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 1tzg_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASSVGN NKLAWYQQRP GQAPRLLIYG DATA SEQUENCE ASSRPSGVAD RFSGSGSGTD FTLTISRLEP EDFAVYYcQQ YGQSLSTFGQ DATA SEQUENCE GTKVEVKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.706 29.700 0.009 0.000 0.812 2 I N 3.805 124.375 120.570 0.001 0.000 2.352 2 I HA 0.189 4.364 4.170 0.008 0.000 0.290 2 I C 0.019 176.141 176.117 0.009 0.000 1.036 2 I CA -0.626 60.675 61.300 0.002 0.000 1.336 2 I CB 1.117 39.110 38.000 -0.011 0.000 1.407 2 I HN 0.208 nan 8.210 nan 0.000 0.497 3 V N 8.019 127.945 119.914 0.020 0.000 2.432 3 V HA 0.294 4.419 4.120 0.008 0.000 0.275 3 V C 0.220 176.336 176.094 0.037 0.000 1.043 3 V CA -0.479 61.840 62.300 0.031 0.000 0.925 3 V CB 1.260 33.104 31.823 0.035 0.000 0.985 3 V HN 0.470 nan 8.190 nan 0.000 0.466 4 L N 4.774 126.021 121.223 0.040 0.000 2.272 4 L HA 0.493 4.838 4.340 0.008 0.000 0.289 4 L C 0.190 177.101 176.870 0.069 0.000 1.032 4 L CA -0.116 54.749 54.840 0.043 0.000 0.810 4 L CB 1.626 43.689 42.059 0.008 0.000 1.205 4 L HN 0.575 nan 8.230 nan 0.000 0.422 5 T N 2.875 117.476 114.554 0.078 0.000 2.758 5 T HA 0.318 4.673 4.350 0.008 0.000 0.285 5 T C -0.276 174.491 174.700 0.111 0.000 0.981 5 T CA -0.467 61.687 62.100 0.089 0.000 0.965 5 T CB 1.242 70.156 68.868 0.077 0.000 0.927 5 T HN 0.472 nan 8.240 nan 0.000 0.448 6 Q N 2.231 122.104 119.800 0.123 0.000 2.425 6 Q HA 0.524 4.869 4.340 0.008 0.000 0.254 6 Q C -0.867 175.209 176.000 0.128 0.000 1.032 6 Q CA -0.437 55.458 55.803 0.154 0.000 0.798 6 Q CB 1.288 30.132 28.738 0.177 0.000 1.210 6 Q HN 0.526 nan 8.270 nan 0.000 0.491 7 S N 3.256 119.028 115.700 0.121 0.000 2.538 7 S HA 0.577 5.052 4.470 0.008 0.000 0.288 7 S C -2.287 172.367 174.600 0.089 0.000 1.108 7 S CA -0.994 57.262 58.200 0.094 0.000 0.971 7 S CB 1.551 64.796 63.200 0.076 0.000 1.041 7 S HN 0.479 nan 8.310 nan 0.000 0.483 8 P HA 0.288 nan 4.420 nan 0.000 0.276 8 P C 0.779 178.128 177.300 0.083 0.000 1.252 8 P CA -0.409 62.734 63.100 0.071 0.000 0.802 8 P CB 0.525 32.261 31.700 0.061 0.000 1.035 9 G N 0.191 109.036 108.800 0.074 0.000 2.572 9 G HA2 0.026 3.991 3.960 0.008 0.000 0.216 9 G HA3 0.026 3.991 3.960 0.008 0.000 0.216 9 G C 0.115 175.062 174.900 0.078 0.000 1.133 9 G CA 0.473 45.618 45.100 0.075 0.000 0.791 9 G HN 0.582 nan 8.290 nan 0.000 0.538 10 T N 0.224 114.826 114.554 0.079 0.000 2.971 10 T HA 0.517 4.872 4.350 0.008 0.000 0.304 10 T C -1.112 173.648 174.700 0.101 0.000 1.038 10 T CA -0.497 61.660 62.100 0.095 0.000 1.007 10 T CB 2.343 71.260 68.868 0.082 0.000 1.055 10 T HN 0.073 nan 8.240 nan 0.000 0.451 11 Q N 1.536 121.411 119.800 0.125 0.000 2.310 11 Q HA 0.484 4.829 4.340 0.008 0.000 0.270 11 Q C -0.933 175.169 176.000 0.171 0.000 1.025 11 Q CA -0.678 55.197 55.803 0.120 0.000 0.772 11 Q CB 2.149 30.939 28.738 0.086 0.000 1.253 11 Q HN 0.533 nan 8.270 nan 0.000 0.450 12 S N 3.826 119.630 115.700 0.172 0.000 2.404 12 S HA 0.485 4.960 4.470 0.008 0.000 0.309 12 S C -0.338 174.377 174.600 0.192 0.000 1.076 12 S CA -0.365 57.970 58.200 0.224 0.000 1.095 12 S CB 0.166 63.513 63.200 0.245 0.000 0.972 12 S HN 0.383 nan 8.310 nan 0.000 0.484 13 L N 1.678 123.047 121.223 0.245 0.000 2.333 13 L HA 0.557 4.902 4.340 0.008 0.000 0.263 13 L C 0.095 177.118 176.870 0.256 0.000 1.014 13 L CA -0.808 54.160 54.840 0.212 0.000 0.820 13 L CB 2.112 44.273 42.059 0.169 0.000 1.352 13 L HN 0.391 nan 8.230 nan 0.000 0.421 14 S N 0.968 116.767 115.700 0.164 0.000 2.586 14 S HA 0.372 4.847 4.470 0.008 0.000 0.274 14 S C -2.446 172.291 174.600 0.228 0.000 1.281 14 S CA -1.052 57.224 58.200 0.127 0.000 1.035 14 S CB 1.042 64.274 63.200 0.053 0.000 0.962 14 S HN 0.314 nan 8.310 nan 0.000 0.512 15 P HA 0.148 nan 4.420 nan 0.000 0.264 15 P C 0.972 178.352 177.300 0.134 0.000 1.183 15 P CA 1.060 64.321 63.100 0.268 0.000 0.763 15 P CB 0.170 31.939 31.700 0.115 0.000 0.807 16 G N 1.426 110.284 108.800 0.097 0.000 2.225 16 G HA2 -0.252 3.713 3.960 0.008 0.000 0.254 16 G HA3 -0.252 3.713 3.960 0.008 0.000 0.254 16 G C 0.265 175.159 174.900 -0.009 0.000 0.988 16 G CA -0.195 44.917 45.100 0.019 0.000 0.625 16 G HN 0.547 nan 8.290 nan 0.000 0.527 17 E N 0.254 120.460 120.200 0.010 0.000 2.392 17 E HA 0.394 4.749 4.350 0.008 0.000 0.256 17 E C 0.781 177.338 176.600 -0.071 0.000 1.145 17 E CA -0.571 55.819 56.400 -0.016 0.000 0.929 17 E CB 0.680 30.389 29.700 0.015 0.000 0.998 17 E HN 0.400 nan 8.360 nan 0.000 0.442 18 R N 0.023 120.479 120.500 -0.074 0.000 2.528 18 R HA 0.493 4.838 4.340 0.008 0.000 0.271 18 R C -1.340 174.888 176.300 -0.121 0.000 1.056 18 R CA -0.158 55.876 56.100 -0.110 0.000 1.117 18 R CB 0.896 31.143 30.300 -0.088 0.000 1.085 18 R HN 0.467 nan 8.270 nan 0.000 0.530 19 A N 1.664 124.383 122.820 -0.168 0.000 2.427 19 A HA 0.431 4.756 4.320 0.008 0.000 0.298 19 A C -1.149 176.321 177.584 -0.190 0.000 1.036 19 A CA -0.705 51.228 52.037 -0.174 0.000 0.701 19 A CB 1.733 20.593 19.000 -0.233 0.000 1.250 19 A HN 0.766 nan 8.150 nan 0.000 0.412 20 T N 0.365 114.834 114.554 -0.142 0.000 2.840 20 T HA 0.657 5.012 4.350 0.008 0.000 0.287 20 T C -0.928 173.704 174.700 -0.113 0.000 0.991 20 T CA -0.526 61.490 62.100 -0.139 0.000 0.964 20 T CB 0.649 69.466 68.868 -0.084 0.000 0.954 20 T HN 0.325 nan 8.240 nan 0.000 0.438 21 L N 2.891 124.013 121.223 -0.168 0.000 2.313 21 L HA 0.673 5.018 4.340 0.008 0.000 0.283 21 L C 0.510 177.436 176.870 0.093 0.000 1.013 21 L CA -0.349 54.450 54.840 -0.068 0.000 0.816 21 L CB 1.925 43.883 42.059 -0.169 0.000 1.236 21 L HN 0.883 nan 8.230 nan 0.000 0.419 22 S N 2.397 118.214 115.700 0.196 0.000 2.508 22 S HA 0.575 5.050 4.470 0.008 0.000 0.284 22 S C -0.701 174.126 174.600 0.378 0.000 1.192 22 S CA -0.481 57.879 58.200 0.267 0.000 1.070 22 S CB 0.835 64.129 63.200 0.157 0.000 1.004 22 S HN 0.771 nan 8.310 nan 0.000 0.493 23 c N 7.200 126.042 118.600 0.405 0.000 2.442 23 c HA 0.637 5.212 4.570 0.008 0.000 0.335 23 c C -0.770 173.473 174.090 0.255 0.000 1.134 23 c CA -0.665 55.825 56.329 0.269 0.000 1.344 23 c CB -0.093 42.458 42.510 0.067 0.000 1.956 23 c HN 0.960 nan 8.230 nan 0.000 0.438 24 R N 4.157 124.761 120.500 0.174 0.000 2.445 24 R HA 0.705 5.050 4.340 0.008 0.000 0.308 24 R C -0.143 176.231 176.300 0.125 0.000 0.961 24 R CA -0.162 56.026 56.100 0.146 0.000 0.862 24 R CB 1.915 32.273 30.300 0.096 0.000 1.144 24 R HN 0.838 nan 8.270 nan 0.000 0.447 25 A N 1.255 124.159 122.820 0.140 0.000 2.306 25 A HA 0.254 4.578 4.320 0.008 0.000 0.314 25 A C 1.029 178.653 177.584 0.066 0.000 1.164 25 A CA -0.561 51.537 52.037 0.102 0.000 0.822 25 A CB 0.772 19.856 19.000 0.140 0.000 1.130 25 A HN 0.818 nan 8.150 nan 0.000 0.496 26 S N 1.295 117.023 115.700 0.047 0.000 2.595 26 S HA -0.024 4.451 4.470 0.008 0.000 0.235 26 S C 0.984 175.602 174.600 0.029 0.000 0.974 26 S CA 0.734 58.955 58.200 0.035 0.000 0.942 26 S CB -0.513 62.704 63.200 0.028 0.000 0.766 26 S HN 0.886 nan 8.310 nan 0.000 0.536 27 S N 1.268 116.987 115.700 0.032 0.000 2.533 27 S HA 0.302 4.777 4.470 0.008 0.000 0.282 27 S C -0.137 174.493 174.600 0.050 0.000 1.304 27 S CA -0.607 57.620 58.200 0.044 0.000 1.063 27 S CB 0.458 63.671 63.200 0.023 0.000 0.881 27 S HN 0.249 nan 8.310 nan 0.000 0.493 28 V N 5.781 125.754 119.914 0.098 0.000 2.368 28 V HA 0.364 4.489 4.120 0.008 0.000 0.266 28 V C 1.340 177.432 176.094 -0.002 0.000 1.045 28 V CA -0.374 61.948 62.300 0.038 0.000 0.899 28 V CB 0.452 32.301 31.823 0.043 0.000 1.006 28 V HN 1.049 nan 8.190 nan 0.000 0.470 29 G N 4.624 113.393 108.800 -0.051 0.000 2.150 29 G HA2 0.010 3.975 3.960 0.008 0.000 0.250 29 G HA3 0.010 3.975 3.960 0.008 0.000 0.250 29 G C 0.633 175.482 174.900 -0.084 0.000 1.179 29 G CA 0.002 45.067 45.100 -0.057 0.000 0.934 29 G HN 0.918 nan 8.290 nan 0.000 0.453 30 N N 1.466 120.141 118.700 -0.041 0.000 2.708 30 N HA -0.238 4.507 4.740 0.008 0.000 0.249 30 N C 0.663 176.145 175.510 -0.048 0.000 1.097 30 N CA 1.348 54.376 53.050 -0.037 0.000 0.710 30 N CB -1.394 37.065 38.487 -0.046 0.000 1.032 30 N HN 0.960 nan 8.380 nan 0.000 0.551 31 N N -1.192 117.501 118.700 -0.011 0.000 2.708 31 N HA -0.233 4.512 4.740 0.008 0.000 0.249 31 N C -0.843 174.557 175.510 -0.182 0.000 1.097 31 N CA 0.729 53.797 53.050 0.029 0.000 0.710 31 N CB -0.605 37.956 38.487 0.123 0.000 1.032 31 N HN 0.432 nan 8.380 nan 0.000 0.551 32 K N 0.975 121.149 120.400 -0.377 0.000 2.121 32 K HA 0.188 4.513 4.320 0.008 0.000 0.235 32 K C -0.494 175.585 176.600 -0.869 0.000 1.200 32 K CA 0.117 55.913 56.287 -0.819 0.000 1.115 32 K CB 0.247 32.011 32.500 -1.226 0.000 1.474 32 K HN 0.194 nan 8.250 nan 0.000 0.295 33 L N 1.281 122.197 121.223 -0.512 0.000 2.341 33 L HA 0.586 4.931 4.340 0.008 0.000 0.278 33 L C -1.126 175.644 176.870 -0.167 0.000 1.005 33 L CA -0.269 54.263 54.840 -0.512 0.000 0.818 33 L CB 1.642 43.030 42.059 -1.119 0.000 1.259 33 L HN 0.420 nan 8.230 nan 0.000 0.418 34 A N 3.520 126.271 122.820 -0.115 0.000 2.413 34 A HA 0.810 5.135 4.320 0.008 0.000 0.307 34 A C -2.105 175.323 177.584 -0.261 0.000 1.087 34 A CA -0.481 51.514 52.037 -0.071 0.000 0.750 34 A CB 0.893 19.880 19.000 -0.021 0.000 1.296 34 A HN 0.724 nan 8.150 nan 0.000 0.423 35 W N -0.014 121.181 121.300 -0.175 0.000 2.702 35 W HA 0.683 5.349 4.660 0.008 0.000 0.331 35 W C -1.244 175.141 176.519 -0.223 0.000 1.049 35 W CA 0.043 57.367 57.345 -0.036 0.000 1.230 35 W CB 1.662 31.146 29.460 0.040 0.000 1.408 35 W HN 0.620 nan 8.180 nan 0.000 0.492 36 Y N 0.880 121.466 120.300 0.478 0.000 2.536 36 Y HA 0.418 4.974 4.550 0.010 0.000 0.347 36 Y C -0.141 175.902 175.900 0.239 0.000 1.000 36 Y CA -1.444 56.840 58.100 0.307 0.000 1.051 36 Y CB 2.129 40.755 38.460 0.277 0.000 1.259 36 Y HN 0.309 nan 8.280 nan 0.000 0.468 37 Q N 2.164 122.086 119.800 0.203 0.000 2.342 37 Q HA 0.475 4.820 4.340 0.008 0.000 0.267 37 Q C -1.605 174.374 176.000 -0.036 0.000 1.038 37 Q CA -0.872 54.852 55.803 -0.132 0.000 0.832 37 Q CB 2.102 30.699 28.738 -0.236 0.000 1.323 37 Q HN 0.808 nan 8.270 nan 0.000 0.448 38 Q N 3.339 123.077 119.800 -0.104 0.000 2.263 38 Q HA 0.410 4.755 4.340 0.008 0.000 0.266 38 Q C -1.490 174.488 176.000 -0.038 0.000 1.002 38 Q CA -0.525 55.274 55.803 -0.007 0.000 0.790 38 Q CB 1.654 30.459 28.738 0.113 0.000 1.272 38 Q HN 0.646 nan 8.270 nan 0.000 0.435 39 R N 3.209 123.700 120.500 -0.014 0.000 2.643 39 R HA 0.516 4.861 4.340 0.008 0.000 0.272 39 R C -2.416 173.896 176.300 0.019 0.000 0.995 39 R CA -1.970 54.133 56.100 0.005 0.000 1.032 39 R CB 0.766 31.075 30.300 0.016 0.000 1.126 39 R HN 0.446 nan 8.270 nan 0.000 0.505 40 P HA -0.063 nan 4.420 nan 0.000 0.264 40 P C 0.512 177.823 177.300 0.019 0.000 1.183 40 P CA 1.093 64.211 63.100 0.030 0.000 0.763 40 P CB 0.487 32.209 31.700 0.037 0.000 0.807 41 G N 1.525 110.333 108.800 0.014 0.000 2.220 41 G HA2 -0.276 3.689 3.960 0.008 0.000 0.269 41 G HA3 -0.276 3.689 3.960 0.008 0.000 0.269 41 G C 0.080 174.980 174.900 -0.000 0.000 0.977 41 G CA 0.066 45.169 45.100 0.005 0.000 0.634 41 G HN 0.597 nan 8.290 nan 0.000 0.539 42 Q N -0.213 119.588 119.800 0.001 0.000 2.297 42 Q HA 0.753 5.098 4.340 0.008 0.000 0.269 42 Q C 0.300 176.292 176.000 -0.013 0.000 1.051 42 Q CA -0.369 55.432 55.803 -0.003 0.000 0.869 42 Q CB 1.852 30.592 28.738 0.004 0.000 1.346 42 Q HN 0.647 nan 8.270 nan 0.000 0.457 43 A N 1.529 124.338 122.820 -0.018 0.000 2.304 43 A HA 0.535 4.860 4.320 0.008 0.000 0.271 43 A C -2.250 175.321 177.584 -0.022 0.000 1.091 43 A CA -1.161 50.855 52.037 -0.036 0.000 0.812 43 A CB -0.333 18.646 19.000 -0.035 0.000 1.056 43 A HN 0.414 nan 8.150 nan 0.000 0.489 44 P HA 0.263 nan 4.420 nan 0.000 0.270 44 P C -0.478 176.875 177.300 0.087 0.000 1.223 44 P CA -0.035 63.070 63.100 0.007 0.000 0.785 44 P CB 0.397 32.020 31.700 -0.129 0.000 0.923 45 R N 1.972 122.581 120.500 0.182 0.000 2.538 45 R HA 0.401 4.746 4.340 0.008 0.000 0.292 45 R C -1.287 175.155 176.300 0.236 0.000 1.008 45 R CA -1.030 55.172 56.100 0.170 0.000 0.896 45 R CB 0.821 31.158 30.300 0.062 0.000 1.187 45 R HN 0.318 nan 8.270 nan 0.000 0.440 46 L N 5.605 126.945 121.223 0.195 0.000 2.462 46 L HA 0.132 4.477 4.340 0.008 0.000 0.272 46 L C -0.140 176.691 176.870 -0.064 0.000 1.166 46 L CA 0.729 55.545 54.840 -0.040 0.000 0.880 46 L CB 0.685 42.724 42.059 -0.033 0.000 1.142 46 L HN 0.854 nan 8.230 nan 0.000 0.473 47 L N 5.248 126.404 121.223 -0.112 0.000 2.526 47 L HA 0.339 4.684 4.340 0.008 0.000 0.210 47 L C -0.072 176.798 176.870 -0.000 0.000 1.048 47 L CA -0.023 54.756 54.840 -0.101 0.000 0.852 47 L CB 0.226 42.168 42.059 -0.194 0.000 1.128 47 L HN 0.428 nan 8.230 nan 0.000 0.482 48 I N -0.404 120.199 120.570 0.054 0.000 2.722 48 I HA 0.310 4.485 4.170 0.008 0.000 0.295 48 I C -1.311 174.900 176.117 0.157 0.000 1.161 48 I CA -0.619 60.751 61.300 0.117 0.000 1.032 48 I CB 2.094 40.215 38.000 0.202 0.000 1.244 48 I HN -0.000 nan 8.210 nan 0.000 0.421 49 Y N 0.671 120.999 120.300 0.046 0.000 2.581 49 Y HA 0.735 5.290 4.550 0.008 0.000 0.345 49 Y C 0.654 176.621 175.900 0.112 0.000 1.036 49 Y CA -1.172 56.971 58.100 0.072 0.000 1.042 49 Y CB 1.443 39.925 38.460 0.036 0.000 1.289 49 Y HN 0.804 nan 8.280 nan 0.000 0.471 50 G N 0.763 109.689 108.800 0.209 0.000 2.249 50 G HA2 0.047 4.012 3.960 0.008 0.000 0.273 50 G HA3 0.047 4.012 3.960 0.008 0.000 0.273 50 G C 0.982 175.873 174.900 -0.016 0.000 1.036 50 G CA 1.468 46.594 45.100 0.043 0.000 0.824 50 G HN 2.377 nan 8.290 nan 0.000 0.504 51 A N -2.495 120.331 122.820 0.009 0.000 3.292 51 A HA -0.154 4.171 4.320 0.008 0.000 0.241 51 A C 2.325 179.997 177.584 0.148 0.000 0.569 51 A CA 3.298 55.405 52.037 0.116 0.000 1.149 51 A CB -1.798 17.349 19.000 0.246 0.000 1.321 51 A HN 2.453 nan 8.150 nan 0.000 0.679 52 S N -2.021 113.693 115.700 0.022 0.000 2.787 52 S HA 0.519 4.994 4.470 0.008 0.000 0.255 52 S C 0.299 174.828 174.600 -0.117 0.000 1.051 52 S CA 0.930 59.124 58.200 -0.009 0.000 1.124 52 S CB 0.145 63.350 63.200 0.009 0.000 1.104 52 S HN 1.032 nan 8.310 nan 0.000 0.623 53 S N 2.520 118.036 115.700 -0.307 0.000 2.523 53 S HA 0.464 4.939 4.470 0.008 0.000 0.275 53 S C -0.248 174.106 174.600 -0.409 0.000 1.281 53 S CA -0.567 57.336 58.200 -0.495 0.000 1.050 53 S CB 0.944 63.529 63.200 -1.026 0.000 0.937 53 S HN 0.490 nan 8.310 nan 0.000 0.492 54 R N 3.779 124.196 120.500 -0.138 0.000 2.343 54 R HA 0.371 4.716 4.340 0.008 0.000 0.320 54 R C -2.570 173.808 176.300 0.130 0.000 0.956 54 R CA -1.887 54.225 56.100 0.021 0.000 0.836 54 R CB 0.715 31.038 30.300 0.037 0.000 1.151 54 R HN 0.384 nan 8.270 nan 0.000 0.450 55 P HA -0.016 nan 4.420 nan 0.000 0.272 55 P C -0.550 176.817 177.300 0.113 0.000 1.223 55 P CA -0.256 62.971 63.100 0.213 0.000 0.784 55 P CB 1.204 33.004 31.700 0.166 0.000 0.923 56 S N 0.448 116.202 115.700 0.090 0.000 2.552 56 S HA 0.332 4.807 4.470 0.008 0.000 0.289 56 S C 1.389 176.022 174.600 0.054 0.000 1.304 56 S CA 1.135 59.373 58.200 0.063 0.000 1.063 56 S CB -1.091 62.140 63.200 0.051 0.000 0.848 56 S HN 0.905 nan 8.310 nan 0.000 0.499 57 G N 3.083 111.915 108.800 0.052 0.000 2.284 57 G HA2 -0.215 3.749 3.960 0.008 0.000 0.216 57 G HA3 -0.215 3.749 3.960 0.008 0.000 0.216 57 G C 0.028 174.963 174.900 0.058 0.000 1.009 57 G CA -0.091 45.038 45.100 0.048 0.000 0.625 57 G HN 1.031 nan 8.290 nan 0.000 0.501 58 V N 2.721 122.673 119.914 0.064 0.000 2.530 58 V HA 0.619 4.744 4.120 0.008 0.000 0.282 58 V C 1.261 177.437 176.094 0.137 0.000 1.048 58 V CA -0.078 62.266 62.300 0.075 0.000 0.997 58 V CB 1.124 32.971 31.823 0.039 0.000 0.987 58 V HN 1.279 nan 8.190 nan 0.000 0.477 59 A N 3.723 126.673 122.820 0.218 0.000 2.567 59 A HA 0.096 4.420 4.320 0.008 0.000 0.240 59 A C 1.123 178.835 177.584 0.213 0.000 1.053 59 A CA 0.167 52.336 52.037 0.221 0.000 0.755 59 A CB -0.096 19.061 19.000 0.262 0.000 0.978 59 A HN 1.055 nan 8.150 nan 0.000 0.507 60 D N 1.870 122.329 120.400 0.099 0.000 2.378 60 D HA -0.167 4.478 4.640 0.008 0.000 0.227 60 D C 1.252 177.554 176.300 0.003 0.000 1.012 60 D CA 0.888 54.923 54.000 0.059 0.000 0.905 60 D CB -0.209 40.607 40.800 0.028 0.000 0.895 60 D HN 0.767 nan 8.370 nan 0.000 0.532 61 R N -0.803 119.662 120.500 -0.059 0.000 2.299 61 R HA 0.130 4.475 4.340 0.008 0.000 0.197 61 R C -0.269 175.829 176.300 -0.337 0.000 0.971 61 R CA -0.049 55.919 56.100 -0.220 0.000 1.030 61 R CB -0.393 29.716 30.300 -0.317 0.000 0.932 61 R HN 0.029 nan 8.270 nan 0.000 0.477 62 F N 1.998 121.901 119.950 -0.079 0.000 2.408 62 F HA 0.355 4.887 4.527 0.008 0.000 0.344 62 F C 0.315 176.050 175.800 -0.109 0.000 1.112 62 F CA -0.469 57.461 58.000 -0.116 0.000 1.096 62 F CB 1.824 40.777 39.000 -0.079 0.000 1.129 62 F HN 0.045 nan 8.300 nan 0.000 0.486 63 S N 1.407 117.117 115.700 0.016 0.000 2.541 63 S HA 0.887 5.362 4.470 0.008 0.000 0.271 63 S C -0.724 173.835 174.600 -0.068 0.000 1.133 63 S CA -0.879 57.310 58.200 -0.018 0.000 0.876 63 S CB 1.672 64.851 63.200 -0.035 0.000 1.105 63 S HN 0.910 nan 8.310 nan 0.000 0.470 64 G N 0.729 109.516 108.800 -0.020 0.000 2.452 64 G HA2 0.719 4.684 3.960 0.008 0.000 0.324 64 G HA3 0.719 4.684 3.960 0.008 0.000 0.324 64 G C -0.543 174.409 174.900 0.087 0.000 1.214 64 G CA -0.534 44.583 45.100 0.029 0.000 0.947 64 G HN 1.468 nan 8.290 nan 0.000 0.478 65 S N -0.376 115.410 115.700 0.144 0.000 2.685 65 S HA 0.959 5.434 4.470 0.008 0.000 0.282 65 S C 0.070 174.785 174.600 0.192 0.000 1.159 65 S CA -0.107 58.168 58.200 0.124 0.000 0.833 65 S CB 1.623 64.850 63.200 0.045 0.000 1.151 65 S HN 2.587 nan 8.310 nan 0.000 0.485 66 G N -0.050 108.790 108.800 0.067 0.000 2.603 66 G HA2 0.431 4.396 3.960 0.008 0.000 0.686 66 G HA3 0.431 4.396 3.960 0.008 0.000 0.686 66 G C -0.475 174.297 174.900 -0.214 0.000 1.286 66 G CA -0.015 45.012 45.100 -0.122 0.000 0.871 66 G HN 2.370 nan 8.290 nan 0.000 0.568 67 S N -1.331 113.997 115.700 -0.620 0.000 2.615 67 S HA 0.957 5.432 4.470 0.008 0.000 0.268 67 S C 1.208 175.486 174.600 -0.537 0.000 1.146 67 S CA 0.651 58.608 58.200 -0.405 0.000 0.818 67 S CB 1.212 64.360 63.200 -0.087 0.000 1.111 67 S HN 3.101 nan 8.310 nan 0.000 0.465 68 G N 1.457 110.174 108.800 -0.139 0.000 2.675 68 G HA2 -0.350 3.615 3.960 0.008 0.000 0.312 68 G HA3 -0.350 3.615 3.960 0.008 0.000 0.312 68 G C 0.880 175.764 174.900 -0.027 0.000 1.186 68 G CA 1.710 46.768 45.100 -0.071 0.000 0.965 68 G HN 2.296 nan 8.290 nan 0.000 0.548 69 T N -2.457 112.013 114.554 -0.138 0.000 3.040 69 T HA 0.473 4.828 4.350 0.008 0.000 0.266 69 T C 0.087 174.732 174.700 -0.091 0.000 1.005 69 T CA 1.190 63.283 62.100 -0.011 0.000 0.906 69 T CB 0.815 69.686 68.868 0.006 0.000 1.082 69 T HN 0.592 nan 8.240 nan 0.000 0.531 70 D N 0.573 120.731 120.400 -0.404 0.000 2.462 70 D HA 0.533 5.178 4.640 0.008 0.000 0.245 70 D C -1.410 174.594 176.300 -0.493 0.000 1.122 70 D CA -0.673 53.164 54.000 -0.272 0.000 0.864 70 D CB 0.515 41.216 40.800 -0.166 0.000 1.098 70 D HN 0.168 nan 8.370 nan 0.000 0.541 71 F N 1.081 121.102 119.950 0.118 0.000 2.538 71 F HA 0.619 5.151 4.527 0.008 0.000 0.325 71 F C 0.580 176.563 175.800 0.306 0.000 1.066 71 F CA -0.649 57.473 58.000 0.202 0.000 0.946 71 F CB 2.540 41.668 39.000 0.214 0.000 1.199 71 F HN -0.028 nan 8.300 nan 0.000 0.473 72 T N 2.970 117.800 114.554 0.461 0.000 2.921 72 T HA 0.492 4.846 4.350 0.008 0.000 0.297 72 T C -1.637 173.053 174.700 -0.017 0.000 1.013 72 T CA -0.482 61.759 62.100 0.236 0.000 0.990 72 T CB 1.728 70.641 68.868 0.075 0.000 1.023 72 T HN 0.443 nan 8.240 nan 0.000 0.447 73 L N 3.228 124.151 121.223 -0.499 0.000 2.296 73 L HA 0.724 5.069 4.340 0.008 0.000 0.286 73 L C -0.438 176.133 176.870 -0.498 0.000 1.023 73 L CA 0.255 54.544 54.840 -0.917 0.000 0.812 73 L CB 1.313 42.205 42.059 -1.944 0.000 1.223 73 L HN 0.617 nan 8.230 nan 0.000 0.421 74 T N 6.464 120.820 114.554 -0.329 0.000 2.829 74 T HA 0.606 4.961 4.350 0.008 0.000 0.280 74 T C -0.251 174.287 174.700 -0.268 0.000 0.999 74 T CA -0.148 61.801 62.100 -0.251 0.000 0.983 74 T CB 1.013 69.782 68.868 -0.165 0.000 0.968 74 T HN 0.443 nan 8.240 nan 0.000 0.446 75 I N 2.945 123.322 120.570 -0.322 0.000 2.390 75 I HA 0.176 4.351 4.170 0.008 0.000 0.283 75 I C 1.647 177.562 176.117 -0.337 0.000 1.016 75 I CA -0.618 60.412 61.300 -0.450 0.000 1.151 75 I CB 1.719 39.389 38.000 -0.549 0.000 1.293 75 I HN 0.782 nan 8.210 nan 0.000 0.458 76 S N 6.116 121.638 115.700 -0.298 0.000 2.365 76 S HA -0.192 4.283 4.470 0.008 0.000 0.225 76 S C 0.818 175.305 174.600 -0.188 0.000 1.039 76 S CA 0.915 58.993 58.200 -0.203 0.000 1.033 76 S CB -0.181 62.919 63.200 -0.167 0.000 0.887 76 S HN 0.802 nan 8.310 nan 0.000 0.447 77 R N -0.383 119.981 120.500 -0.226 0.000 2.548 77 R HA 0.619 4.963 4.340 0.008 0.000 0.280 77 R C -1.684 174.485 176.300 -0.219 0.000 1.061 77 R CA -0.748 55.247 56.100 -0.175 0.000 0.915 77 R CB 0.763 30.994 30.300 -0.115 0.000 1.210 77 R HN 0.162 nan 8.270 nan 0.000 0.442 78 L N 3.446 124.553 121.223 -0.194 0.000 2.385 78 L HA 0.221 4.566 4.340 0.008 0.000 0.281 78 L C 0.299 177.118 176.870 -0.085 0.000 1.106 78 L CA -0.205 54.482 54.840 -0.256 0.000 0.856 78 L CB 0.439 42.260 42.059 -0.398 0.000 1.186 78 L HN 0.575 nan 8.230 nan 0.000 0.453 79 E N 4.670 124.823 120.200 -0.078 0.000 2.345 79 E HA 0.177 4.532 4.350 0.008 0.000 0.259 79 E C -1.571 175.137 176.600 0.181 0.000 1.117 79 E CA -2.064 54.364 56.400 0.045 0.000 0.913 79 E CB 0.634 30.351 29.700 0.027 0.000 1.057 79 E HN 0.243 nan 8.360 nan 0.000 0.432 80 P HA -0.183 nan 4.420 nan 0.000 0.216 80 P C 0.967 178.462 177.300 0.326 0.000 1.150 80 P CA 1.441 64.721 63.100 0.300 0.000 0.843 80 P CB 0.253 32.035 31.700 0.137 0.000 0.787 81 E N -0.982 119.340 120.200 0.204 0.000 2.502 81 E HA -0.098 4.257 4.350 0.008 0.000 0.194 81 E C 0.433 177.152 176.600 0.198 0.000 1.062 81 E CA 0.789 57.297 56.400 0.181 0.000 0.867 81 E CB -0.697 29.082 29.700 0.131 0.000 0.888 81 E HN 0.261 nan 8.360 nan 0.000 0.510 82 D N 0.446 120.946 120.400 0.167 0.000 2.349 82 D HA 0.040 4.685 4.640 0.008 0.000 0.215 82 D C -0.330 176.008 176.300 0.064 0.000 1.016 82 D CA 0.133 54.220 54.000 0.146 0.000 0.870 82 D CB -0.233 40.545 40.800 -0.037 0.000 0.917 82 D HN 0.143 nan 8.370 nan 0.000 0.524 83 F N 1.234 121.288 119.950 0.174 0.000 2.462 83 F HA 0.423 4.954 4.527 0.007 0.000 0.360 83 F C 0.923 176.795 175.800 0.119 0.000 1.134 83 F CA -0.264 57.831 58.000 0.159 0.000 1.148 83 F CB 0.493 39.551 39.000 0.096 0.000 1.147 83 F HN -0.156 nan 8.300 nan 0.000 0.550 84 A N 1.939 124.884 122.820 0.209 0.000 2.809 84 A HA 0.801 5.126 4.320 0.008 0.000 0.310 84 A C -1.559 175.977 177.584 -0.079 0.000 1.138 84 A CA -0.725 51.323 52.037 0.018 0.000 0.610 84 A CB 0.569 19.491 19.000 -0.131 0.000 1.432 84 A HN 0.173 nan 8.150 nan 0.000 0.597 85 V N 0.123 119.892 119.914 -0.241 0.000 2.547 85 V HA 0.589 4.714 4.120 0.008 0.000 0.299 85 V C -1.371 174.412 176.094 -0.519 0.000 1.040 85 V CA -0.224 61.923 62.300 -0.256 0.000 0.913 85 V CB 1.097 32.792 31.823 -0.213 0.000 0.992 85 V HN 0.648 nan 8.190 nan 0.000 0.449 86 Y N 2.878 123.106 120.300 -0.120 0.000 2.350 86 Y HA 0.655 5.210 4.550 0.008 0.000 0.338 86 Y C -0.697 175.215 175.900 0.021 0.000 0.961 86 Y CA -0.641 57.498 58.100 0.066 0.000 1.100 86 Y CB 1.709 40.275 38.460 0.177 0.000 1.179 86 Y HN 0.521 nan 8.280 nan 0.000 0.454 87 Y N 1.898 122.494 120.300 0.494 0.000 2.429 87 Y HA 0.575 5.129 4.550 0.007 0.000 0.342 87 Y C 0.208 176.330 175.900 0.369 0.000 1.004 87 Y CA -1.374 56.967 58.100 0.401 0.000 1.075 87 Y CB 1.379 40.024 38.460 0.308 0.000 1.214 87 Y HN 0.737 nan 8.280 nan 0.000 0.455 88 c N 1.633 120.323 118.600 0.149 0.000 2.358 88 c HA 0.848 5.423 4.570 0.008 0.000 0.354 88 c C -0.614 173.430 174.090 -0.076 0.000 1.183 88 c CA -0.705 55.358 56.329 -0.442 0.000 2.150 88 c CB 1.302 43.108 42.510 -1.173 0.000 2.361 88 c HN 0.904 nan 8.230 nan 0.000 0.535 89 Q N 1.288 120.950 119.800 -0.230 0.000 2.309 89 Q HA 0.523 4.868 4.340 0.008 0.000 0.273 89 Q C -1.701 174.160 176.000 -0.231 0.000 1.040 89 Q CA -0.125 55.483 55.803 -0.325 0.000 0.834 89 Q CB 2.233 30.627 28.738 -0.574 0.000 1.345 89 Q HN 0.946 nan 8.270 nan 0.000 0.414 90 Q N 2.063 121.729 119.800 -0.223 0.000 2.312 90 Q HA 0.409 4.753 4.340 0.008 0.000 0.263 90 Q C -1.406 174.559 176.000 -0.059 0.000 0.995 90 Q CA -0.432 55.255 55.803 -0.193 0.000 0.853 90 Q CB 0.958 29.568 28.738 -0.214 0.000 1.300 90 Q HN 0.665 nan 8.270 nan 0.000 0.448 91 Y N -0.142 120.053 120.300 -0.174 0.000 2.685 91 Y HA 0.627 5.181 4.550 0.008 0.000 0.257 91 Y C 0.741 176.592 175.900 -0.080 0.000 1.053 91 Y CA -1.021 57.004 58.100 -0.125 0.000 1.106 91 Y CB 0.193 38.586 38.460 -0.112 0.000 1.193 91 Y HN 0.713 nan 8.280 nan 0.000 0.602 92 G N 0.844 109.484 108.800 -0.266 0.000 3.026 92 G HA2 0.269 4.234 3.960 0.008 0.000 0.208 92 G HA3 0.269 4.234 3.960 0.008 0.000 0.208 92 G C 0.084 174.929 174.900 -0.091 0.000 1.169 92 G CA 0.310 45.283 45.100 -0.212 0.000 0.788 92 G HN 0.542 nan 8.290 nan 0.000 0.533 93 Q N -2.605 117.164 119.800 -0.052 0.000 2.578 93 Q HA 0.386 4.731 4.340 0.008 0.000 0.284 93 Q C 0.287 176.286 176.000 -0.003 0.000 0.960 93 Q CA -0.553 55.236 55.803 -0.023 0.000 0.809 93 Q CB 0.575 29.299 28.738 -0.024 0.000 1.462 93 Q HN -0.093 nan 8.270 nan 0.000 0.392 94 S N 0.285 115.987 115.700 0.002 0.000 2.380 94 S HA -0.136 4.339 4.470 0.008 0.000 0.229 94 S C 0.881 175.483 174.600 0.003 0.000 1.043 94 S CA 1.191 59.395 58.200 0.007 0.000 1.038 94 S CB -0.256 62.946 63.200 0.004 0.000 0.872 94 S HN 0.521 nan 8.310 nan 0.000 0.456 95 L N 2.672 123.894 121.223 -0.003 0.000 2.334 95 L HA 0.247 4.592 4.340 0.008 0.000 0.286 95 L C 0.161 177.022 176.870 -0.015 0.000 1.108 95 L CA -0.268 54.569 54.840 -0.005 0.000 0.875 95 L CB 0.503 42.559 42.059 -0.004 0.000 1.246 95 L HN 0.117 nan 8.230 nan 0.000 0.439 96 S N 3.285 118.973 115.700 -0.020 0.000 2.584 96 S HA 0.580 5.055 4.470 0.008 0.000 0.273 96 S C -0.030 174.522 174.600 -0.079 0.000 1.311 96 S CA -0.264 57.903 58.200 -0.055 0.000 1.034 96 S CB 0.901 64.058 63.200 -0.071 0.000 0.939 96 S HN 0.749 nan 8.310 nan 0.000 0.513 97 T N 1.528 116.002 114.554 -0.134 0.000 2.900 97 T HA 0.697 5.051 4.350 0.008 0.000 0.303 97 T C -1.041 173.545 174.700 -0.191 0.000 1.142 97 T CA -0.656 61.394 62.100 -0.084 0.000 1.007 97 T CB 0.785 69.643 68.868 -0.016 0.000 1.156 97 T HN 0.387 nan 8.240 nan 0.000 0.490 98 F N 0.234 120.172 119.950 -0.021 0.000 2.523 98 F HA 0.727 5.260 4.527 0.009 0.000 0.329 98 F C 1.209 177.030 175.800 0.035 0.000 1.061 98 F CA -0.350 57.646 58.000 -0.008 0.000 0.967 98 F CB 1.858 40.817 39.000 -0.069 0.000 1.218 98 F HN 1.030 nan 8.300 nan 0.000 0.480 99 G N 0.294 109.272 108.800 0.297 0.000 2.580 99 G HA2 0.212 4.177 3.960 0.008 0.000 0.278 99 G HA3 0.212 4.177 3.960 0.008 0.000 0.278 99 G C 0.150 175.241 174.900 0.318 0.000 1.212 99 G CA -0.425 44.809 45.100 0.223 0.000 0.939 99 G HN 0.549 nan 8.290 nan 0.000 0.513 100 Q N -0.273 119.669 119.800 0.236 0.000 2.482 100 Q HA 0.163 4.508 4.340 0.008 0.000 0.209 100 Q C 1.266 177.422 176.000 0.260 0.000 0.961 100 Q CA 0.783 56.734 55.803 0.246 0.000 0.945 100 Q CB 0.029 28.858 28.738 0.152 0.000 1.012 100 Q HN 1.131 nan 8.270 nan 0.000 0.515 101 G N 0.659 109.567 108.800 0.181 0.000 2.721 101 G HA2 -0.174 3.791 3.960 0.008 0.000 0.686 101 G HA3 -0.174 3.791 3.960 0.008 0.000 0.686 101 G C -0.693 174.174 174.900 -0.056 0.000 1.236 101 G CA -0.418 44.568 45.100 -0.191 0.000 0.786 101 G HN 0.076 nan 8.290 nan 0.000 0.616 102 T N 2.130 116.674 114.554 -0.017 0.000 2.809 102 T HA 0.519 4.874 4.350 0.008 0.000 0.284 102 T C 0.231 174.994 174.700 0.104 0.000 0.992 102 T CA -0.572 61.581 62.100 0.089 0.000 0.957 102 T CB 1.525 70.495 68.868 0.171 0.000 0.942 102 T HN 0.693 nan 8.240 nan 0.000 0.439 103 K N 3.494 123.952 120.400 0.095 0.000 2.248 103 K HA 0.489 4.814 4.320 0.008 0.000 0.281 103 K C -0.850 175.867 176.600 0.196 0.000 1.054 103 K CA -0.497 55.868 56.287 0.130 0.000 0.903 103 K CB 0.585 33.151 32.500 0.109 0.000 1.077 103 K HN 0.327 nan 8.250 nan 0.000 0.474 104 V N 5.666 125.738 119.914 0.263 0.000 2.333 104 V HA 0.155 4.280 4.120 0.008 0.000 0.274 104 V C -0.222 176.125 176.094 0.422 0.000 1.028 104 V CA -0.557 61.909 62.300 0.275 0.000 0.851 104 V CB 0.683 32.625 31.823 0.198 0.000 1.000 104 V HN 0.881 nan 8.190 nan 0.000 0.456 105 E N 4.042 124.503 120.200 0.434 0.000 2.264 105 E HA 0.715 5.070 4.350 0.008 0.000 0.260 105 E C -1.065 175.765 176.600 0.384 0.000 0.961 105 E CA -1.011 55.658 56.400 0.447 0.000 0.834 105 E CB 1.757 31.673 29.700 0.361 0.000 1.230 105 E HN 0.215 nan 8.360 nan 0.000 0.412 106 V N 1.496 121.368 119.914 -0.069 0.000 2.455 106 V HA 0.118 4.243 4.120 0.008 0.000 0.273 106 V C 0.264 176.271 176.094 -0.144 0.000 1.045 106 V CA -0.345 61.725 62.300 -0.384 0.000 0.976 106 V CB 0.491 31.871 31.823 -0.737 0.000 0.993 106 V HN 0.611 nan 8.190 nan 0.000 0.475 107 K N 5.657 126.017 120.400 -0.067 0.000 2.205 107 K HA 0.619 4.944 4.320 0.008 0.000 0.279 107 K C -0.041 176.373 176.600 -0.310 0.000 1.027 107 K CA -0.587 55.648 56.287 -0.087 0.000 0.932 107 K CB 0.725 33.262 32.500 0.062 0.000 1.032 107 K HN 0.881 nan 8.250 nan 0.000 0.466 108 R N 0.063 120.214 120.500 -0.583 0.000 2.766 108 R HA 0.271 4.616 4.340 0.008 0.000 0.270 108 R C -1.189 174.938 176.300 -0.288 0.000 1.035 108 R CA -0.878 54.954 56.100 -0.446 0.000 0.911 108 R CB -0.005 29.976 30.300 -0.532 0.000 1.243 108 R HN 0.573 nan 8.270 nan 0.000 0.460 109 T N -0.683 113.796 114.554 -0.125 0.000 2.946 109 T HA 0.219 4.574 4.350 0.008 0.000 0.311 109 T C 0.633 175.405 174.700 0.119 0.000 1.063 109 T CA -0.719 61.386 62.100 0.008 0.000 1.139 109 T CB 0.529 69.403 68.868 0.009 0.000 0.994 109 T HN 0.381 nan 8.240 nan 0.000 0.547 110 V N 2.447 122.484 119.914 0.205 0.000 2.814 110 V HA 0.393 4.518 4.120 0.008 0.000 0.307 110 V C 0.797 177.044 176.094 0.254 0.000 1.089 110 V CA 0.526 63.008 62.300 0.303 0.000 1.212 110 V CB -0.102 31.846 31.823 0.208 0.000 0.912 110 V HN 1.282 nan 8.190 nan 0.000 0.497 111 A N 4.644 127.666 122.820 0.337 0.000 2.402 111 A HA 0.810 5.135 4.320 0.008 0.000 0.291 111 A C -0.090 177.627 177.584 0.221 0.000 1.051 111 A CA -0.121 52.057 52.037 0.236 0.000 0.716 111 A CB 1.246 20.365 19.000 0.198 0.000 1.223 111 A HN 1.347 nan 8.150 nan 0.000 0.425 112 A N 4.185 127.089 122.820 0.140 0.000 2.407 112 A HA 0.711 5.036 4.320 0.008 0.000 0.248 112 A C -2.177 175.390 177.584 -0.028 0.000 1.082 112 A CA -1.183 50.878 52.037 0.041 0.000 0.785 112 A CB -0.262 18.772 19.000 0.057 0.000 1.020 112 A HN 0.608 nan 8.150 nan 0.000 0.489 113 P HA 0.207 nan 4.420 nan 0.000 0.278 113 P C -0.564 176.718 177.300 -0.031 0.000 1.238 113 P CA -0.186 62.905 63.100 -0.015 0.000 0.794 113 P CB 1.067 32.653 31.700 -0.190 0.000 0.955 114 S N 0.995 116.714 115.700 0.032 0.000 2.475 114 S HA 0.338 4.813 4.470 0.008 0.000 0.281 114 S C 0.121 174.613 174.600 -0.180 0.000 1.198 114 S CA -0.545 57.595 58.200 -0.100 0.000 1.063 114 S CB 0.447 63.673 63.200 0.044 0.000 0.972 114 S HN 0.197 nan 8.310 nan 0.000 0.486 115 V N 4.562 124.228 119.914 -0.413 0.000 2.483 115 V HA 0.619 4.743 4.120 0.008 0.000 0.295 115 V C -0.823 174.898 176.094 -0.623 0.000 1.035 115 V CA -0.594 61.508 62.300 -0.330 0.000 0.896 115 V CB 0.733 32.418 31.823 -0.230 0.000 0.986 115 V HN 0.761 nan 8.190 nan 0.000 0.447 116 F N 3.829 123.734 119.950 -0.073 0.000 2.578 116 F HA 0.675 5.206 4.527 0.007 0.000 0.311 116 F C -0.295 175.356 175.800 -0.249 0.000 1.094 116 F CA -0.590 57.285 58.000 -0.209 0.000 0.923 116 F CB 2.061 40.900 39.000 -0.268 0.000 1.230 116 F HN 0.323 nan 8.300 nan 0.000 0.450 117 I N 2.714 123.189 120.570 -0.158 0.000 2.545 117 I HA 0.563 4.738 4.170 0.008 0.000 0.292 117 I C -1.737 174.249 176.117 -0.219 0.000 1.040 117 I CA -0.661 60.636 61.300 -0.005 0.000 1.068 117 I CB 1.327 39.455 38.000 0.213 0.000 1.251 117 I HN 0.444 nan 8.210 nan 0.000 0.424 118 F N 7.443 127.522 119.950 0.215 0.000 2.493 118 F HA 0.588 5.120 4.527 0.007 0.000 0.329 118 F C -2.300 173.460 175.800 -0.068 0.000 1.126 118 F CA -2.167 55.856 58.000 0.038 0.000 0.937 118 F CB 1.266 40.285 39.000 0.032 0.000 1.146 118 F HN 0.256 nan 8.300 nan 0.000 0.442 119 P HA 0.217 nan 4.420 nan 0.000 0.277 119 P C -2.552 174.627 177.300 -0.202 0.000 1.271 119 P CA -1.202 61.560 63.100 -0.564 0.000 0.795 119 P CB 0.065 31.099 31.700 -1.110 0.000 1.101 120 P HA 0.062 nan 4.420 nan 0.000 0.275 120 P C -0.419 176.781 177.300 -0.166 0.000 1.228 120 P CA -0.063 62.900 63.100 -0.229 0.000 0.786 120 P CB 0.435 31.882 31.700 -0.422 0.000 0.927 121 S N 0.929 116.554 115.700 -0.124 0.000 2.585 121 S HA 0.081 4.556 4.470 0.008 0.000 0.273 121 S C 0.845 175.397 174.600 -0.080 0.000 1.339 121 S CA -0.286 57.861 58.200 -0.088 0.000 1.028 121 S CB 0.308 63.462 63.200 -0.076 0.000 0.906 121 S HN 0.328 nan 8.310 nan 0.000 0.528 122 D N 0.850 121.218 120.400 -0.052 0.000 2.178 122 D HA -0.104 4.541 4.640 0.008 0.000 0.201 122 D C 1.734 178.012 176.300 -0.037 0.000 0.980 122 D CA 1.353 55.333 54.000 -0.034 0.000 0.842 122 D CB -0.272 40.518 40.800 -0.017 0.000 0.948 122 D HN 0.896 nan 8.370 nan 0.000 0.472 123 E N 0.599 120.774 120.200 -0.042 0.000 2.051 123 E HA -0.245 4.110 4.350 0.008 0.000 0.192 123 E C 1.997 178.570 176.600 -0.046 0.000 0.991 123 E CA 1.060 57.436 56.400 -0.039 0.000 0.799 123 E CB 0.024 29.700 29.700 -0.040 0.000 0.748 123 E HN 0.252 nan 8.360 nan 0.000 0.449 124 Q N 0.305 120.067 119.800 -0.063 0.000 2.119 124 Q HA -0.154 4.191 4.340 0.008 0.000 0.201 124 Q C 2.391 178.347 176.000 -0.073 0.000 0.972 124 Q CA 1.080 56.839 55.803 -0.073 0.000 0.847 124 Q CB -0.059 28.620 28.738 -0.097 0.000 0.903 124 Q HN 0.390 nan 8.270 nan 0.000 0.433 125 L N 0.568 121.744 121.223 -0.079 0.000 2.042 125 L HA -0.234 4.111 4.340 0.008 0.000 0.210 125 L C 2.418 179.272 176.870 -0.026 0.000 1.076 125 L CA 1.568 56.373 54.840 -0.060 0.000 0.749 125 L CB -0.310 41.727 42.059 -0.037 0.000 0.893 125 L HN 0.204 nan 8.230 nan 0.000 0.432 126 K N -0.283 120.103 120.400 -0.023 0.000 2.211 126 K HA -0.148 4.177 4.320 0.008 0.000 0.204 126 K C 2.078 178.669 176.600 -0.015 0.000 1.047 126 K CA 1.570 57.850 56.287 -0.013 0.000 0.935 126 K CB -0.143 32.349 32.500 -0.013 0.000 0.728 126 K HN 0.374 nan 8.250 nan 0.000 0.452 127 S N -0.947 114.739 115.700 -0.024 0.000 2.562 127 S HA 0.093 4.568 4.470 0.008 0.000 0.221 127 S C 1.369 175.958 174.600 -0.019 0.000 0.975 127 S CA 0.438 58.625 58.200 -0.022 0.000 0.918 127 S CB 0.348 63.530 63.200 -0.029 0.000 0.772 127 S HN 0.425 nan 8.310 nan 0.000 0.531 128 G N -0.339 108.450 108.800 -0.017 0.000 2.176 128 G HA2 -0.175 3.790 3.960 0.008 0.000 0.232 128 G HA3 -0.175 3.790 3.960 0.008 0.000 0.232 128 G C 0.123 175.014 174.900 -0.015 0.000 0.986 128 G CA 0.144 45.239 45.100 -0.008 0.000 0.643 128 G HN 0.683 nan 8.290 nan 0.000 0.522 129 T N -0.042 114.489 114.554 -0.040 0.000 2.916 129 T HA 0.807 5.162 4.350 0.008 0.000 0.292 129 T C -0.383 174.245 174.700 -0.120 0.000 1.055 129 T CA 0.332 62.397 62.100 -0.058 0.000 1.009 129 T CB 2.059 70.895 68.868 -0.053 0.000 1.118 129 T HN 1.520 nan 8.240 nan 0.000 0.497 130 A N 1.572 124.295 122.820 -0.162 0.000 2.357 130 A HA 0.699 5.024 4.320 0.008 0.000 0.295 130 A C -0.441 176.983 177.584 -0.267 0.000 1.121 130 A CA -0.654 51.186 52.037 -0.328 0.000 0.742 130 A CB 1.018 19.639 19.000 -0.632 0.000 1.181 130 A HN 0.612 nan 8.150 nan 0.000 0.454 131 S N 1.195 116.756 115.700 -0.232 0.000 2.433 131 S HA 0.558 5.033 4.470 0.008 0.000 0.310 131 S C -0.279 174.238 174.600 -0.138 0.000 1.097 131 S CA -0.472 57.630 58.200 -0.163 0.000 1.103 131 S CB 1.333 64.470 63.200 -0.106 0.000 0.992 131 S HN 0.607 nan 8.310 nan 0.000 0.469 132 V N 4.213 124.049 119.914 -0.129 0.000 2.370 132 V HA 0.482 4.607 4.120 0.008 0.000 0.283 132 V C -0.154 176.026 176.094 0.144 0.000 1.023 132 V CA -0.657 61.657 62.300 0.022 0.000 0.857 132 V CB 1.452 33.282 31.823 0.011 0.000 0.985 132 V HN 0.649 nan 8.190 nan 0.000 0.443 133 V N 3.725 123.865 119.914 0.377 0.000 2.581 133 V HA 0.497 4.622 4.120 0.008 0.000 0.303 133 V C -0.196 176.314 176.094 0.694 0.000 1.041 133 V CA -0.492 62.108 62.300 0.501 0.000 0.907 133 V CB 1.906 33.927 31.823 0.330 0.000 0.994 133 V HN 1.007 nan 8.190 nan 0.000 0.442 134 c N 6.322 125.292 118.600 0.616 0.000 2.396 134 c HA 0.796 5.371 4.570 0.008 0.000 0.321 134 c C -0.792 173.483 174.090 0.308 0.000 1.233 134 c CA -0.616 55.924 56.329 0.352 0.000 1.440 134 c CB 0.547 43.034 42.510 -0.037 0.000 2.110 134 c HN 0.856 nan 8.230 nan 0.000 0.473 135 L N 6.713 128.135 121.223 0.330 0.000 2.313 135 L HA 0.796 5.141 4.340 0.008 0.000 0.283 135 L C -1.384 175.659 176.870 0.288 0.000 1.013 135 L CA -0.141 54.906 54.840 0.345 0.000 0.816 135 L CB 1.364 43.702 42.059 0.466 0.000 1.236 135 L HN 0.581 nan 8.230 nan 0.000 0.419 136 L N 5.133 126.509 121.223 0.254 0.000 2.276 136 L HA 0.511 4.856 4.340 0.008 0.000 0.286 136 L C -0.339 176.778 176.870 0.411 0.000 1.024 136 L CA -0.040 54.936 54.840 0.228 0.000 0.826 136 L CB 0.947 43.044 42.059 0.063 0.000 1.211 136 L HN 0.660 nan 8.230 nan 0.000 0.422 137 N N 2.289 121.208 118.700 0.365 0.000 2.421 137 N HA 0.353 5.098 4.740 0.008 0.000 0.285 137 N C -0.494 175.161 175.510 0.241 0.000 1.027 137 N CA -0.305 52.930 53.050 0.309 0.000 0.918 137 N CB 0.690 39.382 38.487 0.340 0.000 1.152 137 N HN 0.401 nan 8.380 nan 0.000 0.485 138 N N 1.459 120.211 118.700 0.088 0.000 2.667 138 N HA -0.227 4.518 4.740 0.008 0.000 0.263 138 N C -1.461 174.084 175.510 0.058 0.000 1.038 138 N CA 0.982 54.031 53.050 -0.003 0.000 0.749 138 N CB -1.452 37.056 38.487 0.035 0.000 0.892 138 N HN 0.466 nan 8.380 nan 0.000 0.546 139 F N -1.618 118.364 119.950 0.054 0.000 2.541 139 F HA 0.849 5.380 4.527 0.006 0.000 0.331 139 F C -0.212 175.723 175.800 0.224 0.000 1.057 139 F CA -1.421 56.576 58.000 -0.004 0.000 0.975 139 F CB 1.391 40.188 39.000 -0.338 0.000 1.246 139 F HN 0.057 nan 8.300 nan 0.000 0.484 140 Y N 1.830 122.381 120.300 0.418 0.000 2.474 140 Y HA 0.448 5.004 4.550 0.009 0.000 0.326 140 Y C -2.937 173.267 175.900 0.506 0.000 1.160 140 Y CA -2.248 56.112 58.100 0.433 0.000 1.056 140 Y CB 2.292 40.887 38.460 0.225 0.000 1.330 140 Y HN 0.548 nan 8.280 nan 0.000 0.447 141 P HA 0.134 nan 4.420 nan 0.000 0.275 141 P C 0.146 177.355 177.300 -0.152 0.000 1.270 141 P CA 0.011 62.510 63.100 -1.002 0.000 0.791 141 P CB 1.109 32.419 31.700 -0.651 0.000 1.089 142 R N -0.321 119.979 120.500 -0.333 0.000 2.120 142 R HA -0.119 4.226 4.340 0.008 0.000 0.234 142 R C 0.172 176.500 176.300 0.047 0.000 1.123 142 R CA 1.111 57.024 56.100 -0.311 0.000 0.975 142 R CB -0.390 29.395 30.300 -0.860 0.000 0.866 142 R HN 0.476 nan 8.270 nan 0.000 0.446 143 E N 0.309 120.479 120.200 -0.051 0.000 2.493 143 E HA 0.160 4.515 4.350 0.008 0.000 0.255 143 E C -0.938 175.658 176.600 -0.006 0.000 0.999 143 E CA 0.634 57.004 56.400 -0.050 0.000 0.934 143 E CB 1.230 30.862 29.700 -0.114 0.000 0.940 143 E HN 0.384 nan 8.360 nan 0.000 0.473 144 A N 3.339 126.131 122.820 -0.048 0.000 2.594 144 A HA 0.705 5.030 4.320 0.008 0.000 0.295 144 A C -1.139 176.374 177.584 -0.118 0.000 1.071 144 A CA -0.835 51.118 52.037 -0.141 0.000 0.685 144 A CB 1.823 20.518 19.000 -0.509 0.000 1.285 144 A HN 0.306 nan 8.150 nan 0.000 0.405 145 K N 1.183 121.506 120.400 -0.129 0.000 2.468 145 K HA 0.662 4.987 4.320 0.008 0.000 0.252 145 K C -2.005 174.520 176.600 -0.125 0.000 0.932 145 K CA -0.327 55.901 56.287 -0.097 0.000 0.794 145 K CB 2.213 34.669 32.500 -0.074 0.000 1.241 145 K HN 0.572 nan 8.250 nan 0.000 0.428 146 V N 3.690 123.536 119.914 -0.113 0.000 2.540 146 V HA 0.427 4.552 4.120 0.008 0.000 0.302 146 V C -0.706 175.292 176.094 -0.160 0.000 1.035 146 V CA -0.784 61.407 62.300 -0.181 0.000 0.873 146 V CB 1.883 33.584 31.823 -0.203 0.000 0.992 146 V HN 0.722 nan 8.190 nan 0.000 0.428 147 Q N 2.733 122.403 119.800 -0.217 0.000 2.337 147 Q HA 0.424 4.769 4.340 0.008 0.000 0.270 147 Q C -1.701 174.192 176.000 -0.178 0.000 1.043 147 Q CA -0.476 55.257 55.803 -0.117 0.000 0.794 147 Q CB 2.811 31.508 28.738 -0.068 0.000 1.281 147 Q HN 0.726 nan 8.270 nan 0.000 0.446 148 W N 2.428 123.727 121.300 -0.001 0.000 2.390 148 W HA 0.408 5.072 4.660 0.006 0.000 0.312 148 W C -0.074 176.423 176.519 -0.038 0.000 1.123 148 W CA -0.373 56.974 57.345 0.003 0.000 1.202 148 W CB 1.180 30.659 29.460 0.031 0.000 1.251 148 W HN 0.203 nan 8.180 nan 0.000 0.511 149 K N 2.661 123.180 120.400 0.199 0.000 2.471 149 K HA 0.540 4.865 4.320 0.008 0.000 0.252 149 K C -1.382 175.187 176.600 -0.051 0.000 0.938 149 K CA -0.918 55.390 56.287 0.036 0.000 0.796 149 K CB 2.366 34.854 32.500 -0.019 0.000 1.161 149 K HN 0.126 nan 8.250 nan 0.000 0.425 150 V N 3.433 123.235 119.914 -0.188 0.000 2.378 150 V HA 0.125 4.250 4.120 0.008 0.000 0.288 150 V C -0.196 175.678 176.094 -0.366 0.000 1.016 150 V CA -0.570 61.463 62.300 -0.445 0.000 0.840 150 V CB 1.231 32.676 31.823 -0.630 0.000 0.994 150 V HN 0.882 nan 8.190 nan 0.000 0.431 151 D N 4.069 124.283 120.400 -0.310 0.000 2.772 151 D HA -0.221 4.423 4.640 0.008 0.000 0.233 151 D C 0.984 177.205 176.300 -0.133 0.000 1.143 151 D CA 1.397 55.288 54.000 -0.183 0.000 0.700 151 D CB -0.934 39.783 40.800 -0.138 0.000 1.076 151 D HN 0.971 nan 8.370 nan 0.000 0.430 152 N N -2.195 116.429 118.700 -0.126 0.000 2.909 152 N HA -0.254 4.491 4.740 0.008 0.000 0.242 152 N C -0.289 175.174 175.510 -0.078 0.000 0.975 152 N CA 1.419 54.418 53.050 -0.086 0.000 0.921 152 N CB -0.827 37.621 38.487 -0.065 0.000 1.112 152 N HN 0.582 nan 8.380 nan 0.000 0.581 153 A N 0.368 123.125 122.820 -0.106 0.000 2.276 153 A HA 0.547 4.872 4.320 0.008 0.000 0.300 153 A C 0.186 177.731 177.584 -0.065 0.000 1.235 153 A CA -0.456 51.528 52.037 -0.088 0.000 0.867 153 A CB 0.507 19.437 19.000 -0.117 0.000 1.137 153 A HN 0.410 nan 8.150 nan 0.000 0.527 154 L N 2.604 123.808 121.223 -0.033 0.000 2.540 154 L HA 0.104 4.449 4.340 0.008 0.000 0.276 154 L C 0.126 177.001 176.870 0.008 0.000 1.212 154 L CA 0.891 55.730 54.840 -0.001 0.000 0.893 154 L CB 0.188 42.247 42.059 0.001 0.000 1.138 154 L HN 0.674 nan 8.230 nan 0.000 0.491 155 Q N 3.472 123.304 119.800 0.053 0.000 2.235 155 Q HA 0.479 4.824 4.340 0.008 0.000 0.250 155 Q C -0.652 175.388 176.000 0.066 0.000 0.909 155 Q CA -0.225 55.610 55.803 0.052 0.000 0.910 155 Q CB 1.699 30.490 28.738 0.088 0.000 1.223 155 Q HN 0.720 nan 8.270 nan 0.000 0.432 156 S N -0.641 115.081 115.700 0.038 0.000 2.540 156 S HA 0.580 5.055 4.470 0.008 0.000 0.275 156 S C 0.373 174.989 174.600 0.028 0.000 1.123 156 S CA 0.399 58.623 58.200 0.040 0.000 0.907 156 S CB 1.124 64.342 63.200 0.029 0.000 1.081 156 S HN 0.876 nan 8.310 nan 0.000 0.476 157 G N 3.535 112.354 108.800 0.032 0.000 2.184 157 G HA2 -0.272 3.693 3.960 0.008 0.000 0.264 157 G HA3 -0.272 3.693 3.960 0.008 0.000 0.264 157 G C 0.171 175.078 174.900 0.011 0.000 0.975 157 G CA 0.767 45.880 45.100 0.022 0.000 0.642 157 G HN 1.253 nan 8.290 nan 0.000 0.536 158 N N -0.223 118.477 118.700 0.001 0.000 2.291 158 N HA 0.378 5.123 4.740 0.008 0.000 0.244 158 N C 0.147 175.616 175.510 -0.070 0.000 1.216 158 N CA 0.655 53.687 53.050 -0.031 0.000 0.879 158 N CB 0.281 38.744 38.487 -0.040 0.000 1.167 158 N HN 0.995 nan 8.380 nan 0.000 0.515 159 S N -1.000 114.689 115.700 -0.019 0.000 2.564 159 S HA 0.661 5.136 4.470 0.008 0.000 0.274 159 S C -1.166 173.478 174.600 0.075 0.000 1.124 159 S CA -0.702 57.496 58.200 -0.003 0.000 0.869 159 S CB 2.464 65.691 63.200 0.044 0.000 1.105 159 S HN 0.147 nan 8.310 nan 0.000 0.472 160 Q N 0.429 120.289 119.800 0.100 0.000 2.456 160 Q HA 0.596 4.941 4.340 0.008 0.000 0.284 160 Q C -1.507 174.577 176.000 0.141 0.000 1.061 160 Q CA -0.867 54.997 55.803 0.102 0.000 0.799 160 Q CB 2.719 31.496 28.738 0.064 0.000 1.445 160 Q HN 0.910 nan 8.270 nan 0.000 0.411 161 E N -0.471 119.804 120.200 0.124 0.000 2.429 161 E HA 0.778 5.133 4.350 0.008 0.000 0.276 161 E C -1.312 175.352 176.600 0.106 0.000 0.953 161 E CA -0.906 55.575 56.400 0.134 0.000 0.787 161 E CB 2.096 31.883 29.700 0.145 0.000 1.307 161 E HN 0.560 nan 8.360 nan 0.000 0.458 162 S N -0.163 115.605 115.700 0.113 0.000 2.607 162 S HA 0.707 5.182 4.470 0.008 0.000 0.273 162 S C -1.141 173.532 174.600 0.123 0.000 1.148 162 S CA -0.771 57.489 58.200 0.100 0.000 0.833 162 S CB 1.623 64.871 63.200 0.081 0.000 1.130 162 S HN 0.448 nan 8.310 nan 0.000 0.470 163 V N 1.827 121.813 119.914 0.120 0.000 2.735 163 V HA 0.684 4.809 4.120 0.008 0.000 0.310 163 V C 0.593 176.767 176.094 0.134 0.000 1.061 163 V CA -0.482 61.908 62.300 0.149 0.000 0.913 163 V CB 1.960 33.878 31.823 0.157 0.000 1.005 163 V HN 1.204 nan 8.190 nan 0.000 0.428 164 T N 0.533 115.166 114.554 0.131 0.000 2.788 164 T HA 0.399 4.754 4.350 0.008 0.000 0.287 164 T C 0.002 174.790 174.700 0.146 0.000 1.007 164 T CA -0.636 61.522 62.100 0.097 0.000 1.005 164 T CB 0.866 69.759 68.868 0.042 0.000 1.012 164 T HN 0.577 nan 8.240 nan 0.000 0.530 165 E N 0.637 120.889 120.200 0.086 0.000 2.371 165 E HA 0.095 4.450 4.350 0.008 0.000 0.257 165 E C 0.222 176.785 176.600 -0.062 0.000 1.134 165 E CA -0.341 56.115 56.400 0.092 0.000 0.919 165 E CB 0.472 30.201 29.700 0.049 0.000 1.025 165 E HN 0.752 nan 8.360 nan 0.000 0.438 166 Q N 1.267 120.948 119.800 -0.197 0.000 2.286 166 Q HA -0.090 4.255 4.340 0.008 0.000 0.290 166 Q C -0.612 175.185 176.000 -0.338 0.000 1.049 166 Q CA 0.190 55.611 55.803 -0.637 0.000 0.923 166 Q CB 0.398 28.808 28.738 -0.546 0.000 1.183 166 Q HN 0.308 nan 8.270 nan 0.000 0.383 167 D N 1.242 121.432 120.400 -0.350 0.000 2.458 167 D HA -0.051 4.594 4.640 0.008 0.000 0.243 167 D C 0.866 177.058 176.300 -0.181 0.000 1.146 167 D CA 0.637 54.512 54.000 -0.208 0.000 0.877 167 D CB 0.864 41.554 40.800 -0.184 0.000 1.176 167 D HN 0.595 nan 8.370 nan 0.000 0.461 168 S N 3.014 118.641 115.700 -0.121 0.000 2.474 168 S HA -0.113 4.362 4.470 0.008 0.000 0.235 168 S C 1.418 175.956 174.600 -0.103 0.000 0.997 168 S CA 0.702 58.841 58.200 -0.101 0.000 0.949 168 S CB 0.046 63.212 63.200 -0.056 0.000 0.766 168 S HN 0.481 nan 8.310 nan 0.000 0.517 169 K N 1.004 121.343 120.400 -0.100 0.000 2.190 169 K HA 0.064 4.389 4.320 0.008 0.000 0.202 169 K C 0.981 177.518 176.600 -0.106 0.000 1.045 169 K CA 1.162 57.396 56.287 -0.088 0.000 0.976 169 K CB 0.061 32.522 32.500 -0.064 0.000 0.849 169 K HN 0.563 nan 8.250 nan 0.000 0.468 170 D N -1.356 118.973 120.400 -0.119 0.000 2.431 170 D HA 0.088 4.733 4.640 0.008 0.000 0.213 170 D C -0.233 175.965 176.300 -0.171 0.000 1.130 170 D CA -0.111 53.816 54.000 -0.123 0.000 0.834 170 D CB 0.724 41.472 40.800 -0.086 0.000 0.985 170 D HN -0.145 nan 8.370 nan 0.000 0.504 171 S N -0.714 114.855 115.700 -0.218 0.000 3.521 171 S HA -0.197 4.278 4.470 0.008 0.000 0.328 171 S C 0.609 175.045 174.600 -0.273 0.000 1.165 171 S CA 1.122 59.150 58.200 -0.287 0.000 0.941 171 S CB -2.452 60.550 63.200 -0.331 0.000 0.951 171 S HN 0.842 nan 8.310 nan 0.000 0.539 172 T N -1.662 112.741 114.554 -0.252 0.000 2.910 172 T HA 0.774 5.129 4.350 0.008 0.000 0.279 172 T C -0.337 174.066 174.700 -0.494 0.000 0.989 172 T CA -0.612 61.366 62.100 -0.205 0.000 0.968 172 T CB 1.040 69.837 68.868 -0.118 0.000 1.135 172 T HN 0.158 nan 8.240 nan 0.000 0.562 173 Y N -1.031 119.013 120.300 -0.428 0.000 2.570 173 Y HA 0.665 5.220 4.550 0.009 0.000 0.345 173 Y C 0.252 175.611 175.900 -0.902 0.000 1.014 173 Y CA -0.858 56.891 58.100 -0.585 0.000 1.063 173 Y CB 2.768 40.848 38.460 -0.633 0.000 1.272 173 Y HN 0.767 nan 8.280 nan 0.000 0.477 174 S N 1.892 117.420 115.700 -0.287 0.000 2.549 174 S HA 0.692 5.167 4.470 0.008 0.000 0.280 174 S C -1.768 172.958 174.600 0.210 0.000 1.109 174 S CA -0.746 57.429 58.200 -0.042 0.000 0.905 174 S CB 1.749 64.968 63.200 0.031 0.000 1.081 174 S HN 0.573 nan 8.310 nan 0.000 0.477 175 L N 1.905 123.377 121.223 0.416 0.000 2.401 175 L HA 0.837 5.182 4.340 0.008 0.000 0.266 175 L C -0.870 176.149 176.870 0.247 0.000 0.991 175 L CA -0.178 54.862 54.840 0.332 0.000 0.818 175 L CB 2.049 44.338 42.059 0.384 0.000 1.321 175 L HN 0.674 nan 8.230 nan 0.000 0.413 176 S N 2.513 118.333 115.700 0.199 0.000 2.532 176 S HA 0.675 5.150 4.470 0.008 0.000 0.299 176 S C -1.172 173.552 174.600 0.206 0.000 1.105 176 S CA -0.385 57.934 58.200 0.198 0.000 1.018 176 S CB 1.692 64.987 63.200 0.159 0.000 1.021 176 S HN 0.700 nan 8.310 nan 0.000 0.483 177 S N 3.015 118.877 115.700 0.270 0.000 2.521 177 S HA 0.739 5.214 4.470 0.008 0.000 0.295 177 S C -1.007 173.868 174.600 0.459 0.000 1.098 177 S CA -0.373 58.038 58.200 0.352 0.000 0.999 177 S CB 1.509 64.950 63.200 0.402 0.000 1.034 177 S HN 0.743 nan 8.310 nan 0.000 0.483 178 T N 4.534 119.269 114.554 0.302 0.000 2.807 178 T HA 0.516 4.871 4.350 0.008 0.000 0.279 178 T C -0.976 173.663 174.700 -0.101 0.000 0.993 178 T CA -0.410 61.773 62.100 0.137 0.000 0.970 178 T CB 1.150 70.054 68.868 0.059 0.000 0.950 178 T HN 0.559 nan 8.240 nan 0.000 0.441 179 L N 3.577 124.525 121.223 -0.458 0.000 2.296 179 L HA 0.690 5.035 4.340 0.008 0.000 0.286 179 L C -0.486 176.175 176.870 -0.347 0.000 1.023 179 L CA 0.181 54.592 54.840 -0.715 0.000 0.812 179 L CB 1.396 42.542 42.059 -1.522 0.000 1.223 179 L HN 0.611 nan 8.230 nan 0.000 0.421 180 T N 5.890 120.317 114.554 -0.211 0.000 2.824 180 T HA 0.771 5.126 4.350 0.008 0.000 0.282 180 T C -0.912 173.751 174.700 -0.062 0.000 0.993 180 T CA -0.359 61.668 62.100 -0.122 0.000 0.967 180 T CB 1.349 70.167 68.868 -0.083 0.000 0.960 180 T HN 0.325 nan 8.240 nan 0.000 0.441 181 L N 1.844 123.050 121.223 -0.029 0.000 2.359 181 L HA 0.663 5.008 4.340 0.008 0.000 0.256 181 L C 0.502 177.394 176.870 0.037 0.000 1.026 181 L CA -0.876 53.992 54.840 0.047 0.000 0.828 181 L CB 1.920 44.078 42.059 0.166 0.000 1.406 181 L HN 0.770 nan 8.230 nan 0.000 0.413 182 S N -0.530 115.208 115.700 0.064 0.000 2.603 182 S HA 0.240 4.715 4.470 0.008 0.000 0.268 182 S C 0.992 175.645 174.600 0.088 0.000 1.317 182 S CA -0.233 57.997 58.200 0.049 0.000 1.012 182 S CB 0.840 64.069 63.200 0.048 0.000 0.926 182 S HN 0.699 nan 8.310 nan 0.000 0.539 183 K N 1.218 121.656 120.400 0.064 0.000 2.020 183 K HA -0.189 4.136 4.320 0.008 0.000 0.212 183 K C 2.269 178.961 176.600 0.155 0.000 1.050 183 K CA 1.534 57.886 56.287 0.108 0.000 0.929 183 K CB -0.995 31.542 32.500 0.062 0.000 0.714 183 K HN 0.793 nan 8.250 nan 0.000 0.443 184 A N 1.602 124.477 122.820 0.092 0.000 1.892 184 A HA -0.232 4.093 4.320 0.008 0.000 0.218 184 A C 1.746 179.370 177.584 0.066 0.000 1.188 184 A CA 2.250 54.326 52.037 0.065 0.000 0.631 184 A CB -0.709 18.314 19.000 0.039 0.000 0.822 184 A HN 0.460 nan 8.150 nan 0.000 0.447 185 D N -2.090 118.371 120.400 0.101 0.000 2.178 185 D HA -0.110 4.535 4.640 0.008 0.000 0.202 185 D C 1.640 178.060 176.300 0.200 0.000 0.974 185 D CA 1.278 55.349 54.000 0.117 0.000 0.841 185 D CB -0.430 40.469 40.800 0.164 0.000 0.953 185 D HN 0.602 nan 8.370 nan 0.000 0.478 186 Y N 1.977 122.360 120.300 0.138 0.000 2.224 186 Y HA -0.153 4.401 4.550 0.008 0.000 0.289 186 Y C 1.522 177.538 175.900 0.194 0.000 1.146 186 Y CA 1.487 59.717 58.100 0.218 0.000 1.182 186 Y CB -0.053 38.453 38.460 0.077 0.000 0.983 186 Y HN -0.014 nan 8.280 nan 0.000 0.524 187 E N -0.364 119.833 120.200 -0.004 0.000 2.502 187 E HA -0.055 4.300 4.350 0.008 0.000 0.194 187 E C 1.376 177.884 176.600 -0.154 0.000 1.062 187 E CA 0.247 56.581 56.400 -0.110 0.000 0.867 187 E CB 0.049 29.746 29.700 -0.006 0.000 0.888 187 E HN 0.489 nan 8.360 nan 0.000 0.510 188 K N 0.001 120.238 120.400 -0.271 0.000 2.367 188 K HA 0.084 4.409 4.320 0.008 0.000 0.194 188 K C 0.277 176.518 176.600 -0.598 0.000 1.027 188 K CA 0.320 56.341 56.287 -0.443 0.000 1.075 188 K CB 0.444 32.612 32.500 -0.554 0.000 0.845 188 K HN 0.100 nan 8.250 nan 0.000 0.529 189 H N -0.871 118.169 119.070 -0.051 0.000 2.731 189 H HA 0.214 4.775 4.556 0.008 0.000 0.368 189 H C 0.399 175.676 175.328 -0.085 0.000 1.168 189 H CA -0.571 55.407 56.048 -0.115 0.000 1.181 189 H CB 2.253 31.867 29.762 -0.247 0.000 1.743 189 H HN -0.238 nan 8.280 nan 0.000 0.547 190 K N 0.717 121.116 120.400 -0.001 0.000 2.266 190 K HA 0.163 4.488 4.320 0.008 0.000 0.209 190 K C -0.182 176.408 176.600 -0.017 0.000 1.065 190 K CA 0.453 56.744 56.287 0.006 0.000 0.946 190 K CB 0.256 32.752 32.500 -0.008 0.000 1.069 190 K HN 0.285 nan 8.250 nan 0.000 0.472 191 V N 2.946 122.775 119.914 -0.142 0.000 2.406 191 V HA 0.278 4.403 4.120 0.008 0.000 0.272 191 V C -0.998 174.878 176.094 -0.362 0.000 1.043 191 V CA -0.586 61.610 62.300 -0.173 0.000 0.915 191 V CB 0.523 32.272 31.823 -0.124 0.000 0.988 191 V HN 0.121 nan 8.190 nan 0.000 0.466 192 Y N 3.244 123.307 120.300 -0.395 0.000 2.334 192 Y HA 0.723 5.277 4.550 0.007 0.000 0.336 192 Y C 0.380 176.168 175.900 -0.187 0.000 0.960 192 Y CA -0.345 57.557 58.100 -0.331 0.000 1.164 192 Y CB 1.852 39.938 38.460 -0.624 0.000 1.155 192 Y HN 0.736 nan 8.280 nan 0.000 0.478 193 A N 1.987 124.867 122.820 0.099 0.000 2.435 193 A HA 0.698 5.023 4.320 0.008 0.000 0.304 193 A C -1.494 176.099 177.584 0.015 0.000 1.064 193 A CA -0.727 51.344 52.037 0.057 0.000 0.727 193 A CB 1.213 20.196 19.000 -0.028 0.000 1.284 193 A HN 0.806 nan 8.150 nan 0.000 0.415 194 c N 1.694 120.179 118.600 -0.191 0.000 2.316 194 c HA 0.683 5.258 4.570 0.008 0.000 0.324 194 c C -0.233 173.661 174.090 -0.326 0.000 1.226 194 c CA -0.329 55.678 56.329 -0.537 0.000 1.450 194 c CB -0.386 41.710 42.510 -0.690 0.000 2.123 194 c HN 0.910 nan 8.230 nan 0.000 0.454 195 E N 4.424 124.447 120.200 -0.295 0.000 2.156 195 E HA 0.622 4.977 4.350 0.008 0.000 0.279 195 E C -1.174 175.305 176.600 -0.202 0.000 0.965 195 E CA -0.342 55.940 56.400 -0.196 0.000 0.789 195 E CB 1.381 30.999 29.700 -0.136 0.000 1.098 195 E HN 0.641 nan 8.360 nan 0.000 0.397 196 V N 3.663 123.473 119.914 -0.173 0.000 2.513 196 V HA 0.422 4.547 4.120 0.008 0.000 0.299 196 V C -0.147 175.874 176.094 -0.122 0.000 1.035 196 V CA -0.620 61.580 62.300 -0.167 0.000 0.889 196 V CB 2.046 33.756 31.823 -0.187 0.000 0.988 196 V HN 0.735 nan 8.190 nan 0.000 0.440 197 T N 3.364 117.852 114.554 -0.111 0.000 2.861 197 T HA 0.681 5.036 4.350 0.008 0.000 0.287 197 T C -1.262 173.416 174.700 -0.037 0.000 1.003 197 T CA -0.455 61.602 62.100 -0.071 0.000 0.977 197 T CB 1.163 69.987 68.868 -0.073 0.000 0.996 197 T HN 0.916 nan 8.240 nan 0.000 0.448 198 H N 0.844 119.830 119.070 -0.139 0.000 3.094 198 H HA 0.306 4.867 4.556 0.007 0.000 0.346 198 H C 0.729 176.008 175.328 -0.081 0.000 1.238 198 H CA -0.522 55.439 56.048 -0.144 0.000 1.209 198 H CB 1.676 31.322 29.762 -0.194 0.000 1.911 198 H HN 0.487 nan 8.280 nan 0.000 0.540 199 Q N 2.699 122.132 119.800 -0.612 0.000 2.217 199 Q HA -0.064 4.281 4.340 0.008 0.000 0.209 199 Q C 1.401 177.322 176.000 -0.131 0.000 0.988 199 Q CA 2.407 58.004 55.803 -0.343 0.000 0.878 199 Q CB -0.451 28.061 28.738 -0.377 0.000 0.909 199 Q HN 0.791 nan 8.270 nan 0.000 0.424 200 G N -0.441 108.383 108.800 0.040 0.000 3.026 200 G HA2 0.251 4.216 3.960 0.008 0.000 0.208 200 G HA3 0.251 4.216 3.960 0.008 0.000 0.208 200 G C -0.262 174.716 174.900 0.130 0.000 1.169 200 G CA -0.233 44.986 45.100 0.198 0.000 0.788 200 G HN 0.260 nan 8.290 nan 0.000 0.533 201 L N 1.064 122.335 121.223 0.081 0.000 2.349 201 L HA 0.232 4.577 4.340 0.008 0.000 0.278 201 L C 1.338 178.210 176.870 0.003 0.000 0.996 201 L CA -0.659 54.201 54.840 0.033 0.000 0.825 201 L CB 2.164 44.235 42.059 0.020 0.000 1.243 201 L HN 0.125 nan 8.230 nan 0.000 0.412 202 S N 0.163 115.862 115.700 -0.002 0.000 2.507 202 S HA 0.002 4.477 4.470 0.008 0.000 0.235 202 S C 0.603 175.192 174.600 -0.018 0.000 0.988 202 S CA 0.348 58.542 58.200 -0.010 0.000 0.944 202 S CB -0.268 62.928 63.200 -0.007 0.000 0.762 202 S HN 0.706 nan 8.310 nan 0.000 0.526 203 S N -0.430 115.258 115.700 -0.021 0.000 2.552 203 S HA 0.604 5.079 4.470 0.008 0.000 0.272 203 S C -3.552 171.026 174.600 -0.037 0.000 1.150 203 S CA -1.600 56.583 58.200 -0.029 0.000 0.849 203 S CB 0.523 63.707 63.200 -0.027 0.000 1.113 203 S HN -0.016 nan 8.310 nan 0.000 0.458 204 P HA 0.206 nan 4.420 nan 0.000 0.263 204 P C -1.021 176.240 177.300 -0.065 0.000 1.175 204 P CA -0.236 62.828 63.100 -0.059 0.000 0.761 204 P CB 0.315 31.979 31.700 -0.061 0.000 0.794 205 V N 4.119 123.984 119.914 -0.082 0.000 2.398 205 V HA 0.317 4.442 4.120 0.008 0.000 0.286 205 V C 0.240 176.269 176.094 -0.108 0.000 1.026 205 V CA -0.035 62.210 62.300 -0.092 0.000 0.868 205 V CB 1.686 33.446 31.823 -0.104 0.000 0.982 205 V HN 0.523 nan 8.190 nan 0.000 0.443 206 T N 5.757 120.254 114.554 -0.096 0.000 2.807 206 T HA 0.524 4.879 4.350 0.008 0.000 0.279 206 T C -0.508 174.139 174.700 -0.089 0.000 0.993 206 T CA -0.821 61.221 62.100 -0.098 0.000 0.970 206 T CB 1.207 70.028 68.868 -0.077 0.000 0.950 206 T HN 0.382 nan 8.240 nan 0.000 0.441 207 K N 2.428 122.772 120.400 -0.093 0.000 2.324 207 K HA 0.775 5.099 4.320 0.008 0.000 0.253 207 K C -0.399 176.202 176.600 0.001 0.000 0.932 207 K CA -0.692 55.561 56.287 -0.057 0.000 0.799 207 K CB 2.089 34.538 32.500 -0.086 0.000 1.154 207 K HN 0.836 nan 8.250 nan 0.000 0.425 208 S N 1.000 116.733 115.700 0.054 0.000 2.656 208 S HA 0.833 5.308 4.470 0.008 0.000 0.273 208 S C -0.976 173.745 174.600 0.202 0.000 1.168 208 S CA -0.924 57.330 58.200 0.090 0.000 0.817 208 S CB 1.320 64.522 63.200 0.003 0.000 1.146 208 S HN 0.496 nan 8.310 nan 0.000 0.475 209 F N -0.941 119.096 119.950 0.144 0.000 2.686 209 F HA 0.723 5.254 4.527 0.007 0.000 0.311 209 F C -1.476 174.429 175.800 0.174 0.000 1.128 209 F CA -1.074 57.005 58.000 0.132 0.000 0.946 209 F CB 0.976 40.053 39.000 0.128 0.000 1.336 209 F HN 0.683 nan 8.300 nan 0.000 0.457 210 N N 1.220 120.107 118.700 0.312 0.000 2.372 210 N HA 0.350 5.095 4.740 0.008 0.000 0.291 210 N C -1.278 174.453 175.510 0.368 0.000 1.024 210 N CA -1.080 52.086 53.050 0.193 0.000 0.873 210 N CB 1.903 40.467 38.487 0.128 0.000 1.206 210 N HN 0.613 nan 8.380 nan 0.000 0.486 211 R N 1.557 122.229 120.500 0.288 0.000 2.522 211 R HA 0.086 4.431 4.340 0.008 0.000 0.284 211 R C 0.800 177.200 176.300 0.167 0.000 1.032 211 R CA 1.113 57.374 56.100 0.267 0.000 1.049 211 R CB -0.043 30.250 30.300 -0.012 0.000 0.956 211 R HN 0.892 nan 8.270 nan 0.000 0.422 212 G N 2.458 111.358 108.800 0.167 0.000 2.159 212 G HA2 -0.302 3.663 3.960 0.008 0.000 0.256 212 G HA3 -0.302 3.663 3.960 0.008 0.000 0.256 212 G C 0.035 174.994 174.900 0.098 0.000 0.977 212 G CA 0.446 45.610 45.100 0.107 0.000 0.652 212 G HN 0.673 nan 8.290 nan 0.000 0.531 213 E N 0.000 120.277 120.200 0.129 0.000 2.725 213 E HA 0.000 4.355 4.350 0.008 0.000 0.291 213 E CA 0.000 56.463 56.400 0.104 0.000 0.976 213 E CB 0.000 29.776 29.700 0.126 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440