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 3h1s_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFELPKLPYA VDALESTISK ETIEYHYGKH HQTYVTNLNN LVEGTEHDGR DATA SEQUENCE NLEEIVKTSN GGIFNNAAQV FNHTFYWNCL TPNKTEASSQ LKAALIETFG DATA SEQUENCE SVENFKEQFS KAAIATFGSG WAWLVKNTEG KLEIVTTSNA GCPLTENKKP DATA SEQUENCE LLTFDVWEHA YYIDYRNARP KYVEALWDIV NWQFVSEQFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.493 176.600 -0.179 0.000 0.988 2 K CA 0.000 56.202 56.287 -0.141 0.000 0.838 2 K CB 0.000 32.355 32.500 -0.241 0.000 1.064 3 F N 3.043 123.005 119.950 0.021 0.000 2.484 3 F HA 0.273 4.817 4.527 0.029 0.000 0.360 3 F C 0.387 176.187 175.800 -0.001 0.000 1.101 3 F CA 0.402 58.414 58.000 0.021 0.000 1.251 3 F CB 0.756 39.777 39.000 0.034 0.000 1.132 3 F HN -0.066 nan 8.300 nan 0.000 0.570 4 E N 2.070 122.380 120.200 0.182 0.000 2.238 4 E HA 0.335 4.708 4.350 0.039 0.000 0.267 4 E C -1.242 175.368 176.600 0.017 0.000 0.887 4 E CA -1.382 55.058 56.400 0.066 0.000 0.769 4 E CB 2.347 32.066 29.700 0.032 0.000 1.187 4 E HN 0.372 nan 8.360 nan 0.000 0.416 5 L N 4.874 126.050 121.223 -0.079 0.000 2.584 5 L HA 0.109 4.472 4.340 0.039 0.000 0.272 5 L C -2.223 174.599 176.870 -0.081 0.000 1.195 5 L CA -0.617 54.098 54.840 -0.207 0.000 0.920 5 L CB -0.023 41.831 42.059 -0.341 0.000 1.173 5 L HN 0.336 nan 8.230 nan 0.000 0.489 6 P HA 0.174 nan 4.420 nan 0.000 0.281 6 P C -1.200 176.153 177.300 0.088 0.000 1.249 6 P CA -0.733 62.395 63.100 0.047 0.000 0.810 6 P CB 0.587 32.336 31.700 0.082 0.000 1.008 7 K N 1.545 121.954 120.400 0.015 0.000 2.448 7 K HA 0.092 4.435 4.320 0.039 0.000 0.278 7 K C 0.061 176.524 176.600 -0.229 0.000 1.009 7 K CA -0.412 55.840 56.287 -0.058 0.000 0.995 7 K CB -0.019 32.431 32.500 -0.084 0.000 0.917 7 K HN 0.312 nan 8.250 nan 0.000 0.481 8 L N 6.743 127.655 121.223 -0.518 0.000 2.485 8 L HA 0.105 4.468 4.340 0.039 0.000 0.275 8 L C -1.824 174.595 176.870 -0.752 0.000 1.207 8 L CA -0.934 53.370 54.840 -0.893 0.000 0.855 8 L CB 0.763 42.080 42.059 -1.237 0.000 1.114 8 L HN 0.654 nan 8.230 nan 0.000 0.485 9 P HA 0.076 nan 4.420 nan 0.000 0.249 9 P C -1.761 175.221 177.300 -0.530 0.000 1.241 9 P CA 0.537 63.232 63.100 -0.674 0.000 0.781 9 P CB -0.062 31.313 31.700 -0.541 0.000 1.088 10 Y N -4.021 116.166 120.300 -0.189 0.000 2.750 10 Y HA 0.701 5.275 4.550 0.041 0.000 0.335 10 Y C -0.379 175.413 175.900 -0.180 0.000 1.252 10 Y CA -2.878 55.131 58.100 -0.151 0.000 1.064 10 Y CB -0.020 38.363 38.460 -0.127 0.000 1.321 10 Y HN -0.237 nan 8.280 nan 0.000 0.451 11 A N 0.737 123.618 122.820 0.102 0.000 2.406 11 A HA 0.455 4.798 4.320 0.039 0.000 0.243 11 A C 1.274 178.879 177.584 0.036 0.000 1.082 11 A CA 0.060 52.105 52.037 0.014 0.000 0.786 11 A CB 0.010 19.012 19.000 0.004 0.000 1.029 11 A HN 1.513 nan 8.150 nan 0.000 0.495 12 V N -1.087 118.809 119.914 -0.031 0.000 2.594 12 V HA -0.133 4.010 4.120 0.039 0.000 0.253 12 V C 1.114 177.206 176.094 -0.003 0.000 1.069 12 V CA 2.239 64.516 62.300 -0.039 0.000 1.082 12 V CB -1.012 30.783 31.823 -0.047 0.000 0.680 12 V HN 0.871 nan 8.190 nan 0.000 0.469 13 D N 0.357 120.755 120.400 -0.004 0.000 2.368 13 D HA 0.309 4.972 4.640 0.039 0.000 0.218 13 D C 1.601 177.886 176.300 -0.026 0.000 1.112 13 D CA 0.619 54.615 54.000 -0.006 0.000 0.834 13 D CB 0.464 41.262 40.800 -0.004 0.000 0.953 13 D HN 0.478 nan 8.370 nan 0.000 0.505 14 A N 0.411 123.206 122.820 -0.042 0.000 2.066 14 A HA 0.085 4.428 4.320 0.039 0.000 0.218 14 A C 1.984 179.472 177.584 -0.160 0.000 1.157 14 A CA 0.482 52.466 52.037 -0.089 0.000 0.670 14 A CB -0.449 18.505 19.000 -0.077 0.000 0.804 14 A HN 0.336 nan 8.150 nan 0.000 0.453 15 L N 0.033 121.148 121.223 -0.180 0.000 2.607 15 L HA 0.107 4.470 4.340 0.039 0.000 0.228 15 L C -0.027 176.807 176.870 -0.059 0.000 1.123 15 L CA -0.189 54.547 54.840 -0.174 0.000 0.890 15 L CB -0.262 41.672 42.059 -0.208 0.000 1.103 15 L HN 0.392 nan 8.230 nan 0.000 0.468 16 E N 0.303 120.483 120.200 -0.034 0.000 2.384 16 E HA -0.051 4.322 4.350 0.039 0.000 0.266 16 E C 0.572 177.166 176.600 -0.011 0.000 1.012 16 E CA -0.024 56.371 56.400 -0.007 0.000 0.901 16 E CB 1.307 31.003 29.700 -0.005 0.000 0.967 16 E HN -0.072 nan 8.360 nan 0.000 0.435 17 S N 1.862 117.565 115.700 0.004 0.000 2.557 17 S HA 0.001 4.495 4.470 0.039 0.000 0.223 17 S C 1.282 175.907 174.600 0.042 0.000 0.969 17 S CA 0.058 58.265 58.200 0.011 0.000 0.927 17 S CB 0.229 63.434 63.200 0.007 0.000 0.806 17 S HN 0.470 nan 8.310 nan 0.000 0.489 18 T N 1.756 116.349 114.554 0.064 0.000 2.770 18 T HA 0.222 4.595 4.350 0.039 0.000 0.263 18 T C 0.571 175.413 174.700 0.237 0.000 1.039 18 T CA 0.866 63.050 62.100 0.141 0.000 1.142 18 T CB 0.006 68.905 68.868 0.052 0.000 0.868 18 T HN 0.323 nan 8.240 nan 0.000 0.435 19 I N 1.730 122.397 120.570 0.161 0.000 2.466 19 I HA 0.299 4.493 4.170 0.039 0.000 0.289 19 I C 0.093 176.288 176.117 0.130 0.000 1.026 19 I CA -0.884 60.548 61.300 0.219 0.000 1.078 19 I CB 2.075 40.237 38.000 0.270 0.000 1.249 19 I HN 0.157 nan 8.210 nan 0.000 0.429 20 S N 4.836 120.607 115.700 0.119 0.000 2.603 20 S HA 0.169 4.662 4.470 0.039 0.000 0.268 20 S C 1.070 175.732 174.600 0.104 0.000 1.317 20 S CA -0.498 57.749 58.200 0.078 0.000 1.012 20 S CB 1.514 64.745 63.200 0.052 0.000 0.926 20 S HN 0.822 nan 8.310 nan 0.000 0.539 21 K N 0.743 121.186 120.400 0.072 0.000 2.152 21 K HA -0.198 4.145 4.320 0.039 0.000 0.206 21 K C 1.993 178.657 176.600 0.108 0.000 1.048 21 K CA 1.752 58.080 56.287 0.069 0.000 0.933 21 K CB -0.275 32.247 32.500 0.037 0.000 0.721 21 K HN 0.837 nan 8.250 nan 0.000 0.447 22 E N -0.230 120.048 120.200 0.129 0.000 2.051 22 E HA -0.160 4.213 4.350 0.039 0.000 0.192 22 E C 1.587 178.375 176.600 0.312 0.000 0.991 22 E CA 1.775 58.300 56.400 0.208 0.000 0.799 22 E CB -0.002 29.813 29.700 0.191 0.000 0.748 22 E HN 0.331 nan 8.360 nan 0.000 0.449 23 T N 1.684 116.396 114.554 0.263 0.000 2.684 23 T HA -0.151 4.222 4.350 0.039 0.000 0.267 23 T C 1.835 176.782 174.700 0.412 0.000 1.036 23 T CA 1.245 63.545 62.100 0.333 0.000 1.148 23 T CB -0.125 68.924 68.868 0.303 0.000 0.863 23 T HN 0.161 nan 8.240 nan 0.000 0.436 24 I N 1.587 122.344 120.570 0.311 0.000 2.194 24 I HA -0.162 4.032 4.170 0.039 0.000 0.246 24 I C 2.387 178.640 176.117 0.227 0.000 1.093 24 I CA 1.543 62.984 61.300 0.235 0.000 1.355 24 I CB -1.271 36.765 38.000 0.061 0.000 1.046 24 I HN 0.434 nan 8.210 nan 0.000 0.413 25 E N -0.248 120.053 120.200 0.168 0.000 2.051 25 E HA -0.226 4.147 4.350 0.039 0.000 0.192 25 E C 2.307 178.919 176.600 0.019 0.000 0.991 25 E CA 1.400 57.831 56.400 0.052 0.000 0.799 25 E CB -0.212 29.450 29.700 -0.062 0.000 0.748 25 E HN 0.487 nan 8.360 nan 0.000 0.449 26 Y N -0.260 120.138 120.300 0.163 0.000 2.184 26 Y HA -0.164 4.409 4.550 0.038 0.000 0.290 26 Y C 2.398 178.504 175.900 0.343 0.000 1.129 26 Y CA 1.649 59.856 58.100 0.179 0.000 1.144 26 Y CB -0.483 38.079 38.460 0.169 0.000 0.995 26 Y HN 0.202 nan 8.280 nan 0.000 0.513 27 H N -1.817 117.529 119.070 0.460 0.000 2.276 27 H HA -0.252 4.327 4.556 0.040 0.000 0.301 27 H C 2.075 177.700 175.328 0.496 0.000 1.073 27 H CA 1.693 58.007 56.048 0.443 0.000 1.311 27 H CB -0.234 29.883 29.762 0.593 0.000 1.379 27 H HN 0.376 nan 8.280 nan 0.000 0.494 28 Y N 0.388 120.933 120.300 0.409 0.000 2.176 28 Y HA 0.025 4.597 4.550 0.037 0.000 0.291 28 Y C 2.560 178.523 175.900 0.104 0.000 1.122 28 Y CA 1.495 59.712 58.100 0.195 0.000 1.128 28 Y CB -0.572 37.666 38.460 -0.370 0.000 1.005 28 Y HN 0.193 nan 8.280 nan 0.000 0.509 29 G N -0.236 108.583 108.800 0.033 0.000 2.484 29 G HA2 -0.100 3.883 3.960 0.039 0.000 0.218 29 G HA3 -0.100 3.883 3.960 0.039 0.000 0.218 29 G C 1.430 176.232 174.900 -0.162 0.000 1.130 29 G CA 0.805 45.828 45.100 -0.129 0.000 0.784 29 G HN 0.400 nan 8.290 nan 0.000 0.543 30 K N -1.356 118.989 120.400 -0.092 0.000 2.353 30 K HA 0.200 4.543 4.320 0.039 0.000 0.206 30 K C 1.979 178.454 176.600 -0.208 0.000 1.191 30 K CA -0.231 55.961 56.287 -0.159 0.000 0.897 30 K CB -0.111 32.292 32.500 -0.162 0.000 1.283 30 K HN 0.135 nan 8.250 nan 0.000 0.477 31 H N 0.696 119.670 119.070 -0.159 0.000 2.261 31 H HA -0.107 4.472 4.556 0.038 0.000 0.301 31 H C 2.268 177.398 175.328 -0.330 0.000 1.067 31 H CA 1.732 57.569 56.048 -0.352 0.000 1.297 31 H CB -0.160 29.345 29.762 -0.428 0.000 1.377 31 H HN 0.210 nan 8.280 nan 0.000 0.492 32 H N 1.274 120.276 119.070 -0.114 0.000 2.319 32 H HA -0.156 4.422 4.556 0.037 0.000 0.297 32 H C 2.351 177.621 175.328 -0.097 0.000 1.097 32 H CA 2.151 58.151 56.048 -0.080 0.000 1.285 32 H CB -0.154 29.607 29.762 -0.002 0.000 1.368 32 H HN 0.269 nan 8.280 nan 0.000 0.495 33 Q N -0.400 119.320 119.800 -0.133 0.000 2.170 33 Q HA -0.087 4.277 4.340 0.039 0.000 0.203 33 Q C 2.201 178.122 176.000 -0.131 0.000 0.976 33 Q CA 2.110 57.798 55.803 -0.193 0.000 0.858 33 Q CB -0.355 28.244 28.738 -0.233 0.000 0.907 33 Q HN 0.412 nan 8.270 nan 0.000 0.433 34 T N -0.267 114.171 114.554 -0.193 0.000 2.857 34 T HA -0.090 4.284 4.350 0.039 0.000 0.266 34 T C 0.936 175.552 174.700 -0.141 0.000 1.048 34 T CA 1.216 63.182 62.100 -0.223 0.000 1.139 34 T CB -0.329 68.323 68.868 -0.360 0.000 0.874 34 T HN 0.333 nan 8.240 nan 0.000 0.455 35 Y N 1.117 121.405 120.300 -0.020 0.000 2.181 35 Y HA -0.074 4.499 4.550 0.039 0.000 0.288 35 Y C 2.557 178.450 175.900 -0.011 0.000 1.146 35 Y CA 0.002 58.104 58.100 0.002 0.000 1.164 35 Y CB -1.168 37.316 38.460 0.040 0.000 0.982 35 Y HN -0.001 nan 8.280 nan 0.000 0.515 36 V N -0.644 119.351 119.914 0.135 0.000 2.255 36 V HA -0.331 3.812 4.120 0.039 0.000 0.247 36 V C 2.252 178.379 176.094 0.055 0.000 1.051 36 V CA 2.472 64.807 62.300 0.058 0.000 1.018 36 V CB -1.188 30.634 31.823 -0.002 0.000 0.641 36 V HN 0.428 nan 8.190 nan 0.000 0.445 37 T N 0.406 114.972 114.554 0.021 0.000 2.652 37 T HA -0.202 4.171 4.350 0.039 0.000 0.267 37 T C 1.848 176.571 174.700 0.038 0.000 1.039 37 T CA 1.848 63.959 62.100 0.018 0.000 1.153 37 T CB -0.453 68.402 68.868 -0.022 0.000 0.863 37 T HN 0.421 nan 8.240 nan 0.000 0.428 38 N N 1.199 119.920 118.700 0.035 0.000 2.104 38 N HA -0.061 4.703 4.740 0.039 0.000 0.190 38 N C 1.744 177.294 175.510 0.067 0.000 1.024 38 N CA 0.718 53.799 53.050 0.051 0.000 0.853 38 N CB -0.751 37.774 38.487 0.063 0.000 1.008 38 N HN 0.215 nan 8.380 nan 0.000 0.424 39 L N 1.707 122.969 121.223 0.065 0.000 1.989 39 L HA -0.118 4.245 4.340 0.039 0.000 0.211 39 L C 1.667 178.601 176.870 0.107 0.000 1.071 39 L CA 1.719 56.584 54.840 0.041 0.000 0.749 39 L CB -0.902 41.118 42.059 -0.065 0.000 0.890 39 L HN 0.098 nan 8.230 nan 0.000 0.431 40 N N 0.319 119.109 118.700 0.150 0.000 2.061 40 N HA -0.211 4.552 4.740 0.039 0.000 0.193 40 N C 1.584 177.168 175.510 0.124 0.000 1.030 40 N CA 1.726 54.890 53.050 0.190 0.000 0.856 40 N CB -0.750 37.831 38.487 0.156 0.000 1.023 40 N HN 0.448 nan 8.380 nan 0.000 0.424 41 N N 0.982 119.735 118.700 0.088 0.000 2.149 41 N HA -0.094 4.670 4.740 0.039 0.000 0.188 41 N C 1.871 177.427 175.510 0.077 0.000 1.019 41 N CA 0.619 53.710 53.050 0.069 0.000 0.857 41 N CB -0.479 38.039 38.487 0.051 0.000 0.997 41 N HN 0.312 nan 8.380 nan 0.000 0.426 42 L N -0.207 121.067 121.223 0.085 0.000 2.179 42 L HA 0.025 4.388 4.340 0.039 0.000 0.208 42 L C 1.917 178.854 176.870 0.112 0.000 1.096 42 L CA 0.390 55.283 54.840 0.088 0.000 0.779 42 L CB -0.074 42.033 42.059 0.080 0.000 0.922 42 L HN -0.019 nan 8.230 nan 0.000 0.443 43 V N -0.591 119.405 119.914 0.136 0.000 2.667 43 V HA -0.135 4.009 4.120 0.039 0.000 0.252 43 V C 1.293 177.477 176.094 0.149 0.000 1.065 43 V CA 0.584 62.993 62.300 0.183 0.000 1.083 43 V CB -0.319 31.653 31.823 0.248 0.000 0.692 43 V HN 0.345 nan 8.190 nan 0.000 0.468 44 E N 0.085 120.353 120.200 0.114 0.000 2.465 44 E HA 0.232 4.605 4.350 0.039 0.000 0.260 44 E C 1.248 177.890 176.600 0.069 0.000 0.980 44 E CA 0.702 57.151 56.400 0.081 0.000 0.927 44 E CB 0.310 30.049 29.700 0.064 0.000 0.934 44 E HN 0.464 nan 8.360 nan 0.000 0.459 45 G N 3.162 111.995 108.800 0.054 0.000 2.148 45 G HA2 -0.295 3.689 3.960 0.039 0.000 0.254 45 G HA3 -0.295 3.689 3.960 0.039 0.000 0.254 45 G C 0.336 175.262 174.900 0.043 0.000 0.981 45 G CA 0.791 45.916 45.100 0.042 0.000 0.670 45 G HN 0.723 nan 8.290 nan 0.000 0.528 46 T N -3.426 111.163 114.554 0.059 0.000 2.905 46 T HA 0.672 5.046 4.350 0.039 0.000 0.283 46 T C 1.095 175.795 174.700 -0.000 0.000 1.031 46 T CA 0.345 62.474 62.100 0.048 0.000 1.002 46 T CB 1.492 70.433 68.868 0.122 0.000 1.200 46 T HN 0.100 nan 8.240 nan 0.000 0.560 47 E N -0.354 119.783 120.200 -0.105 0.000 2.208 47 E HA -0.083 4.290 4.350 0.039 0.000 0.193 47 E C 1.617 178.105 176.600 -0.187 0.000 0.988 47 E CA 0.933 57.224 56.400 -0.181 0.000 0.828 47 E CB -0.275 29.254 29.700 -0.285 0.000 0.763 47 E HN 0.599 nan 8.360 nan 0.000 0.478 48 H N 0.492 119.604 119.070 0.070 0.000 2.563 48 H HA 0.029 4.604 4.556 0.032 0.000 0.272 48 H C 0.155 175.549 175.328 0.111 0.000 1.005 48 H CA 0.550 56.656 56.048 0.097 0.000 1.171 48 H CB -0.170 29.660 29.762 0.113 0.000 1.351 48 H HN 0.107 nan 8.280 nan 0.000 0.602 49 D N 0.705 121.194 120.400 0.148 0.000 2.401 49 D HA 0.112 4.776 4.640 0.039 0.000 0.254 49 D C 0.906 177.243 176.300 0.062 0.000 1.192 49 D CA 0.549 54.614 54.000 0.109 0.000 0.885 49 D CB 0.199 41.040 40.800 0.069 0.000 1.147 49 D HN 0.516 nan 8.370 nan 0.000 0.478 50 G N 3.672 112.488 108.800 0.028 0.000 2.350 50 G HA2 -0.293 3.690 3.960 0.039 0.000 0.298 50 G HA3 -0.293 3.690 3.960 0.039 0.000 0.298 50 G C 0.329 175.250 174.900 0.035 0.000 1.037 50 G CA 0.490 45.579 45.100 -0.017 0.000 1.074 50 G HN 0.642 nan 8.290 nan 0.000 0.511 51 R N -0.601 119.962 120.500 0.106 0.000 2.888 51 R HA 0.539 4.903 4.340 0.039 0.000 0.266 51 R C 0.596 177.025 176.300 0.215 0.000 1.020 51 R CA -0.519 55.671 56.100 0.151 0.000 0.963 51 R CB 0.796 31.223 30.300 0.212 0.000 1.197 51 R HN 0.426 nan 8.270 nan 0.000 0.481 52 N N 1.420 120.239 118.700 0.198 0.000 2.408 52 N HA -0.021 4.743 4.740 0.039 0.000 0.260 52 N C 0.602 176.306 175.510 0.324 0.000 1.242 52 N CA -0.371 52.829 53.050 0.251 0.000 0.959 52 N CB 0.472 39.059 38.487 0.166 0.000 1.201 52 N HN 0.530 nan 8.380 nan 0.000 0.511 53 L N 0.271 121.711 121.223 0.361 0.000 2.017 53 L HA -0.035 4.328 4.340 0.039 0.000 0.208 53 L C 1.901 178.811 176.870 0.067 0.000 1.073 53 L CA 1.811 56.747 54.840 0.159 0.000 0.745 53 L CB -0.896 41.258 42.059 0.159 0.000 0.894 53 L HN 0.732 nan 8.230 nan 0.000 0.432 54 E N -0.669 119.589 120.200 0.095 0.000 2.153 54 E HA -0.243 4.131 4.350 0.039 0.000 0.194 54 E C 2.010 178.592 176.600 -0.030 0.000 0.988 54 E CA 1.367 57.752 56.400 -0.025 0.000 0.811 54 E CB -0.129 29.575 29.700 0.007 0.000 0.746 54 E HN 0.642 nan 8.360 nan 0.000 0.466 55 E N 0.621 120.848 120.200 0.044 0.000 2.106 55 E HA -0.130 4.243 4.350 0.039 0.000 0.192 55 E C 2.129 178.776 176.600 0.079 0.000 0.984 55 E CA 0.614 57.051 56.400 0.063 0.000 0.806 55 E CB -0.003 29.757 29.700 0.099 0.000 0.750 55 E HN 0.271 nan 8.360 nan 0.000 0.458 56 I N 0.481 121.093 120.570 0.069 0.000 2.252 56 I HA -0.233 3.960 4.170 0.039 0.000 0.245 56 I C 2.283 178.365 176.117 -0.057 0.000 1.102 56 I CA 0.683 61.971 61.300 -0.020 0.000 1.385 56 I CB -0.168 37.776 38.000 -0.093 0.000 1.064 56 I HN -0.007 nan 8.210 nan 0.000 0.414 57 V N 0.947 120.819 119.914 -0.070 0.000 2.407 57 V HA -0.267 3.876 4.120 0.039 0.000 0.248 57 V C 2.290 178.434 176.094 0.082 0.000 1.055 57 V CA 1.804 64.073 62.300 -0.052 0.000 1.049 57 V CB -0.629 31.052 31.823 -0.238 0.000 0.662 57 V HN 0.389 nan 8.190 nan 0.000 0.455 58 K N -0.051 120.349 120.400 -0.001 0.000 2.366 58 K HA -0.032 4.311 4.320 0.039 0.000 0.198 58 K C 1.536 178.150 176.600 0.025 0.000 1.044 58 K CA 1.473 57.756 56.287 -0.006 0.000 0.973 58 K CB 0.024 32.502 32.500 -0.037 0.000 0.767 58 K HN 0.690 nan 8.250 nan 0.000 0.475 59 T N -2.739 111.857 114.554 0.069 0.000 3.209 59 T HA 0.117 4.490 4.350 0.039 0.000 0.295 59 T C 0.135 174.936 174.700 0.169 0.000 0.977 59 T CA -0.625 61.542 62.100 0.112 0.000 0.922 59 T CB 0.269 69.235 68.868 0.164 0.000 1.152 59 T HN 0.011 nan 8.240 nan 0.000 0.527 60 S N 1.859 117.617 115.700 0.097 0.000 2.648 60 S HA 0.846 5.339 4.470 0.039 0.000 0.305 60 S C -0.714 173.936 174.600 0.082 0.000 1.094 60 S CA -0.809 57.430 58.200 0.064 0.000 0.983 60 S CB 2.049 65.153 63.200 -0.158 0.000 1.101 60 S HN 0.574 nan 8.310 nan 0.000 0.514 61 N N -0.488 118.263 118.700 0.085 0.000 3.038 61 N HA 0.703 5.467 4.740 0.039 0.000 0.307 61 N C 0.703 176.288 175.510 0.125 0.000 1.441 61 N CA -0.036 53.039 53.050 0.041 0.000 0.772 61 N CB 0.091 38.569 38.487 -0.014 0.000 1.651 61 N HN 1.329 nan 8.380 nan 0.000 0.593 62 G N -0.398 108.467 108.800 0.108 0.000 2.614 62 G HA2 -0.295 3.688 3.960 0.039 0.000 0.303 62 G HA3 -0.295 3.688 3.960 0.039 0.000 0.303 62 G C 0.993 175.998 174.900 0.175 0.000 1.270 62 G CA 1.402 46.580 45.100 0.129 0.000 0.988 62 G HN 1.234 nan 8.290 nan 0.000 0.551 63 G N -0.490 108.390 108.800 0.133 0.000 2.442 63 G HA2 -0.032 3.951 3.960 0.039 0.000 0.219 63 G HA3 -0.032 3.951 3.960 0.039 0.000 0.219 63 G C 1.894 176.856 174.900 0.103 0.000 1.141 63 G CA 1.576 46.751 45.100 0.125 0.000 0.763 63 G HN 0.746 nan 8.290 nan 0.000 0.554 64 I N -0.551 120.071 120.570 0.087 0.000 2.202 64 I HA -0.072 4.121 4.170 0.039 0.000 0.242 64 I C 2.393 178.505 176.117 -0.008 0.000 1.091 64 I CA 0.866 62.178 61.300 0.020 0.000 1.368 64 I CB -0.255 37.724 38.000 -0.036 0.000 1.058 64 I HN 0.201 nan 8.210 nan 0.000 0.410 65 F N 2.398 122.309 119.950 -0.065 0.000 2.069 65 F HA -0.283 4.265 4.527 0.036 0.000 0.298 65 F C 2.348 178.129 175.800 -0.032 0.000 1.113 65 F CA 1.837 59.796 58.000 -0.068 0.000 1.214 65 F CB -0.497 38.476 39.000 -0.045 0.000 0.978 65 F HN 0.067 nan 8.300 nan 0.000 0.474 66 N N 0.904 119.611 118.700 0.013 0.000 2.061 66 N HA -0.233 4.530 4.740 0.039 0.000 0.193 66 N C 1.462 176.876 175.510 -0.160 0.000 1.030 66 N CA 2.041 55.069 53.050 -0.037 0.000 0.856 66 N CB -0.901 37.694 38.487 0.180 0.000 1.023 66 N HN 0.466 nan 8.380 nan 0.000 0.424 67 N N 0.301 118.964 118.700 -0.061 0.000 2.171 67 N HA 0.036 4.799 4.740 0.039 0.000 0.184 67 N C 1.737 177.152 175.510 -0.157 0.000 1.021 67 N CA 1.141 54.183 53.050 -0.012 0.000 0.854 67 N CB -0.133 38.405 38.487 0.085 0.000 0.994 67 N HN 0.223 nan 8.380 nan 0.000 0.426 68 A N 0.957 123.635 122.820 -0.237 0.000 1.877 68 A HA 0.004 4.348 4.320 0.039 0.000 0.216 68 A C 2.278 179.676 177.584 -0.310 0.000 1.186 68 A CA 1.772 53.633 52.037 -0.293 0.000 0.620 68 A CB -1.075 17.745 19.000 -0.301 0.000 0.822 68 A HN 0.324 nan 8.150 nan 0.000 0.443 69 A N -1.272 121.229 122.820 -0.532 0.000 1.902 69 A HA -0.176 4.167 4.320 0.039 0.000 0.217 69 A C 2.118 179.502 177.584 -0.334 0.000 1.181 69 A CA 1.642 53.353 52.037 -0.543 0.000 0.623 69 A CB -0.482 17.902 19.000 -1.028 0.000 0.818 69 A HN 0.497 nan 8.150 nan 0.000 0.443 70 Q N -0.249 119.312 119.800 -0.398 0.000 2.124 70 Q HA -0.103 4.260 4.340 0.039 0.000 0.202 70 Q C 2.332 178.249 176.000 -0.138 0.000 0.977 70 Q CA 1.498 57.041 55.803 -0.433 0.000 0.850 70 Q CB -0.715 27.276 28.738 -1.246 0.000 0.901 70 Q HN 0.502 nan 8.270 nan 0.000 0.429 71 V N 0.774 120.651 119.914 -0.062 0.000 2.261 71 V HA -0.246 3.897 4.120 0.039 0.000 0.246 71 V C 2.048 178.259 176.094 0.194 0.000 1.047 71 V CA 1.940 64.355 62.300 0.191 0.000 1.015 71 V CB -0.763 31.117 31.823 0.095 0.000 0.642 71 V HN 0.253 nan 8.190 nan 0.000 0.446 72 F N 1.705 121.626 119.950 -0.049 0.000 2.134 72 F HA -0.193 4.353 4.527 0.031 0.000 0.299 72 F C 2.316 178.102 175.800 -0.024 0.000 1.097 72 F CA 2.025 60.019 58.000 -0.011 0.000 1.264 72 F CB -0.312 38.635 39.000 -0.087 0.000 1.001 72 F HN 0.189 nan 8.300 nan 0.000 0.479 73 N N -0.097 118.568 118.700 -0.058 0.000 2.120 73 N HA -0.181 4.582 4.740 0.039 0.000 0.188 73 N C 1.610 176.795 175.510 -0.541 0.000 1.024 73 N CA 1.915 54.683 53.050 -0.470 0.000 0.852 73 N CB -0.828 36.940 38.487 -1.198 0.000 1.003 73 N HN 0.468 nan 8.380 nan 0.000 0.424 74 H N -0.362 118.482 119.070 -0.376 0.000 2.363 74 H HA 0.068 4.646 4.556 0.037 0.000 0.301 74 H C 1.899 176.980 175.328 -0.412 0.000 1.074 74 H CA 1.667 57.411 56.048 -0.506 0.000 1.354 74 H CB -0.261 28.938 29.762 -0.938 0.000 1.397 74 H HN 0.133 nan 8.280 nan 0.000 0.516 75 T N 0.518 115.123 114.554 0.086 0.000 2.720 75 T HA -0.200 4.174 4.350 0.039 0.000 0.268 75 T C 1.713 176.419 174.700 0.010 0.000 1.037 75 T CA 1.362 63.626 62.100 0.274 0.000 1.144 75 T CB -0.497 68.507 68.868 0.226 0.000 0.864 75 T HN 0.213 nan 8.240 nan 0.000 0.444 76 F N 0.669 120.464 119.950 -0.259 0.000 2.095 76 F HA -0.153 4.394 4.527 0.033 0.000 0.298 76 F C 2.215 177.971 175.800 -0.072 0.000 1.104 76 F CA 1.301 59.198 58.000 -0.173 0.000 1.232 76 F CB -0.488 38.391 39.000 -0.201 0.000 0.987 76 F HN 0.166 nan 8.300 nan 0.000 0.475 77 Y N -0.418 119.823 120.300 -0.098 0.000 2.097 77 Y HA -0.310 4.262 4.550 0.037 0.000 0.282 77 Y C 2.043 177.814 175.900 -0.216 0.000 1.152 77 Y CA 1.958 59.953 58.100 -0.175 0.000 1.136 77 Y CB -1.190 37.098 38.460 -0.287 0.000 0.975 77 Y HN 0.184 nan 8.280 nan 0.000 0.498 78 W N 0.738 122.012 121.300 -0.044 0.000 2.342 78 W HA -0.242 4.440 4.660 0.036 0.000 0.297 78 W C 2.223 178.580 176.519 -0.270 0.000 1.213 78 W CA 0.825 58.078 57.345 -0.153 0.000 1.251 78 W CB -0.531 28.873 29.460 -0.093 0.000 1.136 78 W HN 0.061 nan 8.180 nan 0.000 0.526 79 N N -0.234 118.281 118.700 -0.310 0.000 2.309 79 N HA -0.110 4.653 4.740 0.039 0.000 0.182 79 N C 1.223 176.251 175.510 -0.804 0.000 1.018 79 N CA 1.261 53.819 53.050 -0.820 0.000 0.876 79 N CB -0.687 36.787 38.487 -1.689 0.000 0.972 79 N HN 0.174 nan 8.380 nan 0.000 0.434 80 C N 0.760 119.776 119.300 -0.474 0.000 2.491 80 C HA 0.193 4.676 4.460 0.039 0.000 0.277 80 C C 1.156 176.042 174.990 -0.174 0.000 1.455 80 C CA -0.230 58.689 59.018 -0.165 0.000 1.758 80 C CB -1.381 26.343 27.740 -0.027 0.000 1.745 80 C HN 0.202 nan 8.230 nan 0.000 0.558 81 L N -0.418 120.705 121.223 -0.166 0.000 2.319 81 L HA 0.674 5.038 4.340 0.039 0.000 0.267 81 L C -0.055 176.752 176.870 -0.105 0.000 1.011 81 L CA 0.126 54.864 54.840 -0.171 0.000 0.818 81 L CB 1.720 43.642 42.059 -0.229 0.000 1.316 81 L HN -0.071 nan 8.230 nan 0.000 0.432 82 T N -0.077 114.364 114.554 -0.188 0.000 2.957 82 T HA 0.385 4.758 4.350 0.039 0.000 0.336 82 T C -2.453 172.126 174.700 -0.201 0.000 1.462 82 T CA -0.916 61.084 62.100 -0.166 0.000 1.073 82 T CB 2.048 70.909 68.868 -0.013 0.000 1.319 82 T HN 0.424 nan 8.240 nan 0.000 0.485 83 P HA 0.147 nan 4.420 nan 0.000 0.236 83 P C -0.055 177.220 177.300 -0.041 0.000 1.177 83 P CA 0.181 63.205 63.100 -0.127 0.000 0.773 83 P CB 0.168 31.797 31.700 -0.118 0.000 0.878 84 N N 1.056 119.749 118.700 -0.011 0.000 2.489 84 N HA 0.111 4.874 4.740 0.039 0.000 0.284 84 N C 0.153 175.691 175.510 0.046 0.000 1.158 84 N CA -0.477 52.587 53.050 0.023 0.000 0.965 84 N CB 1.168 39.678 38.487 0.037 0.000 1.195 84 N HN 0.026 nan 8.380 nan 0.000 0.506 85 K N 0.556 120.989 120.400 0.054 0.000 2.379 85 K HA 0.117 4.460 4.320 0.039 0.000 0.284 85 K C -0.554 176.106 176.600 0.100 0.000 1.044 85 K CA 0.116 56.449 56.287 0.076 0.000 0.974 85 K CB 0.002 32.537 32.500 0.058 0.000 0.962 85 K HN 0.724 nan 8.250 nan 0.000 0.474 86 T N 0.826 115.472 114.554 0.153 0.000 2.883 86 T HA 0.512 4.885 4.350 0.039 0.000 0.296 86 T C -1.013 173.816 174.700 0.215 0.000 1.117 86 T CA -0.940 61.274 62.100 0.191 0.000 1.006 86 T CB 1.773 70.782 68.868 0.236 0.000 1.191 86 T HN 0.752 nan 8.240 nan 0.000 0.508 87 E N 0.323 120.629 120.200 0.178 0.000 2.433 87 E HA 0.634 5.007 4.350 0.039 0.000 0.278 87 E C -0.917 175.731 176.600 0.081 0.000 0.976 87 E CA -1.662 54.773 56.400 0.058 0.000 0.793 87 E CB 1.674 31.346 29.700 -0.047 0.000 1.311 87 E HN 0.916 nan 8.360 nan 0.000 0.460 88 A N 1.411 124.164 122.820 -0.112 0.000 2.440 88 A HA 0.364 4.707 4.320 0.039 0.000 0.251 88 A C 0.531 178.075 177.584 -0.066 0.000 1.089 88 A CA 0.029 52.025 52.037 -0.068 0.000 0.779 88 A CB 0.022 18.844 19.000 -0.297 0.000 1.022 88 A HN 0.689 nan 8.150 nan 0.000 0.492 89 S N 2.385 118.065 115.700 -0.034 0.000 2.576 89 S HA 0.106 4.599 4.470 0.039 0.000 0.272 89 S C 1.143 175.692 174.600 -0.084 0.000 1.352 89 S CA 0.074 58.251 58.200 -0.040 0.000 1.021 89 S CB 0.699 63.889 63.200 -0.016 0.000 0.887 89 S HN 0.731 nan 8.310 nan 0.000 0.542 90 S N 1.597 117.264 115.700 -0.055 0.000 2.382 90 S HA -0.194 4.300 4.470 0.039 0.000 0.228 90 S C 2.149 176.708 174.600 -0.069 0.000 1.027 90 S CA 1.428 59.592 58.200 -0.060 0.000 0.991 90 S CB -0.597 62.584 63.200 -0.031 0.000 0.823 90 S HN 0.917 nan 8.310 nan 0.000 0.469 91 Q N 0.837 120.608 119.800 -0.048 0.000 2.084 91 Q HA -0.056 4.307 4.340 0.039 0.000 0.202 91 Q C 2.159 178.029 176.000 -0.216 0.000 0.978 91 Q CA 1.158 56.948 55.803 -0.022 0.000 0.844 91 Q CB -0.577 28.241 28.738 0.133 0.000 0.898 91 Q HN 0.442 nan 8.270 nan 0.000 0.426 92 L N 0.950 121.905 121.223 -0.446 0.000 2.056 92 L HA -0.050 4.314 4.340 0.039 0.000 0.207 92 L C 2.301 178.952 176.870 -0.365 0.000 1.078 92 L CA 1.899 56.300 54.840 -0.730 0.000 0.749 92 L CB -0.462 41.230 42.059 -0.611 0.000 0.901 92 L HN 0.134 nan 8.230 nan 0.000 0.433 93 K N -0.797 119.456 120.400 -0.243 0.000 2.057 93 K HA -0.117 4.226 4.320 0.039 0.000 0.207 93 K C 2.066 178.593 176.600 -0.122 0.000 1.049 93 K CA 1.254 57.430 56.287 -0.186 0.000 0.931 93 K CB -0.252 32.150 32.500 -0.163 0.000 0.714 93 K HN 0.464 nan 8.250 nan 0.000 0.440 94 A N 1.073 123.835 122.820 -0.097 0.000 1.865 94 A HA -0.184 4.160 4.320 0.039 0.000 0.217 94 A C 2.329 179.895 177.584 -0.029 0.000 1.191 94 A CA 2.139 54.147 52.037 -0.047 0.000 0.623 94 A CB -1.000 17.986 19.000 -0.023 0.000 0.826 94 A HN 0.449 nan 8.150 nan 0.000 0.444 95 A N -0.611 122.186 122.820 -0.037 0.000 1.933 95 A HA -0.036 4.307 4.320 0.039 0.000 0.218 95 A C 2.181 179.776 177.584 0.019 0.000 1.175 95 A CA 1.509 53.554 52.037 0.014 0.000 0.628 95 A CB -0.572 18.475 19.000 0.078 0.000 0.814 95 A HN 0.486 nan 8.150 nan 0.000 0.444 96 L N -0.741 120.479 121.223 -0.006 0.000 2.093 96 L HA -0.148 4.216 4.340 0.039 0.000 0.208 96 L C 2.415 179.386 176.870 0.168 0.000 1.085 96 L CA 1.133 56.043 54.840 0.116 0.000 0.755 96 L CB -0.380 41.656 42.059 -0.039 0.000 0.904 96 L HN 0.393 nan 8.230 nan 0.000 0.435 97 I N -0.635 119.969 120.570 0.056 0.000 2.286 97 I HA -0.256 3.938 4.170 0.039 0.000 0.245 97 I C 2.558 178.692 176.117 0.028 0.000 1.104 97 I CA 1.070 62.399 61.300 0.048 0.000 1.397 97 I CB -0.238 37.765 38.000 0.005 0.000 1.072 97 I HN 0.307 nan 8.210 nan 0.000 0.417 98 E N 0.632 120.831 120.200 -0.001 0.000 2.051 98 E HA -0.212 4.161 4.350 0.039 0.000 0.192 98 E C 2.018 178.568 176.600 -0.084 0.000 0.991 98 E CA 1.986 58.368 56.400 -0.030 0.000 0.799 98 E CB 0.127 29.811 29.700 -0.026 0.000 0.748 98 E HN 0.408 nan 8.360 nan 0.000 0.449 99 T N -0.420 114.038 114.554 -0.160 0.000 2.852 99 T HA -0.035 4.338 4.350 0.039 0.000 0.256 99 T C 1.089 175.452 174.700 -0.562 0.000 1.038 99 T CA 1.002 62.834 62.100 -0.446 0.000 1.141 99 T CB -0.155 68.293 68.868 -0.701 0.000 0.869 99 T HN 0.137 nan 8.240 nan 0.000 0.439 100 F N 0.354 120.350 119.950 0.076 0.000 2.695 100 F HA 0.453 5.003 4.527 0.038 0.000 0.303 100 F C 1.990 177.832 175.800 0.069 0.000 1.091 100 F CA 0.013 58.078 58.000 0.107 0.000 1.300 100 F CB -0.093 39.025 39.000 0.196 0.000 1.071 100 F HN 0.343 nan 8.300 nan 0.000 0.578 101 G N 0.357 109.242 108.800 0.141 0.000 2.579 101 G HA2 -0.269 3.714 3.960 0.039 0.000 0.222 101 G HA3 -0.269 3.714 3.960 0.039 0.000 0.222 101 G C 0.382 175.333 174.900 0.085 0.000 1.201 101 G CA 0.250 45.404 45.100 0.089 0.000 0.710 101 G HN 0.739 nan 8.290 nan 0.000 0.516 102 S N -1.755 114.019 115.700 0.124 0.000 2.615 102 S HA 0.678 5.171 4.470 0.039 0.000 0.269 102 S C 0.700 175.354 174.600 0.091 0.000 1.161 102 S CA 0.282 58.524 58.200 0.070 0.000 0.817 102 S CB 1.675 64.891 63.200 0.026 0.000 1.131 102 S HN 0.997 nan 8.310 nan 0.000 0.467 103 V N 1.437 121.358 119.914 0.012 0.000 2.295 103 V HA -0.105 4.038 4.120 0.039 0.000 0.246 103 V C 2.668 178.746 176.094 -0.027 0.000 1.049 103 V CA 2.104 64.394 62.300 -0.016 0.000 1.024 103 V CB -0.918 30.816 31.823 -0.147 0.000 0.648 103 V HN 0.890 nan 8.190 nan 0.000 0.447 104 E N 0.535 120.689 120.200 -0.078 0.000 2.085 104 E HA -0.205 4.168 4.350 0.039 0.000 0.194 104 E C 2.088 178.623 176.600 -0.108 0.000 0.994 104 E CA 1.281 57.604 56.400 -0.129 0.000 0.801 104 E CB -0.487 29.148 29.700 -0.107 0.000 0.743 104 E HN 0.586 nan 8.360 nan 0.000 0.453 105 N N 0.465 119.157 118.700 -0.013 0.000 2.166 105 N HA -0.139 4.625 4.740 0.039 0.000 0.186 105 N C 1.593 177.112 175.510 0.016 0.000 1.019 105 N CA 0.541 53.609 53.050 0.029 0.000 0.856 105 N CB -0.582 37.973 38.487 0.113 0.000 0.993 105 N HN 0.160 nan 8.380 nan 0.000 0.426 106 F N 2.090 121.975 119.950 -0.109 0.000 2.126 106 F HA -0.141 4.409 4.527 0.039 0.000 0.299 106 F C 1.818 177.469 175.800 -0.247 0.000 1.096 106 F CA 1.498 59.279 58.000 -0.366 0.000 1.255 106 F CB -0.112 38.614 39.000 -0.456 0.000 0.997 106 F HN -0.083 nan 8.300 nan 0.000 0.479 107 K N 0.107 120.120 120.400 -0.644 0.000 2.057 107 K HA -0.147 4.197 4.320 0.039 0.000 0.206 107 K C 2.047 178.371 176.600 -0.460 0.000 1.050 107 K CA 1.623 57.358 56.287 -0.920 0.000 0.935 107 K CB -0.311 31.509 32.500 -1.134 0.000 0.715 107 K HN 0.338 nan 8.250 nan 0.000 0.439 108 E N 1.119 121.143 120.200 -0.293 0.000 2.023 108 E HA -0.235 4.138 4.350 0.039 0.000 0.196 108 E C 2.207 178.758 176.600 -0.082 0.000 1.003 108 E CA 1.501 57.822 56.400 -0.132 0.000 0.809 108 E CB 0.069 29.721 29.700 -0.080 0.000 0.755 108 E HN 0.275 nan 8.360 nan 0.000 0.449 109 Q N -0.506 119.235 119.800 -0.098 0.000 2.084 109 Q HA -0.190 4.174 4.340 0.039 0.000 0.202 109 Q C 2.066 178.045 176.000 -0.034 0.000 0.978 109 Q CA 1.220 57.007 55.803 -0.026 0.000 0.844 109 Q CB -0.200 28.570 28.738 0.054 0.000 0.898 109 Q HN 0.257 nan 8.270 nan 0.000 0.426 110 F N 1.058 120.790 119.950 -0.363 0.000 2.171 110 F HA -0.183 4.367 4.527 0.038 0.000 0.300 110 F C 2.278 178.037 175.800 -0.068 0.000 1.090 110 F CA 1.316 59.134 58.000 -0.303 0.000 1.293 110 F CB -0.055 38.559 39.000 -0.644 0.000 1.013 110 F HN -0.092 nan 8.300 nan 0.000 0.486 111 S N -0.098 115.690 115.700 0.147 0.000 2.368 111 S HA -0.210 4.283 4.470 0.039 0.000 0.224 111 S C 2.025 176.629 174.600 0.007 0.000 1.029 111 S CA 1.292 59.590 58.200 0.162 0.000 0.988 111 S CB -0.364 63.001 63.200 0.276 0.000 0.838 111 S HN 0.337 nan 8.310 nan 0.000 0.462 112 K N 1.361 121.757 120.400 -0.007 0.000 2.063 112 K HA -0.096 4.247 4.320 0.039 0.000 0.208 112 K C 2.253 178.827 176.600 -0.044 0.000 1.048 112 K CA 1.224 57.502 56.287 -0.015 0.000 0.928 112 K CB -0.338 32.162 32.500 0.001 0.000 0.713 112 K HN 0.310 nan 8.250 nan 0.000 0.442 113 A N 0.944 123.712 122.820 -0.088 0.000 1.877 113 A HA -0.116 4.228 4.320 0.039 0.000 0.216 113 A C 2.314 179.809 177.584 -0.149 0.000 1.186 113 A CA 1.908 53.881 52.037 -0.106 0.000 0.620 113 A CB -0.835 18.082 19.000 -0.139 0.000 0.822 113 A HN 0.471 nan 8.150 nan 0.000 0.443 114 A N -0.150 122.517 122.820 -0.255 0.000 1.902 114 A HA -0.096 4.247 4.320 0.039 0.000 0.217 114 A C 2.122 179.650 177.584 -0.093 0.000 1.181 114 A CA 1.619 53.534 52.037 -0.202 0.000 0.623 114 A CB -0.604 18.293 19.000 -0.171 0.000 0.818 114 A HN 0.501 nan 8.150 nan 0.000 0.443 115 I N -0.494 120.036 120.570 -0.068 0.000 2.353 115 I HA -0.196 3.998 4.170 0.039 0.000 0.248 115 I C 2.726 178.835 176.117 -0.013 0.000 1.119 115 I CA 0.961 62.233 61.300 -0.046 0.000 1.417 115 I CB -0.153 37.826 38.000 -0.034 0.000 1.078 115 I HN 0.339 nan 8.210 nan 0.000 0.421 116 A N -0.294 122.523 122.820 -0.005 0.000 2.167 116 A HA 0.011 4.355 4.320 0.039 0.000 0.214 116 A C 1.255 178.876 177.584 0.062 0.000 1.151 116 A CA 0.472 52.527 52.037 0.030 0.000 0.735 116 A CB -0.670 18.342 19.000 0.020 0.000 0.802 116 A HN 0.278 nan 8.150 nan 0.000 0.467 117 T N 1.052 115.625 114.554 0.032 0.000 2.829 117 T HA 0.245 4.619 4.350 0.039 0.000 0.293 117 T C -0.465 174.282 174.700 0.079 0.000 0.970 117 T CA 0.362 62.491 62.100 0.047 0.000 1.168 117 T CB -0.295 68.570 68.868 -0.005 0.000 0.911 117 T HN 0.238 nan 8.240 nan 0.000 0.535 118 F N 3.578 123.497 119.950 -0.051 0.000 2.394 118 F HA 0.554 5.104 4.527 0.039 0.000 0.340 118 F C 1.024 176.763 175.800 -0.101 0.000 1.105 118 F CA 0.624 58.587 58.000 -0.062 0.000 1.124 118 F CB 0.184 39.158 39.000 -0.044 0.000 1.145 118 F HN 0.883 nan 8.300 nan 0.000 0.505 119 G N 3.109 111.406 108.800 -0.840 0.000 2.593 119 G HA2 -0.183 3.800 3.960 0.039 0.000 0.237 119 G HA3 -0.183 3.800 3.960 0.039 0.000 0.237 119 G C -0.786 173.802 174.900 -0.519 0.000 1.312 119 G CA -0.416 44.286 45.100 -0.664 0.000 0.896 119 G HN 0.883 nan 8.290 nan 0.000 0.574 120 S N 0.471 115.779 115.700 -0.653 0.000 2.586 120 S HA 0.777 5.271 4.470 0.039 0.000 0.274 120 S C 0.816 174.968 174.600 -0.747 0.000 1.281 120 S CA 0.929 58.514 58.200 -1.024 0.000 1.035 120 S CB 1.186 63.174 63.200 -2.020 0.000 0.962 120 S HN 2.250 nan 8.310 nan 0.000 0.512 121 G N 0.736 109.149 108.800 -0.645 0.000 2.360 121 G HA2 0.436 4.420 3.960 0.039 0.000 0.276 121 G HA3 0.436 4.420 3.960 0.039 0.000 0.276 121 G C -2.604 172.093 174.900 -0.338 0.000 1.256 121 G CA -0.871 44.130 45.100 -0.164 0.000 0.890 121 G HN 0.583 nan 8.290 nan 0.000 0.486 122 W N -0.262 121.069 121.300 0.052 0.000 3.217 122 W HA 0.741 5.429 4.660 0.046 0.000 0.323 122 W C -0.015 176.395 176.519 -0.181 0.000 1.216 122 W CA -0.272 56.993 57.345 -0.133 0.000 1.194 122 W CB 2.265 31.583 29.460 -0.236 0.000 1.397 122 W HN 0.961 nan 8.180 nan 0.000 0.537 123 A N 1.746 124.490 122.820 -0.127 0.000 2.317 123 A HA 0.906 5.249 4.320 0.039 0.000 0.327 123 A C -1.914 175.572 177.584 -0.164 0.000 1.178 123 A CA -0.505 51.401 52.037 -0.219 0.000 0.817 123 A CB 0.563 19.178 19.000 -0.642 0.000 1.189 123 A HN 0.634 nan 8.150 nan 0.000 0.489 124 W N 1.366 122.827 121.300 0.269 0.000 2.883 124 W HA 0.563 5.247 4.660 0.040 0.000 0.335 124 W C -0.721 176.125 176.519 0.546 0.000 1.083 124 W CA -0.534 57.047 57.345 0.393 0.000 1.233 124 W CB 1.861 31.435 29.460 0.190 0.000 1.412 124 W HN 0.573 nan 8.180 nan 0.000 0.490 125 L N 5.144 126.737 121.223 0.617 0.000 2.289 125 L HA 0.798 5.161 4.340 0.039 0.000 0.285 125 L C -0.281 176.789 176.870 0.333 0.000 1.049 125 L CA -0.661 54.414 54.840 0.392 0.000 0.804 125 L CB 0.614 42.734 42.059 0.102 0.000 1.195 125 L HN 0.337 nan 8.230 nan 0.000 0.428 126 V N 1.648 121.725 119.914 0.271 0.000 3.130 126 V HA 0.647 4.790 4.120 0.039 0.000 0.310 126 V C -0.866 175.314 176.094 0.145 0.000 1.158 126 V CA -1.098 61.303 62.300 0.167 0.000 1.029 126 V CB 1.873 33.742 31.823 0.077 0.000 1.057 126 V HN 0.760 nan 8.190 nan 0.000 0.436 127 K N 2.317 122.766 120.400 0.082 0.000 2.235 127 K HA 0.517 4.860 4.320 0.039 0.000 0.266 127 K C -0.446 176.161 176.600 0.012 0.000 0.980 127 K CA -0.493 55.825 56.287 0.052 0.000 0.849 127 K CB 1.059 33.556 32.500 -0.005 0.000 1.098 127 K HN 1.055 nan 8.250 nan 0.000 0.445 128 N N 1.022 119.732 118.700 0.017 0.000 2.491 128 N HA 0.154 4.917 4.740 0.039 0.000 0.279 128 N C 0.429 175.928 175.510 -0.017 0.000 1.236 128 N CA -0.464 52.585 53.050 -0.002 0.000 0.982 128 N CB 0.417 38.910 38.487 0.010 0.000 1.194 128 N HN 0.271 nan 8.380 nan 0.000 0.582 129 T N -1.020 113.521 114.554 -0.022 0.000 2.962 129 T HA -0.106 4.267 4.350 0.039 0.000 0.270 129 T C 0.920 175.606 174.700 -0.023 0.000 1.088 129 T CA 1.373 63.457 62.100 -0.026 0.000 1.127 129 T CB -0.288 68.565 68.868 -0.025 0.000 0.883 129 T HN 0.677 nan 8.240 nan 0.000 0.493 130 E N 0.321 120.510 120.200 -0.017 0.000 2.476 130 E HA 0.244 4.617 4.350 0.039 0.000 0.191 130 E C 1.363 177.953 176.600 -0.017 0.000 1.064 130 E CA 0.344 56.735 56.400 -0.016 0.000 0.866 130 E CB -0.480 29.213 29.700 -0.012 0.000 0.952 130 E HN 0.436 nan 8.360 nan 0.000 0.492 131 G N 0.825 109.612 108.800 -0.022 0.000 2.136 131 G HA2 -0.257 3.726 3.960 0.039 0.000 0.242 131 G HA3 -0.257 3.726 3.960 0.039 0.000 0.242 131 G C 0.027 174.925 174.900 -0.002 0.000 0.989 131 G CA 0.395 45.478 45.100 -0.029 0.000 0.682 131 G HN 0.133 nan 8.290 nan 0.000 0.522 132 K N -0.409 119.997 120.400 0.010 0.000 2.238 132 K HA 0.677 5.020 4.320 0.039 0.000 0.239 132 K C 0.636 177.273 176.600 0.061 0.000 0.987 132 K CA -0.854 55.448 56.287 0.024 0.000 0.857 132 K CB 1.749 34.244 32.500 -0.008 0.000 1.154 132 K HN 0.156 nan 8.250 nan 0.000 0.439 133 L N 1.131 122.401 121.223 0.078 0.000 2.418 133 L HA 0.325 4.689 4.340 0.039 0.000 0.265 133 L C 0.233 177.201 176.870 0.164 0.000 1.143 133 L CA -0.034 54.904 54.840 0.163 0.000 0.809 133 L CB 0.654 42.861 42.059 0.247 0.000 1.124 133 L HN 0.622 nan 8.230 nan 0.000 0.456 134 E N 1.952 122.330 120.200 0.296 0.000 2.321 134 E HA 0.406 4.779 4.350 0.039 0.000 0.281 134 E C -1.485 175.378 176.600 0.438 0.000 0.910 134 E CA -0.607 55.982 56.400 0.314 0.000 0.770 134 E CB 2.157 31.964 29.700 0.179 0.000 1.225 134 E HN 0.423 nan 8.360 nan 0.000 0.417 135 I N 4.463 125.339 120.570 0.510 0.000 2.342 135 I HA 0.324 4.517 4.170 0.039 0.000 0.291 135 I C -0.079 176.239 176.117 0.336 0.000 1.010 135 I CA -0.684 60.908 61.300 0.487 0.000 1.308 135 I CB 1.097 39.393 38.000 0.493 0.000 1.400 135 I HN 0.265 nan 8.210 nan 0.000 0.488 136 V N 2.225 122.344 119.914 0.341 0.000 2.962 136 V HA 0.812 4.955 4.120 0.039 0.000 0.313 136 V C -0.227 176.071 176.094 0.340 0.000 1.099 136 V CA -0.475 61.984 62.300 0.265 0.000 0.971 136 V CB 1.837 33.769 31.823 0.181 0.000 1.028 136 V HN 0.774 nan 8.190 nan 0.000 0.430 137 T N 0.005 114.720 114.554 0.268 0.000 2.912 137 T HA 0.876 5.249 4.350 0.039 0.000 0.288 137 T C -0.100 174.800 174.700 0.332 0.000 1.030 137 T CA -0.016 62.267 62.100 0.306 0.000 1.020 137 T CB 1.694 70.656 68.868 0.157 0.000 1.056 137 T HN 1.659 nan 8.240 nan 0.000 0.480 138 T N -1.504 113.313 114.554 0.439 0.000 2.907 138 T HA 0.670 5.043 4.350 0.039 0.000 0.292 138 T C -0.326 174.587 174.700 0.355 0.000 1.043 138 T CA -0.836 61.501 62.100 0.396 0.000 1.003 138 T CB 1.688 70.855 68.868 0.497 0.000 1.084 138 T HN 0.801 nan 8.240 nan 0.000 0.483 139 S N 2.041 117.901 115.700 0.265 0.000 2.508 139 S HA 0.530 5.024 4.470 0.039 0.000 0.284 139 S C 0.686 175.444 174.600 0.264 0.000 1.192 139 S CA -0.156 58.154 58.200 0.183 0.000 1.070 139 S CB -0.445 62.821 63.200 0.110 0.000 1.004 139 S HN 0.904 nan 8.310 nan 0.000 0.493 140 N N 2.833 121.640 118.700 0.178 0.000 1.911 140 N HA -0.282 4.482 4.740 0.039 0.000 0.160 140 N C 0.830 176.807 175.510 0.778 0.000 0.585 140 N CA 2.315 55.562 53.050 0.330 0.000 1.293 140 N CB -1.698 36.919 38.487 0.218 0.000 1.355 140 N HN 0.925 nan 8.380 nan 0.000 0.425 141 A N 1.090 124.249 122.820 0.565 0.000 2.345 141 A HA 0.491 4.834 4.320 0.039 0.000 0.225 141 A C 1.090 178.839 177.584 0.276 0.000 1.243 141 A CA 0.813 53.083 52.037 0.389 0.000 0.875 141 A CB -0.571 18.513 19.000 0.141 0.000 0.929 141 A HN 0.716 nan 8.150 nan 0.000 0.502 142 G N -0.778 108.265 108.800 0.406 0.000 2.353 142 G HA2 0.316 4.299 3.960 0.039 0.000 0.239 142 G HA3 0.316 4.299 3.960 0.039 0.000 0.239 142 G C -0.250 174.750 174.900 0.168 0.000 1.295 142 G CA 0.449 45.754 45.100 0.342 0.000 0.884 142 G HN 0.546 nan 8.290 nan 0.000 0.537 143 C N 4.536 123.848 119.300 0.021 0.000 2.482 143 C HA 0.620 5.104 4.460 0.039 0.000 0.317 143 C C -1.359 173.355 174.990 -0.459 0.000 1.197 143 C CA -1.652 57.162 59.018 -0.339 0.000 1.432 143 C CB 1.775 29.318 27.740 -0.328 0.000 2.062 143 C HN 0.584 nan 8.230 nan 0.000 0.471 144 P HA -0.093 nan 4.420 nan 0.000 0.221 144 P C 1.560 178.612 177.300 -0.414 0.000 1.145 144 P CA 1.323 64.064 63.100 -0.597 0.000 0.795 144 P CB 0.036 31.269 31.700 -0.778 0.000 0.775 145 L N -0.755 120.188 121.223 -0.467 0.000 2.079 145 L HA -0.165 4.198 4.340 0.039 0.000 0.210 145 L C 2.335 179.067 176.870 -0.231 0.000 1.081 145 L CA 2.290 56.914 54.840 -0.361 0.000 0.752 145 L CB -1.727 40.036 42.059 -0.492 0.000 0.896 145 L HN 0.179 nan 8.230 nan 0.000 0.433 146 T N -3.632 110.810 114.554 -0.187 0.000 3.072 146 T HA -0.077 4.296 4.350 0.039 0.000 0.266 146 T C 1.179 175.806 174.700 -0.122 0.000 1.127 146 T CA 0.608 62.636 62.100 -0.119 0.000 1.107 146 T CB -0.099 68.717 68.868 -0.086 0.000 0.910 146 T HN 0.309 nan 8.240 nan 0.000 0.513 147 E N 0.973 121.089 120.200 -0.140 0.000 2.499 147 E HA 0.209 4.582 4.350 0.039 0.000 0.199 147 E C 0.062 176.598 176.600 -0.107 0.000 1.016 147 E CA -0.375 55.959 56.400 -0.111 0.000 0.933 147 E CB -0.406 29.229 29.700 -0.108 0.000 1.050 147 E HN 0.514 nan 8.360 nan 0.000 0.462 148 N N 1.766 120.395 118.700 -0.119 0.000 2.716 148 N HA -0.193 4.570 4.740 0.039 0.000 0.250 148 N C -0.915 174.531 175.510 -0.106 0.000 1.033 148 N CA 0.905 53.891 53.050 -0.106 0.000 0.727 148 N CB -0.664 37.779 38.487 -0.075 0.000 0.950 148 N HN 0.199 nan 8.380 nan 0.000 0.541 149 K N 0.442 120.758 120.400 -0.141 0.000 2.208 149 K HA 0.369 4.712 4.320 0.039 0.000 0.247 149 K C -0.195 176.318 176.600 -0.144 0.000 0.953 149 K CA -0.791 55.423 56.287 -0.122 0.000 0.837 149 K CB 1.570 34.002 32.500 -0.114 0.000 1.131 149 K HN 0.014 nan 8.250 nan 0.000 0.431 150 K N 3.179 123.527 120.400 -0.086 0.000 2.267 150 K HA 0.231 4.574 4.320 0.039 0.000 0.282 150 K C -2.424 174.158 176.600 -0.030 0.000 1.078 150 K CA -1.849 54.404 56.287 -0.058 0.000 0.903 150 K CB 0.786 33.269 32.500 -0.028 0.000 1.111 150 K HN 0.283 nan 8.250 nan 0.000 0.475 151 P HA 0.091 nan 4.420 nan 0.000 0.280 151 P C -0.130 177.307 177.300 0.228 0.000 1.244 151 P CA -0.163 62.907 63.100 -0.051 0.000 0.784 151 P CB 1.054 32.479 31.700 -0.458 0.000 0.913 152 L N 1.641 123.081 121.223 0.362 0.000 2.600 152 L HA 0.339 4.702 4.340 0.039 0.000 0.213 152 L C 0.602 177.758 176.870 0.478 0.000 1.045 152 L CA 0.290 55.355 54.840 0.375 0.000 0.863 152 L CB 0.092 42.290 42.059 0.232 0.000 1.189 152 L HN 0.266 nan 8.230 nan 0.000 0.484 153 L N -0.875 120.637 121.223 0.482 0.000 2.434 153 L HA 0.659 5.022 4.340 0.039 0.000 0.260 153 L C -0.923 176.201 176.870 0.424 0.000 0.983 153 L CA 0.069 55.139 54.840 0.384 0.000 0.820 153 L CB 2.390 44.411 42.059 -0.064 0.000 1.361 153 L HN -0.172 nan 8.230 nan 0.000 0.410 154 T N 3.050 117.825 114.554 0.369 0.000 2.916 154 T HA 0.699 5.072 4.350 0.039 0.000 0.305 154 T C -1.782 173.174 174.700 0.428 0.000 1.119 154 T CA -0.238 61.921 62.100 0.099 0.000 1.008 154 T CB 0.579 69.109 68.868 -0.563 0.000 1.129 154 T HN 0.269 nan 8.240 nan 0.000 0.480 155 F N 2.718 122.733 119.950 0.108 0.000 2.444 155 F HA 0.392 4.942 4.527 0.038 0.000 0.342 155 F C 0.427 176.144 175.800 -0.138 0.000 1.121 155 F CA -1.880 56.161 58.000 0.069 0.000 0.997 155 F CB 1.427 40.371 39.000 -0.094 0.000 1.130 155 F HN 0.496 nan 8.300 nan 0.000 0.454 156 D N 2.632 122.854 120.400 -0.296 0.000 2.371 156 D HA 0.215 4.879 4.640 0.039 0.000 0.256 156 D C 0.617 176.679 176.300 -0.397 0.000 1.193 156 D CA 0.251 53.648 54.000 -1.005 0.000 0.881 156 D CB 1.189 41.048 40.800 -1.567 0.000 1.143 156 D HN 0.349 nan 8.370 nan 0.000 0.473 157 V N 1.513 121.195 119.914 -0.386 0.000 3.276 157 V HA 0.360 4.503 4.120 0.039 0.000 0.319 157 V C 0.229 176.232 176.094 -0.151 0.000 1.427 157 V CA -0.967 61.282 62.300 -0.085 0.000 1.102 157 V CB -1.067 30.729 31.823 -0.046 0.000 1.020 157 V HN 0.280 nan 8.190 nan 0.000 0.456 158 W N 1.923 122.820 121.300 -0.673 0.000 2.314 158 W HA 0.232 4.916 4.660 0.040 0.000 0.339 158 W C 1.596 177.604 176.519 -0.851 0.000 1.293 158 W CA 0.472 57.357 57.345 -0.767 0.000 1.288 158 W CB 0.228 29.004 29.460 -1.139 0.000 1.186 158 W HN 0.294 nan 8.180 nan 0.000 0.566 159 E N 0.929 120.786 120.200 -0.573 0.000 2.160 159 E HA -0.298 4.075 4.350 0.039 0.000 0.195 159 E C 2.071 178.172 176.600 -0.832 0.000 0.991 159 E CA 1.668 57.536 56.400 -0.887 0.000 0.810 159 E CB -0.313 29.050 29.700 -0.561 0.000 0.742 159 E HN 0.676 nan 8.360 nan 0.000 0.466 160 H N -0.248 118.539 119.070 -0.472 0.000 2.460 160 H HA -0.020 4.559 4.556 0.038 0.000 0.297 160 H C 1.929 176.887 175.328 -0.617 0.000 1.103 160 H CA 0.954 56.700 56.048 -0.504 0.000 1.292 160 H CB -0.181 29.178 29.762 -0.672 0.000 1.376 160 H HN 0.131 nan 8.280 nan 0.000 0.531 161 A N 1.174 123.596 122.820 -0.663 0.000 2.019 161 A HA -0.161 4.182 4.320 0.039 0.000 0.219 161 A C 1.658 179.090 177.584 -0.253 0.000 1.164 161 A CA 1.508 53.293 52.037 -0.421 0.000 0.644 161 A CB -0.713 18.083 19.000 -0.340 0.000 0.805 161 A HN 0.815 nan 8.150 nan 0.000 0.449 162 Y N -7.450 112.592 120.300 -0.430 0.000 2.590 162 Y HA 0.380 4.953 4.550 0.038 0.000 0.263 162 Y C 1.518 177.389 175.900 -0.048 0.000 1.069 162 Y CA -0.563 57.330 58.100 -0.345 0.000 1.242 162 Y CB -0.337 37.514 38.460 -1.014 0.000 1.357 162 Y HN 0.039 nan 8.280 nan 0.000 0.556 163 Y N 1.622 121.704 120.300 -0.363 0.000 2.224 163 Y HA -0.147 4.427 4.550 0.038 0.000 0.289 163 Y C 2.065 177.927 175.900 -0.063 0.000 1.146 163 Y CA 2.243 60.220 58.100 -0.205 0.000 1.182 163 Y CB -0.055 38.221 38.460 -0.307 0.000 0.983 163 Y HN 0.183 nan 8.280 nan 0.000 0.524 164 I N -0.328 120.258 120.570 0.026 0.000 2.286 164 I HA -0.305 3.889 4.170 0.039 0.000 0.248 164 I C 1.355 177.435 176.117 -0.061 0.000 1.115 164 I CA 1.590 62.884 61.300 -0.010 0.000 1.392 164 I CB -0.260 37.746 38.000 0.009 0.000 1.065 164 I HN 0.208 nan 8.210 nan 0.000 0.418 165 D N -1.095 119.271 120.400 -0.057 0.000 2.355 165 D HA -0.001 4.662 4.640 0.039 0.000 0.206 165 D C 1.011 176.987 176.300 -0.541 0.000 1.010 165 D CA 1.005 54.837 54.000 -0.280 0.000 0.875 165 D CB 0.475 41.102 40.800 -0.287 0.000 0.966 165 D HN 0.379 nan 8.370 nan 0.000 0.512 166 Y N -0.424 119.853 120.300 -0.039 0.000 2.590 166 Y HA 0.193 4.766 4.550 0.039 0.000 0.263 166 Y C 1.091 176.885 175.900 -0.176 0.000 1.069 166 Y CA -0.509 57.561 58.100 -0.049 0.000 1.242 166 Y CB 0.773 39.250 38.460 0.029 0.000 1.357 166 Y HN -0.336 nan 8.280 nan 0.000 0.556 167 R N 0.950 121.270 120.500 -0.299 0.000 3.853 167 R HA -0.298 4.065 4.340 0.039 0.000 0.440 167 R C 0.992 176.869 176.300 -0.705 0.000 0.241 167 R CA 1.735 57.254 56.100 -0.969 0.000 1.395 167 R CB -1.720 28.268 30.300 -0.519 0.000 0.984 167 R HN 0.542 nan 8.270 nan 0.000 0.570 168 N N 2.021 120.546 118.700 -0.293 0.000 2.461 168 N HA 0.059 4.823 4.740 0.039 0.000 0.188 168 N C 0.380 175.935 175.510 0.075 0.000 1.134 168 N CA 0.999 54.099 53.050 0.084 0.000 0.878 168 N CB 0.152 38.715 38.487 0.125 0.000 0.972 168 N HN 0.553 nan 8.380 nan 0.000 0.456 169 A N 1.306 124.140 122.820 0.024 0.000 3.077 169 A HA 0.168 4.511 4.320 0.039 0.000 0.255 169 A C 1.668 179.154 177.584 -0.165 0.000 1.728 169 A CA -0.585 51.444 52.037 -0.013 0.000 1.383 169 A CB -0.662 18.370 19.000 0.053 0.000 1.097 169 A HN 0.268 nan 8.150 nan 0.000 0.634 170 R N 0.747 121.064 120.500 -0.305 0.000 2.103 170 R HA -0.137 4.226 4.340 0.039 0.000 0.242 170 R C -1.028 175.061 176.300 -0.352 0.000 1.142 170 R CA 2.086 57.803 56.100 -0.638 0.000 0.960 170 R CB -0.793 29.186 30.300 -0.535 0.000 0.858 170 R HN 0.430 nan 8.270 nan 0.000 0.439 171 P HA -0.146 nan 4.420 nan 0.000 0.218 171 P C 0.500 177.712 177.300 -0.147 0.000 1.148 171 P CA 1.499 64.521 63.100 -0.130 0.000 0.822 171 P CB 0.010 31.672 31.700 -0.064 0.000 0.784 172 K N -1.623 118.684 120.400 -0.155 0.000 2.057 172 K HA -0.183 4.161 4.320 0.039 0.000 0.206 172 K C 2.247 178.603 176.600 -0.408 0.000 1.050 172 K CA 1.333 57.539 56.287 -0.135 0.000 0.935 172 K CB -0.814 31.712 32.500 0.044 0.000 0.715 172 K HN 0.145 nan 8.250 nan 0.000 0.439 173 Y N 1.966 121.668 120.300 -0.997 0.000 2.081 173 Y HA -0.297 4.276 4.550 0.038 0.000 0.280 173 Y C 1.988 177.481 175.900 -0.679 0.000 1.163 173 Y CA 1.372 58.708 58.100 -1.274 0.000 1.135 173 Y CB -0.562 37.182 38.460 -1.193 0.000 0.970 173 Y HN -0.250 nan 8.280 nan 0.000 0.498 174 V N 1.050 120.560 119.914 -0.673 0.000 2.343 174 V HA -0.309 3.835 4.120 0.039 0.000 0.247 174 V C 2.445 178.323 176.094 -0.359 0.000 1.051 174 V CA 2.273 64.196 62.300 -0.629 0.000 1.036 174 V CB -0.805 30.886 31.823 -0.219 0.000 0.654 174 V HN 0.548 nan 8.190 nan 0.000 0.451 175 E N 0.384 120.509 120.200 -0.126 0.000 2.038 175 E HA -0.266 4.107 4.350 0.039 0.000 0.195 175 E C 2.214 178.843 176.600 0.048 0.000 1.000 175 E CA 1.605 58.063 56.400 0.097 0.000 0.803 175 E CB -0.256 29.475 29.700 0.051 0.000 0.750 175 E HN 0.557 nan 8.360 nan 0.000 0.448 176 A N 1.019 123.762 122.820 -0.128 0.000 2.019 176 A HA -0.120 4.223 4.320 0.039 0.000 0.219 176 A C 2.207 179.678 177.584 -0.188 0.000 1.164 176 A CA 0.835 52.825 52.037 -0.077 0.000 0.644 176 A CB -0.563 18.451 19.000 0.022 0.000 0.805 176 A HN 0.338 nan 8.150 nan 0.000 0.449 177 L N -2.245 118.668 121.223 -0.517 0.000 2.079 177 L HA -0.244 4.120 4.340 0.039 0.000 0.210 177 L C 2.463 179.060 176.870 -0.455 0.000 1.081 177 L CA 1.361 55.769 54.840 -0.720 0.000 0.752 177 L CB -0.522 40.627 42.059 -1.517 0.000 0.896 177 L HN 0.660 nan 8.230 nan 0.000 0.433 178 W N 0.333 121.580 121.300 -0.088 0.000 2.364 178 W HA -0.210 4.474 4.660 0.039 0.000 0.281 178 W C 2.134 178.704 176.519 0.085 0.000 1.219 178 W CA 0.522 57.922 57.345 0.092 0.000 1.220 178 W CB -0.388 29.164 29.460 0.153 0.000 1.127 178 W HN 0.194 nan 8.180 nan 0.000 0.556 179 D N 0.257 120.768 120.400 0.185 0.000 2.263 179 D HA -0.111 4.553 4.640 0.039 0.000 0.208 179 D C 1.672 178.014 176.300 0.071 0.000 0.971 179 D CA 1.413 55.490 54.000 0.128 0.000 0.867 179 D CB -0.357 40.486 40.800 0.073 0.000 0.929 179 D HN 0.398 nan 8.370 nan 0.000 0.492 180 I N -3.058 117.506 120.570 -0.010 0.000 3.947 180 I HA 0.204 4.398 4.170 0.039 0.000 0.327 180 I C -0.100 175.951 176.117 -0.110 0.000 1.519 180 I CA -0.406 60.849 61.300 -0.074 0.000 1.122 180 I CB 0.655 38.568 38.000 -0.145 0.000 1.146 180 I HN -0.393 nan 8.210 nan 0.000 0.442 181 V N 3.044 122.912 119.914 -0.077 0.000 2.521 181 V HA 0.062 4.205 4.120 0.039 0.000 0.286 181 V C 0.469 176.399 176.094 -0.273 0.000 1.034 181 V CA 0.115 62.271 62.300 -0.241 0.000 1.045 181 V CB 0.717 32.330 31.823 -0.350 0.000 0.974 181 V HN 0.432 nan 8.190 nan 0.000 0.480 182 N N 4.683 123.241 118.700 -0.236 0.000 2.555 182 N HA 0.102 4.865 4.740 0.039 0.000 0.244 182 N C 0.497 175.966 175.510 -0.069 0.000 1.114 182 N CA -0.153 52.855 53.050 -0.070 0.000 0.963 182 N CB 0.222 38.710 38.487 0.001 0.000 1.276 182 N HN 0.679 nan 8.380 nan 0.000 0.510 183 W N 1.487 122.856 121.300 0.115 0.000 2.465 183 W HA -0.061 4.622 4.660 0.039 0.000 0.268 183 W C 2.090 178.652 176.519 0.072 0.000 1.242 183 W CA -0.048 57.351 57.345 0.089 0.000 1.248 183 W CB 0.191 29.693 29.460 0.069 0.000 1.118 183 W HN 0.517 nan 8.180 nan 0.000 0.587 184 Q N -0.050 119.905 119.800 0.258 0.000 2.079 184 Q HA -0.193 4.170 4.340 0.039 0.000 0.200 184 Q C 1.990 178.103 176.000 0.188 0.000 0.974 184 Q CA 1.619 57.537 55.803 0.192 0.000 0.840 184 Q CB -0.859 27.976 28.738 0.161 0.000 0.898 184 Q HN 0.338 nan 8.270 nan 0.000 0.430 185 F N -0.521 119.442 119.950 0.023 0.000 2.146 185 F HA -0.120 4.427 4.527 0.034 0.000 0.298 185 F C 1.784 177.586 175.800 0.003 0.000 1.096 185 F CA 1.152 59.138 58.000 -0.023 0.000 1.275 185 F CB -0.359 38.576 39.000 -0.107 0.000 1.008 185 F HN -0.055 nan 8.300 nan 0.000 0.480 186 V N -0.452 119.450 119.914 -0.020 0.000 2.392 186 V HA -0.296 3.847 4.120 0.039 0.000 0.249 186 V C 2.440 178.537 176.094 0.005 0.000 1.059 186 V CA 2.087 64.346 62.300 -0.068 0.000 1.051 186 V CB -1.146 30.662 31.823 -0.025 0.000 0.658 186 V HN 0.350 nan 8.190 nan 0.000 0.455 187 S N -0.525 115.216 115.700 0.068 0.000 2.371 187 S HA -0.175 4.319 4.470 0.039 0.000 0.224 187 S C 1.923 176.586 174.600 0.105 0.000 1.029 187 S CA 1.393 59.643 58.200 0.084 0.000 0.978 187 S CB -0.206 63.047 63.200 0.088 0.000 0.833 187 S HN 0.703 nan 8.310 nan 0.000 0.466 188 E N 1.006 121.224 120.200 0.029 0.000 2.031 188 E HA -0.149 4.224 4.350 0.039 0.000 0.193 188 E C 2.363 178.947 176.600 -0.026 0.000 0.994 188 E CA 0.950 57.359 56.400 0.015 0.000 0.800 188 E CB -0.117 29.592 29.700 0.016 0.000 0.752 188 E HN 0.274 nan 8.360 nan 0.000 0.447 189 Q N -0.015 119.675 119.800 -0.182 0.000 2.152 189 Q HA -0.194 4.169 4.340 0.039 0.000 0.206 189 Q C 1.974 177.999 176.000 0.041 0.000 0.985 189 Q CA 1.293 57.019 55.803 -0.128 0.000 0.863 189 Q CB -0.494 28.097 28.738 -0.245 0.000 0.904 189 Q HN 0.361 nan 8.270 nan 0.000 0.422 190 F N 0.836 120.752 119.950 -0.058 0.000 2.558 190 F HA 0.185 4.736 4.527 0.041 0.000 0.298 190 F C 1.083 176.880 175.800 -0.004 0.000 1.119 190 F CA 0.126 58.119 58.000 -0.013 0.000 1.451 190 F CB 0.008 39.008 39.000 -0.000 0.000 1.091 190 F HN -0.024 nan 8.300 nan 0.000 0.563 191 A N 0.000 122.894 122.820 0.123 0.000 2.254 191 A HA 0.000 4.343 4.320 0.039 0.000 0.244 191 A CA 0.000 52.064 52.037 0.045 0.000 0.836 191 A CB 0.000 19.044 19.000 0.074 0.000 0.831 191 A HN 0.000 nan 8.150 nan 0.000 0.486