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 2eww_1_A DATA FIRST_RESID 12 DATA SEQUENCE ELKILEIIKE AIELGASDIH LTAGAPPAVR IDGYIKFLKD FPRLTPEDTQ DATA SEQUENCE KLAYSVXSEK HRQKLEENGQ VDFSFGVRGV GRFRANVFYQ RGSVAAALRS DATA SEQUENCE LPAEIPEFKK LGLPDKVLEL CHRKXGLILV TGPTGSGKST TIASXIDYIN DATA SEQUENCE QTKSYHIITI EDPIEYVFKH KKSIVNQREV GEDTKSFADA LRAALREDPD DATA SEQUENCE VIFVGEXRDL ETVETALRAA ETGHLVFGTL HTNTAIDTIH RIVDIFPLNQ DATA SEQUENCE QEQVRIVLSF ILQGIISQRL LPKIGGGRVL AYELLIPNTA IRNLIRENKL DATA SEQUENCE QQVYSLXQXX XXXXXXQTXN QTLYKLYKQG LITLEDAXEA SPDPKELER 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.517 176.600 -0.139 0.000 1.382 12 E CA 0.000 56.290 56.400 -0.183 0.000 0.976 12 E CB 0.000 29.791 29.700 0.151 0.000 0.812 13 L N 1.933 123.152 121.223 -0.007 0.000 2.717 13 L HA 0.197 4.539 4.340 0.004 0.000 0.281 13 L C -0.584 176.263 176.870 -0.038 0.000 1.329 13 L CA 1.006 55.843 54.840 -0.005 0.000 1.202 13 L CB -1.600 40.471 42.059 0.020 0.000 1.425 13 L HN 0.339 nan 8.230 nan 0.000 0.438 14 K N 2.208 122.567 120.400 -0.068 0.000 2.450 14 K HA 0.205 4.528 4.320 0.004 0.000 0.257 14 K C 0.986 177.550 176.600 -0.060 0.000 0.953 14 K CA -0.484 55.764 56.287 -0.064 0.000 0.844 14 K CB 2.279 34.732 32.500 -0.079 0.000 1.103 14 K HN 0.213 nan 8.250 nan 0.000 0.429 15 I N 3.101 123.639 120.570 -0.053 0.000 2.185 15 I HA -0.325 3.847 4.170 0.004 0.000 0.246 15 I C 1.629 177.711 176.117 -0.058 0.000 1.088 15 I CA 1.529 62.793 61.300 -0.060 0.000 1.347 15 I CB 0.147 38.099 38.000 -0.080 0.000 1.041 15 I HN 0.548 nan 8.210 nan 0.000 0.415 16 L N 0.748 121.945 121.223 -0.043 0.000 2.131 16 L HA -0.215 4.127 4.340 0.004 0.000 0.210 16 L C 2.230 179.077 176.870 -0.039 0.000 1.092 16 L CA 2.098 56.922 54.840 -0.026 0.000 0.759 16 L CB -0.835 41.219 42.059 -0.008 0.000 0.903 16 L HN 0.398 nan 8.230 nan 0.000 0.435 17 E N -0.865 119.301 120.200 -0.057 0.000 2.170 17 E HA -0.082 4.270 4.350 0.004 0.000 0.191 17 E C 2.228 178.796 176.600 -0.054 0.000 0.981 17 E CA 0.661 57.020 56.400 -0.067 0.000 0.830 17 E CB -0.063 29.566 29.700 -0.118 0.000 0.775 17 E HN 0.585 nan 8.360 nan 0.000 0.470 18 I N 0.796 121.335 120.570 -0.051 0.000 2.163 18 I HA -0.304 3.868 4.170 0.004 0.000 0.243 18 I C 2.178 178.274 176.117 -0.036 0.000 1.085 18 I CA 1.091 62.373 61.300 -0.030 0.000 1.347 18 I CB -0.313 37.671 38.000 -0.026 0.000 1.044 18 I HN 0.200 nan 8.210 nan 0.000 0.408 19 I N 0.768 121.293 120.570 -0.075 0.000 2.163 19 I HA -0.336 3.837 4.170 0.004 0.000 0.243 19 I C 2.549 178.656 176.117 -0.018 0.000 1.085 19 I CA 1.558 62.794 61.300 -0.106 0.000 1.347 19 I CB -0.478 37.389 38.000 -0.221 0.000 1.044 19 I HN 0.171 nan 8.210 nan 0.000 0.408 20 K N 0.473 120.868 120.400 -0.008 0.000 2.032 20 K HA -0.310 4.012 4.320 0.004 0.000 0.218 20 K C 2.128 178.744 176.600 0.025 0.000 1.054 20 K CA 2.225 58.521 56.287 0.015 0.000 0.941 20 K CB -0.333 32.167 32.500 0.000 0.000 0.720 20 K HN 0.365 nan 8.250 nan 0.000 0.449 21 E N 0.060 120.272 120.200 0.020 0.000 2.204 21 E HA -0.149 4.204 4.350 0.004 0.000 0.194 21 E C 1.872 178.496 176.600 0.040 0.000 0.989 21 E CA 0.735 57.155 56.400 0.033 0.000 0.824 21 E CB 0.054 29.777 29.700 0.039 0.000 0.756 21 E HN 0.363 nan 8.360 nan 0.000 0.477 22 A N 0.888 123.731 122.820 0.039 0.000 1.855 22 A HA -0.150 4.172 4.320 0.004 0.000 0.215 22 A C 2.060 179.683 177.584 0.065 0.000 1.191 22 A CA 1.361 53.429 52.037 0.051 0.000 0.613 22 A CB -0.546 18.483 19.000 0.049 0.000 0.829 22 A HN 0.285 nan 8.150 nan 0.000 0.442 23 I N -0.549 120.068 120.570 0.079 0.000 2.394 23 I HA -0.174 3.999 4.170 0.004 0.000 0.251 23 I C 2.320 178.467 176.117 0.049 0.000 1.136 23 I CA 1.375 62.720 61.300 0.075 0.000 1.425 23 I CB -0.444 37.611 38.000 0.091 0.000 1.079 23 I HN 0.380 nan 8.210 nan 0.000 0.425 24 E N 1.545 121.772 120.200 0.045 0.000 2.209 24 E HA -0.191 4.162 4.350 0.004 0.000 0.196 24 E C 1.865 178.485 176.600 0.034 0.000 0.993 24 E CA 1.268 57.689 56.400 0.036 0.000 0.819 24 E CB 0.048 29.769 29.700 0.035 0.000 0.745 24 E HN 0.534 nan 8.360 nan 0.000 0.477 25 L N -0.737 120.509 121.223 0.038 0.000 2.728 25 L HA 0.242 4.585 4.340 0.004 0.000 0.238 25 L C 0.986 177.878 176.870 0.036 0.000 1.143 25 L CA 0.288 55.150 54.840 0.036 0.000 0.937 25 L CB 0.747 42.829 42.059 0.039 0.000 1.225 25 L HN 0.156 nan 8.230 nan 0.000 0.507 26 G N 1.082 109.904 108.800 0.037 0.000 2.314 26 G HA2 -0.240 3.722 3.960 0.004 0.000 0.292 26 G HA3 -0.240 3.722 3.960 0.004 0.000 0.292 26 G C 0.343 175.265 174.900 0.038 0.000 1.059 26 G CA 0.173 45.292 45.100 0.033 0.000 0.982 26 G HN 0.488 nan 8.290 nan 0.000 0.505 27 A N -0.229 122.621 122.820 0.049 0.000 2.371 27 A HA 0.783 5.105 4.320 0.004 0.000 0.257 27 A C 1.572 179.187 177.584 0.051 0.000 1.089 27 A CA 0.922 52.992 52.037 0.054 0.000 0.794 27 A CB 0.577 19.615 19.000 0.063 0.000 1.029 27 A HN 1.705 nan 8.150 nan 0.000 0.488 28 S N 0.912 116.637 115.700 0.043 0.000 2.427 28 S HA 0.132 4.604 4.470 0.004 0.000 0.224 28 S C 0.090 174.716 174.600 0.042 0.000 1.047 28 S CA 0.843 59.059 58.200 0.027 0.000 0.953 28 S CB -0.257 62.950 63.200 0.013 0.000 0.824 28 S HN 0.705 nan 8.310 nan 0.000 0.502 29 D N 0.451 120.888 120.400 0.061 0.000 2.490 29 D HA 0.680 5.322 4.640 0.004 0.000 0.232 29 D C -0.887 175.450 176.300 0.061 0.000 1.053 29 D CA -0.609 53.422 54.000 0.051 0.000 0.914 29 D CB 2.174 43.023 40.800 0.081 0.000 1.431 29 D HN 0.503 nan 8.370 nan 0.000 0.483 30 I N -1.965 118.594 120.570 -0.018 0.000 2.608 30 I HA 0.556 4.728 4.170 0.004 0.000 0.295 30 I C -1.319 174.718 176.117 -0.133 0.000 1.049 30 I CA -0.472 60.828 61.300 -0.000 0.000 1.063 30 I CB 1.957 39.953 38.000 -0.007 0.000 1.248 30 I HN 0.241 nan 8.210 nan 0.000 0.424 31 H N 6.647 125.733 119.070 0.028 0.000 2.589 31 H HA 0.567 5.125 4.556 0.004 0.000 0.351 31 H C -1.307 174.054 175.328 0.055 0.000 1.074 31 H CA -0.633 55.446 56.048 0.050 0.000 1.203 31 H CB 2.473 32.267 29.762 0.053 0.000 1.558 31 H HN 0.501 nan 8.280 nan 0.000 0.522 32 L N 2.626 123.925 121.223 0.128 0.000 2.349 32 L HA 0.413 4.755 4.340 0.004 0.000 0.278 32 L C 0.190 177.086 176.870 0.044 0.000 0.996 32 L CA -0.399 54.484 54.840 0.072 0.000 0.825 32 L CB 2.149 44.214 42.059 0.010 0.000 1.243 32 L HN 0.494 nan 8.230 nan 0.000 0.412 33 T N 0.613 115.204 114.554 0.062 0.000 2.894 33 T HA 0.579 4.931 4.350 0.004 0.000 0.309 33 T C 0.704 175.420 174.700 0.028 0.000 1.208 33 T CA 0.376 62.493 62.100 0.028 0.000 1.016 33 T CB 1.871 70.784 68.868 0.075 0.000 1.192 33 T HN 0.600 nan 8.240 nan 0.000 0.491 34 A N 3.021 125.843 122.820 0.004 0.000 1.842 34 A HA 0.124 4.446 4.320 0.004 0.000 0.217 34 A C 2.406 179.992 177.584 0.003 0.000 1.206 34 A CA 2.598 54.635 52.037 0.001 0.000 0.630 34 A CB -1.732 17.265 19.000 -0.005 0.000 0.839 34 A HN 1.312 nan 8.150 nan 0.000 0.447 35 G N -0.610 108.191 108.800 0.002 0.000 2.503 35 G HA2 0.116 4.079 3.960 0.004 0.000 0.221 35 G HA3 0.116 4.079 3.960 0.004 0.000 0.221 35 G C 0.787 175.662 174.900 -0.042 0.000 1.131 35 G CA 1.563 46.653 45.100 -0.018 0.000 0.756 35 G HN 1.096 nan 8.290 nan 0.000 0.572 36 A N 0.139 122.945 122.820 -0.025 0.000 2.269 36 A HA 0.770 5.093 4.320 0.004 0.000 0.327 36 A C -2.302 175.286 177.584 0.006 0.000 1.112 36 A CA -1.543 50.447 52.037 -0.078 0.000 0.865 36 A CB 1.332 20.291 19.000 -0.068 0.000 1.227 36 A HN 0.143 nan 8.150 nan 0.000 0.498 37 P HA 0.294 nan 4.420 nan 0.000 0.274 37 P C -2.733 174.694 177.300 0.211 0.000 1.246 37 P CA -1.574 61.584 63.100 0.096 0.000 0.795 37 P CB -0.658 31.093 31.700 0.085 0.000 1.006 38 P HA 0.002 nan 4.420 nan 0.000 0.260 38 P C -0.267 177.155 177.300 0.203 0.000 1.172 38 P CA 1.024 64.219 63.100 0.159 0.000 0.760 38 P CB -0.143 31.619 31.700 0.105 0.000 0.773 39 A N 3.336 126.264 122.820 0.180 0.000 2.256 39 A HA 0.736 5.059 4.320 0.004 0.000 0.318 39 A C -0.693 176.916 177.584 0.041 0.000 1.103 39 A CA -0.503 51.559 52.037 0.041 0.000 0.860 39 A CB 1.116 20.062 19.000 -0.089 0.000 1.182 39 A HN 0.375 nan 8.150 nan 0.000 0.501 40 V N 0.742 120.640 119.914 -0.026 0.000 2.817 40 V HA 0.387 4.510 4.120 0.004 0.000 0.303 40 V C -0.415 175.686 176.094 0.013 0.000 1.151 40 V CA -0.613 61.706 62.300 0.030 0.000 0.929 40 V CB 2.003 33.845 31.823 0.032 0.000 1.030 40 V HN 0.940 nan 8.190 nan 0.000 0.427 41 R N 4.534 125.071 120.500 0.062 0.000 2.198 41 R HA 0.657 4.999 4.340 0.004 0.000 0.339 41 R C -1.282 175.046 176.300 0.048 0.000 1.020 41 R CA -0.314 55.811 56.100 0.042 0.000 0.864 41 R CB 0.617 30.950 30.300 0.054 0.000 1.105 41 R HN 0.652 nan 8.270 nan 0.000 0.463 42 I N 4.584 125.191 120.570 0.063 0.000 2.382 42 I HA 0.134 4.307 4.170 0.004 0.000 0.286 42 I C -0.169 176.025 176.117 0.128 0.000 1.002 42 I CA -0.409 60.938 61.300 0.079 0.000 1.135 42 I CB 1.893 39.937 38.000 0.072 0.000 1.288 42 I HN 0.685 nan 8.210 nan 0.000 0.448 43 D N 4.960 125.412 120.400 0.087 0.000 3.039 43 D HA -0.209 4.434 4.640 0.004 0.000 0.222 43 D C 1.138 177.425 176.300 -0.021 0.000 1.179 43 D CA 1.867 55.920 54.000 0.088 0.000 0.880 43 D CB -0.935 39.981 40.800 0.194 0.000 1.115 43 D HN 1.144 nan 8.370 nan 0.000 0.416 44 G N -1.677 107.085 108.800 -0.062 0.000 2.175 44 G HA2 -0.337 3.626 3.960 0.004 0.000 0.244 44 G HA3 -0.337 3.626 3.960 0.004 0.000 0.244 44 G C -0.019 174.702 174.900 -0.299 0.000 0.982 44 G CA 0.192 45.171 45.100 -0.200 0.000 0.641 44 G HN 0.405 nan 8.290 nan 0.000 0.527 45 Y N -0.145 120.135 120.300 -0.033 0.000 2.330 45 Y HA 0.685 5.237 4.550 0.004 0.000 0.336 45 Y C 0.810 176.659 175.900 -0.086 0.000 1.036 45 Y CA -1.219 56.850 58.100 -0.052 0.000 1.125 45 Y CB 1.070 39.507 38.460 -0.038 0.000 1.194 45 Y HN 0.067 nan 8.280 nan 0.000 0.469 46 I N 4.278 124.851 120.570 0.006 0.000 2.471 46 I HA 0.132 4.304 4.170 0.004 0.000 0.286 46 I C -0.407 175.576 176.117 -0.223 0.000 1.079 46 I CA 0.147 61.351 61.300 -0.160 0.000 1.398 46 I CB 0.245 38.073 38.000 -0.287 0.000 1.403 46 I HN 0.422 nan 8.210 nan 0.000 0.530 47 K N 5.912 126.168 120.400 -0.240 0.000 2.397 47 K HA 0.521 4.843 4.320 0.004 0.000 0.253 47 K C -1.241 175.212 176.600 -0.245 0.000 0.932 47 K CA -0.317 55.852 56.287 -0.197 0.000 0.795 47 K CB 1.164 33.641 32.500 -0.037 0.000 1.159 47 K HN 0.175 nan 8.250 nan 0.000 0.424 48 F N 4.097 124.073 119.950 0.043 0.000 2.421 48 F HA 0.205 4.734 4.527 0.004 0.000 0.358 48 F C 0.373 176.197 175.800 0.041 0.000 1.115 48 F CA -1.067 56.958 58.000 0.042 0.000 1.160 48 F CB 0.289 39.308 39.000 0.033 0.000 1.123 48 F HN 0.270 nan 8.300 nan 0.000 0.508 49 L N 3.149 124.485 121.223 0.188 0.000 2.448 49 L HA 0.255 4.598 4.340 0.004 0.000 0.278 49 L C 1.107 178.062 176.870 0.143 0.000 1.201 49 L CA -0.159 54.763 54.840 0.138 0.000 1.036 49 L CB -0.370 41.752 42.059 0.104 0.000 1.325 49 L HN 0.565 nan 8.230 nan 0.000 0.441 50 K N 0.316 120.792 120.400 0.127 0.000 2.288 50 K HA -0.107 4.215 4.320 0.004 0.000 0.201 50 K C 0.515 177.156 176.600 0.068 0.000 1.048 50 K CA 0.871 57.208 56.287 0.084 0.000 0.956 50 K CB -0.334 32.198 32.500 0.053 0.000 0.746 50 K HN 0.539 nan 8.250 nan 0.000 0.461 51 D N 0.963 121.412 120.400 0.081 0.000 3.146 51 D HA -0.270 4.372 4.640 0.004 0.000 0.362 51 D C 1.342 177.705 176.300 0.105 0.000 1.082 51 D CA 2.421 56.474 54.000 0.089 0.000 1.135 51 D CB -0.495 40.372 40.800 0.112 0.000 1.068 51 D HN 0.325 nan 8.370 nan 0.000 0.500 52 F N 0.028 119.992 119.950 0.024 0.000 2.484 52 F HA 0.247 4.777 4.527 0.004 0.000 0.268 52 F C -1.756 174.056 175.800 0.018 0.000 0.965 52 F CA -0.720 57.291 58.000 0.018 0.000 1.119 52 F CB -0.339 38.670 39.000 0.015 0.000 1.153 52 F HN -0.124 nan 8.300 nan 0.000 0.689 53 P HA 0.019 nan 4.420 nan 0.000 0.265 53 P C -0.826 176.553 177.300 0.132 0.000 1.187 53 P CA 0.354 63.620 63.100 0.277 0.000 0.766 53 P CB 0.506 32.313 31.700 0.179 0.000 0.820 54 R N 2.005 122.559 120.500 0.091 0.000 2.553 54 R HA 0.348 4.690 4.340 0.004 0.000 0.263 54 R C -0.216 176.101 176.300 0.029 0.000 1.066 54 R CA -1.084 55.035 56.100 0.032 0.000 1.135 54 R CB 0.253 30.556 30.300 0.005 0.000 1.148 54 R HN 0.266 nan 8.270 nan 0.000 0.558 55 L N 1.735 122.957 121.223 -0.001 0.000 2.720 55 L HA -0.105 4.237 4.340 0.004 0.000 0.289 55 L C 0.147 177.018 176.870 0.003 0.000 1.232 55 L CA 1.295 56.128 54.840 -0.013 0.000 0.915 55 L CB -0.141 41.895 42.059 -0.038 0.000 1.184 55 L HN 0.597 nan 8.230 nan 0.000 0.491 56 T N 5.397 119.957 114.554 0.011 0.000 2.851 56 T HA 0.354 4.707 4.350 0.004 0.000 0.298 56 T C -2.064 172.636 174.700 -0.000 0.000 0.977 56 T CA -1.117 60.991 62.100 0.014 0.000 1.126 56 T CB 0.769 69.650 68.868 0.023 0.000 0.916 56 T HN 0.432 nan 8.240 nan 0.000 0.529 57 P HA 0.168 nan 4.420 nan 0.000 0.277 57 P C 0.822 178.112 177.300 -0.017 0.000 1.271 57 P CA -0.559 62.534 63.100 -0.011 0.000 0.795 57 P CB 0.813 32.505 31.700 -0.013 0.000 1.101 58 E N 0.024 120.212 120.200 -0.020 0.000 2.444 58 E HA -0.217 4.136 4.350 0.004 0.000 0.204 58 E C -0.330 176.246 176.600 -0.040 0.000 1.049 58 E CA 1.043 57.428 56.400 -0.024 0.000 0.872 58 E CB -0.455 29.233 29.700 -0.021 0.000 0.791 58 E HN 0.336 nan 8.360 nan 0.000 0.548 59 D N -0.265 120.110 120.400 -0.042 0.000 2.663 59 D HA -0.037 4.605 4.640 0.004 0.000 0.243 59 D C 1.270 177.538 176.300 -0.052 0.000 1.218 59 D CA 0.444 54.409 54.000 -0.058 0.000 0.846 59 D CB 0.306 41.076 40.800 -0.049 0.000 1.014 59 D HN 0.194 nan 8.370 nan 0.000 0.476 60 T N -2.657 111.868 114.554 -0.049 0.000 2.915 60 T HA -0.238 4.115 4.350 0.004 0.000 0.269 60 T C 1.810 176.469 174.700 -0.068 0.000 1.071 60 T CA 0.593 62.663 62.100 -0.049 0.000 1.132 60 T CB -0.008 68.828 68.868 -0.053 0.000 0.878 60 T HN 0.085 nan 8.240 nan 0.000 0.479 61 Q N 1.459 121.198 119.800 -0.102 0.000 2.124 61 Q HA -0.145 4.197 4.340 0.004 0.000 0.202 61 Q C 2.177 178.034 176.000 -0.238 0.000 0.977 61 Q CA 1.374 57.066 55.803 -0.185 0.000 0.850 61 Q CB -0.186 28.412 28.738 -0.234 0.000 0.901 61 Q HN 0.499 nan 8.270 nan 0.000 0.429 62 K N 0.182 120.482 120.400 -0.166 0.000 2.057 62 K HA -0.089 4.234 4.320 0.004 0.000 0.206 62 K C 2.369 178.951 176.600 -0.030 0.000 1.050 62 K CA 0.835 57.056 56.287 -0.110 0.000 0.935 62 K CB -0.172 32.282 32.500 -0.078 0.000 0.715 62 K HN 0.244 nan 8.250 nan 0.000 0.439 63 L N 0.503 121.707 121.223 -0.031 0.000 2.005 63 L HA -0.146 4.196 4.340 0.004 0.000 0.207 63 L C 2.628 179.492 176.870 -0.010 0.000 1.072 63 L CA 1.234 56.060 54.840 -0.024 0.000 0.744 63 L CB -0.618 41.422 42.059 -0.032 0.000 0.895 63 L HN 0.116 nan 8.230 nan 0.000 0.433 64 A N -0.653 122.178 122.820 0.017 0.000 1.892 64 A HA -0.294 4.028 4.320 0.004 0.000 0.218 64 A C 2.171 179.829 177.584 0.123 0.000 1.188 64 A CA 1.786 53.861 52.037 0.063 0.000 0.631 64 A CB -1.217 17.839 19.000 0.093 0.000 0.822 64 A HN 0.449 nan 8.150 nan 0.000 0.447 65 Y N 1.159 121.413 120.300 -0.077 0.000 2.256 65 Y HA -0.221 4.332 4.550 0.004 0.000 0.288 65 Y C 2.756 178.596 175.900 -0.100 0.000 1.155 65 Y CA 1.067 59.118 58.100 -0.083 0.000 1.203 65 Y CB -0.092 38.332 38.460 -0.059 0.000 0.980 65 Y HN 0.506 nan 8.280 nan 0.000 0.530 66 S N -1.048 114.680 115.700 0.048 0.000 2.723 66 S HA 0.102 4.574 4.470 0.004 0.000 0.231 66 S C 0.222 174.751 174.600 -0.118 0.000 0.967 66 S CA -0.023 58.159 58.200 -0.030 0.000 0.958 66 S CB -0.726 62.456 63.200 -0.030 0.000 0.778 66 S HN 0.053 nan 8.310 nan 0.000 0.537 70 E N 0.931 120.998 120.200 -0.221 0.000 2.158 70 E HA 0.066 4.419 4.350 0.004 0.000 0.191 70 E C 1.156 177.636 176.600 -0.200 0.000 0.982 70 E CA 0.820 57.102 56.400 -0.196 0.000 0.823 70 E CB -0.009 29.610 29.700 -0.135 0.000 0.766 70 E HN 0.468 nan 8.360 nan 0.000 0.468 71 K N -0.521 119.726 120.400 -0.255 0.000 2.432 71 K HA -0.033 4.289 4.320 0.004 0.000 0.196 71 K C 1.727 178.188 176.600 -0.232 0.000 1.038 71 K CA 0.455 56.601 56.287 -0.235 0.000 0.986 71 K CB -0.013 32.339 32.500 -0.247 0.000 0.782 71 K HN 0.337 nan 8.250 nan 0.000 0.485 72 H N 0.436 119.375 119.070 -0.218 0.000 2.355 72 H HA 0.081 4.640 4.556 0.004 0.000 0.303 72 H C 2.115 177.294 175.328 -0.248 0.000 1.061 72 H CA 0.729 56.612 56.048 -0.274 0.000 1.368 72 H CB 0.295 29.722 29.762 -0.558 0.000 1.412 72 H HN 0.046 nan 8.280 nan 0.000 0.523 73 R N 0.772 121.151 120.500 -0.202 0.000 2.096 73 R HA -0.142 4.200 4.340 0.004 0.000 0.235 73 R C 2.208 178.453 176.300 -0.092 0.000 1.127 73 R CA 0.916 56.858 56.100 -0.264 0.000 0.968 73 R CB -0.168 29.820 30.300 -0.519 0.000 0.861 73 R HN 0.388 nan 8.270 nan 0.000 0.440 74 Q N 1.432 121.186 119.800 -0.078 0.000 2.061 74 Q HA -0.151 4.191 4.340 0.004 0.000 0.204 74 Q C 1.944 177.952 176.000 0.014 0.000 0.984 74 Q CA 1.544 57.333 55.803 -0.024 0.000 0.846 74 Q CB 0.043 28.756 28.738 -0.042 0.000 0.902 74 Q HN 0.156 nan 8.270 nan 0.000 0.421 75 K N 0.503 120.910 120.400 0.012 0.000 2.026 75 K HA -0.143 4.179 4.320 0.004 0.000 0.208 75 K C 2.166 178.811 176.600 0.075 0.000 1.048 75 K CA 0.692 57.009 56.287 0.050 0.000 0.929 75 K CB -0.540 32.006 32.500 0.076 0.000 0.713 75 K HN 0.200 nan 8.250 nan 0.000 0.439 76 L N 1.711 122.971 121.223 0.063 0.000 2.447 76 L HA -0.170 4.172 4.340 0.004 0.000 0.225 76 L C 1.679 178.643 176.870 0.156 0.000 1.148 76 L CA 1.621 56.501 54.840 0.066 0.000 0.808 76 L CB -0.064 41.993 42.059 -0.003 0.000 0.928 76 L HN 0.095 nan 8.230 nan 0.000 0.448 77 E N -0.783 119.508 120.200 0.153 0.000 2.110 77 E HA -0.104 4.248 4.350 0.004 0.000 0.193 77 E C 1.925 178.608 176.600 0.139 0.000 0.950 77 E CA 0.793 57.305 56.400 0.187 0.000 0.840 77 E CB -0.318 29.467 29.700 0.142 0.000 0.809 77 E HN 0.547 nan 8.360 nan 0.000 0.465 78 E N 0.564 120.821 120.200 0.096 0.000 2.049 78 E HA -0.146 4.206 4.350 0.004 0.000 0.198 78 E C 0.105 176.758 176.600 0.087 0.000 1.007 78 E CA 0.994 57.438 56.400 0.075 0.000 0.809 78 E CB 0.218 29.951 29.700 0.054 0.000 0.749 78 E HN -0.007 nan 8.360 nan 0.000 0.450 79 N N -2.229 116.532 118.700 0.102 0.000 2.402 79 N HA 0.213 4.955 4.740 0.004 0.000 0.294 79 N C 0.133 175.741 175.510 0.164 0.000 1.203 79 N CA 0.200 53.319 53.050 0.115 0.000 0.838 79 N CB 1.579 40.122 38.487 0.093 0.000 1.306 79 N HN 0.096 nan 8.380 nan 0.000 0.510 80 G N -0.588 108.324 108.800 0.187 0.000 2.776 80 G HA2 -0.047 3.916 3.960 0.004 0.000 0.209 80 G HA3 -0.047 3.916 3.960 0.004 0.000 0.209 80 G C 0.073 175.094 174.900 0.201 0.000 1.145 80 G CA 0.634 45.902 45.100 0.280 0.000 0.791 80 G HN 0.537 nan 8.290 nan 0.000 0.530 81 Q N -0.653 119.234 119.800 0.145 0.000 2.522 81 Q HA 0.521 4.864 4.340 0.004 0.000 0.285 81 Q C -1.693 174.382 176.000 0.125 0.000 0.982 81 Q CA -0.810 55.076 55.803 0.138 0.000 0.805 81 Q CB 1.651 30.479 28.738 0.151 0.000 1.457 81 Q HN 0.168 nan 8.270 nan 0.000 0.394 82 V N -1.078 118.926 119.914 0.151 0.000 2.962 82 V HA 0.620 4.742 4.120 0.004 0.000 0.313 82 V C -0.839 175.360 176.094 0.175 0.000 1.099 82 V CA -0.805 61.608 62.300 0.187 0.000 0.971 82 V CB 2.185 34.155 31.823 0.245 0.000 1.028 82 V HN 0.832 nan 8.190 nan 0.000 0.430 83 D N 2.631 123.120 120.400 0.149 0.000 2.471 83 D HA 0.655 5.297 4.640 0.004 0.000 0.245 83 D C -1.226 175.130 176.300 0.094 0.000 1.116 83 D CA 0.136 54.163 54.000 0.045 0.000 0.853 83 D CB 2.179 42.994 40.800 0.025 0.000 1.123 83 D HN 0.580 nan 8.370 nan 0.000 0.540 84 F N -0.779 119.101 119.950 -0.117 0.000 2.662 84 F HA 0.654 5.183 4.527 0.003 0.000 0.312 84 F C -0.952 174.843 175.800 -0.008 0.000 1.113 84 F CA -0.938 56.970 58.000 -0.154 0.000 0.951 84 F CB 1.134 39.746 39.000 -0.646 0.000 1.344 84 F HN -0.070 nan 8.300 nan 0.000 0.462 85 S N 1.259 117.106 115.700 0.245 0.000 2.532 85 S HA 0.832 5.304 4.470 0.004 0.000 0.301 85 S C -1.282 173.566 174.600 0.413 0.000 1.083 85 S CA -0.649 57.667 58.200 0.193 0.000 1.025 85 S CB 1.633 64.883 63.200 0.083 0.000 1.056 85 S HN 0.814 nan 8.310 nan 0.000 0.494 86 F N -1.145 118.911 119.950 0.177 0.000 2.631 86 F HA 0.881 5.411 4.527 0.004 0.000 0.308 86 F C -0.315 175.588 175.800 0.173 0.000 1.097 86 F CA -0.936 57.181 58.000 0.195 0.000 0.952 86 F CB 0.998 40.144 39.000 0.243 0.000 1.307 86 F HN 0.673 nan 8.300 nan 0.000 0.450 87 G N 1.712 110.578 108.800 0.110 0.000 2.470 87 G HA2 0.587 4.549 3.960 0.004 0.000 0.320 87 G HA3 0.587 4.549 3.960 0.004 0.000 0.320 87 G C -2.068 172.906 174.900 0.123 0.000 1.245 87 G CA -1.035 44.069 45.100 0.006 0.000 0.935 87 G HN 0.698 nan 8.290 nan 0.000 0.476 88 V N 3.538 123.509 119.914 0.095 0.000 2.357 88 V HA 0.262 4.385 4.120 0.004 0.000 0.284 88 V C 1.587 177.736 176.094 0.092 0.000 1.018 88 V CA -0.646 61.741 62.300 0.145 0.000 0.841 88 V CB 1.195 33.131 31.823 0.188 0.000 0.991 88 V HN 0.973 nan 8.190 nan 0.000 0.437 89 R N 3.874 124.419 120.500 0.075 0.000 2.113 89 R HA -0.190 4.153 4.340 0.004 0.000 0.244 89 R C 2.094 178.420 176.300 0.044 0.000 1.142 89 R CA 2.358 58.488 56.100 0.049 0.000 0.953 89 R CB -0.548 29.779 30.300 0.045 0.000 0.860 89 R HN 0.910 nan 8.270 nan 0.000 0.438 90 G N 0.089 108.922 108.800 0.054 0.000 2.631 90 G HA2 -0.345 3.618 3.960 0.004 0.000 0.219 90 G HA3 -0.345 3.618 3.960 0.004 0.000 0.219 90 G C 1.203 176.132 174.900 0.048 0.000 1.214 90 G CA 1.373 46.503 45.100 0.049 0.000 0.785 90 G HN 0.363 nan 8.290 nan 0.000 0.596 91 V N -0.653 119.304 119.914 0.073 0.000 3.263 91 V HA 0.716 4.839 4.120 0.004 0.000 0.208 91 V C 1.492 177.592 176.094 0.009 0.000 1.184 91 V CA 1.753 64.090 62.300 0.062 0.000 1.341 91 V CB 0.582 32.479 31.823 0.124 0.000 1.238 91 V HN 0.676 nan 8.190 nan 0.000 0.504 92 G N -0.203 108.588 108.800 -0.015 0.000 3.187 92 G HA2 0.546 4.508 3.960 0.004 0.000 0.175 92 G HA3 0.546 4.508 3.960 0.004 0.000 0.175 92 G C -1.074 173.689 174.900 -0.228 0.000 1.112 92 G CA -0.910 44.090 45.100 -0.166 0.000 0.821 92 G HN 0.498 nan 8.290 nan 0.000 0.636 93 R N -1.070 119.159 120.500 -0.452 0.000 2.832 93 R HA 0.695 5.037 4.340 0.004 0.000 0.271 93 R C -1.742 174.075 176.300 -0.805 0.000 0.996 93 R CA -0.460 55.374 56.100 -0.443 0.000 0.977 93 R CB 2.003 32.133 30.300 -0.284 0.000 1.168 93 R HN 0.307 nan 8.270 nan 0.000 0.482 94 F N 0.244 119.878 119.950 -0.526 0.000 2.569 94 F HA 0.415 4.944 4.527 0.004 0.000 0.312 94 F C 0.143 175.747 175.800 -0.327 0.000 1.109 94 F CA -0.968 56.746 58.000 -0.477 0.000 0.919 94 F CB 1.655 40.256 39.000 -0.665 0.000 1.211 94 F HN 0.031 nan 8.300 nan 0.000 0.446 95 R N 2.158 122.627 120.500 -0.051 0.000 2.297 95 R HA 0.817 5.160 4.340 0.004 0.000 0.308 95 R C -1.136 175.099 176.300 -0.108 0.000 1.029 95 R CA -0.519 55.528 56.100 -0.088 0.000 0.929 95 R CB 1.282 31.521 30.300 -0.101 0.000 1.046 95 R HN 0.788 nan 8.270 nan 0.000 0.461 96 A N 4.392 127.021 122.820 -0.318 0.000 2.359 96 A HA 0.365 4.687 4.320 0.004 0.000 0.303 96 A C -0.856 176.390 177.584 -0.564 0.000 1.066 96 A CA -0.755 50.999 52.037 -0.472 0.000 0.730 96 A CB 1.066 19.640 19.000 -0.710 0.000 1.211 96 A HN 0.645 nan 8.150 nan 0.000 0.439 97 N N 2.461 121.014 118.700 -0.246 0.000 2.476 97 N HA 0.498 5.240 4.740 0.004 0.000 0.257 97 N C -1.293 174.294 175.510 0.128 0.000 0.970 97 N CA -0.017 52.983 53.050 -0.083 0.000 0.938 97 N CB 1.526 39.984 38.487 -0.048 0.000 1.144 97 N HN 0.313 nan 8.380 nan 0.000 0.500 98 V N 4.571 124.588 119.914 0.173 0.000 2.581 98 V HA 0.705 4.827 4.120 0.004 0.000 0.303 98 V C -0.483 175.781 176.094 0.285 0.000 1.041 98 V CA -0.573 61.851 62.300 0.206 0.000 0.907 98 V CB 0.877 32.791 31.823 0.151 0.000 0.994 98 V HN 0.572 nan 8.190 nan 0.000 0.442 99 F N 1.595 121.492 119.950 -0.088 0.000 2.719 99 F HA 0.640 5.170 4.527 0.004 0.000 0.309 99 F C -1.590 174.133 175.800 -0.128 0.000 1.138 99 F CA -1.871 56.069 58.000 -0.101 0.000 0.943 99 F CB 0.991 39.991 39.000 -0.000 0.000 1.304 99 F HN 0.356 nan 8.300 nan 0.000 0.445 100 Y N 2.453 122.830 120.300 0.130 0.000 2.336 100 Y HA 0.275 4.827 4.550 0.003 0.000 0.335 100 Y C 1.294 177.249 175.900 0.092 0.000 1.046 100 Y CA -0.072 58.045 58.100 0.029 0.000 1.198 100 Y CB 1.367 39.866 38.460 0.065 0.000 1.182 100 Y HN 0.809 nan 8.280 nan 0.000 0.502 101 Q N 3.331 123.222 119.800 0.152 0.000 2.093 101 Q HA 0.148 4.491 4.340 0.004 0.000 0.234 101 Q C 0.207 176.289 176.000 0.135 0.000 0.988 101 Q CA 0.291 56.188 55.803 0.156 0.000 0.855 101 Q CB 0.244 29.012 28.738 0.050 0.000 1.026 101 Q HN 0.675 nan 8.270 nan 0.000 0.506 102 R N -0.289 120.261 120.500 0.085 0.000 3.301 102 R HA 0.250 4.592 4.340 0.004 0.000 0.286 102 R C 0.045 176.364 176.300 0.031 0.000 1.386 102 R CA 0.607 56.740 56.100 0.056 0.000 1.607 102 R CB 0.001 30.327 30.300 0.043 0.000 1.305 102 R HN 0.816 nan 8.270 nan 0.000 0.637 103 G N 0.111 108.923 108.800 0.020 0.000 2.220 103 G HA2 -0.341 3.621 3.960 0.004 0.000 0.269 103 G HA3 -0.341 3.621 3.960 0.004 0.000 0.269 103 G C 0.145 175.041 174.900 -0.007 0.000 0.977 103 G CA 0.834 45.905 45.100 -0.047 0.000 0.634 103 G HN 0.529 nan 8.290 nan 0.000 0.539 104 S N -1.139 114.606 115.700 0.075 0.000 2.638 104 S HA 0.692 5.165 4.470 0.004 0.000 0.298 104 S C 0.311 175.001 174.600 0.150 0.000 1.111 104 S CA -0.102 58.152 58.200 0.091 0.000 1.027 104 S CB 1.832 65.049 63.200 0.029 0.000 1.064 104 S HN 0.839 nan 8.310 nan 0.000 0.525 105 V N 2.930 122.891 119.914 0.078 0.000 2.530 105 V HA 0.655 4.778 4.120 0.004 0.000 0.282 105 V C 0.609 176.569 176.094 -0.223 0.000 1.048 105 V CA -0.035 62.215 62.300 -0.083 0.000 0.997 105 V CB 0.360 32.126 31.823 -0.095 0.000 0.987 105 V HN 0.986 nan 8.190 nan 0.000 0.477 106 A N 4.222 126.743 122.820 -0.497 0.000 2.413 106 A HA 1.016 5.339 4.320 0.004 0.000 0.307 106 A C -0.414 176.752 177.584 -0.698 0.000 1.087 106 A CA -0.291 51.350 52.037 -0.661 0.000 0.750 106 A CB 1.979 20.409 19.000 -0.950 0.000 1.296 106 A HN 1.431 nan 8.150 nan 0.000 0.423 107 A N -0.109 122.549 122.820 -0.270 0.000 2.520 107 A HA 0.840 5.162 4.320 0.004 0.000 0.298 107 A C -0.561 177.072 177.584 0.083 0.000 1.051 107 A CA 0.095 52.117 52.037 -0.025 0.000 0.690 107 A CB 1.449 20.419 19.000 -0.051 0.000 1.281 107 A HN 2.422 nan 8.150 nan 0.000 0.402 108 A N 2.527 125.391 122.820 0.073 0.000 2.409 108 A HA 0.638 4.961 4.320 0.004 0.000 0.300 108 A C -0.759 176.710 177.584 -0.192 0.000 1.273 108 A CA -0.290 51.630 52.037 -0.195 0.000 0.774 108 A CB 0.032 18.981 19.000 -0.084 0.000 1.144 108 A HN 0.792 nan 8.150 nan 0.000 0.472 109 L N 2.082 123.184 121.223 -0.202 0.000 2.307 109 L HA 0.619 4.961 4.340 0.004 0.000 0.282 109 L C 0.648 177.495 176.870 -0.038 0.000 1.051 109 L CA -0.604 54.193 54.840 -0.072 0.000 0.804 109 L CB 1.194 43.247 42.059 -0.010 0.000 1.197 109 L HN 0.677 nan 8.230 nan 0.000 0.431 110 R N 0.884 121.403 120.500 0.031 0.000 2.778 110 R HA 0.432 4.774 4.340 0.004 0.000 0.277 110 R C -0.814 175.530 176.300 0.074 0.000 0.977 110 R CA -0.515 55.599 56.100 0.023 0.000 0.950 110 R CB 2.343 32.615 30.300 -0.047 0.000 1.165 110 R HN 0.627 nan 8.270 nan 0.000 0.474 111 S N 2.386 118.067 115.700 -0.032 0.000 2.513 111 S HA 0.372 4.844 4.470 0.004 0.000 0.276 111 S C -0.268 174.118 174.600 -0.358 0.000 1.254 111 S CA -0.538 57.486 58.200 -0.293 0.000 1.053 111 S CB 0.360 63.441 63.200 -0.198 0.000 0.958 111 S HN 0.367 nan 8.310 nan 0.000 0.491 112 L N 6.199 127.108 121.223 -0.524 0.000 2.309 112 L HA 0.454 4.796 4.340 0.004 0.000 0.282 112 L C -2.078 174.539 176.870 -0.422 0.000 1.036 112 L CA -2.352 52.237 54.840 -0.419 0.000 0.806 112 L CB 1.501 43.337 42.059 -0.371 0.000 1.220 112 L HN 0.489 nan 8.230 nan 0.000 0.429 113 P HA 0.057 nan 4.420 nan 0.000 0.267 113 P C -0.277 176.868 177.300 -0.259 0.000 1.205 113 P CA -0.090 62.774 63.100 -0.393 0.000 0.765 113 P CB 1.043 32.291 31.700 -0.754 0.000 0.828 114 A N 2.670 125.395 122.820 -0.159 0.000 2.308 114 A HA 0.129 4.452 4.320 0.004 0.000 0.217 114 A C 0.540 178.094 177.584 -0.050 0.000 1.216 114 A CA 0.421 52.386 52.037 -0.119 0.000 0.864 114 A CB -0.224 18.699 19.000 -0.129 0.000 0.902 114 A HN 0.593 nan 8.150 nan 0.000 0.499 115 E N -0.058 120.151 120.200 0.015 0.000 2.415 115 E HA 0.350 4.702 4.350 0.004 0.000 0.302 115 E C -1.572 175.046 176.600 0.031 0.000 0.907 115 E CA -0.518 55.887 56.400 0.009 0.000 0.798 115 E CB 1.223 30.916 29.700 -0.012 0.000 1.315 115 E HN 0.296 nan 8.360 nan 0.000 0.396 116 I N 5.465 125.984 120.570 -0.085 0.000 2.598 116 I HA 0.118 4.291 4.170 0.004 0.000 0.284 116 I C -1.935 174.088 176.117 -0.155 0.000 1.140 116 I CA -1.336 59.807 61.300 -0.262 0.000 1.420 116 I CB 0.235 38.028 38.000 -0.346 0.000 1.387 116 I HN 0.319 nan 8.210 nan 0.000 0.553 117 P HA 0.081 nan 4.420 nan 0.000 0.272 117 P C -0.394 176.866 177.300 -0.067 0.000 1.223 117 P CA -0.404 62.639 63.100 -0.095 0.000 0.784 117 P CB 0.458 32.097 31.700 -0.102 0.000 0.923 118 E N 0.731 120.914 120.200 -0.028 0.000 2.415 118 E HA -0.058 4.295 4.350 0.004 0.000 0.262 118 E C 0.561 177.173 176.600 0.019 0.000 1.038 118 E CA 0.141 56.553 56.400 0.019 0.000 0.921 118 E CB 0.188 29.900 29.700 0.020 0.000 0.950 118 E HN 0.442 nan 8.360 nan 0.000 0.438 119 F N 3.813 123.720 119.950 -0.072 0.000 2.171 119 F HA -0.226 4.303 4.527 0.004 0.000 0.300 119 F C 2.158 177.901 175.800 -0.094 0.000 1.090 119 F CA 1.861 59.796 58.000 -0.108 0.000 1.293 119 F CB 0.129 39.029 39.000 -0.166 0.000 1.013 119 F HN 0.409 nan 8.300 nan 0.000 0.486 120 K N 0.411 120.821 120.400 0.016 0.000 2.147 120 K HA -0.152 4.171 4.320 0.004 0.000 0.205 120 K C 1.740 178.266 176.600 -0.124 0.000 1.049 120 K CA 1.590 57.846 56.287 -0.052 0.000 0.936 120 K CB -0.645 31.871 32.500 0.027 0.000 0.722 120 K HN 0.155 nan 8.250 nan 0.000 0.446 121 K N 0.358 120.694 120.400 -0.107 0.000 2.113 121 K HA -0.137 4.186 4.320 0.004 0.000 0.208 121 K C 1.790 178.302 176.600 -0.147 0.000 1.047 121 K CA 1.288 57.514 56.287 -0.101 0.000 0.928 121 K CB -0.338 32.116 32.500 -0.076 0.000 0.716 121 K HN 0.023 nan 8.250 nan 0.000 0.446 122 L N -0.715 120.356 121.223 -0.253 0.000 1.924 122 L HA -0.194 4.149 4.340 0.004 0.000 0.222 122 L C 1.933 178.675 176.870 -0.213 0.000 1.081 122 L CA 2.642 57.312 54.840 -0.283 0.000 0.780 122 L CB -0.851 40.905 42.059 -0.504 0.000 0.891 122 L HN 0.529 nan 8.230 nan 0.000 0.434 123 G N -4.200 104.435 108.800 -0.274 0.000 3.246 123 G HA2 -0.062 3.900 3.960 0.004 0.000 0.218 123 G HA3 -0.062 3.900 3.960 0.004 0.000 0.218 123 G C -0.072 174.744 174.900 -0.140 0.000 0.978 123 G CA -0.414 44.614 45.100 -0.121 0.000 0.825 123 G HN 0.059 nan 8.290 nan 0.000 0.546 124 L N 2.694 123.673 121.223 -0.408 0.000 2.467 124 L HA 0.396 4.739 4.340 0.004 0.000 0.270 124 L C -1.137 175.612 176.870 -0.202 0.000 1.205 124 L CA -1.289 53.249 54.840 -0.503 0.000 0.828 124 L CB -0.340 41.416 42.059 -0.504 0.000 1.101 124 L HN 0.118 nan 8.230 nan 0.000 0.479 125 P HA 0.150 nan 4.420 nan 0.000 0.277 125 P C -0.272 177.132 177.300 0.174 0.000 1.271 125 P CA -0.412 62.728 63.100 0.066 0.000 0.795 125 P CB 0.840 32.580 31.700 0.066 0.000 1.101 126 D N -0.239 120.231 120.400 0.117 0.000 2.348 126 D HA -0.065 4.577 4.640 0.004 0.000 0.216 126 D C 1.433 177.708 176.300 -0.042 0.000 0.970 126 D CA 0.945 54.963 54.000 0.030 0.000 0.889 126 D CB -0.287 40.516 40.800 0.004 0.000 0.912 126 D HN 0.420 nan 8.370 nan 0.000 0.524 127 K N 0.488 120.887 120.400 -0.000 0.000 2.152 127 K HA -0.074 4.249 4.320 0.004 0.000 0.206 127 K C 2.048 178.624 176.600 -0.041 0.000 1.048 127 K CA 0.484 56.763 56.287 -0.014 0.000 0.933 127 K CB 0.035 32.541 32.500 0.009 0.000 0.721 127 K HN 0.007 nan 8.250 nan 0.000 0.447 128 V N 1.556 121.451 119.914 -0.032 0.000 2.295 128 V HA -0.230 3.892 4.120 0.004 0.000 0.246 128 V C 2.083 178.061 176.094 -0.194 0.000 1.049 128 V CA 1.567 63.840 62.300 -0.045 0.000 1.024 128 V CB -0.433 31.456 31.823 0.111 0.000 0.648 128 V HN 0.297 nan 8.190 nan 0.000 0.447 129 L N -0.104 120.852 121.223 -0.445 0.000 2.349 129 L HA -0.219 4.123 4.340 0.004 0.000 0.220 129 L C 2.491 179.162 176.870 -0.332 0.000 1.130 129 L CA 1.436 55.859 54.840 -0.694 0.000 0.791 129 L CB -0.480 40.933 42.059 -1.077 0.000 0.918 129 L HN 0.450 nan 8.230 nan 0.000 0.444 130 E N 0.282 120.397 120.200 -0.142 0.000 2.204 130 E HA -0.186 4.166 4.350 0.004 0.000 0.194 130 E C 2.278 178.886 176.600 0.013 0.000 0.989 130 E CA 0.559 56.969 56.400 0.017 0.000 0.824 130 E CB 0.072 29.782 29.700 0.017 0.000 0.756 130 E HN 0.484 nan 8.360 nan 0.000 0.477 131 L N -0.120 121.074 121.223 -0.049 0.000 2.012 131 L HA -0.255 4.087 4.340 0.004 0.000 0.210 131 L C 2.507 179.370 176.870 -0.012 0.000 1.073 131 L CA 0.880 55.695 54.840 -0.042 0.000 0.748 131 L CB -0.469 41.547 42.059 -0.071 0.000 0.891 131 L HN 0.318 nan 8.230 nan 0.000 0.431 132 C N -0.981 118.302 119.300 -0.028 0.000 2.413 132 C HA -0.164 4.298 4.460 0.004 0.000 0.292 132 C C 2.279 177.249 174.990 -0.034 0.000 1.435 132 C CA 0.742 59.777 59.018 0.029 0.000 1.791 132 C CB -1.680 26.076 27.740 0.026 0.000 1.784 132 C HN 0.500 nan 8.230 nan 0.000 0.548 133 H N -1.214 117.919 119.070 0.106 0.000 2.622 133 H HA 0.127 4.685 4.556 0.004 0.000 0.269 133 H C 0.817 176.193 175.328 0.081 0.000 0.977 133 H CA -0.297 55.802 56.048 0.085 0.000 1.179 133 H CB 0.263 30.058 29.762 0.055 0.000 1.458 133 H HN 0.174 nan 8.280 nan 0.000 0.531 134 R N 2.757 123.351 120.500 0.156 0.000 2.590 134 R HA 0.030 4.373 4.340 0.004 0.000 0.274 134 R C 0.526 176.893 176.300 0.112 0.000 1.061 134 R CA -0.030 56.127 56.100 0.095 0.000 1.081 134 R CB 0.413 30.731 30.300 0.030 0.000 0.984 134 R HN 0.375 nan 8.270 nan 0.000 0.448 138 L N 0.827 122.023 121.223 -0.045 0.000 2.305 138 L HA 0.654 4.996 4.340 0.004 0.000 0.284 138 L C -0.667 176.115 176.870 -0.147 0.000 1.013 138 L CA -0.911 53.886 54.840 -0.072 0.000 0.819 138 L CB 1.171 43.221 42.059 -0.016 0.000 1.227 138 L HN 0.390 nan 8.230 nan 0.000 0.417 139 I N 5.969 126.371 120.570 -0.280 0.000 2.330 139 I HA 0.308 4.481 4.170 0.004 0.000 0.289 139 I C -0.596 175.429 176.117 -0.152 0.000 1.001 139 I CA -0.368 60.734 61.300 -0.329 0.000 1.193 139 I CB 1.492 39.037 38.000 -0.760 0.000 1.345 139 I HN 0.414 nan 8.210 nan 0.000 0.461 140 L N 7.366 128.556 121.223 -0.054 0.000 2.287 140 L HA 0.521 4.863 4.340 0.004 0.000 0.287 140 L C -0.634 176.263 176.870 0.045 0.000 1.022 140 L CA -0.768 54.085 54.840 0.020 0.000 0.814 140 L CB 1.849 43.917 42.059 0.016 0.000 1.217 140 L HN 0.272 nan 8.230 nan 0.000 0.420 141 V N 2.480 122.450 119.914 0.094 0.000 2.384 141 V HA 0.543 4.666 4.120 0.004 0.000 0.287 141 V C 0.390 176.526 176.094 0.070 0.000 1.020 141 V CA -0.352 62.001 62.300 0.088 0.000 0.850 141 V CB 1.714 33.609 31.823 0.119 0.000 0.987 141 V HN 0.910 nan 8.190 nan 0.000 0.436 142 T N 1.288 115.874 114.554 0.054 0.000 2.762 142 T HA 0.993 5.345 4.350 0.004 0.000 0.272 142 T C 0.038 174.774 174.700 0.059 0.000 0.982 142 T CA -0.336 61.787 62.100 0.038 0.000 1.013 142 T CB 1.997 70.888 68.868 0.038 0.000 1.309 142 T HN 1.818 nan 8.240 nan 0.000 0.572 143 G N 0.414 109.259 108.800 0.074 0.000 2.357 143 G HA2 0.315 4.277 3.960 0.004 0.000 0.643 143 G HA3 0.315 4.277 3.960 0.004 0.000 0.643 143 G C -3.461 171.538 174.900 0.165 0.000 1.358 143 G CA -0.615 44.547 45.100 0.102 0.000 0.986 143 G HN 0.760 nan 8.290 nan 0.000 0.620 144 P HA 0.332 nan 4.420 nan 0.000 0.274 144 P C 0.453 177.850 177.300 0.162 0.000 1.237 144 P CA 0.118 63.313 63.100 0.159 0.000 0.793 144 P CB 0.336 32.077 31.700 0.069 0.000 0.977 145 T N 0.908 115.551 114.554 0.148 0.000 2.800 145 T HA 0.262 4.615 4.350 0.004 0.000 0.283 145 T C 1.275 176.015 174.700 0.068 0.000 0.999 145 T CA 1.507 63.677 62.100 0.117 0.000 1.176 145 T CB -1.021 67.879 68.868 0.053 0.000 0.973 145 T HN 0.874 nan 8.240 nan 0.000 0.519 146 G N 2.279 111.121 108.800 0.070 0.000 2.141 146 G HA2 -0.213 3.750 3.960 0.004 0.000 0.195 146 G HA3 -0.213 3.750 3.960 0.004 0.000 0.195 146 G C 0.547 175.476 174.900 0.048 0.000 1.012 146 G CA 0.124 45.252 45.100 0.046 0.000 0.696 146 G HN 1.179 nan 8.290 nan 0.000 0.508 147 S N -1.170 114.568 115.700 0.063 0.000 2.629 147 S HA 0.511 4.983 4.470 0.004 0.000 0.236 147 S C 1.704 176.339 174.600 0.058 0.000 1.010 147 S CA 0.942 59.178 58.200 0.060 0.000 0.981 147 S CB 0.913 64.154 63.200 0.069 0.000 0.919 147 S HN 2.254 nan 8.310 nan 0.000 0.514 148 G N 2.023 110.860 108.800 0.062 0.000 2.131 148 G HA2 -0.269 3.693 3.960 0.004 0.000 0.223 148 G HA3 -0.269 3.693 3.960 0.004 0.000 0.223 148 G C 0.720 175.659 174.900 0.065 0.000 0.990 148 G CA 0.317 45.451 45.100 0.057 0.000 0.671 148 G HN 0.490 nan 8.290 nan 0.000 0.521 149 K N 0.385 120.836 120.400 0.085 0.000 2.020 149 K HA -0.075 4.247 4.320 0.004 0.000 0.212 149 K C 2.595 179.267 176.600 0.120 0.000 1.050 149 K CA 1.750 58.096 56.287 0.099 0.000 0.929 149 K CB -0.339 32.225 32.500 0.107 0.000 0.714 149 K HN 0.289 nan 8.250 nan 0.000 0.443 150 S N 0.338 116.136 115.700 0.163 0.000 2.399 150 S HA -0.102 4.370 4.470 0.004 0.000 0.231 150 S C 1.982 176.693 174.600 0.184 0.000 1.022 150 S CA 1.486 59.822 58.200 0.227 0.000 0.983 150 S CB -0.229 63.134 63.200 0.272 0.000 0.803 150 S HN 0.352 nan 8.310 nan 0.000 0.480 151 T N 1.631 116.274 114.554 0.149 0.000 2.701 151 T HA -0.087 4.266 4.350 0.004 0.000 0.263 151 T C 2.090 176.709 174.700 -0.135 0.000 1.040 151 T CA 1.730 63.813 62.100 -0.029 0.000 1.147 151 T CB -0.791 68.097 68.868 0.033 0.000 0.865 151 T HN 0.391 nan 8.240 nan 0.000 0.426 152 T N 2.751 117.269 114.554 -0.059 0.000 2.665 152 T HA -0.089 4.263 4.350 0.004 0.000 0.268 152 T C 1.950 176.621 174.700 -0.048 0.000 1.035 152 T CA 0.971 63.041 62.100 -0.050 0.000 1.151 152 T CB -0.363 68.497 68.868 -0.013 0.000 0.862 152 T HN 0.185 nan 8.240 nan 0.000 0.438 153 I N 1.555 122.074 120.570 -0.085 0.000 2.142 153 I HA -0.145 4.027 4.170 0.004 0.000 0.240 153 I C 3.011 178.942 176.117 -0.310 0.000 1.078 153 I CA 1.408 62.556 61.300 -0.254 0.000 1.343 153 I CB -1.644 36.090 38.000 -0.443 0.000 1.046 153 I HN 0.205 nan 8.210 nan 0.000 0.405 154 A N 0.374 123.051 122.820 -0.238 0.000 1.917 154 A HA -0.150 4.173 4.320 0.004 0.000 0.219 154 A C 1.942 179.435 177.584 -0.151 0.000 1.182 154 A CA 1.286 53.198 52.037 -0.209 0.000 0.633 154 A CB -0.776 17.835 19.000 -0.649 0.000 0.819 154 A HN 0.434 nan 8.150 nan 0.000 0.448 158 D N 0.954 121.399 120.400 0.076 0.000 2.178 158 D HA -0.212 4.431 4.640 0.004 0.000 0.202 158 D C 2.115 178.438 176.300 0.039 0.000 0.974 158 D CA 1.410 55.495 54.000 0.142 0.000 0.841 158 D CB 0.112 41.032 40.800 0.200 0.000 0.953 158 D HN 0.404 nan 8.370 nan 0.000 0.478 159 Y N 0.754 121.001 120.300 -0.088 0.000 2.200 159 Y HA -0.085 4.467 4.550 0.004 0.000 0.290 159 Y C 1.815 177.616 175.900 -0.165 0.000 1.137 159 Y CA 1.475 59.499 58.100 -0.127 0.000 1.163 159 Y CB -0.263 38.087 38.460 -0.184 0.000 0.988 159 Y HN 0.018 nan 8.280 nan 0.000 0.518 160 I N 0.575 121.012 120.570 -0.221 0.000 2.179 160 I HA -0.349 3.823 4.170 0.004 0.000 0.242 160 I C 2.331 178.251 176.117 -0.328 0.000 1.088 160 I CA 1.791 62.890 61.300 -0.335 0.000 1.357 160 I CB -0.646 37.248 38.000 -0.175 0.000 1.051 160 I HN 0.276 nan 8.210 nan 0.000 0.409 161 N N 1.019 119.590 118.700 -0.215 0.000 2.205 161 N HA -0.233 4.510 4.740 0.004 0.000 0.186 161 N C 1.812 177.239 175.510 -0.139 0.000 1.015 161 N CA 1.616 54.577 53.050 -0.148 0.000 0.862 161 N CB -0.073 38.361 38.487 -0.088 0.000 0.986 161 N HN 0.432 nan 8.380 nan 0.000 0.429 162 Q N -1.681 118.012 119.800 -0.177 0.000 2.311 162 Q HA 0.021 4.363 4.340 0.004 0.000 0.203 162 Q C 1.208 177.085 176.000 -0.205 0.000 0.954 162 Q CA 1.508 57.216 55.803 -0.157 0.000 0.885 162 Q CB 0.285 28.940 28.738 -0.139 0.000 0.963 162 Q HN 0.615 nan 8.270 nan 0.000 0.471 163 T N -3.262 111.104 114.554 -0.313 0.000 2.964 163 T HA 0.197 4.550 4.350 0.004 0.000 0.250 163 T C 0.513 175.049 174.700 -0.275 0.000 0.982 163 T CA -0.399 61.517 62.100 -0.305 0.000 0.959 163 T CB 0.516 69.116 68.868 -0.446 0.000 1.141 163 T HN -0.187 nan 8.240 nan 0.000 0.494 164 K N 2.003 122.183 120.400 -0.367 0.000 2.203 164 K HA 0.624 4.946 4.320 0.004 0.000 0.251 164 K C -0.628 175.803 176.600 -0.282 0.000 0.944 164 K CA -0.594 55.413 56.287 -0.467 0.000 0.829 164 K CB 1.882 33.711 32.500 -1.117 0.000 1.125 164 K HN 0.008 nan 8.250 nan 0.000 0.430 165 S N 2.437 118.069 115.700 -0.114 0.000 3.812 165 S HA 0.210 4.682 4.470 0.004 0.000 0.195 165 S C -0.424 174.330 174.600 0.257 0.000 1.460 165 S CA -0.439 57.793 58.200 0.052 0.000 1.052 165 S CB -0.524 62.709 63.200 0.055 0.000 1.385 165 S HN 0.285 nan 8.310 nan 0.000 0.490 166 Y N 1.080 121.397 120.300 0.029 0.000 2.565 166 Y HA 0.396 4.949 4.550 0.004 0.000 0.325 166 Y C 0.815 176.783 175.900 0.113 0.000 1.221 166 Y CA -1.917 56.215 58.100 0.054 0.000 1.316 166 Y CB 0.411 38.883 38.460 0.021 0.000 1.404 166 Y HN 0.359 nan 8.280 nan 0.000 0.527 167 H N 1.895 121.056 119.070 0.152 0.000 2.792 167 H HA 0.452 5.010 4.556 0.004 0.000 0.298 167 H C -1.322 174.040 175.328 0.056 0.000 1.042 167 H CA -0.345 55.753 56.048 0.083 0.000 1.300 167 H CB 0.144 29.936 29.762 0.049 0.000 1.431 167 H HN 0.495 nan 8.280 nan 0.000 0.496 168 I N 6.400 126.896 120.570 -0.123 0.000 2.396 168 I HA 0.229 4.401 4.170 0.004 0.000 0.292 168 I C -0.026 175.893 176.117 -0.330 0.000 0.999 168 I CA -0.578 60.590 61.300 -0.221 0.000 1.310 168 I CB 1.690 39.569 38.000 -0.202 0.000 1.404 168 I HN 0.517 nan 8.210 nan 0.000 0.496 169 I N 5.446 125.847 120.570 -0.282 0.000 2.466 169 I HA 0.365 4.538 4.170 0.004 0.000 0.289 169 I C -0.338 175.756 176.117 -0.040 0.000 1.026 169 I CA -0.071 61.124 61.300 -0.175 0.000 1.078 169 I CB 1.818 39.696 38.000 -0.204 0.000 1.249 169 I HN 0.691 nan 8.210 nan 0.000 0.429 170 T N 5.196 119.762 114.554 0.019 0.000 2.863 170 T HA 0.678 5.031 4.350 0.004 0.000 0.285 170 T C -0.600 174.116 174.700 0.026 0.000 1.009 170 T CA -0.622 61.553 62.100 0.126 0.000 0.989 170 T CB 1.568 70.625 68.868 0.314 0.000 1.004 170 T HN 0.362 nan 8.240 nan 0.000 0.455 171 I N 2.375 122.907 120.570 -0.065 0.000 2.411 171 I HA 0.458 4.631 4.170 0.004 0.000 0.284 171 I C 0.050 176.011 176.117 -0.260 0.000 1.012 171 I CA -0.535 60.665 61.300 -0.168 0.000 1.119 171 I CB 1.389 39.292 38.000 -0.160 0.000 1.261 171 I HN 0.698 nan 8.210 nan 0.000 0.448 172 E N 3.827 123.882 120.200 -0.241 0.000 2.378 172 E HA 0.504 4.857 4.350 0.004 0.000 0.265 172 E C -1.293 175.204 176.600 -0.171 0.000 0.932 172 E CA -0.860 55.454 56.400 -0.144 0.000 0.795 172 E CB 2.642 32.355 29.700 0.022 0.000 1.296 172 E HN 0.405 nan 8.360 nan 0.000 0.438 173 D N 1.597 121.999 120.400 0.004 0.000 2.668 173 D HA 0.242 4.884 4.640 0.004 0.000 0.247 173 D C -2.561 173.786 176.300 0.079 0.000 1.268 173 D CA -1.183 52.842 54.000 0.040 0.000 0.842 173 D CB 0.640 41.534 40.800 0.156 0.000 1.399 173 D HN 0.115 nan 8.370 nan 0.000 0.530 174 P HA 0.501 nan 4.420 nan 0.000 0.310 174 P C 0.000 177.316 177.300 0.026 0.000 1.309 174 P CA -0.756 62.353 63.100 0.016 0.000 0.769 174 P CB 0.979 32.680 31.700 0.002 0.000 1.327 175 I N 0.842 121.424 120.570 0.020 0.000 2.471 175 I HA 0.016 4.188 4.170 0.004 0.000 0.294 175 I C 1.617 177.734 176.117 -0.000 0.000 1.123 175 I CA 0.197 61.524 61.300 0.045 0.000 1.336 175 I CB 0.018 38.046 38.000 0.047 0.000 1.430 175 I HN 0.401 nan 8.210 nan 0.000 0.533 176 E N 5.923 126.133 120.200 0.017 0.000 2.004 176 E HA -0.046 4.306 4.350 0.004 0.000 0.194 176 E C -0.318 176.147 176.600 -0.225 0.000 0.981 176 E CA 1.439 57.769 56.400 -0.118 0.000 0.842 176 E CB 0.048 29.707 29.700 -0.068 0.000 0.796 176 E HN 0.423 nan 8.360 nan 0.000 0.477 177 Y N -0.551 119.671 120.300 -0.130 0.000 2.307 177 Y HA 0.410 4.962 4.550 0.004 0.000 0.324 177 Y C -0.127 175.563 175.900 -0.351 0.000 1.238 177 Y CA -0.855 57.080 58.100 -0.275 0.000 1.280 177 Y CB 1.159 39.385 38.460 -0.390 0.000 1.248 177 Y HN -0.130 nan 8.280 nan 0.000 0.508 178 V N 3.100 122.878 119.914 -0.227 0.000 2.628 178 V HA 0.389 4.511 4.120 0.004 0.000 0.306 178 V C -0.828 175.054 176.094 -0.354 0.000 1.045 178 V CA -1.162 61.017 62.300 -0.200 0.000 0.905 178 V CB 1.458 33.230 31.823 -0.085 0.000 0.997 178 V HN 0.466 nan 8.190 nan 0.000 0.436 179 F N 2.347 122.272 119.950 -0.042 0.000 2.443 179 F HA 0.569 5.098 4.527 0.004 0.000 0.335 179 F C 0.489 176.210 175.800 -0.132 0.000 1.104 179 F CA -0.769 57.182 58.000 -0.082 0.000 1.013 179 F CB 1.398 40.339 39.000 -0.098 0.000 1.136 179 F HN 0.266 nan 8.300 nan 0.000 0.470 180 K N 2.261 122.697 120.400 0.060 0.000 2.118 180 K HA 0.264 4.587 4.320 0.004 0.000 0.267 180 K C -0.453 176.134 176.600 -0.023 0.000 0.991 180 K CA -0.810 55.472 56.287 -0.008 0.000 0.916 180 K CB 0.554 33.072 32.500 0.029 0.000 1.041 180 K HN 0.535 nan 8.250 nan 0.000 0.455 181 H N 2.578 121.692 119.070 0.072 0.000 2.964 181 H HA 0.006 4.564 4.556 0.004 0.000 0.328 181 H C 0.067 175.415 175.328 0.033 0.000 1.030 181 H CA 0.719 56.798 56.048 0.050 0.000 1.445 181 H CB 1.000 30.786 29.762 0.040 0.000 1.449 181 H HN 0.515 nan 8.280 nan 0.000 0.581 182 K N 1.820 122.298 120.400 0.129 0.000 4.144 182 K HA 0.140 4.462 4.320 0.004 0.000 0.297 182 K C 1.605 178.229 176.600 0.040 0.000 1.142 182 K CA -0.490 55.834 56.287 0.063 0.000 1.670 182 K CB 0.397 32.910 32.500 0.022 0.000 3.147 182 K HN 0.226 nan 8.250 nan 0.000 0.874 183 K N 0.790 121.190 120.400 -0.000 0.000 2.305 183 K HA 0.103 4.425 4.320 0.004 0.000 0.199 183 K C 0.004 176.608 176.600 0.007 0.000 1.047 183 K CA 0.610 56.887 56.287 -0.017 0.000 0.976 183 K CB 0.328 32.788 32.500 -0.067 0.000 0.765 183 K HN 0.380 nan 8.250 nan 0.000 0.474 184 S N -0.683 115.033 115.700 0.027 0.000 2.801 184 S HA 0.438 4.911 4.470 0.004 0.000 0.312 184 S C -0.474 174.218 174.600 0.153 0.000 1.112 184 S CA -1.043 57.208 58.200 0.084 0.000 0.943 184 S CB 1.384 64.632 63.200 0.080 0.000 1.269 184 S HN 0.166 nan 8.310 nan 0.000 0.558 185 I N 1.467 122.163 120.570 0.211 0.000 2.410 185 I HA 0.560 4.732 4.170 0.004 0.000 0.286 185 I C -1.785 174.527 176.117 0.325 0.000 1.009 185 I CA -0.922 60.581 61.300 0.339 0.000 1.111 185 I CB 1.128 39.242 38.000 0.191 0.000 1.262 185 I HN 0.455 nan 8.210 nan 0.000 0.443 186 V N 6.915 126.963 119.914 0.225 0.000 2.435 186 V HA 0.433 4.556 4.120 0.004 0.000 0.290 186 V C -0.309 175.828 176.094 0.071 0.000 1.030 186 V CA -0.558 61.756 62.300 0.023 0.000 0.881 186 V CB 1.719 33.444 31.823 -0.163 0.000 0.983 186 V HN 0.734 nan 8.190 nan 0.000 0.445 187 N N 3.484 122.232 118.700 0.079 0.000 2.354 187 N HA 0.533 5.275 4.740 0.004 0.000 0.287 187 N C -1.222 174.320 175.510 0.053 0.000 1.016 187 N CA -0.689 52.424 53.050 0.105 0.000 0.871 187 N CB 1.886 40.487 38.487 0.190 0.000 1.299 187 N HN 0.670 nan 8.380 nan 0.000 0.482 188 Q N 2.114 121.957 119.800 0.071 0.000 2.331 188 Q HA 0.461 4.803 4.340 0.004 0.000 0.267 188 Q C -0.834 175.194 176.000 0.048 0.000 1.006 188 Q CA -0.619 55.232 55.803 0.079 0.000 0.818 188 Q CB 2.554 31.377 28.738 0.142 0.000 1.276 188 Q HN 0.309 nan 8.270 nan 0.000 0.450 189 R N 1.535 122.043 120.500 0.013 0.000 2.437 189 R HA 0.289 4.631 4.340 0.004 0.000 0.310 189 R C -0.782 175.478 176.300 -0.066 0.000 0.955 189 R CA -0.599 55.488 56.100 -0.022 0.000 0.851 189 R CB 1.990 32.266 30.300 -0.040 0.000 1.161 189 R HN 0.546 nan 8.270 nan 0.000 0.446 190 E N 2.896 123.064 120.200 -0.053 0.000 2.115 190 E HA 0.139 4.492 4.350 0.004 0.000 0.282 190 E C -0.512 176.017 176.600 -0.119 0.000 0.987 190 E CA -0.588 55.765 56.400 -0.079 0.000 0.797 190 E CB 1.262 30.952 29.700 -0.016 0.000 1.086 190 E HN 0.244 nan 8.360 nan 0.000 0.397 191 V N 4.700 124.474 119.914 -0.233 0.000 2.557 191 V HA 0.155 4.278 4.120 0.004 0.000 0.301 191 V C 1.403 177.437 176.094 -0.099 0.000 1.026 191 V CA 1.847 64.000 62.300 -0.245 0.000 1.137 191 V CB 0.579 32.105 31.823 -0.494 0.000 0.917 191 V HN 1.103 nan 8.190 nan 0.000 0.484 192 G N 4.326 113.096 108.800 -0.050 0.000 2.232 192 G HA2 -0.221 3.741 3.960 0.004 0.000 0.226 192 G HA3 -0.221 3.741 3.960 0.004 0.000 0.226 192 G C 0.637 175.553 174.900 0.026 0.000 0.996 192 G CA 0.520 45.623 45.100 0.005 0.000 0.626 192 G HN 0.689 nan 8.290 nan 0.000 0.509 193 E N -0.392 119.815 120.200 0.012 0.000 2.406 193 E HA 0.220 4.573 4.350 0.004 0.000 0.204 193 E C 1.525 178.126 176.600 0.002 0.000 0.820 193 E CA 0.824 57.240 56.400 0.026 0.000 1.136 193 E CB 0.401 30.137 29.700 0.061 0.000 1.129 193 E HN 0.263 nan 8.360 nan 0.000 0.530 194 D N -0.471 119.922 120.400 -0.012 0.000 2.392 194 D HA 0.139 4.781 4.640 0.004 0.000 0.206 194 D C -0.158 176.126 176.300 -0.025 0.000 1.046 194 D CA 0.628 54.619 54.000 -0.015 0.000 0.865 194 D CB 1.236 42.028 40.800 -0.012 0.000 0.969 194 D HN 0.088 nan 8.370 nan 0.000 0.509 195 T N -0.711 113.819 114.554 -0.041 0.000 2.821 195 T HA 0.262 4.615 4.350 0.004 0.000 0.306 195 T C 0.406 175.080 174.700 -0.044 0.000 1.313 195 T CA -0.659 61.414 62.100 -0.045 0.000 1.012 195 T CB 2.626 71.453 68.868 -0.069 0.000 1.298 195 T HN -0.393 nan 8.240 nan 0.000 0.502 196 K N 0.723 121.106 120.400 -0.028 0.000 2.186 196 K HA 0.372 4.694 4.320 0.004 0.000 0.202 196 K C 0.783 177.377 176.600 -0.009 0.000 1.052 196 K CA 0.424 56.703 56.287 -0.012 0.000 0.965 196 K CB 0.294 32.794 32.500 -0.000 0.000 0.746 196 K HN 0.577 nan 8.250 nan 0.000 0.457 197 S N -1.920 113.769 115.700 -0.019 0.000 2.547 197 S HA 0.289 4.762 4.470 0.004 0.000 0.270 197 S C 0.125 174.728 174.600 0.005 0.000 1.150 197 S CA -0.769 57.444 58.200 0.022 0.000 0.850 197 S CB -0.049 63.188 63.200 0.062 0.000 1.118 197 S HN 0.014 nan 8.310 nan 0.000 0.461 198 F N 2.346 122.283 119.950 -0.022 0.000 2.115 198 F HA -0.150 4.379 4.527 0.004 0.000 0.300 198 F C 2.617 178.399 175.800 -0.030 0.000 1.092 198 F CA 2.380 60.358 58.000 -0.036 0.000 1.245 198 F CB -0.466 38.507 39.000 -0.045 0.000 0.995 198 F HN 0.760 nan 8.300 nan 0.000 0.481 199 A N 0.615 123.541 122.820 0.177 0.000 1.841 199 A HA -0.218 4.105 4.320 0.004 0.000 0.214 199 A C 1.690 179.307 177.584 0.055 0.000 1.195 199 A CA 1.868 53.962 52.037 0.095 0.000 0.611 199 A CB -1.114 17.927 19.000 0.068 0.000 0.835 199 A HN 0.485 nan 8.150 nan 0.000 0.443 200 D N -0.299 120.125 120.400 0.040 0.000 2.363 200 D HA 0.243 4.885 4.640 0.004 0.000 0.220 200 D C 1.421 177.725 176.300 0.007 0.000 0.994 200 D CA 0.932 54.944 54.000 0.020 0.000 0.890 200 D CB -0.025 40.785 40.800 0.016 0.000 0.906 200 D HN 0.370 nan 8.370 nan 0.000 0.530 201 A N 0.416 123.236 122.820 0.000 0.000 1.903 201 A HA 0.119 4.442 4.320 0.004 0.000 0.213 201 A C 2.101 179.679 177.584 -0.010 0.000 1.185 201 A CA 0.352 52.377 52.037 -0.021 0.000 0.628 201 A CB -0.767 18.192 19.000 -0.069 0.000 0.830 201 A HN 0.302 nan 8.150 nan 0.000 0.446 202 L N -0.910 120.321 121.223 0.013 0.000 2.141 202 L HA -0.120 4.223 4.340 0.004 0.000 0.209 202 L C 2.733 179.603 176.870 -0.002 0.000 1.094 202 L CA 1.435 56.282 54.840 0.010 0.000 0.763 202 L CB -0.213 41.872 42.059 0.043 0.000 0.908 202 L HN 0.467 nan 8.230 nan 0.000 0.437 203 R N -0.315 120.192 120.500 0.011 0.000 2.075 203 R HA -0.150 4.193 4.340 0.004 0.000 0.232 203 R C 2.239 178.542 176.300 0.005 0.000 1.126 203 R CA 1.445 57.552 56.100 0.011 0.000 0.963 203 R CB -0.271 30.040 30.300 0.018 0.000 0.858 203 R HN 0.394 nan 8.270 nan 0.000 0.435 204 A N 0.486 123.308 122.820 0.003 0.000 1.972 204 A HA -0.064 4.259 4.320 0.004 0.000 0.219 204 A C 2.317 179.900 177.584 -0.001 0.000 1.169 204 A CA 1.509 53.548 52.037 0.004 0.000 0.635 204 A CB -0.763 18.240 19.000 0.004 0.000 0.810 204 A HN 0.523 nan 8.150 nan 0.000 0.446 205 A N 0.018 122.827 122.820 -0.020 0.000 1.940 205 A HA -0.107 4.215 4.320 0.004 0.000 0.219 205 A C 2.083 179.622 177.584 -0.075 0.000 1.176 205 A CA 1.519 53.527 52.037 -0.049 0.000 0.631 205 A CB -0.623 18.331 19.000 -0.076 0.000 0.814 205 A HN 0.493 nan 8.150 nan 0.000 0.446 206 L N -1.141 120.043 121.223 -0.064 0.000 2.191 206 L HA -0.167 4.175 4.340 0.004 0.000 0.212 206 L C 2.331 179.218 176.870 0.028 0.000 1.103 206 L CA 1.254 56.072 54.840 -0.036 0.000 0.769 206 L CB -0.393 41.673 42.059 0.012 0.000 0.908 206 L HN 0.427 nan 8.230 nan 0.000 0.438 207 R N -0.467 120.047 120.500 0.025 0.000 2.362 207 R HA 0.057 4.399 4.340 0.004 0.000 0.227 207 R C 0.780 177.109 176.300 0.048 0.000 0.905 207 R CA 0.057 56.180 56.100 0.038 0.000 1.067 207 R CB 0.218 30.535 30.300 0.028 0.000 1.078 207 R HN 0.291 nan 8.270 nan 0.000 0.516 208 E N 1.194 121.428 120.200 0.056 0.000 2.419 208 E HA -0.026 4.326 4.350 0.004 0.000 0.190 208 E C -0.739 175.960 176.600 0.166 0.000 1.040 208 E CA -0.141 56.317 56.400 0.098 0.000 0.900 208 E CB 0.165 29.931 29.700 0.111 0.000 1.054 208 E HN 0.079 nan 8.360 nan 0.000 0.462 209 D N 0.673 121.154 120.400 0.135 0.000 2.689 209 D HA -0.129 4.513 4.640 0.004 0.000 0.237 209 D C -2.580 173.889 176.300 0.281 0.000 1.148 209 D CA 0.253 54.353 54.000 0.168 0.000 0.656 209 D CB -0.084 40.782 40.800 0.109 0.000 1.050 209 D HN 0.171 nan 8.370 nan 0.000 0.426 210 P HA 0.292 nan 4.420 nan 0.000 0.287 210 P C 0.145 177.465 177.300 0.032 0.000 1.270 210 P CA -0.404 62.682 63.100 -0.022 0.000 0.844 210 P CB 1.278 32.846 31.700 -0.220 0.000 1.068 211 D N -0.015 120.341 120.400 -0.073 0.000 2.201 211 D HA 0.059 4.701 4.640 0.004 0.000 0.209 211 D C 0.197 176.444 176.300 -0.087 0.000 0.961 211 D CA 1.227 55.116 54.000 -0.185 0.000 0.861 211 D CB 0.545 40.990 40.800 -0.592 0.000 0.997 211 D HN 0.100 nan 8.370 nan 0.000 0.486 212 V N 1.747 121.637 119.914 -0.041 0.000 2.540 212 V HA 0.399 4.521 4.120 0.004 0.000 0.302 212 V C -0.201 175.910 176.094 0.029 0.000 1.035 212 V CA -0.639 61.708 62.300 0.077 0.000 0.873 212 V CB 2.449 34.364 31.823 0.154 0.000 0.992 212 V HN -0.081 nan 8.190 nan 0.000 0.428 213 I N 4.739 125.375 120.570 0.110 0.000 2.509 213 I HA 0.492 4.665 4.170 0.004 0.000 0.293 213 I C -1.276 175.008 176.117 0.277 0.000 1.020 213 I CA -0.496 60.857 61.300 0.089 0.000 1.088 213 I CB 2.016 40.008 38.000 -0.014 0.000 1.267 213 I HN 0.567 nan 8.210 nan 0.000 0.430 214 F N 7.555 127.543 119.950 0.063 0.000 2.500 214 F HA 0.516 5.046 4.527 0.005 0.000 0.349 214 F C -0.535 175.346 175.800 0.135 0.000 1.127 214 F CA -1.195 56.877 58.000 0.120 0.000 0.998 214 F CB 1.093 40.114 39.000 0.036 0.000 1.237 214 F HN 0.121 nan 8.300 nan 0.000 0.439 215 V N 5.191 124.994 119.914 -0.185 0.000 2.389 215 V HA 0.402 4.525 4.120 0.004 0.000 0.264 215 V C 1.322 177.097 176.094 -0.533 0.000 1.049 215 V CA 0.166 62.340 62.300 -0.210 0.000 0.932 215 V CB 0.256 32.069 31.823 -0.016 0.000 1.011 215 V HN 0.918 nan 8.190 nan 0.000 0.475 216 G N 4.356 112.924 108.800 -0.388 0.000 2.529 216 G HA2 -0.142 3.820 3.960 0.004 0.000 0.219 216 G HA3 -0.142 3.820 3.960 0.004 0.000 0.219 216 G C 0.505 175.342 174.900 -0.105 0.000 1.177 216 G CA 1.141 46.088 45.100 -0.254 0.000 0.773 216 G HN 0.756 nan 8.290 nan 0.000 0.573 220 D N 0.631 120.945 120.400 -0.142 0.000 2.302 220 D HA 0.082 4.725 4.640 0.004 0.000 0.248 220 D C 1.252 177.471 176.300 -0.135 0.000 1.094 220 D CA -0.266 53.667 54.000 -0.110 0.000 0.897 220 D CB 1.161 41.916 40.800 -0.075 0.000 1.200 220 D HN 0.022 nan 8.370 nan 0.000 0.429 221 L N 3.346 124.473 121.223 -0.159 0.000 2.042 221 L HA -0.090 4.252 4.340 0.004 0.000 0.210 221 L C 1.949 178.692 176.870 -0.211 0.000 1.076 221 L CA 1.977 56.663 54.840 -0.257 0.000 0.749 221 L CB -0.846 41.017 42.059 -0.327 0.000 0.893 221 L HN 0.779 nan 8.230 nan 0.000 0.432 222 E N -1.123 119.002 120.200 -0.124 0.000 2.130 222 E HA -0.261 4.091 4.350 0.004 0.000 0.196 222 E C 1.792 178.374 176.600 -0.029 0.000 0.998 222 E CA 1.966 58.331 56.400 -0.058 0.000 0.806 222 E CB -0.097 29.586 29.700 -0.029 0.000 0.738 222 E HN 0.664 nan 8.360 nan 0.000 0.459 223 T N 0.506 115.033 114.554 -0.044 0.000 2.643 223 T HA -0.126 4.226 4.350 0.004 0.000 0.264 223 T C 1.990 176.681 174.700 -0.014 0.000 1.045 223 T CA 1.553 63.638 62.100 -0.025 0.000 1.155 223 T CB -0.334 68.487 68.868 -0.079 0.000 0.863 223 T HN 0.060 nan 8.240 nan 0.000 0.420 224 V N 1.572 121.460 119.914 -0.043 0.000 2.453 224 V HA -0.198 3.925 4.120 0.004 0.000 0.252 224 V C 2.447 178.610 176.094 0.114 0.000 1.068 224 V CA 1.775 64.083 62.300 0.013 0.000 1.070 224 V CB -0.679 31.131 31.823 -0.023 0.000 0.664 224 V HN 0.536 nan 8.190 nan 0.000 0.461 225 E N -0.010 120.250 120.200 0.100 0.000 2.107 225 E HA -0.165 4.187 4.350 0.004 0.000 0.191 225 E C 2.242 178.923 176.600 0.135 0.000 0.982 225 E CA 1.603 58.132 56.400 0.214 0.000 0.809 225 E CB 0.002 29.791 29.700 0.149 0.000 0.756 225 E HN 0.662 nan 8.360 nan 0.000 0.459 226 T N 0.291 114.894 114.554 0.081 0.000 2.896 226 T HA 0.004 4.357 4.350 0.004 0.000 0.263 226 T C 1.874 176.613 174.700 0.065 0.000 1.050 226 T CA 0.861 63.000 62.100 0.064 0.000 1.140 226 T CB -0.137 68.759 68.868 0.047 0.000 0.877 226 T HN 0.241 nan 8.240 nan 0.000 0.457 227 A N 1.424 124.283 122.820 0.064 0.000 1.908 227 A HA -0.006 4.317 4.320 0.004 0.000 0.218 227 A C 2.262 179.892 177.584 0.077 0.000 1.181 227 A CA 1.264 53.339 52.037 0.063 0.000 0.627 227 A CB -0.856 18.175 19.000 0.052 0.000 0.818 227 A HN 0.463 nan 8.150 nan 0.000 0.445 228 L N -1.526 119.753 121.223 0.093 0.000 2.109 228 L HA -0.107 4.235 4.340 0.004 0.000 0.207 228 L C 2.859 179.773 176.870 0.072 0.000 1.086 228 L CA 0.698 55.590 54.840 0.085 0.000 0.760 228 L CB -0.432 41.686 42.059 0.098 0.000 0.910 228 L HN 0.243 nan 8.230 nan 0.000 0.437 229 R N 0.374 120.920 120.500 0.076 0.000 2.080 229 R HA -0.165 4.177 4.340 0.004 0.000 0.236 229 R C 2.311 178.668 176.300 0.095 0.000 1.137 229 R CA 1.757 57.897 56.100 0.068 0.000 0.943 229 R CB -0.948 29.391 30.300 0.066 0.000 0.846 229 R HN 0.373 nan 8.270 nan 0.000 0.431 230 A N 0.867 123.756 122.820 0.115 0.000 1.873 230 A HA -0.180 4.143 4.320 0.004 0.000 0.218 230 A C 2.408 180.144 177.584 0.253 0.000 1.193 230 A CA 2.388 54.550 52.037 0.208 0.000 0.629 230 A CB -0.856 18.186 19.000 0.070 0.000 0.826 230 A HN 0.415 nan 8.150 nan 0.000 0.447 231 A N 0.709 123.615 122.820 0.142 0.000 1.892 231 A HA -0.219 4.103 4.320 0.004 0.000 0.218 231 A C 1.873 179.505 177.584 0.080 0.000 1.188 231 A CA 1.871 53.972 52.037 0.107 0.000 0.631 231 A CB -0.737 18.306 19.000 0.073 0.000 0.822 231 A HN 0.820 nan 8.150 nan 0.000 0.447 232 E N -1.453 118.784 120.200 0.061 0.000 2.463 232 E HA 0.038 4.390 4.350 0.004 0.000 0.191 232 E C 0.568 177.161 176.600 -0.012 0.000 1.083 232 E CA 0.889 57.301 56.400 0.020 0.000 0.872 232 E CB -0.280 29.413 29.700 -0.012 0.000 0.966 232 E HN 0.251 nan 8.360 nan 0.000 0.491 233 T N -0.502 114.053 114.554 0.001 0.000 3.380 233 T HA 0.384 4.736 4.350 0.004 0.000 0.289 233 T C 0.753 175.299 174.700 -0.257 0.000 1.012 233 T CA 0.370 62.434 62.100 -0.061 0.000 0.944 233 T CB 0.175 69.053 68.868 0.018 0.000 1.172 233 T HN 0.485 nan 8.240 nan 0.000 0.502 234 G N 1.293 109.960 108.800 -0.223 0.000 2.194 234 G HA2 -0.172 3.790 3.960 0.004 0.000 0.236 234 G HA3 -0.172 3.790 3.960 0.004 0.000 0.236 234 G C -0.219 174.480 174.900 -0.334 0.000 0.987 234 G CA -0.095 44.826 45.100 -0.299 0.000 0.635 234 G HN 0.665 nan 8.290 nan 0.000 0.520 235 H N -0.582 118.484 119.070 -0.007 0.000 2.479 235 H HA 0.677 5.236 4.556 0.004 0.000 0.335 235 H C 0.134 175.463 175.328 0.002 0.000 1.142 235 H CA -0.746 55.295 56.048 -0.013 0.000 1.234 235 H CB 1.867 31.629 29.762 0.001 0.000 1.503 235 H HN 0.153 nan 8.280 nan 0.000 0.510 236 L N 3.446 124.751 121.223 0.137 0.000 2.265 236 L HA 0.339 4.681 4.340 0.004 0.000 0.288 236 L C -1.021 175.928 176.870 0.132 0.000 1.058 236 L CA -0.696 54.196 54.840 0.087 0.000 0.809 236 L CB 0.477 42.600 42.059 0.107 0.000 1.179 236 L HN 0.407 nan 8.230 nan 0.000 0.429 237 V N 4.976 124.924 119.914 0.056 0.000 2.495 237 V HA 0.388 4.510 4.120 0.004 0.000 0.298 237 V C -0.436 175.693 176.094 0.057 0.000 1.031 237 V CA -0.558 61.821 62.300 0.132 0.000 0.871 237 V CB 1.711 33.599 31.823 0.108 0.000 0.988 237 V HN 0.426 nan 8.190 nan 0.000 0.432 238 F N 2.449 122.515 119.950 0.194 0.000 2.415 238 F HA 0.762 5.291 4.527 0.004 0.000 0.348 238 F C 0.882 176.896 175.800 0.357 0.000 1.119 238 F CA -0.140 58.015 58.000 0.258 0.000 1.069 238 F CB 1.940 41.077 39.000 0.228 0.000 1.124 238 F HN 0.620 nan 8.300 nan 0.000 0.472 239 G N 0.710 109.720 108.800 0.350 0.000 2.563 239 G HA2 0.606 4.568 3.960 0.004 0.000 0.302 239 G HA3 0.606 4.568 3.960 0.004 0.000 0.302 239 G C -1.376 173.638 174.900 0.190 0.000 1.301 239 G CA -0.907 44.325 45.100 0.220 0.000 0.965 239 G HN 0.570 nan 8.290 nan 0.000 0.480 240 T N -0.480 114.132 114.554 0.097 0.000 2.840 240 T HA 0.696 5.048 4.350 0.004 0.000 0.287 240 T C -0.426 174.208 174.700 -0.111 0.000 0.991 240 T CA -0.574 61.546 62.100 0.033 0.000 0.964 240 T CB 1.420 70.331 68.868 0.072 0.000 0.954 240 T HN 0.252 nan 8.240 nan 0.000 0.438 241 L N 1.791 122.946 121.223 -0.113 0.000 2.491 241 L HA 0.575 4.918 4.340 0.004 0.000 0.264 241 L C 1.304 178.005 176.870 -0.282 0.000 1.053 241 L CA -0.834 53.907 54.840 -0.166 0.000 0.858 241 L CB 0.751 42.786 42.059 -0.039 0.000 1.519 241 L HN 0.728 nan 8.230 nan 0.000 0.508 242 H N -1.785 117.298 119.070 0.021 0.000 2.893 242 H HA 0.175 4.733 4.556 0.003 0.000 0.270 242 H C -0.057 175.287 175.328 0.028 0.000 1.095 242 H CA 0.235 56.297 56.048 0.023 0.000 1.186 242 H CB 0.081 29.849 29.762 0.010 0.000 1.562 242 H HN 0.634 nan 8.280 nan 0.000 0.536 243 T N -1.065 113.558 114.554 0.115 0.000 2.791 243 T HA -0.012 4.340 4.350 0.004 0.000 0.323 243 T C 1.142 175.892 174.700 0.085 0.000 1.082 243 T CA 0.067 62.221 62.100 0.090 0.000 1.084 243 T CB 1.390 70.302 68.868 0.073 0.000 0.992 243 T HN 0.227 nan 8.240 nan 0.000 0.547 244 N N -0.708 118.039 118.700 0.077 0.000 2.460 244 N HA 0.154 4.896 4.740 0.004 0.000 0.193 244 N C 0.574 176.129 175.510 0.075 0.000 1.080 244 N CA 0.318 53.413 53.050 0.074 0.000 0.869 244 N CB 0.627 39.154 38.487 0.067 0.000 1.201 244 N HN 0.913 nan 8.380 nan 0.000 0.457 245 T N -3.145 111.456 114.554 0.079 0.000 2.927 245 T HA 0.679 5.031 4.350 0.004 0.000 0.286 245 T C 0.988 175.718 174.700 0.049 0.000 1.040 245 T CA -0.498 61.646 62.100 0.074 0.000 1.010 245 T CB 1.776 70.716 68.868 0.120 0.000 1.177 245 T HN -0.055 nan 8.240 nan 0.000 0.546 246 A N 0.579 123.402 122.820 0.005 0.000 1.898 246 A HA 0.137 4.460 4.320 0.004 0.000 0.214 246 A C 2.273 179.859 177.584 0.005 0.000 1.183 246 A CA 1.316 53.345 52.037 -0.012 0.000 0.622 246 A CB -1.191 17.771 19.000 -0.063 0.000 0.824 246 A HN 0.976 nan 8.150 nan 0.000 0.444 247 I N -1.828 118.749 120.570 0.011 0.000 2.286 247 I HA -0.201 3.971 4.170 0.004 0.000 0.248 247 I C 1.621 177.815 176.117 0.128 0.000 1.115 247 I CA 2.040 63.376 61.300 0.059 0.000 1.392 247 I CB -0.749 37.326 38.000 0.125 0.000 1.065 247 I HN 0.030 nan 8.210 nan 0.000 0.418 248 D N 1.710 122.193 120.400 0.137 0.000 2.126 248 D HA -0.176 4.466 4.640 0.004 0.000 0.190 248 D C 2.299 178.674 176.300 0.125 0.000 1.001 248 D CA 2.426 56.508 54.000 0.138 0.000 0.841 248 D CB -0.507 40.355 40.800 0.103 0.000 0.949 248 D HN 0.464 nan 8.370 nan 0.000 0.446 249 T N 1.325 115.931 114.554 0.087 0.000 2.595 249 T HA -0.154 4.199 4.350 0.004 0.000 0.264 249 T C 2.268 177.016 174.700 0.080 0.000 1.058 249 T CA 1.759 63.901 62.100 0.070 0.000 1.166 249 T CB -0.639 68.257 68.868 0.046 0.000 0.863 249 T HN 0.377 nan 8.240 nan 0.000 0.415 250 I N 0.000 120.607 120.570 0.062 0.000 2.163 250 I HA -0.235 3.937 4.170 0.004 0.000 0.243 250 I C 2.483 178.657 176.117 0.095 0.000 1.085 250 I CA 1.922 63.251 61.300 0.048 0.000 1.347 250 I CB -0.887 37.110 38.000 -0.005 0.000 1.044 250 I HN 0.270 nan 8.210 nan 0.000 0.408 251 H N 0.554 119.651 119.070 0.045 0.000 2.352 251 H HA -0.137 4.422 4.556 0.004 0.000 0.299 251 H C 2.524 177.886 175.328 0.055 0.000 1.097 251 H CA 1.335 57.413 56.048 0.049 0.000 1.311 251 H CB 0.085 29.875 29.762 0.048 0.000 1.377 251 H HN 0.208 nan 8.280 nan 0.000 0.504 252 R N 1.080 121.694 120.500 0.190 0.000 2.070 252 R HA -0.126 4.217 4.340 0.004 0.000 0.232 252 R C 2.422 178.788 176.300 0.110 0.000 1.138 252 R CA 1.823 57.990 56.100 0.111 0.000 0.936 252 R CB -0.520 29.828 30.300 0.081 0.000 0.839 252 R HN 0.527 nan 8.270 nan 0.000 0.429 253 I N -1.184 119.456 120.570 0.117 0.000 2.454 253 I HA -0.155 4.018 4.170 0.004 0.000 0.254 253 I C 2.070 178.340 176.117 0.256 0.000 1.156 253 I CA 0.969 62.356 61.300 0.145 0.000 1.433 253 I CB -0.444 37.636 38.000 0.132 0.000 1.082 253 I HN -0.133 nan 8.210 nan 0.000 0.432 254 V N 1.725 121.767 119.914 0.214 0.000 2.323 254 V HA -0.172 3.950 4.120 0.004 0.000 0.244 254 V C 1.673 177.914 176.094 0.246 0.000 1.041 254 V CA 1.940 64.374 62.300 0.224 0.000 1.025 254 V CB -0.674 31.234 31.823 0.141 0.000 0.656 254 V HN 0.413 nan 8.190 nan 0.000 0.451 255 D N 0.333 120.844 120.400 0.185 0.000 2.332 255 D HA 0.076 4.718 4.640 0.004 0.000 0.244 255 D C 1.370 177.723 176.300 0.088 0.000 1.136 255 D CA 0.524 54.602 54.000 0.129 0.000 0.884 255 D CB 0.093 40.941 40.800 0.080 0.000 0.906 255 D HN 0.652 nan 8.370 nan 0.000 0.520 256 I N -4.421 116.205 120.570 0.094 0.000 4.082 256 I HA 0.260 4.433 4.170 0.004 0.000 0.337 256 I C 0.025 176.076 176.117 -0.110 0.000 1.352 256 I CA -0.362 60.925 61.300 -0.023 0.000 1.097 256 I CB 0.050 38.000 38.000 -0.083 0.000 1.048 256 I HN -0.338 nan 8.210 nan 0.000 0.393 257 F N 3.125 123.085 119.950 0.016 0.000 2.385 257 F HA 0.546 5.075 4.527 0.004 0.000 0.336 257 F C -1.958 173.850 175.800 0.014 0.000 1.100 257 F CA -2.315 55.693 58.000 0.014 0.000 1.116 257 F CB 0.479 39.488 39.000 0.016 0.000 1.166 257 F HN -0.220 nan 8.300 nan 0.000 0.511 258 P HA -0.042 nan 4.420 nan 0.000 0.262 258 P C 0.207 177.583 177.300 0.127 0.000 1.182 258 P CA 0.145 63.320 63.100 0.124 0.000 0.761 258 P CB 0.232 31.994 31.700 0.102 0.000 0.795 259 L N 0.589 121.864 121.223 0.087 0.000 2.855 259 L HA 0.142 4.484 4.340 0.004 0.000 0.257 259 L C 1.195 178.093 176.870 0.047 0.000 1.206 259 L CA 0.461 55.341 54.840 0.068 0.000 1.042 259 L CB -0.957 41.136 42.059 0.056 0.000 1.321 259 L HN 0.314 nan 8.230 nan 0.000 0.417 260 N N 1.658 120.388 118.700 0.050 0.000 2.395 260 N HA -0.108 4.634 4.740 0.004 0.000 0.175 260 N C 0.613 176.134 175.510 0.019 0.000 1.029 260 N CA 1.105 54.175 53.050 0.033 0.000 0.897 260 N CB 0.433 38.942 38.487 0.037 0.000 0.991 260 N HN 0.768 nan 8.380 nan 0.000 0.441 261 Q N -0.338 119.470 119.800 0.013 0.000 2.063 261 Q HA 0.156 4.498 4.340 0.004 0.000 0.258 261 Q C 0.672 176.637 176.000 -0.059 0.000 0.855 261 Q CA -0.231 55.559 55.803 -0.023 0.000 1.057 261 Q CB -0.512 28.205 28.738 -0.035 0.000 1.267 261 Q HN 0.040 nan 8.270 nan 0.000 0.419 262 Q N 1.314 121.105 119.800 -0.016 0.000 2.226 262 Q HA -0.204 4.139 4.340 0.004 0.000 0.204 262 Q C 1.286 177.264 176.000 -0.038 0.000 0.975 262 Q CA 1.627 57.421 55.803 -0.016 0.000 0.866 262 Q CB 0.311 29.087 28.738 0.064 0.000 0.915 262 Q HN 0.600 nan 8.270 nan 0.000 0.440 263 E N 0.598 120.782 120.200 -0.026 0.000 2.150 263 E HA -0.180 4.172 4.350 0.004 0.000 0.193 263 E C 1.595 178.165 176.600 -0.050 0.000 0.985 263 E CA 0.965 57.349 56.400 -0.026 0.000 0.814 263 E CB 0.045 29.738 29.700 -0.012 0.000 0.752 263 E HN 0.518 nan 8.360 nan 0.000 0.466 264 Q N -0.107 119.648 119.800 -0.074 0.000 2.369 264 Q HA -0.045 4.298 4.340 0.004 0.000 0.206 264 Q C 2.212 178.130 176.000 -0.137 0.000 0.963 264 Q CA 0.654 56.402 55.803 -0.092 0.000 0.894 264 Q CB 0.340 29.021 28.738 -0.094 0.000 0.965 264 Q HN 0.149 nan 8.270 nan 0.000 0.475 265 V N 0.332 120.128 119.914 -0.196 0.000 2.307 265 V HA -0.259 3.864 4.120 0.004 0.000 0.245 265 V C 2.119 178.145 176.094 -0.114 0.000 1.045 265 V CA 1.744 63.895 62.300 -0.249 0.000 1.024 265 V CB -0.372 31.219 31.823 -0.386 0.000 0.651 265 V HN 0.241 nan 8.190 nan 0.000 0.449 266 R N -0.362 120.095 120.500 -0.071 0.000 2.105 266 R HA -0.121 4.222 4.340 0.004 0.000 0.239 266 R C 2.128 178.416 176.300 -0.021 0.000 1.135 266 R CA 1.626 57.705 56.100 -0.035 0.000 0.967 266 R CB -0.390 29.894 30.300 -0.026 0.000 0.861 266 R HN 0.510 nan 8.270 nan 0.000 0.442 267 I N -0.742 119.812 120.570 -0.026 0.000 2.202 267 I HA -0.254 3.918 4.170 0.004 0.000 0.242 267 I C 2.063 178.193 176.117 0.022 0.000 1.091 267 I CA 1.041 62.340 61.300 -0.002 0.000 1.368 267 I CB -0.287 37.704 38.000 -0.016 0.000 1.058 267 I HN -0.010 nan 8.210 nan 0.000 0.410 268 V N 0.672 120.577 119.914 -0.015 0.000 2.270 268 V HA -0.261 3.861 4.120 0.004 0.000 0.245 268 V C 2.437 178.559 176.094 0.046 0.000 1.043 268 V CA 1.561 63.860 62.300 -0.002 0.000 1.014 268 V CB -0.534 31.252 31.823 -0.062 0.000 0.645 268 V HN 0.319 nan 8.190 nan 0.000 0.447 269 L N 1.296 122.527 121.223 0.012 0.000 2.021 269 L HA -0.241 4.102 4.340 0.004 0.000 0.215 269 L C 2.723 179.617 176.870 0.041 0.000 1.074 269 L CA 2.710 57.565 54.840 0.025 0.000 0.760 269 L CB -0.802 41.261 42.059 0.007 0.000 0.889 269 L HN 0.557 nan 8.230 nan 0.000 0.433 270 S N -2.028 113.696 115.700 0.040 0.000 2.442 270 S HA -0.232 4.240 4.470 0.004 0.000 0.236 270 S C 1.999 176.627 174.600 0.047 0.000 1.007 270 S CA 1.283 59.500 58.200 0.029 0.000 0.965 270 S CB -1.116 62.097 63.200 0.021 0.000 0.773 270 S HN 0.485 nan 8.310 nan 0.000 0.504 271 F N 0.457 120.389 119.950 -0.030 0.000 2.270 271 F HA 0.375 4.904 4.527 0.004 0.000 0.295 271 F C 1.736 177.520 175.800 -0.026 0.000 1.087 271 F CA 0.455 58.439 58.000 -0.027 0.000 1.365 271 F CB 0.154 39.138 39.000 -0.027 0.000 1.056 271 F HN 0.211 nan 8.300 nan 0.000 0.506 272 I N -0.395 120.294 120.570 0.198 0.000 4.070 272 I HA 0.150 4.322 4.170 0.004 0.000 0.328 272 I C 0.006 176.147 176.117 0.040 0.000 1.298 272 I CA 0.168 61.552 61.300 0.140 0.000 1.173 272 I CB 0.172 38.258 38.000 0.142 0.000 1.051 272 I HN -0.192 nan 8.210 nan 0.000 0.409 273 L N 2.080 123.313 121.223 0.016 0.000 2.456 273 L HA 0.083 4.425 4.340 0.004 0.000 0.277 273 L C 0.948 177.793 176.870 -0.042 0.000 1.124 273 L CA 0.662 55.494 54.840 -0.014 0.000 0.880 273 L CB 0.811 42.863 42.059 -0.012 0.000 1.192 273 L HN 0.329 nan 8.230 nan 0.000 0.463 274 Q N 3.865 123.631 119.800 -0.057 0.000 2.297 274 Q HA 0.248 4.591 4.340 0.004 0.000 0.203 274 Q C 0.582 176.540 176.000 -0.071 0.000 0.931 274 Q CA 0.608 56.368 55.803 -0.071 0.000 0.885 274 Q CB 1.212 29.898 28.738 -0.085 0.000 0.991 274 Q HN 0.863 nan 8.270 nan 0.000 0.498 275 G N 0.004 108.761 108.800 -0.072 0.000 2.556 275 G HA2 0.510 4.473 3.960 0.004 0.000 0.294 275 G HA3 0.510 4.473 3.960 0.004 0.000 0.294 275 G C -1.661 173.210 174.900 -0.048 0.000 1.516 275 G CA -0.679 44.386 45.100 -0.059 0.000 0.824 275 G HN 0.019 nan 8.290 nan 0.000 0.535 276 I N 1.109 121.662 120.570 -0.029 0.000 2.499 276 I HA 0.438 4.610 4.170 0.004 0.000 0.288 276 I C -0.715 175.405 176.117 0.005 0.000 1.048 276 I CA -0.749 60.544 61.300 -0.011 0.000 1.062 276 I CB 2.176 40.171 38.000 -0.009 0.000 1.238 276 I HN 0.279 nan 8.210 nan 0.000 0.426 277 I N 4.927 125.508 120.570 0.018 0.000 2.382 277 I HA 0.359 4.531 4.170 0.004 0.000 0.286 277 I C -0.286 175.865 176.117 0.056 0.000 1.002 277 I CA -0.289 61.031 61.300 0.033 0.000 1.135 277 I CB 1.758 39.761 38.000 0.004 0.000 1.288 277 I HN 0.405 nan 8.210 nan 0.000 0.448 278 S N 6.055 121.804 115.700 0.081 0.000 2.437 278 S HA 0.489 4.961 4.470 0.004 0.000 0.305 278 S C -0.520 174.151 174.600 0.119 0.000 1.109 278 S CA -0.755 57.497 58.200 0.086 0.000 1.099 278 S CB 1.383 64.626 63.200 0.073 0.000 1.004 278 S HN 0.512 nan 8.310 nan 0.000 0.475 279 Q N 2.039 121.901 119.800 0.104 0.000 2.348 279 Q HA 0.616 4.958 4.340 0.004 0.000 0.271 279 Q C -0.691 175.362 176.000 0.090 0.000 1.067 279 Q CA -0.878 54.994 55.803 0.115 0.000 0.839 279 Q CB 2.203 30.997 28.738 0.092 0.000 1.354 279 Q HN 0.470 nan 8.270 nan 0.000 0.447 280 R N 1.394 121.945 120.500 0.084 0.000 2.564 280 R HA 0.439 4.781 4.340 0.004 0.000 0.284 280 R C -1.279 175.051 176.300 0.049 0.000 1.031 280 R CA -0.668 55.467 56.100 0.058 0.000 0.904 280 R CB 1.636 31.963 30.300 0.044 0.000 1.199 280 R HN 0.503 nan 8.270 nan 0.000 0.443 281 L N 4.767 126.013 121.223 0.038 0.000 2.272 281 L HA 0.338 4.681 4.340 0.004 0.000 0.284 281 L C -0.716 176.166 176.870 0.019 0.000 1.045 281 L CA -0.636 54.222 54.840 0.029 0.000 0.842 281 L CB 0.695 42.769 42.059 0.026 0.000 1.224 281 L HN 0.280 nan 8.230 nan 0.000 0.430 282 L N 5.991 127.223 121.223 0.016 0.000 2.399 282 L HA 0.526 4.868 4.340 0.004 0.000 0.265 282 L C -1.945 174.931 176.870 0.009 0.000 1.089 282 L CA -1.566 53.280 54.840 0.009 0.000 0.802 282 L CB 0.355 42.418 42.059 0.007 0.000 1.180 282 L HN 0.322 nan 8.230 nan 0.000 0.454 283 P HA 0.116 nan 4.420 nan 0.000 0.276 283 P C -1.064 176.243 177.300 0.012 0.000 1.230 283 P CA -0.365 62.740 63.100 0.008 0.000 0.776 283 P CB 0.947 32.651 31.700 0.007 0.000 0.888 284 K N 2.671 123.078 120.400 0.011 0.000 2.168 284 K HA 0.356 4.678 4.320 0.004 0.000 0.239 284 K C 1.166 177.773 176.600 0.012 0.000 0.999 284 K CA -0.803 55.490 56.287 0.011 0.000 0.900 284 K CB 0.927 33.431 32.500 0.006 0.000 1.111 284 K HN 0.246 nan 8.250 nan 0.000 0.452 285 I N 0.948 121.525 120.570 0.012 0.000 2.584 285 I HA -0.035 4.137 4.170 0.004 0.000 0.255 285 I C 1.800 177.922 176.117 0.008 0.000 1.145 285 I CA 0.740 62.047 61.300 0.012 0.000 1.462 285 I CB -0.246 37.761 38.000 0.011 0.000 1.102 285 I HN 0.859 nan 8.210 nan 0.000 0.433 286 G N 0.708 109.510 108.800 0.004 0.000 2.587 286 G HA2 -0.049 3.913 3.960 0.004 0.000 0.197 286 G HA3 -0.049 3.913 3.960 0.004 0.000 0.197 286 G C 1.474 176.377 174.900 0.005 0.000 1.540 286 G CA 0.620 45.722 45.100 0.003 0.000 0.910 286 G HN 0.382 nan 8.290 nan 0.000 0.437 287 G N -0.933 107.869 108.800 0.004 0.000 2.813 287 G HA2 0.371 4.333 3.960 0.004 0.000 0.209 287 G HA3 0.371 4.333 3.960 0.004 0.000 0.209 287 G C 1.195 176.099 174.900 0.007 0.000 1.150 287 G CA 0.890 45.993 45.100 0.006 0.000 0.785 287 G HN 1.844 nan 8.290 nan 0.000 0.535 288 G N -0.967 107.837 108.800 0.007 0.000 2.176 288 G HA2 -0.217 3.745 3.960 0.004 0.000 0.232 288 G HA3 -0.217 3.745 3.960 0.004 0.000 0.232 288 G C 0.276 175.179 174.900 0.006 0.000 0.986 288 G CA 0.052 45.156 45.100 0.008 0.000 0.643 288 G HN 0.533 nan 8.290 nan 0.000 0.522 289 R N 0.202 120.704 120.500 0.004 0.000 2.352 289 R HA 0.702 5.044 4.340 0.004 0.000 0.304 289 R C -0.819 175.482 176.300 0.003 0.000 1.104 289 R CA -0.384 55.718 56.100 0.003 0.000 0.991 289 R CB 1.392 31.692 30.300 0.001 0.000 1.140 289 R HN 0.225 nan 8.270 nan 0.000 0.540 290 V N 4.460 124.378 119.914 0.007 0.000 2.841 290 V HA 0.479 4.602 4.120 0.004 0.000 0.310 290 V C -1.217 174.890 176.094 0.022 0.000 1.090 290 V CA -1.068 61.238 62.300 0.011 0.000 0.930 290 V CB 2.359 34.186 31.823 0.008 0.000 1.014 290 V HN 0.568 nan 8.190 nan 0.000 0.425 291 L N 4.997 126.243 121.223 0.039 0.000 2.282 291 L HA 0.934 5.277 4.340 0.004 0.000 0.288 291 L C 0.068 177.000 176.870 0.103 0.000 1.033 291 L CA 0.329 55.215 54.840 0.076 0.000 0.807 291 L CB 1.214 43.323 42.059 0.084 0.000 1.209 291 L HN 0.760 nan 8.230 nan 0.000 0.423 292 A N 4.457 127.319 122.820 0.069 0.000 2.311 292 A HA 0.859 5.182 4.320 0.004 0.000 0.334 292 A C -1.563 176.064 177.584 0.072 0.000 1.139 292 A CA -0.342 51.674 52.037 -0.035 0.000 0.830 292 A CB 0.946 19.912 19.000 -0.057 0.000 1.234 292 A HN 0.932 nan 8.150 nan 0.000 0.483 293 Y N -1.777 118.531 120.300 0.013 0.000 2.592 293 Y HA 0.710 5.262 4.550 0.004 0.000 0.334 293 Y C -0.876 175.032 175.900 0.014 0.000 1.136 293 Y CA -1.005 57.102 58.100 0.012 0.000 1.042 293 Y CB 0.921 39.383 38.460 0.003 0.000 1.325 293 Y HN 0.697 nan 8.280 nan 0.000 0.457 294 E N 2.382 122.705 120.200 0.206 0.000 2.179 294 E HA 0.640 4.992 4.350 0.004 0.000 0.275 294 E C -1.953 174.744 176.600 0.162 0.000 0.945 294 E CA -0.961 55.518 56.400 0.131 0.000 0.792 294 E CB 1.657 31.383 29.700 0.043 0.000 1.125 294 E HN 0.798 nan 8.360 nan 0.000 0.397 295 L N 5.919 127.224 121.223 0.137 0.000 2.376 295 L HA 0.462 4.805 4.340 0.004 0.000 0.275 295 L C -1.760 175.123 176.870 0.022 0.000 0.987 295 L CA -0.987 53.907 54.840 0.091 0.000 0.828 295 L CB 1.270 43.411 42.059 0.137 0.000 1.249 295 L HN 0.529 nan 8.230 nan 0.000 0.409 296 L N 6.914 128.134 121.223 -0.006 0.000 2.427 296 L HA 0.548 4.891 4.340 0.004 0.000 0.264 296 L C -1.240 175.611 176.870 -0.030 0.000 0.989 296 L CA 0.044 54.866 54.840 -0.031 0.000 0.865 296 L CB 1.272 43.298 42.059 -0.056 0.000 1.209 296 L HN 0.450 nan 8.230 nan 0.000 0.430 297 I N 7.031 127.585 120.570 -0.027 0.000 2.306 297 I HA 0.366 4.538 4.170 0.004 0.000 0.288 297 I C -1.851 174.243 176.117 -0.039 0.000 1.036 297 I CA -1.645 59.635 61.300 -0.034 0.000 1.221 297 I CB 1.062 39.045 38.000 -0.028 0.000 1.385 297 I HN 0.482 nan 8.210 nan 0.000 0.472 298 P HA 0.117 nan 4.420 nan 0.000 0.269 298 P C -1.011 176.254 177.300 -0.058 0.000 1.209 298 P CA -0.103 62.965 63.100 -0.053 0.000 0.776 298 P CB 0.496 32.159 31.700 -0.061 0.000 0.876 299 N N -1.066 117.601 118.700 -0.054 0.000 3.343 299 N HA 0.227 4.970 4.740 0.004 0.000 0.330 299 N C 0.705 176.180 175.510 -0.058 0.000 1.560 299 N CA -0.681 52.336 53.050 -0.056 0.000 0.752 299 N CB -0.827 37.636 38.487 -0.040 0.000 1.863 299 N HN 0.147 nan 8.380 nan 0.000 0.636 300 T N 0.165 114.688 114.554 -0.051 0.000 2.567 300 T HA -0.258 4.095 4.350 0.004 0.000 0.261 300 T C 1.725 176.401 174.700 -0.040 0.000 1.123 300 T CA 3.173 65.245 62.100 -0.047 0.000 1.166 300 T CB -1.036 67.812 68.868 -0.034 0.000 0.860 300 T HN 0.721 nan 8.240 nan 0.000 0.436 301 A N 0.935 123.737 122.820 -0.031 0.000 1.854 301 A HA 0.080 4.402 4.320 0.004 0.000 0.214 301 A C 2.403 179.971 177.584 -0.026 0.000 1.192 301 A CA 1.288 53.311 52.037 -0.023 0.000 0.611 301 A CB -0.819 18.172 19.000 -0.016 0.000 0.832 301 A HN 0.538 nan 8.150 nan 0.000 0.442 302 I N -0.409 120.143 120.570 -0.030 0.000 2.185 302 I HA -0.352 3.820 4.170 0.004 0.000 0.246 302 I C 2.671 178.766 176.117 -0.036 0.000 1.088 302 I CA 1.395 62.675 61.300 -0.032 0.000 1.347 302 I CB -0.481 37.496 38.000 -0.038 0.000 1.041 302 I HN 0.257 nan 8.210 nan 0.000 0.415 303 R N 1.136 121.608 120.500 -0.046 0.000 2.113 303 R HA -0.222 4.120 4.340 0.004 0.000 0.244 303 R C 1.887 178.169 176.300 -0.030 0.000 1.142 303 R CA 2.255 58.325 56.100 -0.051 0.000 0.953 303 R CB -1.300 28.952 30.300 -0.080 0.000 0.860 303 R HN 0.587 nan 8.270 nan 0.000 0.438 304 N N 0.290 118.976 118.700 -0.024 0.000 2.270 304 N HA -0.045 4.698 4.740 0.004 0.000 0.181 304 N C 1.705 177.209 175.510 -0.011 0.000 1.016 304 N CA 0.346 53.389 53.050 -0.012 0.000 0.870 304 N CB -0.024 38.457 38.487 -0.010 0.000 0.979 304 N HN 0.012 nan 8.380 nan 0.000 0.431 305 L N 0.925 122.139 121.223 -0.015 0.000 2.131 305 L HA -0.104 4.239 4.340 0.004 0.000 0.210 305 L C 1.887 178.745 176.870 -0.021 0.000 1.092 305 L CA 1.520 56.351 54.840 -0.014 0.000 0.759 305 L CB -0.852 41.199 42.059 -0.014 0.000 0.903 305 L HN 0.290 nan 8.230 nan 0.000 0.435 306 I N -1.037 119.518 120.570 -0.025 0.000 2.406 306 I HA -0.216 3.957 4.170 0.004 0.000 0.249 306 I C 2.749 178.852 176.117 -0.022 0.000 1.122 306 I CA 0.653 61.934 61.300 -0.031 0.000 1.431 306 I CB -0.378 37.604 38.000 -0.031 0.000 1.087 306 I HN 0.151 nan 8.210 nan 0.000 0.424 307 R N 1.480 121.973 120.500 -0.011 0.000 2.081 307 R HA -0.138 4.205 4.340 0.004 0.000 0.235 307 R C 1.612 177.908 176.300 -0.007 0.000 1.131 307 R CA 1.465 57.562 56.100 -0.003 0.000 0.960 307 R CB -0.022 30.283 30.300 0.008 0.000 0.856 307 R HN 0.367 nan 8.270 nan 0.000 0.436 308 E N 0.142 120.337 120.200 -0.008 0.000 2.403 308 E HA -0.052 4.300 4.350 0.004 0.000 0.187 308 E C -0.176 176.418 176.600 -0.010 0.000 1.073 308 E CA -0.088 56.308 56.400 -0.006 0.000 0.888 308 E CB 0.031 29.729 29.700 -0.003 0.000 1.035 308 E HN 0.320 nan 8.360 nan 0.000 0.471 309 N N 1.755 120.444 118.700 -0.020 0.000 2.661 309 N HA -0.247 4.496 4.740 0.004 0.000 0.249 309 N C -0.349 175.142 175.510 -0.032 0.000 1.142 309 N CA 0.800 53.830 53.050 -0.033 0.000 0.727 309 N CB -0.806 37.669 38.487 -0.019 0.000 1.099 309 N HN 0.062 nan 8.380 nan 0.000 0.558 310 K N 0.875 121.262 120.400 -0.022 0.000 2.307 310 K HA 0.141 4.464 4.320 0.004 0.000 0.240 310 K C 1.109 177.701 176.600 -0.013 0.000 1.214 310 K CA -0.258 56.023 56.287 -0.010 0.000 1.149 310 K CB -0.172 32.327 32.500 -0.002 0.000 1.668 310 K HN 0.356 nan 8.250 nan 0.000 0.314 311 L N 1.018 122.223 121.223 -0.031 0.000 2.270 311 L HA -0.071 4.272 4.340 0.004 0.000 0.210 311 L C 1.653 178.545 176.870 0.037 0.000 1.104 311 L CA 0.374 55.193 54.840 -0.035 0.000 0.804 311 L CB -0.173 41.806 42.059 -0.134 0.000 0.937 311 L HN 0.319 nan 8.230 nan 0.000 0.450 312 Q N -0.164 119.666 119.800 0.050 0.000 2.230 312 Q HA -0.123 4.219 4.340 0.004 0.000 0.202 312 Q C 2.175 178.228 176.000 0.089 0.000 0.963 312 Q CA 0.893 56.747 55.803 0.085 0.000 0.866 312 Q CB -0.165 28.605 28.738 0.054 0.000 0.931 312 Q HN 0.324 nan 8.270 nan 0.000 0.452 313 Q N -0.196 119.639 119.800 0.058 0.000 2.389 313 Q HA 0.021 4.364 4.340 0.004 0.000 0.204 313 Q C 1.756 177.792 176.000 0.060 0.000 0.944 313 Q CA 0.359 56.193 55.803 0.052 0.000 0.908 313 Q CB 0.431 29.186 28.738 0.028 0.000 1.002 313 Q HN 0.292 nan 8.270 nan 0.000 0.493 314 V N 0.170 120.118 119.914 0.057 0.000 2.295 314 V HA -0.278 3.844 4.120 0.004 0.000 0.246 314 V C 1.885 178.014 176.094 0.058 0.000 1.049 314 V CA 1.691 64.010 62.300 0.033 0.000 1.024 314 V CB -0.804 31.017 31.823 -0.003 0.000 0.648 314 V HN 0.373 nan 8.190 nan 0.000 0.447 315 Y N 0.854 121.153 120.300 -0.002 0.000 2.139 315 Y HA -0.316 4.236 4.550 0.003 0.000 0.282 315 Y C 2.842 178.744 175.900 0.003 0.000 1.179 315 Y CA 2.064 60.166 58.100 0.004 0.000 1.161 315 Y CB -0.052 38.413 38.460 0.007 0.000 0.970 315 Y HN 0.220 nan 8.280 nan 0.000 0.511 316 S N -0.192 115.627 115.700 0.199 0.000 2.383 316 S HA -0.089 4.384 4.470 0.004 0.000 0.227 316 S C 0.851 175.495 174.600 0.073 0.000 1.026 316 S CA 0.273 58.542 58.200 0.116 0.000 0.981 316 S CB -0.262 62.980 63.200 0.069 0.000 0.818 316 S HN 0.089 nan 8.310 nan 0.000 0.472 332 Q N 0.663 120.506 119.800 0.071 0.000 2.124 332 Q HA -0.019 4.323 4.340 0.004 0.000 0.202 332 Q C 0.753 176.797 176.000 0.072 0.000 0.977 332 Q CA 1.984 57.848 55.803 0.101 0.000 0.850 332 Q CB 0.017 28.801 28.738 0.076 0.000 0.901 332 Q HN 0.346 nan 8.270 nan 0.000 0.429 333 T N 0.973 115.502 114.554 -0.042 0.000 2.821 333 T HA -0.095 4.257 4.350 0.004 0.000 0.267 333 T C 1.748 176.387 174.700 -0.101 0.000 1.046 333 T CA 0.938 62.931 62.100 -0.178 0.000 1.139 333 T CB -0.093 68.528 68.868 -0.413 0.000 0.871 333 T HN 0.218 nan 8.240 nan 0.000 0.454 334 L N -0.287 120.923 121.223 -0.021 0.000 2.027 334 L HA -0.040 4.303 4.340 0.004 0.000 0.206 334 L C 2.370 179.296 176.870 0.094 0.000 1.074 334 L CA 1.575 56.426 54.840 0.020 0.000 0.745 334 L CB -0.692 41.384 42.059 0.028 0.000 0.898 334 L HN 0.265 nan 8.230 nan 0.000 0.433 335 Y N 1.053 121.371 120.300 0.030 0.000 2.128 335 Y HA -0.345 4.208 4.550 0.004 0.000 0.284 335 Y C 2.730 178.676 175.900 0.077 0.000 1.154 335 Y CA 1.990 60.141 58.100 0.086 0.000 1.149 335 Y CB -0.086 38.409 38.460 0.059 0.000 0.976 335 Y HN -0.009 nan 8.280 nan 0.000 0.505 336 K N -0.216 120.062 120.400 -0.203 0.000 2.103 336 K HA -0.192 4.131 4.320 0.004 0.000 0.207 336 K C 1.746 178.213 176.600 -0.222 0.000 1.048 336 K CA 1.667 57.773 56.287 -0.301 0.000 0.930 336 K CB -0.252 32.181 32.500 -0.111 0.000 0.716 336 K HN 0.323 nan 8.250 nan 0.000 0.444 337 L N -0.051 121.102 121.223 -0.115 0.000 2.217 337 L HA -0.103 4.239 4.340 0.004 0.000 0.211 337 L C 1.955 178.816 176.870 -0.016 0.000 1.107 337 L CA 1.435 56.238 54.840 -0.062 0.000 0.783 337 L CB -0.648 41.391 42.059 -0.034 0.000 0.919 337 L HN 0.267 nan 8.230 nan 0.000 0.442 338 Y N 0.854 121.064 120.300 -0.149 0.000 2.262 338 Y HA -0.200 4.353 4.550 0.004 0.000 0.295 338 Y C 2.500 178.308 175.900 -0.153 0.000 1.121 338 Y CA 1.297 59.330 58.100 -0.112 0.000 1.144 338 Y CB 0.082 38.515 38.460 -0.045 0.000 1.043 338 Y HN 0.195 nan 8.280 nan 0.000 0.528 339 K N 0.224 120.346 120.400 -0.463 0.000 2.152 339 K HA -0.284 4.038 4.320 0.004 0.000 0.206 339 K C 2.020 178.399 176.600 -0.370 0.000 1.048 339 K CA 2.100 58.077 56.287 -0.517 0.000 0.933 339 K CB -0.457 31.657 32.500 -0.644 0.000 0.721 339 K HN 0.437 nan 8.250 nan 0.000 0.447 340 Q N 0.645 120.273 119.800 -0.287 0.000 2.187 340 Q HA 0.007 4.350 4.340 0.004 0.000 0.199 340 Q C -0.014 175.883 176.000 -0.172 0.000 0.957 340 Q CA 0.973 56.663 55.803 -0.188 0.000 0.857 340 Q CB 0.224 28.881 28.738 -0.134 0.000 0.929 340 Q HN 0.613 nan 8.270 nan 0.000 0.453 341 G N -0.279 108.406 108.800 -0.191 0.000 3.030 341 G HA2 -0.127 3.835 3.960 0.004 0.000 0.233 341 G HA3 -0.127 3.835 3.960 0.004 0.000 0.233 341 G C -0.391 174.482 174.900 -0.044 0.000 1.091 341 G CA 0.065 45.079 45.100 -0.142 0.000 1.113 341 G HN 0.247 nan 8.290 nan 0.000 0.556 342 L N 0.176 121.403 121.223 0.006 0.000 2.769 342 L HA 0.507 4.849 4.340 0.004 0.000 0.175 342 L C 1.538 178.445 176.870 0.061 0.000 1.099 342 L CA 0.569 55.423 54.840 0.024 0.000 0.876 342 L CB -0.206 41.855 42.059 0.004 0.000 1.498 342 L HN 0.624 nan 8.230 nan 0.000 0.499 343 I N -0.597 120.028 120.570 0.091 0.000 2.396 343 I HA 0.496 4.668 4.170 0.004 0.000 0.292 343 I C 0.597 176.793 176.117 0.132 0.000 0.999 343 I CA -0.520 60.829 61.300 0.082 0.000 1.310 343 I CB 1.311 39.337 38.000 0.043 0.000 1.404 343 I HN 0.193 nan 8.210 nan 0.000 0.496 344 T N 2.808 117.394 114.554 0.054 0.000 2.726 344 T HA 0.144 4.497 4.350 0.004 0.000 0.294 344 T C 0.905 175.496 174.700 -0.181 0.000 1.013 344 T CA -0.477 61.627 62.100 0.006 0.000 0.996 344 T CB 1.324 70.197 68.868 0.007 0.000 1.016 344 T HN 0.732 nan 8.240 nan 0.000 0.529 345 L N 0.392 121.439 121.223 -0.294 0.000 1.994 345 L HA 0.048 4.390 4.340 0.004 0.000 0.208 345 L C 2.718 179.468 176.870 -0.199 0.000 1.071 345 L CA 2.080 56.687 54.840 -0.389 0.000 0.745 345 L CB -0.922 40.947 42.059 -0.316 0.000 0.892 345 L HN 0.914 nan 8.230 nan 0.000 0.431 346 E N -0.608 119.522 120.200 -0.118 0.000 2.152 346 E HA -0.184 4.168 4.350 0.004 0.000 0.192 346 E C 1.813 178.378 176.600 -0.059 0.000 0.983 346 E CA 1.073 57.429 56.400 -0.073 0.000 0.818 346 E CB -0.136 29.535 29.700 -0.047 0.000 0.758 346 E HN 0.499 nan 8.360 nan 0.000 0.467 347 D N 0.373 120.739 120.400 -0.057 0.000 2.097 347 D HA -0.072 4.570 4.640 0.004 0.000 0.195 347 D C 0.751 177.026 176.300 -0.042 0.000 0.989 347 D CA 1.196 55.173 54.000 -0.037 0.000 0.827 347 D CB -0.502 40.285 40.800 -0.022 0.000 0.966 347 D HN 0.262 nan 8.370 nan 0.000 0.456 351 A N 1.085 123.900 122.820 -0.008 0.000 1.970 351 A HA 0.081 4.404 4.320 0.004 0.000 0.216 351 A C 1.420 179.009 177.584 0.009 0.000 1.170 351 A CA 0.772 52.810 52.037 0.002 0.000 0.645 351 A CB 0.010 19.010 19.000 0.000 0.000 0.816 351 A HN 0.104 nan 8.150 nan 0.000 0.447 352 S N 0.597 116.300 115.700 0.004 0.000 2.549 352 S HA 0.221 4.694 4.470 0.004 0.000 0.286 352 S C -0.666 173.946 174.600 0.019 0.000 1.314 352 S CA -0.745 57.463 58.200 0.013 0.000 1.062 352 S CB 0.696 63.898 63.200 0.003 0.000 0.865 352 S HN 0.343 nan 8.310 nan 0.000 0.498 353 P HA 0.057 nan 4.420 nan 0.000 0.219 353 P C -0.221 177.089 177.300 0.016 0.000 1.150 353 P CA 0.980 64.105 63.100 0.041 0.000 0.814 353 P CB -0.042 31.707 31.700 0.083 0.000 0.787 354 D N -1.322 119.081 120.400 0.006 0.000 2.602 354 D HA 0.241 4.883 4.640 0.004 0.000 0.245 354 D C -2.158 174.130 176.300 -0.020 0.000 1.325 354 D CA -2.121 51.867 54.000 -0.020 0.000 0.952 354 D CB 1.446 42.214 40.800 -0.054 0.000 1.317 354 D HN -0.265 nan 8.370 nan 0.000 0.577 355 P HA -0.137 nan 4.420 nan 0.000 0.218 355 P C 1.274 178.557 177.300 -0.028 0.000 1.148 355 P CA 0.688 63.773 63.100 -0.024 0.000 0.822 355 P CB 0.301 31.986 31.700 -0.024 0.000 0.784 356 K N 0.041 120.421 120.400 -0.033 0.000 2.152 356 K HA -0.203 4.120 4.320 0.004 0.000 0.206 356 K C 2.056 178.632 176.600 -0.039 0.000 1.048 356 K CA 1.416 57.681 56.287 -0.037 0.000 0.933 356 K CB -0.499 31.976 32.500 -0.042 0.000 0.721 356 K HN 0.285 nan 8.250 nan 0.000 0.447 357 E N 0.072 120.247 120.200 -0.041 0.000 2.072 357 E HA -0.113 4.239 4.350 0.004 0.000 0.191 357 E C 0.930 177.510 176.600 -0.033 0.000 0.985 357 E CA 0.506 56.884 56.400 -0.037 0.000 0.801 357 E CB 0.101 29.784 29.700 -0.029 0.000 0.750 357 E HN -0.014 nan 8.360 nan 0.000 0.452 358 L N 0.228 121.438 121.223 -0.023 0.000 2.855 358 L HA 0.068 4.410 4.340 0.004 0.000 0.204 358 L C 1.175 178.028 176.870 -0.028 0.000 1.206 358 L CA 1.276 56.103 54.840 -0.022 0.000 0.942 358 L CB 0.440 42.496 42.059 -0.004 0.000 1.832 358 L HN 0.468 nan 8.230 nan 0.000 0.522 359 E N -1.084 119.101 120.200 -0.024 0.000 4.570 359 E HA -0.377 3.976 4.350 0.004 0.000 0.259 359 E C 0.584 177.172 176.600 -0.020 0.000 0.782 359 E CA 1.475 57.862 56.400 -0.023 0.000 1.422 359 E CB -0.904 28.780 29.700 -0.026 0.000 1.734 359 E HN 0.546 nan 8.360 nan 0.000 0.390 360 R N 0.000 120.479 120.500 -0.034 0.000 2.786 360 R HA 0.000 4.342 4.340 0.004 0.000 0.208 360 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 360 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535