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 3abd_1_B DATA FIRST_RESID 10 DATA SEQUENCE NFGQVVADVL CEFLEVAVHL ILYVREVYPV GIFQKRKKYN VPVQMSCHPE DATA SEQUENCE LNQYIQDTLH CVKPLLEKND VEKVVVVILD KEHRPVEKFV FEITQPPLLS DATA SEQUENCE ISSDSLLSHV EQLLAAFILK ISVCDAVLDH NPPGCTFTVL VHTRXXXXXX DATA SEQUENCE XEKIQVIKDF PWILADEQDV HMHDPRLIPL KTMTSDILKM QLYVEERAHK DATA SEQUENCE GS 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.353 175.510 -0.262 0.000 1.280 10 N CA 0.000 53.008 53.050 -0.070 0.000 0.885 10 N CB 0.000 38.435 38.487 -0.086 0.000 1.341 11 F N 1.227 121.179 119.950 0.004 0.000 2.923 11 F HA 0.357 4.884 4.527 -0.000 0.000 0.314 11 F C 1.864 177.666 175.800 0.003 0.000 1.196 11 F CA -0.377 57.625 58.000 0.004 0.000 1.320 11 F CB 0.950 39.953 39.000 0.006 0.000 0.953 11 F HN 0.607 nan 8.300 nan 0.000 0.505 12 G N -0.118 108.737 108.800 0.092 0.000 2.408 12 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 12 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 12 G C 1.549 176.479 174.900 0.050 0.000 1.150 12 G CA 0.670 45.808 45.100 0.064 0.000 0.776 12 G HN 0.315 nan 8.290 nan 0.000 0.542 13 Q N 0.285 120.106 119.800 0.034 0.000 2.079 13 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 13 Q C 2.619 178.651 176.000 0.053 0.000 0.974 13 Q CA 1.471 57.292 55.803 0.030 0.000 0.840 13 Q CB -0.455 28.290 28.738 0.011 0.000 0.898 13 Q HN 0.268 nan 8.270 nan 0.000 0.430 14 V N -0.575 119.391 119.914 0.086 0.000 2.295 14 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 14 V C 2.269 178.410 176.094 0.078 0.000 1.049 14 V CA 1.685 64.048 62.300 0.104 0.000 1.024 14 V CB -0.679 31.256 31.823 0.186 0.000 0.648 14 V HN 0.247 nan 8.190 nan 0.000 0.447 15 V N 0.323 120.287 119.914 0.083 0.000 2.295 15 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 15 V C 2.733 178.845 176.094 0.029 0.000 1.049 15 V CA 2.042 64.369 62.300 0.044 0.000 1.024 15 V CB -1.208 30.642 31.823 0.046 0.000 0.648 15 V HN 0.559 nan 8.190 nan 0.000 0.447 16 A N -0.089 122.750 122.820 0.033 0.000 1.908 16 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 16 A C 2.003 179.602 177.584 0.026 0.000 1.181 16 A CA 2.173 54.224 52.037 0.023 0.000 0.627 16 A CB -0.660 18.352 19.000 0.020 0.000 0.818 16 A HN 0.547 nan 8.150 nan 0.000 0.445 17 D N -0.472 119.949 120.400 0.034 0.000 2.117 17 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 17 D C 2.085 178.411 176.300 0.043 0.000 0.987 17 D CA 1.377 55.398 54.000 0.035 0.000 0.829 17 D CB -0.442 40.381 40.800 0.037 0.000 0.961 17 D HN 0.203 nan 8.370 nan 0.000 0.460 18 V N 0.906 120.848 119.914 0.047 0.000 2.307 18 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 18 V C 2.627 178.768 176.094 0.079 0.000 1.045 18 V CA 1.058 63.395 62.300 0.062 0.000 1.024 18 V CB -0.341 31.502 31.823 0.033 0.000 0.651 18 V HN 0.194 nan 8.190 nan 0.000 0.449 19 L N -1.016 120.231 121.223 0.040 0.000 2.093 19 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 19 L C 2.560 179.478 176.870 0.080 0.000 1.085 19 L CA 1.434 56.307 54.840 0.056 0.000 0.755 19 L CB -0.531 41.532 42.059 0.006 0.000 0.904 19 L HN 0.413 nan 8.230 nan 0.000 0.435 20 C N -0.547 118.775 119.300 0.037 0.000 2.440 20 C HA -0.155 4.305 4.460 -0.000 0.000 0.278 20 C C 2.704 177.698 174.990 0.006 0.000 1.295 20 C CA 0.786 59.803 59.018 -0.001 0.000 1.738 20 C CB -0.605 27.121 27.740 -0.024 0.000 1.987 20 C HN 0.540 nan 8.230 nan 0.000 0.492 21 E N 0.024 120.257 120.200 0.056 0.000 2.047 21 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 21 E C 1.925 178.619 176.600 0.157 0.000 0.987 21 E CA 1.140 57.585 56.400 0.074 0.000 0.799 21 E CB -0.267 29.487 29.700 0.091 0.000 0.752 21 E HN 0.621 nan 8.360 nan 0.000 0.449 22 F N 1.295 121.285 119.950 0.067 0.000 2.102 22 F HA -0.143 4.383 4.527 -0.000 0.000 0.298 22 F C 1.878 177.635 175.800 -0.071 0.000 1.105 22 F CA 1.353 59.377 58.000 0.040 0.000 1.239 22 F CB -0.251 38.680 39.000 -0.115 0.000 0.991 22 F HN 0.005 nan 8.300 nan 0.000 0.474 23 L N 0.143 121.208 121.223 -0.262 0.000 2.141 23 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 23 L C 2.508 179.199 176.870 -0.299 0.000 1.094 23 L CA 1.648 56.206 54.840 -0.469 0.000 0.763 23 L CB -0.744 41.135 42.059 -0.299 0.000 0.908 23 L HN 0.302 nan 8.230 nan 0.000 0.437 24 E N 0.171 120.283 120.200 -0.147 0.000 2.038 24 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 24 E C 2.199 178.790 176.600 -0.015 0.000 1.000 24 E CA 1.829 58.203 56.400 -0.044 0.000 0.803 24 E CB 0.073 29.748 29.700 -0.041 0.000 0.750 24 E HN 0.231 nan 8.360 nan 0.000 0.448 25 V N 1.316 121.173 119.914 -0.096 0.000 2.295 25 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 25 V C 2.495 178.528 176.094 -0.102 0.000 1.049 25 V CA 1.881 64.135 62.300 -0.075 0.000 1.024 25 V CB -0.880 30.958 31.823 0.025 0.000 0.648 25 V HN 0.481 nan 8.190 nan 0.000 0.447 26 A N -0.287 122.338 122.820 -0.324 0.000 1.902 26 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 26 A C 2.413 179.911 177.584 -0.143 0.000 1.181 26 A CA 2.107 53.966 52.037 -0.297 0.000 0.623 26 A CB -0.728 17.924 19.000 -0.580 0.000 0.818 26 A HN 0.324 nan 8.150 nan 0.000 0.443 27 V N -0.498 119.332 119.914 -0.141 0.000 2.255 27 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 27 V C 2.398 178.433 176.094 -0.098 0.000 1.051 27 V CA 2.584 64.815 62.300 -0.116 0.000 1.018 27 V CB -1.093 30.686 31.823 -0.073 0.000 0.641 27 V HN 0.722 nan 8.190 nan 0.000 0.445 28 H N -0.964 118.063 119.070 -0.071 0.000 2.319 28 H HA -0.191 4.364 4.556 -0.000 0.000 0.297 28 H C 1.925 177.290 175.328 0.062 0.000 1.097 28 H CA 2.171 58.251 56.048 0.054 0.000 1.285 28 H CB -0.313 29.490 29.762 0.069 0.000 1.368 28 H HN 0.259 nan 8.280 nan 0.000 0.495 29 L N 0.210 121.496 121.223 0.105 0.000 2.093 29 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 29 L C 1.987 178.823 176.870 -0.057 0.000 1.085 29 L CA 1.333 56.189 54.840 0.026 0.000 0.755 29 L CB -0.506 41.560 42.059 0.013 0.000 0.904 29 L HN 0.314 nan 8.230 nan 0.000 0.435 30 I N -1.255 119.215 120.570 -0.167 0.000 2.226 30 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 30 I C 2.298 178.253 176.117 -0.271 0.000 1.100 30 I CA 1.195 62.278 61.300 -0.361 0.000 1.374 30 I CB -0.285 37.354 38.000 -0.601 0.000 1.057 30 I HN 0.233 nan 8.210 nan 0.000 0.413 31 L N -0.606 120.500 121.223 -0.195 0.000 2.042 31 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 31 L C 2.675 179.481 176.870 -0.106 0.000 1.076 31 L CA 1.526 56.312 54.840 -0.090 0.000 0.749 31 L CB -0.862 41.219 42.059 0.037 0.000 0.893 31 L HN 0.259 nan 8.230 nan 0.000 0.432 32 Y N 1.090 121.094 120.300 -0.492 0.000 2.089 32 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 32 Y C 2.553 178.213 175.900 -0.399 0.000 1.139 32 Y CA 2.081 59.661 58.100 -0.867 0.000 1.123 32 Y CB -0.427 37.401 38.460 -1.055 0.000 0.980 32 Y HN 0.013 nan 8.280 nan 0.000 0.493 33 V N -1.074 118.664 119.914 -0.293 0.000 2.809 33 V HA -0.054 4.066 4.120 -0.000 0.000 0.256 33 V C 1.541 177.512 176.094 -0.205 0.000 1.080 33 V CA 1.536 63.674 62.300 -0.269 0.000 1.102 33 V CB -0.526 31.266 31.823 -0.051 0.000 0.705 33 V HN 0.247 nan 8.190 nan 0.000 0.475 34 R N 0.417 120.815 120.500 -0.171 0.000 2.359 34 R HA 0.278 4.618 4.340 -0.000 0.000 0.231 34 R C 0.818 177.054 176.300 -0.106 0.000 0.913 34 R CA 0.166 56.218 56.100 -0.080 0.000 1.075 34 R CB -1.289 29.001 30.300 -0.016 0.000 1.087 34 R HN 0.790 nan 8.270 nan 0.000 0.515 35 E N 0.866 120.950 120.200 -0.194 0.000 2.199 35 E HA -0.188 4.162 4.350 -0.000 0.000 0.208 35 E C 0.234 176.769 176.600 -0.107 0.000 1.310 35 E CA 0.090 56.390 56.400 -0.166 0.000 0.709 35 E CB -0.519 29.086 29.700 -0.158 0.000 1.127 35 E HN 0.015 nan 8.360 nan 0.000 0.354 36 V N 0.184 120.041 119.914 -0.095 0.000 2.719 36 V HA -0.079 4.041 4.120 -0.000 0.000 0.252 36 V C 0.719 176.559 176.094 -0.424 0.000 1.065 36 V CA 1.575 63.755 62.300 -0.201 0.000 1.086 36 V CB -0.304 31.429 31.823 -0.149 0.000 0.700 36 V HN 0.317 nan 8.190 nan 0.000 0.467 37 Y N -1.261 119.103 120.300 0.106 0.000 2.576 37 Y HA 0.568 5.118 4.550 -0.000 0.000 0.346 37 Y C -2.462 173.564 175.900 0.211 0.000 1.018 37 Y CA -3.212 54.979 58.100 0.151 0.000 1.050 37 Y CB 1.093 39.656 38.460 0.171 0.000 1.280 37 Y HN -0.102 nan 8.280 nan 0.000 0.474 38 P HA -0.028 nan 4.420 nan 0.000 0.265 38 P C 0.904 178.417 177.300 0.355 0.000 1.193 38 P CA 0.048 63.279 63.100 0.219 0.000 0.765 38 P CB 0.740 32.525 31.700 0.141 0.000 0.823 39 V N 1.334 121.413 119.914 0.274 0.000 2.490 39 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 39 V C 2.212 178.539 176.094 0.389 0.000 1.061 39 V CA 2.079 64.613 62.300 0.390 0.000 1.064 39 V CB -2.101 29.854 31.823 0.220 0.000 0.670 39 V HN 0.615 nan 8.190 nan 0.000 0.461 40 G N 1.635 110.575 108.800 0.234 0.000 2.485 40 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.221 40 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.221 40 G C 1.470 176.447 174.900 0.128 0.000 1.115 40 G CA 1.375 46.569 45.100 0.157 0.000 0.751 40 G HN 0.869 nan 8.290 nan 0.000 0.567 41 I N -3.599 117.032 120.570 0.102 0.000 3.578 41 I HA 0.415 4.585 4.170 -0.000 0.000 0.295 41 I C -0.040 175.951 176.117 -0.210 0.000 1.280 41 I CA -0.564 60.685 61.300 -0.085 0.000 1.347 41 I CB 0.049 37.911 38.000 -0.230 0.000 1.051 41 I HN -0.151 nan 8.210 nan 0.000 0.460 42 F N 1.866 121.866 119.950 0.082 0.000 2.399 42 F HA 0.546 5.073 4.527 -0.000 0.000 0.334 42 F C 0.374 176.161 175.800 -0.021 0.000 1.097 42 F CA -0.378 57.640 58.000 0.031 0.000 1.076 42 F CB 1.171 40.187 39.000 0.027 0.000 1.162 42 F HN 0.038 nan 8.300 nan 0.000 0.495 43 Q N 3.175 123.047 119.800 0.119 0.000 2.337 43 Q HA 0.245 4.585 4.340 -0.000 0.000 0.270 43 Q C -0.822 175.172 176.000 -0.010 0.000 1.043 43 Q CA -1.089 54.735 55.803 0.035 0.000 0.794 43 Q CB 1.786 30.530 28.738 0.009 0.000 1.281 43 Q HN 0.611 nan 8.270 nan 0.000 0.446 44 K N 3.753 124.130 120.400 -0.038 0.000 2.447 44 K HA 0.098 4.418 4.320 -0.000 0.000 0.281 44 K C -0.733 175.841 176.600 -0.043 0.000 1.031 44 K CA 0.618 56.868 56.287 -0.061 0.000 1.019 44 K CB 0.485 32.958 32.500 -0.045 0.000 0.918 44 K HN 0.588 nan 8.250 nan 0.000 0.476 45 R N 2.807 123.279 120.500 -0.048 0.000 2.846 45 R HA 0.340 4.680 4.340 -0.000 0.000 0.263 45 R C -1.187 175.093 176.300 -0.034 0.000 1.080 45 R CA -1.084 54.990 56.100 -0.043 0.000 0.961 45 R CB 1.573 31.839 30.300 -0.057 0.000 1.231 45 R HN 0.437 nan 8.270 nan 0.000 0.465 46 K N 1.719 122.098 120.400 -0.036 0.000 2.323 46 K HA 0.343 4.662 4.320 -0.000 0.000 0.259 46 K C -1.229 175.342 176.600 -0.048 0.000 0.947 46 K CA -0.613 55.659 56.287 -0.024 0.000 0.819 46 K CB 1.015 33.503 32.500 -0.021 0.000 1.109 46 K HN 0.272 nan 8.250 nan 0.000 0.429 47 K N 3.386 123.773 120.400 -0.021 0.000 2.464 47 K HA 0.199 4.519 4.320 -0.000 0.000 0.253 47 K C -0.956 175.648 176.600 0.005 0.000 0.933 47 K CA -0.730 55.489 56.287 -0.113 0.000 0.801 47 K CB 1.324 33.781 32.500 -0.073 0.000 1.271 47 K HN 0.640 nan 8.250 nan 0.000 0.430 48 Y N 0.182 120.505 120.300 0.039 0.000 3.825 48 Y HA -0.340 4.210 4.550 -0.000 0.000 0.221 48 Y C 0.494 176.418 175.900 0.040 0.000 1.195 48 Y CA 0.873 59.003 58.100 0.050 0.000 1.699 48 Y CB -2.451 36.062 38.460 0.088 0.000 1.531 48 Y HN 0.995 nan 8.280 nan 0.000 0.640 49 N N -2.238 116.508 118.700 0.077 0.000 2.753 49 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 49 N C -0.490 175.066 175.510 0.077 0.000 1.097 49 N CA 1.250 54.338 53.050 0.064 0.000 0.786 49 N CB -0.647 37.880 38.487 0.066 0.000 1.137 49 N HN 0.678 nan 8.380 nan 0.000 0.566 50 V N -4.253 115.722 119.914 0.101 0.000 3.040 50 V HA 0.879 4.999 4.120 -0.000 0.000 0.312 50 V C -2.540 173.594 176.094 0.066 0.000 1.115 50 V CA -2.018 60.334 62.300 0.088 0.000 0.998 50 V CB 2.308 34.199 31.823 0.114 0.000 1.042 50 V HN -0.119 nan 8.190 nan 0.000 0.433 51 P HA 0.398 nan 4.420 nan 0.000 0.276 51 P C -0.365 176.945 177.300 0.016 0.000 1.230 51 P CA 0.115 63.226 63.100 0.019 0.000 0.776 51 P CB 1.297 33.003 31.700 0.010 0.000 0.888 52 V N 0.695 120.604 119.914 -0.009 0.000 3.156 52 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 52 V C -1.041 174.992 176.094 -0.102 0.000 1.208 52 V CA -0.847 61.436 62.300 -0.028 0.000 1.063 52 V CB 2.252 34.081 31.823 0.009 0.000 1.098 52 V HN 0.285 nan 8.190 nan 0.000 0.452 53 Q N 1.622 121.335 119.800 -0.145 0.000 2.321 53 Q HA 0.625 4.965 4.340 -0.000 0.000 0.270 53 Q C -1.398 174.651 176.000 0.083 0.000 1.032 53 Q CA -0.464 55.217 55.803 -0.203 0.000 0.784 53 Q CB 2.095 30.341 28.738 -0.819 0.000 1.264 53 Q HN 0.811 nan 8.270 nan 0.000 0.448 54 M N 0.887 120.581 119.600 0.157 0.000 2.465 54 M HA 0.344 4.823 4.480 -0.000 0.000 0.316 54 M C 0.202 176.651 176.300 0.248 0.000 1.121 54 M CA -0.784 54.646 55.300 0.217 0.000 0.934 54 M CB 1.962 34.485 32.600 -0.128 0.000 1.692 54 M HN 0.515 nan 8.290 nan 0.000 0.444 55 S N 0.457 116.337 115.700 0.300 0.000 2.549 55 S HA 0.103 4.572 4.470 -0.000 0.000 0.283 55 S C 0.608 175.158 174.600 -0.083 0.000 1.320 55 S CA -0.365 57.656 58.200 -0.297 0.000 1.058 55 S CB 0.384 63.308 63.200 -0.460 0.000 0.882 55 S HN 0.829 nan 8.310 nan 0.000 0.498 56 C N 4.651 123.872 119.300 -0.131 0.000 2.855 56 C HA 0.314 4.774 4.460 -0.000 0.000 0.279 56 C C 0.781 175.739 174.990 -0.054 0.000 1.270 56 C CA -0.550 58.429 59.018 -0.064 0.000 1.702 56 C CB -1.881 25.829 27.740 -0.050 0.000 1.949 56 C HN 0.870 nan 8.230 nan 0.000 0.618 57 H N 2.189 121.157 119.070 -0.170 0.000 2.668 57 H HA 0.155 4.711 4.556 -0.000 0.000 0.303 57 H C -1.917 173.349 175.328 -0.103 0.000 1.074 57 H CA -1.001 54.960 56.048 -0.145 0.000 1.406 57 H CB 1.766 31.403 29.762 -0.208 0.000 1.442 57 H HN 0.090 nan 8.280 nan 0.000 0.482 58 P HA -0.064 nan 4.420 nan 0.000 0.222 58 P C 1.233 178.493 177.300 -0.067 0.000 1.153 58 P CA 0.773 63.766 63.100 -0.179 0.000 0.798 58 P CB 0.420 32.008 31.700 -0.186 0.000 0.796 59 E N -0.281 119.885 120.200 -0.057 0.000 2.046 59 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 59 E C 1.868 178.565 176.600 0.161 0.000 0.982 59 E CA 0.571 57.035 56.400 0.107 0.000 0.800 59 E CB -0.528 29.278 29.700 0.177 0.000 0.756 59 E HN -0.061 nan 8.360 nan 0.000 0.449 60 L N 1.992 123.330 121.223 0.190 0.000 2.013 60 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 60 L C 1.659 178.566 176.870 0.062 0.000 1.073 60 L CA 1.949 56.800 54.840 0.019 0.000 0.753 60 L CB -0.785 41.109 42.059 -0.275 0.000 0.890 60 L HN 0.144 nan 8.230 nan 0.000 0.432 61 N N -0.758 117.970 118.700 0.048 0.000 2.188 61 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 61 N C 1.836 177.393 175.510 0.078 0.000 1.018 61 N CA 1.168 54.267 53.050 0.081 0.000 0.858 61 N CB -0.363 38.178 38.487 0.090 0.000 0.989 61 N HN 0.439 nan 8.380 nan 0.000 0.426 62 Q N -0.061 119.781 119.800 0.070 0.000 2.124 62 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 62 Q C 1.827 177.841 176.000 0.024 0.000 0.977 62 Q CA 1.233 57.064 55.803 0.046 0.000 0.850 62 Q CB -0.528 28.243 28.738 0.054 0.000 0.901 62 Q HN 0.517 nan 8.270 nan 0.000 0.429 63 Y N -0.181 120.117 120.300 -0.005 0.000 2.181 63 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 63 Y C 1.743 177.613 175.900 -0.050 0.000 1.146 63 Y CA 1.830 59.931 58.100 0.002 0.000 1.164 63 Y CB -0.091 38.436 38.460 0.111 0.000 0.982 63 Y HN 0.145 nan 8.280 nan 0.000 0.515 64 I N -0.092 120.565 120.570 0.144 0.000 2.202 64 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 64 I C 2.538 178.609 176.117 -0.077 0.000 1.091 64 I CA 1.724 63.079 61.300 0.092 0.000 1.368 64 I CB -0.498 37.577 38.000 0.125 0.000 1.058 64 I HN 0.261 nan 8.210 nan 0.000 0.410 65 Q N 0.994 120.736 119.800 -0.096 0.000 2.061 65 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 65 Q C 1.756 177.590 176.000 -0.276 0.000 0.984 65 Q CA 2.159 57.836 55.803 -0.210 0.000 0.846 65 Q CB 0.027 28.692 28.738 -0.122 0.000 0.902 65 Q HN 0.399 nan 8.270 nan 0.000 0.421 66 D N -0.789 119.424 120.400 -0.312 0.000 2.117 66 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 66 D C 1.849 177.812 176.300 -0.562 0.000 0.987 66 D CA 1.766 55.473 54.000 -0.488 0.000 0.829 66 D CB -0.411 39.758 40.800 -1.053 0.000 0.961 66 D HN 0.304 nan 8.370 nan 0.000 0.460 67 T N 0.990 115.165 114.554 -0.633 0.000 2.684 67 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 67 T C 2.198 176.991 174.700 0.154 0.000 1.036 67 T CA 0.690 62.743 62.100 -0.078 0.000 1.148 67 T CB -0.247 68.597 68.868 -0.040 0.000 0.863 67 T HN 0.126 nan 8.240 nan 0.000 0.436 68 L N -0.393 120.817 121.223 -0.021 0.000 2.109 68 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 68 L C 2.463 179.316 176.870 -0.028 0.000 1.086 68 L CA 1.242 56.065 54.840 -0.028 0.000 0.760 68 L CB -0.598 41.398 42.059 -0.105 0.000 0.910 68 L HN 0.393 nan 8.230 nan 0.000 0.437 69 H N -1.290 117.763 119.070 -0.028 0.000 2.353 69 H HA -0.232 4.323 4.556 -0.000 0.000 0.298 69 H C 2.415 177.739 175.328 -0.007 0.000 1.103 69 H CA 1.783 57.815 56.048 -0.027 0.000 1.293 69 H CB -0.073 29.658 29.762 -0.051 0.000 1.372 69 H HN 0.391 nan 8.280 nan 0.000 0.501 70 C N -0.455 118.947 119.300 0.170 0.000 2.457 70 C HA -0.058 4.402 4.460 -0.000 0.000 0.278 70 C C 2.758 177.695 174.990 -0.088 0.000 1.309 70 C CA 0.461 59.527 59.018 0.080 0.000 1.735 70 C CB -0.447 27.453 27.740 0.267 0.000 1.992 70 C HN 0.388 nan 8.230 nan 0.000 0.493 71 V N 1.219 121.103 119.914 -0.050 0.000 2.667 71 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 71 V C 2.486 178.545 176.094 -0.059 0.000 1.065 71 V CA 1.698 63.935 62.300 -0.105 0.000 1.083 71 V CB -0.695 31.115 31.823 -0.023 0.000 0.692 71 V HN 0.576 nan 8.190 nan 0.000 0.468 72 K N 0.743 121.134 120.400 -0.016 0.000 2.032 72 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 72 K C -0.244 176.350 176.600 -0.010 0.000 1.048 72 K CA 1.949 58.236 56.287 0.000 0.000 0.927 72 K CB -0.942 31.578 32.500 0.034 0.000 0.712 72 K HN 0.439 nan 8.250 nan 0.000 0.441 73 P HA -0.114 nan 4.420 nan 0.000 0.221 73 P C 1.286 178.566 177.300 -0.035 0.000 1.150 73 P CA 1.081 64.166 63.100 -0.024 0.000 0.800 73 P CB 0.012 31.694 31.700 -0.030 0.000 0.787 74 L N -1.120 120.069 121.223 -0.056 0.000 2.093 74 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 74 L C 2.666 179.520 176.870 -0.027 0.000 1.085 74 L CA 1.049 55.856 54.840 -0.054 0.000 0.755 74 L CB -0.838 41.167 42.059 -0.090 0.000 0.904 74 L HN -0.093 nan 8.230 nan 0.000 0.435 75 L N -0.492 120.719 121.223 -0.021 0.000 2.093 75 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 75 L C 2.736 179.609 176.870 0.005 0.000 1.085 75 L CA 0.965 55.803 54.840 -0.003 0.000 0.755 75 L CB -0.502 41.557 42.059 -0.000 0.000 0.904 75 L HN 0.314 nan 8.230 nan 0.000 0.435 76 E N 1.278 121.479 120.200 0.002 0.000 2.150 76 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 76 E C 1.605 178.209 176.600 0.006 0.000 0.985 76 E CA 1.192 57.597 56.400 0.008 0.000 0.814 76 E CB 0.173 29.875 29.700 0.004 0.000 0.752 76 E HN 0.406 nan 8.360 nan 0.000 0.466 77 K N 0.718 121.118 120.400 -0.001 0.000 2.505 77 K HA -0.008 4.312 4.320 -0.000 0.000 0.192 77 K C 0.463 177.067 176.600 0.007 0.000 1.025 77 K CA 0.295 56.582 56.287 -0.000 0.000 1.086 77 K CB -0.075 32.420 32.500 -0.008 0.000 0.840 77 K HN 0.017 nan 8.250 nan 0.000 0.514 78 N N 1.544 120.251 118.700 0.012 0.000 2.727 78 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 78 N C -0.867 174.654 175.510 0.017 0.000 1.048 78 N CA 0.770 53.832 53.050 0.019 0.000 0.714 78 N CB -1.069 37.433 38.487 0.025 0.000 0.959 78 N HN 0.206 nan 8.380 nan 0.000 0.544 79 D N -0.915 119.491 120.400 0.009 0.000 2.369 79 D HA 0.188 4.828 4.640 -0.000 0.000 0.211 79 D C -0.134 176.177 176.300 0.018 0.000 1.077 79 D CA 0.263 54.268 54.000 0.008 0.000 0.842 79 D CB 0.537 41.332 40.800 -0.008 0.000 0.947 79 D HN 0.156 nan 8.370 nan 0.000 0.509 80 V N 1.465 121.394 119.914 0.025 0.000 2.370 80 V HA 0.150 4.270 4.120 -0.000 0.000 0.283 80 V C 1.327 177.459 176.094 0.063 0.000 1.023 80 V CA -0.479 61.848 62.300 0.045 0.000 0.857 80 V CB 2.345 34.188 31.823 0.034 0.000 0.985 80 V HN -0.022 nan 8.190 nan 0.000 0.443 81 E N 4.205 124.458 120.200 0.089 0.000 2.102 81 E HA 0.092 4.442 4.350 -0.000 0.000 0.190 81 E C 0.207 176.851 176.600 0.073 0.000 0.971 81 E CA 0.729 57.180 56.400 0.086 0.000 0.821 81 E CB 0.473 30.238 29.700 0.108 0.000 0.777 81 E HN 0.664 nan 8.360 nan 0.000 0.460 82 K N 0.159 120.612 120.400 0.088 0.000 2.527 82 K HA 0.437 4.757 4.320 -0.000 0.000 0.260 82 K C -1.614 175.068 176.600 0.136 0.000 0.937 82 K CA -0.740 55.574 56.287 0.046 0.000 0.826 82 K CB 2.975 35.355 32.500 -0.201 0.000 1.359 82 K HN -0.165 nan 8.250 nan 0.000 0.434 83 V N 2.237 122.254 119.914 0.171 0.000 2.487 83 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 83 V C -0.832 175.444 176.094 0.302 0.000 1.028 83 V CA -0.832 61.596 62.300 0.213 0.000 0.860 83 V CB 1.829 33.723 31.823 0.118 0.000 0.991 83 V HN 0.487 nan 8.190 nan 0.000 0.427 84 V N 5.327 125.423 119.914 0.304 0.000 2.483 84 V HA 0.432 4.552 4.120 -0.000 0.000 0.297 84 V C -0.246 176.052 176.094 0.341 0.000 1.027 84 V CA -0.745 61.742 62.300 0.310 0.000 0.855 84 V CB 2.005 33.976 31.823 0.247 0.000 0.995 84 V HN 0.580 nan 8.190 nan 0.000 0.424 85 V N 5.718 125.870 119.914 0.396 0.000 2.368 85 V HA 0.325 4.445 4.120 -0.000 0.000 0.266 85 V C 0.085 176.410 176.094 0.385 0.000 1.045 85 V CA -0.383 62.147 62.300 0.383 0.000 0.899 85 V CB 1.344 33.360 31.823 0.320 0.000 1.006 85 V HN 0.622 nan 8.190 nan 0.000 0.470 86 V N 6.958 127.080 119.914 0.346 0.000 2.394 86 V HA 0.453 4.573 4.120 -0.000 0.000 0.282 86 V C 0.085 176.354 176.094 0.292 0.000 1.031 86 V CA -0.406 62.064 62.300 0.284 0.000 0.881 86 V CB 1.676 33.630 31.823 0.218 0.000 0.982 86 V HN 0.654 nan 8.190 nan 0.000 0.451 87 I N 6.147 126.870 120.570 0.255 0.000 2.331 87 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 87 I C -0.469 175.732 176.117 0.140 0.000 0.998 87 I CA -0.242 61.181 61.300 0.206 0.000 1.267 87 I CB 1.251 39.367 38.000 0.193 0.000 1.386 87 I HN 0.359 nan 8.210 nan 0.000 0.476 88 L N 5.507 126.797 121.223 0.112 0.000 2.346 88 L HA 0.418 4.758 4.340 -0.000 0.000 0.274 88 L C -0.320 176.564 176.870 0.022 0.000 1.007 88 L CA -0.988 53.898 54.840 0.077 0.000 0.818 88 L CB 1.781 43.899 42.059 0.098 0.000 1.284 88 L HN 0.593 nan 8.230 nan 0.000 0.424 89 D N 1.152 121.547 120.400 -0.008 0.000 2.447 89 D HA 0.046 4.686 4.640 -0.000 0.000 0.265 89 D C 0.784 177.002 176.300 -0.137 0.000 1.250 89 D CA -0.587 53.379 54.000 -0.056 0.000 1.046 89 D CB 0.584 41.357 40.800 -0.045 0.000 1.095 89 D HN 0.569 nan 8.370 nan 0.000 0.555 90 K N -0.891 119.415 120.400 -0.158 0.000 2.362 90 K HA -0.127 4.193 4.320 -0.000 0.000 0.200 90 K C 0.718 177.100 176.600 -0.364 0.000 1.046 90 K CA 1.097 57.234 56.287 -0.250 0.000 0.952 90 K CB -0.176 32.228 32.500 -0.160 0.000 0.753 90 K HN 0.245 nan 8.250 nan 0.000 0.466 91 E N 0.368 120.438 120.200 -0.215 0.000 2.465 91 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 91 E C -0.784 175.787 176.600 -0.048 0.000 1.053 91 E CA 0.049 56.368 56.400 -0.135 0.000 0.869 91 E CB -0.137 29.544 29.700 -0.032 0.000 0.977 91 E HN 0.468 nan 8.360 nan 0.000 0.483 92 H N -1.413 117.659 119.070 0.003 0.000 3.022 92 H HA -0.170 4.386 4.556 -0.000 0.000 0.258 92 H C -0.434 174.908 175.328 0.024 0.000 1.212 92 H CA 0.489 56.541 56.048 0.007 0.000 1.126 92 H CB -1.424 28.338 29.762 0.000 0.000 1.267 92 H HN 0.051 nan 8.280 nan 0.000 0.345 93 R N 1.443 121.995 120.500 0.087 0.000 2.297 93 R HA 0.285 4.625 4.340 -0.000 0.000 0.308 93 R C -2.609 173.733 176.300 0.071 0.000 1.029 93 R CA -1.902 54.247 56.100 0.082 0.000 0.929 93 R CB 0.546 30.885 30.300 0.065 0.000 1.046 93 R HN -0.032 nan 8.270 nan 0.000 0.461 94 P HA -0.081 nan 4.420 nan 0.000 0.267 94 P C 0.659 177.990 177.300 0.050 0.000 1.209 94 P CA 0.132 63.277 63.100 0.074 0.000 0.763 94 P CB 0.766 32.513 31.700 0.077 0.000 0.816 95 V N 0.731 120.676 119.914 0.053 0.000 3.379 95 V HA 0.323 4.443 4.120 -0.000 0.000 0.249 95 V C 0.361 176.472 176.094 0.029 0.000 1.184 95 V CA 0.734 63.053 62.300 0.032 0.000 1.106 95 V CB -0.407 31.429 31.823 0.022 0.000 0.826 95 V HN 0.333 nan 8.190 nan 0.000 0.465 96 E N 0.064 120.301 120.200 0.061 0.000 2.366 96 E HA 0.640 4.990 4.350 -0.000 0.000 0.278 96 E C -1.577 175.072 176.600 0.082 0.000 0.923 96 E CA -0.778 55.641 56.400 0.033 0.000 0.761 96 E CB 2.667 32.413 29.700 0.077 0.000 1.231 96 E HN 0.295 nan 8.360 nan 0.000 0.443 97 K N 1.797 122.184 120.400 -0.022 0.000 2.507 97 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 97 K C -1.413 175.107 176.600 -0.134 0.000 0.943 97 K CA -0.552 55.763 56.287 0.048 0.000 0.808 97 K CB 1.335 33.868 32.500 0.054 0.000 1.142 97 K HN 0.281 nan 8.250 nan 0.000 0.426 98 F N 2.402 122.354 119.950 0.004 0.000 2.350 98 F HA 0.216 4.743 4.527 -0.000 0.000 0.365 98 F C 0.101 175.795 175.800 -0.178 0.000 1.122 98 F CA -0.767 57.170 58.000 -0.104 0.000 1.139 98 F CB 1.072 40.069 39.000 -0.006 0.000 1.220 98 F HN 0.073 nan 8.300 nan 0.000 0.499 99 V N 5.055 124.745 119.914 -0.373 0.000 2.370 99 V HA 0.302 4.422 4.120 -0.000 0.000 0.279 99 V C -0.506 175.287 176.094 -0.500 0.000 1.029 99 V CA -0.774 61.267 62.300 -0.432 0.000 0.870 99 V CB 0.808 32.134 31.823 -0.828 0.000 0.984 99 V HN 0.369 nan 8.190 nan 0.000 0.451 100 F N 2.912 122.799 119.950 -0.106 0.000 2.347 100 F HA 0.451 4.978 4.527 -0.000 0.000 0.366 100 F C 0.746 176.528 175.800 -0.030 0.000 1.107 100 F CA -0.599 57.392 58.000 -0.015 0.000 1.058 100 F CB 1.006 40.046 39.000 0.066 0.000 1.236 100 F HN 0.468 nan 8.300 nan 0.000 0.456 101 E N 4.693 124.956 120.200 0.106 0.000 2.200 101 E HA 0.533 4.883 4.350 -0.000 0.000 0.283 101 E C -0.595 176.074 176.600 0.115 0.000 1.015 101 E CA -0.406 56.051 56.400 0.096 0.000 0.819 101 E CB 2.133 31.899 29.700 0.110 0.000 1.081 101 E HN 0.502 nan 8.360 nan 0.000 0.397 102 I N 1.950 122.574 120.570 0.090 0.000 2.498 102 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 102 I C -0.444 175.706 176.117 0.054 0.000 1.032 102 I CA -0.427 60.914 61.300 0.068 0.000 1.073 102 I CB 2.342 40.378 38.000 0.060 0.000 1.251 102 I HN 0.356 nan 8.210 nan 0.000 0.426 103 T N 4.998 119.578 114.554 0.044 0.000 2.886 103 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 103 T C -0.819 173.897 174.700 0.028 0.000 1.012 103 T CA -0.686 61.437 62.100 0.039 0.000 0.982 103 T CB 1.699 70.592 68.868 0.042 0.000 1.018 103 T HN 0.453 nan 8.240 nan 0.000 0.451 104 Q N 3.429 123.247 119.800 0.030 0.000 2.456 104 Q HA 0.323 4.663 4.340 -0.000 0.000 0.252 104 Q C -2.425 173.596 176.000 0.034 0.000 1.042 104 Q CA -1.928 53.893 55.803 0.030 0.000 0.766 104 Q CB 1.462 30.221 28.738 0.035 0.000 1.196 104 Q HN 0.377 nan 8.270 nan 0.000 0.504 105 P HA 0.221 nan 4.420 nan 0.000 0.278 105 P C -2.523 174.798 177.300 0.036 0.000 1.238 105 P CA -1.623 61.495 63.100 0.030 0.000 0.794 105 P CB 0.062 31.776 31.700 0.023 0.000 0.955 106 P HA -0.028 nan 4.420 nan 0.000 0.260 106 P C -0.241 177.087 177.300 0.046 0.000 1.172 106 P CA 0.113 63.239 63.100 0.044 0.000 0.760 106 P CB 0.020 31.741 31.700 0.035 0.000 0.773 107 L N 5.229 126.495 121.223 0.070 0.000 2.385 107 L HA 0.099 4.439 4.340 -0.000 0.000 0.281 107 L C 0.523 177.430 176.870 0.060 0.000 1.106 107 L CA 0.506 55.388 54.840 0.070 0.000 0.856 107 L CB -0.519 41.633 42.059 0.155 0.000 1.186 107 L HN 0.441 nan 8.230 nan 0.000 0.453 108 L N 2.471 123.714 121.223 0.032 0.000 2.537 108 L HA 0.284 4.624 4.340 -0.000 0.000 0.224 108 L C 0.573 177.457 176.870 0.022 0.000 1.065 108 L CA 0.231 55.088 54.840 0.028 0.000 0.860 108 L CB 0.369 42.439 42.059 0.019 0.000 1.086 108 L HN 0.693 nan 8.230 nan 0.000 0.482 109 S N -0.181 115.524 115.700 0.009 0.000 2.536 109 S HA 0.543 5.013 4.470 -0.000 0.000 0.271 109 S C -1.170 173.416 174.600 -0.023 0.000 1.134 109 S CA -0.636 57.564 58.200 -0.001 0.000 0.897 109 S CB 1.508 64.703 63.200 -0.008 0.000 1.094 109 S HN -0.049 nan 8.310 nan 0.000 0.473 110 I N 4.551 125.111 120.570 -0.016 0.000 2.312 110 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 110 I C 0.961 177.051 176.117 -0.043 0.000 1.008 110 I CA -0.335 60.942 61.300 -0.039 0.000 1.226 110 I CB 0.831 38.837 38.000 0.010 0.000 1.371 110 I HN 0.789 nan 8.210 nan 0.000 0.468 111 S N 4.091 119.750 115.700 -0.070 0.000 2.632 111 S HA 0.213 4.683 4.470 -0.000 0.000 0.267 111 S C 1.211 175.781 174.600 -0.051 0.000 1.276 111 S CA -0.018 58.144 58.200 -0.064 0.000 0.998 111 S CB 1.324 64.469 63.200 -0.092 0.000 0.953 111 S HN 0.663 nan 8.310 nan 0.000 0.547 112 S N 0.246 115.921 115.700 -0.042 0.000 2.481 112 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 112 S C 0.132 174.712 174.600 -0.033 0.000 0.996 112 S CA 0.169 58.352 58.200 -0.029 0.000 0.942 112 S CB -0.635 62.551 63.200 -0.022 0.000 0.768 112 S HN 0.754 nan 8.310 nan 0.000 0.520 113 D N 2.247 122.615 120.400 -0.052 0.000 2.358 113 D HA 0.299 4.939 4.640 -0.000 0.000 0.244 113 D C -0.163 176.116 176.300 -0.036 0.000 1.163 113 D CA 0.052 54.022 54.000 -0.050 0.000 0.945 113 D CB 1.089 41.836 40.800 -0.088 0.000 1.152 113 D HN 0.183 nan 8.370 nan 0.000 0.451 114 S N 1.458 117.150 115.700 -0.013 0.000 2.437 114 S HA 0.007 4.477 4.470 -0.000 0.000 0.304 114 S C 1.154 175.765 174.600 0.017 0.000 1.167 114 S CA -0.695 57.507 58.200 0.003 0.000 1.106 114 S CB -0.200 63.010 63.200 0.018 0.000 1.099 114 S HN 0.385 nan 8.310 nan 0.000 0.524 115 L N 6.489 127.708 121.223 -0.007 0.000 2.046 115 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 115 L C 1.915 178.822 176.870 0.062 0.000 1.077 115 L CA 1.691 56.542 54.840 0.018 0.000 0.747 115 L CB -1.061 40.955 42.059 -0.071 0.000 0.896 115 L HN 0.751 nan 8.230 nan 0.000 0.432 116 L N -0.801 120.439 121.223 0.029 0.000 2.021 116 L HA -0.299 4.040 4.340 -0.000 0.000 0.215 116 L C 2.864 179.769 176.870 0.058 0.000 1.074 116 L CA 2.210 57.073 54.840 0.037 0.000 0.760 116 L CB -0.877 41.203 42.059 0.036 0.000 0.889 116 L HN 0.506 nan 8.230 nan 0.000 0.433 117 S N -1.912 113.828 115.700 0.066 0.000 2.368 117 S HA -0.299 4.171 4.470 -0.000 0.000 0.225 117 S C 2.164 176.830 174.600 0.109 0.000 1.030 117 S CA 1.464 59.710 58.200 0.076 0.000 0.999 117 S CB -0.417 62.821 63.200 0.063 0.000 0.844 117 S HN 0.681 nan 8.310 nan 0.000 0.459 118 H N 1.077 120.148 119.070 0.002 0.000 2.290 118 H HA -0.024 4.532 4.556 -0.000 0.000 0.298 118 H C 2.023 177.348 175.328 -0.005 0.000 1.087 118 H CA 2.237 58.283 56.048 -0.004 0.000 1.291 118 H CB -0.847 28.902 29.762 -0.021 0.000 1.369 118 H HN 0.249 nan 8.280 nan 0.000 0.492 119 V N 0.827 120.712 119.914 -0.049 0.000 2.332 119 V HA -0.234 3.885 4.120 -0.000 0.000 0.248 119 V C 2.245 178.258 176.094 -0.135 0.000 1.055 119 V CA 2.292 64.498 62.300 -0.157 0.000 1.038 119 V CB -0.461 31.308 31.823 -0.090 0.000 0.651 119 V HN 0.523 nan 8.190 nan 0.000 0.450 120 E N -0.349 119.847 120.200 -0.006 0.000 2.150 120 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 120 E C 2.331 178.970 176.600 0.065 0.000 0.985 120 E CA 1.028 57.490 56.400 0.103 0.000 0.814 120 E CB -0.137 29.713 29.700 0.251 0.000 0.752 120 E HN 0.700 nan 8.360 nan 0.000 0.466 121 Q N 0.387 120.202 119.800 0.024 0.000 2.170 121 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 121 Q C 2.316 178.296 176.000 -0.032 0.000 0.976 121 Q CA 0.888 56.704 55.803 0.021 0.000 0.858 121 Q CB -0.102 28.654 28.738 0.031 0.000 0.907 121 Q HN 0.345 nan 8.270 nan 0.000 0.433 122 L N 0.322 121.471 121.223 -0.123 0.000 2.109 122 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 122 L C 2.255 179.127 176.870 0.003 0.000 1.086 122 L CA 0.750 55.533 54.840 -0.095 0.000 0.760 122 L CB -0.257 41.684 42.059 -0.196 0.000 0.910 122 L HN 0.223 nan 8.230 nan 0.000 0.437 123 L N -0.597 120.518 121.223 -0.180 0.000 2.217 123 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 123 L C 2.839 179.632 176.870 -0.129 0.000 1.107 123 L CA 0.725 55.338 54.840 -0.378 0.000 0.783 123 L CB -0.656 40.874 42.059 -0.881 0.000 0.919 123 L HN 0.211 nan 8.230 nan 0.000 0.442 124 A N 0.408 123.186 122.820 -0.070 0.000 1.978 124 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 124 A C 2.534 180.191 177.584 0.122 0.000 1.170 124 A CA 1.828 53.912 52.037 0.078 0.000 0.636 124 A CB -0.567 18.511 19.000 0.131 0.000 0.810 124 A HN 0.410 nan 8.150 nan 0.000 0.448 125 A N -1.279 121.609 122.820 0.114 0.000 1.930 125 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 125 A C 1.901 179.538 177.584 0.088 0.000 1.175 125 A CA 1.381 53.457 52.037 0.066 0.000 0.627 125 A CB -0.671 18.320 19.000 -0.015 0.000 0.815 125 A HN 0.449 nan 8.150 nan 0.000 0.443 126 F N 0.297 120.275 119.950 0.047 0.000 2.134 126 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 126 F C 2.194 178.097 175.800 0.171 0.000 1.097 126 F CA 0.973 59.059 58.000 0.144 0.000 1.264 126 F CB -0.345 38.833 39.000 0.296 0.000 1.001 126 F HN 0.105 nan 8.300 nan 0.000 0.479 127 I N 0.103 120.898 120.570 0.375 0.000 2.163 127 I HA -0.297 3.872 4.170 -0.000 0.000 0.243 127 I C 2.475 178.684 176.117 0.154 0.000 1.085 127 I CA 1.522 62.960 61.300 0.229 0.000 1.347 127 I CB -1.569 36.555 38.000 0.206 0.000 1.044 127 I HN 0.179 nan 8.210 nan 0.000 0.408 128 L N 0.144 121.443 121.223 0.127 0.000 2.043 128 L HA -0.242 4.097 4.340 -0.000 0.000 0.212 128 L C 2.670 179.580 176.870 0.066 0.000 1.075 128 L CA 1.384 56.273 54.840 0.082 0.000 0.752 128 L CB -0.676 41.418 42.059 0.058 0.000 0.891 128 L HN 0.202 nan 8.230 nan 0.000 0.432 129 K N 0.263 120.699 120.400 0.060 0.000 2.057 129 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 129 K C 2.041 178.689 176.600 0.080 0.000 1.050 129 K CA 1.350 57.660 56.287 0.039 0.000 0.935 129 K CB -0.395 32.095 32.500 -0.017 0.000 0.715 129 K HN 0.318 nan 8.250 nan 0.000 0.439 130 I N 1.000 121.644 120.570 0.125 0.000 2.226 130 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 130 I C 2.126 178.302 176.117 0.098 0.000 1.100 130 I CA 1.024 62.406 61.300 0.137 0.000 1.374 130 I CB -0.288 37.789 38.000 0.128 0.000 1.057 130 I HN 0.006 nan 8.210 nan 0.000 0.413 131 S N 0.258 116.011 115.700 0.087 0.000 2.419 131 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 131 S C 1.509 176.150 174.600 0.070 0.000 1.019 131 S CA 1.555 59.802 58.200 0.079 0.000 0.982 131 S CB -0.161 63.083 63.200 0.072 0.000 0.789 131 S HN 0.485 nan 8.310 nan 0.000 0.490 132 V N -0.724 119.226 119.914 0.061 0.000 3.006 132 V HA 0.253 4.373 4.120 -0.000 0.000 0.357 132 V C 1.218 177.338 176.094 0.043 0.000 1.377 132 V CA -0.168 62.159 62.300 0.045 0.000 1.198 132 V CB -0.948 30.894 31.823 0.032 0.000 1.216 132 V HN 0.631 nan 8.190 nan 0.000 0.520 133 C N -0.798 118.542 119.300 0.066 0.000 2.562 133 C HA 0.083 4.543 4.460 -0.000 0.000 0.266 133 C C 1.963 176.981 174.990 0.046 0.000 1.382 133 C CA 0.483 59.542 59.018 0.070 0.000 1.742 133 C CB -1.287 26.540 27.740 0.145 0.000 1.812 133 C HN 0.737 nan 8.230 nan 0.000 0.559 134 D N 2.130 122.551 120.400 0.036 0.000 2.348 134 D HA -0.042 4.597 4.640 -0.000 0.000 0.216 134 D C 1.994 178.278 176.300 -0.027 0.000 0.970 134 D CA 1.193 55.197 54.000 0.006 0.000 0.889 134 D CB -0.172 40.632 40.800 0.007 0.000 0.912 134 D HN 0.639 nan 8.370 nan 0.000 0.524 135 A N 1.169 123.981 122.820 -0.014 0.000 2.067 135 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 135 A C 2.234 179.793 177.584 -0.041 0.000 1.158 135 A CA 1.313 53.334 52.037 -0.027 0.000 0.661 135 A CB -0.253 18.739 19.000 -0.013 0.000 0.801 135 A HN 0.314 nan 8.150 nan 0.000 0.452 136 V N -4.011 115.880 119.914 -0.039 0.000 3.346 136 V HA 0.494 4.614 4.120 -0.000 0.000 0.309 136 V C 0.014 176.073 176.094 -0.059 0.000 1.457 136 V CA -0.341 61.931 62.300 -0.047 0.000 1.069 136 V CB -0.673 31.127 31.823 -0.039 0.000 0.944 136 V HN 0.206 nan 8.190 nan 0.000 0.449 137 L N 0.621 121.805 121.223 -0.065 0.000 2.342 137 L HA 0.693 5.033 4.340 -0.000 0.000 0.271 137 L C -0.576 176.222 176.870 -0.120 0.000 1.008 137 L CA -0.706 54.091 54.840 -0.072 0.000 0.818 137 L CB 1.751 43.790 42.059 -0.034 0.000 1.296 137 L HN -0.020 nan 8.230 nan 0.000 0.427 138 D N 0.344 120.676 120.400 -0.114 0.000 2.362 138 D HA 0.119 4.759 4.640 -0.000 0.000 0.242 138 D C 0.143 176.359 176.300 -0.140 0.000 1.132 138 D CA -0.052 53.853 54.000 -0.158 0.000 0.907 138 D CB 0.470 41.218 40.800 -0.086 0.000 1.195 138 D HN 0.244 nan 8.370 nan 0.000 0.429 139 H N 1.406 120.461 119.070 -0.026 0.000 2.998 139 H HA -0.007 4.549 4.556 -0.000 0.000 0.353 139 H C 0.461 175.769 175.328 -0.033 0.000 1.099 139 H CA 0.353 56.382 56.048 -0.032 0.000 1.393 139 H CB 0.397 30.137 29.762 -0.037 0.000 1.343 139 H HN 0.257 nan 8.280 nan 0.000 0.609 140 N N 3.046 121.810 118.700 0.107 0.000 2.513 140 N HA 0.142 4.882 4.740 -0.000 0.000 0.274 140 N C -2.109 173.411 175.510 0.016 0.000 1.189 140 N CA -1.241 51.833 53.050 0.041 0.000 0.975 140 N CB 0.299 38.802 38.487 0.026 0.000 1.157 140 N HN 0.375 nan 8.380 nan 0.000 0.465 141 P HA 0.191 nan 4.420 nan 0.000 0.270 141 P C -2.518 174.755 177.300 -0.046 0.000 1.223 141 P CA -0.760 62.320 63.100 -0.034 0.000 0.785 141 P CB -0.612 31.060 31.700 -0.047 0.000 0.923 142 P HA 0.129 nan 4.420 nan 0.000 0.269 142 P C 0.923 178.180 177.300 -0.071 0.000 1.209 142 P CA 0.808 63.870 63.100 -0.064 0.000 0.776 142 P CB -0.009 31.655 31.700 -0.060 0.000 0.876 143 G N 0.236 108.986 108.800 -0.083 0.000 2.141 143 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 143 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 143 G C 0.265 175.101 174.900 -0.107 0.000 0.982 143 G CA -0.240 44.803 45.100 -0.095 0.000 0.662 143 G HN 0.690 nan 8.290 nan 0.000 0.527 144 C N 1.199 120.441 119.300 -0.096 0.000 2.700 144 C HA 0.720 5.179 4.460 -0.000 0.000 0.397 144 C C 1.386 176.317 174.990 -0.098 0.000 1.301 144 C CA 0.828 59.800 59.018 -0.077 0.000 2.219 144 C CB 0.570 28.285 27.740 -0.042 0.000 2.699 144 C HN 0.952 nan 8.230 nan 0.000 0.669 145 T N -0.458 114.074 114.554 -0.037 0.000 2.693 145 T HA 0.866 5.216 4.350 -0.000 0.000 0.278 145 T C -0.804 173.995 174.700 0.164 0.000 0.994 145 T CA -0.543 61.558 62.100 0.002 0.000 1.033 145 T CB 1.540 70.393 68.868 -0.025 0.000 1.342 145 T HN 0.845 nan 8.240 nan 0.000 0.538 146 F N -1.509 118.439 119.950 -0.004 0.000 2.664 146 F HA 0.894 5.420 4.527 -0.000 0.000 0.317 146 F C -0.682 175.169 175.800 0.086 0.000 1.108 146 F CA -0.838 57.198 58.000 0.061 0.000 0.957 146 F CB 1.662 40.717 39.000 0.090 0.000 1.365 146 F HN 0.917 nan 8.300 nan 0.000 0.475 147 T N 0.373 114.941 114.554 0.023 0.000 2.787 147 T HA 0.717 5.067 4.350 -0.000 0.000 0.297 147 T C -2.155 172.681 174.700 0.225 0.000 1.221 147 T CA -0.518 61.537 62.100 -0.075 0.000 1.006 147 T CB 1.705 70.547 68.868 -0.044 0.000 1.328 147 T HN 0.716 nan 8.240 nan 0.000 0.509 148 V N 3.042 123.073 119.914 0.195 0.000 2.487 148 V HA 0.577 4.697 4.120 -0.000 0.000 0.298 148 V C -0.532 175.726 176.094 0.274 0.000 1.028 148 V CA -0.735 61.738 62.300 0.288 0.000 0.860 148 V CB 1.409 33.428 31.823 0.327 0.000 0.991 148 V HN 0.683 nan 8.190 nan 0.000 0.427 149 L N 4.943 126.349 121.223 0.305 0.000 2.329 149 L HA 0.725 5.065 4.340 -0.000 0.000 0.279 149 L C -0.777 176.317 176.870 0.373 0.000 1.014 149 L CA -0.901 54.129 54.840 0.316 0.000 0.814 149 L CB 2.127 44.352 42.059 0.276 0.000 1.257 149 L HN 0.330 nan 8.230 nan 0.000 0.424 150 V N 1.739 121.863 119.914 0.350 0.000 2.444 150 V HA 0.332 4.452 4.120 -0.000 0.000 0.294 150 V C -0.362 175.873 176.094 0.235 0.000 1.022 150 V CA -0.575 61.893 62.300 0.281 0.000 0.850 150 V CB 1.525 33.439 31.823 0.152 0.000 0.992 150 V HN 0.624 nan 8.190 nan 0.000 0.426 151 H N 3.074 122.204 119.070 0.099 0.000 2.552 151 H HA 0.408 4.964 4.556 -0.000 0.000 0.311 151 H C 0.225 175.585 175.328 0.053 0.000 1.071 151 H CA -0.389 55.708 56.048 0.081 0.000 1.307 151 H CB 1.842 31.657 29.762 0.089 0.000 1.416 151 H HN 0.737 nan 8.280 nan 0.000 0.464 152 T N 1.549 116.173 114.554 0.115 0.000 2.927 152 T HA 0.395 4.745 4.350 -0.000 0.000 0.281 152 T C 0.753 175.497 174.700 0.074 0.000 0.998 152 T CA -1.101 61.039 62.100 0.068 0.000 1.019 152 T CB 1.906 70.785 68.868 0.019 0.000 1.061 152 T HN 0.487 nan 8.240 nan 0.000 0.518 162 K N 0.615 120.977 120.400 -0.064 0.000 2.446 162 K HA 0.282 4.601 4.320 -0.000 0.000 0.203 162 K C 1.180 177.718 176.600 -0.104 0.000 1.027 162 K CA -0.081 56.168 56.287 -0.063 0.000 1.166 162 K CB 0.621 33.089 32.500 -0.052 0.000 0.869 162 K HN 0.166 nan 8.250 nan 0.000 0.504 163 I N 1.881 122.353 120.570 -0.163 0.000 3.854 163 I HA -0.085 4.085 4.170 -0.000 0.000 0.312 163 I C 0.728 176.727 176.117 -0.196 0.000 1.273 163 I CA 0.024 61.133 61.300 -0.318 0.000 1.298 163 I CB 0.466 38.091 38.000 -0.626 0.000 1.071 163 I HN 0.230 nan 8.210 nan 0.000 0.428 164 Q N 0.829 120.604 119.800 -0.041 0.000 3.254 164 Q HA 0.113 4.453 4.340 -0.000 0.000 0.315 164 Q C 0.139 176.189 176.000 0.084 0.000 1.405 164 Q CA -0.008 55.851 55.803 0.093 0.000 0.966 164 Q CB 0.360 29.150 28.738 0.086 0.000 1.706 164 Q HN 0.234 nan 8.270 nan 0.000 0.525 165 V N 1.186 121.156 119.914 0.093 0.000 3.621 165 V HA 0.204 4.324 4.120 -0.000 0.000 0.285 165 V C 0.299 176.441 176.094 0.080 0.000 1.346 165 V CA 0.244 62.581 62.300 0.061 0.000 1.104 165 V CB 0.053 31.891 31.823 0.025 0.000 0.913 165 V HN 0.580 nan 8.190 nan 0.000 0.432 166 I N -0.119 120.541 120.570 0.149 0.000 2.439 166 I HA 0.308 4.478 4.170 -0.000 0.000 0.283 166 I C 1.035 177.250 176.117 0.163 0.000 1.023 166 I CA -0.300 61.085 61.300 0.142 0.000 1.100 166 I CB 1.875 39.978 38.000 0.172 0.000 1.238 166 I HN -0.109 nan 8.210 nan 0.000 0.445 167 K N 2.489 122.950 120.400 0.103 0.000 2.211 167 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 167 K C 0.687 177.341 176.600 0.091 0.000 1.047 167 K CA 1.275 57.613 56.287 0.084 0.000 0.935 167 K CB 0.055 32.587 32.500 0.053 0.000 0.728 167 K HN 0.586 nan 8.250 nan 0.000 0.452 168 D N -0.570 119.899 120.400 0.115 0.000 2.347 168 D HA -0.064 4.576 4.640 -0.000 0.000 0.215 168 D C -0.265 176.144 176.300 0.182 0.000 0.976 168 D CA 0.770 54.845 54.000 0.124 0.000 0.884 168 D CB 0.147 41.020 40.800 0.121 0.000 0.915 168 D HN 0.032 nan 8.370 nan 0.000 0.526 169 F N 1.789 121.755 119.950 0.026 0.000 2.622 169 F HA 0.284 4.811 4.527 0.000 0.000 0.338 169 F C -2.401 173.426 175.800 0.045 0.000 1.334 169 F CA -2.355 55.642 58.000 -0.004 0.000 1.179 169 F CB 1.236 40.237 39.000 0.002 0.000 1.471 169 F HN -0.256 nan 8.300 nan 0.000 0.576 170 P HA 0.174 nan 4.420 nan 0.000 0.276 170 P C -1.062 176.153 177.300 -0.141 0.000 1.244 170 P CA -0.040 63.061 63.100 0.002 0.000 0.801 170 P CB 1.086 32.764 31.700 -0.036 0.000 1.006 171 W N 0.965 122.219 121.300 -0.077 0.000 2.719 171 W HA 0.697 5.357 4.660 0.000 0.000 0.352 171 W C -0.011 176.479 176.519 -0.050 0.000 1.085 171 W CA -0.362 56.945 57.345 -0.063 0.000 1.187 171 W CB 1.334 30.793 29.460 -0.002 0.000 1.417 171 W HN 0.177 nan 8.180 nan 0.000 0.557 172 I N 1.594 122.265 120.570 0.168 0.000 2.865 172 I HA 0.396 4.566 4.170 -0.000 0.000 0.302 172 I C -0.899 175.280 176.117 0.103 0.000 1.140 172 I CA -1.174 60.180 61.300 0.089 0.000 1.021 172 I CB 1.495 39.497 38.000 0.003 0.000 1.233 172 I HN 0.186 nan 8.210 nan 0.000 0.427 173 L N 5.837 127.101 121.223 0.067 0.000 2.513 173 L HA 0.259 4.599 4.340 -0.000 0.000 0.272 173 L C 0.635 177.526 176.870 0.036 0.000 1.187 173 L CA -0.170 54.700 54.840 0.051 0.000 0.895 173 L CB 0.542 42.620 42.059 0.030 0.000 1.147 173 L HN 0.672 nan 8.230 nan 0.000 0.483 174 A N 3.342 126.184 122.820 0.036 0.000 2.425 174 A HA 0.301 4.621 4.320 -0.000 0.000 0.249 174 A C -0.048 177.546 177.584 0.017 0.000 1.084 174 A CA -0.600 51.453 52.037 0.026 0.000 0.781 174 A CB 0.158 19.175 19.000 0.029 0.000 1.019 174 A HN 0.803 nan 8.150 nan 0.000 0.490 175 D N 0.530 120.940 120.400 0.016 0.000 2.478 175 D HA 0.123 4.762 4.640 -0.000 0.000 0.263 175 D C 0.723 177.044 176.300 0.034 0.000 1.153 175 D CA -0.523 53.487 54.000 0.017 0.000 1.038 175 D CB 0.437 41.241 40.800 0.007 0.000 1.120 175 D HN 0.499 nan 8.370 nan 0.000 0.564 176 E N -0.575 119.647 120.200 0.036 0.000 2.152 176 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 176 E C 1.651 178.304 176.600 0.088 0.000 0.983 176 E CA 0.925 57.360 56.400 0.058 0.000 0.818 176 E CB 0.136 29.855 29.700 0.032 0.000 0.758 176 E HN 0.484 nan 8.360 nan 0.000 0.467 177 Q N 0.212 120.051 119.800 0.065 0.000 2.167 177 Q HA -0.124 4.215 4.340 -0.000 0.000 0.202 177 Q C 1.638 177.690 176.000 0.087 0.000 0.970 177 Q CA 1.246 57.097 55.803 0.080 0.000 0.855 177 Q CB 0.056 28.823 28.738 0.049 0.000 0.911 177 Q HN 0.268 nan 8.270 nan 0.000 0.438 178 D N 0.055 120.496 120.400 0.067 0.000 2.218 178 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 178 D C 1.885 178.245 176.300 0.100 0.000 0.976 178 D CA 1.490 55.533 54.000 0.072 0.000 0.853 178 D CB 0.253 41.084 40.800 0.053 0.000 0.939 178 D HN 0.306 nan 8.370 nan 0.000 0.481 179 V N -1.688 118.294 119.914 0.113 0.000 3.151 179 V HA 0.134 4.254 4.120 -0.000 0.000 0.241 179 V C 0.911 177.091 176.094 0.144 0.000 1.173 179 V CA -0.124 62.254 62.300 0.130 0.000 1.154 179 V CB -0.637 31.264 31.823 0.130 0.000 0.898 179 V HN -0.028 nan 8.190 nan 0.000 0.473 180 H N 1.612 120.728 119.070 0.077 0.000 3.004 180 H HA 0.508 5.063 4.556 -0.000 0.000 0.316 180 H C -0.376 175.006 175.328 0.091 0.000 1.014 180 H CA 0.501 56.597 56.048 0.080 0.000 1.454 180 H CB 0.468 30.270 29.762 0.065 0.000 1.472 180 H HN 0.496 nan 8.280 nan 0.000 0.571 181 M N 5.421 124.716 119.600 -0.508 0.000 2.151 181 M HA 0.169 4.649 4.480 -0.000 0.000 0.290 181 M C -1.328 174.705 176.300 -0.444 0.000 0.965 181 M CA -1.053 54.028 55.300 -0.364 0.000 0.930 181 M CB 0.772 33.302 32.600 -0.117 0.000 1.560 181 M HN 0.841 nan 8.290 nan 0.000 0.438 182 H N 3.888 122.717 119.070 -0.401 0.000 2.848 182 H HA 0.125 4.681 4.556 -0.000 0.000 0.317 182 H C -0.492 174.798 175.328 -0.064 0.000 1.046 182 H CA 1.694 57.653 56.048 -0.149 0.000 1.470 182 H CB 0.446 30.224 29.762 0.027 0.000 1.483 182 H HN 0.749 nan 8.280 nan 0.000 0.548 183 D N 3.458 123.675 120.400 -0.304 0.000 2.760 183 D HA -0.123 4.516 4.640 -0.000 0.000 0.244 183 D C -2.570 173.636 176.300 -0.157 0.000 1.123 183 D CA 0.236 54.047 54.000 -0.314 0.000 0.719 183 D CB -0.559 39.930 40.800 -0.518 0.000 1.045 183 D HN 0.486 nan 8.370 nan 0.000 0.426 184 P HA 0.162 nan 4.420 nan 0.000 0.275 184 P C -0.338 176.919 177.300 -0.070 0.000 1.228 184 P CA -0.229 62.828 63.100 -0.072 0.000 0.786 184 P CB 0.793 32.464 31.700 -0.048 0.000 0.927 185 R N 2.849 123.309 120.500 -0.066 0.000 2.437 185 R HA 0.539 4.879 4.340 -0.000 0.000 0.310 185 R C -1.092 175.167 176.300 -0.069 0.000 0.955 185 R CA -0.963 55.096 56.100 -0.068 0.000 0.851 185 R CB 0.865 31.126 30.300 -0.065 0.000 1.161 185 R HN 0.491 nan 8.270 nan 0.000 0.446 186 L N 5.983 127.158 121.223 -0.079 0.000 2.295 186 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 186 L C -1.129 175.690 176.870 -0.085 0.000 1.035 186 L CA -0.469 54.318 54.840 -0.088 0.000 0.806 186 L CB 1.231 43.195 42.059 -0.158 0.000 1.214 186 L HN 0.676 nan 8.230 nan 0.000 0.426 187 I N 6.760 127.294 120.570 -0.061 0.000 2.495 187 I HA 0.346 4.516 4.170 -0.000 0.000 0.277 187 I C -2.220 173.882 176.117 -0.025 0.000 1.045 187 I CA -1.790 59.474 61.300 -0.059 0.000 1.135 187 I CB 1.349 39.303 38.000 -0.077 0.000 1.241 187 I HN 0.441 nan 8.210 nan 0.000 0.469 188 P HA 0.129 nan 4.420 nan 0.000 0.265 188 P C 0.259 177.543 177.300 -0.028 0.000 1.193 188 P CA 0.197 63.293 63.100 -0.006 0.000 0.765 188 P CB 0.991 32.663 31.700 -0.048 0.000 0.823 189 L N 1.313 122.516 121.223 -0.034 0.000 2.519 189 L HA 0.333 4.673 4.340 -0.000 0.000 0.194 189 L C 0.736 177.497 176.870 -0.181 0.000 1.072 189 L CA 0.610 55.401 54.840 -0.081 0.000 0.845 189 L CB 0.020 42.048 42.059 -0.053 0.000 1.138 189 L HN 0.306 nan 8.230 nan 0.000 0.487 190 K N -0.886 119.350 120.400 -0.274 0.000 2.587 190 K HA 0.453 4.773 4.320 -0.000 0.000 0.276 190 K C -1.437 174.890 176.600 -0.456 0.000 0.956 190 K CA -0.208 55.757 56.287 -0.536 0.000 0.857 190 K CB 2.151 33.986 32.500 -1.108 0.000 1.431 190 K HN -0.181 nan 8.250 nan 0.000 0.420 191 T N 2.992 117.355 114.554 -0.318 0.000 2.900 191 T HA 0.745 5.095 4.350 -0.000 0.000 0.295 191 T C -1.061 173.655 174.700 0.027 0.000 1.044 191 T CA -0.848 61.232 62.100 -0.035 0.000 0.995 191 T CB 0.931 69.800 68.868 0.002 0.000 1.072 191 T HN 0.629 nan 8.240 nan 0.000 0.473 192 M N 0.129 119.850 119.600 0.201 0.000 2.531 192 M HA 0.797 5.277 4.480 -0.000 0.000 0.286 192 M C -1.301 175.050 176.300 0.085 0.000 1.232 192 M CA -0.729 54.656 55.300 0.142 0.000 0.877 192 M CB 2.368 35.100 32.600 0.221 0.000 1.726 192 M HN 0.357 nan 8.290 nan 0.000 0.463 193 T N 1.466 116.049 114.554 0.049 0.000 2.876 193 T HA 0.840 5.190 4.350 -0.000 0.000 0.289 193 T C -0.742 173.985 174.700 0.045 0.000 1.014 193 T CA -0.569 61.556 62.100 0.042 0.000 0.986 193 T CB 1.769 70.663 68.868 0.043 0.000 1.021 193 T HN 0.952 nan 8.240 nan 0.000 0.458 194 S N 0.838 116.559 115.700 0.035 0.000 2.672 194 S HA 0.448 4.918 4.470 -0.000 0.000 0.271 194 S C -0.251 174.363 174.600 0.023 0.000 1.171 194 S CA -0.783 57.455 58.200 0.063 0.000 0.817 194 S CB 1.193 64.430 63.200 0.062 0.000 1.150 194 S HN 0.388 nan 8.310 nan 0.000 0.478 195 D N 0.691 121.095 120.400 0.008 0.000 2.264 195 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 195 D C 1.521 177.788 176.300 -0.054 0.000 0.966 195 D CA 1.620 55.599 54.000 -0.036 0.000 0.864 195 D CB -0.249 40.505 40.800 -0.077 0.000 0.933 195 D HN 0.666 nan 8.370 nan 0.000 0.499 196 I N -3.034 117.500 120.570 -0.060 0.000 4.227 196 I HA 0.299 4.469 4.170 -0.000 0.000 0.334 196 I C -0.250 175.855 176.117 -0.019 0.000 1.341 196 I CA -0.384 60.885 61.300 -0.053 0.000 1.123 196 I CB 0.845 38.786 38.000 -0.097 0.000 1.097 196 I HN -0.228 nan 8.210 nan 0.000 0.399 197 L N 1.711 122.920 121.223 -0.024 0.000 2.588 197 L HA 0.545 4.885 4.340 -0.000 0.000 0.263 197 L C -1.640 175.220 176.870 -0.018 0.000 0.935 197 L CA -0.311 54.513 54.840 -0.027 0.000 0.891 197 L CB 2.004 44.024 42.059 -0.065 0.000 1.318 197 L HN 0.059 nan 8.230 nan 0.000 0.409 198 K N 5.355 125.757 120.400 0.004 0.000 2.221 198 K HA 0.815 5.135 4.320 -0.000 0.000 0.258 198 K C -1.126 175.497 176.600 0.038 0.000 0.944 198 K CA -0.574 55.728 56.287 0.026 0.000 0.823 198 K CB 2.285 34.809 32.500 0.040 0.000 1.113 198 K HN 0.735 nan 8.250 nan 0.000 0.431 199 M N 2.170 121.816 119.600 0.076 0.000 2.421 199 M HA 0.223 4.703 4.480 -0.000 0.000 0.287 199 M C -2.022 174.443 176.300 0.275 0.000 1.183 199 M CA -0.521 54.849 55.300 0.117 0.000 0.916 199 M CB 2.481 35.064 32.600 -0.028 0.000 1.701 199 M HN 0.685 nan 8.290 nan 0.000 0.470 200 Q N 3.413 123.368 119.800 0.259 0.000 2.353 200 Q HA 0.666 5.006 4.340 -0.000 0.000 0.268 200 Q C -2.219 173.929 176.000 0.247 0.000 1.045 200 Q CA -0.909 55.062 55.803 0.279 0.000 0.811 200 Q CB 2.416 31.284 28.738 0.217 0.000 1.305 200 Q HN 0.776 nan 8.270 nan 0.000 0.447 201 L N 5.088 126.449 121.223 0.230 0.000 2.333 201 L HA 0.601 4.941 4.340 -0.000 0.000 0.280 201 L C -1.876 174.958 176.870 -0.060 0.000 1.004 201 L CA -0.406 54.392 54.840 -0.071 0.000 0.820 201 L CB 1.215 43.300 42.059 0.044 0.000 1.247 201 L HN 0.681 nan 8.230 nan 0.000 0.416 202 Y N 2.662 122.869 120.300 -0.155 0.000 2.615 202 Y HA 0.854 5.404 4.550 -0.000 0.000 0.341 202 Y C -1.334 174.420 175.900 -0.244 0.000 1.089 202 Y CA -1.542 56.459 58.100 -0.164 0.000 1.049 202 Y CB 1.166 39.554 38.460 -0.120 0.000 1.296 202 Y HN 0.241 nan 8.280 nan 0.000 0.470 203 V N 1.600 121.461 119.914 -0.088 0.000 2.483 203 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 203 V C -0.656 175.382 176.094 -0.094 0.000 1.035 203 V CA -0.867 61.229 62.300 -0.339 0.000 0.896 203 V CB 1.514 32.983 31.823 -0.591 0.000 0.986 203 V HN 0.814 nan 8.190 nan 0.000 0.447 204 E N 3.043 123.182 120.200 -0.103 0.000 2.133 204 E HA 0.394 4.744 4.350 -0.000 0.000 0.274 204 E C -0.634 175.907 176.600 -0.098 0.000 0.930 204 E CA -0.325 56.049 56.400 -0.043 0.000 0.770 204 E CB 1.940 31.659 29.700 0.030 0.000 1.104 204 E HN 0.695 nan 8.360 nan 0.000 0.403 205 E N 3.669 123.815 120.200 -0.091 0.000 2.171 205 E HA 0.186 4.536 4.350 -0.000 0.000 0.271 205 E C -0.685 175.882 176.600 -0.054 0.000 0.916 205 E CA -0.857 55.495 56.400 -0.079 0.000 0.774 205 E CB 1.179 30.826 29.700 -0.087 0.000 1.128 205 E HN 0.326 nan 8.360 nan 0.000 0.403 206 R N 3.196 123.673 120.500 -0.037 0.000 2.449 206 R HA 0.110 4.450 4.340 -0.000 0.000 0.296 206 R C 0.632 176.917 176.300 -0.024 0.000 1.047 206 R CA 0.666 56.749 56.100 -0.029 0.000 1.018 206 R CB 0.742 31.038 30.300 -0.007 0.000 0.962 206 R HN 0.707 nan 8.270 nan 0.000 0.428 207 A N 3.773 126.575 122.820 -0.030 0.000 1.933 207 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 207 A C 0.731 178.352 177.584 0.062 0.000 1.175 207 A CA 1.380 53.412 52.037 -0.010 0.000 0.628 207 A CB -0.306 18.671 19.000 -0.039 0.000 0.814 207 A HN 0.841 nan 8.150 nan 0.000 0.444 208 H N -0.672 118.383 119.070 -0.026 0.000 2.725 208 H HA 0.514 5.070 4.556 -0.000 0.000 0.283 208 H C 0.584 175.923 175.328 0.019 0.000 1.110 208 H CA -0.470 55.581 56.048 0.005 0.000 1.289 208 H CB 0.689 30.469 29.762 0.030 0.000 1.400 208 H HN 0.171 nan 8.280 nan 0.000 0.493 209 K N 2.649 122.892 120.400 -0.262 0.000 2.243 209 K HA 0.134 4.454 4.320 -0.000 0.000 0.201 209 K C 1.417 177.818 176.600 -0.333 0.000 1.051 209 K CA 0.669 56.831 56.287 -0.209 0.000 0.970 209 K CB 0.548 32.981 32.500 -0.112 0.000 0.755 209 K HN 0.883 nan 8.250 nan 0.000 0.465 210 G N 0.851 109.273 108.800 -0.630 0.000 2.253 210 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 210 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 210 G C 0.292 175.062 174.900 -0.216 0.000 0.998 210 G CA 0.233 44.977 45.100 -0.593 0.000 0.621 210 G HN 0.263 nan 8.290 nan 0.000 0.524 211 S N 0.000 115.602 115.700 -0.163 0.000 2.498 211 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 211 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 211 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 211 S HN 0.000 nan 8.310 nan 0.000 0.517