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 3a3w_1_A DATA FIRST_RESID 33 DATA SEQUENCE TGDLINTVRG PIPVSEAGFT LTHEHICASS AGFLRAWPEF FGSRKALVEK DATA SEQUENCE AVRGLRHARA AGVQTIVDVS TFDIGRDVRL LAEVSQAADV HIVAATGLWF DATA SEQUENCE DPPLSMRMRS VEELTQFFLR EIQHGIEDTG IRAGIIXVAT TGKATPFQEL DATA SEQUENCE VLRAAARASL ATGVPVTTHT SASPRGGEQQ AAIFESEGLS PSRVCIGHSD DATA SEQUENCE DTDDLSYLTG LAARGYLVGL DRMPYSATGL EGNASALALF STRSWQTRAL DATA SEQUENCE LIKALIDRGY KDRILVSHDW LFGFSSYVTN IMDVMDRINP DGMAFVPLRV DATA SEQUENCE IPFLREKGVP PETLAGVTVA NPARFLSPT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.690 174.700 -0.017 0.000 1.109 33 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 33 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 34 G N 2.202 110.991 108.800 -0.019 0.000 2.399 34 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.216 34 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.216 34 G C -0.282 174.603 174.900 -0.026 0.000 1.096 34 G CA 0.231 45.318 45.100 -0.020 0.000 0.650 34 G HN 1.044 nan 8.290 nan 0.000 0.512 35 D N 1.695 122.078 120.400 -0.029 0.000 2.455 35 D HA 0.528 5.165 4.640 -0.005 0.000 0.241 35 D C 0.787 177.061 176.300 -0.043 0.000 1.138 35 D CA 0.500 54.479 54.000 -0.036 0.000 0.877 35 D CB 0.822 41.600 40.800 -0.037 0.000 1.187 35 D HN 0.493 nan 8.370 nan 0.000 0.451 36 L N 2.024 123.219 121.223 -0.048 0.000 2.354 36 L HA 0.595 4.932 4.340 -0.005 0.000 0.269 36 L C 0.051 176.881 176.870 -0.066 0.000 1.005 36 L CA -1.164 53.642 54.840 -0.056 0.000 0.819 36 L CB 1.586 43.616 42.059 -0.048 0.000 1.311 36 L HN 0.307 nan 8.230 nan 0.000 0.423 37 I N -1.091 119.433 120.570 -0.077 0.000 2.569 37 I HA 0.477 4.644 4.170 -0.005 0.000 0.296 37 I C -0.814 175.257 176.117 -0.077 0.000 1.028 37 I CA -0.663 60.587 61.300 -0.083 0.000 1.082 37 I CB 2.001 39.947 38.000 -0.090 0.000 1.264 37 I HN 0.525 nan 8.210 nan 0.000 0.429 38 N N 3.604 122.262 118.700 -0.069 0.000 2.470 38 N HA 0.372 5.109 4.740 -0.005 0.000 0.268 38 N C -0.195 175.286 175.510 -0.048 0.000 1.136 38 N CA -0.098 52.919 53.050 -0.056 0.000 0.961 38 N CB 1.118 39.573 38.487 -0.053 0.000 1.067 38 N HN 0.845 nan 8.380 nan 0.000 0.468 39 T N -2.488 112.048 114.554 -0.030 0.000 2.927 39 T HA 0.265 4.612 4.350 -0.005 0.000 0.286 39 T C 1.212 175.917 174.700 0.008 0.000 1.040 39 T CA -0.928 61.172 62.100 -0.001 0.000 1.010 39 T CB 0.989 69.876 68.868 0.031 0.000 1.177 39 T HN 0.184 nan 8.240 nan 0.000 0.546 40 V N -1.028 118.899 119.914 0.022 0.000 3.305 40 V HA 0.223 4.340 4.120 -0.005 0.000 0.269 40 V C 1.658 177.764 176.094 0.020 0.000 1.157 40 V CA 0.753 63.063 62.300 0.017 0.000 1.157 40 V CB -1.279 30.557 31.823 0.021 0.000 0.772 40 V HN 0.813 nan 8.190 nan 0.000 0.498 41 R N 0.941 121.462 120.500 0.035 0.000 2.468 41 R HA 0.569 4.905 4.340 -0.005 0.000 0.280 41 R C 0.849 177.163 176.300 0.024 0.000 0.963 41 R CA 0.520 56.639 56.100 0.033 0.000 1.083 41 R CB 0.744 31.074 30.300 0.050 0.000 1.200 41 R HN 0.741 nan 8.270 nan 0.000 0.541 42 G N 1.444 110.250 108.800 0.011 0.000 2.422 42 G HA2 -0.150 3.806 3.960 -0.005 0.000 0.607 42 G HA3 -0.150 3.806 3.960 -0.005 0.000 0.607 42 G C -2.931 171.962 174.900 -0.012 0.000 1.270 42 G CA -1.282 43.817 45.100 -0.002 0.000 0.992 42 G HN -0.073 nan 8.290 nan 0.000 0.499 43 P HA 0.509 nan 4.420 nan 0.000 0.271 43 P C -0.016 177.258 177.300 -0.044 0.000 1.216 43 P CA 0.143 63.221 63.100 -0.037 0.000 0.771 43 P CB 0.826 32.507 31.700 -0.033 0.000 0.864 44 I N -0.011 120.512 120.570 -0.079 0.000 2.785 44 I HA 0.661 4.828 4.170 -0.005 0.000 0.302 44 I C -2.986 173.071 176.117 -0.100 0.000 1.069 44 I CA -3.711 57.522 61.300 -0.110 0.000 1.045 44 I CB 2.307 40.156 38.000 -0.253 0.000 1.236 44 I HN -0.019 nan 8.210 nan 0.000 0.429 45 P HA 0.098 nan 4.420 nan 0.000 0.267 45 P C 0.999 178.250 177.300 -0.080 0.000 1.205 45 P CA -0.260 62.802 63.100 -0.063 0.000 0.765 45 P CB 1.134 32.811 31.700 -0.039 0.000 0.828 46 V N 2.874 122.749 119.914 -0.065 0.000 2.317 46 V HA -0.296 3.821 4.120 -0.005 0.000 0.251 46 V C 2.227 178.295 176.094 -0.043 0.000 1.065 46 V CA 2.863 65.128 62.300 -0.058 0.000 1.049 46 V CB -1.317 30.481 31.823 -0.043 0.000 0.651 46 V HN 0.728 nan 8.190 nan 0.000 0.450 47 S N -0.674 115.007 115.700 -0.031 0.000 2.507 47 S HA -0.137 4.330 4.470 -0.005 0.000 0.235 47 S C 1.555 176.152 174.600 -0.005 0.000 0.988 47 S CA 1.267 59.459 58.200 -0.014 0.000 0.944 47 S CB -0.379 62.815 63.200 -0.009 0.000 0.762 47 S HN 0.764 nan 8.310 nan 0.000 0.526 48 E N 0.756 120.942 120.200 -0.023 0.000 2.479 48 E HA 0.290 4.637 4.350 -0.005 0.000 0.193 48 E C 2.019 178.617 176.600 -0.003 0.000 1.049 48 E CA 0.359 56.759 56.400 -0.000 0.000 0.870 48 E CB -0.062 29.635 29.700 -0.006 0.000 0.944 48 E HN 0.711 nan 8.360 nan 0.000 0.492 49 A N 1.563 124.357 122.820 -0.042 0.000 1.933 49 A HA 0.046 4.363 4.320 -0.005 0.000 0.218 49 A C 1.620 179.266 177.584 0.104 0.000 1.175 49 A CA 1.310 53.343 52.037 -0.006 0.000 0.628 49 A CB -0.873 18.114 19.000 -0.022 0.000 0.814 49 A HN 0.351 nan 8.150 nan 0.000 0.444 50 G N -1.146 107.703 108.800 0.082 0.000 2.582 50 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.288 50 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.288 50 G C 0.061 175.048 174.900 0.145 0.000 1.247 50 G CA 0.173 45.342 45.100 0.115 0.000 0.972 50 G HN 1.076 nan 8.290 nan 0.000 0.557 51 F N 3.033 123.009 119.950 0.043 0.000 2.538 51 F HA 0.495 5.019 4.527 -0.005 0.000 0.382 51 F C 0.861 176.695 175.800 0.056 0.000 1.069 51 F CA 0.754 58.778 58.000 0.040 0.000 1.138 51 F CB 0.229 39.247 39.000 0.029 0.000 1.068 51 F HN 0.430 nan 8.300 nan 0.000 0.556 52 T N 7.821 122.467 114.554 0.155 0.000 2.812 52 T HA 0.456 4.803 4.350 -0.005 0.000 0.282 52 T C -0.361 174.434 174.700 0.158 0.000 0.990 52 T CA -0.620 61.585 62.100 0.174 0.000 0.960 52 T CB 1.074 69.995 68.868 0.088 0.000 0.948 52 T HN 0.356 nan 8.240 nan 0.000 0.438 53 L N 3.626 124.989 121.223 0.233 0.000 2.261 53 L HA 0.315 4.652 4.340 -0.005 0.000 0.289 53 L C 1.734 178.697 176.870 0.155 0.000 1.059 53 L CA -0.545 54.425 54.840 0.218 0.000 0.816 53 L CB 0.872 43.115 42.059 0.307 0.000 1.191 53 L HN 0.848 nan 8.230 nan 0.000 0.431 54 T N -2.130 112.497 114.554 0.122 0.000 3.081 54 T HA -0.019 4.328 4.350 -0.005 0.000 0.250 54 T C 0.469 175.245 174.700 0.126 0.000 1.100 54 T CA 0.326 62.494 62.100 0.115 0.000 1.038 54 T CB -0.261 68.659 68.868 0.086 0.000 0.962 54 T HN 0.593 nan 8.240 nan 0.000 0.516 55 H N 0.710 119.800 119.070 0.033 0.000 3.108 55 H HA 0.477 5.029 4.556 -0.005 0.000 0.301 55 H C -1.130 174.183 175.328 -0.025 0.000 1.139 55 H CA -0.554 55.484 56.048 -0.016 0.000 1.552 55 H CB 0.562 30.333 29.762 0.016 0.000 1.663 55 H HN 0.043 nan 8.280 nan 0.000 0.517 56 E N 2.600 122.743 120.200 -0.096 0.000 2.446 56 E HA 0.334 4.681 4.350 -0.005 0.000 0.276 56 E C -0.944 175.379 176.600 -0.462 0.000 0.969 56 E CA -0.902 55.453 56.400 -0.074 0.000 0.800 56 E CB 2.110 31.849 29.700 0.067 0.000 1.341 56 E HN 0.604 nan 8.360 nan 0.000 0.460 57 H N 0.845 119.886 119.070 -0.049 0.000 2.771 57 H HA 0.306 4.859 4.556 -0.005 0.000 0.361 57 H C 1.018 176.294 175.328 -0.086 0.000 1.108 57 H CA -0.579 55.398 56.048 -0.118 0.000 1.201 57 H CB 1.863 31.488 29.762 -0.229 0.000 1.681 57 H HN 0.285 nan 8.280 nan 0.000 0.534 58 I N 0.584 121.217 120.570 0.104 0.000 2.233 58 I HA -0.120 4.046 4.170 -0.005 0.000 0.243 58 I C 1.234 177.415 176.117 0.107 0.000 1.093 58 I CA 1.197 62.617 61.300 0.200 0.000 1.380 58 I CB -0.105 37.991 38.000 0.160 0.000 1.067 58 I HN 0.347 nan 8.210 nan 0.000 0.413 59 C N 1.320 120.624 119.300 0.006 0.000 2.642 59 C HA 0.751 5.208 4.460 -0.005 0.000 0.344 59 C C -0.056 174.858 174.990 -0.127 0.000 1.110 59 C CA -0.832 58.144 59.018 -0.070 0.000 1.298 59 C CB 0.473 28.120 27.740 -0.155 0.000 1.827 59 C HN 0.420 nan 8.230 nan 0.000 0.467 60 A N 4.903 127.596 122.820 -0.213 0.000 2.260 60 A HA 0.727 5.043 4.320 -0.005 0.000 0.312 60 A C 0.208 177.745 177.584 -0.079 0.000 1.321 60 A CA 0.194 52.016 52.037 -0.359 0.000 0.928 60 A CB 0.771 19.328 19.000 -0.739 0.000 1.158 60 A HN 1.142 nan 8.150 nan 0.000 0.542 61 S N 1.490 117.122 115.700 -0.113 0.000 3.952 61 S HA 0.843 5.310 4.470 -0.005 0.000 0.293 61 S C -0.205 174.332 174.600 -0.106 0.000 1.090 61 S CA -0.090 58.079 58.200 -0.051 0.000 1.264 61 S CB 1.153 64.425 63.200 0.119 0.000 1.393 61 S HN 0.824 nan 8.310 nan 0.000 0.757 62 S N 0.338 115.999 115.700 -0.066 0.000 2.588 62 S HA 0.762 5.229 4.470 -0.005 0.000 0.275 62 S C -0.807 173.779 174.600 -0.023 0.000 1.130 62 S CA -0.230 57.948 58.200 -0.038 0.000 0.855 62 S CB 1.468 64.643 63.200 -0.042 0.000 1.116 62 S HN 1.058 nan 8.310 nan 0.000 0.472 63 A N 0.651 123.360 122.820 -0.185 0.000 2.567 63 A HA 0.463 4.780 4.320 -0.005 0.000 0.240 63 A C 1.565 179.109 177.584 -0.067 0.000 1.053 63 A CA 0.823 52.644 52.037 -0.360 0.000 0.755 63 A CB -1.233 17.212 19.000 -0.925 0.000 0.978 63 A HN 2.090 nan 8.150 nan 0.000 0.507 64 G N 1.294 110.095 108.800 0.001 0.000 2.245 64 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.264 64 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.264 64 G C 0.851 175.850 174.900 0.164 0.000 0.985 64 G CA 1.115 46.269 45.100 0.091 0.000 0.625 64 G HN 1.267 nan 8.290 nan 0.000 0.536 65 F N 0.645 120.636 119.950 0.069 0.000 2.128 65 F HA 0.271 4.795 4.527 -0.005 0.000 0.295 65 F C 2.438 178.374 175.800 0.226 0.000 1.100 65 F CA 1.932 60.017 58.000 0.141 0.000 1.260 65 F CB -0.238 38.822 39.000 0.099 0.000 1.009 65 F HN 0.191 nan 8.300 nan 0.000 0.476 66 L N 0.981 122.440 121.223 0.393 0.000 2.079 66 L HA -0.191 4.146 4.340 -0.005 0.000 0.210 66 L C 2.509 179.476 176.870 0.162 0.000 1.081 66 L CA 1.867 56.889 54.840 0.304 0.000 0.752 66 L CB -0.857 41.288 42.059 0.144 0.000 0.896 66 L HN 0.183 nan 8.230 nan 0.000 0.433 67 R N -0.953 119.615 120.500 0.115 0.000 2.073 67 R HA -0.046 4.291 4.340 -0.005 0.000 0.229 67 R C 2.077 178.411 176.300 0.057 0.000 1.120 67 R CA 1.158 57.306 56.100 0.080 0.000 0.967 67 R CB -0.265 30.079 30.300 0.073 0.000 0.862 67 R HN 0.452 nan 8.270 nan 0.000 0.436 68 A N -0.628 122.208 122.820 0.026 0.000 2.016 68 A HA -0.082 4.234 4.320 -0.005 0.000 0.217 68 A C 0.603 178.184 177.584 -0.005 0.000 1.162 68 A CA 0.570 52.597 52.037 -0.017 0.000 0.662 68 A CB -0.053 18.921 19.000 -0.043 0.000 0.812 68 A HN 0.564 nan 8.150 nan 0.000 0.450 69 W N 0.561 121.682 121.300 -0.298 0.000 1.375 69 W HA 0.354 5.011 4.660 -0.006 0.000 0.310 69 W C -2.601 173.865 176.519 -0.087 0.000 0.887 69 W CA -2.099 55.055 57.345 -0.318 0.000 1.672 69 W CB 0.903 29.927 29.460 -0.728 0.000 1.824 69 W HN 0.133 nan 8.180 nan 0.000 0.448 70 P HA -0.180 nan 4.420 nan 0.000 0.220 70 P C 0.885 178.378 177.300 0.322 0.000 1.148 70 P CA 1.736 65.033 63.100 0.328 0.000 0.803 70 P CB 0.496 32.322 31.700 0.210 0.000 0.782 71 E N -0.852 119.507 120.200 0.264 0.000 2.265 71 E HA -0.127 4.220 4.350 -0.005 0.000 0.196 71 E C 1.613 178.227 176.600 0.024 0.000 0.996 71 E CA 0.498 57.008 56.400 0.183 0.000 0.832 71 E CB -1.236 28.604 29.700 0.233 0.000 0.756 71 E HN 0.236 nan 8.360 nan 0.000 0.491 72 F N -0.122 119.606 119.950 -0.369 0.000 2.192 72 F HA -0.182 4.342 4.527 -0.005 0.000 0.301 72 F C 0.884 176.366 175.800 -0.529 0.000 1.079 72 F CA 1.189 58.740 58.000 -0.747 0.000 1.303 72 F CB 0.054 38.311 39.000 -1.238 0.000 1.024 72 F HN -0.023 nan 8.300 nan 0.000 0.494 73 F N -0.005 119.962 119.950 0.028 0.000 2.668 73 F HA 0.375 4.899 4.527 -0.005 0.000 0.297 73 F C 1.591 177.380 175.800 -0.019 0.000 1.124 73 F CA 0.385 58.402 58.000 0.029 0.000 1.353 73 F CB 0.123 39.212 39.000 0.147 0.000 0.992 73 F HN 0.158 nan 8.300 nan 0.000 0.524 74 G N 0.656 109.486 108.800 0.050 0.000 4.655 74 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.220 74 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.220 74 G C 0.324 175.282 174.900 0.097 0.000 1.403 74 G CA 0.258 45.387 45.100 0.049 0.000 0.931 74 G HN 0.846 nan 8.290 nan 0.000 0.654 75 S N -1.383 114.401 115.700 0.139 0.000 2.611 75 S HA 0.689 5.156 4.470 -0.005 0.000 0.268 75 S C 0.378 175.063 174.600 0.141 0.000 1.156 75 S CA 0.591 58.872 58.200 0.134 0.000 0.817 75 S CB 1.733 64.984 63.200 0.085 0.000 1.122 75 S HN 0.907 nan 8.310 nan 0.000 0.466 76 R N 1.027 121.595 120.500 0.114 0.000 2.081 76 R HA -0.080 4.257 4.340 -0.005 0.000 0.235 76 R C 2.125 178.446 176.300 0.036 0.000 1.131 76 R CA 1.877 58.016 56.100 0.066 0.000 0.960 76 R CB -0.466 29.866 30.300 0.053 0.000 0.856 76 R HN 0.768 nan 8.270 nan 0.000 0.436 77 K N -0.118 120.306 120.400 0.039 0.000 2.063 77 K HA -0.140 4.177 4.320 -0.005 0.000 0.208 77 K C 1.901 178.512 176.600 0.019 0.000 1.048 77 K CA 1.560 57.861 56.287 0.022 0.000 0.928 77 K CB -0.185 32.329 32.500 0.023 0.000 0.713 77 K HN 0.271 nan 8.250 nan 0.000 0.442 78 A N 1.058 123.900 122.820 0.038 0.000 1.933 78 A HA -0.135 4.181 4.320 -0.005 0.000 0.218 78 A C 2.025 179.631 177.584 0.037 0.000 1.175 78 A CA 1.309 53.369 52.037 0.039 0.000 0.628 78 A CB -0.565 18.470 19.000 0.058 0.000 0.814 78 A HN 0.400 nan 8.150 nan 0.000 0.444 79 L N -0.086 121.163 121.223 0.044 0.000 2.056 79 L HA -0.090 4.247 4.340 -0.005 0.000 0.207 79 L C 2.366 179.219 176.870 -0.029 0.000 1.078 79 L CA 1.854 56.702 54.840 0.013 0.000 0.749 79 L CB -0.579 41.438 42.059 -0.070 0.000 0.901 79 L HN 0.142 nan 8.230 nan 0.000 0.433 80 V N -0.103 119.791 119.914 -0.034 0.000 2.287 80 V HA -0.320 3.797 4.120 -0.005 0.000 0.248 80 V C 2.545 178.594 176.094 -0.076 0.000 1.053 80 V CA 2.204 64.473 62.300 -0.052 0.000 1.027 80 V CB -0.661 31.142 31.823 -0.034 0.000 0.646 80 V HN 0.513 nan 8.190 nan 0.000 0.447 81 E N -0.227 119.941 120.200 -0.053 0.000 2.077 81 E HA -0.259 4.088 4.350 -0.005 0.000 0.193 81 E C 2.305 178.848 176.600 -0.095 0.000 0.989 81 E CA 1.388 57.751 56.400 -0.062 0.000 0.800 81 E CB -0.171 29.510 29.700 -0.032 0.000 0.746 81 E HN 0.529 nan 8.360 nan 0.000 0.452 82 K N 0.736 121.089 120.400 -0.079 0.000 2.026 82 K HA -0.162 4.155 4.320 -0.005 0.000 0.208 82 K C 2.120 178.513 176.600 -0.345 0.000 1.048 82 K CA 1.279 57.505 56.287 -0.102 0.000 0.929 82 K CB -0.113 32.399 32.500 0.020 0.000 0.713 82 K HN 0.088 nan 8.250 nan 0.000 0.439 83 A N 0.594 123.171 122.820 -0.405 0.000 1.902 83 A HA -0.097 4.220 4.320 -0.005 0.000 0.217 83 A C 2.240 179.443 177.584 -0.635 0.000 1.181 83 A CA 1.590 53.136 52.037 -0.818 0.000 0.623 83 A CB -0.606 18.211 19.000 -0.306 0.000 0.818 83 A HN 0.185 nan 8.150 nan 0.000 0.443 84 V N -0.007 119.717 119.914 -0.317 0.000 2.343 84 V HA -0.255 3.861 4.120 -0.005 0.000 0.247 84 V C 2.645 178.620 176.094 -0.198 0.000 1.051 84 V CA 2.170 64.346 62.300 -0.207 0.000 1.036 84 V CB -0.804 30.945 31.823 -0.123 0.000 0.654 84 V HN 0.512 nan 8.190 nan 0.000 0.451 85 R N 0.038 120.419 120.500 -0.199 0.000 2.073 85 R HA -0.128 4.209 4.340 -0.005 0.000 0.234 85 R C 2.499 178.720 176.300 -0.132 0.000 1.134 85 R CA 1.590 57.609 56.100 -0.135 0.000 0.952 85 R CB -0.943 29.291 30.300 -0.109 0.000 0.850 85 R HN 0.593 nan 8.270 nan 0.000 0.433 86 G N 1.108 109.734 108.800 -0.290 0.000 2.446 86 G HA2 -0.240 3.716 3.960 -0.005 0.000 0.217 86 G HA3 -0.240 3.716 3.960 -0.005 0.000 0.217 86 G C 1.436 176.329 174.900 -0.012 0.000 1.168 86 G CA 0.505 45.504 45.100 -0.168 0.000 0.771 86 G HN 0.136 nan 8.290 nan 0.000 0.551 87 L N -0.473 120.657 121.223 -0.156 0.000 2.156 87 L HA 0.047 4.384 4.340 -0.005 0.000 0.208 87 L C 3.162 180.022 176.870 -0.017 0.000 1.095 87 L CA 0.583 55.414 54.840 -0.015 0.000 0.770 87 L CB -0.301 41.737 42.059 -0.035 0.000 0.914 87 L HN 0.192 nan 8.230 nan 0.000 0.439 88 R N -1.065 119.413 120.500 -0.037 0.000 2.096 88 R HA -0.209 4.128 4.340 -0.005 0.000 0.235 88 R C 2.272 178.588 176.300 0.026 0.000 1.127 88 R CA 1.277 57.367 56.100 -0.017 0.000 0.968 88 R CB -0.373 29.912 30.300 -0.025 0.000 0.861 88 R HN 0.320 nan 8.270 nan 0.000 0.440 89 H N 0.689 119.727 119.070 -0.055 0.000 2.321 89 H HA -0.005 4.548 4.556 -0.005 0.000 0.300 89 H C 1.851 177.146 175.328 -0.055 0.000 1.087 89 H CA 1.832 57.852 56.048 -0.047 0.000 1.319 89 H CB -0.203 29.540 29.762 -0.031 0.000 1.379 89 H HN 0.215 nan 8.280 nan 0.000 0.501 90 A N 0.559 123.328 122.820 -0.085 0.000 1.908 90 A HA -0.208 4.109 4.320 -0.005 0.000 0.218 90 A C 2.441 179.924 177.584 -0.169 0.000 1.181 90 A CA 1.966 53.911 52.037 -0.152 0.000 0.627 90 A CB -0.615 18.370 19.000 -0.025 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.445 91 R N 0.155 120.594 120.500 -0.101 0.000 2.081 91 R HA -0.041 4.296 4.340 -0.005 0.000 0.235 91 R C 2.125 178.353 176.300 -0.119 0.000 1.131 91 R CA 1.973 58.015 56.100 -0.096 0.000 0.960 91 R CB -0.825 29.438 30.300 -0.063 0.000 0.856 91 R HN 0.383 nan 8.270 nan 0.000 0.436 92 A N 0.124 122.874 122.820 -0.117 0.000 1.972 92 A HA -0.025 4.292 4.320 -0.005 0.000 0.219 92 A C 2.232 179.718 177.584 -0.163 0.000 1.169 92 A CA 1.653 53.624 52.037 -0.109 0.000 0.635 92 A CB -0.858 18.101 19.000 -0.068 0.000 0.810 92 A HN 0.496 nan 8.150 nan 0.000 0.446 93 A N -2.215 120.454 122.820 -0.252 0.000 2.206 93 A HA 0.409 4.725 4.320 -0.005 0.000 0.211 93 A C 1.718 179.106 177.584 -0.326 0.000 1.158 93 A CA 1.336 53.197 52.037 -0.295 0.000 0.761 93 A CB -0.644 18.127 19.000 -0.381 0.000 0.801 93 A HN 1.801 nan 8.150 nan 0.000 0.473 94 G N -2.210 106.413 108.800 -0.294 0.000 2.192 94 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.193 94 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.193 94 G C 0.091 174.773 174.900 -0.363 0.000 0.999 94 G CA -0.074 44.845 45.100 -0.302 0.000 0.659 94 G HN 0.629 nan 8.290 nan 0.000 0.503 95 V N 1.460 121.151 119.914 -0.372 0.000 2.508 95 V HA 0.328 4.445 4.120 -0.005 0.000 0.281 95 V C 1.248 177.346 176.094 0.008 0.000 1.041 95 V CA 0.910 63.101 62.300 -0.180 0.000 1.016 95 V CB 1.406 33.168 31.823 -0.101 0.000 0.984 95 V HN 0.492 nan 8.190 nan 0.000 0.478 96 Q N 2.067 121.948 119.800 0.136 0.000 2.402 96 Q HA 0.187 4.524 4.340 -0.005 0.000 0.231 96 Q C 0.113 176.221 176.000 0.180 0.000 0.888 96 Q CA 0.462 56.342 55.803 0.130 0.000 0.938 96 Q CB 0.966 29.809 28.738 0.175 0.000 1.086 96 Q HN 0.795 nan 8.270 nan 0.000 0.543 97 T N 1.204 115.887 114.554 0.215 0.000 2.916 97 T HA 0.563 4.910 4.350 -0.005 0.000 0.298 97 T C -0.864 173.944 174.700 0.180 0.000 1.031 97 T CA -0.648 61.582 62.100 0.216 0.000 0.993 97 T CB 1.667 70.654 68.868 0.198 0.000 1.045 97 T HN 0.208 nan 8.240 nan 0.000 0.454 98 I N -0.469 120.191 120.570 0.150 0.000 2.693 98 I HA 0.873 5.040 4.170 -0.005 0.000 0.303 98 I C -1.034 175.133 176.117 0.085 0.000 1.025 98 I CA -1.253 60.125 61.300 0.131 0.000 1.086 98 I CB 1.781 39.862 38.000 0.135 0.000 1.268 98 I HN 0.272 nan 8.210 nan 0.000 0.440 99 V N 4.050 123.999 119.914 0.058 0.000 2.333 99 V HA 0.216 4.332 4.120 -0.005 0.000 0.274 99 V C -0.268 175.783 176.094 -0.071 0.000 1.028 99 V CA -0.247 62.056 62.300 0.004 0.000 0.851 99 V CB 0.810 32.645 31.823 0.019 0.000 1.000 99 V HN 0.727 nan 8.190 nan 0.000 0.456 100 D N 4.459 124.811 120.400 -0.081 0.000 2.365 100 D HA 0.107 4.744 4.640 -0.005 0.000 0.237 100 D C 0.817 176.988 176.300 -0.214 0.000 1.190 100 D CA -0.240 53.669 54.000 -0.152 0.000 0.867 100 D CB 1.803 42.568 40.800 -0.059 0.000 1.050 100 D HN 0.461 nan 8.370 nan 0.000 0.491 101 V N 1.610 121.274 119.914 -0.416 0.000 3.490 101 V HA 0.208 4.325 4.120 -0.005 0.000 0.315 101 V C 0.480 176.447 176.094 -0.212 0.000 1.284 101 V CA -0.537 61.542 62.300 -0.368 0.000 1.233 101 V CB -0.810 30.666 31.823 -0.577 0.000 1.101 101 V HN 0.276 nan 8.190 nan 0.000 0.425 102 S N 2.795 118.437 115.700 -0.096 0.000 2.488 102 S HA 0.374 4.841 4.470 -0.005 0.000 0.278 102 S C 0.881 175.473 174.600 -0.013 0.000 1.259 102 S CA 0.289 58.489 58.200 0.001 0.000 1.061 102 S CB 0.564 63.786 63.200 0.037 0.000 0.910 102 S HN 0.891 nan 8.310 nan 0.000 0.491 103 T N 0.825 115.382 114.554 0.005 0.000 2.849 103 T HA 0.376 4.723 4.350 -0.005 0.000 0.276 103 T C 1.019 175.841 174.700 0.203 0.000 0.971 103 T CA -0.802 61.373 62.100 0.125 0.000 0.949 103 T CB 0.109 69.094 68.868 0.196 0.000 1.093 103 T HN 0.372 nan 8.240 nan 0.000 0.545 104 F N 2.130 122.199 119.950 0.198 0.000 2.063 104 F HA -0.270 4.254 4.527 -0.006 0.000 0.297 104 F C 2.019 177.933 175.800 0.189 0.000 1.099 104 F CA 2.617 60.758 58.000 0.235 0.000 1.220 104 F CB -0.436 38.783 39.000 0.365 0.000 0.972 104 F HN 0.762 nan 8.300 nan 0.000 0.487 105 D N -0.253 120.267 120.400 0.200 0.000 2.340 105 D HA -0.071 4.565 4.640 -0.005 0.000 0.220 105 D C 1.736 178.100 176.300 0.106 0.000 1.039 105 D CA 0.600 54.658 54.000 0.097 0.000 0.866 105 D CB -0.773 40.251 40.800 0.374 0.000 0.913 105 D HN 0.490 nan 8.370 nan 0.000 0.523 106 I N 0.550 121.110 120.570 -0.017 0.000 3.735 106 I HA 0.131 4.298 4.170 -0.005 0.000 0.310 106 I C 1.344 177.368 176.117 -0.155 0.000 1.270 106 I CA 0.243 61.398 61.300 -0.242 0.000 1.207 106 I CB -0.243 37.466 38.000 -0.485 0.000 1.013 106 I HN 0.096 nan 8.210 nan 0.000 0.452 107 G N 2.540 111.267 108.800 -0.122 0.000 2.225 107 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.267 107 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.267 107 G C 0.558 175.436 174.900 -0.037 0.000 1.024 107 G CA 0.092 45.140 45.100 -0.086 0.000 0.784 107 G HN 0.541 nan 8.290 nan 0.000 0.507 108 R N 0.449 120.935 120.500 -0.023 0.000 2.481 108 R HA 0.082 4.419 4.340 -0.005 0.000 0.291 108 R C -0.911 175.411 176.300 0.037 0.000 0.934 108 R CA 0.916 57.025 56.100 0.016 0.000 1.116 108 R CB 0.219 30.551 30.300 0.053 0.000 0.895 108 R HN 0.177 nan 8.270 nan 0.000 0.410 109 D N 5.062 125.478 120.400 0.027 0.000 2.408 109 D HA 0.036 4.673 4.640 -0.005 0.000 0.261 109 D C 0.648 176.968 176.300 0.033 0.000 1.190 109 D CA -0.366 53.655 54.000 0.036 0.000 0.910 109 D CB 1.628 42.439 40.800 0.019 0.000 1.097 109 D HN 0.356 nan 8.370 nan 0.000 0.522 110 V N 5.039 124.980 119.914 0.046 0.000 2.594 110 V HA -0.188 3.929 4.120 -0.005 0.000 0.253 110 V C 2.192 178.302 176.094 0.027 0.000 1.069 110 V CA 1.718 64.039 62.300 0.035 0.000 1.082 110 V CB -0.162 31.686 31.823 0.041 0.000 0.680 110 V HN 0.457 nan 8.190 nan 0.000 0.469 111 R N -0.658 119.860 120.500 0.030 0.000 2.081 111 R HA -0.140 4.197 4.340 -0.005 0.000 0.235 111 R C 2.175 178.483 176.300 0.013 0.000 1.131 111 R CA 1.763 57.877 56.100 0.022 0.000 0.960 111 R CB -0.588 29.728 30.300 0.027 0.000 0.856 111 R HN 0.484 nan 8.270 nan 0.000 0.436 112 L N 0.951 122.180 121.223 0.010 0.000 2.012 112 L HA -0.190 4.147 4.340 -0.005 0.000 0.210 112 L C 1.848 178.719 176.870 0.001 0.000 1.073 112 L CA 1.712 56.551 54.840 -0.003 0.000 0.748 112 L CB -0.430 41.619 42.059 -0.018 0.000 0.891 112 L HN 0.045 nan 8.230 nan 0.000 0.431 113 L N 0.065 121.295 121.223 0.010 0.000 2.012 113 L HA -0.178 4.159 4.340 -0.005 0.000 0.210 113 L C 2.750 179.629 176.870 0.014 0.000 1.073 113 L CA 2.124 56.974 54.840 0.017 0.000 0.748 113 L CB -1.750 40.322 42.059 0.021 0.000 0.891 113 L HN 0.387 nan 8.230 nan 0.000 0.431 114 A N -0.982 121.845 122.820 0.013 0.000 1.908 114 A HA -0.273 4.043 4.320 -0.005 0.000 0.218 114 A C 2.372 179.957 177.584 0.003 0.000 1.181 114 A CA 1.891 53.934 52.037 0.011 0.000 0.627 114 A CB -0.613 18.393 19.000 0.011 0.000 0.818 114 A HN 0.515 nan 8.150 nan 0.000 0.445 115 E N 0.012 120.211 120.200 -0.001 0.000 2.051 115 E HA -0.154 4.193 4.350 -0.005 0.000 0.192 115 E C 2.023 178.612 176.600 -0.018 0.000 0.991 115 E CA 1.912 58.307 56.400 -0.008 0.000 0.799 115 E CB -0.223 29.472 29.700 -0.008 0.000 0.748 115 E HN 0.545 nan 8.360 nan 0.000 0.449 116 V N -1.056 118.846 119.914 -0.020 0.000 2.427 116 V HA -0.163 3.953 4.120 -0.005 0.000 0.248 116 V C 2.352 178.428 176.094 -0.031 0.000 1.051 116 V CA 2.006 64.285 62.300 -0.035 0.000 1.048 116 V CB -0.764 31.036 31.823 -0.038 0.000 0.666 116 V HN 0.234 nan 8.190 nan 0.000 0.456 117 S N 0.172 115.865 115.700 -0.013 0.000 2.370 117 S HA -0.346 4.121 4.470 -0.005 0.000 0.226 117 S C 2.177 176.757 174.600 -0.033 0.000 1.033 117 S CA 2.340 60.532 58.200 -0.014 0.000 1.011 117 S CB -0.447 62.760 63.200 0.011 0.000 0.852 117 S HN 0.784 nan 8.310 nan 0.000 0.457 118 Q N 0.869 120.655 119.800 -0.024 0.000 2.079 118 Q HA 0.155 4.492 4.340 -0.005 0.000 0.200 118 Q C 2.061 178.040 176.000 -0.035 0.000 0.974 118 Q CA 1.914 57.702 55.803 -0.027 0.000 0.840 118 Q CB -0.769 27.960 28.738 -0.015 0.000 0.898 118 Q HN 0.583 nan 8.270 nan 0.000 0.430 119 A N -0.181 122.617 122.820 -0.036 0.000 1.968 119 A HA 0.143 4.459 4.320 -0.005 0.000 0.217 119 A C 2.090 179.644 177.584 -0.050 0.000 1.169 119 A CA 1.423 53.436 52.037 -0.041 0.000 0.638 119 A CB -0.676 18.299 19.000 -0.042 0.000 0.812 119 A HN 0.475 nan 8.150 nan 0.000 0.446 120 A N -1.326 121.459 122.820 -0.057 0.000 2.238 120 A HA 0.305 4.622 4.320 -0.005 0.000 0.210 120 A C 0.775 178.317 177.584 -0.069 0.000 1.179 120 A CA 0.989 52.988 52.037 -0.063 0.000 0.827 120 A CB -0.302 18.658 19.000 -0.067 0.000 0.856 120 A HN 0.514 nan 8.150 nan 0.000 0.488 121 D N -1.100 119.252 120.400 -0.080 0.000 2.686 121 D HA -0.130 4.507 4.640 -0.005 0.000 0.235 121 D C -0.746 175.454 176.300 -0.166 0.000 1.160 121 D CA 0.903 54.832 54.000 -0.118 0.000 0.645 121 D CB -1.324 39.419 40.800 -0.095 0.000 1.039 121 D HN 0.178 nan 8.370 nan 0.000 0.423 122 V N 2.282 122.107 119.914 -0.147 0.000 2.531 122 V HA 0.307 4.424 4.120 -0.005 0.000 0.301 122 V C 0.418 176.439 176.094 -0.120 0.000 1.034 122 V CA -0.962 61.257 62.300 -0.135 0.000 0.865 122 V CB 1.875 33.681 31.823 -0.029 0.000 0.995 122 V HN 0.230 nan 8.190 nan 0.000 0.424 123 H N 4.833 123.920 119.070 0.028 0.000 2.815 123 H HA 0.403 4.956 4.556 -0.005 0.000 0.350 123 H C -0.431 174.916 175.328 0.030 0.000 1.080 123 H CA 0.431 56.494 56.048 0.025 0.000 1.433 123 H CB 1.055 30.832 29.762 0.025 0.000 1.432 123 H HN 0.431 nan 8.280 nan 0.000 0.592 124 I N 2.966 123.624 120.570 0.147 0.000 2.447 124 I HA 0.118 4.285 4.170 -0.005 0.000 0.287 124 I C -0.197 175.954 176.117 0.056 0.000 1.023 124 I CA -0.833 60.519 61.300 0.088 0.000 1.083 124 I CB 2.084 40.120 38.000 0.061 0.000 1.245 124 I HN 0.130 nan 8.210 nan 0.000 0.434 125 V N 5.460 125.394 119.914 0.033 0.000 2.432 125 V HA 0.543 4.660 4.120 -0.005 0.000 0.275 125 V C 0.661 176.742 176.094 -0.021 0.000 1.043 125 V CA -0.368 61.930 62.300 -0.004 0.000 0.925 125 V CB 1.348 33.160 31.823 -0.018 0.000 0.985 125 V HN 0.848 nan 8.190 nan 0.000 0.466 126 A N 4.327 127.130 122.820 -0.028 0.000 2.279 126 A HA 0.912 5.229 4.320 -0.005 0.000 0.303 126 A C 0.183 177.733 177.584 -0.057 0.000 1.108 126 A CA -0.122 51.896 52.037 -0.033 0.000 0.830 126 A CB 1.048 20.039 19.000 -0.015 0.000 1.106 126 A HN 1.228 nan 8.150 nan 0.000 0.493 127 A N 0.169 122.953 122.820 -0.059 0.000 2.337 127 A HA 0.768 5.085 4.320 -0.005 0.000 0.331 127 A C 0.194 177.737 177.584 -0.067 0.000 1.137 127 A CA -0.039 51.949 52.037 -0.083 0.000 0.807 127 A CB 1.230 20.170 19.000 -0.100 0.000 1.250 127 A HN 1.062 nan 8.150 nan 0.000 0.468 128 T N -0.660 113.819 114.554 -0.125 0.000 2.844 128 T HA 0.783 5.130 4.350 -0.005 0.000 0.274 128 T C 0.479 175.013 174.700 -0.277 0.000 0.991 128 T CA 0.927 62.933 62.100 -0.157 0.000 0.983 128 T CB 0.922 69.662 68.868 -0.214 0.000 1.310 128 T HN 2.625 nan 8.240 nan 0.000 0.596 129 G N -0.297 108.189 108.800 -0.524 0.000 2.466 129 G HA2 0.100 4.057 3.960 -0.005 0.000 0.316 129 G HA3 0.100 4.057 3.960 -0.005 0.000 0.316 129 G C -1.840 173.060 174.900 0.001 0.000 1.270 129 G CA -0.380 44.249 45.100 -0.785 0.000 0.982 129 G HN 0.882 nan 8.290 nan 0.000 0.506 130 L N -1.401 119.903 121.223 0.135 0.000 2.445 130 L HA 0.656 4.993 4.340 -0.005 0.000 0.262 130 L C -0.002 177.041 176.870 0.288 0.000 0.974 130 L CA -0.758 54.292 54.840 0.351 0.000 0.822 130 L CB 2.247 44.603 42.059 0.495 0.000 1.339 130 L HN 0.853 nan 8.230 nan 0.000 0.409 131 W N 1.651 122.996 121.300 0.076 0.000 2.090 131 W HA 0.387 5.046 4.660 -0.002 0.000 0.609 131 W C 0.873 177.385 176.519 -0.013 0.000 1.671 131 W CA 0.008 57.291 57.345 -0.103 0.000 1.756 131 W CB 0.077 29.488 29.460 -0.082 0.000 2.998 131 W HN 0.326 nan 8.180 nan 0.000 0.761 132 F N 0.261 119.845 119.950 -0.610 0.000 2.661 132 F HA -0.031 4.494 4.527 -0.003 0.000 0.298 132 F C 1.234 176.841 175.800 -0.321 0.000 1.137 132 F CA 0.573 58.182 58.000 -0.651 0.000 1.454 132 F CB 0.104 38.377 39.000 -1.211 0.000 1.103 132 F HN 0.049 nan 8.300 nan 0.000 0.577 133 D N 0.456 120.904 120.400 0.080 0.000 2.894 133 D HA 0.135 4.772 4.640 -0.005 0.000 0.273 133 D C -2.463 173.965 176.300 0.214 0.000 1.328 133 D CA -2.188 51.901 54.000 0.149 0.000 0.845 133 D CB 0.046 40.998 40.800 0.254 0.000 1.072 133 D HN -0.028 nan 8.370 nan 0.000 0.484 134 P HA 0.204 nan 4.420 nan 0.000 0.275 134 P C -2.579 174.783 177.300 0.104 0.000 1.227 134 P CA -1.107 62.129 63.100 0.228 0.000 0.781 134 P CB 0.985 32.827 31.700 0.236 0.000 0.906 135 P HA 0.188 nan 4.420 nan 0.000 0.277 135 P C 1.271 178.560 177.300 -0.019 0.000 1.271 135 P CA -0.423 62.724 63.100 0.079 0.000 0.795 135 P CB 1.028 32.822 31.700 0.157 0.000 1.101 136 L N 0.006 121.209 121.223 -0.034 0.000 2.042 136 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 136 L C 2.575 179.391 176.870 -0.090 0.000 1.076 136 L CA 1.874 56.666 54.840 -0.080 0.000 0.749 136 L CB -1.090 40.938 42.059 -0.052 0.000 0.893 136 L HN 0.363 nan 8.230 nan 0.000 0.432 137 S N -0.891 114.779 115.700 -0.050 0.000 2.440 137 S HA -0.137 4.330 4.470 -0.005 0.000 0.238 137 S C 1.909 176.438 174.600 -0.119 0.000 1.010 137 S CA 1.152 59.308 58.200 -0.073 0.000 0.972 137 S CB -0.088 63.080 63.200 -0.054 0.000 0.774 137 S HN 0.291 nan 8.310 nan 0.000 0.501 138 M N 0.670 120.203 119.600 -0.112 0.000 2.325 138 M HA 0.174 4.651 4.480 -0.005 0.000 0.265 138 M C 1.992 178.179 176.300 -0.187 0.000 1.094 138 M CA 0.989 56.237 55.300 -0.087 0.000 1.161 138 M CB -1.015 31.613 32.600 0.045 0.000 1.358 138 M HN 0.192 nan 8.290 nan 0.000 0.446 139 R N -0.132 120.075 120.500 -0.489 0.000 2.152 139 R HA -0.034 4.303 4.340 -0.005 0.000 0.232 139 R C 1.787 177.839 176.300 -0.414 0.000 1.117 139 R CA 0.953 56.474 56.100 -0.966 0.000 0.981 139 R CB -0.184 29.713 30.300 -0.672 0.000 0.870 139 R HN 0.321 nan 8.270 nan 0.000 0.451 140 M N 0.687 120.174 119.600 -0.189 0.000 2.659 140 M HA 0.019 4.496 4.480 -0.005 0.000 0.243 140 M C 0.258 176.558 176.300 0.001 0.000 1.111 140 M CA 0.746 56.004 55.300 -0.071 0.000 1.070 140 M CB -0.199 32.364 32.600 -0.062 0.000 1.525 140 M HN -0.061 nan 8.290 nan 0.000 0.517 141 R N 1.144 121.676 120.500 0.055 0.000 2.500 141 R HA 0.327 4.664 4.340 -0.005 0.000 0.275 141 R C 0.642 177.012 176.300 0.117 0.000 1.051 141 R CA -0.089 56.053 56.100 0.070 0.000 1.088 141 R CB 0.564 30.885 30.300 0.034 0.000 1.063 141 R HN 0.203 nan 8.270 nan 0.000 0.511 142 S N -0.386 115.342 115.700 0.047 0.000 2.645 142 S HA 0.041 4.508 4.470 -0.005 0.000 0.266 142 S C 1.305 175.905 174.600 0.000 0.000 1.258 142 S CA -0.696 57.523 58.200 0.032 0.000 0.990 142 S CB 1.222 64.428 63.200 0.010 0.000 0.967 142 S HN 0.424 nan 8.310 nan 0.000 0.556 143 V N 1.248 121.155 119.914 -0.011 0.000 2.392 143 V HA -0.180 3.936 4.120 -0.005 0.000 0.249 143 V C 2.246 178.308 176.094 -0.053 0.000 1.059 143 V CA 2.586 64.862 62.300 -0.040 0.000 1.051 143 V CB -1.181 30.631 31.823 -0.019 0.000 0.658 143 V HN 0.952 nan 8.190 nan 0.000 0.455 144 E N 0.010 120.190 120.200 -0.032 0.000 2.106 144 E HA -0.187 4.160 4.350 -0.005 0.000 0.192 144 E C 2.164 178.732 176.600 -0.053 0.000 0.984 144 E CA 1.623 58.003 56.400 -0.034 0.000 0.806 144 E CB -0.207 29.482 29.700 -0.018 0.000 0.750 144 E HN 0.729 nan 8.360 nan 0.000 0.458 145 E N 0.305 120.473 120.200 -0.053 0.000 2.047 145 E HA -0.129 4.218 4.350 -0.005 0.000 0.191 145 E C 2.059 178.592 176.600 -0.112 0.000 0.987 145 E CA 0.749 57.113 56.400 -0.060 0.000 0.799 145 E CB -0.097 29.575 29.700 -0.046 0.000 0.752 145 E HN 0.202 nan 8.360 nan 0.000 0.449 146 L N 0.711 121.826 121.223 -0.179 0.000 2.046 146 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 146 L C 2.572 179.048 176.870 -0.657 0.000 1.077 146 L CA 1.245 55.825 54.840 -0.432 0.000 0.747 146 L CB -0.715 41.081 42.059 -0.438 0.000 0.896 146 L HN 0.192 nan 8.230 nan 0.000 0.432 147 T N -1.181 113.172 114.554 -0.334 0.000 2.684 147 T HA -0.229 4.117 4.350 -0.005 0.000 0.267 147 T C 1.928 176.568 174.700 -0.100 0.000 1.036 147 T CA 1.184 63.182 62.100 -0.170 0.000 1.148 147 T CB -0.185 68.655 68.868 -0.047 0.000 0.863 147 T HN 0.263 nan 8.240 nan 0.000 0.436 148 Q N 0.098 119.855 119.800 -0.072 0.000 2.135 148 Q HA -0.022 4.315 4.340 -0.005 0.000 0.204 148 Q C 2.036 178.047 176.000 0.018 0.000 0.981 148 Q CA 1.173 56.965 55.803 -0.019 0.000 0.856 148 Q CB -0.718 28.014 28.738 -0.011 0.000 0.902 148 Q HN 0.585 nan 8.270 nan 0.000 0.425 149 F N 0.636 120.490 119.950 -0.160 0.000 2.113 149 F HA -0.197 4.326 4.527 -0.005 0.000 0.297 149 F C 1.725 177.575 175.800 0.083 0.000 1.103 149 F CA 0.964 58.906 58.000 -0.098 0.000 1.248 149 F CB -0.350 38.544 39.000 -0.178 0.000 0.999 149 F HN -0.065 nan 8.300 nan 0.000 0.475 150 F N 0.709 120.567 119.950 -0.153 0.000 2.095 150 F HA -0.189 4.334 4.527 -0.006 0.000 0.298 150 F C 2.412 178.097 175.800 -0.193 0.000 1.104 150 F CA 1.073 58.936 58.000 -0.229 0.000 1.232 150 F CB -1.711 37.252 39.000 -0.060 0.000 0.987 150 F HN 0.006 nan 8.300 nan 0.000 0.475 151 L N -0.417 120.849 121.223 0.071 0.000 2.079 151 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 151 L C 2.743 179.610 176.870 -0.005 0.000 1.081 151 L CA 1.366 56.220 54.840 0.023 0.000 0.752 151 L CB -0.624 41.448 42.059 0.022 0.000 0.896 151 L HN 0.093 nan 8.230 nan 0.000 0.433 152 R N 0.707 121.188 120.500 -0.031 0.000 2.080 152 R HA -0.206 4.131 4.340 -0.005 0.000 0.236 152 R C 2.030 178.332 176.300 0.003 0.000 1.137 152 R CA 1.951 58.047 56.100 -0.007 0.000 0.943 152 R CB -0.209 30.073 30.300 -0.030 0.000 0.846 152 R HN 0.449 nan 8.270 nan 0.000 0.431 153 E N -0.022 120.096 120.200 -0.137 0.000 2.204 153 E HA -0.162 4.185 4.350 -0.005 0.000 0.194 153 E C 2.076 178.635 176.600 -0.069 0.000 0.989 153 E CA 1.251 57.574 56.400 -0.128 0.000 0.824 153 E CB -0.035 29.500 29.700 -0.274 0.000 0.756 153 E HN 0.480 nan 8.360 nan 0.000 0.477 154 I N 0.638 121.173 120.570 -0.057 0.000 2.339 154 I HA -0.218 3.949 4.170 -0.005 0.000 0.245 154 I C 2.301 178.403 176.117 -0.026 0.000 1.096 154 I CA 1.081 62.353 61.300 -0.046 0.000 1.408 154 I CB -0.007 37.966 38.000 -0.045 0.000 1.092 154 I HN 0.005 nan 8.210 nan 0.000 0.423 155 Q N -1.226 118.576 119.800 0.003 0.000 2.349 155 Q HA -0.043 4.294 4.340 -0.005 0.000 0.209 155 Q C 1.991 178.021 176.000 0.050 0.000 0.920 155 Q CA 0.528 56.342 55.803 0.019 0.000 0.901 155 Q CB 0.265 29.019 28.738 0.027 0.000 1.021 155 Q HN 0.552 nan 8.270 nan 0.000 0.519 156 H N -0.386 118.669 119.070 -0.025 0.000 2.393 156 H HA 0.257 4.810 4.556 -0.005 0.000 0.307 156 H C 0.329 175.650 175.328 -0.012 0.000 1.038 156 H CA 1.545 57.584 56.048 -0.013 0.000 1.351 156 H CB 1.218 30.976 29.762 -0.007 0.000 1.464 156 H HN 0.189 nan 8.280 nan 0.000 0.575 157 G N 0.546 109.316 108.800 -0.051 0.000 2.347 157 G HA2 0.094 4.051 3.960 -0.005 0.000 0.321 157 G HA3 0.094 4.051 3.960 -0.005 0.000 0.321 157 G C -1.467 173.462 174.900 0.048 0.000 1.412 157 G CA -0.347 44.696 45.100 -0.095 0.000 0.990 157 G HN 0.218 nan 8.290 nan 0.000 0.637 158 I N 1.845 122.432 120.570 0.028 0.000 2.365 158 I HA 0.385 4.552 4.170 -0.005 0.000 0.291 158 I C 1.079 177.265 176.117 0.115 0.000 1.004 158 I CA 0.101 61.447 61.300 0.077 0.000 1.311 158 I CB 1.074 39.111 38.000 0.062 0.000 1.401 158 I HN 0.970 nan 8.210 nan 0.000 0.491 159 E N 3.449 123.752 120.200 0.173 0.000 3.304 159 E HA -0.327 4.020 4.350 -0.005 0.000 0.365 159 E C 0.039 176.737 176.600 0.165 0.000 1.512 159 E CA 1.823 58.329 56.400 0.176 0.000 1.642 159 E CB -0.489 29.305 29.700 0.156 0.000 1.738 159 E HN 0.937 nan 8.360 nan 0.000 0.483 160 D N 0.143 120.616 120.400 0.121 0.000 2.463 160 D HA 0.045 4.682 4.640 -0.005 0.000 0.224 160 D C 1.026 177.354 176.300 0.046 0.000 1.174 160 D CA 0.924 54.985 54.000 0.101 0.000 0.829 160 D CB -0.121 40.733 40.800 0.091 0.000 0.993 160 D HN 0.413 nan 8.370 nan 0.000 0.497 161 T N -4.223 110.349 114.554 0.031 0.000 3.054 161 T HA 0.274 4.621 4.350 -0.005 0.000 0.259 161 T C 1.889 176.568 174.700 -0.034 0.000 1.092 161 T CA 0.744 62.848 62.100 0.007 0.000 1.121 161 T CB -0.215 68.664 68.868 0.019 0.000 0.912 161 T HN 0.320 nan 8.240 nan 0.000 0.489 162 G N 1.486 110.234 108.800 -0.088 0.000 2.184 162 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.264 162 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.264 162 G C 0.088 174.932 174.900 -0.093 0.000 0.975 162 G CA 0.268 45.285 45.100 -0.138 0.000 0.642 162 G HN 0.673 nan 8.290 nan 0.000 0.536 163 I N 1.341 121.879 120.570 -0.053 0.000 2.416 163 I HA 0.320 4.486 4.170 -0.005 0.000 0.288 163 I C 0.986 177.079 176.117 -0.039 0.000 1.051 163 I CA -0.287 60.993 61.300 -0.035 0.000 1.375 163 I CB 0.677 38.670 38.000 -0.011 0.000 1.407 163 I HN 0.056 nan 8.210 nan 0.000 0.516 164 R N 5.098 125.573 120.500 -0.043 0.000 2.407 164 R HA 0.642 4.979 4.340 -0.005 0.000 0.303 164 R C -0.271 176.001 176.300 -0.047 0.000 0.981 164 R CA -0.816 55.255 56.100 -0.047 0.000 0.905 164 R CB 1.598 31.866 30.300 -0.052 0.000 1.099 164 R HN 0.714 nan 8.270 nan 0.000 0.459 165 A N 1.351 124.138 122.820 -0.055 0.000 2.498 165 A HA 0.284 4.601 4.320 -0.005 0.000 0.239 165 A C 1.050 178.584 177.584 -0.082 0.000 1.068 165 A CA 0.225 52.221 52.037 -0.069 0.000 0.766 165 A CB 0.247 19.194 19.000 -0.089 0.000 1.003 165 A HN 0.959 nan 8.150 nan 0.000 0.497 166 G N 0.724 109.470 108.800 -0.090 0.000 3.324 166 G HA2 0.456 4.413 3.960 -0.005 0.000 0.251 166 G HA3 0.456 4.413 3.960 -0.005 0.000 0.251 166 G C -0.013 174.796 174.900 -0.152 0.000 1.072 166 G CA 0.340 45.374 45.100 -0.110 0.000 0.787 166 G HN 0.745 nan 8.290 nan 0.000 0.537 167 I N -0.386 120.093 120.570 -0.152 0.000 2.984 167 I HA 0.549 4.716 4.170 -0.005 0.000 0.303 167 I C -1.456 174.554 176.117 -0.179 0.000 1.381 167 I CA -1.134 60.055 61.300 -0.186 0.000 0.988 167 I CB 2.407 40.313 38.000 -0.156 0.000 1.307 167 I HN -0.101 nan 8.210 nan 0.000 0.460 171 A N 1.302 124.110 122.820 -0.020 0.000 2.455 171 A HA 1.026 5.343 4.320 -0.005 0.000 0.300 171 A C -0.286 177.281 177.584 -0.029 0.000 1.040 171 A CA -0.062 51.865 52.037 -0.183 0.000 0.697 171 A CB 1.856 20.299 19.000 -0.929 0.000 1.265 171 A HN 2.402 nan 8.150 nan 0.000 0.407 172 T N -1.446 113.219 114.554 0.185 0.000 2.908 172 T HA 0.709 5.056 4.350 -0.005 0.000 0.290 172 T C -0.307 174.748 174.700 0.592 0.000 1.034 172 T CA -0.538 61.758 62.100 0.328 0.000 1.010 172 T CB 1.833 70.792 68.868 0.152 0.000 1.068 172 T HN 0.894 nan 8.240 nan 0.000 0.481 173 T N 1.707 116.504 114.554 0.406 0.000 3.154 173 T HA 0.572 4.919 4.350 -0.005 0.000 0.381 173 T C 1.065 175.777 174.700 0.020 0.000 1.368 173 T CA 0.898 63.048 62.100 0.084 0.000 1.155 173 T CB -0.992 67.592 68.868 -0.473 0.000 1.120 173 T HN 1.539 nan 8.240 nan 0.000 0.570 174 G N 4.442 113.274 108.800 0.052 0.000 2.557 174 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.292 174 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.292 174 G C -0.045 174.865 174.900 0.017 0.000 1.162 174 G CA 0.351 45.458 45.100 0.011 0.000 0.964 174 G HN 0.902 nan 8.290 nan 0.000 0.541 175 K N 1.634 122.034 120.400 0.001 0.000 2.297 175 K HA 0.618 4.935 4.320 -0.005 0.000 0.286 175 K C 0.675 177.284 176.600 0.015 0.000 1.053 175 K CA 0.129 56.416 56.287 0.000 0.000 0.940 175 K CB 0.709 33.204 32.500 -0.009 0.000 1.019 175 K HN 1.263 nan 8.250 nan 0.000 0.475 176 A N 3.722 126.550 122.820 0.014 0.000 2.548 176 A HA 0.048 4.365 4.320 -0.005 0.000 0.247 176 A C 0.488 178.091 177.584 0.032 0.000 1.067 176 A CA 0.235 52.288 52.037 0.026 0.000 0.757 176 A CB -0.375 18.620 19.000 -0.009 0.000 0.996 176 A HN 0.902 nan 8.150 nan 0.000 0.504 177 T N 1.406 115.996 114.554 0.060 0.000 2.795 177 T HA 0.273 4.620 4.350 -0.005 0.000 0.314 177 T C -1.650 173.094 174.700 0.074 0.000 1.069 177 T CA -0.669 61.474 62.100 0.072 0.000 1.071 177 T CB 0.221 69.155 68.868 0.109 0.000 0.988 177 T HN 0.376 nan 8.240 nan 0.000 0.543 178 P HA -0.026 nan 4.420 nan 0.000 0.215 178 P C 1.234 178.600 177.300 0.110 0.000 1.153 178 P CA 0.649 63.795 63.100 0.077 0.000 0.853 178 P CB -0.140 31.607 31.700 0.078 0.000 0.788 179 F N 0.668 120.636 119.950 0.030 0.000 2.186 179 F HA -0.169 4.355 4.527 -0.006 0.000 0.299 179 F C 2.135 177.974 175.800 0.065 0.000 1.090 179 F CA 1.561 59.587 58.000 0.043 0.000 1.307 179 F CB -0.834 38.194 39.000 0.045 0.000 1.019 179 F HN -0.122 nan 8.300 nan 0.000 0.489 180 Q N 0.105 119.906 119.800 0.002 0.000 2.135 180 Q HA -0.236 4.101 4.340 -0.005 0.000 0.204 180 Q C 2.207 178.139 176.000 -0.114 0.000 0.981 180 Q CA 1.976 57.738 55.803 -0.069 0.000 0.856 180 Q CB -0.346 28.436 28.738 0.072 0.000 0.902 180 Q HN 0.555 nan 8.270 nan 0.000 0.425 181 E N 0.402 120.557 120.200 -0.075 0.000 2.085 181 E HA -0.204 4.143 4.350 -0.005 0.000 0.194 181 E C 2.037 178.583 176.600 -0.091 0.000 0.994 181 E CA 0.949 57.303 56.400 -0.076 0.000 0.801 181 E CB -0.095 29.581 29.700 -0.042 0.000 0.743 181 E HN 0.361 nan 8.360 nan 0.000 0.453 182 L N 0.355 121.497 121.223 -0.136 0.000 2.042 182 L HA -0.202 4.135 4.340 -0.005 0.000 0.210 182 L C 2.537 179.315 176.870 -0.154 0.000 1.076 182 L CA 0.866 55.618 54.840 -0.146 0.000 0.749 182 L CB -0.635 41.315 42.059 -0.182 0.000 0.893 182 L HN 0.077 nan 8.230 nan 0.000 0.432 183 V N -0.120 119.629 119.914 -0.276 0.000 2.295 183 V HA -0.285 3.832 4.120 -0.005 0.000 0.246 183 V C 2.464 178.636 176.094 0.130 0.000 1.049 183 V CA 1.529 63.789 62.300 -0.066 0.000 1.024 183 V CB -0.411 31.336 31.823 -0.126 0.000 0.648 183 V HN 0.244 nan 8.190 nan 0.000 0.447 184 L N -0.340 120.912 121.223 0.049 0.000 2.046 184 L HA -0.135 4.202 4.340 -0.005 0.000 0.208 184 L C 2.582 179.580 176.870 0.213 0.000 1.077 184 L CA 1.883 56.797 54.840 0.123 0.000 0.747 184 L CB -0.787 41.181 42.059 -0.152 0.000 0.896 184 L HN 0.237 nan 8.230 nan 0.000 0.432 185 R N -1.141 119.422 120.500 0.106 0.000 2.075 185 R HA -0.063 4.274 4.340 -0.005 0.000 0.232 185 R C 2.290 178.679 176.300 0.149 0.000 1.126 185 R CA 1.173 57.344 56.100 0.119 0.000 0.963 185 R CB -0.590 29.740 30.300 0.051 0.000 0.858 185 R HN 0.365 nan 8.270 nan 0.000 0.435 186 A N 1.428 124.337 122.820 0.147 0.000 1.933 186 A HA -0.106 4.211 4.320 -0.005 0.000 0.218 186 A C 2.383 180.188 177.584 0.369 0.000 1.175 186 A CA 1.639 53.777 52.037 0.169 0.000 0.628 186 A CB -0.612 18.396 19.000 0.013 0.000 0.814 186 A HN 0.389 nan 8.150 nan 0.000 0.444 187 A N 0.032 123.114 122.820 0.438 0.000 1.883 187 A HA 0.111 4.428 4.320 -0.005 0.000 0.217 187 A C 2.545 180.229 177.584 0.166 0.000 1.186 187 A CA 2.308 54.511 52.037 0.278 0.000 0.624 187 A CB -1.168 17.943 19.000 0.185 0.000 0.822 187 A HN 1.117 nan 8.150 nan 0.000 0.444 188 A N -0.274 122.674 122.820 0.212 0.000 1.908 188 A HA -0.215 4.102 4.320 -0.005 0.000 0.218 188 A C 2.264 179.901 177.584 0.089 0.000 1.181 188 A CA 1.782 53.903 52.037 0.139 0.000 0.627 188 A CB -0.492 18.665 19.000 0.262 0.000 0.818 188 A HN 0.575 nan 8.150 nan 0.000 0.445 189 R N -0.724 119.843 120.500 0.111 0.000 2.075 189 R HA -0.020 4.316 4.340 -0.005 0.000 0.232 189 R C 2.509 178.847 176.300 0.064 0.000 1.126 189 R CA 1.166 57.312 56.100 0.075 0.000 0.963 189 R CB -0.448 29.893 30.300 0.069 0.000 0.858 189 R HN 0.513 nan 8.270 nan 0.000 0.435 190 A N 0.331 123.212 122.820 0.100 0.000 1.898 190 A HA -0.181 4.136 4.320 -0.005 0.000 0.216 190 A C 2.182 179.779 177.584 0.022 0.000 1.181 190 A CA 1.782 53.870 52.037 0.085 0.000 0.620 190 A CB -0.659 18.448 19.000 0.178 0.000 0.819 190 A HN 0.306 nan 8.150 nan 0.000 0.442 191 S N -0.372 115.327 115.700 -0.003 0.000 2.359 191 S HA -0.142 4.325 4.470 -0.005 0.000 0.224 191 S C 1.946 176.518 174.600 -0.047 0.000 1.035 191 S CA 1.604 59.769 58.200 -0.059 0.000 1.018 191 S CB -0.507 62.632 63.200 -0.101 0.000 0.876 191 S HN 0.489 nan 8.310 nan 0.000 0.448 192 L N 0.885 122.095 121.223 -0.021 0.000 2.079 192 L HA -0.093 4.244 4.340 -0.005 0.000 0.210 192 L C 2.839 179.700 176.870 -0.016 0.000 1.081 192 L CA 1.281 56.111 54.840 -0.017 0.000 0.752 192 L CB -0.569 41.491 42.059 0.002 0.000 0.896 192 L HN 0.435 nan 8.230 nan 0.000 0.433 193 A N -0.711 122.105 122.820 -0.007 0.000 2.014 193 A HA -0.131 4.186 4.320 -0.005 0.000 0.218 193 A C 2.218 179.791 177.584 -0.018 0.000 1.163 193 A CA 1.905 53.938 52.037 -0.007 0.000 0.652 193 A CB -0.469 18.534 19.000 0.005 0.000 0.808 193 A HN 0.513 nan 8.150 nan 0.000 0.449 194 T N -6.643 107.894 114.554 -0.029 0.000 2.958 194 T HA 0.427 4.774 4.350 -0.005 0.000 0.256 194 T C 1.463 176.126 174.700 -0.060 0.000 0.983 194 T CA 1.074 63.149 62.100 -0.041 0.000 0.924 194 T CB 0.337 69.179 68.868 -0.043 0.000 1.136 194 T HN 1.626 nan 8.240 nan 0.000 0.506 195 G N 1.267 110.025 108.800 -0.071 0.000 2.184 195 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.264 195 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.264 195 G C 0.153 174.971 174.900 -0.135 0.000 0.975 195 G CA 0.105 45.150 45.100 -0.092 0.000 0.642 195 G HN 0.735 nan 8.290 nan 0.000 0.536 196 V N 3.579 123.409 119.914 -0.141 0.000 2.637 196 V HA 0.374 4.491 4.120 -0.005 0.000 0.296 196 V C -0.685 175.253 176.094 -0.259 0.000 1.046 196 V CA -0.668 61.517 62.300 -0.192 0.000 1.066 196 V CB 1.312 33.043 31.823 -0.154 0.000 0.968 196 V HN 0.294 nan 8.190 nan 0.000 0.483 197 P HA 0.244 nan 4.420 nan 0.000 0.274 197 P C -0.998 176.083 177.300 -0.365 0.000 1.256 197 P CA -0.170 62.611 63.100 -0.533 0.000 0.795 197 P CB 1.091 32.025 31.700 -1.277 0.000 1.038 198 V N 0.331 120.093 119.914 -0.254 0.000 2.513 198 V HA 0.534 4.651 4.120 -0.005 0.000 0.299 198 V C 0.471 176.600 176.094 0.059 0.000 1.035 198 V CA -0.213 61.992 62.300 -0.158 0.000 0.889 198 V CB 1.556 33.182 31.823 -0.327 0.000 0.988 198 V HN 0.668 nan 8.190 nan 0.000 0.440 199 T N 2.636 117.242 114.554 0.086 0.000 2.893 199 T HA 0.698 5.045 4.350 -0.005 0.000 0.293 199 T C -0.419 174.354 174.700 0.121 0.000 1.027 199 T CA -0.163 62.039 62.100 0.169 0.000 0.988 199 T CB 1.592 70.583 68.868 0.205 0.000 1.043 199 T HN 1.048 nan 8.240 nan 0.000 0.461 200 T N 1.142 115.770 114.554 0.124 0.000 2.924 200 T HA 0.580 4.926 4.350 -0.005 0.000 0.291 200 T C -0.755 173.979 174.700 0.056 0.000 1.045 200 T CA -0.743 61.435 62.100 0.131 0.000 1.015 200 T CB 1.330 70.309 68.868 0.185 0.000 1.103 200 T HN 0.764 nan 8.240 nan 0.000 0.496 201 H N 0.926 119.996 119.070 -0.001 0.000 2.458 201 H HA 0.626 5.178 4.556 -0.006 0.000 0.330 201 H C -0.067 175.313 175.328 0.087 0.000 1.111 201 H CA -0.252 55.791 56.048 -0.009 0.000 1.245 201 H CB 1.174 31.013 29.762 0.128 0.000 1.456 201 H HN 1.000 nan 8.280 nan 0.000 0.488 202 T N 1.896 116.344 114.554 -0.176 0.000 2.893 202 T HA 0.457 4.804 4.350 -0.005 0.000 0.291 202 T C -0.267 174.384 174.700 -0.081 0.000 1.028 202 T CA -1.133 60.971 62.100 0.007 0.000 0.995 202 T CB 1.445 70.332 68.868 0.031 0.000 1.051 202 T HN 0.583 nan 8.240 nan 0.000 0.470 203 S N 1.087 116.857 115.700 0.117 0.000 2.589 203 S HA 0.489 4.956 4.470 -0.005 0.000 0.265 203 S C 0.792 175.383 174.600 -0.015 0.000 1.342 203 S CA -0.559 57.682 58.200 0.069 0.000 1.005 203 S CB 0.070 63.311 63.200 0.068 0.000 0.909 203 S HN 1.148 nan 8.310 nan 0.000 0.555 204 A N 2.020 124.819 122.820 -0.034 0.000 2.545 204 A HA 0.439 4.755 4.320 -0.005 0.000 0.297 204 A C 0.668 178.198 177.584 -0.090 0.000 1.340 204 A CA -0.216 51.787 52.037 -0.057 0.000 1.016 204 A CB -1.005 17.965 19.000 -0.050 0.000 1.122 204 A HN 0.951 nan 8.150 nan 0.000 0.537 205 S N 3.814 119.420 115.700 -0.156 0.000 4.344 205 S HA -0.117 4.350 4.470 -0.005 0.000 0.220 205 S C -0.429 174.084 174.600 -0.146 0.000 0.655 205 S CA 0.372 58.427 58.200 -0.241 0.000 1.293 205 S CB -0.704 62.309 63.200 -0.312 0.000 2.077 205 S HN 0.837 nan 8.310 nan 0.000 0.348 206 P HA -0.284 nan 4.420 nan 0.000 0.234 206 P C 0.010 177.226 177.300 -0.139 0.000 0.687 206 P CA 2.340 65.375 63.100 -0.108 0.000 1.135 206 P CB -0.538 31.119 31.700 -0.071 0.000 0.623 207 R N 0.854 121.213 120.500 -0.235 0.000 2.248 207 R HA 0.411 4.748 4.340 -0.005 0.000 0.337 207 R C 1.336 177.521 176.300 -0.192 0.000 1.085 207 R CA 0.538 56.394 56.100 -0.407 0.000 0.934 207 R CB -0.409 29.271 30.300 -1.033 0.000 1.034 207 R HN 0.247 nan 8.270 nan 0.000 0.465 208 G N 2.847 111.594 108.800 -0.088 0.000 2.498 208 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.219 208 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.219 208 G C 1.296 176.215 174.900 0.032 0.000 1.119 208 G CA 0.526 45.622 45.100 -0.007 0.000 0.766 208 G HN 0.725 nan 8.290 nan 0.000 0.552 209 G N 0.685 109.561 108.800 0.126 0.000 2.442 209 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.219 209 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.219 209 G C 1.550 176.460 174.900 0.018 0.000 1.141 209 G CA 1.058 46.233 45.100 0.125 0.000 0.763 209 G HN 0.527 nan 8.290 nan 0.000 0.554 210 E N -0.319 119.939 120.200 0.097 0.000 2.072 210 E HA -0.138 4.209 4.350 -0.005 0.000 0.191 210 E C 2.442 179.020 176.600 -0.036 0.000 0.985 210 E CA 1.117 57.530 56.400 0.021 0.000 0.801 210 E CB -0.140 29.605 29.700 0.075 0.000 0.750 210 E HN 0.639 nan 8.360 nan 0.000 0.452 211 Q N 0.862 120.639 119.800 -0.039 0.000 2.084 211 Q HA -0.249 4.088 4.340 -0.005 0.000 0.202 211 Q C 2.056 177.968 176.000 -0.147 0.000 0.978 211 Q CA 1.512 57.274 55.803 -0.069 0.000 0.844 211 Q CB 0.085 28.791 28.738 -0.053 0.000 0.898 211 Q HN 0.304 nan 8.270 nan 0.000 0.426 212 Q N -0.007 119.681 119.800 -0.186 0.000 2.050 212 Q HA -0.173 4.164 4.340 -0.005 0.000 0.202 212 Q C 2.213 177.936 176.000 -0.462 0.000 0.980 212 Q CA 1.463 57.023 55.803 -0.404 0.000 0.840 212 Q CB -0.296 28.283 28.738 -0.265 0.000 0.898 212 Q HN 0.531 nan 8.270 nan 0.000 0.424 213 A N 1.287 123.993 122.820 -0.190 0.000 1.908 213 A HA -0.197 4.119 4.320 -0.005 0.000 0.218 213 A C 2.325 179.950 177.584 0.069 0.000 1.181 213 A CA 1.787 53.812 52.037 -0.022 0.000 0.627 213 A CB -0.881 17.958 19.000 -0.269 0.000 0.818 213 A HN 0.421 nan 8.150 nan 0.000 0.445 214 A N -0.154 122.652 122.820 -0.023 0.000 1.877 214 A HA -0.084 4.232 4.320 -0.005 0.000 0.216 214 A C 2.130 179.710 177.584 -0.007 0.000 1.186 214 A CA 1.571 53.612 52.037 0.006 0.000 0.620 214 A CB -0.621 18.369 19.000 -0.016 0.000 0.822 214 A HN 0.496 nan 8.150 nan 0.000 0.443 215 I N -1.494 119.011 120.570 -0.109 0.000 2.142 215 I HA -0.252 3.915 4.170 -0.005 0.000 0.240 215 I C 2.270 178.379 176.117 -0.012 0.000 1.078 215 I CA 1.339 62.566 61.300 -0.121 0.000 1.343 215 I CB -0.459 37.397 38.000 -0.240 0.000 1.046 215 I HN 0.284 nan 8.210 nan 0.000 0.405 216 F N 1.230 121.223 119.950 0.073 0.000 2.091 216 F HA -0.236 4.289 4.527 -0.004 0.000 0.299 216 F C 2.563 178.417 175.800 0.090 0.000 1.103 216 F CA 1.464 59.521 58.000 0.095 0.000 1.228 216 F CB -1.097 37.994 39.000 0.152 0.000 0.984 216 F HN 0.123 nan 8.300 nan 0.000 0.477 217 E N -0.147 120.227 120.200 0.290 0.000 2.110 217 E HA -0.181 4.166 4.350 -0.005 0.000 0.193 217 E C 2.321 178.992 176.600 0.119 0.000 0.988 217 E CA 1.515 58.026 56.400 0.185 0.000 0.804 217 E CB -0.300 29.503 29.700 0.171 0.000 0.745 217 E HN 0.412 nan 8.360 nan 0.000 0.458 218 S N 0.867 116.626 115.700 0.098 0.000 2.442 218 S HA -0.143 4.324 4.470 -0.005 0.000 0.236 218 S C 1.575 176.218 174.600 0.070 0.000 1.007 218 S CA 0.876 59.116 58.200 0.066 0.000 0.965 218 S CB -0.024 63.202 63.200 0.043 0.000 0.773 218 S HN 0.141 nan 8.310 nan 0.000 0.504 219 E N 0.674 120.934 120.200 0.100 0.000 2.479 219 E HA 0.213 4.560 4.350 -0.005 0.000 0.193 219 E C 1.317 177.965 176.600 0.081 0.000 1.049 219 E CA 0.525 56.982 56.400 0.095 0.000 0.870 219 E CB 0.098 29.877 29.700 0.132 0.000 0.944 219 E HN 0.727 nan 8.360 nan 0.000 0.492 220 G N 1.926 110.774 108.800 0.080 0.000 2.136 220 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.242 220 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.242 220 G C 0.017 174.945 174.900 0.046 0.000 0.989 220 G CA 0.347 45.480 45.100 0.055 0.000 0.682 220 G HN 0.237 nan 8.290 nan 0.000 0.522 221 L N 1.745 123.012 121.223 0.073 0.000 2.367 221 L HA 0.702 5.039 4.340 -0.005 0.000 0.275 221 L C 0.931 177.798 176.870 -0.005 0.000 1.129 221 L CA 0.195 55.052 54.840 0.028 0.000 0.839 221 L CB 1.377 43.453 42.059 0.028 0.000 1.133 221 L HN 0.314 nan 8.230 nan 0.000 0.453 222 S N 5.970 121.638 115.700 -0.054 0.000 2.510 222 S HA 0.271 4.738 4.470 -0.005 0.000 0.279 222 S C -1.556 172.936 174.600 -0.179 0.000 1.284 222 S CA -0.943 57.199 58.200 -0.097 0.000 1.059 222 S CB 0.716 63.864 63.200 -0.085 0.000 0.901 222 S HN 0.637 nan 8.310 nan 0.000 0.491 223 P HA -0.114 nan 4.420 nan 0.000 0.218 223 P C 1.353 178.400 177.300 -0.422 0.000 1.146 223 P CA 1.174 63.806 63.100 -0.781 0.000 0.813 223 P CB -0.083 30.829 31.700 -1.314 0.000 0.778 224 S N -1.626 113.938 115.700 -0.226 0.000 2.555 224 S HA -0.007 4.460 4.470 -0.005 0.000 0.230 224 S C 1.635 176.247 174.600 0.019 0.000 0.978 224 S CA 0.378 58.528 58.200 -0.082 0.000 0.934 224 S CB -0.615 62.549 63.200 -0.061 0.000 0.766 224 S HN 0.039 nan 8.310 nan 0.000 0.533 225 R N 0.739 121.219 120.500 -0.034 0.000 2.317 225 R HA 0.350 4.687 4.340 -0.005 0.000 0.208 225 R C -0.414 175.923 176.300 0.063 0.000 0.914 225 R CA 0.109 56.187 56.100 -0.037 0.000 1.060 225 R CB 0.098 30.321 30.300 -0.129 0.000 1.015 225 R HN 0.354 nan 8.270 nan 0.000 0.498 226 V N 0.678 120.686 119.914 0.157 0.000 2.540 226 V HA 0.223 4.340 4.120 -0.005 0.000 0.302 226 V C -0.379 175.881 176.094 0.277 0.000 1.035 226 V CA -1.210 61.205 62.300 0.191 0.000 0.873 226 V CB 2.392 34.288 31.823 0.122 0.000 0.992 226 V HN 0.124 nan 8.190 nan 0.000 0.428 227 C N 7.109 126.537 119.300 0.212 0.000 2.298 227 C HA 0.583 5.040 4.460 -0.005 0.000 0.323 227 C C -0.114 174.896 174.990 0.032 0.000 1.284 227 C CA -0.671 58.316 59.018 -0.051 0.000 1.577 227 C CB -0.480 27.034 27.740 -0.377 0.000 2.249 227 C HN 0.706 nan 8.230 nan 0.000 0.497 228 I N 6.829 127.397 120.570 -0.003 0.000 2.308 228 I HA 0.272 4.439 4.170 -0.005 0.000 0.293 228 I C 1.275 177.356 176.117 -0.061 0.000 1.078 228 I CA 0.540 61.829 61.300 -0.018 0.000 1.292 228 I CB -0.017 37.924 38.000 -0.097 0.000 1.423 228 I HN 0.912 nan 8.210 nan 0.000 0.493 229 G N 4.929 113.677 108.800 -0.087 0.000 2.616 229 G HA2 0.185 4.142 3.960 -0.005 0.000 0.268 229 G HA3 0.185 4.142 3.960 -0.005 0.000 0.268 229 G C 0.335 175.093 174.900 -0.237 0.000 1.213 229 G CA -0.231 44.732 45.100 -0.228 0.000 0.926 229 G HN 0.789 nan 8.290 nan 0.000 0.523 230 H N -0.989 118.005 119.070 -0.125 0.000 2.636 230 H HA -0.148 4.405 4.556 -0.006 0.000 0.312 230 H C 1.756 177.045 175.328 -0.064 0.000 1.106 230 H CA 0.624 56.582 56.048 -0.149 0.000 1.139 230 H CB -1.782 27.835 29.762 -0.243 0.000 1.423 230 H HN 0.317 nan 8.280 nan 0.000 0.407 231 S N 0.081 115.816 115.700 0.059 0.000 2.561 231 S HA -0.073 4.394 4.470 -0.005 0.000 0.225 231 S C 1.661 176.315 174.600 0.089 0.000 0.977 231 S CA 0.746 59.004 58.200 0.096 0.000 0.926 231 S CB 0.163 63.377 63.200 0.023 0.000 0.769 231 S HN 0.666 nan 8.310 nan 0.000 0.533 232 D N 0.736 121.173 120.400 0.061 0.000 2.349 232 D HA -0.031 4.605 4.640 -0.005 0.000 0.215 232 D C 0.657 176.984 176.300 0.046 0.000 1.016 232 D CA 0.223 54.258 54.000 0.058 0.000 0.870 232 D CB -0.358 40.477 40.800 0.059 0.000 0.917 232 D HN 0.057 nan 8.370 nan 0.000 0.524 233 D N 0.063 120.481 120.400 0.030 0.000 2.271 233 D HA -0.067 4.570 4.640 -0.005 0.000 0.207 233 D C 0.272 176.577 176.300 0.008 0.000 0.983 233 D CA 1.112 55.112 54.000 -0.001 0.000 0.878 233 D CB 0.138 40.926 40.800 -0.021 0.000 0.920 233 D HN 0.191 nan 8.370 nan 0.000 0.479 234 T N -0.818 113.754 114.554 0.030 0.000 2.883 234 T HA 0.150 4.497 4.350 -0.005 0.000 0.301 234 T C -1.020 173.711 174.700 0.053 0.000 1.158 234 T CA -0.782 61.333 62.100 0.025 0.000 1.007 234 T CB 1.597 70.461 68.868 -0.008 0.000 1.186 234 T HN -0.255 nan 8.240 nan 0.000 0.499 235 D N 2.037 122.464 120.400 0.045 0.000 2.690 235 D HA 0.077 4.714 4.640 -0.005 0.000 0.236 235 D C -0.287 176.050 176.300 0.062 0.000 1.218 235 D CA -0.074 53.959 54.000 0.054 0.000 0.829 235 D CB 0.321 41.147 40.800 0.045 0.000 1.009 235 D HN 0.373 nan 8.370 nan 0.000 0.482 236 D N 1.328 121.777 120.400 0.081 0.000 2.470 236 D HA 0.040 4.677 4.640 -0.005 0.000 0.226 236 D C 1.452 177.827 176.300 0.126 0.000 1.196 236 D CA -0.192 53.868 54.000 0.099 0.000 0.979 236 D CB 0.338 41.193 40.800 0.091 0.000 1.059 236 D HN 0.146 nan 8.370 nan 0.000 0.515 237 L N 2.043 123.314 121.223 0.080 0.000 2.131 237 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 237 L C 2.435 179.333 176.870 0.047 0.000 1.092 237 L CA 1.016 55.892 54.840 0.059 0.000 0.759 237 L CB -0.284 41.809 42.059 0.058 0.000 0.903 237 L HN 0.350 nan 8.230 nan 0.000 0.435 238 S N -0.845 114.895 115.700 0.067 0.000 2.368 238 S HA -0.275 4.192 4.470 -0.005 0.000 0.224 238 S C 1.996 176.636 174.600 0.067 0.000 1.029 238 S CA 0.988 59.223 58.200 0.058 0.000 0.988 238 S CB -0.877 62.360 63.200 0.061 0.000 0.838 238 S HN 0.461 nan 8.310 nan 0.000 0.462 239 Y N 2.951 123.235 120.300 -0.027 0.000 2.097 239 Y HA -0.083 4.464 4.550 -0.004 0.000 0.282 239 Y C 1.973 177.834 175.900 -0.065 0.000 1.152 239 Y CA 1.419 59.494 58.100 -0.042 0.000 1.136 239 Y CB -0.641 37.797 38.460 -0.037 0.000 0.975 239 Y HN 0.217 nan 8.280 nan 0.000 0.498 240 L N -0.432 120.662 121.223 -0.215 0.000 2.027 240 L HA -0.169 4.167 4.340 -0.005 0.000 0.206 240 L C 2.572 179.235 176.870 -0.345 0.000 1.074 240 L CA 1.888 56.519 54.840 -0.349 0.000 0.745 240 L CB -1.240 40.729 42.059 -0.150 0.000 0.898 240 L HN 0.370 nan 8.230 nan 0.000 0.433 241 T N -2.994 111.399 114.554 -0.269 0.000 2.915 241 T HA -0.052 4.295 4.350 -0.005 0.000 0.269 241 T C 1.926 176.405 174.700 -0.369 0.000 1.071 241 T CA 0.831 62.664 62.100 -0.446 0.000 1.132 241 T CB -0.709 68.071 68.868 -0.145 0.000 0.878 241 T HN 0.374 nan 8.240 nan 0.000 0.479 242 G N 2.059 110.737 108.800 -0.204 0.000 2.433 242 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.216 242 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.216 242 G C 1.488 176.308 174.900 -0.133 0.000 1.186 242 G CA 0.833 45.862 45.100 -0.119 0.000 0.779 242 G HN 0.508 nan 8.290 nan 0.000 0.543 243 L N 0.797 121.885 121.223 -0.225 0.000 1.989 243 L HA -0.132 4.205 4.340 -0.005 0.000 0.211 243 L C 3.465 180.304 176.870 -0.052 0.000 1.071 243 L CA 1.271 56.023 54.840 -0.146 0.000 0.749 243 L CB -0.564 41.280 42.059 -0.358 0.000 0.890 243 L HN 0.317 nan 8.230 nan 0.000 0.431 244 A N 0.043 122.703 122.820 -0.268 0.000 1.908 244 A HA -0.208 4.109 4.320 -0.005 0.000 0.218 244 A C 2.528 179.979 177.584 -0.222 0.000 1.181 244 A CA 1.846 53.688 52.037 -0.325 0.000 0.627 244 A CB -0.816 17.768 19.000 -0.692 0.000 0.818 244 A HN 0.428 nan 8.150 nan 0.000 0.445 245 A N -0.313 122.354 122.820 -0.254 0.000 2.024 245 A HA -0.177 4.140 4.320 -0.005 0.000 0.220 245 A C 2.123 179.734 177.584 0.044 0.000 1.164 245 A CA 1.617 53.673 52.037 0.032 0.000 0.643 245 A CB -0.406 18.631 19.000 0.062 0.000 0.806 245 A HN 0.566 nan 8.150 nan 0.000 0.451 246 R N -1.688 118.833 120.500 0.034 0.000 2.310 246 R HA 0.238 4.575 4.340 -0.005 0.000 0.202 246 R C 1.311 177.561 176.300 -0.083 0.000 0.933 246 R CA 0.571 56.695 56.100 0.040 0.000 1.054 246 R CB -0.007 30.392 30.300 0.166 0.000 0.985 246 R HN 0.679 nan 8.270 nan 0.000 0.489 247 G N -0.495 108.259 108.800 -0.077 0.000 2.195 247 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.224 247 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.224 247 G C -0.200 174.572 174.900 -0.213 0.000 0.990 247 G CA -0.503 44.507 45.100 -0.150 0.000 0.639 247 G HN 0.232 nan 8.290 nan 0.000 0.514 248 Y N 1.092 121.360 120.300 -0.052 0.000 2.497 248 Y HA 0.461 5.008 4.550 -0.004 0.000 0.334 248 Y C 1.317 177.153 175.900 -0.107 0.000 1.199 248 Y CA -0.542 57.519 58.100 -0.066 0.000 1.425 248 Y CB 0.497 38.912 38.460 -0.075 0.000 1.291 248 Y HN 0.009 nan 8.280 nan 0.000 0.562 249 L N 3.753 124.995 121.223 0.031 0.000 2.380 249 L HA 0.209 4.546 4.340 -0.005 0.000 0.273 249 L C -0.236 176.569 176.870 -0.108 0.000 1.138 249 L CA -0.449 54.322 54.840 -0.116 0.000 0.832 249 L CB 0.767 42.621 42.059 -0.342 0.000 1.124 249 L HN 0.360 nan 8.230 nan 0.000 0.454 250 V N 2.219 122.055 119.914 -0.130 0.000 2.347 250 V HA 0.419 4.536 4.120 -0.005 0.000 0.280 250 V C 0.764 176.784 176.094 -0.124 0.000 1.021 250 V CA -0.667 61.556 62.300 -0.129 0.000 0.847 250 V CB 1.504 33.245 31.823 -0.138 0.000 0.990 250 V HN 0.933 nan 8.190 nan 0.000 0.444 251 G N 5.849 114.580 108.800 -0.115 0.000 2.448 251 G HA2 0.478 4.435 3.960 -0.005 0.000 0.309 251 G HA3 0.478 4.435 3.960 -0.005 0.000 0.309 251 G C -0.243 174.626 174.900 -0.051 0.000 1.027 251 G CA -0.425 44.617 45.100 -0.098 0.000 1.104 251 G HN 0.687 nan 8.290 nan 0.000 0.428 252 L N 3.311 124.514 121.223 -0.032 0.000 2.389 252 L HA 0.267 4.603 4.340 -0.005 0.000 0.265 252 L C 0.070 176.950 176.870 0.016 0.000 1.167 252 L CA -0.567 54.277 54.840 0.007 0.000 1.045 252 L CB 0.599 42.670 42.059 0.020 0.000 1.351 252 L HN 0.651 nan 8.230 nan 0.000 0.419 253 D N -0.370 120.043 120.400 0.022 0.000 2.513 253 D HA 0.045 4.682 4.640 -0.005 0.000 0.222 253 D C 0.834 177.174 176.300 0.067 0.000 1.210 253 D CA -0.325 53.689 54.000 0.023 0.000 0.825 253 D CB 0.401 41.168 40.800 -0.056 0.000 1.037 253 D HN 0.214 nan 8.370 nan 0.000 0.506 254 R N 0.461 121.012 120.500 0.085 0.000 2.816 254 R HA 0.297 4.634 4.340 -0.005 0.000 0.382 254 R C 1.017 177.458 176.300 0.235 0.000 1.140 254 R CA -0.415 55.790 56.100 0.175 0.000 1.050 254 R CB 0.296 30.573 30.300 -0.039 0.000 1.396 254 R HN 0.022 nan 8.270 nan 0.000 0.583 255 M N 1.563 121.257 119.600 0.157 0.000 2.089 255 M HA -0.127 4.349 4.480 -0.005 0.000 0.257 255 M C -0.735 175.592 176.300 0.045 0.000 1.071 255 M CA 2.037 57.433 55.300 0.160 0.000 1.096 255 M CB -1.223 31.470 32.600 0.155 0.000 1.330 255 M HN 0.052 nan 8.290 nan 0.000 0.403 256 P HA -0.035 nan 4.420 nan 0.000 0.255 256 P C -0.161 176.946 177.300 -0.322 0.000 1.248 256 P CA 0.475 63.063 63.100 -0.855 0.000 0.807 256 P CB -0.521 30.384 31.700 -1.326 0.000 1.150 257 Y N 0.657 120.922 120.300 -0.058 0.000 2.851 257 Y HA 0.214 4.761 4.550 -0.005 0.000 0.369 257 Y C 0.503 176.480 175.900 0.129 0.000 1.226 257 Y CA 0.368 58.401 58.100 -0.113 0.000 1.949 257 Y CB -0.349 37.910 38.460 -0.334 0.000 2.059 257 Y HN -0.104 nan 8.280 nan 0.000 0.420 258 S N 0.953 116.896 115.700 0.406 0.000 2.538 258 S HA 0.910 5.377 4.470 -0.005 0.000 0.288 258 S C -0.690 174.121 174.600 0.351 0.000 1.108 258 S CA -0.761 57.649 58.200 0.350 0.000 0.971 258 S CB 1.741 65.105 63.200 0.273 0.000 1.041 258 S HN 0.412 nan 8.310 nan 0.000 0.483 259 A N 1.783 124.758 122.820 0.259 0.000 2.608 259 A HA 0.832 5.149 4.320 -0.005 0.000 0.292 259 A C -0.751 176.882 177.584 0.081 0.000 1.066 259 A CA -0.656 51.446 52.037 0.107 0.000 0.676 259 A CB 1.478 20.435 19.000 -0.071 0.000 1.277 259 A HN 0.547 nan 8.150 nan 0.000 0.413 260 T N -0.134 114.442 114.554 0.038 0.000 2.918 260 T HA 0.605 4.951 4.350 -0.005 0.000 0.286 260 T C 0.823 175.530 174.700 0.011 0.000 1.026 260 T CA 0.990 63.109 62.100 0.032 0.000 1.031 260 T CB 1.372 70.259 68.868 0.032 0.000 1.046 260 T HN 2.441 nan 8.240 nan 0.000 0.479 261 G N 1.750 110.560 108.800 0.017 0.000 2.272 261 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.280 261 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.280 261 G C 0.223 175.124 174.900 0.003 0.000 1.067 261 G CA -0.240 44.865 45.100 0.009 0.000 0.902 261 G HN 0.539 nan 8.290 nan 0.000 0.500 262 L N -0.642 120.590 121.223 0.016 0.000 2.808 262 L HA 0.374 4.711 4.340 -0.005 0.000 0.246 262 L C 1.930 178.820 176.870 0.034 0.000 1.153 262 L CA 0.724 55.576 54.840 0.020 0.000 0.956 262 L CB 0.615 42.695 42.059 0.035 0.000 1.270 262 L HN 0.284 nan 8.230 nan 0.000 0.528 263 E N -0.280 119.937 120.200 0.030 0.000 2.150 263 E HA -0.071 4.276 4.350 -0.005 0.000 0.193 263 E C 2.050 178.664 176.600 0.023 0.000 0.985 263 E CA 1.074 57.492 56.400 0.030 0.000 0.814 263 E CB -0.329 29.386 29.700 0.025 0.000 0.752 263 E HN 0.354 nan 8.360 nan 0.000 0.466 264 G N 0.382 109.191 108.800 0.016 0.000 3.094 264 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.208 264 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.208 264 G C 0.328 175.234 174.900 0.010 0.000 1.189 264 G CA -0.087 45.019 45.100 0.010 0.000 0.856 264 G HN 0.025 nan 8.290 nan 0.000 0.510 265 N N -0.132 118.580 118.700 0.020 0.000 2.707 265 N HA 0.349 5.086 4.740 -0.005 0.000 0.249 265 N C 1.107 176.644 175.510 0.046 0.000 1.299 265 N CA 0.127 53.192 53.050 0.025 0.000 0.769 265 N CB 1.015 39.516 38.487 0.023 0.000 1.236 265 N HN -0.043 nan 8.380 nan 0.000 0.524 266 A N 1.382 124.222 122.820 0.033 0.000 1.883 266 A HA -0.186 4.130 4.320 -0.005 0.000 0.217 266 A C 2.104 179.737 177.584 0.081 0.000 1.186 266 A CA 2.453 54.517 52.037 0.046 0.000 0.624 266 A CB -0.533 18.479 19.000 0.020 0.000 0.822 266 A HN 0.666 nan 8.150 nan 0.000 0.444 267 S N 0.044 115.779 115.700 0.058 0.000 2.368 267 S HA 0.083 4.550 4.470 -0.005 0.000 0.224 267 S C 2.148 176.920 174.600 0.287 0.000 1.029 267 S CA 1.322 59.582 58.200 0.100 0.000 0.988 267 S CB -0.762 62.349 63.200 -0.147 0.000 0.838 267 S HN 0.928 nan 8.310 nan 0.000 0.462 268 A N 2.007 124.962 122.820 0.224 0.000 1.902 268 A HA 0.152 4.469 4.320 -0.005 0.000 0.217 268 A C 2.329 180.127 177.584 0.358 0.000 1.181 268 A CA 1.337 53.561 52.037 0.311 0.000 0.623 268 A CB -0.965 18.130 19.000 0.158 0.000 0.818 268 A HN 0.528 nan 8.150 nan 0.000 0.443 269 L N -0.786 120.572 121.223 0.225 0.000 2.131 269 L HA -0.217 4.119 4.340 -0.005 0.000 0.210 269 L C 2.962 179.955 176.870 0.204 0.000 1.092 269 L CA 1.140 56.101 54.840 0.202 0.000 0.759 269 L CB -0.441 41.692 42.059 0.123 0.000 0.903 269 L HN 0.486 nan 8.230 nan 0.000 0.435 270 A N -0.665 122.273 122.820 0.198 0.000 1.972 270 A HA -0.197 4.120 4.320 -0.005 0.000 0.219 270 A C 1.981 179.622 177.584 0.095 0.000 1.169 270 A CA 1.342 53.468 52.037 0.147 0.000 0.635 270 A CB -0.309 18.802 19.000 0.184 0.000 0.810 270 A HN 0.342 nan 8.150 nan 0.000 0.446 271 L N -2.256 119.059 121.223 0.153 0.000 2.202 271 L HA 0.276 4.612 4.340 -0.005 0.000 0.205 271 L C -0.045 176.763 176.870 -0.103 0.000 1.083 271 L CA 1.056 55.874 54.840 -0.037 0.000 0.790 271 L CB -0.529 41.547 42.059 0.029 0.000 0.942 271 L HN 0.301 nan 8.230 nan 0.000 0.452 272 F N -0.824 119.239 119.950 0.188 0.000 2.427 272 F HA 0.378 4.901 4.527 -0.005 0.000 0.346 272 F C 0.881 176.759 175.800 0.129 0.000 1.120 272 F CA -0.690 57.433 58.000 0.206 0.000 1.033 272 F CB 1.342 40.453 39.000 0.184 0.000 1.126 272 F HN -0.255 nan 8.300 nan 0.000 0.462 273 S N 1.535 117.388 115.700 0.253 0.000 2.603 273 S HA 0.172 4.639 4.470 -0.005 0.000 0.268 273 S C 1.001 175.703 174.600 0.170 0.000 1.317 273 S CA -0.426 57.873 58.200 0.164 0.000 1.012 273 S CB 1.148 64.419 63.200 0.118 0.000 0.926 273 S HN 0.704 nan 8.310 nan 0.000 0.539 274 T N 2.733 117.356 114.554 0.115 0.000 2.942 274 T HA 0.087 4.434 4.350 -0.005 0.000 0.265 274 T C 0.787 175.531 174.700 0.073 0.000 1.062 274 T CA 0.514 62.668 62.100 0.090 0.000 1.139 274 T CB -0.239 68.667 68.868 0.064 0.000 0.883 274 T HN 0.591 nan 8.240 nan 0.000 0.468 275 R N 3.171 123.712 120.500 0.067 0.000 2.494 275 R HA 0.085 4.422 4.340 -0.005 0.000 0.291 275 R C 0.777 177.111 176.300 0.057 0.000 0.953 275 R CA -0.134 55.995 56.100 0.049 0.000 1.098 275 R CB 0.163 30.495 30.300 0.054 0.000 0.911 275 R HN 0.434 nan 8.270 nan 0.000 0.407 276 S N 3.974 119.674 115.700 -0.001 0.000 2.580 276 S HA -0.022 4.444 4.470 -0.005 0.000 0.266 276 S C 1.405 175.996 174.600 -0.014 0.000 1.354 276 S CA -0.581 57.590 58.200 -0.047 0.000 1.008 276 S CB 0.442 63.519 63.200 -0.206 0.000 0.898 276 S HN 0.881 nan 8.310 nan 0.000 0.555 277 W N 0.803 122.119 121.300 0.027 0.000 2.425 277 W HA -0.103 4.554 4.660 -0.006 0.000 0.277 277 W C 1.127 177.601 176.519 -0.075 0.000 1.231 277 W CA 0.789 58.162 57.345 0.048 0.000 1.248 277 W CB -1.153 28.433 29.460 0.210 0.000 1.117 277 W HN 0.635 nan 8.180 nan 0.000 0.568 278 Q N 1.384 120.610 119.800 -0.957 0.000 2.096 278 Q HA -0.146 4.191 4.340 -0.005 0.000 0.204 278 Q C 2.340 178.117 176.000 -0.371 0.000 0.982 278 Q CA 3.472 58.592 55.803 -1.137 0.000 0.850 278 Q CB -0.953 27.099 28.738 -1.143 0.000 0.901 278 Q HN 0.160 nan 8.270 nan 0.000 0.422 279 T N 0.102 114.547 114.554 -0.182 0.000 2.708 279 T HA -0.126 4.221 4.350 -0.005 0.000 0.266 279 T C 1.666 176.391 174.700 0.042 0.000 1.037 279 T CA 1.271 63.354 62.100 -0.028 0.000 1.146 279 T CB -0.124 68.736 68.868 -0.015 0.000 0.865 279 T HN 0.234 nan 8.240 nan 0.000 0.435 280 R N 0.882 121.427 120.500 0.075 0.000 2.083 280 R HA -0.049 4.288 4.340 -0.005 0.000 0.237 280 R C 2.782 179.169 176.300 0.146 0.000 1.137 280 R CA 1.439 57.612 56.100 0.123 0.000 0.951 280 R CB -0.506 29.895 30.300 0.169 0.000 0.851 280 R HN 0.357 nan 8.270 nan 0.000 0.434 281 A N 1.158 124.082 122.820 0.174 0.000 1.902 281 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 281 A C 2.170 179.916 177.584 0.270 0.000 1.181 281 A CA 1.132 53.314 52.037 0.243 0.000 0.623 281 A CB -0.559 18.605 19.000 0.275 0.000 0.818 281 A HN 0.202 nan 8.150 nan 0.000 0.443 282 L N -0.637 120.738 121.223 0.253 0.000 2.187 282 L HA -0.187 4.150 4.340 -0.005 0.000 0.213 282 L C 2.499 179.449 176.870 0.135 0.000 1.100 282 L CA 0.777 55.746 54.840 0.215 0.000 0.765 282 L CB -0.452 41.711 42.059 0.172 0.000 0.904 282 L HN 0.418 nan 8.230 nan 0.000 0.437 283 L N -0.342 120.950 121.223 0.116 0.000 2.083 283 L HA -0.240 4.097 4.340 -0.005 0.000 0.209 283 L C 2.453 179.375 176.870 0.086 0.000 1.083 283 L CA 1.363 56.256 54.840 0.090 0.000 0.752 283 L CB -0.155 41.952 42.059 0.080 0.000 0.899 283 L HN 0.254 nan 8.230 nan 0.000 0.433 284 I N -0.248 120.382 120.570 0.100 0.000 2.179 284 I HA -0.365 3.802 4.170 -0.005 0.000 0.242 284 I C 2.604 178.768 176.117 0.079 0.000 1.088 284 I CA 1.433 62.784 61.300 0.085 0.000 1.357 284 I CB -0.346 37.712 38.000 0.097 0.000 1.051 284 I HN 0.205 nan 8.210 nan 0.000 0.409 285 K N 1.219 121.675 120.400 0.093 0.000 2.057 285 K HA -0.191 4.125 4.320 -0.005 0.000 0.207 285 K C 2.248 178.881 176.600 0.056 0.000 1.049 285 K CA 1.480 57.806 56.287 0.065 0.000 0.931 285 K CB -0.160 32.376 32.500 0.059 0.000 0.714 285 K HN 0.300 nan 8.250 nan 0.000 0.440 286 A N 1.313 124.173 122.820 0.067 0.000 1.883 286 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 286 A C 2.126 179.758 177.584 0.081 0.000 1.186 286 A CA 1.559 53.636 52.037 0.065 0.000 0.624 286 A CB -0.733 18.307 19.000 0.067 0.000 0.822 286 A HN 0.334 nan 8.150 nan 0.000 0.444 287 L N -0.819 120.459 121.223 0.091 0.000 2.046 287 L HA -0.173 4.163 4.340 -0.005 0.000 0.208 287 L C 2.510 179.460 176.870 0.132 0.000 1.077 287 L CA 1.228 56.150 54.840 0.137 0.000 0.747 287 L CB -0.489 41.632 42.059 0.104 0.000 0.896 287 L HN 0.386 nan 8.230 nan 0.000 0.432 288 I N -0.122 120.491 120.570 0.073 0.000 2.179 288 I HA -0.307 3.860 4.170 -0.005 0.000 0.242 288 I C 1.985 178.105 176.117 0.005 0.000 1.088 288 I CA 1.260 62.580 61.300 0.034 0.000 1.357 288 I CB -0.367 37.645 38.000 0.021 0.000 1.051 288 I HN 0.254 nan 8.210 nan 0.000 0.409 289 D N 0.696 121.104 120.400 0.014 0.000 2.263 289 D HA -0.134 4.503 4.640 -0.005 0.000 0.208 289 D C 1.980 178.268 176.300 -0.020 0.000 0.971 289 D CA 1.031 55.028 54.000 -0.004 0.000 0.867 289 D CB -0.177 40.627 40.800 0.007 0.000 0.929 289 D HN 0.318 nan 8.370 nan 0.000 0.492 290 R N -0.786 119.713 120.500 -0.001 0.000 2.334 290 R HA 0.270 4.607 4.340 -0.005 0.000 0.220 290 R C 1.144 177.263 176.300 -0.302 0.000 0.917 290 R CA 0.474 56.549 56.100 -0.042 0.000 1.073 290 R CB 0.594 30.969 30.300 0.125 0.000 1.056 290 R HN 0.124 nan 8.270 nan 0.000 0.506 291 G N -0.140 108.494 108.800 -0.276 0.000 2.159 291 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.227 291 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.227 291 G C -0.018 174.609 174.900 -0.455 0.000 0.986 291 G CA -0.394 44.467 45.100 -0.398 0.000 0.651 291 G HN 0.353 nan 8.290 nan 0.000 0.523 292 Y N 1.215 121.506 120.300 -0.015 0.000 2.708 292 Y HA 0.251 4.799 4.550 -0.005 0.000 0.287 292 Y C 2.180 178.065 175.900 -0.026 0.000 1.145 292 Y CA 0.066 58.153 58.100 -0.021 0.000 1.249 292 Y CB 0.126 38.573 38.460 -0.021 0.000 1.152 292 Y HN 0.497 nan 8.280 nan 0.000 0.532 293 K N -1.005 119.430 120.400 0.059 0.000 2.160 293 K HA -0.203 4.114 4.320 -0.005 0.000 0.206 293 K C 0.372 176.983 176.600 0.018 0.000 1.047 293 K CA 2.120 58.424 56.287 0.028 0.000 0.930 293 K CB -0.064 32.434 32.500 -0.003 0.000 0.720 293 K HN 0.107 nan 8.250 nan 0.000 0.450 294 D N 0.355 120.771 120.400 0.026 0.000 2.363 294 D HA -0.011 4.625 4.640 -0.005 0.000 0.226 294 D C 1.044 177.349 176.300 0.009 0.000 1.020 294 D CA 0.443 54.449 54.000 0.011 0.000 0.892 294 D CB 0.262 41.069 40.800 0.012 0.000 0.900 294 D HN 0.165 nan 8.370 nan 0.000 0.531 295 R N 0.005 120.523 120.500 0.029 0.000 2.509 295 R HA 0.324 4.661 4.340 -0.005 0.000 0.300 295 R C 0.129 176.397 176.300 -0.054 0.000 0.985 295 R CA -0.215 55.882 56.100 -0.005 0.000 1.092 295 R CB 0.879 31.195 30.300 0.026 0.000 1.237 295 R HN 0.184 nan 8.270 nan 0.000 0.546 296 I N 1.509 122.047 120.570 -0.052 0.000 2.404 296 I HA 0.365 4.532 4.170 -0.005 0.000 0.293 296 I C -0.346 175.706 176.117 -0.107 0.000 0.992 296 I CA -0.713 60.547 61.300 -0.067 0.000 1.149 296 I CB 1.836 39.820 38.000 -0.026 0.000 1.315 296 I HN -0.282 nan 8.210 nan 0.000 0.446 297 L N 6.494 127.639 121.223 -0.131 0.000 2.362 297 L HA 0.650 4.987 4.340 -0.005 0.000 0.275 297 L C -0.853 175.967 176.870 -0.083 0.000 0.998 297 L CA -0.931 53.825 54.840 -0.138 0.000 0.820 297 L CB 2.258 44.181 42.059 -0.228 0.000 1.270 297 L HN 0.255 nan 8.230 nan 0.000 0.415 298 V N 1.730 121.605 119.914 -0.065 0.000 2.555 298 V HA 0.724 4.841 4.120 -0.005 0.000 0.302 298 V C -0.177 175.906 176.094 -0.019 0.000 1.038 298 V CA -0.208 62.071 62.300 -0.036 0.000 0.887 298 V CB 1.866 33.669 31.823 -0.033 0.000 0.991 298 V HN 0.863 nan 8.190 nan 0.000 0.434 299 S N 0.809 116.497 115.700 -0.019 0.000 2.727 299 S HA 0.525 4.992 4.470 -0.005 0.000 0.278 299 S C -0.176 174.400 174.600 -0.040 0.000 1.186 299 S CA -0.400 57.808 58.200 0.013 0.000 0.836 299 S CB 1.433 64.720 63.200 0.146 0.000 1.186 299 S HN 0.891 nan 8.310 nan 0.000 0.499 300 H N 0.401 119.590 119.070 0.198 0.000 2.681 300 H HA 0.360 4.913 4.556 -0.005 0.000 0.268 300 H C -0.058 175.491 175.328 0.367 0.000 0.967 300 H CA 0.507 56.698 56.048 0.239 0.000 1.233 300 H CB 0.207 30.087 29.762 0.196 0.000 1.445 300 H HN 0.587 nan 8.280 nan 0.000 0.494 301 D N -0.344 120.328 120.400 0.454 0.000 2.723 301 D HA -0.216 4.421 4.640 -0.005 0.000 0.236 301 D C -0.405 176.186 176.300 0.485 0.000 1.138 301 D CA 0.284 54.550 54.000 0.443 0.000 0.676 301 D CB -0.948 39.968 40.800 0.193 0.000 1.069 301 D HN 0.477 nan 8.370 nan 0.000 0.430 302 W N -0.504 120.881 121.300 0.142 0.000 2.116 302 W HA 0.512 5.169 4.660 -0.005 0.000 0.374 302 W C 0.161 176.539 176.519 -0.236 0.000 1.445 302 W CA -0.492 56.797 57.345 -0.093 0.000 1.582 302 W CB 0.584 29.872 29.460 -0.287 0.000 1.263 302 W HN 0.086 nan 8.180 nan 0.000 0.683 303 L N -0.971 119.736 121.223 -0.860 0.000 2.869 303 L HA 0.404 4.741 4.340 -0.005 0.000 0.265 303 L C -0.979 175.353 176.870 -0.897 0.000 1.011 303 L CA -0.776 53.606 54.840 -0.763 0.000 0.913 303 L CB 0.553 42.273 42.059 -0.564 0.000 1.490 303 L HN 0.311 nan 8.230 nan 0.000 0.410 304 F N -0.422 119.488 119.950 -0.067 0.000 2.706 304 F HA 0.761 5.285 4.527 -0.005 0.000 0.308 304 F C 1.116 176.942 175.800 0.044 0.000 1.095 304 F CA -0.108 57.897 58.000 0.008 0.000 1.244 304 F CB 1.191 40.213 39.000 0.037 0.000 1.063 304 F HN 0.794 nan 8.300 nan 0.000 0.582 305 G N -0.564 108.329 108.800 0.156 0.000 2.696 305 G HA2 0.507 4.464 3.960 -0.005 0.000 0.295 305 G HA3 0.507 4.464 3.960 -0.005 0.000 0.295 305 G C -2.037 173.070 174.900 0.345 0.000 1.398 305 G CA -0.360 44.930 45.100 0.316 0.000 0.920 305 G HN -0.167 nan 8.290 nan 0.000 0.492 306 F N 2.398 122.547 119.950 0.331 0.000 3.065 306 F HA 0.318 4.842 4.527 -0.005 0.000 0.383 306 F C 1.065 176.955 175.800 0.151 0.000 1.259 306 F CA -1.498 56.590 58.000 0.146 0.000 1.217 306 F CB 1.100 40.130 39.000 0.049 0.000 2.042 306 F HN 0.467 nan 8.300 nan 0.000 0.641 307 S N -0.368 115.499 115.700 0.279 0.000 2.528 307 S HA -0.040 4.427 4.470 -0.005 0.000 0.219 307 S C 1.522 175.862 174.600 -0.433 0.000 0.985 307 S CA 0.747 58.716 58.200 -0.385 0.000 0.914 307 S CB -0.278 62.240 63.200 -1.137 0.000 0.776 307 S HN 0.442 nan 8.310 nan 0.000 0.526 308 S N -0.394 115.243 115.700 -0.105 0.000 2.701 308 S HA 0.283 4.750 4.470 -0.005 0.000 0.220 308 S C -0.030 174.555 174.600 -0.025 0.000 0.954 308 S CA -0.477 57.700 58.200 -0.037 0.000 0.936 308 S CB -0.589 62.715 63.200 0.174 0.000 0.777 308 S HN 0.591 nan 8.310 nan 0.000 0.518 309 Y N 1.040 121.027 120.300 -0.523 0.000 3.048 309 Y HA 0.577 5.123 4.550 -0.006 0.000 0.305 309 Y C -0.131 175.539 175.900 -0.383 0.000 1.538 309 Y CA -1.920 55.824 58.100 -0.594 0.000 1.082 309 Y CB 0.843 38.557 38.460 -1.242 0.000 1.388 309 Y HN 0.088 nan 8.280 nan 0.000 0.557 310 V N 0.482 119.955 119.914 -0.734 0.000 2.963 310 V HA 0.297 4.414 4.120 -0.005 0.000 0.306 310 V C 0.060 176.027 176.094 -0.212 0.000 1.077 310 V CA -0.566 61.459 62.300 -0.458 0.000 1.124 310 V CB -0.027 31.477 31.823 -0.531 0.000 0.987 310 V HN 0.727 nan 8.190 nan 0.000 0.487 311 T N 4.655 119.142 114.554 -0.111 0.000 2.940 311 T HA 0.128 4.474 4.350 -0.005 0.000 0.309 311 T C 0.939 175.584 174.700 -0.093 0.000 1.056 311 T CA 0.874 62.938 62.100 -0.061 0.000 1.137 311 T CB -0.240 68.591 68.868 -0.062 0.000 0.976 311 T HN 1.052 nan 8.240 nan 0.000 0.547 312 N N -0.024 118.614 118.700 -0.104 0.000 2.778 312 N HA -0.181 4.556 4.740 -0.005 0.000 0.249 312 N C 0.818 176.325 175.510 -0.005 0.000 1.069 312 N CA 0.538 53.548 53.050 -0.066 0.000 0.831 312 N CB -1.292 37.154 38.487 -0.067 0.000 1.142 312 N HN 0.592 nan 8.380 nan 0.000 0.573 313 I N 0.589 121.167 120.570 0.013 0.000 2.399 313 I HA -0.185 3.981 4.170 -0.005 0.000 0.254 313 I C 2.165 178.370 176.117 0.146 0.000 1.146 313 I CA 1.486 62.841 61.300 0.092 0.000 1.412 313 I CB -0.059 38.011 38.000 0.117 0.000 1.076 313 I HN 0.211 nan 8.210 nan 0.000 0.432 314 M N -0.312 119.368 119.600 0.133 0.000 2.213 314 M HA -0.174 4.303 4.480 -0.005 0.000 0.263 314 M C 1.780 178.145 176.300 0.109 0.000 1.062 314 M CA 1.380 56.759 55.300 0.131 0.000 1.105 314 M CB -1.312 31.370 32.600 0.137 0.000 1.385 314 M HN 0.258 nan 8.290 nan 0.000 0.417 315 D N 0.286 120.730 120.400 0.074 0.000 2.104 315 D HA -0.114 4.523 4.640 -0.005 0.000 0.194 315 D C 2.227 178.559 176.300 0.054 0.000 0.994 315 D CA 1.171 55.203 54.000 0.054 0.000 0.830 315 D CB -0.446 40.368 40.800 0.022 0.000 0.959 315 D HN 0.188 nan 8.370 nan 0.000 0.452 316 V N 1.215 121.161 119.914 0.052 0.000 2.261 316 V HA -0.269 3.848 4.120 -0.005 0.000 0.246 316 V C 2.610 178.716 176.094 0.020 0.000 1.047 316 V CA 1.553 63.864 62.300 0.018 0.000 1.015 316 V CB -0.520 31.326 31.823 0.038 0.000 0.642 316 V HN 0.176 nan 8.190 nan 0.000 0.446 317 M N -0.162 119.525 119.600 0.145 0.000 2.086 317 M HA -0.185 4.292 4.480 -0.005 0.000 0.261 317 M C 1.973 178.504 176.300 0.384 0.000 1.067 317 M CA 1.869 57.346 55.300 0.295 0.000 1.116 317 M CB -0.657 32.032 32.600 0.148 0.000 1.348 317 M HN 0.316 nan 8.290 nan 0.000 0.407 318 D N -0.181 120.388 120.400 0.282 0.000 2.219 318 D HA -0.074 4.563 4.640 -0.005 0.000 0.205 318 D C 2.050 178.435 176.300 0.141 0.000 0.970 318 D CA 0.935 55.100 54.000 0.275 0.000 0.851 318 D CB -0.217 40.710 40.800 0.211 0.000 0.943 318 D HN 0.327 nan 8.370 nan 0.000 0.488 319 R N 0.002 120.549 120.500 0.077 0.000 2.090 319 R HA 0.043 4.379 4.340 -0.005 0.000 0.228 319 R C 2.414 178.706 176.300 -0.012 0.000 1.110 319 R CA 0.503 56.614 56.100 0.019 0.000 0.973 319 R CB -0.085 30.211 30.300 -0.007 0.000 0.869 319 R HN 0.212 nan 8.270 nan 0.000 0.440 320 I N 0.534 121.077 120.570 -0.046 0.000 2.202 320 I HA -0.221 3.946 4.170 -0.005 0.000 0.242 320 I C 0.824 176.902 176.117 -0.065 0.000 1.091 320 I CA 1.012 62.250 61.300 -0.104 0.000 1.368 320 I CB -0.040 37.767 38.000 -0.321 0.000 1.058 320 I HN 0.067 nan 8.210 nan 0.000 0.410 321 N N 0.635 119.313 118.700 -0.037 0.000 2.841 321 N HA 0.177 4.914 4.740 -0.005 0.000 0.257 321 N C -1.941 173.478 175.510 -0.152 0.000 1.396 321 N CA -2.031 50.866 53.050 -0.253 0.000 0.823 321 N CB 0.677 38.687 38.487 -0.796 0.000 1.162 321 N HN -0.091 nan 8.380 nan 0.000 0.503 322 P HA -0.021 nan 4.420 nan 0.000 0.226 322 P C 0.273 177.557 177.300 -0.028 0.000 1.153 322 P CA 0.832 63.929 63.100 -0.005 0.000 0.777 322 P CB 0.505 32.202 31.700 -0.005 0.000 0.794 323 D N -0.536 119.842 120.400 -0.037 0.000 2.348 323 D HA 0.012 4.649 4.640 -0.005 0.000 0.216 323 D C 1.696 177.978 176.300 -0.030 0.000 0.970 323 D CA 1.180 55.220 54.000 0.067 0.000 0.889 323 D CB -0.174 40.686 40.800 0.100 0.000 0.912 323 D HN 0.115 nan 8.370 nan 0.000 0.524 324 G N 1.424 110.013 108.800 -0.353 0.000 2.622 324 G HA2 -0.396 3.561 3.960 -0.005 0.000 0.307 324 G HA3 -0.396 3.561 3.960 -0.005 0.000 0.307 324 G C 0.912 175.321 174.900 -0.819 0.000 1.226 324 G CA 0.550 45.246 45.100 -0.672 0.000 0.997 324 G HN 0.313 nan 8.290 nan 0.000 0.551 325 M N 1.856 121.184 119.600 -0.454 0.000 2.618 325 M HA 0.315 4.792 4.480 -0.005 0.000 0.240 325 M C 2.420 178.528 176.300 -0.321 0.000 1.123 325 M CA 1.022 55.925 55.300 -0.662 0.000 1.060 325 M CB 0.188 32.694 32.600 -0.156 0.000 1.535 325 M HN 0.634 nan 8.290 nan 0.000 0.507 326 A N -0.536 122.169 122.820 -0.190 0.000 2.251 326 A HA -0.005 4.311 4.320 -0.005 0.000 0.209 326 A C 1.687 179.225 177.584 -0.076 0.000 1.187 326 A CA 0.077 51.996 52.037 -0.198 0.000 0.823 326 A CB -0.667 18.035 19.000 -0.497 0.000 0.846 326 A HN 0.515 nan 8.150 nan 0.000 0.486 327 F N 0.538 120.410 119.950 -0.130 0.000 2.095 327 F HA -0.212 4.312 4.527 -0.005 0.000 0.298 327 F C 2.127 177.878 175.800 -0.082 0.000 1.104 327 F CA 2.210 60.130 58.000 -0.134 0.000 1.232 327 F CB -0.265 38.610 39.000 -0.209 0.000 0.987 327 F HN 0.063 nan 8.300 nan 0.000 0.475 328 V N 2.157 122.200 119.914 0.215 0.000 2.220 328 V HA -0.264 3.853 4.120 -0.005 0.000 0.246 328 V C -0.293 175.751 176.094 -0.083 0.000 1.049 328 V CA 2.717 64.984 62.300 -0.056 0.000 1.003 328 V CB -2.040 29.741 31.823 -0.070 0.000 0.634 328 V HN 0.270 nan 8.190 nan 0.000 0.444 329 P HA -0.128 nan 4.420 nan 0.000 0.218 329 P C 1.830 179.016 177.300 -0.189 0.000 1.149 329 P CA 1.577 64.577 63.100 -0.167 0.000 0.817 329 P CB 0.004 31.428 31.700 -0.459 0.000 0.785 330 L N -1.711 119.356 121.223 -0.259 0.000 2.209 330 L HA 0.030 4.367 4.340 -0.005 0.000 0.207 330 L C 2.837 179.522 176.870 -0.308 0.000 1.094 330 L CA 0.993 55.681 54.840 -0.254 0.000 0.790 330 L CB -0.292 41.621 42.059 -0.242 0.000 0.932 330 L HN -0.113 nan 8.230 nan 0.000 0.447 331 R N -1.212 118.954 120.500 -0.556 0.000 2.197 331 R HA 0.137 4.474 4.340 -0.005 0.000 0.188 331 R C 2.120 178.133 176.300 -0.478 0.000 1.015 331 R CA 0.601 56.255 56.100 -0.743 0.000 1.132 331 R CB -0.358 28.903 30.300 -1.731 0.000 1.134 331 R HN 0.052 nan 8.270 nan 0.000 0.560 332 V N 2.508 122.104 119.914 -0.530 0.000 2.307 332 V HA -0.191 3.925 4.120 -0.005 0.000 0.245 332 V C 2.459 178.641 176.094 0.148 0.000 1.045 332 V CA 1.495 63.759 62.300 -0.060 0.000 1.024 332 V CB -0.397 31.400 31.823 -0.043 0.000 0.651 332 V HN 0.110 nan 8.190 nan 0.000 0.449 333 I N 0.135 120.746 120.570 0.067 0.000 2.179 333 I HA -0.100 4.067 4.170 -0.005 0.000 0.242 333 I C 0.146 176.330 176.117 0.110 0.000 1.088 333 I CA 1.600 62.966 61.300 0.111 0.000 1.357 333 I CB -2.798 35.286 38.000 0.140 0.000 1.051 333 I HN 0.328 nan 8.210 nan 0.000 0.409 334 P HA -0.196 nan 4.420 nan 0.000 0.216 334 P C 2.036 179.430 177.300 0.156 0.000 1.150 334 P CA 1.250 64.404 63.100 0.091 0.000 0.837 334 P CB -0.205 31.530 31.700 0.060 0.000 0.786 335 F N 0.343 120.348 119.950 0.092 0.000 2.095 335 F HA -0.194 4.330 4.527 -0.005 0.000 0.298 335 F C 1.915 177.765 175.800 0.083 0.000 1.104 335 F CA 1.560 59.642 58.000 0.136 0.000 1.232 335 F CB -0.931 38.247 39.000 0.298 0.000 0.987 335 F HN -0.256 nan 8.300 nan 0.000 0.475 336 L N 0.002 121.306 121.223 0.136 0.000 2.046 336 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 336 L C 2.740 179.571 176.870 -0.065 0.000 1.077 336 L CA 1.697 56.533 54.840 -0.006 0.000 0.747 336 L CB -0.750 41.373 42.059 0.106 0.000 0.896 336 L HN 0.121 nan 8.230 nan 0.000 0.432 337 R N 0.507 121.000 120.500 -0.012 0.000 2.081 337 R HA -0.194 4.143 4.340 -0.005 0.000 0.235 337 R C 2.103 178.367 176.300 -0.059 0.000 1.131 337 R CA 1.641 57.728 56.100 -0.022 0.000 0.960 337 R CB -0.051 30.253 30.300 0.008 0.000 0.856 337 R HN 0.379 nan 8.270 nan 0.000 0.436 338 E N -0.180 119.971 120.200 -0.081 0.000 2.204 338 E HA -0.118 4.229 4.350 -0.005 0.000 0.194 338 E C 1.338 177.833 176.600 -0.174 0.000 0.989 338 E CA 0.741 57.078 56.400 -0.105 0.000 0.824 338 E CB 0.256 29.913 29.700 -0.072 0.000 0.756 338 E HN 0.103 nan 8.360 nan 0.000 0.477 339 K N -0.585 119.653 120.400 -0.271 0.000 2.487 339 K HA 0.063 4.380 4.320 -0.005 0.000 0.192 339 K C 1.045 177.557 176.600 -0.148 0.000 1.027 339 K CA 0.754 56.879 56.287 -0.269 0.000 1.054 339 K CB 0.858 33.111 32.500 -0.412 0.000 0.824 339 K HN 0.282 nan 8.250 nan 0.000 0.510 340 G N 0.686 109.422 108.800 -0.106 0.000 2.176 340 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.232 340 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.232 340 G C 0.150 175.020 174.900 -0.050 0.000 0.986 340 G CA 0.027 45.087 45.100 -0.067 0.000 0.643 340 G HN 0.101 nan 8.290 nan 0.000 0.522 341 V N 2.574 122.458 119.914 -0.050 0.000 2.493 341 V HA 0.294 4.411 4.120 -0.005 0.000 0.292 341 V C -1.210 174.872 176.094 -0.019 0.000 1.016 341 V CA -0.668 61.616 62.300 -0.027 0.000 1.097 341 V CB 0.706 32.522 31.823 -0.013 0.000 0.947 341 V HN 0.194 nan 8.190 nan 0.000 0.479 342 P HA 0.149 nan 4.420 nan 0.000 0.268 342 P C -2.049 175.248 177.300 -0.006 0.000 1.205 342 P CA -1.277 61.816 63.100 -0.012 0.000 0.771 342 P CB 0.133 31.824 31.700 -0.014 0.000 0.858 343 P HA -0.222 nan 4.420 nan 0.000 0.216 343 P C 1.117 178.418 177.300 0.003 0.000 1.153 343 P CA 1.620 64.724 63.100 0.007 0.000 0.858 343 P CB 0.002 31.707 31.700 0.008 0.000 0.789 344 E N -1.245 118.954 120.200 -0.003 0.000 2.118 344 E HA -0.137 4.210 4.350 -0.005 0.000 0.195 344 E C 1.992 178.584 176.600 -0.013 0.000 0.992 344 E CA 1.629 58.025 56.400 -0.007 0.000 0.804 344 E CB -1.495 28.199 29.700 -0.009 0.000 0.741 344 E HN 0.245 nan 8.360 nan 0.000 0.458 345 T N 0.731 115.277 114.554 -0.013 0.000 2.777 345 T HA -0.055 4.292 4.350 -0.005 0.000 0.266 345 T C 1.849 176.536 174.700 -0.021 0.000 1.040 345 T CA 0.833 62.923 62.100 -0.017 0.000 1.141 345 T CB -0.210 68.649 68.868 -0.014 0.000 0.868 345 T HN 0.059 nan 8.240 nan 0.000 0.444 346 L N 0.764 121.979 121.223 -0.013 0.000 2.056 346 L HA -0.041 4.296 4.340 -0.005 0.000 0.207 346 L C 3.074 179.915 176.870 -0.048 0.000 1.078 346 L CA 1.095 55.925 54.840 -0.016 0.000 0.749 346 L CB -0.723 41.346 42.059 0.016 0.000 0.901 346 L HN 0.226 nan 8.230 nan 0.000 0.433 347 A N 0.586 123.388 122.820 -0.029 0.000 1.883 347 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 347 A C 2.422 179.964 177.584 -0.071 0.000 1.186 347 A CA 1.978 53.990 52.037 -0.042 0.000 0.624 347 A CB -1.430 17.565 19.000 -0.009 0.000 0.822 347 A HN 0.446 nan 8.150 nan 0.000 0.444 348 G N -0.657 108.112 108.800 -0.051 0.000 2.446 348 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.217 348 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.217 348 G C 1.536 176.391 174.900 -0.075 0.000 1.168 348 G CA 1.386 46.455 45.100 -0.051 0.000 0.771 348 G HN 0.354 nan 8.290 nan 0.000 0.551 349 V N 1.523 121.386 119.914 -0.086 0.000 2.343 349 V HA -0.163 3.954 4.120 -0.005 0.000 0.247 349 V C 3.246 179.231 176.094 -0.182 0.000 1.051 349 V CA 2.476 64.712 62.300 -0.106 0.000 1.036 349 V CB -0.781 30.994 31.823 -0.081 0.000 0.654 349 V HN 0.669 nan 8.190 nan 0.000 0.451 350 T N -3.756 110.628 114.554 -0.284 0.000 3.067 350 T HA 0.086 4.432 4.350 -0.005 0.000 0.257 350 T C 1.391 175.823 174.700 -0.446 0.000 1.105 350 T CA 1.093 62.855 62.100 -0.564 0.000 1.104 350 T CB 0.642 68.828 68.868 -1.138 0.000 0.925 350 T HN 0.245 nan 8.240 nan 0.000 0.498 351 V N 0.433 120.204 119.914 -0.239 0.000 3.054 351 V HA 0.465 4.582 4.120 -0.005 0.000 0.227 351 V C 2.914 178.968 176.094 -0.066 0.000 1.252 351 V CA 0.490 62.718 62.300 -0.121 0.000 1.279 351 V CB -0.635 31.150 31.823 -0.063 0.000 1.118 351 V HN 0.456 nan 8.190 nan 0.000 0.504 352 A N 0.881 123.666 122.820 -0.058 0.000 1.873 352 A HA -0.161 4.156 4.320 -0.005 0.000 0.215 352 A C 1.931 179.502 177.584 -0.022 0.000 1.186 352 A CA 2.092 54.110 52.037 -0.032 0.000 0.616 352 A CB -0.665 18.318 19.000 -0.027 0.000 0.823 352 A HN 0.569 nan 8.150 nan 0.000 0.442 353 N N 0.234 118.911 118.700 -0.038 0.000 2.084 353 N HA -0.084 4.653 4.740 -0.005 0.000 0.190 353 N C -0.805 174.712 175.510 0.012 0.000 1.030 353 N CA 1.762 54.795 53.050 -0.028 0.000 0.849 353 N CB -1.717 36.730 38.487 -0.067 0.000 1.012 353 N HN 0.306 nan 8.380 nan 0.000 0.423 354 P HA -0.050 nan 4.420 nan 0.000 0.216 354 P C 1.051 178.410 177.300 0.098 0.000 1.150 354 P CA 1.545 64.690 63.100 0.074 0.000 0.837 354 P CB -0.048 31.667 31.700 0.025 0.000 0.786 355 A N -0.212 122.632 122.820 0.040 0.000 1.877 355 A HA -0.217 4.100 4.320 -0.005 0.000 0.216 355 A C 2.417 180.018 177.584 0.028 0.000 1.186 355 A CA 1.647 53.696 52.037 0.020 0.000 0.620 355 A CB -1.201 17.799 19.000 0.001 0.000 0.822 355 A HN 0.011 nan 8.150 nan 0.000 0.443 356 R N -1.961 118.564 120.500 0.042 0.000 2.081 356 R HA -0.138 4.199 4.340 -0.005 0.000 0.235 356 R C 1.960 178.314 176.300 0.089 0.000 1.131 356 R CA 1.704 57.831 56.100 0.045 0.000 0.960 356 R CB -0.395 29.929 30.300 0.040 0.000 0.856 356 R HN 0.514 nan 8.270 nan 0.000 0.436 357 F N 1.064 120.984 119.950 -0.049 0.000 2.075 357 F HA -0.122 4.402 4.527 -0.006 0.000 0.297 357 F C 1.730 177.496 175.800 -0.057 0.000 1.113 357 F CA 1.477 59.445 58.000 -0.054 0.000 1.218 357 F CB -0.324 38.647 39.000 -0.048 0.000 0.984 357 F HN -0.041 nan 8.300 nan 0.000 0.472 358 L N -0.451 120.731 121.223 -0.069 0.000 2.156 358 L HA -0.061 4.276 4.340 -0.005 0.000 0.208 358 L C 1.038 177.812 176.870 -0.160 0.000 1.095 358 L CA 0.310 55.036 54.840 -0.191 0.000 0.770 358 L CB -0.898 41.117 42.059 -0.074 0.000 0.914 358 L HN -0.117 nan 8.230 nan 0.000 0.439 359 S N 1.193 116.835 115.700 -0.096 0.000 2.555 359 S HA 0.075 4.542 4.470 -0.005 0.000 0.293 359 S C -2.148 172.388 174.600 -0.107 0.000 1.248 359 S CA -0.849 57.300 58.200 -0.085 0.000 1.096 359 S CB -0.029 63.139 63.200 -0.053 0.000 0.881 359 S HN -0.003 nan 8.310 nan 0.000 0.498 360 P HA 0.187 nan 4.420 nan 0.000 0.263 360 P C -0.280 176.970 177.300 -0.082 0.000 1.195 360 P CA 0.226 63.263 63.100 -0.105 0.000 0.762 360 P CB 0.608 32.255 31.700 -0.089 0.000 0.799 361 T N 0.000 114.502 114.554 -0.087 0.000 3.816 361 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 361 T CA 0.000 62.059 62.100 -0.067 0.000 1.349 361 T CB 0.000 68.828 68.868 -0.066 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658