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 1lvm_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLFKGPRDYN PISSTICHLT NESDGHTTSL YGIGFGPFII TNKHLFRRNN DATA SEQUENCE GTLLVQSLHG VFKVKNTTTL QQHLIDGRDM IIIRMPKDFP PFPQKLKFRE DATA SEQUENCE PQREERICLV TTNFQTKSMS SMVSDTSCTF PSSDGIFWKH WIQTKDGQCG DATA SEQUENCE SPLVSTRDGF IVGIHSASNF TNTNNYFTSV PKNFMELLTN QEAQQWVSGW DATA SEQUENCE RLNADSVLWG GHKVFMDKP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.475 174.600 -0.208 0.000 1.055 3 S CA 0.000 58.117 58.200 -0.139 0.000 1.107 3 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 4 L N 1.257 122.358 121.223 -0.202 0.000 2.354 4 L HA 0.709 5.049 4.340 0.000 0.000 0.264 4 L C -1.083 175.639 176.870 -0.247 0.000 1.008 4 L CA -0.909 53.805 54.840 -0.211 0.000 0.819 4 L CB 1.498 43.523 42.059 -0.056 0.000 1.339 4 L HN 0.489 nan 8.230 nan 0.000 0.420 5 F N 0.929 120.886 119.950 0.012 0.000 2.444 5 F HA 0.197 4.724 4.527 0.000 0.000 0.331 5 F C 0.898 176.706 175.800 0.014 0.000 1.167 5 F CA -0.420 57.589 58.000 0.015 0.000 1.262 5 F CB 0.288 39.299 39.000 0.019 0.000 1.196 5 F HN 0.215 nan 8.300 nan 0.000 0.583 6 K N 1.369 121.897 120.400 0.213 0.000 2.414 6 K HA 0.198 4.519 4.320 0.000 0.000 0.272 6 K C 0.496 177.163 176.600 0.112 0.000 0.993 6 K CA 0.021 56.378 56.287 0.118 0.000 0.964 6 K CB 0.191 32.747 32.500 0.094 0.000 0.925 6 K HN 0.818 nan 8.250 nan 0.000 0.487 7 G N 2.209 111.051 108.800 0.069 0.000 2.553 7 G HA2 0.293 4.253 3.960 0.000 0.000 0.278 7 G HA3 0.293 4.253 3.960 0.000 0.000 0.278 7 G C -2.070 172.856 174.900 0.044 0.000 1.349 7 G CA -0.919 44.214 45.100 0.055 0.000 1.037 7 G HN 0.339 nan 8.290 nan 0.000 0.508 8 P HA 0.202 nan 4.420 nan 0.000 0.264 8 P C -0.259 177.029 177.300 -0.020 0.000 1.183 8 P CA 0.307 63.422 63.100 0.025 0.000 0.763 8 P CB 0.528 32.238 31.700 0.017 0.000 0.807 9 R N 2.089 122.557 120.500 -0.053 0.000 2.686 9 R HA 0.304 4.644 4.340 0.000 0.000 0.286 9 R C -1.061 175.044 176.300 -0.325 0.000 0.969 9 R CA -0.743 55.211 56.100 -0.245 0.000 0.898 9 R CB 1.231 31.265 30.300 -0.443 0.000 1.183 9 R HN 0.316 nan 8.270 nan 0.000 0.456 10 D N 3.317 123.534 120.400 -0.306 0.000 2.365 10 D HA 0.058 4.698 4.640 0.000 0.000 0.237 10 D C -0.277 175.825 176.300 -0.331 0.000 1.190 10 D CA 0.054 53.924 54.000 -0.216 0.000 0.867 10 D CB 0.488 41.213 40.800 -0.125 0.000 1.050 10 D HN 0.518 nan 8.370 nan 0.000 0.491 11 Y N 2.283 122.557 120.300 -0.044 0.000 2.466 11 Y HA 0.117 4.668 4.550 0.000 0.000 0.272 11 Y C 1.968 177.830 175.900 -0.063 0.000 1.169 11 Y CA -0.238 57.826 58.100 -0.060 0.000 1.285 11 Y CB 0.015 38.431 38.460 -0.072 0.000 1.078 11 Y HN 0.414 nan 8.280 nan 0.000 0.523 12 N N 0.725 119.452 118.700 0.046 0.000 2.223 12 N HA -0.114 4.627 4.740 0.000 0.000 0.185 12 N C -1.026 174.488 175.510 0.006 0.000 1.016 12 N CA 1.173 54.236 53.050 0.022 0.000 0.863 12 N CB -1.232 37.262 38.487 0.011 0.000 0.983 12 N HN 0.297 nan 8.380 nan 0.000 0.429 13 P HA -0.032 nan 4.420 nan 0.000 0.220 13 P C 1.418 178.711 177.300 -0.012 0.000 1.148 13 P CA 0.820 63.911 63.100 -0.015 0.000 0.803 13 P CB 0.124 31.798 31.700 -0.043 0.000 0.782 14 I N -1.047 119.513 120.570 -0.016 0.000 2.429 14 I HA -0.150 4.020 4.170 0.000 0.000 0.247 14 I C 2.238 178.338 176.117 -0.027 0.000 1.099 14 I CA 1.320 62.604 61.300 -0.028 0.000 1.422 14 I CB -0.562 37.426 38.000 -0.020 0.000 1.112 14 I HN -0.023 nan 8.210 nan 0.000 0.430 15 S N 0.292 115.978 115.700 -0.024 0.000 2.423 15 S HA -0.146 4.325 4.470 0.000 0.000 0.231 15 S C 2.010 176.571 174.600 -0.065 0.000 1.014 15 S CA 1.093 59.250 58.200 -0.073 0.000 0.965 15 S CB -0.778 62.367 63.200 -0.092 0.000 0.785 15 S HN 0.513 nan 8.310 nan 0.000 0.495 16 S N 1.825 117.519 115.700 -0.010 0.000 2.515 16 S HA -0.060 4.410 4.470 0.000 0.000 0.231 16 S C 1.737 176.401 174.600 0.107 0.000 0.987 16 S CA 0.965 59.188 58.200 0.039 0.000 0.936 16 S CB -1.085 62.155 63.200 0.066 0.000 0.766 16 S HN 0.804 nan 8.310 nan 0.000 0.528 17 T N -0.708 113.875 114.554 0.049 0.000 3.086 17 T HA 0.402 4.752 4.350 0.000 0.000 0.250 17 T C 0.522 175.135 174.700 -0.145 0.000 1.074 17 T CA -0.475 61.595 62.100 -0.050 0.000 0.988 17 T CB -0.599 68.199 68.868 -0.116 0.000 0.988 17 T HN 0.379 nan 8.240 nan 0.000 0.530 18 I N 1.889 122.444 120.570 -0.026 0.000 2.588 18 I HA 0.254 4.424 4.170 0.000 0.000 0.283 18 I C -0.023 176.231 176.117 0.228 0.000 1.119 18 I CA -0.722 60.602 61.300 0.040 0.000 1.419 18 I CB 0.519 38.499 38.000 -0.034 0.000 1.394 18 I HN 0.275 nan 8.210 nan 0.000 0.562 19 C N 5.235 124.730 119.300 0.326 0.000 2.563 19 C HA 0.352 4.812 4.460 0.000 0.000 0.314 19 C C 0.061 175.325 174.990 0.456 0.000 1.199 19 C CA -0.660 58.625 59.018 0.446 0.000 1.564 19 C CB 1.254 29.175 27.740 0.302 0.000 2.173 19 C HN 0.672 nan 8.230 nan 0.000 0.485 20 H N 2.605 121.867 119.070 0.319 0.000 2.502 20 H HA 0.612 5.169 4.556 0.000 0.000 0.327 20 H C -1.337 173.944 175.328 -0.078 0.000 1.099 20 H CA -0.042 55.959 56.048 -0.078 0.000 1.323 20 H CB 0.775 30.419 29.762 -0.197 0.000 1.450 20 H HN 0.595 nan 8.280 nan 0.000 0.502 21 L N 4.360 125.142 121.223 -0.734 0.000 2.356 21 L HA 0.296 4.636 4.340 0.000 0.000 0.277 21 L C -0.395 176.189 176.870 -0.477 0.000 0.996 21 L CA -0.649 53.941 54.840 -0.416 0.000 0.822 21 L CB 2.171 44.068 42.059 -0.270 0.000 1.256 21 L HN 0.583 nan 8.230 nan 0.000 0.413 22 T N 1.416 115.836 114.554 -0.223 0.000 2.847 22 T HA 0.255 4.605 4.350 0.000 0.000 0.291 22 T C -0.535 174.117 174.700 -0.080 0.000 0.998 22 T CA -0.551 61.471 62.100 -0.130 0.000 0.967 22 T CB 1.141 69.997 68.868 -0.020 0.000 0.954 22 T HN 0.389 nan 8.240 nan 0.000 0.441 23 N N 3.092 121.735 118.700 -0.094 0.000 2.457 23 N HA 0.182 4.922 4.740 0.000 0.000 0.250 23 N C -0.746 174.758 175.510 -0.011 0.000 0.982 23 N CA -0.543 52.466 53.050 -0.070 0.000 0.941 23 N CB 1.107 39.500 38.487 -0.157 0.000 1.120 23 N HN 0.670 nan 8.380 nan 0.000 0.505 24 E N 2.148 122.359 120.200 0.018 0.000 2.113 24 E HA 0.445 4.795 4.350 0.000 0.000 0.273 24 E C -1.287 175.345 176.600 0.053 0.000 0.924 24 E CA -0.495 55.928 56.400 0.038 0.000 0.764 24 E CB 0.556 30.274 29.700 0.031 0.000 1.104 24 E HN 0.385 nan 8.360 nan 0.000 0.406 25 S N 3.803 119.549 115.700 0.077 0.000 2.614 25 S HA 0.163 4.633 4.470 0.000 0.000 0.288 25 S C -1.595 173.072 174.600 0.110 0.000 1.137 25 S CA -0.850 57.401 58.200 0.086 0.000 0.992 25 S CB 1.161 64.414 63.200 0.090 0.000 1.026 25 S HN 0.856 nan 8.310 nan 0.000 0.486 26 D N 1.436 121.879 120.400 0.072 0.000 2.971 26 D HA -0.060 4.580 4.640 0.000 0.000 0.212 26 D C 1.008 177.295 176.300 -0.020 0.000 1.243 26 D CA 1.020 55.050 54.000 0.051 0.000 0.781 26 D CB -1.746 39.102 40.800 0.080 0.000 0.894 26 D HN 1.166 nan 8.370 nan 0.000 0.392 27 G N 0.022 108.769 108.800 -0.089 0.000 2.168 27 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 27 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 27 G C -0.043 174.611 174.900 -0.410 0.000 0.997 27 G CA 0.571 45.529 45.100 -0.237 0.000 0.708 27 G HN 0.925 nan 8.290 nan 0.000 0.520 28 H N -0.847 118.231 119.070 0.014 0.000 2.851 28 H HA 0.666 5.222 4.556 0.000 0.000 0.372 28 H C -0.617 174.719 175.328 0.014 0.000 1.158 28 H CA 0.087 56.144 56.048 0.015 0.000 1.159 28 H CB 2.213 31.985 29.762 0.016 0.000 1.757 28 H HN 0.148 nan 8.280 nan 0.000 0.546 29 T N 1.733 116.381 114.554 0.158 0.000 2.916 29 T HA 0.368 4.718 4.350 0.000 0.000 0.298 29 T C -0.352 174.389 174.700 0.067 0.000 1.031 29 T CA -0.572 61.578 62.100 0.084 0.000 0.993 29 T CB 1.856 70.760 68.868 0.060 0.000 1.045 29 T HN 0.462 nan 8.240 nan 0.000 0.454 30 T N 2.782 117.351 114.554 0.025 0.000 2.840 30 T HA 0.613 4.964 4.350 0.000 0.000 0.287 30 T C -0.595 174.080 174.700 -0.041 0.000 0.991 30 T CA -0.768 61.340 62.100 0.014 0.000 0.964 30 T CB 1.006 69.873 68.868 -0.002 0.000 0.954 30 T HN 0.610 nan 8.240 nan 0.000 0.438 31 S N 3.858 119.548 115.700 -0.017 0.000 2.502 31 S HA 0.913 5.384 4.470 0.000 0.000 0.304 31 S C -0.670 173.868 174.600 -0.102 0.000 1.097 31 S CA -0.938 57.203 58.200 -0.098 0.000 1.045 31 S CB 1.313 64.554 63.200 0.069 0.000 1.019 31 S HN 0.689 nan 8.310 nan 0.000 0.481 32 L N -1.271 119.743 121.223 -0.348 0.000 2.995 32 L HA 0.729 5.069 4.340 0.000 0.000 0.281 32 L C -1.912 174.722 176.870 -0.394 0.000 1.010 32 L CA -1.245 53.491 54.840 -0.173 0.000 1.019 32 L CB 0.008 42.059 42.059 -0.014 0.000 1.601 32 L HN 0.554 nan 8.230 nan 0.000 0.360 33 Y N -0.875 119.433 120.300 0.013 0.000 2.587 33 Y HA 0.907 5.457 4.550 0.000 0.000 0.337 33 Y C 0.641 176.561 175.900 0.032 0.000 1.065 33 Y CA -0.058 58.077 58.100 0.057 0.000 1.126 33 Y CB 2.365 40.909 38.460 0.140 0.000 1.279 33 Y HN 0.893 nan 8.280 nan 0.000 0.489 34 G N 0.418 109.355 108.800 0.228 0.000 2.680 34 G HA2 0.708 4.668 3.960 0.000 0.000 0.290 34 G HA3 0.708 4.668 3.960 0.000 0.000 0.290 34 G C -1.889 173.087 174.900 0.126 0.000 1.355 34 G CA -0.871 44.315 45.100 0.144 0.000 0.903 34 G HN 0.497 nan 8.290 nan 0.000 0.474 35 I N 1.117 121.748 120.570 0.102 0.000 2.382 35 I HA 0.415 4.586 4.170 0.000 0.000 0.286 35 I C 0.849 176.963 176.117 -0.005 0.000 1.002 35 I CA -0.695 60.645 61.300 0.067 0.000 1.135 35 I CB 1.922 40.043 38.000 0.202 0.000 1.288 35 I HN 0.559 nan 8.210 nan 0.000 0.448 36 G N 5.192 113.759 108.800 -0.389 0.000 2.432 36 G HA2 0.462 4.422 3.960 0.000 0.000 0.257 36 G HA3 0.462 4.422 3.960 0.000 0.000 0.257 36 G C -1.235 173.619 174.900 -0.076 0.000 1.238 36 G CA -0.000 44.680 45.100 -0.700 0.000 0.838 36 G HN 0.484 nan 8.290 nan 0.000 0.547 37 F N 2.123 122.150 119.950 0.129 0.000 3.152 37 F HA 0.485 5.013 4.527 0.000 0.000 0.367 37 F C 0.694 176.658 175.800 0.274 0.000 1.272 37 F CA 0.525 58.677 58.000 0.253 0.000 1.172 37 F CB 0.734 39.919 39.000 0.308 0.000 1.552 37 F HN 1.268 nan 8.300 nan 0.000 0.616 38 G N 6.610 115.397 108.800 -0.021 0.000 2.583 38 G HA2 -0.300 3.660 3.960 0.000 0.000 0.292 38 G HA3 -0.300 3.660 3.960 0.000 0.000 0.292 38 G C -1.955 172.924 174.900 -0.035 0.000 1.203 38 G CA 0.045 45.084 45.100 -0.101 0.000 0.987 38 G HN 0.524 nan 8.290 nan 0.000 0.554 39 P HA 0.243 nan 4.420 nan 0.000 0.245 39 P C -0.020 177.151 177.300 -0.215 0.000 1.212 39 P CA 0.628 63.525 63.100 -0.338 0.000 0.774 39 P CB -0.076 31.285 31.700 -0.564 0.000 0.999 40 F N 0.190 120.301 119.950 0.268 0.000 2.497 40 F HA 0.506 5.033 4.527 0.001 0.000 0.331 40 F C 0.855 176.797 175.800 0.237 0.000 1.060 40 F CA -1.644 56.496 58.000 0.234 0.000 0.989 40 F CB 0.839 39.988 39.000 0.248 0.000 1.245 40 F HN -0.367 nan 8.300 nan 0.000 0.486 41 I N 2.712 123.514 120.570 0.387 0.000 2.447 41 I HA 0.362 4.532 4.170 0.000 0.000 0.287 41 I C -0.906 175.336 176.117 0.207 0.000 1.023 41 I CA -0.434 61.003 61.300 0.229 0.000 1.083 41 I CB 1.693 39.772 38.000 0.132 0.000 1.245 41 I HN 0.378 nan 8.210 nan 0.000 0.434 42 I N 5.717 126.393 120.570 0.177 0.000 2.342 42 I HA 0.419 4.589 4.170 0.000 0.000 0.291 42 I C 0.403 176.590 176.117 0.116 0.000 1.010 42 I CA 0.368 61.749 61.300 0.134 0.000 1.308 42 I CB 1.575 39.651 38.000 0.125 0.000 1.400 42 I HN 0.598 nan 8.210 nan 0.000 0.488 43 T N 3.890 118.501 114.554 0.095 0.000 2.637 43 T HA 0.349 4.699 4.350 0.000 0.000 0.303 43 T C -1.166 173.563 174.700 0.047 0.000 1.288 43 T CA -0.824 61.320 62.100 0.073 0.000 1.040 43 T CB 0.930 69.833 68.868 0.060 0.000 1.644 43 T HN 0.542 nan 8.240 nan 0.000 0.480 44 N N 1.243 119.941 118.700 -0.003 0.000 2.518 44 N HA 0.392 5.132 4.740 0.000 0.000 0.283 44 N C 0.808 176.358 175.510 0.067 0.000 1.119 44 N CA -0.517 52.526 53.050 -0.011 0.000 0.983 44 N CB 0.950 39.297 38.487 -0.233 0.000 1.139 44 N HN 0.477 nan 8.380 nan 0.000 0.465 45 K N 0.505 121.019 120.400 0.190 0.000 2.097 45 K HA -0.185 4.135 4.320 0.000 0.000 0.206 45 K C 1.483 178.394 176.600 0.518 0.000 1.049 45 K CA 0.988 57.511 56.287 0.393 0.000 0.933 45 K CB -0.129 32.595 32.500 0.373 0.000 0.717 45 K HN 0.703 nan 8.250 nan 0.000 0.442 46 H N 0.350 119.656 119.070 0.393 0.000 2.568 46 H HA -0.082 4.474 4.556 0.000 0.000 0.281 46 H C 1.779 177.177 175.328 0.118 0.000 1.028 46 H CA 0.445 56.658 56.048 0.275 0.000 1.199 46 H CB -0.281 29.614 29.762 0.222 0.000 1.352 46 H HN 0.217 nan 8.280 nan 0.000 0.605 47 L N 0.217 121.356 121.223 -0.140 0.000 2.191 47 L HA -0.119 4.221 4.340 0.000 0.000 0.212 47 L C 0.494 177.108 176.870 -0.427 0.000 1.103 47 L CA 0.962 55.595 54.840 -0.345 0.000 0.769 47 L CB -0.223 41.490 42.059 -0.578 0.000 0.908 47 L HN 0.133 nan 8.230 nan 0.000 0.438 48 F N -0.724 119.322 119.950 0.160 0.000 2.986 48 F HA 0.181 4.708 4.527 0.001 0.000 0.297 48 F C 1.662 177.482 175.800 0.033 0.000 1.210 48 F CA -0.385 57.692 58.000 0.128 0.000 1.346 48 F CB -0.129 39.021 39.000 0.250 0.000 1.007 48 F HN -0.072 nan 8.300 nan 0.000 0.512 49 R N 1.333 121.901 120.500 0.112 0.000 2.127 49 R HA -0.014 4.326 4.340 0.000 0.000 0.238 49 R C 0.162 176.456 176.300 -0.010 0.000 1.134 49 R CA 1.436 57.560 56.100 0.040 0.000 0.975 49 R CB 0.038 30.354 30.300 0.026 0.000 0.865 49 R HN 0.235 nan 8.270 nan 0.000 0.447 50 R N -0.617 119.901 120.500 0.029 0.000 2.750 50 R HA 0.365 4.705 4.340 0.000 0.000 0.281 50 R C -1.140 175.236 176.300 0.127 0.000 0.972 50 R CA -0.803 55.319 56.100 0.036 0.000 0.912 50 R CB 1.510 31.827 30.300 0.029 0.000 1.187 50 R HN -0.030 nan 8.270 nan 0.000 0.464 51 N N 1.860 120.633 118.700 0.121 0.000 2.707 51 N HA 0.124 4.865 4.740 0.000 0.000 0.249 51 N C -1.750 173.834 175.510 0.123 0.000 1.299 51 N CA -0.398 52.776 53.050 0.206 0.000 0.769 51 N CB 0.541 39.161 38.487 0.222 0.000 1.236 51 N HN 0.664 nan 8.380 nan 0.000 0.524 52 N N 1.812 120.580 118.700 0.112 0.000 3.211 52 N HA 0.396 5.136 4.740 0.000 0.000 0.183 52 N C -0.697 174.860 175.510 0.078 0.000 1.447 52 N CA 0.187 53.286 53.050 0.082 0.000 0.840 52 N CB 0.049 38.572 38.487 0.060 0.000 1.611 52 N HN 0.546 nan 8.380 nan 0.000 0.610 53 G N -0.390 108.462 108.800 0.087 0.000 2.552 53 G HA2 0.366 4.327 3.960 0.000 0.000 0.137 53 G HA3 0.366 4.327 3.960 0.000 0.000 0.137 53 G C -1.320 173.627 174.900 0.079 0.000 1.135 53 G CA 0.088 45.231 45.100 0.073 0.000 1.047 53 G HN 0.614 nan 8.290 nan 0.000 0.501 54 T N -1.642 112.953 114.554 0.068 0.000 2.908 54 T HA 0.718 5.068 4.350 0.000 0.000 0.290 54 T C -1.263 173.478 174.700 0.067 0.000 1.034 54 T CA -0.610 61.532 62.100 0.070 0.000 1.010 54 T CB 2.204 71.103 68.868 0.051 0.000 1.068 54 T HN 1.161 nan 8.240 nan 0.000 0.481 55 L N 2.304 123.579 121.223 0.086 0.000 2.343 55 L HA 0.670 5.011 4.340 0.000 0.000 0.278 55 L C -1.310 175.615 176.870 0.092 0.000 0.996 55 L CA -1.054 53.825 54.840 0.066 0.000 0.831 55 L CB 1.395 43.504 42.059 0.082 0.000 1.232 55 L HN 0.782 nan 8.230 nan 0.000 0.413 56 L N 6.326 127.584 121.223 0.059 0.000 2.265 56 L HA 0.609 4.949 4.340 0.000 0.000 0.288 56 L C -0.965 175.957 176.870 0.086 0.000 1.058 56 L CA 0.022 54.914 54.840 0.087 0.000 0.809 56 L CB 1.418 43.510 42.059 0.056 0.000 1.179 56 L HN 0.416 nan 8.230 nan 0.000 0.429 57 V N 5.749 125.763 119.914 0.166 0.000 2.350 57 V HA 0.384 4.504 4.120 0.000 0.000 0.285 57 V C -0.241 175.983 176.094 0.216 0.000 1.014 57 V CA -0.568 61.832 62.300 0.167 0.000 0.831 57 V CB 1.229 33.151 31.823 0.164 0.000 1.000 57 V HN 0.806 nan 8.190 nan 0.000 0.433 58 Q N 3.911 123.796 119.800 0.141 0.000 2.340 58 Q HA 0.647 4.987 4.340 0.000 0.000 0.259 58 Q C -0.144 175.944 176.000 0.147 0.000 0.964 58 Q CA -0.241 55.585 55.803 0.039 0.000 0.900 58 Q CB 1.554 30.172 28.738 -0.200 0.000 1.228 58 Q HN 0.922 nan 8.270 nan 0.000 0.449 59 S N 2.554 118.371 115.700 0.195 0.000 2.851 59 S HA 0.399 4.869 4.470 0.000 0.000 0.317 59 S C 0.293 175.033 174.600 0.233 0.000 1.144 59 S CA -0.743 57.652 58.200 0.325 0.000 0.862 59 S CB 0.405 63.731 63.200 0.211 0.000 1.259 59 S HN 0.559 nan 8.310 nan 0.000 0.564 60 L N 1.434 122.750 121.223 0.155 0.000 2.313 60 L HA 0.117 4.457 4.340 0.000 0.000 0.214 60 L C 1.842 178.744 176.870 0.054 0.000 1.119 60 L CA 1.341 56.270 54.840 0.148 0.000 0.809 60 L CB -1.039 41.109 42.059 0.149 0.000 0.933 60 L HN 0.789 nan 8.230 nan 0.000 0.449 61 H N -1.809 117.306 119.070 0.075 0.000 2.566 61 H HA 0.512 5.068 4.556 0.000 0.000 0.280 61 H C 1.005 176.341 175.328 0.013 0.000 1.042 61 H CA 0.582 56.619 56.048 -0.019 0.000 1.168 61 H CB -0.364 29.301 29.762 -0.162 0.000 1.340 61 H HN 0.233 nan 8.280 nan 0.000 0.597 62 G N 0.247 109.112 108.800 0.109 0.000 2.342 62 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 62 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 62 G C -1.493 173.478 174.900 0.118 0.000 1.243 62 G CA -0.369 44.791 45.100 0.100 0.000 1.083 62 G HN 0.222 nan 8.290 nan 0.000 0.500 63 V N 0.804 120.794 119.914 0.127 0.000 2.376 63 V HA 0.630 4.750 4.120 0.000 0.000 0.287 63 V C -0.685 175.548 176.094 0.232 0.000 1.015 63 V CA -0.402 61.989 62.300 0.151 0.000 0.834 63 V CB 1.209 33.072 31.823 0.066 0.000 1.001 63 V HN 0.952 nan 8.190 nan 0.000 0.428 64 F N 4.922 124.971 119.950 0.165 0.000 2.469 64 F HA 0.674 5.202 4.527 0.000 0.000 0.332 64 F C -0.099 175.780 175.800 0.132 0.000 1.103 64 F CA -0.865 57.250 58.000 0.191 0.000 0.979 64 F CB 1.582 40.812 39.000 0.383 0.000 1.137 64 F HN 0.387 nan 8.300 nan 0.000 0.463 65 K N 5.504 125.879 120.400 -0.041 0.000 2.358 65 K HA 0.576 4.896 4.320 0.000 0.000 0.260 65 K C -1.802 174.831 176.600 0.054 0.000 0.956 65 K CA -0.696 55.627 56.287 0.060 0.000 0.834 65 K CB 1.568 34.050 32.500 -0.029 0.000 1.102 65 K HN 0.556 nan 8.250 nan 0.000 0.431 66 V N 6.037 126.106 119.914 0.257 0.000 2.408 66 V HA 0.090 4.210 4.120 0.000 0.000 0.267 66 V C 0.815 176.982 176.094 0.123 0.000 1.047 66 V CA -0.138 62.315 62.300 0.254 0.000 0.937 66 V CB 1.125 33.096 31.823 0.246 0.000 0.999 66 V HN 0.858 nan 8.190 nan 0.000 0.472 67 K N 3.189 123.638 120.400 0.082 0.000 2.148 67 K HA -0.041 4.279 4.320 0.000 0.000 0.204 67 K C 0.713 177.352 176.600 0.064 0.000 1.050 67 K CA 0.958 57.276 56.287 0.050 0.000 0.942 67 K CB 0.066 32.583 32.500 0.027 0.000 0.724 67 K HN 0.583 nan 8.250 nan 0.000 0.446 68 N N -0.182 118.568 118.700 0.083 0.000 2.558 68 N HA 0.019 4.760 4.740 0.000 0.000 0.285 68 N C 0.145 175.720 175.510 0.108 0.000 1.112 68 N CA -0.279 52.821 53.050 0.083 0.000 0.857 68 N CB 1.450 39.976 38.487 0.065 0.000 1.376 68 N HN 0.007 nan 8.380 nan 0.000 0.526 69 T N -0.989 113.644 114.554 0.132 0.000 2.929 69 T HA -0.179 4.171 4.350 0.000 0.000 0.271 69 T C 1.704 176.497 174.700 0.154 0.000 1.085 69 T CA 1.852 64.063 62.100 0.186 0.000 1.125 69 T CB -0.675 68.351 68.868 0.263 0.000 0.874 69 T HN 0.554 nan 8.240 nan 0.000 0.494 70 T N 0.764 115.385 114.554 0.112 0.000 2.977 70 T HA -0.129 4.221 4.350 0.000 0.000 0.271 70 T C 2.053 176.791 174.700 0.063 0.000 1.105 70 T CA 1.586 63.734 62.100 0.079 0.000 1.116 70 T CB -1.187 67.719 68.868 0.064 0.000 0.878 70 T HN 0.663 nan 8.240 nan 0.000 0.509 71 T N -0.742 113.854 114.554 0.069 0.000 3.088 71 T HA 0.260 4.610 4.350 0.000 0.000 0.259 71 T C 0.602 175.333 174.700 0.051 0.000 1.122 71 T CA -0.451 61.683 62.100 0.056 0.000 1.095 71 T CB -0.420 68.483 68.868 0.059 0.000 0.930 71 T HN 0.167 nan 8.240 nan 0.000 0.508 72 L N 2.863 124.125 121.223 0.066 0.000 2.410 72 L HA 0.302 4.643 4.340 0.000 0.000 0.273 72 L C 0.515 177.408 176.870 0.038 0.000 1.144 72 L CA 0.072 54.947 54.840 0.059 0.000 0.863 72 L CB 0.409 42.537 42.059 0.115 0.000 1.140 72 L HN 0.405 nan 8.230 nan 0.000 0.463 73 Q N 3.887 123.701 119.800 0.024 0.000 2.352 73 Q HA 0.235 4.575 4.340 0.000 0.000 0.260 73 Q C -0.751 175.411 176.000 0.269 0.000 0.976 73 Q CA -0.077 55.779 55.803 0.088 0.000 0.881 73 Q CB 0.964 29.633 28.738 -0.116 0.000 1.235 73 Q HN 0.537 nan 8.270 nan 0.000 0.419 74 Q N 1.257 121.279 119.800 0.370 0.000 2.356 74 Q HA 0.356 4.696 4.340 0.000 0.000 0.270 74 Q C -1.381 174.666 176.000 0.078 0.000 1.058 74 Q CA -0.601 55.343 55.803 0.234 0.000 0.802 74 Q CB 2.200 30.878 28.738 -0.100 0.000 1.303 74 Q HN 0.544 nan 8.270 nan 0.000 0.444 75 H N 1.963 120.850 119.070 -0.306 0.000 2.638 75 H HA 0.403 4.959 4.556 0.000 0.000 0.317 75 H C -1.455 173.570 175.328 -0.504 0.000 1.006 75 H CA -0.723 54.901 56.048 -0.707 0.000 1.222 75 H CB 0.545 29.514 29.762 -1.322 0.000 1.419 75 H HN 0.396 nan 8.280 nan 0.000 0.489 76 L N 5.346 126.016 121.223 -0.922 0.000 2.380 76 L HA 0.147 4.487 4.340 0.000 0.000 0.273 76 L C -0.167 176.310 176.870 -0.655 0.000 1.138 76 L CA -0.146 54.236 54.840 -0.763 0.000 0.832 76 L CB 0.620 42.158 42.059 -0.868 0.000 1.124 76 L HN 0.681 nan 8.230 nan 0.000 0.454 77 I N 2.390 122.702 120.570 -0.430 0.000 2.291 77 I HA 0.086 4.256 4.170 0.000 0.000 0.290 77 I C 0.210 176.103 176.117 -0.374 0.000 1.050 77 I CA -0.668 60.446 61.300 -0.310 0.000 1.245 77 I CB 0.576 38.438 38.000 -0.230 0.000 1.405 77 I HN 0.576 nan 8.210 nan 0.000 0.478 78 D N 5.286 125.494 120.400 -0.320 0.000 2.520 78 D HA 0.198 4.838 4.640 0.000 0.000 0.243 78 D C 1.398 177.512 176.300 -0.309 0.000 1.160 78 D CA 1.714 55.536 54.000 -0.296 0.000 0.877 78 D CB 0.553 41.226 40.800 -0.211 0.000 1.150 78 D HN 0.894 nan 8.370 nan 0.000 0.494 79 G N 3.364 111.940 108.800 -0.372 0.000 2.184 79 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 79 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 79 G C 0.517 175.045 174.900 -0.620 0.000 0.975 79 G CA 0.410 45.271 45.100 -0.399 0.000 0.642 79 G HN 0.642 nan 8.290 nan 0.000 0.536 80 R N -0.587 119.464 120.500 -0.750 0.000 2.854 80 R HA 0.465 4.806 4.340 0.000 0.000 0.271 80 R C -1.068 174.661 176.300 -0.951 0.000 0.994 80 R CA -0.783 54.867 56.100 -0.750 0.000 0.945 80 R CB 1.001 31.015 30.300 -0.476 0.000 1.194 80 R HN 0.057 nan 8.270 nan 0.000 0.476 81 D N 2.174 122.181 120.400 -0.654 0.000 2.845 81 D HA 0.139 4.779 4.640 0.000 0.000 0.235 81 D C -0.772 175.450 176.300 -0.130 0.000 1.158 81 D CA 0.307 54.133 54.000 -0.290 0.000 0.990 81 D CB -0.004 41.010 40.800 0.357 0.000 1.094 81 D HN 0.270 nan 8.370 nan 0.000 0.486 82 M N 2.349 121.803 119.600 -0.243 0.000 2.421 82 M HA 0.466 4.946 4.480 0.000 0.000 0.287 82 M C -2.038 174.170 176.300 -0.152 0.000 1.183 82 M CA -0.851 54.357 55.300 -0.153 0.000 0.916 82 M CB 2.014 34.487 32.600 -0.212 0.000 1.701 82 M HN 0.088 nan 8.290 nan 0.000 0.470 83 I N 4.190 124.730 120.570 -0.049 0.000 2.802 83 I HA 0.541 4.711 4.170 0.000 0.000 0.298 83 I C -1.692 174.447 176.117 0.036 0.000 1.176 83 I CA -0.841 60.433 61.300 -0.044 0.000 1.025 83 I CB 2.347 40.367 38.000 0.033 0.000 1.243 83 I HN 0.732 nan 8.210 nan 0.000 0.424 84 I N 7.177 127.753 120.570 0.010 0.000 2.354 84 I HA 0.430 4.600 4.170 0.000 0.000 0.292 84 I C -0.563 175.695 176.117 0.235 0.000 0.989 84 I CA -0.584 60.750 61.300 0.055 0.000 1.188 84 I CB 1.580 39.480 38.000 -0.167 0.000 1.342 84 I HN 0.322 nan 8.210 nan 0.000 0.457 85 I N 5.848 126.598 120.570 0.299 0.000 2.412 85 I HA 0.392 4.562 4.170 0.000 0.000 0.296 85 I C 0.185 176.530 176.117 0.379 0.000 0.987 85 I CA -0.688 60.812 61.300 0.333 0.000 1.180 85 I CB 1.634 39.794 38.000 0.266 0.000 1.340 85 I HN 0.567 nan 8.210 nan 0.000 0.455 86 R N 6.989 127.640 120.500 0.252 0.000 2.229 86 R HA 0.436 4.776 4.340 0.000 0.000 0.328 86 R C -0.577 175.719 176.300 -0.007 0.000 1.009 86 R CA -0.681 55.499 56.100 0.134 0.000 0.864 86 R CB 0.818 30.916 30.300 -0.336 0.000 1.085 86 R HN 0.518 nan 8.270 nan 0.000 0.453 87 M N 4.552 124.123 119.600 -0.049 0.000 2.228 87 M HA 0.297 4.777 4.480 0.000 0.000 0.326 87 M C -1.876 174.363 176.300 -0.102 0.000 1.122 87 M CA -2.368 52.817 55.300 -0.192 0.000 1.161 87 M CB 0.327 32.618 32.600 -0.515 0.000 1.437 87 M HN 0.485 nan 8.290 nan 0.000 0.465 88 P HA 0.022 nan 4.420 nan 0.000 0.267 88 P C 0.335 177.666 177.300 0.051 0.000 1.201 88 P CA 0.136 63.257 63.100 0.036 0.000 0.775 88 P CB 0.436 32.240 31.700 0.172 0.000 0.854 89 K N 1.499 121.921 120.400 0.038 0.000 2.280 89 K HA -0.141 4.179 4.320 0.000 0.000 0.202 89 K C 0.957 177.587 176.600 0.050 0.000 1.047 89 K CA 1.433 57.732 56.287 0.020 0.000 0.942 89 K CB -0.258 32.240 32.500 -0.003 0.000 0.739 89 K HN 0.631 nan 8.250 nan 0.000 0.457 90 D N -0.261 120.215 120.400 0.126 0.000 2.340 90 D HA -0.097 4.543 4.640 0.000 0.000 0.220 90 D C 0.141 176.567 176.300 0.210 0.000 1.039 90 D CA -0.216 53.878 54.000 0.157 0.000 0.866 90 D CB -0.376 40.543 40.800 0.198 0.000 0.913 90 D HN -0.031 nan 8.370 nan 0.000 0.523 91 F N 3.452 123.370 119.950 -0.054 0.000 2.420 91 F HA 0.320 4.847 4.527 0.000 0.000 0.352 91 F C -2.118 173.558 175.800 -0.207 0.000 1.108 91 F CA -2.795 55.050 58.000 -0.258 0.000 1.162 91 F CB 0.790 39.477 39.000 -0.522 0.000 1.118 91 F HN -0.237 nan 8.300 nan 0.000 0.510 92 P HA 0.134 nan 4.420 nan 0.000 0.271 92 P C -2.760 174.067 177.300 -0.788 0.000 1.220 92 P CA -1.047 61.599 63.100 -0.757 0.000 0.768 92 P CB 0.335 31.481 31.700 -0.924 0.000 0.848 93 P HA 0.200 nan 4.420 nan 0.000 0.274 93 P C -0.637 176.471 177.300 -0.319 0.000 1.246 93 P CA -0.031 62.920 63.100 -0.247 0.000 0.795 93 P CB 0.624 32.224 31.700 -0.165 0.000 1.006 94 F N 0.091 120.040 119.950 -0.002 0.000 2.457 94 F HA 0.481 5.008 4.527 0.000 0.000 0.330 94 F C -1.545 174.197 175.800 -0.097 0.000 1.069 94 F CA -1.998 56.020 58.000 0.030 0.000 1.009 94 F CB -0.086 38.986 39.000 0.119 0.000 1.276 94 F HN 0.188 nan 8.300 nan 0.000 0.492 95 P HA 0.170 nan 4.420 nan 0.000 0.274 95 P C -1.283 175.845 177.300 -0.286 0.000 1.260 95 P CA -0.217 62.846 63.100 -0.062 0.000 0.793 95 P CB 0.396 32.090 31.700 -0.010 0.000 1.048 96 Q N -0.406 119.158 119.800 -0.393 0.000 2.215 96 Q HA 0.193 4.533 4.340 0.000 0.000 0.337 96 Q C 0.452 176.292 176.000 -0.265 0.000 0.887 96 Q CA -0.103 55.214 55.803 -0.810 0.000 1.134 96 Q CB 0.474 28.761 28.738 -0.753 0.000 1.303 96 Q HN 0.339 nan 8.270 nan 0.000 0.421 97 K N -0.008 120.322 120.400 -0.117 0.000 2.334 97 K HA 0.182 4.502 4.320 0.000 0.000 0.195 97 K C 0.504 177.113 176.600 0.015 0.000 1.045 97 K CA 0.105 56.378 56.287 -0.023 0.000 1.004 97 K CB 0.599 33.073 32.500 -0.043 0.000 0.837 97 K HN 0.220 nan 8.250 nan 0.000 0.510 98 L N 2.052 123.328 121.223 0.088 0.000 2.499 98 L HA -0.028 4.312 4.340 0.000 0.000 0.281 98 L C 0.089 176.884 176.870 -0.125 0.000 1.234 98 L CA 0.638 55.452 54.840 -0.044 0.000 0.839 98 L CB 0.064 42.115 42.059 -0.012 0.000 1.104 98 L HN 0.009 nan 8.230 nan 0.000 0.500 99 K N 2.304 122.398 120.400 -0.509 0.000 2.378 99 K HA 0.605 4.925 4.320 0.000 0.000 0.252 99 K C -1.409 174.766 176.600 -0.709 0.000 0.931 99 K CA -0.501 55.373 56.287 -0.688 0.000 0.794 99 K CB 2.005 33.630 32.500 -1.457 0.000 1.181 99 K HN 0.163 nan 8.250 nan 0.000 0.425 100 F N 1.707 121.553 119.950 -0.173 0.000 2.546 100 F HA 0.587 5.114 4.527 0.001 0.000 0.320 100 F C 0.116 176.041 175.800 0.210 0.000 1.076 100 F CA -0.751 57.278 58.000 0.048 0.000 0.928 100 F CB 1.982 41.074 39.000 0.154 0.000 1.189 100 F HN 0.482 nan 8.300 nan 0.000 0.465 101 R N -0.157 120.573 120.500 0.383 0.000 2.728 101 R HA 0.461 4.801 4.340 0.000 0.000 0.274 101 R C -1.754 174.590 176.300 0.074 0.000 1.030 101 R CA -1.179 55.074 56.100 0.254 0.000 0.876 101 R CB 1.311 31.775 30.300 0.272 0.000 1.259 101 R HN 0.563 nan 8.270 nan 0.000 0.468 102 E N 2.257 122.458 120.200 0.001 0.000 2.383 102 E HA 0.176 4.526 4.350 0.000 0.000 0.264 102 E C -1.974 174.517 176.600 -0.180 0.000 1.050 102 E CA -1.700 54.641 56.400 -0.099 0.000 0.896 102 E CB 0.616 30.280 29.700 -0.059 0.000 0.982 102 E HN 0.367 nan 8.360 nan 0.000 0.424 103 P HA -0.028 nan 4.420 nan 0.000 0.272 103 P C -1.022 176.025 177.300 -0.420 0.000 1.230 103 P CA 0.113 62.871 63.100 -0.570 0.000 0.788 103 P CB 0.651 31.642 31.700 -1.182 0.000 0.949 104 Q N 0.433 120.137 119.800 -0.160 0.000 2.337 104 Q HA 0.374 4.715 4.340 0.000 0.000 0.266 104 Q C 0.016 176.193 176.000 0.295 0.000 1.023 104 Q CA -0.911 54.949 55.803 0.096 0.000 0.829 104 Q CB 2.264 31.019 28.738 0.027 0.000 1.306 104 Q HN 0.328 nan 8.270 nan 0.000 0.449 105 R N 1.716 122.460 120.500 0.406 0.000 2.523 105 R HA -0.163 4.177 4.340 0.000 0.000 0.281 105 R C -0.298 176.008 176.300 0.010 0.000 0.969 105 R CA 1.130 57.373 56.100 0.240 0.000 1.093 105 R CB 0.155 30.536 30.300 0.135 0.000 0.917 105 R HN 0.808 nan 8.270 nan 0.000 0.408 106 E N -0.338 119.692 120.200 -0.283 0.000 3.370 106 E HA -0.305 4.046 4.350 0.000 0.000 0.291 106 E C -0.500 176.029 176.600 -0.119 0.000 0.916 106 E CA 1.413 57.581 56.400 -0.386 0.000 0.981 106 E CB -0.798 28.778 29.700 -0.206 0.000 1.498 106 E HN 0.841 nan 8.360 nan 0.000 0.452 107 E N 0.978 121.167 120.200 -0.018 0.000 2.369 107 E HA 0.368 4.718 4.350 0.000 0.000 0.255 107 E C -0.076 176.551 176.600 0.044 0.000 1.172 107 E CA -0.593 55.818 56.400 0.018 0.000 0.932 107 E CB 0.695 30.404 29.700 0.015 0.000 1.040 107 E HN 0.057 nan 8.360 nan 0.000 0.454 108 R N 1.084 121.618 120.500 0.056 0.000 2.312 108 R HA 0.474 4.814 4.340 0.000 0.000 0.311 108 R C -0.195 176.130 176.300 0.042 0.000 1.004 108 R CA -0.432 55.712 56.100 0.074 0.000 0.902 108 R CB 0.619 30.979 30.300 0.099 0.000 1.073 108 R HN 0.568 nan 8.270 nan 0.000 0.457 109 I N -1.166 119.420 120.570 0.027 0.000 2.969 109 I HA 0.683 4.853 4.170 0.000 0.000 0.307 109 I C -0.399 175.669 176.117 -0.081 0.000 1.149 109 I CA -1.168 60.103 61.300 -0.047 0.000 1.008 109 I CB 2.117 40.046 38.000 -0.119 0.000 1.232 109 I HN 0.723 nan 8.210 nan 0.000 0.435 110 C N 2.748 121.959 119.300 -0.149 0.000 2.971 110 C HA 0.822 5.282 4.460 0.000 0.000 0.310 110 C C -0.514 174.300 174.990 -0.293 0.000 1.285 110 C CA -0.984 57.909 59.018 -0.208 0.000 1.593 110 C CB 1.252 28.844 27.740 -0.246 0.000 2.076 110 C HN 0.987 nan 8.230 nan 0.000 0.472 111 L N 1.847 122.887 121.223 -0.304 0.000 2.295 111 L HA 0.798 5.138 4.340 0.000 0.000 0.285 111 L C -0.679 176.005 176.870 -0.310 0.000 1.035 111 L CA -0.218 54.431 54.840 -0.318 0.000 0.806 111 L CB 1.392 43.263 42.059 -0.313 0.000 1.214 111 L HN 0.767 nan 8.230 nan 0.000 0.426 112 V N 4.210 123.950 119.914 -0.291 0.000 2.555 112 V HA 0.636 4.756 4.120 0.000 0.000 0.302 112 V C 0.034 175.974 176.094 -0.258 0.000 1.038 112 V CA -0.286 61.844 62.300 -0.284 0.000 0.887 112 V CB 1.837 33.513 31.823 -0.245 0.000 0.991 112 V HN 0.897 nan 8.190 nan 0.000 0.434 113 T N 2.084 116.479 114.554 -0.265 0.000 2.669 113 T HA 0.609 4.960 4.350 0.000 0.000 0.283 113 T C -0.813 173.711 174.700 -0.293 0.000 1.019 113 T CA -0.170 61.734 62.100 -0.326 0.000 1.039 113 T CB 2.174 70.809 68.868 -0.388 0.000 1.374 113 T HN 0.802 nan 8.240 nan 0.000 0.523 114 T N 0.529 114.862 114.554 -0.370 0.000 2.893 114 T HA 0.469 4.819 4.350 0.000 0.000 0.291 114 T C 0.363 174.850 174.700 -0.354 0.000 1.028 114 T CA -0.572 61.282 62.100 -0.409 0.000 0.995 114 T CB 0.971 69.445 68.868 -0.656 0.000 1.051 114 T HN 0.689 nan 8.240 nan 0.000 0.470 115 N N 2.233 120.806 118.700 -0.213 0.000 2.280 115 N HA 0.126 4.866 4.740 0.000 0.000 0.192 115 N C 0.311 175.868 175.510 0.078 0.000 1.109 115 N CA -0.096 52.927 53.050 -0.045 0.000 0.855 115 N CB -0.571 37.912 38.487 -0.007 0.000 0.974 115 N HN 0.607 nan 8.380 nan 0.000 0.482 116 F N -0.520 119.462 119.950 0.052 0.000 2.988 116 F HA -0.270 4.257 4.527 0.000 0.000 0.287 116 F C 0.778 176.606 175.800 0.046 0.000 0.781 116 F CA 0.457 58.494 58.000 0.061 0.000 1.221 116 F CB -2.192 36.850 39.000 0.071 0.000 1.392 116 F HN 0.162 nan 8.300 nan 0.000 0.425 117 Q N -0.657 119.220 119.800 0.129 0.000 2.782 117 Q HA 0.436 4.776 4.340 0.000 0.000 0.186 117 Q C 1.042 177.093 176.000 0.084 0.000 1.106 117 Q CA -0.002 55.861 55.803 0.100 0.000 0.757 117 Q CB 0.219 28.995 28.738 0.063 0.000 3.979 117 Q HN 0.362 nan 8.270 nan 0.000 0.389 118 T N -1.104 113.485 114.554 0.058 0.000 2.900 118 T HA 0.093 4.443 4.350 0.000 0.000 0.307 118 T C 0.771 175.497 174.700 0.044 0.000 1.065 118 T CA -0.407 61.724 62.100 0.052 0.000 1.105 118 T CB 0.607 69.498 68.868 0.038 0.000 0.979 118 T HN 0.358 nan 8.240 nan 0.000 0.544 119 K N 1.135 121.565 120.400 0.049 0.000 2.044 119 K HA -0.137 4.183 4.320 0.000 0.000 0.210 119 K C 2.432 179.048 176.600 0.027 0.000 1.049 119 K CA 1.883 58.197 56.287 0.045 0.000 0.927 119 K CB -0.430 32.103 32.500 0.054 0.000 0.713 119 K HN 0.819 nan 8.250 nan 0.000 0.443 120 S N -0.382 115.331 115.700 0.022 0.000 2.593 120 S HA 0.132 4.603 4.470 0.000 0.000 0.217 120 S C 1.026 175.633 174.600 0.012 0.000 0.966 120 S CA 0.154 58.361 58.200 0.013 0.000 0.914 120 S CB 0.317 63.523 63.200 0.009 0.000 0.776 120 S HN 0.088 nan 8.310 nan 0.000 0.523 121 M N 2.025 121.632 119.600 0.013 0.000 3.181 121 M HA 0.280 4.760 4.480 0.000 0.000 0.422 121 M C 0.658 176.960 176.300 0.004 0.000 1.481 121 M CA 0.094 55.400 55.300 0.010 0.000 0.783 121 M CB 0.343 32.951 32.600 0.013 0.000 1.437 121 M HN 0.481 nan 8.290 nan 0.000 0.505 122 S N -1.471 114.225 115.700 -0.007 0.000 2.506 122 S HA 0.102 4.573 4.470 0.000 0.000 0.219 122 S C 0.945 175.505 174.600 -0.066 0.000 1.031 122 S CA 0.002 58.180 58.200 -0.036 0.000 0.911 122 S CB 0.036 63.209 63.200 -0.044 0.000 0.812 122 S HN 0.481 nan 8.310 nan 0.000 0.497 123 S N 1.760 117.437 115.700 -0.038 0.000 2.560 123 S HA 0.504 4.974 4.470 0.000 0.000 0.284 123 S C -0.317 174.237 174.600 -0.077 0.000 1.327 123 S CA -0.445 57.724 58.200 -0.052 0.000 1.055 123 S CB -0.072 63.143 63.200 0.025 0.000 0.868 123 S HN 0.441 nan 8.310 nan 0.000 0.506 124 M N 3.188 122.713 119.600 -0.126 0.000 2.326 124 M HA 0.536 5.016 4.480 0.000 0.000 0.306 124 M C -1.150 175.036 176.300 -0.190 0.000 1.054 124 M CA -0.769 54.451 55.300 -0.132 0.000 0.922 124 M CB 2.243 34.763 32.600 -0.132 0.000 1.632 124 M HN 0.621 nan 8.290 nan 0.000 0.436 125 V N 3.069 122.865 119.914 -0.197 0.000 2.638 125 V HA 0.685 4.805 4.120 0.000 0.000 0.306 125 V C -0.235 175.722 176.094 -0.229 0.000 1.052 125 V CA -0.295 61.825 62.300 -0.300 0.000 0.885 125 V CB 2.339 33.900 31.823 -0.437 0.000 0.999 125 V HN 1.013 nan 8.190 nan 0.000 0.424 126 S N 4.437 119.994 115.700 -0.238 0.000 2.686 126 S HA 0.427 4.897 4.470 0.000 0.000 0.270 126 S C 0.027 174.541 174.600 -0.143 0.000 1.194 126 S CA -0.431 57.670 58.200 -0.164 0.000 0.990 126 S CB 1.206 64.316 63.200 -0.150 0.000 1.029 126 S HN 0.843 nan 8.310 nan 0.000 0.560 127 D N -0.063 120.282 120.400 -0.092 0.000 2.384 127 D HA 0.304 4.944 4.640 0.000 0.000 0.244 127 D C -0.344 175.920 176.300 -0.060 0.000 1.251 127 D CA 0.115 54.073 54.000 -0.071 0.000 0.961 127 D CB 0.889 41.663 40.800 -0.043 0.000 1.116 127 D HN 0.595 nan 8.370 nan 0.000 0.484 128 T N 0.711 115.239 114.554 -0.044 0.000 2.882 128 T HA 0.406 4.756 4.350 0.000 0.000 0.287 128 T C -0.143 174.591 174.700 0.056 0.000 0.992 128 T CA -0.457 61.636 62.100 -0.012 0.000 1.076 128 T CB 1.096 69.952 68.868 -0.020 0.000 0.961 128 T HN 0.242 nan 8.240 nan 0.000 0.490 129 S N 0.821 116.584 115.700 0.104 0.000 2.566 129 S HA 0.522 4.992 4.470 0.000 0.000 0.298 129 S C -0.015 174.733 174.600 0.247 0.000 1.083 129 S CA -0.819 57.519 58.200 0.230 0.000 0.978 129 S CB 0.994 64.387 63.200 0.322 0.000 1.073 129 S HN 0.933 nan 8.310 nan 0.000 0.491 130 C N 2.228 121.732 119.300 0.341 0.000 2.480 130 C HA 0.850 5.310 4.460 0.000 0.000 0.358 130 C C 0.549 175.781 174.990 0.403 0.000 1.309 130 C CA 0.140 59.328 59.018 0.283 0.000 2.465 130 C CB 0.771 28.684 27.740 0.288 0.000 2.379 130 C HN 0.931 nan 8.230 nan 0.000 0.642 131 T N 1.800 116.467 114.554 0.188 0.000 2.900 131 T HA 0.776 5.126 4.350 0.000 0.000 0.303 131 T C -1.636 173.107 174.700 0.072 0.000 1.142 131 T CA -0.270 62.045 62.100 0.357 0.000 1.007 131 T CB 0.721 69.918 68.868 0.549 0.000 1.156 131 T HN 0.566 nan 8.240 nan 0.000 0.490 132 F N 3.231 123.353 119.950 0.285 0.000 2.613 132 F HA 0.585 5.112 4.527 0.000 0.000 0.310 132 F C -2.235 173.181 175.800 -0.641 0.000 1.085 132 F CA -1.982 55.957 58.000 -0.101 0.000 0.945 132 F CB 1.992 40.996 39.000 0.007 0.000 1.298 132 F HN 0.306 nan 8.300 nan 0.000 0.455 133 P HA 0.110 nan 4.420 nan 0.000 0.274 133 P C -0.789 176.218 177.300 -0.488 0.000 1.237 133 P CA -0.239 61.943 63.100 -1.530 0.000 0.793 133 P CB 1.660 32.535 31.700 -1.375 0.000 0.977 134 S N 1.065 116.619 115.700 -0.242 0.000 2.456 134 S HA 0.462 4.933 4.470 0.000 0.000 0.316 134 S C 0.740 175.386 174.600 0.076 0.000 1.089 134 S CA 0.429 58.682 58.200 0.089 0.000 1.101 134 S CB -0.439 63.014 63.200 0.423 0.000 0.995 134 S HN 0.667 nan 8.310 nan 0.000 0.468 135 S N 4.540 120.261 115.700 0.035 0.000 4.150 135 S HA -0.318 4.152 4.470 0.000 0.000 0.541 135 S C 0.793 175.397 174.600 0.007 0.000 1.860 135 S CA 1.572 59.782 58.200 0.017 0.000 4.226 135 S CB -1.946 61.270 63.200 0.027 0.000 0.445 135 S HN 0.770 nan 8.310 nan 0.000 0.470 136 D N 3.216 123.642 120.400 0.043 0.000 2.311 136 D HA 0.271 4.911 4.640 0.000 0.000 0.212 136 D C 1.701 178.035 176.300 0.056 0.000 0.972 136 D CA 1.775 55.802 54.000 0.045 0.000 0.887 136 D CB -1.162 39.672 40.800 0.057 0.000 0.915 136 D HN 1.494 nan 8.370 nan 0.000 0.497 137 G N 0.081 108.907 108.800 0.043 0.000 2.143 137 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 137 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 137 G C 1.026 176.089 174.900 0.270 0.000 0.981 137 G CA 0.279 45.428 45.100 0.081 0.000 0.665 137 G HN 0.260 nan 8.290 nan 0.000 0.528 138 I N -0.432 120.217 120.570 0.131 0.000 2.202 138 I HA 0.189 4.359 4.170 0.000 0.000 0.242 138 I C 1.333 177.427 176.117 -0.039 0.000 1.091 138 I CA 0.830 62.118 61.300 -0.019 0.000 1.368 138 I CB -0.833 37.075 38.000 -0.154 0.000 1.058 138 I HN 0.144 nan 8.210 nan 0.000 0.410 139 F N -1.159 118.891 119.950 0.166 0.000 2.425 139 F HA 0.333 4.861 4.527 0.000 0.000 0.331 139 F C -0.253 175.618 175.800 0.117 0.000 1.085 139 F CA -0.586 57.487 58.000 0.123 0.000 1.028 139 F CB 0.961 40.000 39.000 0.065 0.000 1.177 139 F HN -0.136 nan 8.300 nan 0.000 0.487 140 W N 1.875 123.012 121.300 -0.271 0.000 2.864 140 W HA 0.587 5.247 4.660 0.000 0.000 0.343 140 W C -0.874 175.331 176.519 -0.524 0.000 1.109 140 W CA -1.077 55.957 57.345 -0.518 0.000 1.192 140 W CB 1.512 30.327 29.460 -1.075 0.000 1.426 140 W HN 0.228 nan 8.180 nan 0.000 0.529 141 K N 2.697 122.967 120.400 -0.216 0.000 2.110 141 K HA 0.445 4.765 4.320 0.000 0.000 0.263 141 K C -0.305 176.032 176.600 -0.439 0.000 0.975 141 K CA -0.718 55.201 56.287 -0.613 0.000 0.895 141 K CB 1.504 33.531 32.500 -0.788 0.000 1.060 141 K HN 0.583 nan 8.250 nan 0.000 0.448 142 H N -0.669 117.938 119.070 -0.773 0.000 3.008 142 H HA 0.271 4.828 4.556 0.000 0.000 0.354 142 H C -1.233 173.621 175.328 -0.791 0.000 1.252 142 H CA -0.894 54.851 56.048 -0.505 0.000 1.117 142 H CB 1.158 30.943 29.762 0.038 0.000 1.857 142 H HN 0.684 nan 8.280 nan 0.000 0.547 143 W N 2.415 123.852 121.300 0.230 0.000 1.903 143 W HA 0.374 5.034 4.660 0.000 0.000 0.349 143 W C -0.715 175.902 176.519 0.163 0.000 0.814 143 W CA -0.414 56.991 57.345 0.099 0.000 2.728 143 W CB 0.437 29.940 29.460 0.072 0.000 1.621 143 W HN 0.308 nan 8.180 nan 0.000 0.644 144 I N 1.205 122.039 120.570 0.440 0.000 2.359 144 I HA 0.128 4.298 4.170 0.000 0.000 0.294 144 I C 0.782 176.996 176.117 0.162 0.000 0.987 144 I CA -0.584 60.871 61.300 0.259 0.000 1.225 144 I CB 1.272 39.358 38.000 0.143 0.000 1.366 144 I HN -0.194 nan 8.210 nan 0.000 0.466 145 Q N 4.742 124.593 119.800 0.085 0.000 2.247 145 Q HA 0.142 4.482 4.340 0.000 0.000 0.288 145 Q C -0.720 175.283 176.000 0.005 0.000 1.079 145 Q CA 0.498 56.327 55.803 0.044 0.000 0.932 145 Q CB 0.437 29.193 28.738 0.030 0.000 1.133 145 Q HN 0.562 nan 8.270 nan 0.000 0.377 146 T N 3.403 117.951 114.554 -0.011 0.000 2.881 146 T HA 0.327 4.677 4.350 0.000 0.000 0.290 146 T C -0.455 174.240 174.700 -0.008 0.000 1.000 146 T CA -0.914 61.143 62.100 -0.072 0.000 0.978 146 T CB 1.356 70.073 68.868 -0.252 0.000 0.997 146 T HN 0.331 nan 8.240 nan 0.000 0.443 147 K N 1.596 122.002 120.400 0.011 0.000 2.102 147 K HA 0.353 4.674 4.320 0.000 0.000 0.244 147 K C -0.182 176.478 176.600 0.100 0.000 1.021 147 K CA -0.979 55.338 56.287 0.051 0.000 0.913 147 K CB 0.533 33.063 32.500 0.051 0.000 1.062 147 K HN 0.502 nan 8.250 nan 0.000 0.485 148 D N 0.001 120.464 120.400 0.105 0.000 2.414 148 D HA 0.125 4.765 4.640 0.000 0.000 0.242 148 D C 1.117 177.522 176.300 0.176 0.000 1.129 148 D CA 1.043 55.126 54.000 0.138 0.000 0.885 148 D CB 1.166 42.026 40.800 0.100 0.000 1.198 148 D HN 0.784 nan 8.370 nan 0.000 0.437 149 G N 1.744 110.680 108.800 0.227 0.000 2.194 149 G HA2 -0.299 3.661 3.960 0.000 0.000 0.236 149 G HA3 -0.299 3.661 3.960 0.000 0.000 0.236 149 G C 0.726 175.876 174.900 0.416 0.000 0.987 149 G CA -0.097 45.171 45.100 0.281 0.000 0.635 149 G HN 0.529 nan 8.290 nan 0.000 0.520 150 Q N -0.349 119.672 119.800 0.369 0.000 2.320 150 Q HA 0.271 4.612 4.340 0.000 0.000 0.201 150 Q C 1.030 177.285 176.000 0.424 0.000 0.910 150 Q CA 0.057 56.073 55.803 0.356 0.000 0.946 150 Q CB 0.530 29.327 28.738 0.098 0.000 1.062 150 Q HN 0.589 nan 8.270 nan 0.000 0.503 151 C N 0.595 120.185 119.300 0.484 0.000 2.665 151 C HA 0.200 4.660 4.460 0.000 0.000 0.416 151 C C 1.786 176.988 174.990 0.352 0.000 1.305 151 C CA 1.293 60.575 59.018 0.440 0.000 1.903 151 C CB -0.113 27.848 27.740 0.369 0.000 2.704 151 C HN 0.896 nan 8.230 nan 0.000 0.629 152 G N 2.430 111.398 108.800 0.280 0.000 2.234 152 G HA2 -0.207 3.753 3.960 0.000 0.000 0.235 152 G HA3 -0.207 3.753 3.960 0.000 0.000 0.235 152 G C 0.232 175.238 174.900 0.177 0.000 0.997 152 G CA 0.200 45.428 45.100 0.213 0.000 0.623 152 G HN 0.791 nan 8.290 nan 0.000 0.514 153 S N 3.724 119.511 115.700 0.145 0.000 2.549 153 S HA 0.478 4.948 4.470 0.000 0.000 0.283 153 S C -1.821 172.765 174.600 -0.023 0.000 1.320 153 S CA -0.237 57.951 58.200 -0.020 0.000 1.058 153 S CB 1.490 64.613 63.200 -0.128 0.000 0.882 153 S HN 0.467 nan 8.310 nan 0.000 0.498 154 P HA 0.208 nan 4.420 nan 0.000 0.279 154 P C -1.054 176.120 177.300 -0.209 0.000 1.239 154 P CA -0.503 62.536 63.100 -0.103 0.000 0.789 154 P CB 0.484 32.132 31.700 -0.087 0.000 0.933 155 L N 3.924 124.959 121.223 -0.313 0.000 2.275 155 L HA 0.376 4.716 4.340 0.000 0.000 0.288 155 L C 0.145 176.814 176.870 -0.336 0.000 1.046 155 L CA -0.558 54.004 54.840 -0.464 0.000 0.805 155 L CB 1.440 42.948 42.059 -0.919 0.000 1.193 155 L HN 0.167 nan 8.230 nan 0.000 0.426 156 V N 2.099 121.874 119.914 -0.233 0.000 2.540 156 V HA 0.348 4.468 4.120 0.000 0.000 0.302 156 V C 0.373 176.444 176.094 -0.039 0.000 1.035 156 V CA -0.798 61.447 62.300 -0.093 0.000 0.873 156 V CB 1.953 33.796 31.823 0.033 0.000 0.992 156 V HN 0.858 nan 8.190 nan 0.000 0.428 157 S N 2.436 118.137 115.700 0.001 0.000 2.531 157 S HA 0.101 4.571 4.470 0.000 0.000 0.279 157 S C 1.426 176.072 174.600 0.076 0.000 1.305 157 S CA 0.265 58.474 58.200 0.016 0.000 1.058 157 S CB 0.968 64.168 63.200 -0.000 0.000 0.899 157 S HN 1.086 nan 8.310 nan 0.000 0.493 158 T N 2.966 117.566 114.554 0.076 0.000 3.067 158 T HA 0.045 4.395 4.350 0.000 0.000 0.261 158 T C 1.692 176.435 174.700 0.071 0.000 1.110 158 T CA 0.373 62.542 62.100 0.115 0.000 1.113 158 T CB -0.135 68.804 68.868 0.119 0.000 0.917 158 T HN 0.675 nan 8.240 nan 0.000 0.499 159 R N 2.044 122.567 120.500 0.038 0.000 2.062 159 R HA -0.081 4.259 4.340 0.000 0.000 0.229 159 R C 1.300 177.593 176.300 -0.011 0.000 1.128 159 R CA 2.051 58.155 56.100 0.007 0.000 0.960 159 R CB -0.016 30.270 30.300 -0.024 0.000 0.855 159 R HN 0.593 nan 8.270 nan 0.000 0.432 160 D N -3.047 117.344 120.400 -0.015 0.000 2.520 160 D HA 0.153 4.793 4.640 0.000 0.000 0.223 160 D C 0.835 177.245 176.300 0.183 0.000 1.186 160 D CA 0.521 54.528 54.000 0.012 0.000 0.821 160 D CB 0.726 41.411 40.800 -0.191 0.000 1.072 160 D HN 0.355 nan 8.370 nan 0.000 0.518 161 G N -0.153 108.732 108.800 0.141 0.000 2.179 161 G HA2 -0.276 3.685 3.960 0.000 0.000 0.260 161 G HA3 -0.276 3.685 3.960 0.000 0.000 0.260 161 G C -0.169 174.841 174.900 0.183 0.000 0.977 161 G CA 0.044 45.210 45.100 0.111 0.000 0.641 161 G HN 0.251 nan 8.290 nan 0.000 0.533 162 F N 0.778 120.679 119.950 -0.082 0.000 2.418 162 F HA 0.548 5.075 4.527 0.000 0.000 0.341 162 F C 1.410 177.123 175.800 -0.145 0.000 1.120 162 F CA -1.364 56.568 58.000 -0.115 0.000 1.232 162 F CB 0.595 39.552 39.000 -0.073 0.000 1.175 162 F HN -0.008 nan 8.300 nan 0.000 0.569 163 I N 3.769 124.275 120.570 -0.107 0.000 2.471 163 I HA 0.053 4.223 4.170 0.000 0.000 0.286 163 I C 0.888 177.002 176.117 -0.005 0.000 1.079 163 I CA -0.117 61.096 61.300 -0.144 0.000 1.398 163 I CB 0.885 38.668 38.000 -0.362 0.000 1.403 163 I HN 0.555 nan 8.210 nan 0.000 0.530 164 V N 2.662 122.517 119.914 -0.098 0.000 3.643 164 V HA 0.633 4.753 4.120 0.000 0.000 0.280 164 V C 0.606 176.621 176.094 -0.130 0.000 1.351 164 V CA 0.493 62.725 62.300 -0.114 0.000 1.073 164 V CB -0.171 31.538 31.823 -0.191 0.000 0.863 164 V HN 0.890 nan 8.190 nan 0.000 0.436 165 G N 0.663 109.352 108.800 -0.185 0.000 2.342 165 G HA2 0.547 4.507 3.960 0.000 0.000 0.297 165 G HA3 0.547 4.507 3.960 0.000 0.000 0.297 165 G C -1.687 173.177 174.900 -0.060 0.000 1.313 165 G CA -0.294 44.783 45.100 -0.038 0.000 0.830 165 G HN 0.866 nan 8.290 nan 0.000 0.506 166 I N -2.332 118.304 120.570 0.110 0.000 2.647 166 I HA 0.707 4.877 4.170 0.000 0.000 0.295 166 I C -0.264 176.019 176.117 0.277 0.000 1.078 166 I CA -1.238 60.138 61.300 0.126 0.000 1.048 166 I CB 2.217 40.288 38.000 0.118 0.000 1.239 166 I HN 0.644 nan 8.210 nan 0.000 0.421 167 H N 3.671 122.844 119.070 0.173 0.000 2.928 167 H HA 0.291 4.848 4.556 0.001 0.000 0.338 167 H C -0.049 175.486 175.328 0.345 0.000 1.047 167 H CA 0.759 56.983 56.048 0.293 0.000 1.435 167 H CB 1.268 31.162 29.762 0.219 0.000 1.428 167 H HN 0.733 nan 8.280 nan 0.000 0.590 168 S N 2.125 117.686 115.700 -0.232 0.000 2.882 168 S HA 0.549 5.019 4.470 0.000 0.000 0.258 168 S C -0.394 174.135 174.600 -0.119 0.000 1.081 168 S CA 0.236 58.462 58.200 0.044 0.000 0.886 168 S CB 0.674 64.124 63.200 0.417 0.000 0.855 168 S HN 0.912 nan 8.310 nan 0.000 0.467 169 A N 0.555 123.188 122.820 -0.311 0.000 2.511 169 A HA 0.826 5.146 4.320 0.000 0.000 0.293 169 A C -1.087 176.476 177.584 -0.033 0.000 1.098 169 A CA -0.378 51.556 52.037 -0.172 0.000 0.643 169 A CB 1.086 19.933 19.000 -0.256 0.000 1.302 169 A HN 0.139 nan 8.150 nan 0.000 0.446 170 S N -0.754 114.952 115.700 0.010 0.000 2.607 170 S HA 0.610 5.080 4.470 0.000 0.000 0.273 170 S C -1.062 173.578 174.600 0.066 0.000 1.148 170 S CA -0.350 57.916 58.200 0.109 0.000 0.833 170 S CB 1.029 64.292 63.200 0.106 0.000 1.130 170 S HN 1.398 nan 8.310 nan 0.000 0.470 171 N N 0.944 119.727 118.700 0.137 0.000 2.379 171 N HA 0.206 4.946 4.740 0.000 0.000 0.260 171 N C 0.781 176.370 175.510 0.132 0.000 1.254 171 N CA -0.559 52.572 53.050 0.134 0.000 0.958 171 N CB -0.411 38.187 38.487 0.186 0.000 1.208 171 N HN 0.528 nan 8.380 nan 0.000 0.532 172 F N 0.225 120.179 119.950 0.006 0.000 2.091 172 F HA -0.211 4.316 4.527 0.000 0.000 0.299 172 F C 2.198 178.003 175.800 0.008 0.000 1.103 172 F CA 2.505 60.498 58.000 -0.012 0.000 1.228 172 F CB -0.641 38.336 39.000 -0.038 0.000 0.984 172 F HN 0.692 nan 8.300 nan 0.000 0.477 173 T N -3.020 111.605 114.554 0.118 0.000 3.148 173 T HA 0.059 4.409 4.350 0.000 0.000 0.253 173 T C 0.591 175.299 174.700 0.013 0.000 1.134 173 T CA 0.557 62.683 62.100 0.043 0.000 1.051 173 T CB -0.934 68.001 68.868 0.112 0.000 0.959 173 T HN 0.454 nan 8.240 nan 0.000 0.525 174 N N 0.866 119.578 118.700 0.020 0.000 2.740 174 N HA -0.176 4.564 4.740 0.000 0.000 0.248 174 N C 0.819 176.367 175.510 0.062 0.000 1.062 174 N CA 1.019 54.087 53.050 0.031 0.000 0.704 174 N CB -1.699 36.790 38.487 0.002 0.000 0.968 174 N HN 0.772 nan 8.380 nan 0.000 0.547 175 T N -5.468 109.143 114.554 0.095 0.000 3.014 175 T HA 0.141 4.491 4.350 0.000 0.000 0.250 175 T C 0.394 175.214 174.700 0.200 0.000 1.060 175 T CA 0.092 62.274 62.100 0.137 0.000 1.040 175 T CB 0.478 69.421 68.868 0.126 0.000 0.971 175 T HN 0.108 nan 8.240 nan 0.000 0.497 176 N N 1.936 120.705 118.700 0.116 0.000 2.346 176 N HA 0.448 5.188 4.740 0.000 0.000 0.289 176 N C -1.586 173.764 175.510 -0.268 0.000 1.027 176 N CA -0.448 52.567 53.050 -0.058 0.000 0.864 176 N CB 1.909 40.408 38.487 0.021 0.000 1.370 176 N HN 0.395 nan 8.380 nan 0.000 0.481 177 N N 0.768 119.069 118.700 -0.665 0.000 2.430 177 N HA 0.484 5.225 4.740 0.000 0.000 0.298 177 N C -1.300 173.742 175.510 -0.781 0.000 1.130 177 N CA -0.436 52.284 53.050 -0.551 0.000 0.894 177 N CB 1.417 39.452 38.487 -0.754 0.000 1.209 177 N HN 0.353 nan 8.380 nan 0.000 0.503 178 Y N 0.796 120.967 120.300 -0.214 0.000 2.442 178 Y HA 0.416 4.966 4.550 0.000 0.000 0.344 178 Y C -0.710 175.321 175.900 0.218 0.000 0.976 178 Y CA -1.036 57.003 58.100 -0.101 0.000 1.040 178 Y CB 1.044 39.272 38.460 -0.386 0.000 1.228 178 Y HN 0.399 nan 8.280 nan 0.000 0.451 179 F N -1.483 118.729 119.950 0.436 0.000 2.538 179 F HA 0.799 5.326 4.527 0.000 0.000 0.325 179 F C -0.307 175.733 175.800 0.401 0.000 1.066 179 F CA -1.219 57.008 58.000 0.380 0.000 0.946 179 F CB 1.000 40.172 39.000 0.286 0.000 1.199 179 F HN 0.261 nan 8.300 nan 0.000 0.473 180 T N 2.172 117.011 114.554 0.475 0.000 2.761 180 T HA 0.315 4.665 4.350 0.000 0.000 0.296 180 T C 0.066 174.881 174.700 0.192 0.000 0.934 180 T CA -0.495 61.697 62.100 0.153 0.000 1.091 180 T CB 0.206 69.082 68.868 0.014 0.000 0.896 180 T HN 0.828 nan 8.240 nan 0.000 0.515 181 S N 2.876 118.593 115.700 0.029 0.000 2.572 181 S HA 0.305 4.776 4.470 0.000 0.000 0.279 181 S C 0.449 174.955 174.600 -0.157 0.000 1.341 181 S CA -0.996 57.189 58.200 -0.026 0.000 1.043 181 S CB 0.453 63.508 63.200 -0.241 0.000 0.887 181 S HN 0.442 nan 8.310 nan 0.000 0.516 182 V N 4.985 124.780 119.914 -0.199 0.000 2.655 182 V HA 0.256 4.376 4.120 0.000 0.000 0.300 182 V C -1.343 174.570 176.094 -0.302 0.000 1.044 182 V CA -1.179 60.879 62.300 -0.403 0.000 1.095 182 V CB 0.418 32.075 31.823 -0.277 0.000 0.952 182 V HN 0.866 nan 8.190 nan 0.000 0.485 183 P HA 0.246 nan 4.420 nan 0.000 0.280 183 P C -0.823 176.449 177.300 -0.046 0.000 1.272 183 P CA -0.920 62.090 63.100 -0.151 0.000 0.819 183 P CB 1.050 32.668 31.700 -0.137 0.000 1.122 184 K N 0.759 121.150 120.400 -0.015 0.000 2.469 184 K HA -0.051 4.269 4.320 0.000 0.000 0.274 184 K C 0.443 177.064 176.600 0.035 0.000 0.983 184 K CA 0.589 56.885 56.287 0.016 0.000 0.974 184 K CB -0.767 31.739 32.500 0.010 0.000 0.913 184 K HN 0.477 nan 8.250 nan 0.000 0.493 185 N N 1.322 120.048 118.700 0.044 0.000 2.741 185 N HA -0.255 4.485 4.740 0.000 0.000 0.251 185 N C 0.062 175.589 175.510 0.028 0.000 1.112 185 N CA 0.537 53.603 53.050 0.026 0.000 0.750 185 N CB -1.129 37.352 38.487 -0.009 0.000 1.119 185 N HN 0.466 nan 8.380 nan 0.000 0.561 186 F N 0.988 120.865 119.950 -0.121 0.000 2.134 186 F HA -0.034 4.493 4.527 0.000 0.000 0.299 186 F C 2.253 177.915 175.800 -0.230 0.000 1.097 186 F CA 1.366 59.238 58.000 -0.213 0.000 1.264 186 F CB 0.017 38.867 39.000 -0.250 0.000 1.001 186 F HN 0.108 nan 8.300 nan 0.000 0.479 187 M N -0.217 119.332 119.600 -0.086 0.000 2.117 187 M HA -0.177 4.304 4.480 0.000 0.000 0.262 187 M C 2.211 178.407 176.300 -0.173 0.000 1.065 187 M CA 1.321 56.532 55.300 -0.148 0.000 1.114 187 M CB -1.371 31.244 32.600 0.025 0.000 1.361 187 M HN 0.112 nan 8.290 nan 0.000 0.408 188 E N 0.588 120.720 120.200 -0.113 0.000 2.085 188 E HA -0.189 4.161 4.350 0.000 0.000 0.194 188 E C 2.089 178.577 176.600 -0.187 0.000 0.994 188 E CA 1.077 57.415 56.400 -0.104 0.000 0.801 188 E CB -0.485 29.174 29.700 -0.069 0.000 0.743 188 E HN 0.384 nan 8.360 nan 0.000 0.453 189 L N 0.708 121.750 121.223 -0.302 0.000 2.042 189 L HA -0.160 4.181 4.340 0.000 0.000 0.210 189 L C 2.290 178.853 176.870 -0.513 0.000 1.076 189 L CA 1.525 56.098 54.840 -0.445 0.000 0.749 189 L CB -0.488 41.229 42.059 -0.571 0.000 0.893 189 L HN 0.118 nan 8.230 nan 0.000 0.432 190 L N -1.084 119.779 121.223 -0.599 0.000 2.376 190 L HA -0.066 4.274 4.340 0.000 0.000 0.219 190 L C 1.870 178.752 176.870 0.021 0.000 1.133 190 L CA 1.292 55.868 54.840 -0.440 0.000 0.816 190 L CB -0.766 40.855 42.059 -0.728 0.000 0.933 190 L HN 0.533 nan 8.230 nan 0.000 0.449 191 T N -5.526 109.019 114.554 -0.016 0.000 3.044 191 T HA 0.110 4.460 4.350 0.000 0.000 0.260 191 T C 0.549 175.286 174.700 0.062 0.000 1.019 191 T CA -0.323 61.837 62.100 0.100 0.000 0.921 191 T CB -0.007 68.920 68.868 0.099 0.000 1.053 191 T HN -0.004 nan 8.240 nan 0.000 0.533 192 N N 1.484 120.186 118.700 0.004 0.000 2.573 192 N HA 0.292 5.032 4.740 0.000 0.000 0.262 192 N C 0.752 176.266 175.510 0.006 0.000 1.029 192 N CA -0.431 52.620 53.050 0.002 0.000 0.882 192 N CB 1.639 40.106 38.487 -0.034 0.000 1.204 192 N HN 0.239 nan 8.380 nan 0.000 0.519 193 Q N 0.926 120.769 119.800 0.073 0.000 2.297 193 Q HA -0.146 4.195 4.340 0.000 0.000 0.208 193 Q C 0.306 176.347 176.000 0.069 0.000 0.981 193 Q CA 1.290 57.167 55.803 0.124 0.000 0.876 193 Q CB 0.287 29.121 28.738 0.161 0.000 0.921 193 Q HN 0.539 nan 8.270 nan 0.000 0.446 194 E N 0.585 120.801 120.200 0.027 0.000 2.204 194 E HA -0.098 4.252 4.350 0.000 0.000 0.194 194 E C 1.503 178.083 176.600 -0.034 0.000 0.989 194 E CA 1.090 57.494 56.400 0.007 0.000 0.824 194 E CB -0.126 29.576 29.700 0.002 0.000 0.756 194 E HN 0.386 nan 8.360 nan 0.000 0.477 195 A N 0.273 123.045 122.820 -0.079 0.000 2.218 195 A HA 0.031 4.351 4.320 0.000 0.000 0.209 195 A C 0.735 178.185 177.584 -0.223 0.000 1.168 195 A CA 0.047 52.002 52.037 -0.136 0.000 0.804 195 A CB -0.055 18.847 19.000 -0.164 0.000 0.834 195 A HN 0.142 nan 8.150 nan 0.000 0.482 196 Q N -0.402 119.244 119.800 -0.256 0.000 2.299 196 Q HA 0.420 4.760 4.340 0.000 0.000 0.246 196 Q C -0.355 175.477 176.000 -0.281 0.000 0.935 196 Q CA -0.042 55.476 55.803 -0.475 0.000 0.887 196 Q CB 0.797 29.270 28.738 -0.442 0.000 1.223 196 Q HN 0.454 nan 8.270 nan 0.000 0.439 197 Q N 2.206 121.840 119.800 -0.276 0.000 3.255 197 Q HA 0.184 4.524 4.340 0.000 0.000 0.231 197 Q C -1.852 173.944 176.000 -0.341 0.000 0.935 197 Q CA -0.288 55.380 55.803 -0.225 0.000 0.714 197 Q CB 0.654 29.267 28.738 -0.208 0.000 1.345 197 Q HN 0.570 nan 8.270 nan 0.000 0.463 198 W N 3.321 124.632 121.300 0.017 0.000 2.287 198 W HA 0.425 5.085 4.660 0.001 0.000 0.313 198 W C 0.405 176.899 176.519 -0.042 0.000 1.267 198 W CA -0.392 56.946 57.345 -0.012 0.000 1.201 198 W CB 0.939 30.410 29.460 0.018 0.000 1.196 198 W HN 0.332 nan 8.180 nan 0.000 0.536 199 V N 0.445 120.462 119.914 0.173 0.000 3.158 199 V HA 0.895 5.015 4.120 0.000 0.000 0.311 199 V C -0.329 175.833 176.094 0.115 0.000 1.181 199 V CA -1.147 61.213 62.300 0.100 0.000 1.054 199 V CB 1.646 33.479 31.823 0.017 0.000 1.085 199 V HN 0.516 nan 8.190 nan 0.000 0.446 200 S N -0.925 114.827 115.700 0.087 0.000 2.564 200 S HA 0.809 5.279 4.470 0.000 0.000 0.274 200 S C 0.614 175.253 174.600 0.065 0.000 1.124 200 S CA 0.221 58.459 58.200 0.063 0.000 0.869 200 S CB 1.163 64.397 63.200 0.057 0.000 1.105 200 S HN 2.881 nan 8.310 nan 0.000 0.472 201 G N 0.241 109.065 108.800 0.040 0.000 2.179 201 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 201 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 201 G C -0.021 174.914 174.900 0.059 0.000 0.977 201 G CA 0.146 45.274 45.100 0.046 0.000 0.641 201 G HN 1.168 nan 8.290 nan 0.000 0.533 202 W N 2.484 123.713 121.300 -0.119 0.000 2.181 202 W HA 0.582 5.242 4.660 -0.000 0.000 0.335 202 W C 0.847 177.335 176.519 -0.052 0.000 1.310 202 W CA 0.560 57.850 57.345 -0.092 0.000 1.226 202 W CB 0.394 29.779 29.460 -0.125 0.000 1.155 202 W HN 0.619 nan 8.180 nan 0.000 0.565 203 R N 4.479 124.383 120.500 -0.993 0.000 2.752 203 R HA 0.552 4.892 4.340 0.000 0.000 0.271 203 R C -1.637 173.862 176.300 -1.334 0.000 1.026 203 R CA -1.202 54.360 56.100 -0.897 0.000 0.901 203 R CB 0.598 30.713 30.300 -0.309 0.000 1.243 203 R HN 0.327 nan 8.270 nan 0.000 0.463 204 L N 0.488 121.268 121.223 -0.739 0.000 2.439 204 L HA 0.349 4.689 4.340 0.000 0.000 0.261 204 L C 0.965 177.672 176.870 -0.273 0.000 1.153 204 L CA 0.775 55.368 54.840 -0.411 0.000 0.808 204 L CB 0.795 42.786 42.059 -0.113 0.000 1.126 204 L HN 1.097 nan 8.230 nan 0.000 0.460 205 N N -0.040 118.552 118.700 -0.180 0.000 2.240 205 N HA 0.577 5.317 4.740 0.000 0.000 0.240 205 N C -0.003 175.446 175.510 -0.101 0.000 1.277 205 N CA 0.445 53.415 53.050 -0.134 0.000 0.873 205 N CB 0.984 39.401 38.487 -0.118 0.000 1.222 205 N HN 0.790 nan 8.380 nan 0.000 0.507 206 A N -0.498 122.256 122.820 -0.109 0.000 2.524 206 A HA 0.657 4.977 4.320 0.000 0.000 0.289 206 A C -0.879 176.635 177.584 -0.117 0.000 1.248 206 A CA -0.060 51.912 52.037 -0.107 0.000 0.712 206 A CB 0.518 19.444 19.000 -0.123 0.000 1.312 206 A HN 0.145 nan 8.150 nan 0.000 0.441 207 D N 0.226 120.559 120.400 -0.111 0.000 2.360 207 D HA 0.270 4.910 4.640 0.000 0.000 0.210 207 D C 0.367 176.566 176.300 -0.168 0.000 1.047 207 D CA 1.084 55.030 54.000 -0.089 0.000 0.854 207 D CB 0.357 41.147 40.800 -0.017 0.000 0.936 207 D HN 0.623 nan 8.370 nan 0.000 0.514 208 S N -0.582 114.940 115.700 -0.297 0.000 2.565 208 S HA 0.671 5.141 4.470 0.000 0.000 0.269 208 S C -0.914 173.387 174.600 -0.498 0.000 1.153 208 S CA -0.985 56.894 58.200 -0.535 0.000 0.835 208 S CB 1.610 64.233 63.200 -0.962 0.000 1.122 208 S HN 0.129 nan 8.310 nan 0.000 0.462 209 V N -1.030 118.510 119.914 -0.624 0.000 3.130 209 V HA 0.812 4.932 4.120 0.000 0.000 0.310 209 V C -1.407 174.340 176.094 -0.578 0.000 1.158 209 V CA -1.038 60.853 62.300 -0.682 0.000 1.029 209 V CB 1.868 32.905 31.823 -1.311 0.000 1.057 209 V HN 0.951 nan 8.190 nan 0.000 0.436 210 L N 2.863 123.837 121.223 -0.415 0.000 2.366 210 L HA 0.615 4.955 4.340 0.000 0.000 0.266 210 L C -1.835 175.091 176.870 0.094 0.000 1.010 210 L CA -0.106 54.652 54.840 -0.137 0.000 0.879 210 L CB 0.811 42.835 42.059 -0.059 0.000 1.228 210 L HN 0.842 nan 8.230 nan 0.000 0.439 211 W N 2.810 124.185 121.300 0.124 0.000 2.702 211 W HA 0.505 5.165 4.660 -0.000 0.000 0.331 211 W C 1.140 177.779 176.519 0.199 0.000 1.049 211 W CA -0.767 56.648 57.345 0.117 0.000 1.230 211 W CB 1.686 31.197 29.460 0.085 0.000 1.408 211 W HN 0.728 nan 8.180 nan 0.000 0.492 212 G N 1.249 110.223 108.800 0.291 0.000 2.296 212 G HA2 0.005 3.965 3.960 0.000 0.000 0.282 212 G HA3 0.005 3.965 3.960 0.000 0.000 0.282 212 G C 1.028 176.105 174.900 0.295 0.000 1.014 212 G CA 1.264 46.512 45.100 0.247 0.000 0.812 212 G HN 1.885 nan 8.290 nan 0.000 0.508 213 G N -2.024 106.890 108.800 0.190 0.000 2.141 213 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 213 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 213 G C 0.054 174.892 174.900 -0.104 0.000 0.982 213 G CA 0.722 45.840 45.100 0.030 0.000 0.662 213 G HN 1.274 nan 8.290 nan 0.000 0.527 214 H N -0.434 118.689 119.070 0.089 0.000 2.690 214 H HA 0.445 5.001 4.556 0.000 0.000 0.368 214 H C -0.249 175.042 175.328 -0.062 0.000 1.150 214 H CA -0.641 55.390 56.048 -0.028 0.000 1.174 214 H CB 1.953 31.611 29.762 -0.172 0.000 1.684 214 H HN 0.209 nan 8.280 nan 0.000 0.538 215 K N 2.685 123.087 120.400 0.004 0.000 2.262 215 K HA 0.338 4.658 4.320 0.000 0.000 0.282 215 K C -1.169 175.311 176.600 -0.201 0.000 1.066 215 K CA -0.481 55.718 56.287 -0.146 0.000 0.901 215 K CB 0.429 32.867 32.500 -0.103 0.000 1.089 215 K HN 0.226 nan 8.250 nan 0.000 0.476 216 V N 6.112 125.802 119.914 -0.374 0.000 2.357 216 V HA 0.347 4.468 4.120 0.000 0.000 0.284 216 V C -0.637 175.165 176.094 -0.487 0.000 1.018 216 V CA -0.837 61.267 62.300 -0.326 0.000 0.841 216 V CB 0.391 32.055 31.823 -0.264 0.000 0.991 216 V HN 0.577 nan 8.190 nan 0.000 0.437 217 F N 4.495 124.351 119.950 -0.156 0.000 2.396 217 F HA 0.405 4.932 4.527 0.001 0.000 0.343 217 F C 1.477 177.193 175.800 -0.139 0.000 1.104 217 F CA -0.826 57.097 58.000 -0.128 0.000 1.161 217 F CB 1.099 40.057 39.000 -0.070 0.000 1.146 217 F HN 0.357 nan 8.300 nan 0.000 0.522 218 M N 0.564 120.158 119.600 -0.010 0.000 2.084 218 M HA -0.125 4.356 4.480 0.000 0.000 0.259 218 M C 0.305 176.613 176.300 0.012 0.000 1.072 218 M CA 1.727 56.999 55.300 -0.047 0.000 1.107 218 M CB -0.683 31.893 32.600 -0.041 0.000 1.299 218 M HN 0.431 nan 8.290 nan 0.000 0.413 219 D N 0.572 121.012 120.400 0.067 0.000 2.217 219 D HA 0.256 4.897 4.640 0.000 0.000 0.248 219 D C -0.330 176.020 176.300 0.083 0.000 1.008 219 D CA -0.369 53.669 54.000 0.063 0.000 0.914 219 D CB 2.017 42.848 40.800 0.051 0.000 1.182 219 D HN 0.044 nan 8.370 nan 0.000 0.451 220 K N 2.090 122.520 120.400 0.052 0.000 2.211 220 K HA 0.373 4.694 4.320 0.000 0.000 0.275 220 K C -2.097 174.559 176.600 0.093 0.000 1.024 220 K CA -1.066 55.258 56.287 0.060 0.000 0.887 220 K CB 0.890 33.378 32.500 -0.020 0.000 1.084 220 K HN 0.310 nan 8.250 nan 0.000 0.463 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.188 63.100 0.148 0.000 0.800 221 P CB 0.000 31.681 31.700 -0.031 0.000 0.726