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 1wyu_1_G DATA FIRST_RESID 1 DATA SEQUENCE MDYTPHTEEE IREMLRRVGA ASLEDLFAHL PKEILSPPID LPEPLPEWKV DATA SEQUENCE LEELRRLAAQ NLPAHKAFLG GGVRSHHVPP VVQALAARGE FLTAYTPYQP DATA SEQUENCE EVSQGVLQAT FEYQTMIAEL AGLEIANASM YDGATALAEG VLLALRETGR DATA SEQUENCE MGVLVSQGVH PEYRAVLRAY LEAVGAKLLT LPLEGGRTPL PEVGEEVGAV DATA SEQUENCE VVQNPNFLGA LEDLGPFAEA AHGAGALFVA VADPLSLGVL KPPGAYGADI DATA SEQUENCE AVGDGQSLGL PMGFGGPHFG FLATKKAFVR QLPGRLVSET VDVEGRRGFI DATA SEQUENCE LTLQAREQYI RRAKAKSNIT TNAQLTALMG AMYLAALGPE GLREVALKSV DATA SEQUENCE EMAHKLHALL LEVPGVRPFT PKPFFNEFAL ALPKDPEAVR RALAERGFHG DATA SEQUENCE ATPVPREYGE NLALFAATEL HEEEDLLALR EALKEVL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.154 176.300 -0.243 0.000 1.140 1 M CA 0.000 55.196 55.300 -0.174 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.190 0.000 1.302 2 D N 0.075 120.272 120.400 -0.340 0.000 2.768 2 D HA 0.383 5.023 4.640 0.000 0.000 0.327 2 D C -0.984 174.981 176.300 -0.558 0.000 1.302 2 D CA -0.420 53.341 54.000 -0.398 0.000 0.897 2 D CB 0.864 41.589 40.800 -0.125 0.000 1.420 2 D HN 0.616 nan 8.370 nan 0.000 0.494 3 Y N -0.254 120.062 120.300 0.027 0.000 2.584 3 Y HA 0.195 4.745 4.550 0.000 0.000 0.254 3 Y C 0.883 176.816 175.900 0.055 0.000 1.177 3 Y CA -0.319 57.801 58.100 0.034 0.000 1.216 3 Y CB 0.595 39.071 38.460 0.027 0.000 1.172 3 Y HN 0.357 nan 8.280 nan 0.000 0.529 4 T N -0.775 113.875 114.554 0.160 0.000 2.851 4 T HA 0.142 4.492 4.350 0.000 0.000 0.298 4 T C -1.163 173.647 174.700 0.184 0.000 0.977 4 T CA -1.520 60.707 62.100 0.212 0.000 1.126 4 T CB 1.614 70.607 68.868 0.209 0.000 0.916 4 T HN 0.083 nan 8.240 nan 0.000 0.529 5 P HA -0.005 nan 4.420 nan 0.000 0.227 5 P C -0.065 177.234 177.300 -0.002 0.000 1.161 5 P CA 0.348 63.458 63.100 0.017 0.000 0.788 5 P CB -0.168 31.483 31.700 -0.082 0.000 0.822 6 H N 1.445 120.528 119.070 0.021 0.000 3.125 6 H HA 0.130 4.686 4.556 0.000 0.000 0.310 6 H C 1.117 176.452 175.328 0.012 0.000 0.980 6 H CA 0.596 56.654 56.048 0.016 0.000 1.422 6 H CB -0.315 29.458 29.762 0.018 0.000 1.432 6 H HN 0.139 nan 8.280 nan 0.000 0.577 7 T N 0.166 114.782 114.554 0.104 0.000 2.902 7 T HA 0.129 4.479 4.350 0.000 0.000 0.280 7 T C 1.245 175.987 174.700 0.070 0.000 0.992 7 T CA -1.088 61.051 62.100 0.064 0.000 1.015 7 T CB 1.410 70.298 68.868 0.034 0.000 1.044 7 T HN 0.508 nan 8.240 nan 0.000 0.520 8 E N 1.046 121.274 120.200 0.046 0.000 2.085 8 E HA -0.172 4.178 4.350 0.000 0.000 0.194 8 E C 2.238 178.860 176.600 0.036 0.000 0.994 8 E CA 1.578 58.001 56.400 0.038 0.000 0.801 8 E CB -0.202 29.513 29.700 0.025 0.000 0.743 8 E HN 0.890 nan 8.360 nan 0.000 0.453 9 E N 1.051 121.270 120.200 0.031 0.000 2.110 9 E HA -0.199 4.151 4.350 0.000 0.000 0.193 9 E C 1.740 178.359 176.600 0.033 0.000 0.988 9 E CA 1.004 57.419 56.400 0.026 0.000 0.804 9 E CB -0.442 29.269 29.700 0.019 0.000 0.745 9 E HN 0.420 nan 8.360 nan 0.000 0.458 10 E N 0.818 121.045 120.200 0.045 0.000 2.107 10 E HA -0.034 4.316 4.350 0.000 0.000 0.191 10 E C 2.377 179.027 176.600 0.083 0.000 0.982 10 E CA 0.764 57.198 56.400 0.057 0.000 0.809 10 E CB -0.149 29.584 29.700 0.055 0.000 0.756 10 E HN 0.269 nan 8.360 nan 0.000 0.459 11 I N 1.578 122.203 120.570 0.092 0.000 2.226 11 I HA -0.296 3.874 4.170 0.000 0.000 0.245 11 I C 2.775 178.915 176.117 0.038 0.000 1.100 11 I CA 1.337 62.678 61.300 0.069 0.000 1.374 11 I CB -0.325 37.700 38.000 0.043 0.000 1.057 11 I HN 0.096 nan 8.210 nan 0.000 0.413 12 R N 1.278 121.797 120.500 0.032 0.000 2.096 12 R HA -0.209 4.131 4.340 0.000 0.000 0.235 12 R C 2.048 178.359 176.300 0.018 0.000 1.127 12 R CA 1.824 57.936 56.100 0.020 0.000 0.968 12 R CB -0.596 29.715 30.300 0.017 0.000 0.861 12 R HN 0.399 nan 8.270 nan 0.000 0.440 13 E N 0.772 120.986 120.200 0.023 0.000 2.072 13 E HA -0.165 4.185 4.350 0.000 0.000 0.191 13 E C 2.084 178.695 176.600 0.018 0.000 0.985 13 E CA 1.432 57.843 56.400 0.018 0.000 0.801 13 E CB -0.023 29.689 29.700 0.019 0.000 0.750 13 E HN 0.453 nan 8.360 nan 0.000 0.452 14 M N 0.092 119.709 119.600 0.029 0.000 2.175 14 M HA -0.162 4.318 4.480 0.000 0.000 0.264 14 M C 2.240 178.546 176.300 0.009 0.000 1.063 14 M CA 0.766 56.082 55.300 0.027 0.000 1.119 14 M CB -0.120 32.512 32.600 0.053 0.000 1.377 14 M HN 0.171 nan 8.290 nan 0.000 0.415 15 L N 0.409 121.636 121.223 0.007 0.000 2.042 15 L HA -0.179 4.161 4.340 0.000 0.000 0.210 15 L C 2.493 179.359 176.870 -0.006 0.000 1.076 15 L CA 1.899 56.737 54.840 -0.004 0.000 0.749 15 L CB -0.799 41.260 42.059 0.001 0.000 0.893 15 L HN 0.223 nan 8.230 nan 0.000 0.432 16 R N -1.257 119.243 120.500 -0.001 0.000 2.081 16 R HA -0.178 4.162 4.340 0.000 0.000 0.235 16 R C 2.283 178.579 176.300 -0.006 0.000 1.131 16 R CA 1.154 57.253 56.100 -0.003 0.000 0.960 16 R CB -0.317 29.983 30.300 0.001 0.000 0.856 16 R HN 0.138 nan 8.270 nan 0.000 0.436 17 R N 1.121 121.618 120.500 -0.005 0.000 2.148 17 R HA -0.083 4.257 4.340 0.000 0.000 0.227 17 R C 1.771 178.062 176.300 -0.015 0.000 1.103 17 R CA 1.289 57.385 56.100 -0.007 0.000 0.983 17 R CB -0.193 30.105 30.300 -0.003 0.000 0.874 17 R HN 0.262 nan 8.270 nan 0.000 0.451 18 V N -3.167 116.735 119.914 -0.020 0.000 3.596 18 V HA 0.427 4.547 4.120 0.000 0.000 0.289 18 V C 1.002 177.073 176.094 -0.038 0.000 1.336 18 V CA 0.282 62.562 62.300 -0.033 0.000 1.137 18 V CB -0.240 31.558 31.823 -0.043 0.000 0.966 18 V HN 0.331 nan 8.190 nan 0.000 0.428 19 G N 0.169 108.952 108.800 -0.028 0.000 2.198 19 G HA2 -0.051 3.909 3.960 0.000 0.000 0.260 19 G HA3 -0.051 3.909 3.960 0.000 0.000 0.260 19 G C 0.232 175.115 174.900 -0.029 0.000 1.025 19 G CA 0.388 45.472 45.100 -0.027 0.000 0.769 19 G HN 1.690 nan 8.290 nan 0.000 0.507 20 A N -0.804 121.999 122.820 -0.028 0.000 2.312 20 A HA 0.939 5.259 4.320 0.000 0.000 0.326 20 A C 1.155 178.734 177.584 -0.010 0.000 1.172 20 A CA 0.546 52.568 52.037 -0.025 0.000 0.821 20 A CB 1.423 20.400 19.000 -0.038 0.000 1.166 20 A HN 1.621 nan 8.150 nan 0.000 0.493 21 A N 1.322 124.142 122.820 -0.001 0.000 2.072 21 A HA 0.453 4.773 4.320 0.000 0.000 0.216 21 A C 1.072 178.663 177.584 0.012 0.000 1.156 21 A CA 1.419 53.460 52.037 0.006 0.000 0.701 21 A CB -0.396 18.610 19.000 0.010 0.000 0.816 21 A HN 2.006 nan 8.150 nan 0.000 0.458 22 S N -3.206 112.504 115.700 0.017 0.000 2.655 22 S HA 0.458 4.928 4.470 0.000 0.000 0.266 22 S C 0.370 174.992 174.600 0.038 0.000 1.149 22 S CA -0.286 57.930 58.200 0.026 0.000 0.818 22 S CB -0.108 63.112 63.200 0.033 0.000 1.130 22 S HN 0.045 nan 8.310 nan 0.000 0.476 23 L N 0.942 122.197 121.223 0.053 0.000 2.056 23 L HA 0.017 4.357 4.340 0.000 0.000 0.207 23 L C 2.850 179.834 176.870 0.191 0.000 1.078 23 L CA 1.978 56.873 54.840 0.091 0.000 0.749 23 L CB -0.530 41.581 42.059 0.087 0.000 0.901 23 L HN 0.953 nan 8.230 nan 0.000 0.433 24 E N 0.439 120.736 120.200 0.163 0.000 2.153 24 E HA -0.301 4.049 4.350 0.000 0.000 0.194 24 E C 1.595 178.330 176.600 0.225 0.000 0.988 24 E CA 1.496 58.020 56.400 0.207 0.000 0.811 24 E CB 0.061 29.821 29.700 0.099 0.000 0.746 24 E HN 0.379 nan 8.360 nan 0.000 0.466 25 D N -0.141 120.334 120.400 0.125 0.000 2.310 25 D HA -0.108 4.532 4.640 0.000 0.000 0.212 25 D C 1.817 178.151 176.300 0.057 0.000 0.965 25 D CA 0.542 54.593 54.000 0.085 0.000 0.879 25 D CB 0.001 40.825 40.800 0.041 0.000 0.921 25 D HN 0.250 nan 8.370 nan 0.000 0.510 26 L N -0.931 120.290 121.223 -0.004 0.000 2.275 26 L HA -0.052 4.288 4.340 0.000 0.000 0.215 26 L C 1.089 177.782 176.870 -0.296 0.000 1.119 26 L CA 0.554 55.259 54.840 -0.224 0.000 0.790 26 L CB -0.235 41.562 42.059 -0.436 0.000 0.919 26 L HN 0.075 nan 8.230 nan 0.000 0.443 27 F N -1.200 118.816 119.950 0.110 0.000 2.678 27 F HA 0.278 4.805 4.527 0.000 0.000 0.305 27 F C 2.185 178.010 175.800 0.042 0.000 1.090 27 F CA 0.205 58.242 58.000 0.062 0.000 1.272 27 F CB -0.373 38.623 39.000 -0.007 0.000 1.060 27 F HN -0.098 nan 8.300 nan 0.000 0.576 28 A N 0.466 123.429 122.820 0.239 0.000 2.084 28 A HA -0.240 4.080 4.320 0.000 0.000 0.221 28 A C 1.972 179.650 177.584 0.156 0.000 1.161 28 A CA 2.020 54.154 52.037 0.162 0.000 0.653 28 A CB -1.104 17.969 19.000 0.121 0.000 0.802 28 A HN 0.595 nan 8.150 nan 0.000 0.457 29 H N -0.922 118.167 119.070 0.033 0.000 2.547 29 H HA 0.312 4.868 4.556 0.000 0.000 0.266 29 H C 0.366 175.715 175.328 0.035 0.000 0.988 29 H CA -0.149 55.912 56.048 0.021 0.000 1.147 29 H CB -0.808 28.953 29.762 -0.001 0.000 1.365 29 H HN 0.363 nan 8.280 nan 0.000 0.589 30 L N 2.840 123.911 121.223 -0.254 0.000 2.399 30 L HA 0.284 4.624 4.340 0.000 0.000 0.266 30 L C -1.859 174.973 176.870 -0.063 0.000 1.114 30 L CA -2.063 52.660 54.840 -0.194 0.000 0.804 30 L CB 0.737 42.710 42.059 -0.144 0.000 1.146 30 L HN 0.015 nan 8.230 nan 0.000 0.451 31 P HA -0.010 nan 4.420 nan 0.000 0.261 31 P C 0.076 177.366 177.300 -0.017 0.000 1.203 31 P CA -0.250 62.838 63.100 -0.020 0.000 0.767 31 P CB 0.368 32.057 31.700 -0.018 0.000 0.785 32 K N 4.630 125.026 120.400 -0.007 0.000 2.127 32 K HA -0.206 4.114 4.320 0.000 0.000 0.208 32 K C 1.172 177.765 176.600 -0.012 0.000 1.047 32 K CA 1.646 57.930 56.287 -0.005 0.000 0.927 32 K CB -0.840 31.661 32.500 0.001 0.000 0.716 32 K HN 0.474 nan 8.250 nan 0.000 0.450 33 E N 1.704 121.897 120.200 -0.012 0.000 2.265 33 E HA -0.151 4.199 4.350 0.000 0.000 0.196 33 E C 2.183 178.771 176.600 -0.020 0.000 0.996 33 E CA 1.251 57.643 56.400 -0.014 0.000 0.832 33 E CB -0.631 29.062 29.700 -0.012 0.000 0.756 33 E HN 0.753 nan 8.360 nan 0.000 0.491 34 I N -2.183 118.372 120.570 -0.025 0.000 3.783 34 I HA 0.183 4.354 4.170 0.000 0.000 0.310 34 I C 0.862 176.952 176.117 -0.044 0.000 1.274 34 I CA -0.324 60.957 61.300 -0.032 0.000 1.294 34 I CB 0.059 38.040 38.000 -0.032 0.000 1.051 34 I HN -0.170 nan 8.210 nan 0.000 0.435 35 L N 1.697 122.895 121.223 -0.041 0.000 2.464 35 L HA 0.206 4.546 4.340 0.000 0.000 0.264 35 L C 0.980 177.816 176.870 -0.056 0.000 1.199 35 L CA -0.076 54.731 54.840 -0.055 0.000 0.818 35 L CB 0.773 42.810 42.059 -0.036 0.000 1.102 35 L HN 0.294 nan 8.230 nan 0.000 0.473 36 S N -0.096 115.560 115.700 -0.074 0.000 3.682 36 S HA -0.094 4.376 4.470 0.000 0.000 0.354 36 S C -1.954 172.612 174.600 -0.056 0.000 1.034 36 S CA -0.138 58.024 58.200 -0.064 0.000 1.084 36 S CB -1.780 61.393 63.200 -0.044 0.000 0.903 36 S HN 0.580 nan 8.310 nan 0.000 0.470 37 P HA 0.268 nan 4.420 nan 0.000 0.271 37 P C -2.452 174.820 177.300 -0.047 0.000 1.216 37 P CA -1.130 61.940 63.100 -0.050 0.000 0.771 37 P CB 0.036 31.704 31.700 -0.053 0.000 0.864 38 P HA 0.255 nan 4.420 nan 0.000 0.263 38 P C -0.197 177.083 177.300 -0.033 0.000 1.601 38 P CA 0.083 63.163 63.100 -0.034 0.000 1.161 38 P CB 0.014 31.698 31.700 -0.027 0.000 1.730 39 I N 2.621 123.168 120.570 -0.038 0.000 2.342 39 I HA 0.150 4.320 4.170 0.000 0.000 0.291 39 I C 0.641 176.739 176.117 -0.032 0.000 1.010 39 I CA -0.303 60.976 61.300 -0.036 0.000 1.308 39 I CB 0.838 38.812 38.000 -0.043 0.000 1.400 39 I HN 0.194 nan 8.210 nan 0.000 0.488 40 D N 8.155 128.539 120.400 -0.028 0.000 2.329 40 D HA 0.599 5.239 4.640 0.000 0.000 0.232 40 D C -1.089 175.196 176.300 -0.025 0.000 1.088 40 D CA -0.064 53.921 54.000 -0.025 0.000 0.835 40 D CB 0.719 41.506 40.800 -0.022 0.000 1.078 40 D HN 0.322 nan 8.370 nan 0.000 0.495 41 L N 4.081 125.288 121.223 -0.027 0.000 2.434 41 L HA 0.525 4.865 4.340 0.000 0.000 0.260 41 L C -1.963 174.890 176.870 -0.029 0.000 0.983 41 L CA -1.921 52.903 54.840 -0.027 0.000 0.820 41 L CB 2.200 44.242 42.059 -0.028 0.000 1.361 41 L HN 0.392 nan 8.230 nan 0.000 0.410 42 P HA 0.087 nan 4.420 nan 0.000 0.269 42 P C -0.783 176.494 177.300 -0.040 0.000 1.215 42 P CA -0.367 62.712 63.100 -0.034 0.000 0.780 42 P CB 0.577 32.255 31.700 -0.036 0.000 0.898 43 E N 2.517 122.692 120.200 -0.042 0.000 2.413 43 E HA 0.089 4.439 4.350 0.000 0.000 0.263 43 E C -1.626 174.938 176.600 -0.060 0.000 1.015 43 E CA -1.180 55.193 56.400 -0.046 0.000 0.916 43 E CB -0.564 29.110 29.700 -0.043 0.000 0.947 43 E HN 0.429 nan 8.360 nan 0.000 0.440 44 P HA 0.054 nan 4.420 nan 0.000 0.266 44 P C -0.492 176.743 177.300 -0.108 0.000 1.193 44 P CA 0.338 63.391 63.100 -0.078 0.000 0.770 44 P CB 0.586 32.243 31.700 -0.072 0.000 0.836 45 L N 3.016 124.156 121.223 -0.139 0.000 2.388 45 L HA 0.492 4.832 4.340 0.000 0.000 0.264 45 L C -2.198 174.518 176.870 -0.257 0.000 0.998 45 L CA -2.422 52.289 54.840 -0.215 0.000 0.817 45 L CB 2.434 44.352 42.059 -0.235 0.000 1.338 45 L HN 0.282 nan 8.230 nan 0.000 0.414 46 P HA 0.083 nan 4.420 nan 0.000 0.274 46 P C 0.088 177.150 177.300 -0.398 0.000 1.237 46 P CA -0.429 62.460 63.100 -0.351 0.000 0.793 46 P CB 0.755 32.231 31.700 -0.373 0.000 0.977 47 E N 2.143 122.237 120.200 -0.176 0.000 2.114 47 E HA -0.226 4.124 4.350 0.000 0.000 0.199 47 E C 1.708 178.280 176.600 -0.046 0.000 1.008 47 E CA 1.388 57.748 56.400 -0.067 0.000 0.810 47 E CB -0.964 28.766 29.700 0.051 0.000 0.739 47 E HN 0.657 nan 8.360 nan 0.000 0.456 48 W N 1.819 123.124 121.300 0.009 0.000 2.425 48 W HA 0.039 4.699 4.660 0.000 0.000 0.277 48 W C 1.644 178.166 176.519 0.005 0.000 1.231 48 W CA 0.908 58.258 57.345 0.008 0.000 1.248 48 W CB -0.445 29.017 29.460 0.005 0.000 1.117 48 W HN 0.012 nan 8.180 nan 0.000 0.568 49 K N 1.551 121.468 120.400 -0.805 0.000 2.137 49 K HA -0.014 4.306 4.320 0.000 0.000 0.202 49 K C 1.986 178.413 176.600 -0.287 0.000 1.052 49 K CA 1.464 57.321 56.287 -0.717 0.000 0.961 49 K CB -0.696 31.137 32.500 -1.110 0.000 0.741 49 K HN 0.026 nan 8.250 nan 0.000 0.452 50 V N 1.178 120.946 119.914 -0.243 0.000 2.343 50 V HA -0.223 3.897 4.120 0.000 0.000 0.247 50 V C 2.241 178.305 176.094 -0.051 0.000 1.051 50 V CA 1.653 63.880 62.300 -0.121 0.000 1.036 50 V CB -0.390 31.381 31.823 -0.086 0.000 0.654 50 V HN 0.263 nan 8.190 nan 0.000 0.451 51 L N -0.290 120.925 121.223 -0.014 0.000 2.083 51 L HA -0.208 4.132 4.340 0.000 0.000 0.209 51 L C 2.600 179.494 176.870 0.041 0.000 1.083 51 L CA 1.897 56.757 54.840 0.032 0.000 0.752 51 L CB -0.510 41.595 42.059 0.076 0.000 0.899 51 L HN 0.427 nan 8.230 nan 0.000 0.433 52 E N -0.065 120.171 120.200 0.060 0.000 2.077 52 E HA -0.235 4.115 4.350 0.000 0.000 0.193 52 E C 2.016 178.633 176.600 0.028 0.000 0.989 52 E CA 1.074 57.519 56.400 0.074 0.000 0.800 52 E CB 0.217 29.996 29.700 0.131 0.000 0.746 52 E HN 0.375 nan 8.360 nan 0.000 0.452 53 E N 0.389 120.585 120.200 -0.006 0.000 2.072 53 E HA -0.156 4.194 4.350 0.000 0.000 0.191 53 E C 2.157 178.750 176.600 -0.012 0.000 0.985 53 E CA 0.449 56.839 56.400 -0.017 0.000 0.801 53 E CB -0.137 29.539 29.700 -0.040 0.000 0.750 53 E HN 0.300 nan 8.360 nan 0.000 0.452 54 L N 0.701 121.919 121.223 -0.010 0.000 2.046 54 L HA -0.133 4.207 4.340 0.000 0.000 0.208 54 L C 2.368 179.235 176.870 -0.004 0.000 1.077 54 L CA 1.464 56.299 54.840 -0.009 0.000 0.747 54 L CB -0.915 41.142 42.059 -0.004 0.000 0.896 54 L HN 0.120 nan 8.230 nan 0.000 0.432 55 R N -0.714 119.790 120.500 0.008 0.000 2.115 55 R HA -0.157 4.183 4.340 0.000 0.000 0.230 55 R C 2.296 178.599 176.300 0.005 0.000 1.111 55 R CA 0.893 57.000 56.100 0.010 0.000 0.976 55 R CB -0.138 30.177 30.300 0.024 0.000 0.870 55 R HN 0.249 nan 8.270 nan 0.000 0.445 56 R N 0.795 121.299 120.500 0.005 0.000 2.075 56 R HA -0.049 4.291 4.340 0.000 0.000 0.232 56 R C 2.141 178.436 176.300 -0.008 0.000 1.126 56 R CA 1.098 57.200 56.100 0.002 0.000 0.963 56 R CB -0.127 30.175 30.300 0.003 0.000 0.858 56 R HN 0.145 nan 8.270 nan 0.000 0.435 57 L N -0.335 120.878 121.223 -0.016 0.000 2.056 57 L HA -0.065 4.275 4.340 0.000 0.000 0.207 57 L C 2.593 179.442 176.870 -0.035 0.000 1.078 57 L CA 1.201 56.024 54.840 -0.029 0.000 0.749 57 L CB -0.578 41.459 42.059 -0.036 0.000 0.901 57 L HN 0.307 nan 8.230 nan 0.000 0.433 58 A N 0.187 122.989 122.820 -0.029 0.000 1.933 58 A HA -0.159 4.161 4.320 0.000 0.000 0.218 58 A C 2.477 180.050 177.584 -0.019 0.000 1.175 58 A CA 1.645 53.664 52.037 -0.029 0.000 0.628 58 A CB -0.628 18.361 19.000 -0.018 0.000 0.814 58 A HN 0.404 nan 8.150 nan 0.000 0.444 59 A N -0.776 122.038 122.820 -0.010 0.000 2.067 59 A HA -0.151 4.169 4.320 0.000 0.000 0.219 59 A C 1.981 179.562 177.584 -0.005 0.000 1.158 59 A CA 1.400 53.434 52.037 -0.004 0.000 0.661 59 A CB -0.434 18.567 19.000 0.001 0.000 0.801 59 A HN 0.685 nan 8.150 nan 0.000 0.452 60 Q N 0.037 119.829 119.800 -0.013 0.000 2.378 60 Q HA 0.002 4.342 4.340 0.000 0.000 0.205 60 Q C -0.191 175.801 176.000 -0.013 0.000 0.954 60 Q CA 0.132 55.927 55.803 -0.014 0.000 0.901 60 Q CB 0.017 28.742 28.738 -0.021 0.000 0.981 60 Q HN 0.591 nan 8.270 nan 0.000 0.483 61 N N 0.761 119.450 118.700 -0.018 0.000 2.495 61 N HA 0.236 4.976 4.740 0.000 0.000 0.280 61 N C -0.999 174.531 175.510 0.033 0.000 1.168 61 N CA -0.459 52.587 53.050 -0.008 0.000 0.978 61 N CB 1.179 39.638 38.487 -0.047 0.000 1.191 61 N HN -0.013 nan 8.380 nan 0.000 0.497 62 L N 3.053 124.330 121.223 0.090 0.000 2.262 62 L HA 0.431 4.771 4.340 0.000 0.000 0.288 62 L C -2.184 174.837 176.870 0.251 0.000 1.035 62 L CA -1.749 53.175 54.840 0.140 0.000 0.820 62 L CB 0.554 42.684 42.059 0.118 0.000 1.204 62 L HN 0.396 nan 8.230 nan 0.000 0.424 63 P HA 0.015 nan 4.420 nan 0.000 0.265 63 P C -0.358 177.064 177.300 0.204 0.000 1.187 63 P CA -0.063 63.119 63.100 0.136 0.000 0.766 63 P CB 0.901 32.660 31.700 0.099 0.000 0.820 64 A N 1.718 124.565 122.820 0.044 0.000 2.415 64 A HA 0.047 4.367 4.320 0.000 0.000 0.248 64 A C 0.762 178.371 177.584 0.042 0.000 1.299 64 A CA -0.023 51.962 52.037 -0.087 0.000 0.899 64 A CB -1.120 17.703 19.000 -0.294 0.000 0.997 64 A HN 0.701 nan 8.150 nan 0.000 0.506 65 H N 1.367 120.445 119.070 0.013 0.000 3.004 65 H HA 0.186 4.742 4.556 0.000 0.000 0.316 65 H C 0.564 175.880 175.328 -0.019 0.000 1.014 65 H CA 1.230 57.272 56.048 -0.011 0.000 1.454 65 H CB 0.007 29.771 29.762 0.003 0.000 1.472 65 H HN 0.385 nan 8.280 nan 0.000 0.571 66 K N 1.320 121.377 120.400 -0.570 0.000 3.339 66 K HA -0.187 4.133 4.320 0.000 0.000 0.299 66 K C -0.081 176.409 176.600 -0.184 0.000 1.270 66 K CA 0.411 56.402 56.287 -0.493 0.000 0.875 66 K CB -1.633 30.620 32.500 -0.412 0.000 1.298 66 K HN 0.696 nan 8.250 nan 0.000 0.485 67 A N 0.028 122.777 122.820 -0.119 0.000 2.346 67 A HA 0.466 4.786 4.320 0.000 0.000 0.252 67 A C 0.454 177.957 177.584 -0.136 0.000 1.089 67 A CA 0.129 52.167 52.037 0.002 0.000 0.797 67 A CB 0.026 19.037 19.000 0.019 0.000 1.047 67 A HN 0.268 nan 8.150 nan 0.000 0.494 68 F N -0.040 120.007 119.950 0.162 0.000 2.647 68 F HA 0.275 4.802 4.527 0.000 0.000 0.300 68 F C 0.224 176.029 175.800 0.008 0.000 1.106 68 F CA -0.019 58.029 58.000 0.081 0.000 1.313 68 F CB -0.056 38.997 39.000 0.089 0.000 1.007 68 F HN 0.254 nan 8.300 nan 0.000 0.536 69 L N -0.189 121.095 121.223 0.101 0.000 2.397 69 L HA 0.526 4.866 4.340 0.000 0.000 0.271 69 L C 1.003 177.845 176.870 -0.046 0.000 1.148 69 L CA -0.104 54.729 54.840 -0.011 0.000 0.825 69 L CB 0.531 42.586 42.059 -0.007 0.000 1.117 69 L HN 0.229 nan 8.230 nan 0.000 0.456 70 G N -0.434 108.305 108.800 -0.101 0.000 3.264 70 G HA2 0.529 4.489 3.960 0.000 0.000 0.168 70 G HA3 0.529 4.489 3.960 0.000 0.000 0.168 70 G C 0.363 175.230 174.900 -0.054 0.000 1.145 70 G CA -0.206 44.843 45.100 -0.085 0.000 0.855 70 G HN 0.915 nan 8.290 nan 0.000 0.629 71 G N -1.796 106.963 108.800 -0.069 0.000 2.142 71 G HA2 0.322 4.282 3.960 0.000 0.000 0.225 71 G HA3 0.322 4.282 3.960 0.000 0.000 0.225 71 G C 1.377 176.455 174.900 0.297 0.000 1.015 71 G CA 1.071 46.227 45.100 0.093 0.000 0.716 71 G HN 2.489 nan 8.290 nan 0.000 0.508 72 G N -3.000 105.898 108.800 0.164 0.000 2.307 72 G HA2 0.076 4.036 3.960 0.000 0.000 0.210 72 G HA3 0.076 4.036 3.960 0.000 0.000 0.210 72 G C 0.246 175.175 174.900 0.048 0.000 1.005 72 G CA 0.359 45.539 45.100 0.134 0.000 0.634 72 G HN 1.613 nan 8.290 nan 0.000 0.496 73 V N 1.578 121.513 119.914 0.034 0.000 2.680 73 V HA 0.869 4.989 4.120 0.000 0.000 0.309 73 V C 0.165 176.253 176.094 -0.009 0.000 1.052 73 V CA -0.714 61.576 62.300 -0.017 0.000 0.908 73 V CB 1.728 33.539 31.823 -0.020 0.000 1.001 73 V HN 0.463 nan 8.190 nan 0.000 0.431 74 R N 1.502 121.991 120.500 -0.018 0.000 2.774 74 R HA 0.474 4.814 4.340 0.000 0.000 0.272 74 R C -0.733 175.464 176.300 -0.172 0.000 1.000 74 R CA -0.717 55.317 56.100 -0.110 0.000 0.906 74 R CB 2.021 32.210 30.300 -0.186 0.000 1.227 74 R HN 0.601 nan 8.270 nan 0.000 0.468 75 S N 1.772 117.327 115.700 -0.242 0.000 3.072 75 S HA 0.140 4.610 4.470 0.000 0.000 0.306 75 S C -0.368 174.056 174.600 -0.294 0.000 1.207 75 S CA -0.384 57.692 58.200 -0.208 0.000 1.008 75 S CB -0.425 62.643 63.200 -0.220 0.000 1.390 75 S HN 0.362 nan 8.310 nan 0.000 0.523 76 H N 2.042 121.087 119.070 -0.041 0.000 2.508 76 H HA 0.205 4.761 4.556 0.000 0.000 0.344 76 H C 0.060 175.428 175.328 0.066 0.000 1.192 76 H CA -0.458 55.589 56.048 -0.002 0.000 1.290 76 H CB 0.710 30.467 29.762 -0.009 0.000 1.571 76 H HN 0.649 nan 8.280 nan 0.000 0.555 77 H N 0.659 119.834 119.070 0.175 0.000 2.803 77 H HA 0.131 4.687 4.556 0.000 0.000 0.330 77 H C -0.853 174.571 175.328 0.160 0.000 1.057 77 H CA -0.116 56.023 56.048 0.152 0.000 1.458 77 H CB 0.132 29.982 29.762 0.147 0.000 1.470 77 H HN 0.110 nan 8.280 nan 0.000 0.560 78 V N 9.616 129.317 119.914 -0.354 0.000 2.304 78 V HA 0.220 4.340 4.120 0.000 0.000 0.269 78 V C -1.959 173.804 176.094 -0.551 0.000 1.036 78 V CA -1.634 60.491 62.300 -0.292 0.000 0.840 78 V CB 0.748 32.502 31.823 -0.115 0.000 1.036 78 V HN 0.845 nan 8.190 nan 0.000 0.466 79 P HA 0.158 nan 4.420 nan 0.000 0.271 79 P C -2.035 175.232 177.300 -0.056 0.000 1.233 79 P CA -1.368 61.611 63.100 -0.201 0.000 0.764 79 P CB 0.944 32.672 31.700 0.047 0.000 0.825 80 P HA -0.147 nan 4.420 nan 0.000 0.219 80 P C 1.517 178.834 177.300 0.029 0.000 1.146 80 P CA 0.692 63.803 63.100 0.018 0.000 0.808 80 P CB 0.082 31.809 31.700 0.044 0.000 0.779 81 V N -0.015 119.923 119.914 0.041 0.000 2.427 81 V HA -0.166 3.954 4.120 0.000 0.000 0.248 81 V C 2.450 178.564 176.094 0.033 0.000 1.051 81 V CA 1.592 63.915 62.300 0.038 0.000 1.048 81 V CB -0.785 31.061 31.823 0.038 0.000 0.666 81 V HN -0.096 nan 8.190 nan 0.000 0.456 82 V N 0.004 119.940 119.914 0.036 0.000 2.307 82 V HA -0.201 3.919 4.120 0.000 0.000 0.245 82 V C 2.645 178.750 176.094 0.019 0.000 1.045 82 V CA 2.062 64.382 62.300 0.034 0.000 1.024 82 V CB -0.724 31.144 31.823 0.075 0.000 0.651 82 V HN 0.519 nan 8.190 nan 0.000 0.449 83 Q N -0.157 119.653 119.800 0.017 0.000 2.170 83 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 83 Q C 2.374 178.389 176.000 0.025 0.000 0.976 83 Q CA 1.719 57.531 55.803 0.014 0.000 0.858 83 Q CB -0.630 28.112 28.738 0.007 0.000 0.907 83 Q HN 0.660 nan 8.270 nan 0.000 0.433 84 A N 0.730 123.568 122.820 0.030 0.000 1.898 84 A HA -0.106 4.214 4.320 0.000 0.000 0.216 84 A C 2.231 179.850 177.584 0.059 0.000 1.181 84 A CA 0.958 53.020 52.037 0.040 0.000 0.620 84 A CB -0.622 18.401 19.000 0.038 0.000 0.819 84 A HN 0.308 nan 8.150 nan 0.000 0.442 85 L N -0.858 120.402 121.223 0.060 0.000 2.056 85 L HA -0.128 4.212 4.340 0.000 0.000 0.207 85 L C 2.904 179.854 176.870 0.134 0.000 1.078 85 L CA 1.037 55.937 54.840 0.100 0.000 0.749 85 L CB -0.479 41.617 42.059 0.062 0.000 0.901 85 L HN 0.409 nan 8.230 nan 0.000 0.433 86 A N -0.233 122.610 122.820 0.039 0.000 2.168 86 A HA 0.119 4.439 4.320 0.000 0.000 0.215 86 A C 2.294 179.931 177.584 0.088 0.000 1.152 86 A CA 1.130 53.173 52.037 0.011 0.000 0.716 86 A CB -0.400 18.567 19.000 -0.055 0.000 0.794 86 A HN 0.367 nan 8.150 nan 0.000 0.465 87 A N -0.457 122.415 122.820 0.087 0.000 2.218 87 A HA 0.142 4.462 4.320 0.000 0.000 0.209 87 A C 1.049 178.686 177.584 0.088 0.000 1.168 87 A CA -0.331 51.749 52.037 0.072 0.000 0.804 87 A CB -0.108 18.920 19.000 0.047 0.000 0.834 87 A HN 0.319 nan 8.150 nan 0.000 0.482 88 R N 0.323 120.907 120.500 0.139 0.000 2.502 88 R HA 0.017 4.357 4.340 0.000 0.000 0.292 88 R C 1.511 177.838 176.300 0.045 0.000 0.998 88 R CA 0.554 56.707 56.100 0.088 0.000 1.056 88 R CB -0.105 30.257 30.300 0.104 0.000 0.939 88 R HN 0.327 nan 8.270 nan 0.000 0.411 89 G N 3.443 112.241 108.800 -0.003 0.000 2.505 89 G HA2 -0.341 3.619 3.960 0.000 0.000 0.220 89 G HA3 -0.341 3.619 3.960 0.000 0.000 0.220 89 G C 1.040 175.914 174.900 -0.044 0.000 1.145 89 G CA 0.824 45.914 45.100 -0.016 0.000 0.761 89 G HN 0.586 nan 8.290 nan 0.000 0.571 90 E N 0.036 120.157 120.200 -0.132 0.000 2.077 90 E HA -0.062 4.288 4.350 0.000 0.000 0.193 90 E C 2.117 178.620 176.600 -0.161 0.000 0.989 90 E CA 1.015 57.292 56.400 -0.205 0.000 0.800 90 E CB -0.321 29.159 29.700 -0.366 0.000 0.746 90 E HN 0.502 nan 8.360 nan 0.000 0.452 91 F N -0.175 119.761 119.950 -0.023 0.000 2.187 91 F HA 0.003 4.530 4.527 0.000 0.000 0.295 91 F C 2.029 177.808 175.800 -0.036 0.000 1.091 91 F CA 0.362 58.340 58.000 -0.036 0.000 1.308 91 F CB -0.647 38.329 39.000 -0.040 0.000 1.030 91 F HN 0.032 nan 8.300 nan 0.000 0.487 92 L N 0.024 121.344 121.223 0.162 0.000 2.056 92 L HA -0.132 4.208 4.340 0.000 0.000 0.207 92 L C 2.282 179.181 176.870 0.049 0.000 1.078 92 L CA 2.312 57.201 54.840 0.082 0.000 0.749 92 L CB -0.998 41.095 42.059 0.057 0.000 0.901 92 L HN 0.303 nan 8.230 nan 0.000 0.433 93 T N -3.154 111.422 114.554 0.036 0.000 3.092 93 T HA 0.519 4.869 4.350 0.000 0.000 0.258 93 T C 0.694 175.420 174.700 0.044 0.000 1.031 93 T CA 0.060 62.176 62.100 0.028 0.000 0.925 93 T CB -0.338 68.534 68.868 0.006 0.000 1.036 93 T HN 0.300 nan 8.240 nan 0.000 0.544 94 A N 1.034 123.883 122.820 0.048 0.000 2.332 94 A HA 0.602 4.922 4.320 0.000 0.000 0.258 94 A C -0.400 177.245 177.584 0.102 0.000 1.087 94 A CA -0.645 51.428 52.037 0.059 0.000 0.802 94 A CB 0.230 19.250 19.000 0.033 0.000 1.042 94 A HN 0.539 nan 8.150 nan 0.000 0.489 95 Y N 0.201 120.488 120.300 -0.022 0.000 2.565 95 Y HA 0.459 5.009 4.550 0.000 0.000 0.325 95 Y C 0.857 176.705 175.900 -0.086 0.000 1.221 95 Y CA -0.430 57.651 58.100 -0.031 0.000 1.316 95 Y CB 0.730 39.188 38.460 -0.004 0.000 1.404 95 Y HN 0.690 nan 8.280 nan 0.000 0.527 96 T N 5.895 119.723 114.554 -1.210 0.000 2.891 96 T HA 0.052 4.402 4.350 0.000 0.000 0.296 96 T C -2.410 171.877 174.700 -0.688 0.000 1.025 96 T CA -0.439 61.066 62.100 -0.993 0.000 1.149 96 T CB -0.084 67.969 68.868 -1.358 0.000 1.007 96 T HN 0.383 nan 8.240 nan 0.000 0.528 97 P HA 0.057 nan 4.420 nan 0.000 0.238 97 P C -0.207 176.981 177.300 -0.187 0.000 1.729 97 P CA -0.029 62.934 63.100 -0.228 0.000 1.055 97 P CB -0.198 31.424 31.700 -0.129 0.000 1.980 98 Y N -0.043 120.268 120.300 0.019 0.000 2.519 98 Y HA 0.074 4.624 4.550 0.000 0.000 0.287 98 Y C 1.668 177.583 175.900 0.025 0.000 1.128 98 Y CA 0.669 58.781 58.100 0.019 0.000 1.282 98 Y CB -0.003 38.474 38.460 0.029 0.000 1.027 98 Y HN 0.192 nan 8.280 nan 0.000 0.551 99 Q N 1.487 121.385 119.800 0.163 0.000 2.706 99 Q HA 0.220 4.560 4.340 0.000 0.000 0.250 99 Q C -1.778 174.265 176.000 0.071 0.000 1.120 99 Q CA -2.540 53.326 55.803 0.104 0.000 0.972 99 Q CB 0.653 29.445 28.738 0.090 0.000 1.173 99 Q HN 0.050 nan 8.270 nan 0.000 0.522 100 P HA -0.254 nan 4.420 nan 0.000 0.217 100 P C 0.126 177.453 177.300 0.046 0.000 1.151 100 P CA 1.372 64.506 63.100 0.057 0.000 0.849 100 P CB 0.609 32.345 31.700 0.059 0.000 0.787 101 E N -0.026 120.196 120.200 0.037 0.000 2.160 101 E HA -0.125 4.225 4.350 0.000 0.000 0.195 101 E C 1.836 178.450 176.600 0.024 0.000 0.991 101 E CA 1.607 58.023 56.400 0.027 0.000 0.810 101 E CB -0.748 28.964 29.700 0.020 0.000 0.742 101 E HN 0.343 nan 8.360 nan 0.000 0.466 102 V N -3.387 116.542 119.914 0.025 0.000 3.483 102 V HA 0.281 4.401 4.120 0.000 0.000 0.301 102 V C 0.752 176.854 176.094 0.013 0.000 1.389 102 V CA 0.018 62.327 62.300 0.016 0.000 1.101 102 V CB 0.714 32.545 31.823 0.014 0.000 0.971 102 V HN -0.008 nan 8.190 nan 0.000 0.434 103 S N 0.758 116.472 115.700 0.025 0.000 2.711 103 S HA 0.277 4.747 4.470 0.000 0.000 0.247 103 S C 1.188 175.812 174.600 0.040 0.000 1.079 103 S CA -0.388 57.825 58.200 0.021 0.000 1.050 103 S CB 0.441 63.651 63.200 0.015 0.000 0.885 103 S HN 0.445 nan 8.310 nan 0.000 0.498 104 Q N 1.165 120.996 119.800 0.052 0.000 2.291 104 Q HA -0.013 4.327 4.340 0.000 0.000 0.205 104 Q C 2.116 178.158 176.000 0.071 0.000 0.970 104 Q CA 1.284 57.141 55.803 0.090 0.000 0.876 104 Q CB -0.614 28.184 28.738 0.101 0.000 0.935 104 Q HN 0.648 nan 8.270 nan 0.000 0.455 105 G N 0.246 109.075 108.800 0.048 0.000 2.453 105 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 105 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 105 G C 1.589 176.587 174.900 0.163 0.000 1.201 105 G CA 0.966 46.112 45.100 0.076 0.000 0.784 105 G HN 0.283 nan 8.290 nan 0.000 0.545 106 V N 0.643 120.640 119.914 0.139 0.000 2.358 106 V HA -0.064 4.056 4.120 0.000 0.000 0.246 106 V C 2.851 178.962 176.094 0.029 0.000 1.047 106 V CA 0.941 63.318 62.300 0.128 0.000 1.035 106 V CB -0.342 31.526 31.823 0.074 0.000 0.658 106 V HN 0.181 nan 8.190 nan 0.000 0.452 107 L N -0.118 121.118 121.223 0.022 0.000 2.012 107 L HA -0.214 4.126 4.340 0.000 0.000 0.210 107 L C 2.490 179.298 176.870 -0.104 0.000 1.073 107 L CA 2.030 56.880 54.840 0.018 0.000 0.748 107 L CB -1.373 40.745 42.059 0.100 0.000 0.891 107 L HN 0.451 nan 8.230 nan 0.000 0.431 108 Q N -1.095 118.579 119.800 -0.209 0.000 2.079 108 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 108 Q C 2.168 178.011 176.000 -0.261 0.000 0.974 108 Q CA 1.664 57.124 55.803 -0.571 0.000 0.840 108 Q CB 0.039 28.545 28.738 -0.386 0.000 0.898 108 Q HN 0.484 nan 8.270 nan 0.000 0.430 109 A N -0.064 122.697 122.820 -0.098 0.000 1.933 109 A HA -0.177 4.143 4.320 0.000 0.000 0.218 109 A C 2.184 179.736 177.584 -0.054 0.000 1.175 109 A CA 1.943 53.935 52.037 -0.074 0.000 0.628 109 A CB -0.901 18.045 19.000 -0.091 0.000 0.814 109 A HN 0.474 nan 8.150 nan 0.000 0.444 110 T N -1.000 113.532 114.554 -0.037 0.000 2.777 110 T HA -0.090 4.260 4.350 0.000 0.000 0.266 110 T C 1.592 176.351 174.700 0.098 0.000 1.040 110 T CA 1.413 63.529 62.100 0.027 0.000 1.141 110 T CB -0.367 68.504 68.868 0.005 0.000 0.868 110 T HN 0.490 nan 8.240 nan 0.000 0.444 111 F N 2.204 122.075 119.950 -0.130 0.000 2.134 111 F HA -0.089 4.438 4.527 0.000 0.000 0.299 111 F C 2.202 177.935 175.800 -0.112 0.000 1.097 111 F CA 1.363 59.285 58.000 -0.131 0.000 1.264 111 F CB -0.244 38.549 39.000 -0.346 0.000 1.001 111 F HN 0.190 nan 8.300 nan 0.000 0.479 112 E N -1.124 119.026 120.200 -0.082 0.000 2.106 112 E HA -0.262 4.088 4.350 0.000 0.000 0.192 112 E C 1.999 178.507 176.600 -0.154 0.000 0.984 112 E CA 1.405 57.722 56.400 -0.139 0.000 0.806 112 E CB -0.627 29.042 29.700 -0.051 0.000 0.750 112 E HN 0.646 nan 8.360 nan 0.000 0.458 113 Y N 2.171 122.360 120.300 -0.186 0.000 2.145 113 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 113 Y C 2.133 177.927 175.900 -0.178 0.000 1.145 113 Y CA 1.891 59.882 58.100 -0.180 0.000 1.148 113 Y CB -0.263 38.081 38.460 -0.193 0.000 0.981 113 Y HN -0.040 nan 8.280 nan 0.000 0.507 114 Q N -0.445 119.127 119.800 -0.380 0.000 2.096 114 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 114 Q C 2.164 177.895 176.000 -0.449 0.000 0.982 114 Q CA 2.503 58.042 55.803 -0.440 0.000 0.850 114 Q CB -0.389 28.217 28.738 -0.220 0.000 0.901 114 Q HN 0.491 nan 8.270 nan 0.000 0.422 115 T N 0.990 115.269 114.554 -0.459 0.000 2.652 115 T HA -0.170 4.180 4.350 0.000 0.000 0.267 115 T C 1.843 176.361 174.700 -0.303 0.000 1.039 115 T CA 1.442 63.309 62.100 -0.389 0.000 1.153 115 T CB -0.193 68.428 68.868 -0.411 0.000 0.863 115 T HN 0.242 nan 8.240 nan 0.000 0.428 116 M N 0.251 119.671 119.600 -0.301 0.000 2.117 116 M HA -0.049 4.431 4.480 0.000 0.000 0.262 116 M C 2.154 178.275 176.300 -0.298 0.000 1.065 116 M CA 1.300 56.452 55.300 -0.247 0.000 1.114 116 M CB -0.420 32.068 32.600 -0.188 0.000 1.361 116 M HN 0.162 nan 8.290 nan 0.000 0.408 117 I N 0.423 120.726 120.570 -0.445 0.000 2.202 117 I HA -0.199 3.971 4.170 0.000 0.000 0.242 117 I C 2.734 178.645 176.117 -0.342 0.000 1.091 117 I CA 1.533 62.546 61.300 -0.478 0.000 1.368 117 I CB -1.539 36.093 38.000 -0.613 0.000 1.058 117 I HN 0.214 nan 8.210 nan 0.000 0.410 118 A N 0.394 123.049 122.820 -0.275 0.000 1.883 118 A HA -0.204 4.116 4.320 0.000 0.000 0.217 118 A C 2.227 179.723 177.584 -0.147 0.000 1.186 118 A CA 1.515 53.449 52.037 -0.172 0.000 0.624 118 A CB -0.491 18.416 19.000 -0.156 0.000 0.822 118 A HN 0.347 nan 8.150 nan 0.000 0.444 119 E N -0.567 119.536 120.200 -0.162 0.000 2.051 119 E HA -0.174 4.177 4.350 0.000 0.000 0.192 119 E C 1.997 178.525 176.600 -0.120 0.000 0.991 119 E CA 1.099 57.425 56.400 -0.124 0.000 0.799 119 E CB -0.536 29.091 29.700 -0.121 0.000 0.748 119 E HN 0.457 nan 8.360 nan 0.000 0.449 120 L N 0.799 121.925 121.223 -0.162 0.000 2.042 120 L HA -0.128 4.212 4.340 0.000 0.000 0.210 120 L C 2.118 178.907 176.870 -0.135 0.000 1.076 120 L CA 2.108 56.852 54.840 -0.159 0.000 0.749 120 L CB -0.737 41.182 42.059 -0.234 0.000 0.893 120 L HN 0.058 nan 8.230 nan 0.000 0.432 121 A N -1.476 121.252 122.820 -0.154 0.000 2.167 121 A HA 0.326 4.646 4.320 0.000 0.000 0.214 121 A C 1.682 179.257 177.584 -0.014 0.000 1.151 121 A CA 0.742 52.742 52.037 -0.060 0.000 0.735 121 A CB -0.850 18.135 19.000 -0.025 0.000 0.802 121 A HN 0.783 nan 8.150 nan 0.000 0.467 122 G N -1.554 107.221 108.800 -0.041 0.000 2.160 122 G HA2 -0.177 3.783 3.960 0.000 0.000 0.251 122 G HA3 -0.177 3.783 3.960 0.000 0.000 0.251 122 G C 0.007 174.904 174.900 -0.005 0.000 1.008 122 G CA 0.522 45.608 45.100 -0.023 0.000 0.724 122 G HN 0.288 nan 8.290 nan 0.000 0.514 123 L N -0.959 120.256 121.223 -0.013 0.000 2.491 123 L HA 0.601 4.941 4.340 0.000 0.000 0.264 123 L C 1.516 178.371 176.870 -0.025 0.000 1.053 123 L CA -0.164 54.678 54.840 0.002 0.000 0.858 123 L CB 0.275 42.352 42.059 0.030 0.000 1.519 123 L HN 0.269 nan 8.230 nan 0.000 0.508 124 E N -0.005 120.183 120.200 -0.020 0.000 2.244 124 E HA 0.192 4.542 4.350 0.000 0.000 0.196 124 E C -0.013 176.562 176.600 -0.042 0.000 0.939 124 E CA 0.374 56.753 56.400 -0.035 0.000 0.884 124 E CB 0.972 30.650 29.700 -0.035 0.000 0.850 124 E HN 0.555 nan 8.360 nan 0.000 0.481 125 I N -2.691 117.864 120.570 -0.025 0.000 3.174 125 I HA 0.822 4.992 4.170 0.000 0.000 0.313 125 I C -1.452 174.655 176.117 -0.017 0.000 1.155 125 I CA -1.448 59.837 61.300 -0.025 0.000 0.977 125 I CB 2.469 40.475 38.000 0.010 0.000 1.248 125 I HN -0.159 nan 8.210 nan 0.000 0.453 126 A N 2.199 125.005 122.820 -0.024 0.000 2.589 126 A HA 0.618 4.938 4.320 0.000 0.000 0.296 126 A C -1.128 176.479 177.584 0.037 0.000 1.062 126 A CA -0.741 51.297 52.037 0.001 0.000 0.686 126 A CB 1.388 20.337 19.000 -0.085 0.000 1.282 126 A HN 0.962 nan 8.150 nan 0.000 0.404 127 N N 0.899 119.654 118.700 0.091 0.000 2.322 127 N HA 0.480 5.220 4.740 0.000 0.000 0.270 127 N C 1.001 176.628 175.510 0.196 0.000 1.286 127 N CA 0.125 53.241 53.050 0.110 0.000 0.948 127 N CB 0.478 39.015 38.487 0.083 0.000 1.164 127 N HN 0.905 nan 8.380 nan 0.000 0.551 128 A N -1.218 121.694 122.820 0.153 0.000 2.209 128 A HA 0.242 4.562 4.320 0.000 0.000 0.212 128 A C 0.077 177.699 177.584 0.065 0.000 1.158 128 A CA 0.919 53.042 52.037 0.145 0.000 0.742 128 A CB -1.415 17.598 19.000 0.021 0.000 0.790 128 A HN 1.570 nan 8.150 nan 0.000 0.472 129 S N -3.289 112.495 115.700 0.140 0.000 2.779 129 S HA 0.173 4.643 4.470 0.000 0.000 0.257 129 S C -0.956 173.667 174.600 0.038 0.000 0.634 129 S CA -0.645 57.627 58.200 0.119 0.000 1.183 129 S CB -0.577 62.564 63.200 -0.098 0.000 1.457 129 S HN 0.363 nan 8.310 nan 0.000 0.535 130 M N 1.196 120.834 119.600 0.063 0.000 2.761 130 M HA 0.473 4.953 4.480 0.000 0.000 0.305 130 M C 0.453 176.751 176.300 -0.003 0.000 1.235 130 M CA -0.801 54.438 55.300 -0.103 0.000 0.850 130 M CB 0.479 33.010 32.600 -0.114 0.000 1.744 130 M HN 0.872 nan 8.290 nan 0.000 0.480 131 Y N 0.974 121.276 120.300 0.002 0.000 2.128 131 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 131 Y C 1.210 177.098 175.900 -0.019 0.000 1.154 131 Y CA 1.039 59.136 58.100 -0.005 0.000 1.149 131 Y CB -0.408 38.036 38.460 -0.026 0.000 0.976 131 Y HN 0.666 nan 8.280 nan 0.000 0.505 132 D N -4.000 116.449 120.400 0.081 0.000 2.779 132 D HA 0.180 4.820 4.640 0.000 0.000 0.331 132 D C 1.262 177.437 176.300 -0.207 0.000 1.331 132 D CA 0.004 53.974 54.000 -0.051 0.000 0.866 132 D CB 0.535 41.296 40.800 -0.065 0.000 1.409 132 D HN 0.073 nan 8.370 nan 0.000 0.486 133 G N -0.004 108.620 108.800 -0.293 0.000 2.421 133 G HA2 -0.072 3.888 3.960 0.000 0.000 0.216 133 G HA3 -0.072 3.888 3.960 0.000 0.000 0.216 133 G C 1.414 175.880 174.900 -0.724 0.000 1.171 133 G CA 2.109 46.973 45.100 -0.393 0.000 0.775 133 G HN 0.741 nan 8.290 nan 0.000 0.543 134 A N 0.832 122.974 122.820 -1.129 0.000 1.877 134 A HA -0.072 4.248 4.320 0.000 0.000 0.216 134 A C 2.670 179.926 177.584 -0.547 0.000 1.186 134 A CA 2.960 54.361 52.037 -1.059 0.000 0.620 134 A CB -1.198 17.299 19.000 -0.838 0.000 0.822 134 A HN 0.563 nan 8.150 nan 0.000 0.443 135 T N -2.248 112.066 114.554 -0.399 0.000 2.951 135 T HA 0.164 4.514 4.350 0.000 0.000 0.268 135 T C 1.898 176.369 174.700 -0.381 0.000 1.073 135 T CA 1.424 63.295 62.100 -0.381 0.000 1.134 135 T CB -0.473 68.338 68.868 -0.095 0.000 0.884 135 T HN 0.552 nan 8.240 nan 0.000 0.479 136 A N 1.683 124.313 122.820 -0.317 0.000 1.902 136 A HA 0.121 4.441 4.320 0.000 0.000 0.217 136 A C 2.293 179.718 177.584 -0.266 0.000 1.181 136 A CA 1.537 53.413 52.037 -0.269 0.000 0.623 136 A CB -0.899 17.931 19.000 -0.283 0.000 0.818 136 A HN 0.474 nan 8.150 nan 0.000 0.443 137 L N -0.130 120.924 121.223 -0.282 0.000 1.994 137 L HA -0.064 4.276 4.340 0.000 0.000 0.208 137 L C 2.662 179.396 176.870 -0.227 0.000 1.071 137 L CA 2.352 57.067 54.840 -0.209 0.000 0.745 137 L CB -0.941 41.039 42.059 -0.131 0.000 0.892 137 L HN 0.336 nan 8.230 nan 0.000 0.431 138 A N -0.690 121.927 122.820 -0.338 0.000 1.883 138 A HA -0.215 4.105 4.320 0.000 0.000 0.217 138 A C 2.156 179.565 177.584 -0.291 0.000 1.186 138 A CA 1.897 53.699 52.037 -0.391 0.000 0.624 138 A CB -0.702 17.751 19.000 -0.912 0.000 0.822 138 A HN 0.594 nan 8.150 nan 0.000 0.444 139 E N -0.630 119.384 120.200 -0.309 0.000 2.106 139 E HA -0.125 4.225 4.350 0.000 0.000 0.192 139 E C 2.164 178.694 176.600 -0.116 0.000 0.984 139 E CA 1.091 57.389 56.400 -0.170 0.000 0.806 139 E CB -0.597 29.006 29.700 -0.163 0.000 0.750 139 E HN 0.609 nan 8.360 nan 0.000 0.458 140 G N 0.970 109.690 108.800 -0.133 0.000 2.408 140 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 140 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 140 G C 1.824 176.668 174.900 -0.093 0.000 1.150 140 G CA 0.637 45.677 45.100 -0.100 0.000 0.776 140 G HN 0.157 nan 8.290 nan 0.000 0.542 141 V N 0.808 120.663 119.914 -0.098 0.000 2.379 141 V HA -0.041 4.079 4.120 0.000 0.000 0.245 141 V C 2.870 178.930 176.094 -0.056 0.000 1.044 141 V CA 1.121 63.377 62.300 -0.074 0.000 1.036 141 V CB -0.322 31.463 31.823 -0.064 0.000 0.664 141 V HN 0.322 nan 8.190 nan 0.000 0.453 142 L N -0.583 120.612 121.223 -0.048 0.000 2.131 142 L HA -0.194 4.146 4.340 0.000 0.000 0.210 142 L C 2.382 179.231 176.870 -0.035 0.000 1.092 142 L CA 1.418 56.245 54.840 -0.021 0.000 0.759 142 L CB -0.428 41.637 42.059 0.010 0.000 0.903 142 L HN 0.352 nan 8.230 nan 0.000 0.435 143 L N -0.353 120.838 121.223 -0.053 0.000 2.056 143 L HA -0.194 4.146 4.340 0.000 0.000 0.207 143 L C 2.744 179.546 176.870 -0.114 0.000 1.078 143 L CA 1.454 56.255 54.840 -0.065 0.000 0.749 143 L CB -0.257 41.767 42.059 -0.058 0.000 0.901 143 L HN 0.219 nan 8.230 nan 0.000 0.433 144 A N 0.183 122.929 122.820 -0.123 0.000 1.883 144 A HA -0.206 4.114 4.320 0.000 0.000 0.217 144 A C 2.161 179.678 177.584 -0.111 0.000 1.186 144 A CA 1.842 53.786 52.037 -0.155 0.000 0.624 144 A CB -0.885 18.052 19.000 -0.106 0.000 0.822 144 A HN 0.514 nan 8.150 nan 0.000 0.444 145 L N -1.202 119.982 121.223 -0.065 0.000 2.046 145 L HA -0.203 4.137 4.340 0.000 0.000 0.208 145 L C 2.866 179.713 176.870 -0.039 0.000 1.077 145 L CA 1.555 56.372 54.840 -0.039 0.000 0.747 145 L CB -0.587 41.461 42.059 -0.019 0.000 0.896 145 L HN 0.377 nan 8.230 nan 0.000 0.432 146 R N -0.161 120.313 120.500 -0.043 0.000 2.092 146 R HA -0.182 4.158 4.340 0.000 0.000 0.231 146 R C 2.215 178.489 176.300 -0.044 0.000 1.119 146 R CA 1.238 57.319 56.100 -0.031 0.000 0.970 146 R CB -0.145 30.143 30.300 -0.021 0.000 0.864 146 R HN 0.245 nan 8.270 nan 0.000 0.440 147 E N 0.324 120.466 120.200 -0.096 0.000 2.072 147 E HA -0.117 4.233 4.350 0.000 0.000 0.190 147 E C 1.714 178.265 176.600 -0.081 0.000 0.982 147 E CA 1.924 58.246 56.400 -0.130 0.000 0.803 147 E CB 0.027 29.510 29.700 -0.362 0.000 0.755 147 E HN 0.351 nan 8.360 nan 0.000 0.453 148 T N -3.849 110.660 114.554 -0.075 0.000 3.057 148 T HA 0.230 4.580 4.350 0.000 0.000 0.254 148 T C 1.541 176.236 174.700 -0.008 0.000 1.094 148 T CA 0.487 62.569 62.100 -0.029 0.000 1.088 148 T CB 0.008 68.864 68.868 -0.022 0.000 0.934 148 T HN 0.327 nan 8.240 nan 0.000 0.497 149 G N 1.870 110.663 108.800 -0.013 0.000 2.160 149 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 149 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 149 G C 0.048 174.949 174.900 0.002 0.000 1.008 149 G CA 0.131 45.230 45.100 -0.002 0.000 0.724 149 G HN 0.710 nan 8.290 nan 0.000 0.514 150 R N -1.399 119.101 120.500 -0.001 0.000 2.856 150 R HA 0.768 5.108 4.340 0.000 0.000 0.258 150 R C 0.878 177.180 176.300 0.003 0.000 1.066 150 R CA -1.069 55.033 56.100 0.004 0.000 1.045 150 R CB 0.620 30.925 30.300 0.008 0.000 1.178 150 R HN 0.086 nan 8.270 nan 0.000 0.499 151 M N 0.022 119.626 119.600 0.007 0.000 2.300 151 M HA 0.210 4.690 4.480 0.000 0.000 0.313 151 M C 0.442 176.748 176.300 0.010 0.000 0.988 151 M CA 0.011 55.315 55.300 0.007 0.000 1.012 151 M CB 1.079 33.683 32.600 0.008 0.000 1.586 151 M HN 0.731 nan 8.290 nan 0.000 0.562 152 G N 1.053 109.860 108.800 0.012 0.000 2.377 152 G HA2 0.546 4.506 3.960 0.000 0.000 0.299 152 G HA3 0.546 4.506 3.960 0.000 0.000 0.299 152 G C -0.876 174.034 174.900 0.017 0.000 1.150 152 G CA -0.227 44.882 45.100 0.015 0.000 0.847 152 G HN 0.060 nan 8.290 nan 0.000 0.501 153 V N 2.741 122.666 119.914 0.018 0.000 2.733 153 V HA 0.409 4.529 4.120 0.000 0.000 0.306 153 V C -0.331 175.778 176.094 0.025 0.000 1.084 153 V CA -0.611 61.701 62.300 0.019 0.000 0.905 153 V CB 1.809 33.638 31.823 0.010 0.000 1.010 153 V HN 0.643 nan 8.190 nan 0.000 0.424 154 L N 4.879 126.124 121.223 0.036 0.000 2.313 154 L HA 0.757 5.097 4.340 0.000 0.000 0.283 154 L C -0.614 176.279 176.870 0.038 0.000 1.013 154 L CA -0.795 54.072 54.840 0.044 0.000 0.816 154 L CB 1.872 43.972 42.059 0.068 0.000 1.236 154 L HN 0.456 nan 8.230 nan 0.000 0.419 155 V N 2.687 122.615 119.914 0.023 0.000 2.588 155 V HA 0.405 4.525 4.120 0.000 0.000 0.304 155 V C 0.085 176.182 176.094 0.004 0.000 1.042 155 V CA -0.309 61.995 62.300 0.005 0.000 0.877 155 V CB 2.326 34.147 31.823 -0.002 0.000 0.996 155 V HN 0.844 nan 8.190 nan 0.000 0.425 156 S N 4.003 119.691 115.700 -0.019 0.000 2.562 156 S HA 0.090 4.560 4.470 0.000 0.000 0.281 156 S C 0.973 175.582 174.600 0.015 0.000 1.333 156 S CA 0.651 58.843 58.200 -0.013 0.000 1.052 156 S CB 1.093 64.244 63.200 -0.081 0.000 0.884 156 S HN 0.972 nan 8.310 nan 0.000 0.506 157 Q N 3.365 123.188 119.800 0.039 0.000 2.364 157 Q HA -0.034 4.306 4.340 0.000 0.000 0.207 157 Q C 1.709 177.818 176.000 0.182 0.000 0.970 157 Q CA 1.277 57.106 55.803 0.044 0.000 0.888 157 Q CB -0.711 28.021 28.738 -0.010 0.000 0.951 157 Q HN 0.993 nan 8.270 nan 0.000 0.469 158 G N 0.240 109.138 108.800 0.162 0.000 2.559 158 G HA2 -0.037 3.923 3.960 0.000 0.000 0.216 158 G HA3 -0.037 3.923 3.960 0.000 0.000 0.216 158 G C 0.488 175.462 174.900 0.123 0.000 1.126 158 G CA 0.084 45.298 45.100 0.189 0.000 0.778 158 G HN 0.173 nan 8.290 nan 0.000 0.543 159 V N 1.506 121.451 119.914 0.052 0.000 2.614 159 V HA 0.078 4.198 4.120 0.000 0.000 0.291 159 V C 0.825 176.895 176.094 -0.041 0.000 1.049 159 V CA -1.203 61.087 62.300 -0.018 0.000 1.038 159 V CB 1.107 32.917 31.823 -0.023 0.000 0.980 159 V HN 0.422 nan 8.190 nan 0.000 0.481 160 H N 8.573 127.480 119.070 -0.273 0.000 3.173 160 H HA -0.041 4.515 4.556 0.000 0.000 0.311 160 H C -1.383 173.743 175.328 -0.335 0.000 0.972 160 H CA -0.816 54.957 56.048 -0.458 0.000 1.384 160 H CB 1.237 30.698 29.762 -0.502 0.000 1.349 160 H HN 0.418 nan 8.280 nan 0.000 0.582 161 P HA -0.186 nan 4.420 nan 0.000 0.216 161 P C 0.951 178.304 177.300 0.088 0.000 1.150 161 P CA 1.512 64.520 63.100 -0.154 0.000 0.843 161 P CB 0.303 31.838 31.700 -0.275 0.000 0.787 162 E N -1.375 119.037 120.200 0.354 0.000 2.106 162 E HA -0.172 4.178 4.350 0.000 0.000 0.192 162 E C 2.195 178.895 176.600 0.166 0.000 0.984 162 E CA 0.886 57.414 56.400 0.214 0.000 0.806 162 E CB -0.475 29.316 29.700 0.150 0.000 0.750 162 E HN 0.288 nan 8.360 nan 0.000 0.458 163 Y N 0.927 121.208 120.300 -0.031 0.000 2.181 163 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 163 Y C 2.287 178.156 175.900 -0.052 0.000 1.146 163 Y CA 1.035 59.087 58.100 -0.081 0.000 1.164 163 Y CB -0.186 38.226 38.460 -0.079 0.000 0.982 163 Y HN -0.078 nan 8.280 nan 0.000 0.515 164 R N -0.616 119.969 120.500 0.140 0.000 2.115 164 R HA -0.093 4.247 4.340 0.000 0.000 0.230 164 R C 2.415 178.736 176.300 0.036 0.000 1.111 164 R CA 0.971 57.106 56.100 0.057 0.000 0.976 164 R CB -0.446 29.868 30.300 0.023 0.000 0.870 164 R HN 0.297 nan 8.270 nan 0.000 0.445 165 A N 0.539 123.382 122.820 0.039 0.000 1.897 165 A HA -0.073 4.247 4.320 0.000 0.000 0.215 165 A C 2.290 179.899 177.584 0.041 0.000 1.181 165 A CA 1.035 53.089 52.037 0.028 0.000 0.620 165 A CB -0.343 18.670 19.000 0.023 0.000 0.821 165 A HN 0.094 nan 8.150 nan 0.000 0.443 166 V N -0.141 119.793 119.914 0.033 0.000 2.358 166 V HA -0.213 3.907 4.120 0.000 0.000 0.246 166 V C 2.487 178.643 176.094 0.104 0.000 1.047 166 V CA 1.867 64.204 62.300 0.062 0.000 1.035 166 V CB -0.754 31.043 31.823 -0.044 0.000 0.658 166 V HN 0.597 nan 8.190 nan 0.000 0.452 167 L N 0.610 121.845 121.223 0.020 0.000 2.012 167 L HA -0.190 4.150 4.340 0.000 0.000 0.210 167 L C 2.574 179.489 176.870 0.074 0.000 1.073 167 L CA 2.299 57.146 54.840 0.013 0.000 0.748 167 L CB -0.785 41.269 42.059 -0.008 0.000 0.891 167 L HN 0.242 nan 8.230 nan 0.000 0.431 168 R N -0.592 119.943 120.500 0.058 0.000 2.091 168 R HA -0.180 4.160 4.340 0.000 0.000 0.238 168 R C 2.169 178.509 176.300 0.066 0.000 1.136 168 R CA 1.512 57.642 56.100 0.049 0.000 0.959 168 R CB -0.466 29.851 30.300 0.027 0.000 0.856 168 R HN 0.524 nan 8.270 nan 0.000 0.437 169 A N 0.250 123.123 122.820 0.088 0.000 1.865 169 A HA -0.214 4.106 4.320 0.000 0.000 0.217 169 A C 2.012 179.628 177.584 0.054 0.000 1.191 169 A CA 1.548 53.619 52.037 0.057 0.000 0.623 169 A CB -1.043 17.991 19.000 0.058 0.000 0.826 169 A HN 0.504 nan 8.150 nan 0.000 0.444 170 Y N -0.944 119.345 120.300 -0.017 0.000 2.181 170 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 170 Y C 2.267 178.159 175.900 -0.014 0.000 1.146 170 Y CA 1.332 59.424 58.100 -0.015 0.000 1.164 170 Y CB -0.481 37.967 38.460 -0.020 0.000 0.982 170 Y HN 0.221 nan 8.280 nan 0.000 0.515 171 L N 0.230 121.543 121.223 0.149 0.000 2.005 171 L HA -0.188 4.152 4.340 0.000 0.000 0.207 171 L C 2.154 179.049 176.870 0.041 0.000 1.072 171 L CA 1.793 56.678 54.840 0.075 0.000 0.744 171 L CB -1.006 41.084 42.059 0.052 0.000 0.895 171 L HN 0.242 nan 8.230 nan 0.000 0.433 172 E N -0.849 119.368 120.200 0.030 0.000 2.204 172 E HA -0.199 4.151 4.350 0.000 0.000 0.195 172 E C 2.117 178.717 176.600 -0.001 0.000 0.990 172 E CA 0.912 57.318 56.400 0.011 0.000 0.821 172 E CB -0.215 29.488 29.700 0.005 0.000 0.750 172 E HN 0.518 nan 8.360 nan 0.000 0.477 173 A N 1.386 124.201 122.820 -0.009 0.000 1.972 173 A HA -0.129 4.191 4.320 0.000 0.000 0.219 173 A C 2.320 179.894 177.584 -0.016 0.000 1.169 173 A CA 1.548 53.567 52.037 -0.031 0.000 0.635 173 A CB -0.355 18.600 19.000 -0.075 0.000 0.810 173 A HN 0.232 nan 8.150 nan 0.000 0.446 174 V N -4.551 115.364 119.914 0.002 0.000 3.271 174 V HA 0.593 4.713 4.120 0.000 0.000 0.327 174 V C 1.127 177.225 176.094 0.007 0.000 1.389 174 V CA 0.502 62.806 62.300 0.006 0.000 1.156 174 V CB -0.748 31.085 31.823 0.016 0.000 1.103 174 V HN 1.439 nan 8.190 nan 0.000 0.453 175 G N 0.016 108.819 108.800 0.005 0.000 2.159 175 G HA2 -0.108 3.852 3.960 0.000 0.000 0.256 175 G HA3 -0.108 3.852 3.960 0.000 0.000 0.256 175 G C 0.457 175.362 174.900 0.008 0.000 0.977 175 G CA 0.295 45.398 45.100 0.005 0.000 0.652 175 G HN 1.660 nan 8.290 nan 0.000 0.531 176 A N -0.673 122.154 122.820 0.013 0.000 2.366 176 A HA 0.718 5.038 4.320 0.000 0.000 0.249 176 A C 0.371 177.962 177.584 0.013 0.000 1.084 176 A CA 0.478 52.523 52.037 0.013 0.000 0.794 176 A CB 0.498 19.508 19.000 0.017 0.000 1.034 176 A HN 0.334 nan 8.150 nan 0.000 0.491 177 K N -0.094 120.313 120.400 0.012 0.000 2.221 177 K HA 0.633 4.953 4.320 0.000 0.000 0.258 177 K C -1.185 175.422 176.600 0.012 0.000 0.944 177 K CA -0.253 56.040 56.287 0.011 0.000 0.823 177 K CB 1.642 34.148 32.500 0.010 0.000 1.113 177 K HN 0.488 nan 8.250 nan 0.000 0.431 178 L N 3.593 124.822 121.223 0.011 0.000 2.362 178 L HA 0.649 4.989 4.340 0.000 0.000 0.275 178 L C -1.821 175.054 176.870 0.009 0.000 0.998 178 L CA -0.900 53.947 54.840 0.011 0.000 0.820 178 L CB 1.502 43.568 42.059 0.011 0.000 1.270 178 L HN 0.553 nan 8.230 nan 0.000 0.415 179 L N 3.953 125.183 121.223 0.012 0.000 2.381 179 L HA 0.666 5.006 4.340 0.000 0.000 0.274 179 L C -0.651 176.226 176.870 0.012 0.000 0.988 179 L CA 0.137 54.983 54.840 0.011 0.000 0.824 179 L CB 2.148 44.216 42.059 0.016 0.000 1.263 179 L HN 0.695 nan 8.230 nan 0.000 0.410 180 T N 6.104 120.660 114.554 0.004 0.000 2.799 180 T HA 0.516 4.866 4.350 0.000 0.000 0.286 180 T C -0.054 174.652 174.700 0.010 0.000 0.973 180 T CA -0.229 61.871 62.100 0.001 0.000 1.035 180 T CB 0.532 69.388 68.868 -0.020 0.000 0.932 180 T HN 0.454 nan 8.240 nan 0.000 0.469 181 L N 6.506 127.744 121.223 0.025 0.000 2.268 181 L HA 0.336 4.676 4.340 0.000 0.000 0.289 181 L C -1.861 175.033 176.870 0.040 0.000 1.064 181 L CA -2.175 52.692 54.840 0.045 0.000 0.824 181 L CB 0.367 42.474 42.059 0.080 0.000 1.202 181 L HN 0.330 nan 8.230 nan 0.000 0.433 182 P HA 0.022 nan 4.420 nan 0.000 0.269 182 P C -0.478 176.863 177.300 0.068 0.000 1.209 182 P CA -0.506 62.610 63.100 0.026 0.000 0.776 182 P CB 1.156 32.864 31.700 0.013 0.000 0.876 183 L N 2.832 124.113 121.223 0.097 0.000 2.452 183 L HA 0.206 4.546 4.340 0.000 0.000 0.267 183 L C 0.973 177.914 176.870 0.119 0.000 1.188 183 L CA 0.555 55.480 54.840 0.141 0.000 0.821 183 L CB -0.513 41.688 42.059 0.237 0.000 1.102 183 L HN 0.437 nan 8.230 nan 0.000 0.470 184 E N 0.921 121.179 120.200 0.098 0.000 2.283 184 E HA 0.445 4.795 4.350 0.000 0.000 0.258 184 E C 0.176 176.795 176.600 0.032 0.000 0.893 184 E CA 0.058 56.497 56.400 0.065 0.000 0.798 184 E CB 1.274 31.005 29.700 0.051 0.000 1.242 184 E HN 0.782 nan 8.360 nan 0.000 0.414 185 G N 2.345 111.138 108.800 -0.012 0.000 2.198 185 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 185 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 185 G C 0.882 175.714 174.900 -0.114 0.000 1.025 185 G CA 0.509 45.551 45.100 -0.096 0.000 0.769 185 G HN 1.213 nan 8.290 nan 0.000 0.507 186 G N -1.927 106.841 108.800 -0.053 0.000 2.179 186 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 186 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 186 G C 0.377 175.326 174.900 0.082 0.000 0.977 186 G CA 1.241 46.353 45.100 0.020 0.000 0.641 186 G HN 1.072 nan 8.290 nan 0.000 0.533 187 R N -0.645 119.902 120.500 0.079 0.000 2.912 187 R HA 0.615 4.955 4.340 0.000 0.000 0.262 187 R C -0.739 175.634 176.300 0.123 0.000 1.057 187 R CA -0.520 55.639 56.100 0.099 0.000 0.981 187 R CB 1.182 31.534 30.300 0.087 0.000 1.201 187 R HN 0.105 nan 8.270 nan 0.000 0.484 188 T N 3.968 118.614 114.554 0.153 0.000 2.728 188 T HA 0.246 4.596 4.350 0.000 0.000 0.296 188 T C -2.171 172.718 174.700 0.315 0.000 0.940 188 T CA -1.215 61.010 62.100 0.207 0.000 1.013 188 T CB 0.933 69.884 68.868 0.137 0.000 0.912 188 T HN 0.311 nan 8.240 nan 0.000 0.484 189 P HA 0.207 nan 4.420 nan 0.000 0.275 189 P C -0.276 177.084 177.300 0.100 0.000 1.228 189 P CA -0.818 62.351 63.100 0.115 0.000 0.786 189 P CB 0.749 32.488 31.700 0.065 0.000 0.927 190 L N 5.688 126.839 121.223 -0.119 0.000 2.534 190 L HA 0.232 4.572 4.340 0.000 0.000 0.271 190 L C -1.792 175.011 176.870 -0.113 0.000 1.178 190 L CA -0.840 53.802 54.840 -0.330 0.000 0.907 190 L CB -0.551 41.245 42.059 -0.439 0.000 1.164 190 L HN 0.364 nan 8.230 nan 0.000 0.482 191 P HA 0.312 nan 4.420 nan 0.000 0.285 191 P C -1.330 175.959 177.300 -0.019 0.000 1.285 191 P CA -0.791 62.317 63.100 0.012 0.000 0.854 191 P CB 1.150 32.900 31.700 0.083 0.000 1.180 192 E N 0.017 120.214 120.200 -0.006 0.000 2.229 192 E HA 0.320 4.670 4.350 0.000 0.000 0.283 192 E C -0.635 175.969 176.600 0.007 0.000 1.030 192 E CA -0.727 55.667 56.400 -0.010 0.000 0.836 192 E CB 1.349 31.044 29.700 -0.007 0.000 1.068 192 E HN 0.156 nan 8.360 nan 0.000 0.401 193 V N 3.087 123.004 119.914 0.006 0.000 2.370 193 V HA 0.382 4.502 4.120 0.000 0.000 0.279 193 V C 0.697 176.802 176.094 0.019 0.000 1.029 193 V CA -0.657 61.655 62.300 0.020 0.000 0.870 193 V CB 1.396 33.234 31.823 0.025 0.000 0.984 193 V HN 0.753 nan 8.190 nan 0.000 0.451 194 G N 2.594 111.407 108.800 0.022 0.000 2.522 194 G HA2 0.414 4.374 3.960 0.000 0.000 0.304 194 G HA3 0.414 4.374 3.960 0.000 0.000 0.304 194 G C 0.415 175.330 174.900 0.024 0.000 1.210 194 G CA -0.398 44.714 45.100 0.020 0.000 0.960 194 G HN 0.767 nan 8.290 nan 0.000 0.497 195 E N -0.018 120.195 120.200 0.022 0.000 2.333 195 E HA -0.140 4.210 4.350 0.000 0.000 0.198 195 E C 2.003 178.616 176.600 0.023 0.000 1.007 195 E CA 1.076 57.491 56.400 0.024 0.000 0.845 195 E CB 0.240 29.952 29.700 0.020 0.000 0.766 195 E HN 0.708 nan 8.360 nan 0.000 0.507 196 E N 0.823 121.035 120.200 0.020 0.000 2.435 196 E HA -0.041 4.309 4.350 0.000 0.000 0.195 196 E C 0.494 177.106 176.600 0.020 0.000 1.029 196 E CA 0.267 56.678 56.400 0.018 0.000 0.865 196 E CB 0.071 29.780 29.700 0.016 0.000 0.833 196 E HN -0.000 nan 8.360 nan 0.000 0.510 197 V N 2.151 122.080 119.914 0.026 0.000 2.455 197 V HA 0.249 4.369 4.120 0.000 0.000 0.273 197 V C 1.413 177.526 176.094 0.031 0.000 1.045 197 V CA 0.447 62.765 62.300 0.030 0.000 0.976 197 V CB 1.194 33.040 31.823 0.038 0.000 0.993 197 V HN 0.331 nan 8.190 nan 0.000 0.475 198 G N 3.459 112.273 108.800 0.023 0.000 2.595 198 G HA2 0.469 4.429 3.960 0.000 0.000 0.213 198 G HA3 0.469 4.429 3.960 0.000 0.000 0.213 198 G C 0.403 175.314 174.900 0.019 0.000 1.141 198 G CA 0.758 45.867 45.100 0.015 0.000 0.806 198 G HN 0.970 nan 8.290 nan 0.000 0.530 199 A N -0.520 122.316 122.820 0.027 0.000 2.520 199 A HA 0.651 4.971 4.320 0.000 0.000 0.298 199 A C -1.587 176.033 177.584 0.061 0.000 1.051 199 A CA -0.364 51.694 52.037 0.035 0.000 0.690 199 A CB 1.944 20.942 19.000 -0.004 0.000 1.281 199 A HN 0.293 nan 8.150 nan 0.000 0.402 200 V N 2.086 122.070 119.914 0.117 0.000 2.417 200 V HA 0.580 4.700 4.120 0.000 0.000 0.291 200 V C -0.470 175.709 176.094 0.141 0.000 1.024 200 V CA -0.503 61.902 62.300 0.174 0.000 0.861 200 V CB 1.557 33.547 31.823 0.279 0.000 0.985 200 V HN 0.709 nan 8.190 nan 0.000 0.436 201 V N 5.553 125.495 119.914 0.047 0.000 2.487 201 V HA 0.680 4.800 4.120 0.000 0.000 0.298 201 V C -0.399 175.636 176.094 -0.098 0.000 1.028 201 V CA -0.518 61.735 62.300 -0.078 0.000 0.860 201 V CB 1.857 33.634 31.823 -0.077 0.000 0.991 201 V HN 0.601 nan 8.190 nan 0.000 0.427 202 V N 4.011 123.817 119.914 -0.181 0.000 2.925 202 V HA 0.517 4.637 4.120 0.000 0.000 0.311 202 V C -0.620 175.364 176.094 -0.184 0.000 1.104 202 V CA -0.663 61.508 62.300 -0.214 0.000 0.954 202 V CB 2.123 33.735 31.823 -0.352 0.000 1.022 202 V HN 0.927 nan 8.190 nan 0.000 0.427 203 Q N 2.710 122.425 119.800 -0.142 0.000 2.312 203 Q HA 0.600 4.940 4.340 0.000 0.000 0.263 203 Q C -1.182 174.769 176.000 -0.081 0.000 0.995 203 Q CA -0.514 55.222 55.803 -0.110 0.000 0.853 203 Q CB 1.678 30.357 28.738 -0.098 0.000 1.300 203 Q HN 0.779 nan 8.270 nan 0.000 0.448 204 N N 4.149 122.807 118.700 -0.070 0.000 2.519 204 N HA 0.449 5.189 4.740 0.000 0.000 0.291 204 N C -2.911 172.544 175.510 -0.092 0.000 1.107 204 N CA -1.498 51.517 53.050 -0.058 0.000 0.904 204 N CB 2.029 40.490 38.487 -0.044 0.000 1.500 204 N HN 0.320 nan 8.380 nan 0.000 0.510 205 P HA 0.162 nan 4.420 nan 0.000 0.271 205 P C -0.538 176.759 177.300 -0.004 0.000 1.218 205 P CA -0.302 62.775 63.100 -0.039 0.000 0.780 205 P CB 0.490 32.191 31.700 0.002 0.000 0.901 206 N N 1.561 120.277 118.700 0.026 0.000 2.322 206 N HA -0.014 4.726 4.740 0.000 0.000 0.270 206 N C 0.690 176.232 175.510 0.053 0.000 1.286 206 N CA -0.221 52.851 53.050 0.037 0.000 0.948 206 N CB -0.519 38.002 38.487 0.057 0.000 1.164 206 N HN 0.226 nan 8.380 nan 0.000 0.551 207 F N -0.500 119.386 119.950 -0.107 0.000 2.192 207 F HA 0.031 4.558 4.527 0.000 0.000 0.301 207 F C 1.485 177.157 175.800 -0.213 0.000 1.079 207 F CA 1.326 59.207 58.000 -0.198 0.000 1.303 207 F CB -0.139 38.679 39.000 -0.302 0.000 1.024 207 F HN 0.414 nan 8.300 nan 0.000 0.494 208 L N -0.806 120.263 121.223 -0.258 0.000 2.591 208 L HA 0.237 4.577 4.340 0.000 0.000 0.228 208 L C 1.840 178.643 176.870 -0.112 0.000 1.133 208 L CA 0.650 55.322 54.840 -0.280 0.000 0.880 208 L CB -0.780 41.240 42.059 -0.065 0.000 1.033 208 L HN 0.402 nan 8.230 nan 0.000 0.450 209 G N 0.040 108.820 108.800 -0.032 0.000 2.195 209 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 209 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 209 G C 0.444 175.491 174.900 0.244 0.000 0.984 209 G CA -0.023 45.155 45.100 0.130 0.000 0.633 209 G HN 0.477 nan 8.290 nan 0.000 0.525 210 A N 0.640 123.562 122.820 0.170 0.000 2.425 210 A HA 0.674 4.994 4.320 0.000 0.000 0.249 210 A C 0.702 178.373 177.584 0.146 0.000 1.084 210 A CA -0.037 52.111 52.037 0.186 0.000 0.781 210 A CB 0.293 19.370 19.000 0.128 0.000 1.019 210 A HN 0.834 nan 8.150 nan 0.000 0.490 211 L N 2.396 123.710 121.223 0.151 0.000 2.349 211 L HA 0.302 4.642 4.340 0.000 0.000 0.275 211 L C 0.397 177.312 176.870 0.075 0.000 1.115 211 L CA -0.093 54.809 54.840 0.102 0.000 0.820 211 L CB 0.623 42.755 42.059 0.121 0.000 1.135 211 L HN 0.695 nan 8.230 nan 0.000 0.445 212 E N 1.472 121.696 120.200 0.040 0.000 2.195 212 E HA 0.157 4.507 4.350 0.000 0.000 0.271 212 E C -1.267 175.339 176.600 0.010 0.000 0.923 212 E CA -0.761 55.664 56.400 0.042 0.000 0.790 212 E CB 2.465 32.163 29.700 -0.002 0.000 1.155 212 E HN 0.405 nan 8.360 nan 0.000 0.402 213 D N 2.956 123.393 120.400 0.062 0.000 2.402 213 D HA 0.088 4.728 4.640 0.000 0.000 0.235 213 D C 0.741 177.028 176.300 -0.021 0.000 1.226 213 D CA 0.007 54.000 54.000 -0.012 0.000 0.918 213 D CB 0.241 41.057 40.800 0.026 0.000 1.043 213 D HN 0.352 nan 8.370 nan 0.000 0.506 214 L N 2.923 123.913 121.223 -0.389 0.000 2.217 214 L HA 0.105 4.445 4.340 0.000 0.000 0.211 214 L C 2.476 179.159 176.870 -0.312 0.000 1.107 214 L CA 0.717 55.357 54.840 -0.334 0.000 0.783 214 L CB -0.361 41.370 42.059 -0.548 0.000 0.919 214 L HN 0.520 nan 8.230 nan 0.000 0.442 215 G N 1.679 110.304 108.800 -0.292 0.000 2.529 215 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 215 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 215 G C -0.402 174.417 174.900 -0.134 0.000 1.177 215 G CA 1.001 46.096 45.100 -0.008 0.000 0.773 215 G HN 0.318 nan 8.290 nan 0.000 0.573 216 P HA -0.089 nan 4.420 nan 0.000 0.219 216 P C 1.330 178.375 177.300 -0.424 0.000 1.146 216 P CA 0.896 63.824 63.100 -0.286 0.000 0.808 216 P CB -0.195 31.304 31.700 -0.336 0.000 0.779 217 F N 0.835 120.535 119.950 -0.417 0.000 2.206 217 F HA 0.001 4.528 4.527 0.000 0.000 0.298 217 F C 2.739 178.030 175.800 -0.848 0.000 1.090 217 F CA 1.222 58.877 58.000 -0.575 0.000 1.323 217 F CB -1.333 37.272 39.000 -0.657 0.000 1.028 217 F HN -0.073 nan 8.300 nan 0.000 0.492 218 A N 0.005 122.312 122.820 -0.855 0.000 1.877 218 A HA -0.193 4.127 4.320 0.000 0.000 0.216 218 A C 2.123 179.405 177.584 -0.504 0.000 1.186 218 A CA 1.783 53.360 52.037 -0.766 0.000 0.620 218 A CB -0.768 18.024 19.000 -0.346 0.000 0.822 218 A HN 0.407 nan 8.150 nan 0.000 0.443 219 E N -0.305 119.747 120.200 -0.246 0.000 2.077 219 E HA -0.133 4.217 4.350 0.000 0.000 0.193 219 E C 2.329 178.866 176.600 -0.105 0.000 0.989 219 E CA 0.934 57.277 56.400 -0.096 0.000 0.800 219 E CB -0.284 29.376 29.700 -0.066 0.000 0.746 219 E HN 0.623 nan 8.360 nan 0.000 0.452 220 A N 1.558 124.276 122.820 -0.169 0.000 1.877 220 A HA -0.123 4.197 4.320 0.000 0.000 0.216 220 A C 2.398 179.939 177.584 -0.072 0.000 1.186 220 A CA 1.729 53.696 52.037 -0.117 0.000 0.620 220 A CB -0.667 18.244 19.000 -0.149 0.000 0.822 220 A HN 0.297 nan 8.150 nan 0.000 0.443 221 A N -0.785 121.962 122.820 -0.123 0.000 1.858 221 A HA -0.204 4.116 4.320 0.000 0.000 0.216 221 A C 2.043 179.641 177.584 0.023 0.000 1.190 221 A CA 1.774 53.777 52.037 -0.057 0.000 0.617 221 A CB -1.010 17.942 19.000 -0.080 0.000 0.827 221 A HN 0.628 nan 8.150 nan 0.000 0.443 222 H N -0.450 118.651 119.070 0.052 0.000 2.421 222 H HA -0.077 4.479 4.556 0.000 0.000 0.298 222 H C 2.361 177.711 175.328 0.037 0.000 1.087 222 H CA 0.964 57.047 56.048 0.058 0.000 1.330 222 H CB -1.006 28.792 29.762 0.061 0.000 1.388 222 H HN 0.495 nan 8.280 nan 0.000 0.526 223 G N 0.006 108.881 108.800 0.125 0.000 2.448 223 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 223 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 223 G C 1.716 176.651 174.900 0.058 0.000 1.127 223 G CA 0.835 45.977 45.100 0.071 0.000 0.766 223 G HN 0.531 nan 8.290 nan 0.000 0.552 224 A N -0.912 121.945 122.820 0.061 0.000 2.267 224 A HA 0.510 4.830 4.320 0.000 0.000 0.213 224 A C 1.898 179.520 177.584 0.065 0.000 1.192 224 A CA 1.202 53.269 52.037 0.051 0.000 0.851 224 A CB -0.066 18.958 19.000 0.039 0.000 0.881 224 A HN 1.512 nan 8.150 nan 0.000 0.494 225 G N -1.921 106.937 108.800 0.096 0.000 2.141 225 G HA2 0.147 4.107 3.960 0.000 0.000 0.231 225 G HA3 0.147 4.107 3.960 0.000 0.000 0.231 225 G C 0.381 175.348 174.900 0.111 0.000 0.984 225 G CA 0.290 45.451 45.100 0.101 0.000 0.660 225 G HN 1.479 nan 8.290 nan 0.000 0.525 226 A N -0.408 122.485 122.820 0.123 0.000 2.256 226 A HA 0.896 5.216 4.320 0.000 0.000 0.318 226 A C 0.419 178.111 177.584 0.180 0.000 1.103 226 A CA -0.498 51.605 52.037 0.110 0.000 0.860 226 A CB 0.784 19.833 19.000 0.081 0.000 1.182 226 A HN 0.744 nan 8.150 nan 0.000 0.501 227 L N 0.093 121.398 121.223 0.136 0.000 2.360 227 L HA 0.469 4.809 4.340 0.000 0.000 0.271 227 L C -0.745 176.248 176.870 0.206 0.000 1.057 227 L CA -0.441 54.516 54.840 0.194 0.000 0.803 227 L CB 1.259 43.347 42.059 0.049 0.000 1.207 227 L HN 0.720 nan 8.230 nan 0.000 0.445 228 F N 2.086 122.071 119.950 0.058 0.000 2.411 228 F HA 0.524 5.051 4.527 0.000 0.000 0.352 228 F C -0.518 175.303 175.800 0.035 0.000 1.123 228 F CA -0.816 57.183 58.000 -0.001 0.000 1.044 228 F CB 1.308 40.267 39.000 -0.068 0.000 1.135 228 F HN -0.039 nan 8.300 nan 0.000 0.461 229 V N 6.322 125.903 119.914 -0.556 0.000 2.384 229 V HA 0.734 4.854 4.120 0.000 0.000 0.287 229 V C -0.056 175.549 176.094 -0.816 0.000 1.020 229 V CA -0.705 61.284 62.300 -0.518 0.000 0.850 229 V CB 0.940 32.612 31.823 -0.251 0.000 0.987 229 V HN 0.986 nan 8.190 nan 0.000 0.436 230 A N 4.939 127.377 122.820 -0.636 0.000 2.317 230 A HA 0.833 5.153 4.320 0.000 0.000 0.327 230 A C -0.632 176.821 177.584 -0.218 0.000 1.178 230 A CA -0.529 51.227 52.037 -0.469 0.000 0.817 230 A CB 1.399 20.218 19.000 -0.302 0.000 1.189 230 A HN 0.641 nan 8.150 nan 0.000 0.489 231 V N 1.601 121.411 119.914 -0.173 0.000 2.370 231 V HA 0.708 4.828 4.120 0.000 0.000 0.283 231 V C 0.332 176.381 176.094 -0.074 0.000 1.023 231 V CA 0.130 62.358 62.300 -0.120 0.000 0.857 231 V CB 0.970 32.724 31.823 -0.114 0.000 0.985 231 V HN 1.274 nan 8.190 nan 0.000 0.443 232 A N 3.352 126.166 122.820 -0.010 0.000 2.459 232 A HA 0.513 4.833 4.320 0.000 0.000 0.296 232 A C -0.676 176.980 177.584 0.120 0.000 1.039 232 A CA -0.630 51.434 52.037 0.045 0.000 0.698 232 A CB 1.267 20.317 19.000 0.083 0.000 1.261 232 A HN 0.771 nan 8.150 nan 0.000 0.405 233 D N 4.532 124.959 120.400 0.045 0.000 2.434 233 D HA 0.063 4.703 4.640 0.000 0.000 0.252 233 D C -1.129 175.233 176.300 0.104 0.000 1.185 233 D CA -0.955 53.089 54.000 0.073 0.000 0.886 233 D CB 1.255 42.080 40.800 0.041 0.000 1.148 233 D HN 0.257 nan 8.370 nan 0.000 0.483 234 P HA -0.189 nan 4.420 nan 0.000 0.216 234 P C 1.746 179.061 177.300 0.025 0.000 1.150 234 P CA 0.472 63.603 63.100 0.052 0.000 0.837 234 P CB 0.274 31.986 31.700 0.020 0.000 0.786 235 L N 1.230 122.476 121.223 0.039 0.000 2.046 235 L HA -0.137 4.203 4.340 0.000 0.000 0.208 235 L C 2.577 179.522 176.870 0.125 0.000 1.077 235 L CA 2.571 57.449 54.840 0.063 0.000 0.747 235 L CB -1.603 40.453 42.059 -0.006 0.000 0.896 235 L HN 0.029 nan 8.230 nan 0.000 0.432 236 S N -0.818 114.948 115.700 0.111 0.000 2.399 236 S HA -0.193 4.277 4.470 0.000 0.000 0.231 236 S C 1.959 176.554 174.600 -0.009 0.000 1.022 236 S CA 1.410 59.620 58.200 0.016 0.000 0.983 236 S CB -1.113 61.786 63.200 -0.502 0.000 0.803 236 S HN 0.543 nan 8.310 nan 0.000 0.480 237 L N 1.285 122.504 121.223 -0.007 0.000 2.633 237 L HA 0.076 4.416 4.340 0.000 0.000 0.235 237 L C 2.574 179.453 176.870 0.015 0.000 1.163 237 L CA 0.616 55.451 54.840 -0.008 0.000 0.859 237 L CB -0.902 41.139 42.059 -0.030 0.000 0.973 237 L HN 0.554 nan 8.230 nan 0.000 0.451 238 G N -1.052 107.780 108.800 0.053 0.000 2.650 238 G HA2 -0.056 3.904 3.960 0.000 0.000 0.214 238 G HA3 -0.056 3.904 3.960 0.000 0.000 0.214 238 G C 1.308 176.246 174.900 0.065 0.000 1.136 238 G CA 0.856 45.988 45.100 0.053 0.000 0.789 238 G HN 0.275 nan 8.290 nan 0.000 0.536 239 V N -0.719 119.255 119.914 0.099 0.000 3.332 239 V HA 0.444 4.564 4.120 0.000 0.000 0.263 239 V C 0.261 176.412 176.094 0.095 0.000 1.562 239 V CA -0.144 62.219 62.300 0.106 0.000 1.040 239 V CB 0.142 32.061 31.823 0.159 0.000 0.857 239 V HN 0.102 nan 8.190 nan 0.000 0.428 240 L N 1.876 123.142 121.223 0.071 0.000 2.357 240 L HA 0.443 4.783 4.340 0.000 0.000 0.273 240 L C 0.322 177.207 176.870 0.024 0.000 1.080 240 L CA -0.281 54.584 54.840 0.042 0.000 0.803 240 L CB 1.025 43.054 42.059 -0.050 0.000 1.174 240 L HN 0.072 nan 8.230 nan 0.000 0.443 241 K N 4.637 125.050 120.400 0.022 0.000 2.466 241 K HA 0.061 4.381 4.320 0.000 0.000 0.278 241 K C -2.146 174.444 176.600 -0.015 0.000 1.048 241 K CA -1.033 55.202 56.287 -0.086 0.000 1.088 241 K CB 0.422 32.758 32.500 -0.273 0.000 0.884 241 K HN 0.260 nan 8.250 nan 0.000 0.478 242 P HA 0.053 nan 4.420 nan 0.000 0.274 242 P C -2.245 175.139 177.300 0.141 0.000 1.231 242 P CA -1.418 61.710 63.100 0.047 0.000 0.790 242 P CB 0.889 32.590 31.700 0.001 0.000 0.951 243 P HA -0.217 nan 4.420 nan 0.000 0.217 243 P C 1.661 179.129 177.300 0.280 0.000 1.151 243 P CA 2.076 65.369 63.100 0.323 0.000 0.849 243 P CB -0.716 31.093 31.700 0.181 0.000 0.787 244 G N 0.334 109.228 108.800 0.157 0.000 2.432 244 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 244 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 244 G C 1.797 176.754 174.900 0.096 0.000 1.135 244 G CA 0.934 46.109 45.100 0.124 0.000 0.767 244 G HN 0.406 nan 8.290 nan 0.000 0.550 245 A N -0.364 122.468 122.820 0.021 0.000 2.066 245 A HA 0.161 4.481 4.320 0.000 0.000 0.218 245 A C 1.965 179.504 177.584 -0.074 0.000 1.157 245 A CA 0.853 52.840 52.037 -0.083 0.000 0.670 245 A CB -0.353 18.516 19.000 -0.218 0.000 0.804 245 A HN 0.400 nan 8.150 nan 0.000 0.453 246 Y N -0.996 119.373 120.300 0.115 0.000 2.466 246 Y HA 0.340 4.890 4.550 0.000 0.000 0.272 246 Y C 1.788 177.782 175.900 0.157 0.000 1.169 246 Y CA 0.167 58.343 58.100 0.126 0.000 1.285 246 Y CB 0.142 38.700 38.460 0.163 0.000 1.078 246 Y HN 0.427 nan 8.280 nan 0.000 0.523 247 G N -0.291 108.702 108.800 0.321 0.000 2.134 247 G HA2 -0.125 3.835 3.960 0.000 0.000 0.209 247 G HA3 -0.125 3.835 3.960 0.000 0.000 0.209 247 G C 0.282 175.466 174.900 0.474 0.000 0.993 247 G CA -0.228 45.076 45.100 0.340 0.000 0.669 247 G HN 0.565 nan 8.290 nan 0.000 0.519 248 A N -0.040 123.063 122.820 0.471 0.000 2.445 248 A HA 0.550 4.870 4.320 0.000 0.000 0.242 248 A C 1.144 178.931 177.584 0.338 0.000 1.075 248 A CA 0.815 53.138 52.037 0.476 0.000 0.777 248 A CB 0.337 19.505 19.000 0.280 0.000 1.013 248 A HN 0.254 nan 8.150 nan 0.000 0.493 249 D N 0.570 121.167 120.400 0.329 0.000 2.301 249 D HA 0.178 4.818 4.640 0.000 0.000 0.206 249 D C 0.059 176.505 176.300 0.243 0.000 0.979 249 D CA 1.185 55.392 54.000 0.345 0.000 0.874 249 D CB 0.314 41.367 40.800 0.422 0.000 0.968 249 D HN 0.529 nan 8.370 nan 0.000 0.510 250 I N 0.278 120.917 120.570 0.117 0.000 2.722 250 I HA 0.455 4.625 4.170 0.000 0.000 0.295 250 I C -1.150 174.965 176.117 -0.004 0.000 1.161 250 I CA -0.940 60.395 61.300 0.059 0.000 1.032 250 I CB 2.602 40.606 38.000 0.007 0.000 1.244 250 I HN -0.237 nan 8.210 nan 0.000 0.421 251 A N 5.299 128.151 122.820 0.052 0.000 2.374 251 A HA 0.920 5.240 4.320 0.000 0.000 0.305 251 A C -0.902 176.734 177.584 0.088 0.000 1.053 251 A CA -0.585 51.501 52.037 0.083 0.000 0.726 251 A CB 1.736 20.852 19.000 0.193 0.000 1.229 251 A HN 0.697 nan 8.150 nan 0.000 0.431 252 V N -0.784 119.058 119.914 -0.120 0.000 3.130 252 V HA 1.080 5.200 4.120 0.000 0.000 0.310 252 V C 0.014 175.576 176.094 -0.887 0.000 1.158 252 V CA -0.077 61.903 62.300 -0.533 0.000 1.029 252 V CB 1.375 32.999 31.823 -0.331 0.000 1.057 252 V HN 2.302 nan 8.190 nan 0.000 0.436 253 G N 0.184 108.157 108.800 -1.379 0.000 2.328 253 G HA2 0.381 4.341 3.960 0.000 0.000 0.295 253 G HA3 0.381 4.341 3.960 0.000 0.000 0.295 253 G C -2.319 172.208 174.900 -0.622 0.000 1.413 253 G CA -0.318 44.285 45.100 -0.828 0.000 0.817 253 G HN 0.971 nan 8.290 nan 0.000 0.546 254 D N -0.506 119.766 120.400 -0.212 0.000 2.163 254 D HA 0.482 5.122 4.640 0.000 0.000 0.248 254 D C 1.221 177.342 176.300 -0.297 0.000 1.035 254 D CA 0.154 54.015 54.000 -0.231 0.000 0.872 254 D CB 1.848 42.590 40.800 -0.096 0.000 1.183 254 D HN 0.558 nan 8.370 nan 0.000 0.445 255 G N 2.231 110.578 108.800 -0.755 0.000 2.985 255 G HA2 -0.157 3.803 3.960 0.000 0.000 0.209 255 G HA3 -0.157 3.803 3.960 0.000 0.000 0.209 255 G C 1.129 175.782 174.900 -0.412 0.000 1.165 255 G CA -0.050 44.495 45.100 -0.926 0.000 0.776 255 G HN 0.460 nan 8.290 nan 0.000 0.541 256 Q N 1.972 121.547 119.800 -0.375 0.000 2.112 256 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 256 Q C 2.514 178.369 176.000 -0.241 0.000 0.987 256 Q CA 2.027 57.589 55.803 -0.401 0.000 0.858 256 Q CB -0.393 27.903 28.738 -0.737 0.000 0.905 256 Q HN 0.563 nan 8.270 nan 0.000 0.420 257 S N -0.581 115.004 115.700 -0.192 0.000 2.595 257 S HA -0.006 4.464 4.470 0.000 0.000 0.235 257 S C 1.247 175.611 174.600 -0.393 0.000 0.974 257 S CA 0.103 58.172 58.200 -0.218 0.000 0.942 257 S CB -0.247 62.864 63.200 -0.148 0.000 0.766 257 S HN 0.357 nan 8.310 nan 0.000 0.536 258 L N 2.156 123.164 121.223 -0.358 0.000 2.796 258 L HA 0.389 4.729 4.340 0.000 0.000 0.235 258 L C 1.407 177.614 176.870 -1.106 0.000 1.344 258 L CA -0.026 54.434 54.840 -0.634 0.000 1.245 258 L CB -0.743 41.265 42.059 -0.085 0.000 1.556 258 L HN 0.508 nan 8.230 nan 0.000 0.423 259 G N 0.463 108.556 108.800 -1.178 0.000 2.168 259 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 259 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 259 G C -0.068 174.688 174.900 -0.240 0.000 0.997 259 G CA -0.105 44.581 45.100 -0.691 0.000 0.708 259 G HN 0.283 nan 8.290 nan 0.000 0.520 260 L N 1.839 122.967 121.223 -0.158 0.000 2.350 260 L HA 0.497 4.837 4.340 0.000 0.000 0.275 260 L C -1.334 175.561 176.870 0.041 0.000 1.099 260 L CA -2.302 52.537 54.840 -0.001 0.000 0.808 260 L CB 0.713 42.830 42.059 0.097 0.000 1.149 260 L HN -0.051 nan 8.230 nan 0.000 0.442 261 P HA 0.097 nan 4.420 nan 0.000 0.268 261 P C 0.635 178.044 177.300 0.182 0.000 1.204 261 P CA -0.175 62.982 63.100 0.095 0.000 0.768 261 P CB 0.603 32.346 31.700 0.071 0.000 0.842 262 M N 1.944 121.635 119.600 0.151 0.000 2.149 262 M HA -0.096 4.384 4.480 0.000 0.000 0.261 262 M C 1.661 178.132 176.300 0.286 0.000 1.064 262 M CA 1.829 57.254 55.300 0.208 0.000 1.102 262 M CB -1.217 31.449 32.600 0.109 0.000 1.369 262 M HN 0.695 nan 8.290 nan 0.000 0.408 263 G N 0.606 109.515 108.800 0.181 0.000 2.361 263 G HA2 -0.310 3.650 3.960 0.000 0.000 0.294 263 G HA3 -0.310 3.650 3.960 0.000 0.000 0.294 263 G C 0.278 175.301 174.900 0.204 0.000 1.004 263 G CA 0.385 45.567 45.100 0.136 0.000 0.870 263 G HN 0.614 nan 8.290 nan 0.000 0.510 264 F N -1.797 118.170 119.950 0.030 0.000 3.100 264 F HA -0.179 4.348 4.527 0.000 0.000 0.283 264 F C 1.623 177.437 175.800 0.025 0.000 0.900 264 F CA 2.430 60.440 58.000 0.017 0.000 1.010 264 F CB -1.054 37.946 39.000 -0.001 0.000 1.029 264 F HN 1.830 nan 8.300 nan 0.000 0.637 265 G N -0.949 107.864 108.800 0.021 0.000 2.211 265 G HA2 0.384 4.344 3.960 0.000 0.000 0.201 265 G HA3 0.384 4.344 3.960 0.000 0.000 0.201 265 G C 0.997 175.813 174.900 -0.139 0.000 0.997 265 G CA 0.458 45.541 45.100 -0.027 0.000 0.652 265 G HN 2.062 nan 8.290 nan 0.000 0.500 266 G N -0.605 108.000 108.800 -0.325 0.000 2.340 266 G HA2 0.672 4.632 3.960 0.000 0.000 0.298 266 G HA3 0.672 4.632 3.960 0.000 0.000 0.298 266 G C -3.217 171.488 174.900 -0.324 0.000 1.498 266 G CA 0.238 45.009 45.100 -0.549 0.000 0.847 266 G HN 0.668 nan 8.290 nan 0.000 0.594 267 P HA 0.600 nan 4.420 nan 0.000 0.284 267 P C -0.679 176.400 177.300 -0.368 0.000 1.258 267 P CA -0.149 62.771 63.100 -0.300 0.000 0.824 267 P CB 2.044 33.680 31.700 -0.106 0.000 1.038 268 H N 0.206 119.312 119.070 0.059 0.000 4.071 268 H HA 0.691 5.247 4.556 0.000 0.000 0.384 268 H C -0.471 174.986 175.328 0.214 0.000 1.441 268 H CA -0.406 55.698 56.048 0.094 0.000 1.200 268 H CB 0.708 30.455 29.762 -0.024 0.000 0.860 268 H HN 0.500 nan 8.280 nan 0.000 0.765 269 F N -1.599 118.450 119.950 0.164 0.000 2.773 269 F HA 0.704 5.231 4.527 0.000 0.000 0.314 269 F C -0.964 174.892 175.800 0.093 0.000 1.160 269 F CA -0.985 57.068 58.000 0.089 0.000 0.920 269 F CB 1.059 40.083 39.000 0.040 0.000 1.323 269 F HN 0.557 nan 8.300 nan 0.000 0.457 270 G N 0.672 109.584 108.800 0.186 0.000 2.482 270 G HA2 0.659 4.619 3.960 0.000 0.000 0.317 270 G HA3 0.659 4.619 3.960 0.000 0.000 0.317 270 G C -2.036 173.026 174.900 0.271 0.000 1.241 270 G CA -0.917 44.179 45.100 -0.005 0.000 0.967 270 G HN 0.974 nan 8.290 nan 0.000 0.482 271 F N 0.526 120.562 119.950 0.142 0.000 2.522 271 F HA 0.856 5.383 4.527 0.000 0.000 0.324 271 F C -1.248 174.599 175.800 0.078 0.000 1.077 271 F CA -2.173 55.958 58.000 0.218 0.000 0.944 271 F CB 2.243 41.397 39.000 0.256 0.000 1.175 271 F HN 0.414 nan 8.300 nan 0.000 0.468 272 L N 3.480 124.887 121.223 0.306 0.000 2.446 272 L HA 0.863 5.203 4.340 0.000 0.000 0.268 272 L C -1.283 175.701 176.870 0.189 0.000 0.975 272 L CA -0.775 54.157 54.840 0.154 0.000 0.848 272 L CB 0.975 43.061 42.059 0.044 0.000 1.225 272 L HN 1.080 nan 8.230 nan 0.000 0.410 273 A N 3.058 126.002 122.820 0.207 0.000 2.356 273 A HA 0.955 5.275 4.320 0.000 0.000 0.323 273 A C -0.290 177.362 177.584 0.113 0.000 1.119 273 A CA 0.071 52.184 52.037 0.128 0.000 0.790 273 A CB 1.835 20.896 19.000 0.101 0.000 1.273 273 A HN 0.780 nan 8.150 nan 0.000 0.452 274 T N -0.242 114.372 114.554 0.101 0.000 2.649 274 T HA 0.478 4.828 4.350 0.000 0.000 0.305 274 T C -1.323 173.439 174.700 0.103 0.000 1.409 274 T CA -0.483 61.704 62.100 0.146 0.000 1.021 274 T CB 0.624 69.620 68.868 0.214 0.000 1.726 274 T HN 0.556 nan 8.240 nan 0.000 0.475 275 K N 1.785 122.253 120.400 0.113 0.000 2.144 275 K HA 0.437 4.757 4.320 0.000 0.000 0.270 275 K C 0.991 177.534 176.600 -0.096 0.000 1.005 275 K CA -0.320 55.917 56.287 -0.083 0.000 0.932 275 K CB 0.936 33.214 32.500 -0.370 0.000 1.021 275 K HN 0.532 nan 8.250 nan 0.000 0.462 276 K N 1.665 122.005 120.400 -0.100 0.000 2.209 276 K HA -0.128 4.192 4.320 0.000 0.000 0.204 276 K C 1.375 177.920 176.600 -0.091 0.000 1.048 276 K CA 1.402 57.654 56.287 -0.058 0.000 0.940 276 K CB 0.010 32.484 32.500 -0.044 0.000 0.729 276 K HN 0.655 nan 8.250 nan 0.000 0.451 277 A N 0.199 122.877 122.820 -0.237 0.000 2.070 277 A HA -0.097 4.223 4.320 0.000 0.000 0.220 277 A C 1.081 178.574 177.584 -0.152 0.000 1.159 277 A CA 0.991 52.863 52.037 -0.275 0.000 0.656 277 A CB -0.350 18.366 19.000 -0.474 0.000 0.800 277 A HN 0.317 nan 8.150 nan 0.000 0.453 278 F N -1.611 118.354 119.950 0.025 0.000 2.639 278 F HA 0.197 4.724 4.527 0.000 0.000 0.300 278 F C 1.755 177.571 175.800 0.027 0.000 1.109 278 F CA -0.827 57.188 58.000 0.026 0.000 1.335 278 F CB -0.667 38.350 39.000 0.029 0.000 1.014 278 F HN 0.062 nan 8.300 nan 0.000 0.537 279 V N 0.705 120.714 119.914 0.160 0.000 2.469 279 V HA -0.241 3.879 4.120 0.000 0.000 0.251 279 V C 2.832 178.988 176.094 0.104 0.000 1.064 279 V CA 1.859 64.227 62.300 0.113 0.000 1.066 279 V CB -0.236 31.631 31.823 0.073 0.000 0.667 279 V HN 0.288 nan 8.190 nan 0.000 0.461 280 R N -0.398 120.166 120.500 0.107 0.000 2.120 280 R HA -0.117 4.223 4.340 0.000 0.000 0.234 280 R C 1.956 178.302 176.300 0.076 0.000 1.123 280 R CA 1.537 57.688 56.100 0.084 0.000 0.975 280 R CB -0.215 30.134 30.300 0.082 0.000 0.866 280 R HN 0.566 nan 8.270 nan 0.000 0.446 281 Q N 0.134 119.986 119.800 0.087 0.000 2.360 281 Q HA 0.055 4.395 4.340 0.000 0.000 0.202 281 Q C 0.198 176.228 176.000 0.050 0.000 0.915 281 Q CA -0.208 55.628 55.803 0.055 0.000 0.943 281 Q CB 0.053 28.809 28.738 0.029 0.000 1.064 281 Q HN 0.106 nan 8.270 nan 0.000 0.511 282 L N 4.087 125.352 121.223 0.070 0.000 2.513 282 L HA 0.112 4.452 4.340 0.000 0.000 0.272 282 L C -2.275 174.621 176.870 0.044 0.000 1.187 282 L CA -0.902 53.974 54.840 0.060 0.000 0.895 282 L CB 0.472 42.576 42.059 0.076 0.000 1.147 282 L HN -0.073 nan 8.230 nan 0.000 0.483 283 P HA 0.568 nan 4.420 nan 0.000 0.285 283 P C -0.348 176.959 177.300 0.012 0.000 1.280 283 P CA -0.004 63.106 63.100 0.017 0.000 0.862 283 P CB 1.738 33.436 31.700 -0.004 0.000 1.153 284 G N 0.609 109.415 108.800 0.010 0.000 2.685 284 G HA2 -0.144 3.816 3.960 0.000 0.000 0.387 284 G HA3 -0.144 3.816 3.960 0.000 0.000 0.387 284 G C -0.765 174.154 174.900 0.033 0.000 1.324 284 G CA -0.823 44.279 45.100 0.003 0.000 0.878 284 G HN 0.672 nan 8.290 nan 0.000 0.527 285 R N -1.094 119.421 120.500 0.025 0.000 2.582 285 R HA 0.665 5.005 4.340 0.000 0.000 0.271 285 R C -0.060 176.276 176.300 0.060 0.000 1.078 285 R CA -0.302 55.821 56.100 0.038 0.000 1.127 285 R CB 0.722 31.019 30.300 -0.004 0.000 1.038 285 R HN 0.514 nan 8.270 nan 0.000 0.500 286 L N 2.251 123.521 121.223 0.077 0.000 2.516 286 L HA 0.363 4.703 4.340 0.000 0.000 0.267 286 L C -1.266 175.679 176.870 0.126 0.000 0.957 286 L CA -0.870 54.030 54.840 0.100 0.000 0.860 286 L CB 2.240 44.357 42.059 0.096 0.000 1.265 286 L HN 0.347 nan 8.230 nan 0.000 0.403 287 V N 2.640 122.655 119.914 0.169 0.000 2.532 287 V HA 0.552 4.672 4.120 0.000 0.000 0.295 287 V C 0.060 176.353 176.094 0.332 0.000 1.041 287 V CA -0.276 62.164 62.300 0.232 0.000 0.926 287 V CB 1.814 33.795 31.823 0.264 0.000 0.992 287 V HN 0.772 nan 8.190 nan 0.000 0.457 288 S N 2.779 118.640 115.700 0.269 0.000 2.548 288 S HA 0.475 4.945 4.470 0.000 0.000 0.286 288 S C -0.639 174.000 174.600 0.065 0.000 1.098 288 S CA -0.679 57.659 58.200 0.230 0.000 0.930 288 S CB 1.685 64.964 63.200 0.131 0.000 1.070 288 S HN 0.873 nan 8.310 nan 0.000 0.480 289 E N 1.562 121.691 120.200 -0.119 0.000 2.373 289 E HA 0.484 4.834 4.350 0.000 0.000 0.263 289 E C -0.123 176.272 176.600 -0.341 0.000 1.073 289 E CA -0.019 56.045 56.400 -0.559 0.000 0.894 289 E CB 1.032 30.354 29.700 -0.631 0.000 1.008 289 E HN 0.659 nan 8.360 nan 0.000 0.420 290 T N 1.478 115.775 114.554 -0.429 0.000 2.646 290 T HA 0.408 4.758 4.350 0.000 0.000 0.297 290 T C -1.867 172.680 174.700 -0.256 0.000 1.363 290 T CA -0.384 61.570 62.100 -0.243 0.000 1.056 290 T CB 1.166 69.947 68.868 -0.146 0.000 1.779 290 T HN 0.295 nan 8.240 nan 0.000 0.459 291 V N 1.877 121.693 119.914 -0.162 0.000 3.049 291 V HA 0.622 4.742 4.120 0.000 0.000 0.309 291 V C -1.309 174.730 176.094 -0.092 0.000 1.148 291 V CA -0.494 61.724 62.300 -0.136 0.000 0.990 291 V CB 2.168 33.929 31.823 -0.104 0.000 1.039 291 V HN 1.114 nan 8.190 nan 0.000 0.430 292 D N 2.829 123.183 120.400 -0.077 0.000 2.506 292 D HA 0.136 4.776 4.640 0.000 0.000 0.272 292 D C 1.195 177.473 176.300 -0.037 0.000 1.214 292 D CA 0.174 54.145 54.000 -0.049 0.000 1.067 292 D CB 1.237 42.014 40.800 -0.040 0.000 1.117 292 D HN 0.276 nan 8.370 nan 0.000 0.578 293 V N -0.412 119.486 119.914 -0.025 0.000 2.660 293 V HA -0.210 3.910 4.120 0.000 0.000 0.257 293 V C 1.352 177.433 176.094 -0.020 0.000 1.088 293 V CA 2.091 64.379 62.300 -0.020 0.000 1.106 293 V CB -0.621 31.195 31.823 -0.013 0.000 0.686 293 V HN 0.557 nan 8.190 nan 0.000 0.481 294 E N -1.052 119.134 120.200 -0.023 0.000 2.501 294 E HA 0.319 4.669 4.350 0.000 0.000 0.200 294 E C 1.316 177.900 176.600 -0.027 0.000 1.016 294 E CA 0.477 56.865 56.400 -0.021 0.000 0.921 294 E CB 0.468 30.158 29.700 -0.017 0.000 1.034 294 E HN 0.675 nan 8.360 nan 0.000 0.468 295 G N 2.297 111.076 108.800 -0.035 0.000 2.159 295 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 295 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 295 G C 0.205 175.073 174.900 -0.054 0.000 0.977 295 G CA -0.164 44.910 45.100 -0.043 0.000 0.652 295 G HN 0.165 nan 8.290 nan 0.000 0.531 296 R N 0.160 120.628 120.500 -0.053 0.000 2.543 296 R HA 0.383 4.723 4.340 0.000 0.000 0.277 296 R C 0.991 177.230 176.300 -0.100 0.000 1.074 296 R CA -0.502 55.563 56.100 -0.059 0.000 1.076 296 R CB 0.647 30.922 30.300 -0.043 0.000 0.993 296 R HN 0.391 nan 8.270 nan 0.000 0.459 297 R N 0.872 121.301 120.500 -0.118 0.000 2.570 297 R HA 0.159 4.499 4.340 0.000 0.000 0.277 297 R C -0.364 175.772 176.300 -0.272 0.000 1.039 297 R CA 0.444 56.412 56.100 -0.221 0.000 1.065 297 R CB 0.513 30.692 30.300 -0.201 0.000 0.964 297 R HN 0.815 nan 8.270 nan 0.000 0.428 298 G N 2.469 110.992 108.800 -0.461 0.000 2.695 298 G HA2 0.596 4.556 3.960 0.000 0.000 0.290 298 G HA3 0.596 4.556 3.960 0.000 0.000 0.290 298 G C -1.796 172.651 174.900 -0.754 0.000 1.410 298 G CA -0.721 44.141 45.100 -0.398 0.000 0.844 298 G HN 0.428 nan 8.290 nan 0.000 0.478 299 F N -0.394 119.493 119.950 -0.106 0.000 2.563 299 F HA 0.801 5.328 4.527 0.000 0.000 0.316 299 F C 0.052 175.823 175.800 -0.048 0.000 1.076 299 F CA -0.813 57.114 58.000 -0.121 0.000 0.921 299 F CB 2.683 41.602 39.000 -0.135 0.000 1.209 299 F HN 0.425 nan 8.300 nan 0.000 0.462 300 I N 2.210 122.864 120.570 0.139 0.000 2.908 300 I HA 0.328 4.498 4.170 0.000 0.000 0.300 300 I C -1.696 174.489 176.117 0.113 0.000 1.385 300 I CA -0.881 60.480 61.300 0.102 0.000 1.004 300 I CB 1.515 39.549 38.000 0.056 0.000 1.309 300 I HN 0.259 nan 8.210 nan 0.000 0.449 301 L N 4.159 125.443 121.223 0.102 0.000 2.453 301 L HA 0.332 4.672 4.340 0.000 0.000 0.272 301 L C 0.363 177.300 176.870 0.111 0.000 1.182 301 L CA 0.786 55.689 54.840 0.106 0.000 0.858 301 L CB 0.468 42.591 42.059 0.107 0.000 1.120 301 L HN 0.713 nan 8.230 nan 0.000 0.474 302 T N 2.607 117.226 114.554 0.109 0.000 2.804 302 T HA 0.517 4.867 4.350 0.000 0.000 0.290 302 T C 0.275 175.032 174.700 0.094 0.000 1.099 302 T CA -0.621 61.537 62.100 0.097 0.000 1.011 302 T CB 0.744 69.665 68.868 0.088 0.000 1.291 302 T HN 0.500 nan 8.240 nan 0.000 0.523 303 L N 1.677 122.949 121.223 0.082 0.000 3.739 303 L HA -0.221 4.119 4.340 0.000 0.000 0.442 303 L C 1.340 178.260 176.870 0.084 0.000 1.241 303 L CA 0.433 55.318 54.840 0.075 0.000 0.819 303 L CB -1.199 40.904 42.059 0.072 0.000 1.679 303 L HN 0.789 nan 8.230 nan 0.000 0.889 304 Q N -0.107 119.751 119.800 0.097 0.000 2.515 304 Q HA -0.023 4.317 4.340 0.000 0.000 0.212 304 Q C 2.130 178.189 176.000 0.099 0.000 0.970 304 Q CA 0.820 56.693 55.803 0.116 0.000 0.941 304 Q CB 0.129 28.958 28.738 0.151 0.000 0.998 304 Q HN 0.774 nan 8.270 nan 0.000 0.518 305 A N 0.780 123.644 122.820 0.073 0.000 2.168 305 A HA -0.107 4.213 4.320 0.000 0.000 0.215 305 A C 1.757 179.371 177.584 0.050 0.000 1.152 305 A CA 0.596 52.664 52.037 0.051 0.000 0.716 305 A CB -0.044 18.980 19.000 0.039 0.000 0.794 305 A HN 0.225 nan 8.150 nan 0.000 0.465 306 R N -0.012 120.525 120.500 0.061 0.000 2.240 306 R HA 0.088 4.428 4.340 0.000 0.000 0.203 306 R C 0.055 176.391 176.300 0.061 0.000 1.011 306 R CA 0.424 56.558 56.100 0.057 0.000 1.007 306 R CB 0.135 30.471 30.300 0.060 0.000 0.911 306 R HN 0.593 nan 8.270 nan 0.000 0.468 307 E N 0.396 120.644 120.200 0.080 0.000 2.250 307 E HA -0.009 4.341 4.350 0.000 0.000 0.265 307 E C 0.529 177.187 176.600 0.097 0.000 1.033 307 E CA -0.434 56.024 56.400 0.096 0.000 0.888 307 E CB 1.170 30.948 29.700 0.131 0.000 1.151 307 E HN 0.030 nan 8.360 nan 0.000 0.412 308 Q N 0.776 120.640 119.800 0.106 0.000 2.152 308 Q HA -0.309 4.031 4.340 0.000 0.000 0.206 308 Q C 1.754 177.820 176.000 0.110 0.000 0.985 308 Q CA 1.837 57.699 55.803 0.098 0.000 0.863 308 Q CB -0.654 28.148 28.738 0.106 0.000 0.904 308 Q HN 0.725 nan 8.270 nan 0.000 0.422 309 Y N 0.796 121.116 120.300 0.032 0.000 2.128 309 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 309 Y C 1.810 177.712 175.900 0.004 0.000 1.154 309 Y CA 1.762 59.867 58.100 0.008 0.000 1.149 309 Y CB -0.157 38.289 38.460 -0.023 0.000 0.976 309 Y HN 0.170 nan 8.280 nan 0.000 0.505 310 I N -0.857 119.635 120.570 -0.130 0.000 2.339 310 I HA -0.119 4.051 4.170 0.000 0.000 0.245 310 I C 2.214 178.255 176.117 -0.127 0.000 1.096 310 I CA 1.045 62.218 61.300 -0.212 0.000 1.408 310 I CB -0.211 37.769 38.000 -0.034 0.000 1.092 310 I HN -0.025 nan 8.210 nan 0.000 0.423 311 R N 0.644 121.118 120.500 -0.044 0.000 2.280 311 R HA 0.110 4.450 4.340 0.000 0.000 0.195 311 R C 1.034 177.320 176.300 -0.023 0.000 0.935 311 R CA 0.193 56.278 56.100 -0.025 0.000 1.033 311 R CB -0.096 30.208 30.300 0.006 0.000 0.964 311 R HN 0.139 nan 8.270 nan 0.000 0.489 312 R N -1.588 118.898 120.500 -0.022 0.000 3.707 312 R HA -0.350 3.990 4.340 0.000 0.000 0.504 312 R C 1.485 177.788 176.300 0.004 0.000 0.241 312 R CA 1.881 57.975 56.100 -0.009 0.000 1.576 312 R CB -1.822 28.459 30.300 -0.031 0.000 0.924 312 R HN 0.272 nan 8.270 nan 0.000 0.597 313 A N 0.808 123.628 122.820 -0.001 0.000 2.042 313 A HA -0.204 4.116 4.320 0.000 0.000 0.222 313 A C 1.599 179.187 177.584 0.006 0.000 1.167 313 A CA 2.148 54.187 52.037 0.003 0.000 0.649 313 A CB -0.398 18.601 19.000 -0.001 0.000 0.809 313 A HN 0.431 nan 8.150 nan 0.000 0.457 314 K N -0.513 119.890 120.400 0.004 0.000 2.397 314 K HA 0.396 4.716 4.320 0.000 0.000 0.202 314 K C 0.434 177.044 176.600 0.016 0.000 1.022 314 K CA 0.167 56.459 56.287 0.008 0.000 1.141 314 K CB 0.289 32.792 32.500 0.004 0.000 0.857 314 K HN 0.436 nan 8.250 nan 0.000 0.514 315 A N 1.518 124.350 122.820 0.021 0.000 2.445 315 A HA 0.039 4.359 4.320 0.000 0.000 0.242 315 A C 0.940 178.543 177.584 0.033 0.000 1.075 315 A CA -0.096 51.959 52.037 0.031 0.000 0.777 315 A CB 0.412 19.437 19.000 0.042 0.000 1.013 315 A HN 0.049 nan 8.150 nan 0.000 0.493 316 K N 0.306 120.727 120.400 0.035 0.000 2.360 316 K HA -0.006 4.314 4.320 0.000 0.000 0.201 316 K C 0.635 177.256 176.600 0.035 0.000 1.046 316 K CA 1.319 57.625 56.287 0.032 0.000 0.945 316 K CB -0.409 32.110 32.500 0.031 0.000 0.750 316 K HN 0.675 nan 8.250 nan 0.000 0.464 317 S N 0.110 115.834 115.700 0.041 0.000 2.578 317 S HA 0.158 4.628 4.470 0.000 0.000 0.272 317 S C -0.336 174.298 174.600 0.056 0.000 1.145 317 S CA -0.644 57.586 58.200 0.049 0.000 0.835 317 S CB 0.762 63.981 63.200 0.031 0.000 1.104 317 S HN 0.203 nan 8.310 nan 0.000 0.458 318 N N 2.367 121.109 118.700 0.071 0.000 2.398 318 N HA 0.068 4.808 4.740 0.000 0.000 0.188 318 N C 0.675 176.242 175.510 0.096 0.000 1.122 318 N CA -0.097 53.001 53.050 0.080 0.000 0.866 318 N CB -0.473 38.062 38.487 0.080 0.000 0.970 318 N HN 0.703 nan 8.380 nan 0.000 0.462 319 I N 0.913 121.527 120.570 0.072 0.000 2.826 319 I HA -0.144 4.026 4.170 0.000 0.000 0.295 319 I C 0.236 176.400 176.117 0.078 0.000 1.213 319 I CA 0.651 61.983 61.300 0.053 0.000 1.436 319 I CB 0.616 38.551 38.000 -0.108 0.000 1.348 319 I HN 0.128 nan 8.210 nan 0.000 0.570 320 T N 4.101 118.726 114.554 0.120 0.000 3.216 320 T HA 0.096 4.446 4.350 0.000 0.000 0.167 320 T C 0.266 175.026 174.700 0.100 0.000 0.905 320 T CA -0.170 62.004 62.100 0.124 0.000 1.042 320 T CB 0.067 69.027 68.868 0.153 0.000 1.787 320 T HN 0.547 nan 8.240 nan 0.000 0.355 321 T N 4.181 118.816 114.554 0.135 0.000 2.934 321 T HA 0.202 4.552 4.350 0.000 0.000 0.306 321 T C 0.562 175.359 174.700 0.162 0.000 1.042 321 T CA -0.133 62.033 62.100 0.109 0.000 1.145 321 T CB 0.198 69.144 68.868 0.130 0.000 0.982 321 T HN 0.544 nan 8.240 nan 0.000 0.544 322 N N 2.032 120.776 118.700 0.072 0.000 2.677 322 N HA 0.575 5.315 4.740 0.000 0.000 0.256 322 N C -0.435 175.142 175.510 0.113 0.000 1.441 322 N CA -0.541 52.548 53.050 0.066 0.000 0.902 322 N CB 0.221 38.679 38.487 -0.049 0.000 1.540 322 N HN 0.522 nan 8.380 nan 0.000 0.382 323 A N -1.050 121.788 122.820 0.031 0.000 2.992 323 A HA 0.301 4.621 4.320 0.000 0.000 0.263 323 A C 0.822 178.333 177.584 -0.120 0.000 0.928 323 A CA -0.290 51.765 52.037 0.030 0.000 1.061 323 A CB 0.014 19.101 19.000 0.146 0.000 1.173 323 A HN 0.420 nan 8.150 nan 0.000 0.482 324 Q N -0.100 119.605 119.800 -0.158 0.000 2.045 324 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 324 Q C 1.738 177.560 176.000 -0.296 0.000 0.991 324 Q CA 2.402 58.049 55.803 -0.260 0.000 0.851 324 Q CB -0.314 28.304 28.738 -0.200 0.000 0.911 324 Q HN 0.692 nan 8.270 nan 0.000 0.418 325 L N -0.097 121.014 121.223 -0.187 0.000 2.046 325 L HA -0.157 4.183 4.340 0.000 0.000 0.208 325 L C 2.207 178.951 176.870 -0.210 0.000 1.077 325 L CA 2.591 57.326 54.840 -0.175 0.000 0.747 325 L CB -1.137 40.873 42.059 -0.082 0.000 0.896 325 L HN 0.548 nan 8.230 nan 0.000 0.432 326 T N -3.187 111.272 114.554 -0.158 0.000 2.867 326 T HA -0.057 4.293 4.350 0.000 0.000 0.268 326 T C 1.878 176.332 174.700 -0.410 0.000 1.057 326 T CA 0.863 62.907 62.100 -0.093 0.000 1.136 326 T CB -0.794 68.151 68.868 0.129 0.000 0.874 326 T HN 0.353 nan 8.240 nan 0.000 0.466 327 A N 1.394 123.732 122.820 -0.803 0.000 1.930 327 A HA 0.179 4.499 4.320 0.000 0.000 0.217 327 A C 2.236 179.238 177.584 -0.969 0.000 1.175 327 A CA 0.968 52.045 52.037 -1.601 0.000 0.627 327 A CB -0.766 17.263 19.000 -1.618 0.000 0.815 327 A HN 0.406 nan 8.150 nan 0.000 0.443 328 L N -0.793 120.055 121.223 -0.625 0.000 2.141 328 L HA -0.060 4.280 4.340 0.000 0.000 0.209 328 L C 2.623 179.319 176.870 -0.291 0.000 1.094 328 L CA 1.595 56.181 54.840 -0.424 0.000 0.763 328 L CB -0.726 41.065 42.059 -0.445 0.000 0.908 328 L HN 0.393 nan 8.230 nan 0.000 0.437 329 M N -1.508 117.945 119.600 -0.244 0.000 2.117 329 M HA -0.119 4.361 4.480 0.000 0.000 0.262 329 M C 2.234 178.529 176.300 -0.008 0.000 1.065 329 M CA 1.775 57.014 55.300 -0.102 0.000 1.114 329 M CB -0.932 31.642 32.600 -0.044 0.000 1.361 329 M HN 0.356 nan 8.290 nan 0.000 0.408 330 G N -0.039 108.748 108.800 -0.023 0.000 2.418 330 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 330 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 330 G C 1.618 176.614 174.900 0.159 0.000 1.158 330 G CA 0.992 46.195 45.100 0.171 0.000 0.771 330 G HN 0.539 nan 8.290 nan 0.000 0.545 331 A N 0.578 123.433 122.820 0.059 0.000 1.933 331 A HA 0.042 4.362 4.320 0.000 0.000 0.218 331 A C 2.462 180.061 177.584 0.026 0.000 1.175 331 A CA 1.783 53.860 52.037 0.066 0.000 0.628 331 A CB -0.340 18.693 19.000 0.056 0.000 0.814 331 A HN 0.396 nan 8.150 nan 0.000 0.444 332 M N -2.432 117.167 119.600 -0.002 0.000 2.175 332 M HA -0.107 4.373 4.480 0.000 0.000 0.264 332 M C 2.220 178.553 176.300 0.054 0.000 1.063 332 M CA 1.752 57.050 55.300 -0.004 0.000 1.119 332 M CB -0.460 32.119 32.600 -0.036 0.000 1.377 332 M HN 0.598 nan 8.290 nan 0.000 0.415 333 Y N 1.151 121.441 120.300 -0.017 0.000 2.114 333 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 333 Y C 2.007 177.907 175.900 0.001 0.000 1.143 333 Y CA 1.502 59.603 58.100 0.001 0.000 1.135 333 Y CB -0.172 38.301 38.460 0.021 0.000 0.980 333 Y HN 0.004 nan 8.280 nan 0.000 0.499 334 L N 0.275 121.569 121.223 0.119 0.000 2.042 334 L HA -0.201 4.139 4.340 0.000 0.000 0.210 334 L C 2.663 179.495 176.870 -0.063 0.000 1.076 334 L CA 2.049 56.897 54.840 0.013 0.000 0.749 334 L CB -1.918 40.169 42.059 0.047 0.000 0.893 334 L HN 0.401 nan 8.230 nan 0.000 0.432 335 A N -1.077 121.717 122.820 -0.044 0.000 1.930 335 A HA -0.046 4.274 4.320 0.000 0.000 0.217 335 A C 2.465 180.006 177.584 -0.071 0.000 1.175 335 A CA 1.482 53.488 52.037 -0.051 0.000 0.627 335 A CB -0.647 18.333 19.000 -0.034 0.000 0.815 335 A HN 0.387 nan 8.150 nan 0.000 0.443 336 A N -0.502 122.260 122.820 -0.096 0.000 1.930 336 A HA 0.046 4.366 4.320 0.000 0.000 0.217 336 A C 2.123 179.615 177.584 -0.153 0.000 1.175 336 A CA 1.449 53.419 52.037 -0.112 0.000 0.627 336 A CB -0.405 18.525 19.000 -0.117 0.000 0.815 336 A HN 0.455 nan 8.150 nan 0.000 0.443 337 L N -1.804 119.275 121.223 -0.240 0.000 2.253 337 L HA 0.275 4.615 4.340 0.000 0.000 0.205 337 L C 1.478 178.271 176.870 -0.128 0.000 1.078 337 L CA 0.482 55.189 54.840 -0.221 0.000 0.805 337 L CB -0.623 41.222 42.059 -0.357 0.000 0.963 337 L HN 0.645 nan 8.230 nan 0.000 0.459 338 G N 0.172 108.907 108.800 -0.109 0.000 2.796 338 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 338 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 338 G C -1.969 172.896 174.900 -0.058 0.000 1.381 338 G CA -0.220 44.839 45.100 -0.069 0.000 0.867 338 G HN 0.092 nan 8.290 nan 0.000 0.552 339 P HA -0.078 nan 4.420 nan 0.000 0.216 339 P C 1.312 178.598 177.300 -0.024 0.000 1.153 339 P CA 2.029 65.110 63.100 -0.032 0.000 0.848 339 P CB 0.141 31.824 31.700 -0.028 0.000 0.787 340 E N 0.319 120.504 120.200 -0.025 0.000 2.112 340 E HA -0.042 4.308 4.350 0.000 0.000 0.190 340 E C 2.313 178.900 176.600 -0.022 0.000 0.979 340 E CA 1.549 57.938 56.400 -0.019 0.000 0.814 340 E CB -1.368 28.322 29.700 -0.018 0.000 0.762 340 E HN 0.174 nan 8.360 nan 0.000 0.460 341 G N 0.661 109.438 108.800 -0.039 0.000 2.422 341 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 341 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 341 G C 1.501 176.374 174.900 -0.045 0.000 1.146 341 G CA 0.900 45.970 45.100 -0.050 0.000 0.769 341 G HN 0.343 nan 8.290 nan 0.000 0.547 342 L N 0.448 121.644 121.223 -0.045 0.000 2.093 342 L HA 0.159 4.499 4.340 0.000 0.000 0.208 342 L C 2.736 179.626 176.870 0.033 0.000 1.085 342 L CA 1.858 56.694 54.840 -0.005 0.000 0.755 342 L CB -0.461 41.600 42.059 0.003 0.000 0.904 342 L HN 0.233 nan 8.230 nan 0.000 0.435 343 R N -0.440 120.073 120.500 0.021 0.000 2.081 343 R HA -0.178 4.162 4.340 0.000 0.000 0.235 343 R C 2.078 178.397 176.300 0.032 0.000 1.131 343 R CA 1.833 57.954 56.100 0.035 0.000 0.960 343 R CB -0.172 30.140 30.300 0.020 0.000 0.856 343 R HN 0.523 nan 8.270 nan 0.000 0.436 344 E N -0.314 119.896 120.200 0.017 0.000 2.047 344 E HA -0.156 4.194 4.350 0.000 0.000 0.191 344 E C 2.049 178.665 176.600 0.027 0.000 0.987 344 E CA 1.485 57.892 56.400 0.013 0.000 0.799 344 E CB 0.009 29.712 29.700 0.004 0.000 0.752 344 E HN 0.145 nan 8.360 nan 0.000 0.449 345 V N 1.645 121.585 119.914 0.044 0.000 2.255 345 V HA -0.309 3.811 4.120 0.000 0.000 0.247 345 V C 2.395 178.540 176.094 0.084 0.000 1.051 345 V CA 1.992 64.340 62.300 0.080 0.000 1.018 345 V CB -0.828 31.064 31.823 0.115 0.000 0.641 345 V HN 0.335 nan 8.190 nan 0.000 0.445 346 A N -0.329 122.545 122.820 0.090 0.000 1.883 346 A HA -0.206 4.114 4.320 0.000 0.000 0.217 346 A C 2.233 179.809 177.584 -0.013 0.000 1.186 346 A CA 2.084 54.186 52.037 0.108 0.000 0.624 346 A CB -0.647 18.480 19.000 0.212 0.000 0.822 346 A HN 0.502 nan 8.150 nan 0.000 0.444 347 L N -1.115 120.102 121.223 -0.011 0.000 2.046 347 L HA -0.213 4.127 4.340 0.000 0.000 0.208 347 L C 2.646 179.461 176.870 -0.092 0.000 1.077 347 L CA 1.886 56.680 54.840 -0.077 0.000 0.747 347 L CB -0.390 41.647 42.059 -0.038 0.000 0.896 347 L HN 0.345 nan 8.230 nan 0.000 0.432 348 K N 0.465 120.848 120.400 -0.028 0.000 2.057 348 K HA -0.160 4.160 4.320 0.000 0.000 0.207 348 K C 2.303 178.907 176.600 0.007 0.000 1.049 348 K CA 1.775 58.059 56.287 -0.005 0.000 0.931 348 K CB -0.306 32.211 32.500 0.028 0.000 0.714 348 K HN 0.358 nan 8.250 nan 0.000 0.440 349 S N -0.780 114.934 115.700 0.023 0.000 2.402 349 S HA -0.092 4.378 4.470 0.000 0.000 0.229 349 S C 2.018 176.603 174.600 -0.025 0.000 1.021 349 S CA 1.208 59.446 58.200 0.064 0.000 0.974 349 S CB -0.601 62.697 63.200 0.163 0.000 0.800 349 S HN 0.042 nan 8.310 nan 0.000 0.484 350 V N 2.294 122.073 119.914 -0.225 0.000 2.307 350 V HA -0.148 3.972 4.120 0.000 0.000 0.245 350 V C 2.834 178.751 176.094 -0.295 0.000 1.045 350 V CA 2.157 64.220 62.300 -0.395 0.000 1.024 350 V CB -0.898 30.505 31.823 -0.701 0.000 0.651 350 V HN 0.636 nan 8.190 nan 0.000 0.449 351 E N -0.187 119.883 120.200 -0.218 0.000 2.038 351 E HA -0.266 4.084 4.350 0.000 0.000 0.195 351 E C 2.282 178.902 176.600 0.033 0.000 1.000 351 E CA 1.695 58.020 56.400 -0.124 0.000 0.803 351 E CB -0.084 29.574 29.700 -0.070 0.000 0.750 351 E HN 0.356 nan 8.360 nan 0.000 0.448 352 M N 0.307 119.959 119.600 0.086 0.000 2.159 352 M HA -0.075 4.405 4.480 0.000 0.000 0.263 352 M C 2.371 178.827 176.300 0.260 0.000 1.063 352 M CA 1.405 56.809 55.300 0.172 0.000 1.110 352 M CB -1.217 31.510 32.600 0.211 0.000 1.374 352 M HN 0.236 nan 8.290 nan 0.000 0.411 353 A N -0.597 122.411 122.820 0.313 0.000 1.898 353 A HA -0.167 4.153 4.320 0.000 0.000 0.216 353 A C 2.014 179.954 177.584 0.593 0.000 1.181 353 A CA 1.376 53.730 52.037 0.527 0.000 0.620 353 A CB -1.098 18.249 19.000 0.579 0.000 0.819 353 A HN 0.583 nan 8.150 nan 0.000 0.442 354 H N -0.541 118.668 119.070 0.231 0.000 2.389 354 H HA -0.050 4.506 4.556 0.000 0.000 0.299 354 H C 1.986 177.368 175.328 0.090 0.000 1.081 354 H CA 1.343 57.460 56.048 0.116 0.000 1.345 354 H CB 0.092 29.802 29.762 -0.086 0.000 1.393 354 H HN 0.474 nan 8.280 nan 0.000 0.520 355 K N 0.450 120.977 120.400 0.211 0.000 2.097 355 K HA -0.120 4.200 4.320 0.000 0.000 0.205 355 K C 2.147 178.797 176.600 0.083 0.000 1.050 355 K CA 0.690 57.047 56.287 0.117 0.000 0.938 355 K CB -0.046 32.513 32.500 0.098 0.000 0.718 355 K HN 0.042 nan 8.250 nan 0.000 0.442 356 L N 1.117 122.420 121.223 0.134 0.000 2.017 356 L HA -0.197 4.143 4.340 0.000 0.000 0.208 356 L C 2.377 179.242 176.870 -0.010 0.000 1.073 356 L CA 1.871 56.754 54.840 0.072 0.000 0.745 356 L CB -0.754 41.414 42.059 0.182 0.000 0.894 356 L HN 0.314 nan 8.230 nan 0.000 0.432 357 H N -0.159 118.776 119.070 -0.225 0.000 2.319 357 H HA -0.192 4.364 4.556 0.000 0.000 0.297 357 H C 1.910 177.039 175.328 -0.332 0.000 1.097 357 H CA 1.896 57.536 56.048 -0.680 0.000 1.285 357 H CB 0.089 29.219 29.762 -1.055 0.000 1.368 357 H HN 0.475 nan 8.280 nan 0.000 0.495 358 A N 1.237 124.028 122.820 -0.049 0.000 1.908 358 A HA -0.129 4.191 4.320 0.000 0.000 0.218 358 A C 2.947 180.454 177.584 -0.127 0.000 1.181 358 A CA 1.510 53.513 52.037 -0.056 0.000 0.627 358 A CB -0.900 18.104 19.000 0.006 0.000 0.818 358 A HN 0.436 nan 8.150 nan 0.000 0.445 359 L N -1.250 119.900 121.223 -0.121 0.000 2.027 359 L HA -0.150 4.190 4.340 0.000 0.000 0.206 359 L C 2.300 179.054 176.870 -0.194 0.000 1.074 359 L CA 0.650 55.409 54.840 -0.136 0.000 0.745 359 L CB -0.492 41.493 42.059 -0.123 0.000 0.898 359 L HN 0.268 nan 8.230 nan 0.000 0.433 360 L N -0.694 120.373 121.223 -0.261 0.000 2.265 360 L HA -0.167 4.173 4.340 0.000 0.000 0.215 360 L C 2.133 178.831 176.870 -0.286 0.000 1.117 360 L CA 1.273 55.927 54.840 -0.310 0.000 0.782 360 L CB -0.761 41.051 42.059 -0.411 0.000 0.914 360 L HN 0.164 nan 8.230 nan 0.000 0.441 361 L N -0.804 120.236 121.223 -0.305 0.000 2.456 361 L HA -0.122 4.218 4.340 0.000 0.000 0.224 361 L C 2.156 178.929 176.870 -0.161 0.000 1.148 361 L CA 1.254 55.941 54.840 -0.255 0.000 0.825 361 L CB -0.614 41.287 42.059 -0.263 0.000 0.937 361 L HN 0.374 nan 8.230 nan 0.000 0.450 362 E N -1.557 118.555 120.200 -0.148 0.000 2.474 362 E HA 0.065 4.415 4.350 0.000 0.000 0.194 362 E C 0.279 176.817 176.600 -0.103 0.000 1.041 362 E CA -0.161 56.173 56.400 -0.109 0.000 0.874 362 E CB 0.465 30.107 29.700 -0.096 0.000 0.914 362 E HN 0.138 nan 8.360 nan 0.000 0.498 363 V N 4.720 124.559 119.914 -0.124 0.000 2.521 363 V HA 0.054 4.174 4.120 0.000 0.000 0.286 363 V C -1.943 174.101 176.094 -0.083 0.000 1.034 363 V CA -1.454 60.780 62.300 -0.110 0.000 1.045 363 V CB 0.223 31.966 31.823 -0.134 0.000 0.974 363 V HN 0.065 nan 8.190 nan 0.000 0.480 364 P HA 0.069 nan 4.420 nan 0.000 0.264 364 P C 0.986 178.261 177.300 -0.042 0.000 1.183 364 P CA 1.270 64.341 63.100 -0.049 0.000 0.763 364 P CB 0.631 32.306 31.700 -0.041 0.000 0.807 365 G N 1.565 110.345 108.800 -0.033 0.000 2.212 365 G HA2 -0.242 3.718 3.960 0.000 0.000 0.266 365 G HA3 -0.242 3.718 3.960 0.000 0.000 0.266 365 G C 0.110 174.996 174.900 -0.022 0.000 0.978 365 G CA 0.103 45.189 45.100 -0.023 0.000 0.632 365 G HN 0.563 nan 8.290 nan 0.000 0.537 366 V N 1.366 121.256 119.914 -0.040 0.000 2.583 366 V HA 0.620 4.740 4.120 0.000 0.000 0.287 366 V C 0.799 176.868 176.094 -0.041 0.000 1.051 366 V CA -0.017 62.257 62.300 -0.043 0.000 1.010 366 V CB 1.283 33.055 31.823 -0.084 0.000 0.988 366 V HN 0.449 nan 8.190 nan 0.000 0.478 367 R N 5.351 125.844 120.500 -0.011 0.000 2.744 367 R HA 0.515 4.855 4.340 0.000 0.000 0.279 367 R C -2.785 173.536 176.300 0.034 0.000 0.977 367 R CA -1.803 54.300 56.100 0.006 0.000 0.906 367 R CB 2.511 32.836 30.300 0.042 0.000 1.197 367 R HN 0.453 nan 8.270 nan 0.000 0.463 368 P HA 0.111 nan 4.420 nan 0.000 0.277 368 P C -0.810 176.600 177.300 0.183 0.000 1.240 368 P CA -0.029 63.117 63.100 0.078 0.000 0.798 368 P CB 1.006 32.743 31.700 0.062 0.000 0.979 369 F N 0.154 120.142 119.950 0.064 0.000 2.102 369 F HA 0.180 4.707 4.527 0.000 0.000 0.254 369 F C 0.561 176.394 175.800 0.055 0.000 0.975 369 F CA 0.453 58.485 58.000 0.054 0.000 1.176 369 F CB -0.259 38.769 39.000 0.047 0.000 1.358 369 F HN 0.069 nan 8.300 nan 0.000 0.728 370 T N 5.383 120.042 114.554 0.174 0.000 2.871 370 T HA 0.156 4.506 4.350 0.000 0.000 0.296 370 T C -2.377 172.331 174.700 0.012 0.000 0.998 370 T CA -0.624 61.508 62.100 0.053 0.000 1.162 370 T CB 0.416 69.308 68.868 0.040 0.000 0.947 370 T HN 0.095 nan 8.240 nan 0.000 0.536 371 P HA 0.331 nan 4.420 nan 0.000 0.278 371 P C -0.528 176.853 177.300 0.136 0.000 1.258 371 P CA -0.808 62.310 63.100 0.030 0.000 0.811 371 P CB 1.128 32.813 31.700 -0.025 0.000 1.063 372 K N 1.411 121.865 120.400 0.090 0.000 2.185 372 K HA 0.355 4.675 4.320 0.000 0.000 0.271 372 K C -1.718 174.897 176.600 0.025 0.000 1.013 372 K CA -1.396 54.910 56.287 0.032 0.000 0.943 372 K CB -0.067 32.385 32.500 -0.080 0.000 0.998 372 K HN 0.470 nan 8.250 nan 0.000 0.468 373 P HA 0.216 nan 4.420 nan 0.000 0.288 373 P C -1.223 176.133 177.300 0.095 0.000 1.267 373 P CA -0.445 62.638 63.100 -0.028 0.000 0.815 373 P CB 0.534 32.239 31.700 0.009 0.000 0.989 374 F N 0.671 120.661 119.950 0.067 0.000 2.618 374 F HA 0.608 5.135 4.527 0.000 0.000 0.332 374 F C 0.129 176.148 175.800 0.364 0.000 1.061 374 F CA -1.263 56.829 58.000 0.153 0.000 0.974 374 F CB 0.281 39.320 39.000 0.066 0.000 1.310 374 F HN 0.167 nan 8.300 nan 0.000 0.491 375 F N 1.226 121.454 119.950 0.464 0.000 2.491 375 F HA 0.291 4.818 4.527 0.000 0.000 0.223 375 F C 1.664 177.750 175.800 0.478 0.000 1.222 375 F CA 0.811 59.019 58.000 0.347 0.000 0.954 375 F CB -0.192 38.940 39.000 0.221 0.000 1.085 375 F HN 0.657 nan 8.300 nan 0.000 0.641 376 N N -0.697 118.211 118.700 0.348 0.000 2.214 376 N HA 0.183 4.923 4.740 0.000 0.000 0.214 376 N C -0.850 174.863 175.510 0.338 0.000 1.132 376 N CA -0.028 53.178 53.050 0.261 0.000 0.856 376 N CB 0.694 39.234 38.487 0.089 0.000 1.020 376 N HN 0.340 nan 8.380 nan 0.000 0.509 377 E N 0.618 121.034 120.200 0.361 0.000 2.383 377 E HA 0.452 4.802 4.350 0.000 0.000 0.275 377 E C -1.660 174.987 176.600 0.079 0.000 0.918 377 E CA -0.914 55.544 56.400 0.097 0.000 0.764 377 E CB 2.170 31.869 29.700 -0.002 0.000 1.252 377 E HN 0.234 nan 8.360 nan 0.000 0.449 378 F N -1.028 118.831 119.950 -0.152 0.000 2.719 378 F HA 0.780 5.307 4.527 0.000 0.000 0.309 378 F C -1.651 174.068 175.800 -0.136 0.000 1.138 378 F CA -1.180 56.615 58.000 -0.341 0.000 0.943 378 F CB 0.789 39.240 39.000 -0.915 0.000 1.304 378 F HN 0.438 nan 8.300 nan 0.000 0.445 379 A N 2.914 125.801 122.820 0.112 0.000 2.337 379 A HA 0.892 5.212 4.320 0.000 0.000 0.329 379 A C -1.429 176.338 177.584 0.304 0.000 1.146 379 A CA -0.822 51.279 52.037 0.107 0.000 0.800 379 A CB 1.149 20.152 19.000 0.005 0.000 1.220 379 A HN 0.840 nan 8.150 nan 0.000 0.472 380 L N 1.265 122.654 121.223 0.277 0.000 2.341 380 L HA 0.727 5.067 4.340 0.000 0.000 0.267 380 L C 0.373 177.327 176.870 0.139 0.000 1.009 380 L CA -0.899 54.088 54.840 0.246 0.000 0.819 380 L CB 2.168 44.372 42.059 0.240 0.000 1.323 380 L HN 0.782 nan 8.230 nan 0.000 0.425 381 A N 3.407 126.297 122.820 0.117 0.000 2.289 381 A HA 0.715 5.035 4.320 0.000 0.000 0.298 381 A C -0.561 177.051 177.584 0.046 0.000 1.208 381 A CA -0.358 51.709 52.037 0.051 0.000 0.845 381 A CB 0.250 19.302 19.000 0.086 0.000 1.125 381 A HN 0.605 nan 8.150 nan 0.000 0.517 382 L N 4.075 125.316 121.223 0.030 0.000 2.334 382 L HA 0.460 4.800 4.340 0.000 0.000 0.272 382 L C -1.292 175.585 176.870 0.012 0.000 1.020 382 L CA -1.940 52.917 54.840 0.029 0.000 0.812 382 L CB 2.000 44.087 42.059 0.046 0.000 1.264 382 L HN 0.564 nan 8.230 nan 0.000 0.439 383 P HA 0.029 nan 4.420 nan 0.000 0.245 383 P C -0.297 177.003 177.300 0.001 0.000 1.212 383 P CA 0.765 63.865 63.100 0.001 0.000 0.774 383 P CB 0.460 32.157 31.700 -0.005 0.000 0.999 384 K N -0.078 120.324 120.400 0.003 0.000 2.480 384 K HA 0.267 4.587 4.320 0.000 0.000 0.258 384 K C -1.026 175.575 176.600 0.002 0.000 0.990 384 K CA -0.887 55.401 56.287 0.002 0.000 0.857 384 K CB 1.410 33.911 32.500 0.003 0.000 1.384 384 K HN -0.273 nan 8.250 nan 0.000 0.446 385 D N 2.412 122.811 120.400 -0.001 0.000 2.487 385 D HA -0.012 4.628 4.640 0.000 0.000 0.243 385 D C -1.289 175.008 176.300 -0.006 0.000 1.154 385 D CA -1.289 52.708 54.000 -0.005 0.000 0.876 385 D CB 0.948 41.747 40.800 -0.002 0.000 1.161 385 D HN 0.109 nan 8.370 nan 0.000 0.478 386 P HA -0.213 nan 4.420 nan 0.000 0.216 386 P C 0.773 178.058 177.300 -0.024 0.000 1.153 386 P CA 1.362 64.443 63.100 -0.031 0.000 0.858 386 P CB 0.203 31.867 31.700 -0.060 0.000 0.789 387 E N -0.088 120.103 120.200 -0.014 0.000 2.110 387 E HA -0.124 4.226 4.350 0.000 0.000 0.193 387 E C 2.273 178.878 176.600 0.008 0.000 0.988 387 E CA 1.216 57.615 56.400 -0.001 0.000 0.804 387 E CB -0.468 29.235 29.700 0.005 0.000 0.745 387 E HN 0.201 nan 8.360 nan 0.000 0.458 388 A N 0.814 123.638 122.820 0.007 0.000 1.898 388 A HA -0.124 4.196 4.320 0.000 0.000 0.216 388 A C 2.481 180.074 177.584 0.016 0.000 1.181 388 A CA 1.013 53.057 52.037 0.012 0.000 0.620 388 A CB -0.555 18.450 19.000 0.009 0.000 0.819 388 A HN 0.105 nan 8.150 nan 0.000 0.442 389 V N 0.211 120.133 119.914 0.014 0.000 2.295 389 V HA -0.269 3.851 4.120 0.000 0.000 0.246 389 V C 2.654 178.767 176.094 0.031 0.000 1.049 389 V CA 2.304 64.618 62.300 0.023 0.000 1.024 389 V CB -0.826 31.015 31.823 0.030 0.000 0.648 389 V HN 0.694 nan 8.190 nan 0.000 0.447 390 R N -0.079 120.433 120.500 0.020 0.000 2.103 390 R HA -0.217 4.123 4.340 0.000 0.000 0.242 390 R C 2.575 178.909 176.300 0.056 0.000 1.142 390 R CA 1.800 57.922 56.100 0.036 0.000 0.960 390 R CB -0.321 29.991 30.300 0.019 0.000 0.858 390 R HN 0.327 nan 8.270 nan 0.000 0.439 391 R N 0.150 120.677 120.500 0.044 0.000 2.073 391 R HA -0.106 4.234 4.340 0.000 0.000 0.234 391 R C 2.077 178.403 176.300 0.042 0.000 1.134 391 R CA 1.677 57.803 56.100 0.045 0.000 0.952 391 R CB -0.433 29.888 30.300 0.035 0.000 0.850 391 R HN 0.361 nan 8.270 nan 0.000 0.433 392 A N 0.912 123.755 122.820 0.037 0.000 1.933 392 A HA -0.145 4.175 4.320 0.000 0.000 0.218 392 A C 2.086 179.701 177.584 0.052 0.000 1.175 392 A CA 0.890 52.949 52.037 0.036 0.000 0.628 392 A CB -0.450 18.564 19.000 0.024 0.000 0.814 392 A HN 0.250 nan 8.150 nan 0.000 0.444 393 L N -0.313 120.947 121.223 0.062 0.000 2.046 393 L HA -0.109 4.231 4.340 0.000 0.000 0.208 393 L C 2.902 179.852 176.870 0.134 0.000 1.077 393 L CA 1.953 56.853 54.840 0.100 0.000 0.747 393 L CB -1.058 41.066 42.059 0.108 0.000 0.896 393 L HN 0.396 nan 8.230 nan 0.000 0.432 394 A N -1.020 121.842 122.820 0.071 0.000 1.933 394 A HA -0.214 4.106 4.320 0.000 0.000 0.218 394 A C 2.107 179.691 177.584 0.001 0.000 1.175 394 A CA 1.598 53.630 52.037 -0.008 0.000 0.628 394 A CB -0.506 18.497 19.000 0.006 0.000 0.814 394 A HN 0.571 nan 8.150 nan 0.000 0.444 395 E N -0.334 119.887 120.200 0.035 0.000 2.204 395 E HA -0.166 4.184 4.350 0.000 0.000 0.195 395 E C 1.522 178.152 176.600 0.051 0.000 0.990 395 E CA 0.931 57.350 56.400 0.033 0.000 0.821 395 E CB -0.154 29.567 29.700 0.035 0.000 0.750 395 E HN 0.577 nan 8.360 nan 0.000 0.477 396 R N -0.268 120.297 120.500 0.108 0.000 2.356 396 R HA 0.131 4.471 4.340 0.000 0.000 0.234 396 R C 0.892 177.302 176.300 0.183 0.000 0.929 396 R CA 0.440 56.650 56.100 0.183 0.000 1.084 396 R CB 0.612 31.065 30.300 0.256 0.000 1.105 396 R HN 0.198 nan 8.270 nan 0.000 0.515 397 G N 0.767 109.575 108.800 0.013 0.000 2.143 397 G HA2 -0.280 3.680 3.960 0.000 0.000 0.249 397 G HA3 -0.280 3.680 3.960 0.000 0.000 0.249 397 G C -0.184 174.466 174.900 -0.416 0.000 0.981 397 G CA -0.223 44.747 45.100 -0.217 0.000 0.665 397 G HN 0.233 nan 8.290 nan 0.000 0.528 398 F N 0.856 120.755 119.950 -0.086 0.000 2.495 398 F HA 0.594 5.121 4.527 0.000 0.000 0.327 398 F C 0.499 176.263 175.800 -0.059 0.000 1.103 398 F CA -1.104 56.888 58.000 -0.014 0.000 0.949 398 F CB 1.434 40.477 39.000 0.071 0.000 1.142 398 F HN 0.004 nan 8.300 nan 0.000 0.457 399 H N 1.894 121.152 119.070 0.313 0.000 2.597 399 H HA 0.666 5.222 4.556 0.000 0.000 0.303 399 H C 0.225 175.715 175.328 0.270 0.000 1.057 399 H CA -0.463 55.717 56.048 0.220 0.000 1.261 399 H CB 1.052 30.900 29.762 0.144 0.000 1.397 399 H HN 0.846 nan 8.280 nan 0.000 0.461 400 G N 0.416 109.393 108.800 0.294 0.000 2.506 400 G HA2 0.463 4.423 3.960 0.000 0.000 0.292 400 G HA3 0.463 4.423 3.960 0.000 0.000 0.292 400 G C -1.050 173.818 174.900 -0.052 0.000 1.425 400 G CA -0.094 45.116 45.100 0.182 0.000 0.788 400 G HN 0.665 nan 8.290 nan 0.000 0.490 401 A N -0.507 122.021 122.820 -0.485 0.000 2.381 401 A HA 0.114 4.434 4.320 0.000 0.000 0.283 401 A C 0.363 177.693 177.584 -0.422 0.000 1.419 401 A CA 0.830 52.435 52.037 -0.719 0.000 0.727 401 A CB -2.128 16.735 19.000 -0.229 0.000 1.152 401 A HN 1.814 nan 8.150 nan 0.000 0.366 402 T N 4.825 119.090 114.554 -0.482 0.000 2.738 402 T HA 0.473 4.823 4.350 0.000 0.000 0.293 402 T C -1.815 172.742 174.700 -0.238 0.000 0.913 402 T CA -0.148 61.791 62.100 -0.268 0.000 1.103 402 T CB 0.610 69.329 68.868 -0.249 0.000 0.880 402 T HN 0.604 nan 8.240 nan 0.000 0.526 403 P HA 0.101 nan 4.420 nan 0.000 0.264 403 P C -0.592 176.676 177.300 -0.053 0.000 1.193 403 P CA -0.190 62.855 63.100 -0.092 0.000 0.763 403 P CB 0.552 32.226 31.700 -0.042 0.000 0.810 404 V N 6.769 126.646 119.914 -0.061 0.000 2.370 404 V HA 0.225 4.345 4.120 0.000 0.000 0.279 404 V C -1.577 174.573 176.094 0.093 0.000 1.029 404 V CA -1.921 60.390 62.300 0.018 0.000 0.870 404 V CB 0.938 32.698 31.823 -0.106 0.000 0.984 404 V HN 0.582 nan 8.190 nan 0.000 0.451 405 P HA 0.042 nan 4.420 nan 0.000 0.265 405 P C 0.328 177.707 177.300 0.132 0.000 1.187 405 P CA -0.061 63.119 63.100 0.132 0.000 0.766 405 P CB 0.793 32.566 31.700 0.122 0.000 0.820 406 R N 1.531 122.057 120.500 0.043 0.000 2.303 406 R HA -0.162 4.178 4.340 0.000 0.000 0.225 406 R C 2.126 178.420 176.300 -0.009 0.000 1.114 406 R CA 1.467 57.575 56.100 0.014 0.000 1.007 406 R CB -0.511 29.786 30.300 -0.005 0.000 0.861 406 R HN 0.657 nan 8.270 nan 0.000 0.471 407 E N -0.807 119.359 120.200 -0.057 0.000 2.333 407 E HA -0.224 4.126 4.350 0.000 0.000 0.198 407 E C 0.665 177.129 176.600 -0.226 0.000 1.007 407 E CA 1.139 57.434 56.400 -0.176 0.000 0.845 407 E CB -0.156 29.361 29.700 -0.305 0.000 0.766 407 E HN 0.470 nan 8.360 nan 0.000 0.507 408 Y N 0.759 121.058 120.300 -0.003 0.000 2.497 408 Y HA 0.344 4.894 4.550 0.000 0.000 0.265 408 Y C 1.174 177.039 175.900 -0.059 0.000 1.111 408 Y CA 0.565 58.676 58.100 0.018 0.000 1.288 408 Y CB 1.374 39.850 38.460 0.027 0.000 1.082 408 Y HN 0.235 nan 8.280 nan 0.000 0.536 409 G N -0.393 108.419 108.800 0.021 0.000 2.359 409 G HA2 0.043 4.003 3.960 0.000 0.000 0.314 409 G HA3 0.043 4.003 3.960 0.000 0.000 0.314 409 G C -1.641 173.203 174.900 -0.094 0.000 1.364 409 G CA -1.174 43.886 45.100 -0.066 0.000 0.978 409 G HN -0.208 nan 8.290 nan 0.000 0.615 410 E N 1.032 121.186 120.200 -0.078 0.000 2.313 410 E HA 0.318 4.668 4.350 0.000 0.000 0.272 410 E C 0.451 177.001 176.600 -0.083 0.000 1.038 410 E CA -0.567 55.798 56.400 -0.058 0.000 0.863 410 E CB 0.676 30.363 29.700 -0.022 0.000 1.060 410 E HN 0.554 nan 8.360 nan 0.000 0.402 411 N N 1.161 119.825 118.700 -0.060 0.000 2.716 411 N HA -0.223 4.517 4.740 0.000 0.000 0.250 411 N C -0.669 174.791 175.510 -0.084 0.000 1.033 411 N CA 0.694 53.712 53.050 -0.054 0.000 0.727 411 N CB -1.175 37.295 38.487 -0.028 0.000 0.950 411 N HN 0.386 nan 8.380 nan 0.000 0.541 412 L N -0.051 121.092 121.223 -0.134 0.000 2.325 412 L HA 0.748 5.088 4.340 0.000 0.000 0.279 412 L C 0.617 177.397 176.870 -0.149 0.000 1.054 412 L CA -0.608 54.121 54.840 -0.186 0.000 0.804 412 L CB 1.733 43.586 42.059 -0.342 0.000 1.200 412 L HN 0.190 nan 8.230 nan 0.000 0.436 413 A N 3.688 126.421 122.820 -0.145 0.000 2.455 413 A HA 0.703 5.023 4.320 0.000 0.000 0.300 413 A C -1.060 176.298 177.584 -0.377 0.000 1.040 413 A CA -0.522 51.358 52.037 -0.261 0.000 0.697 413 A CB 1.346 20.188 19.000 -0.262 0.000 1.265 413 A HN 0.610 nan 8.150 nan 0.000 0.407 414 L N 1.468 122.371 121.223 -0.533 0.000 2.334 414 L HA 0.629 4.969 4.340 0.000 0.000 0.277 414 L C -1.036 175.315 176.870 -0.865 0.000 1.075 414 L CA -0.201 54.295 54.840 -0.574 0.000 0.804 414 L CB 1.012 42.753 42.059 -0.531 0.000 1.174 414 L HN 0.698 nan 8.230 nan 0.000 0.438 415 F N 1.118 120.684 119.950 -0.640 0.000 2.576 415 F HA 0.761 5.288 4.527 0.000 0.000 0.313 415 F C 0.109 175.557 175.800 -0.587 0.000 1.078 415 F CA -0.557 57.073 58.000 -0.617 0.000 0.921 415 F CB 2.081 40.578 39.000 -0.838 0.000 1.232 415 F HN 0.423 nan 8.300 nan 0.000 0.459 416 A N 1.313 124.120 122.820 -0.022 0.000 2.556 416 A HA 0.989 5.309 4.320 0.000 0.000 0.294 416 A C -1.684 176.040 177.584 0.232 0.000 1.091 416 A CA -0.548 51.527 52.037 0.063 0.000 0.704 416 A CB 1.607 20.618 19.000 0.019 0.000 1.300 416 A HN 1.179 nan 8.150 nan 0.000 0.406 417 A N 0.137 123.107 122.820 0.251 0.000 2.498 417 A HA 0.971 5.291 4.320 0.000 0.000 0.298 417 A C -0.098 177.646 177.584 0.267 0.000 1.075 417 A CA 0.109 52.353 52.037 0.344 0.000 0.714 417 A CB 1.410 20.629 19.000 0.364 0.000 1.299 417 A HN 2.173 nan 8.150 nan 0.000 0.407 418 T N -2.039 112.695 114.554 0.300 0.000 2.831 418 T HA 0.519 4.869 4.350 0.000 0.000 0.287 418 T C 0.683 175.411 174.700 0.047 0.000 1.070 418 T CA 0.206 62.316 62.100 0.016 0.000 1.010 418 T CB 1.253 69.912 68.868 -0.348 0.000 1.264 418 T HN 0.768 nan 8.240 nan 0.000 0.532 419 E N 0.568 120.820 120.200 0.087 0.000 2.401 419 E HA -0.064 4.286 4.350 0.000 0.000 0.199 419 E C 1.551 178.148 176.600 -0.005 0.000 1.023 419 E CA 0.846 57.288 56.400 0.070 0.000 0.859 419 E CB -0.515 29.252 29.700 0.113 0.000 0.780 419 E HN 0.725 nan 8.360 nan 0.000 0.523 420 L N 0.186 121.336 121.223 -0.122 0.000 2.418 420 L HA 0.072 4.412 4.340 0.000 0.000 0.218 420 L C 0.668 177.400 176.870 -0.230 0.000 1.125 420 L CA 0.231 54.944 54.840 -0.212 0.000 0.835 420 L CB -0.302 41.544 42.059 -0.355 0.000 0.953 420 L HN 0.073 nan 8.230 nan 0.000 0.454 421 H N 0.266 119.310 119.070 -0.045 0.000 2.525 421 H HA 0.275 4.831 4.556 0.000 0.000 0.339 421 H C -0.314 175.049 175.328 0.057 0.000 1.109 421 H CA -0.272 55.775 56.048 -0.002 0.000 1.352 421 H CB 0.977 30.761 29.762 0.036 0.000 1.461 421 H HN 0.098 nan 8.280 nan 0.000 0.533 422 E N 1.527 121.862 120.200 0.224 0.000 2.281 422 E HA 0.053 4.403 4.350 0.000 0.000 0.262 422 E C 0.480 177.178 176.600 0.163 0.000 0.933 422 E CA -0.715 55.776 56.400 0.152 0.000 0.809 422 E CB 1.882 31.647 29.700 0.107 0.000 1.242 422 E HN 0.604 nan 8.360 nan 0.000 0.418 423 E N 1.436 121.704 120.200 0.115 0.000 2.065 423 E HA -0.290 4.060 4.350 0.000 0.000 0.201 423 E C 1.652 178.309 176.600 0.096 0.000 1.016 423 E CA 2.334 58.790 56.400 0.093 0.000 0.818 423 E CB -0.036 29.701 29.700 0.063 0.000 0.749 423 E HN 0.619 nan 8.360 nan 0.000 0.453 424 E N -0.096 120.162 120.200 0.098 0.000 2.209 424 E HA -0.228 4.122 4.350 0.000 0.000 0.196 424 E C 1.272 177.961 176.600 0.148 0.000 0.993 424 E CA 1.425 57.886 56.400 0.101 0.000 0.819 424 E CB -0.196 29.560 29.700 0.094 0.000 0.745 424 E HN 0.286 nan 8.360 nan 0.000 0.477 425 D N 1.441 121.965 120.400 0.207 0.000 2.123 425 D HA -0.082 4.558 4.640 0.000 0.000 0.200 425 D C 2.259 178.733 176.300 0.290 0.000 0.976 425 D CA 0.929 55.129 54.000 0.332 0.000 0.831 425 D CB -0.123 40.942 40.800 0.443 0.000 0.974 425 D HN 0.293 nan 8.370 nan 0.000 0.469 426 L N 0.440 121.765 121.223 0.169 0.000 2.056 426 L HA -0.106 4.234 4.340 0.000 0.000 0.207 426 L C 2.670 179.472 176.870 -0.114 0.000 1.078 426 L CA 0.698 55.508 54.840 -0.050 0.000 0.749 426 L CB -0.542 41.517 42.059 -0.001 0.000 0.901 426 L HN 0.007 nan 8.230 nan 0.000 0.433 427 L N 0.069 121.273 121.223 -0.031 0.000 2.046 427 L HA -0.178 4.162 4.340 0.000 0.000 0.208 427 L C 2.966 179.788 176.870 -0.079 0.000 1.077 427 L CA 1.168 55.975 54.840 -0.055 0.000 0.747 427 L CB -0.694 41.358 42.059 -0.011 0.000 0.896 427 L HN 0.253 nan 8.230 nan 0.000 0.432 428 A N 0.043 122.863 122.820 -0.000 0.000 1.902 428 A HA -0.242 4.078 4.320 0.000 0.000 0.217 428 A C 2.199 179.585 177.584 -0.329 0.000 1.181 428 A CA 1.789 53.837 52.037 0.018 0.000 0.623 428 A CB -0.681 18.514 19.000 0.324 0.000 0.818 428 A HN 0.352 nan 8.150 nan 0.000 0.443 429 L N -0.177 120.851 121.223 -0.325 0.000 2.056 429 L HA -0.092 4.248 4.340 0.000 0.000 0.207 429 L C 2.420 178.976 176.870 -0.523 0.000 1.078 429 L CA 2.429 56.900 54.840 -0.616 0.000 0.749 429 L CB -0.573 41.092 42.059 -0.657 0.000 0.901 429 L HN 0.464 nan 8.230 nan 0.000 0.433 430 R N -0.714 119.558 120.500 -0.380 0.000 2.073 430 R HA -0.164 4.176 4.340 0.000 0.000 0.234 430 R C 2.134 178.278 176.300 -0.260 0.000 1.134 430 R CA 1.524 57.443 56.100 -0.301 0.000 0.952 430 R CB -0.186 29.975 30.300 -0.231 0.000 0.850 430 R HN 0.377 nan 8.270 nan 0.000 0.433 431 E N 0.407 120.462 120.200 -0.241 0.000 2.085 431 E HA -0.176 4.174 4.350 0.000 0.000 0.194 431 E C 1.866 178.332 176.600 -0.224 0.000 0.994 431 E CA 1.396 57.683 56.400 -0.188 0.000 0.801 431 E CB -0.308 29.312 29.700 -0.132 0.000 0.743 431 E HN 0.492 nan 8.360 nan 0.000 0.453 432 A N 1.084 123.673 122.820 -0.386 0.000 1.902 432 A HA -0.158 4.162 4.320 0.000 0.000 0.217 432 A C 2.246 179.686 177.584 -0.240 0.000 1.181 432 A CA 1.282 53.089 52.037 -0.382 0.000 0.623 432 A CB -0.567 17.927 19.000 -0.843 0.000 0.818 432 A HN 0.251 nan 8.150 nan 0.000 0.443 433 L N 0.062 121.133 121.223 -0.253 0.000 2.017 433 L HA -0.141 4.199 4.340 0.000 0.000 0.208 433 L C 2.218 179.019 176.870 -0.115 0.000 1.073 433 L CA 2.217 56.964 54.840 -0.154 0.000 0.745 433 L CB -0.537 41.420 42.059 -0.171 0.000 0.894 433 L HN 0.344 nan 8.230 nan 0.000 0.432 434 K N -0.658 119.664 120.400 -0.129 0.000 2.063 434 K HA -0.166 4.154 4.320 0.000 0.000 0.208 434 K C 1.952 178.509 176.600 -0.071 0.000 1.048 434 K CA 1.402 57.632 56.287 -0.094 0.000 0.928 434 K CB -0.262 32.181 32.500 -0.095 0.000 0.713 434 K HN 0.368 nan 8.250 nan 0.000 0.442 435 E N 0.673 120.827 120.200 -0.076 0.000 2.077 435 E HA -0.149 4.201 4.350 0.000 0.000 0.193 435 E C 2.251 178.830 176.600 -0.035 0.000 0.989 435 E CA 1.518 57.889 56.400 -0.049 0.000 0.800 435 E CB -0.348 29.325 29.700 -0.045 0.000 0.746 435 E HN 0.303 nan 8.360 nan 0.000 0.452 436 V N -0.936 118.954 119.914 -0.040 0.000 2.667 436 V HA -0.075 4.045 4.120 0.000 0.000 0.252 436 V C 1.295 177.379 176.094 -0.018 0.000 1.065 436 V CA 0.581 62.868 62.300 -0.021 0.000 1.083 436 V CB -0.343 31.472 31.823 -0.013 0.000 0.692 436 V HN -0.067 nan 8.190 nan 0.000 0.468 437 L N 0.000 121.206 121.223 -0.028 0.000 2.949 437 L HA 0.000 4.340 4.340 0.000 0.000 0.249 437 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 437 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 437 L HN 0.000 nan 8.230 nan 0.000 0.502