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 2r6d_1_D DATA FIRST_RESID 10 DATA SEQUENCE PPQSIEAEQA VLGAVFLDPA ALVPASEILI PEDFYRAAHQ KIFHAMLRVA DATA SEQUENCE DRGEPVDLVT VTAELAASEQ LEEIGGVSYL SELADAVPTA ANVEYYARIV DATA SEQUENCE EEKSVLRRLI RTATSIAQDG YTREDEIDVL LDEADRKIME XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXITGIPTG FTELDRMTSG FQRSDLIIVA DATA SEQUENCE ARPSVGKTAF ALNIAQNVAT KTNENVAIFS LEMSAQQLVM RMLCAEGNIN DATA SEQUENCE AQNLRTGKLT PEDWGKLTMA MGSLSNAGIY IDDTPSIRVS DIRAKCRRLK DATA SEQUENCE QESGLGMIVI DYLQLIQGSG RXXXXXXXEV SEISRSLKAL ARELEVPVIA DATA SEQUENCE LSQLSRSVEX XXXXRPMMSD IRESGSIEQD ADIVAFLYXX XXXXXXXXXK DATA SEQUENCE NIIEIIIAKQ RNGPVGTVQL AFIKEYNKFV NL 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.157 177.300 -0.239 0.000 1.155 10 P CA 0.000 62.987 63.100 -0.188 0.000 0.800 10 P CB 0.000 31.558 31.700 -0.237 0.000 0.726 11 P HA 0.280 nan 4.420 nan 0.000 0.267 11 P C -0.579 176.581 177.300 -0.234 0.000 1.209 11 P CA 0.435 63.431 63.100 -0.174 0.000 0.763 11 P CB 1.389 33.014 31.700 -0.126 0.000 0.816 12 Q N 1.385 121.073 119.800 -0.187 0.000 2.849 12 Q HA 0.313 4.642 4.340 -0.018 0.000 0.267 12 Q C -2.117 173.833 176.000 -0.083 0.000 0.957 12 Q CA -0.617 55.080 55.803 -0.177 0.000 0.856 12 Q CB 0.851 29.388 28.738 -0.335 0.000 1.740 12 Q HN 0.298 nan 8.270 nan 0.000 0.441 13 S N 4.479 120.159 115.700 -0.034 0.000 2.389 13 S HA 0.305 4.764 4.470 -0.018 0.000 0.201 13 S C 1.013 175.651 174.600 0.063 0.000 1.422 13 S CA -0.574 57.633 58.200 0.011 0.000 1.216 13 S CB 0.322 63.528 63.200 0.009 0.000 1.130 13 S HN 0.571 nan 8.310 nan 0.000 0.465 14 I N 3.039 123.657 120.570 0.079 0.000 2.118 14 I HA -0.167 3.992 4.170 -0.018 0.000 0.241 14 I C 2.473 178.680 176.117 0.151 0.000 1.070 14 I CA 1.726 63.099 61.300 0.122 0.000 1.327 14 I CB -1.069 36.993 38.000 0.104 0.000 1.034 14 I HN 0.700 nan 8.210 nan 0.000 0.405 15 E N 0.672 120.939 120.200 0.111 0.000 2.065 15 E HA -0.257 4.082 4.350 -0.018 0.000 0.201 15 E C 2.090 178.744 176.600 0.090 0.000 1.016 15 E CA 1.883 58.344 56.400 0.102 0.000 0.818 15 E CB -0.244 29.514 29.700 0.097 0.000 0.749 15 E HN 0.531 nan 8.360 nan 0.000 0.453 16 A N 0.839 123.722 122.820 0.106 0.000 2.167 16 A HA -0.106 4.204 4.320 -0.018 0.000 0.214 16 A C 1.829 179.448 177.584 0.059 0.000 1.151 16 A CA 0.573 52.668 52.037 0.097 0.000 0.735 16 A CB -0.109 19.011 19.000 0.200 0.000 0.802 16 A HN 0.157 nan 8.150 nan 0.000 0.467 17 E N -0.195 120.089 120.200 0.140 0.000 2.016 17 E HA -0.201 4.139 4.350 -0.018 0.000 0.190 17 E C 2.113 178.896 176.600 0.305 0.000 0.985 17 E CA 1.162 57.743 56.400 0.301 0.000 0.802 17 E CB -0.223 29.778 29.700 0.501 0.000 0.762 17 E HN 0.696 nan 8.360 nan 0.000 0.448 18 Q N 0.461 120.419 119.800 0.262 0.000 2.156 18 Q HA -0.279 4.050 4.340 -0.018 0.000 0.211 18 Q C 2.202 178.187 176.000 -0.024 0.000 0.995 18 Q CA 1.767 57.632 55.803 0.102 0.000 0.877 18 Q CB -0.349 28.445 28.738 0.093 0.000 0.920 18 Q HN 0.251 nan 8.270 nan 0.000 0.416 19 A N 0.295 123.047 122.820 -0.114 0.000 1.859 19 A HA -0.229 4.080 4.320 -0.018 0.000 0.217 19 A C 2.341 179.824 177.584 -0.169 0.000 1.198 19 A CA 2.061 53.915 52.037 -0.305 0.000 0.629 19 A CB -1.072 17.390 19.000 -0.897 0.000 0.830 19 A HN 0.256 nan 8.150 nan 0.000 0.446 20 V N 0.096 119.982 119.914 -0.047 0.000 2.332 20 V HA -0.289 3.820 4.120 -0.018 0.000 0.248 20 V C 2.560 178.717 176.094 0.104 0.000 1.055 20 V CA 2.066 64.435 62.300 0.116 0.000 1.038 20 V CB -0.900 31.088 31.823 0.274 0.000 0.651 20 V HN 0.553 nan 8.190 nan 0.000 0.450 21 L N 0.413 121.658 121.223 0.036 0.000 2.093 21 L HA -0.036 4.293 4.340 -0.018 0.000 0.208 21 L C 2.585 179.293 176.870 -0.270 0.000 1.085 21 L CA 1.681 56.419 54.840 -0.170 0.000 0.755 21 L CB -0.989 40.910 42.059 -0.266 0.000 0.904 21 L HN 0.480 nan 8.230 nan 0.000 0.435 22 G N -0.878 107.856 108.800 -0.109 0.000 2.464 22 G HA2 -0.064 3.885 3.960 -0.018 0.000 0.217 22 G HA3 -0.064 3.885 3.960 -0.018 0.000 0.217 22 G C 1.689 176.599 174.900 0.017 0.000 1.138 22 G CA 0.628 45.727 45.100 -0.001 0.000 0.793 22 G HN 0.426 nan 8.290 nan 0.000 0.539 23 A N 0.129 122.937 122.820 -0.021 0.000 2.016 23 A HA 0.261 4.570 4.320 -0.018 0.000 0.217 23 A C 2.413 180.003 177.584 0.012 0.000 1.162 23 A CA 1.209 53.254 52.037 0.014 0.000 0.662 23 A CB -0.165 18.853 19.000 0.030 0.000 0.812 23 A HN 0.197 nan 8.150 nan 0.000 0.450 24 V N -1.215 118.664 119.914 -0.058 0.000 2.591 24 V HA -0.129 3.980 4.120 -0.018 0.000 0.249 24 V C 2.142 178.208 176.094 -0.048 0.000 1.053 24 V CA 1.284 63.525 62.300 -0.098 0.000 1.068 24 V CB -0.932 30.769 31.823 -0.204 0.000 0.689 24 V HN 0.518 nan 8.190 nan 0.000 0.462 25 F N -0.319 119.615 119.950 -0.026 0.000 2.216 25 F HA -0.103 4.413 4.527 -0.018 0.000 0.300 25 F C 2.063 177.849 175.800 -0.023 0.000 1.085 25 F CA 1.058 59.039 58.000 -0.032 0.000 1.326 25 F CB -0.561 38.414 39.000 -0.041 0.000 1.027 25 F HN 0.072 nan 8.300 nan 0.000 0.497 26 L N -0.953 120.371 121.223 0.168 0.000 2.162 26 L HA -0.127 4.203 4.340 -0.018 0.000 0.205 26 L C 1.902 178.811 176.870 0.065 0.000 1.086 26 L CA 1.271 56.169 54.840 0.096 0.000 0.778 26 L CB -0.156 41.946 42.059 0.072 0.000 0.928 26 L HN -0.050 nan 8.230 nan 0.000 0.446 27 D N -0.709 119.725 120.400 0.056 0.000 2.259 27 D HA 0.004 4.634 4.640 -0.018 0.000 0.216 27 D C -1.145 175.173 176.300 0.031 0.000 0.961 27 D CA 0.474 54.498 54.000 0.040 0.000 0.878 27 D CB -0.295 40.528 40.800 0.038 0.000 1.009 27 D HN 0.261 nan 8.370 nan 0.000 0.490 28 P HA 0.370 nan 4.420 nan 0.000 0.266 28 P C -0.130 177.174 177.300 0.007 0.000 1.561 28 P CA 0.150 63.265 63.100 0.026 0.000 1.089 28 P CB 0.606 32.328 31.700 0.037 0.000 1.534 29 A N 0.381 123.208 122.820 0.013 0.000 2.265 29 A HA 0.353 4.662 4.320 -0.018 0.000 0.213 29 A C 1.824 179.419 177.584 0.017 0.000 1.255 29 A CA 0.774 52.816 52.037 0.010 0.000 0.862 29 A CB -0.720 18.288 19.000 0.013 0.000 0.852 29 A HN 0.248 nan 8.150 nan 0.000 0.484 30 A N -0.965 121.868 122.820 0.021 0.000 2.178 30 A HA 0.254 4.563 4.320 -0.018 0.000 0.211 30 A C 1.715 179.322 177.584 0.039 0.000 1.157 30 A CA 0.714 52.775 52.037 0.040 0.000 0.780 30 A CB -0.307 18.723 19.000 0.051 0.000 0.828 30 A HN 0.586 nan 8.150 nan 0.000 0.476 31 L N -0.049 121.171 121.223 -0.004 0.000 2.275 31 L HA -0.063 4.266 4.340 -0.018 0.000 0.215 31 L C 2.092 178.959 176.870 -0.006 0.000 1.119 31 L CA 1.350 56.164 54.840 -0.043 0.000 0.790 31 L CB -0.262 41.722 42.059 -0.126 0.000 0.919 31 L HN 0.174 nan 8.230 nan 0.000 0.443 32 V N 0.347 120.267 119.914 0.011 0.000 2.216 32 V HA -0.147 3.962 4.120 -0.018 0.000 0.243 32 V C -0.130 175.998 176.094 0.057 0.000 1.044 32 V CA 1.917 64.231 62.300 0.025 0.000 0.995 32 V CB -2.227 29.608 31.823 0.020 0.000 0.633 32 V HN 0.332 nan 8.190 nan 0.000 0.446 33 P HA -0.058 nan 4.420 nan 0.000 0.228 33 P C 1.341 178.711 177.300 0.117 0.000 1.151 33 P CA 1.628 64.777 63.100 0.082 0.000 0.770 33 P CB -0.091 31.657 31.700 0.081 0.000 0.786 34 A N 0.146 123.060 122.820 0.158 0.000 1.861 34 A HA -0.094 4.215 4.320 -0.018 0.000 0.212 34 A C 2.359 180.128 177.584 0.308 0.000 1.199 34 A CA 1.673 53.866 52.037 0.260 0.000 0.613 34 A CB -1.460 17.780 19.000 0.401 0.000 0.846 34 A HN 0.287 nan 8.150 nan 0.000 0.446 35 S N 0.300 116.156 115.700 0.260 0.000 2.469 35 S HA -0.181 4.279 4.470 -0.018 0.000 0.238 35 S C 1.364 176.056 174.600 0.152 0.000 0.998 35 S CA 1.624 59.963 58.200 0.232 0.000 0.957 35 S CB -0.414 62.838 63.200 0.087 0.000 0.764 35 S HN 0.647 nan 8.310 nan 0.000 0.514 36 E N 0.290 120.557 120.200 0.113 0.000 2.299 36 E HA 0.260 4.599 4.350 -0.018 0.000 0.193 36 E C 1.576 178.214 176.600 0.064 0.000 0.998 36 E CA 0.780 57.225 56.400 0.074 0.000 0.851 36 E CB -0.009 29.725 29.700 0.057 0.000 0.795 36 E HN 0.607 nan 8.360 nan 0.000 0.492 37 I N -0.051 120.564 120.570 0.074 0.000 4.139 37 I HA 0.112 4.271 4.170 -0.018 0.000 0.320 37 I C 0.094 176.211 176.117 0.001 0.000 1.290 37 I CA 0.170 61.489 61.300 0.033 0.000 1.253 37 I CB 0.722 38.737 38.000 0.025 0.000 1.122 37 I HN -0.078 nan 8.210 nan 0.000 0.421 38 L N 1.592 122.833 121.223 0.030 0.000 2.354 38 L HA 0.603 4.932 4.340 -0.018 0.000 0.264 38 L C -0.880 176.021 176.870 0.052 0.000 1.008 38 L CA -0.892 53.908 54.840 -0.067 0.000 0.819 38 L CB 2.574 44.453 42.059 -0.300 0.000 1.339 38 L HN -0.046 nan 8.230 nan 0.000 0.420 39 I N -1.540 119.043 120.570 0.023 0.000 2.533 39 I HA 0.509 4.668 4.170 -0.018 0.000 0.290 39 I C -2.240 173.967 176.117 0.151 0.000 1.056 39 I CA -2.022 59.367 61.300 0.147 0.000 1.057 39 I CB 2.130 40.206 38.000 0.126 0.000 1.240 39 I HN 0.259 nan 8.210 nan 0.000 0.423 40 P HA -0.282 nan 4.420 nan 0.000 0.229 40 P C 0.906 178.365 177.300 0.266 0.000 1.152 40 P CA 1.831 65.135 63.100 0.340 0.000 0.915 40 P CB 0.126 32.064 31.700 0.396 0.000 0.784 41 E N -1.588 118.716 120.200 0.174 0.000 2.409 41 E HA -0.130 4.210 4.350 -0.018 0.000 0.198 41 E C 1.506 178.157 176.600 0.085 0.000 1.024 41 E CA 0.688 57.159 56.400 0.117 0.000 0.861 41 E CB -0.639 29.111 29.700 0.084 0.000 0.788 41 E HN 0.346 nan 8.360 nan 0.000 0.521 42 D N -0.124 120.303 120.400 0.045 0.000 2.117 42 D HA -0.090 4.539 4.640 -0.018 0.000 0.198 42 D C -0.012 176.225 176.300 -0.106 0.000 0.982 42 D CA 0.604 54.553 54.000 -0.085 0.000 0.828 42 D CB -0.129 40.522 40.800 -0.250 0.000 0.967 42 D HN 0.121 nan 8.370 nan 0.000 0.464 43 F N 0.545 120.468 119.950 -0.045 0.000 2.578 43 F HA -0.044 4.473 4.527 -0.017 0.000 0.376 43 F C 1.452 177.286 175.800 0.055 0.000 1.085 43 F CA -0.170 57.836 58.000 0.011 0.000 1.260 43 F CB 0.411 39.429 39.000 0.029 0.000 1.095 43 F HN -0.088 nan 8.300 nan 0.000 0.573 44 Y N 3.321 123.668 120.300 0.078 0.000 2.231 44 Y HA 0.145 4.693 4.550 -0.004 0.000 0.294 44 Y C 1.262 177.155 175.900 -0.012 0.000 1.120 44 Y CA 0.761 58.865 58.100 0.007 0.000 1.141 44 Y CB 0.005 38.443 38.460 -0.037 0.000 1.022 44 Y HN 0.323 nan 8.280 nan 0.000 0.523 45 R N 1.047 121.390 120.500 -0.261 0.000 2.404 45 R HA 0.142 4.471 4.340 -0.018 0.000 0.315 45 R C 1.449 177.614 176.300 -0.225 0.000 1.032 45 R CA 0.333 56.190 56.100 -0.406 0.000 0.992 45 R CB 0.695 30.688 30.300 -0.513 0.000 0.959 45 R HN 0.537 nan 8.270 nan 0.000 0.428 46 A N 4.345 127.015 122.820 -0.250 0.000 1.909 46 A HA -0.358 3.951 4.320 -0.018 0.000 0.221 46 A C 2.211 179.754 177.584 -0.068 0.000 1.223 46 A CA 2.421 54.374 52.037 -0.140 0.000 0.658 46 A CB -0.821 18.092 19.000 -0.145 0.000 0.831 46 A HN 0.895 nan 8.150 nan 0.000 0.462 47 A N -1.264 121.513 122.820 -0.071 0.000 1.903 47 A HA -0.302 4.007 4.320 -0.018 0.000 0.219 47 A C 1.988 179.619 177.584 0.078 0.000 1.191 47 A CA 1.986 54.011 52.037 -0.020 0.000 0.638 47 A CB -1.251 17.703 19.000 -0.076 0.000 0.823 47 A HN 0.818 nan 8.150 nan 0.000 0.451 48 H N -1.177 117.843 119.070 -0.083 0.000 2.387 48 H HA -0.141 4.406 4.556 -0.015 0.000 0.299 48 H C 2.443 177.617 175.328 -0.258 0.000 1.090 48 H CA 1.351 57.308 56.048 -0.152 0.000 1.332 48 H CB 0.024 29.757 29.762 -0.049 0.000 1.386 48 H HN 0.671 nan 8.280 nan 0.000 0.516 49 Q N 1.101 120.924 119.800 0.037 0.000 2.014 49 Q HA -0.194 4.135 4.340 -0.018 0.000 0.207 49 Q C 2.276 178.303 176.000 0.045 0.000 0.993 49 Q CA 1.692 57.524 55.803 0.049 0.000 0.850 49 Q CB 0.013 28.791 28.738 0.066 0.000 0.916 49 Q HN 0.261 nan 8.270 nan 0.000 0.417 50 K N 0.485 120.890 120.400 0.009 0.000 2.034 50 K HA -0.195 4.114 4.320 -0.018 0.000 0.214 50 K C 1.897 178.525 176.600 0.046 0.000 1.051 50 K CA 1.627 57.920 56.287 0.010 0.000 0.931 50 K CB -0.335 32.157 32.500 -0.013 0.000 0.715 50 K HN 0.201 nan 8.250 nan 0.000 0.446 51 I N -0.590 119.977 120.570 -0.005 0.000 2.072 51 I HA -0.274 3.885 4.170 -0.018 0.000 0.235 51 I C 2.089 178.169 176.117 -0.061 0.000 1.058 51 I CA 1.391 62.668 61.300 -0.038 0.000 1.320 51 I CB -0.351 37.594 38.000 -0.092 0.000 1.047 51 I HN 0.064 nan 8.210 nan 0.000 0.397 52 F N 0.868 120.643 119.950 -0.292 0.000 2.287 52 F HA -0.301 4.217 4.527 -0.015 0.000 0.301 52 F C 2.619 178.364 175.800 -0.091 0.000 1.069 52 F CA 1.724 59.560 58.000 -0.273 0.000 1.372 52 F CB -0.343 38.360 39.000 -0.495 0.000 1.056 52 F HN 0.187 nan 8.300 nan 0.000 0.523 53 H N -0.443 118.652 119.070 0.041 0.000 2.294 53 H HA -0.030 4.515 4.556 -0.019 0.000 0.306 53 H C 2.300 177.603 175.328 -0.042 0.000 1.065 53 H CA 1.395 57.462 56.048 0.031 0.000 1.343 53 H CB -0.358 29.431 29.762 0.045 0.000 1.396 53 H HN 0.281 nan 8.280 nan 0.000 0.506 54 A N 1.274 124.162 122.820 0.112 0.000 1.902 54 A HA -0.193 4.116 4.320 -0.018 0.000 0.217 54 A C 2.650 180.195 177.584 -0.066 0.000 1.181 54 A CA 1.750 53.810 52.037 0.039 0.000 0.623 54 A CB -0.870 18.166 19.000 0.059 0.000 0.818 54 A HN 0.554 nan 8.150 nan 0.000 0.443 55 M N -1.070 118.455 119.600 -0.126 0.000 2.149 55 M HA -0.125 4.344 4.480 -0.018 0.000 0.261 55 M C 1.937 178.077 176.300 -0.268 0.000 1.064 55 M CA 1.644 56.816 55.300 -0.214 0.000 1.102 55 M CB -0.177 32.209 32.600 -0.358 0.000 1.369 55 M HN 0.449 nan 8.290 nan 0.000 0.408 56 L N -0.943 120.087 121.223 -0.321 0.000 2.131 56 L HA -0.112 4.217 4.340 -0.018 0.000 0.206 56 L C 2.553 179.299 176.870 -0.208 0.000 1.087 56 L CA 0.913 55.576 54.840 -0.295 0.000 0.767 56 L CB -0.298 41.573 42.059 -0.313 0.000 0.917 56 L HN 0.248 nan 8.230 nan 0.000 0.441 57 R N -0.828 119.550 120.500 -0.203 0.000 2.081 57 R HA -0.167 4.162 4.340 -0.018 0.000 0.235 57 R C 2.174 178.423 176.300 -0.084 0.000 1.131 57 R CA 1.558 57.575 56.100 -0.139 0.000 0.960 57 R CB -0.269 29.982 30.300 -0.081 0.000 0.856 57 R HN 0.143 nan 8.270 nan 0.000 0.436 58 V N 0.704 120.573 119.914 -0.075 0.000 2.332 58 V HA -0.261 3.849 4.120 -0.018 0.000 0.248 58 V C 2.231 178.290 176.094 -0.057 0.000 1.055 58 V CA 1.975 64.245 62.300 -0.051 0.000 1.038 58 V CB -0.635 31.165 31.823 -0.039 0.000 0.651 58 V HN 0.554 nan 8.190 nan 0.000 0.450 59 A N -1.203 121.567 122.820 -0.082 0.000 2.186 59 A HA -0.194 4.115 4.320 -0.018 0.000 0.219 59 A C 1.421 178.971 177.584 -0.057 0.000 1.159 59 A CA 1.390 53.383 52.037 -0.073 0.000 0.680 59 A CB -0.393 18.548 19.000 -0.099 0.000 0.787 59 A HN 0.582 nan 8.150 nan 0.000 0.467 60 D N -1.072 119.293 120.400 -0.057 0.000 3.110 60 D HA 0.340 4.970 4.640 -0.018 0.000 0.254 60 D C 0.736 177.019 176.300 -0.029 0.000 1.283 60 D CA 0.054 54.029 54.000 -0.042 0.000 0.944 60 D CB 0.450 41.222 40.800 -0.047 0.000 1.066 60 D HN 0.351 nan 8.370 nan 0.000 0.496 61 R N -0.529 119.956 120.500 -0.025 0.000 4.528 61 R HA 0.362 4.691 4.340 -0.018 0.000 0.121 61 R C 0.435 176.726 176.300 -0.015 0.000 0.727 61 R CA 0.066 56.156 56.100 -0.017 0.000 0.977 61 R CB 0.898 31.189 30.300 -0.015 0.000 1.506 61 R HN 0.157 nan 8.270 nan 0.000 0.428 62 G N 0.834 109.625 108.800 -0.015 0.000 2.760 62 G HA2 0.159 4.108 3.960 -0.018 0.000 0.540 62 G HA3 0.159 4.108 3.960 -0.018 0.000 0.540 62 G C -0.454 174.433 174.900 -0.022 0.000 1.476 62 G CA 0.013 45.103 45.100 -0.018 0.000 0.949 62 G HN 0.329 nan 8.290 nan 0.000 0.633 63 E N 0.236 120.425 120.200 -0.017 0.000 2.267 63 E HA 0.149 4.488 4.350 -0.018 0.000 0.186 63 E C -1.230 175.365 176.600 -0.007 0.000 0.954 63 E CA 0.222 56.615 56.400 -0.012 0.000 1.414 63 E CB 0.027 29.721 29.700 -0.011 0.000 2.698 63 E HN 0.595 nan 8.360 nan 0.000 0.927 64 P HA 0.486 nan 4.420 nan 0.000 0.339 64 P C -0.778 176.519 177.300 -0.006 0.000 1.185 64 P CA -0.514 62.580 63.100 -0.010 0.000 0.767 64 P CB 0.891 32.587 31.700 -0.006 0.000 1.732 65 V N 1.405 121.317 119.914 -0.004 0.000 2.394 65 V HA 0.571 4.680 4.120 -0.018 0.000 0.282 65 V C -0.579 175.549 176.094 0.058 0.000 1.031 65 V CA -0.069 62.237 62.300 0.010 0.000 0.881 65 V CB 0.431 32.236 31.823 -0.031 0.000 0.982 65 V HN 0.890 nan 8.190 nan 0.000 0.451 66 D N 3.013 123.475 120.400 0.103 0.000 2.671 66 D HA 0.168 4.797 4.640 -0.018 0.000 0.273 66 D C 0.673 177.049 176.300 0.127 0.000 1.264 66 D CA -0.879 53.202 54.000 0.135 0.000 0.788 66 D CB 0.775 41.603 40.800 0.046 0.000 1.324 66 D HN 0.208 nan 8.370 nan 0.000 0.424 67 L N 0.546 121.728 121.223 -0.068 0.000 2.030 67 L HA -0.230 4.099 4.340 -0.018 0.000 0.222 67 L C 1.645 178.399 176.870 -0.194 0.000 1.082 67 L CA 2.071 56.646 54.840 -0.442 0.000 0.785 67 L CB -0.684 41.096 42.059 -0.465 0.000 0.895 67 L HN 0.547 nan 8.230 nan 0.000 0.439 68 V N -0.965 118.892 119.914 -0.095 0.000 2.239 68 V HA -0.265 3.845 4.120 -0.018 0.000 0.242 68 V C 2.670 178.758 176.094 -0.010 0.000 1.038 68 V CA 2.102 64.371 62.300 -0.052 0.000 1.002 68 V CB -0.684 31.114 31.823 -0.041 0.000 0.641 68 V HN 0.554 nan 8.190 nan 0.000 0.449 69 T N -0.202 114.357 114.554 0.008 0.000 2.685 69 T HA -0.221 4.118 4.350 -0.018 0.000 0.268 69 T C 1.788 176.511 174.700 0.037 0.000 1.034 69 T CA 2.217 64.328 62.100 0.019 0.000 1.149 69 T CB -0.254 68.626 68.868 0.019 0.000 0.860 69 T HN 0.222 nan 8.240 nan 0.000 0.449 70 V N 1.689 121.651 119.914 0.081 0.000 2.407 70 V HA -0.143 3.966 4.120 -0.018 0.000 0.248 70 V C 2.993 179.137 176.094 0.084 0.000 1.055 70 V CA 2.298 64.665 62.300 0.111 0.000 1.049 70 V CB -1.403 30.581 31.823 0.270 0.000 0.662 70 V HN 0.816 nan 8.190 nan 0.000 0.455 71 T N -0.728 113.860 114.554 0.057 0.000 2.788 71 T HA -0.146 4.193 4.350 -0.018 0.000 0.268 71 T C 1.953 176.667 174.700 0.023 0.000 1.044 71 T CA 1.609 63.729 62.100 0.033 0.000 1.139 71 T CB -0.430 68.437 68.868 -0.001 0.000 0.867 71 T HN 0.457 nan 8.240 nan 0.000 0.454 72 A N 1.857 124.687 122.820 0.016 0.000 1.873 72 A HA -0.137 4.172 4.320 -0.018 0.000 0.218 72 A C 2.280 179.873 177.584 0.016 0.000 1.193 72 A CA 2.199 54.242 52.037 0.011 0.000 0.629 72 A CB -1.091 17.913 19.000 0.007 0.000 0.826 72 A HN 0.609 nan 8.150 nan 0.000 0.447 73 E N -0.313 119.900 120.200 0.022 0.000 2.338 73 E HA -0.024 4.315 4.350 -0.018 0.000 0.197 73 E C 1.628 178.247 176.600 0.031 0.000 1.007 73 E CA 0.672 57.087 56.400 0.024 0.000 0.849 73 E CB -0.307 29.406 29.700 0.022 0.000 0.774 73 E HN 0.646 nan 8.360 nan 0.000 0.506 74 L N -0.939 120.304 121.223 0.033 0.000 2.249 74 L HA 0.153 4.483 4.340 -0.018 0.000 0.207 74 L C 2.246 179.128 176.870 0.020 0.000 1.090 74 L CA 0.798 55.657 54.840 0.031 0.000 0.802 74 L CB -0.224 41.860 42.059 0.042 0.000 0.947 74 L HN 0.141 nan 8.230 nan 0.000 0.453 75 A N 0.004 122.834 122.820 0.017 0.000 2.016 75 A HA 0.057 4.366 4.320 -0.018 0.000 0.217 75 A C 2.492 180.082 177.584 0.009 0.000 1.162 75 A CA 1.153 53.196 52.037 0.010 0.000 0.662 75 A CB -0.408 18.596 19.000 0.007 0.000 0.812 75 A HN 0.323 nan 8.150 nan 0.000 0.450 76 A N 0.726 123.553 122.820 0.012 0.000 1.851 76 A HA -0.119 4.190 4.320 -0.018 0.000 0.216 76 A C 2.161 179.751 177.584 0.010 0.000 1.195 76 A CA 2.121 54.164 52.037 0.011 0.000 0.622 76 A CB -1.029 17.980 19.000 0.014 0.000 0.831 76 A HN 0.963 nan 8.150 nan 0.000 0.444 77 S N 0.442 116.150 115.700 0.014 0.000 2.743 77 S HA 0.213 4.672 4.470 -0.018 0.000 0.230 77 S C 0.496 175.097 174.600 0.002 0.000 0.950 77 S CA 0.636 58.842 58.200 0.009 0.000 0.976 77 S CB -0.742 62.466 63.200 0.013 0.000 0.779 77 S HN 0.799 nan 8.310 nan 0.000 0.487 78 E N 0.951 121.153 120.200 0.003 0.000 2.499 78 E HA -0.372 3.967 4.350 -0.018 0.000 0.247 78 E C 0.154 176.751 176.600 -0.004 0.000 1.257 78 E CA 1.385 57.785 56.400 -0.001 0.000 0.717 78 E CB -2.382 27.316 29.700 -0.003 0.000 1.264 78 E HN 0.991 nan 8.360 nan 0.000 0.407 79 Q N -0.156 119.643 119.800 -0.002 0.000 2.341 79 Q HA 0.416 4.746 4.340 -0.018 0.000 0.325 79 Q C 1.239 177.240 176.000 0.001 0.000 0.920 79 Q CA -0.302 55.497 55.803 -0.007 0.000 1.065 79 Q CB 0.606 29.335 28.738 -0.014 0.000 1.218 79 Q HN 0.501 nan 8.270 nan 0.000 0.434 80 L N 0.122 121.348 121.223 0.006 0.000 2.115 80 L HA 0.050 4.379 4.340 -0.018 0.000 0.200 80 L C 2.110 178.985 176.870 0.008 0.000 1.094 80 L CA 0.819 55.668 54.840 0.014 0.000 0.769 80 L CB 0.080 42.149 42.059 0.015 0.000 0.931 80 L HN 0.427 nan 8.230 nan 0.000 0.455 81 E N 0.047 120.248 120.200 0.002 0.000 2.510 81 E HA -0.259 4.080 4.350 -0.018 0.000 0.202 81 E C 1.497 178.088 176.600 -0.016 0.000 1.072 81 E CA 0.563 56.962 56.400 -0.003 0.000 0.883 81 E CB 0.237 29.935 29.700 -0.003 0.000 0.818 81 E HN 0.484 nan 8.360 nan 0.000 0.548 82 E N -0.286 119.902 120.200 -0.021 0.000 2.400 82 E HA -0.012 4.327 4.350 -0.018 0.000 0.195 82 E C 1.404 177.970 176.600 -0.056 0.000 1.012 82 E CA -0.085 56.294 56.400 -0.035 0.000 0.875 82 E CB 0.355 30.036 29.700 -0.032 0.000 0.859 82 E HN 0.233 nan 8.360 nan 0.000 0.498 83 I N -0.169 120.369 120.570 -0.053 0.000 5.431 83 I HA 0.094 4.253 4.170 -0.018 0.000 0.200 83 I C 1.682 177.706 176.117 -0.156 0.000 0.934 83 I CA 0.431 61.669 61.300 -0.104 0.000 1.515 83 I CB -0.560 37.411 38.000 -0.047 0.000 1.349 83 I HN -0.024 nan 8.210 nan 0.000 0.438 84 G N -0.749 107.972 108.800 -0.131 0.000 2.945 84 G HA2 0.540 4.490 3.960 -0.018 0.000 0.156 84 G HA3 0.540 4.490 3.960 -0.018 0.000 0.156 84 G C -0.003 174.918 174.900 0.034 0.000 1.375 84 G CA 0.068 45.147 45.100 -0.034 0.000 1.039 84 G HN 0.583 nan 8.290 nan 0.000 0.586 85 G N -1.661 107.184 108.800 0.075 0.000 2.531 85 G HA2 0.392 4.341 3.960 -0.018 0.000 0.253 85 G HA3 0.392 4.341 3.960 -0.018 0.000 0.253 85 G C 1.368 176.314 174.900 0.077 0.000 1.439 85 G CA 0.737 45.871 45.100 0.056 0.000 1.056 85 G HN 1.044 nan 8.290 nan 0.000 0.555 86 V N -1.621 118.320 119.914 0.044 0.000 2.594 86 V HA -0.119 3.990 4.120 -0.018 0.000 0.253 86 V C 2.663 178.776 176.094 0.032 0.000 1.069 86 V CA 2.208 64.524 62.300 0.026 0.000 1.082 86 V CB -1.029 30.786 31.823 -0.013 0.000 0.680 86 V HN 0.467 nan 8.190 nan 0.000 0.469 87 S N -0.307 115.420 115.700 0.045 0.000 2.407 87 S HA -0.277 4.182 4.470 -0.018 0.000 0.235 87 S C 1.760 176.407 174.600 0.079 0.000 1.036 87 S CA 2.449 60.677 58.200 0.047 0.000 1.013 87 S CB -0.636 62.598 63.200 0.057 0.000 0.820 87 S HN 0.803 nan 8.310 nan 0.000 0.476 88 Y N 1.492 121.799 120.300 0.012 0.000 2.286 88 Y HA 0.126 4.664 4.550 -0.020 0.000 0.293 88 Y C 1.868 177.795 175.900 0.045 0.000 1.124 88 Y CA 0.750 58.869 58.100 0.033 0.000 1.178 88 Y CB -0.208 38.279 38.460 0.044 0.000 1.010 88 Y HN 0.125 nan 8.280 nan 0.000 0.536 89 L N -1.277 120.023 121.223 0.128 0.000 2.046 89 L HA -0.253 4.077 4.340 -0.018 0.000 0.208 89 L C 2.531 179.352 176.870 -0.082 0.000 1.077 89 L CA 1.634 56.530 54.840 0.093 0.000 0.747 89 L CB -0.730 41.341 42.059 0.021 0.000 0.896 89 L HN 0.069 nan 8.230 nan 0.000 0.432 90 S N -0.836 114.785 115.700 -0.132 0.000 2.383 90 S HA -0.167 4.292 4.470 -0.018 0.000 0.227 90 S C 1.845 176.377 174.600 -0.113 0.000 1.026 90 S CA 0.939 59.052 58.200 -0.144 0.000 0.981 90 S CB -0.104 63.028 63.200 -0.113 0.000 0.818 90 S HN 0.383 nan 8.310 nan 0.000 0.472 91 E N 0.869 120.985 120.200 -0.140 0.000 2.049 91 E HA -0.171 4.168 4.350 -0.018 0.000 0.198 91 E C 2.038 178.525 176.600 -0.189 0.000 1.007 91 E CA 1.149 57.439 56.400 -0.183 0.000 0.809 91 E CB -0.296 29.230 29.700 -0.290 0.000 0.749 91 E HN 0.412 nan 8.360 nan 0.000 0.450 92 L N 0.406 121.487 121.223 -0.237 0.000 2.013 92 L HA -0.273 4.056 4.340 -0.018 0.000 0.212 92 L C 2.587 179.467 176.870 0.016 0.000 1.073 92 L CA 1.281 56.047 54.840 -0.123 0.000 0.753 92 L CB -0.545 41.494 42.059 -0.032 0.000 0.890 92 L HN 0.175 nan 8.230 nan 0.000 0.432 93 A N 0.252 123.124 122.820 0.087 0.000 1.835 93 A HA -0.261 4.048 4.320 -0.018 0.000 0.215 93 A C 1.776 179.365 177.584 0.010 0.000 1.199 93 A CA 2.177 54.263 52.037 0.082 0.000 0.615 93 A CB -0.908 18.098 19.000 0.009 0.000 0.838 93 A HN 0.400 nan 8.150 nan 0.000 0.444 94 D N -0.145 120.239 120.400 -0.027 0.000 2.403 94 D HA 0.132 4.762 4.640 -0.018 0.000 0.227 94 D C 1.702 177.988 176.300 -0.023 0.000 0.995 94 D CA 0.947 54.931 54.000 -0.027 0.000 0.928 94 D CB -0.024 40.754 40.800 -0.037 0.000 0.887 94 D HN 0.470 nan 8.370 nan 0.000 0.529 95 A N -0.293 122.510 122.820 -0.029 0.000 1.911 95 A HA 0.099 4.408 4.320 -0.018 0.000 0.212 95 A C 1.065 178.642 177.584 -0.013 0.000 1.189 95 A CA 0.185 52.206 52.037 -0.027 0.000 0.639 95 A CB 0.386 19.356 19.000 -0.049 0.000 0.839 95 A HN 0.096 nan 8.150 nan 0.000 0.449 96 V N 1.881 121.787 119.914 -0.013 0.000 2.364 96 V HA 0.217 4.327 4.120 -0.018 0.000 0.272 96 V C -1.569 174.532 176.094 0.013 0.000 1.036 96 V CA -0.902 61.393 62.300 -0.008 0.000 0.880 96 V CB 1.207 33.006 31.823 -0.039 0.000 0.991 96 V HN 0.338 nan 8.190 nan 0.000 0.460 97 P HA 0.007 nan 4.420 nan 0.000 0.217 97 P C 0.609 177.929 177.300 0.033 0.000 1.154 97 P CA 0.800 63.915 63.100 0.025 0.000 0.841 97 P CB 0.298 32.014 31.700 0.027 0.000 0.788 98 T N -0.672 113.911 114.554 0.047 0.000 2.809 98 T HA 0.632 4.971 4.350 -0.018 0.000 0.284 98 T C -0.268 174.478 174.700 0.077 0.000 0.992 98 T CA -0.602 61.531 62.100 0.054 0.000 0.957 98 T CB 0.481 69.379 68.868 0.049 0.000 0.942 98 T HN -0.078 nan 8.240 nan 0.000 0.439 99 A N 3.396 126.256 122.820 0.066 0.000 2.827 99 A HA 0.686 4.995 4.320 -0.018 0.000 0.300 99 A C 1.508 179.142 177.584 0.083 0.000 1.237 99 A CA 0.212 52.296 52.037 0.078 0.000 0.964 99 A CB -0.347 18.688 19.000 0.059 0.000 1.143 99 A HN 0.889 nan 8.150 nan 0.000 0.554 100 A N -0.218 122.650 122.820 0.080 0.000 2.085 100 A HA 0.095 4.404 4.320 -0.018 0.000 0.208 100 A C 1.739 179.367 177.584 0.074 0.000 1.191 100 A CA 0.652 52.726 52.037 0.062 0.000 0.799 100 A CB -0.160 18.859 19.000 0.031 0.000 0.877 100 A HN 0.459 nan 8.150 nan 0.000 0.473 101 N N 0.678 119.437 118.700 0.098 0.000 2.022 101 N HA -0.143 4.586 4.740 -0.018 0.000 0.194 101 N C 1.672 177.341 175.510 0.265 0.000 1.057 101 N CA 1.968 55.066 53.050 0.080 0.000 0.849 101 N CB -0.637 37.856 38.487 0.010 0.000 1.044 101 N HN 0.183 nan 8.380 nan 0.000 0.424 102 V N 0.315 120.499 119.914 0.451 0.000 0.516 102 V HA -0.348 3.761 4.120 -0.018 0.000 0.091 102 V C 0.601 176.920 176.094 0.375 0.000 2.334 102 V CA 2.646 65.167 62.300 0.368 0.000 3.605 102 V CB -1.300 30.644 31.823 0.201 0.000 0.917 102 V HN 0.733 nan 8.190 nan 0.000 0.945 103 E N -1.258 119.126 120.200 0.305 0.000 3.846 103 E HA 0.652 4.992 4.350 -0.018 0.000 0.216 103 E C -0.393 176.330 176.600 0.205 0.000 1.092 103 E CA -0.474 56.055 56.400 0.214 0.000 1.370 103 E CB 0.448 30.234 29.700 0.144 0.000 1.227 103 E HN 0.677 nan 8.360 nan 0.000 0.442 104 Y N -1.683 118.623 120.300 0.010 0.000 2.475 104 Y HA -0.184 4.356 4.550 -0.017 0.000 0.386 104 Y C 0.235 176.135 175.900 0.001 0.000 1.449 104 Y CA -0.323 57.779 58.100 0.003 0.000 1.040 104 Y CB -0.557 37.797 38.460 -0.176 0.000 4.290 104 Y HN 0.126 nan 8.280 nan 0.000 0.192 105 Y N -2.689 117.347 120.300 -0.440 0.000 2.762 105 Y HA -0.511 4.026 4.550 -0.021 0.000 0.475 105 Y C 1.813 177.671 175.900 -0.069 0.000 1.163 105 Y CA 1.255 59.343 58.100 -0.019 0.000 2.761 105 Y CB -2.021 36.578 38.460 0.232 0.000 1.095 105 Y HN 0.684 nan 8.280 nan 0.000 0.592 106 A N 0.218 123.128 122.820 0.151 0.000 1.897 106 A HA -0.108 4.202 4.320 -0.018 0.000 0.215 106 A C 1.742 179.283 177.584 -0.073 0.000 1.181 106 A CA 1.834 53.887 52.037 0.026 0.000 0.620 106 A CB -0.507 18.540 19.000 0.078 0.000 0.821 106 A HN 0.550 nan 8.150 nan 0.000 0.443 107 R N -0.843 119.601 120.500 -0.093 0.000 2.299 107 R HA 0.253 4.582 4.340 -0.018 0.000 0.197 107 R C 1.461 177.643 176.300 -0.197 0.000 0.971 107 R CA 0.358 56.373 56.100 -0.141 0.000 1.030 107 R CB -0.147 30.076 30.300 -0.128 0.000 0.932 107 R HN 0.544 nan 8.270 nan 0.000 0.477 108 I N -0.266 120.170 120.570 -0.223 0.000 2.585 108 I HA -0.157 4.002 4.170 -0.018 0.000 0.254 108 I C 1.823 177.850 176.117 -0.149 0.000 1.129 108 I CA 0.714 61.898 61.300 -0.192 0.000 1.455 108 I CB 0.244 38.136 38.000 -0.181 0.000 1.111 108 I HN -0.068 nan 8.210 nan 0.000 0.433 109 V N 0.540 120.352 119.914 -0.170 0.000 2.515 109 V HA -0.228 3.881 4.120 -0.018 0.000 0.250 109 V C 2.387 178.330 176.094 -0.252 0.000 1.058 109 V CA 1.575 63.722 62.300 -0.255 0.000 1.064 109 V CB -0.593 30.953 31.823 -0.463 0.000 0.675 109 V HN 0.440 nan 8.190 nan 0.000 0.461 110 E N 0.327 120.401 120.200 -0.211 0.000 2.072 110 E HA -0.225 4.114 4.350 -0.018 0.000 0.191 110 E C 2.211 178.736 176.600 -0.125 0.000 0.985 110 E CA 1.318 57.620 56.400 -0.163 0.000 0.801 110 E CB 0.037 29.662 29.700 -0.125 0.000 0.750 110 E HN 0.696 nan 8.360 nan 0.000 0.452 111 E N 0.179 120.307 120.200 -0.120 0.000 2.051 111 E HA -0.178 4.162 4.350 -0.018 0.000 0.192 111 E C 2.083 178.625 176.600 -0.097 0.000 0.991 111 E CA 0.885 57.226 56.400 -0.099 0.000 0.799 111 E CB 0.091 29.731 29.700 -0.100 0.000 0.748 111 E HN 0.038 nan 8.360 nan 0.000 0.449 112 K N 0.435 120.768 120.400 -0.111 0.000 2.211 112 K HA -0.064 4.245 4.320 -0.018 0.000 0.203 112 K C 2.202 178.739 176.600 -0.106 0.000 1.050 112 K CA 0.667 56.887 56.287 -0.111 0.000 0.945 112 K CB -0.411 32.019 32.500 -0.118 0.000 0.732 112 K HN -0.001 nan 8.250 nan 0.000 0.451 113 S N 0.577 116.212 115.700 -0.109 0.000 2.387 113 S HA -0.065 4.394 4.470 -0.018 0.000 0.226 113 S C 2.055 176.619 174.600 -0.061 0.000 1.026 113 S CA 0.795 58.945 58.200 -0.083 0.000 0.972 113 S CB -0.051 63.084 63.200 -0.107 0.000 0.814 113 S HN 0.009 nan 8.310 nan 0.000 0.477 114 V N 2.129 122.003 119.914 -0.066 0.000 2.244 114 V HA -0.111 3.998 4.120 -0.018 0.000 0.244 114 V C 2.498 178.564 176.094 -0.046 0.000 1.042 114 V CA 1.915 64.184 62.300 -0.050 0.000 1.006 114 V CB -0.702 31.090 31.823 -0.051 0.000 0.641 114 V HN 0.478 nan 8.190 nan 0.000 0.446 115 L N -0.554 120.636 121.223 -0.055 0.000 2.013 115 L HA -0.262 4.067 4.340 -0.018 0.000 0.212 115 L C 2.812 179.652 176.870 -0.050 0.000 1.073 115 L CA 1.845 56.653 54.840 -0.053 0.000 0.753 115 L CB -0.582 41.439 42.059 -0.063 0.000 0.890 115 L HN 0.271 nan 8.230 nan 0.000 0.432 116 R N -0.725 119.740 120.500 -0.059 0.000 2.127 116 R HA -0.179 4.151 4.340 -0.018 0.000 0.238 116 R C 2.383 178.667 176.300 -0.026 0.000 1.134 116 R CA 1.203 57.273 56.100 -0.051 0.000 0.975 116 R CB -0.211 30.057 30.300 -0.054 0.000 0.865 116 R HN 0.367 nan 8.270 nan 0.000 0.447 117 R N 0.087 120.574 120.500 -0.022 0.000 2.093 117 R HA -0.059 4.270 4.340 -0.018 0.000 0.224 117 R C 2.226 178.518 176.300 -0.014 0.000 1.101 117 R CA 0.637 56.730 56.100 -0.012 0.000 0.979 117 R CB -0.174 30.120 30.300 -0.011 0.000 0.877 117 R HN 0.083 nan 8.270 nan 0.000 0.441 118 L N 1.204 122.415 121.223 -0.020 0.000 1.976 118 L HA -0.152 4.177 4.340 -0.018 0.000 0.209 118 L C 2.018 178.878 176.870 -0.017 0.000 1.071 118 L CA 1.686 56.515 54.840 -0.019 0.000 0.746 118 L CB -0.402 41.644 42.059 -0.023 0.000 0.890 118 L HN 0.134 nan 8.230 nan 0.000 0.432 119 I N -0.800 119.756 120.570 -0.023 0.000 2.300 119 I HA -0.383 3.776 4.170 -0.018 0.000 0.252 119 I C 2.741 178.850 176.117 -0.014 0.000 1.119 119 I CA 1.444 62.730 61.300 -0.022 0.000 1.384 119 I CB -0.249 37.731 38.000 -0.033 0.000 1.062 119 I HN 0.342 nan 8.210 nan 0.000 0.426 120 R N 0.174 120.668 120.500 -0.010 0.000 2.052 120 R HA -0.114 4.215 4.340 -0.018 0.000 0.224 120 R C 2.417 178.717 176.300 0.001 0.000 1.149 120 R CA 1.920 58.018 56.100 -0.003 0.000 0.962 120 R CB -0.327 29.973 30.300 0.001 0.000 0.856 120 R HN 0.398 nan 8.270 nan 0.000 0.433 121 T N -1.026 113.528 114.554 -0.001 0.000 2.929 121 T HA -0.035 4.304 4.350 -0.018 0.000 0.271 121 T C 1.854 176.556 174.700 0.004 0.000 1.085 121 T CA 1.018 63.119 62.100 0.002 0.000 1.125 121 T CB -0.180 68.688 68.868 -0.001 0.000 0.874 121 T HN 0.305 nan 8.240 nan 0.000 0.494 122 A N 1.953 124.774 122.820 0.002 0.000 1.872 122 A HA 0.019 4.328 4.320 -0.018 0.000 0.214 122 A C 2.615 180.207 177.584 0.013 0.000 1.187 122 A CA 1.694 53.734 52.037 0.006 0.000 0.614 122 A CB -1.281 17.719 19.000 0.001 0.000 0.826 122 A HN 0.500 nan 8.150 nan 0.000 0.442 123 T N -0.352 114.208 114.554 0.009 0.000 2.881 123 T HA -0.103 4.236 4.350 -0.018 0.000 0.270 123 T C 2.122 176.834 174.700 0.019 0.000 1.068 123 T CA 1.565 63.672 62.100 0.012 0.000 1.131 123 T CB -0.233 68.636 68.868 0.001 0.000 0.871 123 T HN 0.473 nan 8.240 nan 0.000 0.479 124 S N 0.319 116.029 115.700 0.017 0.000 2.428 124 S HA 0.069 4.528 4.470 -0.018 0.000 0.230 124 S C 1.938 176.556 174.600 0.030 0.000 1.014 124 S CA 0.391 58.603 58.200 0.020 0.000 0.957 124 S CB -0.368 62.840 63.200 0.014 0.000 0.784 124 S HN 0.468 nan 8.310 nan 0.000 0.499 125 I N 1.284 121.871 120.570 0.029 0.000 2.233 125 I HA -0.054 4.105 4.170 -0.018 0.000 0.243 125 I C 2.810 178.962 176.117 0.058 0.000 1.093 125 I CA 0.936 62.255 61.300 0.032 0.000 1.380 125 I CB -0.567 37.445 38.000 0.019 0.000 1.067 125 I HN 0.351 nan 8.210 nan 0.000 0.413 126 A N 0.392 123.258 122.820 0.077 0.000 1.865 126 A HA -0.325 3.984 4.320 -0.018 0.000 0.217 126 A C 2.224 179.945 177.584 0.227 0.000 1.191 126 A CA 2.134 54.261 52.037 0.150 0.000 0.623 126 A CB -0.822 18.255 19.000 0.128 0.000 0.826 126 A HN 0.407 nan 8.150 nan 0.000 0.444 127 Q N 0.059 119.935 119.800 0.127 0.000 2.248 127 Q HA -0.223 4.106 4.340 -0.018 0.000 0.208 127 Q C 1.206 177.294 176.000 0.148 0.000 0.984 127 Q CA 2.350 58.218 55.803 0.107 0.000 0.875 127 Q CB -0.541 28.220 28.738 0.039 0.000 0.910 127 Q HN 0.690 nan 8.270 nan 0.000 0.433 128 D N -1.620 118.848 120.400 0.114 0.000 2.162 128 D HA 0.017 4.646 4.640 -0.018 0.000 0.203 128 D C 1.414 177.758 176.300 0.074 0.000 0.967 128 D CA 1.269 55.317 54.000 0.079 0.000 0.840 128 D CB -0.442 40.382 40.800 0.040 0.000 0.972 128 D HN 0.445 nan 8.370 nan 0.000 0.482 129 G N -1.221 107.619 108.800 0.068 0.000 2.653 129 G HA2 -0.198 3.751 3.960 -0.018 0.000 0.212 129 G HA3 -0.198 3.751 3.960 -0.018 0.000 0.212 129 G C 0.483 175.218 174.900 -0.275 0.000 1.138 129 G CA 0.561 45.596 45.100 -0.107 0.000 0.782 129 G HN 0.310 nan 8.290 nan 0.000 0.535 130 Y N -0.916 119.382 120.300 -0.003 0.000 2.423 130 Y HA 0.123 4.662 4.550 -0.018 0.000 0.257 130 Y C 2.661 178.560 175.900 -0.002 0.000 1.087 130 Y CA 0.637 58.736 58.100 -0.002 0.000 1.258 130 Y CB 0.248 38.707 38.460 -0.002 0.000 1.237 130 Y HN 0.192 nan 8.280 nan 0.000 0.517 131 T N -1.910 112.728 114.554 0.140 0.000 3.037 131 T HA 0.301 4.640 4.350 -0.018 0.000 0.251 131 T C 0.734 175.458 174.700 0.041 0.000 1.079 131 T CA -0.022 62.125 62.100 0.077 0.000 1.067 131 T CB 0.173 69.079 68.868 0.063 0.000 0.948 131 T HN -0.032 nan 8.240 nan 0.000 0.496 132 R N 0.026 120.542 120.500 0.026 0.000 2.902 132 R HA 0.729 5.058 4.340 -0.018 0.000 0.258 132 R C 0.051 176.342 176.300 -0.016 0.000 1.071 132 R CA -0.677 55.425 56.100 0.004 0.000 1.024 132 R CB 1.378 31.678 30.300 -0.000 0.000 1.184 132 R HN 0.133 nan 8.270 nan 0.000 0.492 133 E N -0.794 119.394 120.200 -0.019 0.000 1.947 133 E HA -0.028 4.311 4.350 -0.018 0.000 0.185 133 E C -0.766 175.820 176.600 -0.023 0.000 0.897 133 E CA 0.177 56.559 56.400 -0.030 0.000 1.263 133 E CB 0.521 30.203 29.700 -0.030 0.000 3.058 133 E HN 0.693 nan 8.360 nan 0.000 0.782 134 D N -0.745 119.646 120.400 -0.015 0.000 2.309 134 D HA -0.136 4.494 4.640 -0.018 0.000 0.250 134 D C 0.934 177.229 176.300 -0.009 0.000 0.813 134 D CA 2.081 56.076 54.000 -0.009 0.000 1.614 134 D CB -0.645 40.152 40.800 -0.006 0.000 1.373 134 D HN 0.217 nan 8.370 nan 0.000 0.708 135 E N -0.661 119.531 120.200 -0.012 0.000 3.293 135 E HA 0.202 4.541 4.350 -0.018 0.000 0.218 135 E C 1.436 178.027 176.600 -0.014 0.000 1.112 135 E CA 0.284 56.677 56.400 -0.011 0.000 1.642 135 E CB 1.497 31.192 29.700 -0.009 0.000 1.630 135 E HN 0.159 nan 8.360 nan 0.000 0.820 136 I N 1.337 121.895 120.570 -0.019 0.000 4.793 136 I HA -0.485 3.675 4.170 -0.018 0.000 0.044 136 I C 1.174 177.281 176.117 -0.017 0.000 0.631 136 I CA 2.291 63.578 61.300 -0.022 0.000 0.536 136 I CB -2.159 35.827 38.000 -0.024 0.000 0.530 136 I HN 0.202 nan 8.210 nan 0.000 0.155 137 D N 1.294 121.685 120.400 -0.014 0.000 2.393 137 D HA -0.005 4.624 4.640 -0.018 0.000 0.220 137 D C 1.992 178.285 176.300 -0.012 0.000 0.974 137 D CA 1.335 55.328 54.000 -0.012 0.000 0.931 137 D CB 0.047 40.842 40.800 -0.008 0.000 0.889 137 D HN 0.521 nan 8.370 nan 0.000 0.512 138 V N -0.192 119.714 119.914 -0.012 0.000 2.806 138 V HA 0.026 4.135 4.120 -0.018 0.000 0.239 138 V C 2.406 178.493 176.094 -0.012 0.000 1.113 138 V CA 0.013 62.306 62.300 -0.012 0.000 1.137 138 V CB -0.096 31.721 31.823 -0.010 0.000 0.865 138 V HN 0.097 nan 8.190 nan 0.000 0.482 139 L N -0.109 121.107 121.223 -0.012 0.000 2.127 139 L HA -0.122 4.208 4.340 -0.018 0.000 0.211 139 L C 2.202 179.064 176.870 -0.013 0.000 1.089 139 L CA 1.607 56.440 54.840 -0.012 0.000 0.757 139 L CB -0.054 41.996 42.059 -0.015 0.000 0.899 139 L HN 0.327 nan 8.230 nan 0.000 0.434 140 L N -0.875 120.339 121.223 -0.016 0.000 2.610 140 L HA -0.153 4.176 4.340 -0.018 0.000 0.232 140 L C 1.129 177.990 176.870 -0.016 0.000 1.149 140 L CA 0.641 55.471 54.840 -0.016 0.000 0.872 140 L CB -0.076 41.973 42.059 -0.017 0.000 0.992 140 L HN 0.304 nan 8.230 nan 0.000 0.447 141 D N -0.768 119.622 120.400 -0.016 0.000 2.566 141 D HA -0.124 4.505 4.640 -0.018 0.000 0.253 141 D C 1.457 177.748 176.300 -0.016 0.000 0.992 141 D CA 0.680 54.669 54.000 -0.019 0.000 0.940 141 D CB 0.168 40.955 40.800 -0.022 0.000 1.095 141 D HN 0.366 nan 8.370 nan 0.000 0.480 142 E N 0.425 120.618 120.200 -0.013 0.000 2.405 142 E HA 0.127 4.466 4.350 -0.018 0.000 0.194 142 E C 0.948 177.544 176.600 -0.007 0.000 1.149 142 E CA 0.221 56.616 56.400 -0.009 0.000 0.933 142 E CB 0.205 29.902 29.700 -0.006 0.000 1.028 142 E HN 0.201 nan 8.360 nan 0.000 0.487 143 A N 0.752 123.567 122.820 -0.009 0.000 1.984 143 A HA 0.026 4.335 4.320 -0.018 0.000 0.203 143 A C 1.574 179.152 177.584 -0.010 0.000 1.292 143 A CA 0.439 52.471 52.037 -0.008 0.000 0.782 143 A CB 0.122 19.117 19.000 -0.008 0.000 0.924 143 A HN 0.112 nan 8.150 nan 0.000 0.475 144 D N 0.211 120.603 120.400 -0.013 0.000 2.088 144 D HA -0.182 4.447 4.640 -0.018 0.000 0.196 144 D C 2.061 178.352 176.300 -0.015 0.000 0.983 144 D CA 1.652 55.643 54.000 -0.015 0.000 0.846 144 D CB -0.437 40.352 40.800 -0.020 0.000 0.992 144 D HN 0.418 nan 8.370 nan 0.000 0.448 145 R N 1.040 121.530 120.500 -0.017 0.000 2.159 145 R HA -0.226 4.103 4.340 -0.018 0.000 0.252 145 R C 1.936 178.229 176.300 -0.011 0.000 1.144 145 R CA 1.908 57.999 56.100 -0.015 0.000 0.961 145 R CB -0.054 30.236 30.300 -0.017 0.000 0.877 145 R HN 0.101 nan 8.270 nan 0.000 0.444 146 K N -0.317 120.078 120.400 -0.009 0.000 2.155 146 K HA -0.040 4.269 4.320 -0.018 0.000 0.203 146 K C 1.843 178.439 176.600 -0.006 0.000 1.052 146 K CA 0.704 56.987 56.287 -0.006 0.000 0.948 146 K CB 0.091 32.589 32.500 -0.003 0.000 0.728 146 K HN 0.286 nan 8.250 nan 0.000 0.448 147 I N 1.059 121.624 120.570 -0.008 0.000 3.578 147 I HA -0.041 4.118 4.170 -0.018 0.000 0.295 147 I C 1.104 177.215 176.117 -0.011 0.000 1.280 147 I CA 0.660 61.955 61.300 -0.009 0.000 1.347 147 I CB -0.143 37.852 38.000 -0.009 0.000 1.051 147 I HN 0.152 nan 8.210 nan 0.000 0.460 148 M N 0.748 120.341 119.600 -0.011 0.000 2.752 148 M HA 0.150 4.619 4.480 -0.018 0.000 0.216 148 M C -0.030 176.264 176.300 -0.010 0.000 1.261 148 M CA 0.606 55.899 55.300 -0.012 0.000 1.020 148 M CB -0.820 31.772 32.600 -0.014 0.000 1.686 148 M HN 0.152 nan 8.290 nan 0.000 0.447 184 T N 2.083 116.631 114.554 -0.010 0.000 3.023 184 T HA 0.174 4.513 4.350 -0.018 0.000 0.266 184 T C 1.058 175.761 174.700 0.005 0.000 1.093 184 T CA 1.659 63.759 62.100 -0.001 0.000 1.129 184 T CB 0.171 69.041 68.868 0.004 0.000 0.899 184 T HN 0.743 nan 8.240 nan 0.000 0.491 185 G N 0.971 109.774 108.800 0.005 0.000 3.134 185 G HA2 0.510 4.459 3.960 -0.018 0.000 0.158 185 G HA3 0.510 4.459 3.960 -0.018 0.000 0.158 185 G C -0.586 174.322 174.900 0.014 0.000 1.334 185 G CA -0.630 44.483 45.100 0.022 0.000 1.001 185 G HN 0.282 nan 8.290 nan 0.000 0.600 186 I N 2.866 123.457 120.570 0.036 0.000 2.312 186 I HA 0.272 4.431 4.170 -0.018 0.000 0.291 186 I C -2.077 174.022 176.117 -0.031 0.000 1.031 186 I CA -2.730 58.585 61.300 0.026 0.000 1.293 186 I CB 0.734 38.781 38.000 0.077 0.000 1.403 186 I HN 0.146 nan 8.210 nan 0.000 0.484 187 P HA 0.133 nan 4.420 nan 0.000 0.271 187 P C 0.475 177.692 177.300 -0.137 0.000 1.216 187 P CA 0.002 63.036 63.100 -0.109 0.000 0.771 187 P CB 0.831 32.480 31.700 -0.085 0.000 0.864 188 T N 1.062 115.489 114.554 -0.211 0.000 3.035 188 T HA 0.159 4.498 4.350 -0.018 0.000 0.259 188 T C 1.425 175.913 174.700 -0.353 0.000 1.078 188 T CA 0.984 62.952 62.100 -0.220 0.000 1.132 188 T CB -0.433 68.290 68.868 -0.243 0.000 0.900 188 T HN 0.708 nan 8.240 nan 0.000 0.480 189 G N 1.239 109.835 108.800 -0.339 0.000 2.194 189 G HA2 -0.206 3.743 3.960 -0.018 0.000 0.236 189 G HA3 -0.206 3.743 3.960 -0.018 0.000 0.236 189 G C 0.068 174.637 174.900 -0.552 0.000 0.987 189 G CA -0.518 44.303 45.100 -0.465 0.000 0.635 189 G HN 0.546 nan 8.290 nan 0.000 0.520 190 F N 2.369 122.298 119.950 -0.034 0.000 2.311 190 F HA 0.382 4.898 4.527 -0.018 0.000 0.371 190 F C 1.945 177.736 175.800 -0.014 0.000 1.083 190 F CA -0.101 57.901 58.000 0.003 0.000 1.113 190 F CB 1.156 40.180 39.000 0.040 0.000 1.349 190 F HN 0.136 nan 8.300 nan 0.000 0.470 191 T N -1.997 112.635 114.554 0.130 0.000 2.680 191 T HA -0.332 4.007 4.350 -0.018 0.000 0.268 191 T C 1.583 176.321 174.700 0.064 0.000 1.033 191 T CA 2.122 64.260 62.100 0.063 0.000 1.152 191 T CB -0.232 68.667 68.868 0.052 0.000 0.859 191 T HN 0.610 nan 8.240 nan 0.000 0.452 192 E N 0.027 120.286 120.200 0.098 0.000 2.152 192 E HA 0.049 4.388 4.350 -0.018 0.000 0.192 192 E C 2.010 178.645 176.600 0.058 0.000 0.983 192 E CA 0.468 56.910 56.400 0.070 0.000 0.818 192 E CB -0.143 29.601 29.700 0.073 0.000 0.758 192 E HN 0.416 nan 8.360 nan 0.000 0.467 193 L N 1.072 122.346 121.223 0.085 0.000 2.109 193 L HA -0.116 4.213 4.340 -0.018 0.000 0.207 193 L C 1.330 178.178 176.870 -0.038 0.000 1.086 193 L CA 1.738 56.608 54.840 0.049 0.000 0.760 193 L CB -0.164 41.964 42.059 0.115 0.000 0.910 193 L HN 0.005 nan 8.230 nan 0.000 0.437 194 D N -0.567 119.803 120.400 -0.051 0.000 2.144 194 D HA -0.169 4.460 4.640 -0.018 0.000 0.199 194 D C 2.268 178.536 176.300 -0.054 0.000 0.984 194 D CA 0.854 54.794 54.000 -0.098 0.000 0.834 194 D CB -0.113 40.636 40.800 -0.085 0.000 0.955 194 D HN 0.263 nan 8.370 nan 0.000 0.465 195 R N -0.163 120.326 120.500 -0.019 0.000 2.115 195 R HA -0.150 4.180 4.340 -0.018 0.000 0.239 195 R C 2.357 178.653 176.300 -0.006 0.000 1.133 195 R CA 1.492 57.588 56.100 -0.007 0.000 0.935 195 R CB -0.206 30.098 30.300 0.008 0.000 0.853 195 R HN 0.244 nan 8.270 nan 0.000 0.433 196 M N -0.893 118.706 119.600 -0.002 0.000 2.156 196 M HA -0.110 4.359 4.480 -0.018 0.000 0.264 196 M C 2.351 178.655 176.300 0.007 0.000 1.067 196 M CA 2.051 57.356 55.300 0.008 0.000 1.131 196 M CB -0.230 32.382 32.600 0.019 0.000 1.368 196 M HN 0.339 nan 8.290 nan 0.000 0.416 197 T N -3.225 111.321 114.554 -0.013 0.000 2.866 197 T HA 0.091 4.430 4.350 -0.018 0.000 0.250 197 T C 1.032 175.724 174.700 -0.013 0.000 1.033 197 T CA 0.865 62.965 62.100 -0.001 0.000 1.145 197 T CB -0.024 68.814 68.868 -0.050 0.000 0.866 197 T HN 0.350 nan 8.240 nan 0.000 0.434 198 S N 0.077 115.742 115.700 -0.058 0.000 3.239 198 S HA -0.036 4.423 4.470 -0.018 0.000 0.274 198 S C 0.729 175.303 174.600 -0.042 0.000 1.320 198 S CA 0.173 58.348 58.200 -0.041 0.000 0.848 198 S CB -1.716 61.477 63.200 -0.011 0.000 1.075 198 S HN 1.064 nan 8.310 nan 0.000 0.699 199 G N 0.313 109.065 108.800 -0.081 0.000 3.374 199 G HA2 0.624 4.573 3.960 -0.018 0.000 0.200 199 G HA3 0.624 4.573 3.960 -0.018 0.000 0.200 199 G C -0.350 174.488 174.900 -0.103 0.000 1.801 199 G CA -0.467 44.507 45.100 -0.209 0.000 0.842 199 G HN 0.231 nan 8.290 nan 0.000 0.688 200 F N 2.124 122.087 119.950 0.021 0.000 2.472 200 F HA 0.419 4.935 4.527 -0.018 0.000 0.364 200 F C 0.868 176.675 175.800 0.011 0.000 1.090 200 F CA -0.517 57.494 58.000 0.018 0.000 1.188 200 F CB 0.590 39.602 39.000 0.020 0.000 1.105 200 F HN 0.149 nan 8.300 nan 0.000 0.536 201 Q N 2.740 122.662 119.800 0.204 0.000 2.248 201 Q HA 0.499 4.829 4.340 -0.018 0.000 0.263 201 Q C -0.201 175.846 176.000 0.079 0.000 1.007 201 Q CA -1.240 54.627 55.803 0.107 0.000 0.877 201 Q CB 2.077 30.860 28.738 0.075 0.000 1.315 201 Q HN 0.516 nan 8.270 nan 0.000 0.454 202 R N 0.438 120.971 120.500 0.054 0.000 2.640 202 R HA 0.018 4.347 4.340 -0.018 0.000 0.270 202 R C 0.192 176.508 176.300 0.027 0.000 1.024 202 R CA 0.582 56.704 56.100 0.037 0.000 1.085 202 R CB 0.195 30.512 30.300 0.027 0.000 0.963 202 R HN 0.845 nan 8.270 nan 0.000 0.426 203 S N -0.546 115.164 115.700 0.018 0.000 2.857 203 S HA -0.131 4.328 4.470 -0.018 0.000 0.268 203 S C -0.461 174.143 174.600 0.006 0.000 1.297 203 S CA 1.395 59.601 58.200 0.009 0.000 1.280 203 S CB -0.855 62.350 63.200 0.009 0.000 1.562 203 S HN 0.730 nan 8.310 nan 0.000 0.661 204 D N 1.118 121.525 120.400 0.010 0.000 2.264 204 D HA 0.512 5.141 4.640 -0.018 0.000 0.250 204 D C -0.209 176.076 176.300 -0.025 0.000 1.113 204 D CA -0.357 53.644 54.000 0.002 0.000 0.871 204 D CB 1.034 41.848 40.800 0.024 0.000 1.167 204 D HN 0.246 nan 8.370 nan 0.000 0.447 205 L N 4.019 125.221 121.223 -0.034 0.000 2.261 205 L HA 0.391 4.720 4.340 -0.018 0.000 0.289 205 L C -0.921 175.903 176.870 -0.078 0.000 1.059 205 L CA -0.137 54.671 54.840 -0.053 0.000 0.816 205 L CB 0.137 42.171 42.059 -0.042 0.000 1.191 205 L HN 0.266 nan 8.230 nan 0.000 0.431 206 I N 6.247 126.741 120.570 -0.126 0.000 2.336 206 I HA 0.369 4.528 4.170 -0.018 0.000 0.292 206 I C -0.379 175.650 176.117 -0.146 0.000 0.991 206 I CA -0.238 60.955 61.300 -0.177 0.000 1.227 206 I CB 1.442 39.218 38.000 -0.373 0.000 1.366 206 I HN 0.494 nan 8.210 nan 0.000 0.466 207 I N 6.793 127.286 120.570 -0.129 0.000 2.382 207 I HA 0.284 4.443 4.170 -0.018 0.000 0.285 207 I C -0.739 175.302 176.117 -0.126 0.000 1.007 207 I CA -0.487 60.751 61.300 -0.104 0.000 1.142 207 I CB 1.675 39.622 38.000 -0.089 0.000 1.289 207 I HN 0.208 nan 8.210 nan 0.000 0.453 208 V N 6.696 126.572 119.914 -0.063 0.000 2.293 208 V HA 0.620 4.729 4.120 -0.018 0.000 0.275 208 V C 0.359 176.451 176.094 -0.003 0.000 1.021 208 V CA -0.490 61.780 62.300 -0.049 0.000 0.815 208 V CB 1.099 32.952 31.823 0.050 0.000 1.025 208 V HN 0.753 nan 8.190 nan 0.000 0.448 209 A N 4.312 127.140 122.820 0.013 0.000 2.312 209 A HA 0.992 5.301 4.320 -0.018 0.000 0.326 209 A C 0.038 177.718 177.584 0.159 0.000 1.172 209 A CA -0.068 52.048 52.037 0.131 0.000 0.821 209 A CB 1.373 20.532 19.000 0.264 0.000 1.166 209 A HN 1.419 nan 8.150 nan 0.000 0.493 210 A N 2.189 125.053 122.820 0.073 0.000 2.589 210 A HA 0.667 4.976 4.320 -0.018 0.000 0.296 210 A C -0.279 177.291 177.584 -0.023 0.000 1.062 210 A CA -0.790 51.262 52.037 0.025 0.000 0.686 210 A CB 0.905 19.894 19.000 -0.018 0.000 1.282 210 A HN 0.871 nan 8.150 nan 0.000 0.404 211 R N 0.920 121.401 120.500 -0.031 0.000 2.738 211 R HA 0.337 4.666 4.340 -0.018 0.000 0.268 211 R C -2.373 173.883 176.300 -0.073 0.000 1.062 211 R CA -1.110 54.958 56.100 -0.053 0.000 1.158 211 R CB -0.058 30.217 30.300 -0.042 0.000 1.046 211 R HN 0.421 nan 8.270 nan 0.000 0.493 212 P HA -0.022 nan 4.420 nan 0.000 0.266 212 P C -0.254 177.005 177.300 -0.067 0.000 1.195 212 P CA 0.572 63.619 63.100 -0.087 0.000 0.768 212 P CB 0.802 32.454 31.700 -0.081 0.000 0.838 213 S N -0.620 115.044 115.700 -0.060 0.000 2.319 213 S HA -0.164 4.295 4.470 -0.018 0.000 0.253 213 S C 1.176 175.716 174.600 -0.100 0.000 1.235 213 S CA 1.048 59.212 58.200 -0.059 0.000 1.388 213 S CB -1.871 61.298 63.200 -0.050 0.000 1.723 213 S HN 0.322 nan 8.310 nan 0.000 0.611 214 V N 0.591 120.441 119.914 -0.106 0.000 2.548 214 V HA 0.253 4.362 4.120 -0.018 0.000 0.249 214 V C 1.817 177.796 176.094 -0.191 0.000 1.055 214 V CA 1.813 64.025 62.300 -0.146 0.000 1.065 214 V CB -0.539 31.221 31.823 -0.106 0.000 0.681 214 V HN 1.446 nan 8.190 nan 0.000 0.462 215 G N 0.727 109.468 108.800 -0.099 0.000 2.327 215 G HA2 -0.173 3.776 3.960 -0.018 0.000 0.159 215 G HA3 -0.173 3.776 3.960 -0.018 0.000 0.159 215 G C 0.636 175.638 174.900 0.171 0.000 1.056 215 G CA 0.314 45.406 45.100 -0.012 0.000 0.751 215 G HN 0.532 nan 8.290 nan 0.000 0.488 216 K N -1.093 119.362 120.400 0.093 0.000 2.103 216 K HA -0.031 4.279 4.320 -0.018 0.000 0.204 216 K C 2.070 178.808 176.600 0.230 0.000 1.052 216 K CA 1.754 58.117 56.287 0.127 0.000 0.945 216 K CB -0.443 32.092 32.500 0.058 0.000 0.722 216 K HN 0.203 nan 8.250 nan 0.000 0.443 217 T N 1.658 116.330 114.554 0.197 0.000 2.674 217 T HA -0.108 4.231 4.350 -0.018 0.000 0.265 217 T C 2.258 177.115 174.700 0.261 0.000 1.039 217 T CA 1.556 63.780 62.100 0.207 0.000 1.150 217 T CB -0.421 68.550 68.868 0.172 0.000 0.864 217 T HN 0.456 nan 8.240 nan 0.000 0.427 218 A N 1.105 124.131 122.820 0.344 0.000 1.908 218 A HA -0.045 4.264 4.320 -0.018 0.000 0.218 218 A C 2.040 179.974 177.584 0.584 0.000 1.181 218 A CA 1.454 53.772 52.037 0.467 0.000 0.627 218 A CB -1.027 18.330 19.000 0.595 0.000 0.818 218 A HN 0.461 nan 8.150 nan 0.000 0.445 219 F N 1.006 121.191 119.950 0.393 0.000 2.102 219 F HA -0.083 4.433 4.527 -0.018 0.000 0.298 219 F C 2.539 178.405 175.800 0.110 0.000 1.105 219 F CA 1.235 59.230 58.000 -0.008 0.000 1.239 219 F CB -0.583 38.168 39.000 -0.416 0.000 0.991 219 F HN 0.256 nan 8.300 nan 0.000 0.474 220 A N 0.912 123.805 122.820 0.121 0.000 1.865 220 A HA -0.181 4.128 4.320 -0.018 0.000 0.217 220 A C 2.352 179.954 177.584 0.029 0.000 1.191 220 A CA 1.993 54.048 52.037 0.031 0.000 0.623 220 A CB -1.321 17.753 19.000 0.123 0.000 0.826 220 A HN 0.504 nan 8.150 nan 0.000 0.444 221 L N -0.442 120.845 121.223 0.107 0.000 2.042 221 L HA -0.253 4.076 4.340 -0.018 0.000 0.210 221 L C 2.402 179.330 176.870 0.096 0.000 1.076 221 L CA 1.780 56.683 54.840 0.105 0.000 0.749 221 L CB -0.818 41.324 42.059 0.138 0.000 0.893 221 L HN 0.545 nan 8.230 nan 0.000 0.432 222 N N 0.091 118.884 118.700 0.154 0.000 2.166 222 N HA -0.161 4.568 4.740 -0.018 0.000 0.186 222 N C 1.939 177.479 175.510 0.050 0.000 1.019 222 N CA 1.058 54.219 53.050 0.184 0.000 0.856 222 N CB -0.010 38.754 38.487 0.461 0.000 0.993 222 N HN 0.308 nan 8.380 nan 0.000 0.426 223 I N 1.353 121.920 120.570 -0.005 0.000 2.163 223 I HA -0.224 3.935 4.170 -0.018 0.000 0.240 223 I C 2.599 178.706 176.117 -0.018 0.000 1.081 223 I CA 0.811 62.087 61.300 -0.039 0.000 1.353 223 I CB -0.453 37.524 38.000 -0.038 0.000 1.054 223 I HN 0.098 nan 8.210 nan 0.000 0.407 224 A N 0.021 122.843 122.820 0.004 0.000 1.948 224 A HA -0.315 3.994 4.320 -0.018 0.000 0.220 224 A C 2.308 179.891 177.584 -0.003 0.000 1.177 224 A CA 2.087 54.132 52.037 0.014 0.000 0.636 224 A CB -0.766 18.249 19.000 0.026 0.000 0.815 224 A HN 0.537 nan 8.150 nan 0.000 0.449 225 Q N -0.501 119.295 119.800 -0.007 0.000 2.049 225 Q HA -0.173 4.157 4.340 -0.018 0.000 0.198 225 Q C 1.891 177.860 176.000 -0.051 0.000 0.971 225 Q CA 1.693 57.484 55.803 -0.021 0.000 0.833 225 Q CB -0.185 28.552 28.738 -0.002 0.000 0.896 225 Q HN 0.839 nan 8.270 nan 0.000 0.434 226 N N -0.877 117.771 118.700 -0.087 0.000 2.223 226 N HA -0.149 4.580 4.740 -0.018 0.000 0.185 226 N C 1.612 177.063 175.510 -0.099 0.000 1.016 226 N CA 1.081 54.050 53.050 -0.136 0.000 0.863 226 N CB 0.189 38.515 38.487 -0.269 0.000 0.983 226 N HN 0.036 nan 8.380 nan 0.000 0.429 227 V N 0.599 120.476 119.914 -0.063 0.000 2.407 227 V HA -0.064 4.045 4.120 -0.018 0.000 0.245 227 V C 2.174 178.254 176.094 -0.023 0.000 1.041 227 V CA 1.669 63.950 62.300 -0.032 0.000 1.040 227 V CB -0.527 31.299 31.823 0.004 0.000 0.671 227 V HN 0.332 nan 8.190 nan 0.000 0.455 228 A N 0.556 123.363 122.820 -0.021 0.000 1.929 228 A HA -0.158 4.151 4.320 -0.018 0.000 0.216 228 A C 2.463 180.028 177.584 -0.031 0.000 1.176 228 A CA 2.198 54.224 52.037 -0.019 0.000 0.628 228 A CB -0.708 18.277 19.000 -0.024 0.000 0.816 228 A HN 0.606 nan 8.150 nan 0.000 0.444 229 T N -2.533 111.996 114.554 -0.042 0.000 2.894 229 T HA 0.037 4.376 4.350 -0.018 0.000 0.258 229 T C 1.894 176.567 174.700 -0.044 0.000 1.043 229 T CA 1.309 63.382 62.100 -0.045 0.000 1.141 229 T CB -0.144 68.694 68.868 -0.050 0.000 0.873 229 T HN 0.409 nan 8.240 nan 0.000 0.449 230 K N 0.481 120.850 120.400 -0.052 0.000 2.021 230 K HA 0.139 4.448 4.320 -0.018 0.000 0.205 230 K C 1.335 177.911 176.600 -0.039 0.000 1.047 230 K CA 0.808 57.064 56.287 -0.051 0.000 0.943 230 K CB -0.230 32.228 32.500 -0.069 0.000 0.725 230 K HN 0.251 nan 8.250 nan 0.000 0.439 231 T N 0.252 114.785 114.554 -0.035 0.000 2.918 231 T HA 0.084 4.423 4.350 -0.018 0.000 0.283 231 T C 0.533 175.226 174.700 -0.012 0.000 1.001 231 T CA -0.549 61.537 62.100 -0.023 0.000 1.041 231 T CB 0.977 69.833 68.868 -0.020 0.000 1.028 231 T HN 0.014 nan 8.240 nan 0.000 0.511 232 N N 1.704 120.401 118.700 -0.006 0.000 2.515 232 N HA 0.032 4.761 4.740 -0.018 0.000 0.191 232 N C 0.001 175.520 175.510 0.014 0.000 1.182 232 N CA 0.164 53.215 53.050 0.002 0.000 0.879 232 N CB -0.036 38.452 38.487 0.002 0.000 0.984 232 N HN 0.531 nan 8.380 nan 0.000 0.453 233 E N -0.104 120.106 120.200 0.016 0.000 2.283 233 E HA 0.271 4.610 4.350 -0.018 0.000 0.271 233 E C -0.728 175.900 176.600 0.048 0.000 1.031 233 E CA -0.558 55.859 56.400 0.029 0.000 0.868 233 E CB 0.506 30.221 29.700 0.025 0.000 1.094 233 E HN 0.087 nan 8.360 nan 0.000 0.401 234 N N 1.220 119.962 118.700 0.070 0.000 2.479 234 N HA 0.276 5.005 4.740 -0.018 0.000 0.285 234 N C -1.294 174.280 175.510 0.107 0.000 1.075 234 N CA -0.335 52.791 53.050 0.126 0.000 0.967 234 N CB 1.522 40.113 38.487 0.174 0.000 1.137 234 N HN 0.092 nan 8.380 nan 0.000 0.472 235 V N 1.129 121.121 119.914 0.130 0.000 2.409 235 V HA 0.588 4.697 4.120 -0.018 0.000 0.291 235 V C -0.005 176.156 176.094 0.111 0.000 1.020 235 V CA -1.072 61.283 62.300 0.092 0.000 0.848 235 V CB 1.219 33.075 31.823 0.056 0.000 0.990 235 V HN 0.747 nan 8.190 nan 0.000 0.430 236 A N 6.835 129.694 122.820 0.066 0.000 2.260 236 A HA 0.836 5.146 4.320 -0.018 0.000 0.308 236 A C -0.509 177.047 177.584 -0.046 0.000 1.254 236 A CA -0.319 51.712 52.037 -0.011 0.000 0.874 236 A CB 0.147 19.114 19.000 -0.055 0.000 1.153 236 A HN 0.792 nan 8.150 nan 0.000 0.527 237 I N 2.227 122.719 120.570 -0.130 0.000 2.378 237 I HA 0.352 4.511 4.170 -0.018 0.000 0.291 237 I C -1.166 174.820 176.117 -0.217 0.000 0.992 237 I CA -0.236 61.024 61.300 -0.066 0.000 1.154 237 I CB 1.526 39.521 38.000 -0.008 0.000 1.315 237 I HN 0.551 nan 8.210 nan 0.000 0.448 238 F N 4.172 124.138 119.950 0.027 0.000 2.388 238 F HA 0.327 4.843 4.527 -0.018 0.000 0.358 238 F C 0.686 176.495 175.800 0.016 0.000 1.122 238 F CA -0.402 57.608 58.000 0.016 0.000 1.056 238 F CB 1.650 40.651 39.000 0.001 0.000 1.155 238 F HN 0.310 nan 8.300 nan 0.000 0.461 239 S N 5.172 120.959 115.700 0.145 0.000 2.532 239 S HA 0.434 4.893 4.470 -0.018 0.000 0.318 239 S C 0.803 175.451 174.600 0.081 0.000 1.083 239 S CA -0.612 57.650 58.200 0.104 0.000 1.131 239 S CB 0.194 63.437 63.200 0.072 0.000 0.973 239 S HN 0.700 nan 8.310 nan 0.000 0.468 240 L N 3.349 124.601 121.223 0.048 0.000 2.307 240 L HA 0.249 4.578 4.340 -0.018 0.000 0.211 240 L C 2.297 179.158 176.870 -0.016 0.000 1.099 240 L CA 0.563 55.399 54.840 -0.008 0.000 0.816 240 L CB -0.085 41.918 42.059 -0.094 0.000 0.952 240 L HN 0.591 nan 8.230 nan 0.000 0.455 241 E N -0.171 120.040 120.200 0.019 0.000 2.290 241 E HA 0.074 4.413 4.350 -0.018 0.000 0.197 241 E C 0.789 177.434 176.600 0.075 0.000 0.948 241 E CA -0.079 56.359 56.400 0.063 0.000 0.895 241 E CB 0.679 30.483 29.700 0.173 0.000 0.865 241 E HN 0.169 nan 8.360 nan 0.000 0.486 242 M N 1.475 121.122 119.600 0.077 0.000 2.364 242 M HA 0.229 4.698 4.480 -0.018 0.000 0.334 242 M C -0.315 176.015 176.300 0.051 0.000 1.107 242 M CA -0.557 54.785 55.300 0.069 0.000 0.988 242 M CB 1.612 34.262 32.600 0.083 0.000 1.673 242 M HN -0.034 nan 8.290 nan 0.000 0.441 243 S N 3.405 119.129 115.700 0.040 0.000 2.600 243 S HA 0.418 4.877 4.470 -0.018 0.000 0.265 243 S C 1.007 175.620 174.600 0.023 0.000 1.325 243 S CA -0.124 58.093 58.200 0.028 0.000 1.002 243 S CB 1.226 64.440 63.200 0.023 0.000 0.921 243 S HN 0.856 nan 8.310 nan 0.000 0.554 244 A N 1.389 124.217 122.820 0.013 0.000 1.865 244 A HA -0.159 4.151 4.320 -0.018 0.000 0.217 244 A C 2.345 179.929 177.584 -0.000 0.000 1.191 244 A CA 1.873 53.912 52.037 0.002 0.000 0.623 244 A CB -1.241 17.754 19.000 -0.008 0.000 0.826 244 A HN 0.934 nan 8.150 nan 0.000 0.444 245 Q N -1.253 118.547 119.800 -0.000 0.000 2.119 245 Q HA -0.207 4.122 4.340 -0.018 0.000 0.201 245 Q C 2.323 178.324 176.000 0.002 0.000 0.972 245 Q CA 1.424 57.225 55.803 -0.004 0.000 0.847 245 Q CB -0.165 28.570 28.738 -0.005 0.000 0.903 245 Q HN 0.823 nan 8.270 nan 0.000 0.433 246 Q N 0.571 120.378 119.800 0.012 0.000 2.234 246 Q HA -0.176 4.153 4.340 -0.018 0.000 0.206 246 Q C 1.987 178.003 176.000 0.027 0.000 0.980 246 Q CA 0.859 56.674 55.803 0.021 0.000 0.869 246 Q CB 0.042 28.798 28.738 0.030 0.000 0.912 246 Q HN 0.389 nan 8.270 nan 0.000 0.436 247 L N -0.770 120.468 121.223 0.026 0.000 2.068 247 L HA -0.109 4.220 4.340 -0.018 0.000 0.204 247 L C 2.139 179.021 176.870 0.021 0.000 1.076 247 L CA 0.659 55.519 54.840 0.034 0.000 0.753 247 L CB -0.144 41.934 42.059 0.033 0.000 0.910 247 L HN 0.018 nan 8.230 nan 0.000 0.439 248 V N 0.062 119.978 119.914 0.003 0.000 2.287 248 V HA -0.348 3.761 4.120 -0.018 0.000 0.248 248 V C 2.666 178.754 176.094 -0.011 0.000 1.053 248 V CA 1.969 64.262 62.300 -0.012 0.000 1.027 248 V CB -0.560 31.246 31.823 -0.028 0.000 0.646 248 V HN 0.443 nan 8.190 nan 0.000 0.447 249 M N -0.687 118.908 119.600 -0.009 0.000 2.195 249 M HA -0.197 4.273 4.480 -0.018 0.000 0.260 249 M C 2.296 178.598 176.300 0.004 0.000 1.066 249 M CA 1.811 57.104 55.300 -0.011 0.000 1.089 249 M CB -1.031 31.565 32.600 -0.007 0.000 1.377 249 M HN 0.388 nan 8.290 nan 0.000 0.411 250 R N 0.080 120.594 120.500 0.024 0.000 2.062 250 R HA -0.037 4.292 4.340 -0.018 0.000 0.226 250 R C 2.170 178.496 176.300 0.043 0.000 1.125 250 R CA 1.503 57.629 56.100 0.044 0.000 0.966 250 R CB -0.511 29.831 30.300 0.070 0.000 0.861 250 R HN 0.510 nan 8.270 nan 0.000 0.433 251 M N 0.011 119.632 119.600 0.034 0.000 2.374 251 M HA 0.002 4.471 4.480 -0.018 0.000 0.264 251 M C 1.872 178.173 176.300 0.002 0.000 1.067 251 M CA 1.519 56.835 55.300 0.027 0.000 1.103 251 M CB -0.372 32.241 32.600 0.022 0.000 1.402 251 M HN 0.010 nan 8.290 nan 0.000 0.444 252 L N 0.346 121.562 121.223 -0.012 0.000 2.056 252 L HA -0.146 4.183 4.340 -0.018 0.000 0.207 252 L C 2.664 179.521 176.870 -0.023 0.000 1.078 252 L CA 0.994 55.815 54.840 -0.033 0.000 0.749 252 L CB -0.548 41.478 42.059 -0.055 0.000 0.901 252 L HN 0.532 nan 8.230 nan 0.000 0.433 253 C N -0.374 118.928 119.300 0.003 0.000 2.436 253 C HA -0.170 4.279 4.460 -0.018 0.000 0.277 253 C C 3.117 178.137 174.990 0.049 0.000 1.241 253 C CA 0.731 59.774 59.018 0.042 0.000 1.721 253 C CB -1.137 26.639 27.740 0.060 0.000 2.043 253 C HN 0.628 nan 8.230 nan 0.000 0.472 254 A N 0.562 123.407 122.820 0.042 0.000 1.883 254 A HA -0.237 4.073 4.320 -0.018 0.000 0.217 254 A C 2.012 179.582 177.584 -0.024 0.000 1.186 254 A CA 2.341 54.397 52.037 0.031 0.000 0.624 254 A CB -0.656 18.380 19.000 0.059 0.000 0.822 254 A HN 0.605 nan 8.150 nan 0.000 0.444 255 E N -0.203 119.981 120.200 -0.027 0.000 2.007 255 E HA -0.062 4.277 4.350 -0.018 0.000 0.194 255 E C 1.801 178.356 176.600 -0.077 0.000 0.999 255 E CA 1.823 58.194 56.400 -0.048 0.000 0.811 255 E CB -0.720 28.954 29.700 -0.044 0.000 0.762 255 E HN 0.374 nan 8.360 nan 0.000 0.450 256 G N -1.205 107.549 108.800 -0.077 0.000 3.189 256 G HA2 -0.013 3.936 3.960 -0.018 0.000 0.225 256 G HA3 -0.013 3.936 3.960 -0.018 0.000 0.225 256 G C -0.246 174.578 174.900 -0.127 0.000 1.159 256 G CA 0.241 45.288 45.100 -0.089 0.000 0.763 256 G HN 0.263 nan 8.290 nan 0.000 0.549 257 N N -0.362 118.224 118.700 -0.191 0.000 2.780 257 N HA -0.133 4.596 4.740 -0.018 0.000 0.247 257 N C -0.308 175.181 175.510 -0.035 0.000 1.076 257 N CA 0.603 53.406 53.050 -0.411 0.000 0.688 257 N CB -1.473 36.656 38.487 -0.596 0.000 0.957 257 N HN 0.414 nan 8.380 nan 0.000 0.551 258 I N 0.444 121.094 120.570 0.133 0.000 2.353 258 I HA 0.141 4.300 4.170 -0.018 0.000 0.293 258 I C 0.998 177.266 176.117 0.251 0.000 0.992 258 I CA -0.782 60.621 61.300 0.172 0.000 1.268 258 I CB 1.085 39.113 38.000 0.047 0.000 1.387 258 I HN 0.024 nan 8.210 nan 0.000 0.478 259 N N 4.501 123.289 118.700 0.147 0.000 2.411 259 N HA 0.031 4.760 4.740 -0.018 0.000 0.265 259 N C 0.823 176.317 175.510 -0.027 0.000 1.266 259 N CA 0.470 53.495 53.050 -0.042 0.000 0.889 259 N CB 1.262 39.707 38.487 -0.071 0.000 1.069 259 N HN 0.745 nan 8.380 nan 0.000 0.476 260 A N 3.888 126.673 122.820 -0.058 0.000 1.883 260 A HA -0.222 4.088 4.320 -0.018 0.000 0.217 260 A C 1.901 179.470 177.584 -0.024 0.000 1.186 260 A CA 1.587 53.608 52.037 -0.027 0.000 0.624 260 A CB -0.716 18.266 19.000 -0.031 0.000 0.822 260 A HN 0.864 nan 8.150 nan 0.000 0.444 261 Q N -0.350 119.425 119.800 -0.040 0.000 2.224 261 Q HA -0.204 4.125 4.340 -0.018 0.000 0.203 261 Q C 2.070 178.064 176.000 -0.011 0.000 0.970 261 Q CA 1.369 57.157 55.803 -0.025 0.000 0.865 261 Q CB -0.206 28.511 28.738 -0.035 0.000 0.922 261 Q HN 0.761 nan 8.270 nan 0.000 0.445 262 N N 0.592 119.285 118.700 -0.012 0.000 2.104 262 N HA -0.180 4.549 4.740 -0.018 0.000 0.190 262 N C 1.749 177.273 175.510 0.023 0.000 1.024 262 N CA 1.230 54.286 53.050 0.011 0.000 0.853 262 N CB -0.236 38.262 38.487 0.017 0.000 1.008 262 N HN 0.325 nan 8.380 nan 0.000 0.424 263 L N 0.501 121.730 121.223 0.010 0.000 2.044 263 L HA -0.023 4.306 4.340 -0.018 0.000 0.205 263 L C 2.787 179.663 176.870 0.010 0.000 1.075 263 L CA 0.742 55.585 54.840 0.004 0.000 0.747 263 L CB -0.336 41.712 42.059 -0.019 0.000 0.903 263 L HN 0.132 nan 8.230 nan 0.000 0.435 264 R N -0.596 119.908 120.500 0.007 0.000 2.096 264 R HA -0.152 4.177 4.340 -0.018 0.000 0.240 264 R C 1.770 178.079 176.300 0.016 0.000 1.139 264 R CA 1.975 58.081 56.100 0.010 0.000 0.952 264 R CB -0.515 29.789 30.300 0.007 0.000 0.854 264 R HN 0.276 nan 8.270 nan 0.000 0.436 265 T N -0.260 114.304 114.554 0.017 0.000 3.069 265 T HA 0.129 4.468 4.350 -0.018 0.000 0.252 265 T C 0.535 175.254 174.700 0.032 0.000 1.053 265 T CA 0.283 62.395 62.100 0.020 0.000 0.964 265 T CB 0.682 69.558 68.868 0.014 0.000 1.005 265 T HN 0.478 nan 8.240 nan 0.000 0.532 266 G N 3.507 112.332 108.800 0.043 0.000 2.900 266 G HA2 -0.171 3.778 3.960 -0.018 0.000 0.335 266 G HA3 -0.171 3.778 3.960 -0.018 0.000 0.335 266 G C -0.172 174.771 174.900 0.072 0.000 0.194 266 G CA 0.541 45.683 45.100 0.071 0.000 1.227 266 G HN 0.551 nan 8.290 nan 0.000 0.354 267 K N -0.341 120.100 120.400 0.069 0.000 7.076 267 K HA -0.114 4.195 4.320 -0.018 0.000 0.574 267 K C -0.254 176.419 176.600 0.122 0.000 2.583 267 K CA 0.552 56.883 56.287 0.073 0.000 2.032 267 K CB -0.425 32.105 32.500 0.049 0.000 2.232 267 K HN 1.047 nan 8.250 nan 0.000 0.189 268 L N 0.815 122.113 121.223 0.125 0.000 5.509 268 L HA -0.036 4.293 4.340 -0.018 0.000 0.238 268 L C -0.712 176.255 176.870 0.161 0.000 1.157 268 L CA -0.464 54.487 54.840 0.185 0.000 0.823 268 L CB 1.219 43.497 42.059 0.365 0.000 1.529 268 L HN 0.762 nan 8.230 nan 0.000 0.295 269 T N 4.047 118.682 114.554 0.135 0.000 2.834 269 T HA 0.155 4.494 4.350 -0.018 0.000 0.298 269 T C -1.573 173.210 174.700 0.140 0.000 0.966 269 T CA -1.080 61.082 62.100 0.103 0.000 1.141 269 T CB 0.895 69.811 68.868 0.080 0.000 0.905 269 T HN 0.403 nan 8.240 nan 0.000 0.535 270 P HA -0.169 nan 4.420 nan 0.000 0.218 270 P C 0.927 178.300 177.300 0.122 0.000 1.147 270 P CA 1.270 64.403 63.100 0.055 0.000 0.827 270 P CB 0.373 32.066 31.700 -0.013 0.000 0.778 271 E N -1.602 118.663 120.200 0.109 0.000 2.307 271 E HA -0.057 4.282 4.350 -0.018 0.000 0.195 271 E C 1.619 178.288 176.600 0.115 0.000 0.975 271 E CA 0.035 56.496 56.400 0.102 0.000 0.878 271 E CB -0.260 29.476 29.700 0.061 0.000 0.845 271 E HN 0.034 nan 8.360 nan 0.000 0.488 272 D N -0.060 120.416 120.400 0.127 0.000 2.178 272 D HA -0.175 4.454 4.640 -0.018 0.000 0.201 272 D C 1.201 177.582 176.300 0.135 0.000 0.980 272 D CA 0.709 54.777 54.000 0.113 0.000 0.842 272 D CB -0.000 40.868 40.800 0.114 0.000 0.948 272 D HN 0.279 nan 8.370 nan 0.000 0.472 273 W N 1.248 122.552 121.300 0.008 0.000 2.381 273 W HA -0.029 4.620 4.660 -0.018 0.000 0.301 273 W C 1.954 178.474 176.519 0.001 0.000 1.205 273 W CA 1.593 58.941 57.345 0.005 0.000 1.285 273 W CB -0.609 28.853 29.460 0.003 0.000 1.133 273 W HN 0.034 nan 8.180 nan 0.000 0.521 274 G N 0.811 109.778 108.800 0.279 0.000 2.422 274 G HA2 -0.316 3.633 3.960 -0.018 0.000 0.218 274 G HA3 -0.316 3.633 3.960 -0.018 0.000 0.218 274 G C 1.630 176.564 174.900 0.057 0.000 1.146 274 G CA 1.081 46.277 45.100 0.160 0.000 0.769 274 G HN 0.242 nan 8.290 nan 0.000 0.547 275 K N -0.574 119.849 120.400 0.039 0.000 2.103 275 K HA -0.044 4.266 4.320 -0.018 0.000 0.207 275 K C 2.365 178.935 176.600 -0.050 0.000 1.048 275 K CA 0.977 57.260 56.287 -0.006 0.000 0.930 275 K CB -0.215 32.285 32.500 0.001 0.000 0.716 275 K HN 0.293 nan 8.250 nan 0.000 0.444 276 L N 0.882 122.046 121.223 -0.098 0.000 2.046 276 L HA -0.168 4.161 4.340 -0.018 0.000 0.208 276 L C 2.284 179.068 176.870 -0.144 0.000 1.077 276 L CA 2.362 57.099 54.840 -0.172 0.000 0.747 276 L CB -0.976 40.872 42.059 -0.351 0.000 0.896 276 L HN 0.329 nan 8.230 nan 0.000 0.432 277 T N -3.120 111.367 114.554 -0.112 0.000 2.833 277 T HA -0.215 4.124 4.350 -0.018 0.000 0.269 277 T C 1.792 176.466 174.700 -0.044 0.000 1.054 277 T CA 1.676 63.738 62.100 -0.063 0.000 1.135 277 T CB -0.484 68.385 68.868 0.001 0.000 0.869 277 T HN 0.424 nan 8.240 nan 0.000 0.466 278 M N 1.015 120.592 119.600 -0.039 0.000 2.200 278 M HA 0.195 4.664 4.480 -0.018 0.000 0.265 278 M C 2.998 179.270 176.300 -0.047 0.000 1.066 278 M CA 1.374 56.653 55.300 -0.035 0.000 1.127 278 M CB -0.656 31.926 32.600 -0.030 0.000 1.379 278 M HN 0.445 nan 8.290 nan 0.000 0.420 279 A N 1.183 123.967 122.820 -0.060 0.000 1.841 279 A HA -0.183 4.126 4.320 -0.018 0.000 0.216 279 A C 2.215 179.762 177.584 -0.063 0.000 1.199 279 A CA 1.784 53.783 52.037 -0.064 0.000 0.621 279 A CB -0.780 18.176 19.000 -0.074 0.000 0.835 279 A HN 0.413 nan 8.150 nan 0.000 0.445 280 M N -0.660 118.897 119.600 -0.072 0.000 2.110 280 M HA -0.214 4.255 4.480 -0.018 0.000 0.257 280 M C 2.342 178.608 176.300 -0.055 0.000 1.071 280 M CA 1.808 57.067 55.300 -0.068 0.000 1.096 280 M CB -0.995 31.560 32.600 -0.075 0.000 1.300 280 M HN 0.569 nan 8.290 nan 0.000 0.411 281 G N 0.229 109.000 108.800 -0.047 0.000 2.529 281 G HA2 -0.315 3.634 3.960 -0.018 0.000 0.219 281 G HA3 -0.315 3.634 3.960 -0.018 0.000 0.219 281 G C 1.561 176.436 174.900 -0.041 0.000 1.177 281 G CA 1.781 46.858 45.100 -0.038 0.000 0.773 281 G HN 0.602 nan 8.290 nan 0.000 0.573 282 S N 0.073 115.748 115.700 -0.042 0.000 2.419 282 S HA 0.020 4.479 4.470 -0.018 0.000 0.233 282 S C 2.207 176.778 174.600 -0.048 0.000 1.016 282 S CA 1.271 59.445 58.200 -0.043 0.000 0.974 282 S CB -0.204 62.969 63.200 -0.044 0.000 0.786 282 S HN 0.159 nan 8.310 nan 0.000 0.492 283 L N 1.761 122.953 121.223 -0.053 0.000 2.209 283 L HA 0.204 4.533 4.340 -0.018 0.000 0.207 283 L C 2.460 179.289 176.870 -0.068 0.000 1.094 283 L CA 1.127 55.932 54.840 -0.059 0.000 0.790 283 L CB -0.754 41.269 42.059 -0.060 0.000 0.932 283 L HN 0.245 nan 8.230 nan 0.000 0.447 284 S N 0.166 115.828 115.700 -0.063 0.000 2.383 284 S HA -0.150 4.310 4.470 -0.018 0.000 0.229 284 S C 1.631 176.189 174.600 -0.070 0.000 1.030 284 S CA 1.397 59.556 58.200 -0.068 0.000 1.002 284 S CB -0.460 62.708 63.200 -0.054 0.000 0.829 284 S HN 0.515 nan 8.310 nan 0.000 0.467 285 N N 1.767 120.433 118.700 -0.057 0.000 2.396 285 N HA 0.147 4.876 4.740 -0.018 0.000 0.180 285 N C 0.620 176.097 175.510 -0.056 0.000 1.028 285 N CA 0.542 53.562 53.050 -0.049 0.000 0.893 285 N CB -0.531 37.934 38.487 -0.037 0.000 0.967 285 N HN 0.413 nan 8.380 nan 0.000 0.440 286 A N 0.108 122.888 122.820 -0.066 0.000 2.406 286 A HA 0.492 4.801 4.320 -0.018 0.000 0.243 286 A C 1.070 178.593 177.584 -0.102 0.000 1.082 286 A CA 0.228 52.224 52.037 -0.068 0.000 0.786 286 A CB 0.014 18.974 19.000 -0.067 0.000 1.029 286 A HN 0.226 nan 8.150 nan 0.000 0.495 287 G N 0.821 109.577 108.800 -0.073 0.000 4.126 287 G HA2 0.485 4.434 3.960 -0.018 0.000 0.282 287 G HA3 0.485 4.434 3.960 -0.018 0.000 0.282 287 G C -0.241 174.576 174.900 -0.137 0.000 1.221 287 G CA -0.266 44.781 45.100 -0.089 0.000 1.527 287 G HN 0.557 nan 8.290 nan 0.000 0.612 288 I N 0.817 121.216 120.570 -0.286 0.000 2.331 288 I HA 0.324 4.483 4.170 -0.018 0.000 0.292 288 I C -0.824 175.041 176.117 -0.419 0.000 0.998 288 I CA -0.819 60.355 61.300 -0.209 0.000 1.267 288 I CB 1.189 39.108 38.000 -0.135 0.000 1.386 288 I HN 0.193 nan 8.210 nan 0.000 0.476 289 Y N 6.679 126.932 120.300 -0.077 0.000 2.332 289 Y HA 0.543 5.083 4.550 -0.018 0.000 0.326 289 Y C -0.092 175.712 175.900 -0.161 0.000 0.978 289 Y CA -0.606 57.430 58.100 -0.106 0.000 1.205 289 Y CB 1.111 39.506 38.460 -0.108 0.000 1.131 289 Y HN 0.337 nan 8.280 nan 0.000 0.462 290 I N 2.934 123.480 120.570 -0.039 0.000 2.498 290 I HA 0.344 4.504 4.170 -0.018 0.000 0.301 290 I C -0.648 175.390 176.117 -0.133 0.000 0.984 290 I CA -0.590 60.651 61.300 -0.099 0.000 1.204 290 I CB 1.612 39.576 38.000 -0.060 0.000 1.362 290 I HN 0.484 nan 8.210 nan 0.000 0.471 291 D N 4.273 124.550 120.400 -0.205 0.000 2.389 291 D HA 0.138 4.767 4.640 -0.018 0.000 0.256 291 D C -0.527 175.764 176.300 -0.015 0.000 1.239 291 D CA -0.540 53.377 54.000 -0.137 0.000 0.925 291 D CB 0.839 41.485 40.800 -0.256 0.000 1.145 291 D HN 0.499 nan 8.370 nan 0.000 0.542 292 D N 1.974 122.379 120.400 0.008 0.000 2.690 292 D HA 0.031 4.661 4.640 -0.018 0.000 0.236 292 D C -0.342 175.984 176.300 0.043 0.000 1.218 292 D CA -0.328 53.692 54.000 0.033 0.000 0.829 292 D CB -0.498 40.314 40.800 0.021 0.000 1.009 292 D HN 0.078 nan 8.370 nan 0.000 0.482 293 T N 2.940 117.532 114.554 0.064 0.000 2.769 293 T HA 0.084 4.423 4.350 -0.018 0.000 0.293 293 T C -1.255 173.470 174.700 0.042 0.000 0.931 293 T CA -0.966 61.167 62.100 0.055 0.000 1.139 293 T CB 1.455 70.366 68.868 0.071 0.000 0.881 293 T HN 0.050 nan 8.240 nan 0.000 0.532 294 P HA -0.155 nan 4.420 nan 0.000 0.216 294 P C 0.435 177.727 177.300 -0.013 0.000 1.167 294 P CA 1.324 64.428 63.100 0.007 0.000 0.933 294 P CB 0.042 31.746 31.700 0.006 0.000 0.793 295 S N -1.310 114.383 115.700 -0.012 0.000 2.746 295 S HA 0.583 5.042 4.470 -0.018 0.000 0.273 295 S C -0.277 174.310 174.600 -0.022 0.000 1.172 295 S CA -0.923 57.258 58.200 -0.031 0.000 1.116 295 S CB 0.004 63.183 63.200 -0.036 0.000 1.057 295 S HN -0.054 nan 8.310 nan 0.000 0.483 296 I N 2.971 123.524 120.570 -0.028 0.000 2.664 296 I HA 0.515 4.675 4.170 -0.018 0.000 0.308 296 I C 0.738 176.818 176.117 -0.062 0.000 0.984 296 I CA -1.220 60.063 61.300 -0.029 0.000 1.213 296 I CB 1.095 39.084 38.000 -0.019 0.000 1.379 296 I HN 0.503 nan 8.210 nan 0.000 0.501 297 R N 2.386 122.852 120.500 -0.055 0.000 2.553 297 R HA 0.378 4.707 4.340 -0.018 0.000 0.263 297 R C 0.771 177.014 176.300 -0.096 0.000 1.066 297 R CA -0.853 55.208 56.100 -0.066 0.000 1.135 297 R CB 0.772 31.046 30.300 -0.043 0.000 1.148 297 R HN 0.374 nan 8.270 nan 0.000 0.558 298 V N 0.639 120.494 119.914 -0.097 0.000 2.427 298 V HA -0.264 3.845 4.120 -0.018 0.000 0.248 298 V C 2.531 178.564 176.094 -0.102 0.000 1.051 298 V CA 2.329 64.555 62.300 -0.122 0.000 1.048 298 V CB -0.764 31.000 31.823 -0.097 0.000 0.666 298 V HN 0.989 nan 8.190 nan 0.000 0.456 299 S N 0.354 116.015 115.700 -0.065 0.000 2.368 299 S HA -0.267 4.192 4.470 -0.018 0.000 0.225 299 S C 1.677 176.256 174.600 -0.035 0.000 1.030 299 S CA 1.697 59.870 58.200 -0.045 0.000 0.999 299 S CB -0.592 62.590 63.200 -0.031 0.000 0.844 299 S HN 0.605 nan 8.310 nan 0.000 0.459 300 D N 1.728 122.108 120.400 -0.033 0.000 2.117 300 D HA -0.007 4.622 4.640 -0.018 0.000 0.197 300 D C 1.969 178.280 176.300 0.018 0.000 0.987 300 D CA 1.244 55.243 54.000 -0.001 0.000 0.829 300 D CB -0.376 40.430 40.800 0.009 0.000 0.961 300 D HN 0.477 nan 8.370 nan 0.000 0.460 301 I N 0.606 121.124 120.570 -0.086 0.000 2.286 301 I HA -0.216 3.943 4.170 -0.018 0.000 0.248 301 I C 2.632 178.727 176.117 -0.037 0.000 1.115 301 I CA 0.857 62.032 61.300 -0.209 0.000 1.392 301 I CB -0.035 37.578 38.000 -0.646 0.000 1.065 301 I HN -0.101 nan 8.210 nan 0.000 0.418 302 R N 0.481 120.951 120.500 -0.050 0.000 2.066 302 R HA -0.090 4.239 4.340 -0.018 0.000 0.232 302 R C 2.475 178.784 176.300 0.015 0.000 1.131 302 R CA 1.444 57.535 56.100 -0.016 0.000 0.955 302 R CB -0.375 29.907 30.300 -0.031 0.000 0.851 302 R HN 0.332 nan 8.270 nan 0.000 0.432 303 A N 1.345 124.174 122.820 0.015 0.000 1.902 303 A HA -0.195 4.114 4.320 -0.018 0.000 0.217 303 A C 1.889 179.492 177.584 0.032 0.000 1.181 303 A CA 1.472 53.520 52.037 0.017 0.000 0.623 303 A CB -0.237 18.770 19.000 0.012 0.000 0.818 303 A HN 0.218 nan 8.150 nan 0.000 0.443 304 K N -1.138 119.304 120.400 0.071 0.000 2.155 304 K HA -0.059 4.251 4.320 -0.018 0.000 0.203 304 K C 1.927 178.563 176.600 0.059 0.000 1.052 304 K CA 1.202 57.536 56.287 0.077 0.000 0.948 304 K CB -0.310 32.279 32.500 0.148 0.000 0.728 304 K HN 0.544 nan 8.250 nan 0.000 0.448 305 C N 0.283 119.647 119.300 0.107 0.000 2.467 305 C HA 0.057 4.506 4.460 -0.018 0.000 0.279 305 C C 2.569 177.565 174.990 0.010 0.000 1.347 305 C CA 0.077 59.136 59.018 0.068 0.000 1.748 305 C CB -0.586 27.227 27.740 0.121 0.000 1.977 305 C HN 0.438 nan 8.230 nan 0.000 0.501 306 R N 0.869 121.376 120.500 0.011 0.000 2.080 306 R HA -0.119 4.210 4.340 -0.018 0.000 0.236 306 R C 2.467 178.754 176.300 -0.021 0.000 1.137 306 R CA 1.541 57.638 56.100 -0.006 0.000 0.943 306 R CB -0.192 30.106 30.300 -0.003 0.000 0.846 306 R HN 0.517 nan 8.270 nan 0.000 0.431 307 R N 0.029 120.514 120.500 -0.024 0.000 2.081 307 R HA -0.150 4.179 4.340 -0.018 0.000 0.235 307 R C 2.340 178.598 176.300 -0.069 0.000 1.131 307 R CA 1.229 57.306 56.100 -0.039 0.000 0.960 307 R CB -0.396 29.884 30.300 -0.033 0.000 0.856 307 R HN 0.183 nan 8.270 nan 0.000 0.436 308 L N 1.515 122.679 121.223 -0.100 0.000 2.093 308 L HA -0.141 4.188 4.340 -0.018 0.000 0.208 308 L C 2.277 179.060 176.870 -0.145 0.000 1.085 308 L CA 1.748 56.480 54.840 -0.180 0.000 0.755 308 L CB -0.262 41.633 42.059 -0.273 0.000 0.904 308 L HN -0.009 nan 8.230 nan 0.000 0.435 309 K N -0.668 119.679 120.400 -0.089 0.000 2.057 309 K HA -0.187 4.122 4.320 -0.018 0.000 0.206 309 K C 1.761 178.332 176.600 -0.049 0.000 1.050 309 K CA 1.706 57.957 56.287 -0.061 0.000 0.935 309 K CB -0.038 32.442 32.500 -0.034 0.000 0.715 309 K HN 0.481 nan 8.250 nan 0.000 0.439 310 Q N -0.487 119.286 119.800 -0.044 0.000 2.365 310 Q HA -0.031 4.298 4.340 -0.018 0.000 0.203 310 Q C 1.025 177.005 176.000 -0.035 0.000 0.929 310 Q CA 0.316 56.099 55.803 -0.032 0.000 0.948 310 Q CB 0.668 29.391 28.738 -0.025 0.000 1.043 310 Q HN 0.370 nan 8.270 nan 0.000 0.505 311 E N -1.312 118.857 120.200 -0.050 0.000 2.399 311 E HA 0.091 4.430 4.350 -0.018 0.000 0.206 311 E C 0.900 177.474 176.600 -0.044 0.000 0.812 311 E CA 0.424 56.797 56.400 -0.047 0.000 1.138 311 E CB 0.629 30.295 29.700 -0.057 0.000 1.140 311 E HN 0.094 nan 8.360 nan 0.000 0.536 312 S N -0.879 114.780 115.700 -0.067 0.000 2.769 312 S HA 0.401 4.860 4.470 -0.018 0.000 0.258 312 S C 0.138 174.719 174.600 -0.031 0.000 1.080 312 S CA 0.196 58.370 58.200 -0.043 0.000 0.943 312 S CB 2.097 65.263 63.200 -0.056 0.000 0.893 312 S HN 0.429 nan 8.310 nan 0.000 0.490 313 G N 1.386 110.152 108.800 -0.056 0.000 3.014 313 G HA2 0.098 4.048 3.960 -0.018 0.000 0.683 313 G HA3 0.098 4.048 3.960 -0.018 0.000 0.683 313 G C -1.437 173.441 174.900 -0.037 0.000 1.271 313 G CA -0.867 44.214 45.100 -0.032 0.000 0.843 313 G HN 0.312 nan 8.290 nan 0.000 0.612 314 L N 1.775 122.982 121.223 -0.026 0.000 2.354 314 L HA 0.883 5.213 4.340 -0.018 0.000 0.269 314 L C 1.150 178.026 176.870 0.010 0.000 1.005 314 L CA 0.124 54.954 54.840 -0.016 0.000 0.819 314 L CB 2.089 44.131 42.059 -0.027 0.000 1.311 314 L HN 1.091 nan 8.230 nan 0.000 0.423 315 G N 3.097 111.912 108.800 0.026 0.000 2.512 315 G HA2 0.277 4.226 3.960 -0.018 0.000 0.193 315 G HA3 0.277 4.226 3.960 -0.018 0.000 0.193 315 G C -0.072 174.855 174.900 0.044 0.000 1.278 315 G CA -0.059 45.061 45.100 0.034 0.000 0.722 315 G HN 0.355 nan 8.290 nan 0.000 0.925 316 M N 0.679 120.308 119.600 0.049 0.000 2.531 316 M HA 0.546 5.015 4.480 -0.018 0.000 0.286 316 M C -1.909 174.428 176.300 0.061 0.000 1.232 316 M CA -0.495 54.836 55.300 0.053 0.000 0.877 316 M CB 3.166 35.801 32.600 0.060 0.000 1.726 316 M HN -0.103 nan 8.290 nan 0.000 0.463 317 I N 2.291 122.899 120.570 0.064 0.000 2.447 317 I HA 0.465 4.624 4.170 -0.018 0.000 0.287 317 I C -0.948 175.231 176.117 0.103 0.000 1.023 317 I CA -0.801 60.567 61.300 0.115 0.000 1.083 317 I CB 2.035 40.122 38.000 0.144 0.000 1.245 317 I HN 0.242 nan 8.210 nan 0.000 0.434 318 V N 7.353 127.353 119.914 0.142 0.000 2.409 318 V HA 0.488 4.597 4.120 -0.018 0.000 0.291 318 V C -0.111 176.104 176.094 0.200 0.000 1.020 318 V CA -0.453 61.917 62.300 0.118 0.000 0.848 318 V CB 1.800 33.673 31.823 0.084 0.000 0.990 318 V HN 0.479 nan 8.190 nan 0.000 0.430 319 I N 3.334 123.992 120.570 0.146 0.000 2.355 319 I HA 0.330 4.489 4.170 -0.018 0.000 0.288 319 I C -0.349 175.841 176.117 0.123 0.000 0.999 319 I CA -0.443 60.944 61.300 0.145 0.000 1.163 319 I CB 1.675 39.687 38.000 0.021 0.000 1.316 319 I HN 0.511 nan 8.210 nan 0.000 0.454 320 D N 7.786 128.271 120.400 0.143 0.000 2.342 320 D HA 0.077 4.706 4.640 -0.018 0.000 0.260 320 D C -0.414 175.963 176.300 0.128 0.000 1.278 320 D CA 0.376 54.473 54.000 0.161 0.000 0.910 320 D CB 0.034 40.933 40.800 0.165 0.000 1.079 320 D HN 0.339 nan 8.370 nan 0.000 0.496 321 Y N 1.448 121.779 120.300 0.052 0.000 2.548 321 Y HA -0.309 4.230 4.550 -0.018 0.000 0.064 321 Y C 0.338 176.249 175.900 0.018 0.000 1.730 321 Y CA -0.012 58.109 58.100 0.035 0.000 1.387 321 Y CB -0.939 37.544 38.460 0.039 0.000 2.032 321 Y HN 0.477 nan 8.280 nan 0.000 0.261 322 L N 2.776 124.067 121.223 0.114 0.000 2.046 322 L HA -0.247 4.082 4.340 -0.018 0.000 0.208 322 L C 2.232 179.098 176.870 -0.006 0.000 1.077 322 L CA 1.837 56.690 54.840 0.021 0.000 0.747 322 L CB -0.279 41.809 42.059 0.048 0.000 0.896 322 L HN 0.912 nan 8.230 nan 0.000 0.432 323 Q N -0.262 119.596 119.800 0.097 0.000 2.508 323 Q HA -0.160 4.169 4.340 -0.018 0.000 0.214 323 Q C 1.879 177.852 176.000 -0.046 0.000 0.979 323 Q CA 1.031 56.885 55.803 0.085 0.000 0.911 323 Q CB -0.259 28.616 28.738 0.228 0.000 0.969 323 Q HN 0.581 nan 8.270 nan 0.000 0.504 324 L N 0.012 121.087 121.223 -0.247 0.000 2.463 324 L HA 0.207 4.537 4.340 -0.018 0.000 0.219 324 L C 0.752 177.517 176.870 -0.176 0.000 1.088 324 L CA -0.173 54.486 54.840 -0.302 0.000 0.849 324 L CB 0.259 41.960 42.059 -0.597 0.000 1.012 324 L HN 0.102 nan 8.230 nan 0.000 0.468 325 I N 1.665 122.148 120.570 -0.146 0.000 2.587 325 I HA -0.090 4.069 4.170 -0.018 0.000 0.284 325 I C 0.717 176.788 176.117 -0.076 0.000 1.134 325 I CA 0.204 61.438 61.300 -0.110 0.000 1.410 325 I CB 0.508 38.440 38.000 -0.112 0.000 1.392 325 I HN 0.285 nan 8.210 nan 0.000 0.545 326 Q N 5.912 125.673 119.800 -0.064 0.000 2.260 326 Q HA 0.552 4.882 4.340 -0.018 0.000 0.238 326 Q C 0.338 176.313 176.000 -0.041 0.000 0.948 326 Q CA -0.774 55.003 55.803 -0.044 0.000 0.895 326 Q CB 1.284 30.002 28.738 -0.034 0.000 1.218 326 Q HN 0.684 nan 8.270 nan 0.000 0.470 327 G N 0.435 109.217 108.800 -0.029 0.000 2.570 327 G HA2 0.138 4.087 3.960 -0.018 0.000 0.276 327 G HA3 0.138 4.087 3.960 -0.018 0.000 0.276 327 G C 0.516 175.401 174.900 -0.025 0.000 1.346 327 G CA -0.218 44.867 45.100 -0.026 0.000 1.034 327 G HN 0.847 nan 8.290 nan 0.000 0.512 328 S N -1.291 114.397 115.700 -0.021 0.000 2.593 328 S HA 0.252 4.711 4.470 -0.018 0.000 0.217 328 S C 1.350 175.942 174.600 -0.012 0.000 0.966 328 S CA 0.404 58.593 58.200 -0.018 0.000 0.914 328 S CB -0.064 63.125 63.200 -0.018 0.000 0.776 328 S HN 0.848 nan 8.310 nan 0.000 0.523 329 G N 1.379 110.173 108.800 -0.010 0.000 2.624 329 G HA2 0.555 4.504 3.960 -0.018 0.000 0.217 329 G HA3 0.555 4.504 3.960 -0.018 0.000 0.217 329 G C 0.011 174.907 174.900 -0.006 0.000 1.506 329 G CA -0.682 44.414 45.100 -0.006 0.000 1.072 329 G HN 0.250 nan 8.290 nan 0.000 0.568 339 V N 0.999 120.913 119.914 -0.001 0.000 2.871 339 V HA -0.006 4.103 4.120 -0.018 0.000 0.256 339 V C 1.653 177.745 176.094 -0.002 0.000 1.082 339 V CA 2.263 64.563 62.300 -0.000 0.000 1.105 339 V CB 0.074 31.903 31.823 0.011 0.000 0.713 339 V HN 0.326 nan 8.190 nan 0.000 0.473 340 S N 0.270 115.969 115.700 -0.000 0.000 2.357 340 S HA -0.153 4.306 4.470 -0.018 0.000 0.221 340 S C 1.707 176.303 174.600 -0.008 0.000 1.031 340 S CA 1.742 59.941 58.200 -0.002 0.000 0.982 340 S CB -0.233 62.968 63.200 0.002 0.000 0.853 340 S HN 0.777 nan 8.310 nan 0.000 0.458 341 E N 0.823 121.018 120.200 -0.010 0.000 2.153 341 E HA -0.082 4.257 4.350 -0.018 0.000 0.194 341 E C 1.894 178.481 176.600 -0.023 0.000 0.988 341 E CA 0.888 57.279 56.400 -0.014 0.000 0.811 341 E CB -0.270 29.422 29.700 -0.013 0.000 0.746 341 E HN 0.479 nan 8.360 nan 0.000 0.466 342 I N 0.645 121.200 120.570 -0.025 0.000 2.202 342 I HA -0.258 3.901 4.170 -0.018 0.000 0.242 342 I C 2.694 178.789 176.117 -0.038 0.000 1.091 342 I CA 0.787 62.065 61.300 -0.038 0.000 1.368 342 I CB -0.279 37.696 38.000 -0.041 0.000 1.058 342 I HN 0.079 nan 8.210 nan 0.000 0.410 343 S N 0.822 116.506 115.700 -0.026 0.000 2.359 343 S HA -0.284 4.175 4.470 -0.018 0.000 0.223 343 S C 2.274 176.858 174.600 -0.026 0.000 1.039 343 S CA 1.744 59.929 58.200 -0.024 0.000 1.042 343 S CB -0.306 62.886 63.200 -0.013 0.000 0.915 343 S HN 0.280 nan 8.310 nan 0.000 0.439 344 R N 0.089 120.576 120.500 -0.021 0.000 2.103 344 R HA -0.069 4.261 4.340 -0.018 0.000 0.242 344 R C 2.629 178.914 176.300 -0.025 0.000 1.142 344 R CA 1.741 57.829 56.100 -0.020 0.000 0.960 344 R CB -0.660 29.631 30.300 -0.016 0.000 0.858 344 R HN 0.463 nan 8.270 nan 0.000 0.439 345 S N -0.136 115.545 115.700 -0.031 0.000 2.436 345 S HA 0.050 4.509 4.470 -0.018 0.000 0.228 345 S C 1.771 176.344 174.600 -0.045 0.000 1.014 345 S CA 0.458 58.636 58.200 -0.037 0.000 0.950 345 S CB 0.019 63.194 63.200 -0.042 0.000 0.784 345 S HN 0.294 nan 8.310 nan 0.000 0.504 346 L N 0.817 122.010 121.223 -0.049 0.000 2.156 346 L HA -0.012 4.317 4.340 -0.018 0.000 0.208 346 L C 2.499 179.344 176.870 -0.041 0.000 1.095 346 L CA 1.121 55.928 54.840 -0.055 0.000 0.770 346 L CB -0.346 41.676 42.059 -0.061 0.000 0.914 346 L HN 0.240 nan 8.230 nan 0.000 0.439 347 K N 0.921 121.301 120.400 -0.033 0.000 2.062 347 K HA -0.068 4.241 4.320 -0.018 0.000 0.205 347 K C 2.014 178.601 176.600 -0.022 0.000 1.051 347 K CA 1.513 57.785 56.287 -0.026 0.000 0.941 347 K CB -0.293 32.194 32.500 -0.022 0.000 0.719 347 K HN 0.151 nan 8.250 nan 0.000 0.440 348 A N 0.810 123.616 122.820 -0.023 0.000 1.940 348 A HA -0.116 4.194 4.320 -0.018 0.000 0.219 348 A C 2.105 179.678 177.584 -0.020 0.000 1.176 348 A CA 1.659 53.684 52.037 -0.020 0.000 0.631 348 A CB -0.743 18.245 19.000 -0.021 0.000 0.814 348 A HN 0.393 nan 8.150 nan 0.000 0.446 349 L N -0.336 120.872 121.223 -0.025 0.000 2.083 349 L HA -0.039 4.290 4.340 -0.018 0.000 0.209 349 L C 2.587 179.449 176.870 -0.014 0.000 1.083 349 L CA 2.164 56.990 54.840 -0.023 0.000 0.752 349 L CB -0.735 41.302 42.059 -0.036 0.000 0.899 349 L HN 0.321 nan 8.230 nan 0.000 0.433 350 A N -0.525 122.286 122.820 -0.015 0.000 1.898 350 A HA -0.177 4.132 4.320 -0.018 0.000 0.216 350 A C 2.463 180.045 177.584 -0.004 0.000 1.181 350 A CA 1.584 53.615 52.037 -0.009 0.000 0.620 350 A CB -0.512 18.480 19.000 -0.013 0.000 0.819 350 A HN 0.479 nan 8.150 nan 0.000 0.442 351 R N -0.790 119.706 120.500 -0.007 0.000 2.075 351 R HA -0.118 4.211 4.340 -0.018 0.000 0.232 351 R C 2.318 178.615 176.300 -0.004 0.000 1.126 351 R CA 1.445 57.543 56.100 -0.004 0.000 0.963 351 R CB -0.234 30.063 30.300 -0.006 0.000 0.858 351 R HN 0.765 nan 8.270 nan 0.000 0.435 352 E N 0.419 120.615 120.200 -0.006 0.000 2.047 352 E HA -0.169 4.170 4.350 -0.018 0.000 0.191 352 E C 1.307 177.904 176.600 -0.003 0.000 0.987 352 E CA 1.004 57.401 56.400 -0.006 0.000 0.799 352 E CB 0.183 29.878 29.700 -0.008 0.000 0.752 352 E HN 0.102 nan 8.360 nan 0.000 0.449 353 L N 1.183 122.405 121.223 -0.002 0.000 2.591 353 L HA 0.081 4.410 4.340 -0.018 0.000 0.228 353 L C -0.112 176.760 176.870 0.004 0.000 1.133 353 L CA 0.685 55.526 54.840 0.001 0.000 0.880 353 L CB -0.155 41.906 42.059 0.004 0.000 1.033 353 L HN 0.086 nan 8.230 nan 0.000 0.450 354 E N -0.671 119.531 120.200 0.004 0.000 2.240 354 E HA -0.181 4.158 4.350 -0.018 0.000 0.194 354 E C -0.763 175.845 176.600 0.014 0.000 1.385 354 E CA -0.008 56.397 56.400 0.008 0.000 0.686 354 E CB -1.254 28.450 29.700 0.007 0.000 1.125 354 E HN 0.090 nan 8.360 nan 0.000 0.359 355 V N 1.099 121.022 119.914 0.015 0.000 2.891 355 V HA 0.354 4.463 4.120 -0.018 0.000 0.304 355 V C -2.192 173.914 176.094 0.019 0.000 1.171 355 V CA -1.660 60.653 62.300 0.022 0.000 0.943 355 V CB 2.503 34.340 31.823 0.022 0.000 1.037 355 V HN 0.085 nan 8.190 nan 0.000 0.427 356 P HA 0.169 nan 4.420 nan 0.000 0.270 356 P C -0.645 176.642 177.300 -0.022 0.000 1.242 356 P CA 0.165 63.270 63.100 0.009 0.000 0.768 356 P CB 0.990 32.722 31.700 0.054 0.000 0.820 357 V N 6.414 126.303 119.914 -0.042 0.000 2.383 357 V HA 0.270 4.379 4.120 -0.018 0.000 0.275 357 V C 0.819 176.856 176.094 -0.093 0.000 1.036 357 V CA -0.478 61.797 62.300 -0.042 0.000 0.889 357 V CB 1.031 32.836 31.823 -0.030 0.000 0.985 357 V HN 0.409 nan 8.190 nan 0.000 0.459 358 I N 4.787 125.302 120.570 -0.091 0.000 2.306 358 I HA 0.551 4.710 4.170 -0.018 0.000 0.288 358 I C 0.446 176.538 176.117 -0.042 0.000 1.036 358 I CA -0.199 61.026 61.300 -0.126 0.000 1.221 358 I CB 1.267 39.166 38.000 -0.168 0.000 1.385 358 I HN 0.670 nan 8.210 nan 0.000 0.472 359 A N 8.077 130.872 122.820 -0.042 0.000 2.258 359 A HA 0.678 4.987 4.320 -0.018 0.000 0.316 359 A C -0.313 177.285 177.584 0.023 0.000 1.279 359 A CA -0.510 51.525 52.037 -0.003 0.000 0.876 359 A CB 0.513 19.501 19.000 -0.020 0.000 1.170 359 A HN 0.683 nan 8.150 nan 0.000 0.520 360 L N 1.735 123.002 121.223 0.073 0.000 2.452 360 L HA 0.470 4.799 4.340 -0.018 0.000 0.267 360 L C 0.905 177.849 176.870 0.123 0.000 1.188 360 L CA 0.098 55.000 54.840 0.104 0.000 0.821 360 L CB 1.246 43.397 42.059 0.153 0.000 1.102 360 L HN 0.696 nan 8.230 nan 0.000 0.470 361 S N 0.775 116.536 115.700 0.103 0.000 2.588 361 S HA 0.437 4.897 4.470 -0.018 0.000 0.275 361 S C -1.173 173.466 174.600 0.064 0.000 1.130 361 S CA -0.672 57.593 58.200 0.110 0.000 0.855 361 S CB 1.965 65.215 63.200 0.085 0.000 1.116 361 S HN 0.606 nan 8.310 nan 0.000 0.472 362 Q N 1.942 121.769 119.800 0.045 0.000 2.312 362 Q HA 0.638 4.967 4.340 -0.018 0.000 0.263 362 Q C -1.293 174.712 176.000 0.008 0.000 0.995 362 Q CA -0.635 55.147 55.803 -0.035 0.000 0.853 362 Q CB 1.340 29.983 28.738 -0.158 0.000 1.300 362 Q HN 0.685 nan 8.270 nan 0.000 0.448 363 L N 2.041 123.260 121.223 -0.007 0.000 2.375 363 L HA 0.391 4.720 4.340 -0.018 0.000 0.271 363 L C 0.357 177.213 176.870 -0.023 0.000 1.107 363 L CA -0.541 54.294 54.840 -0.008 0.000 0.806 363 L CB 1.382 43.420 42.059 -0.035 0.000 1.146 363 L HN 0.731 nan 8.230 nan 0.000 0.447 364 S N 1.722 117.408 115.700 -0.022 0.000 2.600 364 S HA 0.175 4.634 4.470 -0.018 0.000 0.265 364 S C 0.586 175.167 174.600 -0.033 0.000 1.325 364 S CA -0.561 57.627 58.200 -0.022 0.000 1.002 364 S CB 0.564 63.755 63.200 -0.016 0.000 0.921 364 S HN 0.585 nan 8.310 nan 0.000 0.554 365 R N 1.061 121.545 120.500 -0.025 0.000 3.385 365 R HA 0.153 4.482 4.340 -0.018 0.000 0.236 365 R C 0.981 177.264 176.300 -0.029 0.000 1.663 365 R CA 0.112 56.197 56.100 -0.026 0.000 1.444 365 R CB -0.585 29.704 30.300 -0.019 0.000 1.218 365 R HN 0.649 nan 8.270 nan 0.000 0.575 366 S N -0.773 114.904 115.700 -0.039 0.000 2.421 366 S HA -0.054 4.405 4.470 -0.018 0.000 0.224 366 S C 1.976 176.544 174.600 -0.053 0.000 1.035 366 S CA 0.388 58.562 58.200 -0.044 0.000 0.953 366 S CB 0.194 63.363 63.200 -0.052 0.000 0.810 366 S HN 0.135 nan 8.310 nan 0.000 0.497 367 V N 2.061 121.936 119.914 -0.065 0.000 2.287 367 V HA -0.181 3.928 4.120 -0.018 0.000 0.248 367 V C 1.250 177.325 176.094 -0.031 0.000 1.053 367 V CA 1.488 63.749 62.300 -0.064 0.000 1.027 367 V CB -0.748 31.036 31.823 -0.065 0.000 0.646 367 V HN 0.462 nan 8.190 nan 0.000 0.447 375 P HA 0.259 nan 4.420 nan 0.000 0.272 375 P C -0.616 176.303 177.300 -0.635 0.000 1.230 375 P CA -0.197 62.583 63.100 -0.534 0.000 0.788 375 P CB 0.841 32.122 31.700 -0.698 0.000 0.949 376 M N -0.832 118.371 119.600 -0.662 0.000 2.924 376 M HA 0.367 4.836 4.480 -0.018 0.000 0.271 376 M C 0.683 176.851 176.300 -0.221 0.000 1.280 376 M CA -1.023 54.056 55.300 -0.369 0.000 0.813 376 M CB 0.934 33.440 32.600 -0.156 0.000 1.658 376 M HN -0.118 nan 8.290 nan 0.000 0.467 377 M N 0.951 120.605 119.600 0.090 0.000 2.195 377 M HA -0.096 4.373 4.480 -0.018 0.000 0.260 377 M C 2.102 178.454 176.300 0.086 0.000 1.066 377 M CA 2.466 57.880 55.300 0.190 0.000 1.089 377 M CB -1.404 31.280 32.600 0.140 0.000 1.377 377 M HN 0.991 nan 8.290 nan 0.000 0.411 378 S N -0.522 115.183 115.700 0.008 0.000 2.515 378 S HA -0.096 4.364 4.470 -0.018 0.000 0.231 378 S C 1.180 175.768 174.600 -0.021 0.000 0.987 378 S CA 0.824 59.021 58.200 -0.005 0.000 0.936 378 S CB -0.320 62.868 63.200 -0.021 0.000 0.766 378 S HN 0.385 nan 8.310 nan 0.000 0.528 379 D N 1.949 122.312 120.400 -0.062 0.000 2.317 379 D HA 0.101 4.730 4.640 -0.018 0.000 0.211 379 D C 1.619 177.914 176.300 -0.008 0.000 0.966 379 D CA 0.949 54.903 54.000 -0.076 0.000 0.876 379 D CB -0.049 40.639 40.800 -0.186 0.000 0.927 379 D HN 0.794 nan 8.370 nan 0.000 0.519 380 I N -2.838 117.766 120.570 0.057 0.000 4.082 380 I HA 0.311 4.470 4.170 -0.018 0.000 0.337 380 I C 1.946 178.103 176.117 0.067 0.000 1.352 380 I CA -0.318 61.038 61.300 0.093 0.000 1.097 380 I CB 0.456 38.562 38.000 0.177 0.000 1.048 380 I HN -0.290 nan 8.210 nan 0.000 0.393 381 R N 2.327 122.858 120.500 0.051 0.000 2.075 381 R HA 0.010 4.339 4.340 -0.018 0.000 0.226 381 R C 1.884 178.199 176.300 0.025 0.000 1.114 381 R CA 1.528 57.650 56.100 0.037 0.000 0.972 381 R CB -0.382 29.936 30.300 0.031 0.000 0.869 381 R HN 0.352 nan 8.270 nan 0.000 0.437 382 E N 0.043 120.253 120.200 0.017 0.000 2.463 382 E HA -0.043 4.296 4.350 -0.018 0.000 0.201 382 E C 0.071 176.682 176.600 0.017 0.000 1.045 382 E CA 0.743 57.151 56.400 0.013 0.000 0.872 382 E CB 0.063 29.765 29.700 0.005 0.000 0.797 382 E HN 0.140 nan 8.360 nan 0.000 0.538 383 S N 0.278 115.992 115.700 0.025 0.000 2.835 383 S HA 0.316 4.775 4.470 -0.018 0.000 0.248 383 S C 0.548 175.167 174.600 0.031 0.000 1.070 383 S CA -0.160 58.057 58.200 0.029 0.000 1.090 383 S CB 1.119 64.340 63.200 0.035 0.000 0.978 383 S HN 0.301 nan 8.310 nan 0.000 0.510 384 G N 1.392 110.208 108.800 0.027 0.000 2.525 384 G HA2 0.308 4.257 3.960 -0.018 0.000 0.276 384 G HA3 0.308 4.257 3.960 -0.018 0.000 0.276 384 G C 0.156 175.067 174.900 0.019 0.000 1.388 384 G CA -0.320 44.795 45.100 0.025 0.000 1.050 384 G HN 0.360 nan 8.290 nan 0.000 0.520 385 S N -0.588 115.121 115.700 0.014 0.000 2.694 385 S HA 0.196 4.656 4.470 -0.018 0.000 0.211 385 S C 1.693 176.299 174.600 0.010 0.000 1.328 385 S CA -0.677 57.532 58.200 0.014 0.000 1.236 385 S CB -0.848 62.358 63.200 0.011 0.000 1.121 385 S HN 0.425 nan 8.310 nan 0.000 0.517 386 I N 0.366 120.944 120.570 0.014 0.000 2.394 386 I HA -0.102 4.057 4.170 -0.018 0.000 0.251 386 I C 2.398 178.517 176.117 0.002 0.000 1.136 386 I CA 0.932 62.236 61.300 0.007 0.000 1.425 386 I CB -0.334 37.673 38.000 0.013 0.000 1.079 386 I HN 0.477 nan 8.210 nan 0.000 0.425 387 E N 1.267 121.474 120.200 0.013 0.000 2.065 387 E HA -0.342 3.997 4.350 -0.018 0.000 0.201 387 E C 2.214 178.814 176.600 0.000 0.000 1.016 387 E CA 2.038 58.444 56.400 0.011 0.000 0.818 387 E CB 0.019 29.735 29.700 0.027 0.000 0.749 387 E HN 0.475 nan 8.360 nan 0.000 0.453 388 Q N 0.306 120.107 119.800 0.002 0.000 1.990 388 Q HA -0.141 4.188 4.340 -0.018 0.000 0.200 388 Q C 1.971 177.967 176.000 -0.006 0.000 0.980 388 Q CA 1.827 57.629 55.803 -0.000 0.000 0.832 388 Q CB -0.001 28.738 28.738 0.002 0.000 0.897 388 Q HN 0.336 nan 8.270 nan 0.000 0.427 389 D N 0.588 120.983 120.400 -0.008 0.000 2.158 389 D HA -0.118 4.511 4.640 -0.018 0.000 0.197 389 D C 0.109 176.398 176.300 -0.019 0.000 0.995 389 D CA 1.123 55.115 54.000 -0.013 0.000 0.846 389 D CB -0.280 40.511 40.800 -0.014 0.000 0.941 389 D HN 0.259 nan 8.370 nan 0.000 0.456 390 A N 1.719 124.524 122.820 -0.024 0.000 2.451 390 A HA 0.111 4.420 4.320 -0.018 0.000 0.266 390 A C 0.300 177.866 177.584 -0.030 0.000 1.119 390 A CA -0.373 51.642 52.037 -0.035 0.000 0.786 390 A CB 0.270 19.239 19.000 -0.051 0.000 1.061 390 A HN 0.005 nan 8.150 nan 0.000 0.503 391 D N 1.358 121.742 120.400 -0.026 0.000 2.342 391 D HA 0.264 4.893 4.640 -0.018 0.000 0.221 391 D C -0.030 176.261 176.300 -0.014 0.000 1.101 391 D CA 0.169 54.161 54.000 -0.014 0.000 0.837 391 D CB -0.043 40.754 40.800 -0.004 0.000 0.938 391 D HN 0.430 nan 8.370 nan 0.000 0.508 392 I N -0.480 120.070 120.570 -0.035 0.000 2.731 392 I HA 0.221 4.380 4.170 -0.018 0.000 0.286 392 I C -2.116 173.942 176.117 -0.097 0.000 1.421 392 I CA -0.756 60.519 61.300 -0.041 0.000 1.071 392 I CB 1.666 39.671 38.000 0.009 0.000 1.375 392 I HN -0.295 nan 8.210 nan 0.000 0.425 393 V N 6.901 126.726 119.914 -0.149 0.000 2.409 393 V HA 0.888 4.997 4.120 -0.018 0.000 0.291 393 V C 0.174 176.026 176.094 -0.404 0.000 1.020 393 V CA -0.286 61.840 62.300 -0.290 0.000 0.848 393 V CB 1.362 32.985 31.823 -0.333 0.000 0.990 393 V HN 0.796 nan 8.190 nan 0.000 0.430 394 A N 4.942 127.504 122.820 -0.430 0.000 2.365 394 A HA 0.944 5.253 4.320 -0.018 0.000 0.318 394 A C -1.151 176.138 177.584 -0.492 0.000 1.091 394 A CA -0.439 51.371 52.037 -0.379 0.000 0.763 394 A CB 1.067 19.981 19.000 -0.142 0.000 1.248 394 A HN 0.645 nan 8.150 nan 0.000 0.442 395 F N 0.873 120.774 119.950 -0.082 0.000 2.538 395 F HA 0.593 5.109 4.527 -0.018 0.000 0.325 395 F C 0.007 175.721 175.800 -0.142 0.000 1.066 395 F CA -0.790 57.154 58.000 -0.093 0.000 0.946 395 F CB 1.910 40.873 39.000 -0.061 0.000 1.199 395 F HN 0.304 nan 8.300 nan 0.000 0.473 396 L N 2.716 123.984 121.223 0.074 0.000 2.322 396 L HA 0.472 4.801 4.340 -0.018 0.000 0.281 396 L C -1.187 175.730 176.870 0.078 0.000 1.014 396 L CA -0.837 53.971 54.840 -0.053 0.000 0.815 396 L CB 1.791 43.737 42.059 -0.189 0.000 1.247 396 L HN 0.627 nan 8.230 nan 0.000 0.421 410 N N 3.986 122.708 118.700 0.036 0.000 2.575 410 N HA 0.098 4.827 4.740 -0.018 0.000 0.275 410 N C -0.058 175.511 175.510 0.098 0.000 1.202 410 N CA -0.223 52.866 53.050 0.065 0.000 0.945 410 N CB 0.458 38.980 38.487 0.057 0.000 1.247 410 N HN 0.465 nan 8.380 nan 0.000 0.510 411 I N 0.414 121.026 120.570 0.070 0.000 2.498 411 I HA 0.383 4.543 4.170 -0.018 0.000 0.301 411 I C -0.675 175.483 176.117 0.068 0.000 0.984 411 I CA -0.934 60.417 61.300 0.086 0.000 1.204 411 I CB 1.598 39.636 38.000 0.064 0.000 1.362 411 I HN 0.003 nan 8.210 nan 0.000 0.471 412 I N 6.127 126.762 120.570 0.108 0.000 2.785 412 I HA 0.418 4.577 4.170 -0.018 0.000 0.302 412 I C -0.833 175.315 176.117 0.052 0.000 1.069 412 I CA -0.498 60.846 61.300 0.072 0.000 1.045 412 I CB 2.153 40.259 38.000 0.177 0.000 1.236 412 I HN 0.642 nan 8.210 nan 0.000 0.429 413 E N 6.210 126.432 120.200 0.036 0.000 2.195 413 E HA 0.501 4.840 4.350 -0.018 0.000 0.271 413 E C -1.059 175.526 176.600 -0.025 0.000 0.923 413 E CA -0.649 55.778 56.400 0.046 0.000 0.790 413 E CB 2.654 32.437 29.700 0.137 0.000 1.155 413 E HN 0.372 nan 8.360 nan 0.000 0.402 414 I N 4.153 124.685 120.570 -0.064 0.000 2.371 414 I HA 0.289 4.448 4.170 -0.018 0.000 0.282 414 I C -0.449 175.648 176.117 -0.035 0.000 1.031 414 I CA -0.437 60.786 61.300 -0.127 0.000 1.180 414 I CB 0.623 38.499 38.000 -0.207 0.000 1.336 414 I HN 0.329 nan 8.210 nan 0.000 0.467 415 I N 7.062 127.640 120.570 0.013 0.000 2.291 415 I HA 0.274 4.433 4.170 -0.018 0.000 0.292 415 I C 0.168 176.297 176.117 0.020 0.000 1.064 415 I CA -0.252 61.080 61.300 0.054 0.000 1.269 415 I CB 0.690 38.764 38.000 0.123 0.000 1.418 415 I HN 0.447 nan 8.210 nan 0.000 0.485 416 I N 6.363 126.933 120.570 0.000 0.000 2.260 416 I HA 0.137 4.296 4.170 -0.018 0.000 0.297 416 I C 1.429 177.535 176.117 -0.019 0.000 1.143 416 I CA 0.094 61.376 61.300 -0.029 0.000 1.271 416 I CB 1.024 39.029 38.000 0.008 0.000 1.461 416 I HN 0.738 nan 8.210 nan 0.000 0.530 417 A N 6.142 128.929 122.820 -0.055 0.000 2.016 417 A HA 0.007 4.316 4.320 -0.018 0.000 0.217 417 A C 1.091 178.669 177.584 -0.009 0.000 1.162 417 A CA 0.972 53.018 52.037 0.014 0.000 0.662 417 A CB 0.131 19.201 19.000 0.117 0.000 0.812 417 A HN 0.632 nan 8.150 nan 0.000 0.450 418 K N -0.489 119.879 120.400 -0.052 0.000 2.464 418 K HA 0.504 4.813 4.320 -0.018 0.000 0.253 418 K C -1.634 174.952 176.600 -0.023 0.000 0.933 418 K CA -0.535 55.733 56.287 -0.030 0.000 0.801 418 K CB 1.426 33.903 32.500 -0.039 0.000 1.271 418 K HN 0.241 nan 8.250 nan 0.000 0.430 419 Q N 3.686 123.484 119.800 -0.003 0.000 2.313 419 Q HA 0.256 4.585 4.340 -0.018 0.000 0.255 419 Q C -0.316 175.691 176.000 0.012 0.000 0.944 419 Q CA -0.524 55.285 55.803 0.010 0.000 0.881 419 Q CB 1.531 30.283 28.738 0.023 0.000 1.375 419 Q HN 0.726 nan 8.270 nan 0.000 0.422 420 R N 1.741 122.248 120.500 0.013 0.000 2.115 420 R HA 0.020 4.349 4.340 -0.018 0.000 0.226 420 R C 0.018 176.326 176.300 0.014 0.000 1.100 420 R CA 0.932 57.039 56.100 0.011 0.000 0.980 420 R CB 0.267 30.572 30.300 0.009 0.000 0.875 420 R HN 0.426 nan 8.270 nan 0.000 0.445 421 N N 0.069 118.781 118.700 0.019 0.000 2.682 421 N HA 0.256 4.985 4.740 -0.018 0.000 0.252 421 N C -1.304 174.219 175.510 0.021 0.000 1.081 421 N CA 0.231 53.292 53.050 0.019 0.000 0.844 421 N CB 1.406 39.904 38.487 0.019 0.000 1.167 421 N HN 0.311 nan 8.380 nan 0.000 0.523 422 G N 2.296 111.107 108.800 0.018 0.000 2.339 422 G HA2 0.027 3.976 3.960 -0.018 0.000 0.381 422 G HA3 0.027 3.976 3.960 -0.018 0.000 0.381 422 G C -3.208 171.703 174.900 0.017 0.000 1.400 422 G CA -0.989 44.122 45.100 0.018 0.000 1.002 422 G HN 0.306 nan 8.290 nan 0.000 0.633 423 P HA 0.537 nan 4.420 nan 0.000 0.274 423 P C -0.501 176.809 177.300 0.016 0.000 1.260 423 P CA -0.317 62.792 63.100 0.015 0.000 0.793 423 P CB 1.205 32.914 31.700 0.014 0.000 1.048 424 V N -0.251 119.672 119.914 0.015 0.000 2.531 424 V HA 0.769 4.878 4.120 -0.018 0.000 0.301 424 V C 0.622 176.725 176.094 0.016 0.000 1.034 424 V CA 0.159 62.468 62.300 0.015 0.000 0.865 424 V CB 1.228 33.059 31.823 0.014 0.000 0.995 424 V HN 1.068 nan 8.190 nan 0.000 0.424 425 G N 3.000 111.811 108.800 0.018 0.000 2.490 425 G HA2 0.529 4.478 3.960 -0.018 0.000 0.308 425 G HA3 0.529 4.478 3.960 -0.018 0.000 0.308 425 G C -1.129 173.784 174.900 0.021 0.000 1.286 425 G CA -0.338 44.773 45.100 0.018 0.000 0.825 425 G HN 0.449 nan 8.290 nan 0.000 0.479 426 T N 0.690 115.256 114.554 0.020 0.000 2.833 426 T HA 0.557 4.896 4.350 -0.018 0.000 0.297 426 T C -0.292 174.422 174.700 0.023 0.000 1.015 426 T CA -0.219 61.895 62.100 0.022 0.000 0.963 426 T CB 1.422 70.305 68.868 0.025 0.000 0.955 426 T HN 0.465 nan 8.240 nan 0.000 0.449 427 V N 3.960 123.885 119.914 0.019 0.000 2.607 427 V HA 0.391 4.500 4.120 -0.018 0.000 0.289 427 V C 0.179 176.283 176.094 0.017 0.000 1.053 427 V CA -0.523 61.790 62.300 0.023 0.000 0.996 427 V CB 1.643 33.483 31.823 0.027 0.000 0.995 427 V HN 0.776 nan 8.190 nan 0.000 0.476 428 Q N 3.614 123.433 119.800 0.031 0.000 2.333 428 Q HA 0.712 5.042 4.340 -0.018 0.000 0.267 428 Q C -1.519 174.513 176.000 0.053 0.000 1.012 428 Q CA -0.439 55.388 55.803 0.040 0.000 0.824 428 Q CB 1.751 30.519 28.738 0.049 0.000 1.290 428 Q HN 0.647 nan 8.270 nan 0.000 0.449 429 L N 1.364 122.626 121.223 0.065 0.000 2.350 429 L HA 0.872 5.201 4.340 -0.018 0.000 0.260 429 L C -0.828 176.153 176.870 0.185 0.000 1.015 429 L CA -1.213 53.695 54.840 0.114 0.000 0.821 429 L CB 2.098 44.197 42.059 0.066 0.000 1.370 429 L HN 0.648 nan 8.230 nan 0.000 0.416 430 A N 1.187 124.126 122.820 0.199 0.000 2.312 430 A HA 0.670 4.980 4.320 -0.018 0.000 0.326 430 A C -1.352 176.355 177.584 0.206 0.000 1.172 430 A CA -0.253 51.892 52.037 0.180 0.000 0.821 430 A CB 0.878 19.946 19.000 0.114 0.000 1.166 430 A HN 0.500 nan 8.150 nan 0.000 0.493 431 F N 2.997 122.914 119.950 -0.055 0.000 2.467 431 F HA 0.664 5.180 4.527 -0.018 0.000 0.336 431 F C -0.695 174.993 175.800 -0.187 0.000 1.123 431 F CA -0.991 56.826 58.000 -0.306 0.000 0.964 431 F CB 1.100 39.830 39.000 -0.450 0.000 1.136 431 F HN 0.427 nan 8.300 nan 0.000 0.447 432 I N 7.689 127.794 120.570 -0.776 0.000 2.312 432 I HA 0.264 4.423 4.170 -0.018 0.000 0.290 432 I C 0.779 176.354 176.117 -0.904 0.000 1.008 432 I CA -0.542 60.419 61.300 -0.565 0.000 1.226 432 I CB 1.595 39.489 38.000 -0.177 0.000 1.371 432 I HN 0.700 nan 8.210 nan 0.000 0.468 433 K N 3.599 123.612 120.400 -0.645 0.000 2.097 433 K HA -0.161 4.148 4.320 -0.018 0.000 0.206 433 K C 1.344 177.731 176.600 -0.355 0.000 1.049 433 K CA 1.473 57.492 56.287 -0.447 0.000 0.933 433 K CB 0.083 32.509 32.500 -0.123 0.000 0.717 433 K HN 0.541 nan 8.250 nan 0.000 0.442 434 E N -0.245 119.705 120.200 -0.417 0.000 2.153 434 E HA -0.159 4.181 4.350 -0.018 0.000 0.194 434 E C 0.998 177.267 176.600 -0.553 0.000 0.988 434 E CA 1.322 57.407 56.400 -0.524 0.000 0.811 434 E CB -0.052 29.199 29.700 -0.748 0.000 0.746 434 E HN 0.474 nan 8.360 nan 0.000 0.466 435 Y N -1.319 118.869 120.300 -0.187 0.000 2.445 435 Y HA 0.255 4.794 4.550 -0.018 0.000 0.247 435 Y C 0.335 176.138 175.900 -0.161 0.000 1.129 435 Y CA -0.356 57.657 58.100 -0.146 0.000 1.251 435 Y CB 0.354 38.738 38.460 -0.126 0.000 1.176 435 Y HN -0.129 nan 8.280 nan 0.000 0.522 436 N N 1.637 120.233 118.700 -0.174 0.000 2.738 436 N HA -0.218 4.511 4.740 -0.018 0.000 0.249 436 N C -0.963 174.486 175.510 -0.101 0.000 1.047 436 N CA 0.523 53.474 53.050 -0.164 0.000 0.707 436 N CB -0.600 37.909 38.487 0.036 0.000 0.937 436 N HN 0.315 nan 8.380 nan 0.000 0.545 437 K N 0.415 120.640 120.400 -0.291 0.000 2.375 437 K HA 0.427 4.736 4.320 -0.018 0.000 0.249 437 K C -0.880 175.612 176.600 -0.181 0.000 0.942 437 K CA -0.637 55.607 56.287 -0.072 0.000 0.806 437 K CB 0.918 33.428 32.500 0.018 0.000 1.227 437 K HN 0.024 nan 8.250 nan 0.000 0.430 438 F N 1.836 121.947 119.950 0.269 0.000 2.415 438 F HA 0.345 4.861 4.527 -0.018 0.000 0.348 438 F C 0.078 176.071 175.800 0.322 0.000 1.119 438 F CA -0.710 57.449 58.000 0.265 0.000 1.069 438 F CB 1.492 40.592 39.000 0.165 0.000 1.124 438 F HN -0.004 nan 8.300 nan 0.000 0.472 439 V N 2.855 122.986 119.914 0.362 0.000 2.864 439 V HA 0.387 4.496 4.120 -0.018 0.000 0.314 439 V C -0.035 176.227 176.094 0.280 0.000 1.073 439 V CA -1.310 61.178 62.300 0.313 0.000 0.956 439 V CB 1.802 33.725 31.823 0.165 0.000 1.023 439 V HN 0.610 nan 8.190 nan 0.000 0.435 440 N N 0.954 119.817 118.700 0.272 0.000 2.235 440 N HA 0.391 5.120 4.740 -0.018 0.000 0.231 440 N C -0.447 175.146 175.510 0.137 0.000 1.330 440 N CA -0.098 53.079 53.050 0.211 0.000 0.898 440 N CB 0.409 39.002 38.487 0.178 0.000 1.151 440 N HN 0.541 nan 8.380 nan 0.000 0.472 441 L N 0.000 121.289 121.223 0.109 0.000 2.949 441 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 441 L CA 0.000 54.889 54.840 0.082 0.000 0.813 441 L CB 0.000 42.105 42.059 0.077 0.000 0.961 441 L HN 0.000 nan 8.230 nan 0.000 0.502