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 2qmb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFSQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFSK DFTPECQAAW QKLVRVVAHA LARKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.948 176.094 -0.244 0.000 1.182 1 V CA 0.000 62.174 62.300 -0.210 0.000 1.235 1 V CB 0.000 31.626 31.823 -0.328 0.000 1.184 2 H N 4.296 123.130 119.070 -0.393 0.000 2.541 2 H HA 0.482 5.023 4.556 -0.025 0.000 0.316 2 H C -1.254 173.852 175.328 -0.371 0.000 1.043 2 H CA -0.537 55.341 56.048 -0.283 0.000 1.232 2 H CB 0.860 30.523 29.762 -0.165 0.000 1.406 2 H HN 0.652 nan 8.280 nan 0.000 0.469 3 W N 4.917 126.281 121.300 0.106 0.000 2.357 3 W HA 0.195 4.840 4.660 -0.026 0.000 0.317 3 W C 0.570 177.177 176.519 0.146 0.000 1.101 3 W CA -0.608 56.797 57.345 0.099 0.000 1.380 3 W CB 1.038 30.488 29.460 -0.017 0.000 1.266 3 W HN 0.518 nan 8.180 nan 0.000 0.419 4 S N 2.343 118.278 115.700 0.392 0.000 2.553 4 S HA 0.112 4.567 4.470 -0.025 0.000 0.271 4 S C 1.352 176.075 174.600 0.204 0.000 1.362 4 S CA 0.651 59.001 58.200 0.249 0.000 1.010 4 S CB 0.903 64.191 63.200 0.147 0.000 0.865 4 S HN 0.597 nan 8.310 nan 0.000 0.543 5 A N 2.773 125.670 122.820 0.130 0.000 1.935 5 A HA 0.111 4.416 4.320 -0.025 0.000 0.214 5 A C 1.877 179.497 177.584 0.059 0.000 1.178 5 A CA 1.243 53.329 52.037 0.082 0.000 0.640 5 A CB -0.817 18.219 19.000 0.060 0.000 0.825 5 A HN 0.860 nan 8.150 nan 0.000 0.447 6 E N 0.950 121.187 120.200 0.062 0.000 2.038 6 E HA -0.211 4.124 4.350 -0.025 0.000 0.195 6 E C 1.939 178.570 176.600 0.052 0.000 1.000 6 E CA 1.796 58.224 56.400 0.047 0.000 0.803 6 E CB -0.326 29.399 29.700 0.043 0.000 0.750 6 E HN 0.808 nan 8.360 nan 0.000 0.448 7 E N 1.196 121.449 120.200 0.088 0.000 2.049 7 E HA -0.239 4.096 4.350 -0.025 0.000 0.198 7 E C 1.895 178.491 176.600 -0.008 0.000 1.007 7 E CA 1.219 57.677 56.400 0.098 0.000 0.809 7 E CB -0.400 29.458 29.700 0.263 0.000 0.749 7 E HN 0.196 nan 8.360 nan 0.000 0.450 8 K N 0.692 121.074 120.400 -0.030 0.000 2.173 8 K HA -0.227 4.078 4.320 -0.025 0.000 0.207 8 K C 2.238 178.771 176.600 -0.111 0.000 1.046 8 K CA 1.308 57.492 56.287 -0.172 0.000 0.929 8 K CB -0.243 32.183 32.500 -0.123 0.000 0.720 8 K HN 0.216 nan 8.250 nan 0.000 0.453 9 Q N 0.699 120.478 119.800 -0.035 0.000 2.269 9 Q HA 0.027 4.352 4.340 -0.025 0.000 0.201 9 Q C 2.156 178.169 176.000 0.022 0.000 0.946 9 Q CA 0.453 56.252 55.803 -0.008 0.000 0.877 9 Q CB 0.192 28.934 28.738 0.006 0.000 0.963 9 Q HN 0.359 nan 8.270 nan 0.000 0.472 10 L N -0.094 121.147 121.223 0.031 0.000 2.156 10 L HA -0.132 4.193 4.340 -0.025 0.000 0.208 10 L C 2.167 179.142 176.870 0.176 0.000 1.095 10 L CA 0.726 55.623 54.840 0.094 0.000 0.770 10 L CB -0.121 41.993 42.059 0.092 0.000 0.914 10 L HN 0.178 nan 8.230 nan 0.000 0.439 11 I N -1.139 119.435 120.570 0.007 0.000 2.400 11 I HA -0.189 3.966 4.170 -0.025 0.000 0.248 11 I C 2.399 178.608 176.117 0.152 0.000 1.109 11 I CA 1.006 62.276 61.300 -0.049 0.000 1.425 11 I CB -0.153 37.514 38.000 -0.555 0.000 1.094 11 I HN 0.124 nan 8.210 nan 0.000 0.425 12 T N 0.262 114.835 114.554 0.032 0.000 2.788 12 T HA -0.119 4.216 4.350 -0.025 0.000 0.268 12 T C 1.829 176.633 174.700 0.174 0.000 1.044 12 T CA 1.512 63.669 62.100 0.095 0.000 1.139 12 T CB -0.572 68.302 68.868 0.010 0.000 0.867 12 T HN 0.565 nan 8.240 nan 0.000 0.454 13 G N 0.944 109.817 108.800 0.123 0.000 2.404 13 G HA2 -0.071 3.874 3.960 -0.025 0.000 0.214 13 G HA3 -0.071 3.874 3.960 -0.025 0.000 0.214 13 G C 1.498 176.420 174.900 0.037 0.000 1.189 13 G CA 0.345 45.489 45.100 0.075 0.000 0.789 13 G HN 0.375 nan 8.290 nan 0.000 0.533 14 L N -0.069 121.186 121.223 0.053 0.000 2.021 14 L HA -0.102 4.222 4.340 -0.025 0.000 0.215 14 L C 2.523 179.363 176.870 -0.050 0.000 1.074 14 L CA 2.024 56.788 54.840 -0.127 0.000 0.760 14 L CB -0.358 41.669 42.059 -0.055 0.000 0.889 14 L HN 0.529 nan 8.230 nan 0.000 0.433 15 W N 0.135 121.496 121.300 0.101 0.000 2.342 15 W HA -0.188 4.457 4.660 -0.026 0.000 0.297 15 W C 1.856 178.403 176.519 0.045 0.000 1.213 15 W CA 1.403 58.827 57.345 0.132 0.000 1.251 15 W CB -0.444 29.142 29.460 0.209 0.000 1.136 15 W HN 0.344 nan 8.180 nan 0.000 0.526 16 G N 0.752 109.540 108.800 -0.020 0.000 2.509 16 G HA2 -0.237 3.708 3.960 -0.025 0.000 0.218 16 G HA3 -0.237 3.708 3.960 -0.025 0.000 0.218 16 G C 1.253 176.046 174.900 -0.178 0.000 1.124 16 G CA 0.629 45.678 45.100 -0.084 0.000 0.776 16 G HN 0.386 nan 8.290 nan 0.000 0.547 17 K N 0.211 120.491 120.400 -0.200 0.000 2.440 17 K HA 0.353 4.657 4.320 -0.025 0.000 0.206 17 K C -0.268 176.295 176.600 -0.062 0.000 1.025 17 K CA -0.353 55.867 56.287 -0.111 0.000 1.135 17 K CB 1.362 33.853 32.500 -0.013 0.000 0.856 17 K HN 0.046 nan 8.250 nan 0.000 0.502 18 V N 2.943 122.687 119.914 -0.284 0.000 2.488 18 V HA -0.004 4.101 4.120 -0.025 0.000 0.277 18 V C 0.314 176.254 176.094 -0.257 0.000 1.046 18 V CA -0.646 61.544 62.300 -0.183 0.000 0.986 18 V CB 0.776 32.238 31.823 -0.601 0.000 0.989 18 V HN 0.358 nan 8.190 nan 0.000 0.475 19 N N 4.778 123.395 118.700 -0.139 0.000 2.406 19 N HA -0.011 4.713 4.740 -0.025 0.000 0.274 19 N C 0.799 176.217 175.510 -0.154 0.000 1.249 19 N CA 0.374 53.344 53.050 -0.133 0.000 0.951 19 N CB 1.349 39.787 38.487 -0.081 0.000 1.241 19 N HN 0.505 nan 8.380 nan 0.000 0.485 20 V N 4.049 123.880 119.914 -0.138 0.000 2.515 20 V HA -0.189 3.916 4.120 -0.025 0.000 0.250 20 V C 1.978 178.046 176.094 -0.045 0.000 1.058 20 V CA 2.259 64.509 62.300 -0.084 0.000 1.064 20 V CB -0.436 31.386 31.823 -0.001 0.000 0.675 20 V HN 0.768 nan 8.190 nan 0.000 0.461 21 A N -0.777 122.018 122.820 -0.041 0.000 1.930 21 A HA -0.175 4.129 4.320 -0.025 0.000 0.215 21 A C 2.072 179.632 177.584 -0.040 0.000 1.176 21 A CA 1.560 53.582 52.037 -0.025 0.000 0.632 21 A CB -0.584 18.404 19.000 -0.019 0.000 0.819 21 A HN 0.578 nan 8.150 nan 0.000 0.445 22 D N -0.108 120.259 120.400 -0.055 0.000 2.097 22 D HA -0.140 4.485 4.640 -0.025 0.000 0.195 22 D C 1.876 178.124 176.300 -0.087 0.000 0.989 22 D CA 1.768 55.746 54.000 -0.037 0.000 0.827 22 D CB -0.434 40.369 40.800 0.006 0.000 0.966 22 D HN 0.394 nan 8.370 nan 0.000 0.456 23 C N -0.032 119.141 119.300 -0.211 0.000 2.467 23 C HA 0.205 4.650 4.460 -0.025 0.000 0.279 23 C C 2.672 177.568 174.990 -0.157 0.000 1.347 23 C CA 0.446 59.276 59.018 -0.313 0.000 1.748 23 C CB -1.042 26.456 27.740 -0.404 0.000 1.977 23 C HN 0.469 nan 8.230 nan 0.000 0.501 24 G N 0.969 109.718 108.800 -0.084 0.000 2.433 24 G HA2 -0.055 3.889 3.960 -0.025 0.000 0.216 24 G HA3 -0.055 3.889 3.960 -0.025 0.000 0.216 24 G C 1.898 176.788 174.900 -0.016 0.000 1.186 24 G CA 1.087 46.174 45.100 -0.022 0.000 0.779 24 G HN 0.582 nan 8.290 nan 0.000 0.543 25 A N 0.362 123.170 122.820 -0.020 0.000 1.902 25 A HA -0.005 4.300 4.320 -0.025 0.000 0.217 25 A C 2.160 179.733 177.584 -0.019 0.000 1.181 25 A CA 2.011 54.043 52.037 -0.008 0.000 0.623 25 A CB -0.441 18.553 19.000 -0.010 0.000 0.818 25 A HN 0.466 nan 8.150 nan 0.000 0.443 26 E N -0.273 119.907 120.200 -0.034 0.000 2.051 26 E HA -0.120 4.215 4.350 -0.025 0.000 0.192 26 E C 2.297 178.870 176.600 -0.046 0.000 0.991 26 E CA 0.898 57.277 56.400 -0.035 0.000 0.799 26 E CB -0.260 29.427 29.700 -0.022 0.000 0.748 26 E HN 0.532 nan 8.360 nan 0.000 0.449 27 A N 1.155 123.938 122.820 -0.062 0.000 1.896 27 A HA -0.253 4.052 4.320 -0.025 0.000 0.220 27 A C 2.134 179.709 177.584 -0.015 0.000 1.206 27 A CA 1.806 53.816 52.037 -0.046 0.000 0.647 27 A CB -0.799 18.174 19.000 -0.045 0.000 0.828 27 A HN 0.359 nan 8.150 nan 0.000 0.455 28 L N -0.853 120.365 121.223 -0.008 0.000 2.068 28 L HA 0.119 4.444 4.340 -0.025 0.000 0.204 28 L C 2.761 179.596 176.870 -0.057 0.000 1.076 28 L CA 2.052 56.878 54.840 -0.023 0.000 0.753 28 L CB -0.917 41.144 42.059 0.003 0.000 0.910 28 L HN 0.359 nan 8.230 nan 0.000 0.439 29 A N -0.378 122.417 122.820 -0.041 0.000 1.948 29 A HA -0.252 4.053 4.320 -0.025 0.000 0.220 29 A C 2.439 179.989 177.584 -0.056 0.000 1.177 29 A CA 1.998 54.008 52.037 -0.045 0.000 0.636 29 A CB -0.552 18.428 19.000 -0.033 0.000 0.815 29 A HN 0.498 nan 8.150 nan 0.000 0.449 30 R N -1.411 119.056 120.500 -0.055 0.000 2.090 30 R HA -0.010 4.315 4.340 -0.025 0.000 0.228 30 R C 2.139 178.386 176.300 -0.087 0.000 1.110 30 R CA 1.140 57.195 56.100 -0.076 0.000 0.973 30 R CB -0.503 29.756 30.300 -0.068 0.000 0.869 30 R HN 0.500 nan 8.270 nan 0.000 0.440 31 L N 0.935 122.140 121.223 -0.029 0.000 2.013 31 L HA -0.209 4.116 4.340 -0.025 0.000 0.212 31 L C 1.793 178.643 176.870 -0.034 0.000 1.073 31 L CA 1.734 56.591 54.840 0.028 0.000 0.753 31 L CB -0.366 41.740 42.059 0.080 0.000 0.890 31 L HN 0.093 nan 8.230 nan 0.000 0.432 32 L N -0.667 120.519 121.223 -0.061 0.000 2.141 32 L HA -0.141 4.183 4.340 -0.025 0.000 0.209 32 L C 2.378 179.203 176.870 -0.075 0.000 1.094 32 L CA 1.639 56.447 54.840 -0.054 0.000 0.763 32 L CB -0.841 41.188 42.059 -0.050 0.000 0.908 32 L HN 0.331 nan 8.230 nan 0.000 0.437 33 I N -2.286 118.226 120.570 -0.097 0.000 2.852 33 I HA -0.103 4.052 4.170 -0.025 0.000 0.264 33 I C 2.016 178.031 176.117 -0.169 0.000 1.179 33 I CA 0.229 61.468 61.300 -0.102 0.000 1.480 33 I CB 0.265 38.212 38.000 -0.088 0.000 1.111 33 I HN -0.039 nan 8.210 nan 0.000 0.441 34 V N -0.580 119.161 119.914 -0.288 0.000 2.949 34 V HA -0.036 4.069 4.120 -0.025 0.000 0.245 34 V C -0.025 175.667 176.094 -0.669 0.000 1.086 34 V CA 0.794 62.792 62.300 -0.503 0.000 1.097 34 V CB -0.032 31.355 31.823 -0.725 0.000 0.762 34 V HN 0.225 nan 8.190 nan 0.000 0.470 35 Y N 0.278 120.394 120.300 -0.306 0.000 2.919 35 Y HA 0.412 4.947 4.550 -0.025 0.000 0.341 35 Y C -2.046 173.386 175.900 -0.780 0.000 1.045 35 Y CA -3.297 54.353 58.100 -0.750 0.000 1.218 35 Y CB 0.549 38.485 38.460 -0.874 0.000 1.137 35 Y HN 0.216 nan 8.280 nan 0.000 0.577 36 P HA -0.106 nan 4.420 nan 0.000 0.225 36 P C 1.316 178.636 177.300 0.033 0.000 1.156 36 P CA 1.111 64.186 63.100 -0.041 0.000 0.787 36 P CB -0.018 31.719 31.700 0.061 0.000 0.802 37 W N 0.327 121.705 121.300 0.131 0.000 2.350 37 W HA -0.171 4.480 4.660 -0.014 0.000 0.289 37 W C 1.517 178.118 176.519 0.136 0.000 1.215 37 W CA 1.615 59.015 57.345 0.091 0.000 1.236 37 W CB -2.588 26.913 29.460 0.069 0.000 1.130 37 W HN -0.084 nan 8.180 nan 0.000 0.541 38 T N -1.327 113.070 114.554 -0.261 0.000 2.996 38 T HA -0.230 4.105 4.350 -0.025 0.000 0.271 38 T C 1.505 176.390 174.700 0.308 0.000 1.126 38 T CA 1.667 63.880 62.100 0.189 0.000 1.103 38 T CB -0.579 68.346 68.868 0.094 0.000 0.870 38 T HN 0.495 nan 8.240 nan 0.000 0.528 39 Q N 0.465 120.353 119.800 0.147 0.000 2.181 39 Q HA -0.061 4.263 4.340 -0.025 0.000 0.205 39 Q C 2.516 178.571 176.000 0.092 0.000 0.980 39 Q CA 1.251 57.146 55.803 0.153 0.000 0.862 39 Q CB -0.222 28.564 28.738 0.079 0.000 0.905 39 Q HN 0.584 nan 8.270 nan 0.000 0.429 40 R N -0.001 120.474 120.500 -0.041 0.000 2.083 40 R HA -0.167 4.158 4.340 -0.025 0.000 0.237 40 R C 1.670 177.767 176.300 -0.338 0.000 1.137 40 R CA 1.590 57.547 56.100 -0.237 0.000 0.951 40 R CB -0.171 29.866 30.300 -0.439 0.000 0.851 40 R HN 0.211 nan 8.270 nan 0.000 0.434 41 F N -0.755 119.099 119.950 -0.159 0.000 2.408 41 F HA -0.088 4.425 4.527 -0.023 0.000 0.300 41 F C 0.904 176.332 175.800 -0.620 0.000 1.090 41 F CA 0.743 58.497 58.000 -0.409 0.000 1.427 41 F CB 0.006 38.641 39.000 -0.608 0.000 1.070 41 F HN -0.024 nan 8.300 nan 0.000 0.549 42 F N -0.907 118.977 119.950 -0.110 0.000 2.923 42 F HA 0.441 4.954 4.527 -0.024 0.000 0.314 42 F C 1.454 177.033 175.800 -0.369 0.000 1.196 42 F CA -0.296 57.433 58.000 -0.451 0.000 1.320 42 F CB -0.453 38.185 39.000 -0.603 0.000 0.953 42 F HN -0.086 nan 8.300 nan 0.000 0.505 43 A N -0.490 122.293 122.820 -0.062 0.000 2.081 43 A HA -0.031 4.274 4.320 -0.025 0.000 0.214 43 A C 2.174 179.808 177.584 0.083 0.000 1.158 43 A CA 1.056 53.108 52.037 0.025 0.000 0.724 43 A CB -0.573 18.426 19.000 -0.001 0.000 0.826 43 A HN 0.309 nan 8.150 nan 0.000 0.463 44 S N -0.040 115.704 115.700 0.074 0.000 2.488 44 S HA -0.133 4.322 4.470 -0.025 0.000 0.246 44 S C 1.076 175.901 174.600 0.376 0.000 0.992 44 S CA 0.920 59.230 58.200 0.183 0.000 0.963 44 S CB -0.581 62.737 63.200 0.197 0.000 0.754 44 S HN 0.420 nan 8.310 nan 0.000 0.519 45 F N 2.412 122.418 119.950 0.094 0.000 2.811 45 F HA 0.365 4.879 4.527 -0.022 0.000 0.301 45 F C 1.908 177.743 175.800 0.058 0.000 1.151 45 F CA -0.397 57.653 58.000 0.083 0.000 1.412 45 F CB -1.059 38.000 39.000 0.098 0.000 1.113 45 F HN 0.429 nan 8.300 nan 0.000 0.579 46 G N 0.628 109.565 108.800 0.229 0.000 2.466 46 G HA2 -0.276 3.668 3.960 -0.025 0.000 0.218 46 G HA3 -0.276 3.668 3.960 -0.025 0.000 0.218 46 G C -0.331 174.636 174.900 0.112 0.000 1.237 46 G CA -0.462 44.720 45.100 0.136 0.000 0.954 46 G HN 0.295 nan 8.290 nan 0.000 0.580 47 N N 1.303 120.052 118.700 0.082 0.000 2.416 47 N HA 0.408 5.133 4.740 -0.025 0.000 0.265 47 N C 0.881 176.433 175.510 0.071 0.000 1.195 47 N CA 0.067 53.156 53.050 0.064 0.000 0.943 47 N CB -0.029 38.484 38.487 0.044 0.000 1.115 47 N HN 0.534 nan 8.380 nan 0.000 0.481 48 L N 2.704 123.968 121.223 0.069 0.000 3.154 48 L HA 0.159 4.484 4.340 -0.025 0.000 0.266 48 L C 1.220 178.114 176.870 0.041 0.000 1.300 48 L CA -0.111 54.765 54.840 0.060 0.000 1.028 48 L CB -0.231 41.872 42.059 0.073 0.000 1.412 48 L HN 0.565 nan 8.230 nan 0.000 0.564 49 S N -1.304 114.416 115.700 0.034 0.000 2.425 49 S HA 0.021 4.476 4.470 -0.025 0.000 0.225 49 S C 0.956 175.568 174.600 0.020 0.000 1.024 49 S CA 0.167 58.383 58.200 0.027 0.000 0.951 49 S CB 0.105 63.319 63.200 0.024 0.000 0.796 49 S HN 0.471 nan 8.310 nan 0.000 0.498 50 S N 0.061 115.771 115.700 0.016 0.000 2.595 50 S HA 0.616 5.071 4.470 -0.025 0.000 0.281 50 S C -2.741 171.862 174.600 0.005 0.000 1.117 50 S CA -1.489 56.717 58.200 0.009 0.000 0.873 50 S CB 1.582 64.786 63.200 0.007 0.000 1.108 50 S HN -0.142 nan 8.310 nan 0.000 0.477 51 P HA -0.180 nan 4.420 nan 0.000 0.220 51 P C 1.361 178.656 177.300 -0.008 0.000 1.155 51 P CA 2.278 65.372 63.100 -0.011 0.000 0.880 51 P CB -0.416 31.274 31.700 -0.016 0.000 0.790 52 T N -1.579 112.972 114.554 -0.005 0.000 2.857 52 T HA -0.009 4.326 4.350 -0.025 0.000 0.266 52 T C 1.935 176.636 174.700 0.001 0.000 1.048 52 T CA 1.183 63.281 62.100 -0.005 0.000 1.139 52 T CB -1.028 67.837 68.868 -0.005 0.000 0.874 52 T HN 0.055 nan 8.240 nan 0.000 0.455 53 A N 2.100 124.924 122.820 0.007 0.000 1.873 53 A HA -0.103 4.202 4.320 -0.025 0.000 0.218 53 A C 2.338 179.934 177.584 0.019 0.000 1.193 53 A CA 1.648 53.694 52.037 0.015 0.000 0.629 53 A CB -1.026 17.987 19.000 0.022 0.000 0.826 53 A HN 0.541 nan 8.150 nan 0.000 0.447 54 I N -0.567 120.014 120.570 0.018 0.000 2.163 54 I HA -0.282 3.873 4.170 -0.025 0.000 0.243 54 I C 2.070 178.192 176.117 0.010 0.000 1.085 54 I CA 1.502 62.813 61.300 0.019 0.000 1.347 54 I CB -0.510 37.494 38.000 0.007 0.000 1.044 54 I HN 0.273 nan 8.210 nan 0.000 0.408 55 L N 0.443 121.665 121.223 -0.002 0.000 2.418 55 L HA 0.129 4.454 4.340 -0.025 0.000 0.218 55 L C 2.536 179.403 176.870 -0.005 0.000 1.125 55 L CA 0.978 55.814 54.840 -0.007 0.000 0.835 55 L CB -1.046 41.003 42.059 -0.016 0.000 0.953 55 L HN 0.149 nan 8.230 nan 0.000 0.454 56 G N -0.147 108.653 108.800 -0.001 0.000 2.408 56 G HA2 -0.261 3.684 3.960 -0.025 0.000 0.217 56 G HA3 -0.261 3.684 3.960 -0.025 0.000 0.217 56 G C 0.701 175.601 174.900 0.001 0.000 1.150 56 G CA 0.051 45.151 45.100 -0.000 0.000 0.776 56 G HN 0.435 nan 8.290 nan 0.000 0.542 57 N N 0.998 119.704 118.700 0.010 0.000 2.447 57 N HA 0.169 4.894 4.740 -0.025 0.000 0.263 57 N C -1.371 174.129 175.510 -0.016 0.000 1.226 57 N CA -1.024 52.032 53.050 0.010 0.000 0.906 57 N CB 1.561 40.075 38.487 0.044 0.000 1.060 57 N HN -0.091 nan 8.380 nan 0.000 0.468 58 P HA -0.146 nan 4.420 nan 0.000 0.218 58 P C 1.092 178.326 177.300 -0.111 0.000 1.149 58 P CA 1.235 64.300 63.100 -0.059 0.000 0.817 58 P CB 0.217 31.883 31.700 -0.056 0.000 0.785 59 M N -1.476 118.007 119.600 -0.195 0.000 2.288 59 M HA -0.049 4.416 4.480 -0.025 0.000 0.266 59 M C 1.951 178.050 176.300 -0.335 0.000 1.072 59 M CA 1.124 56.156 55.300 -0.447 0.000 1.132 59 M CB -0.936 31.120 32.600 -0.906 0.000 1.386 59 M HN -0.166 nan 8.290 nan 0.000 0.432 60 V N 0.622 120.488 119.914 -0.080 0.000 2.287 60 V HA -0.296 3.809 4.120 -0.025 0.000 0.248 60 V C 2.406 178.531 176.094 0.052 0.000 1.053 60 V CA 1.887 64.244 62.300 0.096 0.000 1.027 60 V CB -0.637 31.231 31.823 0.074 0.000 0.646 60 V HN 0.431 nan 8.190 nan 0.000 0.447 61 R N 0.175 120.677 120.500 0.002 0.000 2.070 61 R HA -0.106 4.219 4.340 -0.025 0.000 0.233 61 R C 2.416 178.720 176.300 0.008 0.000 1.137 61 R CA 1.630 57.731 56.100 0.002 0.000 0.945 61 R CB -0.772 29.520 30.300 -0.013 0.000 0.845 61 R HN 0.526 nan 8.270 nan 0.000 0.430 62 A N -0.011 122.799 122.820 -0.018 0.000 1.972 62 A HA -0.222 4.083 4.320 -0.025 0.000 0.219 62 A C 1.932 179.536 177.584 0.033 0.000 1.169 62 A CA 1.831 53.861 52.037 -0.012 0.000 0.635 62 A CB -0.620 18.353 19.000 -0.044 0.000 0.810 62 A HN 0.467 nan 8.150 nan 0.000 0.446 63 H N -0.745 118.322 119.070 -0.005 0.000 2.470 63 H HA 0.129 4.670 4.556 -0.024 0.000 0.289 63 H C 2.090 177.499 175.328 0.135 0.000 1.033 63 H CA 1.277 57.395 56.048 0.117 0.000 1.331 63 H CB -0.408 29.527 29.762 0.289 0.000 1.414 63 H HN 0.324 nan 8.280 nan 0.000 0.545 64 G N 1.004 109.861 108.800 0.096 0.000 2.529 64 G HA2 -0.411 3.534 3.960 -0.025 0.000 0.219 64 G HA3 -0.411 3.534 3.960 -0.025 0.000 0.219 64 G C 1.698 176.608 174.900 0.016 0.000 1.177 64 G CA 1.048 46.178 45.100 0.049 0.000 0.773 64 G HN 0.446 nan 8.290 nan 0.000 0.573 65 K N 0.496 120.901 120.400 0.008 0.000 2.001 65 K HA -0.185 4.120 4.320 -0.025 0.000 0.214 65 K C 2.583 179.198 176.600 0.026 0.000 1.050 65 K CA 1.811 58.110 56.287 0.020 0.000 0.934 65 K CB -0.261 32.247 32.500 0.014 0.000 0.718 65 K HN 0.242 nan 8.250 nan 0.000 0.443 66 K N 0.064 120.445 120.400 -0.032 0.000 2.097 66 K HA -0.227 4.078 4.320 -0.025 0.000 0.214 66 K C 2.034 178.625 176.600 -0.015 0.000 1.052 66 K CA 2.126 58.378 56.287 -0.058 0.000 0.932 66 K CB -0.337 32.057 32.500 -0.178 0.000 0.716 66 K HN 0.051 nan 8.250 nan 0.000 0.455 67 V N 1.593 121.487 119.914 -0.034 0.000 2.261 67 V HA -0.242 3.863 4.120 -0.025 0.000 0.246 67 V C 2.273 178.564 176.094 0.328 0.000 1.047 67 V CA 1.594 63.980 62.300 0.143 0.000 1.015 67 V CB -0.371 31.561 31.823 0.181 0.000 0.642 67 V HN 0.323 nan 8.190 nan 0.000 0.446 68 L N -0.498 120.894 121.223 0.282 0.000 2.046 68 L HA -0.205 4.120 4.340 -0.025 0.000 0.208 68 L C 2.655 179.821 176.870 0.494 0.000 1.077 68 L CA 1.994 57.072 54.840 0.397 0.000 0.747 68 L CB -0.581 41.619 42.059 0.236 0.000 0.896 68 L HN 0.418 nan 8.230 nan 0.000 0.432 69 T N -1.244 113.505 114.554 0.326 0.000 2.597 69 T HA -0.292 4.043 4.350 -0.025 0.000 0.267 69 T C 2.038 176.869 174.700 0.217 0.000 1.053 69 T CA 2.074 64.339 62.100 0.275 0.000 1.165 69 T CB -0.316 68.647 68.868 0.158 0.000 0.863 69 T HN 0.311 nan 8.240 nan 0.000 0.427 70 S N -0.184 115.624 115.700 0.180 0.000 2.402 70 S HA -0.109 4.346 4.470 -0.025 0.000 0.233 70 S C 1.717 176.388 174.600 0.118 0.000 1.030 70 S CA 1.106 59.382 58.200 0.126 0.000 1.003 70 S CB -0.639 62.651 63.200 0.149 0.000 0.813 70 S HN 0.451 nan 8.310 nan 0.000 0.477 71 F N 1.716 121.758 119.950 0.154 0.000 2.095 71 F HA -0.023 4.488 4.527 -0.026 0.000 0.298 71 F C 2.671 178.310 175.800 -0.267 0.000 1.104 71 F CA 1.165 59.186 58.000 0.036 0.000 1.232 71 F CB -1.237 37.822 39.000 0.099 0.000 0.987 71 F HN 0.328 nan 8.300 nan 0.000 0.475 72 G N 0.185 108.804 108.800 -0.301 0.000 2.624 72 G HA2 -0.383 3.562 3.960 -0.025 0.000 0.221 72 G HA3 -0.383 3.562 3.960 -0.025 0.000 0.221 72 G C 1.262 175.979 174.900 -0.304 0.000 1.169 72 G CA 1.745 46.513 45.100 -0.553 0.000 0.771 72 G HN 0.298 nan 8.290 nan 0.000 0.598 73 D N 0.975 121.289 120.400 -0.144 0.000 2.123 73 D HA -0.025 4.600 4.640 -0.025 0.000 0.196 73 D C 2.755 178.943 176.300 -0.187 0.000 0.992 73 D CA 1.366 55.252 54.000 -0.190 0.000 0.833 73 D CB -0.686 39.955 40.800 -0.266 0.000 0.954 73 D HN 0.389 nan 8.370 nan 0.000 0.455 74 A N 0.445 123.229 122.820 -0.059 0.000 1.933 74 A HA -0.121 4.184 4.320 -0.025 0.000 0.218 74 A C 2.412 179.868 177.584 -0.212 0.000 1.175 74 A CA 0.999 53.020 52.037 -0.026 0.000 0.628 74 A CB -0.650 18.396 19.000 0.076 0.000 0.814 74 A HN 0.178 nan 8.150 nan 0.000 0.444 75 V N -0.395 119.304 119.914 -0.359 0.000 2.667 75 V HA -0.151 3.954 4.120 -0.025 0.000 0.252 75 V C 2.189 178.075 176.094 -0.347 0.000 1.065 75 V CA 2.040 64.066 62.300 -0.457 0.000 1.083 75 V CB -0.470 30.927 31.823 -0.710 0.000 0.692 75 V HN 0.526 nan 8.190 nan 0.000 0.468 76 K N 0.073 120.306 120.400 -0.279 0.000 2.504 76 K HA 0.001 4.306 4.320 -0.025 0.000 0.195 76 K C 0.704 177.213 176.600 -0.152 0.000 1.036 76 K CA 0.814 56.993 56.287 -0.180 0.000 0.984 76 K CB -0.076 32.341 32.500 -0.138 0.000 0.788 76 K HN 0.475 nan 8.250 nan 0.000 0.488 77 N N -0.313 118.286 118.700 -0.169 0.000 2.581 77 N HA 0.049 4.774 4.740 -0.025 0.000 0.274 77 N C -0.614 174.832 175.510 -0.107 0.000 1.629 77 N CA -0.032 52.944 53.050 -0.122 0.000 0.884 77 N CB 0.457 38.878 38.487 -0.110 0.000 1.423 77 N HN -0.124 nan 8.380 nan 0.000 0.507 78 L N 0.334 121.444 121.223 -0.188 0.000 2.549 78 L HA -0.031 4.294 4.340 -0.025 0.000 0.230 78 L C 0.899 177.803 176.870 0.056 0.000 1.162 78 L CA 1.553 56.252 54.840 -0.235 0.000 0.834 78 L CB -0.133 41.483 42.059 -0.738 0.000 0.947 78 L HN 0.340 nan 8.230 nan 0.000 0.452 79 D N -1.280 119.140 120.400 0.034 0.000 2.501 79 D HA 0.134 4.758 4.640 -0.025 0.000 0.226 79 D C 0.242 176.576 176.300 0.056 0.000 1.198 79 D CA 0.182 54.238 54.000 0.093 0.000 0.830 79 D CB 0.356 41.184 40.800 0.047 0.000 1.014 79 D HN 0.130 nan 8.370 nan 0.000 0.496 80 N N 0.292 119.023 118.700 0.052 0.000 2.542 80 N HA 0.136 4.861 4.740 -0.025 0.000 0.253 80 N C 0.812 176.341 175.510 0.032 0.000 1.461 80 N CA -0.058 53.006 53.050 0.023 0.000 1.115 80 N CB 0.172 38.650 38.487 -0.016 0.000 1.439 80 N HN -0.003 nan 8.380 nan 0.000 0.533 81 I N -0.065 120.560 120.570 0.090 0.000 2.333 81 I HA -0.126 4.029 4.170 -0.025 0.000 0.246 81 I C 2.332 178.543 176.117 0.157 0.000 1.106 81 I CA 0.495 61.886 61.300 0.151 0.000 1.411 81 I CB 0.017 38.129 38.000 0.186 0.000 1.082 81 I HN 0.228 nan 8.210 nan 0.000 0.420 82 K N 1.602 122.063 120.400 0.101 0.000 2.031 82 K HA -0.311 3.994 4.320 -0.025 0.000 0.228 82 K C 1.624 178.254 176.600 0.049 0.000 1.050 82 K CA 2.684 59.014 56.287 0.071 0.000 0.980 82 K CB -0.359 32.168 32.500 0.044 0.000 0.738 82 K HN 0.441 nan 8.250 nan 0.000 0.451 83 N N -0.639 118.065 118.700 0.007 0.000 2.409 83 N HA -0.067 4.658 4.740 -0.025 0.000 0.179 83 N C 1.646 177.096 175.510 -0.101 0.000 1.032 83 N CA 1.241 54.271 53.050 -0.033 0.000 0.898 83 N CB -0.166 38.298 38.487 -0.037 0.000 0.971 83 N HN 0.307 nan 8.380 nan 0.000 0.441 84 T N 1.011 115.465 114.554 -0.167 0.000 2.699 84 T HA -0.102 4.233 4.350 -0.025 0.000 0.268 84 T C 1.126 175.455 174.700 -0.619 0.000 1.036 84 T CA 1.224 63.060 62.100 -0.441 0.000 1.147 84 T CB -0.256 68.237 68.868 -0.625 0.000 0.862 84 T HN 0.209 nan 8.240 nan 0.000 0.446 85 F N 1.009 120.903 119.950 -0.093 0.000 2.660 85 F HA 0.251 4.762 4.527 -0.025 0.000 0.302 85 F C 2.308 178.066 175.800 -0.070 0.000 1.103 85 F CA -0.244 57.693 58.000 -0.105 0.000 1.340 85 F CB -0.307 38.596 39.000 -0.162 0.000 1.048 85 F HN 0.145 nan 8.300 nan 0.000 0.551 86 S N -0.422 115.278 115.700 -0.000 0.000 2.387 86 S HA -0.213 4.242 4.470 -0.025 0.000 0.226 86 S C 1.952 176.551 174.600 -0.003 0.000 1.026 86 S CA 1.079 59.283 58.200 0.007 0.000 0.972 86 S CB -0.307 62.886 63.200 -0.012 0.000 0.814 86 S HN 0.483 nan 8.310 nan 0.000 0.477 87 Q N -0.293 119.493 119.800 -0.023 0.000 2.172 87 Q HA 0.147 4.471 4.340 -0.025 0.000 0.200 87 Q C 1.805 177.818 176.000 0.023 0.000 0.964 87 Q CA 0.729 56.523 55.803 -0.015 0.000 0.855 87 Q CB -0.175 28.544 28.738 -0.031 0.000 0.918 87 Q HN 0.415 nan 8.270 nan 0.000 0.444 88 L N 0.079 121.341 121.223 0.065 0.000 2.275 88 L HA -0.078 4.247 4.340 -0.025 0.000 0.215 88 L C 2.181 179.202 176.870 0.250 0.000 1.119 88 L CA 1.624 56.574 54.840 0.183 0.000 0.790 88 L CB -0.876 41.335 42.059 0.252 0.000 0.919 88 L HN 0.231 nan 8.230 nan 0.000 0.443 89 S N -1.325 114.451 115.700 0.127 0.000 2.425 89 S HA -0.072 4.383 4.470 -0.025 0.000 0.225 89 S C 1.739 176.357 174.600 0.031 0.000 1.024 89 S CA 0.408 58.664 58.200 0.092 0.000 0.951 89 S CB 0.049 63.270 63.200 0.036 0.000 0.796 89 S HN 0.489 nan 8.310 nan 0.000 0.498 90 E N 0.628 120.822 120.200 -0.010 0.000 2.077 90 E HA -0.136 4.199 4.350 -0.025 0.000 0.193 90 E C 2.029 178.587 176.600 -0.071 0.000 0.989 90 E CA 1.307 57.672 56.400 -0.059 0.000 0.800 90 E CB -0.307 29.362 29.700 -0.051 0.000 0.746 90 E HN 0.458 nan 8.360 nan 0.000 0.452 91 L N 0.312 121.497 121.223 -0.063 0.000 2.141 91 L HA -0.130 4.194 4.340 -0.025 0.000 0.209 91 L C 1.856 178.610 176.870 -0.194 0.000 1.094 91 L CA 1.864 56.612 54.840 -0.154 0.000 0.763 91 L CB -0.200 41.733 42.059 -0.211 0.000 0.908 91 L HN 0.062 nan 8.230 nan 0.000 0.437 92 H N -2.585 116.495 119.070 0.018 0.000 2.448 92 H HA 0.008 4.549 4.556 -0.026 0.000 0.292 92 H C 2.148 177.521 175.328 0.076 0.000 1.035 92 H CA 1.573 57.676 56.048 0.092 0.000 1.349 92 H CB -0.018 29.889 29.762 0.241 0.000 1.425 92 H HN 0.387 nan 8.280 nan 0.000 0.539 93 C N -0.048 119.309 119.300 0.095 0.000 2.524 93 C HA 0.004 4.448 4.460 -0.025 0.000 0.284 93 C C 2.018 176.929 174.990 -0.133 0.000 1.346 93 C CA 0.238 59.258 59.018 0.003 0.000 1.739 93 C CB 0.073 27.563 27.740 -0.418 0.000 2.119 93 C HN 0.590 nan 8.230 nan 0.000 0.501 94 D N 1.040 121.316 120.400 -0.206 0.000 2.106 94 D HA -0.092 4.533 4.640 -0.025 0.000 0.203 94 D C 2.176 178.161 176.300 -0.526 0.000 0.977 94 D CA 0.995 54.830 54.000 -0.274 0.000 0.844 94 D CB -0.443 40.255 40.800 -0.170 0.000 1.002 94 D HN 0.348 nan 8.370 nan 0.000 0.461 95 K N 0.258 120.444 120.400 -0.356 0.000 2.044 95 K HA -0.033 4.272 4.320 -0.025 0.000 0.204 95 K C 1.790 178.184 176.600 -0.344 0.000 1.049 95 K CA 0.468 56.567 56.287 -0.313 0.000 0.945 95 K CB -0.003 32.394 32.500 -0.171 0.000 0.724 95 K HN 0.020 nan 8.250 nan 0.000 0.440 96 L N 0.191 121.269 121.223 -0.241 0.000 2.463 96 L HA 0.076 4.401 4.340 -0.025 0.000 0.219 96 L C -0.034 176.905 176.870 0.114 0.000 1.088 96 L CA 1.159 55.968 54.840 -0.052 0.000 0.849 96 L CB -0.767 41.237 42.059 -0.092 0.000 1.012 96 L HN 0.354 nan 8.230 nan 0.000 0.468 97 H N -2.789 116.338 119.070 0.096 0.000 2.903 97 H HA -0.123 4.423 4.556 -0.017 0.000 0.285 97 H C 0.251 175.663 175.328 0.140 0.000 1.231 97 H CA 0.134 56.264 56.048 0.136 0.000 1.135 97 H CB -1.966 27.879 29.762 0.138 0.000 1.328 97 H HN -0.020 nan 8.280 nan 0.000 0.388 98 V N 1.372 121.320 119.914 0.057 0.000 2.557 98 V HA -0.096 4.009 4.120 -0.025 0.000 0.301 98 V C 1.195 177.171 176.094 -0.198 0.000 1.026 98 V CA 0.584 62.743 62.300 -0.234 0.000 1.137 98 V CB 0.713 32.272 31.823 -0.441 0.000 0.917 98 V HN 0.376 nan 8.190 nan 0.000 0.484 99 D N 8.304 128.584 120.400 -0.199 0.000 2.383 99 D HA 0.097 4.722 4.640 -0.025 0.000 0.252 99 D C -1.201 174.796 176.300 -0.506 0.000 1.166 99 D CA -1.507 52.337 54.000 -0.259 0.000 0.879 99 D CB 1.961 42.676 40.800 -0.141 0.000 1.164 99 D HN 0.301 nan 8.370 nan 0.000 0.462 100 P HA -0.199 nan 4.420 nan 0.000 0.217 100 P C 0.979 178.092 177.300 -0.311 0.000 1.148 100 P CA 0.876 63.681 63.100 -0.492 0.000 0.834 100 P CB 0.344 31.898 31.700 -0.243 0.000 0.783 101 E N -0.240 119.824 120.200 -0.226 0.000 2.273 101 E HA -0.164 4.171 4.350 -0.025 0.000 0.198 101 E C 1.536 178.068 176.600 -0.114 0.000 1.002 101 E CA 0.721 57.051 56.400 -0.117 0.000 0.828 101 E CB -0.527 29.121 29.700 -0.086 0.000 0.747 101 E HN 0.432 nan 8.360 nan 0.000 0.491 102 N N -0.433 118.109 118.700 -0.263 0.000 2.463 102 N HA -0.057 4.668 4.740 -0.025 0.000 0.181 102 N C 1.232 176.719 175.510 -0.038 0.000 1.078 102 N CA 0.379 53.332 53.050 -0.161 0.000 0.902 102 N CB -0.026 38.354 38.487 -0.179 0.000 0.970 102 N HN 0.140 nan 8.380 nan 0.000 0.451 103 F N 1.381 121.340 119.950 0.014 0.000 2.387 103 F HA 0.171 4.686 4.527 -0.021 0.000 0.294 103 F C 2.429 178.268 175.800 0.064 0.000 1.093 103 F CA 0.062 58.077 58.000 0.026 0.000 1.420 103 F CB -0.468 38.535 39.000 0.005 0.000 1.086 103 F HN -0.050 nan 8.300 nan 0.000 0.531 104 R N 0.878 121.522 120.500 0.240 0.000 2.075 104 R HA -0.164 4.161 4.340 -0.025 0.000 0.230 104 R C 2.087 178.472 176.300 0.141 0.000 1.140 104 R CA 1.510 57.717 56.100 0.178 0.000 0.928 104 R CB -0.831 29.545 30.300 0.126 0.000 0.834 104 R HN 0.125 nan 8.270 nan 0.000 0.429 105 L N 1.395 122.662 121.223 0.073 0.000 2.030 105 L HA -0.263 4.062 4.340 -0.025 0.000 0.222 105 L C 2.598 179.553 176.870 0.141 0.000 1.082 105 L CA 1.613 56.479 54.840 0.043 0.000 0.785 105 L CB -1.564 40.393 42.059 -0.171 0.000 0.895 105 L HN 0.353 nan 8.230 nan 0.000 0.439 106 L N -0.312 121.013 121.223 0.170 0.000 2.201 106 L HA -0.005 4.320 4.340 -0.025 0.000 0.212 106 L C 2.258 179.226 176.870 0.164 0.000 1.105 106 L CA 1.891 56.843 54.840 0.185 0.000 0.775 106 L CB -1.009 41.186 42.059 0.227 0.000 0.913 106 L HN 0.222 nan 8.230 nan 0.000 0.440 107 G N -1.217 107.696 108.800 0.189 0.000 2.403 107 G HA2 -0.221 3.724 3.960 -0.025 0.000 0.216 107 G HA3 -0.221 3.724 3.960 -0.025 0.000 0.216 107 G C 1.252 176.233 174.900 0.135 0.000 1.154 107 G CA 0.673 45.876 45.100 0.173 0.000 0.784 107 G HN 0.385 nan 8.290 nan 0.000 0.538 108 D N 0.488 120.974 120.400 0.144 0.000 2.144 108 D HA -0.036 4.589 4.640 -0.025 0.000 0.199 108 D C 2.455 178.818 176.300 0.105 0.000 0.984 108 D CA 0.377 54.458 54.000 0.135 0.000 0.834 108 D CB -0.037 40.853 40.800 0.151 0.000 0.955 108 D HN 0.339 nan 8.370 nan 0.000 0.465 109 I N 0.482 121.116 120.570 0.107 0.000 2.353 109 I HA -0.166 3.989 4.170 -0.025 0.000 0.248 109 I C 2.383 178.493 176.117 -0.013 0.000 1.119 109 I CA 0.275 61.611 61.300 0.059 0.000 1.417 109 I CB 0.066 38.117 38.000 0.085 0.000 1.078 109 I HN 0.047 nan 8.210 nan 0.000 0.421 110 L N 0.665 121.871 121.223 -0.027 0.000 2.189 110 L HA -0.245 4.080 4.340 -0.025 0.000 0.214 110 L C 2.278 179.048 176.870 -0.166 0.000 1.097 110 L CA 1.914 56.677 54.840 -0.128 0.000 0.764 110 L CB -0.148 41.799 42.059 -0.187 0.000 0.900 110 L HN 0.292 nan 8.230 nan 0.000 0.436 111 I N -0.999 119.522 120.570 -0.082 0.000 2.628 111 I HA -0.212 3.943 4.170 -0.025 0.000 0.255 111 I C 2.317 178.317 176.117 -0.196 0.000 1.119 111 I CA 0.393 61.627 61.300 -0.109 0.000 1.448 111 I CB 0.124 38.194 38.000 0.117 0.000 1.133 111 I HN 0.087 nan 8.210 nan 0.000 0.438 112 I N 0.279 120.799 120.570 -0.082 0.000 2.248 112 I HA -0.294 3.861 4.170 -0.025 0.000 0.248 112 I C 2.442 178.462 176.117 -0.162 0.000 1.107 112 I CA 1.275 62.520 61.300 -0.092 0.000 1.373 112 I CB -0.440 37.541 38.000 -0.032 0.000 1.055 112 I HN 0.041 nan 8.210 nan 0.000 0.418 113 V N 0.940 120.745 119.914 -0.182 0.000 2.548 113 V HA -0.206 3.898 4.120 -0.025 0.000 0.249 113 V C 2.256 178.155 176.094 -0.326 0.000 1.055 113 V CA 1.494 63.672 62.300 -0.203 0.000 1.065 113 V CB -0.359 31.329 31.823 -0.224 0.000 0.681 113 V HN 0.372 nan 8.190 nan 0.000 0.462 114 L N 0.069 121.010 121.223 -0.470 0.000 2.240 114 L HA 0.010 4.335 4.340 -0.025 0.000 0.211 114 L C 2.688 179.187 176.870 -0.618 0.000 1.106 114 L CA 1.110 55.615 54.840 -0.560 0.000 0.793 114 L CB -0.842 40.803 42.059 -0.689 0.000 0.927 114 L HN 0.292 nan 8.230 nan 0.000 0.446 115 A N 0.547 122.901 122.820 -0.776 0.000 1.917 115 A HA -0.203 4.102 4.320 -0.025 0.000 0.219 115 A C 2.438 179.918 177.584 -0.173 0.000 1.182 115 A CA 2.097 53.853 52.037 -0.467 0.000 0.633 115 A CB -0.593 18.286 19.000 -0.202 0.000 0.819 115 A HN 0.404 nan 8.150 nan 0.000 0.448 116 A N -2.372 120.354 122.820 -0.157 0.000 2.147 116 A HA 0.089 4.394 4.320 -0.025 0.000 0.211 116 A C 1.626 179.119 177.584 -0.152 0.000 1.160 116 A CA 0.636 52.616 52.037 -0.096 0.000 0.781 116 A CB -0.507 18.459 19.000 -0.056 0.000 0.842 116 A HN 0.717 nan 8.150 nan 0.000 0.475 117 H N -2.871 115.910 119.070 -0.481 0.000 2.586 117 H HA 0.218 4.759 4.556 -0.025 0.000 0.273 117 H C -0.033 174.759 175.328 -0.894 0.000 0.997 117 H CA 0.262 55.876 56.048 -0.724 0.000 1.177 117 H CB 0.364 29.517 29.762 -1.015 0.000 1.471 117 H HN 0.545 nan 8.280 nan 0.000 0.538 118 F N -0.762 119.177 119.950 -0.020 0.000 2.856 118 F HA 0.166 4.677 4.527 -0.026 0.000 0.338 118 F C 1.218 177.041 175.800 0.039 0.000 1.100 118 F CA -0.069 57.929 58.000 -0.002 0.000 1.150 118 F CB 0.525 39.519 39.000 -0.009 0.000 1.101 118 F HN -0.101 nan 8.300 nan 0.000 0.548 119 S N 0.550 116.334 115.700 0.140 0.000 3.144 119 S HA -0.302 4.152 4.470 -0.025 0.000 0.629 119 S C 1.747 176.450 174.600 0.172 0.000 2.962 119 S CA 1.283 59.555 58.200 0.120 0.000 3.700 119 S CB -0.529 62.706 63.200 0.058 0.000 0.286 119 S HN 0.317 nan 8.310 nan 0.000 1.464 120 K N 0.797 121.267 120.400 0.117 0.000 2.362 120 K HA -0.152 4.153 4.320 -0.025 0.000 0.202 120 K C 1.487 178.154 176.600 0.111 0.000 1.045 120 K CA 1.627 57.974 56.287 0.101 0.000 0.936 120 K CB -0.697 31.840 32.500 0.063 0.000 0.747 120 K HN 0.527 nan 8.250 nan 0.000 0.467 121 D N -0.087 120.400 120.400 0.144 0.000 2.309 121 D HA -0.137 4.488 4.640 -0.025 0.000 0.212 121 D C -0.004 176.395 176.300 0.165 0.000 0.968 121 D CA 0.438 54.523 54.000 0.141 0.000 0.882 121 D CB -0.081 40.823 40.800 0.174 0.000 0.918 121 D HN 0.039 nan 8.370 nan 0.000 0.503 122 F N 1.214 121.202 119.950 0.063 0.000 2.560 122 F HA 0.256 4.768 4.527 -0.025 0.000 0.338 122 F C 0.220 176.049 175.800 0.047 0.000 1.201 122 F CA -0.451 57.574 58.000 0.041 0.000 1.291 122 F CB -0.404 38.634 39.000 0.064 0.000 1.627 122 F HN -0.390 nan 8.300 nan 0.000 0.588 123 T N 5.059 119.519 114.554 -0.156 0.000 2.937 123 T HA 0.005 4.340 4.350 -0.025 0.000 0.316 123 T C -1.248 173.302 174.700 -0.250 0.000 1.079 123 T CA -0.533 61.473 62.100 -0.156 0.000 1.131 123 T CB 1.074 69.892 68.868 -0.083 0.000 1.000 123 T HN 0.279 nan 8.240 nan 0.000 0.549 124 P HA -0.128 nan 4.420 nan 0.000 0.217 124 P C 1.159 178.394 177.300 -0.109 0.000 1.151 124 P CA 1.093 64.123 63.100 -0.118 0.000 0.849 124 P CB 0.220 31.891 31.700 -0.047 0.000 0.787 125 E N -1.487 118.666 120.200 -0.078 0.000 2.107 125 E HA -0.124 4.211 4.350 -0.025 0.000 0.191 125 E C 2.128 178.703 176.600 -0.042 0.000 0.982 125 E CA 0.738 57.116 56.400 -0.037 0.000 0.809 125 E CB -1.510 28.182 29.700 -0.012 0.000 0.756 125 E HN 0.229 nan 8.360 nan 0.000 0.459 126 C N 0.649 119.887 119.300 -0.103 0.000 2.446 126 C HA -0.092 4.353 4.460 -0.025 0.000 0.277 126 C C 2.659 177.558 174.990 -0.153 0.000 1.275 126 C CA 1.329 60.304 59.018 -0.072 0.000 1.727 126 C CB -0.777 26.858 27.740 -0.174 0.000 2.010 126 C HN 0.503 nan 8.230 nan 0.000 0.486 127 Q N 0.173 119.649 119.800 -0.540 0.000 2.167 127 Q HA -0.074 4.251 4.340 -0.025 0.000 0.202 127 Q C 2.150 178.189 176.000 0.065 0.000 0.970 127 Q CA 1.624 57.184 55.803 -0.405 0.000 0.855 127 Q CB -0.257 28.242 28.738 -0.398 0.000 0.911 127 Q HN 0.731 nan 8.270 nan 0.000 0.438 128 A N 0.392 123.224 122.820 0.021 0.000 2.067 128 A HA 0.036 4.340 4.320 -0.025 0.000 0.219 128 A C 2.135 179.792 177.584 0.121 0.000 1.158 128 A CA 1.232 53.314 52.037 0.074 0.000 0.661 128 A CB -0.516 18.506 19.000 0.037 0.000 0.801 128 A HN 0.539 nan 8.150 nan 0.000 0.452 129 A N -1.320 121.586 122.820 0.144 0.000 1.874 129 A HA -0.029 4.276 4.320 -0.025 0.000 0.214 129 A C 1.893 179.507 177.584 0.051 0.000 1.189 129 A CA 1.129 53.237 52.037 0.118 0.000 0.615 129 A CB -0.746 18.301 19.000 0.079 0.000 0.830 129 A HN 0.680 nan 8.150 nan 0.000 0.443 130 W N -0.192 121.206 121.300 0.165 0.000 2.388 130 W HA -0.064 4.580 4.660 -0.026 0.000 0.294 130 W C 2.531 179.168 176.519 0.197 0.000 1.212 130 W CA 1.255 58.727 57.345 0.211 0.000 1.271 130 W CB -0.059 29.597 29.460 0.327 0.000 1.126 130 W HN 0.278 nan 8.180 nan 0.000 0.535 131 Q N 0.709 120.730 119.800 0.369 0.000 2.167 131 Q HA -0.188 4.137 4.340 -0.025 0.000 0.202 131 Q C 2.060 178.157 176.000 0.161 0.000 0.970 131 Q CA 1.437 57.392 55.803 0.254 0.000 0.855 131 Q CB -0.421 28.435 28.738 0.196 0.000 0.911 131 Q HN 0.404 nan 8.270 nan 0.000 0.438 132 K N 0.085 120.566 120.400 0.136 0.000 2.228 132 K HA -0.029 4.276 4.320 -0.025 0.000 0.202 132 K C 2.046 178.730 176.600 0.140 0.000 1.051 132 K CA 0.290 56.621 56.287 0.073 0.000 0.960 132 K CB -0.023 32.495 32.500 0.031 0.000 0.743 132 K HN 0.170 nan 8.250 nan 0.000 0.458 133 L N 1.652 122.984 121.223 0.182 0.000 2.056 133 L HA -0.122 4.203 4.340 -0.025 0.000 0.207 133 L C 2.259 179.210 176.870 0.134 0.000 1.078 133 L CA 1.575 56.505 54.840 0.150 0.000 0.749 133 L CB -0.206 41.708 42.059 -0.242 0.000 0.901 133 L HN 0.226 nan 8.230 nan 0.000 0.433 134 V N -3.569 116.458 119.914 0.188 0.000 2.719 134 V HA -0.069 4.036 4.120 -0.025 0.000 0.252 134 V C 2.609 178.778 176.094 0.125 0.000 1.065 134 V CA 0.626 63.076 62.300 0.250 0.000 1.086 134 V CB -0.764 31.227 31.823 0.281 0.000 0.700 134 V HN 0.297 nan 8.190 nan 0.000 0.467 135 R N 0.710 121.247 120.500 0.062 0.000 2.120 135 R HA 0.018 4.343 4.340 -0.025 0.000 0.234 135 R C 2.166 178.351 176.300 -0.192 0.000 1.123 135 R CA 1.468 57.528 56.100 -0.066 0.000 0.975 135 R CB -1.129 29.087 30.300 -0.141 0.000 0.866 135 R HN 0.553 nan 8.270 nan 0.000 0.446 136 V N -0.290 119.558 119.914 -0.109 0.000 2.331 136 V HA -0.124 3.981 4.120 -0.025 0.000 0.242 136 V C 2.417 178.453 176.094 -0.097 0.000 1.034 136 V CA 1.069 63.293 62.300 -0.126 0.000 1.027 136 V CB -0.353 31.475 31.823 0.008 0.000 0.667 136 V HN -0.029 nan 8.190 nan 0.000 0.457 137 V N 0.881 120.706 119.914 -0.149 0.000 2.317 137 V HA -0.356 3.748 4.120 -0.025 0.000 0.251 137 V C 2.725 178.608 176.094 -0.353 0.000 1.065 137 V CA 2.365 64.411 62.300 -0.424 0.000 1.049 137 V CB -1.286 30.173 31.823 -0.607 0.000 0.651 137 V HN 0.575 nan 8.190 nan 0.000 0.450 138 A N -1.138 121.601 122.820 -0.134 0.000 1.972 138 A HA -0.236 4.069 4.320 -0.025 0.000 0.219 138 A C 1.997 179.671 177.584 0.150 0.000 1.169 138 A CA 1.990 54.018 52.037 -0.016 0.000 0.635 138 A CB -0.682 18.442 19.000 0.206 0.000 0.810 138 A HN 0.684 nan 8.150 nan 0.000 0.446 139 H N -0.676 118.375 119.070 -0.030 0.000 2.512 139 H HA 0.294 4.836 4.556 -0.024 0.000 0.279 139 H C 2.333 177.663 175.328 0.003 0.000 0.999 139 H CA 0.512 56.573 56.048 0.022 0.000 1.283 139 H CB -0.393 29.384 29.762 0.025 0.000 1.421 139 H HN 0.490 nan 8.280 nan 0.000 0.554 140 A N 0.584 123.443 122.820 0.066 0.000 1.930 140 A HA -0.073 4.232 4.320 -0.025 0.000 0.217 140 A C 2.268 179.854 177.584 0.002 0.000 1.175 140 A CA 1.093 53.149 52.037 0.032 0.000 0.627 140 A CB -0.625 18.384 19.000 0.014 0.000 0.815 140 A HN 0.341 nan 8.150 nan 0.000 0.443 141 L N -1.276 119.872 121.223 -0.125 0.000 2.270 141 L HA -0.011 4.314 4.340 -0.025 0.000 0.210 141 L C 2.786 179.685 176.870 0.048 0.000 1.104 141 L CA 0.762 55.502 54.840 -0.168 0.000 0.804 141 L CB -0.316 41.348 42.059 -0.658 0.000 0.937 141 L HN 0.413 nan 8.230 nan 0.000 0.450 142 A N -0.384 122.530 122.820 0.157 0.000 2.167 142 A HA -0.062 4.243 4.320 -0.025 0.000 0.214 142 A C 2.150 179.916 177.584 0.302 0.000 1.151 142 A CA 0.219 52.483 52.037 0.378 0.000 0.735 142 A CB -0.289 18.877 19.000 0.277 0.000 0.802 142 A HN 0.242 nan 8.150 nan 0.000 0.467 143 R N 0.290 120.877 120.500 0.145 0.000 2.196 143 R HA -0.219 4.106 4.340 -0.025 0.000 0.244 143 R C 0.900 177.226 176.300 0.043 0.000 1.121 143 R CA 1.845 58.001 56.100 0.094 0.000 0.930 143 R CB -0.647 29.687 30.300 0.056 0.000 0.890 143 R HN 0.316 nan 8.270 nan 0.000 0.435 144 K N 0.356 120.706 120.400 -0.083 0.000 2.215 144 K HA -0.149 4.156 4.320 -0.025 0.000 0.209 144 K C -0.513 175.623 176.600 -0.773 0.000 1.135 144 K CA 0.747 56.850 56.287 -0.306 0.000 1.245 144 K CB -0.432 31.882 32.500 -0.310 0.000 1.129 144 K HN 0.233 nan 8.250 nan 0.000 0.225 145 Y N -2.008 118.246 120.300 -0.076 0.000 2.956 145 Y HA 0.164 4.698 4.550 -0.026 0.000 0.126 145 Y C 0.414 176.247 175.900 -0.111 0.000 0.949 145 Y CA -0.604 57.343 58.100 -0.254 0.000 1.887 145 Y CB 0.256 38.426 38.460 -0.484 0.000 1.267 145 Y HN 0.214 nan 8.280 nan 0.000 0.224 146 H N 0.000 119.200 119.070 0.216 0.000 2.539 146 H HA 0.000 4.540 4.556 -0.027 0.000 0.296 146 H CA 0.000 56.114 56.048 0.110 0.000 1.023 146 H CB 0.000 29.813 29.762 0.085 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496