 3.232 107 T HA 0.096 4.447 4.350 0.001 0.000 0.259 107 T C 0.193 174.903 174.700 0.017 0.000 0.987 107 T CA 0.217 62.341 62.100 0.040 0.000 1.096 107 T CB 0.335 69.224 68.868 0.035 0.000 1.131 107 T HN 0.338 nan 8.240 nan 0.000 0.445 108 N N 0.587 119.283 118.700 -0.007 0.000 2.946 108 N HA 0.064 4.805 4.740 0.001 0.000 0.213 108 N C -0.122 175.369 175.510 -0.032 0.000 1.440 108 N CA -0.335 52.712 53.050 -0.004 0.000 0.745 108 N CB 0.048 38.530 38.487 -0.008 0.000 1.471 108 N HN 0.184 nan 8.380 nan 0.000 0.569 109 Y N 2.405 122.623 120.300 -0.135 0.000 2.060 109 Y HA -0.143 4.408 4.550 0.001 0.000 0.276 109 Y C 2.080 177.912 175.900 -0.113 0.000 1.127 109 Y CA 1.918 59.914 58.100 -0.173 0.000 1.104 109 Y CB 0.064 38.408 38.460 -0.192 0.000 0.983 109 Y HN 0.303 nan 8.280 nan 0.000 0.483 110 E N 0.467 120.744 120.200 0.127 0.000 2.033 110 E HA -0.296 4.055 4.350 0.001 0.000 0.199 110 E C 2.344 178.906 176.600 -0.063 0.000 1.011 110 E CA 1.577 58.014 56.400 0.061 0.000 0.815 110 E CB -0.911 28.856 29.700 0.112 0.000 0.755 110 E HN 0.599 nan 8.360 nan 0.000 0.451 111 A N 0.614 123.410 122.820 -0.041 0.000 1.968 111 A HA 0.009 4.330 4.320 0.001 0.000 0.217 111 A C 2.392 179.933 177.584 -0.071 0.000 1.169 111 A CA 1.689 53.699 52.037 -0.044 0.000 0.638 111 A CB -0.620 18.368 19.000 -0.020 0.000 0.812 111 A HN 0.328 nan 8.150 nan 0.000 0.446 112 G N -0.787 107.951 108.800 -0.104 0.000 2.551 112 G HA2 -0.082 3.879 3.960 0.001 0.000 0.216 112 G HA3 -0.082 3.879 3.960 0.001 0.000 0.216 112 G C 1.549 176.379 174.900 -0.117 0.000 1.137 112 G CA 0.771 45.816 45.100 -0.092 0.000 0.798 112 G HN 0.422 nan 8.290 nan 0.000 0.536 113 K N 0.862 121.103 120.400 -0.264 0.000 2.015 113 K HA -0.190 4.130 4.320 0.001 0.000 0.216 113 K C 2.011 178.568 176.600 -0.072 0.000 1.052 113 K CA 2.065 58.184 56.287 -0.281 0.000 0.937 113 K CB -0.313 31.864 32.500 -0.539 0.000 0.719 113 K HN 0.137 nan 8.250 nan 0.000 0.446 114 D N 0.587 120.948 120.400 -0.065 0.000 2.158 114 D HA -0.147 4.493 4.640 0.001 0.000 0.197 114 D C 1.500 177.814 176.300 0.022 0.000 0.995 114 D CA 1.513 55.506 54.000 -0.012 0.000 0.846 114 D CB -0.285 40.504 40.800 -0.017 0.000 0.941 114 D HN 0.355 nan 8.370 nan 0.000 0.456 115 D N -1.362 119.054 120.400 0.027 0.000 2.194 115 D HA -0.102 4.539 4.640 0.001 0.000 0.204 115 D C 1.591 177.937 176.300 0.077 0.000 0.964 115 D CA 0.448 54.472 54.000 0.040 0.000 0.846 115 D CB -0.102 40.717 40.800 0.032 0.000 0.962 115 D HN 0.204 nan 8.370 nan 0.000 0.490 116 Y N 0.981 121.265 120.300 -0.028 0.000 2.114 116 Y HA -0.207 4.343 4.550 0.001 0.000 0.284 116 Y C 1.991 177.913 175.900 0.035 0.000 1.143 116 Y CA 1.202 59.303 58.100 0.002 0.000 1.135 116 Y CB -0.337 38.110 38.460 -0.022 0.000 0.980 116 Y HN -0.160 nan 8.280 nan 0.000 0.499 117 V N 0.051 120.057 119.914 0.155 0.000 2.809 117 V HA -0.200 3.921 4.120 0.001 0.000 0.256 117 V C 2.156 178.263 176.094 0.022 0.000 1.080 117 V CA 1.777 64.131 62.300 0.090 0.000 1.102 117 V CB -0.597 31.299 31.823 0.121 0.000 0.705 117 V HN 0.170 nan 8.190 nan 0.000 0.475 118 K N 1.250 121.658 120.400 0.014 0.000 2.025 118 K HA -0.010 4.311 4.320 0.001 0.000 0.207 118 K C 2.157 178.740 176.600 -0.027 0.000 1.049 118 K CA 1.592 57.879 56.287 0.000 0.000 0.933 118 K CB -0.717 31.786 32.500 0.004 0.000 0.714 118 K HN 0.425 nan 8.250 nan 0.000 0.438 119 A N 0.355 123.135 122.820 -0.067 0.000 2.119 119 A HA -0.035 4.285 4.320 0.001 0.000 0.217 119 A C 2.023 179.530 177.584 -0.129 0.000 1.153 119 A CA 0.721 52.702 52.037 -0.093 0.000 0.692 119 A CB -0.513 18.419 19.000 -0.112 0.000 0.799 119 A HN 0.259 nan 8.150 nan 0.000 0.458 120 L N -0.368 120.754 121.223 -0.168 0.000 1.990 120 L HA -0.171 4.170 4.340 0.001 0.000 0.213 120 L C -0.332 176.505 176.870 -0.055 0.000 1.072 120 L CA 2.102 56.846 54.840 -0.159 0.000 0.755 120 L CB -1.316 40.685 42.059 -0.097 0.000 0.889 120 L HN 0.232 nan 8.230 nan 0.000 0.432 121 P HA -0.200 nan 4.420 nan 0.000 0.216 121 P C 1.386 178.748 177.300 0.104 0.000 1.157 121 P CA 1.954 65.177 63.100 0.204 0.000 0.880 121 P CB -0.242 31.577 31.700 0.199 0.000 0.791 122 G N -0.932 107.883 108.800 0.025 0.000 2.470 122 G HA2 -0.236 3.724 3.960 0.001 0.000 0.220 122 G HA3 -0.236 3.724 3.960 0.001 0.000 0.220 122 G C 1.542 176.396 174.900 -0.077 0.000 1.121 122 G CA 0.543 45.633 45.100 -0.016 0.000 0.766 122 G HN 0.263 nan 8.290 nan 0.000 0.553 123 Q N -0.418 119.317 119.800 -0.108 0.000 2.250 123 Q HA 0.217 4.557 4.340 0.001 0.000 0.200 123 Q C 2.635 178.534 176.000 -0.170 0.000 0.941 123 Q CA 0.389 56.111 55.803 -0.136 0.000 0.872 123 Q CB 0.053 28.704 28.738 -0.145 0.000 0.965 123 Q HN 0.497 nan 8.270 nan 0.000 0.480 124 L N 0.216 121.292 121.223 -0.245 0.000 2.307 124 L HA -0.030 4.311 4.340 0.001 0.000 0.211 124 L C 2.312 178.877 176.870 -0.507 0.000 1.099 124 L CA 0.360 54.977 54.840 -0.371 0.000 0.816 124 L CB -0.196 41.460 42.059 -0.673 0.000 0.952 124 L HN 0.053 nan 8.230 nan 0.000 0.455 125 K N 1.029 121.178 120.400 -0.418 0.000 2.077 125 K HA -0.203 4.117 4.320 0.001 0.000 0.213 125 K C -0.597 175.877 176.600 -0.211 0.000 1.051 125 K CA 1.881 58.061 56.287 -0.178 0.000 0.929 125 K CB -1.118 31.398 32.500 0.026 0.000 0.715 125 K HN 0.095 nan 8.250 nan 0.000 0.451 126 P HA -0.161 nan 4.420 nan 0.000 0.216 126 P C 0.799 177.828 177.300 -0.451 0.000 1.154 126 P CA 1.409 64.252 63.100 -0.429 0.000 0.865 126 P CB -0.061 31.265 31.700 -0.623 0.000 0.789 127 F N -0.640 119.182 119.950 -0.213 0.000 2.259 127 F HA -0.085 4.442 4.527 0.001 0.000 0.298 127 F C 2.425 178.095 175.800 -0.217 0.000 1.088 127 F CA 1.019 58.880 58.000 -0.233 0.000 1.358 127 F CB -1.170 37.654 39.000 -0.293 0.000 1.040 127 F HN -0.035 nan 8.300 nan 0.000 0.505 128 E N 0.292 120.451 120.200 -0.068 0.000 2.058 128 E HA -0.180 4.170 4.350 0.001 0.000 0.194 128 E C 2.100 178.698 176.600 -0.003 0.000 0.997 128 E CA 2.200 58.599 56.400 -0.001 0.000 0.801 128 E CB -0.376 29.409 29.700 0.142 0.000 0.746 128 E HN 0.233 nan 8.360 nan 0.000 0.450 129 T N 0.920 115.458 114.554 -0.027 0.000 2.635 129 T HA -0.189 4.161 4.350 0.001 0.000 0.267 129 T C 1.831 176.507 174.700 -0.040 0.000 1.040 129 T CA 1.537 63.616 62.100 -0.036 0.000 1.156 129 T CB -0.389 68.439 68.868 -0.067 0.000 0.863 129 T HN 0.134 nan 8.240 nan 0.000 0.430 130 L N 0.015 121.203 121.223 -0.057 0.000 2.042 130 L HA -0.103 4.237 4.340 0.001 0.000 0.210 130 L C 2.460 179.318 176.870 -0.020 0.000 1.076 130 L CA 0.822 55.639 54.840 -0.038 0.000 0.749 130 L CB -0.438 41.605 42.059 -0.026 0.000 0.893 130 L HN 0.210 nan 8.230 nan 0.000 0.432 131 L N -0.470 120.737 121.223 -0.027 0.000 2.017 131 L HA -0.200 4.141 4.340 0.001 0.000 0.208 131 L C 2.758 179.626 176.870 -0.003 0.000 1.073 131 L CA 2.070 56.897 54.840 -0.021 0.000 0.745 131 L CB -0.639 41.383 42.059 -0.061 0.000 0.894 131 L HN 0.258 nan 8.230 nan 0.000 0.432 132 S N -1.180 114.519 115.700 -0.002 0.000 2.419 132 S HA -0.188 4.283 4.470 0.001 0.000 0.233 132 S C 1.701 176.300 174.600 -0.001 0.000 1.016 132 S CA 0.745 58.946 58.200 0.002 0.000 0.974 132 S CB -0.466 62.736 63.200 0.005 0.000 0.786 132 S HN 0.506 nan 8.310 nan 0.000 0.492 133 Q N 1.509 121.306 119.800 -0.005 0.000 2.291 133 Q HA 0.082 4.423 4.340 0.001 0.000 0.205 133 Q C 0.564 176.564 176.000 0.000 0.000 0.970 133 Q CA 0.608 56.408 55.803 -0.005 0.000 0.876 133 Q CB -0.476 28.257 28.738 -0.009 0.000 0.935 133 Q HN 0.656 nan 8.270 nan 0.000 0.455 134 N N 0.766 119.469 118.700 0.005 0.000 2.564 134 N HA 0.080 4.820 4.740 0.001 0.000 0.248 134 N C -0.891 174.623 175.510 0.005 0.000 0.986 134 N CA -0.046 53.011 53.050 0.011 0.000 0.921 134 N CB 0.551 39.052 38.487 0.024 0.000 1.136 134 N HN -0.180 nan 8.380 nan 0.000 0.509 135 Q N 1.737 121.536 119.800 -0.002 0.000 2.453 135 Q HA -0.182 4.159 4.340 0.001 0.000 0.294 135 Q C 0.830 176.823 176.000 -0.012 0.000 1.295 135 Q CA 1.118 56.914 55.803 -0.012 0.000 0.853 135 Q CB -1.717 27.005 28.738 -0.026 0.000 1.193 135 Q HN 1.012 nan 8.270 nan 0.000 0.461 136 G N -1.469 107.328 108.800 -0.005 0.000 2.309 136 G HA2 -0.081 3.880 3.960 0.001 0.000 0.286 136 G HA3 -0.081 3.880 3.960 0.001 0.000 0.286 136 G C 0.858 175.760 174.900 0.004 0.000 1.002 136 G CA 1.015 46.114 45.100 -0.002 0.000 0.786 136 G HN 1.837 nan 8.290 nan 0.000 0.511 137 G N -1.067 107.737 108.800 0.007 0.000 2.272 137 G HA2 -0.259 3.702 3.960 0.001 0.000 0.280 137 G HA3 -0.259 3.702 3.960 0.001 0.000 0.280 137 G C 0.698 175.606 174.900 0.014 0.000 1.067 137 G CA 1.236 46.351 45.100 0.024 0.000 0.902 137 G HN 1.162 nan 8.290 nan 0.000 0.500 138 K N -0.843 119.541 120.400 -0.026 0.000 2.334 138 K HA 0.175 4.496 4.320 0.001 0.000 0.195 138 K C 2.372 178.881 176.600 -0.151 0.000 1.045 138 K CA 1.689 57.936 56.287 -0.066 0.000 1.004 138 K CB 0.212 32.674 32.500 -0.062 0.000 0.837 138 K HN 0.533 nan 8.250 nan 0.000 0.510 139 T N -1.897 112.551 114.554 -0.177 0.000 3.507 139 T HA 0.330 4.681 4.350 0.001 0.000 0.197 139 T C 0.397 174.786 174.700 -0.517 0.000 0.847 139 T CA -0.143 61.688 62.100 -0.448 0.000 1.531 139 T CB -0.098 68.571 68.868 -0.331 0.000 1.834 139 T HN -0.094 nan 8.240 nan 0.000 0.433 140 F N -1.100 118.887 119.950 0.061 0.000 3.012 140 F HA 0.661 5.189 4.527 0.001 0.000 0.346 140 F C 0.425 176.302 175.800 0.128 0.000 1.239 140 F CA -1.773 56.291 58.000 0.106 0.000 1.028 140 F CB 0.810 39.808 39.000 -0.004 0.000 1.497 140 F HN 0.061 nan 8.300 nan 0.000 0.521 141 I N 0.256 121.021 120.570 0.326 0.000 3.956 141 I HA 0.359 4.530 4.170 0.001 0.000 0.333 141 I C -0.239 175.912 176.117 0.056 0.000 1.302 141 I CA 0.459 61.827 61.300 0.112 0.000 1.122 141 I CB 0.345 38.352 38.000 0.012 0.000 1.013 141 I HN 0.131 nan 8.210 nan 0.000 0.405 142 V N 0.877 120.840 119.914 0.081 0.000 3.333 142 V HA 0.636 4.756 4.120 0.001 0.000 0.288 142 V C 0.029 176.165 176.094 0.070 0.000 0.895 142 V CA 0.450 62.772 62.300 0.038 0.000 1.226 142 V CB -0.308 31.497 31.823 -0.029 0.000 0.873 142 V HN 0.586 nan 8.190 nan 0.000 0.492 143 G N 3.846 112.702 108.800 0.092 0.000 2.545 143 G HA2 -0.188 3.773 3.960 0.001 0.000 0.216 143 G HA3 -0.188 3.773 3.960 0.001 0.000 0.216 143 G C 0.171 175.170 174.900 0.164 0.000 1.314 143 G CA 0.311 45.469 45.100 0.096 0.000 0.906 143 G HN 0.463 nan 8.290 nan 0.000 0.563 144 D N 1.144 121.629 120.400 0.141 0.000 2.183 144 D HA 0.026 4.667 4.640 0.001 0.000 0.203 144 D C 1.490 177.989 176.300 0.332 0.000 0.969 144 D CA 1.907 56.006 54.000 0.164 0.000 0.842 144 D CB 0.118 40.973 40.800 0.093 0.000 0.957 144 D HN 0.772 nan 8.370 nan 0.000 0.484 145 Q N 0.072 120.027 119.800 0.258 0.000 2.377 145 Q HA 0.464 4.805 4.340 0.001 0.000 0.271 145 Q C -0.286 175.552 176.000 -0.270 0.000 1.077 145 Q CA -0.797 55.082 55.803 0.126 0.000 0.820 145 Q CB 2.279 31.048 28.738 0.052 0.000 1.347 145 Q HN -0.042 nan 8.270 nan 0.000 0.444 146 I N 2.334 122.451 120.570 -0.756 0.000 2.872 146 I HA -0.041 4.129 4.170 0.001 0.000 0.291 146 I C -0.278 175.571 176.117 -0.445 0.000 1.216 146 I CA 0.812 61.510 61.300 -1.004 0.000 1.424 146 I CB 0.617 38.089 38.000 -0.880 0.000 1.351 146 I HN 0.924 nan 8.210 nan 0.000 0.592 147 S N 5.079 120.525 115.700 -0.423 0.000 2.627 147 S HA 0.342 4.813 4.470 0.001 0.000 0.283 147 S C 0.453 174.929 174.600 -0.205 0.000 1.127 147 S CA -0.859 57.175 58.200 -0.277 0.000 0.863 147 S CB 1.300 64.260 63.200 -0.399 0.000 1.121 147 S HN 0.607 nan 8.310 nan 0.000 0.479 148 F N 0.596 120.510 119.950 -0.059 0.000 2.126 148 F HA 0.063 4.590 4.527 0.001 0.000 0.299 148 F C 2.289 178.077 175.800 -0.020 0.000 1.096 148 F CA 1.146 59.163 58.000 0.027 0.000 1.255 148 F CB -1.317 37.597 39.000 -0.142 0.000 0.997 148 F HN 0.632 nan 8.300 nan 0.000 0.479 149 A N 0.332 122.642 122.820 -0.850 0.000 2.131 149 A HA -0.198 4.123 4.320 0.001 0.000 0.220 149 A C 1.966 179.378 177.584 -0.288 0.000 1.158 149 A CA 1.920 53.642 52.037 -0.524 0.000 0.665 149 A CB -1.092 17.511 19.000 -0.662 0.000 0.795 149 A HN 0.615 nan 8.150 nan 0.000 0.460 150 D N -1.645 118.559 120.400 -0.327 0.000 2.149 150 D HA -0.103 4.538 4.640 0.001 0.000 0.201 150 D C 1.511 177.632 176.300 -0.298 0.000 0.972 150 D CA 1.209 55.034 54.000 -0.291 0.000 0.835 150 D CB -0.103 40.391 40.800 -0.509 0.000 0.966 150 D HN 0.622 nan 8.370 nan 0.000 0.476 151 Y N 1.479 121.714 120.300 -0.109 0.000 2.133 151 Y HA -0.123 4.427 4.550 0.001 0.000 0.287 151 Y C 2.248 178.111 175.900 -0.061 0.000 1.134 151 Y CA 0.985 59.033 58.100 -0.087 0.000 1.133 151 Y CB -0.764 37.631 38.460 -0.108 0.000 0.987 151 Y HN -0.025 nan 8.280 nan 0.000 0.502 152 N N 0.110 118.872 118.700 0.103 0.000 2.166 152 N HA -0.205 4.536 4.740 0.001 0.000 0.186 152 N C 1.873 177.354 175.510 -0.049 0.000 1.019 152 N CA 0.880 53.947 53.050 0.030 0.000 0.856 152 N CB -0.175 38.337 38.487 0.041 0.000 0.993 152 N HN 0.213 nan 8.380 nan 0.000 0.426 153 L N 1.077 122.233 121.223 -0.113 0.000 2.093 153 L HA -0.033 4.308 4.340 0.001 0.000 0.208 153 L C 2.027 178.829 176.870 -0.113 0.000 1.085 153 L CA 1.155 55.855 54.840 -0.233 0.000 0.755 153 L CB -0.788 41.069 42.059 -0.337 0.000 0.904 153 L HN 0.260 nan 8.230 nan 0.000 0.435 154 L N -0.354 120.875 121.223 0.010 0.000 2.056 154 L HA -0.172 4.169 4.340 0.001 0.000 0.207 154 L C 2.106 179.004 176.870 0.046 0.000 1.078 154 L CA 2.125 57.005 54.840 0.068 0.000 0.749 154 L CB -0.848 41.236 42.059 0.041 0.000 0.901 154 L HN 0.418 nan 8.230 nan 0.000 0.433 155 D N -0.974 119.452 120.400 0.044 0.000 2.149 155 D HA -0.234 4.406 4.640 0.001 0.000 0.198 155 D C 2.102 178.403 176.300 0.003 0.000 0.990 155 D CA 1.258 55.288 54.000 0.050 0.000 0.839 155 D CB -0.078 40.752 40.800 0.050 0.000 0.948 155 D HN 0.298 nan 8.370 nan 0.000 0.460 156 L N 0.114 121.316 121.223 -0.035 0.000 1.994 156 L HA -0.058 4.282 4.340 0.001 0.000 0.208 156 L C 2.177 179.074 176.870 0.043 0.000 1.071 156 L CA 1.532 56.355 54.840 -0.029 0.000 0.745 156 L CB -0.604 41.385 42.059 -0.116 0.000 0.892 156 L HN 0.177 nan 8.230 nan 0.000 0.431 157 L N -1.503 119.712 121.223 -0.014 0.000 2.141 157 L HA -0.211 4.129 4.340 0.001 0.000 0.209 157 L C 2.387 179.312 176.870 0.092 0.000 1.094 157 L CA 0.920 55.778 54.840 0.030 0.000 0.763 157 L CB -0.614 41.445 42.059 -0.001 0.000 0.908 157 L HN 0.277 nan 8.230 nan 0.000 0.437 158 L N 0.135 121.404 121.223 0.077 0.000 2.056 158 L HA -0.178 4.163 4.340 0.001 0.000 0.207 158 L C 2.593 179.502 176.870 0.066 0.000 1.078 158 L CA 1.289 56.182 54.840 0.089 0.000 0.749 158 L CB -0.658 41.470 42.059 0.114 0.000 0.901 158 L HN 0.303 nan 8.230 nan 0.000 0.433 159 I N -2.492 118.075 120.570 -0.005 0.000 2.315 159 I HA -0.254 3.917 4.170 0.001 0.000 0.248 159 I C 2.259 178.307 176.117 -0.116 0.000 1.117 159 I CA 1.658 62.891 61.300 -0.111 0.000 1.404 159 I CB -0.807 36.954 38.000 -0.399 0.000 1.071 159 I HN 0.197 nan 8.210 nan 0.000 0.419 160 H N 1.007 120.043 119.070 -0.056 0.000 2.489 160 H HA -0.023 4.534 4.556 0.001 0.000 0.293 160 H C 2.097 177.488 175.328 0.105 0.000 1.066 160 H CA 1.401 57.490 56.048 0.069 0.000 1.305 160 H CB 0.063 29.850 29.762 0.042 0.000 1.386 160 H HN 0.388 nan 8.280 nan 0.000 0.551 161 E N 0.028 120.332 120.200 0.174 0.000 2.299 161 E HA -0.053 4.298 4.350 0.001 0.000 0.193 161 E C 2.132 178.802 176.600 0.116 0.000 0.998 161 E CA 0.254 56.738 56.400 0.140 0.000 0.851 161 E CB 0.293 30.063 29.700 0.116 0.000 0.795 161 E HN 0.288 nan 8.360 nan 0.000 0.492 162 V N 1.339 121.314 119.914 0.103 0.000 2.323 162 V HA -0.195 3.925 4.120 0.001 0.000 0.244 162 V C 2.524 178.686 176.094 0.113 0.000 1.041 162 V CA 1.194 63.550 62.300 0.093 0.000 1.025 162 V CB -0.409 31.460 31.823 0.076 0.000 0.656 162 V HN 0.209 nan 8.190 nan 0.000 0.451 163 L N 0.271 121.578 121.223 0.140 0.000 2.056 163 L HA 0.053 4.393 4.340 0.001 0.000 0.207 163 L C 1.470 178.436 176.870 0.159 0.000 1.078 163 L CA 1.792 56.731 54.840 0.166 0.000 0.749 163 L CB -0.138 42.043 42.059 0.204 0.000 0.901 163 L HN 0.295 nan 8.230 nan 0.000 0.433 164 A N 0.069 122.994 122.820 0.175 0.000 3.297 164 A HA 0.446 4.766 4.320 0.001 0.000 0.304 164 A C -2.501 175.161 177.584 0.129 0.000 0.963 164 A CA -1.057 51.074 52.037 0.156 0.000 0.935 164 A CB -0.335 18.783 19.000 0.197 0.000 1.093 164 A HN 0.111 nan 8.150 nan 0.000 0.480 165 P HA 0.245 nan 4.420 nan 0.000 0.258 165 P C 0.918 178.266 177.300 0.080 0.000 1.214 165 P CA 1.730 64.885 63.100 0.091 0.000 0.872 165 P CB 0.246 31.992 31.700 0.076 0.000 0.890 166 G N 2.205 111.058 108.800 0.088 0.000 2.559 166 G HA2 -0.234 3.727 3.960 0.001 0.000 0.202 166 G HA3 -0.234 3.727 3.960 0.001 0.000 0.202 166 G C 0.995 175.948 174.900 0.089 0.000 0.992 166 G CA 0.092 45.236 45.100 0.073 0.000 0.764 166 G HN 0.552 nan 8.290 nan 0.000 0.525 167 C N -0.113 119.262 119.300 0.124 0.000 2.436 167 C HA 0.235 4.696 4.460 0.001 0.000 0.277 167 C C 2.391 177.523 174.990 0.237 0.000 1.241 167 C CA 1.380 60.499 59.018 0.169 0.000 1.721 167 C CB -1.362 26.485 27.740 0.178 0.000 2.043 167 C HN 0.250 nan 8.230 nan 0.000 0.472 168 L N 1.872 123.221 121.223 0.211 0.000 2.275 168 L HA -0.017 4.324 4.340 0.001 0.000 0.215 168 L C 1.917 178.895 176.870 0.181 0.000 1.119 168 L CA 1.703 56.694 54.840 0.252 0.000 0.790 168 L CB -1.047 41.113 42.059 0.168 0.000 0.919 168 L HN 0.304 nan 8.230 nan 0.000 0.443 169 D N -0.492 119.965 120.400 0.094 0.000 2.271 169 D HA -0.161 4.479 4.640 0.001 0.000 0.207 169 D C 1.997 178.270 176.300 -0.046 0.000 0.983 169 D CA 1.246 55.264 54.000 0.029 0.000 0.878 169 D CB 0.006 40.817 40.800 0.019 0.000 0.920 169 D HN 0.384 nan 8.370 nan 0.000 0.479 170 A N -0.728 122.004 122.820 -0.147 0.000 2.267 170 A HA 0.142 4.463 4.320 0.001 0.000 0.213 170 A C 0.332 177.582 177.584 -0.557 0.000 1.192 170 A CA -0.245 51.570 52.037 -0.370 0.000 0.851 170 A CB 0.015 18.690 19.000 -0.540 0.000 0.881 170 A HN 0.048 nan 8.150 nan 0.000 0.494 171 F N 0.195 120.147 119.950 0.003 0.000 2.387 171 F HA 0.342 4.869 4.527 0.001 0.000 0.332 171 F C -1.925 173.879 175.800 0.006 0.000 1.174 171 F CA -2.360 55.640 58.000 -0.000 0.000 1.257 171 F CB 0.905 39.904 39.000 -0.002 0.000 1.569 171 F HN 0.087 nan 8.300 nan 0.000 0.554 172 P HA -0.170 nan 4.420 nan 0.000 0.215 172 P C 1.806 179.155 177.300 0.080 0.000 1.157 172 P CA 1.093 64.230 63.100 0.063 0.000 0.863 172 P CB 0.319 32.032 31.700 0.021 0.000 0.787 173 L N -1.363 119.910 121.223 0.082 0.000 2.021 173 L HA -0.200 4.141 4.340 0.001 0.000 0.215 173 L C 2.367 179.301 176.870 0.107 0.000 1.074 173 L CA 1.835 56.722 54.840 0.080 0.000 0.760 173 L CB -1.992 40.104 42.059 0.062 0.000 0.889 173 L HN -0.027 nan 8.230 nan 0.000 0.433 174 L N -1.101 120.187 121.223 0.108 0.000 2.141 174 L HA -0.115 4.225 4.340 0.001 0.000 0.209 174 L C 2.519 179.475 176.870 0.144 0.000 1.094 174 L CA 1.591 56.476 54.840 0.075 0.000 0.763 174 L CB -0.668 41.421 42.059 0.050 0.000 0.908 174 L HN 0.335 nan 8.230 nan 0.000 0.437 175 S N -0.637 115.150 115.700 0.144 0.000 2.371 175 S HA -0.033 4.438 4.470 0.001 0.000 0.224 175 S C 2.107 176.776 174.600 0.114 0.000 1.029 175 S CA 0.760 59.035 58.200 0.125 0.000 0.978 175 S CB -0.656 62.607 63.200 0.104 0.000 0.833 175 S HN 0.483 nan 8.310 nan 0.000 0.466 176 A N 0.984 123.867 122.820 0.106 0.000 1.969 176 A HA -0.045 4.276 4.320 0.001 0.000 0.218 176 A C 1.956 179.601 177.584 0.102 0.000 1.169 176 A CA 1.317 53.403 52.037 0.081 0.000 0.635 176 A CB -0.981 18.055 19.000 0.061 0.000 0.810 176 A HN 0.562 nan 8.150 nan 0.000 0.445 177 Y N 1.071 121.372 120.300 0.001 0.000 2.165 177 Y HA -0.226 4.325 4.550 0.001 0.000 0.286 177 Y C 2.413 178.313 175.900 0.000 0.000 1.155 177 Y CA 2.348 60.444 58.100 -0.006 0.000 1.164 177 Y CB -0.238 38.221 38.460 -0.003 0.000 0.978 177 Y HN 0.216 nan 8.280 nan 0.000 0.513 178 V N -1.276 118.748 119.914 0.184 0.000 2.453 178 V HA -0.019 4.101 4.120 0.001 0.000 0.247 178 V C 2.300 178.398 176.094 0.005 0.000 1.048 178 V CA 1.945 64.291 62.300 0.076 0.000 1.049 178 V CB -1.615 30.279 31.823 0.117 0.000 0.672 178 V HN 0.414 nan 8.190 nan 0.000 0.457 179 G N 0.367 109.182 108.800 0.025 0.000 2.422 179 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 179 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 179 G C 1.776 176.662 174.900 -0.023 0.000 1.146 179 G CA 1.077 46.182 45.100 0.007 0.000 0.769 179 G HN 0.662 nan 8.290 nan 0.000 0.547 180 R N -0.561 119.907 120.500 -0.053 0.000 2.055 180 R HA 0.193 4.534 4.340 0.001 0.000 0.221 180 R C 2.322 178.558 176.300 -0.106 0.000 1.154 180 R CA 0.403 56.454 56.100 -0.081 0.000 0.975 180 R CB -0.470 29.769 30.300 -0.102 0.000 0.869 180 R HN 0.214 nan 8.270 nan 0.000 0.437 181 L N 1.446 122.555 121.223 -0.191 0.000 2.191 181 L HA -0.056 4.284 4.340 0.001 0.000 0.212 181 L C 2.345 179.164 176.870 -0.085 0.000 1.103 181 L CA 1.414 56.155 54.840 -0.166 0.000 0.769 181 L CB -0.294 41.575 42.059 -0.317 0.000 0.908 181 L HN 0.189 nan 8.230 nan 0.000 0.438 182 S N -0.729 114.935 115.700 -0.061 0.000 2.402 182 S HA -0.110 4.360 4.470 0.001 0.000 0.229 182 S C 2.230 176.823 174.600 -0.012 0.000 1.021 182 S CA 0.930 59.116 58.200 -0.023 0.000 0.974 182 S CB -0.305 62.889 63.200 -0.009 0.000 0.800 182 S HN 0.514 nan 8.310 nan 0.000 0.484 183 A N 2.610 125.419 122.820 -0.017 0.000 1.902 183 A HA -0.125 4.196 4.320 0.001 0.000 0.217 183 A C 1.256 178.842 177.584 0.003 0.000 1.181 183 A CA 0.633 52.665 52.037 -0.007 0.000 0.623 183 A CB -0.678 18.314 19.000 -0.014 0.000 0.818 183 A HN 0.639 nan 8.150 nan 0.000 0.443 184 R N 0.869 121.372 120.500 0.006 0.000 2.633 184 R HA 0.027 4.368 4.340 0.001 0.000 0.357 184 R C -2.007 174.313 176.300 0.033 0.000 0.923 184 R CA -0.315 55.799 56.100 0.023 0.000 1.046 184 R CB -0.413 29.909 30.300 0.036 0.000 0.924 184 R HN 0.312 nan 8.270 nan 0.000 0.413 185 P HA -0.135 nan 4.420 nan 0.000 0.231 185 P C 0.537 177.864 177.300 0.045 0.000 1.158 185 P CA 0.934 64.053 63.100 0.032 0.000 0.763 185 P CB 0.254 31.969 31.700 0.025 0.000 0.805 186 K N -0.745 119.686 120.400 0.051 0.000 2.103 186 K HA -0.065 4.255 4.320 0.001 0.000 0.204 186 K C 2.046 178.700 176.600 0.089 0.000 1.052 186 K CA 0.576 56.901 56.287 0.064 0.000 0.945 186 K CB -0.421 32.111 32.500 0.053 0.000 0.722 186 K HN 0.021 nan 8.250 nan 0.000 0.443 187 L N 1.865 123.136 121.223 0.080 0.000 2.023 187 L HA -0.129 4.211 4.340 0.001 0.000 0.205 187 L C 2.102 179.035 176.870 0.105 0.000 1.073 187 L CA 1.815 56.715 54.840 0.101 0.000 0.745 187 L CB -0.474 41.634 42.059 0.081 0.000 0.900 187 L HN -0.006 nan 8.230 nan 0.000 0.435 188 K N -0.721 119.712 120.400 0.054 0.000 2.113 188 K HA -0.220 4.101 4.320 0.001 0.000 0.208 188 K C 1.889 178.505 176.600 0.027 0.000 1.047 188 K CA 1.422 57.722 56.287 0.023 0.000 0.928 188 K CB -0.148 32.363 32.500 0.018 0.000 0.716 188 K HN 0.468 nan 8.250 nan 0.000 0.446 189 A N 0.641 123.498 122.820 0.061 0.000 1.873 189 A HA -0.166 4.154 4.320 0.001 0.000 0.215 189 A C 1.962 179.595 177.584 0.082 0.000 1.186 189 A CA 1.271 53.347 52.037 0.064 0.000 0.616 189 A CB -0.754 18.295 19.000 0.082 0.000 0.823 189 A HN 0.479 nan 8.150 nan 0.000 0.442 190 F N 0.634 120.569 119.950 -0.025 0.000 2.134 190 F HA -0.073 4.455 4.527 0.001 0.000 0.299 190 F C 1.688 177.388 175.800 -0.166 0.000 1.097 190 F CA 1.489 59.471 58.000 -0.031 0.000 1.264 190 F CB -0.224 38.783 39.000 0.011 0.000 1.001 190 F HN 0.109 nan 8.300 nan 0.000 0.479 191 L N -0.226 120.815 121.223 -0.303 0.000 2.633 191 L HA -0.041 4.299 4.340 0.001 0.000 0.235 191 L C 1.739 178.420 176.870 -0.315 0.000 1.163 191 L CA 0.735 55.172 54.840 -0.673 0.000 0.859 191 L CB -0.771 41.047 42.059 -0.402 0.000 0.973 191 L HN 0.293 nan 8.230 nan 0.000 0.451 192 A N -1.196 121.525 122.820 -0.166 0.000 2.545 192 A HA 0.216 4.537 4.320 0.001 0.000 0.263 192 A C 0.930 178.486 177.584 -0.047 0.000 1.202 192 A CA -0.177 51.830 52.037 -0.049 0.000 0.959 192 A CB 0.143 19.130 19.000 -0.022 0.000 1.124 192 A HN 0.271 nan 8.150 nan 0.000 0.543 193 S N -0.027 115.604 115.700 -0.115 0.000 2.585 193 S HA 0.361 4.832 4.470 0.001 0.000 0.273 193 S C -1.691 172.886 174.600 -0.039 0.000 1.339 193 S CA -0.745 57.408 58.200 -0.077 0.000 1.028 193 S CB 0.986 64.120 63.200 -0.109 0.000 0.906 193 S HN 0.014 nan 8.310 nan 0.000 0.528 194 P HA -0.282 nan 4.420 nan 0.000 0.216 194 P C 1.321 178.620 177.300 -0.001 0.000 1.151 194 P CA 2.233 65.331 63.100 -0.003 0.000 0.953 194 P CB -0.177 31.524 31.700 0.001 0.000 0.789 195 E N -2.549 117.656 120.200 0.008 0.000 2.526 195 E HA -0.223 4.128 4.350 0.001 0.000 0.205 195 E C 1.427 178.048 176.600 0.035 0.000 1.104 195 E CA 0.777 57.205 56.400 0.046 0.000 0.899 195 E CB -0.753 29.014 29.700 0.111 0.000 0.838 195 E HN 0.422 nan 8.360 nan 0.000 0.564 196 Y N -0.664 119.514 120.300 -0.203 0.000 2.678 196 Y HA 0.125 4.675 4.550 0.001 0.000 0.274 196 Y C 1.999 177.829 175.900 -0.116 0.000 1.114 196 Y CA 0.457 58.415 58.100 -0.237 0.000 1.274 196 Y CB 0.006 38.119 38.460 -0.580 0.000 1.438 196 Y HN -0.008 nan 8.280 nan 0.000 0.493 197 V N 1.645 121.592 119.914 0.055 0.000 2.594 197 V HA -0.194 3.927 4.120 0.001 0.000 0.253 197 V C 0.914 176.979 176.094 -0.048 0.000 1.069 197 V CA 2.394 64.703 62.300 0.015 0.000 1.082 197 V CB -0.531 31.329 31.823 0.063 0.000 0.680 197 V HN 0.500 nan 8.190 nan 0.000 0.469 198 N N 0.082 118.759 118.700 -0.038 0.000 2.322 198 N HA 0.178 4.919 4.740 0.001 0.000 0.194 198 N C -0.218 175.269 175.510 -0.039 0.000 1.126 198 N CA 0.146 53.179 53.050 -0.028 0.000 0.845 198 N CB 0.260 38.743 38.487 -0.007 0.000 0.976 198 N HN 0.349 nan 8.380 nan 0.000 0.475 199 L N 2.110 123.284 121.223 -0.080 0.000 2.317 199 L HA 0.418 4.758 4.340 0.001 0.000 0.281 199 L C -1.967 174.855 176.870 -0.081 0.000 1.024 199 L CA -1.950 52.854 54.840 -0.061 0.000 0.810 199 L CB 1.530 43.560 42.059 -0.048 0.000 1.240 199 L HN -0.061 nan 8.230 nan 0.000 0.427 200 P HA 0.100 nan 4.420 nan 0.000 0.269 200 P C 0.880 178.170 177.300 -0.017 0.000 1.209 200 P CA -0.022 63.061 63.100 -0.027 0.000 0.776 200 P CB 1.061 32.756 31.700 -0.008 0.000 0.876 201 I N 2.371 122.930 120.570 -0.018 0.000 2.133 201 I HA -0.239 3.931 4.170 0.001 0.000 0.238 201 I C 1.553 177.718 176.117 0.080 0.000 1.074 201 I CA 1.880 63.190 61.300 0.015 0.000 1.342 201 I CB -0.499 37.516 38.000 0.025 0.000 1.053 201 I HN 0.417 nan 8.210 nan 0.000 0.404 202 N N -0.904 117.831 118.700 0.059 0.000 2.197 202 N HA 0.181 4.922 4.740 0.001 0.000 0.201 202 N C 1.024 176.627 175.510 0.154 0.000 1.148 202 N CA 0.575 53.693 53.050 0.112 0.000 0.883 202 N CB 1.552 40.009 38.487 -0.050 0.000 1.012 202 N HN 0.448 nan 8.380 nan 0.000 0.507 203 G N 2.493 111.331 108.800 0.063 0.000 5.426 203 G HA2 -0.467 3.494 3.960 0.001 0.000 0.297 203 G HA3 -0.467 3.494 3.960 0.001 0.000 0.297 203 G C 1.052 175.962 174.900 0.017 0.000 1.422 203 G CA 0.557 45.673 45.100 0.027 0.000 0.938 203 G HN 0.467 nan 8.290 nan 0.000 0.754 204 N N 3.076 121.827 118.700 0.085 0.000 2.396 204 N HA 0.123 4.864 4.740 0.001 0.000 0.191 204 N C 1.820 177.296 175.510 -0.057 0.000 1.015 204 N CA 3.036 56.109 53.050 0.038 0.000 0.893 204 N CB -0.889 37.683 38.487 0.142 0.000 0.956 204 N HN 2.443 nan 8.380 nan 0.000 0.445 205 G N -1.184 107.565 108.800 -0.086 0.000 2.168 205 G HA2 -0.206 3.754 3.960 0.001 0.000 0.197 205 G HA3 -0.206 3.754 3.960 0.001 0.000 0.197 205 G C -0.216 174.557 174.900 -0.212 0.000 0.997 205 G CA 0.167 45.195 45.100 -0.120 0.000 0.658 205 G HN 0.559 nan 8.290 nan 0.000 0.513 206 K N 0.420 120.644 120.400 -0.293 0.000 2.267 206 K HA 0.835 5.155 4.320 0.001 0.000 0.246 206 K C 0.271 176.657 176.600 -0.356 0.000 0.954 206 K CA -0.336 55.641 56.287 -0.517 0.000 0.824 206 K CB 1.504 33.525 32.500 -0.798 0.000 1.167 206 K HN 0.647 nan 8.250 nan 0.000 0.431 207 Q N 0.000 119.610 119.800 -0.317 0.000 2.315 207 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 207 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 207 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 207 Q HN 0.000 nan 8.270 nan 0.000 0.481