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 1nfb_1_A DATA FIRST_RESID 10 DATA SEQUENCE TSYVPDDGLT AQQLFNCGDG LTYNDFLILP GYIDFTADQV DLTSALTKKI DATA SEQUENCE TLKTPLVSSP MDTVTEAGMA IAMALTGGIG FIHHNCTPEF QANEVRKVKK DATA SEQUENCE YEQGFITDPV VLSPXXXXXX XXXXXXXXXX XGIPITDTGR MGSXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXAP AGITLKEANE ILQRSKKGKL DATA SEQUENCE PIVNEDDEXV AIIAXXXXXX NRDYPLASKD AKKQLLCGAA IGTHEDDKYR DATA SEQUENCE LDLLAQAGVD VVVLDSSQGN SIFQINMIKY IKDKYPNLQV IGGNVVTAAQ DATA SEQUENCE AKNLIDAGVD ALRVGMGSGS ICITQEVLAC GRPQATAVYK VSEYARRFGV DATA SEQUENCE PVIADGGIQN VGHIAKALAL GASTVMMGSL LAATTEAPGE YFFSDGIRLK DATA SEQUENCE KYRGMXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD KGSIHKFVPY DATA SEQUENCE LIAGIQHSCQ DIGAKSLTQV RAMMYSGELK FEKRTSSAQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.747 174.700 0.079 0.000 1.109 10 T CA 0.000 62.136 62.100 0.061 0.000 1.349 10 T CB 0.000 68.916 68.868 0.081 0.000 0.612 11 S N 0.143 115.880 115.700 0.062 0.000 3.561 11 S HA -0.292 4.178 4.470 0.000 0.000 0.318 11 S C 0.626 175.281 174.600 0.091 0.000 1.181 11 S CA 1.692 59.921 58.200 0.047 0.000 0.916 11 S CB -2.218 61.002 63.200 0.033 0.000 0.966 11 S HN 0.784 nan 8.310 nan 0.000 0.550 12 Y N 2.154 122.448 120.300 -0.010 0.000 2.284 12 Y HA 0.438 4.989 4.550 0.000 0.000 0.293 12 Y C 1.452 177.347 175.900 -0.009 0.000 1.140 12 Y CA 1.763 59.858 58.100 -0.009 0.000 1.153 12 Y CB -0.177 38.280 38.460 -0.005 0.000 1.114 12 Y HN 1.759 nan 8.280 nan 0.000 0.521 13 V N 1.140 120.798 119.914 -0.426 0.000 3.625 13 V HA -0.212 3.908 4.120 0.000 0.000 0.501 13 V C -2.342 173.200 176.094 -0.920 0.000 0.682 13 V CA -0.742 61.263 62.300 -0.491 0.000 2.035 13 V CB -1.404 30.252 31.823 -0.279 0.000 2.457 13 V HN 0.415 nan 8.190 nan 0.000 0.508 14 P HA 0.162 nan 4.420 nan 0.000 0.226 14 P C -0.066 177.112 177.300 -0.204 0.000 1.275 14 P CA 1.339 64.287 63.100 -0.253 0.000 0.772 14 P CB 0.145 31.831 31.700 -0.024 0.000 0.766 15 D N -2.570 117.794 120.400 -0.060 0.000 2.837 15 D HA 0.324 4.964 4.640 0.000 0.000 0.220 15 D C -1.514 174.780 176.300 -0.011 0.000 1.236 15 D CA -0.569 53.413 54.000 -0.029 0.000 0.838 15 D CB 1.098 41.910 40.800 0.020 0.000 1.647 15 D HN 0.003 nan 8.370 nan 0.000 0.486 16 D N 1.035 121.430 120.400 -0.008 0.000 2.585 16 D HA 0.590 5.230 4.640 0.000 0.000 0.254 16 D C 0.491 176.804 176.300 0.021 0.000 1.067 16 D CA 0.303 54.305 54.000 0.004 0.000 1.090 16 D CB 1.741 42.538 40.800 -0.005 0.000 1.408 16 D HN 0.768 nan 8.370 nan 0.000 0.554 17 G N -0.248 108.571 108.800 0.031 0.000 2.909 17 G HA2 -0.155 3.805 3.960 0.000 0.000 0.385 17 G HA3 -0.155 3.805 3.960 0.000 0.000 0.385 17 G C -0.676 174.261 174.900 0.062 0.000 1.436 17 G CA -0.349 44.786 45.100 0.059 0.000 0.949 17 G HN 0.312 nan 8.290 nan 0.000 0.556 18 L N -0.442 120.834 121.223 0.088 0.000 2.319 18 L HA 0.611 4.951 4.340 0.000 0.000 0.267 18 L C 1.073 178.020 176.870 0.127 0.000 1.011 18 L CA -0.634 54.236 54.840 0.051 0.000 0.818 18 L CB 0.905 42.940 42.059 -0.040 0.000 1.316 18 L HN 0.701 nan 8.230 nan 0.000 0.432 19 T N 0.934 115.536 114.554 0.081 0.000 2.899 19 T HA 0.282 4.632 4.350 0.000 0.000 0.295 19 T C 1.432 176.151 174.700 0.031 0.000 1.033 19 T CA 0.289 62.465 62.100 0.128 0.000 1.084 19 T CB 1.433 70.355 68.868 0.090 0.000 0.979 19 T HN 0.738 nan 8.240 nan 0.000 0.532 20 A N 1.848 124.715 122.820 0.078 0.000 1.948 20 A HA -0.166 4.154 4.320 0.000 0.000 0.220 20 A C 2.253 179.662 177.584 -0.291 0.000 1.177 20 A CA 1.495 53.414 52.037 -0.196 0.000 0.636 20 A CB -0.593 18.384 19.000 -0.038 0.000 0.815 20 A HN 0.838 nan 8.150 nan 0.000 0.449 21 Q N -0.212 119.525 119.800 -0.105 0.000 1.941 21 Q HA -0.239 4.101 4.340 0.000 0.000 0.201 21 Q C 2.331 178.231 176.000 -0.166 0.000 0.982 21 Q CA 1.944 57.697 55.803 -0.084 0.000 0.839 21 Q CB -0.409 28.406 28.738 0.128 0.000 0.904 21 Q HN 0.926 nan 8.270 nan 0.000 0.427 22 Q N 0.170 119.906 119.800 -0.106 0.000 2.528 22 Q HA -0.179 4.161 4.340 0.000 0.000 0.217 22 Q C 1.645 177.502 176.000 -0.238 0.000 0.988 22 Q CA 1.184 56.913 55.803 -0.124 0.000 0.900 22 Q CB -0.205 28.490 28.738 -0.071 0.000 0.947 22 Q HN 0.311 nan 8.270 nan 0.000 0.502 23 L N -2.167 118.812 121.223 -0.408 0.000 2.685 23 L HA 0.295 4.635 4.340 0.000 0.000 0.235 23 L C 0.837 177.149 176.870 -0.931 0.000 1.070 23 L CA 0.623 55.056 54.840 -0.678 0.000 0.888 23 L CB 0.527 42.030 42.059 -0.926 0.000 1.203 23 L HN 0.013 nan 8.230 nan 0.000 0.499 24 F N -0.848 118.731 119.950 -0.617 0.000 2.678 24 F HA 0.350 4.877 4.527 0.000 0.000 0.305 24 F C 1.240 176.784 175.800 -0.428 0.000 1.090 24 F CA -0.083 57.525 58.000 -0.654 0.000 1.272 24 F CB -0.174 38.170 39.000 -1.093 0.000 1.060 24 F HN 0.101 nan 8.300 nan 0.000 0.576 25 N N -0.442 118.147 118.700 -0.184 0.000 2.328 25 N HA 0.276 5.016 4.740 0.000 0.000 0.247 25 N C -1.367 174.118 175.510 -0.043 0.000 1.165 25 N CA 0.108 53.140 53.050 -0.030 0.000 0.873 25 N CB 0.283 38.802 38.487 0.054 0.000 1.125 25 N HN -0.021 nan 8.380 nan 0.000 0.513 26 C N -0.146 119.102 119.300 -0.087 0.000 2.789 26 C HA 0.426 4.886 4.460 0.000 0.000 0.367 26 C C 1.044 175.987 174.990 -0.077 0.000 1.062 26 C CA -1.148 57.827 59.018 -0.073 0.000 1.297 26 C CB 0.432 28.122 27.740 -0.084 0.000 1.794 26 C HN 0.514 nan 8.230 nan 0.000 0.474 27 G N 3.372 112.143 108.800 -0.049 0.000 2.471 27 G HA2 -0.240 3.721 3.960 0.000 0.000 0.301 27 G HA3 -0.240 3.721 3.960 0.000 0.000 0.301 27 G C 0.425 175.291 174.900 -0.057 0.000 0.902 27 G CA 1.220 46.294 45.100 -0.044 0.000 1.002 27 G HN 0.852 nan 8.290 nan 0.000 0.509 28 D N 0.294 120.653 120.400 -0.069 0.000 2.458 28 D HA 0.259 4.899 4.640 0.000 0.000 0.252 28 D C 1.844 178.119 176.300 -0.043 0.000 1.221 28 D CA 1.330 55.279 54.000 -0.083 0.000 0.985 28 D CB -0.358 40.352 40.800 -0.151 0.000 1.050 28 D HN 1.174 nan 8.370 nan 0.000 0.411 29 G N 1.327 110.114 108.800 -0.022 0.000 2.325 29 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 29 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 29 G C -0.116 174.790 174.900 0.011 0.000 1.108 29 G CA -0.063 45.034 45.100 -0.004 0.000 0.881 29 G HN 0.174 nan 8.290 nan 0.000 0.494 30 L N 1.083 122.326 121.223 0.033 0.000 2.326 30 L HA 0.581 4.921 4.340 0.000 0.000 0.278 30 L C 1.151 178.098 176.870 0.128 0.000 1.092 30 L CA -0.545 54.351 54.840 0.092 0.000 0.810 30 L CB 1.032 43.147 42.059 0.093 0.000 1.153 30 L HN 0.324 nan 8.230 nan 0.000 0.439 31 T N -1.292 113.343 114.554 0.135 0.000 2.897 31 T HA 0.226 4.576 4.350 0.000 0.000 0.278 31 T C 0.934 175.762 174.700 0.212 0.000 0.981 31 T CA -0.574 61.552 62.100 0.044 0.000 0.973 31 T CB 0.742 69.606 68.868 -0.006 0.000 1.092 31 T HN 0.273 nan 8.240 nan 0.000 0.543 32 Y N 0.853 121.170 120.300 0.027 0.000 2.384 32 Y HA -0.054 4.496 4.550 0.000 0.000 0.289 32 Y C 2.187 177.908 175.900 -0.299 0.000 1.152 32 Y CA 0.579 58.577 58.100 -0.170 0.000 1.258 32 Y CB -0.792 37.322 38.460 -0.576 0.000 0.979 32 Y HN 0.526 nan 8.280 nan 0.000 0.549 33 N N -0.528 118.183 118.700 0.018 0.000 2.336 33 N HA -0.056 4.684 4.740 0.000 0.000 0.189 33 N C 0.478 176.019 175.510 0.052 0.000 1.113 33 N CA 0.413 53.469 53.050 0.010 0.000 0.858 33 N CB 0.071 38.600 38.487 0.069 0.000 0.970 33 N HN 0.390 nan 8.380 nan 0.000 0.471 34 D N 0.298 120.801 120.400 0.173 0.000 2.340 34 D HA 0.053 4.693 4.640 0.000 0.000 0.220 34 D C -0.000 176.509 176.300 0.349 0.000 1.039 34 D CA 0.311 54.452 54.000 0.235 0.000 0.866 34 D CB 0.288 41.229 40.800 0.235 0.000 0.913 34 D HN 0.241 nan 8.370 nan 0.000 0.523 35 F N -1.282 118.738 119.950 0.117 0.000 2.741 35 F HA 0.567 5.094 4.527 0.000 0.000 0.313 35 F C -1.644 174.259 175.800 0.171 0.000 1.153 35 F CA -1.347 56.736 58.000 0.138 0.000 0.931 35 F CB 0.873 39.980 39.000 0.179 0.000 1.335 35 F HN -0.379 nan 8.300 nan 0.000 0.460 36 L N 1.257 122.597 121.223 0.195 0.000 2.277 36 L HA 0.657 4.997 4.340 0.000 0.000 0.254 36 L C -1.117 175.862 176.870 0.180 0.000 1.044 36 L CA -1.121 53.755 54.840 0.061 0.000 0.842 36 L CB 2.642 44.720 42.059 0.031 0.000 1.422 36 L HN 0.629 nan 8.230 nan 0.000 0.422 37 I N 2.100 122.680 120.570 0.017 0.000 2.420 37 I HA 0.201 4.371 4.170 0.000 0.000 0.282 37 I C -0.876 175.174 176.117 -0.111 0.000 1.019 37 I CA -0.844 60.386 61.300 -0.117 0.000 1.130 37 I CB 1.611 39.480 38.000 -0.218 0.000 1.262 37 I HN 0.211 nan 8.210 nan 0.000 0.454 38 L N 9.109 130.278 121.223 -0.091 0.000 2.578 38 L HA 0.097 4.437 4.340 0.000 0.000 0.279 38 L C -1.567 175.252 176.870 -0.085 0.000 1.227 38 L CA -0.921 53.881 54.840 -0.064 0.000 0.900 38 L CB -0.755 41.281 42.059 -0.039 0.000 1.144 38 L HN 0.391 nan 8.230 nan 0.000 0.496 39 P HA 0.201 nan 4.420 nan 0.000 0.272 39 P C -0.082 177.192 177.300 -0.044 0.000 1.230 39 P CA -0.271 62.787 63.100 -0.070 0.000 0.788 39 P CB 1.195 32.854 31.700 -0.069 0.000 0.949 40 G N 0.508 109.286 108.800 -0.037 0.000 3.194 40 G HA2 0.316 4.276 3.960 0.000 0.000 0.160 40 G HA3 0.316 4.276 3.960 0.000 0.000 0.160 40 G C -1.518 173.420 174.900 0.064 0.000 1.267 40 G CA -0.219 44.890 45.100 0.015 0.000 0.962 40 G HN 0.523 nan 8.290 nan 0.000 0.612 41 Y N 0.620 120.887 120.300 -0.054 0.000 2.328 41 Y HA 0.657 5.207 4.550 -0.000 0.000 0.337 41 Y C -0.246 175.583 175.900 -0.118 0.000 0.966 41 Y CA -1.591 56.469 58.100 -0.067 0.000 1.136 41 Y CB 0.838 39.279 38.460 -0.032 0.000 1.170 41 Y HN 0.248 nan 8.280 nan 0.000 0.470 42 I N 6.415 126.498 120.570 -0.812 0.000 2.396 42 I HA 0.266 4.437 4.170 0.000 0.000 0.292 42 I C -0.550 174.850 176.117 -1.195 0.000 0.999 42 I CA -0.268 60.466 61.300 -0.943 0.000 1.310 42 I CB 1.387 38.998 38.000 -0.650 0.000 1.404 42 I HN 0.677 nan 8.210 nan 0.000 0.496 43 D N 6.537 126.354 120.400 -0.972 0.000 3.404 43 D HA 0.201 4.841 4.640 0.000 0.000 0.329 43 D C -0.787 175.479 176.300 -0.057 0.000 1.421 43 D CA -0.157 53.581 54.000 -0.438 0.000 0.742 43 D CB -0.015 40.672 40.800 -0.188 0.000 1.290 43 D HN 0.408 nan 8.370 nan 0.000 0.600 44 F N -1.987 117.885 119.950 -0.130 0.000 2.843 44 F HA 0.467 4.994 4.527 -0.000 0.000 0.323 44 F C -0.770 174.994 175.800 -0.061 0.000 1.142 44 F CA -1.186 56.770 58.000 -0.073 0.000 0.925 44 F CB 0.267 39.233 39.000 -0.058 0.000 1.277 44 F HN -0.112 nan 8.300 nan 0.000 0.446 45 T N -0.756 113.902 114.554 0.173 0.000 2.913 45 T HA 0.616 4.966 4.350 0.000 0.000 0.287 45 T C 1.007 175.814 174.700 0.178 0.000 1.008 45 T CA -0.171 61.983 62.100 0.089 0.000 1.067 45 T CB 1.602 70.502 68.868 0.053 0.000 0.996 45 T HN 1.368 nan 8.240 nan 0.000 0.513 46 A N 1.982 124.868 122.820 0.110 0.000 1.948 46 A HA -0.154 4.166 4.320 0.000 0.000 0.220 46 A C 1.884 179.526 177.584 0.097 0.000 1.177 46 A CA 2.069 54.184 52.037 0.130 0.000 0.636 46 A CB -1.270 17.797 19.000 0.112 0.000 0.815 46 A HN 1.031 nan 8.150 nan 0.000 0.449 47 D N -0.093 120.345 120.400 0.062 0.000 2.265 47 D HA -0.213 4.427 4.640 0.000 0.000 0.208 47 D C 1.580 177.901 176.300 0.036 0.000 0.977 47 D CA 1.484 55.505 54.000 0.035 0.000 0.871 47 D CB -0.669 40.143 40.800 0.020 0.000 0.925 47 D HN 0.679 nan 8.370 nan 0.000 0.485 48 Q N 0.092 119.929 119.800 0.061 0.000 2.444 48 Q HA 0.122 4.462 4.340 0.000 0.000 0.206 48 Q C 0.018 176.011 176.000 -0.012 0.000 0.948 48 Q CA 0.006 55.822 55.803 0.022 0.000 0.946 48 Q CB 0.704 29.459 28.738 0.028 0.000 1.027 48 Q HN 0.198 nan 8.270 nan 0.000 0.513 49 V N 3.032 122.965 119.914 0.032 0.000 2.381 49 V HA -0.018 4.102 4.120 0.000 0.000 0.257 49 V C -0.158 175.930 176.094 -0.010 0.000 1.057 49 V CA -0.263 62.045 62.300 0.014 0.000 1.013 49 V CB 0.147 32.012 31.823 0.069 0.000 1.069 49 V HN 0.159 nan 8.190 nan 0.000 0.484 50 D N 4.754 125.133 120.400 -0.034 0.000 2.346 50 D HA 0.098 4.738 4.640 0.000 0.000 0.260 50 D C 0.759 177.048 176.300 -0.018 0.000 1.252 50 D CA 0.161 54.144 54.000 -0.028 0.000 0.895 50 D CB 0.766 41.542 40.800 -0.040 0.000 1.097 50 D HN 0.463 nan 8.370 nan 0.000 0.489 51 L N 3.141 124.357 121.223 -0.012 0.000 2.628 51 L HA 0.117 4.457 4.340 0.000 0.000 0.229 51 L C 0.601 177.468 176.870 -0.004 0.000 1.137 51 L CA -0.160 54.674 54.840 -0.010 0.000 0.909 51 L CB -0.319 41.731 42.059 -0.014 0.000 1.137 51 L HN 0.366 nan 8.230 nan 0.000 0.470 52 T N 0.712 115.264 114.554 -0.003 0.000 2.800 52 T HA 0.000 4.350 4.350 0.000 0.000 0.283 52 T C 0.478 175.182 174.700 0.007 0.000 0.999 52 T CA 0.594 62.696 62.100 0.002 0.000 1.176 52 T CB 0.349 69.217 68.868 -0.000 0.000 0.973 52 T HN 0.141 nan 8.240 nan 0.000 0.519 53 S N 1.397 117.104 115.700 0.013 0.000 2.599 53 S HA 0.726 5.196 4.470 0.000 0.000 0.294 53 S C -0.247 174.368 174.600 0.025 0.000 1.094 53 S CA -0.904 57.307 58.200 0.019 0.000 0.931 53 S CB 1.833 65.046 63.200 0.021 0.000 1.093 53 S HN 0.876 nan 8.310 nan 0.000 0.488 54 A N 1.657 124.494 122.820 0.029 0.000 2.253 54 A HA 0.556 4.876 4.320 0.000 0.000 0.316 54 A C 0.558 178.167 177.584 0.043 0.000 1.327 54 A CA -0.457 51.599 52.037 0.032 0.000 0.917 54 A CB 0.109 19.126 19.000 0.028 0.000 1.162 54 A HN 0.790 nan 8.150 nan 0.000 0.535 55 L N 3.266 124.521 121.223 0.053 0.000 2.068 55 L HA 0.122 4.462 4.340 0.000 0.000 0.204 55 L C 1.367 178.281 176.870 0.072 0.000 1.076 55 L CA 2.525 57.411 54.840 0.076 0.000 0.753 55 L CB -0.039 42.085 42.059 0.109 0.000 0.910 55 L HN 0.856 nan 8.230 nan 0.000 0.439 56 T N -5.640 108.951 114.554 0.062 0.000 2.778 56 T HA 0.267 4.617 4.350 0.000 0.000 0.293 56 T C 0.758 175.484 174.700 0.042 0.000 1.144 56 T CA -0.544 61.590 62.100 0.056 0.000 1.010 56 T CB 1.173 70.081 68.868 0.066 0.000 1.325 56 T HN 0.013 nan 8.240 nan 0.000 0.515 57 K N 0.408 120.831 120.400 0.039 0.000 2.020 57 K HA -0.087 4.233 4.320 0.000 0.000 0.212 57 K C 2.082 178.697 176.600 0.026 0.000 1.050 57 K CA 1.779 58.085 56.287 0.031 0.000 0.929 57 K CB -0.152 32.367 32.500 0.031 0.000 0.714 57 K HN 0.497 nan 8.250 nan 0.000 0.443 58 K N 0.013 120.430 120.400 0.028 0.000 2.323 58 K HA 0.146 4.467 4.320 0.000 0.000 0.197 58 K C 0.627 177.240 176.600 0.022 0.000 1.043 58 K CA 0.258 56.559 56.287 0.023 0.000 0.997 58 K CB 0.367 32.881 32.500 0.022 0.000 0.807 58 K HN 0.106 nan 8.250 nan 0.000 0.497 59 I N 2.004 122.590 120.570 0.027 0.000 2.365 59 I HA 0.099 4.269 4.170 0.000 0.000 0.291 59 I C -0.320 175.814 176.117 0.028 0.000 1.004 59 I CA -0.074 61.241 61.300 0.025 0.000 1.311 59 I CB 1.605 39.623 38.000 0.030 0.000 1.401 59 I HN -0.105 nan 8.210 nan 0.000 0.491 60 T N 6.872 121.439 114.554 0.022 0.000 2.921 60 T HA 0.562 4.912 4.350 0.000 0.000 0.297 60 T C -0.213 174.498 174.700 0.020 0.000 1.013 60 T CA -0.575 61.538 62.100 0.022 0.000 0.990 60 T CB 1.603 70.481 68.868 0.016 0.000 1.023 60 T HN 0.277 nan 8.240 nan 0.000 0.447 61 L N 1.907 123.144 121.223 0.023 0.000 2.365 61 L HA 0.610 4.950 4.340 0.000 0.000 0.267 61 L C 1.381 178.261 176.870 0.016 0.000 1.033 61 L CA -1.180 53.672 54.840 0.020 0.000 0.802 61 L CB 0.707 42.781 42.059 0.026 0.000 1.267 61 L HN 0.379 nan 8.230 nan 0.000 0.457 62 K N 0.121 120.530 120.400 0.015 0.000 2.243 62 K HA 0.050 4.370 4.320 0.000 0.000 0.201 62 K C 0.707 177.312 176.600 0.008 0.000 1.051 62 K CA 0.644 56.938 56.287 0.012 0.000 0.970 62 K CB 0.119 32.629 32.500 0.017 0.000 0.755 62 K HN 0.885 nan 8.250 nan 0.000 0.465 63 T N -2.183 112.376 114.554 0.008 0.000 2.907 63 T HA 0.388 4.738 4.350 0.000 0.000 0.290 63 T C -2.528 172.176 174.700 0.007 0.000 1.066 63 T CA -1.760 60.340 62.100 0.000 0.000 1.012 63 T CB 2.756 71.620 68.868 -0.008 0.000 1.184 63 T HN -0.199 nan 8.240 nan 0.000 0.522 64 P HA 0.283 nan 4.420 nan 0.000 0.262 64 P C 0.097 177.406 177.300 0.015 0.000 1.304 64 P CA -0.235 62.871 63.100 0.011 0.000 0.859 64 P CB 0.094 31.796 31.700 0.003 0.000 1.310 65 L N 0.588 121.816 121.223 0.008 0.000 2.380 65 L HA 0.326 4.666 4.340 0.000 0.000 0.273 65 L C 0.100 176.999 176.870 0.048 0.000 1.138 65 L CA -0.402 54.446 54.840 0.014 0.000 0.832 65 L CB 1.027 43.080 42.059 -0.011 0.000 1.124 65 L HN -0.249 nan 8.230 nan 0.000 0.454 66 V N 1.333 121.286 119.914 0.065 0.000 2.668 66 V HA 0.267 4.387 4.120 0.000 0.000 0.304 66 V C -0.091 176.068 176.094 0.110 0.000 1.071 66 V CA -0.720 61.650 62.300 0.117 0.000 0.894 66 V CB 1.934 33.828 31.823 0.118 0.000 1.008 66 V HN 0.876 nan 8.190 nan 0.000 0.425 67 S N 2.657 118.446 115.700 0.147 0.000 2.586 67 S HA 0.589 5.059 4.470 0.000 0.000 0.274 67 S C 0.150 174.834 174.600 0.140 0.000 1.281 67 S CA -0.384 57.891 58.200 0.124 0.000 1.035 67 S CB 1.665 64.930 63.200 0.108 0.000 0.962 67 S HN 0.902 nan 8.310 nan 0.000 0.512 68 S N 1.978 117.729 115.700 0.085 0.000 2.576 68 S HA 0.325 4.795 4.470 0.000 0.000 0.276 68 S C -2.386 172.284 174.600 0.117 0.000 1.339 68 S CA -1.429 56.808 58.200 0.063 0.000 1.039 68 S CB -0.061 63.162 63.200 0.038 0.000 0.902 68 S HN 0.606 nan 8.310 nan 0.000 0.516 69 P HA 0.169 nan 4.420 nan 0.000 0.238 69 P C -0.815 176.619 177.300 0.222 0.000 1.714 69 P CA 0.409 63.624 63.100 0.191 0.000 0.908 69 P CB -0.309 31.459 31.700 0.113 0.000 1.893 70 M N 0.460 120.159 119.600 0.165 0.000 2.336 70 M HA 0.161 4.641 4.480 0.000 0.000 0.342 70 M C 1.124 177.411 176.300 -0.021 0.000 1.128 70 M CA -0.558 54.820 55.300 0.130 0.000 1.016 70 M CB 1.421 34.054 32.600 0.055 0.000 1.665 70 M HN -0.101 nan 8.290 nan 0.000 0.445 71 D N -0.674 119.621 120.400 -0.174 0.000 2.389 71 D HA -0.160 4.480 4.640 0.000 0.000 0.221 71 D C 1.293 177.472 176.300 -0.203 0.000 0.974 71 D CA 1.315 54.910 54.000 -0.674 0.000 0.923 71 D CB -0.037 40.499 40.800 -0.440 0.000 0.892 71 D HN 0.628 nan 8.370 nan 0.000 0.518 72 T N -1.934 112.566 114.554 -0.090 0.000 2.985 72 T HA 0.194 4.544 4.350 0.000 0.000 0.254 72 T C 1.287 175.918 174.700 -0.115 0.000 1.021 72 T CA 0.330 62.360 62.100 -0.117 0.000 0.957 72 T CB 0.114 68.801 68.868 -0.302 0.000 1.047 72 T HN 0.052 nan 8.240 nan 0.000 0.511 73 V N 0.558 120.416 119.914 -0.094 0.000 2.602 73 V HA 0.296 4.416 4.120 0.000 0.000 0.235 73 V C 1.007 177.117 176.094 0.027 0.000 1.087 73 V CA 0.633 62.910 62.300 -0.039 0.000 1.117 73 V CB 0.162 31.965 31.823 -0.035 0.000 0.820 73 V HN 0.328 nan 8.190 nan 0.000 0.490 74 T N 1.037 115.637 114.554 0.076 0.000 2.797 74 T HA 0.693 5.043 4.350 0.000 0.000 0.279 74 T C -0.642 174.164 174.700 0.176 0.000 0.991 74 T CA -0.122 62.046 62.100 0.114 0.000 0.979 74 T CB 2.393 71.342 68.868 0.136 0.000 0.943 74 T HN 0.426 nan 8.240 nan 0.000 0.444 75 E N 0.439 120.710 120.200 0.118 0.000 2.447 75 E HA 0.652 5.002 4.350 0.000 0.000 0.279 75 E C 0.987 177.605 176.600 0.030 0.000 1.053 75 E CA -0.408 56.061 56.400 0.115 0.000 0.840 75 E CB 0.787 30.577 29.700 0.151 0.000 1.409 75 E HN 0.458 nan 8.360 nan 0.000 0.461 76 A N 0.684 123.500 122.820 -0.008 0.000 1.944 76 A HA -0.289 4.031 4.320 0.000 0.000 0.222 76 A C 1.846 179.403 177.584 -0.044 0.000 1.237 76 A CA 2.928 54.938 52.037 -0.045 0.000 0.668 76 A CB -1.689 17.274 19.000 -0.062 0.000 0.830 76 A HN 0.657 nan 8.150 nan 0.000 0.471 77 G N -1.161 107.630 108.800 -0.015 0.000 2.484 77 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 77 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 77 G C 1.519 176.392 174.900 -0.045 0.000 1.219 77 G CA 1.857 46.943 45.100 -0.023 0.000 0.791 77 G HN 0.553 nan 8.290 nan 0.000 0.550 78 M N 1.888 121.477 119.600 -0.018 0.000 2.088 78 M HA -0.068 4.412 4.480 0.000 0.000 0.256 78 M C 2.631 178.903 176.300 -0.046 0.000 1.071 78 M CA 2.018 57.307 55.300 -0.019 0.000 1.097 78 M CB -0.796 31.813 32.600 0.015 0.000 1.315 78 M HN 0.273 nan 8.290 nan 0.000 0.406 79 A N 0.092 122.882 122.820 -0.049 0.000 1.883 79 A HA -0.172 4.148 4.320 0.000 0.000 0.217 79 A C 2.248 179.754 177.584 -0.129 0.000 1.186 79 A CA 2.260 54.251 52.037 -0.077 0.000 0.624 79 A CB -1.233 17.714 19.000 -0.089 0.000 0.822 79 A HN 0.669 nan 8.150 nan 0.000 0.444 80 I N -0.328 120.136 120.570 -0.177 0.000 2.127 80 I HA -0.338 3.832 4.170 0.000 0.000 0.241 80 I C 3.039 178.986 176.117 -0.283 0.000 1.075 80 I CA 1.312 62.431 61.300 -0.302 0.000 1.334 80 I CB -0.533 37.180 38.000 -0.478 0.000 1.040 80 I HN 0.384 nan 8.210 nan 0.000 0.405 81 A N 0.242 122.934 122.820 -0.213 0.000 1.883 81 A HA -0.294 4.026 4.320 0.000 0.000 0.217 81 A C 2.286 179.748 177.584 -0.202 0.000 1.186 81 A CA 2.087 53.992 52.037 -0.220 0.000 0.624 81 A CB -0.690 18.153 19.000 -0.262 0.000 0.822 81 A HN 0.377 nan 8.150 nan 0.000 0.444 82 M N 0.132 119.650 119.600 -0.137 0.000 2.106 82 M HA -0.158 4.322 4.480 0.000 0.000 0.259 82 M C 2.158 178.420 176.300 -0.063 0.000 1.068 82 M CA 1.800 57.054 55.300 -0.077 0.000 1.100 82 M CB -0.688 31.891 32.600 -0.035 0.000 1.351 82 M HN 0.428 nan 8.290 nan 0.000 0.404 83 A N -0.832 121.934 122.820 -0.091 0.000 1.897 83 A HA -0.052 4.268 4.320 0.000 0.000 0.215 83 A C 2.159 179.711 177.584 -0.053 0.000 1.181 83 A CA 1.346 53.338 52.037 -0.075 0.000 0.620 83 A CB -0.921 18.017 19.000 -0.104 0.000 0.821 83 A HN 0.530 nan 8.150 nan 0.000 0.443 84 L N 0.140 121.305 121.223 -0.096 0.000 2.131 84 L HA -0.131 4.210 4.340 0.000 0.000 0.210 84 L C 2.474 179.469 176.870 0.207 0.000 1.092 84 L CA 1.675 56.483 54.840 -0.054 0.000 0.759 84 L CB -0.569 41.276 42.059 -0.356 0.000 0.903 84 L HN 0.603 nan 8.230 nan 0.000 0.435 85 T N -3.575 111.054 114.554 0.125 0.000 3.219 85 T HA 0.305 4.655 4.350 0.000 0.000 0.249 85 T C 1.298 176.038 174.700 0.067 0.000 1.099 85 T CA 0.380 62.556 62.100 0.128 0.000 0.988 85 T CB 0.428 69.313 68.868 0.028 0.000 0.999 85 T HN 0.487 nan 8.240 nan 0.000 0.550 86 G N -0.440 108.393 108.800 0.054 0.000 2.179 86 G HA2 -0.040 3.920 3.960 0.000 0.000 0.220 86 G HA3 -0.040 3.920 3.960 0.000 0.000 0.220 86 G C 0.466 175.375 174.900 0.017 0.000 0.990 86 G CA -0.204 44.915 45.100 0.032 0.000 0.646 86 G HN 0.972 nan 8.290 nan 0.000 0.517 87 G N -0.798 108.007 108.800 0.009 0.000 3.310 87 G HA2 0.830 4.790 3.960 0.000 0.000 0.176 87 G HA3 0.830 4.790 3.960 0.000 0.000 0.176 87 G C -0.324 174.584 174.900 0.012 0.000 1.307 87 G CA -0.104 45.005 45.100 0.016 0.000 0.935 87 G HN 1.327 nan 8.290 nan 0.000 0.628 88 I N -1.625 118.961 120.570 0.027 0.000 2.763 88 I HA 0.553 4.723 4.170 0.000 0.000 0.292 88 I C -0.699 175.447 176.117 0.049 0.000 1.610 88 I CA -0.652 60.648 61.300 0.001 0.000 1.002 88 I CB 1.703 39.708 38.000 0.008 0.000 1.416 88 I HN 0.860 nan 8.210 nan 0.000 0.479 89 G N 3.990 112.770 108.800 -0.033 0.000 2.600 89 G HA2 0.754 4.714 3.960 0.000 0.000 0.303 89 G HA3 0.754 4.714 3.960 0.000 0.000 0.303 89 G C -2.054 172.817 174.900 -0.048 0.000 1.253 89 G CA -0.439 44.695 45.100 0.056 0.000 0.974 89 G HN 0.329 nan 8.290 nan 0.000 0.483 90 F N 0.911 120.861 119.950 0.000 0.000 2.496 90 F HA 0.368 4.895 4.527 0.000 0.000 0.341 90 F C 0.180 175.988 175.800 0.013 0.000 1.134 90 F CA -0.987 57.009 58.000 -0.006 0.000 0.968 90 F CB 1.733 40.729 39.000 -0.007 0.000 1.205 90 F HN 0.094 nan 8.300 nan 0.000 0.436 91 I N 4.712 125.316 120.570 0.057 0.000 2.598 91 I HA -0.015 4.155 4.170 0.000 0.000 0.284 91 I C 1.113 177.269 176.117 0.064 0.000 1.140 91 I CA -0.066 61.261 61.300 0.045 0.000 1.420 91 I CB -0.423 37.540 38.000 -0.061 0.000 1.387 91 I HN 0.625 nan 8.210 nan 0.000 0.553 92 H N 7.103 126.240 119.070 0.111 0.000 2.654 92 H HA 0.096 4.652 4.556 0.000 0.000 0.376 92 H C -0.295 175.162 175.328 0.214 0.000 1.503 92 H CA -0.053 56.087 56.048 0.153 0.000 1.464 92 H CB 0.189 30.067 29.762 0.193 0.000 1.565 92 H HN 0.772 nan 8.280 nan 0.000 0.614 93 H N -1.165 117.909 119.070 0.008 0.000 2.591 93 H HA 0.305 4.861 4.556 0.000 0.000 0.241 93 H C -0.743 174.636 175.328 0.085 0.000 1.292 93 H CA -0.573 55.449 56.048 -0.044 0.000 1.022 93 H CB -0.660 29.112 29.762 0.016 0.000 1.875 93 H HN 0.649 nan 8.280 nan 0.000 0.570 94 N N 2.037 120.926 118.700 0.315 0.000 3.114 94 N HA 0.337 5.077 4.740 0.000 0.000 0.289 94 N C -1.295 174.351 175.510 0.226 0.000 1.519 94 N CA -0.303 52.905 53.050 0.262 0.000 1.026 94 N CB 0.405 39.098 38.487 0.343 0.000 1.306 94 N HN 0.598 nan 8.380 nan 0.000 0.495 95 C N -0.849 118.515 119.300 0.107 0.000 3.249 95 C HA 0.304 4.764 4.460 0.000 0.000 0.358 95 C C 0.402 175.443 174.990 0.085 0.000 1.187 95 C CA -1.286 57.800 59.018 0.113 0.000 1.170 95 C CB 0.217 28.074 27.740 0.195 0.000 1.478 95 C HN 0.470 nan 8.230 nan 0.000 0.508 96 T N -1.128 113.477 114.554 0.086 0.000 2.946 96 T HA 0.241 4.592 4.350 0.000 0.000 0.312 96 T C -1.386 173.373 174.700 0.098 0.000 1.066 96 T CA 0.339 62.492 62.100 0.088 0.000 1.138 96 T CB 0.008 68.931 68.868 0.091 0.000 1.014 96 T HN 0.652 nan 8.240 nan 0.000 0.544 97 P HA -0.155 nan 4.420 nan 0.000 0.218 97 P C 1.259 178.554 177.300 -0.007 0.000 1.150 97 P CA 1.270 64.381 63.100 0.017 0.000 0.841 97 P CB 0.065 31.763 31.700 -0.005 0.000 0.784 98 E N -1.597 118.636 120.200 0.055 0.000 2.031 98 E HA -0.156 4.194 4.350 0.000 0.000 0.193 98 E C 1.744 178.398 176.600 0.090 0.000 0.994 98 E CA 1.046 57.484 56.400 0.062 0.000 0.800 98 E CB -1.225 28.543 29.700 0.114 0.000 0.752 98 E HN 0.200 nan 8.360 nan 0.000 0.447 99 F N 1.453 121.396 119.950 -0.012 0.000 2.234 99 F HA -0.133 4.394 4.527 0.000 0.000 0.299 99 F C 2.335 178.115 175.800 -0.034 0.000 1.087 99 F CA 1.397 59.390 58.000 -0.013 0.000 1.340 99 F CB 0.010 39.011 39.000 0.002 0.000 1.031 99 F HN 0.023 nan 8.300 nan 0.000 0.500 100 Q N -0.043 119.757 119.800 0.000 0.000 2.020 100 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 100 Q C 2.307 178.217 176.000 -0.149 0.000 0.974 100 Q CA 1.371 57.110 55.803 -0.107 0.000 0.829 100 Q CB -0.350 28.346 28.738 -0.069 0.000 0.894 100 Q HN 0.379 nan 8.270 nan 0.000 0.433 101 A N 0.954 123.704 122.820 -0.117 0.000 2.125 101 A HA -0.199 4.121 4.320 0.000 0.000 0.219 101 A C 1.675 179.177 177.584 -0.137 0.000 1.156 101 A CA 1.632 53.594 52.037 -0.125 0.000 0.671 101 A CB -0.663 18.264 19.000 -0.122 0.000 0.794 101 A HN 0.512 nan 8.150 nan 0.000 0.459 102 N N -0.059 118.536 118.700 -0.174 0.000 2.207 102 N HA -0.119 4.621 4.740 0.000 0.000 0.182 102 N C 1.554 176.918 175.510 -0.243 0.000 1.020 102 N CA 1.421 54.349 53.050 -0.204 0.000 0.858 102 N CB -0.188 38.139 38.487 -0.268 0.000 0.991 102 N HN 0.349 nan 8.380 nan 0.000 0.427 103 E N 0.163 120.170 120.200 -0.321 0.000 2.160 103 E HA -0.105 4.245 4.350 0.000 0.000 0.195 103 E C 2.070 178.572 176.600 -0.162 0.000 0.991 103 E CA 0.665 56.907 56.400 -0.262 0.000 0.810 103 E CB -0.409 29.137 29.700 -0.257 0.000 0.742 103 E HN 0.261 nan 8.360 nan 0.000 0.466 104 V N 1.480 121.304 119.914 -0.150 0.000 2.261 104 V HA -0.265 3.855 4.120 0.000 0.000 0.246 104 V C 2.451 178.487 176.094 -0.097 0.000 1.047 104 V CA 1.880 64.106 62.300 -0.123 0.000 1.015 104 V CB -0.521 31.228 31.823 -0.123 0.000 0.642 104 V HN 0.193 nan 8.190 nan 0.000 0.446 105 R N 0.308 120.753 120.500 -0.093 0.000 2.080 105 R HA -0.207 4.133 4.340 0.000 0.000 0.236 105 R C 2.420 178.695 176.300 -0.042 0.000 1.137 105 R CA 1.797 57.859 56.100 -0.063 0.000 0.943 105 R CB -0.474 29.788 30.300 -0.063 0.000 0.846 105 R HN 0.508 nan 8.270 nan 0.000 0.431 106 K N 0.147 120.514 120.400 -0.055 0.000 2.127 106 K HA -0.172 4.148 4.320 0.000 0.000 0.208 106 K C 2.037 178.655 176.600 0.030 0.000 1.047 106 K CA 1.712 57.989 56.287 -0.017 0.000 0.927 106 K CB -0.128 32.345 32.500 -0.045 0.000 0.716 106 K HN 0.069 nan 8.250 nan 0.000 0.450 107 V N 1.123 121.029 119.914 -0.012 0.000 2.379 107 V HA -0.121 3.999 4.120 0.000 0.000 0.243 107 V C 1.888 177.990 176.094 0.014 0.000 1.035 107 V CA 1.235 63.528 62.300 -0.012 0.000 1.035 107 V CB -0.244 31.532 31.823 -0.078 0.000 0.673 107 V HN 0.137 nan 8.190 nan 0.000 0.457 108 K N 0.441 120.831 120.400 -0.016 0.000 2.360 108 K HA -0.076 4.244 4.320 0.000 0.000 0.201 108 K C 1.906 178.519 176.600 0.022 0.000 1.046 108 K CA 0.885 57.166 56.287 -0.010 0.000 0.945 108 K CB -0.151 32.329 32.500 -0.033 0.000 0.750 108 K HN 0.351 nan 8.250 nan 0.000 0.464 109 K N -0.443 119.981 120.400 0.040 0.000 2.276 109 K HA -0.003 4.317 4.320 0.000 0.000 0.198 109 K C 0.426 177.076 176.600 0.082 0.000 1.052 109 K CA -0.174 56.140 56.287 0.046 0.000 0.984 109 K CB -0.263 32.250 32.500 0.022 0.000 0.836 109 K HN 0.059 nan 8.250 nan 0.000 0.490 110 Y N 3.697 123.988 120.300 -0.015 0.000 2.847 110 Y HA -0.171 4.379 4.550 0.000 0.000 0.370 110 Y C 0.076 175.970 175.900 -0.010 0.000 1.335 110 Y CA 0.183 58.276 58.100 -0.011 0.000 1.693 110 Y CB -0.220 38.217 38.460 -0.038 0.000 1.209 110 Y HN 0.029 nan 8.280 nan 0.000 0.517 111 E N 5.277 125.345 120.200 -0.220 0.000 2.151 111 E HA 0.224 4.574 4.350 0.000 0.000 0.275 111 E C -0.928 175.441 176.600 -0.385 0.000 0.936 111 E CA -0.742 55.568 56.400 -0.150 0.000 0.777 111 E CB 0.701 30.381 29.700 -0.034 0.000 1.108 111 E HN 0.637 nan 8.360 nan 0.000 0.401 112 Q N 3.421 123.104 119.800 -0.195 0.000 2.413 112 Q HA 0.131 4.471 4.340 0.000 0.000 0.298 112 Q C 0.648 176.504 176.000 -0.240 0.000 1.186 112 Q CA 1.001 56.718 55.803 -0.143 0.000 1.014 112 Q CB 0.160 28.904 28.738 0.011 0.000 1.130 112 Q HN 0.968 nan 8.270 nan 0.000 0.410 113 G N 1.916 110.548 108.800 -0.279 0.000 3.151 113 G HA2 -0.230 3.730 3.960 0.000 0.000 0.197 113 G HA3 -0.230 3.730 3.960 0.000 0.000 0.197 113 G C -0.466 174.349 174.900 -0.143 0.000 1.682 113 G CA -0.846 44.116 45.100 -0.230 0.000 1.205 113 G HN 0.449 nan 8.290 nan 0.000 0.510 114 F N 2.692 122.525 119.950 -0.195 0.000 2.578 114 F HA 0.451 4.978 4.527 0.000 0.000 0.381 114 F C 1.295 176.975 175.800 -0.200 0.000 1.069 114 F CA -1.155 56.745 58.000 -0.166 0.000 1.231 114 F CB 0.461 39.374 39.000 -0.145 0.000 1.086 114 F HN 0.298 nan 8.300 nan 0.000 0.564 115 I N 3.701 124.320 120.570 0.082 0.000 2.668 115 I HA 0.266 4.436 4.170 0.000 0.000 0.285 115 I C 0.536 176.639 176.117 -0.025 0.000 1.168 115 I CA 0.338 61.638 61.300 -0.000 0.000 1.424 115 I CB 0.140 38.144 38.000 0.007 0.000 1.377 115 I HN 0.789 nan 8.210 nan 0.000 0.560 116 T N 3.174 117.711 114.554 -0.028 0.000 2.925 116 T HA 0.500 4.850 4.350 0.000 0.000 0.285 116 T C 0.256 174.959 174.700 0.005 0.000 1.021 116 T CA 0.160 62.250 62.100 -0.015 0.000 1.042 116 T CB 0.693 69.564 68.868 0.005 0.000 1.037 116 T HN 0.988 nan 8.240 nan 0.000 0.481 117 D N -0.901 119.497 120.400 -0.003 0.000 2.872 117 D HA 0.323 4.963 4.640 0.000 0.000 0.248 117 D C -0.738 175.564 176.300 0.003 0.000 1.104 117 D CA 0.637 54.639 54.000 0.003 0.000 0.784 117 D CB -2.384 38.426 40.800 0.016 0.000 1.036 117 D HN 1.141 nan 8.370 nan 0.000 0.426 118 P HA 0.946 nan 4.420 nan 0.000 0.273 118 P C 0.662 177.961 177.300 -0.000 0.000 1.250 118 P CA 0.945 64.038 63.100 -0.011 0.000 0.793 118 P CB 0.929 32.614 31.700 -0.027 0.000 1.011 119 V N 0.760 120.674 119.914 0.001 0.000 2.247 119 V HA 0.555 4.675 4.120 0.000 0.000 0.262 119 V C 1.467 177.564 176.094 0.004 0.000 1.096 119 V CA 0.505 62.809 62.300 0.007 0.000 0.895 119 V CB -0.064 31.765 31.823 0.010 0.000 1.141 119 V HN 0.814 nan 8.190 nan 0.000 0.478 120 V N 3.871 123.788 119.914 0.006 0.000 2.251 120 V HA 0.586 4.706 4.120 0.000 0.000 0.237 120 V C 1.100 177.199 176.094 0.008 0.000 1.040 120 V CA 2.592 64.894 62.300 0.004 0.000 1.005 120 V CB -0.243 31.583 31.823 0.004 0.000 0.645 120 V HN 2.032 nan 8.190 nan 0.000 0.458 121 L N -0.879 120.353 121.223 0.015 0.000 2.588 121 L HA 0.898 5.238 4.340 0.000 0.000 0.256 121 L C 0.483 177.368 176.870 0.024 0.000 1.083 121 L CA 0.226 55.076 54.840 0.016 0.000 0.909 121 L CB -0.497 41.570 42.059 0.013 0.000 1.121 121 L HN 2.304 nan 8.230 nan 0.000 0.470 122 S N 0.327 116.043 115.700 0.027 0.000 4.026 122 S HA 0.421 4.891 4.470 0.000 0.000 0.305 122 S C -0.321 174.310 174.600 0.052 0.000 0.787 122 S CA 1.224 59.445 58.200 0.035 0.000 1.314 122 S CB -1.749 61.464 63.200 0.021 0.000 1.849 122 S HN 2.547 nan 8.310 nan 0.000 0.444 142 I N 0.252 120.822 120.570 0.000 0.000 2.331 142 I HA 0.952 5.122 4.170 0.000 0.000 0.292 142 I C -1.468 174.646 176.117 -0.005 0.000 0.998 142 I CA -1.382 59.918 61.300 -0.001 0.000 1.267 142 I CB 1.137 39.137 38.000 0.000 0.000 1.386 142 I HN 0.943 nan 8.210 nan 0.000 0.476 143 P HA 0.799 nan 4.420 nan 0.000 0.270 143 P C -0.196 177.097 177.300 -0.012 0.000 1.551 143 P CA 0.432 63.524 63.100 -0.013 0.000 1.049 143 P CB 0.198 31.887 31.700 -0.018 0.000 1.397 144 I N 1.039 121.603 120.570 -0.010 0.000 2.752 144 I HA 0.752 4.923 4.170 0.000 0.000 0.287 144 I C 0.794 176.904 176.117 -0.012 0.000 1.188 144 I CA 1.166 62.461 61.300 -0.009 0.000 1.427 144 I CB -0.359 37.637 38.000 -0.007 0.000 1.365 144 I HN 1.100 nan 8.210 nan 0.000 0.585 145 T N 1.916 116.464 114.554 -0.011 0.000 2.667 145 T HA 0.657 5.007 4.350 0.000 0.000 0.256 145 T C -0.206 174.488 174.700 -0.010 0.000 2.154 145 T CA 0.593 62.685 62.100 -0.013 0.000 0.944 145 T CB -0.705 68.152 68.868 -0.019 0.000 2.292 145 T HN 2.172 nan 8.240 nan 0.000 0.390 146 D N 0.490 120.883 120.400 -0.012 0.000 2.552 146 D HA 0.770 5.410 4.640 0.000 0.000 0.285 146 D C 0.987 177.279 176.300 -0.013 0.000 1.206 146 D CA 0.979 54.973 54.000 -0.009 0.000 0.826 146 D CB -0.473 40.323 40.800 -0.007 0.000 1.179 146 D HN 2.238 nan 8.370 nan 0.000 0.508 147 T N -0.197 114.348 114.554 -0.015 0.000 3.515 147 T HA 0.322 4.672 4.350 0.000 0.000 0.372 147 T C 1.587 176.272 174.700 -0.024 0.000 0.765 147 T CA 2.158 64.246 62.100 -0.020 0.000 1.846 147 T CB -1.799 67.060 68.868 -0.014 0.000 1.804 147 T HN 2.296 nan 8.240 nan 0.000 0.675 148 G N -2.306 106.478 108.800 -0.026 0.000 2.604 148 G HA2 0.624 4.584 3.960 0.000 0.000 0.225 148 G HA3 0.624 4.584 3.960 0.000 0.000 0.225 148 G C -0.169 174.718 174.900 -0.021 0.000 1.059 148 G CA 0.856 45.940 45.100 -0.028 0.000 1.203 148 G HN 2.186 nan 8.290 nan 0.000 0.630 149 R N -0.562 119.926 120.500 -0.020 0.000 2.476 149 R HA 0.874 5.214 4.340 0.000 0.000 0.299 149 R C 1.277 177.568 176.300 -0.016 0.000 0.699 149 R CA 1.367 57.458 56.100 -0.015 0.000 0.932 149 R CB -1.285 29.009 30.300 -0.011 0.000 1.512 149 R HN 2.560 nan 8.270 nan 0.000 0.557 150 M N -0.222 119.365 119.600 -0.020 0.000 3.972 150 M HA -0.008 4.472 4.480 0.000 0.000 0.157 150 M C 1.196 177.486 176.300 -0.016 0.000 1.522 150 M CA 1.699 56.987 55.300 -0.020 0.000 1.074 150 M CB -2.176 30.413 32.600 -0.018 0.000 1.341 150 M HN 1.682 nan 8.290 nan 0.000 0.270 151 G N 0.890 109.680 108.800 -0.017 0.000 2.850 151 G HA2 0.841 4.801 3.960 0.000 0.000 0.207 151 G HA3 0.841 4.801 3.960 0.000 0.000 0.207 151 G C 1.385 176.277 174.900 -0.014 0.000 1.174 151 G CA 1.806 46.898 45.100 -0.014 0.000 0.844 151 G HN 3.101 nan 8.290 nan 0.000 0.635 189 P HA 0.698 nan 4.420 nan 0.000 0.282 189 P C 0.454 177.769 177.300 0.024 0.000 1.262 189 P CA 0.703 63.809 63.100 0.009 0.000 0.773 189 P CB 1.023 32.730 31.700 0.012 0.000 0.879 190 A N 2.279 125.111 122.820 0.019 0.000 2.364 190 A HA 0.560 4.880 4.320 0.000 0.000 0.258 190 A C 2.037 179.652 177.584 0.050 0.000 1.131 190 A CA 1.012 53.073 52.037 0.040 0.000 0.800 190 A CB -0.823 18.191 19.000 0.024 0.000 1.086 190 A HN 1.876 nan 8.150 nan 0.000 0.508 191 G N -3.072 105.767 108.800 0.064 0.000 2.220 191 G HA2 0.000 3.960 3.960 0.000 0.000 0.269 191 G HA3 0.000 3.960 3.960 0.000 0.000 0.269 191 G C 0.694 175.621 174.900 0.045 0.000 0.977 191 G CA 0.750 45.879 45.100 0.047 0.000 0.634 191 G HN 2.311 nan 8.290 nan 0.000 0.539 192 I N 0.594 121.202 120.570 0.063 0.000 2.638 192 I HA 0.870 5.040 4.170 0.000 0.000 0.286 192 I C 1.111 177.250 176.117 0.037 0.000 1.088 192 I CA 0.558 61.889 61.300 0.051 0.000 1.397 192 I CB -0.240 37.798 38.000 0.063 0.000 1.414 192 I HN 1.280 nan 8.210 nan 0.000 0.566 193 T N 3.058 117.615 114.554 0.005 0.000 2.897 193 T HA 0.639 4.989 4.350 0.000 0.000 0.294 193 T C 1.611 176.283 174.700 -0.046 0.000 1.004 193 T CA 0.255 62.336 62.100 -0.033 0.000 1.106 193 T CB 0.449 69.299 68.868 -0.029 0.000 0.949 193 T HN 2.363 nan 8.240 nan 0.000 0.520 194 L N 1.896 123.046 121.223 -0.121 0.000 2.211 194 L HA 0.056 4.396 4.340 0.000 0.000 0.216 194 L C 3.028 179.868 176.870 -0.050 0.000 1.092 194 L CA 3.379 58.139 54.840 -0.135 0.000 0.767 194 L CB -2.461 39.468 42.059 -0.215 0.000 0.894 194 L HN 1.122 nan 8.230 nan 0.000 0.437 195 K N -0.402 119.975 120.400 -0.039 0.000 2.002 195 K HA -0.047 4.273 4.320 0.000 0.000 0.209 195 K C 2.426 179.025 176.600 -0.003 0.000 1.048 195 K CA 2.932 59.208 56.287 -0.019 0.000 0.930 195 K CB -1.593 30.896 32.500 -0.018 0.000 0.714 195 K HN 1.055 nan 8.250 nan 0.000 0.438 196 E N 0.582 120.783 120.200 0.003 0.000 2.048 196 E HA -0.078 4.272 4.350 0.000 0.000 0.202 196 E C 2.527 179.141 176.600 0.022 0.000 1.021 196 E CA 2.570 58.978 56.400 0.013 0.000 0.825 196 E CB -1.232 28.479 29.700 0.018 0.000 0.756 196 E HN 0.973 nan 8.360 nan 0.000 0.454 197 A N 0.843 123.686 122.820 0.039 0.000 1.930 197 A HA 0.028 4.348 4.320 0.000 0.000 0.217 197 A C 2.497 180.106 177.584 0.042 0.000 1.175 197 A CA 2.228 54.297 52.037 0.053 0.000 0.627 197 A CB -1.342 17.719 19.000 0.102 0.000 0.815 197 A HN 0.877 nan 8.150 nan 0.000 0.443 198 N N -0.592 118.127 118.700 0.032 0.000 2.272 198 N HA -0.068 4.672 4.740 0.000 0.000 0.185 198 N C 1.823 177.342 175.510 0.014 0.000 1.014 198 N CA 2.660 55.722 53.050 0.020 0.000 0.870 198 N CB -0.799 37.691 38.487 0.004 0.000 0.975 198 N HN 0.842 nan 8.380 nan 0.000 0.433 199 E N -0.273 119.934 120.200 0.012 0.000 2.102 199 E HA 0.370 4.720 4.350 0.000 0.000 0.190 199 E C 2.559 179.166 176.600 0.010 0.000 0.971 199 E CA 1.221 57.626 56.400 0.008 0.000 0.821 199 E CB -1.359 28.344 29.700 0.006 0.000 0.777 199 E HN 1.105 nan 8.360 nan 0.000 0.460 200 I N 1.350 121.928 120.570 0.014 0.000 2.185 200 I HA -0.002 4.168 4.170 0.000 0.000 0.246 200 I C 3.234 179.358 176.117 0.012 0.000 1.088 200 I CA 3.097 64.405 61.300 0.013 0.000 1.347 200 I CB -1.876 36.134 38.000 0.017 0.000 1.041 200 I HN 0.749 nan 8.210 nan 0.000 0.415 201 L N -0.291 120.941 121.223 0.015 0.000 2.127 201 L HA -0.062 4.278 4.340 0.000 0.000 0.211 201 L C 2.775 179.650 176.870 0.008 0.000 1.089 201 L CA 3.636 58.483 54.840 0.012 0.000 0.757 201 L CB -2.328 39.740 42.059 0.016 0.000 0.899 201 L HN 0.975 nan 8.230 nan 0.000 0.434 202 Q N -0.382 119.423 119.800 0.007 0.000 2.061 202 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 202 Q C 2.591 178.593 176.000 0.004 0.000 0.984 202 Q CA 3.712 59.518 55.803 0.005 0.000 0.846 202 Q CB -1.233 27.508 28.738 0.004 0.000 0.902 202 Q HN 0.940 nan 8.270 nan 0.000 0.421 203 R N 0.302 120.804 120.500 0.004 0.000 2.148 203 R HA 0.247 4.587 4.340 0.000 0.000 0.227 203 R C 2.698 178.999 176.300 0.002 0.000 1.103 203 R CA 1.922 58.024 56.100 0.003 0.000 0.983 203 R CB -1.567 28.735 30.300 0.003 0.000 0.874 203 R HN 1.054 nan 8.270 nan 0.000 0.451 204 S N -0.017 115.684 115.700 0.003 0.000 2.584 204 S HA 0.281 4.751 4.470 0.000 0.000 0.240 204 S C 1.819 176.420 174.600 0.001 0.000 0.975 204 S CA 1.874 60.075 58.200 0.002 0.000 0.949 204 S CB -0.776 62.425 63.200 0.002 0.000 0.761 204 S HN 1.510 nan 8.310 nan 0.000 0.536 205 K N -1.740 118.661 120.400 0.002 0.000 2.948 205 K HA -0.090 4.230 4.320 0.000 0.000 0.253 205 K C 1.043 177.644 176.600 0.001 0.000 0.970 205 K CA 2.945 59.233 56.287 0.001 0.000 0.716 205 K CB -3.007 29.493 32.500 0.000 0.000 1.249 205 K HN 1.626 nan 8.250 nan 0.000 0.483 206 K N -2.871 117.530 120.400 0.001 0.000 3.399 206 K HA 0.807 5.128 4.320 0.000 0.000 0.266 206 K C 2.021 178.622 176.600 0.002 0.000 1.604 206 K CA 1.132 57.420 56.287 0.001 0.000 1.249 206 K CB -0.404 32.096 32.500 -0.000 0.000 2.455 206 K HN 1.486 nan 8.250 nan 0.000 0.543 207 G N -0.882 107.919 108.800 0.003 0.000 3.686 207 G HA2 0.420 4.380 3.960 0.000 0.000 0.132 207 G HA3 0.420 4.380 3.960 0.000 0.000 0.132 207 G C 1.173 176.077 174.900 0.007 0.000 1.319 207 G CA 1.397 46.500 45.100 0.005 0.000 1.060 207 G HN 0.905 nan 8.290 nan 0.000 0.487 208 K N -0.762 119.640 120.400 0.004 0.000 2.614 208 K HA 0.941 5.261 4.320 0.000 0.000 0.275 208 K C 0.150 176.750 176.600 -0.000 0.000 1.055 208 K CA 0.650 56.938 56.287 0.003 0.000 0.961 208 K CB -0.898 31.599 32.500 -0.005 0.000 1.220 208 K HN 2.103 nan 8.250 nan 0.000 0.491 209 L N -2.313 118.904 121.223 -0.010 0.000 2.973 209 L HA 0.621 4.961 4.340 0.000 0.000 0.254 209 L C -2.263 174.580 176.870 -0.045 0.000 0.947 209 L CA -0.645 54.185 54.840 -0.017 0.000 1.064 209 L CB 0.287 42.347 42.059 0.001 0.000 1.534 209 L HN 1.136 nan 8.230 nan 0.000 0.504 210 P HA 0.882 nan 4.420 nan 0.000 0.271 210 P C -0.037 177.209 177.300 -0.090 0.000 1.226 210 P CA 1.093 64.148 63.100 -0.075 0.000 0.765 210 P CB 0.737 32.405 31.700 -0.054 0.000 0.835 211 I N 0.804 121.288 120.570 -0.144 0.000 2.783 211 I HA 0.976 5.146 4.170 0.000 0.000 0.312 211 I C 0.395 176.438 176.117 -0.124 0.000 0.988 211 I CA -0.529 60.680 61.300 -0.152 0.000 1.182 211 I CB 0.697 38.528 38.000 -0.281 0.000 1.368 211 I HN 0.921 nan 8.210 nan 0.000 0.511 212 V N 0.990 120.849 119.914 -0.092 0.000 3.307 212 V HA 0.709 4.830 4.120 0.000 0.000 0.283 212 V C -0.106 175.961 176.094 -0.045 0.000 1.618 212 V CA -0.400 61.859 62.300 -0.068 0.000 1.052 212 V CB 0.574 32.366 31.823 -0.052 0.000 1.200 212 V HN 2.181 nan 8.190 nan 0.000 0.468 213 N N -0.045 118.634 118.700 -0.035 0.000 2.288 213 N HA 0.565 5.305 4.740 0.000 0.000 0.237 213 N C 1.052 176.553 175.510 -0.016 0.000 1.311 213 N CA 1.189 54.226 53.050 -0.021 0.000 0.909 213 N CB 0.201 38.677 38.487 -0.018 0.000 1.167 213 N HN 2.293 nan 8.380 nan 0.000 0.476 214 E N -1.988 118.206 120.200 -0.010 0.000 2.515 214 E HA 0.189 4.539 4.350 0.000 0.000 0.201 214 E C 1.055 177.650 176.600 -0.008 0.000 1.071 214 E CA 1.231 57.626 56.400 -0.007 0.000 0.880 214 E CB -1.397 28.301 29.700 -0.003 0.000 0.828 214 E HN 1.019 nan 8.360 nan 0.000 0.540 215 D N -1.377 119.017 120.400 -0.010 0.000 2.696 215 D HA 0.421 5.061 4.640 0.000 0.000 0.269 215 D C 0.756 177.048 176.300 -0.012 0.000 1.319 215 D CA 1.068 55.062 54.000 -0.010 0.000 0.826 215 D CB -1.272 39.524 40.800 -0.008 0.000 1.086 215 D HN 0.844 nan 8.370 nan 0.000 0.481 216 D N -2.167 118.224 120.400 -0.015 0.000 2.882 216 D HA 0.167 4.807 4.640 0.000 0.000 0.229 216 D C 0.497 176.784 176.300 -0.021 0.000 1.167 216 D CA 2.255 56.244 54.000 -0.018 0.000 0.759 216 D CB -2.342 38.449 40.800 -0.015 0.000 1.088 216 D HN 1.457 nan 8.370 nan 0.000 0.425 220 A N -1.473 121.187 122.820 -0.267 0.000 2.765 220 A HA 1.128 5.448 4.320 0.000 0.000 0.305 220 A C -0.561 176.828 177.584 -0.325 0.000 1.229 220 A CA 0.515 52.385 52.037 -0.280 0.000 0.653 220 A CB 0.409 19.221 19.000 -0.314 0.000 1.375 220 A HN 2.372 nan 8.150 nan 0.000 0.540 221 I N -2.287 118.118 120.570 -0.275 0.000 3.294 221 I HA 1.016 5.186 4.170 0.000 0.000 0.311 221 I C 0.112 176.143 176.117 -0.142 0.000 1.111 221 I CA -0.615 60.567 61.300 -0.198 0.000 0.976 221 I CB 0.981 38.922 38.000 -0.098 0.000 1.260 221 I HN 2.453 nan 8.210 nan 0.000 0.474 222 I N 0.037 120.593 120.570 -0.023 0.000 2.718 222 I HA 0.937 5.107 4.170 0.000 0.000 0.287 222 I C -0.445 175.710 176.117 0.063 0.000 1.645 222 I CA -0.540 60.818 61.300 0.096 0.000 1.030 222 I CB 0.633 38.835 38.000 0.338 0.000 1.470 222 I HN 2.642 nan 8.210 nan 0.000 0.455 231 R N 0.719 121.202 120.500 -0.027 0.000 4.071 231 R HA 0.488 4.828 4.340 0.000 0.000 0.220 231 R C -0.671 175.656 176.300 0.045 0.000 1.614 231 R CA -0.160 55.959 56.100 0.033 0.000 1.505 231 R CB -0.966 29.405 30.300 0.118 0.000 1.384 231 R HN 0.661 nan 8.270 nan 0.000 0.758 232 D N 0.302 120.617 120.400 -0.142 0.000 2.375 232 D HA 0.343 4.983 4.640 0.000 0.000 0.247 232 D C -1.053 175.067 176.300 -0.300 0.000 1.061 232 D CA -0.397 53.552 54.000 -0.084 0.000 0.834 232 D CB 1.687 42.443 40.800 -0.072 0.000 1.247 232 D HN 0.489 nan 8.370 nan 0.000 0.489 233 Y N 2.187 122.502 120.300 0.025 0.000 2.584 233 Y HA 0.185 4.736 4.550 0.000 0.000 0.358 233 Y C -1.361 174.555 175.900 0.027 0.000 1.028 233 Y CA -1.316 56.807 58.100 0.039 0.000 1.148 233 Y CB 1.223 39.717 38.460 0.056 0.000 1.126 233 Y HN 0.280 nan 8.280 nan 0.000 0.658 234 P HA -0.195 nan 4.420 nan 0.000 0.217 234 P C 0.838 178.178 177.300 0.066 0.000 1.148 234 P CA 1.620 64.755 63.100 0.058 0.000 0.828 234 P CB 0.625 32.337 31.700 0.020 0.000 0.783 235 L N -1.896 119.376 121.223 0.082 0.000 2.640 235 L HA 0.307 4.647 4.340 0.000 0.000 0.230 235 L C 1.464 178.380 176.870 0.076 0.000 1.123 235 L CA -0.448 54.432 54.840 0.067 0.000 0.900 235 L CB -0.569 41.520 42.059 0.051 0.000 1.146 235 L HN -0.142 nan 8.230 nan 0.000 0.484 236 A N 0.502 123.392 122.820 0.117 0.000 2.609 236 A HA 0.131 4.451 4.320 0.000 0.000 0.235 236 A C 0.420 178.026 177.584 0.037 0.000 1.092 236 A CA 0.458 52.544 52.037 0.081 0.000 0.780 236 A CB 0.044 19.093 19.000 0.081 0.000 1.031 236 A HN 0.273 nan 8.150 nan 0.000 0.515 237 S N 1.363 117.068 115.700 0.009 0.000 2.601 237 S HA 0.492 4.962 4.470 0.000 0.000 0.312 237 S C -0.492 174.101 174.600 -0.012 0.000 1.107 237 S CA -0.677 57.523 58.200 -0.000 0.000 1.129 237 S CB 1.035 64.232 63.200 -0.006 0.000 0.982 237 S HN 0.596 nan 8.310 nan 0.000 0.469 238 K N 1.912 122.311 120.400 -0.003 0.000 2.245 238 K HA 0.603 4.923 4.320 0.000 0.000 0.234 238 K C -0.239 176.358 176.600 -0.006 0.000 1.021 238 K CA -0.961 55.323 56.287 -0.005 0.000 0.898 238 K CB 0.658 33.161 32.500 0.005 0.000 1.163 238 K HN 0.535 nan 8.250 nan 0.000 0.459 239 D N -0.813 119.583 120.400 -0.007 0.000 2.529 239 D HA 0.366 5.006 4.640 0.000 0.000 0.273 239 D C 0.701 177.001 176.300 0.000 0.000 1.197 239 D CA -0.638 53.358 54.000 -0.006 0.000 1.070 239 D CB 0.183 40.977 40.800 -0.011 0.000 1.134 239 D HN 0.344 nan 8.370 nan 0.000 0.590 240 A N -0.343 122.478 122.820 0.002 0.000 1.927 240 A HA -0.201 4.119 4.320 0.000 0.000 0.220 240 A C 1.634 179.221 177.584 0.005 0.000 1.185 240 A CA 1.385 53.424 52.037 0.004 0.000 0.639 240 A CB -0.702 18.301 19.000 0.005 0.000 0.820 240 A HN 0.330 nan 8.150 nan 0.000 0.451 241 K N 0.556 120.959 120.400 0.005 0.000 2.911 241 K HA 0.074 4.394 4.320 0.000 0.000 0.239 241 K C -0.424 176.181 176.600 0.009 0.000 1.090 241 K CA -0.077 56.214 56.287 0.007 0.000 1.225 241 K CB -0.344 32.160 32.500 0.007 0.000 1.087 241 K HN 0.482 nan 8.250 nan 0.000 0.464 242 K N 1.280 121.685 120.400 0.008 0.000 4.075 242 K HA -0.240 4.080 4.320 0.000 0.000 0.278 242 K C -0.707 175.901 176.600 0.013 0.000 0.862 242 K CA 0.898 57.191 56.287 0.010 0.000 0.762 242 K CB -1.179 31.328 32.500 0.011 0.000 1.660 242 K HN 0.481 nan 8.250 nan 0.000 0.437 243 Q N 0.422 120.227 119.800 0.009 0.000 2.315 243 Q HA 0.420 4.760 4.340 0.000 0.000 0.273 243 Q C -0.160 175.839 176.000 -0.002 0.000 1.053 243 Q CA -0.949 54.862 55.803 0.012 0.000 0.817 243 Q CB 1.654 30.397 28.738 0.009 0.000 1.326 243 Q HN 0.210 nan 8.270 nan 0.000 0.423 244 L N 3.136 124.359 121.223 0.001 0.000 2.667 244 L HA -0.063 4.277 4.340 0.000 0.000 0.278 244 L C 0.060 176.897 176.870 -0.055 0.000 1.217 244 L CA 0.308 55.128 54.840 -0.034 0.000 0.935 244 L CB -0.366 41.657 42.059 -0.059 0.000 1.193 244 L HN 0.473 nan 8.230 nan 0.000 0.493 245 L N 3.538 124.723 121.223 -0.064 0.000 2.483 245 L HA 0.122 4.462 4.340 0.000 0.000 0.275 245 L C 0.210 176.999 176.870 -0.135 0.000 1.220 245 L CA 0.286 55.074 54.840 -0.087 0.000 0.833 245 L CB 0.824 42.836 42.059 -0.077 0.000 1.102 245 L HN 0.696 nan 8.230 nan 0.000 0.490 246 C N 1.680 120.872 119.300 -0.180 0.000 3.090 246 C HA 0.820 5.280 4.460 0.000 0.000 0.347 246 C C 0.087 174.865 174.990 -0.354 0.000 1.147 246 C CA -0.141 58.727 59.018 -0.250 0.000 1.305 246 C CB 0.858 28.490 27.740 -0.180 0.000 1.692 246 C HN 0.945 nan 8.230 nan 0.000 0.506 247 G N 1.901 110.346 108.800 -0.591 0.000 2.816 247 G HA2 1.017 4.977 3.960 0.000 0.000 0.288 247 G HA3 1.017 4.977 3.960 0.000 0.000 0.288 247 G C -1.118 173.498 174.900 -0.474 0.000 1.334 247 G CA -0.028 44.623 45.100 -0.748 0.000 0.978 247 G HN 1.882 nan 8.290 nan 0.000 0.493 248 A N -1.566 121.154 122.820 -0.167 0.000 2.599 248 A HA 0.860 5.180 4.320 0.000 0.000 0.294 248 A C -0.569 177.083 177.584 0.112 0.000 1.055 248 A CA 0.121 52.170 52.037 0.020 0.000 0.683 248 A CB 0.966 19.925 19.000 -0.068 0.000 1.278 248 A HN 2.210 nan 8.150 nan 0.000 0.412 249 A N 0.927 123.758 122.820 0.019 0.000 2.312 249 A HA 0.896 5.216 4.320 0.000 0.000 0.328 249 A C 0.002 177.375 177.584 -0.353 0.000 1.158 249 A CA -0.076 51.867 52.037 -0.156 0.000 0.821 249 A CB 0.160 19.002 19.000 -0.263 0.000 1.170 249 A HN 2.006 nan 8.150 nan 0.000 0.490 250 I N -1.495 118.944 120.570 -0.218 0.000 3.343 250 I HA 0.919 5.090 4.170 0.000 0.000 0.315 250 I C 0.324 176.540 176.117 0.166 0.000 1.153 250 I CA -1.124 60.201 61.300 0.043 0.000 0.952 250 I CB 1.758 39.797 38.000 0.064 0.000 1.287 250 I HN 0.671 nan 8.210 nan 0.000 0.472 251 G N -0.053 108.923 108.800 0.293 0.000 2.583 251 G HA2 0.499 4.459 3.960 0.000 0.000 0.280 251 G HA3 0.499 4.459 3.960 0.000 0.000 0.280 251 G C 0.279 175.279 174.900 0.167 0.000 1.376 251 G CA 0.122 45.384 45.100 0.271 0.000 1.043 251 G HN 0.854 nan 8.290 nan 0.000 0.538 252 T N -3.058 111.587 114.554 0.152 0.000 3.085 252 T HA 0.298 4.648 4.350 0.000 0.000 0.264 252 T C 0.523 175.194 174.700 -0.049 0.000 1.019 252 T CA -0.202 61.920 62.100 0.036 0.000 0.910 252 T CB -0.373 68.515 68.868 0.033 0.000 1.059 252 T HN 0.467 nan 8.240 nan 0.000 0.542 253 H N 1.153 120.204 119.070 -0.031 0.000 2.597 253 H HA 0.274 4.830 4.556 0.000 0.000 0.370 253 H C 1.291 176.593 175.328 -0.044 0.000 1.281 253 H CA -0.418 55.594 56.048 -0.059 0.000 1.422 253 H CB 1.102 30.825 29.762 -0.064 0.000 1.524 253 H HN 0.093 nan 8.280 nan 0.000 0.607 254 E N 1.180 121.432 120.200 0.088 0.000 2.033 254 E HA -0.190 4.160 4.350 0.000 0.000 0.199 254 E C 1.169 177.801 176.600 0.053 0.000 1.011 254 E CA 1.987 58.409 56.400 0.038 0.000 0.815 254 E CB -0.433 29.289 29.700 0.037 0.000 0.755 254 E HN 0.643 nan 8.360 nan 0.000 0.451 255 D N 0.719 121.162 120.400 0.072 0.000 2.254 255 D HA -0.201 4.439 4.640 0.000 0.000 0.201 255 D C 1.220 177.596 176.300 0.127 0.000 0.998 255 D CA 1.497 55.549 54.000 0.087 0.000 0.885 255 D CB -0.244 40.587 40.800 0.051 0.000 0.915 255 D HN 0.384 nan 8.370 nan 0.000 0.460 256 D N 0.503 120.960 120.400 0.095 0.000 2.224 256 D HA -0.086 4.554 4.640 0.000 0.000 0.205 256 D C 1.669 178.000 176.300 0.052 0.000 0.965 256 D CA 0.593 54.643 54.000 0.083 0.000 0.852 256 D CB -0.040 40.812 40.800 0.086 0.000 0.947 256 D HN 0.304 nan 8.370 nan 0.000 0.494 257 K N 0.169 120.579 120.400 0.016 0.000 2.147 257 K HA -0.182 4.138 4.320 0.000 0.000 0.205 257 K C 2.092 178.790 176.600 0.164 0.000 1.049 257 K CA 0.804 57.088 56.287 -0.006 0.000 0.936 257 K CB -0.146 32.294 32.500 -0.100 0.000 0.722 257 K HN 0.193 nan 8.250 nan 0.000 0.446 258 Y N 1.972 122.302 120.300 0.051 0.000 2.130 258 Y HA -0.210 4.341 4.550 0.000 0.000 0.287 258 Y C 2.465 178.399 175.900 0.056 0.000 1.124 258 Y CA 1.584 59.724 58.100 0.067 0.000 1.118 258 Y CB -0.489 38.000 38.460 0.048 0.000 0.994 258 Y HN -0.102 nan 8.280 nan 0.000 0.497 259 R N 0.686 121.143 120.500 -0.072 0.000 2.133 259 R HA -0.259 4.081 4.340 0.000 0.000 0.245 259 R C 2.214 178.421 176.300 -0.155 0.000 1.137 259 R CA 2.345 58.341 56.100 -0.174 0.000 0.947 259 R CB -1.233 29.071 30.300 0.007 0.000 0.865 259 R HN 0.529 nan 8.270 nan 0.000 0.437 260 L N 1.039 122.224 121.223 -0.062 0.000 1.990 260 L HA -0.193 4.147 4.340 0.000 0.000 0.213 260 L C 1.449 178.240 176.870 -0.131 0.000 1.072 260 L CA 2.536 57.331 54.840 -0.075 0.000 0.755 260 L CB -1.016 41.038 42.059 -0.009 0.000 0.889 260 L HN 0.296 nan 8.230 nan 0.000 0.432 261 D N -0.326 120.048 120.400 -0.044 0.000 2.106 261 D HA -0.247 4.393 4.640 0.000 0.000 0.191 261 D C 2.301 178.541 176.300 -0.099 0.000 0.997 261 D CA 2.139 56.144 54.000 0.009 0.000 0.834 261 D CB -0.364 40.526 40.800 0.149 0.000 0.956 261 D HN 0.397 nan 8.370 nan 0.000 0.448 262 L N 0.041 121.130 121.223 -0.223 0.000 2.013 262 L HA -0.229 4.111 4.340 0.000 0.000 0.212 262 L C 2.491 179.267 176.870 -0.157 0.000 1.073 262 L CA 0.917 55.623 54.840 -0.223 0.000 0.753 262 L CB -0.480 41.362 42.059 -0.361 0.000 0.890 262 L HN 0.173 nan 8.230 nan 0.000 0.432 263 L N -0.636 120.486 121.223 -0.168 0.000 2.012 263 L HA -0.243 4.097 4.340 0.000 0.000 0.210 263 L C 2.919 179.696 176.870 -0.156 0.000 1.073 263 L CA 1.320 56.071 54.840 -0.149 0.000 0.748 263 L CB -0.831 41.142 42.059 -0.143 0.000 0.891 263 L HN 0.273 nan 8.230 nan 0.000 0.431 264 A N -0.180 122.513 122.820 -0.212 0.000 1.892 264 A HA -0.310 4.010 4.320 0.000 0.000 0.218 264 A C 2.199 179.717 177.584 -0.109 0.000 1.188 264 A CA 2.113 53.996 52.037 -0.256 0.000 0.631 264 A CB -0.647 18.041 19.000 -0.519 0.000 0.822 264 A HN 0.549 nan 8.150 nan 0.000 0.447 265 Q N -0.895 118.867 119.800 -0.064 0.000 2.167 265 Q HA 0.022 4.362 4.340 0.000 0.000 0.202 265 Q C 2.171 178.148 176.000 -0.038 0.000 0.970 265 Q CA 1.128 56.918 55.803 -0.021 0.000 0.855 265 Q CB -0.345 28.388 28.738 -0.008 0.000 0.911 265 Q HN 0.688 nan 8.270 nan 0.000 0.438 266 A N 0.260 123.041 122.820 -0.066 0.000 2.168 266 A HA 0.220 4.540 4.320 0.000 0.000 0.215 266 A C 1.493 179.040 177.584 -0.062 0.000 1.152 266 A CA 0.931 52.928 52.037 -0.066 0.000 0.716 266 A CB -0.284 18.664 19.000 -0.087 0.000 0.794 266 A HN 0.468 nan 8.150 nan 0.000 0.465 267 G N -1.686 107.075 108.800 -0.064 0.000 2.131 267 G HA2 -0.112 3.849 3.960 0.000 0.000 0.201 267 G HA3 -0.112 3.849 3.960 0.000 0.000 0.201 267 G C 0.189 175.042 174.900 -0.077 0.000 1.000 267 G CA 0.036 45.102 45.100 -0.057 0.000 0.680 267 G HN 0.973 nan 8.290 nan 0.000 0.514 268 V N 0.773 120.626 119.914 -0.102 0.000 2.655 268 V HA 0.269 4.389 4.120 0.000 0.000 0.300 268 V C 1.269 177.299 176.094 -0.108 0.000 1.044 268 V CA 0.905 63.132 62.300 -0.122 0.000 1.095 268 V CB 0.908 32.648 31.823 -0.139 0.000 0.952 268 V HN 0.369 nan 8.190 nan 0.000 0.485 269 D N 3.599 123.929 120.400 -0.116 0.000 2.240 269 D HA 0.071 4.711 4.640 0.000 0.000 0.206 269 D C 0.146 176.408 176.300 -0.064 0.000 0.963 269 D CA 1.151 55.102 54.000 -0.082 0.000 0.863 269 D CB 0.682 41.432 40.800 -0.083 0.000 0.973 269 D HN 0.502 nan 8.370 nan 0.000 0.501 270 V N -1.266 118.594 119.914 -0.091 0.000 2.932 270 V HA 0.567 4.687 4.120 0.000 0.000 0.307 270 V C -0.649 175.456 176.094 0.018 0.000 1.147 270 V CA -1.054 61.241 62.300 -0.009 0.000 0.951 270 V CB 2.478 34.341 31.823 0.066 0.000 1.031 270 V HN -0.256 nan 8.190 nan 0.000 0.426 271 V N 3.774 123.737 119.914 0.081 0.000 2.444 271 V HA 0.564 4.684 4.120 0.000 0.000 0.294 271 V C -0.190 175.990 176.094 0.144 0.000 1.022 271 V CA -0.616 61.741 62.300 0.094 0.000 0.850 271 V CB 1.785 33.620 31.823 0.020 0.000 0.992 271 V HN 0.935 nan 8.190 nan 0.000 0.426 272 V N 7.243 127.266 119.914 0.182 0.000 2.370 272 V HA 0.460 4.580 4.120 0.000 0.000 0.279 272 V C 0.094 176.191 176.094 0.005 0.000 1.029 272 V CA -0.453 61.883 62.300 0.061 0.000 0.870 272 V CB 1.319 33.087 31.823 -0.091 0.000 0.984 272 V HN 0.758 nan 8.190 nan 0.000 0.451 273 L N 6.964 128.195 121.223 0.012 0.000 2.536 273 L HA 0.213 4.553 4.340 0.000 0.000 0.282 273 L C 0.774 177.652 176.870 0.013 0.000 1.174 273 L CA 0.068 54.921 54.840 0.020 0.000 0.989 273 L CB -0.162 41.920 42.059 0.039 0.000 1.311 273 L HN 0.684 nan 8.230 nan 0.000 0.455 274 D N 3.265 123.662 120.400 -0.005 0.000 2.389 274 D HA 0.033 4.673 4.640 0.000 0.000 0.263 274 D C -0.383 175.972 176.300 0.091 0.000 1.255 274 D CA 0.594 54.606 54.000 0.020 0.000 0.914 274 D CB 0.800 41.577 40.800 -0.039 0.000 1.116 274 D HN 0.463 nan 8.370 nan 0.000 0.502 275 S N 1.835 117.576 115.700 0.068 0.000 2.556 275 S HA 0.154 4.624 4.470 0.000 0.000 0.280 275 S C 0.877 175.511 174.600 0.058 0.000 1.141 275 S CA -0.052 58.195 58.200 0.078 0.000 0.883 275 S CB 1.107 64.356 63.200 0.081 0.000 1.103 275 S HN 0.433 nan 8.310 nan 0.000 0.453 276 S N 2.708 118.445 115.700 0.061 0.000 2.368 276 S HA 0.067 4.537 4.470 0.000 0.000 0.224 276 S C 0.623 175.246 174.600 0.038 0.000 1.029 276 S CA 0.730 58.958 58.200 0.046 0.000 0.988 276 S CB -0.174 63.053 63.200 0.046 0.000 0.838 276 S HN 0.633 nan 8.310 nan 0.000 0.462 277 Q N 0.920 120.748 119.800 0.046 0.000 2.454 277 Q HA 0.470 4.810 4.340 0.000 0.000 0.255 277 Q C 0.411 176.438 176.000 0.045 0.000 1.034 277 Q CA -0.045 55.781 55.803 0.039 0.000 0.736 277 Q CB 1.160 29.924 28.738 0.043 0.000 1.210 277 Q HN 0.472 nan 8.270 nan 0.000 0.500 278 G N 2.793 111.611 108.800 0.030 0.000 2.813 278 G HA2 -0.149 3.811 3.960 0.000 0.000 0.209 278 G HA3 -0.149 3.811 3.960 0.000 0.000 0.209 278 G C 0.727 175.636 174.900 0.015 0.000 1.150 278 G CA -0.093 45.025 45.100 0.030 0.000 0.785 278 G HN 0.436 nan 8.290 nan 0.000 0.535 279 N N 1.170 119.870 118.700 0.000 0.000 3.303 279 N HA 0.201 4.941 4.740 0.000 0.000 0.304 279 N C -0.086 175.397 175.510 -0.045 0.000 1.302 279 N CA -0.215 52.820 53.050 -0.025 0.000 1.213 279 N CB 0.030 38.496 38.487 -0.034 0.000 1.481 279 N HN 0.163 nan 8.380 nan 0.000 0.546 280 S N -0.250 115.420 115.700 -0.049 0.000 2.607 280 S HA 0.331 4.801 4.470 0.000 0.000 0.303 280 S C 1.051 175.500 174.600 -0.252 0.000 1.086 280 S CA -0.885 57.228 58.200 -0.146 0.000 0.995 280 S CB 1.399 64.599 63.200 -0.000 0.000 1.084 280 S HN 0.138 nan 8.310 nan 0.000 0.507 281 I N 0.580 120.848 120.570 -0.504 0.000 2.423 281 I HA -0.059 4.111 4.170 0.000 0.000 0.254 281 I C 1.233 177.152 176.117 -0.330 0.000 1.151 281 I CA 1.208 62.247 61.300 -0.434 0.000 1.421 281 I CB -0.777 36.895 38.000 -0.546 0.000 1.079 281 I HN 0.698 nan 8.210 nan 0.000 0.431 282 F N 0.199 120.124 119.950 -0.041 0.000 2.084 282 F HA -0.173 4.354 4.527 0.000 0.000 0.296 282 F C 2.612 178.386 175.800 -0.044 0.000 1.111 282 F CA 1.340 59.303 58.000 -0.061 0.000 1.224 282 F CB -1.551 37.383 39.000 -0.110 0.000 0.991 282 F HN 0.081 nan 8.300 nan 0.000 0.471 283 Q N 0.299 120.175 119.800 0.126 0.000 2.119 283 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 283 Q C 2.518 178.543 176.000 0.043 0.000 0.972 283 Q CA 1.326 57.174 55.803 0.074 0.000 0.847 283 Q CB -0.449 28.323 28.738 0.056 0.000 0.903 283 Q HN 0.478 nan 8.270 nan 0.000 0.433 284 I N 1.512 122.087 120.570 0.008 0.000 2.076 284 I HA -0.341 3.829 4.170 0.000 0.000 0.237 284 I C 1.844 177.981 176.117 0.033 0.000 1.059 284 I CA 1.189 62.491 61.300 0.002 0.000 1.317 284 I CB -0.436 37.543 38.000 -0.035 0.000 1.037 284 I HN 0.216 nan 8.210 nan 0.000 0.398 285 N N 0.564 119.286 118.700 0.036 0.000 2.149 285 N HA -0.236 4.504 4.740 0.000 0.000 0.188 285 N C 1.727 177.306 175.510 0.115 0.000 1.019 285 N CA 1.396 54.491 53.050 0.074 0.000 0.857 285 N CB -0.491 38.038 38.487 0.071 0.000 0.997 285 N HN 0.290 nan 8.380 nan 0.000 0.426 286 M N 0.791 120.442 119.600 0.084 0.000 2.159 286 M HA -0.046 4.434 4.480 0.000 0.000 0.263 286 M C 1.535 177.916 176.300 0.135 0.000 1.063 286 M CA 1.138 56.477 55.300 0.066 0.000 1.110 286 M CB -0.259 32.362 32.600 0.035 0.000 1.374 286 M HN -0.036 nan 8.290 nan 0.000 0.411 287 I N 0.302 120.938 120.570 0.108 0.000 2.060 287 I HA -0.312 3.858 4.170 0.000 0.000 0.233 287 I C 2.170 178.372 176.117 0.142 0.000 1.054 287 I CA 1.625 62.991 61.300 0.109 0.000 1.318 287 I CB -1.485 36.553 38.000 0.065 0.000 1.054 287 I HN 0.340 nan 8.210 nan 0.000 0.395 288 K N -0.200 120.268 120.400 0.113 0.000 2.097 288 K HA -0.303 4.017 4.320 0.000 0.000 0.214 288 K C 2.142 178.827 176.600 0.143 0.000 1.052 288 K CA 2.345 58.693 56.287 0.102 0.000 0.932 288 K CB -0.696 31.852 32.500 0.080 0.000 0.716 288 K HN 0.315 nan 8.250 nan 0.000 0.455 289 Y N 1.454 121.787 120.300 0.054 0.000 2.006 289 Y HA -0.315 4.235 4.550 0.000 0.000 0.266 289 Y C 2.079 178.037 175.900 0.095 0.000 1.133 289 Y CA 1.949 60.090 58.100 0.068 0.000 1.098 289 Y CB -0.400 38.110 38.460 0.083 0.000 0.969 289 Y HN -0.053 nan 8.280 nan 0.000 0.482 290 I N 0.359 121.269 120.570 0.566 0.000 2.113 290 I HA -0.409 3.761 4.170 0.000 0.000 0.242 290 I C 2.477 178.732 176.117 0.230 0.000 1.064 290 I CA 2.096 63.661 61.300 0.442 0.000 1.320 290 I CB -0.627 37.576 38.000 0.339 0.000 1.028 290 I HN 0.256 nan 8.210 nan 0.000 0.406 291 K N 0.989 121.483 120.400 0.157 0.000 2.089 291 K HA -0.280 4.040 4.320 0.000 0.000 0.210 291 K C 1.533 178.162 176.600 0.047 0.000 1.048 291 K CA 2.290 58.634 56.287 0.095 0.000 0.926 291 K CB -0.291 32.251 32.500 0.071 0.000 0.714 291 K HN 0.431 nan 8.250 nan 0.000 0.448 292 D N -0.559 119.843 120.400 0.003 0.000 2.096 292 D HA -0.132 4.508 4.640 0.000 0.000 0.207 292 D C 1.807 178.021 176.300 -0.144 0.000 0.976 292 D CA 1.526 55.484 54.000 -0.070 0.000 0.875 292 D CB -0.132 40.606 40.800 -0.103 0.000 1.009 292 D HN 0.157 nan 8.370 nan 0.000 0.449 293 K N -1.382 118.846 120.400 -0.286 0.000 2.077 293 K HA -0.215 4.105 4.320 0.000 0.000 0.213 293 K C -0.081 176.188 176.600 -0.552 0.000 1.051 293 K CA 1.337 57.325 56.287 -0.498 0.000 0.929 293 K CB -0.221 31.834 32.500 -0.742 0.000 0.715 293 K HN 0.341 nan 8.250 nan 0.000 0.451 294 Y N -0.452 119.820 120.300 -0.046 0.000 2.863 294 Y HA 0.281 4.831 4.550 0.000 0.000 0.348 294 Y C -2.115 173.785 175.900 -0.001 0.000 1.028 294 Y CA -2.452 55.643 58.100 -0.009 0.000 1.213 294 Y CB 1.538 40.009 38.460 0.019 0.000 1.120 294 Y HN 0.117 nan 8.280 nan 0.000 0.598 295 P HA -0.113 nan 4.420 nan 0.000 0.228 295 P C 0.611 177.950 177.300 0.067 0.000 1.151 295 P CA 1.301 64.434 63.100 0.055 0.000 0.770 295 P CB 0.294 32.003 31.700 0.017 0.000 0.786 296 N N -0.850 117.905 118.700 0.091 0.000 2.458 296 N HA 0.208 4.948 4.740 0.000 0.000 0.274 296 N C -1.094 174.457 175.510 0.068 0.000 1.242 296 N CA -0.172 52.919 53.050 0.069 0.000 0.904 296 N CB -0.150 38.373 38.487 0.060 0.000 1.206 296 N HN -0.077 nan 8.380 nan 0.000 0.510 297 L N 0.716 121.987 121.223 0.080 0.000 2.439 297 L HA 0.464 4.804 4.340 0.000 0.000 0.270 297 L C -1.208 175.695 176.870 0.055 0.000 0.972 297 L CA -0.582 54.289 54.840 0.052 0.000 0.836 297 L CB 1.583 43.666 42.059 0.039 0.000 1.255 297 L HN 0.010 nan 8.230 nan 0.000 0.404 298 Q N 3.728 123.553 119.800 0.043 0.000 2.296 298 Q HA 0.431 4.771 4.340 0.000 0.000 0.262 298 Q C -0.845 175.195 176.000 0.066 0.000 0.981 298 Q CA -0.172 55.664 55.803 0.054 0.000 0.905 298 Q CB 1.825 30.595 28.738 0.054 0.000 1.186 298 Q HN 0.478 nan 8.270 nan 0.000 0.399 299 V N 4.559 124.514 119.914 0.069 0.000 2.459 299 V HA 0.458 4.578 4.120 0.000 0.000 0.295 299 V C 0.237 176.369 176.094 0.064 0.000 1.029 299 V CA -0.638 61.706 62.300 0.072 0.000 0.874 299 V CB 1.580 33.447 31.823 0.074 0.000 0.985 299 V HN 0.607 nan 8.190 nan 0.000 0.438 300 I N 3.927 124.535 120.570 0.064 0.000 2.328 300 I HA 0.451 4.621 4.170 0.000 0.000 0.287 300 I C 1.062 177.188 176.117 0.016 0.000 1.012 300 I CA -0.205 61.115 61.300 0.034 0.000 1.195 300 I CB 1.443 39.451 38.000 0.013 0.000 1.350 300 I HN 0.758 nan 8.210 nan 0.000 0.464 301 G N 4.329 113.137 108.800 0.013 0.000 2.491 301 G HA2 0.366 4.326 3.960 0.000 0.000 0.242 301 G HA3 0.366 4.326 3.960 0.000 0.000 0.242 301 G C 0.632 175.534 174.900 0.003 0.000 1.266 301 G CA -0.232 44.875 45.100 0.011 0.000 0.844 301 G HN 0.785 nan 8.290 nan 0.000 0.571 302 G N 0.762 109.570 108.800 0.013 0.000 3.014 302 G HA2 -0.053 3.907 3.960 0.000 0.000 0.239 302 G HA3 -0.053 3.907 3.960 0.000 0.000 0.239 302 G C 0.347 175.250 174.900 0.006 0.000 1.249 302 G CA -0.271 44.838 45.100 0.016 0.000 0.867 302 G HN 0.695 nan 8.290 nan 0.000 0.607 303 N N -0.696 118.009 118.700 0.009 0.000 2.468 303 N HA 0.341 5.081 4.740 0.000 0.000 0.265 303 N C 0.408 175.920 175.510 0.004 0.000 1.199 303 N CA 0.142 53.194 53.050 0.004 0.000 0.928 303 N CB 1.275 39.767 38.487 0.009 0.000 1.059 303 N HN 0.594 nan 8.380 nan 0.000 0.467 304 V N 0.132 120.046 119.914 -0.001 0.000 3.155 304 V HA 0.759 4.879 4.120 0.000 0.000 0.313 304 V C 0.457 176.548 176.094 -0.005 0.000 1.162 304 V CA -0.771 61.527 62.300 -0.004 0.000 1.048 304 V CB 1.850 33.668 31.823 -0.007 0.000 1.092 304 V HN 0.364 nan 8.190 nan 0.000 0.447 305 V N -2.469 117.440 119.914 -0.009 0.000 3.509 305 V HA 0.454 4.574 4.120 0.000 0.000 0.286 305 V C 0.318 176.406 176.094 -0.010 0.000 1.618 305 V CA 0.705 63.001 62.300 -0.008 0.000 1.088 305 V CB -0.595 31.222 31.823 -0.009 0.000 0.909 305 V HN 1.410 nan 8.190 nan 0.000 0.429 306 T N -3.317 111.222 114.554 -0.024 0.000 2.804 306 T HA 0.860 5.210 4.350 0.000 0.000 0.290 306 T C 0.850 175.500 174.700 -0.082 0.000 1.099 306 T CA 0.195 62.269 62.100 -0.043 0.000 1.011 306 T CB 1.917 70.753 68.868 -0.052 0.000 1.291 306 T HN 0.578 nan 8.240 nan 0.000 0.523 307 A N 0.014 122.741 122.820 -0.155 0.000 1.984 307 A HA 0.562 4.882 4.320 0.000 0.000 0.214 307 A C 2.472 179.799 177.584 -0.429 0.000 1.173 307 A CA 1.123 52.946 52.037 -0.357 0.000 0.673 307 A CB -1.317 17.348 19.000 -0.558 0.000 0.830 307 A HN 1.279 nan 8.150 nan 0.000 0.453 308 A N -0.145 122.509 122.820 -0.277 0.000 1.940 308 A HA -0.238 4.082 4.320 0.000 0.000 0.219 308 A C 2.119 179.612 177.584 -0.152 0.000 1.176 308 A CA 1.756 53.669 52.037 -0.207 0.000 0.631 308 A CB -0.493 18.430 19.000 -0.128 0.000 0.814 308 A HN 0.654 nan 8.150 nan 0.000 0.446 309 Q N -0.921 118.808 119.800 -0.118 0.000 2.020 309 Q HA -0.031 4.309 4.340 0.000 0.000 0.198 309 Q C 2.541 178.500 176.000 -0.068 0.000 0.974 309 Q CA 1.160 56.918 55.803 -0.076 0.000 0.829 309 Q CB -0.399 28.309 28.738 -0.050 0.000 0.894 309 Q HN 0.648 nan 8.270 nan 0.000 0.433 310 A N 2.010 124.792 122.820 -0.063 0.000 1.948 310 A HA -0.269 4.051 4.320 0.000 0.000 0.220 310 A C 2.060 179.641 177.584 -0.004 0.000 1.177 310 A CA 1.777 53.811 52.037 -0.006 0.000 0.636 310 A CB -0.590 18.458 19.000 0.080 0.000 0.815 310 A HN 0.248 nan 8.150 nan 0.000 0.449 311 K N 0.070 120.443 120.400 -0.044 0.000 1.988 311 K HA -0.273 4.047 4.320 0.000 0.000 0.221 311 K C 1.824 178.382 176.600 -0.071 0.000 1.053 311 K CA 2.136 58.419 56.287 -0.007 0.000 0.959 311 K CB -0.594 31.865 32.500 -0.068 0.000 0.728 311 K HN 0.718 nan 8.250 nan 0.000 0.447 312 N N 0.784 119.445 118.700 -0.065 0.000 2.027 312 N HA -0.241 4.499 4.740 0.000 0.000 0.200 312 N C 2.102 177.578 175.510 -0.056 0.000 1.042 312 N CA 1.885 54.900 53.050 -0.059 0.000 0.871 312 N CB -0.409 38.045 38.487 -0.056 0.000 1.063 312 N HN 0.156 nan 8.380 nan 0.000 0.438 313 L N 1.049 122.244 121.223 -0.046 0.000 2.051 313 L HA -0.233 4.107 4.340 0.000 0.000 0.214 313 L C 2.392 179.234 176.870 -0.047 0.000 1.076 313 L CA 1.212 56.033 54.840 -0.033 0.000 0.758 313 L CB -0.549 41.498 42.059 -0.020 0.000 0.890 313 L HN 0.302 nan 8.230 nan 0.000 0.433 314 I N -0.362 120.156 120.570 -0.087 0.000 2.252 314 I HA -0.280 3.890 4.170 0.000 0.000 0.245 314 I C 2.089 178.122 176.117 -0.140 0.000 1.102 314 I CA 1.218 62.431 61.300 -0.145 0.000 1.385 314 I CB -0.310 37.499 38.000 -0.319 0.000 1.064 314 I HN 0.297 nan 8.210 nan 0.000 0.414 315 D N 1.057 121.375 120.400 -0.136 0.000 2.144 315 D HA -0.108 4.532 4.640 0.000 0.000 0.200 315 D C 2.202 178.478 176.300 -0.040 0.000 0.978 315 D CA 1.323 55.272 54.000 -0.086 0.000 0.833 315 D CB -0.117 40.642 40.800 -0.069 0.000 0.961 315 D HN 0.316 nan 8.370 nan 0.000 0.470 316 A N -0.079 122.722 122.820 -0.032 0.000 2.019 316 A HA 0.192 4.512 4.320 0.000 0.000 0.219 316 A C 1.913 179.501 177.584 0.007 0.000 1.164 316 A CA 2.006 54.039 52.037 -0.006 0.000 0.644 316 A CB -0.170 18.829 19.000 -0.001 0.000 0.805 316 A HN 0.349 nan 8.150 nan 0.000 0.449 317 G N -2.044 106.755 108.800 -0.003 0.000 2.273 317 G HA2 -0.008 3.952 3.960 0.000 0.000 0.162 317 G HA3 -0.008 3.952 3.960 0.000 0.000 0.162 317 G C 0.363 175.274 174.900 0.019 0.000 1.006 317 G CA 0.177 45.285 45.100 0.012 0.000 0.704 317 G HN 1.549 nan 8.290 nan 0.000 0.487 318 V N -1.063 118.859 119.914 0.012 0.000 3.098 318 V HA 0.285 4.405 4.120 0.000 0.000 0.298 318 V C 0.705 176.814 176.094 0.024 0.000 1.200 318 V CA 1.235 63.548 62.300 0.021 0.000 1.321 318 V CB 0.810 32.639 31.823 0.011 0.000 0.947 318 V HN 0.168 nan 8.190 nan 0.000 0.513 319 D N 1.967 122.388 120.400 0.036 0.000 2.433 319 D HA 0.559 5.199 4.640 0.000 0.000 0.211 319 D C 0.413 176.737 176.300 0.041 0.000 1.114 319 D CA 1.106 55.130 54.000 0.040 0.000 0.837 319 D CB 1.239 42.067 40.800 0.047 0.000 0.984 319 D HN 1.099 nan 8.370 nan 0.000 0.505 320 A N 0.342 123.184 122.820 0.035 0.000 2.569 320 A HA 0.554 4.874 4.320 0.000 0.000 0.292 320 A C -1.951 175.645 177.584 0.020 0.000 1.032 320 A CA -0.651 51.405 52.037 0.032 0.000 0.669 320 A CB 0.597 19.621 19.000 0.039 0.000 1.290 320 A HN 0.045 nan 8.150 nan 0.000 0.422 321 L N 0.864 122.097 121.223 0.016 0.000 2.342 321 L HA 0.710 5.050 4.340 0.000 0.000 0.271 321 L C 0.403 177.269 176.870 -0.007 0.000 1.008 321 L CA -0.641 54.204 54.840 0.008 0.000 0.818 321 L CB 2.069 44.141 42.059 0.021 0.000 1.296 321 L HN 0.790 nan 8.230 nan 0.000 0.427 322 R N 2.304 122.792 120.500 -0.020 0.000 2.275 322 R HA 0.527 4.867 4.340 0.000 0.000 0.326 322 R C -1.470 174.820 176.300 -0.017 0.000 0.973 322 R CA -0.487 55.590 56.100 -0.038 0.000 0.854 322 R CB 1.142 31.401 30.300 -0.069 0.000 1.156 322 R HN 0.427 nan 8.270 nan 0.000 0.487 323 V N 3.290 123.202 119.914 -0.004 0.000 2.509 323 V HA 0.763 4.883 4.120 0.000 0.000 0.284 323 V C 0.570 176.665 176.094 0.001 0.000 1.047 323 V CA -0.005 62.296 62.300 0.003 0.000 0.952 323 V CB 1.437 33.268 31.823 0.014 0.000 0.988 323 V HN 0.998 nan 8.190 nan 0.000 0.469 324 G N 4.331 113.129 108.800 -0.004 0.000 2.277 324 G HA2 0.415 4.376 3.960 0.000 0.000 0.272 324 G HA3 0.415 4.376 3.960 0.000 0.000 0.272 324 G C -1.368 173.530 174.900 -0.003 0.000 1.692 324 G CA -0.366 44.730 45.100 -0.007 0.000 0.926 324 G HN 1.040 nan 8.290 nan 0.000 0.720 325 M N 2.077 121.673 119.600 -0.006 0.000 2.431 325 M HA 0.514 4.994 4.480 0.000 0.000 0.213 325 M C 0.305 176.604 176.300 -0.001 0.000 0.955 325 M CA 0.992 56.294 55.300 0.002 0.000 0.844 325 M CB 0.987 33.588 32.600 0.003 0.000 2.440 325 M HN 2.817 nan 8.290 nan 0.000 0.434 326 G N 2.499 111.303 108.800 0.007 0.000 2.303 326 G HA2 -0.084 3.876 3.960 0.000 0.000 0.260 326 G HA3 -0.084 3.876 3.960 0.000 0.000 0.260 326 G C -0.664 174.237 174.900 0.001 0.000 1.106 326 G CA 0.424 45.528 45.100 0.006 0.000 0.900 326 G HN 1.089 nan 8.290 nan 0.000 0.495 327 S N -1.329 114.377 115.700 0.009 0.000 2.537 327 S HA 0.904 5.374 4.470 0.000 0.000 0.271 327 S C 0.719 175.340 174.600 0.035 0.000 1.148 327 S CA 1.292 59.497 58.200 0.008 0.000 0.868 327 S CB 1.310 64.497 63.200 -0.022 0.000 1.115 327 S HN 2.485 nan 8.310 nan 0.000 0.461 328 G N 2.821 111.651 108.800 0.050 0.000 2.498 328 G HA2 -0.163 3.798 3.960 0.000 0.000 0.245 328 G HA3 -0.163 3.798 3.960 0.000 0.000 0.245 328 G C -0.287 174.657 174.900 0.072 0.000 1.204 328 G CA -0.132 45.009 45.100 0.068 0.000 0.933 328 G HN 1.713 nan 8.290 nan 0.000 0.574 329 S N 0.253 116.004 115.700 0.085 0.000 2.586 329 S HA 0.706 5.176 4.470 0.000 0.000 0.274 329 S C 0.548 175.224 174.600 0.127 0.000 1.281 329 S CA -0.288 57.981 58.200 0.115 0.000 1.035 329 S CB 1.415 64.702 63.200 0.145 0.000 0.962 329 S HN 0.678 nan 8.310 nan 0.000 0.512 330 I N 0.270 120.911 120.570 0.118 0.000 2.822 330 I HA 0.407 4.577 4.170 0.000 0.000 0.312 330 I C 0.213 176.371 176.117 0.069 0.000 1.011 330 I CA -0.831 60.517 61.300 0.081 0.000 1.105 330 I CB 1.551 39.580 38.000 0.049 0.000 1.291 330 I HN 0.703 nan 8.210 nan 0.000 0.474 331 C N 1.910 121.215 119.300 0.009 0.000 2.756 331 C HA 0.479 4.939 4.460 0.000 0.000 0.318 331 C C 0.529 175.476 174.990 -0.072 0.000 1.888 331 C CA 0.012 58.980 59.018 -0.083 0.000 2.168 331 C CB 1.130 28.813 27.740 -0.094 0.000 1.758 331 C HN 0.714 nan 8.230 nan 0.000 0.722 332 I N -1.178 119.367 120.570 -0.041 0.000 3.524 332 I HA 0.426 4.596 4.170 0.000 0.000 0.312 332 I C 0.424 176.534 176.117 -0.012 0.000 1.203 332 I CA 0.258 61.539 61.300 -0.032 0.000 0.974 332 I CB 1.173 39.149 38.000 -0.041 0.000 1.352 332 I HN 0.565 nan 8.210 nan 0.000 0.475 333 T N 0.734 115.282 114.554 -0.010 0.000 14.105 333 T HA -0.270 4.081 4.350 0.000 0.000 0.419 333 T C -0.701 174.001 174.700 0.003 0.000 1.441 333 T CA 0.591 62.691 62.100 -0.001 0.000 2.334 333 T CB -0.939 67.931 68.868 0.004 0.000 2.761 333 T HN 0.712 nan 8.240 nan 0.000 0.290 334 Q N 1.222 121.027 119.800 0.009 0.000 2.533 334 Q HA 0.460 4.800 4.340 0.000 0.000 0.251 334 Q C 0.517 176.526 176.000 0.015 0.000 0.966 334 Q CA -0.286 55.523 55.803 0.011 0.000 0.714 334 Q CB 1.776 30.520 28.738 0.010 0.000 1.284 334 Q HN 0.681 nan 8.270 nan 0.000 0.478 335 E N 1.681 121.892 120.200 0.017 0.000 2.106 335 E HA -0.088 4.263 4.350 0.000 0.000 0.192 335 E C 0.994 177.605 176.600 0.017 0.000 0.984 335 E CA 1.225 57.638 56.400 0.022 0.000 0.806 335 E CB 0.403 30.120 29.700 0.028 0.000 0.750 335 E HN 0.376 nan 8.360 nan 0.000 0.458 336 V N 2.038 121.961 119.914 0.014 0.000 3.577 336 V HA 0.145 4.265 4.120 0.000 0.000 0.294 336 V C 0.826 176.925 176.094 0.009 0.000 1.317 336 V CA 0.121 62.428 62.300 0.011 0.000 1.169 336 V CB -1.868 29.962 31.823 0.011 0.000 1.011 336 V HN 0.215 nan 8.190 nan 0.000 0.426 337 L N -0.502 120.726 121.223 0.010 0.000 2.424 337 L HA 0.322 4.662 4.340 0.000 0.000 0.274 337 L C 2.049 178.923 176.870 0.007 0.000 1.284 337 L CA 1.142 55.987 54.840 0.009 0.000 0.819 337 L CB -0.764 41.301 42.059 0.011 0.000 1.081 337 L HN 0.095 nan 8.230 nan 0.000 0.577 338 A N -0.579 122.244 122.820 0.006 0.000 1.942 338 A HA -0.248 4.072 4.320 0.000 0.000 0.227 338 A C 1.156 178.741 177.584 0.003 0.000 1.445 338 A CA 2.308 54.348 52.037 0.004 0.000 0.704 338 A CB -1.811 17.192 19.000 0.005 0.000 0.841 338 A HN 0.902 nan 8.150 nan 0.000 0.495 339 C N -2.080 117.223 119.300 0.004 0.000 2.341 339 C HA 0.722 5.182 4.460 0.000 0.000 0.338 339 C C 0.863 175.854 174.990 0.003 0.000 1.257 339 C CA -0.214 58.805 59.018 0.003 0.000 1.883 339 C CB 0.367 28.110 27.740 0.003 0.000 2.334 339 C HN 1.145 nan 8.230 nan 0.000 0.524 340 G N 2.248 111.048 108.800 -0.001 0.000 4.340 340 G HA2 0.115 4.075 3.960 0.000 0.000 0.232 340 G HA3 0.115 4.075 3.960 0.000 0.000 0.232 340 G C -0.351 174.543 174.900 -0.009 0.000 3.572 340 G CA -0.722 44.377 45.100 -0.002 0.000 0.648 340 G HN 0.805 nan 8.290 nan 0.000 0.221 341 R N 0.576 121.069 120.500 -0.011 0.000 2.678 341 R HA 0.158 4.498 4.340 0.000 0.000 0.264 341 R C -2.070 174.210 176.300 -0.032 0.000 0.995 341 R CA -0.470 55.620 56.100 -0.017 0.000 1.098 341 R CB 0.270 30.562 30.300 -0.013 0.000 0.949 341 R HN 0.084 nan 8.270 nan 0.000 0.422 342 P HA -0.033 nan 4.420 nan 0.000 0.267 342 P C -1.122 176.114 177.300 -0.107 0.000 1.209 342 P CA 0.149 63.213 63.100 -0.060 0.000 0.763 342 P CB 0.655 32.340 31.700 -0.026 0.000 0.816 343 Q N 2.967 122.642 119.800 -0.208 0.000 3.151 343 Q HA 0.317 4.657 4.340 0.000 0.000 0.277 343 Q C 0.396 176.123 176.000 -0.455 0.000 1.343 343 Q CA 0.379 55.990 55.803 -0.320 0.000 0.925 343 Q CB -1.014 27.469 28.738 -0.424 0.000 1.771 343 Q HN 0.527 nan 8.270 nan 0.000 0.514 344 A N -0.183 122.529 122.820 -0.180 0.000 1.429 344 A HA 0.029 4.349 4.320 0.000 0.000 0.212 344 A C 1.587 179.103 177.584 -0.114 0.000 1.863 344 A CA 0.374 52.364 52.037 -0.079 0.000 1.494 344 A CB -0.048 19.020 19.000 0.113 0.000 1.413 344 A HN 0.409 nan 8.150 nan 0.000 0.338 345 T N 1.056 115.603 114.554 -0.011 0.000 2.867 345 T HA 0.101 4.451 4.350 0.000 0.000 0.268 345 T C 2.079 176.813 174.700 0.057 0.000 1.057 345 T CA 1.870 64.004 62.100 0.057 0.000 1.136 345 T CB -0.290 68.618 68.868 0.066 0.000 0.874 345 T HN 0.674 nan 8.240 nan 0.000 0.466 346 A N 1.130 123.956 122.820 0.011 0.000 1.840 346 A HA -0.003 4.317 4.320 0.000 0.000 0.214 346 A C 2.561 180.157 177.584 0.020 0.000 1.198 346 A CA 1.186 53.231 52.037 0.013 0.000 0.608 346 A CB -1.064 17.927 19.000 -0.015 0.000 0.839 346 A HN 0.311 nan 8.150 nan 0.000 0.443 347 V N -1.077 118.841 119.914 0.006 0.000 2.324 347 V HA -0.319 3.801 4.120 0.000 0.000 0.250 347 V C 2.363 178.459 176.094 0.004 0.000 1.060 347 V CA 2.345 64.657 62.300 0.021 0.000 1.042 347 V CB -1.074 30.785 31.823 0.060 0.000 0.650 347 V HN 0.705 nan 8.190 nan 0.000 0.450 348 Y N 0.982 121.192 120.300 -0.150 0.000 2.109 348 Y HA -0.183 4.367 4.550 0.000 0.000 0.285 348 Y C 2.596 178.474 175.900 -0.036 0.000 1.131 348 Y CA 1.790 59.781 58.100 -0.181 0.000 1.121 348 Y CB -0.187 38.053 38.460 -0.366 0.000 0.987 348 Y HN 0.015 nan 8.280 nan 0.000 0.495 349 K N 0.129 120.619 120.400 0.149 0.000 1.977 349 K HA -0.170 4.150 4.320 0.000 0.000 0.218 349 K C 2.186 178.792 176.600 0.011 0.000 1.051 349 K CA 1.779 58.123 56.287 0.095 0.000 0.953 349 K CB -1.234 31.337 32.500 0.118 0.000 0.727 349 K HN 0.321 nan 8.250 nan 0.000 0.445 350 V N 1.757 121.687 119.914 0.027 0.000 2.282 350 V HA -0.268 3.852 4.120 0.000 0.000 0.249 350 V C 2.476 178.616 176.094 0.076 0.000 1.057 350 V CA 2.114 64.447 62.300 0.055 0.000 1.032 350 V CB -0.631 31.215 31.823 0.039 0.000 0.645 350 V HN 0.280 nan 8.190 nan 0.000 0.447 351 S N -0.703 115.009 115.700 0.019 0.000 2.353 351 S HA -0.261 4.209 4.470 0.000 0.000 0.222 351 S C 2.071 176.695 174.600 0.040 0.000 1.035 351 S CA 1.535 59.755 58.200 0.033 0.000 1.025 351 S CB -0.491 62.720 63.200 0.018 0.000 0.902 351 S HN 0.629 nan 8.310 nan 0.000 0.440 352 E N 0.231 120.401 120.200 -0.050 0.000 2.169 352 E HA -0.227 4.123 4.350 0.000 0.000 0.202 352 E C 1.670 178.303 176.600 0.055 0.000 1.016 352 E CA 1.501 57.883 56.400 -0.030 0.000 0.817 352 E CB -0.277 29.310 29.700 -0.189 0.000 0.736 352 E HN 0.690 nan 8.360 nan 0.000 0.462 353 Y N -0.106 120.194 120.300 0.001 0.000 2.230 353 Y HA 0.111 4.661 4.550 0.000 0.000 0.294 353 Y C 2.266 178.270 175.900 0.172 0.000 1.120 353 Y CA 1.472 59.624 58.100 0.086 0.000 1.129 353 Y CB -0.737 37.774 38.460 0.084 0.000 1.040 353 Y HN 0.042 nan 8.280 nan 0.000 0.519 354 A N 1.682 124.612 122.820 0.183 0.000 1.903 354 A HA -0.308 4.012 4.320 0.000 0.000 0.219 354 A C 2.254 179.884 177.584 0.076 0.000 1.191 354 A CA 2.549 54.663 52.037 0.128 0.000 0.638 354 A CB -0.950 18.113 19.000 0.106 0.000 0.823 354 A HN 0.659 nan 8.150 nan 0.000 0.451 355 R N -1.005 119.496 120.500 0.002 0.000 2.200 355 R HA -0.088 4.252 4.340 0.000 0.000 0.234 355 R C 1.999 178.210 176.300 -0.149 0.000 1.127 355 R CA 1.608 57.665 56.100 -0.071 0.000 0.989 355 R CB -0.392 29.825 30.300 -0.140 0.000 0.869 355 R HN 0.361 nan 8.270 nan 0.000 0.459 356 R N -0.105 120.265 120.500 -0.217 0.000 2.193 356 R HA -0.008 4.332 4.340 0.000 0.000 0.229 356 R C 0.564 176.474 176.300 -0.650 0.000 1.110 356 R CA 1.332 57.151 56.100 -0.468 0.000 0.988 356 R CB 0.003 29.903 30.300 -0.667 0.000 0.871 356 R HN 0.309 nan 8.270 nan 0.000 0.458 357 F N -1.800 118.024 119.950 -0.211 0.000 2.682 357 F HA 0.356 4.884 4.527 0.000 0.000 0.308 357 F C 1.372 177.114 175.800 -0.096 0.000 1.093 357 F CA 0.216 58.127 58.000 -0.149 0.000 1.244 357 F CB 1.009 39.916 39.000 -0.155 0.000 1.052 357 F HN 0.084 nan 8.300 nan 0.000 0.573 358 G N 0.869 109.687 108.800 0.030 0.000 2.143 358 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 358 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 358 G C -0.107 174.820 174.900 0.045 0.000 0.991 358 G CA 0.135 45.245 45.100 0.017 0.000 0.689 358 G HN 0.154 nan 8.290 nan 0.000 0.522 359 V N 1.854 121.811 119.914 0.071 0.000 2.348 359 V HA 0.383 4.503 4.120 0.000 0.000 0.270 359 V C -1.375 174.748 176.094 0.048 0.000 1.037 359 V CA -1.403 60.932 62.300 0.058 0.000 0.872 359 V CB 1.476 33.333 31.823 0.058 0.000 1.002 359 V HN 0.106 nan 8.190 nan 0.000 0.464 360 P HA 0.245 nan 4.420 nan 0.000 0.272 360 P C -0.773 176.550 177.300 0.039 0.000 1.230 360 P CA -0.111 63.013 63.100 0.040 0.000 0.788 360 P CB 0.849 32.572 31.700 0.039 0.000 0.949 361 V N 3.557 123.495 119.914 0.040 0.000 2.540 361 V HA 0.363 4.483 4.120 0.000 0.000 0.302 361 V C 0.104 176.215 176.094 0.029 0.000 1.035 361 V CA -0.547 61.774 62.300 0.034 0.000 0.873 361 V CB 1.541 33.388 31.823 0.041 0.000 0.992 361 V HN 0.365 nan 8.190 nan 0.000 0.428 362 I N 3.980 124.557 120.570 0.012 0.000 2.315 362 I HA 0.487 4.657 4.170 0.000 0.000 0.291 362 I C 0.687 176.814 176.117 0.016 0.000 1.006 362 I CA -0.446 60.855 61.300 0.003 0.000 1.265 362 I CB 1.616 39.589 38.000 -0.046 0.000 1.387 362 I HN 0.677 nan 8.210 nan 0.000 0.475 363 A N 4.906 127.753 122.820 0.045 0.000 2.671 363 A HA 0.168 4.488 4.320 0.000 0.000 0.306 363 A C -0.238 177.390 177.584 0.073 0.000 1.473 363 A CA -0.239 51.846 52.037 0.080 0.000 1.155 363 A CB -0.390 18.697 19.000 0.146 0.000 1.123 363 A HN 0.700 nan 8.150 nan 0.000 0.545 364 D N 2.301 122.723 120.400 0.037 0.000 2.313 364 D HA 0.506 5.147 4.640 0.000 0.000 0.239 364 D C 0.454 176.780 176.300 0.043 0.000 1.142 364 D CA 1.380 55.395 54.000 0.025 0.000 0.847 364 D CB 0.565 41.355 40.800 -0.018 0.000 1.082 364 D HN 1.100 nan 8.370 nan 0.000 0.480 365 G N 2.006 110.849 108.800 0.072 0.000 2.697 365 G HA2 0.448 4.408 3.960 0.000 0.000 0.686 365 G HA3 0.448 4.408 3.960 0.000 0.000 0.686 365 G C 0.513 175.482 174.900 0.115 0.000 1.179 365 G CA -0.181 44.965 45.100 0.077 0.000 0.765 365 G HN 1.364 nan 8.290 nan 0.000 0.649 366 G N -0.533 108.345 108.800 0.129 0.000 2.256 366 G HA2 0.071 4.031 3.960 0.000 0.000 0.272 366 G HA3 0.071 4.031 3.960 0.000 0.000 0.272 366 G C 0.092 175.226 174.900 0.389 0.000 1.076 366 G CA 0.488 45.696 45.100 0.181 0.000 0.882 366 G HN 1.572 nan 8.290 nan 0.000 0.497 367 I N -0.048 120.720 120.570 0.330 0.000 2.389 367 I HA 0.341 4.511 4.170 0.000 0.000 0.288 367 I C 0.867 177.119 176.117 0.226 0.000 0.999 367 I CA -0.373 61.145 61.300 0.364 0.000 1.129 367 I CB 1.491 39.621 38.000 0.216 0.000 1.288 367 I HN 0.353 nan 8.210 nan 0.000 0.444 368 Q N 4.112 123.963 119.800 0.085 0.000 2.280 368 Q HA 0.146 4.487 4.340 0.000 0.000 0.244 368 Q C -0.381 175.520 176.000 -0.164 0.000 0.847 368 Q CA 0.080 55.838 55.803 -0.074 0.000 0.945 368 Q CB 0.900 29.582 28.738 -0.094 0.000 1.115 368 Q HN 0.851 nan 8.270 nan 0.000 0.513 369 N N -2.928 115.576 118.700 -0.326 0.000 2.934 369 N HA 0.175 4.915 4.740 0.000 0.000 0.253 369 N C 0.268 175.694 175.510 -0.140 0.000 1.466 369 N CA -0.663 52.278 53.050 -0.182 0.000 0.858 369 N CB 0.686 39.045 38.487 -0.214 0.000 1.459 369 N HN -0.256 nan 8.380 nan 0.000 0.532 370 V N -0.069 119.783 119.914 -0.104 0.000 2.324 370 V HA -0.149 3.971 4.120 0.000 0.000 0.250 370 V C 2.427 178.459 176.094 -0.103 0.000 1.060 370 V CA 2.494 64.714 62.300 -0.133 0.000 1.042 370 V CB -1.489 30.222 31.823 -0.187 0.000 0.650 370 V HN 0.895 nan 8.190 nan 0.000 0.450 371 G N -0.719 108.031 108.800 -0.083 0.000 2.513 371 G HA2 -0.344 3.616 3.960 0.000 0.000 0.219 371 G HA3 -0.344 3.616 3.960 0.000 0.000 0.219 371 G C 1.324 176.204 174.900 -0.033 0.000 1.160 371 G CA 1.457 46.528 45.100 -0.048 0.000 0.767 371 G HN 0.578 nan 8.290 nan 0.000 0.571 372 H N 0.645 119.586 119.070 -0.215 0.000 2.353 372 H HA -0.047 4.509 4.556 0.000 0.000 0.298 372 H C 2.675 177.688 175.328 -0.526 0.000 1.103 372 H CA 1.268 57.063 56.048 -0.422 0.000 1.293 372 H CB -0.436 29.190 29.762 -0.228 0.000 1.372 372 H HN 0.404 nan 8.280 nan 0.000 0.501 373 I N -0.086 120.399 120.570 -0.142 0.000 2.142 373 I HA -0.278 3.892 4.170 0.000 0.000 0.240 373 I C 2.724 178.760 176.117 -0.135 0.000 1.078 373 I CA 1.123 62.342 61.300 -0.135 0.000 1.343 373 I CB -0.554 37.394 38.000 -0.087 0.000 1.046 373 I HN 0.240 nan 8.210 nan 0.000 0.405 374 A N 1.187 123.939 122.820 -0.115 0.000 1.892 374 A HA -0.262 4.058 4.320 0.000 0.000 0.218 374 A C 2.331 179.875 177.584 -0.066 0.000 1.188 374 A CA 1.989 53.978 52.037 -0.081 0.000 0.631 374 A CB -0.579 18.374 19.000 -0.079 0.000 0.822 374 A HN 0.376 nan 8.150 nan 0.000 0.447 375 K N -0.465 119.863 120.400 -0.120 0.000 2.097 375 K HA -0.034 4.286 4.320 0.000 0.000 0.206 375 K C 2.323 178.905 176.600 -0.031 0.000 1.049 375 K CA 1.036 57.295 56.287 -0.047 0.000 0.933 375 K CB -0.328 32.050 32.500 -0.203 0.000 0.717 375 K HN 0.462 nan 8.250 nan 0.000 0.442 376 A N 1.591 124.270 122.820 -0.235 0.000 1.877 376 A HA -0.126 4.194 4.320 0.000 0.000 0.216 376 A C 2.144 179.751 177.584 0.040 0.000 1.186 376 A CA 1.261 53.267 52.037 -0.053 0.000 0.620 376 A CB -0.636 18.316 19.000 -0.080 0.000 0.822 376 A HN 0.142 nan 8.150 nan 0.000 0.443 377 L N -0.827 120.399 121.223 0.006 0.000 2.093 377 L HA -0.124 4.216 4.340 0.000 0.000 0.208 377 L C 3.012 179.909 176.870 0.044 0.000 1.085 377 L CA 0.905 55.761 54.840 0.027 0.000 0.755 377 L CB -0.590 41.475 42.059 0.009 0.000 0.904 377 L HN 0.413 nan 8.230 nan 0.000 0.435 378 A N 0.192 123.046 122.820 0.058 0.000 2.024 378 A HA -0.118 4.202 4.320 0.000 0.000 0.220 378 A C 2.119 179.766 177.584 0.104 0.000 1.164 378 A CA 1.304 53.398 52.037 0.094 0.000 0.643 378 A CB -0.591 18.492 19.000 0.138 0.000 0.806 378 A HN 0.434 nan 8.150 nan 0.000 0.451 379 L N -2.035 119.231 121.223 0.072 0.000 2.591 379 L HA 0.259 4.599 4.340 0.000 0.000 0.228 379 L C 1.614 178.434 176.870 -0.083 0.000 1.133 379 L CA 0.583 55.407 54.840 -0.027 0.000 0.880 379 L CB 0.058 42.051 42.059 -0.111 0.000 1.033 379 L HN 0.555 nan 8.230 nan 0.000 0.450 380 G N -0.666 108.117 108.800 -0.028 0.000 2.485 380 G HA2 -0.118 3.843 3.960 0.000 0.000 0.181 380 G HA3 -0.118 3.843 3.960 0.000 0.000 0.181 380 G C 0.322 175.264 174.900 0.070 0.000 0.999 380 G CA -0.212 44.908 45.100 0.034 0.000 0.721 380 G HN 0.319 nan 8.290 nan 0.000 0.486 381 A N 0.826 123.678 122.820 0.055 0.000 2.425 381 A HA 0.705 5.025 4.320 0.000 0.000 0.249 381 A C 1.444 179.060 177.584 0.054 0.000 1.084 381 A CA 1.133 53.205 52.037 0.057 0.000 0.781 381 A CB 0.599 19.637 19.000 0.064 0.000 1.019 381 A HN 0.962 nan 8.150 nan 0.000 0.490 382 S N 0.592 116.322 115.700 0.049 0.000 2.427 382 S HA 0.105 4.575 4.470 0.000 0.000 0.224 382 S C 0.968 175.590 174.600 0.036 0.000 1.047 382 S CA 0.900 59.127 58.200 0.044 0.000 0.953 382 S CB -0.201 63.025 63.200 0.043 0.000 0.824 382 S HN 1.117 nan 8.310 nan 0.000 0.502 383 T N 0.015 114.591 114.554 0.036 0.000 2.864 383 T HA 0.746 5.096 4.350 0.000 0.000 0.289 383 T C -0.923 173.797 174.700 0.033 0.000 1.082 383 T CA -0.759 61.361 62.100 0.033 0.000 1.009 383 T CB 1.816 70.708 68.868 0.040 0.000 1.234 383 T HN 0.446 nan 8.240 nan 0.000 0.526 384 V N -1.205 118.728 119.914 0.030 0.000 2.686 384 V HA 0.755 4.875 4.120 0.000 0.000 0.306 384 V C -0.613 175.503 176.094 0.036 0.000 1.065 384 V CA -1.069 61.254 62.300 0.039 0.000 0.894 384 V CB 1.482 33.327 31.823 0.037 0.000 1.004 384 V HN 1.211 nan 8.190 nan 0.000 0.424 385 M N 5.787 125.407 119.600 0.033 0.000 2.264 385 M HA 0.807 5.287 4.480 0.000 0.000 0.352 385 M C -1.025 175.306 176.300 0.052 0.000 1.173 385 M CA -0.306 55.008 55.300 0.023 0.000 1.075 385 M CB 1.554 34.136 32.600 -0.030 0.000 1.621 385 M HN 0.883 nan 8.290 nan 0.000 0.457 386 M N 3.357 122.993 119.600 0.060 0.000 2.530 386 M HA 0.613 5.093 4.480 0.000 0.000 0.307 386 M C 0.138 176.477 176.300 0.065 0.000 1.161 386 M CA -0.522 54.825 55.300 0.077 0.000 0.903 386 M CB 2.258 34.916 32.600 0.097 0.000 1.711 386 M HN 0.805 nan 8.290 nan 0.000 0.451 387 G N -0.068 108.764 108.800 0.054 0.000 2.474 387 G HA2 0.139 4.099 3.960 0.000 0.000 0.205 387 G HA3 0.139 4.099 3.960 0.000 0.000 0.205 387 G C 1.162 176.063 174.900 0.002 0.000 1.934 387 G CA 0.383 45.493 45.100 0.017 0.000 0.713 387 G HN 0.735 nan 8.290 nan 0.000 0.773 388 S N 1.033 116.721 115.700 -0.019 0.000 2.393 388 S HA -0.267 4.203 4.470 0.000 0.000 0.235 388 S C 2.328 176.939 174.600 0.018 0.000 1.061 388 S CA 1.865 60.050 58.200 -0.025 0.000 1.129 388 S CB -0.893 62.304 63.200 -0.004 0.000 1.011 388 S HN 0.428 nan 8.310 nan 0.000 0.436 389 L N 1.013 122.278 121.223 0.071 0.000 2.357 389 L HA 0.007 4.347 4.340 0.000 0.000 0.220 389 L C 1.950 178.914 176.870 0.156 0.000 1.123 389 L CA 1.512 56.431 54.840 0.132 0.000 0.782 389 L CB -0.498 41.675 42.059 0.189 0.000 0.910 389 L HN 0.453 nan 8.230 nan 0.000 0.442 390 L N -2.560 118.727 121.223 0.107 0.000 2.575 390 L HA 0.203 4.543 4.340 0.000 0.000 0.228 390 L C 2.453 179.307 176.870 -0.026 0.000 1.075 390 L CA 0.525 55.416 54.840 0.085 0.000 0.867 390 L CB -0.626 41.509 42.059 0.128 0.000 1.097 390 L HN 0.181 nan 8.230 nan 0.000 0.485 391 A N 1.091 123.889 122.820 -0.036 0.000 1.927 391 A HA -0.298 4.022 4.320 0.000 0.000 0.220 391 A C 2.423 179.971 177.584 -0.060 0.000 1.185 391 A CA 2.204 54.206 52.037 -0.058 0.000 0.639 391 A CB -0.629 18.321 19.000 -0.083 0.000 0.820 391 A HN 0.394 nan 8.150 nan 0.000 0.451 392 A N -0.470 122.300 122.820 -0.083 0.000 2.121 392 A HA 0.180 4.500 4.320 0.000 0.000 0.218 392 A C 1.614 179.110 177.584 -0.146 0.000 1.154 392 A CA 1.495 53.480 52.037 -0.088 0.000 0.679 392 A CB -1.384 17.559 19.000 -0.096 0.000 0.795 392 A HN 0.826 nan 8.150 nan 0.000 0.458 393 T N -2.614 111.828 114.554 -0.187 0.000 2.856 393 T HA 0.239 4.589 4.350 0.000 0.000 0.306 393 T C 1.315 175.956 174.700 -0.100 0.000 1.062 393 T CA 0.499 62.493 62.100 -0.178 0.000 1.083 393 T CB 0.744 69.531 68.868 -0.134 0.000 0.984 393 T HN 0.481 nan 8.240 nan 0.000 0.542 394 T N -0.402 114.102 114.554 -0.083 0.000 2.821 394 T HA -0.089 4.261 4.350 0.000 0.000 0.267 394 T C 1.368 176.050 174.700 -0.030 0.000 1.046 394 T CA 1.147 63.210 62.100 -0.063 0.000 1.139 394 T CB -0.602 68.234 68.868 -0.053 0.000 0.871 394 T HN 0.715 nan 8.240 nan 0.000 0.454 395 E N 2.002 122.194 120.200 -0.014 0.000 2.510 395 E HA 0.339 4.689 4.350 0.000 0.000 0.202 395 E C 0.667 177.268 176.600 0.001 0.000 1.072 395 E CA 0.393 56.792 56.400 -0.001 0.000 0.883 395 E CB -0.535 29.162 29.700 -0.005 0.000 0.818 395 E HN 0.768 nan 8.360 nan 0.000 0.548 396 A N 2.192 125.007 122.820 -0.008 0.000 2.309 396 A HA 0.383 4.703 4.320 0.000 0.000 0.298 396 A C -2.196 175.395 177.584 0.012 0.000 1.165 396 A CA -1.641 50.396 52.037 -0.000 0.000 0.821 396 A CB 0.156 19.146 19.000 -0.017 0.000 1.102 396 A HN -0.060 nan 8.150 nan 0.000 0.500 397 P HA 0.398 nan 4.420 nan 0.000 0.266 397 P C 0.286 177.614 177.300 0.048 0.000 1.215 397 P CA 0.856 63.984 63.100 0.048 0.000 0.763 397 P CB 0.705 32.450 31.700 0.076 0.000 0.806 398 G N 2.793 111.619 108.800 0.045 0.000 2.356 398 G HA2 0.440 4.400 3.960 0.000 0.000 0.300 398 G HA3 0.440 4.400 3.960 0.000 0.000 0.300 398 G C -1.996 172.924 174.900 0.034 0.000 1.331 398 G CA -0.753 44.381 45.100 0.057 0.000 0.905 398 G HN 0.698 nan 8.290 nan 0.000 0.587 399 E N -2.192 118.039 120.200 0.051 0.000 3.397 399 E HA 0.479 4.830 4.350 0.000 0.000 0.380 399 E C -1.850 174.730 176.600 -0.033 0.000 0.989 399 E CA -0.879 55.520 56.400 -0.003 0.000 0.783 399 E CB 0.864 30.511 29.700 -0.088 0.000 1.334 399 E HN 1.011 nan 8.360 nan 0.000 0.457 400 Y N 2.353 122.690 120.300 0.062 0.000 3.513 400 Y HA 0.228 4.778 4.550 0.000 0.000 0.185 400 Y C -1.629 174.302 175.900 0.051 0.000 0.618 400 Y CA -0.984 57.131 58.100 0.025 0.000 1.109 400 Y CB 0.040 38.524 38.460 0.041 0.000 1.215 400 Y HN 0.723 nan 8.280 nan 0.000 0.633 401 F N 0.691 120.647 119.950 0.010 0.000 2.371 401 F HA 0.632 5.159 4.527 0.000 0.000 0.329 401 F C -0.740 174.977 175.800 -0.138 0.000 1.107 401 F CA -0.291 57.707 58.000 -0.003 0.000 1.137 401 F CB 0.652 39.645 39.000 -0.011 0.000 1.214 401 F HN -0.078 nan 8.300 nan 0.000 0.536 402 F N 2.656 122.419 119.950 -0.312 0.000 2.539 402 F HA 0.211 4.738 4.527 0.000 0.000 0.328 402 F C 0.652 176.317 175.800 -0.224 0.000 1.148 402 F CA -0.431 57.472 58.000 -0.162 0.000 0.940 402 F CB 1.968 40.867 39.000 -0.169 0.000 1.194 402 F HN 0.351 nan 8.300 nan 0.000 0.438 403 S N 1.533 117.382 115.700 0.249 0.000 2.575 403 S HA -0.017 4.453 4.470 0.000 0.000 0.215 403 S C 1.269 175.967 174.600 0.163 0.000 0.966 403 S CA 0.359 58.716 58.200 0.262 0.000 0.911 403 S CB -0.165 63.205 63.200 0.284 0.000 0.780 403 S HN 0.622 nan 8.310 nan 0.000 0.514 404 D N 0.947 121.448 120.400 0.167 0.000 2.123 404 D HA 0.121 4.762 4.640 0.000 0.000 0.200 404 D C 1.629 177.945 176.300 0.027 0.000 0.976 404 D CA 1.479 55.534 54.000 0.092 0.000 0.831 404 D CB -0.127 40.722 40.800 0.081 0.000 0.974 404 D HN 0.529 nan 8.370 nan 0.000 0.469 405 G N -0.591 108.203 108.800 -0.010 0.000 2.610 405 G HA2 0.359 4.319 3.960 0.000 0.000 0.171 405 G HA3 0.359 4.319 3.960 0.000 0.000 0.171 405 G C 0.375 175.239 174.900 -0.060 0.000 1.281 405 G CA 0.249 45.324 45.100 -0.041 0.000 0.691 405 G HN 0.255 nan 8.290 nan 0.000 0.691 406 I N -1.775 118.733 120.570 -0.105 0.000 3.457 406 I HA 0.713 4.883 4.170 0.000 0.000 0.307 406 I C -0.715 175.294 176.117 -0.180 0.000 1.138 406 I CA -1.491 59.741 61.300 -0.112 0.000 0.974 406 I CB 1.891 39.844 38.000 -0.079 0.000 1.324 406 I HN -0.111 nan 8.210 nan 0.000 0.485 407 R N 2.256 122.681 120.500 -0.125 0.000 2.449 407 R HA 0.561 4.901 4.340 0.000 0.000 0.296 407 R C -0.961 175.288 176.300 -0.085 0.000 1.047 407 R CA -0.131 55.899 56.100 -0.115 0.000 1.018 407 R CB 0.483 30.764 30.300 -0.032 0.000 0.962 407 R HN 0.424 nan 8.270 nan 0.000 0.428 408 L N 2.923 124.096 121.223 -0.083 0.000 2.705 408 L HA 0.403 4.743 4.340 0.000 0.000 0.260 408 L C -1.717 175.165 176.870 0.021 0.000 0.921 408 L CA -0.604 54.222 54.840 -0.025 0.000 0.948 408 L CB 1.892 43.941 42.059 -0.015 0.000 1.427 408 L HN 0.569 nan 8.230 nan 0.000 0.432 409 K N 3.559 123.983 120.400 0.041 0.000 2.372 409 K HA 0.754 5.074 4.320 0.000 0.000 0.251 409 K C -1.189 175.437 176.600 0.044 0.000 1.055 409 K CA -0.861 55.477 56.287 0.085 0.000 0.879 409 K CB 1.405 33.959 32.500 0.090 0.000 1.384 409 K HN 0.254 nan 8.250 nan 0.000 0.465 410 K N 0.827 121.272 120.400 0.074 0.000 2.378 410 K HA 0.406 4.726 4.320 0.000 0.000 0.252 410 K C -1.434 175.268 176.600 0.170 0.000 0.931 410 K CA -0.716 55.603 56.287 0.053 0.000 0.794 410 K CB 1.632 34.103 32.500 -0.049 0.000 1.181 410 K HN 0.532 nan 8.250 nan 0.000 0.425 411 Y N 1.845 122.141 120.300 -0.007 0.000 2.376 411 Y HA 0.489 5.039 4.550 0.000 0.000 0.340 411 Y C -0.653 175.244 175.900 -0.005 0.000 0.965 411 Y CA -1.371 56.729 58.100 0.001 0.000 1.078 411 Y CB 1.459 39.920 38.460 0.002 0.000 1.193 411 Y HN 0.637 nan 8.280 nan 0.000 0.452 412 R N 3.065 123.564 120.500 -0.001 0.000 2.744 412 R HA 0.810 5.150 4.340 0.000 0.000 0.279 412 R C -1.128 175.026 176.300 -0.244 0.000 0.977 412 R CA -0.662 55.357 56.100 -0.134 0.000 0.906 412 R CB 1.892 32.189 30.300 -0.005 0.000 1.197 412 R HN 0.917 nan 8.270 nan 0.000 0.463 413 G N 2.545 111.216 108.800 -0.216 0.000 2.725 413 G HA2 0.338 4.298 3.960 0.000 0.000 0.288 413 G HA3 0.338 4.298 3.960 0.000 0.000 0.288 413 G C -0.246 174.594 174.900 -0.100 0.000 1.399 413 G CA -1.078 43.915 45.100 -0.179 0.000 0.859 413 G HN 0.717 nan 8.290 nan 0.000 0.479 450 K N 1.393 121.721 120.400 -0.119 0.000 4.480 450 K HA -0.079 4.241 4.320 0.000 0.000 0.360 450 K C 0.671 177.160 176.600 -0.185 0.000 0.700 450 K CA 0.982 57.143 56.287 -0.211 0.000 0.814 450 K CB -0.807 31.495 32.500 -0.330 0.000 1.994 450 K HN 0.511 nan 8.250 nan 0.000 0.317 451 G N 2.541 111.258 108.800 -0.138 0.000 2.597 451 G HA2 -0.100 3.860 3.960 0.000 0.000 0.283 451 G HA3 -0.100 3.860 3.960 0.000 0.000 0.283 451 G C 0.033 174.911 174.900 -0.038 0.000 1.319 451 G CA -0.009 45.049 45.100 -0.071 0.000 1.054 451 G HN 0.649 nan 8.290 nan 0.000 0.583 452 S N -1.479 114.238 115.700 0.028 0.000 2.579 452 S HA 0.053 4.523 4.470 0.000 0.000 0.275 452 S C 1.746 176.405 174.600 0.098 0.000 1.345 452 S CA -0.787 57.464 58.200 0.084 0.000 1.031 452 S CB 0.306 63.613 63.200 0.178 0.000 0.892 452 S HN 0.329 nan 8.310 nan 0.000 0.529 453 I N 3.336 123.934 120.570 0.046 0.000 2.700 453 I HA -0.099 4.071 4.170 0.000 0.000 0.261 453 I C 1.710 177.803 176.117 -0.041 0.000 1.219 453 I CA 1.244 62.553 61.300 0.014 0.000 1.463 453 I CB -1.306 36.634 38.000 -0.100 0.000 1.092 453 I HN 0.744 nan 8.210 nan 0.000 0.452 454 H N 0.257 119.403 119.070 0.126 0.000 2.556 454 H HA 0.031 4.587 4.556 0.000 0.000 0.268 454 H C 1.614 177.002 175.328 0.100 0.000 0.996 454 H CA 0.481 56.602 56.048 0.121 0.000 1.157 454 H CB 0.661 30.497 29.762 0.123 0.000 1.355 454 H HN 0.243 nan 8.280 nan 0.000 0.597 455 K N -0.400 120.119 120.400 0.198 0.000 2.325 455 K HA 0.018 4.338 4.320 0.000 0.000 0.203 455 K C 1.791 178.538 176.600 0.244 0.000 1.128 455 K CA -0.117 56.275 56.287 0.174 0.000 0.931 455 K CB -0.538 32.039 32.500 0.128 0.000 1.125 455 K HN 0.043 nan 8.250 nan 0.000 0.487 456 F N 2.656 122.641 119.950 0.060 0.000 2.031 456 F HA -0.192 4.335 4.527 0.000 0.000 0.295 456 F C 2.183 178.068 175.800 0.142 0.000 1.133 456 F CA 1.097 59.156 58.000 0.099 0.000 1.188 456 F CB -0.700 38.331 39.000 0.051 0.000 0.974 456 F HN -0.294 nan 8.300 nan 0.000 0.473 457 V N 1.248 121.211 119.914 0.082 0.000 2.278 457 V HA -0.291 3.829 4.120 0.000 0.000 0.251 457 V C -0.382 175.686 176.094 -0.044 0.000 1.062 457 V CA 2.653 64.919 62.300 -0.057 0.000 1.038 457 V CB -1.873 29.940 31.823 -0.016 0.000 0.646 457 V HN 0.219 nan 8.190 nan 0.000 0.447 458 P HA -0.198 nan 4.420 nan 0.000 0.216 458 P C 1.585 178.900 177.300 0.025 0.000 1.150 458 P CA 1.497 64.617 63.100 0.033 0.000 0.837 458 P CB -0.134 31.608 31.700 0.070 0.000 0.786 459 Y N 0.214 120.474 120.300 -0.066 0.000 2.242 459 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 459 Y C 1.906 177.715 175.900 -0.153 0.000 1.137 459 Y CA 1.340 59.391 58.100 -0.081 0.000 1.181 459 Y CB -1.018 37.424 38.460 -0.029 0.000 0.989 459 Y HN -0.196 nan 8.280 nan 0.000 0.527 460 L N -0.257 120.711 121.223 -0.425 0.000 2.005 460 L HA -0.221 4.120 4.340 0.000 0.000 0.207 460 L C 2.477 179.143 176.870 -0.340 0.000 1.072 460 L CA 1.625 56.159 54.840 -0.509 0.000 0.744 460 L CB -0.706 41.097 42.059 -0.426 0.000 0.895 460 L HN 0.228 nan 8.230 nan 0.000 0.433 461 I N 0.174 120.616 120.570 -0.213 0.000 2.236 461 I HA -0.357 3.813 4.170 0.000 0.000 0.249 461 I C 2.811 178.848 176.117 -0.132 0.000 1.102 461 I CA 1.242 62.462 61.300 -0.134 0.000 1.365 461 I CB -0.524 37.429 38.000 -0.078 0.000 1.051 461 I HN 0.265 nan 8.210 nan 0.000 0.420 462 A N 1.029 123.747 122.820 -0.170 0.000 1.858 462 A HA -0.146 4.175 4.320 0.000 0.000 0.216 462 A C 2.486 179.983 177.584 -0.145 0.000 1.190 462 A CA 2.022 53.973 52.037 -0.143 0.000 0.617 462 A CB -1.504 17.407 19.000 -0.148 0.000 0.827 462 A HN 0.445 nan 8.150 nan 0.000 0.443 463 G N -0.138 108.498 108.800 -0.273 0.000 2.418 463 G HA2 -0.191 3.770 3.960 0.000 0.000 0.217 463 G HA3 -0.191 3.770 3.960 0.000 0.000 0.217 463 G C 1.527 176.366 174.900 -0.101 0.000 1.158 463 G CA 1.156 46.138 45.100 -0.196 0.000 0.771 463 G HN 0.488 nan 8.290 nan 0.000 0.545 464 I N 0.152 120.642 120.570 -0.133 0.000 2.252 464 I HA -0.199 3.971 4.170 0.000 0.000 0.245 464 I C 3.016 179.110 176.117 -0.039 0.000 1.102 464 I CA 1.112 62.359 61.300 -0.087 0.000 1.385 464 I CB -0.314 37.629 38.000 -0.095 0.000 1.064 464 I HN 0.245 nan 8.210 nan 0.000 0.414 465 Q N -0.309 119.478 119.800 -0.022 0.000 2.050 465 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 465 Q C 2.247 178.288 176.000 0.067 0.000 0.980 465 Q CA 1.538 57.355 55.803 0.022 0.000 0.840 465 Q CB -0.356 28.395 28.738 0.023 0.000 0.898 465 Q HN 0.607 nan 8.270 nan 0.000 0.424 466 H N -0.369 118.666 119.070 -0.058 0.000 2.387 466 H HA -0.104 4.452 4.556 0.000 0.000 0.299 466 H C 2.256 177.549 175.328 -0.059 0.000 1.099 466 H CA 1.232 57.244 56.048 -0.060 0.000 1.315 466 H CB 0.347 30.062 29.762 -0.078 0.000 1.380 466 H HN 0.151 nan 8.280 nan 0.000 0.513 467 S N -0.510 115.146 115.700 -0.073 0.000 2.356 467 S HA -0.154 4.316 4.470 0.000 0.000 0.223 467 S C 2.452 176.990 174.600 -0.102 0.000 1.032 467 S CA 1.191 59.314 58.200 -0.128 0.000 1.005 467 S CB -0.493 62.656 63.200 -0.086 0.000 0.867 467 S HN 0.575 nan 8.310 nan 0.000 0.449 468 C N 1.195 120.471 119.300 -0.040 0.000 2.435 468 C HA -0.025 4.436 4.460 0.000 0.000 0.279 468 C C 2.738 177.753 174.990 0.041 0.000 1.321 468 C CA 1.018 60.039 59.018 0.006 0.000 1.752 468 C CB -1.407 26.354 27.740 0.035 0.000 1.959 468 C HN 0.757 nan 8.230 nan 0.000 0.500 469 Q N 1.329 121.137 119.800 0.013 0.000 2.020 469 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 469 Q C 1.509 177.395 176.000 -0.189 0.000 0.982 469 Q CA 2.224 58.001 55.803 -0.042 0.000 0.838 469 Q CB -0.237 28.456 28.738 -0.075 0.000 0.899 469 Q HN 0.521 nan 8.270 nan 0.000 0.423 470 D N 0.913 121.163 120.400 -0.250 0.000 2.203 470 D HA -0.206 4.434 4.640 0.000 0.000 0.199 470 D C 1.771 177.977 176.300 -0.157 0.000 0.997 470 D CA 1.743 55.597 54.000 -0.243 0.000 0.863 470 D CB -0.362 40.275 40.800 -0.272 0.000 0.928 470 D HN 0.686 nan 8.370 nan 0.000 0.458 471 I N -4.354 116.151 120.570 -0.108 0.000 3.793 471 I HA 0.287 4.458 4.170 0.000 0.000 0.315 471 I C 1.317 177.430 176.117 -0.007 0.000 1.275 471 I CA 0.653 61.914 61.300 -0.065 0.000 1.214 471 I CB 0.075 38.033 38.000 -0.070 0.000 1.018 471 I HN 0.059 nan 8.210 nan 0.000 0.439 472 G N 1.536 110.342 108.800 0.009 0.000 2.157 472 G HA2 -0.207 3.754 3.960 0.000 0.000 0.248 472 G HA3 -0.207 3.754 3.960 0.000 0.000 0.248 472 G C 0.323 175.446 174.900 0.372 0.000 0.979 472 G CA 0.010 45.191 45.100 0.135 0.000 0.650 472 G HN 0.925 nan 8.290 nan 0.000 0.529 473 A N -0.451 122.524 122.820 0.258 0.000 2.316 473 A HA 0.803 5.123 4.320 0.000 0.000 0.284 473 A C 0.864 178.520 177.584 0.120 0.000 1.115 473 A CA 0.388 52.515 52.037 0.151 0.000 0.812 473 A CB 0.716 19.756 19.000 0.066 0.000 1.064 473 A HN 0.291 nan 8.150 nan 0.000 0.489 474 K N 0.197 120.519 120.400 -0.129 0.000 2.387 474 K HA 0.198 4.518 4.320 0.000 0.000 0.203 474 K C -0.427 176.092 176.600 -0.137 0.000 1.030 474 K CA 0.619 56.727 56.287 -0.298 0.000 1.099 474 K CB 0.438 32.566 32.500 -0.621 0.000 0.863 474 K HN 0.817 nan 8.250 nan 0.000 0.529 475 S N -1.541 114.121 115.700 -0.064 0.000 2.558 475 S HA 0.230 4.700 4.470 0.000 0.000 0.277 475 S C 0.412 175.007 174.600 -0.009 0.000 1.143 475 S CA -0.892 57.286 58.200 -0.037 0.000 0.865 475 S CB 0.595 63.768 63.200 -0.045 0.000 1.102 475 S HN 0.004 nan 8.310 nan 0.000 0.454 476 L N 0.946 122.168 121.223 -0.001 0.000 2.187 476 L HA -0.109 4.231 4.340 0.000 0.000 0.213 476 L C 2.451 179.336 176.870 0.026 0.000 1.100 476 L CA 1.681 56.528 54.840 0.011 0.000 0.765 476 L CB -0.977 41.088 42.059 0.010 0.000 0.904 476 L HN 0.868 nan 8.230 nan 0.000 0.437 477 T N -1.637 112.929 114.554 0.020 0.000 2.896 477 T HA -0.215 4.135 4.350 0.000 0.000 0.263 477 T C 1.814 176.539 174.700 0.042 0.000 1.050 477 T CA 0.972 63.093 62.100 0.034 0.000 1.140 477 T CB -0.037 68.843 68.868 0.019 0.000 0.877 477 T HN 0.357 nan 8.240 nan 0.000 0.457 478 Q N 0.776 120.590 119.800 0.022 0.000 2.378 478 Q HA -0.016 4.324 4.340 0.000 0.000 0.205 478 Q C 1.927 177.953 176.000 0.042 0.000 0.954 478 Q CA 0.586 56.404 55.803 0.026 0.000 0.901 478 Q CB -0.023 28.712 28.738 -0.005 0.000 0.981 478 Q HN 0.346 nan 8.270 nan 0.000 0.483 479 V N 0.456 120.394 119.914 0.039 0.000 2.407 479 V HA -0.153 3.967 4.120 0.000 0.000 0.245 479 V C 2.204 178.334 176.094 0.060 0.000 1.041 479 V CA 1.658 63.981 62.300 0.038 0.000 1.040 479 V CB -0.434 31.404 31.823 0.025 0.000 0.671 479 V HN 0.315 nan 8.190 nan 0.000 0.455 480 R N 0.398 120.949 120.500 0.085 0.000 2.092 480 R HA -0.039 4.301 4.340 0.000 0.000 0.231 480 R C 2.421 178.861 176.300 0.234 0.000 1.119 480 R CA 1.369 57.548 56.100 0.133 0.000 0.970 480 R CB -0.529 29.889 30.300 0.197 0.000 0.864 480 R HN 0.515 nan 8.270 nan 0.000 0.440 481 A N 0.831 123.766 122.820 0.192 0.000 1.969 481 A HA -0.127 4.194 4.320 0.000 0.000 0.218 481 A C 2.087 179.772 177.584 0.168 0.000 1.169 481 A CA 1.161 53.314 52.037 0.194 0.000 0.635 481 A CB -0.324 18.740 19.000 0.107 0.000 0.810 481 A HN 0.188 nan 8.150 nan 0.000 0.445 482 M N -1.060 118.610 119.600 0.117 0.000 2.296 482 M HA -0.107 4.373 4.480 0.000 0.000 0.265 482 M C 2.255 178.621 176.300 0.110 0.000 1.064 482 M CA 1.875 57.232 55.300 0.094 0.000 1.109 482 M CB -0.284 32.350 32.600 0.057 0.000 1.396 482 M HN 0.719 nan 8.290 nan 0.000 0.430 483 M N -1.874 117.793 119.600 0.111 0.000 2.357 483 M HA 0.004 4.484 4.480 0.000 0.000 0.266 483 M C 1.357 177.735 176.300 0.131 0.000 1.095 483 M CA 1.695 57.080 55.300 0.142 0.000 1.156 483 M CB -0.770 31.924 32.600 0.157 0.000 1.365 483 M HN -0.023 nan 8.290 nan 0.000 0.447 484 Y N 1.463 121.859 120.300 0.161 0.000 2.439 484 Y HA 0.001 4.551 4.550 0.000 0.000 0.292 484 Y C 2.815 178.781 175.900 0.109 0.000 1.130 484 Y CA 1.358 59.537 58.100 0.132 0.000 1.254 484 Y CB -0.594 37.912 38.460 0.076 0.000 1.000 484 Y HN 0.615 nan 8.280 nan 0.000 0.554 485 S N -2.081 113.759 115.700 0.234 0.000 2.478 485 S HA 0.269 4.739 4.470 0.000 0.000 0.222 485 S C 1.932 176.612 174.600 0.134 0.000 1.008 485 S CA 0.577 58.871 58.200 0.158 0.000 0.928 485 S CB 0.042 63.314 63.200 0.120 0.000 0.781 485 S HN 0.519 nan 8.310 nan 0.000 0.518 486 G N 1.290 110.176 108.800 0.145 0.000 2.176 486 G HA2 -0.300 3.660 3.960 0.000 0.000 0.232 486 G HA3 -0.300 3.660 3.960 0.000 0.000 0.232 486 G C 0.579 175.539 174.900 0.101 0.000 0.986 486 G CA 0.510 45.688 45.100 0.131 0.000 0.643 486 G HN 0.583 nan 8.290 nan 0.000 0.522 487 E N -0.553 119.699 120.200 0.087 0.000 2.106 487 E HA 0.063 4.413 4.350 0.000 0.000 0.192 487 E C 1.234 177.856 176.600 0.038 0.000 0.984 487 E CA 0.430 56.865 56.400 0.058 0.000 0.806 487 E CB -0.031 29.702 29.700 0.056 0.000 0.750 487 E HN 0.520 nan 8.360 nan 0.000 0.458 488 L N 2.291 123.537 121.223 0.039 0.000 2.319 488 L HA 0.186 4.526 4.340 0.000 0.000 0.280 488 L C -1.023 175.827 176.870 -0.034 0.000 1.099 488 L CA 0.117 54.930 54.840 -0.044 0.000 0.828 488 L CB 0.879 42.901 42.059 -0.061 0.000 1.150 488 L HN -0.157 nan 8.230 nan 0.000 0.442 489 K N 5.610 125.941 120.400 -0.115 0.000 2.292 489 K HA 0.466 4.786 4.320 0.000 0.000 0.257 489 K C -1.094 175.452 176.600 -0.089 0.000 0.940 489 K CA -0.336 55.950 56.287 -0.001 0.000 0.811 489 K CB 1.651 34.165 32.500 0.023 0.000 1.120 489 K HN 0.315 nan 8.250 nan 0.000 0.428 490 F N 0.472 120.462 119.950 0.067 0.000 2.541 490 F HA 0.431 4.958 4.527 0.000 0.000 0.331 490 F C 0.502 176.337 175.800 0.058 0.000 1.057 490 F CA -0.944 57.123 58.000 0.111 0.000 0.975 490 F CB 1.486 40.571 39.000 0.141 0.000 1.246 490 F HN 0.447 nan 8.300 nan 0.000 0.484 491 E N 1.307 121.693 120.200 0.309 0.000 2.263 491 E HA 0.292 4.642 4.350 0.000 0.000 0.268 491 E C -1.289 175.421 176.600 0.184 0.000 0.884 491 E CA -0.904 55.597 56.400 0.168 0.000 0.766 491 E CB 1.590 31.354 29.700 0.107 0.000 1.196 491 E HN 0.554 nan 8.360 nan 0.000 0.416 492 K N 3.080 123.536 120.400 0.093 0.000 2.237 492 K HA 0.298 4.618 4.320 0.000 0.000 0.270 492 K C -0.548 176.102 176.600 0.083 0.000 1.015 492 K CA -0.266 56.071 56.287 0.083 0.000 0.949 492 K CB 0.802 33.290 32.500 -0.020 0.000 0.976 492 K HN 0.437 nan 8.250 nan 0.000 0.472 493 R N 1.705 122.263 120.500 0.096 0.000 2.494 493 R HA 0.174 4.514 4.340 0.000 0.000 0.305 493 R C -0.397 175.933 176.300 0.050 0.000 0.959 493 R CA -0.683 55.457 56.100 0.067 0.000 0.864 493 R CB 1.854 32.196 30.300 0.070 0.000 1.159 493 R HN 0.910 nan 8.270 nan 0.000 0.446 494 T N -0.921 113.653 114.554 0.034 0.000 2.748 494 T HA -0.017 4.333 4.350 0.000 0.000 0.304 494 T C 1.407 176.123 174.700 0.028 0.000 1.041 494 T CA -0.128 61.986 62.100 0.025 0.000 1.033 494 T CB 1.455 70.333 68.868 0.017 0.000 0.995 494 T HN 0.505 nan 8.240 nan 0.000 0.536 495 S N 0.766 116.480 115.700 0.023 0.000 2.380 495 S HA -0.148 4.322 4.470 0.000 0.000 0.217 495 S C 2.362 176.975 174.600 0.022 0.000 1.036 495 S CA 1.814 60.028 58.200 0.024 0.000 1.050 495 S CB -1.231 61.980 63.200 0.018 0.000 1.016 495 S HN 0.780 nan 8.310 nan 0.000 0.419 496 S N 1.359 117.070 115.700 0.018 0.000 2.400 496 S HA -0.170 4.300 4.470 0.000 0.000 0.234 496 S C 2.060 176.671 174.600 0.018 0.000 1.049 496 S CA 1.320 59.529 58.200 0.016 0.000 1.039 496 S CB -0.943 62.264 63.200 0.013 0.000 0.856 496 S HN 0.721 nan 8.310 nan 0.000 0.465 497 A N 1.055 123.887 122.820 0.020 0.000 1.841 497 A HA -0.141 4.179 4.320 0.000 0.000 0.216 497 A C 1.387 178.986 177.584 0.025 0.000 1.199 497 A CA 1.223 53.273 52.037 0.022 0.000 0.621 497 A CB -0.824 18.191 19.000 0.025 0.000 0.835 497 A HN 0.595 nan 8.150 nan 0.000 0.445 498 Q N 0.000 119.818 119.800 0.030 0.000 2.315 498 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 498 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 498 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481