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 1i5e_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVYVFDHPL IQHKLTYIRD KNTGTKEFRE LVDEVATLMA FEITRDLPLE DATA SEQUENCE EVEIETPVSK ARAKVIAGKK LGVIPILRAG IGMVDGILKL IPAAKVGHIG DATA SEQUENCE LYRDPQTLKP VEYYVKLPSD VEERDFIIVD PMLATGGSAV AAIDALKKRG DATA SEQUENCE AKSIKFMCLI AAPEGVKAVE TAHPDVDIYI AALDERLNDH GYIVPGLGDA DATA SEQUENCE GDRLFGTK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.847 174.900 -0.088 0.000 0.946 2 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 3 K N -0.311 120.012 120.400 -0.128 0.000 2.118 3 K HA 0.598 4.917 4.320 -0.001 0.000 0.267 3 K C -0.022 176.309 176.600 -0.448 0.000 0.991 3 K CA -0.655 55.450 56.287 -0.304 0.000 0.916 3 K CB 2.183 34.434 32.500 -0.414 0.000 1.041 3 K HN 0.702 nan 8.250 nan 0.000 0.455 4 V N 0.106 119.721 119.914 -0.498 0.000 2.435 4 V HA 0.463 4.583 4.120 -0.001 0.000 0.290 4 V C -1.328 174.388 176.094 -0.630 0.000 1.030 4 V CA -0.752 61.285 62.300 -0.439 0.000 0.881 4 V CB 0.482 32.167 31.823 -0.231 0.000 0.983 4 V HN 0.555 nan 8.190 nan 0.000 0.445 5 Y N 3.163 123.273 120.300 -0.316 0.000 2.328 5 Y HA 0.686 5.236 4.550 -0.001 0.000 0.337 5 Y C 0.203 175.900 175.900 -0.338 0.000 0.966 5 Y CA -0.835 57.115 58.100 -0.250 0.000 1.136 5 Y CB 2.090 40.444 38.460 -0.177 0.000 1.170 5 Y HN 0.583 nan 8.280 nan 0.000 0.470 6 V N 4.854 124.725 119.914 -0.071 0.000 2.394 6 V HA 0.259 4.378 4.120 -0.001 0.000 0.282 6 V C -0.620 175.541 176.094 0.111 0.000 1.031 6 V CA -0.863 61.402 62.300 -0.057 0.000 0.881 6 V CB 0.469 32.298 31.823 0.011 0.000 0.982 6 V HN 0.439 nan 8.190 nan 0.000 0.451 7 F N 4.565 124.611 119.950 0.161 0.000 2.368 7 F HA 0.328 4.854 4.527 -0.001 0.000 0.362 7 F C 1.012 176.894 175.800 0.138 0.000 1.137 7 F CA -1.883 56.210 58.000 0.155 0.000 1.161 7 F CB 0.646 39.733 39.000 0.144 0.000 1.265 7 F HN 0.675 nan 8.300 nan 0.000 0.530 8 D N 0.202 120.795 120.400 0.321 0.000 2.395 8 D HA -0.062 4.577 4.640 -0.001 0.000 0.226 8 D C 0.592 177.011 176.300 0.199 0.000 1.146 8 D CA -0.158 53.969 54.000 0.212 0.000 0.830 8 D CB -0.742 40.145 40.800 0.146 0.000 0.958 8 D HN 0.366 nan 8.370 nan 0.000 0.501 9 H N 2.489 121.639 119.070 0.133 0.000 3.034 9 H HA 0.003 4.558 4.556 -0.001 0.000 0.324 9 H C -1.267 174.110 175.328 0.081 0.000 1.015 9 H CA -0.765 55.334 56.048 0.085 0.000 1.429 9 H CB 1.453 31.248 29.762 0.055 0.000 1.429 9 H HN -0.048 nan 8.280 nan 0.000 0.585 10 P HA -0.170 nan 4.420 nan 0.000 0.218 10 P C 1.821 179.289 177.300 0.280 0.000 1.146 10 P CA 0.882 64.050 63.100 0.115 0.000 0.813 10 P CB 0.403 32.085 31.700 -0.031 0.000 0.778 11 L N -1.090 120.464 121.223 0.552 0.000 2.109 11 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 11 L C 2.758 179.756 176.870 0.213 0.000 1.086 11 L CA 1.021 56.038 54.840 0.295 0.000 0.760 11 L CB -0.495 41.623 42.059 0.098 0.000 0.910 11 L HN -0.118 nan 8.230 nan 0.000 0.437 12 I N -0.634 120.054 120.570 0.196 0.000 2.142 12 I HA -0.337 3.833 4.170 -0.001 0.000 0.240 12 I C 2.545 178.753 176.117 0.152 0.000 1.078 12 I CA 1.314 62.695 61.300 0.135 0.000 1.343 12 I CB -0.370 37.723 38.000 0.155 0.000 1.046 12 I HN 0.316 nan 8.210 nan 0.000 0.405 13 Q N -0.173 119.734 119.800 0.177 0.000 2.112 13 Q HA -0.319 4.020 4.340 -0.001 0.000 0.206 13 Q C 2.191 178.276 176.000 0.142 0.000 0.987 13 Q CA 2.265 58.153 55.803 0.141 0.000 0.858 13 Q CB -0.286 28.533 28.738 0.135 0.000 0.905 13 Q HN 0.522 nan 8.270 nan 0.000 0.420 14 H N 0.571 119.711 119.070 0.116 0.000 2.267 14 H HA -0.085 4.470 4.556 -0.001 0.000 0.297 14 H C 1.715 177.167 175.328 0.207 0.000 1.080 14 H CA 1.990 58.129 56.048 0.151 0.000 1.278 14 H CB 0.184 30.033 29.762 0.145 0.000 1.365 14 H HN 0.024 nan 8.280 nan 0.000 0.489 15 K N -0.395 120.088 120.400 0.138 0.000 2.147 15 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 15 K C 2.168 178.796 176.600 0.046 0.000 1.049 15 K CA 1.070 57.406 56.287 0.081 0.000 0.936 15 K CB -0.193 32.347 32.500 0.067 0.000 0.722 15 K HN 0.181 nan 8.250 nan 0.000 0.446 16 L N 1.457 122.700 121.223 0.035 0.000 2.042 16 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 16 L C 2.053 178.916 176.870 -0.012 0.000 1.076 16 L CA 1.925 56.774 54.840 0.014 0.000 0.749 16 L CB -0.853 41.227 42.059 0.035 0.000 0.893 16 L HN 0.121 nan 8.230 nan 0.000 0.432 17 T N -1.248 113.266 114.554 -0.067 0.000 2.665 17 T HA -0.261 4.088 4.350 -0.001 0.000 0.268 17 T C 1.668 176.211 174.700 -0.262 0.000 1.035 17 T CA 2.234 64.217 62.100 -0.195 0.000 1.151 17 T CB -0.488 68.173 68.868 -0.345 0.000 0.862 17 T HN 0.381 nan 8.240 nan 0.000 0.438 18 Y N 0.418 120.653 120.300 -0.107 0.000 2.457 18 Y HA 0.190 4.740 4.550 -0.001 0.000 0.292 18 Y C 2.151 178.058 175.900 0.012 0.000 1.125 18 Y CA 0.124 58.189 58.100 -0.058 0.000 1.254 18 Y CB -0.436 37.969 38.460 -0.091 0.000 1.012 18 Y HN 0.215 nan 8.280 nan 0.000 0.555 19 I N -0.291 120.342 120.570 0.106 0.000 2.252 19 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 19 I C 2.188 178.454 176.117 0.248 0.000 1.102 19 I CA 1.382 62.735 61.300 0.089 0.000 1.385 19 I CB -0.269 37.674 38.000 -0.095 0.000 1.064 19 I HN 0.164 nan 8.210 nan 0.000 0.414 20 R N 0.312 120.889 120.500 0.128 0.000 2.073 20 R HA -0.087 4.253 4.340 -0.001 0.000 0.229 20 R C 0.922 177.274 176.300 0.086 0.000 1.120 20 R CA 0.449 56.619 56.100 0.116 0.000 0.967 20 R CB -0.392 29.936 30.300 0.046 0.000 0.862 20 R HN 0.258 nan 8.270 nan 0.000 0.436 21 D N 2.131 122.552 120.400 0.035 0.000 2.662 21 D HA -0.116 4.523 4.640 -0.001 0.000 0.233 21 D C 0.751 177.083 176.300 0.054 0.000 1.129 21 D CA 0.474 54.483 54.000 0.016 0.000 0.851 21 D CB 0.751 41.539 40.800 -0.021 0.000 1.152 21 D HN 0.279 nan 8.370 nan 0.000 0.507 22 K N 3.456 123.873 120.400 0.028 0.000 2.211 22 K HA -0.179 4.141 4.320 -0.001 0.000 0.204 22 K C 0.899 177.514 176.600 0.024 0.000 1.047 22 K CA 0.976 57.274 56.287 0.019 0.000 0.935 22 K CB 0.030 32.531 32.500 0.001 0.000 0.728 22 K HN 0.260 nan 8.250 nan 0.000 0.452 23 N N 0.882 119.604 118.700 0.037 0.000 2.515 23 N HA -0.032 4.707 4.740 -0.001 0.000 0.185 23 N C -0.229 175.323 175.510 0.069 0.000 1.109 23 N CA 0.626 53.703 53.050 0.044 0.000 0.903 23 N CB 0.104 38.618 38.487 0.045 0.000 0.969 23 N HN 0.189 nan 8.380 nan 0.000 0.450 24 T N 1.069 115.684 114.554 0.102 0.000 2.769 24 T HA 0.270 4.620 4.350 -0.001 0.000 0.293 24 T C 1.015 175.782 174.700 0.111 0.000 0.931 24 T CA -0.421 61.763 62.100 0.139 0.000 1.139 24 T CB 1.056 70.056 68.868 0.220 0.000 0.881 24 T HN 0.112 nan 8.240 nan 0.000 0.532 25 G N 1.825 110.678 108.800 0.088 0.000 2.667 25 G HA2 0.180 4.139 3.960 -0.001 0.000 0.250 25 G HA3 0.180 4.139 3.960 -0.001 0.000 0.250 25 G C 1.338 176.291 174.900 0.088 0.000 1.212 25 G CA -0.219 44.917 45.100 0.061 0.000 0.874 25 G HN 0.689 nan 8.290 nan 0.000 0.561 26 T N -0.916 113.668 114.554 0.050 0.000 2.720 26 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 26 T C 2.228 176.996 174.700 0.113 0.000 1.037 26 T CA 2.320 64.459 62.100 0.065 0.000 1.144 26 T CB -0.344 68.541 68.868 0.028 0.000 0.864 26 T HN 0.555 nan 8.240 nan 0.000 0.444 27 K N 0.051 120.496 120.400 0.074 0.000 2.057 27 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 27 K C 2.404 179.042 176.600 0.064 0.000 1.049 27 K CA 1.655 57.976 56.287 0.057 0.000 0.931 27 K CB -0.122 32.399 32.500 0.035 0.000 0.714 27 K HN 0.480 nan 8.250 nan 0.000 0.440 28 E N -0.425 119.824 120.200 0.081 0.000 2.072 28 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 28 E C 1.837 178.487 176.600 0.083 0.000 0.985 28 E CA 0.968 57.407 56.400 0.064 0.000 0.801 28 E CB -0.148 29.596 29.700 0.072 0.000 0.750 28 E HN 0.252 nan 8.360 nan 0.000 0.452 29 F N 1.986 121.937 119.950 0.002 0.000 2.025 29 F HA -0.301 4.225 4.527 -0.001 0.000 0.297 29 F C 2.578 178.365 175.800 -0.021 0.000 1.132 29 F CA 2.130 60.131 58.000 0.002 0.000 1.191 29 F CB -0.258 38.744 39.000 0.004 0.000 0.963 29 F HN -0.157 nan 8.300 nan 0.000 0.481 30 R N 0.300 120.893 120.500 0.155 0.000 2.136 30 R HA -0.269 4.071 4.340 -0.001 0.000 0.242 30 R C 2.239 178.494 176.300 -0.076 0.000 1.131 30 R CA 2.503 58.612 56.100 0.016 0.000 0.937 30 R CB -0.588 29.721 30.300 0.015 0.000 0.863 30 R HN 0.458 nan 8.270 nan 0.000 0.435 31 E N -0.016 120.155 120.200 -0.049 0.000 2.110 31 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 31 E C 2.097 178.643 176.600 -0.091 0.000 0.988 31 E CA 1.195 57.558 56.400 -0.061 0.000 0.804 31 E CB -0.034 29.643 29.700 -0.038 0.000 0.745 31 E HN 0.354 nan 8.360 nan 0.000 0.458 32 L N 0.072 121.223 121.223 -0.121 0.000 2.109 32 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 32 L C 2.319 179.079 176.870 -0.183 0.000 1.086 32 L CA 0.592 55.348 54.840 -0.139 0.000 0.760 32 L CB -0.098 41.876 42.059 -0.142 0.000 0.910 32 L HN 0.048 nan 8.230 nan 0.000 0.437 33 V N -0.292 119.453 119.914 -0.281 0.000 2.295 33 V HA -0.338 3.781 4.120 -0.001 0.000 0.246 33 V C 2.306 178.313 176.094 -0.145 0.000 1.049 33 V CA 2.130 64.274 62.300 -0.260 0.000 1.024 33 V CB -0.560 31.061 31.823 -0.336 0.000 0.648 33 V HN 0.589 nan 8.190 nan 0.000 0.447 34 D N -0.136 120.190 120.400 -0.123 0.000 2.133 34 D HA -0.241 4.399 4.640 -0.001 0.000 0.195 34 D C 2.062 178.317 176.300 -0.075 0.000 0.997 34 D CA 1.820 55.769 54.000 -0.085 0.000 0.840 34 D CB 0.133 40.889 40.800 -0.073 0.000 0.947 34 D HN 0.612 nan 8.370 nan 0.000 0.452 35 E N -0.227 119.924 120.200 -0.080 0.000 2.031 35 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 35 E C 2.349 178.907 176.600 -0.070 0.000 0.994 35 E CA 0.878 57.234 56.400 -0.073 0.000 0.800 35 E CB 0.134 29.793 29.700 -0.068 0.000 0.752 35 E HN 0.151 nan 8.360 nan 0.000 0.447 36 V N 1.233 121.107 119.914 -0.066 0.000 2.720 36 V HA -0.253 3.866 4.120 -0.001 0.000 0.256 36 V C 2.128 178.203 176.094 -0.031 0.000 1.082 36 V CA 1.575 63.849 62.300 -0.043 0.000 1.101 36 V CB -0.717 31.084 31.823 -0.036 0.000 0.693 36 V HN 0.305 nan 8.190 nan 0.000 0.479 37 A N 0.102 122.894 122.820 -0.046 0.000 1.854 37 A HA -0.174 4.146 4.320 -0.001 0.000 0.214 37 A C 2.430 179.993 177.584 -0.034 0.000 1.192 37 A CA 2.271 54.287 52.037 -0.035 0.000 0.611 37 A CB -0.985 17.988 19.000 -0.046 0.000 0.832 37 A HN 0.455 nan 8.150 nan 0.000 0.442 38 T N 0.843 115.368 114.554 -0.048 0.000 2.720 38 T HA -0.115 4.235 4.350 -0.001 0.000 0.268 38 T C 1.804 176.473 174.700 -0.051 0.000 1.037 38 T CA 1.526 63.597 62.100 -0.048 0.000 1.144 38 T CB -0.444 68.387 68.868 -0.061 0.000 0.864 38 T HN 0.352 nan 8.240 nan 0.000 0.444 39 L N 0.079 121.254 121.223 -0.079 0.000 2.046 39 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 39 L C 2.691 179.507 176.870 -0.091 0.000 1.077 39 L CA 1.326 56.096 54.840 -0.117 0.000 0.747 39 L CB -0.532 41.431 42.059 -0.160 0.000 0.896 39 L HN 0.313 nan 8.230 nan 0.000 0.432 40 M N -0.856 118.715 119.600 -0.048 0.000 2.254 40 M HA -0.113 4.366 4.480 -0.001 0.000 0.265 40 M C 2.476 178.717 176.300 -0.099 0.000 1.066 40 M CA 1.386 56.660 55.300 -0.043 0.000 1.123 40 M CB -0.343 32.370 32.600 0.189 0.000 1.388 40 M HN 0.304 nan 8.290 nan 0.000 0.425 41 A N 0.147 122.937 122.820 -0.050 0.000 1.933 41 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 41 A C 1.938 179.474 177.584 -0.079 0.000 1.175 41 A CA 1.373 53.372 52.037 -0.063 0.000 0.628 41 A CB -0.909 18.071 19.000 -0.034 0.000 0.814 41 A HN 0.495 nan 8.150 nan 0.000 0.444 42 F N 0.963 120.789 119.950 -0.206 0.000 2.075 42 F HA -0.150 4.377 4.527 -0.001 0.000 0.297 42 F C 2.357 177.993 175.800 -0.274 0.000 1.113 42 F CA 2.099 59.974 58.000 -0.208 0.000 1.218 42 F CB -0.127 38.756 39.000 -0.196 0.000 0.984 42 F HN 0.237 nan 8.300 nan 0.000 0.472 43 E N 0.334 120.329 120.200 -0.342 0.000 2.085 43 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 43 E C 2.512 178.790 176.600 -0.536 0.000 0.994 43 E CA 1.595 57.613 56.400 -0.636 0.000 0.801 43 E CB -0.692 28.165 29.700 -1.405 0.000 0.743 43 E HN 0.525 nan 8.360 nan 0.000 0.453 44 I N 1.498 121.814 120.570 -0.424 0.000 2.353 44 I HA -0.194 3.976 4.170 -0.001 0.000 0.248 44 I C 2.035 177.971 176.117 -0.301 0.000 1.119 44 I CA 1.506 62.622 61.300 -0.305 0.000 1.417 44 I CB -0.028 37.763 38.000 -0.349 0.000 1.078 44 I HN 0.110 nan 8.210 nan 0.000 0.421 45 T N -2.235 112.141 114.554 -0.296 0.000 3.215 45 T HA -0.086 4.263 4.350 -0.001 0.000 0.254 45 T C 1.722 176.248 174.700 -0.290 0.000 1.149 45 T CA 0.071 62.016 62.100 -0.259 0.000 1.042 45 T CB -0.516 68.217 68.868 -0.225 0.000 0.966 45 T HN 0.338 nan 8.240 nan 0.000 0.534 46 R N 1.003 121.300 120.500 -0.337 0.000 2.293 46 R HA -0.096 4.243 4.340 -0.001 0.000 0.219 46 R C 0.995 177.178 176.300 -0.195 0.000 1.091 46 R CA 1.199 57.111 56.100 -0.313 0.000 1.004 46 R CB -0.207 29.915 30.300 -0.298 0.000 0.865 46 R HN 0.327 nan 8.270 nan 0.000 0.469 47 D N 0.581 120.882 120.400 -0.166 0.000 2.137 47 D HA -0.028 4.612 4.640 -0.001 0.000 0.202 47 D C 0.451 176.692 176.300 -0.098 0.000 0.970 47 D CA 0.356 54.288 54.000 -0.113 0.000 0.837 47 D CB -0.152 40.589 40.800 -0.097 0.000 0.981 47 D HN 0.140 nan 8.370 nan 0.000 0.475 48 L N 2.430 123.586 121.223 -0.111 0.000 3.184 48 L HA -0.138 4.201 4.340 -0.001 0.000 0.341 48 L C -1.992 174.835 176.870 -0.072 0.000 1.112 48 L CA -0.505 54.280 54.840 -0.091 0.000 0.842 48 L CB -0.634 41.364 42.059 -0.102 0.000 1.260 48 L HN -0.071 nan 8.230 nan 0.000 0.573 49 P HA 0.202 nan 4.420 nan 0.000 0.271 49 P C -0.653 176.622 177.300 -0.042 0.000 1.216 49 P CA -0.112 62.962 63.100 -0.044 0.000 0.776 49 P CB 0.659 32.337 31.700 -0.036 0.000 0.881 50 L N 2.034 123.236 121.223 -0.036 0.000 2.334 50 L HA 0.504 4.844 4.340 -0.001 0.000 0.276 50 L C 0.510 177.366 176.870 -0.025 0.000 1.014 50 L CA -0.538 54.283 54.840 -0.032 0.000 0.815 50 L CB 1.671 43.711 42.059 -0.031 0.000 1.268 50 L HN 0.365 nan 8.230 nan 0.000 0.428 51 E N 2.369 122.556 120.200 -0.023 0.000 2.222 51 E HA 0.283 4.632 4.350 -0.001 0.000 0.267 51 E C -1.290 175.301 176.600 -0.016 0.000 0.884 51 E CA -0.683 55.706 56.400 -0.019 0.000 0.764 51 E CB 1.837 31.526 29.700 -0.019 0.000 1.169 51 E HN 0.643 nan 8.360 nan 0.000 0.413 52 E N 3.445 123.637 120.200 -0.014 0.000 2.133 52 E HA 0.405 4.754 4.350 -0.001 0.000 0.274 52 E C -0.245 176.349 176.600 -0.011 0.000 0.930 52 E CA -0.873 55.520 56.400 -0.012 0.000 0.770 52 E CB 1.462 31.156 29.700 -0.011 0.000 1.104 52 E HN 0.277 nan 8.360 nan 0.000 0.403 53 V N 0.480 120.388 119.914 -0.010 0.000 3.406 53 V HA 0.536 4.655 4.120 -0.001 0.000 0.305 53 V C -0.192 175.897 176.094 -0.008 0.000 1.136 53 V CA -0.945 61.349 62.300 -0.009 0.000 1.011 53 V CB 1.511 33.328 31.823 -0.010 0.000 1.221 53 V HN 0.895 nan 8.190 nan 0.000 0.454 54 E N 0.667 120.863 120.200 -0.007 0.000 2.182 54 E HA 0.576 4.925 4.350 -0.001 0.000 0.258 54 E C -0.622 175.974 176.600 -0.006 0.000 0.879 54 E CA -0.690 55.706 56.400 -0.006 0.000 0.754 54 E CB 1.484 31.180 29.700 -0.006 0.000 1.162 54 E HN 0.822 nan 8.360 nan 0.000 0.419 55 I N 0.278 120.844 120.570 -0.006 0.000 3.660 55 I HA 0.616 4.786 4.170 -0.001 0.000 0.285 55 I C -0.460 175.654 176.117 -0.005 0.000 1.266 55 I CA -0.819 60.478 61.300 -0.006 0.000 0.987 55 I CB 1.687 39.684 38.000 -0.006 0.000 1.417 55 I HN 0.452 nan 8.210 nan 0.000 0.590 56 E N 1.657 121.854 120.200 -0.005 0.000 2.432 56 E HA 0.226 4.575 4.350 -0.001 0.000 0.272 56 E C -0.830 175.768 176.600 -0.004 0.000 0.937 56 E CA -0.552 55.846 56.400 -0.004 0.000 0.812 56 E CB 1.293 30.991 29.700 -0.004 0.000 1.377 56 E HN 0.869 nan 8.360 nan 0.000 0.399 57 T N 0.938 115.489 114.554 -0.004 0.000 2.726 57 T HA 0.267 4.617 4.350 -0.001 0.000 0.294 57 T C -1.606 173.092 174.700 -0.004 0.000 1.013 57 T CA -1.037 61.060 62.100 -0.004 0.000 0.996 57 T CB 0.835 69.701 68.868 -0.004 0.000 1.016 57 T HN 0.232 nan 8.240 nan 0.000 0.529 58 P HA 0.109 nan 4.420 nan 0.000 0.230 58 P C 1.039 178.337 177.300 -0.003 0.000 1.158 58 P CA 0.181 63.279 63.100 -0.004 0.000 0.769 58 P CB 0.045 31.742 31.700 -0.004 0.000 0.807 59 V N -1.971 117.941 119.914 -0.003 0.000 3.048 59 V HA 0.122 4.241 4.120 -0.001 0.000 0.241 59 V C 1.064 177.156 176.094 -0.003 0.000 1.129 59 V CA 1.352 63.650 62.300 -0.003 0.000 1.128 59 V CB 0.163 31.985 31.823 -0.003 0.000 0.849 59 V HN 0.245 nan 8.190 nan 0.000 0.475 60 S N -1.503 114.195 115.700 -0.003 0.000 2.683 60 S HA 0.403 4.873 4.470 -0.001 0.000 0.269 60 S C -1.199 173.399 174.600 -0.003 0.000 1.165 60 S CA -0.975 57.223 58.200 -0.003 0.000 0.840 60 S CB 1.629 64.827 63.200 -0.003 0.000 1.169 60 S HN 0.120 nan 8.310 nan 0.000 0.490 61 K N 0.244 120.642 120.400 -0.003 0.000 2.120 61 K HA 0.768 5.087 4.320 -0.001 0.000 0.245 61 K C -0.114 176.484 176.600 -0.004 0.000 1.024 61 K CA -0.155 56.130 56.287 -0.004 0.000 0.906 61 K CB 1.015 33.513 32.500 -0.004 0.000 1.051 61 K HN 0.992 nan 8.250 nan 0.000 0.491 62 A N 1.178 123.996 122.820 -0.004 0.000 2.608 62 A HA 0.410 4.729 4.320 -0.001 0.000 0.292 62 A C -1.415 176.166 177.584 -0.005 0.000 1.066 62 A CA -0.878 51.157 52.037 -0.004 0.000 0.676 62 A CB 1.299 20.296 19.000 -0.004 0.000 1.277 62 A HN 0.634 nan 8.150 nan 0.000 0.413 63 R N 0.604 121.101 120.500 -0.005 0.000 2.246 63 R HA 0.641 4.981 4.340 -0.001 0.000 0.332 63 R C -0.051 176.245 176.300 -0.006 0.000 0.974 63 R CA 0.012 56.109 56.100 -0.006 0.000 0.837 63 R CB 1.637 31.934 30.300 -0.005 0.000 1.145 63 R HN 0.928 nan 8.270 nan 0.000 0.467 64 A N 3.081 125.897 122.820 -0.007 0.000 2.392 64 A HA 0.716 5.035 4.320 -0.001 0.000 0.283 64 A C -0.720 176.858 177.584 -0.010 0.000 1.197 64 A CA -0.723 51.309 52.037 -0.008 0.000 0.895 64 A CB 1.428 20.423 19.000 -0.008 0.000 1.400 64 A HN 0.541 nan 8.150 nan 0.000 0.461 65 K N -0.734 119.659 120.400 -0.011 0.000 2.385 65 K HA 0.657 4.977 4.320 -0.001 0.000 0.248 65 K C -1.239 175.351 176.600 -0.017 0.000 0.955 65 K CA -0.664 55.614 56.287 -0.015 0.000 0.816 65 K CB 2.407 34.897 32.500 -0.016 0.000 1.250 65 K HN 0.783 nan 8.250 nan 0.000 0.434 66 V N -1.467 118.436 119.914 -0.019 0.000 3.130 66 V HA 0.551 4.671 4.120 -0.001 0.000 0.310 66 V C -0.299 175.779 176.094 -0.027 0.000 1.158 66 V CA -1.233 61.054 62.300 -0.022 0.000 1.029 66 V CB 1.472 33.283 31.823 -0.019 0.000 1.057 66 V HN 0.682 nan 8.190 nan 0.000 0.436 67 I N 2.505 123.056 120.570 -0.032 0.000 2.587 67 I HA 0.231 4.401 4.170 -0.001 0.000 0.284 67 I C 2.063 178.158 176.117 -0.037 0.000 1.134 67 I CA 0.591 61.867 61.300 -0.039 0.000 1.410 67 I CB 1.351 39.324 38.000 -0.046 0.000 1.392 67 I HN 1.035 nan 8.210 nan 0.000 0.545 68 A N 5.639 128.437 122.820 -0.038 0.000 1.997 68 A HA -0.231 4.088 4.320 -0.001 0.000 0.226 68 A C 1.377 178.941 177.584 -0.033 0.000 1.327 68 A CA 1.730 53.747 52.037 -0.034 0.000 0.693 68 A CB -1.111 17.867 19.000 -0.037 0.000 0.832 68 A HN 1.522 nan 8.150 nan 0.000 0.497 69 G N -1.332 107.445 108.800 -0.038 0.000 3.081 69 G HA2 0.250 4.210 3.960 -0.001 0.000 0.603 69 G HA3 0.250 4.210 3.960 -0.001 0.000 0.603 69 G C -0.588 174.286 174.900 -0.043 0.000 1.106 69 G CA 0.419 45.496 45.100 -0.038 0.000 1.001 69 G HN 1.612 nan 8.290 nan 0.000 0.445 70 K N 0.208 120.575 120.400 -0.054 0.000 2.575 70 K HA 0.743 5.062 4.320 -0.001 0.000 0.279 70 K C -0.609 175.943 176.600 -0.081 0.000 0.969 70 K CA -1.398 54.850 56.287 -0.065 0.000 0.868 70 K CB 1.729 34.188 32.500 -0.068 0.000 1.457 70 K HN 0.292 nan 8.250 nan 0.000 0.426 71 K N 1.611 121.949 120.400 -0.102 0.000 2.156 71 K HA 0.416 4.736 4.320 -0.001 0.000 0.271 71 K C -0.954 175.531 176.600 -0.192 0.000 0.995 71 K CA -0.898 55.311 56.287 -0.130 0.000 0.890 71 K CB 0.831 33.255 32.500 -0.128 0.000 1.073 71 K HN 0.247 nan 8.250 nan 0.000 0.454 72 L N 1.156 122.269 121.223 -0.183 0.000 2.342 72 L HA 0.575 4.915 4.340 -0.001 0.000 0.271 72 L C 0.208 176.931 176.870 -0.245 0.000 1.008 72 L CA -0.196 54.515 54.840 -0.215 0.000 0.818 72 L CB 2.036 44.016 42.059 -0.131 0.000 1.296 72 L HN 0.798 nan 8.230 nan 0.000 0.427 73 G N 1.400 110.016 108.800 -0.306 0.000 2.666 73 G HA2 0.609 4.568 3.960 -0.001 0.000 0.303 73 G HA3 0.609 4.568 3.960 -0.001 0.000 0.303 73 G C -1.724 173.278 174.900 0.171 0.000 1.412 73 G CA -0.370 44.676 45.100 -0.091 0.000 0.979 73 G HN 0.300 nan 8.290 nan 0.000 0.507 74 V N 3.538 123.530 119.914 0.131 0.000 2.370 74 V HA 0.496 4.615 4.120 -0.001 0.000 0.283 74 V C -0.204 175.920 176.094 0.050 0.000 1.023 74 V CA -0.508 61.837 62.300 0.075 0.000 0.857 74 V CB 1.258 33.085 31.823 0.006 0.000 0.985 74 V HN 0.637 nan 8.190 nan 0.000 0.443 75 I N 7.864 128.454 120.570 0.034 0.000 2.448 75 I HA 0.380 4.549 4.170 -0.001 0.000 0.281 75 I C -2.483 173.607 176.117 -0.044 0.000 1.027 75 I CA -1.754 59.519 61.300 -0.045 0.000 1.111 75 I CB 2.602 40.566 38.000 -0.060 0.000 1.236 75 I HN 0.427 nan 8.210 nan 0.000 0.452 76 P HA 0.334 nan 4.420 nan 0.000 0.281 76 P C -0.574 176.753 177.300 0.045 0.000 1.249 76 P CA -0.309 62.783 63.100 -0.013 0.000 0.810 76 P CB 1.726 33.419 31.700 -0.013 0.000 1.008 77 I N 3.095 123.717 120.570 0.086 0.000 2.297 77 I HA 0.169 4.338 4.170 -0.001 0.000 0.291 77 I C 0.947 177.142 176.117 0.130 0.000 1.033 77 I CA -0.842 60.527 61.300 0.115 0.000 1.253 77 I CB 0.407 38.489 38.000 0.136 0.000 1.396 77 I HN 0.148 nan 8.210 nan 0.000 0.476 78 L N 7.050 128.358 121.223 0.141 0.000 2.559 78 L HA -0.014 4.325 4.340 -0.001 0.000 0.282 78 L C 1.698 178.635 176.870 0.112 0.000 1.232 78 L CA 0.494 55.414 54.840 0.133 0.000 0.885 78 L CB 0.177 42.299 42.059 0.106 0.000 1.131 78 L HN 0.750 nan 8.230 nan 0.000 0.498 79 R N 2.604 123.171 120.500 0.111 0.000 2.191 79 R HA 0.171 4.510 4.340 -0.001 0.000 0.196 79 R C 1.711 178.200 176.300 0.314 0.000 0.991 79 R CA 0.577 56.765 56.100 0.147 0.000 1.075 79 R CB -0.246 30.034 30.300 -0.033 0.000 1.040 79 R HN 0.610 nan 8.270 nan 0.000 0.526 80 A N 1.498 124.494 122.820 0.293 0.000 2.272 80 A HA -0.002 4.318 4.320 -0.001 0.000 0.213 80 A C 2.102 179.798 177.584 0.188 0.000 1.183 80 A CA 1.284 53.496 52.037 0.292 0.000 0.719 80 A CB -0.928 18.201 19.000 0.216 0.000 0.771 80 A HN 0.591 nan 8.150 nan 0.000 0.484 81 G N 0.823 109.724 108.800 0.168 0.000 2.448 81 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.218 81 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.218 81 G C 1.421 176.372 174.900 0.085 0.000 1.135 81 G CA 0.893 46.055 45.100 0.104 0.000 0.784 81 G HN 0.834 nan 8.290 nan 0.000 0.543 82 I N -1.029 119.626 120.570 0.141 0.000 2.614 82 I HA 0.096 4.266 4.170 -0.001 0.000 0.258 82 I C 2.380 178.518 176.117 0.036 0.000 1.189 82 I CA 0.963 62.329 61.300 0.111 0.000 1.462 82 I CB -0.538 37.583 38.000 0.202 0.000 1.092 82 I HN 0.020 nan 8.210 nan 0.000 0.442 83 G N 1.513 110.317 108.800 0.006 0.000 2.535 83 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.218 83 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.218 83 G C 1.337 176.210 174.900 -0.046 0.000 1.122 83 G CA 0.550 45.617 45.100 -0.055 0.000 0.769 83 G HN 0.517 nan 8.290 nan 0.000 0.549 84 M N -0.050 119.534 119.600 -0.027 0.000 2.416 84 M HA 0.240 4.720 4.480 -0.001 0.000 0.337 84 M C 1.476 177.756 176.300 -0.032 0.000 1.074 84 M CA -0.208 55.070 55.300 -0.037 0.000 0.968 84 M CB 1.441 34.016 32.600 -0.042 0.000 1.472 84 M HN 0.004 nan 8.290 nan 0.000 0.539 85 V N 0.182 120.083 119.914 -0.022 0.000 2.283 85 V HA -0.151 3.969 4.120 -0.001 0.000 0.239 85 V C 1.707 177.791 176.094 -0.018 0.000 1.035 85 V CA 1.710 63.998 62.300 -0.020 0.000 1.018 85 V CB -0.359 31.456 31.823 -0.013 0.000 0.658 85 V HN 0.351 nan 8.190 nan 0.000 0.459 86 D N 1.005 121.398 120.400 -0.011 0.000 2.190 86 D HA -0.152 4.487 4.640 -0.001 0.000 0.200 86 D C 2.124 178.410 176.300 -0.022 0.000 0.992 86 D CA 1.682 55.675 54.000 -0.012 0.000 0.854 86 D CB -0.551 40.244 40.800 -0.009 0.000 0.936 86 D HN 0.493 nan 8.370 nan 0.000 0.462 87 G N 0.718 109.500 108.800 -0.030 0.000 2.418 87 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 87 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 87 G C 1.776 176.656 174.900 -0.033 0.000 1.158 87 G CA 0.276 45.354 45.100 -0.037 0.000 0.771 87 G HN 0.293 nan 8.290 nan 0.000 0.545 88 I N 0.218 120.770 120.570 -0.031 0.000 2.406 88 I HA 0.001 4.171 4.170 -0.001 0.000 0.249 88 I C 2.505 178.606 176.117 -0.027 0.000 1.122 88 I CA 0.377 61.658 61.300 -0.032 0.000 1.431 88 I CB -0.158 37.821 38.000 -0.036 0.000 1.087 88 I HN 0.093 nan 8.210 nan 0.000 0.424 89 L N 0.712 121.921 121.223 -0.022 0.000 2.265 89 L HA -0.192 4.147 4.340 -0.001 0.000 0.215 89 L C 2.449 179.309 176.870 -0.017 0.000 1.117 89 L CA 1.179 56.009 54.840 -0.017 0.000 0.782 89 L CB -0.499 41.554 42.059 -0.009 0.000 0.914 89 L HN 0.223 nan 8.230 nan 0.000 0.441 90 K N 0.153 120.541 120.400 -0.019 0.000 2.026 90 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 90 K C 2.049 178.640 176.600 -0.014 0.000 1.048 90 K CA 1.250 57.526 56.287 -0.019 0.000 0.929 90 K CB -0.100 32.385 32.500 -0.025 0.000 0.713 90 K HN 0.278 nan 8.250 nan 0.000 0.439 91 L N 0.373 121.590 121.223 -0.011 0.000 2.131 91 L HA 0.019 4.359 4.340 -0.001 0.000 0.206 91 L C 0.871 177.732 176.870 -0.015 0.000 1.087 91 L CA 0.660 55.499 54.840 -0.001 0.000 0.767 91 L CB 0.110 42.178 42.059 0.014 0.000 0.917 91 L HN 0.116 nan 8.230 nan 0.000 0.441 92 I N -0.770 119.785 120.570 -0.024 0.000 2.697 92 I HA 0.190 4.359 4.170 -0.001 0.000 0.279 92 I C -1.975 174.126 176.117 -0.026 0.000 1.171 92 I CA -1.390 59.891 61.300 -0.032 0.000 1.135 92 I CB 0.982 38.955 38.000 -0.045 0.000 1.445 92 I HN -0.176 nan 8.210 nan 0.000 0.541 93 P HA -0.082 nan 4.420 nan 0.000 0.223 93 P C 1.562 178.853 177.300 -0.014 0.000 1.151 93 P CA 0.788 63.879 63.100 -0.014 0.000 0.787 93 P CB 0.433 32.126 31.700 -0.011 0.000 0.788 94 A N -0.003 122.805 122.820 -0.021 0.000 1.970 94 A HA 0.252 4.571 4.320 -0.001 0.000 0.216 94 A C 1.395 178.963 177.584 -0.027 0.000 1.170 94 A CA 0.602 52.625 52.037 -0.023 0.000 0.645 94 A CB -1.322 17.660 19.000 -0.029 0.000 0.816 94 A HN 0.240 nan 8.150 nan 0.000 0.447 95 A N 0.673 123.473 122.820 -0.034 0.000 2.561 95 A HA 0.343 4.663 4.320 -0.001 0.000 0.234 95 A C 0.304 177.878 177.584 -0.016 0.000 1.055 95 A CA 0.192 52.204 52.037 -0.041 0.000 0.756 95 A CB 0.119 19.093 19.000 -0.044 0.000 0.986 95 A HN 0.295 nan 8.150 nan 0.000 0.505 96 K N 0.906 121.301 120.400 -0.009 0.000 2.098 96 K HA 0.514 4.833 4.320 -0.001 0.000 0.261 96 K C -0.820 175.817 176.600 0.062 0.000 0.987 96 K CA -0.479 55.828 56.287 0.033 0.000 0.916 96 K CB 1.733 34.260 32.500 0.046 0.000 1.039 96 K HN 0.379 nan 8.250 nan 0.000 0.455 97 V N 1.428 121.380 119.914 0.063 0.000 2.384 97 V HA 0.499 4.619 4.120 -0.001 0.000 0.287 97 V C 0.454 176.566 176.094 0.030 0.000 1.020 97 V CA -0.789 61.526 62.300 0.024 0.000 0.850 97 V CB 1.515 33.339 31.823 0.001 0.000 0.987 97 V HN 0.868 nan 8.190 nan 0.000 0.436 98 G N 2.739 111.515 108.800 -0.040 0.000 2.481 98 G HA2 0.729 4.688 3.960 -0.001 0.000 0.315 98 G HA3 0.729 4.688 3.960 -0.001 0.000 0.315 98 G C -1.408 173.379 174.900 -0.189 0.000 1.231 98 G CA -0.508 44.594 45.100 0.004 0.000 0.968 98 G HN 0.718 nan 8.290 nan 0.000 0.482 99 H N -0.618 118.474 119.070 0.037 0.000 2.670 99 H HA 0.717 5.273 4.556 -0.001 0.000 0.361 99 H C -0.422 174.940 175.328 0.058 0.000 1.169 99 H CA -0.762 55.333 56.048 0.078 0.000 1.198 99 H CB 2.156 32.014 29.762 0.160 0.000 1.700 99 H HN 0.335 nan 8.280 nan 0.000 0.542 100 I N 0.964 121.659 120.570 0.208 0.000 2.548 100 I HA 0.415 4.584 4.170 -0.001 0.000 0.287 100 I C -0.010 176.218 176.117 0.185 0.000 1.103 100 I CA -0.615 60.771 61.300 0.142 0.000 1.049 100 I CB 2.184 40.215 38.000 0.051 0.000 1.232 100 I HN 0.739 nan 8.210 nan 0.000 0.429 101 G N 6.641 115.577 108.800 0.226 0.000 2.417 101 G HA2 0.850 4.809 3.960 -0.001 0.000 0.334 101 G HA3 0.850 4.809 3.960 -0.001 0.000 0.334 101 G C -1.084 173.945 174.900 0.216 0.000 1.150 101 G CA -0.486 44.740 45.100 0.210 0.000 0.923 101 G HN 0.422 nan 8.290 nan 0.000 0.485 102 L N 0.719 122.072 121.223 0.217 0.000 2.422 102 L HA 0.500 4.839 4.340 -0.001 0.000 0.264 102 L C -0.943 176.023 176.870 0.160 0.000 0.984 102 L CA -1.236 53.675 54.840 0.119 0.000 0.819 102 L CB 2.333 44.414 42.059 0.036 0.000 1.330 102 L HN 0.728 nan 8.230 nan 0.000 0.410 103 Y N 0.488 120.824 120.300 0.060 0.000 2.587 103 Y HA 0.886 5.436 4.550 -0.001 0.000 0.337 103 Y C -0.756 175.112 175.900 -0.053 0.000 1.065 103 Y CA -1.953 56.092 58.100 -0.092 0.000 1.126 103 Y CB 1.282 39.526 38.460 -0.360 0.000 1.279 103 Y HN 0.525 nan 8.280 nan 0.000 0.489 104 R N 1.337 122.022 120.500 0.308 0.000 2.575 104 R HA 0.440 4.779 4.340 -0.001 0.000 0.293 104 R C -1.989 174.388 176.300 0.128 0.000 0.983 104 R CA -0.385 55.837 56.100 0.204 0.000 0.887 104 R CB 1.134 31.489 30.300 0.092 0.000 1.184 104 R HN 0.810 nan 8.270 nan 0.000 0.445 105 D N 4.544 125.013 120.400 0.115 0.000 2.217 105 D HA 0.276 4.915 4.640 -0.001 0.000 0.248 105 D C -1.616 174.689 176.300 0.008 0.000 1.008 105 D CA -1.826 52.182 54.000 0.014 0.000 0.914 105 D CB 1.692 42.498 40.800 0.010 0.000 1.182 105 D HN 0.277 nan 8.370 nan 0.000 0.451 106 P HA -0.189 nan 4.420 nan 0.000 0.216 106 P C 0.237 177.535 177.300 -0.002 0.000 1.151 106 P CA 1.468 64.561 63.100 -0.012 0.000 0.953 106 P CB 0.279 31.965 31.700 -0.023 0.000 0.789 107 Q N -0.142 119.657 119.800 -0.002 0.000 2.916 107 Q HA 0.213 4.552 4.340 -0.001 0.000 0.314 107 Q C -0.165 175.840 176.000 0.008 0.000 1.194 107 Q CA 0.184 55.987 55.803 0.001 0.000 1.079 107 Q CB -0.057 28.679 28.738 -0.003 0.000 1.322 107 Q HN 0.319 nan 8.270 nan 0.000 0.500 108 T N -3.484 111.078 114.554 0.014 0.000 2.864 108 T HA 0.591 4.940 4.350 -0.001 0.000 0.299 108 T C 0.502 175.212 174.700 0.016 0.000 1.166 108 T CA -0.691 61.422 62.100 0.020 0.000 1.007 108 T CB 0.950 69.842 68.868 0.040 0.000 1.219 108 T HN 0.254 nan 8.240 nan 0.000 0.506 109 L N -0.120 121.110 121.223 0.012 0.000 2.693 109 L HA 0.452 4.792 4.340 -0.001 0.000 0.235 109 L C 0.458 177.331 176.870 0.005 0.000 1.127 109 L CA 0.017 54.861 54.840 0.006 0.000 0.914 109 L CB 0.119 42.177 42.059 -0.001 0.000 1.193 109 L HN 0.571 nan 8.230 nan 0.000 0.502 110 K N -0.397 120.009 120.400 0.010 0.000 2.502 110 K HA 0.458 4.777 4.320 -0.001 0.000 0.257 110 K C -2.603 174.001 176.600 0.005 0.000 0.938 110 K CA -1.723 54.566 56.287 0.002 0.000 0.819 110 K CB 2.270 34.766 32.500 -0.007 0.000 1.333 110 K HN -0.319 nan 8.250 nan 0.000 0.434 111 P HA 0.242 nan 4.420 nan 0.000 0.274 111 P C -1.123 176.118 177.300 -0.098 0.000 1.260 111 P CA -0.618 62.465 63.100 -0.028 0.000 0.793 111 P CB 0.621 32.309 31.700 -0.019 0.000 1.048 112 V N -0.421 119.344 119.914 -0.249 0.000 2.851 112 V HA 0.154 4.274 4.120 -0.001 0.000 0.307 112 V C -0.171 175.643 176.094 -0.467 0.000 1.129 112 V CA -0.894 61.180 62.300 -0.377 0.000 0.932 112 V CB 1.752 33.291 31.823 -0.473 0.000 1.024 112 V HN 0.652 nan 8.190 nan 0.000 0.426 113 E N 2.682 122.740 120.200 -0.236 0.000 2.760 113 E HA -0.147 4.202 4.350 -0.001 0.000 0.268 113 E C -0.541 175.997 176.600 -0.103 0.000 0.935 113 E CA 0.994 57.322 56.400 -0.119 0.000 0.960 113 E CB 0.370 30.032 29.700 -0.064 0.000 0.931 113 E HN 0.700 nan 8.360 nan 0.000 0.483 114 Y N 4.490 124.730 120.300 -0.099 0.000 2.728 114 Y HA 0.199 4.748 4.550 -0.001 0.000 0.267 114 Y C -1.364 174.643 175.900 0.179 0.000 1.169 114 Y CA -0.037 58.098 58.100 0.059 0.000 1.168 114 Y CB 0.449 38.993 38.460 0.141 0.000 1.370 114 Y HN 0.610 nan 8.280 nan 0.000 0.482 115 Y N 1.582 121.780 120.300 -0.170 0.000 2.361 115 Y HA 0.678 5.227 4.550 -0.001 0.000 0.328 115 Y C -2.000 173.835 175.900 -0.109 0.000 1.044 115 Y CA -1.187 56.752 58.100 -0.269 0.000 1.085 115 Y CB 1.746 39.944 38.460 -0.436 0.000 1.194 115 Y HN -0.221 nan 8.280 nan 0.000 0.438 116 V N 6.844 126.474 119.914 -0.472 0.000 2.623 116 V HA 0.561 4.680 4.120 -0.001 0.000 0.304 116 V C -1.160 174.676 176.094 -0.430 0.000 1.054 116 V CA -0.983 61.118 62.300 -0.332 0.000 0.882 116 V CB 1.929 33.644 31.823 -0.180 0.000 1.002 116 V HN 0.582 nan 8.190 nan 0.000 0.424 117 K N 5.918 126.148 120.400 -0.284 0.000 2.578 117 K HA 0.722 5.041 4.320 -0.001 0.000 0.250 117 K C -1.470 175.104 176.600 -0.044 0.000 0.955 117 K CA -0.341 55.836 56.287 -0.183 0.000 0.825 117 K CB 2.657 35.055 32.500 -0.171 0.000 1.151 117 K HN 0.523 nan 8.250 nan 0.000 0.432 118 L N 2.580 123.779 121.223 -0.041 0.000 2.327 118 L HA 0.600 4.939 4.340 -0.001 0.000 0.258 118 L C -2.065 174.837 176.870 0.053 0.000 1.024 118 L CA -2.081 52.759 54.840 -0.001 0.000 0.825 118 L CB 1.945 43.962 42.059 -0.070 0.000 1.386 118 L HN 0.415 nan 8.230 nan 0.000 0.417 119 P HA 0.102 nan 4.420 nan 0.000 0.275 119 P C 0.351 177.708 177.300 0.096 0.000 1.228 119 P CA -0.382 62.783 63.100 0.108 0.000 0.786 119 P CB 1.345 33.128 31.700 0.139 0.000 0.927 120 S N 0.857 116.593 115.700 0.060 0.000 2.419 120 S HA -0.198 4.271 4.470 -0.001 0.000 0.233 120 S C 0.805 175.438 174.600 0.056 0.000 1.016 120 S CA 1.244 59.472 58.200 0.047 0.000 0.974 120 S CB -1.135 62.082 63.200 0.028 0.000 0.786 120 S HN 0.602 nan 8.310 nan 0.000 0.492 121 D N 1.934 122.369 120.400 0.058 0.000 2.346 121 D HA 0.160 4.800 4.640 -0.001 0.000 0.248 121 D C 1.326 177.672 176.300 0.078 0.000 1.173 121 D CA -0.014 54.013 54.000 0.045 0.000 0.878 121 D CB -0.610 40.199 40.800 0.014 0.000 0.919 121 D HN 0.281 nan 8.370 nan 0.000 0.513 122 V N 0.491 120.492 119.914 0.144 0.000 2.236 122 V HA -0.425 3.695 4.120 -0.001 0.000 0.255 122 V C 2.393 178.605 176.094 0.196 0.000 1.068 122 V CA 2.279 64.730 62.300 0.252 0.000 1.044 122 V CB -0.820 31.106 31.823 0.171 0.000 0.653 122 V HN 0.215 nan 8.190 nan 0.000 0.448 123 E N -0.375 119.888 120.200 0.106 0.000 2.147 123 E HA -0.241 4.108 4.350 -0.001 0.000 0.199 123 E C 2.213 178.842 176.600 0.048 0.000 1.005 123 E CA 1.872 58.316 56.400 0.073 0.000 0.810 123 E CB -0.186 29.540 29.700 0.044 0.000 0.736 123 E HN 0.737 nan 8.360 nan 0.000 0.460 124 E N 0.074 120.287 120.200 0.022 0.000 2.016 124 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 124 E C 0.688 177.244 176.600 -0.073 0.000 0.985 124 E CA 0.535 56.922 56.400 -0.020 0.000 0.802 124 E CB -0.073 29.610 29.700 -0.028 0.000 0.762 124 E HN 0.226 nan 8.360 nan 0.000 0.448 125 R N 1.953 122.359 120.500 -0.156 0.000 2.539 125 R HA 0.142 4.481 4.340 -0.001 0.000 0.275 125 R C -0.578 175.443 176.300 -0.465 0.000 1.077 125 R CA -0.386 55.516 56.100 -0.331 0.000 1.097 125 R CB 0.457 30.473 30.300 -0.473 0.000 1.018 125 R HN -0.145 nan 8.270 nan 0.000 0.483 126 D N 1.957 122.135 120.400 -0.371 0.000 2.304 126 D HA 0.196 4.835 4.640 -0.001 0.000 0.250 126 D C -0.594 175.463 176.300 -0.404 0.000 1.107 126 D CA 0.285 54.138 54.000 -0.246 0.000 0.885 126 D CB 0.682 41.409 40.800 -0.121 0.000 1.192 126 D HN 0.276 nan 8.370 nan 0.000 0.436 127 F N 0.645 120.598 119.950 0.006 0.000 2.538 127 F HA 0.503 5.030 4.527 -0.001 0.000 0.325 127 F C 0.429 176.239 175.800 0.017 0.000 1.066 127 F CA -0.917 57.085 58.000 0.004 0.000 0.946 127 F CB 1.542 40.545 39.000 0.006 0.000 1.199 127 F HN 0.059 nan 8.300 nan 0.000 0.473 128 I N 3.714 124.424 120.570 0.234 0.000 2.476 128 I HA 0.332 4.502 4.170 -0.001 0.000 0.281 128 I C -0.887 175.293 176.117 0.105 0.000 1.040 128 I CA -0.307 61.070 61.300 0.129 0.000 1.094 128 I CB 1.361 39.382 38.000 0.034 0.000 1.219 128 I HN 0.370 nan 8.210 nan 0.000 0.450 129 I N 6.995 127.635 120.570 0.117 0.000 2.395 129 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 129 I C 0.052 176.110 176.117 -0.098 0.000 1.023 129 I CA -0.580 60.774 61.300 0.091 0.000 1.350 129 I CB 1.279 39.430 38.000 0.252 0.000 1.409 129 I HN 0.301 nan 8.210 nan 0.000 0.507 130 V N 2.743 122.591 119.914 -0.109 0.000 2.680 130 V HA 0.732 4.851 4.120 -0.001 0.000 0.309 130 V C -0.949 175.068 176.094 -0.129 0.000 1.052 130 V CA -0.425 61.739 62.300 -0.227 0.000 0.908 130 V CB 2.059 33.806 31.823 -0.128 0.000 1.001 130 V HN 0.759 nan 8.190 nan 0.000 0.431 131 D N 3.375 123.664 120.400 -0.184 0.000 2.878 131 D HA 0.423 5.062 4.640 -0.001 0.000 0.211 131 D C -2.531 173.770 176.300 0.003 0.000 1.271 131 D CA -1.187 52.818 54.000 0.008 0.000 0.845 131 D CB 3.085 43.996 40.800 0.184 0.000 1.679 131 D HN 0.281 nan 8.370 nan 0.000 0.536 132 P HA -0.055 nan 4.420 nan 0.000 0.215 132 P C 0.286 177.637 177.300 0.085 0.000 1.157 132 P CA 1.341 64.477 63.100 0.060 0.000 0.874 132 P CB 0.229 31.992 31.700 0.105 0.000 0.790 133 M N -1.045 118.623 119.600 0.113 0.000 2.383 133 M HA 0.335 4.814 4.480 -0.001 0.000 0.325 133 M C -0.672 175.729 176.300 0.168 0.000 1.092 133 M CA -1.187 54.184 55.300 0.118 0.000 0.961 133 M CB 1.703 34.347 32.600 0.072 0.000 1.672 133 M HN -0.246 nan 8.290 nan 0.000 0.438 134 L N 2.975 124.301 121.223 0.173 0.000 2.313 134 L HA 0.667 5.006 4.340 -0.001 0.000 0.273 134 L C 0.234 177.146 176.870 0.070 0.000 1.028 134 L CA 0.170 55.106 54.840 0.161 0.000 0.871 134 L CB 0.556 42.755 42.059 0.233 0.000 1.242 134 L HN 0.883 nan 8.230 nan 0.000 0.434 135 A N 2.528 125.370 122.820 0.036 0.000 2.250 135 A HA 0.124 4.444 4.320 -0.001 0.000 0.222 135 A C 1.637 179.224 177.584 0.005 0.000 1.768 135 A CA 1.067 53.114 52.037 0.017 0.000 0.660 135 A CB -0.641 18.356 19.000 -0.005 0.000 1.318 135 A HN 0.679 nan 8.150 nan 0.000 0.527 136 T N -3.921 110.630 114.554 -0.005 0.000 3.081 136 T HA 0.391 4.740 4.350 -0.001 0.000 0.255 136 T C 1.409 176.091 174.700 -0.029 0.000 1.113 136 T CA 1.240 63.333 62.100 -0.011 0.000 1.082 136 T CB 0.222 69.085 68.868 -0.007 0.000 0.939 136 T HN 1.981 nan 8.240 nan 0.000 0.506 137 G N 0.364 109.137 108.800 -0.044 0.000 2.179 137 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 137 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 137 G C 1.187 176.041 174.900 -0.077 0.000 0.977 137 G CA 0.147 45.194 45.100 -0.088 0.000 0.641 137 G HN 0.907 nan 8.290 nan 0.000 0.533 138 G N 0.850 109.624 108.800 -0.044 0.000 2.514 138 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.217 138 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.217 138 G C 1.991 176.872 174.900 -0.032 0.000 1.198 138 G CA 2.222 47.303 45.100 -0.031 0.000 0.780 138 G HN 1.019 nan 8.290 nan 0.000 0.565 139 S N 1.315 117.003 115.700 -0.020 0.000 2.368 139 S HA -0.027 4.442 4.470 -0.001 0.000 0.225 139 S C 2.755 177.341 174.600 -0.023 0.000 1.030 139 S CA 1.332 59.530 58.200 -0.002 0.000 0.999 139 S CB -0.482 62.738 63.200 0.034 0.000 0.844 139 S HN 0.646 nan 8.310 nan 0.000 0.459 140 A N 1.546 124.308 122.820 -0.097 0.000 1.858 140 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 140 A C 2.393 179.880 177.584 -0.163 0.000 1.190 140 A CA 1.713 53.602 52.037 -0.245 0.000 0.617 140 A CB -1.120 17.466 19.000 -0.689 0.000 0.827 140 A HN 0.329 nan 8.150 nan 0.000 0.443 141 V N 0.042 119.897 119.914 -0.099 0.000 2.287 141 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 141 V C 3.084 179.203 176.094 0.041 0.000 1.053 141 V CA 2.166 64.484 62.300 0.029 0.000 1.027 141 V CB -1.416 30.427 31.823 0.033 0.000 0.646 141 V HN 0.643 nan 8.190 nan 0.000 0.447 142 A N -0.046 122.774 122.820 -0.000 0.000 1.917 142 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 142 A C 2.429 180.002 177.584 -0.018 0.000 1.182 142 A CA 2.453 54.484 52.037 -0.009 0.000 0.633 142 A CB -0.865 18.116 19.000 -0.032 0.000 0.819 142 A HN 0.621 nan 8.150 nan 0.000 0.448 143 A N -0.138 122.669 122.820 -0.023 0.000 1.902 143 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 143 A C 2.133 179.676 177.584 -0.069 0.000 1.181 143 A CA 1.551 53.573 52.037 -0.025 0.000 0.623 143 A CB -0.598 18.416 19.000 0.023 0.000 0.818 143 A HN 0.523 nan 8.150 nan 0.000 0.443 144 I N -0.239 120.260 120.570 -0.119 0.000 2.202 144 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 144 I C 1.856 177.852 176.117 -0.202 0.000 1.091 144 I CA 1.343 62.493 61.300 -0.250 0.000 1.368 144 I CB -0.593 37.055 38.000 -0.587 0.000 1.058 144 I HN 0.227 nan 8.210 nan 0.000 0.410 145 D N 1.394 121.759 120.400 -0.057 0.000 2.133 145 D HA -0.201 4.439 4.640 -0.001 0.000 0.195 145 D C 2.269 178.560 176.300 -0.015 0.000 0.997 145 D CA 1.734 55.764 54.000 0.049 0.000 0.840 145 D CB -0.170 40.683 40.800 0.088 0.000 0.947 145 D HN 0.375 nan 8.370 nan 0.000 0.452 146 A N 0.672 123.466 122.820 -0.043 0.000 1.908 146 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 146 A C 2.442 179.973 177.584 -0.089 0.000 1.181 146 A CA 1.038 53.039 52.037 -0.060 0.000 0.627 146 A CB -0.741 18.220 19.000 -0.065 0.000 0.818 146 A HN 0.218 nan 8.150 nan 0.000 0.445 147 L N -1.059 120.091 121.223 -0.121 0.000 2.072 147 L HA -0.141 4.199 4.340 -0.001 0.000 0.205 147 L C 2.598 179.416 176.870 -0.087 0.000 1.079 147 L CA 1.450 56.194 54.840 -0.160 0.000 0.752 147 L CB -0.411 41.518 42.059 -0.217 0.000 0.906 147 L HN 0.363 nan 8.230 nan 0.000 0.436 148 K N 0.250 120.614 120.400 -0.060 0.000 2.103 148 K HA -0.256 4.063 4.320 -0.001 0.000 0.207 148 K C 2.108 178.707 176.600 -0.000 0.000 1.048 148 K CA 1.410 57.689 56.287 -0.012 0.000 0.930 148 K CB -0.115 32.393 32.500 0.014 0.000 0.716 148 K HN 0.121 nan 8.250 nan 0.000 0.444 149 K N 0.753 121.147 120.400 -0.009 0.000 2.209 149 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 149 K C 1.667 178.260 176.600 -0.011 0.000 1.048 149 K CA 1.189 57.473 56.287 -0.005 0.000 0.940 149 K CB 0.152 32.645 32.500 -0.010 0.000 0.729 149 K HN -0.103 nan 8.250 nan 0.000 0.451 150 R N -1.140 119.345 120.500 -0.025 0.000 2.317 150 R HA 0.146 4.485 4.340 -0.001 0.000 0.208 150 R C 0.317 176.622 176.300 0.008 0.000 0.914 150 R CA 0.685 56.773 56.100 -0.019 0.000 1.060 150 R CB 0.863 31.134 30.300 -0.048 0.000 1.015 150 R HN 0.342 nan 8.270 nan 0.000 0.498 151 G N -0.256 108.554 108.800 0.017 0.000 2.204 151 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.244 151 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.244 151 G C -0.166 174.778 174.900 0.074 0.000 1.062 151 G CA 0.026 45.150 45.100 0.039 0.000 0.798 151 G HN 0.456 nan 8.290 nan 0.000 0.496 152 A N -0.186 122.691 122.820 0.094 0.000 2.274 152 A HA 0.768 5.088 4.320 -0.001 0.000 0.309 152 A C 0.893 178.555 177.584 0.129 0.000 1.226 152 A CA -0.292 51.859 52.037 0.189 0.000 0.853 152 A CB 0.718 19.914 19.000 0.327 0.000 1.146 152 A HN 0.299 nan 8.150 nan 0.000 0.518 153 K N 0.981 121.445 120.400 0.108 0.000 2.437 153 K HA 0.188 4.507 4.320 -0.001 0.000 0.205 153 K C -0.039 176.607 176.600 0.076 0.000 1.026 153 K CA 0.229 56.561 56.287 0.076 0.000 1.153 153 K CB 0.449 32.981 32.500 0.053 0.000 0.863 153 K HN 0.507 nan 8.250 nan 0.000 0.502 154 S N 1.202 116.964 115.700 0.105 0.000 2.776 154 S HA 0.498 4.968 4.470 -0.001 0.000 0.284 154 S C -1.081 173.607 174.600 0.146 0.000 1.160 154 S CA -0.645 57.611 58.200 0.094 0.000 1.051 154 S CB 0.449 63.679 63.200 0.049 0.000 1.037 154 S HN 0.127 nan 8.310 nan 0.000 0.485 155 I N 4.409 125.058 120.570 0.132 0.000 2.499 155 I HA 0.501 4.671 4.170 -0.001 0.000 0.288 155 I C -0.540 175.678 176.117 0.168 0.000 1.048 155 I CA -0.669 60.723 61.300 0.153 0.000 1.062 155 I CB 2.247 40.297 38.000 0.084 0.000 1.238 155 I HN 0.365 nan 8.210 nan 0.000 0.426 156 K N 5.257 125.787 120.400 0.216 0.000 2.371 156 K HA 0.567 4.887 4.320 -0.001 0.000 0.251 156 K C -1.477 175.323 176.600 0.333 0.000 0.934 156 K CA -0.736 55.732 56.287 0.302 0.000 0.798 156 K CB 3.022 35.741 32.500 0.364 0.000 1.204 156 K HN 0.324 nan 8.250 nan 0.000 0.427 157 F N 3.124 123.192 119.950 0.195 0.000 2.469 157 F HA 0.558 5.085 4.527 -0.001 0.000 0.332 157 F C -0.787 175.146 175.800 0.222 0.000 1.103 157 F CA -0.761 57.326 58.000 0.145 0.000 0.979 157 F CB 1.431 40.472 39.000 0.069 0.000 1.137 157 F HN 0.413 nan 8.300 nan 0.000 0.463 158 M N 7.460 126.719 119.600 -0.568 0.000 2.386 158 M HA 0.629 5.108 4.480 -0.001 0.000 0.293 158 M C -1.776 174.205 176.300 -0.532 0.000 1.120 158 M CA -0.287 54.836 55.300 -0.295 0.000 0.909 158 M CB 1.405 33.959 32.600 -0.077 0.000 1.661 158 M HN 0.911 nan 8.290 nan 0.000 0.452 159 C N 2.054 121.219 119.300 -0.225 0.000 3.332 159 C HA 0.541 5.001 4.460 -0.001 0.000 0.329 159 C C 0.679 175.666 174.990 -0.005 0.000 1.434 159 C CA -0.887 58.056 59.018 -0.124 0.000 1.314 159 C CB 0.621 28.357 27.740 -0.008 0.000 1.664 159 C HN 1.027 nan 8.230 nan 0.000 0.457 160 L N 0.602 121.837 121.223 0.021 0.000 2.056 160 L HA 0.324 4.663 4.340 -0.001 0.000 0.202 160 L C 0.477 177.381 176.870 0.056 0.000 1.086 160 L CA 1.065 55.929 54.840 0.040 0.000 0.758 160 L CB -0.178 41.899 42.059 0.030 0.000 0.912 160 L HN 0.601 nan 8.230 nan 0.000 0.446 161 I N -0.308 120.303 120.570 0.068 0.000 2.441 161 I HA 0.538 4.708 4.170 -0.001 0.000 0.295 161 I C -0.427 175.741 176.117 0.084 0.000 0.994 161 I CA -0.520 60.823 61.300 0.072 0.000 1.144 161 I CB 1.853 39.898 38.000 0.076 0.000 1.314 161 I HN 0.024 nan 8.210 nan 0.000 0.445 162 A N 4.166 127.030 122.820 0.073 0.000 2.454 162 A HA 0.933 5.252 4.320 -0.001 0.000 0.302 162 A C -0.862 176.752 177.584 0.050 0.000 1.079 162 A CA -0.624 51.459 52.037 0.076 0.000 0.731 162 A CB 1.721 20.773 19.000 0.086 0.000 1.299 162 A HN 0.795 nan 8.150 nan 0.000 0.413 163 A N 1.936 124.782 122.820 0.043 0.000 2.306 163 A HA 0.771 5.090 4.320 -0.001 0.000 0.330 163 A C -2.011 175.582 177.584 0.015 0.000 1.146 163 A CA -1.813 50.242 52.037 0.031 0.000 0.827 163 A CB 0.493 19.513 19.000 0.033 0.000 1.178 163 A HN 0.470 nan 8.150 nan 0.000 0.490 164 P HA -0.236 nan 4.420 nan 0.000 0.214 164 P C 1.227 178.522 177.300 -0.007 0.000 1.163 164 P CA 1.936 65.034 63.100 -0.002 0.000 0.889 164 P CB 0.106 31.806 31.700 -0.001 0.000 0.790 165 E N -0.502 119.696 120.200 -0.003 0.000 2.049 165 E HA -0.193 4.156 4.350 -0.001 0.000 0.198 165 E C 2.347 178.936 176.600 -0.018 0.000 1.007 165 E CA 2.069 58.463 56.400 -0.009 0.000 0.809 165 E CB -1.928 27.771 29.700 -0.002 0.000 0.749 165 E HN 0.273 nan 8.360 nan 0.000 0.450 166 G N 1.415 110.206 108.800 -0.014 0.000 2.422 166 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 166 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 166 G C 1.859 176.730 174.900 -0.048 0.000 1.146 166 G CA 1.122 46.203 45.100 -0.031 0.000 0.769 166 G HN 0.224 nan 8.290 nan 0.000 0.547 167 V N 0.618 120.513 119.914 -0.032 0.000 2.307 167 V HA -0.133 3.987 4.120 -0.001 0.000 0.245 167 V C 2.678 178.744 176.094 -0.047 0.000 1.045 167 V CA 2.249 64.525 62.300 -0.039 0.000 1.024 167 V CB -0.341 31.465 31.823 -0.029 0.000 0.651 167 V HN 0.435 nan 8.190 nan 0.000 0.449 168 K N 0.196 120.572 120.400 -0.039 0.000 2.057 168 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 168 K C 2.196 178.770 176.600 -0.044 0.000 1.049 168 K CA 1.493 57.757 56.287 -0.038 0.000 0.931 168 K CB -0.339 32.143 32.500 -0.031 0.000 0.714 168 K HN 0.419 nan 8.250 nan 0.000 0.440 169 A N 0.587 123.379 122.820 -0.047 0.000 1.908 169 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 169 A C 2.206 179.755 177.584 -0.059 0.000 1.181 169 A CA 1.843 53.848 52.037 -0.053 0.000 0.627 169 A CB -0.622 18.346 19.000 -0.053 0.000 0.818 169 A HN 0.187 nan 8.150 nan 0.000 0.445 170 V N -0.576 119.298 119.914 -0.067 0.000 2.379 170 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 170 V C 2.401 178.483 176.094 -0.020 0.000 1.044 170 V CA 2.162 64.430 62.300 -0.052 0.000 1.036 170 V CB -0.780 30.974 31.823 -0.116 0.000 0.664 170 V HN 0.658 nan 8.190 nan 0.000 0.453 171 E N 0.227 120.405 120.200 -0.036 0.000 2.033 171 E HA -0.230 4.119 4.350 -0.001 0.000 0.199 171 E C 2.315 178.895 176.600 -0.034 0.000 1.011 171 E CA 2.311 58.693 56.400 -0.030 0.000 0.815 171 E CB -0.333 29.344 29.700 -0.039 0.000 0.755 171 E HN 0.587 nan 8.360 nan 0.000 0.451 172 T N 0.287 114.811 114.554 -0.049 0.000 2.580 172 T HA -0.269 4.080 4.350 -0.001 0.000 0.265 172 T C 1.859 176.497 174.700 -0.103 0.000 1.063 172 T CA 1.784 63.846 62.100 -0.064 0.000 1.170 172 T CB -0.550 68.281 68.868 -0.062 0.000 0.863 172 T HN 0.345 nan 8.240 nan 0.000 0.418 173 A N 0.719 123.454 122.820 -0.142 0.000 1.972 173 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 173 A C 0.935 178.194 177.584 -0.541 0.000 1.169 173 A CA 1.118 52.965 52.037 -0.318 0.000 0.635 173 A CB -0.220 18.599 19.000 -0.302 0.000 0.810 173 A HN 0.672 nan 8.150 nan 0.000 0.446 174 H N -1.601 117.445 119.070 -0.041 0.000 2.651 174 H HA 0.185 4.740 4.556 -0.001 0.000 0.252 174 H C -2.302 173.012 175.328 -0.025 0.000 1.365 174 H CA -1.193 54.838 56.048 -0.029 0.000 1.539 174 H CB 0.998 30.741 29.762 -0.032 0.000 1.621 174 H HN 0.293 nan 8.280 nan 0.000 0.526 175 P HA -0.097 nan 4.420 nan 0.000 0.226 175 P C 0.783 178.111 177.300 0.046 0.000 1.153 175 P CA 0.846 63.966 63.100 0.034 0.000 0.777 175 P CB 0.409 32.114 31.700 0.009 0.000 0.794 176 D N -0.325 120.119 120.400 0.072 0.000 2.328 176 D HA 0.022 4.661 4.640 -0.001 0.000 0.226 176 D C 0.234 176.576 176.300 0.070 0.000 1.066 176 D CA -0.129 53.911 54.000 0.067 0.000 0.861 176 D CB -0.247 40.595 40.800 0.070 0.000 0.912 176 D HN 0.021 nan 8.370 nan 0.000 0.521 177 V N 1.415 121.371 119.914 0.070 0.000 2.417 177 V HA 0.186 4.306 4.120 -0.001 0.000 0.291 177 V C 0.006 176.134 176.094 0.058 0.000 1.024 177 V CA -0.920 61.423 62.300 0.070 0.000 0.861 177 V CB 1.897 33.748 31.823 0.048 0.000 0.985 177 V HN -0.014 nan 8.190 nan 0.000 0.436 178 D N 3.749 124.192 120.400 0.071 0.000 2.312 178 D HA 0.556 5.196 4.640 -0.001 0.000 0.248 178 D C -0.386 175.869 176.300 -0.076 0.000 1.086 178 D CA 0.008 53.999 54.000 -0.014 0.000 0.948 178 D CB 2.256 43.065 40.800 0.016 0.000 1.162 178 D HN 0.314 nan 8.370 nan 0.000 0.446 179 I N 1.299 121.737 120.570 -0.221 0.000 2.465 179 I HA 0.217 4.386 4.170 -0.001 0.000 0.291 179 I C -1.087 174.810 176.117 -0.367 0.000 1.014 179 I CA -0.827 60.401 61.300 -0.121 0.000 1.093 179 I CB 1.348 39.350 38.000 0.002 0.000 1.267 179 I HN 0.162 nan 8.210 nan 0.000 0.431 180 Y N 6.717 127.051 120.300 0.055 0.000 2.345 180 Y HA 0.605 5.154 4.550 -0.001 0.000 0.331 180 Y C 0.125 175.922 175.900 -0.172 0.000 0.959 180 Y CA -0.819 57.190 58.100 -0.151 0.000 1.204 180 Y CB 1.310 39.677 38.460 -0.155 0.000 1.135 180 Y HN 0.365 nan 8.280 nan 0.000 0.477 181 I N -1.061 119.440 120.570 -0.116 0.000 3.067 181 I HA 0.938 5.107 4.170 -0.001 0.000 0.312 181 I C 0.158 176.244 176.117 -0.052 0.000 1.073 181 I CA -1.113 60.163 61.300 -0.041 0.000 1.016 181 I CB 2.526 40.526 38.000 -0.001 0.000 1.227 181 I HN 0.484 nan 8.210 nan 0.000 0.456 182 A N 2.422 125.264 122.820 0.038 0.000 2.229 182 A HA 0.849 5.169 4.320 -0.001 0.000 0.211 182 A C 0.785 178.414 177.584 0.077 0.000 1.193 182 A CA 0.497 52.591 52.037 0.095 0.000 0.879 182 A CB -0.002 19.067 19.000 0.116 0.000 0.911 182 A HN 1.258 nan 8.150 nan 0.000 0.492 183 A N -0.934 121.917 122.820 0.051 0.000 2.582 183 A HA 0.564 4.883 4.320 -0.001 0.000 0.297 183 A C -1.807 175.799 177.584 0.037 0.000 1.059 183 A CA -0.372 51.693 52.037 0.046 0.000 0.705 183 A CB 0.519 19.550 19.000 0.052 0.000 1.279 183 A HN 0.718 nan 8.150 nan 0.000 0.404 184 L N 2.278 123.518 121.223 0.028 0.000 2.295 184 L HA 0.571 4.911 4.340 -0.001 0.000 0.281 184 L C -0.593 176.292 176.870 0.026 0.000 1.018 184 L CA -0.094 54.760 54.840 0.022 0.000 0.841 184 L CB 0.713 42.776 42.059 0.007 0.000 1.218 184 L HN 0.740 nan 8.230 nan 0.000 0.424 185 D N 1.481 121.901 120.400 0.033 0.000 2.398 185 D HA 0.092 4.732 4.640 -0.001 0.000 0.264 185 D C 1.031 177.348 176.300 0.028 0.000 1.263 185 D CA 0.165 54.185 54.000 0.034 0.000 1.037 185 D CB 0.728 41.555 40.800 0.045 0.000 1.101 185 D HN 0.696 nan 8.370 nan 0.000 0.551 186 E N -0.567 119.650 120.200 0.029 0.000 2.140 186 E HA 0.002 4.352 4.350 -0.001 0.000 0.191 186 E C 0.417 177.032 176.600 0.025 0.000 0.973 186 E CA 0.347 56.761 56.400 0.023 0.000 0.829 186 E CB 0.666 30.379 29.700 0.021 0.000 0.781 186 E HN 0.432 nan 8.360 nan 0.000 0.466 187 R N -0.641 119.879 120.500 0.034 0.000 2.921 187 R HA 0.472 4.811 4.340 -0.001 0.000 0.268 187 R C -1.417 174.913 176.300 0.051 0.000 1.008 187 R CA -0.909 55.212 56.100 0.036 0.000 0.876 187 R CB 0.579 30.897 30.300 0.031 0.000 1.395 187 R HN -0.003 nan 8.270 nan 0.000 0.443 188 L N 1.026 122.281 121.223 0.053 0.000 2.322 188 L HA 0.559 4.899 4.340 -0.001 0.000 0.269 188 L C -0.657 176.263 176.870 0.084 0.000 1.012 188 L CA -1.338 53.548 54.840 0.077 0.000 0.815 188 L CB 1.830 43.928 42.059 0.065 0.000 1.295 188 L HN 0.830 nan 8.230 nan 0.000 0.438 189 N N -1.683 117.091 118.700 0.123 0.000 2.518 189 N HA 0.174 4.914 4.740 -0.001 0.000 0.284 189 N C 0.091 175.677 175.510 0.127 0.000 1.230 189 N CA -0.733 52.388 53.050 0.119 0.000 0.941 189 N CB 0.476 39.042 38.487 0.131 0.000 1.219 189 N HN 0.380 nan 8.380 nan 0.000 0.560 190 D N -0.907 119.552 120.400 0.098 0.000 2.280 190 D HA -0.174 4.465 4.640 -0.001 0.000 0.206 190 D C 0.540 176.802 176.300 -0.064 0.000 0.988 190 D CA 1.649 55.648 54.000 -0.001 0.000 0.886 190 D CB -0.221 40.536 40.800 -0.073 0.000 0.914 190 D HN 0.624 nan 8.370 nan 0.000 0.473 191 H N -1.518 117.612 119.070 0.100 0.000 2.539 191 H HA 0.336 4.891 4.556 -0.001 0.000 0.269 191 H C 1.544 177.021 175.328 0.249 0.000 0.980 191 H CA 0.622 56.769 56.048 0.165 0.000 1.152 191 H CB 0.653 30.508 29.762 0.156 0.000 1.407 191 H HN 0.162 nan 8.280 nan 0.000 0.564 192 G N -0.547 108.425 108.800 0.288 0.000 2.141 192 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.231 192 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.231 192 G C -0.502 174.489 174.900 0.151 0.000 0.984 192 G CA -0.418 44.787 45.100 0.174 0.000 0.660 192 G HN 0.267 nan 8.290 nan 0.000 0.525 193 Y N 0.209 120.559 120.300 0.082 0.000 2.301 193 Y HA 0.621 5.170 4.550 -0.001 0.000 0.325 193 Y C 1.477 177.409 175.900 0.054 0.000 1.203 193 Y CA -1.029 57.109 58.100 0.063 0.000 1.255 193 Y CB 0.674 39.164 38.460 0.050 0.000 1.232 193 Y HN 0.151 nan 8.280 nan 0.000 0.501 194 I N 3.176 123.840 120.570 0.158 0.000 2.529 194 I HA 0.154 4.323 4.170 -0.001 0.000 0.284 194 I C -0.607 175.584 176.117 0.124 0.000 1.082 194 I CA -0.346 61.023 61.300 0.115 0.000 1.406 194 I CB 0.481 38.531 38.000 0.083 0.000 1.405 194 I HN 0.172 nan 8.210 nan 0.000 0.548 195 V N 8.179 128.148 119.914 0.092 0.000 2.417 195 V HA 0.213 4.333 4.120 -0.001 0.000 0.291 195 V C -1.772 174.355 176.094 0.055 0.000 1.024 195 V CA -1.149 61.195 62.300 0.073 0.000 0.861 195 V CB 1.557 33.416 31.823 0.061 0.000 0.985 195 V HN 0.615 nan 8.190 nan 0.000 0.436 196 P HA 0.090 nan 4.420 nan 0.000 0.222 196 P C 1.117 178.459 177.300 0.070 0.000 1.153 196 P CA 1.445 64.574 63.100 0.049 0.000 0.798 196 P CB 0.162 31.882 31.700 0.033 0.000 0.796 197 G N 0.684 109.530 108.800 0.077 0.000 2.582 197 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.288 197 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.288 197 G C -0.029 174.937 174.900 0.109 0.000 1.247 197 G CA 0.565 45.724 45.100 0.098 0.000 0.972 197 G HN 0.420 nan 8.290 nan 0.000 0.557 198 L N -2.659 118.647 121.223 0.139 0.000 3.695 198 L HA 0.685 5.024 4.340 -0.001 0.000 0.349 198 L C 1.136 178.089 176.870 0.139 0.000 1.304 198 L CA 0.922 55.856 54.840 0.157 0.000 1.078 198 L CB 0.126 42.327 42.059 0.236 0.000 1.440 198 L HN 2.760 nan 8.230 nan 0.000 0.620 199 G N 0.309 109.218 108.800 0.181 0.000 2.542 199 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.235 199 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.235 199 G C -0.828 174.211 174.900 0.232 0.000 1.286 199 G CA 0.204 45.448 45.100 0.240 0.000 0.904 199 G HN 0.482 nan 8.290 nan 0.000 0.577 200 D N 1.850 122.369 120.400 0.198 0.000 2.453 200 D HA 0.503 5.142 4.640 -0.001 0.000 0.223 200 D C 1.696 178.010 176.300 0.024 0.000 1.183 200 D CA 0.810 54.868 54.000 0.096 0.000 0.933 200 D CB 0.608 41.496 40.800 0.147 0.000 1.038 200 D HN 0.862 nan 8.370 nan 0.000 0.513 201 A N 3.745 126.602 122.820 0.062 0.000 1.915 201 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 201 A C 2.083 179.753 177.584 0.144 0.000 1.198 201 A CA 2.220 54.344 52.037 0.144 0.000 0.647 201 A CB -0.962 18.152 19.000 0.191 0.000 0.825 201 A HN 0.615 nan 8.150 nan 0.000 0.456 202 G N -0.639 108.256 108.800 0.158 0.000 2.446 202 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 202 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 202 G C 1.195 176.247 174.900 0.254 0.000 1.168 202 G CA 1.242 46.503 45.100 0.268 0.000 0.771 202 G HN 0.517 nan 8.290 nan 0.000 0.551 203 D N 0.327 120.792 120.400 0.108 0.000 2.117 203 D HA -0.051 4.589 4.640 -0.001 0.000 0.198 203 D C 2.693 178.978 176.300 -0.025 0.000 0.982 203 D CA 0.477 54.515 54.000 0.062 0.000 0.828 203 D CB -0.152 40.662 40.800 0.023 0.000 0.967 203 D HN 0.102 nan 8.370 nan 0.000 0.464 204 R N 0.467 120.846 120.500 -0.202 0.000 2.096 204 R HA -0.020 4.319 4.340 -0.001 0.000 0.235 204 R C 2.535 178.675 176.300 -0.266 0.000 1.127 204 R CA 0.290 56.073 56.100 -0.529 0.000 0.968 204 R CB -0.786 28.618 30.300 -1.494 0.000 0.861 204 R HN 0.308 nan 8.270 nan 0.000 0.440 205 L N -0.782 120.428 121.223 -0.022 0.000 1.993 205 L HA -0.079 4.261 4.340 -0.001 0.000 0.206 205 L C 2.104 178.895 176.870 -0.132 0.000 1.074 205 L CA 1.385 56.241 54.840 0.027 0.000 0.746 205 L CB -0.375 41.618 42.059 -0.110 0.000 0.896 205 L HN 0.040 nan 8.230 nan 0.000 0.435 206 F N -0.326 119.659 119.950 0.059 0.000 2.615 206 F HA 0.135 4.662 4.527 -0.001 0.000 0.297 206 F C 1.840 177.655 175.800 0.024 0.000 1.124 206 F CA 0.735 58.760 58.000 0.042 0.000 1.451 206 F CB -0.473 38.548 39.000 0.035 0.000 1.103 206 F HN 0.245 nan 8.300 nan 0.000 0.569 207 G N 0.677 109.571 108.800 0.158 0.000 2.166 207 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 207 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 207 G C 0.362 175.316 174.900 0.092 0.000 0.986 207 G CA 0.771 45.922 45.100 0.085 0.000 0.683 207 G HN 0.568 nan 8.290 nan 0.000 0.527 208 T N -1.919 112.713 114.554 0.131 0.000 2.792 208 T HA 0.584 4.933 4.350 -0.001 0.000 0.303 208 T C -0.087 174.643 174.700 0.051 0.000 1.310 208 T CA 0.208 62.355 62.100 0.078 0.000 1.007 208 T CB 1.696 70.606 68.868 0.071 0.000 1.335 208 T HN 0.475 nan 8.240 nan 0.000 0.504 209 K N 0.000 120.406 120.400 0.011 0.000 2.780 209 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 209 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 209 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543