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 3lmj_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSV SAAPGQKVTI ScSGSSSNIG KNYVSWYQQL PGAAPKLLIF DATA SEQUENCE DDTQRPSGIP DRFSGSKSGT SATLAITGLQ TGDEADYYcG TWDSSLSTGQ DATA SEQUENCE LFGGGTKLTV LGQPKAAPSV TLFPPSSEEL QANKATLVcL ISDFYPGAVT DATA SEQUENCE VAWKADSSPV KAGVETTTPS KQSNNKYAAS SYLSLTPEQW KSHRSYScQV DATA SEQUENCE THEGSTVEKT MAHAE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.027 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 2 S N 1.393 117.061 115.700 -0.052 0.000 3.513 2 S HA 0.382 4.851 4.470 -0.002 0.000 0.209 2 S C -0.418 174.140 174.600 -0.070 0.000 1.446 2 S CA 0.046 58.199 58.200 -0.077 0.000 1.150 2 S CB 0.235 63.378 63.200 -0.095 0.000 1.266 2 S HN 0.064 nan 8.310 nan 0.000 0.502 3 V N 2.078 121.960 119.914 -0.052 0.000 2.851 3 V HA 0.438 4.557 4.120 -0.002 0.000 0.307 3 V C -0.661 175.419 176.094 -0.024 0.000 1.129 3 V CA -0.791 61.490 62.300 -0.032 0.000 0.932 3 V CB 2.075 33.890 31.823 -0.014 0.000 1.024 3 V HN 0.377 nan 8.190 nan 0.000 0.426 4 L N 4.023 125.240 121.223 -0.012 0.000 2.317 4 L HA 0.859 5.198 4.340 -0.002 0.000 0.281 4 L C 0.265 177.157 176.870 0.036 0.000 1.024 4 L CA -0.273 54.569 54.840 0.002 0.000 0.810 4 L CB 2.186 44.239 42.059 -0.010 0.000 1.240 4 L HN 0.885 nan 8.230 nan 0.000 0.427 5 T N -0.220 114.359 114.554 0.042 0.000 2.916 5 T HA 0.726 5.075 4.350 -0.002 0.000 0.292 5 T C -0.724 174.024 174.700 0.080 0.000 1.064 5 T CA -0.886 61.251 62.100 0.061 0.000 1.011 5 T CB 2.439 71.337 68.868 0.049 0.000 1.152 5 T HN 0.597 nan 8.240 nan 0.000 0.510 6 Q N 0.284 120.137 119.800 0.090 0.000 2.462 6 Q HA 0.507 4.846 4.340 -0.002 0.000 0.285 6 Q C -2.907 173.143 176.000 0.083 0.000 1.035 6 Q CA -2.294 53.576 55.803 0.112 0.000 0.799 6 Q CB 2.391 31.215 28.738 0.143 0.000 1.452 6 Q HN 0.544 nan 8.270 nan 0.000 0.404 7 P HA 0.087 nan 4.420 nan 0.000 0.271 7 P C -2.322 175.010 177.300 0.052 0.000 1.216 7 P CA -1.134 62.001 63.100 0.058 0.000 0.771 7 P CB 0.612 32.342 31.700 0.051 0.000 0.864 8 P HA -0.045 nan 4.420 nan 0.000 0.221 8 P C 0.420 177.743 177.300 0.038 0.000 1.150 8 P CA 1.329 64.451 63.100 0.036 0.000 0.800 8 P CB 0.383 32.104 31.700 0.035 0.000 0.787 9 S N -0.823 114.901 115.700 0.040 0.000 2.614 9 S HA 0.517 4.986 4.470 -0.002 0.000 0.275 9 S C -1.271 173.352 174.600 0.038 0.000 1.161 9 S CA -0.613 57.613 58.200 0.043 0.000 0.969 9 S CB 0.779 64.002 63.200 0.039 0.000 1.059 9 S HN -0.266 nan 8.310 nan 0.000 0.482 10 V N 3.618 123.556 119.914 0.040 0.000 2.876 10 V HA 0.908 5.027 4.120 -0.002 0.000 0.312 10 V C -0.424 175.689 176.094 0.030 0.000 1.085 10 V CA -0.627 61.688 62.300 0.024 0.000 0.945 10 V CB 2.180 34.003 31.823 -0.000 0.000 1.017 10 V HN 1.058 nan 8.190 nan 0.000 0.428 11 S N 1.816 117.529 115.700 0.021 0.000 2.541 11 S HA 1.002 5.471 4.470 -0.002 0.000 0.271 11 S C -0.765 173.842 174.600 0.011 0.000 1.133 11 S CA -0.023 58.194 58.200 0.029 0.000 0.876 11 S CB 2.308 65.536 63.200 0.047 0.000 1.105 11 S HN 2.034 nan 8.310 nan 0.000 0.470 12 A N 0.956 123.782 122.820 0.011 0.000 2.540 12 A HA 0.943 5.262 4.320 -0.002 0.000 0.291 12 A C -0.670 176.913 177.584 -0.002 0.000 1.083 12 A CA -0.513 51.521 52.037 -0.004 0.000 0.650 12 A CB 0.405 19.388 19.000 -0.027 0.000 1.292 12 A HN 2.067 nan 8.150 nan 0.000 0.435 13 A N 0.337 123.151 122.820 -0.011 0.000 2.295 13 A HA 0.828 5.147 4.320 -0.002 0.000 0.318 13 A C -2.696 174.872 177.584 -0.027 0.000 1.134 13 A CA -1.831 50.197 52.037 -0.015 0.000 0.827 13 A CB -0.166 18.826 19.000 -0.014 0.000 1.136 13 A HN 0.478 nan 8.150 nan 0.000 0.493 14 P HA 0.165 nan 4.420 nan 0.000 0.261 14 P C 1.019 178.295 177.300 -0.040 0.000 1.165 14 P CA 2.325 65.403 63.100 -0.036 0.000 0.759 14 P CB 0.412 32.090 31.700 -0.036 0.000 0.772 15 G N 1.541 110.311 108.800 -0.049 0.000 2.217 15 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.246 15 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.246 15 G C 0.208 175.073 174.900 -0.058 0.000 0.990 15 G CA -0.326 44.743 45.100 -0.052 0.000 0.627 15 G HN 0.563 nan 8.290 nan 0.000 0.522 16 Q N 0.106 119.872 119.800 -0.058 0.000 2.318 16 Q HA 0.526 4.865 4.340 -0.002 0.000 0.222 16 Q C 0.122 176.071 176.000 -0.085 0.000 1.003 16 Q CA -0.218 55.548 55.803 -0.061 0.000 0.936 16 Q CB 1.035 29.743 28.738 -0.050 0.000 1.204 16 Q HN 0.317 nan 8.270 nan 0.000 0.524 17 K N 0.630 120.979 120.400 -0.085 0.000 2.159 17 K HA 0.520 4.839 4.320 -0.002 0.000 0.266 17 K C -1.550 174.988 176.600 -0.103 0.000 0.975 17 K CA -0.437 55.785 56.287 -0.107 0.000 0.865 17 K CB 1.484 33.926 32.500 -0.096 0.000 1.087 17 K HN 0.364 nan 8.250 nan 0.000 0.446 18 V N 2.741 122.575 119.914 -0.134 0.000 3.007 18 V HA 0.551 4.670 4.120 -0.002 0.000 0.311 18 V C -1.138 174.857 176.094 -0.164 0.000 1.120 18 V CA -0.318 61.905 62.300 -0.128 0.000 0.980 18 V CB 2.407 34.156 31.823 -0.123 0.000 1.033 18 V HN 1.059 nan 8.190 nan 0.000 0.429 19 T N 3.477 117.947 114.554 -0.141 0.000 2.907 19 T HA 0.782 5.131 4.350 -0.002 0.000 0.292 19 T C -0.905 173.708 174.700 -0.146 0.000 1.043 19 T CA -0.600 61.402 62.100 -0.164 0.000 1.003 19 T CB 1.658 70.457 68.868 -0.115 0.000 1.084 19 T HN 0.508 nan 8.240 nan 0.000 0.483 20 I N 2.741 123.194 120.570 -0.196 0.000 2.447 20 I HA 0.416 4.585 4.170 -0.002 0.000 0.287 20 I C 0.253 176.375 176.117 0.008 0.000 1.023 20 I CA -0.816 60.421 61.300 -0.104 0.000 1.083 20 I CB 2.222 40.122 38.000 -0.167 0.000 1.245 20 I HN 0.930 nan 8.210 nan 0.000 0.434 21 S N 4.593 120.372 115.700 0.132 0.000 2.608 21 S HA 0.600 5.069 4.470 -0.002 0.000 0.291 21 S C -0.638 174.151 174.600 0.316 0.000 1.146 21 S CA -0.679 57.659 58.200 0.230 0.000 1.043 21 S CB 1.930 65.207 63.200 0.129 0.000 1.037 21 S HN 0.719 nan 8.310 nan 0.000 0.520 22 c N 2.682 121.476 118.600 0.324 0.000 2.346 22 c HA 0.770 5.339 4.570 -0.002 0.000 0.326 22 c C -0.338 173.818 174.090 0.110 0.000 1.224 22 c CA -0.226 56.217 56.329 0.189 0.000 1.408 22 c CB 0.184 42.733 42.510 0.065 0.000 2.089 22 c HN 0.927 nan 8.230 nan 0.000 0.456 23 S N 3.708 119.452 115.700 0.073 0.000 2.454 23 S HA 0.868 5.337 4.470 -0.002 0.000 0.306 23 S C 0.386 175.001 174.600 0.024 0.000 1.100 23 S CA -0.129 58.101 58.200 0.050 0.000 1.087 23 S CB 1.682 64.911 63.200 0.048 0.000 1.019 23 S HN 1.128 nan 8.310 nan 0.000 0.480 24 G N 1.518 110.325 108.800 0.012 0.000 3.214 24 G HA2 0.786 4.745 3.960 -0.002 0.000 0.188 24 G HA3 0.786 4.745 3.960 -0.002 0.000 0.188 24 G C -0.571 174.325 174.900 -0.007 0.000 1.126 24 G CA -0.123 44.973 45.100 -0.005 0.000 0.796 24 G HN 0.891 nan 8.290 nan 0.000 0.631 25 S N -2.101 113.588 115.700 -0.017 0.000 2.840 25 S HA 0.520 4.989 4.470 -0.002 0.000 0.307 25 S C 1.450 176.038 174.600 -0.020 0.000 1.180 25 S CA 0.893 59.083 58.200 -0.016 0.000 0.846 25 S CB 1.006 64.194 63.200 -0.020 0.000 1.233 25 S HN 1.482 nan 8.310 nan 0.000 0.548 26 S N 0.851 116.540 115.700 -0.018 0.000 2.419 26 S HA -0.105 4.364 4.470 -0.002 0.000 0.233 26 S C 1.828 176.413 174.600 -0.026 0.000 1.016 26 S CA 1.493 59.682 58.200 -0.018 0.000 0.974 26 S CB -1.159 62.033 63.200 -0.013 0.000 0.786 26 S HN 1.290 nan 8.310 nan 0.000 0.492 27 S N 2.070 117.751 115.700 -0.032 0.000 2.527 27 S HA 0.042 4.511 4.470 -0.002 0.000 0.222 27 S C 1.164 175.735 174.600 -0.047 0.000 0.985 27 S CA 0.465 58.643 58.200 -0.037 0.000 0.921 27 S CB -0.546 62.627 63.200 -0.045 0.000 0.772 27 S HN 0.858 nan 8.310 nan 0.000 0.529 28 N N 1.603 120.272 118.700 -0.053 0.000 2.994 28 N HA 0.318 5.057 4.740 -0.002 0.000 0.216 28 N C 1.374 176.853 175.510 -0.053 0.000 1.166 28 N CA -0.042 52.972 53.050 -0.060 0.000 1.155 28 N CB -0.672 37.765 38.487 -0.084 0.000 1.489 28 N HN 0.180 nan 8.380 nan 0.000 0.556 29 I N 0.921 121.464 120.570 -0.045 0.000 2.361 29 I HA -0.085 4.084 4.170 -0.002 0.000 0.251 29 I C 2.240 178.336 176.117 -0.035 0.000 1.133 29 I CA 1.421 62.700 61.300 -0.035 0.000 1.413 29 I CB -0.745 37.247 38.000 -0.014 0.000 1.073 29 I HN 0.524 nan 8.210 nan 0.000 0.424 30 G N 0.867 109.648 108.800 -0.032 0.000 2.432 30 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.219 30 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.219 30 G C 1.743 176.613 174.900 -0.050 0.000 1.135 30 G CA 0.698 45.780 45.100 -0.029 0.000 0.767 30 G HN 0.383 nan 8.290 nan 0.000 0.550 31 K N -0.879 119.475 120.400 -0.077 0.000 2.435 31 K HA 0.176 4.495 4.320 -0.002 0.000 0.199 31 K C 0.098 176.547 176.600 -0.252 0.000 1.153 31 K CA -0.146 56.073 56.287 -0.114 0.000 0.974 31 K CB 0.622 33.080 32.500 -0.070 0.000 0.997 31 K HN 0.215 nan 8.250 nan 0.000 0.547 32 N N -0.515 118.029 118.700 -0.259 0.000 2.531 32 N HA 0.315 5.054 4.740 -0.002 0.000 0.290 32 N C -1.414 173.842 175.510 -0.423 0.000 1.257 32 N CA -0.765 52.039 53.050 -0.410 0.000 0.863 32 N CB 0.976 39.402 38.487 -0.101 0.000 1.320 32 N HN -0.137 nan 8.380 nan 0.000 0.538 33 Y N -0.014 120.318 120.300 0.052 0.000 2.323 33 Y HA 0.427 4.977 4.550 -0.001 0.000 0.331 33 Y C -0.021 175.898 175.900 0.032 0.000 1.092 33 Y CA -0.867 57.257 58.100 0.040 0.000 1.150 33 Y CB 0.690 39.178 38.460 0.046 0.000 1.200 33 Y HN 0.046 nan 8.280 nan 0.000 0.472 34 V N 3.333 123.340 119.914 0.155 0.000 2.481 34 V HA 0.563 4.682 4.120 -0.002 0.000 0.286 34 V C -0.112 175.996 176.094 0.024 0.000 1.042 34 V CA -0.643 61.671 62.300 0.023 0.000 0.928 34 V CB 1.365 33.174 31.823 -0.023 0.000 0.986 34 V HN 0.907 nan 8.190 nan 0.000 0.462 35 S N 2.843 118.504 115.700 -0.066 0.000 2.599 35 S HA 0.801 5.270 4.470 -0.002 0.000 0.294 35 S C -1.534 172.880 174.600 -0.309 0.000 1.094 35 S CA -0.820 57.331 58.200 -0.083 0.000 0.931 35 S CB 1.667 64.855 63.200 -0.020 0.000 1.093 35 S HN 0.546 nan 8.310 nan 0.000 0.488 36 W N 0.089 121.262 121.300 -0.212 0.000 2.844 36 W HA 0.689 5.347 4.660 -0.002 0.000 0.340 36 W C -1.530 174.762 176.519 -0.379 0.000 1.093 36 W CA -0.600 56.694 57.345 -0.085 0.000 1.212 36 W CB 1.521 31.015 29.460 0.057 0.000 1.422 36 W HN 0.677 nan 8.180 nan 0.000 0.515 37 Y N 0.998 121.599 120.300 0.501 0.000 2.477 37 Y HA 0.356 4.905 4.550 -0.002 0.000 0.347 37 Y C -0.101 175.957 175.900 0.263 0.000 0.981 37 Y CA -1.331 56.958 58.100 0.315 0.000 1.033 37 Y CB 2.154 40.765 38.460 0.252 0.000 1.245 37 Y HN 0.285 nan 8.280 nan 0.000 0.455 38 Q N 2.548 122.463 119.800 0.192 0.000 2.274 38 Q HA 0.431 4.770 4.340 -0.002 0.000 0.260 38 Q C -1.411 174.562 176.000 -0.045 0.000 0.974 38 Q CA -0.860 54.868 55.803 -0.124 0.000 0.876 38 Q CB 1.846 30.462 28.738 -0.203 0.000 1.297 38 Q HN 0.803 nan 8.270 nan 0.000 0.446 39 Q N 4.385 124.115 119.800 -0.116 0.000 2.294 39 Q HA 0.365 4.705 4.340 -0.002 0.000 0.264 39 Q C -1.497 174.465 176.000 -0.063 0.000 0.992 39 Q CA -0.397 55.390 55.803 -0.026 0.000 0.747 39 Q CB 1.132 29.920 28.738 0.083 0.000 1.262 39 Q HN 0.694 nan 8.270 nan 0.000 0.452 40 L N 4.104 125.298 121.223 -0.048 0.000 2.453 40 L HA 0.465 4.804 4.340 -0.002 0.000 0.261 40 L C -1.954 174.911 176.870 -0.009 0.000 1.179 40 L CA -2.103 52.719 54.840 -0.029 0.000 0.813 40 L CB 0.148 42.195 42.059 -0.019 0.000 1.110 40 L HN 0.508 nan 8.230 nan 0.000 0.466 41 P HA 0.019 nan 4.420 nan 0.000 0.262 41 P C 0.737 178.039 177.300 0.003 0.000 1.182 41 P CA 1.013 64.118 63.100 0.009 0.000 0.761 41 P CB 0.667 32.375 31.700 0.013 0.000 0.795 42 G N 1.876 110.678 108.800 0.003 0.000 2.284 42 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.247 42 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.247 42 G C 0.415 175.308 174.900 -0.012 0.000 1.012 42 G CA 0.131 45.229 45.100 -0.003 0.000 0.618 42 G HN 0.879 nan 8.290 nan 0.000 0.521 43 A N 0.197 123.008 122.820 -0.014 0.000 2.281 43 A HA 0.975 5.294 4.320 -0.002 0.000 0.329 43 A C 0.701 178.266 177.584 -0.031 0.000 1.122 43 A CA 0.803 52.829 52.037 -0.019 0.000 0.850 43 A CB 1.046 20.037 19.000 -0.015 0.000 1.207 43 A HN 2.059 nan 8.150 nan 0.000 0.495 44 A N 1.382 124.181 122.820 -0.035 0.000 2.425 44 A HA 0.574 4.893 4.320 -0.002 0.000 0.242 44 A C -2.263 175.297 177.584 -0.040 0.000 1.077 44 A CA -0.997 51.009 52.037 -0.051 0.000 0.781 44 A CB -0.828 18.145 19.000 -0.044 0.000 1.020 44 A HN 0.601 nan 8.150 nan 0.000 0.494 45 P HA 0.197 nan 4.420 nan 0.000 0.268 45 P C -0.586 176.751 177.300 0.061 0.000 1.208 45 P CA 0.104 63.195 63.100 -0.015 0.000 0.777 45 P CB 0.401 32.017 31.700 -0.140 0.000 0.875 46 K N 2.281 122.760 120.400 0.133 0.000 2.397 46 K HA 0.404 4.723 4.320 -0.002 0.000 0.253 46 K C -1.079 175.640 176.600 0.197 0.000 0.932 46 K CA -1.008 55.354 56.287 0.125 0.000 0.795 46 K CB 0.986 33.508 32.500 0.036 0.000 1.159 46 K HN 0.218 nan 8.250 nan 0.000 0.424 47 L N 5.740 127.064 121.223 0.168 0.000 2.462 47 L HA 0.125 4.464 4.340 -0.002 0.000 0.272 47 L C 0.011 176.867 176.870 -0.023 0.000 1.166 47 L CA 0.582 55.443 54.840 0.035 0.000 0.880 47 L CB 0.385 42.466 42.059 0.036 0.000 1.142 47 L HN 0.888 nan 8.230 nan 0.000 0.473 48 L N 5.163 126.353 121.223 -0.056 0.000 2.445 48 L HA 0.302 4.641 4.340 -0.002 0.000 0.207 48 L C -0.049 176.849 176.870 0.048 0.000 1.053 48 L CA 0.085 54.891 54.840 -0.056 0.000 0.841 48 L CB 0.231 42.246 42.059 -0.074 0.000 1.074 48 L HN 0.450 nan 8.230 nan 0.000 0.479 49 I N -0.175 120.467 120.570 0.119 0.000 2.686 49 I HA 0.324 4.493 4.170 -0.002 0.000 0.295 49 I C -0.982 175.272 176.117 0.229 0.000 1.114 49 I CA -0.525 60.887 61.300 0.187 0.000 1.038 49 I CB 2.021 40.177 38.000 0.261 0.000 1.238 49 I HN -0.066 nan 8.210 nan 0.000 0.420 50 F N 1.558 121.526 119.950 0.030 0.000 2.629 50 F HA 0.614 5.141 4.527 -0.001 0.000 0.316 50 F C 0.273 176.093 175.800 0.035 0.000 1.081 50 F CA -0.974 57.036 58.000 0.016 0.000 0.954 50 F CB 1.243 40.240 39.000 -0.005 0.000 1.337 50 F HN 0.537 nan 8.300 nan 0.000 0.474 51 D N 1.938 122.357 120.400 0.032 0.000 2.708 51 D HA -0.221 4.418 4.640 -0.002 0.000 0.236 51 D C 0.356 176.617 176.300 -0.065 0.000 1.146 51 D CA 1.828 55.775 54.000 -0.089 0.000 0.662 51 D CB -0.896 39.731 40.800 -0.289 0.000 1.059 51 D HN 0.871 nan 8.370 nan 0.000 0.428 52 D N -2.714 117.721 120.400 0.059 0.000 3.429 52 D HA -0.258 4.381 4.640 -0.002 0.000 0.200 52 D C 1.263 177.605 176.300 0.070 0.000 1.351 52 D CA 2.728 56.790 54.000 0.103 0.000 2.227 52 D CB -1.655 39.216 40.800 0.118 0.000 1.277 52 D HN 0.595 nan 8.370 nan 0.000 0.455 53 T N -2.926 111.601 114.554 -0.046 0.000 2.986 53 T HA 0.140 4.489 4.350 -0.002 0.000 0.264 53 T C 0.512 175.134 174.700 -0.129 0.000 0.964 53 T CA -0.297 61.772 62.100 -0.052 0.000 0.895 53 T CB 1.007 69.849 68.868 -0.043 0.000 1.163 53 T HN -0.012 nan 8.240 nan 0.000 0.517 54 Q N 1.885 121.496 119.800 -0.315 0.000 2.256 54 Q HA 0.451 4.790 4.340 -0.002 0.000 0.254 54 Q C -0.379 175.479 176.000 -0.237 0.000 0.916 54 Q CA -0.098 55.444 55.803 -0.435 0.000 0.932 54 Q CB 1.776 29.884 28.738 -1.051 0.000 1.207 54 Q HN 0.425 nan 8.270 nan 0.000 0.426 55 R N 2.699 123.183 120.500 -0.027 0.000 2.297 55 R HA 0.380 4.719 4.340 -0.002 0.000 0.308 55 R C -2.018 174.434 176.300 0.253 0.000 1.029 55 R CA -1.588 54.582 56.100 0.116 0.000 0.929 55 R CB 0.335 30.688 30.300 0.089 0.000 1.046 55 R HN 0.372 nan 8.270 nan 0.000 0.461 56 P HA -0.024 nan 4.420 nan 0.000 0.272 56 P C -0.424 176.941 177.300 0.108 0.000 1.240 56 P CA -0.405 62.813 63.100 0.196 0.000 0.791 56 P CB 0.623 32.369 31.700 0.076 0.000 0.978 57 S N 0.217 115.962 115.700 0.074 0.000 2.546 57 S HA 0.322 4.791 4.470 -0.002 0.000 0.290 57 S C 1.385 176.008 174.600 0.037 0.000 1.290 57 S CA 1.107 59.337 58.200 0.050 0.000 1.069 57 S CB -1.392 61.828 63.200 0.034 0.000 0.846 57 S HN 0.880 nan 8.310 nan 0.000 0.495 58 G N 3.977 112.801 108.800 0.040 0.000 2.213 58 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.226 58 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.226 58 G C 0.013 174.938 174.900 0.041 0.000 0.992 58 G CA 0.008 45.128 45.100 0.034 0.000 0.632 58 G HN 0.656 nan 8.290 nan 0.000 0.511 59 I N 2.496 123.095 120.570 0.047 0.000 2.331 59 I HA 0.394 4.563 4.170 -0.002 0.000 0.292 59 I C -1.829 174.363 176.117 0.126 0.000 0.998 59 I CA -2.933 58.398 61.300 0.051 0.000 1.267 59 I CB 0.748 38.751 38.000 0.006 0.000 1.386 59 I HN -0.115 nan 8.210 nan 0.000 0.476 60 P HA 0.129 nan 4.420 nan 0.000 0.274 60 P C 0.332 177.761 177.300 0.215 0.000 1.231 60 P CA -0.217 63.006 63.100 0.206 0.000 0.790 60 P CB 0.581 32.421 31.700 0.233 0.000 0.951 61 D N 1.255 121.719 120.400 0.106 0.000 2.392 61 D HA -0.142 4.497 4.640 -0.002 0.000 0.228 61 D C 1.087 177.394 176.300 0.013 0.000 1.003 61 D CA 0.897 54.934 54.000 0.062 0.000 0.917 61 D CB -0.351 40.465 40.800 0.027 0.000 0.890 61 D HN 0.286 nan 8.370 nan 0.000 0.532 62 R N -0.721 119.759 120.500 -0.034 0.000 2.189 62 R HA 0.038 4.377 4.340 -0.002 0.000 0.223 62 R C 0.088 176.185 176.300 -0.339 0.000 1.092 62 R CA 0.420 56.387 56.100 -0.221 0.000 0.989 62 R CB -0.253 29.830 30.300 -0.363 0.000 0.876 62 R HN 0.208 nan 8.270 nan 0.000 0.457 63 F N 0.894 120.818 119.950 -0.044 0.000 2.410 63 F HA 0.212 4.738 4.527 -0.001 0.000 0.349 63 F C 0.565 176.320 175.800 -0.076 0.000 1.117 63 F CA -0.591 57.366 58.000 -0.071 0.000 1.104 63 F CB 1.523 40.504 39.000 -0.032 0.000 1.122 63 F HN -0.125 nan 8.300 nan 0.000 0.483 64 S N 1.470 117.188 115.700 0.030 0.000 2.588 64 S HA 0.947 5.416 4.470 -0.002 0.000 0.275 64 S C -0.683 173.875 174.600 -0.070 0.000 1.130 64 S CA -0.870 57.325 58.200 -0.008 0.000 0.855 64 S CB 1.858 65.041 63.200 -0.029 0.000 1.116 64 S HN 0.901 nan 8.310 nan 0.000 0.472 65 G N 0.306 109.091 108.800 -0.024 0.000 2.524 65 G HA2 0.729 4.688 3.960 -0.002 0.000 0.310 65 G HA3 0.729 4.688 3.960 -0.002 0.000 0.310 65 G C -0.739 174.194 174.900 0.055 0.000 1.279 65 G CA -0.507 44.599 45.100 0.011 0.000 0.974 65 G HN 1.484 nan 8.290 nan 0.000 0.484 66 S N 0.044 115.800 115.700 0.093 0.000 2.685 66 S HA 0.830 5.299 4.470 -0.002 0.000 0.282 66 S C -1.052 173.629 174.600 0.134 0.000 1.159 66 S CA -0.983 57.269 58.200 0.087 0.000 0.833 66 S CB 2.562 65.788 63.200 0.044 0.000 1.151 66 S HN 0.755 nan 8.310 nan 0.000 0.485 67 K N -0.147 120.314 120.400 0.101 0.000 2.498 67 K HA 0.681 5.000 4.320 -0.002 0.000 0.254 67 K C -1.863 174.778 176.600 0.070 0.000 0.933 67 K CA -0.376 55.972 56.287 0.102 0.000 0.806 67 K CB 2.127 34.685 32.500 0.097 0.000 1.301 67 K HN 0.741 nan 8.250 nan 0.000 0.432 68 S N 1.719 117.456 115.700 0.063 0.000 2.592 68 S HA 0.598 5.067 4.470 -0.002 0.000 0.275 68 S C -0.050 174.573 174.600 0.038 0.000 1.169 68 S CA 0.521 58.748 58.200 0.044 0.000 0.958 68 S CB 1.079 64.302 63.200 0.038 0.000 1.095 68 S HN 1.109 nan 8.310 nan 0.000 0.471 69 G N 3.435 112.252 108.800 0.028 0.000 2.565 69 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.295 69 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.295 69 G C 0.618 175.529 174.900 0.019 0.000 1.165 69 G CA 1.151 46.264 45.100 0.021 0.000 0.977 69 G HN 1.892 nan 8.290 nan 0.000 0.546 70 T N -2.111 112.454 114.554 0.020 0.000 3.248 70 T HA 0.691 5.040 4.350 -0.002 0.000 0.271 70 T C 0.260 174.976 174.700 0.027 0.000 1.005 70 T CA 0.908 63.017 62.100 0.015 0.000 0.902 70 T CB 0.362 69.234 68.868 0.007 0.000 1.102 70 T HN 0.923 nan 8.240 nan 0.000 0.548 71 S N 0.666 116.393 115.700 0.044 0.000 2.599 71 S HA 0.910 5.379 4.470 -0.002 0.000 0.294 71 S C -0.778 173.883 174.600 0.102 0.000 1.094 71 S CA -0.823 57.419 58.200 0.070 0.000 0.931 71 S CB 1.869 65.112 63.200 0.072 0.000 1.093 71 S HN 0.771 nan 8.310 nan 0.000 0.488 72 A N 1.065 123.983 122.820 0.163 0.000 2.539 72 A HA 0.853 5.172 4.320 -0.002 0.000 0.296 72 A C -0.976 176.845 177.584 0.395 0.000 1.073 72 A CA -0.690 51.503 52.037 0.260 0.000 0.700 72 A CB 1.655 20.811 19.000 0.261 0.000 1.296 72 A HN 0.585 nan 8.150 nan 0.000 0.405 73 T N 1.702 116.456 114.554 0.332 0.000 2.928 73 T HA 0.492 4.841 4.350 -0.002 0.000 0.296 73 T C -1.079 173.527 174.700 -0.158 0.000 1.000 73 T CA -0.292 61.884 62.100 0.128 0.000 0.989 73 T CB 1.158 70.046 68.868 0.033 0.000 1.005 73 T HN 0.695 nan 8.240 nan 0.000 0.442 74 L N 3.538 124.325 121.223 -0.726 0.000 2.292 74 L HA 0.822 5.161 4.340 -0.002 0.000 0.284 74 L C -0.301 176.271 176.870 -0.497 0.000 1.065 74 L CA -0.298 53.966 54.840 -0.961 0.000 0.806 74 L CB 0.470 41.539 42.059 -1.649 0.000 1.175 74 L HN 0.789 nan 8.230 nan 0.000 0.431 75 A N 6.604 129.226 122.820 -0.330 0.000 2.331 75 A HA 0.793 5.112 4.320 -0.002 0.000 0.320 75 A C -0.876 176.553 177.584 -0.259 0.000 1.138 75 A CA -0.498 51.391 52.037 -0.246 0.000 0.790 75 A CB 0.619 19.521 19.000 -0.164 0.000 1.206 75 A HN 0.675 nan 8.150 nan 0.000 0.470 76 I N 2.658 123.045 120.570 -0.306 0.000 2.418 76 I HA 0.396 4.565 4.170 -0.002 0.000 0.287 76 I C 0.502 176.427 176.117 -0.320 0.000 1.008 76 I CA -0.434 60.610 61.300 -0.427 0.000 1.104 76 I CB 2.239 39.948 38.000 -0.486 0.000 1.264 76 I HN 0.764 nan 8.210 nan 0.000 0.438 77 T N 0.963 115.330 114.554 -0.311 0.000 2.936 77 T HA 0.571 4.920 4.350 -0.002 0.000 0.282 77 T C 0.936 175.512 174.700 -0.207 0.000 1.003 77 T CA -0.210 61.763 62.100 -0.211 0.000 1.005 77 T CB 1.621 70.396 68.868 -0.156 0.000 1.097 77 T HN 1.018 nan 8.240 nan 0.000 0.532 78 G N 0.640 109.356 108.800 -0.141 0.000 2.421 78 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.300 78 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.300 78 G C 0.001 174.826 174.900 -0.124 0.000 0.974 78 G CA 0.123 45.154 45.100 -0.114 0.000 1.062 78 G HN 1.051 nan 8.290 nan 0.000 0.514 79 L N -0.255 120.892 121.223 -0.126 0.000 2.653 79 L HA 0.172 4.511 4.340 -0.002 0.000 0.288 79 L C 0.774 177.605 176.870 -0.065 0.000 1.243 79 L CA 1.041 55.816 54.840 -0.108 0.000 0.906 79 L CB 0.344 42.351 42.059 -0.086 0.000 1.154 79 L HN 0.591 nan 8.230 nan 0.000 0.498 80 Q N 1.958 121.733 119.800 -0.042 0.000 2.351 80 Q HA 0.314 4.653 4.340 -0.002 0.000 0.273 80 Q C 1.131 177.137 176.000 0.009 0.000 1.077 80 Q CA 0.025 55.819 55.803 -0.014 0.000 0.843 80 Q CB 1.481 30.219 28.738 -0.000 0.000 1.367 80 Q HN 0.777 nan 8.270 nan 0.000 0.449 81 T N -2.315 112.239 114.554 -0.000 0.000 2.759 81 T HA -0.168 4.181 4.350 -0.002 0.000 0.269 81 T C 1.716 176.430 174.700 0.022 0.000 1.042 81 T CA 1.397 63.497 62.100 0.000 0.000 1.140 81 T CB -0.604 68.249 68.868 -0.026 0.000 0.864 81 T HN 0.829 nan 8.240 nan 0.000 0.455 82 G N 1.264 110.083 108.800 0.033 0.000 2.535 82 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.218 82 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.218 82 G C 1.132 176.097 174.900 0.109 0.000 1.122 82 G CA 0.738 45.872 45.100 0.057 0.000 0.769 82 G HN 0.506 nan 8.290 nan 0.000 0.549 83 D N 0.015 120.498 120.400 0.138 0.000 2.355 83 D HA 0.017 4.656 4.640 -0.002 0.000 0.218 83 D C 0.935 177.395 176.300 0.267 0.000 1.004 83 D CA 0.035 54.185 54.000 0.250 0.000 0.880 83 D CB 0.113 41.039 40.800 0.210 0.000 0.911 83 D HN 0.434 nan 8.370 nan 0.000 0.528 84 E N 0.718 121.012 120.200 0.157 0.000 2.491 84 E HA 0.238 4.587 4.350 -0.002 0.000 0.250 84 E C -0.560 176.106 176.600 0.110 0.000 1.061 84 E CA -0.182 56.301 56.400 0.137 0.000 0.942 84 E CB 0.168 29.914 29.700 0.077 0.000 0.957 84 E HN 0.149 nan 8.360 nan 0.000 0.480 85 A N 4.483 127.376 122.820 0.122 0.000 2.483 85 A HA 0.343 4.662 4.320 -0.002 0.000 0.294 85 A C -1.623 175.930 177.584 -0.053 0.000 1.077 85 A CA -0.993 51.019 52.037 -0.041 0.000 0.633 85 A CB 1.088 19.937 19.000 -0.251 0.000 1.318 85 A HN 0.548 nan 8.150 nan 0.000 0.455 86 D N 0.203 120.516 120.400 -0.146 0.000 2.210 86 D HA 0.591 5.230 4.640 -0.002 0.000 0.249 86 D C -1.386 174.729 176.300 -0.308 0.000 1.062 86 D CA 0.829 54.754 54.000 -0.126 0.000 0.891 86 D CB 0.863 41.639 40.800 -0.040 0.000 1.186 86 D HN 0.360 nan 8.370 nan 0.000 0.432 87 Y N 0.856 121.115 120.300 -0.068 0.000 2.409 87 Y HA 0.399 4.948 4.550 -0.002 0.000 0.343 87 Y C -0.602 175.302 175.900 0.008 0.000 0.973 87 Y CA -0.883 57.280 58.100 0.105 0.000 1.064 87 Y CB 1.449 40.014 38.460 0.174 0.000 1.207 87 Y HN 0.246 nan 8.280 nan 0.000 0.452 88 Y N 1.532 122.145 120.300 0.523 0.000 2.462 88 Y HA 0.539 5.088 4.550 -0.002 0.000 0.346 88 Y C 0.014 176.158 175.900 0.408 0.000 0.976 88 Y CA -1.351 57.001 58.100 0.419 0.000 1.044 88 Y CB 1.479 40.110 38.460 0.285 0.000 1.230 88 Y HN 0.765 nan 8.280 nan 0.000 0.455 89 c N 0.254 118.936 118.600 0.136 0.000 2.351 89 c HA 1.037 5.606 4.570 -0.002 0.000 0.359 89 c C 0.530 174.647 174.090 0.045 0.000 1.193 89 c CA -0.585 55.480 56.329 -0.440 0.000 2.270 89 c CB 0.614 42.462 42.510 -1.102 0.000 2.369 89 c HN 1.066 nan 8.230 nan 0.000 0.553 90 G N 0.238 109.006 108.800 -0.053 0.000 2.706 90 G HA2 0.678 4.637 3.960 -0.002 0.000 0.297 90 G HA3 0.678 4.637 3.960 -0.002 0.000 0.297 90 G C -1.248 173.575 174.900 -0.129 0.000 1.403 90 G CA -0.214 44.811 45.100 -0.124 0.000 0.954 90 G HN 1.155 nan 8.290 nan 0.000 0.500 91 T N 0.365 114.821 114.554 -0.163 0.000 2.840 91 T HA 0.452 4.801 4.350 -0.002 0.000 0.317 91 T C -1.653 173.040 174.700 -0.012 0.000 1.401 91 T CA -0.593 61.481 62.100 -0.042 0.000 1.028 91 T CB 1.299 70.139 68.868 -0.047 0.000 1.317 91 T HN 0.561 nan 8.240 nan 0.000 0.495 92 W N 3.569 124.801 121.300 -0.114 0.000 2.218 92 W HA 0.358 5.018 4.660 -0.001 0.000 0.326 92 W C -0.414 176.045 176.519 -0.099 0.000 1.276 92 W CA 0.058 57.341 57.345 -0.102 0.000 1.210 92 W CB 0.708 30.128 29.460 -0.067 0.000 1.143 92 W HN 0.627 nan 8.180 nan 0.000 0.563 93 D N 2.832 122.882 120.400 -0.583 0.000 2.308 93 D HA 0.134 4.773 4.640 -0.002 0.000 0.242 93 D C -0.145 175.906 176.300 -0.415 0.000 1.059 93 D CA -0.183 53.582 54.000 -0.391 0.000 0.830 93 D CB 2.040 42.627 40.800 -0.354 0.000 1.161 93 D HN 0.234 nan 8.370 nan 0.000 0.494 94 S N 1.242 116.887 115.700 -0.092 0.000 2.575 94 S HA 0.006 4.475 4.470 -0.002 0.000 0.215 94 S C 0.886 175.491 174.600 0.007 0.000 0.966 94 S CA -0.319 57.922 58.200 0.067 0.000 0.911 94 S CB 0.153 63.412 63.200 0.098 0.000 0.780 94 S HN 0.598 nan 8.310 nan 0.000 0.514 95 S N 1.075 116.736 115.700 -0.064 0.000 2.617 95 S HA 0.582 5.051 4.470 -0.002 0.000 0.269 95 S C 0.664 175.227 174.600 -0.061 0.000 1.292 95 S CA -0.582 57.587 58.200 -0.053 0.000 1.010 95 S CB 0.219 63.379 63.200 -0.066 0.000 0.944 95 S HN 0.335 nan 8.310 nan 0.000 0.536 96 L N 0.772 121.972 121.223 -0.037 0.000 6.963 96 L HA -0.346 3.993 4.340 -0.002 0.000 0.053 96 L C 2.118 178.967 176.870 -0.034 0.000 1.740 96 L CA 1.264 56.081 54.840 -0.038 0.000 1.613 96 L CB -2.081 39.944 42.059 -0.058 0.000 2.780 96 L HN 1.013 nan 8.230 nan 0.000 1.092 97 S N -1.669 114.002 115.700 -0.048 0.000 2.368 97 S HA -0.101 4.368 4.470 -0.002 0.000 0.225 97 S C 0.878 175.431 174.600 -0.078 0.000 1.030 97 S CA 1.765 59.938 58.200 -0.044 0.000 0.999 97 S CB -0.414 62.753 63.200 -0.054 0.000 0.844 97 S HN 0.719 nan 8.310 nan 0.000 0.459 98 T N 0.495 114.953 114.554 -0.161 0.000 2.816 98 T HA 0.576 4.925 4.350 -0.002 0.000 0.282 98 T C 0.693 175.065 174.700 -0.548 0.000 0.993 98 T CA -0.024 61.911 62.100 -0.275 0.000 0.994 98 T CB 0.942 69.658 68.868 -0.254 0.000 1.025 98 T HN 0.371 nan 8.240 nan 0.000 0.529 99 G N 0.660 108.991 108.800 -0.782 0.000 3.364 99 G HA2 0.392 4.351 3.960 -0.002 0.000 0.191 99 G HA3 0.392 4.351 3.960 -0.002 0.000 0.191 99 G C -0.527 173.529 174.900 -1.408 0.000 1.352 99 G CA -0.318 43.748 45.100 -1.723 0.000 0.758 99 G HN 0.744 nan 8.290 nan 0.000 0.730 100 Q N 0.405 119.783 119.800 -0.704 0.000 2.286 100 Q HA 0.566 4.905 4.340 -0.002 0.000 0.257 100 Q C -0.744 175.038 176.000 -0.364 0.000 0.941 100 Q CA -0.016 55.595 55.803 -0.320 0.000 0.912 100 Q CB 0.852 29.554 28.738 -0.061 0.000 1.192 100 Q HN 0.301 nan 8.270 nan 0.000 0.410 101 L N 4.236 125.227 121.223 -0.387 0.000 2.331 101 L HA 0.587 4.926 4.340 -0.002 0.000 0.275 101 L C -0.722 175.847 176.870 -0.501 0.000 1.022 101 L CA -0.830 53.825 54.840 -0.309 0.000 0.812 101 L CB 0.964 42.901 42.059 -0.203 0.000 1.257 101 L HN 0.639 nan 8.230 nan 0.000 0.435 102 F N -0.309 119.622 119.950 -0.032 0.000 2.546 102 F HA 0.585 5.110 4.527 -0.002 0.000 0.320 102 F C 0.941 176.772 175.800 0.053 0.000 1.076 102 F CA -0.660 57.348 58.000 0.012 0.000 0.928 102 F CB 1.698 40.687 39.000 -0.019 0.000 1.189 102 F HN 0.430 nan 8.300 nan 0.000 0.465 103 G N 0.266 109.233 108.800 0.277 0.000 2.636 103 G HA2 0.353 4.312 3.960 -0.002 0.000 0.246 103 G HA3 0.353 4.312 3.960 -0.002 0.000 0.246 103 G C 0.985 176.068 174.900 0.304 0.000 1.216 103 G CA -0.195 45.034 45.100 0.215 0.000 0.854 103 G HN 0.977 nan 8.290 nan 0.000 0.572 104 G N -0.915 108.003 108.800 0.196 0.000 2.679 104 G HA2 0.468 4.427 3.960 -0.002 0.000 0.212 104 G HA3 0.468 4.427 3.960 -0.002 0.000 0.212 104 G C 1.002 175.983 174.900 0.135 0.000 1.137 104 G CA 0.924 46.138 45.100 0.189 0.000 0.787 104 G HN 1.978 nan 8.290 nan 0.000 0.534 105 G N -1.872 106.923 108.800 -0.010 0.000 2.675 105 G HA2 0.157 4.116 3.960 -0.002 0.000 0.686 105 G HA3 0.157 4.116 3.960 -0.002 0.000 0.686 105 G C -0.589 174.200 174.900 -0.185 0.000 1.215 105 G CA -0.399 44.401 45.100 -0.500 0.000 0.777 105 G HN 0.624 nan 8.290 nan 0.000 0.638 106 T N 1.697 116.165 114.554 -0.143 0.000 2.840 106 T HA 0.526 4.875 4.350 -0.002 0.000 0.287 106 T C 0.044 174.778 174.700 0.057 0.000 0.991 106 T CA -0.616 61.493 62.100 0.017 0.000 0.964 106 T CB 1.664 70.593 68.868 0.102 0.000 0.954 106 T HN 0.705 nan 8.240 nan 0.000 0.438 107 K N 3.430 123.862 120.400 0.054 0.000 2.310 107 K HA 0.367 4.686 4.320 -0.002 0.000 0.290 107 K C -0.776 175.897 176.600 0.121 0.000 1.077 107 K CA -1.012 55.327 56.287 0.087 0.000 0.922 107 K CB -0.136 32.403 32.500 0.066 0.000 1.057 107 K HN 0.426 nan 8.250 nan 0.000 0.479 108 L N 4.513 125.850 121.223 0.190 0.000 2.265 108 L HA 0.414 4.753 4.340 -0.002 0.000 0.288 108 L C -0.804 176.150 176.870 0.139 0.000 1.058 108 L CA 0.538 55.477 54.840 0.165 0.000 0.809 108 L CB 1.032 43.235 42.059 0.241 0.000 1.179 108 L HN 0.648 nan 8.230 nan 0.000 0.429 109 T N 5.020 119.636 114.554 0.102 0.000 2.771 109 T HA 0.414 4.763 4.350 -0.002 0.000 0.281 109 T C -0.689 174.063 174.700 0.088 0.000 0.982 109 T CA -0.341 61.822 62.100 0.106 0.000 0.978 109 T CB 1.483 70.420 68.868 0.115 0.000 0.930 109 T HN 0.525 nan 8.240 nan 0.000 0.447 110 V N 6.185 126.149 119.914 0.084 0.000 2.364 110 V HA 0.475 4.594 4.120 -0.002 0.000 0.272 110 V C -0.002 176.126 176.094 0.058 0.000 1.036 110 V CA -0.496 61.837 62.300 0.054 0.000 0.880 110 V CB 0.220 32.061 31.823 0.029 0.000 0.991 110 V HN 0.917 nan 8.190 nan 0.000 0.460 111 L N 6.439 127.691 121.223 0.049 0.000 2.978 111 L HA 0.352 4.691 4.340 -0.002 0.000 0.239 111 L C 1.950 178.822 176.870 0.004 0.000 1.293 111 L CA 0.419 55.298 54.840 0.065 0.000 1.085 111 L CB 0.037 42.141 42.059 0.075 0.000 1.432 111 L HN 0.888 nan 8.230 nan 0.000 0.512 112 G N -0.674 108.098 108.800 -0.048 0.000 2.443 112 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.219 112 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.219 112 G C 0.800 175.624 174.900 -0.126 0.000 1.131 112 G CA 0.142 45.196 45.100 -0.077 0.000 0.775 112 G HN 0.340 nan 8.290 nan 0.000 0.547 113 Q N 0.603 120.251 119.800 -0.254 0.000 2.222 113 Q HA 0.322 4.661 4.340 -0.002 0.000 0.252 113 Q C -2.229 173.590 176.000 -0.302 0.000 0.926 113 Q CA -1.716 53.832 55.803 -0.424 0.000 0.899 113 Q CB 2.027 30.236 28.738 -0.881 0.000 1.250 113 Q HN 0.152 nan 8.270 nan 0.000 0.441 114 P HA 0.130 nan 4.420 nan 0.000 0.279 114 P C -0.846 176.530 177.300 0.126 0.000 1.252 114 P CA -0.486 62.614 63.100 -0.001 0.000 0.811 114 P CB 0.848 32.549 31.700 0.002 0.000 1.035 115 K N 0.956 121.493 120.400 0.229 0.000 2.511 115 K HA 0.261 4.580 4.320 -0.002 0.000 0.280 115 K C -0.535 176.211 176.600 0.244 0.000 1.008 115 K CA 0.227 56.697 56.287 0.305 0.000 1.050 115 K CB -0.159 32.468 32.500 0.212 0.000 0.889 115 K HN 0.628 nan 8.250 nan 0.000 0.484 116 A N 3.186 126.190 122.820 0.306 0.000 2.422 116 A HA 0.617 4.936 4.320 -0.002 0.000 0.302 116 A C -0.968 176.716 177.584 0.167 0.000 1.041 116 A CA -0.662 51.495 52.037 0.199 0.000 0.708 116 A CB 1.578 20.675 19.000 0.162 0.000 1.257 116 A HN 0.777 nan 8.150 nan 0.000 0.414 117 A N 3.722 126.605 122.820 0.104 0.000 2.388 117 A HA 0.703 5.022 4.320 -0.002 0.000 0.257 117 A C -2.232 175.341 177.584 -0.017 0.000 1.095 117 A CA -1.318 50.740 52.037 0.035 0.000 0.791 117 A CB -0.322 18.711 19.000 0.055 0.000 1.029 117 A HN 0.608 nan 8.150 nan 0.000 0.489 118 P HA 0.177 nan 4.420 nan 0.000 0.271 118 P C -0.424 176.870 177.300 -0.010 0.000 1.218 118 P CA -0.063 63.016 63.100 -0.035 0.000 0.780 118 P CB 0.881 32.429 31.700 -0.254 0.000 0.901 119 S N 0.775 116.498 115.700 0.038 0.000 2.554 119 S HA 0.380 4.849 4.470 -0.002 0.000 0.278 119 S C 0.019 174.616 174.600 -0.005 0.000 1.242 119 S CA -0.580 57.627 58.200 0.011 0.000 1.051 119 S CB 0.767 63.982 63.200 0.025 0.000 0.986 119 S HN 0.225 nan 8.310 nan 0.000 0.502 120 V N 3.241 123.131 119.914 -0.040 0.000 2.444 120 V HA 0.525 4.644 4.120 -0.002 0.000 0.294 120 V C -0.245 175.805 176.094 -0.073 0.000 1.022 120 V CA -0.514 61.745 62.300 -0.067 0.000 0.850 120 V CB 1.771 33.529 31.823 -0.110 0.000 0.992 120 V HN 0.943 nan 8.190 nan 0.000 0.426 121 T N 6.291 120.802 114.554 -0.072 0.000 2.848 121 T HA 0.655 5.004 4.350 -0.002 0.000 0.285 121 T C -0.592 174.000 174.700 -0.179 0.000 0.995 121 T CA -0.404 61.611 62.100 -0.142 0.000 0.970 121 T CB 1.416 70.208 68.868 -0.127 0.000 0.976 121 T HN 0.323 nan 8.240 nan 0.000 0.441 122 L N 3.111 124.177 121.223 -0.261 0.000 2.325 122 L HA 0.669 5.008 4.340 -0.002 0.000 0.278 122 L C -1.140 175.507 176.870 -0.372 0.000 1.023 122 L CA -0.918 53.830 54.840 -0.153 0.000 0.811 122 L CB 1.241 43.280 42.059 -0.034 0.000 1.249 122 L HN 0.598 nan 8.230 nan 0.000 0.431 123 F N 3.069 123.054 119.950 0.059 0.000 2.493 123 F HA 0.485 5.011 4.527 -0.001 0.000 0.329 123 F C -1.968 173.817 175.800 -0.024 0.000 1.126 123 F CA -2.136 55.882 58.000 0.030 0.000 0.937 123 F CB 1.476 40.489 39.000 0.022 0.000 1.146 123 F HN 0.254 nan 8.300 nan 0.000 0.442 124 P HA 0.219 nan 4.420 nan 0.000 0.274 124 P C -2.708 174.443 177.300 -0.247 0.000 1.256 124 P CA -1.678 61.311 63.100 -0.185 0.000 0.795 124 P CB -0.069 31.636 31.700 0.008 0.000 1.038 125 P HA -0.004 nan 4.420 nan 0.000 0.265 125 P C 0.279 177.481 177.300 -0.164 0.000 1.187 125 P CA 0.361 63.231 63.100 -0.383 0.000 0.766 125 P CB -0.058 31.282 31.700 -0.599 0.000 0.820 126 S N 0.679 116.328 115.700 -0.085 0.000 2.593 126 S HA 0.084 4.553 4.470 -0.002 0.000 0.269 126 S C 1.599 176.199 174.600 0.000 0.000 1.334 126 S CA 0.050 58.239 58.200 -0.019 0.000 1.015 126 S CB 0.772 63.959 63.200 -0.022 0.000 0.912 126 S HN 0.466 nan 8.310 nan 0.000 0.541 127 S N 0.912 116.633 115.700 0.035 0.000 2.382 127 S HA -0.182 4.287 4.470 -0.002 0.000 0.228 127 S C 1.586 176.202 174.600 0.026 0.000 1.027 127 S CA 1.623 59.852 58.200 0.049 0.000 0.991 127 S CB -0.841 62.394 63.200 0.058 0.000 0.823 127 S HN 0.809 nan 8.310 nan 0.000 0.469 128 E N 0.667 120.873 120.200 0.010 0.000 2.077 128 E HA -0.185 4.165 4.350 -0.002 0.000 0.193 128 E C 2.182 178.775 176.600 -0.012 0.000 0.989 128 E CA 1.256 57.656 56.400 -0.001 0.000 0.800 128 E CB -0.300 29.396 29.700 -0.008 0.000 0.746 128 E HN 0.720 nan 8.360 nan 0.000 0.452 129 E N 1.280 121.464 120.200 -0.027 0.000 2.077 129 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 129 E C 2.194 178.775 176.600 -0.032 0.000 0.989 129 E CA 0.717 57.092 56.400 -0.042 0.000 0.800 129 E CB -0.012 29.645 29.700 -0.071 0.000 0.746 129 E HN 0.208 nan 8.360 nan 0.000 0.452 130 L N 0.446 121.659 121.223 -0.017 0.000 2.083 130 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 130 L C 2.610 179.490 176.870 0.018 0.000 1.083 130 L CA 1.269 56.116 54.840 0.011 0.000 0.752 130 L CB -0.332 41.763 42.059 0.059 0.000 0.899 130 L HN 0.189 nan 8.230 nan 0.000 0.433 131 Q N -0.276 119.534 119.800 0.016 0.000 2.224 131 Q HA -0.072 4.267 4.340 -0.002 0.000 0.203 131 Q C 1.942 177.945 176.000 0.004 0.000 0.970 131 Q CA 1.186 56.998 55.803 0.015 0.000 0.865 131 Q CB -0.113 28.634 28.738 0.015 0.000 0.922 131 Q HN 0.526 nan 8.270 nan 0.000 0.445 132 A N 0.697 123.514 122.820 -0.005 0.000 2.302 132 A HA 0.038 4.357 4.320 -0.002 0.000 0.219 132 A C 0.360 177.936 177.584 -0.013 0.000 1.243 132 A CA 0.005 52.035 52.037 -0.012 0.000 0.856 132 A CB -0.054 18.934 19.000 -0.021 0.000 0.893 132 A HN 0.396 nan 8.150 nan 0.000 0.491 133 N N -0.956 117.740 118.700 -0.007 0.000 2.776 133 N HA -0.146 4.593 4.740 -0.002 0.000 0.249 133 N C -0.438 175.063 175.510 -0.015 0.000 1.111 133 N CA 1.572 54.619 53.050 -0.005 0.000 0.711 133 N CB -1.243 37.242 38.487 -0.004 0.000 1.065 133 N HN 0.747 nan 8.380 nan 0.000 0.556 134 K N -0.708 119.675 120.400 -0.028 0.000 2.409 134 K HA 0.898 5.217 4.320 -0.002 0.000 0.252 134 K C -1.063 175.494 176.600 -0.071 0.000 1.036 134 K CA -0.450 55.809 56.287 -0.047 0.000 0.871 134 K CB 1.948 34.412 32.500 -0.059 0.000 1.374 134 K HN 0.120 nan 8.250 nan 0.000 0.459 135 A N 0.804 123.560 122.820 -0.106 0.000 2.465 135 A HA 0.530 4.849 4.320 -0.002 0.000 0.292 135 A C -1.346 176.107 177.584 -0.218 0.000 1.041 135 A CA -0.607 51.319 52.037 -0.185 0.000 0.718 135 A CB 1.542 20.428 19.000 -0.189 0.000 1.266 135 A HN 0.458 nan 8.150 nan 0.000 0.403 136 T N 3.081 117.494 114.554 -0.236 0.000 2.809 136 T HA 0.532 4.881 4.350 -0.002 0.000 0.284 136 T C -0.673 173.891 174.700 -0.226 0.000 0.992 136 T CA -0.294 61.684 62.100 -0.202 0.000 0.957 136 T CB 0.664 69.464 68.868 -0.114 0.000 0.942 136 T HN 0.397 nan 8.240 nan 0.000 0.439 137 L N 3.637 124.693 121.223 -0.278 0.000 2.292 137 L HA 0.560 4.899 4.340 -0.002 0.000 0.284 137 L C -0.141 176.765 176.870 0.061 0.000 1.065 137 L CA -0.351 54.379 54.840 -0.183 0.000 0.806 137 L CB 1.266 43.161 42.059 -0.272 0.000 1.175 137 L HN 0.392 nan 8.230 nan 0.000 0.431 138 V N 2.145 122.195 119.914 0.227 0.000 2.448 138 V HA 0.358 4.477 4.120 -0.002 0.000 0.295 138 V C -0.529 175.757 176.094 0.320 0.000 1.025 138 V CA -0.656 61.805 62.300 0.267 0.000 0.859 138 V CB 1.774 33.759 31.823 0.269 0.000 0.988 138 V HN 0.884 nan 8.190 nan 0.000 0.431 139 c N 7.579 126.314 118.600 0.225 0.000 2.271 139 c HA 0.712 5.281 4.570 -0.002 0.000 0.323 139 c C -0.611 173.486 174.090 0.011 0.000 1.245 139 c CA -0.568 55.806 56.329 0.074 0.000 1.548 139 c CB -0.243 42.184 42.510 -0.139 0.000 2.214 139 c HN 0.734 nan 8.230 nan 0.000 0.477 140 L N 7.368 128.635 121.223 0.073 0.000 2.275 140 L HA 0.598 4.937 4.340 -0.002 0.000 0.288 140 L C 0.032 176.936 176.870 0.056 0.000 1.046 140 L CA 0.064 54.958 54.840 0.089 0.000 0.805 140 L CB 1.221 43.403 42.059 0.204 0.000 1.193 140 L HN 0.572 nan 8.230 nan 0.000 0.426 141 I N 3.081 123.701 120.570 0.083 0.000 2.389 141 I HA 0.515 4.684 4.170 -0.002 0.000 0.288 141 I C -0.117 176.170 176.117 0.283 0.000 0.999 141 I CA -0.228 61.140 61.300 0.114 0.000 1.129 141 I CB 1.562 39.583 38.000 0.036 0.000 1.288 141 I HN 0.642 nan 8.210 nan 0.000 0.444 142 S N 2.961 118.810 115.700 0.249 0.000 2.595 142 S HA 0.500 4.969 4.470 -0.002 0.000 0.281 142 S C -0.436 174.286 174.600 0.202 0.000 1.117 142 S CA -0.719 57.603 58.200 0.204 0.000 0.873 142 S CB 2.120 65.383 63.200 0.104 0.000 1.108 142 S HN 0.712 nan 8.310 nan 0.000 0.477 143 D N 0.331 120.766 120.400 0.059 0.000 2.746 143 D HA -0.135 4.504 4.640 -0.002 0.000 0.236 143 D C -0.397 175.970 176.300 0.112 0.000 1.129 143 D CA 1.296 55.319 54.000 0.037 0.000 0.691 143 D CB -1.681 39.147 40.800 0.047 0.000 1.077 143 D HN 0.597 nan 8.370 nan 0.000 0.432 144 F N -1.069 118.902 119.950 0.034 0.000 2.483 144 F HA 0.756 5.283 4.527 -0.001 0.000 0.329 144 F C -0.560 175.370 175.800 0.217 0.000 1.064 144 F CA -1.276 56.704 58.000 -0.033 0.000 0.986 144 F CB 1.398 40.193 39.000 -0.342 0.000 1.218 144 F HN -0.093 nan 8.300 nan 0.000 0.484 145 Y N 1.980 122.468 120.300 0.313 0.000 2.376 145 Y HA 0.435 4.984 4.550 -0.002 0.000 0.321 145 Y C -2.977 173.184 175.900 0.434 0.000 1.189 145 Y CA -2.097 56.217 58.100 0.357 0.000 1.069 145 Y CB 2.089 40.683 38.460 0.223 0.000 1.292 145 Y HN 0.454 nan 8.280 nan 0.000 0.430 146 P HA 0.275 nan 4.420 nan 0.000 0.289 146 P C 0.072 177.257 177.300 -0.191 0.000 1.299 146 P CA -0.101 62.586 63.100 -0.688 0.000 0.766 146 P CB 0.824 32.217 31.700 -0.512 0.000 1.226 147 G N -1.261 107.178 108.800 -0.602 0.000 3.782 147 G HA2 0.463 4.422 3.960 -0.002 0.000 0.288 147 G HA3 0.463 4.422 3.960 -0.002 0.000 0.288 147 G C -0.249 174.477 174.900 -0.291 0.000 1.300 147 G CA -0.053 44.450 45.100 -0.995 0.000 1.261 147 G HN 0.627 nan 8.290 nan 0.000 0.591 148 A N 0.218 123.035 122.820 -0.005 0.000 2.446 148 A HA 0.696 5.015 4.320 -0.002 0.000 0.282 148 A C -0.573 177.005 177.584 -0.011 0.000 1.102 148 A CA -0.506 51.508 52.037 -0.037 0.000 0.737 148 A CB 1.274 20.215 19.000 -0.098 0.000 1.212 148 A HN 0.996 nan 8.150 nan 0.000 0.434 149 V N -0.202 119.665 119.914 -0.078 0.000 3.102 149 V HA 0.983 5.102 4.120 -0.002 0.000 0.312 149 V C -0.142 175.890 176.094 -0.104 0.000 1.135 149 V CA -0.343 61.865 62.300 -0.153 0.000 1.022 149 V CB 1.601 33.191 31.823 -0.389 0.000 1.056 149 V HN 1.213 nan 8.190 nan 0.000 0.436 150 T N -0.621 113.873 114.554 -0.101 0.000 2.863 150 T HA 0.825 5.174 4.350 -0.002 0.000 0.285 150 T C -0.787 173.857 174.700 -0.092 0.000 1.009 150 T CA -0.713 61.344 62.100 -0.072 0.000 0.989 150 T CB 1.588 70.427 68.868 -0.049 0.000 1.004 150 T HN 0.912 nan 8.240 nan 0.000 0.455 151 V N 1.718 121.591 119.914 -0.068 0.000 2.540 151 V HA 0.848 4.967 4.120 -0.002 0.000 0.302 151 V C 0.065 176.128 176.094 -0.051 0.000 1.035 151 V CA -0.780 61.457 62.300 -0.104 0.000 0.873 151 V CB 1.248 33.016 31.823 -0.090 0.000 0.992 151 V HN 1.362 nan 8.190 nan 0.000 0.428 152 A N 3.934 126.689 122.820 -0.107 0.000 2.454 152 A HA 0.913 5.232 4.320 -0.002 0.000 0.302 152 A C -1.810 175.732 177.584 -0.070 0.000 1.079 152 A CA -0.582 51.455 52.037 -0.001 0.000 0.731 152 A CB 1.244 20.250 19.000 0.011 0.000 1.299 152 A HN 0.754 nan 8.150 nan 0.000 0.413 153 W N 1.192 122.505 121.300 0.021 0.000 2.627 153 W HA 0.656 5.315 4.660 -0.002 0.000 0.339 153 W C -0.110 176.434 176.519 0.041 0.000 1.058 153 W CA -0.341 57.031 57.345 0.045 0.000 1.223 153 W CB 1.730 31.232 29.460 0.070 0.000 1.389 153 W HN 0.386 nan 8.180 nan 0.000 0.541 154 K N 1.791 122.365 120.400 0.291 0.000 2.371 154 K HA 0.736 5.055 4.320 -0.002 0.000 0.251 154 K C -0.979 175.682 176.600 0.102 0.000 0.934 154 K CA -1.035 55.337 56.287 0.143 0.000 0.798 154 K CB 1.987 34.519 32.500 0.053 0.000 1.204 154 K HN 0.494 nan 8.250 nan 0.000 0.427 155 A N 2.245 125.016 122.820 -0.081 0.000 2.253 155 A HA 0.367 4.686 4.320 -0.002 0.000 0.316 155 A C -0.306 177.059 177.584 -0.364 0.000 1.327 155 A CA -0.177 51.566 52.037 -0.490 0.000 0.917 155 A CB -0.037 18.503 19.000 -0.765 0.000 1.162 155 A HN 0.809 nan 8.150 nan 0.000 0.535 156 D N 2.057 122.280 120.400 -0.295 0.000 2.708 156 D HA -0.196 4.443 4.640 -0.002 0.000 0.236 156 D C 0.738 176.999 176.300 -0.065 0.000 1.146 156 D CA 1.780 55.706 54.000 -0.123 0.000 0.662 156 D CB -1.243 39.534 40.800 -0.038 0.000 1.059 156 D HN 1.120 nan 8.370 nan 0.000 0.428 157 S N -3.722 111.946 115.700 -0.053 0.000 2.596 157 S HA -0.229 4.240 4.470 -0.002 0.000 0.260 157 S C 0.464 175.054 174.600 -0.016 0.000 1.282 157 S CA 1.140 59.325 58.200 -0.025 0.000 1.357 157 S CB -1.509 61.682 63.200 -0.016 0.000 1.674 157 S HN 0.921 nan 8.310 nan 0.000 0.641 158 S N 1.893 117.578 115.700 -0.026 0.000 2.501 158 S HA 0.732 5.201 4.470 -0.002 0.000 0.301 158 S C -2.797 171.808 174.600 0.009 0.000 1.096 158 S CA -1.755 56.442 58.200 -0.006 0.000 1.063 158 S CB 1.886 65.085 63.200 -0.001 0.000 1.042 158 S HN 0.127 nan 8.310 nan 0.000 0.494 159 P HA 0.170 nan 4.420 nan 0.000 0.268 159 P C -0.913 176.427 177.300 0.067 0.000 1.205 159 P CA -0.327 62.806 63.100 0.055 0.000 0.771 159 P CB 0.639 32.366 31.700 0.046 0.000 0.858 160 V N 5.115 125.095 119.914 0.110 0.000 2.326 160 V HA 0.186 4.305 4.120 -0.002 0.000 0.281 160 V C 1.338 177.494 176.094 0.103 0.000 1.015 160 V CA -0.067 62.297 62.300 0.106 0.000 0.823 160 V CB 1.019 32.929 31.823 0.144 0.000 1.009 160 V HN 0.529 nan 8.190 nan 0.000 0.436 161 K N 3.139 123.580 120.400 0.068 0.000 2.168 161 K HA 0.353 4.672 4.320 -0.002 0.000 0.201 161 K C 1.096 177.718 176.600 0.036 0.000 1.049 161 K CA 0.726 57.049 56.287 0.061 0.000 0.974 161 K CB 0.238 32.767 32.500 0.049 0.000 0.792 161 K HN 0.722 nan 8.250 nan 0.000 0.463 162 A N 0.670 123.503 122.820 0.022 0.000 2.462 162 A HA 0.414 4.733 4.320 -0.002 0.000 0.243 162 A C 0.947 178.515 177.584 -0.026 0.000 1.076 162 A CA 0.625 52.664 52.037 0.004 0.000 0.773 162 A CB -0.441 18.563 19.000 0.007 0.000 1.010 162 A HN 0.559 nan 8.150 nan 0.000 0.493 163 G N 0.663 109.443 108.800 -0.033 0.000 2.160 163 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.251 163 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.251 163 G C 0.053 174.893 174.900 -0.099 0.000 1.008 163 G CA 0.191 45.252 45.100 -0.066 0.000 0.724 163 G HN 1.384 nan 8.290 nan 0.000 0.514 164 V N 0.899 120.781 119.914 -0.055 0.000 2.439 164 V HA 0.660 4.779 4.120 -0.002 0.000 0.282 164 V C -0.098 176.033 176.094 0.062 0.000 1.039 164 V CA -0.605 61.680 62.300 -0.026 0.000 0.913 164 V CB 1.702 33.561 31.823 0.061 0.000 0.983 164 V HN 0.325 nan 8.190 nan 0.000 0.460 165 E N 2.500 122.777 120.200 0.129 0.000 2.292 165 E HA 0.569 4.918 4.350 -0.002 0.000 0.272 165 E C -1.050 175.699 176.600 0.248 0.000 0.881 165 E CA -0.554 55.952 56.400 0.176 0.000 0.754 165 E CB 2.504 32.304 29.700 0.168 0.000 1.201 165 E HN 0.592 nan 8.360 nan 0.000 0.425 166 T N 1.282 115.947 114.554 0.186 0.000 2.881 166 T HA 0.355 4.704 4.350 -0.002 0.000 0.290 166 T C -0.039 174.746 174.700 0.141 0.000 1.000 166 T CA -0.767 61.422 62.100 0.148 0.000 0.978 166 T CB 1.451 70.387 68.868 0.114 0.000 0.997 166 T HN 0.524 nan 8.240 nan 0.000 0.443 167 T N 0.243 114.885 114.554 0.146 0.000 2.898 167 T HA 0.341 4.690 4.350 -0.002 0.000 0.301 167 T C 0.637 175.404 174.700 0.112 0.000 1.049 167 T CA -0.574 61.609 62.100 0.138 0.000 1.095 167 T CB 0.860 69.820 68.868 0.153 0.000 0.976 167 T HN 0.536 nan 8.240 nan 0.000 0.539 168 T N 2.887 117.503 114.554 0.102 0.000 2.851 168 T HA 0.351 4.700 4.350 -0.002 0.000 0.298 168 T C -2.328 172.448 174.700 0.126 0.000 0.977 168 T CA -1.526 60.631 62.100 0.094 0.000 1.126 168 T CB -0.425 68.488 68.868 0.075 0.000 0.916 168 T HN 0.529 nan 8.240 nan 0.000 0.529 169 P HA 0.212 nan 4.420 nan 0.000 0.267 169 P C -1.013 176.441 177.300 0.257 0.000 1.200 169 P CA -0.123 63.109 63.100 0.221 0.000 0.772 169 P CB 0.495 32.314 31.700 0.199 0.000 0.855 170 S N 1.011 116.873 115.700 0.270 0.000 2.618 170 S HA 0.522 4.991 4.470 -0.002 0.000 0.277 170 S C -0.793 173.830 174.600 0.038 0.000 1.138 170 S CA -1.087 57.237 58.200 0.207 0.000 0.844 170 S CB 1.415 64.679 63.200 0.106 0.000 1.127 170 S HN 0.052 nan 8.310 nan 0.000 0.474 171 K N 1.857 122.161 120.400 -0.160 0.000 2.350 171 K HA 0.272 4.591 4.320 -0.002 0.000 0.279 171 K C 0.323 176.809 176.600 -0.189 0.000 1.027 171 K CA 0.056 56.119 56.287 -0.373 0.000 0.969 171 K CB 0.535 32.830 32.500 -0.342 0.000 0.954 171 K HN 0.707 nan 8.250 nan 0.000 0.474 172 Q N 0.087 119.771 119.800 -0.194 0.000 2.318 172 Q HA 0.068 4.407 4.340 -0.002 0.000 0.222 172 Q C 1.241 177.182 176.000 -0.098 0.000 1.003 172 Q CA -0.209 55.529 55.803 -0.109 0.000 0.936 172 Q CB 0.608 29.291 28.738 -0.092 0.000 1.204 172 Q HN 0.715 nan 8.270 nan 0.000 0.524 173 S N 0.206 115.870 115.700 -0.061 0.000 2.507 173 S HA -0.127 4.342 4.470 -0.002 0.000 0.235 173 S C 0.996 175.564 174.600 -0.053 0.000 0.988 173 S CA 1.154 59.324 58.200 -0.050 0.000 0.944 173 S CB -0.269 62.913 63.200 -0.030 0.000 0.762 173 S HN 0.741 nan 8.310 nan 0.000 0.526 174 N N 1.533 120.197 118.700 -0.061 0.000 2.383 174 N HA 0.064 4.803 4.740 -0.002 0.000 0.192 174 N C 0.165 175.623 175.510 -0.086 0.000 1.141 174 N CA 0.233 53.247 53.050 -0.061 0.000 0.851 174 N CB -0.851 37.608 38.487 -0.047 0.000 0.976 174 N HN 0.335 nan 8.380 nan 0.000 0.465 175 N N -1.124 117.505 118.700 -0.118 0.000 2.965 175 N HA -0.158 4.581 4.740 -0.002 0.000 0.232 175 N C -0.803 174.591 175.510 -0.193 0.000 0.913 175 N CA 0.850 53.805 53.050 -0.158 0.000 0.981 175 N CB -0.950 37.460 38.487 -0.128 0.000 1.077 175 N HN 0.540 nan 8.380 nan 0.000 0.589 176 K N -0.559 119.743 120.400 -0.165 0.000 2.240 176 K HA 0.462 4.781 4.320 -0.002 0.000 0.237 176 K C -0.164 176.249 176.600 -0.312 0.000 1.027 176 K CA -0.409 55.804 56.287 -0.124 0.000 0.937 176 K CB 0.602 33.072 32.500 -0.050 0.000 1.171 176 K HN -0.044 nan 8.250 nan 0.000 0.479 177 Y N -0.274 119.775 120.300 -0.419 0.000 2.453 177 Y HA 0.539 5.088 4.550 -0.001 0.000 0.326 177 Y C 0.023 175.422 175.900 -0.835 0.000 1.186 177 Y CA -0.473 57.226 58.100 -0.669 0.000 1.200 177 Y CB 1.908 39.762 38.460 -1.009 0.000 1.247 177 Y HN 0.582 nan 8.280 nan 0.000 0.482 178 A N 0.833 123.487 122.820 -0.276 0.000 2.515 178 A HA 0.972 5.291 4.320 -0.002 0.000 0.296 178 A C -1.478 176.219 177.584 0.188 0.000 1.094 178 A CA -0.194 51.835 52.037 -0.014 0.000 0.718 178 A CB 1.393 20.409 19.000 0.027 0.000 1.307 178 A HN 0.950 nan 8.150 nan 0.000 0.408 179 A N 0.047 123.049 122.820 0.304 0.000 2.602 179 A HA 0.944 5.263 4.320 -0.002 0.000 0.290 179 A C -0.411 177.245 177.584 0.120 0.000 1.114 179 A CA 0.128 52.301 52.037 0.226 0.000 0.683 179 A CB 1.145 20.312 19.000 0.277 0.000 1.281 179 A HN 2.348 nan 8.150 nan 0.000 0.416 180 S N -0.453 115.274 115.700 0.045 0.000 2.549 180 S HA 0.855 5.324 4.470 -0.002 0.000 0.280 180 S C -0.663 173.803 174.600 -0.222 0.000 1.109 180 S CA -0.343 57.789 58.200 -0.113 0.000 0.905 180 S CB 1.660 64.767 63.200 -0.153 0.000 1.081 180 S HN 1.694 nan 8.310 nan 0.000 0.477 181 S N 0.641 116.140 115.700 -0.335 0.000 2.541 181 S HA 0.761 5.230 4.470 -0.002 0.000 0.280 181 S C -2.086 172.360 174.600 -0.256 0.000 1.112 181 S CA -0.584 57.525 58.200 -0.151 0.000 0.925 181 S CB 0.709 64.027 63.200 0.197 0.000 1.067 181 S HN 0.635 nan 8.310 nan 0.000 0.479 182 Y N 2.534 122.963 120.300 0.215 0.000 2.376 182 Y HA 0.669 5.218 4.550 -0.002 0.000 0.340 182 Y C -0.475 175.243 175.900 -0.304 0.000 0.965 182 Y CA -0.985 57.117 58.100 0.003 0.000 1.078 182 Y CB 1.578 40.019 38.460 -0.032 0.000 1.193 182 Y HN 0.507 nan 8.280 nan 0.000 0.452 183 L N 2.690 123.581 121.223 -0.554 0.000 2.319 183 L HA 0.611 4.950 4.340 -0.002 0.000 0.281 183 L C -0.612 175.993 176.870 -0.441 0.000 1.005 183 L CA -0.243 54.119 54.840 -0.796 0.000 0.828 183 L CB 1.253 42.355 42.059 -1.596 0.000 1.227 183 L HN 0.557 nan 8.230 nan 0.000 0.415 184 S N 5.880 121.413 115.700 -0.278 0.000 2.513 184 S HA 0.735 5.204 4.470 -0.002 0.000 0.276 184 S C -0.311 174.178 174.600 -0.185 0.000 1.254 184 S CA -0.392 57.689 58.200 -0.199 0.000 1.053 184 S CB 0.567 63.689 63.200 -0.131 0.000 0.958 184 S HN 0.560 nan 8.310 nan 0.000 0.491 185 L N 1.675 122.798 121.223 -0.166 0.000 2.341 185 L HA 0.559 4.898 4.340 -0.002 0.000 0.254 185 L C 0.451 177.293 176.870 -0.046 0.000 1.040 185 L CA -1.099 53.680 54.840 -0.101 0.000 0.837 185 L CB 2.216 44.197 42.059 -0.130 0.000 1.425 185 L HN 0.625 nan 8.230 nan 0.000 0.414 186 T N -3.008 111.551 114.554 0.008 0.000 2.899 186 T HA 0.210 4.559 4.350 -0.002 0.000 0.295 186 T C -2.088 172.652 174.700 0.067 0.000 1.033 186 T CA -1.456 60.660 62.100 0.026 0.000 1.084 186 T CB 1.244 70.135 68.868 0.038 0.000 0.979 186 T HN 0.305 nan 8.240 nan 0.000 0.532 187 P HA -0.180 nan 4.420 nan 0.000 0.216 187 P C 1.697 179.059 177.300 0.104 0.000 1.150 187 P CA 1.160 64.324 63.100 0.106 0.000 0.843 187 P CB 0.076 31.811 31.700 0.059 0.000 0.787 188 E N -0.071 120.165 120.200 0.060 0.000 2.158 188 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 188 E C 1.851 178.490 176.600 0.065 0.000 0.982 188 E CA 0.983 57.401 56.400 0.030 0.000 0.823 188 E CB -0.931 28.775 29.700 0.010 0.000 0.766 188 E HN 0.337 nan 8.360 nan 0.000 0.468 189 Q N 0.278 120.156 119.800 0.130 0.000 2.084 189 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 189 Q C 1.938 178.145 176.000 0.344 0.000 0.978 189 Q CA 1.839 57.789 55.803 0.246 0.000 0.844 189 Q CB -0.387 28.501 28.738 0.251 0.000 0.898 189 Q HN 0.515 nan 8.270 nan 0.000 0.426 190 W N 1.637 122.971 121.300 0.057 0.000 2.358 190 W HA -0.195 4.465 4.660 -0.001 0.000 0.303 190 W C 1.050 177.610 176.519 0.068 0.000 1.208 190 W CA 1.177 58.540 57.345 0.030 0.000 1.274 190 W CB 0.060 29.470 29.460 -0.082 0.000 1.138 190 W HN 0.032 nan 8.180 nan 0.000 0.515 191 K N 0.468 120.677 120.400 -0.317 0.000 2.365 191 K HA -0.110 4.209 4.320 -0.002 0.000 0.199 191 K C 2.325 178.750 176.600 -0.292 0.000 1.045 191 K CA 1.412 57.313 56.287 -0.644 0.000 0.962 191 K CB 0.021 32.167 32.500 -0.590 0.000 0.759 191 K HN 0.131 nan 8.250 nan 0.000 0.469 192 S N -0.256 115.370 115.700 -0.123 0.000 2.355 192 S HA -0.028 4.441 4.470 -0.002 0.000 0.216 192 S C 0.952 175.488 174.600 -0.106 0.000 1.037 192 S CA -0.059 58.078 58.200 -0.106 0.000 0.955 192 S CB -0.371 62.756 63.200 -0.121 0.000 0.877 192 S HN 0.157 nan 8.310 nan 0.000 0.488 193 H N 1.671 120.723 119.070 -0.030 0.000 2.871 193 H HA 0.227 4.782 4.556 -0.002 0.000 0.355 193 H C 1.479 176.748 175.328 -0.099 0.000 1.092 193 H CA 0.424 56.418 56.048 -0.089 0.000 1.420 193 H CB 0.545 30.165 29.762 -0.238 0.000 1.400 193 H HN 0.333 nan 8.280 nan 0.000 0.604 194 R N 0.975 121.485 120.500 0.016 0.000 2.153 194 R HA -0.159 4.180 4.340 -0.002 0.000 0.252 194 R C 0.337 176.638 176.300 0.001 0.000 1.158 194 R CA 1.730 57.830 56.100 -0.000 0.000 0.975 194 R CB 0.094 30.393 30.300 -0.002 0.000 0.871 194 R HN 0.701 nan 8.270 nan 0.000 0.450 195 S N -2.991 112.690 115.700 -0.031 0.000 2.614 195 S HA 0.313 4.782 4.470 -0.002 0.000 0.280 195 S C -1.623 172.838 174.600 -0.230 0.000 1.111 195 S CA -1.179 57.009 58.200 -0.020 0.000 0.847 195 S CB 0.601 63.807 63.200 0.010 0.000 1.079 195 S HN 0.104 nan 8.310 nan 0.000 0.452 196 Y N 0.445 120.849 120.300 0.173 0.000 2.462 196 Y HA 0.768 5.317 4.550 -0.001 0.000 0.346 196 Y C 0.226 176.260 175.900 0.223 0.000 0.976 196 Y CA -0.569 57.667 58.100 0.226 0.000 1.044 196 Y CB 2.836 41.515 38.460 0.364 0.000 1.230 196 Y HN 0.834 nan 8.280 nan 0.000 0.455 197 S N 1.242 117.137 115.700 0.324 0.000 2.557 197 S HA 0.338 4.807 4.470 -0.002 0.000 0.291 197 S C -1.397 173.169 174.600 -0.055 0.000 1.116 197 S CA -0.662 57.606 58.200 0.113 0.000 0.992 197 S CB 1.483 64.701 63.200 0.030 0.000 1.028 197 S HN 0.770 nan 8.310 nan 0.000 0.484 198 c N 4.581 122.952 118.600 -0.381 0.000 2.265 198 c HA 0.452 5.021 4.570 -0.002 0.000 0.332 198 c C -0.234 173.597 174.090 -0.432 0.000 1.248 198 c CA -0.328 55.508 56.329 -0.822 0.000 1.727 198 c CB -0.977 40.928 42.510 -1.009 0.000 2.348 198 c HN 0.799 nan 8.230 nan 0.000 0.519 199 Q N 4.795 124.377 119.800 -0.364 0.000 2.325 199 Q HA 0.524 4.863 4.340 -0.002 0.000 0.262 199 Q C -0.937 174.930 176.000 -0.221 0.000 0.968 199 Q CA -0.465 55.206 55.803 -0.220 0.000 0.877 199 Q CB 2.075 30.730 28.738 -0.138 0.000 1.253 199 Q HN 0.615 nan 8.270 nan 0.000 0.448 200 V N 2.558 122.356 119.914 -0.194 0.000 2.384 200 V HA 0.348 4.467 4.120 -0.002 0.000 0.287 200 V C -0.075 175.934 176.094 -0.141 0.000 1.020 200 V CA -0.513 61.671 62.300 -0.193 0.000 0.850 200 V CB 1.753 33.438 31.823 -0.230 0.000 0.987 200 V HN 0.729 nan 8.190 nan 0.000 0.436 201 T N 4.064 118.545 114.554 -0.121 0.000 2.771 201 T HA 0.527 4.877 4.350 -0.002 0.000 0.281 201 T C -0.907 173.761 174.700 -0.053 0.000 0.982 201 T CA -0.248 61.806 62.100 -0.077 0.000 0.978 201 T CB 0.553 69.380 68.868 -0.068 0.000 0.930 201 T HN 0.827 nan 8.240 nan 0.000 0.447 202 H N 2.281 121.262 119.070 -0.147 0.000 3.018 202 H HA 0.288 4.843 4.556 -0.002 0.000 0.334 202 H C -0.344 174.932 175.328 -0.086 0.000 0.983 202 H CA -0.374 55.583 56.048 -0.151 0.000 1.363 202 H CB 0.522 30.169 29.762 -0.191 0.000 1.668 202 H HN 0.575 nan 8.280 nan 0.000 0.513 203 E N 3.980 123.926 120.200 -0.423 0.000 2.297 203 E HA -0.226 4.123 4.350 -0.002 0.000 0.228 203 E C 0.975 177.489 176.600 -0.143 0.000 1.213 203 E CA 1.265 57.477 56.400 -0.313 0.000 0.712 203 E CB -1.691 27.770 29.700 -0.398 0.000 1.202 203 E HN 1.228 nan 8.360 nan 0.000 0.376 204 G N -0.806 107.931 108.800 -0.105 0.000 2.189 204 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.267 204 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.267 204 G C 0.240 175.115 174.900 -0.041 0.000 0.975 204 G CA 0.611 45.674 45.100 -0.062 0.000 0.644 204 G HN 0.423 nan 8.290 nan 0.000 0.537 205 S N 0.525 116.206 115.700 -0.032 0.000 2.478 205 S HA 0.654 5.123 4.470 -0.002 0.000 0.312 205 S C 0.069 174.659 174.600 -0.016 0.000 1.094 205 S CA -0.209 57.984 58.200 -0.012 0.000 1.081 205 S CB 1.846 65.054 63.200 0.012 0.000 1.007 205 S HN 0.366 nan 8.310 nan 0.000 0.475 206 T N 2.637 117.174 114.554 -0.029 0.000 2.767 206 T HA 0.471 4.820 4.350 -0.002 0.000 0.284 206 T C -0.346 174.326 174.700 -0.047 0.000 0.973 206 T CA -0.384 61.689 62.100 -0.045 0.000 0.996 206 T CB 1.274 70.113 68.868 -0.049 0.000 0.927 206 T HN 0.410 nan 8.240 nan 0.000 0.456 207 V N 4.040 123.915 119.914 -0.065 0.000 2.581 207 V HA 0.734 4.853 4.120 -0.002 0.000 0.303 207 V C -0.839 175.198 176.094 -0.094 0.000 1.041 207 V CA -0.783 61.476 62.300 -0.069 0.000 0.907 207 V CB 1.628 33.411 31.823 -0.067 0.000 0.994 207 V HN 1.024 nan 8.190 nan 0.000 0.442 208 E N 5.466 125.616 120.200 -0.084 0.000 2.317 208 E HA 0.647 4.996 4.350 -0.002 0.000 0.270 208 E C -1.618 174.931 176.600 -0.085 0.000 0.885 208 E CA -1.148 55.191 56.400 -0.102 0.000 0.760 208 E CB 2.430 32.078 29.700 -0.086 0.000 1.227 208 E HN 0.448 nan 8.360 nan 0.000 0.434 209 K N 1.353 121.691 120.400 -0.103 0.000 2.328 209 K HA 0.559 4.878 4.320 -0.002 0.000 0.246 209 K C -0.948 175.630 176.600 -0.037 0.000 0.955 209 K CA -0.928 55.318 56.287 -0.068 0.000 0.817 209 K CB 2.361 34.814 32.500 -0.079 0.000 1.208 209 K HN 0.654 nan 8.250 nan 0.000 0.432 210 T N 2.216 116.776 114.554 0.010 0.000 2.893 210 T HA 0.608 4.957 4.350 -0.002 0.000 0.293 210 T C -0.279 174.488 174.700 0.112 0.000 1.027 210 T CA -0.792 61.347 62.100 0.066 0.000 0.988 210 T CB 1.247 70.140 68.868 0.043 0.000 1.043 210 T HN 0.679 nan 8.240 nan 0.000 0.461 211 M N 1.158 120.884 119.600 0.210 0.000 2.664 211 M HA 0.976 5.455 4.480 -0.002 0.000 0.279 211 M C -1.902 174.585 176.300 0.310 0.000 1.275 211 M CA -1.146 54.306 55.300 0.253 0.000 0.829 211 M CB 2.103 34.888 32.600 0.309 0.000 1.727 211 M HN 0.676 nan 8.290 nan 0.000 0.459 212 A N -0.144 122.815 122.820 0.231 0.000 2.606 212 A HA 0.533 4.853 4.320 -0.002 0.000 0.293 212 A C -0.333 177.145 177.584 -0.176 0.000 1.082 212 A CA -0.375 51.674 52.037 0.020 0.000 0.685 212 A CB 0.868 19.867 19.000 -0.002 0.000 1.284 212 A HN 1.123 nan 8.150 nan 0.000 0.408 213 H N 1.140 119.758 119.070 -0.753 0.000 2.387 213 H HA -0.024 4.531 4.556 -0.002 0.000 0.299 213 H C 1.851 177.063 175.328 -0.193 0.000 1.090 213 H CA 3.027 58.658 56.048 -0.695 0.000 1.332 213 H CB 0.117 29.297 29.762 -0.970 0.000 1.386 213 H HN 0.728 nan 8.280 nan 0.000 0.516 214 A N 0.675 123.328 122.820 -0.279 0.000 2.070 214 A HA -0.101 4.218 4.320 -0.002 0.000 0.220 214 A C 1.333 178.816 177.584 -0.168 0.000 1.159 214 A CA 0.924 52.815 52.037 -0.243 0.000 0.656 214 A CB -0.333 18.603 19.000 -0.107 0.000 0.800 214 A HN 0.675 nan 8.150 nan 0.000 0.453 215 E N 0.000 120.146 120.200 -0.090 0.000 2.725 215 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 215 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 215 E CB 0.000 29.724 29.700 0.040 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440