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_B 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 0.000 174.848 174.900 -0.087 0.000 0.946 2 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 3 K N -0.348 119.976 120.400 -0.127 0.000 2.118 3 K HA 0.602 4.921 4.320 -0.001 0.000 0.267 3 K C -0.055 176.281 176.600 -0.440 0.000 0.991 3 K CA -0.667 55.439 56.287 -0.302 0.000 0.916 3 K CB 2.202 34.452 32.500 -0.417 0.000 1.041 3 K HN 0.707 nan 8.250 nan 0.000 0.455 4 V N 0.114 119.732 119.914 -0.492 0.000 2.459 4 V HA 0.459 4.578 4.120 -0.001 0.000 0.295 4 V C -1.342 174.388 176.094 -0.608 0.000 1.029 4 V CA -0.750 61.292 62.300 -0.430 0.000 0.874 4 V CB 0.449 32.136 31.823 -0.226 0.000 0.985 4 V HN 0.551 nan 8.190 nan 0.000 0.438 5 Y N 3.245 123.361 120.300 -0.307 0.000 2.331 5 Y HA 0.685 5.234 4.550 -0.001 0.000 0.338 5 Y C 0.230 175.939 175.900 -0.319 0.000 0.992 5 Y CA -0.828 57.133 58.100 -0.233 0.000 1.121 5 Y CB 2.080 40.450 38.460 -0.151 0.000 1.184 5 Y HN 0.584 nan 8.280 nan 0.000 0.469 6 V N 4.853 124.735 119.914 -0.054 0.000 2.394 6 V HA 0.255 4.375 4.120 -0.001 0.000 0.282 6 V C -0.616 175.558 176.094 0.133 0.000 1.031 6 V CA -0.864 61.410 62.300 -0.042 0.000 0.881 6 V CB 0.476 32.310 31.823 0.018 0.000 0.982 6 V HN 0.439 nan 8.190 nan 0.000 0.451 7 F N 4.574 124.621 119.950 0.162 0.000 2.368 7 F HA 0.324 4.851 4.527 -0.001 0.000 0.362 7 F C 1.014 176.896 175.800 0.137 0.000 1.137 7 F CA -1.905 56.188 58.000 0.155 0.000 1.161 7 F CB 0.614 39.700 39.000 0.144 0.000 1.265 7 F HN 0.675 nan 8.300 nan 0.000 0.530 8 D N 0.213 120.805 120.400 0.321 0.000 2.395 8 D HA -0.063 4.576 4.640 -0.001 0.000 0.226 8 D C 0.584 177.004 176.300 0.200 0.000 1.146 8 D CA -0.159 53.968 54.000 0.213 0.000 0.830 8 D CB -0.742 40.146 40.800 0.147 0.000 0.958 8 D HN 0.359 nan 8.370 nan 0.000 0.501 9 H N 2.471 121.620 119.070 0.131 0.000 3.034 9 H HA 0.006 4.561 4.556 -0.001 0.000 0.324 9 H C -1.274 174.102 175.328 0.080 0.000 1.015 9 H CA -0.807 55.290 56.048 0.083 0.000 1.429 9 H CB 1.467 31.261 29.762 0.053 0.000 1.429 9 H HN -0.044 nan 8.280 nan 0.000 0.585 10 P HA -0.167 nan 4.420 nan 0.000 0.218 10 P C 1.821 179.295 177.300 0.290 0.000 1.146 10 P CA 0.870 64.048 63.100 0.131 0.000 0.813 10 P CB 0.415 32.105 31.700 -0.017 0.000 0.778 11 L N -1.049 120.505 121.223 0.552 0.000 2.109 11 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 11 L C 2.770 179.762 176.870 0.205 0.000 1.086 11 L CA 1.045 56.054 54.840 0.283 0.000 0.760 11 L CB -0.504 41.600 42.059 0.075 0.000 0.910 11 L HN -0.118 nan 8.230 nan 0.000 0.437 12 I N -0.630 120.050 120.570 0.184 0.000 2.142 12 I HA -0.342 3.827 4.170 -0.001 0.000 0.240 12 I C 2.554 178.760 176.117 0.148 0.000 1.078 12 I CA 1.330 62.708 61.300 0.129 0.000 1.343 12 I CB -0.384 37.706 38.000 0.150 0.000 1.046 12 I HN 0.321 nan 8.210 nan 0.000 0.405 13 Q N -0.160 119.745 119.800 0.175 0.000 2.077 13 Q HA -0.323 4.016 4.340 -0.001 0.000 0.206 13 Q C 2.199 178.282 176.000 0.139 0.000 0.989 13 Q CA 2.308 58.195 55.803 0.140 0.000 0.853 13 Q CB -0.294 28.526 28.738 0.136 0.000 0.907 13 Q HN 0.523 nan 8.270 nan 0.000 0.418 14 H N 0.545 119.684 119.070 0.115 0.000 2.267 14 H HA -0.088 4.468 4.556 -0.001 0.000 0.297 14 H C 1.720 177.171 175.328 0.204 0.000 1.080 14 H CA 2.003 58.141 56.048 0.149 0.000 1.278 14 H CB 0.182 30.030 29.762 0.143 0.000 1.365 14 H HN 0.028 nan 8.280 nan 0.000 0.489 15 K N -0.393 120.088 120.400 0.135 0.000 2.147 15 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 15 K C 2.166 178.793 176.600 0.045 0.000 1.049 15 K CA 1.057 57.393 56.287 0.081 0.000 0.936 15 K CB -0.189 32.352 32.500 0.067 0.000 0.722 15 K HN 0.186 nan 8.250 nan 0.000 0.446 16 L N 1.461 122.704 121.223 0.032 0.000 2.042 16 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 16 L C 2.047 178.909 176.870 -0.015 0.000 1.076 16 L CA 1.916 56.763 54.840 0.011 0.000 0.749 16 L CB -0.831 41.248 42.059 0.033 0.000 0.893 16 L HN 0.116 nan 8.230 nan 0.000 0.432 17 T N -1.258 113.255 114.554 -0.069 0.000 2.665 17 T HA -0.256 4.093 4.350 -0.001 0.000 0.268 17 T C 1.664 176.206 174.700 -0.264 0.000 1.035 17 T CA 2.217 64.198 62.100 -0.198 0.000 1.151 17 T CB -0.481 68.176 68.868 -0.353 0.000 0.862 17 T HN 0.381 nan 8.240 nan 0.000 0.438 18 Y N 0.435 120.670 120.300 -0.108 0.000 2.457 18 Y HA 0.189 4.739 4.550 -0.001 0.000 0.292 18 Y C 2.154 178.060 175.900 0.010 0.000 1.125 18 Y CA 0.132 58.198 58.100 -0.057 0.000 1.254 18 Y CB -0.438 37.968 38.460 -0.088 0.000 1.012 18 Y HN 0.211 nan 8.280 nan 0.000 0.555 19 I N -0.286 120.346 120.570 0.104 0.000 2.252 19 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 19 I C 2.189 178.450 176.117 0.240 0.000 1.102 19 I CA 1.392 62.738 61.300 0.077 0.000 1.385 19 I CB -0.267 37.669 38.000 -0.108 0.000 1.064 19 I HN 0.167 nan 8.210 nan 0.000 0.414 20 R N 0.280 120.855 120.500 0.126 0.000 2.073 20 R HA -0.079 4.260 4.340 -0.001 0.000 0.229 20 R C 0.922 177.275 176.300 0.089 0.000 1.120 20 R CA 0.417 56.587 56.100 0.116 0.000 0.967 20 R CB -0.360 29.967 30.300 0.045 0.000 0.862 20 R HN 0.258 nan 8.270 nan 0.000 0.436 21 D N 2.076 122.499 120.400 0.039 0.000 2.581 21 D HA -0.113 4.526 4.640 -0.001 0.000 0.238 21 D C 0.750 177.084 176.300 0.058 0.000 1.145 21 D CA 0.461 54.472 54.000 0.019 0.000 0.866 21 D CB 0.788 41.578 40.800 -0.018 0.000 1.151 21 D HN 0.269 nan 8.370 nan 0.000 0.500 22 K N 3.459 123.878 120.400 0.032 0.000 2.211 22 K HA -0.176 4.143 4.320 -0.001 0.000 0.204 22 K C 0.916 177.532 176.600 0.027 0.000 1.047 22 K CA 0.980 57.280 56.287 0.022 0.000 0.935 22 K CB 0.025 32.527 32.500 0.004 0.000 0.728 22 K HN 0.259 nan 8.250 nan 0.000 0.452 23 N N 0.885 119.608 118.700 0.039 0.000 2.515 23 N HA -0.034 4.706 4.740 -0.001 0.000 0.185 23 N C -0.224 175.327 175.510 0.070 0.000 1.109 23 N CA 0.642 53.719 53.050 0.045 0.000 0.903 23 N CB 0.075 38.589 38.487 0.045 0.000 0.969 23 N HN 0.191 nan 8.380 nan 0.000 0.450 24 T N 1.112 115.728 114.554 0.103 0.000 2.769 24 T HA 0.265 4.614 4.350 -0.001 0.000 0.293 24 T C 1.032 175.799 174.700 0.112 0.000 0.931 24 T CA -0.414 61.770 62.100 0.140 0.000 1.139 24 T CB 0.991 69.992 68.868 0.221 0.000 0.881 24 T HN 0.115 nan 8.240 nan 0.000 0.532 25 G N 1.894 110.747 108.800 0.088 0.000 2.667 25 G HA2 0.166 4.125 3.960 -0.001 0.000 0.250 25 G HA3 0.166 4.125 3.960 -0.001 0.000 0.250 25 G C 1.339 176.291 174.900 0.086 0.000 1.212 25 G CA -0.217 44.919 45.100 0.060 0.000 0.874 25 G HN 0.685 nan 8.290 nan 0.000 0.561 26 T N -0.919 113.664 114.554 0.047 0.000 2.720 26 T HA -0.192 4.158 4.350 -0.001 0.000 0.268 26 T C 2.234 177.001 174.700 0.111 0.000 1.037 26 T CA 2.309 64.445 62.100 0.061 0.000 1.144 26 T CB -0.345 68.538 68.868 0.025 0.000 0.864 26 T HN 0.558 nan 8.240 nan 0.000 0.444 27 K N 0.072 120.517 120.400 0.074 0.000 2.057 27 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 27 K C 2.398 179.037 176.600 0.065 0.000 1.049 27 K CA 1.663 57.984 56.287 0.057 0.000 0.931 27 K CB -0.129 32.392 32.500 0.035 0.000 0.714 27 K HN 0.476 nan 8.250 nan 0.000 0.440 28 E N -0.400 119.848 120.200 0.081 0.000 2.047 28 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 28 E C 1.846 178.498 176.600 0.087 0.000 0.987 28 E CA 1.043 57.483 56.400 0.066 0.000 0.799 28 E CB -0.161 29.582 29.700 0.073 0.000 0.752 28 E HN 0.259 nan 8.360 nan 0.000 0.449 29 F N 1.960 121.912 119.950 0.003 0.000 2.027 29 F HA -0.308 4.219 4.527 -0.001 0.000 0.297 29 F C 2.583 178.372 175.800 -0.019 0.000 1.129 29 F CA 2.156 60.158 58.000 0.004 0.000 1.195 29 F CB -0.249 38.755 39.000 0.007 0.000 0.960 29 F HN -0.152 nan 8.300 nan 0.000 0.485 30 R N 0.301 120.900 120.500 0.165 0.000 2.136 30 R HA -0.266 4.073 4.340 -0.001 0.000 0.242 30 R C 2.240 178.499 176.300 -0.067 0.000 1.131 30 R CA 2.496 58.612 56.100 0.026 0.000 0.937 30 R CB -0.588 29.724 30.300 0.020 0.000 0.863 30 R HN 0.452 nan 8.270 nan 0.000 0.435 31 E N 0.002 120.177 120.200 -0.043 0.000 2.110 31 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 31 E C 2.097 178.645 176.600 -0.086 0.000 0.988 31 E CA 1.224 57.589 56.400 -0.057 0.000 0.804 31 E CB -0.039 29.640 29.700 -0.035 0.000 0.745 31 E HN 0.354 nan 8.360 nan 0.000 0.458 32 L N 0.052 121.206 121.223 -0.115 0.000 2.072 32 L HA -0.160 4.179 4.340 -0.001 0.000 0.205 32 L C 2.329 179.092 176.870 -0.177 0.000 1.079 32 L CA 0.603 55.363 54.840 -0.134 0.000 0.752 32 L CB -0.117 41.860 42.059 -0.137 0.000 0.906 32 L HN 0.048 nan 8.230 nan 0.000 0.436 33 V N -0.263 119.487 119.914 -0.273 0.000 2.295 33 V HA -0.341 3.778 4.120 -0.001 0.000 0.246 33 V C 2.310 178.319 176.094 -0.141 0.000 1.049 33 V CA 2.134 64.282 62.300 -0.253 0.000 1.024 33 V CB -0.562 31.065 31.823 -0.326 0.000 0.648 33 V HN 0.590 nan 8.190 nan 0.000 0.447 34 D N -0.129 120.200 120.400 -0.119 0.000 2.133 34 D HA -0.240 4.399 4.640 -0.001 0.000 0.195 34 D C 2.068 178.323 176.300 -0.074 0.000 0.997 34 D CA 1.835 55.786 54.000 -0.082 0.000 0.840 34 D CB 0.123 40.881 40.800 -0.070 0.000 0.947 34 D HN 0.612 nan 8.370 nan 0.000 0.452 35 E N -0.224 119.929 120.200 -0.078 0.000 2.031 35 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 35 E C 2.344 178.903 176.600 -0.069 0.000 0.994 35 E CA 0.893 57.250 56.400 -0.072 0.000 0.800 35 E CB 0.130 29.790 29.700 -0.067 0.000 0.752 35 E HN 0.156 nan 8.360 nan 0.000 0.447 36 V N 1.207 121.081 119.914 -0.066 0.000 2.720 36 V HA -0.250 3.870 4.120 -0.001 0.000 0.256 36 V C 2.121 178.197 176.094 -0.030 0.000 1.082 36 V CA 1.559 63.833 62.300 -0.043 0.000 1.101 36 V CB -0.708 31.093 31.823 -0.036 0.000 0.693 36 V HN 0.305 nan 8.190 nan 0.000 0.479 37 A N 0.124 122.918 122.820 -0.044 0.000 1.854 37 A HA -0.172 4.147 4.320 -0.001 0.000 0.214 37 A C 2.430 179.995 177.584 -0.032 0.000 1.192 37 A CA 2.263 54.280 52.037 -0.033 0.000 0.611 37 A CB -0.987 17.986 19.000 -0.045 0.000 0.832 37 A HN 0.455 nan 8.150 nan 0.000 0.442 38 T N 0.847 115.373 114.554 -0.045 0.000 2.720 38 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 38 T C 1.804 176.475 174.700 -0.049 0.000 1.037 38 T CA 1.524 63.596 62.100 -0.046 0.000 1.144 38 T CB -0.443 68.389 68.868 -0.060 0.000 0.864 38 T HN 0.350 nan 8.240 nan 0.000 0.444 39 L N 0.074 121.251 121.223 -0.077 0.000 2.046 39 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 39 L C 2.689 179.508 176.870 -0.085 0.000 1.077 39 L CA 1.342 56.114 54.840 -0.114 0.000 0.747 39 L CB -0.524 41.440 42.059 -0.159 0.000 0.896 39 L HN 0.316 nan 8.230 nan 0.000 0.432 40 M N -0.893 118.684 119.600 -0.039 0.000 2.319 40 M HA -0.106 4.373 4.480 -0.001 0.000 0.265 40 M C 2.464 178.717 176.300 -0.079 0.000 1.068 40 M CA 1.345 56.631 55.300 -0.023 0.000 1.118 40 M CB -0.341 32.385 32.600 0.210 0.000 1.395 40 M HN 0.298 nan 8.290 nan 0.000 0.435 41 A N 0.164 122.961 122.820 -0.040 0.000 1.933 41 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 41 A C 1.939 179.480 177.584 -0.072 0.000 1.175 41 A CA 1.352 53.356 52.037 -0.056 0.000 0.628 41 A CB -0.894 18.088 19.000 -0.030 0.000 0.814 41 A HN 0.492 nan 8.150 nan 0.000 0.444 42 F N 0.968 120.798 119.950 -0.200 0.000 2.075 42 F HA -0.149 4.377 4.527 -0.002 0.000 0.297 42 F C 2.355 177.993 175.800 -0.269 0.000 1.113 42 F CA 2.092 59.970 58.000 -0.203 0.000 1.218 42 F CB -0.124 38.761 39.000 -0.191 0.000 0.984 42 F HN 0.235 nan 8.300 nan 0.000 0.472 43 E N 0.341 120.340 120.200 -0.335 0.000 2.085 43 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 43 E C 2.513 178.793 176.600 -0.533 0.000 0.994 43 E CA 1.601 57.618 56.400 -0.638 0.000 0.801 43 E CB -0.698 28.143 29.700 -1.432 0.000 0.743 43 E HN 0.525 nan 8.360 nan 0.000 0.453 44 I N 1.494 121.818 120.570 -0.410 0.000 2.315 44 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 44 I C 2.037 177.975 176.117 -0.299 0.000 1.117 44 I CA 1.513 62.633 61.300 -0.300 0.000 1.404 44 I CB -0.030 37.764 38.000 -0.344 0.000 1.071 44 I HN 0.111 nan 8.210 nan 0.000 0.419 45 T N -2.237 112.142 114.554 -0.291 0.000 3.215 45 T HA -0.086 4.263 4.350 -0.001 0.000 0.254 45 T C 1.714 176.242 174.700 -0.287 0.000 1.149 45 T CA 0.072 62.018 62.100 -0.256 0.000 1.042 45 T CB -0.522 68.214 68.868 -0.220 0.000 0.966 45 T HN 0.338 nan 8.240 nan 0.000 0.534 46 R N 0.979 121.278 120.500 -0.334 0.000 2.293 46 R HA -0.092 4.247 4.340 -0.001 0.000 0.219 46 R C 1.001 177.184 176.300 -0.195 0.000 1.091 46 R CA 1.181 57.095 56.100 -0.311 0.000 1.004 46 R CB -0.200 29.922 30.300 -0.296 0.000 0.865 46 R HN 0.328 nan 8.270 nan 0.000 0.469 47 D N 0.582 120.882 120.400 -0.166 0.000 2.162 47 D HA -0.028 4.611 4.640 -0.001 0.000 0.205 47 D C 0.450 176.691 176.300 -0.097 0.000 0.964 47 D CA 0.354 54.286 54.000 -0.112 0.000 0.847 47 D CB -0.151 40.591 40.800 -0.097 0.000 0.988 47 D HN 0.141 nan 8.370 nan 0.000 0.480 48 L N 2.433 123.590 121.223 -0.110 0.000 3.184 48 L HA -0.140 4.199 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 -0.498 54.288 54.840 -0.091 0.000 0.842 48 L CB -0.629 41.369 42.059 -0.102 0.000 1.260 48 L HN -0.073 nan 8.230 nan 0.000 0.573 49 P HA 0.202 nan 4.420 nan 0.000 0.271 49 P C -0.649 176.626 177.300 -0.042 0.000 1.216 49 P CA -0.112 62.961 63.100 -0.044 0.000 0.776 49 P CB 0.664 32.342 31.700 -0.036 0.000 0.881 50 L N 2.039 123.240 121.223 -0.036 0.000 2.329 50 L HA 0.503 4.842 4.340 -0.001 0.000 0.279 50 L C 0.503 177.358 176.870 -0.025 0.000 1.014 50 L CA -0.533 54.288 54.840 -0.032 0.000 0.814 50 L CB 1.677 43.717 42.059 -0.031 0.000 1.257 50 L HN 0.365 nan 8.230 nan 0.000 0.424 51 E N 2.400 122.586 120.200 -0.023 0.000 2.238 51 E HA 0.281 4.630 4.350 -0.001 0.000 0.267 51 E C -1.289 175.301 176.600 -0.016 0.000 0.887 51 E CA -0.683 55.706 56.400 -0.019 0.000 0.769 51 E CB 1.847 31.536 29.700 -0.019 0.000 1.187 51 E HN 0.643 nan 8.360 nan 0.000 0.416 52 E N 3.481 123.673 120.200 -0.014 0.000 2.133 52 E HA 0.400 4.749 4.350 -0.001 0.000 0.274 52 E C -0.231 176.363 176.600 -0.011 0.000 0.930 52 E CA -0.866 55.527 56.400 -0.012 0.000 0.770 52 E CB 1.451 31.144 29.700 -0.011 0.000 1.104 52 E HN 0.279 nan 8.360 nan 0.000 0.403 53 V N 0.520 120.427 119.914 -0.011 0.000 3.406 53 V HA 0.534 4.654 4.120 -0.001 0.000 0.305 53 V C -0.183 175.906 176.094 -0.008 0.000 1.136 53 V CA -0.930 61.365 62.300 -0.009 0.000 1.011 53 V CB 1.495 33.312 31.823 -0.010 0.000 1.221 53 V HN 0.894 nan 8.190 nan 0.000 0.454 54 E N 0.626 120.821 120.200 -0.007 0.000 2.220 54 E HA 0.577 4.927 4.350 -0.001 0.000 0.256 54 E C -0.641 175.955 176.600 -0.006 0.000 0.881 54 E CA -0.693 55.703 56.400 -0.006 0.000 0.766 54 E CB 1.500 31.197 29.700 -0.006 0.000 1.187 54 E HN 0.823 nan 8.360 nan 0.000 0.419 55 I N 0.261 120.827 120.570 -0.006 0.000 3.619 55 I HA 0.618 4.787 4.170 -0.001 0.000 0.284 55 I C -0.467 175.647 176.117 -0.005 0.000 1.240 55 I CA -0.822 60.474 61.300 -0.006 0.000 1.016 55 I CB 1.712 39.709 38.000 -0.006 0.000 1.374 55 I HN 0.453 nan 8.210 nan 0.000 0.553 56 E N 1.683 121.880 120.200 -0.005 0.000 2.409 56 E HA 0.227 4.576 4.350 -0.001 0.000 0.259 56 E C -0.834 175.763 176.600 -0.004 0.000 0.932 56 E CA -0.548 55.850 56.400 -0.004 0.000 0.809 56 E CB 1.313 31.011 29.700 -0.004 0.000 1.341 56 E HN 0.868 nan 8.360 nan 0.000 0.405 57 T N 0.920 115.472 114.554 -0.004 0.000 2.726 57 T HA 0.274 4.623 4.350 -0.001 0.000 0.294 57 T C -1.615 173.082 174.700 -0.004 0.000 1.013 57 T CA -1.060 61.038 62.100 -0.004 0.000 0.996 57 T CB 0.849 69.714 68.868 -0.004 0.000 1.016 57 T HN 0.231 nan 8.240 nan 0.000 0.529 58 P HA 0.114 nan 4.420 nan 0.000 0.234 58 P C 1.010 178.307 177.300 -0.003 0.000 1.167 58 P CA 0.168 63.266 63.100 -0.004 0.000 0.763 58 P CB 0.042 31.740 31.700 -0.004 0.000 0.835 59 V N -1.981 117.931 119.914 -0.003 0.000 2.908 59 V HA 0.122 4.242 4.120 -0.001 0.000 0.240 59 V C 1.071 177.163 176.094 -0.003 0.000 1.117 59 V CA 1.358 63.656 62.300 -0.003 0.000 1.133 59 V CB 0.179 32.000 31.823 -0.003 0.000 0.857 59 V HN 0.245 nan 8.190 nan 0.000 0.478 60 S N -1.481 114.217 115.700 -0.003 0.000 2.683 60 S HA 0.411 4.880 4.470 -0.001 0.000 0.269 60 S C -1.203 173.395 174.600 -0.003 0.000 1.165 60 S CA -0.970 57.228 58.200 -0.003 0.000 0.840 60 S CB 1.656 64.854 63.200 -0.003 0.000 1.169 60 S HN 0.123 nan 8.310 nan 0.000 0.490 61 K N 0.231 120.629 120.400 -0.003 0.000 2.120 61 K HA 0.772 5.092 4.320 -0.001 0.000 0.245 61 K C -0.124 176.473 176.600 -0.004 0.000 1.024 61 K CA -0.177 56.108 56.287 -0.004 0.000 0.906 61 K CB 1.054 33.552 32.500 -0.004 0.000 1.051 61 K HN 0.980 nan 8.250 nan 0.000 0.491 62 A N 1.189 124.006 122.820 -0.004 0.000 2.608 62 A HA 0.419 4.738 4.320 -0.001 0.000 0.292 62 A C -1.409 176.172 177.584 -0.005 0.000 1.066 62 A CA -0.877 51.157 52.037 -0.004 0.000 0.676 62 A CB 1.313 20.310 19.000 -0.004 0.000 1.277 62 A HN 0.636 nan 8.150 nan 0.000 0.413 63 R N 0.605 121.102 120.500 -0.005 0.000 2.246 63 R HA 0.632 4.971 4.340 -0.001 0.000 0.332 63 R C -0.046 176.250 176.300 -0.006 0.000 0.974 63 R CA 0.004 56.100 56.100 -0.006 0.000 0.837 63 R CB 1.616 31.913 30.300 -0.005 0.000 1.145 63 R HN 0.916 nan 8.270 nan 0.000 0.467 64 A N 3.087 125.903 122.820 -0.007 0.000 2.392 64 A HA 0.710 5.030 4.320 -0.001 0.000 0.283 64 A C -0.667 176.910 177.584 -0.010 0.000 1.197 64 A CA -0.706 51.326 52.037 -0.008 0.000 0.895 64 A CB 1.366 20.361 19.000 -0.008 0.000 1.400 64 A HN 0.540 nan 8.150 nan 0.000 0.461 65 K N -0.772 119.621 120.400 -0.012 0.000 2.385 65 K HA 0.655 4.974 4.320 -0.001 0.000 0.248 65 K C -1.239 175.352 176.600 -0.017 0.000 0.955 65 K CA -0.661 55.617 56.287 -0.015 0.000 0.816 65 K CB 2.403 34.893 32.500 -0.017 0.000 1.250 65 K HN 0.773 nan 8.250 nan 0.000 0.434 66 V N -1.500 118.402 119.914 -0.019 0.000 3.130 66 V HA 0.551 4.670 4.120 -0.001 0.000 0.310 66 V C -0.296 175.782 176.094 -0.027 0.000 1.158 66 V CA -1.236 61.051 62.300 -0.022 0.000 1.029 66 V CB 1.467 33.279 31.823 -0.019 0.000 1.057 66 V HN 0.683 nan 8.190 nan 0.000 0.436 67 I N 2.458 123.010 120.570 -0.032 0.000 2.587 67 I HA 0.229 4.399 4.170 -0.001 0.000 0.284 67 I C 2.062 178.157 176.117 -0.036 0.000 1.134 67 I CA 0.589 61.866 61.300 -0.039 0.000 1.410 67 I CB 1.368 39.340 38.000 -0.046 0.000 1.392 67 I HN 1.034 nan 8.210 nan 0.000 0.545 68 A N 5.632 128.430 122.820 -0.037 0.000 1.997 68 A HA -0.229 4.090 4.320 -0.001 0.000 0.226 68 A C 1.374 178.938 177.584 -0.033 0.000 1.327 68 A CA 1.716 53.733 52.037 -0.034 0.000 0.693 68 A CB -1.107 17.871 19.000 -0.036 0.000 0.832 68 A HN 1.517 nan 8.150 nan 0.000 0.497 69 G N -1.314 107.463 108.800 -0.038 0.000 3.081 69 G HA2 0.241 4.200 3.960 -0.001 0.000 0.603 69 G HA3 0.241 4.200 3.960 -0.001 0.000 0.603 69 G C -0.585 174.289 174.900 -0.043 0.000 1.106 69 G CA 0.411 45.489 45.100 -0.038 0.000 1.001 69 G HN 1.610 nan 8.290 nan 0.000 0.445 70 K N 0.246 120.614 120.400 -0.053 0.000 2.575 70 K HA 0.741 5.060 4.320 -0.001 0.000 0.279 70 K C -0.600 175.952 176.600 -0.081 0.000 0.969 70 K CA -1.395 54.853 56.287 -0.065 0.000 0.868 70 K CB 1.748 34.207 32.500 -0.067 0.000 1.457 70 K HN 0.295 nan 8.250 nan 0.000 0.426 71 K N 1.655 121.994 120.400 -0.102 0.000 2.156 71 K HA 0.410 4.729 4.320 -0.001 0.000 0.271 71 K C -0.936 175.549 176.600 -0.191 0.000 0.995 71 K CA -0.894 55.316 56.287 -0.129 0.000 0.890 71 K CB 0.823 33.247 32.500 -0.127 0.000 1.073 71 K HN 0.248 nan 8.250 nan 0.000 0.454 72 L N 1.152 122.265 121.223 -0.182 0.000 2.334 72 L HA 0.582 4.921 4.340 -0.001 0.000 0.273 72 L C 0.234 176.956 176.870 -0.247 0.000 1.013 72 L CA -0.187 54.524 54.840 -0.215 0.000 0.816 72 L CB 2.022 44.002 42.059 -0.131 0.000 1.278 72 L HN 0.799 nan 8.230 nan 0.000 0.431 73 G N 1.310 109.928 108.800 -0.304 0.000 2.666 73 G HA2 0.610 4.569 3.960 -0.001 0.000 0.303 73 G HA3 0.610 4.569 3.960 -0.001 0.000 0.303 73 G C -1.755 173.243 174.900 0.162 0.000 1.412 73 G CA -0.367 44.675 45.100 -0.096 0.000 0.979 73 G HN 0.301 nan 8.290 nan 0.000 0.507 74 V N 3.465 123.456 119.914 0.128 0.000 2.384 74 V HA 0.508 4.627 4.120 -0.001 0.000 0.287 74 V C -0.210 175.914 176.094 0.051 0.000 1.020 74 V CA -0.520 61.824 62.300 0.073 0.000 0.850 74 V CB 1.303 33.129 31.823 0.004 0.000 0.987 74 V HN 0.639 nan 8.190 nan 0.000 0.436 75 I N 7.799 128.390 120.570 0.035 0.000 2.448 75 I HA 0.383 4.552 4.170 -0.001 0.000 0.281 75 I C -2.508 173.584 176.117 -0.042 0.000 1.027 75 I CA -1.739 59.535 61.300 -0.044 0.000 1.111 75 I CB 2.655 40.620 38.000 -0.058 0.000 1.236 75 I HN 0.429 nan 8.210 nan 0.000 0.452 76 P HA 0.346 nan 4.420 nan 0.000 0.282 76 P C -0.592 176.737 177.300 0.048 0.000 1.249 76 P CA -0.335 62.759 63.100 -0.010 0.000 0.806 76 P CB 1.772 33.467 31.700 -0.008 0.000 0.984 77 I N 3.251 123.874 120.570 0.088 0.000 2.297 77 I HA 0.168 4.337 4.170 -0.001 0.000 0.291 77 I C 0.954 177.149 176.117 0.131 0.000 1.033 77 I CA -0.840 60.530 61.300 0.116 0.000 1.253 77 I CB 0.389 38.471 38.000 0.137 0.000 1.396 77 I HN 0.150 nan 8.210 nan 0.000 0.476 78 L N 7.040 128.348 121.223 0.143 0.000 2.593 78 L HA -0.031 4.308 4.340 -0.001 0.000 0.287 78 L C 1.704 178.641 176.870 0.111 0.000 1.243 78 L CA 0.526 55.446 54.840 0.134 0.000 0.890 78 L CB 0.145 42.269 42.059 0.108 0.000 1.134 78 L HN 0.751 nan 8.230 nan 0.000 0.502 79 R N 2.591 123.156 120.500 0.109 0.000 2.191 79 R HA 0.172 4.512 4.340 -0.001 0.000 0.196 79 R C 1.703 178.189 176.300 0.310 0.000 0.991 79 R CA 0.575 56.761 56.100 0.143 0.000 1.075 79 R CB -0.214 30.060 30.300 -0.044 0.000 1.040 79 R HN 0.611 nan 8.270 nan 0.000 0.526 80 A N 1.499 124.491 122.820 0.287 0.000 2.272 80 A HA 0.010 4.329 4.320 -0.001 0.000 0.213 80 A C 2.105 179.802 177.584 0.189 0.000 1.183 80 A CA 1.261 53.473 52.037 0.292 0.000 0.719 80 A CB -0.908 18.222 19.000 0.216 0.000 0.771 80 A HN 0.586 nan 8.150 nan 0.000 0.484 81 G N 0.885 109.786 108.800 0.169 0.000 2.421 81 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.217 81 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.217 81 G C 1.428 176.380 174.900 0.087 0.000 1.143 81 G CA 0.912 46.075 45.100 0.106 0.000 0.784 81 G HN 0.839 nan 8.290 nan 0.000 0.541 82 I N -0.983 119.672 120.570 0.142 0.000 2.567 82 I HA 0.088 4.257 4.170 -0.001 0.000 0.257 82 I C 2.372 178.511 176.117 0.035 0.000 1.184 82 I CA 0.981 62.348 61.300 0.111 0.000 1.451 82 I CB -0.539 37.580 38.000 0.197 0.000 1.089 82 I HN 0.023 nan 8.210 nan 0.000 0.441 83 G N 1.472 110.276 108.800 0.008 0.000 2.535 83 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.218 83 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.218 83 G C 1.331 176.205 174.900 -0.043 0.000 1.122 83 G CA 0.528 45.597 45.100 -0.052 0.000 0.769 83 G HN 0.518 nan 8.290 nan 0.000 0.549 84 M N -0.056 119.529 119.600 -0.025 0.000 2.416 84 M HA 0.239 4.718 4.480 -0.001 0.000 0.337 84 M C 1.477 177.758 176.300 -0.031 0.000 1.074 84 M CA -0.207 55.072 55.300 -0.036 0.000 0.968 84 M CB 1.441 34.017 32.600 -0.041 0.000 1.472 84 M HN 0.003 nan 8.290 nan 0.000 0.539 85 V N 0.197 120.098 119.914 -0.021 0.000 2.283 85 V HA -0.154 3.965 4.120 -0.001 0.000 0.239 85 V C 1.690 177.774 176.094 -0.018 0.000 1.035 85 V CA 1.725 64.013 62.300 -0.020 0.000 1.018 85 V CB -0.363 31.453 31.823 -0.012 0.000 0.658 85 V HN 0.350 nan 8.190 nan 0.000 0.459 86 D N 0.986 121.379 120.400 -0.011 0.000 2.228 86 D HA -0.152 4.487 4.640 -0.001 0.000 0.203 86 D C 2.107 178.394 176.300 -0.022 0.000 0.988 86 D CA 1.659 55.652 54.000 -0.012 0.000 0.864 86 D CB -0.534 40.261 40.800 -0.009 0.000 0.928 86 D HN 0.498 nan 8.370 nan 0.000 0.469 87 G N 0.600 109.382 108.800 -0.030 0.000 2.422 87 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 87 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 87 G C 1.772 176.653 174.900 -0.032 0.000 1.146 87 G CA 0.221 45.299 45.100 -0.036 0.000 0.769 87 G HN 0.290 nan 8.290 nan 0.000 0.547 88 I N 0.224 120.776 120.570 -0.030 0.000 2.406 88 I HA 0.007 4.177 4.170 -0.001 0.000 0.249 88 I C 2.498 178.599 176.117 -0.026 0.000 1.122 88 I CA 0.366 61.648 61.300 -0.031 0.000 1.431 88 I CB -0.152 37.827 38.000 -0.035 0.000 1.087 88 I HN 0.087 nan 8.210 nan 0.000 0.424 89 L N 0.735 121.944 121.223 -0.022 0.000 2.265 89 L HA -0.200 4.139 4.340 -0.001 0.000 0.215 89 L C 2.441 179.301 176.870 -0.017 0.000 1.117 89 L CA 1.210 56.039 54.840 -0.017 0.000 0.782 89 L CB -0.512 41.541 42.059 -0.009 0.000 0.914 89 L HN 0.228 nan 8.230 nan 0.000 0.441 90 K N 0.122 120.511 120.400 -0.019 0.000 2.057 90 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 90 K C 2.044 178.636 176.600 -0.014 0.000 1.049 90 K CA 1.218 57.494 56.287 -0.018 0.000 0.931 90 K CB -0.084 32.401 32.500 -0.025 0.000 0.714 90 K HN 0.284 nan 8.250 nan 0.000 0.440 91 L N 0.367 121.584 121.223 -0.011 0.000 2.162 91 L HA 0.033 4.373 4.340 -0.001 0.000 0.205 91 L C 0.861 177.722 176.870 -0.014 0.000 1.086 91 L CA 0.629 55.469 54.840 -0.001 0.000 0.778 91 L CB 0.135 42.203 42.059 0.015 0.000 0.928 91 L HN 0.110 nan 8.230 nan 0.000 0.446 92 I N -0.738 119.818 120.570 -0.024 0.000 2.750 92 I HA 0.190 4.359 4.170 -0.001 0.000 0.279 92 I C -1.974 174.128 176.117 -0.026 0.000 1.206 92 I CA -1.391 59.890 61.300 -0.031 0.000 1.101 92 I CB 0.988 38.961 38.000 -0.045 0.000 1.431 92 I HN -0.177 nan 8.210 nan 0.000 0.551 93 P HA -0.089 nan 4.420 nan 0.000 0.223 93 P C 1.570 178.862 177.300 -0.014 0.000 1.151 93 P CA 0.814 63.905 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 -0.017 122.790 122.820 -0.021 0.000 1.970 94 A HA 0.247 4.567 4.320 -0.001 0.000 0.216 94 A C 1.394 178.961 177.584 -0.027 0.000 1.170 94 A CA 0.609 52.632 52.037 -0.023 0.000 0.645 94 A CB -1.331 17.651 19.000 -0.029 0.000 0.816 94 A HN 0.241 nan 8.150 nan 0.000 0.447 95 A N 0.651 123.451 122.820 -0.035 0.000 2.586 95 A HA 0.340 4.660 4.320 -0.001 0.000 0.231 95 A C 0.314 177.888 177.584 -0.017 0.000 1.055 95 A CA 0.205 52.217 52.037 -0.042 0.000 0.756 95 A CB 0.120 19.093 19.000 -0.045 0.000 0.988 95 A HN 0.297 nan 8.150 nan 0.000 0.509 96 K N 0.839 121.233 120.400 -0.010 0.000 2.098 96 K HA 0.529 4.848 4.320 -0.001 0.000 0.261 96 K C -0.824 175.812 176.600 0.059 0.000 0.987 96 K CA -0.487 55.819 56.287 0.031 0.000 0.916 96 K CB 1.739 34.267 32.500 0.046 0.000 1.039 96 K HN 0.380 nan 8.250 nan 0.000 0.455 97 V N 1.292 121.242 119.914 0.060 0.000 2.384 97 V HA 0.525 4.644 4.120 -0.001 0.000 0.287 97 V C 0.415 176.520 176.094 0.018 0.000 1.020 97 V CA -0.793 61.517 62.300 0.017 0.000 0.850 97 V CB 1.569 33.389 31.823 -0.006 0.000 0.987 97 V HN 0.873 nan 8.190 nan 0.000 0.436 98 G N 2.666 111.432 108.800 -0.057 0.000 2.481 98 G HA2 0.734 4.694 3.960 -0.001 0.000 0.315 98 G HA3 0.734 4.694 3.960 -0.001 0.000 0.315 98 G C -1.451 173.327 174.900 -0.204 0.000 1.231 98 G CA -0.516 44.577 45.100 -0.011 0.000 0.968 98 G HN 0.717 nan 8.290 nan 0.000 0.482 99 H N -0.623 118.467 119.070 0.034 0.000 2.710 99 H HA 0.729 5.284 4.556 -0.002 0.000 0.361 99 H C -0.429 174.931 175.328 0.054 0.000 1.175 99 H CA -0.770 55.324 56.048 0.076 0.000 1.206 99 H CB 2.167 32.024 29.762 0.159 0.000 1.750 99 H HN 0.342 nan 8.280 nan 0.000 0.553 100 I N 0.891 121.586 120.570 0.208 0.000 2.586 100 I HA 0.415 4.584 4.170 -0.001 0.000 0.288 100 I C -0.041 176.187 176.117 0.185 0.000 1.147 100 I CA -0.604 60.780 61.300 0.140 0.000 1.047 100 I CB 2.198 40.227 38.000 0.049 0.000 1.244 100 I HN 0.744 nan 8.210 nan 0.000 0.429 101 G N 6.618 115.552 108.800 0.223 0.000 2.417 101 G HA2 0.850 4.810 3.960 -0.001 0.000 0.334 101 G HA3 0.850 4.810 3.960 -0.001 0.000 0.334 101 G C -1.098 173.929 174.900 0.213 0.000 1.150 101 G CA -0.490 44.736 45.100 0.209 0.000 0.923 101 G HN 0.420 nan 8.290 nan 0.000 0.485 102 L N 0.705 122.059 121.223 0.218 0.000 2.422 102 L HA 0.497 4.836 4.340 -0.001 0.000 0.264 102 L C -0.931 176.039 176.870 0.167 0.000 0.984 102 L CA -1.232 53.682 54.840 0.123 0.000 0.819 102 L CB 2.328 44.411 42.059 0.040 0.000 1.330 102 L HN 0.730 nan 8.230 nan 0.000 0.410 103 Y N 0.503 120.843 120.300 0.067 0.000 2.587 103 Y HA 0.884 5.433 4.550 -0.002 0.000 0.337 103 Y C -0.745 175.126 175.900 -0.049 0.000 1.065 103 Y CA -1.940 56.108 58.100 -0.086 0.000 1.126 103 Y CB 1.256 39.505 38.460 -0.351 0.000 1.279 103 Y HN 0.520 nan 8.280 nan 0.000 0.489 104 R N 1.342 122.030 120.500 0.314 0.000 2.575 104 R HA 0.434 4.773 4.340 -0.001 0.000 0.293 104 R C -1.984 174.395 176.300 0.132 0.000 0.983 104 R CA -0.395 55.830 56.100 0.208 0.000 0.887 104 R CB 1.107 31.463 30.300 0.093 0.000 1.184 104 R HN 0.809 nan 8.270 nan 0.000 0.445 105 D N 4.581 125.053 120.400 0.120 0.000 2.193 105 D HA 0.273 4.912 4.640 -0.001 0.000 0.249 105 D C -1.615 174.691 176.300 0.009 0.000 1.034 105 D CA -1.824 52.185 54.000 0.016 0.000 0.902 105 D CB 1.686 42.495 40.800 0.014 0.000 1.182 105 D HN 0.276 nan 8.370 nan 0.000 0.436 106 P HA -0.191 nan 4.420 nan 0.000 0.216 106 P C 0.220 177.519 177.300 -0.002 0.000 1.151 106 P CA 1.474 64.568 63.100 -0.011 0.000 0.953 106 P CB 0.272 31.959 31.700 -0.022 0.000 0.789 107 Q N -0.113 119.686 119.800 -0.002 0.000 3.008 107 Q HA 0.211 4.550 4.340 -0.001 0.000 0.307 107 Q C -0.158 175.848 176.000 0.009 0.000 1.273 107 Q CA 0.204 56.007 55.803 0.001 0.000 1.091 107 Q CB -0.113 28.623 28.738 -0.002 0.000 1.393 107 Q HN 0.323 nan 8.270 nan 0.000 0.521 108 T N -3.436 111.127 114.554 0.015 0.000 2.864 108 T HA 0.589 4.938 4.350 -0.001 0.000 0.299 108 T C 0.484 175.194 174.700 0.017 0.000 1.166 108 T CA -0.694 61.419 62.100 0.021 0.000 1.007 108 T CB 0.938 69.831 68.868 0.041 0.000 1.219 108 T HN 0.258 nan 8.240 nan 0.000 0.506 109 L N -0.095 121.136 121.223 0.013 0.000 2.693 109 L HA 0.453 4.793 4.340 -0.001 0.000 0.235 109 L C 0.438 177.312 176.870 0.006 0.000 1.127 109 L CA 0.003 54.847 54.840 0.007 0.000 0.914 109 L CB 0.117 42.176 42.059 0.000 0.000 1.193 109 L HN 0.570 nan 8.230 nan 0.000 0.502 110 K N -0.395 120.011 120.400 0.011 0.000 2.502 110 K HA 0.459 4.778 4.320 -0.001 0.000 0.257 110 K C -2.606 173.998 176.600 0.006 0.000 0.938 110 K CA -1.722 54.567 56.287 0.003 0.000 0.819 110 K CB 2.268 34.764 32.500 -0.006 0.000 1.333 110 K HN -0.319 nan 8.250 nan 0.000 0.434 111 P HA 0.235 nan 4.420 nan 0.000 0.274 111 P C -1.123 176.119 177.300 -0.098 0.000 1.260 111 P CA -0.616 62.468 63.100 -0.027 0.000 0.793 111 P CB 0.613 32.302 31.700 -0.018 0.000 1.048 112 V N -0.399 119.366 119.914 -0.249 0.000 2.851 112 V HA 0.154 4.274 4.120 -0.001 0.000 0.307 112 V C -0.151 175.663 176.094 -0.468 0.000 1.129 112 V CA -0.892 61.180 62.300 -0.380 0.000 0.932 112 V CB 1.717 33.248 31.823 -0.487 0.000 1.024 112 V HN 0.652 nan 8.190 nan 0.000 0.426 113 E N 2.725 122.784 120.200 -0.235 0.000 2.760 113 E HA -0.151 4.198 4.350 -0.001 0.000 0.268 113 E C -0.529 176.010 176.600 -0.101 0.000 0.935 113 E CA 1.028 57.357 56.400 -0.119 0.000 0.960 113 E CB 0.368 30.029 29.700 -0.065 0.000 0.931 113 E HN 0.703 nan 8.360 nan 0.000 0.483 114 Y N 4.442 124.684 120.300 -0.098 0.000 2.713 114 Y HA 0.197 4.747 4.550 -0.000 0.000 0.265 114 Y C -1.374 174.632 175.900 0.176 0.000 1.177 114 Y CA -0.029 58.104 58.100 0.056 0.000 1.144 114 Y CB 0.422 38.966 38.460 0.139 0.000 1.360 114 Y HN 0.608 nan 8.280 nan 0.000 0.491 115 Y N 1.631 121.816 120.300 -0.193 0.000 2.354 115 Y HA 0.684 5.233 4.550 -0.001 0.000 0.330 115 Y C -1.978 173.852 175.900 -0.116 0.000 1.011 115 Y CA -1.177 56.752 58.100 -0.285 0.000 1.099 115 Y CB 1.782 39.973 38.460 -0.448 0.000 1.179 115 Y HN -0.218 nan 8.280 nan 0.000 0.442 116 V N 6.849 126.473 119.914 -0.484 0.000 2.623 116 V HA 0.552 4.671 4.120 -0.001 0.000 0.304 116 V C -1.183 174.651 176.094 -0.433 0.000 1.054 116 V CA -0.982 61.114 62.300 -0.339 0.000 0.882 116 V CB 1.938 33.650 31.823 -0.184 0.000 1.002 116 V HN 0.584 nan 8.190 nan 0.000 0.424 117 K N 5.919 126.145 120.400 -0.290 0.000 2.541 117 K HA 0.726 5.045 4.320 -0.001 0.000 0.250 117 K C -1.467 175.105 176.600 -0.048 0.000 0.950 117 K CA -0.338 55.837 56.287 -0.186 0.000 0.805 117 K CB 2.648 35.045 32.500 -0.171 0.000 1.166 117 K HN 0.524 nan 8.250 nan 0.000 0.430 118 L N 2.562 123.759 121.223 -0.044 0.000 2.327 118 L HA 0.600 4.939 4.340 -0.001 0.000 0.258 118 L C -2.075 174.825 176.870 0.049 0.000 1.024 118 L CA -2.082 52.754 54.840 -0.006 0.000 0.825 118 L CB 1.976 43.989 42.059 -0.076 0.000 1.386 118 L HN 0.414 nan 8.230 nan 0.000 0.417 119 P HA 0.104 nan 4.420 nan 0.000 0.275 119 P C 0.351 177.707 177.300 0.095 0.000 1.228 119 P CA -0.382 62.782 63.100 0.107 0.000 0.786 119 P CB 1.346 33.129 31.700 0.139 0.000 0.927 120 S N 0.883 116.619 115.700 0.059 0.000 2.419 120 S HA -0.200 4.269 4.470 -0.001 0.000 0.233 120 S C 0.801 175.435 174.600 0.056 0.000 1.016 120 S CA 1.255 59.483 58.200 0.046 0.000 0.974 120 S CB -1.144 62.073 63.200 0.028 0.000 0.786 120 S HN 0.603 nan 8.310 nan 0.000 0.492 121 D N 1.925 122.360 120.400 0.059 0.000 2.346 121 D HA 0.164 4.803 4.640 -0.001 0.000 0.248 121 D C 1.311 177.659 176.300 0.080 0.000 1.173 121 D CA -0.026 54.002 54.000 0.046 0.000 0.878 121 D CB -0.599 40.210 40.800 0.015 0.000 0.919 121 D HN 0.281 nan 8.370 nan 0.000 0.513 122 V N 0.453 120.454 119.914 0.144 0.000 2.236 122 V HA -0.418 3.701 4.120 -0.001 0.000 0.255 122 V C 2.397 178.610 176.094 0.198 0.000 1.068 122 V CA 2.251 64.702 62.300 0.252 0.000 1.044 122 V CB -0.795 31.129 31.823 0.168 0.000 0.653 122 V HN 0.216 nan 8.190 nan 0.000 0.448 123 E N -0.354 119.910 120.200 0.107 0.000 2.147 123 E HA -0.238 4.111 4.350 -0.001 0.000 0.199 123 E C 2.216 178.845 176.600 0.049 0.000 1.005 123 E CA 1.847 58.291 56.400 0.074 0.000 0.810 123 E CB -0.183 29.544 29.700 0.044 0.000 0.736 123 E HN 0.733 nan 8.360 nan 0.000 0.460 124 E N 0.111 120.325 120.200 0.023 0.000 2.008 124 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 124 E C 0.691 177.249 176.600 -0.071 0.000 0.986 124 E CA 0.564 56.953 56.400 -0.019 0.000 0.807 124 E CB -0.087 29.597 29.700 -0.027 0.000 0.766 124 E HN 0.227 nan 8.360 nan 0.000 0.450 125 R N 1.982 122.390 120.500 -0.152 0.000 2.539 125 R HA 0.135 4.475 4.340 -0.001 0.000 0.275 125 R C -0.569 175.454 176.300 -0.461 0.000 1.077 125 R CA -0.355 55.549 56.100 -0.326 0.000 1.097 125 R CB 0.434 30.455 30.300 -0.464 0.000 1.018 125 R HN -0.134 nan 8.270 nan 0.000 0.483 126 D N 1.989 122.168 120.400 -0.368 0.000 2.304 126 D HA 0.191 4.830 4.640 -0.001 0.000 0.250 126 D C -0.588 175.468 176.300 -0.408 0.000 1.107 126 D CA 0.284 54.135 54.000 -0.248 0.000 0.885 126 D CB 0.683 41.410 40.800 -0.122 0.000 1.192 126 D HN 0.276 nan 8.370 nan 0.000 0.436 127 F N 0.672 120.625 119.950 0.005 0.000 2.538 127 F HA 0.499 5.025 4.527 -0.001 0.000 0.325 127 F C 0.448 176.258 175.800 0.016 0.000 1.066 127 F CA -0.914 57.088 58.000 0.003 0.000 0.946 127 F CB 1.536 40.538 39.000 0.005 0.000 1.199 127 F HN 0.058 nan 8.300 nan 0.000 0.473 128 I N 3.777 124.484 120.570 0.228 0.000 2.476 128 I HA 0.334 4.504 4.170 -0.001 0.000 0.281 128 I C -0.867 175.312 176.117 0.104 0.000 1.040 128 I CA -0.317 61.058 61.300 0.126 0.000 1.094 128 I CB 1.372 39.391 38.000 0.033 0.000 1.219 128 I HN 0.373 nan 8.210 nan 0.000 0.450 129 I N 7.013 127.652 120.570 0.115 0.000 2.395 129 I HA 0.272 4.441 4.170 -0.001 0.000 0.289 129 I C 0.038 176.093 176.117 -0.104 0.000 1.023 129 I CA -0.589 60.764 61.300 0.089 0.000 1.350 129 I CB 1.300 39.452 38.000 0.253 0.000 1.409 129 I HN 0.303 nan 8.210 nan 0.000 0.507 130 V N 2.702 122.548 119.914 -0.112 0.000 2.680 130 V HA 0.736 4.855 4.120 -0.001 0.000 0.309 130 V C -0.955 175.060 176.094 -0.131 0.000 1.052 130 V CA -0.434 61.727 62.300 -0.232 0.000 0.908 130 V CB 2.091 33.836 31.823 -0.130 0.000 1.001 130 V HN 0.763 nan 8.190 nan 0.000 0.431 131 D N 3.258 123.547 120.400 -0.184 0.000 2.878 131 D HA 0.414 5.054 4.640 -0.001 0.000 0.211 131 D C -2.545 173.757 176.300 0.003 0.000 1.271 131 D CA -1.143 52.862 54.000 0.008 0.000 0.845 131 D CB 3.069 43.980 40.800 0.184 0.000 1.679 131 D HN 0.281 nan 8.370 nan 0.000 0.536 132 P HA -0.054 nan 4.420 nan 0.000 0.215 132 P C 0.289 177.640 177.300 0.084 0.000 1.157 132 P CA 1.331 64.466 63.100 0.060 0.000 0.874 132 P CB 0.229 31.992 31.700 0.104 0.000 0.790 133 M N -1.036 118.631 119.600 0.111 0.000 2.383 133 M HA 0.335 4.814 4.480 -0.001 0.000 0.325 133 M C -0.683 175.715 176.300 0.164 0.000 1.092 133 M CA -1.191 54.178 55.300 0.116 0.000 0.961 133 M CB 1.709 34.351 32.600 0.070 0.000 1.672 133 M HN -0.247 nan 8.290 nan 0.000 0.438 134 L N 2.978 124.303 121.223 0.169 0.000 2.337 134 L HA 0.670 5.009 4.340 -0.001 0.000 0.269 134 L C 0.228 177.139 176.870 0.068 0.000 1.018 134 L CA 0.176 55.111 54.840 0.158 0.000 0.876 134 L CB 0.591 42.788 42.059 0.229 0.000 1.236 134 L HN 0.883 nan 8.230 nan 0.000 0.436 135 A N 2.540 125.381 122.820 0.035 0.000 2.070 135 A HA 0.126 4.446 4.320 -0.001 0.000 0.221 135 A C 1.625 179.212 177.584 0.004 0.000 1.603 135 A CA 1.071 53.118 52.037 0.016 0.000 0.639 135 A CB -0.600 18.397 19.000 -0.005 0.000 1.235 135 A HN 0.677 nan 8.150 nan 0.000 0.518 136 T N -4.024 110.527 114.554 -0.005 0.000 3.081 136 T HA 0.398 4.747 4.350 -0.001 0.000 0.255 136 T C 1.410 176.092 174.700 -0.029 0.000 1.113 136 T CA 1.222 63.315 62.100 -0.011 0.000 1.082 136 T CB 0.279 69.143 68.868 -0.007 0.000 0.939 136 T HN 1.959 nan 8.240 nan 0.000 0.506 137 G N 0.411 109.185 108.800 -0.045 0.000 2.205 137 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.261 137 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.261 137 G C 1.203 176.056 174.900 -0.078 0.000 0.980 137 G CA 0.152 45.198 45.100 -0.089 0.000 0.632 137 G HN 0.910 nan 8.290 nan 0.000 0.533 138 G N 0.845 109.619 108.800 -0.044 0.000 2.514 138 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.217 138 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.217 138 G C 1.991 176.871 174.900 -0.032 0.000 1.198 138 G CA 2.225 47.307 45.100 -0.031 0.000 0.780 138 G HN 1.023 nan 8.290 nan 0.000 0.565 139 S N 1.293 116.981 115.700 -0.021 0.000 2.382 139 S HA -0.019 4.450 4.470 -0.001 0.000 0.228 139 S C 2.751 177.338 174.600 -0.022 0.000 1.027 139 S CA 1.313 59.512 58.200 -0.002 0.000 0.991 139 S CB -0.464 62.756 63.200 0.033 0.000 0.823 139 S HN 0.647 nan 8.310 nan 0.000 0.469 140 A N 1.556 124.318 122.820 -0.097 0.000 1.858 140 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 140 A C 2.391 179.876 177.584 -0.165 0.000 1.190 140 A CA 1.708 53.597 52.037 -0.247 0.000 0.617 140 A CB -1.120 17.469 19.000 -0.686 0.000 0.827 140 A HN 0.329 nan 8.150 nan 0.000 0.443 141 V N 0.055 119.908 119.914 -0.101 0.000 2.282 141 V HA -0.308 3.811 4.120 -0.001 0.000 0.249 141 V C 3.082 179.200 176.094 0.040 0.000 1.057 141 V CA 2.172 64.488 62.300 0.026 0.000 1.032 141 V CB -1.425 30.418 31.823 0.034 0.000 0.645 141 V HN 0.642 nan 8.190 nan 0.000 0.447 142 A N -0.035 122.784 122.820 -0.001 0.000 1.908 142 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 142 A C 2.432 180.005 177.584 -0.019 0.000 1.181 142 A CA 2.447 54.478 52.037 -0.010 0.000 0.627 142 A CB -0.874 18.107 19.000 -0.032 0.000 0.818 142 A HN 0.620 nan 8.150 nan 0.000 0.445 143 A N -0.135 122.671 122.820 -0.024 0.000 1.902 143 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 143 A C 2.133 179.675 177.584 -0.070 0.000 1.181 143 A CA 1.562 53.584 52.037 -0.026 0.000 0.623 143 A CB -0.604 18.409 19.000 0.022 0.000 0.818 143 A HN 0.523 nan 8.150 nan 0.000 0.443 144 I N -0.248 120.248 120.570 -0.123 0.000 2.202 144 I HA -0.211 3.958 4.170 -0.001 0.000 0.242 144 I C 1.854 177.850 176.117 -0.201 0.000 1.091 144 I CA 1.336 62.484 61.300 -0.253 0.000 1.368 144 I CB -0.585 37.054 38.000 -0.602 0.000 1.058 144 I HN 0.226 nan 8.210 nan 0.000 0.410 145 D N 1.393 121.758 120.400 -0.058 0.000 2.133 145 D HA -0.199 4.440 4.640 -0.001 0.000 0.195 145 D C 2.272 178.564 176.300 -0.014 0.000 0.997 145 D CA 1.726 55.757 54.000 0.052 0.000 0.840 145 D CB -0.170 40.683 40.800 0.089 0.000 0.947 145 D HN 0.373 nan 8.370 nan 0.000 0.452 146 A N 0.708 123.502 122.820 -0.043 0.000 1.908 146 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 146 A C 2.443 179.974 177.584 -0.089 0.000 1.181 146 A CA 1.057 53.058 52.037 -0.061 0.000 0.627 146 A CB -0.758 18.202 19.000 -0.066 0.000 0.818 146 A HN 0.220 nan 8.150 nan 0.000 0.445 147 L N -1.066 120.085 121.223 -0.120 0.000 2.072 147 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 147 L C 2.608 179.426 176.870 -0.086 0.000 1.079 147 L CA 1.479 56.224 54.840 -0.159 0.000 0.752 147 L CB -0.416 41.514 42.059 -0.214 0.000 0.906 147 L HN 0.368 nan 8.230 nan 0.000 0.436 148 K N 0.249 120.615 120.400 -0.057 0.000 2.063 148 K HA -0.258 4.062 4.320 -0.001 0.000 0.208 148 K C 2.110 178.711 176.600 0.001 0.000 1.048 148 K CA 1.428 57.709 56.287 -0.009 0.000 0.928 148 K CB -0.120 32.392 32.500 0.020 0.000 0.713 148 K HN 0.119 nan 8.250 nan 0.000 0.442 149 K N 0.754 121.150 120.400 -0.007 0.000 2.211 149 K HA -0.134 4.185 4.320 -0.001 0.000 0.204 149 K C 1.672 178.266 176.600 -0.011 0.000 1.047 149 K CA 1.209 57.493 56.287 -0.005 0.000 0.935 149 K CB 0.144 32.637 32.500 -0.010 0.000 0.728 149 K HN -0.099 nan 8.250 nan 0.000 0.452 150 R N -1.147 119.338 120.500 -0.025 0.000 2.317 150 R HA 0.143 4.482 4.340 -0.001 0.000 0.208 150 R C 0.330 176.634 176.300 0.008 0.000 0.914 150 R CA 0.686 56.773 56.100 -0.020 0.000 1.060 150 R CB 0.846 31.116 30.300 -0.050 0.000 1.015 150 R HN 0.342 nan 8.270 nan 0.000 0.498 151 G N -0.238 108.572 108.800 0.017 0.000 2.204 151 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.244 151 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.244 151 G C -0.158 174.786 174.900 0.074 0.000 1.062 151 G CA 0.037 45.160 45.100 0.039 0.000 0.798 151 G HN 0.457 nan 8.290 nan 0.000 0.496 152 A N -0.198 122.678 122.820 0.094 0.000 2.274 152 A HA 0.766 5.086 4.320 -0.001 0.000 0.309 152 A C 0.895 178.557 177.584 0.130 0.000 1.226 152 A CA -0.287 51.864 52.037 0.190 0.000 0.853 152 A CB 0.711 19.911 19.000 0.333 0.000 1.146 152 A HN 0.302 nan 8.150 nan 0.000 0.518 153 K N 0.986 121.451 120.400 0.108 0.000 2.437 153 K HA 0.190 4.510 4.320 -0.001 0.000 0.205 153 K C -0.049 176.597 176.600 0.076 0.000 1.026 153 K CA 0.226 56.559 56.287 0.076 0.000 1.153 153 K CB 0.446 32.978 32.500 0.053 0.000 0.863 153 K HN 0.504 nan 8.250 nan 0.000 0.502 154 S N 1.197 116.959 115.700 0.104 0.000 2.776 154 S HA 0.498 4.968 4.470 -0.001 0.000 0.284 154 S C -1.091 173.595 174.600 0.144 0.000 1.160 154 S CA -0.640 57.615 58.200 0.093 0.000 1.051 154 S CB 0.456 63.684 63.200 0.048 0.000 1.037 154 S HN 0.128 nan 8.310 nan 0.000 0.485 155 I N 4.432 125.081 120.570 0.131 0.000 2.499 155 I HA 0.496 4.665 4.170 -0.001 0.000 0.288 155 I C -0.548 175.669 176.117 0.166 0.000 1.048 155 I CA -0.659 60.732 61.300 0.152 0.000 1.062 155 I CB 2.233 40.284 38.000 0.084 0.000 1.238 155 I HN 0.363 nan 8.210 nan 0.000 0.426 156 K N 5.290 125.818 120.400 0.214 0.000 2.371 156 K HA 0.568 4.887 4.320 -0.001 0.000 0.251 156 K C -1.467 175.331 176.600 0.329 0.000 0.934 156 K CA -0.738 55.728 56.287 0.299 0.000 0.798 156 K CB 3.018 35.736 32.500 0.364 0.000 1.204 156 K HN 0.322 nan 8.250 nan 0.000 0.427 157 F N 3.097 123.161 119.950 0.191 0.000 2.469 157 F HA 0.558 5.084 4.527 -0.001 0.000 0.332 157 F C -0.784 175.147 175.800 0.218 0.000 1.103 157 F CA -0.762 57.323 58.000 0.142 0.000 0.979 157 F CB 1.433 40.472 39.000 0.065 0.000 1.137 157 F HN 0.412 nan 8.300 nan 0.000 0.463 158 M N 7.412 126.671 119.600 -0.568 0.000 2.386 158 M HA 0.629 5.108 4.480 -0.001 0.000 0.293 158 M C -1.778 174.202 176.300 -0.533 0.000 1.120 158 M CA -0.288 54.834 55.300 -0.297 0.000 0.909 158 M CB 1.412 33.963 32.600 -0.082 0.000 1.661 158 M HN 0.911 nan 8.290 nan 0.000 0.452 159 C N 2.025 121.189 119.300 -0.227 0.000 3.318 159 C HA 0.539 4.998 4.460 -0.001 0.000 0.322 159 C C 0.690 175.676 174.990 -0.007 0.000 1.398 159 C CA -0.893 58.050 59.018 -0.124 0.000 1.339 159 C CB 0.611 28.346 27.740 -0.007 0.000 1.668 159 C HN 1.026 nan 8.230 nan 0.000 0.462 160 L N 0.609 121.843 121.223 0.018 0.000 2.056 160 L HA 0.318 4.658 4.340 -0.001 0.000 0.202 160 L C 0.490 177.392 176.870 0.054 0.000 1.086 160 L CA 1.077 55.939 54.840 0.037 0.000 0.758 160 L CB -0.185 41.890 42.059 0.027 0.000 0.912 160 L HN 0.600 nan 8.230 nan 0.000 0.446 161 I N -0.312 120.297 120.570 0.066 0.000 2.441 161 I HA 0.538 4.708 4.170 -0.001 0.000 0.295 161 I C -0.424 175.743 176.117 0.083 0.000 0.994 161 I CA -0.522 60.821 61.300 0.070 0.000 1.144 161 I CB 1.855 39.900 38.000 0.074 0.000 1.314 161 I HN 0.026 nan 8.210 nan 0.000 0.445 162 A N 4.155 127.018 122.820 0.072 0.000 2.454 162 A HA 0.930 5.249 4.320 -0.001 0.000 0.302 162 A C -0.869 176.745 177.584 0.049 0.000 1.079 162 A CA -0.621 51.460 52.037 0.074 0.000 0.731 162 A CB 1.719 20.770 19.000 0.084 0.000 1.299 162 A HN 0.793 nan 8.150 nan 0.000 0.413 163 A N 1.970 124.815 122.820 0.042 0.000 2.306 163 A HA 0.771 5.090 4.320 -0.001 0.000 0.330 163 A C -2.007 175.587 177.584 0.015 0.000 1.146 163 A CA -1.810 50.245 52.037 0.030 0.000 0.827 163 A CB 0.481 19.500 19.000 0.033 0.000 1.178 163 A HN 0.471 nan 8.150 nan 0.000 0.490 164 P HA -0.236 nan 4.420 nan 0.000 0.214 164 P C 1.228 178.524 177.300 -0.007 0.000 1.163 164 P CA 1.934 65.033 63.100 -0.002 0.000 0.889 164 P CB 0.099 31.798 31.700 -0.001 0.000 0.790 165 E N -0.496 119.702 120.200 -0.003 0.000 2.086 165 E HA -0.198 4.152 4.350 -0.001 0.000 0.200 165 E C 2.340 178.929 176.600 -0.018 0.000 1.012 165 E CA 2.080 58.475 56.400 -0.009 0.000 0.812 165 E CB -1.929 27.770 29.700 -0.002 0.000 0.743 165 E HN 0.278 nan 8.360 nan 0.000 0.453 166 G N 1.391 110.183 108.800 -0.014 0.000 2.422 166 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.218 166 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.218 166 G C 1.858 176.729 174.900 -0.048 0.000 1.146 166 G CA 1.096 46.178 45.100 -0.031 0.000 0.769 166 G HN 0.226 nan 8.290 nan 0.000 0.547 167 V N 0.616 120.511 119.914 -0.032 0.000 2.358 167 V HA -0.130 3.989 4.120 -0.001 0.000 0.246 167 V C 2.675 178.741 176.094 -0.046 0.000 1.047 167 V CA 2.236 64.512 62.300 -0.039 0.000 1.035 167 V CB -0.333 31.472 31.823 -0.029 0.000 0.658 167 V HN 0.434 nan 8.190 nan 0.000 0.452 168 K N 0.228 120.605 120.400 -0.038 0.000 2.057 168 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 168 K C 2.204 178.778 176.600 -0.043 0.000 1.049 168 K CA 1.489 57.753 56.287 -0.038 0.000 0.931 168 K CB -0.344 32.138 32.500 -0.030 0.000 0.714 168 K HN 0.416 nan 8.250 nan 0.000 0.440 169 A N 0.605 123.398 122.820 -0.046 0.000 1.908 169 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 169 A C 2.206 179.756 177.584 -0.056 0.000 1.181 169 A CA 1.871 53.877 52.037 -0.051 0.000 0.627 169 A CB -0.634 18.335 19.000 -0.052 0.000 0.818 169 A HN 0.190 nan 8.150 nan 0.000 0.445 170 V N -0.599 119.276 119.914 -0.065 0.000 2.379 170 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 170 V C 2.395 178.479 176.094 -0.018 0.000 1.044 170 V CA 2.150 64.420 62.300 -0.050 0.000 1.036 170 V CB -0.775 30.979 31.823 -0.115 0.000 0.664 170 V HN 0.657 nan 8.190 nan 0.000 0.453 171 E N 0.254 120.434 120.200 -0.034 0.000 2.021 171 E HA -0.227 4.123 4.350 -0.001 0.000 0.200 171 E C 2.314 178.894 176.600 -0.033 0.000 1.015 171 E CA 2.307 58.690 56.400 -0.029 0.000 0.824 171 E CB -0.340 29.337 29.700 -0.038 0.000 0.762 171 E HN 0.585 nan 8.360 nan 0.000 0.454 172 T N 0.336 114.862 114.554 -0.047 0.000 2.570 172 T HA -0.279 4.070 4.350 -0.001 0.000 0.266 172 T C 1.863 176.503 174.700 -0.100 0.000 1.071 172 T CA 1.827 63.890 62.100 -0.062 0.000 1.172 172 T CB -0.584 68.247 68.868 -0.060 0.000 0.864 172 T HN 0.350 nan 8.240 nan 0.000 0.421 173 A N 0.760 123.498 122.820 -0.137 0.000 1.972 173 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 173 A C 0.950 178.215 177.584 -0.532 0.000 1.169 173 A CA 1.151 53.004 52.037 -0.307 0.000 0.635 173 A CB -0.243 18.589 19.000 -0.281 0.000 0.810 173 A HN 0.685 nan 8.150 nan 0.000 0.446 174 H N -1.633 117.413 119.070 -0.041 0.000 2.651 174 H HA 0.184 4.739 4.556 -0.001 0.000 0.252 174 H C -2.300 173.013 175.328 -0.025 0.000 1.365 174 H CA -1.174 54.856 56.048 -0.029 0.000 1.539 174 H CB 1.024 30.767 29.762 -0.032 0.000 1.621 174 H HN 0.295 nan 8.280 nan 0.000 0.526 175 P HA -0.097 nan 4.420 nan 0.000 0.226 175 P C 0.778 178.106 177.300 0.046 0.000 1.153 175 P CA 0.838 63.958 63.100 0.033 0.000 0.777 175 P CB 0.410 32.116 31.700 0.009 0.000 0.794 176 D N -0.308 120.135 120.400 0.072 0.000 2.328 176 D HA 0.021 4.660 4.640 -0.001 0.000 0.226 176 D C 0.242 176.585 176.300 0.070 0.000 1.066 176 D CA -0.128 53.912 54.000 0.067 0.000 0.861 176 D CB -0.267 40.575 40.800 0.070 0.000 0.912 176 D HN 0.022 nan 8.370 nan 0.000 0.521 177 V N 1.452 121.408 119.914 0.070 0.000 2.417 177 V HA 0.181 4.300 4.120 -0.001 0.000 0.291 177 V C 0.006 176.133 176.094 0.055 0.000 1.024 177 V CA -0.921 61.420 62.300 0.069 0.000 0.861 177 V CB 1.869 33.719 31.823 0.046 0.000 0.985 177 V HN -0.014 nan 8.190 nan 0.000 0.436 178 D N 3.807 124.247 120.400 0.067 0.000 2.312 178 D HA 0.544 5.183 4.640 -0.001 0.000 0.248 178 D C -0.364 175.885 176.300 -0.085 0.000 1.086 178 D CA 0.020 54.008 54.000 -0.020 0.000 0.948 178 D CB 2.235 43.040 40.800 0.009 0.000 1.162 178 D HN 0.314 nan 8.370 nan 0.000 0.446 179 I N 1.335 121.769 120.570 -0.227 0.000 2.465 179 I HA 0.215 4.384 4.170 -0.001 0.000 0.291 179 I C -1.068 174.827 176.117 -0.369 0.000 1.014 179 I CA -0.824 60.399 61.300 -0.128 0.000 1.093 179 I CB 1.309 39.307 38.000 -0.003 0.000 1.267 179 I HN 0.161 nan 8.210 nan 0.000 0.431 180 Y N 6.727 127.058 120.300 0.051 0.000 2.328 180 Y HA 0.606 5.155 4.550 -0.001 0.000 0.333 180 Y C 0.128 175.920 175.900 -0.180 0.000 0.958 180 Y CA -0.822 57.183 58.100 -0.158 0.000 1.167 180 Y CB 1.337 39.691 38.460 -0.176 0.000 1.151 180 Y HN 0.366 nan 8.280 nan 0.000 0.470 181 I N -1.038 119.460 120.570 -0.120 0.000 3.108 181 I HA 0.937 5.106 4.170 -0.001 0.000 0.312 181 I C 0.134 176.217 176.117 -0.057 0.000 1.095 181 I CA -1.105 60.167 61.300 -0.046 0.000 1.000 181 I CB 2.540 40.538 38.000 -0.003 0.000 1.229 181 I HN 0.492 nan 8.210 nan 0.000 0.454 182 A N 2.490 125.330 122.820 0.034 0.000 2.229 182 A HA 0.851 5.170 4.320 -0.001 0.000 0.211 182 A C 0.783 178.413 177.584 0.076 0.000 1.193 182 A CA 0.496 52.588 52.037 0.093 0.000 0.879 182 A CB 0.002 19.070 19.000 0.113 0.000 0.911 182 A HN 1.261 nan 8.150 nan 0.000 0.492 183 A N -0.936 121.915 122.820 0.051 0.000 2.582 183 A HA 0.566 4.885 4.320 -0.001 0.000 0.297 183 A C -1.814 175.792 177.584 0.036 0.000 1.059 183 A CA -0.370 51.694 52.037 0.046 0.000 0.705 183 A CB 0.525 19.555 19.000 0.051 0.000 1.279 183 A HN 0.716 nan 8.150 nan 0.000 0.404 184 L N 2.235 123.475 121.223 0.028 0.000 2.295 184 L HA 0.580 4.919 4.340 -0.001 0.000 0.281 184 L C -0.625 176.261 176.870 0.026 0.000 1.018 184 L CA -0.091 54.763 54.840 0.023 0.000 0.841 184 L CB 0.778 42.842 42.059 0.008 0.000 1.218 184 L HN 0.740 nan 8.230 nan 0.000 0.424 185 D N 1.488 121.908 120.400 0.033 0.000 2.447 185 D HA 0.102 4.741 4.640 -0.001 0.000 0.265 185 D C 1.017 177.334 176.300 0.028 0.000 1.250 185 D CA 0.130 54.150 54.000 0.034 0.000 1.046 185 D CB 0.757 41.584 40.800 0.045 0.000 1.095 185 D HN 0.696 nan 8.370 nan 0.000 0.555 186 E N -0.513 119.704 120.200 0.029 0.000 2.140 186 E HA -0.007 4.342 4.350 -0.001 0.000 0.191 186 E C 0.407 177.022 176.600 0.025 0.000 0.973 186 E CA 0.384 56.798 56.400 0.024 0.000 0.829 186 E CB 0.657 30.370 29.700 0.021 0.000 0.781 186 E HN 0.434 nan 8.360 nan 0.000 0.466 187 R N -0.663 119.857 120.500 0.034 0.000 2.921 187 R HA 0.472 4.811 4.340 -0.001 0.000 0.268 187 R C -1.388 174.943 176.300 0.051 0.000 1.008 187 R CA -0.909 55.212 56.100 0.036 0.000 0.876 187 R CB 0.578 30.897 30.300 0.031 0.000 1.395 187 R HN -0.002 nan 8.270 nan 0.000 0.443 188 L N 0.986 122.241 121.223 0.054 0.000 2.313 188 L HA 0.561 4.900 4.340 -0.001 0.000 0.268 188 L C -0.625 176.296 176.870 0.085 0.000 1.010 188 L CA -1.327 53.559 54.840 0.077 0.000 0.814 188 L CB 1.794 43.893 42.059 0.066 0.000 1.304 188 L HN 0.831 nan 8.230 nan 0.000 0.441 189 N N -1.745 117.029 118.700 0.124 0.000 2.525 189 N HA 0.177 4.917 4.740 -0.001 0.000 0.288 189 N C 0.089 175.675 175.510 0.127 0.000 1.242 189 N CA -0.736 52.386 53.050 0.119 0.000 0.905 189 N CB 0.456 39.022 38.487 0.131 0.000 1.258 189 N HN 0.381 nan 8.380 nan 0.000 0.551 190 D N -0.915 119.544 120.400 0.098 0.000 2.239 190 D HA -0.173 4.466 4.640 -0.001 0.000 0.202 190 D C 0.554 176.816 176.300 -0.064 0.000 0.993 190 D CA 1.660 55.658 54.000 -0.003 0.000 0.874 190 D CB -0.225 40.528 40.800 -0.078 0.000 0.922 190 D HN 0.622 nan 8.370 nan 0.000 0.464 191 H N -1.450 117.679 119.070 0.098 0.000 2.539 191 H HA 0.331 4.886 4.556 -0.002 0.000 0.269 191 H C 1.533 177.012 175.328 0.252 0.000 0.980 191 H CA 0.623 56.769 56.048 0.163 0.000 1.152 191 H CB 0.621 30.470 29.762 0.146 0.000 1.407 191 H HN 0.166 nan 8.280 nan 0.000 0.564 192 G N -0.553 108.420 108.800 0.289 0.000 2.141 192 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.231 192 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.231 192 G C -0.505 174.489 174.900 0.158 0.000 0.984 192 G CA -0.411 44.796 45.100 0.178 0.000 0.660 192 G HN 0.267 nan 8.290 nan 0.000 0.525 193 Y N 0.157 120.507 120.300 0.082 0.000 2.301 193 Y HA 0.625 5.174 4.550 -0.001 0.000 0.325 193 Y C 1.472 177.404 175.900 0.055 0.000 1.203 193 Y CA -1.076 57.062 58.100 0.064 0.000 1.255 193 Y CB 0.684 39.174 38.460 0.051 0.000 1.232 193 Y HN 0.150 nan 8.280 nan 0.000 0.501 194 I N 3.129 123.792 120.570 0.155 0.000 2.529 194 I HA 0.152 4.321 4.170 -0.001 0.000 0.284 194 I C -0.612 175.580 176.117 0.124 0.000 1.082 194 I CA -0.352 61.016 61.300 0.114 0.000 1.406 194 I CB 0.471 38.520 38.000 0.082 0.000 1.405 194 I HN 0.166 nan 8.210 nan 0.000 0.548 195 V N 8.211 128.181 119.914 0.092 0.000 2.417 195 V HA 0.211 4.330 4.120 -0.001 0.000 0.291 195 V C -1.762 174.365 176.094 0.055 0.000 1.024 195 V CA -1.160 61.185 62.300 0.074 0.000 0.861 195 V CB 1.538 33.398 31.823 0.062 0.000 0.985 195 V HN 0.615 nan 8.190 nan 0.000 0.436 196 P HA 0.087 nan 4.420 nan 0.000 0.222 196 P C 1.111 178.453 177.300 0.071 0.000 1.153 196 P CA 1.455 64.585 63.100 0.050 0.000 0.798 196 P CB 0.154 31.874 31.700 0.034 0.000 0.796 197 G N 0.645 109.492 108.800 0.077 0.000 2.582 197 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.288 197 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.288 197 G C -0.054 174.912 174.900 0.110 0.000 1.247 197 G CA 0.528 45.687 45.100 0.099 0.000 0.972 197 G HN 0.416 nan 8.290 nan 0.000 0.557 198 L N -2.711 118.596 121.223 0.140 0.000 3.695 198 L HA 0.684 5.023 4.340 -0.001 0.000 0.349 198 L C 1.138 178.095 176.870 0.146 0.000 1.304 198 L CA 0.919 55.856 54.840 0.161 0.000 1.078 198 L CB 0.118 42.321 42.059 0.239 0.000 1.440 198 L HN 2.767 nan 8.230 nan 0.000 0.620 199 G N 0.303 109.214 108.800 0.184 0.000 2.512 199 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.240 199 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.240 199 G C -0.825 174.213 174.900 0.230 0.000 1.246 199 G CA 0.213 45.460 45.100 0.244 0.000 0.919 199 G HN 0.493 nan 8.290 nan 0.000 0.577 200 D N 1.850 122.368 120.400 0.197 0.000 2.422 200 D HA 0.505 5.144 4.640 -0.001 0.000 0.227 200 D C 1.681 177.996 176.300 0.025 0.000 1.190 200 D CA 0.797 54.853 54.000 0.093 0.000 0.905 200 D CB 0.647 41.535 40.800 0.146 0.000 1.034 200 D HN 0.857 nan 8.370 nan 0.000 0.507 201 A N 3.814 126.673 122.820 0.065 0.000 1.915 201 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 201 A C 2.078 179.750 177.584 0.147 0.000 1.198 201 A CA 2.203 54.329 52.037 0.148 0.000 0.647 201 A CB -0.967 18.148 19.000 0.192 0.000 0.825 201 A HN 0.621 nan 8.150 nan 0.000 0.456 202 G N -0.531 108.364 108.800 0.158 0.000 2.446 202 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.217 202 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.217 202 G C 1.194 176.243 174.900 0.249 0.000 1.168 202 G CA 1.252 46.509 45.100 0.262 0.000 0.771 202 G HN 0.514 nan 8.290 nan 0.000 0.551 203 D N 0.334 120.797 120.400 0.105 0.000 2.117 203 D HA -0.057 4.582 4.640 -0.001 0.000 0.198 203 D C 2.694 178.977 176.300 -0.028 0.000 0.982 203 D CA 0.506 54.541 54.000 0.059 0.000 0.828 203 D CB -0.159 40.654 40.800 0.020 0.000 0.967 203 D HN 0.113 nan 8.370 nan 0.000 0.464 204 R N 0.442 120.818 120.500 -0.207 0.000 2.096 204 R HA -0.018 4.321 4.340 -0.001 0.000 0.235 204 R C 2.545 178.681 176.300 -0.273 0.000 1.127 204 R CA 0.295 56.071 56.100 -0.540 0.000 0.968 204 R CB -0.784 28.611 30.300 -1.509 0.000 0.861 204 R HN 0.309 nan 8.270 nan 0.000 0.440 205 L N -0.776 120.434 121.223 -0.022 0.000 1.993 205 L HA -0.077 4.262 4.340 -0.001 0.000 0.206 205 L C 2.150 178.947 176.870 -0.121 0.000 1.074 205 L CA 1.381 56.244 54.840 0.039 0.000 0.746 205 L CB -0.391 41.620 42.059 -0.080 0.000 0.896 205 L HN 0.038 nan 8.230 nan 0.000 0.435 206 F N -0.295 119.688 119.950 0.056 0.000 2.512 206 F HA 0.120 4.646 4.527 -0.002 0.000 0.296 206 F C 1.849 177.663 175.800 0.022 0.000 1.110 206 F CA 0.771 58.795 58.000 0.040 0.000 1.446 206 F CB -0.482 38.538 39.000 0.033 0.000 1.092 206 F HN 0.249 nan 8.300 nan 0.000 0.554 207 G N 0.616 109.510 108.800 0.158 0.000 2.168 207 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.257 207 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.257 207 G C 0.348 175.301 174.900 0.089 0.000 0.997 207 G CA 0.719 45.869 45.100 0.083 0.000 0.708 207 G HN 0.571 nan 8.290 nan 0.000 0.520 208 T N -1.883 112.747 114.554 0.127 0.000 2.792 208 T HA 0.583 4.932 4.350 -0.001 0.000 0.303 208 T C -0.088 174.639 174.700 0.045 0.000 1.310 208 T CA 0.211 62.356 62.100 0.074 0.000 1.007 208 T CB 1.695 70.604 68.868 0.069 0.000 1.335 208 T HN 0.475 nan 8.240 nan 0.000 0.504 209 K N 0.000 120.404 120.400 0.007 0.000 2.780 209 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 209 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 209 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543