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 1zlv_1_K DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR G 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.112 176.094 0.030 0.000 1.182 2 V CA 0.000 62.311 62.300 0.019 0.000 1.235 2 V CB 0.000 31.837 31.823 0.023 0.000 1.184 3 V N 5.774 125.701 119.914 0.023 0.000 2.378 3 V HA 0.563 4.588 4.120 -0.158 0.000 0.288 3 V C -0.003 176.113 176.094 0.036 0.000 1.016 3 V CA -0.546 61.775 62.300 0.035 0.000 0.840 3 V CB 1.901 33.746 31.823 0.037 0.000 0.994 3 V HN 0.761 nan 8.190 nan 0.000 0.431 4 M N 3.769 123.395 119.600 0.042 0.000 2.144 4 M HA 0.433 4.819 4.480 -0.158 0.000 0.356 4 M C -0.023 176.319 176.300 0.071 0.000 1.217 4 M CA 0.000 55.326 55.300 0.043 0.000 1.087 4 M CB 0.812 33.422 32.600 0.017 0.000 1.609 4 M HN 0.514 nan 8.290 nan 0.000 0.467 5 T N 3.762 118.365 114.554 0.082 0.000 2.833 5 T HA 0.422 4.677 4.350 -0.158 0.000 0.297 5 T C 0.033 174.807 174.700 0.123 0.000 1.015 5 T CA -0.688 61.469 62.100 0.095 0.000 0.963 5 T CB 1.350 70.266 68.868 0.081 0.000 0.955 5 T HN 0.494 nan 8.240 nan 0.000 0.449 6 Q N 1.442 121.326 119.800 0.141 0.000 2.260 6 Q HA 0.668 4.913 4.340 -0.158 0.000 0.242 6 Q C -0.394 175.700 176.000 0.156 0.000 0.932 6 Q CA -0.586 55.327 55.803 0.184 0.000 0.891 6 Q CB 1.394 30.264 28.738 0.221 0.000 1.222 6 Q HN 0.507 nan 8.270 nan 0.000 0.453 7 S N 1.820 117.621 115.700 0.168 0.000 2.668 7 S HA 0.445 4.820 4.470 -0.158 0.000 0.277 7 S C -2.515 172.152 174.600 0.112 0.000 1.170 7 S CA -1.101 57.173 58.200 0.122 0.000 0.994 7 S CB 1.292 64.556 63.200 0.108 0.000 1.051 7 S HN 0.408 nan 8.310 nan 0.000 0.484 8 P HA 0.317 nan 4.420 nan 0.000 0.293 8 P C 0.408 177.766 177.300 0.096 0.000 1.304 8 P CA -0.463 62.686 63.100 0.081 0.000 0.767 8 P CB 0.532 32.271 31.700 0.065 0.000 1.247 9 S N -2.904 112.845 115.700 0.082 0.000 2.503 9 S HA 0.106 4.481 4.470 -0.158 0.000 0.217 9 S C 0.524 175.173 174.600 0.082 0.000 0.999 9 S CA 0.266 58.519 58.200 0.087 0.000 0.914 9 S CB -0.639 62.606 63.200 0.075 0.000 0.782 9 S HN 0.469 nan 8.310 nan 0.000 0.520 10 T N 2.084 116.682 114.554 0.074 0.000 2.879 10 T HA 0.550 4.805 4.350 -0.158 0.000 0.290 10 T C -1.322 173.435 174.700 0.095 0.000 0.993 10 T CA -0.476 61.673 62.100 0.082 0.000 0.975 10 T CB 1.887 70.787 68.868 0.052 0.000 0.981 10 T HN 0.265 nan 8.240 nan 0.000 0.439 11 L N 3.801 125.095 121.223 0.119 0.000 2.319 11 L HA 0.637 4.883 4.340 -0.158 0.000 0.281 11 L C 0.038 177.003 176.870 0.158 0.000 1.005 11 L CA -0.523 54.384 54.840 0.113 0.000 0.828 11 L CB 1.131 43.238 42.059 0.080 0.000 1.227 11 L HN 0.743 nan 8.230 nan 0.000 0.415 12 S N 4.447 120.241 115.700 0.158 0.000 2.429 12 S HA 0.882 5.258 4.470 -0.158 0.000 0.302 12 S C -0.406 174.301 174.600 0.179 0.000 1.115 12 S CA -0.215 58.109 58.200 0.207 0.000 1.095 12 S CB 1.627 64.978 63.200 0.253 0.000 0.987 12 S HN 0.787 nan 8.310 nan 0.000 0.474 13 A N 3.258 126.219 122.820 0.236 0.000 2.564 13 A HA 0.905 5.130 4.320 -0.158 0.000 0.288 13 A C -0.467 177.272 177.584 0.258 0.000 1.164 13 A CA -0.921 51.243 52.037 0.211 0.000 0.712 13 A CB 1.389 20.481 19.000 0.153 0.000 1.303 13 A HN 0.821 nan 8.150 nan 0.000 0.418 14 S N -0.529 115.288 115.700 0.195 0.000 2.532 14 S HA 0.541 4.916 4.470 -0.158 0.000 0.301 14 S C -0.249 174.481 174.600 0.216 0.000 1.083 14 S CA -0.567 57.748 58.200 0.193 0.000 1.025 14 S CB 1.625 64.879 63.200 0.090 0.000 1.056 14 S HN 0.754 nan 8.310 nan 0.000 0.494 15 V N 2.407 122.483 119.914 0.269 0.000 2.720 15 V HA 0.272 4.298 4.120 -0.158 0.000 0.307 15 V C 1.524 177.668 176.094 0.082 0.000 1.071 15 V CA 1.921 64.342 62.300 0.202 0.000 1.199 15 V CB 0.009 31.983 31.823 0.250 0.000 0.900 15 V HN 1.343 nan 8.190 nan 0.000 0.494 16 G N 3.493 112.307 108.800 0.023 0.000 2.199 16 G HA2 -0.189 3.676 3.960 -0.158 0.000 0.254 16 G HA3 -0.189 3.676 3.960 -0.158 0.000 0.254 16 G C -0.049 174.833 174.900 -0.030 0.000 0.982 16 G CA 0.110 45.205 45.100 -0.007 0.000 0.632 16 G HN 0.690 nan 8.290 nan 0.000 0.529 17 D N 0.756 121.138 120.400 -0.031 0.000 2.344 17 D HA 0.539 5.084 4.640 -0.158 0.000 0.244 17 D C 0.430 176.671 176.300 -0.098 0.000 1.134 17 D CA 0.568 54.540 54.000 -0.047 0.000 0.930 17 D CB 0.887 41.673 40.800 -0.022 0.000 1.175 17 D HN 0.052 nan 8.370 nan 0.000 0.437 18 T N 0.469 114.967 114.554 -0.094 0.000 2.758 18 T HA 0.538 4.794 4.350 -0.158 0.000 0.285 18 T C 0.133 174.761 174.700 -0.120 0.000 0.981 18 T CA -0.616 61.410 62.100 -0.124 0.000 0.965 18 T CB 0.349 69.157 68.868 -0.100 0.000 0.927 18 T HN 0.298 nan 8.240 nan 0.000 0.448 19 I N 0.172 120.644 120.570 -0.163 0.000 2.934 19 I HA 0.942 5.018 4.170 -0.158 0.000 0.306 19 I C -0.591 175.420 176.117 -0.176 0.000 1.110 19 I CA -0.804 60.407 61.300 -0.147 0.000 1.019 19 I CB 1.656 39.567 38.000 -0.148 0.000 1.227 19 I HN 0.621 nan 8.210 nan 0.000 0.434 20 T N 2.617 117.090 114.554 -0.135 0.000 2.881 20 T HA 0.632 4.887 4.350 -0.158 0.000 0.291 20 T C -0.439 174.197 174.700 -0.106 0.000 0.990 20 T CA -0.229 61.790 62.100 -0.136 0.000 0.976 20 T CB 1.011 69.832 68.868 -0.080 0.000 0.970 20 T HN 0.823 nan 8.240 nan 0.000 0.438 21 I N 2.683 123.157 120.570 -0.160 0.000 2.353 21 I HA 0.503 4.578 4.170 -0.158 0.000 0.293 21 I C 0.671 176.830 176.117 0.069 0.000 0.992 21 I CA -0.771 60.499 61.300 -0.051 0.000 1.268 21 I CB 1.065 39.010 38.000 -0.092 0.000 1.387 21 I HN 0.783 nan 8.210 nan 0.000 0.478 22 T N 4.092 118.755 114.554 0.182 0.000 2.824 22 T HA 0.402 4.657 4.350 -0.158 0.000 0.280 22 T C -0.488 174.430 174.700 0.363 0.000 0.995 22 T CA -0.320 61.933 62.100 0.255 0.000 1.009 22 T CB 1.108 70.066 68.868 0.150 0.000 0.955 22 T HN 0.894 nan 8.240 nan 0.000 0.452 23 c N 4.611 123.473 118.600 0.436 0.000 2.364 23 c HA 0.737 5.212 4.570 -0.158 0.000 0.324 23 c C -0.450 173.825 174.090 0.309 0.000 1.234 23 c CA -0.808 55.717 56.329 0.326 0.000 1.417 23 c CB -0.246 42.373 42.510 0.182 0.000 2.101 23 c HN 0.917 nan 8.230 nan 0.000 0.466 24 R N 3.446 124.069 120.500 0.205 0.000 2.460 24 R HA 0.764 5.009 4.340 -0.158 0.000 0.303 24 R C -0.314 176.070 176.300 0.141 0.000 0.968 24 R CA 0.098 56.302 56.100 0.174 0.000 0.889 24 R CB 1.648 32.014 30.300 0.110 0.000 1.123 24 R HN 0.895 nan 8.270 nan 0.000 0.455 25 A N 0.918 123.828 122.820 0.150 0.000 2.330 25 A HA 0.348 4.573 4.320 -0.158 0.000 0.327 25 A C 0.780 178.393 177.584 0.049 0.000 1.155 25 A CA -0.544 51.541 52.037 0.081 0.000 0.803 25 A CB 1.157 20.207 19.000 0.083 0.000 1.208 25 A HN 0.883 nan 8.150 nan 0.000 0.477 26 S N 1.208 116.923 115.700 0.025 0.000 2.419 26 S HA -0.078 4.297 4.470 -0.158 0.000 0.233 26 S C 0.693 175.299 174.600 0.010 0.000 1.016 26 S CA 1.305 59.516 58.200 0.019 0.000 0.974 26 S CB -0.481 62.730 63.200 0.017 0.000 0.786 26 S HN 0.949 nan 8.310 nan 0.000 0.492 27 Q N -0.086 119.712 119.800 -0.002 0.000 2.553 27 Q HA 0.598 4.843 4.340 -0.158 0.000 0.293 27 Q C -0.979 175.013 176.000 -0.013 0.000 1.038 27 Q CA -0.939 54.860 55.803 -0.006 0.000 0.777 27 Q CB 1.223 29.956 28.738 -0.009 0.000 1.487 27 Q HN 0.002 nan 8.270 nan 0.000 0.426 28 S N 0.329 116.027 115.700 -0.004 0.000 2.546 28 S HA 0.135 4.510 4.470 -0.158 0.000 0.290 28 S C 0.634 175.230 174.600 -0.007 0.000 1.262 28 S CA -0.070 58.136 58.200 0.010 0.000 1.083 28 S CB -0.244 62.961 63.200 0.008 0.000 0.859 28 S HN 0.688 nan 8.310 nan 0.000 0.495 29 I N 1.373 121.950 120.570 0.011 0.000 3.927 29 I HA 0.444 4.519 4.170 -0.158 0.000 0.332 29 I C 0.606 176.780 176.117 0.094 0.000 1.485 29 I CA -0.209 61.059 61.300 -0.055 0.000 1.131 29 I CB -2.290 35.473 38.000 -0.396 0.000 1.092 29 I HN 0.991 nan 8.210 nan 0.000 0.410 30 E N 1.629 121.875 120.200 0.077 0.000 3.287 30 E HA -0.362 3.893 4.350 -0.158 0.000 0.405 30 E C 1.084 177.695 176.600 0.018 0.000 1.541 30 E CA 2.139 58.530 56.400 -0.015 0.000 1.405 30 E CB -1.794 27.830 29.700 -0.127 0.000 1.576 30 E HN 0.843 nan 8.360 nan 0.000 0.474 31 T N -2.789 111.608 114.554 -0.263 0.000 3.331 31 T HA 0.386 4.641 4.350 -0.158 0.000 0.282 31 T C -0.535 173.964 174.700 -0.335 0.000 1.010 31 T CA -0.409 61.593 62.100 -0.162 0.000 0.928 31 T CB -0.648 68.108 68.868 -0.186 0.000 1.154 31 T HN 0.358 nan 8.240 nan 0.000 0.516 32 W N 1.929 123.126 121.300 -0.173 0.000 1.738 32 W HA 0.673 5.238 4.660 -0.158 0.000 0.399 32 W C -0.330 175.854 176.519 -0.559 0.000 0.744 32 W CA -1.172 55.869 57.345 -0.506 0.000 1.695 32 W CB 0.107 29.281 29.460 -0.476 0.000 1.820 32 W HN 0.256 nan 8.180 nan 0.000 0.262 33 L N 2.054 123.166 121.223 -0.185 0.000 2.431 33 L HA 0.878 5.124 4.340 -0.158 0.000 0.266 33 L C -0.609 176.314 176.870 0.089 0.000 0.978 33 L CA -0.595 54.108 54.840 -0.229 0.000 0.822 33 L CB 1.501 43.063 42.059 -0.829 0.000 1.310 33 L HN 0.084 nan 8.230 nan 0.000 0.409 34 A N 3.307 126.166 122.820 0.065 0.000 2.413 34 A HA 0.815 5.040 4.320 -0.158 0.000 0.307 34 A C -2.183 175.257 177.584 -0.240 0.000 1.087 34 A CA -0.427 51.628 52.037 0.030 0.000 0.750 34 A CB 0.958 19.968 19.000 0.016 0.000 1.296 34 A HN 0.709 nan 8.150 nan 0.000 0.423 35 W N 0.348 121.597 121.300 -0.085 0.000 2.632 35 W HA 0.663 5.227 4.660 -0.159 0.000 0.328 35 W C -1.123 175.292 176.519 -0.174 0.000 1.044 35 W CA 0.015 57.381 57.345 0.035 0.000 1.225 35 W CB 1.526 31.046 29.460 0.101 0.000 1.396 35 W HN 0.618 nan 8.180 nan 0.000 0.499 36 Y N 1.158 121.743 120.300 0.476 0.000 2.485 36 Y HA 0.375 4.831 4.550 -0.158 0.000 0.345 36 Y C 0.067 176.135 175.900 0.280 0.000 0.998 36 Y CA -1.350 56.945 58.100 0.325 0.000 1.059 36 Y CB 1.969 40.600 38.460 0.285 0.000 1.234 36 Y HN 0.303 nan 8.280 nan 0.000 0.461 37 Q N 2.605 122.543 119.800 0.231 0.000 2.282 37 Q HA 0.437 4.683 4.340 -0.158 0.000 0.260 37 Q C -1.484 174.505 176.000 -0.019 0.000 0.964 37 Q CA -0.780 54.956 55.803 -0.111 0.000 0.880 37 Q CB 1.794 30.432 28.738 -0.168 0.000 1.286 37 Q HN 0.802 nan 8.270 nan 0.000 0.445 38 Q N 2.728 122.461 119.800 -0.112 0.000 2.331 38 Q HA 0.398 4.643 4.340 -0.158 0.000 0.272 38 Q C -1.611 174.356 176.000 -0.055 0.000 1.062 38 Q CA -0.654 55.146 55.803 -0.006 0.000 0.806 38 Q CB 1.880 30.700 28.738 0.138 0.000 1.312 38 Q HN 0.532 nan 8.270 nan 0.000 0.431 39 K N 3.155 123.546 120.400 -0.015 0.000 2.118 39 K HA 0.524 4.749 4.320 -0.158 0.000 0.254 39 K C -2.524 174.089 176.600 0.022 0.000 0.961 39 K CA -2.021 54.268 56.287 0.004 0.000 0.876 39 K CB 1.320 33.832 32.500 0.020 0.000 1.077 39 K HN 0.410 nan 8.250 nan 0.000 0.440 40 P HA -0.031 nan 4.420 nan 0.000 0.265 40 P C 0.477 177.794 177.300 0.029 0.000 1.193 40 P CA 0.674 63.795 63.100 0.035 0.000 0.765 40 P CB 0.408 32.136 31.700 0.047 0.000 0.823 41 G N 0.811 109.623 108.800 0.020 0.000 2.168 41 G HA2 -0.224 3.641 3.960 -0.158 0.000 0.263 41 G HA3 -0.224 3.641 3.960 -0.158 0.000 0.263 41 G C 0.199 175.104 174.900 0.009 0.000 0.977 41 G CA 0.233 45.341 45.100 0.014 0.000 0.659 41 G HN 0.505 nan 8.290 nan 0.000 0.533 42 K N -0.189 120.216 120.400 0.009 0.000 2.352 42 K HA 0.851 5.076 4.320 -0.158 0.000 0.240 42 K C 0.490 177.087 176.600 -0.005 0.000 1.017 42 K CA -0.132 56.158 56.287 0.006 0.000 0.851 42 K CB 1.504 34.013 32.500 0.015 0.000 1.261 42 K HN 0.621 nan 8.250 nan 0.000 0.451 43 A N 1.937 124.753 122.820 -0.007 0.000 2.386 43 A HA 0.465 4.690 4.320 -0.158 0.000 0.248 43 A C -2.161 175.423 177.584 -0.000 0.000 1.082 43 A CA -0.950 51.076 52.037 -0.018 0.000 0.789 43 A CB -0.586 18.405 19.000 -0.015 0.000 1.025 43 A HN 0.330 nan 8.150 nan 0.000 0.490 44 P HA 0.240 nan 4.420 nan 0.000 0.271 44 P C -0.696 176.681 177.300 0.129 0.000 1.218 44 P CA 0.066 63.198 63.100 0.054 0.000 0.780 44 P CB 0.482 32.149 31.700 -0.054 0.000 0.901 45 K N 1.631 122.144 120.400 0.190 0.000 2.270 45 K HA 0.408 4.633 4.320 -0.158 0.000 0.255 45 K C -0.737 176.005 176.600 0.237 0.000 0.936 45 K CA -1.135 55.248 56.287 0.161 0.000 0.809 45 K CB 1.652 34.184 32.500 0.053 0.000 1.131 45 K HN 0.286 nan 8.250 nan 0.000 0.427 46 L N 4.470 125.789 121.223 0.160 0.000 2.360 46 L HA 0.120 4.365 4.340 -0.158 0.000 0.276 46 L C 0.238 177.051 176.870 -0.095 0.000 1.121 46 L CA 0.559 55.339 54.840 -0.101 0.000 0.845 46 L CB 0.188 42.201 42.059 -0.076 0.000 1.143 46 L HN 0.735 nan 8.230 nan 0.000 0.452 47 L N 5.137 126.287 121.223 -0.121 0.000 2.349 47 L HA 0.324 4.570 4.340 -0.158 0.000 0.200 47 L C 0.055 176.930 176.870 0.009 0.000 1.064 47 L CA 0.200 54.990 54.840 -0.083 0.000 0.821 47 L CB 0.072 42.061 42.059 -0.117 0.000 1.027 47 L HN 0.434 nan 8.230 nan 0.000 0.476 48 I N -0.967 119.649 120.570 0.076 0.000 2.656 48 I HA 0.417 4.492 4.170 -0.158 0.000 0.292 48 I C -1.063 175.172 176.117 0.196 0.000 1.144 48 I CA -0.967 60.415 61.300 0.137 0.000 1.038 48 I CB 1.638 39.781 38.000 0.238 0.000 1.244 48 I HN 0.195 nan 8.210 nan 0.000 0.420 49 Y N 1.028 121.369 120.300 0.068 0.000 2.669 49 Y HA 0.696 5.151 4.550 -0.158 0.000 0.335 49 Y C 0.492 176.495 175.900 0.172 0.000 1.116 49 Y CA -1.795 56.372 58.100 0.112 0.000 1.081 49 Y CB 0.829 39.307 38.460 0.029 0.000 1.297 49 Y HN 0.555 nan 8.280 nan 0.000 0.484 50 K N 0.944 121.571 120.400 0.379 0.000 3.012 50 K HA -0.316 3.910 4.320 -0.158 0.000 0.259 50 K C 0.845 177.460 176.600 0.024 0.000 0.989 50 K CA 1.023 57.386 56.287 0.126 0.000 0.728 50 K CB -1.475 31.053 32.500 0.047 0.000 1.260 50 K HN 1.620 nan 8.250 nan 0.000 0.480 51 A N -1.947 120.938 122.820 0.108 0.000 2.617 51 A HA -0.363 3.862 4.320 -0.158 0.000 0.236 51 A C 1.114 178.818 177.584 0.200 0.000 0.551 51 A CA 2.783 54.946 52.037 0.209 0.000 1.144 51 A CB -1.841 17.329 19.000 0.283 0.000 1.384 51 A HN 1.178 nan 8.150 nan 0.000 0.694 52 S N -2.535 113.197 115.700 0.052 0.000 2.911 52 S HA 0.427 4.802 4.470 -0.158 0.000 0.261 52 S C 0.103 174.652 174.600 -0.086 0.000 1.021 52 S CA 0.834 59.043 58.200 0.014 0.000 1.222 52 S CB 0.126 63.333 63.200 0.011 0.000 1.171 52 S HN 0.908 nan 8.310 nan 0.000 0.669 53 T N 3.734 118.151 114.554 -0.228 0.000 2.747 53 T HA 0.442 4.697 4.350 -0.158 0.000 0.301 53 T C -0.435 174.071 174.700 -0.323 0.000 0.952 53 T CA -0.264 61.600 62.100 -0.394 0.000 0.983 53 T CB 0.623 69.005 68.868 -0.810 0.000 0.930 53 T HN 0.285 nan 8.240 nan 0.000 0.494 54 L N 4.583 125.729 121.223 -0.129 0.000 2.418 54 L HA 0.246 4.491 4.340 -0.158 0.000 0.274 54 L C 0.674 177.555 176.870 0.018 0.000 1.135 54 L CA 0.042 54.864 54.840 -0.030 0.000 0.870 54 L CB 0.167 42.230 42.059 0.006 0.000 1.154 54 L HN 0.485 nan 8.230 nan 0.000 0.462 55 K N 3.312 123.769 120.400 0.095 0.000 2.485 55 K HA 0.033 4.258 4.320 -0.158 0.000 0.277 55 K C -0.268 176.382 176.600 0.082 0.000 0.990 55 K CA -0.185 56.200 56.287 0.162 0.000 0.994 55 K CB 0.372 32.950 32.500 0.131 0.000 0.906 55 K HN 0.732 nan 8.250 nan 0.000 0.488 56 T N 2.860 117.466 114.554 0.087 0.000 2.891 56 T HA 0.097 4.352 4.350 -0.158 0.000 0.296 56 T C 1.158 175.880 174.700 0.037 0.000 1.025 56 T CA 1.022 63.155 62.100 0.055 0.000 1.149 56 T CB 0.356 69.255 68.868 0.052 0.000 1.007 56 T HN 0.897 nan 8.240 nan 0.000 0.528 57 G N 2.078 110.897 108.800 0.032 0.000 2.268 57 G HA2 -0.276 3.589 3.960 -0.158 0.000 0.240 57 G HA3 -0.276 3.589 3.960 -0.158 0.000 0.240 57 G C 0.281 175.195 174.900 0.022 0.000 1.010 57 G CA -0.093 45.023 45.100 0.027 0.000 0.618 57 G HN 0.838 nan 8.290 nan 0.000 0.516 58 V N 3.499 123.418 119.914 0.008 0.000 2.529 58 V HA 0.353 4.378 4.120 -0.158 0.000 0.292 58 V C -1.111 175.027 176.094 0.073 0.000 1.028 58 V CA -0.721 61.567 62.300 -0.020 0.000 1.074 58 V CB 0.789 32.559 31.823 -0.089 0.000 0.958 58 V HN 0.241 nan 8.190 nan 0.000 0.481 59 P HA 0.061 nan 4.420 nan 0.000 0.267 59 P C 0.922 178.357 177.300 0.226 0.000 1.200 59 P CA 0.038 63.264 63.100 0.211 0.000 0.772 59 P CB 0.456 32.319 31.700 0.272 0.000 0.855 60 S N 2.895 118.663 115.700 0.113 0.000 2.469 60 S HA -0.219 4.156 4.470 -0.158 0.000 0.238 60 S C 1.584 176.201 174.600 0.029 0.000 0.998 60 S CA 0.742 58.981 58.200 0.065 0.000 0.957 60 S CB -0.753 62.465 63.200 0.029 0.000 0.764 60 S HN 0.575 nan 8.310 nan 0.000 0.514 61 R N 0.421 120.917 120.500 -0.007 0.000 2.120 61 R HA 0.038 4.283 4.340 -0.158 0.000 0.234 61 R C -0.143 175.997 176.300 -0.267 0.000 1.123 61 R CA 0.549 56.549 56.100 -0.166 0.000 0.975 61 R CB -0.743 29.392 30.300 -0.275 0.000 0.866 61 R HN 0.416 nan 8.270 nan 0.000 0.446 62 F N 1.525 121.424 119.950 -0.084 0.000 2.443 62 F HA 0.252 4.684 4.527 -0.158 0.000 0.353 62 F C 0.539 176.271 175.800 -0.114 0.000 1.101 62 F CA 0.063 57.992 58.000 -0.118 0.000 1.226 62 F CB 1.476 40.429 39.000 -0.078 0.000 1.140 62 F HN -0.015 nan 8.300 nan 0.000 0.557 63 S N 1.909 117.609 115.700 -0.001 0.000 2.603 63 S HA 0.729 5.104 4.470 -0.158 0.000 0.274 63 S C -0.662 173.884 174.600 -0.090 0.000 1.168 63 S CA -0.536 57.641 58.200 -0.039 0.000 0.963 63 S CB 1.067 64.229 63.200 -0.063 0.000 1.078 63 S HN 0.974 nan 8.310 nan 0.000 0.477 64 G N 1.596 110.378 108.800 -0.030 0.000 2.448 64 G HA2 0.714 4.579 3.960 -0.158 0.000 0.324 64 G HA3 0.714 4.579 3.960 -0.158 0.000 0.324 64 G C -0.985 173.964 174.900 0.081 0.000 1.203 64 G CA -0.534 44.583 45.100 0.028 0.000 0.954 64 G HN 0.814 nan 8.290 nan 0.000 0.480 65 S N -0.799 114.986 115.700 0.142 0.000 2.570 65 S HA 0.910 5.285 4.470 -0.158 0.000 0.270 65 S C -0.034 174.656 174.600 0.150 0.000 1.149 65 S CA 0.617 58.877 58.200 0.101 0.000 0.837 65 S CB 1.474 64.691 63.200 0.028 0.000 1.124 65 S HN 2.435 nan 8.310 nan 0.000 0.465 66 G N 1.122 109.943 108.800 0.035 0.000 2.408 66 G HA2 0.425 4.290 3.960 -0.158 0.000 0.682 66 G HA3 0.425 4.290 3.960 -0.158 0.000 0.682 66 G C -0.745 174.040 174.900 -0.192 0.000 1.303 66 G CA 0.247 45.248 45.100 -0.167 0.000 0.966 66 G HN 2.157 nan 8.290 nan 0.000 0.560 67 S N -1.624 113.727 115.700 -0.582 0.000 2.680 67 S HA 0.838 5.213 4.470 -0.158 0.000 0.284 67 S C 0.988 175.338 174.600 -0.416 0.000 1.055 67 S CA 0.732 58.764 58.200 -0.280 0.000 0.849 67 S CB 1.032 64.163 63.200 -0.114 0.000 1.068 67 S HN 3.318 nan 8.310 nan 0.000 0.453 68 G N 1.787 110.512 108.800 -0.124 0.000 2.652 68 G HA2 -0.237 3.629 3.960 -0.158 0.000 0.278 68 G HA3 -0.237 3.629 3.960 -0.158 0.000 0.278 68 G C 0.765 175.645 174.900 -0.033 0.000 1.263 68 G CA 1.084 46.132 45.100 -0.087 0.000 0.966 68 G HN 2.317 nan 8.290 nan 0.000 0.544 69 T N -1.462 113.009 114.554 -0.139 0.000 3.044 69 T HA 0.562 4.817 4.350 -0.158 0.000 0.260 69 T C 0.349 175.010 174.700 -0.065 0.000 1.019 69 T CA 1.322 63.418 62.100 -0.006 0.000 0.921 69 T CB 1.097 69.960 68.868 -0.008 0.000 1.053 69 T HN 0.665 nan 8.240 nan 0.000 0.533 70 E N 0.407 120.307 120.200 -0.499 0.000 2.260 70 E HA 0.631 4.886 4.350 -0.158 0.000 0.266 70 E C -1.756 174.425 176.600 -0.699 0.000 0.887 70 E CA -0.858 55.329 56.400 -0.355 0.000 0.777 70 E CB 0.917 30.490 29.700 -0.211 0.000 1.205 70 E HN 0.258 nan 8.360 nan 0.000 0.414 71 F N 1.114 121.133 119.950 0.115 0.000 2.620 71 F HA 0.719 5.151 4.527 -0.158 0.000 0.320 71 F C 0.017 175.991 175.800 0.290 0.000 1.069 71 F CA -0.824 57.298 58.000 0.204 0.000 0.953 71 F CB 2.800 41.940 39.000 0.235 0.000 1.322 71 F HN 0.181 nan 8.300 nan 0.000 0.479 72 T N 2.185 117.039 114.554 0.500 0.000 3.032 72 T HA 0.532 4.787 4.350 -0.158 0.000 0.312 72 T C -2.046 172.629 174.700 -0.041 0.000 1.078 72 T CA -0.392 61.833 62.100 0.209 0.000 1.028 72 T CB 1.254 70.164 68.868 0.070 0.000 1.091 72 T HN 0.495 nan 8.240 nan 0.000 0.457 73 L N 4.365 125.309 121.223 -0.466 0.000 2.305 73 L HA 0.750 4.995 4.340 -0.158 0.000 0.284 73 L C -0.450 176.145 176.870 -0.458 0.000 1.013 73 L CA 0.143 54.501 54.840 -0.804 0.000 0.819 73 L CB 1.637 42.709 42.059 -1.647 0.000 1.227 73 L HN 0.607 nan 8.230 nan 0.000 0.417 74 T N 5.147 119.500 114.554 -0.335 0.000 2.792 74 T HA 0.596 4.851 4.350 -0.158 0.000 0.280 74 T C -0.455 174.048 174.700 -0.327 0.000 0.990 74 T CA -0.294 61.642 62.100 -0.273 0.000 0.960 74 T CB 1.068 69.827 68.868 -0.182 0.000 0.939 74 T HN 0.320 nan 8.240 nan 0.000 0.439 75 I N 2.438 122.773 120.570 -0.393 0.000 2.339 75 I HA 0.486 4.561 4.170 -0.158 0.000 0.290 75 I C 0.272 176.174 176.117 -0.358 0.000 0.994 75 I CA -1.006 59.987 61.300 -0.512 0.000 1.191 75 I CB 0.824 38.420 38.000 -0.674 0.000 1.343 75 I HN 0.785 nan 8.210 nan 0.000 0.458 76 S N 3.429 118.943 115.700 -0.311 0.000 2.498 76 S HA 0.684 5.059 4.470 -0.158 0.000 0.324 76 S C 0.923 175.408 174.600 -0.192 0.000 1.071 76 S CA -0.035 58.040 58.200 -0.209 0.000 1.113 76 S CB 1.015 64.124 63.200 -0.152 0.000 0.976 76 S HN 1.688 nan 8.310 nan 0.000 0.462 77 G N 2.129 110.831 108.800 -0.163 0.000 2.203 77 G HA2 -0.208 3.658 3.960 -0.158 0.000 0.231 77 G HA3 -0.208 3.658 3.960 -0.158 0.000 0.231 77 G C -0.126 174.676 174.900 -0.163 0.000 1.058 77 G CA -0.759 44.265 45.100 -0.127 0.000 0.781 77 G HN 0.708 nan 8.290 nan 0.000 0.496 78 L N 0.234 121.325 121.223 -0.219 0.000 2.822 78 L HA 0.085 4.330 4.340 -0.158 0.000 0.288 78 L C 0.966 177.730 176.870 -0.176 0.000 1.182 78 L CA 1.408 56.079 54.840 -0.281 0.000 0.936 78 L CB 0.215 42.087 42.059 -0.311 0.000 1.269 78 L HN 0.587 nan 8.230 nan 0.000 0.476 79 Q N 2.589 122.299 119.800 -0.150 0.000 2.194 79 Q HA 0.161 4.406 4.340 -0.158 0.000 0.245 79 Q C 0.567 176.604 176.000 0.062 0.000 0.993 79 Q CA -0.630 55.178 55.803 0.008 0.000 0.930 79 Q CB 1.060 29.827 28.738 0.049 0.000 1.238 79 Q HN 0.658 nan 8.270 nan 0.000 0.486 80 F N 0.940 120.963 119.950 0.121 0.000 2.171 80 F HA -0.211 4.221 4.527 -0.158 0.000 0.300 80 F C 1.614 177.569 175.800 0.258 0.000 1.090 80 F CA 1.925 60.100 58.000 0.292 0.000 1.293 80 F CB 0.149 39.273 39.000 0.206 0.000 1.013 80 F HN 0.701 nan 8.300 nan 0.000 0.486 81 D N -0.050 120.540 120.400 0.318 0.000 2.351 81 D HA -0.157 4.388 4.640 -0.158 0.000 0.216 81 D C 1.249 177.627 176.300 0.130 0.000 0.968 81 D CA 1.210 55.345 54.000 0.226 0.000 0.899 81 D CB -0.269 40.657 40.800 0.210 0.000 0.907 81 D HN 0.318 nan 8.370 nan 0.000 0.514 82 D N -0.968 119.439 120.400 0.012 0.000 2.350 82 D HA -0.014 4.532 4.640 -0.158 0.000 0.213 82 D C -0.061 176.195 176.300 -0.073 0.000 1.031 82 D CA -0.046 53.973 54.000 0.031 0.000 0.861 82 D CB -0.212 40.522 40.800 -0.110 0.000 0.926 82 D HN 0.258 nan 8.370 nan 0.000 0.520 83 F N 1.490 121.437 119.950 -0.005 0.000 2.502 83 F HA 0.384 4.817 4.527 -0.158 0.000 0.371 83 F C 1.024 176.819 175.800 -0.008 0.000 1.083 83 F CA -0.092 57.886 58.000 -0.037 0.000 1.174 83 F CB 0.553 39.411 39.000 -0.237 0.000 1.096 83 F HN -0.124 nan 8.300 nan 0.000 0.545 84 A N 1.646 124.578 122.820 0.186 0.000 2.410 84 A HA 0.594 4.819 4.320 -0.158 0.000 0.300 84 A C -0.634 176.929 177.584 -0.036 0.000 1.077 84 A CA -0.527 51.511 52.037 0.002 0.000 0.610 84 A CB 0.645 19.530 19.000 -0.192 0.000 1.371 84 A HN 0.567 nan 8.150 nan 0.000 0.510 85 T N -1.114 113.331 114.554 -0.182 0.000 2.867 85 T HA 0.728 4.983 4.350 -0.158 0.000 0.282 85 T C -1.157 173.240 174.700 -0.504 0.000 1.000 85 T CA -0.179 61.799 62.100 -0.202 0.000 1.042 85 T CB 0.619 69.401 68.868 -0.143 0.000 0.973 85 T HN 0.614 nan 8.240 nan 0.000 0.465 86 Y N 1.342 121.572 120.300 -0.117 0.000 2.364 86 Y HA 0.483 4.938 4.550 -0.158 0.000 0.340 86 Y C 0.262 176.177 175.900 0.025 0.000 0.975 86 Y CA -0.798 57.325 58.100 0.039 0.000 1.089 86 Y CB 1.773 40.339 38.460 0.177 0.000 1.192 86 Y HN 0.805 nan 8.280 nan 0.000 0.454 87 H N 1.148 120.541 119.070 0.538 0.000 2.505 87 H HA 0.482 4.943 4.556 -0.159 0.000 0.338 87 H C -0.560 175.014 175.328 0.410 0.000 1.057 87 H CA -1.050 55.266 56.048 0.447 0.000 1.202 87 H CB 0.957 30.931 29.762 0.354 0.000 1.466 87 H HN 0.864 nan 8.280 nan 0.000 0.499 88 c N 2.837 121.537 118.600 0.167 0.000 2.459 88 c HA 0.614 5.089 4.570 -0.158 0.000 0.374 88 c C -0.133 173.916 174.090 -0.069 0.000 1.241 88 c CA -0.520 55.564 56.329 -0.408 0.000 2.352 88 c CB 0.659 42.578 42.510 -0.985 0.000 2.490 88 c HN 0.903 nan 8.230 nan 0.000 0.583 89 Q N 1.700 121.384 119.800 -0.193 0.000 2.263 89 Q HA 0.255 4.500 4.340 -0.158 0.000 0.262 89 Q C -1.328 174.584 176.000 -0.145 0.000 0.984 89 Q CA -0.202 55.444 55.803 -0.262 0.000 0.813 89 Q CB 1.143 29.718 28.738 -0.272 0.000 1.299 89 Q HN 1.060 nan 8.270 nan 0.000 0.428 90 H N 4.989 123.891 119.070 -0.279 0.000 2.690 90 H HA 0.247 4.708 4.556 -0.158 0.000 0.314 90 H C -1.536 173.701 175.328 -0.153 0.000 1.069 90 H CA -0.136 55.776 56.048 -0.226 0.000 1.436 90 H CB 0.382 30.024 29.762 -0.200 0.000 1.462 90 H HN 0.616 nan 8.280 nan 0.000 0.511 91 Y N 2.901 122.908 120.300 -0.490 0.000 2.376 91 Y HA 0.711 5.166 4.550 -0.158 0.000 0.340 91 Y C -1.208 174.305 175.900 -0.645 0.000 0.965 91 Y CA -1.038 56.749 58.100 -0.521 0.000 1.078 91 Y CB 0.934 39.237 38.460 -0.262 0.000 1.193 91 Y HN 0.649 nan 8.280 nan 0.000 0.452 92 A N 2.292 124.786 122.820 -0.543 0.000 2.344 92 A HA 0.696 4.922 4.320 -0.158 0.000 0.307 92 A C 1.390 178.694 177.584 -0.466 0.000 1.151 92 A CA -0.504 51.197 52.037 -0.559 0.000 0.842 92 A CB 0.476 19.215 19.000 -0.434 0.000 1.350 92 A HN 1.239 nan 8.150 nan 0.000 0.459 93 G N -1.078 107.368 108.800 -0.590 0.000 2.606 93 G HA2 -0.225 3.640 3.960 -0.158 0.000 0.221 93 G HA3 -0.225 3.640 3.960 -0.158 0.000 0.221 93 G C 0.557 174.830 174.900 -1.046 0.000 1.152 93 G CA 2.141 46.688 45.100 -0.921 0.000 0.765 93 G HN 0.749 nan 8.290 nan 0.000 0.595 94 Y N -0.072 120.151 120.300 -0.128 0.000 2.768 94 Y HA 0.445 4.900 4.550 -0.158 0.000 0.249 94 Y C 0.446 176.293 175.900 -0.089 0.000 1.146 94 Y CA -0.176 57.869 58.100 -0.092 0.000 1.171 94 Y CB 0.413 38.829 38.460 -0.073 0.000 1.249 94 Y HN 0.339 nan 8.280 nan 0.000 0.567 95 S N -0.070 115.601 115.700 -0.049 0.000 2.611 95 S HA 0.933 5.309 4.470 -0.158 0.000 0.268 95 S C -1.045 173.461 174.600 -0.157 0.000 1.156 95 S CA -0.599 57.565 58.200 -0.060 0.000 0.817 95 S CB 1.861 65.043 63.200 -0.030 0.000 1.122 95 S HN 0.346 nan 8.310 nan 0.000 0.466 96 A N 0.618 123.349 122.820 -0.149 0.000 2.587 96 A HA 0.974 5.200 4.320 -0.158 0.000 0.293 96 A C -0.426 177.033 177.584 -0.209 0.000 1.087 96 A CA -0.348 51.533 52.037 -0.260 0.000 0.692 96 A CB 1.543 20.357 19.000 -0.311 0.000 1.291 96 A HN 2.010 nan 8.150 nan 0.000 0.407 97 T N -1.159 113.226 114.554 -0.282 0.000 2.912 97 T HA 0.755 5.010 4.350 -0.158 0.000 0.299 97 T C -1.005 173.510 174.700 -0.307 0.000 1.052 97 T CA -0.404 61.606 62.100 -0.149 0.000 0.996 97 T CB 0.666 69.535 68.868 0.001 0.000 1.070 97 T HN 0.408 nan 8.240 nan 0.000 0.465 98 F N 1.188 121.138 119.950 -0.001 0.000 2.432 98 F HA 0.704 5.136 4.527 -0.158 0.000 0.329 98 F C 1.476 177.294 175.800 0.030 0.000 1.076 98 F CA -0.310 57.691 58.000 0.002 0.000 1.018 98 F CB 1.249 40.223 39.000 -0.044 0.000 1.201 98 F HN 0.999 nan 8.300 nan 0.000 0.489 99 G N 0.420 109.362 108.800 0.236 0.000 2.631 99 G HA2 0.166 4.031 3.960 -0.158 0.000 0.271 99 G HA3 0.166 4.031 3.960 -0.158 0.000 0.271 99 G C 0.472 175.514 174.900 0.236 0.000 1.302 99 G CA -0.392 44.824 45.100 0.194 0.000 1.002 99 G HN 0.658 nan 8.290 nan 0.000 0.519 100 Q N -0.412 119.504 119.800 0.192 0.000 2.425 100 Q HA 0.262 4.507 4.340 -0.158 0.000 0.204 100 Q C 0.803 176.931 176.000 0.213 0.000 0.933 100 Q CA 0.896 56.804 55.803 0.174 0.000 0.939 100 Q CB -0.211 28.600 28.738 0.122 0.000 1.044 100 Q HN 1.845 nan 8.270 nan 0.000 0.513 101 G N 0.501 109.459 108.800 0.262 0.000 2.719 101 G HA2 -0.129 3.736 3.960 -0.158 0.000 0.686 101 G HA3 -0.129 3.736 3.960 -0.158 0.000 0.686 101 G C -0.910 174.068 174.900 0.132 0.000 1.201 101 G CA -0.276 44.928 45.100 0.172 0.000 0.768 101 G HN 0.198 nan 8.290 nan 0.000 0.629 102 T N 1.872 116.502 114.554 0.127 0.000 2.809 102 T HA 0.585 4.840 4.350 -0.158 0.000 0.284 102 T C 0.425 175.215 174.700 0.150 0.000 0.992 102 T CA -0.632 61.562 62.100 0.155 0.000 0.957 102 T CB 1.610 70.600 68.868 0.204 0.000 0.942 102 T HN 0.700 nan 8.240 nan 0.000 0.439 103 R N 2.664 123.240 120.500 0.126 0.000 2.221 103 R HA 0.508 4.753 4.340 -0.158 0.000 0.327 103 R C -0.828 175.588 176.300 0.194 0.000 1.033 103 R CA -0.377 55.807 56.100 0.140 0.000 0.887 103 R CB 0.418 30.780 30.300 0.103 0.000 1.057 103 R HN 0.414 nan 8.270 nan 0.000 0.455 104 V N 5.629 125.700 119.914 0.262 0.000 2.406 104 V HA 0.201 4.226 4.120 -0.158 0.000 0.272 104 V C 0.105 176.453 176.094 0.424 0.000 1.043 104 V CA -0.249 62.224 62.300 0.290 0.000 0.915 104 V CB 1.015 32.976 31.823 0.231 0.000 0.988 104 V HN 0.849 nan 8.190 nan 0.000 0.466 105 E N 3.933 124.376 120.200 0.404 0.000 2.359 105 E HA 0.632 4.887 4.350 -0.158 0.000 0.266 105 E C -1.148 175.529 176.600 0.128 0.000 0.920 105 E CA -0.924 55.642 56.400 0.277 0.000 0.788 105 E CB 2.097 31.971 29.700 0.290 0.000 1.279 105 E HN 0.270 nan 8.360 nan 0.000 0.438 106 I N 1.764 122.136 120.570 -0.330 0.000 2.533 106 I HA 0.090 4.165 4.170 -0.158 0.000 0.284 106 I C 0.710 176.768 176.117 -0.100 0.000 1.109 106 I CA -0.413 60.643 61.300 -0.407 0.000 1.412 106 I CB 0.049 37.669 38.000 -0.633 0.000 1.396 106 I HN 0.601 nan 8.210 nan 0.000 0.543 107 K N 6.258 126.646 120.400 -0.021 0.000 2.368 107 K HA 0.390 4.615 4.320 -0.158 0.000 0.282 107 K C 0.186 176.657 176.600 -0.215 0.000 1.035 107 K CA -0.220 56.060 56.287 -0.012 0.000 0.973 107 K CB 0.487 33.020 32.500 0.055 0.000 0.957 107 K HN 0.873 nan 8.250 nan 0.000 0.474 108 R N 0.532 120.757 120.500 -0.460 0.000 2.810 108 R HA 0.341 4.586 4.340 -0.158 0.000 0.266 108 R C -0.983 175.128 176.300 -0.316 0.000 1.061 108 R CA -0.880 54.931 56.100 -0.481 0.000 0.943 108 R CB 0.249 30.180 30.300 -0.615 0.000 1.237 108 R HN 0.563 nan 8.270 nan 0.000 0.459 109 T N -1.273 113.191 114.554 -0.150 0.000 2.849 109 T HA 0.415 4.670 4.350 -0.158 0.000 0.284 109 T C 0.378 175.179 174.700 0.169 0.000 1.004 109 T CA -0.798 61.320 62.100 0.031 0.000 1.021 109 T CB 0.998 69.883 68.868 0.029 0.000 1.013 109 T HN 0.345 nan 8.240 nan 0.000 0.527 110 V N 1.547 121.612 119.914 0.251 0.000 2.763 110 V HA 0.476 4.501 4.120 -0.158 0.000 0.306 110 V C 0.697 176.958 176.094 0.277 0.000 1.059 110 V CA 0.209 62.711 62.300 0.336 0.000 1.138 110 V CB 0.210 32.164 31.823 0.218 0.000 0.940 110 V HN 1.261 nan 8.190 nan 0.000 0.489 111 A N 4.382 127.421 122.820 0.366 0.000 2.402 111 A HA 0.805 5.030 4.320 -0.158 0.000 0.291 111 A C -0.135 177.603 177.584 0.258 0.000 1.051 111 A CA -0.169 52.025 52.037 0.261 0.000 0.716 111 A CB 1.230 20.352 19.000 0.204 0.000 1.223 111 A HN 1.325 nan 8.150 nan 0.000 0.425 112 A N 4.256 127.176 122.820 0.166 0.000 2.425 112 A HA 0.683 4.908 4.320 -0.158 0.000 0.249 112 A C -2.172 175.412 177.584 -0.001 0.000 1.084 112 A CA -1.106 50.965 52.037 0.058 0.000 0.781 112 A CB -0.333 18.708 19.000 0.069 0.000 1.019 112 A HN 0.594 nan 8.150 nan 0.000 0.490 113 P HA 0.188 nan 4.420 nan 0.000 0.278 113 P C -0.494 176.787 177.300 -0.032 0.000 1.238 113 P CA -0.203 62.908 63.100 0.019 0.000 0.794 113 P CB 0.901 32.537 31.700 -0.108 0.000 0.955 114 S N 0.956 116.661 115.700 0.008 0.000 2.528 114 S HA 0.270 4.645 4.470 -0.158 0.000 0.277 114 S C 0.302 174.735 174.600 -0.278 0.000 1.297 114 S CA -0.486 57.618 58.200 -0.161 0.000 1.052 114 S CB 0.226 63.401 63.200 -0.041 0.000 0.917 114 S HN 0.212 nan 8.310 nan 0.000 0.492 115 V N 4.409 124.010 119.914 -0.523 0.000 2.513 115 V HA 0.636 4.661 4.120 -0.158 0.000 0.299 115 V C -0.786 174.914 176.094 -0.658 0.000 1.035 115 V CA -0.608 61.465 62.300 -0.379 0.000 0.889 115 V CB 0.885 32.564 31.823 -0.239 0.000 0.988 115 V HN 0.783 nan 8.190 nan 0.000 0.440 116 F N 2.948 122.869 119.950 -0.049 0.000 2.591 116 F HA 0.702 5.134 4.527 -0.160 0.000 0.309 116 F C -0.294 175.386 175.800 -0.200 0.000 1.098 116 F CA -0.785 57.113 58.000 -0.170 0.000 0.937 116 F CB 2.125 40.990 39.000 -0.224 0.000 1.250 116 F HN 0.355 nan 8.300 nan 0.000 0.447 117 I N 2.823 123.321 120.570 -0.119 0.000 2.569 117 I HA 0.711 4.786 4.170 -0.158 0.000 0.296 117 I C -1.582 174.390 176.117 -0.242 0.000 1.028 117 I CA -1.052 60.265 61.300 0.029 0.000 1.082 117 I CB 1.515 39.657 38.000 0.237 0.000 1.264 117 I HN 0.528 nan 8.210 nan 0.000 0.429 118 F N 7.449 127.531 119.950 0.219 0.000 2.539 118 F HA 0.645 5.075 4.527 -0.161 0.000 0.318 118 F C -2.190 173.562 175.800 -0.081 0.000 1.135 118 F CA -2.190 55.825 58.000 0.023 0.000 0.915 118 F CB 1.906 40.921 39.000 0.025 0.000 1.176 118 F HN 0.352 nan 8.300 nan 0.000 0.440 119 P HA 0.177 nan 4.420 nan 0.000 0.273 119 P C -2.621 174.568 177.300 -0.184 0.000 1.250 119 P CA -1.391 61.382 63.100 -0.545 0.000 0.793 119 P CB -0.082 31.007 31.700 -1.020 0.000 1.011 120 P HA 0.029 nan 4.420 nan 0.000 0.272 120 P C 0.014 177.215 177.300 -0.165 0.000 1.223 120 P CA 0.082 63.046 63.100 -0.227 0.000 0.784 120 P CB 0.115 31.561 31.700 -0.423 0.000 0.923 121 S N 0.714 116.338 115.700 -0.126 0.000 2.572 121 S HA 0.065 4.440 4.470 -0.158 0.000 0.279 121 S C 0.871 175.421 174.600 -0.084 0.000 1.341 121 S CA -0.418 57.728 58.200 -0.090 0.000 1.043 121 S CB 0.272 63.427 63.200 -0.075 0.000 0.887 121 S HN 0.387 nan 8.310 nan 0.000 0.516 122 D N 1.186 121.555 120.400 -0.051 0.000 2.144 122 D HA -0.163 4.382 4.640 -0.158 0.000 0.199 122 D C 1.675 177.954 176.300 -0.035 0.000 0.984 122 D CA 1.474 55.456 54.000 -0.031 0.000 0.834 122 D CB -0.279 40.516 40.800 -0.010 0.000 0.955 122 D HN 0.896 nan 8.370 nan 0.000 0.465 123 E N 0.835 121.012 120.200 -0.039 0.000 2.070 123 E HA -0.265 3.991 4.350 -0.158 0.000 0.197 123 E C 2.082 178.653 176.600 -0.048 0.000 1.004 123 E CA 1.255 57.632 56.400 -0.039 0.000 0.805 123 E CB 0.011 29.689 29.700 -0.038 0.000 0.744 123 E HN 0.255 nan 8.360 nan 0.000 0.451 124 Q N 0.109 119.869 119.800 -0.067 0.000 2.123 124 Q HA -0.135 4.110 4.340 -0.158 0.000 0.199 124 Q C 2.402 178.353 176.000 -0.082 0.000 0.966 124 Q CA 0.829 56.586 55.803 -0.078 0.000 0.845 124 Q CB 0.015 28.694 28.738 -0.099 0.000 0.907 124 Q HN 0.375 nan 8.270 nan 0.000 0.439 125 L N 1.156 122.324 121.223 -0.091 0.000 2.012 125 L HA -0.238 4.007 4.340 -0.158 0.000 0.210 125 L C 2.783 179.633 176.870 -0.034 0.000 1.073 125 L CA 1.707 56.500 54.840 -0.078 0.000 0.748 125 L CB -0.673 41.355 42.059 -0.052 0.000 0.891 125 L HN 0.269 nan 8.230 nan 0.000 0.431 126 K N 0.139 120.524 120.400 -0.024 0.000 2.107 126 K HA -0.250 3.975 4.320 -0.158 0.000 0.211 126 K C 1.877 178.468 176.600 -0.015 0.000 1.049 126 K CA 2.220 58.499 56.287 -0.013 0.000 0.927 126 K CB -0.180 32.311 32.500 -0.014 0.000 0.714 126 K HN 0.210 nan 8.250 nan 0.000 0.452 127 S N -0.738 114.947 115.700 -0.025 0.000 2.607 127 S HA 0.094 4.469 4.470 -0.158 0.000 0.224 127 S C 1.048 175.635 174.600 -0.022 0.000 0.969 127 S CA 0.751 58.936 58.200 -0.024 0.000 0.927 127 S CB 0.270 63.451 63.200 -0.031 0.000 0.772 127 S HN 0.712 nan 8.310 nan 0.000 0.533 128 G N 0.679 109.466 108.800 -0.021 0.000 2.176 128 G HA2 -0.199 3.666 3.960 -0.158 0.000 0.232 128 G HA3 -0.199 3.666 3.960 -0.158 0.000 0.232 128 G C 0.120 175.006 174.900 -0.023 0.000 0.986 128 G CA 0.153 45.246 45.100 -0.013 0.000 0.643 128 G HN 0.478 nan 8.290 nan 0.000 0.522 129 T N 0.197 114.721 114.554 -0.050 0.000 2.893 129 T HA 0.759 5.014 4.350 -0.158 0.000 0.293 129 T C -0.261 174.355 174.700 -0.140 0.000 1.027 129 T CA 0.349 62.407 62.100 -0.070 0.000 0.988 129 T CB 2.032 70.863 68.868 -0.061 0.000 1.043 129 T HN 1.452 nan 8.240 nan 0.000 0.461 130 A N 2.050 124.759 122.820 -0.184 0.000 2.291 130 A HA 0.712 4.937 4.320 -0.158 0.000 0.311 130 A C -0.088 177.343 177.584 -0.255 0.000 1.224 130 A CA -0.645 51.178 52.037 -0.356 0.000 0.821 130 A CB 0.702 19.272 19.000 -0.717 0.000 1.172 130 A HN 0.653 nan 8.150 nan 0.000 0.494 131 S N 1.169 116.739 115.700 -0.217 0.000 2.442 131 S HA 0.549 4.924 4.470 -0.158 0.000 0.297 131 S C -0.192 174.327 174.600 -0.136 0.000 1.131 131 S CA -0.446 57.661 58.200 -0.156 0.000 1.092 131 S CB 1.254 64.392 63.200 -0.103 0.000 0.998 131 S HN 0.580 nan 8.310 nan 0.000 0.478 132 V N 4.054 123.895 119.914 -0.121 0.000 2.417 132 V HA 0.490 4.515 4.120 -0.158 0.000 0.291 132 V C -0.267 175.945 176.094 0.196 0.000 1.024 132 V CA -0.703 61.621 62.300 0.040 0.000 0.861 132 V CB 1.597 33.437 31.823 0.028 0.000 0.985 132 V HN 0.633 nan 8.190 nan 0.000 0.436 133 V N 3.731 123.893 119.914 0.413 0.000 2.513 133 V HA 0.434 4.459 4.120 -0.158 0.000 0.299 133 V C -0.217 176.291 176.094 0.689 0.000 1.035 133 V CA -0.455 62.147 62.300 0.503 0.000 0.889 133 V CB 1.818 33.814 31.823 0.287 0.000 0.988 133 V HN 1.025 nan 8.190 nan 0.000 0.440 134 c N 7.095 126.058 118.600 0.605 0.000 2.319 134 c HA 0.763 5.239 4.570 -0.158 0.000 0.323 134 c C -0.615 173.663 174.090 0.313 0.000 1.277 134 c CA -0.664 55.877 56.329 0.354 0.000 1.517 134 c CB 0.359 42.864 42.510 -0.008 0.000 2.206 134 c HN 0.822 nan 8.230 nan 0.000 0.486 135 L N 7.052 128.488 121.223 0.355 0.000 2.296 135 L HA 0.782 5.027 4.340 -0.158 0.000 0.286 135 L C -1.234 175.819 176.870 0.305 0.000 1.023 135 L CA -0.112 54.950 54.840 0.370 0.000 0.812 135 L CB 1.265 43.628 42.059 0.507 0.000 1.223 135 L HN 0.581 nan 8.230 nan 0.000 0.421 136 L N 5.163 126.546 121.223 0.266 0.000 2.294 136 L HA 0.511 4.756 4.340 -0.158 0.000 0.283 136 L C -0.423 176.702 176.870 0.424 0.000 1.015 136 L CA -0.145 54.840 54.840 0.242 0.000 0.831 136 L CB 1.161 43.266 42.059 0.078 0.000 1.217 136 L HN 0.653 nan 8.230 nan 0.000 0.420 137 N N 3.044 121.973 118.700 0.382 0.000 2.408 137 N HA 0.356 5.001 4.740 -0.158 0.000 0.280 137 N C -0.427 175.243 175.510 0.267 0.000 1.002 137 N CA -0.210 53.038 53.050 0.329 0.000 0.907 137 N CB 0.696 39.409 38.487 0.377 0.000 1.161 137 N HN 0.510 nan 8.380 nan 0.000 0.488 138 N N 2.228 120.997 118.700 0.115 0.000 2.681 138 N HA -0.218 4.427 4.740 -0.158 0.000 0.259 138 N C -1.282 174.272 175.510 0.073 0.000 1.066 138 N CA 0.652 53.711 53.050 0.014 0.000 0.717 138 N CB -1.140 37.376 38.487 0.047 0.000 0.885 138 N HN 0.430 nan 8.380 nan 0.000 0.547 139 F N -0.738 119.250 119.950 0.063 0.000 2.575 139 F HA 0.821 5.255 4.527 -0.156 0.000 0.330 139 F C -0.463 175.487 175.800 0.249 0.000 1.056 139 F CA -1.223 56.785 58.000 0.014 0.000 0.964 139 F CB 1.133 39.959 39.000 -0.290 0.000 1.258 139 F HN 0.036 nan 8.300 nan 0.000 0.484 140 Y N 2.011 122.560 120.300 0.415 0.000 2.436 140 Y HA 0.487 4.943 4.550 -0.157 0.000 0.327 140 Y C -2.981 173.233 175.900 0.524 0.000 1.138 140 Y CA -2.196 56.169 58.100 0.443 0.000 1.042 140 Y CB 2.353 40.941 38.460 0.213 0.000 1.302 140 Y HN 0.514 nan 8.280 nan 0.000 0.439 141 P HA 0.219 nan 4.420 nan 0.000 0.297 141 P C 0.060 177.422 177.300 0.104 0.000 1.303 141 P CA -0.072 62.671 63.100 -0.594 0.000 0.753 141 P CB 1.189 32.532 31.700 -0.595 0.000 1.281 142 R N -0.592 119.816 120.500 -0.155 0.000 2.148 142 R HA -0.041 4.204 4.340 -0.158 0.000 0.223 142 R C 0.271 176.612 176.300 0.068 0.000 1.088 142 R CA 0.705 56.666 56.100 -0.232 0.000 0.985 142 R CB -0.127 29.668 30.300 -0.841 0.000 0.880 142 R HN 0.459 nan 8.270 nan 0.000 0.451 143 E N 0.825 121.020 120.200 -0.008 0.000 2.415 143 E HA 0.234 4.489 4.350 -0.158 0.000 0.263 143 E C -0.707 175.910 176.600 0.027 0.000 0.995 143 E CA 0.340 56.730 56.400 -0.016 0.000 0.915 143 E CB 1.008 30.663 29.700 -0.076 0.000 0.951 143 E HN 0.343 nan 8.360 nan 0.000 0.449 144 A N 2.749 125.556 122.820 -0.022 0.000 2.594 144 A HA 0.511 4.736 4.320 -0.158 0.000 0.296 144 A C -1.044 176.488 177.584 -0.087 0.000 1.056 144 A CA -0.908 51.075 52.037 -0.090 0.000 0.693 144 A CB 1.488 20.277 19.000 -0.353 0.000 1.278 144 A HN 0.453 nan 8.150 nan 0.000 0.408 145 K N 1.668 122.009 120.400 -0.097 0.000 2.376 145 K HA 0.674 4.900 4.320 -0.158 0.000 0.257 145 K C -1.663 174.870 176.600 -0.112 0.000 0.939 145 K CA -0.443 55.797 56.287 -0.079 0.000 0.809 145 K CB 1.738 34.200 32.500 -0.064 0.000 1.121 145 K HN 0.512 nan 8.250 nan 0.000 0.425 146 V N 4.886 124.736 119.914 -0.105 0.000 2.378 146 V HA 0.298 4.324 4.120 -0.158 0.000 0.288 146 V C -0.548 175.452 176.094 -0.157 0.000 1.016 146 V CA -0.818 61.378 62.300 -0.173 0.000 0.840 146 V CB 1.392 33.112 31.823 -0.171 0.000 0.994 146 V HN 0.769 nan 8.190 nan 0.000 0.431 147 Q N 3.118 122.800 119.800 -0.197 0.000 2.312 147 Q HA 0.423 4.669 4.340 -0.158 0.000 0.263 147 Q C -1.422 174.452 176.000 -0.209 0.000 0.995 147 Q CA -0.486 55.248 55.803 -0.115 0.000 0.853 147 Q CB 2.756 31.458 28.738 -0.060 0.000 1.300 147 Q HN 0.716 nan 8.270 nan 0.000 0.448 148 W N 2.519 123.821 121.300 0.003 0.000 2.390 148 W HA 0.328 4.882 4.660 -0.177 0.000 0.312 148 W C 0.129 176.627 176.519 -0.035 0.000 1.123 148 W CA -0.417 56.930 57.345 0.004 0.000 1.202 148 W CB 1.068 30.548 29.460 0.034 0.000 1.251 148 W HN 0.167 nan 8.180 nan 0.000 0.511 149 K N 2.847 123.361 120.400 0.190 0.000 2.378 149 K HA 0.685 4.910 4.320 -0.158 0.000 0.252 149 K C -1.396 175.174 176.600 -0.049 0.000 0.931 149 K CA -1.174 55.136 56.287 0.037 0.000 0.794 149 K CB 2.586 35.070 32.500 -0.026 0.000 1.181 149 K HN 0.150 nan 8.250 nan 0.000 0.425 150 V N 2.588 122.384 119.914 -0.198 0.000 2.443 150 V HA 0.076 4.101 4.120 -0.158 0.000 0.293 150 V C -0.567 175.267 176.094 -0.434 0.000 1.021 150 V CA -0.761 61.250 62.300 -0.481 0.000 0.848 150 V CB 1.301 32.756 31.823 -0.613 0.000 0.998 150 V HN 0.836 nan 8.190 nan 0.000 0.424 151 D N 4.336 124.499 120.400 -0.395 0.000 2.706 151 D HA -0.257 4.288 4.640 -0.158 0.000 0.230 151 D C 0.988 177.195 176.300 -0.155 0.000 1.184 151 D CA 1.522 55.389 54.000 -0.222 0.000 0.628 151 D CB -0.889 39.822 40.800 -0.147 0.000 1.019 151 D HN 1.011 nan 8.370 nan 0.000 0.415 152 N N -2.817 115.798 118.700 -0.141 0.000 2.955 152 N HA -0.266 4.379 4.740 -0.158 0.000 0.230 152 N C 0.213 175.673 175.510 -0.083 0.000 0.891 152 N CA 0.880 53.874 53.050 -0.094 0.000 1.002 152 N CB -0.755 37.690 38.487 -0.070 0.000 1.063 152 N HN 0.471 nan 8.380 nan 0.000 0.601 153 A N 1.095 123.848 122.820 -0.111 0.000 2.347 153 A HA 0.488 4.713 4.320 -0.158 0.000 0.287 153 A C 0.258 177.806 177.584 -0.059 0.000 1.199 153 A CA -0.276 51.709 52.037 -0.085 0.000 0.851 153 A CB 0.404 19.338 19.000 -0.111 0.000 1.118 153 A HN 0.305 nan 8.150 nan 0.000 0.525 154 L N 2.774 123.981 121.223 -0.027 0.000 2.499 154 L HA 0.170 4.415 4.340 -0.158 0.000 0.273 154 L C 0.043 176.926 176.870 0.022 0.000 1.195 154 L CA 0.733 55.577 54.840 0.007 0.000 0.882 154 L CB 0.352 42.414 42.059 0.005 0.000 1.133 154 L HN 0.664 nan 8.230 nan 0.000 0.483 155 Q N 3.464 123.306 119.800 0.070 0.000 2.230 155 Q HA 0.582 4.827 4.340 -0.158 0.000 0.253 155 Q C -0.714 175.334 176.000 0.081 0.000 0.919 155 Q CA -0.256 55.589 55.803 0.069 0.000 0.908 155 Q CB 1.787 30.591 28.738 0.109 0.000 1.245 155 Q HN 0.828 nan 8.270 nan 0.000 0.437 156 S N -1.633 114.098 115.700 0.051 0.000 2.540 156 S HA 0.693 5.068 4.470 -0.158 0.000 0.275 156 S C 0.474 175.096 174.600 0.037 0.000 1.123 156 S CA -0.197 58.035 58.200 0.052 0.000 0.907 156 S CB 1.793 65.017 63.200 0.040 0.000 1.081 156 S HN 0.909 nan 8.310 nan 0.000 0.476 157 G N 2.203 111.028 108.800 0.041 0.000 2.162 157 G HA2 -0.286 3.579 3.960 -0.158 0.000 0.260 157 G HA3 -0.286 3.579 3.960 -0.158 0.000 0.260 157 G C 0.140 175.050 174.900 0.017 0.000 0.976 157 G CA 0.413 45.530 45.100 0.028 0.000 0.655 157 G HN 1.411 nan 8.290 nan 0.000 0.533 158 N N -0.297 118.408 118.700 0.008 0.000 2.241 158 N HA 0.344 4.990 4.740 -0.158 0.000 0.238 158 N C 0.219 175.690 175.510 -0.065 0.000 1.244 158 N CA 0.650 53.685 53.050 -0.025 0.000 0.880 158 N CB 0.221 38.689 38.487 -0.032 0.000 1.179 158 N HN 0.920 nan 8.380 nan 0.000 0.513 159 S N -0.951 114.738 115.700 -0.018 0.000 2.599 159 S HA 0.667 5.042 4.470 -0.158 0.000 0.287 159 S C -0.950 173.690 174.600 0.067 0.000 1.105 159 S CA -0.682 57.517 58.200 -0.002 0.000 0.899 159 S CB 2.472 65.711 63.200 0.064 0.000 1.100 159 S HN 0.124 nan 8.310 nan 0.000 0.482 160 Q N 0.388 120.242 119.800 0.091 0.000 2.345 160 Q HA 0.489 4.734 4.340 -0.158 0.000 0.275 160 Q C -1.398 174.680 176.000 0.130 0.000 1.063 160 Q CA -0.650 55.208 55.803 0.091 0.000 0.819 160 Q CB 2.657 31.429 28.738 0.056 0.000 1.356 160 Q HN 0.889 nan 8.270 nan 0.000 0.418 161 E N 0.009 120.280 120.200 0.119 0.000 2.359 161 E HA 0.801 5.056 4.350 -0.158 0.000 0.266 161 E C -1.196 175.466 176.600 0.104 0.000 0.920 161 E CA -0.870 55.609 56.400 0.131 0.000 0.788 161 E CB 2.088 31.873 29.700 0.142 0.000 1.279 161 E HN 0.506 nan 8.360 nan 0.000 0.438 162 S N 0.017 115.785 115.700 0.113 0.000 2.579 162 S HA 0.646 5.021 4.470 -0.158 0.000 0.272 162 S C -1.027 173.645 174.600 0.121 0.000 1.141 162 S CA -0.816 57.443 58.200 0.099 0.000 0.843 162 S CB 1.514 64.762 63.200 0.079 0.000 1.122 162 S HN 0.438 nan 8.310 nan 0.000 0.468 163 V N 1.763 121.745 119.914 0.113 0.000 2.735 163 V HA 0.707 4.732 4.120 -0.158 0.000 0.310 163 V C 0.630 176.796 176.094 0.120 0.000 1.061 163 V CA -0.568 61.814 62.300 0.136 0.000 0.913 163 V CB 1.723 33.622 31.823 0.127 0.000 1.005 163 V HN 1.171 nan 8.190 nan 0.000 0.428 164 T N 0.440 115.069 114.554 0.124 0.000 2.828 164 T HA 0.411 4.666 4.350 -0.158 0.000 0.290 164 T C 0.035 174.826 174.700 0.152 0.000 1.019 164 T CA -0.649 61.512 62.100 0.102 0.000 1.031 164 T CB 0.981 69.883 68.868 0.058 0.000 1.001 164 T HN 0.608 nan 8.240 nan 0.000 0.531 165 E N 0.694 120.957 120.200 0.106 0.000 2.409 165 E HA 0.049 4.304 4.350 -0.158 0.000 0.257 165 E C 0.232 176.831 176.600 -0.003 0.000 1.150 165 E CA -0.222 56.246 56.400 0.112 0.000 0.942 165 E CB 0.456 30.200 29.700 0.073 0.000 0.979 165 E HN 0.761 nan 8.360 nan 0.000 0.447 166 Q N 1.675 121.409 119.800 -0.109 0.000 2.274 166 Q HA -0.080 4.165 4.340 -0.158 0.000 0.280 166 Q C -0.186 175.655 176.000 -0.266 0.000 1.047 166 Q CA 0.081 55.594 55.803 -0.484 0.000 0.907 166 Q CB 0.536 28.989 28.738 -0.476 0.000 1.171 166 Q HN 0.317 nan 8.270 nan 0.000 0.381 167 D N 2.251 122.481 120.400 -0.283 0.000 2.425 167 D HA -0.050 4.495 4.640 -0.158 0.000 0.247 167 D C 0.649 176.883 176.300 -0.109 0.000 1.147 167 D CA 0.454 54.362 54.000 -0.153 0.000 0.879 167 D CB 1.066 41.777 40.800 -0.148 0.000 1.179 167 D HN 0.784 nan 8.370 nan 0.000 0.456 168 S N 3.909 119.583 115.700 -0.043 0.000 2.382 168 S HA -0.274 4.101 4.470 -0.158 0.000 0.228 168 S C 1.763 176.341 174.600 -0.036 0.000 1.027 168 S CA 1.384 59.580 58.200 -0.006 0.000 0.991 168 S CB -0.186 63.017 63.200 0.005 0.000 0.823 168 S HN 0.711 nan 8.310 nan 0.000 0.469 169 K N 2.478 122.847 120.400 -0.051 0.000 2.031 169 K HA -0.085 4.140 4.320 -0.158 0.000 0.205 169 K C 1.454 178.013 176.600 -0.068 0.000 1.049 169 K CA 1.704 57.960 56.287 -0.052 0.000 0.939 169 K CB -0.390 32.084 32.500 -0.043 0.000 0.717 169 K HN 0.543 nan 8.250 nan 0.000 0.438 170 D N -1.515 118.831 120.400 -0.090 0.000 2.474 170 D HA 0.122 4.667 4.640 -0.158 0.000 0.213 170 D C -0.069 176.129 176.300 -0.171 0.000 1.120 170 D CA 0.180 54.114 54.000 -0.110 0.000 0.836 170 D CB 0.757 41.506 40.800 -0.085 0.000 1.019 170 D HN 0.166 nan 8.370 nan 0.000 0.507 171 S N -1.058 114.516 115.700 -0.210 0.000 3.228 171 S HA -0.181 4.194 4.470 -0.158 0.000 0.282 171 S C 0.602 174.978 174.600 -0.375 0.000 1.286 171 S CA 1.020 59.034 58.200 -0.309 0.000 1.066 171 S CB -2.617 60.387 63.200 -0.326 0.000 1.277 171 S HN 0.859 nan 8.310 nan 0.000 0.661 172 T N -0.968 113.403 114.554 -0.306 0.000 2.862 172 T HA 0.708 4.963 4.350 -0.158 0.000 0.276 172 T C -0.197 174.178 174.700 -0.542 0.000 0.974 172 T CA -0.471 61.459 62.100 -0.283 0.000 0.966 172 T CB 0.841 69.623 68.868 -0.144 0.000 1.072 172 T HN 0.204 nan 8.240 nan 0.000 0.538 173 Y N -0.704 119.335 120.300 -0.434 0.000 2.549 173 Y HA 0.630 5.085 4.550 -0.158 0.000 0.339 173 Y C 0.641 176.048 175.900 -0.822 0.000 1.053 173 Y CA -0.828 56.934 58.100 -0.563 0.000 1.105 173 Y CB 2.541 40.625 38.460 -0.627 0.000 1.258 173 Y HN 0.740 nan 8.280 nan 0.000 0.478 174 S N 1.744 117.316 115.700 -0.214 0.000 2.634 174 S HA 0.749 5.125 4.470 -0.158 0.000 0.296 174 S C -1.713 173.019 174.600 0.221 0.000 1.104 174 S CA -0.802 57.389 58.200 -0.014 0.000 0.920 174 S CB 1.919 65.156 63.200 0.061 0.000 1.111 174 S HN 0.558 nan 8.310 nan 0.000 0.493 175 L N 0.978 122.437 121.223 0.393 0.000 2.445 175 L HA 0.741 4.986 4.340 -0.158 0.000 0.262 175 L C -1.013 176.005 176.870 0.248 0.000 0.974 175 L CA -0.103 54.933 54.840 0.326 0.000 0.822 175 L CB 2.145 44.442 42.059 0.396 0.000 1.339 175 L HN 0.636 nan 8.230 nan 0.000 0.409 176 S N 1.935 117.754 115.700 0.199 0.000 2.473 176 S HA 0.688 5.063 4.470 -0.158 0.000 0.307 176 S C -1.099 173.625 174.600 0.206 0.000 1.094 176 S CA -0.381 57.937 58.200 0.196 0.000 1.070 176 S CB 1.579 64.872 63.200 0.154 0.000 1.019 176 S HN 0.643 nan 8.310 nan 0.000 0.480 177 S N 2.886 118.748 115.700 0.269 0.000 2.532 177 S HA 0.671 5.046 4.470 -0.158 0.000 0.299 177 S C -0.986 173.891 174.600 0.461 0.000 1.105 177 S CA -0.424 57.989 58.200 0.354 0.000 1.018 177 S CB 1.180 64.617 63.200 0.394 0.000 1.021 177 S HN 0.670 nan 8.310 nan 0.000 0.483 178 T N 5.054 119.787 114.554 0.297 0.000 2.770 178 T HA 0.425 4.680 4.350 -0.158 0.000 0.283 178 T C -0.662 173.992 174.700 -0.076 0.000 0.988 178 T CA -0.382 61.805 62.100 0.145 0.000 0.957 178 T CB 0.949 69.856 68.868 0.065 0.000 0.930 178 T HN 0.571 nan 8.240 nan 0.000 0.443 179 L N 4.110 125.051 121.223 -0.470 0.000 2.276 179 L HA 0.565 4.810 4.340 -0.158 0.000 0.286 179 L C -0.233 176.428 176.870 -0.348 0.000 1.061 179 L CA 0.321 54.738 54.840 -0.704 0.000 0.807 179 L CB 0.905 42.031 42.059 -1.554 0.000 1.177 179 L HN 0.561 nan 8.230 nan 0.000 0.429 180 T N 6.633 121.061 114.554 -0.210 0.000 2.786 180 T HA 0.637 4.892 4.350 -0.158 0.000 0.283 180 T C -0.453 174.206 174.700 -0.067 0.000 0.992 180 T CA -0.325 61.703 62.100 -0.121 0.000 0.954 180 T CB 0.789 69.608 68.868 -0.080 0.000 0.934 180 T HN 0.445 nan 8.240 nan 0.000 0.440 181 L N 2.071 123.271 121.223 -0.038 0.000 2.371 181 L HA 0.622 4.867 4.340 -0.158 0.000 0.262 181 L C 0.649 177.535 176.870 0.027 0.000 1.006 181 L CA -1.200 53.663 54.840 0.037 0.000 0.818 181 L CB 2.269 44.417 42.059 0.148 0.000 1.354 181 L HN 0.699 nan 8.230 nan 0.000 0.415 182 S N 0.237 115.969 115.700 0.052 0.000 2.579 182 S HA 0.099 4.474 4.470 -0.158 0.000 0.275 182 S C 0.890 175.543 174.600 0.088 0.000 1.345 182 S CA -0.332 57.895 58.200 0.046 0.000 1.031 182 S CB 1.184 64.410 63.200 0.043 0.000 0.892 182 S HN 0.768 nan 8.310 nan 0.000 0.529 183 K N 1.431 121.868 120.400 0.063 0.000 2.063 183 K HA -0.181 4.044 4.320 -0.158 0.000 0.208 183 K C 2.245 178.931 176.600 0.144 0.000 1.048 183 K CA 1.548 57.896 56.287 0.102 0.000 0.928 183 K CB -0.965 31.567 32.500 0.053 0.000 0.713 183 K HN 0.826 nan 8.250 nan 0.000 0.442 184 A N 1.577 124.449 122.820 0.088 0.000 1.908 184 A HA -0.199 4.026 4.320 -0.158 0.000 0.218 184 A C 1.752 179.376 177.584 0.066 0.000 1.181 184 A CA 2.042 54.116 52.037 0.062 0.000 0.627 184 A CB -0.464 18.558 19.000 0.036 0.000 0.818 184 A HN 0.382 nan 8.150 nan 0.000 0.445 185 D N -1.982 118.479 120.400 0.103 0.000 2.123 185 D HA -0.104 4.441 4.640 -0.158 0.000 0.200 185 D C 1.693 178.127 176.300 0.223 0.000 0.976 185 D CA 1.298 55.373 54.000 0.124 0.000 0.831 185 D CB -0.426 40.468 40.800 0.157 0.000 0.974 185 D HN 0.559 nan 8.370 nan 0.000 0.469 186 Y N 2.108 122.497 120.300 0.148 0.000 2.128 186 Y HA -0.188 4.265 4.550 -0.161 0.000 0.284 186 Y C 1.739 177.769 175.900 0.218 0.000 1.154 186 Y CA 1.681 59.913 58.100 0.220 0.000 1.149 186 Y CB -0.082 38.421 38.460 0.071 0.000 0.976 186 Y HN -0.023 nan 8.280 nan 0.000 0.505 187 E N -0.535 119.715 120.200 0.084 0.000 2.502 187 E HA -0.083 4.172 4.350 -0.158 0.000 0.194 187 E C 1.413 177.953 176.600 -0.100 0.000 1.062 187 E CA 0.144 56.523 56.400 -0.037 0.000 0.867 187 E CB 0.107 29.837 29.700 0.051 0.000 0.888 187 E HN 0.233 nan 8.360 nan 0.000 0.510 188 K N 0.272 120.558 120.400 -0.189 0.000 2.525 188 K HA 0.093 4.318 4.320 -0.158 0.000 0.192 188 K C -0.066 176.196 176.600 -0.564 0.000 1.029 188 K CA 0.546 56.596 56.287 -0.395 0.000 1.029 188 K CB -0.088 32.101 32.500 -0.519 0.000 0.814 188 K HN 0.292 nan 8.250 nan 0.000 0.503 189 H N -1.755 117.282 119.070 -0.054 0.000 2.895 189 H HA 0.286 4.823 4.556 -0.032 0.000 0.373 189 H C 0.670 175.938 175.328 -0.101 0.000 1.174 189 H CA -0.714 55.262 56.048 -0.120 0.000 1.144 189 H CB 2.637 32.258 29.762 -0.234 0.000 1.793 189 H HN -0.251 nan 8.280 nan 0.000 0.551 190 K N 0.856 121.253 120.400 -0.005 0.000 2.214 190 K HA 0.195 4.420 4.320 -0.158 0.000 0.210 190 K C -0.022 176.552 176.600 -0.043 0.000 1.036 190 K CA 0.282 56.569 56.287 -0.000 0.000 0.958 190 K CB 0.748 33.243 32.500 -0.008 0.000 0.973 190 K HN 0.253 nan 8.250 nan 0.000 0.466 191 V N 1.862 121.658 119.914 -0.197 0.000 2.407 191 V HA 0.350 4.376 4.120 -0.158 0.000 0.278 191 V C -1.675 174.124 176.094 -0.493 0.000 1.037 191 V CA -0.587 61.573 62.300 -0.234 0.000 0.900 191 V CB 0.614 32.357 31.823 -0.133 0.000 0.983 191 V HN 0.194 nan 8.190 nan 0.000 0.459 192 Y N 4.834 124.875 120.300 -0.433 0.000 2.341 192 Y HA 0.817 5.296 4.550 -0.118 0.000 0.338 192 Y C 0.341 176.088 175.900 -0.255 0.000 0.965 192 Y CA -0.032 57.828 58.100 -0.399 0.000 1.108 192 Y CB 2.163 40.176 38.460 -0.745 0.000 1.180 192 Y HN 0.978 nan 8.280 nan 0.000 0.458 193 A N 1.952 124.836 122.820 0.106 0.000 2.455 193 A HA 0.635 4.860 4.320 -0.158 0.000 0.300 193 A C -1.665 175.901 177.584 -0.030 0.000 1.040 193 A CA -0.688 51.364 52.037 0.026 0.000 0.697 193 A CB 1.044 20.015 19.000 -0.047 0.000 1.265 193 A HN 0.816 nan 8.150 nan 0.000 0.407 194 c N 2.066 120.529 118.600 -0.229 0.000 2.301 194 c HA 0.707 5.182 4.570 -0.158 0.000 0.323 194 c C -0.099 173.796 174.090 -0.325 0.000 1.265 194 c CA -0.266 55.733 56.329 -0.551 0.000 1.503 194 c CB -0.200 41.941 42.510 -0.615 0.000 2.195 194 c HN 0.908 nan 8.230 nan 0.000 0.477 195 E N 4.486 124.505 120.200 -0.302 0.000 2.151 195 E HA 0.624 4.879 4.350 -0.158 0.000 0.275 195 E C -1.361 175.119 176.600 -0.200 0.000 0.936 195 E CA -0.375 55.906 56.400 -0.199 0.000 0.777 195 E CB 1.374 30.991 29.700 -0.138 0.000 1.108 195 E HN 0.591 nan 8.360 nan 0.000 0.401 196 V N 4.077 123.888 119.914 -0.171 0.000 2.448 196 V HA 0.376 4.401 4.120 -0.158 0.000 0.295 196 V C -0.248 175.774 176.094 -0.120 0.000 1.025 196 V CA -0.591 61.609 62.300 -0.167 0.000 0.859 196 V CB 1.934 33.642 31.823 -0.191 0.000 0.988 196 V HN 0.757 nan 8.190 nan 0.000 0.431 197 T N 3.946 118.437 114.554 -0.105 0.000 2.829 197 T HA 0.696 4.951 4.350 -0.158 0.000 0.280 197 T C -1.101 173.581 174.700 -0.031 0.000 0.999 197 T CA -0.454 61.606 62.100 -0.066 0.000 0.983 197 T CB 1.069 69.897 68.868 -0.067 0.000 0.968 197 T HN 0.898 nan 8.240 nan 0.000 0.446 198 H N 0.502 119.495 119.070 -0.128 0.000 3.121 198 H HA 0.237 4.698 4.556 -0.159 0.000 0.337 198 H C 0.691 175.977 175.328 -0.069 0.000 1.198 198 H CA -0.510 55.462 56.048 -0.127 0.000 1.274 198 H CB 1.538 31.189 29.762 -0.184 0.000 1.954 198 H HN 0.558 nan 8.280 nan 0.000 0.531 199 Q N 2.602 122.101 119.800 -0.501 0.000 2.152 199 Q HA -0.112 4.133 4.340 -0.158 0.000 0.206 199 Q C 1.377 177.324 176.000 -0.089 0.000 0.985 199 Q CA 2.108 57.732 55.803 -0.298 0.000 0.863 199 Q CB -0.321 28.199 28.738 -0.364 0.000 0.904 199 Q HN 0.875 nan 8.270 nan 0.000 0.422 200 G N -0.011 108.852 108.800 0.105 0.000 2.848 200 G HA2 0.051 3.916 3.960 -0.158 0.000 0.208 200 G HA3 0.051 3.916 3.960 -0.158 0.000 0.208 200 G C 0.125 175.118 174.900 0.154 0.000 1.152 200 G CA -0.173 45.064 45.100 0.228 0.000 0.789 200 G HN 0.138 nan 8.290 nan 0.000 0.531 201 L N 0.846 122.142 121.223 0.121 0.000 2.295 201 L HA 0.431 4.676 4.340 -0.158 0.000 0.285 201 L C 1.361 178.244 176.870 0.021 0.000 1.035 201 L CA -0.191 54.682 54.840 0.055 0.000 0.806 201 L CB 1.441 43.522 42.059 0.036 0.000 1.214 201 L HN -0.033 nan 8.230 nan 0.000 0.426 202 S N 0.878 116.584 115.700 0.010 0.000 2.382 202 S HA -0.039 4.336 4.470 -0.158 0.000 0.228 202 S C 0.683 175.277 174.600 -0.010 0.000 1.027 202 S CA 1.190 59.391 58.200 0.000 0.000 0.991 202 S CB 0.003 63.203 63.200 -0.000 0.000 0.823 202 S HN 0.815 nan 8.310 nan 0.000 0.469 203 S N -0.057 115.633 115.700 -0.016 0.000 2.685 203 S HA 0.663 5.038 4.470 -0.158 0.000 0.282 203 S C -3.368 171.212 174.600 -0.033 0.000 1.159 203 S CA -1.767 56.418 58.200 -0.024 0.000 0.833 203 S CB 0.905 64.090 63.200 -0.025 0.000 1.151 203 S HN -0.074 nan 8.310 nan 0.000 0.485 204 P HA 0.440 nan 4.420 nan 0.000 0.274 204 P C -1.117 176.145 177.300 -0.065 0.000 1.231 204 P CA -0.500 62.566 63.100 -0.056 0.000 0.790 204 P CB 0.480 32.143 31.700 -0.061 0.000 0.951 205 V N 2.756 122.620 119.914 -0.083 0.000 2.435 205 V HA 0.350 4.375 4.120 -0.158 0.000 0.290 205 V C 0.072 176.100 176.094 -0.109 0.000 1.030 205 V CA 0.027 62.270 62.300 -0.094 0.000 0.881 205 V CB 1.631 33.386 31.823 -0.113 0.000 0.983 205 V HN 0.563 nan 8.190 nan 0.000 0.445 206 T N 5.493 119.990 114.554 -0.096 0.000 2.809 206 T HA 0.489 4.744 4.350 -0.158 0.000 0.284 206 T C -0.480 174.168 174.700 -0.087 0.000 0.992 206 T CA -0.710 61.331 62.100 -0.099 0.000 0.957 206 T CB 1.252 70.072 68.868 -0.080 0.000 0.942 206 T HN 0.357 nan 8.240 nan 0.000 0.439 207 K N 1.735 122.078 120.400 -0.095 0.000 2.164 207 K HA 0.825 5.050 4.320 -0.158 0.000 0.258 207 K C -0.437 176.160 176.600 -0.004 0.000 0.951 207 K CA -0.615 55.639 56.287 -0.055 0.000 0.844 207 K CB 1.842 34.297 32.500 -0.074 0.000 1.099 207 K HN 0.528 nan 8.250 nan 0.000 0.435 208 S N 1.784 117.517 115.700 0.054 0.000 2.556 208 S HA 0.797 5.172 4.470 -0.158 0.000 0.271 208 S C -1.751 172.970 174.600 0.202 0.000 1.135 208 S CA -0.790 57.451 58.200 0.069 0.000 0.858 208 S CB 0.339 63.548 63.200 0.015 0.000 1.114 208 S HN 0.413 nan 8.310 nan 0.000 0.468 209 F N 1.090 121.125 119.950 0.142 0.000 2.629 209 F HA 0.755 5.198 4.527 -0.141 0.000 0.316 209 F C -0.786 175.118 175.800 0.174 0.000 1.081 209 F CA -1.112 56.969 58.000 0.136 0.000 0.954 209 F CB 0.854 39.935 39.000 0.136 0.000 1.337 209 F HN 0.325 nan 8.300 nan 0.000 0.474 210 N N 1.357 120.258 118.700 0.335 0.000 2.421 210 N HA 0.292 4.937 4.740 -0.158 0.000 0.285 210 N C -0.946 174.810 175.510 0.410 0.000 1.027 210 N CA -0.676 52.516 53.050 0.237 0.000 0.918 210 N CB 1.729 40.306 38.487 0.150 0.000 1.152 210 N HN 0.637 nan 8.380 nan 0.000 0.485 211 R N 1.509 122.217 120.500 0.347 0.000 2.480 211 R HA 0.325 4.570 4.340 -0.158 0.000 0.303 211 R C 0.498 176.913 176.300 0.191 0.000 0.985 211 R CA 0.763 57.045 56.100 0.302 0.000 1.051 211 R CB -0.440 29.910 30.300 0.084 0.000 0.935 211 R HN 0.826 nan 8.270 nan 0.000 0.410 212 G N 0.000 108.912 108.800 0.187 0.000 5.446 212 G HA2 0.000 3.865 3.960 -0.158 0.000 0.244 212 G HA3 0.000 3.865 3.960 -0.158 0.000 0.244 212 G CA 0.000 45.172 45.100 0.121 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925