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 1pd5_1_H DATA FIRST_RESID 4 DATA SEQUENCE KITGYTTVDI SQWHRKEHFE AFQSVAQCTY NQTVQLDITA FLKTVKKNKH DATA SEQUENCE KFYPAFIHIL ARLMNAHPEF RMAMKDGELV IWDSVHPCYT VFHEQTETFS DATA SEQUENCE SLWSEYHDDF RQFLHIYSQD VACYGENLAY FPKGFIENMF FVSANPWVSF DATA SEQUENCE TSFDLNVANM DNFFAPVFTM GKYYTQGDKV LMPLAIQVHH AVCDGFHVGR DATA SEQUENCE MLNELQQYCD EWQGGA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.561 176.600 -0.065 0.000 0.988 4 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 4 K CB 0.000 32.585 32.500 0.142 0.000 1.064 5 I N 2.828 123.392 120.570 -0.010 0.000 2.796 5 I HA 0.025 4.195 4.170 -0.000 0.000 0.279 5 I C 0.071 176.199 176.117 0.019 0.000 1.289 5 I CA -0.470 60.811 61.300 -0.033 0.000 1.021 5 I CB 1.385 39.377 38.000 -0.013 0.000 1.414 5 I HN 0.767 nan 8.210 nan 0.000 0.562 6 T N 1.886 116.444 114.554 0.007 0.000 2.232 6 T HA -0.101 4.249 4.350 -0.000 0.000 0.177 6 T C 0.830 175.696 174.700 0.276 0.000 1.115 6 T CA 0.464 62.617 62.100 0.089 0.000 2.562 6 T CB -0.332 68.422 68.868 -0.189 0.000 0.912 6 T HN 0.678 nan 8.240 nan 0.000 0.370 7 G N 3.124 112.048 108.800 0.207 0.000 2.621 7 G HA2 0.577 4.537 3.960 -0.000 0.000 0.271 7 G HA3 0.577 4.537 3.960 -0.000 0.000 0.271 7 G C -0.626 174.455 174.900 0.301 0.000 1.236 7 G CA -0.532 44.640 45.100 0.120 0.000 0.958 7 G HN 1.641 nan 8.290 nan 0.000 0.512 8 Y N -2.725 117.641 120.300 0.110 0.000 2.717 8 Y HA 0.602 5.152 4.550 -0.000 0.000 0.345 8 Y C -0.383 175.475 175.900 -0.069 0.000 1.187 8 Y CA -0.930 57.179 58.100 0.016 0.000 1.128 8 Y CB 0.455 38.856 38.460 -0.098 0.000 1.360 8 Y HN 1.053 nan 8.280 nan 0.000 0.467 9 T N -1.648 113.019 114.554 0.188 0.000 2.716 9 T HA 0.774 5.123 4.350 -0.000 0.000 0.286 9 T C -1.089 173.631 174.700 0.033 0.000 1.052 9 T CA -0.838 61.310 62.100 0.081 0.000 1.024 9 T CB 1.660 70.500 68.868 -0.045 0.000 1.349 9 T HN 0.813 nan 8.240 nan 0.000 0.525 10 T N 1.363 115.888 114.554 -0.049 0.000 2.779 10 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 10 T C -0.132 174.430 174.700 -0.230 0.000 0.987 10 T CA -0.457 61.568 62.100 -0.125 0.000 0.966 10 T CB 1.204 70.025 68.868 -0.079 0.000 0.933 10 T HN 0.624 nan 8.240 nan 0.000 0.442 11 V N 3.706 123.409 119.914 -0.352 0.000 2.585 11 V HA 0.088 4.208 4.120 -0.000 0.000 0.296 11 V C 0.593 176.426 176.094 -0.436 0.000 1.035 11 V CA -0.191 61.789 62.300 -0.533 0.000 1.084 11 V CB 0.816 32.124 31.823 -0.858 0.000 0.953 11 V HN 0.810 nan 8.190 nan 0.000 0.483 12 D N 4.868 125.024 120.400 -0.408 0.000 2.479 12 D HA 0.220 4.860 4.640 -0.000 0.000 0.218 12 D C 1.137 177.315 176.300 -0.203 0.000 1.131 12 D CA -0.326 53.526 54.000 -0.246 0.000 0.916 12 D CB 0.470 41.163 40.800 -0.178 0.000 1.022 12 D HN 0.353 nan 8.370 nan 0.000 0.515 13 I N 1.870 122.346 120.570 -0.157 0.000 2.194 13 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 13 I C 2.117 178.294 176.117 0.099 0.000 1.093 13 I CA 1.224 62.529 61.300 0.009 0.000 1.355 13 I CB -0.918 37.090 38.000 0.014 0.000 1.046 13 I HN 0.394 nan 8.210 nan 0.000 0.413 14 S N -0.021 115.699 115.700 0.033 0.000 2.481 14 S HA -0.107 4.362 4.470 -0.000 0.000 0.231 14 S C 1.644 176.265 174.600 0.035 0.000 0.996 14 S CA 0.502 58.729 58.200 0.045 0.000 0.942 14 S CB -0.159 63.054 63.200 0.022 0.000 0.768 14 S HN 0.407 nan 8.310 nan 0.000 0.520 15 Q N -0.259 119.546 119.800 0.008 0.000 2.320 15 Q HA 0.226 4.566 4.340 -0.000 0.000 0.201 15 Q C -0.786 175.205 176.000 -0.015 0.000 0.910 15 Q CA -0.040 55.744 55.803 -0.031 0.000 0.946 15 Q CB -0.121 28.578 28.738 -0.066 0.000 1.062 15 Q HN 0.685 nan 8.270 nan 0.000 0.503 16 W N 1.342 122.546 121.300 -0.161 0.000 2.331 16 W HA 0.162 4.821 4.660 -0.000 0.000 0.306 16 W C 0.835 177.301 176.519 -0.088 0.000 1.162 16 W CA -1.016 56.242 57.345 -0.145 0.000 1.232 16 W CB 0.491 29.896 29.460 -0.093 0.000 1.235 16 W HN 0.192 nan 8.180 nan 0.000 0.479 17 H N 3.841 123.003 119.070 0.153 0.000 2.489 17 H HA -0.040 4.516 4.556 -0.000 0.000 0.293 17 H C 1.372 176.558 175.328 -0.238 0.000 1.066 17 H CA 1.336 57.362 56.048 -0.035 0.000 1.305 17 H CB 0.275 30.033 29.762 -0.007 0.000 1.386 17 H HN 0.376 nan 8.280 nan 0.000 0.551 18 R N 1.411 121.470 120.500 -0.734 0.000 2.356 18 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 18 R C 1.843 177.878 176.300 -0.441 0.000 0.929 18 R CA 0.044 55.695 56.100 -0.749 0.000 1.084 18 R CB 0.150 29.683 30.300 -1.279 0.000 1.105 18 R HN 0.414 nan 8.270 nan 0.000 0.515 19 K N 1.525 121.835 120.400 -0.150 0.000 2.107 19 K HA -0.256 4.064 4.320 -0.000 0.000 0.211 19 K C 1.123 177.786 176.600 0.104 0.000 1.049 19 K CA 1.965 58.324 56.287 0.119 0.000 0.927 19 K CB -0.192 32.415 32.500 0.178 0.000 0.714 19 K HN 0.291 nan 8.250 nan 0.000 0.452 20 E N 0.209 120.421 120.200 0.021 0.000 2.107 20 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 20 E C 2.006 178.498 176.600 -0.180 0.000 0.982 20 E CA 1.209 57.538 56.400 -0.117 0.000 0.809 20 E CB -0.228 29.329 29.700 -0.238 0.000 0.756 20 E HN 0.574 nan 8.360 nan 0.000 0.459 21 H N 0.016 119.000 119.070 -0.142 0.000 2.387 21 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 21 H C 1.714 177.009 175.328 -0.054 0.000 1.090 21 H CA 1.348 57.292 56.048 -0.173 0.000 1.332 21 H CB -0.413 29.362 29.762 0.023 0.000 1.386 21 H HN 0.153 nan 8.280 nan 0.000 0.516 22 F N 1.621 121.596 119.950 0.041 0.000 2.075 22 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 22 F C 2.304 178.158 175.800 0.091 0.000 1.113 22 F CA 1.461 59.520 58.000 0.098 0.000 1.218 22 F CB -0.066 38.995 39.000 0.103 0.000 0.984 22 F HN 0.022 nan 8.300 nan 0.000 0.472 23 E N 0.196 120.458 120.200 0.103 0.000 2.114 23 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 23 E C 2.189 178.703 176.600 -0.143 0.000 1.008 23 E CA 1.818 58.213 56.400 -0.008 0.000 0.810 23 E CB -0.431 29.277 29.700 0.013 0.000 0.739 23 E HN 0.509 nan 8.360 nan 0.000 0.456 24 A N -0.398 122.286 122.820 -0.227 0.000 1.874 24 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 24 A C 1.798 179.184 177.584 -0.330 0.000 1.189 24 A CA 0.921 52.747 52.037 -0.352 0.000 0.615 24 A CB -0.643 18.019 19.000 -0.564 0.000 0.830 24 A HN 0.310 nan 8.150 nan 0.000 0.443 25 F N -0.163 119.723 119.950 -0.106 0.000 2.771 25 F HA -0.011 4.515 4.527 -0.000 0.000 0.299 25 F C 2.268 178.067 175.800 -0.002 0.000 1.177 25 F CA 0.370 58.343 58.000 -0.045 0.000 1.450 25 F CB 0.175 39.187 39.000 0.021 0.000 1.114 25 F HN 0.188 nan 8.300 nan 0.000 0.587 26 Q N -0.102 119.672 119.800 -0.043 0.000 2.425 26 Q HA 0.044 4.384 4.340 -0.000 0.000 0.204 26 Q C 1.356 177.354 176.000 -0.004 0.000 0.933 26 Q CA 0.855 56.604 55.803 -0.090 0.000 0.939 26 Q CB 0.406 28.918 28.738 -0.377 0.000 1.044 26 Q HN 0.538 nan 8.270 nan 0.000 0.513 27 S N -1.649 114.046 115.700 -0.008 0.000 4.274 27 S HA 0.006 4.476 4.470 -0.000 0.000 0.171 27 S C 1.489 176.084 174.600 -0.009 0.000 1.154 27 S CA 0.333 58.529 58.200 -0.007 0.000 1.145 27 S CB -0.716 62.465 63.200 -0.032 0.000 1.986 27 S HN -0.024 nan 8.310 nan 0.000 0.795 28 V N 0.713 120.601 119.914 -0.043 0.000 2.594 28 V HA 0.374 4.494 4.120 -0.000 0.000 0.253 28 V C 1.844 177.916 176.094 -0.035 0.000 1.069 28 V CA 1.599 63.874 62.300 -0.042 0.000 1.082 28 V CB -1.419 30.367 31.823 -0.061 0.000 0.680 28 V HN 0.919 nan 8.190 nan 0.000 0.469 29 A N -0.903 121.885 122.820 -0.052 0.000 2.630 29 A HA 0.307 4.627 4.320 -0.000 0.000 0.290 29 A C 0.895 178.557 177.584 0.129 0.000 1.267 29 A CA -0.380 51.653 52.037 -0.006 0.000 0.950 29 A CB -0.428 18.493 19.000 -0.132 0.000 1.144 29 A HN 0.582 nan 8.150 nan 0.000 0.527 30 Q N 0.847 120.714 119.800 0.111 0.000 2.308 30 Q HA 0.188 4.528 4.340 -0.000 0.000 0.313 30 Q C -0.306 175.759 176.000 0.109 0.000 1.075 30 Q CA 0.694 56.589 55.803 0.154 0.000 0.995 30 Q CB 0.076 28.894 28.738 0.132 0.000 1.107 30 Q HN 0.792 nan 8.270 nan 0.000 0.380 31 C N 0.773 120.106 119.300 0.055 0.000 3.173 31 C HA 0.761 5.221 4.460 -0.000 0.000 0.310 31 C C -0.067 174.838 174.990 -0.142 0.000 1.306 31 C CA -1.002 58.021 59.018 0.009 0.000 1.426 31 C CB 1.640 29.450 27.740 0.116 0.000 1.800 31 C HN 0.725 nan 8.230 nan 0.000 0.470 32 T N 0.529 115.051 114.554 -0.053 0.000 2.952 32 T HA 0.855 5.205 4.350 -0.000 0.000 0.286 32 T C -1.207 173.561 174.700 0.114 0.000 1.024 32 T CA -0.201 61.875 62.100 -0.040 0.000 1.029 32 T CB 1.007 69.887 68.868 0.020 0.000 1.094 32 T HN 1.105 nan 8.240 nan 0.000 0.515 33 Y N 0.118 120.393 120.300 -0.043 0.000 2.562 33 Y HA 0.770 5.320 4.550 -0.000 0.000 0.345 33 Y C -1.043 174.855 175.900 -0.004 0.000 1.045 33 Y CA -1.370 56.714 58.100 -0.027 0.000 1.028 33 Y CB 0.970 39.397 38.460 -0.055 0.000 1.297 33 Y HN 0.516 nan 8.280 nan 0.000 0.463 34 N N 0.906 119.659 118.700 0.088 0.000 2.312 34 N HA 0.589 5.328 4.740 -0.000 0.000 0.296 34 N C -1.794 173.786 175.510 0.116 0.000 1.193 34 N CA -1.118 51.962 53.050 0.049 0.000 0.773 34 N CB 2.263 40.789 38.487 0.065 0.000 1.435 34 N HN 0.691 nan 8.380 nan 0.000 0.484 35 Q N -0.015 119.849 119.800 0.106 0.000 2.284 35 Q HA 0.521 4.860 4.340 -0.000 0.000 0.269 35 Q C -1.454 174.650 176.000 0.174 0.000 1.026 35 Q CA -0.636 55.250 55.803 0.137 0.000 0.831 35 Q CB 2.414 31.230 28.738 0.130 0.000 1.322 35 Q HN 0.558 nan 8.270 nan 0.000 0.419 36 T N 1.124 115.797 114.554 0.199 0.000 2.856 36 T HA 0.660 5.010 4.350 -0.000 0.000 0.283 36 T C -1.206 173.611 174.700 0.196 0.000 1.008 36 T CA -0.533 61.722 62.100 0.258 0.000 0.997 36 T CB 1.757 70.829 68.868 0.341 0.000 0.992 36 T HN 0.293 nan 8.240 nan 0.000 0.454 37 V N 2.212 122.237 119.914 0.186 0.000 3.007 37 V HA 0.443 4.563 4.120 -0.000 0.000 0.311 37 V C -1.394 174.768 176.094 0.113 0.000 1.120 37 V CA -0.847 61.534 62.300 0.135 0.000 0.980 37 V CB 2.424 34.320 31.823 0.123 0.000 1.033 37 V HN 0.740 nan 8.190 nan 0.000 0.429 38 Q N 4.597 124.451 119.800 0.090 0.000 2.421 38 Q HA 0.386 4.726 4.340 -0.000 0.000 0.242 38 Q C -0.682 175.329 176.000 0.018 0.000 1.024 38 Q CA -0.104 55.740 55.803 0.068 0.000 0.891 38 Q CB 1.402 30.206 28.738 0.111 0.000 1.222 38 Q HN 0.552 nan 8.270 nan 0.000 0.483 39 L N 2.428 123.648 121.223 -0.005 0.000 2.326 39 L HA 0.250 4.590 4.340 -0.000 0.000 0.278 39 L C 0.022 176.868 176.870 -0.040 0.000 1.092 39 L CA -0.235 54.606 54.840 0.000 0.000 0.810 39 L CB 1.323 43.397 42.059 0.025 0.000 1.153 39 L HN 0.462 nan 8.230 nan 0.000 0.439 40 D N 5.233 125.622 120.400 -0.017 0.000 2.359 40 D HA 0.113 4.753 4.640 -0.000 0.000 0.250 40 D C 0.784 177.086 176.300 0.004 0.000 1.264 40 D CA -0.107 53.876 54.000 -0.029 0.000 0.911 40 D CB 0.405 41.196 40.800 -0.014 0.000 1.056 40 D HN 0.523 nan 8.370 nan 0.000 0.499 41 I N 0.426 120.982 120.570 -0.023 0.000 3.927 41 I HA 0.137 4.307 4.170 -0.000 0.000 0.332 41 I C 1.313 177.466 176.117 0.060 0.000 1.485 41 I CA -0.533 60.808 61.300 0.067 0.000 1.131 41 I CB 0.292 38.337 38.000 0.076 0.000 1.092 41 I HN -0.032 nan 8.210 nan 0.000 0.410 42 T N 1.786 116.336 114.554 -0.007 0.000 2.597 42 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 42 T C 2.101 176.815 174.700 0.023 0.000 1.053 42 T CA 2.354 64.440 62.100 -0.023 0.000 1.165 42 T CB -0.327 68.523 68.868 -0.031 0.000 0.863 42 T HN 0.616 nan 8.240 nan 0.000 0.427 43 A N 0.334 123.194 122.820 0.066 0.000 1.968 43 A HA 0.100 4.419 4.320 -0.000 0.000 0.217 43 A C 2.035 179.703 177.584 0.139 0.000 1.169 43 A CA 1.056 53.140 52.037 0.078 0.000 0.638 43 A CB -0.841 18.205 19.000 0.077 0.000 0.812 43 A HN 0.480 nan 8.150 nan 0.000 0.446 44 F N 0.119 120.122 119.950 0.088 0.000 2.128 44 F HA -0.044 4.483 4.527 -0.000 0.000 0.295 44 F C 1.906 177.813 175.800 0.179 0.000 1.100 44 F CA 1.385 59.489 58.000 0.173 0.000 1.260 44 F CB -0.165 38.964 39.000 0.215 0.000 1.009 44 F HN 0.153 nan 8.300 nan 0.000 0.476 45 L N 0.415 121.767 121.223 0.214 0.000 2.042 45 L HA -0.282 4.057 4.340 -0.000 0.000 0.210 45 L C 2.212 179.064 176.870 -0.031 0.000 1.076 45 L CA 1.883 56.765 54.840 0.070 0.000 0.749 45 L CB -0.474 41.534 42.059 -0.085 0.000 0.893 45 L HN 0.211 nan 8.230 nan 0.000 0.432 46 K N -1.397 118.980 120.400 -0.039 0.000 2.148 46 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 46 K C 1.880 178.419 176.600 -0.103 0.000 1.050 46 K CA 1.646 57.896 56.287 -0.062 0.000 0.942 46 K CB -0.202 32.266 32.500 -0.053 0.000 0.724 46 K HN 0.262 nan 8.250 nan 0.000 0.446 47 T N 0.883 115.355 114.554 -0.136 0.000 2.812 47 T HA -0.071 4.278 4.350 -0.000 0.000 0.264 47 T C 2.020 176.555 174.700 -0.275 0.000 1.042 47 T CA 0.821 62.782 62.100 -0.232 0.000 1.140 47 T CB -0.121 68.591 68.868 -0.260 0.000 0.870 47 T HN -0.071 nan 8.240 nan 0.000 0.445 48 V N 1.423 121.174 119.914 -0.272 0.000 2.287 48 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 48 V C 2.431 178.488 176.094 -0.062 0.000 1.053 48 V CA 1.767 63.983 62.300 -0.140 0.000 1.027 48 V CB -0.384 31.350 31.823 -0.148 0.000 0.646 48 V HN 0.451 nan 8.190 nan 0.000 0.447 49 K N -0.099 120.271 120.400 -0.051 0.000 2.062 49 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 49 K C 2.193 178.746 176.600 -0.078 0.000 1.051 49 K CA 1.392 57.660 56.287 -0.031 0.000 0.941 49 K CB -0.212 32.279 32.500 -0.015 0.000 0.719 49 K HN 0.424 nan 8.250 nan 0.000 0.440 50 K N 1.080 121.413 120.400 -0.113 0.000 2.211 50 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 50 K C 0.895 177.384 176.600 -0.186 0.000 1.047 50 K CA 1.539 57.747 56.287 -0.132 0.000 0.935 50 K CB 0.066 32.486 32.500 -0.134 0.000 0.728 50 K HN 0.146 nan 8.250 nan 0.000 0.452 51 N N 1.400 119.929 118.700 -0.286 0.000 2.187 51 N HA -0.021 4.719 4.740 -0.000 0.000 0.212 51 N C -0.981 174.229 175.510 -0.499 0.000 1.152 51 N CA 0.049 52.824 53.050 -0.458 0.000 0.872 51 N CB 0.544 38.560 38.487 -0.786 0.000 1.025 51 N HN 0.203 nan 8.380 nan 0.000 0.514 52 K N 1.436 121.695 120.400 -0.235 0.000 4.753 52 K HA -0.218 4.102 4.320 -0.000 0.000 0.281 52 K C -1.331 175.299 176.600 0.050 0.000 0.743 52 K CA 1.160 57.414 56.287 -0.054 0.000 0.788 52 K CB -1.835 30.654 32.500 -0.018 0.000 1.953 52 K HN 0.236 nan 8.250 nan 0.000 0.400 53 H N 2.137 121.284 119.070 0.129 0.000 2.541 53 H HA 0.317 4.873 4.556 -0.000 0.000 0.316 53 H C -0.016 175.450 175.328 0.230 0.000 1.043 53 H CA -1.062 55.123 56.048 0.228 0.000 1.232 53 H CB 1.418 31.346 29.762 0.277 0.000 1.406 53 H HN 0.226 nan 8.280 nan 0.000 0.469 54 K N 2.318 122.938 120.400 0.367 0.000 2.511 54 K HA -0.088 4.231 4.320 -0.000 0.000 0.280 54 K C 1.018 177.849 176.600 0.385 0.000 1.008 54 K CA 0.053 56.541 56.287 0.336 0.000 1.050 54 K CB 0.027 32.700 32.500 0.288 0.000 0.889 54 K HN 0.492 nan 8.250 nan 0.000 0.484 55 F N 3.367 123.484 119.950 0.279 0.000 2.171 55 F HA -0.249 4.277 4.527 -0.000 0.000 0.300 55 F C 1.685 177.734 175.800 0.416 0.000 1.090 55 F CA 1.470 59.672 58.000 0.337 0.000 1.293 55 F CB -0.100 39.094 39.000 0.324 0.000 1.013 55 F HN 0.723 nan 8.300 nan 0.000 0.486 56 Y N 1.627 122.091 120.300 0.272 0.000 2.153 56 Y HA 0.080 4.630 4.550 -0.000 0.000 0.289 56 Y C -0.864 175.020 175.900 -0.026 0.000 1.127 56 Y CA 0.477 58.682 58.100 0.175 0.000 1.131 56 Y CB -2.035 36.569 38.460 0.240 0.000 0.995 56 Y HN -0.002 nan 8.280 nan 0.000 0.505 57 P HA -0.159 nan 4.420 nan 0.000 0.215 57 P C 1.493 178.846 177.300 0.089 0.000 1.153 57 P CA 2.653 65.484 63.100 -0.448 0.000 0.853 57 P CB -0.318 30.998 31.700 -0.640 0.000 0.788 58 A N -1.586 121.315 122.820 0.134 0.000 1.933 58 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 58 A C 2.120 179.575 177.584 -0.215 0.000 1.175 58 A CA 1.308 53.180 52.037 -0.275 0.000 0.628 58 A CB -1.734 17.073 19.000 -0.322 0.000 0.814 58 A HN 0.127 nan 8.150 nan 0.000 0.444 59 F N 0.302 120.075 119.950 -0.296 0.000 2.149 59 F HA -0.009 4.518 4.527 -0.000 0.000 0.294 59 F C 1.955 177.528 175.800 -0.378 0.000 1.095 59 F CA 1.262 58.967 58.000 -0.492 0.000 1.276 59 F CB -0.195 38.391 39.000 -0.691 0.000 1.023 59 F HN 0.138 nan 8.300 nan 0.000 0.480 60 I N -0.312 120.117 120.570 -0.235 0.000 2.248 60 I HA -0.390 3.780 4.170 -0.000 0.000 0.248 60 I C 2.614 178.515 176.117 -0.360 0.000 1.107 60 I CA 1.867 63.012 61.300 -0.259 0.000 1.373 60 I CB -0.717 37.116 38.000 -0.279 0.000 1.055 60 I HN 0.305 nan 8.210 nan 0.000 0.418 61 H N 0.787 119.589 119.070 -0.446 0.000 2.436 61 H HA -0.052 4.504 4.556 -0.000 0.000 0.294 61 H C 2.266 177.241 175.328 -0.589 0.000 1.048 61 H CA 1.219 56.952 56.048 -0.525 0.000 1.353 61 H CB 0.232 29.863 29.762 -0.217 0.000 1.414 61 H HN 0.334 nan 8.280 nan 0.000 0.536 62 I N 0.744 120.874 120.570 -0.733 0.000 2.394 62 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 62 I C 2.156 177.691 176.117 -0.971 0.000 1.136 62 I CA 0.466 61.212 61.300 -0.924 0.000 1.425 62 I CB -0.039 37.396 38.000 -0.942 0.000 1.079 62 I HN 0.262 nan 8.210 nan 0.000 0.425 63 L N 0.500 121.130 121.223 -0.988 0.000 2.017 63 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 63 L C 2.789 179.153 176.870 -0.843 0.000 1.073 63 L CA 1.538 55.808 54.840 -0.950 0.000 0.745 63 L CB -0.788 40.754 42.059 -0.862 0.000 0.894 63 L HN 0.253 nan 8.230 nan 0.000 0.432 64 A N -0.313 122.116 122.820 -0.653 0.000 1.969 64 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 64 A C 2.408 179.386 177.584 -1.009 0.000 1.169 64 A CA 1.376 52.978 52.037 -0.725 0.000 0.635 64 A CB -0.526 18.215 19.000 -0.432 0.000 0.810 64 A HN 0.309 nan 8.150 nan 0.000 0.445 65 R N -0.396 119.560 120.500 -0.906 0.000 2.081 65 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 65 R C 1.866 177.757 176.300 -0.681 0.000 1.131 65 R CA 1.564 57.220 56.100 -0.739 0.000 0.960 65 R CB -0.365 29.480 30.300 -0.758 0.000 0.856 65 R HN 0.537 nan 8.270 nan 0.000 0.436 66 L N 0.056 120.858 121.223 -0.702 0.000 2.093 66 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 66 L C 2.296 178.842 176.870 -0.540 0.000 1.085 66 L CA 0.692 55.204 54.840 -0.547 0.000 0.755 66 L CB -0.249 41.509 42.059 -0.501 0.000 0.904 66 L HN 0.204 nan 8.230 nan 0.000 0.435 67 M N -0.888 118.257 119.600 -0.759 0.000 2.460 67 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 67 M C 1.066 177.115 176.300 -0.417 0.000 1.071 67 M CA 1.218 56.116 55.300 -0.671 0.000 1.096 67 M CB -0.992 30.953 32.600 -1.091 0.000 1.408 67 M HN 0.251 nan 8.290 nan 0.000 0.463 68 N N -0.215 118.158 118.700 -0.545 0.000 2.238 68 N HA 0.297 5.037 4.740 -0.000 0.000 0.222 68 N C 0.650 175.974 175.510 -0.311 0.000 1.133 68 N CA 0.209 52.983 53.050 -0.461 0.000 0.854 68 N CB 0.914 38.951 38.487 -0.751 0.000 1.041 68 N HN 0.259 nan 8.380 nan 0.000 0.510 69 A N -0.433 122.198 122.820 -0.315 0.000 2.456 69 A HA 0.189 4.509 4.320 -0.000 0.000 0.237 69 A C -0.128 177.184 177.584 -0.453 0.000 1.217 69 A CA 0.137 51.952 52.037 -0.369 0.000 0.962 69 A CB 0.384 19.084 19.000 -0.500 0.000 1.079 69 A HN 0.132 nan 8.150 nan 0.000 0.536 70 H N -0.424 118.678 119.070 0.052 0.000 2.782 70 H HA 0.272 4.827 4.556 -0.000 0.000 0.347 70 H C -2.348 172.996 175.328 0.028 0.000 1.038 70 H CA -1.467 54.629 56.048 0.080 0.000 1.255 70 H CB 2.133 32.014 29.762 0.198 0.000 1.623 70 H HN 0.032 nan 8.280 nan 0.000 0.525 71 P HA -0.094 nan 4.420 nan 0.000 0.229 71 P C 1.076 178.289 177.300 -0.146 0.000 1.160 71 P CA 0.680 63.753 63.100 -0.045 0.000 0.777 71 P CB 0.436 32.088 31.700 -0.079 0.000 0.814 72 E N 0.080 120.111 120.200 -0.282 0.000 2.463 72 E HA -0.150 4.200 4.350 -0.000 0.000 0.201 72 E C 0.735 176.991 176.600 -0.574 0.000 1.045 72 E CA 0.815 56.909 56.400 -0.509 0.000 0.872 72 E CB -1.043 28.168 29.700 -0.816 0.000 0.797 72 E HN 0.347 nan 8.360 nan 0.000 0.538 73 F N 0.437 120.332 119.950 -0.092 0.000 2.695 73 F HA 0.324 4.851 4.527 -0.000 0.000 0.303 73 F C 1.589 177.355 175.800 -0.056 0.000 1.091 73 F CA -0.354 57.588 58.000 -0.097 0.000 1.300 73 F CB 0.530 39.446 39.000 -0.140 0.000 1.071 73 F HN -0.171 nan 8.300 nan 0.000 0.578 74 R N 0.277 120.834 120.500 0.096 0.000 2.652 74 R HA 0.315 4.655 4.340 -0.000 0.000 0.372 74 R C -0.014 176.319 176.300 0.055 0.000 1.104 74 R CA -0.163 56.024 56.100 0.145 0.000 1.072 74 R CB 0.276 30.644 30.300 0.114 0.000 1.367 74 R HN 0.223 nan 8.270 nan 0.000 0.577 75 M N 0.700 120.292 119.600 -0.012 0.000 2.241 75 M HA 0.441 4.921 4.480 -0.000 0.000 0.335 75 M C 0.234 176.599 176.300 0.109 0.000 1.122 75 M CA 0.094 55.353 55.300 -0.068 0.000 1.164 75 M CB 1.193 33.696 32.600 -0.163 0.000 1.459 75 M HN 0.098 nan 8.290 nan 0.000 0.461 76 A N 2.136 124.951 122.820 -0.008 0.000 2.588 76 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 76 A C -1.713 175.895 177.584 0.041 0.000 1.136 76 A CA -0.774 51.307 52.037 0.074 0.000 0.681 76 A CB 1.790 20.710 19.000 -0.134 0.000 1.282 76 A HN 0.744 nan 8.150 nan 0.000 0.421 77 M N 1.307 120.900 119.600 -0.013 0.000 2.072 77 M HA 0.484 4.964 4.480 -0.000 0.000 0.331 77 M C -0.741 175.507 176.300 -0.087 0.000 1.004 77 M CA -0.127 55.164 55.300 -0.016 0.000 0.952 77 M CB 0.580 33.160 32.600 -0.034 0.000 1.511 77 M HN 0.566 nan 8.290 nan 0.000 0.422 78 K N 3.510 123.810 120.400 -0.166 0.000 2.376 78 K HA 0.318 4.638 4.320 -0.000 0.000 0.257 78 K C -0.822 175.696 176.600 -0.137 0.000 0.939 78 K CA -0.284 55.894 56.287 -0.182 0.000 0.809 78 K CB 1.050 33.292 32.500 -0.430 0.000 1.121 78 K HN 0.762 nan 8.250 nan 0.000 0.425 79 D N 3.325 123.687 120.400 -0.064 0.000 2.702 79 D HA -0.226 4.414 4.640 -0.000 0.000 0.233 79 D C 0.703 176.985 176.300 -0.030 0.000 1.164 79 D CA 1.768 55.747 54.000 -0.035 0.000 0.638 79 D CB -1.011 39.771 40.800 -0.030 0.000 1.041 79 D HN 1.097 nan 8.370 nan 0.000 0.422 80 G N -0.570 108.218 108.800 -0.020 0.000 2.217 80 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.246 80 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.246 80 G C 0.113 175.015 174.900 0.003 0.000 0.990 80 G CA 0.465 45.566 45.100 0.002 0.000 0.627 80 G HN 0.496 nan 8.290 nan 0.000 0.522 81 E N -0.484 119.689 120.200 -0.045 0.000 2.244 81 E HA 0.659 5.009 4.350 -0.000 0.000 0.266 81 E C -0.683 175.857 176.600 -0.101 0.000 0.914 81 E CA -1.102 55.255 56.400 -0.071 0.000 0.794 81 E CB 2.187 31.817 29.700 -0.116 0.000 1.210 81 E HN 0.107 nan 8.360 nan 0.000 0.414 82 L N 2.944 124.090 121.223 -0.128 0.000 2.319 82 L HA 0.355 4.695 4.340 -0.000 0.000 0.280 82 L C -1.003 175.684 176.870 -0.304 0.000 1.099 82 L CA 0.045 54.770 54.840 -0.192 0.000 0.828 82 L CB 0.841 42.661 42.059 -0.398 0.000 1.150 82 L HN 0.360 nan 8.230 nan 0.000 0.442 83 V N 5.728 125.432 119.914 -0.350 0.000 3.160 83 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 83 V C -0.696 175.129 176.094 -0.448 0.000 1.181 83 V CA -0.724 61.327 62.300 -0.415 0.000 1.047 83 V CB 2.669 34.126 31.823 -0.610 0.000 1.068 83 V HN 0.591 nan 8.190 nan 0.000 0.441 84 I N 1.098 121.453 120.570 -0.358 0.000 2.447 84 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 84 I C -0.846 175.151 176.117 -0.201 0.000 1.023 84 I CA -0.129 60.999 61.300 -0.287 0.000 1.083 84 I CB 1.631 39.523 38.000 -0.180 0.000 1.245 84 I HN 0.600 nan 8.210 nan 0.000 0.434 85 W N 5.426 126.733 121.300 0.011 0.000 2.209 85 W HA 0.014 4.673 4.660 -0.000 0.000 0.344 85 W C 1.179 177.692 176.519 -0.010 0.000 1.285 85 W CA -0.473 56.887 57.345 0.025 0.000 1.267 85 W CB 0.332 29.783 29.460 -0.016 0.000 1.167 85 W HN 0.526 nan 8.180 nan 0.000 0.574 86 D N 0.965 121.527 120.400 0.270 0.000 2.144 86 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 86 D C 0.326 176.660 176.300 0.058 0.000 0.984 86 D CA 1.256 55.328 54.000 0.120 0.000 0.834 86 D CB 0.023 40.883 40.800 0.101 0.000 0.955 86 D HN 0.112 nan 8.370 nan 0.000 0.465 87 S N -0.717 115.001 115.700 0.030 0.000 2.570 87 S HA 0.618 5.088 4.470 -0.000 0.000 0.286 87 S C -0.379 174.071 174.600 -0.250 0.000 1.099 87 S CA -1.042 57.063 58.200 -0.158 0.000 0.913 87 S CB 2.903 65.903 63.200 -0.334 0.000 1.085 87 S HN 0.039 nan 8.310 nan 0.000 0.480 88 V N -0.393 119.313 119.914 -0.347 0.000 2.680 88 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 88 V C -1.191 174.723 176.094 -0.299 0.000 1.052 88 V CA -0.666 61.450 62.300 -0.307 0.000 0.908 88 V CB 1.568 33.372 31.823 -0.032 0.000 1.001 88 V HN 0.941 nan 8.190 nan 0.000 0.431 89 H N 3.934 123.034 119.070 0.051 0.000 2.469 89 H HA 0.554 5.110 4.556 -0.000 0.000 0.342 89 H C -2.638 172.733 175.328 0.071 0.000 1.115 89 H CA -1.905 54.229 56.048 0.143 0.000 1.204 89 H CB 2.477 32.305 29.762 0.110 0.000 1.492 89 H HN 0.575 nan 8.280 nan 0.000 0.499 90 P HA 0.018 nan 4.420 nan 0.000 0.271 90 P C -0.228 177.081 177.300 0.016 0.000 1.218 90 P CA -0.200 62.709 63.100 -0.319 0.000 0.780 90 P CB 0.976 32.650 31.700 -0.044 0.000 0.901 91 C N 6.170 125.339 119.300 -0.219 0.000 2.344 91 C HA 0.683 5.143 4.460 -0.000 0.000 0.326 91 C C -0.995 174.040 174.990 0.074 0.000 1.201 91 C CA -0.541 58.449 59.018 -0.047 0.000 1.410 91 C CB -1.327 26.365 27.740 -0.081 0.000 2.070 91 C HN 0.599 nan 8.230 nan 0.000 0.445 92 Y N 2.784 123.203 120.300 0.199 0.000 2.524 92 Y HA 0.773 5.323 4.550 -0.000 0.000 0.344 92 Y C 0.252 176.369 175.900 0.362 0.000 1.012 92 Y CA -0.973 57.286 58.100 0.266 0.000 1.068 92 Y CB 0.421 38.974 38.460 0.156 0.000 1.249 92 Y HN 0.641 nan 8.280 nan 0.000 0.468 93 T N 0.255 115.175 114.554 0.609 0.000 2.910 93 T HA 0.591 4.941 4.350 -0.000 0.000 0.293 93 T C -0.268 174.786 174.700 0.591 0.000 1.015 93 T CA -0.472 61.941 62.100 0.521 0.000 1.094 93 T CB 0.970 70.087 68.868 0.415 0.000 0.968 93 T HN 1.181 nan 8.240 nan 0.000 0.521 94 V N 0.751 120.919 119.914 0.425 0.000 2.588 94 V HA 0.723 4.843 4.120 -0.000 0.000 0.304 94 V C -0.738 175.437 176.094 0.135 0.000 1.042 94 V CA -1.383 61.104 62.300 0.312 0.000 0.877 94 V CB 1.144 33.108 31.823 0.236 0.000 0.996 94 V HN 0.846 nan 8.190 nan 0.000 0.425 95 F N 4.882 124.826 119.950 -0.009 0.000 2.404 95 F HA 0.594 5.121 4.527 -0.000 0.000 0.345 95 F C 0.363 176.079 175.800 -0.139 0.000 1.110 95 F CA -0.353 57.644 58.000 -0.005 0.000 1.130 95 F CB 0.689 39.772 39.000 0.139 0.000 1.129 95 F HN 0.653 nan 8.300 nan 0.000 0.500 96 H N 6.652 125.399 119.070 -0.539 0.000 2.640 96 H HA 0.175 4.730 4.556 -0.000 0.000 0.297 96 H C 0.859 175.746 175.328 -0.735 0.000 1.073 96 H CA -0.226 55.552 56.048 -0.451 0.000 1.305 96 H CB 0.934 30.550 29.762 -0.244 0.000 1.404 96 H HN 0.725 nan 8.280 nan 0.000 0.459 97 E N 1.866 121.865 120.200 -0.335 0.000 2.106 97 E HA -0.118 4.231 4.350 -0.000 0.000 0.192 97 E C 0.957 177.516 176.600 -0.069 0.000 0.984 97 E CA 0.701 56.998 56.400 -0.171 0.000 0.806 97 E CB 0.352 30.102 29.700 0.083 0.000 0.750 97 E HN 0.589 nan 8.360 nan 0.000 0.458 98 Q N -0.015 119.759 119.800 -0.043 0.000 2.482 98 Q HA -0.026 4.314 4.340 -0.000 0.000 0.209 98 Q C 1.470 177.456 176.000 -0.023 0.000 0.961 98 Q CA 1.088 56.883 55.803 -0.012 0.000 0.945 98 Q CB 0.482 29.215 28.738 -0.009 0.000 1.012 98 Q HN 0.317 nan 8.270 nan 0.000 0.515 99 T N -4.719 109.804 114.554 -0.051 0.000 3.186 99 T HA 0.114 4.464 4.350 -0.000 0.000 0.292 99 T C 0.162 174.849 174.700 -0.021 0.000 0.915 99 T CA -0.195 61.887 62.100 -0.030 0.000 0.902 99 T CB 0.305 69.149 68.868 -0.040 0.000 1.192 99 T HN 0.205 nan 8.240 nan 0.000 0.563 100 E N 1.848 122.001 120.200 -0.078 0.000 2.494 100 E HA -0.186 4.164 4.350 -0.000 0.000 0.249 100 E C -0.065 176.617 176.600 0.138 0.000 1.184 100 E CA 0.947 57.371 56.400 0.041 0.000 0.727 100 E CB -1.768 28.023 29.700 0.151 0.000 1.281 100 E HN 0.921 nan 8.360 nan 0.000 0.405 101 T N -2.288 112.281 114.554 0.025 0.000 2.927 101 T HA 0.757 5.107 4.350 -0.000 0.000 0.286 101 T C -0.189 174.660 174.700 0.248 0.000 1.040 101 T CA -0.858 61.351 62.100 0.181 0.000 1.010 101 T CB 1.694 70.618 68.868 0.092 0.000 1.177 101 T HN 0.257 nan 8.240 nan 0.000 0.546 102 F N -1.081 118.956 119.950 0.145 0.000 2.640 102 F HA 0.901 5.428 4.527 -0.000 0.000 0.324 102 F C -0.806 175.070 175.800 0.127 0.000 1.077 102 F CA -0.984 57.079 58.000 0.104 0.000 0.965 102 F CB 1.515 40.685 39.000 0.283 0.000 1.351 102 F HN 0.687 nan 8.300 nan 0.000 0.487 103 S N -0.227 115.444 115.700 -0.048 0.000 2.667 103 S HA 0.689 5.159 4.470 -0.000 0.000 0.292 103 S C -1.416 173.188 174.600 0.006 0.000 1.126 103 S CA -0.943 57.205 58.200 -0.087 0.000 0.881 103 S CB 1.777 65.036 63.200 0.099 0.000 1.132 103 S HN 0.654 nan 8.310 nan 0.000 0.492 104 S N 1.361 116.876 115.700 -0.308 0.000 2.669 104 S HA 0.571 5.040 4.470 -0.000 0.000 0.315 104 S C -1.125 173.270 174.600 -0.342 0.000 1.106 104 S CA -0.492 57.483 58.200 -0.374 0.000 1.107 104 S CB 0.259 62.964 63.200 -0.824 0.000 0.990 104 S HN 0.363 nan 8.310 nan 0.000 0.471 105 L N 3.861 124.866 121.223 -0.364 0.000 2.352 105 L HA 0.714 5.054 4.340 -0.000 0.000 0.269 105 L C -0.323 176.244 176.870 -0.505 0.000 1.034 105 L CA -0.585 53.978 54.840 -0.461 0.000 0.806 105 L CB 0.767 42.515 42.059 -0.518 0.000 1.244 105 L HN 0.699 nan 8.230 nan 0.000 0.447 106 W N 0.642 121.752 121.300 -0.316 0.000 2.819 106 W HA 0.810 5.470 4.660 -0.000 0.000 0.337 106 W C -1.356 175.189 176.519 0.043 0.000 1.077 106 W CA -0.869 56.387 57.345 -0.147 0.000 1.226 106 W CB 1.278 30.715 29.460 -0.037 0.000 1.419 106 W HN 0.409 nan 8.180 nan 0.000 0.502 107 S N 1.360 117.422 115.700 0.603 0.000 2.542 107 S HA 0.237 4.707 4.470 -0.000 0.000 0.293 107 S C -0.805 174.212 174.600 0.694 0.000 1.089 107 S CA -0.781 57.709 58.200 0.482 0.000 0.961 107 S CB 2.594 66.047 63.200 0.420 0.000 1.062 107 S HN 0.512 nan 8.310 nan 0.000 0.483 108 E N 1.448 121.936 120.200 0.480 0.000 2.313 108 E HA 0.147 4.497 4.350 -0.000 0.000 0.276 108 E C -1.247 175.729 176.600 0.627 0.000 1.031 108 E CA -0.418 56.190 56.400 0.347 0.000 0.857 108 E CB 0.515 30.287 29.700 0.120 0.000 1.040 108 E HN 0.642 nan 8.360 nan 0.000 0.408 109 Y N 5.063 125.736 120.300 0.622 0.000 2.411 109 Y HA 0.123 4.673 4.550 -0.000 0.000 0.333 109 Y C -0.701 175.199 175.900 -0.001 0.000 1.186 109 Y CA 0.410 58.727 58.100 0.362 0.000 1.381 109 Y CB 0.497 39.053 38.460 0.161 0.000 1.273 109 Y HN 0.496 nan 8.280 nan 0.000 0.546 110 H N 4.351 122.821 119.070 -0.999 0.000 3.038 110 H HA 0.088 4.644 4.556 -0.000 0.000 0.362 110 H C -0.030 174.815 175.328 -0.804 0.000 1.167 110 H CA -0.683 54.942 56.048 -0.706 0.000 1.197 110 H CB 1.850 31.525 29.762 -0.145 0.000 1.840 110 H HN 0.653 nan 8.280 nan 0.000 0.540 111 D N 0.336 120.564 120.400 -0.286 0.000 2.123 111 D HA -0.149 4.490 4.640 -0.000 0.000 0.196 111 D C 0.586 177.031 176.300 0.242 0.000 0.992 111 D CA 1.425 55.455 54.000 0.049 0.000 0.833 111 D CB 0.101 40.971 40.800 0.115 0.000 0.954 111 D HN 0.433 nan 8.370 nan 0.000 0.455 112 D N -0.162 120.329 120.400 0.152 0.000 2.346 112 D HA -0.105 4.534 4.640 -0.000 0.000 0.267 112 D C 1.004 177.326 176.300 0.038 0.000 1.320 112 D CA -0.217 53.859 54.000 0.127 0.000 0.951 112 D CB -0.005 40.837 40.800 0.069 0.000 1.079 112 D HN -0.036 nan 8.370 nan 0.000 0.509 113 F N 5.329 125.088 119.950 -0.318 0.000 2.141 113 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 113 F C 1.817 177.499 175.800 -0.196 0.000 1.079 113 F CA 1.640 59.232 58.000 -0.680 0.000 1.264 113 F CB 0.140 38.786 39.000 -0.590 0.000 1.011 113 F HN 0.376 nan 8.300 nan 0.000 0.487 114 R N -0.589 119.788 120.500 -0.205 0.000 2.115 114 R HA -0.140 4.200 4.340 -0.000 0.000 0.226 114 R C 2.165 178.340 176.300 -0.208 0.000 1.100 114 R CA 1.165 57.093 56.100 -0.287 0.000 0.980 114 R CB -0.521 29.729 30.300 -0.084 0.000 0.875 114 R HN 0.303 nan 8.270 nan 0.000 0.445 115 Q N 0.498 120.226 119.800 -0.120 0.000 2.079 115 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 115 Q C 1.600 177.581 176.000 -0.032 0.000 0.974 115 Q CA 1.533 57.278 55.803 -0.097 0.000 0.840 115 Q CB -0.253 28.387 28.738 -0.162 0.000 0.898 115 Q HN 0.299 nan 8.270 nan 0.000 0.430 116 F N -0.133 119.728 119.950 -0.148 0.000 2.113 116 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 116 F C 1.737 177.450 175.800 -0.144 0.000 1.103 116 F CA 1.272 59.242 58.000 -0.049 0.000 1.248 116 F CB -0.520 38.502 39.000 0.036 0.000 0.999 116 F HN 0.255 nan 8.300 nan 0.000 0.475 117 L N 0.312 121.207 121.223 -0.547 0.000 2.012 117 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 117 L C 2.687 179.365 176.870 -0.321 0.000 1.073 117 L CA 2.397 56.862 54.840 -0.625 0.000 0.748 117 L CB -1.465 40.047 42.059 -0.912 0.000 0.891 117 L HN 0.387 nan 8.230 nan 0.000 0.431 118 H N -0.127 118.759 119.070 -0.306 0.000 2.289 118 H HA -0.246 4.310 4.556 -0.000 0.000 0.294 118 H C 2.241 177.467 175.328 -0.171 0.000 1.095 118 H CA 2.858 58.793 56.048 -0.188 0.000 1.256 118 H CB -0.073 29.595 29.762 -0.157 0.000 1.359 118 H HN 0.485 nan 8.280 nan 0.000 0.487 119 I N -0.103 120.314 120.570 -0.255 0.000 2.179 119 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 119 I C 2.611 178.558 176.117 -0.284 0.000 1.088 119 I CA 1.504 62.648 61.300 -0.261 0.000 1.357 119 I CB -0.553 37.391 38.000 -0.095 0.000 1.051 119 I HN 0.284 nan 8.210 nan 0.000 0.409 120 Y N 1.089 121.038 120.300 -0.585 0.000 2.207 120 Y HA -0.303 4.246 4.550 -0.000 0.000 0.287 120 Y C 2.638 178.384 175.900 -0.257 0.000 1.156 120 Y CA 1.897 59.722 58.100 -0.458 0.000 1.182 120 Y CB -0.123 37.898 38.460 -0.732 0.000 0.979 120 Y HN 0.049 nan 8.280 nan 0.000 0.521 121 S N 0.032 115.682 115.700 -0.083 0.000 2.402 121 S HA -0.223 4.246 4.470 -0.000 0.000 0.229 121 S C 1.819 176.296 174.600 -0.205 0.000 1.021 121 S CA 1.377 59.515 58.200 -0.104 0.000 0.974 121 S CB -0.264 62.902 63.200 -0.055 0.000 0.800 121 S HN 0.580 nan 8.310 nan 0.000 0.484 122 Q N 0.637 120.268 119.800 -0.282 0.000 2.079 122 Q HA -0.113 4.226 4.340 -0.000 0.000 0.200 122 Q C 1.437 177.310 176.000 -0.212 0.000 0.974 122 Q CA 1.265 56.910 55.803 -0.264 0.000 0.840 122 Q CB 0.017 28.559 28.738 -0.326 0.000 0.898 122 Q HN 0.366 nan 8.270 nan 0.000 0.430 123 D N -0.708 119.580 120.400 -0.186 0.000 2.144 123 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 123 D C 1.817 178.077 176.300 -0.067 0.000 0.978 123 D CA 0.796 54.754 54.000 -0.070 0.000 0.833 123 D CB 0.030 40.788 40.800 -0.071 0.000 0.961 123 D HN 0.087 nan 8.370 nan 0.000 0.470 124 V N 1.248 121.029 119.914 -0.222 0.000 2.358 124 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 124 V C 2.456 178.501 176.094 -0.082 0.000 1.047 124 V CA 1.722 63.934 62.300 -0.146 0.000 1.035 124 V CB -0.558 31.115 31.823 -0.250 0.000 0.658 124 V HN 0.171 nan 8.190 nan 0.000 0.452 125 A N -1.484 121.262 122.820 -0.123 0.000 1.969 125 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 125 A C 2.350 179.839 177.584 -0.159 0.000 1.169 125 A CA 1.887 53.858 52.037 -0.109 0.000 0.635 125 A CB -0.870 18.065 19.000 -0.108 0.000 0.810 125 A HN 0.631 nan 8.150 nan 0.000 0.445 126 C N -2.433 116.711 119.300 -0.260 0.000 2.507 126 C HA 0.206 4.666 4.460 -0.000 0.000 0.280 126 C C 1.805 176.480 174.990 -0.524 0.000 1.345 126 C CA 0.885 59.624 59.018 -0.465 0.000 1.736 126 C CB -0.827 26.495 27.740 -0.696 0.000 2.060 126 C HN 0.636 nan 8.230 nan 0.000 0.498 127 Y N 0.008 120.259 120.300 -0.081 0.000 2.588 127 Y HA 0.341 4.891 4.550 -0.000 0.000 0.247 127 Y C 2.203 178.102 175.900 -0.002 0.000 1.157 127 Y CA 0.449 58.514 58.100 -0.058 0.000 1.215 127 Y CB -0.565 37.841 38.460 -0.091 0.000 1.245 127 Y HN 0.254 nan 8.280 nan 0.000 0.534 128 G N 0.429 109.312 108.800 0.138 0.000 2.471 128 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 128 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 128 G C 1.222 176.265 174.900 0.237 0.000 1.125 128 G CA 0.760 45.968 45.100 0.180 0.000 0.775 128 G HN 0.334 nan 8.290 nan 0.000 0.548 129 E N 0.443 120.700 120.200 0.096 0.000 2.501 129 E HA 0.049 4.399 4.350 -0.000 0.000 0.201 129 E C 0.058 176.567 176.600 -0.151 0.000 1.016 129 E CA -0.474 55.910 56.400 -0.027 0.000 0.920 129 E CB 0.195 29.872 29.700 -0.039 0.000 1.023 129 E HN 0.239 nan 8.360 nan 0.000 0.474 130 N N 1.716 120.392 118.700 -0.040 0.000 2.458 130 N HA 0.069 4.809 4.740 -0.000 0.000 0.270 130 N C 0.601 176.028 175.510 -0.138 0.000 1.102 130 N CA -0.027 52.998 53.050 -0.042 0.000 0.967 130 N CB 1.008 39.549 38.487 0.090 0.000 1.078 130 N HN 0.083 nan 8.380 nan 0.000 0.471 131 L N 1.940 123.051 121.223 -0.187 0.000 2.591 131 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 131 L C 1.095 177.945 176.870 -0.033 0.000 1.133 131 L CA -0.255 54.460 54.840 -0.208 0.000 0.880 131 L CB -0.343 41.596 42.059 -0.199 0.000 1.033 131 L HN 0.485 nan 8.230 nan 0.000 0.450 132 A N -0.639 122.191 122.820 0.016 0.000 2.531 132 A HA -0.107 4.213 4.320 -0.000 0.000 0.236 132 A C 0.956 178.603 177.584 0.104 0.000 1.062 132 A CA -0.070 52.012 52.037 0.075 0.000 0.760 132 A CB 0.014 19.072 19.000 0.097 0.000 0.995 132 A HN 0.260 nan 8.150 nan 0.000 0.501 133 Y N 2.136 122.393 120.300 -0.072 0.000 2.030 133 Y HA -0.233 4.317 4.550 -0.000 0.000 0.272 133 Y C 0.348 176.072 175.900 -0.294 0.000 1.185 133 Y CA 2.005 59.983 58.100 -0.203 0.000 1.120 133 Y CB -0.423 38.020 38.460 -0.027 0.000 0.955 133 Y HN 0.538 nan 8.280 nan 0.000 0.495 134 F N 0.481 120.440 119.950 0.015 0.000 2.453 134 F HA 0.316 4.843 4.527 -0.000 0.000 0.358 134 F C -1.631 174.145 175.800 -0.040 0.000 1.129 134 F CA -2.129 55.836 58.000 -0.059 0.000 1.200 134 F CB 0.976 39.952 39.000 -0.041 0.000 1.431 134 F HN -0.097 nan 8.300 nan 0.000 0.503 135 P HA -0.195 nan 4.420 nan 0.000 0.214 135 P C 1.064 178.177 177.300 -0.311 0.000 1.163 135 P CA 1.700 64.754 63.100 -0.078 0.000 0.889 135 P CB 0.248 31.903 31.700 -0.075 0.000 0.790 136 K N -1.129 118.953 120.400 -0.529 0.000 2.444 136 K HA 0.269 4.589 4.320 -0.000 0.000 0.193 136 K C 0.992 177.495 176.600 -0.162 0.000 1.024 136 K CA 0.350 56.196 56.287 -0.735 0.000 1.077 136 K CB -0.161 31.705 32.500 -1.056 0.000 0.833 136 K HN 0.211 nan 8.250 nan 0.000 0.517 137 G N 1.542 110.399 108.800 0.095 0.000 2.681 137 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 137 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 137 G C -0.470 174.685 174.900 0.424 0.000 1.353 137 G CA -0.227 44.982 45.100 0.181 0.000 0.872 137 G HN 0.266 nan 8.290 nan 0.000 0.557 138 F N -1.110 118.864 119.950 0.040 0.000 2.640 138 F HA 0.898 5.425 4.527 -0.000 0.000 0.324 138 F C 0.121 175.769 175.800 -0.252 0.000 1.077 138 F CA -1.032 56.937 58.000 -0.052 0.000 0.965 138 F CB 1.079 39.828 39.000 -0.417 0.000 1.351 138 F HN 0.984 nan 8.300 nan 0.000 0.487 139 I N -1.651 118.741 120.570 -0.297 0.000 3.294 139 I HA 0.551 4.721 4.170 -0.000 0.000 0.311 139 I C 0.338 176.324 176.117 -0.219 0.000 1.111 139 I CA -0.969 60.071 61.300 -0.433 0.000 0.976 139 I CB 2.268 39.802 38.000 -0.778 0.000 1.260 139 I HN 0.867 nan 8.210 nan 0.000 0.474 140 E N 0.847 120.851 120.200 -0.327 0.000 2.479 140 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 140 E C -0.491 175.834 176.600 -0.458 0.000 1.049 140 E CA -0.069 56.205 56.400 -0.210 0.000 0.870 140 E CB -0.228 29.399 29.700 -0.122 0.000 0.944 140 E HN 0.723 nan 8.360 nan 0.000 0.492 141 N N 1.655 119.924 118.700 -0.718 0.000 2.918 141 N HA 0.267 5.006 4.740 -0.000 0.000 0.270 141 N C -0.946 174.322 175.510 -0.403 0.000 1.536 141 N CA -0.319 52.233 53.050 -0.830 0.000 0.877 141 N CB 0.394 38.018 38.487 -1.439 0.000 1.190 141 N HN 0.036 nan 8.380 nan 0.000 0.492 142 M N 0.345 119.782 119.600 -0.271 0.000 2.796 142 M HA 0.670 5.149 4.480 -0.000 0.000 0.303 142 M C -0.837 175.303 176.300 -0.267 0.000 1.240 142 M CA -1.116 54.012 55.300 -0.286 0.000 0.831 142 M CB 1.863 34.212 32.600 -0.419 0.000 1.750 142 M HN 0.230 nan 8.290 nan 0.000 0.484 143 F N -1.035 118.670 119.950 -0.409 0.000 2.603 143 F HA 0.897 5.424 4.527 -0.000 0.000 0.317 143 F C -1.834 173.705 175.800 -0.434 0.000 1.066 143 F CA -1.357 56.441 58.000 -0.335 0.000 0.941 143 F CB 1.019 39.975 39.000 -0.073 0.000 1.291 143 F HN 0.309 nan 8.300 nan 0.000 0.472 144 F N 1.163 121.152 119.950 0.064 0.000 2.450 144 F HA 0.736 5.263 4.527 -0.000 0.000 0.332 144 F C -0.517 175.407 175.800 0.207 0.000 1.093 144 F CA -1.404 56.625 58.000 0.050 0.000 1.003 144 F CB 1.969 41.081 39.000 0.186 0.000 1.151 144 F HN 0.357 nan 8.300 nan 0.000 0.474 145 V N 1.681 121.805 119.914 0.351 0.000 2.483 145 V HA 0.478 4.598 4.120 -0.000 0.000 0.297 145 V C -0.695 175.648 176.094 0.416 0.000 1.027 145 V CA -0.780 61.767 62.300 0.411 0.000 0.855 145 V CB 1.498 33.513 31.823 0.320 0.000 0.995 145 V HN 0.819 nan 8.190 nan 0.000 0.424 146 S N 3.028 118.923 115.700 0.326 0.000 2.509 146 S HA 0.799 5.269 4.470 -0.000 0.000 0.297 146 S C 0.164 174.854 174.600 0.150 0.000 1.118 146 S CA -0.519 57.803 58.200 0.204 0.000 1.074 146 S CB 1.877 65.090 63.200 0.021 0.000 1.038 146 S HN 1.066 nan 8.310 nan 0.000 0.498 147 A N 2.544 125.393 122.820 0.049 0.000 2.279 147 A HA 0.513 4.832 4.320 -0.000 0.000 0.306 147 A C 0.086 177.507 177.584 -0.272 0.000 1.300 147 A CA -0.584 51.335 52.037 -0.196 0.000 0.925 147 A CB -0.308 18.373 19.000 -0.530 0.000 1.152 147 A HN 0.654 nan 8.150 nan 0.000 0.544 148 N N 4.219 122.778 118.700 -0.236 0.000 3.112 148 N HA 0.259 4.999 4.740 -0.000 0.000 0.270 148 N C -1.947 173.293 175.510 -0.449 0.000 1.385 148 N CA -2.227 50.694 53.050 -0.216 0.000 0.986 148 N CB 0.957 39.476 38.487 0.054 0.000 1.261 148 N HN 0.305 nan 8.380 nan 0.000 0.495 149 P HA -0.025 nan 4.420 nan 0.000 0.234 149 P C 0.907 177.777 177.300 -0.718 0.000 1.167 149 P CA 0.690 63.252 63.100 -0.896 0.000 0.763 149 P CB 0.026 31.092 31.700 -1.057 0.000 0.835 150 W N -0.009 121.213 121.300 -0.131 0.000 2.518 150 W HA 0.137 4.797 4.660 0.000 0.000 0.273 150 W C 0.333 176.822 176.519 -0.049 0.000 1.247 150 W CA 0.291 57.577 57.345 -0.098 0.000 1.288 150 W CB -0.212 29.189 29.460 -0.098 0.000 1.107 150 W HN -0.266 nan 8.180 nan 0.000 0.586 151 V N 0.444 120.474 119.914 0.194 0.000 2.760 151 V HA 0.209 4.329 4.120 -0.000 0.000 0.309 151 V C 0.076 176.226 176.094 0.094 0.000 1.077 151 V CA -0.743 61.673 62.300 0.194 0.000 0.910 151 V CB 1.889 33.922 31.823 0.349 0.000 1.008 151 V HN -0.245 nan 8.190 nan 0.000 0.424 152 S N 4.878 120.567 115.700 -0.019 0.000 3.940 152 S HA 0.384 4.854 4.470 -0.000 0.000 0.210 152 S C -0.076 174.441 174.600 -0.138 0.000 1.419 152 S CA -0.468 57.635 58.200 -0.163 0.000 0.912 152 S CB -0.846 62.187 63.200 -0.278 0.000 1.489 152 S HN 0.554 nan 8.310 nan 0.000 0.469 153 F N -0.163 119.819 119.950 0.053 0.000 2.496 153 F HA 0.333 4.859 4.527 -0.000 0.000 0.344 153 F C 1.277 177.122 175.800 0.076 0.000 1.155 153 F CA -0.510 57.537 58.000 0.078 0.000 1.302 153 F CB -0.113 38.986 39.000 0.166 0.000 1.159 153 F HN 0.020 nan 8.300 nan 0.000 0.595 154 T N 0.067 114.800 114.554 0.299 0.000 3.044 154 T HA 0.125 4.474 4.350 -0.000 0.000 0.250 154 T C 0.172 175.070 174.700 0.330 0.000 1.081 154 T CA 0.771 63.007 62.100 0.225 0.000 1.040 154 T CB -0.237 68.702 68.868 0.119 0.000 0.962 154 T HN 0.716 nan 8.240 nan 0.000 0.506 155 S N 0.200 116.175 115.700 0.458 0.000 2.535 155 S HA 0.670 5.140 4.470 -0.000 0.000 0.272 155 S C -2.161 172.507 174.600 0.112 0.000 1.149 155 S CA -0.842 57.539 58.200 0.302 0.000 0.888 155 S CB 1.231 64.510 63.200 0.132 0.000 1.110 155 S HN 0.224 nan 8.310 nan 0.000 0.463 156 F N 2.756 122.598 119.950 -0.182 0.000 2.608 156 F HA 0.663 5.190 4.527 -0.000 0.000 0.309 156 F C -1.559 174.135 175.800 -0.177 0.000 1.103 156 F CA -0.374 57.356 58.000 -0.450 0.000 0.954 156 F CB 1.757 40.009 39.000 -1.245 0.000 1.267 156 F HN 0.636 nan 8.300 nan 0.000 0.444 157 D N 6.063 126.085 120.400 -0.630 0.000 2.548 157 D HA 0.167 4.807 4.640 -0.000 0.000 0.214 157 D C -2.008 174.117 176.300 -0.292 0.000 1.345 157 D CA -0.250 53.587 54.000 -0.272 0.000 0.945 157 D CB 2.309 42.952 40.800 -0.262 0.000 1.499 157 D HN 0.481 nan 8.370 nan 0.000 0.579 158 L N 4.127 125.322 121.223 -0.046 0.000 2.287 158 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 158 L C -0.700 176.171 176.870 0.001 0.000 1.022 158 L CA -0.332 54.513 54.840 0.008 0.000 0.814 158 L CB 1.218 43.377 42.059 0.166 0.000 1.217 158 L HN 0.439 nan 8.230 nan 0.000 0.420 159 N N 4.946 123.628 118.700 -0.031 0.000 2.564 159 N HA 0.217 4.957 4.740 -0.000 0.000 0.248 159 N C -1.383 174.116 175.510 -0.018 0.000 0.986 159 N CA -0.446 52.594 53.050 -0.017 0.000 0.921 159 N CB 1.813 40.277 38.487 -0.039 0.000 1.136 159 N HN 0.407 nan 8.380 nan 0.000 0.509 160 V N 3.152 123.063 119.914 -0.006 0.000 2.546 160 V HA 0.248 4.368 4.120 -0.000 0.000 0.284 160 V C 1.411 177.476 176.094 -0.048 0.000 1.050 160 V CA 0.093 62.361 62.300 -0.054 0.000 0.981 160 V CB 1.201 32.978 31.823 -0.076 0.000 0.990 160 V HN 0.864 nan 8.190 nan 0.000 0.474 161 A N 5.075 127.856 122.820 -0.065 0.000 1.902 161 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 161 A C 1.089 178.650 177.584 -0.038 0.000 1.181 161 A CA 1.500 53.510 52.037 -0.044 0.000 0.623 161 A CB -0.222 18.751 19.000 -0.045 0.000 0.818 161 A HN 0.743 nan 8.150 nan 0.000 0.443 162 N N -0.860 117.800 118.700 -0.066 0.000 2.461 162 N HA 0.410 5.150 4.740 -0.000 0.000 0.284 162 N C 0.034 175.523 175.510 -0.035 0.000 1.049 162 N CA -0.406 52.621 53.050 -0.039 0.000 0.889 162 N CB 1.368 39.828 38.487 -0.046 0.000 1.365 162 N HN 0.308 nan 8.380 nan 0.000 0.499 163 M N -0.466 119.175 119.600 0.068 0.000 2.371 163 M HA 0.422 4.902 4.480 -0.000 0.000 0.246 163 M C -0.724 175.740 176.300 0.273 0.000 1.103 163 M CA -0.278 55.149 55.300 0.211 0.000 1.010 163 M CB 0.155 32.899 32.600 0.240 0.000 1.457 163 M HN 0.022 nan 8.290 nan 0.000 0.486 164 D N 4.042 124.523 120.400 0.134 0.000 2.570 164 D HA -0.023 4.617 4.640 -0.000 0.000 0.243 164 D C 0.249 176.503 176.300 -0.077 0.000 1.171 164 D CA 0.842 54.882 54.000 0.067 0.000 0.879 164 D CB 0.064 40.874 40.800 0.018 0.000 1.143 164 D HN 0.396 nan 8.370 nan 0.000 0.511 165 N N 0.886 119.366 118.700 -0.366 0.000 2.800 165 N HA -0.275 4.465 4.740 -0.000 0.000 0.250 165 N C -0.278 174.675 175.510 -0.929 0.000 1.078 165 N CA 0.437 52.794 53.050 -1.156 0.000 0.804 165 N CB -1.621 36.513 38.487 -0.589 0.000 1.135 165 N HN 0.434 nan 8.380 nan 0.000 0.565 166 F N 1.136 120.835 119.950 -0.419 0.000 2.377 166 F HA 0.406 4.933 4.527 -0.000 0.000 0.360 166 F C 0.202 176.134 175.800 0.220 0.000 1.147 166 F CA -0.816 57.150 58.000 -0.056 0.000 1.170 166 F CB -0.125 38.926 39.000 0.086 0.000 1.339 166 F HN -0.131 nan 8.300 nan 0.000 0.552 167 F N 3.748 123.576 119.950 -0.205 0.000 2.706 167 F HA 0.421 4.948 4.527 -0.000 0.000 0.308 167 F C 1.263 176.949 175.800 -0.189 0.000 1.095 167 F CA -0.492 57.403 58.000 -0.175 0.000 1.244 167 F CB -0.833 38.120 39.000 -0.079 0.000 1.063 167 F HN 0.454 nan 8.300 nan 0.000 0.582 168 A N 2.588 125.340 122.820 -0.114 0.000 2.444 168 A HA 0.410 4.729 4.320 -0.000 0.000 0.273 168 A C -2.286 175.274 177.584 -0.039 0.000 1.136 168 A CA -1.093 50.939 52.037 -0.008 0.000 0.799 168 A CB -0.728 18.350 19.000 0.131 0.000 1.081 168 A HN -0.073 nan 8.150 nan 0.000 0.509 169 P HA 0.214 nan 4.420 nan 0.000 0.266 169 P C -0.749 176.663 177.300 0.186 0.000 1.195 169 P CA 0.080 63.206 63.100 0.043 0.000 0.768 169 P CB 0.789 32.483 31.700 -0.010 0.000 0.838 170 V N 4.384 124.332 119.914 0.057 0.000 2.409 170 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 170 V C -0.261 175.841 176.094 0.013 0.000 1.020 170 V CA -0.337 62.097 62.300 0.225 0.000 0.848 170 V CB 0.656 32.648 31.823 0.282 0.000 0.990 170 V HN 0.385 nan 8.190 nan 0.000 0.430 171 F N 1.776 121.889 119.950 0.272 0.000 2.458 171 F HA 0.687 5.213 4.527 -0.000 0.000 0.330 171 F C 0.690 176.579 175.800 0.150 0.000 1.082 171 F CA -0.318 57.808 58.000 0.210 0.000 0.995 171 F CB 2.346 41.493 39.000 0.245 0.000 1.170 171 F HN 0.345 nan 8.300 nan 0.000 0.478 172 T N 3.906 118.625 114.554 0.276 0.000 2.841 172 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 172 T C -0.420 174.401 174.700 0.202 0.000 0.991 172 T CA -0.639 61.467 62.100 0.011 0.000 0.966 172 T CB 1.060 69.597 68.868 -0.552 0.000 0.962 172 T HN 0.364 nan 8.240 nan 0.000 0.438 173 M N 2.763 122.457 119.600 0.156 0.000 2.180 173 M HA 0.479 4.959 4.480 -0.000 0.000 0.350 173 M C 0.978 177.338 176.300 0.099 0.000 1.125 173 M CA -0.569 54.807 55.300 0.127 0.000 1.031 173 M CB 1.360 34.008 32.600 0.079 0.000 1.623 173 M HN 0.793 nan 8.290 nan 0.000 0.451 174 G N 2.034 110.794 108.800 -0.067 0.000 2.509 174 G HA2 0.332 4.292 3.960 -0.000 0.000 0.269 174 G HA3 0.332 4.292 3.960 -0.000 0.000 0.269 174 G C -0.866 173.895 174.900 -0.231 0.000 1.416 174 G CA -0.557 44.394 45.100 -0.249 0.000 1.052 174 G HN 0.664 nan 8.290 nan 0.000 0.542 175 K N 0.066 120.328 120.400 -0.230 0.000 2.253 175 K HA 0.338 4.658 4.320 -0.000 0.000 0.277 175 K C -0.431 176.111 176.600 -0.096 0.000 1.053 175 K CA -0.742 55.395 56.287 -0.249 0.000 0.892 175 K CB 0.354 32.730 32.500 -0.207 0.000 1.102 175 K HN 0.493 nan 8.250 nan 0.000 0.469 176 Y N 3.161 123.375 120.300 -0.144 0.000 2.426 176 Y HA 0.281 4.831 4.550 -0.000 0.000 0.344 176 Y C -0.752 175.164 175.900 0.027 0.000 1.256 176 Y CA -0.671 57.356 58.100 -0.121 0.000 1.451 176 Y CB 0.033 38.333 38.460 -0.267 0.000 1.342 176 Y HN 0.517 nan 8.280 nan 0.000 0.600 177 Y N -1.715 118.675 120.300 0.151 0.000 2.581 177 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 177 Y C -0.844 175.090 175.900 0.056 0.000 1.108 177 Y CA -1.621 56.522 58.100 0.072 0.000 1.033 177 Y CB 0.643 39.105 38.460 0.003 0.000 1.318 177 Y HN 0.706 nan 8.280 nan 0.000 0.459 178 T N 2.783 117.440 114.554 0.171 0.000 2.913 178 T HA 0.310 4.660 4.350 -0.000 0.000 0.297 178 T C -0.711 174.047 174.700 0.097 0.000 1.029 178 T CA -0.283 61.849 62.100 0.054 0.000 1.104 178 T CB 0.817 69.721 68.868 0.060 0.000 0.964 178 T HN 0.684 nan 8.240 nan 0.000 0.532 179 Q N 1.501 121.307 119.800 0.010 0.000 2.878 179 Q HA 0.465 4.805 4.340 -0.000 0.000 0.232 179 Q C 0.440 176.451 176.000 0.019 0.000 0.893 179 Q CA 0.036 55.872 55.803 0.055 0.000 0.742 179 Q CB 0.113 28.887 28.738 0.061 0.000 1.354 179 Q HN 0.956 nan 8.270 nan 0.000 0.466 180 G N 3.430 112.246 108.800 0.027 0.000 2.565 180 G HA2 -0.413 3.546 3.960 -0.000 0.000 0.295 180 G HA3 -0.413 3.546 3.960 -0.000 0.000 0.295 180 G C 0.270 175.171 174.900 0.001 0.000 1.165 180 G CA 0.611 45.719 45.100 0.014 0.000 0.977 180 G HN 0.643 nan 8.290 nan 0.000 0.546 181 D N 1.562 121.958 120.400 -0.006 0.000 2.194 181 D HA 0.148 4.788 4.640 -0.000 0.000 0.204 181 D C 1.365 177.646 176.300 -0.032 0.000 0.964 181 D CA 1.143 55.133 54.000 -0.015 0.000 0.846 181 D CB 0.045 40.837 40.800 -0.013 0.000 0.962 181 D HN 0.536 nan 8.370 nan 0.000 0.490 182 K N 0.405 120.780 120.400 -0.042 0.000 2.185 182 K HA 0.405 4.725 4.320 -0.000 0.000 0.271 182 K C -0.675 175.854 176.600 -0.119 0.000 1.013 182 K CA -0.436 55.809 56.287 -0.071 0.000 0.943 182 K CB 2.210 34.668 32.500 -0.069 0.000 0.998 182 K HN -0.214 nan 8.250 nan 0.000 0.468 183 V N 4.814 124.635 119.914 -0.155 0.000 2.334 183 V HA 0.240 4.360 4.120 -0.000 0.000 0.281 183 V C -0.179 175.732 176.094 -0.306 0.000 1.016 183 V CA -0.709 61.448 62.300 -0.239 0.000 0.832 183 V CB 0.631 32.294 31.823 -0.268 0.000 0.999 183 V HN 0.559 nan 8.190 nan 0.000 0.439 184 L N 5.385 126.306 121.223 -0.503 0.000 2.334 184 L HA 0.645 4.984 4.340 -0.000 0.000 0.277 184 L C -0.106 176.463 176.870 -0.503 0.000 1.075 184 L CA -0.220 54.304 54.840 -0.525 0.000 0.804 184 L CB 1.567 43.243 42.059 -0.639 0.000 1.174 184 L HN 0.572 nan 8.230 nan 0.000 0.438 185 M N 4.317 123.778 119.600 -0.233 0.000 2.326 185 M HA 0.478 4.958 4.480 -0.000 0.000 0.306 185 M C -2.674 173.566 176.300 -0.099 0.000 1.054 185 M CA -1.740 53.490 55.300 -0.117 0.000 0.922 185 M CB 2.941 35.497 32.600 -0.074 0.000 1.632 185 M HN 0.150 nan 8.290 nan 0.000 0.436 186 P HA 0.238 nan 4.420 nan 0.000 0.271 186 P C -1.549 175.647 177.300 -0.174 0.000 1.226 186 P CA -0.284 62.633 63.100 -0.306 0.000 0.765 186 P CB 0.514 31.573 31.700 -1.067 0.000 0.835 187 L N 3.587 124.854 121.223 0.074 0.000 2.438 187 L HA 0.782 5.122 4.340 -0.000 0.000 0.270 187 L C -1.166 175.914 176.870 0.350 0.000 0.972 187 L CA -0.715 54.260 54.840 0.225 0.000 0.831 187 L CB 1.676 43.857 42.059 0.203 0.000 1.273 187 L HN 0.405 nan 8.230 nan 0.000 0.405 188 A N 4.744 127.819 122.820 0.425 0.000 2.374 188 A HA 0.883 5.202 4.320 -0.000 0.000 0.317 188 A C -1.460 176.261 177.584 0.229 0.000 1.094 188 A CA -0.476 51.769 52.037 0.347 0.000 0.765 188 A CB 1.434 20.660 19.000 0.377 0.000 1.268 188 A HN 0.822 nan 8.150 nan 0.000 0.438 189 I N 0.437 121.052 120.570 0.074 0.000 2.607 189 I HA 0.395 4.564 4.170 -0.000 0.000 0.290 189 I C -0.955 175.071 176.117 -0.151 0.000 1.129 189 I CA -0.115 61.066 61.300 -0.198 0.000 1.042 189 I CB 2.132 39.926 38.000 -0.344 0.000 1.242 189 I HN 0.637 nan 8.210 nan 0.000 0.421 190 Q N 7.220 126.917 119.800 -0.170 0.000 2.368 190 Q HA 0.623 4.963 4.340 -0.000 0.000 0.263 190 Q C -1.466 174.404 176.000 -0.215 0.000 1.009 190 Q CA -0.553 55.170 55.803 -0.133 0.000 0.818 190 Q CB 1.689 30.441 28.738 0.024 0.000 1.239 190 Q HN 0.706 nan 8.270 nan 0.000 0.464 191 V N 0.730 120.412 119.914 -0.388 0.000 3.166 191 V HA 0.557 4.676 4.120 -0.000 0.000 0.317 191 V C -0.419 175.539 176.094 -0.227 0.000 1.136 191 V CA -0.998 61.127 62.300 -0.292 0.000 1.035 191 V CB 1.872 33.514 31.823 -0.301 0.000 1.110 191 V HN 0.796 nan 8.190 nan 0.000 0.450 192 H N 0.800 119.796 119.070 -0.124 0.000 2.562 192 H HA 0.351 4.907 4.556 -0.000 0.000 0.314 192 H C 0.728 176.060 175.328 0.007 0.000 1.079 192 H CA 0.132 56.204 56.048 0.040 0.000 1.349 192 H CB 1.083 30.988 29.762 0.238 0.000 1.432 192 H HN 0.940 nan 8.280 nan 0.000 0.479 193 H N 4.210 123.269 119.070 -0.020 0.000 2.456 193 H HA -0.084 4.471 4.556 -0.000 0.000 0.296 193 H C 1.487 176.693 175.328 -0.204 0.000 1.079 193 H CA 1.561 57.471 56.048 -0.230 0.000 1.322 193 H CB 0.043 29.305 29.762 -0.834 0.000 1.388 193 H HN 0.752 nan 8.280 nan 0.000 0.538 194 A N 0.174 123.310 122.820 0.526 0.000 2.066 194 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 194 A C 2.473 180.192 177.584 0.225 0.000 1.157 194 A CA 1.517 53.793 52.037 0.399 0.000 0.670 194 A CB -0.350 18.779 19.000 0.215 0.000 0.804 194 A HN 0.343 nan 8.150 nan 0.000 0.453 195 V N -5.793 114.104 119.914 -0.028 0.000 3.621 195 V HA 0.287 4.407 4.120 -0.000 0.000 0.263 195 V C 0.558 176.532 176.094 -0.199 0.000 1.272 195 V CA -0.211 61.998 62.300 -0.152 0.000 1.080 195 V CB -0.696 30.853 31.823 -0.457 0.000 0.816 195 V HN 0.326 nan 8.190 nan 0.000 0.451 196 C N 1.912 121.137 119.300 -0.126 0.000 2.431 196 C HA 0.672 5.132 4.460 -0.000 0.000 0.321 196 C C -0.434 174.593 174.990 0.063 0.000 1.202 196 C CA -0.771 58.158 59.018 -0.149 0.000 1.398 196 C CB 1.094 28.741 27.740 -0.156 0.000 2.047 196 C HN 0.530 nan 8.230 nan 0.000 0.465 197 D N 1.404 122.023 120.400 0.366 0.000 2.423 197 D HA 0.270 4.910 4.640 -0.000 0.000 0.255 197 D C 1.224 177.599 176.300 0.125 0.000 1.174 197 D CA -0.062 54.026 54.000 0.148 0.000 1.008 197 D CB 0.816 41.731 40.800 0.191 0.000 1.101 197 D HN 0.694 nan 8.370 nan 0.000 0.516 198 G N 0.116 108.899 108.800 -0.028 0.000 2.476 198 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 198 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 198 G C 1.393 176.305 174.900 0.021 0.000 1.164 198 G CA 0.501 45.604 45.100 0.005 0.000 0.768 198 G HN 0.487 nan 8.290 nan 0.000 0.560 199 F N 1.605 121.456 119.950 -0.165 0.000 2.063 199 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 199 F C 2.732 178.375 175.800 -0.263 0.000 1.109 199 F CA 2.596 60.445 58.000 -0.251 0.000 1.212 199 F CB -0.276 38.477 39.000 -0.411 0.000 0.973 199 F HN 0.335 nan 8.300 nan 0.000 0.480 200 H N -1.049 117.914 119.070 -0.178 0.000 2.357 200 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 200 H C 2.279 177.513 175.328 -0.156 0.000 1.082 200 H CA 1.726 57.576 56.048 -0.331 0.000 1.342 200 H CB -0.718 28.874 29.762 -0.283 0.000 1.389 200 H HN 0.214 nan 8.280 nan 0.000 0.511 201 V N 0.282 120.246 119.914 0.083 0.000 2.379 201 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 201 V C 2.620 178.730 176.094 0.027 0.000 1.044 201 V CA 1.878 64.261 62.300 0.139 0.000 1.036 201 V CB -0.956 30.946 31.823 0.132 0.000 0.664 201 V HN 0.673 nan 8.190 nan 0.000 0.453 202 G N -0.397 108.371 108.800 -0.053 0.000 2.422 202 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 202 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 202 G C 1.700 176.494 174.900 -0.176 0.000 1.146 202 G CA 0.889 45.938 45.100 -0.085 0.000 0.769 202 G HN 0.428 nan 8.290 nan 0.000 0.547 203 R N -0.462 119.802 120.500 -0.395 0.000 2.070 203 R HA -0.040 4.300 4.340 -0.000 0.000 0.233 203 R C 2.475 178.668 176.300 -0.178 0.000 1.137 203 R CA 1.600 57.468 56.100 -0.386 0.000 0.945 203 R CB -0.356 29.516 30.300 -0.714 0.000 0.845 203 R HN 0.325 nan 8.270 nan 0.000 0.430 204 M N 0.873 120.407 119.600 -0.110 0.000 2.106 204 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 204 M C 1.969 178.246 176.300 -0.038 0.000 1.068 204 M CA 1.715 56.998 55.300 -0.029 0.000 1.100 204 M CB -0.379 32.225 32.600 0.007 0.000 1.351 204 M HN 0.327 nan 8.290 nan 0.000 0.404 205 L N 0.351 121.568 121.223 -0.010 0.000 1.994 205 L HA -0.282 4.058 4.340 -0.000 0.000 0.208 205 L C 2.211 179.084 176.870 0.005 0.000 1.071 205 L CA 1.367 56.218 54.840 0.017 0.000 0.745 205 L CB -1.024 41.064 42.059 0.048 0.000 0.892 205 L HN 0.318 nan 8.230 nan 0.000 0.431 206 N N 0.103 118.801 118.700 -0.004 0.000 2.060 206 N HA -0.253 4.487 4.740 -0.000 0.000 0.195 206 N C 1.759 177.277 175.510 0.013 0.000 1.028 206 N CA 1.590 54.641 53.050 0.003 0.000 0.861 206 N CB -0.252 38.231 38.487 -0.007 0.000 1.029 206 N HN 0.415 nan 8.380 nan 0.000 0.428 207 E N -0.219 119.987 120.200 0.009 0.000 2.107 207 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 207 E C 1.847 178.463 176.600 0.026 0.000 0.982 207 E CA 0.221 56.647 56.400 0.043 0.000 0.809 207 E CB -0.092 29.651 29.700 0.072 0.000 0.756 207 E HN 0.095 nan 8.360 nan 0.000 0.459 208 L N 1.379 122.578 121.223 -0.040 0.000 2.013 208 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 208 L C 2.362 179.220 176.870 -0.021 0.000 1.073 208 L CA 1.940 56.722 54.840 -0.096 0.000 0.753 208 L CB -0.636 41.345 42.059 -0.130 0.000 0.890 208 L HN 0.062 nan 8.230 nan 0.000 0.432 209 Q N -0.515 119.292 119.800 0.011 0.000 2.050 209 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 209 Q C 2.334 178.364 176.000 0.049 0.000 0.980 209 Q CA 2.367 58.188 55.803 0.031 0.000 0.840 209 Q CB -0.492 28.264 28.738 0.030 0.000 0.898 209 Q HN 0.709 nan 8.270 nan 0.000 0.424 210 Q N -1.338 118.492 119.800 0.050 0.000 2.050 210 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 210 Q C 1.895 177.928 176.000 0.055 0.000 0.980 210 Q CA 1.549 57.379 55.803 0.046 0.000 0.840 210 Q CB -0.445 28.316 28.738 0.038 0.000 0.898 210 Q HN 0.592 nan 8.270 nan 0.000 0.424 211 Y N 0.002 120.290 120.300 -0.019 0.000 2.298 211 Y HA -0.285 4.265 4.550 -0.000 0.000 0.287 211 Y C 2.348 178.285 175.900 0.061 0.000 1.164 211 Y CA 1.456 59.546 58.100 -0.016 0.000 1.229 211 Y CB -0.092 38.292 38.460 -0.127 0.000 0.977 211 Y HN 0.324 nan 8.280 nan 0.000 0.538 212 C N -0.484 118.920 119.300 0.173 0.000 2.485 212 C HA -0.061 4.399 4.460 -0.000 0.000 0.278 212 C C 2.054 177.210 174.990 0.276 0.000 1.356 212 C CA 0.785 59.931 59.018 0.214 0.000 1.747 212 C CB -0.683 27.093 27.740 0.059 0.000 2.001 212 C HN 0.513 nan 8.230 nan 0.000 0.501 213 D N 0.477 120.968 120.400 0.151 0.000 2.317 213 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 213 D C 1.652 177.998 176.300 0.077 0.000 0.966 213 D CA 0.961 55.026 54.000 0.109 0.000 0.876 213 D CB -0.187 40.648 40.800 0.058 0.000 0.927 213 D HN 0.639 nan 8.370 nan 0.000 0.519 214 E N -1.371 118.859 120.200 0.051 0.000 2.641 214 E HA 0.052 4.402 4.350 -0.000 0.000 0.224 214 E C 0.097 176.691 176.600 -0.010 0.000 0.951 214 E CA -0.592 55.797 56.400 -0.018 0.000 1.102 214 E CB 0.731 30.378 29.700 -0.088 0.000 1.091 214 E HN 0.104 nan 8.360 nan 0.000 0.507 215 W N 2.080 123.277 121.300 -0.171 0.000 2.126 215 W HA 0.067 4.727 4.660 -0.000 0.000 0.346 215 W C 0.532 177.022 176.519 -0.048 0.000 1.279 215 W CA 0.449 57.715 57.345 -0.131 0.000 1.259 215 W CB 0.676 30.165 29.460 0.048 0.000 1.133 215 W HN -0.145 nan 8.180 nan 0.000 0.592 216 Q N 2.852 122.301 119.800 -0.584 0.000 2.112 216 Q HA 0.227 4.567 4.340 -0.000 0.000 0.222 216 Q C 1.047 176.539 176.000 -0.848 0.000 0.798 216 Q CA 0.424 55.897 55.803 -0.551 0.000 1.060 216 Q CB 0.880 29.460 28.738 -0.263 0.000 1.184 216 Q HN 1.011 nan 8.270 nan 0.000 0.475 217 G N 0.204 107.889 108.800 -1.858 0.000 2.199 217 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 217 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 217 G C 0.285 174.932 174.900 -0.420 0.000 0.982 217 G CA -0.142 44.058 45.100 -1.499 0.000 0.632 217 G HN 0.479 nan 8.290 nan 0.000 0.529 218 G N -0.173 108.473 108.800 -0.257 0.000 2.416 218 G HA2 0.873 4.833 3.960 -0.000 0.000 0.324 218 G HA3 0.873 4.833 3.960 -0.000 0.000 0.324 218 G C -0.054 175.054 174.900 0.346 0.000 1.194 218 G CA 0.594 45.781 45.100 0.144 0.000 0.922 218 G HN 1.348 nan 8.290 nan 0.000 0.467 219 A N 0.000 123.103 122.820 0.472 0.000 2.254 219 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 219 A CA 0.000 52.337 52.037 0.500 0.000 0.836 219 A CB 0.000 19.287 19.000 0.479 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486