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 2owm_1_A DATA FIRST_RESID 34 DATA SEQUENCE KDPGANVRVV VRVRAFLPRE LERNAECIVE MDPATERTSL LVPQXXXXXX DATA SEQUENCE XXXXXXXXXL EEKSFTFDKS FWSHNTEDEH YATQEHVYDS LGEEFLDHNF DATA SEQUENCE EGYHTCIFAY GQTGSGKSYT MMGTPDQPGL IPRTCEDLFQ RIASAQDETP DATA SEQUENCE NISYNVKVSY FEVYNEHVRD LLAPVVPNKP PYYLKVRESP TEGPYVKDLT DATA SEQUENCE EVPVRGLEEI IRWMRIGDGS RTVASTKMND TSSRSHAVFT IMLKQIHXXX DATA SEQUENCE XXXXTTERSS RIRLVDLAGS ERXXXXXXXX XXXXXXSNIN KSLTTLGRVI DATA SEQUENCE AALADXXXXX XXXXXXXXXX XXXXXXXXXX VVPYRDSVLT WLLKDSLGGN DATA SEQUENCE SKTAMIACIS PTDYDETLST LRYADQAKRI RTRAVVNQV 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.608 176.600 0.013 0.000 0.988 34 K CA 0.000 56.294 56.287 0.012 0.000 0.838 34 K CB 0.000 32.506 32.500 0.010 0.000 1.064 35 D N -1.693 118.716 120.400 0.016 0.000 2.583 35 D HA 0.609 5.249 4.640 -0.001 0.000 0.248 35 D C -2.104 174.208 176.300 0.021 0.000 1.209 35 D CA -0.707 53.303 54.000 0.017 0.000 0.848 35 D CB 1.946 42.757 40.800 0.017 0.000 1.431 35 D HN -0.103 nan 8.370 nan 0.000 0.436 36 P HA 0.289 nan 4.420 nan 0.000 0.261 36 P C 0.409 177.731 177.300 0.036 0.000 1.352 36 P CA -0.282 62.834 63.100 0.027 0.000 0.891 36 P CB 0.397 32.109 31.700 0.021 0.000 1.383 37 G N 1.053 109.873 108.800 0.034 0.000 2.354 37 G HA2 0.389 4.349 3.960 -0.001 0.000 0.266 37 G HA3 0.389 4.349 3.960 -0.001 0.000 0.266 37 G C 0.149 175.074 174.900 0.043 0.000 1.242 37 G CA -0.154 44.970 45.100 0.040 0.000 0.923 37 G HN 0.406 nan 8.290 nan 0.000 0.476 38 A N 3.500 126.349 122.820 0.049 0.000 2.488 38 A HA 0.307 4.627 4.320 -0.001 0.000 0.249 38 A C 0.625 178.233 177.584 0.040 0.000 1.083 38 A CA -0.323 51.737 52.037 0.037 0.000 0.768 38 A CB 0.136 19.151 19.000 0.025 0.000 1.017 38 A HN 0.769 nan 8.150 nan 0.000 0.496 39 N N 0.624 119.346 118.700 0.037 0.000 2.530 39 N HA 0.344 5.083 4.740 -0.001 0.000 0.273 39 N C -0.365 175.180 175.510 0.058 0.000 1.173 39 N CA -0.296 52.782 53.050 0.048 0.000 0.967 39 N CB 1.130 39.643 38.487 0.044 0.000 1.109 39 N HN 0.409 nan 8.380 nan 0.000 0.453 40 V N 2.536 122.494 119.914 0.073 0.000 2.509 40 V HA -0.055 4.064 4.120 -0.001 0.000 0.297 40 V C 1.046 177.182 176.094 0.069 0.000 1.014 40 V CA 0.368 62.719 62.300 0.086 0.000 1.127 40 V CB -0.219 31.664 31.823 0.099 0.000 0.925 40 V HN 0.578 nan 8.190 nan 0.000 0.480 41 R N 3.946 124.496 120.500 0.084 0.000 2.401 41 R HA 0.406 4.745 4.340 -0.001 0.000 0.299 41 R C -1.026 175.252 176.300 -0.037 0.000 1.064 41 R CA -0.200 55.930 56.100 0.049 0.000 1.000 41 R CB 0.846 31.204 30.300 0.097 0.000 0.973 41 R HN 0.564 nan 8.270 nan 0.000 0.438 42 V N 5.124 125.027 119.914 -0.018 0.000 2.540 42 V HA 0.495 4.614 4.120 -0.001 0.000 0.302 42 V C -0.625 175.418 176.094 -0.086 0.000 1.035 42 V CA -0.675 61.592 62.300 -0.055 0.000 0.873 42 V CB 1.896 33.769 31.823 0.083 0.000 0.992 42 V HN 0.519 nan 8.190 nan 0.000 0.428 43 V N 5.554 125.329 119.914 -0.232 0.000 2.932 43 V HA 0.734 4.854 4.120 -0.001 0.000 0.307 43 V C -0.928 174.952 176.094 -0.356 0.000 1.147 43 V CA -0.384 61.754 62.300 -0.271 0.000 0.951 43 V CB 2.593 34.295 31.823 -0.201 0.000 1.031 43 V HN 0.887 nan 8.190 nan 0.000 0.426 44 V N 4.332 124.009 119.914 -0.394 0.000 2.815 44 V HA 0.813 4.932 4.120 -0.001 0.000 0.314 44 V C -0.638 175.434 176.094 -0.036 0.000 1.064 44 V CA -0.775 61.346 62.300 -0.299 0.000 0.952 44 V CB 1.890 33.415 31.823 -0.497 0.000 1.020 44 V HN 1.008 nan 8.190 nan 0.000 0.439 45 R N 3.069 123.572 120.500 0.006 0.000 2.500 45 R HA 0.603 4.942 4.340 -0.001 0.000 0.299 45 R C -1.709 174.578 176.300 -0.021 0.000 1.038 45 R CA -0.493 55.649 56.100 0.070 0.000 0.903 45 R CB 2.016 32.370 30.300 0.089 0.000 1.177 45 R HN 0.881 nan 8.270 nan 0.000 0.455 46 V N 6.147 126.032 119.914 -0.048 0.000 2.488 46 V HA 0.317 4.436 4.120 -0.001 0.000 0.277 46 V C 0.174 176.140 176.094 -0.214 0.000 1.046 46 V CA -0.336 61.884 62.300 -0.132 0.000 0.986 46 V CB 0.806 32.534 31.823 -0.157 0.000 0.989 46 V HN 0.745 nan 8.190 nan 0.000 0.475 47 R N 6.723 127.118 120.500 -0.175 0.000 2.549 47 R HA 0.711 5.051 4.340 -0.001 0.000 0.259 47 R C -0.046 176.162 176.300 -0.153 0.000 1.095 47 R CA 0.105 56.092 56.100 -0.188 0.000 1.148 47 R CB 1.008 31.205 30.300 -0.172 0.000 1.181 47 R HN 0.729 nan 8.270 nan 0.000 0.571 48 A N 0.876 123.576 122.820 -0.200 0.000 2.313 48 A HA 0.431 4.750 4.320 -0.001 0.000 0.261 48 A C -0.437 177.074 177.584 -0.122 0.000 1.090 48 A CA -0.523 51.347 52.037 -0.279 0.000 0.807 48 A CB -0.107 18.730 19.000 -0.271 0.000 1.055 48 A HN 0.506 nan 8.150 nan 0.000 0.492 49 F N -0.228 119.694 119.950 -0.048 0.000 2.553 49 F HA 0.249 4.775 4.527 -0.001 0.000 0.356 49 F C 0.723 176.500 175.800 -0.038 0.000 1.142 49 F CA 0.328 58.341 58.000 0.022 0.000 1.322 49 F CB 0.149 39.168 39.000 0.032 0.000 1.126 49 F HN 0.291 nan 8.300 nan 0.000 0.599 50 L N 4.955 126.302 121.223 0.206 0.000 2.350 50 L HA 0.226 4.565 4.340 -0.001 0.000 0.275 50 L C -1.394 175.508 176.870 0.054 0.000 1.099 50 L CA -1.725 53.163 54.840 0.079 0.000 0.808 50 L CB 0.666 42.754 42.059 0.049 0.000 1.149 50 L HN 0.391 nan 8.230 nan 0.000 0.442 51 P HA -0.298 nan 4.420 nan 0.000 0.219 51 P C 1.775 179.068 177.300 -0.011 0.000 1.158 51 P CA 2.321 65.421 63.100 0.000 0.000 0.895 51 P CB 0.039 31.736 31.700 -0.005 0.000 0.792 52 R N 0.568 121.066 120.500 -0.004 0.000 2.094 52 R HA -0.251 4.088 4.340 -0.001 0.000 0.239 52 R C 2.166 178.450 176.300 -0.026 0.000 1.137 52 R CA 2.486 58.581 56.100 -0.009 0.000 0.943 52 R CB -2.192 28.109 30.300 0.002 0.000 0.850 52 R HN 0.420 nan 8.270 nan 0.000 0.433 53 E N 0.428 120.615 120.200 -0.022 0.000 2.046 53 E HA -0.010 4.340 4.350 -0.001 0.000 0.190 53 E C 2.243 178.729 176.600 -0.190 0.000 0.982 53 E CA 0.722 57.078 56.400 -0.074 0.000 0.800 53 E CB -0.129 29.573 29.700 0.004 0.000 0.756 53 E HN 0.262 nan 8.360 nan 0.000 0.449 54 L N 1.653 122.780 121.223 -0.160 0.000 2.021 54 L HA -0.279 4.061 4.340 -0.001 0.000 0.215 54 L C 2.259 179.043 176.870 -0.143 0.000 1.074 54 L CA 1.958 56.686 54.840 -0.187 0.000 0.760 54 L CB -0.645 41.378 42.059 -0.060 0.000 0.889 54 L HN 0.155 nan 8.230 nan 0.000 0.433 55 E N -0.372 119.775 120.200 -0.089 0.000 2.187 55 E HA -0.268 4.082 4.350 -0.001 0.000 0.199 55 E C 2.200 178.756 176.600 -0.073 0.000 1.004 55 E CA 1.305 57.666 56.400 -0.064 0.000 0.813 55 E CB -0.121 29.553 29.700 -0.044 0.000 0.736 55 E HN 0.268 nan 8.360 nan 0.000 0.468 56 R N -0.731 119.711 120.500 -0.097 0.000 2.334 56 R HA 0.011 4.351 4.340 -0.001 0.000 0.220 56 R C 0.420 176.661 176.300 -0.097 0.000 0.917 56 R CA 1.011 57.061 56.100 -0.083 0.000 1.073 56 R CB -0.752 29.505 30.300 -0.072 0.000 1.056 56 R HN 0.294 nan 8.270 nan 0.000 0.506 57 N N 0.009 118.633 118.700 -0.128 0.000 2.710 57 N HA -0.241 4.499 4.740 -0.001 0.000 0.249 57 N C 0.033 175.442 175.510 -0.169 0.000 1.059 57 N CA 0.756 53.726 53.050 -0.133 0.000 0.720 57 N CB -2.005 36.443 38.487 -0.065 0.000 0.983 57 N HN 0.559 nan 8.380 nan 0.000 0.544 58 A N -0.574 122.084 122.820 -0.270 0.000 2.540 58 A HA 0.425 4.745 4.320 -0.001 0.000 0.239 58 A C 0.513 177.985 177.584 -0.187 0.000 1.061 58 A CA 0.533 52.435 52.037 -0.225 0.000 0.758 58 A CB 0.204 19.050 19.000 -0.256 0.000 0.991 58 A HN 0.840 nan 8.150 nan 0.000 0.502 59 E N 0.596 120.803 120.200 0.011 0.000 2.390 59 E HA 0.248 4.598 4.350 -0.001 0.000 0.261 59 E C -0.685 176.105 176.600 0.316 0.000 1.076 59 E CA -0.166 56.313 56.400 0.132 0.000 0.905 59 E CB 0.661 30.425 29.700 0.106 0.000 0.984 59 E HN 0.728 nan 8.360 nan 0.000 0.427 60 C N 5.961 125.481 119.300 0.367 0.000 2.319 60 C HA 0.486 4.945 4.460 -0.001 0.000 0.323 60 C C 0.752 175.843 174.990 0.169 0.000 1.277 60 C CA -0.533 58.667 59.018 0.303 0.000 1.517 60 C CB -1.112 26.795 27.740 0.279 0.000 2.206 60 C HN 0.767 nan 8.230 nan 0.000 0.486 61 I N 4.132 124.777 120.570 0.125 0.000 3.936 61 I HA 0.458 4.627 4.170 -0.001 0.000 0.330 61 I C -0.646 175.546 176.117 0.125 0.000 1.509 61 I CA -0.069 61.318 61.300 0.145 0.000 1.126 61 I CB 0.008 38.127 38.000 0.199 0.000 1.115 61 I HN 0.276 nan 8.210 nan 0.000 0.424 62 V N 1.692 121.661 119.914 0.091 0.000 2.604 62 V HA 0.471 4.590 4.120 -0.001 0.000 0.305 62 V C -0.502 175.730 176.094 0.231 0.000 1.043 62 V CA -0.358 62.021 62.300 0.131 0.000 0.888 62 V CB 2.179 34.046 31.823 0.074 0.000 0.995 62 V HN 0.365 nan 8.190 nan 0.000 0.429 63 E N 4.605 124.921 120.200 0.194 0.000 2.256 63 E HA 0.625 4.974 4.350 -0.001 0.000 0.268 63 E C -1.633 175.028 176.600 0.101 0.000 0.877 63 E CA -0.730 55.738 56.400 0.113 0.000 0.757 63 E CB 2.000 31.721 29.700 0.034 0.000 1.183 63 E HN 0.659 nan 8.360 nan 0.000 0.418 64 M N 3.010 122.622 119.600 0.020 0.000 2.311 64 M HA 0.244 4.723 4.480 -0.001 0.000 0.325 64 M C -0.651 175.609 176.300 -0.066 0.000 1.061 64 M CA -0.831 54.521 55.300 0.087 0.000 0.957 64 M CB 1.802 34.577 32.600 0.292 0.000 1.646 64 M HN 0.393 nan 8.290 nan 0.000 0.434 65 D N 4.944 125.316 120.400 -0.047 0.000 2.348 65 D HA 0.140 4.780 4.640 -0.001 0.000 0.253 65 D C -1.673 174.567 176.300 -0.100 0.000 1.161 65 D CA -1.472 52.454 54.000 -0.123 0.000 0.876 65 D CB 1.599 42.358 40.800 -0.070 0.000 1.160 65 D HN 0.307 nan 8.370 nan 0.000 0.459 66 P HA -0.206 nan 4.420 nan 0.000 0.212 66 P C 0.974 178.265 177.300 -0.015 0.000 1.178 66 P CA 1.418 64.457 63.100 -0.102 0.000 0.915 66 P CB 0.080 31.656 31.700 -0.207 0.000 0.788 67 A N 0.281 123.074 122.820 -0.047 0.000 1.873 67 A HA -0.099 4.221 4.320 -0.001 0.000 0.211 67 A C 1.359 178.937 177.584 -0.010 0.000 1.218 67 A CA 2.586 54.609 52.037 -0.022 0.000 0.659 67 A CB -2.134 16.845 19.000 -0.036 0.000 0.853 67 A HN 0.423 nan 8.150 nan 0.000 0.466 68 T N -1.525 113.017 114.554 -0.020 0.000 2.906 68 T HA 0.213 4.562 4.350 -0.001 0.000 0.320 68 T C 0.058 174.758 174.700 0.000 0.000 1.088 68 T CA 0.594 62.686 62.100 -0.014 0.000 1.120 68 T CB 0.631 69.485 68.868 -0.023 0.000 1.000 68 T HN 0.344 nan 8.240 nan 0.000 0.550 69 E N 0.736 120.937 120.200 0.002 0.000 2.368 69 E HA 0.188 4.538 4.350 -0.001 0.000 0.283 69 E C 0.286 176.915 176.600 0.048 0.000 1.476 69 E CA -0.264 56.148 56.400 0.019 0.000 1.786 69 E CB -0.111 29.590 29.700 0.002 0.000 1.518 69 E HN 0.548 nan 8.360 nan 0.000 0.456 70 R N 0.066 120.596 120.500 0.050 0.000 2.474 70 R HA 0.471 4.810 4.340 -0.001 0.000 0.295 70 R C -0.847 175.537 176.300 0.138 0.000 0.980 70 R CA -0.357 55.782 56.100 0.065 0.000 0.934 70 R CB 1.274 31.584 30.300 0.017 0.000 1.101 70 R HN 0.064 nan 8.270 nan 0.000 0.469 71 T N 1.964 116.650 114.554 0.219 0.000 2.824 71 T HA 0.339 4.688 4.350 -0.001 0.000 0.282 71 T C -1.005 173.860 174.700 0.275 0.000 0.993 71 T CA -0.479 61.781 62.100 0.267 0.000 0.967 71 T CB 1.675 70.753 68.868 0.348 0.000 0.960 71 T HN 0.472 nan 8.240 nan 0.000 0.441 72 S N 2.742 118.565 115.700 0.205 0.000 2.519 72 S HA 0.503 4.972 4.470 -0.001 0.000 0.309 72 S C -0.688 174.022 174.600 0.183 0.000 1.100 72 S CA -0.701 57.606 58.200 0.179 0.000 1.059 72 S CB 0.817 64.077 63.200 0.100 0.000 1.008 72 S HN 0.582 nan 8.310 nan 0.000 0.478 73 L N 5.823 127.170 121.223 0.206 0.000 2.261 73 L HA 0.463 4.803 4.340 -0.001 0.000 0.289 73 L C -0.743 176.248 176.870 0.202 0.000 1.059 73 L CA -0.407 54.533 54.840 0.167 0.000 0.816 73 L CB 0.190 42.314 42.059 0.109 0.000 1.191 73 L HN 0.577 nan 8.230 nan 0.000 0.431 74 L N 4.724 126.068 121.223 0.202 0.000 2.469 74 L HA 0.426 4.766 4.340 -0.001 0.000 0.253 74 L C -0.202 176.806 176.870 0.231 0.000 1.143 74 L CA -0.961 53.989 54.840 0.183 0.000 0.804 74 L CB 1.167 43.309 42.059 0.139 0.000 1.214 74 L HN 0.245 nan 8.230 nan 0.000 0.476 75 V N 0.543 120.536 119.914 0.133 0.000 2.347 75 V HA 0.273 4.393 4.120 -0.001 0.000 0.280 75 V C -2.041 174.071 176.094 0.030 0.000 1.021 75 V CA -1.522 60.811 62.300 0.055 0.000 0.847 75 V CB 0.767 32.602 31.823 0.020 0.000 0.990 75 V HN 0.619 nan 8.190 nan 0.000 0.444 76 P HA 0.382 nan 4.420 nan 0.000 0.267 76 P C 0.104 177.406 177.300 0.004 0.000 1.200 76 P CA 0.428 63.540 63.100 0.020 0.000 0.772 76 P CB 0.435 32.136 31.700 0.002 0.000 0.855 94 E N 0.325 120.543 120.200 0.031 0.000 2.409 94 E HA 0.224 4.573 4.350 -0.001 0.000 0.280 94 E C -1.369 175.322 176.600 0.152 0.000 1.079 94 E CA -0.531 55.918 56.400 0.082 0.000 0.840 94 E CB 2.501 32.245 29.700 0.074 0.000 1.309 94 E HN 0.040 nan 8.360 nan 0.000 0.447 95 E N 1.831 122.089 120.200 0.097 0.000 2.197 95 E HA 0.236 4.586 4.350 -0.001 0.000 0.281 95 E C -1.139 175.494 176.600 0.055 0.000 0.995 95 E CA -0.413 56.047 56.400 0.101 0.000 0.808 95 E CB 0.845 30.582 29.700 0.062 0.000 1.093 95 E HN 0.164 nan 8.360 nan 0.000 0.394 96 K N 2.087 122.527 120.400 0.066 0.000 2.397 96 K HA 0.404 4.723 4.320 -0.001 0.000 0.253 96 K C -0.783 175.752 176.600 -0.107 0.000 0.932 96 K CA -0.757 55.491 56.287 -0.066 0.000 0.795 96 K CB 2.176 34.659 32.500 -0.028 0.000 1.159 96 K HN 0.242 nan 8.250 nan 0.000 0.424 97 S N 1.664 117.186 115.700 -0.297 0.000 2.608 97 S HA 0.770 5.240 4.470 -0.001 0.000 0.291 97 S C -0.995 173.321 174.600 -0.475 0.000 1.146 97 S CA -0.510 57.568 58.200 -0.202 0.000 1.043 97 S CB 0.420 63.534 63.200 -0.143 0.000 1.037 97 S HN 0.405 nan 8.310 nan 0.000 0.520 98 F N 0.059 119.954 119.950 -0.093 0.000 2.645 98 F HA 0.450 4.977 4.527 -0.001 0.000 0.310 98 F C 0.088 175.646 175.800 -0.402 0.000 1.102 98 F CA -0.759 57.079 58.000 -0.271 0.000 0.952 98 F CB 2.136 40.972 39.000 -0.274 0.000 1.326 98 F HN 0.315 nan 8.300 nan 0.000 0.456 99 T N 1.712 116.017 114.554 -0.415 0.000 2.856 99 T HA 0.750 5.099 4.350 -0.001 0.000 0.283 99 T C -1.232 173.032 174.700 -0.727 0.000 1.008 99 T CA -0.547 61.322 62.100 -0.385 0.000 0.997 99 T CB 1.274 70.018 68.868 -0.207 0.000 0.992 99 T HN 0.257 nan 8.240 nan 0.000 0.454 100 F N 0.030 119.981 119.950 0.002 0.000 2.675 100 F HA 0.404 4.931 4.527 -0.001 0.000 0.324 100 F C 1.173 176.929 175.800 -0.074 0.000 1.106 100 F CA -1.251 56.725 58.000 -0.041 0.000 0.970 100 F CB 1.068 40.022 39.000 -0.076 0.000 1.385 100 F HN 0.431 nan 8.300 nan 0.000 0.489 101 D N 0.116 120.600 120.400 0.140 0.000 2.178 101 D HA -0.028 4.611 4.640 -0.001 0.000 0.202 101 D C 0.056 176.316 176.300 -0.068 0.000 0.974 101 D CA 1.514 55.526 54.000 0.019 0.000 0.841 101 D CB 0.275 41.082 40.800 0.011 0.000 0.953 101 D HN 0.284 nan 8.370 nan 0.000 0.478 102 K N -0.214 120.088 120.400 -0.163 0.000 2.502 102 K HA 0.398 4.718 4.320 -0.001 0.000 0.257 102 K C -1.193 175.177 176.600 -0.384 0.000 0.938 102 K CA -0.488 55.564 56.287 -0.391 0.000 0.819 102 K CB 2.730 34.721 32.500 -0.848 0.000 1.333 102 K HN -0.287 nan 8.250 nan 0.000 0.434 103 S N 2.116 117.661 115.700 -0.257 0.000 2.532 103 S HA 0.416 4.885 4.470 -0.001 0.000 0.318 103 S C -0.977 173.597 174.600 -0.043 0.000 1.083 103 S CA -0.628 57.520 58.200 -0.086 0.000 1.131 103 S CB -0.131 63.140 63.200 0.118 0.000 0.973 103 S HN 0.276 nan 8.310 nan 0.000 0.468 104 F N 3.186 123.181 119.950 0.076 0.000 2.421 104 F HA 0.241 4.768 4.527 -0.001 0.000 0.358 104 F C 0.344 176.195 175.800 0.084 0.000 1.115 104 F CA -1.168 56.873 58.000 0.069 0.000 1.160 104 F CB 0.531 39.518 39.000 -0.022 0.000 1.123 104 F HN 0.610 nan 8.300 nan 0.000 0.508 105 W N 5.040 126.384 121.300 0.075 0.000 2.360 105 W HA 0.272 4.931 4.660 -0.001 0.000 0.344 105 W C -0.618 175.730 176.519 -0.286 0.000 1.025 105 W CA -0.271 57.016 57.345 -0.096 0.000 1.480 105 W CB 1.161 30.473 29.460 -0.247 0.000 1.350 105 W HN 0.341 nan 8.180 nan 0.000 0.382 106 S N 3.300 118.651 115.700 -0.582 0.000 2.562 106 S HA -0.049 4.421 4.470 -0.001 0.000 0.246 106 S C 0.633 174.904 174.600 -0.547 0.000 1.056 106 S CA -0.214 57.538 58.200 -0.747 0.000 1.042 106 S CB -0.192 62.747 63.200 -0.434 0.000 0.822 106 S HN 0.650 nan 8.310 nan 0.000 0.465 107 H N 1.940 120.365 119.070 -1.076 0.000 2.486 107 H HA 0.319 4.875 4.556 -0.001 0.000 0.287 107 H C 0.596 175.625 175.328 -0.499 0.000 1.010 107 H CA 0.772 56.251 56.048 -0.949 0.000 1.324 107 H CB 0.358 29.187 29.762 -1.554 0.000 1.446 107 H HN 0.303 nan 8.280 nan 0.000 0.537 108 N N -0.340 118.154 118.700 -0.343 0.000 2.461 108 N HA 0.047 4.786 4.740 -0.001 0.000 0.284 108 N C -0.001 175.545 175.510 0.061 0.000 1.049 108 N CA 0.137 53.147 53.050 -0.067 0.000 0.889 108 N CB 1.680 40.227 38.487 0.100 0.000 1.365 108 N HN 0.122 nan 8.380 nan 0.000 0.499 109 T N 2.353 116.739 114.554 -0.280 0.000 2.624 109 T HA -0.262 4.087 4.350 -0.001 0.000 0.266 109 T C 1.234 175.744 174.700 -0.317 0.000 1.050 109 T CA 2.042 63.751 62.100 -0.653 0.000 1.163 109 T CB -0.160 68.445 68.868 -0.438 0.000 0.861 109 T HN 0.762 nan 8.240 nan 0.000 0.443 110 E N 0.693 120.833 120.200 -0.098 0.000 2.511 110 E HA 0.049 4.399 4.350 -0.001 0.000 0.196 110 E C -0.036 176.617 176.600 0.088 0.000 1.066 110 E CA -0.003 56.390 56.400 -0.012 0.000 0.871 110 E CB 0.013 29.714 29.700 0.002 0.000 0.863 110 E HN 0.353 nan 8.360 nan 0.000 0.520 111 D N 1.161 121.673 120.400 0.188 0.000 2.341 111 D HA 0.051 4.690 4.640 -0.001 0.000 0.245 111 D C 1.325 177.788 176.300 0.273 0.000 1.106 111 D CA 0.649 54.823 54.000 0.290 0.000 0.905 111 D CB 1.248 42.341 40.800 0.488 0.000 1.202 111 D HN 0.313 nan 8.370 nan 0.000 0.426 112 E N 1.515 121.879 120.200 0.273 0.000 2.150 112 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 112 E C 1.228 177.984 176.600 0.261 0.000 0.985 112 E CA 1.294 57.819 56.400 0.208 0.000 0.814 112 E CB -0.714 29.064 29.700 0.130 0.000 0.752 112 E HN 0.647 nan 8.360 nan 0.000 0.466 113 H N -2.345 116.800 119.070 0.124 0.000 2.503 113 H HA 0.265 4.821 4.556 -0.001 0.000 0.296 113 H C -0.330 175.178 175.328 0.301 0.000 1.097 113 H CA -1.055 55.070 56.048 0.128 0.000 1.055 113 H CB -1.743 28.035 29.762 0.028 0.000 1.580 113 H HN 0.384 nan 8.280 nan 0.000 0.546 114 Y N 2.282 122.629 120.300 0.079 0.000 2.597 114 Y HA 0.314 4.864 4.550 -0.001 0.000 0.336 114 Y C -0.223 175.724 175.900 0.077 0.000 1.216 114 Y CA -0.068 58.096 58.100 0.106 0.000 1.463 114 Y CB 0.622 39.121 38.460 0.064 0.000 1.303 114 Y HN 0.407 nan 8.280 nan 0.000 0.576 115 A N 5.843 128.271 122.820 -0.654 0.000 2.316 115 A HA 0.433 4.752 4.320 -0.001 0.000 0.324 115 A C 0.012 177.378 177.584 -0.362 0.000 1.375 115 A CA -0.256 51.640 52.037 -0.235 0.000 0.882 115 A CB -0.525 18.512 19.000 0.063 0.000 1.152 115 A HN 0.828 nan 8.150 nan 0.000 0.512 116 T N 0.453 115.024 114.554 0.028 0.000 2.813 116 T HA 0.141 4.491 4.350 -0.001 0.000 0.297 116 T C 1.091 175.794 174.700 0.004 0.000 1.036 116 T CA -0.385 61.800 62.100 0.143 0.000 1.044 116 T CB 0.546 69.540 68.868 0.211 0.000 0.993 116 T HN 0.602 nan 8.240 nan 0.000 0.535 117 Q N 0.554 120.357 119.800 0.005 0.000 2.077 117 Q HA -0.240 4.099 4.340 -0.001 0.000 0.206 117 Q C 2.269 178.235 176.000 -0.057 0.000 0.989 117 Q CA 2.418 58.168 55.803 -0.088 0.000 0.853 117 Q CB -0.460 28.198 28.738 -0.133 0.000 0.907 117 Q HN 1.016 nan 8.270 nan 0.000 0.418 118 E N 0.190 120.392 120.200 0.004 0.000 2.118 118 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 118 E C 1.961 178.610 176.600 0.081 0.000 0.992 118 E CA 1.278 57.702 56.400 0.040 0.000 0.804 118 E CB -0.290 29.439 29.700 0.050 0.000 0.741 118 E HN 0.489 nan 8.360 nan 0.000 0.458 119 H N -0.175 118.876 119.070 -0.032 0.000 2.470 119 H HA -0.019 4.537 4.556 -0.001 0.000 0.289 119 H C 1.828 177.064 175.328 -0.153 0.000 1.033 119 H CA 1.305 57.330 56.048 -0.038 0.000 1.331 119 H CB 0.443 30.196 29.762 -0.015 0.000 1.414 119 H HN 0.188 nan 8.280 nan 0.000 0.545 120 V N 0.738 120.379 119.914 -0.455 0.000 2.307 120 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 120 V C 2.296 178.166 176.094 -0.373 0.000 1.045 120 V CA 1.908 63.751 62.300 -0.762 0.000 1.024 120 V CB -1.059 30.333 31.823 -0.719 0.000 0.651 120 V HN 0.417 nan 8.190 nan 0.000 0.449 121 Y N 1.612 121.753 120.300 -0.266 0.000 2.097 121 Y HA -0.292 4.258 4.550 -0.001 0.000 0.282 121 Y C 2.379 178.209 175.900 -0.117 0.000 1.152 121 Y CA 2.224 60.230 58.100 -0.156 0.000 1.136 121 Y CB -0.387 38.012 38.460 -0.103 0.000 0.975 121 Y HN 0.293 nan 8.280 nan 0.000 0.498 122 D N -0.649 119.782 120.400 0.052 0.000 2.265 122 D HA -0.149 4.491 4.640 -0.001 0.000 0.208 122 D C 2.074 178.328 176.300 -0.077 0.000 0.977 122 D CA 1.410 55.433 54.000 0.040 0.000 0.871 122 D CB -0.085 40.777 40.800 0.104 0.000 0.925 122 D HN 0.360 nan 8.370 nan 0.000 0.485 123 S N -0.256 115.348 115.700 -0.160 0.000 2.288 123 S HA 0.074 4.544 4.470 -0.001 0.000 0.198 123 S C 1.956 176.497 174.600 -0.097 0.000 1.021 123 S CA -0.171 57.983 58.200 -0.077 0.000 0.973 123 S CB -0.446 62.774 63.200 0.034 0.000 0.946 123 S HN 0.144 nan 8.310 nan 0.000 0.470 124 L N 1.236 122.386 121.223 -0.123 0.000 1.961 124 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 124 L C 2.616 179.264 176.870 -0.369 0.000 1.072 124 L CA 1.752 56.447 54.840 -0.241 0.000 0.749 124 L CB -1.184 40.712 42.059 -0.271 0.000 0.889 124 L HN 0.545 nan 8.230 nan 0.000 0.432 125 G N -1.146 107.307 108.800 -0.578 0.000 2.440 125 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 125 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 125 G C 1.432 175.879 174.900 -0.756 0.000 1.154 125 G CA 0.946 45.556 45.100 -0.816 0.000 0.767 125 G HN 0.481 nan 8.290 nan 0.000 0.552 126 E N -0.002 119.670 120.200 -0.880 0.000 2.028 126 E HA -0.116 4.234 4.350 -0.001 0.000 0.190 126 E C 2.311 178.884 176.600 -0.045 0.000 0.984 126 E CA 0.845 57.034 56.400 -0.352 0.000 0.800 126 E CB -0.228 29.402 29.700 -0.117 0.000 0.758 126 E HN 0.548 nan 8.360 nan 0.000 0.448 127 E N -0.321 119.879 120.200 -0.001 0.000 2.086 127 E HA -0.241 4.109 4.350 -0.001 0.000 0.200 127 E C 1.925 178.717 176.600 0.321 0.000 1.012 127 E CA 1.452 57.933 56.400 0.135 0.000 0.812 127 E CB -0.174 29.635 29.700 0.183 0.000 0.743 127 E HN 0.211 nan 8.360 nan 0.000 0.453 128 F N 0.905 120.881 119.950 0.043 0.000 2.126 128 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 128 F C 2.391 178.260 175.800 0.116 0.000 1.096 128 F CA 0.920 58.965 58.000 0.076 0.000 1.255 128 F CB -0.619 38.358 39.000 -0.038 0.000 0.997 128 F HN 0.126 nan 8.300 nan 0.000 0.479 129 L N -0.133 121.240 121.223 0.250 0.000 2.042 129 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 129 L C 1.987 179.004 176.870 0.245 0.000 1.076 129 L CA 1.810 56.797 54.840 0.244 0.000 0.749 129 L CB -0.665 41.551 42.059 0.261 0.000 0.893 129 L HN 0.102 nan 8.230 nan 0.000 0.432 130 D N -0.787 119.691 120.400 0.130 0.000 2.106 130 D HA -0.251 4.388 4.640 -0.001 0.000 0.191 130 D C 1.919 178.220 176.300 0.001 0.000 0.997 130 D CA 1.648 55.662 54.000 0.024 0.000 0.834 130 D CB -0.472 40.255 40.800 -0.123 0.000 0.956 130 D HN 0.474 nan 8.370 nan 0.000 0.448 131 H N 0.293 119.323 119.070 -0.067 0.000 2.387 131 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 131 H C 1.887 177.227 175.328 0.021 0.000 1.099 131 H CA 1.575 57.517 56.048 -0.178 0.000 1.315 131 H CB -0.244 29.218 29.762 -0.501 0.000 1.380 131 H HN 0.217 nan 8.280 nan 0.000 0.513 132 N N -0.381 118.424 118.700 0.174 0.000 2.069 132 N HA -0.157 4.583 4.740 -0.001 0.000 0.191 132 N C 1.164 176.713 175.510 0.065 0.000 1.031 132 N CA 1.153 54.268 53.050 0.107 0.000 0.852 132 N CB -0.204 38.318 38.487 0.058 0.000 1.018 132 N HN 0.168 nan 8.380 nan 0.000 0.423 133 F N 0.851 120.820 119.950 0.032 0.000 2.293 133 F HA -0.032 4.494 4.527 -0.001 0.000 0.300 133 F C 2.045 177.885 175.800 0.067 0.000 1.086 133 F CA 0.771 58.789 58.000 0.031 0.000 1.375 133 F CB 0.103 39.085 39.000 -0.030 0.000 1.045 133 F HN -0.027 nan 8.300 nan 0.000 0.516 134 E N -0.130 120.209 120.200 0.233 0.000 2.512 134 E HA 0.131 4.481 4.350 -0.001 0.000 0.195 134 E C 1.472 178.171 176.600 0.165 0.000 1.083 134 E CA 0.607 57.114 56.400 0.177 0.000 0.873 134 E CB -0.474 29.308 29.700 0.136 0.000 0.897 134 E HN 0.302 nan 8.360 nan 0.000 0.514 135 G N -0.384 108.487 108.800 0.119 0.000 2.132 135 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.228 135 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.228 135 G C -0.326 174.524 174.900 -0.082 0.000 1.000 135 G CA 0.062 45.157 45.100 -0.009 0.000 0.693 135 G HN 0.230 nan 8.290 nan 0.000 0.515 136 Y N 0.766 120.997 120.300 -0.114 0.000 2.335 136 Y HA 0.574 5.123 4.550 -0.001 0.000 0.323 136 Y C 1.147 176.944 175.900 -0.171 0.000 1.224 136 Y CA -0.677 57.335 58.100 -0.147 0.000 1.241 136 Y CB 0.815 39.247 38.460 -0.047 0.000 1.235 136 Y HN 0.222 nan 8.280 nan 0.000 0.492 137 H N 1.325 120.468 119.070 0.122 0.000 2.690 137 H HA 0.209 4.764 4.556 -0.001 0.000 0.314 137 H C -0.159 175.216 175.328 0.078 0.000 1.069 137 H CA -0.015 56.074 56.048 0.068 0.000 1.436 137 H CB 1.210 30.985 29.762 0.022 0.000 1.462 137 H HN 0.529 nan 8.280 nan 0.000 0.511 138 T N 2.053 116.731 114.554 0.208 0.000 2.940 138 T HA 0.433 4.783 4.350 -0.001 0.000 0.288 138 T C -0.752 174.074 174.700 0.209 0.000 1.033 138 T CA -0.435 61.760 62.100 0.159 0.000 1.033 138 T CB 0.906 69.874 68.868 0.166 0.000 1.079 138 T HN 0.757 nan 8.240 nan 0.000 0.496 139 C N 4.675 124.143 119.300 0.281 0.000 2.928 139 C HA 0.594 5.053 4.460 -0.001 0.000 0.396 139 C C -1.551 173.599 174.990 0.266 0.000 1.052 139 C CA -0.784 58.389 59.018 0.258 0.000 1.251 139 C CB -1.037 26.837 27.740 0.223 0.000 1.684 139 C HN 0.842 nan 8.230 nan 0.000 0.501 140 I N 6.926 127.601 120.570 0.175 0.000 2.355 140 I HA 0.538 4.707 4.170 -0.001 0.000 0.288 140 I C -0.244 175.928 176.117 0.092 0.000 0.999 140 I CA -0.343 60.964 61.300 0.012 0.000 1.163 140 I CB 0.970 38.899 38.000 -0.118 0.000 1.316 140 I HN 0.648 nan 8.210 nan 0.000 0.454 141 F N 4.688 124.650 119.950 0.020 0.000 2.495 141 F HA 0.918 5.445 4.527 -0.001 0.000 0.327 141 F C -0.218 175.610 175.800 0.048 0.000 1.103 141 F CA -1.113 56.912 58.000 0.043 0.000 0.949 141 F CB 1.139 40.175 39.000 0.061 0.000 1.142 141 F HN 0.389 nan 8.300 nan 0.000 0.457 142 A N 3.655 126.612 122.820 0.228 0.000 2.290 142 A HA 0.629 4.948 4.320 -0.001 0.000 0.310 142 A C -1.875 175.892 177.584 0.305 0.000 1.202 142 A CA -0.526 51.602 52.037 0.152 0.000 0.837 142 A CB 0.300 19.355 19.000 0.092 0.000 1.139 142 A HN 0.925 nan 8.150 nan 0.000 0.509 143 Y N 1.219 121.600 120.300 0.134 0.000 2.512 143 Y HA 0.647 5.196 4.550 -0.001 0.000 0.348 143 Y C 0.152 176.098 175.900 0.077 0.000 0.990 143 Y CA 0.242 58.438 58.100 0.159 0.000 1.033 143 Y CB 2.051 40.655 38.460 0.240 0.000 1.259 143 Y HN 1.499 nan 8.280 nan 0.000 0.461 144 G N 3.738 112.334 108.800 -0.340 0.000 2.361 144 G HA2 0.189 4.148 3.960 -0.001 0.000 0.305 144 G HA3 0.189 4.148 3.960 -0.001 0.000 0.305 144 G C -1.849 172.943 174.900 -0.181 0.000 1.367 144 G CA -0.722 44.304 45.100 -0.123 0.000 0.951 144 G HN 0.897 nan 8.290 nan 0.000 0.615 145 Q N -0.348 119.406 119.800 -0.077 0.000 2.474 145 Q HA 0.457 4.796 4.340 -0.001 0.000 0.256 145 Q C 0.089 176.059 176.000 -0.050 0.000 1.048 145 Q CA 0.270 56.037 55.803 -0.061 0.000 0.922 145 Q CB 0.205 28.933 28.738 -0.018 0.000 1.288 145 Q HN 0.405 nan 8.270 nan 0.000 0.484 146 T N 1.240 115.769 114.554 -0.040 0.000 2.905 146 T HA 0.257 4.607 4.350 -0.001 0.000 0.299 146 T C 1.093 175.786 174.700 -0.011 0.000 1.024 146 T CA 1.222 63.307 62.100 -0.024 0.000 1.151 146 T CB -0.058 68.800 68.868 -0.017 0.000 0.987 146 T HN 0.948 nan 8.240 nan 0.000 0.535 147 G N 2.341 111.137 108.800 -0.007 0.000 2.179 147 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.260 147 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.260 147 G C 1.149 176.043 174.900 -0.009 0.000 0.977 147 G CA 0.733 45.831 45.100 -0.004 0.000 0.641 147 G HN 0.980 nan 8.290 nan 0.000 0.533 148 S N -0.666 115.027 115.700 -0.011 0.000 2.489 148 S HA 0.419 4.889 4.470 -0.001 0.000 0.228 148 S C 1.997 176.588 174.600 -0.015 0.000 0.995 148 S CA 1.380 59.570 58.200 -0.016 0.000 0.934 148 S CB 0.333 63.524 63.200 -0.014 0.000 0.771 148 S HN 2.343 nan 8.310 nan 0.000 0.522 149 G N 1.073 109.876 108.800 0.005 0.000 2.147 149 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.128 149 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.128 149 G C 0.554 175.501 174.900 0.079 0.000 1.026 149 G CA 0.087 45.213 45.100 0.043 0.000 0.693 149 G HN 0.441 nan 8.290 nan 0.000 0.499 150 K N 0.695 121.125 120.400 0.050 0.000 1.991 150 K HA -0.053 4.266 4.320 -0.001 0.000 0.212 150 K C 2.642 179.276 176.600 0.058 0.000 1.049 150 K CA 1.860 58.178 56.287 0.051 0.000 0.932 150 K CB -0.315 32.210 32.500 0.043 0.000 0.717 150 K HN 0.288 nan 8.250 nan 0.000 0.441 151 S N 0.615 116.352 115.700 0.061 0.000 2.370 151 S HA -0.206 4.263 4.470 -0.001 0.000 0.226 151 S C 1.849 176.487 174.600 0.064 0.000 1.033 151 S CA 1.339 59.573 58.200 0.056 0.000 1.011 151 S CB -0.493 62.739 63.200 0.054 0.000 0.852 151 S HN 0.311 nan 8.310 nan 0.000 0.457 152 Y N 2.531 122.817 120.300 -0.024 0.000 2.128 152 Y HA -0.214 4.335 4.550 -0.001 0.000 0.284 152 Y C 2.678 178.551 175.900 -0.044 0.000 1.154 152 Y CA 1.822 59.903 58.100 -0.033 0.000 1.149 152 Y CB -0.962 37.477 38.460 -0.034 0.000 0.976 152 Y HN 0.158 nan 8.280 nan 0.000 0.505 153 T N 0.610 115.195 114.554 0.051 0.000 2.674 153 T HA -0.187 4.163 4.350 -0.001 0.000 0.265 153 T C 1.885 176.516 174.700 -0.116 0.000 1.039 153 T CA 1.878 63.940 62.100 -0.063 0.000 1.150 153 T CB -0.221 68.643 68.868 -0.007 0.000 0.864 153 T HN 0.234 nan 8.240 nan 0.000 0.427 154 M N -0.350 119.212 119.600 -0.065 0.000 2.132 154 M HA 0.146 4.625 4.480 -0.001 0.000 0.263 154 M C 2.144 178.378 176.300 -0.110 0.000 1.065 154 M CA 1.506 56.767 55.300 -0.064 0.000 1.122 154 M CB -0.744 31.844 32.600 -0.020 0.000 1.365 154 M HN 0.301 nan 8.290 nan 0.000 0.411 155 M N -1.404 118.124 119.600 -0.121 0.000 2.777 155 M HA 0.380 4.860 4.480 -0.001 0.000 0.244 155 M C 0.954 177.148 176.300 -0.177 0.000 1.457 155 M CA 1.323 56.539 55.300 -0.140 0.000 1.174 155 M CB 0.319 32.865 32.600 -0.090 0.000 1.321 155 M HN 0.359 nan 8.290 nan 0.000 0.546 156 G N 0.065 108.729 108.800 -0.227 0.000 2.525 156 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.248 156 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.248 156 G C -0.213 174.572 174.900 -0.191 0.000 1.238 156 G CA -0.124 44.735 45.100 -0.402 0.000 0.926 156 G HN 0.612 nan 8.290 nan 0.000 0.574 157 T N 2.056 116.516 114.554 -0.157 0.000 2.865 157 T HA 0.710 5.059 4.350 -0.001 0.000 0.294 157 T C -1.404 173.261 174.700 -0.058 0.000 1.119 157 T CA -0.125 61.943 62.100 -0.053 0.000 1.007 157 T CB 2.487 71.360 68.868 0.009 0.000 1.225 157 T HN 0.448 nan 8.240 nan 0.000 0.515 158 P HA -0.078 nan 4.420 nan 0.000 0.215 158 P C 0.478 177.755 177.300 -0.038 0.000 1.153 158 P CA 1.459 64.537 63.100 -0.038 0.000 0.853 158 P CB 0.075 31.759 31.700 -0.026 0.000 0.788 159 D N -1.752 118.633 120.400 -0.024 0.000 2.643 159 D HA 0.075 4.714 4.640 -0.001 0.000 0.244 159 D C 0.511 176.799 176.300 -0.021 0.000 1.257 159 D CA -0.133 53.853 54.000 -0.023 0.000 0.831 159 D CB -0.178 40.614 40.800 -0.013 0.000 1.043 159 D HN -0.037 nan 8.370 nan 0.000 0.488 160 Q N 1.138 120.912 119.800 -0.044 0.000 2.248 160 Q HA 0.239 4.579 4.340 -0.001 0.000 0.324 160 Q C -2.739 173.148 176.000 -0.189 0.000 0.867 160 Q CA -1.479 54.281 55.803 -0.071 0.000 1.101 160 Q CB 1.593 30.339 28.738 0.013 0.000 1.328 160 Q HN 0.262 nan 8.270 nan 0.000 0.408 161 P HA 0.093 nan 4.420 nan 0.000 0.267 161 P C 0.349 177.520 177.300 -0.216 0.000 1.205 161 P CA 0.492 63.488 63.100 -0.172 0.000 0.765 161 P CB 1.204 32.825 31.700 -0.131 0.000 0.828 162 G N 2.058 110.718 108.800 -0.234 0.000 2.557 162 G HA2 0.255 4.215 3.960 -0.001 0.000 0.302 162 G HA3 0.255 4.215 3.960 -0.001 0.000 0.302 162 G C 0.845 175.668 174.900 -0.128 0.000 1.311 162 G CA -0.723 44.241 45.100 -0.227 0.000 1.030 162 G HN 0.339 nan 8.290 nan 0.000 0.509 163 L N -0.387 120.793 121.223 -0.072 0.000 2.119 163 L HA -0.253 4.086 4.340 -0.001 0.000 0.226 163 L C 2.786 179.683 176.870 0.045 0.000 1.093 163 L CA 1.684 56.548 54.840 0.041 0.000 0.806 163 L CB -0.776 41.280 42.059 -0.006 0.000 0.902 163 L HN 0.595 nan 8.230 nan 0.000 0.444 164 I N -0.629 119.906 120.570 -0.058 0.000 2.094 164 I HA -0.203 3.966 4.170 -0.001 0.000 0.234 164 I C -0.404 175.662 176.117 -0.086 0.000 1.063 164 I CA 1.543 62.782 61.300 -0.103 0.000 1.328 164 I CB -1.563 36.238 38.000 -0.332 0.000 1.058 164 I HN 0.214 nan 8.210 nan 0.000 0.400 165 P HA -0.201 nan 4.420 nan 0.000 0.216 165 P C 1.373 178.618 177.300 -0.092 0.000 1.153 165 P CA 1.605 64.648 63.100 -0.095 0.000 0.858 165 P CB -0.292 31.340 31.700 -0.113 0.000 0.789 166 R N -0.473 119.930 120.500 -0.161 0.000 2.136 166 R HA -0.132 4.207 4.340 -0.001 0.000 0.242 166 R C 2.382 178.458 176.300 -0.373 0.000 1.131 166 R CA 2.036 57.915 56.100 -0.368 0.000 0.937 166 R CB -2.051 27.957 30.300 -0.487 0.000 0.863 166 R HN 0.245 nan 8.270 nan 0.000 0.435 167 T N 1.082 115.626 114.554 -0.018 0.000 2.652 167 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 167 T C 2.168 176.957 174.700 0.147 0.000 1.039 167 T CA 1.698 63.938 62.100 0.233 0.000 1.153 167 T CB -0.430 68.622 68.868 0.306 0.000 0.863 167 T HN 0.347 nan 8.240 nan 0.000 0.428 168 C N 1.178 120.565 119.300 0.146 0.000 2.367 168 C HA -0.129 4.331 4.460 -0.001 0.000 0.276 168 C C 2.745 177.878 174.990 0.239 0.000 1.195 168 C CA 1.074 60.230 59.018 0.230 0.000 1.756 168 C CB -1.129 26.749 27.740 0.230 0.000 2.046 168 C HN 0.682 nan 8.230 nan 0.000 0.453 169 E N 0.608 120.870 120.200 0.103 0.000 2.070 169 E HA -0.308 4.041 4.350 -0.001 0.000 0.197 169 E C 1.753 178.398 176.600 0.075 0.000 1.004 169 E CA 2.012 58.456 56.400 0.074 0.000 0.805 169 E CB -0.360 29.316 29.700 -0.039 0.000 0.744 169 E HN 0.568 nan 8.360 nan 0.000 0.451 170 D N 0.266 120.667 120.400 0.002 0.000 2.106 170 D HA -0.207 4.433 4.640 -0.001 0.000 0.191 170 D C 2.140 178.485 176.300 0.074 0.000 0.997 170 D CA 1.278 55.293 54.000 0.025 0.000 0.834 170 D CB -0.447 40.405 40.800 0.086 0.000 0.956 170 D HN 0.245 nan 8.370 nan 0.000 0.448 171 L N 0.069 121.363 121.223 0.119 0.000 1.963 171 L HA -0.186 4.153 4.340 -0.001 0.000 0.220 171 L C 2.351 179.220 176.870 -0.001 0.000 1.076 171 L CA 1.928 56.826 54.840 0.096 0.000 0.772 171 L CB -1.647 40.408 42.059 -0.007 0.000 0.892 171 L HN 0.093 nan 8.230 nan 0.000 0.435 172 F N -0.126 119.873 119.950 0.081 0.000 2.161 172 F HA -0.239 4.287 4.527 -0.001 0.000 0.300 172 F C 2.688 178.505 175.800 0.028 0.000 1.089 172 F CA 1.767 59.803 58.000 0.059 0.000 1.282 172 F CB -0.405 38.626 39.000 0.052 0.000 1.010 172 F HN 0.275 nan 8.300 nan 0.000 0.485 173 Q N -0.175 119.721 119.800 0.160 0.000 2.096 173 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 173 Q C 2.324 178.326 176.000 0.003 0.000 0.982 173 Q CA 1.631 57.475 55.803 0.069 0.000 0.850 173 Q CB -0.183 28.572 28.738 0.029 0.000 0.901 173 Q HN 0.377 nan 8.270 nan 0.000 0.422 174 R N 0.184 120.640 120.500 -0.073 0.000 2.080 174 R HA -0.145 4.194 4.340 -0.001 0.000 0.236 174 R C 2.326 178.527 176.300 -0.164 0.000 1.137 174 R CA 1.490 57.452 56.100 -0.231 0.000 0.943 174 R CB -0.533 29.420 30.300 -0.578 0.000 0.846 174 R HN 0.318 nan 8.270 nan 0.000 0.431 175 I N 0.806 121.325 120.570 -0.086 0.000 2.208 175 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 175 I C 2.703 178.876 176.117 0.094 0.000 1.097 175 I CA 1.412 62.707 61.300 -0.008 0.000 1.363 175 I CB -0.601 37.409 38.000 0.017 0.000 1.051 175 I HN 0.225 nan 8.210 nan 0.000 0.413 176 A N -0.172 122.708 122.820 0.101 0.000 1.877 176 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 176 A C 2.519 180.141 177.584 0.063 0.000 1.186 176 A CA 2.246 54.344 52.037 0.102 0.000 0.620 176 A CB -0.862 18.201 19.000 0.103 0.000 0.822 176 A HN 0.368 nan 8.150 nan 0.000 0.443 177 S N -0.525 115.193 115.700 0.030 0.000 2.399 177 S HA 0.016 4.485 4.470 -0.001 0.000 0.231 177 S C 1.785 176.396 174.600 0.018 0.000 1.022 177 S CA 1.123 59.330 58.200 0.010 0.000 0.983 177 S CB -0.388 62.799 63.200 -0.022 0.000 0.803 177 S HN 0.795 nan 8.310 nan 0.000 0.480 178 A N 0.214 123.051 122.820 0.029 0.000 2.261 178 A HA 0.199 4.518 4.320 -0.001 0.000 0.208 178 A C 1.634 179.288 177.584 0.116 0.000 1.223 178 A CA 0.299 52.384 52.037 0.080 0.000 0.833 178 A CB -0.310 18.772 19.000 0.137 0.000 0.830 178 A HN 0.501 nan 8.150 nan 0.000 0.483 179 Q N 1.192 121.045 119.800 0.088 0.000 1.742 179 Q HA -0.115 4.224 4.340 -0.001 0.000 0.336 179 Q C 1.103 177.134 176.000 0.051 0.000 0.966 179 Q CA 2.086 57.935 55.803 0.076 0.000 0.893 179 Q CB -0.183 28.594 28.738 0.065 0.000 0.927 179 Q HN 0.659 nan 8.270 nan 0.000 0.417 180 D N -0.193 120.229 120.400 0.037 0.000 2.378 180 D HA -0.107 4.532 4.640 -0.001 0.000 0.227 180 D C 1.033 177.346 176.300 0.021 0.000 1.012 180 D CA 0.435 54.449 54.000 0.024 0.000 0.905 180 D CB -0.181 40.631 40.800 0.019 0.000 0.895 180 D HN 0.405 nan 8.370 nan 0.000 0.532 181 E N 0.010 120.226 120.200 0.026 0.000 2.112 181 E HA -0.062 4.288 4.350 -0.001 0.000 0.190 181 E C 0.249 176.866 176.600 0.028 0.000 0.979 181 E CA 1.163 57.577 56.400 0.023 0.000 0.814 181 E CB 0.327 30.040 29.700 0.021 0.000 0.762 181 E HN 0.321 nan 8.360 nan 0.000 0.460 182 T N -2.226 112.352 114.554 0.039 0.000 3.542 182 T HA 0.313 4.663 4.350 -0.001 0.000 0.276 182 T C -2.595 172.110 174.700 0.008 0.000 1.412 182 T CA -1.533 60.587 62.100 0.033 0.000 1.664 182 T CB 1.097 70.005 68.868 0.067 0.000 0.863 182 T HN -0.144 nan 8.240 nan 0.000 0.661 183 P HA 0.067 nan 4.420 nan 0.000 0.223 183 P C 1.665 178.926 177.300 -0.065 0.000 1.151 183 P CA 1.142 64.230 63.100 -0.019 0.000 0.787 183 P CB -0.158 31.535 31.700 -0.013 0.000 0.788 184 N N -0.603 118.029 118.700 -0.114 0.000 2.515 184 N HA 0.038 4.778 4.740 -0.001 0.000 0.185 184 N C 0.679 176.003 175.510 -0.311 0.000 1.109 184 N CA 0.392 53.315 53.050 -0.213 0.000 0.903 184 N CB -0.619 37.710 38.487 -0.262 0.000 0.969 184 N HN 0.127 nan 8.380 nan 0.000 0.450 185 I N 0.381 120.822 120.570 -0.216 0.000 2.607 185 I HA 0.514 4.683 4.170 -0.001 0.000 0.305 185 I C -0.020 175.993 176.117 -0.173 0.000 0.995 185 I CA -0.633 60.541 61.300 -0.210 0.000 1.148 185 I CB 2.236 40.176 38.000 -0.099 0.000 1.323 185 I HN 0.327 nan 8.210 nan 0.000 0.461 186 S N 3.348 118.852 115.700 -0.327 0.000 2.587 186 S HA 0.649 5.119 4.470 -0.001 0.000 0.269 186 S C -1.490 172.851 174.600 -0.433 0.000 1.154 186 S CA -0.854 57.224 58.200 -0.203 0.000 0.824 186 S CB 1.346 64.504 63.200 -0.069 0.000 1.118 186 S HN 0.406 nan 8.310 nan 0.000 0.462 187 Y N 0.487 120.808 120.300 0.035 0.000 2.659 187 Y HA 0.747 5.296 4.550 -0.001 0.000 0.333 187 Y C 0.260 176.161 175.900 0.002 0.000 1.064 187 Y CA -0.898 57.206 58.100 0.007 0.000 1.141 187 Y CB 1.705 40.165 38.460 0.001 0.000 1.316 187 Y HN 0.826 nan 8.280 nan 0.000 0.509 188 N N 0.624 119.417 118.700 0.156 0.000 2.699 188 N HA 0.306 5.046 4.740 -0.001 0.000 0.271 188 N C -2.378 173.155 175.510 0.038 0.000 1.216 188 N CA -0.049 53.047 53.050 0.076 0.000 0.844 188 N CB 1.504 40.008 38.487 0.028 0.000 1.462 188 N HN 0.397 nan 8.380 nan 0.000 0.555 189 V N 3.722 123.667 119.914 0.050 0.000 2.398 189 V HA 0.519 4.639 4.120 -0.001 0.000 0.286 189 V C 0.035 176.150 176.094 0.036 0.000 1.026 189 V CA -0.569 61.741 62.300 0.017 0.000 0.868 189 V CB 1.476 33.298 31.823 -0.002 0.000 0.982 189 V HN 0.361 nan 8.190 nan 0.000 0.443 190 K N 3.603 123.994 120.400 -0.015 0.000 2.316 190 K HA 0.796 5.115 4.320 -0.001 0.000 0.251 190 K C -1.261 175.295 176.600 -0.075 0.000 0.934 190 K CA -0.818 55.444 56.287 -0.043 0.000 0.802 190 K CB 3.004 35.469 32.500 -0.058 0.000 1.171 190 K HN 0.426 nan 8.250 nan 0.000 0.426 191 V N 1.229 121.084 119.914 -0.098 0.000 2.628 191 V HA 0.618 4.738 4.120 -0.001 0.000 0.306 191 V C -0.846 175.165 176.094 -0.140 0.000 1.045 191 V CA -0.190 62.007 62.300 -0.173 0.000 0.905 191 V CB 1.780 33.528 31.823 -0.125 0.000 0.997 191 V HN 1.007 nan 8.190 nan 0.000 0.436 192 S N 5.834 121.443 115.700 -0.152 0.000 2.627 192 S HA 0.822 5.292 4.470 -0.001 0.000 0.283 192 S C -1.598 173.082 174.600 0.134 0.000 1.127 192 S CA -0.558 57.660 58.200 0.029 0.000 0.863 192 S CB 2.230 65.471 63.200 0.069 0.000 1.121 192 S HN 1.158 nan 8.310 nan 0.000 0.479 193 Y N 1.692 122.093 120.300 0.168 0.000 2.376 193 Y HA 0.574 5.124 4.550 -0.001 0.000 0.321 193 Y C -1.904 174.184 175.900 0.314 0.000 1.189 193 Y CA -2.092 56.137 58.100 0.215 0.000 1.069 193 Y CB 1.266 39.900 38.460 0.290 0.000 1.292 193 Y HN 0.980 nan 8.280 nan 0.000 0.430 194 F N 2.794 122.941 119.950 0.329 0.000 2.668 194 F HA 0.792 5.319 4.527 -0.001 0.000 0.309 194 F C -1.424 174.460 175.800 0.139 0.000 1.117 194 F CA -1.105 56.985 58.000 0.151 0.000 0.951 194 F CB 1.763 40.859 39.000 0.159 0.000 1.323 194 F HN 0.391 nan 8.300 nan 0.000 0.451 195 E N 1.741 122.066 120.200 0.209 0.000 2.227 195 E HA 0.646 4.996 4.350 -0.001 0.000 0.268 195 E C -1.858 174.958 176.600 0.360 0.000 0.907 195 E CA -1.276 55.216 56.400 0.153 0.000 0.786 195 E CB 2.627 32.375 29.700 0.080 0.000 1.191 195 E HN 0.892 nan 8.360 nan 0.000 0.411 196 V N 3.339 123.461 119.914 0.346 0.000 2.547 196 V HA 0.649 4.768 4.120 -0.001 0.000 0.299 196 V C -1.769 174.528 176.094 0.340 0.000 1.040 196 V CA -0.408 62.106 62.300 0.357 0.000 0.913 196 V CB 1.062 33.092 31.823 0.345 0.000 0.992 196 V HN 0.801 nan 8.190 nan 0.000 0.449 197 Y N 4.942 125.311 120.300 0.116 0.000 2.348 197 Y HA 0.376 4.925 4.550 -0.001 0.000 0.321 197 Y C 0.111 176.024 175.900 0.021 0.000 1.163 197 Y CA -0.503 57.627 58.100 0.052 0.000 1.070 197 Y CB 1.087 39.585 38.460 0.064 0.000 1.250 197 Y HN 0.949 nan 8.280 nan 0.000 0.425 198 N N 3.917 122.315 118.700 -0.505 0.000 2.735 198 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 198 N C -0.660 174.616 175.510 -0.390 0.000 1.083 198 N CA 1.402 54.218 53.050 -0.389 0.000 0.703 198 N CB -0.455 37.885 38.487 -0.245 0.000 1.005 198 N HN 0.699 nan 8.380 nan 0.000 0.550 199 E N -2.372 117.664 120.200 -0.274 0.000 2.403 199 E HA -0.280 4.069 4.350 -0.001 0.000 0.241 199 E C -0.669 175.644 176.600 -0.479 0.000 1.201 199 E CA 1.250 57.476 56.400 -0.291 0.000 0.721 199 E CB -2.131 27.393 29.700 -0.293 0.000 1.245 199 E HN 0.756 nan 8.360 nan 0.000 0.392 200 H N -1.842 117.132 119.070 -0.161 0.000 2.495 200 H HA 0.549 5.104 4.556 -0.001 0.000 0.348 200 H C -0.179 175.107 175.328 -0.070 0.000 1.113 200 H CA -0.934 54.920 56.048 -0.322 0.000 1.195 200 H CB 1.697 30.923 29.762 -0.893 0.000 1.521 200 H HN -0.113 nan 8.280 nan 0.000 0.509 201 V N 4.543 124.541 119.914 0.140 0.000 2.407 201 V HA 0.392 4.512 4.120 -0.001 0.000 0.278 201 V C -0.125 176.166 176.094 0.329 0.000 1.037 201 V CA -0.550 61.889 62.300 0.233 0.000 0.900 201 V CB 0.903 32.789 31.823 0.105 0.000 0.983 201 V HN 0.771 nan 8.190 nan 0.000 0.459 202 R N 2.241 122.957 120.500 0.360 0.000 2.686 202 R HA 0.578 4.917 4.340 -0.001 0.000 0.286 202 R C -1.292 175.178 176.300 0.283 0.000 0.969 202 R CA -0.930 55.369 56.100 0.332 0.000 0.898 202 R CB 1.879 32.380 30.300 0.334 0.000 1.183 202 R HN 0.480 nan 8.270 nan 0.000 0.456 203 D N 2.990 123.533 120.400 0.238 0.000 2.402 203 D HA 0.100 4.740 4.640 -0.001 0.000 0.235 203 D C 0.915 177.322 176.300 0.178 0.000 1.226 203 D CA -0.285 53.848 54.000 0.221 0.000 0.918 203 D CB 0.725 41.633 40.800 0.180 0.000 1.043 203 D HN 0.606 nan 8.370 nan 0.000 0.506 204 L N 3.044 124.359 121.223 0.153 0.000 2.349 204 L HA -0.141 4.199 4.340 -0.001 0.000 0.220 204 L C 1.891 178.846 176.870 0.140 0.000 1.130 204 L CA 0.732 55.602 54.840 0.050 0.000 0.791 204 L CB -0.091 41.841 42.059 -0.211 0.000 0.918 204 L HN 0.497 nan 8.230 nan 0.000 0.444 205 L N -0.950 120.411 121.223 0.230 0.000 2.554 205 L HA 0.233 4.573 4.340 -0.001 0.000 0.225 205 L C 1.356 178.390 176.870 0.273 0.000 1.104 205 L CA -0.487 54.554 54.840 0.334 0.000 0.866 205 L CB -0.265 41.995 42.059 0.335 0.000 1.047 205 L HN 0.088 nan 8.230 nan 0.000 0.468 206 A N 1.868 124.792 122.820 0.173 0.000 2.483 206 A HA 0.300 4.619 4.320 -0.001 0.000 0.238 206 A C -1.949 175.706 177.584 0.118 0.000 1.070 206 A CA -0.847 51.261 52.037 0.119 0.000 0.770 206 A CB -0.620 18.428 19.000 0.080 0.000 1.008 206 A HN -0.002 nan 8.150 nan 0.000 0.497 207 P HA 0.201 nan 4.420 nan 0.000 0.266 207 P C -0.408 176.910 177.300 0.030 0.000 1.195 207 P CA 0.121 63.261 63.100 0.068 0.000 0.768 207 P CB 0.845 32.574 31.700 0.048 0.000 0.838 208 V N 3.490 123.418 119.914 0.022 0.000 2.628 208 V HA 0.515 4.634 4.120 -0.001 0.000 0.306 208 V C -0.931 175.160 176.094 -0.005 0.000 1.045 208 V CA -0.756 61.547 62.300 0.005 0.000 0.905 208 V CB 2.208 34.036 31.823 0.008 0.000 0.997 208 V HN 0.269 nan 8.190 nan 0.000 0.436 209 V N 8.142 128.048 119.914 -0.013 0.000 2.531 209 V HA 0.519 4.638 4.120 -0.001 0.000 0.301 209 V C -1.966 174.119 176.094 -0.015 0.000 1.034 209 V CA -1.402 60.888 62.300 -0.015 0.000 0.865 209 V CB 1.893 33.702 31.823 -0.023 0.000 0.995 209 V HN 0.995 nan 8.190 nan 0.000 0.424 210 P HA -0.009 nan 4.420 nan 0.000 0.273 210 P C 0.545 177.837 177.300 -0.012 0.000 1.237 210 P CA 1.200 64.293 63.100 -0.012 0.000 0.813 210 P CB 0.120 31.814 31.700 -0.010 0.000 0.930 211 N N -2.782 115.912 118.700 -0.010 0.000 2.708 211 N HA -0.230 4.510 4.740 -0.001 0.000 0.251 211 N C 0.502 176.005 175.510 -0.012 0.000 1.017 211 N CA 1.637 54.681 53.050 -0.009 0.000 0.742 211 N CB -2.483 35.999 38.487 -0.008 0.000 0.943 211 N HN 0.964 nan 8.380 nan 0.000 0.539 212 K N 0.471 120.862 120.400 -0.014 0.000 2.367 212 K HA 0.394 4.714 4.320 -0.001 0.000 0.275 212 K C -1.589 174.996 176.600 -0.025 0.000 1.125 212 K CA 0.154 56.429 56.287 -0.020 0.000 1.133 212 K CB -0.517 31.970 32.500 -0.021 0.000 0.875 212 K HN 0.724 nan 8.250 nan 0.000 0.467 213 P HA 0.267 nan 4.420 nan 0.000 0.274 213 P C -2.528 174.726 177.300 -0.076 0.000 1.504 213 P CA -1.604 61.473 63.100 -0.039 0.000 1.011 213 P CB 0.444 32.136 31.700 -0.014 0.000 1.366 214 P HA -0.018 nan 4.420 nan 0.000 0.264 214 P C -1.128 175.882 177.300 -0.483 0.000 1.183 214 P CA 0.214 63.174 63.100 -0.234 0.000 0.763 214 P CB 0.454 32.022 31.700 -0.220 0.000 0.807 215 Y N 3.090 123.087 120.300 -0.505 0.000 2.328 215 Y HA 0.388 4.937 4.550 -0.001 0.000 0.336 215 Y C -0.844 174.829 175.900 -0.380 0.000 0.960 215 Y CA -0.859 56.977 58.100 -0.440 0.000 1.134 215 Y CB 1.011 39.360 38.460 -0.185 0.000 1.166 215 Y HN 0.285 nan 8.280 nan 0.000 0.464 216 Y N 6.057 126.081 120.300 -0.461 0.000 2.342 216 Y HA 0.367 4.917 4.550 -0.001 0.000 0.334 216 Y C -0.282 175.463 175.900 -0.258 0.000 1.067 216 Y CA -1.266 56.694 58.100 -0.234 0.000 1.128 216 Y CB 0.908 39.273 38.460 -0.158 0.000 1.200 216 Y HN 0.333 nan 8.280 nan 0.000 0.464 217 L N 3.695 125.000 121.223 0.137 0.000 2.439 217 L HA 0.259 4.599 4.340 -0.001 0.000 0.261 217 L C 0.188 177.076 176.870 0.031 0.000 1.153 217 L CA -0.516 54.380 54.840 0.094 0.000 0.808 217 L CB 0.783 42.898 42.059 0.094 0.000 1.126 217 L HN 0.615 nan 8.230 nan 0.000 0.460 218 K N 1.214 121.615 120.400 0.001 0.000 2.144 218 K HA 0.358 4.678 4.320 -0.001 0.000 0.270 218 K C -0.556 175.992 176.600 -0.087 0.000 1.005 218 K CA -0.481 55.787 56.287 -0.032 0.000 0.932 218 K CB 2.092 34.574 32.500 -0.030 0.000 1.021 218 K HN 0.434 nan 8.250 nan 0.000 0.462 219 V N 1.169 121.047 119.914 -0.061 0.000 2.350 219 V HA 0.560 4.679 4.120 -0.001 0.000 0.276 219 V C -0.319 175.771 176.094 -0.006 0.000 1.028 219 V CA -0.565 61.702 62.300 -0.055 0.000 0.860 219 V CB 0.740 32.627 31.823 0.106 0.000 0.990 219 V HN 0.711 nan 8.190 nan 0.000 0.453 220 R N 3.214 123.537 120.500 -0.296 0.000 2.885 220 R HA 0.664 5.003 4.340 -0.001 0.000 0.260 220 R C -1.121 175.005 176.300 -0.290 0.000 1.107 220 R CA -0.856 55.117 56.100 -0.212 0.000 0.978 220 R CB 2.188 32.340 30.300 -0.246 0.000 1.227 220 R HN 0.823 nan 8.270 nan 0.000 0.473 221 E N 1.064 121.306 120.200 0.070 0.000 2.267 221 E HA 0.118 4.467 4.350 -0.001 0.000 0.248 221 E C -1.232 175.509 176.600 0.235 0.000 0.899 221 E CA -0.245 56.252 56.400 0.162 0.000 0.764 221 E CB 1.623 31.428 29.700 0.176 0.000 1.227 221 E HN 0.469 nan 8.360 nan 0.000 0.421 222 S N 4.867 120.732 115.700 0.275 0.000 2.629 222 S HA 0.045 4.514 4.470 -0.001 0.000 0.302 222 S C -1.666 172.942 174.600 0.013 0.000 1.244 222 S CA -0.875 57.354 58.200 0.048 0.000 1.098 222 S CB 0.513 63.648 63.200 -0.109 0.000 0.858 222 S HN 0.407 nan 8.310 nan 0.000 0.502 223 P HA 0.001 nan 4.420 nan 0.000 0.231 223 P C 1.122 178.413 177.300 -0.016 0.000 1.158 223 P CA 1.011 64.116 63.100 0.009 0.000 0.763 223 P CB 0.055 31.763 31.700 0.013 0.000 0.805 224 T N -6.302 108.231 114.554 -0.035 0.000 3.115 224 T HA 0.155 4.504 4.350 -0.001 0.000 0.256 224 T C 1.366 176.029 174.700 -0.062 0.000 0.970 224 T CA 0.529 62.602 62.100 -0.044 0.000 1.010 224 T CB -0.500 68.342 68.868 -0.043 0.000 1.151 224 T HN 0.010 nan 8.240 nan 0.000 0.479 225 E N 1.227 121.375 120.200 -0.087 0.000 2.405 225 E HA 0.634 4.983 4.350 -0.001 0.000 0.214 225 E C 1.083 177.600 176.600 -0.139 0.000 1.101 225 E CA 0.094 56.424 56.400 -0.117 0.000 1.254 225 E CB -1.019 28.597 29.700 -0.140 0.000 1.240 225 E HN 1.231 nan 8.360 nan 0.000 0.439 226 G N 0.569 109.291 108.800 -0.129 0.000 2.593 226 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.237 226 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.237 226 G C -2.529 172.247 174.900 -0.206 0.000 1.312 226 G CA -0.340 44.643 45.100 -0.195 0.000 0.896 226 G HN 0.483 nan 8.290 nan 0.000 0.574 227 P HA 0.604 nan 4.420 nan 0.000 0.276 227 P C -0.721 176.482 177.300 -0.161 0.000 1.252 227 P CA 0.294 63.053 63.100 -0.568 0.000 0.802 227 P CB 0.587 31.539 31.700 -1.248 0.000 1.035 228 Y N -2.710 117.422 120.300 -0.281 0.000 2.779 228 Y HA 0.551 5.100 4.550 -0.001 0.000 0.340 228 Y C -1.842 173.962 175.900 -0.160 0.000 1.252 228 Y CA -1.500 56.481 58.100 -0.198 0.000 1.072 228 Y CB 0.096 38.466 38.460 -0.151 0.000 1.343 228 Y HN 0.004 nan 8.280 nan 0.000 0.450 229 V N 2.100 121.898 119.914 -0.194 0.000 2.385 229 V HA 0.550 4.669 4.120 -0.001 0.000 0.269 229 V C 0.369 176.385 176.094 -0.130 0.000 1.043 229 V CA -0.265 61.875 62.300 -0.267 0.000 0.906 229 V CB 0.139 31.756 31.823 -0.343 0.000 0.995 229 V HN 0.952 nan 8.190 nan 0.000 0.467 230 K N 3.017 123.287 120.400 -0.216 0.000 2.315 230 K HA 0.216 4.535 4.320 -0.001 0.000 0.281 230 K C 0.496 177.128 176.600 0.052 0.000 1.086 230 K CA 0.439 56.706 56.287 -0.034 0.000 1.042 230 K CB -0.887 31.580 32.500 -0.055 0.000 0.949 230 K HN 0.895 nan 8.250 nan 0.000 0.450 231 D N -0.627 119.834 120.400 0.102 0.000 3.087 231 D HA -0.139 4.500 4.640 -0.001 0.000 0.208 231 D C 0.086 176.429 176.300 0.071 0.000 1.030 231 D CA 0.534 54.585 54.000 0.084 0.000 0.976 231 D CB -1.722 39.128 40.800 0.084 0.000 1.063 231 D HN 0.645 nan 8.370 nan 0.000 0.443 232 L N 1.921 123.184 121.223 0.066 0.000 2.540 232 L HA 0.102 4.441 4.340 -0.001 0.000 0.276 232 L C 1.163 178.066 176.870 0.055 0.000 1.212 232 L CA 0.690 55.569 54.840 0.065 0.000 0.893 232 L CB 0.626 42.714 42.059 0.049 0.000 1.138 232 L HN 0.188 nan 8.230 nan 0.000 0.491 233 T N 2.025 116.612 114.554 0.054 0.000 2.888 233 T HA 0.195 4.544 4.350 -0.001 0.000 0.301 233 T C -0.153 174.536 174.700 -0.018 0.000 1.001 233 T CA -0.508 61.595 62.100 0.005 0.000 1.147 233 T CB 0.429 69.287 68.868 -0.016 0.000 0.931 233 T HN 0.675 nan 8.240 nan 0.000 0.541 234 E N 2.422 122.587 120.200 -0.059 0.000 2.187 234 E HA 0.548 4.897 4.350 -0.001 0.000 0.268 234 E C -1.054 175.449 176.600 -0.161 0.000 0.896 234 E CA -1.070 55.278 56.400 -0.087 0.000 0.766 234 E CB 2.190 31.853 29.700 -0.061 0.000 1.142 234 E HN 0.512 nan 8.360 nan 0.000 0.408 235 V N 4.481 124.254 119.914 -0.236 0.000 2.378 235 V HA 0.295 4.415 4.120 -0.001 0.000 0.288 235 V C -2.230 173.722 176.094 -0.237 0.000 1.016 235 V CA -2.230 59.851 62.300 -0.366 0.000 0.840 235 V CB 1.218 32.559 31.823 -0.804 0.000 0.994 235 V HN 0.587 nan 8.190 nan 0.000 0.431 236 P HA 0.119 nan 4.420 nan 0.000 0.263 236 P C -0.642 176.648 177.300 -0.017 0.000 1.195 236 P CA 0.264 63.333 63.100 -0.052 0.000 0.762 236 P CB 0.823 32.506 31.700 -0.029 0.000 0.799 237 V N 2.513 122.474 119.914 0.077 0.000 2.483 237 V HA 0.454 4.573 4.120 -0.001 0.000 0.297 237 V C 1.131 177.371 176.094 0.243 0.000 1.027 237 V CA -0.701 61.694 62.300 0.157 0.000 0.855 237 V CB 2.377 34.337 31.823 0.229 0.000 0.995 237 V HN 0.328 nan 8.190 nan 0.000 0.424 238 R N 2.469 123.046 120.500 0.129 0.000 2.246 238 R HA 0.398 4.738 4.340 -0.001 0.000 0.199 238 R C 0.738 177.032 176.300 -0.010 0.000 0.984 238 R CA 0.968 57.145 56.100 0.129 0.000 1.015 238 R CB 1.088 31.432 30.300 0.073 0.000 0.930 238 R HN 0.979 nan 8.270 nan 0.000 0.475 239 G N -1.366 107.162 108.800 -0.453 0.000 2.645 239 G HA2 0.207 4.166 3.960 -0.001 0.000 0.292 239 G HA3 0.207 4.166 3.960 -0.001 0.000 0.292 239 G C 0.327 174.367 174.900 -1.433 0.000 1.415 239 G CA -0.742 43.729 45.100 -1.049 0.000 0.785 239 G HN -0.018 nan 8.290 nan 0.000 0.483 240 L N -0.203 120.366 121.223 -1.089 0.000 1.956 240 L HA -0.133 4.207 4.340 -0.001 0.000 0.216 240 L C 2.757 179.473 176.870 -0.258 0.000 1.073 240 L CA 2.754 57.315 54.840 -0.464 0.000 0.762 240 L CB -0.297 41.656 42.059 -0.176 0.000 0.889 240 L HN 0.958 nan 8.230 nan 0.000 0.433 241 E N -0.160 119.918 120.200 -0.203 0.000 2.095 241 E HA -0.329 4.021 4.350 -0.001 0.000 0.212 241 E C 1.965 178.528 176.600 -0.062 0.000 1.044 241 E CA 2.396 58.732 56.400 -0.107 0.000 0.857 241 E CB -0.078 29.564 29.700 -0.096 0.000 0.764 241 E HN 0.483 nan 8.360 nan 0.000 0.462 242 E N -0.017 120.140 120.200 -0.071 0.000 2.051 242 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 242 E C 2.294 179.017 176.600 0.205 0.000 0.991 242 E CA 1.139 57.586 56.400 0.079 0.000 0.799 242 E CB -0.182 29.569 29.700 0.084 0.000 0.748 242 E HN 0.399 nan 8.360 nan 0.000 0.449 243 I N 1.203 121.843 120.570 0.116 0.000 2.179 243 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 243 I C 2.405 178.674 176.117 0.252 0.000 1.088 243 I CA 1.090 62.554 61.300 0.273 0.000 1.357 243 I CB -0.001 38.218 38.000 0.364 0.000 1.051 243 I HN 0.122 nan 8.210 nan 0.000 0.409 244 I N -0.510 120.131 120.570 0.118 0.000 3.001 244 I HA -0.144 4.025 4.170 -0.001 0.000 0.268 244 I C 2.388 178.532 176.117 0.045 0.000 1.267 244 I CA 1.117 62.459 61.300 0.070 0.000 1.472 244 I CB -0.523 37.480 38.000 0.005 0.000 1.089 244 I HN 0.145 nan 8.210 nan 0.000 0.468 245 R N 0.608 121.127 120.500 0.032 0.000 2.062 245 R HA -0.159 4.181 4.340 -0.001 0.000 0.231 245 R C 1.748 177.972 176.300 -0.127 0.000 1.136 245 R CA 2.089 58.129 56.100 -0.099 0.000 0.948 245 R CB -0.841 29.341 30.300 -0.195 0.000 0.845 245 R HN 0.500 nan 8.270 nan 0.000 0.430 246 W N 0.503 121.871 121.300 0.114 0.000 2.465 246 W HA 0.046 4.706 4.660 -0.001 0.000 0.268 246 W C 2.329 179.005 176.519 0.261 0.000 1.242 246 W CA 0.565 58.013 57.345 0.171 0.000 1.248 246 W CB -0.073 29.490 29.460 0.172 0.000 1.118 246 W HN 0.159 nan 8.180 nan 0.000 0.587 247 M N 0.245 120.084 119.600 0.399 0.000 2.067 247 M HA -0.240 4.240 4.480 -0.001 0.000 0.260 247 M C 2.163 178.610 176.300 0.245 0.000 1.069 247 M CA 1.881 57.355 55.300 0.290 0.000 1.117 247 M CB -0.344 32.276 32.600 0.032 0.000 1.334 247 M HN -0.073 nan 8.290 nan 0.000 0.407 248 R N 0.107 120.668 120.500 0.102 0.000 2.096 248 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 248 R C 2.082 178.404 176.300 0.037 0.000 1.127 248 R CA 1.401 57.525 56.100 0.040 0.000 0.968 248 R CB -0.310 29.974 30.300 -0.027 0.000 0.861 248 R HN 0.393 nan 8.270 nan 0.000 0.440 249 I N -0.287 120.288 120.570 0.009 0.000 2.076 249 I HA -0.197 3.973 4.170 -0.001 0.000 0.237 249 I C 2.455 178.621 176.117 0.081 0.000 1.059 249 I CA 1.935 63.223 61.300 -0.020 0.000 1.317 249 I CB -1.562 36.359 38.000 -0.132 0.000 1.037 249 I HN 0.333 nan 8.210 nan 0.000 0.398 250 G N 0.577 109.509 108.800 0.221 0.000 2.469 250 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.219 250 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.219 250 G C 1.476 176.339 174.900 -0.061 0.000 1.150 250 G CA 1.058 46.238 45.100 0.133 0.000 0.763 250 G HN 0.357 nan 8.290 nan 0.000 0.561 251 D N 0.866 121.324 120.400 0.097 0.000 2.092 251 D HA -0.091 4.548 4.640 -0.001 0.000 0.193 251 D C 2.618 178.909 176.300 -0.015 0.000 0.994 251 D CA 1.421 55.447 54.000 0.045 0.000 0.828 251 D CB -0.652 40.220 40.800 0.121 0.000 0.963 251 D HN 0.259 nan 8.370 nan 0.000 0.450 252 G N -0.419 108.379 108.800 -0.002 0.000 2.916 252 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.205 252 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.205 252 G C 1.297 176.180 174.900 -0.028 0.000 1.163 252 G CA 0.610 45.699 45.100 -0.018 0.000 0.821 252 G HN 0.244 nan 8.290 nan 0.000 0.515 253 S N -0.843 114.833 115.700 -0.039 0.000 2.523 253 S HA 0.268 4.737 4.470 -0.001 0.000 0.217 253 S C 1.369 175.935 174.600 -0.058 0.000 0.996 253 S CA -0.582 57.596 58.200 -0.037 0.000 0.921 253 S CB 0.085 63.276 63.200 -0.016 0.000 0.829 253 S HN 0.399 nan 8.310 nan 0.000 0.495 254 R N 1.498 121.949 120.500 -0.083 0.000 2.827 254 R HA 0.171 4.510 4.340 -0.001 0.000 0.269 254 R C 0.082 176.323 176.300 -0.099 0.000 1.048 254 R CA 0.388 56.433 56.100 -0.091 0.000 1.173 254 R CB 0.100 30.348 30.300 -0.087 0.000 1.070 254 R HN 0.138 nan 8.270 nan 0.000 0.498 255 T N 1.384 115.848 114.554 -0.149 0.000 2.888 255 T HA 0.074 4.424 4.350 -0.001 0.000 0.301 255 T C -0.162 174.436 174.700 -0.169 0.000 1.001 255 T CA -0.252 61.703 62.100 -0.242 0.000 1.147 255 T CB 0.512 69.042 68.868 -0.564 0.000 0.931 255 T HN 0.127 nan 8.240 nan 0.000 0.541 256 V N 3.841 123.675 119.914 -0.133 0.000 2.455 256 V HA 0.396 4.515 4.120 -0.001 0.000 0.273 256 V C 0.867 176.921 176.094 -0.066 0.000 1.045 256 V CA -1.003 61.250 62.300 -0.078 0.000 0.976 256 V CB 0.472 32.262 31.823 -0.055 0.000 0.993 256 V HN 1.098 nan 8.190 nan 0.000 0.475 257 A N 4.784 127.581 122.820 -0.038 0.000 2.540 257 A HA 0.397 4.717 4.320 -0.001 0.000 0.239 257 A C 0.753 178.336 177.584 -0.002 0.000 1.061 257 A CA 0.186 52.218 52.037 -0.009 0.000 0.758 257 A CB 0.060 19.061 19.000 0.002 0.000 0.991 257 A HN 1.135 nan 8.150 nan 0.000 0.502 258 S N 1.627 117.335 115.700 0.013 0.000 2.475 258 S HA 0.593 5.062 4.470 -0.001 0.000 0.249 258 S C 0.423 175.034 174.600 0.017 0.000 1.298 258 S CA 0.143 58.350 58.200 0.013 0.000 1.125 258 S CB 0.385 63.595 63.200 0.017 0.000 1.054 258 S HN 1.305 nan 8.310 nan 0.000 0.484 259 T N -0.562 113.999 114.554 0.012 0.000 3.847 259 T HA 0.149 4.498 4.350 -0.001 0.000 0.323 259 T C -0.099 174.606 174.700 0.008 0.000 0.888 259 T CA -0.321 61.787 62.100 0.012 0.000 1.157 259 T CB -0.487 68.390 68.868 0.016 0.000 1.070 259 T HN 0.417 nan 8.240 nan 0.000 0.538 260 K N 1.046 121.450 120.400 0.006 0.000 2.127 260 K HA 0.663 4.982 4.320 -0.001 0.000 0.240 260 K C 1.236 177.837 176.600 0.001 0.000 1.024 260 K CA -0.623 55.666 56.287 0.003 0.000 0.918 260 K CB 0.401 32.903 32.500 0.002 0.000 1.108 260 K HN 0.246 nan 8.250 nan 0.000 0.485 261 M N 0.422 120.022 119.600 -0.000 0.000 2.123 261 M HA -0.085 4.394 4.480 -0.001 0.000 0.263 261 M C 0.077 176.374 176.300 -0.004 0.000 1.069 261 M CA 1.811 57.110 55.300 -0.002 0.000 1.133 261 M CB 0.259 32.858 32.600 -0.002 0.000 1.356 261 M HN 0.539 nan 8.290 nan 0.000 0.415 262 N N 1.193 119.890 118.700 -0.004 0.000 2.687 262 N HA 0.210 4.949 4.740 -0.001 0.000 0.275 262 N C -2.031 173.475 175.510 -0.006 0.000 1.789 262 N CA -0.279 52.767 53.050 -0.006 0.000 0.806 262 N CB 0.508 38.992 38.487 -0.005 0.000 1.256 262 N HN 0.180 nan 8.380 nan 0.000 0.500 263 D N -0.905 119.490 120.400 -0.009 0.000 2.610 263 D HA 0.415 5.055 4.640 -0.001 0.000 0.271 263 D C -0.775 175.515 176.300 -0.016 0.000 1.174 263 D CA -0.108 53.888 54.000 -0.008 0.000 0.949 263 D CB 1.978 42.777 40.800 -0.002 0.000 1.430 263 D HN 0.027 nan 8.370 nan 0.000 0.467 264 T N 0.393 114.939 114.554 -0.014 0.000 2.889 264 T HA 0.231 4.580 4.350 -0.001 0.000 0.291 264 T C 0.191 174.880 174.700 -0.018 0.000 0.995 264 T CA -0.093 61.993 62.100 -0.024 0.000 1.092 264 T CB 0.844 69.703 68.868 -0.016 0.000 0.954 264 T HN 0.214 nan 8.240 nan 0.000 0.506 265 S N 1.799 117.480 115.700 -0.032 0.000 2.596 265 S HA -0.016 4.454 4.470 -0.001 0.000 0.298 265 S C 1.678 176.294 174.600 0.025 0.000 1.255 265 S CA -0.088 58.116 58.200 0.006 0.000 1.083 265 S CB 0.050 63.253 63.200 0.006 0.000 0.837 265 S HN 0.850 nan 8.310 nan 0.000 0.499 266 S N 4.847 120.561 115.700 0.024 0.000 2.584 266 S HA 0.002 4.471 4.470 -0.001 0.000 0.240 266 S C 0.975 175.562 174.600 -0.022 0.000 0.975 266 S CA 0.540 58.740 58.200 -0.000 0.000 0.949 266 S CB -0.127 63.072 63.200 -0.001 0.000 0.761 266 S HN 0.798 nan 8.310 nan 0.000 0.536 267 R N 1.451 121.964 120.500 0.022 0.000 2.662 267 R HA 0.243 4.582 4.340 -0.001 0.000 0.396 267 R C -0.243 176.014 176.300 -0.071 0.000 1.096 267 R CA 0.161 56.224 56.100 -0.063 0.000 1.081 267 R CB 0.843 31.114 30.300 -0.047 0.000 1.382 267 R HN 0.456 nan 8.270 nan 0.000 0.580 268 S N 0.346 116.039 115.700 -0.012 0.000 2.454 268 S HA 0.352 4.822 4.470 -0.001 0.000 0.306 268 S C -0.327 174.183 174.600 -0.150 0.000 1.100 268 S CA -0.820 57.411 58.200 0.053 0.000 1.087 268 S CB 1.095 64.364 63.200 0.115 0.000 1.019 268 S HN 0.203 nan 8.310 nan 0.000 0.480 269 H N 1.934 121.065 119.070 0.102 0.000 2.467 269 H HA 0.719 5.274 4.556 -0.001 0.000 0.331 269 H C -0.047 175.296 175.328 0.026 0.000 1.120 269 H CA -0.586 55.495 56.048 0.055 0.000 1.270 269 H CB 1.683 31.470 29.762 0.042 0.000 1.466 269 H HN 0.896 nan 8.280 nan 0.000 0.504 270 A N 2.504 125.400 122.820 0.128 0.000 2.371 270 A HA 0.525 4.844 4.320 -0.001 0.000 0.311 270 A C -0.777 176.818 177.584 0.019 0.000 1.068 270 A CA -0.674 51.389 52.037 0.043 0.000 0.744 270 A CB 1.422 20.489 19.000 0.112 0.000 1.239 270 A HN 0.431 nan 8.150 nan 0.000 0.435 271 V N 2.637 122.411 119.914 -0.233 0.000 2.350 271 V HA 0.396 4.516 4.120 -0.001 0.000 0.285 271 V C -0.953 175.156 176.094 0.024 0.000 1.014 271 V CA -0.257 61.886 62.300 -0.262 0.000 0.831 271 V CB 0.863 32.233 31.823 -0.755 0.000 1.000 271 V HN 0.777 nan 8.190 nan 0.000 0.433 272 F N 4.570 124.475 119.950 -0.076 0.000 2.420 272 F HA 0.723 5.250 4.527 -0.001 0.000 0.342 272 F C 0.230 175.970 175.800 -0.099 0.000 1.113 272 F CA 0.021 57.852 58.000 -0.281 0.000 1.059 272 F CB 1.711 40.377 39.000 -0.556 0.000 1.128 272 F HN 0.498 nan 8.300 nan 0.000 0.475 273 T N 7.159 121.372 114.554 -0.569 0.000 2.916 273 T HA 0.608 4.958 4.350 -0.001 0.000 0.298 273 T C -1.073 173.338 174.700 -0.483 0.000 1.031 273 T CA -0.642 61.260 62.100 -0.331 0.000 0.993 273 T CB 0.715 69.541 68.868 -0.070 0.000 1.045 273 T HN 0.516 nan 8.240 nan 0.000 0.454 274 I N 6.539 126.938 120.570 -0.286 0.000 2.382 274 I HA 0.368 4.537 4.170 -0.001 0.000 0.285 274 I C 0.574 176.625 176.117 -0.110 0.000 1.007 274 I CA -1.007 60.167 61.300 -0.210 0.000 1.142 274 I CB 1.626 39.568 38.000 -0.097 0.000 1.289 274 I HN 0.611 nan 8.210 nan 0.000 0.453 275 M N 6.868 126.409 119.600 -0.097 0.000 2.188 275 M HA 0.532 5.011 4.480 -0.001 0.000 0.357 275 M C -1.301 174.958 176.300 -0.068 0.000 1.204 275 M CA -0.544 54.720 55.300 -0.059 0.000 1.095 275 M CB 1.909 34.480 32.600 -0.048 0.000 1.604 275 M HN 0.472 nan 8.290 nan 0.000 0.464 276 L N 3.942 125.121 121.223 -0.072 0.000 2.342 276 L HA 0.578 4.917 4.340 -0.001 0.000 0.276 276 L C -1.059 175.774 176.870 -0.061 0.000 0.997 276 L CA -0.096 54.678 54.840 -0.111 0.000 0.838 276 L CB 1.378 43.293 42.059 -0.240 0.000 1.224 276 L HN 0.928 nan 8.230 nan 0.000 0.416 277 K N 4.364 124.753 120.400 -0.019 0.000 2.274 277 K HA 0.400 4.720 4.320 -0.001 0.000 0.262 277 K C -1.141 175.453 176.600 -0.009 0.000 0.961 277 K CA -0.560 55.718 56.287 -0.015 0.000 0.833 277 K CB 1.322 33.806 32.500 -0.027 0.000 1.102 277 K HN 0.800 nan 8.250 nan 0.000 0.436 278 Q N 6.237 125.997 119.800 -0.067 0.000 2.347 278 Q HA 0.328 4.667 4.340 -0.001 0.000 0.262 278 Q C -0.998 174.862 176.000 -0.232 0.000 0.980 278 Q CA -0.647 54.978 55.803 -0.297 0.000 0.867 278 Q CB 0.846 29.511 28.738 -0.122 0.000 1.242 278 Q HN 0.608 nan 8.270 nan 0.000 0.453 279 I N 2.532 122.934 120.570 -0.280 0.000 2.412 279 I HA 0.397 4.567 4.170 -0.001 0.000 0.296 279 I C -0.231 175.822 176.117 -0.108 0.000 0.987 279 I CA -0.940 60.278 61.300 -0.137 0.000 1.180 279 I CB 1.418 39.356 38.000 -0.103 0.000 1.340 279 I HN 0.691 nan 8.210 nan 0.000 0.455 289 T N 1.261 115.826 114.554 0.019 0.000 2.912 289 T HA 0.628 4.978 4.350 -0.001 0.000 0.299 289 T C -1.923 172.777 174.700 -0.001 0.000 1.052 289 T CA 0.540 62.641 62.100 0.002 0.000 0.996 289 T CB 1.810 70.673 68.868 -0.009 0.000 1.070 289 T HN 0.805 nan 8.240 nan 0.000 0.465 290 E N 2.856 123.041 120.200 -0.025 0.000 2.412 290 E HA 0.682 5.031 4.350 -0.001 0.000 0.279 290 E C -1.375 175.197 176.600 -0.047 0.000 0.984 290 E CA -1.112 55.264 56.400 -0.039 0.000 0.788 290 E CB 2.257 31.931 29.700 -0.044 0.000 1.277 290 E HN 0.916 nan 8.360 nan 0.000 0.455 291 R N -0.177 120.292 120.500 -0.052 0.000 2.710 291 R HA 0.672 5.011 4.340 -0.001 0.000 0.270 291 R C -1.667 174.602 176.300 -0.051 0.000 1.021 291 R CA -0.736 55.331 56.100 -0.054 0.000 0.889 291 R CB 1.833 32.094 30.300 -0.064 0.000 1.243 291 R HN 0.573 nan 8.270 nan 0.000 0.464 292 S N 0.348 116.019 115.700 -0.049 0.000 2.547 292 S HA 0.638 5.107 4.470 -0.001 0.000 0.281 292 S C -0.736 173.842 174.600 -0.036 0.000 1.118 292 S CA -0.942 57.237 58.200 -0.035 0.000 0.947 292 S CB 1.663 64.853 63.200 -0.016 0.000 1.053 292 S HN 0.801 nan 8.310 nan 0.000 0.482 293 S N 1.435 117.105 115.700 -0.050 0.000 2.651 293 S HA 0.816 5.285 4.470 -0.001 0.000 0.291 293 S C -0.338 174.347 174.600 0.142 0.000 1.141 293 S CA -1.216 56.967 58.200 -0.028 0.000 1.027 293 S CB 0.927 64.076 63.200 -0.086 0.000 1.043 293 S HN 1.001 nan 8.310 nan 0.000 0.530 294 R N 0.278 121.003 120.500 0.375 0.000 2.513 294 R HA 0.654 4.993 4.340 -0.001 0.000 0.301 294 R C -1.551 174.823 176.300 0.122 0.000 0.968 294 R CA -0.663 55.525 56.100 0.147 0.000 0.872 294 R CB 0.535 30.846 30.300 0.018 0.000 1.177 294 R HN 0.650 nan 8.270 nan 0.000 0.444 295 I N 3.418 124.022 120.570 0.058 0.000 2.304 295 I HA 0.327 4.497 4.170 -0.001 0.000 0.291 295 I C 0.253 176.413 176.117 0.071 0.000 1.018 295 I CA -0.515 60.837 61.300 0.087 0.000 1.260 295 I CB 1.172 39.222 38.000 0.083 0.000 1.390 295 I HN 0.501 nan 8.210 nan 0.000 0.475 296 R N 7.053 127.619 120.500 0.110 0.000 2.255 296 R HA 0.652 4.992 4.340 -0.001 0.000 0.326 296 R C -1.338 175.054 176.300 0.153 0.000 0.986 296 R CA -0.553 55.613 56.100 0.110 0.000 0.847 296 R CB 0.887 31.252 30.300 0.107 0.000 1.111 296 R HN 0.590 nan 8.270 nan 0.000 0.452 297 L N 4.823 126.145 121.223 0.165 0.000 2.372 297 L HA 0.495 4.834 4.340 -0.001 0.000 0.274 297 L C -1.011 175.957 176.870 0.164 0.000 0.988 297 L CA -0.994 53.952 54.840 0.178 0.000 0.833 297 L CB 2.031 44.223 42.059 0.223 0.000 1.236 297 L HN 0.304 nan 8.230 nan 0.000 0.410 298 V N 1.303 121.318 119.914 0.169 0.000 2.495 298 V HA 0.353 4.472 4.120 -0.001 0.000 0.298 298 V C -0.730 175.467 176.094 0.171 0.000 1.031 298 V CA -0.523 61.878 62.300 0.167 0.000 0.871 298 V CB 2.256 34.194 31.823 0.190 0.000 0.988 298 V HN 0.587 nan 8.190 nan 0.000 0.432 299 D N 4.546 125.035 120.400 0.148 0.000 2.477 299 D HA 0.395 5.034 4.640 -0.001 0.000 0.239 299 D C -0.188 176.201 176.300 0.148 0.000 1.102 299 D CA -0.190 53.889 54.000 0.131 0.000 0.901 299 D CB 0.702 41.565 40.800 0.105 0.000 1.026 299 D HN 0.386 nan 8.370 nan 0.000 0.515 300 L N 1.572 122.902 121.223 0.178 0.000 2.464 300 L HA 0.383 4.722 4.340 -0.001 0.000 0.264 300 L C 1.097 178.050 176.870 0.137 0.000 1.199 300 L CA -0.807 54.181 54.840 0.248 0.000 0.818 300 L CB 0.669 42.866 42.059 0.230 0.000 1.102 300 L HN 0.360 nan 8.230 nan 0.000 0.473 301 A N 1.560 124.447 122.820 0.111 0.000 2.462 301 A HA 0.396 4.715 4.320 -0.001 0.000 0.243 301 A C 0.727 178.256 177.584 -0.093 0.000 1.076 301 A CA 0.110 52.046 52.037 -0.169 0.000 0.773 301 A CB -0.082 18.603 19.000 -0.526 0.000 1.010 301 A HN 0.836 nan 8.150 nan 0.000 0.493 302 G N 0.796 109.537 108.800 -0.097 0.000 2.460 302 G HA2 0.233 4.192 3.960 -0.001 0.000 0.230 302 G HA3 0.233 4.192 3.960 -0.001 0.000 0.230 302 G C 0.994 175.810 174.900 -0.140 0.000 1.248 302 G CA 0.373 45.403 45.100 -0.117 0.000 0.863 302 G HN 1.631 nan 8.290 nan 0.000 0.549 303 S N -0.061 115.522 115.700 -0.195 0.000 2.556 303 S HA 0.122 4.591 4.470 -0.001 0.000 0.216 303 S C 0.404 174.995 174.600 -0.015 0.000 0.970 303 S CA -0.169 57.940 58.200 -0.153 0.000 0.912 303 S CB 0.176 63.180 63.200 -0.326 0.000 0.790 303 S HN 0.612 nan 8.310 nan 0.000 0.504 304 E N 2.850 123.041 120.200 -0.016 0.000 2.558 304 E HA 0.406 4.756 4.350 -0.001 0.000 0.255 304 E C 1.061 177.680 176.600 0.031 0.000 0.968 304 E CA 0.502 56.910 56.400 0.013 0.000 0.939 304 E CB -0.183 29.520 29.700 0.007 0.000 0.921 304 E HN 0.590 nan 8.360 nan 0.000 0.477 321 N N 2.427 121.041 118.700 -0.143 0.000 2.249 321 N HA 0.367 5.107 4.740 -0.001 0.000 0.296 321 N C 0.783 176.209 175.510 -0.140 0.000 1.051 321 N CA -0.531 52.450 53.050 -0.115 0.000 0.815 321 N CB 1.743 40.183 38.487 -0.078 0.000 1.487 321 N HN 0.801 nan 8.380 nan 0.000 0.475 322 I N 3.396 123.876 120.570 -0.151 0.000 2.597 322 I HA -0.253 3.917 4.170 -0.001 0.000 0.262 322 I C 0.999 177.018 176.117 -0.163 0.000 1.194 322 I CA 1.662 62.833 61.300 -0.215 0.000 1.437 322 I CB -0.056 37.816 38.000 -0.214 0.000 1.096 322 I HN 0.607 nan 8.210 nan 0.000 0.451 323 N N -0.213 118.431 118.700 -0.094 0.000 2.571 323 N HA -0.041 4.698 4.740 -0.001 0.000 0.195 323 N C 1.608 177.110 175.510 -0.013 0.000 1.040 323 N CA 0.167 53.189 53.050 -0.047 0.000 0.890 323 N CB 0.020 38.491 38.487 -0.027 0.000 1.233 323 N HN 0.060 nan 8.380 nan 0.000 0.435 324 K N 0.340 120.722 120.400 -0.029 0.000 2.528 324 K HA -0.360 3.959 4.320 -0.001 0.000 0.204 324 K C 1.743 178.340 176.600 -0.006 0.000 0.852 324 K CA 2.367 58.639 56.287 -0.025 0.000 0.955 324 K CB -0.536 31.933 32.500 -0.052 0.000 1.245 324 K HN 0.059 nan 8.250 nan 0.000 0.546 325 S N 0.110 115.818 115.700 0.014 0.000 2.354 325 S HA -0.135 4.334 4.470 -0.001 0.000 0.219 325 S C 1.588 176.180 174.600 -0.012 0.000 1.035 325 S CA 1.397 59.596 58.200 -0.001 0.000 1.037 325 S CB -0.366 62.850 63.200 0.026 0.000 0.956 325 S HN 0.389 nan 8.310 nan 0.000 0.428 326 L N 1.380 122.664 121.223 0.101 0.000 2.083 326 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 326 L C 2.553 179.459 176.870 0.059 0.000 1.083 326 L CA 2.517 57.426 54.840 0.116 0.000 0.752 326 L CB -1.589 40.613 42.059 0.239 0.000 0.899 326 L HN 0.501 nan 8.230 nan 0.000 0.433 327 T N -1.536 113.048 114.554 0.049 0.000 2.770 327 T HA -0.174 4.176 4.350 -0.001 0.000 0.263 327 T C 1.955 176.662 174.700 0.012 0.000 1.039 327 T CA 2.219 64.347 62.100 0.047 0.000 1.142 327 T CB -0.492 68.403 68.868 0.045 0.000 0.868 327 T HN 0.611 nan 8.240 nan 0.000 0.435 328 T N 0.587 115.136 114.554 -0.010 0.000 3.007 328 T HA 0.079 4.428 4.350 -0.001 0.000 0.270 328 T C 2.003 176.666 174.700 -0.062 0.000 1.107 328 T CA 0.767 62.849 62.100 -0.030 0.000 1.118 328 T CB -0.621 68.231 68.868 -0.028 0.000 0.889 328 T HN 0.351 nan 8.240 nan 0.000 0.506 329 L N 1.301 122.475 121.223 -0.081 0.000 1.994 329 L HA 0.051 4.391 4.340 -0.001 0.000 0.208 329 L C 2.708 179.456 176.870 -0.204 0.000 1.071 329 L CA 2.424 57.181 54.840 -0.137 0.000 0.745 329 L CB -1.584 40.384 42.059 -0.151 0.000 0.892 329 L HN 0.478 nan 8.230 nan 0.000 0.431 330 G N -0.031 108.627 108.800 -0.236 0.000 2.513 330 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.219 330 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.219 330 G C 1.621 176.433 174.900 -0.147 0.000 1.160 330 G CA 0.950 45.801 45.100 -0.414 0.000 0.767 330 G HN 0.418 nan 8.290 nan 0.000 0.571 331 R N -0.305 120.164 120.500 -0.051 0.000 2.117 331 R HA -0.051 4.289 4.340 -0.001 0.000 0.243 331 R C 2.641 178.896 176.300 -0.075 0.000 1.143 331 R CA 1.182 57.266 56.100 -0.027 0.000 0.968 331 R CB -0.568 29.716 30.300 -0.026 0.000 0.863 331 R HN 0.338 nan 8.270 nan 0.000 0.444 332 V N 1.385 121.225 119.914 -0.124 0.000 2.244 332 V HA -0.243 3.877 4.120 -0.001 0.000 0.244 332 V C 2.261 178.279 176.094 -0.127 0.000 1.042 332 V CA 1.885 64.081 62.300 -0.173 0.000 1.006 332 V CB -0.397 31.311 31.823 -0.191 0.000 0.641 332 V HN 0.238 nan 8.190 nan 0.000 0.446 333 I N 0.643 121.140 120.570 -0.123 0.000 2.185 333 I HA -0.329 3.841 4.170 -0.001 0.000 0.246 333 I C 2.655 178.768 176.117 -0.007 0.000 1.088 333 I CA 1.707 62.963 61.300 -0.072 0.000 1.347 333 I CB -0.670 37.244 38.000 -0.144 0.000 1.041 333 I HN 0.318 nan 8.210 nan 0.000 0.415 334 A N 0.661 123.490 122.820 0.015 0.000 1.908 334 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 334 A C 2.549 180.144 177.584 0.020 0.000 1.181 334 A CA 2.122 54.196 52.037 0.062 0.000 0.627 334 A CB -0.898 18.157 19.000 0.092 0.000 0.818 334 A HN 0.463 nan 8.150 nan 0.000 0.445 335 A N -0.425 122.380 122.820 -0.024 0.000 1.898 335 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 335 A C 2.072 179.640 177.584 -0.027 0.000 1.181 335 A CA 1.410 53.422 52.037 -0.041 0.000 0.620 335 A CB -0.543 18.397 19.000 -0.100 0.000 0.819 335 A HN 0.466 nan 8.150 nan 0.000 0.442 336 L N -1.324 119.882 121.223 -0.028 0.000 2.465 336 L HA -0.045 4.294 4.340 -0.001 0.000 0.224 336 L C 2.518 179.404 176.870 0.028 0.000 1.145 336 L CA 0.577 55.419 54.840 0.004 0.000 0.834 336 L CB -0.462 41.607 42.059 0.017 0.000 0.944 336 L HN 0.524 nan 8.230 nan 0.000 0.451 337 A N 0.133 122.972 122.820 0.032 0.000 2.453 337 A HA 0.217 4.537 4.320 -0.001 0.000 0.225 337 A C 1.038 178.643 177.584 0.035 0.000 2.127 337 A CA 0.619 52.681 52.037 0.043 0.000 0.864 337 A CB -0.921 18.114 19.000 0.058 0.000 1.440 337 A HN 0.253 nan 8.150 nan 0.000 0.566 365 V N 5.948 125.803 119.914 -0.098 0.000 2.470 365 V HA 0.267 4.386 4.120 -0.001 0.000 0.276 365 V C -1.352 174.569 176.094 -0.288 0.000 1.040 365 V CA -0.925 61.205 62.300 -0.283 0.000 1.008 365 V CB 1.329 32.821 31.823 -0.551 0.000 0.990 365 V HN 0.842 nan 8.190 nan 0.000 0.477 366 P HA 0.164 nan 4.420 nan 0.000 0.214 366 P C 0.340 177.618 177.300 -0.037 0.000 1.807 366 P CA -0.253 62.787 63.100 -0.100 0.000 0.921 366 P CB -0.088 31.566 31.700 -0.078 0.000 1.835 367 Y N 1.578 121.925 120.300 0.079 0.000 2.241 367 Y HA -0.202 4.348 4.550 -0.001 0.000 0.286 367 Y C 2.504 178.528 175.900 0.206 0.000 1.166 367 Y CA 1.529 59.716 58.100 0.146 0.000 1.203 367 Y CB -0.549 38.039 38.460 0.213 0.000 0.977 367 Y HN 0.200 nan 8.280 nan 0.000 0.529 368 R N -0.337 120.316 120.500 0.255 0.000 2.317 368 R HA 0.026 4.365 4.340 -0.001 0.000 0.208 368 R C 0.164 176.406 176.300 -0.097 0.000 0.914 368 R CA 0.667 56.743 56.100 -0.039 0.000 1.060 368 R CB -0.225 29.879 30.300 -0.328 0.000 1.015 368 R HN 0.143 nan 8.270 nan 0.000 0.498 369 D N 1.581 121.965 120.400 -0.026 0.000 2.392 369 D HA -0.024 4.616 4.640 -0.001 0.000 0.228 369 D C 0.122 176.395 176.300 -0.045 0.000 1.003 369 D CA 0.751 54.721 54.000 -0.050 0.000 0.917 369 D CB 0.378 41.156 40.800 -0.037 0.000 0.890 369 D HN 0.310 nan 8.370 nan 0.000 0.532 370 S N -1.676 114.013 115.700 -0.018 0.000 2.552 370 S HA 0.230 4.699 4.470 -0.001 0.000 0.272 370 S C 0.710 175.338 174.600 0.048 0.000 1.150 370 S CA -0.780 57.414 58.200 -0.009 0.000 0.849 370 S CB 1.132 64.328 63.200 -0.006 0.000 1.113 370 S HN -0.223 nan 8.310 nan 0.000 0.458 371 V N 3.012 122.946 119.914 0.033 0.000 2.379 371 V HA -0.023 4.096 4.120 -0.001 0.000 0.245 371 V C 2.365 178.546 176.094 0.146 0.000 1.044 371 V CA 1.913 64.273 62.300 0.100 0.000 1.036 371 V CB -0.970 30.885 31.823 0.052 0.000 0.664 371 V HN 0.787 nan 8.190 nan 0.000 0.453 372 L N 1.224 122.485 121.223 0.062 0.000 2.005 372 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 372 L C 2.727 179.616 176.870 0.032 0.000 1.072 372 L CA 2.821 57.668 54.840 0.012 0.000 0.744 372 L CB -0.998 40.936 42.059 -0.207 0.000 0.895 372 L HN 0.564 nan 8.230 nan 0.000 0.433 373 T N -4.151 110.429 114.554 0.044 0.000 2.833 373 T HA -0.259 4.090 4.350 -0.001 0.000 0.269 373 T C 1.651 176.493 174.700 0.236 0.000 1.054 373 T CA 1.194 63.358 62.100 0.106 0.000 1.135 373 T CB -1.068 67.861 68.868 0.102 0.000 0.869 373 T HN 0.555 nan 8.240 nan 0.000 0.466 374 W N 1.311 122.629 121.300 0.029 0.000 2.467 374 W HA 0.326 4.985 4.660 -0.001 0.000 0.275 374 W C 1.764 178.267 176.519 -0.027 0.000 1.239 374 W CA -0.046 57.306 57.345 0.011 0.000 1.266 374 W CB -0.369 29.086 29.460 -0.008 0.000 1.112 374 W HN 0.215 nan 8.180 nan 0.000 0.576 375 L N -0.472 120.773 121.223 0.037 0.000 2.270 375 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 375 L C 1.821 178.628 176.870 -0.105 0.000 1.104 375 L CA 0.621 55.406 54.840 -0.093 0.000 0.804 375 L CB -0.301 41.801 42.059 0.072 0.000 0.937 375 L HN -0.124 nan 8.230 nan 0.000 0.450 376 L N -0.660 120.532 121.223 -0.051 0.000 2.607 376 L HA -0.003 4.336 4.340 -0.001 0.000 0.228 376 L C 2.170 178.973 176.870 -0.113 0.000 1.123 376 L CA 0.005 54.810 54.840 -0.058 0.000 0.890 376 L CB -0.304 41.727 42.059 -0.047 0.000 1.103 376 L HN 0.223 nan 8.230 nan 0.000 0.468 377 K N 1.219 121.482 120.400 -0.227 0.000 2.071 377 K HA -0.315 4.004 4.320 -0.001 0.000 0.217 377 K C 1.429 177.748 176.600 -0.468 0.000 1.054 377 K CA 2.522 58.491 56.287 -0.530 0.000 0.937 377 K CB 0.016 32.070 32.500 -0.744 0.000 0.719 377 K HN 0.212 nan 8.250 nan 0.000 0.454 378 D N -0.457 119.744 120.400 -0.331 0.000 2.178 378 D HA -0.029 4.611 4.640 -0.001 0.000 0.202 378 D C 1.705 177.947 176.300 -0.095 0.000 0.974 378 D CA 0.933 54.801 54.000 -0.220 0.000 0.841 378 D CB 0.057 40.734 40.800 -0.205 0.000 0.953 378 D HN 0.128 nan 8.370 nan 0.000 0.478 379 S N -0.836 114.832 115.700 -0.054 0.000 2.461 379 S HA 0.067 4.537 4.470 -0.001 0.000 0.228 379 S C 1.098 175.750 174.600 0.087 0.000 1.005 379 S CA 0.280 58.502 58.200 0.037 0.000 0.942 379 S CB 0.140 63.378 63.200 0.063 0.000 0.776 379 S HN 0.242 nan 8.310 nan 0.000 0.514 380 L N 0.935 122.200 121.223 0.069 0.000 3.084 380 L HA 0.473 4.812 4.340 -0.001 0.000 0.238 380 L C 1.167 178.140 176.870 0.171 0.000 1.327 380 L CA -0.104 54.820 54.840 0.140 0.000 1.094 380 L CB 0.395 42.548 42.059 0.157 0.000 1.477 380 L HN 0.336 nan 8.230 nan 0.000 0.514 381 G N -1.391 107.476 108.800 0.112 0.000 2.551 381 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.186 381 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.186 381 G C 0.558 175.489 174.900 0.051 0.000 1.002 381 G CA -0.347 44.823 45.100 0.117 0.000 0.723 381 G HN 0.513 nan 8.290 nan 0.000 0.481 382 G N 0.496 109.286 108.800 -0.017 0.000 2.485 382 G HA2 0.374 4.334 3.960 -0.001 0.000 0.260 382 G HA3 0.374 4.334 3.960 -0.001 0.000 0.260 382 G C 0.297 175.202 174.900 0.008 0.000 1.459 382 G CA 0.336 45.414 45.100 -0.037 0.000 1.060 382 G HN 0.896 nan 8.290 nan 0.000 0.546 383 N N -0.732 117.974 118.700 0.009 0.000 2.739 383 N HA 0.312 5.051 4.740 -0.001 0.000 0.266 383 N C -0.789 174.783 175.510 0.103 0.000 1.168 383 N CA -0.012 53.065 53.050 0.045 0.000 1.055 383 N CB 0.460 38.968 38.487 0.035 0.000 1.393 383 N HN 0.316 nan 8.380 nan 0.000 0.514 384 S N 1.933 117.694 115.700 0.101 0.000 2.603 384 S HA 0.292 4.761 4.470 -0.001 0.000 0.274 384 S C -1.222 173.437 174.600 0.099 0.000 1.168 384 S CA -0.938 57.340 58.200 0.129 0.000 0.963 384 S CB 0.582 63.846 63.200 0.106 0.000 1.078 384 S HN 0.582 nan 8.310 nan 0.000 0.477 385 K N 2.688 123.119 120.400 0.051 0.000 2.316 385 K HA 0.554 4.874 4.320 -0.001 0.000 0.289 385 K C -0.758 175.820 176.600 -0.037 0.000 1.070 385 K CA 0.279 56.458 56.287 -0.182 0.000 0.928 385 K CB 0.695 32.801 32.500 -0.657 0.000 1.039 385 K HN 0.505 nan 8.250 nan 0.000 0.480 386 T N 2.573 117.212 114.554 0.142 0.000 2.886 386 T HA 0.740 5.090 4.350 -0.001 0.000 0.292 386 T C -1.561 173.319 174.700 0.301 0.000 1.012 386 T CA -0.659 61.629 62.100 0.313 0.000 0.982 386 T CB 1.630 70.636 68.868 0.231 0.000 1.018 386 T HN 0.626 nan 8.240 nan 0.000 0.451 387 A N 3.382 126.270 122.820 0.113 0.000 2.393 387 A HA 0.841 5.160 4.320 -0.001 0.000 0.306 387 A C -0.682 176.579 177.584 -0.539 0.000 1.050 387 A CA -0.772 51.135 52.037 -0.217 0.000 0.724 387 A CB 1.490 20.140 19.000 -0.584 0.000 1.248 387 A HN 0.852 nan 8.150 nan 0.000 0.424 388 M N 3.535 122.763 119.600 -0.619 0.000 2.268 388 M HA 0.620 5.099 4.480 -0.001 0.000 0.344 388 M C -1.707 174.277 176.300 -0.528 0.000 1.106 388 M CA -0.560 54.135 55.300 -1.009 0.000 1.010 388 M CB 0.673 32.794 32.600 -0.797 0.000 1.649 388 M HN 0.593 nan 8.290 nan 0.000 0.443 389 I N 5.078 125.395 120.570 -0.421 0.000 2.388 389 I HA 0.347 4.516 4.170 -0.001 0.000 0.281 389 I C 0.167 176.218 176.117 -0.110 0.000 1.046 389 I CA -0.706 60.468 61.300 -0.210 0.000 1.187 389 I CB 1.109 39.033 38.000 -0.127 0.000 1.351 389 I HN 0.801 nan 8.210 nan 0.000 0.472 390 A N 5.795 128.523 122.820 -0.153 0.000 2.484 390 A HA 0.283 4.602 4.320 -0.001 0.000 0.268 390 A C 0.001 177.552 177.584 -0.056 0.000 1.114 390 A CA -0.075 51.922 52.037 -0.067 0.000 0.780 390 A CB -0.186 18.688 19.000 -0.210 0.000 1.061 390 A HN 0.783 nan 8.150 nan 0.000 0.505 391 C N 3.748 123.060 119.300 0.020 0.000 2.330 391 C HA 0.655 5.115 4.460 -0.001 0.000 0.344 391 C C 0.417 175.399 174.990 -0.013 0.000 1.273 391 C CA -0.405 58.611 59.018 -0.003 0.000 1.879 391 C CB -0.792 26.956 27.740 0.014 0.000 2.376 391 C HN 0.743 nan 8.230 nan 0.000 0.534 392 I N 0.765 121.311 120.570 -0.040 0.000 2.689 392 I HA 0.654 4.824 4.170 -0.001 0.000 0.299 392 I C -0.077 176.009 176.117 -0.051 0.000 1.059 392 I CA -0.210 61.063 61.300 -0.044 0.000 1.055 392 I CB 1.776 39.739 38.000 -0.062 0.000 1.243 392 I HN 0.507 nan 8.210 nan 0.000 0.425 393 S N 5.087 120.767 115.700 -0.034 0.000 2.545 393 S HA 0.463 4.933 4.470 -0.001 0.000 0.275 393 S C -1.466 173.109 174.600 -0.042 0.000 1.299 393 S CA -1.304 56.880 58.200 -0.027 0.000 1.048 393 S CB 0.893 64.100 63.200 0.011 0.000 0.938 393 S HN 0.689 nan 8.310 nan 0.000 0.496 394 P HA 0.038 nan 4.420 nan 0.000 0.242 394 P C 0.928 178.236 177.300 0.013 0.000 1.197 394 P CA 0.763 63.756 63.100 -0.178 0.000 0.765 394 P CB -0.166 31.201 31.700 -0.556 0.000 0.936 395 T N -6.150 108.467 114.554 0.104 0.000 2.955 395 T HA 0.101 4.451 4.350 -0.001 0.000 0.251 395 T C 0.598 175.380 174.700 0.137 0.000 1.002 395 T CA -0.043 62.159 62.100 0.169 0.000 0.970 395 T CB -0.313 68.678 68.868 0.204 0.000 1.091 395 T HN -0.156 nan 8.240 nan 0.000 0.495 396 D N 0.660 121.120 120.400 0.101 0.000 2.347 396 D HA 0.209 4.849 4.640 -0.001 0.000 0.235 396 D C 0.128 176.498 176.300 0.115 0.000 1.149 396 D CA -0.581 53.481 54.000 0.103 0.000 0.850 396 D CB 0.974 41.813 40.800 0.066 0.000 1.061 396 D HN 0.220 nan 8.370 nan 0.000 0.487 397 Y N 4.025 124.353 120.300 0.046 0.000 2.092 397 Y HA -0.203 4.346 4.550 -0.001 0.000 0.282 397 Y C 1.323 177.252 175.900 0.047 0.000 1.126 397 Y CA 1.892 60.021 58.100 0.050 0.000 1.111 397 Y CB 0.275 38.765 38.460 0.050 0.000 0.987 397 Y HN 0.362 nan 8.280 nan 0.000 0.489 398 D N -0.331 120.208 120.400 0.232 0.000 2.117 398 D HA -0.155 4.485 4.640 -0.001 0.000 0.198 398 D C 1.887 178.188 176.300 0.001 0.000 0.982 398 D CA 1.306 55.371 54.000 0.110 0.000 0.828 398 D CB -0.341 40.561 40.800 0.169 0.000 0.967 398 D HN 0.254 nan 8.370 nan 0.000 0.464 399 E N 0.156 120.374 120.200 0.029 0.000 2.130 399 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 399 E C 2.082 178.672 176.600 -0.016 0.000 0.998 399 E CA 1.068 57.478 56.400 0.016 0.000 0.806 399 E CB -0.464 29.253 29.700 0.029 0.000 0.738 399 E HN 0.274 nan 8.360 nan 0.000 0.459 400 T N 1.098 115.614 114.554 -0.063 0.000 2.851 400 T HA -0.068 4.281 4.350 -0.001 0.000 0.262 400 T C 1.821 176.430 174.700 -0.151 0.000 1.043 400 T CA 0.581 62.624 62.100 -0.094 0.000 1.140 400 T CB -0.190 68.622 68.868 -0.094 0.000 0.872 400 T HN 0.047 nan 8.240 nan 0.000 0.446 401 L N 1.359 122.440 121.223 -0.236 0.000 2.081 401 L HA -0.098 4.241 4.340 -0.001 0.000 0.212 401 L C 2.343 179.135 176.870 -0.131 0.000 1.080 401 L CA 1.707 56.420 54.840 -0.212 0.000 0.754 401 L CB -0.783 41.108 42.059 -0.282 0.000 0.893 401 L HN 0.117 nan 8.230 nan 0.000 0.433 402 S N -1.238 114.403 115.700 -0.098 0.000 2.338 402 S HA -0.168 4.301 4.470 -0.001 0.000 0.218 402 S C 1.776 176.334 174.600 -0.070 0.000 1.032 402 S CA 1.639 59.776 58.200 -0.105 0.000 0.999 402 S CB -0.673 62.508 63.200 -0.032 0.000 0.905 402 S HN 0.581 nan 8.310 nan 0.000 0.439 403 T N 3.475 118.063 114.554 0.056 0.000 2.624 403 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 403 T C 1.771 176.446 174.700 -0.040 0.000 1.041 403 T CA 1.404 63.601 62.100 0.162 0.000 1.159 403 T CB -0.723 68.228 68.868 0.138 0.000 0.863 403 T HN 0.207 nan 8.240 nan 0.000 0.434 404 L N 0.297 121.401 121.223 -0.198 0.000 1.989 404 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 404 L C 3.055 179.726 176.870 -0.331 0.000 1.071 404 L CA 1.329 55.913 54.840 -0.425 0.000 0.749 404 L CB -0.506 41.059 42.059 -0.823 0.000 0.890 404 L HN 0.117 nan 8.230 nan 0.000 0.431 405 R N -0.456 119.914 120.500 -0.216 0.000 2.103 405 R HA -0.215 4.125 4.340 -0.001 0.000 0.242 405 R C 2.121 178.395 176.300 -0.044 0.000 1.142 405 R CA 1.762 57.819 56.100 -0.072 0.000 0.960 405 R CB -1.105 29.106 30.300 -0.147 0.000 0.858 405 R HN 0.462 nan 8.270 nan 0.000 0.439 406 Y N 0.439 120.707 120.300 -0.053 0.000 2.089 406 Y HA -0.239 4.310 4.550 -0.001 0.000 0.282 406 Y C 2.647 178.497 175.900 -0.084 0.000 1.139 406 Y CA 0.899 58.938 58.100 -0.101 0.000 1.123 406 Y CB -0.381 37.923 38.460 -0.261 0.000 0.980 406 Y HN 0.148 nan 8.280 nan 0.000 0.493 407 A N 0.212 123.065 122.820 0.055 0.000 1.903 407 A HA -0.350 3.969 4.320 -0.001 0.000 0.219 407 A C 1.779 179.517 177.584 0.256 0.000 1.191 407 A CA 2.408 54.465 52.037 0.033 0.000 0.638 407 A CB -1.062 17.804 19.000 -0.223 0.000 0.823 407 A HN 0.548 nan 8.150 nan 0.000 0.451 408 D N -1.177 119.404 120.400 0.302 0.000 2.104 408 D HA -0.225 4.415 4.640 -0.001 0.000 0.194 408 D C 2.123 178.534 176.300 0.185 0.000 0.994 408 D CA 1.756 55.930 54.000 0.290 0.000 0.830 408 D CB -0.265 40.723 40.800 0.313 0.000 0.959 408 D HN 0.623 nan 8.370 nan 0.000 0.452 409 Q N -0.751 119.148 119.800 0.165 0.000 2.224 409 Q HA -0.055 4.284 4.340 -0.001 0.000 0.203 409 Q C 1.769 177.841 176.000 0.121 0.000 0.970 409 Q CA 1.442 57.328 55.803 0.138 0.000 0.865 409 Q CB -0.160 28.681 28.738 0.172 0.000 0.922 409 Q HN 0.317 nan 8.270 nan 0.000 0.445 410 A N 0.052 122.947 122.820 0.124 0.000 2.072 410 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 410 A C 1.757 179.398 177.584 0.096 0.000 1.156 410 A CA 0.734 52.830 52.037 0.099 0.000 0.701 410 A CB -0.088 18.962 19.000 0.082 0.000 0.816 410 A HN 0.262 nan 8.150 nan 0.000 0.458 411 K N -0.288 120.178 120.400 0.111 0.000 2.152 411 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 411 K C 2.028 178.670 176.600 0.071 0.000 1.048 411 K CA 1.497 57.841 56.287 0.094 0.000 0.933 411 K CB -0.115 32.441 32.500 0.094 0.000 0.721 411 K HN 0.298 nan 8.250 nan 0.000 0.447 412 R N 0.493 121.035 120.500 0.069 0.000 2.189 412 R HA 0.081 4.421 4.340 -0.001 0.000 0.218 412 R C 0.197 176.531 176.300 0.057 0.000 1.074 412 R CA 0.374 56.508 56.100 0.056 0.000 0.991 412 R CB -0.165 30.167 30.300 0.052 0.000 0.883 412 R HN 0.113 nan 8.270 nan 0.000 0.457 413 I N 1.367 121.977 120.570 0.068 0.000 2.710 413 I HA -0.056 4.114 4.170 -0.001 0.000 0.286 413 I C 0.321 176.480 176.117 0.070 0.000 1.181 413 I CA 0.643 61.986 61.300 0.071 0.000 1.430 413 I CB 0.450 38.502 38.000 0.088 0.000 1.367 413 I HN 0.011 nan 8.210 nan 0.000 0.577 414 R N 3.694 124.234 120.500 0.067 0.000 2.534 414 R HA 0.452 4.791 4.340 -0.001 0.000 0.301 414 R C -0.435 175.906 176.300 0.068 0.000 0.961 414 R CA -0.636 55.502 56.100 0.062 0.000 0.871 414 R CB 2.071 32.401 30.300 0.050 0.000 1.170 414 R HN 0.740 nan 8.270 nan 0.000 0.446 415 T N -0.672 113.922 114.554 0.067 0.000 2.936 415 T HA 0.391 4.741 4.350 -0.001 0.000 0.282 415 T C 0.463 175.196 174.700 0.056 0.000 1.003 415 T CA -0.933 61.208 62.100 0.067 0.000 1.005 415 T CB 1.596 70.508 68.868 0.074 0.000 1.097 415 T HN 0.216 nan 8.240 nan 0.000 0.532 416 R N 0.852 121.380 120.500 0.048 0.000 3.220 416 R HA 0.513 4.852 4.340 -0.001 0.000 0.324 416 R C -0.275 176.041 176.300 0.026 0.000 1.283 416 R CA -0.592 55.528 56.100 0.033 0.000 1.387 416 R CB -0.346 29.967 30.300 0.022 0.000 1.413 416 R HN 0.862 nan 8.270 nan 0.000 0.610 417 A N 1.268 124.122 122.820 0.056 0.000 2.409 417 A HA 0.480 4.800 4.320 -0.001 0.000 0.267 417 A C 0.363 177.905 177.584 -0.071 0.000 1.127 417 A CA -0.277 51.802 52.037 0.070 0.000 0.795 417 A CB 0.456 19.591 19.000 0.224 0.000 1.061 417 A HN 0.212 nan 8.150 nan 0.000 0.502 418 V N 1.728 121.482 119.914 -0.267 0.000 3.624 418 V HA 0.705 4.824 4.120 -0.001 0.000 0.297 418 V C -0.126 175.506 176.094 -0.771 0.000 1.319 418 V CA -0.739 61.322 62.300 -0.398 0.000 0.990 418 V CB 1.202 32.899 31.823 -0.210 0.000 1.247 418 V HN 0.567 nan 8.190 nan 0.000 0.476 419 V N 1.076 120.678 119.914 -0.519 0.000 2.656 419 V HA 0.477 4.597 4.120 -0.001 0.000 0.307 419 V C -0.616 175.308 176.094 -0.284 0.000 1.051 419 V CA -0.677 61.343 62.300 -0.467 0.000 0.893 419 V CB 1.685 33.306 31.823 -0.336 0.000 0.999 419 V HN 0.851 nan 8.190 nan 0.000 0.426 420 N N 3.095 121.633 118.700 -0.270 0.000 2.476 420 N HA 0.623 5.362 4.740 -0.001 0.000 0.275 420 N C -0.705 174.726 175.510 -0.133 0.000 1.190 420 N CA -0.508 52.427 53.050 -0.192 0.000 0.977 420 N CB 1.861 40.210 38.487 -0.230 0.000 1.200 420 N HN 0.692 nan 8.380 nan 0.000 0.515 421 Q N 0.219 119.961 119.800 -0.096 0.000 2.438 421 Q HA 0.506 4.846 4.340 -0.001 0.000 0.272 421 Q C -1.937 174.026 176.000 -0.062 0.000 0.994 421 Q CA -0.662 55.094 55.803 -0.079 0.000 0.887 421 Q CB 1.064 29.755 28.738 -0.079 0.000 1.432 421 Q HN 0.421 nan 8.270 nan 0.000 0.392 422 V N 0.000 119.881 119.914 -0.055 0.000 2.409 422 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 422 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 422 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 422 V HN 0.000 nan 8.190 nan 0.000 0.556