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 3c2v_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVYEHLLPVN GAWRQDVTNW LSEDVPSFDF GGYVVGSDLK EANLYCKQDG DATA SEQUENCE MLCGVPFAQE VFNQCELQVE WLFKEGSFLE PSKNDSGKIV VAKITGPAKN DATA SEQUENCE ILLAERTALN ILSRSSGIAT ASHKIISLAR STGYKGTIAG TRKTTPGLRR DATA SEQUENCE LEKYSMLVGG CDTHRYDLSS MVMLKDNHIW ATGSITNAVK NARAVCGFAV DATA SEQUENCE KIEVECLSED EATEAIEAGA DVIMLDNXXX XXXXXXXXXX XXXXXXXXHF DATA SEQUENCE LLECSGGLNL DNLXXYLCDD IDIYSTSSIH QGTPVIDFSL KLA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.128 177.300 -0.287 0.000 1.155 2 P CA 0.000 63.006 63.100 -0.156 0.000 0.800 2 P CB 0.000 31.610 31.700 -0.150 0.000 0.726 3 V N 1.108 120.810 119.914 -0.354 0.000 2.409 3 V HA 0.204 4.325 4.120 0.002 0.000 0.291 3 V C 1.247 177.121 176.094 -0.367 0.000 1.020 3 V CA -0.479 61.528 62.300 -0.488 0.000 0.848 3 V CB 1.042 32.382 31.823 -0.806 0.000 0.990 3 V HN 0.647 nan 8.190 nan 0.000 0.430 4 Y N 2.457 122.662 120.300 -0.158 0.000 2.102 4 Y HA -0.325 4.226 4.550 0.002 0.000 0.280 4 Y C 2.475 178.418 175.900 0.070 0.000 1.178 4 Y CA 2.151 60.197 58.100 -0.089 0.000 1.146 4 Y CB 0.087 38.419 38.460 -0.214 0.000 0.968 4 Y HN 0.810 nan 8.280 nan 0.000 0.504 5 E N -0.217 120.116 120.200 0.222 0.000 2.455 5 E HA -0.244 4.107 4.350 0.002 0.000 0.202 5 E C 0.985 177.640 176.600 0.092 0.000 1.045 5 E CA 1.429 57.902 56.400 0.121 0.000 0.872 5 E CB -0.649 29.040 29.700 -0.018 0.000 0.792 5 E HN 0.677 nan 8.360 nan 0.000 0.542 6 H N -0.000 119.086 119.070 0.027 0.000 2.555 6 H HA 0.099 4.656 4.556 0.001 0.000 0.269 6 H C 1.751 177.069 175.328 -0.017 0.000 0.988 6 H CA 0.193 56.233 56.048 -0.012 0.000 1.178 6 H CB 0.239 29.993 29.762 -0.014 0.000 1.373 6 H HN 0.199 nan 8.280 nan 0.000 0.588 7 L N 0.652 121.959 121.223 0.139 0.000 2.291 7 L HA -0.057 4.284 4.340 0.002 0.000 0.214 7 L C 0.366 177.202 176.870 -0.056 0.000 1.120 7 L CA 0.421 55.305 54.840 0.074 0.000 0.799 7 L CB 0.033 42.185 42.059 0.156 0.000 0.925 7 L HN 0.190 nan 8.230 nan 0.000 0.446 8 L N 2.365 123.475 121.223 -0.189 0.000 2.313 8 L HA 0.222 4.563 4.340 0.002 0.000 0.282 8 L C -1.794 174.974 176.870 -0.169 0.000 1.092 8 L CA -1.900 52.666 54.840 -0.456 0.000 0.831 8 L CB 0.176 41.581 42.059 -1.090 0.000 1.159 8 L HN -0.108 nan 8.230 nan 0.000 0.442 9 P HA -0.076 nan 4.420 nan 0.000 0.265 9 P C 0.939 178.405 177.300 0.276 0.000 1.193 9 P CA -0.009 63.164 63.100 0.121 0.000 0.765 9 P CB 1.543 33.325 31.700 0.136 0.000 0.823 10 V N 2.162 122.170 119.914 0.156 0.000 2.363 10 V HA -0.225 3.897 4.120 0.002 0.000 0.254 10 V C 0.787 176.968 176.094 0.146 0.000 1.074 10 V CA 2.467 64.858 62.300 0.152 0.000 1.069 10 V CB -0.782 31.077 31.823 0.059 0.000 0.659 10 V HN 0.727 nan 8.190 nan 0.000 0.455 11 N N -1.482 117.280 118.700 0.105 0.000 2.242 11 N HA 0.639 5.380 4.740 0.002 0.000 0.292 11 N C -0.520 175.009 175.510 0.031 0.000 1.125 11 N CA 0.403 53.446 53.050 -0.011 0.000 0.783 11 N CB 2.069 40.521 38.487 -0.059 0.000 1.558 11 N HN 0.556 nan 8.380 nan 0.000 0.472 12 G N -0.314 108.432 108.800 -0.089 0.000 2.317 12 G HA2 0.446 4.408 3.960 0.002 0.000 0.293 12 G HA3 0.446 4.408 3.960 0.002 0.000 0.293 12 G C -0.085 174.749 174.900 -0.110 0.000 1.287 12 G CA 0.057 45.157 45.100 0.000 0.000 0.850 12 G HN 0.634 nan 8.290 nan 0.000 0.515 13 A N -0.268 122.549 122.820 -0.004 0.000 2.019 13 A HA 0.063 4.384 4.320 0.002 0.000 0.219 13 A C 2.008 179.555 177.584 -0.062 0.000 1.164 13 A CA 2.293 54.304 52.037 -0.043 0.000 0.644 13 A CB -0.975 18.034 19.000 0.016 0.000 0.805 13 A HN 1.390 nan 8.150 nan 0.000 0.449 14 W N 0.358 121.611 121.300 -0.079 0.000 2.387 14 W HA -0.145 4.515 4.660 0.001 0.000 0.272 14 W C 1.444 177.864 176.519 -0.165 0.000 1.224 14 W CA 1.030 58.324 57.345 -0.084 0.000 1.210 14 W CB -0.697 28.754 29.460 -0.015 0.000 1.125 14 W HN 0.305 nan 8.180 nan 0.000 0.572 15 R N 0.408 120.355 120.500 -0.922 0.000 2.161 15 R HA -0.097 4.245 4.340 0.002 0.000 0.213 15 R C 2.315 178.312 176.300 -0.504 0.000 1.055 15 R CA 1.408 56.974 56.100 -0.891 0.000 0.996 15 R CB -0.403 29.305 30.300 -0.988 0.000 0.901 15 R HN 0.074 nan 8.270 nan 0.000 0.456 16 Q N 1.105 120.671 119.800 -0.391 0.000 2.230 16 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 16 Q C 1.053 176.829 176.000 -0.373 0.000 0.963 16 Q CA 1.520 57.144 55.803 -0.298 0.000 0.866 16 Q CB -0.007 28.605 28.738 -0.209 0.000 0.931 16 Q HN 0.141 nan 8.270 nan 0.000 0.452 17 D N -0.854 119.257 120.400 -0.482 0.000 2.104 17 D HA -0.152 4.489 4.640 0.002 0.000 0.194 17 D C 1.794 177.305 176.300 -1.315 0.000 0.994 17 D CA 1.484 54.973 54.000 -0.852 0.000 0.830 17 D CB -0.195 40.082 40.800 -0.871 0.000 0.959 17 D HN 0.163 nan 8.370 nan 0.000 0.452 18 V N 0.980 120.350 119.914 -0.906 0.000 2.255 18 V HA -0.275 3.846 4.120 0.002 0.000 0.247 18 V C 2.506 178.469 176.094 -0.219 0.000 1.051 18 V CA 2.159 64.192 62.300 -0.445 0.000 1.018 18 V CB -0.897 30.812 31.823 -0.190 0.000 0.641 18 V HN 0.256 nan 8.190 nan 0.000 0.445 19 T N 0.476 114.885 114.554 -0.243 0.000 2.652 19 T HA -0.217 4.135 4.350 0.002 0.000 0.267 19 T C 1.795 176.436 174.700 -0.098 0.000 1.039 19 T CA 1.792 63.811 62.100 -0.135 0.000 1.153 19 T CB -0.504 68.276 68.868 -0.146 0.000 0.863 19 T HN 0.442 nan 8.240 nan 0.000 0.428 20 N N 0.299 118.891 118.700 -0.180 0.000 2.137 20 N HA -0.113 4.628 4.740 0.002 0.000 0.190 20 N C 1.488 177.046 175.510 0.081 0.000 1.017 20 N CA 1.053 54.050 53.050 -0.088 0.000 0.859 20 N CB -0.364 38.038 38.487 -0.142 0.000 1.002 20 N HN 0.542 nan 8.380 nan 0.000 0.428 21 W N 1.237 122.532 121.300 -0.008 0.000 2.425 21 W HA 0.135 4.796 4.660 0.002 0.000 0.277 21 W C 2.053 178.567 176.519 -0.009 0.000 1.231 21 W CA -0.023 57.318 57.345 -0.007 0.000 1.248 21 W CB -1.012 28.447 29.460 -0.002 0.000 1.117 21 W HN 0.086 nan 8.180 nan 0.000 0.568 22 L N -0.166 121.177 121.223 0.199 0.000 2.109 22 L HA -0.149 4.193 4.340 0.002 0.000 0.207 22 L C 2.439 179.352 176.870 0.072 0.000 1.086 22 L CA 1.125 56.033 54.840 0.113 0.000 0.760 22 L CB -0.866 41.236 42.059 0.072 0.000 0.910 22 L HN -0.214 nan 8.230 nan 0.000 0.437 23 S N -0.473 115.260 115.700 0.056 0.000 2.382 23 S HA -0.234 4.237 4.470 0.002 0.000 0.228 23 S C 1.839 176.459 174.600 0.034 0.000 1.027 23 S CA 1.275 59.490 58.200 0.025 0.000 0.991 23 S CB -0.193 63.012 63.200 0.009 0.000 0.823 23 S HN 0.434 nan 8.310 nan 0.000 0.469 24 E N 0.732 120.976 120.200 0.074 0.000 2.209 24 E HA -0.228 4.123 4.350 0.002 0.000 0.196 24 E C 1.233 177.859 176.600 0.042 0.000 0.993 24 E CA 1.200 57.640 56.400 0.068 0.000 0.819 24 E CB -0.014 29.755 29.700 0.116 0.000 0.745 24 E HN 0.337 nan 8.360 nan 0.000 0.477 25 D N -0.990 119.437 120.400 0.046 0.000 2.366 25 D HA 0.006 4.648 4.640 0.002 0.000 0.205 25 D C -0.370 175.937 176.300 0.011 0.000 1.022 25 D CA 0.270 54.289 54.000 0.032 0.000 0.868 25 D CB 0.859 41.685 40.800 0.044 0.000 0.953 25 D HN -0.033 nan 8.370 nan 0.000 0.514 26 V N 2.487 122.399 119.914 -0.002 0.000 2.467 26 V HA 0.223 4.345 4.120 0.002 0.000 0.260 26 V C -1.520 174.533 176.094 -0.068 0.000 0.963 26 V CA -0.854 61.423 62.300 -0.038 0.000 0.856 26 V CB 1.325 33.132 31.823 -0.027 0.000 1.087 26 V HN 0.017 nan 8.190 nan 0.000 0.467 27 P HA -0.103 nan 4.420 nan 0.000 0.217 27 P C 1.071 178.258 177.300 -0.190 0.000 1.150 27 P CA 1.839 64.877 63.100 -0.103 0.000 0.832 27 P CB 0.548 32.199 31.700 -0.082 0.000 0.787 28 S N -2.855 112.671 115.700 -0.291 0.000 2.769 28 S HA 0.288 4.759 4.470 0.002 0.000 0.258 28 S C 0.305 174.380 174.600 -0.876 0.000 1.080 28 S CA -0.503 57.341 58.200 -0.593 0.000 0.943 28 S CB 0.136 62.875 63.200 -0.767 0.000 0.893 28 S HN 0.090 nan 8.310 nan 0.000 0.490 29 F N 1.345 121.111 119.950 -0.306 0.000 2.688 29 F HA 0.482 5.010 4.527 0.001 0.000 0.308 29 F C -1.642 173.795 175.800 -0.606 0.000 1.117 29 F CA -1.138 56.576 58.000 -0.476 0.000 0.976 29 F CB 1.567 40.174 39.000 -0.654 0.000 1.291 29 F HN -0.009 nan 8.300 nan 0.000 0.439 30 D N 1.717 122.008 120.400 -0.182 0.000 2.349 30 D HA 0.358 5.000 4.640 0.002 0.000 0.232 30 D C -0.001 176.206 176.300 -0.155 0.000 1.071 30 D CA -0.289 53.637 54.000 -0.124 0.000 0.832 30 D CB 0.774 41.573 40.800 -0.001 0.000 1.086 30 D HN 0.374 nan 8.370 nan 0.000 0.504 31 F N 2.027 122.061 119.950 0.139 0.000 2.187 31 F HA 0.127 4.655 4.527 0.003 0.000 0.295 31 F C 2.534 178.428 175.800 0.156 0.000 1.091 31 F CA 0.539 58.613 58.000 0.124 0.000 1.308 31 F CB -0.031 39.023 39.000 0.091 0.000 1.030 31 F HN 0.545 nan 8.300 nan 0.000 0.487 32 G N 0.163 109.134 108.800 0.284 0.000 2.442 32 G HA2 -0.183 3.778 3.960 0.002 0.000 0.219 32 G HA3 -0.183 3.778 3.960 0.002 0.000 0.219 32 G C 1.944 176.938 174.900 0.155 0.000 1.141 32 G CA 0.899 46.116 45.100 0.195 0.000 0.763 32 G HN 0.482 nan 8.290 nan 0.000 0.554 33 G N -0.306 108.579 108.800 0.142 0.000 2.408 33 G HA2 -0.201 3.760 3.960 0.002 0.000 0.217 33 G HA3 -0.201 3.760 3.960 0.002 0.000 0.217 33 G C 1.557 176.530 174.900 0.123 0.000 1.150 33 G CA 1.005 46.169 45.100 0.107 0.000 0.776 33 G HN 0.470 nan 8.290 nan 0.000 0.542 34 Y N 1.851 122.184 120.300 0.054 0.000 2.097 34 Y HA -0.238 4.313 4.550 0.002 0.000 0.282 34 Y C 2.886 178.813 175.900 0.046 0.000 1.152 34 Y CA 2.643 60.771 58.100 0.045 0.000 1.136 34 Y CB -0.368 38.134 38.460 0.070 0.000 0.975 34 Y HN 0.115 nan 8.280 nan 0.000 0.498 35 V N -2.088 117.898 119.914 0.120 0.000 2.407 35 V HA -0.195 3.926 4.120 0.002 0.000 0.248 35 V C 2.082 178.144 176.094 -0.052 0.000 1.055 35 V CA 1.787 64.086 62.300 -0.002 0.000 1.049 35 V CB -1.403 30.495 31.823 0.126 0.000 0.662 35 V HN 0.373 nan 8.190 nan 0.000 0.455 36 V N 0.995 120.906 119.914 -0.004 0.000 2.488 36 V HA 0.387 4.509 4.120 0.002 0.000 0.246 36 V C 1.451 177.521 176.094 -0.041 0.000 1.046 36 V CA 1.683 63.977 62.300 -0.011 0.000 1.053 36 V CB -0.555 31.279 31.823 0.019 0.000 0.679 36 V HN 1.376 nan 8.190 nan 0.000 0.458 37 G N -0.106 108.661 108.800 -0.057 0.000 2.757 37 G HA2 -0.209 3.752 3.960 0.002 0.000 0.638 37 G HA3 -0.209 3.752 3.960 0.002 0.000 0.638 37 G C 0.332 175.215 174.900 -0.030 0.000 1.344 37 G CA 0.156 45.218 45.100 -0.065 0.000 0.855 37 G HN 1.204 nan 8.290 nan 0.000 0.537 38 S N -0.551 115.132 115.700 -0.029 0.000 2.577 38 S HA 0.314 4.785 4.470 0.002 0.000 0.219 38 S C 0.289 174.879 174.600 -0.017 0.000 0.962 38 S CA 0.642 58.833 58.200 -0.016 0.000 0.921 38 S CB 0.311 63.504 63.200 -0.012 0.000 0.789 38 S HN 0.661 nan 8.310 nan 0.000 0.497 39 D N 2.372 122.758 120.400 -0.022 0.000 2.472 39 D HA 0.164 4.805 4.640 0.002 0.000 0.237 39 D C 0.178 176.467 176.300 -0.019 0.000 1.141 39 D CA 0.271 54.259 54.000 -0.021 0.000 0.875 39 D CB 0.432 41.218 40.800 -0.022 0.000 1.192 39 D HN 0.300 nan 8.370 nan 0.000 0.450 40 L N 2.852 124.063 121.223 -0.020 0.000 2.453 40 L HA 0.139 4.480 4.340 0.002 0.000 0.272 40 L C 0.974 177.828 176.870 -0.026 0.000 1.182 40 L CA 0.369 55.194 54.840 -0.024 0.000 0.858 40 L CB 0.203 42.247 42.059 -0.024 0.000 1.120 40 L HN 0.171 nan 8.230 nan 0.000 0.474 41 K N 3.213 123.593 120.400 -0.033 0.000 2.495 41 K HA 0.612 4.933 4.320 0.002 0.000 0.268 41 K C -1.254 175.314 176.600 -0.052 0.000 1.008 41 K CA -0.955 55.311 56.287 -0.035 0.000 0.882 41 K CB 2.259 34.742 32.500 -0.028 0.000 1.443 41 K HN 0.431 nan 8.250 nan 0.000 0.447 42 E N 0.023 120.191 120.200 -0.054 0.000 2.277 42 E HA 0.718 5.069 4.350 0.002 0.000 0.266 42 E C -1.248 175.302 176.600 -0.083 0.000 0.901 42 E CA -1.098 55.257 56.400 -0.076 0.000 0.782 42 E CB 2.384 32.045 29.700 -0.065 0.000 1.228 42 E HN 0.642 nan 8.360 nan 0.000 0.424 43 A N 2.274 125.018 122.820 -0.125 0.000 2.594 43 A HA 0.526 4.847 4.320 0.002 0.000 0.295 43 A C -1.441 176.013 177.584 -0.216 0.000 1.071 43 A CA -0.938 51.017 52.037 -0.137 0.000 0.685 43 A CB 1.434 20.359 19.000 -0.125 0.000 1.285 43 A HN 0.549 nan 8.150 nan 0.000 0.405 44 N N 0.691 119.225 118.700 -0.275 0.000 2.362 44 N HA 0.489 5.231 4.740 0.002 0.000 0.298 44 N C -1.445 173.691 175.510 -0.624 0.000 1.048 44 N CA -0.442 52.307 53.050 -0.503 0.000 0.858 44 N CB 2.164 40.223 38.487 -0.714 0.000 1.218 44 N HN 0.548 nan 8.380 nan 0.000 0.488 45 L N 3.540 124.472 121.223 -0.485 0.000 2.265 45 L HA 0.425 4.766 4.340 0.002 0.000 0.289 45 L C -1.389 175.369 176.870 -0.187 0.000 1.033 45 L CA -0.588 54.107 54.840 -0.243 0.000 0.814 45 L CB -0.399 41.581 42.059 -0.131 0.000 1.203 45 L HN 0.386 nan 8.230 nan 0.000 0.423 46 Y N 3.855 124.245 120.300 0.149 0.000 2.361 46 Y HA 0.463 5.015 4.550 0.004 0.000 0.332 46 Y C 0.395 176.339 175.900 0.073 0.000 1.101 46 Y CA -0.423 57.742 58.100 0.107 0.000 1.137 46 Y CB 1.593 40.077 38.460 0.040 0.000 1.207 46 Y HN 0.665 nan 8.280 nan 0.000 0.463 47 C N 3.746 123.089 119.300 0.073 0.000 2.330 47 C HA 0.376 4.837 4.460 0.002 0.000 0.344 47 C C 0.529 175.348 174.990 -0.286 0.000 1.273 47 C CA -0.731 57.999 59.018 -0.480 0.000 1.879 47 C CB -0.394 27.090 27.740 -0.426 0.000 2.376 47 C HN 0.996 nan 8.230 nan 0.000 0.534 48 K N 3.287 123.474 120.400 -0.356 0.000 2.414 48 K HA 0.239 4.560 4.320 0.002 0.000 0.204 48 K C -0.190 176.292 176.600 -0.197 0.000 1.026 48 K CA 0.138 56.306 56.287 -0.200 0.000 1.108 48 K CB 0.385 32.811 32.500 -0.124 0.000 0.855 48 K HN 0.723 nan 8.250 nan 0.000 0.517 49 Q N 0.380 120.022 119.800 -0.263 0.000 2.435 49 Q HA 0.181 4.522 4.340 0.002 0.000 0.282 49 Q C -1.729 174.119 176.000 -0.252 0.000 1.020 49 Q CA -1.001 54.679 55.803 -0.205 0.000 0.820 49 Q CB 1.960 30.599 28.738 -0.165 0.000 1.436 49 Q HN -0.006 nan 8.270 nan 0.000 0.395 50 D N 1.004 121.279 120.400 -0.208 0.000 2.401 50 D HA 0.474 5.115 4.640 0.002 0.000 0.254 50 D C 0.070 176.137 176.300 -0.389 0.000 1.192 50 D CA 1.015 54.839 54.000 -0.294 0.000 0.885 50 D CB 0.976 41.697 40.800 -0.132 0.000 1.147 50 D HN 0.689 nan 8.370 nan 0.000 0.478 51 G N 0.785 109.162 108.800 -0.705 0.000 2.322 51 G HA2 0.292 4.253 3.960 0.002 0.000 0.295 51 G HA3 0.292 4.253 3.960 0.002 0.000 0.295 51 G C -1.387 173.135 174.900 -0.631 0.000 1.369 51 G CA -1.037 43.712 45.100 -0.585 0.000 0.821 51 G HN 0.427 nan 8.290 nan 0.000 0.536 52 M N 1.151 120.595 119.600 -0.260 0.000 2.144 52 M HA 0.623 5.104 4.480 0.002 0.000 0.356 52 M C -0.280 176.014 176.300 -0.010 0.000 1.217 52 M CA -0.883 54.351 55.300 -0.110 0.000 1.087 52 M CB 1.072 33.681 32.600 0.015 0.000 1.609 52 M HN 0.581 nan 8.290 nan 0.000 0.467 53 L N 6.741 127.972 121.223 0.014 0.000 2.530 53 L HA 0.238 4.579 4.340 0.002 0.000 0.273 53 L C -1.242 175.678 176.870 0.083 0.000 1.141 53 L CA 0.620 55.527 54.840 0.113 0.000 0.905 53 L CB 0.312 42.439 42.059 0.115 0.000 1.202 53 L HN 0.869 nan 8.230 nan 0.000 0.473 54 C N 4.096 123.446 119.300 0.085 0.000 2.888 54 C HA 0.801 5.262 4.460 0.002 0.000 0.308 54 C C 0.828 175.865 174.990 0.078 0.000 1.213 54 C CA 0.327 59.393 59.018 0.080 0.000 1.461 54 C CB 1.000 28.781 27.740 0.069 0.000 1.934 54 C HN 1.144 nan 8.230 nan 0.000 0.474 55 G N 3.094 111.999 108.800 0.174 0.000 2.168 55 G HA2 -0.183 3.778 3.960 0.002 0.000 0.197 55 G HA3 -0.183 3.778 3.960 0.002 0.000 0.197 55 G C 0.506 175.486 174.900 0.133 0.000 0.997 55 G CA 0.392 45.617 45.100 0.209 0.000 0.658 55 G HN 0.985 nan 8.290 nan 0.000 0.513 56 V N 2.033 121.917 119.914 -0.050 0.000 2.231 56 V HA -0.215 3.906 4.120 0.002 0.000 0.250 56 V C 1.135 177.095 176.094 -0.224 0.000 1.058 56 V CA 2.896 64.970 62.300 -0.377 0.000 1.022 56 V CB -1.181 30.265 31.823 -0.629 0.000 0.640 56 V HN 0.504 nan 8.190 nan 0.000 0.445 57 P HA -0.154 nan 4.420 nan 0.000 0.218 57 P C 1.631 178.872 177.300 -0.099 0.000 1.149 57 P CA 1.667 64.654 63.100 -0.189 0.000 0.817 57 P CB -0.139 31.330 31.700 -0.384 0.000 0.785 58 F N 1.115 121.053 119.950 -0.020 0.000 2.146 58 F HA -0.033 4.496 4.527 0.004 0.000 0.298 58 F C 2.795 178.632 175.800 0.062 0.000 1.096 58 F CA 1.329 59.395 58.000 0.111 0.000 1.275 58 F CB -1.294 37.750 39.000 0.074 0.000 1.008 58 F HN -0.077 nan 8.300 nan 0.000 0.480 59 A N -0.564 122.353 122.820 0.162 0.000 1.930 59 A HA -0.239 4.083 4.320 0.002 0.000 0.217 59 A C 2.044 179.462 177.584 -0.277 0.000 1.175 59 A CA 1.634 53.602 52.037 -0.115 0.000 0.627 59 A CB -0.760 18.263 19.000 0.038 0.000 0.815 59 A HN 0.360 nan 8.150 nan 0.000 0.443 60 Q N 0.144 120.035 119.800 0.152 0.000 2.084 60 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 60 Q C 1.853 177.960 176.000 0.179 0.000 0.978 60 Q CA 2.242 58.251 55.803 0.344 0.000 0.844 60 Q CB -0.347 28.593 28.738 0.336 0.000 0.898 60 Q HN 0.616 nan 8.270 nan 0.000 0.426 61 E N -0.963 119.305 120.200 0.114 0.000 2.153 61 E HA -0.098 4.254 4.350 0.002 0.000 0.194 61 E C 1.730 178.336 176.600 0.011 0.000 0.988 61 E CA 1.160 57.592 56.400 0.053 0.000 0.811 61 E CB -0.201 29.519 29.700 0.035 0.000 0.746 61 E HN 0.272 nan 8.360 nan 0.000 0.466 62 V N 0.197 120.081 119.914 -0.050 0.000 2.453 62 V HA -0.179 3.942 4.120 0.002 0.000 0.247 62 V C 1.853 177.961 176.094 0.024 0.000 1.048 62 V CA 1.515 63.773 62.300 -0.069 0.000 1.049 62 V CB -0.598 31.111 31.823 -0.191 0.000 0.672 62 V HN 0.226 nan 8.190 nan 0.000 0.457 63 F N 0.915 120.937 119.950 0.119 0.000 2.234 63 F HA -0.048 4.480 4.527 0.001 0.000 0.299 63 F C 2.314 178.150 175.800 0.061 0.000 1.087 63 F CA 0.665 58.714 58.000 0.082 0.000 1.340 63 F CB -1.093 37.964 39.000 0.094 0.000 1.031 63 F HN 0.238 nan 8.300 nan 0.000 0.500 64 N N 0.228 119.067 118.700 0.230 0.000 2.135 64 N HA -0.136 4.605 4.740 0.002 0.000 0.186 64 N C 1.767 177.323 175.510 0.076 0.000 1.027 64 N CA 0.960 54.090 53.050 0.132 0.000 0.849 64 N CB -0.609 37.933 38.487 0.092 0.000 1.002 64 N HN 0.409 nan 8.380 nan 0.000 0.425 65 Q N -0.309 119.520 119.800 0.049 0.000 2.364 65 Q HA 0.029 4.370 4.340 0.002 0.000 0.207 65 Q C 1.020 177.046 176.000 0.044 0.000 0.970 65 Q CA 0.592 56.406 55.803 0.019 0.000 0.888 65 Q CB 0.052 28.781 28.738 -0.014 0.000 0.951 65 Q HN 0.354 nan 8.270 nan 0.000 0.469 66 C N 0.690 120.041 119.300 0.086 0.000 2.693 66 C HA 0.120 4.582 4.460 0.002 0.000 0.286 66 C C -0.028 175.010 174.990 0.081 0.000 1.277 66 C CA -0.433 58.641 59.018 0.093 0.000 1.705 66 C CB -1.127 26.697 27.740 0.141 0.000 1.879 66 C HN 0.508 nan 8.230 nan 0.000 0.607 67 E N 0.608 120.851 120.200 0.071 0.000 2.197 67 E HA -0.201 4.150 4.350 0.002 0.000 0.184 67 E C -0.660 175.965 176.600 0.042 0.000 1.439 67 E CA 0.275 56.706 56.400 0.051 0.000 0.688 67 E CB -0.966 28.753 29.700 0.031 0.000 1.090 67 E HN 0.666 nan 8.360 nan 0.000 0.341 68 L N 0.318 121.573 121.223 0.055 0.000 2.309 68 L HA 0.489 4.830 4.340 0.002 0.000 0.261 68 L C 0.239 177.102 176.870 -0.013 0.000 1.021 68 L CA -1.278 53.563 54.840 0.002 0.000 0.823 68 L CB 1.588 43.628 42.059 -0.031 0.000 1.366 68 L HN -0.001 nan 8.230 nan 0.000 0.423 69 Q N 1.682 121.441 119.800 -0.067 0.000 2.325 69 Q HA 0.568 4.909 4.340 0.002 0.000 0.262 69 Q C -1.144 174.763 176.000 -0.155 0.000 0.968 69 Q CA -0.388 55.375 55.803 -0.068 0.000 0.877 69 Q CB 2.470 31.175 28.738 -0.055 0.000 1.253 69 Q HN 0.336 nan 8.270 nan 0.000 0.448 70 V N 1.823 121.651 119.914 -0.142 0.000 2.735 70 V HA 0.440 4.561 4.120 0.002 0.000 0.310 70 V C -0.360 175.617 176.094 -0.196 0.000 1.061 70 V CA -0.800 61.325 62.300 -0.292 0.000 0.913 70 V CB 2.429 34.009 31.823 -0.405 0.000 1.005 70 V HN 0.663 nan 8.190 nan 0.000 0.428 71 E N 2.681 122.711 120.200 -0.284 0.000 2.216 71 E HA 0.326 4.678 4.350 0.002 0.000 0.260 71 E C -1.780 174.714 176.600 -0.176 0.000 0.880 71 E CA -0.575 55.750 56.400 -0.125 0.000 0.765 71 E CB 1.180 30.830 29.700 -0.084 0.000 1.174 71 E HN 0.657 nan 8.360 nan 0.000 0.417 72 W N 4.715 126.032 121.300 0.028 0.000 2.315 72 W HA 0.238 4.898 4.660 -0.001 0.000 0.316 72 W C 0.998 177.524 176.519 0.011 0.000 1.211 72 W CA -0.392 56.989 57.345 0.060 0.000 1.201 72 W CB 0.725 30.249 29.460 0.106 0.000 1.184 72 W HN 0.567 nan 8.180 nan 0.000 0.544 73 L N 2.529 123.875 121.223 0.204 0.000 2.567 73 L HA 0.250 4.591 4.340 0.002 0.000 0.225 73 L C -0.266 176.385 176.870 -0.364 0.000 1.119 73 L CA 0.338 55.110 54.840 -0.113 0.000 0.871 73 L CB -0.363 41.565 42.059 -0.218 0.000 1.036 73 L HN 0.270 nan 8.230 nan 0.000 0.459 74 F N -0.771 119.320 119.950 0.234 0.000 2.599 74 F HA 0.411 4.940 4.527 0.003 0.000 0.311 74 F C 0.097 175.986 175.800 0.148 0.000 1.076 74 F CA -1.076 57.028 58.000 0.174 0.000 0.937 74 F CB 1.468 40.572 39.000 0.172 0.000 1.282 74 F HN -0.315 nan 8.300 nan 0.000 0.460 75 K N 0.762 121.334 120.400 0.288 0.000 2.118 75 K HA 0.226 4.548 4.320 0.002 0.000 0.264 75 K C -0.311 176.360 176.600 0.119 0.000 1.000 75 K CA -0.793 55.580 56.287 0.143 0.000 0.929 75 K CB 1.217 33.776 32.500 0.099 0.000 1.021 75 K HN 0.649 nan 8.250 nan 0.000 0.463 76 E N 0.028 120.247 120.200 0.033 0.000 2.442 76 E HA -0.027 4.325 4.350 0.002 0.000 0.262 76 E C 0.656 177.309 176.600 0.088 0.000 1.004 76 E CA 1.079 57.501 56.400 0.037 0.000 0.928 76 E CB 0.246 29.958 29.700 0.021 0.000 0.937 76 E HN 0.755 nan 8.360 nan 0.000 0.446 77 G N 2.798 111.648 108.800 0.083 0.000 2.254 77 G HA2 -0.264 3.698 3.960 0.002 0.000 0.225 77 G HA3 -0.264 3.698 3.960 0.002 0.000 0.225 77 G C 0.201 175.157 174.900 0.092 0.000 1.003 77 G CA 0.081 45.237 45.100 0.094 0.000 0.622 77 G HN 0.597 nan 8.290 nan 0.000 0.507 78 S N 0.804 116.564 115.700 0.099 0.000 2.552 78 S HA 0.410 4.882 4.470 0.002 0.000 0.289 78 S C -0.160 174.462 174.600 0.036 0.000 1.304 78 S CA -0.033 58.225 58.200 0.097 0.000 1.063 78 S CB 0.616 63.893 63.200 0.129 0.000 0.848 78 S HN 0.623 nan 8.310 nan 0.000 0.499 79 F N 4.039 123.936 119.950 -0.088 0.000 2.420 79 F HA 0.472 5.000 4.527 0.002 0.000 0.352 79 F C -0.437 175.270 175.800 -0.155 0.000 1.108 79 F CA -0.701 57.219 58.000 -0.134 0.000 1.162 79 F CB 0.276 39.187 39.000 -0.148 0.000 1.118 79 F HN 0.356 nan 8.300 nan 0.000 0.510 80 L N 6.052 126.853 121.223 -0.703 0.000 2.317 80 L HA 0.448 4.790 4.340 0.002 0.000 0.281 80 L C -0.419 176.137 176.870 -0.523 0.000 1.024 80 L CA -0.586 53.938 54.840 -0.526 0.000 0.810 80 L CB 1.769 43.541 42.059 -0.478 0.000 1.240 80 L HN 0.571 nan 8.230 nan 0.000 0.427 81 E N 3.369 123.423 120.200 -0.244 0.000 3.786 81 E HA 0.147 4.498 4.350 0.002 0.000 0.215 81 E C -1.812 174.735 176.600 -0.088 0.000 1.188 81 E CA -1.371 54.953 56.400 -0.127 0.000 1.248 81 E CB 0.915 30.639 29.700 0.040 0.000 1.260 81 E HN 0.433 nan 8.360 nan 0.000 0.426 82 P HA -0.257 nan 4.420 nan 0.000 0.220 82 P C 1.452 178.717 177.300 -0.058 0.000 1.144 82 P CA 1.260 64.309 63.100 -0.085 0.000 0.800 82 P CB 0.279 31.908 31.700 -0.119 0.000 0.772 83 S N 0.617 116.284 115.700 -0.055 0.000 2.356 83 S HA -0.129 4.342 4.470 0.002 0.000 0.223 83 S C 1.359 175.951 174.600 -0.014 0.000 1.032 83 S CA 0.859 59.039 58.200 -0.032 0.000 1.005 83 S CB -1.038 62.149 63.200 -0.021 0.000 0.867 83 S HN 0.183 nan 8.310 nan 0.000 0.449 84 K N 2.323 122.722 120.400 -0.001 0.000 2.502 84 K HA 0.374 4.695 4.320 0.002 0.000 0.244 84 K C -0.739 175.867 176.600 0.010 0.000 1.249 84 K CA -0.065 56.230 56.287 0.013 0.000 1.193 84 K CB -0.468 32.050 32.500 0.029 0.000 1.674 84 K HN 0.442 nan 8.250 nan 0.000 0.302 85 N N 0.110 118.810 118.700 0.000 0.000 2.431 85 N HA 0.033 4.774 4.740 0.002 0.000 0.275 85 N C -0.485 175.020 175.510 -0.008 0.000 1.091 85 N CA -0.404 52.648 53.050 0.003 0.000 0.922 85 N CB 1.457 39.946 38.487 0.003 0.000 1.666 85 N HN 0.013 nan 8.380 nan 0.000 0.484 86 D N 0.023 120.421 120.400 -0.004 0.000 2.126 86 D HA -0.234 4.407 4.640 0.002 0.000 0.190 86 D C 1.604 177.889 176.300 -0.025 0.000 1.001 86 D CA 2.252 56.246 54.000 -0.010 0.000 0.841 86 D CB -0.048 40.749 40.800 -0.004 0.000 0.949 86 D HN 0.570 nan 8.370 nan 0.000 0.446 87 S N -0.948 114.732 115.700 -0.033 0.000 2.428 87 S HA 0.112 4.583 4.470 0.002 0.000 0.230 87 S C 1.977 176.530 174.600 -0.077 0.000 1.014 87 S CA 0.672 58.835 58.200 -0.061 0.000 0.957 87 S CB -0.290 62.862 63.200 -0.080 0.000 0.784 87 S HN 0.509 nan 8.310 nan 0.000 0.499 88 G N 1.673 110.436 108.800 -0.062 0.000 2.136 88 G HA2 -0.251 3.710 3.960 0.002 0.000 0.242 88 G HA3 -0.251 3.710 3.960 0.002 0.000 0.242 88 G C -0.200 174.645 174.900 -0.093 0.000 0.989 88 G CA 0.335 45.394 45.100 -0.069 0.000 0.682 88 G HN 0.977 nan 8.290 nan 0.000 0.522 89 K N -0.956 119.388 120.400 -0.094 0.000 2.527 89 K HA 0.815 5.137 4.320 0.002 0.000 0.260 89 K C -1.108 175.498 176.600 0.010 0.000 0.937 89 K CA -1.324 54.907 56.287 -0.093 0.000 0.826 89 K CB 2.061 34.416 32.500 -0.240 0.000 1.359 89 K HN 0.168 nan 8.250 nan 0.000 0.434 90 I N 1.978 122.606 120.570 0.096 0.000 2.498 90 I HA 0.182 4.354 4.170 0.002 0.000 0.290 90 I C -0.561 175.751 176.117 0.325 0.000 1.032 90 I CA -1.505 59.906 61.300 0.184 0.000 1.073 90 I CB 2.243 40.281 38.000 0.064 0.000 1.251 90 I HN 0.483 nan 8.210 nan 0.000 0.426 91 V N 7.927 128.056 119.914 0.359 0.000 2.439 91 V HA 0.080 4.202 4.120 0.002 0.000 0.271 91 V C 0.842 177.117 176.094 0.302 0.000 1.040 91 V CA 0.313 62.738 62.300 0.207 0.000 1.002 91 V CB 1.346 33.222 31.823 0.089 0.000 1.000 91 V HN 0.636 nan 8.190 nan 0.000 0.477 92 V N 4.205 124.284 119.914 0.276 0.000 3.565 92 V HA 0.755 4.876 4.120 0.002 0.000 0.260 92 V C 0.601 176.868 176.094 0.289 0.000 1.231 92 V CA 0.716 63.304 62.300 0.481 0.000 1.100 92 V CB -0.265 31.865 31.823 0.512 0.000 0.807 92 V HN 1.258 nan 8.190 nan 0.000 0.454 93 A N -0.025 122.779 122.820 -0.027 0.000 2.589 93 A HA 0.767 5.088 4.320 0.002 0.000 0.296 93 A C -1.065 176.310 177.584 -0.348 0.000 1.062 93 A CA -0.838 51.004 52.037 -0.326 0.000 0.686 93 A CB 1.567 20.040 19.000 -0.879 0.000 1.282 93 A HN 0.276 nan 8.150 nan 0.000 0.404 94 K N 1.293 121.483 120.400 -0.350 0.000 2.307 94 K HA 0.710 5.032 4.320 0.002 0.000 0.263 94 K C -1.262 175.129 176.600 -0.349 0.000 0.973 94 K CA -0.052 56.061 56.287 -0.290 0.000 0.846 94 K CB 1.806 34.193 32.500 -0.188 0.000 1.100 94 K HN 0.593 nan 8.250 nan 0.000 0.438 95 I N 1.934 122.297 120.570 -0.345 0.000 2.569 95 I HA 0.371 4.543 4.170 0.002 0.000 0.296 95 I C -0.117 175.859 176.117 -0.234 0.000 1.028 95 I CA -0.731 60.350 61.300 -0.364 0.000 1.082 95 I CB 2.300 39.992 38.000 -0.512 0.000 1.264 95 I HN 0.634 nan 8.210 nan 0.000 0.429 96 T N 1.318 115.756 114.554 -0.193 0.000 2.909 96 T HA 0.935 5.286 4.350 0.002 0.000 0.299 96 T C -0.411 174.230 174.700 -0.098 0.000 1.073 96 T CA -0.661 61.364 62.100 -0.124 0.000 0.999 96 T CB 2.213 71.025 68.868 -0.094 0.000 1.098 96 T HN 1.142 nan 8.240 nan 0.000 0.477 97 G N 1.479 110.237 108.800 -0.069 0.000 2.341 97 G HA2 0.478 4.439 3.960 0.002 0.000 0.293 97 G HA3 0.478 4.439 3.960 0.002 0.000 0.293 97 G C -3.472 171.410 174.900 -0.030 0.000 1.298 97 G CA -0.989 44.085 45.100 -0.044 0.000 0.868 97 G HN 0.716 nan 8.290 nan 0.000 0.540 98 P HA 0.333 nan 4.420 nan 0.000 0.264 98 P C 1.076 178.372 177.300 -0.006 0.000 1.193 98 P CA 0.819 63.913 63.100 -0.009 0.000 0.763 98 P CB 1.115 32.815 31.700 -0.000 0.000 0.810 99 A N 6.229 129.044 122.820 -0.008 0.000 1.863 99 A HA -0.315 4.006 4.320 0.002 0.000 0.218 99 A C 1.988 179.579 177.584 0.012 0.000 1.233 99 A CA 2.741 54.777 52.037 -0.002 0.000 0.655 99 A CB -1.448 17.549 19.000 -0.004 0.000 0.839 99 A HN 0.689 nan 8.150 nan 0.000 0.454 100 K N -0.790 119.621 120.400 0.018 0.000 2.107 100 K HA -0.293 4.028 4.320 0.002 0.000 0.211 100 K C 1.565 178.190 176.600 0.042 0.000 1.049 100 K CA 2.045 58.353 56.287 0.035 0.000 0.927 100 K CB -0.671 31.852 32.500 0.037 0.000 0.714 100 K HN 0.413 nan 8.250 nan 0.000 0.452 101 N N 1.202 119.923 118.700 0.036 0.000 2.120 101 N HA -0.093 4.649 4.740 0.002 0.000 0.188 101 N C 1.905 177.451 175.510 0.060 0.000 1.024 101 N CA 1.615 54.694 53.050 0.048 0.000 0.852 101 N CB -0.295 38.215 38.487 0.038 0.000 1.003 101 N HN 0.287 nan 8.380 nan 0.000 0.424 102 I N 0.565 121.156 120.570 0.036 0.000 2.179 102 I HA -0.226 3.945 4.170 0.002 0.000 0.242 102 I C 1.832 177.986 176.117 0.062 0.000 1.088 102 I CA 0.989 62.307 61.300 0.030 0.000 1.357 102 I CB -0.318 37.673 38.000 -0.014 0.000 1.051 102 I HN 0.097 nan 8.210 nan 0.000 0.409 103 L N 0.021 121.277 121.223 0.054 0.000 2.201 103 L HA -0.170 4.171 4.340 0.002 0.000 0.212 103 L C 2.523 179.439 176.870 0.077 0.000 1.105 103 L CA 0.705 55.584 54.840 0.065 0.000 0.775 103 L CB -0.445 41.649 42.059 0.058 0.000 0.913 103 L HN 0.317 nan 8.230 nan 0.000 0.440 104 L N 0.196 121.466 121.223 0.079 0.000 2.131 104 L HA -0.002 4.339 4.340 0.002 0.000 0.206 104 L C 2.537 179.465 176.870 0.098 0.000 1.087 104 L CA 1.701 56.588 54.840 0.079 0.000 0.767 104 L CB -0.433 41.669 42.059 0.071 0.000 0.917 104 L HN 0.081 nan 8.230 nan 0.000 0.441 105 A N -0.960 121.938 122.820 0.131 0.000 1.970 105 A HA -0.150 4.171 4.320 0.002 0.000 0.216 105 A C 2.174 179.865 177.584 0.177 0.000 1.170 105 A CA 1.118 53.261 52.037 0.176 0.000 0.645 105 A CB -0.588 18.600 19.000 0.313 0.000 0.816 105 A HN 0.575 nan 8.150 nan 0.000 0.447 106 E N -0.137 120.163 120.200 0.166 0.000 2.082 106 E HA -0.363 3.988 4.350 0.002 0.000 0.215 106 E C 2.250 178.918 176.600 0.113 0.000 1.048 106 E CA 2.075 58.564 56.400 0.148 0.000 0.869 106 E CB -0.141 29.624 29.700 0.108 0.000 0.773 106 E HN 0.418 nan 8.360 nan 0.000 0.466 107 R N 0.127 120.677 120.500 0.082 0.000 2.082 107 R HA -0.103 4.238 4.340 0.002 0.000 0.234 107 R C 2.369 178.686 176.300 0.027 0.000 1.136 107 R CA 2.596 58.728 56.100 0.054 0.000 0.935 107 R CB -1.197 29.129 30.300 0.044 0.000 0.842 107 R HN 0.244 nan 8.270 nan 0.000 0.430 108 T N 0.747 115.319 114.554 0.029 0.000 2.635 108 T HA -0.199 4.152 4.350 0.002 0.000 0.267 108 T C 1.802 176.489 174.700 -0.022 0.000 1.040 108 T CA 1.943 64.045 62.100 0.004 0.000 1.156 108 T CB -0.729 68.178 68.868 0.066 0.000 0.863 108 T HN 0.459 nan 8.240 nan 0.000 0.430 109 A N 1.286 124.100 122.820 -0.009 0.000 1.883 109 A HA -0.036 4.285 4.320 0.002 0.000 0.217 109 A C 2.331 179.887 177.584 -0.047 0.000 1.186 109 A CA 1.393 53.384 52.037 -0.076 0.000 0.624 109 A CB -0.896 18.040 19.000 -0.107 0.000 0.822 109 A HN 0.512 nan 8.150 nan 0.000 0.444 110 L N -0.396 120.833 121.223 0.009 0.000 2.201 110 L HA -0.145 4.196 4.340 0.002 0.000 0.212 110 L C 2.025 178.877 176.870 -0.030 0.000 1.105 110 L CA 0.879 55.723 54.840 0.007 0.000 0.775 110 L CB -0.693 41.423 42.059 0.095 0.000 0.913 110 L HN 0.368 nan 8.230 nan 0.000 0.440 111 N N 0.199 118.866 118.700 -0.054 0.000 2.309 111 N HA -0.108 4.633 4.740 0.002 0.000 0.182 111 N C 1.786 177.205 175.510 -0.151 0.000 1.018 111 N CA 1.061 54.054 53.050 -0.096 0.000 0.876 111 N CB 0.052 38.455 38.487 -0.140 0.000 0.972 111 N HN 0.235 nan 8.380 nan 0.000 0.434 112 I N 1.298 121.770 120.570 -0.164 0.000 2.110 112 I HA -0.168 4.003 4.170 0.002 0.000 0.236 112 I C 2.346 178.370 176.117 -0.156 0.000 1.068 112 I CA 0.772 61.964 61.300 -0.181 0.000 1.333 112 I CB -1.300 36.644 38.000 -0.094 0.000 1.054 112 I HN 0.044 nan 8.210 nan 0.000 0.402 113 L N 0.996 122.103 121.223 -0.193 0.000 1.990 113 L HA -0.276 4.065 4.340 0.002 0.000 0.213 113 L C 2.917 179.667 176.870 -0.200 0.000 1.072 113 L CA 2.106 56.739 54.840 -0.345 0.000 0.755 113 L CB -0.934 40.622 42.059 -0.839 0.000 0.889 113 L HN 0.374 nan 8.230 nan 0.000 0.432 114 S N 0.235 115.905 115.700 -0.051 0.000 2.359 114 S HA -0.287 4.184 4.470 0.002 0.000 0.223 114 S C 2.078 176.732 174.600 0.090 0.000 1.039 114 S CA 1.568 59.888 58.200 0.199 0.000 1.042 114 S CB -0.519 62.781 63.200 0.166 0.000 0.915 114 S HN 0.370 nan 8.310 nan 0.000 0.439 115 R N 0.574 121.072 120.500 -0.003 0.000 2.073 115 R HA 0.088 4.429 4.340 0.002 0.000 0.229 115 R C 2.922 179.208 176.300 -0.023 0.000 1.120 115 R CA 1.209 57.292 56.100 -0.027 0.000 0.967 115 R CB -0.724 29.525 30.300 -0.085 0.000 0.862 115 R HN 0.519 nan 8.270 nan 0.000 0.436 116 S N 0.153 115.825 115.700 -0.047 0.000 2.368 116 S HA -0.128 4.343 4.470 0.002 0.000 0.225 116 S C 1.903 176.520 174.600 0.028 0.000 1.030 116 S CA 1.678 59.862 58.200 -0.026 0.000 0.999 116 S CB -0.076 63.103 63.200 -0.035 0.000 0.844 116 S HN 0.262 nan 8.310 nan 0.000 0.459 117 S N 0.480 116.217 115.700 0.062 0.000 2.383 117 S HA 0.033 4.504 4.470 0.002 0.000 0.227 117 S C 2.034 176.680 174.600 0.077 0.000 1.026 117 S CA 0.929 59.191 58.200 0.103 0.000 0.981 117 S CB -0.890 62.453 63.200 0.237 0.000 0.818 117 S HN 0.684 nan 8.310 nan 0.000 0.472 118 G N 1.961 110.804 108.800 0.072 0.000 2.446 118 G HA2 -0.171 3.790 3.960 0.002 0.000 0.217 118 G HA3 -0.171 3.790 3.960 0.002 0.000 0.217 118 G C 1.330 176.257 174.900 0.045 0.000 1.168 118 G CA 0.766 45.896 45.100 0.050 0.000 0.771 118 G HN 0.481 nan 8.290 nan 0.000 0.551 119 I N 1.265 121.859 120.570 0.041 0.000 2.202 119 I HA -0.131 4.040 4.170 0.002 0.000 0.242 119 I C 3.330 179.478 176.117 0.052 0.000 1.091 119 I CA 0.857 62.186 61.300 0.048 0.000 1.368 119 I CB -0.292 37.735 38.000 0.046 0.000 1.058 119 I HN 0.251 nan 8.210 nan 0.000 0.410 120 A N 0.550 123.396 122.820 0.043 0.000 1.873 120 A HA -0.255 4.067 4.320 0.002 0.000 0.218 120 A C 2.392 180.031 177.584 0.092 0.000 1.193 120 A CA 2.731 54.794 52.037 0.043 0.000 0.629 120 A CB -1.238 17.779 19.000 0.029 0.000 0.826 120 A HN 0.381 nan 8.150 nan 0.000 0.447 121 T N 0.168 114.775 114.554 0.088 0.000 2.652 121 T HA -0.067 4.284 4.350 0.002 0.000 0.267 121 T C 2.240 177.027 174.700 0.145 0.000 1.039 121 T CA 1.916 64.090 62.100 0.124 0.000 1.153 121 T CB -0.566 68.347 68.868 0.074 0.000 0.863 121 T HN 0.644 nan 8.240 nan 0.000 0.428 122 A N 1.402 124.276 122.820 0.091 0.000 1.865 122 A HA -0.135 4.186 4.320 0.002 0.000 0.217 122 A C 2.625 180.249 177.584 0.067 0.000 1.191 122 A CA 2.235 54.312 52.037 0.067 0.000 0.623 122 A CB -1.076 17.946 19.000 0.037 0.000 0.826 122 A HN 0.461 nan 8.150 nan 0.000 0.444 123 S N -0.942 114.801 115.700 0.071 0.000 2.359 123 S HA -0.251 4.220 4.470 0.002 0.000 0.223 123 S C 2.003 176.636 174.600 0.055 0.000 1.039 123 S CA 1.382 59.616 58.200 0.056 0.000 1.042 123 S CB -0.739 62.493 63.200 0.054 0.000 0.915 123 S HN 0.778 nan 8.310 nan 0.000 0.439 124 H N 1.935 121.019 119.070 0.024 0.000 2.390 124 H HA -0.057 4.500 4.556 0.002 0.000 0.298 124 H C 1.893 177.227 175.328 0.009 0.000 1.106 124 H CA 1.779 57.842 56.048 0.026 0.000 1.297 124 H CB -0.158 29.641 29.762 0.062 0.000 1.375 124 H HN 0.349 nan 8.280 nan 0.000 0.509 125 K N 0.034 120.501 120.400 0.113 0.000 2.026 125 K HA -0.073 4.248 4.320 0.002 0.000 0.208 125 K C 2.513 179.056 176.600 -0.096 0.000 1.048 125 K CA 1.538 57.846 56.287 0.035 0.000 0.929 125 K CB 0.121 32.672 32.500 0.084 0.000 0.713 125 K HN 0.313 nan 8.250 nan 0.000 0.439 126 I N 0.429 120.953 120.570 -0.077 0.000 2.353 126 I HA -0.207 3.964 4.170 0.002 0.000 0.248 126 I C 2.340 178.377 176.117 -0.133 0.000 1.119 126 I CA 0.570 61.806 61.300 -0.107 0.000 1.417 126 I CB -0.160 37.796 38.000 -0.073 0.000 1.078 126 I HN 0.125 nan 8.210 nan 0.000 0.421 127 I N 1.292 121.784 120.570 -0.130 0.000 2.233 127 I HA -0.250 3.922 4.170 0.002 0.000 0.243 127 I C 2.730 178.750 176.117 -0.161 0.000 1.093 127 I CA 1.811 63.044 61.300 -0.112 0.000 1.380 127 I CB -0.333 37.614 38.000 -0.088 0.000 1.067 127 I HN 0.209 nan 8.210 nan 0.000 0.413 128 S N 0.223 115.750 115.700 -0.287 0.000 2.402 128 S HA -0.171 4.301 4.470 0.002 0.000 0.229 128 S C 2.028 176.516 174.600 -0.188 0.000 1.021 128 S CA 1.193 59.230 58.200 -0.272 0.000 0.974 128 S CB -1.126 61.809 63.200 -0.442 0.000 0.800 128 S HN 0.444 nan 8.310 nan 0.000 0.484 129 L N 2.008 123.111 121.223 -0.200 0.000 2.056 129 L HA 0.208 4.550 4.340 0.002 0.000 0.207 129 L C 2.616 179.329 176.870 -0.262 0.000 1.078 129 L CA 1.687 56.391 54.840 -0.228 0.000 0.749 129 L CB -1.099 40.805 42.059 -0.258 0.000 0.901 129 L HN 0.341 nan 8.230 nan 0.000 0.433 130 A N -0.881 121.810 122.820 -0.215 0.000 1.968 130 A HA -0.105 4.216 4.320 0.002 0.000 0.217 130 A C 2.294 179.858 177.584 -0.033 0.000 1.169 130 A CA 0.935 52.866 52.037 -0.178 0.000 0.638 130 A CB -0.451 18.457 19.000 -0.153 0.000 0.812 130 A HN 0.369 nan 8.150 nan 0.000 0.446 131 R N 0.635 121.118 120.500 -0.027 0.000 2.115 131 R HA -0.096 4.245 4.340 0.002 0.000 0.230 131 R C 2.501 178.793 176.300 -0.013 0.000 1.111 131 R CA 1.598 57.698 56.100 -0.000 0.000 0.976 131 R CB -0.979 29.301 30.300 -0.034 0.000 0.870 131 R HN 0.730 nan 8.270 nan 0.000 0.445 132 S N 0.035 115.707 115.700 -0.046 0.000 2.447 132 S HA -0.115 4.356 4.470 0.002 0.000 0.233 132 S C 1.851 176.456 174.600 0.008 0.000 1.006 132 S CA 1.562 59.746 58.200 -0.026 0.000 0.957 132 S CB -0.464 62.712 63.200 -0.041 0.000 0.773 132 S HN 0.432 nan 8.310 nan 0.000 0.507 133 T N -2.507 112.052 114.554 0.008 0.000 3.148 133 T HA 0.448 4.799 4.350 0.002 0.000 0.253 133 T C 1.478 176.220 174.700 0.070 0.000 1.134 133 T CA 0.675 62.811 62.100 0.060 0.000 1.051 133 T CB -0.475 68.433 68.868 0.066 0.000 0.959 133 T HN 1.280 nan 8.240 nan 0.000 0.525 134 G N 0.483 109.318 108.800 0.059 0.000 2.132 134 G HA2 -0.267 3.694 3.960 0.002 0.000 0.234 134 G HA3 -0.267 3.694 3.960 0.002 0.000 0.234 134 G C -0.224 174.727 174.900 0.085 0.000 0.989 134 G CA -0.006 45.126 45.100 0.054 0.000 0.676 134 G HN 0.750 nan 8.290 nan 0.000 0.522 135 Y N 1.505 121.791 120.300 -0.024 0.000 2.425 135 Y HA 0.505 5.056 4.550 0.002 0.000 0.331 135 Y C 1.385 177.282 175.900 -0.007 0.000 1.157 135 Y CA 0.191 58.283 58.100 -0.014 0.000 1.372 135 Y CB 0.725 39.160 38.460 -0.042 0.000 1.253 135 Y HN 0.111 nan 8.280 nan 0.000 0.536 136 K N 3.878 123.919 120.400 -0.598 0.000 2.360 136 K HA 0.229 4.550 4.320 0.002 0.000 0.196 136 K C 1.040 177.263 176.600 -0.628 0.000 1.049 136 K CA 0.337 56.351 56.287 -0.454 0.000 1.049 136 K CB 0.581 32.927 32.500 -0.257 0.000 0.881 136 K HN 0.837 nan 8.250 nan 0.000 0.542 137 G N 1.527 109.505 108.800 -1.370 0.000 2.486 137 G HA2 0.094 4.055 3.960 0.002 0.000 0.272 137 G HA3 0.094 4.055 3.960 0.002 0.000 0.272 137 G C -0.082 174.725 174.900 -0.156 0.000 1.426 137 G CA -0.151 44.509 45.100 -0.735 0.000 1.058 137 G HN 0.189 nan 8.290 nan 0.000 0.531 138 T N -2.468 112.192 114.554 0.176 0.000 2.885 138 T HA 0.670 5.021 4.350 0.002 0.000 0.285 138 T C -0.412 174.466 174.700 0.297 0.000 1.019 138 T CA -0.724 61.494 62.100 0.197 0.000 1.010 138 T CB 1.524 70.439 68.868 0.079 0.000 1.022 138 T HN 0.296 nan 8.240 nan 0.000 0.466 139 I N 2.367 123.058 120.570 0.202 0.000 2.362 139 I HA 0.639 4.810 4.170 0.002 0.000 0.289 139 I C 0.378 176.571 176.117 0.127 0.000 0.994 139 I CA -0.876 60.524 61.300 0.166 0.000 1.158 139 I CB 1.379 39.438 38.000 0.099 0.000 1.315 139 I HN 0.991 nan 8.210 nan 0.000 0.451 140 A N 4.525 127.434 122.820 0.148 0.000 2.344 140 A HA 0.942 5.264 4.320 0.002 0.000 0.307 140 A C 0.101 177.800 177.584 0.192 0.000 1.151 140 A CA -0.359 51.775 52.037 0.162 0.000 0.842 140 A CB 1.185 20.294 19.000 0.181 0.000 1.350 140 A HN 0.713 nan 8.150 nan 0.000 0.459 141 G N -1.321 107.609 108.800 0.216 0.000 2.782 141 G HA2 0.636 4.597 3.960 0.002 0.000 0.201 141 G HA3 0.636 4.597 3.960 0.002 0.000 0.201 141 G C 0.111 175.134 174.900 0.205 0.000 1.374 141 G CA 0.437 45.697 45.100 0.265 0.000 1.039 141 G HN 1.620 nan 8.290 nan 0.000 0.576 142 T N -4.206 110.480 114.554 0.220 0.000 2.626 142 T HA 0.447 4.798 4.350 0.002 0.000 0.299 142 T C 0.357 175.001 174.700 -0.094 0.000 1.181 142 T CA -0.730 61.372 62.100 0.003 0.000 1.053 142 T CB 1.772 70.691 68.868 0.085 0.000 1.566 142 T HN 0.257 nan 8.240 nan 0.000 0.486 143 R N 0.007 120.450 120.500 -0.094 0.000 2.393 143 R HA 0.237 4.578 4.340 0.002 0.000 0.244 143 R C 0.228 176.499 176.300 -0.048 0.000 0.920 143 R CA -0.118 55.915 56.100 -0.111 0.000 1.076 143 R CB 0.140 30.383 30.300 -0.094 0.000 1.119 143 R HN 0.446 nan 8.270 nan 0.000 0.524 144 K N 1.864 122.295 120.400 0.052 0.000 2.737 144 K HA 0.021 4.342 4.320 0.002 0.000 0.251 144 K C 0.258 176.935 176.600 0.129 0.000 1.280 144 K CA 0.079 56.420 56.287 0.089 0.000 1.219 144 K CB 0.245 32.806 32.500 0.100 0.000 1.587 144 K HN 0.115 nan 8.250 nan 0.000 0.279 145 T N -2.812 111.741 114.554 -0.002 0.000 2.923 145 T HA 0.201 4.553 4.350 0.002 0.000 0.281 145 T C 0.489 175.179 174.700 -0.016 0.000 0.995 145 T CA -0.755 61.322 62.100 -0.038 0.000 0.985 145 T CB 1.327 70.090 68.868 -0.175 0.000 1.114 145 T HN -0.013 nan 8.240 nan 0.000 0.548 146 T N 3.695 118.237 114.554 -0.020 0.000 2.769 146 T HA 0.310 4.661 4.350 0.002 0.000 0.293 146 T C -2.408 172.285 174.700 -0.013 0.000 0.931 146 T CA -0.482 61.608 62.100 -0.016 0.000 1.139 146 T CB 0.088 68.938 68.868 -0.030 0.000 0.881 146 T HN 0.474 nan 8.240 nan 0.000 0.532 147 P HA 0.084 nan 4.420 nan 0.000 0.255 147 P C 1.072 178.394 177.300 0.037 0.000 1.161 147 P CA 1.079 64.187 63.100 0.012 0.000 0.768 147 P CB -0.027 31.680 31.700 0.012 0.000 0.746 148 G N 2.743 111.577 108.800 0.057 0.000 2.225 148 G HA2 -0.295 3.666 3.960 0.002 0.000 0.254 148 G HA3 -0.295 3.666 3.960 0.002 0.000 0.254 148 G C 0.432 175.427 174.900 0.159 0.000 0.988 148 G CA 0.129 45.297 45.100 0.114 0.000 0.625 148 G HN 0.546 nan 8.290 nan 0.000 0.527 149 L N 0.595 121.869 121.223 0.084 0.000 2.808 149 L HA 0.521 4.862 4.340 0.002 0.000 0.246 149 L C 2.208 179.090 176.870 0.020 0.000 1.153 149 L CA 1.032 55.912 54.840 0.068 0.000 0.956 149 L CB -0.125 41.913 42.059 -0.034 0.000 1.270 149 L HN 0.324 nan 8.230 nan 0.000 0.528 150 R N -0.142 120.360 120.500 0.004 0.000 2.119 150 R HA -0.255 4.086 4.340 0.002 0.000 0.246 150 R C 2.304 178.607 176.300 0.005 0.000 1.146 150 R CA 2.186 58.240 56.100 -0.077 0.000 0.962 150 R CB -0.176 30.018 30.300 -0.175 0.000 0.863 150 R HN 0.356 nan 8.270 nan 0.000 0.442 151 R N 0.198 120.800 120.500 0.169 0.000 2.083 151 R HA -0.174 4.168 4.340 0.002 0.000 0.237 151 R C 2.357 178.760 176.300 0.172 0.000 1.137 151 R CA 1.765 58.041 56.100 0.292 0.000 0.951 151 R CB -0.429 30.064 30.300 0.323 0.000 0.851 151 R HN 0.324 nan 8.270 nan 0.000 0.434 152 L N 1.483 122.689 121.223 -0.029 0.000 2.083 152 L HA -0.140 4.201 4.340 0.002 0.000 0.209 152 L C 1.646 178.450 176.870 -0.110 0.000 1.083 152 L CA 1.875 56.507 54.840 -0.346 0.000 0.752 152 L CB -0.323 41.408 42.059 -0.545 0.000 0.899 152 L HN 0.248 nan 8.230 nan 0.000 0.433 153 E N -0.859 119.300 120.200 -0.069 0.000 2.072 153 E HA -0.156 4.196 4.350 0.002 0.000 0.190 153 E C 2.023 178.601 176.600 -0.036 0.000 0.982 153 E CA 0.717 57.082 56.400 -0.059 0.000 0.803 153 E CB -0.090 29.550 29.700 -0.099 0.000 0.755 153 E HN 0.375 nan 8.360 nan 0.000 0.453 154 K N 0.657 121.046 120.400 -0.019 0.000 2.057 154 K HA -0.161 4.161 4.320 0.002 0.000 0.207 154 K C 2.070 178.722 176.600 0.087 0.000 1.049 154 K CA 0.977 57.272 56.287 0.014 0.000 0.931 154 K CB -0.507 32.053 32.500 0.099 0.000 0.714 154 K HN 0.226 nan 8.250 nan 0.000 0.440 155 Y N 2.083 122.398 120.300 0.024 0.000 2.165 155 Y HA -0.244 4.307 4.550 0.002 0.000 0.286 155 Y C 2.319 178.178 175.900 -0.068 0.000 1.155 155 Y CA 1.835 59.943 58.100 0.013 0.000 1.164 155 Y CB -0.158 38.382 38.460 0.133 0.000 0.978 155 Y HN -0.018 nan 8.280 nan 0.000 0.513 156 S N 0.357 116.107 115.700 0.084 0.000 2.399 156 S HA -0.216 4.256 4.470 0.002 0.000 0.231 156 S C 1.954 176.487 174.600 -0.112 0.000 1.022 156 S CA 1.578 59.759 58.200 -0.030 0.000 0.983 156 S CB -0.364 62.853 63.200 0.028 0.000 0.803 156 S HN 0.503 nan 8.310 nan 0.000 0.480 157 M N 0.901 120.458 119.600 -0.072 0.000 2.080 157 M HA -0.125 4.357 4.480 0.002 0.000 0.260 157 M C 2.016 178.234 176.300 -0.137 0.000 1.068 157 M CA 1.516 56.784 55.300 -0.054 0.000 1.109 157 M CB -0.698 31.893 32.600 -0.015 0.000 1.342 157 M HN 0.268 nan 8.290 nan 0.000 0.405 158 L N -0.515 120.564 121.223 -0.240 0.000 2.013 158 L HA -0.234 4.107 4.340 0.002 0.000 0.212 158 L C 2.398 178.887 176.870 -0.635 0.000 1.073 158 L CA 1.183 55.794 54.840 -0.380 0.000 0.753 158 L CB -0.793 40.979 42.059 -0.478 0.000 0.890 158 L HN 0.170 nan 8.230 nan 0.000 0.432 159 V N -0.022 119.391 119.914 -0.836 0.000 2.490 159 V HA -0.182 3.939 4.120 0.002 0.000 0.250 159 V C 2.500 178.451 176.094 -0.238 0.000 1.061 159 V CA 1.766 63.617 62.300 -0.748 0.000 1.064 159 V CB -1.249 30.240 31.823 -0.558 0.000 0.670 159 V HN 0.595 nan 8.190 nan 0.000 0.461 160 G N -0.466 108.248 108.800 -0.145 0.000 2.559 160 G HA2 0.222 4.183 3.960 0.002 0.000 0.216 160 G HA3 0.222 4.183 3.960 0.002 0.000 0.216 160 G C 1.274 176.207 174.900 0.056 0.000 1.126 160 G CA 0.837 45.949 45.100 0.020 0.000 0.778 160 G HN 1.065 nan 8.290 nan 0.000 0.543 161 G N -2.158 106.635 108.800 -0.011 0.000 2.134 161 G HA2 -0.239 3.722 3.960 0.002 0.000 0.209 161 G HA3 -0.239 3.722 3.960 0.002 0.000 0.209 161 G C 0.228 175.136 174.900 0.014 0.000 0.993 161 G CA 0.024 45.142 45.100 0.030 0.000 0.669 161 G HN 0.549 nan 8.290 nan 0.000 0.519 162 C N 0.086 119.386 119.300 -0.000 0.000 2.423 162 C HA 0.752 5.214 4.460 0.002 0.000 0.378 162 C C 0.523 175.528 174.990 0.025 0.000 1.244 162 C CA -0.750 58.281 59.018 0.022 0.000 1.978 162 C CB 1.681 29.443 27.740 0.036 0.000 2.252 162 C HN 0.551 nan 8.230 nan 0.000 0.526 163 D N 0.162 120.591 120.400 0.048 0.000 2.283 163 D HA 0.188 4.829 4.640 0.002 0.000 0.248 163 D C 0.921 177.263 176.300 0.069 0.000 1.072 163 D CA 0.157 54.185 54.000 0.048 0.000 0.929 163 D CB 1.623 42.448 40.800 0.042 0.000 1.182 163 D HN 0.746 nan 8.370 nan 0.000 0.433 164 T N -0.104 114.494 114.554 0.073 0.000 3.057 164 T HA 0.071 4.423 4.350 0.002 0.000 0.254 164 T C 0.897 175.700 174.700 0.171 0.000 1.094 164 T CA 0.702 62.856 62.100 0.090 0.000 1.088 164 T CB -0.212 68.714 68.868 0.096 0.000 0.934 164 T HN 0.796 nan 8.240 nan 0.000 0.497 165 H N 1.375 120.470 119.070 0.040 0.000 1.532 165 H HA -0.205 4.352 4.556 0.002 0.000 0.094 165 H C 0.169 175.526 175.328 0.048 0.000 1.033 165 H CA 0.089 56.160 56.048 0.039 0.000 1.882 165 H CB -0.118 29.666 29.762 0.036 0.000 2.241 165 H HN 0.735 nan 8.280 nan 0.000 0.952 166 R N 0.575 121.361 120.500 0.477 0.000 2.817 166 R HA -0.036 4.305 4.340 0.002 0.000 0.264 166 R C 0.443 176.867 176.300 0.207 0.000 1.009 166 R CA 0.655 56.922 56.100 0.278 0.000 1.133 166 R CB 0.048 30.502 30.300 0.256 0.000 1.013 166 R HN 0.542 nan 8.270 nan 0.000 0.453 167 Y N 0.229 120.568 120.300 0.064 0.000 2.230 167 Y HA -0.006 4.545 4.550 0.002 0.000 0.294 167 Y C -0.011 175.902 175.900 0.022 0.000 1.120 167 Y CA 1.726 59.847 58.100 0.035 0.000 1.129 167 Y CB 0.472 38.951 38.460 0.032 0.000 1.040 167 Y HN 0.969 nan 8.280 nan 0.000 0.519 168 D N -2.403 118.106 120.400 0.181 0.000 2.752 168 D HA 0.146 4.788 4.640 0.002 0.000 0.313 168 D C 0.194 176.547 176.300 0.089 0.000 1.225 168 D CA -0.550 53.507 54.000 0.094 0.000 0.976 168 D CB 0.054 40.966 40.800 0.187 0.000 1.443 168 D HN 0.038 nan 8.370 nan 0.000 0.515 169 L N -0.270 120.996 121.223 0.071 0.000 2.450 169 L HA -0.031 4.311 4.340 0.002 0.000 0.224 169 L C 1.307 178.220 176.870 0.071 0.000 1.149 169 L CA 0.924 55.807 54.840 0.073 0.000 0.816 169 L CB -0.317 41.786 42.059 0.074 0.000 0.932 169 L HN 0.337 nan 8.230 nan 0.000 0.449 170 S N -1.455 114.291 115.700 0.077 0.000 2.575 170 S HA 0.098 4.569 4.470 0.002 0.000 0.215 170 S C 0.926 175.555 174.600 0.049 0.000 0.966 170 S CA -0.190 58.045 58.200 0.059 0.000 0.911 170 S CB 0.316 63.550 63.200 0.056 0.000 0.780 170 S HN 0.286 nan 8.310 nan 0.000 0.514 171 S N 0.917 116.658 115.700 0.067 0.000 2.667 171 S HA 0.421 4.892 4.470 0.002 0.000 0.292 171 S C 0.119 174.746 174.600 0.044 0.000 1.108 171 S CA -0.797 57.437 58.200 0.058 0.000 0.992 171 S CB 0.059 63.321 63.200 0.102 0.000 1.269 171 S HN 0.404 nan 8.310 nan 0.000 0.528 172 M N 2.421 122.047 119.600 0.044 0.000 2.187 172 M HA -0.087 4.394 4.480 0.002 0.000 0.448 172 M C -0.942 175.374 176.300 0.026 0.000 1.308 172 M CA 0.114 55.431 55.300 0.030 0.000 0.727 172 M CB -0.155 32.475 32.600 0.051 0.000 1.947 172 M HN 0.339 nan 8.290 nan 0.000 0.535 173 V N 7.633 127.541 119.914 -0.009 0.000 2.811 173 V HA 0.154 4.275 4.120 0.002 0.000 0.302 173 V C 0.363 176.423 176.094 -0.057 0.000 1.063 173 V CA 0.308 62.585 62.300 -0.038 0.000 1.088 173 V CB 1.171 32.947 31.823 -0.078 0.000 0.982 173 V HN 0.868 nan 8.190 nan 0.000 0.485 174 M N 4.986 124.533 119.600 -0.087 0.000 2.165 174 M HA 0.446 4.927 4.480 0.002 0.000 0.283 174 M C -1.155 174.954 176.300 -0.317 0.000 0.978 174 M CA -0.277 54.957 55.300 -0.110 0.000 0.948 174 M CB 1.833 34.436 32.600 0.004 0.000 1.599 174 M HN 0.431 nan 8.290 nan 0.000 0.450 175 L N 4.459 125.414 121.223 -0.448 0.000 2.358 175 L HA 0.366 4.708 4.340 0.002 0.000 0.274 175 L C 0.185 176.878 176.870 -0.295 0.000 1.136 175 L CA -0.302 54.028 54.840 -0.850 0.000 0.970 175 L CB -0.256 41.404 42.059 -0.665 0.000 1.314 175 L HN 0.617 nan 8.230 nan 0.000 0.427 176 K N 0.951 121.407 120.400 0.095 0.000 2.140 176 K HA 0.134 4.456 4.320 0.002 0.000 0.237 176 K C -0.102 176.733 176.600 0.391 0.000 1.045 176 K CA -0.863 55.620 56.287 0.327 0.000 0.896 176 K CB 0.553 33.290 32.500 0.396 0.000 1.122 176 K HN 0.450 nan 8.250 nan 0.000 0.503 177 D N 1.572 122.079 120.400 0.179 0.000 2.531 177 D HA -0.100 4.541 4.640 0.002 0.000 0.239 177 D C -0.035 176.238 176.300 -0.044 0.000 1.144 177 D CA 0.104 54.103 54.000 -0.002 0.000 0.869 177 D CB 0.103 40.905 40.800 0.003 0.000 1.160 177 D HN 0.599 nan 8.370 nan 0.000 0.484 178 N N 0.747 119.220 118.700 -0.379 0.000 2.261 178 N HA -0.056 4.686 4.740 0.002 0.000 0.241 178 N C -0.146 175.411 175.510 0.077 0.000 1.374 178 N CA -0.324 52.785 53.050 0.097 0.000 0.802 178 N CB -0.680 37.891 38.487 0.140 0.000 1.339 178 N HN 0.411 nan 8.380 nan 0.000 0.498 179 H N 1.094 120.218 119.070 0.089 0.000 2.403 179 H HA 0.231 4.788 4.556 0.002 0.000 0.298 179 H C 2.057 177.407 175.328 0.036 0.000 1.059 179 H CA 1.121 57.200 56.048 0.053 0.000 1.363 179 H CB -0.190 29.587 29.762 0.023 0.000 1.410 179 H HN 0.385 nan 8.280 nan 0.000 0.528 180 I N -2.949 117.803 120.570 0.305 0.000 3.241 180 I HA -0.110 4.061 4.170 0.002 0.000 0.280 180 I C 0.415 176.514 176.117 -0.030 0.000 1.320 180 I CA 0.941 62.276 61.300 0.058 0.000 1.413 180 I CB -0.124 37.815 38.000 -0.102 0.000 1.060 180 I HN 0.152 nan 8.210 nan 0.000 0.500 181 W N 2.103 123.440 121.300 0.060 0.000 2.937 181 W HA 0.560 5.221 4.660 0.002 0.000 0.435 181 W C 0.927 177.455 176.519 0.015 0.000 0.912 181 W CA -0.073 57.287 57.345 0.025 0.000 2.209 181 W CB 0.727 30.191 29.460 0.006 0.000 1.144 181 W HN 0.300 nan 8.180 nan 0.000 0.762 182 A N -0.691 122.266 122.820 0.227 0.000 2.295 182 A HA 0.335 4.656 4.320 0.002 0.000 0.193 182 A C 0.358 178.009 177.584 0.113 0.000 1.512 182 A CA 0.649 52.778 52.037 0.153 0.000 1.103 182 A CB 0.497 19.548 19.000 0.084 0.000 1.331 182 A HN -0.090 nan 8.150 nan 0.000 0.501 183 T N -1.594 113.022 114.554 0.103 0.000 2.982 183 T HA 0.589 4.941 4.350 0.002 0.000 0.321 183 T C 0.383 175.119 174.700 0.059 0.000 1.229 183 T CA 0.200 62.342 62.100 0.070 0.000 1.044 183 T CB 1.599 70.499 68.868 0.053 0.000 1.184 183 T HN 1.563 nan 8.240 nan 0.000 0.477 184 G N 2.108 110.933 108.800 0.042 0.000 2.163 184 G HA2 0.189 4.150 3.960 0.002 0.000 0.207 184 G HA3 0.189 4.150 3.960 0.002 0.000 0.207 184 G C -0.330 174.583 174.900 0.022 0.000 2.263 184 G CA 0.228 45.346 45.100 0.030 0.000 1.616 184 G HN 1.438 nan 8.290 nan 0.000 0.521 185 S N -1.485 114.227 115.700 0.020 0.000 2.688 185 S HA 0.430 4.902 4.470 0.002 0.000 0.266 185 S C 0.699 175.294 174.600 -0.007 0.000 1.061 185 S CA -0.170 58.032 58.200 0.004 0.000 0.844 185 S CB 0.704 63.901 63.200 -0.005 0.000 1.103 185 S HN 0.601 nan 8.310 nan 0.000 0.471 186 I N 1.322 121.877 120.570 -0.025 0.000 2.252 186 I HA -0.161 4.011 4.170 0.002 0.000 0.245 186 I C 2.791 178.877 176.117 -0.052 0.000 1.102 186 I CA 1.675 62.946 61.300 -0.050 0.000 1.385 186 I CB -0.275 37.691 38.000 -0.058 0.000 1.064 186 I HN 0.873 nan 8.210 nan 0.000 0.414 187 T N 0.789 115.320 114.554 -0.039 0.000 2.778 187 T HA -0.188 4.163 4.350 0.002 0.000 0.269 187 T C 1.430 176.114 174.700 -0.027 0.000 1.050 187 T CA 1.837 63.916 62.100 -0.034 0.000 1.137 187 T CB -0.300 68.554 68.868 -0.023 0.000 0.860 187 T HN 0.438 nan 8.240 nan 0.000 0.468 188 N N -0.237 118.452 118.700 -0.019 0.000 2.322 188 N HA 0.212 4.954 4.740 0.002 0.000 0.181 188 N C 1.973 177.473 175.510 -0.017 0.000 1.088 188 N CA 0.608 53.651 53.050 -0.011 0.000 0.885 188 N CB 0.143 38.632 38.487 0.004 0.000 1.013 188 N HN 0.380 nan 8.380 nan 0.000 0.472 189 A N 1.088 123.888 122.820 -0.032 0.000 1.930 189 A HA 0.029 4.351 4.320 0.002 0.000 0.215 189 A C 2.312 179.834 177.584 -0.105 0.000 1.176 189 A CA 0.782 52.780 52.037 -0.065 0.000 0.632 189 A CB -0.388 18.554 19.000 -0.097 0.000 0.819 189 A HN 0.043 nan 8.150 nan 0.000 0.445 190 V N 0.031 119.888 119.914 -0.095 0.000 2.719 190 V HA -0.162 3.959 4.120 0.002 0.000 0.252 190 V C 2.320 178.378 176.094 -0.061 0.000 1.065 190 V CA 1.936 64.179 62.300 -0.095 0.000 1.086 190 V CB -0.530 31.241 31.823 -0.087 0.000 0.700 190 V HN 0.489 nan 8.190 nan 0.000 0.467 191 K N 0.260 120.635 120.400 -0.041 0.000 2.062 191 K HA -0.092 4.230 4.320 0.002 0.000 0.205 191 K C 2.060 178.650 176.600 -0.017 0.000 1.051 191 K CA 1.276 57.549 56.287 -0.023 0.000 0.941 191 K CB -0.203 32.289 32.500 -0.013 0.000 0.719 191 K HN 0.454 nan 8.250 nan 0.000 0.440 192 N N 1.021 119.710 118.700 -0.019 0.000 2.166 192 N HA -0.144 4.597 4.740 0.002 0.000 0.186 192 N C 1.780 177.280 175.510 -0.016 0.000 1.019 192 N CA 1.242 54.288 53.050 -0.008 0.000 0.856 192 N CB -0.153 38.336 38.487 0.005 0.000 0.993 192 N HN 0.155 nan 8.380 nan 0.000 0.426 193 A N 1.532 124.326 122.820 -0.044 0.000 1.902 193 A HA -0.134 4.187 4.320 0.002 0.000 0.217 193 A C 2.314 179.879 177.584 -0.032 0.000 1.181 193 A CA 1.343 53.348 52.037 -0.054 0.000 0.623 193 A CB -0.395 18.543 19.000 -0.103 0.000 0.818 193 A HN 0.123 nan 8.150 nan 0.000 0.443 194 R N 0.349 120.834 120.500 -0.026 0.000 2.073 194 R HA -0.038 4.303 4.340 0.002 0.000 0.234 194 R C 2.165 178.470 176.300 0.008 0.000 1.134 194 R CA 1.991 58.087 56.100 -0.006 0.000 0.952 194 R CB -1.132 29.167 30.300 -0.002 0.000 0.850 194 R HN 0.385 nan 8.270 nan 0.000 0.433 195 A N -0.096 122.728 122.820 0.007 0.000 1.997 195 A HA -0.187 4.134 4.320 0.002 0.000 0.221 195 A C 2.172 179.766 177.584 0.016 0.000 1.172 195 A CA 2.356 54.402 52.037 0.015 0.000 0.645 195 A CB -0.788 18.219 19.000 0.012 0.000 0.813 195 A HN 0.354 nan 8.150 nan 0.000 0.454 196 V N -3.305 116.615 119.914 0.009 0.000 2.949 196 V HA -0.069 4.052 4.120 0.002 0.000 0.245 196 V C 2.325 178.420 176.094 0.002 0.000 1.086 196 V CA 0.927 63.233 62.300 0.010 0.000 1.097 196 V CB -1.022 30.809 31.823 0.013 0.000 0.762 196 V HN 0.839 nan 8.190 nan 0.000 0.470 197 C N 0.409 119.704 119.300 -0.008 0.000 2.551 197 C HA 0.689 5.150 4.460 0.002 0.000 0.277 197 C C 1.706 176.672 174.990 -0.041 0.000 1.349 197 C CA -0.048 58.953 59.018 -0.027 0.000 1.750 197 C CB -1.123 26.596 27.740 -0.034 0.000 2.058 197 C HN 1.362 nan 8.230 nan 0.000 0.518 198 G N 1.298 110.096 108.800 -0.004 0.000 2.693 198 G HA2 -0.251 3.711 3.960 0.002 0.000 0.226 198 G HA3 -0.251 3.711 3.960 0.002 0.000 0.226 198 G C -0.028 174.892 174.900 0.034 0.000 1.354 198 G CA 0.460 45.583 45.100 0.038 0.000 0.873 198 G HN 1.189 nan 8.290 nan 0.000 0.562 199 F N -0.750 119.201 119.950 0.000 0.000 2.367 199 F HA 0.495 5.023 4.527 0.002 0.000 0.298 199 F C 2.469 178.271 175.800 0.002 0.000 1.094 199 F CA 1.595 59.595 58.000 0.001 0.000 1.409 199 F CB -0.727 38.275 39.000 0.003 0.000 1.064 199 F HN 0.910 nan 8.300 nan 0.000 0.528 200 A N 0.612 122.768 122.820 -1.106 0.000 2.239 200 A HA 0.312 4.633 4.320 0.002 0.000 0.209 200 A C 0.660 178.062 177.584 -0.304 0.000 1.171 200 A CA 0.874 52.456 52.037 -0.759 0.000 0.768 200 A CB -0.937 17.561 19.000 -0.838 0.000 0.790 200 A HN 0.347 nan 8.150 nan 0.000 0.478 201 V N 0.000 119.793 119.914 -0.203 0.000 2.686 201 V HA 0.403 4.524 4.120 0.002 0.000 0.306 201 V C -0.662 175.397 176.094 -0.058 0.000 1.065 201 V CA -1.147 61.091 62.300 -0.104 0.000 0.894 201 V CB 1.679 33.449 31.823 -0.088 0.000 1.004 201 V HN 0.387 nan 8.190 nan 0.000 0.424 202 K N 5.709 126.087 120.400 -0.037 0.000 2.219 202 K HA 0.534 4.855 4.320 0.002 0.000 0.258 202 K C -0.748 175.834 176.600 -0.030 0.000 1.008 202 K CA -0.186 56.086 56.287 -0.025 0.000 0.928 202 K CB 1.106 33.594 32.500 -0.021 0.000 0.983 202 K HN 0.639 nan 8.250 nan 0.000 0.484 203 I N 1.441 121.990 120.570 -0.035 0.000 2.436 203 I HA 0.169 4.341 4.170 0.002 0.000 0.289 203 I C -0.386 175.697 176.117 -0.057 0.000 1.010 203 I CA -0.531 60.735 61.300 -0.056 0.000 1.098 203 I CB 1.894 39.853 38.000 -0.069 0.000 1.266 203 I HN 0.633 nan 8.210 nan 0.000 0.434 204 E N 6.037 126.200 120.200 -0.062 0.000 2.199 204 E HA 0.646 4.997 4.350 0.002 0.000 0.269 204 E C -1.720 174.827 176.600 -0.089 0.000 0.899 204 E CA -0.657 55.713 56.400 -0.050 0.000 0.772 204 E CB 2.128 31.828 29.700 -0.000 0.000 1.155 204 E HN 0.348 nan 8.360 nan 0.000 0.408 205 V N 3.845 123.711 119.914 -0.081 0.000 2.487 205 V HA 0.227 4.349 4.120 0.002 0.000 0.298 205 V C -0.261 175.796 176.094 -0.061 0.000 1.028 205 V CA -0.820 61.419 62.300 -0.100 0.000 0.860 205 V CB 1.526 33.283 31.823 -0.111 0.000 0.991 205 V HN 0.786 nan 8.190 nan 0.000 0.427 206 E N 3.477 123.648 120.200 -0.049 0.000 1.893 206 E HA 0.248 4.599 4.350 0.002 0.000 0.269 206 E C -0.497 176.085 176.600 -0.031 0.000 1.129 206 E CA -0.381 56.008 56.400 -0.020 0.000 0.904 206 E CB 0.347 30.052 29.700 0.009 0.000 1.077 206 E HN 0.810 nan 8.360 nan 0.000 0.407 207 C N 3.294 122.574 119.300 -0.034 0.000 2.396 207 C HA 0.316 4.777 4.460 0.002 0.000 0.359 207 C C 1.523 176.498 174.990 -0.025 0.000 1.307 207 C CA -0.533 58.462 59.018 -0.037 0.000 2.392 207 C CB 0.350 28.061 27.740 -0.047 0.000 2.245 207 C HN 0.841 nan 8.230 nan 0.000 0.615 208 L N 0.760 121.968 121.223 -0.024 0.000 2.993 208 L HA 0.192 4.534 4.340 0.002 0.000 0.264 208 L C 0.613 177.478 176.870 -0.009 0.000 1.154 208 L CA 0.447 55.279 54.840 -0.013 0.000 0.972 208 L CB 0.146 42.197 42.059 -0.014 0.000 1.373 208 L HN 0.866 nan 8.230 nan 0.000 0.564 209 S N -2.341 113.351 115.700 -0.015 0.000 2.570 209 S HA 0.207 4.679 4.470 0.002 0.000 0.270 209 S C 0.427 175.016 174.600 -0.018 0.000 1.149 209 S CA -0.557 57.637 58.200 -0.011 0.000 0.837 209 S CB 1.989 65.184 63.200 -0.009 0.000 1.124 209 S HN 0.167 nan 8.310 nan 0.000 0.465 210 E N 0.802 120.995 120.200 -0.010 0.000 2.187 210 E HA -0.282 4.070 4.350 0.002 0.000 0.199 210 E C 1.265 177.847 176.600 -0.030 0.000 1.004 210 E CA 2.359 58.751 56.400 -0.014 0.000 0.813 210 E CB -0.246 29.453 29.700 -0.002 0.000 0.736 210 E HN 0.750 nan 8.360 nan 0.000 0.468 211 D N -0.189 120.196 120.400 -0.026 0.000 2.085 211 D HA -0.187 4.454 4.640 0.002 0.000 0.199 211 D C 1.833 178.105 176.300 -0.046 0.000 0.981 211 D CA 1.533 55.514 54.000 -0.031 0.000 0.834 211 D CB -0.297 40.491 40.800 -0.021 0.000 0.992 211 D HN 0.164 nan 8.370 nan 0.000 0.457 212 E N 0.193 120.368 120.200 -0.041 0.000 2.082 212 E HA -0.295 4.056 4.350 0.002 0.000 0.215 212 E C 2.023 178.578 176.600 -0.076 0.000 1.048 212 E CA 2.175 58.545 56.400 -0.050 0.000 0.869 212 E CB -0.821 28.853 29.700 -0.042 0.000 0.773 212 E HN 0.377 nan 8.360 nan 0.000 0.466 213 A N -0.380 122.390 122.820 -0.084 0.000 1.869 213 A HA -0.320 4.001 4.320 0.002 0.000 0.218 213 A C 2.499 179.972 177.584 -0.185 0.000 1.203 213 A CA 3.639 55.595 52.037 -0.134 0.000 0.638 213 A CB -1.755 17.173 19.000 -0.120 0.000 0.831 213 A HN 0.557 nan 8.150 nan 0.000 0.450 214 T N -1.635 112.829 114.554 -0.150 0.000 2.699 214 T HA -0.248 4.103 4.350 0.002 0.000 0.268 214 T C 1.734 176.360 174.700 -0.125 0.000 1.036 214 T CA 1.741 63.753 62.100 -0.147 0.000 1.147 214 T CB -0.491 68.326 68.868 -0.086 0.000 0.862 214 T HN 0.681 nan 8.240 nan 0.000 0.446 215 E N 1.549 121.692 120.200 -0.095 0.000 2.110 215 E HA -0.083 4.269 4.350 0.002 0.000 0.193 215 E C 2.376 178.920 176.600 -0.094 0.000 0.988 215 E CA 0.950 57.304 56.400 -0.077 0.000 0.804 215 E CB -0.406 29.259 29.700 -0.058 0.000 0.745 215 E HN 0.658 nan 8.360 nan 0.000 0.458 216 A N 1.374 124.121 122.820 -0.121 0.000 1.854 216 A HA -0.121 4.200 4.320 0.002 0.000 0.214 216 A C 2.087 179.573 177.584 -0.162 0.000 1.192 216 A CA 1.193 53.150 52.037 -0.133 0.000 0.611 216 A CB -0.475 18.439 19.000 -0.143 0.000 0.832 216 A HN 0.321 nan 8.150 nan 0.000 0.442 217 I N 0.131 120.554 120.570 -0.245 0.000 2.315 217 I HA -0.236 3.935 4.170 0.002 0.000 0.251 217 I C 2.278 178.307 176.117 -0.148 0.000 1.125 217 I CA 1.918 63.039 61.300 -0.299 0.000 1.392 217 I CB -1.586 36.134 38.000 -0.467 0.000 1.065 217 I HN 0.394 nan 8.210 nan 0.000 0.424 218 E N 1.387 121.518 120.200 -0.115 0.000 2.006 218 E HA -0.101 4.250 4.350 0.002 0.000 0.192 218 E C 2.332 178.902 176.600 -0.050 0.000 0.993 218 E CA 1.681 58.043 56.400 -0.064 0.000 0.808 218 E CB -0.294 29.373 29.700 -0.056 0.000 0.764 218 E HN 0.400 nan 8.360 nan 0.000 0.449 219 A N -0.710 122.075 122.820 -0.059 0.000 2.084 219 A HA -0.002 4.320 4.320 0.002 0.000 0.221 219 A C 1.798 179.358 177.584 -0.041 0.000 1.161 219 A CA 1.781 53.790 52.037 -0.047 0.000 0.653 219 A CB -0.706 18.259 19.000 -0.057 0.000 0.802 219 A HN 0.547 nan 8.150 nan 0.000 0.457 220 G N -3.041 105.728 108.800 -0.052 0.000 2.159 220 G HA2 0.240 4.201 3.960 0.002 0.000 0.170 220 G HA3 0.240 4.201 3.960 0.002 0.000 0.170 220 G C 0.319 175.190 174.900 -0.048 0.000 1.007 220 G CA 0.184 45.263 45.100 -0.035 0.000 0.672 220 G HN 1.568 nan 8.290 nan 0.000 0.507 221 A N 0.180 122.952 122.820 -0.079 0.000 2.561 221 A HA 0.466 4.787 4.320 0.002 0.000 0.234 221 A C 1.164 178.712 177.584 -0.060 0.000 1.055 221 A CA 1.077 53.067 52.037 -0.078 0.000 0.756 221 A CB 0.281 19.219 19.000 -0.103 0.000 0.986 221 A HN 0.254 nan 8.150 nan 0.000 0.505 222 D N 0.104 120.483 120.400 -0.034 0.000 2.346 222 D HA 0.173 4.814 4.640 0.002 0.000 0.206 222 D C -0.140 176.168 176.300 0.013 0.000 1.001 222 D CA 0.955 54.949 54.000 -0.010 0.000 0.871 222 D CB 0.468 41.263 40.800 -0.009 0.000 0.943 222 D HN 0.230 nan 8.370 nan 0.000 0.518 223 V N 1.196 121.112 119.914 0.004 0.000 2.932 223 V HA 0.323 4.444 4.120 0.002 0.000 0.307 223 V C -1.058 175.044 176.094 0.014 0.000 1.147 223 V CA -0.834 61.482 62.300 0.026 0.000 0.951 223 V CB 2.983 34.801 31.823 -0.008 0.000 1.031 223 V HN -0.209 nan 8.190 nan 0.000 0.426 224 I N 3.899 124.499 120.570 0.050 0.000 2.389 224 I HA 0.594 4.765 4.170 0.002 0.000 0.288 224 I C -0.299 175.826 176.117 0.013 0.000 0.999 224 I CA -0.412 60.896 61.300 0.014 0.000 1.129 224 I CB 1.616 39.624 38.000 0.015 0.000 1.288 224 I HN 0.756 nan 8.210 nan 0.000 0.444 225 M N 7.512 127.111 119.600 -0.002 0.000 2.129 225 M HA 0.443 4.924 4.480 0.002 0.000 0.348 225 M C -0.716 175.582 176.300 -0.003 0.000 1.116 225 M CA 0.371 55.673 55.300 0.004 0.000 1.022 225 M CB 0.829 33.440 32.600 0.019 0.000 1.599 225 M HN 0.605 nan 8.290 nan 0.000 0.449 226 L N 1.642 122.862 121.223 -0.006 0.000 2.253 226 L HA 0.166 4.508 4.340 0.002 0.000 0.205 226 L C 0.462 177.335 176.870 0.005 0.000 1.078 226 L CA 0.061 54.899 54.840 -0.002 0.000 0.805 226 L CB -0.050 42.008 42.059 -0.002 0.000 0.963 226 L HN 0.800 nan 8.230 nan 0.000 0.459 227 D N 1.293 121.698 120.400 0.009 0.000 2.911 227 D HA -0.226 4.415 4.640 0.002 0.000 0.227 227 D C 0.313 176.627 176.300 0.025 0.000 1.164 227 D CA 1.084 55.097 54.000 0.021 0.000 0.782 227 D CB -1.102 39.712 40.800 0.023 0.000 1.094 227 D HN 0.770 nan 8.370 nan 0.000 0.425 251 F N 1.491 121.212 119.950 -0.381 0.000 2.773 251 F HA 0.698 5.226 4.527 0.002 0.000 0.314 251 F C -2.667 173.035 175.800 -0.163 0.000 1.160 251 F CA -1.166 56.620 58.000 -0.357 0.000 0.920 251 F CB 1.189 39.857 39.000 -0.552 0.000 1.323 251 F HN -0.093 nan 8.300 nan 0.000 0.457 252 L N 2.534 123.785 121.223 0.046 0.000 2.466 252 L HA 0.602 4.943 4.340 0.002 0.000 0.258 252 L C -1.493 175.416 176.870 0.064 0.000 0.973 252 L CA -0.832 53.965 54.840 -0.072 0.000 0.826 252 L CB 2.438 44.457 42.059 -0.066 0.000 1.372 252 L HN 0.711 nan 8.230 nan 0.000 0.409 253 L N 2.223 123.437 121.223 -0.015 0.000 2.305 253 L HA 0.513 4.854 4.340 0.002 0.000 0.284 253 L C -0.411 176.418 176.870 -0.069 0.000 1.013 253 L CA -0.162 54.688 54.840 0.016 0.000 0.819 253 L CB 1.846 43.915 42.059 0.016 0.000 1.227 253 L HN 0.599 nan 8.230 nan 0.000 0.417 254 E N 3.146 123.304 120.200 -0.069 0.000 2.222 254 E HA 0.349 4.700 4.350 0.002 0.000 0.267 254 E C -1.684 174.824 176.600 -0.153 0.000 0.884 254 E CA -0.672 55.655 56.400 -0.123 0.000 0.764 254 E CB 2.274 31.950 29.700 -0.040 0.000 1.169 254 E HN 0.631 nan 8.360 nan 0.000 0.413 255 C N 3.664 122.786 119.300 -0.298 0.000 2.345 255 C HA 0.792 5.254 4.460 0.002 0.000 0.323 255 C C -0.565 174.391 174.990 -0.057 0.000 1.276 255 C CA -0.136 58.755 59.018 -0.211 0.000 1.543 255 C CB 0.355 27.874 27.740 -0.368 0.000 2.211 255 C HN 0.623 nan 8.230 nan 0.000 0.493 256 S N 3.115 118.827 115.700 0.021 0.000 2.564 256 S HA 0.909 5.380 4.470 0.002 0.000 0.274 256 S C -0.604 174.029 174.600 0.055 0.000 1.124 256 S CA 0.552 58.788 58.200 0.060 0.000 0.869 256 S CB 1.576 64.811 63.200 0.057 0.000 1.105 256 S HN 2.541 nan 8.310 nan 0.000 0.472 257 G N 1.065 109.897 108.800 0.052 0.000 3.220 257 G HA2 0.444 4.405 3.960 0.002 0.000 0.636 257 G HA3 0.444 4.405 3.960 0.002 0.000 0.636 257 G C 0.763 175.682 174.900 0.030 0.000 1.226 257 G CA 0.168 45.289 45.100 0.036 0.000 1.177 257 G HN 2.078 nan 8.290 nan 0.000 0.527 258 G N 0.145 108.953 108.800 0.014 0.000 2.283 258 G HA2 -0.123 3.838 3.960 0.002 0.000 0.280 258 G HA3 -0.123 3.838 3.960 0.002 0.000 0.280 258 G C 0.594 175.495 174.900 0.002 0.000 1.029 258 G CA 0.963 46.066 45.100 0.004 0.000 0.840 258 G HN 1.572 nan 8.290 nan 0.000 0.505 259 L N -0.311 120.916 121.223 0.005 0.000 2.375 259 L HA 0.706 5.047 4.340 0.002 0.000 0.271 259 L C 0.430 177.281 176.870 -0.031 0.000 1.107 259 L CA -0.644 54.190 54.840 -0.010 0.000 0.806 259 L CB 1.265 43.327 42.059 0.006 0.000 1.146 259 L HN 0.536 nan 8.230 nan 0.000 0.447 260 N N 0.263 118.936 118.700 -0.046 0.000 3.179 260 N HA 0.224 4.965 4.740 0.002 0.000 0.250 260 N C -0.898 174.576 175.510 -0.061 0.000 1.507 260 N CA -0.939 52.082 53.050 -0.049 0.000 0.883 260 N CB 0.778 39.245 38.487 -0.035 0.000 1.435 260 N HN 0.470 nan 8.380 nan 0.000 0.532 261 L N 0.523 121.713 121.223 -0.055 0.000 2.697 261 L HA 0.112 4.454 4.340 0.002 0.000 0.239 261 L C -0.347 176.510 176.870 -0.022 0.000 1.430 261 L CA 0.935 55.738 54.840 -0.061 0.000 1.193 261 L CB -1.051 40.985 42.059 -0.038 0.000 1.516 261 L HN 0.650 nan 8.230 nan 0.000 0.439 262 D N -1.077 119.319 120.400 -0.006 0.000 2.409 262 D HA 0.021 4.662 4.640 0.002 0.000 0.301 262 D C 1.156 177.506 176.300 0.083 0.000 1.095 262 D CA 0.455 54.475 54.000 0.033 0.000 0.929 262 D CB 0.657 41.465 40.800 0.013 0.000 1.623 262 D HN 0.319 nan 8.370 nan 0.000 0.506 263 N N -0.373 118.378 118.700 0.085 0.000 2.631 263 N HA 0.284 5.025 4.740 0.002 0.000 0.255 263 N C 0.039 175.646 175.510 0.162 0.000 1.037 263 N CA -0.192 52.916 53.050 0.097 0.000 0.919 263 N CB 1.920 40.428 38.487 0.034 0.000 1.708 263 N HN 0.100 nan 8.380 nan 0.000 0.530 268 L N 0.230 121.433 121.223 -0.034 0.000 3.034 268 L HA 0.337 4.678 4.340 0.002 0.000 0.245 268 L C 0.124 176.907 176.870 -0.145 0.000 1.295 268 L CA -0.303 54.507 54.840 -0.051 0.000 1.068 268 L CB -0.602 41.444 42.059 -0.022 0.000 1.426 268 L HN 0.124 nan 8.230 nan 0.000 0.531 269 C N 0.237 119.365 119.300 -0.288 0.000 2.500 269 C HA 0.712 5.173 4.460 0.002 0.000 0.367 269 C C 0.691 175.657 174.990 -0.040 0.000 1.283 269 C CA -0.617 58.123 59.018 -0.465 0.000 2.456 269 C CB 0.699 27.905 27.740 -0.889 0.000 2.457 269 C HN 0.733 nan 8.230 nan 0.000 0.632 270 D N -1.563 118.947 120.400 0.184 0.000 2.677 270 D HA 0.229 4.870 4.640 0.002 0.000 0.298 270 D C -1.722 174.789 176.300 0.352 0.000 1.250 270 D CA -0.525 53.612 54.000 0.228 0.000 0.888 270 D CB 0.227 41.126 40.800 0.165 0.000 1.397 270 D HN 0.343 nan 8.370 nan 0.000 0.461 271 D N 0.300 120.838 120.400 0.229 0.000 2.597 271 D HA 0.254 4.895 4.640 0.002 0.000 0.228 271 D C -0.410 175.974 176.300 0.140 0.000 1.120 271 D CA 0.342 54.453 54.000 0.184 0.000 1.083 271 D CB -0.411 40.442 40.800 0.087 0.000 1.116 271 D HN 0.297 nan 8.370 nan 0.000 0.487 272 I N 0.304 120.998 120.570 0.206 0.000 2.689 272 I HA 0.085 4.256 4.170 0.002 0.000 0.299 272 I C 0.581 176.744 176.117 0.077 0.000 1.059 272 I CA -0.787 60.544 61.300 0.053 0.000 1.055 272 I CB 2.242 40.192 38.000 -0.084 0.000 1.243 272 I HN -0.085 nan 8.210 nan 0.000 0.425 273 D N 4.413 124.798 120.400 -0.025 0.000 2.097 273 D HA 0.023 4.664 4.640 0.002 0.000 0.197 273 D C -0.262 176.066 176.300 0.045 0.000 0.984 273 D CA 1.528 55.521 54.000 -0.012 0.000 0.826 273 D CB 0.159 40.917 40.800 -0.070 0.000 0.973 273 D HN 0.234 nan 8.370 nan 0.000 0.460 274 I N -0.926 119.603 120.570 -0.068 0.000 2.569 274 I HA 0.313 4.485 4.170 0.002 0.000 0.296 274 I C -1.328 174.656 176.117 -0.221 0.000 1.028 274 I CA -0.880 60.398 61.300 -0.037 0.000 1.082 274 I CB 1.933 39.903 38.000 -0.049 0.000 1.264 274 I HN -0.159 nan 8.210 nan 0.000 0.429 275 Y N 3.306 123.655 120.300 0.080 0.000 2.349 275 Y HA 0.437 4.988 4.550 0.002 0.000 0.324 275 Y C 0.012 175.942 175.900 0.051 0.000 1.005 275 Y CA -0.692 57.424 58.100 0.025 0.000 1.240 275 Y CB 2.043 40.459 38.460 -0.075 0.000 1.117 275 Y HN 0.562 nan 8.280 nan 0.000 0.463 276 S N 1.640 117.447 115.700 0.179 0.000 2.565 276 S HA 0.850 5.321 4.470 0.002 0.000 0.290 276 S C -0.366 174.304 174.600 0.116 0.000 1.150 276 S CA -0.643 57.661 58.200 0.173 0.000 1.058 276 S CB 2.241 65.571 63.200 0.217 0.000 1.032 276 S HN 0.579 nan 8.310 nan 0.000 0.510 277 T N 0.042 114.647 114.554 0.085 0.000 3.159 277 T HA 0.382 4.733 4.350 0.002 0.000 0.343 277 T C 0.663 175.325 174.700 -0.062 0.000 1.364 277 T CA -0.061 62.048 62.100 0.014 0.000 1.102 277 T CB 1.078 69.946 68.868 0.000 0.000 1.263 277 T HN 0.904 nan 8.240 nan 0.000 0.477 278 S N 1.905 117.506 115.700 -0.165 0.000 2.527 278 S HA -0.022 4.449 4.470 0.002 0.000 0.222 278 S C 2.222 176.521 174.600 -0.501 0.000 0.985 278 S CA 1.033 58.932 58.200 -0.501 0.000 0.921 278 S CB -0.441 62.566 63.200 -0.321 0.000 0.772 278 S HN 0.964 nan 8.310 nan 0.000 0.529 279 S N 3.263 118.825 115.700 -0.231 0.000 2.440 279 S HA -0.135 4.336 4.470 0.002 0.000 0.240 279 S C 1.834 176.357 174.600 -0.129 0.000 1.014 279 S CA 1.108 59.218 58.200 -0.151 0.000 0.980 279 S CB -1.174 61.975 63.200 -0.085 0.000 0.775 279 S HN 0.876 nan 8.310 nan 0.000 0.499 280 I N -0.325 120.171 120.570 -0.124 0.000 3.111 280 I HA 0.079 4.251 4.170 0.002 0.000 0.272 280 I C 2.178 178.312 176.117 0.028 0.000 1.268 280 I CA 1.117 62.404 61.300 -0.023 0.000 1.467 280 I CB -0.552 37.473 38.000 0.042 0.000 1.087 280 I HN 0.535 nan 8.210 nan 0.000 0.467 281 H N -0.282 118.784 119.070 -0.008 0.000 2.998 281 H HA 0.232 4.789 4.556 0.002 0.000 0.223 281 H C 0.511 175.826 175.328 -0.021 0.000 0.906 281 H CA -0.399 55.640 56.048 -0.015 0.000 1.014 281 H CB -0.027 29.723 29.762 -0.020 0.000 1.389 281 H HN 0.424 nan 8.280 nan 0.000 0.467 282 Q N 1.729 121.396 119.800 -0.223 0.000 2.230 282 Q HA 0.372 4.713 4.340 0.002 0.000 0.248 282 Q C 0.534 176.491 176.000 -0.071 0.000 0.915 282 Q CA 0.262 56.024 55.803 -0.069 0.000 0.900 282 Q CB 1.071 29.747 28.738 -0.103 0.000 1.229 282 Q HN 0.634 nan 8.270 nan 0.000 0.439 283 G N 2.301 111.083 108.800 -0.031 0.000 2.233 283 G HA2 -0.312 3.650 3.960 0.002 0.000 0.270 283 G HA3 -0.312 3.650 3.960 0.002 0.000 0.270 283 G C 0.106 174.991 174.900 -0.025 0.000 1.011 283 G CA 0.801 45.884 45.100 -0.029 0.000 0.762 283 G HN 0.873 nan 8.290 nan 0.000 0.511 284 T N -0.693 113.850 114.554 -0.018 0.000 2.922 284 T HA 0.701 5.052 4.350 0.002 0.000 0.285 284 T C -1.039 173.660 174.700 -0.002 0.000 1.005 284 T CA -0.906 61.188 62.100 -0.010 0.000 1.061 284 T CB 2.350 71.218 68.868 0.000 0.000 1.007 284 T HN 0.238 nan 8.240 nan 0.000 0.502 285 P HA 0.398 nan 4.420 nan 0.000 0.274 285 P C -0.730 176.577 177.300 0.011 0.000 1.256 285 P CA -0.580 62.523 63.100 0.004 0.000 0.795 285 P CB 0.587 32.288 31.700 0.003 0.000 1.038 286 V N 0.830 120.752 119.914 0.014 0.000 2.975 286 V HA 0.281 4.402 4.120 0.002 0.000 0.318 286 V C 0.302 176.417 176.094 0.034 0.000 1.077 286 V CA -0.917 61.402 62.300 0.031 0.000 1.000 286 V CB 1.698 33.541 31.823 0.033 0.000 1.066 286 V HN 0.356 nan 8.190 nan 0.000 0.452 287 I N 2.465 123.079 120.570 0.073 0.000 2.307 287 I HA 0.298 4.469 4.170 0.002 0.000 0.289 287 I C -0.129 176.019 176.117 0.052 0.000 1.021 287 I CA -0.649 60.669 61.300 0.031 0.000 1.224 287 I CB 0.841 38.873 38.000 0.054 0.000 1.376 287 I HN 0.554 nan 8.210 nan 0.000 0.470 288 D N 6.553 126.919 120.400 -0.057 0.000 2.458 288 D HA 0.249 4.890 4.640 0.002 0.000 0.243 288 D C -0.464 175.716 176.300 -0.200 0.000 1.146 288 D CA 0.898 54.876 54.000 -0.037 0.000 0.877 288 D CB 0.488 41.255 40.800 -0.054 0.000 1.176 288 D HN 0.139 nan 8.370 nan 0.000 0.461 289 F N 0.158 120.136 119.950 0.048 0.000 2.620 289 F HA 0.527 5.056 4.527 0.003 0.000 0.320 289 F C 0.429 176.290 175.800 0.100 0.000 1.069 289 F CA -0.701 57.349 58.000 0.084 0.000 0.953 289 F CB 2.104 41.160 39.000 0.094 0.000 1.322 289 F HN 0.102 nan 8.300 nan 0.000 0.479 290 S N 1.177 117.092 115.700 0.359 0.000 2.570 290 S HA 0.813 5.285 4.470 0.002 0.000 0.270 290 S C -2.163 172.594 174.600 0.263 0.000 1.149 290 S CA -0.563 57.802 58.200 0.275 0.000 0.837 290 S CB 1.578 64.944 63.200 0.277 0.000 1.124 290 S HN 0.669 nan 8.310 nan 0.000 0.465 291 L N 3.056 124.400 121.223 0.203 0.000 2.516 291 L HA 0.716 5.057 4.340 0.002 0.000 0.267 291 L C -1.842 175.099 176.870 0.118 0.000 0.957 291 L CA -0.397 54.513 54.840 0.116 0.000 0.860 291 L CB 1.462 43.570 42.059 0.081 0.000 1.265 291 L HN 0.523 nan 8.230 nan 0.000 0.403 292 K N 4.827 125.290 120.400 0.105 0.000 2.464 292 K HA 0.532 4.853 4.320 0.002 0.000 0.253 292 K C -1.210 175.419 176.600 0.048 0.000 0.933 292 K CA -0.752 55.601 56.287 0.110 0.000 0.801 292 K CB 2.455 35.071 32.500 0.194 0.000 1.271 292 K HN 0.392 nan 8.250 nan 0.000 0.430 293 L N 1.733 122.975 121.223 0.032 0.000 2.436 293 L HA 0.346 4.687 4.340 0.002 0.000 0.265 293 L C 1.087 177.967 176.870 0.017 0.000 1.168 293 L CA 0.211 55.054 54.840 0.005 0.000 0.815 293 L CB 0.532 42.593 42.059 0.003 0.000 1.109 293 L HN 0.870 nan 8.230 nan 0.000 0.462 294 A N 0.000 122.820 122.820 -0.001 0.000 2.254 294 A HA 0.000 4.321 4.320 0.002 0.000 0.244 294 A CA 0.000 52.042 52.037 0.008 0.000 0.836 294 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486