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 3fqd_1_B DATA FIRST_RESID 2 DATA SEQUENCE LREFSFYDVP PAHVPPVSEP LEIACYSLSR DRELLLDDSK LSYYYPPPLF DATA SEQUENCE SDLNTGFPNR FHPPKSDPDP ISIVKDVLXT KGIQXNSSFL TWRGLITKIX DATA SEQUENCE CAPLDPRNHW ETYLVXDPTS GIIXXEERTR SETSYANQDR XCYWGYKFEA DATA SEQUENCE ISTLPEIWDA CSRDQIEQRD NQDVVPDEQY CSIVKINIGK SKLILAGEVD DATA SEQUENCE CIWDKKPCSX XXXXXXXXXX XXXXXXXXXE NPNLHYVELK TSKKYPLENY DATA SEQUENCE GXRKKLLKYW AQSFLLGIGR IIIGFRDDNG ILIEXKELFT HQIPKXLRPY DATA SEQUENCE FKPNDWTPNR LLVVLEHALE WIKQTVKQHP PSTEFTLSYT GGSKLVLRQI DATA SEQUENCE I 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.959 176.870 0.149 0.000 1.165 2 L CA 0.000 54.898 54.840 0.098 0.000 0.813 2 L CB 0.000 42.098 42.059 0.065 0.000 0.961 3 R N 3.524 124.156 120.500 0.220 0.000 2.686 3 R HA 0.620 4.960 4.340 0.001 0.000 0.286 3 R C -1.329 175.265 176.300 0.489 0.000 0.969 3 R CA -0.815 55.499 56.100 0.357 0.000 0.898 3 R CB 2.503 33.052 30.300 0.416 0.000 1.183 3 R HN 0.628 nan 8.270 nan 0.000 0.456 4 E N 1.472 121.891 120.200 0.365 0.000 2.212 4 E HA 0.375 4.726 4.350 0.001 0.000 0.268 4 E C -1.396 175.098 176.600 -0.177 0.000 0.902 4 E CA -0.686 55.793 56.400 0.131 0.000 0.779 4 E CB 2.428 32.128 29.700 -0.000 0.000 1.172 4 E HN 0.306 nan 8.360 nan 0.000 0.409 5 F N 1.949 121.468 119.950 -0.718 0.000 2.499 5 F HA 0.315 4.842 4.527 -0.000 0.000 0.333 5 F C -0.527 174.847 175.800 -0.709 0.000 1.138 5 F CA -0.562 56.811 58.000 -1.046 0.000 0.945 5 F CB 1.523 39.417 39.000 -1.843 0.000 1.181 5 F HN 0.307 nan 8.300 nan 0.000 0.435 6 S N 5.237 120.348 115.700 -0.981 0.000 2.499 6 S HA 0.289 4.760 4.470 0.001 0.000 0.279 6 S C 0.871 174.991 174.600 -0.799 0.000 1.219 6 S CA -0.486 57.246 58.200 -0.780 0.000 1.062 6 S CB 0.354 63.286 63.200 -0.447 0.000 0.978 6 S HN 0.577 nan 8.310 nan 0.000 0.489 7 F N 3.699 123.480 119.950 -0.282 0.000 2.365 7 F HA 0.047 4.574 4.527 -0.000 0.000 0.300 7 F C 1.410 177.306 175.800 0.160 0.000 1.090 7 F CA 0.624 58.622 58.000 -0.003 0.000 1.408 7 F CB -0.712 38.350 39.000 0.103 0.000 1.060 7 F HN 0.640 nan 8.300 nan 0.000 0.534 8 Y N -0.580 119.770 120.300 0.083 0.000 2.448 8 Y HA -0.022 4.528 4.550 0.000 0.000 0.289 8 Y C 2.064 177.900 175.900 -0.108 0.000 1.114 8 Y CA 0.248 58.353 58.100 0.008 0.000 1.235 8 Y CB -0.850 37.611 38.460 0.001 0.000 1.045 8 Y HN 0.024 nan 8.280 nan 0.000 0.554 9 D N -0.232 120.139 120.400 -0.048 0.000 2.363 9 D HA -0.006 4.634 4.640 0.001 0.000 0.220 9 D C -0.022 176.170 176.300 -0.179 0.000 0.994 9 D CA 0.287 54.202 54.000 -0.141 0.000 0.890 9 D CB 0.150 40.808 40.800 -0.238 0.000 0.906 9 D HN -0.112 nan 8.370 nan 0.000 0.530 10 V N 3.854 123.656 119.914 -0.188 0.000 2.439 10 V HA 0.190 4.310 4.120 0.001 0.000 0.271 10 V C -1.644 174.344 176.094 -0.177 0.000 1.040 10 V CA -1.154 61.006 62.300 -0.232 0.000 1.002 10 V CB 0.747 32.454 31.823 -0.194 0.000 1.000 10 V HN 0.123 nan 8.190 nan 0.000 0.477 11 P HA 0.326 nan 4.420 nan 0.000 0.274 11 P C -2.711 174.532 177.300 -0.094 0.000 1.237 11 P CA -1.676 61.360 63.100 -0.106 0.000 0.793 11 P CB -0.131 31.533 31.700 -0.060 0.000 0.977 12 P HA 0.305 nan 4.420 nan 0.000 0.263 12 P C -0.763 176.536 177.300 -0.002 0.000 1.195 12 P CA 0.450 63.519 63.100 -0.053 0.000 0.762 12 P CB 0.107 31.773 31.700 -0.057 0.000 0.799 13 A N 2.165 125.000 122.820 0.026 0.000 2.594 13 A HA 0.469 4.790 4.320 0.001 0.000 0.291 13 A C -0.974 176.673 177.584 0.105 0.000 1.105 13 A CA -0.607 51.489 52.037 0.099 0.000 0.694 13 A CB 0.881 19.987 19.000 0.176 0.000 1.291 13 A HN 0.609 nan 8.150 nan 0.000 0.410 14 H N 0.549 119.656 119.070 0.061 0.000 2.790 14 H HA 0.214 4.772 4.556 0.002 0.000 0.358 14 H C 0.216 175.589 175.328 0.075 0.000 1.103 14 H CA 1.069 57.149 56.048 0.054 0.000 1.426 14 H CB 1.188 30.979 29.762 0.049 0.000 1.424 14 H HN 0.526 nan 8.280 nan 0.000 0.599 15 V N 7.780 127.591 119.914 -0.172 0.000 2.617 15 V HA 0.011 4.131 4.120 0.001 0.000 0.304 15 V C -1.837 174.396 176.094 0.231 0.000 1.040 15 V CA -0.971 61.343 62.300 0.023 0.000 1.149 15 V CB 0.651 32.435 31.823 -0.064 0.000 0.914 15 V HN 0.737 nan 8.190 nan 0.000 0.487 16 P HA 0.224 nan 4.420 nan 0.000 0.269 16 P C -2.696 174.719 177.300 0.193 0.000 1.209 16 P CA -1.265 61.951 63.100 0.194 0.000 0.776 16 P CB -0.152 31.648 31.700 0.166 0.000 0.876 17 P HA 0.075 nan 4.420 nan 0.000 0.267 17 P C -0.691 176.693 177.300 0.141 0.000 1.205 17 P CA 0.253 63.437 63.100 0.139 0.000 0.765 17 P CB 0.427 32.182 31.700 0.093 0.000 0.828 18 V N 3.078 123.087 119.914 0.159 0.000 2.483 18 V HA 0.220 4.341 4.120 0.001 0.000 0.297 18 V C 0.760 176.896 176.094 0.070 0.000 1.027 18 V CA -0.580 61.808 62.300 0.147 0.000 0.855 18 V CB 1.542 33.540 31.823 0.292 0.000 0.995 18 V HN 0.722 nan 8.190 nan 0.000 0.424 19 S N 2.940 118.655 115.700 0.026 0.000 2.600 19 S HA 0.316 4.787 4.470 0.001 0.000 0.265 19 S C 0.042 174.612 174.600 -0.049 0.000 1.325 19 S CA -0.495 57.703 58.200 -0.004 0.000 1.002 19 S CB 0.929 64.128 63.200 -0.002 0.000 0.921 19 S HN 0.826 nan 8.310 nan 0.000 0.554 20 E N 1.553 121.727 120.200 -0.044 0.000 2.351 20 E HA 0.166 4.517 4.350 0.001 0.000 0.266 20 E C -2.367 174.194 176.600 -0.064 0.000 1.031 20 E CA -1.986 54.379 56.400 -0.059 0.000 0.911 20 E CB 0.062 29.741 29.700 -0.035 0.000 0.986 20 E HN 0.360 nan 8.360 nan 0.000 0.446 21 P HA -0.011 nan 4.420 nan 0.000 0.260 21 P C -0.988 176.288 177.300 -0.040 0.000 1.207 21 P CA 0.505 63.559 63.100 -0.078 0.000 0.780 21 P CB 0.196 31.829 31.700 -0.111 0.000 0.789 22 L N 3.056 124.265 121.223 -0.024 0.000 2.272 22 L HA 0.313 4.654 4.340 0.001 0.000 0.289 22 L C 1.004 177.876 176.870 0.004 0.000 1.032 22 L CA -0.647 54.187 54.840 -0.010 0.000 0.810 22 L CB 1.029 43.084 42.059 -0.007 0.000 1.205 22 L HN 0.339 nan 8.230 nan 0.000 0.422 23 E N 3.656 123.866 120.200 0.017 0.000 2.324 23 E HA 0.074 4.424 4.350 0.001 0.000 0.271 23 E C 0.687 177.306 176.600 0.032 0.000 1.028 23 E CA -0.101 56.323 56.400 0.040 0.000 0.890 23 E CB 0.823 30.570 29.700 0.078 0.000 1.004 23 E HN 0.660 nan 8.360 nan 0.000 0.431 24 I N 1.275 121.863 120.570 0.029 0.000 4.187 24 I HA 0.528 4.698 4.170 0.001 0.000 0.326 24 I C 0.322 176.460 176.117 0.035 0.000 1.302 24 I CA -0.433 60.882 61.300 0.025 0.000 1.196 24 I CB 0.730 38.737 38.000 0.012 0.000 1.095 24 I HN 0.338 nan 8.210 nan 0.000 0.411 25 A N 0.907 123.755 122.820 0.046 0.000 2.608 25 A HA 0.732 5.052 4.320 0.001 0.000 0.292 25 A C -0.984 176.636 177.584 0.059 0.000 1.066 25 A CA -0.195 51.880 52.037 0.064 0.000 0.676 25 A CB 1.064 20.105 19.000 0.068 0.000 1.277 25 A HN 0.550 nan 8.150 nan 0.000 0.413 26 C N -0.990 118.353 119.300 0.071 0.000 3.241 26 C HA 1.054 5.514 4.460 0.001 0.000 0.312 26 C C -1.087 173.944 174.990 0.070 0.000 1.350 26 C CA -0.744 58.235 59.018 -0.064 0.000 1.415 26 C CB 0.660 28.342 27.740 -0.098 0.000 1.770 26 C HN 2.050 nan 8.230 nan 0.000 0.466 27 Y N -1.084 119.105 120.300 -0.185 0.000 2.713 27 Y HA 0.815 5.365 4.550 0.000 0.000 0.335 27 Y C -0.741 175.124 175.900 -0.058 0.000 1.222 27 Y CA -0.791 57.272 58.100 -0.062 0.000 1.061 27 Y CB 0.682 39.123 38.460 -0.032 0.000 1.314 27 Y HN 0.765 nan 8.280 nan 0.000 0.453 28 S N 1.435 117.269 115.700 0.223 0.000 2.536 28 S HA 0.779 5.250 4.470 0.001 0.000 0.298 28 S C -1.180 173.537 174.600 0.196 0.000 1.083 28 S CA -0.847 57.450 58.200 0.162 0.000 0.995 28 S CB 1.381 64.681 63.200 0.168 0.000 1.058 28 S HN 0.594 nan 8.310 nan 0.000 0.488 29 L N 2.298 123.595 121.223 0.124 0.000 2.346 29 L HA 0.624 4.964 4.340 0.001 0.000 0.274 29 L C 0.292 177.192 176.870 0.050 0.000 1.007 29 L CA -0.580 54.321 54.840 0.102 0.000 0.818 29 L CB 2.111 44.226 42.059 0.093 0.000 1.284 29 L HN 0.760 nan 8.230 nan 0.000 0.424 30 S N 0.862 116.583 115.700 0.036 0.000 2.767 30 S HA 0.424 4.894 4.470 0.001 0.000 0.300 30 S C 0.816 175.415 174.600 -0.003 0.000 1.123 30 S CA -0.887 57.321 58.200 0.013 0.000 0.992 30 S CB 1.499 64.708 63.200 0.016 0.000 1.138 30 S HN 0.767 nan 8.310 nan 0.000 0.550 31 R N 0.335 120.826 120.500 -0.015 0.000 2.148 31 R HA -0.055 4.285 4.340 0.001 0.000 0.227 31 R C 0.568 176.873 176.300 0.008 0.000 1.103 31 R CA 1.561 57.652 56.100 -0.016 0.000 0.983 31 R CB -0.898 29.377 30.300 -0.042 0.000 0.874 31 R HN 0.741 nan 8.270 nan 0.000 0.451 32 D N 1.027 121.432 120.400 0.008 0.000 2.336 32 D HA -0.064 4.577 4.640 0.001 0.000 0.229 32 D C -0.169 176.132 176.300 0.000 0.000 1.061 32 D CA -0.112 53.893 54.000 0.008 0.000 0.875 32 D CB -0.217 40.588 40.800 0.009 0.000 0.904 32 D HN 0.261 nan 8.370 nan 0.000 0.525 33 R N -0.346 120.153 120.500 -0.001 0.000 3.322 33 R HA -0.109 4.231 4.340 0.001 0.000 0.266 33 R C -0.702 175.601 176.300 0.004 0.000 1.072 33 R CA 0.625 56.722 56.100 -0.004 0.000 0.715 33 R CB -1.550 28.740 30.300 -0.016 0.000 1.199 33 R HN 0.268 nan 8.270 nan 0.000 0.421 34 E N 0.297 120.505 120.200 0.014 0.000 2.299 34 E HA 0.443 4.794 4.350 0.001 0.000 0.265 34 E C -0.654 175.967 176.600 0.034 0.000 0.911 34 E CA -1.040 55.370 56.400 0.016 0.000 0.789 34 E CB 2.110 31.817 29.700 0.012 0.000 1.246 34 E HN 0.167 nan 8.360 nan 0.000 0.427 35 L N 2.139 123.377 121.223 0.026 0.000 2.322 35 L HA 0.509 4.849 4.340 0.001 0.000 0.281 35 L C -1.325 175.571 176.870 0.044 0.000 1.014 35 L CA -0.512 54.355 54.840 0.044 0.000 0.815 35 L CB 0.716 42.755 42.059 -0.033 0.000 1.247 35 L HN 0.336 nan 8.230 nan 0.000 0.421 36 L N 5.640 126.918 121.223 0.091 0.000 2.365 36 L HA 0.407 4.747 4.340 0.001 0.000 0.273 36 L C -0.424 176.519 176.870 0.121 0.000 1.000 36 L CA -0.708 54.181 54.840 0.082 0.000 0.819 36 L CB 2.159 44.264 42.059 0.076 0.000 1.284 36 L HN 0.620 nan 8.230 nan 0.000 0.418 37 L N 3.688 124.963 121.223 0.087 0.000 2.480 37 L HA 0.174 4.515 4.340 0.001 0.000 0.243 37 L C -0.777 176.159 176.870 0.111 0.000 1.315 37 L CA -0.106 54.797 54.840 0.104 0.000 1.231 37 L CB -1.139 40.955 42.059 0.057 0.000 1.444 37 L HN 0.646 nan 8.230 nan 0.000 0.409 38 D N -3.118 117.367 120.400 0.142 0.000 2.768 38 D HA 0.128 4.768 4.640 0.001 0.000 0.327 38 D C -0.208 176.206 176.300 0.191 0.000 1.302 38 D CA -0.683 53.398 54.000 0.135 0.000 0.897 38 D CB 0.717 41.572 40.800 0.092 0.000 1.420 38 D HN -0.229 nan 8.370 nan 0.000 0.494 39 D N -0.616 119.876 120.400 0.152 0.000 2.328 39 D HA 0.035 4.675 4.640 0.001 0.000 0.226 39 D C 1.477 177.790 176.300 0.020 0.000 1.066 39 D CA 0.322 54.387 54.000 0.108 0.000 0.861 39 D CB 0.131 40.941 40.800 0.017 0.000 0.912 39 D HN 0.299 nan 8.370 nan 0.000 0.521 40 S N 0.781 116.521 115.700 0.066 0.000 2.390 40 S HA -0.226 4.245 4.470 0.001 0.000 0.234 40 S C 1.639 176.249 174.600 0.016 0.000 1.063 40 S CA 1.342 59.567 58.200 0.041 0.000 1.108 40 S CB 0.099 63.334 63.200 0.057 0.000 0.975 40 S HN 0.037 nan 8.310 nan 0.000 0.442 41 K N 0.727 121.154 120.400 0.044 0.000 2.417 41 K HA 0.270 4.590 4.320 0.001 0.000 0.196 41 K C 0.086 176.636 176.600 -0.083 0.000 1.023 41 K CA -0.270 56.028 56.287 0.019 0.000 1.122 41 K CB -0.636 31.905 32.500 0.068 0.000 0.850 41 K HN 0.402 nan 8.250 nan 0.000 0.521 42 L N 2.175 123.210 121.223 -0.314 0.000 2.499 42 L HA 0.005 4.346 4.340 0.001 0.000 0.273 42 L C 0.213 176.839 176.870 -0.406 0.000 1.195 42 L CA 0.359 54.793 54.840 -0.676 0.000 0.882 42 L CB 0.330 41.785 42.059 -1.007 0.000 1.133 42 L HN 0.200 nan 8.230 nan 0.000 0.483 43 S N 3.489 118.946 115.700 -0.404 0.000 2.671 43 S HA 0.739 5.210 4.470 0.001 0.000 0.299 43 S C -1.053 173.316 174.600 -0.385 0.000 1.116 43 S CA -0.746 57.312 58.200 -0.237 0.000 0.912 43 S CB 1.309 64.468 63.200 -0.069 0.000 1.130 43 S HN 0.421 nan 8.310 nan 0.000 0.501 44 Y N -0.054 120.250 120.300 0.008 0.000 2.446 44 Y HA 0.467 5.017 4.550 0.001 0.000 0.345 44 Y C -0.436 175.517 175.900 0.089 0.000 0.984 44 Y CA -1.167 56.967 58.100 0.056 0.000 1.058 44 Y CB 1.010 39.488 38.460 0.030 0.000 1.220 44 Y HN 0.814 nan 8.280 nan 0.000 0.455 45 Y N 3.705 124.080 120.300 0.125 0.000 2.496 45 Y HA 0.286 4.837 4.550 0.001 0.000 0.334 45 Y C -1.464 174.478 175.900 0.070 0.000 1.080 45 Y CA -0.590 57.536 58.100 0.044 0.000 1.355 45 Y CB -0.034 38.444 38.460 0.030 0.000 1.193 45 Y HN 0.570 nan 8.280 nan 0.000 0.523 46 Y N 9.286 129.173 120.300 -0.688 0.000 2.362 46 Y HA 0.423 4.973 4.550 0.001 0.000 0.326 46 Y C -2.673 172.806 175.900 -0.702 0.000 1.083 46 Y CA -2.812 54.865 58.100 -0.705 0.000 1.073 46 Y CB 1.662 39.974 38.460 -0.246 0.000 1.211 46 Y HN 0.522 nan 8.280 nan 0.000 0.433 47 P HA 0.198 nan 4.420 nan 0.000 0.272 47 P C -2.789 174.275 177.300 -0.394 0.000 1.223 47 P CA -1.101 61.590 63.100 -0.682 0.000 0.784 47 P CB 0.731 32.122 31.700 -0.515 0.000 0.923 48 P HA 0.333 nan 4.420 nan 0.000 0.278 48 P C -2.332 174.939 177.300 -0.049 0.000 1.266 48 P CA -2.003 61.056 63.100 -0.068 0.000 0.807 48 P CB -1.099 30.598 31.700 -0.005 0.000 1.094 49 P HA 0.175 nan 4.420 nan 0.000 0.272 49 P C 0.034 177.337 177.300 0.006 0.000 1.223 49 P CA 0.010 63.117 63.100 0.011 0.000 0.784 49 P CB 0.548 32.277 31.700 0.049 0.000 0.923 50 L N 2.046 123.254 121.223 -0.024 0.000 2.464 50 L HA 0.108 4.449 4.340 0.001 0.000 0.264 50 L C 0.768 177.615 176.870 -0.039 0.000 1.199 50 L CA -0.150 54.597 54.840 -0.154 0.000 0.818 50 L CB -0.541 41.324 42.059 -0.324 0.000 1.102 50 L HN 0.407 nan 8.230 nan 0.000 0.473 51 F N -0.716 119.224 119.950 -0.016 0.000 2.988 51 F HA -0.252 4.275 4.527 0.001 0.000 0.287 51 F C 0.965 176.750 175.800 -0.024 0.000 0.781 51 F CA 0.198 58.180 58.000 -0.029 0.000 1.221 51 F CB -2.296 36.689 39.000 -0.024 0.000 1.392 51 F HN 0.369 nan 8.300 nan 0.000 0.425 52 S N 0.741 116.486 115.700 0.075 0.000 2.525 52 S HA 0.108 4.578 4.470 0.001 0.000 0.285 52 S C 0.395 175.007 174.600 0.020 0.000 1.283 52 S CA -0.288 57.946 58.200 0.057 0.000 1.072 52 S CB 0.536 63.769 63.200 0.055 0.000 0.867 52 S HN 0.262 nan 8.310 nan 0.000 0.492 53 D N 3.035 123.454 120.400 0.032 0.000 2.365 53 D HA 0.127 4.767 4.640 0.001 0.000 0.237 53 D C 0.739 177.048 176.300 0.015 0.000 1.190 53 D CA -0.224 53.775 54.000 -0.002 0.000 0.867 53 D CB 0.414 41.235 40.800 0.035 0.000 1.050 53 D HN 0.443 nan 8.370 nan 0.000 0.491 54 L N 3.400 124.569 121.223 -0.091 0.000 2.610 54 L HA 0.015 4.355 4.340 0.001 0.000 0.232 54 L C 1.736 178.776 176.870 0.283 0.000 1.149 54 L CA 0.094 54.934 54.840 -0.000 0.000 0.872 54 L CB -0.201 41.752 42.059 -0.178 0.000 0.992 54 L HN 0.350 nan 8.230 nan 0.000 0.447 55 N N -0.594 118.252 118.700 0.244 0.000 2.376 55 N HA -0.035 4.706 4.740 0.001 0.000 0.177 55 N C 0.541 176.259 175.510 0.347 0.000 1.024 55 N CA 0.385 53.667 53.050 0.387 0.000 0.893 55 N CB -0.012 38.648 38.487 0.288 0.000 0.980 55 N HN 0.212 nan 8.380 nan 0.000 0.439 56 T N 0.536 115.260 114.554 0.283 0.000 2.822 56 T HA 0.210 4.560 4.350 0.001 0.000 0.288 56 T C 1.343 176.233 174.700 0.317 0.000 0.991 56 T CA 1.018 63.260 62.100 0.237 0.000 1.176 56 T CB 0.483 69.459 68.868 0.179 0.000 0.951 56 T HN 0.513 nan 8.240 nan 0.000 0.526 57 G N 2.907 111.840 108.800 0.222 0.000 2.194 57 G HA2 -0.238 3.722 3.960 0.001 0.000 0.236 57 G HA3 -0.238 3.722 3.960 0.001 0.000 0.236 57 G C -0.010 174.943 174.900 0.089 0.000 0.987 57 G CA -0.355 44.882 45.100 0.227 0.000 0.635 57 G HN 0.708 nan 8.290 nan 0.000 0.520 58 F N 3.275 123.027 119.950 -0.329 0.000 2.424 58 F HA 0.634 5.162 4.527 0.001 0.000 0.356 58 F C -0.846 174.831 175.800 -0.205 0.000 1.110 58 F CA -1.731 55.902 58.000 -0.612 0.000 1.161 58 F CB 1.675 40.054 39.000 -1.036 0.000 1.115 58 F HN -0.056 nan 8.300 nan 0.000 0.507 59 P HA 0.142 nan 4.420 nan 0.000 0.275 59 P C 0.381 177.585 177.300 -0.160 0.000 1.310 59 P CA 0.307 63.012 63.100 -0.658 0.000 0.904 59 P CB 0.308 31.499 31.700 -0.848 0.000 1.381 60 N N 1.272 119.912 118.700 -0.101 0.000 2.205 60 N HA -0.109 4.631 4.740 0.001 0.000 0.186 60 N C 1.271 176.814 175.510 0.055 0.000 1.015 60 N CA 1.002 54.038 53.050 -0.023 0.000 0.862 60 N CB -0.249 38.233 38.487 -0.007 0.000 0.986 60 N HN 0.260 nan 8.380 nan 0.000 0.429 61 R N -0.817 119.771 120.500 0.148 0.000 2.586 61 R HA 0.156 4.496 4.340 0.001 0.000 0.336 61 R C -0.679 175.890 176.300 0.449 0.000 1.060 61 R CA -0.372 55.879 56.100 0.250 0.000 1.079 61 R CB 0.150 30.593 30.300 0.239 0.000 1.317 61 R HN -0.004 nan 8.270 nan 0.000 0.568 62 F N 1.138 121.206 119.950 0.197 0.000 2.388 62 F HA 0.305 4.832 4.527 0.000 0.000 0.358 62 F C -0.459 175.456 175.800 0.192 0.000 1.122 62 F CA -1.904 56.285 58.000 0.315 0.000 1.056 62 F CB 0.529 39.699 39.000 0.283 0.000 1.155 62 F HN 0.049 nan 8.300 nan 0.000 0.461 63 H N 6.871 125.949 119.070 0.014 0.000 2.741 63 H HA 0.309 4.865 4.556 0.001 0.000 0.282 63 H C -2.235 172.735 175.328 -0.597 0.000 1.122 63 H CA -2.177 53.725 56.048 -0.243 0.000 1.293 63 H CB 0.125 29.840 29.762 -0.078 0.000 1.415 63 H HN 0.344 nan 8.280 nan 0.000 0.472 64 P HA 0.020 nan 4.420 nan 0.000 0.268 64 P C -2.506 174.594 177.300 -0.334 0.000 1.205 64 P CA -1.196 61.420 63.100 -0.807 0.000 0.771 64 P CB 0.665 32.045 31.700 -0.535 0.000 0.858 65 P HA 0.150 nan 4.420 nan 0.000 0.274 65 P C -0.033 177.200 177.300 -0.111 0.000 1.246 65 P CA -0.386 62.618 63.100 -0.159 0.000 0.795 65 P CB 0.752 32.354 31.700 -0.164 0.000 1.006 66 K N 0.517 120.857 120.400 -0.099 0.000 2.485 66 K HA 0.083 4.403 4.320 0.001 0.000 0.277 66 K C 0.839 177.386 176.600 -0.088 0.000 0.990 66 K CA 0.173 56.407 56.287 -0.089 0.000 0.994 66 K CB 0.158 32.606 32.500 -0.085 0.000 0.906 66 K HN 0.314 nan 8.250 nan 0.000 0.488 67 S N 1.771 117.414 115.700 -0.094 0.000 2.527 67 S HA 0.028 4.498 4.470 0.001 0.000 0.227 67 S C -0.483 174.045 174.600 -0.120 0.000 1.059 67 S CA -0.047 58.083 58.200 -0.117 0.000 0.919 67 S CB 0.298 63.409 63.200 -0.148 0.000 0.805 67 S HN 0.648 nan 8.310 nan 0.000 0.500 68 D N 3.249 123.592 120.400 -0.095 0.000 2.382 68 D HA 0.236 4.876 4.640 0.001 0.000 0.245 68 D C -2.335 173.920 176.300 -0.076 0.000 1.120 68 D CA -1.339 52.618 54.000 -0.073 0.000 0.890 68 D CB 0.561 41.330 40.800 -0.052 0.000 1.201 68 D HN 0.149 nan 8.370 nan 0.000 0.433 69 P HA 0.095 nan 4.420 nan 0.000 0.271 69 P C -0.486 176.771 177.300 -0.072 0.000 1.218 69 P CA -0.366 62.687 63.100 -0.078 0.000 0.780 69 P CB 0.847 32.541 31.700 -0.011 0.000 0.901 70 D N 3.101 123.407 120.400 -0.157 0.000 2.308 70 D HA 0.193 4.833 4.640 0.001 0.000 0.251 70 D C -1.880 174.550 176.300 0.217 0.000 1.127 70 D CA -1.080 52.895 54.000 -0.043 0.000 0.876 70 D CB 0.171 40.844 40.800 -0.212 0.000 1.176 70 D HN 0.282 nan 8.370 nan 0.000 0.446 71 P HA 0.052 nan 4.420 nan 0.000 0.271 71 P C 0.880 178.393 177.300 0.355 0.000 1.216 71 P CA -0.479 62.769 63.100 0.247 0.000 0.776 71 P CB 1.089 32.858 31.700 0.114 0.000 0.881 72 I N 3.068 123.782 120.570 0.239 0.000 2.830 72 I HA -0.200 3.971 4.170 0.001 0.000 0.263 72 I C 2.106 178.158 176.117 -0.108 0.000 1.230 72 I CA 1.385 62.642 61.300 -0.072 0.000 1.480 72 I CB -0.854 37.022 38.000 -0.207 0.000 1.095 72 I HN 0.362 nan 8.210 nan 0.000 0.455 73 S N 0.320 116.013 115.700 -0.013 0.000 2.402 73 S HA -0.246 4.224 4.470 0.001 0.000 0.233 73 S C 2.104 176.674 174.600 -0.049 0.000 1.030 73 S CA 1.541 59.721 58.200 -0.032 0.000 1.003 73 S CB -1.116 62.080 63.200 -0.006 0.000 0.813 73 S HN 0.537 nan 8.310 nan 0.000 0.477 74 I N 1.287 121.853 120.570 -0.008 0.000 2.113 74 I HA -0.202 3.968 4.170 0.001 0.000 0.242 74 I C 2.503 178.531 176.117 -0.148 0.000 1.064 74 I CA 1.587 62.868 61.300 -0.032 0.000 1.320 74 I CB -0.555 37.515 38.000 0.117 0.000 1.028 74 I HN 0.246 nan 8.210 nan 0.000 0.406 75 V N 0.563 120.346 119.914 -0.217 0.000 2.358 75 V HA -0.278 3.842 4.120 0.001 0.000 0.246 75 V C 2.481 178.465 176.094 -0.183 0.000 1.047 75 V CA 1.808 63.950 62.300 -0.264 0.000 1.035 75 V CB -0.731 30.837 31.823 -0.424 0.000 0.658 75 V HN 0.406 nan 8.190 nan 0.000 0.452 76 K N 0.092 120.396 120.400 -0.161 0.000 2.074 76 K HA -0.277 4.043 4.320 0.001 0.000 0.209 76 K C 1.816 178.363 176.600 -0.088 0.000 1.048 76 K CA 2.219 58.441 56.287 -0.108 0.000 0.926 76 K CB -0.242 32.205 32.500 -0.088 0.000 0.713 76 K HN 0.454 nan 8.250 nan 0.000 0.444 77 D N 0.135 120.480 120.400 -0.092 0.000 2.117 77 D HA -0.123 4.518 4.640 0.001 0.000 0.198 77 D C 1.989 178.236 176.300 -0.088 0.000 0.982 77 D CA 0.871 54.824 54.000 -0.079 0.000 0.828 77 D CB -0.250 40.505 40.800 -0.074 0.000 0.967 77 D HN 0.017 nan 8.370 nan 0.000 0.464 78 V N 1.179 121.016 119.914 -0.128 0.000 2.255 78 V HA -0.197 3.924 4.120 0.001 0.000 0.247 78 V C 1.708 177.763 176.094 -0.066 0.000 1.051 78 V CA 1.037 63.262 62.300 -0.124 0.000 1.018 78 V CB -0.453 31.245 31.823 -0.209 0.000 0.641 78 V HN 0.137 nan 8.190 nan 0.000 0.445 82 K N 1.592 121.985 120.400 -0.011 0.000 2.444 82 K HA 0.409 4.730 4.320 0.001 0.000 0.193 82 K C 1.233 177.831 176.600 -0.002 0.000 1.024 82 K CA 0.563 56.849 56.287 -0.001 0.000 1.077 82 K CB 0.261 32.764 32.500 0.006 0.000 0.833 82 K HN 0.448 nan 8.250 nan 0.000 0.517 83 G N 2.382 111.178 108.800 -0.008 0.000 2.273 83 G HA2 -0.261 3.699 3.960 0.001 0.000 0.280 83 G HA3 -0.261 3.699 3.960 0.001 0.000 0.280 83 G C -0.086 174.810 174.900 -0.007 0.000 1.047 83 G CA -0.048 45.048 45.100 -0.008 0.000 0.869 83 G HN 0.264 nan 8.290 nan 0.000 0.502 84 I N 0.046 120.611 120.570 -0.009 0.000 2.331 84 I HA 0.364 4.534 4.170 0.001 0.000 0.292 84 I C 0.714 176.823 176.117 -0.015 0.000 0.998 84 I CA -0.839 60.456 61.300 -0.009 0.000 1.267 84 I CB 1.450 39.447 38.000 -0.006 0.000 1.386 84 I HN 0.216 nan 8.210 nan 0.000 0.476 88 S N -0.991 114.690 115.700 -0.031 0.000 2.715 88 S HA 0.624 5.094 4.470 0.001 0.000 0.307 88 S C 1.236 175.797 174.600 -0.065 0.000 1.119 88 S CA -0.113 58.073 58.200 -0.024 0.000 0.937 88 S CB 1.879 65.080 63.200 0.002 0.000 1.150 88 S HN 0.045 nan 8.310 nan 0.000 0.521 89 S N -0.552 115.106 115.700 -0.070 0.000 2.458 89 S HA 0.332 4.803 4.470 0.001 0.000 0.223 89 S C -0.216 174.083 174.600 -0.501 0.000 1.019 89 S CA -0.085 57.960 58.200 -0.257 0.000 0.937 89 S CB -0.659 62.397 63.200 -0.240 0.000 0.788 89 S HN 0.605 nan 8.310 nan 0.000 0.511 90 F N 0.928 120.853 119.950 -0.040 0.000 2.551 90 F HA 0.689 5.216 4.527 -0.000 0.000 0.316 90 F C -0.771 174.992 175.800 -0.062 0.000 1.089 90 F CA -1.232 56.740 58.000 -0.047 0.000 0.915 90 F CB 2.087 41.062 39.000 -0.041 0.000 1.186 90 F HN 0.001 nan 8.300 nan 0.000 0.456 91 L N 2.825 124.112 121.223 0.107 0.000 2.372 91 L HA 0.824 5.164 4.340 0.001 0.000 0.274 91 L C -0.526 176.314 176.870 -0.050 0.000 0.988 91 L CA 0.322 55.157 54.840 -0.009 0.000 0.833 91 L CB 1.555 43.572 42.059 -0.070 0.000 1.236 91 L HN 0.702 nan 8.230 nan 0.000 0.410 92 T N 2.421 116.904 114.554 -0.119 0.000 2.711 92 T HA 0.442 4.792 4.350 0.001 0.000 0.302 92 T C -1.779 172.766 174.700 -0.258 0.000 1.373 92 T CA -0.504 61.484 62.100 -0.187 0.000 1.000 92 T CB 0.412 69.267 68.868 -0.020 0.000 1.483 92 T HN 0.477 nan 8.240 nan 0.000 0.499 93 W N 3.111 124.413 121.300 0.004 0.000 2.266 93 W HA 0.437 5.098 4.660 0.001 0.000 0.317 93 W C 1.926 178.418 176.519 -0.044 0.000 1.310 93 W CA -0.683 56.654 57.345 -0.012 0.000 1.207 93 W CB 0.634 30.089 29.460 -0.009 0.000 1.199 93 W HN 0.604 nan 8.180 nan 0.000 0.544 94 R N 2.028 122.645 120.500 0.195 0.000 2.103 94 R HA -0.173 4.167 4.340 0.001 0.000 0.242 94 R C 1.926 178.244 176.300 0.031 0.000 1.142 94 R CA 2.083 58.223 56.100 0.066 0.000 0.960 94 R CB -1.050 29.274 30.300 0.040 0.000 0.858 94 R HN 0.830 nan 8.270 nan 0.000 0.439 95 G N 1.294 110.130 108.800 0.060 0.000 2.462 95 G HA2 -0.187 3.773 3.960 0.001 0.000 0.220 95 G HA3 -0.187 3.773 3.960 0.001 0.000 0.220 95 G C 1.667 176.524 174.900 -0.072 0.000 1.121 95 G CA 0.641 45.734 45.100 -0.012 0.000 0.758 95 G HN 0.320 nan 8.290 nan 0.000 0.559 96 L N 0.252 121.459 121.223 -0.027 0.000 2.240 96 L HA 0.055 4.395 4.340 0.001 0.000 0.211 96 L C 2.591 179.327 176.870 -0.223 0.000 1.106 96 L CA 0.101 54.861 54.840 -0.134 0.000 0.793 96 L CB -0.280 41.776 42.059 -0.005 0.000 0.927 96 L HN 0.109 nan 8.230 nan 0.000 0.446 97 I N -0.095 120.387 120.570 -0.145 0.000 2.353 97 I HA -0.177 3.993 4.170 0.001 0.000 0.248 97 I C 2.533 178.548 176.117 -0.170 0.000 1.119 97 I CA 1.382 62.583 61.300 -0.164 0.000 1.417 97 I CB -1.479 36.448 38.000 -0.122 0.000 1.078 97 I HN 0.223 nan 8.210 nan 0.000 0.421 98 T N 1.184 115.649 114.554 -0.148 0.000 2.720 98 T HA -0.209 4.142 4.350 0.001 0.000 0.268 98 T C 1.968 176.547 174.700 -0.202 0.000 1.037 98 T CA 1.390 63.407 62.100 -0.139 0.000 1.144 98 T CB -0.163 68.645 68.868 -0.099 0.000 0.864 98 T HN 0.322 nan 8.240 nan 0.000 0.444 99 K N 0.293 120.498 120.400 -0.325 0.000 2.057 99 K HA 0.037 4.358 4.320 0.001 0.000 0.207 99 K C 1.178 177.497 176.600 -0.469 0.000 1.049 99 K CA 0.678 56.646 56.287 -0.531 0.000 0.931 99 K CB -0.320 31.569 32.500 -1.018 0.000 0.714 99 K HN 0.365 nan 8.250 nan 0.000 0.440 103 A N 2.399 124.982 122.820 -0.396 0.000 1.927 103 A HA -0.138 4.182 4.320 0.001 0.000 0.220 103 A C -0.177 176.934 177.584 -0.788 0.000 1.185 103 A CA 2.535 54.256 52.037 -0.527 0.000 0.639 103 A CB -1.571 17.098 19.000 -0.552 0.000 0.820 103 A HN 0.492 nan 8.150 nan 0.000 0.451 104 P HA -0.104 nan 4.420 nan 0.000 0.221 104 P C 1.201 178.097 177.300 -0.674 0.000 1.145 104 P CA 0.816 63.224 63.100 -1.153 0.000 0.795 104 P CB -0.104 30.375 31.700 -2.034 0.000 0.775 105 L N -1.265 119.631 121.223 -0.545 0.000 2.270 105 L HA 0.042 4.383 4.340 0.001 0.000 0.210 105 L C 0.231 177.078 176.870 -0.039 0.000 1.104 105 L CA 0.938 55.646 54.840 -0.219 0.000 0.804 105 L CB -0.269 41.691 42.059 -0.164 0.000 0.937 105 L HN -0.073 nan 8.230 nan 0.000 0.450 106 D N 0.073 120.454 120.400 -0.031 0.000 2.441 106 D HA 0.160 4.801 4.640 0.001 0.000 0.287 106 D C -1.801 174.647 176.300 0.246 0.000 1.198 106 D CA -1.132 52.930 54.000 0.102 0.000 0.894 106 D CB 1.151 42.018 40.800 0.112 0.000 1.070 106 D HN 0.027 nan 8.370 nan 0.000 0.499 107 P HA -0.082 nan 4.420 nan 0.000 0.222 107 P C 1.315 178.795 177.300 0.300 0.000 1.147 107 P CA 0.532 63.836 63.100 0.338 0.000 0.790 107 P CB 0.659 32.490 31.700 0.218 0.000 0.780 108 R N -0.632 120.008 120.500 0.233 0.000 2.193 108 R HA 0.063 4.403 4.340 0.001 0.000 0.213 108 R C 0.335 176.752 176.300 0.194 0.000 1.055 108 R CA 0.395 56.594 56.100 0.166 0.000 0.995 108 R CB -0.403 29.948 30.300 0.084 0.000 0.893 108 R HN 0.159 nan 8.270 nan 0.000 0.459 109 N N 1.270 120.162 118.700 0.319 0.000 2.521 109 N HA 0.044 4.784 4.740 0.001 0.000 0.236 109 N C -0.999 174.847 175.510 0.559 0.000 1.067 109 N CA 0.106 53.368 53.050 0.354 0.000 0.939 109 N CB 0.349 39.027 38.487 0.318 0.000 1.201 109 N HN 0.272 nan 8.380 nan 0.000 0.511 110 H N 1.513 120.699 119.070 0.194 0.000 2.505 110 H HA 0.409 4.965 4.556 0.001 0.000 0.351 110 H C -0.078 175.394 175.328 0.240 0.000 1.151 110 H CA -0.736 55.356 56.048 0.072 0.000 1.339 110 H CB 1.525 31.266 29.762 -0.034 0.000 1.483 110 H HN 0.556 nan 8.280 nan 0.000 0.558 111 W N 1.007 122.470 121.300 0.270 0.000 3.153 111 W HA 0.453 5.113 4.660 -0.000 0.000 0.316 111 W C -1.971 174.649 176.519 0.169 0.000 1.255 111 W CA -0.802 56.667 57.345 0.207 0.000 1.192 111 W CB 1.290 30.866 29.460 0.193 0.000 1.400 111 W HN 0.484 nan 8.180 nan 0.000 0.568 112 E N 1.563 122.080 120.200 0.528 0.000 2.308 112 E HA 0.511 4.862 4.350 0.001 0.000 0.275 112 E C -0.515 176.349 176.600 0.439 0.000 0.890 112 E CA -0.462 56.160 56.400 0.370 0.000 0.754 112 E CB 2.635 32.430 29.700 0.159 0.000 1.207 112 E HN 0.481 nan 8.360 nan 0.000 0.426 113 T N -1.243 113.549 114.554 0.396 0.000 2.930 113 T HA 0.641 4.991 4.350 0.001 0.000 0.290 113 T C -0.954 173.845 174.700 0.165 0.000 1.052 113 T CA -0.711 61.588 62.100 0.331 0.000 1.017 113 T CB 0.704 69.762 68.868 0.317 0.000 1.137 113 T HN 0.265 nan 8.240 nan 0.000 0.511 114 Y N 0.294 120.711 120.300 0.195 0.000 2.360 114 Y HA 0.680 5.231 4.550 0.001 0.000 0.337 114 Y C -0.574 175.427 175.900 0.170 0.000 1.039 114 Y CA -1.190 57.011 58.100 0.169 0.000 1.109 114 Y CB 1.635 40.175 38.460 0.134 0.000 1.201 114 Y HN 0.502 nan 8.280 nan 0.000 0.458 115 L N 4.061 125.465 121.223 0.303 0.000 2.385 115 L HA 0.812 5.153 4.340 0.001 0.000 0.273 115 L C -0.679 176.354 176.870 0.272 0.000 0.990 115 L CA -0.540 54.450 54.840 0.250 0.000 0.821 115 L CB 1.742 43.915 42.059 0.191 0.000 1.279 115 L HN 0.377 nan 8.230 nan 0.000 0.412 119 P HA -0.070 nan 4.420 nan 0.000 0.221 119 P C 1.070 178.362 177.300 -0.012 0.000 1.150 119 P CA 0.880 63.977 63.100 -0.005 0.000 0.800 119 P CB 0.333 32.034 31.700 0.001 0.000 0.787 120 T N -0.023 114.522 114.554 -0.015 0.000 2.809 120 T HA -0.060 4.291 4.350 0.001 0.000 0.260 120 T C 2.056 176.742 174.700 -0.023 0.000 1.039 120 T CA 2.037 64.127 62.100 -0.017 0.000 1.141 120 T CB -0.475 68.382 68.868 -0.017 0.000 0.869 120 T HN 0.295 nan 8.240 nan 0.000 0.437 121 S N -0.152 115.531 115.700 -0.029 0.000 2.483 121 S HA 0.396 4.867 4.470 0.001 0.000 0.221 121 S C 1.938 176.510 174.600 -0.046 0.000 1.030 121 S CA 0.721 58.899 58.200 -0.036 0.000 0.925 121 S CB 0.072 63.248 63.200 -0.040 0.000 0.795 121 S HN 0.703 nan 8.310 nan 0.000 0.511 122 G N 1.251 110.021 108.800 -0.050 0.000 2.176 122 G HA2 -0.260 3.700 3.960 0.001 0.000 0.253 122 G HA3 -0.260 3.700 3.960 0.001 0.000 0.253 122 G C 0.017 174.855 174.900 -0.104 0.000 0.979 122 G CA 0.221 45.280 45.100 -0.068 0.000 0.641 122 G HN 0.671 nan 8.290 nan 0.000 0.530 123 I N 1.315 121.827 120.570 -0.097 0.000 2.529 123 I HA 0.487 4.657 4.170 0.001 0.000 0.284 123 I C 1.135 177.167 176.117 -0.142 0.000 1.082 123 I CA -0.782 60.440 61.300 -0.131 0.000 1.406 123 I CB 0.353 38.299 38.000 -0.090 0.000 1.405 123 I HN 0.181 nan 8.210 nan 0.000 0.548 128 E N 0.147 120.519 120.200 0.286 0.000 2.242 128 E HA 0.422 4.772 4.350 0.001 0.000 0.275 128 E C 0.030 176.750 176.600 0.200 0.000 1.002 128 E CA -0.482 56.083 56.400 0.274 0.000 0.841 128 E CB 1.639 31.459 29.700 0.200 0.000 1.109 128 E HN 0.396 nan 8.360 nan 0.000 0.394 129 R N -0.025 120.593 120.500 0.197 0.000 2.435 129 R HA 0.119 4.459 4.340 0.001 0.000 0.221 129 R C 0.210 176.552 176.300 0.069 0.000 0.885 129 R CA 0.213 56.329 56.100 0.027 0.000 1.018 129 R CB 1.092 31.225 30.300 -0.278 0.000 1.259 129 R HN 0.298 nan 8.270 nan 0.000 0.597 130 T N 0.469 115.121 114.554 0.164 0.000 2.867 130 T HA 0.265 4.616 4.350 0.001 0.000 0.282 130 T C -0.592 174.189 174.700 0.135 0.000 1.000 130 T CA -0.633 61.559 62.100 0.152 0.000 1.042 130 T CB 0.940 69.931 68.868 0.205 0.000 0.973 130 T HN 0.065 nan 8.240 nan 0.000 0.465 131 R N 3.028 123.585 120.500 0.095 0.000 2.486 131 R HA 0.059 4.399 4.340 0.001 0.000 0.303 131 R C 0.524 176.910 176.300 0.143 0.000 0.958 131 R CA 0.002 56.121 56.100 0.032 0.000 1.077 131 R CB 0.104 30.332 30.300 -0.120 0.000 0.921 131 R HN 0.745 nan 8.270 nan 0.000 0.406 132 S N 2.290 118.056 115.700 0.111 0.000 2.585 132 S HA -0.024 4.447 4.470 0.001 0.000 0.273 132 S C 1.075 175.854 174.600 0.299 0.000 1.339 132 S CA -0.416 57.903 58.200 0.198 0.000 1.028 132 S CB 1.652 64.939 63.200 0.145 0.000 0.906 132 S HN 0.828 nan 8.310 nan 0.000 0.528 133 E N 1.646 122.039 120.200 0.321 0.000 2.097 133 E HA -0.161 4.189 4.350 0.001 0.000 0.196 133 E C 1.589 178.360 176.600 0.285 0.000 1.000 133 E CA 1.892 58.480 56.400 0.314 0.000 0.804 133 E CB -0.423 29.400 29.700 0.205 0.000 0.740 133 E HN 0.891 nan 8.360 nan 0.000 0.454 134 T N -0.239 114.440 114.554 0.209 0.000 2.821 134 T HA -0.160 4.190 4.350 0.001 0.000 0.267 134 T C 1.998 176.779 174.700 0.136 0.000 1.046 134 T CA 1.315 63.505 62.100 0.151 0.000 1.139 134 T CB -0.285 68.652 68.868 0.115 0.000 0.871 134 T HN 0.276 nan 8.240 nan 0.000 0.454 135 S N 0.636 116.399 115.700 0.105 0.000 2.447 135 S HA -0.102 4.368 4.470 0.001 0.000 0.233 135 S C 1.750 176.348 174.600 -0.003 0.000 1.006 135 S CA 0.525 58.738 58.200 0.021 0.000 0.957 135 S CB -0.851 62.306 63.200 -0.071 0.000 0.773 135 S HN 0.552 nan 8.310 nan 0.000 0.507 136 Y N 1.780 122.118 120.300 0.063 0.000 2.333 136 Y HA 0.120 4.670 4.550 0.000 0.000 0.290 136 Y C 2.617 178.554 175.900 0.063 0.000 1.144 136 Y CA 0.844 58.978 58.100 0.057 0.000 1.228 136 Y CB -0.351 38.136 38.460 0.046 0.000 0.985 136 Y HN 0.469 nan 8.280 nan 0.000 0.542 137 A N -0.695 122.240 122.820 0.191 0.000 2.307 137 A HA -0.009 4.311 4.320 0.001 0.000 0.218 137 A C 1.662 179.329 177.584 0.138 0.000 1.228 137 A CA 0.187 52.303 52.037 0.131 0.000 0.857 137 A CB -0.837 18.213 19.000 0.084 0.000 0.897 137 A HN 0.547 nan 8.150 nan 0.000 0.495 138 N N 0.374 119.168 118.700 0.157 0.000 2.144 138 N HA -0.279 4.461 4.740 0.001 0.000 0.195 138 N C 1.198 176.947 175.510 0.398 0.000 1.006 138 N CA 1.897 55.086 53.050 0.232 0.000 0.880 138 N CB -0.026 38.545 38.487 0.140 0.000 1.018 138 N HN 0.837 nan 8.380 nan 0.000 0.443 139 Q N -0.528 119.487 119.800 0.359 0.000 2.112 139 Q HA 0.248 4.588 4.340 0.001 0.000 0.222 139 Q C -1.103 175.174 176.000 0.461 0.000 0.798 139 Q CA -0.449 55.705 55.803 0.584 0.000 1.060 139 Q CB 0.581 29.608 28.738 0.480 0.000 1.184 139 Q HN 0.078 nan 8.270 nan 0.000 0.475 140 D N 2.376 122.896 120.400 0.201 0.000 2.378 140 D HA 0.025 4.666 4.640 0.001 0.000 0.238 140 D C 0.265 176.384 176.300 -0.302 0.000 1.180 140 D CA -0.026 53.977 54.000 0.006 0.000 0.895 140 D CB 0.776 41.530 40.800 -0.076 0.000 1.192 140 D HN 0.163 nan 8.370 nan 0.000 0.438 144 Y N 1.623 121.567 120.300 -0.593 0.000 2.207 144 Y HA -0.193 4.358 4.550 0.001 0.000 0.287 144 Y C 2.149 177.921 175.900 -0.213 0.000 1.156 144 Y CA 2.502 60.314 58.100 -0.481 0.000 1.182 144 Y CB -0.188 37.846 38.460 -0.710 0.000 0.979 144 Y HN 0.488 nan 8.280 nan 0.000 0.521 145 W N 0.461 121.621 121.300 -0.232 0.000 2.321 145 W HA -0.172 4.488 4.660 0.000 0.000 0.306 145 W C 2.651 179.041 176.519 -0.216 0.000 1.217 145 W CA 1.404 58.639 57.345 -0.183 0.000 1.257 145 W CB -1.531 27.849 29.460 -0.135 0.000 1.145 145 W HN 0.251 nan 8.180 nan 0.000 0.509 146 G N -1.008 107.742 108.800 -0.083 0.000 2.404 146 G HA2 -0.275 3.686 3.960 0.001 0.000 0.215 146 G HA3 -0.275 3.686 3.960 0.001 0.000 0.215 146 G C 1.264 176.121 174.900 -0.072 0.000 1.174 146 G CA 1.105 46.139 45.100 -0.111 0.000 0.780 146 G HN 0.202 nan 8.290 nan 0.000 0.537 147 Y N 1.033 121.273 120.300 -0.100 0.000 2.224 147 Y HA -0.019 4.532 4.550 0.000 0.000 0.289 147 Y C 2.629 178.396 175.900 -0.221 0.000 1.146 147 Y CA 1.087 59.099 58.100 -0.146 0.000 1.182 147 Y CB -0.627 37.737 38.460 -0.159 0.000 0.983 147 Y HN 0.164 nan 8.280 nan 0.000 0.524 148 K N 0.318 120.563 120.400 -0.259 0.000 2.026 148 K HA -0.182 4.139 4.320 0.001 0.000 0.208 148 K C 1.959 178.561 176.600 0.003 0.000 1.048 148 K CA 1.322 57.474 56.287 -0.224 0.000 0.929 148 K CB -1.019 31.310 32.500 -0.284 0.000 0.713 148 K HN 0.163 nan 8.250 nan 0.000 0.439 149 F N 1.924 121.821 119.950 -0.089 0.000 2.154 149 F HA -0.169 4.358 4.527 0.000 0.000 0.301 149 F C 1.630 177.420 175.800 -0.016 0.000 1.087 149 F CA 1.943 59.913 58.000 -0.050 0.000 1.274 149 F CB -0.213 38.750 39.000 -0.062 0.000 1.009 149 F HN 0.219 nan 8.300 nan 0.000 0.485 150 E N -0.114 120.034 120.200 -0.087 0.000 2.072 150 E HA -0.132 4.219 4.350 0.001 0.000 0.191 150 E C 2.397 178.930 176.600 -0.112 0.000 0.985 150 E CA 1.004 57.322 56.400 -0.136 0.000 0.801 150 E CB -0.418 29.282 29.700 -0.000 0.000 0.750 150 E HN 0.460 nan 8.360 nan 0.000 0.452 151 A N 1.575 124.361 122.820 -0.057 0.000 1.902 151 A HA -0.154 4.167 4.320 0.001 0.000 0.217 151 A C 2.222 179.778 177.584 -0.046 0.000 1.181 151 A CA 1.374 53.391 52.037 -0.033 0.000 0.623 151 A CB -0.772 18.227 19.000 -0.002 0.000 0.818 151 A HN 0.422 nan 8.150 nan 0.000 0.443 152 I N -4.287 116.241 120.570 -0.069 0.000 3.684 152 I HA 0.185 4.356 4.170 0.001 0.000 0.304 152 I C 0.904 176.943 176.117 -0.131 0.000 1.278 152 I CA 0.939 62.204 61.300 -0.059 0.000 1.272 152 I CB 0.392 38.387 38.000 -0.009 0.000 1.029 152 I HN 0.024 nan 8.210 nan 0.000 0.458 153 S N 0.521 116.085 115.700 -0.227 0.000 2.578 153 S HA 0.185 4.655 4.470 0.001 0.000 0.231 153 S C 0.642 175.148 174.600 -0.156 0.000 0.994 153 S CA 0.148 58.172 58.200 -0.294 0.000 0.956 153 S CB 0.219 63.092 63.200 -0.546 0.000 0.870 153 S HN 0.733 nan 8.310 nan 0.000 0.494 154 T N -0.109 114.403 114.554 -0.071 0.000 2.906 154 T HA 0.796 5.146 4.350 0.001 0.000 0.295 154 T C -0.826 173.895 174.700 0.036 0.000 1.075 154 T CA -0.812 61.292 62.100 0.008 0.000 1.005 154 T CB 1.505 70.377 68.868 0.007 0.000 1.136 154 T HN 0.019 nan 8.240 nan 0.000 0.498 155 L N 1.750 123.027 121.223 0.089 0.000 2.354 155 L HA 0.498 4.839 4.340 0.001 0.000 0.264 155 L C -1.625 175.327 176.870 0.136 0.000 1.008 155 L CA -2.807 52.081 54.840 0.080 0.000 0.819 155 L CB 3.020 45.111 42.059 0.054 0.000 1.339 155 L HN 0.467 nan 8.230 nan 0.000 0.420 156 P HA -0.005 nan 4.420 nan 0.000 0.229 156 P C -0.153 177.235 177.300 0.146 0.000 1.160 156 P CA 1.079 64.233 63.100 0.091 0.000 0.777 156 P CB 0.679 32.392 31.700 0.021 0.000 0.814 157 E N -0.468 119.743 120.200 0.017 0.000 2.450 157 E HA 0.328 4.678 4.350 0.001 0.000 0.272 157 E C 0.394 176.624 176.600 -0.617 0.000 0.967 157 E CA -1.282 54.958 56.400 -0.266 0.000 0.818 157 E CB 1.445 31.018 29.700 -0.211 0.000 1.401 157 E HN -0.007 nan 8.360 nan 0.000 0.450 158 I N -1.547 118.490 120.570 -0.890 0.000 2.892 158 I HA 0.029 4.199 4.170 0.001 0.000 0.287 158 I C 1.572 177.526 176.117 -0.272 0.000 1.205 158 I CA -0.423 60.508 61.300 -0.616 0.000 1.409 158 I CB 0.623 38.361 38.000 -0.437 0.000 1.367 158 I HN 0.724 nan 8.210 nan 0.000 0.597 159 W N 4.334 125.435 121.300 -0.331 0.000 2.304 159 W HA -0.309 4.352 4.660 0.001 0.000 0.315 159 W C 1.955 178.291 176.519 -0.305 0.000 1.233 159 W CA 2.233 59.356 57.345 -0.370 0.000 1.261 159 W CB -0.253 28.975 29.460 -0.386 0.000 1.150 159 W HN 0.840 nan 8.180 nan 0.000 0.494 160 D N -0.308 119.898 120.400 -0.323 0.000 2.178 160 D HA -0.135 4.506 4.640 0.001 0.000 0.202 160 D C 2.099 178.134 176.300 -0.442 0.000 0.974 160 D CA 1.829 55.507 54.000 -0.536 0.000 0.841 160 D CB -0.476 40.217 40.800 -0.178 0.000 0.953 160 D HN 0.149 nan 8.370 nan 0.000 0.478 161 A N -0.808 121.816 122.820 -0.327 0.000 2.208 161 A HA 0.144 4.464 4.320 0.001 0.000 0.209 161 A C 0.839 178.261 177.584 -0.271 0.000 1.161 161 A CA -0.042 51.837 52.037 -0.262 0.000 0.782 161 A CB -0.271 18.599 19.000 -0.217 0.000 0.816 161 A HN 0.330 nan 8.150 nan 0.000 0.477 162 C N 1.263 120.353 119.300 -0.349 0.000 2.350 162 C HA 0.566 5.026 4.460 0.001 0.000 0.348 162 C C 1.265 176.053 174.990 -0.337 0.000 1.260 162 C CA -0.610 58.225 59.018 -0.306 0.000 1.966 162 C CB 0.579 28.140 27.740 -0.299 0.000 2.380 162 C HN 0.636 nan 8.230 nan 0.000 0.535 163 S N 2.834 118.394 115.700 -0.234 0.000 2.589 163 S HA 0.116 4.586 4.470 0.001 0.000 0.265 163 S C 1.174 175.649 174.600 -0.208 0.000 1.342 163 S CA -0.264 57.811 58.200 -0.207 0.000 1.005 163 S CB 0.450 63.568 63.200 -0.137 0.000 0.909 163 S HN 0.895 nan 8.310 nan 0.000 0.555 164 R N 0.541 120.935 120.500 -0.176 0.000 2.115 164 R HA -0.067 4.273 4.340 0.001 0.000 0.226 164 R C 0.899 177.154 176.300 -0.075 0.000 1.100 164 R CA 1.573 57.595 56.100 -0.129 0.000 0.980 164 R CB -0.684 29.561 30.300 -0.092 0.000 0.875 164 R HN 0.619 nan 8.270 nan 0.000 0.445 165 D N 1.040 121.400 120.400 -0.068 0.000 2.104 165 D HA -0.207 4.433 4.640 0.001 0.000 0.194 165 D C 1.881 178.157 176.300 -0.040 0.000 0.994 165 D CA 1.426 55.400 54.000 -0.043 0.000 0.830 165 D CB -0.314 40.462 40.800 -0.040 0.000 0.959 165 D HN 0.421 nan 8.370 nan 0.000 0.452 166 Q N -0.173 119.589 119.800 -0.063 0.000 2.112 166 Q HA -0.147 4.193 4.340 0.001 0.000 0.206 166 Q C 2.358 178.332 176.000 -0.043 0.000 0.987 166 Q CA 1.114 56.882 55.803 -0.059 0.000 0.858 166 Q CB -0.042 28.641 28.738 -0.090 0.000 0.905 166 Q HN 0.350 nan 8.270 nan 0.000 0.420 167 I N -0.095 120.441 120.570 -0.057 0.000 2.286 167 I HA -0.210 3.960 4.170 0.001 0.000 0.245 167 I C 1.782 177.918 176.117 0.031 0.000 1.104 167 I CA 1.118 62.410 61.300 -0.013 0.000 1.397 167 I CB -0.139 37.835 38.000 -0.043 0.000 1.072 167 I HN 0.182 nan 8.210 nan 0.000 0.417 168 E N 0.245 120.457 120.200 0.019 0.000 2.358 168 E HA -0.115 4.235 4.350 0.001 0.000 0.195 168 E C 1.430 178.048 176.600 0.029 0.000 1.010 168 E CA 0.417 56.837 56.400 0.034 0.000 0.856 168 E CB 0.145 29.862 29.700 0.028 0.000 0.795 168 E HN 0.391 nan 8.360 nan 0.000 0.504 169 Q N 0.175 119.986 119.800 0.019 0.000 2.280 169 Q HA 0.113 4.453 4.340 0.001 0.000 0.202 169 Q C 1.268 177.286 176.000 0.030 0.000 0.903 169 Q CA 0.102 55.919 55.803 0.023 0.000 0.948 169 Q CB 0.298 29.043 28.738 0.013 0.000 1.058 169 Q HN 0.227 nan 8.270 nan 0.000 0.493 170 R N 0.359 120.877 120.500 0.031 0.000 2.148 170 R HA -0.128 4.212 4.340 0.001 0.000 0.227 170 R C 1.424 177.753 176.300 0.048 0.000 1.103 170 R CA 1.184 57.303 56.100 0.032 0.000 0.983 170 R CB 0.069 30.384 30.300 0.025 0.000 0.874 170 R HN 0.156 nan 8.270 nan 0.000 0.451 171 D N 0.506 120.939 120.400 0.056 0.000 2.263 171 D HA -0.110 4.531 4.640 0.001 0.000 0.208 171 D C 0.951 177.305 176.300 0.090 0.000 0.971 171 D CA 0.919 54.964 54.000 0.075 0.000 0.867 171 D CB -0.021 40.823 40.800 0.073 0.000 0.929 171 D HN 0.092 nan 8.370 nan 0.000 0.492 172 N N 0.166 118.911 118.700 0.074 0.000 2.280 172 N HA 0.026 4.767 4.740 0.001 0.000 0.192 172 N C -0.138 175.422 175.510 0.082 0.000 1.109 172 N CA 0.057 53.154 53.050 0.078 0.000 0.855 172 N CB 0.388 38.910 38.487 0.059 0.000 0.974 172 N HN 0.432 nan 8.380 nan 0.000 0.482 173 Q N 0.736 120.583 119.800 0.079 0.000 2.299 173 Q HA 0.123 4.464 4.340 0.001 0.000 0.246 173 Q C -0.651 175.417 176.000 0.113 0.000 0.935 173 Q CA -0.466 55.381 55.803 0.073 0.000 0.887 173 Q CB 0.891 29.656 28.738 0.046 0.000 1.223 173 Q HN 0.056 nan 8.270 nan 0.000 0.439 174 D N 0.856 121.322 120.400 0.110 0.000 2.472 174 D HA 0.039 4.679 4.640 0.001 0.000 0.237 174 D C -0.795 175.591 176.300 0.143 0.000 1.141 174 D CA 0.168 54.268 54.000 0.166 0.000 0.875 174 D CB 0.760 41.629 40.800 0.116 0.000 1.192 174 D HN 0.090 nan 8.370 nan 0.000 0.450 175 V N 2.929 123.011 119.914 0.281 0.000 2.348 175 V HA 0.203 4.324 4.120 0.001 0.000 0.270 175 V C 0.186 176.436 176.094 0.260 0.000 1.037 175 V CA -0.456 61.994 62.300 0.250 0.000 0.872 175 V CB 1.309 33.299 31.823 0.278 0.000 1.002 175 V HN 0.281 nan 8.190 nan 0.000 0.464 176 V N 7.711 127.659 119.914 0.057 0.000 2.383 176 V HA 0.247 4.368 4.120 0.001 0.000 0.261 176 V C -1.394 174.661 176.094 -0.065 0.000 0.987 176 V CA -0.902 61.369 62.300 -0.049 0.000 0.853 176 V CB 1.170 32.850 31.823 -0.238 0.000 1.095 176 V HN 0.689 nan 8.190 nan 0.000 0.461 177 P HA -0.096 nan 4.420 nan 0.000 0.222 177 P C 0.855 178.072 177.300 -0.138 0.000 1.147 177 P CA 1.006 63.986 63.100 -0.200 0.000 0.790 177 P CB 0.531 31.864 31.700 -0.611 0.000 0.780 178 D N 0.284 120.615 120.400 -0.115 0.000 2.218 178 D HA -0.080 4.561 4.640 0.001 0.000 0.204 178 D C 0.621 176.892 176.300 -0.050 0.000 0.976 178 D CA 0.799 54.752 54.000 -0.078 0.000 0.853 178 D CB -0.270 40.493 40.800 -0.062 0.000 0.939 178 D HN 0.355 nan 8.370 nan 0.000 0.481 179 E N 1.481 121.650 120.200 -0.052 0.000 2.104 179 E HA 0.123 4.473 4.350 0.001 0.000 0.278 179 E C 0.118 176.704 176.600 -0.023 0.000 1.127 179 E CA 0.017 56.398 56.400 -0.032 0.000 0.897 179 E CB 0.361 30.036 29.700 -0.043 0.000 1.043 179 E HN 0.309 nan 8.360 nan 0.000 0.410 180 Q N 2.726 122.522 119.800 -0.007 0.000 2.511 180 Q HA 0.391 4.732 4.340 0.001 0.000 0.289 180 Q C -1.403 174.604 176.000 0.012 0.000 1.021 180 Q CA -1.047 54.749 55.803 -0.012 0.000 0.785 180 Q CB 1.549 30.258 28.738 -0.048 0.000 1.472 180 Q HN 0.511 nan 8.270 nan 0.000 0.411 181 Y N 0.118 120.317 120.300 -0.168 0.000 2.409 181 Y HA 0.656 5.206 4.550 0.000 0.000 0.339 181 Y C -1.298 174.402 175.900 -0.335 0.000 1.033 181 Y CA -0.547 57.412 58.100 -0.235 0.000 1.094 181 Y CB 1.575 39.900 38.460 -0.226 0.000 1.210 181 Y HN 0.872 nan 8.280 nan 0.000 0.456 182 C N 3.107 121.723 119.300 -1.142 0.000 2.712 182 C HA 0.665 5.125 4.460 0.001 0.000 0.308 182 C C -0.515 173.857 174.990 -1.030 0.000 1.201 182 C CA -0.900 57.510 59.018 -1.012 0.000 1.554 182 C CB 1.453 28.486 27.740 -1.178 0.000 2.117 182 C HN 0.812 nan 8.230 nan 0.000 0.480 183 S N 1.390 116.750 115.700 -0.565 0.000 2.502 183 S HA 0.772 5.243 4.470 0.001 0.000 0.304 183 S C -1.044 173.488 174.600 -0.113 0.000 1.097 183 S CA -0.425 57.603 58.200 -0.287 0.000 1.045 183 S CB 0.330 63.481 63.200 -0.083 0.000 1.019 183 S HN 0.551 nan 8.310 nan 0.000 0.481 184 I N 4.410 124.960 120.570 -0.034 0.000 2.336 184 I HA 0.514 4.684 4.170 0.001 0.000 0.292 184 I C -0.528 175.595 176.117 0.011 0.000 0.991 184 I CA -0.707 60.602 61.300 0.014 0.000 1.227 184 I CB 1.739 39.770 38.000 0.051 0.000 1.366 184 I HN 0.292 nan 8.210 nan 0.000 0.466 185 V N 6.745 126.659 119.914 0.000 0.000 2.735 185 V HA 0.371 4.491 4.120 0.001 0.000 0.310 185 V C -0.319 175.768 176.094 -0.012 0.000 1.061 185 V CA -0.838 61.461 62.300 -0.002 0.000 0.913 185 V CB 2.574 34.394 31.823 -0.005 0.000 1.005 185 V HN 0.617 nan 8.190 nan 0.000 0.428 186 K N 5.122 125.515 120.400 -0.011 0.000 2.211 186 K HA 0.635 4.955 4.320 0.001 0.000 0.275 186 K C -0.923 175.665 176.600 -0.020 0.000 1.024 186 K CA -0.287 55.993 56.287 -0.011 0.000 0.887 186 K CB 1.814 34.310 32.500 -0.006 0.000 1.084 186 K HN 0.540 nan 8.250 nan 0.000 0.463 187 I N 2.656 123.215 120.570 -0.017 0.000 2.607 187 I HA 0.251 4.421 4.170 0.001 0.000 0.290 187 I C -1.538 174.580 176.117 0.000 0.000 1.129 187 I CA -0.858 60.424 61.300 -0.030 0.000 1.042 187 I CB 1.730 39.688 38.000 -0.070 0.000 1.242 187 I HN 0.564 nan 8.210 nan 0.000 0.421 188 N N 8.486 127.191 118.700 0.008 0.000 2.419 188 N HA 0.524 5.265 4.740 0.001 0.000 0.277 188 N C -1.026 174.517 175.510 0.054 0.000 1.006 188 N CA -0.158 52.913 53.050 0.035 0.000 0.923 188 N CB 2.114 40.621 38.487 0.033 0.000 1.140 188 N HN 0.479 nan 8.380 nan 0.000 0.488 189 I N 1.509 122.122 120.570 0.072 0.000 2.437 189 I HA 0.307 4.478 4.170 0.001 0.000 0.279 189 I C 1.160 177.332 176.117 0.092 0.000 1.028 189 I CA -0.376 60.983 61.300 0.098 0.000 1.142 189 I CB 1.021 39.081 38.000 0.100 0.000 1.266 189 I HN 0.674 nan 8.210 nan 0.000 0.461 190 G N 6.323 115.180 108.800 0.094 0.000 2.596 190 G HA2 -0.296 3.664 3.960 0.001 0.000 0.304 190 G HA3 -0.296 3.664 3.960 0.001 0.000 0.304 190 G C 0.804 175.741 174.900 0.061 0.000 1.189 190 G CA 0.113 45.259 45.100 0.076 0.000 0.986 190 G HN 0.545 nan 8.290 nan 0.000 0.548 191 K N 0.956 121.388 120.400 0.054 0.000 2.404 191 K HA 0.291 4.611 4.320 0.001 0.000 0.194 191 K C 0.810 177.451 176.600 0.067 0.000 1.023 191 K CA 0.439 56.756 56.287 0.049 0.000 1.094 191 K CB 0.529 33.050 32.500 0.035 0.000 0.841 191 K HN 0.267 nan 8.250 nan 0.000 0.523 192 S N 1.955 117.713 115.700 0.097 0.000 2.452 192 S HA 0.241 4.711 4.470 0.001 0.000 0.284 192 S C -0.233 174.444 174.600 0.128 0.000 1.171 192 S CA -0.476 57.816 58.200 0.155 0.000 1.064 192 S CB 0.915 64.247 63.200 0.220 0.000 0.967 192 S HN 0.074 nan 8.310 nan 0.000 0.484 193 K N 3.035 123.507 120.400 0.119 0.000 2.234 193 K HA 0.488 4.808 4.320 0.001 0.000 0.277 193 K C -1.201 175.472 176.600 0.123 0.000 1.038 193 K CA -0.470 55.867 56.287 0.084 0.000 0.888 193 K CB 0.743 33.267 32.500 0.041 0.000 1.091 193 K HN 0.317 nan 8.250 nan 0.000 0.467 194 L N 3.997 125.276 121.223 0.093 0.000 2.346 194 L HA 0.507 4.848 4.340 0.001 0.000 0.276 194 L C -0.438 176.453 176.870 0.036 0.000 1.006 194 L CA -0.508 54.389 54.840 0.095 0.000 0.817 194 L CB 1.462 43.554 42.059 0.055 0.000 1.272 194 L HN 0.515 nan 8.230 nan 0.000 0.421 195 I N 4.248 124.833 120.570 0.026 0.000 2.330 195 I HA 0.431 4.601 4.170 0.001 0.000 0.289 195 I C -0.743 175.349 176.117 -0.042 0.000 1.001 195 I CA -0.283 61.008 61.300 -0.015 0.000 1.193 195 I CB 0.881 38.863 38.000 -0.030 0.000 1.345 195 I HN 0.338 nan 8.210 nan 0.000 0.461 196 L N 5.970 127.169 121.223 -0.041 0.000 2.362 196 L HA 0.835 5.175 4.340 0.001 0.000 0.271 196 L C -0.225 176.628 176.870 -0.028 0.000 1.002 196 L CA -0.736 54.078 54.840 -0.043 0.000 0.818 196 L CB 2.075 44.120 42.059 -0.023 0.000 1.298 196 L HN 0.610 nan 8.230 nan 0.000 0.420 197 A N 1.514 124.331 122.820 -0.005 0.000 2.355 197 A HA 0.956 5.276 4.320 0.001 0.000 0.317 197 A C -0.302 177.433 177.584 0.251 0.000 1.094 197 A CA -0.328 51.767 52.037 0.097 0.000 0.764 197 A CB 1.794 20.835 19.000 0.069 0.000 1.230 197 A HN 0.804 nan 8.150 nan 0.000 0.448 198 G N 0.249 109.121 108.800 0.120 0.000 2.698 198 G HA2 0.512 4.473 3.960 0.001 0.000 0.293 198 G HA3 0.512 4.473 3.960 0.001 0.000 0.293 198 G C -1.161 173.691 174.900 -0.079 0.000 1.437 198 G CA -0.570 44.570 45.100 0.067 0.000 0.852 198 G HN 0.828 nan 8.290 nan 0.000 0.499 199 E N -0.168 119.978 120.200 -0.090 0.000 2.384 199 E HA 0.345 4.695 4.350 0.001 0.000 0.266 199 E C -0.597 175.906 176.600 -0.161 0.000 1.012 199 E CA -0.205 56.106 56.400 -0.148 0.000 0.901 199 E CB 1.054 30.696 29.700 -0.097 0.000 0.967 199 E HN 0.129 nan 8.360 nan 0.000 0.435 200 V N 5.683 125.467 119.914 -0.218 0.000 2.357 200 V HA 0.034 4.155 4.120 0.001 0.000 0.284 200 V C 0.337 176.359 176.094 -0.119 0.000 1.018 200 V CA -0.590 61.574 62.300 -0.227 0.000 0.841 200 V CB 1.380 32.902 31.823 -0.502 0.000 0.991 200 V HN 0.768 nan 8.190 nan 0.000 0.437 201 D N 2.684 123.034 120.400 -0.084 0.000 2.097 201 D HA -0.045 4.595 4.640 0.001 0.000 0.195 201 D C 0.739 177.013 176.300 -0.043 0.000 0.989 201 D CA 1.801 55.773 54.000 -0.047 0.000 0.827 201 D CB 0.193 40.972 40.800 -0.035 0.000 0.966 201 D HN 0.782 nan 8.370 nan 0.000 0.456 202 C N -1.349 117.929 119.300 -0.036 0.000 3.253 202 C HA 0.680 5.140 4.460 0.001 0.000 0.362 202 C C -0.891 174.118 174.990 0.031 0.000 1.487 202 C CA -1.615 57.380 59.018 -0.039 0.000 1.179 202 C CB 0.722 28.489 27.740 0.045 0.000 1.660 202 C HN 0.258 nan 8.230 nan 0.000 0.438 203 I N -1.414 119.167 120.570 0.018 0.000 2.603 203 I HA 0.427 4.597 4.170 0.001 0.000 0.300 203 I C 0.677 176.986 176.117 0.321 0.000 1.017 203 I CA -0.856 60.565 61.300 0.202 0.000 1.098 203 I CB 1.786 39.860 38.000 0.124 0.000 1.279 203 I HN 1.047 nan 8.210 nan 0.000 0.437 204 W N 4.010 125.432 121.300 0.202 0.000 2.407 204 W HA -0.155 4.506 4.660 0.002 0.000 0.305 204 W C 0.619 177.301 176.519 0.273 0.000 1.196 204 W CA 2.332 59.805 57.345 0.214 0.000 1.311 204 W CB 0.365 29.908 29.460 0.139 0.000 1.135 204 W HN 0.907 nan 8.180 nan 0.000 0.514 205 D N -0.915 119.735 120.400 0.416 0.000 3.054 205 D HA 0.135 4.775 4.640 0.001 0.000 0.209 205 D C -0.050 176.467 176.300 0.363 0.000 1.527 205 D CA 0.239 54.424 54.000 0.308 0.000 1.427 205 D CB -0.118 40.901 40.800 0.365 0.000 1.059 205 D HN 0.037 nan 8.370 nan 0.000 0.243 206 K N -1.077 119.509 120.400 0.309 0.000 2.579 206 K HA 0.388 4.709 4.320 0.001 0.000 0.284 206 K C -1.268 175.367 176.600 0.058 0.000 0.990 206 K CA -1.004 55.446 56.287 0.271 0.000 0.880 206 K CB 1.987 34.632 32.500 0.241 0.000 1.488 206 K HN -0.106 nan 8.250 nan 0.000 0.425 207 K N 2.406 122.825 120.400 0.031 0.000 2.412 207 K HA 0.141 4.462 4.320 0.001 0.000 0.284 207 K C -1.991 174.543 176.600 -0.110 0.000 1.046 207 K CA -1.406 54.839 56.287 -0.069 0.000 0.999 207 K CB 0.327 32.835 32.500 0.012 0.000 0.941 207 K HN 0.440 nan 8.250 nan 0.000 0.474 208 P HA -0.089 nan 4.420 nan 0.000 0.268 208 P C 0.780 178.045 177.300 -0.058 0.000 1.208 208 P CA -0.267 62.743 63.100 -0.150 0.000 0.777 208 P CB 0.600 32.188 31.700 -0.188 0.000 0.875 209 C N 1.420 120.705 119.300 -0.026 0.000 2.250 209 C HA -0.208 4.252 4.460 0.001 0.000 0.264 209 C C 2.125 177.116 174.990 0.001 0.000 1.111 209 C CA 2.212 61.227 59.018 -0.004 0.000 1.802 209 C CB -1.662 26.079 27.740 0.002 0.000 1.902 209 C HN 0.848 nan 8.230 nan 0.000 0.411 232 N N 4.697 123.398 118.700 0.001 0.000 2.468 232 N HA 0.107 4.847 4.740 0.001 0.000 0.265 232 N C -1.483 174.006 175.510 -0.036 0.000 1.199 232 N CA -1.091 51.949 53.050 -0.017 0.000 0.928 232 N CB 1.047 39.527 38.487 -0.012 0.000 1.059 232 N HN 0.294 nan 8.380 nan 0.000 0.467 233 P HA -0.037 nan 4.420 nan 0.000 0.231 233 P C 0.208 177.197 177.300 -0.519 0.000 1.168 233 P CA 0.842 63.770 63.100 -0.285 0.000 0.779 233 P CB 0.308 31.819 31.700 -0.314 0.000 0.844 234 N N 0.468 118.908 118.700 -0.434 0.000 2.223 234 N HA -0.069 4.672 4.740 0.001 0.000 0.185 234 N C 1.789 177.176 175.510 -0.205 0.000 1.016 234 N CA 0.920 53.706 53.050 -0.440 0.000 0.863 234 N CB -0.349 38.087 38.487 -0.085 0.000 0.983 234 N HN 0.242 nan 8.380 nan 0.000 0.429 235 L N 0.498 121.661 121.223 -0.101 0.000 2.362 235 L HA -0.104 4.236 4.340 0.001 0.000 0.219 235 L C 1.848 178.643 176.870 -0.124 0.000 1.134 235 L CA 0.719 55.510 54.840 -0.083 0.000 0.807 235 L CB -0.411 41.590 42.059 -0.097 0.000 0.927 235 L HN 0.300 nan 8.230 nan 0.000 0.447 236 H N -1.711 117.294 119.070 -0.108 0.000 2.535 236 H HA 0.038 4.595 4.556 0.001 0.000 0.273 236 H C 0.349 175.768 175.328 0.151 0.000 0.983 236 H CA 0.078 56.139 56.048 0.022 0.000 1.238 236 H CB 0.071 29.836 29.762 0.004 0.000 1.412 236 H HN 0.301 nan 8.280 nan 0.000 0.562 237 Y N 0.932 121.334 120.300 0.170 0.000 2.326 237 Y HA 0.219 4.769 4.550 0.001 0.000 0.333 237 Y C 0.428 176.361 175.900 0.054 0.000 1.240 237 Y CA -0.757 57.407 58.100 0.106 0.000 1.365 237 Y CB 1.047 39.552 38.460 0.074 0.000 1.289 237 Y HN -0.243 nan 8.280 nan 0.000 0.548 238 V N 1.780 121.818 119.914 0.207 0.000 2.656 238 V HA 0.232 4.352 4.120 0.001 0.000 0.307 238 V C -0.738 175.355 176.094 -0.000 0.000 1.051 238 V CA -0.912 61.424 62.300 0.060 0.000 0.893 238 V CB 1.836 33.688 31.823 0.048 0.000 0.999 238 V HN 0.654 nan 8.190 nan 0.000 0.426 239 E N 3.591 123.759 120.200 -0.054 0.000 2.191 239 E HA 0.617 4.967 4.350 0.001 0.000 0.278 239 E C -1.400 175.133 176.600 -0.111 0.000 0.972 239 E CA -0.297 56.051 56.400 -0.086 0.000 0.804 239 E CB 1.390 31.024 29.700 -0.111 0.000 1.110 239 E HN 0.597 nan 8.360 nan 0.000 0.394 240 L N 4.681 125.857 121.223 -0.078 0.000 2.296 240 L HA 0.528 4.869 4.340 0.001 0.000 0.286 240 L C -0.022 176.830 176.870 -0.029 0.000 1.023 240 L CA -0.891 53.946 54.840 -0.005 0.000 0.812 240 L CB 1.100 43.174 42.059 0.025 0.000 1.223 240 L HN 0.338 nan 8.230 nan 0.000 0.421 241 K N 1.860 122.209 120.400 -0.084 0.000 2.385 241 K HA 0.665 4.985 4.320 0.001 0.000 0.248 241 K C -0.798 175.649 176.600 -0.255 0.000 0.955 241 K CA -0.698 55.434 56.287 -0.258 0.000 0.816 241 K CB 2.528 34.605 32.500 -0.705 0.000 1.250 241 K HN 0.386 nan 8.250 nan 0.000 0.434 242 T N 0.251 114.679 114.554 -0.210 0.000 2.841 242 T HA 0.551 4.902 4.350 0.001 0.000 0.283 242 T C -0.887 173.761 174.700 -0.086 0.000 1.000 242 T CA -0.549 61.383 62.100 -0.280 0.000 0.977 242 T CB 1.500 70.247 68.868 -0.201 0.000 0.979 242 T HN 0.513 nan 8.240 nan 0.000 0.446 243 S N 1.575 117.225 115.700 -0.084 0.000 2.565 243 S HA 0.488 4.959 4.470 0.001 0.000 0.274 243 S C -1.472 173.242 174.600 0.190 0.000 1.144 243 S CA -0.934 57.327 58.200 0.102 0.000 0.849 243 S CB 1.381 64.687 63.200 0.178 0.000 1.103 243 S HN 0.726 nan 8.310 nan 0.000 0.455 244 K N 1.919 122.430 120.400 0.185 0.000 2.326 244 K HA 0.308 4.629 4.320 0.001 0.000 0.275 244 K C -0.311 176.314 176.600 0.041 0.000 1.018 244 K CA -0.315 56.014 56.287 0.070 0.000 0.962 244 K CB 0.552 33.058 32.500 0.010 0.000 0.953 244 K HN 0.529 nan 8.250 nan 0.000 0.475 245 K N 3.171 123.417 120.400 -0.258 0.000 2.234 245 K HA 0.163 4.484 4.320 0.001 0.000 0.282 245 K C -1.422 174.780 176.600 -0.663 0.000 1.039 245 K CA -0.219 55.709 56.287 -0.598 0.000 0.928 245 K CB 0.453 32.401 32.500 -0.921 0.000 1.039 245 K HN 0.472 nan 8.250 nan 0.000 0.470 246 Y N 2.698 122.850 120.300 -0.247 0.000 2.581 246 Y HA 0.346 4.897 4.550 0.001 0.000 0.345 246 Y C -1.834 173.942 175.900 -0.207 0.000 1.036 246 Y CA -2.008 55.986 58.100 -0.177 0.000 1.042 246 Y CB 1.475 39.867 38.460 -0.113 0.000 1.289 246 Y HN 0.638 nan 8.280 nan 0.000 0.471 247 P HA 0.169 nan 4.420 nan 0.000 0.272 247 P C 0.372 177.580 177.300 -0.153 0.000 1.240 247 P CA -0.193 62.856 63.100 -0.085 0.000 0.791 247 P CB 1.153 32.829 31.700 -0.039 0.000 0.978 248 L N 0.219 121.249 121.223 -0.321 0.000 2.456 248 L HA -0.129 4.212 4.340 0.001 0.000 0.224 248 L C 1.964 178.529 176.870 -0.508 0.000 1.148 248 L CA 1.133 55.603 54.840 -0.616 0.000 0.825 248 L CB -0.625 40.676 42.059 -1.262 0.000 0.937 248 L HN 0.362 nan 8.230 nan 0.000 0.450 249 E N -0.264 119.823 120.200 -0.188 0.000 2.204 249 E HA -0.100 4.251 4.350 0.001 0.000 0.194 249 E C 0.950 177.552 176.600 0.003 0.000 0.989 249 E CA 0.204 56.619 56.400 0.025 0.000 0.824 249 E CB -0.121 29.630 29.700 0.084 0.000 0.756 249 E HN 0.268 nan 8.360 nan 0.000 0.477 250 N N 0.337 119.007 118.700 -0.050 0.000 2.431 250 N HA -0.106 4.635 4.740 0.001 0.000 0.265 250 N C 0.292 175.761 175.510 -0.068 0.000 1.184 250 N CA 0.070 53.082 53.050 -0.064 0.000 0.943 250 N CB 0.348 38.760 38.487 -0.124 0.000 1.080 250 N HN 0.097 nan 8.380 nan 0.000 0.477 251 Y N 4.698 124.945 120.300 -0.089 0.000 2.224 251 Y HA 0.002 4.552 4.550 0.000 0.000 0.289 251 Y C 1.496 177.351 175.900 -0.075 0.000 1.146 251 Y CA 1.508 59.576 58.100 -0.054 0.000 1.182 251 Y CB -0.610 37.846 38.460 -0.006 0.000 0.983 251 Y HN 0.532 nan 8.280 nan 0.000 0.524 255 K N 2.185 122.288 120.400 -0.494 0.000 2.063 255 K HA -0.137 4.183 4.320 0.001 0.000 0.208 255 K C 1.900 178.342 176.600 -0.262 0.000 1.048 255 K CA 1.821 57.866 56.287 -0.403 0.000 0.928 255 K CB 0.061 32.193 32.500 -0.614 0.000 0.713 255 K HN -0.035 nan 8.250 nan 0.000 0.442 256 K N 0.736 120.941 120.400 -0.326 0.000 2.026 256 K HA -0.138 4.183 4.320 0.001 0.000 0.208 256 K C 2.170 178.409 176.600 -0.603 0.000 1.048 256 K CA 1.289 57.310 56.287 -0.443 0.000 0.929 256 K CB -0.092 32.135 32.500 -0.454 0.000 0.713 256 K HN 0.134 nan 8.250 nan 0.000 0.439 257 L N 0.817 121.801 121.223 -0.398 0.000 2.083 257 L HA -0.189 4.151 4.340 0.001 0.000 0.209 257 L C 2.458 179.348 176.870 0.034 0.000 1.083 257 L CA 0.408 55.135 54.840 -0.189 0.000 0.752 257 L CB -0.390 41.615 42.059 -0.091 0.000 0.899 257 L HN 0.237 nan 8.230 nan 0.000 0.433 258 L N 0.004 121.242 121.223 0.026 0.000 2.042 258 L HA -0.224 4.116 4.340 0.001 0.000 0.210 258 L C 2.471 179.500 176.870 0.265 0.000 1.076 258 L CA 1.839 56.784 54.840 0.176 0.000 0.749 258 L CB -0.537 41.604 42.059 0.136 0.000 0.893 258 L HN 0.130 nan 8.230 nan 0.000 0.432 259 K N -1.997 118.464 120.400 0.103 0.000 2.155 259 K HA -0.149 4.171 4.320 0.001 0.000 0.203 259 K C 2.091 178.825 176.600 0.224 0.000 1.052 259 K CA 0.968 57.322 56.287 0.111 0.000 0.948 259 K CB -0.236 32.278 32.500 0.024 0.000 0.728 259 K HN 0.248 nan 8.250 nan 0.000 0.448 260 Y N -0.048 120.300 120.300 0.080 0.000 2.145 260 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 260 Y C 2.226 178.183 175.900 0.094 0.000 1.145 260 Y CA 0.415 58.551 58.100 0.061 0.000 1.148 260 Y CB -1.196 37.294 38.460 0.049 0.000 0.981 260 Y HN 0.269 nan 8.280 nan 0.000 0.507 261 W N 0.781 122.186 121.300 0.174 0.000 2.335 261 W HA -0.221 4.439 4.660 -0.000 0.000 0.311 261 W C 2.506 179.100 176.519 0.125 0.000 1.213 261 W CA 2.755 60.169 57.345 0.115 0.000 1.274 261 W CB -0.578 28.925 29.460 0.072 0.000 1.148 261 W HN -0.005 nan 8.180 nan 0.000 0.498 262 A N 0.253 122.988 122.820 -0.140 0.000 1.883 262 A HA -0.315 4.005 4.320 0.001 0.000 0.217 262 A C 2.101 179.524 177.584 -0.268 0.000 1.186 262 A CA 2.111 53.871 52.037 -0.461 0.000 0.624 262 A CB -1.347 17.600 19.000 -0.089 0.000 0.822 262 A HN 0.610 nan 8.150 nan 0.000 0.444 263 Q N -0.387 119.352 119.800 -0.103 0.000 2.030 263 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 263 Q C 2.262 178.209 176.000 -0.089 0.000 0.986 263 Q CA 2.112 57.874 55.803 -0.068 0.000 0.843 263 Q CB -0.198 28.530 28.738 -0.016 0.000 0.904 263 Q HN 0.575 nan 8.270 nan 0.000 0.420 264 S N 0.153 115.795 115.700 -0.096 0.000 2.387 264 S HA -0.098 4.373 4.470 0.001 0.000 0.226 264 S C 1.386 175.904 174.600 -0.137 0.000 1.026 264 S CA 0.826 58.969 58.200 -0.095 0.000 0.972 264 S CB -0.415 62.744 63.200 -0.068 0.000 0.814 264 S HN 0.475 nan 8.310 nan 0.000 0.477 265 F N 2.510 122.200 119.950 -0.434 0.000 2.120 265 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 265 F C 1.685 177.331 175.800 -0.256 0.000 1.095 265 F CA 1.381 59.104 58.000 -0.463 0.000 1.249 265 F CB -0.336 38.053 39.000 -1.018 0.000 0.995 265 F HN 0.109 nan 8.300 nan 0.000 0.480 266 L N -0.392 120.730 121.223 -0.168 0.000 2.275 266 L HA -0.166 4.174 4.340 0.001 0.000 0.215 266 L C 1.877 178.655 176.870 -0.154 0.000 1.119 266 L CA 0.610 55.354 54.840 -0.159 0.000 0.790 266 L CB -0.377 41.641 42.059 -0.068 0.000 0.919 266 L HN 0.252 nan 8.230 nan 0.000 0.443 267 L N -0.618 120.532 121.223 -0.122 0.000 2.728 267 L HA 0.233 4.573 4.340 0.001 0.000 0.238 267 L C 1.178 178.016 176.870 -0.053 0.000 1.143 267 L CA 0.383 55.186 54.840 -0.062 0.000 0.937 267 L CB 0.042 42.094 42.059 -0.012 0.000 1.225 267 L HN 0.442 nan 8.230 nan 0.000 0.507 268 G N 1.366 110.082 108.800 -0.139 0.000 2.179 268 G HA2 -0.270 3.690 3.960 0.001 0.000 0.257 268 G HA3 -0.270 3.690 3.960 0.001 0.000 0.257 268 G C 0.366 175.237 174.900 -0.047 0.000 1.010 268 G CA -0.169 44.862 45.100 -0.114 0.000 0.736 268 G HN 0.211 nan 8.290 nan 0.000 0.513 269 I N 1.051 121.605 120.570 -0.028 0.000 2.668 269 I HA 0.175 4.345 4.170 0.001 0.000 0.285 269 I C 1.901 177.998 176.117 -0.033 0.000 1.168 269 I CA 0.868 62.186 61.300 0.030 0.000 1.424 269 I CB 0.213 38.231 38.000 0.031 0.000 1.377 269 I HN 0.118 nan 8.210 nan 0.000 0.560 270 G N 7.686 116.486 108.800 -0.001 0.000 2.403 270 G HA2 -0.079 3.882 3.960 0.001 0.000 0.216 270 G HA3 -0.079 3.882 3.960 0.001 0.000 0.216 270 G C 0.873 175.785 174.900 0.021 0.000 1.154 270 G CA 0.112 45.211 45.100 -0.001 0.000 0.784 270 G HN 0.528 nan 8.290 nan 0.000 0.538 271 R N -0.835 119.630 120.500 -0.057 0.000 2.686 271 R HA 0.618 4.959 4.340 0.001 0.000 0.283 271 R C -1.396 174.819 176.300 -0.143 0.000 0.978 271 R CA -0.646 55.350 56.100 -0.174 0.000 0.897 271 R CB 2.268 32.344 30.300 -0.373 0.000 1.192 271 R HN 0.045 nan 8.270 nan 0.000 0.457 272 I N 3.842 124.318 120.570 -0.157 0.000 2.406 272 I HA 0.404 4.574 4.170 0.001 0.000 0.290 272 I C -0.430 175.578 176.117 -0.182 0.000 0.999 272 I CA -0.581 60.630 61.300 -0.148 0.000 1.124 272 I CB 1.805 39.751 38.000 -0.091 0.000 1.289 272 I HN 0.384 nan 8.210 nan 0.000 0.441 273 I N 7.166 127.625 120.570 -0.185 0.000 2.355 273 I HA 0.409 4.580 4.170 0.001 0.000 0.288 273 I C -0.349 175.703 176.117 -0.108 0.000 0.999 273 I CA -0.455 60.751 61.300 -0.156 0.000 1.163 273 I CB 1.374 39.240 38.000 -0.224 0.000 1.316 273 I HN 0.377 nan 8.210 nan 0.000 0.454 274 I N 5.479 125.915 120.570 -0.222 0.000 2.315 274 I HA 0.325 4.495 4.170 0.001 0.000 0.291 274 I C 0.855 176.619 176.117 -0.588 0.000 1.006 274 I CA -0.361 60.663 61.300 -0.459 0.000 1.265 274 I CB 1.416 38.988 38.000 -0.714 0.000 1.387 274 I HN 0.623 nan 8.210 nan 0.000 0.475 275 G N 6.641 114.952 108.800 -0.815 0.000 2.457 275 G HA2 0.407 4.367 3.960 0.001 0.000 0.316 275 G HA3 0.407 4.367 3.960 0.001 0.000 0.316 275 G C -0.530 173.938 174.900 -0.720 0.000 1.030 275 G CA -0.321 44.151 45.100 -1.047 0.000 1.073 275 G HN 0.416 nan 8.290 nan 0.000 0.430 276 F N 3.588 123.349 119.950 -0.316 0.000 2.472 276 F HA 0.340 4.867 4.527 0.000 0.000 0.364 276 F C 1.209 176.846 175.800 -0.272 0.000 1.090 276 F CA -0.646 57.209 58.000 -0.241 0.000 1.188 276 F CB 1.009 39.900 39.000 -0.181 0.000 1.105 276 F HN 0.377 nan 8.300 nan 0.000 0.536 277 R N 2.522 122.982 120.500 -0.068 0.000 2.832 277 R HA 0.417 4.757 4.340 0.001 0.000 0.271 277 R C -1.049 175.159 176.300 -0.152 0.000 0.996 277 R CA -0.881 55.108 56.100 -0.185 0.000 0.977 277 R CB 1.081 31.186 30.300 -0.325 0.000 1.168 277 R HN 0.595 nan 8.270 nan 0.000 0.482 278 D N 0.090 120.379 120.400 -0.184 0.000 2.440 278 D HA 0.085 4.725 4.640 0.001 0.000 0.269 278 D C 0.205 176.421 176.300 -0.140 0.000 1.249 278 D CA -0.333 53.585 54.000 -0.137 0.000 1.055 278 D CB 0.301 41.045 40.800 -0.094 0.000 1.104 278 D HN 0.452 nan 8.370 nan 0.000 0.561 279 D N -1.184 119.181 120.400 -0.058 0.000 2.264 279 D HA -0.085 4.555 4.640 0.001 0.000 0.208 279 D C 0.643 176.979 176.300 0.060 0.000 0.966 279 D CA 0.693 54.714 54.000 0.035 0.000 0.864 279 D CB -0.096 40.735 40.800 0.052 0.000 0.933 279 D HN 0.344 nan 8.370 nan 0.000 0.499 280 N N -0.307 118.350 118.700 -0.072 0.000 2.280 280 N HA 0.101 4.841 4.740 0.001 0.000 0.192 280 N C 1.212 176.527 175.510 -0.325 0.000 1.109 280 N CA 0.549 53.566 53.050 -0.055 0.000 0.855 280 N CB 1.464 39.937 38.487 -0.024 0.000 0.974 280 N HN 0.171 nan 8.380 nan 0.000 0.482 281 G N 0.968 109.247 108.800 -0.869 0.000 2.141 281 G HA2 -0.246 3.714 3.960 0.001 0.000 0.242 281 G HA3 -0.246 3.714 3.960 0.001 0.000 0.242 281 G C -0.207 174.227 174.900 -0.778 0.000 0.982 281 G CA -0.360 43.786 45.100 -1.590 0.000 0.662 281 G HN 0.193 nan 8.290 nan 0.000 0.527 282 I N 0.796 121.114 120.570 -0.421 0.000 2.371 282 I HA 0.448 4.618 4.170 0.001 0.000 0.290 282 I C 0.674 176.664 176.117 -0.212 0.000 1.028 282 I CA -1.071 60.102 61.300 -0.210 0.000 1.345 282 I CB 1.422 39.394 38.000 -0.046 0.000 1.407 282 I HN 0.174 nan 8.210 nan 0.000 0.501 283 L N 8.360 129.472 121.223 -0.185 0.000 2.456 283 L HA 0.195 4.535 4.340 0.001 0.000 0.277 283 L C 0.893 177.593 176.870 -0.283 0.000 1.124 283 L CA 0.769 55.482 54.840 -0.212 0.000 0.880 283 L CB -0.128 41.848 42.059 -0.138 0.000 1.192 283 L HN 0.682 nan 8.230 nan 0.000 0.463 284 I N 0.743 121.144 120.570 -0.281 0.000 3.939 284 I HA 0.436 4.606 4.170 0.001 0.000 0.313 284 I C 0.573 176.474 176.117 -0.360 0.000 1.274 284 I CA -0.015 61.040 61.300 -0.409 0.000 1.301 284 I CB 0.213 38.091 38.000 -0.203 0.000 1.105 284 I HN 0.661 nan 8.210 nan 0.000 0.427 288 E N 4.357 124.517 120.200 -0.067 0.000 2.200 288 E HA 0.420 4.771 4.350 0.001 0.000 0.283 288 E C -0.522 175.946 176.600 -0.219 0.000 1.015 288 E CA -0.630 55.664 56.400 -0.177 0.000 0.819 288 E CB 1.125 30.695 29.700 -0.216 0.000 1.081 288 E HN 0.365 nan 8.360 nan 0.000 0.397 289 L N 3.223 124.300 121.223 -0.243 0.000 2.362 289 L HA 0.472 4.812 4.340 0.001 0.000 0.271 289 L C -0.572 176.134 176.870 -0.274 0.000 1.002 289 L CA -0.926 53.804 54.840 -0.184 0.000 0.818 289 L CB 1.292 43.332 42.059 -0.033 0.000 1.298 289 L HN 0.494 nan 8.230 nan 0.000 0.420 290 F N 0.789 120.693 119.950 -0.077 0.000 2.438 290 F HA 0.097 4.625 4.527 0.001 0.000 0.356 290 F C 1.731 177.522 175.800 -0.014 0.000 1.099 290 F CA -0.094 57.859 58.000 -0.079 0.000 1.185 290 F CB 1.450 40.419 39.000 -0.051 0.000 1.115 290 F HN 0.588 nan 8.300 nan 0.000 0.526 291 T N 1.435 116.071 114.554 0.137 0.000 2.653 291 T HA -0.254 4.096 4.350 0.001 0.000 0.268 291 T C 1.723 176.568 174.700 0.240 0.000 1.035 291 T CA 1.632 63.795 62.100 0.106 0.000 1.154 291 T CB -0.346 68.462 68.868 -0.099 0.000 0.862 291 T HN 0.545 nan 8.240 nan 0.000 0.441 292 H N 1.013 120.280 119.070 0.329 0.000 2.545 292 H HA 0.097 4.654 4.556 0.001 0.000 0.282 292 H C 2.247 177.690 175.328 0.191 0.000 1.020 292 H CA 0.658 56.882 56.048 0.293 0.000 1.243 292 H CB -0.119 29.757 29.762 0.189 0.000 1.377 292 H HN 0.522 nan 8.280 nan 0.000 0.581 293 Q N -0.065 119.900 119.800 0.276 0.000 2.311 293 Q HA 0.001 4.341 4.340 0.001 0.000 0.203 293 Q C 2.208 178.279 176.000 0.119 0.000 0.954 293 Q CA 0.268 56.183 55.803 0.186 0.000 0.885 293 Q CB 0.273 29.135 28.738 0.208 0.000 0.963 293 Q HN 0.431 nan 8.270 nan 0.000 0.471 294 I N 0.984 121.631 120.570 0.128 0.000 2.179 294 I HA -0.234 3.937 4.170 0.001 0.000 0.242 294 I C -0.869 175.200 176.117 -0.080 0.000 1.088 294 I CA 1.081 62.409 61.300 0.048 0.000 1.357 294 I CB -1.158 36.926 38.000 0.140 0.000 1.051 294 I HN 0.138 nan 8.210 nan 0.000 0.409 295 P HA -0.162 nan 4.420 nan 0.000 0.215 295 P C 0.544 177.810 177.300 -0.056 0.000 1.157 295 P CA 1.416 64.375 63.100 -0.235 0.000 0.874 295 P CB -0.006 31.491 31.700 -0.339 0.000 0.790 299 R N 1.976 122.460 120.500 -0.027 0.000 2.113 299 R HA -0.179 4.161 4.340 0.001 0.000 0.244 299 R C -0.761 175.557 176.300 0.030 0.000 1.142 299 R CA 2.524 58.694 56.100 0.116 0.000 0.953 299 R CB -0.773 29.585 30.300 0.096 0.000 0.860 299 R HN 0.221 nan 8.270 nan 0.000 0.438 300 P HA -0.122 nan 4.420 nan 0.000 0.222 300 P C 0.123 177.223 177.300 -0.334 0.000 1.147 300 P CA 1.285 64.242 63.100 -0.238 0.000 0.790 300 P CB -0.015 31.435 31.700 -0.417 0.000 0.780 301 Y N -2.943 117.246 120.300 -0.185 0.000 2.457 301 Y HA 0.236 4.786 4.550 0.001 0.000 0.263 301 Y C 0.900 176.708 175.900 -0.154 0.000 1.164 301 Y CA -0.513 57.475 58.100 -0.188 0.000 1.274 301 Y CB -0.651 37.660 38.460 -0.249 0.000 1.097 301 Y HN -0.152 nan 8.280 nan 0.000 0.523 302 F N 1.853 121.868 119.950 0.108 0.000 2.443 302 F HA 0.252 4.779 4.527 0.001 0.000 0.353 302 F C 0.608 176.421 175.800 0.022 0.000 1.101 302 F CA -0.470 57.570 58.000 0.067 0.000 1.226 302 F CB 0.658 39.675 39.000 0.029 0.000 1.140 302 F HN -0.193 nan 8.300 nan 0.000 0.557 303 K N 3.431 123.986 120.400 0.258 0.000 2.238 303 K HA 0.470 4.790 4.320 0.001 0.000 0.239 303 K C -2.594 174.031 176.600 0.042 0.000 0.987 303 K CA -1.991 54.359 56.287 0.105 0.000 0.857 303 K CB 1.087 33.629 32.500 0.071 0.000 1.154 303 K HN 0.219 nan 8.250 nan 0.000 0.439 304 P HA 0.011 nan 4.420 nan 0.000 0.267 304 P C -0.660 176.582 177.300 -0.096 0.000 1.201 304 P CA 0.493 63.554 63.100 -0.066 0.000 0.775 304 P CB 0.155 31.817 31.700 -0.064 0.000 0.854 305 N N -1.952 116.652 118.700 -0.159 0.000 2.936 305 N HA -0.176 4.564 4.740 0.001 0.000 0.236 305 N C -0.673 174.693 175.510 -0.241 0.000 0.930 305 N CA 0.906 53.829 53.050 -0.212 0.000 0.966 305 N CB -1.691 36.699 38.487 -0.161 0.000 1.090 305 N HN 0.499 nan 8.380 nan 0.000 0.592 306 D N -0.551 119.734 120.400 -0.191 0.000 2.264 306 D HA 0.250 4.890 4.640 0.001 0.000 0.249 306 D C -0.198 175.921 176.300 -0.301 0.000 1.070 306 D CA -0.128 53.799 54.000 -0.122 0.000 0.912 306 D CB 0.384 41.225 40.800 0.068 0.000 1.193 306 D HN 0.106 nan 8.370 nan 0.000 0.427 307 W N 1.749 122.992 121.300 -0.094 0.000 2.368 307 W HA 0.225 4.886 4.660 0.002 0.000 0.316 307 W C 0.795 177.101 176.519 -0.356 0.000 1.375 307 W CA -0.414 56.846 57.345 -0.142 0.000 1.261 307 W CB 0.297 29.744 29.460 -0.022 0.000 1.298 307 W HN 0.200 nan 8.180 nan 0.000 0.539 308 T N 0.884 115.268 114.554 -0.284 0.000 2.948 308 T HA 0.390 4.740 4.350 0.001 0.000 0.285 308 T C -1.930 172.648 174.700 -0.205 0.000 1.019 308 T CA -2.174 59.610 62.100 -0.527 0.000 1.013 308 T CB 1.897 70.396 68.868 -0.616 0.000 1.117 308 T HN 0.011 nan 8.240 nan 0.000 0.533 309 P HA -0.117 nan 4.420 nan 0.000 0.216 309 P C 1.276 178.484 177.300 -0.154 0.000 1.153 309 P CA 1.113 63.933 63.100 -0.466 0.000 0.858 309 P CB -0.038 31.033 31.700 -1.049 0.000 0.789 310 N N -1.076 117.529 118.700 -0.158 0.000 2.106 310 N HA -0.131 4.609 4.740 0.001 0.000 0.188 310 N C 1.825 177.337 175.510 0.002 0.000 1.029 310 N CA 0.974 53.983 53.050 -0.069 0.000 0.848 310 N CB -0.729 37.688 38.487 -0.118 0.000 1.007 310 N HN 0.087 nan 8.380 nan 0.000 0.423 311 R N 0.744 121.232 120.500 -0.019 0.000 2.096 311 R HA 0.009 4.350 4.340 0.001 0.000 0.235 311 R C 2.066 178.517 176.300 0.252 0.000 1.127 311 R CA 0.811 56.941 56.100 0.049 0.000 0.968 311 R CB -0.238 30.003 30.300 -0.097 0.000 0.861 311 R HN 0.189 nan 8.270 nan 0.000 0.440 312 L N 0.524 121.915 121.223 0.280 0.000 2.083 312 L HA -0.201 4.139 4.340 0.001 0.000 0.209 312 L C 2.398 179.391 176.870 0.206 0.000 1.083 312 L CA 1.093 56.093 54.840 0.266 0.000 0.752 312 L CB -0.327 41.865 42.059 0.221 0.000 0.899 312 L HN 0.290 nan 8.230 nan 0.000 0.433 313 L N -1.176 120.161 121.223 0.191 0.000 2.056 313 L HA -0.176 4.164 4.340 0.001 0.000 0.207 313 L C 2.519 179.511 176.870 0.203 0.000 1.078 313 L CA 0.764 55.712 54.840 0.181 0.000 0.749 313 L CB -0.387 41.773 42.059 0.168 0.000 0.901 313 L HN 0.052 nan 8.230 nan 0.000 0.433 314 V N -0.627 119.412 119.914 0.208 0.000 2.295 314 V HA -0.255 3.866 4.120 0.001 0.000 0.246 314 V C 2.385 178.701 176.094 0.370 0.000 1.049 314 V CA 1.599 64.060 62.300 0.268 0.000 1.024 314 V CB -0.220 31.712 31.823 0.182 0.000 0.648 314 V HN 0.197 nan 8.190 nan 0.000 0.447 315 V N -0.376 119.740 119.914 0.336 0.000 2.427 315 V HA -0.201 3.920 4.120 0.001 0.000 0.248 315 V C 2.318 178.648 176.094 0.393 0.000 1.051 315 V CA 1.823 64.382 62.300 0.432 0.000 1.048 315 V CB -0.525 31.602 31.823 0.507 0.000 0.666 315 V HN 0.512 nan 8.190 nan 0.000 0.456 316 L N 0.230 121.601 121.223 0.246 0.000 2.017 316 L HA -0.140 4.201 4.340 0.001 0.000 0.208 316 L C 2.457 179.400 176.870 0.121 0.000 1.073 316 L CA 2.069 56.989 54.840 0.133 0.000 0.745 316 L CB -0.808 41.300 42.059 0.082 0.000 0.894 316 L HN 0.298 nan 8.230 nan 0.000 0.432 317 E N -0.945 119.359 120.200 0.173 0.000 2.085 317 E HA -0.263 4.087 4.350 0.001 0.000 0.194 317 E C 2.165 178.835 176.600 0.116 0.000 0.994 317 E CA 1.549 58.026 56.400 0.128 0.000 0.801 317 E CB -0.226 29.555 29.700 0.135 0.000 0.743 317 E HN 0.685 nan 8.360 nan 0.000 0.453 318 H N -0.520 118.666 119.070 0.193 0.000 2.357 318 H HA -0.057 4.499 4.556 -0.001 0.000 0.301 318 H C 2.005 177.414 175.328 0.134 0.000 1.082 318 H CA 1.261 57.472 56.048 0.271 0.000 1.342 318 H CB 0.039 30.055 29.762 0.425 0.000 1.389 318 H HN 0.233 nan 8.280 nan 0.000 0.511 319 A N 1.248 124.023 122.820 -0.076 0.000 1.908 319 A HA -0.133 4.188 4.320 0.001 0.000 0.218 319 A C 2.656 180.194 177.584 -0.077 0.000 1.181 319 A CA 1.096 52.763 52.037 -0.617 0.000 0.627 319 A CB -0.862 17.825 19.000 -0.522 0.000 0.818 319 A HN 0.257 nan 8.150 nan 0.000 0.445 320 L N -1.254 119.953 121.223 -0.027 0.000 2.056 320 L HA -0.170 4.170 4.340 0.001 0.000 0.207 320 L C 2.645 179.620 176.870 0.175 0.000 1.078 320 L CA 1.693 56.527 54.840 -0.010 0.000 0.749 320 L CB -0.445 41.553 42.059 -0.102 0.000 0.901 320 L HN 0.412 nan 8.230 nan 0.000 0.433 321 E N -0.366 119.925 120.200 0.152 0.000 2.106 321 E HA -0.259 4.091 4.350 0.001 0.000 0.192 321 E C 1.863 178.579 176.600 0.193 0.000 0.984 321 E CA 1.167 57.659 56.400 0.154 0.000 0.806 321 E CB -0.255 29.500 29.700 0.091 0.000 0.750 321 E HN 0.428 nan 8.360 nan 0.000 0.458 322 W N 0.553 121.877 121.300 0.040 0.000 2.358 322 W HA -0.118 4.542 4.660 -0.000 0.000 0.303 322 W C 1.623 178.155 176.519 0.023 0.000 1.208 322 W CA 1.652 59.032 57.345 0.059 0.000 1.274 322 W CB -0.348 29.168 29.460 0.093 0.000 1.138 322 W HN 0.063 nan 8.180 nan 0.000 0.515 323 I N 0.848 121.343 120.570 -0.124 0.000 2.179 323 I HA -0.325 3.845 4.170 0.001 0.000 0.242 323 I C 2.703 178.694 176.117 -0.211 0.000 1.088 323 I CA 1.827 62.936 61.300 -0.319 0.000 1.357 323 I CB -0.755 37.234 38.000 -0.019 0.000 1.051 323 I HN -0.067 nan 8.210 nan 0.000 0.409 324 K N 0.684 121.088 120.400 0.008 0.000 2.009 324 K HA -0.248 4.072 4.320 0.001 0.000 0.210 324 K C 2.185 178.698 176.600 -0.144 0.000 1.049 324 K CA 1.744 57.977 56.287 -0.091 0.000 0.929 324 K CB -0.080 32.414 32.500 -0.010 0.000 0.714 324 K HN 0.385 nan 8.250 nan 0.000 0.440 325 Q N -0.608 119.135 119.800 -0.094 0.000 2.119 325 Q HA -0.108 4.232 4.340 0.001 0.000 0.201 325 Q C 2.006 177.926 176.000 -0.133 0.000 0.972 325 Q CA 1.739 57.494 55.803 -0.080 0.000 0.847 325 Q CB -0.002 28.733 28.738 -0.004 0.000 0.903 325 Q HN 0.375 nan 8.270 nan 0.000 0.433 326 T N 0.666 115.074 114.554 -0.242 0.000 2.701 326 T HA -0.104 4.247 4.350 0.001 0.000 0.263 326 T C 2.082 176.648 174.700 -0.223 0.000 1.040 326 T CA 1.244 63.188 62.100 -0.260 0.000 1.147 326 T CB -0.289 68.275 68.868 -0.506 0.000 0.865 326 T HN 0.036 nan 8.240 nan 0.000 0.426 327 V N 1.564 121.209 119.914 -0.449 0.000 2.392 327 V HA -0.175 3.945 4.120 0.001 0.000 0.249 327 V C 2.280 178.310 176.094 -0.107 0.000 1.059 327 V CA 1.622 63.627 62.300 -0.492 0.000 1.051 327 V CB -0.513 30.989 31.823 -0.535 0.000 0.658 327 V HN 0.467 nan 8.190 nan 0.000 0.455 328 K N -0.517 119.810 120.400 -0.123 0.000 2.504 328 K HA -0.069 4.251 4.320 0.001 0.000 0.195 328 K C 1.903 178.460 176.600 -0.071 0.000 1.036 328 K CA 0.512 56.753 56.287 -0.077 0.000 0.984 328 K CB -0.058 32.386 32.500 -0.093 0.000 0.788 328 K HN 0.553 nan 8.250 nan 0.000 0.488 329 Q N -0.366 119.367 119.800 -0.112 0.000 2.444 329 Q HA 0.021 4.361 4.340 0.001 0.000 0.206 329 Q C -0.135 175.599 176.000 -0.443 0.000 0.948 329 Q CA 0.455 56.103 55.803 -0.259 0.000 0.946 329 Q CB 0.355 28.899 28.738 -0.323 0.000 1.027 329 Q HN 0.307 nan 8.270 nan 0.000 0.513 330 H N -0.815 118.301 119.070 0.077 0.000 2.834 330 H HA 0.354 4.910 4.556 0.001 0.000 0.369 330 H C -2.336 173.041 175.328 0.082 0.000 1.174 330 H CA -2.355 53.761 56.048 0.112 0.000 1.165 330 H CB 1.136 31.043 29.762 0.241 0.000 1.820 330 H HN -0.112 nan 8.280 nan 0.000 0.558 331 P HA 0.022 nan 4.420 nan 0.000 0.269 331 P C -2.328 175.038 177.300 0.111 0.000 1.217 331 P CA -0.815 62.347 63.100 0.103 0.000 0.783 331 P CB -0.252 31.493 31.700 0.076 0.000 0.898 332 P HA -0.030 nan 4.420 nan 0.000 0.270 332 P C -0.115 177.220 177.300 0.057 0.000 1.223 332 P CA 0.276 63.412 63.100 0.060 0.000 0.785 332 P CB 0.320 32.037 31.700 0.028 0.000 0.923 333 S N -2.202 113.535 115.700 0.060 0.000 3.084 333 S HA -0.123 4.347 4.470 0.001 0.000 0.277 333 S C 0.366 174.989 174.600 0.039 0.000 1.295 333 S CA 1.385 59.613 58.200 0.046 0.000 1.170 333 S CB -2.374 60.841 63.200 0.025 0.000 1.412 333 S HN 0.734 nan 8.310 nan 0.000 0.669 334 T N 2.849 117.438 114.554 0.058 0.000 2.834 334 T HA 0.247 4.597 4.350 0.001 0.000 0.298 334 T C 0.238 174.917 174.700 -0.034 0.000 0.966 334 T CA 0.125 62.200 62.100 -0.040 0.000 1.141 334 T CB 0.652 69.488 68.868 -0.053 0.000 0.905 334 T HN 0.277 nan 8.240 nan 0.000 0.535 335 E N 2.019 122.144 120.200 -0.125 0.000 2.313 335 E HA 0.397 4.747 4.350 0.001 0.000 0.276 335 E C -0.817 175.629 176.600 -0.257 0.000 1.031 335 E CA -0.248 56.138 56.400 -0.024 0.000 0.857 335 E CB 0.654 30.396 29.700 0.070 0.000 1.040 335 E HN 0.442 nan 8.360 nan 0.000 0.408 336 F N 0.408 120.369 119.950 0.018 0.000 2.561 336 F HA 0.372 4.900 4.527 0.001 0.000 0.321 336 F C 0.373 176.116 175.800 -0.094 0.000 1.065 336 F CA -0.629 57.343 58.000 -0.046 0.000 0.934 336 F CB 2.306 41.273 39.000 -0.054 0.000 1.215 336 F HN 0.164 nan 8.300 nan 0.000 0.471 337 T N 2.929 117.505 114.554 0.036 0.000 2.824 337 T HA 0.559 4.909 4.350 0.001 0.000 0.282 337 T C -1.615 173.093 174.700 0.013 0.000 0.993 337 T CA -0.421 61.590 62.100 -0.147 0.000 0.967 337 T CB 1.253 69.953 68.868 -0.280 0.000 0.960 337 T HN 0.395 nan 8.240 nan 0.000 0.441 338 L N 3.694 124.954 121.223 0.061 0.000 2.319 338 L HA 0.695 5.035 4.340 0.001 0.000 0.281 338 L C -0.639 176.295 176.870 0.106 0.000 1.005 338 L CA 0.056 54.992 54.840 0.161 0.000 0.828 338 L CB 1.371 43.606 42.059 0.294 0.000 1.227 338 L HN 0.556 nan 8.230 nan 0.000 0.415 339 S N 4.102 119.768 115.700 -0.056 0.000 2.513 339 S HA 0.561 5.032 4.470 0.001 0.000 0.299 339 S C -1.548 172.763 174.600 -0.482 0.000 1.087 339 S CA -0.379 57.664 58.200 -0.262 0.000 1.012 339 S CB 1.412 64.512 63.200 -0.167 0.000 1.044 339 S HN 0.482 nan 8.310 nan 0.000 0.485 340 Y N 2.214 121.875 120.300 -1.066 0.000 2.338 340 Y HA 0.461 5.012 4.550 0.001 0.000 0.333 340 Y C 0.391 175.859 175.900 -0.722 0.000 0.968 340 Y CA -0.765 56.791 58.100 -0.907 0.000 1.123 340 Y CB 1.383 39.140 38.460 -1.172 0.000 1.165 340 Y HN 0.709 nan 8.280 nan 0.000 0.452 341 T N 2.117 115.971 114.554 -1.167 0.000 3.415 341 T HA 0.622 4.973 4.350 0.001 0.000 0.282 341 T C 0.374 174.163 174.700 -1.517 0.000 1.007 341 T CA -0.069 61.166 62.100 -1.441 0.000 0.958 341 T CB -0.491 67.923 68.868 -0.757 0.000 1.171 341 T HN 1.437 nan 8.240 nan 0.000 0.500 342 G N -0.451 107.336 108.800 -1.687 0.000 2.707 342 G HA2 0.415 4.375 3.960 0.001 0.000 0.686 342 G HA3 0.415 4.375 3.960 0.001 0.000 0.686 342 G C 0.172 174.725 174.900 -0.578 0.000 1.315 342 G CA -0.266 44.315 45.100 -0.865 0.000 0.832 342 G HN 2.030 nan 8.290 nan 0.000 0.573 343 G N -1.287 107.435 108.800 -0.129 0.000 2.587 343 G HA2 0.353 4.313 3.960 0.001 0.000 0.212 343 G HA3 0.353 4.313 3.960 0.001 0.000 0.212 343 G C 1.010 175.983 174.900 0.121 0.000 1.327 343 G CA 1.046 46.126 45.100 -0.032 0.000 0.898 343 G HN 2.516 nan 8.290 nan 0.000 0.551 344 S N -0.858 114.796 115.700 -0.077 0.000 2.554 344 S HA 0.480 4.950 4.470 0.001 0.000 0.226 344 S C 0.466 174.701 174.600 -0.607 0.000 0.980 344 S CA 0.697 58.747 58.200 -0.250 0.000 0.939 344 S CB 0.255 63.037 63.200 -0.696 0.000 0.832 344 S HN 0.699 nan 8.310 nan 0.000 0.486 345 K N 1.129 121.275 120.400 -0.424 0.000 2.371 345 K HA 0.588 4.908 4.320 0.001 0.000 0.251 345 K C -1.181 175.249 176.600 -0.283 0.000 0.934 345 K CA -0.640 55.346 56.287 -0.501 0.000 0.798 345 K CB 2.093 34.420 32.500 -0.289 0.000 1.204 345 K HN 0.124 nan 8.250 nan 0.000 0.427 346 L N 1.984 123.041 121.223 -0.277 0.000 2.357 346 L HA 0.482 4.822 4.340 0.001 0.000 0.273 346 L C -0.466 176.455 176.870 0.086 0.000 1.080 346 L CA -1.176 53.673 54.840 0.016 0.000 0.803 346 L CB 1.400 43.557 42.059 0.164 0.000 1.174 346 L HN 0.255 nan 8.230 nan 0.000 0.443 347 V N 3.825 123.812 119.914 0.123 0.000 2.407 347 V HA 0.336 4.456 4.120 0.001 0.000 0.291 347 V C -0.464 175.764 176.094 0.223 0.000 1.018 347 V CA -0.485 61.914 62.300 0.164 0.000 0.842 347 V CB 1.885 33.727 31.823 0.030 0.000 0.996 347 V HN 0.393 nan 8.190 nan 0.000 0.426 348 L N 6.797 128.211 121.223 0.319 0.000 2.287 348 L HA 0.638 4.979 4.340 0.001 0.000 0.287 348 L C -0.062 176.898 176.870 0.149 0.000 1.022 348 L CA 0.041 54.983 54.840 0.170 0.000 0.814 348 L CB 1.057 43.065 42.059 -0.085 0.000 1.217 348 L HN 0.580 nan 8.230 nan 0.000 0.420 349 R N 3.632 124.210 120.500 0.130 0.000 2.494 349 R HA 0.388 4.729 4.340 0.001 0.000 0.305 349 R C -0.908 175.405 176.300 0.022 0.000 0.959 349 R CA -0.704 55.438 56.100 0.070 0.000 0.864 349 R CB 1.914 32.215 30.300 0.001 0.000 1.159 349 R HN 0.614 nan 8.270 nan 0.000 0.446 350 Q N 3.571 123.291 119.800 -0.132 0.000 2.286 350 Q HA 0.212 4.552 4.340 0.001 0.000 0.257 350 Q C -0.680 175.106 176.000 -0.356 0.000 0.941 350 Q CA -0.200 55.266 55.803 -0.562 0.000 0.912 350 Q CB 0.783 29.137 28.738 -0.641 0.000 1.192 350 Q HN 0.535 nan 8.270 nan 0.000 0.410 351 I N 6.376 126.720 120.570 -0.378 0.000 2.371 351 I HA 0.199 4.369 4.170 0.001 0.000 0.290 351 I C 0.458 176.462 176.117 -0.188 0.000 1.028 351 I CA -0.402 60.780 61.300 -0.197 0.000 1.345 351 I CB 0.527 38.465 38.000 -0.104 0.000 1.407 351 I HN 0.590 nan 8.210 nan 0.000 0.501 352 I N 0.000 120.497 120.570 -0.121 0.000 2.984 352 I HA 0.000 4.170 4.170 0.001 0.000 0.288 352 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 352 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 352 I HN 0.000 nan 8.210 nan 0.000 0.494