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 2w3t_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKAR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.031 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 V N 3.329 123.260 119.914 0.029 0.000 2.488 2 V HA 0.341 4.466 4.120 0.008 0.000 0.277 2 V C 0.027 176.127 176.094 0.009 0.000 1.046 2 V CA -0.172 62.144 62.300 0.027 0.000 0.986 2 V CB 0.251 32.094 31.823 0.033 0.000 0.989 2 V HN 0.637 nan 8.190 nan 0.000 0.475 3 L N 3.867 125.089 121.223 -0.002 0.000 2.375 3 L HA 0.494 4.838 4.340 0.008 0.000 0.268 3 L C 0.402 177.259 176.870 -0.022 0.000 1.058 3 L CA -0.554 54.276 54.840 -0.018 0.000 0.803 3 L CB 0.924 42.963 42.059 -0.033 0.000 1.212 3 L HN 0.587 nan 8.230 nan 0.000 0.451 4 Q N 1.105 120.884 119.800 -0.034 0.000 2.313 4 Q HA 0.234 4.579 4.340 0.008 0.000 0.266 4 Q C -1.213 174.754 176.000 -0.055 0.000 0.989 4 Q CA -0.397 55.378 55.803 -0.048 0.000 0.890 4 Q CB 1.264 29.964 28.738 -0.063 0.000 1.200 4 Q HN 0.425 nan 8.270 nan 0.000 0.396 5 V N 6.210 126.098 119.914 -0.044 0.000 2.407 5 V HA 0.224 4.349 4.120 0.008 0.000 0.278 5 V C 0.345 176.403 176.094 -0.059 0.000 1.037 5 V CA -0.522 61.769 62.300 -0.016 0.000 0.900 5 V CB 1.018 32.881 31.823 0.067 0.000 0.983 5 V HN 0.746 nan 8.190 nan 0.000 0.459 6 L N 5.602 126.804 121.223 -0.034 0.000 2.461 6 L HA 0.357 4.701 4.340 0.008 0.000 0.272 6 L C 0.195 177.140 176.870 0.125 0.000 1.197 6 L CA 0.089 54.907 54.840 -0.037 0.000 0.836 6 L CB 0.032 42.091 42.059 -0.000 0.000 1.105 6 L HN 0.665 nan 8.230 nan 0.000 0.477 7 H N 1.807 120.876 119.070 -0.002 0.000 2.621 7 H HA 0.426 4.987 4.556 0.008 0.000 0.360 7 H C -0.168 175.158 175.328 -0.004 0.000 1.163 7 H CA -1.283 54.766 56.048 0.002 0.000 1.194 7 H CB 2.124 31.889 29.762 0.005 0.000 1.649 7 H HN 0.541 nan 8.280 nan 0.000 0.532 8 I N 0.865 121.505 120.570 0.117 0.000 2.932 8 I HA 0.055 4.230 4.170 0.008 0.000 0.295 8 I C -1.930 174.219 176.117 0.052 0.000 1.227 8 I CA -1.385 59.941 61.300 0.044 0.000 1.429 8 I CB 0.368 38.358 38.000 -0.016 0.000 1.339 8 I HN 0.479 nan 8.210 nan 0.000 0.589 9 P HA 0.113 nan 4.420 nan 0.000 0.248 9 P C -0.463 176.841 177.300 0.007 0.000 1.708 9 P CA -0.123 62.981 63.100 0.006 0.000 1.062 9 P CB -0.100 31.599 31.700 -0.003 0.000 1.562 10 D N 1.490 121.901 120.400 0.019 0.000 2.472 10 D HA -0.063 4.582 4.640 0.008 0.000 0.248 10 D C 1.139 177.444 176.300 0.008 0.000 1.174 10 D CA 0.384 54.392 54.000 0.013 0.000 0.883 10 D CB 0.835 41.647 40.800 0.019 0.000 1.149 10 D HN 0.026 nan 8.370 nan 0.000 0.488 11 E N 3.473 123.671 120.200 -0.003 0.000 2.338 11 E HA -0.139 4.215 4.350 0.008 0.000 0.197 11 E C 1.651 178.239 176.600 -0.020 0.000 1.007 11 E CA 0.501 56.892 56.400 -0.015 0.000 0.849 11 E CB 0.168 29.853 29.700 -0.024 0.000 0.774 11 E HN 0.533 nan 8.360 nan 0.000 0.506 12 R N -0.023 120.478 120.500 0.000 0.000 2.189 12 R HA 0.009 4.354 4.340 0.008 0.000 0.223 12 R C 2.277 178.619 176.300 0.070 0.000 1.092 12 R CA 0.387 56.494 56.100 0.012 0.000 0.989 12 R CB -0.137 30.219 30.300 0.093 0.000 0.876 12 R HN 0.141 nan 8.270 nan 0.000 0.457 13 L N 0.372 121.632 121.223 0.062 0.000 2.456 13 L HA -0.073 4.272 4.340 0.008 0.000 0.224 13 L C 1.646 178.549 176.870 0.055 0.000 1.148 13 L CA 0.684 55.572 54.840 0.080 0.000 0.825 13 L CB -0.068 42.032 42.059 0.069 0.000 0.937 13 L HN 0.038 nan 8.230 nan 0.000 0.450 14 R N 0.068 120.571 120.500 0.006 0.000 2.334 14 R HA 0.157 4.502 4.340 0.008 0.000 0.216 14 R C 0.192 176.467 176.300 -0.041 0.000 0.905 14 R CA 0.061 56.149 56.100 -0.020 0.000 1.064 14 R CB -0.206 30.073 30.300 -0.037 0.000 1.046 14 R HN 0.266 nan 8.270 nan 0.000 0.508 15 K N 0.979 121.338 120.400 -0.069 0.000 2.350 15 K HA 0.185 4.510 4.320 0.008 0.000 0.279 15 K C -0.236 176.337 176.600 -0.045 0.000 1.027 15 K CA -0.183 56.021 56.287 -0.138 0.000 0.969 15 K CB 1.549 33.790 32.500 -0.433 0.000 0.954 15 K HN -0.248 nan 8.250 nan 0.000 0.474 16 V N 3.360 123.249 119.914 -0.042 0.000 2.408 16 V HA 0.126 4.251 4.120 0.008 0.000 0.267 16 V C 0.428 176.536 176.094 0.023 0.000 1.047 16 V CA -0.642 61.657 62.300 -0.001 0.000 0.937 16 V CB 0.701 32.517 31.823 -0.011 0.000 0.999 16 V HN 0.882 nan 8.190 nan 0.000 0.472 17 A N 6.311 129.169 122.820 0.063 0.000 2.498 17 A HA 0.311 4.635 4.320 0.008 0.000 0.239 17 A C 0.430 178.043 177.584 0.048 0.000 1.068 17 A CA -0.067 52.020 52.037 0.083 0.000 0.766 17 A CB 0.102 19.151 19.000 0.081 0.000 1.003 17 A HN 0.823 nan 8.150 nan 0.000 0.497 18 K N 2.284 122.713 120.400 0.049 0.000 2.144 18 K HA 0.379 4.704 4.320 0.008 0.000 0.270 18 K C -2.612 174.003 176.600 0.025 0.000 1.005 18 K CA -1.625 54.681 56.287 0.030 0.000 0.932 18 K CB 0.516 33.033 32.500 0.029 0.000 1.021 18 K HN 0.401 nan 8.250 nan 0.000 0.462 19 P HA -0.047 nan 4.420 nan 0.000 0.266 19 P C -0.624 176.684 177.300 0.014 0.000 1.195 19 P CA -0.204 62.904 63.100 0.013 0.000 0.768 19 P CB 0.434 32.139 31.700 0.008 0.000 0.838 20 V N 3.476 123.398 119.914 0.013 0.000 2.521 20 V HA -0.037 4.088 4.120 0.008 0.000 0.286 20 V C 1.793 177.895 176.094 0.013 0.000 1.034 20 V CA 0.609 62.917 62.300 0.014 0.000 1.045 20 V CB 0.299 32.132 31.823 0.016 0.000 0.974 20 V HN 0.695 nan 8.190 nan 0.000 0.480 21 E N 3.475 123.683 120.200 0.013 0.000 2.112 21 E HA -0.034 4.321 4.350 0.008 0.000 0.190 21 E C 0.757 177.365 176.600 0.013 0.000 0.979 21 E CA 0.680 57.087 56.400 0.012 0.000 0.814 21 E CB 0.425 30.132 29.700 0.011 0.000 0.762 21 E HN 0.797 nan 8.360 nan 0.000 0.460 22 E N -0.234 119.975 120.200 0.015 0.000 2.311 22 E HA 0.163 4.518 4.350 0.008 0.000 0.281 22 E C -1.564 175.049 176.600 0.021 0.000 0.905 22 E CA -0.449 55.961 56.400 0.018 0.000 0.778 22 E CB 2.051 31.760 29.700 0.015 0.000 1.240 22 E HN -0.111 nan 8.360 nan 0.000 0.410 23 V N 5.617 125.547 119.914 0.026 0.000 2.381 23 V HA 0.104 4.228 4.120 0.008 0.000 0.257 23 V C 0.231 176.341 176.094 0.027 0.000 1.057 23 V CA -0.081 62.237 62.300 0.031 0.000 1.013 23 V CB -0.837 31.012 31.823 0.042 0.000 1.069 23 V HN 0.563 nan 8.190 nan 0.000 0.484 24 N N 4.564 123.278 118.700 0.023 0.000 3.100 24 N HA 0.600 5.345 4.740 0.008 0.000 0.344 24 N C 1.038 176.560 175.510 0.021 0.000 1.413 24 N CA -0.276 52.786 53.050 0.020 0.000 0.752 24 N CB 0.972 39.469 38.487 0.016 0.000 1.519 24 N HN 0.233 nan 8.380 nan 0.000 0.620 25 A N -0.561 122.269 122.820 0.018 0.000 1.940 25 A HA -0.202 4.123 4.320 0.008 0.000 0.219 25 A C 1.929 179.524 177.584 0.017 0.000 1.176 25 A CA 2.185 54.233 52.037 0.018 0.000 0.631 25 A CB -1.108 17.901 19.000 0.015 0.000 0.814 25 A HN 0.817 nan 8.150 nan 0.000 0.446 26 E N 0.297 120.506 120.200 0.014 0.000 2.051 26 E HA -0.162 4.192 4.350 0.008 0.000 0.192 26 E C 1.735 178.341 176.600 0.011 0.000 0.991 26 E CA 1.446 57.853 56.400 0.011 0.000 0.799 26 E CB -0.284 29.420 29.700 0.007 0.000 0.748 26 E HN 0.468 nan 8.360 nan 0.000 0.449 27 I N 0.929 121.508 120.570 0.014 0.000 2.226 27 I HA -0.235 3.940 4.170 0.008 0.000 0.245 27 I C 2.309 178.440 176.117 0.023 0.000 1.100 27 I CA 1.408 62.717 61.300 0.015 0.000 1.374 27 I CB -1.330 36.681 38.000 0.019 0.000 1.057 27 I HN 0.312 nan 8.210 nan 0.000 0.413 28 Q N 0.007 119.826 119.800 0.031 0.000 2.124 28 Q HA -0.199 4.146 4.340 0.008 0.000 0.202 28 Q C 2.375 178.403 176.000 0.047 0.000 0.977 28 Q CA 1.230 57.059 55.803 0.045 0.000 0.850 28 Q CB -0.162 28.601 28.738 0.043 0.000 0.901 28 Q HN 0.411 nan 8.270 nan 0.000 0.429 29 R N 0.700 121.220 120.500 0.033 0.000 2.075 29 R HA -0.103 4.242 4.340 0.008 0.000 0.232 29 R C 2.131 178.447 176.300 0.026 0.000 1.126 29 R CA 1.042 57.161 56.100 0.031 0.000 0.963 29 R CB -0.117 30.195 30.300 0.020 0.000 0.858 29 R HN 0.206 nan 8.270 nan 0.000 0.435 30 I N 0.013 120.589 120.570 0.011 0.000 2.208 30 I HA -0.296 3.879 4.170 0.008 0.000 0.245 30 I C 2.165 178.273 176.117 -0.015 0.000 1.097 30 I CA 1.112 62.406 61.300 -0.010 0.000 1.363 30 I CB -0.203 37.782 38.000 -0.024 0.000 1.051 30 I HN 0.042 nan 8.210 nan 0.000 0.413 31 V N 0.800 120.717 119.914 0.006 0.000 2.287 31 V HA -0.313 3.812 4.120 0.008 0.000 0.248 31 V C 2.079 178.232 176.094 0.098 0.000 1.053 31 V CA 2.123 64.428 62.300 0.010 0.000 1.027 31 V CB -0.674 31.194 31.823 0.074 0.000 0.646 31 V HN 0.413 nan 8.190 nan 0.000 0.447 32 D N -0.115 120.372 120.400 0.145 0.000 2.117 32 D HA -0.146 4.499 4.640 0.008 0.000 0.197 32 D C 1.927 178.320 176.300 0.156 0.000 0.987 32 D CA 1.336 55.455 54.000 0.197 0.000 0.829 32 D CB -0.400 40.476 40.800 0.126 0.000 0.961 32 D HN 0.414 nan 8.370 nan 0.000 0.460 33 D N 0.046 120.492 120.400 0.077 0.000 2.144 33 D HA -0.089 4.555 4.640 0.008 0.000 0.199 33 D C 2.193 178.506 176.300 0.021 0.000 0.984 33 D CA 0.610 54.638 54.000 0.047 0.000 0.834 33 D CB -0.221 40.587 40.800 0.015 0.000 0.955 33 D HN 0.253 nan 8.370 nan 0.000 0.465 34 M N -0.534 119.044 119.600 -0.037 0.000 2.117 34 M HA -0.142 4.343 4.480 0.008 0.000 0.262 34 M C 1.983 178.185 176.300 -0.163 0.000 1.065 34 M CA 1.087 56.305 55.300 -0.137 0.000 1.114 34 M CB -0.276 32.184 32.600 -0.234 0.000 1.361 34 M HN -0.058 nan 8.290 nan 0.000 0.408 35 F N 1.046 120.961 119.950 -0.058 0.000 2.095 35 F HA -0.211 4.324 4.527 0.012 0.000 0.298 35 F C 2.410 178.201 175.800 -0.015 0.000 1.104 35 F CA 1.603 59.538 58.000 -0.109 0.000 1.232 35 F CB -0.726 38.286 39.000 0.021 0.000 0.987 35 F HN 0.196 nan 8.300 nan 0.000 0.475 36 E N -0.701 119.661 120.200 0.269 0.000 2.097 36 E HA -0.207 4.148 4.350 0.008 0.000 0.196 36 E C 2.111 178.799 176.600 0.147 0.000 1.000 36 E CA 1.956 58.489 56.400 0.222 0.000 0.804 36 E CB -0.429 29.356 29.700 0.142 0.000 0.740 36 E HN 0.373 nan 8.360 nan 0.000 0.454 37 T N 1.329 115.923 114.554 0.066 0.000 2.737 37 T HA -0.148 4.207 4.350 0.008 0.000 0.265 37 T C 1.853 176.558 174.700 0.009 0.000 1.038 37 T CA 1.106 63.221 62.100 0.026 0.000 1.144 37 T CB -0.171 68.688 68.868 -0.015 0.000 0.866 37 T HN 0.170 nan 8.240 nan 0.000 0.434 38 M N 0.014 119.575 119.600 -0.065 0.000 2.080 38 M HA -0.171 4.314 4.480 0.008 0.000 0.260 38 M C 1.946 178.215 176.300 -0.052 0.000 1.068 38 M CA 1.877 57.103 55.300 -0.125 0.000 1.109 38 M CB -0.284 32.147 32.600 -0.282 0.000 1.342 38 M HN 0.240 nan 8.290 nan 0.000 0.405 39 Y N 0.184 120.537 120.300 0.089 0.000 2.181 39 Y HA -0.095 4.461 4.550 0.010 0.000 0.288 39 Y C 2.695 178.624 175.900 0.048 0.000 1.146 39 Y CA 1.359 59.503 58.100 0.073 0.000 1.164 39 Y CB -1.354 37.154 38.460 0.080 0.000 0.982 39 Y HN 0.380 nan 8.280 nan 0.000 0.515 40 A N -0.013 122.924 122.820 0.195 0.000 1.933 40 A HA -0.147 4.177 4.320 0.008 0.000 0.218 40 A C 1.937 179.575 177.584 0.089 0.000 1.175 40 A CA 1.639 53.747 52.037 0.119 0.000 0.628 40 A CB -0.378 18.676 19.000 0.090 0.000 0.814 40 A HN 0.364 nan 8.150 nan 0.000 0.444 41 E N -0.339 119.907 120.200 0.077 0.000 2.489 41 E HA 0.019 4.374 4.350 0.008 0.000 0.193 41 E C -0.440 176.195 176.600 0.058 0.000 1.057 41 E CA 0.204 56.639 56.400 0.059 0.000 0.866 41 E CB -0.160 29.567 29.700 0.044 0.000 0.916 41 E HN 0.686 nan 8.360 nan 0.000 0.500 42 E N -0.009 120.241 120.200 0.084 0.000 2.360 42 E HA -0.182 4.173 4.350 0.008 0.000 0.238 42 E C 0.339 176.973 176.600 0.057 0.000 1.186 42 E CA 0.372 56.825 56.400 0.087 0.000 0.719 42 E CB -1.382 28.358 29.700 0.066 0.000 1.236 42 E HN 0.282 nan 8.360 nan 0.000 0.386 43 G N 0.166 108.987 108.800 0.035 0.000 2.511 43 G HA2 0.578 4.543 3.960 0.008 0.000 0.316 43 G HA3 0.578 4.543 3.960 0.008 0.000 0.316 43 G C 0.834 175.726 174.900 -0.013 0.000 1.210 43 G CA -0.240 44.860 45.100 -0.001 0.000 0.969 43 G HN 0.261 nan 8.290 nan 0.000 0.492 44 I N -2.846 117.706 120.570 -0.031 0.000 4.227 44 I HA 0.530 4.705 4.170 0.008 0.000 0.334 44 I C 0.625 176.716 176.117 -0.042 0.000 1.341 44 I CA -0.221 61.066 61.300 -0.022 0.000 1.123 44 I CB 0.765 38.758 38.000 -0.010 0.000 1.097 44 I HN 0.540 nan 8.210 nan 0.000 0.399 45 G N 1.579 110.340 108.800 -0.065 0.000 2.698 45 G HA2 0.655 4.620 3.960 0.008 0.000 0.293 45 G HA3 0.655 4.620 3.960 0.008 0.000 0.293 45 G C -2.269 172.590 174.900 -0.068 0.000 1.437 45 G CA -0.532 44.531 45.100 -0.061 0.000 0.852 45 G HN 0.056 nan 8.290 nan 0.000 0.499 46 L N 0.353 121.519 121.223 -0.096 0.000 2.513 46 L HA 0.841 5.186 4.340 0.008 0.000 0.261 46 L C -0.333 176.472 176.870 -0.109 0.000 0.945 46 L CA -0.411 54.361 54.840 -0.113 0.000 0.848 46 L CB 1.987 43.945 42.059 -0.168 0.000 1.334 46 L HN 1.176 nan 8.230 nan 0.000 0.407 47 A N 2.856 125.610 122.820 -0.110 0.000 2.325 47 A HA 0.785 5.110 4.320 0.008 0.000 0.333 47 A C 0.915 178.428 177.584 -0.119 0.000 1.155 47 A CA 0.010 52.001 52.037 -0.077 0.000 0.814 47 A CB 1.420 20.427 19.000 0.011 0.000 1.206 47 A HN 1.259 nan 8.150 nan 0.000 0.482 48 A N 1.295 124.058 122.820 -0.096 0.000 1.978 48 A HA -0.073 4.252 4.320 0.008 0.000 0.220 48 A C 2.018 179.502 177.584 -0.167 0.000 1.170 48 A CA 2.652 54.614 52.037 -0.124 0.000 0.636 48 A CB -1.212 17.727 19.000 -0.102 0.000 0.810 48 A HN 0.859 nan 8.150 nan 0.000 0.448 49 T N 0.386 114.875 114.554 -0.108 0.000 2.685 49 T HA -0.262 4.093 4.350 0.008 0.000 0.268 49 T C 1.916 176.558 174.700 -0.096 0.000 1.034 49 T CA 1.955 64.018 62.100 -0.061 0.000 1.149 49 T CB -0.365 68.559 68.868 0.095 0.000 0.860 49 T HN 0.702 nan 8.240 nan 0.000 0.449 50 Q N 0.553 120.263 119.800 -0.149 0.000 2.291 50 Q HA -0.019 4.326 4.340 0.008 0.000 0.205 50 Q C 2.062 177.996 176.000 -0.110 0.000 0.970 50 Q CA 0.997 56.708 55.803 -0.153 0.000 0.876 50 Q CB -0.200 28.386 28.738 -0.254 0.000 0.935 50 Q HN 0.605 nan 8.270 nan 0.000 0.455 51 V N -2.704 117.129 119.914 -0.135 0.000 3.177 51 V HA 0.200 4.325 4.120 0.008 0.000 0.342 51 V C -0.176 175.825 176.094 -0.154 0.000 1.379 51 V CA 0.255 62.483 62.300 -0.120 0.000 1.191 51 V CB -0.090 31.669 31.823 -0.106 0.000 1.167 51 V HN 0.207 nan 8.190 nan 0.000 0.471 52 D N 0.341 120.616 120.400 -0.210 0.000 2.870 52 D HA -0.219 4.426 4.640 0.008 0.000 0.228 52 D C -0.291 175.707 176.300 -0.502 0.000 1.147 52 D CA 1.103 54.926 54.000 -0.295 0.000 0.757 52 D CB -1.435 39.319 40.800 -0.077 0.000 1.091 52 D HN 0.716 nan 8.370 nan 0.000 0.429 53 I N 1.245 121.473 120.570 -0.571 0.000 2.411 53 I HA 0.168 4.343 4.170 0.008 0.000 0.284 53 I C 0.230 176.070 176.117 -0.461 0.000 1.012 53 I CA -0.797 60.257 61.300 -0.410 0.000 1.119 53 I CB 1.443 39.326 38.000 -0.195 0.000 1.261 53 I HN 0.028 nan 8.210 nan 0.000 0.448 54 H N 6.408 125.470 119.070 -0.013 0.000 2.553 54 H HA 0.371 4.926 4.556 -0.001 0.000 0.222 54 H C -0.498 174.826 175.328 -0.006 0.000 1.779 54 H CA -0.039 56.004 56.048 -0.009 0.000 1.241 54 H CB 0.154 29.911 29.762 -0.008 0.000 1.647 54 H HN 0.571 nan 8.280 nan 0.000 0.523 55 Q N 0.585 120.402 119.800 0.029 0.000 2.423 55 Q HA 0.392 4.737 4.340 0.008 0.000 0.278 55 Q C 0.023 176.032 176.000 0.014 0.000 1.097 55 Q CA -1.021 54.795 55.803 0.022 0.000 0.809 55 Q CB 2.623 31.364 28.738 0.004 0.000 1.391 55 Q HN 0.348 nan 8.270 nan 0.000 0.428 56 R N 1.708 122.219 120.500 0.018 0.000 2.878 56 R HA 0.285 4.630 4.340 0.008 0.000 0.239 56 R C -0.583 175.722 176.300 0.009 0.000 1.515 56 R CA 0.334 56.445 56.100 0.017 0.000 1.210 56 R CB -0.607 29.703 30.300 0.017 0.000 1.209 56 R HN 0.374 nan 8.270 nan 0.000 0.610 57 I N 3.062 123.630 120.570 -0.003 0.000 2.499 57 I HA 0.422 4.597 4.170 0.008 0.000 0.288 57 I C -0.371 175.724 176.117 -0.035 0.000 1.048 57 I CA -0.726 60.564 61.300 -0.017 0.000 1.062 57 I CB 2.107 40.086 38.000 -0.035 0.000 1.238 57 I HN 0.248 nan 8.210 nan 0.000 0.426 58 I N 6.302 126.851 120.570 -0.035 0.000 2.582 58 I HA 0.498 4.673 4.170 0.008 0.000 0.292 58 I C -0.653 175.384 176.117 -0.133 0.000 1.066 58 I CA -1.034 60.231 61.300 -0.059 0.000 1.053 58 I CB 2.449 40.452 38.000 0.006 0.000 1.241 58 I HN 0.295 nan 8.210 nan 0.000 0.421 59 V N 4.566 124.318 119.914 -0.269 0.000 2.628 59 V HA 0.733 4.858 4.120 0.008 0.000 0.306 59 V C -0.688 175.237 176.094 -0.281 0.000 1.045 59 V CA -0.451 61.550 62.300 -0.499 0.000 0.905 59 V CB 1.951 32.978 31.823 -1.327 0.000 0.997 59 V HN 0.607 nan 8.190 nan 0.000 0.436 60 I N 2.908 123.431 120.570 -0.078 0.000 2.722 60 I HA 0.611 4.786 4.170 0.008 0.000 0.295 60 I C -1.669 174.553 176.117 0.175 0.000 1.161 60 I CA -0.201 61.121 61.300 0.036 0.000 1.032 60 I CB 2.453 40.488 38.000 0.058 0.000 1.244 60 I HN 0.779 nan 8.210 nan 0.000 0.421 61 D N 4.413 124.885 120.400 0.120 0.000 2.478 61 D HA 0.224 4.869 4.640 0.008 0.000 0.240 61 D C 0.090 176.453 176.300 0.106 0.000 1.364 61 D CA -0.304 53.790 54.000 0.157 0.000 0.987 61 D CB 2.015 42.973 40.800 0.262 0.000 1.328 61 D HN 0.297 nan 8.370 nan 0.000 0.584 62 V N 1.557 121.519 119.914 0.080 0.000 3.649 62 V HA 0.243 4.368 4.120 0.008 0.000 0.275 62 V C 0.862 176.987 176.094 0.053 0.000 1.281 62 V CA 0.295 62.627 62.300 0.053 0.000 1.143 62 V CB -0.667 31.177 31.823 0.035 0.000 0.892 62 V HN 0.453 nan 8.190 nan 0.000 0.441 63 S N -0.247 115.494 115.700 0.067 0.000 2.580 63 S HA 0.244 4.719 4.470 0.008 0.000 0.274 63 S C 0.973 175.602 174.600 0.049 0.000 1.329 63 S CA 0.345 58.575 58.200 0.050 0.000 1.036 63 S CB 1.579 64.806 63.200 0.045 0.000 0.919 63 S HN 0.566 nan 8.310 nan 0.000 0.515 64 E N 1.807 122.025 120.200 0.029 0.000 2.077 64 E HA -0.199 4.156 4.350 0.008 0.000 0.193 64 E C 0.827 177.438 176.600 0.019 0.000 0.989 64 E CA 1.190 57.604 56.400 0.023 0.000 0.800 64 E CB -0.138 29.569 29.700 0.012 0.000 0.746 64 E HN 0.730 nan 8.360 nan 0.000 0.452 65 N N 0.636 119.341 118.700 0.009 0.000 2.461 65 N HA -0.015 4.729 4.740 0.008 0.000 0.188 65 N C -0.384 175.110 175.510 -0.026 0.000 1.134 65 N CA 0.252 53.295 53.050 -0.011 0.000 0.878 65 N CB 0.245 38.720 38.487 -0.019 0.000 0.972 65 N HN 0.085 nan 8.380 nan 0.000 0.456 66 R N 0.885 121.394 120.500 0.015 0.000 3.525 66 R HA -0.148 4.196 4.340 0.008 0.000 0.276 66 R C -0.792 175.474 176.300 -0.057 0.000 1.116 66 R CA 0.989 57.110 56.100 0.035 0.000 0.745 66 R CB -2.640 27.626 30.300 -0.057 0.000 1.185 66 R HN 0.497 nan 8.270 nan 0.000 0.454 67 D N -1.293 119.097 120.400 -0.017 0.000 2.740 67 D HA 0.128 4.773 4.640 0.008 0.000 0.301 67 D C -0.297 175.989 176.300 -0.024 0.000 1.408 67 D CA -0.341 53.626 54.000 -0.055 0.000 0.808 67 D CB 0.312 41.069 40.800 -0.071 0.000 1.128 67 D HN 0.326 nan 8.370 nan 0.000 0.465 68 E N 0.902 121.116 120.200 0.024 0.000 2.873 68 E HA 0.279 4.634 4.350 0.008 0.000 0.232 68 E C -0.565 176.064 176.600 0.048 0.000 1.123 68 E CA -0.536 55.876 56.400 0.020 0.000 0.809 68 E CB 1.362 31.080 29.700 0.030 0.000 1.366 68 E HN 0.035 nan 8.360 nan 0.000 0.400 69 R N 1.748 122.233 120.500 -0.025 0.000 2.347 69 R HA 0.323 4.668 4.340 0.008 0.000 0.304 69 R C -0.484 175.883 176.300 0.111 0.000 1.072 69 R CA -0.460 55.616 56.100 -0.039 0.000 0.980 69 R CB 0.652 30.636 30.300 -0.526 0.000 0.986 69 R HN 0.208 nan 8.270 nan 0.000 0.448 70 L N 3.628 125.022 121.223 0.284 0.000 2.362 70 L HA 0.425 4.770 4.340 0.008 0.000 0.275 70 L C -1.173 175.860 176.870 0.272 0.000 0.998 70 L CA -0.629 54.331 54.840 0.201 0.000 0.820 70 L CB 2.152 44.295 42.059 0.140 0.000 1.270 70 L HN 0.290 nan 8.230 nan 0.000 0.415 71 V N 6.442 126.477 119.914 0.201 0.000 2.409 71 V HA 0.455 4.580 4.120 0.008 0.000 0.291 71 V C -0.343 175.899 176.094 0.247 0.000 1.020 71 V CA -0.481 61.927 62.300 0.180 0.000 0.848 71 V CB 1.571 33.507 31.823 0.187 0.000 0.990 71 V HN 0.593 nan 8.190 nan 0.000 0.430 72 L N 6.543 127.876 121.223 0.182 0.000 2.295 72 L HA 0.610 4.955 4.340 0.008 0.000 0.281 72 L C -0.600 176.328 176.870 0.097 0.000 1.018 72 L CA -0.211 54.739 54.840 0.183 0.000 0.841 72 L CB 1.252 43.385 42.059 0.122 0.000 1.218 72 L HN 0.463 nan 8.230 nan 0.000 0.424 73 I N 3.919 124.552 120.570 0.105 0.000 2.354 73 I HA 0.293 4.468 4.170 0.008 0.000 0.292 73 I C -0.040 176.091 176.117 0.023 0.000 0.989 73 I CA -0.546 60.787 61.300 0.056 0.000 1.188 73 I CB 1.325 39.364 38.000 0.066 0.000 1.342 73 I HN 0.623 nan 8.210 nan 0.000 0.457 74 N N 3.865 122.571 118.700 0.010 0.000 2.725 74 N HA -0.122 4.623 4.740 0.008 0.000 0.251 74 N C -2.390 173.101 175.510 -0.032 0.000 1.031 74 N CA 0.262 53.307 53.050 -0.007 0.000 0.720 74 N CB -1.371 37.112 38.487 -0.007 0.000 0.930 74 N HN 0.393 nan 8.380 nan 0.000 0.543 75 P HA 0.134 nan 4.420 nan 0.000 0.271 75 P C -0.274 176.998 177.300 -0.046 0.000 1.218 75 P CA 0.606 63.671 63.100 -0.058 0.000 0.780 75 P CB 0.920 32.605 31.700 -0.025 0.000 0.901 76 E N 1.139 121.300 120.200 -0.064 0.000 2.256 76 E HA 0.332 4.687 4.350 0.008 0.000 0.268 76 E C -0.939 175.635 176.600 -0.042 0.000 0.877 76 E CA -1.107 55.267 56.400 -0.044 0.000 0.757 76 E CB 1.879 31.552 29.700 -0.046 0.000 1.183 76 E HN 0.271 nan 8.360 nan 0.000 0.418 77 L N 4.509 125.718 121.223 -0.023 0.000 2.315 77 L HA 0.171 4.516 4.340 0.008 0.000 0.283 77 L C -0.036 176.824 176.870 -0.017 0.000 1.089 77 L CA 0.540 55.370 54.840 -0.016 0.000 0.833 77 L CB 0.215 42.271 42.059 -0.004 0.000 1.170 77 L HN 0.730 nan 8.230 nan 0.000 0.442 78 L N 3.951 125.162 121.223 -0.020 0.000 2.221 78 L HA 0.271 4.616 4.340 0.008 0.000 0.202 78 L C 0.508 177.373 176.870 -0.009 0.000 1.074 78 L CA 0.260 55.089 54.840 -0.017 0.000 0.795 78 L CB -0.089 41.956 42.059 -0.023 0.000 0.960 78 L HN 0.760 nan 8.230 nan 0.000 0.458 79 E N 0.444 120.640 120.200 -0.006 0.000 2.423 79 E HA 0.477 4.832 4.350 0.008 0.000 0.280 79 E C -1.498 175.102 176.600 0.001 0.000 1.030 79 E CA -1.038 55.361 56.400 -0.002 0.000 0.812 79 E CB 2.178 31.878 29.700 -0.001 0.000 1.313 79 E HN 0.045 nan 8.360 nan 0.000 0.456 80 K N -0.088 120.313 120.400 0.001 0.000 2.508 80 K HA 0.725 5.049 4.320 0.008 0.000 0.260 80 K C -1.259 175.342 176.600 0.001 0.000 0.949 80 K CA -0.735 55.553 56.287 0.002 0.000 0.834 80 K CB 2.197 34.698 32.500 0.002 0.000 1.365 80 K HN 0.750 nan 8.250 nan 0.000 0.437 81 S N -0.233 115.467 115.700 0.000 0.000 2.588 81 S HA 0.806 5.281 4.470 0.008 0.000 0.269 81 S C 0.026 174.624 174.600 -0.003 0.000 1.157 81 S CA -0.276 57.923 58.200 -0.001 0.000 0.824 81 S CB 1.073 64.274 63.200 0.000 0.000 1.126 81 S HN 1.712 nan 8.310 nan 0.000 0.464 82 G N 0.661 109.459 108.800 -0.004 0.000 2.829 82 G HA2 0.067 4.032 3.960 0.008 0.000 0.628 82 G HA3 0.067 4.032 3.960 0.008 0.000 0.628 82 G C -1.102 173.792 174.900 -0.011 0.000 1.412 82 G CA -0.276 44.820 45.100 -0.007 0.000 0.864 82 G HN 1.002 nan 8.290 nan 0.000 0.544 83 E N -0.546 119.646 120.200 -0.014 0.000 2.256 83 E HA 0.681 5.036 4.350 0.008 0.000 0.268 83 E C -0.118 176.468 176.600 -0.023 0.000 0.877 83 E CA -0.328 56.061 56.400 -0.020 0.000 0.757 83 E CB 2.379 32.069 29.700 -0.018 0.000 1.183 83 E HN 0.646 nan 8.360 nan 0.000 0.418 84 T N 0.817 115.351 114.554 -0.032 0.000 2.647 84 T HA 0.866 5.221 4.350 0.008 0.000 0.295 84 T C -1.473 173.197 174.700 -0.050 0.000 1.126 84 T CA -0.251 61.828 62.100 -0.035 0.000 1.040 84 T CB 1.837 70.687 68.868 -0.030 0.000 1.472 84 T HN 0.637 nan 8.240 nan 0.000 0.500 85 G N 1.075 109.844 108.800 -0.052 0.000 2.318 85 G HA2 0.492 4.457 3.960 0.008 0.000 0.306 85 G HA3 0.492 4.457 3.960 0.008 0.000 0.306 85 G C -1.430 173.432 174.900 -0.064 0.000 1.696 85 G CA -0.209 44.849 45.100 -0.069 0.000 0.905 85 G HN 1.027 nan 8.290 nan 0.000 0.700 86 I N -2.090 118.434 120.570 -0.076 0.000 3.239 86 I HA 0.770 4.945 4.170 0.008 0.000 0.314 86 I C -0.434 175.620 176.117 -0.105 0.000 1.126 86 I CA -1.383 59.871 61.300 -0.076 0.000 0.973 86 I CB 2.187 40.146 38.000 -0.067 0.000 1.252 86 I HN 0.261 nan 8.210 nan 0.000 0.463 87 E N 2.695 122.833 120.200 -0.103 0.000 2.265 87 E HA 0.187 4.542 4.350 0.008 0.000 0.272 87 E C -0.908 175.583 176.600 -0.181 0.000 1.067 87 E CA 0.253 56.569 56.400 -0.140 0.000 0.900 87 E CB 0.672 30.311 29.700 -0.102 0.000 1.017 87 E HN 0.525 nan 8.360 nan 0.000 0.431 88 E N 1.088 121.109 120.200 -0.297 0.000 2.191 88 E HA 0.509 4.864 4.350 0.008 0.000 0.274 88 E C 0.160 176.494 176.600 -0.443 0.000 0.948 88 E CA -0.690 55.513 56.400 -0.327 0.000 0.802 88 E CB 1.772 31.294 29.700 -0.297 0.000 1.137 88 E HN 0.502 nan 8.360 nan 0.000 0.397 89 G N 0.354 109.031 108.800 -0.204 0.000 2.705 89 G HA2 0.520 4.485 3.960 0.008 0.000 0.299 89 G HA3 0.520 4.485 3.960 0.008 0.000 0.299 89 G C -1.262 173.776 174.900 0.231 0.000 1.315 89 G CA -0.383 44.713 45.100 -0.007 0.000 1.045 89 G HN 0.592 nan 8.290 nan 0.000 0.517 90 C N 0.075 119.598 119.300 0.370 0.000 2.931 90 C HA 0.385 4.850 4.460 0.008 0.000 0.370 90 C C 1.462 176.579 174.990 0.211 0.000 1.071 90 C CA -0.692 58.571 59.018 0.407 0.000 1.266 90 C CB 0.019 28.140 27.740 0.635 0.000 1.691 90 C HN 0.717 nan 8.230 nan 0.000 0.511 91 L N 3.151 124.461 121.223 0.145 0.000 2.265 91 L HA -0.048 4.297 4.340 0.008 0.000 0.215 91 L C 2.209 179.100 176.870 0.035 0.000 1.117 91 L CA 1.459 56.337 54.840 0.063 0.000 0.782 91 L CB -0.255 41.834 42.059 0.050 0.000 0.914 91 L HN 0.787 nan 8.230 nan 0.000 0.441 92 S N -0.511 115.244 115.700 0.092 0.000 2.558 92 S HA 0.239 4.714 4.470 0.008 0.000 0.217 92 S C 0.955 175.551 174.600 -0.007 0.000 0.975 92 S CA 0.304 58.559 58.200 0.091 0.000 0.912 92 S CB 0.132 63.404 63.200 0.121 0.000 0.776 92 S HN 0.271 nan 8.310 nan 0.000 0.526 93 I N 2.511 123.067 120.570 -0.023 0.000 2.925 93 I HA 0.240 4.415 4.170 0.008 0.000 0.296 93 I C -2.795 173.300 176.117 -0.037 0.000 1.413 93 I CA -2.192 59.072 61.300 -0.060 0.000 0.932 93 I CB 1.160 39.086 38.000 -0.124 0.000 1.873 93 I HN -0.167 nan 8.210 nan 0.000 0.619 94 P HA -0.012 nan 4.420 nan 0.000 0.262 94 P C 0.301 177.582 177.300 -0.031 0.000 1.182 94 P CA 0.817 63.834 63.100 -0.138 0.000 0.761 94 P CB 0.608 32.140 31.700 -0.281 0.000 0.795 95 E N -1.272 118.933 120.200 0.009 0.000 3.799 95 E HA -0.189 4.166 4.350 0.008 0.000 0.320 95 E C 0.162 176.798 176.600 0.060 0.000 0.760 95 E CA 1.253 57.671 56.400 0.029 0.000 1.153 95 E CB -1.349 28.360 29.700 0.015 0.000 1.589 95 E HN 0.595 nan 8.360 nan 0.000 0.448 96 Q N 0.527 120.393 119.800 0.110 0.000 2.199 96 Q HA 0.602 4.947 4.340 0.008 0.000 0.232 96 Q C 0.922 177.055 176.000 0.222 0.000 0.969 96 Q CA -0.199 55.709 55.803 0.175 0.000 0.925 96 Q CB 1.627 30.493 28.738 0.213 0.000 1.198 96 Q HN 0.401 nan 8.270 nan 0.000 0.494 97 R N -1.624 118.989 120.500 0.188 0.000 2.692 97 R HA 0.896 5.241 4.340 0.008 0.000 0.269 97 R C -1.775 174.480 176.300 -0.075 0.000 1.030 97 R CA -0.901 55.167 56.100 -0.052 0.000 0.882 97 R CB 1.289 31.553 30.300 -0.061 0.000 1.250 97 R HN 0.581 nan 8.270 nan 0.000 0.465 98 A N 1.678 124.285 122.820 -0.355 0.000 2.604 98 A HA 0.456 4.780 4.320 0.008 0.000 0.295 98 A C -1.727 175.733 177.584 -0.207 0.000 1.067 98 A CA -0.837 51.105 52.037 -0.159 0.000 0.683 98 A CB 1.725 20.753 19.000 0.047 0.000 1.281 98 A HN 0.645 nan 8.150 nan 0.000 0.407 99 L N 1.914 123.078 121.223 -0.099 0.000 2.418 99 L HA 0.518 4.863 4.340 0.008 0.000 0.274 99 L C -0.699 176.115 176.870 -0.093 0.000 1.135 99 L CA 0.511 55.294 54.840 -0.094 0.000 0.870 99 L CB 0.568 42.595 42.059 -0.054 0.000 1.154 99 L HN 0.425 nan 8.230 nan 0.000 0.462 100 V N 7.497 127.330 119.914 -0.136 0.000 2.378 100 V HA 0.413 4.538 4.120 0.008 0.000 0.288 100 V C -2.113 173.862 176.094 -0.198 0.000 1.016 100 V CA -1.611 60.578 62.300 -0.184 0.000 0.840 100 V CB 1.351 33.041 31.823 -0.221 0.000 0.994 100 V HN 0.715 nan 8.190 nan 0.000 0.431 101 P HA 0.323 nan 4.420 nan 0.000 0.267 101 P C -0.391 176.786 177.300 -0.205 0.000 1.205 101 P CA 0.043 63.046 63.100 -0.162 0.000 0.765 101 P CB 0.543 32.173 31.700 -0.118 0.000 0.828 102 R N 1.581 122.003 120.500 -0.129 0.000 2.817 102 R HA 0.717 5.061 4.340 0.008 0.000 0.268 102 R C -0.761 175.505 176.300 -0.058 0.000 1.027 102 R CA -1.199 54.838 56.100 -0.104 0.000 0.928 102 R CB 1.450 31.698 30.300 -0.087 0.000 1.228 102 R HN 0.418 nan 8.270 nan 0.000 0.469 103 A N 0.943 123.740 122.820 -0.038 0.000 2.425 103 A HA 0.101 4.426 4.320 0.008 0.000 0.249 103 A C 1.093 178.667 177.584 -0.018 0.000 1.084 103 A CA -0.078 51.946 52.037 -0.021 0.000 0.781 103 A CB 0.391 19.385 19.000 -0.010 0.000 1.019 103 A HN 0.738 nan 8.150 nan 0.000 0.490 104 E N 1.035 121.227 120.200 -0.014 0.000 2.107 104 E HA -0.047 4.308 4.350 0.008 0.000 0.191 104 E C 0.244 176.842 176.600 -0.003 0.000 0.982 104 E CA 1.086 57.480 56.400 -0.010 0.000 0.809 104 E CB 0.127 29.822 29.700 -0.009 0.000 0.756 104 E HN 0.609 nan 8.360 nan 0.000 0.459 105 K N -0.037 120.363 120.400 -0.000 0.000 2.378 105 K HA 0.358 4.683 4.320 0.008 0.000 0.252 105 K C -1.099 175.505 176.600 0.007 0.000 0.931 105 K CA -0.641 55.650 56.287 0.005 0.000 0.794 105 K CB 2.034 34.537 32.500 0.005 0.000 1.181 105 K HN -0.091 nan 8.250 nan 0.000 0.425 106 V N -0.132 119.789 119.914 0.012 0.000 2.925 106 V HA 0.627 4.751 4.120 0.008 0.000 0.311 106 V C -1.325 174.777 176.094 0.014 0.000 1.104 106 V CA -0.986 61.321 62.300 0.012 0.000 0.954 106 V CB 1.770 33.601 31.823 0.014 0.000 1.022 106 V HN 0.788 nan 8.190 nan 0.000 0.427 107 K N 3.367 123.771 120.400 0.007 0.000 2.323 107 K HA 0.795 5.120 4.320 0.008 0.000 0.259 107 K C -1.211 175.381 176.600 -0.013 0.000 0.947 107 K CA -0.730 55.559 56.287 0.003 0.000 0.819 107 K CB 1.741 34.242 32.500 0.002 0.000 1.109 107 K HN 0.928 nan 8.250 nan 0.000 0.429 108 I N 0.497 121.051 120.570 -0.027 0.000 2.892 108 I HA 0.607 4.782 4.170 0.008 0.000 0.306 108 I C -0.899 175.133 176.117 -0.141 0.000 1.078 108 I CA -0.947 60.312 61.300 -0.069 0.000 1.032 108 I CB 1.883 39.846 38.000 -0.061 0.000 1.229 108 I HN 0.603 nan 8.210 nan 0.000 0.435 109 R N 3.497 123.890 120.500 -0.179 0.000 2.740 109 R HA 1.017 5.362 4.340 0.008 0.000 0.282 109 R C -1.125 174.963 176.300 -0.352 0.000 0.969 109 R CA -0.757 55.175 56.100 -0.280 0.000 0.918 109 R CB 1.944 32.144 30.300 -0.167 0.000 1.175 109 R HN 1.078 nan 8.270 nan 0.000 0.464 110 A N 2.579 125.051 122.820 -0.581 0.000 2.557 110 A HA 0.563 4.888 4.320 0.008 0.000 0.292 110 A C -1.597 175.796 177.584 -0.318 0.000 1.139 110 A CA -1.048 50.723 52.037 -0.443 0.000 0.665 110 A CB 1.295 20.028 19.000 -0.445 0.000 1.285 110 A HN 0.585 nan 8.150 nan 0.000 0.433 111 L N 1.357 122.565 121.223 -0.025 0.000 2.325 111 L HA 0.478 4.823 4.340 0.008 0.000 0.278 111 L C -0.155 176.941 176.870 0.376 0.000 1.023 111 L CA -0.948 53.991 54.840 0.165 0.000 0.811 111 L CB 1.610 43.726 42.059 0.095 0.000 1.249 111 L HN 0.955 nan 8.230 nan 0.000 0.431 112 D N 0.916 121.564 120.400 0.414 0.000 2.440 112 D HA 0.079 4.724 4.640 0.008 0.000 0.269 112 D C 0.976 177.361 176.300 0.142 0.000 1.249 112 D CA -0.544 53.604 54.000 0.246 0.000 1.055 112 D CB 0.556 41.358 40.800 0.004 0.000 1.104 112 D HN 0.392 nan 8.370 nan 0.000 0.561 113 R N -0.752 119.806 120.500 0.097 0.000 2.152 113 R HA -0.121 4.224 4.340 0.008 0.000 0.232 113 R C 0.186 176.526 176.300 0.067 0.000 1.117 113 R CA 1.260 57.414 56.100 0.090 0.000 0.981 113 R CB -0.142 30.218 30.300 0.100 0.000 0.870 113 R HN 0.464 nan 8.270 nan 0.000 0.451 114 D N -1.107 119.326 120.400 0.055 0.000 2.339 114 D HA 0.090 4.735 4.640 0.008 0.000 0.217 114 D C 0.816 177.148 176.300 0.053 0.000 1.050 114 D CA 0.874 54.901 54.000 0.045 0.000 0.856 114 D CB 0.759 41.577 40.800 0.030 0.000 0.922 114 D HN 0.490 nan 8.370 nan 0.000 0.518 115 G N 1.616 110.460 108.800 0.072 0.000 2.143 115 G HA2 -0.255 3.710 3.960 0.008 0.000 0.248 115 G HA3 -0.255 3.710 3.960 0.008 0.000 0.248 115 G C 0.183 175.132 174.900 0.082 0.000 0.991 115 G CA -0.098 45.046 45.100 0.074 0.000 0.689 115 G HN 0.117 nan 8.290 nan 0.000 0.522 116 K N 1.191 121.651 120.400 0.100 0.000 2.234 116 K HA 0.434 4.759 4.320 0.008 0.000 0.282 116 K C -2.283 174.427 176.600 0.183 0.000 1.039 116 K CA -2.127 54.225 56.287 0.108 0.000 0.928 116 K CB 1.815 34.365 32.500 0.082 0.000 1.039 116 K HN 0.201 nan 8.250 nan 0.000 0.470 117 P HA 0.214 nan 4.420 nan 0.000 0.275 117 P C -0.743 176.699 177.300 0.237 0.000 1.228 117 P CA -0.215 62.966 63.100 0.136 0.000 0.786 117 P CB 0.324 32.057 31.700 0.054 0.000 0.927 118 F N -1.296 118.665 119.950 0.018 0.000 2.686 118 F HA 0.649 5.179 4.527 0.004 0.000 0.311 118 F C -1.202 174.609 175.800 0.018 0.000 1.128 118 F CA -1.162 56.849 58.000 0.018 0.000 0.946 118 F CB 1.429 40.442 39.000 0.021 0.000 1.336 118 F HN 0.193 nan 8.300 nan 0.000 0.457 119 E N 1.530 121.769 120.200 0.065 0.000 2.277 119 E HA 0.711 5.066 4.350 0.008 0.000 0.266 119 E C -1.986 174.704 176.600 0.150 0.000 0.901 119 E CA -1.240 55.137 56.400 -0.038 0.000 0.782 119 E CB 3.114 32.806 29.700 -0.013 0.000 1.228 119 E HN 0.682 nan 8.360 nan 0.000 0.424 120 L N 0.767 122.040 121.223 0.084 0.000 2.493 120 L HA 0.342 4.687 4.340 0.008 0.000 0.265 120 L C -1.397 175.518 176.870 0.075 0.000 0.954 120 L CA -0.215 54.715 54.840 0.150 0.000 0.844 120 L CB 2.023 44.245 42.059 0.271 0.000 1.302 120 L HN 0.456 nan 8.230 nan 0.000 0.405 121 E N 3.659 123.899 120.200 0.067 0.000 2.156 121 E HA 0.752 5.107 4.350 0.008 0.000 0.279 121 E C -1.063 175.566 176.600 0.048 0.000 0.965 121 E CA -0.653 55.774 56.400 0.045 0.000 0.789 121 E CB 1.833 31.554 29.700 0.034 0.000 1.098 121 E HN 0.768 nan 8.360 nan 0.000 0.397 122 A N 3.578 126.422 122.820 0.041 0.000 2.413 122 A HA 0.670 4.995 4.320 0.008 0.000 0.307 122 A C -1.132 176.468 177.584 0.026 0.000 1.087 122 A CA -0.759 51.302 52.037 0.040 0.000 0.750 122 A CB 1.395 20.424 19.000 0.050 0.000 1.296 122 A HN 0.696 nan 8.150 nan 0.000 0.423 123 D N -1.030 119.384 120.400 0.022 0.000 2.752 123 D HA 0.686 5.331 4.640 0.008 0.000 0.313 123 D C 0.594 176.901 176.300 0.011 0.000 1.225 123 D CA 0.094 54.102 54.000 0.014 0.000 0.976 123 D CB 0.140 40.946 40.800 0.010 0.000 1.443 123 D HN 1.738 nan 8.370 nan 0.000 0.515 124 G N -0.511 108.291 108.800 0.004 0.000 2.582 124 G HA2 -0.307 3.658 3.960 0.008 0.000 0.288 124 G HA3 -0.307 3.658 3.960 0.008 0.000 0.288 124 G C 0.707 175.607 174.900 -0.001 0.000 1.247 124 G CA 0.503 45.603 45.100 0.000 0.000 0.972 124 G HN 1.017 nan 8.290 nan 0.000 0.557 125 L N -0.295 120.927 121.223 -0.001 0.000 2.079 125 L HA 0.067 4.411 4.340 0.008 0.000 0.210 125 L C 2.717 179.590 176.870 0.005 0.000 1.081 125 L CA 2.966 57.803 54.840 -0.005 0.000 0.752 125 L CB -0.762 41.293 42.059 -0.006 0.000 0.896 125 L HN 0.790 nan 8.230 nan 0.000 0.433 126 L N -0.084 121.148 121.223 0.016 0.000 2.012 126 L HA -0.147 4.198 4.340 0.008 0.000 0.210 126 L C 2.514 179.404 176.870 0.033 0.000 1.073 126 L CA 2.205 57.063 54.840 0.029 0.000 0.748 126 L CB -1.217 40.865 42.059 0.038 0.000 0.891 126 L HN 0.291 nan 8.230 nan 0.000 0.431 127 A N -0.370 122.465 122.820 0.026 0.000 1.902 127 A HA -0.190 4.135 4.320 0.008 0.000 0.217 127 A C 2.275 179.873 177.584 0.023 0.000 1.181 127 A CA 2.108 54.160 52.037 0.025 0.000 0.623 127 A CB -0.895 18.114 19.000 0.016 0.000 0.818 127 A HN 0.529 nan 8.150 nan 0.000 0.443 128 I N -0.743 119.835 120.570 0.013 0.000 2.163 128 I HA -0.342 3.832 4.170 0.008 0.000 0.243 128 I C 2.596 178.738 176.117 0.042 0.000 1.085 128 I CA 1.236 62.542 61.300 0.011 0.000 1.347 128 I CB -0.547 37.445 38.000 -0.013 0.000 1.044 128 I HN 0.390 nan 8.210 nan 0.000 0.408 129 C N 0.793 120.111 119.300 0.029 0.000 2.413 129 C HA -0.180 4.285 4.460 0.008 0.000 0.277 129 C C 2.758 177.802 174.990 0.090 0.000 1.228 129 C CA 0.782 59.823 59.018 0.038 0.000 1.731 129 C CB -0.822 26.926 27.740 0.013 0.000 2.042 129 C HN 0.425 nan 8.230 nan 0.000 0.468 130 I N 0.386 121.000 120.570 0.073 0.000 2.151 130 I HA -0.346 3.828 4.170 0.008 0.000 0.243 130 I C 2.678 178.846 176.117 0.086 0.000 1.080 130 I CA 1.817 63.163 61.300 0.077 0.000 1.339 130 I CB -0.576 37.461 38.000 0.062 0.000 1.039 130 I HN 0.516 nan 8.210 nan 0.000 0.409 131 Q N -0.682 119.164 119.800 0.077 0.000 2.046 131 Q HA -0.274 4.071 4.340 0.008 0.000 0.200 131 Q C 2.147 178.205 176.000 0.096 0.000 0.975 131 Q CA 1.915 57.759 55.803 0.068 0.000 0.836 131 Q CB -0.365 28.395 28.738 0.037 0.000 0.896 131 Q HN 0.588 nan 8.270 nan 0.000 0.428 132 H N 0.613 119.696 119.070 0.022 0.000 2.319 132 H HA -0.148 4.412 4.556 0.007 0.000 0.297 132 H C 1.805 177.153 175.328 0.033 0.000 1.097 132 H CA 1.710 57.773 56.048 0.025 0.000 1.285 132 H CB 0.365 30.154 29.762 0.045 0.000 1.368 132 H HN 0.131 nan 8.280 nan 0.000 0.495 133 E N 0.161 120.544 120.200 0.304 0.000 2.107 133 E HA -0.134 4.221 4.350 0.008 0.000 0.191 133 E C 2.363 179.066 176.600 0.172 0.000 0.982 133 E CA 0.934 57.512 56.400 0.297 0.000 0.809 133 E CB -0.198 29.625 29.700 0.207 0.000 0.756 133 E HN 0.647 nan 8.360 nan 0.000 0.459 134 M N 0.708 120.371 119.600 0.105 0.000 2.229 134 M HA -0.145 4.340 4.480 0.008 0.000 0.264 134 M C 1.518 177.844 176.300 0.044 0.000 1.063 134 M CA 1.076 56.416 55.300 0.067 0.000 1.114 134 M CB -0.157 32.472 32.600 0.048 0.000 1.387 134 M HN -0.100 nan 8.290 nan 0.000 0.420 135 D N -0.291 120.112 120.400 0.005 0.000 2.123 135 D HA -0.188 4.456 4.640 0.008 0.000 0.196 135 D C 1.922 178.185 176.300 -0.062 0.000 0.992 135 D CA 1.242 55.211 54.000 -0.053 0.000 0.833 135 D CB -0.431 40.299 40.800 -0.117 0.000 0.954 135 D HN 0.366 nan 8.370 nan 0.000 0.455 136 H N 0.091 119.156 119.070 -0.009 0.000 2.352 136 H HA -0.056 4.506 4.556 0.009 0.000 0.299 136 H C 2.285 177.622 175.328 0.015 0.000 1.097 136 H CA 0.726 56.774 56.048 -0.000 0.000 1.311 136 H CB -0.373 29.405 29.762 0.027 0.000 1.377 136 H HN 0.219 nan 8.280 nan 0.000 0.504 137 L N 0.930 122.240 121.223 0.146 0.000 2.353 137 L HA -0.087 4.257 4.340 0.008 0.000 0.220 137 L C 1.853 178.761 176.870 0.063 0.000 1.133 137 L CA 0.689 55.585 54.840 0.094 0.000 0.798 137 L CB -0.091 42.009 42.059 0.068 0.000 0.922 137 L HN 0.134 nan 8.230 nan 0.000 0.445 138 V N -3.900 116.038 119.914 0.041 0.000 3.177 138 V HA 0.517 4.642 4.120 0.008 0.000 0.342 138 V C 1.125 177.219 176.094 -0.001 0.000 1.379 138 V CA 0.120 62.428 62.300 0.014 0.000 1.191 138 V CB -0.324 31.500 31.823 0.000 0.000 1.167 138 V HN 0.398 nan 8.190 nan 0.000 0.471 139 G N 0.778 109.590 108.800 0.021 0.000 2.176 139 G HA2 -0.258 3.707 3.960 0.008 0.000 0.252 139 G HA3 -0.258 3.707 3.960 0.008 0.000 0.252 139 G C 0.004 174.883 174.900 -0.035 0.000 1.024 139 G CA 0.610 45.715 45.100 0.009 0.000 0.755 139 G HN 0.664 nan 8.290 nan 0.000 0.507 140 K N -0.486 119.874 120.400 -0.067 0.000 2.221 140 K HA 0.776 5.101 4.320 0.008 0.000 0.258 140 K C 0.159 176.626 176.600 -0.222 0.000 0.944 140 K CA -0.694 55.506 56.287 -0.145 0.000 0.823 140 K CB 1.830 34.239 32.500 -0.152 0.000 1.113 140 K HN 0.177 nan 8.250 nan 0.000 0.431 141 L N 2.489 123.571 121.223 -0.234 0.000 2.323 141 L HA 0.400 4.745 4.340 0.008 0.000 0.265 141 L C 1.037 177.801 176.870 -0.176 0.000 1.012 141 L CA -0.886 53.789 54.840 -0.274 0.000 0.820 141 L CB 0.912 42.834 42.059 -0.229 0.000 1.334 141 L HN 0.686 nan 8.230 nan 0.000 0.427 142 F N -0.405 119.494 119.950 -0.084 0.000 2.269 142 F HA -0.076 4.456 4.527 0.008 0.000 0.301 142 F C 1.964 177.850 175.800 0.144 0.000 1.082 142 F CA 0.974 59.051 58.000 0.129 0.000 1.360 142 F CB -0.684 38.381 39.000 0.109 0.000 1.041 142 F HN 0.404 nan 8.300 nan 0.000 0.512 143 M N 0.923 120.347 119.600 -0.292 0.000 2.143 143 M HA -0.242 4.243 4.480 0.008 0.000 0.258 143 M C 1.472 177.739 176.300 -0.056 0.000 1.071 143 M CA 1.991 57.194 55.300 -0.161 0.000 1.088 143 M CB -0.690 31.749 32.600 -0.267 0.000 1.360 143 M HN 0.125 nan 8.290 nan 0.000 0.404 144 D N -0.632 119.672 120.400 -0.161 0.000 2.309 144 D HA -0.141 4.504 4.640 0.008 0.000 0.212 144 D C 1.185 177.321 176.300 -0.273 0.000 0.968 144 D CA 1.293 55.138 54.000 -0.259 0.000 0.882 144 D CB -0.325 40.238 40.800 -0.396 0.000 0.918 144 D HN 0.502 nan 8.370 nan 0.000 0.503 145 Y N 0.026 120.341 120.300 0.026 0.000 2.490 145 Y HA 0.198 4.752 4.550 0.007 0.000 0.281 145 Y C 0.979 176.906 175.900 0.044 0.000 1.174 145 Y CA -0.137 57.986 58.100 0.038 0.000 1.295 145 Y CB 0.121 38.615 38.460 0.056 0.000 1.062 145 Y HN -0.164 nan 8.280 nan 0.000 0.522 146 L N -1.134 120.174 121.223 0.141 0.000 2.286 146 L HA 0.456 4.801 4.340 0.008 0.000 0.265 146 L C 0.488 177.393 176.870 0.057 0.000 1.012 146 L CA -1.412 53.495 54.840 0.112 0.000 0.818 146 L CB 1.361 43.499 42.059 0.131 0.000 1.337 146 L HN -0.099 nan 8.230 nan 0.000 0.438 147 S N -0.316 115.415 115.700 0.050 0.000 2.584 147 S HA 0.177 4.651 4.470 0.008 0.000 0.270 147 S C -1.996 172.615 174.600 0.019 0.000 1.346 147 S CA -0.782 57.436 58.200 0.030 0.000 1.018 147 S CB 0.912 64.130 63.200 0.029 0.000 0.899 147 S HN 0.402 nan 8.310 nan 0.000 0.542 148 P HA -0.080 nan 4.420 nan 0.000 0.215 148 P C 1.490 178.793 177.300 0.005 0.000 1.153 148 P CA 1.103 64.203 63.100 0.001 0.000 0.853 148 P CB -0.061 31.638 31.700 -0.002 0.000 0.788 149 L N -0.641 120.588 121.223 0.010 0.000 2.046 149 L HA -0.180 4.165 4.340 0.008 0.000 0.208 149 L C 2.580 179.460 176.870 0.017 0.000 1.077 149 L CA 1.603 56.450 54.840 0.012 0.000 0.747 149 L CB -0.690 41.377 42.059 0.013 0.000 0.896 149 L HN -0.058 nan 8.230 nan 0.000 0.432 150 K N -0.145 120.271 120.400 0.025 0.000 2.057 150 K HA -0.205 4.120 4.320 0.008 0.000 0.207 150 K C 2.144 178.764 176.600 0.033 0.000 1.049 150 K CA 1.313 57.623 56.287 0.038 0.000 0.931 150 K CB 0.029 32.562 32.500 0.055 0.000 0.714 150 K HN 0.338 nan 8.250 nan 0.000 0.440 151 Q N 0.223 120.035 119.800 0.020 0.000 2.084 151 Q HA -0.245 4.100 4.340 0.008 0.000 0.202 151 Q C 2.240 178.236 176.000 -0.008 0.000 0.978 151 Q CA 1.763 57.565 55.803 -0.003 0.000 0.844 151 Q CB -0.084 28.643 28.738 -0.019 0.000 0.898 151 Q HN 0.466 nan 8.270 nan 0.000 0.426 152 Q N 0.881 120.680 119.800 -0.002 0.000 2.084 152 Q HA -0.179 4.166 4.340 0.008 0.000 0.202 152 Q C 2.055 178.057 176.000 0.004 0.000 0.978 152 Q CA 1.162 56.964 55.803 -0.002 0.000 0.844 152 Q CB 0.115 28.854 28.738 0.000 0.000 0.898 152 Q HN 0.260 nan 8.270 nan 0.000 0.426 153 R N -0.052 120.455 120.500 0.011 0.000 2.081 153 R HA -0.106 4.239 4.340 0.008 0.000 0.235 153 R C 2.368 178.679 176.300 0.018 0.000 1.131 153 R CA 1.492 57.602 56.100 0.017 0.000 0.960 153 R CB -0.318 29.996 30.300 0.024 0.000 0.856 153 R HN 0.366 nan 8.270 nan 0.000 0.436 154 I N 0.249 120.831 120.570 0.020 0.000 2.179 154 I HA -0.302 3.873 4.170 0.008 0.000 0.242 154 I C 2.829 178.944 176.117 -0.002 0.000 1.088 154 I CA 1.230 62.541 61.300 0.018 0.000 1.357 154 I CB -0.248 37.762 38.000 0.016 0.000 1.051 154 I HN 0.156 nan 8.210 nan 0.000 0.409 155 R N 0.797 121.289 120.500 -0.013 0.000 2.073 155 R HA -0.231 4.113 4.340 0.008 0.000 0.234 155 R C 2.313 178.612 176.300 -0.000 0.000 1.134 155 R CA 1.763 57.855 56.100 -0.014 0.000 0.952 155 R CB -0.178 30.112 30.300 -0.017 0.000 0.850 155 R HN 0.398 nan 8.270 nan 0.000 0.433 156 Q N 0.115 119.917 119.800 0.003 0.000 2.096 156 Q HA -0.195 4.149 4.340 0.008 0.000 0.204 156 Q C 2.104 178.111 176.000 0.011 0.000 0.982 156 Q CA 2.045 57.853 55.803 0.008 0.000 0.850 156 Q CB 0.004 28.747 28.738 0.008 0.000 0.901 156 Q HN 0.331 nan 8.270 nan 0.000 0.422 157 K N -0.186 120.222 120.400 0.013 0.000 2.057 157 K HA -0.109 4.216 4.320 0.008 0.000 0.206 157 K C 2.075 178.684 176.600 0.014 0.000 1.050 157 K CA 1.225 57.521 56.287 0.016 0.000 0.935 157 K CB -0.032 32.481 32.500 0.021 0.000 0.715 157 K HN 0.018 nan 8.250 nan 0.000 0.439 158 V N 1.738 121.657 119.914 0.008 0.000 2.358 158 V HA -0.234 3.890 4.120 0.008 0.000 0.246 158 V C 1.931 178.040 176.094 0.026 0.000 1.047 158 V CA 1.758 64.061 62.300 0.004 0.000 1.035 158 V CB -0.389 31.427 31.823 -0.010 0.000 0.658 158 V HN 0.328 nan 8.190 nan 0.000 0.452 159 E N -0.113 120.102 120.200 0.025 0.000 2.085 159 E HA -0.240 4.115 4.350 0.008 0.000 0.194 159 E C 2.331 178.949 176.600 0.029 0.000 0.994 159 E CA 1.280 57.698 56.400 0.030 0.000 0.801 159 E CB -0.147 29.565 29.700 0.020 0.000 0.743 159 E HN 0.550 nan 8.360 nan 0.000 0.453 160 K N 0.394 120.807 120.400 0.023 0.000 2.026 160 K HA -0.159 4.166 4.320 0.008 0.000 0.208 160 K C 2.240 178.855 176.600 0.025 0.000 1.048 160 K CA 0.812 57.111 56.287 0.021 0.000 0.929 160 K CB -0.224 32.287 32.500 0.017 0.000 0.713 160 K HN 0.042 nan 8.250 nan 0.000 0.439 161 L N 1.977 123.216 121.223 0.026 0.000 2.046 161 L HA -0.194 4.151 4.340 0.008 0.000 0.208 161 L C 1.440 178.338 176.870 0.046 0.000 1.077 161 L CA 1.955 56.812 54.840 0.029 0.000 0.747 161 L CB -0.428 41.643 42.059 0.020 0.000 0.896 161 L HN 0.102 nan 8.230 nan 0.000 0.432 162 D N -0.792 119.645 120.400 0.062 0.000 2.178 162 D HA -0.127 4.518 4.640 0.008 0.000 0.202 162 D C 2.339 178.671 176.300 0.053 0.000 0.974 162 D CA 0.867 54.918 54.000 0.086 0.000 0.841 162 D CB -0.033 40.841 40.800 0.122 0.000 0.953 162 D HN 0.355 nan 8.370 nan 0.000 0.478 163 R N -0.151 120.372 120.500 0.038 0.000 2.092 163 R HA -0.074 4.271 4.340 0.008 0.000 0.231 163 R C 2.162 178.476 176.300 0.025 0.000 1.119 163 R CA 0.465 56.581 56.100 0.027 0.000 0.970 163 R CB -0.318 29.994 30.300 0.021 0.000 0.864 163 R HN 0.147 nan 8.270 nan 0.000 0.440 164 L N 1.607 122.847 121.223 0.027 0.000 2.056 164 L HA -0.135 4.210 4.340 0.008 0.000 0.207 164 L C 1.802 178.688 176.870 0.026 0.000 1.078 164 L CA 1.832 56.687 54.840 0.024 0.000 0.749 164 L CB -0.189 41.883 42.059 0.023 0.000 0.901 164 L HN -0.047 nan 8.230 nan 0.000 0.433 165 K N -0.496 119.925 120.400 0.035 0.000 2.097 165 K HA -0.028 4.297 4.320 0.008 0.000 0.205 165 K C 1.966 178.584 176.600 0.030 0.000 1.050 165 K CA 1.090 57.400 56.287 0.038 0.000 0.938 165 K CB -0.339 32.195 32.500 0.057 0.000 0.718 165 K HN 0.437 nan 8.250 nan 0.000 0.442 166 A N 1.686 124.523 122.820 0.027 0.000 2.186 166 A HA -0.150 4.175 4.320 0.008 0.000 0.219 166 A C 0.642 178.234 177.584 0.014 0.000 1.159 166 A CA 0.777 52.825 52.037 0.018 0.000 0.680 166 A CB -0.520 18.489 19.000 0.015 0.000 0.787 166 A HN 0.420 nan 8.150 nan 0.000 0.467 167 R N 0.000 120.509 120.500 0.015 0.000 2.786 167 R HA 0.000 4.345 4.340 0.008 0.000 0.208 167 R CA 0.000 56.108 56.100 0.013 0.000 0.921 167 R CB 0.000 30.307 30.300 0.012 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535