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 3ikc_1_C DATA FIRST_RESID 2 DATA SEQUENCE IVMTQSPSSL AVSAGEKVTM ScKSSRTRKN YLAWYQQKPG QSPKLLIYWA DATA SEQUENCE STRESGVPDR FTGSGSGTDF TLTISSVQAE DLAVYYcKQS NNLRTFGGGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNRN E 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.119 176.117 0.004 0.000 1.063 2 I CA 0.000 61.300 61.300 0.000 0.000 1.566 2 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 3 V N 6.252 126.175 119.914 0.015 0.000 2.465 3 V HA 0.457 4.577 4.120 0.001 0.000 0.279 3 V C 0.306 176.417 176.094 0.028 0.000 1.045 3 V CA -0.224 62.090 62.300 0.023 0.000 0.938 3 V CB 1.484 33.324 31.823 0.028 0.000 0.986 3 V HN 0.502 nan 8.190 nan 0.000 0.467 4 M N 3.938 123.558 119.600 0.032 0.000 2.294 4 M HA 0.451 4.932 4.480 0.001 0.000 0.335 4 M C -0.288 176.048 176.300 0.061 0.000 1.079 4 M CA -0.114 55.207 55.300 0.036 0.000 0.982 4 M CB 1.408 34.017 32.600 0.015 0.000 1.651 4 M HN 0.671 nan 8.290 nan 0.000 0.437 5 T N 3.121 117.717 114.554 0.070 0.000 2.886 5 T HA 0.580 4.931 4.350 0.001 0.000 0.292 5 T C -1.102 173.659 174.700 0.103 0.000 1.012 5 T CA -0.411 61.738 62.100 0.082 0.000 0.982 5 T CB 1.540 70.452 68.868 0.073 0.000 1.018 5 T HN 0.708 nan 8.240 nan 0.000 0.451 6 Q N 1.832 121.699 119.800 0.112 0.000 2.365 6 Q HA 0.679 5.020 4.340 0.001 0.000 0.269 6 Q C -1.257 174.818 176.000 0.124 0.000 1.061 6 Q CA -0.932 54.958 55.803 0.144 0.000 0.816 6 Q CB 2.317 31.152 28.738 0.162 0.000 1.325 6 Q HN 0.630 nan 8.270 nan 0.000 0.446 7 S N 2.248 118.032 115.700 0.141 0.000 2.572 7 S HA 0.626 5.097 4.470 0.001 0.000 0.274 7 S C -2.777 171.881 174.600 0.097 0.000 1.150 7 S CA -1.252 57.010 58.200 0.103 0.000 0.944 7 S CB 1.632 64.886 63.200 0.089 0.000 1.071 7 S HN 0.377 nan 8.310 nan 0.000 0.479 8 P HA 0.286 nan 4.420 nan 0.000 0.281 8 P C 0.749 178.084 177.300 0.059 0.000 1.281 8 P CA -0.477 62.657 63.100 0.056 0.000 0.811 8 P CB 1.175 32.900 31.700 0.040 0.000 1.154 9 S N -0.583 115.145 115.700 0.047 0.000 2.428 9 S HA 0.008 4.478 4.470 0.001 0.000 0.230 9 S C 0.848 175.471 174.600 0.037 0.000 1.014 9 S CA 1.004 59.229 58.200 0.042 0.000 0.957 9 S CB -0.763 62.457 63.200 0.034 0.000 0.784 9 S HN 0.761 nan 8.310 nan 0.000 0.499 10 S N 0.214 115.937 115.700 0.037 0.000 2.615 10 S HA 0.762 5.232 4.470 0.001 0.000 0.269 10 S C -1.123 173.501 174.600 0.040 0.000 1.161 10 S CA -0.605 57.620 58.200 0.042 0.000 0.817 10 S CB 1.451 64.672 63.200 0.036 0.000 1.131 10 S HN 1.231 nan 8.310 nan 0.000 0.467 11 L N -2.002 119.250 121.223 0.048 0.000 2.866 11 L HA 0.967 5.307 4.340 0.001 0.000 0.262 11 L C -1.644 175.261 176.870 0.059 0.000 0.986 11 L CA -1.149 53.716 54.840 0.043 0.000 0.925 11 L CB 1.075 43.151 42.059 0.027 0.000 1.484 11 L HN 1.279 nan 8.230 nan 0.000 0.414 12 A N 1.712 124.568 122.820 0.060 0.000 2.359 12 A HA 0.855 5.176 4.320 0.001 0.000 0.303 12 A C -0.758 176.859 177.584 0.055 0.000 1.066 12 A CA -0.090 51.996 52.037 0.081 0.000 0.730 12 A CB 1.805 20.885 19.000 0.133 0.000 1.211 12 A HN 1.793 nan 8.150 nan 0.000 0.439 13 V N 0.345 120.281 119.914 0.036 0.000 3.074 13 V HA 0.883 5.004 4.120 0.001 0.000 0.314 13 V C -0.122 175.971 176.094 -0.002 0.000 1.117 13 V CA -0.549 61.757 62.300 0.010 0.000 1.014 13 V CB 1.872 33.685 31.823 -0.016 0.000 1.057 13 V HN 0.833 nan 8.190 nan 0.000 0.438 14 S N 2.139 117.829 115.700 -0.016 0.000 2.586 14 S HA 0.742 5.212 4.470 0.001 0.000 0.274 14 S C 0.506 175.079 174.600 -0.046 0.000 1.281 14 S CA 0.032 58.209 58.200 -0.037 0.000 1.035 14 S CB 1.313 64.492 63.200 -0.035 0.000 0.962 14 S HN 1.707 nan 8.310 nan 0.000 0.512 15 A N 1.340 124.127 122.820 -0.056 0.000 2.603 15 A HA 0.416 4.737 4.320 0.001 0.000 0.235 15 A C 1.587 179.139 177.584 -0.054 0.000 1.035 15 A CA 0.561 52.565 52.037 -0.055 0.000 0.755 15 A CB -1.128 17.839 19.000 -0.056 0.000 0.954 15 A HN 1.909 nan 8.150 nan 0.000 0.511 16 G N 1.320 110.083 108.800 -0.062 0.000 2.225 16 G HA2 -0.221 3.740 3.960 0.001 0.000 0.254 16 G HA3 -0.221 3.740 3.960 0.001 0.000 0.254 16 G C 0.131 174.992 174.900 -0.065 0.000 0.988 16 G CA 0.659 45.722 45.100 -0.062 0.000 0.625 16 G HN 0.924 nan 8.290 nan 0.000 0.527 17 E N 0.345 120.507 120.200 -0.063 0.000 2.280 17 E HA 0.509 4.860 4.350 0.001 0.000 0.264 17 E C 0.323 176.874 176.600 -0.081 0.000 1.064 17 E CA -0.674 55.689 56.400 -0.061 0.000 0.900 17 E CB 1.088 30.760 29.700 -0.046 0.000 1.123 17 E HN 0.249 nan 8.360 nan 0.000 0.418 18 K N 0.772 121.125 120.400 -0.078 0.000 2.126 18 K HA 0.403 4.724 4.320 0.001 0.000 0.257 18 K C -1.095 175.446 176.600 -0.098 0.000 1.007 18 K CA -0.389 55.840 56.287 -0.097 0.000 0.928 18 K CB 1.182 33.633 32.500 -0.083 0.000 1.013 18 K HN 0.210 nan 8.250 nan 0.000 0.473 19 V N 1.282 121.120 119.914 -0.127 0.000 3.049 19 V HA 0.483 4.604 4.120 0.001 0.000 0.309 19 V C -1.445 174.559 176.094 -0.149 0.000 1.148 19 V CA -0.355 61.869 62.300 -0.127 0.000 0.990 19 V CB 2.685 34.420 31.823 -0.146 0.000 1.039 19 V HN 0.943 nan 8.190 nan 0.000 0.430 20 T N 5.867 120.344 114.554 -0.128 0.000 2.956 20 T HA 0.671 5.021 4.350 0.001 0.000 0.312 20 T C -1.092 173.544 174.700 -0.107 0.000 1.151 20 T CA -0.386 61.639 62.100 -0.126 0.000 1.024 20 T CB 1.424 70.247 68.868 -0.074 0.000 1.140 20 T HN 0.620 nan 8.240 nan 0.000 0.473 21 M N 1.921 121.445 119.600 -0.126 0.000 2.386 21 M HA 0.488 4.969 4.480 0.001 0.000 0.293 21 M C -0.482 175.891 176.300 0.122 0.000 1.120 21 M CA -0.732 54.551 55.300 -0.027 0.000 0.909 21 M CB 2.526 35.073 32.600 -0.089 0.000 1.661 21 M HN 0.403 nan 8.290 nan 0.000 0.452 22 S N 1.115 116.930 115.700 0.192 0.000 2.554 22 S HA 0.569 5.040 4.470 0.001 0.000 0.278 22 S C -1.027 173.797 174.600 0.374 0.000 1.242 22 S CA -0.694 57.660 58.200 0.257 0.000 1.051 22 S CB 1.349 64.645 63.200 0.159 0.000 0.986 22 S HN 0.816 nan 8.310 nan 0.000 0.502 23 c N 4.358 123.199 118.600 0.401 0.000 2.505 23 c HA 0.644 5.215 4.570 0.001 0.000 0.342 23 c C -0.675 173.571 174.090 0.260 0.000 1.121 23 c CA -0.750 55.745 56.329 0.276 0.000 1.306 23 c CB -0.061 42.499 42.510 0.085 0.000 1.897 23 c HN 0.987 nan 8.230 nan 0.000 0.446 24 K N 3.811 124.318 120.400 0.179 0.000 2.259 24 K HA 0.751 5.071 4.320 0.001 0.000 0.252 24 K C -0.170 176.510 176.600 0.134 0.000 0.936 24 K CA -0.075 56.315 56.287 0.171 0.000 0.810 24 K CB 1.676 34.247 32.500 0.118 0.000 1.143 24 K HN 0.866 nan 8.250 nan 0.000 0.427 25 S N 0.791 116.584 115.700 0.155 0.000 2.578 25 S HA 0.161 4.632 4.470 0.001 0.000 0.301 25 S C 0.820 175.468 174.600 0.080 0.000 1.091 25 S CA -0.496 57.766 58.200 0.104 0.000 1.032 25 S CB 1.638 64.910 63.200 0.120 0.000 1.064 25 S HN 0.671 nan 8.310 nan 0.000 0.508 26 S N 1.236 116.968 115.700 0.053 0.000 2.489 26 S HA -0.025 4.445 4.470 0.001 0.000 0.228 26 S C 1.438 176.061 174.600 0.037 0.000 0.995 26 S CA 0.736 58.960 58.200 0.041 0.000 0.934 26 S CB -0.823 62.395 63.200 0.030 0.000 0.771 26 S HN 1.152 nan 8.310 nan 0.000 0.522 27 R N -0.009 120.457 120.500 -0.057 0.000 3.594 27 R HA -0.250 4.091 4.340 0.001 0.000 0.317 27 R C 1.171 177.457 176.300 -0.023 0.000 0.681 27 R CA 2.420 58.504 56.100 -0.028 0.000 1.656 27 R CB -2.696 27.600 30.300 -0.006 0.000 1.720 27 R HN 0.683 nan 8.270 nan 0.000 0.480 28 T N -2.466 112.073 114.554 -0.026 0.000 3.054 28 T HA 0.351 4.701 4.350 0.001 0.000 0.255 28 T C 0.632 175.290 174.700 -0.070 0.000 1.035 28 T CA 0.369 62.449 62.100 -0.034 0.000 0.941 28 T CB 0.110 68.989 68.868 0.018 0.000 1.026 28 T HN 0.515 nan 8.240 nan 0.000 0.533 29 R N 0.655 121.118 120.500 -0.061 0.000 3.863 29 R HA -0.138 4.202 4.340 0.001 0.000 0.313 29 R C -0.692 175.580 176.300 -0.047 0.000 1.202 29 R CA 0.898 56.966 56.100 -0.053 0.000 0.852 29 R CB -1.766 28.506 30.300 -0.047 0.000 1.292 29 R HN 0.528 nan 8.270 nan 0.000 0.519 30 K N 0.737 121.113 120.400 -0.040 0.000 2.203 30 K HA 0.317 4.638 4.320 0.001 0.000 0.251 30 K C -0.424 176.267 176.600 0.153 0.000 0.944 30 K CA -0.976 55.322 56.287 0.018 0.000 0.829 30 K CB 1.097 33.496 32.500 -0.167 0.000 1.125 30 K HN -0.016 nan 8.250 nan 0.000 0.430 31 N N 1.658 120.515 118.700 0.260 0.000 2.414 31 N HA 0.101 4.841 4.740 0.001 0.000 0.256 31 N C -1.000 174.787 175.510 0.463 0.000 1.029 31 N CA -0.311 52.928 53.050 0.315 0.000 0.948 31 N CB 0.300 39.047 38.487 0.432 0.000 1.102 31 N HN 0.461 nan 8.380 nan 0.000 0.496 32 Y N 2.413 122.779 120.300 0.110 0.000 2.724 32 Y HA 0.151 4.702 4.550 0.001 0.000 0.354 32 Y C -0.036 175.822 175.900 -0.069 0.000 1.270 32 Y CA -0.741 57.419 58.100 0.100 0.000 1.902 32 Y CB 0.003 38.507 38.460 0.073 0.000 1.981 32 Y HN 0.389 nan 8.280 nan 0.000 0.428 33 L N 1.667 122.882 121.223 -0.014 0.000 2.365 33 L HA 0.902 5.243 4.340 0.001 0.000 0.273 33 L C -0.963 175.784 176.870 -0.206 0.000 1.000 33 L CA -0.399 54.253 54.840 -0.312 0.000 0.819 33 L CB 1.564 43.083 42.059 -0.901 0.000 1.284 33 L HN 0.213 nan 8.230 nan 0.000 0.418 34 A N 3.288 125.961 122.820 -0.246 0.000 2.454 34 A HA 0.785 5.105 4.320 0.001 0.000 0.302 34 A C -2.180 175.277 177.584 -0.211 0.000 1.079 34 A CA -0.483 51.473 52.037 -0.136 0.000 0.731 34 A CB 0.907 19.894 19.000 -0.022 0.000 1.299 34 A HN 0.737 nan 8.150 nan 0.000 0.413 35 W N 0.214 121.483 121.300 -0.053 0.000 2.587 35 W HA 0.663 5.324 4.660 0.001 0.000 0.324 35 W C -1.258 175.193 176.519 -0.113 0.000 1.040 35 W CA 0.056 57.439 57.345 0.064 0.000 1.222 35 W CB 1.571 31.074 29.460 0.072 0.000 1.381 35 W HN 0.593 nan 8.180 nan 0.000 0.483 36 Y N 1.404 121.956 120.300 0.421 0.000 2.446 36 Y HA 0.322 4.872 4.550 0.001 0.000 0.345 36 Y C 0.012 176.036 175.900 0.207 0.000 0.984 36 Y CA -1.389 56.872 58.100 0.268 0.000 1.058 36 Y CB 1.995 40.601 38.460 0.242 0.000 1.220 36 Y HN 0.288 nan 8.280 nan 0.000 0.455 37 Q N 3.192 123.071 119.800 0.132 0.000 2.314 37 Q HA 0.312 4.652 4.340 0.001 0.000 0.259 37 Q C -1.305 174.630 176.000 -0.108 0.000 0.951 37 Q CA -0.708 54.977 55.803 -0.198 0.000 0.909 37 Q CB 1.312 29.872 28.738 -0.297 0.000 1.236 37 Q HN 0.782 nan 8.270 nan 0.000 0.444 38 Q N 4.168 123.880 119.800 -0.147 0.000 2.363 38 Q HA 0.307 4.648 4.340 0.001 0.000 0.265 38 Q C -1.287 174.658 176.000 -0.091 0.000 1.032 38 Q CA -0.468 55.307 55.803 -0.045 0.000 0.746 38 Q CB 1.184 29.975 28.738 0.088 0.000 1.237 38 Q HN 0.514 nan 8.270 nan 0.000 0.475 39 K N 3.663 124.020 120.400 -0.071 0.000 2.118 39 K HA 0.408 4.728 4.320 0.001 0.000 0.264 39 K C -2.438 174.152 176.600 -0.016 0.000 1.000 39 K CA -1.856 54.403 56.287 -0.047 0.000 0.929 39 K CB 0.525 33.005 32.500 -0.033 0.000 1.021 39 K HN 0.396 nan 8.250 nan 0.000 0.463 40 P HA -0.076 nan 4.420 nan 0.000 0.264 40 P C 0.458 177.763 177.300 0.008 0.000 1.183 40 P CA 0.816 63.924 63.100 0.013 0.000 0.763 40 P CB 0.339 32.054 31.700 0.025 0.000 0.807 41 G N 1.390 110.195 108.800 0.009 0.000 2.166 41 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 41 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 41 G C -0.006 174.891 174.900 -0.006 0.000 0.986 41 G CA 0.014 45.116 45.100 0.003 0.000 0.683 41 G HN 0.602 nan 8.290 nan 0.000 0.527 42 Q N -0.521 119.273 119.800 -0.010 0.000 2.458 42 Q HA 0.640 4.981 4.340 0.001 0.000 0.282 42 Q C -0.183 175.802 176.000 -0.025 0.000 1.106 42 Q CA -0.622 55.172 55.803 -0.016 0.000 0.814 42 Q CB 1.804 30.534 28.738 -0.015 0.000 1.425 42 Q HN 0.240 nan 8.270 nan 0.000 0.437 43 S N 1.725 117.408 115.700 -0.027 0.000 2.617 43 S HA 0.370 4.841 4.470 0.001 0.000 0.269 43 S C -2.300 172.285 174.600 -0.025 0.000 1.292 43 S CA -0.994 57.182 58.200 -0.040 0.000 1.010 43 S CB 0.222 63.401 63.200 -0.036 0.000 0.944 43 S HN 0.363 nan 8.310 nan 0.000 0.536 44 P HA 0.209 nan 4.420 nan 0.000 0.269 44 P C -0.736 176.631 177.300 0.111 0.000 1.209 44 P CA -0.192 62.925 63.100 0.029 0.000 0.776 44 P CB 0.361 32.020 31.700 -0.070 0.000 0.876 45 K N 2.723 123.218 120.400 0.157 0.000 2.471 45 K HA 0.378 4.698 4.320 0.001 0.000 0.252 45 K C -1.108 175.546 176.600 0.090 0.000 0.938 45 K CA -1.008 55.344 56.287 0.108 0.000 0.796 45 K CB 1.107 33.614 32.500 0.010 0.000 1.161 45 K HN 0.271 nan 8.250 nan 0.000 0.425 46 L N 5.651 126.881 121.223 0.011 0.000 2.455 46 L HA 0.147 4.488 4.340 0.001 0.000 0.272 46 L C -0.176 176.578 176.870 -0.193 0.000 1.174 46 L CA 0.562 55.215 54.840 -0.312 0.000 0.869 46 L CB 0.444 42.347 42.059 -0.261 0.000 1.130 46 L HN 0.895 nan 8.230 nan 0.000 0.474 47 L N 4.881 125.977 121.223 -0.211 0.000 2.541 47 L HA 0.336 4.677 4.340 0.001 0.000 0.187 47 L C 0.050 176.864 176.870 -0.094 0.000 1.098 47 L CA -0.098 54.654 54.840 -0.145 0.000 0.846 47 L CB 0.065 42.020 42.059 -0.172 0.000 1.151 47 L HN 0.443 nan 8.230 nan 0.000 0.492 48 I N -0.255 120.292 120.570 -0.038 0.000 2.569 48 I HA 0.328 4.499 4.170 0.001 0.000 0.296 48 I C -1.033 175.071 176.117 -0.021 0.000 1.028 48 I CA -0.604 60.676 61.300 -0.035 0.000 1.082 48 I CB 1.767 39.857 38.000 0.149 0.000 1.264 48 I HN 0.086 nan 8.210 nan 0.000 0.429 49 Y N 1.389 121.639 120.300 -0.084 0.000 2.638 49 Y HA 0.545 5.096 4.550 0.001 0.000 0.339 49 Y C -0.704 175.188 175.900 -0.013 0.000 1.084 49 Y CA -1.358 56.633 58.100 -0.183 0.000 1.068 49 Y CB 0.781 38.975 38.460 -0.443 0.000 1.294 49 Y HN 0.557 nan 8.280 nan 0.000 0.480 50 W N 1.196 122.636 121.300 0.233 0.000 5.271 50 W HA -0.295 4.366 4.660 0.001 0.000 0.364 50 W C 1.143 177.745 176.519 0.139 0.000 1.342 50 W CA 2.388 59.837 57.345 0.173 0.000 0.899 50 W CB -2.028 27.552 29.460 0.200 0.000 2.450 50 W HN 1.614 nan 8.180 nan 0.000 1.508 51 A N -2.366 120.629 122.820 0.291 0.000 2.617 51 A HA -0.408 3.912 4.320 0.001 0.000 0.236 51 A C 1.623 179.391 177.584 0.306 0.000 0.551 51 A CA 3.864 56.089 52.037 0.313 0.000 1.144 51 A CB -1.992 17.285 19.000 0.461 0.000 1.384 51 A HN 1.410 nan 8.150 nan 0.000 0.694 52 S N -2.514 113.321 115.700 0.226 0.000 2.817 52 S HA 0.430 4.901 4.470 0.001 0.000 0.262 52 S C 0.279 174.901 174.600 0.036 0.000 1.051 52 S CA 0.905 59.189 58.200 0.140 0.000 1.185 52 S CB 0.181 63.468 63.200 0.145 0.000 1.152 52 S HN 0.887 nan 8.310 nan 0.000 0.653 53 T N 3.383 117.904 114.554 -0.054 0.000 2.817 53 T HA 0.352 4.702 4.350 0.001 0.000 0.293 53 T C -0.181 174.227 174.700 -0.487 0.000 0.964 53 T CA -0.301 61.640 62.100 -0.264 0.000 1.085 53 T CB 0.901 69.564 68.868 -0.342 0.000 0.921 53 T HN 0.299 nan 8.240 nan 0.000 0.502 54 R N 2.452 122.783 120.500 -0.282 0.000 2.298 54 R HA 0.194 4.534 4.340 0.001 0.000 0.310 54 R C 0.186 176.355 176.300 -0.218 0.000 1.068 54 R CA -0.557 55.423 56.100 -0.201 0.000 0.957 54 R CB 0.554 30.817 30.300 -0.062 0.000 1.003 54 R HN 0.584 nan 8.270 nan 0.000 0.454 55 E N 2.353 122.468 120.200 -0.142 0.000 2.366 55 E HA 0.060 4.411 4.350 0.001 0.000 0.266 55 E C -0.766 175.852 176.600 0.030 0.000 1.051 55 E CA -0.055 56.371 56.400 0.043 0.000 0.884 55 E CB 0.967 30.721 29.700 0.089 0.000 1.006 55 E HN 0.512 nan 8.360 nan 0.000 0.417 56 S N 2.298 118.032 115.700 0.057 0.000 2.554 56 S HA 0.280 4.751 4.470 0.001 0.000 0.290 56 S C 1.206 175.818 174.600 0.021 0.000 1.309 56 S CA 0.714 58.935 58.200 0.034 0.000 1.047 56 S CB 0.131 63.349 63.200 0.031 0.000 0.828 56 S HN 0.980 nan 8.310 nan 0.000 0.509 57 G N 0.954 109.767 108.800 0.022 0.000 2.245 57 G HA2 -0.274 3.686 3.960 0.001 0.000 0.264 57 G HA3 -0.274 3.686 3.960 0.001 0.000 0.264 57 G C 0.183 175.100 174.900 0.028 0.000 0.985 57 G CA 0.224 45.336 45.100 0.021 0.000 0.625 57 G HN 0.779 nan 8.290 nan 0.000 0.536 58 V N 2.909 122.839 119.914 0.026 0.000 2.530 58 V HA 0.421 4.542 4.120 0.001 0.000 0.282 58 V C -1.171 174.988 176.094 0.109 0.000 1.048 58 V CA -1.189 61.138 62.300 0.044 0.000 0.997 58 V CB 1.215 33.035 31.823 -0.004 0.000 0.987 58 V HN 0.170 nan 8.190 nan 0.000 0.477 59 P HA 0.132 nan 4.420 nan 0.000 0.269 59 P C 0.358 177.755 177.300 0.161 0.000 1.215 59 P CA -0.249 62.956 63.100 0.175 0.000 0.780 59 P CB 0.553 32.383 31.700 0.217 0.000 0.898 60 D N 1.383 121.820 120.400 0.061 0.000 2.218 60 D HA -0.130 4.510 4.640 0.001 0.000 0.204 60 D C 1.766 178.051 176.300 -0.025 0.000 0.976 60 D CA 1.129 55.142 54.000 0.022 0.000 0.853 60 D CB -0.131 40.667 40.800 -0.003 0.000 0.939 60 D HN 0.362 nan 8.370 nan 0.000 0.481 61 R N -0.239 120.197 120.500 -0.108 0.000 2.119 61 R HA -0.117 4.223 4.340 0.001 0.000 0.246 61 R C 0.546 176.639 176.300 -0.344 0.000 1.146 61 R CA 0.735 56.655 56.100 -0.299 0.000 0.962 61 R CB -0.313 29.665 30.300 -0.536 0.000 0.863 61 R HN 0.141 nan 8.270 nan 0.000 0.442 62 F N 0.147 120.058 119.950 -0.065 0.000 2.456 62 F HA 0.183 4.711 4.527 0.001 0.000 0.358 62 F C 0.429 176.171 175.800 -0.096 0.000 1.095 62 F CA 0.208 58.151 58.000 -0.096 0.000 1.216 62 F CB 1.269 40.229 39.000 -0.066 0.000 1.125 62 F HN -0.180 nan 8.300 nan 0.000 0.549 63 T N 1.570 116.141 114.554 0.028 0.000 2.916 63 T HA 0.667 5.018 4.350 0.001 0.000 0.305 63 T C -0.213 174.458 174.700 -0.049 0.000 1.119 63 T CA -0.909 61.186 62.100 -0.008 0.000 1.008 63 T CB 1.893 70.744 68.868 -0.029 0.000 1.129 63 T HN 0.822 nan 8.240 nan 0.000 0.480 64 G N 0.839 109.646 108.800 0.011 0.000 2.537 64 G HA2 0.778 4.738 3.960 0.001 0.000 0.308 64 G HA3 0.778 4.738 3.960 0.001 0.000 0.308 64 G C -0.974 174.008 174.900 0.138 0.000 1.237 64 G CA -0.712 44.434 45.100 0.076 0.000 0.968 64 G HN 1.068 nan 8.290 nan 0.000 0.481 65 S N -1.408 114.426 115.700 0.223 0.000 2.565 65 S HA 0.898 5.368 4.470 0.001 0.000 0.274 65 S C -0.346 174.406 174.600 0.254 0.000 1.144 65 S CA 0.063 58.379 58.200 0.193 0.000 0.849 65 S CB 1.539 64.794 63.200 0.092 0.000 1.103 65 S HN 2.638 nan 8.310 nan 0.000 0.455 66 G N 0.065 108.948 108.800 0.137 0.000 2.339 66 G HA2 0.473 4.434 3.960 0.001 0.000 0.381 66 G HA3 0.473 4.434 3.960 0.001 0.000 0.381 66 G C -0.944 173.800 174.900 -0.260 0.000 1.400 66 G CA -0.038 44.988 45.100 -0.124 0.000 1.002 66 G HN 1.689 nan 8.290 nan 0.000 0.633 67 S N -1.443 113.863 115.700 -0.656 0.000 2.570 67 S HA 0.802 5.272 4.470 0.001 0.000 0.270 67 S C 1.155 175.481 174.600 -0.457 0.000 1.149 67 S CA 1.279 59.264 58.200 -0.358 0.000 0.837 67 S CB 1.075 64.199 63.200 -0.127 0.000 1.124 67 S HN 2.877 nan 8.310 nan 0.000 0.465 68 G N 2.329 111.079 108.800 -0.084 0.000 3.581 68 G HA2 -0.376 3.585 3.960 0.001 0.000 0.336 68 G HA3 -0.376 3.585 3.960 0.001 0.000 0.336 68 G C 0.900 175.863 174.900 0.104 0.000 1.259 68 G CA 2.027 47.130 45.100 0.005 0.000 1.001 68 G HN 1.941 nan 8.290 nan 0.000 0.662 69 T N -2.411 112.124 114.554 -0.031 0.000 3.087 69 T HA 0.496 4.847 4.350 0.001 0.000 0.283 69 T C -0.255 174.479 174.700 0.056 0.000 0.956 69 T CA 0.947 63.129 62.100 0.136 0.000 0.894 69 T CB 0.841 69.759 68.868 0.084 0.000 1.160 69 T HN 0.410 nan 8.240 nan 0.000 0.532 70 D N 0.761 120.955 120.400 -0.344 0.000 2.375 70 D HA 0.702 5.343 4.640 0.001 0.000 0.247 70 D C -1.233 174.697 176.300 -0.616 0.000 1.061 70 D CA -0.216 53.633 54.000 -0.252 0.000 0.834 70 D CB 1.303 42.010 40.800 -0.156 0.000 1.247 70 D HN 0.232 nan 8.370 nan 0.000 0.489 71 F N 0.062 120.105 119.950 0.155 0.000 2.619 71 F HA 0.580 5.107 4.527 0.001 0.000 0.308 71 F C -0.060 175.959 175.800 0.366 0.000 1.097 71 F CA -0.703 57.446 58.000 0.248 0.000 0.953 71 F CB 2.430 41.581 39.000 0.252 0.000 1.287 71 F HN -0.030 nan 8.300 nan 0.000 0.446 72 T N 2.729 117.599 114.554 0.527 0.000 2.912 72 T HA 0.566 4.917 4.350 0.001 0.000 0.299 72 T C -1.724 172.980 174.700 0.007 0.000 1.052 72 T CA -0.514 61.759 62.100 0.289 0.000 0.996 72 T CB 2.035 70.968 68.868 0.109 0.000 1.070 72 T HN 0.467 nan 8.240 nan 0.000 0.465 73 L N 2.762 123.669 121.223 -0.526 0.000 2.296 73 L HA 0.718 5.058 4.340 0.001 0.000 0.286 73 L C -0.510 176.081 176.870 -0.465 0.000 1.023 73 L CA 0.236 54.539 54.840 -0.895 0.000 0.812 73 L CB 1.411 42.361 42.059 -1.849 0.000 1.223 73 L HN 0.672 nan 8.230 nan 0.000 0.421 74 T N 6.474 120.843 114.554 -0.309 0.000 2.812 74 T HA 0.564 4.915 4.350 0.001 0.000 0.282 74 T C -0.267 174.300 174.700 -0.221 0.000 0.990 74 T CA -0.149 61.818 62.100 -0.222 0.000 0.960 74 T CB 0.786 69.567 68.868 -0.144 0.000 0.948 74 T HN 0.412 nan 8.240 nan 0.000 0.438 75 I N 3.136 123.544 120.570 -0.270 0.000 2.306 75 I HA 0.184 4.355 4.170 0.001 0.000 0.288 75 I C 1.752 177.697 176.117 -0.286 0.000 1.036 75 I CA -0.569 60.501 61.300 -0.383 0.000 1.221 75 I CB 1.428 39.144 38.000 -0.473 0.000 1.385 75 I HN 0.748 nan 8.210 nan 0.000 0.472 76 S N 3.240 118.787 115.700 -0.256 0.000 2.383 76 S HA -0.151 4.319 4.470 0.001 0.000 0.229 76 S C 1.043 175.546 174.600 -0.161 0.000 1.030 76 S CA 1.017 59.112 58.200 -0.174 0.000 1.002 76 S CB -0.032 63.084 63.200 -0.141 0.000 0.829 76 S HN 0.628 nan 8.310 nan 0.000 0.467 77 S N 1.401 116.985 115.700 -0.195 0.000 2.381 77 S HA 0.456 4.926 4.470 0.001 0.000 0.193 77 S C -0.365 174.132 174.600 -0.171 0.000 1.287 77 S CA -0.550 57.559 58.200 -0.152 0.000 1.199 77 S CB 0.447 63.577 63.200 -0.116 0.000 1.214 77 S HN 0.931 nan 8.310 nan 0.000 0.444 78 V N 2.880 122.698 119.914 -0.161 0.000 2.814 78 V HA 0.409 4.529 4.120 0.001 0.000 0.307 78 V C -0.015 176.023 176.094 -0.094 0.000 1.089 78 V CA 0.286 62.500 62.300 -0.143 0.000 1.212 78 V CB 0.360 32.126 31.823 -0.095 0.000 0.912 78 V HN 0.798 nan 8.190 nan 0.000 0.497 79 Q N 3.017 122.777 119.800 -0.066 0.000 2.248 79 Q HA 0.759 5.099 4.340 0.001 0.000 0.263 79 Q C 1.056 177.054 176.000 -0.003 0.000 1.007 79 Q CA 0.031 55.816 55.803 -0.029 0.000 0.877 79 Q CB 1.764 30.495 28.738 -0.010 0.000 1.315 79 Q HN 0.999 nan 8.270 nan 0.000 0.454 80 A N 1.476 124.288 122.820 -0.013 0.000 2.070 80 A HA -0.182 4.139 4.320 0.001 0.000 0.220 80 A C 1.114 178.703 177.584 0.008 0.000 1.159 80 A CA 1.664 53.691 52.037 -0.016 0.000 0.656 80 A CB -0.320 18.659 19.000 -0.036 0.000 0.800 80 A HN 0.807 nan 8.150 nan 0.000 0.453 81 E N 0.560 120.777 120.200 0.029 0.000 2.427 81 E HA -0.048 4.302 4.350 0.001 0.000 0.196 81 E C 0.349 177.005 176.600 0.093 0.000 1.028 81 E CA 0.815 57.245 56.400 0.049 0.000 0.864 81 E CB -0.109 29.625 29.700 0.056 0.000 0.813 81 E HN 0.492 nan 8.360 nan 0.000 0.514 82 D N 0.152 120.630 120.400 0.131 0.000 2.324 82 D HA 0.011 4.651 4.640 0.001 0.000 0.235 82 D C -0.365 176.072 176.300 0.229 0.000 1.095 82 D CA -0.011 54.136 54.000 0.245 0.000 0.871 82 D CB -0.089 40.885 40.800 0.289 0.000 0.906 82 D HN 0.091 nan 8.370 nan 0.000 0.522 83 L N 1.105 122.400 121.223 0.120 0.000 2.628 83 L HA 0.240 4.580 4.340 0.001 0.000 0.274 83 L C 0.598 177.500 176.870 0.053 0.000 1.209 83 L CA 0.331 55.225 54.840 0.090 0.000 0.930 83 L CB -0.445 41.633 42.059 0.033 0.000 1.183 83 L HN 0.050 nan 8.230 nan 0.000 0.492 84 A N 2.840 125.689 122.820 0.049 0.000 2.550 84 A HA 0.604 4.924 4.320 0.001 0.000 0.295 84 A C -1.361 176.150 177.584 -0.121 0.000 1.001 84 A CA -0.755 51.200 52.037 -0.137 0.000 0.660 84 A CB 0.452 19.183 19.000 -0.448 0.000 1.308 84 A HN 0.171 nan 8.150 nan 0.000 0.426 85 V N 1.110 120.922 119.914 -0.170 0.000 2.498 85 V HA 0.426 4.546 4.120 0.001 0.000 0.279 85 V C -0.894 175.012 176.094 -0.313 0.000 1.048 85 V CA 0.041 62.238 62.300 -0.172 0.000 0.967 85 V CB 0.662 32.359 31.823 -0.210 0.000 0.988 85 V HN 0.674 nan 8.190 nan 0.000 0.473 86 Y N 3.856 124.094 120.300 -0.104 0.000 2.331 86 Y HA 0.546 5.097 4.550 0.001 0.000 0.338 86 Y C -0.369 175.596 175.900 0.109 0.000 0.976 86 Y CA -0.426 57.727 58.100 0.089 0.000 1.137 86 Y CB 1.205 39.756 38.460 0.151 0.000 1.172 86 Y HN 0.528 nan 8.280 nan 0.000 0.478 87 Y N 2.461 123.038 120.300 0.460 0.000 2.360 87 Y HA 0.464 5.015 4.550 0.001 0.000 0.337 87 Y C 0.473 176.584 175.900 0.352 0.000 1.039 87 Y CA -1.122 57.198 58.100 0.367 0.000 1.109 87 Y CB 1.115 39.724 38.460 0.248 0.000 1.201 87 Y HN 0.725 nan 8.280 nan 0.000 0.458 88 c N 2.571 121.250 118.600 0.131 0.000 2.335 88 c HA 0.829 5.399 4.570 0.001 0.000 0.363 88 c C -0.591 173.445 174.090 -0.090 0.000 1.198 88 c CA -0.984 55.097 56.329 -0.413 0.000 2.279 88 c CB 1.094 42.965 42.510 -1.065 0.000 2.334 88 c HN 0.937 nan 8.230 nan 0.000 0.559 89 K N 1.778 122.032 120.400 -0.244 0.000 2.565 89 K HA 0.346 4.666 4.320 0.001 0.000 0.251 89 K C -1.201 175.206 176.600 -0.321 0.000 0.956 89 K CA -0.015 56.064 56.287 -0.347 0.000 0.809 89 K CB 1.748 33.895 32.500 -0.588 0.000 1.267 89 K HN 0.991 nan 8.250 nan 0.000 0.438 90 Q N 1.203 120.829 119.800 -0.290 0.000 2.230 90 Q HA 0.404 4.744 4.340 0.001 0.000 0.248 90 Q C -0.228 175.679 176.000 -0.154 0.000 0.915 90 Q CA -0.196 55.492 55.803 -0.192 0.000 0.900 90 Q CB 1.690 30.347 28.738 -0.135 0.000 1.229 90 Q HN 0.464 nan 8.270 nan 0.000 0.439 91 S N 0.447 116.129 115.700 -0.030 0.000 3.073 91 S HA 0.184 4.654 4.470 0.001 0.000 0.252 91 S C 0.071 174.789 174.600 0.196 0.000 0.953 91 S CA -0.393 57.820 58.200 0.021 0.000 1.105 91 S CB -0.273 62.912 63.200 -0.025 0.000 1.070 91 S HN 0.647 nan 8.310 nan 0.000 0.574 92 N N 2.996 121.783 118.700 0.146 0.000 2.416 92 N HA 0.095 4.835 4.740 0.001 0.000 0.177 92 N C 0.002 175.530 175.510 0.030 0.000 1.036 92 N CA 0.529 53.625 53.050 0.076 0.000 0.901 92 N CB -0.039 38.413 38.487 -0.058 0.000 0.976 92 N HN 0.752 nan 8.380 nan 0.000 0.444 93 N N 0.282 118.993 118.700 0.020 0.000 2.594 93 N HA 0.176 4.917 4.740 0.001 0.000 0.280 93 N C -0.384 175.122 175.510 -0.008 0.000 1.156 93 N CA -0.283 52.769 53.050 0.004 0.000 0.831 93 N CB 0.585 39.067 38.487 -0.008 0.000 1.379 93 N HN -0.058 nan 8.380 nan 0.000 0.536 94 L N 0.390 121.612 121.223 -0.002 0.000 6.780 94 L HA -0.370 3.971 4.340 0.001 0.000 0.053 94 L C -0.493 176.346 176.870 -0.051 0.000 1.778 94 L CA 1.156 55.984 54.840 -0.020 0.000 1.657 94 L CB -0.839 41.207 42.059 -0.022 0.000 2.738 94 L HN 0.617 nan 8.230 nan 0.000 1.065 95 R N -1.012 119.437 120.500 -0.084 0.000 2.604 95 R HA 0.666 5.007 4.340 0.001 0.000 0.281 95 R C -1.461 174.727 176.300 -0.187 0.000 1.020 95 R CA -0.337 55.658 56.100 -0.175 0.000 0.899 95 R CB 2.191 32.350 30.300 -0.236 0.000 1.205 95 R HN 0.493 nan 8.270 nan 0.000 0.450 96 T N 1.946 116.341 114.554 -0.265 0.000 2.991 96 T HA 0.507 4.858 4.350 0.001 0.000 0.303 96 T C -0.876 173.650 174.700 -0.289 0.000 1.015 96 T CA -0.663 61.327 62.100 -0.183 0.000 1.007 96 T CB 0.715 69.537 68.868 -0.078 0.000 1.034 96 T HN 0.181 nan 8.240 nan 0.000 0.446 97 F N 1.268 121.173 119.950 -0.074 0.000 2.378 97 F HA 0.642 5.169 4.527 0.001 0.000 0.325 97 F C 1.425 177.232 175.800 0.011 0.000 1.097 97 F CA -0.251 57.713 58.000 -0.060 0.000 1.079 97 F CB 0.802 39.721 39.000 -0.134 0.000 1.240 97 F HN 0.735 nan 8.300 nan 0.000 0.519 98 G N -0.083 108.882 108.800 0.274 0.000 2.580 98 G HA2 0.393 4.354 3.960 0.001 0.000 0.278 98 G HA3 0.393 4.354 3.960 0.001 0.000 0.278 98 G C 0.906 176.003 174.900 0.329 0.000 1.212 98 G CA -0.361 44.871 45.100 0.221 0.000 0.939 98 G HN 0.912 nan 8.290 nan 0.000 0.513 99 G N -1.364 107.570 108.800 0.223 0.000 2.848 99 G HA2 0.463 4.423 3.960 0.001 0.000 0.208 99 G HA3 0.463 4.423 3.960 0.001 0.000 0.208 99 G C 1.001 175.996 174.900 0.158 0.000 1.152 99 G CA 0.940 46.171 45.100 0.217 0.000 0.789 99 G HN 1.949 nan 8.290 nan 0.000 0.531 100 G N -1.449 107.369 108.800 0.030 0.000 2.767 100 G HA2 0.043 4.003 3.960 0.001 0.000 0.686 100 G HA3 0.043 4.003 3.960 0.001 0.000 0.686 100 G C -0.462 174.362 174.900 -0.127 0.000 1.213 100 G CA -0.325 44.538 45.100 -0.395 0.000 0.803 100 G HN 0.551 nan 8.290 nan 0.000 0.603 101 T N 2.627 117.152 114.554 -0.048 0.000 2.791 101 T HA 0.473 4.823 4.350 0.001 0.000 0.288 101 T C 0.447 175.191 174.700 0.073 0.000 0.999 101 T CA -0.515 61.619 62.100 0.056 0.000 0.952 101 T CB 1.352 70.299 68.868 0.132 0.000 0.938 101 T HN 0.691 nan 8.240 nan 0.000 0.444 102 K N 3.929 124.358 120.400 0.049 0.000 2.316 102 K HA 0.357 4.677 4.320 0.001 0.000 0.289 102 K C -0.662 176.008 176.600 0.117 0.000 1.070 102 K CA -0.706 55.624 56.287 0.071 0.000 0.928 102 K CB 0.366 32.892 32.500 0.042 0.000 1.039 102 K HN 0.336 nan 8.250 nan 0.000 0.480 103 L N 4.399 125.733 121.223 0.184 0.000 2.275 103 L HA 0.328 4.668 4.340 0.001 0.000 0.288 103 L C -0.871 176.087 176.870 0.147 0.000 1.046 103 L CA 0.289 55.233 54.840 0.174 0.000 0.805 103 L CB 1.194 43.407 42.059 0.256 0.000 1.193 103 L HN 0.677 nan 8.230 nan 0.000 0.426 104 E N 4.643 124.918 120.200 0.126 0.000 2.263 104 E HA 0.485 4.835 4.350 0.001 0.000 0.264 104 E C -1.080 175.590 176.600 0.116 0.000 0.923 104 E CA -0.994 55.490 56.400 0.140 0.000 0.802 104 E CB 2.146 31.963 29.700 0.196 0.000 1.228 104 E HN 0.402 nan 8.360 nan 0.000 0.417 105 I N 2.213 122.839 120.570 0.093 0.000 2.331 105 I HA 0.219 4.390 4.170 0.001 0.000 0.292 105 I C 0.286 176.409 176.117 0.009 0.000 0.998 105 I CA -0.472 60.845 61.300 0.028 0.000 1.267 105 I CB 0.917 38.898 38.000 -0.032 0.000 1.386 105 I HN 0.336 nan 8.210 nan 0.000 0.476 106 K N 6.223 126.617 120.400 -0.011 0.000 2.185 106 K HA 0.527 4.847 4.320 0.001 0.000 0.271 106 K C -0.156 176.250 176.600 -0.323 0.000 1.013 106 K CA -0.462 55.777 56.287 -0.081 0.000 0.943 106 K CB 1.266 33.795 32.500 0.049 0.000 0.998 106 K HN 0.622 nan 8.250 nan 0.000 0.468 107 R N -0.135 119.973 120.500 -0.654 0.000 2.734 107 R HA 0.540 4.881 4.340 0.001 0.000 0.271 107 R C -1.383 174.754 176.300 -0.272 0.000 1.021 107 R CA -0.956 54.871 56.100 -0.456 0.000 0.893 107 R CB 0.614 30.617 30.300 -0.496 0.000 1.244 107 R HN 0.518 nan 8.270 nan 0.000 0.464 108 A N 1.217 123.981 122.820 -0.094 0.000 2.555 108 A HA 0.138 4.458 4.320 0.001 0.000 0.233 108 A C -0.530 177.135 177.584 0.135 0.000 1.060 108 A CA 0.301 52.355 52.037 0.028 0.000 0.759 108 A CB -0.312 18.702 19.000 0.023 0.000 0.995 108 A HN 0.680 nan 8.150 nan 0.000 0.506 109 D N 0.295 120.820 120.400 0.209 0.000 2.423 109 D HA 0.466 5.106 4.640 0.001 0.000 0.238 109 D C 0.118 176.571 176.300 0.254 0.000 1.142 109 D CA 1.620 55.800 54.000 0.300 0.000 0.884 109 D CB 0.889 41.806 40.800 0.196 0.000 1.199 109 D HN 0.833 nan 8.370 nan 0.000 0.438 110 A N 0.851 123.876 122.820 0.340 0.000 2.465 110 A HA 0.653 4.973 4.320 0.001 0.000 0.292 110 A C -0.510 177.240 177.584 0.276 0.000 1.041 110 A CA -0.669 51.520 52.037 0.254 0.000 0.718 110 A CB 1.254 20.373 19.000 0.198 0.000 1.266 110 A HN 0.554 nan 8.150 nan 0.000 0.403 111 A N 3.751 126.683 122.820 0.187 0.000 2.386 111 A HA 0.745 5.066 4.320 0.001 0.000 0.248 111 A C -2.222 175.388 177.584 0.043 0.000 1.082 111 A CA -1.190 50.911 52.037 0.107 0.000 0.789 111 A CB -0.296 18.753 19.000 0.083 0.000 1.025 111 A HN 0.596 nan 8.150 nan 0.000 0.490 112 P HA 0.219 nan 4.420 nan 0.000 0.278 112 P C -0.539 176.738 177.300 -0.037 0.000 1.238 112 P CA -0.026 63.059 63.100 -0.025 0.000 0.794 112 P CB 0.812 32.351 31.700 -0.268 0.000 0.955 113 T N 2.095 116.644 114.554 -0.009 0.000 2.728 113 T HA 0.289 4.639 4.350 0.001 0.000 0.296 113 T C 0.252 174.927 174.700 -0.042 0.000 0.940 113 T CA -0.216 61.878 62.100 -0.011 0.000 1.013 113 T CB 0.233 69.118 68.868 0.029 0.000 0.912 113 T HN 0.081 nan 8.240 nan 0.000 0.484 114 V N 3.363 123.244 119.914 -0.056 0.000 2.612 114 V HA 0.691 4.811 4.120 0.001 0.000 0.301 114 V C 0.173 176.241 176.094 -0.042 0.000 1.046 114 V CA -0.593 61.661 62.300 -0.076 0.000 0.946 114 V CB 1.954 33.706 31.823 -0.118 0.000 1.003 114 V HN 0.913 nan 8.190 nan 0.000 0.459 115 S N 3.172 118.853 115.700 -0.032 0.000 2.546 115 S HA 0.638 5.109 4.470 0.001 0.000 0.272 115 S C -0.906 173.529 174.600 -0.275 0.000 1.140 115 S CA -0.383 57.721 58.200 -0.159 0.000 0.920 115 S CB 1.901 65.025 63.200 -0.126 0.000 1.083 115 S HN 0.673 nan 8.310 nan 0.000 0.476 116 I N 2.579 122.908 120.570 -0.403 0.000 2.474 116 I HA 0.642 4.813 4.170 0.001 0.000 0.294 116 I C -1.877 173.932 176.117 -0.514 0.000 1.005 116 I CA -1.032 60.134 61.300 -0.223 0.000 1.113 116 I CB 0.891 38.944 38.000 0.089 0.000 1.289 116 I HN 0.576 nan 8.210 nan 0.000 0.436 117 F N 7.408 127.412 119.950 0.089 0.000 2.496 117 F HA 0.509 5.036 4.527 0.000 0.000 0.341 117 F C -2.262 173.449 175.800 -0.149 0.000 1.134 117 F CA -2.259 55.705 58.000 -0.061 0.000 0.968 117 F CB 1.004 39.983 39.000 -0.034 0.000 1.205 117 F HN 0.247 nan 8.300 nan 0.000 0.436 118 P HA 0.144 nan 4.420 nan 0.000 0.270 118 P C -2.477 174.718 177.300 -0.176 0.000 1.223 118 P CA -0.999 61.836 63.100 -0.442 0.000 0.785 118 P CB 0.012 31.207 31.700 -0.842 0.000 0.923 119 P HA -0.007 nan 4.420 nan 0.000 0.266 119 P C -0.117 177.093 177.300 -0.151 0.000 1.193 119 P CA 0.237 63.188 63.100 -0.247 0.000 0.770 119 P CB 0.075 31.488 31.700 -0.478 0.000 0.836 120 S N 0.533 116.161 115.700 -0.120 0.000 2.580 120 S HA 0.105 4.575 4.470 0.001 0.000 0.274 120 S C 1.447 176.006 174.600 -0.067 0.000 1.329 120 S CA 0.164 58.315 58.200 -0.082 0.000 1.036 120 S CB 0.481 63.634 63.200 -0.077 0.000 0.919 120 S HN 0.491 nan 8.310 nan 0.000 0.515 121 S N 1.794 117.470 115.700 -0.039 0.000 2.399 121 S HA -0.182 4.288 4.470 0.001 0.000 0.231 121 S C 1.341 175.926 174.600 -0.025 0.000 1.022 121 S CA 1.174 59.362 58.200 -0.019 0.000 0.983 121 S CB -0.826 62.372 63.200 -0.004 0.000 0.803 121 S HN 0.808 nan 8.310 nan 0.000 0.480 122 E N 1.583 121.762 120.200 -0.034 0.000 2.065 122 E HA -0.230 4.120 4.350 0.001 0.000 0.201 122 E C 2.267 178.843 176.600 -0.040 0.000 1.016 122 E CA 1.890 58.269 56.400 -0.035 0.000 0.818 122 E CB -0.413 29.263 29.700 -0.041 0.000 0.749 122 E HN 0.768 nan 8.360 nan 0.000 0.453 123 Q N 0.093 119.859 119.800 -0.057 0.000 2.083 123 Q HA -0.106 4.234 4.340 0.001 0.000 0.198 123 Q C 2.237 178.201 176.000 -0.061 0.000 0.969 123 Q CA 0.840 56.603 55.803 -0.067 0.000 0.838 123 Q CB -0.063 28.618 28.738 -0.094 0.000 0.900 123 Q HN 0.308 nan 8.270 nan 0.000 0.436 124 L N 0.189 121.375 121.223 -0.062 0.000 2.081 124 L HA -0.230 4.110 4.340 0.001 0.000 0.212 124 L C 2.521 179.386 176.870 -0.008 0.000 1.080 124 L CA 1.559 56.379 54.840 -0.033 0.000 0.754 124 L CB -0.754 41.305 42.059 0.001 0.000 0.893 124 L HN 0.288 nan 8.230 nan 0.000 0.433 125 T N -0.817 113.730 114.554 -0.010 0.000 2.802 125 T HA -0.178 4.173 4.350 0.001 0.000 0.269 125 T C 1.768 176.463 174.700 -0.008 0.000 1.062 125 T CA 1.701 63.798 62.100 -0.005 0.000 1.133 125 T CB -0.152 68.711 68.868 -0.010 0.000 0.852 125 T HN 0.572 nan 8.240 nan 0.000 0.485 126 S N -0.666 115.023 115.700 -0.017 0.000 2.557 126 S HA 0.422 4.893 4.470 0.001 0.000 0.223 126 S C 1.542 176.134 174.600 -0.014 0.000 0.969 126 S CA 0.582 58.772 58.200 -0.017 0.000 0.927 126 S CB 0.225 63.410 63.200 -0.025 0.000 0.806 126 S HN 0.672 nan 8.310 nan 0.000 0.489 127 G N -0.216 108.580 108.800 -0.008 0.000 2.148 127 G HA2 -0.049 3.912 3.960 0.001 0.000 0.254 127 G HA3 -0.049 3.912 3.960 0.001 0.000 0.254 127 G C 0.303 175.198 174.900 -0.008 0.000 0.981 127 G CA -0.176 44.924 45.100 0.001 0.000 0.670 127 G HN 1.266 nan 8.290 nan 0.000 0.528 128 G N -1.159 107.623 108.800 -0.030 0.000 2.519 128 G HA2 0.918 4.878 3.960 0.001 0.000 0.307 128 G HA3 0.918 4.878 3.960 0.001 0.000 0.307 128 G C -0.592 174.246 174.900 -0.104 0.000 1.266 128 G CA 0.016 45.084 45.100 -0.052 0.000 0.970 128 G HN 1.637 nan 8.290 nan 0.000 0.481 129 A N 0.612 123.345 122.820 -0.146 0.000 2.375 129 A HA 0.777 5.097 4.320 0.001 0.000 0.295 129 A C -0.409 177.016 177.584 -0.266 0.000 1.066 129 A CA -0.524 51.337 52.037 -0.292 0.000 0.722 129 A CB 1.677 20.386 19.000 -0.484 0.000 1.206 129 A HN 0.761 nan 8.150 nan 0.000 0.435 130 S N 1.170 116.715 115.700 -0.258 0.000 2.530 130 S HA 0.548 5.019 4.470 0.001 0.000 0.322 130 S C -0.422 174.065 174.600 -0.188 0.000 1.085 130 S CA -0.422 57.661 58.200 -0.195 0.000 1.096 130 S CB 1.239 64.359 63.200 -0.132 0.000 0.988 130 S HN 0.648 nan 8.310 nan 0.000 0.466 131 V N 4.184 123.982 119.914 -0.193 0.000 2.398 131 V HA 0.533 4.654 4.120 0.001 0.000 0.286 131 V C -0.328 175.804 176.094 0.064 0.000 1.026 131 V CA -0.664 61.596 62.300 -0.068 0.000 0.868 131 V CB 1.486 33.235 31.823 -0.124 0.000 0.982 131 V HN 0.621 nan 8.190 nan 0.000 0.443 132 V N 3.983 124.082 119.914 0.309 0.000 2.444 132 V HA 0.335 4.456 4.120 0.001 0.000 0.294 132 V C -0.189 176.279 176.094 0.623 0.000 1.022 132 V CA -0.481 62.078 62.300 0.432 0.000 0.850 132 V CB 1.719 33.717 31.823 0.292 0.000 0.992 132 V HN 1.007 nan 8.190 nan 0.000 0.426 133 c N 6.744 125.717 118.600 0.621 0.000 2.273 133 c HA 0.674 5.244 4.570 0.001 0.000 0.328 133 c C -0.439 173.845 174.090 0.323 0.000 1.275 133 c CA -0.622 55.907 56.329 0.333 0.000 1.704 133 c CB -0.412 42.079 42.510 -0.032 0.000 2.326 133 c HN 0.780 nan 8.230 nan 0.000 0.517 134 F N 7.679 127.726 119.950 0.162 0.000 2.375 134 F HA 0.681 5.209 4.527 0.001 0.000 0.361 134 F C -1.002 174.845 175.800 0.079 0.000 1.117 134 F CA -0.960 57.137 58.000 0.162 0.000 1.037 134 F CB 0.677 39.874 39.000 0.329 0.000 1.192 134 F HN 0.364 nan 8.300 nan 0.000 0.452 135 L N 6.134 127.058 121.223 -0.498 0.000 2.264 135 L HA 0.358 4.699 4.340 0.001 0.000 0.289 135 L C -0.146 176.400 176.870 -0.539 0.000 1.044 135 L CA -0.288 54.300 54.840 -0.422 0.000 0.807 135 L CB 1.064 42.899 42.059 -0.373 0.000 1.192 135 L HN 0.613 nan 8.230 nan 0.000 0.425 136 N N 3.061 121.540 118.700 -0.368 0.000 2.372 136 N HA 0.291 5.031 4.740 0.001 0.000 0.291 136 N C -0.827 174.685 175.510 0.004 0.000 1.024 136 N CA -0.553 52.328 53.050 -0.282 0.000 0.873 136 N CB 0.636 39.068 38.487 -0.091 0.000 1.206 136 N HN 0.571 nan 8.380 nan 0.000 0.486 137 N N 2.127 120.793 118.700 -0.055 0.000 2.648 137 N HA -0.206 4.535 4.740 0.001 0.000 0.265 137 N C -1.463 174.077 175.510 0.049 0.000 1.100 137 N CA 1.012 54.037 53.050 -0.042 0.000 0.715 137 N CB -1.514 36.983 38.487 0.017 0.000 0.881 137 N HN 0.453 nan 8.380 nan 0.000 0.548 138 F N -1.504 118.472 119.950 0.043 0.000 2.598 138 F HA 0.859 5.387 4.527 0.000 0.000 0.327 138 F C -0.401 175.571 175.800 0.286 0.000 1.057 138 F CA -1.413 56.602 58.000 0.026 0.000 0.957 138 F CB 1.436 40.255 39.000 -0.301 0.000 1.278 138 F HN 0.051 nan 8.300 nan 0.000 0.484 139 Y N 1.750 122.317 120.300 0.444 0.000 2.521 139 Y HA 0.517 5.067 4.550 0.001 0.000 0.332 139 Y C -2.893 173.346 175.900 0.566 0.000 1.121 139 Y CA -2.199 56.184 58.100 0.471 0.000 1.037 139 Y CB 2.529 41.155 38.460 0.276 0.000 1.330 139 Y HN 0.509 nan 8.280 nan 0.000 0.452 140 P HA 0.071 nan 4.420 nan 0.000 0.288 140 P C -0.159 177.048 177.300 -0.155 0.000 1.291 140 P CA 0.012 62.550 63.100 -0.937 0.000 0.766 140 P CB 1.207 32.536 31.700 -0.618 0.000 1.242 141 K N -0.679 119.463 120.400 -0.430 0.000 2.103 141 K HA -0.046 4.275 4.320 0.001 0.000 0.204 141 K C 0.176 176.776 176.600 -0.000 0.000 1.052 141 K CA 0.756 56.734 56.287 -0.515 0.000 0.945 141 K CB -0.302 31.473 32.500 -1.209 0.000 0.722 141 K HN 0.367 nan 8.250 nan 0.000 0.443 142 D N 1.170 121.521 120.400 -0.082 0.000 2.458 142 D HA 0.070 4.711 4.640 0.001 0.000 0.243 142 D C -0.375 176.039 176.300 0.189 0.000 1.146 142 D CA 0.746 54.748 54.000 0.004 0.000 0.877 142 D CB 0.867 41.618 40.800 -0.081 0.000 1.176 142 D HN 0.213 nan 8.370 nan 0.000 0.461 143 I N 1.781 122.501 120.570 0.250 0.000 2.842 143 I HA 0.160 4.330 4.170 0.001 0.000 0.297 143 I C -1.370 174.818 176.117 0.118 0.000 1.380 143 I CA -0.683 60.708 61.300 0.151 0.000 1.018 143 I CB 2.197 40.123 38.000 -0.123 0.000 1.311 143 I HN 0.181 nan 8.210 nan 0.000 0.439 144 N N 5.353 124.062 118.700 0.015 0.000 2.361 144 N HA 0.629 5.370 4.740 0.001 0.000 0.302 144 N C -1.961 173.507 175.510 -0.069 0.000 1.074 144 N CA -0.354 52.700 53.050 0.007 0.000 0.850 144 N CB 2.327 40.816 38.487 0.003 0.000 1.228 144 N HN 0.321 nan 8.380 nan 0.000 0.491 145 V N 2.855 122.736 119.914 -0.055 0.000 2.540 145 V HA 0.386 4.506 4.120 0.001 0.000 0.302 145 V C -0.298 175.736 176.094 -0.101 0.000 1.035 145 V CA -0.743 61.473 62.300 -0.140 0.000 0.873 145 V CB 1.768 33.501 31.823 -0.149 0.000 0.992 145 V HN 0.618 nan 8.190 nan 0.000 0.428 146 K N 3.630 123.916 120.400 -0.189 0.000 2.345 146 K HA 0.485 4.805 4.320 0.001 0.000 0.255 146 K C -1.799 174.683 176.600 -0.196 0.000 0.934 146 K CA -0.562 55.667 56.287 -0.097 0.000 0.801 146 K CB 1.490 33.952 32.500 -0.063 0.000 1.137 146 K HN 0.613 nan 8.250 nan 0.000 0.424 147 W N 3.129 124.430 121.300 0.003 0.000 2.520 147 W HA 0.413 5.074 4.660 0.000 0.000 0.323 147 W C -0.213 176.295 176.519 -0.017 0.000 1.062 147 W CA -0.558 56.794 57.345 0.011 0.000 1.215 147 W CB 1.531 31.016 29.460 0.040 0.000 1.340 147 W HN 0.281 nan 8.180 nan 0.000 0.516 148 K N 3.381 123.904 120.400 0.206 0.000 2.324 148 K HA 0.567 4.887 4.320 0.001 0.000 0.253 148 K C -0.912 175.681 176.600 -0.013 0.000 0.932 148 K CA -0.714 55.608 56.287 0.058 0.000 0.799 148 K CB 1.789 34.279 32.500 -0.017 0.000 1.154 148 K HN 0.361 nan 8.250 nan 0.000 0.425 149 I N 3.438 123.923 120.570 -0.142 0.000 2.502 149 I HA 0.135 4.305 4.170 0.001 0.000 0.276 149 I C -0.779 175.104 176.117 -0.391 0.000 1.057 149 I CA -0.339 60.730 61.300 -0.385 0.000 1.163 149 I CB 1.082 38.819 38.000 -0.439 0.000 1.288 149 I HN 0.698 nan 8.210 nan 0.000 0.479 150 D N 5.104 125.305 120.400 -0.332 0.000 2.739 150 D HA -0.155 4.485 4.640 0.001 0.000 0.240 150 D C 1.141 177.357 176.300 -0.142 0.000 1.114 150 D CA 1.434 55.306 54.000 -0.213 0.000 0.695 150 D CB -0.864 39.832 40.800 -0.173 0.000 1.078 150 D HN 1.069 nan 8.370 nan 0.000 0.434 151 G N -1.063 107.664 108.800 -0.122 0.000 2.304 151 G HA2 -0.348 3.613 3.960 0.001 0.000 0.252 151 G HA3 -0.348 3.613 3.960 0.001 0.000 0.252 151 G C 0.489 175.345 174.900 -0.073 0.000 1.014 151 G CA 0.602 45.653 45.100 -0.082 0.000 0.619 151 G HN 0.612 nan 8.290 nan 0.000 0.525 152 S N 1.109 116.752 115.700 -0.095 0.000 2.489 152 S HA 0.452 4.922 4.470 0.001 0.000 0.277 152 S C 0.213 174.780 174.600 -0.055 0.000 1.230 152 S CA -0.328 57.826 58.200 -0.076 0.000 1.053 152 S CB 1.640 64.784 63.200 -0.094 0.000 0.955 152 S HN 0.510 nan 8.310 nan 0.000 0.488 153 E N 2.713 122.900 120.200 -0.022 0.000 2.480 153 E HA -0.003 4.347 4.350 0.001 0.000 0.258 153 E C -0.217 176.395 176.600 0.021 0.000 0.984 153 E CA 0.010 56.417 56.400 0.012 0.000 0.930 153 E CB 0.435 30.143 29.700 0.013 0.000 0.936 153 E HN 0.225 nan 8.360 nan 0.000 0.466 154 R N 3.396 123.935 120.500 0.065 0.000 2.437 154 R HA 0.172 4.513 4.340 0.001 0.000 0.310 154 R C -0.001 176.353 176.300 0.090 0.000 0.955 154 R CA -0.187 55.946 56.100 0.056 0.000 0.851 154 R CB 1.392 31.719 30.300 0.046 0.000 1.161 154 R HN 0.758 nan 8.270 nan 0.000 0.446 155 Q N 1.191 121.025 119.800 0.057 0.000 2.511 155 Q HA 0.158 4.498 4.340 0.001 0.000 0.236 155 Q C -0.203 175.823 176.000 0.042 0.000 0.893 155 Q CA 0.192 56.034 55.803 0.065 0.000 0.947 155 Q CB 0.441 29.210 28.738 0.053 0.000 1.110 155 Q HN 0.592 nan 8.270 nan 0.000 0.591 156 N N 0.227 118.940 118.700 0.023 0.000 2.479 156 N HA 0.214 4.955 4.740 0.001 0.000 0.257 156 N C 0.560 176.061 175.510 -0.014 0.000 1.232 156 N CA 0.702 53.758 53.050 0.011 0.000 0.920 156 N CB 0.471 38.964 38.487 0.011 0.000 1.105 156 N HN 0.340 nan 8.380 nan 0.000 0.444 157 G N -0.669 108.120 108.800 -0.018 0.000 2.143 157 G HA2 -0.249 3.711 3.960 0.001 0.000 0.249 157 G HA3 -0.249 3.711 3.960 0.001 0.000 0.249 157 G C -0.221 174.629 174.900 -0.083 0.000 0.981 157 G CA -0.048 45.023 45.100 -0.048 0.000 0.665 157 G HN 0.422 nan 8.290 nan 0.000 0.528 158 V N 1.076 120.962 119.914 -0.048 0.000 2.472 158 V HA 0.783 4.904 4.120 0.001 0.000 0.290 158 V C 0.474 176.586 176.094 0.030 0.000 1.037 158 V CA -0.602 61.676 62.300 -0.036 0.000 0.908 158 V CB 1.829 33.676 31.823 0.041 0.000 0.985 158 V HN 0.300 nan 8.190 nan 0.000 0.454 159 L N 4.469 125.717 121.223 0.042 0.000 2.436 159 L HA 0.553 4.893 4.340 0.001 0.000 0.268 159 L C -0.498 176.424 176.870 0.087 0.000 0.974 159 L CA -0.416 54.466 54.840 0.071 0.000 0.826 159 L CB 2.309 44.398 42.059 0.051 0.000 1.291 159 L HN 0.655 nan 8.230 nan 0.000 0.406 160 N N 0.777 119.539 118.700 0.103 0.000 2.443 160 N HA 0.690 5.430 4.740 0.001 0.000 0.293 160 N C -1.092 174.453 175.510 0.059 0.000 1.159 160 N CA -0.611 52.444 53.050 0.008 0.000 0.904 160 N CB 2.073 40.535 38.487 -0.043 0.000 1.214 160 N HN 0.391 nan 8.380 nan 0.000 0.513 161 S N 0.548 116.175 115.700 -0.122 0.000 2.605 161 S HA 0.245 4.716 4.470 0.001 0.000 0.279 161 S C -1.804 172.841 174.600 0.074 0.000 1.166 161 S CA -0.708 57.577 58.200 0.142 0.000 0.975 161 S CB 0.445 63.726 63.200 0.135 0.000 1.111 161 S HN 0.500 nan 8.310 nan 0.000 0.465 162 W N 3.126 124.509 121.300 0.137 0.000 2.359 162 W HA 0.384 5.044 4.660 0.001 0.000 0.344 162 W C 1.015 177.630 176.519 0.158 0.000 1.170 162 W CA -0.598 56.844 57.345 0.162 0.000 1.296 162 W CB 1.601 31.145 29.460 0.140 0.000 1.197 162 W HN 0.772 nan 8.180 nan 0.000 0.618 163 T N -1.282 113.496 114.554 0.373 0.000 2.847 163 T HA 0.152 4.503 4.350 0.001 0.000 0.279 163 T C 0.064 174.939 174.700 0.291 0.000 0.984 163 T CA -0.783 61.476 62.100 0.265 0.000 0.988 163 T CB 1.306 70.290 68.868 0.192 0.000 1.040 163 T HN 0.196 nan 8.240 nan 0.000 0.528 164 D N 0.849 121.355 120.400 0.176 0.000 2.368 164 D HA 0.071 4.712 4.640 0.001 0.000 0.240 164 D C 0.390 176.687 176.300 -0.005 0.000 1.169 164 D CA -0.073 54.006 54.000 0.131 0.000 0.906 164 D CB 0.584 41.428 40.800 0.073 0.000 1.187 164 D HN 0.657 nan 8.370 nan 0.000 0.435 165 Q N 0.993 120.695 119.800 -0.163 0.000 2.361 165 Q HA -0.057 4.283 4.340 0.001 0.000 0.276 165 Q C -0.160 175.681 176.000 -0.264 0.000 1.022 165 Q CA -0.035 55.437 55.803 -0.551 0.000 0.898 165 Q CB 0.702 29.091 28.738 -0.581 0.000 1.246 165 Q HN 0.337 nan 8.270 nan 0.000 0.410 166 D N 1.743 121.984 120.400 -0.264 0.000 2.424 166 D HA -0.061 4.579 4.640 0.001 0.000 0.244 166 D C 0.320 176.558 176.300 -0.104 0.000 1.134 166 D CA 0.265 54.184 54.000 -0.134 0.000 0.881 166 D CB 1.424 42.158 40.800 -0.110 0.000 1.191 166 D HN 0.646 nan 8.370 nan 0.000 0.445 167 S N 2.801 118.465 115.700 -0.058 0.000 2.515 167 S HA -0.062 4.409 4.470 0.001 0.000 0.231 167 S C 1.297 175.877 174.600 -0.033 0.000 0.987 167 S CA 1.007 59.186 58.200 -0.036 0.000 0.936 167 S CB 0.181 63.372 63.200 -0.015 0.000 0.766 167 S HN 0.470 nan 8.310 nan 0.000 0.528 168 K N 0.071 120.446 120.400 -0.041 0.000 2.367 168 K HA 0.139 4.460 4.320 0.001 0.000 0.198 168 K C 0.405 176.978 176.600 -0.045 0.000 1.132 168 K CA 0.908 57.175 56.287 -0.033 0.000 0.941 168 K CB 0.221 32.708 32.500 -0.021 0.000 1.052 168 K HN 0.409 nan 8.250 nan 0.000 0.507 169 D N -0.981 119.383 120.400 -0.059 0.000 2.563 169 D HA 0.120 4.761 4.640 0.001 0.000 0.237 169 D C -0.339 175.899 176.300 -0.103 0.000 1.282 169 D CA -0.267 53.693 54.000 -0.067 0.000 0.816 169 D CB 0.796 41.570 40.800 -0.043 0.000 1.066 169 D HN -0.127 nan 8.370 nan 0.000 0.501 170 S N -0.814 114.806 115.700 -0.133 0.000 3.358 170 S HA -0.212 4.258 4.470 0.001 0.000 0.309 170 S C 0.664 175.141 174.600 -0.206 0.000 1.247 170 S CA 1.221 59.306 58.200 -0.191 0.000 0.961 170 S CB -2.568 60.500 63.200 -0.221 0.000 1.074 170 S HN 0.851 nan 8.310 nan 0.000 0.625 171 T N -1.125 113.324 114.554 -0.174 0.000 2.902 171 T HA 0.715 5.066 4.350 0.001 0.000 0.280 171 T C -0.241 174.265 174.700 -0.324 0.000 0.992 171 T CA -0.522 61.502 62.100 -0.127 0.000 1.015 171 T CB 0.978 69.805 68.868 -0.069 0.000 1.044 171 T HN 0.186 nan 8.240 nan 0.000 0.520 172 Y N -0.507 119.603 120.300 -0.317 0.000 2.587 172 Y HA 0.665 5.215 4.550 0.001 0.000 0.337 172 Y C 0.615 176.059 175.900 -0.759 0.000 1.065 172 Y CA -0.763 57.064 58.100 -0.455 0.000 1.126 172 Y CB 2.603 40.772 38.460 -0.484 0.000 1.279 172 Y HN 0.839 nan 8.280 nan 0.000 0.489 173 S N 1.345 116.917 115.700 -0.214 0.000 2.661 173 S HA 0.842 5.312 4.470 0.001 0.000 0.285 173 S C -1.323 173.286 174.600 0.015 0.000 1.138 173 S CA -0.882 57.219 58.200 -0.165 0.000 0.855 173 S CB 2.144 65.308 63.200 -0.061 0.000 1.136 173 S HN 0.571 nan 8.310 nan 0.000 0.484 174 M N -0.305 119.258 119.600 -0.062 0.000 2.643 174 M HA 0.735 5.215 4.480 0.001 0.000 0.276 174 M C -1.220 175.025 176.300 -0.092 0.000 1.200 174 M CA -0.622 54.540 55.300 -0.230 0.000 0.863 174 M CB 1.558 33.610 32.600 -0.914 0.000 1.711 174 M HN 0.487 nan 8.290 nan 0.000 0.492 175 S N 0.483 116.164 115.700 -0.033 0.000 2.503 175 S HA 0.855 5.325 4.470 0.001 0.000 0.301 175 S C -0.880 173.740 174.600 0.033 0.000 1.087 175 S CA -0.445 57.834 58.200 0.131 0.000 1.042 175 S CB 1.759 65.083 63.200 0.207 0.000 1.043 175 S HN 1.059 nan 8.310 nan 0.000 0.489 176 S N 2.113 117.907 115.700 0.157 0.000 2.474 176 S HA 0.615 5.085 4.470 0.001 0.000 0.321 176 S C -0.772 174.056 174.600 0.380 0.000 1.080 176 S CA -0.435 57.925 58.200 0.268 0.000 1.106 176 S CB 0.503 63.925 63.200 0.370 0.000 0.984 176 S HN 0.814 nan 8.310 nan 0.000 0.464 177 T N 5.532 120.193 114.554 0.177 0.000 2.779 177 T HA 0.434 4.785 4.350 0.001 0.000 0.280 177 T C -0.798 173.793 174.700 -0.182 0.000 0.987 177 T CA -0.424 61.693 62.100 0.029 0.000 0.966 177 T CB 1.027 69.900 68.868 0.007 0.000 0.933 177 T HN 0.527 nan 8.240 nan 0.000 0.442 178 L N 4.212 125.160 121.223 -0.458 0.000 2.265 178 L HA 0.512 4.852 4.340 0.001 0.000 0.289 178 L C -0.184 176.499 176.870 -0.312 0.000 1.033 178 L CA 0.103 54.606 54.840 -0.563 0.000 0.814 178 L CB 0.870 42.298 42.059 -1.051 0.000 1.203 178 L HN 0.574 nan 8.230 nan 0.000 0.423 179 T N 6.575 121.011 114.554 -0.197 0.000 2.749 179 T HA 0.646 4.996 4.350 0.001 0.000 0.287 179 T C -0.231 174.413 174.700 -0.093 0.000 0.970 179 T CA -0.238 61.782 62.100 -0.133 0.000 0.980 179 T CB 0.662 69.477 68.868 -0.089 0.000 0.924 179 T HN 0.437 nan 8.240 nan 0.000 0.456 180 L N 2.216 123.391 121.223 -0.080 0.000 2.327 180 L HA 0.615 4.956 4.340 0.001 0.000 0.258 180 L C 0.878 177.744 176.870 -0.005 0.000 1.024 180 L CA -1.230 53.603 54.840 -0.010 0.000 0.825 180 L CB 2.304 44.401 42.059 0.063 0.000 1.386 180 L HN 0.656 nan 8.230 nan 0.000 0.417 181 T N -3.047 111.527 114.554 0.034 0.000 2.828 181 T HA 0.131 4.481 4.350 0.001 0.000 0.290 181 T C 0.857 175.601 174.700 0.075 0.000 1.019 181 T CA -0.534 61.587 62.100 0.034 0.000 1.031 181 T CB 1.255 70.146 68.868 0.037 0.000 1.001 181 T HN 0.705 nan 8.240 nan 0.000 0.531 182 K N 0.415 120.852 120.400 0.062 0.000 2.103 182 K HA -0.200 4.120 4.320 0.001 0.000 0.207 182 K C 1.363 178.047 176.600 0.140 0.000 1.048 182 K CA 1.957 58.311 56.287 0.111 0.000 0.930 182 K CB -0.363 32.179 32.500 0.070 0.000 0.716 182 K HN 0.643 nan 8.250 nan 0.000 0.444 183 D N 0.644 121.097 120.400 0.089 0.000 2.084 183 D HA -0.141 4.500 4.640 0.001 0.000 0.194 183 D C 1.759 178.111 176.300 0.087 0.000 0.990 183 D CA 1.317 55.359 54.000 0.069 0.000 0.826 183 D CB -0.036 40.790 40.800 0.043 0.000 0.971 183 D HN 0.323 nan 8.370 nan 0.000 0.453 184 E N -0.717 119.552 120.200 0.114 0.000 2.058 184 E HA -0.228 4.122 4.350 0.001 0.000 0.194 184 E C 1.981 178.734 176.600 0.256 0.000 0.997 184 E CA 0.793 57.289 56.400 0.159 0.000 0.801 184 E CB -0.219 29.572 29.700 0.152 0.000 0.746 184 E HN 0.343 nan 8.360 nan 0.000 0.450 185 Y N 1.828 122.205 120.300 0.129 0.000 2.165 185 Y HA -0.213 4.338 4.550 0.000 0.000 0.286 185 Y C 1.696 177.724 175.900 0.213 0.000 1.155 185 Y CA 1.697 59.901 58.100 0.173 0.000 1.164 185 Y CB 0.030 38.509 38.460 0.032 0.000 0.978 185 Y HN 0.008 nan 8.280 nan 0.000 0.513 186 E N -0.693 119.555 120.200 0.079 0.000 2.482 186 E HA -0.073 4.278 4.350 0.001 0.000 0.196 186 E C 1.802 178.352 176.600 -0.083 0.000 1.047 186 E CA -0.053 56.325 56.400 -0.036 0.000 0.869 186 E CB 0.094 29.811 29.700 0.029 0.000 0.836 186 E HN 0.329 nan 8.360 nan 0.000 0.520 187 R N 0.189 120.624 120.500 -0.108 0.000 2.307 187 R HA 0.081 4.421 4.340 0.001 0.000 0.199 187 R C 0.082 175.991 176.300 -0.651 0.000 1.000 187 R CA 0.662 56.551 56.100 -0.351 0.000 1.023 187 R CB -0.025 30.032 30.300 -0.405 0.000 0.908 187 R HN 0.313 nan 8.270 nan 0.000 0.473 188 H N -2.683 116.346 119.070 -0.068 0.000 2.960 188 H HA 0.267 4.823 4.556 0.001 0.000 0.338 188 H C 0.536 175.759 175.328 -0.175 0.000 1.261 188 H CA -0.709 55.249 56.048 -0.149 0.000 1.136 188 H CB 1.546 31.163 29.762 -0.242 0.000 1.875 188 H HN -0.210 nan 8.280 nan 0.000 0.550 189 N N -0.493 118.149 118.700 -0.097 0.000 2.529 189 N HA 0.028 4.769 4.740 0.001 0.000 0.231 189 N C -0.245 175.148 175.510 -0.196 0.000 1.072 189 N CA 0.305 53.298 53.050 -0.095 0.000 0.854 189 N CB 0.749 39.203 38.487 -0.056 0.000 1.465 189 N HN 0.292 nan 8.380 nan 0.000 0.452 190 S N 0.053 115.542 115.700 -0.352 0.000 2.475 190 S HA 0.420 4.890 4.470 0.001 0.000 0.281 190 S C -1.597 172.612 174.600 -0.651 0.000 1.198 190 S CA -0.377 57.605 58.200 -0.364 0.000 1.063 190 S CB 0.177 63.243 63.200 -0.224 0.000 0.972 190 S HN 0.227 nan 8.310 nan 0.000 0.486 191 Y N 2.184 122.242 120.300 -0.403 0.000 2.338 191 Y HA 0.443 4.993 4.550 0.001 0.000 0.333 191 Y C 0.303 176.101 175.900 -0.170 0.000 0.968 191 Y CA -0.639 57.273 58.100 -0.314 0.000 1.123 191 Y CB 2.364 40.498 38.460 -0.543 0.000 1.165 191 Y HN 0.475 nan 8.280 nan 0.000 0.452 192 T N 2.595 117.245 114.554 0.160 0.000 2.952 192 T HA 0.504 4.855 4.350 0.001 0.000 0.305 192 T C -1.143 173.502 174.700 -0.093 0.000 1.064 192 T CA -0.757 61.363 62.100 0.033 0.000 1.008 192 T CB 0.756 69.601 68.868 -0.039 0.000 1.078 192 T HN 0.747 nan 8.240 nan 0.000 0.459 193 c N 1.681 120.064 118.600 -0.362 0.000 2.498 193 c HA 0.863 5.433 4.570 0.001 0.000 0.316 193 c C -0.601 173.240 174.090 -0.416 0.000 1.209 193 c CA -0.861 55.028 56.329 -0.734 0.000 1.518 193 c CB 0.622 42.289 42.510 -1.404 0.000 2.147 193 c HN 0.941 nan 8.230 nan 0.000 0.483 194 E N 1.740 121.722 120.200 -0.363 0.000 2.191 194 E HA 0.603 4.954 4.350 0.001 0.000 0.263 194 E C -0.556 175.906 176.600 -0.229 0.000 0.881 194 E CA -0.343 55.919 56.400 -0.231 0.000 0.757 194 E CB 2.051 31.659 29.700 -0.153 0.000 1.147 194 E HN 0.977 nan 8.360 nan 0.000 0.414 195 A N 2.913 125.609 122.820 -0.206 0.000 2.260 195 A HA 0.454 4.775 4.320 0.001 0.000 0.314 195 A C -0.237 177.266 177.584 -0.134 0.000 1.257 195 A CA -0.473 51.443 52.037 -0.202 0.000 0.871 195 A CB 0.754 19.601 19.000 -0.256 0.000 1.166 195 A HN 0.486 nan 8.150 nan 0.000 0.522 196 T N 3.363 117.857 114.554 -0.100 0.000 2.758 196 T HA 0.440 4.790 4.350 0.001 0.000 0.285 196 T C -0.571 174.133 174.700 0.007 0.000 0.981 196 T CA 0.032 62.105 62.100 -0.046 0.000 0.965 196 T CB 0.104 68.946 68.868 -0.042 0.000 0.927 196 T HN 0.703 nan 8.240 nan 0.000 0.448 197 H N 2.221 121.226 119.070 -0.109 0.000 2.768 197 H HA 0.246 4.802 4.556 0.001 0.000 0.371 197 H C 0.916 176.214 175.328 -0.050 0.000 1.151 197 H CA -0.818 55.170 56.048 -0.099 0.000 1.165 197 H CB 1.716 31.401 29.762 -0.128 0.000 1.722 197 H HN 0.650 nan 8.280 nan 0.000 0.543 198 K N 0.767 120.926 120.400 -0.403 0.000 2.442 198 K HA -0.111 4.210 4.320 0.001 0.000 0.199 198 K C 1.096 177.619 176.600 -0.128 0.000 1.044 198 K CA 1.862 58.005 56.287 -0.239 0.000 0.941 198 K CB -0.183 32.159 32.500 -0.263 0.000 0.759 198 K HN 0.456 nan 8.250 nan 0.000 0.472 199 T N -2.270 112.242 114.554 -0.070 0.000 3.215 199 T HA 0.046 4.397 4.350 0.001 0.000 0.254 199 T C 0.364 175.093 174.700 0.048 0.000 1.149 199 T CA 0.043 62.179 62.100 0.060 0.000 1.042 199 T CB 0.011 69.004 68.868 0.208 0.000 0.966 199 T HN 0.204 nan 8.240 nan 0.000 0.534 200 S N -0.540 115.172 115.700 0.020 0.000 2.580 200 S HA 0.407 4.877 4.470 0.001 0.000 0.281 200 S C 0.784 175.380 174.600 -0.007 0.000 1.129 200 S CA -0.046 58.160 58.200 0.010 0.000 0.862 200 S CB 1.123 64.333 63.200 0.018 0.000 1.090 200 S HN 0.374 nan 8.310 nan 0.000 0.451 201 T N 0.357 114.905 114.554 -0.010 0.000 3.043 201 T HA 0.216 4.566 4.350 0.001 0.000 0.263 201 T C 0.673 175.363 174.700 -0.017 0.000 1.094 201 T CA 0.342 62.433 62.100 -0.015 0.000 1.127 201 T CB -0.168 68.691 68.868 -0.014 0.000 0.905 201 T HN 0.382 nan 8.240 nan 0.000 0.490 202 S N 3.847 119.538 115.700 -0.015 0.000 2.475 202 S HA 0.446 4.916 4.470 0.001 0.000 0.281 202 S C -2.307 172.277 174.600 -0.027 0.000 1.198 202 S CA -1.189 56.998 58.200 -0.021 0.000 1.063 202 S CB 0.951 64.141 63.200 -0.018 0.000 0.972 202 S HN 0.360 nan 8.310 nan 0.000 0.486 203 P HA 0.173 nan 4.420 nan 0.000 0.269 203 P C -0.691 176.572 177.300 -0.061 0.000 1.215 203 P CA -0.185 62.882 63.100 -0.056 0.000 0.780 203 P CB 0.466 32.126 31.700 -0.067 0.000 0.898 204 I N 1.611 122.133 120.570 -0.081 0.000 2.315 204 I HA 0.186 4.356 4.170 0.001 0.000 0.291 204 I C 0.202 176.256 176.117 -0.105 0.000 1.006 204 I CA -0.867 60.383 61.300 -0.083 0.000 1.265 204 I CB 1.315 39.262 38.000 -0.089 0.000 1.387 204 I HN -0.015 nan 8.210 nan 0.000 0.475 205 V N 7.197 127.060 119.914 -0.085 0.000 2.472 205 V HA 0.469 4.590 4.120 0.001 0.000 0.290 205 V C 0.082 176.129 176.094 -0.078 0.000 1.037 205 V CA -0.721 61.524 62.300 -0.092 0.000 0.908 205 V CB 1.710 33.492 31.823 -0.069 0.000 0.985 205 V HN 0.580 nan 8.190 nan 0.000 0.454 206 K N 2.525 122.870 120.400 -0.090 0.000 2.482 206 K HA 0.737 5.057 4.320 0.001 0.000 0.251 206 K C -1.063 175.539 176.600 0.004 0.000 0.936 206 K CA -0.396 55.864 56.287 -0.045 0.000 0.791 206 K CB 2.337 34.799 32.500 -0.063 0.000 1.213 206 K HN 0.707 nan 8.250 nan 0.000 0.428 207 S N 1.479 117.218 115.700 0.065 0.000 2.618 207 S HA 0.822 5.293 4.470 0.001 0.000 0.277 207 S C -1.359 173.388 174.600 0.246 0.000 1.138 207 S CA -0.818 57.441 58.200 0.098 0.000 0.844 207 S CB 1.327 64.537 63.200 0.018 0.000 1.127 207 S HN 0.521 nan 8.310 nan 0.000 0.474 208 F N -0.527 119.494 119.950 0.118 0.000 2.693 208 F HA 0.645 5.173 4.527 0.001 0.000 0.309 208 F C -1.512 174.384 175.800 0.160 0.000 1.129 208 F CA -0.995 57.077 58.000 0.119 0.000 0.948 208 F CB 1.021 40.094 39.000 0.122 0.000 1.315 208 F HN 0.340 nan 8.300 nan 0.000 0.447 209 N N 2.283 121.117 118.700 0.223 0.000 2.408 209 N HA 0.281 5.022 4.740 0.001 0.000 0.280 209 N C 0.584 176.268 175.510 0.291 0.000 1.002 209 N CA -0.677 52.445 53.050 0.120 0.000 0.907 209 N CB 2.405 40.937 38.487 0.076 0.000 1.161 209 N HN 0.879 nan 8.380 nan 0.000 0.488 210 R N 2.195 122.845 120.500 0.250 0.000 2.117 210 R HA -0.187 4.154 4.340 0.001 0.000 0.243 210 R C 0.974 177.383 176.300 0.183 0.000 1.143 210 R CA 1.832 58.100 56.100 0.280 0.000 0.968 210 R CB -0.001 30.328 30.300 0.048 0.000 0.863 210 R HN 0.574 nan 8.270 nan 0.000 0.444 211 N N 0.384 119.151 118.700 0.112 0.000 2.501 211 N HA -0.045 4.695 4.740 0.001 0.000 0.195 211 N C -0.660 174.902 175.510 0.086 0.000 1.213 211 N CA 0.419 53.516 53.050 0.078 0.000 0.864 211 N CB 0.120 38.632 38.487 0.041 0.000 0.999 211 N HN 0.385 nan 8.380 nan 0.000 0.454 212 E N 0.000 120.274 120.200 0.124 0.000 2.725 212 E HA 0.000 4.350 4.350 0.001 0.000 0.291 212 E CA 0.000 56.464 56.400 0.107 0.000 0.976 212 E CB 0.000 29.766 29.700 0.110 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440