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 3oaq_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 Q N 0.904 120.702 119.800 -0.003 0.000 2.158 2 Q HA 0.371 4.711 4.340 -0.000 0.000 0.306 2 Q C -0.056 175.938 176.000 -0.012 0.000 0.878 2 Q CA -0.437 55.362 55.803 -0.006 0.000 1.136 2 Q CB 1.168 29.901 28.738 -0.008 0.000 1.253 2 Q HN 0.259 nan 8.270 nan 0.000 0.441 3 K N 0.723 121.118 120.400 -0.008 0.000 2.394 3 K HA 0.399 4.719 4.320 -0.000 0.000 0.260 3 K C -0.712 175.872 176.600 -0.027 0.000 0.967 3 K CA -0.860 55.414 56.287 -0.023 0.000 0.855 3 K CB 2.606 35.102 32.500 -0.007 0.000 1.101 3 K HN 0.157 nan 8.250 nan 0.000 0.433 4 V N 3.052 122.938 119.914 -0.047 0.000 2.740 4 V HA -0.030 4.090 4.120 -0.000 0.000 0.303 4 V C 0.001 176.076 176.094 -0.033 0.000 1.054 4 V CA 0.013 62.297 62.300 -0.026 0.000 1.106 4 V CB 0.191 31.986 31.823 -0.047 0.000 0.957 4 V HN 0.741 nan 8.190 nan 0.000 0.486 5 H N 8.940 127.969 119.070 -0.069 0.000 3.082 5 H HA 0.222 4.778 4.556 -0.000 0.000 0.275 5 H C -1.416 173.846 175.328 -0.110 0.000 1.032 5 H CA -0.972 55.020 56.048 -0.094 0.000 1.477 5 H CB 1.159 30.912 29.762 -0.015 0.000 1.520 5 H HN 0.556 nan 8.280 nan 0.000 0.521 6 P HA -0.204 nan 4.420 nan 0.000 0.218 6 P C 1.021 178.370 177.300 0.081 0.000 1.148 6 P CA 1.095 64.163 63.100 -0.053 0.000 0.822 6 P CB 0.499 32.105 31.700 -0.156 0.000 0.784 7 N N 0.724 119.585 118.700 0.268 0.000 2.081 7 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 7 N C 2.231 177.760 175.510 0.031 0.000 1.053 7 N CA 2.163 55.326 53.050 0.188 0.000 0.846 7 N CB -1.449 37.195 38.487 0.261 0.000 1.032 7 N HN 0.009 nan 8.380 nan 0.000 0.431 8 G N 0.636 109.440 108.800 0.007 0.000 2.475 8 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 8 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 8 G C 1.549 176.385 174.900 -0.107 0.000 1.125 8 G CA 1.043 46.057 45.100 -0.142 0.000 0.755 8 G HN 0.445 nan 8.290 nan 0.000 0.565 9 I N 0.194 120.744 120.570 -0.033 0.000 2.493 9 I HA -0.010 4.160 4.170 -0.000 0.000 0.254 9 I C 2.414 178.493 176.117 -0.063 0.000 1.160 9 I CA 0.769 62.043 61.300 -0.042 0.000 1.445 9 I CB -0.012 37.973 38.000 -0.026 0.000 1.086 9 I HN -0.033 nan 8.210 nan 0.000 0.433 10 R N 0.014 120.471 120.500 -0.073 0.000 2.127 10 R HA 0.109 4.449 4.340 -0.000 0.000 0.217 10 R C 2.200 178.404 176.300 -0.160 0.000 1.074 10 R CA 0.653 56.706 56.100 -0.078 0.000 0.991 10 R CB -0.985 29.289 30.300 -0.043 0.000 0.895 10 R HN 0.366 nan 8.270 nan 0.000 0.450 11 L N 0.300 121.349 121.223 -0.291 0.000 2.167 11 L HA -0.347 3.993 4.340 -0.000 0.000 0.241 11 L C 2.425 179.027 176.870 -0.446 0.000 1.123 11 L CA 2.137 56.630 54.840 -0.578 0.000 0.849 11 L CB -1.533 39.964 42.059 -0.937 0.000 0.947 11 L HN 0.345 nan 8.230 nan 0.000 0.449 12 G N 0.297 108.942 108.800 -0.258 0.000 2.606 12 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.221 12 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.221 12 G C 0.791 175.695 174.900 0.007 0.000 1.152 12 G CA 1.564 46.645 45.100 -0.032 0.000 0.765 12 G HN 0.447 nan 8.290 nan 0.000 0.595 13 I N -2.925 117.628 120.570 -0.028 0.000 3.108 13 I HA 0.505 4.675 4.170 -0.000 0.000 0.312 13 I C 1.446 177.555 176.117 -0.014 0.000 1.095 13 I CA -0.438 60.863 61.300 0.002 0.000 1.000 13 I CB 1.202 39.211 38.000 0.015 0.000 1.229 13 I HN 0.765 nan 8.210 nan 0.000 0.454 14 V N -1.357 118.562 119.914 0.008 0.000 3.301 14 V HA -0.259 3.861 4.120 -0.000 0.000 0.170 14 V C -0.258 175.831 176.094 -0.008 0.000 0.500 14 V CA 2.034 64.339 62.300 0.009 0.000 1.096 14 V CB -2.485 29.351 31.823 0.022 0.000 1.244 14 V HN 1.202 nan 8.190 nan 0.000 1.071 15 K N 0.049 120.430 120.400 -0.031 0.000 2.589 15 K HA 0.636 4.956 4.320 -0.000 0.000 0.265 15 K C -2.111 174.441 176.600 -0.079 0.000 0.935 15 K CA -0.670 55.580 56.287 -0.061 0.000 0.850 15 K CB 2.206 34.646 32.500 -0.100 0.000 1.372 15 K HN 0.175 nan 8.250 nan 0.000 0.420 16 P HA 0.248 nan 4.420 nan 0.000 0.273 16 P C -0.820 176.513 177.300 0.056 0.000 1.324 16 P CA 0.265 63.403 63.100 0.063 0.000 0.728 16 P CB 0.372 32.109 31.700 0.062 0.000 1.614 17 W N -0.346 120.905 121.300 -0.082 0.000 4.617 17 W HA 0.058 4.718 4.660 -0.000 0.000 0.253 17 W C -0.320 176.109 176.519 -0.151 0.000 1.338 17 W CA -0.465 56.808 57.345 -0.120 0.000 1.468 17 W CB -0.079 29.305 29.460 -0.127 0.000 1.032 17 W HN 0.115 nan 8.180 nan 0.000 0.475 18 N N 1.761 120.485 118.700 0.039 0.000 2.575 18 N HA -0.029 4.711 4.740 -0.000 0.000 0.192 18 N C 0.146 175.605 175.510 -0.085 0.000 1.200 18 N CA 0.594 53.606 53.050 -0.064 0.000 0.897 18 N CB 0.673 39.075 38.487 -0.141 0.000 0.990 18 N HN 0.105 nan 8.380 nan 0.000 0.449 19 S N -1.083 114.574 115.700 -0.071 0.000 2.689 19 S HA 0.255 4.725 4.470 -0.000 0.000 0.274 19 S C -0.255 174.079 174.600 -0.442 0.000 1.176 19 S CA -0.584 57.459 58.200 -0.263 0.000 1.014 19 S CB 1.064 64.035 63.200 -0.381 0.000 1.071 19 S HN 0.055 nan 8.310 nan 0.000 0.478 20 T N 5.763 120.093 114.554 -0.373 0.000 3.339 20 T HA 0.306 4.656 4.350 -0.000 0.000 0.292 20 T C -0.080 174.488 174.700 -0.219 0.000 1.012 20 T CA -0.580 61.319 62.100 -0.334 0.000 0.937 20 T CB -0.274 68.519 68.868 -0.124 0.000 1.164 20 T HN 0.691 nan 8.240 nan 0.000 0.509 21 W N 0.217 121.429 121.300 -0.147 0.000 2.359 21 W HA 0.628 5.288 4.660 -0.000 0.000 0.344 21 W C -0.942 175.518 176.519 -0.098 0.000 1.170 21 W CA -1.747 55.536 57.345 -0.102 0.000 1.296 21 W CB 0.305 29.697 29.460 -0.114 0.000 1.197 21 W HN 0.144 nan 8.180 nan 0.000 0.618 22 F N 1.994 122.121 119.950 0.296 0.000 2.420 22 F HA 0.640 5.167 4.527 -0.000 0.000 0.342 22 F C -0.463 175.523 175.800 0.310 0.000 1.113 22 F CA -0.486 57.656 58.000 0.238 0.000 1.059 22 F CB 1.090 40.145 39.000 0.093 0.000 1.128 22 F HN 0.528 nan 8.300 nan 0.000 0.475 23 A N 5.045 127.786 122.820 -0.131 0.000 2.572 23 A HA 0.461 4.781 4.320 -0.000 0.000 0.295 23 A C -1.626 175.880 177.584 -0.130 0.000 1.072 23 A CA -0.967 51.061 52.037 -0.016 0.000 0.691 23 A CB 1.335 20.251 19.000 -0.141 0.000 1.291 23 A HN 0.862 nan 8.150 nan 0.000 0.404 24 N N -0.675 118.087 118.700 0.103 0.000 2.482 24 N HA 0.384 5.124 4.740 -0.000 0.000 0.279 24 N C 1.198 176.807 175.510 0.165 0.000 1.182 24 N CA 0.055 53.185 53.050 0.133 0.000 0.969 24 N CB 1.045 39.646 38.487 0.190 0.000 1.201 24 N HN 0.608 nan 8.380 nan 0.000 0.523 25 T N 0.514 115.127 114.554 0.098 0.000 2.714 25 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 25 T C 1.428 176.182 174.700 0.091 0.000 1.036 25 T CA 1.298 63.434 62.100 0.060 0.000 1.148 25 T CB -0.137 68.736 68.868 0.008 0.000 0.856 25 T HN 0.464 nan 8.240 nan 0.000 0.462 26 K N 1.359 121.807 120.400 0.080 0.000 2.009 26 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 26 K C 2.238 178.874 176.600 0.060 0.000 1.049 26 K CA 1.542 57.864 56.287 0.058 0.000 0.929 26 K CB -0.271 32.256 32.500 0.046 0.000 0.714 26 K HN 0.677 nan 8.250 nan 0.000 0.440 27 E N -0.329 119.908 120.200 0.062 0.000 2.526 27 E HA 0.010 4.360 4.350 -0.000 0.000 0.208 27 E C 1.739 178.364 176.600 0.041 0.000 0.997 27 E CA -0.259 56.153 56.400 0.019 0.000 0.961 27 E CB -0.613 29.056 29.700 -0.052 0.000 1.030 27 E HN 0.165 nan 8.360 nan 0.000 0.483 28 F N 2.642 122.578 119.950 -0.023 0.000 2.176 28 F HA -0.325 4.202 4.527 -0.000 0.000 0.301 28 F C 2.157 178.015 175.800 0.096 0.000 1.071 28 F CA 1.931 59.969 58.000 0.063 0.000 1.289 28 F CB 0.139 39.188 39.000 0.081 0.000 1.028 28 F HN 0.189 nan 8.300 nan 0.000 0.494 29 A N 0.020 123.034 122.820 0.323 0.000 1.840 29 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 29 A C 1.742 179.395 177.584 0.115 0.000 1.198 29 A CA 1.770 53.945 52.037 0.230 0.000 0.608 29 A CB -1.151 17.937 19.000 0.146 0.000 0.839 29 A HN 0.404 nan 8.150 nan 0.000 0.443 30 D N -0.062 120.364 120.400 0.044 0.000 2.228 30 D HA -0.142 4.497 4.640 -0.000 0.000 0.203 30 D C 1.600 177.863 176.300 -0.062 0.000 0.988 30 D CA 1.319 55.315 54.000 -0.008 0.000 0.864 30 D CB -0.159 40.623 40.800 -0.030 0.000 0.928 30 D HN 0.400 nan 8.370 nan 0.000 0.469 31 N N -0.352 118.261 118.700 -0.144 0.000 2.207 31 N HA -0.045 4.695 4.740 -0.000 0.000 0.182 31 N C 1.418 176.886 175.510 -0.070 0.000 1.020 31 N CA 0.214 53.077 53.050 -0.310 0.000 0.858 31 N CB -0.182 37.781 38.487 -0.873 0.000 0.991 31 N HN 0.061 nan 8.380 nan 0.000 0.427 32 L N 1.269 122.557 121.223 0.108 0.000 2.046 32 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 32 L C 1.677 178.675 176.870 0.213 0.000 1.077 32 L CA 1.707 56.703 54.840 0.261 0.000 0.747 32 L CB -1.144 41.106 42.059 0.318 0.000 0.896 32 L HN 0.130 nan 8.230 nan 0.000 0.432 33 D N -1.468 119.020 120.400 0.146 0.000 2.077 33 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 33 D C 2.436 178.804 176.300 0.113 0.000 0.989 33 D CA 1.676 55.749 54.000 0.123 0.000 0.831 33 D CB -0.101 40.742 40.800 0.073 0.000 0.979 33 D HN 0.297 nan 8.370 nan 0.000 0.449 34 S N -0.435 115.298 115.700 0.054 0.000 2.381 34 S HA -0.283 4.187 4.470 -0.000 0.000 0.230 34 S C 1.619 176.260 174.600 0.069 0.000 1.052 34 S CA 2.207 60.424 58.200 0.028 0.000 1.068 34 S CB -0.700 62.475 63.200 -0.042 0.000 0.918 34 S HN 0.271 nan 8.310 nan 0.000 0.448 35 D N 0.070 120.527 120.400 0.096 0.000 2.157 35 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 35 D C 0.904 177.325 176.300 0.201 0.000 0.995 35 D CA 1.304 55.395 54.000 0.152 0.000 0.860 35 D CB -0.365 40.580 40.800 0.242 0.000 1.016 35 D HN 0.399 nan 8.370 nan 0.000 0.452 36 F N 0.518 120.523 119.950 0.092 0.000 2.743 36 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 36 F C 1.512 177.348 175.800 0.060 0.000 1.287 36 F CA 0.427 58.470 58.000 0.072 0.000 1.436 36 F CB -0.516 38.526 39.000 0.069 0.000 1.099 36 F HN -0.070 nan 8.300 nan 0.000 0.516 37 K N -1.149 119.412 120.400 0.269 0.000 2.511 37 K HA 0.085 4.405 4.320 -0.000 0.000 0.209 37 K C 1.551 178.249 176.600 0.164 0.000 1.301 37 K CA 0.766 57.150 56.287 0.162 0.000 0.967 37 K CB 0.292 32.851 32.500 0.099 0.000 1.109 37 K HN 0.063 nan 8.250 nan 0.000 0.561 38 V N -1.315 118.704 119.914 0.175 0.000 2.685 38 V HA 0.108 4.228 4.120 -0.000 0.000 0.244 38 V C 1.784 178.009 176.094 0.219 0.000 1.054 38 V CA 0.535 62.945 62.300 0.184 0.000 1.076 38 V CB -0.391 31.508 31.823 0.126 0.000 0.725 38 V HN 0.116 nan 8.190 nan 0.000 0.467 39 R N 0.251 120.879 120.500 0.213 0.000 2.152 39 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 39 R C 2.465 178.889 176.300 0.207 0.000 1.117 39 R CA 1.528 57.750 56.100 0.203 0.000 0.981 39 R CB -0.430 30.012 30.300 0.236 0.000 0.870 39 R HN 0.562 nan 8.270 nan 0.000 0.451 40 Q N 0.281 120.213 119.800 0.220 0.000 2.049 40 Q HA -0.184 4.156 4.340 -0.000 0.000 0.198 40 Q C 1.847 177.923 176.000 0.126 0.000 0.971 40 Q CA 1.583 57.469 55.803 0.139 0.000 0.833 40 Q CB -0.144 28.657 28.738 0.105 0.000 0.896 40 Q HN 0.459 nan 8.270 nan 0.000 0.434 41 Y N 0.262 120.590 120.300 0.046 0.000 2.200 41 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 41 Y C 1.960 177.877 175.900 0.028 0.000 1.137 41 Y CA 1.038 59.156 58.100 0.029 0.000 1.163 41 Y CB -0.216 38.260 38.460 0.026 0.000 0.988 41 Y HN 0.105 nan 8.280 nan 0.000 0.518 42 L N 0.449 121.655 121.223 -0.028 0.000 2.056 42 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 42 L C 2.660 179.451 176.870 -0.132 0.000 1.078 42 L CA 2.528 57.295 54.840 -0.121 0.000 0.749 42 L CB -1.347 40.756 42.059 0.073 0.000 0.901 42 L HN 0.548 nan 8.230 nan 0.000 0.433 43 T N -4.138 110.386 114.554 -0.049 0.000 3.163 43 T HA -0.128 4.222 4.350 -0.000 0.000 0.260 43 T C 1.786 176.440 174.700 -0.078 0.000 1.156 43 T CA 0.963 63.038 62.100 -0.041 0.000 1.072 43 T CB -0.153 68.721 68.868 0.011 0.000 0.937 43 T HN 0.261 nan 8.240 nan 0.000 0.528 44 K N 0.537 120.857 120.400 -0.134 0.000 2.202 44 K HA 0.118 4.438 4.320 -0.000 0.000 0.201 44 K C 2.294 178.784 176.600 -0.183 0.000 1.051 44 K CA 0.322 56.524 56.287 -0.141 0.000 0.977 44 K CB 0.249 32.672 32.500 -0.128 0.000 0.792 44 K HN 0.188 nan 8.250 nan 0.000 0.469 45 E N 0.448 120.467 120.200 -0.301 0.000 2.170 45 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 45 E C 0.797 177.303 176.600 -0.158 0.000 0.981 45 E CA 0.733 56.970 56.400 -0.271 0.000 0.830 45 E CB 0.398 29.829 29.700 -0.449 0.000 0.775 45 E HN 0.314 nan 8.360 nan 0.000 0.470 46 L N 0.328 121.467 121.223 -0.140 0.000 3.094 46 L HA 0.362 4.701 4.340 -0.000 0.000 0.254 46 L C 1.502 178.336 176.870 -0.060 0.000 1.298 46 L CA -0.352 54.441 54.840 -0.080 0.000 1.050 46 L CB 0.326 42.349 42.059 -0.060 0.000 1.420 46 L HN -0.059 nan 8.230 nan 0.000 0.548 47 A N 0.859 123.640 122.820 -0.066 0.000 1.855 47 A HA -0.120 4.199 4.320 -0.000 0.000 0.215 47 A C 2.098 179.659 177.584 -0.039 0.000 1.191 47 A CA 1.218 53.224 52.037 -0.051 0.000 0.613 47 A CB -0.131 18.834 19.000 -0.058 0.000 0.829 47 A HN 0.412 nan 8.150 nan 0.000 0.442 48 K N 0.025 120.401 120.400 -0.039 0.000 2.574 48 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 48 K C 0.976 177.562 176.600 -0.024 0.000 1.035 48 K CA 0.478 56.748 56.287 -0.029 0.000 0.982 48 K CB -0.156 32.327 32.500 -0.028 0.000 0.795 48 K HN 0.411 nan 8.250 nan 0.000 0.491 49 A N 0.673 123.478 122.820 -0.025 0.000 2.545 49 A HA 0.121 4.441 4.320 -0.000 0.000 0.277 49 A C 0.372 177.949 177.584 -0.011 0.000 1.301 49 A CA -0.281 51.745 52.037 -0.018 0.000 0.935 49 A CB 0.162 19.149 19.000 -0.020 0.000 1.093 49 A HN 0.097 nan 8.150 nan 0.000 0.519 50 S N -0.636 115.056 115.700 -0.012 0.000 3.477 50 S HA -0.144 4.326 4.470 -0.000 0.000 0.371 50 S C 0.185 174.786 174.600 0.000 0.000 0.965 50 S CA 0.695 58.891 58.200 -0.007 0.000 1.239 50 S CB -1.649 61.548 63.200 -0.005 0.000 0.918 50 S HN 1.202 nan 8.310 nan 0.000 0.498 51 V N 2.241 122.155 119.914 -0.001 0.000 2.583 51 V HA 0.587 4.707 4.120 -0.000 0.000 0.287 51 V C 1.069 177.169 176.094 0.009 0.000 1.051 51 V CA 0.983 63.289 62.300 0.010 0.000 1.010 51 V CB 1.777 33.603 31.823 0.005 0.000 0.988 51 V HN 0.724 nan 8.190 nan 0.000 0.478 52 S N 6.386 122.101 115.700 0.025 0.000 2.514 52 S HA 0.336 4.806 4.470 -0.000 0.000 0.223 52 S C 0.650 175.241 174.600 -0.014 0.000 1.046 52 S CA 0.134 58.341 58.200 0.012 0.000 0.914 52 S CB 0.063 63.284 63.200 0.035 0.000 0.807 52 S HN 0.884 nan 8.310 nan 0.000 0.497 53 R N 0.557 121.045 120.500 -0.020 0.000 3.262 53 R HA 0.287 4.627 4.340 -0.000 0.000 0.270 53 R C -1.921 174.278 176.300 -0.169 0.000 1.147 53 R CA -0.489 55.542 56.100 -0.116 0.000 1.189 53 R CB 0.382 30.569 30.300 -0.188 0.000 1.271 53 R HN 0.421 nan 8.270 nan 0.000 0.447 54 I N 2.128 122.627 120.570 -0.119 0.000 2.488 54 I HA 0.677 4.847 4.170 -0.000 0.000 0.299 54 I C -0.994 175.045 176.117 -0.130 0.000 0.984 54 I CA -0.289 60.961 61.300 -0.083 0.000 1.250 54 I CB 1.912 39.903 38.000 -0.015 0.000 1.389 54 I HN 0.216 nan 8.210 nan 0.000 0.488 55 V N 6.395 126.261 119.914 -0.081 0.000 2.864 55 V HA 0.589 4.709 4.120 -0.000 0.000 0.314 55 V C -0.163 175.937 176.094 0.010 0.000 1.073 55 V CA -0.578 61.686 62.300 -0.059 0.000 0.956 55 V CB 1.828 33.624 31.823 -0.045 0.000 1.023 55 V HN 0.703 nan 8.190 nan 0.000 0.435 56 I N 3.428 124.014 120.570 0.027 0.000 2.534 56 I HA 0.425 4.595 4.170 -0.000 0.000 0.286 56 I C -0.808 175.415 176.117 0.176 0.000 1.094 56 I CA -0.344 61.018 61.300 0.103 0.000 1.055 56 I CB 1.945 40.032 38.000 0.145 0.000 1.225 56 I HN 0.737 nan 8.210 nan 0.000 0.435 57 E N 6.911 127.212 120.200 0.168 0.000 2.238 57 E HA 0.535 4.885 4.350 -0.000 0.000 0.267 57 E C -1.160 175.540 176.600 0.166 0.000 0.887 57 E CA -1.117 55.407 56.400 0.208 0.000 0.769 57 E CB 2.178 31.946 29.700 0.114 0.000 1.187 57 E HN 0.372 nan 8.360 nan 0.000 0.416 58 R N 2.524 123.126 120.500 0.171 0.000 2.287 58 R HA 0.326 4.666 4.340 -0.000 0.000 0.316 58 R C -2.334 173.983 176.300 0.027 0.000 1.050 58 R CA -2.019 54.082 56.100 0.001 0.000 0.983 58 R CB 0.747 30.914 30.300 -0.221 0.000 1.140 58 R HN 0.400 nan 8.270 nan 0.000 0.528 59 P HA 0.137 nan 4.420 nan 0.000 0.268 59 P C -0.256 177.042 177.300 -0.004 0.000 1.541 59 P CA -0.186 62.925 63.100 0.017 0.000 1.093 59 P CB 0.614 32.324 31.700 0.016 0.000 1.551 60 A N 4.189 127.007 122.820 -0.004 0.000 1.463 60 A HA -0.203 4.117 4.320 -0.000 0.000 0.200 60 A C 0.861 178.428 177.584 -0.029 0.000 1.185 60 A CA 0.435 52.463 52.037 -0.015 0.000 0.725 60 A CB -1.266 17.727 19.000 -0.011 0.000 1.108 60 A HN 0.553 nan 8.150 nan 0.000 0.187 61 K N -0.940 119.433 120.400 -0.045 0.000 3.177 61 K HA -0.152 4.168 4.320 -0.000 0.000 0.266 61 K C 0.132 176.703 176.600 -0.048 0.000 0.937 61 K CA 1.555 57.810 56.287 -0.052 0.000 0.702 61 K CB -1.854 30.622 32.500 -0.039 0.000 1.365 61 K HN 1.995 nan 8.250 nan 0.000 0.466 62 S N -0.895 114.773 115.700 -0.054 0.000 2.578 62 S HA 0.720 5.190 4.470 -0.000 0.000 0.272 62 S C -1.497 173.075 174.600 -0.048 0.000 1.145 62 S CA -0.956 57.218 58.200 -0.043 0.000 0.835 62 S CB 1.544 64.730 63.200 -0.024 0.000 1.104 62 S HN 0.308 nan 8.310 nan 0.000 0.458 63 I N 2.901 123.450 120.570 -0.035 0.000 2.689 63 I HA 0.598 4.768 4.170 -0.000 0.000 0.299 63 I C 0.433 176.554 176.117 0.006 0.000 1.059 63 I CA -0.774 60.513 61.300 -0.022 0.000 1.055 63 I CB 1.880 39.858 38.000 -0.036 0.000 1.243 63 I HN 0.906 nan 8.210 nan 0.000 0.425 64 R N 3.951 124.468 120.500 0.028 0.000 2.119 64 R HA 0.324 4.664 4.340 -0.000 0.000 0.202 64 R C -0.350 175.977 176.300 0.046 0.000 1.114 64 R CA 0.342 56.464 56.100 0.036 0.000 1.089 64 R CB 0.572 30.898 30.300 0.043 0.000 1.000 64 R HN 0.473 nan 8.270 nan 0.000 0.487 65 V N 2.272 122.221 119.914 0.058 0.000 3.796 65 V HA -0.208 3.911 4.120 -0.000 0.000 0.495 65 V C -1.078 175.059 176.094 0.072 0.000 0.682 65 V CA 1.247 63.584 62.300 0.063 0.000 1.997 65 V CB -0.812 31.047 31.823 0.060 0.000 2.406 65 V HN 0.460 nan 8.190 nan 0.000 0.506 66 T N 7.334 121.941 114.554 0.089 0.000 2.770 66 T HA 0.607 4.957 4.350 -0.000 0.000 0.297 66 T C 0.159 174.971 174.700 0.187 0.000 0.997 66 T CA -0.350 61.833 62.100 0.138 0.000 0.949 66 T CB 0.742 69.723 68.868 0.189 0.000 0.941 66 T HN 0.483 nan 8.240 nan 0.000 0.457 67 I N 4.231 124.897 120.570 0.161 0.000 2.312 67 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 67 I C 0.638 176.896 176.117 0.236 0.000 1.031 67 I CA -0.574 60.819 61.300 0.156 0.000 1.293 67 I CB 0.408 38.460 38.000 0.086 0.000 1.403 67 I HN 0.541 nan 8.210 nan 0.000 0.484 68 H N 4.529 123.600 119.070 0.002 0.000 2.652 68 H HA 0.301 4.857 4.556 -0.000 0.000 0.298 68 H C -0.008 175.317 175.328 -0.005 0.000 1.076 68 H CA -0.292 55.756 56.048 -0.001 0.000 1.360 68 H CB 1.590 31.350 29.762 -0.003 0.000 1.421 68 H HN 0.502 nan 8.280 nan 0.000 0.464 69 T N 1.044 115.644 114.554 0.077 0.000 2.903 69 T HA 0.455 4.804 4.350 -0.000 0.000 0.299 69 T C 0.521 175.230 174.700 0.015 0.000 1.093 69 T CA -0.213 61.910 62.100 0.039 0.000 1.002 69 T CB 1.528 70.410 68.868 0.024 0.000 1.127 69 T HN 0.616 nan 8.240 nan 0.000 0.488 70 A N 2.833 125.659 122.820 0.011 0.000 2.195 70 A HA 0.366 4.686 4.320 -0.000 0.000 0.210 70 A C 1.380 178.962 177.584 -0.003 0.000 1.165 70 A CA 0.142 52.180 52.037 0.002 0.000 0.806 70 A CB -0.063 18.939 19.000 0.003 0.000 0.847 70 A HN 0.661 nan 8.150 nan 0.000 0.482 71 R N 0.438 120.937 120.500 -0.002 0.000 2.835 71 R HA 0.208 4.548 4.340 -0.000 0.000 0.290 71 R C -2.066 174.231 176.300 -0.004 0.000 1.410 71 R CA -1.473 54.624 56.100 -0.005 0.000 1.590 71 R CB 0.803 31.099 30.300 -0.006 0.000 1.288 71 R HN 0.160 nan 8.270 nan 0.000 0.637 72 P HA -0.127 nan 4.420 nan 0.000 0.216 72 P C 1.247 178.545 177.300 -0.004 0.000 1.150 72 P CA 1.561 64.658 63.100 -0.005 0.000 0.837 72 P CB 0.205 31.898 31.700 -0.011 0.000 0.786 73 G N 0.490 109.287 108.800 -0.005 0.000 2.469 73 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 73 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 73 G C 1.623 176.521 174.900 -0.003 0.000 1.136 73 G CA 0.472 45.570 45.100 -0.004 0.000 0.759 73 G HN 0.316 nan 8.290 nan 0.000 0.562 74 I N 0.260 120.828 120.570 -0.004 0.000 2.761 74 I HA -0.036 4.134 4.170 -0.000 0.000 0.261 74 I C 2.253 178.367 176.117 -0.004 0.000 1.198 74 I CA 0.356 61.654 61.300 -0.005 0.000 1.482 74 I CB 0.287 38.282 38.000 -0.007 0.000 1.100 74 I HN 0.070 nan 8.210 nan 0.000 0.445 75 V N 0.466 120.379 119.914 -0.001 0.000 2.878 75 V HA -0.080 4.040 4.120 -0.000 0.000 0.250 75 V C 2.018 178.116 176.094 0.007 0.000 1.075 75 V CA 1.124 63.425 62.300 0.002 0.000 1.096 75 V CB 0.169 31.995 31.823 0.005 0.000 0.724 75 V HN 0.298 nan 8.190 nan 0.000 0.467 76 I N -0.363 120.210 120.570 0.006 0.000 2.703 76 I HA 0.287 4.457 4.170 -0.000 0.000 0.259 76 I C 1.558 177.679 176.117 0.007 0.000 1.151 76 I CA 1.010 62.315 61.300 0.007 0.000 1.470 76 I CB -0.313 37.689 38.000 0.004 0.000 1.112 76 I HN 0.490 nan 8.210 nan 0.000 0.437 77 G N 1.584 110.386 108.800 0.004 0.000 2.593 77 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.237 77 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.237 77 G C 0.001 174.903 174.900 0.003 0.000 1.312 77 G CA -0.268 44.834 45.100 0.004 0.000 0.896 77 G HN 0.302 nan 8.290 nan 0.000 0.574 78 K N 0.665 121.067 120.400 0.004 0.000 2.250 78 K HA 0.439 4.759 4.320 -0.000 0.000 0.285 78 K C 0.298 176.900 176.600 0.003 0.000 1.097 78 K CA 0.000 56.289 56.287 0.003 0.000 0.913 78 K CB -0.038 32.463 32.500 0.003 0.000 1.179 78 K HN 0.559 nan 8.250 nan 0.000 0.462 79 K N 2.709 123.110 120.400 0.003 0.000 3.071 79 K HA -0.212 4.108 4.320 -0.000 0.000 0.265 79 K C 0.417 177.020 176.600 0.004 0.000 1.060 79 K CA 1.114 57.403 56.287 0.003 0.000 0.767 79 K CB -1.781 30.720 32.500 0.002 0.000 1.241 79 K HN 1.093 nan 8.250 nan 0.000 0.486 80 G N -0.953 107.850 108.800 0.006 0.000 2.159 80 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.227 80 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.227 80 G C 0.670 175.576 174.900 0.011 0.000 0.986 80 G CA 0.497 45.602 45.100 0.008 0.000 0.651 80 G HN 0.409 nan 8.290 nan 0.000 0.523 81 E N 0.891 121.097 120.200 0.010 0.000 2.031 81 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 81 E C 1.734 178.345 176.600 0.018 0.000 0.994 81 E CA 1.589 57.997 56.400 0.013 0.000 0.800 81 E CB -0.258 29.448 29.700 0.010 0.000 0.752 81 E HN 0.413 nan 8.360 nan 0.000 0.447 82 D N 0.239 120.649 120.400 0.016 0.000 2.149 82 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 82 D C 2.041 178.358 176.300 0.030 0.000 0.990 82 D CA 1.005 55.017 54.000 0.020 0.000 0.839 82 D CB 0.044 40.851 40.800 0.012 0.000 0.948 82 D HN 0.120 nan 8.370 nan 0.000 0.460 83 V N 0.646 120.576 119.914 0.026 0.000 2.719 83 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 83 V C 2.291 178.406 176.094 0.035 0.000 1.065 83 V CA 1.049 63.368 62.300 0.032 0.000 1.086 83 V CB -0.133 31.704 31.823 0.025 0.000 0.700 83 V HN 0.066 nan 8.190 nan 0.000 0.467 84 E N 2.311 122.527 120.200 0.027 0.000 2.012 84 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 84 E C 2.156 178.775 176.600 0.031 0.000 1.007 84 E CA 2.223 58.637 56.400 0.024 0.000 0.816 84 E CB -0.480 29.231 29.700 0.017 0.000 0.762 84 E HN 0.683 nan 8.360 nan 0.000 0.451 85 K N 0.337 120.759 120.400 0.038 0.000 2.228 85 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 85 K C 2.277 178.920 176.600 0.073 0.000 1.045 85 K CA 1.820 58.137 56.287 0.050 0.000 0.931 85 K CB -0.510 32.025 32.500 0.059 0.000 0.727 85 K HN 0.232 nan 8.250 nan 0.000 0.458 86 L N 0.770 122.046 121.223 0.088 0.000 2.095 86 L HA -0.027 4.313 4.340 -0.000 0.000 0.204 86 L C 2.718 179.628 176.870 0.066 0.000 1.080 86 L CA 0.905 55.821 54.840 0.127 0.000 0.759 86 L CB -0.417 41.724 42.059 0.137 0.000 0.914 86 L HN 0.184 nan 8.230 nan 0.000 0.439 87 R N 0.550 121.074 120.500 0.041 0.000 2.136 87 R HA -0.298 4.042 4.340 -0.000 0.000 0.242 87 R C 2.229 178.527 176.300 -0.004 0.000 1.131 87 R CA 2.232 58.343 56.100 0.018 0.000 0.937 87 R CB -0.557 29.751 30.300 0.012 0.000 0.863 87 R HN 0.279 nan 8.270 nan 0.000 0.435 88 K N 0.747 121.142 120.400 -0.008 0.000 1.969 88 K HA -0.205 4.115 4.320 -0.000 0.000 0.223 88 K C 2.148 178.706 176.600 -0.070 0.000 1.048 88 K CA 2.480 58.749 56.287 -0.030 0.000 0.983 88 K CB -0.415 32.072 32.500 -0.021 0.000 0.738 88 K HN 0.144 nan 8.250 nan 0.000 0.446 89 V N -0.310 119.539 119.914 -0.108 0.000 2.226 89 V HA -0.331 3.789 4.120 -0.000 0.000 0.254 89 V C 2.293 178.248 176.094 -0.231 0.000 1.065 89 V CA 2.388 64.542 62.300 -0.244 0.000 1.039 89 V CB -1.439 30.081 31.823 -0.504 0.000 0.653 89 V HN 0.271 nan 8.190 nan 0.000 0.450 90 V N 1.268 121.078 119.914 -0.173 0.000 2.278 90 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 90 V C 3.074 179.126 176.094 -0.070 0.000 1.062 90 V CA 2.737 64.981 62.300 -0.094 0.000 1.038 90 V CB -1.658 30.163 31.823 -0.004 0.000 0.646 90 V HN 0.752 nan 8.190 nan 0.000 0.447 91 A N 0.078 122.864 122.820 -0.056 0.000 1.902 91 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 91 A C 1.679 179.228 177.584 -0.058 0.000 1.181 91 A CA 2.015 54.024 52.037 -0.047 0.000 0.623 91 A CB -0.676 18.303 19.000 -0.035 0.000 0.818 91 A HN 0.598 nan 8.150 nan 0.000 0.443 92 D N -1.095 119.263 120.400 -0.070 0.000 2.344 92 D HA 0.276 4.916 4.640 -0.000 0.000 0.242 92 D C 0.974 177.226 176.300 -0.081 0.000 1.159 92 D CA 0.248 54.206 54.000 -0.069 0.000 0.859 92 D CB 0.194 40.953 40.800 -0.068 0.000 0.925 92 D HN 0.516 nan 8.370 nan 0.000 0.510 93 I N -0.477 120.043 120.570 -0.084 0.000 3.878 93 I HA 0.092 4.262 4.170 -0.000 0.000 0.273 93 I C 2.095 178.177 176.117 -0.059 0.000 1.165 93 I CA 0.129 61.381 61.300 -0.080 0.000 1.360 93 I CB 0.101 38.037 38.000 -0.106 0.000 1.539 93 I HN 0.001 nan 8.210 nan 0.000 0.447 94 A N 0.580 123.365 122.820 -0.058 0.000 1.969 94 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 94 A C 1.808 179.349 177.584 -0.071 0.000 1.169 94 A CA 1.640 53.639 52.037 -0.063 0.000 0.635 94 A CB -0.720 18.242 19.000 -0.064 0.000 0.810 94 A HN 0.698 nan 8.150 nan 0.000 0.445 95 G N -2.204 106.559 108.800 -0.062 0.000 2.138 95 G HA2 0.070 4.030 3.960 -0.000 0.000 0.193 95 G HA3 0.070 4.030 3.960 -0.000 0.000 0.193 95 G C 0.149 175.015 174.900 -0.057 0.000 0.998 95 G CA 0.396 45.461 45.100 -0.058 0.000 0.668 95 G HN 1.936 nan 8.290 nan 0.000 0.516 96 V N -4.236 115.645 119.914 -0.056 0.000 3.216 96 V HA 0.927 5.047 4.120 -0.000 0.000 0.302 96 V C -2.390 173.680 176.094 -0.041 0.000 1.286 96 V CA -1.860 60.410 62.300 -0.050 0.000 1.048 96 V CB 1.696 33.482 31.823 -0.062 0.000 1.081 96 V HN 0.145 nan 8.190 nan 0.000 0.442 97 P HA 0.473 nan 4.420 nan 0.000 0.271 97 P C -0.504 176.783 177.300 -0.021 0.000 1.238 97 P CA 0.307 63.393 63.100 -0.024 0.000 0.794 97 P CB 0.812 32.500 31.700 -0.020 0.000 0.959 98 A N 0.763 123.575 122.820 -0.012 0.000 2.541 98 A HA 0.358 4.678 4.320 -0.000 0.000 0.285 98 A C -0.301 177.286 177.584 0.005 0.000 1.058 98 A CA -0.632 51.403 52.037 -0.004 0.000 0.886 98 A CB 0.491 19.488 19.000 -0.005 0.000 1.411 98 A HN 0.445 nan 8.150 nan 0.000 0.403 99 Q N 0.486 120.292 119.800 0.009 0.000 2.631 99 Q HA 0.706 5.045 4.340 -0.000 0.000 0.210 99 Q C 0.062 176.076 176.000 0.024 0.000 1.094 99 Q CA 0.084 55.896 55.803 0.015 0.000 1.055 99 Q CB 1.085 29.832 28.738 0.015 0.000 1.261 99 Q HN 0.921 nan 8.270 nan 0.000 0.615 100 I N 0.261 120.847 120.570 0.027 0.000 2.686 100 I HA 0.236 4.406 4.170 -0.000 0.000 0.280 100 I C -1.854 174.284 176.117 0.035 0.000 1.322 100 I CA -0.564 60.758 61.300 0.037 0.000 1.107 100 I CB 0.979 39.004 38.000 0.042 0.000 1.366 100 I HN 0.572 nan 8.210 nan 0.000 0.443 101 N N 7.060 125.784 118.700 0.041 0.000 2.458 101 N HA 0.619 5.359 4.740 -0.000 0.000 0.271 101 N C -0.641 174.888 175.510 0.032 0.000 1.210 101 N CA -0.311 52.758 53.050 0.031 0.000 0.978 101 N CB 1.371 39.877 38.487 0.031 0.000 1.206 101 N HN 0.548 nan 8.380 nan 0.000 0.536 102 I N -1.880 118.694 120.570 0.007 0.000 2.714 102 I HA 0.460 4.630 4.170 -0.000 0.000 0.276 102 I C -0.004 176.079 176.117 -0.056 0.000 1.196 102 I CA -1.489 59.809 61.300 -0.004 0.000 1.068 102 I CB 0.596 38.596 38.000 -0.000 0.000 1.291 102 I HN 0.365 nan 8.210 nan 0.000 0.530 103 A N 3.002 125.743 122.820 -0.131 0.000 2.477 103 A HA 0.404 4.724 4.320 -0.000 0.000 0.246 103 A C 0.312 177.777 177.584 -0.197 0.000 1.078 103 A CA -0.020 51.849 52.037 -0.280 0.000 0.770 103 A CB 0.287 18.823 19.000 -0.773 0.000 1.011 103 A HN 0.745 nan 8.150 nan 0.000 0.494 104 E N 1.336 121.449 120.200 -0.145 0.000 2.277 104 E HA 0.455 4.805 4.350 -0.000 0.000 0.274 104 E C -1.133 175.423 176.600 -0.073 0.000 1.022 104 E CA -0.557 55.794 56.400 -0.081 0.000 0.853 104 E CB 1.119 30.787 29.700 -0.055 0.000 1.086 104 E HN 0.366 nan 8.360 nan 0.000 0.397 105 V N 6.351 126.245 119.914 -0.033 0.000 2.284 105 V HA 0.121 4.241 4.120 -0.000 0.000 0.260 105 V C 0.171 176.258 176.094 -0.011 0.000 1.084 105 V CA -0.668 61.625 62.300 -0.012 0.000 0.894 105 V CB 0.115 31.944 31.823 0.011 0.000 1.119 105 V HN 0.572 nan 8.190 nan 0.000 0.484 106 R N 5.136 125.627 120.500 -0.015 0.000 2.483 106 R HA 0.028 4.368 4.340 -0.000 0.000 0.329 106 R C -0.126 176.170 176.300 -0.005 0.000 0.961 106 R CA 0.107 56.200 56.100 -0.012 0.000 1.041 106 R CB -0.781 29.512 30.300 -0.013 0.000 0.930 106 R HN 0.741 nan 8.270 nan 0.000 0.413 107 K N 3.372 123.769 120.400 -0.005 0.000 6.012 107 K HA -0.115 4.205 4.320 -0.000 0.000 0.567 107 K C -1.956 174.644 176.600 0.000 0.000 1.451 107 K CA 0.461 56.747 56.287 -0.003 0.000 1.465 107 K CB -0.355 32.143 32.500 -0.003 0.000 1.828 107 K HN 0.519 nan 8.250 nan 0.000 0.335 108 P HA -0.130 nan 4.420 nan 0.000 0.222 108 P C 0.441 177.743 177.300 0.003 0.000 1.153 108 P CA 1.154 64.255 63.100 0.002 0.000 0.798 108 P CB 0.277 31.977 31.700 0.000 0.000 0.796 109 E N -0.419 119.782 120.200 0.003 0.000 2.463 109 E HA -0.039 4.311 4.350 -0.000 0.000 0.201 109 E C 1.626 178.233 176.600 0.011 0.000 1.045 109 E CA 0.505 56.908 56.400 0.005 0.000 0.872 109 E CB -0.539 29.163 29.700 0.003 0.000 0.797 109 E HN 0.194 nan 8.360 nan 0.000 0.538 110 L N 0.293 121.522 121.223 0.010 0.000 2.567 110 L HA 0.131 4.471 4.340 -0.000 0.000 0.225 110 L C 0.239 177.118 176.870 0.015 0.000 1.119 110 L CA 0.487 55.336 54.840 0.014 0.000 0.871 110 L CB -0.371 41.693 42.059 0.008 0.000 1.036 110 L HN 0.072 nan 8.230 nan 0.000 0.459 111 D N -0.123 120.283 120.400 0.010 0.000 2.317 111 D HA 0.377 5.017 4.640 -0.000 0.000 0.234 111 D C 1.176 177.470 176.300 -0.010 0.000 1.112 111 D CA 0.199 54.201 54.000 0.004 0.000 0.840 111 D CB 1.846 42.651 40.800 0.007 0.000 1.078 111 D HN 0.081 nan 8.370 nan 0.000 0.486 112 A N 4.612 127.419 122.820 -0.022 0.000 1.903 112 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 112 A C 1.981 179.515 177.584 -0.083 0.000 1.191 112 A CA 1.884 53.888 52.037 -0.056 0.000 0.638 112 A CB -0.491 18.449 19.000 -0.100 0.000 0.823 112 A HN 0.567 nan 8.150 nan 0.000 0.451 113 K N -0.037 120.312 120.400 -0.085 0.000 2.009 113 K HA -0.053 4.267 4.320 -0.000 0.000 0.210 113 K C 1.811 178.381 176.600 -0.051 0.000 1.049 113 K CA 1.788 58.025 56.287 -0.083 0.000 0.929 113 K CB -0.695 31.765 32.500 -0.067 0.000 0.714 113 K HN 0.475 nan 8.250 nan 0.000 0.440 114 L N -0.147 121.058 121.223 -0.030 0.000 2.046 114 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 114 L C 2.299 179.160 176.870 -0.016 0.000 1.077 114 L CA 1.010 55.840 54.840 -0.017 0.000 0.747 114 L CB -0.530 41.525 42.059 -0.007 0.000 0.896 114 L HN 0.003 nan 8.230 nan 0.000 0.432 115 V N 0.213 120.118 119.914 -0.015 0.000 2.287 115 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 115 V C 2.763 178.852 176.094 -0.009 0.000 1.053 115 V CA 2.014 64.310 62.300 -0.007 0.000 1.027 115 V CB -0.969 30.855 31.823 0.002 0.000 0.646 115 V HN 0.508 nan 8.190 nan 0.000 0.447 116 A N -0.148 122.655 122.820 -0.028 0.000 1.858 116 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 116 A C 2.012 179.585 177.584 -0.019 0.000 1.190 116 A CA 2.008 54.026 52.037 -0.032 0.000 0.617 116 A CB -0.768 18.183 19.000 -0.080 0.000 0.827 116 A HN 0.521 nan 8.150 nan 0.000 0.443 117 D N -0.337 120.048 120.400 -0.025 0.000 2.149 117 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 117 D C 2.318 178.614 176.300 -0.007 0.000 0.990 117 D CA 1.598 55.588 54.000 -0.016 0.000 0.839 117 D CB -0.357 40.431 40.800 -0.020 0.000 0.948 117 D HN 0.470 nan 8.370 nan 0.000 0.460 118 S N 0.277 115.974 115.700 -0.006 0.000 2.354 118 S HA -0.171 4.299 4.470 -0.000 0.000 0.219 118 S C 2.147 176.752 174.600 0.008 0.000 1.035 118 S CA 0.839 59.039 58.200 -0.001 0.000 1.037 118 S CB -0.602 62.597 63.200 -0.002 0.000 0.956 118 S HN 0.271 nan 8.310 nan 0.000 0.428 119 I N 0.913 121.491 120.570 0.013 0.000 2.502 119 I HA -0.185 3.985 4.170 -0.000 0.000 0.258 119 I C 2.226 178.366 176.117 0.037 0.000 1.172 119 I CA 1.549 62.867 61.300 0.030 0.000 1.430 119 I CB -0.251 37.773 38.000 0.040 0.000 1.086 119 I HN 0.439 nan 8.210 nan 0.000 0.440 120 T N -0.849 113.720 114.554 0.024 0.000 2.814 120 T HA -0.071 4.278 4.350 -0.000 0.000 0.254 120 T C 1.840 176.553 174.700 0.020 0.000 1.037 120 T CA 1.433 63.547 62.100 0.024 0.000 1.143 120 T CB 0.035 68.913 68.868 0.016 0.000 0.866 120 T HN 0.284 nan 8.240 nan 0.000 0.431 121 S N 1.750 117.456 115.700 0.011 0.000 2.537 121 S HA -0.058 4.412 4.470 -0.000 0.000 0.240 121 S C 2.029 176.637 174.600 0.013 0.000 0.981 121 S CA 0.605 58.809 58.200 0.006 0.000 0.948 121 S CB -0.224 62.975 63.200 -0.002 0.000 0.759 121 S HN 0.476 nan 8.310 nan 0.000 0.531 122 Q N 1.006 120.819 119.800 0.023 0.000 2.036 122 Q HA 0.113 4.453 4.340 -0.000 0.000 0.195 122 Q C 2.272 178.299 176.000 0.045 0.000 0.971 122 Q CA 0.754 56.575 55.803 0.031 0.000 0.826 122 Q CB -0.588 28.172 28.738 0.036 0.000 0.896 122 Q HN 0.474 nan 8.270 nan 0.000 0.449 123 L N 1.267 122.524 121.223 0.057 0.000 2.043 123 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 123 L C 2.447 179.339 176.870 0.037 0.000 1.075 123 L CA 1.323 56.203 54.840 0.067 0.000 0.752 123 L CB -0.674 41.420 42.059 0.060 0.000 0.891 123 L HN 0.268 nan 8.230 nan 0.000 0.432 124 E N 0.121 120.332 120.200 0.019 0.000 2.085 124 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 124 E C 2.308 178.917 176.600 0.016 0.000 0.994 124 E CA 1.124 57.528 56.400 0.007 0.000 0.801 124 E CB -0.146 29.556 29.700 0.002 0.000 0.743 124 E HN 0.437 nan 8.360 nan 0.000 0.453 125 R N 0.133 120.645 120.500 0.021 0.000 2.235 125 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 125 R C 0.571 176.892 176.300 0.035 0.000 1.059 125 R CA 0.477 56.591 56.100 0.023 0.000 0.997 125 R CB 0.075 30.386 30.300 0.018 0.000 0.884 125 R HN -0.037 nan 8.270 nan 0.000 0.462 126 R N -0.622 119.908 120.500 0.050 0.000 3.544 126 R HA -0.101 4.238 4.340 -0.000 0.000 0.333 126 R C -0.944 175.399 176.300 0.070 0.000 1.125 126 R CA 0.667 56.810 56.100 0.071 0.000 0.840 126 R CB -2.182 28.157 30.300 0.065 0.000 1.503 126 R HN 0.126 nan 8.270 nan 0.000 0.478 127 V N -1.135 118.819 119.914 0.066 0.000 2.617 127 V HA 0.654 4.774 4.120 -0.000 0.000 0.298 127 V C 1.033 177.171 176.094 0.074 0.000 1.048 127 V CA -0.680 61.652 62.300 0.053 0.000 0.964 127 V CB 1.557 33.399 31.823 0.032 0.000 1.004 127 V HN 0.322 nan 8.190 nan 0.000 0.466 128 M N 5.323 124.946 119.600 0.038 0.000 2.409 128 M HA 0.125 4.605 4.480 -0.000 0.000 0.376 128 M C 0.559 176.850 176.300 -0.016 0.000 1.631 128 M CA 0.484 55.787 55.300 0.005 0.000 0.987 128 M CB -0.197 32.357 32.600 -0.077 0.000 2.090 128 M HN 0.842 nan 8.290 nan 0.000 0.474 129 F N 3.588 123.570 119.950 0.053 0.000 2.154 129 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 129 F C 1.647 177.476 175.800 0.048 0.000 1.087 129 F CA 1.430 59.463 58.000 0.056 0.000 1.274 129 F CB -0.528 38.520 39.000 0.079 0.000 1.009 129 F HN 0.575 nan 8.300 nan 0.000 0.485 130 R N 0.774 120.645 120.500 -1.048 0.000 2.097 130 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 130 R C 2.457 178.599 176.300 -0.262 0.000 1.135 130 R CA 2.370 58.086 56.100 -0.640 0.000 0.934 130 R CB -0.498 29.420 30.300 -0.637 0.000 0.846 130 R HN 0.349 nan 8.270 nan 0.000 0.431 131 R N -0.083 120.288 120.500 -0.215 0.000 2.094 131 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 131 R C 2.380 178.615 176.300 -0.108 0.000 1.137 131 R CA 1.570 57.589 56.100 -0.135 0.000 0.943 131 R CB -0.691 29.553 30.300 -0.093 0.000 0.850 131 R HN 0.272 nan 8.270 nan 0.000 0.433 132 A N 1.646 124.430 122.820 -0.060 0.000 1.892 132 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 132 A C 2.320 179.878 177.584 -0.043 0.000 1.188 132 A CA 1.930 53.953 52.037 -0.024 0.000 0.631 132 A CB -0.583 18.436 19.000 0.032 0.000 0.822 132 A HN 0.230 nan 8.150 nan 0.000 0.447 133 M N -0.910 118.669 119.600 -0.036 0.000 2.080 133 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 133 M C 2.309 178.461 176.300 -0.248 0.000 1.068 133 M CA 2.230 57.488 55.300 -0.070 0.000 1.109 133 M CB -0.512 32.090 32.600 0.003 0.000 1.342 133 M HN 0.484 nan 8.290 nan 0.000 0.405 134 K N 0.514 120.692 120.400 -0.369 0.000 1.987 134 K HA -0.196 4.124 4.320 -0.000 0.000 0.216 134 K C 2.192 178.633 176.600 -0.265 0.000 1.051 134 K CA 1.571 57.566 56.287 -0.487 0.000 0.942 134 K CB -0.065 32.219 32.500 -0.361 0.000 0.722 134 K HN 0.154 nan 8.250 nan 0.000 0.444 135 R N 0.117 120.519 120.500 -0.163 0.000 2.139 135 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 135 R C 2.236 178.489 176.300 -0.079 0.000 1.145 135 R CA 1.446 57.487 56.100 -0.098 0.000 0.976 135 R CB -0.854 29.406 30.300 -0.067 0.000 0.866 135 R HN 0.399 nan 8.270 nan 0.000 0.449 136 A N 0.571 123.343 122.820 -0.080 0.000 1.854 136 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 136 A C 2.530 180.090 177.584 -0.039 0.000 1.192 136 A CA 1.323 53.334 52.037 -0.043 0.000 0.611 136 A CB -0.599 18.389 19.000 -0.020 0.000 0.832 136 A HN 0.084 nan 8.150 nan 0.000 0.442 137 V N 0.185 120.054 119.914 -0.075 0.000 2.295 137 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 137 V C 2.659 178.732 176.094 -0.035 0.000 1.049 137 V CA 2.302 64.576 62.300 -0.043 0.000 1.024 137 V CB -1.008 30.763 31.823 -0.086 0.000 0.648 137 V HN 0.615 nan 8.190 nan 0.000 0.447 138 Q N 0.656 120.412 119.800 -0.073 0.000 1.927 138 Q HA -0.269 4.071 4.340 -0.000 0.000 0.210 138 Q C 1.912 177.899 176.000 -0.021 0.000 1.001 138 Q CA 2.214 57.990 55.803 -0.045 0.000 0.862 138 Q CB -0.464 28.237 28.738 -0.063 0.000 0.934 138 Q HN 0.927 nan 8.270 nan 0.000 0.420 139 N N -0.598 118.087 118.700 -0.025 0.000 2.567 139 N HA 0.026 4.766 4.740 -0.000 0.000 0.195 139 N C 1.056 176.564 175.510 -0.004 0.000 1.242 139 N CA 0.456 53.498 53.050 -0.013 0.000 0.884 139 N CB 0.240 38.718 38.487 -0.016 0.000 1.007 139 N HN 0.150 nan 8.380 nan 0.000 0.450 140 A N 0.594 123.414 122.820 0.001 0.000 1.942 140 A HA 0.151 4.471 4.320 -0.000 0.000 0.209 140 A C 2.236 179.834 177.584 0.024 0.000 1.214 140 A CA 0.259 52.305 52.037 0.016 0.000 0.686 140 A CB -0.056 18.961 19.000 0.029 0.000 0.871 140 A HN 0.261 nan 8.150 nan 0.000 0.460 141 M N -0.502 119.114 119.600 0.025 0.000 2.374 141 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 141 M C 1.981 178.293 176.300 0.019 0.000 1.067 141 M CA 1.085 56.404 55.300 0.031 0.000 1.103 141 M CB -1.088 31.532 32.600 0.034 0.000 1.402 141 M HN 0.369 nan 8.290 nan 0.000 0.444 142 R N 1.599 122.106 120.500 0.010 0.000 2.133 142 R HA -0.109 4.231 4.340 -0.000 0.000 0.247 142 R C 0.561 176.865 176.300 0.006 0.000 1.151 142 R CA 1.173 57.276 56.100 0.005 0.000 0.971 142 R CB -0.311 29.989 30.300 -0.000 0.000 0.866 142 R HN 0.315 nan 8.270 nan 0.000 0.447 143 L N -1.778 119.449 121.223 0.007 0.000 2.732 143 L HA 0.550 4.890 4.340 -0.000 0.000 0.246 143 L C 0.623 177.495 176.870 0.004 0.000 1.407 143 L CA 0.229 55.072 54.840 0.004 0.000 0.861 143 L CB -0.408 41.652 42.059 0.001 0.000 1.161 143 L HN 0.405 nan 8.230 nan 0.000 0.510 144 G N 0.951 109.755 108.800 0.007 0.000 2.513 144 G HA2 0.196 4.156 3.960 -0.000 0.000 0.227 144 G HA3 0.196 4.156 3.960 -0.000 0.000 0.227 144 G C 0.100 175.009 174.900 0.016 0.000 1.176 144 G CA 0.112 45.214 45.100 0.004 0.000 0.967 144 G HN 1.827 nan 8.290 nan 0.000 0.587 145 A N -1.555 121.270 122.820 0.007 0.000 1.888 145 A HA 0.092 4.412 4.320 -0.000 0.000 0.243 145 A C 1.298 178.930 177.584 0.079 0.000 1.351 145 A CA 1.709 53.768 52.037 0.037 0.000 0.702 145 A CB -1.131 17.903 19.000 0.056 0.000 1.185 145 A HN 1.629 nan 8.150 nan 0.000 0.265 146 K N 0.236 120.688 120.400 0.086 0.000 2.360 146 K HA 0.075 4.395 4.320 -0.000 0.000 0.201 146 K C 1.159 177.947 176.600 0.312 0.000 1.046 146 K CA 1.435 57.850 56.287 0.212 0.000 0.945 146 K CB -0.237 32.434 32.500 0.285 0.000 0.750 146 K HN 1.784 nan 8.250 nan 0.000 0.464 147 G N -0.063 108.924 108.800 0.312 0.000 2.523 147 G HA2 0.570 4.530 3.960 -0.000 0.000 0.291 147 G HA3 0.570 4.530 3.960 -0.000 0.000 0.291 147 G C -1.752 173.288 174.900 0.233 0.000 1.450 147 G CA -0.574 44.672 45.100 0.244 0.000 0.790 147 G HN 0.064 nan 8.290 nan 0.000 0.496 148 I N -0.422 120.261 120.570 0.188 0.000 2.721 148 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 148 I C -2.213 174.023 176.117 0.197 0.000 1.674 148 I CA -0.981 60.448 61.300 0.216 0.000 0.993 148 I CB 2.208 40.310 38.000 0.170 0.000 1.448 148 I HN 0.900 nan 8.210 nan 0.000 0.500 149 K N 6.235 126.808 120.400 0.288 0.000 2.525 149 K HA 0.755 5.075 4.320 -0.000 0.000 0.254 149 K C -1.619 175.232 176.600 0.419 0.000 0.934 149 K CA -0.769 55.676 56.287 0.263 0.000 0.802 149 K CB 2.296 34.871 32.500 0.124 0.000 1.295 149 K HN 0.451 nan 8.250 nan 0.000 0.433 150 V N -1.518 118.593 119.914 0.328 0.000 2.919 150 V HA 0.685 4.805 4.120 -0.000 0.000 0.316 150 V C -0.755 175.576 176.094 0.396 0.000 1.077 150 V CA -0.526 61.986 62.300 0.352 0.000 0.977 150 V CB 1.597 33.548 31.823 0.214 0.000 1.039 150 V HN 1.062 nan 8.190 nan 0.000 0.441 151 E N 2.317 122.763 120.200 0.411 0.000 2.759 151 E HA 0.438 4.788 4.350 -0.000 0.000 0.318 151 E C -1.152 175.622 176.600 0.291 0.000 1.093 151 E CA -0.562 56.084 56.400 0.410 0.000 0.762 151 E CB 1.848 31.834 29.700 0.477 0.000 1.543 151 E HN 1.177 nan 8.360 nan 0.000 0.381 152 V N 1.568 121.626 119.914 0.240 0.000 2.567 152 V HA 0.889 5.009 4.120 -0.000 0.000 0.289 152 V C -0.278 175.865 176.094 0.081 0.000 1.049 152 V CA 0.189 62.575 62.300 0.144 0.000 0.969 152 V CB 1.341 33.243 31.823 0.131 0.000 0.995 152 V HN 0.558 nan 8.190 nan 0.000 0.471 153 S N 1.982 117.701 115.700 0.031 0.000 2.579 153 S HA 0.924 5.394 4.470 -0.000 0.000 0.272 153 S C -0.104 174.478 174.600 -0.031 0.000 1.141 153 S CA -0.243 57.953 58.200 -0.007 0.000 0.843 153 S CB 1.220 64.435 63.200 0.026 0.000 1.122 153 S HN 2.831 nan 8.310 nan 0.000 0.468 154 G N 1.567 110.340 108.800 -0.045 0.000 3.421 154 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 154 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 154 G C -0.041 174.851 174.900 -0.014 0.000 1.056 154 G CA -0.444 44.640 45.100 -0.027 0.000 0.891 154 G HN 1.166 nan 8.290 nan 0.000 0.514 155 R N -0.893 119.612 120.500 0.009 0.000 3.484 155 R HA -0.219 4.121 4.340 -0.000 0.000 0.260 155 R C 0.762 177.116 176.300 0.090 0.000 1.053 155 R CA 1.186 57.331 56.100 0.075 0.000 0.703 155 R CB -1.377 29.053 30.300 0.217 0.000 1.089 155 R HN 0.674 nan 8.270 nan 0.000 0.459 156 L N 0.357 121.523 121.223 -0.095 0.000 2.513 156 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 156 L C 1.865 178.666 176.870 -0.114 0.000 1.187 156 L CA 1.577 56.248 54.840 -0.281 0.000 0.895 156 L CB 0.474 42.016 42.059 -0.862 0.000 1.147 156 L HN 0.415 nan 8.230 nan 0.000 0.483 157 G N 1.920 110.780 108.800 0.100 0.000 2.186 157 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.266 157 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.266 157 G C 0.764 175.665 174.900 0.002 0.000 0.982 157 G CA 0.488 45.707 45.100 0.199 0.000 0.670 157 G HN 1.720 nan 8.290 nan 0.000 0.533 158 G N -1.545 107.178 108.800 -0.128 0.000 2.738 158 G HA2 0.447 4.407 3.960 -0.000 0.000 0.262 158 G HA3 0.447 4.407 3.960 -0.000 0.000 0.262 158 G C 0.178 174.893 174.900 -0.309 0.000 1.032 158 G CA 0.879 45.586 45.100 -0.655 0.000 1.278 158 G HN 2.252 nan 8.290 nan 0.000 0.537 159 A N 1.160 123.880 122.820 -0.166 0.000 2.430 159 A HA 0.908 5.227 4.320 -0.000 0.000 0.300 159 A C 0.919 178.461 177.584 -0.070 0.000 1.124 159 A CA 0.059 52.038 52.037 -0.097 0.000 0.766 159 A CB 1.023 19.994 19.000 -0.048 0.000 1.328 159 A HN 0.434 nan 8.150 nan 0.000 0.424 160 E N -0.224 119.946 120.200 -0.049 0.000 2.158 160 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 160 E C 0.609 177.199 176.600 -0.018 0.000 0.982 160 E CA 0.899 57.281 56.400 -0.030 0.000 0.823 160 E CB -0.119 29.566 29.700 -0.025 0.000 0.766 160 E HN 0.676 nan 8.360 nan 0.000 0.468 161 I N -1.562 118.997 120.570 -0.019 0.000 2.566 161 I HA 0.478 4.648 4.170 -0.000 0.000 0.303 161 I C -0.438 175.669 176.117 -0.017 0.000 0.983 161 I CA -0.866 60.425 61.300 -0.015 0.000 1.235 161 I CB 1.520 39.512 38.000 -0.013 0.000 1.386 161 I HN -0.276 nan 8.210 nan 0.000 0.494 162 A N 6.323 129.133 122.820 -0.016 0.000 2.290 162 A HA 0.676 4.996 4.320 -0.000 0.000 0.310 162 A C -0.018 177.549 177.584 -0.028 0.000 1.202 162 A CA -0.689 51.335 52.037 -0.021 0.000 0.837 162 A CB 0.648 19.639 19.000 -0.015 0.000 1.139 162 A HN 0.921 nan 8.150 nan 0.000 0.509 163 R N 0.082 120.557 120.500 -0.042 0.000 2.981 163 R HA 0.701 5.041 4.340 -0.000 0.000 0.228 163 R C 0.504 176.781 176.300 -0.037 0.000 1.421 163 R CA 0.134 56.211 56.100 -0.037 0.000 1.073 163 R CB 1.135 31.418 30.300 -0.028 0.000 1.568 163 R HN 0.769 nan 8.270 nan 0.000 0.514 164 T N -3.045 111.502 114.554 -0.012 0.000 3.028 164 T HA 0.106 4.456 4.350 -0.000 0.000 0.262 164 T C -0.367 174.410 174.700 0.129 0.000 0.916 164 T CA -0.475 61.636 62.100 0.018 0.000 0.873 164 T CB 0.243 69.091 68.868 -0.034 0.000 1.232 164 T HN 0.447 nan 8.240 nan 0.000 0.529 165 E N 2.359 122.683 120.200 0.206 0.000 0.706 165 E HA -0.120 4.230 4.350 -0.000 0.000 0.354 165 E C -0.206 176.754 176.600 0.599 0.000 0.731 165 E CA 0.848 57.529 56.400 0.468 0.000 1.332 165 E CB -0.773 29.225 29.700 0.498 0.000 0.404 165 E HN 0.825 nan 8.360 nan 0.000 0.359 166 W N 2.641 124.027 121.300 0.145 0.000 2.767 166 W HA 0.705 5.365 4.660 -0.000 0.000 0.375 166 W C -0.603 176.043 176.519 0.212 0.000 1.461 166 W CA -1.329 56.113 57.345 0.162 0.000 1.415 166 W CB 0.999 30.504 29.460 0.075 0.000 1.581 166 W HN 0.355 nan 8.180 nan 0.000 0.672 167 Y N 2.166 122.249 120.300 -0.362 0.000 2.472 167 Y HA 0.235 4.785 4.550 -0.000 0.000 0.324 167 Y C -0.212 175.472 175.900 -0.361 0.000 1.160 167 Y CA -1.029 56.760 58.100 -0.517 0.000 1.381 167 Y CB 0.204 38.542 38.460 -0.203 0.000 1.125 167 Y HN 0.476 nan 8.280 nan 0.000 0.541 168 R N 3.348 123.597 120.500 -0.418 0.000 2.490 168 R HA 0.319 4.659 4.340 -0.000 0.000 0.280 168 R C -0.875 175.382 176.300 -0.071 0.000 1.077 168 R CA 0.197 56.204 56.100 -0.155 0.000 1.065 168 R CB 1.447 31.647 30.300 -0.166 0.000 1.003 168 R HN 0.820 nan 8.270 nan 0.000 0.470 169 E N 2.456 122.673 120.200 0.029 0.000 2.307 169 E HA 0.399 4.749 4.350 -0.000 0.000 0.280 169 E C -0.535 176.097 176.600 0.053 0.000 0.900 169 E CA 0.069 56.498 56.400 0.048 0.000 0.790 169 E CB 0.956 30.725 29.700 0.115 0.000 1.261 169 E HN 0.875 nan 8.360 nan 0.000 0.405 170 G N 4.195 113.016 108.800 0.034 0.000 2.709 170 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.228 170 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.228 170 G C -0.737 174.180 174.900 0.029 0.000 1.215 170 G CA -0.128 45.003 45.100 0.051 0.000 1.003 170 G HN 0.651 nan 8.290 nan 0.000 0.584 171 R N -0.519 120.010 120.500 0.049 0.000 2.518 171 R HA 0.583 4.923 4.340 -0.000 0.000 0.296 171 R C -1.682 174.510 176.300 -0.179 0.000 1.080 171 R CA -0.489 55.580 56.100 -0.052 0.000 0.922 171 R CB 1.769 32.050 30.300 -0.031 0.000 1.184 171 R HN 0.783 nan 8.270 nan 0.000 0.445 172 V N 6.034 125.814 119.914 -0.223 0.000 2.398 172 V HA 0.406 4.526 4.120 -0.000 0.000 0.282 172 V C -2.240 173.684 176.094 -0.283 0.000 1.014 172 V CA -1.240 60.911 62.300 -0.249 0.000 0.838 172 V CB 1.540 33.317 31.823 -0.077 0.000 1.018 172 V HN 0.741 nan 8.190 nan 0.000 0.432 173 P HA 0.318 nan 4.420 nan 0.000 0.213 173 P C 0.549 177.805 177.300 -0.074 0.000 1.840 173 P CA -0.435 62.531 63.100 -0.224 0.000 1.192 173 P CB 1.413 32.938 31.700 -0.292 0.000 1.717 174 L N 1.951 123.165 121.223 -0.016 0.000 2.187 174 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 174 L C 1.404 178.269 176.870 -0.009 0.000 1.100 174 L CA 2.140 56.987 54.840 0.013 0.000 0.765 174 L CB -0.976 41.069 42.059 -0.023 0.000 0.904 174 L HN 0.266 nan 8.230 nan 0.000 0.437 175 H N -1.114 117.930 119.070 -0.043 0.000 2.546 175 H HA 0.119 4.675 4.556 -0.000 0.000 0.277 175 H C 0.173 175.494 175.328 -0.013 0.000 1.004 175 H CA 0.779 56.810 56.048 -0.028 0.000 1.231 175 H CB -0.356 29.383 29.762 -0.038 0.000 1.382 175 H HN 0.310 nan 8.280 nan 0.000 0.580 176 T N 1.521 116.124 114.554 0.082 0.000 2.817 176 T HA 0.066 4.415 4.350 -0.000 0.000 0.293 176 T C 1.027 175.766 174.700 0.064 0.000 0.964 176 T CA -0.500 61.639 62.100 0.066 0.000 1.085 176 T CB 1.406 70.310 68.868 0.060 0.000 0.921 176 T HN 0.032 nan 8.240 nan 0.000 0.502 177 L N 2.892 124.147 121.223 0.054 0.000 2.168 177 L HA 0.098 4.438 4.340 -0.000 0.000 0.203 177 L C 2.675 179.580 176.870 0.058 0.000 1.078 177 L CA 1.473 56.339 54.840 0.043 0.000 0.780 177 L CB -1.048 41.026 42.059 0.026 0.000 0.939 177 L HN 0.698 nan 8.230 nan 0.000 0.451 178 R N 0.797 121.337 120.500 0.067 0.000 2.237 178 R HA 0.075 4.415 4.340 -0.000 0.000 0.219 178 R C 0.870 177.233 176.300 0.105 0.000 1.080 178 R CA 0.627 56.769 56.100 0.071 0.000 0.995 178 R CB -0.446 29.892 30.300 0.063 0.000 0.875 178 R HN 0.161 nan 8.270 nan 0.000 0.462 179 A N 2.408 125.325 122.820 0.161 0.000 2.520 179 A HA -0.008 4.312 4.320 -0.000 0.000 0.245 179 A C -0.488 177.230 177.584 0.224 0.000 1.072 179 A CA -0.190 52.027 52.037 0.299 0.000 0.761 179 A CB 0.222 19.474 19.000 0.420 0.000 1.004 179 A HN 0.357 nan 8.150 nan 0.000 0.499 180 D N 2.011 122.488 120.400 0.128 0.000 2.371 180 D HA 0.314 4.954 4.640 -0.000 0.000 0.256 180 D C -0.561 175.824 176.300 0.143 0.000 1.193 180 D CA 0.355 54.386 54.000 0.051 0.000 0.881 180 D CB 0.258 41.017 40.800 -0.070 0.000 1.143 180 D HN 0.271 nan 8.370 nan 0.000 0.473 181 I N 3.474 124.136 120.570 0.153 0.000 2.534 181 I HA 0.127 4.297 4.170 -0.000 0.000 0.286 181 I C -0.623 175.577 176.117 0.138 0.000 1.094 181 I CA -0.671 60.756 61.300 0.212 0.000 1.055 181 I CB 1.797 39.954 38.000 0.261 0.000 1.225 181 I HN 0.292 nan 8.210 nan 0.000 0.435 182 D N 5.861 126.334 120.400 0.122 0.000 2.280 182 D HA 0.427 5.067 4.640 -0.000 0.000 0.236 182 D C -1.214 175.116 176.300 0.050 0.000 1.082 182 D CA 0.074 54.115 54.000 0.068 0.000 0.834 182 D CB 1.062 41.884 40.800 0.037 0.000 1.100 182 D HN 0.389 nan 8.370 nan 0.000 0.486 183 Y N 2.985 123.187 120.300 -0.163 0.000 2.477 183 Y HA 0.590 5.140 4.550 -0.000 0.000 0.347 183 Y C -1.291 174.449 175.900 -0.266 0.000 0.981 183 Y CA -0.680 57.200 58.100 -0.367 0.000 1.033 183 Y CB 1.385 39.479 38.460 -0.611 0.000 1.245 183 Y HN 0.463 nan 8.280 nan 0.000 0.455 184 N N 0.904 118.928 118.700 -1.127 0.000 3.039 184 N HA 0.633 5.373 4.740 -0.000 0.000 0.257 184 N C -1.805 173.189 175.510 -0.861 0.000 1.497 184 N CA -0.770 51.758 53.050 -0.871 0.000 0.861 184 N CB 2.443 40.703 38.487 -0.377 0.000 1.479 184 N HN 0.639 nan 8.380 nan 0.000 0.547 185 T N -0.292 113.989 114.554 -0.455 0.000 2.924 185 T HA 0.705 5.055 4.350 -0.000 0.000 0.291 185 T C -1.175 173.440 174.700 -0.140 0.000 1.045 185 T CA -0.553 61.389 62.100 -0.263 0.000 1.015 185 T CB 1.510 70.290 68.868 -0.147 0.000 1.103 185 T HN 0.252 nan 8.240 nan 0.000 0.496 186 S N 1.240 116.894 115.700 -0.077 0.000 2.461 186 S HA 0.211 4.681 4.470 -0.000 0.000 0.245 186 S C -0.960 173.641 174.600 0.001 0.000 1.039 186 S CA -0.638 57.544 58.200 -0.031 0.000 1.077 186 S CB 0.410 63.590 63.200 -0.033 0.000 1.171 186 S HN 0.667 nan 8.310 nan 0.000 0.433 187 E N 2.053 122.269 120.200 0.026 0.000 2.398 187 E HA 0.445 4.795 4.350 -0.000 0.000 0.263 187 E C -0.011 176.641 176.600 0.087 0.000 1.046 187 E CA -0.105 56.318 56.400 0.039 0.000 0.908 187 E CB 0.782 30.514 29.700 0.053 0.000 0.963 187 E HN 0.562 nan 8.360 nan 0.000 0.431 188 A N 3.097 125.942 122.820 0.041 0.000 2.293 188 A HA 0.273 4.593 4.320 -0.000 0.000 0.312 188 A C -1.186 176.411 177.584 0.022 0.000 1.309 188 A CA -0.729 51.342 52.037 0.056 0.000 0.839 188 A CB 0.161 19.164 19.000 0.006 0.000 1.155 188 A HN 0.590 nan 8.150 nan 0.000 0.501 189 H N 2.492 121.513 119.070 -0.081 0.000 3.195 189 H HA 0.194 4.750 4.556 -0.000 0.000 0.241 189 H C 1.372 176.609 175.328 -0.151 0.000 1.823 189 H CA 0.830 56.818 56.048 -0.099 0.000 1.466 189 H CB -0.638 29.083 29.762 -0.068 0.000 1.819 189 H HN 0.703 nan 8.280 nan 0.000 0.575 190 T N -1.803 112.640 114.554 -0.185 0.000 2.791 190 T HA -0.066 4.284 4.350 -0.000 0.000 0.323 190 T C 1.592 176.061 174.700 -0.384 0.000 1.082 190 T CA -0.140 61.733 62.100 -0.378 0.000 1.084 190 T CB 0.724 69.113 68.868 -0.799 0.000 0.992 190 T HN 0.568 nan 8.240 nan 0.000 0.547 191 T N -0.731 113.622 114.554 -0.336 0.000 3.541 191 T HA 0.052 4.402 4.350 -0.000 0.000 0.255 191 T C 0.533 175.241 174.700 0.013 0.000 1.158 191 T CA 0.656 62.701 62.100 -0.092 0.000 1.000 191 T CB -1.280 67.621 68.868 0.054 0.000 1.008 191 T HN 1.014 nan 8.240 nan 0.000 0.568 192 Y N -3.410 116.898 120.300 0.013 0.000 3.027 192 Y HA 0.572 5.122 4.550 -0.000 0.000 0.315 192 Y C 0.382 176.277 175.900 -0.009 0.000 0.943 192 Y CA -1.066 57.036 58.100 0.004 0.000 1.173 192 Y CB 0.025 38.487 38.460 0.005 0.000 1.426 192 Y HN 0.331 nan 8.280 nan 0.000 0.574 193 G N 0.154 108.810 108.800 -0.239 0.000 2.578 193 G HA2 0.525 4.485 3.960 -0.000 0.000 0.302 193 G HA3 0.525 4.485 3.960 -0.000 0.000 0.302 193 G C -2.022 172.748 174.900 -0.215 0.000 1.243 193 G CA -0.256 44.772 45.100 -0.119 0.000 0.843 193 G HN 0.201 nan 8.290 nan 0.000 0.486 194 V N 1.268 121.082 119.914 -0.167 0.000 2.516 194 V HA 0.324 4.444 4.120 -0.000 0.000 0.271 194 V C -0.437 175.581 176.094 -0.126 0.000 0.992 194 V CA -0.297 61.880 62.300 -0.205 0.000 0.857 194 V CB 0.997 32.653 31.823 -0.278 0.000 1.047 194 V HN 0.560 nan 8.190 nan 0.000 0.455 195 I N 3.948 124.455 120.570 -0.104 0.000 2.363 195 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 195 I C 1.251 177.350 176.117 -0.030 0.000 1.075 195 I CA 0.197 61.464 61.300 -0.055 0.000 1.333 195 I CB 1.000 38.973 38.000 -0.045 0.000 1.415 195 I HN 0.624 nan 8.210 nan 0.000 0.502 196 G N 6.088 114.879 108.800 -0.015 0.000 2.390 196 G HA2 0.474 4.434 3.960 -0.000 0.000 0.270 196 G HA3 0.474 4.434 3.960 -0.000 0.000 0.270 196 G C -0.398 174.523 174.900 0.035 0.000 1.211 196 G CA -0.225 44.879 45.100 0.006 0.000 0.842 196 G HN 0.390 nan 8.290 nan 0.000 0.519 197 V N 2.552 122.483 119.914 0.028 0.000 2.628 197 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 197 V C -0.122 175.982 176.094 0.016 0.000 1.045 197 V CA -0.878 61.452 62.300 0.050 0.000 0.905 197 V CB 1.883 33.730 31.823 0.040 0.000 0.997 197 V HN 0.739 nan 8.190 nan 0.000 0.436 198 K N 2.751 123.199 120.400 0.080 0.000 2.482 198 K HA 0.747 5.067 4.320 -0.000 0.000 0.251 198 K C -1.524 175.118 176.600 0.070 0.000 0.936 198 K CA -0.698 55.578 56.287 -0.018 0.000 0.791 198 K CB 2.823 35.421 32.500 0.163 0.000 1.213 198 K HN 0.538 nan 8.250 nan 0.000 0.428 199 V N 1.916 121.732 119.914 -0.164 0.000 2.656 199 V HA 0.600 4.720 4.120 -0.000 0.000 0.307 199 V C -1.505 174.578 176.094 -0.018 0.000 1.051 199 V CA -0.544 61.801 62.300 0.075 0.000 0.893 199 V CB 1.270 33.127 31.823 0.057 0.000 0.999 199 V HN 0.760 nan 8.190 nan 0.000 0.426 200 W N 5.726 127.140 121.300 0.191 0.000 2.551 200 W HA 0.695 5.355 4.660 -0.000 0.000 0.330 200 W C -0.718 175.891 176.519 0.149 0.000 1.063 200 W CA -0.806 56.653 57.345 0.190 0.000 1.222 200 W CB 2.116 31.669 29.460 0.156 0.000 1.349 200 W HN 0.513 nan 8.180 nan 0.000 0.536 201 I N 3.872 124.637 120.570 0.324 0.000 2.497 201 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 201 I C -0.856 175.427 176.117 0.277 0.000 1.060 201 I CA -0.803 60.646 61.300 0.247 0.000 1.071 201 I CB 1.475 39.557 38.000 0.137 0.000 1.216 201 I HN 0.114 nan 8.210 nan 0.000 0.442 202 F N 7.136 127.163 119.950 0.128 0.000 2.424 202 F HA 0.353 4.880 4.527 -0.000 0.000 0.356 202 F C 0.763 176.605 175.800 0.070 0.000 1.110 202 F CA -0.069 57.991 58.000 0.100 0.000 1.161 202 F CB 0.849 39.903 39.000 0.090 0.000 1.115 202 F HN 0.368 nan 8.300 nan 0.000 0.507 203 K N 3.692 123.749 120.400 -0.572 0.000 2.380 203 K HA 0.463 4.783 4.320 -0.000 0.000 0.198 203 K C 0.764 176.980 176.600 -0.640 0.000 1.070 203 K CA 0.288 56.295 56.287 -0.466 0.000 1.040 203 K CB 0.888 33.273 32.500 -0.192 0.000 0.903 203 K HN 0.930 nan 8.250 nan 0.000 0.549 204 G N 0.712 108.836 108.800 -1.127 0.000 2.174 204 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.070 204 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.070 204 G C -0.597 174.173 174.900 -0.218 0.000 1.120 204 G CA -0.543 44.117 45.100 -0.734 0.000 1.194 204 G HN -0.019 nan 8.290 nan 0.000 0.435 205 E N -0.009 120.146 120.200 -0.074 0.000 3.268 205 E HA 0.415 4.765 4.350 -0.000 0.000 0.447 205 E C 1.305 177.928 176.600 0.039 0.000 0.300 205 E CA -0.445 55.975 56.400 0.034 0.000 2.603 205 E CB -0.175 29.539 29.700 0.023 0.000 2.252 205 E HN 0.515 nan 8.360 nan 0.000 0.437 206 I N 0.000 120.587 120.570 0.028 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.318 61.300 0.030 0.000 1.566 206 I CB 0.000 38.014 38.000 0.024 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494