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 3dcm_1_X DATA FIRST_RESID 1 DATA SEQUENCE MLEKVYVALI HYPIKGKDGS IISTAVTNLD VHDIARTART YNLKGYYIVT DATA SEQUENCE NLRAQQDMVS KMLKFWREGF GSRYNPSRAE SLKLVKLKSY LEDVLEDIES DATA SEQUENCE VEGERPLIFF TSAKKRENDI SFEEGRRIII ETEKPVLILL GTGWGLPDEI DATA SEQUENCE LEISDYVLEP IRAQSDFNHL SVRAAAAIII DRLIGENY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 0.181 121.378 121.223 -0.045 0.000 2.450 2 L HA -0.086 4.252 4.340 -0.002 0.000 0.224 2 L C 1.214 178.042 176.870 -0.070 0.000 1.149 2 L CA 0.932 55.735 54.840 -0.062 0.000 0.816 2 L CB -0.365 41.658 42.059 -0.060 0.000 0.932 2 L HN 0.577 nan 8.230 nan 0.000 0.449 3 E N 0.829 120.995 120.200 -0.057 0.000 2.368 3 E HA 0.049 4.398 4.350 -0.002 0.000 0.188 3 E C 0.361 176.903 176.600 -0.097 0.000 1.061 3 E CA 0.249 56.608 56.400 -0.068 0.000 0.933 3 E CB 0.393 30.072 29.700 -0.035 0.000 1.091 3 E HN 0.298 nan 8.360 nan 0.000 0.458 4 K N 0.463 120.795 120.400 -0.114 0.000 3.054 4 K HA 0.193 4.512 4.320 -0.002 0.000 0.203 4 K C -1.107 175.398 176.600 -0.157 0.000 1.126 4 K CA -0.024 56.192 56.287 -0.118 0.000 1.023 4 K CB 0.966 33.468 32.500 0.003 0.000 0.722 4 K HN -0.177 nan 8.250 nan 0.000 0.441 5 V N 1.932 121.679 119.914 -0.278 0.000 2.495 5 V HA 0.479 4.598 4.120 -0.002 0.000 0.298 5 V C -0.866 175.040 176.094 -0.314 0.000 1.031 5 V CA -0.706 61.475 62.300 -0.199 0.000 0.871 5 V CB 1.089 32.821 31.823 -0.152 0.000 0.988 5 V HN 0.158 nan 8.190 nan 0.000 0.432 6 Y N 2.618 122.948 120.300 0.050 0.000 2.562 6 Y HA 0.761 5.309 4.550 -0.003 0.000 0.343 6 Y C -0.023 175.943 175.900 0.110 0.000 1.025 6 Y CA -0.912 57.263 58.100 0.126 0.000 1.082 6 Y CB 2.208 40.807 38.460 0.232 0.000 1.264 6 Y HN 0.420 nan 8.280 nan 0.000 0.478 7 V N 1.550 121.666 119.914 0.336 0.000 2.735 7 V HA 0.933 5.052 4.120 -0.002 0.000 0.310 7 V C -1.369 174.972 176.094 0.411 0.000 1.061 7 V CA -0.632 61.815 62.300 0.244 0.000 0.913 7 V CB 1.564 33.416 31.823 0.047 0.000 1.005 7 V HN 0.889 nan 8.190 nan 0.000 0.428 8 A N 5.762 128.767 122.820 0.307 0.000 2.374 8 A HA 0.805 5.124 4.320 -0.002 0.000 0.305 8 A C -1.498 176.226 177.584 0.234 0.000 1.053 8 A CA -0.570 51.665 52.037 0.329 0.000 0.726 8 A CB 1.586 20.712 19.000 0.211 0.000 1.229 8 A HN 1.094 nan 8.150 nan 0.000 0.431 9 L N 4.186 125.586 121.223 0.294 0.000 2.257 9 L HA 0.499 4.838 4.340 -0.002 0.000 0.290 9 L C -0.803 176.066 176.870 -0.001 0.000 1.044 9 L CA -0.388 54.536 54.840 0.140 0.000 0.810 9 L CB 0.584 42.808 42.059 0.276 0.000 1.193 9 L HN 0.539 nan 8.230 nan 0.000 0.425 10 I N 5.593 126.086 120.570 -0.127 0.000 2.331 10 I HA 0.192 4.361 4.170 -0.002 0.000 0.292 10 I C 0.363 176.322 176.117 -0.263 0.000 0.998 10 I CA -0.107 61.139 61.300 -0.091 0.000 1.267 10 I CB 0.969 38.939 38.000 -0.049 0.000 1.386 10 I HN 0.703 nan 8.210 nan 0.000 0.476 11 H N 4.838 123.954 119.070 0.077 0.000 2.874 11 H HA 0.213 4.768 4.556 -0.002 0.000 0.264 11 H C -0.834 174.602 175.328 0.181 0.000 1.007 11 H CA 0.132 56.238 56.048 0.097 0.000 1.207 11 H CB 0.618 30.423 29.762 0.073 0.000 1.487 11 H HN 0.562 nan 8.280 nan 0.000 0.505 12 Y N 0.966 121.338 120.300 0.120 0.000 2.424 12 Y HA 0.331 4.880 4.550 -0.001 0.000 0.323 12 Y C -3.115 172.853 175.900 0.114 0.000 1.174 12 Y CA -2.651 55.513 58.100 0.107 0.000 1.060 12 Y CB 1.812 40.330 38.460 0.097 0.000 1.314 12 Y HN -0.140 nan 8.280 nan 0.000 0.439 13 P HA 0.361 nan 4.420 nan 0.000 0.280 13 P C -1.115 176.069 177.300 -0.194 0.000 1.244 13 P CA 0.053 62.704 63.100 -0.749 0.000 0.784 13 P CB 1.609 32.916 31.700 -0.655 0.000 0.913 14 I N 2.028 122.570 120.570 -0.047 0.000 2.730 14 I HA 0.295 4.463 4.170 -0.002 0.000 0.298 14 I C 0.513 176.689 176.117 0.098 0.000 1.089 14 I CA -1.298 60.031 61.300 0.047 0.000 1.041 14 I CB 2.319 40.374 38.000 0.091 0.000 1.235 14 I HN 0.286 nan 8.210 nan 0.000 0.423 15 K N 2.526 123.003 120.400 0.128 0.000 2.368 15 K HA 0.395 4.713 4.320 -0.002 0.000 0.282 15 K C 0.519 177.273 176.600 0.258 0.000 1.035 15 K CA -0.018 56.362 56.287 0.155 0.000 0.973 15 K CB 0.764 33.361 32.500 0.163 0.000 0.957 15 K HN 0.837 nan 8.250 nan 0.000 0.474 16 G N 1.352 110.219 108.800 0.112 0.000 2.557 16 G HA2 0.038 3.997 3.960 -0.002 0.000 0.292 16 G HA3 0.038 3.997 3.960 -0.002 0.000 0.292 16 G C 0.449 175.042 174.900 -0.512 0.000 1.237 16 G CA -0.459 44.623 45.100 -0.030 0.000 0.978 16 G HN 0.668 nan 8.290 nan 0.000 0.498 17 K N -0.654 118.980 120.400 -1.277 0.000 2.152 17 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 17 K C 1.628 177.831 176.600 -0.662 0.000 1.048 17 K CA 1.888 57.245 56.287 -1.551 0.000 0.933 17 K CB 0.119 31.844 32.500 -1.292 0.000 0.721 17 K HN 0.609 nan 8.250 nan 0.000 0.447 18 D N -1.548 118.606 120.400 -0.410 0.000 2.349 18 D HA 0.019 4.658 4.640 -0.002 0.000 0.214 18 D C 0.956 177.166 176.300 -0.150 0.000 1.063 18 D CA 0.640 54.507 54.000 -0.222 0.000 0.847 18 D CB -0.112 40.593 40.800 -0.158 0.000 0.933 18 D HN 0.216 nan 8.370 nan 0.000 0.513 19 G N 1.674 110.380 108.800 -0.158 0.000 2.337 19 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.290 19 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.290 19 G C 0.473 175.355 174.900 -0.029 0.000 1.003 19 G CA 0.906 45.971 45.100 -0.058 0.000 0.825 19 G HN 1.024 nan 8.290 nan 0.000 0.509 20 S N -1.245 114.434 115.700 -0.035 0.000 2.734 20 S HA -0.020 4.448 4.470 -0.002 0.000 0.330 20 S C 0.656 175.267 174.600 0.019 0.000 1.230 20 S CA 0.252 58.448 58.200 -0.008 0.000 1.009 20 S CB 0.468 63.662 63.200 -0.010 0.000 0.685 20 S HN 0.766 nan 8.310 nan 0.000 0.468 21 I N 4.075 124.669 120.570 0.039 0.000 2.371 21 I HA 0.395 4.563 4.170 -0.002 0.000 0.290 21 I C 0.644 176.834 176.117 0.120 0.000 1.028 21 I CA -0.512 60.824 61.300 0.061 0.000 1.345 21 I CB -0.004 38.017 38.000 0.034 0.000 1.407 21 I HN 0.823 nan 8.210 nan 0.000 0.501 22 I N 2.236 122.898 120.570 0.153 0.000 3.170 22 I HA 0.676 4.844 4.170 -0.002 0.000 0.312 22 I C -0.191 176.105 176.117 0.298 0.000 1.085 22 I CA -0.773 60.649 61.300 0.204 0.000 0.999 22 I CB 2.284 40.394 38.000 0.184 0.000 1.233 22 I HN 0.395 nan 8.210 nan 0.000 0.467 23 S N 1.540 117.408 115.700 0.279 0.000 2.640 23 S HA 0.518 4.987 4.470 -0.002 0.000 0.320 23 S C -0.295 174.426 174.600 0.201 0.000 1.097 23 S CA -0.414 57.961 58.200 0.291 0.000 1.092 23 S CB 0.484 63.790 63.200 0.176 0.000 0.988 23 S HN 0.892 nan 8.310 nan 0.000 0.470 24 T N 2.506 117.197 114.554 0.228 0.000 2.913 24 T HA 0.743 5.092 4.350 -0.002 0.000 0.287 24 T C 0.500 175.292 174.700 0.154 0.000 1.008 24 T CA -0.679 61.541 62.100 0.200 0.000 1.067 24 T CB 1.225 70.222 68.868 0.216 0.000 0.996 24 T HN 0.789 nan 8.240 nan 0.000 0.513 25 A N 2.151 125.030 122.820 0.098 0.000 2.445 25 A HA 0.507 4.826 4.320 -0.002 0.000 0.242 25 A C 0.372 177.959 177.584 0.006 0.000 1.075 25 A CA -0.709 51.343 52.037 0.024 0.000 0.777 25 A CB -0.078 18.939 19.000 0.028 0.000 1.013 25 A HN 0.876 nan 8.150 nan 0.000 0.493 26 V N 2.778 122.594 119.914 -0.164 0.000 2.455 26 V HA 0.278 4.397 4.120 -0.002 0.000 0.273 26 V C 1.158 177.242 176.094 -0.018 0.000 1.045 26 V CA 0.303 62.466 62.300 -0.228 0.000 0.976 26 V CB 0.747 32.344 31.823 -0.378 0.000 0.993 26 V HN 1.020 nan 8.190 nan 0.000 0.475 27 T N 2.237 116.837 114.554 0.077 0.000 2.814 27 T HA 0.090 4.439 4.350 -0.002 0.000 0.297 27 T C 1.163 175.911 174.700 0.079 0.000 0.956 27 T CA -0.152 61.990 62.100 0.070 0.000 1.123 27 T CB 0.422 69.332 68.868 0.070 0.000 0.902 27 T HN 0.689 nan 8.240 nan 0.000 0.528 28 N N 3.142 121.890 118.700 0.080 0.000 2.094 28 N HA -0.132 4.607 4.740 -0.002 0.000 0.191 28 N C 1.561 177.190 175.510 0.198 0.000 1.023 28 N CA 1.577 54.700 53.050 0.122 0.000 0.857 28 N CB -0.544 38.035 38.487 0.153 0.000 1.013 28 N HN 0.634 nan 8.380 nan 0.000 0.426 29 L N 0.733 122.058 121.223 0.170 0.000 2.127 29 L HA -0.127 4.212 4.340 -0.002 0.000 0.211 29 L C 1.571 178.533 176.870 0.154 0.000 1.089 29 L CA 1.488 56.431 54.840 0.171 0.000 0.757 29 L CB -0.695 41.413 42.059 0.080 0.000 0.899 29 L HN 0.216 nan 8.230 nan 0.000 0.434 30 D N -1.204 119.276 120.400 0.133 0.000 2.182 30 D HA -0.143 4.495 4.640 -0.002 0.000 0.201 30 D C 2.325 178.752 176.300 0.211 0.000 0.986 30 D CA 1.106 55.196 54.000 0.151 0.000 0.847 30 D CB -0.058 40.848 40.800 0.177 0.000 0.942 30 D HN 0.150 nan 8.370 nan 0.000 0.467 31 V N 0.367 120.364 119.914 0.138 0.000 2.270 31 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 31 V C 1.976 178.104 176.094 0.056 0.000 1.043 31 V CA 1.722 64.065 62.300 0.072 0.000 1.014 31 V CB -0.721 31.000 31.823 -0.169 0.000 0.645 31 V HN 0.236 nan 8.190 nan 0.000 0.447 32 H N -0.299 118.796 119.070 0.043 0.000 2.353 32 H HA -0.156 4.398 4.556 -0.002 0.000 0.300 32 H C 2.311 177.626 175.328 -0.021 0.000 1.090 32 H CA 1.759 57.781 56.048 -0.044 0.000 1.327 32 H CB -0.174 29.499 29.762 -0.149 0.000 1.383 32 H HN 0.415 nan 8.280 nan 0.000 0.508 33 D N 0.713 121.186 120.400 0.121 0.000 2.084 33 D HA -0.120 4.518 4.640 -0.002 0.000 0.196 33 D C 2.052 178.340 176.300 -0.020 0.000 0.985 33 D CA 1.111 55.135 54.000 0.040 0.000 0.826 33 D CB 0.044 40.863 40.800 0.033 0.000 0.978 33 D HN 0.342 nan 8.370 nan 0.000 0.456 34 I N 0.927 121.459 120.570 -0.062 0.000 2.617 34 I HA -0.134 4.034 4.170 -0.002 0.000 0.256 34 I C 2.612 178.507 176.117 -0.371 0.000 1.167 34 I CA 0.571 61.682 61.300 -0.314 0.000 1.469 34 I CB -0.139 37.514 38.000 -0.578 0.000 1.098 34 I HN -0.031 nan 8.210 nan 0.000 0.436 35 A N 1.189 123.972 122.820 -0.061 0.000 1.902 35 A HA -0.213 4.105 4.320 -0.002 0.000 0.217 35 A C 2.401 179.988 177.584 0.005 0.000 1.181 35 A CA 1.526 53.616 52.037 0.089 0.000 0.623 35 A CB -0.526 18.584 19.000 0.182 0.000 0.818 35 A HN 0.296 nan 8.150 nan 0.000 0.443 36 R N -1.030 119.467 120.500 -0.006 0.000 2.081 36 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 36 R C 2.304 178.603 176.300 -0.002 0.000 1.131 36 R CA 1.854 57.947 56.100 -0.011 0.000 0.960 36 R CB -0.696 29.595 30.300 -0.016 0.000 0.856 36 R HN 0.548 nan 8.270 nan 0.000 0.436 37 T N 0.757 115.302 114.554 -0.016 0.000 2.708 37 T HA -0.128 4.221 4.350 -0.002 0.000 0.266 37 T C 1.948 176.690 174.700 0.070 0.000 1.037 37 T CA 1.392 63.515 62.100 0.038 0.000 1.146 37 T CB -0.274 68.568 68.868 -0.044 0.000 0.865 37 T HN 0.377 nan 8.240 nan 0.000 0.435 38 A N 1.744 124.538 122.820 -0.044 0.000 1.908 38 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 38 A C 2.273 179.871 177.584 0.022 0.000 1.181 38 A CA 2.033 54.052 52.037 -0.030 0.000 0.627 38 A CB -0.541 18.414 19.000 -0.075 0.000 0.818 38 A HN 0.313 nan 8.150 nan 0.000 0.445 39 R N -0.347 120.161 120.500 0.013 0.000 2.075 39 R HA -0.066 4.273 4.340 -0.002 0.000 0.232 39 R C 2.127 178.423 176.300 -0.006 0.000 1.126 39 R CA 2.382 58.484 56.100 0.004 0.000 0.963 39 R CB -1.378 28.920 30.300 -0.003 0.000 0.858 39 R HN 0.446 nan 8.270 nan 0.000 0.435 40 T N -0.289 114.261 114.554 -0.007 0.000 2.720 40 T HA -0.170 4.179 4.350 -0.002 0.000 0.268 40 T C 0.831 175.402 174.700 -0.215 0.000 1.037 40 T CA 1.702 63.741 62.100 -0.103 0.000 1.144 40 T CB -0.326 68.475 68.868 -0.112 0.000 0.864 40 T HN 0.313 nan 8.240 nan 0.000 0.444 41 Y N 1.066 121.323 120.300 -0.071 0.000 2.493 41 Y HA 0.255 4.804 4.550 -0.002 0.000 0.275 41 Y C 0.709 176.548 175.900 -0.101 0.000 1.183 41 Y CA -0.776 57.263 58.100 -0.102 0.000 1.258 41 Y CB -0.666 37.723 38.460 -0.118 0.000 1.108 41 Y HN 0.202 nan 8.280 nan 0.000 0.521 42 N N -0.002 118.708 118.700 0.018 0.000 2.735 42 N HA -0.203 4.535 4.740 -0.002 0.000 0.248 42 N C -0.925 174.562 175.510 -0.038 0.000 1.083 42 N CA 0.276 53.318 53.050 -0.013 0.000 0.703 42 N CB -1.487 36.991 38.487 -0.016 0.000 1.005 42 N HN 0.279 nan 8.380 nan 0.000 0.550 43 L N -0.138 121.062 121.223 -0.038 0.000 2.473 43 L HA 0.073 4.412 4.340 -0.002 0.000 0.268 43 L C 1.824 178.606 176.870 -0.147 0.000 1.215 43 L CA 0.134 54.912 54.840 -0.103 0.000 0.823 43 L CB 0.454 42.465 42.059 -0.080 0.000 1.099 43 L HN 0.203 nan 8.230 nan 0.000 0.483 44 K N 0.263 120.477 120.400 -0.310 0.000 2.137 44 K HA 0.105 4.424 4.320 -0.002 0.000 0.202 44 K C 0.504 177.002 176.600 -0.169 0.000 1.052 44 K CA 0.706 56.788 56.287 -0.342 0.000 0.961 44 K CB 0.353 32.444 32.500 -0.683 0.000 0.741 44 K HN 0.836 nan 8.250 nan 0.000 0.452 45 G N -0.887 107.856 108.800 -0.094 0.000 2.703 45 G HA2 0.311 4.269 3.960 -0.002 0.000 0.294 45 G HA3 0.311 4.269 3.960 -0.002 0.000 0.294 45 G C -2.459 172.576 174.900 0.225 0.000 1.451 45 G CA -0.567 44.614 45.100 0.135 0.000 0.869 45 G HN 0.055 nan 8.290 nan 0.000 0.516 46 Y N 1.553 121.809 120.300 -0.074 0.000 2.332 46 Y HA 0.678 5.226 4.550 -0.002 0.000 0.326 46 Y C -1.597 174.244 175.900 -0.099 0.000 0.978 46 Y CA -2.416 55.679 58.100 -0.009 0.000 1.205 46 Y CB 0.777 39.231 38.460 -0.011 0.000 1.131 46 Y HN 0.475 nan 8.280 nan 0.000 0.462 47 Y N 6.130 126.512 120.300 0.136 0.000 2.313 47 Y HA 0.434 4.983 4.550 -0.002 0.000 0.332 47 Y C 0.004 175.800 175.900 -0.175 0.000 1.071 47 Y CA -0.671 57.399 58.100 -0.050 0.000 1.169 47 Y CB 1.024 39.505 38.460 0.035 0.000 1.192 47 Y HN 0.352 nan 8.280 nan 0.000 0.487 48 I N 5.079 125.583 120.570 -0.111 0.000 2.312 48 I HA 0.211 4.379 4.170 -0.002 0.000 0.290 48 I C -0.636 175.522 176.117 0.068 0.000 1.008 48 I CA -0.648 60.619 61.300 -0.055 0.000 1.226 48 I CB 0.951 38.842 38.000 -0.181 0.000 1.371 48 I HN 0.279 nan 8.210 nan 0.000 0.468 49 V N 5.853 125.873 119.914 0.176 0.000 2.334 49 V HA 0.523 4.642 4.120 -0.002 0.000 0.281 49 V C 0.189 176.385 176.094 0.170 0.000 1.016 49 V CA -0.257 62.125 62.300 0.137 0.000 0.832 49 V CB 1.552 33.452 31.823 0.128 0.000 0.999 49 V HN 0.853 nan 8.190 nan 0.000 0.439 50 T N 3.216 117.777 114.554 0.011 0.000 3.105 50 T HA 0.278 4.627 4.350 -0.002 0.000 0.321 50 T C 0.334 174.924 174.700 -0.183 0.000 1.135 50 T CA -0.575 61.504 62.100 -0.035 0.000 1.053 50 T CB 1.229 70.023 68.868 -0.123 0.000 1.133 50 T HN 0.711 nan 8.240 nan 0.000 0.463 51 N N 4.837 123.391 118.700 -0.243 0.000 2.270 51 N HA 0.124 4.863 4.740 -0.002 0.000 0.198 51 N C -0.015 175.350 175.510 -0.241 0.000 1.117 51 N CA -0.216 52.593 53.050 -0.401 0.000 0.845 51 N CB -0.068 38.068 38.487 -0.584 0.000 0.980 51 N HN 0.550 nan 8.380 nan 0.000 0.486 52 L N 2.132 123.256 121.223 -0.164 0.000 2.261 52 L HA 0.327 4.666 4.340 -0.002 0.000 0.289 52 L C 1.938 178.751 176.870 -0.094 0.000 1.059 52 L CA -0.696 54.077 54.840 -0.111 0.000 0.816 52 L CB 1.280 43.292 42.059 -0.078 0.000 1.191 52 L HN 0.123 nan 8.230 nan 0.000 0.431 53 R N 3.198 123.652 120.500 -0.076 0.000 2.120 53 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 53 R C 1.760 178.031 176.300 -0.047 0.000 1.123 53 R CA 1.382 57.448 56.100 -0.058 0.000 0.975 53 R CB -0.400 29.876 30.300 -0.041 0.000 0.866 53 R HN 0.647 nan 8.270 nan 0.000 0.446 54 A N 1.402 124.196 122.820 -0.043 0.000 1.933 54 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 54 A C 2.098 179.656 177.584 -0.044 0.000 1.175 54 A CA 1.224 53.240 52.037 -0.035 0.000 0.628 54 A CB -0.242 18.742 19.000 -0.026 0.000 0.814 54 A HN 0.345 nan 8.150 nan 0.000 0.444 55 Q N -0.271 119.491 119.800 -0.063 0.000 2.083 55 Q HA -0.163 4.176 4.340 -0.002 0.000 0.198 55 Q C 2.150 178.097 176.000 -0.087 0.000 0.969 55 Q CA 1.671 57.423 55.803 -0.086 0.000 0.838 55 Q CB -0.556 28.105 28.738 -0.128 0.000 0.900 55 Q HN 0.837 nan 8.270 nan 0.000 0.436 56 Q N 0.574 120.324 119.800 -0.084 0.000 2.135 56 Q HA -0.199 4.140 4.340 -0.002 0.000 0.204 56 Q C 1.675 177.647 176.000 -0.046 0.000 0.981 56 Q CA 1.546 57.307 55.803 -0.071 0.000 0.856 56 Q CB -0.105 28.592 28.738 -0.069 0.000 0.902 56 Q HN 0.350 nan 8.270 nan 0.000 0.425 57 D N 0.221 120.599 120.400 -0.037 0.000 2.084 57 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 57 D C 1.850 178.142 176.300 -0.014 0.000 0.985 57 D CA 1.007 54.994 54.000 -0.021 0.000 0.826 57 D CB -0.055 40.734 40.800 -0.018 0.000 0.978 57 D HN 0.069 nan 8.370 nan 0.000 0.456 58 M N 0.443 120.031 119.600 -0.020 0.000 2.082 58 M HA -0.157 4.321 4.480 -0.002 0.000 0.258 58 M C 1.901 178.200 176.300 -0.001 0.000 1.069 58 M CA 1.376 56.670 55.300 -0.010 0.000 1.102 58 M CB -0.537 32.054 32.600 -0.016 0.000 1.336 58 M HN 0.046 nan 8.290 nan 0.000 0.404 59 V N 0.241 120.140 119.914 -0.025 0.000 2.343 59 V HA -0.234 3.884 4.120 -0.002 0.000 0.247 59 V C 2.484 178.576 176.094 -0.003 0.000 1.051 59 V CA 2.022 64.305 62.300 -0.029 0.000 1.036 59 V CB -1.085 30.692 31.823 -0.078 0.000 0.654 59 V HN 0.513 nan 8.190 nan 0.000 0.451 60 S N -0.420 115.277 115.700 -0.005 0.000 2.359 60 S HA -0.227 4.241 4.470 -0.002 0.000 0.224 60 S C 2.002 176.628 174.600 0.043 0.000 1.035 60 S CA 1.613 59.820 58.200 0.012 0.000 1.018 60 S CB -0.284 62.918 63.200 0.003 0.000 0.876 60 S HN 0.587 nan 8.310 nan 0.000 0.448 61 K N 0.794 121.219 120.400 0.043 0.000 2.026 61 K HA -0.023 4.296 4.320 -0.002 0.000 0.208 61 K C 2.329 178.997 176.600 0.113 0.000 1.048 61 K CA 1.086 57.410 56.287 0.063 0.000 0.929 61 K CB -0.290 32.231 32.500 0.035 0.000 0.713 61 K HN 0.296 nan 8.250 nan 0.000 0.439 62 M N 1.055 120.728 119.600 0.121 0.000 2.108 62 M HA -0.176 4.302 4.480 -0.002 0.000 0.261 62 M C 1.874 178.382 176.300 0.346 0.000 1.066 62 M CA 1.531 56.973 55.300 0.237 0.000 1.107 62 M CB -0.289 32.444 32.600 0.221 0.000 1.356 62 M HN 0.068 nan 8.290 nan 0.000 0.406 63 L N 1.277 122.619 121.223 0.199 0.000 2.017 63 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 63 L C 2.513 179.494 176.870 0.185 0.000 1.073 63 L CA 2.364 57.309 54.840 0.174 0.000 0.745 63 L CB -1.201 40.897 42.059 0.065 0.000 0.894 63 L HN 0.462 nan 8.230 nan 0.000 0.432 64 K N -1.974 118.510 120.400 0.140 0.000 2.217 64 K HA -0.190 4.128 4.320 -0.002 0.000 0.202 64 K C 2.245 178.907 176.600 0.103 0.000 1.051 64 K CA 1.212 57.562 56.287 0.104 0.000 0.952 64 K CB -0.850 31.692 32.500 0.070 0.000 0.736 64 K HN 0.117 nan 8.250 nan 0.000 0.453 65 F N 0.981 120.917 119.950 -0.024 0.000 2.095 65 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 65 F C 1.332 177.002 175.800 -0.216 0.000 1.104 65 F CA 1.598 59.499 58.000 -0.164 0.000 1.232 65 F CB -0.150 38.668 39.000 -0.303 0.000 0.987 65 F HN 0.034 nan 8.300 nan 0.000 0.475 66 W N -0.233 121.180 121.300 0.188 0.000 2.658 66 W HA 0.126 4.785 4.660 -0.002 0.000 0.263 66 W C 2.404 178.902 176.519 -0.036 0.000 1.274 66 W CA 0.248 57.624 57.345 0.051 0.000 1.343 66 W CB -0.121 29.441 29.460 0.169 0.000 1.106 66 W HN -0.181 nan 8.180 nan 0.000 0.615 67 R N -0.560 120.040 120.500 0.167 0.000 2.175 67 R HA 0.032 4.371 4.340 -0.002 0.000 0.202 67 R C 1.895 178.208 176.300 0.022 0.000 1.018 67 R CA 1.167 57.319 56.100 0.086 0.000 1.029 67 R CB 0.173 30.521 30.300 0.081 0.000 0.959 67 R HN 0.163 nan 8.270 nan 0.000 0.480 68 E N -0.928 119.269 120.200 -0.006 0.000 2.399 68 E HA 0.110 4.459 4.350 -0.002 0.000 0.206 68 E C 0.833 177.390 176.600 -0.071 0.000 0.812 68 E CA 0.227 56.612 56.400 -0.024 0.000 1.138 68 E CB 0.408 30.107 29.700 -0.001 0.000 1.140 68 E HN 0.208 nan 8.360 nan 0.000 0.536 69 G N 0.430 109.146 108.800 -0.141 0.000 2.485 69 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.260 69 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.260 69 G C 0.451 175.158 174.900 -0.321 0.000 1.459 69 G CA -0.072 44.895 45.100 -0.220 0.000 1.060 69 G HN 0.235 nan 8.290 nan 0.000 0.546 70 F N 1.232 120.841 119.950 -0.568 0.000 2.161 70 F HA -0.046 4.480 4.527 -0.002 0.000 0.300 70 F C 2.507 178.053 175.800 -0.423 0.000 1.089 70 F CA 1.996 59.737 58.000 -0.432 0.000 1.282 70 F CB -0.573 38.227 39.000 -0.333 0.000 1.010 70 F HN 0.325 nan 8.300 nan 0.000 0.485 71 G N -0.564 107.466 108.800 -1.283 0.000 2.469 71 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.220 71 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.220 71 G C 1.707 176.381 174.900 -0.377 0.000 1.136 71 G CA 1.256 45.713 45.100 -1.072 0.000 0.759 71 G HN 0.539 nan 8.290 nan 0.000 0.562 72 S N -0.220 115.307 115.700 -0.289 0.000 2.555 72 S HA 0.084 4.553 4.470 -0.002 0.000 0.230 72 S C 1.842 176.371 174.600 -0.118 0.000 0.978 72 S CA 0.440 58.575 58.200 -0.107 0.000 0.934 72 S CB -0.020 63.137 63.200 -0.071 0.000 0.766 72 S HN 0.456 nan 8.310 nan 0.000 0.533 73 R N -0.337 120.050 120.500 -0.189 0.000 2.476 73 R HA 0.217 4.556 4.340 -0.002 0.000 0.276 73 R C 0.585 176.825 176.300 -0.100 0.000 0.941 73 R CA 0.324 56.353 56.100 -0.119 0.000 1.088 73 R CB 0.166 30.430 30.300 -0.060 0.000 1.216 73 R HN 0.818 nan 8.270 nan 0.000 0.533 74 Y N -2.813 117.282 120.300 -0.341 0.000 2.540 74 Y HA 0.436 4.985 4.550 -0.002 0.000 0.257 74 Y C 0.478 176.340 175.900 -0.063 0.000 1.090 74 Y CA -0.751 57.204 58.100 -0.242 0.000 1.242 74 Y CB 0.189 38.392 38.460 -0.428 0.000 1.325 74 Y HN -0.220 nan 8.280 nan 0.000 0.544 75 N N 1.629 120.079 118.700 -0.418 0.000 2.718 75 N HA 0.389 5.128 4.740 -0.002 0.000 0.298 75 N C -2.329 173.117 175.510 -0.107 0.000 1.369 75 N CA -0.461 52.457 53.050 -0.220 0.000 0.839 75 N CB 0.115 38.478 38.487 -0.208 0.000 1.108 75 N HN -0.165 nan 8.380 nan 0.000 0.489 76 P HA -0.051 nan 4.420 nan 0.000 0.533 76 P C -1.562 175.708 177.300 -0.049 0.000 0.593 76 P CA 0.295 63.364 63.100 -0.051 0.000 2.503 76 P CB -1.172 30.507 31.700 -0.034 0.000 1.147 77 S N -1.276 114.386 115.700 -0.063 0.000 2.317 77 S HA 0.419 4.888 4.470 -0.002 0.000 0.144 77 S C 0.813 175.360 174.600 -0.089 0.000 1.660 77 S CA -0.809 57.354 58.200 -0.061 0.000 1.273 77 S CB 1.680 64.857 63.200 -0.038 0.000 1.330 77 S HN -0.092 nan 8.310 nan 0.000 0.395 78 R N 2.860 123.287 120.500 -0.121 0.000 2.055 78 R HA 0.280 4.618 4.340 -0.002 0.000 0.226 78 R C 2.222 178.493 176.300 -0.048 0.000 1.135 78 R CA 1.769 57.770 56.100 -0.166 0.000 0.959 78 R CB -0.981 29.092 30.300 -0.378 0.000 0.854 78 R HN 0.587 nan 8.270 nan 0.000 0.431 79 A N 0.306 123.136 122.820 0.016 0.000 1.933 79 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 79 A C 2.034 179.628 177.584 0.017 0.000 1.175 79 A CA 1.832 53.899 52.037 0.050 0.000 0.628 79 A CB -0.582 18.450 19.000 0.053 0.000 0.814 79 A HN 0.428 nan 8.150 nan 0.000 0.444 80 E N 1.013 121.210 120.200 -0.004 0.000 2.051 80 E HA -0.164 4.184 4.350 -0.002 0.000 0.192 80 E C 2.260 178.857 176.600 -0.006 0.000 0.991 80 E CA 2.147 58.543 56.400 -0.008 0.000 0.799 80 E CB -0.404 29.285 29.700 -0.017 0.000 0.748 80 E HN 0.652 nan 8.360 nan 0.000 0.449 81 S N -0.147 115.546 115.700 -0.012 0.000 2.383 81 S HA -0.077 4.392 4.470 -0.002 0.000 0.227 81 S C 2.089 176.697 174.600 0.013 0.000 1.026 81 S CA 0.982 59.181 58.200 -0.003 0.000 0.981 81 S CB -0.512 62.681 63.200 -0.012 0.000 0.818 81 S HN 0.323 nan 8.310 nan 0.000 0.472 82 L N 2.011 123.237 121.223 0.005 0.000 2.465 82 L HA 0.027 4.365 4.340 -0.002 0.000 0.224 82 L C 2.587 179.461 176.870 0.007 0.000 1.145 82 L CA 1.013 55.855 54.840 0.005 0.000 0.834 82 L CB -0.485 41.579 42.059 0.008 0.000 0.944 82 L HN 0.542 nan 8.230 nan 0.000 0.451 83 K N -0.204 120.202 120.400 0.010 0.000 2.209 83 K HA -0.180 4.139 4.320 -0.002 0.000 0.204 83 K C 1.748 178.344 176.600 -0.008 0.000 1.048 83 K CA 1.098 57.387 56.287 0.003 0.000 0.940 83 K CB -0.179 32.324 32.500 0.005 0.000 0.729 83 K HN 0.140 nan 8.250 nan 0.000 0.451 84 L N 1.701 122.926 121.223 0.002 0.000 2.376 84 L HA 0.052 4.391 4.340 -0.002 0.000 0.219 84 L C 0.398 177.246 176.870 -0.037 0.000 1.133 84 L CA 0.593 55.435 54.840 0.002 0.000 0.816 84 L CB -0.003 42.081 42.059 0.043 0.000 0.933 84 L HN -0.006 nan 8.230 nan 0.000 0.449 85 V N 0.529 120.408 119.914 -0.058 0.000 2.530 85 V HA 0.152 4.271 4.120 -0.002 0.000 0.282 85 V C 0.372 176.345 176.094 -0.201 0.000 1.048 85 V CA -0.439 61.760 62.300 -0.168 0.000 0.997 85 V CB 0.800 32.516 31.823 -0.178 0.000 0.987 85 V HN 0.183 nan 8.190 nan 0.000 0.477 86 K N 4.760 124.978 120.400 -0.304 0.000 2.427 86 K HA 0.591 4.909 4.320 -0.002 0.000 0.252 86 K C -1.263 175.260 176.600 -0.129 0.000 0.931 86 K CA -0.743 55.406 56.287 -0.229 0.000 0.793 86 K CB 2.487 34.772 32.500 -0.360 0.000 1.211 86 K HN 0.478 nan 8.250 nan 0.000 0.426 87 L N 3.471 124.662 121.223 -0.053 0.000 2.292 87 L HA 0.367 4.706 4.340 -0.002 0.000 0.284 87 L C -0.214 176.685 176.870 0.049 0.000 1.065 87 L CA -0.226 54.602 54.840 -0.019 0.000 0.806 87 L CB 0.640 42.674 42.059 -0.042 0.000 1.175 87 L HN 0.353 nan 8.230 nan 0.000 0.431 88 K N 1.516 121.955 120.400 0.064 0.000 2.469 88 K HA 0.355 4.674 4.320 -0.002 0.000 0.254 88 K C 0.203 176.779 176.600 -0.040 0.000 0.939 88 K CA -0.572 55.747 56.287 0.053 0.000 0.812 88 K CB 2.106 34.671 32.500 0.109 0.000 1.301 88 K HN 0.411 nan 8.250 nan 0.000 0.433 89 S N 0.619 116.252 115.700 -0.111 0.000 2.414 89 S HA 0.048 4.517 4.470 -0.002 0.000 0.227 89 S C -0.096 174.084 174.600 -0.700 0.000 1.022 89 S CA 0.933 58.888 58.200 -0.408 0.000 0.958 89 S CB -0.072 62.852 63.200 -0.459 0.000 0.797 89 S HN 0.478 nan 8.310 nan 0.000 0.493 90 Y N -1.081 119.265 120.300 0.077 0.000 2.588 90 Y HA 0.419 4.968 4.550 -0.002 0.000 0.343 90 Y C 0.466 176.389 175.900 0.039 0.000 1.065 90 Y CA -1.300 56.858 58.100 0.097 0.000 1.038 90 Y CB 0.692 39.208 38.460 0.093 0.000 1.297 90 Y HN -0.182 nan 8.280 nan 0.000 0.467 91 L N 1.316 122.660 121.223 0.201 0.000 2.042 91 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 91 L C 2.081 178.969 176.870 0.031 0.000 1.076 91 L CA 2.218 57.100 54.840 0.070 0.000 0.749 91 L CB -0.597 41.497 42.059 0.058 0.000 0.893 91 L HN 0.856 nan 8.230 nan 0.000 0.432 92 E N -0.112 120.134 120.200 0.077 0.000 2.118 92 E HA -0.240 4.109 4.350 -0.002 0.000 0.195 92 E C 1.765 178.374 176.600 0.014 0.000 0.992 92 E CA 1.799 58.216 56.400 0.029 0.000 0.804 92 E CB -0.330 29.381 29.700 0.019 0.000 0.741 92 E HN 0.591 nan 8.360 nan 0.000 0.458 93 D N -0.643 119.795 120.400 0.064 0.000 2.178 93 D HA -0.096 4.542 4.640 -0.002 0.000 0.202 93 D C 1.989 178.245 176.300 -0.074 0.000 0.974 93 D CA 1.015 55.036 54.000 0.034 0.000 0.841 93 D CB -0.145 40.717 40.800 0.102 0.000 0.953 93 D HN 0.148 nan 8.370 nan 0.000 0.478 94 V N 1.285 121.094 119.914 -0.174 0.000 2.261 94 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 94 V C 2.685 178.540 176.094 -0.399 0.000 1.047 94 V CA 1.175 63.175 62.300 -0.498 0.000 1.015 94 V CB -0.585 30.887 31.823 -0.585 0.000 0.642 94 V HN 0.185 nan 8.190 nan 0.000 0.446 95 L N -0.005 121.084 121.223 -0.223 0.000 2.042 95 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 95 L C 2.640 179.441 176.870 -0.116 0.000 1.076 95 L CA 2.226 56.975 54.840 -0.151 0.000 0.749 95 L CB -0.710 41.302 42.059 -0.079 0.000 0.893 95 L HN 0.476 nan 8.230 nan 0.000 0.432 96 E N 0.405 120.554 120.200 -0.084 0.000 2.110 96 E HA -0.283 4.065 4.350 -0.002 0.000 0.193 96 E C 1.719 178.292 176.600 -0.046 0.000 0.988 96 E CA 1.660 58.032 56.400 -0.046 0.000 0.804 96 E CB 0.067 29.755 29.700 -0.020 0.000 0.745 96 E HN 0.421 nan 8.360 nan 0.000 0.458 97 D N 0.179 120.538 120.400 -0.067 0.000 2.097 97 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 97 D C 2.014 178.288 176.300 -0.042 0.000 0.984 97 D CA 1.281 55.269 54.000 -0.020 0.000 0.826 97 D CB -0.095 40.733 40.800 0.047 0.000 0.973 97 D HN 0.253 nan 8.370 nan 0.000 0.460 98 I N 0.389 120.866 120.570 -0.156 0.000 2.226 98 I HA -0.205 3.963 4.170 -0.002 0.000 0.245 98 I C 2.410 178.486 176.117 -0.069 0.000 1.100 98 I CA 1.172 62.349 61.300 -0.205 0.000 1.374 98 I CB -0.351 37.417 38.000 -0.386 0.000 1.057 98 I HN 0.151 nan 8.210 nan 0.000 0.413 99 E N 0.859 121.028 120.200 -0.053 0.000 2.085 99 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 99 E C 2.235 178.839 176.600 0.007 0.000 0.994 99 E CA 1.734 58.126 56.400 -0.012 0.000 0.801 99 E CB 0.062 29.753 29.700 -0.015 0.000 0.743 99 E HN 0.326 nan 8.360 nan 0.000 0.453 100 S N -0.480 115.224 115.700 0.007 0.000 2.368 100 S HA -0.123 4.346 4.470 -0.002 0.000 0.225 100 S C 1.927 176.550 174.600 0.039 0.000 1.030 100 S CA 1.136 59.350 58.200 0.023 0.000 0.999 100 S CB -0.053 63.162 63.200 0.025 0.000 0.844 100 S HN 0.176 nan 8.310 nan 0.000 0.459 101 V N 1.556 121.499 119.914 0.049 0.000 2.379 101 V HA -0.038 4.080 4.120 -0.002 0.000 0.245 101 V C 2.054 178.202 176.094 0.091 0.000 1.044 101 V CA 1.356 63.705 62.300 0.082 0.000 1.036 101 V CB -0.325 31.572 31.823 0.124 0.000 0.664 101 V HN 0.389 nan 8.190 nan 0.000 0.453 102 E N -0.678 119.573 120.200 0.084 0.000 2.489 102 E HA 0.210 4.559 4.350 -0.002 0.000 0.204 102 E C 1.747 178.386 176.600 0.065 0.000 1.006 102 E CA 0.819 57.276 56.400 0.095 0.000 0.936 102 E CB 0.730 30.506 29.700 0.128 0.000 1.002 102 E HN 0.585 nan 8.360 nan 0.000 0.488 103 G N 2.312 111.141 108.800 0.048 0.000 2.159 103 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.256 103 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.256 103 G C 0.153 175.072 174.900 0.033 0.000 0.977 103 G CA 0.798 45.920 45.100 0.037 0.000 0.652 103 G HN 0.324 nan 8.290 nan 0.000 0.531 104 E N -0.889 119.332 120.200 0.034 0.000 2.381 104 E HA 0.507 4.856 4.350 -0.002 0.000 0.286 104 E C -0.065 176.552 176.600 0.028 0.000 0.960 104 E CA -0.952 55.468 56.400 0.034 0.000 0.793 104 E CB 0.958 30.686 29.700 0.046 0.000 1.225 104 E HN 0.295 nan 8.360 nan 0.000 0.420 105 R N 3.639 124.150 120.500 0.018 0.000 2.590 105 R HA 0.245 4.584 4.340 -0.002 0.000 0.274 105 R C -1.928 174.394 176.300 0.036 0.000 1.061 105 R CA -1.048 55.058 56.100 0.010 0.000 1.081 105 R CB 0.437 30.737 30.300 0.001 0.000 0.984 105 R HN 0.396 nan 8.270 nan 0.000 0.448 106 P HA 0.065 nan 4.420 nan 0.000 0.276 106 P C -0.599 176.778 177.300 0.129 0.000 1.244 106 P CA -0.285 62.873 63.100 0.097 0.000 0.801 106 P CB 0.656 32.412 31.700 0.092 0.000 1.006 107 L N 1.879 123.226 121.223 0.208 0.000 2.410 107 L HA 0.223 4.562 4.340 -0.002 0.000 0.273 107 L C 0.740 177.837 176.870 0.378 0.000 1.152 107 L CA -0.090 54.925 54.840 0.292 0.000 0.855 107 L CB -0.293 42.050 42.059 0.473 0.000 1.129 107 L HN 0.229 nan 8.230 nan 0.000 0.463 108 I N 3.669 124.396 120.570 0.261 0.000 2.321 108 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 108 I C -0.543 175.749 176.117 0.292 0.000 0.998 108 I CA -0.094 61.370 61.300 0.274 0.000 1.227 108 I CB 0.907 38.987 38.000 0.133 0.000 1.368 108 I HN 0.367 nan 8.210 nan 0.000 0.466 109 F N 6.446 126.486 119.950 0.150 0.000 2.361 109 F HA 0.331 4.857 4.527 -0.001 0.000 0.364 109 F C 0.041 175.929 175.800 0.147 0.000 1.117 109 F CA -0.714 57.378 58.000 0.152 0.000 1.071 109 F CB 0.997 40.047 39.000 0.083 0.000 1.188 109 F HN 0.316 nan 8.300 nan 0.000 0.464 110 F N 3.708 123.716 119.950 0.096 0.000 2.399 110 F HA 0.462 4.988 4.527 -0.001 0.000 0.342 110 F C 0.429 176.260 175.800 0.051 0.000 1.106 110 F CA -0.242 57.790 58.000 0.053 0.000 1.196 110 F CB 0.878 39.878 39.000 -0.000 0.000 1.163 110 F HN 0.443 nan 8.300 nan 0.000 0.547 111 T N 1.999 116.389 114.554 -0.273 0.000 2.876 111 T HA 0.667 5.016 4.350 -0.002 0.000 0.289 111 T C -0.764 173.796 174.700 -0.234 0.000 1.014 111 T CA -0.791 61.239 62.100 -0.117 0.000 0.986 111 T CB 1.578 70.415 68.868 -0.052 0.000 1.021 111 T HN 0.722 nan 8.240 nan 0.000 0.458 112 S N 0.097 115.797 115.700 -0.000 0.000 2.560 112 S HA 0.585 5.053 4.470 -0.002 0.000 0.283 112 S C 0.934 175.573 174.600 0.064 0.000 1.141 112 S CA -0.097 58.128 58.200 0.042 0.000 0.902 112 S CB 1.006 64.337 63.200 0.218 0.000 1.104 112 S HN 1.320 nan 8.310 nan 0.000 0.454 113 A N 3.263 126.105 122.820 0.037 0.000 2.067 113 A HA 0.134 4.452 4.320 -0.002 0.000 0.219 113 A C 1.021 178.601 177.584 -0.007 0.000 1.158 113 A CA 1.051 53.081 52.037 -0.013 0.000 0.661 113 A CB -0.270 18.685 19.000 -0.074 0.000 0.801 113 A HN 0.638 nan 8.150 nan 0.000 0.452 114 K N 0.720 121.155 120.400 0.058 0.000 2.248 114 K HA 0.249 4.568 4.320 -0.002 0.000 0.281 114 K C -0.397 176.242 176.600 0.064 0.000 1.054 114 K CA -0.600 55.725 56.287 0.063 0.000 0.903 114 K CB 0.503 33.062 32.500 0.099 0.000 1.077 114 K HN 0.026 nan 8.250 nan 0.000 0.474 115 K N 3.356 123.777 120.400 0.036 0.000 2.436 115 K HA -0.010 4.308 4.320 -0.002 0.000 0.282 115 K C -0.667 175.947 176.600 0.022 0.000 1.044 115 K CA 0.395 56.699 56.287 0.029 0.000 1.028 115 K CB 0.436 32.945 32.500 0.016 0.000 0.919 115 K HN 0.418 nan 8.250 nan 0.000 0.474 116 R N 2.502 123.011 120.500 0.015 0.000 2.720 116 R HA 0.232 4.571 4.340 -0.002 0.000 0.272 116 R C -0.617 175.666 176.300 -0.027 0.000 0.991 116 R CA -0.756 55.334 56.100 -0.017 0.000 1.010 116 R CB 0.805 31.076 30.300 -0.049 0.000 1.141 116 R HN 0.764 nan 8.270 nan 0.000 0.494 117 E N 2.256 122.432 120.200 -0.041 0.000 2.415 117 E HA -0.053 4.296 4.350 -0.002 0.000 0.262 117 E C -0.669 175.898 176.600 -0.055 0.000 1.038 117 E CA -0.135 56.239 56.400 -0.042 0.000 0.921 117 E CB 0.115 29.787 29.700 -0.046 0.000 0.950 117 E HN 0.536 nan 8.360 nan 0.000 0.438 118 N N 1.105 119.779 118.700 -0.044 0.000 2.738 118 N HA -0.165 4.573 4.740 -0.002 0.000 0.249 118 N C -1.071 174.409 175.510 -0.049 0.000 1.047 118 N CA 1.521 54.542 53.050 -0.048 0.000 0.707 118 N CB -1.402 37.046 38.487 -0.065 0.000 0.937 118 N HN 0.757 nan 8.380 nan 0.000 0.545 119 D N -0.476 119.903 120.400 -0.036 0.000 2.440 119 D HA 0.675 5.314 4.640 -0.002 0.000 0.258 119 D C 0.994 177.276 176.300 -0.031 0.000 1.092 119 D CA -0.742 53.237 54.000 -0.034 0.000 1.016 119 D CB 0.984 41.767 40.800 -0.028 0.000 1.141 119 D HN 0.396 nan 8.370 nan 0.000 0.552 120 I N -2.731 117.806 120.570 -0.056 0.000 2.693 120 I HA 0.571 4.739 4.170 -0.002 0.000 0.303 120 I C 0.134 176.178 176.117 -0.121 0.000 1.025 120 I CA -1.041 60.214 61.300 -0.076 0.000 1.086 120 I CB 2.028 39.963 38.000 -0.108 0.000 1.268 120 I HN 0.424 nan 8.210 nan 0.000 0.440 121 S N 2.798 118.453 115.700 -0.075 0.000 2.624 121 S HA 0.363 4.832 4.470 -0.002 0.000 0.263 121 S C 0.564 175.108 174.600 -0.093 0.000 1.287 121 S CA -0.368 57.808 58.200 -0.040 0.000 0.990 121 S CB 0.596 63.819 63.200 0.039 0.000 0.950 121 S HN 0.618 nan 8.310 nan 0.000 0.561 122 F N 0.492 120.450 119.950 0.013 0.000 2.234 122 F HA 0.024 4.550 4.527 -0.002 0.000 0.299 122 F C 2.635 178.431 175.800 -0.007 0.000 1.087 122 F CA 1.524 59.528 58.000 0.006 0.000 1.340 122 F CB -0.380 38.614 39.000 -0.010 0.000 1.031 122 F HN 0.845 nan 8.300 nan 0.000 0.500 123 E N 0.737 121.027 120.200 0.150 0.000 2.051 123 E HA -0.242 4.107 4.350 -0.002 0.000 0.192 123 E C 1.901 178.519 176.600 0.030 0.000 0.991 123 E CA 1.651 58.095 56.400 0.073 0.000 0.799 123 E CB -0.108 29.625 29.700 0.055 0.000 0.748 123 E HN 0.486 nan 8.360 nan 0.000 0.449 124 E N -0.383 119.820 120.200 0.006 0.000 2.110 124 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 124 E C 2.010 178.576 176.600 -0.056 0.000 0.988 124 E CA 0.898 57.277 56.400 -0.035 0.000 0.804 124 E CB -0.215 29.453 29.700 -0.054 0.000 0.745 124 E HN 0.450 nan 8.360 nan 0.000 0.458 125 G N 0.978 109.760 108.800 -0.030 0.000 2.402 125 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.216 125 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.216 125 G C 1.532 176.435 174.900 0.006 0.000 1.162 125 G CA 0.616 45.747 45.100 0.051 0.000 0.777 125 G HN 0.090 nan 8.290 nan 0.000 0.539 126 R N 0.200 120.705 120.500 0.009 0.000 2.083 126 R HA -0.047 4.292 4.340 -0.002 0.000 0.237 126 R C 2.615 178.904 176.300 -0.019 0.000 1.137 126 R CA 1.566 57.661 56.100 -0.009 0.000 0.951 126 R CB -0.286 30.023 30.300 0.015 0.000 0.851 126 R HN 0.336 nan 8.270 nan 0.000 0.434 127 R N 0.469 120.962 120.500 -0.012 0.000 2.083 127 R HA -0.157 4.182 4.340 -0.002 0.000 0.237 127 R C 2.231 178.522 176.300 -0.016 0.000 1.137 127 R CA 2.047 58.139 56.100 -0.013 0.000 0.951 127 R CB -0.390 29.902 30.300 -0.013 0.000 0.851 127 R HN 0.264 nan 8.270 nan 0.000 0.434 128 I N 0.500 121.054 120.570 -0.027 0.000 2.151 128 I HA -0.339 3.830 4.170 -0.002 0.000 0.243 128 I C 2.263 178.385 176.117 0.008 0.000 1.080 128 I CA 1.567 62.861 61.300 -0.010 0.000 1.339 128 I CB -0.250 37.730 38.000 -0.034 0.000 1.039 128 I HN 0.254 nan 8.210 nan 0.000 0.409 129 I N 0.146 120.698 120.570 -0.029 0.000 2.286 129 I HA -0.277 3.892 4.170 -0.002 0.000 0.248 129 I C 2.328 178.427 176.117 -0.030 0.000 1.115 129 I CA 0.985 62.251 61.300 -0.057 0.000 1.392 129 I CB -0.261 37.662 38.000 -0.129 0.000 1.065 129 I HN 0.188 nan 8.210 nan 0.000 0.418 130 I N 1.200 121.757 120.570 -0.023 0.000 2.179 130 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 130 I C 2.614 178.732 176.117 0.001 0.000 1.088 130 I CA 1.823 63.116 61.300 -0.012 0.000 1.357 130 I CB -1.309 36.686 38.000 -0.009 0.000 1.051 130 I HN 0.463 nan 8.210 nan 0.000 0.409 131 E N -0.403 119.801 120.200 0.007 0.000 2.299 131 E HA -0.064 4.284 4.350 -0.002 0.000 0.193 131 E C 1.131 177.747 176.600 0.026 0.000 0.998 131 E CA 0.279 56.688 56.400 0.016 0.000 0.851 131 E CB -0.215 29.495 29.700 0.016 0.000 0.795 131 E HN 0.233 nan 8.360 nan 0.000 0.492 132 T N 0.396 114.970 114.554 0.033 0.000 2.904 132 T HA 0.065 4.414 4.350 -0.002 0.000 0.290 132 T C 0.478 175.204 174.700 0.043 0.000 1.018 132 T CA -0.420 61.710 62.100 0.050 0.000 1.075 132 T CB 1.261 70.176 68.868 0.077 0.000 0.986 132 T HN 0.032 nan 8.240 nan 0.000 0.523 133 E N 1.853 122.083 120.200 0.051 0.000 2.498 133 E HA 0.154 4.503 4.350 -0.002 0.000 0.203 133 E C 0.092 176.730 176.600 0.063 0.000 1.013 133 E CA 0.093 56.522 56.400 0.048 0.000 0.927 133 E CB 0.492 30.218 29.700 0.042 0.000 1.012 133 E HN 0.569 nan 8.360 nan 0.000 0.482 134 K N 2.474 122.921 120.400 0.079 0.000 2.237 134 K HA 0.191 4.509 4.320 -0.002 0.000 0.270 134 K C -2.316 174.353 176.600 0.116 0.000 1.015 134 K CA -1.629 54.717 56.287 0.099 0.000 0.949 134 K CB 0.340 32.910 32.500 0.117 0.000 0.976 134 K HN -0.096 nan 8.250 nan 0.000 0.472 135 P HA 0.021 nan 4.420 nan 0.000 0.269 135 P C -0.681 176.738 177.300 0.199 0.000 1.209 135 P CA -0.194 63.026 63.100 0.200 0.000 0.776 135 P CB 0.701 32.560 31.700 0.266 0.000 0.876 136 V N 3.679 123.708 119.914 0.192 0.000 2.555 136 V HA 0.373 4.492 4.120 -0.002 0.000 0.302 136 V C -0.049 176.164 176.094 0.199 0.000 1.038 136 V CA -0.667 61.719 62.300 0.145 0.000 0.887 136 V CB 1.723 33.492 31.823 -0.089 0.000 0.991 136 V HN 0.392 nan 8.190 nan 0.000 0.434 137 L N 6.376 127.730 121.223 0.217 0.000 2.372 137 L HA 0.645 4.984 4.340 -0.002 0.000 0.274 137 L C -0.690 176.299 176.870 0.200 0.000 0.988 137 L CA 0.092 55.061 54.840 0.215 0.000 0.833 137 L CB 1.341 43.496 42.059 0.160 0.000 1.236 137 L HN 0.550 nan 8.230 nan 0.000 0.410 138 I N 6.020 126.669 120.570 0.131 0.000 2.325 138 I HA 0.292 4.461 4.170 -0.002 0.000 0.291 138 I C -0.444 175.736 176.117 0.105 0.000 1.019 138 I CA -0.267 61.099 61.300 0.110 0.000 1.302 138 I CB 0.874 38.882 38.000 0.015 0.000 1.401 138 I HN 0.443 nan 8.210 nan 0.000 0.485 139 L N 7.582 128.858 121.223 0.088 0.000 2.295 139 L HA 0.567 4.906 4.340 -0.002 0.000 0.285 139 L C -0.593 176.236 176.870 -0.068 0.000 1.035 139 L CA -0.603 54.248 54.840 0.019 0.000 0.806 139 L CB 1.227 43.288 42.059 0.003 0.000 1.214 139 L HN 0.444 nan 8.230 nan 0.000 0.426 140 L N 2.311 123.497 121.223 -0.062 0.000 2.365 140 L HA 0.699 5.038 4.340 -0.002 0.000 0.273 140 L C 0.475 177.264 176.870 -0.135 0.000 1.000 140 L CA -0.499 54.280 54.840 -0.101 0.000 0.819 140 L CB 1.921 43.948 42.059 -0.054 0.000 1.284 140 L HN 0.612 nan 8.230 nan 0.000 0.418 141 G N 0.364 109.062 108.800 -0.169 0.000 2.511 141 G HA2 0.723 4.682 3.960 -0.002 0.000 0.316 141 G HA3 0.723 4.682 3.960 -0.002 0.000 0.316 141 G C -0.350 174.451 174.900 -0.166 0.000 1.210 141 G CA -0.081 44.919 45.100 -0.167 0.000 0.969 141 G HN 0.607 nan 8.290 nan 0.000 0.492 142 T N -3.742 110.713 114.554 -0.166 0.000 2.693 142 T HA 0.750 5.098 4.350 -0.002 0.000 0.278 142 T C 1.196 175.821 174.700 -0.124 0.000 0.994 142 T CA 0.598 62.602 62.100 -0.160 0.000 1.033 142 T CB 1.130 69.883 68.868 -0.192 0.000 1.342 142 T HN 2.252 nan 8.240 nan 0.000 0.538 143 G N 0.388 109.082 108.800 -0.177 0.000 2.629 143 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.313 143 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.313 143 G C 0.437 175.061 174.900 -0.460 0.000 1.217 143 G CA 0.580 45.527 45.100 -0.254 0.000 0.994 143 G HN 0.863 nan 8.290 nan 0.000 0.549 144 W N 3.133 124.429 121.300 -0.007 0.000 3.067 144 W HA 0.483 5.141 4.660 -0.003 0.000 0.417 144 W C 1.105 177.619 176.519 -0.009 0.000 1.029 144 W CA 0.303 57.639 57.345 -0.015 0.000 1.992 144 W CB -0.356 29.096 29.460 -0.013 0.000 1.122 144 W HN 1.564 nan 8.180 nan 0.000 0.681 145 G N 0.640 109.495 108.800 0.092 0.000 2.479 145 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.686 145 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.686 145 G C -1.113 173.805 174.900 0.030 0.000 1.295 145 G CA -1.259 43.862 45.100 0.034 0.000 0.922 145 G HN -0.012 nan 8.290 nan 0.000 0.582 146 L N 2.359 123.556 121.223 -0.044 0.000 2.416 146 L HA 0.358 4.697 4.340 -0.002 0.000 0.272 146 L C -1.136 175.841 176.870 0.178 0.000 1.161 146 L CA -1.332 53.495 54.840 -0.022 0.000 0.845 146 L CB 0.764 42.624 42.059 -0.332 0.000 1.119 146 L HN 0.495 nan 8.230 nan 0.000 0.464 147 P HA 0.116 nan 4.420 nan 0.000 0.276 147 P C -0.378 177.006 177.300 0.139 0.000 1.261 147 P CA -0.508 62.664 63.100 0.121 0.000 0.800 147 P CB 1.047 32.771 31.700 0.040 0.000 1.066 148 D N 0.201 120.638 120.400 0.062 0.000 2.149 148 D HA -0.198 4.440 4.640 -0.002 0.000 0.198 148 D C 1.789 178.079 176.300 -0.017 0.000 0.990 148 D CA 1.553 55.551 54.000 -0.002 0.000 0.839 148 D CB -0.314 40.473 40.800 -0.022 0.000 0.948 148 D HN 0.633 nan 8.370 nan 0.000 0.460 149 E N 0.421 120.619 120.200 -0.003 0.000 2.160 149 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 149 E C 2.140 178.742 176.600 0.003 0.000 0.991 149 E CA 0.782 57.173 56.400 -0.014 0.000 0.810 149 E CB -0.363 29.322 29.700 -0.025 0.000 0.742 149 E HN 0.313 nan 8.360 nan 0.000 0.466 150 I N 0.419 121.022 120.570 0.056 0.000 2.400 150 I HA -0.148 4.020 4.170 -0.002 0.000 0.248 150 I C 2.417 178.616 176.117 0.137 0.000 1.109 150 I CA 0.183 61.554 61.300 0.118 0.000 1.425 150 I CB -0.068 38.033 38.000 0.169 0.000 1.094 150 I HN 0.122 nan 8.210 nan 0.000 0.425 151 L N 1.057 122.312 121.223 0.054 0.000 2.043 151 L HA -0.249 4.090 4.340 -0.002 0.000 0.212 151 L C 2.382 179.103 176.870 -0.249 0.000 1.075 151 L CA 1.999 56.593 54.840 -0.410 0.000 0.752 151 L CB -0.683 41.010 42.059 -0.610 0.000 0.891 151 L HN 0.170 nan 8.230 nan 0.000 0.432 152 E N -0.128 119.988 120.200 -0.139 0.000 2.204 152 E HA -0.142 4.207 4.350 -0.002 0.000 0.195 152 E C 1.946 178.489 176.600 -0.095 0.000 0.990 152 E CA 1.660 57.991 56.400 -0.115 0.000 0.821 152 E CB -0.310 29.341 29.700 -0.081 0.000 0.750 152 E HN 0.839 nan 8.360 nan 0.000 0.477 153 I N -2.627 117.905 120.570 -0.063 0.000 3.956 153 I HA 0.168 4.337 4.170 -0.002 0.000 0.333 153 I C 0.379 176.469 176.117 -0.046 0.000 1.302 153 I CA -0.242 61.029 61.300 -0.048 0.000 1.122 153 I CB 0.542 38.528 38.000 -0.023 0.000 1.013 153 I HN -0.324 nan 8.210 nan 0.000 0.405 154 S N 2.072 117.739 115.700 -0.054 0.000 2.545 154 S HA 0.167 4.635 4.470 -0.002 0.000 0.275 154 S C 0.644 175.147 174.600 -0.162 0.000 1.299 154 S CA -0.442 57.734 58.200 -0.040 0.000 1.048 154 S CB 0.925 64.149 63.200 0.039 0.000 0.938 154 S HN 0.324 nan 8.310 nan 0.000 0.496 155 D N 0.917 121.190 120.400 -0.211 0.000 2.149 155 D HA -0.017 4.621 4.640 -0.002 0.000 0.201 155 D C -0.397 175.430 176.300 -0.788 0.000 0.972 155 D CA 1.540 55.250 54.000 -0.483 0.000 0.835 155 D CB 0.179 40.697 40.800 -0.469 0.000 0.966 155 D HN 0.501 nan 8.370 nan 0.000 0.476 156 Y N -0.505 119.580 120.300 -0.358 0.000 2.492 156 Y HA 0.366 4.914 4.550 -0.004 0.000 0.346 156 Y C -0.319 175.411 175.900 -0.282 0.000 0.997 156 Y CA -0.935 56.896 58.100 -0.448 0.000 1.025 156 Y CB 2.200 40.111 38.460 -0.915 0.000 1.263 156 Y HN -0.406 nan 8.280 nan 0.000 0.454 157 V N 4.675 124.571 119.914 -0.030 0.000 2.357 157 V HA 0.339 4.458 4.120 -0.002 0.000 0.284 157 V C -0.142 175.951 176.094 -0.002 0.000 1.018 157 V CA -0.851 61.478 62.300 0.048 0.000 0.841 157 V CB 1.201 33.014 31.823 -0.016 0.000 0.991 157 V HN 0.597 nan 8.190 nan 0.000 0.437 158 L N 5.016 126.237 121.223 -0.003 0.000 2.416 158 L HA 0.266 4.604 4.340 -0.002 0.000 0.272 158 L C 1.099 177.878 176.870 -0.152 0.000 1.161 158 L CA -0.119 54.598 54.840 -0.204 0.000 0.845 158 L CB 0.556 42.406 42.059 -0.348 0.000 1.119 158 L HN 0.784 nan 8.230 nan 0.000 0.464 159 E N 3.883 123.962 120.200 -0.201 0.000 2.438 159 E HA 0.108 4.457 4.350 -0.002 0.000 0.261 159 E C -2.439 174.210 176.600 0.081 0.000 1.103 159 E CA -1.630 54.750 56.400 -0.033 0.000 0.959 159 E CB -0.243 29.464 29.700 0.012 0.000 0.958 159 E HN 0.266 nan 8.360 nan 0.000 0.447 160 P HA 0.052 nan 4.420 nan 0.000 0.269 160 P C -0.434 176.993 177.300 0.211 0.000 1.209 160 P CA 0.030 63.210 63.100 0.134 0.000 0.776 160 P CB 0.373 32.107 31.700 0.056 0.000 0.876 161 I N 3.554 124.237 120.570 0.190 0.000 2.618 161 I HA 0.004 4.172 4.170 -0.002 0.000 0.284 161 I C 1.051 177.182 176.117 0.022 0.000 1.146 161 I CA 0.052 61.397 61.300 0.076 0.000 1.425 161 I CB -0.109 37.884 38.000 -0.013 0.000 1.383 161 I HN 0.389 nan 8.210 nan 0.000 0.562 162 R N 3.944 124.449 120.500 0.007 0.000 3.333 162 R HA -0.239 4.100 4.340 -0.002 0.000 0.256 162 R C 1.025 177.322 176.300 -0.004 0.000 1.010 162 R CA 0.681 56.781 56.100 -0.001 0.000 0.680 162 R CB -2.061 28.236 30.300 -0.006 0.000 1.102 162 R HN 0.900 nan 8.270 nan 0.000 0.440 163 A N 0.294 123.123 122.820 0.015 0.000 1.972 163 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 163 A C 1.851 179.434 177.584 -0.002 0.000 1.169 163 A CA 1.448 53.488 52.037 0.004 0.000 0.635 163 A CB 0.010 19.026 19.000 0.028 0.000 0.810 163 A HN 0.477 nan 8.150 nan 0.000 0.446 164 Q N -0.269 119.536 119.800 0.008 0.000 2.360 164 Q HA 0.208 4.547 4.340 -0.002 0.000 0.202 164 Q C 0.947 176.954 176.000 0.011 0.000 0.915 164 Q CA 0.310 56.119 55.803 0.009 0.000 0.943 164 Q CB 0.197 28.943 28.738 0.013 0.000 1.064 164 Q HN 0.506 nan 8.270 nan 0.000 0.511 165 S N 0.903 116.609 115.700 0.010 0.000 2.614 165 S HA 0.009 4.478 4.470 -0.002 0.000 0.265 165 S C 0.705 175.326 174.600 0.034 0.000 1.303 165 S CA -0.377 57.840 58.200 0.027 0.000 1.000 165 S CB 0.608 63.831 63.200 0.039 0.000 0.935 165 S HN 0.401 nan 8.310 nan 0.000 0.551 166 D N 0.823 121.264 120.400 0.068 0.000 2.355 166 D HA 0.052 4.691 4.640 -0.002 0.000 0.218 166 D C -0.040 176.356 176.300 0.160 0.000 1.004 166 D CA 0.384 54.438 54.000 0.090 0.000 0.880 166 D CB -0.235 40.620 40.800 0.090 0.000 0.911 166 D HN 0.322 nan 8.370 nan 0.000 0.528 167 F N 1.282 121.216 119.950 -0.027 0.000 2.605 167 F HA 0.316 4.842 4.527 -0.002 0.000 0.320 167 F C -0.973 174.771 175.800 -0.092 0.000 1.159 167 F CA -0.892 57.084 58.000 -0.039 0.000 0.999 167 F CB 1.510 40.517 39.000 0.012 0.000 1.258 167 F HN -0.155 nan 8.300 nan 0.000 0.464 168 N N 2.886 121.291 118.700 -0.491 0.000 2.390 168 N HA 0.062 4.801 4.740 -0.002 0.000 0.259 168 N C -1.296 173.929 175.510 -0.474 0.000 1.395 168 N CA -0.359 52.501 53.050 -0.317 0.000 0.852 168 N CB -0.506 37.853 38.487 -0.214 0.000 1.371 168 N HN 0.544 nan 8.380 nan 0.000 0.491 169 H N 1.658 120.367 119.070 -0.602 0.000 3.092 169 H HA 0.279 4.834 4.556 -0.002 0.000 0.263 169 H C 0.256 175.547 175.328 -0.062 0.000 1.611 169 H CA -0.193 55.626 56.048 -0.382 0.000 1.457 169 H CB 0.399 29.826 29.762 -0.557 0.000 1.731 169 H HN 0.203 nan 8.280 nan 0.000 0.532 170 L N 1.453 122.710 121.223 0.057 0.000 2.439 170 L HA 0.107 4.446 4.340 -0.002 0.000 0.261 170 L C 1.216 178.112 176.870 0.042 0.000 1.153 170 L CA -0.559 54.326 54.840 0.075 0.000 0.808 170 L CB 0.750 42.827 42.059 0.030 0.000 1.126 170 L HN 0.447 nan 8.230 nan 0.000 0.460 171 S N 0.552 116.272 115.700 0.034 0.000 2.580 171 S HA 0.011 4.480 4.470 -0.002 0.000 0.266 171 S C 0.908 175.497 174.600 -0.018 0.000 1.354 171 S CA -0.423 57.776 58.200 -0.000 0.000 1.008 171 S CB 1.250 64.452 63.200 0.002 0.000 0.898 171 S HN 0.476 nan 8.310 nan 0.000 0.555 172 V N 2.615 122.508 119.914 -0.034 0.000 2.626 172 V HA -0.103 4.015 4.120 -0.002 0.000 0.252 172 V C 2.617 178.686 176.094 -0.042 0.000 1.067 172 V CA 1.828 64.102 62.300 -0.044 0.000 1.081 172 V CB -0.800 30.990 31.823 -0.055 0.000 0.686 172 V HN 0.932 nan 8.190 nan 0.000 0.468 173 R N 0.249 120.731 120.500 -0.030 0.000 2.066 173 R HA -0.015 4.323 4.340 -0.002 0.000 0.232 173 R C 2.436 178.710 176.300 -0.043 0.000 1.131 173 R CA 1.484 57.562 56.100 -0.036 0.000 0.955 173 R CB -0.663 29.628 30.300 -0.015 0.000 0.851 173 R HN 0.559 nan 8.270 nan 0.000 0.432 174 A N 1.393 124.195 122.820 -0.029 0.000 1.873 174 A HA -0.064 4.254 4.320 -0.002 0.000 0.215 174 A C 2.397 179.953 177.584 -0.046 0.000 1.186 174 A CA 1.557 53.576 52.037 -0.030 0.000 0.616 174 A CB -0.745 18.249 19.000 -0.010 0.000 0.823 174 A HN 0.379 nan 8.150 nan 0.000 0.442 175 A N 0.060 122.856 122.820 -0.039 0.000 1.865 175 A HA 0.097 4.416 4.320 -0.002 0.000 0.217 175 A C 2.550 180.097 177.584 -0.061 0.000 1.191 175 A CA 2.413 54.425 52.037 -0.041 0.000 0.623 175 A CB -1.207 17.778 19.000 -0.025 0.000 0.826 175 A HN 1.131 nan 8.150 nan 0.000 0.444 176 A N -0.163 122.612 122.820 -0.074 0.000 1.883 176 A HA 0.068 4.386 4.320 -0.002 0.000 0.217 176 A C 2.543 180.040 177.584 -0.145 0.000 1.186 176 A CA 2.525 54.497 52.037 -0.107 0.000 0.624 176 A CB -1.167 17.753 19.000 -0.134 0.000 0.822 176 A HN 1.181 nan 8.150 nan 0.000 0.444 177 A N -0.216 122.527 122.820 -0.129 0.000 1.883 177 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 177 A C 2.162 179.630 177.584 -0.194 0.000 1.186 177 A CA 1.717 53.669 52.037 -0.142 0.000 0.624 177 A CB -0.625 18.331 19.000 -0.075 0.000 0.822 177 A HN 0.519 nan 8.150 nan 0.000 0.444 178 I N -0.654 119.820 120.570 -0.160 0.000 2.202 178 I HA -0.216 3.952 4.170 -0.002 0.000 0.242 178 I C 2.322 178.283 176.117 -0.260 0.000 1.091 178 I CA 1.178 62.357 61.300 -0.201 0.000 1.368 178 I CB -0.332 37.559 38.000 -0.181 0.000 1.058 178 I HN 0.287 nan 8.210 nan 0.000 0.410 179 I N 0.792 121.260 120.570 -0.170 0.000 2.118 179 I HA -0.347 3.821 4.170 -0.002 0.000 0.241 179 I C 2.458 178.505 176.117 -0.117 0.000 1.070 179 I CA 1.868 63.152 61.300 -0.027 0.000 1.327 179 I CB -0.304 37.758 38.000 0.102 0.000 1.034 179 I HN 0.154 nan 8.210 nan 0.000 0.405 180 I N 0.275 120.691 120.570 -0.256 0.000 2.226 180 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 180 I C 2.216 177.951 176.117 -0.635 0.000 1.100 180 I CA 1.656 62.695 61.300 -0.434 0.000 1.374 180 I CB -0.425 37.267 38.000 -0.514 0.000 1.057 180 I HN 0.266 nan 8.210 nan 0.000 0.413 181 D N 0.846 120.852 120.400 -0.656 0.000 2.117 181 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 181 D C 2.353 178.525 176.300 -0.214 0.000 0.987 181 D CA 1.418 55.156 54.000 -0.437 0.000 0.829 181 D CB 0.079 40.759 40.800 -0.201 0.000 0.961 181 D HN 0.123 nan 8.370 nan 0.000 0.460 182 R N -0.530 119.835 120.500 -0.225 0.000 2.092 182 R HA -0.020 4.318 4.340 -0.002 0.000 0.231 182 R C 2.374 178.652 176.300 -0.036 0.000 1.119 182 R CA 0.815 56.818 56.100 -0.162 0.000 0.970 182 R CB -0.168 29.907 30.300 -0.374 0.000 0.864 182 R HN 0.314 nan 8.270 nan 0.000 0.440 183 L N -0.138 121.063 121.223 -0.037 0.000 2.162 183 L HA -0.039 4.300 4.340 -0.002 0.000 0.205 183 L C 1.960 178.785 176.870 -0.076 0.000 1.086 183 L CA 0.592 55.413 54.840 -0.031 0.000 0.778 183 L CB -0.064 41.954 42.059 -0.069 0.000 0.928 183 L HN 0.133 nan 8.230 nan 0.000 0.446 184 I N -1.096 119.408 120.570 -0.111 0.000 2.947 184 I HA 0.228 4.397 4.170 -0.002 0.000 0.263 184 I C 1.657 177.766 176.117 -0.014 0.000 1.130 184 I CA 1.068 62.331 61.300 -0.061 0.000 1.448 184 I CB -1.537 36.454 38.000 -0.014 0.000 1.222 184 I HN 0.283 nan 8.210 nan 0.000 0.453 185 G N 2.472 111.299 108.800 0.045 0.000 2.574 185 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.282 185 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.282 185 G C 0.305 175.209 174.900 0.006 0.000 1.257 185 G CA 0.097 45.246 45.100 0.083 0.000 0.956 185 G HN 0.383 nan 8.290 nan 0.000 0.560 186 E N 2.144 122.310 120.200 -0.056 0.000 2.320 186 E HA 0.156 4.504 4.350 -0.002 0.000 0.234 186 E C 0.262 176.724 176.600 -0.231 0.000 1.290 186 E CA 0.009 56.328 56.400 -0.135 0.000 1.545 186 E CB -0.659 29.077 29.700 0.061 0.000 1.379 186 E HN 0.426 nan 8.360 nan 0.000 0.437 187 N N 0.303 118.783 118.700 -0.366 0.000 2.419 187 N HA 0.331 5.070 4.740 -0.002 0.000 0.277 187 N C -0.865 174.378 175.510 -0.444 0.000 1.006 187 N CA -0.305 52.596 53.050 -0.248 0.000 0.923 187 N CB 0.898 39.317 38.487 -0.113 0.000 1.140 187 N HN -0.001 nan 8.380 nan 0.000 0.488 188 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 188 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 188 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 188 Y CB 0.000 38.442 38.460 -0.030 0.000 1.050 188 Y HN 0.000 nan 8.280 nan 0.000 0.758