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 1o1m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKWLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 H N 2.998 122.048 119.070 -0.034 0.000 3.379 2 H HA -0.087 4.469 4.556 0.001 0.000 0.298 2 H C -2.252 173.054 175.328 -0.037 0.000 0.834 2 H CA 0.914 56.941 56.048 -0.035 0.000 0.911 2 H CB -0.984 28.762 29.762 -0.027 0.000 1.500 2 H HN 0.381 nan 8.280 nan 0.000 0.324 3 L N 4.598 125.695 121.223 -0.210 0.000 2.344 3 L HA 0.372 4.713 4.340 0.001 0.000 0.272 3 L C 1.425 178.167 176.870 -0.214 0.000 1.035 3 L CA -0.254 54.502 54.840 -0.140 0.000 0.807 3 L CB 1.645 43.624 42.059 -0.134 0.000 1.237 3 L HN 0.786 nan 8.230 nan 0.000 0.442 4 T N -1.916 112.585 114.554 -0.087 0.000 2.813 4 T HA 0.163 4.514 4.350 0.001 0.000 0.297 4 T C -1.938 172.704 174.700 -0.096 0.000 1.036 4 T CA -1.373 60.682 62.100 -0.074 0.000 1.044 4 T CB 0.792 69.650 68.868 -0.017 0.000 0.993 4 T HN 0.362 nan 8.240 nan 0.000 0.535 5 P HA -0.134 nan 4.420 nan 0.000 0.216 5 P C 1.652 178.917 177.300 -0.059 0.000 1.150 5 P CA 1.077 64.134 63.100 -0.073 0.000 0.837 5 P CB -0.010 31.658 31.700 -0.053 0.000 0.786 6 E N 0.396 120.570 120.200 -0.045 0.000 2.208 6 E HA -0.175 4.175 4.350 0.001 0.000 0.193 6 E C 1.624 178.198 176.600 -0.043 0.000 0.988 6 E CA 1.105 57.483 56.400 -0.036 0.000 0.828 6 E CB -0.821 28.864 29.700 -0.024 0.000 0.763 6 E HN 0.367 nan 8.360 nan 0.000 0.478 7 E N 1.158 121.325 120.200 -0.055 0.000 2.107 7 E HA -0.058 4.293 4.350 0.001 0.000 0.191 7 E C 2.099 178.641 176.600 -0.097 0.000 0.982 7 E CA 0.586 56.945 56.400 -0.068 0.000 0.809 7 E CB 0.090 29.749 29.700 -0.068 0.000 0.756 7 E HN 0.208 nan 8.360 nan 0.000 0.459 8 K N 0.427 120.764 120.400 -0.105 0.000 2.026 8 K HA -0.090 4.231 4.320 0.001 0.000 0.208 8 K C 2.395 178.940 176.600 -0.092 0.000 1.048 8 K CA 1.118 57.333 56.287 -0.121 0.000 0.929 8 K CB -0.141 32.288 32.500 -0.120 0.000 0.713 8 K HN -0.064 nan 8.250 nan 0.000 0.439 9 S N 0.628 116.290 115.700 -0.063 0.000 2.382 9 S HA -0.150 4.320 4.470 0.001 0.000 0.228 9 S C 1.998 176.588 174.600 -0.016 0.000 1.027 9 S CA 1.267 59.445 58.200 -0.036 0.000 0.991 9 S CB -0.146 63.036 63.200 -0.029 0.000 0.823 9 S HN 0.436 nan 8.310 nan 0.000 0.469 10 A N 0.691 123.500 122.820 -0.019 0.000 1.930 10 A HA -0.008 4.312 4.320 0.001 0.000 0.217 10 A C 2.300 179.920 177.584 0.060 0.000 1.175 10 A CA 1.273 53.319 52.037 0.015 0.000 0.627 10 A CB -0.727 18.276 19.000 0.005 0.000 0.815 10 A HN 0.350 nan 8.150 nan 0.000 0.443 11 V N -0.221 119.667 119.914 -0.044 0.000 2.307 11 V HA -0.214 3.907 4.120 0.001 0.000 0.245 11 V C 2.779 178.911 176.094 0.063 0.000 1.045 11 V CA 2.500 64.717 62.300 -0.139 0.000 1.024 11 V CB -1.187 30.384 31.823 -0.421 0.000 0.651 11 V HN 0.610 nan 8.190 nan 0.000 0.449 12 T N 0.435 114.995 114.554 0.010 0.000 2.746 12 T HA -0.163 4.187 4.350 0.001 0.000 0.267 12 T C 2.050 176.824 174.700 0.123 0.000 1.039 12 T CA 1.595 63.734 62.100 0.064 0.000 1.142 12 T CB -0.465 68.403 68.868 -0.001 0.000 0.866 12 T HN 0.557 nan 8.240 nan 0.000 0.444 13 A N 1.213 124.081 122.820 0.079 0.000 1.858 13 A HA -0.016 4.305 4.320 0.001 0.000 0.216 13 A C 2.277 179.896 177.584 0.057 0.000 1.190 13 A CA 1.373 53.444 52.037 0.058 0.000 0.617 13 A CB -0.942 18.076 19.000 0.029 0.000 0.827 13 A HN 0.399 nan 8.150 nan 0.000 0.443 14 L N -1.341 119.928 121.223 0.075 0.000 2.083 14 L HA -0.134 4.206 4.340 0.001 0.000 0.209 14 L C 2.323 179.215 176.870 0.037 0.000 1.083 14 L CA 1.629 56.436 54.840 -0.055 0.000 0.752 14 L CB -0.395 41.644 42.059 -0.033 0.000 0.899 14 L HN 0.698 nan 8.230 nan 0.000 0.433 15 W N 0.158 121.503 121.300 0.075 0.000 2.392 15 W HA -0.134 4.526 4.660 0.001 0.000 0.279 15 W C 1.851 178.411 176.519 0.068 0.000 1.225 15 W CA 1.128 58.542 57.345 0.115 0.000 1.233 15 W CB -0.247 29.302 29.460 0.148 0.000 1.122 15 W HN 0.381 nan 8.180 nan 0.000 0.561 16 G N 0.483 109.357 108.800 0.123 0.000 2.559 16 G HA2 -0.239 3.721 3.960 0.001 0.000 0.216 16 G HA3 -0.239 3.721 3.960 0.001 0.000 0.216 16 G C 1.404 176.291 174.900 -0.021 0.000 1.126 16 G CA 0.433 45.557 45.100 0.041 0.000 0.778 16 G HN 0.248 nan 8.290 nan 0.000 0.543 17 K N -0.063 120.320 120.400 -0.028 0.000 2.374 17 K HA 0.224 4.545 4.320 0.001 0.000 0.196 17 K C -0.067 176.588 176.600 0.092 0.000 1.023 17 K CA -0.231 56.090 56.287 0.057 0.000 1.103 17 K CB 1.227 33.811 32.500 0.140 0.000 0.848 17 K HN 0.114 nan 8.250 nan 0.000 0.528 18 V N 2.795 122.625 119.914 -0.139 0.000 2.498 18 V HA 0.036 4.157 4.120 0.001 0.000 0.279 18 V C 0.248 176.170 176.094 -0.288 0.000 1.048 18 V CA -0.855 61.273 62.300 -0.286 0.000 0.967 18 V CB 1.083 32.379 31.823 -0.878 0.000 0.988 18 V HN 0.232 nan 8.190 nan 0.000 0.473 19 N N 4.531 123.110 118.700 -0.201 0.000 2.448 19 N HA 0.091 4.832 4.740 0.001 0.000 0.250 19 N C 0.863 176.247 175.510 -0.211 0.000 1.136 19 N CA 0.051 53.002 53.050 -0.165 0.000 0.953 19 N CB 1.446 39.874 38.487 -0.099 0.000 1.251 19 N HN 0.413 nan 8.380 nan 0.000 0.502 20 V N 3.141 122.925 119.914 -0.217 0.000 2.324 20 V HA -0.254 3.866 4.120 0.001 0.000 0.250 20 V C 1.471 177.474 176.094 -0.152 0.000 1.060 20 V CA 1.781 63.967 62.300 -0.190 0.000 1.042 20 V CB -0.346 31.432 31.823 -0.076 0.000 0.650 20 V HN 0.548 nan 8.190 nan 0.000 0.450 21 D N -0.477 119.859 120.400 -0.106 0.000 2.144 21 D HA -0.163 4.478 4.640 0.001 0.000 0.200 21 D C 2.213 178.465 176.300 -0.080 0.000 0.978 21 D CA 1.491 55.440 54.000 -0.084 0.000 0.833 21 D CB -0.179 40.589 40.800 -0.053 0.000 0.961 21 D HN 0.693 nan 8.370 nan 0.000 0.470 22 E N 0.469 120.621 120.200 -0.080 0.000 2.047 22 E HA -0.123 4.227 4.350 0.001 0.000 0.191 22 E C 1.911 178.467 176.600 -0.074 0.000 0.987 22 E CA 0.823 57.191 56.400 -0.055 0.000 0.799 22 E CB 0.058 29.739 29.700 -0.032 0.000 0.752 22 E HN 0.007 nan 8.360 nan 0.000 0.449 23 V N 0.958 120.778 119.914 -0.156 0.000 2.548 23 V HA -0.111 4.010 4.120 0.001 0.000 0.249 23 V C 2.362 178.380 176.094 -0.126 0.000 1.055 23 V CA 1.679 63.845 62.300 -0.224 0.000 1.065 23 V CB -0.525 31.081 31.823 -0.361 0.000 0.681 23 V HN 0.533 nan 8.190 nan 0.000 0.462 24 G N 0.232 108.939 108.800 -0.156 0.000 2.421 24 G HA2 -0.173 3.788 3.960 0.001 0.000 0.216 24 G HA3 -0.173 3.788 3.960 0.001 0.000 0.216 24 G C 1.630 176.599 174.900 0.115 0.000 1.171 24 G CA 0.933 45.935 45.100 -0.164 0.000 0.775 24 G HN 0.565 nan 8.290 nan 0.000 0.543 25 G N 0.310 109.141 108.800 0.052 0.000 2.408 25 G HA2 -0.140 3.820 3.960 0.001 0.000 0.217 25 G HA3 -0.140 3.820 3.960 0.001 0.000 0.217 25 G C 1.547 176.496 174.900 0.081 0.000 1.150 25 G CA 1.185 46.335 45.100 0.083 0.000 0.776 25 G HN 0.555 nan 8.290 nan 0.000 0.542 26 E N 0.448 120.679 120.200 0.053 0.000 2.072 26 E HA 0.013 4.363 4.350 0.001 0.000 0.191 26 E C 2.679 179.318 176.600 0.064 0.000 0.985 26 E CA 1.041 57.470 56.400 0.049 0.000 0.801 26 E CB -0.241 29.485 29.700 0.043 0.000 0.750 26 E HN 0.321 nan 8.360 nan 0.000 0.452 27 A N 0.858 123.744 122.820 0.111 0.000 1.929 27 A HA -0.099 4.222 4.320 0.001 0.000 0.216 27 A C 2.107 179.771 177.584 0.134 0.000 1.176 27 A CA 1.062 53.189 52.037 0.150 0.000 0.628 27 A CB -0.560 18.611 19.000 0.286 0.000 0.816 27 A HN 0.387 nan 8.150 nan 0.000 0.444 28 L N 0.206 121.553 121.223 0.206 0.000 2.056 28 L HA 0.021 4.361 4.340 0.001 0.000 0.207 28 L C 2.388 179.264 176.870 0.009 0.000 1.078 28 L CA 2.289 57.173 54.840 0.074 0.000 0.749 28 L CB -1.149 41.002 42.059 0.153 0.000 0.901 28 L HN 0.295 nan 8.230 nan 0.000 0.433 29 G N -0.654 108.165 108.800 0.032 0.000 2.476 29 G HA2 -0.301 3.659 3.960 0.001 0.000 0.218 29 G HA3 -0.301 3.659 3.960 0.001 0.000 0.218 29 G C 1.775 176.662 174.900 -0.022 0.000 1.164 29 G CA 0.942 46.044 45.100 0.003 0.000 0.768 29 G HN 0.409 nan 8.290 nan 0.000 0.560 30 R N -0.570 119.919 120.500 -0.019 0.000 2.115 30 R HA 0.072 4.413 4.340 0.001 0.000 0.230 30 R C 2.495 178.747 176.300 -0.080 0.000 1.111 30 R CA 0.842 56.907 56.100 -0.058 0.000 0.976 30 R CB -0.459 29.811 30.300 -0.052 0.000 0.870 30 R HN 0.377 nan 8.270 nan 0.000 0.445 31 L N 0.816 122.020 121.223 -0.032 0.000 2.013 31 L HA -0.201 4.140 4.340 0.001 0.000 0.212 31 L C 1.718 178.557 176.870 -0.052 0.000 1.073 31 L CA 1.768 56.609 54.840 0.001 0.000 0.753 31 L CB -0.308 41.746 42.059 -0.009 0.000 0.890 31 L HN 0.069 nan 8.230 nan 0.000 0.432 32 L N -1.419 119.772 121.223 -0.054 0.000 2.201 32 L HA -0.096 4.245 4.340 0.001 0.000 0.212 32 L C 2.347 179.167 176.870 -0.083 0.000 1.105 32 L CA 1.103 55.915 54.840 -0.048 0.000 0.775 32 L CB -0.891 41.154 42.059 -0.025 0.000 0.913 32 L HN 0.118 nan 8.230 nan 0.000 0.440 33 V N -1.864 117.987 119.914 -0.105 0.000 2.446 33 V HA -0.117 4.003 4.120 0.001 0.000 0.244 33 V C 2.221 178.193 176.094 -0.202 0.000 1.039 33 V CA 0.991 63.219 62.300 -0.119 0.000 1.045 33 V CB 0.090 31.852 31.823 -0.102 0.000 0.681 33 V HN 0.184 nan 8.190 nan 0.000 0.459 34 V N -1.484 118.232 119.914 -0.330 0.000 2.788 34 V HA -0.023 4.097 4.120 0.001 0.000 0.251 34 V C 0.563 176.172 176.094 -0.808 0.000 1.068 34 V CA 1.060 63.011 62.300 -0.580 0.000 1.090 34 V CB -0.425 30.924 31.823 -0.789 0.000 0.710 34 V HN 0.609 nan 8.190 nan 0.000 0.467 35 Y N -0.566 119.500 120.300 -0.390 0.000 2.658 35 Y HA 0.409 4.960 4.550 0.001 0.000 0.362 35 Y C -2.055 173.350 175.900 -0.824 0.000 1.017 35 Y CA -3.057 54.496 58.100 -0.912 0.000 1.134 35 Y CB 0.396 38.216 38.460 -1.066 0.000 1.144 35 Y HN 0.179 nan 8.280 nan 0.000 0.655 36 P HA -0.137 nan 4.420 nan 0.000 0.228 36 P C 1.142 178.444 177.300 0.003 0.000 1.151 36 P CA 1.223 64.270 63.100 -0.088 0.000 0.770 36 P CB -0.120 31.597 31.700 0.027 0.000 0.786 37 W N 0.127 121.468 121.300 0.069 0.000 2.525 37 W HA -0.053 4.607 4.660 0.001 0.000 0.259 37 W C 1.398 177.918 176.519 0.003 0.000 1.253 37 W CA 1.313 58.666 57.345 0.013 0.000 1.262 37 W CB -2.384 27.076 29.460 -0.000 0.000 1.122 37 W HN -0.069 nan 8.180 nan 0.000 0.607 38 T N -1.798 112.660 114.554 -0.160 0.000 3.072 38 T HA -0.107 4.244 4.350 0.001 0.000 0.266 38 T C 1.483 176.284 174.700 0.169 0.000 1.127 38 T CA 1.172 63.300 62.100 0.048 0.000 1.107 38 T CB -0.458 68.423 68.868 0.022 0.000 0.910 38 T HN 0.448 nan 8.240 nan 0.000 0.513 39 Q N 1.055 120.909 119.800 0.091 0.000 2.437 39 Q HA -0.064 4.277 4.340 0.001 0.000 0.210 39 Q C 2.473 178.464 176.000 -0.016 0.000 0.972 39 Q CA 0.863 56.743 55.803 0.129 0.000 0.903 39 Q CB -0.275 28.505 28.738 0.071 0.000 0.967 39 Q HN 0.761 nan 8.270 nan 0.000 0.486 40 R N -0.178 120.206 120.500 -0.193 0.000 2.249 40 R HA -0.141 4.199 4.340 0.001 0.000 0.230 40 R C 0.804 176.752 176.300 -0.587 0.000 1.121 40 R CA 1.363 57.221 56.100 -0.403 0.000 0.997 40 R CB -0.251 29.726 30.300 -0.539 0.000 0.867 40 R HN 0.181 nan 8.270 nan 0.000 0.465 41 F N -0.855 118.846 119.950 -0.415 0.000 2.746 41 F HA 0.269 4.796 4.527 0.001 0.000 0.297 41 F C 0.550 175.820 175.800 -0.884 0.000 1.113 41 F CA -0.092 57.471 58.000 -0.728 0.000 1.367 41 F CB 0.418 38.750 39.000 -1.115 0.000 1.111 41 F HN -0.107 nan 8.300 nan 0.000 0.590 42 F N -0.544 119.269 119.950 -0.229 0.000 2.735 42 F HA 0.248 4.775 4.527 0.001 0.000 0.308 42 F C 1.516 177.114 175.800 -0.337 0.000 1.112 42 F CA -0.799 56.841 58.000 -0.600 0.000 1.235 42 F CB -0.583 37.971 39.000 -0.743 0.000 1.027 42 F HN -0.075 nan 8.300 nan 0.000 0.528 43 E N 0.337 120.506 120.200 -0.052 0.000 2.273 43 E HA -0.185 4.165 4.350 0.001 0.000 0.198 43 E C 2.014 178.661 176.600 0.079 0.000 1.002 43 E CA 1.563 57.972 56.400 0.016 0.000 0.828 43 E CB 0.047 29.737 29.700 -0.017 0.000 0.747 43 E HN 0.375 nan 8.360 nan 0.000 0.491 44 S N -0.432 115.331 115.700 0.105 0.000 2.562 44 S HA -0.001 4.470 4.470 0.001 0.000 0.221 44 S C 1.378 176.205 174.600 0.379 0.000 0.975 44 S CA -0.084 58.238 58.200 0.204 0.000 0.918 44 S CB -0.085 63.230 63.200 0.192 0.000 0.772 44 S HN 0.091 nan 8.310 nan 0.000 0.531 45 F N 2.854 122.868 119.950 0.105 0.000 2.604 45 F HA 0.355 4.882 4.527 0.001 0.000 0.298 45 F C 1.996 177.831 175.800 0.057 0.000 1.131 45 F CA -0.186 57.866 58.000 0.085 0.000 1.457 45 F CB -0.879 38.176 39.000 0.093 0.000 1.095 45 F HN 0.509 nan 8.300 nan 0.000 0.574 46 G N -0.228 108.714 108.800 0.237 0.000 2.594 46 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 46 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 46 G C -0.840 174.127 174.900 0.112 0.000 1.163 46 G CA -0.263 44.918 45.100 0.135 0.000 1.074 46 G HN 0.151 nan 8.290 nan 0.000 0.589 47 D N 1.574 122.024 120.400 0.083 0.000 2.325 47 D HA 0.524 5.165 4.640 0.001 0.000 0.251 47 D C 1.043 177.384 176.300 0.069 0.000 1.196 47 D CA -0.022 54.016 54.000 0.063 0.000 0.866 47 D CB 0.339 41.164 40.800 0.042 0.000 1.101 47 D HN 0.459 nan 8.370 nan 0.000 0.476 48 L N 3.057 124.318 121.223 0.063 0.000 3.289 48 L HA 0.099 4.439 4.340 0.001 0.000 0.291 48 L C 1.753 178.644 176.870 0.035 0.000 1.279 48 L CA -0.223 54.650 54.840 0.056 0.000 1.025 48 L CB 0.257 42.358 42.059 0.070 0.000 1.413 48 L HN 0.314 nan 8.230 nan 0.000 0.593 49 S N -1.343 114.375 115.700 0.029 0.000 2.406 49 S HA -0.028 4.443 4.470 0.001 0.000 0.228 49 S C 1.072 175.680 174.600 0.013 0.000 1.020 49 S CA 0.896 59.109 58.200 0.021 0.000 0.965 49 S CB -0.338 62.873 63.200 0.019 0.000 0.798 49 S HN 0.517 nan 8.310 nan 0.000 0.488 50 T N -2.927 111.633 114.554 0.010 0.000 2.887 50 T HA 0.592 4.943 4.350 0.001 0.000 0.292 50 T C -2.746 171.952 174.700 -0.003 0.000 1.087 50 T CA -1.835 60.266 62.100 0.002 0.000 1.009 50 T CB 1.353 70.222 68.868 0.001 0.000 1.203 50 T HN -0.206 nan 8.240 nan 0.000 0.518 51 P HA -0.025 nan 4.420 nan 0.000 0.216 51 P C 0.829 178.123 177.300 -0.010 0.000 1.150 51 P CA 1.012 64.102 63.100 -0.018 0.000 0.837 51 P CB 0.015 31.698 31.700 -0.028 0.000 0.786 52 D N -0.902 119.494 120.400 -0.007 0.000 2.149 52 D HA -0.051 4.589 4.640 0.001 0.000 0.201 52 D C 2.027 178.329 176.300 0.002 0.000 0.972 52 D CA 1.280 55.278 54.000 -0.003 0.000 0.835 52 D CB -0.707 40.090 40.800 -0.004 0.000 0.966 52 D HN 0.032 nan 8.370 nan 0.000 0.476 53 A N 0.667 123.490 122.820 0.006 0.000 1.908 53 A HA -0.153 4.168 4.320 0.001 0.000 0.218 53 A C 2.512 180.108 177.584 0.020 0.000 1.181 53 A CA 1.265 53.311 52.037 0.014 0.000 0.627 53 A CB -0.745 18.267 19.000 0.019 0.000 0.818 53 A HN 0.140 nan 8.150 nan 0.000 0.445 54 V N 0.106 120.031 119.914 0.018 0.000 2.270 54 V HA -0.271 3.849 4.120 0.001 0.000 0.245 54 V C 2.680 178.783 176.094 0.016 0.000 1.043 54 V CA 2.049 64.363 62.300 0.022 0.000 1.014 54 V CB -0.635 31.194 31.823 0.011 0.000 0.645 54 V HN 0.527 nan 8.190 nan 0.000 0.447 55 M N 0.467 120.071 119.600 0.007 0.000 2.213 55 M HA -0.028 4.453 4.480 0.001 0.000 0.263 55 M C 2.100 178.404 176.300 0.006 0.000 1.062 55 M CA 1.863 57.167 55.300 0.007 0.000 1.105 55 M CB -1.587 31.014 32.600 0.002 0.000 1.385 55 M HN 0.448 nan 8.290 nan 0.000 0.417 56 G N 0.277 109.080 108.800 0.005 0.000 2.985 56 G HA2 -0.086 3.875 3.960 0.001 0.000 0.209 56 G HA3 -0.086 3.875 3.960 0.001 0.000 0.209 56 G C 0.611 175.511 174.900 -0.000 0.000 1.165 56 G CA -0.235 44.865 45.100 0.001 0.000 0.776 56 G HN 0.384 nan 8.290 nan 0.000 0.541 57 N N 1.368 120.071 118.700 0.005 0.000 2.452 57 N HA 0.104 4.844 4.740 0.001 0.000 0.266 57 N C -1.213 174.278 175.510 -0.033 0.000 1.175 57 N CA -1.569 51.480 53.050 -0.002 0.000 0.945 57 N CB 2.183 40.687 38.487 0.029 0.000 1.063 57 N HN -0.037 nan 8.380 nan 0.000 0.472 58 P HA -0.082 nan 4.420 nan 0.000 0.218 58 P C 0.672 177.891 177.300 -0.135 0.000 1.149 58 P CA 1.166 64.225 63.100 -0.068 0.000 0.817 58 P CB 0.569 32.235 31.700 -0.056 0.000 0.785 59 K N -0.351 119.906 120.400 -0.238 0.000 2.155 59 K HA -0.004 4.316 4.320 0.001 0.000 0.203 59 K C 2.077 178.316 176.600 -0.601 0.000 1.052 59 K CA 0.588 56.546 56.287 -0.549 0.000 0.948 59 K CB -1.175 30.808 32.500 -0.863 0.000 0.728 59 K HN -0.078 nan 8.250 nan 0.000 0.448 60 V N 1.184 120.950 119.914 -0.248 0.000 2.358 60 V HA -0.269 3.851 4.120 0.001 0.000 0.246 60 V C 1.770 177.883 176.094 0.032 0.000 1.047 60 V CA 1.736 64.040 62.300 0.006 0.000 1.035 60 V CB -0.270 31.591 31.823 0.062 0.000 0.658 60 V HN 0.297 nan 8.190 nan 0.000 0.452 61 K N 0.352 120.745 120.400 -0.012 0.000 2.097 61 K HA -0.088 4.233 4.320 0.001 0.000 0.206 61 K C 2.252 178.861 176.600 0.016 0.000 1.049 61 K CA 1.432 57.725 56.287 0.010 0.000 0.933 61 K CB -0.404 32.090 32.500 -0.010 0.000 0.717 61 K HN 0.471 nan 8.250 nan 0.000 0.442 62 A N 0.838 123.649 122.820 -0.015 0.000 1.930 62 A HA -0.198 4.123 4.320 0.001 0.000 0.217 62 A C 1.939 179.582 177.584 0.099 0.000 1.175 62 A CA 1.623 53.667 52.037 0.012 0.000 0.627 62 A CB -0.644 18.338 19.000 -0.030 0.000 0.815 62 A HN 0.339 nan 8.150 nan 0.000 0.443 63 H N -0.283 118.815 119.070 0.047 0.000 2.423 63 H HA 0.041 4.598 4.556 0.001 0.000 0.297 63 H C 2.120 177.639 175.328 0.317 0.000 1.075 63 H CA 1.344 57.521 56.048 0.215 0.000 1.342 63 H CB -0.458 29.511 29.762 0.346 0.000 1.395 63 H HN 0.347 nan 8.280 nan 0.000 0.530 64 G N 0.523 109.466 108.800 0.238 0.000 2.440 64 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 64 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 64 G C 1.586 176.434 174.900 -0.087 0.000 1.154 64 G CA 0.886 46.112 45.100 0.210 0.000 0.767 64 G HN 0.403 nan 8.290 nan 0.000 0.552 65 K N 0.254 120.623 120.400 -0.051 0.000 2.026 65 K HA -0.032 4.288 4.320 0.001 0.000 0.208 65 K C 2.428 178.971 176.600 -0.094 0.000 1.048 65 K CA 1.171 57.406 56.287 -0.087 0.000 0.929 65 K CB -0.170 32.313 32.500 -0.029 0.000 0.713 65 K HN 0.221 nan 8.250 nan 0.000 0.439 66 K N 1.034 121.413 120.400 -0.035 0.000 1.991 66 K HA -0.189 4.132 4.320 0.001 0.000 0.212 66 K C 2.275 178.888 176.600 0.022 0.000 1.049 66 K CA 1.965 58.258 56.287 0.011 0.000 0.932 66 K CB -0.232 32.297 32.500 0.049 0.000 0.717 66 K HN 0.450 nan 8.250 nan 0.000 0.441 67 W N 0.891 122.102 121.300 -0.148 0.000 2.379 67 W HA -0.177 4.483 4.660 0.001 0.000 0.307 67 W C 1.433 178.000 176.519 0.079 0.000 1.200 67 W CA 0.248 57.565 57.345 -0.047 0.000 1.297 67 W CB -0.827 28.564 29.460 -0.115 0.000 1.140 67 W HN 0.096 nan 8.180 nan 0.000 0.507 68 L N 2.668 123.247 121.223 -1.073 0.000 2.291 68 L HA 0.171 4.512 4.340 0.001 0.000 0.214 68 L C 2.669 179.444 176.870 -0.159 0.000 1.120 68 L CA 2.256 56.537 54.840 -0.932 0.000 0.799 68 L CB -1.024 40.392 42.059 -1.070 0.000 0.925 68 L HN 0.087 nan 8.230 nan 0.000 0.446 69 G N -1.301 107.450 108.800 -0.082 0.000 2.408 69 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 69 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 69 G C 1.608 176.580 174.900 0.120 0.000 1.150 69 G CA 0.591 45.725 45.100 0.056 0.000 0.776 69 G HN 0.521 nan 8.290 nan 0.000 0.542 70 A N 0.459 123.373 122.820 0.157 0.000 1.930 70 A HA 0.105 4.425 4.320 0.001 0.000 0.217 70 A C 2.106 179.886 177.584 0.327 0.000 1.175 70 A CA 1.385 53.564 52.037 0.236 0.000 0.627 70 A CB -0.528 18.661 19.000 0.316 0.000 0.815 70 A HN 0.372 nan 8.150 nan 0.000 0.443 71 F N 0.982 121.029 119.950 0.163 0.000 2.069 71 F HA -0.212 4.315 4.527 0.001 0.000 0.298 71 F C 2.769 178.560 175.800 -0.015 0.000 1.113 71 F CA 2.081 60.153 58.000 0.119 0.000 1.214 71 F CB -0.487 38.507 39.000 -0.010 0.000 0.978 71 F HN 0.248 nan 8.300 nan 0.000 0.474 72 S N 0.022 115.798 115.700 0.127 0.000 2.359 72 S HA -0.242 4.229 4.470 0.001 0.000 0.224 72 S C 1.821 176.356 174.600 -0.107 0.000 1.035 72 S CA 1.964 60.162 58.200 -0.003 0.000 1.018 72 S CB -0.716 62.737 63.200 0.422 0.000 0.876 72 S HN 0.523 nan 8.310 nan 0.000 0.448 73 D N 0.649 121.045 120.400 -0.008 0.000 2.178 73 D HA -0.019 4.622 4.640 0.001 0.000 0.201 73 D C 2.002 178.240 176.300 -0.104 0.000 0.980 73 D CA 1.209 55.186 54.000 -0.039 0.000 0.842 73 D CB -0.972 39.836 40.800 0.014 0.000 0.948 73 D HN 0.570 nan 8.370 nan 0.000 0.472 74 G N 0.440 109.162 108.800 -0.130 0.000 2.484 74 G HA2 -0.115 3.846 3.960 0.001 0.000 0.218 74 G HA3 -0.115 3.846 3.960 0.001 0.000 0.218 74 G C 1.606 176.355 174.900 -0.252 0.000 1.130 74 G CA -0.026 44.982 45.100 -0.153 0.000 0.784 74 G HN 0.273 nan 8.290 nan 0.000 0.543 75 L N 0.376 121.352 121.223 -0.412 0.000 2.362 75 L HA 0.059 4.399 4.340 0.001 0.000 0.219 75 L C 2.961 179.626 176.870 -0.340 0.000 1.134 75 L CA 0.696 55.267 54.840 -0.448 0.000 0.807 75 L CB -0.225 41.465 42.059 -0.615 0.000 0.927 75 L HN 0.287 nan 8.230 nan 0.000 0.447 76 A N -1.194 121.401 122.820 -0.375 0.000 2.218 76 A HA -0.036 4.285 4.320 0.001 0.000 0.209 76 A C 0.856 178.048 177.584 -0.653 0.000 1.168 76 A CA 0.453 52.191 52.037 -0.498 0.000 0.804 76 A CB -0.486 18.159 19.000 -0.591 0.000 0.834 76 A HN 0.515 nan 8.150 nan 0.000 0.482 77 H N -1.171 117.795 119.070 -0.173 0.000 2.562 77 H HA 0.362 4.918 4.556 0.001 0.000 0.249 77 H C 0.845 176.086 175.328 -0.145 0.000 1.195 77 H CA -0.353 55.601 56.048 -0.158 0.000 0.938 77 H CB 0.263 29.910 29.762 -0.191 0.000 1.891 77 H HN 0.236 nan 8.280 nan 0.000 0.595 78 L N 0.223 121.393 121.223 -0.089 0.000 2.353 78 L HA -0.143 4.198 4.340 0.001 0.000 0.220 78 L C 0.965 177.796 176.870 -0.066 0.000 1.133 78 L CA 1.108 55.889 54.840 -0.099 0.000 0.798 78 L CB 0.097 42.066 42.059 -0.151 0.000 0.922 78 L HN 0.476 nan 8.230 nan 0.000 0.445 79 D N -0.707 119.664 120.400 -0.049 0.000 2.340 79 D HA -0.030 4.611 4.640 0.001 0.000 0.220 79 D C 0.465 176.752 176.300 -0.021 0.000 1.039 79 D CA 0.519 54.496 54.000 -0.038 0.000 0.866 79 D CB 0.134 40.910 40.800 -0.039 0.000 0.913 79 D HN 0.194 nan 8.370 nan 0.000 0.523 80 N N 0.421 119.111 118.700 -0.017 0.000 2.639 80 N HA 0.094 4.835 4.740 0.001 0.000 0.265 80 N C 0.663 176.147 175.510 -0.043 0.000 1.689 80 N CA -0.039 52.990 53.050 -0.036 0.000 0.813 80 N CB 0.013 38.467 38.487 -0.055 0.000 1.353 80 N HN -0.126 nan 8.380 nan 0.000 0.510 81 L N 0.150 121.371 121.223 -0.002 0.000 2.056 81 L HA -0.003 4.338 4.340 0.001 0.000 0.207 81 L C 2.048 178.987 176.870 0.114 0.000 1.078 81 L CA 0.951 55.840 54.840 0.082 0.000 0.749 81 L CB -0.079 42.050 42.059 0.116 0.000 0.901 81 L HN 0.325 nan 8.230 nan 0.000 0.433 82 K N -0.129 120.283 120.400 0.020 0.000 2.057 82 K HA -0.118 4.203 4.320 0.001 0.000 0.207 82 K C 2.081 178.693 176.600 0.019 0.000 1.049 82 K CA 1.370 57.651 56.287 -0.009 0.000 0.931 82 K CB -0.399 31.988 32.500 -0.188 0.000 0.714 82 K HN 0.385 nan 8.250 nan 0.000 0.440 83 G N 0.575 109.355 108.800 -0.033 0.000 2.402 83 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 83 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 83 G C 1.470 176.300 174.900 -0.117 0.000 1.162 83 G CA 1.033 46.100 45.100 -0.056 0.000 0.777 83 G HN 0.203 nan 8.290 nan 0.000 0.539 84 T N 0.674 115.103 114.554 -0.209 0.000 2.833 84 T HA -0.047 4.304 4.350 0.001 0.000 0.269 84 T C 1.466 175.896 174.700 -0.450 0.000 1.054 84 T CA 0.826 62.672 62.100 -0.424 0.000 1.135 84 T CB -0.225 68.276 68.868 -0.612 0.000 0.869 84 T HN 0.239 nan 8.240 nan 0.000 0.466 85 F N 0.216 120.142 119.950 -0.039 0.000 2.653 85 F HA 0.557 5.084 4.527 0.001 0.000 0.304 85 F C 1.951 177.765 175.800 0.023 0.000 1.092 85 F CA -0.892 57.099 58.000 -0.014 0.000 1.279 85 F CB -0.426 38.552 39.000 -0.037 0.000 1.044 85 F HN 0.053 nan 8.300 nan 0.000 0.564 86 A N 0.129 123.039 122.820 0.151 0.000 1.873 86 A HA -0.230 4.090 4.320 0.001 0.000 0.218 86 A C 2.301 179.961 177.584 0.127 0.000 1.193 86 A CA 2.737 54.861 52.037 0.144 0.000 0.629 86 A CB -1.185 17.872 19.000 0.096 0.000 0.826 86 A HN 0.314 nan 8.150 nan 0.000 0.447 87 T N 0.271 114.880 114.554 0.092 0.000 2.746 87 T HA -0.075 4.276 4.350 0.001 0.000 0.267 87 T C 1.822 176.601 174.700 0.132 0.000 1.039 87 T CA 1.330 63.481 62.100 0.084 0.000 1.142 87 T CB -0.365 68.535 68.868 0.054 0.000 0.866 87 T HN 0.334 nan 8.240 nan 0.000 0.444 88 L N 0.868 122.206 121.223 0.192 0.000 2.083 88 L HA -0.127 4.213 4.340 0.001 0.000 0.209 88 L C 2.885 179.951 176.870 0.326 0.000 1.083 88 L CA 1.077 56.088 54.840 0.286 0.000 0.752 88 L CB -0.483 41.788 42.059 0.354 0.000 0.899 88 L HN 0.315 nan 8.230 nan 0.000 0.433 89 S N -0.317 115.523 115.700 0.234 0.000 2.356 89 S HA -0.223 4.247 4.470 0.001 0.000 0.223 89 S C 1.795 176.490 174.600 0.157 0.000 1.032 89 S CA 1.486 59.829 58.200 0.240 0.000 1.005 89 S CB -0.067 63.281 63.200 0.246 0.000 0.867 89 S HN 0.428 nan 8.310 nan 0.000 0.449 90 E N 0.115 120.378 120.200 0.105 0.000 2.077 90 E HA -0.145 4.206 4.350 0.001 0.000 0.193 90 E C 2.059 178.655 176.600 -0.007 0.000 0.989 90 E CA 1.290 57.708 56.400 0.030 0.000 0.800 90 E CB -0.242 29.477 29.700 0.033 0.000 0.746 90 E HN 0.434 nan 8.360 nan 0.000 0.452 91 L N 0.286 121.533 121.223 0.041 0.000 2.017 91 L HA -0.179 4.162 4.340 0.001 0.000 0.208 91 L C 1.936 178.748 176.870 -0.098 0.000 1.073 91 L CA 1.973 56.797 54.840 -0.026 0.000 0.745 91 L CB -0.318 41.736 42.059 -0.008 0.000 0.894 91 L HN 0.094 nan 8.230 nan 0.000 0.432 92 H N -2.116 116.947 119.070 -0.012 0.000 2.423 92 H HA -0.164 4.392 4.556 0.001 0.000 0.297 92 H C 2.354 177.608 175.328 -0.124 0.000 1.075 92 H CA 1.780 57.849 56.048 0.035 0.000 1.342 92 H CB -0.367 29.585 29.762 0.317 0.000 1.395 92 H HN 0.580 nan 8.280 nan 0.000 0.530 93 C N 0.255 119.347 119.300 -0.348 0.000 2.543 93 C HA -0.073 4.388 4.460 0.001 0.000 0.281 93 C C 2.232 177.025 174.990 -0.330 0.000 1.276 93 C CA 0.936 59.523 59.018 -0.719 0.000 1.700 93 C CB -0.410 26.516 27.740 -1.357 0.000 2.093 93 C HN 0.517 nan 8.230 nan 0.000 0.488 94 D N 0.269 120.531 120.400 -0.230 0.000 2.194 94 D HA -0.021 4.619 4.640 0.001 0.000 0.204 94 D C 2.151 178.318 176.300 -0.221 0.000 0.964 94 D CA 1.054 54.986 54.000 -0.113 0.000 0.846 94 D CB -0.191 40.609 40.800 0.001 0.000 0.962 94 D HN 0.479 nan 8.370 nan 0.000 0.490 95 K N -0.282 119.910 120.400 -0.347 0.000 2.367 95 K HA 0.258 4.578 4.320 0.001 0.000 0.198 95 K C 2.090 178.293 176.600 -0.661 0.000 1.132 95 K CA 0.085 56.141 56.287 -0.386 0.000 0.941 95 K CB 0.253 32.644 32.500 -0.181 0.000 1.052 95 K HN 0.143 nan 8.250 nan 0.000 0.507 96 L N 0.412 121.306 121.223 -0.549 0.000 2.416 96 L HA 0.107 4.448 4.340 0.001 0.000 0.216 96 L C -0.272 176.456 176.870 -0.237 0.000 1.098 96 L CA 0.138 54.763 54.840 -0.359 0.000 0.840 96 L CB -0.402 41.477 42.059 -0.300 0.000 0.981 96 L HN 0.311 nan 8.230 nan 0.000 0.462 97 H N -0.978 118.120 119.070 0.046 0.000 2.770 97 H HA -0.100 4.456 4.556 0.001 0.000 0.309 97 H C -0.306 175.148 175.328 0.210 0.000 1.206 97 H CA 0.142 56.257 56.048 0.112 0.000 1.147 97 H CB -2.236 27.587 29.762 0.102 0.000 1.422 97 H HN 0.069 nan 8.280 nan 0.000 0.420 98 V N 1.567 121.589 119.914 0.180 0.000 2.368 98 V HA 0.025 4.146 4.120 0.001 0.000 0.266 98 V C 1.060 177.163 176.094 0.016 0.000 1.045 98 V CA -0.554 61.723 62.300 -0.038 0.000 0.899 98 V CB 1.592 33.261 31.823 -0.258 0.000 1.006 98 V HN 0.285 nan 8.190 nan 0.000 0.470 99 D N 8.122 128.547 120.400 0.041 0.000 2.502 99 D HA 0.028 4.668 4.640 0.001 0.000 0.249 99 D C -1.426 174.594 176.300 -0.467 0.000 1.188 99 D CA -1.479 52.458 54.000 -0.105 0.000 0.890 99 D CB 1.687 42.491 40.800 0.006 0.000 1.140 99 D HN 0.248 nan 8.370 nan 0.000 0.505 100 P HA -0.146 nan 4.420 nan 0.000 0.223 100 P C 0.984 177.950 177.300 -0.557 0.000 1.144 100 P CA 0.720 63.288 63.100 -0.887 0.000 0.783 100 P CB 0.298 31.668 31.700 -0.551 0.000 0.771 101 E N 0.269 120.270 120.200 -0.330 0.000 2.160 101 E HA -0.203 4.148 4.350 0.001 0.000 0.195 101 E C 1.730 178.210 176.600 -0.200 0.000 0.991 101 E CA 1.310 57.599 56.400 -0.185 0.000 0.810 101 E CB -0.976 28.667 29.700 -0.095 0.000 0.742 101 E HN 0.180 nan 8.360 nan 0.000 0.466 102 N N -0.359 118.160 118.700 -0.301 0.000 2.223 102 N HA -0.152 4.588 4.740 0.001 0.000 0.185 102 N C 1.453 176.841 175.510 -0.203 0.000 1.016 102 N CA 1.170 54.068 53.050 -0.254 0.000 0.863 102 N CB -0.330 37.988 38.487 -0.282 0.000 0.983 102 N HN 0.249 nan 8.380 nan 0.000 0.429 103 F N 1.617 121.477 119.950 -0.151 0.000 2.186 103 F HA 0.000 4.528 4.527 0.001 0.000 0.299 103 F C 2.414 178.137 175.800 -0.127 0.000 1.090 103 F CA 0.590 58.488 58.000 -0.172 0.000 1.307 103 F CB -0.740 38.154 39.000 -0.178 0.000 1.019 103 F HN -0.048 nan 8.300 nan 0.000 0.489 104 R N 0.266 120.798 120.500 0.053 0.000 2.075 104 R HA -0.087 4.254 4.340 0.001 0.000 0.232 104 R C 2.255 178.541 176.300 -0.024 0.000 1.126 104 R CA 1.174 57.285 56.100 0.018 0.000 0.963 104 R CB -0.766 29.532 30.300 -0.004 0.000 0.858 104 R HN 0.295 nan 8.270 nan 0.000 0.435 105 L N 0.465 121.630 121.223 -0.097 0.000 2.012 105 L HA -0.220 4.120 4.340 0.001 0.000 0.210 105 L C 2.427 179.256 176.870 -0.068 0.000 1.073 105 L CA 0.916 55.652 54.840 -0.173 0.000 0.748 105 L CB -0.491 41.357 42.059 -0.353 0.000 0.891 105 L HN 0.195 nan 8.230 nan 0.000 0.431 106 L N 0.275 121.447 121.223 -0.086 0.000 2.046 106 L HA -0.068 4.273 4.340 0.001 0.000 0.208 106 L C 2.377 179.213 176.870 -0.058 0.000 1.077 106 L CA 2.122 56.886 54.840 -0.128 0.000 0.747 106 L CB -1.247 40.620 42.059 -0.319 0.000 0.896 106 L HN 0.155 nan 8.230 nan 0.000 0.432 107 G N -0.503 108.292 108.800 -0.007 0.000 2.476 107 G HA2 -0.364 3.597 3.960 0.001 0.000 0.218 107 G HA3 -0.364 3.597 3.960 0.001 0.000 0.218 107 G C 1.462 176.421 174.900 0.098 0.000 1.164 107 G CA 1.051 46.194 45.100 0.071 0.000 0.768 107 G HN 0.474 nan 8.290 nan 0.000 0.560 108 N N -0.000 118.749 118.700 0.082 0.000 2.270 108 N HA -0.042 4.699 4.740 0.001 0.000 0.181 108 N C 2.290 177.865 175.510 0.108 0.000 1.016 108 N CA 0.749 53.863 53.050 0.106 0.000 0.870 108 N CB -0.290 38.257 38.487 0.099 0.000 0.979 108 N HN 0.202 nan 8.380 nan 0.000 0.431 109 V N 1.188 121.162 119.914 0.100 0.000 2.427 109 V HA -0.135 3.985 4.120 0.001 0.000 0.248 109 V C 2.281 178.411 176.094 0.060 0.000 1.051 109 V CA 0.814 63.165 62.300 0.085 0.000 1.048 109 V CB -0.420 31.455 31.823 0.087 0.000 0.666 109 V HN 0.190 nan 8.190 nan 0.000 0.456 110 L N -0.006 121.264 121.223 0.078 0.000 2.046 110 L HA -0.119 4.222 4.340 0.001 0.000 0.208 110 L C 2.360 179.243 176.870 0.022 0.000 1.077 110 L CA 1.874 56.761 54.840 0.078 0.000 0.747 110 L CB -0.492 41.641 42.059 0.123 0.000 0.896 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.212 118.744 119.914 0.069 0.000 2.332 111 V HA -0.364 3.757 4.120 0.001 0.000 0.248 111 V C 2.636 178.688 176.094 -0.070 0.000 1.055 111 V CA 1.882 64.214 62.300 0.054 0.000 1.038 111 V CB -0.820 31.133 31.823 0.216 0.000 0.651 111 V HN 0.648 nan 8.190 nan 0.000 0.450 112 C N -0.757 118.541 119.300 -0.003 0.000 2.429 112 C HA -0.111 4.349 4.460 0.001 0.000 0.277 112 C C 2.749 177.706 174.990 -0.055 0.000 1.262 112 C CA 0.929 59.938 59.018 -0.016 0.000 1.733 112 C CB -0.809 26.936 27.740 0.009 0.000 2.010 112 C HN 0.448 nan 8.230 nan 0.000 0.483 113 V N 0.970 120.850 119.914 -0.057 0.000 2.343 113 V HA -0.223 3.898 4.120 0.001 0.000 0.247 113 V C 2.337 178.342 176.094 -0.148 0.000 1.051 113 V CA 1.808 64.077 62.300 -0.052 0.000 1.036 113 V CB -0.628 31.139 31.823 -0.093 0.000 0.654 113 V HN 0.553 nan 8.190 nan 0.000 0.451 114 L N 0.020 121.067 121.223 -0.293 0.000 2.017 114 L HA -0.180 4.161 4.340 0.001 0.000 0.208 114 L C 2.776 179.346 176.870 -0.499 0.000 1.073 114 L CA 1.695 56.290 54.840 -0.408 0.000 0.745 114 L CB -0.899 40.742 42.059 -0.697 0.000 0.894 114 L HN 0.374 nan 8.230 nan 0.000 0.432 115 A N -1.049 121.344 122.820 -0.712 0.000 1.908 115 A HA -0.290 4.030 4.320 0.001 0.000 0.218 115 A C 2.239 179.820 177.584 -0.005 0.000 1.181 115 A CA 1.774 53.620 52.037 -0.318 0.000 0.627 115 A CB -1.043 17.922 19.000 -0.058 0.000 0.818 115 A HN 0.525 nan 8.150 nan 0.000 0.445 116 H N -1.921 117.098 119.070 -0.086 0.000 2.353 116 H HA -0.199 4.357 4.556 0.001 0.000 0.300 116 H C 2.133 177.413 175.328 -0.081 0.000 1.090 116 H CA 2.011 58.036 56.048 -0.038 0.000 1.327 116 H CB 0.052 29.816 29.762 0.002 0.000 1.383 116 H HN 0.647 nan 8.280 nan 0.000 0.508 117 H N -1.142 117.724 119.070 -0.340 0.000 2.395 117 H HA -0.046 4.511 4.556 0.001 0.000 0.299 117 H C 1.260 176.170 175.328 -0.696 0.000 1.070 117 H CA 1.594 57.269 56.048 -0.622 0.000 1.356 117 H CB 0.016 29.282 29.762 -0.827 0.000 1.401 117 H HN 0.299 nan 8.280 nan 0.000 0.524 118 F N -0.867 119.076 119.950 -0.012 0.000 2.704 118 F HA 0.262 4.790 4.527 0.001 0.000 0.304 118 F C 1.922 177.748 175.800 0.043 0.000 1.094 118 F CA 0.453 58.463 58.000 0.017 0.000 1.275 118 F CB 0.072 39.111 39.000 0.065 0.000 1.073 118 F HN 0.283 nan 8.300 nan 0.000 0.586 119 G N 2.135 111.021 108.800 0.145 0.000 2.685 119 G HA2 -0.477 3.483 3.960 0.001 0.000 0.329 119 G HA3 -0.477 3.483 3.960 0.001 0.000 0.329 119 G C 1.501 176.513 174.900 0.188 0.000 1.271 119 G CA 0.999 46.176 45.100 0.129 0.000 1.003 119 G HN 0.458 nan 8.290 nan 0.000 0.549 120 K N 1.095 121.577 120.400 0.136 0.000 2.280 120 K HA 0.021 4.342 4.320 0.001 0.000 0.202 120 K C 2.113 178.796 176.600 0.139 0.000 1.047 120 K CA 1.962 58.323 56.287 0.122 0.000 0.942 120 K CB -0.080 32.468 32.500 0.081 0.000 0.739 120 K HN 0.636 nan 8.250 nan 0.000 0.457 121 E N 0.501 120.807 120.200 0.177 0.000 2.268 121 E HA -0.131 4.220 4.350 0.001 0.000 0.195 121 E C -0.274 176.442 176.600 0.193 0.000 0.995 121 E CA 0.244 56.742 56.400 0.164 0.000 0.836 121 E CB 0.021 29.832 29.700 0.186 0.000 0.763 121 E HN 0.345 nan 8.360 nan 0.000 0.491 122 F N 2.803 122.811 119.950 0.097 0.000 2.626 122 F HA 0.105 4.633 4.527 0.001 0.000 0.353 122 F C 0.066 175.909 175.800 0.072 0.000 1.230 122 F CA -0.311 57.736 58.000 0.079 0.000 1.298 122 F CB -0.384 38.685 39.000 0.115 0.000 1.670 122 F HN -0.163 nan 8.300 nan 0.000 0.633 123 T N 1.912 116.409 114.554 -0.095 0.000 2.813 123 T HA 0.199 4.550 4.350 0.001 0.000 0.297 123 T C -1.595 173.004 174.700 -0.168 0.000 1.036 123 T CA -1.477 60.575 62.100 -0.080 0.000 1.044 123 T CB 1.070 69.910 68.868 -0.046 0.000 0.993 123 T HN 0.164 nan 8.240 nan 0.000 0.535 124 P HA -0.033 nan 4.420 nan 0.000 0.216 124 P C -1.477 175.768 177.300 -0.093 0.000 1.153 124 P CA 1.266 64.322 63.100 -0.073 0.000 0.858 124 P CB -1.155 30.533 31.700 -0.020 0.000 0.789 125 P HA -0.057 nan 4.420 nan 0.000 0.219 125 P C 1.605 178.852 177.300 -0.088 0.000 1.150 125 P CA 0.858 63.921 63.100 -0.062 0.000 0.814 125 P CB -0.391 31.285 31.700 -0.039 0.000 0.787 126 V N 0.201 120.025 119.914 -0.150 0.000 2.427 126 V HA -0.254 3.866 4.120 0.001 0.000 0.248 126 V C 2.755 178.696 176.094 -0.255 0.000 1.051 126 V CA 1.856 64.061 62.300 -0.158 0.000 1.048 126 V CB -1.197 30.510 31.823 -0.194 0.000 0.666 126 V HN 0.189 nan 8.190 nan 0.000 0.456 127 Q N 0.160 119.627 119.800 -0.554 0.000 2.096 127 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 127 Q C 2.252 178.245 176.000 -0.011 0.000 0.982 127 Q CA 2.112 57.671 55.803 -0.407 0.000 0.850 127 Q CB -0.297 28.267 28.738 -0.289 0.000 0.901 127 Q HN 0.615 nan 8.270 nan 0.000 0.422 128 A N 0.828 123.631 122.820 -0.028 0.000 1.908 128 A HA -0.160 4.160 4.320 0.001 0.000 0.218 128 A C 2.292 179.900 177.584 0.040 0.000 1.181 128 A CA 1.833 53.883 52.037 0.022 0.000 0.627 128 A CB -1.010 17.991 19.000 0.002 0.000 0.818 128 A HN 0.592 nan 8.150 nan 0.000 0.445 129 A N -1.614 121.220 122.820 0.023 0.000 1.877 129 A HA -0.083 4.237 4.320 0.001 0.000 0.216 129 A C 2.099 179.672 177.584 -0.018 0.000 1.186 129 A CA 1.541 53.568 52.037 -0.017 0.000 0.620 129 A CB -0.803 18.163 19.000 -0.056 0.000 0.822 129 A HN 0.582 nan 8.150 nan 0.000 0.443 130 Y N 0.179 120.519 120.300 0.067 0.000 2.293 130 Y HA -0.188 4.363 4.550 0.001 0.000 0.291 130 Y C 2.839 178.833 175.900 0.157 0.000 1.137 130 Y CA 1.630 59.827 58.100 0.163 0.000 1.202 130 Y CB 0.008 38.659 38.460 0.319 0.000 0.990 130 Y HN 0.323 nan 8.280 nan 0.000 0.537 131 Q N 0.462 120.415 119.800 0.256 0.000 2.124 131 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 131 Q C 2.001 178.076 176.000 0.124 0.000 0.977 131 Q CA 1.342 57.257 55.803 0.187 0.000 0.850 131 Q CB -0.258 28.565 28.738 0.142 0.000 0.901 131 Q HN 0.519 nan 8.270 nan 0.000 0.429 132 K N 0.000 120.447 120.400 0.078 0.000 2.057 132 K HA -0.090 4.231 4.320 0.001 0.000 0.207 132 K C 2.216 178.834 176.600 0.030 0.000 1.049 132 K CA 1.216 57.527 56.287 0.040 0.000 0.931 132 K CB -0.073 32.433 32.500 0.011 0.000 0.714 132 K HN -0.016 nan 8.250 nan 0.000 0.440 133 V N 1.399 121.320 119.914 0.011 0.000 2.307 133 V HA -0.215 3.906 4.120 0.001 0.000 0.245 133 V C 2.366 178.508 176.094 0.081 0.000 1.045 133 V CA 1.878 64.166 62.300 -0.021 0.000 1.024 133 V CB -0.387 31.355 31.823 -0.135 0.000 0.651 133 V HN 0.248 nan 8.190 nan 0.000 0.449 134 V N -0.966 119.062 119.914 0.189 0.000 2.515 134 V HA -0.064 4.056 4.120 0.001 0.000 0.250 134 V C 2.442 178.615 176.094 0.132 0.000 1.058 134 V CA 1.729 64.172 62.300 0.238 0.000 1.064 134 V CB -1.258 30.723 31.823 0.263 0.000 0.675 134 V HN 0.368 nan 8.190 nan 0.000 0.461 135 A N 1.477 124.355 122.820 0.097 0.000 1.898 135 A HA 0.085 4.405 4.320 0.001 0.000 0.216 135 A C 2.391 179.996 177.584 0.036 0.000 1.181 135 A CA 1.850 53.925 52.037 0.063 0.000 0.620 135 A CB -1.468 17.566 19.000 0.056 0.000 0.819 135 A HN 0.683 nan 8.150 nan 0.000 0.442 136 G N -0.552 108.263 108.800 0.025 0.000 2.418 136 G HA2 -0.115 3.846 3.960 0.001 0.000 0.217 136 G HA3 -0.115 3.846 3.960 0.001 0.000 0.217 136 G C 1.501 176.387 174.900 -0.024 0.000 1.158 136 G CA 1.270 46.371 45.100 0.002 0.000 0.771 136 G HN 0.312 nan 8.290 nan 0.000 0.545 137 V N 1.474 121.364 119.914 -0.040 0.000 2.358 137 V HA -0.086 4.034 4.120 0.001 0.000 0.246 137 V C 3.323 179.279 176.094 -0.230 0.000 1.047 137 V CA 1.899 64.098 62.300 -0.168 0.000 1.035 137 V CB -0.796 30.968 31.823 -0.099 0.000 0.658 137 V HN 0.472 nan 8.190 nan 0.000 0.452 138 A N 0.511 123.276 122.820 -0.091 0.000 1.908 138 A HA -0.258 4.063 4.320 0.001 0.000 0.218 138 A C 2.069 179.644 177.584 -0.015 0.000 1.181 138 A CA 2.235 54.249 52.037 -0.037 0.000 0.627 138 A CB -0.680 18.366 19.000 0.077 0.000 0.818 138 A HN 0.591 nan 8.150 nan 0.000 0.445 139 N N 0.233 118.931 118.700 -0.004 0.000 2.142 139 N HA -0.057 4.684 4.740 0.001 0.000 0.186 139 N C 1.845 177.377 175.510 0.037 0.000 1.023 139 N CA 1.549 54.616 53.050 0.028 0.000 0.852 139 N CB -0.581 37.920 38.487 0.024 0.000 0.998 139 N HN 0.466 nan 8.380 nan 0.000 0.424 140 A N 0.727 123.538 122.820 -0.015 0.000 1.969 140 A HA 0.026 4.347 4.320 0.001 0.000 0.218 140 A C 2.261 179.861 177.584 0.026 0.000 1.169 140 A CA 0.705 52.757 52.037 0.025 0.000 0.635 140 A CB -0.534 18.507 19.000 0.068 0.000 0.810 140 A HN 0.211 nan 8.150 nan 0.000 0.445 141 L N -1.169 119.946 121.223 -0.180 0.000 2.395 141 L HA -0.037 4.303 4.340 0.001 0.000 0.218 141 L C 2.574 179.495 176.870 0.086 0.000 1.130 141 L CA 0.709 55.383 54.840 -0.275 0.000 0.826 141 L CB -0.127 41.315 42.059 -1.029 0.000 0.941 141 L HN 0.427 nan 8.230 nan 0.000 0.451 142 A N -2.128 120.775 122.820 0.137 0.000 2.275 142 A HA -0.104 4.216 4.320 0.001 0.000 0.212 142 A C 2.006 179.770 177.584 0.299 0.000 1.201 142 A CA 0.086 52.219 52.037 0.160 0.000 0.843 142 A CB -0.666 18.348 19.000 0.023 0.000 0.873 142 A HN 0.420 nan 8.150 nan 0.000 0.492 143 H N -0.265 118.921 119.070 0.193 0.000 2.423 143 H HA 0.000 4.557 4.556 0.001 0.000 0.297 143 H C 0.664 176.113 175.328 0.201 0.000 1.075 143 H CA 1.275 57.418 56.048 0.158 0.000 1.342 143 H CB 0.340 30.169 29.762 0.111 0.000 1.395 143 H HN 0.209 nan 8.280 nan 0.000 0.530 144 K N 0.332 120.851 120.400 0.199 0.000 2.372 144 K HA 0.083 4.404 4.320 0.001 0.000 0.200 144 K C -0.885 175.843 176.600 0.213 0.000 1.022 144 K CA -0.271 56.070 56.287 0.090 0.000 1.125 144 K CB -0.383 32.177 32.500 0.100 0.000 0.855 144 K HN 0.172 nan 8.250 nan 0.000 0.524 145 Y N 1.255 121.625 120.300 0.118 0.000 2.497 145 Y HA 0.113 4.663 4.550 0.001 0.000 0.334 145 Y C 1.051 177.048 175.900 0.161 0.000 1.199 145 Y CA 0.020 58.204 58.100 0.140 0.000 1.425 145 Y CB 0.282 38.794 38.460 0.087 0.000 1.291 145 Y HN 0.290 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.129 119.070 0.099 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.084 56.048 0.059 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496