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 1k4y_1_A DATA FIRST_RESID 23 DATA SEQUENCE PPVVDTVHGK VLGKFVSLEG FAQPVAVFLG VPFAKPPLGS LRFAPPQPAE DATA SEQUENCE SWSHVKNTTS YPPMcSQDAV SGHMLSELFT NRKENIPLKF SEDcLYLNIY DATA SEQUENCE TPADLTKRGR LPVMVWIHGG GLMVGGASTY DGLALSAHEN VVVVTIQYRL DATA SEQUENCE GIWGFFSTGD EHSRGNWGHL DQVAALRWVQ DNIANFGGDP GSVTIFGESA DATA SEQUENCE GGQSVSILLL SPLTKNLFHR AISESGVALL SSLFRKNTKS LAEKIAIEAG DATA SEQUENCE cKTTTSAVMV HcLRQKTEEE LMEVTLKMKF MALDLVGDPK ENTAFLTTVI DATA SEQUENCE DGVLLPKAPA EILAEKKYNM LPYMVGINQQ EFXXXXXXXX XXXXXXXXKL DATA SEQUENCE DQKTATELLW KSYPIVNVSK ELTPVATEKY LGGTDDPVKK KDLFLDMLAD DATA SEQUENCE LLFGVPSVNV ARHHRDAGAP TYMYEYRXXX XXXXXXXXXX XXXXHGDEIF DATA SEQUENCE SVLGAPFLKE GATEEEIKLS KMVMKYWANF ARNGNPNGEG LPQWPAYDYK DATA SEQUENCE EGYLQIGATT QAAQKLKDKE VAFWTELWAK EAAR 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.335 177.300 0.058 0.000 1.155 23 P CA 0.000 63.180 63.100 0.133 0.000 0.800 23 P CB 0.000 31.736 31.700 0.061 0.000 0.726 24 P HA 0.264 nan 4.420 nan 0.000 0.282 24 P C -0.873 176.482 177.300 0.092 0.000 1.274 24 P CA -0.152 62.890 63.100 -0.097 0.000 0.770 24 P CB 1.270 32.751 31.700 -0.366 0.000 0.867 25 V N 4.935 124.923 119.914 0.123 0.000 2.378 25 V HA 0.261 4.381 4.120 -0.000 0.000 0.288 25 V C 0.350 176.480 176.094 0.060 0.000 1.016 25 V CA -0.583 61.796 62.300 0.130 0.000 0.840 25 V CB 1.891 33.764 31.823 0.082 0.000 0.994 25 V HN 0.326 nan 8.190 nan 0.000 0.431 26 V N 3.491 123.411 119.914 0.011 0.000 2.715 26 V HA 0.504 4.624 4.120 -0.000 0.000 0.310 26 V C -0.285 175.700 176.094 -0.183 0.000 1.054 26 V CA -0.840 61.304 62.300 -0.259 0.000 0.928 26 V CB 2.307 33.622 31.823 -0.846 0.000 1.007 26 V HN 0.749 nan 8.190 nan 0.000 0.437 27 D N 1.987 122.255 120.400 -0.220 0.000 2.264 27 D HA 0.573 5.213 4.640 -0.000 0.000 0.249 27 D C 0.006 176.231 176.300 -0.126 0.000 1.070 27 D CA 0.256 54.175 54.000 -0.136 0.000 0.912 27 D CB 2.114 42.831 40.800 -0.138 0.000 1.193 27 D HN 0.834 nan 8.370 nan 0.000 0.427 28 T N -2.691 111.827 114.554 -0.060 0.000 2.883 28 T HA 0.240 4.590 4.350 -0.000 0.000 0.296 28 T C 1.198 175.796 174.700 -0.171 0.000 1.117 28 T CA -0.748 61.345 62.100 -0.011 0.000 1.006 28 T CB 0.921 69.982 68.868 0.322 0.000 1.191 28 T HN -0.016 nan 8.240 nan 0.000 0.508 29 V N 1.251 121.021 119.914 -0.240 0.000 2.324 29 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 29 V C 2.383 178.136 176.094 -0.569 0.000 1.060 29 V CA 1.969 64.024 62.300 -0.409 0.000 1.042 29 V CB -1.041 30.472 31.823 -0.517 0.000 0.650 29 V HN 0.888 nan 8.190 nan 0.000 0.450 30 H N -0.675 118.208 119.070 -0.311 0.000 2.563 30 H HA 0.430 4.986 4.556 -0.000 0.000 0.264 30 H C 0.960 175.486 175.328 -1.337 0.000 0.957 30 H CA 1.014 56.680 56.048 -0.636 0.000 1.173 30 H CB 0.747 30.220 29.762 -0.482 0.000 1.420 30 H HN 0.542 nan 8.280 nan 0.000 0.551 31 G N 0.356 108.481 108.800 -1.125 0.000 2.336 31 G HA2 0.093 4.053 3.960 -0.000 0.000 0.300 31 G HA3 0.093 4.053 3.960 -0.000 0.000 0.300 31 G C -1.427 173.299 174.900 -0.290 0.000 1.375 31 G CA -1.078 43.303 45.100 -1.198 0.000 0.885 31 G HN -0.023 nan 8.290 nan 0.000 0.599 32 K N -0.502 119.938 120.400 0.066 0.000 2.185 32 K HA 0.595 4.915 4.320 -0.000 0.000 0.271 32 K C 0.282 177.150 176.600 0.447 0.000 1.013 32 K CA -0.535 55.887 56.287 0.225 0.000 0.943 32 K CB 1.874 34.442 32.500 0.114 0.000 0.998 32 K HN 0.908 nan 8.250 nan 0.000 0.468 33 V N 0.223 120.344 119.914 0.344 0.000 2.680 33 V HA 0.484 4.604 4.120 -0.000 0.000 0.309 33 V C -0.880 175.411 176.094 0.329 0.000 1.052 33 V CA -1.128 61.379 62.300 0.344 0.000 0.908 33 V CB 1.792 33.878 31.823 0.439 0.000 1.001 33 V HN 0.590 nan 8.190 nan 0.000 0.431 34 L N 4.570 125.936 121.223 0.238 0.000 2.294 34 L HA 0.829 5.169 4.340 -0.000 0.000 0.283 34 L C 0.389 177.279 176.870 0.034 0.000 1.015 34 L CA 0.597 55.528 54.840 0.151 0.000 0.831 34 L CB 0.674 42.765 42.059 0.054 0.000 1.217 34 L HN 1.040 nan 8.230 nan 0.000 0.420 35 G N 5.207 113.896 108.800 -0.185 0.000 2.849 35 G HA2 0.576 4.536 3.960 -0.000 0.000 0.174 35 G HA3 0.576 4.536 3.960 -0.000 0.000 0.174 35 G C -0.966 173.560 174.900 -0.622 0.000 1.370 35 G CA -0.414 44.191 45.100 -0.825 0.000 1.040 35 G HN 0.707 nan 8.290 nan 0.000 0.582 36 K N -1.488 118.465 120.400 -0.745 0.000 2.568 36 K HA 0.501 4.821 4.320 -0.000 0.000 0.273 36 K C -1.839 174.471 176.600 -0.482 0.000 0.951 36 K CA -0.850 55.150 56.287 -0.479 0.000 0.854 36 K CB 1.382 33.719 32.500 -0.271 0.000 1.424 36 K HN 0.262 nan 8.250 nan 0.000 0.427 37 F N 1.004 120.886 119.950 -0.112 0.000 2.385 37 F HA 0.468 4.995 4.527 -0.000 0.000 0.336 37 F C -0.122 175.655 175.800 -0.038 0.000 1.100 37 F CA -0.579 57.388 58.000 -0.057 0.000 1.116 37 F CB 1.958 40.947 39.000 -0.019 0.000 1.166 37 F HN 0.101 nan 8.300 nan 0.000 0.511 38 V N 2.252 122.279 119.914 0.188 0.000 2.577 38 V HA 0.329 4.449 4.120 -0.000 0.000 0.303 38 V C -0.680 175.496 176.094 0.137 0.000 1.042 38 V CA -0.777 61.597 62.300 0.123 0.000 0.872 38 V CB 2.015 33.891 31.823 0.088 0.000 0.998 38 V HN 0.751 nan 8.190 nan 0.000 0.423 39 S N 4.703 120.472 115.700 0.115 0.000 2.462 39 S HA 0.628 5.098 4.470 -0.000 0.000 0.294 39 S C -0.601 174.073 174.600 0.123 0.000 1.144 39 S CA -0.367 57.901 58.200 0.113 0.000 1.088 39 S CB 1.283 64.535 63.200 0.088 0.000 1.009 39 S HN 0.546 nan 8.310 nan 0.000 0.484 40 L N 4.173 125.490 121.223 0.156 0.000 2.262 40 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 40 L C 0.094 177.131 176.870 0.279 0.000 1.035 40 L CA -0.179 54.782 54.840 0.203 0.000 0.820 40 L CB 0.428 42.586 42.059 0.164 0.000 1.204 40 L HN 0.611 nan 8.230 nan 0.000 0.424 41 E N 4.308 124.625 120.200 0.196 0.000 2.652 41 E HA 0.225 4.575 4.350 -0.000 0.000 0.255 41 E C 0.888 177.563 176.600 0.125 0.000 0.952 41 E CA 1.170 57.653 56.400 0.139 0.000 0.947 41 E CB 0.208 29.974 29.700 0.110 0.000 0.912 41 E HN 0.973 nan 8.360 nan 0.000 0.489 42 G N 3.122 111.911 108.800 -0.018 0.000 2.201 42 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.212 42 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.212 42 G C -0.269 174.233 174.900 -0.663 0.000 0.994 42 G CA -0.599 44.322 45.100 -0.298 0.000 0.644 42 G HN 0.414 nan 8.290 nan 0.000 0.508 43 F N 0.164 120.093 119.950 -0.033 0.000 2.518 43 F HA 0.717 5.244 4.527 -0.000 0.000 0.323 43 F C 1.194 176.983 175.800 -0.017 0.000 1.129 43 F CA -0.184 57.792 58.000 -0.041 0.000 0.920 43 F CB 1.867 40.839 39.000 -0.047 0.000 1.160 43 F HN 0.086 nan 8.300 nan 0.000 0.440 44 A N 1.789 124.677 122.820 0.113 0.000 1.898 44 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 44 A C 1.051 178.681 177.584 0.078 0.000 1.181 44 A CA 1.161 53.237 52.037 0.065 0.000 0.620 44 A CB -0.389 18.631 19.000 0.034 0.000 0.819 44 A HN 0.677 nan 8.150 nan 0.000 0.442 45 Q N 0.576 120.444 119.800 0.114 0.000 2.274 45 Q HA 0.456 4.796 4.340 -0.000 0.000 0.256 45 Q C -2.640 173.424 176.000 0.106 0.000 0.927 45 Q CA -2.306 53.550 55.803 0.089 0.000 0.939 45 Q CB 0.787 29.581 28.738 0.092 0.000 1.201 45 Q HN 0.226 nan 8.270 nan 0.000 0.426 46 P HA 0.084 nan 4.420 nan 0.000 0.272 46 P C -1.209 176.213 177.300 0.203 0.000 1.254 46 P CA -0.438 62.748 63.100 0.142 0.000 0.795 46 P CB 0.607 32.376 31.700 0.116 0.000 1.022 47 V N 0.302 120.348 119.914 0.220 0.000 2.448 47 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 47 V C 0.042 176.252 176.094 0.194 0.000 1.025 47 V CA -0.841 61.575 62.300 0.194 0.000 0.859 47 V CB 1.260 33.167 31.823 0.140 0.000 0.988 47 V HN 0.660 nan 8.190 nan 0.000 0.431 48 A N 5.124 128.044 122.820 0.167 0.000 2.309 48 A HA 0.717 5.037 4.320 -0.000 0.000 0.290 48 A C -0.467 177.064 177.584 -0.088 0.000 1.206 48 A CA -0.275 51.718 52.037 -0.074 0.000 0.850 48 A CB 0.571 19.607 19.000 0.059 0.000 1.118 48 A HN 0.673 nan 8.150 nan 0.000 0.523 49 V N 2.962 122.623 119.914 -0.420 0.000 2.555 49 V HA 0.548 4.668 4.120 -0.000 0.000 0.302 49 V C -1.094 174.503 176.094 -0.828 0.000 1.038 49 V CA -0.247 61.778 62.300 -0.457 0.000 0.887 49 V CB 1.247 32.861 31.823 -0.348 0.000 0.991 49 V HN 0.704 nan 8.190 nan 0.000 0.434 50 F N 4.881 124.669 119.950 -0.271 0.000 2.496 50 F HA 0.599 5.126 4.527 0.000 0.000 0.341 50 F C -0.196 175.455 175.800 -0.250 0.000 1.134 50 F CA -0.564 57.324 58.000 -0.187 0.000 0.968 50 F CB 1.346 40.304 39.000 -0.070 0.000 1.205 50 F HN 0.149 nan 8.300 nan 0.000 0.436 51 L N 2.860 123.985 121.223 -0.162 0.000 2.282 51 L HA 0.680 5.020 4.340 -0.000 0.000 0.288 51 L C 0.797 177.599 176.870 -0.113 0.000 1.033 51 L CA -0.863 53.877 54.840 -0.167 0.000 0.807 51 L CB 1.501 43.352 42.059 -0.347 0.000 1.209 51 L HN 0.900 nan 8.230 nan 0.000 0.423 52 G N 2.740 111.507 108.800 -0.054 0.000 2.248 52 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.263 52 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.263 52 G C -0.302 174.621 174.900 0.038 0.000 1.082 52 G CA -0.403 44.633 45.100 -0.107 0.000 0.863 52 G HN 0.370 nan 8.290 nan 0.000 0.495 53 V N 2.422 122.383 119.914 0.079 0.000 2.432 53 V HA 0.410 4.530 4.120 -0.000 0.000 0.271 53 V C -1.023 175.078 176.094 0.011 0.000 1.046 53 V CA -1.204 61.114 62.300 0.030 0.000 0.945 53 V CB 1.437 33.188 31.823 -0.120 0.000 0.992 53 V HN 0.361 nan 8.190 nan 0.000 0.471 54 P HA 0.177 nan 4.420 nan 0.000 0.275 54 P C -0.306 176.767 177.300 -0.379 0.000 1.227 54 P CA -0.078 62.782 63.100 -0.400 0.000 0.781 54 P CB 0.784 32.279 31.700 -0.342 0.000 0.906 55 F N 0.437 120.098 119.950 -0.480 0.000 2.746 55 F HA 0.756 5.283 4.527 -0.000 0.000 0.320 55 F C -0.007 175.725 175.800 -0.114 0.000 1.097 55 F CA -0.862 56.881 58.000 -0.428 0.000 1.195 55 F CB 0.076 38.788 39.000 -0.480 0.000 1.056 55 F HN 0.410 nan 8.300 nan 0.000 0.562 56 A N 0.619 123.146 122.820 -0.487 0.000 2.557 56 A HA 0.566 4.886 4.320 -0.000 0.000 0.292 56 A C -1.428 175.948 177.584 -0.347 0.000 1.139 56 A CA -1.100 50.742 52.037 -0.325 0.000 0.665 56 A CB 0.904 19.680 19.000 -0.375 0.000 1.285 56 A HN 0.207 nan 8.150 nan 0.000 0.433 57 K N 0.493 120.759 120.400 -0.224 0.000 2.174 57 K HA 0.515 4.835 4.320 -0.000 0.000 0.275 57 K C -2.541 173.930 176.600 -0.215 0.000 1.015 57 K CA -1.657 54.522 56.287 -0.180 0.000 0.933 57 K CB 0.638 33.078 32.500 -0.100 0.000 1.025 57 K HN 0.308 nan 8.250 nan 0.000 0.463 58 P HA -0.029 nan 4.420 nan 0.000 0.258 58 P C -2.374 174.839 177.300 -0.146 0.000 1.187 58 P CA -0.756 62.237 63.100 -0.178 0.000 0.767 58 P CB 0.180 31.811 31.700 -0.114 0.000 0.770 59 P HA 0.009 nan 4.420 nan 0.000 0.237 59 P C -0.539 176.680 177.300 -0.135 0.000 1.701 59 P CA 0.564 63.577 63.100 -0.146 0.000 0.955 59 P CB -0.050 31.564 31.700 -0.145 0.000 1.937 60 L N -0.482 120.673 121.223 -0.114 0.000 2.387 60 L HA 0.556 4.896 4.340 -0.000 0.000 0.266 60 L C 1.705 178.515 176.870 -0.099 0.000 1.059 60 L CA -0.314 54.468 54.840 -0.096 0.000 0.801 60 L CB 0.491 42.507 42.059 -0.072 0.000 1.223 60 L HN 0.267 nan 8.230 nan 0.000 0.456 61 G N 0.847 109.592 108.800 -0.092 0.000 2.672 61 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.324 61 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.324 61 G C 0.919 175.762 174.900 -0.095 0.000 1.286 61 G CA 0.592 45.643 45.100 -0.081 0.000 1.004 61 G HN 0.638 nan 8.290 nan 0.000 0.548 62 S N 0.423 116.088 115.700 -0.058 0.000 2.465 62 S HA 0.000 4.470 4.470 -0.000 0.000 0.241 62 S C 2.173 176.720 174.600 -0.089 0.000 1.000 62 S CA 1.458 59.632 58.200 -0.044 0.000 0.964 62 S CB -0.175 63.017 63.200 -0.015 0.000 0.763 62 S HN 0.454 nan 8.310 nan 0.000 0.512 63 L N 0.572 121.723 121.223 -0.121 0.000 2.558 63 L HA 0.135 4.475 4.340 -0.000 0.000 0.225 63 L C 1.294 178.007 176.870 -0.262 0.000 1.128 63 L CA 0.069 54.813 54.840 -0.160 0.000 0.868 63 L CB -0.177 41.805 42.059 -0.128 0.000 1.006 63 L HN 0.192 nan 8.230 nan 0.000 0.454 64 R N 0.710 121.020 120.500 -0.317 0.000 2.491 64 R HA 0.000 4.340 4.340 -0.000 0.000 0.283 64 R C -0.287 175.621 176.300 -0.654 0.000 1.072 64 R CA -0.203 55.560 56.100 -0.562 0.000 1.048 64 R CB 0.280 30.159 30.300 -0.702 0.000 0.983 64 R HN 0.044 nan 8.270 nan 0.000 0.450 65 F N -0.070 119.513 119.950 -0.612 0.000 3.058 65 F HA -0.252 4.275 4.527 -0.000 0.000 0.295 65 F C -0.306 174.549 175.800 -1.575 0.000 0.875 65 F CA 0.905 58.244 58.000 -1.102 0.000 1.150 65 F CB -2.190 36.623 39.000 -0.312 0.000 1.175 65 F HN 0.676 nan 8.300 nan 0.000 0.599 66 A N -1.105 120.955 122.820 -1.266 0.000 2.566 66 A HA 0.936 5.256 4.320 -0.000 0.000 0.292 66 A C -2.608 174.719 177.584 -0.429 0.000 1.112 66 A CA -1.580 49.973 52.037 -0.806 0.000 0.707 66 A CB 2.053 20.858 19.000 -0.324 0.000 1.302 66 A HN -0.115 nan 8.150 nan 0.000 0.409 67 P HA 0.306 nan 4.420 nan 0.000 0.274 67 P C -2.711 174.631 177.300 0.071 0.000 1.237 67 P CA -1.138 62.072 63.100 0.182 0.000 0.793 67 P CB -0.272 31.571 31.700 0.238 0.000 0.977 68 P HA 0.079 nan 4.420 nan 0.000 0.271 68 P C -0.344 176.989 177.300 0.056 0.000 1.220 68 P CA 0.301 63.438 63.100 0.061 0.000 0.768 68 P CB 0.563 32.338 31.700 0.126 0.000 0.848 69 Q N 3.398 123.203 119.800 0.009 0.000 2.214 69 Q HA 0.431 4.771 4.340 -0.000 0.000 0.251 69 Q C -2.130 173.879 176.000 0.015 0.000 0.936 69 Q CA -2.016 53.797 55.803 0.017 0.000 0.894 69 Q CB 0.280 29.014 28.738 -0.006 0.000 1.252 69 Q HN 0.368 nan 8.270 nan 0.000 0.448 70 P HA 0.034 nan 4.420 nan 0.000 0.270 70 P C -1.080 176.178 177.300 -0.070 0.000 1.223 70 P CA 0.024 63.147 63.100 0.038 0.000 0.785 70 P CB 0.451 32.215 31.700 0.108 0.000 0.923 71 A N 1.684 124.373 122.820 -0.219 0.000 2.354 71 A HA 0.211 4.531 4.320 -0.000 0.000 0.269 71 A C 0.341 177.795 177.584 -0.217 0.000 1.109 71 A CA -0.431 51.468 52.037 -0.230 0.000 0.800 71 A CB -0.076 18.806 19.000 -0.197 0.000 1.045 71 A HN 0.463 nan 8.150 nan 0.000 0.489 72 E N 1.439 121.641 120.200 0.002 0.000 2.404 72 E HA 0.194 4.544 4.350 -0.000 0.000 0.261 72 E C 0.107 176.847 176.600 0.234 0.000 1.074 72 E CA 0.071 56.535 56.400 0.107 0.000 0.917 72 E CB 0.557 30.328 29.700 0.117 0.000 0.965 72 E HN 0.557 nan 8.360 nan 0.000 0.433 73 S N 0.968 116.812 115.700 0.240 0.000 2.614 73 S HA 0.365 4.835 4.470 -0.000 0.000 0.265 73 S C -0.295 174.485 174.600 0.299 0.000 1.303 73 S CA -0.551 57.753 58.200 0.173 0.000 1.000 73 S CB 0.212 63.439 63.200 0.044 0.000 0.935 73 S HN 0.482 nan 8.310 nan 0.000 0.551 74 W N -0.783 120.614 121.300 0.162 0.000 2.950 74 W HA 0.649 5.309 4.660 0.000 0.000 0.340 74 W C 0.318 176.934 176.519 0.161 0.000 1.139 74 W CA -0.839 56.620 57.345 0.190 0.000 1.188 74 W CB 0.385 29.995 29.460 0.250 0.000 1.426 74 W HN 0.547 nan 8.180 nan 0.000 0.531 75 S N -0.249 115.706 115.700 0.425 0.000 2.503 75 S HA -0.006 4.464 4.470 -0.000 0.000 0.215 75 S C 0.646 175.430 174.600 0.307 0.000 1.003 75 S CA 0.334 58.685 58.200 0.253 0.000 0.910 75 S CB -0.918 62.389 63.200 0.179 0.000 0.790 75 S HN 0.677 nan 8.310 nan 0.000 0.514 76 H N 0.932 120.162 119.070 0.267 0.000 2.500 76 H HA 0.621 5.177 4.556 -0.000 0.000 0.351 76 H C -0.622 174.891 175.328 0.308 0.000 1.281 76 H CA -1.075 55.100 56.048 0.212 0.000 1.368 76 H CB 0.164 30.012 29.762 0.142 0.000 1.616 76 H HN -0.049 nan 8.280 nan 0.000 0.591 77 V N 1.757 121.687 119.914 0.026 0.000 2.385 77 V HA 0.080 4.200 4.120 -0.000 0.000 0.269 77 V C 0.763 176.759 176.094 -0.165 0.000 1.043 77 V CA -0.562 61.736 62.300 -0.003 0.000 0.906 77 V CB 0.436 32.299 31.823 0.066 0.000 0.995 77 V HN 0.680 nan 8.190 nan 0.000 0.467 78 K N 5.104 125.357 120.400 -0.245 0.000 2.316 78 K HA 0.121 4.441 4.320 -0.000 0.000 0.289 78 K C 0.399 176.953 176.600 -0.076 0.000 1.070 78 K CA -0.388 55.717 56.287 -0.304 0.000 0.928 78 K CB 0.265 32.408 32.500 -0.594 0.000 1.039 78 K HN 0.673 nan 8.250 nan 0.000 0.480 79 N N 3.063 121.734 118.700 -0.048 0.000 2.438 79 N HA -0.045 4.695 4.740 -0.000 0.000 0.267 79 N C -0.835 174.634 175.510 -0.068 0.000 1.222 79 N CA 0.458 53.483 53.050 -0.041 0.000 0.930 79 N CB 0.676 39.136 38.487 -0.044 0.000 1.083 79 N HN 0.639 nan 8.380 nan 0.000 0.476 80 T N -0.345 114.184 114.554 -0.042 0.000 3.514 80 T HA 0.189 4.539 4.350 -0.000 0.000 0.259 80 T C 0.510 175.126 174.700 -0.141 0.000 1.466 80 T CA -0.691 61.379 62.100 -0.050 0.000 1.562 80 T CB -0.448 68.485 68.868 0.108 0.000 0.924 80 T HN 0.392 nan 8.240 nan 0.000 0.678 81 T N -2.394 112.047 114.554 -0.188 0.000 3.337 81 T HA 0.460 4.810 4.350 -0.000 0.000 0.299 81 T C 0.066 174.593 174.700 -0.289 0.000 0.998 81 T CA -0.482 61.465 62.100 -0.255 0.000 0.948 81 T CB 0.280 69.019 68.868 -0.215 0.000 1.170 81 T HN 0.367 nan 8.240 nan 0.000 0.508 82 S N 0.480 116.008 115.700 -0.286 0.000 2.547 82 S HA 0.609 5.079 4.470 -0.000 0.000 0.281 82 S C -1.324 173.103 174.600 -0.288 0.000 1.118 82 S CA -0.625 57.400 58.200 -0.291 0.000 0.947 82 S CB 0.634 63.717 63.200 -0.195 0.000 1.053 82 S HN 0.301 nan 8.310 nan 0.000 0.482 83 Y N 4.784 124.998 120.300 -0.143 0.000 2.632 83 Y HA 0.201 4.751 4.550 -0.000 0.000 0.329 83 Y C -1.350 174.416 175.900 -0.223 0.000 1.174 83 Y CA -1.274 56.734 58.100 -0.154 0.000 1.469 83 Y CB -0.016 38.367 38.460 -0.129 0.000 1.242 83 Y HN 0.479 nan 8.280 nan 0.000 0.540 84 P HA 0.133 nan 4.420 nan 0.000 0.274 84 P C -2.600 174.562 177.300 -0.229 0.000 1.246 84 P CA -1.456 61.454 63.100 -0.317 0.000 0.795 84 P CB 0.634 32.059 31.700 -0.459 0.000 1.006 85 P HA 0.191 nan 4.420 nan 0.000 0.272 85 P C -0.117 177.048 177.300 -0.224 0.000 1.240 85 P CA 0.126 63.070 63.100 -0.261 0.000 0.791 85 P CB 0.601 32.175 31.700 -0.209 0.000 0.978 86 M N -0.210 119.190 119.600 -0.333 0.000 2.573 86 M HA 0.298 4.778 4.480 -0.000 0.000 0.309 86 M C 0.179 176.432 176.300 -0.077 0.000 1.202 86 M CA -0.690 54.485 55.300 -0.208 0.000 0.975 86 M CB 1.222 33.645 32.600 -0.295 0.000 1.600 86 M HN 0.273 nan 8.290 nan 0.000 0.479 87 c N 1.147 119.713 118.600 -0.057 0.000 2.676 87 c HA 0.119 4.689 4.570 -0.000 0.000 0.416 87 c C 0.846 174.840 174.090 -0.160 0.000 1.299 87 c CA -0.581 55.667 56.329 -0.135 0.000 2.048 87 c CB -0.204 42.218 42.510 -0.146 0.000 2.713 87 c HN 0.805 nan 8.230 nan 0.000 0.624 88 S N 2.979 118.399 115.700 -0.466 0.000 2.642 88 S HA 0.193 4.663 4.470 -0.000 0.000 0.308 88 S C 0.099 174.422 174.600 -0.462 0.000 1.255 88 S CA 0.314 58.116 58.200 -0.664 0.000 1.057 88 S CB -0.124 62.070 63.200 -1.677 0.000 0.785 88 S HN 0.861 nan 8.310 nan 0.000 0.500 89 Q N 1.022 120.623 119.800 -0.331 0.000 2.919 89 Q HA 0.289 4.629 4.340 -0.000 0.000 0.323 89 Q C -1.914 173.926 176.000 -0.266 0.000 0.829 89 Q CA -1.022 54.664 55.803 -0.195 0.000 0.803 89 Q CB 0.610 29.258 28.738 -0.150 0.000 1.423 89 Q HN 0.404 nan 8.270 nan 0.000 0.478 90 D N 0.226 120.533 120.400 -0.155 0.000 2.348 90 D HA 0.247 4.887 4.640 -0.000 0.000 0.259 90 D C 0.695 176.826 176.300 -0.282 0.000 1.296 90 D CA 0.759 54.673 54.000 -0.144 0.000 0.931 90 D CB 1.355 42.133 40.800 -0.037 0.000 1.067 90 D HN 0.638 nan 8.370 nan 0.000 0.503 91 A N 3.629 126.196 122.820 -0.421 0.000 2.024 91 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 91 A C 2.192 179.755 177.584 -0.035 0.000 1.164 91 A CA 0.952 52.703 52.037 -0.478 0.000 0.643 91 A CB -0.064 18.701 19.000 -0.391 0.000 0.806 91 A HN 0.519 nan 8.150 nan 0.000 0.451 92 V N -1.047 118.848 119.914 -0.033 0.000 2.346 92 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 92 V C 2.729 178.844 176.094 0.036 0.000 1.037 92 V CA 2.157 64.472 62.300 0.025 0.000 1.029 92 V CB -0.459 31.363 31.823 -0.001 0.000 0.663 92 V HN 0.625 nan 8.190 nan 0.000 0.454 93 S N 0.093 115.791 115.700 -0.002 0.000 2.428 93 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 93 S C 1.956 176.553 174.600 -0.005 0.000 1.014 93 S CA 1.348 59.550 58.200 0.004 0.000 0.957 93 S CB -0.269 62.930 63.200 -0.002 0.000 0.784 93 S HN 0.634 nan 8.310 nan 0.000 0.499 94 G N -0.568 108.210 108.800 -0.036 0.000 2.396 94 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.214 94 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.214 94 G C 1.169 176.084 174.900 0.024 0.000 1.166 94 G CA 0.528 45.609 45.100 -0.032 0.000 0.793 94 G HN 0.610 nan 8.290 nan 0.000 0.533 95 H N -0.668 118.438 119.070 0.061 0.000 2.389 95 H HA 0.093 4.649 4.556 0.000 0.000 0.299 95 H C 2.404 177.750 175.328 0.029 0.000 1.081 95 H CA 1.642 57.733 56.048 0.072 0.000 1.345 95 H CB 0.013 29.815 29.762 0.067 0.000 1.393 95 H HN 0.344 nan 8.280 nan 0.000 0.520 96 M N -0.283 119.403 119.600 0.143 0.000 2.099 96 M HA -0.120 4.361 4.480 -0.000 0.000 0.262 96 M C 1.779 178.128 176.300 0.081 0.000 1.067 96 M CA 1.408 56.767 55.300 0.098 0.000 1.124 96 M CB 0.056 32.702 32.600 0.076 0.000 1.353 96 M HN 0.306 nan 8.290 nan 0.000 0.410 97 L N 0.006 121.249 121.223 0.033 0.000 2.141 97 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 97 L C 2.578 179.433 176.870 -0.025 0.000 1.094 97 L CA 1.923 56.750 54.840 -0.022 0.000 0.763 97 L CB -0.640 41.326 42.059 -0.154 0.000 0.908 97 L HN 0.479 nan 8.230 nan 0.000 0.437 98 S N -0.915 114.753 115.700 -0.054 0.000 2.383 98 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 98 S C 1.834 176.401 174.600 -0.056 0.000 1.026 98 S CA 1.399 59.532 58.200 -0.113 0.000 0.981 98 S CB -0.205 62.907 63.200 -0.146 0.000 0.818 98 S HN 0.624 nan 8.310 nan 0.000 0.472 99 E N 0.470 120.683 120.200 0.022 0.000 2.152 99 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 99 E C 1.730 178.370 176.600 0.068 0.000 0.983 99 E CA 0.898 57.321 56.400 0.039 0.000 0.818 99 E CB -0.131 29.609 29.700 0.066 0.000 0.758 99 E HN 0.506 nan 8.360 nan 0.000 0.467 100 L N -0.402 120.909 121.223 0.146 0.000 2.591 100 L HA 0.072 4.412 4.340 -0.000 0.000 0.228 100 L C 1.022 177.955 176.870 0.105 0.000 1.133 100 L CA 0.256 55.211 54.840 0.191 0.000 0.880 100 L CB 0.168 42.393 42.059 0.277 0.000 1.033 100 L HN 0.089 nan 8.230 nan 0.000 0.450 101 F N -1.153 118.673 119.950 -0.207 0.000 2.784 101 F HA 0.082 4.609 4.527 -0.000 0.000 0.323 101 F C 1.490 176.949 175.800 -0.567 0.000 1.085 101 F CA -0.650 57.109 58.000 -0.403 0.000 1.196 101 F CB 0.010 38.815 39.000 -0.325 0.000 1.053 101 F HN -0.123 nan 8.300 nan 0.000 0.578 102 T N 1.027 115.410 114.554 -0.286 0.000 2.905 102 T HA -0.043 4.307 4.350 -0.000 0.000 0.299 102 T C 0.823 175.341 174.700 -0.303 0.000 1.024 102 T CA -0.252 61.654 62.100 -0.323 0.000 1.151 102 T CB 0.302 69.052 68.868 -0.198 0.000 0.987 102 T HN 0.362 nan 8.240 nan 0.000 0.535 103 N N 2.432 120.957 118.700 -0.291 0.000 2.320 103 N HA 0.053 4.793 4.740 -0.000 0.000 0.237 103 N C 0.280 175.737 175.510 -0.088 0.000 1.129 103 N CA -0.691 52.229 53.050 -0.216 0.000 0.854 103 N CB 0.229 38.570 38.487 -0.244 0.000 1.083 103 N HN 0.862 nan 8.380 nan 0.000 0.504 104 R N -1.424 119.033 120.500 -0.072 0.000 3.018 104 R HA 0.489 4.829 4.340 -0.000 0.000 0.243 104 R C 0.310 176.611 176.300 0.001 0.000 1.315 104 R CA -0.858 55.231 56.100 -0.017 0.000 1.039 104 R CB 0.810 31.101 30.300 -0.016 0.000 1.315 104 R HN -0.233 nan 8.270 nan 0.000 0.492 105 K N 0.182 120.594 120.400 0.019 0.000 2.202 105 K HA 0.116 4.436 4.320 -0.000 0.000 0.201 105 K C -0.466 176.144 176.600 0.016 0.000 1.051 105 K CA 1.024 57.325 56.287 0.023 0.000 0.977 105 K CB -0.026 32.493 32.500 0.031 0.000 0.792 105 K HN 0.606 nan 8.250 nan 0.000 0.469 106 E N 0.511 120.723 120.200 0.019 0.000 2.366 106 E HA 0.116 4.466 4.350 -0.000 0.000 0.266 106 E C -0.754 175.843 176.600 -0.005 0.000 1.051 106 E CA 0.074 56.485 56.400 0.018 0.000 0.884 106 E CB 0.591 30.313 29.700 0.037 0.000 1.006 106 E HN 0.150 nan 8.360 nan 0.000 0.417 107 N N 2.389 121.087 118.700 -0.003 0.000 2.621 107 N HA 0.190 4.930 4.740 -0.000 0.000 0.237 107 N C -0.852 174.644 175.510 -0.023 0.000 0.997 107 N CA -0.604 52.434 53.050 -0.021 0.000 0.918 107 N CB 0.286 38.776 38.487 0.004 0.000 1.122 107 N HN 0.302 nan 8.380 nan 0.000 0.510 108 I N 3.434 123.959 120.570 -0.074 0.000 3.017 108 I HA -0.084 4.086 4.170 -0.000 0.000 0.310 108 I C -1.875 174.205 176.117 -0.061 0.000 1.220 108 I CA -0.788 60.458 61.300 -0.089 0.000 1.450 108 I CB -0.122 37.705 38.000 -0.288 0.000 1.317 108 I HN 0.424 nan 8.210 nan 0.000 0.570 109 P HA 0.244 nan 4.420 nan 0.000 0.247 109 P C -0.796 176.460 177.300 -0.074 0.000 1.756 109 P CA -0.514 62.587 63.100 0.001 0.000 1.117 109 P CB 0.167 31.874 31.700 0.012 0.000 1.869 110 L N 2.485 123.617 121.223 -0.151 0.000 2.516 110 L HA 0.065 4.405 4.340 -0.000 0.000 0.288 110 L C 1.025 177.647 176.870 -0.414 0.000 1.246 110 L CA 1.196 55.775 54.840 -0.435 0.000 0.844 110 L CB -0.250 41.348 42.059 -0.769 0.000 1.106 110 L HN 0.261 nan 8.230 nan 0.000 0.509 111 K N 2.323 122.319 120.400 -0.673 0.000 2.501 111 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 111 K C -1.553 174.611 176.600 -0.727 0.000 0.934 111 K CA -0.557 55.462 56.287 -0.447 0.000 0.797 111 K CB 2.016 34.373 32.500 -0.240 0.000 1.270 111 K HN 0.126 nan 8.250 nan 0.000 0.431 112 F N 0.415 120.297 119.950 -0.114 0.000 2.532 112 F HA 0.622 5.149 4.527 -0.000 0.000 0.321 112 F C 0.393 176.097 175.800 -0.159 0.000 1.089 112 F CA -0.708 57.200 58.000 -0.153 0.000 0.926 112 F CB 2.350 41.253 39.000 -0.162 0.000 1.168 112 F HN 0.434 nan 8.300 nan 0.000 0.459 113 S N 0.530 116.207 115.700 -0.038 0.000 2.578 113 S HA 0.267 4.737 4.470 -0.000 0.000 0.272 113 S C -0.039 174.440 174.600 -0.202 0.000 1.145 113 S CA -0.649 57.485 58.200 -0.110 0.000 0.835 113 S CB 1.315 64.466 63.200 -0.083 0.000 1.104 113 S HN 0.738 nan 8.310 nan 0.000 0.458 114 E N 0.695 120.758 120.200 -0.229 0.000 2.347 114 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 114 E C -0.351 176.150 176.600 -0.165 0.000 1.008 114 E CA 0.396 56.628 56.400 -0.280 0.000 0.852 114 E CB 0.123 29.709 29.700 -0.190 0.000 0.783 114 E HN 0.460 nan 8.360 nan 0.000 0.505 115 D N 0.572 120.912 120.400 -0.101 0.000 2.522 115 D HA 0.017 4.657 4.640 -0.000 0.000 0.218 115 D C -0.032 176.305 176.300 0.061 0.000 1.149 115 D CA -0.370 53.608 54.000 -0.036 0.000 0.981 115 D CB 0.012 40.813 40.800 0.001 0.000 1.041 115 D HN 0.154 nan 8.370 nan 0.000 0.518 116 c N 2.081 120.678 118.600 -0.006 0.000 3.512 116 c HA 0.403 4.973 4.570 -0.000 0.000 0.276 116 c C 0.784 174.873 174.090 -0.002 0.000 1.592 116 c CA -0.666 55.711 56.329 0.081 0.000 1.803 116 c CB -1.347 41.145 42.510 -0.029 0.000 2.996 116 c HN 0.411 nan 8.230 nan 0.000 0.590 117 L N 2.512 123.498 121.223 -0.396 0.000 2.384 117 L HA 0.370 4.710 4.340 -0.000 0.000 0.258 117 L C -0.842 175.276 176.870 -1.253 0.000 1.266 117 L CA 0.575 54.936 54.840 -0.798 0.000 1.162 117 L CB -0.800 40.669 42.059 -0.982 0.000 1.375 117 L HN 0.403 nan 8.230 nan 0.000 0.420 118 Y N 1.577 121.755 120.300 -0.203 0.000 2.609 118 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 118 Y C -0.184 175.828 175.900 0.188 0.000 1.058 118 Y CA -1.340 56.724 58.100 -0.059 0.000 1.055 118 Y CB 1.887 40.288 38.460 -0.097 0.000 1.292 118 Y HN 0.136 nan 8.280 nan 0.000 0.476 119 L N -0.281 121.089 121.223 0.245 0.000 2.350 119 L HA 0.762 5.102 4.340 -0.000 0.000 0.260 119 L C -1.345 175.565 176.870 0.066 0.000 1.015 119 L CA -1.177 53.748 54.840 0.141 0.000 0.821 119 L CB 1.674 43.731 42.059 -0.003 0.000 1.370 119 L HN 0.406 nan 8.230 nan 0.000 0.416 120 N N 1.546 120.306 118.700 0.101 0.000 2.362 120 N HA 0.704 5.444 4.740 -0.000 0.000 0.298 120 N C -1.164 174.338 175.510 -0.013 0.000 1.048 120 N CA -0.168 52.902 53.050 0.034 0.000 0.858 120 N CB 2.422 40.996 38.487 0.145 0.000 1.218 120 N HN 0.674 nan 8.380 nan 0.000 0.488 121 I N 2.008 122.483 120.570 -0.159 0.000 2.433 121 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 121 I C -1.076 174.932 176.117 -0.182 0.000 1.001 121 I CA -0.754 60.490 61.300 -0.094 0.000 1.119 121 I CB 1.084 38.946 38.000 -0.231 0.000 1.289 121 I HN 0.329 nan 8.210 nan 0.000 0.438 122 Y N 3.529 123.916 120.300 0.145 0.000 2.376 122 Y HA 0.438 4.988 4.550 -0.000 0.000 0.326 122 Y C 0.248 176.239 175.900 0.152 0.000 0.970 122 Y CA -0.750 57.435 58.100 0.141 0.000 1.248 122 Y CB 1.990 40.508 38.460 0.097 0.000 1.117 122 Y HN 0.374 nan 8.280 nan 0.000 0.476 123 T N 4.843 119.579 114.554 0.304 0.000 2.841 123 T HA 0.378 4.728 4.350 -0.000 0.000 0.285 123 T C -2.251 172.581 174.700 0.220 0.000 0.991 123 T CA -2.353 59.905 62.100 0.263 0.000 0.966 123 T CB 1.546 70.599 68.868 0.309 0.000 0.962 123 T HN 0.354 nan 8.240 nan 0.000 0.438 124 P HA 0.273 nan 4.420 nan 0.000 0.257 124 P C 0.492 177.874 177.300 0.137 0.000 1.241 124 P CA -0.106 63.069 63.100 0.126 0.000 0.816 124 P CB 0.064 31.800 31.700 0.059 0.000 1.150 125 A N 1.146 124.054 122.820 0.147 0.000 2.492 125 A HA 0.026 4.346 4.320 -0.000 0.000 0.236 125 A C 0.388 178.061 177.584 0.147 0.000 1.078 125 A CA 0.220 52.336 52.037 0.131 0.000 0.773 125 A CB -0.410 18.668 19.000 0.129 0.000 1.023 125 A HN 0.034 nan 8.150 nan 0.000 0.504 126 D N 1.588 122.057 120.400 0.116 0.000 2.365 126 D HA 0.232 4.872 4.640 -0.000 0.000 0.237 126 D C 0.984 177.350 176.300 0.111 0.000 1.190 126 D CA -0.151 53.919 54.000 0.117 0.000 0.867 126 D CB 0.393 41.239 40.800 0.078 0.000 1.050 126 D HN 0.453 nan 8.370 nan 0.000 0.491 127 L N 2.768 124.081 121.223 0.149 0.000 2.447 127 L HA -0.131 4.209 4.340 -0.000 0.000 0.225 127 L C 1.995 178.905 176.870 0.067 0.000 1.148 127 L CA 0.748 55.653 54.840 0.107 0.000 0.808 127 L CB -0.288 41.860 42.059 0.148 0.000 0.928 127 L HN 0.352 nan 8.230 nan 0.000 0.448 128 T N -1.063 113.535 114.554 0.073 0.000 3.067 128 T HA 0.034 4.384 4.350 -0.000 0.000 0.257 128 T C 0.970 175.687 174.700 0.028 0.000 1.105 128 T CA 0.629 62.757 62.100 0.047 0.000 1.104 128 T CB 0.157 69.053 68.868 0.047 0.000 0.925 128 T HN 0.308 nan 8.240 nan 0.000 0.498 129 K N 0.619 121.038 120.400 0.032 0.000 2.380 129 K HA 0.506 4.826 4.320 -0.000 0.000 0.243 129 K C -0.198 176.411 176.600 0.015 0.000 1.071 129 K CA -1.013 55.287 56.287 0.022 0.000 0.942 129 K CB 0.814 33.331 32.500 0.028 0.000 1.324 129 K HN -0.260 nan 8.250 nan 0.000 0.517 130 R N 1.252 121.759 120.500 0.011 0.000 3.070 130 R HA 0.206 4.546 4.340 -0.000 0.000 0.252 130 R C -0.128 176.182 176.300 0.017 0.000 1.370 130 R CA -0.354 55.750 56.100 0.006 0.000 1.482 130 R CB 0.258 30.557 30.300 -0.001 0.000 1.220 130 R HN 0.735 nan 8.270 nan 0.000 0.622 131 G N 1.026 109.844 108.800 0.029 0.000 2.380 131 G HA2 0.040 4.000 3.960 -0.000 0.000 0.242 131 G HA3 0.040 4.000 3.960 -0.000 0.000 0.242 131 G C 0.265 175.189 174.900 0.039 0.000 1.298 131 G CA -0.429 44.697 45.100 0.044 0.000 0.878 131 G HN 0.452 nan 8.290 nan 0.000 0.542 132 R N 1.951 122.474 120.500 0.038 0.000 2.711 132 R HA 0.171 4.511 4.340 -0.000 0.000 0.350 132 R C -0.144 176.178 176.300 0.037 0.000 1.146 132 R CA -0.402 55.717 56.100 0.031 0.000 1.190 132 R CB 0.463 30.771 30.300 0.014 0.000 1.312 132 R HN 0.376 nan 8.270 nan 0.000 0.635 133 L N 2.607 123.863 121.223 0.055 0.000 2.371 133 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 133 L C -1.811 175.097 176.870 0.063 0.000 1.124 133 L CA -2.007 52.868 54.840 0.059 0.000 0.816 133 L CB 0.400 42.503 42.059 0.074 0.000 1.129 133 L HN -0.102 nan 8.230 nan 0.000 0.448 134 P HA 0.042 nan 4.420 nan 0.000 0.269 134 P C -0.770 176.579 177.300 0.080 0.000 1.209 134 P CA -0.120 63.014 63.100 0.057 0.000 0.776 134 P CB 0.998 32.718 31.700 0.033 0.000 0.876 135 V N 4.514 124.488 119.914 0.100 0.000 2.435 135 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 135 V C 0.584 176.750 176.094 0.120 0.000 1.030 135 V CA -0.366 62.008 62.300 0.123 0.000 0.881 135 V CB 1.163 33.070 31.823 0.140 0.000 0.983 135 V HN 0.486 nan 8.190 nan 0.000 0.445 136 M N 5.389 125.075 119.600 0.143 0.000 2.134 136 M HA 0.484 4.964 4.480 -0.000 0.000 0.310 136 M C -0.815 175.718 176.300 0.388 0.000 0.966 136 M CA -0.756 54.637 55.300 0.156 0.000 0.922 136 M CB 1.968 34.543 32.600 -0.041 0.000 1.537 136 M HN 0.565 nan 8.290 nan 0.000 0.424 137 V N 0.948 121.111 119.914 0.416 0.000 2.347 137 V HA 0.494 4.614 4.120 -0.000 0.000 0.280 137 V C -0.808 175.535 176.094 0.415 0.000 1.021 137 V CA -0.539 61.980 62.300 0.365 0.000 0.847 137 V CB 1.288 33.204 31.823 0.154 0.000 0.990 137 V HN 0.998 nan 8.190 nan 0.000 0.444 138 W N 6.903 128.232 121.300 0.048 0.000 2.322 138 W HA 0.635 5.295 4.660 0.000 0.000 0.307 138 W C -1.319 175.004 176.519 -0.327 0.000 1.220 138 W CA -0.985 56.071 57.345 -0.482 0.000 1.210 138 W CB 1.382 30.509 29.460 -0.555 0.000 1.223 138 W HN 0.599 nan 8.180 nan 0.000 0.511 139 I N 8.084 127.968 120.570 -1.142 0.000 2.359 139 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 139 I C 1.057 176.426 176.117 -1.247 0.000 1.018 139 I CA -0.794 59.963 61.300 -0.907 0.000 1.173 139 I CB 0.729 38.321 38.000 -0.679 0.000 1.326 139 I HN 0.403 nan 8.210 nan 0.000 0.462 140 H N 4.756 123.326 119.070 -0.834 0.000 2.852 140 H HA 0.307 4.863 4.556 0.000 0.000 0.362 140 H C 0.008 175.157 175.328 -0.299 0.000 1.122 140 H CA -0.323 55.338 56.048 -0.646 0.000 1.419 140 H CB 0.989 30.585 29.762 -0.276 0.000 1.401 140 H HN 0.621 nan 8.280 nan 0.000 0.609 141 G N -1.083 107.698 108.800 -0.033 0.000 2.568 141 G HA2 0.474 4.434 3.960 -0.000 0.000 0.293 141 G HA3 0.474 4.434 3.960 -0.000 0.000 0.293 141 G C 0.303 175.276 174.900 0.121 0.000 1.347 141 G CA -0.733 44.358 45.100 -0.015 0.000 1.039 141 G HN 1.190 nan 8.290 nan 0.000 0.523 142 G N -2.648 106.180 108.800 0.047 0.000 2.223 142 G HA2 0.408 4.368 3.960 -0.000 0.000 0.200 142 G HA3 0.408 4.368 3.960 -0.000 0.000 0.200 142 G C 1.026 175.973 174.900 0.079 0.000 1.061 142 G CA 0.693 45.818 45.100 0.041 0.000 0.790 142 G HN 2.313 nan 8.290 nan 0.000 0.498 143 G N -0.006 108.843 108.800 0.082 0.000 2.212 143 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.267 143 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.267 143 G C 1.224 176.140 174.900 0.026 0.000 1.002 143 G CA 0.888 46.051 45.100 0.105 0.000 0.729 143 G HN 1.814 nan 8.290 nan 0.000 0.517 144 L N -3.515 117.719 121.223 0.018 0.000 4.625 144 L HA -0.290 4.050 4.340 -0.000 0.000 0.428 144 L C 2.059 178.971 176.870 0.070 0.000 1.129 144 L CA 1.646 56.486 54.840 0.000 0.000 0.978 144 L CB -1.531 40.235 42.059 -0.488 0.000 2.043 144 L HN 0.431 nan 8.230 nan 0.000 0.847 145 M N -1.215 118.436 119.600 0.085 0.000 2.653 145 M HA 0.313 4.793 4.480 -0.000 0.000 0.259 145 M C 0.856 177.196 176.300 0.067 0.000 1.244 145 M CA 1.288 56.640 55.300 0.088 0.000 1.163 145 M CB 0.478 33.134 32.600 0.094 0.000 1.309 145 M HN 0.251 nan 8.290 nan 0.000 0.509 146 V N -2.572 117.373 119.914 0.053 0.000 3.167 146 V HA 1.044 5.164 4.120 -0.000 0.000 0.310 146 V C -0.312 175.781 176.094 -0.000 0.000 1.207 146 V CA -0.171 62.133 62.300 0.008 0.000 1.059 146 V CB 1.351 33.163 31.823 -0.019 0.000 1.079 146 V HN 0.543 nan 8.190 nan 0.000 0.446 147 G N -1.077 107.655 108.800 -0.113 0.000 2.392 147 G HA2 0.569 4.529 3.960 -0.000 0.000 0.677 147 G HA3 0.569 4.529 3.960 -0.000 0.000 0.677 147 G C -0.314 174.170 174.900 -0.693 0.000 1.334 147 G CA -0.064 44.797 45.100 -0.399 0.000 0.961 147 G HN 2.587 nan 8.290 nan 0.000 0.616 148 G N -1.950 106.245 108.800 -1.009 0.000 2.646 148 G HA2 0.799 4.759 3.960 -0.000 0.000 0.291 148 G HA3 0.799 4.759 3.960 -0.000 0.000 0.291 148 G C 0.504 175.321 174.900 -0.138 0.000 1.445 148 G CA 1.021 45.815 45.100 -0.510 0.000 0.814 148 G HN 2.014 nan 8.290 nan 0.000 0.495 149 A N -0.131 122.774 122.820 0.141 0.000 2.021 149 A HA 0.272 4.592 4.320 -0.000 0.000 0.216 149 A C 2.330 180.099 177.584 0.307 0.000 1.163 149 A CA 2.127 54.372 52.037 0.348 0.000 0.676 149 A CB -0.313 18.878 19.000 0.318 0.000 0.818 149 A HN 0.733 nan 8.150 nan 0.000 0.453 150 S N 0.148 115.888 115.700 0.067 0.000 2.423 150 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 150 S C 2.067 176.498 174.600 -0.281 0.000 1.014 150 S CA 1.670 59.772 58.200 -0.163 0.000 0.965 150 S CB -0.546 62.370 63.200 -0.473 0.000 0.785 150 S HN 0.878 nan 8.310 nan 0.000 0.495 151 T N -0.653 113.745 114.554 -0.259 0.000 3.098 151 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 151 T C 0.065 174.409 174.700 -0.593 0.000 1.145 151 T CA 0.469 62.292 62.100 -0.461 0.000 1.092 151 T CB -0.483 68.048 68.868 -0.562 0.000 0.908 151 T HN 0.279 nan 8.240 nan 0.000 0.526 152 Y N 0.736 120.973 120.300 -0.105 0.000 2.409 152 Y HA 0.630 5.180 4.550 0.000 0.000 0.339 152 Y C -0.180 175.618 175.900 -0.170 0.000 1.033 152 Y CA -2.045 55.950 58.100 -0.174 0.000 1.094 152 Y CB 1.317 39.642 38.460 -0.226 0.000 1.210 152 Y HN -0.001 nan 8.280 nan 0.000 0.456 153 D N 1.274 121.587 120.400 -0.144 0.000 2.471 153 D HA 0.275 4.915 4.640 -0.000 0.000 0.245 153 D C 0.560 176.573 176.300 -0.479 0.000 1.116 153 D CA -0.369 53.477 54.000 -0.256 0.000 0.853 153 D CB 1.665 42.389 40.800 -0.126 0.000 1.123 153 D HN 0.854 nan 8.370 nan 0.000 0.540 154 G N 3.222 111.430 108.800 -0.986 0.000 3.088 154 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.212 154 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.212 154 G C 1.302 175.827 174.900 -0.624 0.000 1.173 154 G CA -0.182 44.465 45.100 -0.755 0.000 0.779 154 G HN 0.510 nan 8.290 nan 0.000 0.540 155 L N 0.498 121.364 121.223 -0.596 0.000 2.265 155 L HA 0.014 4.354 4.340 -0.000 0.000 0.215 155 L C 2.431 179.212 176.870 -0.148 0.000 1.117 155 L CA 1.921 56.669 54.840 -0.152 0.000 0.782 155 L CB -0.393 41.681 42.059 0.025 0.000 0.914 155 L HN 0.312 nan 8.230 nan 0.000 0.441 156 A N -0.855 121.843 122.820 -0.204 0.000 1.942 156 A HA -0.059 4.261 4.320 -0.000 0.000 0.209 156 A C 2.000 179.421 177.584 -0.271 0.000 1.214 156 A CA 0.540 52.424 52.037 -0.255 0.000 0.686 156 A CB -0.421 18.411 19.000 -0.279 0.000 0.871 156 A HN 0.356 nan 8.150 nan 0.000 0.460 157 L N 1.120 122.213 121.223 -0.217 0.000 2.056 157 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 157 L C 2.632 179.450 176.870 -0.086 0.000 1.078 157 L CA 2.848 57.605 54.840 -0.138 0.000 0.749 157 L CB -0.683 41.324 42.059 -0.086 0.000 0.901 157 L HN 0.473 nan 8.230 nan 0.000 0.433 158 S N -0.559 115.091 115.700 -0.084 0.000 2.368 158 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 158 S C 2.104 176.642 174.600 -0.105 0.000 1.029 158 S CA 0.853 59.035 58.200 -0.031 0.000 0.988 158 S CB -0.964 62.267 63.200 0.052 0.000 0.838 158 S HN 0.508 nan 8.310 nan 0.000 0.462 159 A N 1.618 124.297 122.820 -0.236 0.000 1.872 159 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 159 A C 2.057 179.232 177.584 -0.681 0.000 1.187 159 A CA 1.577 53.278 52.037 -0.559 0.000 0.614 159 A CB -1.155 17.326 19.000 -0.864 0.000 0.826 159 A HN 0.629 nan 8.150 nan 0.000 0.442 160 H N -0.449 118.275 119.070 -0.578 0.000 2.357 160 H HA 0.031 4.587 4.556 -0.000 0.000 0.301 160 H C 1.377 176.664 175.328 -0.067 0.000 1.082 160 H CA 1.634 57.539 56.048 -0.237 0.000 1.342 160 H CB 0.241 29.867 29.762 -0.228 0.000 1.389 160 H HN 0.370 nan 8.280 nan 0.000 0.511 161 E N -0.205 120.016 120.200 0.036 0.000 2.498 161 E HA 0.036 4.386 4.350 -0.000 0.000 0.203 161 E C -0.286 176.331 176.600 0.028 0.000 1.013 161 E CA -0.116 56.308 56.400 0.041 0.000 0.927 161 E CB 0.039 29.766 29.700 0.045 0.000 1.012 161 E HN 0.436 nan 8.360 nan 0.000 0.482 162 N N 0.628 119.332 118.700 0.006 0.000 2.746 162 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 162 N C -0.599 174.934 175.510 0.039 0.000 1.055 162 N CA 0.441 53.505 53.050 0.023 0.000 0.699 162 N CB -0.900 37.609 38.487 0.037 0.000 0.919 162 N HN 0.027 nan 8.380 nan 0.000 0.548 163 V N -2.949 116.991 119.914 0.043 0.000 3.141 163 V HA 0.777 4.897 4.120 -0.000 0.000 0.312 163 V C 0.341 176.492 176.094 0.095 0.000 1.157 163 V CA -0.889 61.449 62.300 0.063 0.000 1.041 163 V CB 2.146 33.999 31.823 0.051 0.000 1.071 163 V HN -0.113 nan 8.190 nan 0.000 0.441 164 V N 1.808 121.794 119.914 0.119 0.000 2.407 164 V HA 0.518 4.638 4.120 -0.000 0.000 0.278 164 V C -0.073 176.131 176.094 0.183 0.000 1.037 164 V CA -0.312 62.086 62.300 0.163 0.000 0.900 164 V CB 1.377 33.299 31.823 0.166 0.000 0.983 164 V HN 0.724 nan 8.190 nan 0.000 0.459 165 V N 5.939 125.996 119.914 0.238 0.000 2.417 165 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 165 V C -0.285 176.029 176.094 0.367 0.000 1.024 165 V CA -0.495 61.975 62.300 0.284 0.000 0.861 165 V CB 1.949 33.894 31.823 0.203 0.000 0.985 165 V HN 0.610 nan 8.190 nan 0.000 0.436 166 V N 3.908 124.023 119.914 0.334 0.000 2.444 166 V HA 0.502 4.622 4.120 -0.000 0.000 0.294 166 V C 0.172 176.451 176.094 0.307 0.000 1.022 166 V CA -0.563 61.908 62.300 0.286 0.000 0.850 166 V CB 2.123 34.060 31.823 0.190 0.000 0.992 166 V HN 0.977 nan 8.190 nan 0.000 0.426 167 T N 3.568 118.318 114.554 0.327 0.000 2.749 167 T HA 0.778 5.128 4.350 -0.000 0.000 0.287 167 T C -0.352 174.489 174.700 0.236 0.000 0.970 167 T CA -0.467 61.832 62.100 0.332 0.000 0.980 167 T CB 1.049 70.165 68.868 0.413 0.000 0.924 167 T HN 0.645 nan 8.240 nan 0.000 0.456 168 I N 0.432 121.105 120.570 0.171 0.000 2.707 168 I HA 0.630 4.800 4.170 -0.000 0.000 0.309 168 I C -0.449 175.823 176.117 0.259 0.000 1.001 168 I CA -1.214 60.170 61.300 0.140 0.000 1.129 168 I CB 1.704 39.681 38.000 -0.039 0.000 1.308 168 I HN 0.534 nan 8.210 nan 0.000 0.466 169 Q N 2.875 122.877 119.800 0.337 0.000 2.348 169 Q HA 0.563 4.903 4.340 -0.000 0.000 0.271 169 Q C -1.833 174.404 176.000 0.395 0.000 1.067 169 Q CA -0.807 55.192 55.803 0.327 0.000 0.839 169 Q CB 2.714 31.599 28.738 0.246 0.000 1.354 169 Q HN 0.740 nan 8.270 nan 0.000 0.447 170 Y N -2.591 117.806 120.300 0.161 0.000 2.552 170 Y HA 0.513 5.063 4.550 0.000 0.000 0.337 170 Y C -0.843 175.123 175.900 0.110 0.000 1.094 170 Y CA -1.429 56.746 58.100 0.125 0.000 1.028 170 Y CB 0.805 39.294 38.460 0.049 0.000 1.321 170 Y HN 0.421 nan 8.280 nan 0.000 0.456 171 R N 2.289 122.878 120.500 0.148 0.000 2.583 171 R HA 0.335 4.675 4.340 -0.000 0.000 0.274 171 R C -0.929 175.472 176.300 0.167 0.000 0.998 171 R CA 0.270 56.427 56.100 0.096 0.000 1.081 171 R CB 0.203 30.582 30.300 0.131 0.000 0.940 171 R HN 0.713 nan 8.270 nan 0.000 0.413 172 L N 1.231 122.561 121.223 0.178 0.000 2.286 172 L HA 0.504 4.844 4.340 -0.000 0.000 0.265 172 L C 1.220 178.355 176.870 0.442 0.000 1.012 172 L CA -0.269 54.751 54.840 0.301 0.000 0.818 172 L CB 1.707 43.830 42.059 0.107 0.000 1.337 172 L HN 0.898 nan 8.230 nan 0.000 0.438 173 G N 0.516 109.553 108.800 0.395 0.000 2.614 173 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.303 173 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.303 173 G C 0.840 175.951 174.900 0.352 0.000 1.270 173 G CA 0.597 45.863 45.100 0.276 0.000 0.988 173 G HN 0.636 nan 8.290 nan 0.000 0.551 174 I N -0.445 120.261 120.570 0.227 0.000 2.163 174 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 174 I C 2.818 179.194 176.117 0.431 0.000 1.085 174 I CA 2.243 63.660 61.300 0.194 0.000 1.347 174 I CB -0.329 37.577 38.000 -0.157 0.000 1.044 174 I HN 0.549 nan 8.210 nan 0.000 0.408 175 W N 0.752 122.238 121.300 0.309 0.000 2.342 175 W HA -0.122 4.538 4.660 -0.000 0.000 0.297 175 W C 2.384 179.065 176.519 0.270 0.000 1.213 175 W CA 1.371 58.825 57.345 0.182 0.000 1.251 175 W CB -0.850 28.615 29.460 0.008 0.000 1.136 175 W HN 0.246 nan 8.180 nan 0.000 0.526 176 G N -2.188 106.893 108.800 0.469 0.000 2.719 176 G HA2 0.002 3.962 3.960 -0.000 0.000 0.211 176 G HA3 0.002 3.962 3.960 -0.000 0.000 0.211 176 G C 0.679 175.243 174.900 -0.560 0.000 1.140 176 G CA 0.153 45.272 45.100 0.030 0.000 0.790 176 G HN 0.153 nan 8.290 nan 0.000 0.529 177 F N -0.870 119.269 119.950 0.316 0.000 2.859 177 F HA 0.400 4.927 4.527 -0.000 0.000 0.324 177 F C 0.026 175.875 175.800 0.082 0.000 1.158 177 F CA -1.525 56.520 58.000 0.075 0.000 1.147 177 F CB 0.357 39.339 39.000 -0.031 0.000 1.137 177 F HN -0.009 nan 8.300 nan 0.000 0.516 178 F N 2.278 122.371 119.950 0.239 0.000 2.541 178 F HA 0.433 4.960 4.527 -0.000 0.000 0.378 178 F C 0.342 176.165 175.800 0.038 0.000 1.068 178 F CA 0.121 58.164 58.000 0.073 0.000 1.199 178 F CB 0.465 39.383 39.000 -0.138 0.000 1.091 178 F HN -0.076 nan 8.300 nan 0.000 0.555 179 S N 3.590 118.854 115.700 -0.728 0.000 2.547 179 S HA 0.395 4.865 4.470 -0.000 0.000 0.281 179 S C 0.259 174.458 174.600 -0.669 0.000 1.118 179 S CA -0.071 57.786 58.200 -0.572 0.000 0.947 179 S CB 1.423 64.422 63.200 -0.335 0.000 1.053 179 S HN 0.804 nan 8.310 nan 0.000 0.482 180 T N 0.460 114.754 114.554 -0.434 0.000 3.134 180 T HA 0.411 4.761 4.350 -0.000 0.000 0.260 180 T C 1.332 175.947 174.700 -0.141 0.000 1.027 180 T CA 0.427 62.366 62.100 -0.269 0.000 0.913 180 T CB -0.155 68.647 68.868 -0.110 0.000 1.046 180 T HN 1.771 nan 8.240 nan 0.000 0.553 181 G N 2.279 110.987 108.800 -0.153 0.000 2.179 181 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.257 181 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.257 181 G C -0.309 174.554 174.900 -0.062 0.000 1.010 181 G CA 0.456 45.492 45.100 -0.106 0.000 0.736 181 G HN 1.002 nan 8.290 nan 0.000 0.513 182 D N -3.049 117.326 120.400 -0.042 0.000 2.838 182 D HA 0.334 4.974 4.640 -0.000 0.000 0.334 182 D C 1.219 177.496 176.300 -0.038 0.000 1.315 182 D CA -0.036 53.945 54.000 -0.031 0.000 0.917 182 D CB -0.427 40.373 40.800 0.000 0.000 1.435 182 D HN 0.147 nan 8.370 nan 0.000 0.517 183 E N -0.151 119.979 120.200 -0.118 0.000 2.265 183 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 183 E C 0.861 177.382 176.600 -0.132 0.000 0.996 183 E CA 1.289 57.598 56.400 -0.152 0.000 0.832 183 E CB -0.629 28.927 29.700 -0.239 0.000 0.756 183 E HN 0.542 nan 8.360 nan 0.000 0.491 184 H N 0.340 119.468 119.070 0.096 0.000 2.524 184 H HA 0.163 4.719 4.556 -0.000 0.000 0.282 184 H C 0.381 175.830 175.328 0.203 0.000 1.016 184 H CA 1.119 57.241 56.048 0.124 0.000 1.270 184 H CB 0.438 30.257 29.762 0.094 0.000 1.394 184 H HN 0.120 nan 8.280 nan 0.000 0.568 185 S N -0.277 115.609 115.700 0.311 0.000 2.891 185 S HA 0.159 4.629 4.470 -0.000 0.000 0.141 185 S C 0.824 175.574 174.600 0.249 0.000 0.993 185 S CA -0.583 57.902 58.200 0.475 0.000 1.051 185 S CB 0.085 63.534 63.200 0.416 0.000 1.657 185 S HN 0.174 nan 8.310 nan 0.000 0.482 186 R N 1.458 122.058 120.500 0.166 0.000 2.103 186 R HA 0.127 4.467 4.340 -0.000 0.000 0.242 186 R C 1.443 177.501 176.300 -0.402 0.000 1.142 186 R CA 1.511 57.531 56.100 -0.134 0.000 0.960 186 R CB -0.269 29.954 30.300 -0.129 0.000 0.858 186 R HN 0.891 nan 8.270 nan 0.000 0.439 187 G N -0.869 107.355 108.800 -0.959 0.000 2.422 187 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.607 187 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.607 187 G C -0.779 173.323 174.900 -1.330 0.000 1.270 187 G CA -0.418 44.022 45.100 -1.099 0.000 0.992 187 G HN 0.254 nan 8.290 nan 0.000 0.499 188 N N -1.062 117.180 118.700 -0.764 0.000 2.725 188 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 188 N C 1.169 176.387 175.510 -0.487 0.000 1.103 188 N CA 1.977 54.761 53.050 -0.443 0.000 0.707 188 N CB -1.573 36.852 38.487 -0.102 0.000 1.043 188 N HN 0.715 nan 8.380 nan 0.000 0.553 189 W N 0.482 121.620 121.300 -0.271 0.000 2.335 189 W HA -0.092 4.568 4.660 -0.000 0.000 0.311 189 W C 2.515 178.884 176.519 -0.249 0.000 1.213 189 W CA 0.678 57.919 57.345 -0.172 0.000 1.274 189 W CB -0.710 28.698 29.460 -0.085 0.000 1.148 189 W HN 0.293 nan 8.180 nan 0.000 0.498 190 G N 0.077 108.594 108.800 -0.472 0.000 2.469 190 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 190 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 190 G C 1.226 176.082 174.900 -0.074 0.000 1.150 190 G CA 1.487 46.414 45.100 -0.288 0.000 0.763 190 G HN 0.298 nan 8.290 nan 0.000 0.561 191 H N 0.148 119.173 119.070 -0.075 0.000 2.395 191 H HA 0.133 4.689 4.556 -0.000 0.000 0.299 191 H C 2.709 178.022 175.328 -0.024 0.000 1.070 191 H CA 0.624 56.642 56.048 -0.051 0.000 1.356 191 H CB -0.261 29.488 29.762 -0.020 0.000 1.401 191 H HN 0.273 nan 8.280 nan 0.000 0.524 192 L N 0.465 121.774 121.223 0.143 0.000 2.275 192 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 192 L C 1.708 178.680 176.870 0.170 0.000 1.119 192 L CA 0.785 55.715 54.840 0.150 0.000 0.790 192 L CB -0.115 42.066 42.059 0.203 0.000 0.919 192 L HN 0.105 nan 8.230 nan 0.000 0.443 193 D N -0.341 120.174 120.400 0.191 0.000 2.194 193 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 193 D C 2.248 178.647 176.300 0.165 0.000 0.964 193 D CA 0.882 55.054 54.000 0.287 0.000 0.846 193 D CB 0.036 41.041 40.800 0.342 0.000 0.962 193 D HN 0.388 nan 8.370 nan 0.000 0.490 194 Q N 0.198 120.027 119.800 0.049 0.000 2.083 194 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 194 Q C 2.362 178.312 176.000 -0.083 0.000 0.969 194 Q CA 0.707 56.454 55.803 -0.093 0.000 0.838 194 Q CB 0.105 28.748 28.738 -0.159 0.000 0.900 194 Q HN 0.107 nan 8.270 nan 0.000 0.436 195 V N 1.123 121.036 119.914 -0.002 0.000 2.332 195 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 195 V C 2.259 178.376 176.094 0.038 0.000 1.055 195 V CA 1.877 64.194 62.300 0.028 0.000 1.038 195 V CB -0.985 30.871 31.823 0.055 0.000 0.651 195 V HN 0.411 nan 8.190 nan 0.000 0.450 196 A N -0.137 122.727 122.820 0.074 0.000 1.933 196 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 196 A C 2.397 179.998 177.584 0.028 0.000 1.175 196 A CA 1.954 54.078 52.037 0.146 0.000 0.628 196 A CB -0.650 18.541 19.000 0.319 0.000 0.814 196 A HN 0.568 nan 8.150 nan 0.000 0.444 197 A N -0.295 122.289 122.820 -0.393 0.000 1.930 197 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 197 A C 2.122 179.632 177.584 -0.122 0.000 1.175 197 A CA 1.305 52.924 52.037 -0.697 0.000 0.627 197 A CB -0.526 17.805 19.000 -1.116 0.000 0.815 197 A HN 0.459 nan 8.150 nan 0.000 0.443 198 L N -0.987 120.196 121.223 -0.066 0.000 2.083 198 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 198 L C 2.851 179.770 176.870 0.082 0.000 1.083 198 L CA 1.221 56.084 54.840 0.038 0.000 0.752 198 L CB -0.442 41.657 42.059 0.067 0.000 0.899 198 L HN 0.366 nan 8.230 nan 0.000 0.433 199 R N -1.155 119.399 120.500 0.090 0.000 2.075 199 R HA -0.211 4.129 4.340 -0.000 0.000 0.232 199 R C 2.093 178.464 176.300 0.118 0.000 1.126 199 R CA 1.784 57.941 56.100 0.094 0.000 0.963 199 R CB -0.484 29.882 30.300 0.109 0.000 0.858 199 R HN 0.396 nan 8.270 nan 0.000 0.435 200 W N 1.128 122.451 121.300 0.038 0.000 2.358 200 W HA -0.202 4.458 4.660 0.000 0.000 0.303 200 W C 1.823 178.379 176.519 0.061 0.000 1.208 200 W CA 1.230 58.626 57.345 0.085 0.000 1.274 200 W CB -0.146 29.386 29.460 0.120 0.000 1.138 200 W HN -0.238 nan 8.180 nan 0.000 0.515 201 V N 0.907 120.992 119.914 0.285 0.000 2.343 201 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 201 V C 2.543 178.620 176.094 -0.029 0.000 1.051 201 V CA 2.004 64.405 62.300 0.167 0.000 1.036 201 V CB -1.035 30.906 31.823 0.196 0.000 0.654 201 V HN 0.209 nan 8.190 nan 0.000 0.451 202 Q N 0.106 119.896 119.800 -0.016 0.000 2.061 202 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 202 Q C 1.872 177.806 176.000 -0.112 0.000 0.984 202 Q CA 1.726 57.508 55.803 -0.035 0.000 0.846 202 Q CB -0.560 28.169 28.738 -0.014 0.000 0.902 202 Q HN 0.663 nan 8.270 nan 0.000 0.421 203 D N -0.451 119.831 120.400 -0.196 0.000 2.349 203 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 203 D C 0.828 176.901 176.300 -0.379 0.000 1.029 203 D CA 0.298 54.146 54.000 -0.253 0.000 0.879 203 D CB 0.169 40.823 40.800 -0.243 0.000 0.906 203 D HN 0.314 nan 8.370 nan 0.000 0.528 204 N N -0.351 118.053 118.700 -0.492 0.000 2.113 204 N HA -0.001 4.739 4.740 -0.000 0.000 0.236 204 N C 1.511 176.930 175.510 -0.153 0.000 1.263 204 N CA -0.238 52.504 53.050 -0.513 0.000 0.831 204 N CB 0.654 38.362 38.487 -1.299 0.000 1.259 204 N HN -0.043 nan 8.380 nan 0.000 0.469 205 I N 2.900 123.415 120.570 -0.092 0.000 2.399 205 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 205 I C 2.241 178.462 176.117 0.173 0.000 1.146 205 I CA 0.812 62.201 61.300 0.149 0.000 1.412 205 I CB -0.210 37.858 38.000 0.115 0.000 1.076 205 I HN 0.126 nan 8.210 nan 0.000 0.432 206 A N 0.126 122.976 122.820 0.050 0.000 1.940 206 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 206 A C 2.076 179.658 177.584 -0.004 0.000 1.176 206 A CA 1.905 53.955 52.037 0.022 0.000 0.631 206 A CB -0.798 18.187 19.000 -0.025 0.000 0.814 206 A HN 0.525 nan 8.150 nan 0.000 0.446 207 N N -0.909 117.755 118.700 -0.060 0.000 2.364 207 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 207 N C 0.300 175.579 175.510 -0.386 0.000 1.022 207 N CA 1.039 53.937 53.050 -0.254 0.000 0.883 207 N CB -0.330 37.907 38.487 -0.417 0.000 0.965 207 N HN 0.549 nan 8.380 nan 0.000 0.438 208 F N -0.490 119.428 119.950 -0.054 0.000 2.639 208 F HA 0.334 4.861 4.527 -0.000 0.000 0.300 208 F C 1.610 177.429 175.800 0.031 0.000 1.109 208 F CA -0.210 57.772 58.000 -0.030 0.000 1.335 208 F CB 0.085 39.059 39.000 -0.043 0.000 1.014 208 F HN -0.049 nan 8.300 nan 0.000 0.537 209 G N 0.412 109.291 108.800 0.130 0.000 2.143 209 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 209 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 209 G C 0.581 175.552 174.900 0.118 0.000 0.991 209 G CA -0.123 45.042 45.100 0.108 0.000 0.689 209 G HN 0.760 nan 8.290 nan 0.000 0.522 210 G N -0.802 108.082 108.800 0.141 0.000 2.437 210 G HA2 0.518 4.478 3.960 -0.000 0.000 0.319 210 G HA3 0.518 4.478 3.960 -0.000 0.000 0.319 210 G C -0.947 174.005 174.900 0.087 0.000 1.158 210 G CA 0.139 45.313 45.100 0.124 0.000 0.899 210 G HN 0.241 nan 8.290 nan 0.000 0.502 211 D N 1.137 121.583 120.400 0.077 0.000 2.427 211 D HA 0.313 4.953 4.640 -0.000 0.000 0.226 211 D C -1.179 175.167 176.300 0.076 0.000 1.076 211 D CA -2.412 51.621 54.000 0.054 0.000 0.849 211 D CB 2.011 42.830 40.800 0.032 0.000 1.052 211 D HN 0.050 nan 8.370 nan 0.000 0.515 212 P HA -0.024 nan 4.420 nan 0.000 0.228 212 P C 1.075 178.488 177.300 0.188 0.000 1.151 212 P CA 0.442 63.606 63.100 0.106 0.000 0.770 212 P CB 0.283 32.014 31.700 0.051 0.000 0.786 213 G N -0.963 107.879 108.800 0.070 0.000 2.985 213 G HA2 0.004 3.964 3.960 -0.000 0.000 0.209 213 G HA3 0.004 3.964 3.960 -0.000 0.000 0.209 213 G C 0.461 175.147 174.900 -0.356 0.000 1.165 213 G CA 0.143 45.180 45.100 -0.105 0.000 0.776 213 G HN 0.339 nan 8.290 nan 0.000 0.541 214 S N -0.010 115.717 115.700 0.045 0.000 2.356 214 S HA 0.473 4.943 4.470 -0.000 0.000 0.171 214 S C -0.992 173.784 174.600 0.294 0.000 1.399 214 S CA -0.415 57.874 58.200 0.148 0.000 1.225 214 S CB 0.491 63.693 63.200 0.004 0.000 1.271 214 S HN -0.038 nan 8.310 nan 0.000 0.427 215 V N 3.263 123.473 119.914 0.494 0.000 2.459 215 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 215 V C 0.123 176.322 176.094 0.175 0.000 1.029 215 V CA -0.466 61.963 62.300 0.214 0.000 0.874 215 V CB 1.995 33.892 31.823 0.124 0.000 0.985 215 V HN 0.664 nan 8.190 nan 0.000 0.438 216 T N 5.966 120.598 114.554 0.130 0.000 2.792 216 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 216 T C -0.243 174.523 174.700 0.109 0.000 0.990 216 T CA -0.212 61.949 62.100 0.101 0.000 0.960 216 T CB 1.011 69.898 68.868 0.031 0.000 0.939 216 T HN 0.629 nan 8.240 nan 0.000 0.439 217 I N 1.805 122.384 120.570 0.015 0.000 2.385 217 I HA 0.885 5.055 4.170 -0.000 0.000 0.294 217 I C -0.889 175.335 176.117 0.179 0.000 0.988 217 I CA -0.924 60.358 61.300 -0.029 0.000 1.265 217 I CB 0.878 38.575 38.000 -0.506 0.000 1.388 217 I HN 0.523 nan 8.210 nan 0.000 0.480 218 F N 3.160 123.063 119.950 -0.079 0.000 2.654 218 F HA 0.997 5.524 4.527 -0.000 0.000 0.308 218 F C -0.496 175.176 175.800 -0.214 0.000 1.108 218 F CA -1.121 56.867 58.000 -0.020 0.000 0.957 218 F CB 1.258 40.376 39.000 0.197 0.000 1.309 218 F HN 0.901 nan 8.300 nan 0.000 0.446 219 G N 1.459 109.989 108.800 -0.451 0.000 2.451 219 G HA2 0.537 4.497 3.960 -0.000 0.000 0.292 219 G HA3 0.537 4.497 3.960 -0.000 0.000 0.292 219 G C -2.371 172.216 174.900 -0.522 0.000 1.427 219 G CA -0.589 43.815 45.100 -1.160 0.000 0.792 219 G HN 1.127 nan 8.290 nan 0.000 0.498 220 E N -0.642 119.249 120.200 -0.515 0.000 2.336 220 E HA 0.825 5.175 4.350 -0.000 0.000 0.267 220 E C 0.636 177.085 176.600 -0.252 0.000 0.906 220 E CA 0.072 56.351 56.400 -0.202 0.000 0.781 220 E CB 1.759 31.480 29.700 0.035 0.000 1.261 220 E HN 1.072 nan 8.360 nan 0.000 0.436 221 S N 0.385 115.910 115.700 -0.292 0.000 4.059 221 S HA -0.353 4.117 4.470 -0.000 0.000 0.624 221 S C 1.484 175.991 174.600 -0.155 0.000 2.019 221 S CA 1.316 59.373 58.200 -0.240 0.000 4.197 221 S CB -1.830 61.258 63.200 -0.186 0.000 0.215 221 S HN 1.326 nan 8.310 nan 0.000 0.609 222 A N 1.127 123.884 122.820 -0.105 0.000 2.076 222 A HA 0.155 4.475 4.320 -0.000 0.000 0.220 222 A C 2.205 179.671 177.584 -0.197 0.000 1.160 222 A CA 2.394 54.360 52.037 -0.117 0.000 0.653 222 A CB -1.352 17.612 19.000 -0.060 0.000 0.801 222 A HN 1.286 nan 8.150 nan 0.000 0.455 223 G N -0.694 107.940 108.800 -0.276 0.000 2.396 223 G HA2 0.140 4.100 3.960 -0.000 0.000 0.214 223 G HA3 0.140 4.100 3.960 -0.000 0.000 0.214 223 G C 1.499 176.172 174.900 -0.378 0.000 1.166 223 G CA 1.032 45.869 45.100 -0.438 0.000 0.793 223 G HN 0.631 nan 8.290 nan 0.000 0.533 224 G N 1.168 109.789 108.800 -0.299 0.000 2.446 224 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 224 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 224 G C 1.807 176.606 174.900 -0.170 0.000 1.168 224 G CA 1.575 46.549 45.100 -0.210 0.000 0.771 224 G HN 0.641 nan 8.290 nan 0.000 0.551 225 Q N 0.141 119.844 119.800 -0.162 0.000 2.230 225 Q HA 0.132 4.472 4.340 -0.000 0.000 0.202 225 Q C 2.335 178.223 176.000 -0.187 0.000 0.963 225 Q CA 1.856 57.571 55.803 -0.147 0.000 0.866 225 Q CB -0.419 28.245 28.738 -0.123 0.000 0.931 225 Q HN 0.290 nan 8.270 nan 0.000 0.452 226 S N 0.081 115.658 115.700 -0.204 0.000 2.368 226 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 226 S C 1.891 176.298 174.600 -0.322 0.000 1.030 226 S CA 1.197 59.260 58.200 -0.228 0.000 0.999 226 S CB -0.330 62.702 63.200 -0.280 0.000 0.844 226 S HN 0.300 nan 8.310 nan 0.000 0.459 227 V N 0.901 120.623 119.914 -0.321 0.000 2.407 227 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 227 V C 2.517 178.394 176.094 -0.362 0.000 1.055 227 V CA 1.878 63.961 62.300 -0.362 0.000 1.049 227 V CB -0.725 30.930 31.823 -0.279 0.000 0.662 227 V HN 0.480 nan 8.190 nan 0.000 0.455 228 S N -0.406 115.132 115.700 -0.269 0.000 2.356 228 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 228 S C 1.889 176.293 174.600 -0.326 0.000 1.032 228 S CA 1.669 59.706 58.200 -0.270 0.000 1.005 228 S CB -0.290 62.831 63.200 -0.131 0.000 0.867 228 S HN 0.395 nan 8.310 nan 0.000 0.449 229 I N 1.841 122.213 120.570 -0.330 0.000 2.163 229 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 229 I C 2.146 178.064 176.117 -0.331 0.000 1.085 229 I CA 1.264 62.338 61.300 -0.377 0.000 1.347 229 I CB -0.577 37.103 38.000 -0.533 0.000 1.044 229 I HN 0.304 nan 8.210 nan 0.000 0.408 230 L N -0.993 120.041 121.223 -0.316 0.000 2.083 230 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 230 L C 2.407 179.275 176.870 -0.003 0.000 1.083 230 L CA 0.783 55.517 54.840 -0.177 0.000 0.752 230 L CB -0.579 41.335 42.059 -0.242 0.000 0.899 230 L HN 0.263 nan 8.230 nan 0.000 0.433 231 L N -0.361 120.800 121.223 -0.103 0.000 2.131 231 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 231 L C 1.983 178.839 176.870 -0.024 0.000 1.092 231 L CA 1.684 56.532 54.840 0.013 0.000 0.759 231 L CB -0.152 41.724 42.059 -0.305 0.000 0.903 231 L HN 0.162 nan 8.230 nan 0.000 0.435 232 L N -1.686 119.415 121.223 -0.203 0.000 2.592 232 L HA 0.160 4.500 4.340 -0.000 0.000 0.227 232 L C 1.033 177.825 176.870 -0.129 0.000 1.127 232 L CA -0.101 54.573 54.840 -0.276 0.000 0.884 232 L CB -0.206 41.585 42.059 -0.447 0.000 1.065 232 L HN 0.088 nan 8.230 nan 0.000 0.457 233 S N 0.229 115.877 115.700 -0.087 0.000 2.537 233 S HA 0.268 4.738 4.470 -0.000 0.000 0.275 233 S C -1.618 172.969 174.600 -0.022 0.000 1.272 233 S CA -1.324 56.837 58.200 -0.064 0.000 1.050 233 S CB 1.202 64.357 63.200 -0.075 0.000 0.961 233 S HN -0.095 nan 8.310 nan 0.000 0.496 234 P HA -0.002 nan 4.420 nan 0.000 0.226 234 P C 0.658 177.947 177.300 -0.018 0.000 1.153 234 P CA 0.546 63.638 63.100 -0.012 0.000 0.777 234 P CB -0.071 31.622 31.700 -0.011 0.000 0.794 235 L N -3.287 117.927 121.223 -0.015 0.000 2.611 235 L HA 0.289 4.629 4.340 -0.000 0.000 0.229 235 L C 1.059 177.922 176.870 -0.012 0.000 1.137 235 L CA 0.890 55.724 54.840 -0.009 0.000 0.901 235 L CB -2.035 40.028 42.059 0.005 0.000 1.098 235 L HN -0.157 nan 8.230 nan 0.000 0.456 236 T N -4.596 109.942 114.554 -0.027 0.000 3.092 236 T HA 0.211 4.561 4.350 -0.000 0.000 0.258 236 T C 0.732 175.306 174.700 -0.209 0.000 1.031 236 T CA -0.525 61.545 62.100 -0.051 0.000 0.925 236 T CB -0.201 68.720 68.868 0.089 0.000 1.036 236 T HN 0.102 nan 8.240 nan 0.000 0.544 237 K N 3.083 123.393 120.400 -0.151 0.000 2.440 237 K HA 0.003 4.323 4.320 -0.000 0.000 0.275 237 K C 0.524 177.014 176.600 -0.183 0.000 1.082 237 K CA 0.485 56.671 56.287 -0.168 0.000 1.135 237 K CB -0.552 31.892 32.500 -0.093 0.000 0.864 237 K HN 0.237 nan 8.250 nan 0.000 0.479 238 N N 2.360 120.911 118.700 -0.249 0.000 2.909 238 N HA -0.231 4.509 4.740 -0.000 0.000 0.242 238 N C 0.256 175.623 175.510 -0.239 0.000 0.975 238 N CA 1.267 54.205 53.050 -0.187 0.000 0.921 238 N CB -1.201 37.244 38.487 -0.069 0.000 1.112 238 N HN 0.530 nan 8.380 nan 0.000 0.581 239 L N -0.805 120.209 121.223 -0.350 0.000 2.341 239 L HA 0.137 4.477 4.340 -0.000 0.000 0.214 239 L C 0.723 177.471 176.870 -0.203 0.000 1.115 239 L CA 0.814 55.541 54.840 -0.189 0.000 0.820 239 L CB -0.141 41.909 42.059 -0.014 0.000 0.944 239 L HN 0.201 nan 8.230 nan 0.000 0.452 240 F N -4.584 115.114 119.950 -0.421 0.000 2.745 240 F HA 0.448 4.975 4.527 0.000 0.000 0.316 240 F C 0.432 175.756 175.800 -0.793 0.000 1.155 240 F CA -1.024 56.623 58.000 -0.587 0.000 0.937 240 F CB 0.792 39.646 39.000 -0.244 0.000 1.361 240 F HN -0.167 nan 8.300 nan 0.000 0.472 241 H N -0.679 118.494 119.070 0.172 0.000 3.233 241 H HA 0.455 5.011 4.556 -0.000 0.000 0.263 241 H C -0.527 174.849 175.328 0.081 0.000 1.168 241 H CA -0.167 55.908 56.048 0.045 0.000 1.159 241 H CB 0.770 30.523 29.762 -0.014 0.000 1.593 241 H HN 0.538 nan 8.280 nan 0.000 0.580 242 R N 0.264 120.909 120.500 0.241 0.000 2.692 242 R HA 0.745 5.085 4.340 -0.000 0.000 0.269 242 R C -1.429 175.013 176.300 0.237 0.000 1.030 242 R CA -0.796 55.397 56.100 0.155 0.000 0.882 242 R CB 2.242 32.456 30.300 -0.142 0.000 1.250 242 R HN 0.097 nan 8.270 nan 0.000 0.465 243 A N 1.687 124.696 122.820 0.315 0.000 2.515 243 A HA 0.801 5.121 4.320 -0.000 0.000 0.298 243 A C -1.252 176.547 177.584 0.359 0.000 1.059 243 A CA -0.713 51.437 52.037 0.187 0.000 0.698 243 A CB 1.467 20.399 19.000 -0.114 0.000 1.289 243 A HN 0.599 nan 8.150 nan 0.000 0.404 244 I N 1.496 122.198 120.570 0.221 0.000 2.500 244 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 244 I C -0.308 175.890 176.117 0.135 0.000 1.063 244 I CA -0.229 61.138 61.300 0.113 0.000 1.062 244 I CB 2.213 40.188 38.000 -0.041 0.000 1.223 244 I HN 0.490 nan 8.210 nan 0.000 0.435 245 S N 5.568 121.328 115.700 0.099 0.000 2.433 245 S HA 0.388 4.858 4.470 -0.000 0.000 0.310 245 S C -0.474 174.105 174.600 -0.036 0.000 1.097 245 S CA -0.682 57.531 58.200 0.023 0.000 1.103 245 S CB 1.027 64.255 63.200 0.047 0.000 0.992 245 S HN 0.462 nan 8.310 nan 0.000 0.469 246 E N 1.700 121.894 120.200 -0.010 0.000 2.141 246 E HA 0.350 4.700 4.350 -0.000 0.000 0.259 246 E C -0.546 175.950 176.600 -0.173 0.000 0.883 246 E CA -0.639 55.773 56.400 0.020 0.000 0.744 246 E CB 1.260 31.111 29.700 0.253 0.000 1.150 246 E HN 0.598 nan 8.360 nan 0.000 0.420 247 S N 1.557 117.071 115.700 -0.310 0.000 3.706 247 S HA -0.131 4.339 4.470 -0.000 0.000 0.363 247 S C 0.067 174.424 174.600 -0.405 0.000 0.999 247 S CA 0.623 58.437 58.200 -0.644 0.000 1.143 247 S CB -1.080 61.586 63.200 -0.891 0.000 0.902 247 S HN 0.955 nan 8.310 nan 0.000 0.476 248 G N -0.794 107.900 108.800 -0.177 0.000 2.219 248 G HA2 0.522 4.482 3.960 -0.000 0.000 0.304 248 G HA3 0.522 4.482 3.960 -0.000 0.000 0.304 248 G C -0.899 173.957 174.900 -0.073 0.000 1.712 248 G CA 0.104 45.156 45.100 -0.081 0.000 0.905 248 G HN 1.444 nan 8.290 nan 0.000 0.706 249 V N -0.517 119.368 119.914 -0.048 0.000 3.181 249 V HA 0.910 5.030 4.120 -0.000 0.000 0.308 249 V C 1.360 177.397 176.094 -0.095 0.000 1.214 249 V CA -0.046 62.221 62.300 -0.056 0.000 1.053 249 V CB 1.192 32.988 31.823 -0.045 0.000 1.069 249 V HN 2.120 nan 8.190 nan 0.000 0.441 250 A N 0.173 122.913 122.820 -0.132 0.000 2.139 250 A HA 0.019 4.339 4.320 -0.000 0.000 0.221 250 A C 1.542 178.994 177.584 -0.221 0.000 1.159 250 A CA 1.859 53.770 52.037 -0.210 0.000 0.662 250 A CB -0.770 18.062 19.000 -0.280 0.000 0.796 250 A HN 0.858 nan 8.150 nan 0.000 0.463 251 L N -0.328 120.799 121.223 -0.161 0.000 2.629 251 L HA 0.146 4.486 4.340 -0.000 0.000 0.230 251 L C -0.467 176.337 176.870 -0.111 0.000 1.151 251 L CA -0.560 54.188 54.840 -0.153 0.000 0.924 251 L CB -0.199 41.788 42.059 -0.120 0.000 1.137 251 L HN 0.196 nan 8.230 nan 0.000 0.457 252 L N 0.274 121.444 121.223 -0.088 0.000 2.418 252 L HA -0.009 4.331 4.340 -0.000 0.000 0.274 252 L C 1.667 178.493 176.870 -0.073 0.000 1.135 252 L CA 0.596 55.396 54.840 -0.066 0.000 0.870 252 L CB 1.316 43.347 42.059 -0.047 0.000 1.154 252 L HN 0.123 nan 8.230 nan 0.000 0.462 253 S N -0.197 115.448 115.700 -0.093 0.000 2.515 253 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 253 S C 1.714 176.247 174.600 -0.112 0.000 0.987 253 S CA 0.685 58.828 58.200 -0.096 0.000 0.936 253 S CB -0.272 62.832 63.200 -0.159 0.000 0.766 253 S HN 0.733 nan 8.310 nan 0.000 0.528 254 S N 1.904 117.529 115.700 -0.125 0.000 2.425 254 S HA 0.225 4.695 4.470 -0.000 0.000 0.225 254 S C 1.497 175.809 174.600 -0.481 0.000 1.024 254 S CA 0.196 58.282 58.200 -0.189 0.000 0.951 254 S CB -0.671 62.497 63.200 -0.053 0.000 0.796 254 S HN 0.530 nan 8.310 nan 0.000 0.498 255 L N 0.228 121.236 121.223 -0.358 0.000 2.653 255 L HA 0.517 4.857 4.340 -0.000 0.000 0.231 255 L C -0.174 176.583 176.870 -0.189 0.000 1.153 255 L CA -0.183 54.411 54.840 -0.410 0.000 0.933 255 L CB 0.038 41.907 42.059 -0.316 0.000 1.175 255 L HN 0.320 nan 8.230 nan 0.000 0.473 256 F N 0.406 120.195 119.950 -0.267 0.000 2.591 256 F HA 0.655 5.182 4.527 -0.000 0.000 0.309 256 F C -0.731 174.972 175.800 -0.161 0.000 1.098 256 F CA -0.876 57.009 58.000 -0.192 0.000 0.937 256 F CB 1.552 40.453 39.000 -0.166 0.000 1.250 256 F HN -0.217 nan 8.300 nan 0.000 0.447 257 R N 4.522 124.188 120.500 -1.390 0.000 2.522 257 R HA 0.291 4.631 4.340 -0.000 0.000 0.273 257 R C 0.215 175.825 176.300 -1.149 0.000 1.133 257 R CA -0.604 54.902 56.100 -0.990 0.000 0.969 257 R CB 1.784 31.812 30.300 -0.453 0.000 1.235 257 R HN 0.838 nan 8.270 nan 0.000 0.433 258 K N 1.088 121.019 120.400 -0.782 0.000 2.160 258 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 258 K C 0.386 176.822 176.600 -0.273 0.000 1.047 258 K CA 1.740 57.799 56.287 -0.380 0.000 0.930 258 K CB -0.145 32.283 32.500 -0.119 0.000 0.720 258 K HN 0.452 nan 8.250 nan 0.000 0.450 259 N N -1.653 116.891 118.700 -0.260 0.000 2.494 259 N HA 0.100 4.840 4.740 -0.000 0.000 0.270 259 N C -1.189 174.212 175.510 -0.181 0.000 1.285 259 N CA -0.532 52.406 53.050 -0.186 0.000 0.812 259 N CB 2.052 40.465 38.487 -0.123 0.000 1.557 259 N HN -0.098 nan 8.380 nan 0.000 0.487 260 T N -1.678 112.779 114.554 -0.163 0.000 3.794 260 T HA 0.283 4.633 4.350 -0.000 0.000 0.300 260 T C 0.455 175.069 174.700 -0.144 0.000 0.961 260 T CA -0.469 61.547 62.100 -0.140 0.000 1.025 260 T CB -0.217 68.563 68.868 -0.147 0.000 1.175 260 T HN 0.455 nan 8.240 nan 0.000 0.474 261 K N 1.374 121.701 120.400 -0.122 0.000 2.002 261 K HA -0.031 4.289 4.320 -0.000 0.000 0.209 261 K C 2.299 178.855 176.600 -0.073 0.000 1.048 261 K CA 1.669 57.891 56.287 -0.110 0.000 0.930 261 K CB -0.189 32.266 32.500 -0.075 0.000 0.714 261 K HN 0.292 nan 8.250 nan 0.000 0.438 262 S N 1.710 117.382 115.700 -0.047 0.000 2.383 262 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 262 S C 1.816 176.412 174.600 -0.008 0.000 1.030 262 S CA 0.909 59.096 58.200 -0.022 0.000 1.002 262 S CB -0.248 62.943 63.200 -0.015 0.000 0.829 262 S HN 0.245 nan 8.310 nan 0.000 0.467 263 L N 1.287 122.504 121.223 -0.011 0.000 1.994 263 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 263 L C 2.651 179.551 176.870 0.050 0.000 1.071 263 L CA 1.700 56.561 54.840 0.034 0.000 0.745 263 L CB -0.918 41.168 42.059 0.045 0.000 0.892 263 L HN 0.380 nan 8.230 nan 0.000 0.431 264 A N -0.416 122.378 122.820 -0.043 0.000 1.940 264 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 264 A C 2.026 179.678 177.584 0.114 0.000 1.176 264 A CA 1.926 53.934 52.037 -0.048 0.000 0.631 264 A CB -0.514 18.237 19.000 -0.414 0.000 0.814 264 A HN 0.594 nan 8.150 nan 0.000 0.446 265 E N -0.415 119.811 120.200 0.043 0.000 2.072 265 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 265 E C 2.043 178.676 176.600 0.055 0.000 0.985 265 E CA 1.103 57.533 56.400 0.050 0.000 0.801 265 E CB -0.119 29.592 29.700 0.019 0.000 0.750 265 E HN 0.578 nan 8.360 nan 0.000 0.452 266 K N 0.491 120.920 120.400 0.048 0.000 2.097 266 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 266 K C 2.133 178.765 176.600 0.053 0.000 1.049 266 K CA 0.939 57.246 56.287 0.034 0.000 0.933 266 K CB -0.061 32.449 32.500 0.017 0.000 0.717 266 K HN 0.167 nan 8.250 nan 0.000 0.442 267 I N 0.777 121.415 120.570 0.113 0.000 2.353 267 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 267 I C 2.506 178.666 176.117 0.073 0.000 1.119 267 I CA 0.822 62.201 61.300 0.133 0.000 1.417 267 I CB -0.387 37.767 38.000 0.257 0.000 1.078 267 I HN 0.110 nan 8.210 nan 0.000 0.421 268 A N 1.246 124.123 122.820 0.095 0.000 1.902 268 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 268 A C 2.276 179.868 177.584 0.012 0.000 1.181 268 A CA 1.463 53.523 52.037 0.038 0.000 0.623 268 A CB -0.735 18.309 19.000 0.073 0.000 0.818 268 A HN 0.361 nan 8.150 nan 0.000 0.443 269 I N -0.850 119.732 120.570 0.020 0.000 2.252 269 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 269 I C 2.442 178.557 176.117 -0.003 0.000 1.102 269 I CA 1.563 62.867 61.300 0.005 0.000 1.385 269 I CB -0.239 37.764 38.000 0.005 0.000 1.064 269 I HN 0.279 nan 8.210 nan 0.000 0.414 270 E N 1.253 121.452 120.200 -0.001 0.000 2.265 270 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 270 E C 1.910 178.502 176.600 -0.013 0.000 0.996 270 E CA 1.268 57.663 56.400 -0.010 0.000 0.832 270 E CB -0.060 29.634 29.700 -0.011 0.000 0.756 270 E HN 0.460 nan 8.360 nan 0.000 0.491 271 A N -0.982 121.828 122.820 -0.018 0.000 2.195 271 A HA 0.403 4.723 4.320 -0.000 0.000 0.210 271 A C 1.595 179.162 177.584 -0.028 0.000 1.165 271 A CA 0.759 52.777 52.037 -0.030 0.000 0.806 271 A CB -0.195 18.772 19.000 -0.054 0.000 0.847 271 A HN 0.388 nan 8.150 nan 0.000 0.482 272 G N -1.667 107.120 108.800 -0.021 0.000 2.164 272 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.212 272 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.212 272 G C -0.082 174.805 174.900 -0.021 0.000 1.031 272 G CA -0.107 44.982 45.100 -0.019 0.000 0.730 272 G HN 0.589 nan 8.290 nan 0.000 0.501 273 c N 0.513 119.101 118.600 -0.020 0.000 2.376 273 c HA 0.676 5.246 4.570 -0.000 0.000 0.335 273 c C 1.022 175.110 174.090 -0.004 0.000 1.229 273 c CA -0.923 55.395 56.329 -0.019 0.000 1.867 273 c CB 1.331 43.823 42.510 -0.029 0.000 2.319 273 c HN 0.551 nan 8.230 nan 0.000 0.515 274 K N 0.664 121.064 120.400 -0.001 0.000 2.149 274 K HA 0.320 4.640 4.320 -0.000 0.000 0.245 274 K C 0.822 177.429 176.600 0.013 0.000 1.024 274 K CA 0.187 56.477 56.287 0.005 0.000 0.899 274 K CB 0.367 32.870 32.500 0.006 0.000 1.038 274 K HN 0.853 nan 8.250 nan 0.000 0.496 275 T N -3.161 111.401 114.554 0.013 0.000 3.288 275 T HA 0.067 4.417 4.350 -0.000 0.000 0.293 275 T C 0.992 175.699 174.700 0.012 0.000 1.008 275 T CA -0.430 61.681 62.100 0.018 0.000 0.929 275 T CB 0.014 68.893 68.868 0.019 0.000 1.152 275 T HN 0.447 nan 8.240 nan 0.000 0.517 276 T N 2.723 117.282 114.554 0.008 0.000 2.699 276 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 276 T C 1.188 175.887 174.700 -0.001 0.000 1.036 276 T CA 1.938 64.040 62.100 0.003 0.000 1.147 276 T CB -0.453 68.416 68.868 0.001 0.000 0.862 276 T HN 0.870 nan 8.240 nan 0.000 0.446 277 T N -2.611 111.940 114.554 -0.005 0.000 2.792 277 T HA 0.492 4.842 4.350 -0.000 0.000 0.303 277 T C 0.898 175.589 174.700 -0.015 0.000 1.310 277 T CA -0.444 61.645 62.100 -0.018 0.000 1.007 277 T CB 1.672 70.509 68.868 -0.053 0.000 1.335 277 T HN -0.188 nan 8.240 nan 0.000 0.504 278 S N 0.193 115.884 115.700 -0.015 0.000 2.368 278 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 278 S C 2.422 177.005 174.600 -0.027 0.000 1.029 278 S CA 1.291 59.508 58.200 0.028 0.000 0.988 278 S CB -0.892 62.390 63.200 0.136 0.000 0.838 278 S HN 0.920 nan 8.310 nan 0.000 0.462 279 A N 0.922 123.578 122.820 -0.274 0.000 1.898 279 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 279 A C 2.311 179.860 177.584 -0.058 0.000 1.181 279 A CA 1.253 53.111 52.037 -0.298 0.000 0.620 279 A CB -0.799 17.845 19.000 -0.593 0.000 0.819 279 A HN 0.336 nan 8.150 nan 0.000 0.442 280 V N -0.007 119.882 119.914 -0.042 0.000 2.358 280 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 280 V C 2.628 178.757 176.094 0.058 0.000 1.047 280 V CA 2.169 64.488 62.300 0.032 0.000 1.035 280 V CB -0.656 31.175 31.823 0.013 0.000 0.658 280 V HN 0.571 nan 8.190 nan 0.000 0.452 281 M N -0.685 118.945 119.600 0.049 0.000 2.065 281 M HA -0.178 4.302 4.480 -0.000 0.000 0.259 281 M C 2.236 178.564 176.300 0.048 0.000 1.071 281 M CA 1.918 57.256 55.300 0.063 0.000 1.109 281 M CB -0.613 32.061 32.600 0.124 0.000 1.313 281 M HN 0.240 nan 8.290 nan 0.000 0.408 282 V N -0.442 119.533 119.914 0.102 0.000 2.332 282 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 282 V C 2.317 178.487 176.094 0.126 0.000 1.055 282 V CA 2.444 64.801 62.300 0.095 0.000 1.038 282 V CB -1.216 30.730 31.823 0.205 0.000 0.651 282 V HN 0.493 nan 8.190 nan 0.000 0.450 283 H N -0.590 118.499 119.070 0.031 0.000 2.353 283 H HA -0.198 4.358 4.556 0.000 0.000 0.300 283 H C 2.350 177.682 175.328 0.007 0.000 1.090 283 H CA 2.040 58.100 56.048 0.021 0.000 1.327 283 H CB -0.672 29.091 29.762 0.002 0.000 1.383 283 H HN 0.483 nan 8.280 nan 0.000 0.508 284 c N -0.196 118.338 118.600 -0.109 0.000 2.453 284 c HA -0.047 4.523 4.570 -0.000 0.000 0.277 284 c C 2.823 176.830 174.090 -0.138 0.000 1.262 284 c CA 0.868 57.096 56.329 -0.167 0.000 1.718 284 c CB -1.422 41.043 42.510 -0.075 0.000 2.031 284 c HN 0.638 nan 8.230 nan 0.000 0.480 285 L N 0.386 121.552 121.223 -0.095 0.000 2.131 285 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 285 L C 2.945 179.806 176.870 -0.014 0.000 1.092 285 L CA 1.519 56.314 54.840 -0.076 0.000 0.759 285 L CB -0.662 41.289 42.059 -0.181 0.000 0.903 285 L HN 0.349 nan 8.230 nan 0.000 0.435 286 R N -0.600 119.905 120.500 0.007 0.000 2.237 286 R HA -0.153 4.187 4.340 -0.000 0.000 0.219 286 R C 2.099 178.332 176.300 -0.112 0.000 1.080 286 R CA 0.679 56.748 56.100 -0.052 0.000 0.995 286 R CB -0.071 30.234 30.300 0.007 0.000 0.875 286 R HN 0.285 nan 8.270 nan 0.000 0.462 287 Q N 0.392 120.103 119.800 -0.149 0.000 2.331 287 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 287 Q C 0.137 176.079 176.000 -0.097 0.000 0.944 287 Q CA 0.918 56.634 55.803 -0.145 0.000 0.892 287 Q CB 0.261 28.877 28.738 -0.202 0.000 0.983 287 Q HN -0.046 nan 8.270 nan 0.000 0.482 288 K N 0.311 120.655 120.400 -0.092 0.000 2.234 288 K HA 0.127 4.447 4.320 -0.000 0.000 0.251 288 K C 0.072 176.646 176.600 -0.044 0.000 1.011 288 K CA 0.213 56.459 56.287 -0.068 0.000 0.889 288 K CB 0.066 32.519 32.500 -0.079 0.000 1.011 288 K HN -0.049 nan 8.250 nan 0.000 0.505 289 T N 0.925 115.471 114.554 -0.014 0.000 2.928 289 T HA 0.045 4.395 4.350 -0.000 0.000 0.284 289 T C 1.500 176.249 174.700 0.082 0.000 1.008 289 T CA -0.519 61.594 62.100 0.021 0.000 1.057 289 T CB 1.315 70.194 68.868 0.018 0.000 1.018 289 T HN 0.558 nan 8.240 nan 0.000 0.493 290 E N 1.324 121.605 120.200 0.134 0.000 2.070 290 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 290 E C 1.336 178.087 176.600 0.252 0.000 1.004 290 E CA 1.761 58.330 56.400 0.281 0.000 0.805 290 E CB 0.107 29.905 29.700 0.163 0.000 0.744 290 E HN 0.579 nan 8.360 nan 0.000 0.451 291 E N 0.748 121.026 120.200 0.129 0.000 2.085 291 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 291 E C 1.942 178.597 176.600 0.093 0.000 0.994 291 E CA 1.678 58.137 56.400 0.098 0.000 0.801 291 E CB -0.103 29.629 29.700 0.054 0.000 0.743 291 E HN 0.421 nan 8.360 nan 0.000 0.453 292 E N 0.163 120.402 120.200 0.065 0.000 2.077 292 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 292 E C 2.108 178.726 176.600 0.029 0.000 0.989 292 E CA 0.811 57.231 56.400 0.033 0.000 0.800 292 E CB -0.161 29.541 29.700 0.003 0.000 0.746 292 E HN 0.247 nan 8.360 nan 0.000 0.452 293 L N 0.101 121.345 121.223 0.034 0.000 2.156 293 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 293 L C 2.513 179.423 176.870 0.067 0.000 1.095 293 L CA 0.447 55.239 54.840 -0.080 0.000 0.770 293 L CB -0.172 41.667 42.059 -0.366 0.000 0.914 293 L HN 0.208 nan 8.230 nan 0.000 0.439 294 M N 0.235 120.012 119.600 0.294 0.000 2.159 294 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 294 M C 2.039 178.441 176.300 0.169 0.000 1.063 294 M CA 1.703 57.206 55.300 0.339 0.000 1.110 294 M CB -0.324 32.420 32.600 0.240 0.000 1.374 294 M HN 0.139 nan 8.290 nan 0.000 0.411 295 E N -1.012 119.252 120.200 0.107 0.000 2.051 295 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 295 E C 1.782 178.414 176.600 0.054 0.000 0.991 295 E CA 1.771 58.208 56.400 0.062 0.000 0.799 295 E CB -0.055 29.668 29.700 0.038 0.000 0.748 295 E HN 0.377 nan 8.360 nan 0.000 0.449 296 V N 0.648 120.591 119.914 0.048 0.000 2.343 296 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 296 V C 2.363 178.521 176.094 0.106 0.000 1.051 296 V CA 2.153 64.479 62.300 0.044 0.000 1.036 296 V CB -0.830 31.004 31.823 0.018 0.000 0.654 296 V HN 0.385 nan 8.190 nan 0.000 0.451 297 T N 0.568 115.229 114.554 0.179 0.000 2.635 297 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 297 T C 1.874 176.715 174.700 0.235 0.000 1.040 297 T CA 1.709 64.010 62.100 0.335 0.000 1.156 297 T CB -0.376 68.694 68.868 0.336 0.000 0.863 297 T HN 0.154 nan 8.240 nan 0.000 0.430 298 L N 1.001 122.305 121.223 0.134 0.000 2.046 298 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 298 L C 2.374 179.248 176.870 0.006 0.000 1.077 298 L CA 1.650 56.530 54.840 0.067 0.000 0.747 298 L CB -0.794 41.292 42.059 0.045 0.000 0.896 298 L HN 0.226 nan 8.230 nan 0.000 0.432 299 K N -1.349 119.047 120.400 -0.006 0.000 2.063 299 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 299 K C 1.971 178.499 176.600 -0.121 0.000 1.048 299 K CA 1.188 57.446 56.287 -0.049 0.000 0.928 299 K CB -0.190 32.288 32.500 -0.036 0.000 0.713 299 K HN 0.213 nan 8.250 nan 0.000 0.442 300 M N 0.920 120.407 119.600 -0.189 0.000 2.279 300 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 300 M C 0.558 176.549 176.300 -0.514 0.000 1.062 300 M CA 0.980 56.002 55.300 -0.464 0.000 1.099 300 M CB -0.855 31.193 32.600 -0.920 0.000 1.394 300 M HN 0.167 nan 8.290 nan 0.000 0.426 301 K N 0.371 120.598 120.400 -0.288 0.000 4.007 301 K HA -0.218 4.102 4.320 -0.000 0.000 0.279 301 K C 0.055 176.512 176.600 -0.238 0.000 0.919 301 K CA -0.093 56.087 56.287 -0.179 0.000 0.800 301 K CB -1.086 31.327 32.500 -0.146 0.000 1.572 301 K HN 0.128 nan 8.250 nan 0.000 0.443 302 F N 0.998 120.901 119.950 -0.078 0.000 2.022 302 F HA -0.071 4.456 4.527 -0.000 0.000 0.293 302 F C 1.855 177.480 175.800 -0.291 0.000 1.142 302 F CA 0.950 58.855 58.000 -0.158 0.000 1.177 302 F CB -0.074 38.886 39.000 -0.067 0.000 0.982 302 F HN 0.282 nan 8.300 nan 0.000 0.473 303 M N 1.592 121.199 119.600 0.011 0.000 3.070 303 M HA 0.351 4.831 4.480 -0.000 0.000 0.275 303 M C -0.498 175.749 176.300 -0.088 0.000 1.510 303 M CA 0.251 55.495 55.300 -0.094 0.000 1.608 303 M CB -1.570 31.029 32.600 -0.001 0.000 1.266 303 M HN 0.231 nan 8.290 nan 0.000 0.514 304 A N 2.995 125.728 122.820 -0.145 0.000 2.599 304 A HA 0.485 4.805 4.320 -0.000 0.000 0.306 304 A C -1.205 176.312 177.584 -0.110 0.000 1.014 304 A CA -1.106 50.873 52.037 -0.095 0.000 0.784 304 A CB 0.571 19.529 19.000 -0.070 0.000 1.229 304 A HN 0.575 nan 8.150 nan 0.000 0.398 305 L N 0.162 121.345 121.223 -0.067 0.000 2.305 305 L HA 0.762 5.102 4.340 -0.000 0.000 0.281 305 L C -0.023 176.815 176.870 -0.053 0.000 1.085 305 L CA -0.356 54.450 54.840 -0.056 0.000 0.813 305 L CB 0.385 42.435 42.059 -0.016 0.000 1.157 305 L HN 0.512 nan 8.230 nan 0.000 0.436 306 D N 2.585 122.945 120.400 -0.067 0.000 2.373 306 D HA 0.335 4.975 4.640 -0.000 0.000 0.227 306 D C 0.751 177.015 176.300 -0.060 0.000 1.091 306 D CA -0.212 53.749 54.000 -0.064 0.000 0.840 306 D CB 1.138 41.891 40.800 -0.079 0.000 1.060 306 D HN 0.623 nan 8.370 nan 0.000 0.502 307 L N 2.450 123.649 121.223 -0.041 0.000 2.007 307 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 307 L C 1.026 177.874 176.870 -0.037 0.000 1.073 307 L CA 0.463 55.284 54.840 -0.032 0.000 0.744 307 L CB -0.393 41.660 42.059 -0.009 0.000 0.898 307 L HN 0.197 nan 8.230 nan 0.000 0.435 308 V N 0.527 120.425 119.914 -0.027 0.000 2.763 308 V HA 0.358 4.478 4.120 -0.000 0.000 0.306 308 V C 0.808 176.882 176.094 -0.032 0.000 1.059 308 V CA 0.917 63.205 62.300 -0.020 0.000 1.138 308 V CB -0.044 31.770 31.823 -0.016 0.000 0.940 308 V HN 0.669 nan 8.190 nan 0.000 0.489 309 G N 4.276 113.064 108.800 -0.020 0.000 2.512 309 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.210 309 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.210 309 G C -0.687 174.193 174.900 -0.035 0.000 1.295 309 G CA -0.013 45.072 45.100 -0.024 0.000 0.934 309 G HN 0.807 nan 8.290 nan 0.000 0.554 310 D N 0.839 121.211 120.400 -0.047 0.000 2.274 310 D HA 0.536 5.176 4.640 -0.000 0.000 0.239 310 D C -1.323 174.871 176.300 -0.178 0.000 1.104 310 D CA -1.754 52.205 54.000 -0.069 0.000 0.840 310 D CB 1.637 42.425 40.800 -0.019 0.000 1.100 310 D HN 0.011 nan 8.370 nan 0.000 0.477 311 P HA -0.002 nan 4.420 nan 0.000 0.236 311 P C 0.463 177.583 177.300 -0.301 0.000 1.172 311 P CA 0.796 63.603 63.100 -0.488 0.000 0.759 311 P CB 0.311 31.341 31.700 -1.117 0.000 0.843 312 K N -1.012 119.249 120.400 -0.233 0.000 2.355 312 K HA 0.069 4.389 4.320 -0.000 0.000 0.198 312 K C 1.489 178.081 176.600 -0.012 0.000 1.039 312 K CA 0.160 56.392 56.287 -0.092 0.000 1.075 312 K CB 0.427 32.852 32.500 -0.124 0.000 0.870 312 K HN 0.150 nan 8.250 nan 0.000 0.540 313 E N 1.210 121.388 120.200 -0.036 0.000 2.472 313 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 313 E C 0.316 176.903 176.600 -0.022 0.000 1.033 313 E CA -0.040 56.348 56.400 -0.020 0.000 0.886 313 E CB 0.440 30.124 29.700 -0.027 0.000 0.944 313 E HN 0.050 nan 8.360 nan 0.000 0.492 314 N N 1.264 119.947 118.700 -0.028 0.000 3.322 314 N HA 0.030 4.770 4.740 -0.000 0.000 0.290 314 N C -0.605 174.907 175.510 0.003 0.000 1.297 314 N CA 0.171 53.200 53.050 -0.035 0.000 1.167 314 N CB 0.565 39.014 38.487 -0.063 0.000 1.434 314 N HN -0.069 nan 8.380 nan 0.000 0.526 315 T N -0.057 114.512 114.554 0.026 0.000 3.312 315 T HA 0.136 4.486 4.350 -0.000 0.000 0.251 315 T C 1.009 175.780 174.700 0.118 0.000 1.012 315 T CA -0.310 61.833 62.100 0.073 0.000 0.925 315 T CB -0.075 68.826 68.868 0.055 0.000 1.049 315 T HN 0.443 nan 8.240 nan 0.000 0.583 316 A N 1.868 124.722 122.820 0.057 0.000 3.065 316 A HA 0.374 4.694 4.320 -0.000 0.000 0.262 316 A C -0.099 177.693 177.584 0.347 0.000 1.901 316 A CA 0.047 52.117 52.037 0.054 0.000 1.475 316 A CB -1.218 17.635 19.000 -0.245 0.000 0.984 316 A HN 0.673 nan 8.150 nan 0.000 0.618 317 F N 1.301 121.424 119.950 0.288 0.000 2.828 317 F HA 0.329 4.856 4.527 0.000 0.000 0.355 317 F C -0.228 175.614 175.800 0.069 0.000 1.200 317 F CA -1.063 57.066 58.000 0.216 0.000 1.062 317 F CB 0.992 40.033 39.000 0.069 0.000 1.351 317 F HN 0.124 nan 8.300 nan 0.000 0.504 318 L N 4.093 125.482 121.223 0.276 0.000 2.514 318 L HA 0.220 4.560 4.340 -0.000 0.000 0.280 318 L C 0.456 177.237 176.870 -0.149 0.000 1.223 318 L CA 0.943 55.796 54.840 0.021 0.000 0.864 318 L CB 0.998 42.993 42.059 -0.106 0.000 1.118 318 L HN 0.595 nan 8.230 nan 0.000 0.494 319 T N 0.650 115.102 114.554 -0.170 0.000 2.711 319 T HA 0.265 4.615 4.350 -0.000 0.000 0.302 319 T C -0.672 173.929 174.700 -0.165 0.000 1.373 319 T CA -0.535 61.366 62.100 -0.332 0.000 1.000 319 T CB 1.571 70.247 68.868 -0.320 0.000 1.483 319 T HN 0.558 nan 8.240 nan 0.000 0.499 320 T N 1.660 116.144 114.554 -0.117 0.000 2.918 320 T HA 0.568 4.918 4.350 -0.000 0.000 0.302 320 T C 0.113 174.843 174.700 0.050 0.000 1.045 320 T CA -0.202 61.995 62.100 0.161 0.000 1.114 320 T CB 0.521 69.576 68.868 0.312 0.000 0.965 320 T HN 0.779 nan 8.240 nan 0.000 0.540 321 V N 0.107 120.063 119.914 0.070 0.000 3.165 321 V HA 0.657 4.777 4.120 -0.000 0.000 0.309 321 V C -0.768 175.376 176.094 0.084 0.000 1.267 321 V CA -1.418 60.840 62.300 -0.071 0.000 1.067 321 V CB 1.662 33.384 31.823 -0.167 0.000 1.082 321 V HN 0.785 nan 8.190 nan 0.000 0.451 322 I N 2.582 123.181 120.570 0.048 0.000 2.337 322 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 322 I C 0.158 176.260 176.117 -0.024 0.000 1.046 322 I CA -0.001 61.335 61.300 0.060 0.000 1.324 322 I CB 0.999 39.040 38.000 0.069 0.000 1.409 322 I HN 0.953 nan 8.210 nan 0.000 0.494 323 D N 4.156 124.534 120.400 -0.037 0.000 2.469 323 D HA 0.100 4.740 4.640 -0.000 0.000 0.213 323 D C 1.284 177.557 176.300 -0.045 0.000 1.135 323 D CA 0.373 54.331 54.000 -0.071 0.000 0.834 323 D CB 0.774 41.501 40.800 -0.123 0.000 1.009 323 D HN 0.718 nan 8.370 nan 0.000 0.507 324 G N 0.157 108.939 108.800 -0.029 0.000 2.189 324 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 324 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 324 G C 0.858 175.747 174.900 -0.017 0.000 0.975 324 G CA 0.813 45.901 45.100 -0.021 0.000 0.644 324 G HN 0.383 nan 8.290 nan 0.000 0.537 325 V N -0.528 119.373 119.914 -0.021 0.000 3.097 325 V HA 0.327 4.447 4.120 -0.000 0.000 0.223 325 V C 2.203 178.288 176.094 -0.016 0.000 1.199 325 V CA 1.354 63.648 62.300 -0.010 0.000 1.260 325 V CB -0.271 31.552 31.823 0.001 0.000 1.155 325 V HN 0.280 nan 8.190 nan 0.000 0.509 326 L N -0.040 121.167 121.223 -0.027 0.000 2.072 326 L HA 0.199 4.539 4.340 -0.000 0.000 0.205 326 L C 0.517 177.353 176.870 -0.056 0.000 1.079 326 L CA 2.050 56.867 54.840 -0.038 0.000 0.752 326 L CB 0.109 42.144 42.059 -0.040 0.000 0.906 326 L HN 0.175 nan 8.230 nan 0.000 0.436 327 L N 0.045 121.239 121.223 -0.048 0.000 2.415 327 L HA 0.311 4.651 4.340 -0.000 0.000 0.268 327 L C -1.884 174.967 176.870 -0.031 0.000 0.984 327 L CA -1.466 53.343 54.840 -0.053 0.000 0.853 327 L CB 1.630 43.660 42.059 -0.048 0.000 1.215 327 L HN -0.154 nan 8.230 nan 0.000 0.419 328 P HA -0.108 nan 4.420 nan 0.000 0.217 328 P C -0.403 176.887 177.300 -0.016 0.000 1.151 328 P CA 1.241 64.328 63.100 -0.021 0.000 0.828 328 P CB 0.268 31.956 31.700 -0.019 0.000 0.788 329 K N -2.579 117.805 120.400 -0.025 0.000 2.469 329 K HA 0.720 5.040 4.320 -0.000 0.000 0.268 329 K C -0.893 175.683 176.600 -0.041 0.000 1.027 329 K CA -1.217 55.059 56.287 -0.017 0.000 0.893 329 K CB 1.117 33.602 32.500 -0.025 0.000 1.460 329 K HN -0.215 nan 8.250 nan 0.000 0.449 330 A N 0.981 123.787 122.820 -0.022 0.000 2.507 330 A HA 0.197 4.517 4.320 -0.000 0.000 0.235 330 A C -1.759 175.629 177.584 -0.325 0.000 1.070 330 A CA -0.910 51.048 52.037 -0.131 0.000 0.768 330 A CB -0.527 18.464 19.000 -0.014 0.000 1.011 330 A HN 0.664 nan 8.150 nan 0.000 0.502 331 P HA -0.167 nan 4.420 nan 0.000 0.215 331 P C 1.706 178.764 177.300 -0.404 0.000 1.153 331 P CA 2.303 65.091 63.100 -0.519 0.000 0.853 331 P CB 0.053 31.347 31.700 -0.677 0.000 0.788 332 A N 0.004 122.597 122.820 -0.377 0.000 1.917 332 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 332 A C 2.121 179.567 177.584 -0.229 0.000 1.182 332 A CA 2.020 53.883 52.037 -0.290 0.000 0.633 332 A CB -1.260 17.618 19.000 -0.203 0.000 0.819 332 A HN 0.225 nan 8.150 nan 0.000 0.448 333 E N -0.483 119.616 120.200 -0.169 0.000 2.046 333 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 333 E C 1.960 178.506 176.600 -0.089 0.000 0.982 333 E CA 0.975 57.316 56.400 -0.098 0.000 0.800 333 E CB -0.286 29.375 29.700 -0.064 0.000 0.756 333 E HN 0.662 nan 8.360 nan 0.000 0.449 334 I N 1.355 121.849 120.570 -0.126 0.000 2.194 334 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 334 I C 2.442 178.526 176.117 -0.054 0.000 1.093 334 I CA 1.156 62.403 61.300 -0.089 0.000 1.355 334 I CB -0.281 37.623 38.000 -0.161 0.000 1.046 334 I HN 0.156 nan 8.210 nan 0.000 0.413 335 L N 0.366 121.471 121.223 -0.196 0.000 2.046 335 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 335 L C 2.819 179.717 176.870 0.045 0.000 1.077 335 L CA 1.402 56.143 54.840 -0.166 0.000 0.747 335 L CB -0.580 41.211 42.059 -0.446 0.000 0.896 335 L HN 0.264 nan 8.230 nan 0.000 0.432 336 A N -0.547 122.262 122.820 -0.017 0.000 1.930 336 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 336 A C 2.191 179.843 177.584 0.115 0.000 1.175 336 A CA 1.650 53.745 52.037 0.096 0.000 0.627 336 A CB -0.457 18.578 19.000 0.058 0.000 0.815 336 A HN 0.452 nan 8.150 nan 0.000 0.443 337 E N -0.369 119.886 120.200 0.091 0.000 2.338 337 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 337 E C 0.133 176.791 176.600 0.097 0.000 1.007 337 E CA 0.813 57.262 56.400 0.082 0.000 0.849 337 E CB -0.159 29.579 29.700 0.064 0.000 0.774 337 E HN 0.505 nan 8.360 nan 0.000 0.506 338 K N -0.828 119.673 120.400 0.169 0.000 3.193 338 K HA -0.231 4.089 4.320 -0.000 0.000 0.294 338 K C -0.080 176.465 176.600 -0.091 0.000 1.185 338 K CA 1.098 57.433 56.287 0.081 0.000 0.866 338 K CB -0.869 31.656 32.500 0.042 0.000 1.227 338 K HN 0.106 nan 8.250 nan 0.000 0.467 339 K N 0.420 120.825 120.400 0.009 0.000 2.699 339 K HA 0.102 4.422 4.320 -0.000 0.000 0.210 339 K C 0.170 176.761 176.600 -0.014 0.000 1.076 339 K CA -0.272 55.986 56.287 -0.047 0.000 1.109 339 K CB 0.235 32.734 32.500 -0.002 0.000 0.862 339 K HN 0.274 nan 8.250 nan 0.000 0.470 340 Y N -1.593 118.700 120.300 -0.012 0.000 2.684 340 Y HA 0.320 4.870 4.550 -0.000 0.000 0.373 340 Y C 0.218 176.107 175.900 -0.019 0.000 1.291 340 Y CA -1.359 56.730 58.100 -0.020 0.000 1.472 340 Y CB -0.125 38.324 38.460 -0.019 0.000 1.618 340 Y HN -0.188 nan 8.280 nan 0.000 0.674 341 N N 1.873 120.688 118.700 0.193 0.000 2.402 341 N HA 0.095 4.835 4.740 -0.000 0.000 0.259 341 N C -0.911 174.614 175.510 0.026 0.000 1.167 341 N CA 0.202 53.280 53.050 0.048 0.000 0.949 341 N CB 0.398 38.900 38.487 0.025 0.000 1.212 341 N HN 0.466 nan 8.380 nan 0.000 0.493 342 M N 3.790 123.325 119.600 -0.110 0.000 2.156 342 M HA 0.290 4.770 4.480 -0.000 0.000 0.345 342 M C -0.209 176.101 176.300 0.017 0.000 1.398 342 M CA -0.468 54.765 55.300 -0.112 0.000 1.148 342 M CB -0.628 31.859 32.600 -0.189 0.000 1.663 342 M HN 0.380 nan 8.290 nan 0.000 0.464 343 L N 2.753 124.072 121.223 0.159 0.000 2.869 343 L HA 0.689 5.029 4.340 -0.000 0.000 0.265 343 L C -3.048 174.037 176.870 0.357 0.000 1.011 343 L CA -1.911 53.041 54.840 0.186 0.000 0.913 343 L CB 0.662 42.801 42.059 0.133 0.000 1.490 343 L HN 0.224 nan 8.230 nan 0.000 0.410 344 P HA 0.024 nan 4.420 nan 0.000 0.259 344 P C -1.688 175.983 177.300 0.618 0.000 1.163 344 P CA 0.954 64.295 63.100 0.401 0.000 0.760 344 P CB -0.182 31.538 31.700 0.033 0.000 0.762 345 Y N 3.884 124.474 120.300 0.484 0.000 2.354 345 Y HA 0.484 5.034 4.550 -0.000 0.000 0.330 345 Y C -0.693 175.266 175.900 0.099 0.000 1.011 345 Y CA -1.469 56.746 58.100 0.193 0.000 1.099 345 Y CB 1.397 39.683 38.460 -0.290 0.000 1.179 345 Y HN 0.199 nan 8.280 nan 0.000 0.442 346 M N 8.207 127.772 119.600 -0.059 0.000 2.066 346 M HA 0.493 4.973 4.480 -0.000 0.000 0.340 346 M C -2.011 174.031 176.300 -0.430 0.000 1.053 346 M CA -0.705 54.352 55.300 -0.404 0.000 0.983 346 M CB 0.563 32.590 32.600 -0.955 0.000 1.520 346 M HN 0.421 nan 8.290 nan 0.000 0.428 347 V N 4.759 124.375 119.914 -0.496 0.000 2.370 347 V HA 0.859 4.979 4.120 -0.000 0.000 0.283 347 V C 0.438 176.247 176.094 -0.475 0.000 1.023 347 V CA -0.563 61.417 62.300 -0.532 0.000 0.857 347 V CB 1.057 32.489 31.823 -0.652 0.000 0.985 347 V HN 0.972 nan 8.190 nan 0.000 0.443 348 G N 4.153 112.588 108.800 -0.608 0.000 2.642 348 G HA2 0.889 4.849 3.960 -0.000 0.000 0.293 348 G HA3 0.889 4.849 3.960 -0.000 0.000 0.293 348 G C -1.166 173.308 174.900 -0.711 0.000 1.341 348 G CA -0.704 43.637 45.100 -1.265 0.000 0.916 348 G HN 0.927 nan 8.290 nan 0.000 0.474 349 I N -2.458 117.786 120.570 -0.544 0.000 3.191 349 I HA 0.644 4.814 4.170 -0.000 0.000 0.313 349 I C -1.502 174.674 176.117 0.099 0.000 1.193 349 I CA -1.365 59.857 61.300 -0.129 0.000 0.968 349 I CB 2.723 40.811 38.000 0.146 0.000 1.262 349 I HN 0.439 nan 8.210 nan 0.000 0.456 350 N N 2.573 121.406 118.700 0.222 0.000 2.461 350 N HA 0.217 4.957 4.740 -0.000 0.000 0.284 350 N C -1.132 174.606 175.510 0.380 0.000 1.049 350 N CA -0.686 52.563 53.050 0.332 0.000 0.889 350 N CB 1.667 40.377 38.487 0.372 0.000 1.365 350 N HN 0.505 nan 8.380 nan 0.000 0.499 351 Q N 2.594 122.544 119.800 0.251 0.000 2.828 351 Q HA 0.003 4.343 4.340 -0.000 0.000 0.234 351 Q C -0.952 175.102 176.000 0.091 0.000 1.348 351 Q CA 0.864 56.774 55.803 0.178 0.000 0.878 351 Q CB -0.595 28.201 28.738 0.098 0.000 1.721 351 Q HN 0.544 nan 8.270 nan 0.000 0.550 352 Q N -1.342 118.571 119.800 0.189 0.000 2.617 352 Q HA 0.301 4.641 4.340 -0.000 0.000 0.270 352 Q C -0.469 175.782 176.000 0.418 0.000 0.967 352 Q CA -0.627 55.184 55.803 0.014 0.000 0.887 352 Q CB 0.820 29.109 28.738 -0.748 0.000 1.516 352 Q HN 0.148 nan 8.270 nan 0.000 0.395 353 E N 1.044 121.478 120.200 0.391 0.000 2.434 353 E HA 0.144 4.494 4.350 -0.000 0.000 0.207 353 E C 0.053 176.957 176.600 0.507 0.000 0.929 353 E CA -0.145 56.461 56.400 0.343 0.000 1.001 353 E CB 0.306 30.079 29.700 0.123 0.000 1.016 353 E HN 0.555 nan 8.360 nan 0.000 0.502 372 L N -1.627 119.577 121.223 -0.032 0.000 2.503 372 L HA 0.644 4.984 4.340 -0.000 0.000 0.248 372 L C -1.407 175.431 176.870 -0.052 0.000 1.126 372 L CA -1.087 53.721 54.840 -0.054 0.000 0.929 372 L CB 1.653 43.652 42.059 -0.101 0.000 1.544 372 L HN 0.790 nan 8.230 nan 0.000 0.404 373 D N -0.702 119.665 120.400 -0.054 0.000 2.478 373 D HA 0.141 4.781 4.640 -0.000 0.000 0.263 373 D C 0.091 176.361 176.300 -0.049 0.000 1.153 373 D CA -0.478 53.499 54.000 -0.038 0.000 1.038 373 D CB 1.305 42.090 40.800 -0.025 0.000 1.120 373 D HN 0.703 nan 8.370 nan 0.000 0.564 374 Q N -0.927 118.858 119.800 -0.024 0.000 2.515 374 Q HA -0.067 4.273 4.340 -0.000 0.000 0.212 374 Q C 1.437 177.432 176.000 -0.009 0.000 0.970 374 Q CA 0.537 56.332 55.803 -0.012 0.000 0.941 374 Q CB 0.323 29.064 28.738 0.006 0.000 0.998 374 Q HN 0.398 nan 8.270 nan 0.000 0.518 375 K N -0.161 120.230 120.400 -0.016 0.000 2.214 375 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 375 K C 1.608 178.202 176.600 -0.010 0.000 1.049 375 K CA 0.894 57.178 56.287 -0.004 0.000 0.978 375 K CB 0.427 32.926 32.500 -0.002 0.000 0.842 375 K HN -0.017 nan 8.250 nan 0.000 0.474 376 T N 1.092 115.624 114.554 -0.037 0.000 2.896 376 T HA 0.025 4.375 4.350 -0.000 0.000 0.263 376 T C 1.816 176.446 174.700 -0.116 0.000 1.050 376 T CA 1.084 63.152 62.100 -0.053 0.000 1.140 376 T CB -0.025 68.807 68.868 -0.059 0.000 0.877 376 T HN 0.311 nan 8.240 nan 0.000 0.457 377 A N 1.446 124.149 122.820 -0.195 0.000 1.873 377 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 377 A C 2.507 179.974 177.584 -0.195 0.000 1.186 377 A CA 1.885 53.659 52.037 -0.439 0.000 0.616 377 A CB -1.270 17.459 19.000 -0.451 0.000 0.823 377 A HN 0.428 nan 8.150 nan 0.000 0.442 378 T N -0.401 114.142 114.554 -0.018 0.000 2.897 378 T HA -0.145 4.205 4.350 -0.000 0.000 0.271 378 T C 1.753 176.547 174.700 0.157 0.000 1.084 378 T CA 1.539 63.705 62.100 0.110 0.000 1.123 378 T CB -0.154 68.763 68.868 0.083 0.000 0.865 378 T HN 0.675 nan 8.240 nan 0.000 0.496 379 E N 0.546 120.809 120.200 0.106 0.000 2.076 379 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 379 E C 2.138 178.862 176.600 0.206 0.000 0.979 379 E CA 0.440 56.943 56.400 0.171 0.000 0.807 379 E CB -0.101 29.662 29.700 0.105 0.000 0.761 379 E HN 0.418 nan 8.360 nan 0.000 0.454 380 L N 0.970 122.264 121.223 0.118 0.000 2.127 380 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 380 L C 2.642 179.708 176.870 0.326 0.000 1.089 380 L CA 0.440 55.381 54.840 0.168 0.000 0.757 380 L CB -0.350 41.753 42.059 0.074 0.000 0.899 380 L HN 0.276 nan 8.230 nan 0.000 0.434 381 L N -0.582 120.890 121.223 0.416 0.000 2.046 381 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 381 L C 2.200 179.330 176.870 0.433 0.000 1.077 381 L CA 1.804 56.913 54.840 0.447 0.000 0.747 381 L CB -0.757 41.582 42.059 0.466 0.000 0.896 381 L HN 0.353 nan 8.230 nan 0.000 0.432 382 W N 0.388 121.808 121.300 0.200 0.000 2.381 382 W HA -0.203 4.457 4.660 -0.000 0.000 0.301 382 W C 1.965 178.592 176.519 0.181 0.000 1.205 382 W CA 0.712 58.166 57.345 0.182 0.000 1.285 382 W CB 0.144 29.674 29.460 0.116 0.000 1.133 382 W HN 0.070 nan 8.180 nan 0.000 0.521 383 K N 0.442 120.864 120.400 0.037 0.000 2.211 383 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 383 K C 1.647 178.214 176.600 -0.055 0.000 1.050 383 K CA 1.037 57.245 56.287 -0.131 0.000 0.945 383 K CB -0.739 31.752 32.500 -0.015 0.000 0.732 383 K HN -0.011 nan 8.250 nan 0.000 0.451 384 S N 1.177 116.920 115.700 0.072 0.000 2.754 384 S HA -0.007 4.463 4.470 -0.000 0.000 0.223 384 S C 1.113 175.754 174.600 0.069 0.000 0.951 384 S CA -0.317 57.927 58.200 0.073 0.000 0.954 384 S CB -0.398 62.868 63.200 0.111 0.000 0.780 384 S HN 0.284 nan 8.310 nan 0.000 0.509 385 Y N 4.142 124.392 120.300 -0.084 0.000 2.053 385 Y HA -0.173 4.377 4.550 -0.000 0.000 0.277 385 Y C -0.636 175.246 175.900 -0.029 0.000 1.159 385 Y CA 1.958 60.022 58.100 -0.061 0.000 1.125 385 Y CB -1.333 36.936 38.460 -0.318 0.000 0.969 385 Y HN 0.240 nan 8.280 nan 0.000 0.492 386 P HA -0.257 nan 4.420 nan 0.000 0.216 386 P C 1.665 178.919 177.300 -0.077 0.000 1.154 386 P CA 2.427 65.485 63.100 -0.070 0.000 0.865 386 P CB -0.302 31.424 31.700 0.044 0.000 0.789 387 I N -1.390 119.171 120.570 -0.014 0.000 2.676 387 I HA -0.097 4.073 4.170 -0.000 0.000 0.259 387 I C 1.633 177.719 176.117 -0.052 0.000 1.194 387 I CA 1.023 62.340 61.300 0.030 0.000 1.473 387 I CB 0.030 38.064 38.000 0.057 0.000 1.096 387 I HN -0.155 nan 8.210 nan 0.000 0.443 388 V N -1.011 118.834 119.914 -0.116 0.000 3.392 388 V HA 0.117 4.237 4.120 -0.000 0.000 0.294 388 V C 0.317 176.309 176.094 -0.170 0.000 1.561 388 V CA -0.315 61.909 62.300 -0.126 0.000 1.056 388 V CB -0.141 31.634 31.823 -0.079 0.000 0.882 388 V HN 0.507 nan 8.190 nan 0.000 0.440 389 N N 2.062 120.518 118.700 -0.407 0.000 2.620 389 N HA -0.194 4.546 4.740 -0.000 0.000 0.293 389 N C -0.932 174.588 175.510 0.016 0.000 1.178 389 N CA 0.766 53.444 53.050 -0.621 0.000 0.750 389 N CB -0.353 37.839 38.487 -0.492 0.000 0.949 389 N HN 0.318 nan 8.380 nan 0.000 0.555 390 V N 2.917 123.060 119.914 0.382 0.000 2.445 390 V HA 0.210 4.330 4.120 -0.000 0.000 0.283 390 V C 0.358 176.885 176.094 0.723 0.000 1.014 390 V CA -0.881 61.777 62.300 0.597 0.000 0.852 390 V CB 1.465 33.596 31.823 0.513 0.000 1.021 390 V HN 0.532 nan 8.190 nan 0.000 0.435 391 S N 3.016 119.080 115.700 0.607 0.000 2.553 391 S HA -0.088 4.382 4.470 -0.000 0.000 0.293 391 S C 1.443 176.097 174.600 0.090 0.000 1.296 391 S CA 0.240 58.661 58.200 0.369 0.000 1.046 391 S CB 0.552 63.892 63.200 0.233 0.000 0.810 391 S HN 0.862 nan 8.310 nan 0.000 0.505 392 K N 1.947 122.046 120.400 -0.501 0.000 2.103 392 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 392 K C 1.783 178.181 176.600 -0.338 0.000 1.048 392 K CA 1.298 57.070 56.287 -0.858 0.000 0.930 392 K CB -0.028 31.507 32.500 -1.608 0.000 0.716 392 K HN 0.541 nan 8.250 nan 0.000 0.444 393 E N 0.853 120.923 120.200 -0.217 0.000 2.048 393 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 393 E C 2.080 178.662 176.600 -0.030 0.000 1.021 393 E CA 1.605 57.946 56.400 -0.098 0.000 0.825 393 E CB -0.321 29.354 29.700 -0.041 0.000 0.756 393 E HN 0.393 nan 8.360 nan 0.000 0.454 394 L N 0.480 121.724 121.223 0.035 0.000 2.027 394 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 394 L C 2.562 179.490 176.870 0.096 0.000 1.074 394 L CA 1.391 56.274 54.840 0.071 0.000 0.745 394 L CB -1.159 40.984 42.059 0.140 0.000 0.898 394 L HN 0.127 nan 8.230 nan 0.000 0.433 395 T N 0.273 114.911 114.554 0.140 0.000 2.582 395 T HA -0.254 4.096 4.350 -0.000 0.000 0.246 395 T C -0.372 174.420 174.700 0.153 0.000 1.236 395 T CA 2.733 64.945 62.100 0.186 0.000 1.125 395 T CB -1.595 67.361 68.868 0.146 0.000 0.837 395 T HN 0.270 nan 8.240 nan 0.000 0.458 396 P HA -0.006 nan 4.420 nan 0.000 0.216 396 P C 1.745 179.095 177.300 0.083 0.000 1.153 396 P CA 0.654 63.798 63.100 0.072 0.000 0.848 396 P CB -0.233 31.484 31.700 0.028 0.000 0.787 397 V N 0.719 120.677 119.914 0.074 0.000 2.220 397 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 397 V C 2.507 178.688 176.094 0.146 0.000 1.056 397 V CA 2.582 64.933 62.300 0.085 0.000 1.016 397 V CB -1.904 29.956 31.823 0.062 0.000 0.639 397 V HN 0.122 nan 8.190 nan 0.000 0.446 398 A N -0.247 122.684 122.820 0.185 0.000 1.903 398 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 398 A C 2.372 180.112 177.584 0.259 0.000 1.191 398 A CA 3.020 55.212 52.037 0.259 0.000 0.638 398 A CB -1.264 17.914 19.000 0.296 0.000 0.823 398 A HN 0.570 nan 8.150 nan 0.000 0.451 399 T N 0.777 115.463 114.554 0.221 0.000 2.595 399 T HA -0.193 4.157 4.350 -0.000 0.000 0.264 399 T C 1.639 176.413 174.700 0.123 0.000 1.058 399 T CA 1.707 63.928 62.100 0.202 0.000 1.166 399 T CB -0.591 68.377 68.868 0.165 0.000 0.863 399 T HN 0.883 nan 8.240 nan 0.000 0.415 400 E N 0.724 120.964 120.200 0.067 0.000 2.510 400 E HA -0.118 4.232 4.350 -0.000 0.000 0.202 400 E C 1.948 178.512 176.600 -0.059 0.000 1.072 400 E CA 0.687 57.093 56.400 0.009 0.000 0.883 400 E CB 0.041 29.742 29.700 0.002 0.000 0.818 400 E HN 0.186 nan 8.360 nan 0.000 0.548 401 K N 0.205 120.551 120.400 -0.090 0.000 2.273 401 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 401 K C 1.383 177.799 176.600 -0.307 0.000 1.072 401 K CA 0.633 56.715 56.287 -0.341 0.000 0.953 401 K CB -0.232 31.809 32.500 -0.766 0.000 1.043 401 K HN 0.161 nan 8.250 nan 0.000 0.477 402 Y N 1.230 121.413 120.300 -0.195 0.000 2.177 402 Y HA 0.084 4.634 4.550 -0.000 0.000 0.291 402 Y C 1.987 177.875 175.900 -0.020 0.000 1.117 402 Y CA 1.064 59.113 58.100 -0.085 0.000 1.114 402 Y CB -0.124 38.351 38.460 0.025 0.000 1.017 402 Y HN -0.113 nan 8.280 nan 0.000 0.505 403 L N 0.121 121.473 121.223 0.215 0.000 2.645 403 L HA 0.176 4.516 4.340 -0.000 0.000 0.235 403 L C 1.399 178.306 176.870 0.061 0.000 1.150 403 L CA -0.236 54.688 54.840 0.140 0.000 0.911 403 L CB -1.238 40.918 42.059 0.163 0.000 1.077 403 L HN 0.153 nan 8.230 nan 0.000 0.438 404 G N 0.084 108.896 108.800 0.020 0.000 3.077 404 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.259 404 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.259 404 G C 0.958 175.845 174.900 -0.021 0.000 1.268 404 G CA 0.067 45.151 45.100 -0.026 0.000 0.944 404 G HN 0.379 nan 8.290 nan 0.000 0.632 405 G N -0.889 107.893 108.800 -0.031 0.000 3.266 405 G HA2 0.281 4.241 3.960 -0.000 0.000 0.238 405 G HA3 0.281 4.241 3.960 -0.000 0.000 0.238 405 G C 0.944 175.827 174.900 -0.028 0.000 1.076 405 G CA 0.771 45.857 45.100 -0.024 0.000 1.804 405 G HN 0.568 nan 8.290 nan 0.000 0.600 406 T N -0.318 114.220 114.554 -0.028 0.000 3.065 406 T HA 0.034 4.384 4.350 -0.000 0.000 0.234 406 T C 0.432 175.123 174.700 -0.015 0.000 1.017 406 T CA 0.396 62.478 62.100 -0.029 0.000 1.292 406 T CB 0.052 68.898 68.868 -0.036 0.000 1.005 406 T HN 0.278 nan 8.240 nan 0.000 0.423 407 D N 1.350 121.746 120.400 -0.007 0.000 2.467 407 D HA 0.231 4.871 4.640 -0.000 0.000 0.220 407 D C 0.258 176.561 176.300 0.005 0.000 1.103 407 D CA -0.223 53.778 54.000 0.000 0.000 0.886 407 D CB 0.542 41.345 40.800 0.006 0.000 1.025 407 D HN 0.077 nan 8.370 nan 0.000 0.514 408 D N 2.584 122.984 120.400 0.001 0.000 2.309 408 D HA -0.045 4.595 4.640 -0.000 0.000 0.212 408 D C -1.294 175.008 176.300 0.004 0.000 0.968 408 D CA 0.442 54.442 54.000 0.001 0.000 0.882 408 D CB -0.876 39.922 40.800 -0.002 0.000 0.918 408 D HN 0.422 nan 8.370 nan 0.000 0.503 409 P HA -0.039 nan 4.420 nan 0.000 0.270 409 P C 1.210 178.516 177.300 0.010 0.000 1.227 409 P CA -0.094 63.010 63.100 0.007 0.000 0.788 409 P CB 1.040 32.745 31.700 0.009 0.000 0.926 410 V N 1.228 121.147 119.914 0.008 0.000 2.500 410 V HA -0.114 4.006 4.120 -0.000 0.000 0.243 410 V C 1.999 178.103 176.094 0.017 0.000 1.039 410 V CA 1.326 63.631 62.300 0.008 0.000 1.053 410 V CB -0.776 31.048 31.823 0.003 0.000 0.695 410 V HN 0.517 nan 8.190 nan 0.000 0.463 411 K N 0.559 120.970 120.400 0.018 0.000 2.152 411 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 411 K C 1.301 177.920 176.600 0.032 0.000 1.048 411 K CA 0.905 57.206 56.287 0.024 0.000 0.933 411 K CB -0.277 32.234 32.500 0.019 0.000 0.721 411 K HN 0.293 nan 8.250 nan 0.000 0.447 412 K N 1.555 121.974 120.400 0.031 0.000 3.041 412 K HA 0.073 4.393 4.320 -0.000 0.000 0.243 412 K C 0.556 177.189 176.600 0.055 0.000 1.167 412 K CA 0.046 56.356 56.287 0.039 0.000 1.235 412 K CB 0.442 32.959 32.500 0.028 0.000 1.205 412 K HN -0.060 nan 8.250 nan 0.000 0.448 413 K N 1.351 121.790 120.400 0.065 0.000 2.498 413 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 413 K C 0.462 177.150 176.600 0.147 0.000 1.033 413 K CA 0.153 56.496 56.287 0.093 0.000 1.138 413 K CB 0.647 33.178 32.500 0.052 0.000 0.860 413 K HN 0.291 nan 8.250 nan 0.000 0.490 414 D N 0.035 120.507 120.400 0.120 0.000 2.363 414 D HA -0.092 4.548 4.640 -0.000 0.000 0.226 414 D C 1.366 177.748 176.300 0.136 0.000 1.020 414 D CA 0.113 54.189 54.000 0.126 0.000 0.892 414 D CB 0.064 40.913 40.800 0.083 0.000 0.900 414 D HN 0.182 nan 8.370 nan 0.000 0.531 415 L N -0.727 120.591 121.223 0.159 0.000 2.240 415 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 415 L C 2.321 179.314 176.870 0.206 0.000 1.106 415 L CA 0.402 55.349 54.840 0.178 0.000 0.793 415 L CB -0.569 41.599 42.059 0.182 0.000 0.927 415 L HN -0.072 nan 8.230 nan 0.000 0.446 416 F N 1.463 121.454 119.950 0.069 0.000 2.095 416 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 416 F C 2.126 177.934 175.800 0.013 0.000 1.104 416 F CA 1.567 59.593 58.000 0.043 0.000 1.232 416 F CB -0.277 38.752 39.000 0.047 0.000 0.987 416 F HN -0.122 nan 8.300 nan 0.000 0.475 417 L N -0.168 121.066 121.223 0.019 0.000 2.362 417 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 417 L C 1.881 178.683 176.870 -0.114 0.000 1.134 417 L CA 0.926 55.711 54.840 -0.092 0.000 0.807 417 L CB -0.759 41.331 42.059 0.052 0.000 0.927 417 L HN 0.178 nan 8.230 nan 0.000 0.447 418 D N 0.358 120.728 120.400 -0.051 0.000 2.149 418 D HA -0.124 4.516 4.640 -0.000 0.000 0.206 418 D C 2.294 178.527 176.300 -0.112 0.000 0.967 418 D CA 1.428 55.414 54.000 -0.022 0.000 0.848 418 D CB -0.040 40.818 40.800 0.096 0.000 0.998 418 D HN 0.425 nan 8.370 nan 0.000 0.474 419 M N -0.149 119.315 119.600 -0.227 0.000 2.175 419 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 419 M C 2.023 178.049 176.300 -0.458 0.000 1.063 419 M CA 1.218 56.172 55.300 -0.576 0.000 1.119 419 M CB -0.332 31.593 32.600 -1.126 0.000 1.377 419 M HN -0.101 nan 8.290 nan 0.000 0.415 420 L N 1.208 122.143 121.223 -0.480 0.000 2.191 420 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 420 L C 2.614 179.248 176.870 -0.393 0.000 1.103 420 L CA 1.830 56.387 54.840 -0.472 0.000 0.769 420 L CB -0.730 40.971 42.059 -0.598 0.000 0.908 420 L HN 0.464 nan 8.230 nan 0.000 0.438 421 A N -1.326 121.255 122.820 -0.398 0.000 1.903 421 A HA -0.085 4.235 4.320 -0.000 0.000 0.213 421 A C 1.926 179.070 177.584 -0.733 0.000 1.185 421 A CA 1.104 52.781 52.037 -0.599 0.000 0.628 421 A CB -0.470 18.257 19.000 -0.456 0.000 0.830 421 A HN 0.428 nan 8.150 nan 0.000 0.446 422 D N 0.549 120.690 120.400 -0.431 0.000 2.123 422 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 422 D C 1.923 177.997 176.300 -0.377 0.000 0.992 422 D CA 1.151 54.970 54.000 -0.302 0.000 0.833 422 D CB -0.360 40.413 40.800 -0.045 0.000 0.954 422 D HN 0.430 nan 8.370 nan 0.000 0.455 423 L N 0.261 121.206 121.223 -0.463 0.000 2.017 423 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 423 L C 2.677 179.365 176.870 -0.304 0.000 1.073 423 L CA 0.673 55.232 54.840 -0.469 0.000 0.745 423 L CB -0.297 41.462 42.059 -0.501 0.000 0.894 423 L HN 0.017 nan 8.230 nan 0.000 0.432 424 L N -1.270 119.765 121.223 -0.312 0.000 2.005 424 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 424 L C 2.100 178.957 176.870 -0.022 0.000 1.072 424 L CA 1.773 56.521 54.840 -0.155 0.000 0.744 424 L CB -0.170 41.839 42.059 -0.083 0.000 0.895 424 L HN 0.380 nan 8.230 nan 0.000 0.433 425 F N -3.996 115.938 119.950 -0.026 0.000 2.671 425 F HA 0.428 4.955 4.527 -0.000 0.000 0.303 425 F C 1.984 177.757 175.800 -0.045 0.000 0.935 425 F CA 0.141 58.126 58.000 -0.024 0.000 1.136 425 F CB -1.252 37.763 39.000 0.026 0.000 0.929 425 F HN -0.146 nan 8.300 nan 0.000 0.659 426 G N 2.358 111.041 108.800 -0.196 0.000 2.586 426 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 426 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 426 G C 1.557 176.445 174.900 -0.021 0.000 1.216 426 G CA 2.574 47.644 45.100 -0.050 0.000 0.786 426 G HN 0.264 nan 8.290 nan 0.000 0.583 427 V N 2.294 122.175 119.914 -0.053 0.000 2.261 427 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 427 V C 0.460 176.567 176.094 0.023 0.000 1.047 427 V CA 2.404 64.710 62.300 0.011 0.000 1.015 427 V CB -1.312 30.508 31.823 -0.006 0.000 0.642 427 V HN 0.310 nan 8.190 nan 0.000 0.446 428 P HA -0.121 nan 4.420 nan 0.000 0.216 428 P C 2.030 179.329 177.300 -0.001 0.000 1.153 428 P CA 1.899 64.999 63.100 0.001 0.000 0.858 428 P CB -0.107 31.582 31.700 -0.018 0.000 0.789 429 S N -0.612 115.083 115.700 -0.008 0.000 2.359 429 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 429 S C 2.029 176.561 174.600 -0.113 0.000 1.039 429 S CA 1.538 59.695 58.200 -0.072 0.000 1.042 429 S CB -1.404 61.753 63.200 -0.071 0.000 0.915 429 S HN -0.051 nan 8.310 nan 0.000 0.439 430 V N 2.605 122.471 119.914 -0.079 0.000 2.332 430 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 430 V C 1.956 178.053 176.094 0.005 0.000 1.055 430 V CA 1.821 64.080 62.300 -0.069 0.000 1.038 430 V CB -1.003 30.824 31.823 0.006 0.000 0.651 430 V HN 0.504 nan 8.190 nan 0.000 0.450 431 N N -0.304 118.428 118.700 0.053 0.000 2.120 431 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 431 N C 1.743 177.384 175.510 0.218 0.000 1.024 431 N CA 1.320 54.446 53.050 0.126 0.000 0.852 431 N CB -0.151 38.425 38.487 0.147 0.000 1.003 431 N HN 0.312 nan 8.380 nan 0.000 0.424 432 V N 1.331 121.314 119.914 0.115 0.000 2.358 432 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 432 V C 2.330 178.493 176.094 0.115 0.000 1.047 432 V CA 1.849 64.216 62.300 0.113 0.000 1.035 432 V CB -0.806 31.018 31.823 0.001 0.000 0.658 432 V HN 0.332 nan 8.190 nan 0.000 0.452 433 A N 0.120 122.907 122.820 -0.054 0.000 1.851 433 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 433 A C 2.347 179.990 177.584 0.099 0.000 1.195 433 A CA 2.074 54.026 52.037 -0.141 0.000 0.622 433 A CB -0.624 18.035 19.000 -0.568 0.000 0.831 433 A HN 0.473 nan 8.150 nan 0.000 0.444 434 R N -1.394 119.184 120.500 0.130 0.000 2.119 434 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 434 R C 2.260 178.618 176.300 0.098 0.000 1.146 434 R CA 1.726 57.906 56.100 0.133 0.000 0.962 434 R CB -0.615 29.717 30.300 0.053 0.000 0.863 434 R HN 0.681 nan 8.270 nan 0.000 0.442 435 H N -1.033 118.126 119.070 0.149 0.000 2.319 435 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 435 H C 2.137 177.616 175.328 0.251 0.000 1.092 435 H CA 1.940 58.094 56.048 0.177 0.000 1.302 435 H CB -0.314 29.542 29.762 0.158 0.000 1.373 435 H HN 0.314 nan 8.280 nan 0.000 0.497 436 H N 0.854 120.113 119.070 0.315 0.000 2.321 436 H HA -0.081 4.475 4.556 0.000 0.000 0.300 436 H C 2.646 178.094 175.328 0.200 0.000 1.087 436 H CA 1.994 58.225 56.048 0.306 0.000 1.319 436 H CB 0.025 29.987 29.762 0.334 0.000 1.379 436 H HN 0.145 nan 8.280 nan 0.000 0.501 437 R N 0.387 121.025 120.500 0.230 0.000 2.080 437 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 437 R C 1.282 177.637 176.300 0.092 0.000 1.137 437 R CA 2.186 58.348 56.100 0.104 0.000 0.943 437 R CB -0.417 29.906 30.300 0.039 0.000 0.846 437 R HN 0.321 nan 8.270 nan 0.000 0.431 438 D N -0.332 120.143 120.400 0.124 0.000 2.389 438 D HA -0.105 4.535 4.640 -0.000 0.000 0.221 438 D C 1.004 177.379 176.300 0.125 0.000 0.974 438 D CA 1.146 55.254 54.000 0.180 0.000 0.923 438 D CB 0.183 41.069 40.800 0.144 0.000 0.892 438 D HN 0.450 nan 8.370 nan 0.000 0.518 439 A N -1.032 121.831 122.820 0.072 0.000 2.252 439 A HA 0.519 4.839 4.320 -0.000 0.000 0.213 439 A C 1.654 179.201 177.584 -0.061 0.000 1.188 439 A CA 0.599 52.632 52.037 -0.007 0.000 0.863 439 A CB 0.216 19.178 19.000 -0.063 0.000 0.893 439 A HN 0.188 nan 8.150 nan 0.000 0.495 440 G N -1.485 107.294 108.800 -0.034 0.000 2.164 440 G HA2 0.234 4.194 3.960 -0.000 0.000 0.212 440 G HA3 0.234 4.194 3.960 -0.000 0.000 0.212 440 G C 0.124 174.975 174.900 -0.083 0.000 1.031 440 G CA 0.170 45.251 45.100 -0.032 0.000 0.730 440 G HN 1.538 nan 8.290 nan 0.000 0.501 441 A N -0.047 122.678 122.820 -0.159 0.000 2.337 441 A HA 0.892 5.212 4.320 -0.000 0.000 0.329 441 A C -2.350 175.248 177.584 0.022 0.000 1.146 441 A CA -1.758 50.169 52.037 -0.183 0.000 0.800 441 A CB 1.333 19.932 19.000 -0.669 0.000 1.220 441 A HN 0.072 nan 8.150 nan 0.000 0.472 442 P HA 0.162 nan 4.420 nan 0.000 0.261 442 P C -0.365 177.137 177.300 0.336 0.000 1.203 442 P CA 0.888 64.111 63.100 0.205 0.000 0.767 442 P CB 0.485 32.341 31.700 0.259 0.000 0.785 443 T N 3.214 117.874 114.554 0.176 0.000 2.932 443 T HA 0.635 4.985 4.350 -0.000 0.000 0.289 443 T C -0.944 173.724 174.700 -0.053 0.000 1.039 443 T CA -0.270 61.952 62.100 0.203 0.000 1.024 443 T CB 0.934 69.942 68.868 0.233 0.000 1.090 443 T HN 0.139 nan 8.240 nan 0.000 0.496 444 Y N 0.151 120.477 120.300 0.044 0.000 2.521 444 Y HA 0.564 5.114 4.550 -0.000 0.000 0.332 444 Y C -0.380 175.534 175.900 0.023 0.000 1.121 444 Y CA -1.026 57.127 58.100 0.089 0.000 1.037 444 Y CB 1.868 40.221 38.460 -0.179 0.000 1.330 444 Y HN 0.411 nan 8.280 nan 0.000 0.452 445 M N 2.863 122.717 119.600 0.422 0.000 2.691 445 M HA 0.643 5.123 4.480 -0.000 0.000 0.293 445 M C -1.696 174.872 176.300 0.447 0.000 1.259 445 M CA -1.073 54.335 55.300 0.179 0.000 0.827 445 M CB 3.495 36.003 32.600 -0.153 0.000 1.753 445 M HN 0.722 nan 8.290 nan 0.000 0.465 446 Y N -1.566 118.819 120.300 0.142 0.000 2.620 446 Y HA 0.573 5.123 4.550 -0.000 0.000 0.331 446 Y C -1.819 174.143 175.900 0.103 0.000 1.173 446 Y CA -0.997 57.166 58.100 0.106 0.000 1.076 446 Y CB 1.250 39.714 38.460 0.007 0.000 1.336 446 Y HN 0.716 nan 8.280 nan 0.000 0.459 447 E N 3.182 123.584 120.200 0.337 0.000 2.235 447 E HA 0.246 4.596 4.350 -0.000 0.000 0.252 447 E C -2.054 174.776 176.600 0.383 0.000 0.886 447 E CA -0.879 55.671 56.400 0.251 0.000 0.767 447 E CB 1.123 30.913 29.700 0.151 0.000 1.205 447 E HN 0.711 nan 8.360 nan 0.000 0.421 448 Y N 4.674 125.184 120.300 0.349 0.000 2.319 448 Y HA 0.356 4.906 4.550 -0.000 0.000 0.328 448 Y C -0.333 175.667 175.900 0.167 0.000 1.133 448 Y CA 0.167 58.433 58.100 0.276 0.000 1.265 448 Y CB 0.636 39.303 38.460 0.346 0.000 1.218 448 Y HN 0.523 nan 8.280 nan 0.000 0.508 468 G N 2.137 110.955 108.800 0.029 0.000 2.336 468 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.233 468 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.233 468 G C 1.165 175.996 174.900 -0.116 0.000 1.053 468 G CA 0.644 45.529 45.100 -0.358 0.000 0.625 468 G HN 0.538 nan 8.290 nan 0.000 0.511 469 D N 1.178 121.729 120.400 0.250 0.000 2.117 469 D HA -0.012 4.628 4.640 -0.000 0.000 0.198 469 D C 2.470 178.847 176.300 0.127 0.000 0.982 469 D CA 1.507 55.796 54.000 0.482 0.000 0.828 469 D CB -0.364 40.741 40.800 0.509 0.000 0.967 469 D HN 0.793 nan 8.370 nan 0.000 0.464 470 E N 1.088 121.081 120.200 -0.346 0.000 2.160 470 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 470 E C 2.240 178.684 176.600 -0.260 0.000 0.991 470 E CA 0.783 56.748 56.400 -0.725 0.000 0.810 470 E CB -0.548 28.861 29.700 -0.485 0.000 0.742 470 E HN 0.308 nan 8.360 nan 0.000 0.466 471 I N 0.360 120.853 120.570 -0.129 0.000 2.264 471 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 471 I C 2.172 178.136 176.117 -0.254 0.000 1.111 471 I CA 1.334 62.518 61.300 -0.193 0.000 1.382 471 I CB -0.447 37.444 38.000 -0.181 0.000 1.060 471 I HN 0.017 nan 8.210 nan 0.000 0.418 472 F N 0.683 120.530 119.950 -0.171 0.000 2.202 472 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 472 F C 2.670 178.396 175.800 -0.123 0.000 1.082 472 F CA 1.433 59.352 58.000 -0.135 0.000 1.313 472 F CB -0.580 38.360 39.000 -0.100 0.000 1.024 472 F HN -0.020 nan 8.300 nan 0.000 0.495 473 S N -0.676 115.045 115.700 0.036 0.000 2.421 473 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 473 S C 2.224 176.717 174.600 -0.178 0.000 1.035 473 S CA 0.611 58.791 58.200 -0.035 0.000 0.953 473 S CB -0.271 62.938 63.200 0.016 0.000 0.810 473 S HN 0.094 nan 8.310 nan 0.000 0.497 474 V N 2.169 121.906 119.914 -0.295 0.000 2.407 474 V HA -0.047 4.073 4.120 -0.000 0.000 0.248 474 V C 1.595 177.535 176.094 -0.257 0.000 1.055 474 V CA 1.438 63.494 62.300 -0.408 0.000 1.049 474 V CB -0.558 31.076 31.823 -0.315 0.000 0.662 474 V HN 0.442 nan 8.190 nan 0.000 0.455 475 L N 0.186 121.264 121.223 -0.242 0.000 2.700 475 L HA 0.397 4.737 4.340 -0.000 0.000 0.234 475 L C 1.315 178.096 176.870 -0.148 0.000 1.156 475 L CA 0.450 55.153 54.840 -0.229 0.000 0.946 475 L CB -0.330 41.535 42.059 -0.324 0.000 1.216 475 L HN 0.513 nan 8.230 nan 0.000 0.493 476 G N 1.081 109.839 108.800 -0.070 0.000 2.359 476 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.298 476 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.298 476 G C 1.046 176.064 174.900 0.197 0.000 1.030 476 G CA 0.432 45.607 45.100 0.126 0.000 1.149 476 G HN 0.474 nan 8.290 nan 0.000 0.512 477 A N 0.518 123.381 122.820 0.072 0.000 1.902 477 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 477 A C 0.521 178.118 177.584 0.023 0.000 1.181 477 A CA 1.892 53.968 52.037 0.065 0.000 0.623 477 A CB -0.722 18.360 19.000 0.138 0.000 0.818 477 A HN 0.472 nan 8.150 nan 0.000 0.443 478 P HA -0.101 nan 4.420 nan 0.000 0.231 478 P C 0.158 177.090 177.300 -0.612 0.000 1.154 478 P CA 1.031 63.897 63.100 -0.389 0.000 0.762 478 P CB -0.179 31.203 31.700 -0.531 0.000 0.790 479 F N -1.422 118.532 119.950 0.006 0.000 2.539 479 F HA 0.193 4.720 4.527 0.000 0.000 0.277 479 F C 1.659 177.489 175.800 0.049 0.000 0.925 479 F CA -0.088 57.939 58.000 0.045 0.000 1.193 479 F CB -0.825 38.213 39.000 0.062 0.000 1.128 479 F HN -0.346 nan 8.300 nan 0.000 0.740 480 L N -0.218 121.153 121.223 0.246 0.000 2.805 480 L HA 0.453 4.793 4.340 -0.000 0.000 0.237 480 L C -0.153 176.768 176.870 0.085 0.000 1.252 480 L CA 0.119 55.047 54.840 0.145 0.000 1.064 480 L CB -0.495 41.639 42.059 0.124 0.000 1.361 480 L HN 0.089 nan 8.230 nan 0.000 0.474 481 K N 0.456 120.895 120.400 0.065 0.000 2.399 481 K HA 0.181 4.501 4.320 -0.000 0.000 0.260 481 K C 0.892 177.506 176.600 0.023 0.000 1.049 481 K CA -0.126 56.185 56.287 0.040 0.000 0.890 481 K CB 1.520 34.046 32.500 0.044 0.000 1.430 481 K HN 0.236 nan 8.250 nan 0.000 0.459 482 E N 0.098 120.309 120.200 0.019 0.000 2.370 482 E HA -0.286 4.064 4.350 -0.000 0.000 0.232 482 E C 0.215 176.811 176.600 -0.006 0.000 1.117 482 E CA 1.724 58.128 56.400 0.007 0.000 0.963 482 E CB -0.653 29.048 29.700 0.002 0.000 0.810 482 E HN 0.795 nan 8.360 nan 0.000 0.464 483 G N 0.930 109.716 108.800 -0.023 0.000 3.055 483 G HA2 0.183 4.143 3.960 -0.000 0.000 0.654 483 G HA3 0.183 4.143 3.960 -0.000 0.000 0.654 483 G C -0.231 174.638 174.900 -0.052 0.000 1.134 483 G CA 0.021 45.096 45.100 -0.042 0.000 1.049 483 G HN 0.771 nan 8.290 nan 0.000 0.458 484 A N 1.808 124.581 122.820 -0.078 0.000 2.637 484 A HA 0.983 5.303 4.320 -0.000 0.000 0.258 484 A C 1.081 178.619 177.584 -0.077 0.000 1.250 484 A CA 0.306 52.298 52.037 -0.075 0.000 0.931 484 A CB 0.220 19.168 19.000 -0.088 0.000 1.488 484 A HN 1.820 nan 8.150 nan 0.000 0.464 485 T N 1.181 115.693 114.554 -0.070 0.000 2.718 485 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 485 T C 0.919 175.578 174.700 -0.069 0.000 1.014 485 T CA 1.131 63.195 62.100 -0.060 0.000 1.172 485 T CB 0.056 68.891 68.868 -0.056 0.000 1.007 485 T HN 0.696 nan 8.240 nan 0.000 0.500 486 E N 1.583 121.750 120.200 -0.056 0.000 2.333 486 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 486 E C 2.029 178.600 176.600 -0.048 0.000 1.010 486 E CA 1.039 57.406 56.400 -0.054 0.000 0.841 486 E CB 0.116 29.797 29.700 -0.032 0.000 0.757 486 E HN 0.859 nan 8.360 nan 0.000 0.508 487 E N 0.628 120.802 120.200 -0.043 0.000 2.046 487 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 487 E C 1.860 178.438 176.600 -0.038 0.000 0.982 487 E CA 1.314 57.694 56.400 -0.034 0.000 0.800 487 E CB 0.005 29.686 29.700 -0.032 0.000 0.756 487 E HN 0.421 nan 8.360 nan 0.000 0.449 488 E N 0.481 120.648 120.200 -0.054 0.000 2.285 488 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 488 E C 2.187 178.741 176.600 -0.076 0.000 0.997 488 E CA 0.624 56.995 56.400 -0.048 0.000 0.845 488 E CB -0.304 29.363 29.700 -0.055 0.000 0.782 488 E HN 0.358 nan 8.360 nan 0.000 0.491 489 I N 2.287 122.779 120.570 -0.131 0.000 2.286 489 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 489 I C 2.615 178.667 176.117 -0.109 0.000 1.115 489 I CA 1.823 62.972 61.300 -0.251 0.000 1.392 489 I CB -0.289 37.538 38.000 -0.288 0.000 1.065 489 I HN 0.222 nan 8.210 nan 0.000 0.418 490 K N 0.876 121.263 120.400 -0.022 0.000 2.243 490 K HA -0.113 4.207 4.320 -0.000 0.000 0.201 490 K C 2.139 178.771 176.600 0.054 0.000 1.051 490 K CA 0.702 57.018 56.287 0.048 0.000 0.970 490 K CB -0.380 32.141 32.500 0.034 0.000 0.755 490 K HN 0.123 nan 8.250 nan 0.000 0.465 491 L N 1.764 123.004 121.223 0.028 0.000 2.083 491 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 491 L C 2.453 179.362 176.870 0.065 0.000 1.083 491 L CA 1.833 56.701 54.840 0.046 0.000 0.752 491 L CB -0.744 41.337 42.059 0.035 0.000 0.899 491 L HN 0.400 nan 8.230 nan 0.000 0.433 492 S N -0.519 115.213 115.700 0.053 0.000 2.343 492 S HA -0.252 4.218 4.470 -0.000 0.000 0.219 492 S C 2.093 176.745 174.600 0.087 0.000 1.033 492 S CA 1.738 59.975 58.200 0.062 0.000 1.014 492 S CB -0.268 62.977 63.200 0.076 0.000 0.915 492 S HN 0.557 nan 8.310 nan 0.000 0.435 493 K N 0.373 120.884 120.400 0.184 0.000 2.160 493 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 493 K C 2.291 178.936 176.600 0.076 0.000 1.047 493 K CA 1.684 58.085 56.287 0.190 0.000 0.930 493 K CB -0.266 32.406 32.500 0.287 0.000 0.720 493 K HN 0.484 nan 8.250 nan 0.000 0.450 494 M N 0.635 120.264 119.600 0.048 0.000 2.200 494 M HA -0.144 4.336 4.480 -0.000 0.000 0.265 494 M C 1.872 178.170 176.300 -0.003 0.000 1.066 494 M CA 1.373 56.664 55.300 -0.016 0.000 1.127 494 M CB 0.140 32.764 32.600 0.042 0.000 1.379 494 M HN -0.044 nan 8.290 nan 0.000 0.420 495 V N 1.233 121.165 119.914 0.029 0.000 2.237 495 V HA -0.327 3.793 4.120 -0.000 0.000 0.245 495 V C 2.424 178.423 176.094 -0.159 0.000 1.046 495 V CA 2.144 64.387 62.300 -0.096 0.000 1.007 495 V CB -0.720 30.898 31.823 -0.343 0.000 0.638 495 V HN 0.538 nan 8.190 nan 0.000 0.445 496 M N -0.757 118.740 119.600 -0.171 0.000 2.195 496 M HA -0.230 4.250 4.480 -0.000 0.000 0.260 496 M C 2.306 178.654 176.300 0.080 0.000 1.066 496 M CA 1.703 56.954 55.300 -0.082 0.000 1.089 496 M CB -0.584 31.976 32.600 -0.067 0.000 1.377 496 M HN 0.220 nan 8.290 nan 0.000 0.411 497 K N -0.047 120.382 120.400 0.050 0.000 2.026 497 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 497 K C 1.812 178.482 176.600 0.116 0.000 1.048 497 K CA 1.807 58.108 56.287 0.024 0.000 0.929 497 K CB -0.457 31.973 32.500 -0.117 0.000 0.713 497 K HN 0.455 nan 8.250 nan 0.000 0.439 498 Y N -0.734 119.748 120.300 0.303 0.000 2.163 498 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 498 Y C 2.543 178.655 175.900 0.353 0.000 1.136 498 Y CA 0.821 59.138 58.100 0.362 0.000 1.147 498 Y CB -0.274 38.574 38.460 0.646 0.000 0.987 498 Y HN 0.208 nan 8.280 nan 0.000 0.509 499 W N -0.221 121.178 121.300 0.165 0.000 2.335 499 W HA -0.305 4.355 4.660 0.000 0.000 0.311 499 W C 2.607 179.154 176.519 0.047 0.000 1.213 499 W CA 0.887 58.268 57.345 0.060 0.000 1.274 499 W CB -0.458 29.004 29.460 0.003 0.000 1.148 499 W HN 0.089 nan 8.180 nan 0.000 0.498 500 A N 0.545 123.531 122.820 0.276 0.000 1.898 500 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 500 A C 1.693 179.339 177.584 0.103 0.000 1.181 500 A CA 1.695 53.811 52.037 0.132 0.000 0.620 500 A CB -1.005 18.052 19.000 0.095 0.000 0.819 500 A HN 0.232 nan 8.150 nan 0.000 0.442 501 N N -0.969 117.806 118.700 0.125 0.000 2.223 501 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 501 N C 1.326 176.872 175.510 0.060 0.000 1.016 501 N CA 1.294 54.393 53.050 0.082 0.000 0.863 501 N CB -0.549 37.996 38.487 0.096 0.000 0.983 501 N HN 0.540 nan 8.380 nan 0.000 0.429 502 F N 1.598 121.498 119.950 -0.084 0.000 2.206 502 F HA 0.076 4.603 4.527 0.000 0.000 0.298 502 F C 2.152 177.891 175.800 -0.100 0.000 1.090 502 F CA 0.807 58.700 58.000 -0.177 0.000 1.323 502 F CB -0.337 38.476 39.000 -0.311 0.000 1.028 502 F HN 0.009 nan 8.300 nan 0.000 0.492 503 A N 1.597 124.409 122.820 -0.014 0.000 1.877 503 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 503 A C 2.332 179.857 177.584 -0.098 0.000 1.186 503 A CA 1.970 53.964 52.037 -0.071 0.000 0.620 503 A CB -0.754 18.239 19.000 -0.012 0.000 0.822 503 A HN 0.559 nan 8.150 nan 0.000 0.443 504 R N -1.676 118.787 120.500 -0.062 0.000 2.210 504 R HA 0.122 4.462 4.340 -0.000 0.000 0.203 504 R C 0.629 176.877 176.300 -0.086 0.000 1.010 504 R CA 1.221 57.288 56.100 -0.055 0.000 1.008 504 R CB -0.185 30.105 30.300 -0.018 0.000 0.923 504 R HN 0.435 nan 8.270 nan 0.000 0.469 505 N N -0.097 118.531 118.700 -0.120 0.000 2.317 505 N HA 0.089 4.829 4.740 -0.000 0.000 0.199 505 N C 0.821 176.211 175.510 -0.200 0.000 1.145 505 N CA 0.926 53.907 53.050 -0.116 0.000 0.882 505 N CB 1.439 39.895 38.487 -0.052 0.000 1.113 505 N HN 0.423 nan 8.380 nan 0.000 0.486 506 G N 1.343 109.884 108.800 -0.432 0.000 2.143 506 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 506 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 506 G C -0.178 174.542 174.900 -0.300 0.000 0.981 506 G CA 0.110 44.782 45.100 -0.714 0.000 0.665 506 G HN 0.409 nan 8.290 nan 0.000 0.528 507 N N -0.141 118.480 118.700 -0.132 0.000 2.430 507 N HA 0.455 5.195 4.740 -0.000 0.000 0.290 507 N C -1.563 173.898 175.510 -0.081 0.000 1.063 507 N CA -1.591 51.427 53.050 -0.053 0.000 0.883 507 N CB 2.607 41.118 38.487 0.040 0.000 1.465 507 N HN -0.038 nan 8.380 nan 0.000 0.493 508 P HA -0.035 nan 4.420 nan 0.000 0.229 508 P C -0.241 177.169 177.300 0.182 0.000 1.160 508 P CA 0.389 63.380 63.100 -0.182 0.000 0.777 508 P CB 0.382 31.518 31.700 -0.939 0.000 0.814 509 N N 0.825 119.603 118.700 0.130 0.000 2.441 509 N HA 0.265 5.005 4.740 -0.000 0.000 0.251 509 N C 0.908 176.511 175.510 0.155 0.000 1.242 509 N CA 1.084 54.275 53.050 0.235 0.000 0.898 509 N CB 0.583 39.194 38.487 0.208 0.000 1.100 509 N HN 0.148 nan 8.380 nan 0.000 0.443 510 G N 0.168 109.054 108.800 0.143 0.000 2.559 510 G HA2 0.201 4.161 3.960 -0.000 0.000 0.291 510 G HA3 0.201 4.161 3.960 -0.000 0.000 0.291 510 G C -1.404 173.536 174.900 0.067 0.000 1.424 510 G CA -0.648 44.499 45.100 0.078 0.000 0.786 510 G HN 0.407 nan 8.290 nan 0.000 0.485 511 E N -0.475 119.753 120.200 0.046 0.000 2.354 511 E HA 0.420 4.770 4.350 -0.000 0.000 0.269 511 E C 1.063 177.679 176.600 0.028 0.000 1.036 511 E CA 0.803 57.228 56.400 0.042 0.000 0.876 511 E CB 1.198 30.919 29.700 0.035 0.000 1.009 511 E HN 1.570 nan 8.360 nan 0.000 0.416 512 G N 2.625 111.446 108.800 0.034 0.000 2.159 512 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 512 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 512 G C -0.043 174.868 174.900 0.018 0.000 0.977 512 G CA -0.098 45.017 45.100 0.024 0.000 0.652 512 G HN 0.364 nan 8.290 nan 0.000 0.531 513 L N 1.171 122.416 121.223 0.037 0.000 2.409 513 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 513 L C -1.799 175.187 176.870 0.192 0.000 0.980 513 L CA -2.272 52.600 54.840 0.053 0.000 0.826 513 L CB 1.997 43.980 42.059 -0.126 0.000 1.268 513 L HN -0.087 nan 8.230 nan 0.000 0.407 514 P HA -0.090 nan 4.420 nan 0.000 0.266 514 P C -0.642 176.835 177.300 0.295 0.000 1.186 514 P CA -0.240 62.991 63.100 0.218 0.000 0.767 514 P CB 0.642 32.447 31.700 0.176 0.000 0.820 515 Q N 1.588 121.518 119.800 0.218 0.000 2.315 515 Q HA 0.042 4.382 4.340 -0.000 0.000 0.289 515 Q C -1.380 174.804 176.000 0.306 0.000 1.044 515 Q CA 0.621 56.574 55.803 0.251 0.000 0.920 515 Q CB 0.133 28.975 28.738 0.172 0.000 1.214 515 Q HN 0.489 nan 8.270 nan 0.000 0.392 516 W N 8.231 129.630 121.300 0.166 0.000 2.413 516 W HA 0.444 5.104 4.660 0.000 0.000 0.308 516 W C -2.758 173.908 176.519 0.246 0.000 0.997 516 W CA -2.889 54.544 57.345 0.147 0.000 1.447 516 W CB 0.941 30.436 29.460 0.059 0.000 1.263 516 W HN 0.605 nan 8.180 nan 0.000 0.416 517 P HA 0.106 nan 4.420 nan 0.000 0.266 517 P C 0.024 177.535 177.300 0.352 0.000 1.195 517 P CA 0.456 63.769 63.100 0.353 0.000 0.768 517 P CB 0.727 32.543 31.700 0.193 0.000 0.838 518 A N 3.142 126.017 122.820 0.092 0.000 2.429 518 A HA 0.011 4.331 4.320 -0.000 0.000 0.242 518 A C -0.362 177.147 177.584 -0.126 0.000 1.088 518 A CA 0.075 51.921 52.037 -0.318 0.000 0.784 518 A CB -0.483 18.386 19.000 -0.219 0.000 1.038 518 A HN 0.582 nan 8.150 nan 0.000 0.501 519 Y N 1.890 121.994 120.300 -0.326 0.000 2.724 519 Y HA 0.274 4.824 4.550 -0.000 0.000 0.332 519 Y C 0.172 175.977 175.900 -0.158 0.000 1.276 519 Y CA -0.807 57.215 58.100 -0.131 0.000 1.597 519 Y CB -0.591 37.816 38.460 -0.088 0.000 1.584 519 Y HN 0.829 nan 8.280 nan 0.000 0.478 520 D N 0.267 120.491 120.400 -0.294 0.000 2.360 520 D HA -0.027 4.613 4.640 -0.000 0.000 0.289 520 D C 0.242 176.237 176.300 -0.508 0.000 1.183 520 D CA 0.096 53.945 54.000 -0.251 0.000 1.082 520 D CB 0.009 40.786 40.800 -0.037 0.000 1.146 520 D HN 0.302 nan 8.370 nan 0.000 0.545 521 Y N -1.006 119.193 120.300 -0.168 0.000 2.461 521 Y HA 0.262 4.812 4.550 0.000 0.000 0.277 521 Y C 1.193 177.008 175.900 -0.142 0.000 1.182 521 Y CA 0.088 58.095 58.100 -0.156 0.000 1.276 521 Y CB 0.134 38.545 38.460 -0.081 0.000 1.087 521 Y HN 0.107 nan 8.280 nan 0.000 0.519 522 K N 0.011 120.363 120.400 -0.081 0.000 2.374 522 K HA 0.030 4.350 4.320 -0.000 0.000 0.196 522 K C -0.033 176.504 176.600 -0.106 0.000 1.023 522 K CA 0.235 56.493 56.287 -0.049 0.000 1.103 522 K CB 0.398 32.888 32.500 -0.017 0.000 0.848 522 K HN 0.045 nan 8.250 nan 0.000 0.528 523 E N -0.131 119.879 120.200 -0.317 0.000 2.476 523 E HA -0.150 4.200 4.350 -0.000 0.000 0.251 523 E C 0.092 176.677 176.600 -0.024 0.000 1.130 523 E CA 0.972 57.118 56.400 -0.424 0.000 0.736 523 E CB -2.350 27.303 29.700 -0.078 0.000 1.298 523 E HN 0.527 nan 8.360 nan 0.000 0.400 524 G N 0.911 109.682 108.800 -0.050 0.000 2.313 524 G HA2 0.275 4.235 3.960 -0.000 0.000 0.250 524 G HA3 0.275 4.235 3.960 -0.000 0.000 0.250 524 G C -0.051 175.058 174.900 0.349 0.000 1.281 524 G CA 0.423 45.586 45.100 0.106 0.000 0.917 524 G HN 0.339 nan 8.290 nan 0.000 0.501 525 Y N 0.925 121.327 120.300 0.170 0.000 2.597 525 Y HA 0.678 5.228 4.550 -0.000 0.000 0.340 525 Y C -1.292 174.555 175.900 -0.089 0.000 1.097 525 Y CA -2.032 56.164 58.100 0.161 0.000 1.037 525 Y CB 1.348 39.916 38.460 0.179 0.000 1.305 525 Y HN 0.538 nan 8.280 nan 0.000 0.463 526 L N 2.775 123.813 121.223 -0.308 0.000 2.357 526 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 526 L C -0.459 176.275 176.870 -0.225 0.000 1.080 526 L CA -0.216 54.236 54.840 -0.647 0.000 0.803 526 L CB 1.593 42.673 42.059 -1.633 0.000 1.174 526 L HN 0.866 nan 8.230 nan 0.000 0.443 527 Q N 3.824 123.487 119.800 -0.227 0.000 2.394 527 Q HA 0.453 4.793 4.340 -0.000 0.000 0.259 527 Q C -1.378 174.581 176.000 -0.069 0.000 1.021 527 Q CA -0.602 55.179 55.803 -0.037 0.000 0.805 527 Q CB 1.341 30.038 28.738 -0.068 0.000 1.226 527 Q HN 0.652 nan 8.270 nan 0.000 0.476 528 I N 3.191 123.747 120.570 -0.023 0.000 2.412 528 I HA 0.830 5.000 4.170 -0.000 0.000 0.296 528 I C -0.101 175.904 176.117 -0.186 0.000 0.987 528 I CA 0.191 61.454 61.300 -0.062 0.000 1.180 528 I CB 1.578 39.588 38.000 0.017 0.000 1.340 528 I HN 0.671 nan 8.210 nan 0.000 0.455 529 G N 4.402 113.088 108.800 -0.190 0.000 2.393 529 G HA2 0.419 4.379 3.960 -0.000 0.000 0.264 529 G HA3 0.419 4.379 3.960 -0.000 0.000 0.264 529 G C 0.200 175.015 174.900 -0.143 0.000 1.221 529 G CA 0.034 44.978 45.100 -0.260 0.000 0.912 529 G HN 0.827 nan 8.290 nan 0.000 0.483 530 A N -0.738 122.013 122.820 -0.115 0.000 1.908 530 A HA 0.282 4.602 4.320 -0.000 0.000 0.218 530 A C 1.605 179.162 177.584 -0.044 0.000 1.181 530 A CA 2.829 54.825 52.037 -0.068 0.000 0.627 530 A CB -1.022 17.944 19.000 -0.057 0.000 0.818 530 A HN 2.018 nan 8.150 nan 0.000 0.445 531 T N -2.093 112.434 114.554 -0.045 0.000 2.815 531 T HA 0.542 4.892 4.350 -0.000 0.000 0.289 531 T C -0.619 174.064 174.700 -0.029 0.000 1.000 531 T CA -0.437 61.647 62.100 -0.027 0.000 0.958 531 T CB 1.232 70.087 68.868 -0.023 0.000 0.944 531 T HN 0.020 nan 8.240 nan 0.000 0.442 532 T N 4.835 119.383 114.554 -0.010 0.000 2.744 532 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 532 T C -0.336 174.356 174.700 -0.013 0.000 0.957 532 T CA -0.597 61.497 62.100 -0.009 0.000 1.002 532 T CB 1.070 69.963 68.868 0.042 0.000 0.919 532 T HN 0.725 nan 8.240 nan 0.000 0.468 533 Q N 1.055 120.823 119.800 -0.053 0.000 2.687 533 Q HA 0.800 5.140 4.340 -0.000 0.000 0.305 533 Q C -0.874 175.042 176.000 -0.139 0.000 1.006 533 Q CA -0.952 54.812 55.803 -0.065 0.000 0.763 533 Q CB 1.454 30.158 28.738 -0.057 0.000 1.506 533 Q HN 0.755 nan 8.270 nan 0.000 0.459 534 A N -0.087 122.648 122.820 -0.141 0.000 2.294 534 A HA 0.959 5.279 4.320 -0.000 0.000 0.330 534 A C -0.842 176.561 177.584 -0.301 0.000 1.133 534 A CA 0.352 52.253 52.037 -0.226 0.000 0.836 534 A CB 0.882 19.811 19.000 -0.118 0.000 1.190 534 A HN 0.754 nan 8.150 nan 0.000 0.492 535 A N 0.159 122.662 122.820 -0.528 0.000 2.733 535 A HA 0.840 5.160 4.320 -0.000 0.000 0.299 535 A C -0.802 176.508 177.584 -0.458 0.000 1.252 535 A CA -0.474 51.233 52.037 -0.549 0.000 0.677 535 A CB 0.889 19.436 19.000 -0.755 0.000 1.361 535 A HN 0.832 nan 8.150 nan 0.000 0.528 536 Q N -0.626 119.066 119.800 -0.180 0.000 2.590 536 Q HA 0.424 4.764 4.340 -0.000 0.000 0.295 536 Q C -1.483 174.732 176.000 0.358 0.000 0.973 536 Q CA -1.154 54.721 55.803 0.119 0.000 0.768 536 Q CB 1.620 30.384 28.738 0.044 0.000 1.479 536 Q HN 0.545 nan 8.270 nan 0.000 0.419 537 K N 1.186 121.747 120.400 0.269 0.000 4.838 537 K HA -0.205 4.115 4.320 -0.000 0.000 0.300 537 K C -0.955 175.771 176.600 0.209 0.000 0.861 537 K CA 0.285 56.691 56.287 0.200 0.000 0.929 537 K CB -1.222 31.353 32.500 0.125 0.000 1.772 537 K HN 0.488 nan 8.250 nan 0.000 0.422 538 L N 2.902 124.192 121.223 0.112 0.000 2.319 538 L HA 0.112 4.452 4.340 -0.000 0.000 0.280 538 L C 0.675 177.509 176.870 -0.059 0.000 1.099 538 L CA 0.429 55.134 54.840 -0.224 0.000 0.828 538 L CB 0.510 42.132 42.059 -0.728 0.000 1.150 538 L HN 0.392 nan 8.230 nan 0.000 0.442 539 K N 2.972 123.356 120.400 -0.027 0.000 3.016 539 K HA -0.283 4.037 4.320 -0.000 0.000 0.262 539 K C 0.882 177.533 176.600 0.086 0.000 1.043 539 K CA 1.210 57.523 56.287 0.042 0.000 0.761 539 K CB -1.389 31.130 32.500 0.032 0.000 1.230 539 K HN 0.950 nan 8.250 nan 0.000 0.485 540 D N 1.028 121.478 120.400 0.083 0.000 2.123 540 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 540 D C 1.664 178.022 176.300 0.096 0.000 0.976 540 D CA 1.455 55.511 54.000 0.094 0.000 0.831 540 D CB 0.379 41.230 40.800 0.085 0.000 0.974 540 D HN 0.279 nan 8.370 nan 0.000 0.469 541 K N 1.260 121.706 120.400 0.077 0.000 2.025 541 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 541 K C 1.945 178.606 176.600 0.103 0.000 1.049 541 K CA 1.515 57.837 56.287 0.058 0.000 0.933 541 K CB -0.382 32.122 32.500 0.006 0.000 0.714 541 K HN -0.020 nan 8.250 nan 0.000 0.438 542 E N -0.017 120.273 120.200 0.150 0.000 2.077 542 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 542 E C 1.990 178.858 176.600 0.447 0.000 0.989 542 E CA 1.422 58.013 56.400 0.319 0.000 0.800 542 E CB -0.328 29.597 29.700 0.376 0.000 0.746 542 E HN 0.086 nan 8.360 nan 0.000 0.452 543 V N 0.997 121.095 119.914 0.308 0.000 2.343 543 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 543 V C 2.202 178.448 176.094 0.254 0.000 1.051 543 V CA 1.796 64.272 62.300 0.294 0.000 1.036 543 V CB -0.881 31.057 31.823 0.191 0.000 0.654 543 V HN 0.365 nan 8.190 nan 0.000 0.451 544 A N -0.147 122.783 122.820 0.183 0.000 1.883 544 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 544 A C 2.125 179.766 177.584 0.095 0.000 1.186 544 A CA 2.161 54.273 52.037 0.126 0.000 0.624 544 A CB -0.790 18.268 19.000 0.096 0.000 0.822 544 A HN 0.545 nan 8.150 nan 0.000 0.444 545 F N -0.930 118.976 119.950 -0.074 0.000 2.161 545 F HA -0.157 4.370 4.527 0.000 0.000 0.300 545 F C 1.798 177.380 175.800 -0.363 0.000 1.089 545 F CA 1.351 59.196 58.000 -0.257 0.000 1.282 545 F CB -0.448 38.305 39.000 -0.411 0.000 1.010 545 F HN 0.403 nan 8.300 nan 0.000 0.485 546 W N -0.399 120.664 121.300 -0.395 0.000 2.480 546 W HA -0.016 4.644 4.660 -0.000 0.000 0.299 546 W C 2.884 179.199 176.519 -0.340 0.000 1.187 546 W CA 1.428 58.348 57.345 -0.709 0.000 1.347 546 W CB -1.195 27.935 29.460 -0.550 0.000 1.121 546 W HN -0.107 nan 8.180 nan 0.000 0.533 547 T N 0.005 114.695 114.554 0.227 0.000 2.849 547 T HA -0.269 4.081 4.350 -0.000 0.000 0.270 547 T C 1.619 176.406 174.700 0.145 0.000 1.066 547 T CA 2.017 64.282 62.100 0.276 0.000 1.130 547 T CB -0.169 68.826 68.868 0.212 0.000 0.864 547 T HN 0.245 nan 8.240 nan 0.000 0.481 548 E N -0.585 119.614 120.200 -0.002 0.000 2.060 548 E HA -0.042 4.308 4.350 -0.000 0.000 0.189 548 E C 2.201 178.732 176.600 -0.116 0.000 0.974 548 E CA 0.658 57.032 56.400 -0.044 0.000 0.808 548 E CB -0.250 29.412 29.700 -0.064 0.000 0.768 548 E HN 0.404 nan 8.360 nan 0.000 0.453 549 L N 0.726 121.733 121.223 -0.361 0.000 2.013 549 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 549 L C 1.810 178.587 176.870 -0.154 0.000 1.073 549 L CA 1.677 56.247 54.840 -0.450 0.000 0.753 549 L CB -0.661 40.790 42.059 -1.014 0.000 0.890 549 L HN 0.367 nan 8.230 nan 0.000 0.432 550 W N -0.797 120.493 121.300 -0.017 0.000 2.937 550 W HA 0.181 4.841 4.660 -0.000 0.000 0.245 550 W C 2.230 178.765 176.519 0.027 0.000 1.306 550 W CA 0.636 58.005 57.345 0.041 0.000 1.470 550 W CB -0.970 28.541 29.460 0.084 0.000 1.132 550 W HN 0.390 nan 8.180 nan 0.000 0.675 551 A N 0.644 123.580 122.820 0.193 0.000 1.878 551 A HA -0.110 4.210 4.320 -0.000 0.000 0.213 551 A C 2.022 179.658 177.584 0.087 0.000 1.192 551 A CA 0.988 53.100 52.037 0.126 0.000 0.619 551 A CB -0.419 18.632 19.000 0.086 0.000 0.837 551 A HN 0.137 nan 8.150 nan 0.000 0.446 552 K N 0.425 120.859 120.400 0.056 0.000 2.160 552 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 552 K C 1.185 177.818 176.600 0.055 0.000 1.047 552 K CA 1.617 57.926 56.287 0.038 0.000 0.930 552 K CB -0.164 32.341 32.500 0.008 0.000 0.720 552 K HN 0.853 nan 8.250 nan 0.000 0.450 553 E N -0.111 120.142 120.200 0.088 0.000 2.423 553 E HA 0.211 4.561 4.350 -0.000 0.000 0.198 553 E C 0.915 177.569 176.600 0.091 0.000 1.038 553 E CA -0.027 56.427 56.400 0.091 0.000 1.011 553 E CB 0.652 30.425 29.700 0.122 0.000 1.118 553 E HN 0.166 nan 8.360 nan 0.000 0.451 554 A N 0.967 123.836 122.820 0.082 0.000 2.123 554 A HA 0.414 4.734 4.320 -0.000 0.000 0.214 554 A C 1.726 179.342 177.584 0.052 0.000 1.152 554 A CA 0.696 52.775 52.037 0.071 0.000 0.728 554 A CB 0.167 19.210 19.000 0.071 0.000 0.814 554 A HN 0.431 nan 8.150 nan 0.000 0.464 555 A N -1.008 121.840 122.820 0.047 0.000 2.602 555 A HA 0.508 4.828 4.320 -0.000 0.000 0.238 555 A C 0.463 178.066 177.584 0.032 0.000 0.863 555 A CA -0.246 51.813 52.037 0.036 0.000 1.148 555 A CB -0.188 18.831 19.000 0.031 0.000 1.227 555 A HN 0.263 nan 8.150 nan 0.000 0.460 556 R N 0.000 120.522 120.500 0.037 0.000 2.786 556 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 556 R CA 0.000 56.119 56.100 0.031 0.000 0.921 556 R CB 0.000 30.320 30.300 0.034 0.000 0.687 556 R HN 0.000 nan 8.270 nan 0.000 0.535