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 2gpr_1_A DATA FIRST_RESID 6 DATA SEQUENCE MWFFNKNLKV LAPCDGTIIT LDEVEDEVFK ERMLGDGFAI NPKSNDFHAP DATA SEQUENCE VSGKLVTAFP TKHAFGIQTK SGVEILLHIG LDTVSLDGNG FESFVTQDQE DATA SEQUENCE VNAGDKLVTV DLKSVAKKVP SIKSPIIFTN NGGKTLEIVK MGEVKQGDVV DATA SEQUENCE AILK 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.250 176.300 -0.083 0.000 1.140 6 M CA 0.000 55.379 55.300 0.131 0.000 0.988 6 M CB 0.000 32.779 32.600 0.298 0.000 1.302 7 W N 2.993 124.139 121.300 -0.256 0.000 2.715 7 W HA 0.714 5.367 4.660 -0.011 0.000 0.331 7 W C -2.115 174.059 176.519 -0.576 0.000 1.031 7 W CA -0.886 56.052 57.345 -0.678 0.000 1.237 7 W CB 0.566 29.829 29.460 -0.328 0.000 1.378 7 W HN 0.562 nan 8.180 nan 0.000 0.454 8 F N 2.353 122.237 119.950 -0.110 0.000 2.646 8 F HA 0.616 5.136 4.527 -0.013 0.000 0.364 8 F C 0.166 175.844 175.800 -0.204 0.000 1.137 8 F CA -2.670 55.174 58.000 -0.261 0.000 1.085 8 F CB -0.311 38.526 39.000 -0.270 0.000 1.331 8 F HN 0.437 nan 8.300 nan 0.000 0.472 9 F N 0.485 120.463 119.950 0.047 0.000 3.034 9 F HA -0.275 4.246 4.527 -0.010 0.000 0.286 9 F C 0.248 176.036 175.800 -0.020 0.000 0.804 9 F CA 0.697 58.714 58.000 0.028 0.000 1.161 9 F CB -1.841 37.195 39.000 0.061 0.000 1.317 9 F HN 0.837 nan 8.300 nan 0.000 0.453 10 N N 0.595 119.303 118.700 0.013 0.000 3.217 10 N HA 0.296 5.029 4.740 -0.011 0.000 0.236 10 N C -1.432 173.984 175.510 -0.157 0.000 1.136 10 N CA -0.540 52.486 53.050 -0.040 0.000 0.997 10 N CB 1.542 40.030 38.487 0.002 0.000 1.658 10 N HN 0.277 nan 8.380 nan 0.000 0.527 11 K N 1.199 121.540 120.400 -0.098 0.000 2.345 11 K HA 0.531 4.845 4.320 -0.011 0.000 0.255 11 K C -0.257 176.301 176.600 -0.070 0.000 0.934 11 K CA -0.852 55.368 56.287 -0.112 0.000 0.801 11 K CB 1.628 34.079 32.500 -0.081 0.000 1.137 11 K HN 0.547 nan 8.250 nan 0.000 0.424 12 N N 3.168 121.825 118.700 -0.073 0.000 2.518 12 N HA 0.403 5.137 4.740 -0.011 0.000 0.284 12 N C -1.240 174.267 175.510 -0.006 0.000 1.230 12 N CA -0.919 52.111 53.050 -0.033 0.000 0.941 12 N CB 1.493 39.964 38.487 -0.027 0.000 1.219 12 N HN 0.627 nan 8.380 nan 0.000 0.560 13 L N -0.358 120.878 121.223 0.022 0.000 2.325 13 L HA 0.468 4.801 4.340 -0.011 0.000 0.281 13 L C -0.542 176.377 176.870 0.082 0.000 1.004 13 L CA -0.543 54.333 54.840 0.060 0.000 0.823 13 L CB 1.006 43.125 42.059 0.099 0.000 1.236 13 L HN 0.497 nan 8.230 nan 0.000 0.415 14 K N 4.177 124.621 120.400 0.074 0.000 2.227 14 K HA 0.497 4.811 4.320 -0.011 0.000 0.280 14 K C -0.951 175.719 176.600 0.116 0.000 1.041 14 K CA -0.535 55.800 56.287 0.080 0.000 0.905 14 K CB 1.774 34.303 32.500 0.048 0.000 1.068 14 K HN 0.506 nan 8.250 nan 0.000 0.470 15 V N 4.872 124.879 119.914 0.155 0.000 2.398 15 V HA 0.464 4.577 4.120 -0.011 0.000 0.286 15 V C -0.536 175.645 176.094 0.145 0.000 1.026 15 V CA -0.758 61.656 62.300 0.190 0.000 0.868 15 V CB 0.661 32.670 31.823 0.310 0.000 0.982 15 V HN 0.604 nan 8.190 nan 0.000 0.443 16 L N 5.028 126.318 121.223 0.112 0.000 2.431 16 L HA 0.810 5.143 4.340 -0.011 0.000 0.260 16 L C 0.787 177.719 176.870 0.103 0.000 1.098 16 L CA -0.605 54.281 54.840 0.076 0.000 0.800 16 L CB 1.131 43.210 42.059 0.034 0.000 1.210 16 L HN 0.809 nan 8.230 nan 0.000 0.465 17 A N 1.248 124.106 122.820 0.063 0.000 2.320 17 A HA 0.457 4.771 4.320 -0.011 0.000 0.287 17 A C -1.793 175.817 177.584 0.043 0.000 1.181 17 A CA -1.297 50.783 52.037 0.072 0.000 0.831 17 A CB 0.170 19.187 19.000 0.028 0.000 1.102 17 A HN 0.560 nan 8.150 nan 0.000 0.513 18 P HA 0.036 nan 4.420 nan 0.000 0.231 18 P C 0.340 177.623 177.300 -0.029 0.000 1.168 18 P CA 0.765 63.917 63.100 0.086 0.000 0.779 18 P CB -0.406 31.389 31.700 0.157 0.000 0.844 19 C N -3.264 115.935 119.300 -0.169 0.000 3.340 19 C HA 0.622 5.075 4.460 -0.011 0.000 0.333 19 C C -0.810 174.079 174.990 -0.168 0.000 1.464 19 C CA -1.042 57.799 59.018 -0.296 0.000 1.337 19 C CB 0.945 28.212 27.740 -0.789 0.000 1.740 19 C HN -0.155 nan 8.230 nan 0.000 0.450 20 D N 0.070 120.376 120.400 -0.156 0.000 2.283 20 D HA 0.723 5.356 4.640 -0.011 0.000 0.248 20 D C 0.624 176.877 176.300 -0.078 0.000 1.072 20 D CA 1.665 55.610 54.000 -0.093 0.000 0.929 20 D CB 1.366 42.123 40.800 -0.072 0.000 1.182 20 D HN 1.405 nan 8.370 nan 0.000 0.433 21 G N -0.157 108.619 108.800 -0.040 0.000 2.332 21 G HA2 0.175 4.129 3.960 -0.011 0.000 0.265 21 G HA3 0.175 4.129 3.960 -0.011 0.000 0.265 21 G C -1.308 173.592 174.900 0.001 0.000 1.329 21 G CA -0.706 44.385 45.100 -0.015 0.000 0.949 21 G HN 0.432 nan 8.290 nan 0.000 0.476 22 T N 1.543 116.109 114.554 0.020 0.000 2.797 22 T HA 0.583 4.926 4.350 -0.011 0.000 0.279 22 T C 0.289 175.018 174.700 0.049 0.000 0.991 22 T CA -0.459 61.655 62.100 0.024 0.000 0.979 22 T CB 1.403 70.286 68.868 0.025 0.000 0.943 22 T HN 0.509 nan 8.240 nan 0.000 0.444 23 I N 5.164 125.755 120.570 0.036 0.000 2.496 23 I HA 0.316 4.479 4.170 -0.011 0.000 0.285 23 I C 0.674 176.828 176.117 0.062 0.000 1.080 23 I CA -0.344 60.995 61.300 0.065 0.000 1.404 23 I CB -0.142 37.828 38.000 -0.051 0.000 1.403 23 I HN 0.659 nan 8.210 nan 0.000 0.539 24 I N 2.916 123.554 120.570 0.114 0.000 3.294 24 I HA 0.662 4.826 4.170 -0.011 0.000 0.311 24 I C 0.160 176.359 176.117 0.136 0.000 1.111 24 I CA -0.720 60.636 61.300 0.094 0.000 0.976 24 I CB 2.134 40.182 38.000 0.080 0.000 1.260 24 I HN 0.518 nan 8.210 nan 0.000 0.474 25 T N -0.509 114.111 114.554 0.110 0.000 2.881 25 T HA 0.437 4.780 4.350 -0.011 0.000 0.278 25 T C 1.020 175.790 174.700 0.117 0.000 0.982 25 T CA -0.795 61.382 62.100 0.129 0.000 0.989 25 T CB 1.612 70.537 68.868 0.095 0.000 1.058 25 T HN 0.642 nan 8.240 nan 0.000 0.529 26 L N 0.271 121.567 121.223 0.121 0.000 2.217 26 L HA -0.010 4.324 4.340 -0.011 0.000 0.211 26 L C 1.833 178.758 176.870 0.091 0.000 1.107 26 L CA 1.096 55.996 54.840 0.100 0.000 0.783 26 L CB -0.602 41.524 42.059 0.112 0.000 0.919 26 L HN 0.711 nan 8.230 nan 0.000 0.442 27 D N -0.255 120.195 120.400 0.083 0.000 2.310 27 D HA -0.158 4.475 4.640 -0.011 0.000 0.212 27 D C 1.368 177.706 176.300 0.063 0.000 0.965 27 D CA 0.698 54.740 54.000 0.069 0.000 0.879 27 D CB -0.104 40.731 40.800 0.059 0.000 0.921 27 D HN 0.332 nan 8.370 nan 0.000 0.510 28 E N 0.080 120.319 120.200 0.066 0.000 2.445 28 E HA 0.105 4.448 4.350 -0.011 0.000 0.189 28 E C -0.447 176.190 176.600 0.061 0.000 1.069 28 E CA -0.075 56.360 56.400 0.059 0.000 0.871 28 E CB 0.664 30.398 29.700 0.057 0.000 0.991 28 E HN 0.061 nan 8.360 nan 0.000 0.481 29 V N 3.082 123.038 119.914 0.070 0.000 2.394 29 V HA 0.037 4.150 4.120 -0.011 0.000 0.282 29 V C 0.455 176.605 176.094 0.093 0.000 1.031 29 V CA -0.737 61.611 62.300 0.078 0.000 0.881 29 V CB 1.424 33.296 31.823 0.082 0.000 0.982 29 V HN 0.193 nan 8.190 nan 0.000 0.451 30 E N 3.780 124.033 120.200 0.088 0.000 2.110 30 E HA 0.193 4.537 4.350 -0.011 0.000 0.300 30 E C -0.617 176.035 176.600 0.087 0.000 1.278 30 E CA -0.102 56.343 56.400 0.076 0.000 1.365 30 E CB 0.375 30.112 29.700 0.061 0.000 1.283 30 E HN 0.716 nan 8.360 nan 0.000 0.490 31 D N 2.094 122.553 120.400 0.097 0.000 2.614 31 D HA -0.086 4.547 4.640 -0.011 0.000 0.203 31 D C 0.828 177.139 176.300 0.018 0.000 1.312 31 D CA -0.223 53.817 54.000 0.067 0.000 0.889 31 D CB 1.092 41.980 40.800 0.146 0.000 1.615 31 D HN 0.238 nan 8.370 nan 0.000 0.567 32 E N 2.534 122.717 120.200 -0.028 0.000 2.113 32 E HA -0.245 4.099 4.350 -0.011 0.000 0.210 32 E C 0.952 177.499 176.600 -0.088 0.000 1.040 32 E CA 1.976 58.349 56.400 -0.045 0.000 0.847 32 E CB -0.159 29.508 29.700 -0.056 0.000 0.755 32 E HN 0.295 nan 8.360 nan 0.000 0.459 33 V N 0.295 120.082 119.914 -0.212 0.000 2.332 33 V HA -0.247 3.866 4.120 -0.011 0.000 0.248 33 V C 2.319 178.250 176.094 -0.272 0.000 1.055 33 V CA 2.235 64.336 62.300 -0.332 0.000 1.038 33 V CB -0.681 30.796 31.823 -0.577 0.000 0.651 33 V HN 0.231 nan 8.190 nan 0.000 0.450 34 F N 0.463 120.381 119.950 -0.053 0.000 2.123 34 F HA 0.007 4.528 4.527 -0.010 0.000 0.289 34 F C 2.411 178.200 175.800 -0.018 0.000 1.099 34 F CA 1.516 59.484 58.000 -0.053 0.000 1.234 34 F CB -1.019 37.931 39.000 -0.084 0.000 1.034 34 F HN 0.040 nan 8.300 nan 0.000 0.479 35 K N 1.278 121.793 120.400 0.192 0.000 2.147 35 K HA -0.207 4.107 4.320 -0.011 0.000 0.205 35 K C 1.286 177.935 176.600 0.081 0.000 1.049 35 K CA 1.863 58.221 56.287 0.118 0.000 0.936 35 K CB -0.378 32.178 32.500 0.092 0.000 0.722 35 K HN 0.332 nan 8.250 nan 0.000 0.446 36 E N 0.243 120.476 120.200 0.057 0.000 2.478 36 E HA 0.076 4.419 4.350 -0.011 0.000 0.194 36 E C -0.240 176.385 176.600 0.042 0.000 1.045 36 E CA -0.106 56.315 56.400 0.036 0.000 0.868 36 E CB 0.164 29.869 29.700 0.008 0.000 0.885 36 E HN 0.224 nan 8.360 nan 0.000 0.505 37 R N -0.886 119.654 120.500 0.066 0.000 3.531 37 R HA -0.252 4.081 4.340 -0.011 0.000 0.280 37 R C 0.807 177.134 176.300 0.046 0.000 1.130 37 R CA 0.492 56.637 56.100 0.076 0.000 0.757 37 R CB -1.931 28.415 30.300 0.076 0.000 1.218 37 R HN 0.266 nan 8.270 nan 0.000 0.454 38 M N -0.689 118.918 119.600 0.012 0.000 2.108 38 M HA -0.215 4.258 4.480 -0.011 0.000 0.261 38 M C 1.769 178.072 176.300 0.005 0.000 1.066 38 M CA 1.978 57.273 55.300 -0.009 0.000 1.107 38 M CB -0.110 32.459 32.600 -0.051 0.000 1.356 38 M HN 0.341 nan 8.290 nan 0.000 0.406 39 L N -1.223 120.009 121.223 0.015 0.000 2.554 39 L HA 0.281 4.614 4.340 -0.011 0.000 0.225 39 L C 0.810 177.722 176.870 0.071 0.000 1.104 39 L CA -0.180 54.681 54.840 0.035 0.000 0.866 39 L CB 0.305 42.382 42.059 0.030 0.000 1.047 39 L HN 0.439 nan 8.230 nan 0.000 0.468 40 G N -1.447 107.405 108.800 0.088 0.000 2.324 40 G HA2 0.046 4.000 3.960 -0.011 0.000 0.293 40 G HA3 0.046 4.000 3.960 -0.011 0.000 0.293 40 G C -2.144 172.838 174.900 0.137 0.000 1.297 40 G CA -0.650 44.520 45.100 0.117 0.000 0.853 40 G HN -0.198 nan 8.290 nan 0.000 0.535 41 D N -1.186 119.320 120.400 0.178 0.000 2.506 41 D HA 0.812 5.445 4.640 -0.011 0.000 0.254 41 D C 0.803 177.284 176.300 0.302 0.000 1.089 41 D CA 1.029 55.145 54.000 0.193 0.000 1.050 41 D CB 1.882 42.768 40.800 0.144 0.000 1.221 41 D HN 1.640 nan 8.370 nan 0.000 0.589 42 G N -0.962 108.022 108.800 0.306 0.000 2.240 42 G HA2 0.227 4.180 3.960 -0.011 0.000 0.199 42 G HA3 0.227 4.180 3.960 -0.011 0.000 0.199 42 G C -1.189 173.914 174.900 0.339 0.000 1.342 42 G CA 0.033 45.364 45.100 0.385 0.000 1.145 42 G HN 0.607 nan 8.290 nan 0.000 0.477 43 F N -1.979 118.047 119.950 0.127 0.000 3.262 43 F HA 0.995 5.515 4.527 -0.011 0.000 0.327 43 F C 0.068 175.880 175.800 0.020 0.000 1.206 43 F CA -0.641 57.402 58.000 0.072 0.000 0.930 43 F CB 0.752 39.800 39.000 0.079 0.000 1.513 43 F HN 1.703 nan 8.300 nan 0.000 0.519 44 A N 0.032 123.013 122.820 0.269 0.000 2.567 44 A HA 0.869 5.183 4.320 -0.011 0.000 0.289 44 A C -2.028 175.693 177.584 0.228 0.000 1.177 44 A CA -0.814 51.285 52.037 0.103 0.000 0.694 44 A CB 1.760 20.770 19.000 0.017 0.000 1.292 44 A HN 1.071 nan 8.150 nan 0.000 0.425 45 I N 0.317 120.975 120.570 0.146 0.000 2.692 45 I HA 0.315 4.479 4.170 -0.011 0.000 0.293 45 I C -1.379 174.813 176.117 0.125 0.000 1.200 45 I CA -0.637 60.756 61.300 0.154 0.000 1.036 45 I CB 2.008 40.112 38.000 0.174 0.000 1.258 45 I HN 0.608 nan 8.210 nan 0.000 0.421 46 N N 8.496 127.253 118.700 0.095 0.000 2.602 46 N HA 0.318 5.051 4.740 -0.011 0.000 0.238 46 N C -2.513 173.035 175.510 0.064 0.000 1.084 46 N CA -1.500 51.597 53.050 0.080 0.000 0.952 46 N CB 0.852 39.374 38.487 0.058 0.000 1.244 46 N HN 0.253 nan 8.380 nan 0.000 0.512 47 P HA 0.064 nan 4.420 nan 0.000 0.262 47 P C 0.280 177.589 177.300 0.016 0.000 1.199 47 P CA 0.163 63.288 63.100 0.042 0.000 0.763 47 P CB 1.030 32.858 31.700 0.215 0.000 0.790 48 K N 1.208 121.588 120.400 -0.034 0.000 2.202 48 K HA 0.057 4.371 4.320 -0.011 0.000 0.201 48 K C 1.262 177.841 176.600 -0.036 0.000 1.051 48 K CA 0.644 56.917 56.287 -0.023 0.000 0.977 48 K CB 0.141 32.625 32.500 -0.027 0.000 0.792 48 K HN 0.559 nan 8.250 nan 0.000 0.469 49 S N 0.200 115.846 115.700 -0.089 0.000 2.738 49 S HA 0.192 4.656 4.470 -0.011 0.000 0.284 49 S C 0.442 174.987 174.600 -0.092 0.000 1.146 49 S CA -0.699 57.447 58.200 -0.089 0.000 0.997 49 S CB 1.153 64.296 63.200 -0.096 0.000 1.081 49 S HN 0.086 nan 8.310 nan 0.000 0.553 50 N N 0.171 118.852 118.700 -0.031 0.000 2.432 50 N HA 0.135 4.868 4.740 -0.011 0.000 0.174 50 N C -0.929 174.660 175.510 0.131 0.000 1.037 50 N CA 0.198 53.294 53.050 0.076 0.000 0.892 50 N CB -0.061 38.470 38.487 0.073 0.000 1.049 50 N HN 0.572 nan 8.380 nan 0.000 0.442 51 D N 0.972 121.374 120.400 0.004 0.000 2.371 51 D HA 0.048 4.681 4.640 -0.011 0.000 0.256 51 D C -0.719 175.484 176.300 -0.162 0.000 1.193 51 D CA 0.424 54.411 54.000 -0.022 0.000 0.881 51 D CB 0.427 41.192 40.800 -0.059 0.000 1.143 51 D HN 0.033 nan 8.370 nan 0.000 0.473 52 F N 1.396 121.253 119.950 -0.155 0.000 2.458 52 F HA 0.283 4.805 4.527 -0.009 0.000 0.336 52 F C 0.684 176.311 175.800 -0.288 0.000 1.114 52 F CA -0.602 57.334 58.000 -0.106 0.000 0.987 52 F CB 1.244 40.215 39.000 -0.049 0.000 1.130 52 F HN 0.233 nan 8.300 nan 0.000 0.458 53 H N 0.369 119.461 119.070 0.037 0.000 2.710 53 H HA 0.713 5.265 4.556 -0.008 0.000 0.361 53 H C -0.446 174.876 175.328 -0.010 0.000 1.175 53 H CA -1.013 55.025 56.048 -0.017 0.000 1.206 53 H CB 1.413 31.151 29.762 -0.040 0.000 1.750 53 H HN 0.721 nan 8.280 nan 0.000 0.553 54 A N 2.235 125.114 122.820 0.099 0.000 2.488 54 A HA 0.163 4.476 4.320 -0.011 0.000 0.249 54 A C -1.628 176.000 177.584 0.074 0.000 1.083 54 A CA -0.916 51.155 52.037 0.057 0.000 0.768 54 A CB -0.042 18.977 19.000 0.031 0.000 1.017 54 A HN 0.617 nan 8.150 nan 0.000 0.496 55 P HA 0.033 nan 4.420 nan 0.000 0.227 55 P C 0.338 177.675 177.300 0.063 0.000 1.161 55 P CA 1.400 64.540 63.100 0.068 0.000 0.788 55 P CB -0.245 31.487 31.700 0.053 0.000 0.822 56 V N -5.916 114.028 119.914 0.049 0.000 3.203 56 V HA 0.651 4.765 4.120 -0.011 0.000 0.305 56 V C -0.922 175.195 176.094 0.038 0.000 1.361 56 V CA -1.078 61.251 62.300 0.049 0.000 1.066 56 V CB 1.620 33.480 31.823 0.061 0.000 1.085 56 V HN -0.262 nan 8.190 nan 0.000 0.456 57 S N -0.064 115.657 115.700 0.036 0.000 2.489 57 S HA 0.988 5.451 4.470 -0.011 0.000 0.291 57 S C 0.221 174.838 174.600 0.029 0.000 1.151 57 S CA 0.259 58.476 58.200 0.028 0.000 1.082 57 S CB 0.981 64.195 63.200 0.023 0.000 1.019 57 S HN 1.841 nan 8.310 nan 0.000 0.492 58 G N 1.815 110.630 108.800 0.025 0.000 2.356 58 G HA2 0.323 4.276 3.960 -0.011 0.000 0.281 58 G HA3 0.323 4.276 3.960 -0.011 0.000 0.281 58 G C -1.957 172.955 174.900 0.020 0.000 1.246 58 G CA -0.769 44.345 45.100 0.023 0.000 0.889 58 G HN 0.536 nan 8.290 nan 0.000 0.486 59 K N 0.475 120.885 120.400 0.017 0.000 2.206 59 K HA 0.458 4.772 4.320 -0.011 0.000 0.264 59 K C -0.183 176.424 176.600 0.011 0.000 0.967 59 K CA -0.717 55.577 56.287 0.012 0.000 0.844 59 K CB 1.548 34.051 32.500 0.005 0.000 1.099 59 K HN 0.357 nan 8.250 nan 0.000 0.441 60 L N 5.945 127.178 121.223 0.016 0.000 2.400 60 L HA -0.011 4.323 4.340 -0.011 0.000 0.262 60 L C 0.995 177.851 176.870 -0.023 0.000 1.309 60 L CA -0.246 54.606 54.840 0.021 0.000 1.186 60 L CB 0.139 42.229 42.059 0.052 0.000 1.375 60 L HN 0.569 nan 8.230 nan 0.000 0.433 61 V N 0.981 120.874 119.914 -0.035 0.000 2.667 61 V HA -0.104 4.009 4.120 -0.011 0.000 0.252 61 V C 1.077 177.094 176.094 -0.128 0.000 1.065 61 V CA 1.274 63.537 62.300 -0.062 0.000 1.083 61 V CB -0.232 31.566 31.823 -0.042 0.000 0.692 61 V HN 0.629 nan 8.190 nan 0.000 0.468 62 T N 1.193 115.649 114.554 -0.165 0.000 2.791 62 T HA 0.766 5.109 4.350 -0.011 0.000 0.288 62 T C -0.239 174.174 174.700 -0.479 0.000 0.999 62 T CA 0.221 62.107 62.100 -0.356 0.000 0.952 62 T CB 1.410 70.101 68.868 -0.295 0.000 0.938 62 T HN 0.429 nan 8.240 nan 0.000 0.444 63 A N 3.136 125.535 122.820 -0.701 0.000 2.552 63 A HA 1.015 5.328 4.320 -0.011 0.000 0.288 63 A C -1.907 175.176 177.584 -0.836 0.000 1.193 63 A CA -0.824 50.842 52.037 -0.619 0.000 0.713 63 A CB 1.395 20.273 19.000 -0.204 0.000 1.305 63 A HN 0.649 nan 8.150 nan 0.000 0.424 64 F N -1.898 117.894 119.950 -0.263 0.000 2.693 64 F HA 0.506 5.026 4.527 -0.011 0.000 0.309 64 F C -1.920 173.790 175.800 -0.151 0.000 1.129 64 F CA -1.280 56.612 58.000 -0.180 0.000 0.948 64 F CB 1.711 40.614 39.000 -0.162 0.000 1.315 64 F HN 0.342 nan 8.300 nan 0.000 0.447 65 P HA -0.102 nan 4.420 nan 0.000 0.221 65 P C 1.188 178.466 177.300 -0.036 0.000 1.145 65 P CA 1.760 64.871 63.100 0.018 0.000 0.795 65 P CB -0.312 31.393 31.700 0.008 0.000 0.775 66 T N -3.808 110.715 114.554 -0.051 0.000 3.067 66 T HA 0.080 4.424 4.350 -0.011 0.000 0.261 66 T C 0.996 175.505 174.700 -0.318 0.000 1.110 66 T CA 0.049 62.025 62.100 -0.207 0.000 1.113 66 T CB -0.749 67.907 68.868 -0.354 0.000 0.917 66 T HN 0.087 nan 8.240 nan 0.000 0.499 67 K N 0.669 120.958 120.400 -0.185 0.000 3.130 67 K HA -0.229 4.084 4.320 -0.011 0.000 0.282 67 K C 0.769 177.102 176.600 -0.444 0.000 1.145 67 K CA 1.170 57.309 56.287 -0.247 0.000 0.831 67 K CB -1.799 30.711 32.500 0.017 0.000 1.226 67 K HN 0.837 nan 8.250 nan 0.000 0.478 68 H N -1.694 116.892 119.070 -0.807 0.000 2.622 68 H HA 0.534 5.084 4.556 -0.011 0.000 0.269 68 H C 0.271 175.282 175.328 -0.529 0.000 0.977 68 H CA 0.479 56.093 56.048 -0.722 0.000 1.179 68 H CB 0.584 29.816 29.762 -0.884 0.000 1.458 68 H HN 0.262 nan 8.280 nan 0.000 0.531 69 A N 0.714 122.771 122.820 -1.271 0.000 2.488 69 A HA 0.565 4.878 4.320 -0.011 0.000 0.298 69 A C -1.910 175.171 177.584 -0.838 0.000 1.044 69 A CA -0.635 50.897 52.037 -0.842 0.000 0.693 69 A CB 1.204 19.713 19.000 -0.817 0.000 1.272 69 A HN 0.128 nan 8.150 nan 0.000 0.402 70 F N 1.052 120.959 119.950 -0.071 0.000 2.518 70 F HA 0.610 5.131 4.527 -0.009 0.000 0.323 70 F C 0.809 176.577 175.800 -0.053 0.000 1.129 70 F CA -0.439 57.526 58.000 -0.059 0.000 0.920 70 F CB 2.732 41.711 39.000 -0.035 0.000 1.160 70 F HN 0.735 nan 8.300 nan 0.000 0.440 71 G N 4.030 112.853 108.800 0.038 0.000 2.370 71 G HA2 0.698 4.651 3.960 -0.011 0.000 0.317 71 G HA3 0.698 4.651 3.960 -0.011 0.000 0.317 71 G C -1.103 173.808 174.900 0.019 0.000 1.162 71 G CA -0.451 44.653 45.100 0.007 0.000 0.922 71 G HN 0.556 nan 8.290 nan 0.000 0.454 72 I N 1.147 121.729 120.570 0.020 0.000 2.465 72 I HA 0.339 4.502 4.170 -0.011 0.000 0.291 72 I C -0.122 176.005 176.117 0.016 0.000 1.014 72 I CA -0.611 60.702 61.300 0.021 0.000 1.093 72 I CB 2.450 40.466 38.000 0.028 0.000 1.267 72 I HN 0.369 nan 8.210 nan 0.000 0.431 73 Q N 5.838 125.649 119.800 0.018 0.000 2.341 73 Q HA 0.397 4.730 4.340 -0.011 0.000 0.268 73 Q C -0.529 175.489 176.000 0.029 0.000 1.013 73 Q CA -0.653 55.164 55.803 0.024 0.000 0.798 73 Q CB 1.747 30.494 28.738 0.016 0.000 1.253 73 Q HN 0.812 nan 8.270 nan 0.000 0.457 74 T N 0.362 114.940 114.554 0.040 0.000 2.788 74 T HA 0.132 4.476 4.350 -0.011 0.000 0.287 74 T C 1.231 175.950 174.700 0.032 0.000 1.007 74 T CA -0.132 61.992 62.100 0.040 0.000 1.005 74 T CB 0.830 69.730 68.868 0.054 0.000 1.012 74 T HN 0.779 nan 8.240 nan 0.000 0.530 75 K N 0.402 120.818 120.400 0.027 0.000 2.211 75 K HA -0.122 4.192 4.320 -0.011 0.000 0.204 75 K C 1.818 178.432 176.600 0.023 0.000 1.047 75 K CA 1.702 58.001 56.287 0.021 0.000 0.935 75 K CB -0.589 31.921 32.500 0.017 0.000 0.728 75 K HN 0.551 nan 8.250 nan 0.000 0.452 76 S N -0.001 115.716 115.700 0.029 0.000 2.607 76 S HA 0.196 4.660 4.470 -0.011 0.000 0.224 76 S C 1.504 176.125 174.600 0.035 0.000 0.969 76 S CA 0.171 58.389 58.200 0.030 0.000 0.927 76 S CB 0.104 63.325 63.200 0.035 0.000 0.772 76 S HN 0.698 nan 8.310 nan 0.000 0.533 77 G N 1.165 109.986 108.800 0.036 0.000 2.347 77 G HA2 -0.337 3.616 3.960 -0.011 0.000 0.247 77 G HA3 -0.337 3.616 3.960 -0.011 0.000 0.247 77 G C 0.371 175.302 174.900 0.052 0.000 1.037 77 G CA 0.146 45.268 45.100 0.037 0.000 0.622 77 G HN 1.424 nan 8.290 nan 0.000 0.521 78 V N 0.500 120.456 119.914 0.069 0.000 2.557 78 V HA 0.562 4.675 4.120 -0.011 0.000 0.301 78 V C 0.110 176.269 176.094 0.109 0.000 1.026 78 V CA 0.519 62.883 62.300 0.106 0.000 1.137 78 V CB 1.128 33.037 31.823 0.144 0.000 0.917 78 V HN 0.412 nan 8.190 nan 0.000 0.484 79 E N 5.588 125.853 120.200 0.108 0.000 2.171 79 E HA 0.577 4.920 4.350 -0.011 0.000 0.271 79 E C -0.503 176.126 176.600 0.047 0.000 0.916 79 E CA -0.594 55.846 56.400 0.067 0.000 0.774 79 E CB 2.202 31.928 29.700 0.043 0.000 1.128 79 E HN 0.855 nan 8.360 nan 0.000 0.403 80 I N 4.558 125.105 120.570 -0.038 0.000 2.433 80 I HA 0.374 4.538 4.170 -0.011 0.000 0.292 80 I C -1.628 174.405 176.117 -0.138 0.000 1.001 80 I CA -0.975 60.201 61.300 -0.207 0.000 1.119 80 I CB 1.100 38.864 38.000 -0.394 0.000 1.289 80 I HN 0.491 nan 8.210 nan 0.000 0.438 81 L N 8.278 129.415 121.223 -0.143 0.000 2.282 81 L HA 0.474 4.808 4.340 -0.011 0.000 0.288 81 L C -1.386 175.442 176.870 -0.071 0.000 1.033 81 L CA -0.336 54.475 54.840 -0.048 0.000 0.807 81 L CB 1.412 43.492 42.059 0.034 0.000 1.209 81 L HN 0.605 nan 8.230 nan 0.000 0.423 82 L N 5.739 126.972 121.223 0.017 0.000 2.272 82 L HA 0.428 4.762 4.340 -0.011 0.000 0.289 82 L C -1.379 175.559 176.870 0.113 0.000 1.032 82 L CA -0.463 54.413 54.840 0.058 0.000 0.810 82 L CB 0.708 42.855 42.059 0.147 0.000 1.205 82 L HN 0.736 nan 8.230 nan 0.000 0.422 83 H N 6.058 125.085 119.070 -0.071 0.000 2.970 83 H HA 0.307 4.856 4.556 -0.011 0.000 0.315 83 H C -0.913 174.360 175.328 -0.091 0.000 0.992 83 H CA -0.651 55.342 56.048 -0.091 0.000 1.363 83 H CB 1.292 30.980 29.762 -0.124 0.000 1.532 83 H HN 0.504 nan 8.280 nan 0.000 0.514 84 I N 4.844 125.354 120.570 -0.100 0.000 2.598 84 I HA 0.171 4.335 4.170 -0.011 0.000 0.284 84 I C 1.583 177.756 176.117 0.094 0.000 1.140 84 I CA 1.459 62.700 61.300 -0.097 0.000 1.420 84 I CB 0.315 38.131 38.000 -0.307 0.000 1.387 84 I HN 0.916 nan 8.210 nan 0.000 0.553 85 G N 5.342 114.219 108.800 0.128 0.000 2.578 85 G HA2 -0.180 3.773 3.960 -0.011 0.000 0.275 85 G HA3 -0.180 3.773 3.960 -0.011 0.000 0.275 85 G C -0.794 174.273 174.900 0.278 0.000 1.271 85 G CA -0.446 44.753 45.100 0.166 0.000 0.941 85 G HN 0.520 nan 8.290 nan 0.000 0.564 86 L N 0.237 121.609 121.223 0.247 0.000 2.401 86 L HA 0.649 4.982 4.340 -0.011 0.000 0.266 86 L C 0.640 177.642 176.870 0.221 0.000 0.991 86 L CA 0.622 55.636 54.840 0.289 0.000 0.818 86 L CB 1.690 43.865 42.059 0.192 0.000 1.321 86 L HN 0.802 nan 8.230 nan 0.000 0.413 87 D N -0.539 119.988 120.400 0.211 0.000 3.006 87 D HA -0.251 4.382 4.640 -0.011 0.000 0.208 87 D C 1.523 177.820 176.300 -0.006 0.000 1.116 87 D CA 1.708 55.754 54.000 0.078 0.000 0.998 87 D CB -0.596 40.225 40.800 0.034 0.000 1.124 87 D HN 0.882 nan 8.370 nan 0.000 0.413 88 T N -2.438 112.135 114.554 0.032 0.000 2.836 88 T HA -0.274 4.069 4.350 -0.011 0.000 0.268 88 T C 1.911 176.334 174.700 -0.463 0.000 1.080 88 T CA 1.588 63.648 62.100 -0.066 0.000 1.128 88 T CB -0.581 68.349 68.868 0.103 0.000 0.839 88 T HN 0.269 nan 8.240 nan 0.000 0.507 89 V N 2.472 121.961 119.914 -0.708 0.000 2.469 89 V HA -0.204 3.910 4.120 -0.011 0.000 0.251 89 V C 2.838 178.644 176.094 -0.480 0.000 1.064 89 V CA 2.454 64.184 62.300 -0.951 0.000 1.066 89 V CB -0.937 30.443 31.823 -0.738 0.000 0.667 89 V HN 0.866 nan 8.190 nan 0.000 0.461 90 S N -0.062 115.464 115.700 -0.290 0.000 2.419 90 S HA -0.152 4.311 4.470 -0.011 0.000 0.235 90 S C 1.794 176.307 174.600 -0.144 0.000 1.019 90 S CA 1.810 59.907 58.200 -0.172 0.000 0.982 90 S CB -0.665 62.473 63.200 -0.102 0.000 0.789 90 S HN 0.599 nan 8.310 nan 0.000 0.490 91 L N 1.072 122.203 121.223 -0.153 0.000 2.552 91 L HA 0.058 4.392 4.340 -0.011 0.000 0.227 91 L C 0.425 177.235 176.870 -0.099 0.000 1.146 91 L CA 0.585 55.382 54.840 -0.072 0.000 0.858 91 L CB -1.042 41.051 42.059 0.057 0.000 0.969 91 L HN 0.243 nan 8.230 nan 0.000 0.451 92 D N 0.984 121.272 120.400 -0.186 0.000 2.751 92 D HA -0.190 4.443 4.640 -0.011 0.000 0.233 92 D C 1.176 177.388 176.300 -0.147 0.000 1.149 92 D CA 1.099 54.997 54.000 -0.169 0.000 0.682 92 D CB -0.950 39.790 40.800 -0.100 0.000 1.068 92 D HN 0.647 nan 8.370 nan 0.000 0.429 93 G N 0.226 108.889 108.800 -0.228 0.000 2.137 93 G HA2 -0.339 3.614 3.960 -0.011 0.000 0.237 93 G HA3 -0.339 3.614 3.960 -0.011 0.000 0.237 93 G C -0.002 174.959 174.900 0.102 0.000 1.002 93 G CA 0.244 45.245 45.100 -0.166 0.000 0.702 93 G HN 0.532 nan 8.290 nan 0.000 0.515 94 N N 0.236 119.042 118.700 0.176 0.000 2.426 94 N HA 0.550 5.283 4.740 -0.011 0.000 0.257 94 N C 1.257 176.928 175.510 0.269 0.000 1.002 94 N CA 1.019 54.184 53.050 0.192 0.000 0.942 94 N CB 0.787 39.325 38.487 0.085 0.000 1.112 94 N HN 1.287 nan 8.380 nan 0.000 0.499 95 G N 2.209 111.106 108.800 0.162 0.000 2.253 95 G HA2 -0.201 3.753 3.960 -0.011 0.000 0.209 95 G HA3 -0.201 3.753 3.960 -0.011 0.000 0.209 95 G C -0.340 174.479 174.900 -0.136 0.000 0.997 95 G CA -0.453 44.634 45.100 -0.023 0.000 0.640 95 G HN 0.436 nan 8.290 nan 0.000 0.496 96 F N 1.598 121.544 119.950 -0.008 0.000 2.404 96 F HA 0.717 5.237 4.527 -0.011 0.000 0.345 96 F C 0.480 176.255 175.800 -0.042 0.000 1.110 96 F CA -0.853 57.145 58.000 -0.003 0.000 1.130 96 F CB 1.506 40.512 39.000 0.010 0.000 1.129 96 F HN -0.179 nan 8.300 nan 0.000 0.500 97 E N 2.010 122.242 120.200 0.053 0.000 2.331 97 E HA 0.160 4.504 4.350 -0.011 0.000 0.243 97 E C -0.541 175.804 176.600 -0.424 0.000 0.925 97 E CA -0.312 55.986 56.400 -0.170 0.000 0.760 97 E CB 1.628 31.220 29.700 -0.181 0.000 1.254 97 E HN 0.607 nan 8.360 nan 0.000 0.419 98 S N 1.891 117.403 115.700 -0.313 0.000 2.645 98 S HA 0.438 4.902 4.470 -0.011 0.000 0.266 98 S C 0.257 174.437 174.600 -0.700 0.000 1.258 98 S CA -0.248 57.789 58.200 -0.272 0.000 0.990 98 S CB 0.511 63.771 63.200 0.100 0.000 0.967 98 S HN 0.342 nan 8.310 nan 0.000 0.556 99 F N 0.352 120.318 119.950 0.027 0.000 2.781 99 F HA 0.317 4.840 4.527 -0.007 0.000 0.322 99 F C 0.079 175.883 175.800 0.006 0.000 1.108 99 F CA -0.420 57.582 58.000 0.003 0.000 1.179 99 F CB 0.837 39.818 39.000 -0.031 0.000 1.072 99 F HN 0.550 nan 8.300 nan 0.000 0.545 100 V N -3.038 116.958 119.914 0.136 0.000 3.102 100 V HA 0.894 5.007 4.120 -0.011 0.000 0.312 100 V C -0.321 175.839 176.094 0.110 0.000 1.135 100 V CA -0.726 61.643 62.300 0.115 0.000 1.022 100 V CB 1.602 33.482 31.823 0.095 0.000 1.056 100 V HN -0.049 nan 8.190 nan 0.000 0.436 101 T N 0.748 115.350 114.554 0.080 0.000 2.906 101 T HA 0.449 4.793 4.350 -0.011 0.000 0.295 101 T C -0.620 174.099 174.700 0.030 0.000 1.061 101 T CA -0.486 61.644 62.100 0.050 0.000 1.000 101 T CB 1.806 70.691 68.868 0.027 0.000 1.103 101 T HN 0.981 nan 8.240 nan 0.000 0.486 102 Q N 0.818 120.614 119.800 -0.007 0.000 2.428 102 Q HA -0.003 4.331 4.340 -0.011 0.000 0.276 102 Q C -0.083 175.903 176.000 -0.024 0.000 1.059 102 Q CA 0.773 56.551 55.803 -0.041 0.000 0.923 102 Q CB 0.188 28.869 28.738 -0.096 0.000 1.283 102 Q HN 0.771 nan 8.270 nan 0.000 0.447 103 D N 0.039 120.422 120.400 -0.028 0.000 2.792 103 D HA -0.228 4.406 4.640 -0.011 0.000 0.192 103 D C -0.192 176.108 176.300 -0.002 0.000 1.007 103 D CA 1.271 55.261 54.000 -0.017 0.000 1.020 103 D CB -0.632 40.158 40.800 -0.017 0.000 1.089 103 D HN 0.746 nan 8.370 nan 0.000 0.438 104 Q N 1.098 120.903 119.800 0.009 0.000 2.352 104 Q HA 0.173 4.506 4.340 -0.011 0.000 0.260 104 Q C -0.152 175.859 176.000 0.018 0.000 0.976 104 Q CA 0.319 56.132 55.803 0.018 0.000 0.881 104 Q CB 0.780 29.537 28.738 0.031 0.000 1.235 104 Q HN 0.122 nan 8.270 nan 0.000 0.419 105 E N 2.120 122.329 120.200 0.016 0.000 2.249 105 E HA 0.337 4.680 4.350 -0.011 0.000 0.280 105 E C -0.939 175.672 176.600 0.018 0.000 1.016 105 E CA -0.535 55.874 56.400 0.016 0.000 0.830 105 E CB 1.410 31.118 29.700 0.013 0.000 1.081 105 E HN 0.506 nan 8.360 nan 0.000 0.395 106 V N 0.559 120.484 119.914 0.019 0.000 3.074 106 V HA 0.546 4.659 4.120 -0.011 0.000 0.314 106 V C -0.533 175.572 176.094 0.018 0.000 1.117 106 V CA -1.103 61.208 62.300 0.018 0.000 1.014 106 V CB 1.906 33.739 31.823 0.016 0.000 1.057 106 V HN 0.591 nan 8.190 nan 0.000 0.438 107 N N 0.812 119.523 118.700 0.018 0.000 2.362 107 N HA 0.705 5.438 4.740 -0.011 0.000 0.298 107 N C -0.145 175.380 175.510 0.024 0.000 1.048 107 N CA -0.417 52.644 53.050 0.018 0.000 0.858 107 N CB 1.823 40.317 38.487 0.012 0.000 1.218 107 N HN 1.196 nan 8.380 nan 0.000 0.488 108 A N 1.215 124.050 122.820 0.024 0.000 2.567 108 A HA 0.397 4.711 4.320 -0.011 0.000 0.240 108 A C 1.432 179.029 177.584 0.022 0.000 1.053 108 A CA 0.905 52.959 52.037 0.029 0.000 0.755 108 A CB -0.709 18.308 19.000 0.029 0.000 0.978 108 A HN 0.998 nan 8.150 nan 0.000 0.507 109 G N 2.080 110.902 108.800 0.038 0.000 2.195 109 G HA2 -0.190 3.764 3.960 -0.011 0.000 0.246 109 G HA3 -0.190 3.764 3.960 -0.011 0.000 0.246 109 G C -0.030 174.939 174.900 0.114 0.000 0.984 109 G CA 0.291 45.393 45.100 0.003 0.000 0.633 109 G HN 0.829 nan 8.290 nan 0.000 0.525 110 D N 0.642 121.112 120.400 0.117 0.000 2.362 110 D HA 0.389 5.023 4.640 -0.011 0.000 0.242 110 D C 0.662 177.044 176.300 0.137 0.000 1.132 110 D CA 0.098 54.170 54.000 0.119 0.000 0.907 110 D CB 0.873 41.695 40.800 0.036 0.000 1.195 110 D HN 0.367 nan 8.370 nan 0.000 0.429 111 K N 1.450 121.844 120.400 -0.009 0.000 2.298 111 K HA 0.189 4.503 4.320 -0.011 0.000 0.280 111 K C 0.757 177.236 176.600 -0.201 0.000 1.032 111 K CA -0.292 55.783 56.287 -0.354 0.000 0.958 111 K CB 0.569 32.790 32.500 -0.464 0.000 0.978 111 K HN 0.331 nan 8.250 nan 0.000 0.472 112 L N 3.085 124.154 121.223 -0.256 0.000 2.262 112 L HA 0.231 4.564 4.340 -0.011 0.000 0.197 112 L C 0.554 177.349 176.870 -0.125 0.000 1.073 112 L CA 0.011 54.643 54.840 -0.347 0.000 0.800 112 L CB 0.399 41.941 42.059 -0.862 0.000 0.987 112 L HN 0.412 nan 8.230 nan 0.000 0.470 113 V N -1.402 118.496 119.914 -0.027 0.000 3.232 113 V HA 0.453 4.566 4.120 -0.011 0.000 0.303 113 V C -1.499 174.770 176.094 0.292 0.000 1.311 113 V CA -0.393 62.029 62.300 0.202 0.000 1.061 113 V CB 2.579 34.498 31.823 0.160 0.000 1.085 113 V HN 0.116 nan 8.190 nan 0.000 0.447 114 T N 2.611 117.345 114.554 0.301 0.000 2.809 114 T HA 0.651 4.994 4.350 -0.011 0.000 0.284 114 T C -0.854 173.890 174.700 0.073 0.000 0.992 114 T CA -0.338 61.904 62.100 0.235 0.000 0.957 114 T CB 1.324 70.372 68.868 0.301 0.000 0.942 114 T HN 0.612 nan 8.240 nan 0.000 0.439 115 V N 2.786 122.718 119.914 0.031 0.000 2.435 115 V HA 0.296 4.410 4.120 -0.011 0.000 0.290 115 V C 0.370 176.384 176.094 -0.133 0.000 1.030 115 V CA -0.902 61.272 62.300 -0.210 0.000 0.881 115 V CB 1.708 33.310 31.823 -0.368 0.000 0.983 115 V HN 0.844 nan 8.190 nan 0.000 0.445 116 D N 3.966 124.252 120.400 -0.190 0.000 2.545 116 D HA 0.057 4.690 4.640 -0.011 0.000 0.227 116 D C 1.004 177.242 176.300 -0.103 0.000 1.150 116 D CA -0.134 53.806 54.000 -0.100 0.000 1.046 116 D CB 0.719 41.474 40.800 -0.075 0.000 1.098 116 D HN 0.354 nan 8.370 nan 0.000 0.502 117 L N 3.553 124.744 121.223 -0.053 0.000 2.021 117 L HA -0.212 4.122 4.340 -0.011 0.000 0.215 117 L C 2.452 179.315 176.870 -0.012 0.000 1.074 117 L CA 1.694 56.522 54.840 -0.019 0.000 0.760 117 L CB -0.626 41.460 42.059 0.045 0.000 0.889 117 L HN 0.370 nan 8.230 nan 0.000 0.433 118 K N -1.079 119.317 120.400 -0.006 0.000 2.032 118 K HA -0.178 4.135 4.320 -0.011 0.000 0.209 118 K C 2.055 178.652 176.600 -0.005 0.000 1.048 118 K CA 1.849 58.136 56.287 -0.001 0.000 0.927 118 K CB -0.028 32.473 32.500 0.002 0.000 0.712 118 K HN 0.328 nan 8.250 nan 0.000 0.441 119 S N 0.604 116.294 115.700 -0.016 0.000 2.335 119 S HA -0.115 4.349 4.470 -0.011 0.000 0.216 119 S C 2.056 176.650 174.600 -0.010 0.000 1.032 119 S CA 1.370 59.562 58.200 -0.012 0.000 1.000 119 S CB -0.468 62.723 63.200 -0.016 0.000 0.928 119 S HN 0.165 nan 8.310 nan 0.000 0.434 120 V N 2.865 122.758 119.914 -0.034 0.000 2.317 120 V HA -0.302 3.811 4.120 -0.011 0.000 0.251 120 V C 2.702 178.803 176.094 0.011 0.000 1.065 120 V CA 1.783 64.071 62.300 -0.020 0.000 1.049 120 V CB -1.530 30.237 31.823 -0.095 0.000 0.651 120 V HN 0.574 nan 8.190 nan 0.000 0.450 121 A N 0.980 123.804 122.820 0.007 0.000 2.032 121 A HA -0.280 4.033 4.320 -0.011 0.000 0.221 121 A C 2.172 179.771 177.584 0.025 0.000 1.165 121 A CA 2.371 54.422 52.037 0.023 0.000 0.645 121 A CB -0.377 18.637 19.000 0.023 0.000 0.807 121 A HN 0.778 nan 8.150 nan 0.000 0.453 122 K N -0.211 120.201 120.400 0.019 0.000 2.242 122 K HA 0.145 4.458 4.320 -0.011 0.000 0.200 122 K C 1.558 178.171 176.600 0.021 0.000 1.050 122 K CA 1.200 57.498 56.287 0.019 0.000 0.981 122 K CB -0.189 32.320 32.500 0.014 0.000 0.795 122 K HN 0.312 nan 8.250 nan 0.000 0.477 123 K N 1.005 121.419 120.400 0.023 0.000 2.211 123 K HA 0.011 4.325 4.320 -0.011 0.000 0.203 123 K C 0.609 177.228 176.600 0.031 0.000 1.050 123 K CA 0.975 57.277 56.287 0.026 0.000 0.945 123 K CB -0.039 32.479 32.500 0.030 0.000 0.732 123 K HN 0.227 nan 8.250 nan 0.000 0.451 124 V N -2.941 116.998 119.914 0.041 0.000 3.113 124 V HA 0.293 4.407 4.120 -0.011 0.000 0.316 124 V C -2.204 173.920 176.094 0.050 0.000 1.125 124 V CA -1.843 60.486 62.300 0.050 0.000 1.026 124 V CB 1.479 33.346 31.823 0.074 0.000 1.080 124 V HN -0.194 nan 8.190 nan 0.000 0.444 125 P HA 0.062 nan 4.420 nan 0.000 0.217 125 P C 0.478 177.815 177.300 0.061 0.000 1.150 125 P CA 1.361 64.493 63.100 0.053 0.000 0.832 125 P CB 0.224 31.958 31.700 0.056 0.000 0.787 126 S N -1.747 113.999 115.700 0.077 0.000 2.542 126 S HA 0.375 4.838 4.470 -0.011 0.000 0.276 126 S C 0.198 174.853 174.600 0.090 0.000 1.148 126 S CA -0.711 57.536 58.200 0.077 0.000 0.886 126 S CB 0.426 63.672 63.200 0.077 0.000 1.109 126 S HN -0.009 nan 8.310 nan 0.000 0.458 127 I N 0.879 121.499 120.570 0.083 0.000 3.883 127 I HA 0.473 4.636 4.170 -0.011 0.000 0.326 127 I C 0.487 176.672 176.117 0.114 0.000 1.283 127 I CA -0.249 61.109 61.300 0.097 0.000 1.161 127 I CB -0.102 37.953 38.000 0.091 0.000 1.012 127 I HN 0.313 nan 8.210 nan 0.000 0.421 128 K N 2.543 122.998 120.400 0.092 0.000 2.453 128 K HA 0.178 4.492 4.320 -0.011 0.000 0.280 128 K C -0.244 176.393 176.600 0.061 0.000 1.045 128 K CA 0.137 56.473 56.287 0.082 0.000 1.059 128 K CB 0.368 32.903 32.500 0.058 0.000 0.901 128 K HN 0.266 nan 8.250 nan 0.000 0.475 129 S N 5.457 121.211 115.700 0.090 0.000 2.429 129 S HA 0.314 4.778 4.470 -0.011 0.000 0.302 129 S C -2.381 172.180 174.600 -0.065 0.000 1.115 129 S CA -1.483 56.753 58.200 0.060 0.000 1.095 129 S CB 1.285 64.611 63.200 0.210 0.000 0.987 129 S HN 0.386 nan 8.310 nan 0.000 0.474 130 P HA 0.388 nan 4.420 nan 0.000 0.284 130 P C -0.930 176.165 177.300 -0.341 0.000 1.253 130 P CA -0.577 62.268 63.100 -0.426 0.000 0.800 130 P CB 0.517 31.654 31.700 -0.938 0.000 0.961 131 I N 4.630 124.925 120.570 -0.459 0.000 2.428 131 I HA 0.361 4.524 4.170 -0.011 0.000 0.279 131 I C 0.352 176.118 176.117 -0.585 0.000 1.040 131 I CA -0.823 60.126 61.300 -0.585 0.000 1.171 131 I CB 0.054 37.454 38.000 -0.999 0.000 1.312 131 I HN 0.288 nan 8.210 nan 0.000 0.470 132 I N 1.344 121.686 120.570 -0.379 0.000 2.646 132 I HA 0.600 4.763 4.170 -0.011 0.000 0.299 132 I C -0.976 174.980 176.117 -0.269 0.000 1.036 132 I CA -0.842 60.330 61.300 -0.213 0.000 1.074 132 I CB 1.898 39.898 38.000 0.000 0.000 1.258 132 I HN 0.018 nan 8.210 nan 0.000 0.430 133 F N 2.659 122.606 119.950 -0.005 0.000 2.375 133 F HA 0.322 4.841 4.527 -0.012 0.000 0.362 133 F C 1.568 177.387 175.800 0.032 0.000 1.129 133 F CA -0.404 57.608 58.000 0.021 0.000 1.154 133 F CB 1.045 40.065 39.000 0.035 0.000 1.205 133 F HN 0.578 nan 8.300 nan 0.000 0.513 134 T N 2.010 116.645 114.554 0.135 0.000 3.085 134 T HA -0.063 4.281 4.350 -0.011 0.000 0.263 134 T C 0.317 175.082 174.700 0.109 0.000 1.127 134 T CA 0.697 62.861 62.100 0.106 0.000 1.103 134 T CB -0.532 68.379 68.868 0.071 0.000 0.921 134 T HN 0.634 nan 8.240 nan 0.000 0.510 135 N N 0.155 118.939 118.700 0.141 0.000 2.554 135 N HA 0.089 4.823 4.740 -0.011 0.000 0.271 135 N C -0.456 175.137 175.510 0.139 0.000 1.081 135 N CA -0.338 52.780 53.050 0.113 0.000 0.994 135 N CB 0.964 39.497 38.487 0.077 0.000 1.641 135 N HN 0.063 nan 8.380 nan 0.000 0.511 136 N N 3.178 121.936 118.700 0.097 0.000 3.420 136 N HA 0.425 5.158 4.740 -0.011 0.000 0.211 136 N C 1.233 176.762 175.510 0.033 0.000 1.201 136 N CA 1.324 54.414 53.050 0.067 0.000 1.134 136 N CB -0.227 38.263 38.487 0.005 0.000 1.366 136 N HN 0.738 nan 8.380 nan 0.000 0.606 137 G N -0.460 108.348 108.800 0.014 0.000 2.956 137 G HA2 -0.181 3.773 3.960 -0.011 0.000 0.210 137 G HA3 -0.181 3.773 3.960 -0.011 0.000 0.210 137 G C 0.824 175.720 174.900 -0.008 0.000 1.316 137 G CA 0.342 45.446 45.100 0.007 0.000 0.819 137 G HN 0.967 nan 8.290 nan 0.000 0.544 138 G N 1.778 110.568 108.800 -0.016 0.000 3.374 138 G HA2 0.377 4.330 3.960 -0.011 0.000 0.252 138 G HA3 0.377 4.330 3.960 -0.011 0.000 0.252 138 G C 1.010 175.870 174.900 -0.067 0.000 1.326 138 G CA 1.064 46.145 45.100 -0.032 0.000 1.133 138 G HN 1.106 nan 8.290 nan 0.000 0.528 139 K N 0.710 121.073 120.400 -0.062 0.000 3.032 139 K HA -0.109 4.204 4.320 -0.011 0.000 0.233 139 K C 0.107 176.645 176.600 -0.102 0.000 0.779 139 K CA 0.869 57.104 56.287 -0.087 0.000 0.962 139 K CB -1.069 31.406 32.500 -0.042 0.000 0.823 139 K HN 0.278 nan 8.250 nan 0.000 0.444 140 T N -1.131 113.356 114.554 -0.112 0.000 2.792 140 T HA 0.317 4.660 4.350 -0.011 0.000 0.280 140 T C -0.113 174.508 174.700 -0.131 0.000 0.990 140 T CA -1.088 60.955 62.100 -0.095 0.000 0.960 140 T CB 1.256 70.095 68.868 -0.048 0.000 0.939 140 T HN 0.133 nan 8.240 nan 0.000 0.439 141 L N 4.297 125.448 121.223 -0.119 0.000 2.389 141 L HA 0.290 4.623 4.340 -0.011 0.000 0.265 141 L C 1.694 178.540 176.870 -0.040 0.000 1.167 141 L CA 0.091 54.873 54.840 -0.097 0.000 1.045 141 L CB -0.055 41.974 42.059 -0.050 0.000 1.351 141 L HN 0.971 nan 8.230 nan 0.000 0.419 142 E N 2.152 122.333 120.200 -0.032 0.000 2.086 142 E HA -0.188 4.155 4.350 -0.011 0.000 0.200 142 E C -0.180 176.414 176.600 -0.010 0.000 1.012 142 E CA 1.480 57.873 56.400 -0.012 0.000 0.812 142 E CB 0.302 30.002 29.700 0.000 0.000 0.743 142 E HN 0.464 nan 8.360 nan 0.000 0.453 143 I N -0.406 120.157 120.570 -0.013 0.000 2.607 143 I HA 0.183 4.347 4.170 -0.011 0.000 0.290 143 I C -1.112 174.980 176.117 -0.041 0.000 1.129 143 I CA -0.628 60.659 61.300 -0.021 0.000 1.042 143 I CB 2.375 40.365 38.000 -0.017 0.000 1.242 143 I HN -0.318 nan 8.210 nan 0.000 0.421 144 V N 5.393 125.267 119.914 -0.068 0.000 2.350 144 V HA 0.348 4.461 4.120 -0.011 0.000 0.285 144 V C 0.169 176.167 176.094 -0.161 0.000 1.014 144 V CA -0.861 61.344 62.300 -0.158 0.000 0.831 144 V CB 1.509 33.211 31.823 -0.203 0.000 1.000 144 V HN 0.709 nan 8.190 nan 0.000 0.433 145 K N 6.553 126.849 120.400 -0.174 0.000 2.383 145 K HA 0.369 4.682 4.320 -0.011 0.000 0.286 145 K C -0.394 176.112 176.600 -0.157 0.000 1.051 145 K CA -0.219 55.990 56.287 -0.129 0.000 0.974 145 K CB 0.520 32.964 32.500 -0.094 0.000 0.968 145 K HN 0.528 nan 8.250 nan 0.000 0.475 146 M N 2.246 121.786 119.600 -0.100 0.000 2.649 146 M HA 0.400 4.874 4.480 -0.011 0.000 0.294 146 M C 0.700 176.971 176.300 -0.048 0.000 1.206 146 M CA 0.051 55.305 55.300 -0.077 0.000 0.928 146 M CB 1.010 33.581 32.600 -0.048 0.000 1.571 146 M HN 1.037 nan 8.290 nan 0.000 0.501 147 G N 1.280 110.063 108.800 -0.028 0.000 2.587 147 G HA2 -0.158 3.796 3.960 -0.011 0.000 0.212 147 G HA3 -0.158 3.796 3.960 -0.011 0.000 0.212 147 G C -0.889 174.001 174.900 -0.016 0.000 1.327 147 G CA -0.603 44.487 45.100 -0.017 0.000 0.898 147 G HN 0.647 nan 8.290 nan 0.000 0.551 148 E N -0.145 120.047 120.200 -0.013 0.000 2.290 148 E HA 0.489 4.832 4.350 -0.011 0.000 0.277 148 E C 0.692 177.280 176.600 -0.020 0.000 1.035 148 E CA 0.497 56.889 56.400 -0.013 0.000 0.873 148 E CB 1.101 30.794 29.700 -0.011 0.000 1.029 148 E HN 1.571 nan 8.360 nan 0.000 0.419 149 V N 0.827 120.728 119.914 -0.021 0.000 3.160 149 V HA 0.665 4.778 4.120 -0.011 0.000 0.310 149 V C -0.849 175.225 176.094 -0.032 0.000 1.181 149 V CA -1.116 61.168 62.300 -0.027 0.000 1.047 149 V CB 2.313 34.120 31.823 -0.027 0.000 1.068 149 V HN 0.359 nan 8.190 nan 0.000 0.441 150 K N 1.499 121.877 120.400 -0.037 0.000 2.259 150 K HA 0.399 4.712 4.320 -0.011 0.000 0.252 150 K C -0.629 175.937 176.600 -0.057 0.000 0.936 150 K CA -0.625 55.633 56.287 -0.048 0.000 0.810 150 K CB 2.015 34.487 32.500 -0.048 0.000 1.143 150 K HN 0.927 nan 8.250 nan 0.000 0.427 151 Q N 0.918 120.672 119.800 -0.076 0.000 2.262 151 Q HA -0.022 4.311 4.340 -0.011 0.000 0.298 151 Q C 0.403 176.333 176.000 -0.116 0.000 1.083 151 Q CA 1.660 57.405 55.803 -0.096 0.000 0.962 151 Q CB 0.057 28.718 28.738 -0.128 0.000 1.104 151 Q HN 0.908 nan 8.270 nan 0.000 0.376 152 G N 4.119 112.869 108.800 -0.084 0.000 2.148 152 G HA2 -0.176 3.778 3.960 -0.011 0.000 0.203 152 G HA3 -0.176 3.778 3.960 -0.011 0.000 0.203 152 G C -0.542 174.330 174.900 -0.046 0.000 0.993 152 G CA 0.009 45.062 45.100 -0.080 0.000 0.661 152 G HN 0.636 nan 8.290 nan 0.000 0.518 153 D N 0.079 120.459 120.400 -0.033 0.000 2.225 153 D HA 0.531 5.165 4.640 -0.011 0.000 0.249 153 D C 0.844 177.137 176.300 -0.011 0.000 1.052 153 D CA -0.331 53.654 54.000 -0.025 0.000 0.909 153 D CB 1.849 42.632 40.800 -0.029 0.000 1.186 153 D HN 0.097 nan 8.370 nan 0.000 0.431 154 V N 2.209 122.118 119.914 -0.010 0.000 2.740 154 V HA 0.056 4.169 4.120 -0.011 0.000 0.303 154 V C 1.116 177.196 176.094 -0.023 0.000 1.054 154 V CA 0.216 62.515 62.300 -0.001 0.000 1.106 154 V CB 1.548 33.373 31.823 0.004 0.000 0.957 154 V HN 0.425 nan 8.190 nan 0.000 0.486 155 V N 3.016 122.913 119.914 -0.029 0.000 3.380 155 V HA 0.621 4.734 4.120 -0.011 0.000 0.277 155 V C 0.238 176.221 176.094 -0.184 0.000 1.590 155 V CA 0.859 63.084 62.300 -0.125 0.000 1.019 155 V CB 0.744 32.498 31.823 -0.115 0.000 0.828 155 V HN 1.025 nan 8.190 nan 0.000 0.427 156 A N 0.227 123.026 122.820 -0.034 0.000 2.581 156 A HA 0.698 5.011 4.320 -0.011 0.000 0.294 156 A C -2.033 175.601 177.584 0.083 0.000 1.035 156 A CA -0.312 51.737 52.037 0.019 0.000 0.684 156 A CB 1.227 20.296 19.000 0.116 0.000 1.282 156 A HN -0.038 nan 8.150 nan 0.000 0.417 157 I N 1.442 122.043 120.570 0.052 0.000 2.436 157 I HA 0.429 4.592 4.170 -0.011 0.000 0.289 157 I C -0.974 175.143 176.117 0.001 0.000 1.010 157 I CA -0.402 60.921 61.300 0.037 0.000 1.098 157 I CB 1.433 39.443 38.000 0.015 0.000 1.266 157 I HN 0.617 nan 8.210 nan 0.000 0.434 158 L N 7.437 128.656 121.223 -0.007 0.000 2.335 158 L HA 0.409 4.742 4.340 -0.011 0.000 0.268 158 L C 0.154 176.998 176.870 -0.044 0.000 1.037 158 L CA -0.039 54.743 54.840 -0.097 0.000 0.895 158 L CB 0.366 42.324 42.059 -0.168 0.000 1.266 158 L HN 0.559 nan 8.230 nan 0.000 0.439 159 K N 0.000 120.373 120.400 -0.045 0.000 2.780 159 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 159 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 159 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543