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 3ncz_1_C DATA FIRST_RESID 4 DATA SEQUENCE HMSFEXXFEK MDNLLRDPKS EVNSDCLLDG LDALVYDLDF PALRKNKNID DATA SEQUENCE NFLSRYKDTI NKIRDLRMKA EDYEVVKVIG RGAFGEVQLV RHKSTRKVYA DATA SEQUENCE MKLLSKFEMI KRSDSAFFWE ERDIMAFANS PWVVQLFYAF QDDRYLYMVM DATA SEQUENCE EYMPGGDLVN LMSNYDVPEK WARFYTAEVV LALDAIHSMG FIHRDVKPDN DATA SEQUENCE MLLDKSGHLK LADFGTCMKM NKEGMVRCXT AVGTPDYISP EVLKSQXXXG DATA SEQUENCE YYGRECDWWS VGVFLYEMLV GDTPFYADSL VGTYSKIMNH KNSXXFPDDN DATA SEQUENCE DISKEAKNLI CAFLTDREVR LGRNGVEEIK RHLFFKNDQW AWETLRDTVA DATA SEQUENCE PVVPDLSSDI DTSNFDDLEE XXXXEETFPI PKAFVGNQLP FVGFTYYSNR DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.341 175.328 0.021 0.000 0.993 4 H CA 0.000 56.056 56.048 0.013 0.000 1.023 4 H CB 0.000 29.767 29.762 0.009 0.000 1.292 5 M N 0.733 120.405 119.600 0.121 0.000 2.180 5 M HA 0.674 5.154 4.480 0.000 0.000 0.350 5 M C 0.465 176.811 176.300 0.077 0.000 1.125 5 M CA 0.220 55.574 55.300 0.089 0.000 1.031 5 M CB 2.211 34.848 32.600 0.061 0.000 1.623 5 M HN 0.050 nan 8.290 nan 0.000 0.451 6 S N 0.536 116.294 115.700 0.097 0.000 5.007 6 S HA 0.544 5.015 4.470 0.000 0.000 0.151 6 S C 0.115 174.821 174.600 0.177 0.000 1.182 6 S CA -0.142 58.118 58.200 0.100 0.000 1.145 6 S CB 0.252 63.503 63.200 0.084 0.000 2.073 6 S HN 0.836 nan 8.310 nan 0.000 0.745 7 F N 1.143 121.086 119.950 -0.011 0.000 2.131 7 F HA -0.174 4.353 4.527 0.000 0.000 0.550 7 F C -0.445 175.214 175.800 -0.235 0.000 0.507 7 F CA 1.256 59.214 58.000 -0.072 0.000 1.766 7 F CB -0.334 38.622 39.000 -0.074 0.000 2.541 7 F HN 0.394 nan 8.300 nan 0.000 0.248 12 E N 1.889 122.498 120.200 0.682 0.000 2.164 12 E HA -0.315 4.035 4.350 0.000 0.000 0.206 12 E C 1.681 178.378 176.600 0.162 0.000 1.032 12 E CA 2.012 58.671 56.400 0.431 0.000 0.832 12 E CB -0.282 29.567 29.700 0.249 0.000 0.742 12 E HN 0.171 nan 8.360 nan 0.000 0.460 13 K N 0.873 121.332 120.400 0.099 0.000 1.965 13 K HA -0.147 4.173 4.320 0.000 0.000 0.220 13 K C 1.838 178.438 176.600 -0.000 0.000 1.046 13 K CA 1.541 57.853 56.287 0.041 0.000 0.974 13 K CB -0.322 32.195 32.500 0.029 0.000 0.738 13 K HN 0.159 nan 8.250 nan 0.000 0.444 14 M N 2.086 121.666 119.600 -0.033 0.000 2.696 14 M HA -0.000 4.480 4.480 0.000 0.000 0.220 14 M C -1.029 175.191 176.300 -0.134 0.000 1.133 14 M CA 1.019 56.279 55.300 -0.067 0.000 1.016 14 M CB -0.553 32.007 32.600 -0.066 0.000 1.740 14 M HN 0.096 nan 8.290 nan 0.000 0.502 15 D N -0.535 119.762 120.400 -0.171 0.000 2.945 15 D HA 0.290 4.930 4.640 0.000 0.000 0.366 15 D C 0.303 176.499 176.300 -0.172 0.000 1.352 15 D CA -0.164 53.632 54.000 -0.340 0.000 0.810 15 D CB 0.247 40.495 40.800 -0.919 0.000 1.170 15 D HN 0.260 nan 8.370 nan 0.000 0.461 16 N N -0.421 118.248 118.700 -0.052 0.000 2.508 16 N HA -0.106 4.634 4.740 0.000 0.000 0.304 16 N C 1.044 176.564 175.510 0.017 0.000 0.698 16 N CA 0.420 53.479 53.050 0.014 0.000 0.794 16 N CB -0.308 38.230 38.487 0.086 0.000 2.379 16 N HN 0.156 nan 8.380 nan 0.000 1.282 17 L N 0.300 121.536 121.223 0.022 0.000 2.072 17 L HA 0.374 4.714 4.340 0.000 0.000 0.205 17 L C 1.398 178.274 176.870 0.010 0.000 1.079 17 L CA 1.279 56.132 54.840 0.022 0.000 0.752 17 L CB -0.335 41.741 42.059 0.028 0.000 0.906 17 L HN 0.183 nan 8.230 nan 0.000 0.436 18 L N -0.567 120.653 121.223 -0.005 0.000 4.813 18 L HA -0.239 4.102 4.340 0.000 0.000 0.434 18 L C 0.216 177.086 176.870 -0.001 0.000 1.106 18 L CA 1.151 55.981 54.840 -0.016 0.000 0.991 18 L CB -1.552 40.496 42.059 -0.019 0.000 2.005 18 L HN 0.629 nan 8.230 nan 0.000 0.817 19 R N 1.166 121.672 120.500 0.011 0.000 2.230 19 R HA 0.502 4.842 4.340 0.000 0.000 0.337 19 R C -0.339 175.976 176.300 0.024 0.000 1.063 19 R CA -0.018 56.098 56.100 0.025 0.000 0.935 19 R CB 0.293 30.613 30.300 0.034 0.000 1.121 19 R HN 0.105 nan 8.270 nan 0.000 0.486 20 D N 4.371 124.788 120.400 0.028 0.000 2.381 20 D HA 0.229 4.869 4.640 0.000 0.000 0.245 20 D C -2.097 174.226 176.300 0.038 0.000 1.297 20 D CA -1.875 52.135 54.000 0.016 0.000 0.931 20 D CB 1.646 42.441 40.800 -0.008 0.000 1.334 20 D HN 0.157 nan 8.370 nan 0.000 0.535 21 P HA -0.119 nan 4.420 nan 0.000 0.217 21 P C 0.923 178.286 177.300 0.105 0.000 1.148 21 P CA 1.103 64.313 63.100 0.183 0.000 0.828 21 P CB 0.376 32.273 31.700 0.328 0.000 0.783 22 K N -0.808 119.557 120.400 -0.058 0.000 2.459 22 K HA 0.078 4.398 4.320 0.000 0.000 0.193 22 K C 0.982 177.553 176.600 -0.049 0.000 1.030 22 K CA 0.099 56.318 56.287 -0.113 0.000 1.026 22 K CB -0.154 32.193 32.500 -0.254 0.000 0.809 22 K HN 0.063 nan 8.250 nan 0.000 0.504 23 S N 1.644 117.330 115.700 -0.023 0.000 2.549 23 S HA -0.018 4.452 4.470 0.000 0.000 0.283 23 S C 1.022 175.617 174.600 -0.009 0.000 1.320 23 S CA -0.442 57.743 58.200 -0.025 0.000 1.058 23 S CB 0.676 63.866 63.200 -0.016 0.000 0.882 23 S HN 0.116 nan 8.310 nan 0.000 0.498 24 E N 2.825 122.998 120.200 -0.046 0.000 2.478 24 E HA -0.041 4.309 4.350 0.000 0.000 0.198 24 E C 1.241 177.836 176.600 -0.008 0.000 1.046 24 E CA 0.621 56.987 56.400 -0.057 0.000 0.870 24 E CB -0.208 29.406 29.700 -0.144 0.000 0.818 24 E HN 0.572 nan 8.360 nan 0.000 0.527 25 V N -0.125 119.784 119.914 -0.007 0.000 2.988 25 V HA 0.225 4.345 4.120 0.000 0.000 0.356 25 V C 0.068 176.167 176.094 0.010 0.000 1.380 25 V CA -0.782 61.519 62.300 0.002 0.000 1.184 25 V CB -0.494 31.318 31.823 -0.018 0.000 1.204 25 V HN -0.098 nan 8.190 nan 0.000 0.530 26 N N 1.456 120.173 118.700 0.028 0.000 2.151 26 N HA -0.128 4.613 4.740 0.000 0.000 0.265 26 N C 1.542 177.066 175.510 0.023 0.000 1.254 26 N CA 1.487 54.559 53.050 0.036 0.000 0.823 26 N CB 1.253 39.785 38.487 0.075 0.000 1.061 26 N HN 0.505 nan 8.380 nan 0.000 0.472 27 S N 2.639 118.344 115.700 0.008 0.000 2.429 27 S HA -0.293 4.178 4.470 0.000 0.000 0.251 27 S C 1.127 175.721 174.600 -0.011 0.000 1.104 27 S CA 2.070 60.268 58.200 -0.004 0.000 1.130 27 S CB -0.410 62.785 63.200 -0.008 0.000 1.000 27 S HN 0.724 nan 8.310 nan 0.000 0.449 28 D N 0.469 120.852 120.400 -0.028 0.000 2.103 28 D HA -0.132 4.509 4.640 0.000 0.000 0.190 28 D C 2.272 178.585 176.300 0.021 0.000 0.997 28 D CA 1.704 55.675 54.000 -0.049 0.000 0.833 28 D CB -0.918 39.820 40.800 -0.103 0.000 0.961 28 D HN 0.533 nan 8.370 nan 0.000 0.447 29 C N 0.939 120.275 119.300 0.059 0.000 2.391 29 C HA -0.170 4.291 4.460 0.000 0.000 0.276 29 C C 2.962 177.990 174.990 0.063 0.000 1.217 29 C CA 0.295 59.369 59.018 0.092 0.000 1.766 29 C CB -1.253 26.544 27.740 0.095 0.000 2.046 29 C HN 0.376 nan 8.230 nan 0.000 0.475 30 L N -0.069 121.172 121.223 0.031 0.000 1.976 30 L HA -0.164 4.177 4.340 0.000 0.000 0.209 30 L C 2.585 179.464 176.870 0.015 0.000 1.071 30 L CA 1.600 56.450 54.840 0.015 0.000 0.746 30 L CB -0.775 41.284 42.059 -0.000 0.000 0.890 30 L HN 0.335 nan 8.230 nan 0.000 0.432 31 L N -0.232 120.998 121.223 0.011 0.000 2.137 31 L HA -0.293 4.047 4.340 0.000 0.000 0.213 31 L C 2.115 179.001 176.870 0.027 0.000 1.085 31 L CA 1.271 56.117 54.840 0.010 0.000 0.760 31 L CB -0.607 41.455 42.059 0.005 0.000 0.893 31 L HN 0.277 nan 8.230 nan 0.000 0.434 32 D N -0.460 119.974 120.400 0.057 0.000 2.144 32 D HA -0.120 4.520 4.640 0.000 0.000 0.200 32 D C 2.130 178.484 176.300 0.090 0.000 0.978 32 D CA 1.368 55.427 54.000 0.099 0.000 0.833 32 D CB -0.233 40.656 40.800 0.149 0.000 0.961 32 D HN 0.320 nan 8.370 nan 0.000 0.470 33 G N 0.547 109.388 108.800 0.069 0.000 2.404 33 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 33 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 33 G C 1.591 176.506 174.900 0.024 0.000 1.189 33 G CA 0.662 45.794 45.100 0.054 0.000 0.789 33 G HN 0.303 nan 8.290 nan 0.000 0.533 34 L N 0.947 122.168 121.223 -0.004 0.000 2.042 34 L HA -0.076 4.264 4.340 0.000 0.000 0.210 34 L C 2.109 178.960 176.870 -0.032 0.000 1.076 34 L CA 2.660 57.484 54.840 -0.027 0.000 0.749 34 L CB -0.635 41.381 42.059 -0.073 0.000 0.893 34 L HN 0.184 nan 8.230 nan 0.000 0.432 35 D N -0.180 120.191 120.400 -0.048 0.000 2.120 35 D HA -0.255 4.385 4.640 0.000 0.000 0.191 35 D C 2.181 178.396 176.300 -0.142 0.000 0.994 35 D CA 2.046 55.966 54.000 -0.134 0.000 0.838 35 D CB -0.459 40.298 40.800 -0.072 0.000 0.976 35 D HN 0.484 nan 8.370 nan 0.000 0.447 36 A N 0.228 123.063 122.820 0.026 0.000 1.896 36 A HA -0.239 4.081 4.320 0.000 0.000 0.220 36 A C 2.293 179.946 177.584 0.116 0.000 1.206 36 A CA 2.232 54.353 52.037 0.140 0.000 0.647 36 A CB -1.246 17.845 19.000 0.153 0.000 0.828 36 A HN 0.406 nan 8.150 nan 0.000 0.455 37 L N 0.069 121.343 121.223 0.086 0.000 1.978 37 L HA -0.187 4.153 4.340 0.000 0.000 0.218 37 L C 2.432 179.385 176.870 0.137 0.000 1.075 37 L CA 2.497 57.403 54.840 0.110 0.000 0.767 37 L CB -0.745 41.342 42.059 0.047 0.000 0.890 37 L HN 0.195 nan 8.230 nan 0.000 0.434 38 V N -0.974 119.010 119.914 0.116 0.000 2.469 38 V HA -0.332 3.788 4.120 0.000 0.000 0.251 38 V C 2.282 178.391 176.094 0.024 0.000 1.064 38 V CA 1.710 64.059 62.300 0.082 0.000 1.066 38 V CB -1.033 30.774 31.823 -0.027 0.000 0.667 38 V HN 0.431 nan 8.190 nan 0.000 0.461 39 Y N 1.024 121.318 120.300 -0.009 0.000 2.060 39 Y HA -0.193 4.357 4.550 0.000 0.000 0.276 39 Y C 2.568 178.315 175.900 -0.255 0.000 1.127 39 Y CA 1.353 59.405 58.100 -0.080 0.000 1.104 39 Y CB -0.996 37.456 38.460 -0.013 0.000 0.983 39 Y HN 0.299 nan 8.280 nan 0.000 0.483 40 D N -0.260 120.135 120.400 -0.009 0.000 2.354 40 D HA -0.129 4.511 4.640 0.000 0.000 0.216 40 D C 2.128 178.282 176.300 -0.243 0.000 0.970 40 D CA 0.855 54.724 54.000 -0.219 0.000 0.905 40 D CB -0.058 40.585 40.800 -0.260 0.000 0.903 40 D HN 0.345 nan 8.370 nan 0.000 0.508 41 L N -0.010 121.137 121.223 -0.126 0.000 2.221 41 L HA -0.001 4.339 4.340 0.000 0.000 0.202 41 L C 0.929 177.667 176.870 -0.221 0.000 1.074 41 L CA 0.103 54.916 54.840 -0.045 0.000 0.795 41 L CB 0.047 42.169 42.059 0.105 0.000 0.960 41 L HN -0.197 nan 8.230 nan 0.000 0.458 42 D N 0.905 121.129 120.400 -0.293 0.000 2.606 42 D HA 0.010 4.650 4.640 0.000 0.000 0.234 42 D C -1.031 175.137 176.300 -0.220 0.000 1.140 42 D CA 0.412 54.306 54.000 -0.177 0.000 1.182 42 D CB -0.465 40.302 40.800 -0.054 0.000 1.130 42 D HN -0.186 nan 8.370 nan 0.000 0.485 43 F N 0.960 120.967 119.950 0.095 0.000 2.588 43 F HA 0.348 4.876 4.527 0.000 0.000 0.310 43 F C -1.413 174.426 175.800 0.065 0.000 1.082 43 F CA -2.708 55.334 58.000 0.070 0.000 0.929 43 F CB 1.192 40.224 39.000 0.054 0.000 1.254 43 F HN -0.077 nan 8.300 nan 0.000 0.455 44 P HA -0.243 nan 4.420 nan 0.000 0.213 44 P C 1.524 178.901 177.300 0.129 0.000 1.176 44 P CA 2.995 66.185 63.100 0.149 0.000 0.919 44 P CB 0.024 31.789 31.700 0.109 0.000 0.791 45 A N -0.587 122.308 122.820 0.125 0.000 1.915 45 A HA -0.238 4.082 4.320 0.000 0.000 0.220 45 A C 2.278 179.927 177.584 0.109 0.000 1.198 45 A CA 2.163 54.261 52.037 0.101 0.000 0.647 45 A CB -1.802 17.256 19.000 0.096 0.000 0.825 45 A HN 0.134 nan 8.150 nan 0.000 0.456 46 L N -2.253 119.059 121.223 0.148 0.000 2.072 46 L HA -0.074 4.267 4.340 0.000 0.000 0.205 46 L C 2.709 179.640 176.870 0.102 0.000 1.079 46 L CA 1.396 56.317 54.840 0.134 0.000 0.752 46 L CB -0.606 41.557 42.059 0.174 0.000 0.906 46 L HN 0.294 nan 8.230 nan 0.000 0.436 47 R N 1.056 121.621 120.500 0.108 0.000 2.211 47 R HA -0.138 4.203 4.340 0.000 0.000 0.240 47 R C 1.706 178.049 176.300 0.071 0.000 1.144 47 R CA 1.001 57.155 56.100 0.090 0.000 0.992 47 R CB -0.104 30.253 30.300 0.094 0.000 0.869 47 R HN 0.352 nan 8.270 nan 0.000 0.462 48 K N 0.363 120.802 120.400 0.066 0.000 2.643 48 K HA -0.036 4.284 4.320 0.000 0.000 0.193 48 K C 0.106 176.731 176.600 0.042 0.000 1.027 48 K CA 0.118 56.435 56.287 0.050 0.000 1.033 48 K CB -0.174 32.354 32.500 0.047 0.000 0.827 48 K HN 0.050 nan 8.250 nan 0.000 0.500 49 N N 1.881 120.608 118.700 0.045 0.000 2.469 49 N HA 0.022 4.762 4.740 0.000 0.000 0.253 49 N C 0.606 176.136 175.510 0.034 0.000 0.970 49 N CA -0.001 53.068 53.050 0.032 0.000 0.940 49 N CB 1.510 40.012 38.487 0.025 0.000 1.128 49 N HN -0.104 nan 8.380 nan 0.000 0.503 50 K N 4.002 124.418 120.400 0.026 0.000 2.044 50 K HA -0.277 4.044 4.320 0.000 0.000 0.224 50 K C 1.240 177.863 176.600 0.038 0.000 1.056 50 K CA 2.112 58.416 56.287 0.029 0.000 0.962 50 K CB -0.063 32.447 32.500 0.018 0.000 0.730 50 K HN 0.595 nan 8.250 nan 0.000 0.453 51 N N 0.548 119.262 118.700 0.024 0.000 2.043 51 N HA -0.209 4.532 4.740 0.000 0.000 0.193 51 N C 2.101 177.647 175.510 0.060 0.000 1.037 51 N CA 1.971 55.036 53.050 0.024 0.000 0.851 51 N CB -0.519 37.955 38.487 -0.021 0.000 1.027 51 N HN 0.273 nan 8.380 nan 0.000 0.422 52 I N 1.625 122.222 120.570 0.044 0.000 2.039 52 I HA -0.287 3.884 4.170 0.000 0.000 0.233 52 I C 2.120 178.337 176.117 0.166 0.000 1.040 52 I CA 1.632 62.986 61.300 0.090 0.000 1.308 52 I CB -0.364 37.677 38.000 0.068 0.000 1.035 52 I HN 0.028 nan 8.210 nan 0.000 0.392 53 D N 0.689 121.156 120.400 0.112 0.000 2.182 53 D HA -0.172 4.469 4.640 0.000 0.000 0.201 53 D C 1.823 178.184 176.300 0.103 0.000 0.986 53 D CA 1.069 55.130 54.000 0.102 0.000 0.847 53 D CB -0.312 40.529 40.800 0.069 0.000 0.942 53 D HN 0.258 nan 8.370 nan 0.000 0.467 54 N N -0.136 118.628 118.700 0.107 0.000 2.104 54 N HA -0.182 4.558 4.740 0.000 0.000 0.190 54 N C 1.634 177.234 175.510 0.150 0.000 1.024 54 N CA 0.521 53.632 53.050 0.102 0.000 0.853 54 N CB -0.688 37.855 38.487 0.093 0.000 1.008 54 N HN 0.242 nan 8.380 nan 0.000 0.424 55 F N 1.521 121.507 119.950 0.060 0.000 2.046 55 F HA -0.059 4.468 4.527 0.000 0.000 0.297 55 F C 1.996 177.885 175.800 0.147 0.000 1.123 55 F CA 1.228 59.299 58.000 0.119 0.000 1.199 55 F CB -0.551 38.489 39.000 0.067 0.000 0.972 55 F HN -0.048 nan 8.300 nan 0.000 0.474 56 L N -0.574 120.685 121.223 0.061 0.000 2.362 56 L HA -0.168 4.172 4.340 0.000 0.000 0.219 56 L C 2.173 178.997 176.870 -0.077 0.000 1.134 56 L CA 1.063 55.864 54.840 -0.066 0.000 0.807 56 L CB -0.603 41.494 42.059 0.064 0.000 0.927 56 L HN 0.115 nan 8.230 nan 0.000 0.447 57 S N -1.152 114.520 115.700 -0.046 0.000 2.486 57 S HA 0.007 4.477 4.470 0.000 0.000 0.220 57 S C 1.972 176.502 174.600 -0.116 0.000 1.011 57 S CA 0.242 58.409 58.200 -0.055 0.000 0.921 57 S CB 0.169 63.358 63.200 -0.019 0.000 0.785 57 S HN 0.320 nan 8.310 nan 0.000 0.517 58 R N -0.181 120.218 120.500 -0.167 0.000 2.100 58 R HA 0.117 4.457 4.340 0.000 0.000 0.220 58 R C 0.741 176.727 176.300 -0.524 0.000 1.091 58 R CA 0.974 56.887 56.100 -0.312 0.000 0.986 58 R CB -0.010 30.109 30.300 -0.302 0.000 0.888 58 R HN 0.367 nan 8.270 nan 0.000 0.444 59 Y N 0.485 120.572 120.300 -0.356 0.000 2.493 59 Y HA 0.120 4.670 4.550 0.000 0.000 0.275 59 Y C 1.735 177.487 175.900 -0.248 0.000 1.183 59 Y CA -0.151 57.737 58.100 -0.353 0.000 1.258 59 Y CB 0.454 38.552 38.460 -0.603 0.000 1.108 59 Y HN -0.082 nan 8.280 nan 0.000 0.521 60 K N 1.377 121.708 120.400 -0.116 0.000 1.965 60 K HA -0.193 4.127 4.320 0.000 0.000 0.214 60 K C 0.745 177.312 176.600 -0.055 0.000 1.046 60 K CA 2.478 58.723 56.287 -0.070 0.000 0.944 60 K CB -0.492 31.974 32.500 -0.058 0.000 0.726 60 K HN 0.354 nan 8.250 nan 0.000 0.441 61 D N -0.084 120.274 120.400 -0.070 0.000 2.092 61 D HA -0.137 4.503 4.640 0.000 0.000 0.193 61 D C 1.880 178.154 176.300 -0.043 0.000 0.994 61 D CA 2.381 56.349 54.000 -0.053 0.000 0.828 61 D CB -0.383 40.380 40.800 -0.062 0.000 0.963 61 D HN 0.350 nan 8.370 nan 0.000 0.450 62 T N 1.031 115.549 114.554 -0.060 0.000 2.607 62 T HA -0.187 4.163 4.350 0.000 0.000 0.267 62 T C 1.906 176.615 174.700 0.016 0.000 1.049 62 T CA 0.572 62.661 62.100 -0.018 0.000 1.162 62 T CB -0.304 68.556 68.868 -0.013 0.000 0.863 62 T HN 0.078 nan 8.240 nan 0.000 0.424 63 I N 2.023 122.611 120.570 0.030 0.000 2.248 63 I HA -0.184 3.987 4.170 0.000 0.000 0.248 63 I C 2.133 178.241 176.117 -0.015 0.000 1.107 63 I CA 1.419 62.720 61.300 0.002 0.000 1.373 63 I CB -0.950 37.028 38.000 -0.037 0.000 1.055 63 I HN 0.260 nan 8.210 nan 0.000 0.418 64 N N 0.737 119.429 118.700 -0.013 0.000 2.084 64 N HA -0.230 4.510 4.740 0.000 0.000 0.190 64 N C 1.837 177.347 175.510 0.000 0.000 1.030 64 N CA 1.179 54.226 53.050 -0.005 0.000 0.849 64 N CB -0.239 38.248 38.487 -0.001 0.000 1.012 64 N HN 0.375 nan 8.380 nan 0.000 0.423 65 K N 0.671 121.070 120.400 -0.002 0.000 2.032 65 K HA -0.202 4.118 4.320 0.000 0.000 0.218 65 K C 1.895 178.499 176.600 0.006 0.000 1.054 65 K CA 1.408 57.696 56.287 0.001 0.000 0.941 65 K CB -0.136 32.364 32.500 -0.001 0.000 0.720 65 K HN -0.057 nan 8.250 nan 0.000 0.449 66 I N 1.749 122.324 120.570 0.009 0.000 2.053 66 I HA -0.350 3.820 4.170 0.000 0.000 0.236 66 I C 2.367 178.493 176.117 0.015 0.000 1.038 66 I CA 1.494 62.803 61.300 0.014 0.000 1.304 66 I CB -1.246 36.761 38.000 0.012 0.000 1.023 66 I HN 0.272 nan 8.210 nan 0.000 0.395 67 R N 0.237 120.742 120.500 0.008 0.000 2.189 67 R HA -0.282 4.058 4.340 0.000 0.000 0.252 67 R C 2.004 178.318 176.300 0.023 0.000 1.134 67 R CA 2.161 58.275 56.100 0.023 0.000 0.954 67 R CB -1.325 28.988 30.300 0.022 0.000 0.890 67 R HN 0.527 nan 8.270 nan 0.000 0.443 68 D N 0.681 121.089 120.400 0.014 0.000 2.103 68 D HA -0.137 4.503 4.640 0.000 0.000 0.190 68 D C 2.182 178.477 176.300 -0.008 0.000 0.997 68 D CA 1.327 55.329 54.000 0.003 0.000 0.833 68 D CB -0.135 40.666 40.800 0.003 0.000 0.961 68 D HN 0.152 nan 8.370 nan 0.000 0.447 69 L N 0.256 121.479 121.223 -0.000 0.000 1.994 69 L HA -0.108 4.232 4.340 0.000 0.000 0.208 69 L C 1.665 178.532 176.870 -0.005 0.000 1.071 69 L CA 0.959 55.798 54.840 -0.002 0.000 0.745 69 L CB -0.528 41.539 42.059 0.013 0.000 0.892 69 L HN -0.037 nan 8.230 nan 0.000 0.431 70 R N 0.178 120.694 120.500 0.026 0.000 2.905 70 R HA 0.017 4.358 4.340 0.000 0.000 0.273 70 R C 0.270 176.536 176.300 -0.057 0.000 1.033 70 R CA -0.300 55.841 56.100 0.068 0.000 1.182 70 R CB 0.141 30.517 30.300 0.127 0.000 1.097 70 R HN 0.096 nan 8.270 nan 0.000 0.504 71 M N 3.022 122.547 119.600 -0.124 0.000 2.303 71 M HA -0.022 4.458 4.480 0.000 0.000 0.350 71 M C -0.331 175.567 176.300 -0.670 0.000 1.518 71 M CA 0.784 55.774 55.300 -0.516 0.000 1.070 71 M CB 0.204 32.351 32.600 -0.755 0.000 1.910 71 M HN 0.380 nan 8.290 nan 0.000 0.458 72 K N 4.520 124.548 120.400 -0.621 0.000 2.400 72 K HA 0.608 4.928 4.320 0.000 0.000 0.246 72 K C -0.152 176.162 176.600 -0.476 0.000 0.995 72 K CA -0.249 55.771 56.287 -0.445 0.000 0.840 72 K CB 1.195 33.615 32.500 -0.134 0.000 1.293 72 K HN 0.616 nan 8.250 nan 0.000 0.445 73 A N 1.101 123.770 122.820 -0.251 0.000 2.070 73 A HA -0.120 4.201 4.320 0.000 0.000 0.220 73 A C 1.475 179.031 177.584 -0.046 0.000 1.159 73 A CA 1.319 53.221 52.037 -0.225 0.000 0.656 73 A CB -0.652 18.180 19.000 -0.280 0.000 0.800 73 A HN 0.845 nan 8.150 nan 0.000 0.453 74 E N 0.089 120.267 120.200 -0.037 0.000 2.472 74 E HA -0.133 4.217 4.350 0.000 0.000 0.200 74 E C 0.316 176.909 176.600 -0.011 0.000 1.046 74 E CA 0.678 57.076 56.400 -0.003 0.000 0.871 74 E CB -0.139 29.558 29.700 -0.004 0.000 0.806 74 E HN 0.509 nan 8.360 nan 0.000 0.533 75 D N -0.451 119.934 120.400 -0.024 0.000 2.355 75 D HA -0.010 4.630 4.640 0.000 0.000 0.218 75 D C -0.488 175.701 176.300 -0.186 0.000 1.004 75 D CA 0.669 54.606 54.000 -0.106 0.000 0.880 75 D CB 0.102 40.745 40.800 -0.262 0.000 0.911 75 D HN 0.210 nan 8.370 nan 0.000 0.528 76 Y N 0.455 120.665 120.300 -0.150 0.000 2.350 76 Y HA 0.245 4.795 4.550 0.000 0.000 0.338 76 Y C 0.341 176.225 175.900 -0.026 0.000 0.961 76 Y CA -1.061 56.990 58.100 -0.081 0.000 1.100 76 Y CB 1.715 40.126 38.460 -0.081 0.000 1.179 76 Y HN -0.306 nan 8.280 nan 0.000 0.454 77 E N 2.857 123.103 120.200 0.075 0.000 2.167 77 E HA 0.307 4.657 4.350 0.000 0.000 0.284 77 E C -1.281 175.363 176.600 0.074 0.000 1.016 77 E CA -0.577 55.857 56.400 0.056 0.000 0.817 77 E CB 1.394 31.107 29.700 0.021 0.000 1.080 77 E HN 0.489 nan 8.360 nan 0.000 0.397 78 V N 6.977 126.927 119.914 0.059 0.000 2.320 78 V HA 0.068 4.188 4.120 0.000 0.000 0.265 78 V C 0.766 176.871 176.094 0.018 0.000 1.048 78 V CA -0.150 62.177 62.300 0.044 0.000 0.865 78 V CB 0.704 32.550 31.823 0.037 0.000 1.043 78 V HN 0.753 nan 8.190 nan 0.000 0.474 79 V N 5.571 125.489 119.914 0.007 0.000 2.216 79 V HA -0.026 4.095 4.120 0.000 0.000 0.243 79 V C 1.077 177.167 176.094 -0.006 0.000 1.044 79 V CA 2.071 64.370 62.300 -0.002 0.000 0.995 79 V CB -0.323 31.491 31.823 -0.016 0.000 0.633 79 V HN 0.896 nan 8.190 nan 0.000 0.446 80 K N -1.067 119.319 120.400 -0.024 0.000 2.543 80 K HA 0.405 4.725 4.320 0.000 0.000 0.255 80 K C -1.479 175.091 176.600 -0.050 0.000 0.934 80 K CA -0.590 55.685 56.287 -0.021 0.000 0.810 80 K CB 2.344 34.845 32.500 0.001 0.000 1.315 80 K HN -0.016 nan 8.250 nan 0.000 0.433 81 V N 5.974 125.861 119.914 -0.044 0.000 2.585 81 V HA 0.061 4.181 4.120 0.000 0.000 0.296 81 V C 1.188 177.227 176.094 -0.091 0.000 1.035 81 V CA 0.355 62.612 62.300 -0.070 0.000 1.084 81 V CB 0.722 32.511 31.823 -0.056 0.000 0.953 81 V HN 0.760 nan 8.190 nan 0.000 0.483 82 I N 1.775 122.244 120.570 -0.169 0.000 4.154 82 I HA 0.699 4.870 4.170 0.000 0.000 0.334 82 I C 0.544 176.494 176.117 -0.279 0.000 1.371 82 I CA 0.178 61.306 61.300 -0.286 0.000 1.110 82 I CB 0.668 38.306 38.000 -0.603 0.000 1.085 82 I HN 0.652 nan 8.210 nan 0.000 0.398 83 G N 1.504 110.204 108.800 -0.167 0.000 2.368 83 G HA2 0.503 4.464 3.960 0.000 0.000 0.293 83 G HA3 0.503 4.464 3.960 0.000 0.000 0.293 83 G C -1.897 172.952 174.900 -0.086 0.000 1.467 83 G CA -0.985 44.047 45.100 -0.114 0.000 0.804 83 G HN 0.257 nan 8.290 nan 0.000 0.535 84 R N 0.054 120.516 120.500 -0.063 0.000 2.512 84 R HA 0.593 4.933 4.340 0.000 0.000 0.291 84 R C 0.371 176.638 176.300 -0.055 0.000 1.097 84 R CA -0.050 56.011 56.100 -0.064 0.000 0.940 84 R CB 1.275 31.538 30.300 -0.062 0.000 1.198 84 R HN 1.048 nan 8.270 nan 0.000 0.429 85 G N 0.976 109.745 108.800 -0.051 0.000 2.510 85 G HA2 0.427 4.387 3.960 0.000 0.000 0.280 85 G HA3 0.427 4.387 3.960 0.000 0.000 0.280 85 G C 0.570 175.422 174.900 -0.080 0.000 1.386 85 G CA 0.026 45.104 45.100 -0.037 0.000 1.047 85 G HN 0.662 nan 8.290 nan 0.000 0.527 86 A N -1.481 121.265 122.820 -0.122 0.000 2.016 86 A HA 0.304 4.624 4.320 0.000 0.000 0.217 86 A C 1.436 178.750 177.584 -0.452 0.000 1.162 86 A CA 0.818 52.647 52.037 -0.346 0.000 0.662 86 A CB -0.170 18.499 19.000 -0.552 0.000 0.812 86 A HN 0.424 nan 8.150 nan 0.000 0.450 87 F N -1.047 118.864 119.950 -0.064 0.000 2.661 87 F HA 0.485 5.012 4.527 0.001 0.000 0.306 87 F C 1.066 176.807 175.800 -0.097 0.000 1.094 87 F CA 0.472 58.442 58.000 -0.049 0.000 1.254 87 F CB 0.816 39.815 39.000 -0.001 0.000 1.040 87 F HN 0.341 nan 8.300 nan 0.000 0.562 88 G N 0.382 109.182 108.800 0.001 0.000 2.336 88 G HA2 0.257 4.218 3.960 0.000 0.000 0.300 88 G HA3 0.257 4.218 3.960 0.000 0.000 0.300 88 G C -1.662 173.164 174.900 -0.123 0.000 1.375 88 G CA -1.146 43.883 45.100 -0.119 0.000 0.885 88 G HN 0.052 nan 8.290 nan 0.000 0.599 89 E N -0.824 119.273 120.200 -0.171 0.000 2.283 89 E HA 0.630 4.980 4.350 0.000 0.000 0.271 89 E C -0.748 175.776 176.600 -0.125 0.000 1.031 89 E CA -0.916 55.405 56.400 -0.132 0.000 0.868 89 E CB 2.481 32.105 29.700 -0.126 0.000 1.094 89 E HN 0.292 nan 8.360 nan 0.000 0.401 90 V N 2.957 122.807 119.914 -0.107 0.000 2.370 90 V HA 0.155 4.276 4.120 0.000 0.000 0.283 90 V C -0.102 175.920 176.094 -0.120 0.000 1.023 90 V CA -0.583 61.655 62.300 -0.103 0.000 0.857 90 V CB 0.878 32.639 31.823 -0.103 0.000 0.985 90 V HN 0.703 nan 8.190 nan 0.000 0.443 91 Q N 4.767 124.509 119.800 -0.097 0.000 2.340 91 Q HA 0.600 4.941 4.340 0.000 0.000 0.268 91 Q C -1.055 174.887 176.000 -0.097 0.000 1.031 91 Q CA -1.050 54.695 55.803 -0.097 0.000 0.804 91 Q CB 2.746 31.448 28.738 -0.059 0.000 1.286 91 Q HN 0.566 nan 8.270 nan 0.000 0.448 92 L N 3.601 124.727 121.223 -0.162 0.000 2.490 92 L HA 0.329 4.669 4.340 0.000 0.000 0.274 92 L C -0.710 176.118 176.870 -0.069 0.000 1.201 92 L CA 0.338 55.053 54.840 -0.208 0.000 0.869 92 L CB 1.017 42.868 42.059 -0.348 0.000 1.123 92 L HN 0.604 nan 8.230 nan 0.000 0.484 93 V N 3.142 123.061 119.914 0.008 0.000 3.147 93 V HA 0.695 4.815 4.120 0.000 0.000 0.306 93 V C -0.885 175.291 176.094 0.136 0.000 1.209 93 V CA -1.041 61.330 62.300 0.119 0.000 1.023 93 V CB 1.885 33.873 31.823 0.274 0.000 1.059 93 V HN 0.969 nan 8.190 nan 0.000 0.435 94 R N 1.649 122.207 120.500 0.097 0.000 2.534 94 R HA 0.449 4.789 4.340 0.000 0.000 0.301 94 R C -1.118 175.176 176.300 -0.009 0.000 0.961 94 R CA -0.692 55.436 56.100 0.046 0.000 0.871 94 R CB 1.248 31.549 30.300 0.002 0.000 1.170 94 R HN 1.103 nan 8.270 nan 0.000 0.446 95 H N 4.490 123.443 119.070 -0.195 0.000 3.017 95 H HA 0.067 4.623 4.556 0.000 0.000 0.276 95 H C 0.318 175.476 175.328 -0.283 0.000 1.062 95 H CA 0.651 56.435 56.048 -0.438 0.000 1.486 95 H CB 0.821 30.384 29.762 -0.332 0.000 1.507 95 H HN 0.655 nan 8.280 nan 0.000 0.508 96 K N 2.386 122.838 120.400 0.087 0.000 2.052 96 K HA -0.213 4.107 4.320 0.000 0.000 0.215 96 K C 1.927 178.458 176.600 -0.115 0.000 1.053 96 K CA 2.374 58.655 56.287 -0.009 0.000 0.934 96 K CB 0.061 32.558 32.500 -0.005 0.000 0.717 96 K HN 0.632 nan 8.250 nan 0.000 0.450 97 S N -0.351 115.204 115.700 -0.241 0.000 2.446 97 S HA -0.021 4.450 4.470 0.000 0.000 0.225 97 S C 1.859 176.188 174.600 -0.451 0.000 1.016 97 S CA 1.073 59.071 58.200 -0.337 0.000 0.943 97 S CB 0.077 63.111 63.200 -0.275 0.000 0.786 97 S HN 0.178 nan 8.310 nan 0.000 0.508 98 T N 0.926 115.032 114.554 -0.747 0.000 3.037 98 T HA 0.254 4.604 4.350 0.000 0.000 0.252 98 T C 0.355 174.897 174.700 -0.263 0.000 1.073 98 T CA -0.095 61.717 62.100 -0.479 0.000 1.091 98 T CB 0.086 68.650 68.868 -0.505 0.000 0.935 98 T HN 0.170 nan 8.240 nan 0.000 0.488 99 R N 0.370 120.735 120.500 -0.224 0.000 3.922 99 R HA -0.104 4.236 4.340 0.000 0.000 0.447 99 R C -0.194 176.037 176.300 -0.114 0.000 1.035 99 R CA 0.775 56.798 56.100 -0.127 0.000 1.289 99 R CB -1.880 28.356 30.300 -0.107 0.000 1.906 99 R HN 0.395 nan 8.270 nan 0.000 0.540 100 K N 1.028 121.349 120.400 -0.133 0.000 2.219 100 K HA 0.438 4.758 4.320 0.000 0.000 0.258 100 K C 0.429 176.865 176.600 -0.273 0.000 1.008 100 K CA -0.414 55.728 56.287 -0.241 0.000 0.928 100 K CB 1.141 33.435 32.500 -0.343 0.000 0.983 100 K HN -0.124 nan 8.250 nan 0.000 0.484 101 V N 2.871 122.544 119.914 -0.401 0.000 2.444 101 V HA 0.378 4.498 4.120 0.000 0.000 0.294 101 V C -1.114 174.812 176.094 -0.280 0.000 1.022 101 V CA -0.628 61.546 62.300 -0.211 0.000 0.850 101 V CB 0.530 32.325 31.823 -0.047 0.000 0.992 101 V HN 0.645 nan 8.190 nan 0.000 0.426 102 Y N 2.353 122.753 120.300 0.168 0.000 2.790 102 Y HA 0.850 5.401 4.550 0.000 0.000 0.323 102 Y C 0.287 176.270 175.900 0.137 0.000 1.230 102 Y CA -1.391 56.850 58.100 0.234 0.000 1.121 102 Y CB 1.578 40.235 38.460 0.328 0.000 1.328 102 Y HN 0.567 nan 8.280 nan 0.000 0.514 103 A N 1.373 124.399 122.820 0.343 0.000 2.288 103 A HA 0.677 4.998 4.320 0.000 0.000 0.320 103 A C -1.018 176.655 177.584 0.147 0.000 1.217 103 A CA -0.584 51.539 52.037 0.143 0.000 0.840 103 A CB 0.533 19.616 19.000 0.137 0.000 1.179 103 A HN 0.775 nan 8.150 nan 0.000 0.504 104 M N 2.988 122.630 119.600 0.069 0.000 2.114 104 M HA 0.317 4.797 4.480 0.000 0.000 0.332 104 M C -0.251 176.039 176.300 -0.016 0.000 1.014 104 M CA -0.355 54.959 55.300 0.023 0.000 0.956 104 M CB 0.969 33.553 32.600 -0.027 0.000 1.551 104 M HN 0.728 nan 8.290 nan 0.000 0.427 105 K N 5.122 125.510 120.400 -0.020 0.000 2.201 105 K HA 0.571 4.891 4.320 0.000 0.000 0.278 105 K C -1.424 175.105 176.600 -0.118 0.000 1.027 105 K CA -0.467 55.788 56.287 -0.053 0.000 0.909 105 K CB 0.894 33.383 32.500 -0.018 0.000 1.062 105 K HN 0.708 nan 8.250 nan 0.000 0.465 106 L N 5.022 126.138 121.223 -0.179 0.000 2.332 106 L HA 0.564 4.904 4.340 0.000 0.000 0.269 106 L C -0.569 176.113 176.870 -0.314 0.000 1.016 106 L CA -1.300 53.339 54.840 -0.335 0.000 0.809 106 L CB 1.299 43.085 42.059 -0.455 0.000 1.280 106 L HN 0.626 nan 8.230 nan 0.000 0.447 107 L N 1.119 122.111 121.223 -0.386 0.000 2.541 107 L HA 0.201 4.541 4.340 0.000 0.000 0.266 107 L C -0.192 176.631 176.870 -0.079 0.000 0.966 107 L CA -0.148 54.551 54.840 -0.235 0.000 0.871 107 L CB 2.040 43.866 42.059 -0.389 0.000 1.232 107 L HN 0.522 nan 8.230 nan 0.000 0.408 108 S N 2.062 117.840 115.700 0.129 0.000 2.466 108 S HA 0.093 4.564 4.470 0.000 0.000 0.286 108 S C 1.213 175.835 174.600 0.036 0.000 1.221 108 S CA -0.156 58.207 58.200 0.272 0.000 1.091 108 S CB 0.374 63.720 63.200 0.244 0.000 0.956 108 S HN 0.611 nan 8.310 nan 0.000 0.501 109 K N 3.755 124.070 120.400 -0.142 0.000 2.097 109 K HA -0.109 4.212 4.320 0.000 0.000 0.206 109 K C 1.435 178.087 176.600 0.088 0.000 1.049 109 K CA 1.313 57.519 56.287 -0.135 0.000 0.933 109 K CB -0.198 32.249 32.500 -0.087 0.000 0.717 109 K HN 0.683 nan 8.250 nan 0.000 0.442 110 F N 2.850 122.555 119.950 -0.408 0.000 2.010 110 F HA -0.219 4.308 4.527 0.001 0.000 0.296 110 F C 2.084 177.821 175.800 -0.105 0.000 1.146 110 F CA 1.623 59.242 58.000 -0.635 0.000 1.181 110 F CB -0.435 38.057 39.000 -0.847 0.000 0.965 110 F HN -0.031 nan 8.300 nan 0.000 0.480 111 E N -0.071 120.357 120.200 0.380 0.000 2.233 111 E HA -0.324 4.026 4.350 0.000 0.000 0.199 111 E C 2.223 179.140 176.600 0.528 0.000 1.004 111 E CA 1.690 58.297 56.400 0.345 0.000 0.819 111 E CB -0.777 29.037 29.700 0.190 0.000 0.738 111 E HN 0.528 nan 8.360 nan 0.000 0.478 112 M N -0.497 119.406 119.600 0.505 0.000 2.419 112 M HA -0.064 4.417 4.480 0.000 0.000 0.264 112 M C 1.763 178.307 176.300 0.406 0.000 1.082 112 M CA 0.784 56.344 55.300 0.433 0.000 1.119 112 M CB 0.216 32.897 32.600 0.134 0.000 1.398 112 M HN -0.002 nan 8.290 nan 0.000 0.453 113 I N -0.568 120.229 120.570 0.378 0.000 2.810 113 I HA -0.082 4.088 4.170 0.000 0.000 0.262 113 I C 2.079 178.337 176.117 0.234 0.000 1.131 113 I CA 0.718 62.186 61.300 0.281 0.000 1.453 113 I CB -0.372 37.795 38.000 0.279 0.000 1.161 113 I HN 0.169 nan 8.210 nan 0.000 0.444 114 K N 1.051 121.639 120.400 0.313 0.000 2.001 114 K HA -0.223 4.097 4.320 0.000 0.000 0.223 114 K C 0.477 177.216 176.600 0.233 0.000 1.055 114 K CA 1.484 57.983 56.287 0.353 0.000 0.965 114 K CB -0.119 32.688 32.500 0.512 0.000 0.730 114 K HN -0.007 nan 8.250 nan 0.000 0.449 115 R N 1.118 121.761 120.500 0.239 0.000 2.522 115 R HA -0.010 4.330 4.340 0.000 0.000 0.284 115 R C 1.180 177.609 176.300 0.215 0.000 1.032 115 R CA 0.626 56.846 56.100 0.200 0.000 1.049 115 R CB 0.622 31.052 30.300 0.216 0.000 0.956 115 R HN 0.413 nan 8.270 nan 0.000 0.422 116 S N 0.216 116.009 115.700 0.155 0.000 2.584 116 S HA -0.118 4.352 4.470 0.000 0.000 0.240 116 S C 0.367 175.067 174.600 0.167 0.000 0.975 116 S CA 0.377 58.658 58.200 0.136 0.000 0.949 116 S CB -0.202 63.053 63.200 0.091 0.000 0.761 116 S HN 0.501 nan 8.310 nan 0.000 0.536 117 D N 2.680 123.219 120.400 0.231 0.000 2.541 117 D HA 0.317 4.957 4.640 0.000 0.000 0.231 117 D C -0.164 176.317 176.300 0.302 0.000 1.163 117 D CA 0.232 54.396 54.000 0.273 0.000 1.077 117 D CB -0.202 40.831 40.800 0.389 0.000 1.110 117 D HN 0.343 nan 8.370 nan 0.000 0.499 118 S N 0.773 116.621 115.700 0.246 0.000 2.638 118 S HA 0.623 5.093 4.470 0.000 0.000 0.302 118 S C 0.070 174.725 174.600 0.092 0.000 1.096 118 S CA 0.030 58.374 58.200 0.241 0.000 0.953 118 S CB 1.337 64.651 63.200 0.190 0.000 1.107 118 S HN 0.565 nan 8.310 nan 0.000 0.503 119 A N 1.116 123.826 122.820 -0.183 0.000 2.791 119 A HA -0.169 4.151 4.320 0.000 0.000 0.292 119 A C 0.328 177.649 177.584 -0.438 0.000 1.487 119 A CA 1.625 53.303 52.037 -0.598 0.000 0.760 119 A CB -2.757 16.163 19.000 -0.133 0.000 1.031 119 A HN 1.759 nan 8.150 nan 0.000 0.503 120 F N -2.620 117.078 119.950 -0.421 0.000 2.717 120 F HA 0.384 4.911 4.527 0.000 0.000 0.297 120 F C 1.184 176.886 175.800 -0.163 0.000 1.113 120 F CA 0.240 58.127 58.000 -0.188 0.000 1.319 120 F CB -0.639 38.308 39.000 -0.088 0.000 1.097 120 F HN 0.351 nan 8.300 nan 0.000 0.595 121 F N -2.053 117.149 119.950 -1.247 0.000 2.748 121 F HA 0.220 4.747 4.527 0.000 0.000 0.299 121 F C 1.202 176.808 175.800 -0.324 0.000 1.154 121 F CA -0.821 56.569 58.000 -1.017 0.000 1.446 121 F CB -1.513 36.662 39.000 -1.374 0.000 1.112 121 F HN -0.048 nan 8.300 nan 0.000 0.584 122 W N 1.476 122.643 121.300 -0.221 0.000 2.418 122 W HA 0.029 4.690 4.660 0.001 0.000 0.292 122 W C 2.139 178.696 176.519 0.063 0.000 1.213 122 W CA 1.176 58.566 57.345 0.075 0.000 1.283 122 W CB -0.310 29.128 29.460 -0.037 0.000 1.119 122 W HN 0.031 nan 8.180 nan 0.000 0.542 123 E N 0.305 120.638 120.200 0.222 0.000 2.072 123 E HA -0.237 4.114 4.350 0.000 0.000 0.191 123 E C 1.817 178.409 176.600 -0.013 0.000 0.985 123 E CA 1.570 58.034 56.400 0.107 0.000 0.801 123 E CB -0.253 29.507 29.700 0.101 0.000 0.750 123 E HN 0.303 nan 8.360 nan 0.000 0.452 124 E N 1.459 121.703 120.200 0.074 0.000 2.033 124 E HA -0.314 4.037 4.350 0.000 0.000 0.199 124 E C 2.195 178.808 176.600 0.021 0.000 1.011 124 E CA 1.800 58.258 56.400 0.096 0.000 0.815 124 E CB -0.078 29.757 29.700 0.225 0.000 0.755 124 E HN 0.112 nan 8.360 nan 0.000 0.451 125 R N 0.386 120.948 120.500 0.103 0.000 2.080 125 R HA -0.217 4.124 4.340 0.000 0.000 0.236 125 R C 1.769 178.017 176.300 -0.086 0.000 1.137 125 R CA 2.273 58.383 56.100 0.016 0.000 0.943 125 R CB -0.616 29.714 30.300 0.050 0.000 0.846 125 R HN 0.212 nan 8.270 nan 0.000 0.431 126 D N 0.698 121.118 120.400 0.033 0.000 2.126 126 D HA -0.203 4.437 4.640 0.000 0.000 0.190 126 D C 1.938 178.232 176.300 -0.008 0.000 1.001 126 D CA 2.079 56.138 54.000 0.098 0.000 0.841 126 D CB -0.230 40.682 40.800 0.186 0.000 0.949 126 D HN 0.307 nan 8.370 nan 0.000 0.446 127 I N 0.193 120.656 120.570 -0.180 0.000 2.039 127 I HA -0.324 3.846 4.170 0.000 0.000 0.233 127 I C 2.453 178.347 176.117 -0.371 0.000 1.040 127 I CA 1.206 62.291 61.300 -0.357 0.000 1.308 127 I CB -0.534 37.033 38.000 -0.721 0.000 1.035 127 I HN 0.064 nan 8.210 nan 0.000 0.392 128 M N 0.294 119.641 119.600 -0.421 0.000 2.426 128 M HA -0.196 4.285 4.480 0.000 0.000 0.261 128 M C 2.116 178.205 176.300 -0.352 0.000 1.068 128 M CA 1.734 56.839 55.300 -0.325 0.000 1.066 128 M CB -0.483 32.013 32.600 -0.174 0.000 1.399 128 M HN 0.404 nan 8.290 nan 0.000 0.449 129 A N -1.448 121.102 122.820 -0.450 0.000 2.115 129 A HA 0.139 4.459 4.320 0.000 0.000 0.211 129 A C 1.323 178.318 177.584 -0.983 0.000 1.169 129 A CA 0.534 52.100 52.037 -0.785 0.000 0.787 129 A CB 0.004 18.320 19.000 -1.140 0.000 0.858 129 A HN 0.495 nan 8.150 nan 0.000 0.474 130 F N -2.339 117.499 119.950 -0.186 0.000 2.880 130 F HA 0.323 4.850 4.527 0.000 0.000 0.346 130 F C 2.206 177.955 175.800 -0.084 0.000 1.054 130 F CA 0.186 58.115 58.000 -0.119 0.000 1.151 130 F CB 0.260 39.197 39.000 -0.104 0.000 1.066 130 F HN 0.155 nan 8.300 nan 0.000 0.566 131 A N 1.075 123.899 122.820 0.007 0.000 1.927 131 A HA -0.315 4.005 4.320 0.000 0.000 0.220 131 A C 1.281 178.876 177.584 0.019 0.000 1.185 131 A CA 1.862 53.897 52.037 -0.004 0.000 0.639 131 A CB -1.060 17.883 19.000 -0.095 0.000 0.820 131 A HN 0.582 nan 8.150 nan 0.000 0.451 132 N N -1.553 117.140 118.700 -0.013 0.000 2.667 132 N HA -0.163 4.577 4.740 0.000 0.000 0.263 132 N C -0.446 175.065 175.510 0.002 0.000 1.038 132 N CA 1.007 54.056 53.050 -0.002 0.000 0.749 132 N CB -1.290 37.220 38.487 0.038 0.000 0.892 132 N HN 0.638 nan 8.380 nan 0.000 0.546 133 S N 0.482 116.175 115.700 -0.012 0.000 2.540 133 S HA 0.653 5.123 4.470 0.000 0.000 0.275 133 S C -2.015 172.545 174.600 -0.066 0.000 1.123 133 S CA -1.122 57.072 58.200 -0.010 0.000 0.907 133 S CB 1.708 64.950 63.200 0.070 0.000 1.081 133 S HN 0.177 nan 8.310 nan 0.000 0.476 134 P HA 0.069 nan 4.420 nan 0.000 0.230 134 P C 0.420 177.528 177.300 -0.319 0.000 1.158 134 P CA 0.693 63.595 63.100 -0.330 0.000 0.769 134 P CB -0.101 31.265 31.700 -0.558 0.000 0.807 135 W N -0.504 120.803 121.300 0.012 0.000 3.197 135 W HA 0.182 4.842 4.660 0.000 0.000 0.274 135 W C 0.312 176.868 176.519 0.062 0.000 1.297 135 W CA -0.301 57.059 57.345 0.026 0.000 1.662 135 W CB 0.380 29.849 29.460 0.016 0.000 1.106 135 W HN -0.355 nan 8.180 nan 0.000 0.663 136 V N 1.400 121.446 119.914 0.221 0.000 2.409 136 V HA 0.183 4.304 4.120 0.000 0.000 0.291 136 V C 0.380 176.546 176.094 0.119 0.000 1.020 136 V CA -1.242 61.172 62.300 0.191 0.000 0.848 136 V CB 1.447 33.288 31.823 0.031 0.000 0.990 136 V HN -0.296 nan 8.190 nan 0.000 0.430 137 V N 4.987 125.024 119.914 0.204 0.000 2.843 137 V HA -0.025 4.095 4.120 0.000 0.000 0.305 137 V C 0.408 176.502 176.094 -0.000 0.000 1.120 137 V CA 0.571 62.950 62.300 0.133 0.000 1.254 137 V CB 0.716 32.661 31.823 0.204 0.000 0.901 137 V HN 0.944 nan 8.190 nan 0.000 0.503 138 Q N 3.018 122.759 119.800 -0.097 0.000 2.316 138 Q HA 0.566 4.906 4.340 0.000 0.000 0.264 138 Q C -1.011 174.677 176.000 -0.520 0.000 0.987 138 Q CA -0.914 54.697 55.803 -0.321 0.000 0.852 138 Q CB 1.852 30.360 28.738 -0.382 0.000 1.287 138 Q HN 0.694 nan 8.270 nan 0.000 0.448 139 L N 3.020 123.951 121.223 -0.486 0.000 2.312 139 L HA 0.365 4.705 4.340 0.000 0.000 0.281 139 L C -1.009 175.513 176.870 -0.579 0.000 1.070 139 L CA 0.422 55.024 54.840 -0.396 0.000 0.805 139 L CB 0.637 42.557 42.059 -0.231 0.000 1.174 139 L HN 0.794 nan 8.230 nan 0.000 0.434 140 F N 2.822 122.684 119.950 -0.146 0.000 2.680 140 F HA 0.378 4.905 4.527 0.000 0.000 0.290 140 F C -0.450 174.893 175.800 -0.761 0.000 1.114 140 F CA -0.257 57.471 58.000 -0.454 0.000 1.333 140 F CB 0.162 38.819 39.000 -0.572 0.000 1.091 140 F HN 0.298 nan 8.300 nan 0.000 0.606 141 Y N -0.474 119.908 120.300 0.137 0.000 2.544 141 Y HA 0.687 5.237 4.550 0.000 0.000 0.342 141 Y C -0.561 175.421 175.900 0.136 0.000 1.062 141 Y CA -2.201 55.971 58.100 0.121 0.000 1.023 141 Y CB 1.613 40.091 38.460 0.030 0.000 1.308 141 Y HN -0.172 nan 8.280 nan 0.000 0.457 142 A N 3.047 126.078 122.820 0.352 0.000 2.402 142 A HA 0.844 5.165 4.320 0.000 0.000 0.291 142 A C -1.552 176.212 177.584 0.301 0.000 1.051 142 A CA -0.565 51.540 52.037 0.114 0.000 0.716 142 A CB 0.395 19.168 19.000 -0.377 0.000 1.223 142 A HN 0.717 nan 8.150 nan 0.000 0.425 143 F N 0.333 120.446 119.950 0.272 0.000 2.726 143 F HA 0.891 5.418 4.527 0.000 0.000 0.324 143 F C -0.596 175.436 175.800 0.387 0.000 1.140 143 F CA -0.946 57.236 58.000 0.303 0.000 0.964 143 F CB 1.228 40.369 39.000 0.236 0.000 1.399 143 F HN 0.720 nan 8.300 nan 0.000 0.491 144 Q N -0.048 120.055 119.800 0.506 0.000 2.522 144 Q HA 0.602 4.942 4.340 0.000 0.000 0.285 144 Q C -2.336 173.928 176.000 0.440 0.000 0.982 144 Q CA -0.954 55.036 55.803 0.312 0.000 0.805 144 Q CB 2.978 31.773 28.738 0.094 0.000 1.457 144 Q HN 0.775 nan 8.270 nan 0.000 0.394 145 D N -0.294 120.309 120.400 0.339 0.000 2.808 145 D HA 0.190 4.830 4.640 0.000 0.000 0.249 145 D C 0.217 176.588 176.300 0.118 0.000 1.151 145 D CA -0.012 54.194 54.000 0.343 0.000 1.089 145 D CB 0.060 41.075 40.800 0.358 0.000 1.295 145 D HN 0.605 nan 8.370 nan 0.000 0.631 146 D N -0.845 119.458 120.400 -0.162 0.000 2.269 146 D HA -0.090 4.550 4.640 0.000 0.000 0.208 146 D C 1.343 177.482 176.300 -0.267 0.000 0.963 146 D CA 0.784 54.447 54.000 -0.561 0.000 0.864 146 D CB 0.085 40.215 40.800 -1.117 0.000 0.936 146 D HN 0.348 nan 8.370 nan 0.000 0.505 147 R N -1.212 119.103 120.500 -0.308 0.000 2.121 147 R HA 0.198 4.538 4.340 0.000 0.000 0.206 147 R C 0.335 176.207 176.300 -0.712 0.000 1.094 147 R CA 0.368 56.124 56.100 -0.574 0.000 1.055 147 R CB 0.312 30.083 30.300 -0.881 0.000 0.964 147 R HN 0.191 nan 8.270 nan 0.000 0.473 148 Y N 0.157 120.261 120.300 -0.325 0.000 2.570 148 Y HA 0.455 5.005 4.550 0.000 0.000 0.345 148 Y C -0.254 175.139 175.900 -0.844 0.000 1.014 148 Y CA -1.256 56.477 58.100 -0.611 0.000 1.063 148 Y CB 1.850 39.863 38.460 -0.745 0.000 1.272 148 Y HN -0.206 nan 8.280 nan 0.000 0.477 149 L N 2.268 123.033 121.223 -0.763 0.000 2.307 149 L HA 0.392 4.732 4.340 0.000 0.000 0.282 149 L C -1.412 174.942 176.870 -0.859 0.000 1.051 149 L CA -0.713 53.620 54.840 -0.846 0.000 0.804 149 L CB 0.813 42.192 42.059 -1.134 0.000 1.197 149 L HN 0.588 nan 8.230 nan 0.000 0.431 150 Y N 3.296 123.298 120.300 -0.496 0.000 2.341 150 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 150 Y C 0.063 175.739 175.900 -0.374 0.000 0.965 150 Y CA -0.687 57.024 58.100 -0.647 0.000 1.108 150 Y CB 1.724 39.256 38.460 -1.546 0.000 1.180 150 Y HN 0.390 nan 8.280 nan 0.000 0.458 151 M N 4.388 123.944 119.600 -0.074 0.000 2.006 151 M HA 0.314 4.794 4.480 0.000 0.000 0.314 151 M C -1.129 175.188 176.300 0.028 0.000 0.926 151 M CA -0.675 54.635 55.300 0.016 0.000 0.906 151 M CB 1.096 33.734 32.600 0.064 0.000 1.422 151 M HN 0.315 nan 8.290 nan 0.000 0.397 152 V N 5.941 125.888 119.914 0.055 0.000 2.521 152 V HA 0.326 4.446 4.120 0.000 0.000 0.286 152 V C 0.203 176.402 176.094 0.174 0.000 1.034 152 V CA 0.381 62.741 62.300 0.101 0.000 1.045 152 V CB 0.415 32.292 31.823 0.090 0.000 0.974 152 V HN 0.901 nan 8.190 nan 0.000 0.480 153 M N 2.806 122.585 119.600 0.299 0.000 2.414 153 M HA 0.496 4.976 4.480 0.000 0.000 0.287 153 M C -0.381 176.237 176.300 0.529 0.000 1.181 153 M CA -0.731 54.767 55.300 0.329 0.000 0.933 153 M CB 1.779 34.456 32.600 0.129 0.000 1.732 153 M HN 0.593 nan 8.290 nan 0.000 0.486 154 E N 2.671 123.251 120.200 0.633 0.000 3.624 154 E HA -0.198 4.153 4.350 0.000 0.000 0.247 154 E C -1.462 175.401 176.600 0.438 0.000 0.869 154 E CA 0.442 57.198 56.400 0.594 0.000 0.946 154 E CB 0.268 30.195 29.700 0.379 0.000 0.880 154 E HN 0.596 nan 8.360 nan 0.000 0.578 155 Y N 6.216 126.678 120.300 0.271 0.000 2.620 155 Y HA 0.008 4.559 4.550 0.000 0.000 0.330 155 Y C -0.072 175.938 175.900 0.183 0.000 1.186 155 Y CA -0.491 57.730 58.100 0.201 0.000 1.467 155 Y CB 0.536 39.092 38.460 0.160 0.000 1.262 155 Y HN 0.460 nan 8.280 nan 0.000 0.550 156 M N 10.191 129.871 119.600 0.134 0.000 2.111 156 M HA 0.213 4.693 4.480 0.000 0.000 0.351 156 M C -1.916 174.149 176.300 -0.391 0.000 1.214 156 M CA -2.160 53.084 55.300 -0.093 0.000 1.120 156 M CB 0.815 33.494 32.600 0.132 0.000 1.443 156 M HN 0.400 nan 8.290 nan 0.000 0.429 157 P HA 0.007 nan 4.420 nan 0.000 0.225 157 P C 1.510 178.654 177.300 -0.260 0.000 1.156 157 P CA 0.790 63.538 63.100 -0.586 0.000 0.787 157 P CB 0.245 31.688 31.700 -0.428 0.000 0.802 158 G N -0.131 108.556 108.800 -0.189 0.000 2.476 158 G HA2 0.106 4.067 3.960 0.000 0.000 0.218 158 G HA3 0.106 4.067 3.960 0.000 0.000 0.218 158 G C 0.833 175.576 174.900 -0.261 0.000 1.164 158 G CA 0.868 45.869 45.100 -0.165 0.000 0.768 158 G HN 0.633 nan 8.290 nan 0.000 0.560 159 G N -0.293 108.360 108.800 -0.245 0.000 2.592 159 G HA2 0.183 4.143 3.960 0.000 0.000 0.684 159 G HA3 0.183 4.143 3.960 0.000 0.000 0.684 159 G C -0.806 174.074 174.900 -0.034 0.000 1.291 159 G CA 0.065 44.949 45.100 -0.359 0.000 0.891 159 G HN 0.826 nan 8.290 nan 0.000 0.544 160 D N -0.347 120.082 120.400 0.048 0.000 2.340 160 D HA 0.418 5.058 4.640 0.000 0.000 0.251 160 D C 1.661 177.937 176.300 -0.040 0.000 1.080 160 D CA -0.932 53.090 54.000 0.037 0.000 0.971 160 D CB 0.945 41.796 40.800 0.086 0.000 1.137 160 D HN 0.266 nan 8.370 nan 0.000 0.475 161 L N 1.092 122.279 121.223 -0.059 0.000 2.456 161 L HA -0.092 4.249 4.340 0.000 0.000 0.224 161 L C 2.195 179.069 176.870 0.006 0.000 1.148 161 L CA 0.488 55.283 54.840 -0.075 0.000 0.825 161 L CB -0.539 41.504 42.059 -0.026 0.000 0.937 161 L HN 0.378 nan 8.230 nan 0.000 0.450 162 V N 0.223 120.154 119.914 0.030 0.000 2.229 162 V HA -0.290 3.830 4.120 0.000 0.000 0.243 162 V C 2.438 178.559 176.094 0.045 0.000 1.042 162 V CA 1.885 64.221 62.300 0.059 0.000 1.000 162 V CB -0.392 31.469 31.823 0.063 0.000 0.637 162 V HN 0.556 nan 8.190 nan 0.000 0.446 163 N N -0.118 118.600 118.700 0.031 0.000 2.037 163 N HA -0.249 4.491 4.740 0.000 0.000 0.196 163 N C 2.058 177.574 175.510 0.011 0.000 1.034 163 N CA 2.294 55.357 53.050 0.022 0.000 0.861 163 N CB -0.175 38.306 38.487 -0.011 0.000 1.039 163 N HN 0.464 nan 8.380 nan 0.000 0.427 164 L N 0.934 122.121 121.223 -0.060 0.000 1.956 164 L HA -0.207 4.133 4.340 0.000 0.000 0.216 164 L C 2.569 179.438 176.870 -0.000 0.000 1.073 164 L CA 1.570 56.332 54.840 -0.131 0.000 0.762 164 L CB -0.281 41.615 42.059 -0.272 0.000 0.889 164 L HN 0.263 nan 8.230 nan 0.000 0.433 165 M N -0.673 118.943 119.600 0.026 0.000 2.346 165 M HA -0.214 4.266 4.480 0.000 0.000 0.263 165 M C 2.444 178.816 176.300 0.120 0.000 1.064 165 M CA 1.728 57.083 55.300 0.091 0.000 1.083 165 M CB -0.382 32.266 32.600 0.081 0.000 1.399 165 M HN 0.567 nan 8.290 nan 0.000 0.435 166 S N 0.930 116.694 115.700 0.108 0.000 2.348 166 S HA -0.142 4.329 4.470 0.000 0.000 0.221 166 S C 1.560 176.253 174.600 0.154 0.000 1.033 166 S CA 1.423 59.688 58.200 0.108 0.000 1.010 166 S CB -0.429 62.823 63.200 0.087 0.000 0.891 166 S HN 0.567 nan 8.310 nan 0.000 0.442 167 N N -0.342 118.506 118.700 0.245 0.000 2.467 167 N HA 0.098 4.838 4.740 0.000 0.000 0.184 167 N C -0.841 174.920 175.510 0.417 0.000 1.106 167 N CA 0.365 53.613 53.050 0.331 0.000 0.892 167 N CB 0.214 38.950 38.487 0.415 0.000 0.969 167 N HN 0.416 nan 8.380 nan 0.000 0.454 168 Y N -0.090 120.263 120.300 0.089 0.000 2.576 168 Y HA 0.266 4.816 4.550 0.000 0.000 0.346 168 Y C -0.202 175.723 175.900 0.042 0.000 1.018 168 Y CA -1.565 56.595 58.100 0.099 0.000 1.050 168 Y CB 1.012 39.622 38.460 0.251 0.000 1.280 168 Y HN -0.212 nan 8.280 nan 0.000 0.474 169 D N 1.887 122.343 120.400 0.094 0.000 2.639 169 D HA 0.214 4.854 4.640 0.000 0.000 0.233 169 D C -0.583 175.690 176.300 -0.045 0.000 1.161 169 D CA 0.042 54.047 54.000 0.008 0.000 1.003 169 D CB 0.463 41.230 40.800 -0.055 0.000 1.034 169 D HN 0.235 nan 8.370 nan 0.000 0.514 170 V N 4.224 124.178 119.914 0.066 0.000 2.583 170 V HA -0.033 4.087 4.120 0.000 0.000 0.302 170 V C -1.498 174.566 176.094 -0.051 0.000 1.033 170 V CA -0.579 61.770 62.300 0.082 0.000 1.194 170 V CB -0.350 31.624 31.823 0.252 0.000 0.879 170 V HN 0.329 nan 8.190 nan 0.000 0.482 171 P HA 0.300 nan 4.420 nan 0.000 0.282 171 P C 0.526 177.842 177.300 0.027 0.000 1.259 171 P CA -0.617 62.382 63.100 -0.169 0.000 0.826 171 P CB 1.167 32.635 31.700 -0.386 0.000 1.064 172 E N 0.507 120.736 120.200 0.048 0.000 2.333 172 E HA -0.175 4.175 4.350 0.000 0.000 0.198 172 E C 1.466 178.139 176.600 0.122 0.000 1.007 172 E CA 1.090 57.574 56.400 0.140 0.000 0.845 172 E CB 0.006 29.778 29.700 0.120 0.000 0.766 172 E HN 0.475 nan 8.360 nan 0.000 0.507 173 K N 0.179 120.640 120.400 0.101 0.000 1.965 173 K HA -0.160 4.160 4.320 0.000 0.000 0.214 173 K C 1.892 178.729 176.600 0.394 0.000 1.046 173 K CA 1.425 57.825 56.287 0.188 0.000 0.944 173 K CB -0.245 32.363 32.500 0.180 0.000 0.726 173 K HN 0.107 nan 8.250 nan 0.000 0.441 174 W N 0.824 122.169 121.300 0.075 0.000 2.289 174 W HA -0.262 4.398 4.660 0.000 0.000 0.331 174 W C 2.561 179.213 176.519 0.222 0.000 1.283 174 W CA 1.336 58.727 57.345 0.075 0.000 1.252 174 W CB -1.428 28.117 29.460 0.142 0.000 1.153 174 W HN 0.275 nan 8.180 nan 0.000 0.467 175 A N 0.152 123.297 122.820 0.541 0.000 1.906 175 A HA -0.361 3.959 4.320 0.000 0.000 0.222 175 A C 2.188 180.075 177.584 0.506 0.000 1.282 175 A CA 3.136 55.451 52.037 0.462 0.000 0.675 175 A CB -1.293 17.930 19.000 0.371 0.000 0.838 175 A HN 0.374 nan 8.150 nan 0.000 0.469 176 R N -1.960 118.822 120.500 0.469 0.000 2.091 176 R HA -0.165 4.175 4.340 0.000 0.000 0.238 176 R C 2.006 178.609 176.300 0.506 0.000 1.136 176 R CA 1.822 58.232 56.100 0.516 0.000 0.959 176 R CB -0.433 29.999 30.300 0.220 0.000 0.856 176 R HN 0.595 nan 8.270 nan 0.000 0.437 177 F N 0.438 120.512 119.950 0.206 0.000 1.988 177 F HA -0.317 4.211 4.527 0.000 0.000 0.296 177 F C 1.717 177.472 175.800 -0.075 0.000 1.178 177 F CA 1.814 59.756 58.000 -0.097 0.000 1.174 177 F CB -0.852 37.938 39.000 -0.351 0.000 0.963 177 F HN -0.036 nan 8.300 nan 0.000 0.489 178 Y N 1.005 121.575 120.300 0.450 0.000 2.002 178 Y HA -0.343 4.208 4.550 0.000 0.000 0.268 178 Y C 2.836 178.873 175.900 0.229 0.000 1.177 178 Y CA 2.105 60.387 58.100 0.303 0.000 1.111 178 Y CB -1.782 36.924 38.460 0.410 0.000 0.952 178 Y HN 0.148 nan 8.280 nan 0.000 0.491 179 T N -0.016 114.868 114.554 0.550 0.000 2.620 179 T HA -0.342 4.009 4.350 0.000 0.000 0.267 179 T C 2.124 177.024 174.700 0.334 0.000 1.044 179 T CA 2.059 64.483 62.100 0.540 0.000 1.161 179 T CB -0.802 68.445 68.868 0.632 0.000 0.862 179 T HN 0.518 nan 8.240 nan 0.000 0.438 180 A N 0.894 123.858 122.820 0.240 0.000 1.933 180 A HA -0.105 4.215 4.320 0.000 0.000 0.218 180 A C 2.180 179.664 177.584 -0.167 0.000 1.175 180 A CA 1.654 53.716 52.037 0.041 0.000 0.628 180 A CB -0.469 18.393 19.000 -0.231 0.000 0.814 180 A HN 0.599 nan 8.150 nan 0.000 0.444 181 E N -0.355 119.627 120.200 -0.363 0.000 2.106 181 E HA -0.101 4.249 4.350 0.000 0.000 0.192 181 E C 1.880 178.108 176.600 -0.619 0.000 0.984 181 E CA 1.190 57.240 56.400 -0.584 0.000 0.806 181 E CB -0.164 29.292 29.700 -0.406 0.000 0.750 181 E HN 0.427 nan 8.360 nan 0.000 0.458 182 V N 0.892 120.652 119.914 -0.257 0.000 2.626 182 V HA -0.189 3.932 4.120 0.000 0.000 0.252 182 V C 2.211 178.196 176.094 -0.183 0.000 1.067 182 V CA 1.072 63.245 62.300 -0.211 0.000 1.081 182 V CB -0.218 31.557 31.823 -0.081 0.000 0.686 182 V HN 0.127 nan 8.190 nan 0.000 0.468 183 V N -0.228 119.624 119.914 -0.103 0.000 2.407 183 V HA -0.152 3.968 4.120 0.000 0.000 0.245 183 V C 2.256 178.257 176.094 -0.156 0.000 1.041 183 V CA 1.448 63.750 62.300 0.004 0.000 1.040 183 V CB -0.572 31.220 31.823 -0.052 0.000 0.671 183 V HN 0.426 nan 8.190 nan 0.000 0.455 184 L N 0.592 121.583 121.223 -0.387 0.000 2.131 184 L HA -0.142 4.199 4.340 0.000 0.000 0.210 184 L C 2.718 179.179 176.870 -0.683 0.000 1.092 184 L CA 1.552 56.103 54.840 -0.483 0.000 0.759 184 L CB -0.834 40.916 42.059 -0.516 0.000 0.903 184 L HN 0.363 nan 8.230 nan 0.000 0.435 185 A N -0.022 122.229 122.820 -0.949 0.000 1.897 185 A HA -0.078 4.242 4.320 0.000 0.000 0.215 185 A C 2.249 179.665 177.584 -0.280 0.000 1.181 185 A CA 0.984 52.652 52.037 -0.615 0.000 0.620 185 A CB -0.539 18.188 19.000 -0.455 0.000 0.821 185 A HN 0.324 nan 8.150 nan 0.000 0.443 186 L N -0.535 120.518 121.223 -0.283 0.000 2.201 186 L HA -0.161 4.179 4.340 0.000 0.000 0.212 186 L C 2.075 178.649 176.870 -0.493 0.000 1.105 186 L CA 1.677 56.275 54.840 -0.404 0.000 0.775 186 L CB -0.411 41.416 42.059 -0.388 0.000 0.913 186 L HN 0.409 nan 8.230 nan 0.000 0.440 187 D N -0.341 120.002 120.400 -0.096 0.000 2.249 187 D HA -0.059 4.582 4.640 0.000 0.000 0.205 187 D C 2.118 178.457 176.300 0.064 0.000 0.962 187 D CA 0.998 55.062 54.000 0.107 0.000 0.860 187 D CB 0.350 41.240 40.800 0.150 0.000 0.955 187 D HN 0.202 nan 8.370 nan 0.000 0.505 188 A N 0.860 123.689 122.820 0.015 0.000 1.858 188 A HA -0.141 4.179 4.320 0.000 0.000 0.216 188 A C 2.174 179.810 177.584 0.087 0.000 1.190 188 A CA 1.026 53.121 52.037 0.096 0.000 0.617 188 A CB -0.714 18.390 19.000 0.175 0.000 0.827 188 A HN 0.240 nan 8.150 nan 0.000 0.443 189 I N 0.080 120.664 120.570 0.022 0.000 2.118 189 I HA -0.301 3.870 4.170 0.000 0.000 0.241 189 I C 2.291 178.499 176.117 0.151 0.000 1.070 189 I CA 2.148 63.486 61.300 0.065 0.000 1.327 189 I CB -1.963 36.031 38.000 -0.010 0.000 1.034 189 I HN 0.518 nan 8.210 nan 0.000 0.405 190 H N -0.238 118.896 119.070 0.105 0.000 2.390 190 H HA -0.141 4.415 4.556 0.000 0.000 0.298 190 H C 2.473 177.849 175.328 0.079 0.000 1.106 190 H CA 1.491 57.587 56.048 0.080 0.000 1.297 190 H CB -0.013 29.778 29.762 0.049 0.000 1.375 190 H HN 0.242 nan 8.280 nan 0.000 0.509 191 S N 0.279 116.102 115.700 0.205 0.000 2.423 191 S HA -0.083 4.387 4.470 0.000 0.000 0.231 191 S C 1.694 176.358 174.600 0.107 0.000 1.014 191 S CA 0.857 59.137 58.200 0.134 0.000 0.965 191 S CB -0.025 63.245 63.200 0.117 0.000 0.785 191 S HN 0.348 nan 8.310 nan 0.000 0.495 192 M N 0.765 120.458 119.600 0.155 0.000 2.691 192 M HA 0.181 4.661 4.480 0.000 0.000 0.227 192 M C 1.146 177.449 176.300 0.005 0.000 1.120 192 M CA 0.272 55.671 55.300 0.164 0.000 1.034 192 M CB -0.256 32.541 32.600 0.328 0.000 1.675 192 M HN 0.315 nan 8.290 nan 0.000 0.514 193 G N 1.282 110.073 108.800 -0.015 0.000 2.272 193 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 193 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 193 G C -0.434 174.260 174.900 -0.343 0.000 1.067 193 G CA -0.158 44.839 45.100 -0.172 0.000 0.902 193 G HN 0.465 nan 8.290 nan 0.000 0.500 194 F N -1.218 118.784 119.950 0.087 0.000 2.603 194 F HA 0.759 5.287 4.527 0.000 0.000 0.317 194 F C 0.614 176.502 175.800 0.147 0.000 1.066 194 F CA -1.286 56.769 58.000 0.091 0.000 0.941 194 F CB 1.735 40.784 39.000 0.081 0.000 1.291 194 F HN -0.008 nan 8.300 nan 0.000 0.472 195 I N 1.561 122.348 120.570 0.361 0.000 2.603 195 I HA 0.208 4.378 4.170 0.000 0.000 0.300 195 I C 0.594 176.851 176.117 0.233 0.000 1.017 195 I CA -0.628 60.840 61.300 0.282 0.000 1.098 195 I CB 2.070 40.197 38.000 0.212 0.000 1.279 195 I HN 0.745 nan 8.210 nan 0.000 0.437 196 H N 5.317 124.435 119.070 0.081 0.000 2.355 196 H HA 0.093 4.649 4.556 0.000 0.000 0.303 196 H C 0.875 176.225 175.328 0.037 0.000 1.061 196 H CA 1.476 57.548 56.048 0.039 0.000 1.368 196 H CB 0.574 30.302 29.762 -0.057 0.000 1.412 196 H HN 0.601 nan 8.280 nan 0.000 0.523 197 R N -0.679 119.890 120.500 0.116 0.000 3.902 197 R HA -0.202 4.138 4.340 0.000 0.000 0.445 197 R C -0.388 175.950 176.300 0.062 0.000 0.709 197 R CA 1.527 57.667 56.100 0.068 0.000 1.607 197 R CB -1.524 28.820 30.300 0.074 0.000 2.233 197 R HN 0.332 nan 8.270 nan 0.000 0.430 198 D N 0.956 121.435 120.400 0.131 0.000 2.513 198 D HA 0.292 4.932 4.640 0.000 0.000 0.295 198 D C -0.968 175.425 176.300 0.155 0.000 1.202 198 D CA -0.255 53.814 54.000 0.115 0.000 0.849 198 D CB 0.897 41.701 40.800 0.007 0.000 1.116 198 D HN 0.024 nan 8.370 nan 0.000 0.502 199 V N 3.234 123.151 119.914 0.005 0.000 2.406 199 V HA 0.550 4.670 4.120 0.000 0.000 0.272 199 V C 0.091 175.925 176.094 -0.433 0.000 1.043 199 V CA -0.334 61.826 62.300 -0.233 0.000 0.915 199 V CB 0.765 32.453 31.823 -0.225 0.000 0.988 199 V HN 0.471 nan 8.190 nan 0.000 0.466 200 K N 3.606 123.657 120.400 -0.581 0.000 2.610 200 K HA 0.414 4.734 4.320 0.000 0.000 0.267 200 K C -3.034 173.244 176.600 -0.536 0.000 0.943 200 K CA -1.453 54.333 56.287 -0.835 0.000 0.862 200 K CB 1.557 33.549 32.500 -0.846 0.000 1.376 200 K HN 0.128 nan 8.250 nan 0.000 0.412 201 P HA -0.177 nan 4.420 nan 0.000 0.218 201 P C -0.016 177.208 177.300 -0.126 0.000 1.146 201 P CA 1.395 64.394 63.100 -0.168 0.000 0.813 201 P CB 0.037 31.815 31.700 0.130 0.000 0.778 202 D N -1.423 118.905 120.400 -0.119 0.000 2.221 202 D HA -0.138 4.503 4.640 0.000 0.000 0.204 202 D C 1.556 177.802 176.300 -0.090 0.000 0.982 202 D CA 0.911 54.872 54.000 -0.066 0.000 0.857 202 D CB -0.384 40.384 40.800 -0.053 0.000 0.934 202 D HN 0.122 nan 8.370 nan 0.000 0.475 203 N N -0.572 118.028 118.700 -0.167 0.000 2.299 203 N HA 0.131 4.872 4.740 0.000 0.000 0.187 203 N C -0.337 175.053 175.510 -0.200 0.000 1.099 203 N CA 0.185 53.122 53.050 -0.188 0.000 0.867 203 N CB 0.384 38.728 38.487 -0.239 0.000 0.974 203 N HN 0.234 nan 8.380 nan 0.000 0.477 204 M N 1.228 120.713 119.600 -0.192 0.000 2.180 204 M HA 0.376 4.857 4.480 0.000 0.000 0.350 204 M C -0.311 175.956 176.300 -0.055 0.000 1.125 204 M CA -0.085 55.123 55.300 -0.153 0.000 1.031 204 M CB 2.006 34.470 32.600 -0.226 0.000 1.623 204 M HN -0.264 nan 8.290 nan 0.000 0.451 205 L N 3.445 124.672 121.223 0.007 0.000 2.271 205 L HA 0.749 5.089 4.340 0.000 0.000 0.265 205 L C -0.880 176.033 176.870 0.072 0.000 1.013 205 L CA -1.164 53.713 54.840 0.061 0.000 0.820 205 L CB 1.920 44.050 42.059 0.118 0.000 1.352 205 L HN 0.662 nan 8.230 nan 0.000 0.443 206 L N 0.391 121.650 121.223 0.059 0.000 2.386 206 L HA 0.377 4.717 4.340 0.000 0.000 0.271 206 L C -1.115 175.770 176.870 0.024 0.000 0.993 206 L CA -0.987 53.885 54.840 0.053 0.000 0.819 206 L CB 2.080 44.140 42.059 0.000 0.000 1.294 206 L HN 0.547 nan 8.230 nan 0.000 0.414 207 D N 0.850 121.280 120.400 0.049 0.000 2.354 207 D HA 0.073 4.713 4.640 0.000 0.000 0.247 207 D C 0.853 177.139 176.300 -0.023 0.000 1.138 207 D CA -0.858 53.147 54.000 0.008 0.000 0.958 207 D CB 0.733 41.555 40.800 0.036 0.000 1.144 207 D HN 0.596 nan 8.370 nan 0.000 0.458 208 K N -0.584 119.780 120.400 -0.059 0.000 2.448 208 K HA -0.215 4.105 4.320 0.000 0.000 0.200 208 K C 0.677 177.262 176.600 -0.025 0.000 1.045 208 K CA 1.580 57.831 56.287 -0.060 0.000 0.933 208 K CB -0.440 32.025 32.500 -0.060 0.000 0.755 208 K HN 0.336 nan 8.250 nan 0.000 0.481 209 S N -0.984 114.725 115.700 0.014 0.000 2.601 209 S HA 0.343 4.813 4.470 0.000 0.000 0.244 209 S C 1.022 175.640 174.600 0.030 0.000 1.001 209 S CA -0.214 58.011 58.200 0.041 0.000 0.984 209 S CB 0.514 63.771 63.200 0.095 0.000 0.842 209 S HN 0.582 nan 8.310 nan 0.000 0.474 210 G N 1.358 110.152 108.800 -0.009 0.000 2.153 210 G HA2 -0.240 3.721 3.960 0.000 0.000 0.252 210 G HA3 -0.240 3.721 3.960 0.000 0.000 0.252 210 G C 0.010 174.894 174.900 -0.027 0.000 0.994 210 G CA 0.355 45.414 45.100 -0.068 0.000 0.698 210 G HN 0.665 nan 8.290 nan 0.000 0.521 211 H N -1.246 117.897 119.070 0.122 0.000 2.517 211 H HA 0.613 5.169 4.556 0.000 0.000 0.346 211 H C 0.357 175.817 175.328 0.220 0.000 1.222 211 H CA -0.233 55.948 56.048 0.222 0.000 1.314 211 H CB 1.880 31.710 29.762 0.112 0.000 1.609 211 H HN 0.262 nan 8.280 nan 0.000 0.571 212 L N 1.287 122.795 121.223 0.473 0.000 2.322 212 L HA 0.381 4.721 4.340 0.000 0.000 0.279 212 L C -0.781 176.328 176.870 0.398 0.000 1.036 212 L CA -0.290 54.782 54.840 0.386 0.000 0.807 212 L CB 0.655 42.936 42.059 0.370 0.000 1.226 212 L HN 0.523 nan 8.230 nan 0.000 0.433 213 K N 4.261 124.812 120.400 0.251 0.000 2.509 213 K HA 0.555 4.876 4.320 0.000 0.000 0.266 213 K C -1.650 175.026 176.600 0.127 0.000 0.987 213 K CA -0.756 55.674 56.287 0.239 0.000 0.868 213 K CB 2.195 34.805 32.500 0.184 0.000 1.421 213 K HN 0.450 nan 8.250 nan 0.000 0.444 214 L N 1.192 122.494 121.223 0.131 0.000 2.309 214 L HA 0.446 4.787 4.340 0.000 0.000 0.282 214 L C 0.428 177.256 176.870 -0.071 0.000 1.036 214 L CA -0.066 54.737 54.840 -0.062 0.000 0.806 214 L CB 1.657 43.635 42.059 -0.135 0.000 1.220 214 L HN 0.934 nan 8.230 nan 0.000 0.429 215 A N 1.877 124.559 122.820 -0.231 0.000 2.419 215 A HA 0.199 4.519 4.320 0.000 0.000 0.233 215 A C -0.031 177.452 177.584 -0.168 0.000 1.217 215 A CA 0.062 52.049 52.037 -0.084 0.000 0.944 215 A CB 0.073 19.075 19.000 0.004 0.000 1.025 215 A HN 0.709 nan 8.150 nan 0.000 0.524 216 D N -1.985 118.127 120.400 -0.480 0.000 2.879 216 D HA 0.604 5.244 4.640 0.000 0.000 0.236 216 D C -0.807 175.132 176.300 -0.601 0.000 1.171 216 D CA -0.389 53.426 54.000 -0.308 0.000 0.868 216 D CB 0.994 41.712 40.800 -0.136 0.000 1.598 216 D HN 0.018 nan 8.370 nan 0.000 0.497 217 F N 1.822 121.807 119.950 0.060 0.000 2.815 217 F HA 0.328 4.855 4.527 0.000 0.000 0.323 217 F C 1.807 177.582 175.800 -0.042 0.000 1.151 217 F CA -0.715 57.265 58.000 -0.034 0.000 1.191 217 F CB 1.141 40.115 39.000 -0.044 0.000 1.069 217 F HN 0.543 nan 8.300 nan 0.000 0.514 218 G N 0.557 109.432 108.800 0.125 0.000 2.450 218 G HA2 -0.279 3.682 3.960 0.000 0.000 0.220 218 G HA3 -0.279 3.682 3.960 0.000 0.000 0.220 218 G C 1.739 176.661 174.900 0.036 0.000 1.130 218 G CA 1.817 47.018 45.100 0.169 0.000 0.760 218 G HN 0.398 nan 8.290 nan 0.000 0.557 219 T N -1.910 112.575 114.554 -0.115 0.000 3.023 219 T HA 0.018 4.368 4.350 0.000 0.000 0.266 219 T C 1.348 175.993 174.700 -0.091 0.000 1.093 219 T CA 0.208 62.231 62.100 -0.129 0.000 1.129 219 T CB -0.728 68.024 68.868 -0.193 0.000 0.899 219 T HN 0.119 nan 8.240 nan 0.000 0.491 220 C N 2.128 121.356 119.300 -0.121 0.000 2.502 220 C HA 0.448 4.908 4.460 0.000 0.000 0.404 220 C C 0.350 175.414 174.990 0.124 0.000 1.409 220 C CA -0.348 58.663 59.018 -0.013 0.000 1.648 220 C CB -1.262 26.438 27.740 -0.067 0.000 2.571 220 C HN 0.756 nan 8.230 nan 0.000 0.601 221 M N 3.407 123.140 119.600 0.222 0.000 2.326 221 M HA 0.384 4.864 4.480 0.000 0.000 0.292 221 M C -0.593 175.881 176.300 0.289 0.000 1.081 221 M CA -0.381 55.060 55.300 0.235 0.000 0.919 221 M CB 0.995 33.676 32.600 0.135 0.000 1.634 221 M HN 0.619 nan 8.290 nan 0.000 0.451 222 K N 5.185 125.721 120.400 0.226 0.000 2.416 222 K HA 0.350 4.670 4.320 0.000 0.000 0.283 222 K C -0.598 175.961 176.600 -0.069 0.000 1.037 222 K CA -0.112 56.142 56.287 -0.054 0.000 0.995 222 K CB 0.506 32.897 32.500 -0.181 0.000 0.938 222 K HN 0.811 nan 8.250 nan 0.000 0.475 223 M N 3.408 122.943 119.600 -0.108 0.000 2.233 223 M HA 0.224 4.704 4.480 0.000 0.000 0.355 223 M C -0.180 176.060 176.300 -0.101 0.000 1.191 223 M CA -0.424 54.833 55.300 -0.072 0.000 1.101 223 M CB 0.987 33.565 32.600 -0.037 0.000 1.592 223 M HN 0.655 nan 8.290 nan 0.000 0.461 224 N N 2.852 121.503 118.700 -0.081 0.000 2.328 224 N HA 0.216 4.956 4.740 0.000 0.000 0.277 224 N C 0.205 175.666 175.510 -0.082 0.000 1.286 224 N CA -0.978 52.022 53.050 -0.084 0.000 0.949 224 N CB 0.634 39.077 38.487 -0.073 0.000 1.136 224 N HN 0.586 nan 8.380 nan 0.000 0.550 225 K N 0.492 120.846 120.400 -0.077 0.000 2.059 225 K HA -0.223 4.097 4.320 0.000 0.000 0.212 225 K C 1.502 178.062 176.600 -0.067 0.000 1.050 225 K CA 1.926 58.172 56.287 -0.068 0.000 0.927 225 K CB -0.553 31.909 32.500 -0.063 0.000 0.714 225 K HN 0.661 nan 8.250 nan 0.000 0.447 226 E N -0.622 119.531 120.200 -0.079 0.000 2.478 226 E HA -0.015 4.336 4.350 0.000 0.000 0.198 226 E C 1.039 177.599 176.600 -0.068 0.000 1.046 226 E CA 0.452 56.804 56.400 -0.080 0.000 0.870 226 E CB -0.028 29.603 29.700 -0.116 0.000 0.818 226 E HN 0.538 nan 8.360 nan 0.000 0.527 227 G N 0.645 109.406 108.800 -0.065 0.000 2.176 227 G HA2 -0.257 3.704 3.960 0.000 0.000 0.253 227 G HA3 -0.257 3.704 3.960 0.000 0.000 0.253 227 G C 0.249 175.120 174.900 -0.048 0.000 0.979 227 G CA 0.251 45.318 45.100 -0.054 0.000 0.641 227 G HN 0.057 nan 8.290 nan 0.000 0.530 228 M N 0.008 119.571 119.600 -0.062 0.000 2.598 228 M HA 0.769 5.249 4.480 0.000 0.000 0.317 228 M C -0.025 176.238 176.300 -0.062 0.000 1.201 228 M CA -1.005 54.263 55.300 -0.052 0.000 0.971 228 M CB 1.728 34.281 32.600 -0.077 0.000 1.657 228 M HN 0.287 nan 8.290 nan 0.000 0.470 229 V N 2.675 122.529 119.914 -0.099 0.000 2.638 229 V HA 0.568 4.689 4.120 0.000 0.000 0.306 229 V C -0.945 174.977 176.094 -0.286 0.000 1.052 229 V CA -0.742 61.468 62.300 -0.149 0.000 0.885 229 V CB 2.372 34.113 31.823 -0.137 0.000 0.999 229 V HN 0.932 nan 8.190 nan 0.000 0.424 230 R N 5.170 125.597 120.500 -0.122 0.000 2.346 230 R HA 0.738 5.078 4.340 0.000 0.000 0.311 230 R C -1.159 174.998 176.300 -0.239 0.000 0.983 230 R CA -0.175 55.806 56.100 -0.198 0.000 0.880 230 R CB 1.278 31.502 30.300 -0.128 0.000 1.100 230 R HN 0.830 nan 8.270 nan 0.000 0.453 234 A N 2.969 125.820 122.820 0.053 0.000 3.046 234 A HA 0.523 4.844 4.320 0.000 0.000 0.259 234 A C 0.451 178.062 177.584 0.045 0.000 1.843 234 A CA -0.119 51.948 52.037 0.050 0.000 1.451 234 A CB -1.000 18.023 19.000 0.038 0.000 1.025 234 A HN 0.765 nan 8.150 nan 0.000 0.625 235 V N 1.231 121.182 119.914 0.062 0.000 2.488 235 V HA 0.641 4.761 4.120 0.000 0.000 0.277 235 V C 0.931 177.044 176.094 0.032 0.000 1.046 235 V CA 1.173 63.502 62.300 0.048 0.000 0.986 235 V CB 0.551 32.413 31.823 0.065 0.000 0.989 235 V HN 1.116 nan 8.190 nan 0.000 0.475 236 G N 4.328 113.140 108.800 0.022 0.000 2.367 236 G HA2 0.393 4.353 3.960 0.000 0.000 0.272 236 G HA3 0.393 4.353 3.960 0.000 0.000 0.272 236 G C -0.853 174.076 174.900 0.048 0.000 1.271 236 G CA -0.155 44.962 45.100 0.029 0.000 0.893 236 G HN 0.575 nan 8.290 nan 0.000 0.485 237 T N 2.236 116.847 114.554 0.094 0.000 2.991 237 T HA 0.599 4.949 4.350 0.000 0.000 0.303 237 T C -1.904 172.900 174.700 0.173 0.000 1.015 237 T CA -0.515 61.659 62.100 0.124 0.000 1.007 237 T CB 2.485 71.438 68.868 0.143 0.000 1.034 237 T HN 0.331 nan 8.240 nan 0.000 0.446 238 P HA -0.264 nan 4.420 nan 0.000 0.233 238 P C 1.067 178.455 177.300 0.146 0.000 0.801 238 P CA 1.410 64.593 63.100 0.138 0.000 1.108 238 P CB 0.020 31.792 31.700 0.121 0.000 0.711 239 D N -2.118 118.344 120.400 0.103 0.000 2.347 239 D HA -0.242 4.398 4.640 0.000 0.000 0.189 239 D C 1.974 178.292 176.300 0.030 0.000 1.020 239 D CA 1.913 55.909 54.000 -0.006 0.000 0.875 239 D CB -1.192 39.444 40.800 -0.273 0.000 0.928 239 D HN 0.445 nan 8.370 nan 0.000 0.454 240 Y N 0.134 120.561 120.300 0.212 0.000 2.269 240 Y HA 0.197 4.747 4.550 0.000 0.000 0.294 240 Y C 1.499 177.596 175.900 0.330 0.000 1.120 240 Y CA -0.437 57.819 58.100 0.260 0.000 1.159 240 Y CB -0.230 38.333 38.460 0.171 0.000 1.024 240 Y HN -0.042 nan 8.280 nan 0.000 0.532 241 I N 1.184 121.947 120.570 0.322 0.000 3.224 241 I HA -0.204 3.966 4.170 0.000 0.000 0.306 241 I C 0.554 176.644 176.117 -0.044 0.000 1.231 241 I CA 0.674 62.049 61.300 0.124 0.000 1.421 241 I CB 0.424 38.445 38.000 0.035 0.000 1.315 241 I HN 0.228 nan 8.210 nan 0.000 0.581 242 S N 6.110 121.616 115.700 -0.324 0.000 2.568 242 S HA 0.539 5.009 4.470 0.000 0.000 0.302 242 S C -1.820 172.343 174.600 -0.729 0.000 1.082 242 S CA -1.223 56.457 58.200 -0.867 0.000 1.009 242 S CB 1.847 64.662 63.200 -0.641 0.000 1.069 242 S HN 0.490 nan 8.310 nan 0.000 0.500 243 P HA -0.145 nan 4.420 nan 0.000 0.215 243 P C 0.781 177.862 177.300 -0.365 0.000 1.153 243 P CA 1.525 64.279 63.100 -0.577 0.000 0.853 243 P CB -0.045 31.303 31.700 -0.586 0.000 0.788 244 E N 0.120 120.117 120.200 -0.339 0.000 2.047 244 E HA -0.095 4.255 4.350 0.000 0.000 0.191 244 E C 2.255 178.727 176.600 -0.214 0.000 0.987 244 E CA 0.619 56.909 56.400 -0.183 0.000 0.799 244 E CB -1.765 27.874 29.700 -0.102 0.000 0.752 244 E HN -0.025 nan 8.360 nan 0.000 0.449 245 V N 0.750 120.373 119.914 -0.485 0.000 2.324 245 V HA -0.247 3.873 4.120 0.000 0.000 0.250 245 V C 2.114 178.033 176.094 -0.291 0.000 1.060 245 V CA 1.626 63.487 62.300 -0.732 0.000 1.042 245 V CB -0.364 31.006 31.823 -0.756 0.000 0.650 245 V HN 0.216 nan 8.190 nan 0.000 0.450 246 L N 0.756 121.826 121.223 -0.254 0.000 2.044 246 L HA -0.048 4.292 4.340 0.000 0.000 0.205 246 L C 1.837 178.674 176.870 -0.055 0.000 1.075 246 L CA 1.717 56.472 54.840 -0.141 0.000 0.747 246 L CB -0.773 41.137 42.059 -0.248 0.000 0.903 246 L HN 0.485 nan 8.230 nan 0.000 0.435 247 K N -0.328 120.023 120.400 -0.081 0.000 2.480 247 K HA 0.237 4.558 4.320 0.000 0.000 0.241 247 K C -0.571 176.033 176.600 0.007 0.000 1.261 247 K CA 0.187 56.458 56.287 -0.026 0.000 1.193 247 K CB -0.313 32.161 32.500 -0.043 0.000 1.598 247 K HN 0.012 nan 8.250 nan 0.000 0.278 248 S N 2.704 118.421 115.700 0.029 0.000 2.733 248 S HA 0.098 4.568 4.470 0.000 0.000 0.307 248 S C -0.850 173.761 174.600 0.020 0.000 1.127 248 S CA -0.584 57.639 58.200 0.038 0.000 1.097 248 S CB 1.069 64.330 63.200 0.101 0.000 1.003 248 S HN 0.774 nan 8.310 nan 0.000 0.477 254 Y N 0.783 121.072 120.300 -0.018 0.000 2.496 254 Y HA 0.806 5.356 4.550 0.000 0.000 0.331 254 Y C 0.282 176.187 175.900 0.008 0.000 1.140 254 Y CA -0.839 57.208 58.100 -0.088 0.000 1.166 254 Y CB 2.032 40.448 38.460 -0.073 0.000 1.249 254 Y HN 0.738 nan 8.280 nan 0.000 0.479 255 Y N -1.591 118.799 120.300 0.150 0.000 2.558 255 Y HA 0.838 5.388 4.550 0.000 0.000 0.333 255 Y C -0.331 175.597 175.900 0.046 0.000 1.125 255 Y CA -1.526 56.615 58.100 0.069 0.000 1.039 255 Y CB 0.983 39.456 38.460 0.021 0.000 1.331 255 Y HN 0.754 nan 8.280 nan 0.000 0.456 256 G N 1.425 110.375 108.800 0.250 0.000 2.782 256 G HA2 0.368 4.328 3.960 0.000 0.000 0.201 256 G HA3 0.368 4.328 3.960 0.000 0.000 0.201 256 G C 0.098 175.060 174.900 0.103 0.000 1.374 256 G CA -0.813 44.361 45.100 0.123 0.000 1.039 256 G HN 0.925 nan 8.290 nan 0.000 0.576 257 R N -0.291 120.182 120.500 -0.044 0.000 2.297 257 R HA 0.076 4.417 4.340 0.000 0.000 0.197 257 R C 1.630 177.756 176.300 -0.291 0.000 0.943 257 R CA 1.200 57.180 56.100 -0.199 0.000 1.038 257 R CB -0.081 29.855 30.300 -0.606 0.000 0.957 257 R HN 0.487 nan 8.270 nan 0.000 0.484 258 E N 1.996 122.152 120.200 -0.073 0.000 2.204 258 E HA -0.222 4.128 4.350 0.000 0.000 0.195 258 E C 1.929 178.573 176.600 0.074 0.000 0.990 258 E CA 1.476 57.934 56.400 0.097 0.000 0.821 258 E CB -0.837 28.994 29.700 0.218 0.000 0.750 258 E HN 0.579 nan 8.360 nan 0.000 0.477 259 C N 0.890 120.196 119.300 0.011 0.000 2.413 259 C HA -0.125 4.336 4.460 0.000 0.000 0.276 259 C C 2.228 177.234 174.990 0.027 0.000 1.248 259 C CA 0.904 59.920 59.018 -0.003 0.000 1.742 259 C CB -0.861 26.804 27.740 -0.125 0.000 2.017 259 C HN 0.174 nan 8.230 nan 0.000 0.481 260 D N 0.437 120.770 120.400 -0.112 0.000 2.106 260 D HA -0.148 4.493 4.640 0.000 0.000 0.191 260 D C 1.997 178.222 176.300 -0.125 0.000 0.997 260 D CA 1.750 55.637 54.000 -0.188 0.000 0.834 260 D CB -0.638 39.918 40.800 -0.405 0.000 0.956 260 D HN 0.821 nan 8.370 nan 0.000 0.448 261 W N 0.740 122.036 121.300 -0.007 0.000 2.325 261 W HA -0.186 4.474 4.660 0.000 0.000 0.299 261 W C 2.487 178.832 176.519 -0.290 0.000 1.215 261 W CA -0.019 57.163 57.345 -0.272 0.000 1.244 261 W CB -0.484 28.855 29.460 -0.201 0.000 1.140 261 W HN 0.149 nan 8.180 nan 0.000 0.523 262 W N 1.675 123.007 121.300 0.053 0.000 2.329 262 W HA -0.266 4.394 4.660 0.000 0.000 0.324 262 W C 2.094 178.675 176.519 0.103 0.000 1.222 262 W CA 2.466 59.862 57.345 0.085 0.000 1.270 262 W CB -1.085 28.407 29.460 0.054 0.000 1.167 262 W HN -0.225 nan 8.180 nan 0.000 0.467 263 S N 1.130 117.052 115.700 0.371 0.000 2.389 263 S HA -0.270 4.200 4.470 0.000 0.000 0.231 263 S C 1.829 176.546 174.600 0.195 0.000 1.052 263 S CA 2.163 60.549 58.200 0.309 0.000 1.053 263 S CB -1.054 62.275 63.200 0.214 0.000 0.886 263 S HN 0.217 nan 8.310 nan 0.000 0.456 264 V N 1.813 121.768 119.914 0.070 0.000 2.220 264 V HA -0.221 3.899 4.120 0.000 0.000 0.246 264 V C 2.758 178.980 176.094 0.212 0.000 1.049 264 V CA 2.124 64.478 62.300 0.091 0.000 1.003 264 V CB -1.773 29.980 31.823 -0.116 0.000 0.634 264 V HN 0.591 nan 8.190 nan 0.000 0.444 265 G N -0.108 108.764 108.800 0.120 0.000 2.574 265 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 265 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 265 G C 1.646 176.628 174.900 0.136 0.000 1.173 265 G CA 1.693 47.025 45.100 0.386 0.000 0.772 265 G HN 0.364 nan 8.290 nan 0.000 0.585 266 V N 0.710 120.623 119.914 -0.002 0.000 2.219 266 V HA -0.231 3.890 4.120 0.000 0.000 0.248 266 V C 2.327 178.563 176.094 0.236 0.000 1.053 266 V CA 2.247 64.556 62.300 0.015 0.000 1.009 266 V CB -0.917 30.983 31.823 0.128 0.000 0.636 266 V HN 0.384 nan 8.190 nan 0.000 0.445 267 F N 0.131 120.257 119.950 0.293 0.000 2.063 267 F HA -0.294 4.233 4.527 0.000 0.000 0.298 267 F C 2.258 178.199 175.800 0.236 0.000 1.105 267 F CA 2.112 60.300 58.000 0.314 0.000 1.215 267 F CB -0.615 38.508 39.000 0.207 0.000 0.972 267 F HN 0.046 nan 8.300 nan 0.000 0.483 268 L N -0.786 120.471 121.223 0.055 0.000 1.990 268 L HA -0.300 4.041 4.340 0.000 0.000 0.213 268 L C 2.554 179.385 176.870 -0.064 0.000 1.072 268 L CA 2.329 57.115 54.840 -0.090 0.000 0.755 268 L CB -1.007 41.102 42.059 0.084 0.000 0.889 268 L HN 0.410 nan 8.230 nan 0.000 0.432 269 Y N 1.498 121.734 120.300 -0.107 0.000 2.053 269 Y HA -0.400 4.150 4.550 0.000 0.000 0.277 269 Y C 2.501 178.326 175.900 -0.124 0.000 1.159 269 Y CA 2.301 60.329 58.100 -0.121 0.000 1.125 269 Y CB -0.772 37.588 38.460 -0.168 0.000 0.969 269 Y HN 0.410 nan 8.280 nan 0.000 0.492 270 E N 0.208 120.618 120.200 0.349 0.000 2.149 270 E HA -0.351 3.999 4.350 0.000 0.000 0.215 270 E C 2.249 178.852 176.600 0.005 0.000 1.055 270 E CA 2.818 59.328 56.400 0.184 0.000 0.870 270 E CB -0.705 29.111 29.700 0.193 0.000 0.764 270 E HN 0.658 nan 8.360 nan 0.000 0.463 271 M N -0.796 118.721 119.600 -0.139 0.000 2.132 271 M HA -0.076 4.404 4.480 0.000 0.000 0.263 271 M C 2.259 178.514 176.300 -0.075 0.000 1.065 271 M CA 1.289 56.502 55.300 -0.146 0.000 1.122 271 M CB -0.066 32.365 32.600 -0.281 0.000 1.365 271 M HN 0.228 nan 8.290 nan 0.000 0.411 272 L N -1.186 119.969 121.223 -0.115 0.000 2.095 272 L HA -0.133 4.207 4.340 0.000 0.000 0.204 272 L C 2.247 179.028 176.870 -0.148 0.000 1.080 272 L CA 0.647 55.423 54.840 -0.106 0.000 0.759 272 L CB -0.436 41.546 42.059 -0.129 0.000 0.914 272 L HN 0.109 nan 8.230 nan 0.000 0.439 273 V N -0.482 119.274 119.914 -0.264 0.000 2.273 273 V HA 0.007 4.127 4.120 0.000 0.000 0.242 273 V C 1.656 177.686 176.094 -0.107 0.000 1.035 273 V CA 1.797 63.931 62.300 -0.276 0.000 1.013 273 V CB -0.427 31.046 31.823 -0.584 0.000 0.652 273 V HN 0.694 nan 8.190 nan 0.000 0.452 274 G N -0.351 108.421 108.800 -0.047 0.000 2.205 274 G HA2 -0.117 3.843 3.960 0.000 0.000 0.180 274 G HA3 -0.117 3.843 3.960 0.000 0.000 0.180 274 G C -0.324 174.602 174.900 0.043 0.000 1.004 274 G CA 0.130 45.235 45.100 0.009 0.000 0.670 274 G HN 0.529 nan 8.290 nan 0.000 0.496 275 D N -0.739 119.715 120.400 0.090 0.000 2.623 275 D HA 0.530 5.170 4.640 0.000 0.000 0.241 275 D C 0.062 176.469 176.300 0.178 0.000 1.241 275 D CA 0.067 54.132 54.000 0.108 0.000 0.788 275 D CB 1.079 41.970 40.800 0.152 0.000 1.413 275 D HN -0.009 nan 8.370 nan 0.000 0.429 276 T N 3.032 117.592 114.554 0.010 0.000 2.908 276 T HA 0.127 4.477 4.350 0.000 0.000 0.301 276 T C -1.443 173.021 174.700 -0.394 0.000 1.019 276 T CA -0.567 61.438 62.100 -0.158 0.000 1.152 276 T CB 0.897 69.665 68.868 -0.166 0.000 0.966 276 T HN 0.270 nan 8.240 nan 0.000 0.540 277 P HA -0.042 nan 4.420 nan 0.000 0.229 277 P C 0.102 176.536 177.300 -1.444 0.000 1.150 277 P CA 1.090 62.941 63.100 -2.081 0.000 0.765 277 P CB 0.038 30.272 31.700 -2.443 0.000 0.783 278 F N -2.884 116.909 119.950 -0.261 0.000 2.671 278 F HA 0.229 4.756 4.527 0.000 0.000 0.384 278 F C 0.440 176.256 175.800 0.026 0.000 1.351 278 F CA -1.461 56.485 58.000 -0.091 0.000 1.151 278 F CB -0.697 38.278 39.000 -0.041 0.000 1.147 278 F HN -0.233 nan 8.300 nan 0.000 0.513 279 Y N 2.887 123.172 120.300 -0.025 0.000 2.497 279 Y HA 0.555 5.106 4.550 0.000 0.000 0.334 279 Y C -0.188 175.729 175.900 0.028 0.000 1.199 279 Y CA -1.186 56.915 58.100 0.002 0.000 1.425 279 Y CB 0.601 39.051 38.460 -0.015 0.000 1.291 279 Y HN 0.254 nan 8.280 nan 0.000 0.562 280 A N 5.874 128.657 122.820 -0.062 0.000 2.488 280 A HA 0.297 4.617 4.320 0.000 0.000 0.295 280 A C 0.428 177.841 177.584 -0.284 0.000 1.045 280 A CA -0.458 51.403 52.037 -0.294 0.000 0.703 280 A CB 0.791 19.766 19.000 -0.042 0.000 1.271 280 A HN 0.809 nan 8.150 nan 0.000 0.400 281 D N 0.888 121.066 120.400 -0.370 0.000 2.133 281 D HA -0.121 4.519 4.640 0.000 0.000 0.192 281 D C 1.072 177.376 176.300 0.006 0.000 1.001 281 D CA 2.113 56.032 54.000 -0.134 0.000 0.844 281 D CB 0.234 40.965 40.800 -0.114 0.000 0.944 281 D HN 0.515 nan 8.370 nan 0.000 0.447 282 S N -0.178 115.514 115.700 -0.013 0.000 2.548 282 S HA 0.131 4.602 4.470 0.000 0.000 0.277 282 S C 1.410 176.042 174.600 0.053 0.000 1.315 282 S CA -0.653 57.559 58.200 0.020 0.000 1.050 282 S CB 0.971 64.174 63.200 0.005 0.000 0.918 282 S HN 0.055 nan 8.310 nan 0.000 0.497 283 L N 5.071 126.333 121.223 0.065 0.000 2.023 283 L HA -0.054 4.286 4.340 0.000 0.000 0.205 283 L C 2.589 179.513 176.870 0.091 0.000 1.073 283 L CA 1.313 56.207 54.840 0.090 0.000 0.745 283 L CB -0.895 41.206 42.059 0.071 0.000 0.900 283 L HN 0.805 nan 8.230 nan 0.000 0.435 284 V N -1.948 117.993 119.914 0.045 0.000 2.546 284 V HA -0.184 3.936 4.120 0.000 0.000 0.254 284 V C 2.319 178.487 176.094 0.123 0.000 1.076 284 V CA 1.802 64.125 62.300 0.040 0.000 1.087 284 V CB -2.005 29.788 31.823 -0.050 0.000 0.674 284 V HN 0.455 nan 8.190 nan 0.000 0.470 285 G N 1.482 110.332 108.800 0.083 0.000 2.480 285 G HA2 -0.317 3.644 3.960 0.000 0.000 0.216 285 G HA3 -0.317 3.644 3.960 0.000 0.000 0.216 285 G C 1.787 176.749 174.900 0.103 0.000 1.200 285 G CA 2.364 47.508 45.100 0.074 0.000 0.782 285 G HN 0.710 nan 8.290 nan 0.000 0.554 286 T N -1.486 113.143 114.554 0.125 0.000 2.721 286 T HA -0.326 4.024 4.350 0.000 0.000 0.268 286 T C 2.071 176.842 174.700 0.119 0.000 1.038 286 T CA 1.728 63.921 62.100 0.155 0.000 1.145 286 T CB -0.594 68.390 68.868 0.194 0.000 0.858 286 T HN 0.397 nan 8.240 nan 0.000 0.459 287 Y N 3.221 123.525 120.300 0.006 0.000 2.036 287 Y HA -0.198 4.352 4.550 0.000 0.000 0.273 287 Y C 2.832 178.691 175.900 -0.068 0.000 1.135 287 Y CA 2.374 60.453 58.100 -0.035 0.000 1.106 287 Y CB -0.627 37.817 38.460 -0.026 0.000 0.976 287 Y HN 0.373 nan 8.280 nan 0.000 0.483 288 S N -0.080 115.707 115.700 0.145 0.000 2.419 288 S HA -0.220 4.250 4.470 0.000 0.000 0.233 288 S C 1.907 176.449 174.600 -0.097 0.000 1.016 288 S CA 1.452 59.653 58.200 0.001 0.000 0.974 288 S CB -0.486 62.788 63.200 0.125 0.000 0.786 288 S HN 0.445 nan 8.310 nan 0.000 0.492 289 K N 1.027 121.399 120.400 -0.047 0.000 2.097 289 K HA 0.061 4.381 4.320 0.000 0.000 0.206 289 K C 1.938 178.428 176.600 -0.183 0.000 1.049 289 K CA 1.375 57.648 56.287 -0.023 0.000 0.933 289 K CB -0.319 32.237 32.500 0.093 0.000 0.717 289 K HN 0.412 nan 8.250 nan 0.000 0.442 290 I N 0.364 120.687 120.570 -0.411 0.000 2.252 290 I HA -0.271 3.899 4.170 0.000 0.000 0.245 290 I C 2.179 178.052 176.117 -0.407 0.000 1.102 290 I CA 0.751 61.612 61.300 -0.732 0.000 1.385 290 I CB -0.152 37.469 38.000 -0.632 0.000 1.064 290 I HN 0.224 nan 8.210 nan 0.000 0.414 291 M N -0.081 119.289 119.600 -0.383 0.000 2.267 291 M HA -0.196 4.284 4.480 0.000 0.000 0.263 291 M C 1.369 177.525 176.300 -0.240 0.000 1.063 291 M CA 1.554 56.684 55.300 -0.283 0.000 1.090 291 M CB -1.209 31.216 32.600 -0.291 0.000 1.392 291 M HN 0.289 nan 8.290 nan 0.000 0.422 292 N N -0.058 118.515 118.700 -0.212 0.000 2.279 292 N HA -0.016 4.724 4.740 0.000 0.000 0.226 292 N C 1.208 176.615 175.510 -0.172 0.000 1.126 292 N CA -0.127 52.798 53.050 -0.207 0.000 0.846 292 N CB 0.158 38.588 38.487 -0.094 0.000 1.050 292 N HN 0.517 nan 8.380 nan 0.000 0.502 293 H N 0.468 119.546 119.070 0.013 0.000 2.297 293 H HA -0.225 4.331 4.556 0.000 0.000 0.289 293 H C 1.458 176.911 175.328 0.209 0.000 1.105 293 H CA 1.421 57.590 56.048 0.201 0.000 1.219 293 H CB -0.321 29.642 29.762 0.335 0.000 1.351 293 H HN -0.002 nan 8.280 nan 0.000 0.481 294 K N 1.371 121.681 120.400 -0.150 0.000 2.189 294 K HA -0.194 4.126 4.320 0.000 0.000 0.207 294 K C 1.202 177.855 176.600 0.089 0.000 1.046 294 K CA 2.208 58.536 56.287 0.068 0.000 0.928 294 K CB -0.088 32.371 32.500 -0.069 0.000 0.720 294 K HN 0.800 nan 8.250 nan 0.000 0.458 295 N N -2.322 116.404 118.700 0.042 0.000 2.194 295 N HA 0.112 4.852 4.740 0.000 0.000 0.231 295 N C -0.695 174.860 175.510 0.075 0.000 1.247 295 N CA -0.421 52.666 53.050 0.061 0.000 0.884 295 N CB 1.117 39.619 38.487 0.026 0.000 1.146 295 N HN -0.165 nan 8.380 nan 0.000 0.516 300 P HA 0.317 nan 4.420 nan 0.000 0.284 300 P C -1.069 176.268 177.300 0.062 0.000 1.253 300 P CA -0.128 63.013 63.100 0.068 0.000 0.800 300 P CB 1.017 32.735 31.700 0.030 0.000 0.961 301 D N 0.978 121.403 120.400 0.040 0.000 2.699 301 D HA -0.194 4.446 4.640 0.000 0.000 0.239 301 D C -0.521 175.788 176.300 0.015 0.000 1.136 301 D CA 1.751 55.769 54.000 0.029 0.000 0.668 301 D CB -2.041 38.780 40.800 0.036 0.000 1.060 301 D HN 0.711 nan 8.370 nan 0.000 0.429 302 D N -1.103 119.302 120.400 0.007 0.000 2.914 302 D HA 0.181 4.821 4.640 0.000 0.000 0.349 302 D C -0.322 175.978 176.300 -0.001 0.000 1.540 302 D CA -0.722 53.282 54.000 0.007 0.000 0.778 302 D CB 0.265 41.067 40.800 0.004 0.000 1.213 302 D HN 0.260 nan 8.370 nan 0.000 0.451 303 N N -0.410 118.287 118.700 -0.004 0.000 3.545 303 N HA 0.264 5.004 4.740 0.000 0.000 0.227 303 N C -0.716 174.783 175.510 -0.019 0.000 1.380 303 N CA -0.463 52.579 53.050 -0.013 0.000 0.892 303 N CB 1.046 39.523 38.487 -0.017 0.000 1.441 303 N HN -0.087 nan 8.380 nan 0.000 0.497 304 D N -1.122 119.264 120.400 -0.023 0.000 2.183 304 D HA -0.112 4.528 4.640 0.000 0.000 0.166 304 D C -0.265 176.021 176.300 -0.024 0.000 0.927 304 D CA 0.719 54.703 54.000 -0.027 0.000 0.984 304 D CB -0.714 40.067 40.800 -0.032 0.000 1.093 304 D HN 0.669 nan 8.370 nan 0.000 0.521 305 I N 0.897 121.451 120.570 -0.026 0.000 2.440 305 I HA 0.388 4.558 4.170 0.000 0.000 0.294 305 I C 0.351 176.455 176.117 -0.021 0.000 0.995 305 I CA -0.232 61.051 61.300 -0.028 0.000 1.306 305 I CB 1.478 39.449 38.000 -0.049 0.000 1.407 305 I HN 0.034 nan 8.210 nan 0.000 0.501 306 S N 5.613 121.320 115.700 0.011 0.000 2.617 306 S HA 0.230 4.700 4.470 0.000 0.000 0.269 306 S C 1.212 175.807 174.600 -0.007 0.000 1.292 306 S CA -0.666 57.553 58.200 0.032 0.000 1.010 306 S CB 1.137 64.418 63.200 0.135 0.000 0.944 306 S HN 0.760 nan 8.310 nan 0.000 0.536 307 K N 2.549 122.943 120.400 -0.010 0.000 2.026 307 K HA -0.121 4.199 4.320 0.000 0.000 0.208 307 K C 1.326 177.917 176.600 -0.016 0.000 1.048 307 K CA 1.239 57.504 56.287 -0.036 0.000 0.929 307 K CB -0.614 31.866 32.500 -0.033 0.000 0.713 307 K HN 0.576 nan 8.250 nan 0.000 0.439 308 E N 1.819 122.062 120.200 0.071 0.000 2.012 308 E HA -0.168 4.182 4.350 0.000 0.000 0.197 308 E C 2.344 178.949 176.600 0.007 0.000 1.007 308 E CA 1.467 57.971 56.400 0.173 0.000 0.816 308 E CB -0.884 29.059 29.700 0.405 0.000 0.762 308 E HN 0.375 nan 8.360 nan 0.000 0.451 309 A N 2.131 124.928 122.820 -0.038 0.000 1.873 309 A HA -0.378 3.942 4.320 0.000 0.000 0.219 309 A C 2.537 179.896 177.584 -0.374 0.000 1.269 309 A CA 4.176 55.894 52.037 -0.532 0.000 0.671 309 A CB -1.443 17.450 19.000 -0.178 0.000 0.842 309 A HN 0.387 nan 8.150 nan 0.000 0.460 310 K N 0.072 120.342 120.400 -0.217 0.000 2.032 310 K HA -0.304 4.016 4.320 0.000 0.000 0.218 310 K C 1.950 178.435 176.600 -0.191 0.000 1.054 310 K CA 2.468 58.621 56.287 -0.223 0.000 0.941 310 K CB -1.602 30.710 32.500 -0.313 0.000 0.720 310 K HN 0.761 nan 8.250 nan 0.000 0.449 311 N N 0.840 119.450 118.700 -0.150 0.000 1.997 311 N HA -0.190 4.551 4.740 0.000 0.000 0.198 311 N C 1.908 177.342 175.510 -0.127 0.000 1.063 311 N CA 2.111 55.111 53.050 -0.084 0.000 0.860 311 N CB -0.387 38.095 38.487 -0.007 0.000 1.063 311 N HN 0.433 nan 8.380 nan 0.000 0.424 312 L N 1.269 122.364 121.223 -0.214 0.000 2.064 312 L HA -0.297 4.043 4.340 0.000 0.000 0.234 312 L C 2.541 179.037 176.870 -0.624 0.000 1.103 312 L CA 2.089 56.516 54.840 -0.688 0.000 0.824 312 L CB -0.861 40.547 42.059 -1.085 0.000 0.919 312 L HN 0.346 nan 8.230 nan 0.000 0.447 313 I N -0.326 119.993 120.570 -0.418 0.000 2.113 313 I HA -0.407 3.763 4.170 0.000 0.000 0.242 313 I C 2.579 178.645 176.117 -0.085 0.000 1.064 313 I CA 2.045 63.236 61.300 -0.181 0.000 1.320 313 I CB -0.904 37.071 38.000 -0.041 0.000 1.028 313 I HN 0.511 nan 8.210 nan 0.000 0.406 314 C N 0.894 120.168 119.300 -0.042 0.000 2.491 314 C HA 0.128 4.588 4.460 0.000 0.000 0.277 314 C C 2.948 177.958 174.990 0.032 0.000 1.455 314 C CA 0.398 59.442 59.018 0.043 0.000 1.758 314 C CB -1.506 26.287 27.740 0.088 0.000 1.745 314 C HN 0.570 nan 8.230 nan 0.000 0.558 315 A N 0.041 122.824 122.820 -0.061 0.000 1.903 315 A HA 0.088 4.408 4.320 0.000 0.000 0.213 315 A C 1.869 179.517 177.584 0.106 0.000 1.185 315 A CA 0.900 52.923 52.037 -0.024 0.000 0.628 315 A CB -0.628 18.295 19.000 -0.129 0.000 0.830 315 A HN 0.531 nan 8.150 nan 0.000 0.446 316 F N -0.591 119.372 119.950 0.022 0.000 2.084 316 F HA -0.060 4.468 4.527 0.000 0.000 0.296 316 F C 0.759 176.575 175.800 0.027 0.000 1.111 316 F CA 0.096 58.127 58.000 0.051 0.000 1.224 316 F CB -0.025 38.970 39.000 -0.009 0.000 0.991 316 F HN 0.046 nan 8.300 nan 0.000 0.471 317 L N 2.108 123.354 121.223 0.039 0.000 2.511 317 L HA 0.106 4.446 4.340 0.000 0.000 0.239 317 L C 0.159 177.165 176.870 0.227 0.000 1.400 317 L CA 0.498 55.175 54.840 -0.272 0.000 1.226 317 L CB -1.770 40.093 42.059 -0.327 0.000 1.475 317 L HN 0.061 nan 8.230 nan 0.000 0.428 318 T N -4.407 110.379 114.554 0.386 0.000 2.838 318 T HA 0.421 4.771 4.350 0.000 0.000 0.292 318 T C -0.303 174.470 174.700 0.121 0.000 1.113 318 T CA -1.105 61.129 62.100 0.224 0.000 1.008 318 T CB 1.565 70.554 68.868 0.202 0.000 1.259 318 T HN 0.021 nan 8.240 nan 0.000 0.520 319 D N 0.932 121.357 120.400 0.041 0.000 2.414 319 D HA 0.053 4.693 4.640 0.000 0.000 0.242 319 D C 1.437 177.777 176.300 0.067 0.000 1.129 319 D CA -0.148 53.858 54.000 0.010 0.000 0.885 319 D CB 1.159 42.020 40.800 0.102 0.000 1.198 319 D HN 0.609 nan 8.370 nan 0.000 0.437 320 R N 2.176 122.694 120.500 0.030 0.000 2.259 320 R HA -0.270 4.070 4.340 0.000 0.000 0.247 320 R C 1.033 177.397 176.300 0.106 0.000 1.114 320 R CA 1.804 57.949 56.100 0.074 0.000 0.926 320 R CB -0.037 30.291 30.300 0.047 0.000 0.937 320 R HN 0.470 nan 8.270 nan 0.000 0.434 321 E N -0.106 120.147 120.200 0.088 0.000 2.478 321 E HA -0.069 4.281 4.350 0.000 0.000 0.198 321 E C 1.553 178.210 176.600 0.094 0.000 1.046 321 E CA 1.179 57.631 56.400 0.086 0.000 0.870 321 E CB 0.434 30.176 29.700 0.070 0.000 0.818 321 E HN 0.551 nan 8.360 nan 0.000 0.527 322 V N -2.249 117.730 119.914 0.108 0.000 3.432 322 V HA 0.302 4.422 4.120 0.000 0.000 0.298 322 V C 0.897 177.073 176.094 0.137 0.000 1.464 322 V CA -0.525 61.841 62.300 0.111 0.000 1.046 322 V CB 0.019 31.905 31.823 0.104 0.000 0.887 322 V HN -0.093 nan 8.190 nan 0.000 0.441 323 R N 0.844 121.446 120.500 0.170 0.000 2.738 323 R HA 0.326 4.667 4.340 0.000 0.000 0.268 323 R C -0.228 176.210 176.300 0.230 0.000 1.062 323 R CA -0.560 55.678 56.100 0.231 0.000 1.158 323 R CB 0.695 31.174 30.300 0.297 0.000 1.046 323 R HN 0.420 nan 8.270 nan 0.000 0.493 324 L N 3.457 124.844 121.223 0.274 0.000 2.410 324 L HA 0.221 4.561 4.340 0.000 0.000 0.273 324 L C 0.947 177.960 176.870 0.239 0.000 1.144 324 L CA 1.938 56.917 54.840 0.232 0.000 0.863 324 L CB 0.989 43.152 42.059 0.173 0.000 1.140 324 L HN 0.964 nan 8.230 nan 0.000 0.463 325 G N 3.951 112.813 108.800 0.103 0.000 2.201 325 G HA2 -0.281 3.679 3.960 0.000 0.000 0.212 325 G HA3 -0.281 3.679 3.960 0.000 0.000 0.212 325 G C 1.216 176.211 174.900 0.159 0.000 0.994 325 G CA 0.428 45.526 45.100 -0.004 0.000 0.644 325 G HN 0.814 nan 8.290 nan 0.000 0.508 326 R N 0.904 121.511 120.500 0.179 0.000 2.117 326 R HA -0.117 4.223 4.340 0.000 0.000 0.243 326 R C 1.750 178.120 176.300 0.118 0.000 1.143 326 R CA 1.929 58.127 56.100 0.164 0.000 0.968 326 R CB -0.755 29.627 30.300 0.135 0.000 0.863 326 R HN 0.543 nan 8.270 nan 0.000 0.444 327 N N 0.120 118.874 118.700 0.089 0.000 2.174 327 N HA 0.079 4.819 4.740 0.000 0.000 0.191 327 N C 0.602 176.147 175.510 0.059 0.000 1.059 327 N CA 1.060 54.147 53.050 0.063 0.000 0.889 327 N CB -0.134 38.381 38.487 0.046 0.000 1.069 327 N HN 0.327 nan 8.380 nan 0.000 0.461 328 G N -0.939 107.883 108.800 0.038 0.000 2.498 328 G HA2 0.417 4.377 3.960 0.000 0.000 0.312 328 G HA3 0.417 4.377 3.960 0.000 0.000 0.312 328 G C 0.668 175.560 174.900 -0.013 0.000 1.230 328 G CA -0.636 44.479 45.100 0.026 0.000 0.968 328 G HN 0.088 nan 8.290 nan 0.000 0.481 329 V N 0.450 120.362 119.914 -0.003 0.000 2.287 329 V HA -0.181 3.940 4.120 0.000 0.000 0.248 329 V C 2.737 178.711 176.094 -0.200 0.000 1.053 329 V CA 2.484 64.722 62.300 -0.104 0.000 1.027 329 V CB -0.513 31.302 31.823 -0.013 0.000 0.646 329 V HN 0.804 nan 8.190 nan 0.000 0.447 330 E N 0.505 120.616 120.200 -0.148 0.000 2.187 330 E HA -0.296 4.054 4.350 0.000 0.000 0.199 330 E C 2.183 178.707 176.600 -0.126 0.000 1.004 330 E CA 1.880 58.177 56.400 -0.172 0.000 0.813 330 E CB -0.349 29.293 29.700 -0.097 0.000 0.736 330 E HN 0.743 nan 8.360 nan 0.000 0.468 331 E N -0.198 119.957 120.200 -0.075 0.000 2.153 331 E HA -0.197 4.153 4.350 0.000 0.000 0.194 331 E C 1.946 178.551 176.600 0.007 0.000 0.988 331 E CA 1.442 57.830 56.400 -0.019 0.000 0.811 331 E CB -0.157 29.543 29.700 0.001 0.000 0.746 331 E HN 0.437 nan 8.360 nan 0.000 0.466 332 I N 0.621 121.144 120.570 -0.079 0.000 2.277 332 I HA -0.208 3.962 4.170 0.000 0.000 0.243 332 I C 2.431 178.576 176.117 0.046 0.000 1.094 332 I CA 0.905 62.201 61.300 -0.006 0.000 1.393 332 I CB -0.351 37.518 38.000 -0.218 0.000 1.078 332 I HN 0.031 nan 8.210 nan 0.000 0.417 333 K N 0.987 121.201 120.400 -0.309 0.000 2.059 333 K HA -0.208 4.112 4.320 0.000 0.000 0.212 333 K C 2.191 178.885 176.600 0.156 0.000 1.050 333 K CA 1.588 57.524 56.287 -0.585 0.000 0.927 333 K CB -0.284 31.575 32.500 -1.067 0.000 0.714 333 K HN 0.252 nan 8.250 nan 0.000 0.447 334 R N 0.349 120.936 120.500 0.145 0.000 2.316 334 R HA -0.025 4.316 4.340 0.000 0.000 0.202 334 R C 0.920 177.417 176.300 0.329 0.000 1.029 334 R CA -0.031 56.215 56.100 0.243 0.000 1.018 334 R CB -0.226 30.145 30.300 0.118 0.000 0.888 334 R HN 0.330 nan 8.270 nan 0.000 0.471 335 H N 1.076 120.349 119.070 0.339 0.000 3.058 335 H HA -0.117 4.439 4.556 0.000 0.000 0.347 335 H C 1.287 176.758 175.328 0.239 0.000 1.087 335 H CA 0.326 56.535 56.048 0.269 0.000 1.375 335 H CB 0.971 30.910 29.762 0.296 0.000 1.312 335 H HN -0.104 nan 8.280 nan 0.000 0.607 336 L N 4.886 125.960 121.223 -0.248 0.000 1.989 336 L HA -0.228 4.112 4.340 0.000 0.000 0.211 336 L C 2.658 179.614 176.870 0.144 0.000 1.071 336 L CA 1.369 56.170 54.840 -0.065 0.000 0.749 336 L CB -1.983 39.952 42.059 -0.207 0.000 0.890 336 L HN 0.620 nan 8.230 nan 0.000 0.431 337 F N 0.207 120.253 119.950 0.159 0.000 2.287 337 F HA -0.201 4.326 4.527 0.000 0.000 0.301 337 F C 1.458 177.191 175.800 -0.112 0.000 1.069 337 F CA 0.910 58.878 58.000 -0.054 0.000 1.372 337 F CB -0.207 38.622 39.000 -0.284 0.000 1.056 337 F HN -0.081 nan 8.300 nan 0.000 0.523 338 F N 1.008 121.183 119.950 0.375 0.000 2.871 338 F HA 0.198 4.726 4.527 0.000 0.000 0.317 338 F C 0.086 175.884 175.800 -0.002 0.000 1.193 338 F CA -0.656 57.496 58.000 0.253 0.000 1.311 338 F CB -0.113 39.276 39.000 0.648 0.000 1.380 338 F HN -0.260 nan 8.300 nan 0.000 0.557 339 K N 2.503 122.877 120.400 -0.043 0.000 2.426 339 K HA 0.515 4.835 4.320 0.000 0.000 0.254 339 K C -1.012 175.401 176.600 -0.311 0.000 0.936 339 K CA -0.431 55.764 56.287 -0.152 0.000 0.801 339 K CB 1.057 33.511 32.500 -0.076 0.000 1.139 339 K HN 0.304 nan 8.250 nan 0.000 0.424 340 N N 0.760 119.214 118.700 -0.409 0.000 3.373 340 N HA 0.277 5.017 4.740 0.000 0.000 0.275 340 N C -1.442 173.856 175.510 -0.354 0.000 1.489 340 N CA -0.685 52.126 53.050 -0.398 0.000 0.872 340 N CB 0.471 38.655 38.487 -0.504 0.000 1.555 340 N HN 0.373 nan 8.380 nan 0.000 0.500 341 D N -0.684 119.555 120.400 -0.268 0.000 2.623 341 D HA 0.136 4.776 4.640 0.000 0.000 0.252 341 D C 0.079 176.291 176.300 -0.147 0.000 1.294 341 D CA 0.057 53.951 54.000 -0.176 0.000 0.824 341 D CB 0.437 41.169 40.800 -0.113 0.000 1.070 341 D HN 0.582 nan 8.370 nan 0.000 0.487 342 Q N -0.244 119.421 119.800 -0.224 0.000 2.288 342 Q HA 0.124 4.464 4.340 0.000 0.000 0.256 342 Q C 0.595 176.621 176.000 0.044 0.000 0.835 342 Q CA 0.078 55.829 55.803 -0.087 0.000 0.958 342 Q CB 1.411 30.125 28.738 -0.040 0.000 1.125 342 Q HN 0.435 nan 8.270 nan 0.000 0.513 343 W N -0.323 120.951 121.300 -0.044 0.000 3.248 343 W HA 0.800 5.461 4.660 0.000 0.000 0.311 343 W C -1.754 174.692 176.519 -0.122 0.000 1.258 343 W CA -1.310 56.001 57.345 -0.057 0.000 1.191 343 W CB 0.782 30.218 29.460 -0.039 0.000 1.389 343 W HN -0.078 nan 8.180 nan 0.000 0.561 344 A N 1.041 124.091 122.820 0.384 0.000 2.299 344 A HA 0.650 4.971 4.320 0.000 0.000 0.332 344 A C -0.027 177.799 177.584 0.404 0.000 1.131 344 A CA -0.694 51.527 52.037 0.307 0.000 0.844 344 A CB 0.860 19.983 19.000 0.205 0.000 1.251 344 A HN 0.794 nan 8.150 nan 0.000 0.486 345 W N -0.380 121.141 121.300 0.368 0.000 2.380 345 W HA -0.016 4.644 4.660 0.000 0.000 0.317 345 W C 1.438 178.028 176.519 0.119 0.000 1.196 345 W CA 1.476 58.942 57.345 0.202 0.000 1.307 345 W CB -0.177 29.369 29.460 0.143 0.000 1.157 345 W HN 0.771 nan 8.180 nan 0.000 0.483 346 E N -0.392 120.015 120.200 0.345 0.000 2.482 346 E HA -0.068 4.282 4.350 0.000 0.000 0.200 346 E C 1.044 177.739 176.600 0.158 0.000 1.147 346 E CA 1.340 57.872 56.400 0.219 0.000 0.912 346 E CB -0.400 29.404 29.700 0.174 0.000 0.938 346 E HN 0.300 nan 8.360 nan 0.000 0.519 347 T N -4.728 109.921 114.554 0.159 0.000 3.252 347 T HA 0.115 4.465 4.350 0.000 0.000 0.295 347 T C 1.261 176.013 174.700 0.086 0.000 0.897 347 T CA -0.476 61.688 62.100 0.108 0.000 0.905 347 T CB -0.421 68.519 68.868 0.120 0.000 1.202 347 T HN 0.127 nan 8.240 nan 0.000 0.592 348 L N 0.965 122.225 121.223 0.062 0.000 2.079 348 L HA 0.014 4.354 4.340 0.000 0.000 0.210 348 L C 2.774 179.662 176.870 0.031 0.000 1.081 348 L CA 1.581 56.391 54.840 -0.049 0.000 0.752 348 L CB -0.199 41.618 42.059 -0.404 0.000 0.896 348 L HN 0.191 nan 8.230 nan 0.000 0.433 349 R N 0.496 120.978 120.500 -0.030 0.000 2.127 349 R HA -0.194 4.146 4.340 0.000 0.000 0.238 349 R C 1.636 177.670 176.300 -0.443 0.000 1.134 349 R CA 1.829 57.735 56.100 -0.324 0.000 0.975 349 R CB -0.530 29.504 30.300 -0.444 0.000 0.865 349 R HN 0.424 nan 8.270 nan 0.000 0.447 350 D N -0.622 119.690 120.400 -0.147 0.000 2.323 350 D HA -0.048 4.592 4.640 0.000 0.000 0.209 350 D C 0.731 177.066 176.300 0.058 0.000 0.973 350 D CA 1.015 54.970 54.000 -0.074 0.000 0.874 350 D CB -0.160 40.626 40.800 -0.023 0.000 0.930 350 D HN 0.399 nan 8.370 nan 0.000 0.521 351 T N -1.166 113.486 114.554 0.165 0.000 2.689 351 T HA 0.127 4.478 4.350 0.000 0.000 0.308 351 T C 0.456 175.320 174.700 0.273 0.000 1.021 351 T CA -0.694 61.534 62.100 0.214 0.000 0.973 351 T CB 1.438 70.450 68.868 0.241 0.000 1.113 351 T HN -0.174 nan 8.240 nan 0.000 0.522 352 V N 1.971 121.965 119.914 0.134 0.000 2.455 352 V HA 0.586 4.706 4.120 0.000 0.000 0.273 352 V C 0.802 176.785 176.094 -0.186 0.000 1.045 352 V CA -0.357 61.954 62.300 0.017 0.000 0.976 352 V CB -0.687 31.127 31.823 -0.015 0.000 0.993 352 V HN 1.260 nan 8.190 nan 0.000 0.475 353 A N 8.142 130.749 122.820 -0.354 0.000 2.555 353 A HA 0.328 4.649 4.320 0.000 0.000 0.233 353 A C -1.163 175.924 177.584 -0.828 0.000 1.060 353 A CA -0.196 51.359 52.037 -0.803 0.000 0.759 353 A CB -0.385 18.252 19.000 -0.605 0.000 0.995 353 A HN 0.840 nan 8.150 nan 0.000 0.506 354 P HA -0.012 nan 4.420 nan 0.000 0.216 354 P C -0.086 176.611 177.300 -1.005 0.000 1.153 354 P CA 0.960 63.297 63.100 -1.272 0.000 0.848 354 P CB 0.076 30.623 31.700 -1.921 0.000 0.787 355 V N -0.356 119.078 119.914 -0.800 0.000 2.588 355 V HA 0.288 4.408 4.120 0.000 0.000 0.304 355 V C -0.421 175.494 176.094 -0.299 0.000 1.042 355 V CA -0.807 61.210 62.300 -0.471 0.000 0.877 355 V CB 2.762 34.301 31.823 -0.472 0.000 0.996 355 V HN -0.344 nan 8.190 nan 0.000 0.425 356 V N 6.109 125.914 119.914 -0.181 0.000 2.448 356 V HA 0.497 4.617 4.120 0.000 0.000 0.295 356 V C -2.179 173.869 176.094 -0.076 0.000 1.025 356 V CA -1.646 60.581 62.300 -0.122 0.000 0.859 356 V CB 2.043 33.811 31.823 -0.093 0.000 0.988 356 V HN 0.796 nan 8.190 nan 0.000 0.431 357 P HA 0.308 nan 4.420 nan 0.000 0.276 357 P C -0.995 176.284 177.300 -0.034 0.000 1.230 357 P CA -0.306 62.759 63.100 -0.059 0.000 0.776 357 P CB 0.851 32.500 31.700 -0.085 0.000 0.888 358 D N 2.280 122.670 120.400 -0.015 0.000 2.316 358 D HA 0.322 4.962 4.640 0.000 0.000 0.245 358 D C -0.265 176.034 176.300 -0.002 0.000 1.171 358 D CA 0.155 54.153 54.000 -0.004 0.000 0.856 358 D CB 0.259 41.064 40.800 0.009 0.000 1.090 358 D HN 0.211 nan 8.370 nan 0.000 0.476 359 L N 2.113 123.336 121.223 0.001 0.000 2.349 359 L HA 0.268 4.608 4.340 0.000 0.000 0.278 359 L C 1.549 178.431 176.870 0.021 0.000 0.996 359 L CA -0.619 54.228 54.840 0.012 0.000 0.825 359 L CB 1.855 43.920 42.059 0.010 0.000 1.243 359 L HN 0.402 nan 8.230 nan 0.000 0.412 360 S N 1.846 117.563 115.700 0.029 0.000 2.359 360 S HA -0.103 4.367 4.470 0.000 0.000 0.224 360 S C 0.886 175.504 174.600 0.029 0.000 1.035 360 S CA 1.197 59.414 58.200 0.028 0.000 1.018 360 S CB -0.063 63.157 63.200 0.033 0.000 0.876 360 S HN 0.804 nan 8.310 nan 0.000 0.448 361 S N 0.921 116.646 115.700 0.042 0.000 2.903 361 S HA 0.462 4.932 4.470 0.000 0.000 0.314 361 S C -0.410 174.226 174.600 0.060 0.000 1.177 361 S CA -0.028 58.197 58.200 0.042 0.000 0.859 361 S CB 0.763 63.987 63.200 0.040 0.000 1.265 361 S HN 0.341 nan 8.310 nan 0.000 0.584 362 D N 0.086 120.523 120.400 0.061 0.000 2.324 362 D HA 0.076 4.716 4.640 0.000 0.000 0.235 362 D C 1.100 177.500 176.300 0.166 0.000 1.095 362 D CA 0.145 54.200 54.000 0.090 0.000 0.871 362 D CB -0.711 40.120 40.800 0.051 0.000 0.906 362 D HN 0.721 nan 8.370 nan 0.000 0.522 363 I N -3.769 116.893 120.570 0.153 0.000 3.376 363 I HA 0.330 4.500 4.170 0.000 0.000 0.326 363 I C -0.639 175.589 176.117 0.186 0.000 1.538 363 I CA -0.714 60.690 61.300 0.173 0.000 0.989 363 I CB 0.269 38.313 38.000 0.074 0.000 1.413 363 I HN -0.345 nan 8.210 nan 0.000 0.547 364 D N 3.264 123.791 120.400 0.211 0.000 2.348 364 D HA 0.091 4.731 4.640 0.000 0.000 0.259 364 D C 1.141 177.584 176.300 0.239 0.000 1.296 364 D CA 0.319 54.419 54.000 0.167 0.000 0.931 364 D CB 1.147 42.011 40.800 0.106 0.000 1.067 364 D HN 0.417 nan 8.370 nan 0.000 0.503 365 T N -0.232 114.452 114.554 0.218 0.000 3.473 365 T HA -0.002 4.348 4.350 0.000 0.000 0.247 365 T C 1.623 176.451 174.700 0.215 0.000 1.010 365 T CA 0.008 62.291 62.100 0.304 0.000 0.940 365 T CB -0.317 68.685 68.868 0.223 0.000 1.068 365 T HN 0.241 nan 8.240 nan 0.000 0.604 366 S N 1.636 117.396 115.700 0.101 0.000 2.436 366 S HA -0.035 4.435 4.470 0.000 0.000 0.228 366 S C 1.518 176.087 174.600 -0.052 0.000 1.014 366 S CA -0.013 58.205 58.200 0.031 0.000 0.950 366 S CB -0.290 62.921 63.200 0.018 0.000 0.784 366 S HN 0.454 nan 8.310 nan 0.000 0.504 367 N N 0.906 119.467 118.700 -0.232 0.000 2.314 367 N HA 0.237 4.977 4.740 0.000 0.000 0.200 367 N C -1.292 173.886 175.510 -0.553 0.000 1.135 367 N CA 0.168 52.969 53.050 -0.414 0.000 0.835 367 N CB -0.045 38.108 38.487 -0.557 0.000 0.989 367 N HN 0.407 nan 8.380 nan 0.000 0.478 368 F N 1.496 121.488 119.950 0.070 0.000 2.434 368 F HA 0.239 4.766 4.527 0.000 0.000 0.367 368 F C 0.107 175.936 175.800 0.047 0.000 1.093 368 F CA -1.675 56.362 58.000 0.061 0.000 1.085 368 F CB 0.561 39.606 39.000 0.074 0.000 1.322 368 F HN -0.221 nan 8.300 nan 0.000 0.452 369 D N 2.802 123.312 120.400 0.184 0.000 2.662 369 D HA -0.121 4.519 4.640 0.000 0.000 0.233 369 D C 0.392 176.764 176.300 0.119 0.000 1.129 369 D CA 0.718 54.789 54.000 0.120 0.000 0.851 369 D CB 0.870 41.726 40.800 0.093 0.000 1.152 369 D HN 0.410 nan 8.370 nan 0.000 0.507 370 D N 1.179 121.634 120.400 0.093 0.000 2.341 370 D HA 0.180 4.821 4.640 0.000 0.000 0.235 370 D C 0.192 176.524 176.300 0.053 0.000 1.265 370 D CA 0.315 54.357 54.000 0.070 0.000 0.888 370 D CB 0.554 41.386 40.800 0.053 0.000 1.192 370 D HN 0.384 nan 8.370 nan 0.000 0.462 371 L N -1.900 119.344 121.223 0.034 0.000 2.643 371 L HA 0.500 4.840 4.340 0.000 0.000 0.257 371 L C -0.475 176.400 176.870 0.008 0.000 0.922 371 L CA -1.046 53.806 54.840 0.021 0.000 0.909 371 L CB 1.628 43.699 42.059 0.020 0.000 1.424 371 L HN 0.347 nan 8.230 nan 0.000 0.422 372 E N 0.807 121.009 120.200 0.004 0.000 8.642 372 E HA -0.190 4.160 4.350 0.000 0.000 0.164 372 E C -0.898 175.702 176.600 -0.001 0.000 1.456 372 E CA 1.777 58.175 56.400 -0.003 0.000 2.535 372 E CB -0.161 29.531 29.700 -0.013 0.000 1.326 372 E HN 0.896 nan 8.360 nan 0.000 0.431 379 E N 1.616 121.684 120.200 -0.221 0.000 2.092 379 E HA 0.345 4.695 4.350 0.000 0.000 0.271 379 E C -0.842 175.509 176.600 -0.416 0.000 0.919 379 E CA -0.256 55.888 56.400 -0.426 0.000 0.760 379 E CB 1.672 30.944 29.700 -0.713 0.000 1.106 379 E HN 0.082 nan 8.360 nan 0.000 0.408 380 T N 2.480 116.907 114.554 -0.211 0.000 2.925 380 T HA 0.470 4.820 4.350 0.000 0.000 0.285 380 T C -0.323 174.587 174.700 0.351 0.000 1.021 380 T CA -0.658 61.446 62.100 0.007 0.000 1.042 380 T CB 0.241 69.104 68.868 -0.009 0.000 1.037 380 T HN 0.168 nan 8.240 nan 0.000 0.481 381 F N 4.280 124.468 119.950 0.397 0.000 2.553 381 F HA 0.307 4.834 4.527 0.001 0.000 0.356 381 F C -1.306 174.532 175.800 0.063 0.000 1.142 381 F CA -1.666 56.417 58.000 0.138 0.000 1.322 381 F CB -0.086 38.869 39.000 -0.074 0.000 1.126 381 F HN 0.392 nan 8.300 nan 0.000 0.599 382 P HA 0.163 nan 4.420 nan 0.000 0.282 382 P C -0.223 177.033 177.300 -0.074 0.000 1.262 382 P CA -0.281 62.858 63.100 0.065 0.000 0.773 382 P CB 0.430 32.174 31.700 0.073 0.000 0.879 383 I N 4.853 125.306 120.570 -0.194 0.000 2.906 383 I HA -0.054 4.117 4.170 0.000 0.000 0.301 383 I C -1.823 174.137 176.117 -0.262 0.000 1.221 383 I CA -0.622 60.416 61.300 -0.436 0.000 1.435 383 I CB -0.790 36.975 38.000 -0.391 0.000 1.345 383 I HN 0.215 nan 8.210 nan 0.000 0.558 384 P HA 0.373 nan 4.420 nan 0.000 0.284 384 P C 0.182 177.486 177.300 0.008 0.000 1.287 384 P CA -0.639 62.434 63.100 -0.045 0.000 0.824 384 P CB 1.242 32.962 31.700 0.033 0.000 1.180 385 K N -0.750 119.667 120.400 0.027 0.000 2.335 385 K HA 0.410 4.730 4.320 0.000 0.000 0.195 385 K C 0.597 177.243 176.600 0.076 0.000 1.058 385 K CA 0.379 56.694 56.287 0.046 0.000 0.988 385 K CB 0.441 32.957 32.500 0.026 0.000 0.880 385 K HN 0.498 nan 8.250 nan 0.000 0.513 386 A N 0.885 123.752 122.820 0.079 0.000 2.430 386 A HA 0.535 4.855 4.320 0.000 0.000 0.300 386 A C -1.159 176.509 177.584 0.139 0.000 1.124 386 A CA -0.747 51.356 52.037 0.110 0.000 0.766 386 A CB 0.605 19.655 19.000 0.084 0.000 1.328 386 A HN 0.159 nan 8.150 nan 0.000 0.424 387 F N 1.884 121.847 119.950 0.022 0.000 2.571 387 F HA 0.244 4.772 4.527 0.000 0.000 0.390 387 F C 1.230 177.018 175.800 -0.020 0.000 1.043 387 F CA 1.034 59.036 58.000 0.002 0.000 1.164 387 F CB 0.811 39.794 39.000 -0.028 0.000 1.049 387 F HN 0.370 nan 8.300 nan 0.000 0.552 388 V N 3.207 122.801 119.914 -0.532 0.000 3.523 388 V HA 0.369 4.489 4.120 0.000 0.000 0.255 388 V C 1.260 176.952 176.094 -0.670 0.000 1.226 388 V CA 0.290 62.330 62.300 -0.433 0.000 1.092 388 V CB -0.527 31.116 31.823 -0.300 0.000 0.817 388 V HN 1.396 nan 8.190 nan 0.000 0.458 389 G N 2.378 110.422 108.800 -1.260 0.000 2.333 389 G HA2 -0.267 3.693 3.960 0.000 0.000 0.296 389 G HA3 -0.267 3.693 3.960 0.000 0.000 0.296 389 G C 0.303 174.910 174.900 -0.488 0.000 1.059 389 G CA 0.587 45.113 45.100 -0.956 0.000 1.050 389 G HN 0.447 nan 8.290 nan 0.000 0.508 390 N N -0.424 117.962 118.700 -0.522 0.000 2.515 390 N HA -0.010 4.731 4.740 0.000 0.000 0.185 390 N C 2.005 177.308 175.510 -0.345 0.000 1.109 390 N CA 0.796 53.506 53.050 -0.565 0.000 0.903 390 N CB 0.167 38.005 38.487 -1.081 0.000 0.969 390 N HN 0.646 nan 8.380 nan 0.000 0.450 391 Q N -0.182 119.507 119.800 -0.186 0.000 2.282 391 Q HA 0.209 4.549 4.340 0.000 0.000 0.206 391 Q C 1.868 177.844 176.000 -0.040 0.000 0.878 391 Q CA -0.133 55.675 55.803 0.009 0.000 0.944 391 Q CB 0.580 29.410 28.738 0.153 0.000 1.100 391 Q HN 0.383 nan 8.270 nan 0.000 0.509 392 L N 1.641 122.792 121.223 -0.120 0.000 2.083 392 L HA -0.107 4.233 4.340 0.000 0.000 0.209 392 L C -0.453 176.337 176.870 -0.134 0.000 1.083 392 L CA 1.303 56.103 54.840 -0.067 0.000 0.752 392 L CB -1.876 40.161 42.059 -0.036 0.000 0.899 392 L HN 0.107 nan 8.230 nan 0.000 0.433 393 P HA -0.173 nan 4.420 nan 0.000 0.228 393 P C 0.858 178.038 177.300 -0.200 0.000 1.151 393 P CA 1.453 64.298 63.100 -0.425 0.000 0.770 393 P CB -0.100 31.123 31.700 -0.795 0.000 0.786 394 F N -1.587 118.471 119.950 0.181 0.000 2.683 394 F HA 0.165 4.692 4.527 0.000 0.000 0.306 394 F C 0.823 176.725 175.800 0.170 0.000 1.102 394 F CA -0.756 57.281 58.000 0.062 0.000 1.244 394 F CB 0.369 39.256 39.000 -0.188 0.000 1.029 394 F HN -0.401 nan 8.300 nan 0.000 0.545 395 V N 1.268 121.397 119.914 0.359 0.000 2.572 395 V HA 0.392 4.512 4.120 0.000 0.000 0.291 395 V C 1.155 177.546 176.094 0.494 0.000 1.039 395 V CA 0.793 63.291 62.300 0.329 0.000 1.055 395 V CB 0.458 32.408 31.823 0.212 0.000 0.969 395 V HN 0.667 nan 8.190 nan 0.000 0.482 396 G N 4.067 113.118 108.800 0.418 0.000 2.175 396 G HA2 -0.324 3.636 3.960 0.000 0.000 0.244 396 G HA3 -0.324 3.636 3.960 0.000 0.000 0.244 396 G C 0.545 175.794 174.900 0.581 0.000 0.982 396 G CA 0.495 45.891 45.100 0.493 0.000 0.641 396 G HN 0.790 nan 8.290 nan 0.000 0.527 397 F N 1.924 122.001 119.950 0.211 0.000 2.512 397 F HA 0.307 4.834 4.527 0.000 0.000 0.296 397 F C 1.592 177.436 175.800 0.073 0.000 1.110 397 F CA 1.343 59.313 58.000 -0.051 0.000 1.446 397 F CB 0.296 39.027 39.000 -0.449 0.000 1.092 397 F HN 0.070 nan 8.300 nan 0.000 0.554 398 T N 1.948 116.580 114.554 0.131 0.000 2.866 398 T HA -0.064 4.287 4.350 0.000 0.000 0.293 398 T C -1.278 173.467 174.700 0.074 0.000 1.005 398 T CA 0.816 62.977 62.100 0.102 0.000 1.162 398 T CB -0.357 68.571 68.868 0.100 0.000 0.968 398 T HN 0.304 nan 8.240 nan 0.000 0.530 399 Y N 4.194 124.477 120.300 -0.028 0.000 2.433 399 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 399 Y C -1.691 174.423 175.900 0.357 0.000 1.026 399 Y CA -1.438 56.675 58.100 0.022 0.000 1.037 399 Y CB 1.231 39.657 38.460 -0.058 0.000 1.245 399 Y HN 0.665 nan 8.280 nan 0.000 0.443 400 Y N 2.940 122.895 120.300 -0.574 0.000 2.420 400 Y HA 0.372 4.922 4.550 0.000 0.000 0.334 400 Y C 0.349 175.621 175.900 -1.047 0.000 1.094 400 Y CA -1.478 56.335 58.100 -0.479 0.000 1.126 400 Y CB 2.013 40.448 38.460 -0.042 0.000 1.217 400 Y HN 0.658 nan 8.280 nan 0.000 0.462 401 S N 1.121 116.498 115.700 -0.539 0.000 3.065 401 S HA 0.067 4.537 4.470 0.000 0.000 0.311 401 S C -0.228 174.344 174.600 -0.046 0.000 1.204 401 S CA -0.680 57.333 58.200 -0.311 0.000 1.040 401 S CB -1.304 61.775 63.200 -0.202 0.000 1.436 401 S HN 0.791 nan 8.310 nan 0.000 0.532 402 N N 1.131 119.827 118.700 -0.006 0.000 2.646 402 N HA 0.237 4.977 4.740 0.000 0.000 0.303 402 N C 0.820 176.400 175.510 0.116 0.000 1.921 402 N CA -0.989 52.106 53.050 0.075 0.000 0.872 402 N CB 0.547 39.087 38.487 0.087 0.000 1.327 402 N HN 0.248 nan 8.380 nan 0.000 0.492 403 R N -0.245 120.357 120.500 0.170 0.000 2.153 403 R HA -0.149 4.191 4.340 0.000 0.000 0.252 403 R C 0.551 176.954 176.300 0.171 0.000 1.158 403 R CA 1.489 57.739 56.100 0.250 0.000 0.975 403 R CB -0.137 30.328 30.300 0.275 0.000 0.871 403 R HN 0.360 nan 8.270 nan 0.000 0.450 404 R N 0.000 120.574 120.500 0.123 0.000 2.786 404 R HA 0.000 4.340 4.340 0.000 0.000 0.208 404 R CA 0.000 56.155 56.100 0.091 0.000 0.921 404 R CB 0.000 30.347 30.300 0.078 0.000 0.687 404 R HN 0.000 nan 8.270 nan 0.000 0.535