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 3n7u_1_I DATA FIRST_RESID 28 DATA SEQUENCE DSKKIVGVFY KANEYATKNP NFLGCVENAL GIRDWLESQG HQYIVTDDKE DATA SEQUENCE GPDCELEKHI PDLHVLISTP FHPAYVTAER IKKAKNLKLL LTAGIGSDHI DATA SEQUENCE DLQAAAAAGL TVAEVTGSNV VSVAEDELMR ILILMRNFVP GYNQVVKGEW DATA SEQUENCE NVAGIAYRAY DLEGKTIGTV GAGRIGKLLL QRLKPFGCNL LYHDRLQMAP DATA SEQUENCE ELEKETGAKF VEDLNEMLPK CDVIVINMPL TEKTRGMFNK ELIGKLKKGV DATA SEQUENCE LIVNNARGAI MERQAVVDAV ESGHIGGYSG DVWDPQPAPK DHPWRYMPNQ DATA SEQUENCE AMTPHTSGTT IDAQLRYAAG TKDMLERYFK GEDFPTENYI VKDGELAPQY DATA SEQUENCE R 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.238 176.300 -0.103 0.000 2.045 28 D CA 0.000 53.939 54.000 -0.102 0.000 0.868 28 D CB 0.000 40.715 40.800 -0.142 0.000 0.688 29 S N 1.548 117.163 115.700 -0.142 0.000 2.549 29 S HA 0.518 4.990 4.470 0.003 0.000 0.279 29 S C 0.144 174.786 174.600 0.070 0.000 1.321 29 S CA -0.157 57.951 58.200 -0.153 0.000 1.054 29 S CB 1.224 64.317 63.200 -0.179 0.000 0.899 29 S HN -0.063 nan 8.310 nan 0.000 0.497 30 K N 1.810 122.450 120.400 0.400 0.000 2.295 30 K HA 0.425 4.747 4.320 0.003 0.000 0.239 30 K C -0.701 176.141 176.600 0.404 0.000 0.991 30 K CA -0.810 55.636 56.287 0.266 0.000 0.845 30 K CB 1.768 34.402 32.500 0.224 0.000 1.197 30 K HN 0.744 nan 8.250 nan 0.000 0.441 31 K N 2.334 123.102 120.400 0.613 0.000 2.263 31 K HA 0.375 4.697 4.320 0.003 0.000 0.272 31 K C -0.857 175.888 176.600 0.243 0.000 1.033 31 K CA -0.394 56.088 56.287 0.324 0.000 0.884 31 K CB 0.368 32.978 32.500 0.183 0.000 1.107 31 K HN 0.471 nan 8.250 nan 0.000 0.460 32 I N 4.708 125.404 120.570 0.209 0.000 2.355 32 I HA 0.204 4.375 4.170 0.003 0.000 0.288 32 I C -0.677 175.552 176.117 0.186 0.000 0.999 32 I CA -0.985 60.434 61.300 0.198 0.000 1.163 32 I CB 1.927 40.058 38.000 0.218 0.000 1.316 32 I HN 0.204 nan 8.210 nan 0.000 0.454 33 V N 5.413 125.365 119.914 0.063 0.000 2.370 33 V HA 0.586 4.708 4.120 0.003 0.000 0.283 33 V C 0.624 176.660 176.094 -0.097 0.000 1.023 33 V CA -0.525 61.737 62.300 -0.064 0.000 0.857 33 V CB 1.451 33.208 31.823 -0.110 0.000 0.985 33 V HN 0.861 nan 8.190 nan 0.000 0.443 34 G N 3.495 112.148 108.800 -0.245 0.000 2.343 34 G HA2 0.542 4.504 3.960 0.003 0.000 0.319 34 G HA3 0.542 4.504 3.960 0.003 0.000 0.319 34 G C -0.808 173.572 174.900 -0.867 0.000 1.126 34 G CA -0.361 44.357 45.100 -0.638 0.000 0.889 34 G HN 0.547 nan 8.290 nan 0.000 0.457 35 V N 3.544 122.954 119.914 -0.840 0.000 2.294 35 V HA 0.421 4.543 4.120 0.003 0.000 0.272 35 V C -0.465 175.326 176.094 -0.506 0.000 1.027 35 V CA -0.395 61.586 62.300 -0.532 0.000 0.823 35 V CB -0.630 31.055 31.823 -0.231 0.000 1.030 35 V HN 0.579 nan 8.190 nan 0.000 0.457 36 F N 2.920 122.862 119.950 -0.013 0.000 2.572 36 F HA 0.666 5.195 4.527 0.003 0.000 0.342 36 F C 0.192 175.932 175.800 -0.100 0.000 1.064 36 F CA -1.402 56.542 58.000 -0.093 0.000 1.008 36 F CB 1.135 39.991 39.000 -0.240 0.000 1.303 36 F HN 0.513 nan 8.300 nan 0.000 0.492 37 Y N 0.037 120.405 120.300 0.114 0.000 2.304 37 Y HA 0.467 5.019 4.550 0.003 0.000 0.327 37 Y C -0.310 175.504 175.900 -0.143 0.000 1.209 37 Y CA -1.739 56.210 58.100 -0.253 0.000 1.299 37 Y CB 0.269 38.629 38.460 -0.166 0.000 1.249 37 Y HN 0.434 nan 8.280 nan 0.000 0.519 38 K N 1.563 121.964 120.400 0.002 0.000 2.174 38 K HA 0.646 4.968 4.320 0.003 0.000 0.275 38 K C -0.004 176.648 176.600 0.087 0.000 1.015 38 K CA 0.040 56.334 56.287 0.012 0.000 0.933 38 K CB 0.896 33.390 32.500 -0.009 0.000 1.025 38 K HN 0.954 nan 8.250 nan 0.000 0.463 39 A N 3.552 126.399 122.820 0.046 0.000 2.390 39 A HA 0.162 4.484 4.320 0.003 0.000 0.225 39 A C 0.274 177.984 177.584 0.211 0.000 1.232 39 A CA -0.049 52.061 52.037 0.121 0.000 0.964 39 A CB -0.248 18.728 19.000 -0.039 0.000 1.064 39 A HN 1.023 nan 8.150 nan 0.000 0.525 40 N N 0.140 118.903 118.700 0.105 0.000 1.188 40 N HA -0.252 4.490 4.740 0.003 0.000 0.128 40 N C 0.436 175.985 175.510 0.065 0.000 0.759 40 N CA 1.935 55.036 53.050 0.086 0.000 0.905 40 N CB -1.050 37.500 38.487 0.105 0.000 1.156 40 N HN 0.389 nan 8.380 nan 0.000 0.553 41 E N 0.022 120.228 120.200 0.011 0.000 2.482 41 E HA 0.059 4.411 4.350 0.003 0.000 0.196 41 E C 1.535 178.108 176.600 -0.045 0.000 1.047 41 E CA 0.481 56.850 56.400 -0.051 0.000 0.869 41 E CB -0.264 29.365 29.700 -0.119 0.000 0.836 41 E HN 0.491 nan 8.360 nan 0.000 0.520 42 Y N 0.299 120.653 120.300 0.090 0.000 2.224 42 Y HA -0.156 4.396 4.550 0.003 0.000 0.289 42 Y C 2.240 178.285 175.900 0.242 0.000 1.146 42 Y CA 1.072 59.276 58.100 0.172 0.000 1.182 42 Y CB -0.219 38.388 38.460 0.244 0.000 0.983 42 Y HN 0.096 nan 8.280 nan 0.000 0.524 43 A N -1.150 121.820 122.820 0.250 0.000 2.235 43 A HA -0.057 4.265 4.320 0.003 0.000 0.208 43 A C 2.095 179.725 177.584 0.077 0.000 1.172 43 A CA 1.382 53.469 52.037 0.083 0.000 0.786 43 A CB -0.811 18.058 19.000 -0.219 0.000 0.804 43 A HN 0.356 nan 8.150 nan 0.000 0.479 44 T N 0.405 115.002 114.554 0.071 0.000 2.777 44 T HA -0.087 4.265 4.350 0.003 0.000 0.266 44 T C 1.560 176.282 174.700 0.037 0.000 1.040 44 T CA 1.884 64.004 62.100 0.032 0.000 1.141 44 T CB -0.117 68.757 68.868 0.010 0.000 0.868 44 T HN 0.782 nan 8.240 nan 0.000 0.444 45 K N 0.922 121.354 120.400 0.053 0.000 2.618 45 K HA 0.260 4.582 4.320 0.003 0.000 0.207 45 K C -0.182 176.452 176.600 0.056 0.000 1.058 45 K CA -0.302 56.010 56.287 0.042 0.000 1.086 45 K CB -0.158 32.358 32.500 0.026 0.000 0.827 45 K HN 0.087 nan 8.250 nan 0.000 0.481 46 N N 1.693 120.447 118.700 0.089 0.000 2.573 46 N HA 0.218 4.960 4.740 0.003 0.000 0.262 46 N C -1.963 173.603 175.510 0.092 0.000 1.029 46 N CA -2.128 50.979 53.050 0.094 0.000 0.882 46 N CB 1.389 39.952 38.487 0.125 0.000 1.204 46 N HN -0.063 nan 8.380 nan 0.000 0.519 47 P HA -0.075 nan 4.420 nan 0.000 0.222 47 P C 0.317 177.633 177.300 0.026 0.000 1.147 47 P CA 0.903 64.020 63.100 0.028 0.000 0.790 47 P CB 0.368 32.076 31.700 0.012 0.000 0.780 48 N N -0.542 118.180 118.700 0.037 0.000 2.494 48 N HA -0.047 4.695 4.740 0.003 0.000 0.182 48 N C 0.426 175.983 175.510 0.079 0.000 1.076 48 N CA 0.164 53.225 53.050 0.020 0.000 0.908 48 N CB -0.492 37.989 38.487 -0.011 0.000 0.967 48 N HN 0.289 nan 8.380 nan 0.000 0.449 49 F N 1.847 121.757 119.950 -0.066 0.000 2.652 49 F HA 0.125 4.654 4.527 0.003 0.000 0.352 49 F C 0.804 176.546 175.800 -0.097 0.000 1.259 49 F CA -0.457 57.505 58.000 -0.065 0.000 1.249 49 F CB -0.040 38.951 39.000 -0.015 0.000 1.628 49 F HN -0.084 nan 8.300 nan 0.000 0.654 50 L N 3.280 124.541 121.223 0.063 0.000 2.477 50 L HA 0.103 4.444 4.340 0.003 0.000 0.220 50 L C 2.458 179.162 176.870 -0.278 0.000 1.106 50 L CA 0.607 55.361 54.840 -0.144 0.000 0.851 50 L CB -0.209 41.751 42.059 -0.165 0.000 0.994 50 L HN 0.588 nan 8.230 nan 0.000 0.462 51 G N -0.128 108.562 108.800 -0.183 0.000 2.744 51 G HA2 -0.083 3.879 3.960 0.003 0.000 0.211 51 G HA3 -0.083 3.879 3.960 0.003 0.000 0.211 51 G C 0.701 175.140 174.900 -0.767 0.000 1.143 51 G CA 0.305 45.239 45.100 -0.277 0.000 0.788 51 G HN 0.475 nan 8.290 nan 0.000 0.534 52 C N -2.155 116.694 119.300 -0.751 0.000 2.325 52 C HA 0.622 5.084 4.460 0.003 0.000 0.370 52 C C 1.930 176.704 174.990 -0.360 0.000 1.217 52 C CA -0.734 57.844 59.018 -0.733 0.000 2.254 52 C CB 1.188 28.523 27.740 -0.673 0.000 2.282 52 C HN 0.046 nan 8.230 nan 0.000 0.564 53 V N 1.575 121.406 119.914 -0.137 0.000 2.278 53 V HA -0.234 3.888 4.120 0.003 0.000 0.251 53 V C 2.644 178.712 176.094 -0.043 0.000 1.062 53 V CA 2.772 65.082 62.300 0.017 0.000 1.038 53 V CB -0.903 30.910 31.823 -0.016 0.000 0.646 53 V HN 0.967 nan 8.190 nan 0.000 0.447 54 E N 0.064 120.195 120.200 -0.115 0.000 2.150 54 E HA -0.125 4.227 4.350 0.003 0.000 0.193 54 E C 1.930 178.480 176.600 -0.083 0.000 0.985 54 E CA 1.195 57.539 56.400 -0.092 0.000 0.814 54 E CB -0.233 29.404 29.700 -0.105 0.000 0.752 54 E HN 0.576 nan 8.360 nan 0.000 0.466 55 N N -0.661 117.954 118.700 -0.142 0.000 2.368 55 N HA 0.175 4.917 4.740 0.003 0.000 0.178 55 N C -0.020 175.458 175.510 -0.054 0.000 1.076 55 N CA 0.838 53.829 53.050 -0.098 0.000 0.889 55 N CB 0.692 39.098 38.487 -0.135 0.000 1.040 55 N HN 0.081 nan 8.380 nan 0.000 0.463 56 A N 1.075 123.833 122.820 -0.103 0.000 2.745 56 A HA -0.205 4.117 4.320 0.003 0.000 0.296 56 A C 0.719 178.326 177.584 0.039 0.000 1.500 56 A CA 0.909 52.970 52.037 0.040 0.000 0.766 56 A CB -2.316 16.854 19.000 0.283 0.000 1.030 56 A HN 0.438 nan 8.150 nan 0.000 0.489 57 L N -4.305 116.787 121.223 -0.218 0.000 4.696 57 L HA -0.297 4.045 4.340 0.003 0.000 0.425 57 L C 1.714 178.550 176.870 -0.057 0.000 1.115 57 L CA 0.812 55.562 54.840 -0.149 0.000 0.996 57 L CB -1.968 40.036 42.059 -0.092 0.000 2.077 57 L HN 2.414 nan 8.230 nan 0.000 0.792 58 G N 0.575 109.368 108.800 -0.013 0.000 2.168 58 G HA2 -0.350 3.612 3.960 0.003 0.000 0.263 58 G HA3 -0.350 3.612 3.960 0.003 0.000 0.263 58 G C 0.562 175.493 174.900 0.051 0.000 0.977 58 G CA 0.691 45.796 45.100 0.008 0.000 0.659 58 G HN 0.889 nan 8.290 nan 0.000 0.533 59 I N -2.348 118.279 120.570 0.094 0.000 3.956 59 I HA 0.426 4.598 4.170 0.003 0.000 0.333 59 I C 1.992 178.199 176.117 0.149 0.000 1.302 59 I CA 0.461 61.835 61.300 0.124 0.000 1.122 59 I CB -0.071 37.976 38.000 0.079 0.000 1.013 59 I HN 0.139 nan 8.210 nan 0.000 0.405 60 R N 1.892 122.520 120.500 0.213 0.000 2.080 60 R HA -0.182 4.160 4.340 0.003 0.000 0.236 60 R C 1.590 178.002 176.300 0.186 0.000 1.137 60 R CA 2.577 58.843 56.100 0.276 0.000 0.943 60 R CB -0.143 30.372 30.300 0.358 0.000 0.846 60 R HN 0.345 nan 8.270 nan 0.000 0.431 61 D N -0.712 119.792 120.400 0.174 0.000 2.144 61 D HA -0.188 4.454 4.640 0.003 0.000 0.199 61 D C 1.385 177.781 176.300 0.160 0.000 0.984 61 D CA 1.027 55.112 54.000 0.141 0.000 0.834 61 D CB -0.433 40.441 40.800 0.123 0.000 0.955 61 D HN 0.405 nan 8.370 nan 0.000 0.465 62 W N 1.425 122.738 121.300 0.023 0.000 2.381 62 W HA -0.065 4.596 4.660 0.003 0.000 0.301 62 W C 1.908 178.455 176.519 0.045 0.000 1.205 62 W CA 1.009 58.371 57.345 0.029 0.000 1.285 62 W CB -0.417 29.058 29.460 0.026 0.000 1.133 62 W HN -0.098 nan 8.180 nan 0.000 0.521 63 L N 0.292 121.498 121.223 -0.027 0.000 2.083 63 L HA -0.190 4.152 4.340 0.003 0.000 0.209 63 L C 2.445 179.241 176.870 -0.123 0.000 1.083 63 L CA 1.785 56.508 54.840 -0.194 0.000 0.752 63 L CB -0.729 41.265 42.059 -0.109 0.000 0.899 63 L HN 0.042 nan 8.230 nan 0.000 0.433 64 E N -0.436 119.740 120.200 -0.039 0.000 2.076 64 E HA -0.168 4.184 4.350 0.003 0.000 0.190 64 E C 2.238 178.784 176.600 -0.090 0.000 0.979 64 E CA 1.280 57.665 56.400 -0.024 0.000 0.807 64 E CB 0.035 29.759 29.700 0.040 0.000 0.761 64 E HN 0.424 nan 8.360 nan 0.000 0.454 65 S N 0.532 116.178 115.700 -0.091 0.000 2.469 65 S HA -0.156 4.315 4.470 0.003 0.000 0.238 65 S C 1.621 176.109 174.600 -0.187 0.000 0.998 65 S CA 0.845 58.983 58.200 -0.104 0.000 0.957 65 S CB -0.066 63.104 63.200 -0.049 0.000 0.764 65 S HN 0.205 nan 8.310 nan 0.000 0.514 66 Q N 0.155 119.777 119.800 -0.295 0.000 2.360 66 Q HA 0.269 4.611 4.340 0.003 0.000 0.202 66 Q C 1.219 176.901 176.000 -0.531 0.000 0.915 66 Q CA 0.311 55.867 55.803 -0.410 0.000 0.943 66 Q CB 0.307 28.724 28.738 -0.535 0.000 1.064 66 Q HN 0.810 nan 8.270 nan 0.000 0.511 67 G N 1.143 109.710 108.800 -0.389 0.000 2.157 67 G HA2 -0.206 3.756 3.960 0.003 0.000 0.248 67 G HA3 -0.206 3.756 3.960 0.003 0.000 0.248 67 G C -0.012 174.657 174.900 -0.386 0.000 0.979 67 G CA -0.139 44.743 45.100 -0.363 0.000 0.650 67 G HN 0.383 nan 8.290 nan 0.000 0.529 68 H N -0.076 118.887 119.070 -0.179 0.000 2.508 68 H HA 0.491 5.049 4.556 0.003 0.000 0.358 68 H C 0.361 175.683 175.328 -0.010 0.000 1.212 68 H CA 0.031 56.014 56.048 -0.108 0.000 1.356 68 H CB 1.040 30.714 29.762 -0.146 0.000 1.525 68 H HN 0.379 nan 8.280 nan 0.000 0.578 69 Q N 1.413 121.332 119.800 0.197 0.000 2.278 69 Q HA 0.138 4.480 4.340 0.003 0.000 0.257 69 Q C -1.510 174.635 176.000 0.242 0.000 0.928 69 Q CA -0.658 55.247 55.803 0.170 0.000 0.932 69 Q CB 0.604 29.420 28.738 0.130 0.000 1.221 69 Q HN 0.458 nan 8.270 nan 0.000 0.434 70 Y N 5.991 126.325 120.300 0.057 0.000 2.478 70 Y HA 0.333 4.884 4.550 0.003 0.000 0.329 70 Y C -1.199 174.695 175.900 -0.009 0.000 0.967 70 Y CA -1.441 56.686 58.100 0.044 0.000 1.255 70 Y CB 0.620 39.130 38.460 0.082 0.000 1.103 70 Y HN 0.517 nan 8.280 nan 0.000 0.497 71 I N 7.458 127.955 120.570 -0.121 0.000 2.330 71 I HA 0.322 4.494 4.170 0.003 0.000 0.289 71 I C -0.630 175.238 176.117 -0.416 0.000 1.001 71 I CA -0.974 60.148 61.300 -0.297 0.000 1.193 71 I CB 1.170 38.905 38.000 -0.442 0.000 1.345 71 I HN 0.199 nan 8.210 nan 0.000 0.461 72 V N 5.656 125.319 119.914 -0.418 0.000 2.448 72 V HA 0.639 4.761 4.120 0.003 0.000 0.295 72 V C 0.127 176.089 176.094 -0.220 0.000 1.025 72 V CA -0.368 61.697 62.300 -0.392 0.000 0.859 72 V CB 1.944 33.523 31.823 -0.406 0.000 0.988 72 V HN 0.849 nan 8.190 nan 0.000 0.431 73 T N 1.524 115.957 114.554 -0.202 0.000 2.883 73 T HA 0.342 4.694 4.350 0.003 0.000 0.301 73 T C 0.099 174.764 174.700 -0.059 0.000 1.158 73 T CA -0.215 61.827 62.100 -0.096 0.000 1.007 73 T CB 1.980 70.816 68.868 -0.053 0.000 1.186 73 T HN 0.884 nan 8.240 nan 0.000 0.499 74 D N 1.075 121.481 120.400 0.011 0.000 2.369 74 D HA 0.062 4.704 4.640 0.003 0.000 0.211 74 D C -0.070 176.350 176.300 0.200 0.000 1.077 74 D CA -0.179 53.883 54.000 0.104 0.000 0.842 74 D CB 0.327 41.128 40.800 0.002 0.000 0.947 74 D HN 0.398 nan 8.370 nan 0.000 0.509 75 D N 1.522 121.978 120.400 0.095 0.000 2.411 75 D HA 0.088 4.730 4.640 0.003 0.000 0.225 75 D C 0.780 177.114 176.300 0.055 0.000 1.156 75 D CA -0.210 53.839 54.000 0.083 0.000 0.874 75 D CB 0.878 41.710 40.800 0.053 0.000 1.034 75 D HN 0.275 nan 8.370 nan 0.000 0.502 76 K N 1.595 122.024 120.400 0.049 0.000 2.521 76 K HA 0.239 4.561 4.320 0.003 0.000 0.213 76 K C -0.065 176.548 176.600 0.022 0.000 1.223 76 K CA -0.452 55.839 56.287 0.007 0.000 1.013 76 K CB 0.641 33.099 32.500 -0.070 0.000 1.017 76 K HN 0.018 nan 8.250 nan 0.000 0.591 77 E N 1.767 121.989 120.200 0.037 0.000 2.191 77 E HA 0.416 4.768 4.350 0.003 0.000 0.278 77 E C 0.488 177.109 176.600 0.035 0.000 0.972 77 E CA 0.286 56.714 56.400 0.047 0.000 0.804 77 E CB 1.523 31.253 29.700 0.050 0.000 1.110 77 E HN 0.428 nan 8.360 nan 0.000 0.394 78 G N 3.899 112.719 108.800 0.033 0.000 2.782 78 G HA2 -0.209 3.753 3.960 0.003 0.000 0.228 78 G HA3 -0.209 3.753 3.960 0.003 0.000 0.228 78 G C -1.976 172.933 174.900 0.015 0.000 1.372 78 G CA -0.514 44.598 45.100 0.020 0.000 0.862 78 G HN 0.452 nan 8.290 nan 0.000 0.547 79 P HA 0.164 nan 4.420 nan 0.000 0.226 79 P C 0.657 177.956 177.300 -0.002 0.000 1.153 79 P CA 1.739 64.840 63.100 0.002 0.000 0.777 79 P CB 0.121 31.820 31.700 -0.000 0.000 0.794 80 D N -2.374 118.027 120.400 0.001 0.000 2.563 80 D HA 0.045 4.687 4.640 0.003 0.000 0.237 80 D C 0.035 176.334 176.300 -0.001 0.000 1.282 80 D CA -0.164 53.833 54.000 -0.004 0.000 0.816 80 D CB -0.134 40.664 40.800 -0.003 0.000 1.066 80 D HN 0.210 nan 8.370 nan 0.000 0.501 81 C N -0.384 118.920 119.300 0.007 0.000 2.595 81 C HA 0.348 4.810 4.460 0.003 0.000 0.384 81 C C 2.326 177.322 174.990 0.011 0.000 1.289 81 C CA -0.690 58.337 59.018 0.015 0.000 2.372 81 C CB 1.593 29.348 27.740 0.026 0.000 2.593 81 C HN 0.183 nan 8.230 nan 0.000 0.639 82 E N 0.447 120.662 120.200 0.025 0.000 2.108 82 E HA -0.259 4.093 4.350 0.003 0.000 0.203 82 E C 1.606 178.264 176.600 0.096 0.000 1.022 82 E CA 2.121 58.553 56.400 0.054 0.000 0.823 82 E CB -0.387 29.357 29.700 0.074 0.000 0.744 82 E HN 0.787 nan 8.360 nan 0.000 0.456 83 L N 0.840 122.104 121.223 0.067 0.000 2.012 83 L HA -0.166 4.175 4.340 0.003 0.000 0.210 83 L C 2.219 179.120 176.870 0.051 0.000 1.073 83 L CA 2.425 57.304 54.840 0.065 0.000 0.748 83 L CB -0.720 41.350 42.059 0.018 0.000 0.891 83 L HN 0.158 nan 8.230 nan 0.000 0.431 84 E N -0.560 119.651 120.200 0.018 0.000 2.265 84 E HA -0.217 4.135 4.350 0.003 0.000 0.196 84 E C 2.129 178.708 176.600 -0.034 0.000 0.996 84 E CA 0.870 57.270 56.400 -0.001 0.000 0.832 84 E CB -0.117 29.581 29.700 -0.003 0.000 0.756 84 E HN 0.304 nan 8.360 nan 0.000 0.491 85 K N -0.272 120.078 120.400 -0.082 0.000 2.057 85 K HA -0.140 4.182 4.320 0.003 0.000 0.207 85 K C 1.478 177.925 176.600 -0.256 0.000 1.049 85 K CA 1.268 57.425 56.287 -0.216 0.000 0.931 85 K CB -0.089 32.190 32.500 -0.368 0.000 0.714 85 K HN 0.422 nan 8.250 nan 0.000 0.440 86 H N -0.609 118.448 119.070 -0.022 0.000 2.592 86 H HA 0.139 4.697 4.556 0.003 0.000 0.265 86 H C 2.094 177.402 175.328 -0.033 0.000 0.955 86 H CA 0.075 56.107 56.048 -0.027 0.000 1.175 86 H CB 0.300 30.045 29.762 -0.028 0.000 1.433 86 H HN 0.101 nan 8.280 nan 0.000 0.537 87 I N 1.483 122.093 120.570 0.067 0.000 2.185 87 I HA -0.231 3.941 4.170 0.003 0.000 0.246 87 I C -0.572 175.548 176.117 0.005 0.000 1.088 87 I CA 1.436 62.752 61.300 0.027 0.000 1.347 87 I CB -1.055 36.953 38.000 0.014 0.000 1.041 87 I HN 0.172 nan 8.210 nan 0.000 0.415 88 P HA -0.161 nan 4.420 nan 0.000 0.216 88 P C 0.574 177.857 177.300 -0.027 0.000 1.150 88 P CA 1.694 64.785 63.100 -0.015 0.000 0.837 88 P CB -0.097 31.591 31.700 -0.020 0.000 0.786 89 D N -2.113 118.268 120.400 -0.032 0.000 2.503 89 D HA 0.048 4.690 4.640 0.003 0.000 0.218 89 D C 0.407 176.594 176.300 -0.189 0.000 1.183 89 D CA -0.200 53.750 54.000 -0.084 0.000 0.827 89 D CB -0.978 39.794 40.800 -0.046 0.000 1.034 89 D HN 0.061 nan 8.370 nan 0.000 0.510 90 L N -1.046 120.108 121.223 -0.115 0.000 2.452 90 L HA 0.419 4.761 4.340 0.003 0.000 0.267 90 L C 0.830 177.575 176.870 -0.208 0.000 1.188 90 L CA 0.081 54.844 54.840 -0.129 0.000 0.821 90 L CB 0.193 42.241 42.059 -0.019 0.000 1.102 90 L HN -0.229 nan 8.230 nan 0.000 0.470 91 H N 0.548 119.664 119.070 0.077 0.000 2.439 91 H HA 0.394 4.952 4.556 0.003 0.000 0.299 91 H C -0.305 175.043 175.328 0.032 0.000 1.033 91 H CA 0.601 56.701 56.048 0.087 0.000 1.348 91 H CB 0.617 30.472 29.762 0.155 0.000 1.449 91 H HN 0.384 nan 8.280 nan 0.000 0.544 92 V N 1.893 121.879 119.914 0.119 0.000 2.540 92 V HA 0.211 4.333 4.120 0.003 0.000 0.302 92 V C -1.156 174.937 176.094 -0.002 0.000 1.035 92 V CA -0.897 61.398 62.300 -0.010 0.000 0.873 92 V CB 2.346 34.115 31.823 -0.090 0.000 0.992 92 V HN 0.080 nan 8.190 nan 0.000 0.428 93 L N 6.707 127.914 121.223 -0.027 0.000 2.294 93 L HA 0.631 4.973 4.340 0.003 0.000 0.283 93 L C -0.514 176.336 176.870 -0.034 0.000 1.015 93 L CA 0.143 54.964 54.840 -0.031 0.000 0.831 93 L CB 0.956 42.995 42.059 -0.033 0.000 1.217 93 L HN 0.561 nan 8.230 nan 0.000 0.420 94 I N 4.889 125.442 120.570 -0.028 0.000 2.301 94 I HA 0.339 4.511 4.170 0.003 0.000 0.292 94 I C 0.441 176.512 176.117 -0.077 0.000 1.046 94 I CA -0.087 61.217 61.300 0.006 0.000 1.282 94 I CB 0.811 38.894 38.000 0.138 0.000 1.409 94 I HN 0.772 nan 8.210 nan 0.000 0.484 95 S N 3.603 119.308 115.700 0.009 0.000 2.739 95 S HA 0.720 5.192 4.470 0.003 0.000 0.306 95 S C -0.292 174.347 174.600 0.065 0.000 1.115 95 S CA -0.693 57.510 58.200 0.006 0.000 0.985 95 S CB 2.328 65.597 63.200 0.114 0.000 1.133 95 S HN 0.546 nan 8.310 nan 0.000 0.541 96 T N 0.771 115.304 114.554 -0.034 0.000 3.032 96 T HA 0.535 4.887 4.350 0.003 0.000 0.312 96 T C -2.575 171.882 174.700 -0.404 0.000 1.078 96 T CA -1.481 60.557 62.100 -0.102 0.000 1.028 96 T CB 1.500 70.507 68.868 0.232 0.000 1.091 96 T HN 0.345 nan 8.240 nan 0.000 0.457 97 P HA 0.060 nan 4.420 nan 0.000 0.222 97 P C 0.833 177.777 177.300 -0.594 0.000 1.147 97 P CA 0.752 63.392 63.100 -0.766 0.000 0.790 97 P CB -0.037 31.236 31.700 -0.712 0.000 0.780 98 F N -2.702 117.122 119.950 -0.210 0.000 2.604 98 F HA 0.055 4.584 4.527 0.003 0.000 0.298 98 F C 1.089 176.971 175.800 0.135 0.000 1.131 98 F CA 0.838 58.728 58.000 -0.184 0.000 1.457 98 F CB -0.922 38.001 39.000 -0.130 0.000 1.095 98 F HN 0.034 nan 8.300 nan 0.000 0.574 99 H N -0.178 118.947 119.070 0.090 0.000 2.733 99 H HA 0.275 4.833 4.556 0.003 0.000 0.230 99 H C -2.993 172.251 175.328 -0.140 0.000 1.402 99 H CA -2.351 53.732 56.048 0.058 0.000 1.464 99 H CB 0.693 30.584 29.762 0.214 0.000 1.877 99 H HN -0.246 nan 8.280 nan 0.000 0.593 100 P HA 0.281 nan 4.420 nan 0.000 0.287 100 P C -0.303 176.550 177.300 -0.745 0.000 1.281 100 P CA -0.405 62.270 63.100 -0.708 0.000 0.781 100 P CB 1.319 32.489 31.700 -0.883 0.000 0.903 101 A N 4.559 127.134 122.820 -0.409 0.000 2.451 101 A HA 0.204 4.526 4.320 0.003 0.000 0.266 101 A C -0.576 176.916 177.584 -0.154 0.000 1.119 101 A CA -0.121 51.777 52.037 -0.233 0.000 0.786 101 A CB -0.726 18.218 19.000 -0.094 0.000 1.061 101 A HN 0.444 nan 8.150 nan 0.000 0.503 102 Y N 2.441 122.766 120.300 0.042 0.000 2.556 102 Y HA 0.309 4.861 4.550 0.003 0.000 0.352 102 Y C 0.306 176.224 175.900 0.031 0.000 1.006 102 Y CA -0.241 57.894 58.100 0.059 0.000 1.277 102 Y CB 0.784 39.264 38.460 0.032 0.000 1.136 102 Y HN 0.346 nan 8.280 nan 0.000 0.523 103 V N 4.688 124.686 119.914 0.140 0.000 2.267 103 V HA 0.120 4.242 4.120 0.003 0.000 0.254 103 V C 0.437 176.563 176.094 0.054 0.000 1.144 103 V CA -0.647 61.688 62.300 0.059 0.000 0.992 103 V CB -0.518 31.305 31.823 -0.001 0.000 1.199 103 V HN 0.840 nan 8.190 nan 0.000 0.493 104 T N 1.549 116.139 114.554 0.060 0.000 2.849 104 T HA 0.507 4.859 4.350 0.003 0.000 0.284 104 T C 1.568 176.280 174.700 0.021 0.000 1.004 104 T CA 0.018 62.143 62.100 0.042 0.000 1.021 104 T CB 1.680 70.569 68.868 0.036 0.000 1.013 104 T HN 0.520 nan 8.240 nan 0.000 0.527 105 A N -0.025 122.804 122.820 0.014 0.000 1.986 105 A HA -0.152 4.170 4.320 0.003 0.000 0.220 105 A C 2.277 179.865 177.584 0.007 0.000 1.171 105 A CA 2.058 54.100 52.037 0.008 0.000 0.640 105 A CB -1.081 17.923 19.000 0.006 0.000 0.811 105 A HN 1.036 nan 8.150 nan 0.000 0.451 106 E N -0.601 119.604 120.200 0.009 0.000 2.046 106 E HA -0.170 4.182 4.350 0.003 0.000 0.190 106 E C 2.271 178.876 176.600 0.008 0.000 0.982 106 E CA 0.860 57.264 56.400 0.007 0.000 0.800 106 E CB -0.089 29.614 29.700 0.006 0.000 0.756 106 E HN 0.580 nan 8.360 nan 0.000 0.449 107 R N 0.152 120.659 120.500 0.013 0.000 2.096 107 R HA -0.096 4.246 4.340 0.003 0.000 0.235 107 R C 2.421 178.726 176.300 0.008 0.000 1.127 107 R CA 1.379 57.487 56.100 0.013 0.000 0.968 107 R CB -0.214 30.099 30.300 0.021 0.000 0.861 107 R HN 0.286 nan 8.270 nan 0.000 0.440 108 I N 0.690 121.264 120.570 0.007 0.000 2.179 108 I HA -0.319 3.853 4.170 0.003 0.000 0.242 108 I C 2.553 178.672 176.117 0.003 0.000 1.088 108 I CA 1.295 62.597 61.300 0.003 0.000 1.357 108 I CB -0.223 37.777 38.000 0.000 0.000 1.051 108 I HN 0.128 nan 8.210 nan 0.000 0.409 109 K N 1.205 121.607 120.400 0.004 0.000 2.103 109 K HA -0.261 4.061 4.320 0.003 0.000 0.207 109 K C 2.109 178.711 176.600 0.003 0.000 1.048 109 K CA 1.565 57.854 56.287 0.004 0.000 0.930 109 K CB -0.076 32.426 32.500 0.003 0.000 0.716 109 K HN 0.195 nan 8.250 nan 0.000 0.444 110 K N 0.025 120.426 120.400 0.002 0.000 2.432 110 K HA 0.031 4.353 4.320 0.003 0.000 0.196 110 K C -0.052 176.547 176.600 -0.001 0.000 1.038 110 K CA 0.380 56.667 56.287 0.000 0.000 0.986 110 K CB 0.184 32.684 32.500 -0.000 0.000 0.782 110 K HN 0.037 nan 8.250 nan 0.000 0.485 111 A N 1.955 124.775 122.820 -0.000 0.000 2.798 111 A HA 0.187 4.509 4.320 0.003 0.000 0.316 111 A C 0.359 177.942 177.584 -0.002 0.000 1.506 111 A CA -0.651 51.384 52.037 -0.003 0.000 1.162 111 A CB 0.288 19.287 19.000 -0.001 0.000 1.138 111 A HN 0.143 nan 8.150 nan 0.000 0.532 112 K N 1.267 121.664 120.400 -0.006 0.000 2.116 112 K HA -0.047 4.275 4.320 0.003 0.000 0.203 112 K C 0.589 177.195 176.600 0.010 0.000 1.052 112 K CA 0.995 57.283 56.287 0.003 0.000 0.952 112 K CB 0.020 32.522 32.500 0.003 0.000 0.729 112 K HN 0.567 nan 8.250 nan 0.000 0.446 113 N N 0.923 119.613 118.700 -0.017 0.000 2.424 113 N HA -0.029 4.713 4.740 0.003 0.000 0.178 113 N C 0.347 175.881 175.510 0.040 0.000 1.060 113 N CA -0.056 52.985 53.050 -0.014 0.000 0.901 113 N CB -0.143 38.213 38.487 -0.219 0.000 0.979 113 N HN 0.058 nan 8.380 nan 0.000 0.451 114 L N 1.469 122.702 121.223 0.017 0.000 2.513 114 L HA -0.004 4.338 4.340 0.003 0.000 0.272 114 L C 1.192 178.105 176.870 0.072 0.000 1.187 114 L CA 0.610 55.473 54.840 0.038 0.000 0.895 114 L CB 0.685 42.752 42.059 0.012 0.000 1.147 114 L HN 0.039 nan 8.230 nan 0.000 0.483 115 K N 4.574 125.033 120.400 0.097 0.000 2.403 115 K HA 0.289 4.611 4.320 0.003 0.000 0.199 115 K C -0.582 176.046 176.600 0.048 0.000 1.199 115 K CA -0.047 56.302 56.287 0.102 0.000 0.924 115 K CB 0.203 32.820 32.500 0.196 0.000 1.137 115 K HN 0.466 nan 8.250 nan 0.000 0.510 116 L N 1.885 123.098 121.223 -0.016 0.000 2.409 116 L HA 0.518 4.860 4.340 0.003 0.000 0.272 116 L C -1.975 174.852 176.870 -0.071 0.000 0.980 116 L CA -0.737 54.057 54.840 -0.077 0.000 0.826 116 L CB 2.007 43.885 42.059 -0.302 0.000 1.268 116 L HN 0.112 nan 8.230 nan 0.000 0.407 117 L N 6.375 127.577 121.223 -0.035 0.000 2.318 117 L HA 0.522 4.864 4.340 0.003 0.000 0.277 117 L C -0.975 175.871 176.870 -0.039 0.000 1.008 117 L CA -0.284 54.531 54.840 -0.042 0.000 0.846 117 L CB 1.343 43.373 42.059 -0.049 0.000 1.220 117 L HN 0.501 nan 8.230 nan 0.000 0.423 118 L N 2.978 124.171 121.223 -0.050 0.000 2.296 118 L HA 0.485 4.827 4.340 0.003 0.000 0.286 118 L C -0.017 176.842 176.870 -0.019 0.000 1.023 118 L CA -0.414 54.390 54.840 -0.060 0.000 0.812 118 L CB 1.897 43.898 42.059 -0.095 0.000 1.223 118 L HN 0.471 nan 8.230 nan 0.000 0.421 119 T N 2.507 117.045 114.554 -0.027 0.000 2.728 119 T HA 0.344 4.696 4.350 0.003 0.000 0.296 119 T C 0.455 175.129 174.700 -0.045 0.000 0.940 119 T CA -0.401 61.699 62.100 -0.001 0.000 1.013 119 T CB 1.225 70.100 68.868 0.012 0.000 0.912 119 T HN 0.648 nan 8.240 nan 0.000 0.484 120 A N 3.647 126.448 122.820 -0.032 0.000 2.915 120 A HA 0.674 4.996 4.320 0.003 0.000 0.292 120 A C 1.099 178.323 177.584 -0.600 0.000 1.632 120 A CA 0.225 52.196 52.037 -0.110 0.000 1.337 120 A CB -1.018 18.045 19.000 0.104 0.000 1.111 120 A HN 1.225 nan 8.150 nan 0.000 0.569 121 G N 0.336 108.874 108.800 -0.436 0.000 2.291 121 G HA2 0.244 4.206 3.960 0.003 0.000 0.249 121 G HA3 0.244 4.206 3.960 0.003 0.000 0.249 121 G C -1.172 173.653 174.900 -0.126 0.000 1.340 121 G CA -0.492 44.377 45.100 -0.386 0.000 1.017 121 G HN 0.715 nan 8.290 nan 0.000 0.470 122 I N 1.049 121.572 120.570 -0.078 0.000 2.533 122 I HA 0.628 4.800 4.170 0.003 0.000 0.290 122 I C 0.342 176.485 176.117 0.042 0.000 1.056 122 I CA 0.105 61.415 61.300 0.016 0.000 1.057 122 I CB 1.997 40.035 38.000 0.063 0.000 1.240 122 I HN 2.076 nan 8.210 nan 0.000 0.423 123 G N 3.193 112.062 108.800 0.114 0.000 3.434 123 G HA2 -0.112 3.850 3.960 0.003 0.000 0.686 123 G HA3 -0.112 3.850 3.960 0.003 0.000 0.686 123 G C -0.292 174.728 174.900 0.200 0.000 1.099 123 G CA -0.599 44.621 45.100 0.200 0.000 0.931 123 G HN 0.561 nan 8.290 nan 0.000 0.520 124 S N 0.721 116.517 115.700 0.160 0.000 2.663 124 S HA 0.175 4.647 4.470 0.003 0.000 0.243 124 S C 1.551 176.057 174.600 -0.157 0.000 1.009 124 S CA 0.520 58.670 58.200 -0.084 0.000 0.988 124 S CB 0.190 63.262 63.200 -0.212 0.000 0.896 124 S HN 0.874 nan 8.310 nan 0.000 0.502 125 D N 0.968 121.447 120.400 0.131 0.000 2.312 125 D HA -0.177 4.465 4.640 0.003 0.000 0.211 125 D C 1.568 177.957 176.300 0.149 0.000 0.964 125 D CA 0.684 54.786 54.000 0.171 0.000 0.877 125 D CB -0.441 40.520 40.800 0.268 0.000 0.924 125 D HN 0.585 nan 8.370 nan 0.000 0.515 126 H N 0.252 119.383 119.070 0.102 0.000 2.567 126 H HA 0.138 4.696 4.556 0.003 0.000 0.276 126 H C 0.088 175.470 175.328 0.091 0.000 1.016 126 H CA 0.073 56.197 56.048 0.126 0.000 1.186 126 H CB -0.530 29.192 29.762 -0.067 0.000 1.351 126 H HN 0.247 nan 8.280 nan 0.000 0.605 127 I N 1.664 122.096 120.570 -0.229 0.000 2.441 127 I HA 0.024 4.195 4.170 0.003 0.000 0.295 127 I C 0.130 176.213 176.117 -0.057 0.000 0.994 127 I CA -0.912 60.295 61.300 -0.156 0.000 1.144 127 I CB 2.037 39.883 38.000 -0.256 0.000 1.314 127 I HN -0.105 nan 8.210 nan 0.000 0.445 128 D N 6.398 126.788 120.400 -0.016 0.000 2.429 128 D HA 0.062 4.704 4.640 0.003 0.000 0.253 128 D C 1.047 177.331 176.300 -0.027 0.000 1.294 128 D CA 0.418 54.416 54.000 -0.003 0.000 1.063 128 D CB 0.492 41.298 40.800 0.009 0.000 1.096 128 D HN 0.441 nan 8.370 nan 0.000 0.516 129 L N 2.263 123.462 121.223 -0.039 0.000 2.046 129 L HA -0.207 4.135 4.340 0.003 0.000 0.208 129 L C 2.389 179.238 176.870 -0.036 0.000 1.077 129 L CA 0.872 55.671 54.840 -0.067 0.000 0.747 129 L CB -0.304 41.688 42.059 -0.111 0.000 0.896 129 L HN 0.369 nan 8.230 nan 0.000 0.432 130 Q N -0.239 119.555 119.800 -0.010 0.000 2.167 130 Q HA -0.119 4.223 4.340 0.003 0.000 0.202 130 Q C 2.401 178.398 176.000 -0.005 0.000 0.970 130 Q CA 1.501 57.303 55.803 -0.002 0.000 0.855 130 Q CB -0.210 28.536 28.738 0.012 0.000 0.911 130 Q HN 0.548 nan 8.270 nan 0.000 0.438 131 A N 1.193 124.010 122.820 -0.005 0.000 1.898 131 A HA -0.046 4.276 4.320 0.003 0.000 0.216 131 A C 2.360 179.938 177.584 -0.010 0.000 1.181 131 A CA 1.665 53.700 52.037 -0.005 0.000 0.620 131 A CB -0.611 18.388 19.000 -0.002 0.000 0.819 131 A HN 0.353 nan 8.150 nan 0.000 0.442 132 A N 0.019 122.828 122.820 -0.019 0.000 1.908 132 A HA 0.115 4.437 4.320 0.003 0.000 0.218 132 A C 2.517 180.090 177.584 -0.018 0.000 1.181 132 A CA 2.233 54.257 52.037 -0.022 0.000 0.627 132 A CB -1.083 17.893 19.000 -0.039 0.000 0.818 132 A HN 1.081 nan 8.150 nan 0.000 0.445 133 A N -0.119 122.689 122.820 -0.021 0.000 1.883 133 A HA 0.097 4.418 4.320 0.003 0.000 0.217 133 A C 2.523 180.100 177.584 -0.012 0.000 1.186 133 A CA 2.341 54.367 52.037 -0.018 0.000 0.624 133 A CB -1.082 17.908 19.000 -0.016 0.000 0.822 133 A HN 1.134 nan 8.150 nan 0.000 0.444 134 A N -0.446 122.370 122.820 -0.008 0.000 1.933 134 A HA 0.223 4.545 4.320 0.003 0.000 0.218 134 A C 2.270 179.853 177.584 -0.003 0.000 1.175 134 A CA 1.830 53.865 52.037 -0.004 0.000 0.628 134 A CB -0.773 18.227 19.000 -0.002 0.000 0.814 134 A HN 1.150 nan 8.150 nan 0.000 0.444 135 A N -1.523 121.295 122.820 -0.003 0.000 2.238 135 A HA 0.418 4.740 4.320 0.003 0.000 0.208 135 A C 1.662 179.248 177.584 0.003 0.000 1.177 135 A CA 1.066 53.104 52.037 0.001 0.000 0.804 135 A CB -1.112 17.889 19.000 0.002 0.000 0.823 135 A HN 1.891 nan 8.150 nan 0.000 0.482 136 G N -0.799 108.000 108.800 -0.002 0.000 2.198 136 G HA2 -0.230 3.731 3.960 0.003 0.000 0.260 136 G HA3 -0.230 3.731 3.960 0.003 0.000 0.260 136 G C 0.053 174.955 174.900 0.003 0.000 1.025 136 G CA 0.616 45.715 45.100 -0.002 0.000 0.769 136 G HN 0.485 nan 8.290 nan 0.000 0.507 137 L N -0.757 120.467 121.223 0.002 0.000 2.416 137 L HA 0.759 5.101 4.340 0.003 0.000 0.263 137 L C 0.652 177.528 176.870 0.010 0.000 1.065 137 L CA -0.867 53.980 54.840 0.011 0.000 0.798 137 L CB 1.344 43.407 42.059 0.007 0.000 1.267 137 L HN 0.078 nan 8.230 nan 0.000 0.467 138 T N 0.788 115.362 114.554 0.032 0.000 2.786 138 T HA 0.505 4.856 4.350 0.003 0.000 0.283 138 T C -0.531 174.218 174.700 0.082 0.000 0.992 138 T CA -0.405 61.737 62.100 0.070 0.000 0.954 138 T CB 1.602 70.537 68.868 0.112 0.000 0.934 138 T HN 0.197 nan 8.240 nan 0.000 0.440 139 V N 2.681 122.644 119.914 0.082 0.000 2.384 139 V HA 0.862 4.983 4.120 0.003 0.000 0.287 139 V C 0.073 176.228 176.094 0.101 0.000 1.020 139 V CA -0.736 61.588 62.300 0.040 0.000 0.850 139 V CB 1.059 32.846 31.823 -0.059 0.000 0.987 139 V HN 1.092 nan 8.190 nan 0.000 0.436 140 A N 4.618 127.482 122.820 0.073 0.000 2.469 140 A HA 0.997 5.319 4.320 0.003 0.000 0.299 140 A C -0.597 176.950 177.584 -0.062 0.000 1.098 140 A CA -0.667 51.385 52.037 0.025 0.000 0.737 140 A CB 1.940 20.964 19.000 0.040 0.000 1.312 140 A HN 0.922 nan 8.150 nan 0.000 0.414 141 E N -0.492 119.661 120.200 -0.078 0.000 2.456 141 E HA 0.595 4.947 4.350 0.003 0.000 0.276 141 E C -1.471 175.080 176.600 -0.082 0.000 0.981 141 E CA -1.020 55.338 56.400 -0.070 0.000 0.814 141 E CB 1.598 31.284 29.700 -0.023 0.000 1.382 141 E HN 0.240 nan 8.360 nan 0.000 0.459 142 V N 1.791 121.674 119.914 -0.052 0.000 2.096 142 V HA 0.120 4.242 4.120 0.003 0.000 0.259 142 V C 0.006 176.104 176.094 0.007 0.000 1.420 142 V CA -0.406 61.875 62.300 -0.032 0.000 1.336 142 V CB -0.487 31.346 31.823 0.018 0.000 1.394 142 V HN 0.655 nan 8.190 nan 0.000 0.494 143 T N 3.174 117.728 114.554 -0.000 0.000 2.867 143 T HA 0.258 4.610 4.350 0.003 0.000 0.290 143 T C 1.478 176.194 174.700 0.028 0.000 1.025 143 T CA 1.528 63.643 62.100 0.025 0.000 1.146 143 T CB 0.365 69.248 68.868 0.025 0.000 1.024 143 T HN 1.227 nan 8.240 nan 0.000 0.519 144 G N 2.530 111.354 108.800 0.040 0.000 2.212 144 G HA2 -0.357 3.605 3.960 0.003 0.000 0.266 144 G HA3 -0.357 3.605 3.960 0.003 0.000 0.266 144 G C 1.280 176.209 174.900 0.050 0.000 0.978 144 G CA 0.946 46.068 45.100 0.038 0.000 0.632 144 G HN 1.026 nan 8.290 nan 0.000 0.537 145 S N 0.501 116.244 115.700 0.072 0.000 2.428 145 S HA -0.025 4.447 4.470 0.003 0.000 0.230 145 S C 1.409 176.082 174.600 0.121 0.000 1.014 145 S CA 1.638 59.897 58.200 0.099 0.000 0.957 145 S CB -0.158 63.140 63.200 0.163 0.000 0.784 145 S HN 1.351 nan 8.310 nan 0.000 0.499 146 N N 0.502 119.285 118.700 0.137 0.000 2.307 146 N HA 0.108 4.849 4.740 0.003 0.000 0.248 146 N C 0.892 176.464 175.510 0.103 0.000 1.322 146 N CA 0.288 53.424 53.050 0.143 0.000 0.861 146 N CB -0.182 38.451 38.487 0.242 0.000 1.303 146 N HN 0.353 nan 8.380 nan 0.000 0.498 147 V N -2.571 117.386 119.914 0.073 0.000 2.427 147 V HA -0.094 4.028 4.120 0.003 0.000 0.248 147 V C 1.772 177.885 176.094 0.032 0.000 1.051 147 V CA 1.139 63.469 62.300 0.050 0.000 1.048 147 V CB -0.844 31.000 31.823 0.036 0.000 0.666 147 V HN 0.070 nan 8.190 nan 0.000 0.456 148 V N 1.360 121.290 119.914 0.026 0.000 2.295 148 V HA -0.216 3.906 4.120 0.003 0.000 0.246 148 V C 2.903 179.005 176.094 0.013 0.000 1.049 148 V CA 2.417 64.725 62.300 0.013 0.000 1.024 148 V CB -0.893 30.934 31.823 0.006 0.000 0.648 148 V HN 0.657 nan 8.190 nan 0.000 0.447 149 S N 0.253 115.969 115.700 0.026 0.000 2.365 149 S HA -0.212 4.260 4.470 0.003 0.000 0.225 149 S C 1.978 176.593 174.600 0.026 0.000 1.039 149 S CA 1.810 60.026 58.200 0.026 0.000 1.033 149 S CB -0.437 62.794 63.200 0.052 0.000 0.887 149 S HN 0.411 nan 8.310 nan 0.000 0.447 150 V N 1.937 121.877 119.914 0.044 0.000 2.453 150 V HA -0.096 4.026 4.120 0.003 0.000 0.247 150 V C 2.668 178.760 176.094 -0.004 0.000 1.048 150 V CA 1.403 63.723 62.300 0.034 0.000 1.049 150 V CB -1.319 30.538 31.823 0.057 0.000 0.672 150 V HN 0.543 nan 8.190 nan 0.000 0.457 151 A N -0.046 122.770 122.820 -0.006 0.000 1.908 151 A HA -0.254 4.068 4.320 0.003 0.000 0.218 151 A C 2.182 179.744 177.584 -0.037 0.000 1.181 151 A CA 1.967 53.989 52.037 -0.025 0.000 0.627 151 A CB -0.448 18.541 19.000 -0.018 0.000 0.818 151 A HN 0.625 nan 8.150 nan 0.000 0.445 152 E N -0.644 119.540 120.200 -0.027 0.000 2.051 152 E HA -0.228 4.124 4.350 0.003 0.000 0.192 152 E C 1.733 178.299 176.600 -0.056 0.000 0.991 152 E CA 1.385 57.764 56.400 -0.035 0.000 0.799 152 E CB -0.230 29.454 29.700 -0.027 0.000 0.748 152 E HN 0.695 nan 8.360 nan 0.000 0.449 153 D N 0.342 120.713 120.400 -0.049 0.000 2.144 153 D HA -0.139 4.503 4.640 0.003 0.000 0.199 153 D C 1.717 177.963 176.300 -0.091 0.000 0.984 153 D CA 0.991 54.952 54.000 -0.064 0.000 0.834 153 D CB 0.186 40.964 40.800 -0.037 0.000 0.955 153 D HN 0.150 nan 8.370 nan 0.000 0.465 154 E N -0.124 120.022 120.200 -0.089 0.000 2.051 154 E HA -0.179 4.173 4.350 0.003 0.000 0.192 154 E C 2.210 178.724 176.600 -0.143 0.000 0.991 154 E CA 0.532 56.860 56.400 -0.119 0.000 0.799 154 E CB -0.138 29.499 29.700 -0.106 0.000 0.748 154 E HN 0.309 nan 8.360 nan 0.000 0.449 155 L N 0.843 121.985 121.223 -0.136 0.000 2.017 155 L HA -0.211 4.131 4.340 0.003 0.000 0.208 155 L C 2.602 179.359 176.870 -0.188 0.000 1.073 155 L CA 1.173 55.904 54.840 -0.183 0.000 0.745 155 L CB -0.160 41.795 42.059 -0.173 0.000 0.894 155 L HN 0.266 nan 8.230 nan 0.000 0.432 156 M N -0.528 118.985 119.600 -0.145 0.000 2.089 156 M HA -0.344 4.138 4.480 0.003 0.000 0.257 156 M C 2.327 178.530 176.300 -0.163 0.000 1.071 156 M CA 2.068 57.279 55.300 -0.148 0.000 1.096 156 M CB -0.175 32.343 32.600 -0.137 0.000 1.330 156 M HN 0.211 nan 8.290 nan 0.000 0.403 157 R N -0.163 120.241 120.500 -0.160 0.000 2.119 157 R HA 0.029 4.371 4.340 0.003 0.000 0.222 157 R C 2.100 178.301 176.300 -0.166 0.000 1.088 157 R CA 1.370 57.372 56.100 -0.163 0.000 0.984 157 R CB -0.348 29.844 30.300 -0.180 0.000 0.884 157 R HN 0.452 nan 8.270 nan 0.000 0.447 158 I N 1.003 121.465 120.570 -0.181 0.000 2.163 158 I HA -0.331 3.841 4.170 0.003 0.000 0.243 158 I C 2.136 178.158 176.117 -0.158 0.000 1.085 158 I CA 1.502 62.694 61.300 -0.181 0.000 1.347 158 I CB -0.265 37.609 38.000 -0.210 0.000 1.044 158 I HN 0.141 nan 8.210 nan 0.000 0.408 159 L N 0.165 121.287 121.223 -0.169 0.000 2.017 159 L HA -0.230 4.112 4.340 0.003 0.000 0.208 159 L C 2.531 179.358 176.870 -0.071 0.000 1.073 159 L CA 1.463 56.230 54.840 -0.123 0.000 0.745 159 L CB -0.493 41.492 42.059 -0.123 0.000 0.894 159 L HN 0.198 nan 8.230 nan 0.000 0.432 160 I N -0.265 120.254 120.570 -0.084 0.000 2.151 160 I HA -0.360 3.812 4.170 0.003 0.000 0.243 160 I C 2.432 178.553 176.117 0.007 0.000 1.080 160 I CA 1.586 62.873 61.300 -0.021 0.000 1.339 160 I CB -0.208 37.761 38.000 -0.053 0.000 1.039 160 I HN 0.229 nan 8.210 nan 0.000 0.409 161 L N -0.953 120.241 121.223 -0.049 0.000 2.005 161 L HA -0.227 4.115 4.340 0.003 0.000 0.207 161 L C 2.603 179.449 176.870 -0.039 0.000 1.072 161 L CA 1.120 55.928 54.840 -0.054 0.000 0.744 161 L CB -0.519 41.480 42.059 -0.100 0.000 0.895 161 L HN 0.276 nan 8.230 nan 0.000 0.433 162 M N 0.124 119.696 119.600 -0.046 0.000 2.108 162 M HA -0.174 4.308 4.480 0.003 0.000 0.261 162 M C 2.014 178.329 176.300 0.025 0.000 1.066 162 M CA 1.864 57.153 55.300 -0.017 0.000 1.107 162 M CB -0.242 32.340 32.600 -0.030 0.000 1.356 162 M HN 0.017 nan 8.290 nan 0.000 0.406 163 R N -0.684 119.827 120.500 0.019 0.000 2.334 163 R HA 0.234 4.576 4.340 0.003 0.000 0.216 163 R C -0.205 176.115 176.300 0.032 0.000 0.905 163 R CA 0.304 56.422 56.100 0.030 0.000 1.064 163 R CB -0.388 29.936 30.300 0.039 0.000 1.046 163 R HN 0.427 nan 8.270 nan 0.000 0.508 164 N N 0.445 119.162 118.700 0.028 0.000 2.725 164 N HA -0.236 4.506 4.740 0.003 0.000 0.251 164 N C 0.251 175.792 175.510 0.052 0.000 1.031 164 N CA 0.361 53.421 53.050 0.016 0.000 0.720 164 N CB -1.342 37.118 38.487 -0.045 0.000 0.930 164 N HN 0.289 nan 8.380 nan 0.000 0.543 165 F N 0.160 120.091 119.950 -0.031 0.000 2.161 165 F HA -0.149 4.380 4.527 0.003 0.000 0.300 165 F C 1.822 177.634 175.800 0.019 0.000 1.089 165 F CA 1.516 59.508 58.000 -0.013 0.000 1.282 165 F CB -0.063 38.922 39.000 -0.025 0.000 1.010 165 F HN 0.095 nan 8.300 nan 0.000 0.485 166 V N 1.577 121.470 119.914 -0.036 0.000 2.261 166 V HA -0.206 3.916 4.120 0.003 0.000 0.246 166 V C -0.246 175.768 176.094 -0.134 0.000 1.047 166 V CA 2.335 64.578 62.300 -0.095 0.000 1.015 166 V CB -1.866 29.988 31.823 0.052 0.000 0.642 166 V HN 0.207 nan 8.190 nan 0.000 0.446 167 P HA -0.148 nan 4.420 nan 0.000 0.217 167 P C 1.657 178.872 177.300 -0.140 0.000 1.148 167 P CA 1.933 64.987 63.100 -0.078 0.000 0.828 167 P CB -0.352 31.320 31.700 -0.047 0.000 0.783 168 G N -1.418 107.256 108.800 -0.211 0.000 2.402 168 G HA2 -0.296 3.666 3.960 0.003 0.000 0.216 168 G HA3 -0.296 3.666 3.960 0.003 0.000 0.216 168 G C 1.587 176.324 174.900 -0.271 0.000 1.162 168 G CA 0.496 45.446 45.100 -0.249 0.000 0.777 168 G HN 0.232 nan 8.290 nan 0.000 0.539 169 Y N 2.059 122.038 120.300 -0.534 0.000 2.200 169 Y HA -0.097 4.455 4.550 0.003 0.000 0.290 169 Y C 2.645 178.423 175.900 -0.203 0.000 1.137 169 Y CA 1.726 59.573 58.100 -0.422 0.000 1.163 169 Y CB -0.184 37.934 38.460 -0.570 0.000 0.988 169 Y HN 0.117 nan 8.280 nan 0.000 0.518 170 N N 0.433 119.039 118.700 -0.158 0.000 2.104 170 N HA -0.207 4.535 4.740 0.003 0.000 0.190 170 N C 1.752 177.158 175.510 -0.174 0.000 1.024 170 N CA 1.863 54.827 53.050 -0.145 0.000 0.853 170 N CB -0.509 37.958 38.487 -0.034 0.000 1.008 170 N HN 0.582 nan 8.380 nan 0.000 0.424 171 Q N 0.213 119.920 119.800 -0.155 0.000 2.124 171 Q HA -0.052 4.290 4.340 0.003 0.000 0.202 171 Q C 2.103 178.030 176.000 -0.122 0.000 0.977 171 Q CA 0.973 56.703 55.803 -0.120 0.000 0.850 171 Q CB -0.064 28.594 28.738 -0.133 0.000 0.901 171 Q HN 0.170 nan 8.270 nan 0.000 0.429 172 V N 0.989 120.794 119.914 -0.182 0.000 2.287 172 V HA -0.245 3.877 4.120 0.003 0.000 0.248 172 V C 2.438 178.436 176.094 -0.160 0.000 1.053 172 V CA 1.933 64.147 62.300 -0.144 0.000 1.027 172 V CB -0.768 30.957 31.823 -0.164 0.000 0.646 172 V HN 0.389 nan 8.190 nan 0.000 0.447 173 V N -1.222 118.520 119.914 -0.286 0.000 2.379 173 V HA -0.141 3.981 4.120 0.003 0.000 0.245 173 V C 2.035 178.060 176.094 -0.115 0.000 1.044 173 V CA 1.651 63.810 62.300 -0.233 0.000 1.036 173 V CB -0.994 30.622 31.823 -0.346 0.000 0.664 173 V HN 0.504 nan 8.190 nan 0.000 0.453 174 K N 1.358 121.697 120.400 -0.102 0.000 2.574 174 K HA 0.185 4.507 4.320 0.003 0.000 0.193 174 K C 1.602 178.189 176.600 -0.021 0.000 1.035 174 K CA 0.756 57.014 56.287 -0.048 0.000 0.982 174 K CB -0.541 31.936 32.500 -0.039 0.000 0.795 174 K HN 0.854 nan 8.250 nan 0.000 0.491 175 G N 1.901 110.692 108.800 -0.016 0.000 2.189 175 G HA2 -0.329 3.633 3.960 0.003 0.000 0.267 175 G HA3 -0.329 3.633 3.960 0.003 0.000 0.267 175 G C -0.105 174.825 174.900 0.050 0.000 0.975 175 G CA 0.536 45.646 45.100 0.016 0.000 0.644 175 G HN 0.494 nan 8.290 nan 0.000 0.537 176 E N -1.144 119.084 120.200 0.046 0.000 2.397 176 E HA 0.417 4.769 4.350 0.003 0.000 0.254 176 E C -0.078 176.641 176.600 0.198 0.000 1.231 176 E CA -0.220 56.230 56.400 0.085 0.000 0.954 176 E CB 0.732 30.452 29.700 0.032 0.000 1.024 176 E HN 0.352 nan 8.360 nan 0.000 0.481 177 W N 2.189 123.475 121.300 -0.024 0.000 2.916 177 W HA 0.195 4.858 4.660 0.004 0.000 0.317 177 W C -1.759 174.753 176.519 -0.012 0.000 1.047 177 W CA -0.346 56.987 57.345 -0.019 0.000 1.234 177 W CB 0.581 30.032 29.460 -0.016 0.000 1.143 177 W HN 0.600 nan 8.180 nan 0.000 0.372 178 N N 5.019 123.598 118.700 -0.201 0.000 2.750 178 N HA 0.137 4.879 4.740 0.003 0.000 0.253 178 N C 0.649 176.026 175.510 -0.222 0.000 1.408 178 N CA -0.143 52.833 53.050 -0.124 0.000 0.780 178 N CB 1.139 39.604 38.487 -0.037 0.000 1.191 178 N HN 0.080 nan 8.380 nan 0.000 0.511 179 V N 1.851 121.587 119.914 -0.297 0.000 2.277 179 V HA -0.326 3.796 4.120 0.003 0.000 0.253 179 V C 2.543 178.585 176.094 -0.086 0.000 1.067 179 V CA 2.610 64.774 62.300 -0.227 0.000 1.047 179 V CB -0.719 31.027 31.823 -0.128 0.000 0.649 179 V HN 0.714 nan 8.190 nan 0.000 0.447 180 A N 0.306 123.111 122.820 -0.025 0.000 2.019 180 A HA -0.062 4.260 4.320 0.003 0.000 0.219 180 A C 2.367 180.022 177.584 0.119 0.000 1.164 180 A CA 1.719 53.777 52.037 0.034 0.000 0.644 180 A CB -1.059 17.950 19.000 0.015 0.000 0.805 180 A HN 0.584 nan 8.150 nan 0.000 0.449 181 G N -0.416 108.425 108.800 0.069 0.000 2.470 181 G HA2 -0.056 3.906 3.960 0.003 0.000 0.220 181 G HA3 -0.056 3.906 3.960 0.003 0.000 0.220 181 G C 1.344 176.386 174.900 0.236 0.000 1.121 181 G CA 1.204 46.397 45.100 0.154 0.000 0.766 181 G HN 0.515 nan 8.290 nan 0.000 0.553 182 I N 0.437 121.049 120.570 0.070 0.000 2.729 182 I HA 0.185 4.357 4.170 0.003 0.000 0.256 182 I C 2.972 179.040 176.117 -0.082 0.000 1.115 182 I CA 0.726 62.005 61.300 -0.034 0.000 1.446 182 I CB -0.042 37.904 38.000 -0.089 0.000 1.176 182 I HN 0.093 nan 8.210 nan 0.000 0.446 183 A N 0.888 123.689 122.820 -0.031 0.000 2.125 183 A HA -0.227 4.095 4.320 0.003 0.000 0.219 183 A C 2.181 179.726 177.584 -0.065 0.000 1.156 183 A CA 1.524 53.525 52.037 -0.061 0.000 0.671 183 A CB -1.099 17.879 19.000 -0.037 0.000 0.794 183 A HN 0.708 nan 8.150 nan 0.000 0.459 184 Y N -2.441 117.816 120.300 -0.073 0.000 2.516 184 Y HA 0.237 4.789 4.550 0.003 0.000 0.291 184 Y C 1.977 177.849 175.900 -0.046 0.000 1.131 184 Y CA 1.055 59.119 58.100 -0.060 0.000 1.281 184 Y CB -0.092 38.350 38.460 -0.029 0.000 1.013 184 Y HN 0.141 nan 8.280 nan 0.000 0.554 185 R N 0.250 120.329 120.500 -0.701 0.000 2.369 185 R HA 0.458 4.800 4.340 0.003 0.000 0.210 185 R C 0.234 176.415 176.300 -0.198 0.000 0.881 185 R CA 0.375 56.121 56.100 -0.590 0.000 1.031 185 R CB 0.562 30.365 30.300 -0.829 0.000 1.184 185 R HN 0.250 nan 8.270 nan 0.000 0.581 186 A N 0.585 123.261 122.820 -0.238 0.000 2.327 186 A HA 0.507 4.829 4.320 0.003 0.000 0.283 186 A C -1.193 176.265 177.584 -0.211 0.000 1.127 186 A CA 0.026 51.992 52.037 -0.118 0.000 0.810 186 A CB 0.225 19.158 19.000 -0.110 0.000 1.066 186 A HN 0.169 nan 8.150 nan 0.000 0.492 187 Y N 0.087 120.350 120.300 -0.062 0.000 2.602 187 Y HA 0.353 4.905 4.550 0.004 0.000 0.342 187 Y C -0.118 175.768 175.900 -0.023 0.000 1.029 187 Y CA -0.790 57.285 58.100 -0.040 0.000 1.080 187 Y CB 1.688 40.121 38.460 -0.045 0.000 1.284 187 Y HN 0.629 nan 8.280 nan 0.000 0.485 188 D N 1.083 121.570 120.400 0.144 0.000 2.339 188 D HA 0.057 4.698 4.640 0.003 0.000 0.245 188 D C 0.725 177.089 176.300 0.105 0.000 1.115 188 D CA -0.138 53.926 54.000 0.106 0.000 0.917 188 D CB 1.421 42.275 40.800 0.089 0.000 1.192 188 D HN 0.430 nan 8.370 nan 0.000 0.428 189 L N 1.171 122.443 121.223 0.081 0.000 2.156 189 L HA -0.019 4.323 4.340 0.003 0.000 0.208 189 L C 0.863 177.777 176.870 0.073 0.000 1.095 189 L CA 1.160 56.025 54.840 0.041 0.000 0.770 189 L CB -0.418 41.623 42.059 -0.031 0.000 0.914 189 L HN 0.475 nan 8.230 nan 0.000 0.439 190 E N -0.471 119.802 120.200 0.122 0.000 2.765 190 E HA 0.078 4.430 4.350 0.003 0.000 0.256 190 E C 1.158 177.799 176.600 0.069 0.000 0.935 190 E CA 0.836 57.299 56.400 0.106 0.000 0.954 190 E CB -0.128 29.627 29.700 0.092 0.000 0.908 190 E HN 0.544 nan 8.360 nan 0.000 0.500 191 G N 3.843 112.676 108.800 0.055 0.000 2.225 191 G HA2 -0.247 3.715 3.960 0.003 0.000 0.254 191 G HA3 -0.247 3.715 3.960 0.003 0.000 0.254 191 G C 0.008 174.916 174.900 0.014 0.000 0.988 191 G CA 0.416 45.537 45.100 0.035 0.000 0.625 191 G HN 0.483 nan 8.290 nan 0.000 0.527 192 K N 1.004 121.407 120.400 0.006 0.000 2.126 192 K HA 0.537 4.859 4.320 0.003 0.000 0.257 192 K C 0.100 176.686 176.600 -0.024 0.000 1.007 192 K CA -0.141 56.130 56.287 -0.027 0.000 0.928 192 K CB 0.747 33.218 32.500 -0.048 0.000 1.013 192 K HN 0.114 nan 8.250 nan 0.000 0.473 193 T N 2.503 117.035 114.554 -0.037 0.000 2.743 193 T HA 0.442 4.794 4.350 0.003 0.000 0.293 193 T C 0.395 175.075 174.700 -0.033 0.000 0.945 193 T CA -0.412 61.672 62.100 -0.026 0.000 1.030 193 T CB 0.081 68.933 68.868 -0.026 0.000 0.912 193 T HN 0.280 nan 8.240 nan 0.000 0.483 194 I N 2.615 123.173 120.570 -0.020 0.000 2.389 194 I HA 0.531 4.703 4.170 0.003 0.000 0.288 194 I C 0.682 176.802 176.117 0.005 0.000 0.999 194 I CA -0.905 60.379 61.300 -0.027 0.000 1.129 194 I CB 1.836 39.809 38.000 -0.044 0.000 1.288 194 I HN 0.659 nan 8.210 nan 0.000 0.444 195 G N 2.816 111.620 108.800 0.007 0.000 2.417 195 G HA2 0.453 4.414 3.960 0.003 0.000 0.320 195 G HA3 0.453 4.414 3.960 0.003 0.000 0.320 195 G C -0.643 174.287 174.900 0.050 0.000 1.204 195 G CA -0.327 44.801 45.100 0.047 0.000 0.923 195 G HN 0.454 nan 8.290 nan 0.000 0.466 196 T N 1.437 116.048 114.554 0.095 0.000 2.744 196 T HA 0.351 4.703 4.350 0.003 0.000 0.291 196 T C 0.098 174.890 174.700 0.153 0.000 0.957 196 T CA -0.393 61.759 62.100 0.087 0.000 1.002 196 T CB 0.656 69.561 68.868 0.062 0.000 0.919 196 T HN 0.260 nan 8.240 nan 0.000 0.468 197 V N 5.427 125.421 119.914 0.134 0.000 2.338 197 V HA 0.636 4.758 4.120 0.003 0.000 0.255 197 V C 0.946 177.141 176.094 0.169 0.000 1.082 197 V CA 0.213 62.641 62.300 0.213 0.000 0.951 197 V CB -0.393 31.584 31.823 0.256 0.000 1.102 197 V HN 1.276 nan 8.190 nan 0.000 0.489 198 G N 3.924 112.825 108.800 0.169 0.000 3.367 198 G HA2 0.376 4.338 3.960 0.003 0.000 0.686 198 G HA3 0.376 4.338 3.960 0.003 0.000 0.686 198 G C -0.436 174.518 174.900 0.090 0.000 1.146 198 G CA -0.345 44.815 45.100 0.101 0.000 0.913 198 G HN 1.479 nan 8.290 nan 0.000 0.554 199 A N 1.731 124.596 122.820 0.076 0.000 3.355 199 A HA 0.852 5.174 4.320 0.003 0.000 0.290 199 A C 1.035 178.599 177.584 -0.034 0.000 0.973 199 A CA 0.944 52.980 52.037 -0.002 0.000 0.933 199 A CB 0.100 19.050 19.000 -0.083 0.000 1.138 199 A HN 2.113 nan 8.150 nan 0.000 0.490 200 G N 0.061 108.850 108.800 -0.019 0.000 2.829 200 G HA2 0.315 4.276 3.960 0.003 0.000 0.173 200 G HA3 0.315 4.276 3.960 0.003 0.000 0.173 200 G C 0.911 175.795 174.900 -0.027 0.000 1.476 200 G CA -0.313 44.775 45.100 -0.021 0.000 1.072 200 G HN 0.477 nan 8.290 nan 0.000 0.577 201 R N -0.868 119.625 120.500 -0.011 0.000 2.066 201 R HA 0.041 4.383 4.340 0.003 0.000 0.232 201 R C 2.593 178.886 176.300 -0.012 0.000 1.131 201 R CA 1.242 57.336 56.100 -0.009 0.000 0.955 201 R CB -0.422 29.882 30.300 0.007 0.000 0.851 201 R HN 0.429 nan 8.270 nan 0.000 0.432 202 I N -0.038 120.529 120.570 -0.005 0.000 2.202 202 I HA -0.148 4.024 4.170 0.003 0.000 0.242 202 I C 2.566 178.668 176.117 -0.024 0.000 1.091 202 I CA 1.400 62.696 61.300 -0.008 0.000 1.368 202 I CB -0.746 37.255 38.000 0.002 0.000 1.058 202 I HN 0.323 nan 8.210 nan 0.000 0.410 203 G N 1.235 110.018 108.800 -0.028 0.000 2.440 203 G HA2 -0.242 3.719 3.960 0.003 0.000 0.218 203 G HA3 -0.242 3.719 3.960 0.003 0.000 0.218 203 G C 1.731 176.590 174.900 -0.068 0.000 1.154 203 G CA 0.680 45.757 45.100 -0.040 0.000 0.767 203 G HN 0.331 nan 8.290 nan 0.000 0.552 204 K N -0.069 120.282 120.400 -0.082 0.000 2.026 204 K HA 0.040 4.361 4.320 0.003 0.000 0.208 204 K C 2.516 179.078 176.600 -0.063 0.000 1.048 204 K CA 0.904 57.133 56.287 -0.097 0.000 0.929 204 K CB -0.339 32.106 32.500 -0.092 0.000 0.713 204 K HN 0.266 nan 8.250 nan 0.000 0.439 205 L N 0.763 121.961 121.223 -0.042 0.000 2.083 205 L HA -0.197 4.145 4.340 0.003 0.000 0.209 205 L C 2.455 179.309 176.870 -0.026 0.000 1.083 205 L CA 0.489 55.313 54.840 -0.027 0.000 0.752 205 L CB -0.439 41.610 42.059 -0.017 0.000 0.899 205 L HN 0.177 nan 8.230 nan 0.000 0.433 206 L N 0.074 121.276 121.223 -0.034 0.000 1.989 206 L HA -0.223 4.118 4.340 0.003 0.000 0.211 206 L C 2.367 179.216 176.870 -0.034 0.000 1.071 206 L CA 1.809 56.624 54.840 -0.040 0.000 0.749 206 L CB -0.486 41.542 42.059 -0.052 0.000 0.890 206 L HN 0.080 nan 8.230 nan 0.000 0.431 207 L N -0.854 120.345 121.223 -0.040 0.000 2.079 207 L HA -0.278 4.064 4.340 0.003 0.000 0.210 207 L C 2.663 179.528 176.870 -0.008 0.000 1.081 207 L CA 1.568 56.391 54.840 -0.030 0.000 0.752 207 L CB -0.691 41.332 42.059 -0.060 0.000 0.896 207 L HN 0.433 nan 8.230 nan 0.000 0.433 208 Q N -0.423 119.369 119.800 -0.014 0.000 2.170 208 Q HA -0.198 4.144 4.340 0.003 0.000 0.203 208 Q C 2.320 178.340 176.000 0.033 0.000 0.976 208 Q CA 1.347 57.151 55.803 0.003 0.000 0.858 208 Q CB -0.034 28.699 28.738 -0.008 0.000 0.907 208 Q HN 0.424 nan 8.270 nan 0.000 0.433 209 R N -0.236 120.288 120.500 0.040 0.000 2.161 209 R HA 0.061 4.403 4.340 0.003 0.000 0.213 209 R C 1.893 178.302 176.300 0.181 0.000 1.055 209 R CA 0.445 56.598 56.100 0.088 0.000 0.996 209 R CB 0.186 30.518 30.300 0.054 0.000 0.901 209 R HN 0.189 nan 8.270 nan 0.000 0.456 210 L N 0.350 121.636 121.223 0.105 0.000 2.341 210 L HA -0.045 4.297 4.340 0.003 0.000 0.214 210 L C 2.159 179.163 176.870 0.223 0.000 1.115 210 L CA 0.574 55.493 54.840 0.131 0.000 0.820 210 L CB -0.148 41.907 42.059 -0.007 0.000 0.944 210 L HN 0.019 nan 8.230 nan 0.000 0.452 211 K N 1.693 122.176 120.400 0.138 0.000 2.034 211 K HA -0.166 4.156 4.320 0.003 0.000 0.214 211 K C -0.656 176.003 176.600 0.098 0.000 1.051 211 K CA 1.836 58.180 56.287 0.096 0.000 0.931 211 K CB -1.406 31.124 32.500 0.050 0.000 0.715 211 K HN 0.148 nan 8.250 nan 0.000 0.446 212 P HA -0.042 nan 4.420 nan 0.000 0.242 212 P C 0.404 177.639 177.300 -0.108 0.000 1.197 212 P CA 0.718 63.791 63.100 -0.045 0.000 0.765 212 P CB -0.051 31.572 31.700 -0.128 0.000 0.936 213 F N 0.558 120.502 119.950 -0.010 0.000 2.780 213 F HA 0.271 4.800 4.527 0.003 0.000 0.299 213 F C 1.717 177.515 175.800 -0.004 0.000 1.146 213 F CA 0.959 58.954 58.000 -0.009 0.000 1.428 213 F CB -0.763 38.229 39.000 -0.013 0.000 1.115 213 F HN 0.022 nan 8.300 nan 0.000 0.583 214 G N 0.767 109.649 108.800 0.138 0.000 2.324 214 G HA2 -0.268 3.694 3.960 0.003 0.000 0.292 214 G HA3 -0.268 3.694 3.960 0.003 0.000 0.292 214 G C -0.154 174.797 174.900 0.085 0.000 1.079 214 G CA -0.077 45.073 45.100 0.083 0.000 1.026 214 G HN 0.349 nan 8.290 nan 0.000 0.506 215 C N -0.565 118.788 119.300 0.088 0.000 2.354 215 C HA 0.719 5.181 4.460 0.003 0.000 0.381 215 C C 0.789 175.804 174.990 0.042 0.000 1.240 215 C CA -0.859 58.193 59.018 0.057 0.000 2.089 215 C CB 1.585 29.351 27.740 0.042 0.000 2.234 215 C HN 0.734 nan 8.230 nan 0.000 0.544 216 N N 1.174 119.891 118.700 0.027 0.000 2.500 216 N HA 0.400 5.141 4.740 0.003 0.000 0.236 216 N C -1.186 174.344 175.510 0.032 0.000 1.022 216 N CA 0.027 53.093 53.050 0.027 0.000 0.935 216 N CB -0.124 38.373 38.487 0.016 0.000 1.147 216 N HN 0.520 nan 8.380 nan 0.000 0.512 217 L N 3.997 125.250 121.223 0.050 0.000 2.276 217 L HA 0.453 4.795 4.340 0.003 0.000 0.286 217 L C -0.166 176.767 176.870 0.103 0.000 1.061 217 L CA -0.631 54.249 54.840 0.067 0.000 0.807 217 L CB 0.767 42.868 42.059 0.070 0.000 1.177 217 L HN 0.310 nan 8.230 nan 0.000 0.429 218 L N 3.917 125.205 121.223 0.108 0.000 2.319 218 L HA 0.624 4.966 4.340 0.003 0.000 0.267 218 L C -1.007 176.006 176.870 0.239 0.000 1.011 218 L CA -0.998 53.922 54.840 0.132 0.000 0.818 218 L CB 1.968 44.057 42.059 0.051 0.000 1.316 218 L HN 0.459 nan 8.230 nan 0.000 0.432 219 Y N -0.708 119.645 120.300 0.088 0.000 2.513 219 Y HA 0.634 5.187 4.550 0.005 0.000 0.340 219 Y C -1.251 174.754 175.900 0.175 0.000 1.055 219 Y CA -1.188 56.986 58.100 0.123 0.000 1.020 219 Y CB 1.148 39.679 38.460 0.119 0.000 1.301 219 Y HN 0.570 nan 8.280 nan 0.000 0.453 220 H N 2.777 121.911 119.070 0.107 0.000 2.489 220 H HA 0.668 5.225 4.556 0.001 0.000 0.343 220 H C -1.683 173.784 175.328 0.233 0.000 1.086 220 H CA -0.353 55.718 56.048 0.038 0.000 1.198 220 H CB 1.593 31.350 29.762 -0.008 0.000 1.490 220 H HN 0.914 nan 8.280 nan 0.000 0.504 221 D N 2.610 122.759 120.400 -0.419 0.000 2.622 221 D HA 0.156 4.798 4.640 0.003 0.000 0.255 221 D C 0.404 176.572 176.300 -0.221 0.000 1.246 221 D CA -0.555 53.296 54.000 -0.247 0.000 0.795 221 D CB 1.740 42.601 40.800 0.102 0.000 1.369 221 D HN 0.714 nan 8.370 nan 0.000 0.425 222 R N 0.209 120.648 120.500 -0.102 0.000 2.189 222 R HA 0.119 4.461 4.340 0.003 0.000 0.223 222 R C 0.282 176.602 176.300 0.033 0.000 1.092 222 R CA 0.711 56.815 56.100 0.007 0.000 0.989 222 R CB 0.081 30.393 30.300 0.019 0.000 0.876 222 R HN 0.220 nan 8.270 nan 0.000 0.457 223 L N 1.215 122.440 121.223 0.003 0.000 2.305 223 L HA 0.294 4.636 4.340 0.003 0.000 0.284 223 L C -0.153 176.641 176.870 -0.127 0.000 1.013 223 L CA -0.630 54.178 54.840 -0.053 0.000 0.819 223 L CB 1.816 43.856 42.059 -0.032 0.000 1.227 223 L HN -0.010 nan 8.230 nan 0.000 0.417 224 Q N 3.181 122.764 119.800 -0.361 0.000 2.327 224 Q HA 0.380 4.721 4.340 0.003 0.000 0.254 224 Q C -0.449 175.437 176.000 -0.190 0.000 0.952 224 Q CA -0.433 55.038 55.803 -0.553 0.000 0.884 224 Q CB 1.126 29.274 28.738 -0.982 0.000 1.224 224 Q HN 0.540 nan 8.270 nan 0.000 0.422 225 M N 1.948 121.511 119.600 -0.062 0.000 2.198 225 M HA 0.266 4.747 4.480 0.003 0.000 0.315 225 M C 0.324 176.580 176.300 -0.074 0.000 1.134 225 M CA -0.393 54.847 55.300 -0.100 0.000 1.171 225 M CB 0.414 32.895 32.600 -0.198 0.000 1.413 225 M HN 0.730 nan 8.290 nan 0.000 0.467 226 A N 1.777 124.559 122.820 -0.065 0.000 2.561 226 A HA 0.157 4.479 4.320 0.003 0.000 0.234 226 A C -1.781 175.787 177.584 -0.026 0.000 1.055 226 A CA -0.983 51.028 52.037 -0.043 0.000 0.756 226 A CB -0.710 18.268 19.000 -0.036 0.000 0.986 226 A HN 0.624 nan 8.150 nan 0.000 0.505 227 P HA -0.106 nan 4.420 nan 0.000 0.218 227 P C 0.807 178.111 177.300 0.005 0.000 1.149 227 P CA 1.375 64.478 63.100 0.005 0.000 0.817 227 P CB 0.138 31.841 31.700 0.006 0.000 0.785 228 E N -0.443 119.755 120.200 -0.004 0.000 2.085 228 E HA -0.183 4.169 4.350 0.003 0.000 0.194 228 E C 1.853 178.448 176.600 -0.008 0.000 0.994 228 E CA 0.892 57.289 56.400 -0.004 0.000 0.801 228 E CB -1.307 28.388 29.700 -0.008 0.000 0.743 228 E HN 0.122 nan 8.360 nan 0.000 0.453 229 L N 1.242 122.453 121.223 -0.021 0.000 2.056 229 L HA -0.135 4.207 4.340 0.003 0.000 0.207 229 L C 1.821 178.674 176.870 -0.029 0.000 1.078 229 L CA 1.813 56.632 54.840 -0.035 0.000 0.749 229 L CB -0.470 41.550 42.059 -0.064 0.000 0.901 229 L HN 0.097 nan 8.230 nan 0.000 0.433 230 E N -0.565 119.629 120.200 -0.010 0.000 2.070 230 E HA -0.290 4.061 4.350 0.003 0.000 0.197 230 E C 2.134 178.760 176.600 0.043 0.000 1.004 230 E CA 1.720 58.144 56.400 0.041 0.000 0.805 230 E CB -0.115 29.649 29.700 0.107 0.000 0.744 230 E HN 0.485 nan 8.360 nan 0.000 0.451 231 K N 0.717 121.135 120.400 0.030 0.000 2.057 231 K HA -0.126 4.196 4.320 0.003 0.000 0.206 231 K C 2.092 178.704 176.600 0.019 0.000 1.050 231 K CA 1.137 57.441 56.287 0.028 0.000 0.935 231 K CB 0.001 32.514 32.500 0.021 0.000 0.715 231 K HN 0.102 nan 8.250 nan 0.000 0.439 232 E N -0.063 120.142 120.200 0.008 0.000 2.085 232 E HA -0.183 4.169 4.350 0.003 0.000 0.194 232 E C 2.011 178.616 176.600 0.008 0.000 0.994 232 E CA 1.908 58.310 56.400 0.004 0.000 0.801 232 E CB -0.107 29.590 29.700 -0.005 0.000 0.743 232 E HN 0.459 nan 8.360 nan 0.000 0.453 233 T N -3.364 111.194 114.554 0.006 0.000 3.054 233 T HA 0.179 4.531 4.350 0.003 0.000 0.259 233 T C 1.625 176.343 174.700 0.031 0.000 1.092 233 T CA 0.491 62.597 62.100 0.011 0.000 1.121 233 T CB 0.403 69.264 68.868 -0.011 0.000 0.912 233 T HN 0.309 nan 8.240 nan 0.000 0.489 234 G N 1.438 110.262 108.800 0.040 0.000 2.143 234 G HA2 -0.024 3.938 3.960 0.003 0.000 0.248 234 G HA3 -0.024 3.938 3.960 0.003 0.000 0.248 234 G C 0.181 175.130 174.900 0.081 0.000 0.991 234 G CA -0.054 45.079 45.100 0.054 0.000 0.689 234 G HN 1.202 nan 8.290 nan 0.000 0.522 235 A N -0.154 122.726 122.820 0.099 0.000 2.328 235 A HA 0.718 5.040 4.320 0.003 0.000 0.284 235 A C 0.358 178.120 177.584 0.296 0.000 1.160 235 A CA 0.348 52.491 52.037 0.178 0.000 0.818 235 A CB 0.722 19.806 19.000 0.139 0.000 1.087 235 A HN 0.714 nan 8.150 nan 0.000 0.504 236 K N 2.664 123.232 120.400 0.281 0.000 2.206 236 K HA 0.447 4.769 4.320 0.003 0.000 0.264 236 K C -1.117 175.529 176.600 0.076 0.000 0.967 236 K CA -0.533 55.874 56.287 0.200 0.000 0.844 236 K CB 0.670 33.226 32.500 0.093 0.000 1.099 236 K HN 0.513 nan 8.250 nan 0.000 0.441 237 F N 5.102 124.917 119.950 -0.225 0.000 2.504 237 F HA 0.243 4.769 4.527 -0.001 0.000 0.369 237 F C -0.883 174.705 175.800 -0.354 0.000 1.082 237 F CA -0.283 57.306 58.000 -0.685 0.000 1.216 237 F CB 0.759 39.511 39.000 -0.413 0.000 1.108 237 F HN 0.166 nan 8.300 nan 0.000 0.554 238 V N 8.067 127.474 119.914 -0.845 0.000 2.304 238 V HA 0.122 4.243 4.120 0.003 0.000 0.278 238 V C 0.926 176.517 176.094 -0.839 0.000 1.018 238 V CA -0.522 61.386 62.300 -0.653 0.000 0.814 238 V CB 0.927 32.574 31.823 -0.294 0.000 1.021 238 V HN 0.931 nan 8.190 nan 0.000 0.440 239 E N 2.762 122.367 120.200 -0.992 0.000 2.110 239 E HA -0.176 4.176 4.350 0.003 0.000 0.193 239 E C 0.591 177.094 176.600 -0.161 0.000 0.988 239 E CA 0.979 56.963 56.400 -0.692 0.000 0.804 239 E CB 0.355 29.827 29.700 -0.379 0.000 0.745 239 E HN 0.771 nan 8.360 nan 0.000 0.458 240 D N 0.202 120.492 120.400 -0.182 0.000 2.280 240 D HA -0.010 4.632 4.640 0.003 0.000 0.236 240 D C 0.873 176.997 176.300 -0.293 0.000 1.082 240 D CA -0.340 53.567 54.000 -0.155 0.000 0.834 240 D CB 1.552 42.277 40.800 -0.125 0.000 1.100 240 D HN 0.041 nan 8.370 nan 0.000 0.486 241 L N 5.165 126.053 121.223 -0.559 0.000 2.013 241 L HA -0.191 4.151 4.340 0.003 0.000 0.212 241 L C 1.406 178.082 176.870 -0.322 0.000 1.073 241 L CA 1.820 56.242 54.840 -0.697 0.000 0.753 241 L CB -0.870 40.713 42.059 -0.795 0.000 0.890 241 L HN 0.435 nan 8.230 nan 0.000 0.432 242 N N -0.177 118.379 118.700 -0.241 0.000 2.272 242 N HA -0.235 4.507 4.740 0.003 0.000 0.185 242 N C 1.797 177.233 175.510 -0.122 0.000 1.014 242 N CA 1.410 54.365 53.050 -0.158 0.000 0.870 242 N CB -0.213 38.196 38.487 -0.129 0.000 0.975 242 N HN 0.627 nan 8.380 nan 0.000 0.433 243 E N 0.119 120.239 120.200 -0.132 0.000 2.107 243 E HA -0.094 4.258 4.350 0.003 0.000 0.191 243 E C 1.917 178.458 176.600 -0.097 0.000 0.982 243 E CA 0.475 56.811 56.400 -0.106 0.000 0.809 243 E CB 0.016 29.648 29.700 -0.113 0.000 0.756 243 E HN 0.284 nan 8.360 nan 0.000 0.459 244 M N 0.471 120.001 119.600 -0.116 0.000 2.156 244 M HA -0.114 4.368 4.480 0.003 0.000 0.264 244 M C 2.043 178.316 176.300 -0.046 0.000 1.067 244 M CA 1.068 56.320 55.300 -0.080 0.000 1.131 244 M CB 0.021 32.575 32.600 -0.076 0.000 1.368 244 M HN 0.174 nan 8.290 nan 0.000 0.416 245 L N 0.684 121.880 121.223 -0.045 0.000 2.021 245 L HA -0.198 4.144 4.340 0.003 0.000 0.215 245 L C -0.538 176.334 176.870 0.002 0.000 1.074 245 L CA 1.566 56.405 54.840 -0.001 0.000 0.760 245 L CB -2.463 39.598 42.059 0.003 0.000 0.889 245 L HN 0.293 nan 8.230 nan 0.000 0.433 246 P HA -0.142 nan 4.420 nan 0.000 0.223 246 P C 1.035 178.323 177.300 -0.020 0.000 1.151 246 P CA 1.309 64.404 63.100 -0.008 0.000 0.787 246 P CB -0.033 31.659 31.700 -0.012 0.000 0.788 247 K N -1.017 119.368 120.400 -0.025 0.000 2.439 247 K HA 0.024 4.346 4.320 0.003 0.000 0.197 247 K C 0.509 177.089 176.600 -0.032 0.000 1.041 247 K CA 0.262 56.532 56.287 -0.029 0.000 0.970 247 K CB -0.309 32.174 32.500 -0.028 0.000 0.773 247 K HN 0.157 nan 8.250 nan 0.000 0.479 248 C N 2.348 121.631 119.300 -0.029 0.000 2.325 248 C HA 0.153 4.615 4.460 0.003 0.000 0.347 248 C C 1.389 176.344 174.990 -0.058 0.000 1.263 248 C CA -1.038 57.959 59.018 -0.035 0.000 1.806 248 C CB 0.453 28.183 27.740 -0.018 0.000 2.405 248 C HN 0.433 nan 8.230 nan 0.000 0.537 249 D N 1.316 121.672 120.400 -0.073 0.000 2.117 249 D HA -0.040 4.602 4.640 0.003 0.000 0.198 249 D C 0.527 176.766 176.300 -0.102 0.000 0.982 249 D CA 1.460 55.399 54.000 -0.102 0.000 0.828 249 D CB 0.267 40.997 40.800 -0.116 0.000 0.967 249 D HN 0.366 nan 8.370 nan 0.000 0.464 250 V N 1.895 121.755 119.914 -0.089 0.000 2.604 250 V HA 0.291 4.413 4.120 0.003 0.000 0.305 250 V C -0.138 175.906 176.094 -0.083 0.000 1.043 250 V CA -0.726 61.515 62.300 -0.099 0.000 0.888 250 V CB 2.919 34.675 31.823 -0.111 0.000 0.995 250 V HN -0.045 nan 8.190 nan 0.000 0.429 251 I N 4.661 125.171 120.570 -0.101 0.000 2.433 251 I HA 0.528 4.699 4.170 0.003 0.000 0.292 251 I C -0.516 175.512 176.117 -0.147 0.000 1.001 251 I CA -0.485 60.760 61.300 -0.092 0.000 1.119 251 I CB 2.130 40.086 38.000 -0.074 0.000 1.289 251 I HN 0.307 nan 8.210 nan 0.000 0.438 252 V N 6.468 126.313 119.914 -0.115 0.000 2.487 252 V HA 0.439 4.561 4.120 0.003 0.000 0.298 252 V C 0.072 176.099 176.094 -0.113 0.000 1.028 252 V CA -0.782 61.434 62.300 -0.139 0.000 0.860 252 V CB 2.292 34.049 31.823 -0.110 0.000 0.991 252 V HN 0.333 nan 8.190 nan 0.000 0.427 253 I N 4.375 124.847 120.570 -0.163 0.000 2.337 253 I HA 0.384 4.556 4.170 0.003 0.000 0.291 253 I C 0.423 176.504 176.117 -0.060 0.000 1.046 253 I CA 0.204 61.431 61.300 -0.122 0.000 1.324 253 I CB 0.613 38.501 38.000 -0.188 0.000 1.409 253 I HN 0.639 nan 8.210 nan 0.000 0.494 254 N N 6.562 125.258 118.700 -0.008 0.000 2.598 254 N HA 0.318 5.060 4.740 0.003 0.000 0.295 254 N C -0.655 174.860 175.510 0.009 0.000 1.729 254 N CA -0.080 52.968 53.050 -0.004 0.000 0.877 254 N CB 0.856 39.341 38.487 -0.003 0.000 1.405 254 N HN 0.521 nan 8.380 nan 0.000 0.491 255 M N 0.319 119.926 119.600 0.012 0.000 2.664 255 M HA 0.558 5.040 4.480 0.003 0.000 0.314 255 M C -2.280 173.993 176.300 -0.045 0.000 1.200 255 M CA -1.732 53.563 55.300 -0.009 0.000 0.916 255 M CB 1.697 34.313 32.600 0.027 0.000 1.717 255 M HN -0.160 nan 8.290 nan 0.000 0.470 256 P HA 0.161 nan 4.420 nan 0.000 0.273 256 P C -1.118 176.108 177.300 -0.124 0.000 1.250 256 P CA -0.631 62.346 63.100 -0.205 0.000 0.793 256 P CB 0.394 31.695 31.700 -0.664 0.000 1.011 257 L N 1.814 123.023 121.223 -0.024 0.000 2.342 257 L HA 0.351 4.692 4.340 0.003 0.000 0.285 257 L C 0.221 177.141 176.870 0.084 0.000 1.095 257 L CA 0.624 55.501 54.840 0.061 0.000 0.843 257 L CB -0.987 41.150 42.059 0.130 0.000 1.201 257 L HN 0.568 nan 8.230 nan 0.000 0.445 258 T N -0.191 114.391 114.554 0.047 0.000 2.807 258 T HA 0.335 4.687 4.350 0.003 0.000 0.277 258 T C 0.714 175.471 174.700 0.095 0.000 1.006 258 T CA -0.235 61.920 62.100 0.092 0.000 1.006 258 T CB 0.923 69.797 68.868 0.009 0.000 1.274 258 T HN 0.588 nan 8.240 nan 0.000 0.569 259 E N 0.261 120.519 120.200 0.097 0.000 2.072 259 E HA -0.131 4.221 4.350 0.003 0.000 0.191 259 E C 1.739 178.372 176.600 0.055 0.000 0.985 259 E CA 1.046 57.489 56.400 0.072 0.000 0.801 259 E CB -0.057 29.683 29.700 0.066 0.000 0.750 259 E HN 0.630 nan 8.360 nan 0.000 0.452 260 K N -0.269 120.161 120.400 0.051 0.000 2.155 260 K HA -0.059 4.263 4.320 0.003 0.000 0.203 260 K C 2.208 178.834 176.600 0.044 0.000 1.052 260 K CA 1.550 57.861 56.287 0.040 0.000 0.948 260 K CB -0.024 32.498 32.500 0.037 0.000 0.728 260 K HN 0.203 nan 8.250 nan 0.000 0.448 261 T N -1.410 113.176 114.554 0.053 0.000 3.065 261 T HA 0.021 4.373 4.350 0.003 0.000 0.252 261 T C 0.841 175.597 174.700 0.093 0.000 1.099 261 T CA -0.275 61.870 62.100 0.075 0.000 1.063 261 T CB 0.041 68.955 68.868 0.076 0.000 0.948 261 T HN -0.005 nan 8.240 nan 0.000 0.506 262 R N 1.100 121.648 120.500 0.080 0.000 2.484 262 R HA 0.356 4.697 4.340 0.003 0.000 0.293 262 R C 1.364 177.713 176.300 0.081 0.000 1.023 262 R CA 0.911 57.062 56.100 0.085 0.000 1.037 262 R CB -0.388 29.956 30.300 0.073 0.000 0.951 262 R HN 0.475 nan 8.270 nan 0.000 0.418 263 G N 5.029 113.890 108.800 0.101 0.000 2.337 263 G HA2 -0.363 3.598 3.960 0.003 0.000 0.290 263 G HA3 -0.363 3.598 3.960 0.003 0.000 0.290 263 G C 0.806 175.759 174.900 0.087 0.000 1.003 263 G CA 0.974 46.136 45.100 0.102 0.000 0.825 263 G HN 0.845 nan 8.290 nan 0.000 0.509 264 M N -2.385 117.269 119.600 0.090 0.000 2.213 264 M HA 0.237 4.719 4.480 0.003 0.000 0.263 264 M C 1.038 177.273 176.300 -0.108 0.000 1.062 264 M CA 1.182 56.474 55.300 -0.013 0.000 1.105 264 M CB -0.053 32.520 32.600 -0.045 0.000 1.385 264 M HN 0.047 nan 8.290 nan 0.000 0.417 265 F N 3.767 123.744 119.950 0.044 0.000 2.652 265 F HA 0.215 4.745 4.527 0.004 0.000 0.352 265 F C 0.442 176.269 175.800 0.044 0.000 1.259 265 F CA -0.867 57.160 58.000 0.044 0.000 1.249 265 F CB -0.777 38.260 39.000 0.062 0.000 1.628 265 F HN 0.384 nan 8.300 nan 0.000 0.654 266 N N 0.446 119.190 118.700 0.073 0.000 2.566 266 N HA 0.194 4.936 4.740 0.003 0.000 0.299 266 N C 1.269 176.804 175.510 0.042 0.000 1.277 266 N CA -0.777 52.307 53.050 0.057 0.000 0.965 266 N CB 0.380 38.876 38.487 0.016 0.000 1.142 266 N HN 0.125 nan 8.380 nan 0.000 0.596 267 K N -0.039 120.373 120.400 0.021 0.000 2.015 267 K HA -0.312 4.010 4.320 0.003 0.000 0.220 267 K C 1.485 178.068 176.600 -0.027 0.000 1.055 267 K CA 2.205 58.491 56.287 -0.002 0.000 0.951 267 K CB -0.358 32.135 32.500 -0.010 0.000 0.725 267 K HN 0.767 nan 8.250 nan 0.000 0.449 268 E N 0.123 120.301 120.200 -0.037 0.000 2.153 268 E HA -0.196 4.156 4.350 0.003 0.000 0.194 268 E C 2.155 178.716 176.600 -0.066 0.000 0.988 268 E CA 0.889 57.256 56.400 -0.055 0.000 0.811 268 E CB 0.004 29.672 29.700 -0.055 0.000 0.746 268 E HN 0.257 nan 8.360 nan 0.000 0.466 269 L N 0.632 121.809 121.223 -0.078 0.000 2.162 269 L HA 0.006 4.348 4.340 0.003 0.000 0.205 269 L C 2.082 178.946 176.870 -0.011 0.000 1.086 269 L CA 0.962 55.727 54.840 -0.125 0.000 0.778 269 L CB -0.111 41.754 42.059 -0.323 0.000 0.928 269 L HN 0.205 nan 8.230 nan 0.000 0.446 270 I N -0.670 119.943 120.570 0.071 0.000 2.127 270 I HA -0.254 3.918 4.170 0.003 0.000 0.241 270 I C 2.349 178.519 176.117 0.088 0.000 1.075 270 I CA 1.508 62.901 61.300 0.155 0.000 1.334 270 I CB -1.162 36.926 38.000 0.147 0.000 1.040 270 I HN 0.399 nan 8.210 nan 0.000 0.405 271 G N 0.558 109.308 108.800 -0.084 0.000 2.498 271 G HA2 -0.215 3.747 3.960 0.003 0.000 0.219 271 G HA3 -0.215 3.747 3.960 0.003 0.000 0.219 271 G C 1.666 176.533 174.900 -0.055 0.000 1.119 271 G CA 0.352 45.295 45.100 -0.261 0.000 0.766 271 G HN 0.351 nan 8.290 nan 0.000 0.552 272 K N -0.597 119.809 120.400 0.010 0.000 2.432 272 K HA 0.175 4.497 4.320 0.003 0.000 0.196 272 K C 0.570 177.224 176.600 0.092 0.000 1.038 272 K CA -0.164 56.140 56.287 0.028 0.000 0.986 272 K CB -0.042 32.444 32.500 -0.022 0.000 0.782 272 K HN 0.288 nan 8.250 nan 0.000 0.485 273 L N 1.420 122.755 121.223 0.186 0.000 2.418 273 L HA 0.159 4.501 4.340 0.003 0.000 0.265 273 L C 0.479 177.421 176.870 0.120 0.000 1.143 273 L CA -0.583 54.350 54.840 0.156 0.000 0.809 273 L CB 0.480 42.642 42.059 0.171 0.000 1.124 273 L HN -0.036 nan 8.230 nan 0.000 0.456 274 K N 2.448 122.844 120.400 -0.005 0.000 2.527 274 K HA -0.046 4.276 4.320 0.003 0.000 0.278 274 K C 0.073 176.506 176.600 -0.278 0.000 0.981 274 K CA -0.055 56.181 56.287 -0.085 0.000 1.009 274 K CB 0.463 32.912 32.500 -0.084 0.000 0.895 274 K HN 0.461 nan 8.250 nan 0.000 0.493 275 K N 2.771 122.998 120.400 -0.289 0.000 2.451 275 K HA -0.019 4.303 4.320 0.003 0.000 0.280 275 K C 0.476 176.907 176.600 -0.282 0.000 1.020 275 K CA 1.031 57.057 56.287 -0.434 0.000 1.008 275 K CB 0.083 32.485 32.500 -0.163 0.000 0.917 275 K HN 0.868 nan 8.250 nan 0.000 0.478 276 G N 2.346 110.975 108.800 -0.285 0.000 2.159 276 G HA2 -0.273 3.689 3.960 0.003 0.000 0.256 276 G HA3 -0.273 3.689 3.960 0.003 0.000 0.256 276 G C 0.130 174.934 174.900 -0.161 0.000 0.977 276 G CA 0.141 45.138 45.100 -0.172 0.000 0.652 276 G HN 0.662 nan 8.290 nan 0.000 0.531 277 V N 1.148 120.951 119.914 -0.185 0.000 2.752 277 V HA 0.295 4.417 4.120 0.003 0.000 0.306 277 V C 0.921 176.951 176.094 -0.107 0.000 1.099 277 V CA 0.556 62.777 62.300 -0.131 0.000 1.240 277 V CB 0.535 32.299 31.823 -0.098 0.000 0.887 277 V HN 0.356 nan 8.190 nan 0.000 0.499 278 L N 7.866 129.022 121.223 -0.111 0.000 2.282 278 L HA 0.553 4.895 4.340 0.003 0.000 0.288 278 L C -0.255 176.526 176.870 -0.148 0.000 1.033 278 L CA -0.331 54.437 54.840 -0.120 0.000 0.807 278 L CB 1.378 43.363 42.059 -0.123 0.000 1.209 278 L HN 0.502 nan 8.230 nan 0.000 0.423 279 I N 3.745 124.205 120.570 -0.184 0.000 2.406 279 I HA 0.397 4.569 4.170 0.003 0.000 0.290 279 I C -0.478 175.349 176.117 -0.483 0.000 0.999 279 I CA -0.751 60.381 61.300 -0.280 0.000 1.124 279 I CB 2.239 40.121 38.000 -0.196 0.000 1.289 279 I HN 0.213 nan 8.210 nan 0.000 0.441 280 V N 5.302 124.961 119.914 -0.425 0.000 2.459 280 V HA 0.416 4.537 4.120 0.003 0.000 0.295 280 V C -0.366 175.449 176.094 -0.465 0.000 1.029 280 V CA -0.533 61.489 62.300 -0.463 0.000 0.874 280 V CB 1.782 33.424 31.823 -0.302 0.000 0.985 280 V HN 0.727 nan 8.190 nan 0.000 0.438 281 N N 3.533 121.906 118.700 -0.546 0.000 2.648 281 N HA 0.313 5.055 4.740 0.003 0.000 0.261 281 N C -0.278 175.072 175.510 -0.265 0.000 1.138 281 N CA -0.312 52.516 53.050 -0.370 0.000 0.804 281 N CB 0.778 39.057 38.487 -0.346 0.000 1.237 281 N HN 0.473 nan 8.380 nan 0.000 0.532 282 N N 1.152 119.742 118.700 -0.183 0.000 2.251 282 N HA 0.280 5.022 4.740 0.003 0.000 0.217 282 N C 0.831 176.298 175.510 -0.071 0.000 1.124 282 N CA 0.067 53.046 53.050 -0.119 0.000 0.843 282 N CB 0.812 39.254 38.487 -0.075 0.000 1.024 282 N HN 0.593 nan 8.380 nan 0.000 0.501 283 A N 0.351 123.132 122.820 -0.066 0.000 1.991 283 A HA 0.310 4.632 4.320 0.003 0.000 0.217 283 A C 0.605 178.186 177.584 -0.005 0.000 1.487 283 A CA 0.926 52.949 52.037 -0.023 0.000 0.603 283 A CB 0.383 19.373 19.000 -0.018 0.000 1.112 283 A HN 0.035 nan 8.150 nan 0.000 0.492 284 R N -2.183 118.329 120.500 0.020 0.000 2.626 284 R HA 0.385 4.727 4.340 0.003 0.000 0.274 284 R C 0.947 177.313 176.300 0.111 0.000 1.031 284 R CA 0.066 56.202 56.100 0.059 0.000 0.898 284 R CB 1.029 31.384 30.300 0.092 0.000 1.222 284 R HN 0.458 nan 8.270 nan 0.000 0.455 285 G N 1.091 109.979 108.800 0.148 0.000 2.446 285 G HA2 -0.283 3.679 3.960 0.003 0.000 0.217 285 G HA3 -0.283 3.679 3.960 0.003 0.000 0.217 285 G C 1.004 176.041 174.900 0.228 0.000 1.168 285 G CA 1.123 46.374 45.100 0.253 0.000 0.771 285 G HN 0.606 nan 8.290 nan 0.000 0.551 286 A N 0.184 123.092 122.820 0.147 0.000 2.239 286 A HA 0.257 4.579 4.320 0.003 0.000 0.209 286 A C 2.187 179.859 177.584 0.147 0.000 1.171 286 A CA 0.427 52.537 52.037 0.122 0.000 0.768 286 A CB -0.339 18.717 19.000 0.093 0.000 0.790 286 A HN 0.427 nan 8.150 nan 0.000 0.478 287 I N -0.283 120.387 120.570 0.166 0.000 2.454 287 I HA -0.142 4.030 4.170 0.003 0.000 0.254 287 I C 0.455 176.729 176.117 0.262 0.000 1.156 287 I CA 0.538 61.954 61.300 0.193 0.000 1.433 287 I CB -0.237 37.864 38.000 0.168 0.000 1.082 287 I HN 0.287 nan 8.210 nan 0.000 0.432 288 M N 0.850 120.607 119.600 0.262 0.000 2.300 288 M HA 0.284 4.765 4.480 0.003 0.000 0.348 288 M C -0.028 176.422 176.300 0.249 0.000 1.151 288 M CA -0.264 55.213 55.300 0.295 0.000 1.046 288 M CB 0.825 33.615 32.600 0.317 0.000 1.647 288 M HN -0.006 nan 8.290 nan 0.000 0.451 289 E N 2.227 122.550 120.200 0.205 0.000 2.351 289 E HA 0.041 4.393 4.350 0.003 0.000 0.266 289 E C 0.921 177.627 176.600 0.177 0.000 1.031 289 E CA -0.089 56.396 56.400 0.141 0.000 0.911 289 E CB 1.408 31.168 29.700 0.099 0.000 0.986 289 E HN 0.504 nan 8.360 nan 0.000 0.446 290 R N 2.804 123.355 120.500 0.086 0.000 2.096 290 R HA -0.259 4.083 4.340 0.003 0.000 0.240 290 R C 1.807 178.209 176.300 0.170 0.000 1.139 290 R CA 1.888 58.010 56.100 0.037 0.000 0.952 290 R CB 0.108 30.248 30.300 -0.266 0.000 0.854 290 R HN 0.419 nan 8.270 nan 0.000 0.436 291 Q N -0.140 119.708 119.800 0.079 0.000 2.187 291 Q HA 0.079 4.421 4.340 0.003 0.000 0.199 291 Q C 1.764 177.821 176.000 0.094 0.000 0.957 291 Q CA 1.606 57.457 55.803 0.080 0.000 0.857 291 Q CB -0.118 28.638 28.738 0.031 0.000 0.929 291 Q HN 0.414 nan 8.270 nan 0.000 0.453 292 A N -0.526 122.349 122.820 0.091 0.000 1.940 292 A HA -0.143 4.179 4.320 0.003 0.000 0.219 292 A C 2.177 179.806 177.584 0.075 0.000 1.176 292 A CA 1.725 53.808 52.037 0.077 0.000 0.631 292 A CB -0.757 18.291 19.000 0.080 0.000 0.814 292 A HN 0.256 nan 8.150 nan 0.000 0.446 293 V N -0.427 119.544 119.914 0.095 0.000 2.427 293 V HA -0.195 3.927 4.120 0.003 0.000 0.248 293 V C 2.548 178.626 176.094 -0.025 0.000 1.051 293 V CA 1.836 64.117 62.300 -0.032 0.000 1.048 293 V CB -0.619 31.056 31.823 -0.246 0.000 0.666 293 V HN 0.388 nan 8.190 nan 0.000 0.456 294 V N 0.264 120.243 119.914 0.109 0.000 2.358 294 V HA -0.221 3.900 4.120 0.003 0.000 0.246 294 V C 2.267 178.398 176.094 0.062 0.000 1.047 294 V CA 2.051 64.412 62.300 0.102 0.000 1.035 294 V CB -0.723 31.201 31.823 0.169 0.000 0.658 294 V HN 0.536 nan 8.190 nan 0.000 0.452 295 D N 0.983 121.418 120.400 0.059 0.000 2.097 295 D HA -0.118 4.524 4.640 0.003 0.000 0.195 295 D C 2.205 178.530 176.300 0.043 0.000 0.989 295 D CA 1.789 55.816 54.000 0.045 0.000 0.827 295 D CB -0.424 40.398 40.800 0.036 0.000 0.966 295 D HN 0.448 nan 8.370 nan 0.000 0.456 296 A N 0.569 123.415 122.820 0.044 0.000 2.067 296 A HA -0.057 4.264 4.320 0.003 0.000 0.219 296 A C 2.439 180.060 177.584 0.061 0.000 1.158 296 A CA 0.676 52.755 52.037 0.070 0.000 0.661 296 A CB -0.425 18.633 19.000 0.095 0.000 0.801 296 A HN 0.132 nan 8.150 nan 0.000 0.452 297 V N -0.099 119.827 119.914 0.020 0.000 2.379 297 V HA -0.224 3.898 4.120 0.003 0.000 0.245 297 V C 2.368 178.480 176.094 0.031 0.000 1.044 297 V CA 2.148 64.452 62.300 0.007 0.000 1.036 297 V CB -0.648 31.154 31.823 -0.035 0.000 0.664 297 V HN 0.632 nan 8.190 nan 0.000 0.453 298 E N 0.547 120.771 120.200 0.040 0.000 2.072 298 E HA -0.187 4.164 4.350 0.003 0.000 0.191 298 E C 2.309 178.937 176.600 0.047 0.000 0.985 298 E CA 1.615 58.043 56.400 0.047 0.000 0.801 298 E CB -0.248 29.482 29.700 0.049 0.000 0.750 298 E HN 0.680 nan 8.360 nan 0.000 0.452 299 S N -0.519 115.213 115.700 0.052 0.000 2.515 299 S HA 0.000 4.472 4.470 0.003 0.000 0.231 299 S C 1.716 176.356 174.600 0.067 0.000 0.987 299 S CA 0.837 59.072 58.200 0.058 0.000 0.936 299 S CB 0.004 63.242 63.200 0.064 0.000 0.766 299 S HN 0.422 nan 8.310 nan 0.000 0.528 300 G N 0.458 109.295 108.800 0.061 0.000 2.162 300 G HA2 -0.388 3.574 3.960 0.003 0.000 0.260 300 G HA3 -0.388 3.574 3.960 0.003 0.000 0.260 300 G C 0.471 175.398 174.900 0.044 0.000 0.976 300 G CA 0.829 45.956 45.100 0.045 0.000 0.655 300 G HN 0.722 nan 8.290 nan 0.000 0.533 301 H N -0.078 118.996 119.070 0.006 0.000 2.387 301 H HA 0.238 4.796 4.556 0.003 0.000 0.299 301 H C 1.416 176.744 175.328 -0.001 0.000 1.090 301 H CA 1.563 57.614 56.048 0.004 0.000 1.332 301 H CB 0.023 29.790 29.762 0.008 0.000 1.386 301 H HN 0.487 nan 8.280 nan 0.000 0.516 302 I N 0.742 121.335 120.570 0.039 0.000 2.304 302 I HA 0.115 4.287 4.170 0.003 0.000 0.291 302 I C 1.483 177.580 176.117 -0.033 0.000 1.018 302 I CA -0.078 61.214 61.300 -0.013 0.000 1.260 302 I CB 1.886 39.899 38.000 0.021 0.000 1.390 302 I HN 0.330 nan 8.210 nan 0.000 0.475 303 G N 4.677 113.438 108.800 -0.066 0.000 2.443 303 G HA2 0.204 4.165 3.960 0.003 0.000 0.219 303 G HA3 0.204 4.165 3.960 0.003 0.000 0.219 303 G C 0.642 175.519 174.900 -0.039 0.000 1.131 303 G CA 0.691 45.758 45.100 -0.055 0.000 0.775 303 G HN 0.773 nan 8.290 nan 0.000 0.547 304 G N -2.050 106.725 108.800 -0.041 0.000 2.596 304 G HA2 0.439 4.401 3.960 0.003 0.000 0.296 304 G HA3 0.439 4.401 3.960 0.003 0.000 0.296 304 G C -2.340 172.539 174.900 -0.036 0.000 1.513 304 G CA -0.692 44.385 45.100 -0.038 0.000 0.851 304 G HN 0.211 nan 8.290 nan 0.000 0.548 305 Y N 1.019 121.197 120.300 -0.202 0.000 2.386 305 Y HA 0.753 5.305 4.550 0.003 0.000 0.334 305 Y C -0.521 175.197 175.900 -0.303 0.000 1.002 305 Y CA -0.767 57.154 58.100 -0.298 0.000 1.068 305 Y CB 2.467 40.673 38.460 -0.422 0.000 1.203 305 Y HN 0.787 nan 8.280 nan 0.000 0.443 306 S N 3.895 119.180 115.700 -0.692 0.000 2.575 306 S HA 0.926 5.398 4.470 0.003 0.000 0.278 306 S C -0.843 173.392 174.600 -0.608 0.000 1.139 306 S CA 0.200 58.119 58.200 -0.469 0.000 0.954 306 S CB 1.231 64.257 63.200 -0.289 0.000 1.054 306 S HN 1.355 nan 8.310 nan 0.000 0.483 307 G N 2.020 110.560 108.800 -0.432 0.000 2.523 307 G HA2 0.433 4.395 3.960 0.003 0.000 0.291 307 G HA3 0.433 4.395 3.960 0.003 0.000 0.291 307 G C -0.922 173.843 174.900 -0.224 0.000 1.450 307 G CA -0.294 44.588 45.100 -0.364 0.000 0.790 307 G HN 0.622 nan 8.290 nan 0.000 0.496 308 D N -1.605 118.712 120.400 -0.138 0.000 2.433 308 D HA 0.097 4.739 4.640 0.003 0.000 0.211 308 D C 0.994 177.328 176.300 0.057 0.000 1.114 308 D CA 0.436 54.457 54.000 0.035 0.000 0.837 308 D CB 0.476 41.344 40.800 0.113 0.000 0.984 308 D HN 0.713 nan 8.370 nan 0.000 0.505 309 V N -2.110 117.706 119.914 -0.163 0.000 2.513 309 V HA 0.816 4.938 4.120 0.003 0.000 0.299 309 V C -1.288 174.783 176.094 -0.039 0.000 1.035 309 V CA -0.917 61.323 62.300 -0.100 0.000 0.889 309 V CB 1.096 32.812 31.823 -0.178 0.000 0.988 309 V HN 0.007 nan 8.190 nan 0.000 0.440 310 W N 1.132 122.451 121.300 0.032 0.000 2.962 310 W HA 0.711 5.373 4.660 0.004 0.000 0.341 310 W C -0.895 175.623 176.519 -0.002 0.000 1.155 310 W CA -0.674 56.664 57.345 -0.012 0.000 1.165 310 W CB 1.320 30.698 29.460 -0.137 0.000 1.435 310 W HN 0.675 nan 8.180 nan 0.000 0.546 311 D N 2.329 122.830 120.400 0.168 0.000 2.440 311 D HA 0.432 5.074 4.640 0.003 0.000 0.239 311 D C -2.321 174.063 176.300 0.140 0.000 1.084 311 D CA -1.979 52.097 54.000 0.127 0.000 0.843 311 D CB 1.726 42.544 40.800 0.030 0.000 1.097 311 D HN -0.007 nan 8.370 nan 0.000 0.531 312 P HA 0.364 nan 4.420 nan 0.000 0.301 312 P C -1.031 176.399 177.300 0.217 0.000 1.309 312 P CA -0.625 62.566 63.100 0.153 0.000 0.782 312 P CB 1.454 33.177 31.700 0.039 0.000 1.282 313 Q N -0.425 119.543 119.800 0.280 0.000 2.323 313 Q HA 0.427 4.769 4.340 0.003 0.000 0.271 313 Q C -2.500 173.570 176.000 0.116 0.000 1.048 313 Q CA -2.066 53.837 55.803 0.167 0.000 0.792 313 Q CB 1.812 30.666 28.738 0.193 0.000 1.280 313 Q HN 0.293 nan 8.270 nan 0.000 0.441 314 P HA -0.052 nan 4.420 nan 0.000 0.265 314 P C -1.031 176.248 177.300 -0.035 0.000 1.187 314 P CA 0.193 63.310 63.100 0.028 0.000 0.766 314 P CB 0.474 32.211 31.700 0.061 0.000 0.820 315 A N 5.126 127.815 122.820 -0.218 0.000 2.454 315 A HA 0.372 4.694 4.320 0.003 0.000 0.260 315 A C -1.956 175.552 177.584 -0.126 0.000 1.106 315 A CA -1.032 50.863 52.037 -0.237 0.000 0.780 315 A CB -1.135 17.351 19.000 -0.856 0.000 1.044 315 A HN 0.403 nan 8.150 nan 0.000 0.498 316 P HA 0.077 nan 4.420 nan 0.000 0.266 316 P C 0.825 178.147 177.300 0.036 0.000 1.195 316 P CA -0.243 62.870 63.100 0.023 0.000 0.768 316 P CB 0.593 32.314 31.700 0.035 0.000 0.838 317 K N 2.486 122.910 120.400 0.041 0.000 2.207 317 K HA -0.243 4.079 4.320 0.003 0.000 0.208 317 K C 0.907 177.629 176.600 0.204 0.000 1.046 317 K CA 2.108 58.450 56.287 0.092 0.000 0.929 317 K CB -0.194 32.356 32.500 0.083 0.000 0.720 317 K HN 0.560 nan 8.250 nan 0.000 0.463 318 D N -0.960 119.547 120.400 0.180 0.000 2.395 318 D HA -0.083 4.558 4.640 0.003 0.000 0.226 318 D C -0.168 176.287 176.300 0.258 0.000 1.146 318 D CA -0.289 53.862 54.000 0.253 0.000 0.830 318 D CB -0.524 40.348 40.800 0.119 0.000 0.958 318 D HN 0.189 nan 8.370 nan 0.000 0.501 319 H N 2.363 121.515 119.070 0.136 0.000 3.070 319 H HA 0.027 4.584 4.556 0.003 0.000 0.313 319 H C -1.397 174.057 175.328 0.210 0.000 0.997 319 H CA -0.842 55.276 56.048 0.117 0.000 1.438 319 H CB 1.562 31.383 29.762 0.100 0.000 1.455 319 H HN -0.010 nan 8.280 nan 0.000 0.575 320 P HA -0.123 nan 4.420 nan 0.000 0.226 320 P C 1.134 178.754 177.300 0.533 0.000 1.153 320 P CA 0.780 64.096 63.100 0.361 0.000 0.777 320 P CB 0.028 31.834 31.700 0.178 0.000 0.794 321 W N 1.071 122.636 121.300 0.442 0.000 2.584 321 W HA 0.112 4.773 4.660 0.002 0.000 0.264 321 W C 2.223 178.805 176.519 0.105 0.000 1.264 321 W CA 0.275 57.721 57.345 0.168 0.000 1.306 321 W CB -1.031 28.389 29.460 -0.065 0.000 1.110 321 W HN 0.032 nan 8.180 nan 0.000 0.606 322 R N -1.242 119.429 120.500 0.286 0.000 2.189 322 R HA -0.124 4.218 4.340 0.003 0.000 0.223 322 R C 0.870 176.970 176.300 -0.333 0.000 1.092 322 R CA 1.343 57.345 56.100 -0.163 0.000 0.989 322 R CB -0.379 29.465 30.300 -0.759 0.000 0.876 322 R HN 0.285 nan 8.270 nan 0.000 0.457 323 Y N -0.636 119.806 120.300 0.237 0.000 2.476 323 Y HA 0.220 4.772 4.550 0.003 0.000 0.261 323 Y C 0.790 176.766 175.900 0.127 0.000 1.077 323 Y CA -0.957 57.238 58.100 0.158 0.000 1.240 323 Y CB 0.254 38.797 38.460 0.137 0.000 1.317 323 Y HN -0.068 nan 8.280 nan 0.000 0.540 324 M N 2.179 121.922 119.600 0.237 0.000 2.240 324 M HA 0.297 4.779 4.480 0.003 0.000 0.317 324 M C -2.553 173.809 176.300 0.102 0.000 1.087 324 M CA -1.611 53.781 55.300 0.153 0.000 1.176 324 M CB -0.148 32.520 32.600 0.113 0.000 1.439 324 M HN -0.199 nan 8.290 nan 0.000 0.452 325 P HA 0.119 nan 4.420 nan 0.000 0.271 325 P C -0.743 176.581 177.300 0.040 0.000 1.216 325 P CA 0.143 63.281 63.100 0.063 0.000 0.776 325 P CB 0.391 32.124 31.700 0.056 0.000 0.881 326 N N -1.451 117.273 118.700 0.040 0.000 2.850 326 N HA -0.167 4.575 4.740 0.003 0.000 0.249 326 N C -0.046 175.471 175.510 0.012 0.000 1.060 326 N CA 0.957 54.020 53.050 0.023 0.000 0.825 326 N CB -1.624 36.869 38.487 0.011 0.000 1.132 326 N HN 0.650 nan 8.380 nan 0.000 0.564 327 Q N 0.012 119.825 119.800 0.021 0.000 2.352 327 Q HA 0.612 4.954 4.340 0.003 0.000 0.260 327 Q C 0.251 176.257 176.000 0.010 0.000 0.976 327 Q CA 0.346 56.152 55.803 0.005 0.000 0.881 327 Q CB 1.021 29.768 28.738 0.014 0.000 1.235 327 Q HN 0.249 nan 8.270 nan 0.000 0.419 328 A N 4.274 127.079 122.820 -0.024 0.000 3.129 328 A HA 0.363 4.685 4.320 0.003 0.000 0.282 328 A C -0.565 176.994 177.584 -0.041 0.000 0.948 328 A CA -0.764 51.265 52.037 -0.013 0.000 1.027 328 A CB 0.133 19.120 19.000 -0.022 0.000 1.123 328 A HN 0.682 nan 8.150 nan 0.000 0.485 329 M N 1.267 120.859 119.600 -0.013 0.000 2.228 329 M HA 0.362 4.843 4.480 0.003 0.000 0.326 329 M C 0.775 177.154 176.300 0.132 0.000 1.122 329 M CA 0.477 55.780 55.300 0.004 0.000 1.161 329 M CB 0.501 33.100 32.600 -0.002 0.000 1.437 329 M HN 0.636 nan 8.290 nan 0.000 0.465 330 T N -0.814 113.859 114.554 0.197 0.000 2.864 330 T HA 0.768 5.119 4.350 0.003 0.000 0.289 330 T C -2.819 172.158 174.700 0.461 0.000 1.082 330 T CA -1.822 60.424 62.100 0.243 0.000 1.009 330 T CB 1.747 70.683 68.868 0.113 0.000 1.234 330 T HN 0.279 nan 8.240 nan 0.000 0.526 331 P HA 0.185 nan 4.420 nan 0.000 0.275 331 P C -0.641 176.859 177.300 0.332 0.000 1.270 331 P CA -0.420 62.815 63.100 0.224 0.000 0.791 331 P CB 0.033 31.740 31.700 0.012 0.000 1.089 332 H N -0.056 119.141 119.070 0.213 0.000 3.109 332 H HA 0.176 4.734 4.556 0.003 0.000 0.266 332 H C 0.255 175.692 175.328 0.182 0.000 1.334 332 H CA -0.044 56.171 56.048 0.277 0.000 1.456 332 H CB -0.152 29.822 29.762 0.354 0.000 1.587 332 H HN 0.335 nan 8.280 nan 0.000 0.500 333 T N -0.986 113.749 114.554 0.302 0.000 2.969 333 T HA -0.060 4.292 4.350 0.003 0.000 0.258 333 T C 2.026 176.743 174.700 0.028 0.000 0.962 333 T CA 0.242 62.357 62.100 0.026 0.000 0.903 333 T CB 0.005 68.855 68.868 -0.031 0.000 1.177 333 T HN 0.476 nan 8.240 nan 0.000 0.511 334 S N 1.968 117.773 115.700 0.174 0.000 2.368 334 S HA 0.106 4.578 4.470 0.003 0.000 0.224 334 S C 2.196 176.871 174.600 0.125 0.000 1.029 334 S CA 1.030 59.297 58.200 0.111 0.000 0.988 334 S CB -1.223 62.037 63.200 0.101 0.000 0.838 334 S HN 0.595 nan 8.310 nan 0.000 0.462 335 G N -0.273 108.692 108.800 0.274 0.000 3.026 335 G HA2 0.226 4.188 3.960 0.003 0.000 0.208 335 G HA3 0.226 4.188 3.960 0.003 0.000 0.208 335 G C 0.693 175.692 174.900 0.166 0.000 1.169 335 G CA 0.632 45.930 45.100 0.330 0.000 0.788 335 G HN 0.540 nan 8.290 nan 0.000 0.533 336 T N 0.927 115.347 114.554 -0.222 0.000 3.442 336 T HA 0.260 4.612 4.350 0.003 0.000 0.295 336 T C 1.051 175.629 174.700 -0.202 0.000 1.007 336 T CA 0.166 62.046 62.100 -0.367 0.000 0.962 336 T CB -0.542 67.637 68.868 -1.149 0.000 1.187 336 T HN 0.312 nan 8.240 nan 0.000 0.490 337 T N 0.060 114.536 114.554 -0.130 0.000 2.795 337 T HA 0.220 4.572 4.350 0.003 0.000 0.314 337 T C 1.868 176.478 174.700 -0.150 0.000 1.069 337 T CA -0.779 61.239 62.100 -0.138 0.000 1.071 337 T CB 0.442 69.252 68.868 -0.096 0.000 0.988 337 T HN 0.037 nan 8.240 nan 0.000 0.543 338 I N 1.062 121.529 120.570 -0.173 0.000 2.163 338 I HA -0.171 4.001 4.170 0.003 0.000 0.243 338 I C 2.254 178.286 176.117 -0.142 0.000 1.085 338 I CA 1.583 62.785 61.300 -0.163 0.000 1.347 338 I CB -1.258 36.646 38.000 -0.161 0.000 1.044 338 I HN 0.727 nan 8.210 nan 0.000 0.408 339 D N 1.156 121.487 120.400 -0.115 0.000 2.104 339 D HA -0.167 4.475 4.640 0.003 0.000 0.194 339 D C 2.233 178.469 176.300 -0.107 0.000 0.994 339 D CA 1.728 55.670 54.000 -0.096 0.000 0.830 339 D CB -0.019 40.740 40.800 -0.069 0.000 0.959 339 D HN 0.350 nan 8.370 nan 0.000 0.452 340 A N 1.063 123.826 122.820 -0.094 0.000 1.902 340 A HA -0.233 4.088 4.320 0.003 0.000 0.217 340 A C 2.181 179.587 177.584 -0.297 0.000 1.181 340 A CA 1.454 53.452 52.037 -0.064 0.000 0.623 340 A CB -0.666 18.370 19.000 0.060 0.000 0.818 340 A HN 0.222 nan 8.150 nan 0.000 0.443 341 Q N -0.409 119.108 119.800 -0.471 0.000 2.096 341 Q HA -0.163 4.179 4.340 0.003 0.000 0.204 341 Q C 2.074 177.697 176.000 -0.628 0.000 0.982 341 Q CA 1.573 56.831 55.803 -0.909 0.000 0.850 341 Q CB -0.420 28.045 28.738 -0.455 0.000 0.901 341 Q HN 0.677 nan 8.270 nan 0.000 0.422 342 L N 0.198 121.224 121.223 -0.328 0.000 2.042 342 L HA -0.245 4.097 4.340 0.003 0.000 0.210 342 L C 2.548 179.297 176.870 -0.202 0.000 1.076 342 L CA 1.453 56.161 54.840 -0.220 0.000 0.749 342 L CB -0.311 41.663 42.059 -0.142 0.000 0.893 342 L HN 0.182 nan 8.230 nan 0.000 0.432 343 R N -0.830 119.563 120.500 -0.179 0.000 2.062 343 R HA -0.169 4.173 4.340 0.003 0.000 0.229 343 R C 2.384 178.662 176.300 -0.036 0.000 1.128 343 R CA 1.765 57.812 56.100 -0.087 0.000 0.960 343 R CB -0.546 29.734 30.300 -0.033 0.000 0.855 343 R HN 0.476 nan 8.270 nan 0.000 0.432 344 Y N -0.640 119.646 120.300 -0.023 0.000 2.439 344 Y HA 0.225 4.777 4.550 0.003 0.000 0.292 344 Y C 2.092 177.958 175.900 -0.056 0.000 1.130 344 Y CA 0.082 58.169 58.100 -0.022 0.000 1.254 344 Y CB -0.650 37.829 38.460 0.031 0.000 1.000 344 Y HN -0.064 nan 8.280 nan 0.000 0.554 345 A N 1.793 124.556 122.820 -0.096 0.000 1.855 345 A HA -0.008 4.314 4.320 0.003 0.000 0.215 345 A C 2.574 180.102 177.584 -0.093 0.000 1.191 345 A CA 2.123 54.108 52.037 -0.087 0.000 0.613 345 A CB -1.472 17.419 19.000 -0.182 0.000 0.829 345 A HN 0.623 nan 8.150 nan 0.000 0.442 346 A N -0.470 122.281 122.820 -0.115 0.000 1.892 346 A HA 0.005 4.327 4.320 0.003 0.000 0.218 346 A C 2.436 179.949 177.584 -0.119 0.000 1.188 346 A CA 2.262 54.224 52.037 -0.125 0.000 0.631 346 A CB -1.507 17.427 19.000 -0.110 0.000 0.822 346 A HN 0.822 nan 8.150 nan 0.000 0.447 347 G N -1.642 107.111 108.800 -0.078 0.000 2.408 347 G HA2 -0.099 3.863 3.960 0.003 0.000 0.217 347 G HA3 -0.099 3.863 3.960 0.003 0.000 0.217 347 G C 1.551 176.369 174.900 -0.137 0.000 1.150 347 G CA 1.608 46.652 45.100 -0.093 0.000 0.776 347 G HN 0.449 nan 8.290 nan 0.000 0.542 348 T N 0.336 114.839 114.554 -0.086 0.000 2.708 348 T HA -0.076 4.276 4.350 0.003 0.000 0.266 348 T C 2.225 176.837 174.700 -0.146 0.000 1.037 348 T CA 1.492 63.532 62.100 -0.100 0.000 1.146 348 T CB -0.140 68.733 68.868 0.007 0.000 0.865 348 T HN 0.378 nan 8.240 nan 0.000 0.435 349 K N 0.889 121.191 120.400 -0.164 0.000 2.063 349 K HA -0.204 4.118 4.320 0.003 0.000 0.208 349 K C 2.083 178.527 176.600 -0.261 0.000 1.048 349 K CA 1.979 58.105 56.287 -0.269 0.000 0.928 349 K CB -0.284 31.966 32.500 -0.416 0.000 0.713 349 K HN 0.265 nan 8.250 nan 0.000 0.442 350 D N 0.033 120.302 120.400 -0.219 0.000 2.133 350 D HA -0.184 4.457 4.640 0.003 0.000 0.195 350 D C 1.950 178.154 176.300 -0.159 0.000 0.997 350 D CA 1.642 55.544 54.000 -0.163 0.000 0.840 350 D CB 0.099 40.817 40.800 -0.137 0.000 0.947 350 D HN 0.238 nan 8.370 nan 0.000 0.452 351 M N -0.524 118.894 119.600 -0.303 0.000 2.254 351 M HA -0.056 4.425 4.480 0.003 0.000 0.265 351 M C 2.046 178.208 176.300 -0.230 0.000 1.066 351 M CA 0.691 55.663 55.300 -0.548 0.000 1.123 351 M CB -0.000 31.926 32.600 -1.122 0.000 1.388 351 M HN 0.160 nan 8.290 nan 0.000 0.425 352 L N -0.295 120.823 121.223 -0.174 0.000 2.056 352 L HA -0.214 4.128 4.340 0.003 0.000 0.207 352 L C 2.422 179.213 176.870 -0.132 0.000 1.078 352 L CA 1.380 56.105 54.840 -0.190 0.000 0.749 352 L CB -0.553 41.492 42.059 -0.023 0.000 0.901 352 L HN 0.343 nan 8.230 nan 0.000 0.433 353 E N 0.266 120.581 120.200 0.191 0.000 2.051 353 E HA -0.234 4.118 4.350 0.003 0.000 0.192 353 E C 2.360 179.106 176.600 0.243 0.000 0.991 353 E CA 1.164 57.783 56.400 0.364 0.000 0.799 353 E CB 0.114 29.982 29.700 0.280 0.000 0.748 353 E HN 0.327 nan 8.360 nan 0.000 0.449 354 R N -0.571 120.047 120.500 0.197 0.000 2.073 354 R HA -0.196 4.146 4.340 0.003 0.000 0.234 354 R C 2.482 178.931 176.300 0.249 0.000 1.134 354 R CA 1.650 57.895 56.100 0.243 0.000 0.952 354 R CB -0.736 29.771 30.300 0.346 0.000 0.850 354 R HN 0.341 nan 8.270 nan 0.000 0.433 355 Y N 1.037 121.447 120.300 0.182 0.000 2.114 355 Y HA -0.259 4.292 4.550 0.003 0.000 0.282 355 Y C 1.801 177.730 175.900 0.049 0.000 1.165 355 Y CA 1.614 59.755 58.100 0.069 0.000 1.148 355 Y CB -0.592 37.878 38.460 0.017 0.000 0.972 355 Y HN -0.025 nan 8.280 nan 0.000 0.504 356 F N 0.281 120.217 119.950 -0.024 0.000 2.333 356 F HA -0.126 4.403 4.527 0.004 0.000 0.300 356 F C 1.947 177.690 175.800 -0.094 0.000 1.083 356 F CA 1.020 58.938 58.000 -0.136 0.000 1.395 356 F CB -0.096 38.923 39.000 0.032 0.000 1.056 356 F HN 0.029 nan 8.300 nan 0.000 0.529 357 K N -0.243 120.236 120.400 0.131 0.000 2.358 357 K HA 0.218 4.540 4.320 0.003 0.000 0.197 357 K C 1.318 177.933 176.600 0.025 0.000 1.025 357 K CA 0.548 56.885 56.287 0.084 0.000 1.104 357 K CB 0.609 33.176 32.500 0.113 0.000 0.855 357 K HN 0.240 nan 8.250 nan 0.000 0.531 358 G N 2.184 110.972 108.800 -0.021 0.000 2.148 358 G HA2 -0.281 3.681 3.960 0.003 0.000 0.254 358 G HA3 -0.281 3.681 3.960 0.003 0.000 0.254 358 G C -0.423 174.473 174.900 -0.006 0.000 0.981 358 G CA 0.093 45.172 45.100 -0.035 0.000 0.670 358 G HN 0.386 nan 8.290 nan 0.000 0.528 359 E N 0.929 121.149 120.200 0.033 0.000 2.266 359 E HA 0.401 4.753 4.350 0.003 0.000 0.277 359 E C -0.500 176.121 176.600 0.035 0.000 1.018 359 E CA -0.905 55.525 56.400 0.050 0.000 0.840 359 E CB 0.889 30.642 29.700 0.089 0.000 1.082 359 E HN 0.212 nan 8.360 nan 0.000 0.395 360 D N 1.759 122.178 120.400 0.032 0.000 2.414 360 D HA 0.044 4.686 4.640 0.003 0.000 0.242 360 D C -0.121 176.278 176.300 0.164 0.000 1.129 360 D CA 0.300 54.327 54.000 0.045 0.000 0.885 360 D CB 0.356 41.216 40.800 0.099 0.000 1.198 360 D HN 0.145 nan 8.370 nan 0.000 0.437 361 F N 1.053 121.076 119.950 0.121 0.000 2.440 361 F HA 0.233 4.762 4.527 0.003 0.000 0.323 361 F C -1.351 174.413 175.800 -0.061 0.000 1.192 361 F CA -2.568 55.358 58.000 -0.122 0.000 1.252 361 F CB -1.210 37.468 39.000 -0.535 0.000 1.214 361 F HN 0.044 nan 8.300 nan 0.000 0.578 362 P HA -0.006 nan 4.420 nan 0.000 0.260 362 P C 0.769 178.132 177.300 0.105 0.000 1.172 362 P CA 0.624 63.775 63.100 0.085 0.000 0.760 362 P CB 0.218 31.935 31.700 0.028 0.000 0.773 363 T N 1.973 116.635 114.554 0.179 0.000 2.685 363 T HA -0.221 4.131 4.350 0.003 0.000 0.268 363 T C 1.260 176.095 174.700 0.224 0.000 1.034 363 T CA 1.673 63.939 62.100 0.278 0.000 1.149 363 T CB -0.445 68.536 68.868 0.188 0.000 0.860 363 T HN 0.518 nan 8.240 nan 0.000 0.449 364 E N 0.974 121.245 120.200 0.119 0.000 2.333 364 E HA -0.042 4.310 4.350 0.003 0.000 0.198 364 E C 1.987 178.624 176.600 0.062 0.000 1.007 364 E CA 0.482 56.937 56.400 0.090 0.000 0.845 364 E CB -0.193 29.543 29.700 0.060 0.000 0.766 364 E HN 0.369 nan 8.360 nan 0.000 0.507 365 N N -0.485 118.213 118.700 -0.004 0.000 2.409 365 N HA -0.070 4.671 4.740 0.003 0.000 0.179 365 N C -0.467 175.004 175.510 -0.066 0.000 1.032 365 N CA 0.476 53.475 53.050 -0.086 0.000 0.898 365 N CB 0.017 38.382 38.487 -0.202 0.000 0.971 365 N HN 0.244 nan 8.380 nan 0.000 0.441 366 Y N 0.365 120.737 120.300 0.121 0.000 2.402 366 Y HA 0.078 4.629 4.550 0.003 0.000 0.333 366 Y C 1.486 177.403 175.900 0.029 0.000 1.076 366 Y CA -0.452 57.703 58.100 0.091 0.000 1.299 366 Y CB 0.812 39.313 38.460 0.068 0.000 1.197 366 Y HN -0.096 nan 8.280 nan 0.000 0.517 367 I N 2.310 122.957 120.570 0.128 0.000 3.172 367 I HA 0.064 4.235 4.170 0.003 0.000 0.278 367 I C 0.178 176.262 176.117 -0.055 0.000 1.174 367 I CA 0.621 61.892 61.300 -0.049 0.000 1.445 367 I CB -0.004 37.850 38.000 -0.244 0.000 1.175 367 I HN 0.223 nan 8.210 nan 0.000 0.447 368 V N 1.918 121.834 119.914 0.004 0.000 2.577 368 V HA 0.496 4.618 4.120 0.003 0.000 0.303 368 V C -0.297 175.801 176.094 0.006 0.000 1.042 368 V CA -0.794 61.499 62.300 -0.012 0.000 0.872 368 V CB 2.877 34.675 31.823 -0.041 0.000 0.998 368 V HN 0.162 nan 8.190 nan 0.000 0.423 369 K N 2.534 122.899 120.400 -0.059 0.000 2.557 369 K HA 0.339 4.661 4.320 0.003 0.000 0.257 369 K C -1.180 175.341 176.600 -0.130 0.000 0.933 369 K CA -0.548 55.648 56.287 -0.152 0.000 0.820 369 K CB 1.755 34.021 32.500 -0.390 0.000 1.330 369 K HN 0.735 nan 8.250 nan 0.000 0.432 370 D N 2.333 122.662 120.400 -0.118 0.000 2.772 370 D HA -0.191 4.451 4.640 0.003 0.000 0.233 370 D C 0.634 176.901 176.300 -0.056 0.000 1.143 370 D CA 1.857 55.805 54.000 -0.087 0.000 0.700 370 D CB -1.191 39.547 40.800 -0.102 0.000 1.076 370 D HN 1.088 nan 8.370 nan 0.000 0.430 371 G N -0.500 108.274 108.800 -0.044 0.000 2.184 371 G HA2 -0.342 3.620 3.960 0.003 0.000 0.264 371 G HA3 -0.342 3.620 3.960 0.003 0.000 0.264 371 G C 0.069 174.956 174.900 -0.022 0.000 0.975 371 G CA 0.748 45.831 45.100 -0.028 0.000 0.642 371 G HN 0.511 nan 8.290 nan 0.000 0.536 372 E N -0.516 119.667 120.200 -0.028 0.000 2.212 372 E HA 0.620 4.972 4.350 0.003 0.000 0.268 372 E C -0.572 176.024 176.600 -0.008 0.000 0.902 372 E CA -1.062 55.330 56.400 -0.014 0.000 0.779 372 E CB 1.781 31.471 29.700 -0.015 0.000 1.172 372 E HN 0.061 nan 8.360 nan 0.000 0.409 373 L N 1.773 123.003 121.223 0.013 0.000 2.375 373 L HA 0.293 4.635 4.340 0.003 0.000 0.271 373 L C 0.341 177.249 176.870 0.063 0.000 1.107 373 L CA 0.077 54.931 54.840 0.025 0.000 0.806 373 L CB 0.943 43.034 42.059 0.052 0.000 1.146 373 L HN 0.630 nan 8.230 nan 0.000 0.447 374 A N 4.712 127.582 122.820 0.084 0.000 2.561 374 A HA 0.224 4.546 4.320 0.003 0.000 0.234 374 A C -1.475 176.208 177.584 0.165 0.000 1.055 374 A CA -0.539 51.580 52.037 0.137 0.000 0.756 374 A CB -0.555 18.557 19.000 0.186 0.000 0.986 374 A HN 0.753 nan 8.150 nan 0.000 0.505 375 P HA -0.246 nan 4.420 nan 0.000 0.217 375 P C 1.447 178.806 177.300 0.099 0.000 1.151 375 P CA 1.755 64.912 63.100 0.095 0.000 0.849 375 P CB 0.046 31.787 31.700 0.068 0.000 0.787 376 Q N -1.652 118.217 119.800 0.115 0.000 2.436 376 Q HA -0.138 4.204 4.340 0.003 0.000 0.209 376 Q C 0.983 176.953 176.000 -0.051 0.000 0.965 376 Q CA 1.465 57.288 55.803 0.033 0.000 0.910 376 Q CB -0.908 27.835 28.738 0.009 0.000 0.980 376 Q HN 0.329 nan 8.270 nan 0.000 0.491 377 Y N 0.766 121.091 120.300 0.042 0.000 2.462 377 Y HA 0.301 4.853 4.550 0.003 0.000 0.261 377 Y C 1.080 177.002 175.900 0.038 0.000 1.146 377 Y CA -0.357 57.768 58.100 0.041 0.000 1.283 377 Y CB 0.595 39.078 38.460 0.038 0.000 1.090 377 Y HN -0.000 nan 8.280 nan 0.000 0.526 378 R N 0.000 120.588 120.500 0.146 0.000 2.786 378 R HA 0.000 4.342 4.340 0.003 0.000 0.208 378 R CA 0.000 56.161 56.100 0.101 0.000 0.921 378 R CB 0.000 30.348 30.300 0.080 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535