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 3hgs_1_B DATA FIRST_RESID 10 DATA SEQUENCE NPLFSPYKMG KFNLSHRVVL APMTRCRALN NIPQAALGEY YEQRATAGGF DATA SEQUENCE LITEGTMISP TSAGFPHVPG IFTKEQVREW KKIVDVVHAK GAVIFCQLWH DATA SEQUENCE VGRASHEVYQ PAGAAPISST EKPISNRWRI LMPDGTHGIY PKPRAIGTYE DATA SEQUENCE ISQVVEDYRR SALNAIEAGF DGIEIHGAHG YLIDQFLKDG INDRTDEYGG DATA SEQUENCE SLANRCKFIT QVVQAVVSAI GADRVGVRVS PAIDHLDAMD SNPLSLGLAV DATA SEQUENCE VERLNKIQLH SGSKLAYLHV TQPXXXXXXX XXXXXXXSEE EEARLMRTLR DATA SEQUENCE NAYQGTFICS GGYTRELGIE AVAQGDADLV SYGRLFISNP DLVMRIKLNA DATA SEQUENCE PLNKYNRKTF YTQDPVVGYT DYPFLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.629 175.510 0.199 0.000 1.280 10 N CA 0.000 53.135 53.050 0.142 0.000 0.885 10 N CB 0.000 38.587 38.487 0.167 0.000 1.341 11 P HA -0.165 nan 4.420 nan 0.000 0.215 11 P C 1.392 178.767 177.300 0.126 0.000 1.163 11 P CA 1.101 64.273 63.100 0.121 0.000 0.894 11 P CB 0.241 31.994 31.700 0.088 0.000 0.791 12 L N -3.002 118.300 121.223 0.131 0.000 2.270 12 L HA -0.187 4.154 4.340 0.001 0.000 0.217 12 L C 1.464 178.242 176.870 -0.154 0.000 1.107 12 L CA 1.271 56.115 54.840 0.007 0.000 0.772 12 L CB -0.692 41.374 42.059 0.011 0.000 0.902 12 L HN -0.017 nan 8.230 nan 0.000 0.439 13 F N -1.003 119.000 119.950 0.087 0.000 2.647 13 F HA 0.107 4.634 4.527 0.000 0.000 0.300 13 F C 1.325 177.185 175.800 0.101 0.000 1.106 13 F CA -0.578 57.487 58.000 0.108 0.000 1.313 13 F CB 0.028 39.070 39.000 0.070 0.000 1.007 13 F HN -0.085 nan 8.300 nan 0.000 0.536 14 S N 0.409 116.222 115.700 0.189 0.000 2.489 14 S HA 0.460 4.930 4.470 0.001 0.000 0.277 14 S C -2.683 171.997 174.600 0.133 0.000 1.230 14 S CA -1.687 56.602 58.200 0.149 0.000 1.053 14 S CB 0.997 64.270 63.200 0.122 0.000 0.955 14 S HN -0.143 nan 8.310 nan 0.000 0.488 15 P HA 0.070 nan 4.420 nan 0.000 0.264 15 P C -1.239 176.141 177.300 0.133 0.000 1.179 15 P CA 0.290 63.450 63.100 0.099 0.000 0.763 15 P CB 0.016 31.754 31.700 0.063 0.000 0.806 16 Y N 1.999 122.290 120.300 -0.016 0.000 2.421 16 Y HA 0.415 4.965 4.550 0.000 0.000 0.339 16 Y C -0.364 175.520 175.900 -0.027 0.000 0.996 16 Y CA -1.229 56.857 58.100 -0.023 0.000 1.046 16 Y CB 1.912 40.348 38.460 -0.040 0.000 1.226 16 Y HN 0.130 nan 8.280 nan 0.000 0.445 17 K N 7.460 127.353 120.400 -0.845 0.000 2.292 17 K HA 0.387 4.707 4.320 0.001 0.000 0.270 17 K C -1.040 175.165 176.600 -0.658 0.000 1.062 17 K CA -0.576 55.384 56.287 -0.546 0.000 0.916 17 K CB 0.524 32.816 32.500 -0.347 0.000 1.166 17 K HN 0.877 nan 8.250 nan 0.000 0.458 18 M N 5.789 125.255 119.600 -0.223 0.000 2.080 18 M HA 0.230 4.710 4.480 0.001 0.000 0.350 18 M C 0.393 176.753 176.300 0.100 0.000 1.143 18 M CA 0.504 55.813 55.300 0.015 0.000 1.064 18 M CB 0.378 33.010 32.600 0.053 0.000 1.429 18 M HN 0.959 nan 8.290 nan 0.000 0.418 19 G N 5.035 113.864 108.800 0.047 0.000 2.583 19 G HA2 -0.413 3.547 3.960 0.001 0.000 0.292 19 G HA3 -0.413 3.547 3.960 0.001 0.000 0.292 19 G C -0.020 174.838 174.900 -0.070 0.000 1.203 19 G CA 0.770 45.894 45.100 0.039 0.000 0.987 19 G HN 0.912 nan 8.290 nan 0.000 0.554 20 K N 0.397 120.670 120.400 -0.211 0.000 2.417 20 K HA 0.507 4.828 4.320 0.001 0.000 0.196 20 K C 0.291 176.653 176.600 -0.396 0.000 1.023 20 K CA 0.244 56.334 56.287 -0.327 0.000 1.122 20 K CB -0.180 32.085 32.500 -0.391 0.000 0.850 20 K HN 0.317 nan 8.250 nan 0.000 0.521 21 F N 1.745 121.647 119.950 -0.080 0.000 2.405 21 F HA 0.338 4.865 4.527 0.000 0.000 0.355 21 F C 0.124 175.857 175.800 -0.111 0.000 1.121 21 F CA -1.141 56.806 58.000 -0.088 0.000 1.112 21 F CB 0.696 39.626 39.000 -0.117 0.000 1.126 21 F HN -0.059 nan 8.300 nan 0.000 0.481 22 N N 5.394 124.137 118.700 0.071 0.000 2.469 22 N HA 0.235 4.976 4.740 0.001 0.000 0.239 22 N C -0.640 174.883 175.510 0.022 0.000 1.053 22 N CA -0.150 52.907 53.050 0.010 0.000 0.937 22 N CB 0.980 39.464 38.487 -0.004 0.000 1.163 22 N HN 0.521 nan 8.380 nan 0.000 0.509 23 L N 1.611 122.834 121.223 0.001 0.000 2.319 23 L HA 0.101 4.441 4.340 0.001 0.000 0.280 23 L C 1.807 178.654 176.870 -0.038 0.000 1.099 23 L CA -0.309 54.504 54.840 -0.045 0.000 0.828 23 L CB 0.867 42.897 42.059 -0.048 0.000 1.150 23 L HN 0.508 nan 8.230 nan 0.000 0.442 24 S N 1.295 116.954 115.700 -0.068 0.000 2.428 24 S HA -0.082 4.388 4.470 0.001 0.000 0.230 24 S C 0.388 175.033 174.600 0.075 0.000 1.014 24 S CA 0.525 58.745 58.200 0.035 0.000 0.957 24 S CB -0.342 62.922 63.200 0.108 0.000 0.784 24 S HN 0.841 nan 8.310 nan 0.000 0.499 25 H N -1.469 117.591 119.070 -0.017 0.000 2.985 25 H HA 0.726 5.282 4.556 0.000 0.000 0.360 25 H C -0.332 174.908 175.328 -0.147 0.000 1.221 25 H CA -1.328 54.610 56.048 -0.183 0.000 1.121 25 H CB 0.821 30.303 29.762 -0.466 0.000 1.854 25 H HN -0.132 nan 8.280 nan 0.000 0.551 26 R N 0.808 121.285 120.500 -0.039 0.000 2.480 26 R HA 0.300 4.640 4.340 0.001 0.000 0.277 26 R C -0.612 175.706 176.300 0.029 0.000 1.008 26 R CA -0.157 55.911 56.100 -0.053 0.000 1.090 26 R CB 0.437 30.672 30.300 -0.110 0.000 1.234 26 R HN 0.300 nan 8.270 nan 0.000 0.549 27 V N 1.804 121.878 119.914 0.266 0.000 2.368 27 V HA 0.186 4.307 4.120 0.001 0.000 0.266 27 V C 0.076 176.371 176.094 0.335 0.000 1.045 27 V CA -0.473 61.980 62.300 0.256 0.000 0.899 27 V CB 1.321 33.134 31.823 -0.018 0.000 1.006 27 V HN -0.083 nan 8.190 nan 0.000 0.470 28 V N 6.074 126.120 119.914 0.220 0.000 2.581 28 V HA 0.427 4.547 4.120 0.001 0.000 0.303 28 V C -0.166 175.985 176.094 0.094 0.000 1.041 28 V CA -0.839 61.490 62.300 0.047 0.000 0.907 28 V CB 1.971 33.664 31.823 -0.216 0.000 0.994 28 V HN 0.710 nan 8.190 nan 0.000 0.442 29 L N 4.737 125.816 121.223 -0.241 0.000 2.315 29 L HA 0.685 5.025 4.340 0.001 0.000 0.283 29 L C 0.611 177.285 176.870 -0.327 0.000 1.089 29 L CA 0.317 54.828 54.840 -0.548 0.000 0.833 29 L CB 0.329 41.824 42.059 -0.941 0.000 1.170 29 L HN 0.809 nan 8.230 nan 0.000 0.442 30 A N 7.807 130.534 122.820 -0.155 0.000 2.445 30 A HA 0.505 4.825 4.320 0.001 0.000 0.242 30 A C -2.287 175.212 177.584 -0.141 0.000 1.075 30 A CA -1.096 50.871 52.037 -0.117 0.000 0.777 30 A CB -0.626 18.339 19.000 -0.059 0.000 1.013 30 A HN 0.696 nan 8.150 nan 0.000 0.493 31 P HA 0.165 nan 4.420 nan 0.000 0.267 31 P C -0.929 176.289 177.300 -0.137 0.000 1.209 31 P CA 0.693 63.709 63.100 -0.139 0.000 0.763 31 P CB 0.399 31.973 31.700 -0.211 0.000 0.816 32 M N 2.212 121.775 119.600 -0.061 0.000 2.165 32 M HA 0.176 4.656 4.480 0.001 0.000 0.283 32 M C -0.074 176.194 176.300 -0.052 0.000 0.978 32 M CA -0.337 54.908 55.300 -0.092 0.000 0.948 32 M CB 2.278 34.819 32.600 -0.099 0.000 1.599 32 M HN 0.120 nan 8.290 nan 0.000 0.450 33 T N 3.697 118.180 114.554 -0.118 0.000 2.829 33 T HA 0.174 4.525 4.350 0.001 0.000 0.293 33 T C 0.999 175.738 174.700 0.065 0.000 0.970 33 T CA 0.119 62.189 62.100 -0.050 0.000 1.168 33 T CB 0.409 69.128 68.868 -0.248 0.000 0.911 33 T HN 0.508 nan 8.240 nan 0.000 0.535 34 R N 0.980 121.520 120.500 0.067 0.000 2.521 34 R HA 0.203 4.544 4.340 0.001 0.000 0.289 34 R C 0.649 176.976 176.300 0.046 0.000 0.936 34 R CA -0.190 55.920 56.100 0.017 0.000 1.089 34 R CB -0.822 29.416 30.300 -0.105 0.000 1.348 34 R HN 0.839 nan 8.270 nan 0.000 0.536 35 C N 1.663 121.036 119.300 0.122 0.000 4.350 35 C HA -0.128 4.333 4.460 0.001 0.000 0.302 35 C C 1.190 176.186 174.990 0.010 0.000 1.390 35 C CA 0.632 59.745 59.018 0.158 0.000 2.016 35 C CB -1.858 26.067 27.740 0.308 0.000 1.271 35 C HN 0.391 nan 8.230 nan 0.000 0.760 36 R N 0.105 120.514 120.500 -0.151 0.000 2.437 36 R HA 0.416 4.756 4.340 0.001 0.000 0.257 36 R C 1.134 177.338 176.300 -0.160 0.000 0.927 36 R CA 0.843 56.770 56.100 -0.289 0.000 1.078 36 R CB 0.272 30.149 30.300 -0.706 0.000 1.161 36 R HN 0.610 nan 8.270 nan 0.000 0.529 37 A N 1.694 124.483 122.820 -0.052 0.000 3.037 37 A HA 0.219 4.540 4.320 0.001 0.000 0.272 37 A C -0.141 177.462 177.584 0.032 0.000 1.723 37 A CA -0.357 51.656 52.037 -0.041 0.000 1.413 37 A CB -0.848 18.135 19.000 -0.028 0.000 1.112 37 A HN 0.219 nan 8.150 nan 0.000 0.606 38 L N 1.775 122.976 121.223 -0.037 0.000 2.678 38 L HA -0.142 4.199 4.340 0.001 0.000 0.285 38 L C 0.319 177.275 176.870 0.144 0.000 1.233 38 L CA 0.182 55.008 54.840 -0.024 0.000 0.920 38 L CB -0.265 41.711 42.059 -0.139 0.000 1.176 38 L HN 0.761 nan 8.230 nan 0.000 0.495 39 N N 3.624 122.577 118.700 0.422 0.000 2.721 39 N HA -0.245 4.495 4.740 0.001 0.000 0.249 39 N C 0.176 175.749 175.510 0.105 0.000 1.072 39 N CA 1.027 54.207 53.050 0.218 0.000 0.710 39 N CB -1.107 37.454 38.487 0.123 0.000 0.993 39 N HN 0.845 nan 8.380 nan 0.000 0.547 40 N N -1.954 116.810 118.700 0.107 0.000 2.753 40 N HA -0.192 4.549 4.740 0.001 0.000 0.251 40 N C -0.627 174.860 175.510 -0.038 0.000 1.097 40 N CA 1.033 54.112 53.050 0.048 0.000 0.786 40 N CB -0.855 37.673 38.487 0.068 0.000 1.137 40 N HN 0.480 nan 8.380 nan 0.000 0.566 41 I N 0.850 121.385 120.570 -0.059 0.000 2.355 41 I HA 0.303 4.473 4.170 0.001 0.000 0.288 41 I C -2.103 173.885 176.117 -0.215 0.000 0.999 41 I CA -2.314 58.902 61.300 -0.140 0.000 1.163 41 I CB 1.102 39.043 38.000 -0.099 0.000 1.316 41 I HN -0.337 nan 8.210 nan 0.000 0.454 42 P HA -0.003 nan 4.420 nan 0.000 0.261 42 P C -0.359 176.774 177.300 -0.279 0.000 1.173 42 P CA 0.314 63.088 63.100 -0.544 0.000 0.760 42 P CB 0.511 31.543 31.700 -1.115 0.000 0.783 43 Q N 2.060 121.756 119.800 -0.173 0.000 2.240 43 Q HA 0.434 4.774 4.340 0.001 0.000 0.260 43 Q C 1.356 177.344 176.000 -0.020 0.000 1.018 43 Q CA -0.757 54.996 55.803 -0.084 0.000 0.898 43 Q CB 0.991 29.687 28.738 -0.070 0.000 1.301 43 Q HN 0.359 nan 8.270 nan 0.000 0.469 44 A N 0.750 123.574 122.820 0.007 0.000 1.978 44 A HA -0.175 4.146 4.320 0.001 0.000 0.220 44 A C 1.937 179.581 177.584 0.100 0.000 1.170 44 A CA 2.202 54.267 52.037 0.048 0.000 0.636 44 A CB -0.733 18.290 19.000 0.038 0.000 0.810 44 A HN 0.773 nan 8.150 nan 0.000 0.448 45 A N -0.484 122.401 122.820 0.108 0.000 1.908 45 A HA -0.057 4.264 4.320 0.001 0.000 0.218 45 A C 1.988 179.773 177.584 0.335 0.000 1.181 45 A CA 1.746 53.913 52.037 0.217 0.000 0.627 45 A CB -0.544 18.566 19.000 0.184 0.000 0.818 45 A HN 0.416 nan 8.150 nan 0.000 0.445 46 L N -0.068 121.320 121.223 0.275 0.000 2.042 46 L HA -0.097 4.244 4.340 0.001 0.000 0.210 46 L C 2.760 179.866 176.870 0.393 0.000 1.076 46 L CA 1.868 56.917 54.840 0.350 0.000 0.749 46 L CB -1.173 41.071 42.059 0.309 0.000 0.893 46 L HN 0.409 nan 8.230 nan 0.000 0.432 47 G N -1.335 107.636 108.800 0.285 0.000 2.440 47 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 47 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 47 G C 1.577 176.602 174.900 0.208 0.000 1.154 47 G CA 0.830 46.081 45.100 0.251 0.000 0.767 47 G HN 0.470 nan 8.290 nan 0.000 0.552 48 E N -0.797 119.507 120.200 0.173 0.000 2.047 48 E HA -0.170 4.180 4.350 0.001 0.000 0.191 48 E C 2.061 178.719 176.600 0.098 0.000 0.987 48 E CA 0.733 57.213 56.400 0.134 0.000 0.799 48 E CB -0.292 29.488 29.700 0.132 0.000 0.752 48 E HN 0.473 nan 8.360 nan 0.000 0.449 49 Y N 0.428 120.650 120.300 -0.130 0.000 2.030 49 Y HA -0.330 4.221 4.550 0.001 0.000 0.274 49 Y C 1.913 177.651 175.900 -0.270 0.000 1.153 49 Y CA 2.235 60.087 58.100 -0.413 0.000 1.115 49 Y CB -0.799 37.142 38.460 -0.864 0.000 0.969 49 Y HN 0.128 nan 8.280 nan 0.000 0.488 50 Y N 0.673 120.927 120.300 -0.077 0.000 2.274 50 Y HA -0.172 4.379 4.550 0.001 0.000 0.290 50 Y C 2.709 178.547 175.900 -0.103 0.000 1.145 50 Y CA 1.676 59.675 58.100 -0.169 0.000 1.203 50 Y CB -0.731 37.751 38.460 0.035 0.000 0.984 50 Y HN 0.344 nan 8.280 nan 0.000 0.533 51 E N 0.245 120.520 120.200 0.126 0.000 2.072 51 E HA -0.251 4.100 4.350 0.001 0.000 0.191 51 E C 1.927 178.591 176.600 0.107 0.000 0.985 51 E CA 1.243 57.708 56.400 0.108 0.000 0.801 51 E CB -0.039 29.727 29.700 0.111 0.000 0.750 51 E HN 0.577 nan 8.360 nan 0.000 0.452 52 Q N -0.139 119.725 119.800 0.108 0.000 2.112 52 Q HA -0.180 4.160 4.340 0.001 0.000 0.206 52 Q C 2.114 178.244 176.000 0.218 0.000 0.987 52 Q CA 1.589 57.546 55.803 0.256 0.000 0.858 52 Q CB -0.102 28.755 28.738 0.198 0.000 0.905 52 Q HN 0.193 nan 8.270 nan 0.000 0.420 53 R N -0.033 120.483 120.500 0.026 0.000 2.276 53 R HA 0.226 4.567 4.340 0.001 0.000 0.196 53 R C 0.345 176.712 176.300 0.111 0.000 0.961 53 R CA 0.077 56.217 56.100 0.067 0.000 1.024 53 R CB 0.303 30.485 30.300 -0.196 0.000 0.940 53 R HN 0.031 nan 8.270 nan 0.000 0.480 54 A N 1.781 124.656 122.820 0.092 0.000 2.477 54 A HA 0.246 4.566 4.320 0.001 0.000 0.246 54 A C 0.381 178.059 177.584 0.157 0.000 1.078 54 A CA 0.191 52.294 52.037 0.109 0.000 0.770 54 A CB 0.185 19.242 19.000 0.095 0.000 1.011 54 A HN 0.271 nan 8.150 nan 0.000 0.494 55 T N -0.761 113.905 114.554 0.188 0.000 2.906 55 T HA 0.702 5.052 4.350 0.001 0.000 0.295 55 T C -0.176 174.640 174.700 0.194 0.000 1.061 55 T CA -0.106 62.123 62.100 0.216 0.000 1.000 55 T CB 1.480 70.534 68.868 0.311 0.000 1.103 55 T HN 1.694 nan 8.240 nan 0.000 0.486 56 A N 0.848 123.770 122.820 0.169 0.000 2.522 56 A HA 0.544 4.864 4.320 0.001 0.000 0.256 56 A C 1.668 179.332 177.584 0.133 0.000 1.086 56 A CA 0.418 52.536 52.037 0.136 0.000 0.763 56 A CB -1.466 17.604 19.000 0.116 0.000 1.024 56 A HN 2.476 nan 8.150 nan 0.000 0.502 57 G N 1.873 110.725 108.800 0.087 0.000 2.162 57 G HA2 -0.020 3.941 3.960 0.001 0.000 0.260 57 G HA3 -0.020 3.941 3.960 0.001 0.000 0.260 57 G C 0.761 175.583 174.900 -0.130 0.000 0.976 57 G CA 0.574 45.686 45.100 0.019 0.000 0.655 57 G HN 1.879 nan 8.290 nan 0.000 0.533 58 G N -0.681 108.079 108.800 -0.067 0.000 2.425 58 G HA2 0.627 4.587 3.960 0.001 0.000 0.302 58 G HA3 0.627 4.587 3.960 0.001 0.000 0.302 58 G C -0.718 174.192 174.900 0.016 0.000 1.159 58 G CA -0.657 44.329 45.100 -0.190 0.000 0.865 58 G HN 0.699 nan 8.290 nan 0.000 0.515 59 F N 1.920 121.748 119.950 -0.203 0.000 2.427 59 F HA 0.672 5.200 4.527 0.001 0.000 0.346 59 F C -0.567 175.121 175.800 -0.187 0.000 1.120 59 F CA -1.783 56.082 58.000 -0.225 0.000 1.033 59 F CB 1.067 39.866 39.000 -0.335 0.000 1.126 59 F HN 0.195 nan 8.300 nan 0.000 0.462 60 L N 6.830 127.780 121.223 -0.456 0.000 2.330 60 L HA 0.615 4.955 4.340 0.001 0.000 0.271 60 L C -0.826 175.573 176.870 -0.785 0.000 1.013 60 L CA -0.975 53.528 54.840 -0.562 0.000 0.816 60 L CB 2.353 44.257 42.059 -0.259 0.000 1.287 60 L HN 0.467 nan 8.230 nan 0.000 0.435 61 I N 0.731 120.945 120.570 -0.593 0.000 2.468 61 I HA 0.219 4.390 4.170 0.001 0.000 0.285 61 I C 0.406 176.395 176.117 -0.213 0.000 1.039 61 I CA -0.488 60.559 61.300 -0.423 0.000 1.074 61 I CB 2.258 40.006 38.000 -0.420 0.000 1.228 61 I HN 0.667 nan 8.210 nan 0.000 0.436 62 T N 2.149 116.576 114.554 -0.212 0.000 2.701 62 T HA 0.176 4.527 4.350 0.001 0.000 0.303 62 T C 0.405 175.151 174.700 0.076 0.000 1.030 62 T CA -0.622 61.435 62.100 -0.072 0.000 1.010 62 T CB 0.648 69.380 68.868 -0.226 0.000 1.007 62 T HN 0.664 nan 8.240 nan 0.000 0.532 63 E N 0.435 120.813 120.200 0.295 0.000 2.425 63 E HA 0.291 4.641 4.350 0.001 0.000 0.258 63 E C 0.746 177.404 176.600 0.096 0.000 1.151 63 E CA -0.728 55.773 56.400 0.168 0.000 0.958 63 E CB -0.147 29.715 29.700 0.270 0.000 0.968 63 E HN 0.879 nan 8.360 nan 0.000 0.451 64 G N 0.694 109.476 108.800 -0.030 0.000 2.432 64 G HA2 0.220 4.181 3.960 0.001 0.000 0.239 64 G HA3 0.220 4.181 3.960 0.001 0.000 0.239 64 G C -0.637 174.513 174.900 0.417 0.000 1.291 64 G CA -0.174 44.993 45.100 0.112 0.000 0.863 64 G HN 0.423 nan 8.290 nan 0.000 0.560 65 T N 3.085 117.856 114.554 0.361 0.000 2.841 65 T HA 0.403 4.753 4.350 0.001 0.000 0.283 65 T C 0.505 175.355 174.700 0.250 0.000 1.000 65 T CA -0.433 61.861 62.100 0.324 0.000 0.977 65 T CB 1.413 70.426 68.868 0.241 0.000 0.979 65 T HN 0.459 nan 8.240 nan 0.000 0.446 66 M N 3.178 122.905 119.600 0.213 0.000 2.248 66 M HA 0.217 4.698 4.480 0.001 0.000 0.345 66 M C 1.393 177.805 176.300 0.188 0.000 1.243 66 M CA 0.235 55.603 55.300 0.114 0.000 1.090 66 M CB 0.345 33.069 32.600 0.207 0.000 1.683 66 M HN 0.690 nan 8.290 nan 0.000 0.450 67 I N -1.025 119.526 120.570 -0.033 0.000 3.956 67 I HA 0.294 4.464 4.170 0.001 0.000 0.333 67 I C 0.189 176.195 176.117 -0.185 0.000 1.302 67 I CA -0.161 61.106 61.300 -0.055 0.000 1.122 67 I CB 0.151 37.969 38.000 -0.304 0.000 1.013 67 I HN 0.654 nan 8.210 nan 0.000 0.405 68 S N -0.553 114.845 115.700 -0.504 0.000 2.615 68 S HA 0.466 4.937 4.470 0.001 0.000 0.268 68 S C -2.704 171.179 174.600 -1.194 0.000 1.146 68 S CA -0.755 56.859 58.200 -0.976 0.000 0.818 68 S CB 1.300 64.228 63.200 -0.453 0.000 1.111 68 S HN -0.210 nan 8.310 nan 0.000 0.465 69 P HA 0.072 nan 4.420 nan 0.000 0.234 69 P C 0.957 178.080 177.300 -0.295 0.000 1.167 69 P CA 1.319 64.095 63.100 -0.540 0.000 0.763 69 P CB -0.174 31.347 31.700 -0.298 0.000 0.835 70 T N -5.750 108.609 114.554 -0.326 0.000 3.132 70 T HA 0.133 4.484 4.350 0.001 0.000 0.274 70 T C 1.034 175.489 174.700 -0.407 0.000 1.011 70 T CA 0.039 62.002 62.100 -0.228 0.000 0.899 70 T CB -0.670 68.136 68.868 -0.104 0.000 1.089 70 T HN 0.028 nan 8.240 nan 0.000 0.543 71 S N 0.332 115.649 115.700 -0.639 0.000 2.572 71 S HA 0.673 5.143 4.470 0.001 0.000 0.228 71 S C 0.702 174.849 174.600 -0.754 0.000 0.963 71 S CA -0.432 57.103 58.200 -1.109 0.000 0.939 71 S CB -0.006 62.545 63.200 -1.081 0.000 0.804 71 S HN 0.713 nan 8.310 nan 0.000 0.480 72 A N 0.325 122.851 122.820 -0.490 0.000 2.312 72 A HA 0.786 5.107 4.320 0.001 0.000 0.326 72 A C 0.778 178.111 177.584 -0.419 0.000 1.172 72 A CA -0.398 51.352 52.037 -0.478 0.000 0.821 72 A CB 1.047 19.867 19.000 -0.301 0.000 1.166 72 A HN 0.561 nan 8.150 nan 0.000 0.493 73 G N 0.156 108.658 108.800 -0.496 0.000 3.829 73 G HA2 0.485 4.446 3.960 0.001 0.000 0.279 73 G HA3 0.485 4.446 3.960 0.001 0.000 0.279 73 G C -0.534 174.064 174.900 -0.503 0.000 1.008 73 G CA 0.062 44.972 45.100 -0.316 0.000 0.840 73 G HN 0.376 nan 8.290 nan 0.000 0.474 74 F N 0.527 119.918 119.950 -0.932 0.000 2.629 74 F HA 0.597 5.124 4.527 0.001 0.000 0.316 74 F C -2.314 173.043 175.800 -0.739 0.000 1.081 74 F CA -2.418 55.185 58.000 -0.662 0.000 0.954 74 F CB 2.850 41.756 39.000 -0.157 0.000 1.337 74 F HN -0.225 nan 8.300 nan 0.000 0.474 75 P HA 0.202 nan 4.420 nan 0.000 0.292 75 P C -0.951 176.350 177.300 0.002 0.000 1.283 75 P CA 0.033 63.117 63.100 -0.028 0.000 0.835 75 P CB 0.953 32.719 31.700 0.111 0.000 1.017 76 H N -1.277 117.860 119.070 0.112 0.000 2.713 76 H HA -0.106 4.450 4.556 0.001 0.000 0.311 76 H C 0.147 175.514 175.328 0.065 0.000 1.175 76 H CA 0.573 56.662 56.048 0.069 0.000 1.143 76 H CB -2.316 27.474 29.762 0.048 0.000 1.434 76 H HN 0.337 nan 8.280 nan 0.000 0.418 77 V N -1.038 118.952 119.914 0.126 0.000 2.539 77 V HA 0.562 4.682 4.120 0.001 0.000 0.292 77 V C -1.729 174.447 176.094 0.137 0.000 1.045 77 V CA -2.044 60.346 62.300 0.149 0.000 0.945 77 V CB 2.292 34.207 31.823 0.152 0.000 0.993 77 V HN -0.037 nan 8.190 nan 0.000 0.464 78 P HA 0.331 nan 4.420 nan 0.000 0.271 78 P C 0.068 177.520 177.300 0.253 0.000 1.218 78 P CA 0.507 63.696 63.100 0.149 0.000 0.780 78 P CB 1.263 33.062 31.700 0.166 0.000 0.901 79 G N 0.836 109.745 108.800 0.183 0.000 2.568 79 G HA2 0.605 4.566 3.960 0.001 0.000 0.313 79 G HA3 0.605 4.566 3.960 0.001 0.000 0.313 79 G C -0.764 174.282 174.900 0.243 0.000 1.227 79 G CA -0.787 44.438 45.100 0.208 0.000 0.979 79 G HN 0.562 nan 8.290 nan 0.000 0.486 80 I N 0.613 121.313 120.570 0.217 0.000 3.297 80 I HA 0.251 4.421 4.170 0.001 0.000 0.321 80 I C 0.331 176.535 176.117 0.145 0.000 1.503 80 I CA -0.494 60.935 61.300 0.215 0.000 0.929 80 I CB 0.040 38.161 38.000 0.202 0.000 1.531 80 I HN 0.484 nan 8.210 nan 0.000 0.599 81 F N -0.049 119.956 119.950 0.091 0.000 2.695 81 F HA 0.438 4.966 4.527 0.001 0.000 0.303 81 F C 0.761 176.594 175.800 0.055 0.000 1.091 81 F CA -0.206 57.824 58.000 0.050 0.000 1.300 81 F CB -0.608 38.401 39.000 0.014 0.000 1.071 81 F HN 0.027 nan 8.300 nan 0.000 0.578 82 T N -2.755 111.635 114.554 -0.273 0.000 2.924 82 T HA 0.377 4.728 4.350 0.001 0.000 0.291 82 T C 0.704 175.371 174.700 -0.055 0.000 1.045 82 T CA -0.866 61.147 62.100 -0.145 0.000 1.015 82 T CB 2.257 70.970 68.868 -0.259 0.000 1.103 82 T HN -0.124 nan 8.240 nan 0.000 0.496 83 K N 0.860 121.256 120.400 -0.008 0.000 2.148 83 K HA -0.057 4.264 4.320 0.001 0.000 0.204 83 K C 1.948 178.552 176.600 0.007 0.000 1.050 83 K CA 1.255 57.552 56.287 0.017 0.000 0.942 83 K CB -0.344 32.170 32.500 0.023 0.000 0.724 83 K HN 0.890 nan 8.250 nan 0.000 0.446 84 E N 1.333 121.518 120.200 -0.024 0.000 2.058 84 E HA -0.230 4.121 4.350 0.001 0.000 0.194 84 E C 1.917 178.495 176.600 -0.036 0.000 0.997 84 E CA 1.267 57.649 56.400 -0.031 0.000 0.801 84 E CB 0.135 29.804 29.700 -0.051 0.000 0.746 84 E HN 0.330 nan 8.360 nan 0.000 0.450 85 Q N -0.115 119.647 119.800 -0.063 0.000 2.084 85 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 85 Q C 2.344 178.428 176.000 0.140 0.000 0.978 85 Q CA 1.718 57.498 55.803 -0.039 0.000 0.844 85 Q CB 0.001 28.693 28.738 -0.077 0.000 0.898 85 Q HN 0.194 nan 8.270 nan 0.000 0.426 86 V N 0.982 120.996 119.914 0.166 0.000 2.287 86 V HA -0.320 3.800 4.120 0.001 0.000 0.248 86 V C 2.241 178.442 176.094 0.177 0.000 1.053 86 V CA 1.950 64.385 62.300 0.224 0.000 1.027 86 V CB -0.543 31.360 31.823 0.134 0.000 0.646 86 V HN 0.325 nan 8.190 nan 0.000 0.447 87 R N -0.388 120.168 120.500 0.093 0.000 2.083 87 R HA -0.174 4.167 4.340 0.001 0.000 0.237 87 R C 2.354 178.689 176.300 0.060 0.000 1.137 87 R CA 1.604 57.742 56.100 0.062 0.000 0.951 87 R CB -0.314 30.004 30.300 0.030 0.000 0.851 87 R HN 0.525 nan 8.270 nan 0.000 0.434 88 E N -0.458 119.760 120.200 0.031 0.000 2.072 88 E HA -0.183 4.168 4.350 0.001 0.000 0.190 88 E C 1.781 178.410 176.600 0.048 0.000 0.982 88 E CA 0.937 57.327 56.400 -0.017 0.000 0.803 88 E CB -0.329 29.297 29.700 -0.124 0.000 0.755 88 E HN 0.453 nan 8.360 nan 0.000 0.453 89 W N 1.603 122.919 121.300 0.027 0.000 2.350 89 W HA -0.145 4.515 4.660 0.001 0.000 0.289 89 W C 2.388 178.840 176.519 -0.112 0.000 1.215 89 W CA 0.455 57.813 57.345 0.022 0.000 1.236 89 W CB 0.122 29.664 29.460 0.137 0.000 1.130 89 W HN -0.006 nan 8.180 nan 0.000 0.541 90 K N 1.062 121.562 120.400 0.166 0.000 2.097 90 K HA -0.180 4.140 4.320 0.001 0.000 0.206 90 K C 1.605 178.213 176.600 0.014 0.000 1.049 90 K CA 1.455 57.760 56.287 0.031 0.000 0.933 90 K CB -0.239 32.288 32.500 0.045 0.000 0.717 90 K HN 0.232 nan 8.250 nan 0.000 0.442 91 K N 0.122 120.550 120.400 0.046 0.000 2.097 91 K HA -0.052 4.268 4.320 0.001 0.000 0.205 91 K C 2.202 178.830 176.600 0.045 0.000 1.050 91 K CA 1.159 57.470 56.287 0.039 0.000 0.938 91 K CB -0.082 32.442 32.500 0.039 0.000 0.718 91 K HN 0.127 nan 8.250 nan 0.000 0.442 92 I N 0.485 121.104 120.570 0.082 0.000 2.286 92 I HA -0.213 3.957 4.170 0.001 0.000 0.245 92 I C 2.150 178.253 176.117 -0.023 0.000 1.104 92 I CA 0.772 62.144 61.300 0.119 0.000 1.397 92 I CB -0.172 38.011 38.000 0.305 0.000 1.072 92 I HN -0.097 nan 8.210 nan 0.000 0.417 93 V N 0.833 120.634 119.914 -0.189 0.000 2.343 93 V HA -0.270 3.851 4.120 0.001 0.000 0.247 93 V C 2.085 177.996 176.094 -0.306 0.000 1.051 93 V CA 1.862 63.884 62.300 -0.463 0.000 1.036 93 V CB -0.634 30.777 31.823 -0.687 0.000 0.654 93 V HN 0.399 nan 8.190 nan 0.000 0.451 94 D N 0.193 120.535 120.400 -0.097 0.000 2.097 94 D HA -0.135 4.505 4.640 0.001 0.000 0.195 94 D C 2.187 178.510 176.300 0.038 0.000 0.989 94 D CA 1.453 55.466 54.000 0.021 0.000 0.827 94 D CB -0.312 40.509 40.800 0.035 0.000 0.966 94 D HN 0.332 nan 8.370 nan 0.000 0.456 95 V N 0.909 120.838 119.914 0.025 0.000 2.490 95 V HA -0.179 3.941 4.120 0.001 0.000 0.250 95 V C 2.576 178.700 176.094 0.050 0.000 1.061 95 V CA 0.956 63.286 62.300 0.050 0.000 1.064 95 V CB -0.301 31.562 31.823 0.066 0.000 0.670 95 V HN 0.051 nan 8.190 nan 0.000 0.461 96 V N -1.091 118.824 119.914 0.002 0.000 2.488 96 V HA -0.138 3.982 4.120 0.001 0.000 0.246 96 V C 2.351 178.475 176.094 0.051 0.000 1.046 96 V CA 1.440 63.738 62.300 -0.003 0.000 1.053 96 V CB -0.774 30.994 31.823 -0.092 0.000 0.679 96 V HN 0.551 nan 8.190 nan 0.000 0.458 97 H N 0.428 119.515 119.070 0.027 0.000 2.491 97 H HA 0.130 4.686 4.556 0.000 0.000 0.290 97 H C 2.200 177.554 175.328 0.042 0.000 1.050 97 H CA 1.000 57.070 56.048 0.037 0.000 1.309 97 H CB -0.206 29.570 29.762 0.022 0.000 1.392 97 H HN 0.435 nan 8.280 nan 0.000 0.554 98 A N 0.432 123.346 122.820 0.156 0.000 2.235 98 A HA -0.026 4.295 4.320 0.001 0.000 0.208 98 A C 1.842 179.480 177.584 0.091 0.000 1.172 98 A CA 0.648 52.746 52.037 0.103 0.000 0.786 98 A CB 0.064 19.111 19.000 0.078 0.000 0.804 98 A HN 0.054 nan 8.150 nan 0.000 0.479 99 K N -1.325 119.138 120.400 0.105 0.000 2.358 99 K HA 0.209 4.530 4.320 0.001 0.000 0.200 99 K C 0.968 177.633 176.600 0.109 0.000 1.030 99 K CA 0.634 56.980 56.287 0.098 0.000 1.097 99 K CB 0.382 32.942 32.500 0.099 0.000 0.862 99 K HN 0.663 nan 8.250 nan 0.000 0.534 100 G N 1.522 110.396 108.800 0.123 0.000 2.136 100 G HA2 -0.281 3.679 3.960 0.001 0.000 0.242 100 G HA3 -0.281 3.679 3.960 0.001 0.000 0.242 100 G C 0.233 175.218 174.900 0.142 0.000 0.989 100 G CA 0.358 45.530 45.100 0.120 0.000 0.682 100 G HN 0.486 nan 8.290 nan 0.000 0.522 101 A N -0.882 122.039 122.820 0.168 0.000 2.279 101 A HA 0.851 5.171 4.320 0.001 0.000 0.303 101 A C 0.243 177.963 177.584 0.225 0.000 1.108 101 A CA -0.150 51.984 52.037 0.161 0.000 0.830 101 A CB 1.672 20.746 19.000 0.124 0.000 1.106 101 A HN 1.102 nan 8.150 nan 0.000 0.493 102 V N 2.026 122.053 119.914 0.187 0.000 2.435 102 V HA 0.520 4.641 4.120 0.001 0.000 0.290 102 V C -0.246 176.022 176.094 0.291 0.000 1.030 102 V CA -0.279 62.141 62.300 0.199 0.000 0.881 102 V CB 1.275 33.037 31.823 -0.101 0.000 0.983 102 V HN 0.743 nan 8.190 nan 0.000 0.445 103 I N 4.667 125.436 120.570 0.333 0.000 2.569 103 I HA 0.550 4.720 4.170 0.001 0.000 0.290 103 I C -1.528 174.961 176.117 0.620 0.000 1.088 103 I CA -0.438 61.046 61.300 0.306 0.000 1.047 103 I CB 1.699 39.735 38.000 0.059 0.000 1.237 103 I HN 0.499 nan 8.210 nan 0.000 0.421 104 F N 6.103 126.117 119.950 0.106 0.000 2.492 104 F HA 0.446 4.973 4.527 0.001 0.000 0.327 104 F C 0.004 175.556 175.800 -0.414 0.000 1.079 104 F CA -0.981 57.009 58.000 -0.016 0.000 0.967 104 F CB 1.780 40.867 39.000 0.145 0.000 1.169 104 F HN 0.402 nan 8.300 nan 0.000 0.472 105 C N 4.257 123.128 119.300 -0.715 0.000 2.273 105 C HA 0.287 4.747 4.460 0.001 0.000 0.328 105 C C 0.005 174.725 174.990 -0.450 0.000 1.275 105 C CA -0.455 57.940 59.018 -1.039 0.000 1.704 105 C CB 0.166 26.760 27.740 -1.911 0.000 2.326 105 C HN 0.835 nan 8.230 nan 0.000 0.517 106 Q N 5.378 125.021 119.800 -0.261 0.000 2.295 106 Q HA 0.389 4.729 4.340 0.001 0.000 0.259 106 Q C -0.956 175.044 176.000 0.001 0.000 0.976 106 Q CA -0.146 55.603 55.803 -0.090 0.000 0.923 106 Q CB 0.631 29.315 28.738 -0.090 0.000 1.185 106 Q HN 0.823 nan 8.270 nan 0.000 0.410 107 L N 5.137 126.408 121.223 0.081 0.000 2.278 107 L HA 0.325 4.665 4.340 0.001 0.000 0.287 107 L C -0.693 176.407 176.870 0.382 0.000 1.072 107 L CA -0.493 54.462 54.840 0.192 0.000 0.819 107 L CB 0.207 42.407 42.059 0.235 0.000 1.176 107 L HN 0.656 nan 8.230 nan 0.000 0.435 108 W N 5.175 126.523 121.300 0.079 0.000 2.683 108 W HA 0.357 5.017 4.660 0.001 0.000 0.329 108 W C -1.009 175.491 176.519 -0.033 0.000 1.037 108 W CA -0.640 56.731 57.345 0.044 0.000 1.232 108 W CB 0.857 30.304 29.460 -0.021 0.000 1.390 108 W HN 0.362 nan 8.180 nan 0.000 0.465 109 H N 5.874 124.927 119.070 -0.029 0.000 2.727 109 H HA 0.274 4.830 4.556 0.001 0.000 0.330 109 H C 0.793 175.975 175.328 -0.243 0.000 0.986 109 H CA -0.041 55.864 56.048 -0.238 0.000 1.251 109 H CB 1.844 31.558 29.762 -0.079 0.000 1.493 109 H HN 0.454 nan 8.280 nan 0.000 0.515 110 V N 2.806 122.519 119.914 -0.334 0.000 3.305 110 V HA 0.190 4.311 4.120 0.001 0.000 0.269 110 V C 1.394 177.667 176.094 0.299 0.000 1.157 110 V CA 0.996 63.289 62.300 -0.011 0.000 1.157 110 V CB -1.039 30.651 31.823 -0.222 0.000 0.772 110 V HN 0.970 nan 8.190 nan 0.000 0.498 111 G N 2.581 111.626 108.800 0.409 0.000 2.611 111 G HA2 -0.444 3.516 3.960 0.001 0.000 0.301 111 G HA3 -0.444 3.516 3.960 0.001 0.000 0.301 111 G C 0.931 175.898 174.900 0.113 0.000 1.233 111 G CA 1.224 46.446 45.100 0.203 0.000 0.993 111 G HN 0.981 nan 8.290 nan 0.000 0.553 112 R N 0.744 121.253 120.500 0.014 0.000 2.316 112 R HA 0.434 4.775 4.340 0.001 0.000 0.202 112 R C 1.844 178.145 176.300 0.003 0.000 1.029 112 R CA 1.480 57.570 56.100 -0.017 0.000 1.018 112 R CB -0.207 30.036 30.300 -0.096 0.000 0.888 112 R HN 1.212 nan 8.270 nan 0.000 0.471 113 A N 1.216 124.049 122.820 0.022 0.000 3.033 113 A HA 0.224 4.545 4.320 0.001 0.000 0.250 113 A C 0.015 177.802 177.584 0.339 0.000 1.633 113 A CA -0.204 51.881 52.037 0.079 0.000 1.290 113 A CB -0.226 18.840 19.000 0.110 0.000 1.048 113 A HN 0.392 nan 8.150 nan 0.000 0.648 114 S N -0.803 115.093 115.700 0.327 0.000 2.911 114 S HA 0.724 5.194 4.470 0.001 0.000 0.319 114 S C -1.169 173.638 174.600 0.346 0.000 1.154 114 S CA -0.480 57.894 58.200 0.288 0.000 0.857 114 S CB 1.279 64.568 63.200 0.148 0.000 1.279 114 S HN 0.702 nan 8.310 nan 0.000 0.593 115 H N 0.139 119.328 119.070 0.199 0.000 3.064 115 H HA 0.291 4.848 4.556 0.001 0.000 0.352 115 H C 0.362 175.699 175.328 0.015 0.000 1.260 115 H CA -0.232 55.861 56.048 0.074 0.000 1.160 115 H CB 1.696 31.452 29.762 -0.009 0.000 1.879 115 H HN 0.821 nan 8.280 nan 0.000 0.544 116 E N 1.939 122.128 120.200 -0.019 0.000 2.219 116 E HA -0.132 4.218 4.350 0.001 0.000 0.198 116 E C 1.645 178.300 176.600 0.092 0.000 0.998 116 E CA 1.215 57.637 56.400 0.037 0.000 0.818 116 E CB -0.443 29.226 29.700 -0.052 0.000 0.741 116 E HN 0.223 nan 8.360 nan 0.000 0.477 117 V N -0.012 119.994 119.914 0.153 0.000 2.913 117 V HA -0.181 3.939 4.120 0.001 0.000 0.260 117 V C 1.022 176.939 176.094 -0.295 0.000 1.098 117 V CA 1.215 63.398 62.300 -0.194 0.000 1.121 117 V CB -0.567 30.958 31.823 -0.497 0.000 0.714 117 V HN 0.265 nan 8.190 nan 0.000 0.487 118 Y N -1.192 119.120 120.300 0.020 0.000 2.467 118 Y HA 0.371 4.921 4.550 0.001 0.000 0.250 118 Y C 1.091 176.970 175.900 -0.036 0.000 1.155 118 Y CA -0.548 57.535 58.100 -0.030 0.000 1.249 118 Y CB 0.617 39.051 38.460 -0.042 0.000 1.146 118 Y HN 0.230 nan 8.280 nan 0.000 0.524 119 Q N 0.984 120.840 119.800 0.094 0.000 2.245 119 Q HA 0.328 4.669 4.340 0.001 0.000 0.256 119 Q C -2.601 173.406 176.000 0.012 0.000 0.942 119 Q CA -2.505 53.320 55.803 0.037 0.000 0.896 119 Q CB 1.280 30.034 28.738 0.026 0.000 1.272 119 Q HN 0.013 nan 8.270 nan 0.000 0.442 120 P HA 0.010 nan 4.420 nan 0.000 0.265 120 P C -0.252 177.044 177.300 -0.006 0.000 1.193 120 P CA 0.654 63.751 63.100 -0.005 0.000 0.765 120 P CB 0.505 32.195 31.700 -0.018 0.000 0.823 121 A N 3.724 126.541 122.820 -0.005 0.000 2.816 121 A HA -0.105 4.215 4.320 0.001 0.000 0.270 121 A C 1.480 179.058 177.584 -0.010 0.000 1.413 121 A CA 1.210 53.243 52.037 -0.007 0.000 0.866 121 A CB -2.444 16.551 19.000 -0.008 0.000 1.032 121 A HN 1.073 nan 8.150 nan 0.000 0.642 122 G N -2.572 106.223 108.800 -0.008 0.000 2.258 122 G HA2 0.106 4.067 3.960 0.001 0.000 0.274 122 G HA3 0.106 4.067 3.960 0.001 0.000 0.274 122 G C 0.892 175.781 174.900 -0.017 0.000 1.021 122 G CA 1.356 46.450 45.100 -0.010 0.000 0.798 122 G HN 2.524 nan 8.290 nan 0.000 0.507 123 A N -0.443 122.368 122.820 -0.015 0.000 2.296 123 A HA 0.862 5.183 4.320 0.001 0.000 0.264 123 A C 1.069 178.640 177.584 -0.022 0.000 1.097 123 A CA 0.656 52.681 52.037 -0.019 0.000 0.811 123 A CB 0.424 19.415 19.000 -0.016 0.000 1.072 123 A HN 2.082 nan 8.150 nan 0.000 0.495 124 A N 0.966 123.770 122.820 -0.026 0.000 2.425 124 A HA 0.576 4.897 4.320 0.001 0.000 0.249 124 A C -2.303 175.275 177.584 -0.010 0.000 1.084 124 A CA -1.130 50.890 52.037 -0.029 0.000 0.781 124 A CB -0.671 18.309 19.000 -0.033 0.000 1.019 124 A HN 0.605 nan 8.150 nan 0.000 0.490 125 P HA 0.294 nan 4.420 nan 0.000 0.272 125 P C -0.239 177.070 177.300 0.016 0.000 1.230 125 P CA -0.106 63.011 63.100 0.029 0.000 0.788 125 P CB 0.433 32.164 31.700 0.052 0.000 0.949 126 I N -2.079 118.515 120.570 0.039 0.000 2.793 126 I HA 0.814 4.984 4.170 0.001 0.000 0.313 126 I C 0.024 176.117 176.117 -0.040 0.000 0.998 126 I CA -0.499 60.798 61.300 -0.005 0.000 1.140 126 I CB 1.961 39.959 38.000 -0.003 0.000 1.327 126 I HN 0.289 nan 8.210 nan 0.000 0.491 127 S N 1.084 116.721 115.700 -0.104 0.000 2.683 127 S HA 0.281 4.752 4.470 0.001 0.000 0.269 127 S C 0.445 174.843 174.600 -0.336 0.000 1.165 127 S CA 0.017 58.102 58.200 -0.191 0.000 0.840 127 S CB 0.899 63.989 63.200 -0.184 0.000 1.169 127 S HN 0.949 nan 8.310 nan 0.000 0.490 128 S N 0.152 115.447 115.700 -0.676 0.000 2.496 128 S HA 0.252 4.722 4.470 0.001 0.000 0.224 128 S C 0.809 175.118 174.600 -0.485 0.000 0.996 128 S CA 1.001 58.600 58.200 -1.001 0.000 0.927 128 S CB -0.164 61.903 63.200 -1.889 0.000 0.774 128 S HN 0.856 nan 8.310 nan 0.000 0.524 129 T N 0.198 114.545 114.554 -0.346 0.000 2.887 129 T HA 0.413 4.764 4.350 0.001 0.000 0.292 129 T C -0.411 174.200 174.700 -0.149 0.000 1.087 129 T CA -0.621 61.351 62.100 -0.214 0.000 1.009 129 T CB 1.931 70.682 68.868 -0.194 0.000 1.203 129 T HN 0.153 nan 8.240 nan 0.000 0.518 130 E N 0.223 120.360 120.200 -0.106 0.000 2.472 130 E HA 0.142 4.492 4.350 0.001 0.000 0.196 130 E C 0.205 176.765 176.600 -0.068 0.000 1.033 130 E CA -0.095 56.260 56.400 -0.076 0.000 0.886 130 E CB 0.432 30.098 29.700 -0.056 0.000 0.944 130 E HN 0.313 nan 8.360 nan 0.000 0.492 131 K N 3.106 123.458 120.400 -0.080 0.000 2.379 131 K HA 0.087 4.407 4.320 0.001 0.000 0.284 131 K C -2.314 174.243 176.600 -0.072 0.000 1.044 131 K CA -1.613 54.633 56.287 -0.067 0.000 0.974 131 K CB 0.662 33.118 32.500 -0.073 0.000 0.962 131 K HN -0.132 nan 8.250 nan 0.000 0.474 132 P HA 0.160 nan 4.420 nan 0.000 0.280 132 P C -0.274 176.998 177.300 -0.046 0.000 1.272 132 P CA -0.472 62.607 63.100 -0.035 0.000 0.819 132 P CB 0.845 32.550 31.700 0.008 0.000 1.122 133 I N 0.603 121.129 120.570 -0.073 0.000 2.634 133 I HA 0.012 4.182 4.170 0.001 0.000 0.284 133 I C 1.650 177.820 176.117 0.088 0.000 1.124 133 I CA 0.050 61.280 61.300 -0.116 0.000 1.417 133 I CB 0.479 38.216 38.000 -0.439 0.000 1.396 133 I HN 0.421 nan 8.210 nan 0.000 0.571 134 S N 3.973 119.773 115.700 0.166 0.000 2.596 134 S HA 0.004 4.475 4.470 0.001 0.000 0.260 134 S C 0.883 175.638 174.600 0.259 0.000 1.336 134 S CA -0.364 57.955 58.200 0.198 0.000 0.993 134 S CB 0.340 63.653 63.200 0.189 0.000 0.923 134 S HN 0.834 nan 8.310 nan 0.000 0.567 135 N N -0.447 118.348 118.700 0.158 0.000 2.575 135 N HA -0.043 4.698 4.740 0.001 0.000 0.192 135 N C 1.487 177.037 175.510 0.068 0.000 1.200 135 N CA 0.255 53.381 53.050 0.128 0.000 0.897 135 N CB -0.493 38.036 38.487 0.071 0.000 0.990 135 N HN 0.719 nan 8.380 nan 0.000 0.449 136 R N 0.189 120.709 120.500 0.033 0.000 2.276 136 R HA 0.098 4.439 4.340 0.001 0.000 0.203 136 R C -0.414 175.584 176.300 -0.502 0.000 1.017 136 R CA 0.642 56.576 56.100 -0.276 0.000 1.010 136 R CB -0.904 29.160 30.300 -0.394 0.000 0.900 136 R HN 0.434 nan 8.270 nan 0.000 0.469 137 W N -0.932 120.445 121.300 0.127 0.000 2.864 137 W HA 0.742 5.402 4.660 0.000 0.000 0.343 137 W C -0.145 176.533 176.519 0.266 0.000 1.109 137 W CA -1.023 56.445 57.345 0.204 0.000 1.192 137 W CB 1.431 31.028 29.460 0.228 0.000 1.426 137 W HN -0.177 nan 8.180 nan 0.000 0.529 138 R N 2.311 123.027 120.500 0.361 0.000 2.686 138 R HA 0.535 4.876 4.340 0.001 0.000 0.283 138 R C -1.075 175.117 176.300 -0.180 0.000 0.978 138 R CA -1.194 54.908 56.100 0.002 0.000 0.897 138 R CB 2.739 32.976 30.300 -0.104 0.000 1.192 138 R HN 0.764 nan 8.270 nan 0.000 0.457 139 I N 2.958 123.144 120.570 -0.641 0.000 2.440 139 I HA 0.162 4.333 4.170 0.001 0.000 0.294 139 I C -0.327 175.633 176.117 -0.262 0.000 0.995 139 I CA -1.024 59.949 61.300 -0.545 0.000 1.306 139 I CB 0.980 38.519 38.000 -0.769 0.000 1.407 139 I HN 0.410 nan 8.210 nan 0.000 0.501 140 L N 8.838 129.895 121.223 -0.277 0.000 2.433 140 L HA 0.233 4.573 4.340 0.001 0.000 0.275 140 L C -0.164 176.667 176.870 -0.065 0.000 1.128 140 L CA 0.395 55.154 54.840 -0.135 0.000 0.875 140 L CB 0.408 42.301 42.059 -0.276 0.000 1.171 140 L HN 0.558 nan 8.230 nan 0.000 0.463 141 M N 6.481 126.055 119.600 -0.042 0.000 2.197 141 M HA 0.300 4.780 4.480 0.001 0.000 0.305 141 M C -1.253 175.035 176.300 -0.021 0.000 1.162 141 M CA -2.092 53.139 55.300 -0.115 0.000 1.099 141 M CB -0.094 32.378 32.600 -0.213 0.000 1.430 141 M HN 0.339 nan 8.290 nan 0.000 0.481 142 P HA -0.148 nan 4.420 nan 0.000 0.216 142 P C 0.200 177.515 177.300 0.025 0.000 1.150 142 P CA 1.327 64.432 63.100 0.010 0.000 0.837 142 P CB -0.043 31.609 31.700 -0.080 0.000 0.786 143 D N -1.909 118.472 120.400 -0.032 0.000 2.344 143 D HA 0.137 4.777 4.640 0.001 0.000 0.242 143 D C 1.370 177.653 176.300 -0.027 0.000 1.159 143 D CA 0.305 54.291 54.000 -0.023 0.000 0.859 143 D CB -1.139 39.631 40.800 -0.050 0.000 0.925 143 D HN 0.204 nan 8.370 nan 0.000 0.510 144 G N -0.040 108.755 108.800 -0.009 0.000 2.245 144 G HA2 -0.356 3.604 3.960 0.001 0.000 0.264 144 G HA3 -0.356 3.604 3.960 0.001 0.000 0.264 144 G C 0.752 175.571 174.900 -0.134 0.000 0.985 144 G CA 0.968 46.056 45.100 -0.021 0.000 0.625 144 G HN 0.810 nan 8.290 nan 0.000 0.536 145 T N -1.753 112.710 114.554 -0.151 0.000 2.715 145 T HA 0.525 4.876 4.350 0.001 0.000 0.320 145 T C 0.087 174.660 174.700 -0.212 0.000 1.046 145 T CA 0.210 62.164 62.100 -0.243 0.000 0.983 145 T CB 0.949 69.729 68.868 -0.147 0.000 1.183 145 T HN 0.351 nan 8.240 nan 0.000 0.522 146 H N -0.689 118.341 119.070 -0.067 0.000 2.589 146 H HA 0.628 5.184 4.556 0.001 0.000 0.335 146 H C 0.610 175.874 175.328 -0.106 0.000 1.019 146 H CA -0.597 55.400 56.048 -0.084 0.000 1.213 146 H CB 1.110 30.847 29.762 -0.042 0.000 1.472 146 H HN 1.001 nan 8.280 nan 0.000 0.508 147 G N 1.869 110.647 108.800 -0.037 0.000 2.705 147 G HA2 0.480 4.440 3.960 0.001 0.000 0.299 147 G HA3 0.480 4.440 3.960 0.001 0.000 0.299 147 G C -0.539 174.322 174.900 -0.065 0.000 1.315 147 G CA -0.561 44.494 45.100 -0.075 0.000 1.045 147 G HN 0.430 nan 8.290 nan 0.000 0.517 148 I N 0.170 120.758 120.570 0.031 0.000 2.377 148 I HA 0.225 4.395 4.170 0.001 0.000 0.293 148 I C -0.706 175.433 176.117 0.035 0.000 0.987 148 I CA -1.026 60.288 61.300 0.023 0.000 1.185 148 I CB 1.336 39.373 38.000 0.062 0.000 1.341 148 I HN 0.396 nan 8.210 nan 0.000 0.455 149 Y N 7.239 127.603 120.300 0.107 0.000 2.605 149 Y HA 0.092 4.642 4.550 0.001 0.000 0.336 149 Y C -1.462 174.433 175.900 -0.009 0.000 1.111 149 Y CA -1.059 57.078 58.100 0.061 0.000 1.422 149 Y CB -0.042 38.451 38.460 0.055 0.000 1.193 149 Y HN 0.402 nan 8.280 nan 0.000 0.526 150 P HA 0.062 nan 4.420 nan 0.000 0.277 150 P C -0.927 176.372 177.300 -0.000 0.000 1.271 150 P CA -0.803 62.275 63.100 -0.037 0.000 0.795 150 P CB 0.988 32.583 31.700 -0.175 0.000 1.101 151 K N 1.393 121.780 120.400 -0.023 0.000 2.412 151 K HA 0.190 4.511 4.320 0.001 0.000 0.281 151 K C -1.954 174.627 176.600 -0.031 0.000 1.027 151 K CA -1.288 54.985 56.287 -0.023 0.000 0.989 151 K CB -0.092 32.392 32.500 -0.027 0.000 0.935 151 K HN 0.320 nan 8.250 nan 0.000 0.475 152 P HA 0.215 nan 4.420 nan 0.000 0.283 152 P C -1.502 175.768 177.300 -0.050 0.000 1.271 152 P CA -0.663 62.412 63.100 -0.043 0.000 0.841 152 P CB 1.079 32.742 31.700 -0.061 0.000 1.122 153 R N 1.064 121.536 120.500 -0.046 0.000 2.255 153 R HA 0.578 4.919 4.340 0.001 0.000 0.326 153 R C -0.388 175.875 176.300 -0.062 0.000 0.986 153 R CA -0.565 55.508 56.100 -0.045 0.000 0.847 153 R CB 0.455 30.736 30.300 -0.031 0.000 1.111 153 R HN 0.548 nan 8.270 nan 0.000 0.452 154 A N 6.449 129.226 122.820 -0.070 0.000 2.409 154 A HA 0.284 4.605 4.320 0.001 0.000 0.262 154 A C 0.457 178.004 177.584 -0.061 0.000 1.113 154 A CA -0.628 51.353 52.037 -0.093 0.000 0.790 154 A CB -0.029 18.915 19.000 -0.094 0.000 1.046 154 A HN 0.850 nan 8.150 nan 0.000 0.496 155 I N 0.734 121.264 120.570 -0.066 0.000 2.566 155 I HA 0.806 4.976 4.170 0.001 0.000 0.303 155 I C 0.590 176.698 176.117 -0.015 0.000 0.983 155 I CA -0.671 60.610 61.300 -0.032 0.000 1.235 155 I CB 1.487 39.462 38.000 -0.042 0.000 1.386 155 I HN 0.534 nan 8.210 nan 0.000 0.494 156 G N 1.696 110.515 108.800 0.032 0.000 2.568 156 G HA2 0.368 4.328 3.960 0.001 0.000 0.293 156 G HA3 0.368 4.328 3.960 0.001 0.000 0.293 156 G C 0.856 175.758 174.900 0.003 0.000 1.347 156 G CA 0.138 45.276 45.100 0.064 0.000 1.039 156 G HN 0.848 nan 8.290 nan 0.000 0.523 157 T N -2.348 112.180 114.554 -0.044 0.000 2.777 157 T HA -0.194 4.156 4.350 0.001 0.000 0.266 157 T C 1.954 176.577 174.700 -0.127 0.000 1.040 157 T CA 1.965 63.986 62.100 -0.131 0.000 1.141 157 T CB -0.623 68.122 68.868 -0.204 0.000 0.868 157 T HN 0.422 nan 8.240 nan 0.000 0.444 158 Y N 1.931 122.245 120.300 0.023 0.000 2.165 158 Y HA 0.031 4.581 4.550 0.001 0.000 0.286 158 Y C 2.796 178.699 175.900 0.005 0.000 1.155 158 Y CA 1.203 59.315 58.100 0.019 0.000 1.164 158 Y CB -0.735 37.734 38.460 0.015 0.000 0.978 158 Y HN 0.368 nan 8.280 nan 0.000 0.513 159 E N 0.619 120.926 120.200 0.178 0.000 2.107 159 E HA -0.137 4.213 4.350 0.001 0.000 0.191 159 E C 2.021 178.639 176.600 0.029 0.000 0.982 159 E CA 1.022 57.470 56.400 0.081 0.000 0.809 159 E CB -0.281 29.450 29.700 0.052 0.000 0.756 159 E HN 0.465 nan 8.360 nan 0.000 0.459 160 I N 1.189 121.740 120.570 -0.030 0.000 2.118 160 I HA -0.335 3.836 4.170 0.001 0.000 0.241 160 I C 2.637 178.784 176.117 0.051 0.000 1.070 160 I CA 1.644 62.900 61.300 -0.074 0.000 1.327 160 I CB -0.517 37.288 38.000 -0.324 0.000 1.034 160 I HN 0.255 nan 8.210 nan 0.000 0.405 161 S N 0.123 115.847 115.700 0.040 0.000 2.440 161 S HA -0.282 4.189 4.470 0.001 0.000 0.238 161 S C 1.871 176.510 174.600 0.066 0.000 1.010 161 S CA 1.456 59.692 58.200 0.059 0.000 0.972 161 S CB -0.355 62.876 63.200 0.051 0.000 0.774 161 S HN 0.430 nan 8.310 nan 0.000 0.501 162 Q N 1.306 121.147 119.800 0.068 0.000 2.187 162 Q HA 0.115 4.455 4.340 0.001 0.000 0.199 162 Q C 1.961 177.998 176.000 0.061 0.000 0.957 162 Q CA 1.426 57.264 55.803 0.059 0.000 0.857 162 Q CB -0.684 28.085 28.738 0.052 0.000 0.929 162 Q HN 0.444 nan 8.270 nan 0.000 0.453 163 V N -0.433 119.531 119.914 0.084 0.000 2.358 163 V HA -0.207 3.913 4.120 0.001 0.000 0.246 163 V C 2.252 178.457 176.094 0.184 0.000 1.047 163 V CA 1.515 63.884 62.300 0.115 0.000 1.035 163 V CB -0.591 31.337 31.823 0.175 0.000 0.658 163 V HN 0.228 nan 8.190 nan 0.000 0.452 164 V N 0.217 120.232 119.914 0.169 0.000 2.282 164 V HA -0.309 3.812 4.120 0.001 0.000 0.249 164 V C 2.594 178.761 176.094 0.121 0.000 1.057 164 V CA 2.398 64.767 62.300 0.114 0.000 1.032 164 V CB -0.690 31.136 31.823 0.004 0.000 0.645 164 V HN 0.624 nan 8.190 nan 0.000 0.447 165 E N 0.656 120.904 120.200 0.081 0.000 2.085 165 E HA -0.235 4.115 4.350 0.001 0.000 0.194 165 E C 1.783 178.419 176.600 0.061 0.000 0.994 165 E CA 1.705 58.142 56.400 0.061 0.000 0.801 165 E CB -0.419 29.309 29.700 0.047 0.000 0.743 165 E HN 0.615 nan 8.360 nan 0.000 0.453 166 D N -0.834 119.592 120.400 0.043 0.000 2.144 166 D HA -0.171 4.469 4.640 0.001 0.000 0.199 166 D C 1.709 177.999 176.300 -0.016 0.000 0.984 166 D CA 1.030 55.022 54.000 -0.014 0.000 0.834 166 D CB -0.373 40.375 40.800 -0.087 0.000 0.955 166 D HN 0.374 nan 8.370 nan 0.000 0.465 167 Y N 0.701 121.006 120.300 0.008 0.000 2.220 167 Y HA -0.063 4.488 4.550 0.001 0.000 0.291 167 Y C 2.679 178.567 175.900 -0.020 0.000 1.129 167 Y CA 0.904 58.998 58.100 -0.010 0.000 1.161 167 Y CB 0.010 38.434 38.460 -0.059 0.000 0.997 167 Y HN -0.161 nan 8.280 nan 0.000 0.522 168 R N 0.507 121.093 120.500 0.143 0.000 2.073 168 R HA -0.217 4.123 4.340 0.001 0.000 0.234 168 R C 2.435 178.768 176.300 0.056 0.000 1.134 168 R CA 1.798 57.939 56.100 0.069 0.000 0.952 168 R CB -0.237 30.090 30.300 0.044 0.000 0.850 168 R HN 0.231 nan 8.270 nan 0.000 0.433 169 R N -0.219 120.316 120.500 0.059 0.000 2.096 169 R HA -0.064 4.276 4.340 0.001 0.000 0.235 169 R C 2.106 178.444 176.300 0.064 0.000 1.127 169 R CA 1.910 58.044 56.100 0.058 0.000 0.968 169 R CB -0.072 30.266 30.300 0.064 0.000 0.861 169 R HN 0.157 nan 8.270 nan 0.000 0.440 170 S N 0.296 116.037 115.700 0.067 0.000 2.383 170 S HA -0.087 4.384 4.470 0.001 0.000 0.227 170 S C 1.920 176.536 174.600 0.025 0.000 1.026 170 S CA 0.980 59.218 58.200 0.064 0.000 0.981 170 S CB -0.099 63.135 63.200 0.056 0.000 0.818 170 S HN 0.551 nan 8.310 nan 0.000 0.472 171 A N 1.697 124.533 122.820 0.026 0.000 1.877 171 A HA -0.047 4.273 4.320 0.001 0.000 0.216 171 A C 2.119 179.695 177.584 -0.014 0.000 1.186 171 A CA 1.266 53.294 52.037 -0.015 0.000 0.620 171 A CB -0.830 18.165 19.000 -0.008 0.000 0.822 171 A HN 0.442 nan 8.150 nan 0.000 0.443 172 L N -0.255 120.974 121.223 0.011 0.000 2.046 172 L HA -0.225 4.115 4.340 0.001 0.000 0.208 172 L C 2.310 179.199 176.870 0.032 0.000 1.077 172 L CA 1.346 56.197 54.840 0.018 0.000 0.747 172 L CB -0.649 41.426 42.059 0.027 0.000 0.896 172 L HN 0.363 nan 8.230 nan 0.000 0.432 173 N N 0.134 118.861 118.700 0.044 0.000 2.166 173 N HA -0.147 4.594 4.740 0.001 0.000 0.186 173 N C 1.848 177.403 175.510 0.075 0.000 1.019 173 N CA 1.461 54.551 53.050 0.065 0.000 0.856 173 N CB -0.321 38.216 38.487 0.083 0.000 0.993 173 N HN 0.335 nan 8.380 nan 0.000 0.426 174 A N 1.381 124.222 122.820 0.034 0.000 1.877 174 A HA -0.083 4.237 4.320 0.001 0.000 0.216 174 A C 2.109 179.783 177.584 0.150 0.000 1.186 174 A CA 0.905 52.978 52.037 0.060 0.000 0.620 174 A CB -0.417 18.485 19.000 -0.164 0.000 0.822 174 A HN 0.105 nan 8.150 nan 0.000 0.443 175 I N 0.083 120.688 120.570 0.058 0.000 2.226 175 I HA -0.221 3.950 4.170 0.001 0.000 0.245 175 I C 2.438 178.593 176.117 0.063 0.000 1.100 175 I CA 1.854 63.186 61.300 0.054 0.000 1.374 175 I CB -1.457 36.553 38.000 0.017 0.000 1.057 175 I HN 0.610 nan 8.210 nan 0.000 0.413 176 E N 1.288 121.523 120.200 0.059 0.000 2.160 176 E HA -0.210 4.140 4.350 0.001 0.000 0.195 176 E C 2.088 178.723 176.600 0.059 0.000 0.991 176 E CA 1.443 57.875 56.400 0.055 0.000 0.810 176 E CB 0.062 29.796 29.700 0.056 0.000 0.742 176 E HN 0.441 nan 8.360 nan 0.000 0.466 177 A N -0.275 122.594 122.820 0.081 0.000 2.206 177 A HA 0.192 4.512 4.320 0.001 0.000 0.211 177 A C 1.800 179.352 177.584 -0.054 0.000 1.158 177 A CA 1.119 53.188 52.037 0.052 0.000 0.761 177 A CB -0.271 18.804 19.000 0.125 0.000 0.801 177 A HN 0.532 nan 8.150 nan 0.000 0.473 178 G N -2.315 106.481 108.800 -0.008 0.000 2.201 178 G HA2 -0.212 3.748 3.960 0.001 0.000 0.212 178 G HA3 -0.212 3.748 3.960 0.001 0.000 0.212 178 G C 0.100 175.018 174.900 0.029 0.000 0.994 178 G CA -0.153 44.948 45.100 0.002 0.000 0.644 178 G HN 0.311 nan 8.290 nan 0.000 0.508 179 F N 1.900 121.841 119.950 -0.015 0.000 2.602 179 F HA 0.218 4.745 4.527 0.001 0.000 0.367 179 F C 1.639 177.437 175.800 -0.003 0.000 1.126 179 F CA 0.611 58.574 58.000 -0.061 0.000 1.321 179 F CB 0.587 39.460 39.000 -0.212 0.000 1.094 179 F HN 0.002 nan 8.300 nan 0.000 0.594 180 D N 1.549 122.128 120.400 0.298 0.000 2.312 180 D HA 0.118 4.759 4.640 0.001 0.000 0.211 180 D C 0.924 177.124 176.300 -0.167 0.000 0.964 180 D CA 0.948 55.108 54.000 0.266 0.000 0.877 180 D CB 0.275 41.340 40.800 0.442 0.000 0.924 180 D HN 0.670 nan 8.370 nan 0.000 0.515 181 G N 0.272 108.609 108.800 -0.772 0.000 2.342 181 G HA2 0.409 4.369 3.960 0.001 0.000 0.297 181 G HA3 0.409 4.369 3.960 0.001 0.000 0.297 181 G C -1.798 172.338 174.900 -1.273 0.000 1.313 181 G CA -0.662 43.520 45.100 -1.529 0.000 0.830 181 G HN 0.084 nan 8.290 nan 0.000 0.506 182 I N -2.727 117.340 120.570 -0.838 0.000 2.934 182 I HA 0.905 5.075 4.170 0.001 0.000 0.306 182 I C -0.684 175.417 176.117 -0.026 0.000 1.110 182 I CA -1.271 59.820 61.300 -0.349 0.000 1.019 182 I CB 2.568 40.417 38.000 -0.253 0.000 1.227 182 I HN 0.637 nan 8.210 nan 0.000 0.434 183 E N 3.816 124.048 120.200 0.053 0.000 2.191 183 E HA 0.435 4.786 4.350 0.001 0.000 0.263 183 E C -1.332 175.283 176.600 0.025 0.000 0.881 183 E CA -0.820 55.637 56.400 0.096 0.000 0.757 183 E CB 1.351 31.170 29.700 0.198 0.000 1.147 183 E HN 0.597 nan 8.360 nan 0.000 0.414 184 I N 4.566 125.125 120.570 -0.018 0.000 2.436 184 I HA 0.016 4.187 4.170 0.001 0.000 0.289 184 I C 0.266 176.412 176.117 0.048 0.000 1.083 184 I CA -0.136 61.160 61.300 -0.008 0.000 1.372 184 I CB 0.227 38.142 38.000 -0.141 0.000 1.408 184 I HN 0.591 nan 8.210 nan 0.000 0.516 185 H N 6.393 125.489 119.070 0.044 0.000 3.067 185 H HA 0.323 4.880 4.556 0.001 0.000 0.265 185 H C 0.779 176.144 175.328 0.062 0.000 1.234 185 H CA -0.373 55.682 56.048 0.013 0.000 1.452 185 H CB 0.416 30.200 29.762 0.036 0.000 1.527 185 H HN 0.693 nan 8.280 nan 0.000 0.486 186 G N 3.121 112.066 108.800 0.241 0.000 3.936 186 G HA2 0.504 4.464 3.960 0.001 0.000 0.296 186 G HA3 0.504 4.464 3.960 0.001 0.000 0.296 186 G C 0.112 175.096 174.900 0.140 0.000 1.121 186 G CA 0.360 45.555 45.100 0.159 0.000 0.899 186 G HN 0.723 nan 8.290 nan 0.000 0.542 187 A N -0.757 122.203 122.820 0.232 0.000 2.464 187 A HA 0.710 5.031 4.320 0.001 0.000 0.268 187 A C 0.483 178.136 177.584 0.115 0.000 1.244 187 A CA -0.663 51.376 52.037 0.004 0.000 0.871 187 A CB 0.170 18.911 19.000 -0.432 0.000 1.400 187 A HN 0.667 nan 8.150 nan 0.000 0.455 188 H N -1.052 118.135 119.070 0.194 0.000 2.690 188 H HA -0.184 4.372 4.556 0.000 0.000 0.309 188 H C 1.230 176.354 175.328 -0.339 0.000 1.138 188 H CA 1.121 57.220 56.048 0.084 0.000 1.142 188 H CB -1.601 28.371 29.762 0.349 0.000 1.410 188 H HN 2.192 nan 8.280 nan 0.000 0.409 189 G N -1.844 106.845 108.800 -0.186 0.000 2.168 189 G HA2 -0.384 3.576 3.960 0.001 0.000 0.257 189 G HA3 -0.384 3.576 3.960 0.001 0.000 0.257 189 G C 0.051 174.665 174.900 -0.476 0.000 0.997 189 G CA 0.733 45.603 45.100 -0.382 0.000 0.708 189 G HN 0.572 nan 8.290 nan 0.000 0.520 190 Y N -1.508 118.777 120.300 -0.025 0.000 2.378 190 Y HA 0.566 5.116 4.550 0.001 0.000 0.351 190 Y C 1.832 177.768 175.900 0.060 0.000 1.351 190 Y CA -0.526 57.587 58.100 0.021 0.000 1.616 190 Y CB -0.362 38.157 38.460 0.097 0.000 1.622 190 Y HN 0.039 nan 8.280 nan 0.000 0.568 191 L N 0.718 122.128 121.223 0.312 0.000 1.987 191 L HA -0.315 4.025 4.340 0.001 0.000 0.230 191 L C 1.964 179.051 176.870 0.362 0.000 1.089 191 L CA 1.976 56.966 54.840 0.249 0.000 0.802 191 L CB -1.083 41.095 42.059 0.198 0.000 0.905 191 L HN 0.718 nan 8.230 nan 0.000 0.441 192 I N -0.796 120.037 120.570 0.438 0.000 2.208 192 I HA -0.316 3.854 4.170 0.001 0.000 0.245 192 I C 2.182 178.505 176.117 0.342 0.000 1.097 192 I CA 1.788 63.371 61.300 0.472 0.000 1.363 192 I CB -0.508 37.654 38.000 0.269 0.000 1.051 192 I HN 0.415 nan 8.210 nan 0.000 0.413 193 D N 0.473 121.001 120.400 0.213 0.000 2.218 193 D HA -0.195 4.445 4.640 0.001 0.000 0.204 193 D C 2.174 178.516 176.300 0.069 0.000 0.976 193 D CA 1.116 55.185 54.000 0.116 0.000 0.853 193 D CB 0.025 40.854 40.800 0.049 0.000 0.939 193 D HN 0.312 nan 8.370 nan 0.000 0.481 194 Q N -1.464 118.366 119.800 0.050 0.000 2.364 194 Q HA -0.085 4.256 4.340 0.001 0.000 0.209 194 Q C 1.222 177.113 176.000 -0.182 0.000 0.977 194 Q CA 0.747 56.489 55.803 -0.101 0.000 0.885 194 Q CB 0.022 28.660 28.738 -0.166 0.000 0.941 194 Q HN 0.382 nan 8.270 nan 0.000 0.464 195 F N -1.067 118.864 119.950 -0.031 0.000 2.505 195 F HA 0.045 4.573 4.527 0.000 0.000 0.289 195 F C 1.645 177.466 175.800 0.034 0.000 1.101 195 F CA 0.336 58.327 58.000 -0.014 0.000 1.446 195 F CB 0.181 39.190 39.000 0.015 0.000 1.123 195 F HN -0.027 nan 8.300 nan 0.000 0.564 196 L N -0.335 121.021 121.223 0.222 0.000 2.023 196 L HA -0.096 4.244 4.340 0.001 0.000 0.205 196 L C 0.824 177.737 176.870 0.071 0.000 1.073 196 L CA 0.923 55.846 54.840 0.137 0.000 0.745 196 L CB -0.466 41.662 42.059 0.114 0.000 0.900 196 L HN -0.186 nan 8.230 nan 0.000 0.435 197 K N 1.851 122.272 120.400 0.036 0.000 2.383 197 K HA -0.020 4.301 4.320 0.001 0.000 0.286 197 K C 0.380 176.974 176.600 -0.010 0.000 1.051 197 K CA 0.060 56.350 56.287 0.006 0.000 0.974 197 K CB 0.780 33.269 32.500 -0.019 0.000 0.968 197 K HN 0.191 nan 8.250 nan 0.000 0.475 198 D N 1.532 121.932 120.400 -0.000 0.000 2.371 198 D HA -0.072 4.568 4.640 0.001 0.000 0.221 198 D C 1.210 177.499 176.300 -0.020 0.000 0.986 198 D CA 0.516 54.512 54.000 -0.007 0.000 0.899 198 D CB -0.076 40.727 40.800 0.005 0.000 0.902 198 D HN 0.602 nan 8.370 nan 0.000 0.530 199 G N -0.216 108.570 108.800 -0.023 0.000 2.813 199 G HA2 0.138 4.098 3.960 0.001 0.000 0.209 199 G HA3 0.138 4.098 3.960 0.001 0.000 0.209 199 G C 1.398 176.266 174.900 -0.053 0.000 1.150 199 G CA 0.147 45.231 45.100 -0.026 0.000 0.785 199 G HN 0.382 nan 8.290 nan 0.000 0.535 200 I N -1.077 119.448 120.570 -0.075 0.000 3.873 200 I HA 0.136 4.307 4.170 0.001 0.000 0.284 200 I C 0.366 176.398 176.117 -0.141 0.000 1.186 200 I CA -0.315 60.915 61.300 -0.117 0.000 1.362 200 I CB 0.202 38.112 38.000 -0.150 0.000 1.432 200 I HN -0.101 nan 8.210 nan 0.000 0.454 201 N N 3.302 121.923 118.700 -0.132 0.000 2.400 201 N HA -0.036 4.704 4.740 0.001 0.000 0.267 201 N C -0.511 174.944 175.510 -0.091 0.000 1.208 201 N CA 0.429 53.390 53.050 -0.149 0.000 0.951 201 N CB 0.361 38.790 38.487 -0.096 0.000 1.227 201 N HN 0.289 nan 8.380 nan 0.000 0.488 202 D N 1.861 122.200 120.400 -0.101 0.000 2.501 202 D HA 0.083 4.724 4.640 0.001 0.000 0.226 202 D C 0.125 176.395 176.300 -0.051 0.000 1.198 202 D CA -0.292 53.671 54.000 -0.062 0.000 0.830 202 D CB -0.015 40.749 40.800 -0.060 0.000 1.014 202 D HN 0.294 nan 8.370 nan 0.000 0.496 203 R N -0.170 120.297 120.500 -0.054 0.000 2.694 203 R HA 0.325 4.666 4.340 0.001 0.000 0.268 203 R C 1.097 177.403 176.300 0.009 0.000 1.061 203 R CA 0.643 56.731 56.100 -0.019 0.000 1.133 203 R CB 0.405 30.711 30.300 0.010 0.000 1.020 203 R HN 0.189 nan 8.270 nan 0.000 0.475 204 T N -3.537 111.028 114.554 0.018 0.000 3.044 204 T HA 0.013 4.363 4.350 0.001 0.000 0.260 204 T C 0.355 175.073 174.700 0.030 0.000 1.019 204 T CA -0.396 61.715 62.100 0.019 0.000 0.921 204 T CB -0.082 68.793 68.868 0.011 0.000 1.053 204 T HN 0.653 nan 8.240 nan 0.000 0.533 205 D N 2.135 122.568 120.400 0.055 0.000 2.496 205 D HA 0.090 4.730 4.640 0.001 0.000 0.283 205 D C 1.288 177.616 176.300 0.047 0.000 1.214 205 D CA -0.548 53.490 54.000 0.063 0.000 1.089 205 D CB 0.374 41.239 40.800 0.108 0.000 1.141 205 D HN 0.360 nan 8.370 nan 0.000 0.580 206 E N -1.220 118.985 120.200 0.009 0.000 2.265 206 E HA -0.198 4.152 4.350 0.001 0.000 0.196 206 E C 1.036 177.515 176.600 -0.202 0.000 0.996 206 E CA 1.030 57.352 56.400 -0.131 0.000 0.832 206 E CB -0.597 28.955 29.700 -0.248 0.000 0.756 206 E HN 0.442 nan 8.360 nan 0.000 0.491 207 Y N 0.875 121.214 120.300 0.065 0.000 2.468 207 Y HA 0.336 4.887 4.550 0.001 0.000 0.268 207 Y C 0.996 176.978 175.900 0.137 0.000 1.177 207 Y CA 0.011 58.188 58.100 0.128 0.000 1.265 207 Y CB 1.122 39.708 38.460 0.211 0.000 1.103 207 Y HN 0.040 nan 8.280 nan 0.000 0.522 208 G N -1.907 106.993 108.800 0.166 0.000 2.680 208 G HA2 0.548 4.508 3.960 0.001 0.000 0.290 208 G HA3 0.548 4.508 3.960 0.001 0.000 0.290 208 G C 0.131 175.061 174.900 0.051 0.000 1.355 208 G CA -0.205 44.955 45.100 0.100 0.000 0.903 208 G HN 0.325 nan 8.290 nan 0.000 0.474 209 G N -0.094 108.726 108.800 0.034 0.000 3.110 209 G HA2 0.092 4.052 3.960 0.001 0.000 0.238 209 G HA3 0.092 4.052 3.960 0.001 0.000 0.238 209 G C 0.986 175.898 174.900 0.020 0.000 1.647 209 G CA 0.753 45.865 45.100 0.020 0.000 1.146 209 G HN 2.246 nan 8.290 nan 0.000 0.545 210 S N 1.006 116.716 115.700 0.016 0.000 2.608 210 S HA 0.587 5.057 4.470 0.001 0.000 0.261 210 S C 1.706 176.320 174.600 0.023 0.000 1.314 210 S CA 0.262 58.471 58.200 0.015 0.000 0.992 210 S CB 1.138 64.342 63.200 0.006 0.000 0.935 210 S HN 0.916 nan 8.310 nan 0.000 0.564 211 L N 0.838 122.075 121.223 0.022 0.000 2.042 211 L HA -0.128 4.212 4.340 0.001 0.000 0.210 211 L C 3.056 179.943 176.870 0.027 0.000 1.076 211 L CA 1.672 56.529 54.840 0.028 0.000 0.749 211 L CB -1.145 40.928 42.059 0.024 0.000 0.893 211 L HN 0.965 nan 8.230 nan 0.000 0.432 212 A N 0.318 123.146 122.820 0.013 0.000 1.883 212 A HA -0.261 4.060 4.320 0.001 0.000 0.217 212 A C 1.979 179.562 177.584 -0.002 0.000 1.186 212 A CA 2.346 54.383 52.037 0.000 0.000 0.624 212 A CB -0.677 18.316 19.000 -0.012 0.000 0.822 212 A HN 0.442 nan 8.150 nan 0.000 0.444 213 N N -0.505 118.196 118.700 0.001 0.000 2.142 213 N HA -0.089 4.651 4.740 0.001 0.000 0.186 213 N C 1.784 177.340 175.510 0.077 0.000 1.023 213 N CA 1.348 54.397 53.050 -0.001 0.000 0.852 213 N CB -0.335 38.153 38.487 0.001 0.000 0.998 213 N HN 0.488 nan 8.380 nan 0.000 0.424 214 R N -0.545 120.015 120.500 0.101 0.000 2.189 214 R HA 0.072 4.412 4.340 0.001 0.000 0.223 214 R C 1.092 177.502 176.300 0.183 0.000 1.092 214 R CA 0.723 56.924 56.100 0.168 0.000 0.989 214 R CB -0.238 30.132 30.300 0.116 0.000 0.876 214 R HN 0.282 nan 8.270 nan 0.000 0.457 215 C N 0.098 119.463 119.300 0.108 0.000 2.626 215 C HA 0.111 4.571 4.460 0.001 0.000 0.266 215 C C 2.197 177.226 174.990 0.066 0.000 1.317 215 C CA -0.375 58.691 59.018 0.081 0.000 1.716 215 C CB -0.556 27.205 27.740 0.035 0.000 1.819 215 C HN 0.438 nan 8.230 nan 0.000 0.578 216 K N 0.813 121.265 120.400 0.087 0.000 2.057 216 K HA -0.181 4.139 4.320 0.001 0.000 0.207 216 K C 1.845 178.537 176.600 0.153 0.000 1.049 216 K CA 1.555 57.870 56.287 0.047 0.000 0.931 216 K CB -0.292 32.134 32.500 -0.123 0.000 0.714 216 K HN 0.397 nan 8.250 nan 0.000 0.440 217 F N 1.645 121.626 119.950 0.052 0.000 2.075 217 F HA -0.154 4.374 4.527 0.000 0.000 0.297 217 F C 2.008 177.699 175.800 -0.181 0.000 1.113 217 F CA 1.316 59.218 58.000 -0.163 0.000 1.218 217 F CB -0.381 38.219 39.000 -0.666 0.000 0.984 217 F HN 0.017 nan 8.300 nan 0.000 0.472 218 I N -0.709 119.762 120.570 -0.166 0.000 2.361 218 I HA -0.300 3.870 4.170 0.001 0.000 0.251 218 I C 2.003 177.962 176.117 -0.265 0.000 1.133 218 I CA 1.680 62.809 61.300 -0.284 0.000 1.413 218 I CB -0.400 37.536 38.000 -0.106 0.000 1.073 218 I HN 0.168 nan 8.210 nan 0.000 0.424 219 T N 0.572 115.031 114.554 -0.159 0.000 2.777 219 T HA -0.205 4.146 4.350 0.001 0.000 0.266 219 T C 1.758 176.358 174.700 -0.167 0.000 1.040 219 T CA 1.456 63.474 62.100 -0.136 0.000 1.141 219 T CB -0.157 68.660 68.868 -0.086 0.000 0.868 219 T HN 0.495 nan 8.240 nan 0.000 0.444 220 Q N 0.211 119.905 119.800 -0.176 0.000 2.167 220 Q HA -0.023 4.317 4.340 0.001 0.000 0.202 220 Q C 2.497 178.337 176.000 -0.266 0.000 0.970 220 Q CA 0.884 56.587 55.803 -0.167 0.000 0.855 220 Q CB -0.236 28.453 28.738 -0.082 0.000 0.911 220 Q HN 0.353 nan 8.270 nan 0.000 0.438 221 V N 0.088 119.727 119.914 -0.459 0.000 2.323 221 V HA -0.193 3.927 4.120 0.001 0.000 0.244 221 V C 2.202 178.070 176.094 -0.377 0.000 1.041 221 V CA 1.255 63.221 62.300 -0.556 0.000 1.025 221 V CB -0.293 30.947 31.823 -0.971 0.000 0.656 221 V HN 0.154 nan 8.190 nan 0.000 0.451 222 V N -0.278 119.445 119.914 -0.318 0.000 2.295 222 V HA -0.287 3.833 4.120 0.001 0.000 0.246 222 V C 2.488 178.490 176.094 -0.152 0.000 1.049 222 V CA 2.150 64.319 62.300 -0.218 0.000 1.024 222 V CB -0.691 31.023 31.823 -0.182 0.000 0.648 222 V HN 0.533 nan 8.190 nan 0.000 0.447 223 Q N 0.704 120.420 119.800 -0.139 0.000 2.096 223 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 223 Q C 2.146 178.099 176.000 -0.078 0.000 0.982 223 Q CA 2.404 58.151 55.803 -0.093 0.000 0.850 223 Q CB -0.739 27.949 28.738 -0.083 0.000 0.901 223 Q HN 0.598 nan 8.270 nan 0.000 0.422 224 A N -0.282 122.483 122.820 -0.092 0.000 1.858 224 A HA -0.153 4.167 4.320 0.001 0.000 0.216 224 A C 2.211 179.765 177.584 -0.049 0.000 1.190 224 A CA 2.359 54.360 52.037 -0.061 0.000 0.617 224 A CB -1.239 17.726 19.000 -0.060 0.000 0.827 224 A HN 0.497 nan 8.150 nan 0.000 0.443 225 V N -2.513 117.359 119.914 -0.069 0.000 2.515 225 V HA -0.134 3.986 4.120 0.001 0.000 0.250 225 V C 2.171 178.233 176.094 -0.054 0.000 1.058 225 V CA 1.925 64.193 62.300 -0.054 0.000 1.064 225 V CB -1.254 30.527 31.823 -0.070 0.000 0.675 225 V HN 0.190 nan 8.190 nan 0.000 0.461 226 V N 1.172 121.049 119.914 -0.061 0.000 2.295 226 V HA -0.211 3.909 4.120 0.001 0.000 0.246 226 V C 2.806 178.882 176.094 -0.030 0.000 1.049 226 V CA 2.591 64.863 62.300 -0.046 0.000 1.024 226 V CB -0.835 30.962 31.823 -0.045 0.000 0.648 226 V HN 0.651 nan 8.190 nan 0.000 0.447 227 S N -0.378 115.305 115.700 -0.028 0.000 2.515 227 S HA 0.045 4.515 4.470 0.001 0.000 0.231 227 S C 1.848 176.440 174.600 -0.013 0.000 0.987 227 S CA 0.986 59.176 58.200 -0.017 0.000 0.936 227 S CB -0.084 63.107 63.200 -0.015 0.000 0.766 227 S HN 0.646 nan 8.310 nan 0.000 0.528 228 A N 1.242 124.052 122.820 -0.017 0.000 1.993 228 A HA 0.378 4.698 4.320 0.001 0.000 0.207 228 A C 1.673 179.249 177.584 -0.014 0.000 1.224 228 A CA 0.334 52.364 52.037 -0.011 0.000 0.749 228 A CB -0.077 18.919 19.000 -0.006 0.000 0.884 228 A HN 0.578 nan 8.150 nan 0.000 0.467 229 I N -5.212 115.344 120.570 -0.023 0.000 4.338 229 I HA 0.563 4.734 4.170 0.001 0.000 0.329 229 I C 0.595 176.696 176.117 -0.026 0.000 1.378 229 I CA 0.065 61.349 61.300 -0.026 0.000 1.170 229 I CB 0.527 38.502 38.000 -0.042 0.000 1.206 229 I HN 0.431 nan 8.210 nan 0.000 0.432 230 G N 1.661 110.447 108.800 -0.023 0.000 2.895 230 G HA2 -0.004 3.956 3.960 0.001 0.000 0.686 230 G HA3 -0.004 3.956 3.960 0.001 0.000 0.686 230 G C 0.524 175.415 174.900 -0.015 0.000 1.108 230 G CA -0.295 44.795 45.100 -0.016 0.000 0.761 230 G HN 0.600 nan 8.290 nan 0.000 0.611 231 A N 1.309 124.125 122.820 -0.007 0.000 1.978 231 A HA -0.042 4.278 4.320 0.001 0.000 0.220 231 A C 2.234 179.831 177.584 0.022 0.000 1.170 231 A CA 2.355 54.391 52.037 -0.001 0.000 0.636 231 A CB -0.381 18.623 19.000 0.008 0.000 0.810 231 A HN 1.365 nan 8.150 nan 0.000 0.448 232 D N -0.494 119.929 120.400 0.038 0.000 2.309 232 D HA -0.173 4.468 4.640 0.001 0.000 0.212 232 D C 1.344 177.738 176.300 0.158 0.000 0.968 232 D CA 0.831 54.884 54.000 0.089 0.000 0.882 232 D CB -0.374 40.462 40.800 0.060 0.000 0.918 232 D HN 0.521 nan 8.370 nan 0.000 0.503 233 R N 0.212 120.753 120.500 0.067 0.000 2.507 233 R HA 0.299 4.639 4.340 0.001 0.000 0.298 233 R C -0.465 175.749 176.300 -0.143 0.000 0.999 233 R CA -0.160 55.928 56.100 -0.020 0.000 1.082 233 R CB 1.445 31.695 30.300 -0.083 0.000 1.246 233 R HN 0.012 nan 8.270 nan 0.000 0.553 234 V N 0.327 120.223 119.914 -0.030 0.000 2.487 234 V HA 0.558 4.678 4.120 0.001 0.000 0.298 234 V C 0.260 176.274 176.094 -0.133 0.000 1.028 234 V CA -0.921 61.330 62.300 -0.082 0.000 0.860 234 V CB 1.797 33.563 31.823 -0.095 0.000 0.991 234 V HN 0.280 nan 8.190 nan 0.000 0.427 235 G N 2.923 111.594 108.800 -0.216 0.000 2.432 235 G HA2 0.708 4.668 3.960 0.001 0.000 0.331 235 G HA3 0.708 4.668 3.960 0.001 0.000 0.331 235 G C -1.396 173.283 174.900 -0.368 0.000 1.170 235 G CA -0.621 44.030 45.100 -0.748 0.000 0.943 235 G HN 0.555 nan 8.290 nan 0.000 0.483 236 V N 0.789 120.504 119.914 -0.332 0.000 2.588 236 V HA 0.618 4.738 4.120 0.001 0.000 0.304 236 V C -0.115 175.936 176.094 -0.071 0.000 1.042 236 V CA -0.907 61.297 62.300 -0.161 0.000 0.877 236 V CB 1.860 33.576 31.823 -0.179 0.000 0.996 236 V HN 0.838 nan 8.190 nan 0.000 0.425 237 R N 3.326 123.780 120.500 -0.078 0.000 2.480 237 R HA 0.847 5.187 4.340 0.001 0.000 0.306 237 R C -1.121 175.088 176.300 -0.152 0.000 0.958 237 R CA -0.358 55.659 56.100 -0.139 0.000 0.861 237 R CB 1.930 32.044 30.300 -0.310 0.000 1.171 237 R HN 0.708 nan 8.270 nan 0.000 0.445 238 V N 0.284 120.112 119.914 -0.143 0.000 3.158 238 V HA 0.778 4.899 4.120 0.001 0.000 0.311 238 V C -0.803 175.242 176.094 -0.083 0.000 1.181 238 V CA -0.590 61.656 62.300 -0.089 0.000 1.054 238 V CB 2.227 34.028 31.823 -0.038 0.000 1.085 238 V HN 0.857 nan 8.190 nan 0.000 0.446 239 S N -0.797 114.893 115.700 -0.017 0.000 2.680 239 S HA 0.431 4.901 4.470 0.001 0.000 0.140 239 S C -1.941 172.699 174.600 0.067 0.000 1.357 239 S CA -0.238 57.990 58.200 0.047 0.000 1.201 239 S CB 1.048 64.321 63.200 0.121 0.000 1.547 239 S HN 0.776 nan 8.310 nan 0.000 0.411 240 P HA 0.053 nan 4.420 nan 0.000 0.225 240 P C 1.037 178.375 177.300 0.063 0.000 1.148 240 P CA 1.062 64.197 63.100 0.058 0.000 0.779 240 P CB 0.066 31.800 31.700 0.057 0.000 0.780 241 A N -0.988 121.877 122.820 0.075 0.000 2.390 241 A HA 0.281 4.601 4.320 0.001 0.000 0.232 241 A C 1.084 178.717 177.584 0.083 0.000 1.233 241 A CA -0.225 51.857 52.037 0.074 0.000 0.907 241 A CB -0.219 18.826 19.000 0.074 0.000 0.967 241 A HN 0.089 nan 8.150 nan 0.000 0.512 242 I N 1.204 121.833 120.570 0.099 0.000 2.353 242 I HA 0.160 4.330 4.170 0.001 0.000 0.293 242 I C -0.071 176.106 176.117 0.101 0.000 0.992 242 I CA -0.422 60.946 61.300 0.114 0.000 1.268 242 I CB 1.675 39.770 38.000 0.158 0.000 1.387 242 I HN 0.374 nan 8.210 nan 0.000 0.478 243 D N 3.431 123.897 120.400 0.109 0.000 2.525 243 D HA -0.001 4.640 4.640 0.001 0.000 0.229 243 D C 0.628 176.959 176.300 0.051 0.000 1.202 243 D CA -0.326 53.725 54.000 0.086 0.000 0.828 243 D CB -0.143 40.731 40.800 0.122 0.000 1.008 243 D HN 0.471 nan 8.370 nan 0.000 0.493 244 H N 1.548 120.540 119.070 -0.131 0.000 3.092 244 H HA -0.054 4.502 4.556 0.000 0.000 0.332 244 H C 0.801 175.586 175.328 -0.906 0.000 1.029 244 H CA -0.078 55.700 56.048 -0.450 0.000 1.376 244 H CB 0.497 30.100 29.762 -0.266 0.000 1.329 244 H HN 0.117 nan 8.280 nan 0.000 0.598 245 L N 4.855 124.907 121.223 -1.951 0.000 3.739 245 L HA -0.324 4.017 4.340 0.001 0.000 0.442 245 L C -0.158 176.101 176.870 -1.018 0.000 1.241 245 L CA 0.717 54.425 54.840 -1.886 0.000 0.819 245 L CB -1.365 39.865 42.059 -1.381 0.000 1.679 245 L HN 0.960 nan 8.230 nan 0.000 0.889 246 D N -2.113 117.917 120.400 -0.616 0.000 2.811 246 D HA -0.213 4.427 4.640 0.001 0.000 0.231 246 D C 0.838 177.037 176.300 -0.169 0.000 1.157 246 D CA 1.400 55.320 54.000 -0.134 0.000 0.716 246 D CB -0.605 40.164 40.800 -0.053 0.000 1.077 246 D HN 0.717 nan 8.370 nan 0.000 0.428 247 A N 0.273 122.967 122.820 -0.210 0.000 3.157 247 A HA 0.510 4.830 4.320 0.001 0.000 0.276 247 A C 0.465 178.020 177.584 -0.048 0.000 1.524 247 A CA -0.274 51.675 52.037 -0.146 0.000 1.236 247 A CB 0.047 18.936 19.000 -0.185 0.000 1.173 247 A HN 0.257 nan 8.150 nan 0.000 0.595 248 M N 0.890 120.478 119.600 -0.020 0.000 2.537 248 M HA 0.387 4.868 4.480 0.001 0.000 0.324 248 M C -1.093 175.213 176.300 0.010 0.000 1.187 248 M CA -0.379 54.931 55.300 0.016 0.000 0.993 248 M CB 1.569 34.191 32.600 0.038 0.000 1.666 248 M HN 0.535 nan 8.290 nan 0.000 0.461 249 D N 0.309 120.722 120.400 0.022 0.000 2.879 249 D HA 0.210 4.850 4.640 0.001 0.000 0.236 249 D C 0.416 176.731 176.300 0.024 0.000 1.171 249 D CA -0.079 53.933 54.000 0.020 0.000 0.868 249 D CB 1.917 42.732 40.800 0.025 0.000 1.598 249 D HN 0.774 nan 8.370 nan 0.000 0.497 250 S N 3.114 118.827 115.700 0.020 0.000 2.400 250 S HA -0.170 4.300 4.470 0.001 0.000 0.232 250 S C 0.877 175.491 174.600 0.023 0.000 1.025 250 S CA 0.814 59.026 58.200 0.021 0.000 0.993 250 S CB -0.001 63.209 63.200 0.017 0.000 0.808 250 S HN 0.485 nan 8.310 nan 0.000 0.478 251 N N 1.133 119.848 118.700 0.025 0.000 2.752 251 N HA 0.377 5.117 4.740 0.001 0.000 0.260 251 N C -2.673 172.856 175.510 0.032 0.000 1.562 251 N CA -1.953 51.113 53.050 0.027 0.000 0.788 251 N CB 1.327 39.829 38.487 0.024 0.000 1.192 251 N HN -0.031 nan 8.380 nan 0.000 0.503 252 P HA -0.181 nan 4.420 nan 0.000 0.216 252 P C 1.674 179.000 177.300 0.044 0.000 1.154 252 P CA 0.765 63.890 63.100 0.042 0.000 0.865 252 P CB 0.475 32.203 31.700 0.047 0.000 0.789 253 L N -0.789 120.458 121.223 0.041 0.000 2.017 253 L HA -0.132 4.208 4.340 0.001 0.000 0.208 253 L C 2.438 179.331 176.870 0.038 0.000 1.073 253 L CA 2.171 57.035 54.840 0.041 0.000 0.745 253 L CB -1.611 40.468 42.059 0.034 0.000 0.894 253 L HN -0.087 nan 8.230 nan 0.000 0.432 254 S N -0.977 114.742 115.700 0.033 0.000 2.356 254 S HA -0.184 4.286 4.470 0.001 0.000 0.223 254 S C 2.036 176.656 174.600 0.033 0.000 1.032 254 S CA 1.569 59.787 58.200 0.030 0.000 1.005 254 S CB -0.589 62.626 63.200 0.026 0.000 0.867 254 S HN 0.452 nan 8.310 nan 0.000 0.449 255 L N 1.846 123.090 121.223 0.036 0.000 2.017 255 L HA 0.113 4.454 4.340 0.001 0.000 0.208 255 L C 2.373 179.268 176.870 0.042 0.000 1.073 255 L CA 2.452 57.315 54.840 0.039 0.000 0.745 255 L CB -1.514 40.569 42.059 0.040 0.000 0.894 255 L HN 0.364 nan 8.230 nan 0.000 0.432 256 G N -0.273 108.555 108.800 0.047 0.000 2.446 256 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 256 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 256 G C 1.622 176.556 174.900 0.056 0.000 1.168 256 G CA 1.189 46.323 45.100 0.055 0.000 0.771 256 G HN 0.454 nan 8.290 nan 0.000 0.551 257 L N 0.707 121.961 121.223 0.051 0.000 2.042 257 L HA -0.097 4.244 4.340 0.001 0.000 0.210 257 L C 3.423 180.320 176.870 0.044 0.000 1.076 257 L CA 1.050 55.921 54.840 0.050 0.000 0.749 257 L CB -0.461 41.622 42.059 0.040 0.000 0.893 257 L HN 0.320 nan 8.230 nan 0.000 0.432 258 A N -0.440 122.402 122.820 0.036 0.000 1.933 258 A HA -0.132 4.188 4.320 0.001 0.000 0.218 258 A C 2.335 179.934 177.584 0.026 0.000 1.175 258 A CA 1.703 53.757 52.037 0.029 0.000 0.628 258 A CB -0.680 18.336 19.000 0.027 0.000 0.814 258 A HN 0.208 nan 8.150 nan 0.000 0.444 259 V N -0.634 119.297 119.914 0.029 0.000 2.323 259 V HA -0.194 3.926 4.120 0.001 0.000 0.244 259 V C 2.570 178.676 176.094 0.021 0.000 1.041 259 V CA 1.800 64.110 62.300 0.017 0.000 1.025 259 V CB -0.718 31.113 31.823 0.013 0.000 0.656 259 V HN 0.356 nan 8.190 nan 0.000 0.451 260 V N 0.266 120.208 119.914 0.047 0.000 2.282 260 V HA -0.308 3.812 4.120 0.001 0.000 0.249 260 V C 2.617 178.774 176.094 0.105 0.000 1.057 260 V CA 2.447 64.803 62.300 0.094 0.000 1.032 260 V CB -0.660 31.245 31.823 0.136 0.000 0.645 260 V HN 0.637 nan 8.190 nan 0.000 0.447 261 E N 0.348 120.588 120.200 0.067 0.000 2.110 261 E HA -0.212 4.138 4.350 0.001 0.000 0.193 261 E C 2.303 178.916 176.600 0.020 0.000 0.988 261 E CA 1.319 57.748 56.400 0.047 0.000 0.804 261 E CB -0.221 29.497 29.700 0.030 0.000 0.745 261 E HN 0.341 nan 8.360 nan 0.000 0.458 262 R N -0.012 120.491 120.500 0.004 0.000 2.096 262 R HA -0.053 4.287 4.340 0.001 0.000 0.235 262 R C 2.492 178.771 176.300 -0.035 0.000 1.127 262 R CA 1.133 57.214 56.100 -0.031 0.000 0.968 262 R CB -0.781 29.498 30.300 -0.034 0.000 0.861 262 R HN 0.346 nan 8.270 nan 0.000 0.440 263 L N 0.707 121.935 121.223 0.008 0.000 2.072 263 L HA -0.118 4.223 4.340 0.001 0.000 0.205 263 L C 1.981 178.907 176.870 0.092 0.000 1.079 263 L CA 0.963 55.826 54.840 0.038 0.000 0.752 263 L CB -0.590 41.496 42.059 0.044 0.000 0.906 263 L HN 0.106 nan 8.230 nan 0.000 0.436 264 N N 0.649 119.426 118.700 0.129 0.000 2.104 264 N HA -0.224 4.516 4.740 0.001 0.000 0.190 264 N C 1.790 177.318 175.510 0.029 0.000 1.024 264 N CA 1.341 54.447 53.050 0.094 0.000 0.853 264 N CB -0.192 38.340 38.487 0.076 0.000 1.008 264 N HN 0.323 nan 8.380 nan 0.000 0.424 265 K N 0.832 121.217 120.400 -0.025 0.000 2.097 265 K HA 0.033 4.354 4.320 0.001 0.000 0.205 265 K C 2.050 178.501 176.600 -0.248 0.000 1.050 265 K CA 0.645 56.852 56.287 -0.134 0.000 0.938 265 K CB -0.044 32.329 32.500 -0.212 0.000 0.718 265 K HN 0.080 nan 8.250 nan 0.000 0.442 266 I N 1.093 121.566 120.570 -0.162 0.000 2.252 266 I HA -0.297 3.873 4.170 0.001 0.000 0.245 266 I C 2.374 178.481 176.117 -0.017 0.000 1.102 266 I CA 1.276 62.503 61.300 -0.121 0.000 1.385 266 I CB -0.171 37.781 38.000 -0.080 0.000 1.064 266 I HN 0.319 nan 8.210 nan 0.000 0.414 267 Q N 0.402 120.213 119.800 0.018 0.000 2.084 267 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 267 Q C 2.393 178.431 176.000 0.064 0.000 0.978 267 Q CA 1.381 57.211 55.803 0.044 0.000 0.844 267 Q CB -0.132 28.638 28.738 0.054 0.000 0.898 267 Q HN 0.527 nan 8.270 nan 0.000 0.426 268 L N -0.249 121.032 121.223 0.097 0.000 2.017 268 L HA -0.217 4.123 4.340 0.001 0.000 0.208 268 L C 2.299 179.291 176.870 0.203 0.000 1.073 268 L CA 1.243 56.171 54.840 0.147 0.000 0.745 268 L CB -0.509 41.667 42.059 0.194 0.000 0.894 268 L HN 0.296 nan 8.230 nan 0.000 0.432 269 H N -1.107 117.960 119.070 -0.005 0.000 2.389 269 H HA -0.065 4.491 4.556 0.000 0.000 0.299 269 H C 2.534 177.856 175.328 -0.009 0.000 1.081 269 H CA 1.217 57.260 56.048 -0.008 0.000 1.345 269 H CB -0.284 29.473 29.762 -0.009 0.000 1.393 269 H HN 0.167 nan 8.280 nan 0.000 0.520 270 S N -1.225 114.550 115.700 0.124 0.000 2.453 270 S HA 0.078 4.548 4.470 0.001 0.000 0.231 270 S C 1.790 176.412 174.600 0.036 0.000 1.005 270 S CA 0.813 59.048 58.200 0.058 0.000 0.949 270 S CB -0.140 63.080 63.200 0.034 0.000 0.774 270 S HN 0.797 nan 8.310 nan 0.000 0.510 271 G N 1.009 109.833 108.800 0.040 0.000 2.159 271 G HA2 -0.235 3.726 3.960 0.001 0.000 0.256 271 G HA3 -0.235 3.726 3.960 0.001 0.000 0.256 271 G C 0.103 175.010 174.900 0.012 0.000 0.977 271 G CA 0.476 45.588 45.100 0.019 0.000 0.652 271 G HN 0.716 nan 8.290 nan 0.000 0.531 272 S N -1.097 114.614 115.700 0.018 0.000 2.588 272 S HA 0.701 5.171 4.470 0.001 0.000 0.275 272 S C -0.316 174.299 174.600 0.024 0.000 1.130 272 S CA -0.596 57.612 58.200 0.014 0.000 0.855 272 S CB 1.359 64.565 63.200 0.010 0.000 1.116 272 S HN 0.372 nan 8.310 nan 0.000 0.472 273 K N 1.858 122.274 120.400 0.027 0.000 2.098 273 K HA 0.503 4.824 4.320 0.001 0.000 0.261 273 K C -0.372 176.271 176.600 0.071 0.000 0.987 273 K CA -0.596 55.720 56.287 0.048 0.000 0.916 273 K CB 0.834 33.356 32.500 0.037 0.000 1.039 273 K HN 0.533 nan 8.250 nan 0.000 0.455 274 L N 1.055 122.343 121.223 0.109 0.000 2.475 274 L HA 0.067 4.408 4.340 0.001 0.000 0.253 274 L C 1.598 178.525 176.870 0.095 0.000 1.198 274 L CA 0.022 54.906 54.840 0.074 0.000 0.814 274 L CB 0.528 42.621 42.059 0.055 0.000 1.134 274 L HN 0.828 nan 8.230 nan 0.000 0.478 275 A N 0.866 123.703 122.820 0.028 0.000 1.930 275 A HA -0.017 4.303 4.320 0.001 0.000 0.217 275 A C 0.135 177.814 177.584 0.158 0.000 1.175 275 A CA 1.628 53.722 52.037 0.095 0.000 0.627 275 A CB -0.312 18.776 19.000 0.146 0.000 0.815 275 A HN 0.756 nan 8.150 nan 0.000 0.443 276 Y N -5.512 114.855 120.300 0.113 0.000 2.927 276 Y HA 0.522 5.072 4.550 0.000 0.000 0.392 276 Y C -1.642 174.218 175.900 -0.065 0.000 1.159 276 Y CA -2.148 56.003 58.100 0.086 0.000 1.220 276 Y CB 0.027 38.465 38.460 -0.036 0.000 1.506 276 Y HN 0.195 nan 8.280 nan 0.000 0.481 277 L N 2.925 124.189 121.223 0.068 0.000 2.313 277 L HA 0.624 4.965 4.340 0.001 0.000 0.283 277 L C -1.395 175.413 176.870 -0.103 0.000 1.013 277 L CA -0.549 54.147 54.840 -0.240 0.000 0.816 277 L CB 1.039 42.660 42.059 -0.731 0.000 1.236 277 L HN 0.859 nan 8.230 nan 0.000 0.419 278 H N 4.586 123.579 119.070 -0.127 0.000 2.511 278 H HA 0.683 5.239 4.556 0.000 0.000 0.328 278 H C -1.487 173.656 175.328 -0.309 0.000 1.044 278 H CA -0.595 55.306 56.048 -0.244 0.000 1.212 278 H CB 1.406 31.137 29.762 -0.052 0.000 1.428 278 H HN 0.445 nan 8.280 nan 0.000 0.483 279 V N 5.027 124.849 119.914 -0.153 0.000 2.588 279 V HA 0.307 4.428 4.120 0.001 0.000 0.304 279 V C 0.121 176.190 176.094 -0.042 0.000 1.042 279 V CA -0.824 61.400 62.300 -0.126 0.000 0.877 279 V CB 2.069 33.853 31.823 -0.064 0.000 0.996 279 V HN 0.824 nan 8.190 nan 0.000 0.425 280 T N 4.968 119.514 114.554 -0.012 0.000 2.837 280 T HA 0.510 4.860 4.350 0.001 0.000 0.285 280 T C -0.320 174.451 174.700 0.118 0.000 0.984 280 T CA -0.527 61.616 62.100 0.072 0.000 1.049 280 T CB 1.142 70.126 68.868 0.193 0.000 0.947 280 T HN 0.837 nan 8.240 nan 0.000 0.472 281 Q N 2.161 122.044 119.800 0.138 0.000 2.309 281 Q HA 0.625 4.966 4.340 0.001 0.000 0.264 281 Q C -2.834 173.218 176.000 0.087 0.000 1.008 281 Q CA -2.206 53.671 55.803 0.124 0.000 0.853 281 Q CB 0.717 29.543 28.738 0.146 0.000 1.314 281 Q HN 0.238 nan 8.270 nan 0.000 0.448 298 E N 1.057 121.268 120.200 0.019 0.000 2.425 298 E HA 0.481 4.832 4.350 0.001 0.000 0.258 298 E C 0.725 177.335 176.600 0.016 0.000 1.151 298 E CA 0.657 57.066 56.400 0.016 0.000 0.958 298 E CB -0.940 28.769 29.700 0.015 0.000 0.968 298 E HN 1.573 nan 8.360 nan 0.000 0.451 299 E N -0.330 119.878 120.200 0.012 0.000 2.405 299 E HA 0.267 4.617 4.350 0.001 0.000 0.194 299 E C 1.471 178.080 176.600 0.015 0.000 1.149 299 E CA 1.109 57.515 56.400 0.010 0.000 0.933 299 E CB -1.430 28.273 29.700 0.006 0.000 1.028 299 E HN 0.874 nan 8.360 nan 0.000 0.487 300 E N -0.565 119.646 120.200 0.018 0.000 2.526 300 E HA 0.186 4.536 4.350 0.001 0.000 0.198 300 E C 1.893 178.509 176.600 0.028 0.000 1.091 300 E CA 1.093 57.505 56.400 0.021 0.000 0.880 300 E CB -1.070 28.643 29.700 0.021 0.000 0.873 300 E HN 0.875 nan 8.360 nan 0.000 0.527 301 E N 0.112 120.330 120.200 0.030 0.000 2.046 301 E HA 0.243 4.594 4.350 0.001 0.000 0.190 301 E C 2.544 179.173 176.600 0.049 0.000 0.982 301 E CA 1.338 57.763 56.400 0.042 0.000 0.800 301 E CB -0.863 28.860 29.700 0.039 0.000 0.756 301 E HN 0.870 nan 8.360 nan 0.000 0.449 302 A N 0.876 123.718 122.820 0.038 0.000 1.940 302 A HA -0.023 4.297 4.320 0.001 0.000 0.219 302 A C 2.700 180.305 177.584 0.035 0.000 1.176 302 A CA 3.342 55.404 52.037 0.043 0.000 0.631 302 A CB -0.923 18.093 19.000 0.027 0.000 0.814 302 A HN 0.695 nan 8.150 nan 0.000 0.446 303 R N -0.143 120.372 120.500 0.026 0.000 2.066 303 R HA 0.088 4.428 4.340 0.001 0.000 0.232 303 R C 2.278 178.590 176.300 0.019 0.000 1.131 303 R CA 1.536 57.646 56.100 0.016 0.000 0.955 303 R CB -1.552 28.757 30.300 0.015 0.000 0.851 303 R HN 0.691 nan 8.270 nan 0.000 0.432 304 L N -0.224 121.020 121.223 0.034 0.000 2.012 304 L HA -0.218 4.122 4.340 0.001 0.000 0.210 304 L C 2.643 179.545 176.870 0.053 0.000 1.073 304 L CA 2.030 56.897 54.840 0.044 0.000 0.748 304 L CB -0.228 41.865 42.059 0.056 0.000 0.891 304 L HN 0.347 nan 8.230 nan 0.000 0.431 305 M N -0.580 119.066 119.600 0.076 0.000 2.108 305 M HA -0.222 4.258 4.480 0.001 0.000 0.261 305 M C 2.452 178.734 176.300 -0.030 0.000 1.066 305 M CA 1.597 56.966 55.300 0.115 0.000 1.107 305 M CB -1.251 31.457 32.600 0.181 0.000 1.356 305 M HN 0.267 nan 8.290 nan 0.000 0.406 306 R N 0.263 120.735 120.500 -0.046 0.000 2.115 306 R HA -0.033 4.308 4.340 0.001 0.000 0.226 306 R C 1.951 178.177 176.300 -0.124 0.000 1.100 306 R CA 1.755 57.784 56.100 -0.119 0.000 0.980 306 R CB -1.050 29.216 30.300 -0.057 0.000 0.875 306 R HN 0.299 nan 8.270 nan 0.000 0.445 307 T N 0.974 115.493 114.554 -0.058 0.000 2.777 307 T HA -0.044 4.306 4.350 0.001 0.000 0.266 307 T C 1.697 176.374 174.700 -0.039 0.000 1.040 307 T CA 1.405 63.483 62.100 -0.036 0.000 1.141 307 T CB -0.121 68.746 68.868 -0.003 0.000 0.868 307 T HN 0.136 nan 8.240 nan 0.000 0.444 308 L N 0.514 121.718 121.223 -0.032 0.000 2.056 308 L HA -0.024 4.316 4.340 0.001 0.000 0.207 308 L C 2.999 179.829 176.870 -0.067 0.000 1.078 308 L CA 1.009 55.862 54.840 0.022 0.000 0.749 308 L CB -0.465 41.676 42.059 0.137 0.000 0.901 308 L HN 0.080 nan 8.230 nan 0.000 0.433 309 R N 0.905 121.136 120.500 -0.449 0.000 2.083 309 R HA -0.165 4.175 4.340 0.001 0.000 0.237 309 R C 1.809 177.957 176.300 -0.254 0.000 1.137 309 R CA 1.766 57.394 56.100 -0.787 0.000 0.951 309 R CB -0.628 28.868 30.300 -1.341 0.000 0.851 309 R HN 0.437 nan 8.270 nan 0.000 0.434 310 N N 0.622 119.213 118.700 -0.181 0.000 2.309 310 N HA -0.105 4.635 4.740 0.001 0.000 0.182 310 N C 1.527 177.016 175.510 -0.036 0.000 1.018 310 N CA 1.292 54.289 53.050 -0.089 0.000 0.876 310 N CB -0.182 38.263 38.487 -0.070 0.000 0.972 310 N HN 0.308 nan 8.380 nan 0.000 0.434 311 A N -0.007 122.811 122.820 -0.003 0.000 1.970 311 A HA -0.061 4.260 4.320 0.001 0.000 0.216 311 A C 0.838 178.479 177.584 0.095 0.000 1.170 311 A CA 0.143 52.205 52.037 0.041 0.000 0.645 311 A CB -0.473 18.561 19.000 0.056 0.000 0.816 311 A HN 0.382 nan 8.150 nan 0.000 0.447 312 Y N 1.412 121.723 120.300 0.018 0.000 2.365 312 Y HA 0.354 4.904 4.550 0.001 0.000 0.340 312 Y C -0.001 175.935 175.900 0.059 0.000 1.016 312 Y CA -0.546 57.592 58.100 0.063 0.000 1.196 312 Y CB 0.451 38.998 38.460 0.146 0.000 1.167 312 Y HN 0.288 nan 8.280 nan 0.000 0.509 313 Q N 5.835 125.244 119.800 -0.651 0.000 2.837 313 Q HA 0.432 4.772 4.340 0.001 0.000 0.235 313 Q C -0.010 175.443 176.000 -0.911 0.000 1.348 313 Q CA 0.116 55.576 55.803 -0.570 0.000 0.990 313 Q CB 0.309 28.881 28.738 -0.276 0.000 1.570 313 Q HN 0.942 nan 8.270 nan 0.000 0.575 314 G N -0.097 108.189 108.800 -0.857 0.000 2.317 314 G HA2 0.066 4.026 3.960 0.001 0.000 0.293 314 G HA3 0.066 4.026 3.960 0.001 0.000 0.293 314 G C -1.004 173.986 174.900 0.149 0.000 1.287 314 G CA -0.955 43.914 45.100 -0.384 0.000 0.850 314 G HN 0.138 nan 8.290 nan 0.000 0.515 315 T N 0.719 115.497 114.554 0.375 0.000 2.916 315 T HA 0.432 4.782 4.350 0.001 0.000 0.303 315 T C -0.931 174.053 174.700 0.473 0.000 1.025 315 T CA 0.683 63.024 62.100 0.402 0.000 1.142 315 T CB 0.425 69.524 68.868 0.385 0.000 0.947 315 T HN 0.467 nan 8.240 nan 0.000 0.544 316 F N 4.058 124.083 119.950 0.125 0.000 2.467 316 F HA 0.597 5.125 4.527 0.001 0.000 0.336 316 F C -0.730 174.994 175.800 -0.127 0.000 1.123 316 F CA -1.266 56.771 58.000 0.063 0.000 0.964 316 F CB 0.788 39.836 39.000 0.080 0.000 1.136 316 F HN 0.402 nan 8.300 nan 0.000 0.447 317 I N 6.773 126.964 120.570 -0.631 0.000 2.382 317 I HA 0.259 4.429 4.170 0.001 0.000 0.286 317 I C -0.470 175.227 176.117 -0.699 0.000 1.002 317 I CA -0.832 60.059 61.300 -0.681 0.000 1.135 317 I CB 0.952 38.352 38.000 -1.000 0.000 1.288 317 I HN 0.659 nan 8.210 nan 0.000 0.448 318 C N 3.162 122.172 119.300 -0.484 0.000 2.405 318 C HA 0.846 5.306 4.460 0.001 0.000 0.365 318 C C 0.309 175.028 174.990 -0.450 0.000 1.233 318 C CA -0.414 58.395 59.018 -0.348 0.000 2.230 318 C CB 1.027 28.636 27.740 -0.220 0.000 2.443 318 C HN 0.814 nan 8.230 nan 0.000 0.556 319 S N 0.761 116.368 115.700 -0.155 0.000 2.537 319 S HA 0.820 5.290 4.470 0.001 0.000 0.270 319 S C -0.570 174.146 174.600 0.194 0.000 1.142 319 S CA 0.576 58.737 58.200 -0.066 0.000 0.870 319 S CB 1.291 64.525 63.200 0.057 0.000 1.112 319 S HN 2.776 nan 8.310 nan 0.000 0.466 320 G N 1.539 110.499 108.800 0.266 0.000 2.951 320 G HA2 0.453 4.413 3.960 0.001 0.000 0.508 320 G HA3 0.453 4.413 3.960 0.001 0.000 0.508 320 G C 0.766 175.747 174.900 0.135 0.000 1.203 320 G CA 0.257 45.468 45.100 0.186 0.000 1.209 320 G HN 2.037 nan 8.290 nan 0.000 0.552 321 G N 0.102 108.951 108.800 0.083 0.000 2.225 321 G HA2 -0.220 3.740 3.960 0.001 0.000 0.267 321 G HA3 -0.220 3.740 3.960 0.001 0.000 0.267 321 G C 0.473 175.353 174.900 -0.034 0.000 1.024 321 G CA 1.048 46.160 45.100 0.021 0.000 0.784 321 G HN 1.467 nan 8.290 nan 0.000 0.507 322 Y N 0.673 120.963 120.300 -0.017 0.000 2.301 322 Y HA 0.554 5.104 4.550 0.000 0.000 0.328 322 Y C 1.371 177.391 175.900 0.200 0.000 1.242 322 Y CA 0.532 58.623 58.100 -0.014 0.000 1.323 322 Y CB 1.410 39.709 38.460 -0.267 0.000 1.266 322 Y HN 0.389 nan 8.280 nan 0.000 0.527 323 T N -1.604 113.177 114.554 0.378 0.000 2.742 323 T HA 0.361 4.711 4.350 0.001 0.000 0.282 323 T C 0.947 175.860 174.700 0.356 0.000 1.025 323 T CA -1.007 61.303 62.100 0.350 0.000 1.020 323 T CB 1.649 70.611 68.868 0.157 0.000 1.317 323 T HN 0.661 nan 8.240 nan 0.000 0.538 324 R N 0.268 120.862 120.500 0.157 0.000 2.080 324 R HA -0.129 4.212 4.340 0.001 0.000 0.236 324 R C 2.193 178.580 176.300 0.145 0.000 1.137 324 R CA 1.906 58.071 56.100 0.108 0.000 0.943 324 R CB -0.442 29.869 30.300 0.019 0.000 0.846 324 R HN 0.842 nan 8.270 nan 0.000 0.431 325 E N 0.668 120.933 120.200 0.108 0.000 2.023 325 E HA -0.228 4.122 4.350 0.001 0.000 0.196 325 E C 2.125 178.793 176.600 0.113 0.000 1.003 325 E CA 1.705 58.160 56.400 0.090 0.000 0.809 325 E CB -0.171 29.565 29.700 0.059 0.000 0.755 325 E HN 0.440 nan 8.360 nan 0.000 0.449 326 L N 0.086 121.384 121.223 0.124 0.000 2.083 326 L HA -0.124 4.216 4.340 0.001 0.000 0.209 326 L C 2.655 179.683 176.870 0.263 0.000 1.083 326 L CA 1.122 56.038 54.840 0.125 0.000 0.752 326 L CB -0.678 41.380 42.059 -0.001 0.000 0.899 326 L HN 0.270 nan 8.230 nan 0.000 0.433 327 G N 0.566 109.567 108.800 0.334 0.000 2.480 327 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 327 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 327 G C 1.551 176.559 174.900 0.180 0.000 1.200 327 G CA 0.870 46.146 45.100 0.294 0.000 0.782 327 G HN 0.280 nan 8.290 nan 0.000 0.554 328 I N 0.730 121.399 120.570 0.164 0.000 2.145 328 I HA -0.256 3.915 4.170 0.001 0.000 0.244 328 I C 2.693 178.871 176.117 0.102 0.000 1.075 328 I CA 1.828 63.201 61.300 0.122 0.000 1.332 328 I CB -0.317 37.750 38.000 0.112 0.000 1.033 328 I HN 0.363 nan 8.210 nan 0.000 0.410 329 E N 1.283 121.548 120.200 0.108 0.000 2.085 329 E HA -0.268 4.082 4.350 0.001 0.000 0.194 329 E C 2.277 178.934 176.600 0.096 0.000 0.994 329 E CA 1.439 57.893 56.400 0.090 0.000 0.801 329 E CB -0.042 29.708 29.700 0.083 0.000 0.743 329 E HN 0.495 nan 8.360 nan 0.000 0.453 330 A N 0.598 123.500 122.820 0.137 0.000 1.865 330 A HA -0.180 4.140 4.320 0.001 0.000 0.217 330 A C 2.425 180.045 177.584 0.060 0.000 1.191 330 A CA 1.890 54.004 52.037 0.129 0.000 0.623 330 A CB -0.833 18.266 19.000 0.164 0.000 0.826 330 A HN 0.235 nan 8.150 nan 0.000 0.444 331 V N -0.196 119.743 119.914 0.040 0.000 2.270 331 V HA -0.197 3.923 4.120 0.001 0.000 0.245 331 V C 3.066 179.180 176.094 0.032 0.000 1.043 331 V CA 1.868 64.177 62.300 0.015 0.000 1.014 331 V CB -1.532 30.298 31.823 0.011 0.000 0.645 331 V HN 0.634 nan 8.190 nan 0.000 0.447 332 A N -0.292 122.557 122.820 0.048 0.000 1.884 332 A HA -0.341 3.979 4.320 0.001 0.000 0.219 332 A C 2.112 179.718 177.584 0.037 0.000 1.197 332 A CA 2.338 54.402 52.037 0.046 0.000 0.637 332 A CB -0.642 18.389 19.000 0.051 0.000 0.827 332 A HN 0.669 nan 8.150 nan 0.000 0.450 333 Q N -1.549 118.274 119.800 0.038 0.000 2.482 333 Q HA 0.238 4.578 4.340 0.001 0.000 0.209 333 Q C 1.062 177.073 176.000 0.019 0.000 0.961 333 Q CA 0.332 56.152 55.803 0.029 0.000 0.945 333 Q CB -0.094 28.663 28.738 0.032 0.000 1.012 333 Q HN 0.975 nan 8.270 nan 0.000 0.515 334 G N 1.583 110.394 108.800 0.019 0.000 2.198 334 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 334 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 334 G C 0.228 175.122 174.900 -0.010 0.000 1.025 334 G CA 0.488 45.591 45.100 0.006 0.000 0.769 334 G HN 0.360 nan 8.290 nan 0.000 0.507 335 D N 0.001 120.404 120.400 0.006 0.000 2.317 335 D HA 0.379 5.020 4.640 0.001 0.000 0.211 335 D C 1.357 177.668 176.300 0.018 0.000 0.966 335 D CA 1.570 55.568 54.000 -0.003 0.000 0.876 335 D CB 0.364 41.197 40.800 0.056 0.000 0.927 335 D HN 1.083 nan 8.370 nan 0.000 0.519 336 A N -0.034 122.816 122.820 0.051 0.000 2.605 336 A HA 0.311 4.632 4.320 0.001 0.000 0.294 336 A C -0.313 177.246 177.584 -0.041 0.000 1.062 336 A CA -0.648 51.466 52.037 0.129 0.000 0.682 336 A CB 1.153 20.234 19.000 0.136 0.000 1.278 336 A HN -0.247 nan 8.150 nan 0.000 0.410 337 D N -0.054 120.269 120.400 -0.128 0.000 2.277 337 D HA 0.197 4.837 4.640 0.001 0.000 0.209 337 D C 0.173 176.147 176.300 -0.544 0.000 0.970 337 D CA 1.265 54.980 54.000 -0.474 0.000 0.874 337 D CB 0.331 40.679 40.800 -0.754 0.000 0.982 337 D HN 0.435 nan 8.370 nan 0.000 0.504 338 L N 0.375 121.359 121.223 -0.399 0.000 2.393 338 L HA 0.449 4.789 4.340 0.001 0.000 0.260 338 L C -0.974 175.669 176.870 -0.378 0.000 1.002 338 L CA -0.935 53.684 54.840 -0.369 0.000 0.818 338 L CB 3.264 45.090 42.059 -0.388 0.000 1.369 338 L HN -0.376 nan 8.230 nan 0.000 0.412 339 V N 0.666 120.369 119.914 -0.351 0.000 2.407 339 V HA 0.388 4.508 4.120 0.001 0.000 0.291 339 V C -0.062 175.746 176.094 -0.476 0.000 1.018 339 V CA -0.592 61.397 62.300 -0.519 0.000 0.842 339 V CB 1.671 33.198 31.823 -0.493 0.000 0.996 339 V HN 0.842 nan 8.190 nan 0.000 0.426 340 S N 4.585 119.977 115.700 -0.513 0.000 2.508 340 S HA 0.740 5.210 4.470 0.001 0.000 0.284 340 S C -1.067 173.335 174.600 -0.330 0.000 1.192 340 S CA -0.533 57.486 58.200 -0.301 0.000 1.070 340 S CB 0.739 63.808 63.200 -0.218 0.000 1.004 340 S HN 0.470 nan 8.310 nan 0.000 0.493 341 Y N 1.456 121.795 120.300 0.064 0.000 2.377 341 Y HA 0.628 5.178 4.550 0.001 0.000 0.339 341 Y C 1.193 177.162 175.900 0.115 0.000 1.011 341 Y CA -0.280 57.886 58.100 0.109 0.000 1.093 341 Y CB 2.050 40.577 38.460 0.111 0.000 1.201 341 Y HN 0.907 nan 8.280 nan 0.000 0.455 342 G N 2.010 110.903 108.800 0.154 0.000 2.543 342 G HA2 0.035 3.996 3.960 0.001 0.000 0.221 342 G HA3 0.035 3.996 3.960 0.001 0.000 0.221 342 G C 1.218 176.074 174.900 -0.074 0.000 1.902 342 G CA -0.247 44.856 45.100 0.005 0.000 0.838 342 G HN 0.605 nan 8.290 nan 0.000 0.650 343 R N -0.043 120.313 120.500 -0.240 0.000 2.113 343 R HA -0.047 4.293 4.340 0.001 0.000 0.244 343 R C 2.653 178.752 176.300 -0.335 0.000 1.142 343 R CA 1.396 57.181 56.100 -0.526 0.000 0.953 343 R CB -0.644 29.086 30.300 -0.950 0.000 0.860 343 R HN 0.284 nan 8.270 nan 0.000 0.438 344 L N -0.890 120.281 121.223 -0.086 0.000 2.131 344 L HA -0.168 4.173 4.340 0.001 0.000 0.210 344 L C 2.095 178.914 176.870 -0.084 0.000 1.092 344 L CA 0.805 55.647 54.840 0.002 0.000 0.759 344 L CB -0.284 41.767 42.059 -0.013 0.000 0.903 344 L HN 0.134 nan 8.230 nan 0.000 0.435 345 F N 0.073 119.942 119.950 -0.136 0.000 2.502 345 F HA -0.068 4.459 4.527 0.000 0.000 0.298 345 F C 2.165 177.828 175.800 -0.228 0.000 1.111 345 F CA 0.711 58.608 58.000 -0.171 0.000 1.445 345 F CB -0.142 38.787 39.000 -0.118 0.000 1.081 345 F HN -0.055 nan 8.300 nan 0.000 0.558 346 I N -0.855 119.691 120.570 -0.040 0.000 2.233 346 I HA -0.267 3.904 4.170 0.001 0.000 0.243 346 I C 2.409 178.247 176.117 -0.465 0.000 1.093 346 I CA 1.616 62.833 61.300 -0.139 0.000 1.380 346 I CB -0.534 37.342 38.000 -0.207 0.000 1.067 346 I HN 0.093 nan 8.210 nan 0.000 0.413 347 S N -0.191 115.143 115.700 -0.610 0.000 2.470 347 S HA 0.020 4.491 4.470 0.001 0.000 0.225 347 S C 0.531 174.834 174.600 -0.494 0.000 1.006 347 S CA 0.146 57.667 58.200 -1.132 0.000 0.934 347 S CB -0.453 62.475 63.200 -0.454 0.000 0.778 347 S HN 0.356 nan 8.310 nan 0.000 0.517 348 N N 2.621 121.146 118.700 -0.292 0.000 2.626 348 N HA 0.359 5.099 4.740 0.001 0.000 0.249 348 N C -2.201 173.169 175.510 -0.234 0.000 1.021 348 N CA -1.833 51.072 53.050 -0.241 0.000 0.886 348 N CB 2.050 40.390 38.487 -0.244 0.000 1.149 348 N HN 0.123 nan 8.380 nan 0.000 0.517 349 P HA -0.140 nan 4.420 nan 0.000 0.217 349 P C -0.076 177.135 177.300 -0.147 0.000 1.150 349 P CA 1.388 64.296 63.100 -0.320 0.000 0.832 349 P CB 0.234 31.450 31.700 -0.806 0.000 0.787 350 D N -0.370 119.904 120.400 -0.211 0.000 2.706 350 D HA 0.015 4.655 4.640 0.001 0.000 0.236 350 D C 1.552 177.780 176.300 -0.120 0.000 1.231 350 D CA -0.548 53.471 54.000 0.031 0.000 0.828 350 D CB -0.600 40.365 40.800 0.274 0.000 1.015 350 D HN 0.002 nan 8.370 nan 0.000 0.484 351 L N 0.402 121.434 121.223 -0.318 0.000 2.081 351 L HA -0.233 4.107 4.340 0.001 0.000 0.212 351 L C 1.950 178.554 176.870 -0.443 0.000 1.080 351 L CA 1.487 56.010 54.840 -0.529 0.000 0.754 351 L CB -0.313 41.091 42.059 -1.091 0.000 0.893 351 L HN 0.014 nan 8.230 nan 0.000 0.433 352 V N -1.127 118.568 119.914 -0.366 0.000 2.237 352 V HA -0.351 3.770 4.120 0.001 0.000 0.245 352 V C 2.564 178.643 176.094 -0.024 0.000 1.046 352 V CA 2.063 64.215 62.300 -0.246 0.000 1.007 352 V CB -0.686 30.968 31.823 -0.281 0.000 0.638 352 V HN 0.462 nan 8.190 nan 0.000 0.445 353 M N -0.246 119.345 119.600 -0.014 0.000 2.106 353 M HA -0.194 4.286 4.480 0.001 0.000 0.259 353 M C 2.387 178.662 176.300 -0.042 0.000 1.068 353 M CA 1.932 57.234 55.300 0.004 0.000 1.100 353 M CB -1.015 31.604 32.600 0.031 0.000 1.351 353 M HN 0.334 nan 8.290 nan 0.000 0.404 354 R N -0.510 119.950 120.500 -0.068 0.000 2.066 354 R HA -0.068 4.273 4.340 0.001 0.000 0.232 354 R C 2.162 178.409 176.300 -0.088 0.000 1.131 354 R CA 1.397 57.446 56.100 -0.085 0.000 0.955 354 R CB -0.500 29.732 30.300 -0.113 0.000 0.851 354 R HN 0.391 nan 8.270 nan 0.000 0.432 355 I N 1.134 121.649 120.570 -0.090 0.000 2.567 355 I HA -0.265 3.905 4.170 0.001 0.000 0.257 355 I C 2.600 178.732 176.117 0.025 0.000 1.184 355 I CA 1.196 62.476 61.300 -0.033 0.000 1.451 355 I CB -0.235 37.730 38.000 -0.059 0.000 1.089 355 I HN 0.213 nan 8.210 nan 0.000 0.441 356 K N 1.500 121.855 120.400 -0.074 0.000 2.044 356 K HA -0.057 4.263 4.320 0.001 0.000 0.204 356 K C 1.990 178.397 176.600 -0.322 0.000 1.049 356 K CA 0.995 56.956 56.287 -0.542 0.000 0.945 356 K CB 0.105 32.117 32.500 -0.814 0.000 0.724 356 K HN 0.264 nan 8.250 nan 0.000 0.440 357 L N 1.009 122.119 121.223 -0.188 0.000 2.554 357 L HA 0.016 4.357 4.340 0.001 0.000 0.226 357 L C 0.674 177.489 176.870 -0.091 0.000 1.137 357 L CA 0.016 54.779 54.840 -0.128 0.000 0.863 357 L CB -0.335 41.671 42.059 -0.089 0.000 0.985 357 L HN 0.411 nan 8.230 nan 0.000 0.451 358 N N 0.249 118.898 118.700 -0.085 0.000 2.741 358 N HA -0.178 4.562 4.740 0.001 0.000 0.251 358 N C 0.245 175.725 175.510 -0.049 0.000 1.112 358 N CA 0.724 53.740 53.050 -0.056 0.000 0.750 358 N CB -0.585 37.874 38.487 -0.046 0.000 1.119 358 N HN 0.405 nan 8.380 nan 0.000 0.561 359 A N 0.197 122.984 122.820 -0.054 0.000 2.346 359 A HA 0.517 4.838 4.320 0.001 0.000 0.255 359 A C -1.719 175.840 177.584 -0.042 0.000 1.113 359 A CA -0.456 51.556 52.037 -0.042 0.000 0.798 359 A CB -0.133 18.844 19.000 -0.038 0.000 1.073 359 A HN 0.263 nan 8.150 nan 0.000 0.502 360 P HA 0.366 nan 4.420 nan 0.000 0.270 360 P C -1.110 176.166 177.300 -0.041 0.000 1.223 360 P CA 0.101 63.183 63.100 -0.030 0.000 0.785 360 P CB 0.340 32.029 31.700 -0.019 0.000 0.923 361 L N 2.105 123.303 121.223 -0.042 0.000 2.333 361 L HA 0.386 4.726 4.340 0.001 0.000 0.280 361 L C 0.292 177.143 176.870 -0.032 0.000 1.004 361 L CA -1.000 53.808 54.840 -0.052 0.000 0.820 361 L CB 1.233 43.255 42.059 -0.062 0.000 1.247 361 L HN 0.298 nan 8.230 nan 0.000 0.416 362 N N 2.736 121.421 118.700 -0.024 0.000 2.454 362 N HA 0.104 4.844 4.740 0.001 0.000 0.254 362 N C -0.195 175.317 175.510 0.004 0.000 1.228 362 N CA 0.059 53.117 53.050 0.013 0.000 0.900 362 N CB 1.061 39.586 38.487 0.063 0.000 1.089 362 N HN 0.515 nan 8.380 nan 0.000 0.449 363 K N 1.023 121.419 120.400 -0.008 0.000 2.149 363 K HA 0.150 4.470 4.320 0.001 0.000 0.245 363 K C -0.430 176.169 176.600 -0.000 0.000 1.024 363 K CA -0.195 56.021 56.287 -0.118 0.000 0.899 363 K CB 0.346 32.757 32.500 -0.148 0.000 1.038 363 K HN 0.514 nan 8.250 nan 0.000 0.496 364 Y N -1.274 119.073 120.300 0.079 0.000 2.429 364 Y HA 0.370 4.920 4.550 0.000 0.000 0.342 364 Y C -0.619 175.362 175.900 0.135 0.000 1.004 364 Y CA -1.734 56.447 58.100 0.135 0.000 1.075 364 Y CB 0.751 39.300 38.460 0.149 0.000 1.214 364 Y HN 0.432 nan 8.280 nan 0.000 0.455 365 N N 2.570 121.500 118.700 0.383 0.000 2.500 365 N HA 0.180 4.921 4.740 0.001 0.000 0.236 365 N C 0.824 176.144 175.510 -0.318 0.000 1.022 365 N CA -0.505 52.591 53.050 0.077 0.000 0.935 365 N CB 0.724 39.271 38.487 0.101 0.000 1.147 365 N HN 0.829 nan 8.380 nan 0.000 0.512 366 R N 2.696 122.816 120.500 -0.634 0.000 2.249 366 R HA -0.080 4.260 4.340 0.001 0.000 0.230 366 R C 0.861 176.751 176.300 -0.684 0.000 1.121 366 R CA 1.380 56.667 56.100 -1.355 0.000 0.997 366 R CB 0.189 30.142 30.300 -0.578 0.000 0.867 366 R HN 0.533 nan 8.270 nan 0.000 0.465 367 K N -0.822 119.402 120.400 -0.293 0.000 2.288 367 K HA -0.039 4.281 4.320 0.001 0.000 0.201 367 K C 1.067 177.654 176.600 -0.022 0.000 1.048 367 K CA 1.560 57.792 56.287 -0.092 0.000 0.956 367 K CB 0.334 32.810 32.500 -0.040 0.000 0.746 367 K HN 0.278 nan 8.250 nan 0.000 0.461 368 T N -1.591 112.952 114.554 -0.017 0.000 3.214 368 T HA 0.173 4.523 4.350 0.001 0.000 0.264 368 T C 0.952 175.777 174.700 0.208 0.000 1.012 368 T CA -0.439 61.718 62.100 0.096 0.000 0.901 368 T CB -0.110 68.821 68.868 0.106 0.000 1.070 368 T HN -0.136 nan 8.240 nan 0.000 0.561 369 F N 1.548 121.429 119.950 -0.114 0.000 2.163 369 F HA 0.195 4.723 4.527 0.001 0.000 0.297 369 F C 0.985 176.495 175.800 -0.482 0.000 1.094 369 F CA -0.087 57.671 58.000 -0.404 0.000 1.290 369 F CB -0.479 38.031 39.000 -0.817 0.000 1.017 369 F HN 0.322 nan 8.300 nan 0.000 0.483 370 Y N -0.488 120.015 120.300 0.339 0.000 2.696 370 Y HA 0.218 4.769 4.550 0.000 0.000 0.260 370 Y C 0.966 176.967 175.900 0.167 0.000 1.165 370 Y CA -1.055 57.197 58.100 0.253 0.000 1.189 370 Y CB -1.097 37.560 38.460 0.327 0.000 1.180 370 Y HN -0.200 nan 8.280 nan 0.000 0.538 371 T N -2.634 112.035 114.554 0.192 0.000 2.849 371 T HA 0.175 4.526 4.350 0.001 0.000 0.284 371 T C 0.808 175.522 174.700 0.023 0.000 1.004 371 T CA -0.537 61.629 62.100 0.110 0.000 1.021 371 T CB 1.322 70.231 68.868 0.068 0.000 1.013 371 T HN 0.021 nan 8.240 nan 0.000 0.527 372 Q N -0.357 119.436 119.800 -0.011 0.000 2.356 372 Q HA 0.229 4.570 4.340 0.001 0.000 0.205 372 Q C 0.046 175.959 176.000 -0.144 0.000 0.901 372 Q CA 0.068 55.809 55.803 -0.104 0.000 0.938 372 Q CB -0.141 28.512 28.738 -0.142 0.000 1.081 372 Q HN 0.814 nan 8.270 nan 0.000 0.517 373 D N 1.184 121.527 120.400 -0.095 0.000 2.458 373 D HA -0.036 4.604 4.640 0.001 0.000 0.243 373 D C -1.385 174.848 176.300 -0.111 0.000 1.146 373 D CA -1.141 52.813 54.000 -0.077 0.000 0.877 373 D CB 1.031 41.813 40.800 -0.030 0.000 1.176 373 D HN 0.002 nan 8.370 nan 0.000 0.461 374 P HA -0.086 nan 4.420 nan 0.000 0.233 374 P C 0.593 177.976 177.300 0.139 0.000 1.167 374 P CA 0.555 63.636 63.100 -0.032 0.000 0.770 374 P CB 0.524 32.219 31.700 -0.008 0.000 0.837 375 V N -1.403 118.572 119.914 0.101 0.000 3.058 375 V HA 0.050 4.171 4.120 0.001 0.000 0.233 375 V C 1.090 177.243 176.094 0.099 0.000 1.255 375 V CA 0.164 62.542 62.300 0.130 0.000 1.267 375 V CB 0.025 31.893 31.823 0.074 0.000 1.049 375 V HN -0.260 nan 8.190 nan 0.000 0.486 376 V N 2.927 122.868 119.914 0.044 0.000 2.475 376 V HA 0.374 4.495 4.120 0.001 0.000 0.292 376 V C 1.517 177.624 176.094 0.022 0.000 1.003 376 V CA 1.467 63.769 62.300 0.003 0.000 1.120 376 V CB -0.398 31.420 31.823 -0.008 0.000 0.937 376 V HN 0.825 nan 8.190 nan 0.000 0.476 377 G N 3.847 112.606 108.800 -0.068 0.000 2.168 377 G HA2 -0.352 3.608 3.960 0.001 0.000 0.257 377 G HA3 -0.352 3.608 3.960 0.001 0.000 0.257 377 G C 0.253 175.321 174.900 0.280 0.000 0.997 377 G CA 0.949 46.027 45.100 -0.036 0.000 0.708 377 G HN 0.872 nan 8.290 nan 0.000 0.520 378 Y N -0.088 120.253 120.300 0.069 0.000 2.886 378 Y HA 0.244 4.794 4.550 0.001 0.000 0.244 378 Y C 2.525 178.568 175.900 0.239 0.000 1.017 378 Y CA 2.116 60.289 58.100 0.122 0.000 1.389 378 Y CB 0.179 38.629 38.460 -0.017 0.000 1.477 378 Y HN 0.450 nan 8.280 nan 0.000 0.466 379 T N -2.573 112.076 114.554 0.159 0.000 3.040 379 T HA 0.138 4.488 4.350 0.001 0.000 0.266 379 T C 0.483 175.237 174.700 0.091 0.000 1.005 379 T CA 0.480 62.633 62.100 0.087 0.000 0.906 379 T CB -0.172 68.754 68.868 0.096 0.000 1.082 379 T HN 0.334 nan 8.240 nan 0.000 0.531 380 D N -0.264 120.159 120.400 0.038 0.000 2.340 380 D HA 0.020 4.660 4.640 0.001 0.000 0.220 380 D C -0.210 176.052 176.300 -0.065 0.000 1.039 380 D CA -0.406 53.581 54.000 -0.020 0.000 0.866 380 D CB -0.775 39.985 40.800 -0.067 0.000 0.913 380 D HN 0.417 nan 8.370 nan 0.000 0.523 381 Y N 2.339 122.638 120.300 -0.001 0.000 2.569 381 Y HA 0.196 4.747 4.550 0.001 0.000 0.332 381 Y C -1.628 174.209 175.900 -0.104 0.000 1.120 381 Y CA -2.050 56.028 58.100 -0.037 0.000 1.416 381 Y CB 0.203 38.635 38.460 -0.047 0.000 1.210 381 Y HN 0.004 nan 8.280 nan 0.000 0.528 382 P HA 0.078 nan 4.420 nan 0.000 0.274 382 P C -0.716 176.588 177.300 0.006 0.000 1.231 382 P CA -0.064 63.083 63.100 0.078 0.000 0.790 382 P CB 0.857 32.616 31.700 0.099 0.000 0.951 383 F N 0.242 120.223 119.950 0.051 0.000 2.368 383 F HA 0.228 4.755 4.527 0.001 0.000 0.308 383 F C 1.351 177.163 175.800 0.020 0.000 1.198 383 F CA -0.640 57.378 58.000 0.030 0.000 1.130 383 F CB -0.114 38.900 39.000 0.023 0.000 1.300 383 F HN 0.082 nan 8.300 nan 0.000 0.537 384 L N 1.886 123.238 121.223 0.215 0.000 2.601 384 L HA 0.084 4.424 4.340 0.001 0.000 0.277 384 L C 0.900 177.830 176.870 0.100 0.000 1.219 384 L CA -0.113 54.793 54.840 0.110 0.000 0.915 384 L CB -0.427 41.676 42.059 0.074 0.000 1.160 384 L HN 0.805 nan 8.230 nan 0.000 0.494 385 Q N 0.000 119.842 119.800 0.069 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 385 Q CB 0.000 28.761 28.738 0.037 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481