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 3idg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 L N 0.850 122.032 121.223 -0.068 0.000 2.525 2 L HA 0.251 4.592 4.340 0.002 0.000 0.278 2 L C -0.204 176.673 176.870 0.011 0.000 1.218 2 L CA 0.292 55.106 54.840 -0.043 0.000 0.878 2 L CB 0.356 42.401 42.059 -0.023 0.000 1.127 2 L HN 0.598 nan 8.230 nan 0.000 0.492 3 Q N 6.517 126.331 119.800 0.024 0.000 2.312 3 Q HA 0.464 4.806 4.340 0.002 0.000 0.263 3 Q C -1.132 174.900 176.000 0.053 0.000 0.995 3 Q CA -0.586 55.241 55.803 0.040 0.000 0.853 3 Q CB 2.622 31.382 28.738 0.036 0.000 1.300 3 Q HN 0.657 nan 8.270 nan 0.000 0.448 4 L N 2.198 123.455 121.223 0.056 0.000 2.342 4 L HA 0.400 4.741 4.340 0.002 0.000 0.276 4 L C -0.612 176.305 176.870 0.077 0.000 0.997 4 L CA -0.377 54.496 54.840 0.055 0.000 0.838 4 L CB 1.925 43.994 42.059 0.017 0.000 1.224 4 L HN 0.510 nan 8.230 nan 0.000 0.416 5 T N 2.614 117.220 114.554 0.087 0.000 2.756 5 T HA 0.360 4.711 4.350 0.002 0.000 0.290 5 T C -0.204 174.567 174.700 0.119 0.000 0.985 5 T CA -0.484 61.674 62.100 0.096 0.000 0.955 5 T CB 1.461 70.379 68.868 0.083 0.000 0.930 5 T HN 0.463 nan 8.240 nan 0.000 0.451 6 Q N 1.627 121.506 119.800 0.132 0.000 2.230 6 Q HA 0.646 4.987 4.340 0.002 0.000 0.248 6 Q C -0.526 175.558 176.000 0.140 0.000 0.915 6 Q CA -0.559 55.346 55.803 0.170 0.000 0.900 6 Q CB 1.277 30.131 28.738 0.194 0.000 1.229 6 Q HN 0.568 nan 8.270 nan 0.000 0.439 7 S N 2.289 118.078 115.700 0.148 0.000 2.548 7 S HA 0.545 5.016 4.470 0.002 0.000 0.276 7 S C -2.551 172.104 174.600 0.092 0.000 1.129 7 S CA -1.036 57.225 58.200 0.102 0.000 0.931 7 S CB 1.917 65.168 63.200 0.085 0.000 1.068 7 S HN 0.466 nan 8.310 nan 0.000 0.480 8 P HA 0.293 nan 4.420 nan 0.000 0.280 8 P C 0.560 177.898 177.300 0.063 0.000 1.272 8 P CA -0.590 62.544 63.100 0.055 0.000 0.819 8 P CB 0.901 32.625 31.700 0.040 0.000 1.122 9 S N -0.939 114.791 115.700 0.051 0.000 2.406 9 S HA 0.003 4.474 4.470 0.002 0.000 0.228 9 S C 1.043 175.668 174.600 0.041 0.000 1.020 9 S CA 0.599 58.828 58.200 0.048 0.000 0.965 9 S CB -0.463 62.759 63.200 0.037 0.000 0.798 9 S HN 0.581 nan 8.310 nan 0.000 0.488 10 S N -0.333 115.388 115.700 0.035 0.000 2.569 10 S HA 0.757 5.228 4.470 0.002 0.000 0.280 10 S C -1.470 173.162 174.600 0.052 0.000 1.111 10 S CA -0.893 57.330 58.200 0.039 0.000 0.887 10 S CB 1.690 64.890 63.200 0.001 0.000 1.095 10 S HN 0.549 nan 8.310 nan 0.000 0.476 11 L N 3.061 124.335 121.223 0.085 0.000 2.526 11 L HA 0.680 5.021 4.340 0.002 0.000 0.263 11 L C -0.925 176.038 176.870 0.154 0.000 0.943 11 L CA -0.287 54.610 54.840 0.094 0.000 0.859 11 L CB 2.104 44.205 42.059 0.070 0.000 1.313 11 L HN 0.812 nan 8.230 nan 0.000 0.406 12 S N 3.281 119.084 115.700 0.171 0.000 2.549 12 S HA 1.008 5.479 4.470 0.002 0.000 0.297 12 S C -0.360 174.369 174.600 0.215 0.000 1.115 12 S CA -0.073 58.280 58.200 0.256 0.000 1.059 12 S CB 2.062 65.473 63.200 0.352 0.000 1.046 12 S HN 1.077 nan 8.310 nan 0.000 0.506 13 A N 1.472 124.458 122.820 0.277 0.000 2.564 13 A HA 0.844 5.166 4.320 0.002 0.000 0.291 13 A C -0.759 177.019 177.584 0.323 0.000 1.102 13 A CA -0.896 51.279 52.037 0.231 0.000 0.660 13 A CB 0.953 20.046 19.000 0.155 0.000 1.283 13 A HN 0.880 nan 8.150 nan 0.000 0.430 14 S N -0.804 115.031 115.700 0.225 0.000 2.599 14 S HA 0.628 5.099 4.470 0.002 0.000 0.294 14 S C -0.309 174.417 174.600 0.211 0.000 1.094 14 S CA -0.646 57.709 58.200 0.259 0.000 0.931 14 S CB 1.648 64.916 63.200 0.114 0.000 1.093 14 S HN 0.979 nan 8.310 nan 0.000 0.488 15 V N 2.035 122.097 119.914 0.247 0.000 2.644 15 V HA 0.336 4.458 4.120 0.002 0.000 0.305 15 V C 1.525 177.636 176.094 0.029 0.000 1.053 15 V CA 1.843 64.209 62.300 0.111 0.000 1.186 15 V CB -0.119 31.785 31.823 0.135 0.000 0.895 15 V HN 1.360 nan 8.190 nan 0.000 0.490 16 G N 3.560 112.342 108.800 -0.030 0.000 2.234 16 G HA2 -0.191 3.770 3.960 0.002 0.000 0.235 16 G HA3 -0.191 3.770 3.960 0.002 0.000 0.235 16 G C -0.024 174.844 174.900 -0.053 0.000 0.997 16 G CA 0.089 45.165 45.100 -0.041 0.000 0.623 16 G HN 0.686 nan 8.290 nan 0.000 0.514 17 D N -0.021 120.350 120.400 -0.048 0.000 2.371 17 D HA 0.493 5.134 4.640 0.002 0.000 0.242 17 D C 0.803 177.044 176.300 -0.098 0.000 1.218 17 D CA -0.072 53.896 54.000 -0.054 0.000 0.945 17 D CB 0.549 41.331 40.800 -0.029 0.000 1.137 17 D HN 0.472 nan 8.370 nan 0.000 0.464 18 R N 0.890 121.336 120.500 -0.090 0.000 2.295 18 R HA 0.536 4.877 4.340 0.002 0.000 0.324 18 R C -0.632 175.600 176.300 -0.115 0.000 0.968 18 R CA -0.540 55.490 56.100 -0.116 0.000 0.837 18 R CB 0.295 30.538 30.300 -0.095 0.000 1.133 18 R HN 0.568 nan 8.270 nan 0.000 0.450 19 I N 0.284 120.761 120.570 -0.156 0.000 2.892 19 I HA 0.684 4.856 4.170 0.002 0.000 0.306 19 I C -0.951 175.059 176.117 -0.177 0.000 1.078 19 I CA -0.842 60.369 61.300 -0.147 0.000 1.032 19 I CB 2.665 40.568 38.000 -0.162 0.000 1.229 19 I HN 0.662 nan 8.210 nan 0.000 0.435 20 T N 2.108 116.572 114.554 -0.150 0.000 2.971 20 T HA 0.688 5.039 4.350 0.002 0.000 0.304 20 T C -0.820 173.792 174.700 -0.147 0.000 1.038 20 T CA -0.553 61.445 62.100 -0.170 0.000 1.007 20 T CB 1.488 70.285 68.868 -0.118 0.000 1.055 20 T HN 0.593 nan 8.240 nan 0.000 0.451 21 I N 2.804 123.248 120.570 -0.210 0.000 2.493 21 I HA 0.604 4.775 4.170 0.002 0.000 0.298 21 I C 0.473 176.583 176.117 -0.011 0.000 0.998 21 I CA -0.813 60.418 61.300 -0.115 0.000 1.137 21 I CB 2.336 40.223 38.000 -0.188 0.000 1.310 21 I HN 0.932 nan 8.210 nan 0.000 0.445 22 T N 3.715 118.366 114.554 0.163 0.000 2.908 22 T HA 0.572 4.923 4.350 0.002 0.000 0.290 22 T C -1.167 173.783 174.700 0.416 0.000 1.034 22 T CA -0.584 61.689 62.100 0.288 0.000 1.010 22 T CB 1.781 70.747 68.868 0.164 0.000 1.068 22 T HN 0.758 nan 8.240 nan 0.000 0.481 23 c N 4.894 123.772 118.600 0.464 0.000 2.481 23 c HA 0.814 5.385 4.570 0.002 0.000 0.324 23 c C -0.610 173.660 174.090 0.300 0.000 1.170 23 c CA -0.700 55.816 56.329 0.310 0.000 1.361 23 c CB 0.815 43.394 42.510 0.114 0.000 1.977 23 c HN 1.126 nan 8.230 nan 0.000 0.459 24 R N 4.597 125.221 120.500 0.206 0.000 2.494 24 R HA 0.773 5.114 4.340 0.002 0.000 0.305 24 R C -0.756 175.639 176.300 0.157 0.000 0.959 24 R CA -0.037 56.177 56.100 0.190 0.000 0.864 24 R CB 1.792 32.169 30.300 0.128 0.000 1.159 24 R HN 0.945 nan 8.270 nan 0.000 0.446 25 A N 2.105 125.035 122.820 0.184 0.000 2.312 25 A HA 0.327 4.648 4.320 0.002 0.000 0.328 25 A C 0.975 178.628 177.584 0.115 0.000 1.158 25 A CA -0.300 51.824 52.037 0.144 0.000 0.821 25 A CB 1.214 20.324 19.000 0.184 0.000 1.170 25 A HN 0.917 nan 8.150 nan 0.000 0.490 26 S N 1.046 116.798 115.700 0.086 0.000 2.447 26 S HA -0.017 4.454 4.470 0.002 0.000 0.233 26 S C 0.573 175.211 174.600 0.063 0.000 1.006 26 S CA 0.994 59.230 58.200 0.059 0.000 0.957 26 S CB -0.253 62.966 63.200 0.031 0.000 0.773 26 S HN 0.743 nan 8.310 nan 0.000 0.507 27 Q N -0.349 119.512 119.800 0.102 0.000 2.456 27 Q HA 0.614 4.956 4.340 0.002 0.000 0.283 27 Q C -0.375 175.767 176.000 0.235 0.000 1.084 27 Q CA -0.711 55.176 55.803 0.140 0.000 0.801 27 Q CB 1.766 30.563 28.738 0.098 0.000 1.434 27 Q HN 0.324 nan 8.270 nan 0.000 0.419 28 G N -0.037 108.895 108.800 0.220 0.000 2.380 28 G HA2 0.300 4.262 3.960 0.002 0.000 0.242 28 G HA3 0.300 4.262 3.960 0.002 0.000 0.242 28 G C 0.489 175.483 174.900 0.157 0.000 1.298 28 G CA -0.257 44.941 45.100 0.164 0.000 0.878 28 G HN 0.493 nan 8.290 nan 0.000 0.542 29 V N 0.468 120.418 119.914 0.060 0.000 3.085 29 V HA 0.320 4.441 4.120 0.002 0.000 0.345 29 V C 1.218 177.090 176.094 -0.369 0.000 1.397 29 V CA 0.642 62.847 62.300 -0.158 0.000 1.165 29 V CB -1.536 30.282 31.823 -0.008 0.000 1.153 29 V HN 1.519 nan 8.190 nan 0.000 0.495 30 T N -0.515 113.857 114.554 -0.303 0.000 14.090 30 T HA -0.385 3.966 4.350 0.002 0.000 0.418 30 T C 1.111 175.802 174.700 -0.014 0.000 1.441 30 T CA 2.278 64.242 62.100 -0.226 0.000 2.331 30 T CB -2.275 66.353 68.868 -0.400 0.000 2.757 30 T HN 1.907 nan 8.240 nan 0.000 0.287 31 S N 1.031 116.710 115.700 -0.035 0.000 2.572 31 S HA 0.625 5.097 4.470 0.002 0.000 0.228 31 S C 0.937 175.522 174.600 -0.025 0.000 0.963 31 S CA 0.318 58.557 58.200 0.065 0.000 0.939 31 S CB 0.099 63.316 63.200 0.029 0.000 0.804 31 S HN 1.567 nan 8.310 nan 0.000 0.480 32 A N 1.809 124.558 122.820 -0.117 0.000 2.990 32 A HA 0.667 4.988 4.320 0.002 0.000 0.282 32 A C -0.352 177.057 177.584 -0.291 0.000 1.688 32 A CA -0.370 51.567 52.037 -0.167 0.000 1.391 32 A CB -0.724 18.188 19.000 -0.146 0.000 1.112 32 A HN 0.705 nan 8.150 nan 0.000 0.588 33 L N 1.233 122.258 121.223 -0.330 0.000 2.455 33 L HA 0.802 5.143 4.340 0.002 0.000 0.264 33 L C -0.446 176.180 176.870 -0.408 0.000 0.968 33 L CA -0.217 54.304 54.840 -0.531 0.000 0.827 33 L CB 2.059 43.473 42.059 -1.074 0.000 1.317 33 L HN 0.468 nan 8.230 nan 0.000 0.407 34 A N 3.112 125.660 122.820 -0.452 0.000 2.401 34 A HA 0.809 5.130 4.320 0.002 0.000 0.310 34 A C -2.158 175.101 177.584 -0.542 0.000 1.075 34 A CA -0.423 51.380 52.037 -0.389 0.000 0.746 34 A CB 0.949 19.751 19.000 -0.330 0.000 1.277 34 A HN 0.703 nan 8.150 nan 0.000 0.425 35 W N 0.134 121.231 121.300 -0.339 0.000 2.606 35 W HA 0.693 5.354 4.660 0.002 0.000 0.332 35 W C -1.072 175.207 176.519 -0.400 0.000 1.052 35 W CA 0.107 57.339 57.345 -0.188 0.000 1.223 35 W CB 1.523 30.965 29.460 -0.030 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.845 121.394 120.300 0.414 0.000 2.545 36 Y HA 0.556 5.108 4.550 0.002 0.000 0.348 36 Y C -0.174 175.822 175.900 0.161 0.000 1.002 36 Y CA -1.703 56.540 58.100 0.239 0.000 1.039 36 Y CB 2.068 40.662 38.460 0.223 0.000 1.271 36 Y HN 0.285 nan 8.280 nan 0.000 0.467 37 R N 2.079 122.649 120.500 0.116 0.000 2.494 37 R HA 0.493 4.834 4.340 0.002 0.000 0.305 37 R C -1.538 174.696 176.300 -0.111 0.000 0.959 37 R CA -0.654 55.273 56.100 -0.289 0.000 0.864 37 R CB 1.635 31.748 30.300 -0.311 0.000 1.159 37 R HN 0.884 nan 8.270 nan 0.000 0.446 38 Q N 4.181 123.890 119.800 -0.152 0.000 2.310 38 Q HA 0.308 4.650 4.340 0.002 0.000 0.270 38 Q C -1.290 174.689 176.000 -0.034 0.000 1.025 38 Q CA -0.787 55.006 55.803 -0.017 0.000 0.772 38 Q CB 1.649 30.448 28.738 0.102 0.000 1.253 38 Q HN 0.542 nan 8.270 nan 0.000 0.450 39 K N 3.853 124.250 120.400 -0.004 0.000 2.098 39 K HA 0.449 4.770 4.320 0.002 0.000 0.261 39 K C -2.464 174.159 176.600 0.038 0.000 0.987 39 K CA -1.859 54.443 56.287 0.025 0.000 0.916 39 K CB 0.694 33.218 32.500 0.039 0.000 1.039 39 K HN 0.430 nan 8.250 nan 0.000 0.455 40 P HA -0.101 nan 4.420 nan 0.000 0.265 40 P C 0.576 177.898 177.300 0.037 0.000 1.187 40 P CA 1.026 64.156 63.100 0.051 0.000 0.766 40 P CB 0.378 32.115 31.700 0.062 0.000 0.820 41 G N 1.242 110.059 108.800 0.029 0.000 2.189 41 G HA2 -0.249 3.712 3.960 0.002 0.000 0.267 41 G HA3 -0.249 3.712 3.960 0.002 0.000 0.267 41 G C 0.429 175.336 174.900 0.011 0.000 0.975 41 G CA 0.409 45.520 45.100 0.018 0.000 0.644 41 G HN 0.616 nan 8.290 nan 0.000 0.537 42 S N 0.918 116.625 115.700 0.012 0.000 2.677 42 S HA 0.783 5.255 4.470 0.002 0.000 0.304 42 S C -2.287 172.308 174.600 -0.008 0.000 1.108 42 S CA -0.810 57.393 58.200 0.005 0.000 0.944 42 S CB 2.727 65.935 63.200 0.014 0.000 1.127 42 S HN 0.279 nan 8.310 nan 0.000 0.511 43 P HA 0.390 nan 4.420 nan 0.000 0.276 43 P C -2.864 174.420 177.300 -0.028 0.000 1.252 43 P CA -1.591 61.486 63.100 -0.040 0.000 0.802 43 P CB -0.821 30.858 31.700 -0.035 0.000 1.035 44 P HA 0.163 nan 4.420 nan 0.000 0.269 44 P C -0.532 176.817 177.300 0.081 0.000 1.215 44 P CA 0.169 63.262 63.100 -0.012 0.000 0.780 44 P CB 0.374 31.960 31.700 -0.190 0.000 0.898 45 Q N 1.920 121.820 119.800 0.165 0.000 2.340 45 Q HA 0.412 4.753 4.340 0.002 0.000 0.268 45 Q C -1.210 174.943 176.000 0.255 0.000 1.031 45 Q CA -1.107 54.795 55.803 0.165 0.000 0.804 45 Q CB 1.126 29.902 28.738 0.063 0.000 1.286 45 Q HN 0.251 nan 8.270 nan 0.000 0.448 46 L N 5.079 126.449 121.223 0.245 0.000 2.513 46 L HA 0.068 4.409 4.340 0.002 0.000 0.272 46 L C -0.485 176.356 176.870 -0.048 0.000 1.187 46 L CA 0.939 55.808 54.840 0.048 0.000 0.895 46 L CB 0.325 42.423 42.059 0.065 0.000 1.147 46 L HN 0.939 nan 8.230 nan 0.000 0.483 47 L N 5.177 126.325 121.223 -0.125 0.000 2.435 47 L HA 0.317 4.658 4.340 0.002 0.000 0.195 47 L C -0.063 176.784 176.870 -0.038 0.000 1.072 47 L CA -0.040 54.706 54.840 -0.158 0.000 0.833 47 L CB 0.107 41.998 42.059 -0.281 0.000 1.081 47 L HN 0.423 nan 8.230 nan 0.000 0.485 48 I N 0.133 120.708 120.570 0.008 0.000 2.533 48 I HA 0.269 4.440 4.170 0.002 0.000 0.290 48 I C -1.028 175.119 176.117 0.050 0.000 1.056 48 I CA -0.667 60.664 61.300 0.053 0.000 1.057 48 I CB 1.645 39.750 38.000 0.176 0.000 1.240 48 I HN 0.040 nan 8.210 nan 0.000 0.423 49 Y N 2.028 122.306 120.300 -0.037 0.000 2.549 49 Y HA 0.619 5.170 4.550 0.002 0.000 0.339 49 Y C 0.328 176.206 175.900 -0.037 0.000 1.053 49 Y CA -1.285 56.770 58.100 -0.074 0.000 1.105 49 Y CB 0.911 39.331 38.460 -0.067 0.000 1.258 49 Y HN 0.674 nan 8.280 nan 0.000 0.478 50 D N 1.738 122.176 120.400 0.063 0.000 2.689 50 D HA -0.264 4.377 4.640 0.002 0.000 0.237 50 D C 1.018 177.293 176.300 -0.042 0.000 1.148 50 D CA 1.622 55.621 54.000 -0.003 0.000 0.656 50 D CB -1.121 39.703 40.800 0.040 0.000 1.050 50 D HN 1.636 nan 8.370 nan 0.000 0.426 51 A N -0.884 121.932 122.820 -0.005 0.000 3.310 51 A HA -0.378 3.943 4.320 0.002 0.000 0.240 51 A C 1.796 179.468 177.584 0.147 0.000 0.530 51 A CA 3.346 55.471 52.037 0.147 0.000 1.129 51 A CB -2.051 17.125 19.000 0.294 0.000 1.333 51 A HN 1.633 nan 8.150 nan 0.000 0.674 52 S N -2.403 113.295 115.700 -0.002 0.000 2.820 52 S HA 0.491 4.962 4.470 0.002 0.000 0.265 52 S C 0.247 174.757 174.600 -0.151 0.000 1.043 52 S CA 0.954 59.136 58.200 -0.029 0.000 1.245 52 S CB -0.006 63.187 63.200 -0.012 0.000 1.187 52 S HN 1.052 nan 8.310 nan 0.000 0.673 53 S N 2.541 118.020 115.700 -0.367 0.000 2.548 53 S HA 0.405 4.876 4.470 0.002 0.000 0.277 53 S C -0.260 174.077 174.600 -0.438 0.000 1.315 53 S CA -0.562 57.302 58.200 -0.561 0.000 1.050 53 S CB 0.816 63.290 63.200 -1.210 0.000 0.918 53 S HN 0.545 nan 8.310 nan 0.000 0.497 54 L N 3.097 124.215 121.223 -0.176 0.000 2.313 54 L HA 0.267 4.609 4.340 0.002 0.000 0.282 54 L C 0.484 177.415 176.870 0.102 0.000 1.092 54 L CA -0.404 54.423 54.840 -0.021 0.000 0.831 54 L CB 0.830 42.903 42.059 0.023 0.000 1.159 54 L HN 0.675 nan 8.230 nan 0.000 0.442 55 E N 3.422 123.726 120.200 0.173 0.000 2.392 55 E HA -0.021 4.330 4.350 0.002 0.000 0.264 55 E C -0.196 176.492 176.600 0.147 0.000 1.024 55 E CA 0.055 56.610 56.400 0.259 0.000 0.903 55 E CB 0.993 30.800 29.700 0.179 0.000 0.963 55 E HN 0.521 nan 8.360 nan 0.000 0.432 56 S N 3.238 119.015 115.700 0.130 0.000 2.544 56 S HA 0.347 4.818 4.470 0.002 0.000 0.290 56 S C 1.038 175.675 174.600 0.063 0.000 1.276 56 S CA 0.814 59.064 58.200 0.083 0.000 1.075 56 S CB -0.496 62.740 63.200 0.060 0.000 0.849 56 S HN 1.108 nan 8.310 nan 0.000 0.494 57 G N 2.946 111.782 108.800 0.061 0.000 2.175 57 G HA2 -0.217 3.744 3.960 0.002 0.000 0.244 57 G HA3 -0.217 3.744 3.960 0.002 0.000 0.244 57 G C 0.069 175.008 174.900 0.066 0.000 0.982 57 G CA 0.040 45.174 45.100 0.056 0.000 0.641 57 G HN 1.012 nan 8.290 nan 0.000 0.527 58 V N 3.391 123.349 119.914 0.075 0.000 2.465 58 V HA 0.475 4.596 4.120 0.002 0.000 0.279 58 V C -1.188 174.997 176.094 0.152 0.000 1.045 58 V CA -1.367 60.987 62.300 0.090 0.000 0.938 58 V CB 1.395 33.241 31.823 0.039 0.000 0.986 58 V HN 0.230 nan 8.190 nan 0.000 0.467 59 P HA 0.049 nan 4.420 nan 0.000 0.266 59 P C 0.849 178.269 177.300 0.201 0.000 1.195 59 P CA 0.057 63.277 63.100 0.199 0.000 0.768 59 P CB 0.631 32.447 31.700 0.193 0.000 0.838 60 S N 3.124 118.877 115.700 0.089 0.000 2.469 60 S HA -0.197 4.274 4.470 0.002 0.000 0.238 60 S C 1.504 176.101 174.600 -0.005 0.000 0.998 60 S CA 0.522 58.752 58.200 0.051 0.000 0.957 60 S CB -0.750 62.462 63.200 0.020 0.000 0.764 60 S HN 0.600 nan 8.310 nan 0.000 0.514 61 R N -0.115 120.332 120.500 -0.087 0.000 2.293 61 R HA 0.117 4.458 4.340 0.002 0.000 0.219 61 R C -0.357 175.755 176.300 -0.313 0.000 1.091 61 R CA 0.402 56.361 56.100 -0.234 0.000 1.004 61 R CB -0.671 29.408 30.300 -0.368 0.000 0.865 61 R HN 0.427 nan 8.270 nan 0.000 0.469 62 F N 1.039 120.955 119.950 -0.056 0.000 2.404 62 F HA 0.331 4.859 4.527 0.002 0.000 0.345 62 F C 0.443 176.190 175.800 -0.087 0.000 1.110 62 F CA -0.427 57.525 58.000 -0.080 0.000 1.130 62 F CB 1.809 40.785 39.000 -0.040 0.000 1.129 62 F HN -0.084 nan 8.300 nan 0.000 0.500 63 S N 1.977 117.709 115.700 0.053 0.000 2.540 63 S HA 0.834 5.305 4.470 0.002 0.000 0.275 63 S C -0.675 173.886 174.600 -0.066 0.000 1.123 63 S CA -0.533 57.661 58.200 -0.010 0.000 0.907 63 S CB 1.521 64.695 63.200 -0.045 0.000 1.081 63 S HN 0.924 nan 8.310 nan 0.000 0.476 64 G N 1.593 110.377 108.800 -0.026 0.000 2.542 64 G HA2 0.676 4.637 3.960 0.002 0.000 0.311 64 G HA3 0.676 4.637 3.960 0.002 0.000 0.311 64 G C -0.707 174.232 174.900 0.065 0.000 1.298 64 G CA -0.342 44.762 45.100 0.008 0.000 0.973 64 G HN 1.210 nan 8.290 nan 0.000 0.487 65 S N 0.092 115.853 115.700 0.103 0.000 2.685 65 S HA 0.961 5.432 4.470 0.002 0.000 0.282 65 S C 0.076 174.737 174.600 0.102 0.000 1.159 65 S CA 0.123 58.368 58.200 0.076 0.000 0.833 65 S CB 1.726 64.932 63.200 0.009 0.000 1.151 65 S HN 2.658 nan 8.310 nan 0.000 0.485 66 G N 0.044 108.832 108.800 -0.020 0.000 2.612 66 G HA2 0.429 4.391 3.960 0.002 0.000 0.686 66 G HA3 0.429 4.391 3.960 0.002 0.000 0.686 66 G C -0.431 174.268 174.900 -0.334 0.000 1.274 66 G CA 0.061 45.024 45.100 -0.228 0.000 0.849 66 G HN 2.413 nan 8.290 nan 0.000 0.595 67 S N -0.816 114.512 115.700 -0.620 0.000 2.611 67 S HA 0.995 5.466 4.470 0.002 0.000 0.268 67 S C 1.132 175.463 174.600 -0.448 0.000 1.156 67 S CA 0.718 58.679 58.200 -0.399 0.000 0.817 67 S CB 1.295 64.424 63.200 -0.118 0.000 1.122 67 S HN 3.179 nan 8.310 nan 0.000 0.466 68 G N 1.389 110.125 108.800 -0.108 0.000 2.720 68 G HA2 -0.309 3.652 3.960 0.002 0.000 0.293 68 G HA3 -0.309 3.652 3.960 0.002 0.000 0.293 68 G C 0.829 175.760 174.900 0.053 0.000 1.256 68 G CA 1.392 46.461 45.100 -0.053 0.000 0.974 68 G HN 2.277 nan 8.290 nan 0.000 0.551 69 T N -1.576 112.950 114.554 -0.046 0.000 3.040 69 T HA 0.566 4.917 4.350 0.002 0.000 0.266 69 T C 0.350 175.076 174.700 0.043 0.000 1.005 69 T CA 1.236 63.389 62.100 0.089 0.000 0.906 69 T CB 1.080 69.985 68.868 0.062 0.000 1.082 69 T HN 0.776 nan 8.240 nan 0.000 0.531 70 E N 0.226 120.253 120.200 -0.289 0.000 2.241 70 E HA 0.591 4.942 4.350 0.002 0.000 0.263 70 E C -1.788 174.509 176.600 -0.505 0.000 0.882 70 E CA -0.876 55.408 56.400 -0.192 0.000 0.769 70 E CB 1.186 30.825 29.700 -0.102 0.000 1.185 70 E HN 0.235 nan 8.360 nan 0.000 0.415 71 F N 1.204 121.235 119.950 0.135 0.000 2.588 71 F HA 0.595 5.123 4.527 0.002 0.000 0.314 71 F C 0.036 176.042 175.800 0.342 0.000 1.069 71 F CA -0.684 57.453 58.000 0.228 0.000 0.931 71 F CB 2.408 41.561 39.000 0.254 0.000 1.260 71 F HN 0.318 nan 8.300 nan 0.000 0.465 72 T N 0.135 114.961 114.554 0.453 0.000 2.933 72 T HA 0.721 5.072 4.350 0.002 0.000 0.305 72 T C -1.767 172.853 174.700 -0.134 0.000 1.092 72 T CA -0.717 61.487 62.100 0.175 0.000 1.008 72 T CB 1.782 70.671 68.868 0.035 0.000 1.102 72 T HN 0.642 nan 8.240 nan 0.000 0.469 73 L N 2.528 123.368 121.223 -0.639 0.000 2.333 73 L HA 0.830 5.172 4.340 0.002 0.000 0.280 73 L C -0.129 176.456 176.870 -0.475 0.000 1.004 73 L CA 0.052 54.355 54.840 -0.895 0.000 0.820 73 L CB 1.997 43.039 42.059 -1.696 0.000 1.247 73 L HN 1.135 nan 8.230 nan 0.000 0.416 74 T N 4.842 119.214 114.554 -0.303 0.000 2.876 74 T HA 0.663 5.014 4.350 0.002 0.000 0.289 74 T C -0.612 173.949 174.700 -0.232 0.000 1.014 74 T CA -0.560 61.395 62.100 -0.243 0.000 0.986 74 T CB 0.829 69.593 68.868 -0.173 0.000 1.021 74 T HN 0.495 nan 8.240 nan 0.000 0.458 75 I N 4.503 124.902 120.570 -0.286 0.000 2.362 75 I HA 0.240 4.411 4.170 0.002 0.000 0.289 75 I C 1.570 177.505 176.117 -0.303 0.000 0.994 75 I CA -0.793 60.269 61.300 -0.398 0.000 1.158 75 I CB 2.115 39.827 38.000 -0.479 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 2.854 118.388 115.700 -0.276 0.000 2.377 76 S HA -0.007 4.464 4.470 0.002 0.000 0.223 76 S C 0.881 175.374 174.600 -0.178 0.000 1.030 76 S CA 0.615 58.701 58.200 -0.191 0.000 0.970 76 S CB -0.009 63.100 63.200 -0.151 0.000 0.830 76 S HN 0.634 nan 8.310 nan 0.000 0.473 77 T N 2.736 117.164 114.554 -0.210 0.000 3.068 77 T HA 0.458 4.809 4.350 0.002 0.000 0.364 77 T C -0.820 173.752 174.700 -0.213 0.000 1.161 77 T CA -0.548 61.450 62.100 -0.170 0.000 1.155 77 T CB 0.977 69.769 68.868 -0.126 0.000 1.060 77 T HN 0.232 nan 8.240 nan 0.000 0.513 78 L N 4.421 125.511 121.223 -0.220 0.000 2.601 78 L HA 0.158 4.499 4.340 0.002 0.000 0.277 78 L C 0.604 177.341 176.870 -0.222 0.000 1.219 78 L CA 0.935 55.610 54.840 -0.274 0.000 0.915 78 L CB 0.126 42.000 42.059 -0.308 0.000 1.160 78 L HN 0.403 nan 8.230 nan 0.000 0.494 79 R N 6.106 126.474 120.500 -0.220 0.000 2.758 79 R HA 0.384 4.725 4.340 0.002 0.000 0.265 79 R C -1.705 174.530 176.300 -0.109 0.000 1.016 79 R CA -1.776 54.257 56.100 -0.111 0.000 1.040 79 R CB 0.561 30.824 30.300 -0.062 0.000 1.152 79 R HN 0.385 nan 8.270 nan 0.000 0.503 80 P HA -0.201 nan 4.420 nan 0.000 0.216 80 P C 0.731 178.157 177.300 0.211 0.000 1.150 80 P CA 1.444 64.684 63.100 0.233 0.000 0.843 80 P CB 0.165 31.990 31.700 0.208 0.000 0.787 81 E N -0.266 120.004 120.200 0.117 0.000 2.472 81 E HA -0.150 4.201 4.350 0.002 0.000 0.200 81 E C 0.548 177.227 176.600 0.132 0.000 1.046 81 E CA 0.847 57.325 56.400 0.130 0.000 0.871 81 E CB -0.914 28.855 29.700 0.115 0.000 0.806 81 E HN 0.295 nan 8.360 nan 0.000 0.533 82 D N 0.246 120.666 120.400 0.033 0.000 2.340 82 D HA 0.044 4.685 4.640 0.002 0.000 0.220 82 D C -0.416 175.920 176.300 0.059 0.000 1.039 82 D CA 0.057 54.110 54.000 0.088 0.000 0.866 82 D CB -0.262 40.509 40.800 -0.049 0.000 0.913 82 D HN 0.081 nan 8.370 nan 0.000 0.523 83 F N 1.417 121.481 119.950 0.190 0.000 2.466 83 F HA 0.443 4.972 4.527 0.002 0.000 0.363 83 F C 0.907 176.804 175.800 0.162 0.000 1.109 83 F CA -0.389 57.715 58.000 0.173 0.000 1.161 83 F CB 0.358 39.428 39.000 0.116 0.000 1.117 83 F HN -0.140 nan 8.300 nan 0.000 0.539 84 A N 1.829 124.847 122.820 0.328 0.000 2.428 84 A HA 0.706 5.027 4.320 0.002 0.000 0.304 84 A C -1.026 176.620 177.584 0.104 0.000 1.085 84 A CA -0.870 51.252 52.037 0.141 0.000 0.605 84 A CB 0.575 19.559 19.000 -0.027 0.000 1.393 84 A HN 0.293 nan 8.150 nan 0.000 0.541 85 T N 0.842 115.346 114.554 -0.082 0.000 2.797 85 T HA 0.649 5.000 4.350 0.002 0.000 0.279 85 T C -1.468 173.012 174.700 -0.368 0.000 0.991 85 T CA 0.211 62.243 62.100 -0.114 0.000 0.979 85 T CB 0.464 69.260 68.868 -0.119 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 1.580 121.824 120.300 -0.093 0.000 2.387 86 Y HA 0.593 5.144 4.550 0.002 0.000 0.336 86 Y C -0.486 175.388 175.900 -0.044 0.000 1.067 86 Y CA -0.970 57.164 58.100 0.057 0.000 1.114 86 Y CB 1.237 39.789 38.460 0.153 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.988 121.565 120.300 0.462 0.000 2.499 87 Y HA 0.569 5.120 4.550 0.002 0.000 0.347 87 Y C -0.170 175.958 175.900 0.381 0.000 0.987 87 Y CA -1.323 57.019 58.100 0.404 0.000 1.044 87 Y CB 1.574 40.225 38.460 0.319 0.000 1.245 87 Y HN 0.738 nan 8.280 nan 0.000 0.461 88 c N 0.988 119.714 118.600 0.211 0.000 2.399 88 c HA 0.823 5.394 4.570 0.002 0.000 0.348 88 c C -0.667 173.355 174.090 -0.114 0.000 1.183 88 c CA -0.757 55.335 56.329 -0.395 0.000 2.023 88 c CB 1.312 43.182 42.510 -1.067 0.000 2.361 88 c HN 0.893 nan 8.230 nan 0.000 0.521 89 Q N 1.210 120.837 119.800 -0.288 0.000 2.305 89 Q HA 0.336 4.677 4.340 0.002 0.000 0.271 89 Q C -1.411 174.318 176.000 -0.452 0.000 1.046 89 Q CA -0.152 55.399 55.803 -0.419 0.000 0.798 89 Q CB 1.952 30.384 28.738 -0.509 0.000 1.286 89 Q HN 0.905 nan 8.270 nan 0.000 0.435 90 Q N 4.056 123.609 119.800 -0.413 0.000 2.241 90 Q HA 0.289 4.630 4.340 0.002 0.000 0.254 90 Q C -1.097 174.685 176.000 -0.364 0.000 0.917 90 Q CA -0.153 55.446 55.803 -0.340 0.000 0.919 90 Q CB 1.225 29.850 28.738 -0.188 0.000 1.237 90 Q HN 0.788 nan 8.270 nan 0.000 0.434 91 L N 3.708 124.689 121.223 -0.403 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.828 177.461 176.870 -0.394 0.000 1.260 91 L CA -0.008 54.431 54.840 -0.669 0.000 1.034 91 L CB 0.088 41.697 42.059 -0.750 0.000 1.413 91 L HN 0.684 nan 8.230 nan 0.000 0.594 92 H N 0.051 118.905 119.070 -0.360 0.000 2.431 92 H HA 0.273 4.830 4.556 0.002 0.000 0.295 92 H C -0.167 174.853 175.328 -0.513 0.000 1.038 92 H CA 0.789 56.563 56.048 -0.457 0.000 1.360 92 H CB 0.362 29.771 29.762 -0.588 0.000 1.433 92 H HN 0.094 nan 8.280 nan 0.000 0.536 93 F N -0.688 119.166 119.950 -0.160 0.000 2.563 93 F HA 0.325 4.853 4.527 0.002 0.000 0.316 93 F C -0.858 174.873 175.800 -0.114 0.000 1.076 93 F CA -1.167 56.727 58.000 -0.177 0.000 0.921 93 F CB 1.381 40.352 39.000 -0.049 0.000 1.209 93 F HN -0.134 nan 8.300 nan 0.000 0.462 94 Y N 2.657 123.076 120.300 0.198 0.000 2.308 94 Y HA 0.352 4.903 4.550 0.002 0.000 0.329 94 Y C -1.637 174.292 175.900 0.048 0.000 1.111 94 Y CA -1.839 56.285 58.100 0.040 0.000 1.179 94 Y CB 0.578 39.004 38.460 -0.057 0.000 1.201 94 Y HN 0.322 nan 8.280 nan 0.000 0.483 95 P HA 0.096 nan 4.420 nan 0.000 0.277 95 P C -1.033 176.380 177.300 0.188 0.000 1.240 95 P CA -0.393 62.814 63.100 0.178 0.000 0.798 95 P CB 0.753 32.516 31.700 0.105 0.000 0.979 96 H N 0.495 119.610 119.070 0.074 0.000 3.563 96 H HA 0.075 4.632 4.556 0.002 0.000 0.219 96 H C 0.320 175.523 175.328 -0.209 0.000 1.771 96 H CA -0.561 55.433 56.048 -0.089 0.000 1.458 96 H CB -0.587 29.113 29.762 -0.103 0.000 1.796 96 H HN 0.396 nan 8.280 nan 0.000 0.652 97 T N 1.135 115.677 114.554 -0.020 0.000 2.934 97 T HA -0.090 4.261 4.350 0.002 0.000 0.321 97 T C 0.135 174.680 174.700 -0.258 0.000 1.080 97 T CA 0.359 62.423 62.100 -0.059 0.000 1.132 97 T CB 0.485 69.356 68.868 0.005 0.000 1.039 97 T HN 0.183 nan 8.240 nan 0.000 0.543 98 F N 0.219 120.175 119.950 0.010 0.000 2.492 98 F HA 0.591 5.119 4.527 0.002 0.000 0.327 98 F C 1.143 176.977 175.800 0.056 0.000 1.079 98 F CA -0.781 57.223 58.000 0.007 0.000 0.967 98 F CB 1.433 40.398 39.000 -0.058 0.000 1.169 98 F HN 0.782 nan 8.300 nan 0.000 0.472 99 G N 0.254 109.227 108.800 0.288 0.000 2.621 99 G HA2 0.370 4.331 3.960 0.002 0.000 0.271 99 G HA3 0.370 4.331 3.960 0.002 0.000 0.271 99 G C 0.973 176.073 174.900 0.333 0.000 1.236 99 G CA -0.249 44.992 45.100 0.236 0.000 0.958 99 G HN 0.919 nan 8.290 nan 0.000 0.512 100 G N -1.485 107.458 108.800 0.237 0.000 2.679 100 G HA2 0.464 4.425 3.960 0.002 0.000 0.212 100 G HA3 0.464 4.425 3.960 0.002 0.000 0.212 100 G C 0.983 176.011 174.900 0.214 0.000 1.137 100 G CA 0.971 46.205 45.100 0.223 0.000 0.787 100 G HN 1.975 nan 8.290 nan 0.000 0.534 101 G N -1.431 107.449 108.800 0.133 0.000 2.719 101 G HA2 0.327 4.288 3.960 0.002 0.000 0.686 101 G HA3 0.327 4.288 3.960 0.002 0.000 0.686 101 G C -0.280 174.570 174.900 -0.083 0.000 1.201 101 G CA 0.012 44.949 45.100 -0.272 0.000 0.768 101 G HN 1.366 nan 8.290 nan 0.000 0.629 102 T N -0.943 113.576 114.554 -0.059 0.000 2.881 102 T HA 0.676 5.027 4.350 0.002 0.000 0.291 102 T C 0.049 174.804 174.700 0.092 0.000 0.990 102 T CA -0.400 61.734 62.100 0.057 0.000 0.976 102 T CB 1.633 70.571 68.868 0.116 0.000 0.970 102 T HN 1.045 nan 8.240 nan 0.000 0.438 103 R N 3.490 124.037 120.500 0.079 0.000 2.265 103 R HA 0.579 4.921 4.340 0.002 0.000 0.314 103 R C -1.303 175.109 176.300 0.186 0.000 1.053 103 R CA -0.485 55.687 56.100 0.119 0.000 0.931 103 R CB 0.714 31.058 30.300 0.074 0.000 1.024 103 R HN 0.576 nan 8.270 nan 0.000 0.457 104 V N 5.793 125.871 119.914 0.273 0.000 2.378 104 V HA 0.210 4.331 4.120 0.002 0.000 0.288 104 V C -0.537 175.817 176.094 0.433 0.000 1.016 104 V CA -0.587 61.896 62.300 0.305 0.000 0.840 104 V CB 1.436 33.428 31.823 0.283 0.000 0.994 104 V HN 0.950 nan 8.190 nan 0.000 0.431 105 D N 3.804 124.457 120.400 0.422 0.000 2.493 105 D HA 0.436 5.077 4.640 0.002 0.000 0.239 105 D C -0.440 176.005 176.300 0.242 0.000 1.049 105 D CA -0.788 53.442 54.000 0.383 0.000 1.008 105 D CB 1.919 42.947 40.800 0.380 0.000 1.398 105 D HN 0.189 nan 8.370 nan 0.000 0.513 106 V N 0.841 120.619 119.914 -0.227 0.000 2.485 106 V HA 0.105 4.226 4.120 0.002 0.000 0.287 106 V C 1.118 177.140 176.094 -0.120 0.000 1.022 106 V CA -0.171 61.872 62.300 -0.429 0.000 1.067 106 V CB -0.170 31.272 31.823 -0.635 0.000 0.967 106 V HN 0.553 nan 8.190 nan 0.000 0.479 107 R N 5.575 126.056 120.500 -0.032 0.000 2.543 107 R HA 0.558 4.899 4.340 0.002 0.000 0.277 107 R C 0.052 176.178 176.300 -0.290 0.000 1.074 107 R CA -0.327 55.743 56.100 -0.050 0.000 1.076 107 R CB 0.563 30.902 30.300 0.065 0.000 0.993 107 R HN 0.939 nan 8.270 nan 0.000 0.459 108 R N 0.189 120.391 120.500 -0.497 0.000 2.690 108 R HA 0.214 4.555 4.340 0.002 0.000 0.269 108 R C -1.366 174.766 176.300 -0.281 0.000 1.037 108 R CA -0.635 55.196 56.100 -0.448 0.000 0.877 108 R CB 0.506 30.442 30.300 -0.607 0.000 1.255 108 R HN 0.689 nan 8.270 nan 0.000 0.467 109 T N -0.120 114.356 114.554 -0.129 0.000 2.905 109 T HA 0.119 4.470 4.350 0.002 0.000 0.299 109 T C 0.720 175.463 174.700 0.072 0.000 1.024 109 T CA -0.571 61.522 62.100 -0.011 0.000 1.151 109 T CB 0.437 69.301 68.868 -0.007 0.000 0.987 109 T HN 0.388 nan 8.240 nan 0.000 0.535 110 V N 2.958 122.971 119.914 0.165 0.000 2.644 110 V HA 0.377 4.498 4.120 0.002 0.000 0.305 110 V C 0.849 177.074 176.094 0.218 0.000 1.053 110 V CA 0.572 63.033 62.300 0.269 0.000 1.186 110 V CB -0.473 31.480 31.823 0.218 0.000 0.895 110 V HN 1.276 nan 8.190 nan 0.000 0.490 111 A N 4.885 127.876 122.820 0.286 0.000 2.375 111 A HA 0.823 5.144 4.320 0.002 0.000 0.295 111 A C -0.018 177.650 177.584 0.139 0.000 1.066 111 A CA -0.126 52.022 52.037 0.184 0.000 0.722 111 A CB 1.259 20.347 19.000 0.147 0.000 1.206 111 A HN 1.333 nan 8.150 nan 0.000 0.435 112 A N 4.120 126.972 122.820 0.055 0.000 2.386 112 A HA 0.715 5.036 4.320 0.002 0.000 0.248 112 A C -2.205 175.324 177.584 -0.091 0.000 1.082 112 A CA -1.165 50.816 52.037 -0.093 0.000 0.789 112 A CB -0.269 18.717 19.000 -0.023 0.000 1.025 112 A HN 0.608 nan 8.150 nan 0.000 0.490 113 P HA 0.226 nan 4.420 nan 0.000 0.277 113 P C -0.684 176.592 177.300 -0.040 0.000 1.240 113 P CA -0.246 62.838 63.100 -0.027 0.000 0.798 113 P CB 1.061 32.646 31.700 -0.192 0.000 0.979 114 S N 0.796 116.520 115.700 0.041 0.000 2.475 114 S HA 0.342 4.813 4.470 0.002 0.000 0.281 114 S C 0.206 174.707 174.600 -0.166 0.000 1.198 114 S CA -0.573 57.583 58.200 -0.075 0.000 1.063 114 S CB 0.470 63.754 63.200 0.139 0.000 0.972 114 S HN 0.198 nan 8.310 nan 0.000 0.486 115 V N 4.270 123.916 119.914 -0.447 0.000 2.547 115 V HA 0.635 4.756 4.120 0.002 0.000 0.299 115 V C -0.841 174.820 176.094 -0.721 0.000 1.040 115 V CA -0.611 61.471 62.300 -0.363 0.000 0.913 115 V CB 0.817 32.484 31.823 -0.259 0.000 0.992 115 V HN 0.775 nan 8.190 nan 0.000 0.449 116 F N 3.624 123.492 119.950 -0.138 0.000 2.578 116 F HA 0.641 5.168 4.527 0.001 0.000 0.311 116 F C -0.328 175.252 175.800 -0.368 0.000 1.094 116 F CA -0.559 57.265 58.000 -0.293 0.000 0.923 116 F CB 1.940 40.699 39.000 -0.402 0.000 1.230 116 F HN 0.297 nan 8.300 nan 0.000 0.450 117 I N 2.928 123.370 120.570 -0.213 0.000 2.465 117 I HA 0.543 4.714 4.170 0.002 0.000 0.291 117 I C -1.700 174.309 176.117 -0.179 0.000 1.014 117 I CA -0.687 60.592 61.300 -0.036 0.000 1.093 117 I CB 1.203 39.340 38.000 0.229 0.000 1.267 117 I HN 0.433 nan 8.210 nan 0.000 0.431 118 F N 8.369 128.460 119.950 0.236 0.000 2.467 118 F HA 0.555 5.083 4.527 0.001 0.000 0.336 118 F C -2.123 173.661 175.800 -0.027 0.000 1.123 118 F CA -2.267 55.769 58.000 0.061 0.000 0.964 118 F CB 1.308 40.343 39.000 0.059 0.000 1.136 118 F HN 0.261 nan 8.300 nan 0.000 0.447 119 P HA 0.238 nan 4.420 nan 0.000 0.276 119 P C -2.700 174.513 177.300 -0.145 0.000 1.252 119 P CA -1.685 61.172 63.100 -0.404 0.000 0.802 119 P CB 0.364 31.458 31.700 -1.010 0.000 1.035 120 P HA 0.038 nan 4.420 nan 0.000 0.275 120 P C 0.101 177.313 177.300 -0.146 0.000 1.228 120 P CA 0.045 63.019 63.100 -0.210 0.000 0.786 120 P CB 0.357 31.811 31.700 -0.410 0.000 0.927 121 S N 1.060 116.693 115.700 -0.112 0.000 2.576 121 S HA 0.048 4.519 4.470 0.002 0.000 0.276 121 S C 0.885 175.446 174.600 -0.065 0.000 1.339 121 S CA -0.189 57.965 58.200 -0.078 0.000 1.039 121 S CB 0.251 63.408 63.200 -0.071 0.000 0.902 121 S HN 0.315 nan 8.310 nan 0.000 0.516 122 D N 1.049 121.427 120.400 -0.037 0.000 2.178 122 D HA -0.100 4.541 4.640 0.002 0.000 0.201 122 D C 1.727 178.012 176.300 -0.024 0.000 0.980 122 D CA 1.223 55.213 54.000 -0.018 0.000 0.842 122 D CB -0.168 40.629 40.800 -0.005 0.000 0.948 122 D HN 0.851 nan 8.370 nan 0.000 0.472 123 E N 0.262 120.443 120.200 -0.033 0.000 2.072 123 E HA -0.204 4.147 4.350 0.002 0.000 0.191 123 E C 1.944 178.520 176.600 -0.039 0.000 0.985 123 E CA 0.757 57.138 56.400 -0.032 0.000 0.801 123 E CB 0.094 29.774 29.700 -0.035 0.000 0.750 123 E HN 0.305 nan 8.360 nan 0.000 0.452 124 Q N 0.449 120.216 119.800 -0.055 0.000 2.046 124 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 124 Q C 2.459 178.423 176.000 -0.060 0.000 0.975 124 Q CA 1.108 56.873 55.803 -0.064 0.000 0.836 124 Q CB -0.087 28.596 28.738 -0.091 0.000 0.896 124 Q HN 0.314 nan 8.270 nan 0.000 0.428 125 L N 0.698 121.882 121.223 -0.064 0.000 2.051 125 L HA -0.273 4.068 4.340 0.002 0.000 0.214 125 L C 2.427 179.290 176.870 -0.011 0.000 1.076 125 L CA 1.678 56.495 54.840 -0.038 0.000 0.758 125 L CB -0.474 41.580 42.059 -0.009 0.000 0.890 125 L HN 0.234 nan 8.230 nan 0.000 0.433 126 K N -0.196 120.197 120.400 -0.011 0.000 2.280 126 K HA -0.122 4.199 4.320 0.002 0.000 0.202 126 K C 2.024 178.619 176.600 -0.008 0.000 1.047 126 K CA 1.543 57.827 56.287 -0.005 0.000 0.942 126 K CB -0.143 32.353 32.500 -0.007 0.000 0.739 126 K HN 0.420 nan 8.250 nan 0.000 0.457 127 S N -0.940 114.750 115.700 -0.016 0.000 2.593 127 S HA 0.145 4.616 4.470 0.002 0.000 0.217 127 S C 1.351 175.943 174.600 -0.013 0.000 0.966 127 S CA 0.282 58.473 58.200 -0.016 0.000 0.914 127 S CB 0.484 63.671 63.200 -0.023 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 G N -0.022 108.771 108.800 -0.011 0.000 2.175 128 G HA2 -0.198 3.763 3.960 0.002 0.000 0.244 128 G HA3 -0.198 3.763 3.960 0.002 0.000 0.244 128 G C 0.146 175.039 174.900 -0.011 0.000 0.982 128 G CA 0.190 45.288 45.100 -0.003 0.000 0.641 128 G HN 0.649 nan 8.290 nan 0.000 0.527 129 T N 0.189 114.722 114.554 -0.035 0.000 2.932 129 T HA 0.796 5.147 4.350 0.002 0.000 0.289 129 T C -0.213 174.420 174.700 -0.113 0.000 1.039 129 T CA 0.364 62.432 62.100 -0.054 0.000 1.024 129 T CB 2.014 70.852 68.868 -0.050 0.000 1.090 129 T HN 1.485 nan 8.240 nan 0.000 0.496 130 A N 1.570 124.295 122.820 -0.159 0.000 2.357 130 A HA 0.691 5.012 4.320 0.002 0.000 0.295 130 A C -0.376 177.042 177.584 -0.277 0.000 1.121 130 A CA -0.664 51.180 52.037 -0.322 0.000 0.742 130 A CB 1.019 19.680 19.000 -0.565 0.000 1.181 130 A HN 0.622 nan 8.150 nan 0.000 0.454 131 S N 1.209 116.763 115.700 -0.244 0.000 2.433 131 S HA 0.550 5.021 4.470 0.002 0.000 0.310 131 S C -0.258 174.250 174.600 -0.155 0.000 1.097 131 S CA -0.464 57.631 58.200 -0.174 0.000 1.103 131 S CB 1.275 64.413 63.200 -0.103 0.000 0.992 131 S HN 0.616 nan 8.310 nan 0.000 0.469 132 V N 4.312 124.126 119.914 -0.166 0.000 2.370 132 V HA 0.552 4.673 4.120 0.002 0.000 0.283 132 V C 0.072 176.248 176.094 0.138 0.000 1.023 132 V CA -0.822 61.467 62.300 -0.018 0.000 0.857 132 V CB 1.205 32.972 31.823 -0.092 0.000 0.985 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 V N 2.170 122.326 119.914 0.403 0.000 2.581 133 V HA 0.765 4.886 4.120 0.002 0.000 0.303 133 V C -0.346 176.170 176.094 0.703 0.000 1.041 133 V CA -0.601 62.023 62.300 0.540 0.000 0.907 133 V CB 1.453 33.496 31.823 0.367 0.000 0.994 133 V HN 0.959 nan 8.190 nan 0.000 0.442 134 c N 6.312 125.273 118.600 0.602 0.000 2.408 134 c HA 0.846 5.417 4.570 0.002 0.000 0.321 134 c C -0.613 173.642 174.090 0.277 0.000 1.245 134 c CA -0.487 56.019 56.329 0.295 0.000 1.523 134 c CB 0.620 43.058 42.510 -0.120 0.000 2.178 134 c HN 1.150 nan 8.230 nan 0.000 0.488 135 L N 6.378 127.765 121.223 0.274 0.000 2.341 135 L HA 0.815 5.156 4.340 0.002 0.000 0.278 135 L C -1.445 175.580 176.870 0.258 0.000 1.005 135 L CA -0.183 54.844 54.840 0.312 0.000 0.818 135 L CB 1.493 43.813 42.059 0.436 0.000 1.259 135 L HN 0.575 nan 8.230 nan 0.000 0.418 136 L N 5.599 126.963 121.223 0.234 0.000 2.318 136 L HA 0.507 4.848 4.340 0.002 0.000 0.277 136 L C -0.145 176.965 176.870 0.400 0.000 1.008 136 L CA 0.039 54.999 54.840 0.200 0.000 0.846 136 L CB 1.016 43.075 42.059 0.002 0.000 1.220 136 L HN 0.671 nan 8.230 nan 0.000 0.423 137 N N 3.116 122.041 118.700 0.374 0.000 2.430 137 N HA 0.175 4.916 4.740 0.002 0.000 0.292 137 N C -0.609 175.066 175.510 0.276 0.000 1.051 137 N CA -0.428 52.817 53.050 0.325 0.000 0.917 137 N CB 0.895 39.576 38.487 0.323 0.000 1.164 137 N HN 0.515 nan 8.380 nan 0.000 0.484 138 N N 2.142 120.928 118.700 0.143 0.000 2.650 138 N HA -0.226 4.515 4.740 0.002 0.000 0.272 138 N C -1.105 174.466 175.510 0.103 0.000 1.058 138 N CA 1.011 54.087 53.050 0.043 0.000 0.765 138 N CB -1.486 37.030 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.433 118.565 119.950 0.080 0.000 2.613 139 F HA 0.867 5.395 4.527 0.002 0.000 0.342 139 F C -0.281 175.678 175.800 0.266 0.000 1.066 139 F CA -1.414 56.605 58.000 0.032 0.000 1.002 139 F CB 1.357 40.222 39.000 -0.224 0.000 1.319 139 F HN 0.060 nan 8.300 nan 0.000 0.495 140 Y N 1.103 121.649 120.300 0.410 0.000 2.465 140 Y HA 0.381 4.932 4.550 0.002 0.000 0.323 140 Y C -2.973 173.225 175.900 0.496 0.000 1.191 140 Y CA -1.922 56.424 58.100 0.410 0.000 1.082 140 Y CB 2.081 40.653 38.460 0.186 0.000 1.334 140 Y HN 0.562 nan 8.280 nan 0.000 0.449 141 P HA 0.128 nan 4.420 nan 0.000 0.274 141 P C 0.155 177.415 177.300 -0.066 0.000 1.260 141 P CA -0.029 62.639 63.100 -0.721 0.000 0.793 141 P CB 1.112 32.503 31.700 -0.514 0.000 1.048 142 R N 0.239 120.586 120.500 -0.255 0.000 2.105 142 R HA -0.104 4.237 4.340 0.002 0.000 0.239 142 R C 0.705 177.057 176.300 0.087 0.000 1.135 142 R CA 1.083 57.044 56.100 -0.231 0.000 0.967 142 R CB -0.220 29.591 30.300 -0.816 0.000 0.861 142 R HN 0.541 nan 8.270 nan 0.000 0.442 143 E N 0.940 121.123 120.200 -0.029 0.000 2.366 143 E HA 0.269 4.620 4.350 0.002 0.000 0.266 143 E C -0.952 175.640 176.600 -0.014 0.000 1.015 143 E CA 0.290 56.671 56.400 -0.032 0.000 0.906 143 E CB 1.222 30.867 29.700 -0.092 0.000 0.979 143 E HN 0.329 nan 8.360 nan 0.000 0.443 144 A N 3.042 125.845 122.820 -0.028 0.000 2.594 144 A HA 0.584 4.905 4.320 0.002 0.000 0.295 144 A C -1.050 176.477 177.584 -0.095 0.000 1.071 144 A CA -0.954 51.019 52.037 -0.107 0.000 0.685 144 A CB 1.752 20.523 19.000 -0.381 0.000 1.285 144 A HN 0.592 nan 8.150 nan 0.000 0.405 145 K N 1.307 121.643 120.400 -0.106 0.000 2.471 145 K HA 0.674 4.996 4.320 0.002 0.000 0.252 145 K C -1.898 174.633 176.600 -0.115 0.000 0.938 145 K CA -0.427 55.810 56.287 -0.084 0.000 0.796 145 K CB 2.016 34.477 32.500 -0.065 0.000 1.161 145 K HN 0.473 nan 8.250 nan 0.000 0.425 146 V N 3.764 123.612 119.914 -0.110 0.000 2.417 146 V HA 0.331 4.452 4.120 0.002 0.000 0.291 146 V C -0.883 175.120 176.094 -0.152 0.000 1.024 146 V CA -0.613 61.579 62.300 -0.179 0.000 0.861 146 V CB 1.451 33.160 31.823 -0.190 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 Q N 3.933 123.611 119.800 -0.203 0.000 2.309 147 Q HA 0.421 4.762 4.340 0.002 0.000 0.270 147 Q C -1.641 174.283 176.000 -0.127 0.000 1.023 147 Q CA -0.275 55.466 55.803 -0.102 0.000 0.758 147 Q CB 1.243 29.944 28.738 -0.062 0.000 1.247 147 Q HN 0.643 nan 8.270 nan 0.000 0.455 148 W N 3.606 124.904 121.300 -0.004 0.000 2.315 148 W HA 0.504 5.165 4.660 0.001 0.000 0.316 148 W C 0.033 176.527 176.519 -0.042 0.000 1.211 148 W CA -0.374 56.968 57.345 -0.004 0.000 1.201 148 W CB 1.150 30.625 29.460 0.025 0.000 1.184 148 W HN 0.333 nan 8.180 nan 0.000 0.544 149 K N 2.248 122.774 120.400 0.210 0.000 2.443 149 K HA 0.594 4.915 4.320 0.002 0.000 0.252 149 K C -1.503 175.060 176.600 -0.062 0.000 0.933 149 K CA -1.028 55.281 56.287 0.037 0.000 0.792 149 K CB 2.525 35.014 32.500 -0.018 0.000 1.185 149 K HN 0.129 nan 8.250 nan 0.000 0.425 150 V N 2.782 122.574 119.914 -0.203 0.000 2.407 150 V HA 0.112 4.233 4.120 0.002 0.000 0.291 150 V C -0.373 175.496 176.094 -0.374 0.000 1.018 150 V CA -0.721 61.300 62.300 -0.464 0.000 0.842 150 V CB 1.388 32.853 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.587 124.792 120.400 -0.326 0.000 2.702 151 D HA -0.214 4.427 4.640 0.002 0.000 0.233 151 D C 1.038 177.258 176.300 -0.133 0.000 1.164 151 D CA 1.247 55.139 54.000 -0.180 0.000 0.638 151 D CB -0.719 40.011 40.800 -0.115 0.000 1.041 151 D HN 0.855 nan 8.370 nan 0.000 0.422 152 N N -3.142 115.483 118.700 -0.126 0.000 2.900 152 N HA -0.237 4.504 4.740 0.002 0.000 0.240 152 N C 0.213 175.675 175.510 -0.080 0.000 0.953 152 N CA 1.408 54.406 53.050 -0.086 0.000 0.950 152 N CB -1.215 37.234 38.487 -0.062 0.000 1.102 152 N HN 0.579 nan 8.380 nan 0.000 0.593 153 A N 0.657 123.411 122.820 -0.110 0.000 2.328 153 A HA 0.537 4.858 4.320 0.002 0.000 0.284 153 A C 0.429 177.973 177.584 -0.066 0.000 1.160 153 A CA -0.387 51.597 52.037 -0.090 0.000 0.818 153 A CB 0.603 19.531 19.000 -0.121 0.000 1.087 153 A HN 0.234 nan 8.150 nan 0.000 0.504 154 L N 2.360 123.562 121.223 -0.034 0.000 2.410 154 L HA 0.170 4.512 4.340 0.002 0.000 0.273 154 L C 0.175 177.050 176.870 0.009 0.000 1.144 154 L CA 0.559 55.397 54.840 -0.004 0.000 0.863 154 L CB 0.501 42.559 42.059 -0.002 0.000 1.140 154 L HN 0.664 nan 8.230 nan 0.000 0.463 155 Q N 2.991 122.823 119.800 0.053 0.000 2.230 155 Q HA 0.516 4.857 4.340 0.002 0.000 0.248 155 Q C -0.660 175.381 176.000 0.068 0.000 0.915 155 Q CA -0.221 55.615 55.803 0.055 0.000 0.900 155 Q CB 1.776 30.569 28.738 0.092 0.000 1.229 155 Q HN 0.652 nan 8.270 nan 0.000 0.439 156 S N -0.880 114.845 115.700 0.042 0.000 2.543 156 S HA 0.544 5.015 4.470 0.002 0.000 0.271 156 S C 0.225 174.845 174.600 0.032 0.000 1.148 156 S CA 0.423 58.650 58.200 0.046 0.000 0.914 156 S CB 0.978 64.198 63.200 0.032 0.000 1.096 156 S HN 0.887 nan 8.310 nan 0.000 0.471 157 G N 3.842 112.666 108.800 0.039 0.000 2.184 157 G HA2 -0.270 3.691 3.960 0.002 0.000 0.264 157 G HA3 -0.270 3.691 3.960 0.002 0.000 0.264 157 G C 0.162 175.072 174.900 0.018 0.000 0.975 157 G CA 0.645 45.762 45.100 0.028 0.000 0.642 157 G HN 1.239 nan 8.290 nan 0.000 0.536 158 N N -0.807 117.899 118.700 0.010 0.000 2.291 158 N HA 0.394 5.135 4.740 0.002 0.000 0.244 158 N C 0.255 175.736 175.510 -0.050 0.000 1.216 158 N CA 0.238 53.276 53.050 -0.020 0.000 0.879 158 N CB 0.843 39.308 38.487 -0.036 0.000 1.167 158 N HN 0.642 nan 8.380 nan 0.000 0.515 159 S N -0.279 115.424 115.700 0.005 0.000 2.595 159 S HA 0.477 4.948 4.470 0.002 0.000 0.281 159 S C -1.210 173.442 174.600 0.087 0.000 1.117 159 S CA -0.651 57.569 58.200 0.033 0.000 0.873 159 S CB 2.703 65.987 63.200 0.141 0.000 1.108 159 S HN 0.191 nan 8.310 nan 0.000 0.477 160 Q N 0.334 120.200 119.800 0.111 0.000 2.379 160 Q HA 0.505 4.847 4.340 0.002 0.000 0.278 160 Q C -1.543 174.541 176.000 0.140 0.000 1.068 160 Q CA -0.655 55.211 55.803 0.104 0.000 0.816 160 Q CB 2.736 31.515 28.738 0.068 0.000 1.387 160 Q HN 0.900 nan 8.270 nan 0.000 0.413 161 E N -0.128 120.147 120.200 0.125 0.000 2.393 161 E HA 0.763 5.115 4.350 0.002 0.000 0.273 161 E C -1.302 175.362 176.600 0.108 0.000 0.918 161 E CA -0.844 55.637 56.400 0.135 0.000 0.773 161 E CB 2.113 31.897 29.700 0.141 0.000 1.275 161 E HN 0.503 nan 8.360 nan 0.000 0.451 162 S N 0.413 116.182 115.700 0.115 0.000 2.564 162 S HA 0.677 5.148 4.470 0.002 0.000 0.274 162 S C -0.976 173.698 174.600 0.124 0.000 1.124 162 S CA -0.765 57.495 58.200 0.101 0.000 0.869 162 S CB 1.662 64.912 63.200 0.084 0.000 1.105 162 S HN 0.408 nan 8.310 nan 0.000 0.472 163 V N 2.263 122.247 119.914 0.117 0.000 2.604 163 V HA 0.633 4.755 4.120 0.002 0.000 0.305 163 V C 0.706 176.880 176.094 0.133 0.000 1.043 163 V CA -0.567 61.819 62.300 0.143 0.000 0.888 163 V CB 1.803 33.699 31.823 0.121 0.000 0.995 163 V HN 1.173 nan 8.190 nan 0.000 0.429 164 T N 1.133 115.772 114.554 0.143 0.000 2.766 164 T HA 0.370 4.721 4.350 0.002 0.000 0.295 164 T C 0.040 174.847 174.700 0.178 0.000 1.024 164 T CA -0.578 61.593 62.100 0.119 0.000 1.018 164 T CB 0.796 69.708 68.868 0.073 0.000 1.002 164 T HN 0.674 nan 8.240 nan 0.000 0.532 165 E N 0.405 120.679 120.200 0.122 0.000 2.374 165 E HA 0.085 4.436 4.350 0.002 0.000 0.260 165 E C 0.195 176.815 176.600 0.034 0.000 1.101 165 E CA -0.489 55.998 56.400 0.146 0.000 0.907 165 E CB 0.582 30.331 29.700 0.082 0.000 1.014 165 E HN 0.634 nan 8.360 nan 0.000 0.427 166 Q N 1.988 121.761 119.800 -0.045 0.000 2.283 166 Q HA -0.135 4.206 4.340 0.002 0.000 0.301 166 Q C -0.340 175.472 176.000 -0.313 0.000 1.063 166 Q CA 0.330 55.807 55.803 -0.544 0.000 0.952 166 Q CB 0.466 28.950 28.738 -0.423 0.000 1.166 166 Q HN 0.395 nan 8.270 nan 0.000 0.381 167 D N 1.874 122.067 120.400 -0.344 0.000 2.390 167 D HA -0.044 4.597 4.640 0.002 0.000 0.249 167 D C 0.681 176.872 176.300 -0.181 0.000 1.144 167 D CA 0.372 54.251 54.000 -0.203 0.000 0.880 167 D CB 0.994 41.686 40.800 -0.180 0.000 1.182 167 D HN 0.736 nan 8.370 nan 0.000 0.451 168 S N 3.389 119.013 115.700 -0.125 0.000 2.474 168 S HA -0.156 4.315 4.470 0.002 0.000 0.235 168 S C 1.523 176.057 174.600 -0.111 0.000 0.997 168 S CA 0.749 58.882 58.200 -0.113 0.000 0.949 168 S CB 0.210 63.367 63.200 -0.071 0.000 0.766 168 S HN 0.588 nan 8.310 nan 0.000 0.517 169 K N 0.618 120.955 120.400 -0.105 0.000 2.240 169 K HA 0.138 4.459 4.320 0.002 0.000 0.202 169 K C 1.118 177.652 176.600 -0.111 0.000 1.053 169 K CA 0.845 57.076 56.287 -0.092 0.000 0.973 169 K CB 0.056 32.516 32.500 -0.068 0.000 0.924 169 K HN 0.185 nan 8.250 nan 0.000 0.477 170 D N 0.180 120.506 120.400 -0.124 0.000 2.137 170 D HA 0.014 4.655 4.640 0.002 0.000 0.202 170 D C 0.168 176.353 176.300 -0.191 0.000 0.970 170 D CA 1.188 55.106 54.000 -0.135 0.000 0.837 170 D CB 0.299 41.023 40.800 -0.128 0.000 0.981 170 D HN 0.102 nan 8.370 nan 0.000 0.475 171 S N -1.510 114.046 115.700 -0.240 0.000 3.228 171 S HA -0.172 4.299 4.470 0.002 0.000 0.282 171 S C 0.506 174.909 174.600 -0.328 0.000 1.286 171 S CA 0.914 58.923 58.200 -0.318 0.000 1.066 171 S CB -2.204 60.780 63.200 -0.359 0.000 1.277 171 S HN 0.573 nan 8.310 nan 0.000 0.661 172 T N -1.177 113.201 114.554 -0.295 0.000 2.923 172 T HA 0.779 5.130 4.350 0.002 0.000 0.281 172 T C -0.332 174.048 174.700 -0.534 0.000 0.995 172 T CA -0.581 61.373 62.100 -0.243 0.000 0.985 172 T CB 1.187 69.978 68.868 -0.129 0.000 1.114 172 T HN 0.179 nan 8.240 nan 0.000 0.548 173 Y N -0.840 119.215 120.300 -0.408 0.000 2.598 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 173 Y C 0.436 175.899 175.900 -0.728 0.000 1.038 173 Y CA -0.915 56.863 58.100 -0.537 0.000 1.100 173 Y CB 2.621 40.696 38.460 -0.642 0.000 1.281 173 Y HN 0.756 nan 8.280 nan 0.000 0.488 174 S N 1.555 117.165 115.700 -0.150 0.000 2.570 174 S HA 0.704 5.175 4.470 0.002 0.000 0.286 174 S C -1.778 172.996 174.600 0.291 0.000 1.099 174 S CA -0.772 57.487 58.200 0.098 0.000 0.913 174 S CB 1.831 65.095 63.200 0.106 0.000 1.085 174 S HN 0.560 nan 8.310 nan 0.000 0.480 175 L N 1.709 123.205 121.223 0.455 0.000 2.436 175 L HA 0.755 5.096 4.340 0.002 0.000 0.268 175 L C -0.874 176.146 176.870 0.249 0.000 0.974 175 L CA -0.150 54.897 54.840 0.345 0.000 0.826 175 L CB 2.026 44.324 42.059 0.398 0.000 1.291 175 L HN 0.653 nan 8.230 nan 0.000 0.406 176 S N 2.574 118.397 115.700 0.204 0.000 2.449 176 S HA 0.624 5.095 4.470 0.002 0.000 0.310 176 S C -0.900 173.825 174.600 0.207 0.000 1.096 176 S CA -0.382 57.940 58.200 0.203 0.000 1.095 176 S CB 1.372 64.673 63.200 0.167 0.000 1.007 176 S HN 0.671 nan 8.310 nan 0.000 0.474 177 S N 3.637 119.493 115.700 0.261 0.000 2.519 177 S HA 0.620 5.091 4.470 0.002 0.000 0.309 177 S C -0.784 174.102 174.600 0.477 0.000 1.100 177 S CA -0.443 57.960 58.200 0.338 0.000 1.059 177 S CB 1.137 64.545 63.200 0.347 0.000 1.008 177 S HN 0.686 nan 8.310 nan 0.000 0.478 178 T N 5.436 120.181 114.554 0.319 0.000 2.758 178 T HA 0.419 4.770 4.350 0.002 0.000 0.285 178 T C -0.579 174.104 174.700 -0.029 0.000 0.981 178 T CA -0.365 61.841 62.100 0.177 0.000 0.965 178 T CB 0.804 69.722 68.868 0.082 0.000 0.927 178 T HN 0.588 nan 8.240 nan 0.000 0.448 179 L N 4.377 125.353 121.223 -0.412 0.000 2.275 179 L HA 0.574 4.915 4.340 0.002 0.000 0.288 179 L C -0.229 176.426 176.870 -0.360 0.000 1.046 179 L CA 0.282 54.689 54.840 -0.722 0.000 0.805 179 L CB 0.947 42.033 42.059 -1.622 0.000 1.193 179 L HN 0.551 nan 8.230 nan 0.000 0.426 180 T N 6.608 121.032 114.554 -0.217 0.000 2.792 180 T HA 0.708 5.059 4.350 0.002 0.000 0.280 180 T C -0.497 174.155 174.700 -0.081 0.000 0.990 180 T CA -0.373 61.648 62.100 -0.132 0.000 0.960 180 T CB 0.957 69.776 68.868 -0.081 0.000 0.939 180 T HN 0.487 nan 8.240 nan 0.000 0.439 181 L N 1.721 122.910 121.223 -0.056 0.000 2.415 181 L HA 0.597 4.938 4.340 0.002 0.000 0.256 181 L C 0.515 177.398 176.870 0.022 0.000 1.010 181 L CA -1.288 53.564 54.840 0.019 0.000 0.826 181 L CB 2.316 44.446 42.059 0.120 0.000 1.405 181 L HN 0.717 nan 8.230 nan 0.000 0.410 182 S N -0.338 115.393 115.700 0.052 0.000 2.584 182 S HA 0.079 4.550 4.470 0.002 0.000 0.270 182 S C 0.849 175.501 174.600 0.085 0.000 1.346 182 S CA -0.305 57.923 58.200 0.047 0.000 1.018 182 S CB 1.199 64.428 63.200 0.050 0.000 0.899 182 S HN 0.796 nan 8.310 nan 0.000 0.542 183 K N 1.255 121.694 120.400 0.064 0.000 2.063 183 K HA -0.171 4.150 4.320 0.002 0.000 0.208 183 K C 2.224 178.913 176.600 0.148 0.000 1.048 183 K CA 1.410 57.762 56.287 0.108 0.000 0.928 183 K CB -0.937 31.602 32.500 0.065 0.000 0.713 183 K HN 0.776 nan 8.250 nan 0.000 0.442 184 A N 1.807 124.682 122.820 0.091 0.000 1.859 184 A HA -0.237 4.084 4.320 0.002 0.000 0.217 184 A C 1.812 179.443 177.584 0.078 0.000 1.198 184 A CA 2.211 54.289 52.037 0.068 0.000 0.629 184 A CB -0.859 18.166 19.000 0.042 0.000 0.830 184 A HN 0.441 nan 8.150 nan 0.000 0.446 185 D N -1.893 118.577 120.400 0.116 0.000 2.123 185 D HA -0.160 4.481 4.640 0.002 0.000 0.196 185 D C 1.684 178.139 176.300 0.257 0.000 0.992 185 D CA 1.537 55.635 54.000 0.163 0.000 0.833 185 D CB -0.487 40.442 40.800 0.214 0.000 0.954 185 D HN 0.558 nan 8.370 nan 0.000 0.455 186 Y N 2.207 122.601 120.300 0.157 0.000 2.114 186 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 186 Y C 1.932 177.944 175.900 0.186 0.000 1.165 186 Y CA 1.607 59.833 58.100 0.209 0.000 1.148 186 Y CB -0.129 38.361 38.460 0.049 0.000 0.972 186 Y HN -0.055 nan 8.280 nan 0.000 0.504 187 E N 0.288 120.500 120.200 0.020 0.000 2.338 187 E HA -0.160 4.191 4.350 0.002 0.000 0.197 187 E C 1.517 178.018 176.600 -0.166 0.000 1.007 187 E CA 1.035 57.370 56.400 -0.108 0.000 0.849 187 E CB -0.239 29.452 29.700 -0.015 0.000 0.774 187 E HN 0.583 nan 8.360 nan 0.000 0.506 188 K N 0.336 120.581 120.400 -0.260 0.000 2.505 188 K HA 0.065 4.386 4.320 0.002 0.000 0.192 188 K C -0.035 176.110 176.600 -0.758 0.000 1.025 188 K CA 0.245 56.240 56.287 -0.487 0.000 1.086 188 K CB 0.155 32.318 32.500 -0.562 0.000 0.840 188 K HN 0.220 nan 8.250 nan 0.000 0.514 189 H N -1.260 117.791 119.070 -0.032 0.000 2.977 189 H HA 0.156 4.713 4.556 0.002 0.000 0.350 189 H C 0.446 175.748 175.328 -0.044 0.000 1.238 189 H CA -0.969 55.034 56.048 -0.075 0.000 1.124 189 H CB 1.571 31.228 29.762 -0.175 0.000 1.866 189 H HN -0.153 nan 8.280 nan 0.000 0.550 190 K N -0.270 120.153 120.400 0.040 0.000 2.362 190 K HA 0.282 4.603 4.320 0.002 0.000 0.203 190 K C -0.458 176.151 176.600 0.016 0.000 1.198 190 K CA 0.147 56.463 56.287 0.049 0.000 0.908 190 K CB 0.577 33.090 32.500 0.021 0.000 1.236 190 K HN 0.142 nan 8.250 nan 0.000 0.487 191 V N 3.345 123.177 119.914 -0.137 0.000 2.353 191 V HA 0.222 4.343 4.120 0.002 0.000 0.264 191 V C -1.210 174.643 176.094 -0.402 0.000 1.049 191 V CA -0.483 61.705 62.300 -0.187 0.000 0.896 191 V CB -0.380 31.368 31.823 -0.125 0.000 1.025 191 V HN 0.128 nan 8.190 nan 0.000 0.475 192 Y N 3.422 123.472 120.300 -0.416 0.000 2.353 192 Y HA 0.520 5.071 4.550 0.002 0.000 0.340 192 Y C 0.635 176.397 175.900 -0.230 0.000 0.972 192 Y CA -0.547 57.333 58.100 -0.368 0.000 1.157 192 Y CB 1.187 39.228 38.460 -0.699 0.000 1.157 192 Y HN 0.641 nan 8.280 nan 0.000 0.495 193 E N 2.071 122.316 120.200 0.075 0.000 2.266 193 E HA 0.473 4.824 4.350 0.002 0.000 0.268 193 E C -1.432 175.185 176.600 0.028 0.000 0.879 193 E CA -0.997 55.432 56.400 0.048 0.000 0.762 193 E CB 2.370 32.051 29.700 -0.033 0.000 1.199 193 E HN 0.525 nan 8.360 nan 0.000 0.422 194 c N 2.978 121.464 118.600 -0.190 0.000 2.291 194 c HA 0.303 4.874 4.570 0.002 0.000 0.322 194 c C -0.162 173.727 174.090 -0.334 0.000 1.205 194 c CA -0.351 55.643 56.329 -0.559 0.000 1.495 194 c CB -0.381 41.694 42.510 -0.725 0.000 2.127 194 c HN 0.804 nan 8.230 nan 0.000 0.452 195 E N 4.209 124.233 120.200 -0.293 0.000 2.174 195 E HA 0.572 4.923 4.350 0.002 0.000 0.282 195 E C -1.193 175.284 176.600 -0.205 0.000 0.992 195 E CA -0.262 56.021 56.400 -0.195 0.000 0.803 195 E CB 1.391 31.011 29.700 -0.133 0.000 1.090 195 E HN 0.645 nan 8.360 nan 0.000 0.396 196 V N 4.004 123.814 119.914 -0.173 0.000 2.487 196 V HA 0.313 4.434 4.120 0.002 0.000 0.298 196 V C -0.255 175.768 176.094 -0.118 0.000 1.028 196 V CA -0.668 61.531 62.300 -0.168 0.000 0.860 196 V CB 2.021 33.726 31.823 -0.196 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 T N 4.735 119.228 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.870 173.816 174.700 -0.024 0.000 0.998 197 T CA -0.339 61.725 62.100 -0.061 0.000 0.994 197 T CB 0.799 69.628 68.868 -0.064 0.000 0.960 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 1.385 120.384 119.070 -0.119 0.000 3.068 198 H HA 0.191 4.749 4.556 0.002 0.000 0.342 198 H C 0.432 175.726 175.328 -0.057 0.000 1.284 198 H CA -0.444 55.535 56.048 -0.115 0.000 1.181 198 H CB 1.946 31.607 29.762 -0.168 0.000 1.898 198 H HN 0.680 nan 8.280 nan 0.000 0.540 199 Q N 2.158 121.631 119.800 -0.545 0.000 2.135 199 Q HA -0.070 4.271 4.340 0.002 0.000 0.204 199 Q C 1.367 177.408 176.000 0.069 0.000 0.981 199 Q CA 1.974 57.648 55.803 -0.216 0.000 0.856 199 Q CB -0.248 28.318 28.738 -0.287 0.000 0.902 199 Q HN 0.790 nan 8.270 nan 0.000 0.425 200 G N 0.016 109.064 108.800 0.412 0.000 2.848 200 G HA2 0.110 4.072 3.960 0.002 0.000 0.208 200 G HA3 0.110 4.072 3.960 0.002 0.000 0.208 200 G C 0.156 175.150 174.900 0.156 0.000 1.152 200 G CA -0.160 45.111 45.100 0.285 0.000 0.789 200 G HN 0.166 nan 8.290 nan 0.000 0.531 201 L N 0.866 122.170 121.223 0.135 0.000 2.305 201 L HA 0.250 4.591 4.340 0.002 0.000 0.284 201 L C 1.831 178.717 176.870 0.026 0.000 1.013 201 L CA -0.518 54.352 54.840 0.051 0.000 0.819 201 L CB 1.878 43.951 42.059 0.023 0.000 1.227 201 L HN 0.171 nan 8.230 nan 0.000 0.417 202 S N 2.598 118.306 115.700 0.014 0.000 2.372 202 S HA -0.135 4.336 4.470 0.002 0.000 0.227 202 S C 0.790 175.387 174.600 -0.005 0.000 1.044 202 S CA 1.641 59.843 58.200 0.004 0.000 1.050 202 S CB 0.080 63.280 63.200 -0.000 0.000 0.901 202 S HN 0.816 nan 8.310 nan 0.000 0.447 203 S N -0.421 115.271 115.700 -0.013 0.000 2.638 203 S HA 0.725 5.196 4.470 0.002 0.000 0.274 203 S C -3.360 171.222 174.600 -0.030 0.000 1.157 203 S CA -1.641 56.547 58.200 -0.021 0.000 0.826 203 S CB 0.989 64.176 63.200 -0.022 0.000 1.139 203 S HN 0.165 nan 8.310 nan 0.000 0.474 204 P HA 0.239 nan 4.420 nan 0.000 0.265 204 P C -0.853 176.409 177.300 -0.064 0.000 1.193 204 P CA -0.261 62.806 63.100 -0.054 0.000 0.765 204 P CB 0.461 32.126 31.700 -0.057 0.000 0.823 205 V N 3.809 123.674 119.914 -0.082 0.000 2.547 205 V HA 0.500 4.621 4.120 0.002 0.000 0.299 205 V C -0.490 175.539 176.094 -0.109 0.000 1.040 205 V CA 0.002 62.246 62.300 -0.092 0.000 0.913 205 V CB 1.780 33.539 31.823 -0.106 0.000 0.992 205 V HN 0.500 nan 8.190 nan 0.000 0.449 206 T N 6.900 121.396 114.554 -0.097 0.000 2.824 206 T HA 0.582 4.933 4.350 0.002 0.000 0.282 206 T C -0.979 173.666 174.700 -0.091 0.000 0.993 206 T CA -0.716 61.324 62.100 -0.101 0.000 0.967 206 T CB 1.235 70.056 68.868 -0.078 0.000 0.960 206 T HN 0.626 nan 8.240 nan 0.000 0.441 207 K N 2.493 122.835 120.400 -0.098 0.000 2.292 207 K HA 0.790 5.111 4.320 0.002 0.000 0.257 207 K C -0.349 176.255 176.600 0.007 0.000 0.940 207 K CA -0.762 55.489 56.287 -0.060 0.000 0.811 207 K CB 1.848 34.290 32.500 -0.096 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 0.908 116.649 115.700 0.068 0.000 2.656 208 S HA 0.843 5.314 4.470 0.002 0.000 0.273 208 S C -0.978 173.771 174.600 0.247 0.000 1.168 208 S CA -0.984 57.286 58.200 0.116 0.000 0.817 208 S CB 1.187 64.392 63.200 0.009 0.000 1.146 208 S HN 0.504 nan 8.310 nan 0.000 0.475 209 F N -1.003 119.035 119.950 0.146 0.000 2.668 209 F HA 0.810 5.338 4.527 0.001 0.000 0.309 209 F C -1.531 174.376 175.800 0.177 0.000 1.117 209 F CA -1.087 56.998 58.000 0.141 0.000 0.951 209 F CB 0.848 39.936 39.000 0.146 0.000 1.323 209 F HN 0.525 nan 8.300 nan 0.000 0.451 210 N N 1.436 120.333 118.700 0.329 0.000 2.419 210 N HA 0.337 5.078 4.740 0.002 0.000 0.277 210 N C -0.975 174.756 175.510 0.369 0.000 1.006 210 N CA -0.870 52.311 53.050 0.219 0.000 0.923 210 N CB 1.505 40.074 38.487 0.137 0.000 1.140 210 N HN 0.713 nan 8.380 nan 0.000 0.488 211 R N 1.593 122.290 120.500 0.328 0.000 2.623 211 R HA 0.178 4.519 4.340 0.002 0.000 0.271 211 R C 0.888 177.284 176.300 0.159 0.000 1.043 211 R CA 1.114 57.387 56.100 0.289 0.000 1.083 211 R CB -0.044 30.260 30.300 0.007 0.000 0.974 211 R HN 0.811 nan 8.270 nan 0.000 0.436 212 G N 2.435 111.323 108.800 0.147 0.000 2.228 212 G HA2 -0.384 3.577 3.960 0.002 0.000 0.270 212 G HA3 -0.384 3.577 3.960 0.002 0.000 0.270 212 G C 0.128 175.080 174.900 0.087 0.000 0.976 212 G CA 0.739 45.895 45.100 0.092 0.000 0.636 212 G HN 0.738 nan 8.290 nan 0.000 0.542 213 E N 0.144 120.412 120.200 0.113 0.000 2.415 213 E HA 0.432 4.783 4.350 0.002 0.000 0.263 213 E C 0.468 177.113 176.600 0.075 0.000 0.995 213 E CA 0.203 56.658 56.400 0.091 0.000 0.915 213 E CB 0.172 29.940 29.700 0.112 0.000 0.951 213 E HN 0.397 nan 8.360 nan 0.000 0.449 214 C N 0.000 119.331 119.300 0.052 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.042 59.018 0.041 0.000 1.963 214 C CB 0.000 27.761 27.740 0.034 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568