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 2vl1_1_C DATA FIRST_RESID 28 DATA SEQUENCE LSIASGRLNQ TILETGSQFG GVARWGQESH EFGMRRLAGT ALDGAMRDWF DATA SEQUENCE TNECESLGCK VKVDKIGNMF AVYPGKNGGK PTATGSHLDT QPEAGKYDGI DATA SEQUENCE LGVLAGLEVL RTFKDNNYVP NYDVCVVVWF NEEGARFARS CTGSSVWSHD DATA SEQUENCE LSLEEAYGLM SVGEDKPESV YDSLKNIGYI GDTPASYKEN EIDAHFELHI DATA SEQUENCE EQGPILEDEN KAIGIVTGVQ AYNWQKVTVH GVGAHAGTTP WRLRKDALLM DATA SEQUENCE SSKMIVAASE IAQRHNGLFT CGIIDAKPYS VNIIPGEVSF TLDFRHPSDD DATA SEQUENCE VLATMLKEAA AEFDRLIKIN DGGALSYESE TLQVSPAVNF HEVCIECVSR DATA SEQUENCE SAFAQFKKDQ VRQIWSGAGH DSCQTAPHVP TSMIFIPSKD GLSHNYYEYS DATA SEQUENCE SPEEIENGFK VLLQAIINYD NYRVIRGHQF P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.874 176.870 0.007 0.000 1.165 28 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 28 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 29 S N 1.558 117.278 115.700 0.035 0.000 2.525 29 S HA 0.807 5.276 4.470 -0.003 0.000 0.278 29 S C -0.577 174.064 174.600 0.069 0.000 1.234 29 S CA -0.628 57.598 58.200 0.043 0.000 1.058 29 S CB 1.336 64.560 63.200 0.040 0.000 0.983 29 S HN 0.424 nan 8.310 nan 0.000 0.495 30 I N 2.137 122.754 120.570 0.078 0.000 2.412 30 I HA 0.486 4.654 4.170 -0.003 0.000 0.296 30 I C 0.421 176.579 176.117 0.068 0.000 0.987 30 I CA -0.906 60.465 61.300 0.119 0.000 1.180 30 I CB 1.710 39.830 38.000 0.199 0.000 1.340 30 I HN 0.873 nan 8.210 nan 0.000 0.455 31 A N 4.767 127.612 122.820 0.041 0.000 2.410 31 A HA 0.262 4.580 4.320 -0.003 0.000 0.292 31 A C 0.334 177.918 177.584 -0.000 0.000 1.232 31 A CA -0.040 52.005 52.037 0.014 0.000 0.893 31 A CB 0.004 19.003 19.000 -0.002 0.000 1.131 31 A HN 0.662 nan 8.150 nan 0.000 0.530 32 S N 2.257 117.965 115.700 0.013 0.000 2.525 32 S HA 0.411 4.879 4.470 -0.003 0.000 0.285 32 S C 1.583 176.181 174.600 -0.002 0.000 1.283 32 S CA 1.076 59.284 58.200 0.013 0.000 1.072 32 S CB -0.045 63.167 63.200 0.019 0.000 0.867 32 S HN 2.256 nan 8.310 nan 0.000 0.492 33 G N 4.569 113.362 108.800 -0.011 0.000 2.212 33 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.266 33 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.266 33 G C 0.966 175.846 174.900 -0.033 0.000 0.978 33 G CA 0.749 45.839 45.100 -0.017 0.000 0.632 33 G HN 0.720 nan 8.290 nan 0.000 0.537 34 R N -0.157 120.311 120.500 -0.053 0.000 2.075 34 R HA 0.096 4.435 4.340 -0.003 0.000 0.232 34 R C 2.599 178.851 176.300 -0.080 0.000 1.126 34 R CA 1.910 57.976 56.100 -0.056 0.000 0.963 34 R CB -0.306 29.957 30.300 -0.061 0.000 0.858 34 R HN 0.575 nan 8.270 nan 0.000 0.435 35 L N 1.380 122.509 121.223 -0.156 0.000 2.012 35 L HA -0.185 4.154 4.340 -0.003 0.000 0.210 35 L C 1.784 178.609 176.870 -0.075 0.000 1.073 35 L CA 2.227 56.968 54.840 -0.165 0.000 0.748 35 L CB -0.868 41.015 42.059 -0.293 0.000 0.891 35 L HN 0.234 nan 8.230 nan 0.000 0.431 36 N N -1.403 117.265 118.700 -0.052 0.000 2.120 36 N HA -0.213 4.526 4.740 -0.003 0.000 0.188 36 N C 1.859 177.365 175.510 -0.006 0.000 1.024 36 N CA 1.312 54.355 53.050 -0.012 0.000 0.852 36 N CB -0.073 38.410 38.487 -0.007 0.000 1.003 36 N HN 0.392 nan 8.380 nan 0.000 0.424 37 Q N -0.485 119.310 119.800 -0.008 0.000 2.167 37 Q HA -0.041 4.297 4.340 -0.003 0.000 0.202 37 Q C 1.844 177.840 176.000 -0.006 0.000 0.970 37 Q CA 1.300 57.104 55.803 0.002 0.000 0.855 37 Q CB -0.539 28.204 28.738 0.008 0.000 0.911 37 Q HN 0.475 nan 8.270 nan 0.000 0.438 38 T N 1.496 116.047 114.554 -0.006 0.000 2.777 38 T HA -0.050 4.298 4.350 -0.003 0.000 0.266 38 T C 2.041 176.703 174.700 -0.064 0.000 1.040 38 T CA 0.775 62.875 62.100 -0.000 0.000 1.141 38 T CB -0.169 68.737 68.868 0.064 0.000 0.868 38 T HN 0.184 nan 8.240 nan 0.000 0.444 39 I N 0.857 121.388 120.570 -0.064 0.000 2.163 39 I HA -0.175 3.993 4.170 -0.003 0.000 0.243 39 I C 2.229 178.265 176.117 -0.136 0.000 1.085 39 I CA 1.368 62.599 61.300 -0.116 0.000 1.347 39 I CB -0.389 37.542 38.000 -0.115 0.000 1.044 39 I HN 0.204 nan 8.210 nan 0.000 0.408 40 L N -0.153 121.020 121.223 -0.084 0.000 2.109 40 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 40 L C 2.429 179.326 176.870 0.044 0.000 1.086 40 L CA 1.269 56.096 54.840 -0.022 0.000 0.760 40 L CB -0.544 41.526 42.059 0.019 0.000 0.910 40 L HN 0.226 nan 8.230 nan 0.000 0.437 41 E N -0.150 120.028 120.200 -0.036 0.000 2.072 41 E HA -0.179 4.170 4.350 -0.003 0.000 0.190 41 E C 2.191 178.669 176.600 -0.203 0.000 0.982 41 E CA 1.851 58.194 56.400 -0.095 0.000 0.803 41 E CB -0.029 29.626 29.700 -0.075 0.000 0.755 41 E HN 0.547 nan 8.360 nan 0.000 0.453 42 T N -1.832 112.572 114.554 -0.250 0.000 2.857 42 T HA -0.050 4.298 4.350 -0.003 0.000 0.266 42 T C 2.072 176.694 174.700 -0.130 0.000 1.048 42 T CA 0.978 62.896 62.100 -0.303 0.000 1.139 42 T CB -0.580 68.022 68.868 -0.444 0.000 0.874 42 T HN 0.184 nan 8.240 nan 0.000 0.455 43 G N 0.912 109.671 108.800 -0.068 0.000 2.421 43 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.216 43 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.216 43 G C 1.917 176.856 174.900 0.064 0.000 1.171 43 G CA 0.951 46.077 45.100 0.044 0.000 0.775 43 G HN 0.526 nan 8.290 nan 0.000 0.543 44 S N -0.176 115.511 115.700 -0.022 0.000 2.370 44 S HA -0.171 4.298 4.470 -0.003 0.000 0.226 44 S C 2.376 176.728 174.600 -0.413 0.000 1.033 44 S CA 1.927 59.871 58.200 -0.427 0.000 1.011 44 S CB -0.176 62.776 63.200 -0.413 0.000 0.852 44 S HN 0.465 nan 8.310 nan 0.000 0.457 45 Q N -0.411 119.110 119.800 -0.463 0.000 2.163 45 Q HA 0.163 4.502 4.340 -0.003 0.000 0.198 45 Q C -0.317 175.197 176.000 -0.810 0.000 0.954 45 Q CA 1.088 56.438 55.803 -0.754 0.000 0.851 45 Q CB 0.140 28.209 28.738 -1.115 0.000 0.928 45 Q HN 0.533 nan 8.270 nan 0.000 0.459 46 F N -0.627 119.239 119.950 -0.138 0.000 2.449 46 F HA 0.524 5.049 4.527 -0.003 0.000 0.344 46 F C 0.677 176.439 175.800 -0.064 0.000 1.180 46 F CA -0.152 57.793 58.000 -0.092 0.000 1.209 46 F CB 1.558 40.501 39.000 -0.095 0.000 1.440 46 F HN 0.120 nan 8.300 nan 0.000 0.526 47 G N 0.404 109.235 108.800 0.051 0.000 2.175 47 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.182 47 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.182 47 G C 0.474 175.384 174.900 0.017 0.000 1.003 47 G CA -0.540 44.587 45.100 0.045 0.000 0.666 47 G HN 0.956 nan 8.290 nan 0.000 0.506 48 G N -0.006 108.764 108.800 -0.049 0.000 2.340 48 G HA2 0.644 4.603 3.960 -0.003 0.000 0.245 48 G HA3 0.644 4.603 3.960 -0.003 0.000 0.245 48 G C 0.332 175.157 174.900 -0.124 0.000 1.294 48 G CA 0.803 45.863 45.100 -0.067 0.000 0.896 48 G HN 1.647 nan 8.290 nan 0.000 0.522 49 V N -0.923 118.945 119.914 -0.075 0.000 3.181 49 V HA 0.847 4.965 4.120 -0.003 0.000 0.308 49 V C 0.787 176.736 176.094 -0.241 0.000 1.214 49 V CA -0.500 61.713 62.300 -0.145 0.000 1.053 49 V CB 1.031 32.800 31.823 -0.089 0.000 1.069 49 V HN 2.547 nan 8.190 nan 0.000 0.441 50 A N 0.165 122.845 122.820 -0.232 0.000 2.745 50 A HA -0.236 4.082 4.320 -0.003 0.000 0.296 50 A C 0.776 178.291 177.584 -0.116 0.000 1.500 50 A CA 1.339 53.233 52.037 -0.238 0.000 0.766 50 A CB -1.772 16.849 19.000 -0.631 0.000 1.030 50 A HN 1.562 nan 8.150 nan 0.000 0.489 51 R N -0.574 119.843 120.500 -0.137 0.000 2.486 51 R HA 0.123 4.462 4.340 -0.003 0.000 0.303 51 R C 0.823 177.085 176.300 -0.065 0.000 0.958 51 R CA 0.996 56.978 56.100 -0.198 0.000 1.077 51 R CB -0.090 30.079 30.300 -0.219 0.000 0.921 51 R HN 1.051 nan 8.270 nan 0.000 0.406 52 W N 3.915 125.166 121.300 -0.082 0.000 3.005 52 W HA 0.511 5.169 4.660 -0.003 0.000 0.374 52 W C -0.061 176.448 176.519 -0.016 0.000 1.076 52 W CA 0.040 57.369 57.345 -0.026 0.000 1.794 52 W CB 0.386 29.864 29.460 0.030 0.000 1.113 52 W HN 0.678 nan 8.180 nan 0.000 0.584 53 G N 0.251 108.938 108.800 -0.188 0.000 2.451 53 G HA2 0.188 4.146 3.960 -0.003 0.000 0.292 53 G HA3 0.188 4.146 3.960 -0.003 0.000 0.292 53 G C -0.347 174.421 174.900 -0.219 0.000 1.427 53 G CA -0.589 44.424 45.100 -0.144 0.000 0.792 53 G HN -0.127 nan 8.290 nan 0.000 0.498 54 Q N -0.233 119.479 119.800 -0.147 0.000 2.282 54 Q HA 0.176 4.514 4.340 -0.003 0.000 0.206 54 Q C 0.395 176.318 176.000 -0.128 0.000 0.878 54 Q CA 0.132 55.857 55.803 -0.130 0.000 0.944 54 Q CB 0.724 29.414 28.738 -0.080 0.000 1.100 54 Q HN 0.583 nan 8.270 nan 0.000 0.509 55 E N 0.875 120.970 120.200 -0.175 0.000 2.392 55 E HA 0.012 4.361 4.350 -0.003 0.000 0.256 55 E C 1.116 177.623 176.600 -0.155 0.000 1.145 55 E CA 0.169 56.480 56.400 -0.150 0.000 0.929 55 E CB 0.688 30.276 29.700 -0.186 0.000 0.998 55 E HN 0.104 nan 8.360 nan 0.000 0.442 56 S N 0.372 116.077 115.700 0.008 0.000 2.515 56 S HA -0.153 4.315 4.470 -0.003 0.000 0.231 56 S C 1.232 175.911 174.600 0.133 0.000 0.987 56 S CA 1.323 59.580 58.200 0.096 0.000 0.936 56 S CB -0.494 62.773 63.200 0.112 0.000 0.766 56 S HN 0.666 nan 8.310 nan 0.000 0.528 57 H N -0.646 118.377 119.070 -0.078 0.000 2.705 57 H HA 0.456 5.010 4.556 -0.003 0.000 0.269 57 H C 0.560 175.562 175.328 -0.544 0.000 0.998 57 H CA -0.269 55.626 56.048 -0.254 0.000 1.193 57 H CB -0.269 29.513 29.762 0.034 0.000 1.485 57 H HN 0.400 nan 8.280 nan 0.000 0.521 58 E N 1.625 121.251 120.200 -0.956 0.000 2.452 58 E HA 0.185 4.533 4.350 -0.003 0.000 0.293 58 E C -1.087 174.285 176.600 -2.046 0.000 1.535 58 E CA -0.403 55.036 56.400 -1.602 0.000 1.816 58 E CB -0.234 28.706 29.700 -1.268 0.000 1.494 58 E HN 0.553 nan 8.360 nan 0.000 0.464 59 F N -2.777 116.213 119.950 -1.599 0.000 2.686 59 F HA 0.739 5.264 4.527 -0.003 0.000 0.311 59 F C 0.147 175.710 175.800 -0.395 0.000 1.128 59 F CA -1.363 56.027 58.000 -1.017 0.000 0.946 59 F CB 0.650 39.299 39.000 -0.584 0.000 1.336 59 F HN -0.122 nan 8.300 nan 0.000 0.457 60 G N 0.914 109.696 108.800 -0.030 0.000 2.753 60 G HA2 0.720 4.678 3.960 -0.003 0.000 0.285 60 G HA3 0.720 4.678 3.960 -0.003 0.000 0.285 60 G C -1.319 173.653 174.900 0.121 0.000 1.344 60 G CA -1.095 44.053 45.100 0.080 0.000 1.050 60 G HN 0.551 nan 8.290 nan 0.000 0.532 61 M N -0.137 119.604 119.600 0.235 0.000 2.518 61 M HA 0.518 4.997 4.480 -0.003 0.000 0.300 61 M C -0.746 175.677 176.300 0.205 0.000 1.175 61 M CA -0.669 54.736 55.300 0.174 0.000 0.890 61 M CB 2.352 35.018 32.600 0.111 0.000 1.710 61 M HN 0.628 nan 8.290 nan 0.000 0.453 62 R N 1.690 122.270 120.500 0.133 0.000 2.713 62 R HA 0.449 4.787 4.340 -0.003 0.000 0.282 62 R C -1.247 175.100 176.300 0.078 0.000 1.472 62 R CA -0.237 55.929 56.100 0.111 0.000 1.060 62 R CB 1.156 31.524 30.300 0.114 0.000 1.237 62 R HN 0.829 nan 8.270 nan 0.000 0.484 63 R N 5.746 126.288 120.500 0.070 0.000 2.629 63 R HA 0.285 4.624 4.340 -0.003 0.000 0.275 63 R C -1.058 175.277 176.300 0.059 0.000 1.719 63 R CA -0.407 55.733 56.100 0.066 0.000 1.472 63 R CB 0.578 30.918 30.300 0.066 0.000 1.237 63 R HN 0.445 nan 8.270 nan 0.000 0.589 64 L N 2.174 123.429 121.223 0.054 0.000 2.436 64 L HA 0.435 4.774 4.340 -0.003 0.000 0.265 64 L C 0.803 177.725 176.870 0.087 0.000 1.168 64 L CA -0.449 54.419 54.840 0.047 0.000 0.815 64 L CB 1.151 43.221 42.059 0.017 0.000 1.109 64 L HN 0.516 nan 8.230 nan 0.000 0.462 65 A N 1.692 124.567 122.820 0.093 0.000 2.511 65 A HA 0.416 4.735 4.320 -0.003 0.000 0.242 65 A C 1.217 179.025 177.584 0.373 0.000 1.069 65 A CA 0.465 52.586 52.037 0.140 0.000 0.763 65 A CB -0.271 18.669 19.000 -0.100 0.000 1.001 65 A HN 1.131 nan 8.150 nan 0.000 0.498 66 G N 1.618 110.691 108.800 0.455 0.000 2.184 66 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.264 66 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.264 66 G C 0.572 175.642 174.900 0.283 0.000 0.975 66 G CA 1.347 46.720 45.100 0.455 0.000 0.642 66 G HN 2.053 nan 8.290 nan 0.000 0.536 67 T N -2.872 111.808 114.554 0.209 0.000 2.862 67 T HA 0.764 5.112 4.350 -0.003 0.000 0.276 67 T C 1.779 176.553 174.700 0.123 0.000 0.974 67 T CA 0.445 62.633 62.100 0.145 0.000 0.966 67 T CB 1.610 70.542 68.868 0.108 0.000 1.072 67 T HN 1.339 nan 8.240 nan 0.000 0.538 68 A N 0.332 123.215 122.820 0.104 0.000 1.940 68 A HA 0.017 4.335 4.320 -0.003 0.000 0.219 68 A C 2.330 179.974 177.584 0.100 0.000 1.176 68 A CA 1.421 53.519 52.037 0.100 0.000 0.631 68 A CB -1.165 17.887 19.000 0.087 0.000 0.814 68 A HN 0.821 nan 8.150 nan 0.000 0.446 69 L N -0.996 120.286 121.223 0.099 0.000 2.156 69 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 69 L C 2.326 179.228 176.870 0.054 0.000 1.095 69 L CA 1.331 56.236 54.840 0.109 0.000 0.770 69 L CB -0.424 41.707 42.059 0.120 0.000 0.914 69 L HN 0.383 nan 8.230 nan 0.000 0.439 70 D N 0.165 120.596 120.400 0.052 0.000 2.097 70 D HA -0.154 4.485 4.640 -0.003 0.000 0.195 70 D C 2.117 178.389 176.300 -0.047 0.000 0.989 70 D CA 1.499 55.506 54.000 0.011 0.000 0.827 70 D CB -0.102 40.740 40.800 0.070 0.000 0.966 70 D HN 0.196 nan 8.370 nan 0.000 0.456 71 G N 0.266 109.082 108.800 0.027 0.000 2.459 71 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.217 71 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.217 71 G C 1.746 176.679 174.900 0.055 0.000 1.183 71 G CA 1.566 46.724 45.100 0.096 0.000 0.776 71 G HN 0.445 nan 8.290 nan 0.000 0.552 72 A N 0.099 122.913 122.820 -0.009 0.000 1.902 72 A HA -0.024 4.294 4.320 -0.003 0.000 0.217 72 A C 2.335 179.556 177.584 -0.604 0.000 1.181 72 A CA 2.376 54.337 52.037 -0.128 0.000 0.623 72 A CB -0.376 18.662 19.000 0.064 0.000 0.818 72 A HN 0.418 nan 8.150 nan 0.000 0.443 73 M N -0.155 119.021 119.600 -0.706 0.000 2.132 73 M HA -0.066 4.412 4.480 -0.003 0.000 0.263 73 M C 1.981 178.158 176.300 -0.206 0.000 1.065 73 M CA 1.582 56.431 55.300 -0.751 0.000 1.122 73 M CB -0.518 31.850 32.600 -0.388 0.000 1.365 73 M HN 0.378 nan 8.290 nan 0.000 0.411 74 R N 0.082 120.498 120.500 -0.141 0.000 2.096 74 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 74 R C 1.705 178.126 176.300 0.200 0.000 1.127 74 R CA 1.648 57.724 56.100 -0.041 0.000 0.968 74 R CB -0.567 29.469 30.300 -0.439 0.000 0.861 74 R HN 0.451 nan 8.270 nan 0.000 0.440 75 D N -0.581 119.930 120.400 0.185 0.000 2.117 75 D HA -0.195 4.443 4.640 -0.003 0.000 0.198 75 D C 1.448 177.852 176.300 0.172 0.000 0.982 75 D CA 0.834 54.956 54.000 0.203 0.000 0.828 75 D CB -0.362 40.534 40.800 0.159 0.000 0.967 75 D HN 0.311 nan 8.370 nan 0.000 0.464 76 W N 0.765 122.034 121.300 -0.051 0.000 2.358 76 W HA -0.233 4.426 4.660 -0.003 0.000 0.303 76 W C 2.090 178.655 176.519 0.076 0.000 1.208 76 W CA 1.128 58.481 57.345 0.013 0.000 1.274 76 W CB -0.531 28.913 29.460 -0.026 0.000 1.138 76 W HN -0.067 nan 8.180 nan 0.000 0.515 77 F N 1.177 121.262 119.950 0.225 0.000 2.146 77 F HA -0.174 4.352 4.527 -0.003 0.000 0.298 77 F C 2.369 178.123 175.800 -0.077 0.000 1.096 77 F CA 2.491 60.535 58.000 0.073 0.000 1.275 77 F CB -0.889 38.212 39.000 0.169 0.000 1.008 77 F HN -0.275 nan 8.300 nan 0.000 0.480 78 T N 0.632 115.214 114.554 0.046 0.000 2.720 78 T HA -0.212 4.137 4.350 -0.003 0.000 0.268 78 T C 1.839 176.432 174.700 -0.178 0.000 1.037 78 T CA 1.612 63.685 62.100 -0.044 0.000 1.144 78 T CB -0.409 68.529 68.868 0.116 0.000 0.864 78 T HN 0.275 nan 8.240 nan 0.000 0.444 79 N N 0.656 119.242 118.700 -0.189 0.000 2.142 79 N HA -0.075 4.664 4.740 -0.003 0.000 0.186 79 N C 1.974 177.279 175.510 -0.341 0.000 1.023 79 N CA 0.878 53.791 53.050 -0.228 0.000 0.852 79 N CB -0.122 38.241 38.487 -0.208 0.000 0.998 79 N HN 0.416 nan 8.380 nan 0.000 0.424 80 E N 0.301 120.169 120.200 -0.554 0.000 2.072 80 E HA -0.083 4.265 4.350 -0.003 0.000 0.191 80 E C 2.187 178.543 176.600 -0.407 0.000 0.985 80 E CA 0.480 56.529 56.400 -0.584 0.000 0.801 80 E CB -0.308 28.848 29.700 -0.907 0.000 0.750 80 E HN 0.363 nan 8.360 nan 0.000 0.452 81 C N 0.936 119.954 119.300 -0.469 0.000 2.476 81 C HA -0.056 4.403 4.460 -0.003 0.000 0.278 81 C C 2.505 177.389 174.990 -0.178 0.000 1.274 81 C CA 0.428 59.239 59.018 -0.347 0.000 1.713 81 C CB -0.723 26.727 27.740 -0.483 0.000 2.039 81 C HN 0.488 nan 8.230 nan 0.000 0.484 82 E N 1.300 121.398 120.200 -0.170 0.000 2.204 82 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 82 E C 2.178 178.723 176.600 -0.092 0.000 0.990 82 E CA 1.574 57.910 56.400 -0.105 0.000 0.821 82 E CB -0.198 29.448 29.700 -0.089 0.000 0.750 82 E HN 0.795 nan 8.360 nan 0.000 0.477 83 S N 0.585 116.215 115.700 -0.116 0.000 2.447 83 S HA -0.060 4.409 4.470 -0.003 0.000 0.233 83 S C 1.831 176.401 174.600 -0.049 0.000 1.006 83 S CA 0.591 58.738 58.200 -0.087 0.000 0.957 83 S CB -0.183 62.948 63.200 -0.114 0.000 0.773 83 S HN 0.195 nan 8.310 nan 0.000 0.507 84 L N 0.559 121.763 121.223 -0.033 0.000 2.592 84 L HA 0.393 4.732 4.340 -0.003 0.000 0.227 84 L C 1.737 178.609 176.870 0.003 0.000 1.127 84 L CA 0.341 55.213 54.840 0.053 0.000 0.884 84 L CB -0.312 41.843 42.059 0.160 0.000 1.065 84 L HN 0.580 nan 8.230 nan 0.000 0.457 85 G N -0.699 108.064 108.800 -0.061 0.000 2.138 85 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.193 85 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.193 85 G C 0.168 174.984 174.900 -0.139 0.000 0.998 85 G CA -0.293 44.733 45.100 -0.124 0.000 0.668 85 G HN 0.260 nan 8.290 nan 0.000 0.516 86 C N 0.477 119.736 119.300 -0.068 0.000 2.605 86 C HA 0.617 5.075 4.460 -0.003 0.000 0.404 86 C C 0.895 175.874 174.990 -0.018 0.000 1.284 86 C CA -0.309 58.697 59.018 -0.020 0.000 2.199 86 C CB 1.117 28.871 27.740 0.024 0.000 2.647 86 C HN 0.624 nan 8.230 nan 0.000 0.604 87 K N 1.778 122.185 120.400 0.012 0.000 2.227 87 K HA 0.481 4.800 4.320 -0.003 0.000 0.280 87 K C -1.083 175.554 176.600 0.062 0.000 1.041 87 K CA -0.079 56.224 56.287 0.027 0.000 0.905 87 K CB 0.527 33.046 32.500 0.031 0.000 1.068 87 K HN 0.478 nan 8.250 nan 0.000 0.470 88 V N 6.046 125.995 119.914 0.060 0.000 2.318 88 V HA 0.280 4.398 4.120 -0.003 0.000 0.271 88 V C -0.319 175.854 176.094 0.132 0.000 1.030 88 V CA -0.767 61.595 62.300 0.103 0.000 0.844 88 V CB 0.631 32.503 31.823 0.082 0.000 1.015 88 V HN 0.710 nan 8.190 nan 0.000 0.460 89 K N 3.611 124.120 120.400 0.181 0.000 2.205 89 K HA 0.694 5.012 4.320 -0.003 0.000 0.279 89 K C -0.837 175.923 176.600 0.266 0.000 1.027 89 K CA -0.545 55.852 56.287 0.183 0.000 0.932 89 K CB 1.978 34.565 32.500 0.144 0.000 1.032 89 K HN 0.429 nan 8.250 nan 0.000 0.466 90 V N 2.909 122.954 119.914 0.218 0.000 2.495 90 V HA 0.133 4.251 4.120 -0.003 0.000 0.298 90 V C -0.286 175.937 176.094 0.216 0.000 1.031 90 V CA -0.982 61.471 62.300 0.256 0.000 0.871 90 V CB 1.524 33.493 31.823 0.243 0.000 0.988 90 V HN 0.900 nan 8.190 nan 0.000 0.432 91 D N 3.953 124.512 120.400 0.265 0.000 2.529 91 D HA 0.284 4.923 4.640 -0.003 0.000 0.273 91 D C 0.788 177.198 176.300 0.183 0.000 1.197 91 D CA -0.745 53.385 54.000 0.217 0.000 1.070 91 D CB 0.831 41.796 40.800 0.275 0.000 1.134 91 D HN 0.119 nan 8.370 nan 0.000 0.590 92 K N -0.583 119.917 120.400 0.166 0.000 2.280 92 K HA -0.022 4.296 4.320 -0.003 0.000 0.202 92 K C 1.204 177.926 176.600 0.204 0.000 1.047 92 K CA 0.513 56.910 56.287 0.183 0.000 0.942 92 K CB -0.305 32.295 32.500 0.167 0.000 0.739 92 K HN 0.432 nan 8.250 nan 0.000 0.457 93 I N -0.273 120.382 120.570 0.141 0.000 3.941 93 I HA 0.125 4.293 4.170 -0.003 0.000 0.335 93 I C 0.607 176.699 176.117 -0.041 0.000 1.402 93 I CA 0.387 61.725 61.300 0.065 0.000 1.112 93 I CB 0.193 38.243 38.000 0.085 0.000 1.043 93 I HN 0.322 nan 8.210 nan 0.000 0.395 94 G N 0.746 109.575 108.800 0.049 0.000 2.143 94 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.249 94 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.249 94 G C 0.054 175.044 174.900 0.150 0.000 0.981 94 G CA 0.055 45.183 45.100 0.048 0.000 0.665 94 G HN 0.417 nan 8.290 nan 0.000 0.528 95 N N 0.502 119.333 118.700 0.219 0.000 2.492 95 N HA 0.459 5.197 4.740 -0.003 0.000 0.262 95 N C 0.570 176.118 175.510 0.063 0.000 1.202 95 N CA 0.612 53.724 53.050 0.103 0.000 0.926 95 N CB 0.483 39.068 38.487 0.164 0.000 1.078 95 N HN 0.428 nan 8.380 nan 0.000 0.454 96 M N 1.798 121.275 119.600 -0.205 0.000 2.364 96 M HA 0.434 4.913 4.480 -0.003 0.000 0.334 96 M C -1.052 175.050 176.300 -0.329 0.000 1.107 96 M CA -0.541 54.733 55.300 -0.044 0.000 0.988 96 M CB 1.279 33.906 32.600 0.044 0.000 1.673 96 M HN 0.244 nan 8.290 nan 0.000 0.441 97 F N 1.698 121.650 119.950 0.004 0.000 2.513 97 F HA 0.566 5.091 4.527 -0.003 0.000 0.358 97 F C 0.073 175.917 175.800 0.074 0.000 1.118 97 F CA -0.965 57.032 58.000 -0.005 0.000 1.037 97 F CB 1.336 40.324 39.000 -0.020 0.000 1.276 97 F HN 0.625 nan 8.300 nan 0.000 0.446 98 A N 3.635 126.584 122.820 0.216 0.000 2.391 98 A HA 0.630 4.949 4.320 -0.003 0.000 0.316 98 A C -0.539 177.154 177.584 0.182 0.000 1.381 98 A CA -0.471 51.664 52.037 0.163 0.000 0.998 98 A CB -0.101 18.950 19.000 0.084 0.000 1.147 98 A HN 0.480 nan 8.150 nan 0.000 0.545 99 V N 3.779 123.799 119.914 0.177 0.000 2.364 99 V HA 0.154 4.272 4.120 -0.003 0.000 0.272 99 V C -0.496 175.715 176.094 0.194 0.000 1.036 99 V CA -0.289 62.129 62.300 0.197 0.000 0.880 99 V CB 0.477 32.401 31.823 0.168 0.000 0.991 99 V HN 0.751 nan 8.190 nan 0.000 0.460 100 Y N 8.448 128.821 120.300 0.122 0.000 2.341 100 Y HA 0.469 5.018 4.550 -0.003 0.000 0.340 100 Y C -2.000 173.979 175.900 0.131 0.000 0.997 100 Y CA -2.701 55.473 58.100 0.123 0.000 1.149 100 Y CB 1.813 40.371 38.460 0.163 0.000 1.171 100 Y HN 0.472 nan 8.280 nan 0.000 0.494 101 P HA 0.096 nan 4.420 nan 0.000 0.266 101 P C -0.094 177.246 177.300 0.067 0.000 1.215 101 P CA 0.330 63.408 63.100 -0.036 0.000 0.763 101 P CB 0.919 32.526 31.700 -0.155 0.000 0.806 102 G N 2.959 111.815 108.800 0.093 0.000 2.531 102 G HA2 0.253 4.211 3.960 -0.003 0.000 0.313 102 G HA3 0.253 4.211 3.960 -0.003 0.000 0.313 102 G C 0.748 175.610 174.900 -0.063 0.000 1.238 102 G CA -0.578 44.547 45.100 0.042 0.000 0.994 102 G HN 0.199 nan 8.290 nan 0.000 0.493 103 K N -0.289 120.022 120.400 -0.149 0.000 2.057 103 K HA -0.024 4.294 4.320 -0.003 0.000 0.206 103 K C 1.586 178.072 176.600 -0.191 0.000 1.050 103 K CA 1.458 57.639 56.287 -0.178 0.000 0.935 103 K CB 0.136 32.504 32.500 -0.220 0.000 0.715 103 K HN 0.342 nan 8.250 nan 0.000 0.439 104 N N -0.925 117.595 118.700 -0.301 0.000 2.184 104 N HA 0.138 4.876 4.740 -0.003 0.000 0.206 104 N C 0.797 176.265 175.510 -0.071 0.000 1.151 104 N CA 0.780 53.664 53.050 -0.277 0.000 0.878 104 N CB 1.281 39.403 38.487 -0.607 0.000 1.014 104 N HN 0.249 nan 8.380 nan 0.000 0.512 105 G N 1.182 109.979 108.800 -0.004 0.000 2.557 105 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.292 105 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.292 105 G C 0.456 175.502 174.900 0.244 0.000 1.162 105 G CA 0.516 45.680 45.100 0.107 0.000 0.964 105 G HN 0.925 nan 8.290 nan 0.000 0.541 106 G N -0.662 108.267 108.800 0.216 0.000 2.804 106 G HA2 0.023 3.982 3.960 -0.003 0.000 0.230 106 G HA3 0.023 3.982 3.960 -0.003 0.000 0.230 106 G C 0.000 175.011 174.900 0.184 0.000 1.386 106 G CA 0.738 45.970 45.100 0.220 0.000 0.875 106 G HN 1.393 nan 8.290 nan 0.000 0.557 107 K N 1.868 122.359 120.400 0.150 0.000 2.451 107 K HA 0.253 4.571 4.320 -0.003 0.000 0.280 107 K C -1.863 174.861 176.600 0.208 0.000 1.020 107 K CA -0.521 55.864 56.287 0.163 0.000 1.008 107 K CB 0.653 33.243 32.500 0.151 0.000 0.917 107 K HN 0.387 nan 8.250 nan 0.000 0.478 108 P HA 0.003 nan 4.420 nan 0.000 0.275 108 P C -0.671 176.802 177.300 0.289 0.000 1.228 108 P CA -0.313 62.949 63.100 0.269 0.000 0.786 108 P CB 0.578 32.436 31.700 0.263 0.000 0.927 109 T N 1.832 116.585 114.554 0.331 0.000 2.799 109 T HA 0.372 4.720 4.350 -0.003 0.000 0.296 109 T C 0.486 175.364 174.700 0.298 0.000 0.947 109 T CA 0.160 62.467 62.100 0.344 0.000 1.141 109 T CB 0.031 69.179 68.868 0.467 0.000 0.891 109 T HN 0.466 nan 8.240 nan 0.000 0.533 110 A N 3.286 126.263 122.820 0.261 0.000 2.312 110 A HA 0.719 5.038 4.320 -0.003 0.000 0.326 110 A C 0.374 178.072 177.584 0.190 0.000 1.172 110 A CA -0.667 51.526 52.037 0.260 0.000 0.821 110 A CB 1.163 20.373 19.000 0.349 0.000 1.166 110 A HN 0.702 nan 8.150 nan 0.000 0.493 111 T N 0.515 115.146 114.554 0.128 0.000 2.886 111 T HA 0.734 5.082 4.350 -0.003 0.000 0.292 111 T C -0.169 174.543 174.700 0.019 0.000 1.012 111 T CA 0.320 62.428 62.100 0.014 0.000 0.982 111 T CB 1.187 70.085 68.868 0.051 0.000 1.018 111 T HN 1.867 nan 8.240 nan 0.000 0.451 112 G N 1.631 110.427 108.800 -0.007 0.000 2.506 112 G HA2 0.647 4.605 3.960 -0.003 0.000 0.292 112 G HA3 0.647 4.605 3.960 -0.003 0.000 0.292 112 G C -1.125 173.929 174.900 0.255 0.000 1.425 112 G CA 0.034 45.212 45.100 0.130 0.000 0.788 112 G HN 0.936 nan 8.290 nan 0.000 0.490 113 S N -1.980 113.879 115.700 0.265 0.000 2.979 113 S HA 0.630 5.098 4.470 -0.003 0.000 0.302 113 S C -1.687 173.101 174.600 0.314 0.000 1.250 113 S CA 0.010 58.418 58.200 0.347 0.000 1.148 113 S CB 0.309 63.604 63.200 0.159 0.000 1.409 113 S HN 1.528 nan 8.310 nan 0.000 0.517 114 H N -0.248 118.913 119.070 0.151 0.000 2.747 114 H HA 0.728 5.282 4.556 -0.003 0.000 0.371 114 H C -0.079 175.245 175.328 -0.008 0.000 1.161 114 H CA -0.929 55.164 56.048 0.075 0.000 1.167 114 H CB 0.787 30.621 29.762 0.121 0.000 1.732 114 H HN 0.356 nan 8.280 nan 0.000 0.544 115 L N 0.285 121.497 121.223 -0.019 0.000 2.590 115 L HA 0.090 4.429 4.340 -0.003 0.000 0.227 115 L C 0.358 177.241 176.870 0.022 0.000 1.099 115 L CA -0.112 54.678 54.840 -0.084 0.000 0.872 115 L CB 0.019 41.987 42.059 -0.153 0.000 1.088 115 L HN 0.760 nan 8.230 nan 0.000 0.479 116 D N 0.519 121.000 120.400 0.135 0.000 2.339 116 D HA 0.161 4.799 4.640 -0.003 0.000 0.245 116 D C 0.108 176.527 176.300 0.199 0.000 1.115 116 D CA 0.053 54.129 54.000 0.125 0.000 0.917 116 D CB 1.727 42.559 40.800 0.052 0.000 1.192 116 D HN -0.028 nan 8.370 nan 0.000 0.428 117 T N -1.824 112.795 114.554 0.107 0.000 2.831 117 T HA 0.297 4.646 4.350 -0.003 0.000 0.287 117 T C 0.099 174.808 174.700 0.015 0.000 1.070 117 T CA -0.939 61.217 62.100 0.093 0.000 1.010 117 T CB 1.810 70.725 68.868 0.078 0.000 1.264 117 T HN 0.324 nan 8.240 nan 0.000 0.532 118 Q N 0.971 120.743 119.800 -0.047 0.000 2.396 118 Q HA 0.277 4.616 4.340 -0.003 0.000 0.221 118 Q C -1.462 174.500 176.000 -0.065 0.000 1.025 118 Q CA -2.102 53.618 55.803 -0.139 0.000 0.946 118 Q CB 0.700 29.242 28.738 -0.326 0.000 1.224 118 Q HN 0.507 nan 8.270 nan 0.000 0.539 119 P HA -0.129 nan 4.420 nan 0.000 0.216 119 P C -0.471 176.829 177.300 -0.001 0.000 1.150 119 P CA 1.420 64.498 63.100 -0.037 0.000 0.837 119 P CB 0.454 32.117 31.700 -0.062 0.000 0.786 120 E N -0.266 119.888 120.200 -0.078 0.000 2.186 120 E HA 0.598 4.946 4.350 -0.003 0.000 0.255 120 E C -0.827 175.682 176.600 -0.151 0.000 0.881 120 E CA -0.593 55.699 56.400 -0.181 0.000 0.752 120 E CB 1.779 31.186 29.700 -0.488 0.000 1.176 120 E HN 0.046 nan 8.360 nan 0.000 0.421 121 A N 2.180 125.052 122.820 0.085 0.000 2.532 121 A HA 0.863 5.181 4.320 -0.003 0.000 0.290 121 A C -0.007 177.714 177.584 0.229 0.000 1.143 121 A CA -0.486 51.621 52.037 0.117 0.000 0.728 121 A CB 1.581 20.631 19.000 0.084 0.000 1.317 121 A HN 0.545 nan 8.150 nan 0.000 0.414 122 G N -0.729 108.185 108.800 0.191 0.000 2.547 122 G HA2 0.471 4.429 3.960 -0.003 0.000 0.291 122 G HA3 0.471 4.429 3.960 -0.003 0.000 0.291 122 G C 0.153 175.081 174.900 0.047 0.000 1.211 122 G CA -0.463 44.748 45.100 0.184 0.000 0.950 122 G HN 0.705 nan 8.290 nan 0.000 0.504 123 K N -0.876 119.435 120.400 -0.148 0.000 2.418 123 K HA 0.121 4.439 4.320 -0.003 0.000 0.195 123 K C 0.955 177.230 176.600 -0.542 0.000 1.035 123 K CA 0.735 56.743 56.287 -0.464 0.000 1.003 123 K CB 0.150 32.121 32.500 -0.881 0.000 0.793 123 K HN 0.609 nan 8.250 nan 0.000 0.494 124 Y N -0.249 120.016 120.300 -0.057 0.000 2.581 124 Y HA 0.094 4.643 4.550 -0.003 0.000 0.271 124 Y C 0.535 176.330 175.900 -0.174 0.000 1.100 124 Y CA -0.866 57.163 58.100 -0.119 0.000 1.281 124 Y CB 0.233 38.616 38.460 -0.129 0.000 1.237 124 Y HN -0.084 nan 8.280 nan 0.000 0.514 125 D N 0.810 121.236 120.400 0.043 0.000 2.451 125 D HA 0.187 4.825 4.640 -0.003 0.000 0.254 125 D C 1.308 177.501 176.300 -0.178 0.000 1.204 125 D CA 1.877 55.877 54.000 0.001 0.000 0.896 125 D CB 0.588 41.546 40.800 0.264 0.000 1.136 125 D HN 0.563 nan 8.370 nan 0.000 0.499 126 G N 4.093 112.624 108.800 -0.449 0.000 2.779 126 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.230 126 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.230 126 G C 1.526 176.141 174.900 -0.476 0.000 1.243 126 G CA 0.432 45.036 45.100 -0.828 0.000 0.769 126 G HN 0.573 nan 8.290 nan 0.000 0.516 127 I N 0.907 121.273 120.570 -0.340 0.000 2.264 127 I HA -0.141 4.027 4.170 -0.003 0.000 0.248 127 I C 2.671 178.702 176.117 -0.142 0.000 1.111 127 I CA 1.638 62.813 61.300 -0.209 0.000 1.382 127 I CB -0.371 37.524 38.000 -0.174 0.000 1.060 127 I HN 0.372 nan 8.210 nan 0.000 0.418 128 L N 1.321 122.466 121.223 -0.131 0.000 2.013 128 L HA -0.149 4.189 4.340 -0.003 0.000 0.212 128 L C 2.380 179.223 176.870 -0.045 0.000 1.073 128 L CA 2.422 57.223 54.840 -0.064 0.000 0.753 128 L CB -1.241 40.785 42.059 -0.056 0.000 0.890 128 L HN 0.207 nan 8.230 nan 0.000 0.432 129 G N -1.269 107.492 108.800 -0.066 0.000 2.418 129 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.217 129 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.217 129 G C 1.497 176.401 174.900 0.007 0.000 1.158 129 G CA 1.070 46.169 45.100 -0.001 0.000 0.771 129 G HN 0.355 nan 8.290 nan 0.000 0.545 130 V N 0.801 120.692 119.914 -0.038 0.000 2.307 130 V HA -0.064 4.055 4.120 -0.003 0.000 0.245 130 V C 2.872 179.004 176.094 0.063 0.000 1.045 130 V CA 1.342 63.614 62.300 -0.046 0.000 1.024 130 V CB -0.393 31.307 31.823 -0.204 0.000 0.651 130 V HN 0.319 nan 8.190 nan 0.000 0.449 131 L N -0.031 121.220 121.223 0.047 0.000 2.156 131 L HA -0.067 4.272 4.340 -0.003 0.000 0.208 131 L C 2.675 179.569 176.870 0.039 0.000 1.095 131 L CA 1.175 56.073 54.840 0.096 0.000 0.770 131 L CB -0.703 41.391 42.059 0.058 0.000 0.914 131 L HN 0.354 nan 8.230 nan 0.000 0.439 132 A N 0.432 123.269 122.820 0.028 0.000 1.902 132 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 132 A C 2.407 180.063 177.584 0.121 0.000 1.181 132 A CA 1.655 53.733 52.037 0.068 0.000 0.623 132 A CB -1.159 17.931 19.000 0.151 0.000 0.818 132 A HN 0.422 nan 8.150 nan 0.000 0.443 133 G N -0.295 108.561 108.800 0.092 0.000 2.446 133 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.217 133 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.217 133 G C 1.577 176.511 174.900 0.057 0.000 1.168 133 G CA 0.963 46.108 45.100 0.075 0.000 0.771 133 G HN 0.423 nan 8.290 nan 0.000 0.551 134 L N 0.059 121.350 121.223 0.113 0.000 2.042 134 L HA -0.088 4.250 4.340 -0.003 0.000 0.210 134 L C 2.839 179.688 176.870 -0.035 0.000 1.076 134 L CA 2.046 56.925 54.840 0.065 0.000 0.749 134 L CB -0.200 41.961 42.059 0.169 0.000 0.893 134 L HN 0.287 nan 8.230 nan 0.000 0.432 135 E N -0.573 119.587 120.200 -0.066 0.000 2.150 135 E HA -0.161 4.188 4.350 -0.003 0.000 0.193 135 E C 1.992 178.558 176.600 -0.056 0.000 0.985 135 E CA 1.050 57.329 56.400 -0.201 0.000 0.814 135 E CB -0.081 29.253 29.700 -0.609 0.000 0.752 135 E HN 0.326 nan 8.360 nan 0.000 0.466 136 V N 0.637 120.590 119.914 0.065 0.000 2.295 136 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 136 V C 2.361 178.074 176.094 -0.635 0.000 1.049 136 V CA 1.738 63.913 62.300 -0.207 0.000 1.024 136 V CB -0.498 31.139 31.823 -0.310 0.000 0.648 136 V HN 0.323 nan 8.190 nan 0.000 0.447 137 L N -0.802 120.146 121.223 -0.458 0.000 2.056 137 L HA -0.147 4.191 4.340 -0.003 0.000 0.207 137 L C 2.764 179.480 176.870 -0.256 0.000 1.078 137 L CA 1.543 56.067 54.840 -0.526 0.000 0.749 137 L CB -0.665 41.212 42.059 -0.304 0.000 0.901 137 L HN 0.216 nan 8.230 nan 0.000 0.433 138 R N -0.382 120.044 120.500 -0.123 0.000 2.083 138 R HA -0.146 4.192 4.340 -0.003 0.000 0.237 138 R C 2.350 178.661 176.300 0.018 0.000 1.137 138 R CA 2.018 58.102 56.100 -0.027 0.000 0.951 138 R CB -0.601 29.675 30.300 -0.041 0.000 0.851 138 R HN 0.291 nan 8.270 nan 0.000 0.434 139 T N 0.643 115.194 114.554 -0.004 0.000 2.720 139 T HA -0.126 4.223 4.350 -0.003 0.000 0.268 139 T C 1.521 176.350 174.700 0.216 0.000 1.037 139 T CA 1.283 63.436 62.100 0.088 0.000 1.144 139 T CB -0.258 68.687 68.868 0.128 0.000 0.864 139 T HN 0.210 nan 8.240 nan 0.000 0.444 140 F N 1.099 121.051 119.950 0.004 0.000 2.102 140 F HA -0.096 4.430 4.527 -0.003 0.000 0.298 140 F C 2.735 178.624 175.800 0.147 0.000 1.105 140 F CA 0.775 58.815 58.000 0.068 0.000 1.239 140 F CB -0.129 38.822 39.000 -0.081 0.000 0.991 140 F HN 0.069 nan 8.300 nan 0.000 0.474 141 K N 0.635 121.235 120.400 0.332 0.000 2.001 141 K HA -0.193 4.125 4.320 -0.003 0.000 0.208 141 K C 1.469 178.181 176.600 0.186 0.000 1.048 141 K CA 1.883 58.339 56.287 0.282 0.000 0.932 141 K CB -0.241 32.413 32.500 0.256 0.000 0.715 141 K HN 0.061 nan 8.250 nan 0.000 0.437 142 D N 0.596 121.085 120.400 0.148 0.000 2.190 142 D HA -0.145 4.494 4.640 -0.003 0.000 0.200 142 D C 1.277 177.647 176.300 0.116 0.000 0.992 142 D CA 0.987 55.053 54.000 0.110 0.000 0.854 142 D CB -0.124 40.728 40.800 0.087 0.000 0.936 142 D HN 0.240 nan 8.370 nan 0.000 0.462 143 N N 0.065 118.859 118.700 0.156 0.000 2.280 143 N HA -0.021 4.717 4.740 -0.003 0.000 0.192 143 N C -0.123 175.484 175.510 0.161 0.000 1.109 143 N CA -0.014 53.128 53.050 0.152 0.000 0.855 143 N CB 0.238 38.829 38.487 0.173 0.000 0.974 143 N HN 0.255 nan 8.380 nan 0.000 0.482 144 N N 0.218 119.016 118.700 0.164 0.000 2.735 144 N HA -0.280 4.458 4.740 -0.003 0.000 0.248 144 N C -1.132 174.455 175.510 0.128 0.000 1.083 144 N CA 0.141 53.269 53.050 0.130 0.000 0.703 144 N CB -1.079 37.456 38.487 0.079 0.000 1.005 144 N HN 0.313 nan 8.380 nan 0.000 0.550 145 Y N 0.500 120.820 120.300 0.034 0.000 2.341 145 Y HA 0.440 4.988 4.550 -0.003 0.000 0.340 145 Y C -0.219 175.590 175.900 -0.152 0.000 0.997 145 Y CA -0.424 57.622 58.100 -0.090 0.000 1.149 145 Y CB 0.944 39.314 38.460 -0.150 0.000 1.171 145 Y HN -0.068 nan 8.280 nan 0.000 0.494 146 V N 9.403 128.973 119.914 -0.574 0.000 2.350 146 V HA 0.344 4.462 4.120 -0.003 0.000 0.276 146 V C -2.055 173.653 176.094 -0.642 0.000 1.028 146 V CA -2.017 60.053 62.300 -0.384 0.000 0.860 146 V CB 0.919 32.611 31.823 -0.218 0.000 0.990 146 V HN 0.709 nan 8.190 nan 0.000 0.453 147 P HA 0.176 nan 4.420 nan 0.000 0.272 147 P C 0.396 177.602 177.300 -0.156 0.000 1.223 147 P CA -0.227 62.728 63.100 -0.242 0.000 0.784 147 P CB 0.929 32.648 31.700 0.032 0.000 0.923 148 N N 0.130 118.768 118.700 -0.104 0.000 2.244 148 N HA -0.101 4.637 4.740 -0.003 0.000 0.183 148 N C 0.225 175.478 175.510 -0.428 0.000 1.016 148 N CA 1.484 54.400 53.050 -0.223 0.000 0.866 148 N CB -0.209 38.203 38.487 -0.125 0.000 0.980 148 N HN 0.523 nan 8.380 nan 0.000 0.430 149 Y N 0.416 120.743 120.300 0.045 0.000 2.602 149 Y HA 0.262 4.810 4.550 -0.003 0.000 0.342 149 Y C -0.113 175.875 175.900 0.147 0.000 1.029 149 Y CA -1.355 56.795 58.100 0.084 0.000 1.080 149 Y CB 0.746 39.263 38.460 0.094 0.000 1.284 149 Y HN -0.223 nan 8.280 nan 0.000 0.485 150 D N 0.860 121.449 120.400 0.315 0.000 2.506 150 D HA 0.259 4.897 4.640 -0.003 0.000 0.234 150 D C -0.798 175.706 176.300 0.341 0.000 1.143 150 D CA 0.571 54.745 54.000 0.291 0.000 0.871 150 D CB 0.670 41.614 40.800 0.240 0.000 1.190 150 D HN 0.140 nan 8.370 nan 0.000 0.459 151 V N 1.748 121.885 119.914 0.371 0.000 2.680 151 V HA 0.520 4.638 4.120 -0.003 0.000 0.309 151 V C 0.167 176.445 176.094 0.307 0.000 1.052 151 V CA -0.869 61.641 62.300 0.350 0.000 0.908 151 V CB 1.660 33.712 31.823 0.382 0.000 1.001 151 V HN 0.902 nan 8.190 nan 0.000 0.431 152 C N 2.933 122.389 119.300 0.260 0.000 2.712 152 C HA 0.909 5.368 4.460 -0.003 0.000 0.308 152 C C -0.578 174.513 174.990 0.169 0.000 1.201 152 C CA -0.690 58.465 59.018 0.229 0.000 1.554 152 C CB 1.033 28.928 27.740 0.259 0.000 2.117 152 C HN 0.619 nan 8.230 nan 0.000 0.480 153 V N 3.339 123.343 119.914 0.150 0.000 2.394 153 V HA 0.578 4.697 4.120 -0.003 0.000 0.282 153 V C 0.028 176.122 176.094 0.000 0.000 1.031 153 V CA -0.232 62.141 62.300 0.122 0.000 0.881 153 V CB 1.313 33.285 31.823 0.247 0.000 0.982 153 V HN 0.846 nan 8.190 nan 0.000 0.451 154 V N 5.364 125.159 119.914 -0.198 0.000 2.459 154 V HA 0.468 4.586 4.120 -0.003 0.000 0.295 154 V C -0.148 175.589 176.094 -0.595 0.000 1.029 154 V CA -0.687 61.210 62.300 -0.671 0.000 0.874 154 V CB 1.840 32.947 31.823 -1.194 0.000 0.985 154 V HN 0.584 nan 8.190 nan 0.000 0.438 155 V N 3.873 123.398 119.914 -0.648 0.000 2.328 155 V HA 0.359 4.477 4.120 -0.003 0.000 0.278 155 V C -0.695 175.159 176.094 -0.401 0.000 1.021 155 V CA -0.612 61.418 62.300 -0.450 0.000 0.838 155 V CB 0.802 32.356 31.823 -0.447 0.000 0.999 155 V HN 0.892 nan 8.190 nan 0.000 0.447 156 W N 3.943 125.180 121.300 -0.104 0.000 2.315 156 W HA 0.514 5.172 4.660 -0.003 0.000 0.316 156 W C 0.106 176.663 176.519 0.063 0.000 1.211 156 W CA -0.660 56.663 57.345 -0.036 0.000 1.201 156 W CB 0.759 30.202 29.460 -0.028 0.000 1.184 156 W HN 0.535 nan 8.180 nan 0.000 0.544 157 F N 4.048 124.128 119.950 0.216 0.000 2.471 157 F HA 0.100 4.626 4.527 -0.003 0.000 0.353 157 F C 1.098 176.983 175.800 0.142 0.000 1.113 157 F CA -0.517 57.565 58.000 0.137 0.000 1.262 157 F CB 0.411 39.481 39.000 0.117 0.000 1.146 157 F HN 0.539 nan 8.300 nan 0.000 0.578 158 N N 3.154 121.246 118.700 -1.014 0.000 2.689 158 N HA -0.266 4.473 4.740 -0.003 0.000 0.263 158 N C 1.069 176.412 175.510 -0.279 0.000 0.987 158 N CA 1.042 53.642 53.050 -0.750 0.000 0.782 158 N CB -0.565 37.314 38.487 -1.014 0.000 0.903 158 N HN 0.794 nan 8.380 nan 0.000 0.547 159 E N 0.450 120.526 120.200 -0.207 0.000 2.107 159 E HA -0.163 4.185 4.350 -0.003 0.000 0.191 159 E C 0.825 177.295 176.600 -0.217 0.000 0.982 159 E CA 1.010 57.277 56.400 -0.222 0.000 0.809 159 E CB 0.151 29.635 29.700 -0.361 0.000 0.756 159 E HN 0.628 nan 8.360 nan 0.000 0.459 160 E N -0.244 119.832 120.200 -0.206 0.000 2.150 160 E HA -0.091 4.257 4.350 -0.003 0.000 0.193 160 E C 1.165 177.819 176.600 0.091 0.000 0.985 160 E CA 0.955 57.310 56.400 -0.075 0.000 0.814 160 E CB -0.203 29.462 29.700 -0.057 0.000 0.752 160 E HN 0.440 nan 8.360 nan 0.000 0.466 161 G N 0.701 109.569 108.800 0.113 0.000 2.198 161 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.257 161 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.257 161 G C 0.793 175.818 174.900 0.209 0.000 1.042 161 G CA 0.756 46.029 45.100 0.288 0.000 0.791 161 G HN 0.491 nan 8.290 nan 0.000 0.502 162 A N -0.429 122.435 122.820 0.073 0.000 1.944 162 A HA 0.486 4.804 4.320 -0.003 0.000 0.209 162 A C 2.047 179.592 177.584 -0.065 0.000 1.328 162 A CA 1.582 53.605 52.037 -0.023 0.000 0.693 162 A CB -0.094 18.864 19.000 -0.069 0.000 0.994 162 A HN 0.440 nan 8.150 nan 0.000 0.485 163 R N -1.871 118.569 120.500 -0.099 0.000 2.119 163 R HA 0.101 4.440 4.340 -0.003 0.000 0.222 163 R C -0.905 175.041 176.300 -0.589 0.000 1.088 163 R CA 0.606 56.507 56.100 -0.331 0.000 0.984 163 R CB -0.018 30.066 30.300 -0.361 0.000 0.884 163 R HN 0.389 nan 8.270 nan 0.000 0.447 164 F N -0.471 119.517 119.950 0.062 0.000 2.507 164 F HA 0.425 4.951 4.527 -0.002 0.000 0.328 164 F C 0.169 176.047 175.800 0.130 0.000 1.136 164 F CA -1.170 56.890 58.000 0.101 0.000 0.930 164 F CB 1.894 40.972 39.000 0.129 0.000 1.166 164 F HN -0.118 nan 8.300 nan 0.000 0.436 165 A N 3.508 126.497 122.820 0.282 0.000 3.004 165 A HA 0.355 4.673 4.320 -0.003 0.000 0.254 165 A C 0.324 178.171 177.584 0.439 0.000 1.857 165 A CA 0.242 52.462 52.037 0.305 0.000 1.460 165 A CB -0.859 18.259 19.000 0.197 0.000 0.963 165 A HN 0.592 nan 8.150 nan 0.000 0.624 166 R N 0.318 121.057 120.500 0.398 0.000 2.549 166 R HA 0.327 4.665 4.340 -0.003 0.000 0.291 166 R C -0.318 176.043 176.300 0.102 0.000 1.164 166 R CA 0.265 56.499 56.100 0.225 0.000 0.973 166 R CB 0.621 31.012 30.300 0.152 0.000 1.210 166 R HN 0.351 nan 8.270 nan 0.000 0.422 167 S N 1.887 117.510 115.700 -0.129 0.000 2.603 167 S HA 0.249 4.717 4.470 -0.003 0.000 0.268 167 S C 0.284 174.815 174.600 -0.115 0.000 1.317 167 S CA 0.199 58.330 58.200 -0.114 0.000 1.012 167 S CB 0.729 63.812 63.200 -0.195 0.000 0.926 167 S HN 0.955 nan 8.310 nan 0.000 0.539 168 C N 1.726 120.972 119.300 -0.091 0.000 4.167 168 C HA -0.138 4.321 4.460 -0.003 0.000 0.302 168 C C 1.771 176.744 174.990 -0.029 0.000 1.384 168 C CA 0.566 59.534 59.018 -0.083 0.000 2.041 168 C CB -3.461 24.213 27.740 -0.110 0.000 1.303 168 C HN 1.055 nan 8.230 nan 0.000 0.718 169 T N 0.858 115.418 114.554 0.010 0.000 2.643 169 T HA -0.078 4.270 4.350 -0.003 0.000 0.264 169 T C 2.050 176.866 174.700 0.194 0.000 1.045 169 T CA 2.170 64.327 62.100 0.096 0.000 1.155 169 T CB -0.255 68.683 68.868 0.117 0.000 0.863 169 T HN 0.876 nan 8.240 nan 0.000 0.420 170 G N 1.392 110.369 108.800 0.295 0.000 2.421 170 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.216 170 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.216 170 G C 1.936 177.081 174.900 0.409 0.000 1.171 170 G CA 1.465 46.825 45.100 0.434 0.000 0.775 170 G HN 0.629 nan 8.290 nan 0.000 0.543 171 S N 0.297 116.105 115.700 0.180 0.000 2.423 171 S HA -0.019 4.450 4.470 -0.003 0.000 0.231 171 S C 2.376 177.007 174.600 0.051 0.000 1.014 171 S CA 1.549 59.633 58.200 -0.194 0.000 0.965 171 S CB -0.217 62.390 63.200 -0.989 0.000 0.785 171 S HN 0.206 nan 8.310 nan 0.000 0.495 172 S N 1.418 117.158 115.700 0.066 0.000 2.383 172 S HA 0.011 4.479 4.470 -0.003 0.000 0.227 172 S C 1.912 176.611 174.600 0.165 0.000 1.026 172 S CA 1.128 59.380 58.200 0.087 0.000 0.981 172 S CB -0.472 62.745 63.200 0.029 0.000 0.818 172 S HN 0.454 nan 8.310 nan 0.000 0.472 173 V N 0.043 120.076 119.914 0.198 0.000 2.358 173 V HA -0.155 3.964 4.120 -0.003 0.000 0.246 173 V C 1.840 178.120 176.094 0.311 0.000 1.047 173 V CA 1.563 63.972 62.300 0.182 0.000 1.035 173 V CB -0.698 31.209 31.823 0.141 0.000 0.658 173 V HN 0.686 nan 8.190 nan 0.000 0.452 174 W N 1.670 123.126 121.300 0.260 0.000 2.338 174 W HA -0.235 4.423 4.660 -0.003 0.000 0.304 174 W C 2.666 179.443 176.519 0.430 0.000 1.212 174 W CA 1.951 59.523 57.345 0.378 0.000 1.264 174 W CB -0.131 29.659 29.460 0.550 0.000 1.142 174 W HN 0.329 nan 8.180 nan 0.000 0.512 175 S N -1.471 114.538 115.700 0.514 0.000 2.593 175 S HA -0.010 4.458 4.470 -0.003 0.000 0.217 175 S C 0.451 175.255 174.600 0.340 0.000 0.966 175 S CA 0.861 59.239 58.200 0.297 0.000 0.914 175 S CB -0.949 62.483 63.200 0.387 0.000 0.776 175 S HN 0.590 nan 8.310 nan 0.000 0.523 176 H N -0.641 118.513 119.070 0.139 0.000 2.992 176 H HA -0.163 4.391 4.556 -0.003 0.000 0.266 176 H C 0.414 175.787 175.328 0.074 0.000 1.200 176 H CA 0.678 56.784 56.048 0.097 0.000 1.135 176 H CB -1.644 28.188 29.762 0.116 0.000 1.282 176 H HN 0.565 nan 8.280 nan 0.000 0.351 177 D N 0.586 121.088 120.400 0.169 0.000 2.277 177 D HA 0.068 4.706 4.640 -0.003 0.000 0.208 177 D C 0.491 176.815 176.300 0.040 0.000 0.962 177 D CA 0.542 54.587 54.000 0.076 0.000 0.865 177 D CB 0.421 41.242 40.800 0.035 0.000 0.939 177 D HN 0.245 nan 8.370 nan 0.000 0.510 178 L N 0.291 121.541 121.223 0.045 0.000 2.431 178 L HA 0.424 4.763 4.340 -0.003 0.000 0.266 178 L C -0.767 176.094 176.870 -0.015 0.000 0.978 178 L CA -0.719 54.131 54.840 0.017 0.000 0.822 178 L CB 1.925 44.000 42.059 0.026 0.000 1.310 178 L HN -0.069 nan 8.230 nan 0.000 0.409 179 S N 3.360 119.038 115.700 -0.036 0.000 2.580 179 S HA 0.250 4.718 4.470 -0.003 0.000 0.274 179 S C 0.987 175.521 174.600 -0.109 0.000 1.329 179 S CA -0.572 57.580 58.200 -0.080 0.000 1.036 179 S CB 1.095 64.259 63.200 -0.061 0.000 0.919 179 S HN 0.754 nan 8.310 nan 0.000 0.515 180 L N 1.281 122.399 121.223 -0.176 0.000 2.042 180 L HA -0.061 4.278 4.340 -0.003 0.000 0.210 180 L C 2.098 178.742 176.870 -0.377 0.000 1.076 180 L CA 1.968 56.610 54.840 -0.331 0.000 0.749 180 L CB -0.979 40.860 42.059 -0.366 0.000 0.893 180 L HN 0.776 nan 8.230 nan 0.000 0.432 181 E N -0.536 119.566 120.200 -0.164 0.000 2.152 181 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 181 E C 2.100 178.718 176.600 0.030 0.000 0.983 181 E CA 1.149 57.538 56.400 -0.018 0.000 0.818 181 E CB -0.104 29.601 29.700 0.008 0.000 0.758 181 E HN 0.645 nan 8.360 nan 0.000 0.467 182 E N 0.196 120.396 120.200 -0.000 0.000 2.072 182 E HA -0.136 4.212 4.350 -0.003 0.000 0.190 182 E C 1.949 178.584 176.600 0.058 0.000 0.982 182 E CA 0.972 57.392 56.400 0.034 0.000 0.803 182 E CB -0.082 29.631 29.700 0.023 0.000 0.755 182 E HN 0.239 nan 8.360 nan 0.000 0.453 183 A N 0.318 123.149 122.820 0.020 0.000 1.902 183 A HA -0.189 4.130 4.320 -0.003 0.000 0.217 183 A C 1.945 179.609 177.584 0.133 0.000 1.181 183 A CA 1.334 53.402 52.037 0.053 0.000 0.623 183 A CB -0.917 18.090 19.000 0.012 0.000 0.818 183 A HN 0.413 nan 8.150 nan 0.000 0.443 184 Y N 0.100 120.430 120.300 0.050 0.000 2.256 184 Y HA -0.099 4.450 4.550 -0.003 0.000 0.288 184 Y C 2.604 178.544 175.900 0.066 0.000 1.155 184 Y CA 0.599 58.739 58.100 0.067 0.000 1.203 184 Y CB -1.074 37.434 38.460 0.080 0.000 0.980 184 Y HN 0.325 nan 8.280 nan 0.000 0.530 185 G N -0.937 107.996 108.800 0.221 0.000 3.042 185 G HA2 0.119 4.078 3.960 -0.003 0.000 0.212 185 G HA3 0.119 4.078 3.960 -0.003 0.000 0.212 185 G C 0.440 175.440 174.900 0.165 0.000 1.166 185 G CA -0.301 44.894 45.100 0.158 0.000 0.767 185 G HN 0.126 nan 8.290 nan 0.000 0.546 186 L N 1.846 123.173 121.223 0.173 0.000 2.499 186 L HA 0.209 4.548 4.340 -0.003 0.000 0.273 186 L C 0.268 177.375 176.870 0.394 0.000 1.195 186 L CA -0.106 54.881 54.840 0.246 0.000 0.882 186 L CB 0.816 43.016 42.059 0.235 0.000 1.133 186 L HN 0.050 nan 8.230 nan 0.000 0.483 187 M N 2.448 122.282 119.600 0.391 0.000 2.363 187 M HA 0.234 4.712 4.480 -0.003 0.000 0.343 187 M C 0.269 176.742 176.300 0.288 0.000 1.165 187 M CA -0.525 54.988 55.300 0.355 0.000 1.046 187 M CB 1.504 34.218 32.600 0.191 0.000 1.648 187 M HN 0.615 nan 8.290 nan 0.000 0.452 188 S N 1.929 117.694 115.700 0.109 0.000 2.562 188 S HA 0.466 4.934 4.470 -0.003 0.000 0.281 188 S C -0.111 174.373 174.600 -0.194 0.000 1.333 188 S CA -0.772 57.199 58.200 -0.383 0.000 1.052 188 S CB 0.460 63.453 63.200 -0.346 0.000 0.884 188 S HN 0.485 nan 8.310 nan 0.000 0.506 189 V N 3.006 122.769 119.914 -0.251 0.000 2.532 189 V HA 0.685 4.804 4.120 -0.003 0.000 0.295 189 V C 1.197 177.219 176.094 -0.120 0.000 1.041 189 V CA 0.276 62.497 62.300 -0.131 0.000 0.926 189 V CB 0.700 32.462 31.823 -0.102 0.000 0.992 189 V HN 1.551 nan 8.190 nan 0.000 0.457 190 G N 3.584 112.336 108.800 -0.080 0.000 2.272 190 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.280 190 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.280 190 G C -0.210 174.652 174.900 -0.063 0.000 1.067 190 G CA 0.437 45.495 45.100 -0.070 0.000 0.902 190 G HN 0.717 nan 8.290 nan 0.000 0.500 191 E N -1.511 118.656 120.200 -0.056 0.000 2.336 191 E HA 0.431 4.780 4.350 -0.003 0.000 0.267 191 E C 0.816 177.398 176.600 -0.031 0.000 0.906 191 E CA -0.465 55.909 56.400 -0.042 0.000 0.781 191 E CB 1.339 31.013 29.700 -0.043 0.000 1.261 191 E HN 0.055 nan 8.360 nan 0.000 0.436 192 D N 1.518 121.905 120.400 -0.022 0.000 2.087 192 D HA -0.179 4.459 4.640 -0.003 0.000 0.192 192 D C 0.232 176.527 176.300 -0.008 0.000 0.993 192 D CA 1.544 55.534 54.000 -0.017 0.000 0.828 192 D CB 0.300 41.094 40.800 -0.010 0.000 0.968 192 D HN 0.166 nan 8.370 nan 0.000 0.448 193 K N 0.439 120.840 120.400 0.002 0.000 2.478 193 K HA 0.286 4.605 4.320 -0.003 0.000 0.236 193 K C -2.567 174.046 176.600 0.022 0.000 1.021 193 K CA -1.875 54.420 56.287 0.014 0.000 1.010 193 K CB 1.277 33.789 32.500 0.020 0.000 1.331 193 K HN 0.039 nan 8.250 nan 0.000 0.470 194 P HA -0.067 nan 4.420 nan 0.000 0.265 194 P C -0.955 176.391 177.300 0.077 0.000 1.193 194 P CA 0.365 63.485 63.100 0.034 0.000 0.765 194 P CB 0.764 32.484 31.700 0.034 0.000 0.823 195 E N 1.063 121.334 120.200 0.118 0.000 2.410 195 E HA 0.535 4.883 4.350 -0.003 0.000 0.269 195 E C -0.763 176.026 176.600 0.316 0.000 0.937 195 E CA -1.022 55.485 56.400 0.179 0.000 0.793 195 E CB 1.407 31.202 29.700 0.158 0.000 1.314 195 E HN 0.350 nan 8.360 nan 0.000 0.447 196 S N 0.343 116.211 115.700 0.281 0.000 2.632 196 S HA 0.164 4.633 4.470 -0.003 0.000 0.267 196 S C 1.177 175.926 174.600 0.247 0.000 1.276 196 S CA -0.589 57.787 58.200 0.294 0.000 0.998 196 S CB 1.395 64.716 63.200 0.202 0.000 0.953 196 S HN 0.436 nan 8.310 nan 0.000 0.547 197 V N 0.957 120.872 119.914 0.003 0.000 2.287 197 V HA -0.180 3.939 4.120 -0.003 0.000 0.248 197 V C 2.016 178.085 176.094 -0.043 0.000 1.053 197 V CA 2.318 64.474 62.300 -0.241 0.000 1.027 197 V CB -1.357 30.309 31.823 -0.261 0.000 0.646 197 V HN 0.925 nan 8.190 nan 0.000 0.447 198 Y N 1.491 121.728 120.300 -0.105 0.000 2.069 198 Y HA -0.327 4.221 4.550 -0.003 0.000 0.278 198 Y C 2.425 178.221 175.900 -0.173 0.000 1.175 198 Y CA 2.370 60.286 58.100 -0.307 0.000 1.134 198 Y CB -0.425 37.766 38.460 -0.449 0.000 0.965 198 Y HN 0.339 nan 8.280 nan 0.000 0.498 199 D N -0.796 119.623 120.400 0.031 0.000 2.117 199 D HA -0.159 4.479 4.640 -0.003 0.000 0.197 199 D C 2.419 178.705 176.300 -0.023 0.000 0.987 199 D CA 1.583 55.586 54.000 0.006 0.000 0.829 199 D CB -0.430 40.440 40.800 0.116 0.000 0.961 199 D HN 0.325 nan 8.370 nan 0.000 0.460 200 S N 0.223 115.957 115.700 0.058 0.000 2.353 200 S HA -0.102 4.366 4.470 -0.003 0.000 0.222 200 S C 2.169 176.783 174.600 0.024 0.000 1.035 200 S CA 0.690 58.958 58.200 0.113 0.000 1.025 200 S CB -0.303 63.070 63.200 0.288 0.000 0.902 200 S HN 0.233 nan 8.310 nan 0.000 0.440 201 L N 1.055 122.222 121.223 -0.092 0.000 2.131 201 L HA -0.068 4.270 4.340 -0.003 0.000 0.210 201 L C 2.657 179.435 176.870 -0.154 0.000 1.092 201 L CA 0.997 55.758 54.840 -0.132 0.000 0.759 201 L CB -0.363 41.533 42.059 -0.272 0.000 0.903 201 L HN 0.174 nan 8.230 nan 0.000 0.435 202 K N 0.216 120.439 120.400 -0.294 0.000 2.097 202 K HA -0.127 4.191 4.320 -0.003 0.000 0.205 202 K C 1.815 178.334 176.600 -0.135 0.000 1.050 202 K CA 1.043 57.152 56.287 -0.297 0.000 0.938 202 K CB -0.106 32.117 32.500 -0.462 0.000 0.718 202 K HN 0.298 nan 8.250 nan 0.000 0.442 203 N N 1.258 119.914 118.700 -0.073 0.000 2.188 203 N HA -0.136 4.603 4.740 -0.003 0.000 0.184 203 N C 1.803 177.324 175.510 0.018 0.000 1.018 203 N CA 1.328 54.371 53.050 -0.011 0.000 0.858 203 N CB -0.110 38.392 38.487 0.026 0.000 0.989 203 N HN 0.431 nan 8.380 nan 0.000 0.426 204 I N -4.126 116.477 120.570 0.055 0.000 3.728 204 I HA 0.361 4.529 4.170 -0.003 0.000 0.307 204 I C 0.885 177.037 176.117 0.059 0.000 1.276 204 I CA 0.261 61.637 61.300 0.126 0.000 1.285 204 I CB -0.084 38.064 38.000 0.246 0.000 1.038 204 I HN -0.019 nan 8.210 nan 0.000 0.445 205 G N 1.378 110.143 108.800 -0.058 0.000 2.171 205 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.238 205 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.238 205 G C -0.139 174.511 174.900 -0.417 0.000 1.039 205 G CA 0.177 45.144 45.100 -0.222 0.000 0.759 205 G HN 0.594 nan 8.290 nan 0.000 0.501 206 Y N -0.693 119.569 120.300 -0.064 0.000 2.720 206 Y HA 0.492 5.041 4.550 -0.003 0.000 0.268 206 Y C 1.215 177.064 175.900 -0.085 0.000 1.142 206 Y CA -0.679 57.389 58.100 -0.052 0.000 1.193 206 Y CB 0.598 39.038 38.460 -0.032 0.000 1.176 206 Y HN 0.299 nan 8.280 nan 0.000 0.542 207 I N 1.088 121.633 120.570 -0.041 0.000 2.291 207 I HA 0.302 4.471 4.170 -0.003 0.000 0.292 207 I C 0.996 177.119 176.117 0.010 0.000 1.064 207 I CA -0.086 61.200 61.300 -0.022 0.000 1.269 207 I CB 0.470 38.397 38.000 -0.122 0.000 1.418 207 I HN 0.238 nan 8.210 nan 0.000 0.485 208 G N 3.336 112.178 108.800 0.070 0.000 2.535 208 G HA2 0.174 4.132 3.960 -0.003 0.000 0.303 208 G HA3 0.174 4.132 3.960 -0.003 0.000 0.303 208 G C 0.042 174.985 174.900 0.071 0.000 1.237 208 G CA -0.262 44.879 45.100 0.068 0.000 0.986 208 G HN 0.524 nan 8.290 nan 0.000 0.494 209 D N -0.853 119.581 120.400 0.057 0.000 2.301 209 D HA 0.091 4.729 4.640 -0.003 0.000 0.206 209 D C 1.550 177.881 176.300 0.052 0.000 0.979 209 D CA 0.641 54.670 54.000 0.049 0.000 0.874 209 D CB 0.035 40.854 40.800 0.031 0.000 0.968 209 D HN 0.425 nan 8.370 nan 0.000 0.510 210 T N 1.207 115.795 114.554 0.056 0.000 2.928 210 T HA 0.243 4.591 4.350 -0.003 0.000 0.305 210 T C -2.528 172.205 174.700 0.054 0.000 1.035 210 T CA -1.383 60.741 62.100 0.039 0.000 1.145 210 T CB 0.989 69.867 68.868 0.017 0.000 0.963 210 T HN -0.109 nan 8.240 nan 0.000 0.545 211 P HA 0.328 nan 4.420 nan 0.000 0.275 211 P C -0.517 176.831 177.300 0.079 0.000 1.227 211 P CA -0.555 62.566 63.100 0.035 0.000 0.781 211 P CB 0.320 32.017 31.700 -0.005 0.000 0.906 212 A N 1.962 124.845 122.820 0.105 0.000 3.063 212 A HA 0.424 4.742 4.320 -0.003 0.000 0.263 212 A C 0.323 178.008 177.584 0.170 0.000 1.736 212 A CA 0.325 52.489 52.037 0.212 0.000 1.408 212 A CB -1.083 18.023 19.000 0.176 0.000 1.108 212 A HN 0.400 nan 8.150 nan 0.000 0.621 213 S N -0.216 115.532 115.700 0.079 0.000 2.566 213 S HA 0.399 4.868 4.470 -0.003 0.000 0.273 213 S C 0.369 174.645 174.600 -0.541 0.000 1.157 213 S CA -0.493 57.644 58.200 -0.106 0.000 0.938 213 S CB 0.524 63.718 63.200 -0.010 0.000 1.087 213 S HN 0.877 nan 8.310 nan 0.000 0.474 214 Y N 4.040 123.659 120.300 -1.135 0.000 2.497 214 Y HA 0.246 4.794 4.550 -0.003 0.000 0.292 214 Y C 1.465 176.977 175.900 -0.646 0.000 1.137 214 Y CA 1.109 58.329 58.100 -1.467 0.000 1.285 214 Y CB -0.224 37.028 38.460 -2.014 0.000 0.991 214 Y HN 0.556 nan 8.280 nan 0.000 0.556 215 K N 0.278 120.002 120.400 -1.128 0.000 2.243 215 K HA -0.025 4.294 4.320 -0.003 0.000 0.201 215 K C 1.276 177.669 176.600 -0.344 0.000 1.051 215 K CA 1.076 56.922 56.287 -0.737 0.000 0.970 215 K CB 0.090 32.143 32.500 -0.745 0.000 0.755 215 K HN 0.449 nan 8.250 nan 0.000 0.465 216 E N 0.432 120.468 120.200 -0.274 0.000 2.290 216 E HA -0.007 4.342 4.350 -0.003 0.000 0.199 216 E C 0.232 176.780 176.600 -0.086 0.000 0.912 216 E CA 0.320 56.635 56.400 -0.142 0.000 0.924 216 E CB 0.068 29.703 29.700 -0.107 0.000 0.901 216 E HN 0.047 nan 8.360 nan 0.000 0.487 217 N N 2.170 120.828 118.700 -0.070 0.000 2.816 217 N HA 0.073 4.811 4.740 -0.003 0.000 0.236 217 N C -1.141 174.460 175.510 0.151 0.000 1.076 217 N CA 0.047 53.085 53.050 -0.020 0.000 0.902 217 N CB 0.369 38.797 38.487 -0.099 0.000 1.149 217 N HN -0.075 nan 8.380 nan 0.000 0.506 218 E N 2.058 122.332 120.200 0.122 0.000 2.266 218 E HA 0.399 4.748 4.350 -0.003 0.000 0.277 218 E C 0.137 176.920 176.600 0.305 0.000 1.018 218 E CA -0.610 55.928 56.400 0.230 0.000 0.840 218 E CB 1.691 31.465 29.700 0.124 0.000 1.082 218 E HN 0.576 nan 8.360 nan 0.000 0.395 219 I N -1.638 119.190 120.570 0.430 0.000 2.957 219 I HA 0.417 4.586 4.170 -0.003 0.000 0.310 219 I C 0.002 176.294 176.117 0.292 0.000 1.063 219 I CA -0.714 60.800 61.300 0.357 0.000 1.033 219 I CB 2.064 40.301 38.000 0.396 0.000 1.230 219 I HN 0.356 nan 8.210 nan 0.000 0.447 220 D N 2.048 122.593 120.400 0.243 0.000 2.277 220 D HA 0.424 5.063 4.640 -0.003 0.000 0.209 220 D C 0.298 176.680 176.300 0.137 0.000 0.970 220 D CA 0.882 55.010 54.000 0.214 0.000 0.874 220 D CB 0.615 41.566 40.800 0.252 0.000 0.982 220 D HN 0.834 nan 8.370 nan 0.000 0.504 221 A N -1.193 121.649 122.820 0.037 0.000 2.586 221 A HA 0.472 4.791 4.320 -0.003 0.000 0.290 221 A C -1.709 175.785 177.584 -0.151 0.000 1.086 221 A CA -0.672 51.216 52.037 -0.247 0.000 0.665 221 A CB 1.089 19.576 19.000 -0.855 0.000 1.279 221 A HN 0.225 nan 8.150 nan 0.000 0.423 222 H N 0.415 119.194 119.070 -0.485 0.000 3.108 222 H HA 0.570 5.125 4.556 -0.003 0.000 0.329 222 H C -2.031 172.974 175.328 -0.539 0.000 0.978 222 H CA -0.244 55.616 56.048 -0.314 0.000 1.413 222 H CB 0.747 30.446 29.762 -0.104 0.000 1.670 222 H HN 0.463 nan 8.280 nan 0.000 0.512 223 F N 2.715 122.404 119.950 -0.436 0.000 2.443 223 F HA 0.290 4.816 4.527 -0.003 0.000 0.335 223 F C 0.350 175.866 175.800 -0.472 0.000 1.104 223 F CA -0.640 57.124 58.000 -0.394 0.000 1.013 223 F CB 1.920 40.774 39.000 -0.242 0.000 1.136 223 F HN 0.482 nan 8.300 nan 0.000 0.470 224 E N 3.496 123.580 120.200 -0.194 0.000 2.244 224 E HA 0.411 4.760 4.350 -0.003 0.000 0.260 224 E C -1.779 174.808 176.600 -0.021 0.000 0.884 224 E CA -1.008 55.322 56.400 -0.117 0.000 0.777 224 E CB 1.657 31.305 29.700 -0.087 0.000 1.197 224 E HN 0.612 nan 8.360 nan 0.000 0.416 225 L N 5.144 126.388 121.223 0.035 0.000 2.349 225 L HA 0.415 4.753 4.340 -0.003 0.000 0.275 225 L C -1.100 175.868 176.870 0.163 0.000 1.115 225 L CA 0.137 55.024 54.840 0.078 0.000 0.820 225 L CB 0.868 42.961 42.059 0.057 0.000 1.135 225 L HN 0.630 nan 8.230 nan 0.000 0.445 226 H N 4.158 123.313 119.070 0.143 0.000 3.037 226 H HA 0.396 4.950 4.556 -0.003 0.000 0.355 226 H C -0.895 174.509 175.328 0.128 0.000 1.263 226 H CA -0.565 55.591 56.048 0.181 0.000 1.129 226 H CB 1.886 31.814 29.762 0.276 0.000 1.861 226 H HN 0.747 nan 8.280 nan 0.000 0.546 227 I N -0.333 120.251 120.570 0.024 0.000 2.696 227 I HA 0.128 4.296 4.170 -0.003 0.000 0.284 227 I C 1.465 177.387 176.117 -0.324 0.000 1.129 227 I CA -0.074 61.177 61.300 -0.082 0.000 1.410 227 I CB 0.870 38.801 38.000 -0.115 0.000 1.399 227 I HN 0.660 nan 8.210 nan 0.000 0.579 228 E N 3.024 122.881 120.200 -0.573 0.000 2.110 228 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 228 E C 0.767 176.986 176.600 -0.635 0.000 0.988 228 E CA 1.760 57.542 56.400 -1.031 0.000 0.804 228 E CB 0.049 29.449 29.700 -0.501 0.000 0.745 228 E HN 0.912 nan 8.360 nan 0.000 0.458 229 Q N -2.070 117.540 119.800 -0.316 0.000 2.305 229 Q HA -0.192 4.146 4.340 -0.003 0.000 0.203 229 Q C 0.155 176.045 176.000 -0.183 0.000 0.663 229 Q CA 0.740 56.427 55.803 -0.193 0.000 1.389 229 Q CB -1.579 27.062 28.738 -0.162 0.000 1.566 229 Q HN 0.392 nan 8.270 nan 0.000 0.755 230 G N -0.593 108.083 108.800 -0.207 0.000 2.816 230 G HA2 0.588 4.547 3.960 -0.003 0.000 0.288 230 G HA3 0.588 4.547 3.960 -0.003 0.000 0.288 230 G C -2.620 172.197 174.900 -0.138 0.000 1.334 230 G CA -0.757 44.246 45.100 -0.162 0.000 0.978 230 G HN -0.097 nan 8.290 nan 0.000 0.493 231 P HA 0.173 nan 4.420 nan 0.000 0.257 231 P C 1.678 178.925 177.300 -0.088 0.000 1.241 231 P CA -0.066 62.980 63.100 -0.090 0.000 0.816 231 P CB 0.470 32.126 31.700 -0.074 0.000 1.150 232 I N -0.109 120.398 120.570 -0.105 0.000 2.127 232 I HA -0.250 3.918 4.170 -0.003 0.000 0.241 232 I C 2.418 178.492 176.117 -0.073 0.000 1.075 232 I CA 1.542 62.785 61.300 -0.095 0.000 1.334 232 I CB -0.743 37.181 38.000 -0.126 0.000 1.040 232 I HN -0.122 nan 8.210 nan 0.000 0.405 233 L N 0.111 121.290 121.223 -0.074 0.000 2.141 233 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 233 L C 2.609 179.442 176.870 -0.062 0.000 1.094 233 L CA 1.226 56.028 54.840 -0.063 0.000 0.763 233 L CB -0.515 41.507 42.059 -0.063 0.000 0.908 233 L HN 0.321 nan 8.230 nan 0.000 0.437 234 E N 0.268 120.430 120.200 -0.064 0.000 2.047 234 E HA -0.224 4.125 4.350 -0.003 0.000 0.191 234 E C 1.600 178.176 176.600 -0.041 0.000 0.987 234 E CA 1.287 57.656 56.400 -0.052 0.000 0.799 234 E CB 0.161 29.831 29.700 -0.050 0.000 0.752 234 E HN 0.403 nan 8.360 nan 0.000 0.449 235 D N 0.605 120.979 120.400 -0.044 0.000 2.182 235 D HA -0.148 4.490 4.640 -0.003 0.000 0.201 235 D C 0.993 177.275 176.300 -0.029 0.000 0.986 235 D CA 1.098 55.076 54.000 -0.036 0.000 0.847 235 D CB -0.052 40.724 40.800 -0.040 0.000 0.942 235 D HN 0.351 nan 8.370 nan 0.000 0.467 236 E N -0.235 119.946 120.200 -0.032 0.000 2.476 236 E HA 0.133 4.481 4.350 -0.003 0.000 0.196 236 E C -0.320 176.268 176.600 -0.020 0.000 1.029 236 E CA -0.263 56.123 56.400 -0.023 0.000 0.896 236 E CB 0.014 29.700 29.700 -0.023 0.000 1.012 236 E HN 0.224 nan 8.360 nan 0.000 0.475 237 N N 1.898 120.583 118.700 -0.025 0.000 2.758 237 N HA -0.125 4.613 4.740 -0.003 0.000 0.248 237 N C -1.043 174.449 175.510 -0.030 0.000 1.076 237 N CA 0.327 53.364 53.050 -0.022 0.000 0.696 237 N CB -0.142 38.339 38.487 -0.009 0.000 0.979 237 N HN 0.006 nan 8.380 nan 0.000 0.550 238 K N -0.092 120.279 120.400 -0.048 0.000 2.164 238 K HA 0.504 4.822 4.320 -0.003 0.000 0.258 238 K C 0.740 177.271 176.600 -0.114 0.000 0.951 238 K CA -0.099 56.146 56.287 -0.070 0.000 0.844 238 K CB 1.659 34.120 32.500 -0.065 0.000 1.099 238 K HN 0.134 nan 8.250 nan 0.000 0.435 239 A N 2.864 125.576 122.820 -0.180 0.000 1.943 239 A HA 0.150 4.468 4.320 -0.003 0.000 0.213 239 A C 0.632 178.008 177.584 -0.346 0.000 1.181 239 A CA 0.907 52.772 52.037 -0.287 0.000 0.653 239 A CB 0.255 18.986 19.000 -0.447 0.000 0.833 239 A HN 0.520 nan 8.150 nan 0.000 0.451 240 I N -0.835 119.529 120.570 -0.343 0.000 2.619 240 I HA 0.460 4.628 4.170 -0.003 0.000 0.292 240 I C -0.055 175.961 176.117 -0.168 0.000 1.100 240 I CA -0.346 60.776 61.300 -0.295 0.000 1.043 240 I CB 1.300 39.033 38.000 -0.445 0.000 1.239 240 I HN 0.108 nan 8.210 nan 0.000 0.420 241 G N 6.171 114.929 108.800 -0.070 0.000 2.368 241 G HA2 0.666 4.625 3.960 -0.003 0.000 0.320 241 G HA3 0.666 4.625 3.960 -0.003 0.000 0.320 241 G C -0.546 174.301 174.900 -0.087 0.000 1.158 241 G CA -0.393 44.691 45.100 -0.028 0.000 0.912 241 G HN 0.467 nan 8.290 nan 0.000 0.456 242 I N 2.833 123.352 120.570 -0.085 0.000 2.308 242 I HA 0.080 4.249 4.170 -0.003 0.000 0.293 242 I C 0.098 176.174 176.117 -0.068 0.000 1.078 242 I CA -0.486 60.770 61.300 -0.074 0.000 1.292 242 I CB 1.300 39.289 38.000 -0.018 0.000 1.423 242 I HN 0.031 nan 8.210 nan 0.000 0.493 243 V N 5.863 125.687 119.914 -0.150 0.000 2.470 243 V HA 0.054 4.172 4.120 -0.003 0.000 0.276 243 V C 1.321 177.503 176.094 0.146 0.000 1.040 243 V CA 0.081 62.307 62.300 -0.124 0.000 1.008 243 V CB 0.795 32.378 31.823 -0.400 0.000 0.990 243 V HN 0.908 nan 8.190 nan 0.000 0.477 244 T N 0.884 115.545 114.554 0.178 0.000 3.015 244 T HA 0.472 4.821 4.350 -0.003 0.000 0.250 244 T C 0.737 175.492 174.700 0.092 0.000 1.057 244 T CA 0.489 62.703 62.100 0.190 0.000 1.066 244 T CB 0.615 69.559 68.868 0.127 0.000 0.959 244 T HN 1.021 nan 8.240 nan 0.000 0.488 245 G N 0.071 108.864 108.800 -0.012 0.000 2.488 245 G HA2 0.527 4.486 3.960 -0.003 0.000 0.301 245 G HA3 0.527 4.486 3.960 -0.003 0.000 0.301 245 G C -2.175 172.598 174.900 -0.211 0.000 1.339 245 G CA -0.506 44.358 45.100 -0.393 0.000 0.803 245 G HN 0.295 nan 8.290 nan 0.000 0.482 246 V N 0.625 120.374 119.914 -0.275 0.000 2.789 246 V HA 0.532 4.650 4.120 -0.003 0.000 0.311 246 V C 0.266 176.340 176.094 -0.034 0.000 1.073 246 V CA -0.873 61.430 62.300 0.005 0.000 0.921 246 V CB 1.516 33.366 31.823 0.045 0.000 1.009 246 V HN 1.122 nan 8.190 nan 0.000 0.426 247 Q N 3.409 123.253 119.800 0.073 0.000 2.454 247 Q HA 0.636 4.975 4.340 -0.003 0.000 0.247 247 Q C 0.039 176.087 176.000 0.080 0.000 1.028 247 Q CA -0.182 55.590 55.803 -0.052 0.000 0.910 247 Q CB 1.060 29.784 28.738 -0.022 0.000 1.276 247 Q HN 0.933 nan 8.270 nan 0.000 0.489 248 A N 2.084 124.926 122.820 0.037 0.000 2.354 248 A HA 0.529 4.847 4.320 -0.003 0.000 0.269 248 A C -1.041 176.677 177.584 0.222 0.000 1.109 248 A CA -0.408 51.660 52.037 0.052 0.000 0.800 248 A CB -0.052 18.942 19.000 -0.010 0.000 1.045 248 A HN 0.753 nan 8.150 nan 0.000 0.489 249 Y N -0.574 119.743 120.300 0.029 0.000 2.625 249 Y HA 0.747 5.295 4.550 -0.003 0.000 0.338 249 Y C -0.919 175.033 175.900 0.087 0.000 1.123 249 Y CA -1.340 56.821 58.100 0.102 0.000 1.046 249 Y CB 1.392 39.933 38.460 0.134 0.000 1.299 249 Y HN 0.653 nan 8.280 nan 0.000 0.464 250 N N 0.725 119.656 118.700 0.384 0.000 2.369 250 N HA 0.470 5.209 4.740 -0.003 0.000 0.287 250 N C -2.447 173.449 175.510 0.643 0.000 1.067 250 N CA -0.420 52.820 53.050 0.318 0.000 0.888 250 N CB 1.393 40.027 38.487 0.245 0.000 1.616 250 N HN 0.621 nan 8.380 nan 0.000 0.482 251 W N 2.037 123.457 121.300 0.200 0.000 2.587 251 W HA 0.547 5.205 4.660 -0.002 0.000 0.324 251 W C -0.284 176.328 176.519 0.155 0.000 1.040 251 W CA -0.515 56.941 57.345 0.185 0.000 1.222 251 W CB 1.308 30.863 29.460 0.157 0.000 1.381 251 W HN 0.402 nan 8.180 nan 0.000 0.483 252 Q N 1.615 121.621 119.800 0.343 0.000 2.423 252 Q HA 0.412 4.751 4.340 -0.003 0.000 0.278 252 Q C -0.989 175.083 176.000 0.119 0.000 1.097 252 Q CA -1.113 54.829 55.803 0.231 0.000 0.809 252 Q CB 3.634 32.530 28.738 0.264 0.000 1.391 252 Q HN 0.351 nan 8.270 nan 0.000 0.428 253 K N 1.772 122.210 120.400 0.064 0.000 2.358 253 K HA 0.486 4.804 4.320 -0.003 0.000 0.260 253 K C -1.471 175.063 176.600 -0.111 0.000 0.956 253 K CA -0.424 55.838 56.287 -0.042 0.000 0.834 253 K CB 1.314 33.810 32.500 -0.007 0.000 1.102 253 K HN 0.338 nan 8.250 nan 0.000 0.431 254 V N 3.564 123.262 119.914 -0.359 0.000 2.427 254 V HA 0.317 4.436 4.120 -0.003 0.000 0.286 254 V C -0.387 175.474 176.094 -0.388 0.000 1.034 254 V CA -0.486 61.566 62.300 -0.413 0.000 0.893 254 V CB 1.790 33.161 31.823 -0.752 0.000 0.982 254 V HN 0.836 nan 8.190 nan 0.000 0.452 255 T N 4.508 118.965 114.554 -0.162 0.000 2.791 255 T HA 0.482 4.831 4.350 -0.003 0.000 0.288 255 T C -0.376 174.203 174.700 -0.202 0.000 0.999 255 T CA -0.342 61.648 62.100 -0.182 0.000 0.952 255 T CB 1.404 70.173 68.868 -0.164 0.000 0.938 255 T HN 0.316 nan 8.240 nan 0.000 0.444 256 V N 4.517 124.327 119.914 -0.173 0.000 2.407 256 V HA 0.323 4.442 4.120 -0.003 0.000 0.278 256 V C -0.363 175.609 176.094 -0.203 0.000 1.037 256 V CA -0.781 61.472 62.300 -0.078 0.000 0.900 256 V CB 0.567 32.415 31.823 0.042 0.000 0.983 256 V HN 0.877 nan 8.190 nan 0.000 0.459 257 H N 2.783 121.911 119.070 0.097 0.000 2.504 257 H HA 0.694 5.249 4.556 -0.003 0.000 0.322 257 H C 0.547 175.915 175.328 0.066 0.000 1.055 257 H CA 0.332 56.422 56.048 0.070 0.000 1.231 257 H CB 1.711 31.506 29.762 0.056 0.000 1.417 257 H HN 0.853 nan 8.280 nan 0.000 0.472 258 G N 1.420 110.315 108.800 0.158 0.000 3.252 258 G HA2 0.511 4.469 3.960 -0.003 0.000 0.181 258 G HA3 0.511 4.469 3.960 -0.003 0.000 0.181 258 G C -1.201 173.756 174.900 0.096 0.000 1.187 258 G CA -0.592 44.574 45.100 0.111 0.000 0.886 258 G HN 0.457 nan 8.290 nan 0.000 0.615 259 V N 0.648 120.603 119.914 0.068 0.000 2.525 259 V HA 0.617 4.736 4.120 -0.003 0.000 0.299 259 V C 0.682 176.801 176.094 0.040 0.000 1.034 259 V CA -0.457 61.876 62.300 0.054 0.000 0.863 259 V CB 1.157 33.007 31.823 0.044 0.000 0.999 259 V HN 0.998 nan 8.190 nan 0.000 0.423 260 G N 3.319 112.142 108.800 0.038 0.000 2.313 260 G HA2 0.565 4.524 3.960 -0.003 0.000 0.250 260 G HA3 0.565 4.524 3.960 -0.003 0.000 0.250 260 G C -0.055 174.854 174.900 0.016 0.000 1.281 260 G CA 0.758 45.872 45.100 0.023 0.000 0.917 260 G HN 1.303 nan 8.290 nan 0.000 0.501 261 A N 2.359 125.181 122.820 0.004 0.000 2.602 261 A HA 0.606 4.924 4.320 -0.003 0.000 0.290 261 A C -0.658 176.933 177.584 0.012 0.000 1.114 261 A CA -0.790 51.256 52.037 0.016 0.000 0.683 261 A CB 0.972 19.982 19.000 0.016 0.000 1.281 261 A HN 0.813 nan 8.150 nan 0.000 0.416 262 H N 1.240 120.284 119.070 -0.044 0.000 2.929 262 H HA 0.337 4.891 4.556 -0.003 0.000 0.317 262 H C 1.376 176.654 175.328 -0.084 0.000 1.031 262 H CA 0.832 56.847 56.048 -0.055 0.000 1.466 262 H CB 1.475 31.208 29.762 -0.050 0.000 1.482 262 H HN 0.745 nan 8.280 nan 0.000 0.561 263 A N 3.942 126.783 122.820 0.035 0.000 2.067 263 A HA -0.078 4.240 4.320 -0.003 0.000 0.219 263 A C 2.266 179.884 177.584 0.056 0.000 1.158 263 A CA 1.332 53.371 52.037 0.003 0.000 0.661 263 A CB -0.295 18.666 19.000 -0.066 0.000 0.801 263 A HN 0.775 nan 8.150 nan 0.000 0.452 264 G N -1.422 107.559 108.800 0.302 0.000 2.662 264 G HA2 0.112 4.070 3.960 -0.003 0.000 0.212 264 G HA3 0.112 4.070 3.960 -0.003 0.000 0.212 264 G C 1.365 176.203 174.900 -0.104 0.000 1.141 264 G CA 1.464 46.604 45.100 0.067 0.000 0.797 264 G HN 0.678 nan 8.290 nan 0.000 0.531 265 T N -2.577 111.878 114.554 -0.165 0.000 3.003 265 T HA 0.184 4.532 4.350 -0.003 0.000 0.261 265 T C 0.635 175.255 174.700 -0.134 0.000 1.003 265 T CA 0.045 62.019 62.100 -0.209 0.000 0.917 265 T CB 0.421 69.089 68.868 -0.334 0.000 1.084 265 T HN -0.047 nan 8.240 nan 0.000 0.522 266 T N 5.644 120.132 114.554 -0.110 0.000 2.727 266 T HA 0.449 4.798 4.350 -0.003 0.000 0.298 266 T C -2.522 172.062 174.700 -0.194 0.000 0.942 266 T CA -1.148 60.886 62.100 -0.110 0.000 0.997 266 T CB 1.168 69.991 68.868 -0.075 0.000 0.917 266 T HN 0.255 nan 8.240 nan 0.000 0.487 267 P HA 0.109 nan 4.420 nan 0.000 0.274 267 P C 0.271 177.491 177.300 -0.133 0.000 1.237 267 P CA -0.622 62.380 63.100 -0.164 0.000 0.793 267 P CB 1.026 32.703 31.700 -0.038 0.000 0.977 268 W N 1.541 122.846 121.300 0.009 0.000 2.305 268 W HA -0.227 4.433 4.660 -0.000 0.000 0.308 268 W C 2.654 179.180 176.519 0.011 0.000 1.226 268 W CA 1.584 58.935 57.345 0.009 0.000 1.253 268 W CB -0.879 28.585 29.460 0.007 0.000 1.146 268 W HN 0.445 nan 8.180 nan 0.000 0.507 269 R N 0.388 121.025 120.500 0.228 0.000 2.293 269 R HA -0.061 4.277 4.340 -0.003 0.000 0.219 269 R C 1.366 177.721 176.300 0.093 0.000 1.091 269 R CA 1.391 57.575 56.100 0.140 0.000 1.004 269 R CB -0.818 29.543 30.300 0.102 0.000 0.865 269 R HN 0.303 nan 8.270 nan 0.000 0.469 270 L N 0.837 122.102 121.223 0.070 0.000 2.731 270 L HA 0.254 4.592 4.340 -0.003 0.000 0.240 270 L C 0.328 177.223 176.870 0.041 0.000 1.120 270 L CA -0.492 54.374 54.840 0.043 0.000 0.913 270 L CB 0.221 42.291 42.059 0.018 0.000 1.213 270 L HN 0.108 nan 8.230 nan 0.000 0.515 271 R N 1.136 121.668 120.500 0.053 0.000 2.539 271 R HA 0.312 4.650 4.340 -0.003 0.000 0.275 271 R C -0.469 175.874 176.300 0.072 0.000 1.077 271 R CA -0.236 55.892 56.100 0.046 0.000 1.097 271 R CB 0.447 30.761 30.300 0.022 0.000 1.018 271 R HN -0.039 nan 8.270 nan 0.000 0.483 272 K N 1.505 121.941 120.400 0.060 0.000 2.753 272 K HA 0.100 4.419 4.320 -0.003 0.000 0.185 272 K C -1.244 175.394 176.600 0.064 0.000 1.071 272 K CA -0.406 55.922 56.287 0.069 0.000 0.999 272 K CB 0.968 33.508 32.500 0.066 0.000 1.244 272 K HN 0.471 nan 8.250 nan 0.000 0.594 273 D N 1.509 121.951 120.400 0.070 0.000 2.339 273 D HA 0.158 4.796 4.640 -0.003 0.000 0.241 273 D C 0.772 177.103 176.300 0.052 0.000 1.183 273 D CA -0.086 53.948 54.000 0.058 0.000 0.859 273 D CB 1.537 42.381 40.800 0.074 0.000 1.067 273 D HN 0.533 nan 8.370 nan 0.000 0.484 274 A N 4.045 126.892 122.820 0.044 0.000 2.014 274 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 274 A C 1.811 179.409 177.584 0.023 0.000 1.163 274 A CA 0.568 52.629 52.037 0.040 0.000 0.652 274 A CB -0.122 18.902 19.000 0.040 0.000 0.808 274 A HN 0.560 nan 8.150 nan 0.000 0.449 275 L N -1.043 120.188 121.223 0.013 0.000 2.162 275 L HA 0.105 4.443 4.340 -0.003 0.000 0.205 275 L C 2.085 178.939 176.870 -0.027 0.000 1.086 275 L CA 1.267 56.100 54.840 -0.012 0.000 0.778 275 L CB -0.475 41.577 42.059 -0.011 0.000 0.928 275 L HN 0.325 nan 8.230 nan 0.000 0.446 276 L N -0.682 120.543 121.223 0.003 0.000 2.012 276 L HA -0.214 4.125 4.340 -0.003 0.000 0.210 276 L C 2.454 179.314 176.870 -0.017 0.000 1.073 276 L CA 2.268 57.113 54.840 0.009 0.000 0.748 276 L CB -0.682 41.414 42.059 0.062 0.000 0.891 276 L HN 0.412 nan 8.230 nan 0.000 0.431 277 M N -0.750 118.846 119.600 -0.007 0.000 2.065 277 M HA -0.198 4.280 4.480 -0.003 0.000 0.259 277 M C 2.341 178.588 176.300 -0.088 0.000 1.069 277 M CA 2.220 57.506 55.300 -0.023 0.000 1.110 277 M CB -0.681 31.925 32.600 0.010 0.000 1.328 277 M HN 0.309 nan 8.290 nan 0.000 0.405 278 S N -0.220 115.416 115.700 -0.106 0.000 2.382 278 S HA -0.124 4.345 4.470 -0.003 0.000 0.228 278 S C 1.952 176.315 174.600 -0.395 0.000 1.027 278 S CA 1.500 59.541 58.200 -0.265 0.000 0.991 278 S CB -0.499 62.575 63.200 -0.211 0.000 0.823 278 S HN 0.599 nan 8.310 nan 0.000 0.469 279 S N 1.398 116.960 115.700 -0.231 0.000 2.368 279 S HA -0.053 4.415 4.470 -0.003 0.000 0.225 279 S C 1.831 176.344 174.600 -0.146 0.000 1.030 279 S CA 0.981 59.069 58.200 -0.187 0.000 0.999 279 S CB -0.161 62.974 63.200 -0.108 0.000 0.844 279 S HN 0.479 nan 8.310 nan 0.000 0.459 280 K N 0.788 121.121 120.400 -0.110 0.000 2.057 280 K HA 0.020 4.339 4.320 -0.003 0.000 0.207 280 K C 2.158 178.719 176.600 -0.064 0.000 1.049 280 K CA 1.261 57.508 56.287 -0.067 0.000 0.931 280 K CB -0.243 32.234 32.500 -0.039 0.000 0.714 280 K HN 0.348 nan 8.250 nan 0.000 0.440 281 M N 0.311 119.831 119.600 -0.134 0.000 2.175 281 M HA -0.125 4.353 4.480 -0.003 0.000 0.264 281 M C 2.093 178.357 176.300 -0.060 0.000 1.063 281 M CA 1.450 56.675 55.300 -0.124 0.000 1.119 281 M CB -0.251 32.076 32.600 -0.455 0.000 1.377 281 M HN 0.097 nan 8.290 nan 0.000 0.415 282 I N -0.628 119.819 120.570 -0.204 0.000 2.252 282 I HA -0.235 3.933 4.170 -0.003 0.000 0.245 282 I C 2.281 178.401 176.117 0.005 0.000 1.102 282 I CA 0.964 62.217 61.300 -0.079 0.000 1.385 282 I CB -0.402 37.486 38.000 -0.187 0.000 1.064 282 I HN 0.045 nan 8.210 nan 0.000 0.414 283 V N 1.076 120.974 119.914 -0.025 0.000 2.343 283 V HA -0.308 3.811 4.120 -0.003 0.000 0.247 283 V C 2.726 178.818 176.094 -0.004 0.000 1.051 283 V CA 2.040 64.339 62.300 -0.002 0.000 1.036 283 V CB -1.117 30.697 31.823 -0.015 0.000 0.654 283 V HN 0.499 nan 8.190 nan 0.000 0.451 284 A N 0.080 122.903 122.820 0.005 0.000 1.877 284 A HA -0.119 4.199 4.320 -0.003 0.000 0.216 284 A C 2.443 180.015 177.584 -0.020 0.000 1.186 284 A CA 2.172 54.224 52.037 0.025 0.000 0.620 284 A CB -0.881 18.178 19.000 0.098 0.000 0.822 284 A HN 0.574 nan 8.150 nan 0.000 0.443 285 A N -0.967 121.798 122.820 -0.092 0.000 1.902 285 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 285 A C 2.474 179.804 177.584 -0.424 0.000 1.181 285 A CA 2.187 54.013 52.037 -0.353 0.000 0.623 285 A CB -1.003 17.465 19.000 -0.888 0.000 0.818 285 A HN 0.527 nan 8.150 nan 0.000 0.443 286 S N -0.541 114.987 115.700 -0.287 0.000 2.359 286 S HA -0.213 4.256 4.470 -0.003 0.000 0.224 286 S C 1.921 176.567 174.600 0.078 0.000 1.035 286 S CA 1.809 60.058 58.200 0.082 0.000 1.018 286 S CB -0.352 62.958 63.200 0.183 0.000 0.876 286 S HN 0.680 nan 8.310 nan 0.000 0.448 287 E N 0.216 120.436 120.200 0.033 0.000 2.106 287 E HA -0.065 4.283 4.350 -0.003 0.000 0.192 287 E C 2.044 178.667 176.600 0.039 0.000 0.984 287 E CA 1.178 57.597 56.400 0.032 0.000 0.806 287 E CB -0.197 29.510 29.700 0.011 0.000 0.750 287 E HN 0.553 nan 8.360 nan 0.000 0.458 288 I N 1.144 121.745 120.570 0.050 0.000 2.226 288 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 288 I C 2.556 178.802 176.117 0.215 0.000 1.100 288 I CA 0.954 62.311 61.300 0.095 0.000 1.374 288 I CB -0.294 37.748 38.000 0.070 0.000 1.057 288 I HN 0.088 nan 8.210 nan 0.000 0.413 289 A N -0.082 122.907 122.820 0.282 0.000 1.877 289 A HA -0.287 4.032 4.320 -0.003 0.000 0.216 289 A C 2.292 180.030 177.584 0.256 0.000 1.186 289 A CA 1.745 54.000 52.037 0.364 0.000 0.620 289 A CB -0.715 18.541 19.000 0.427 0.000 0.822 289 A HN 0.463 nan 8.150 nan 0.000 0.443 290 Q N -0.799 119.103 119.800 0.169 0.000 2.170 290 Q HA -0.211 4.128 4.340 -0.003 0.000 0.203 290 Q C 2.291 178.332 176.000 0.068 0.000 0.976 290 Q CA 1.634 57.505 55.803 0.113 0.000 0.858 290 Q CB -0.113 28.672 28.738 0.079 0.000 0.907 290 Q HN 0.703 nan 8.270 nan 0.000 0.433 291 R N -0.611 119.894 120.500 0.009 0.000 2.091 291 R HA -0.163 4.176 4.340 -0.003 0.000 0.238 291 R C 1.186 177.391 176.300 -0.159 0.000 1.136 291 R CA 1.661 57.686 56.100 -0.125 0.000 0.959 291 R CB -0.102 30.042 30.300 -0.259 0.000 0.856 291 R HN 0.374 nan 8.270 nan 0.000 0.437 292 H N 0.466 119.592 119.070 0.093 0.000 2.524 292 H HA 0.152 4.706 4.556 -0.003 0.000 0.280 292 H C 0.007 175.471 175.328 0.228 0.000 1.018 292 H CA 0.141 56.255 56.048 0.109 0.000 1.165 292 H CB 0.226 30.020 29.762 0.053 0.000 1.411 292 H HN 0.326 nan 8.280 nan 0.000 0.569 293 N N 0.494 119.349 118.700 0.257 0.000 2.714 293 N HA -0.131 4.607 4.740 -0.003 0.000 0.250 293 N C 0.745 176.388 175.510 0.222 0.000 1.117 293 N CA 1.001 54.179 53.050 0.214 0.000 0.719 293 N CB -1.113 37.483 38.487 0.181 0.000 1.081 293 N HN 0.546 nan 8.380 nan 0.000 0.557 294 G N -0.714 108.295 108.800 0.348 0.000 2.795 294 G HA2 0.804 4.762 3.960 -0.003 0.000 0.267 294 G HA3 0.804 4.762 3.960 -0.003 0.000 0.267 294 G C -0.285 174.772 174.900 0.262 0.000 1.362 294 G CA -0.619 44.686 45.100 0.342 0.000 1.048 294 G HN 0.095 nan 8.290 nan 0.000 0.547 295 L N -0.515 120.876 121.223 0.279 0.000 2.381 295 L HA 0.617 4.955 4.340 -0.003 0.000 0.268 295 L C -1.405 175.615 176.870 0.249 0.000 0.997 295 L CA -0.735 54.233 54.840 0.213 0.000 0.818 295 L CB 2.423 44.561 42.059 0.131 0.000 1.310 295 L HN 0.491 nan 8.230 nan 0.000 0.416 296 F N 0.988 120.920 119.950 -0.030 0.000 2.565 296 F HA 0.735 5.260 4.527 -0.003 0.000 0.313 296 F C -0.890 174.800 175.800 -0.183 0.000 1.091 296 F CA -0.173 57.673 58.000 -0.257 0.000 0.915 296 F CB 2.309 41.094 39.000 -0.358 0.000 1.208 296 F HN 0.317 nan 8.300 nan 0.000 0.453 297 T N 4.581 118.355 114.554 -1.299 0.000 3.032 297 T HA 0.279 4.628 4.350 -0.003 0.000 0.312 297 T C -1.720 172.283 174.700 -1.162 0.000 1.078 297 T CA -0.524 60.975 62.100 -1.000 0.000 1.028 297 T CB 1.054 69.633 68.868 -0.482 0.000 1.091 297 T HN 0.783 nan 8.240 nan 0.000 0.457 298 C N 2.887 121.702 119.300 -0.809 0.000 2.264 298 C HA 0.749 5.208 4.460 -0.003 0.000 0.324 298 C C 1.549 176.391 174.990 -0.247 0.000 1.267 298 C CA -0.002 58.787 59.018 -0.382 0.000 1.618 298 C CB -1.000 26.668 27.740 -0.121 0.000 2.278 298 C HN 1.148 nan 8.230 nan 0.000 0.499 299 G N 4.859 113.525 108.800 -0.224 0.000 2.939 299 G HA2 0.296 4.254 3.960 -0.003 0.000 0.216 299 G HA3 0.296 4.254 3.960 -0.003 0.000 0.216 299 G C 0.193 175.017 174.900 -0.127 0.000 1.125 299 G CA 0.158 45.150 45.100 -0.181 0.000 0.766 299 G HN 0.666 nan 8.290 nan 0.000 0.541 300 I N 0.791 121.305 120.570 -0.094 0.000 2.533 300 I HA 0.565 4.734 4.170 -0.003 0.000 0.290 300 I C -1.467 174.666 176.117 0.026 0.000 1.056 300 I CA -0.845 60.426 61.300 -0.048 0.000 1.057 300 I CB 2.565 40.523 38.000 -0.069 0.000 1.240 300 I HN -0.070 nan 8.210 nan 0.000 0.423 301 I N 5.704 126.292 120.570 0.030 0.000 2.692 301 I HA 0.425 4.594 4.170 -0.003 0.000 0.293 301 I C -1.922 174.230 176.117 0.058 0.000 1.200 301 I CA -0.152 61.192 61.300 0.074 0.000 1.036 301 I CB 2.187 40.208 38.000 0.036 0.000 1.258 301 I HN 0.493 nan 8.210 nan 0.000 0.421 302 D N 7.158 127.604 120.400 0.076 0.000 2.936 302 D HA 0.494 5.132 4.640 -0.003 0.000 0.238 302 D C -1.100 175.254 176.300 0.090 0.000 1.248 302 D CA -0.327 53.715 54.000 0.071 0.000 0.903 302 D CB 2.391 43.211 40.800 0.034 0.000 1.544 302 D HN 0.565 nan 8.370 nan 0.000 0.543 303 A N 2.580 125.478 122.820 0.131 0.000 2.292 303 A HA 0.553 4.871 4.320 -0.003 0.000 0.319 303 A C -0.116 177.562 177.584 0.158 0.000 1.206 303 A CA -0.521 51.590 52.037 0.124 0.000 0.835 303 A CB 1.114 20.171 19.000 0.096 0.000 1.164 303 A HN 0.376 nan 8.150 nan 0.000 0.505 304 K N 2.849 123.311 120.400 0.103 0.000 2.259 304 K HA 0.455 4.773 4.320 -0.003 0.000 0.249 304 K C -2.110 174.537 176.600 0.078 0.000 0.942 304 K CA -1.878 54.469 56.287 0.100 0.000 0.816 304 K CB 2.209 34.752 32.500 0.071 0.000 1.155 304 K HN 0.424 nan 8.250 nan 0.000 0.428 305 P HA -0.078 nan 4.420 nan 0.000 0.249 305 P C -0.792 176.611 177.300 0.171 0.000 1.229 305 P CA 0.220 63.375 63.100 0.092 0.000 0.788 305 P CB -0.016 31.718 31.700 0.056 0.000 1.072 306 Y N -0.463 119.831 120.300 -0.010 0.000 2.924 306 Y HA -0.144 4.404 4.550 -0.002 0.000 0.085 306 Y C -0.893 174.994 175.900 -0.021 0.000 2.077 306 Y CA 0.536 58.628 58.100 -0.014 0.000 1.050 306 Y CB -1.752 36.702 38.460 -0.009 0.000 1.711 306 Y HN 0.121 nan 8.280 nan 0.000 0.318 307 S N 2.614 118.221 115.700 -0.155 0.000 2.535 307 S HA 0.535 5.004 4.470 -0.003 0.000 0.272 307 S C 0.282 174.771 174.600 -0.185 0.000 1.149 307 S CA -0.344 57.767 58.200 -0.148 0.000 0.888 307 S CB 1.353 64.508 63.200 -0.073 0.000 1.110 307 S HN 0.526 nan 8.310 nan 0.000 0.463 308 V N 3.377 123.188 119.914 -0.171 0.000 2.380 308 V HA -0.161 3.957 4.120 -0.003 0.000 0.251 308 V C 1.732 177.752 176.094 -0.124 0.000 1.063 308 V CA 2.370 64.584 62.300 -0.144 0.000 1.055 308 V CB -0.810 30.948 31.823 -0.108 0.000 0.657 308 V HN 0.910 nan 8.190 nan 0.000 0.455 309 N N -0.535 118.083 118.700 -0.136 0.000 2.273 309 N HA 0.208 4.946 4.740 -0.003 0.000 0.231 309 N C -0.266 175.108 175.510 -0.226 0.000 1.134 309 N CA 0.019 52.965 53.050 -0.173 0.000 0.856 309 N CB -0.023 38.345 38.487 -0.199 0.000 1.068 309 N HN 0.459 nan 8.380 nan 0.000 0.510 310 I N 1.063 121.539 120.570 -0.156 0.000 2.418 310 I HA 0.339 4.507 4.170 -0.003 0.000 0.287 310 I C -0.058 176.011 176.117 -0.080 0.000 1.008 310 I CA -1.074 60.152 61.300 -0.123 0.000 1.104 310 I CB 1.942 39.889 38.000 -0.089 0.000 1.264 310 I HN -0.144 nan 8.210 nan 0.000 0.438 311 I N 8.536 129.069 120.570 -0.062 0.000 2.752 311 I HA 0.008 4.177 4.170 -0.003 0.000 0.286 311 I C -2.002 174.107 176.117 -0.013 0.000 1.180 311 I CA -1.115 60.163 61.300 -0.036 0.000 1.404 311 I CB -0.129 37.853 38.000 -0.029 0.000 1.389 311 I HN 0.223 nan 8.210 nan 0.000 0.549 312 P HA 0.002 nan 4.420 nan 0.000 0.263 312 P C 0.786 178.105 177.300 0.032 0.000 1.195 312 P CA 0.187 63.296 63.100 0.016 0.000 0.762 312 P CB 0.776 32.487 31.700 0.018 0.000 0.799 313 G N 2.301 111.127 108.800 0.044 0.000 2.838 313 G HA2 -0.001 3.958 3.960 -0.003 0.000 0.210 313 G HA3 -0.001 3.958 3.960 -0.003 0.000 0.210 313 G C 0.120 175.068 174.900 0.080 0.000 1.153 313 G CA 0.226 45.364 45.100 0.063 0.000 0.778 313 G HN 0.551 nan 8.290 nan 0.000 0.539 314 E N -0.242 119.992 120.200 0.057 0.000 2.311 314 E HA 0.464 4.813 4.350 -0.003 0.000 0.281 314 E C -1.900 174.709 176.600 0.016 0.000 0.905 314 E CA -0.472 55.942 56.400 0.022 0.000 0.778 314 E CB 2.489 32.223 29.700 0.057 0.000 1.240 314 E HN -0.101 nan 8.360 nan 0.000 0.410 315 V N 2.695 122.605 119.914 -0.006 0.000 2.638 315 V HA 0.463 4.581 4.120 -0.003 0.000 0.306 315 V C -0.476 175.650 176.094 0.052 0.000 1.052 315 V CA -0.710 61.620 62.300 0.050 0.000 0.885 315 V CB 2.078 33.953 31.823 0.087 0.000 0.999 315 V HN 0.635 nan 8.190 nan 0.000 0.424 316 S N 4.776 120.516 115.700 0.066 0.000 2.472 316 S HA 0.894 5.363 4.470 -0.003 0.000 0.303 316 S C -0.828 173.860 174.600 0.147 0.000 1.099 316 S CA -0.449 57.768 58.200 0.028 0.000 1.077 316 S CB 1.046 64.242 63.200 -0.007 0.000 1.031 316 S HN 0.671 nan 8.310 nan 0.000 0.487 317 F N -0.332 119.599 119.950 -0.031 0.000 2.619 317 F HA 0.725 5.250 4.527 -0.003 0.000 0.308 317 F C -0.195 175.598 175.800 -0.012 0.000 1.097 317 F CA -1.063 56.918 58.000 -0.031 0.000 0.953 317 F CB 0.679 39.658 39.000 -0.036 0.000 1.287 317 F HN 0.454 nan 8.300 nan 0.000 0.446 318 T N 1.265 115.874 114.554 0.092 0.000 2.909 318 T HA 0.732 5.081 4.350 -0.003 0.000 0.286 318 T C -0.712 174.030 174.700 0.070 0.000 1.002 318 T CA -0.713 61.380 62.100 -0.011 0.000 1.074 318 T CB 1.326 70.121 68.868 -0.121 0.000 0.984 318 T HN 0.758 nan 8.240 nan 0.000 0.495 319 L N 2.573 123.845 121.223 0.082 0.000 2.349 319 L HA 0.478 4.817 4.340 -0.003 0.000 0.278 319 L C -0.509 176.392 176.870 0.052 0.000 0.996 319 L CA -0.901 54.053 54.840 0.190 0.000 0.825 319 L CB 1.758 44.144 42.059 0.545 0.000 1.243 319 L HN 0.732 nan 8.230 nan 0.000 0.412 320 D N 3.738 124.005 120.400 -0.221 0.000 2.461 320 D HA 0.335 4.974 4.640 -0.003 0.000 0.240 320 D C -1.232 175.071 176.300 0.006 0.000 1.094 320 D CA -0.216 53.741 54.000 -0.071 0.000 0.868 320 D CB 0.763 41.386 40.800 -0.294 0.000 1.062 320 D HN 0.142 nan 8.370 nan 0.000 0.530 321 F N 3.111 123.278 119.950 0.362 0.000 2.420 321 F HA 0.488 5.013 4.527 -0.003 0.000 0.342 321 F C 0.945 176.936 175.800 0.319 0.000 1.113 321 F CA -0.631 57.579 58.000 0.349 0.000 1.059 321 F CB 1.319 40.503 39.000 0.307 0.000 1.128 321 F HN -0.016 nan 8.300 nan 0.000 0.475 322 R N 2.636 123.417 120.500 0.468 0.000 2.725 322 R HA 0.497 4.836 4.340 -0.003 0.000 0.277 322 R C -1.565 174.943 176.300 0.347 0.000 0.987 322 R CA -1.039 55.283 56.100 0.369 0.000 0.901 322 R CB 2.707 33.168 30.300 0.268 0.000 1.207 322 R HN 0.641 nan 8.270 nan 0.000 0.463 323 H N 2.554 121.717 119.070 0.154 0.000 3.112 323 H HA 0.133 4.688 4.556 -0.003 0.000 0.347 323 H C -2.260 173.027 175.328 -0.067 0.000 1.188 323 H CA -1.489 54.598 56.048 0.066 0.000 1.240 323 H CB 2.772 32.565 29.762 0.051 0.000 1.920 323 H HN 0.264 nan 8.280 nan 0.000 0.535 324 P HA -0.141 nan 4.420 nan 0.000 0.217 324 P C 0.618 177.827 177.300 -0.152 0.000 1.148 324 P CA 0.896 63.714 63.100 -0.470 0.000 0.828 324 P CB 0.359 31.561 31.700 -0.829 0.000 0.783 325 S N -0.047 115.778 115.700 0.209 0.000 2.452 325 S HA 0.134 4.602 4.470 -0.003 0.000 0.284 325 S C 1.053 175.637 174.600 -0.027 0.000 1.171 325 S CA -0.713 57.512 58.200 0.042 0.000 1.064 325 S CB 0.131 63.335 63.200 0.007 0.000 0.967 325 S HN -0.108 nan 8.310 nan 0.000 0.484 326 D N 3.979 124.335 120.400 -0.074 0.000 2.116 326 D HA -0.145 4.494 4.640 -0.003 0.000 0.193 326 D C 1.011 177.241 176.300 -0.116 0.000 0.998 326 D CA 1.562 55.509 54.000 -0.088 0.000 0.836 326 D CB -0.073 40.671 40.800 -0.094 0.000 0.951 326 D HN 0.646 nan 8.370 nan 0.000 0.449 327 D N 0.077 120.400 120.400 -0.129 0.000 2.097 327 D HA -0.095 4.543 4.640 -0.003 0.000 0.195 327 D C 2.310 178.476 176.300 -0.223 0.000 0.989 327 D CA 0.435 54.344 54.000 -0.151 0.000 0.827 327 D CB -0.253 40.471 40.800 -0.127 0.000 0.966 327 D HN 0.082 nan 8.370 nan 0.000 0.456 328 V N 0.907 120.634 119.914 -0.312 0.000 2.548 328 V HA -0.152 3.966 4.120 -0.003 0.000 0.249 328 V C 2.362 178.179 176.094 -0.461 0.000 1.055 328 V CA 0.753 62.752 62.300 -0.502 0.000 1.065 328 V CB -0.371 30.929 31.823 -0.872 0.000 0.681 328 V HN 0.131 nan 8.190 nan 0.000 0.462 329 L N 1.356 122.405 121.223 -0.290 0.000 2.046 329 L HA -0.086 4.252 4.340 -0.003 0.000 0.208 329 L C 2.474 179.225 176.870 -0.199 0.000 1.077 329 L CA 2.376 57.132 54.840 -0.140 0.000 0.747 329 L CB -0.951 41.106 42.059 -0.003 0.000 0.896 329 L HN 0.212 nan 8.230 nan 0.000 0.432 330 A N -1.631 121.076 122.820 -0.189 0.000 1.940 330 A HA -0.207 4.112 4.320 -0.003 0.000 0.219 330 A C 2.251 179.693 177.584 -0.237 0.000 1.176 330 A CA 2.296 54.223 52.037 -0.184 0.000 0.631 330 A CB -1.183 17.730 19.000 -0.145 0.000 0.814 330 A HN 0.537 nan 8.150 nan 0.000 0.446 331 T N -0.157 114.220 114.554 -0.295 0.000 2.777 331 T HA -0.120 4.229 4.350 -0.003 0.000 0.266 331 T C 1.935 176.387 174.700 -0.414 0.000 1.040 331 T CA 1.741 63.632 62.100 -0.347 0.000 1.141 331 T CB -0.294 68.321 68.868 -0.421 0.000 0.868 331 T HN 0.444 nan 8.240 nan 0.000 0.444 332 M N 0.483 119.792 119.600 -0.484 0.000 2.080 332 M HA -0.050 4.428 4.480 -0.003 0.000 0.260 332 M C 2.102 178.052 176.300 -0.584 0.000 1.068 332 M CA 1.657 56.694 55.300 -0.438 0.000 1.109 332 M CB -0.590 31.819 32.600 -0.318 0.000 1.342 332 M HN 0.163 nan 8.290 nan 0.000 0.405 333 L N -0.497 120.374 121.223 -0.587 0.000 2.093 333 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 333 L C 2.511 179.160 176.870 -0.368 0.000 1.085 333 L CA 1.262 55.761 54.840 -0.568 0.000 0.755 333 L CB -0.596 41.251 42.059 -0.353 0.000 0.904 333 L HN 0.262 nan 8.230 nan 0.000 0.435 334 K N 0.146 120.378 120.400 -0.280 0.000 2.057 334 K HA -0.174 4.144 4.320 -0.003 0.000 0.206 334 K C 1.978 178.457 176.600 -0.201 0.000 1.050 334 K CA 1.322 57.491 56.287 -0.196 0.000 0.935 334 K CB 0.069 32.475 32.500 -0.156 0.000 0.715 334 K HN 0.335 nan 8.250 nan 0.000 0.439 335 E N -0.015 120.053 120.200 -0.221 0.000 2.106 335 E HA -0.169 4.179 4.350 -0.003 0.000 0.192 335 E C 1.980 178.417 176.600 -0.273 0.000 0.984 335 E CA 0.957 57.250 56.400 -0.178 0.000 0.806 335 E CB -0.060 29.584 29.700 -0.092 0.000 0.750 335 E HN 0.388 nan 8.360 nan 0.000 0.458 336 A N 1.810 124.376 122.820 -0.424 0.000 1.877 336 A HA -0.096 4.223 4.320 -0.003 0.000 0.216 336 A C 2.455 179.421 177.584 -1.030 0.000 1.186 336 A CA 1.708 53.303 52.037 -0.736 0.000 0.620 336 A CB -0.626 17.949 19.000 -0.707 0.000 0.822 336 A HN 0.279 nan 8.150 nan 0.000 0.443 337 A N -0.056 122.421 122.820 -0.571 0.000 1.883 337 A HA 0.084 4.402 4.320 -0.003 0.000 0.217 337 A C 2.512 180.042 177.584 -0.089 0.000 1.186 337 A CA 2.368 54.262 52.037 -0.238 0.000 0.624 337 A CB -1.068 17.898 19.000 -0.057 0.000 0.822 337 A HN 1.116 nan 8.150 nan 0.000 0.444 338 A N -0.666 122.084 122.820 -0.118 0.000 1.930 338 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 338 A C 1.979 179.557 177.584 -0.011 0.000 1.175 338 A CA 2.105 54.121 52.037 -0.035 0.000 0.627 338 A CB -0.401 18.570 19.000 -0.048 0.000 0.815 338 A HN 0.523 nan 8.150 nan 0.000 0.443 339 E N -0.545 119.602 120.200 -0.090 0.000 2.107 339 E HA -0.091 4.257 4.350 -0.003 0.000 0.191 339 E C 1.507 178.204 176.600 0.161 0.000 0.982 339 E CA 1.002 57.398 56.400 -0.007 0.000 0.809 339 E CB -0.417 29.246 29.700 -0.062 0.000 0.756 339 E HN 0.495 nan 8.360 nan 0.000 0.459 340 F N 1.371 121.308 119.950 -0.023 0.000 2.134 340 F HA -0.099 4.427 4.527 -0.002 0.000 0.299 340 F C 1.993 177.834 175.800 0.068 0.000 1.097 340 F CA 1.185 59.125 58.000 -0.101 0.000 1.264 340 F CB -1.071 37.689 39.000 -0.400 0.000 1.001 340 F HN 0.104 nan 8.300 nan 0.000 0.479 341 D N -0.242 120.379 120.400 0.370 0.000 2.123 341 D HA -0.163 4.475 4.640 -0.003 0.000 0.196 341 D C 2.479 178.896 176.300 0.195 0.000 0.992 341 D CA 0.901 55.087 54.000 0.310 0.000 0.833 341 D CB -0.304 40.620 40.800 0.205 0.000 0.954 341 D HN 0.201 nan 8.370 nan 0.000 0.455 342 R N 0.236 120.824 120.500 0.146 0.000 2.062 342 R HA -0.020 4.319 4.340 -0.003 0.000 0.231 342 R C 2.552 178.914 176.300 0.103 0.000 1.136 342 R CA 0.618 56.778 56.100 0.101 0.000 0.948 342 R CB -0.335 30.008 30.300 0.071 0.000 0.845 342 R HN 0.165 nan 8.270 nan 0.000 0.430 343 L N 0.414 121.709 121.223 0.119 0.000 2.083 343 L HA -0.191 4.148 4.340 -0.003 0.000 0.209 343 L C 2.444 179.370 176.870 0.093 0.000 1.083 343 L CA 0.741 55.637 54.840 0.093 0.000 0.752 343 L CB -0.299 41.814 42.059 0.091 0.000 0.899 343 L HN 0.241 nan 8.230 nan 0.000 0.433 344 I N -0.146 120.504 120.570 0.133 0.000 2.454 344 I HA -0.268 3.900 4.170 -0.003 0.000 0.254 344 I C 2.286 178.475 176.117 0.120 0.000 1.156 344 I CA 1.525 62.915 61.300 0.149 0.000 1.433 344 I CB -0.210 37.950 38.000 0.266 0.000 1.082 344 I HN 0.111 nan 8.210 nan 0.000 0.432 345 K N 0.131 120.594 120.400 0.105 0.000 2.361 345 K HA 0.197 4.516 4.320 -0.003 0.000 0.196 345 K C 0.625 177.263 176.600 0.064 0.000 1.039 345 K CA 0.378 56.713 56.287 0.081 0.000 1.001 345 K CB 0.189 32.732 32.500 0.073 0.000 0.795 345 K HN 0.309 nan 8.250 nan 0.000 0.495 346 I N 2.592 123.199 120.570 0.061 0.000 2.260 346 I HA 0.068 4.236 4.170 -0.003 0.000 0.297 346 I C -0.550 175.596 176.117 0.048 0.000 1.143 346 I CA -0.367 60.961 61.300 0.046 0.000 1.271 346 I CB -0.404 37.618 38.000 0.036 0.000 1.461 346 I HN -0.017 nan 8.210 nan 0.000 0.530 347 N N 3.480 122.211 118.700 0.051 0.000 2.777 347 N HA 0.114 4.853 4.740 -0.003 0.000 0.260 347 N C 0.031 175.578 175.510 0.061 0.000 1.113 347 N CA -0.335 52.752 53.050 0.061 0.000 0.996 347 N CB 1.364 39.893 38.487 0.071 0.000 1.584 347 N HN 0.239 nan 8.380 nan 0.000 0.573 348 D N 1.895 122.335 120.400 0.066 0.000 2.133 348 D HA -0.068 4.570 4.640 -0.003 0.000 0.195 348 D C 1.708 178.048 176.300 0.066 0.000 0.997 348 D CA 2.017 56.056 54.000 0.065 0.000 0.840 348 D CB -0.025 40.823 40.800 0.080 0.000 0.947 348 D HN 0.722 nan 8.370 nan 0.000 0.452 349 G N -1.396 107.450 108.800 0.077 0.000 2.776 349 G HA2 0.335 4.294 3.960 -0.003 0.000 0.209 349 G HA3 0.335 4.294 3.960 -0.003 0.000 0.209 349 G C 0.606 175.539 174.900 0.056 0.000 1.145 349 G CA 0.575 45.714 45.100 0.066 0.000 0.791 349 G HN 0.594 nan 8.290 nan 0.000 0.530 350 G N -1.801 107.032 108.800 0.055 0.000 2.576 350 G HA2 0.453 4.411 3.960 -0.003 0.000 0.686 350 G HA3 0.453 4.411 3.960 -0.003 0.000 0.686 350 G C -0.116 174.819 174.900 0.059 0.000 1.242 350 G CA -0.422 44.708 45.100 0.051 0.000 0.819 350 G HN 1.222 nan 8.290 nan 0.000 0.655 351 A N 0.612 123.466 122.820 0.058 0.000 2.511 351 A HA 0.610 4.929 4.320 -0.003 0.000 0.242 351 A C 0.807 178.438 177.584 0.079 0.000 1.069 351 A CA 0.526 52.605 52.037 0.069 0.000 0.763 351 A CB 0.252 19.291 19.000 0.065 0.000 1.001 351 A HN 1.387 nan 8.150 nan 0.000 0.498 352 L N 1.644 122.925 121.223 0.097 0.000 2.567 352 L HA 0.564 4.902 4.340 -0.003 0.000 0.238 352 L C 1.071 178.025 176.870 0.139 0.000 1.168 352 L CA 0.682 55.592 54.840 0.116 0.000 0.817 352 L CB 1.101 43.231 42.059 0.119 0.000 1.409 352 L HN 0.910 nan 8.230 nan 0.000 0.502 353 S N -1.156 114.648 115.700 0.175 0.000 2.595 353 S HA 0.781 5.250 4.470 -0.003 0.000 0.281 353 S C -1.266 173.502 174.600 0.280 0.000 1.117 353 S CA -0.685 57.627 58.200 0.187 0.000 0.873 353 S CB 1.785 65.059 63.200 0.124 0.000 1.108 353 S HN 0.535 nan 8.310 nan 0.000 0.477 354 Y N -0.730 119.642 120.300 0.120 0.000 2.562 354 Y HA 0.876 5.424 4.550 -0.003 0.000 0.345 354 Y C -0.934 175.024 175.900 0.096 0.000 1.045 354 Y CA -0.899 57.248 58.100 0.079 0.000 1.028 354 Y CB 1.312 39.780 38.460 0.013 0.000 1.297 354 Y HN 0.803 nan 8.280 nan 0.000 0.463 355 E N 1.264 121.538 120.200 0.123 0.000 2.277 355 E HA 0.667 5.015 4.350 -0.003 0.000 0.266 355 E C -1.561 175.131 176.600 0.154 0.000 0.901 355 E CA -0.747 55.681 56.400 0.045 0.000 0.782 355 E CB 2.237 31.998 29.700 0.100 0.000 1.228 355 E HN 0.703 nan 8.360 nan 0.000 0.424 356 S N 2.118 117.892 115.700 0.122 0.000 2.521 356 S HA 0.418 4.886 4.470 -0.003 0.000 0.295 356 S C -1.510 173.148 174.600 0.097 0.000 1.098 356 S CA -0.687 57.603 58.200 0.149 0.000 0.999 356 S CB 1.000 64.347 63.200 0.246 0.000 1.034 356 S HN 0.513 nan 8.310 nan 0.000 0.483 357 E N 2.804 123.057 120.200 0.087 0.000 2.199 357 E HA 0.356 4.705 4.350 -0.003 0.000 0.265 357 E C -1.069 175.596 176.600 0.108 0.000 0.882 357 E CA -0.522 55.929 56.400 0.084 0.000 0.759 357 E CB 1.385 31.128 29.700 0.073 0.000 1.148 357 E HN 0.563 nan 8.360 nan 0.000 0.412 358 T N 5.297 119.915 114.554 0.107 0.000 2.814 358 T HA 0.166 4.514 4.350 -0.003 0.000 0.297 358 T C 1.233 176.015 174.700 0.137 0.000 0.956 358 T CA 0.001 62.177 62.100 0.127 0.000 1.123 358 T CB 0.514 69.439 68.868 0.094 0.000 0.902 358 T HN 0.495 nan 8.240 nan 0.000 0.528 359 L N 2.126 123.468 121.223 0.199 0.000 2.357 359 L HA 0.313 4.651 4.340 -0.003 0.000 0.211 359 L C 1.042 178.020 176.870 0.180 0.000 1.075 359 L CA 0.454 55.431 54.840 0.228 0.000 0.830 359 L CB 0.258 42.521 42.059 0.340 0.000 0.996 359 L HN 0.578 nan 8.230 nan 0.000 0.467 360 Q N -0.029 119.854 119.800 0.138 0.000 2.403 360 Q HA 0.341 4.679 4.340 -0.003 0.000 0.267 360 Q C -1.896 174.038 176.000 -0.110 0.000 0.991 360 Q CA -0.291 55.474 55.803 -0.063 0.000 0.906 360 Q CB 3.009 31.561 28.738 -0.310 0.000 1.422 360 Q HN -0.136 nan 8.270 nan 0.000 0.400 361 V N 2.291 122.109 119.914 -0.161 0.000 2.409 361 V HA 0.800 4.919 4.120 -0.003 0.000 0.291 361 V C -1.453 174.447 176.094 -0.323 0.000 1.020 361 V CA 0.076 62.261 62.300 -0.193 0.000 0.848 361 V CB 1.651 33.414 31.823 -0.101 0.000 0.990 361 V HN 0.670 nan 8.190 nan 0.000 0.430 362 S N 9.095 124.502 115.700 -0.488 0.000 2.542 362 S HA 0.587 5.056 4.470 -0.003 0.000 0.245 362 S C -2.479 171.878 174.600 -0.406 0.000 1.325 362 S CA -1.240 56.603 58.200 -0.595 0.000 1.176 362 S CB 1.120 63.581 63.200 -1.231 0.000 1.045 362 S HN 0.858 nan 8.310 nan 0.000 0.481 363 P HA 0.139 nan 4.420 nan 0.000 0.269 363 P C -0.206 176.996 177.300 -0.163 0.000 1.217 363 P CA -0.192 62.802 63.100 -0.177 0.000 0.783 363 P CB 0.356 31.966 31.700 -0.150 0.000 0.898 364 A N 1.968 124.706 122.820 -0.136 0.000 2.498 364 A HA 0.293 4.612 4.320 -0.003 0.000 0.239 364 A C 0.018 177.493 177.584 -0.183 0.000 1.068 364 A CA 0.012 51.959 52.037 -0.149 0.000 0.766 364 A CB -0.284 18.620 19.000 -0.160 0.000 1.003 364 A HN 0.360 nan 8.150 nan 0.000 0.497 365 V N 3.402 123.175 119.914 -0.235 0.000 2.540 365 V HA 0.247 4.365 4.120 -0.003 0.000 0.302 365 V C -0.153 175.694 176.094 -0.411 0.000 1.035 365 V CA -0.707 61.409 62.300 -0.307 0.000 0.873 365 V CB 1.689 33.303 31.823 -0.348 0.000 0.992 365 V HN 0.972 nan 8.190 nan 0.000 0.428 366 N N 3.752 122.268 118.700 -0.306 0.000 2.426 366 N HA 0.572 5.310 4.740 -0.003 0.000 0.275 366 N C -0.830 174.570 175.510 -0.184 0.000 1.019 366 N CA -0.512 52.383 53.050 -0.260 0.000 0.941 366 N CB 1.036 39.431 38.487 -0.152 0.000 1.123 366 N HN 0.433 nan 8.380 nan 0.000 0.486 367 F N 0.960 120.888 119.950 -0.037 0.000 2.399 367 F HA 0.131 4.656 4.527 -0.003 0.000 0.313 367 F C 1.344 177.134 175.800 -0.016 0.000 1.202 367 F CA -0.303 57.683 58.000 -0.023 0.000 1.192 367 F CB 0.326 39.312 39.000 -0.023 0.000 1.256 367 F HN 0.384 nan 8.300 nan 0.000 0.558 368 H N 1.131 120.305 119.070 0.174 0.000 2.646 368 H HA 0.062 4.616 4.556 -0.003 0.000 0.325 368 H C 0.756 176.112 175.328 0.047 0.000 1.075 368 H CA 0.070 56.154 56.048 0.062 0.000 1.421 368 H CB 1.151 30.917 29.762 0.007 0.000 1.461 368 H HN 0.614 nan 8.280 nan 0.000 0.525 369 E N 2.892 123.176 120.200 0.139 0.000 2.160 369 E HA -0.129 4.220 4.350 -0.003 0.000 0.195 369 E C 2.088 178.810 176.600 0.203 0.000 0.991 369 E CA 0.988 57.476 56.400 0.146 0.000 0.810 369 E CB 0.068 29.804 29.700 0.060 0.000 0.742 369 E HN 0.505 nan 8.360 nan 0.000 0.466 370 V N -0.393 119.728 119.914 0.346 0.000 2.252 370 V HA -0.394 3.725 4.120 -0.003 0.000 0.249 370 V C 2.341 178.501 176.094 0.110 0.000 1.056 370 V CA 1.986 64.358 62.300 0.121 0.000 1.022 370 V CB -0.499 31.306 31.823 -0.031 0.000 0.641 370 V HN 0.483 nan 8.190 nan 0.000 0.445 371 C N -0.639 118.708 119.300 0.078 0.000 2.457 371 C HA 0.019 4.477 4.460 -0.003 0.000 0.278 371 C C 2.560 177.647 174.990 0.163 0.000 1.309 371 C CA 0.386 59.455 59.018 0.086 0.000 1.735 371 C CB -0.864 26.735 27.740 -0.236 0.000 1.992 371 C HN 0.526 nan 8.230 nan 0.000 0.493 372 I N 0.783 121.424 120.570 0.118 0.000 2.208 372 I HA -0.202 3.967 4.170 -0.003 0.000 0.245 372 I C 2.692 178.880 176.117 0.118 0.000 1.097 372 I CA 1.401 62.768 61.300 0.111 0.000 1.363 372 I CB -0.607 37.461 38.000 0.113 0.000 1.051 372 I HN 0.363 nan 8.210 nan 0.000 0.413 373 E N 0.512 120.781 120.200 0.115 0.000 2.058 373 E HA -0.227 4.122 4.350 -0.003 0.000 0.194 373 E C 2.411 179.078 176.600 0.112 0.000 0.997 373 E CA 1.644 58.106 56.400 0.104 0.000 0.801 373 E CB -0.381 29.360 29.700 0.069 0.000 0.746 373 E HN 0.549 nan 8.360 nan 0.000 0.450 374 C N 0.321 119.703 119.300 0.136 0.000 2.413 374 C HA -0.098 4.361 4.460 -0.003 0.000 0.276 374 C C 2.881 177.914 174.990 0.070 0.000 1.248 374 C CA 0.430 59.528 59.018 0.132 0.000 1.742 374 C CB -0.986 26.899 27.740 0.242 0.000 2.017 374 C HN 0.198 nan 8.230 nan 0.000 0.481 375 V N 0.770 120.736 119.914 0.087 0.000 2.379 375 V HA -0.171 3.948 4.120 -0.003 0.000 0.245 375 V C 2.481 178.591 176.094 0.026 0.000 1.044 375 V CA 2.294 64.608 62.300 0.023 0.000 1.036 375 V CB -0.799 31.043 31.823 0.031 0.000 0.664 375 V HN 0.554 nan 8.190 nan 0.000 0.453 376 S N -0.159 115.596 115.700 0.092 0.000 2.359 376 S HA -0.241 4.228 4.470 -0.003 0.000 0.224 376 S C 2.097 176.856 174.600 0.266 0.000 1.035 376 S CA 1.729 60.043 58.200 0.190 0.000 1.018 376 S CB -0.346 63.025 63.200 0.285 0.000 0.876 376 S HN 0.526 nan 8.310 nan 0.000 0.448 377 R N 0.796 121.410 120.500 0.190 0.000 2.081 377 R HA -0.051 4.287 4.340 -0.003 0.000 0.235 377 R C 2.767 179.136 176.300 0.116 0.000 1.131 377 R CA 1.408 57.607 56.100 0.165 0.000 0.960 377 R CB -0.580 29.784 30.300 0.107 0.000 0.856 377 R HN 0.360 nan 8.270 nan 0.000 0.436 378 S N 0.392 116.124 115.700 0.053 0.000 2.359 378 S HA -0.170 4.298 4.470 -0.003 0.000 0.224 378 S C 2.053 176.670 174.600 0.029 0.000 1.035 378 S CA 1.376 59.581 58.200 0.009 0.000 1.018 378 S CB -0.151 63.019 63.200 -0.050 0.000 0.876 378 S HN 0.443 nan 8.310 nan 0.000 0.448 379 A N 0.244 123.058 122.820 -0.011 0.000 1.873 379 A HA 0.107 4.425 4.320 -0.003 0.000 0.215 379 A C 1.904 179.456 177.584 -0.053 0.000 1.186 379 A CA 1.378 53.375 52.037 -0.066 0.000 0.616 379 A CB -1.041 17.766 19.000 -0.323 0.000 0.823 379 A HN 0.639 nan 8.150 nan 0.000 0.442 380 F N -0.024 119.987 119.950 0.103 0.000 2.407 380 F HA 0.049 4.574 4.527 -0.003 0.000 0.299 380 F C 2.581 178.412 175.800 0.052 0.000 1.097 380 F CA 0.586 58.636 58.000 0.084 0.000 1.422 380 F CB -0.017 39.016 39.000 0.055 0.000 1.067 380 F HN 0.261 nan 8.300 nan 0.000 0.539 381 A N -0.626 122.296 122.820 0.171 0.000 2.119 381 A HA -0.122 4.197 4.320 -0.003 0.000 0.217 381 A C 1.926 179.503 177.584 -0.011 0.000 1.153 381 A CA 1.260 53.341 52.037 0.073 0.000 0.692 381 A CB -0.286 18.739 19.000 0.042 0.000 0.799 381 A HN 0.465 nan 8.150 nan 0.000 0.458 382 Q N -2.671 117.102 119.800 -0.044 0.000 2.245 382 Q HA 0.348 4.686 4.340 -0.003 0.000 0.250 382 Q C -1.091 174.528 176.000 -0.635 0.000 0.830 382 Q CA -0.049 55.568 55.803 -0.311 0.000 0.950 382 Q CB 0.976 29.525 28.738 -0.315 0.000 1.124 382 Q HN 0.577 nan 8.270 nan 0.000 0.502 383 F N 0.425 120.361 119.950 -0.024 0.000 2.599 383 F HA 0.391 4.916 4.527 -0.003 0.000 0.311 383 F C -0.268 175.551 175.800 0.033 0.000 1.076 383 F CA -1.192 56.793 58.000 -0.024 0.000 0.937 383 F CB 1.418 40.369 39.000 -0.082 0.000 1.282 383 F HN -0.386 nan 8.300 nan 0.000 0.460 384 K N 1.442 121.977 120.400 0.225 0.000 2.258 384 K HA 0.099 4.418 4.320 -0.003 0.000 0.264 384 K C 1.062 177.804 176.600 0.237 0.000 1.007 384 K CA -0.522 55.878 56.287 0.188 0.000 0.941 384 K CB 0.858 33.434 32.500 0.128 0.000 0.966 384 K HN 0.597 nan 8.250 nan 0.000 0.480 385 K N 1.696 122.265 120.400 0.282 0.000 2.089 385 K HA -0.242 4.076 4.320 -0.003 0.000 0.210 385 K C 0.525 177.278 176.600 0.255 0.000 1.048 385 K CA 1.963 58.481 56.287 0.386 0.000 0.926 385 K CB 0.043 32.674 32.500 0.218 0.000 0.714 385 K HN 0.510 nan 8.250 nan 0.000 0.448 386 D N 0.365 120.856 120.400 0.150 0.000 2.363 386 D HA -0.061 4.578 4.640 -0.003 0.000 0.220 386 D C 1.212 177.551 176.300 0.064 0.000 0.994 386 D CA 0.675 54.732 54.000 0.096 0.000 0.890 386 D CB 0.218 41.059 40.800 0.069 0.000 0.906 386 D HN 0.340 nan 8.370 nan 0.000 0.530 387 Q N -0.088 119.751 119.800 0.066 0.000 2.319 387 Q HA 0.132 4.470 4.340 -0.003 0.000 0.202 387 Q C -0.365 175.581 176.000 -0.090 0.000 0.896 387 Q CA 0.134 55.938 55.803 0.003 0.000 0.942 387 Q CB 1.537 30.304 28.738 0.049 0.000 1.083 387 Q HN 0.060 nan 8.270 nan 0.000 0.510 388 V N 0.810 120.684 119.914 -0.067 0.000 2.656 388 V HA 0.497 4.616 4.120 -0.003 0.000 0.307 388 V C -0.369 175.697 176.094 -0.046 0.000 1.051 388 V CA -0.889 61.308 62.300 -0.172 0.000 0.893 388 V CB 2.350 33.881 31.823 -0.486 0.000 0.999 388 V HN 0.068 nan 8.190 nan 0.000 0.426 389 R N 2.607 123.071 120.500 -0.059 0.000 2.673 389 R HA 0.461 4.799 4.340 -0.003 0.000 0.281 389 R C -1.033 175.271 176.300 0.007 0.000 0.991 389 R CA -0.656 55.446 56.100 0.004 0.000 0.896 389 R CB 2.233 32.528 30.300 -0.009 0.000 1.201 389 R HN 0.836 nan 8.270 nan 0.000 0.457 390 Q N 3.077 122.906 119.800 0.048 0.000 2.314 390 Q HA 0.370 4.708 4.340 -0.003 0.000 0.258 390 Q C -0.398 175.624 176.000 0.036 0.000 0.954 390 Q CA 0.167 56.001 55.803 0.053 0.000 0.890 390 Q CB 1.500 30.291 28.738 0.088 0.000 1.210 390 Q HN 0.483 nan 8.270 nan 0.000 0.410 391 I N 2.002 122.589 120.570 0.028 0.000 2.918 391 I HA 0.426 4.594 4.170 -0.003 0.000 0.301 391 I C -1.540 174.613 176.117 0.060 0.000 1.312 391 I CA -0.824 60.468 61.300 -0.013 0.000 1.007 391 I CB 1.601 39.597 38.000 -0.006 0.000 1.281 391 I HN 0.754 nan 8.210 nan 0.000 0.440 392 W N 3.995 125.325 121.300 0.051 0.000 2.578 392 W HA 0.654 5.312 4.660 -0.003 0.000 0.353 392 W C -0.912 175.694 176.519 0.145 0.000 1.088 392 W CA -1.049 56.320 57.345 0.039 0.000 1.235 392 W CB 0.958 30.419 29.460 0.001 0.000 1.362 392 W HN 0.480 nan 8.180 nan 0.000 0.592 393 S N 0.379 116.397 115.700 0.529 0.000 2.499 393 S HA 0.400 4.869 4.470 -0.003 0.000 0.279 393 S C 1.009 175.944 174.600 0.559 0.000 1.219 393 S CA 0.196 58.728 58.200 0.554 0.000 1.062 393 S CB 0.983 64.556 63.200 0.622 0.000 0.978 393 S HN 0.685 nan 8.310 nan 0.000 0.489 394 G N 3.190 112.188 108.800 0.329 0.000 2.511 394 G HA2 0.345 4.303 3.960 -0.003 0.000 0.217 394 G HA3 0.345 4.303 3.960 -0.003 0.000 0.217 394 G C 0.454 175.415 174.900 0.102 0.000 1.133 394 G CA 0.451 45.712 45.100 0.269 0.000 0.792 394 G HN 0.974 nan 8.290 nan 0.000 0.539 395 A N -0.065 122.781 122.820 0.042 0.000 2.295 395 A HA 0.721 5.039 4.320 -0.003 0.000 0.318 395 A C 0.673 178.088 177.584 -0.283 0.000 1.134 395 A CA 0.096 52.009 52.037 -0.206 0.000 0.827 395 A CB 0.878 19.695 19.000 -0.305 0.000 1.136 395 A HN 0.483 nan 8.150 nan 0.000 0.493 396 G N 0.616 109.192 108.800 -0.373 0.000 2.467 396 G HA2 0.530 4.488 3.960 -0.003 0.000 0.257 396 G HA3 0.530 4.488 3.960 -0.003 0.000 0.257 396 G C -0.337 174.327 174.900 -0.394 0.000 1.227 396 G CA -0.152 44.886 45.100 -0.104 0.000 0.835 396 G HN 0.765 nan 8.290 nan 0.000 0.556 397 H N 0.096 119.227 119.070 0.102 0.000 2.946 397 H HA 0.200 4.754 4.556 -0.003 0.000 0.365 397 H C 0.118 175.454 175.328 0.013 0.000 1.197 397 H CA -0.694 55.399 56.048 0.076 0.000 1.131 397 H CB 2.366 32.206 29.762 0.130 0.000 1.849 397 H HN 0.470 nan 8.280 nan 0.000 0.555 398 D N 0.467 120.923 120.400 0.094 0.000 2.221 398 D HA -0.108 4.530 4.640 -0.003 0.000 0.204 398 D C 1.491 177.659 176.300 -0.221 0.000 0.982 398 D CA 1.099 54.949 54.000 -0.250 0.000 0.857 398 D CB 0.124 40.596 40.800 -0.547 0.000 0.934 398 D HN 0.304 nan 8.370 nan 0.000 0.475 399 S N 0.152 115.911 115.700 0.098 0.000 2.419 399 S HA -0.159 4.310 4.470 -0.003 0.000 0.235 399 S C 2.206 176.957 174.600 0.252 0.000 1.019 399 S CA 0.516 58.823 58.200 0.179 0.000 0.982 399 S CB -0.241 63.036 63.200 0.128 0.000 0.789 399 S HN 0.412 nan 8.310 nan 0.000 0.490 400 C N 1.378 120.803 119.300 0.208 0.000 2.422 400 C HA -0.034 4.425 4.460 -0.003 0.000 0.279 400 C C 2.688 177.670 174.990 -0.013 0.000 1.305 400 C CA 0.379 59.459 59.018 0.103 0.000 1.757 400 C CB -1.012 26.755 27.740 0.046 0.000 1.962 400 C HN 0.564 nan 8.230 nan 0.000 0.499 401 Q N 0.215 119.966 119.800 -0.081 0.000 2.302 401 Q HA -0.044 4.294 4.340 -0.003 0.000 0.202 401 Q C 2.306 178.287 176.000 -0.033 0.000 0.936 401 Q CA 1.824 57.567 55.803 -0.100 0.000 0.886 401 Q CB -0.806 27.829 28.738 -0.172 0.000 0.986 401 Q HN 0.865 nan 8.270 nan 0.000 0.487 402 T N -2.003 112.499 114.554 -0.087 0.000 3.043 402 T HA 0.203 4.551 4.350 -0.003 0.000 0.263 402 T C 1.978 176.715 174.700 0.061 0.000 1.094 402 T CA 0.729 62.865 62.100 0.061 0.000 1.127 402 T CB -0.022 68.717 68.868 -0.215 0.000 0.905 402 T HN 0.145 nan 8.240 nan 0.000 0.490 403 A N 3.092 125.931 122.820 0.033 0.000 1.908 403 A HA 0.055 4.374 4.320 -0.003 0.000 0.218 403 A C 0.332 177.877 177.584 -0.065 0.000 1.181 403 A CA 1.264 53.342 52.037 0.067 0.000 0.627 403 A CB -1.675 17.444 19.000 0.197 0.000 0.818 403 A HN 0.514 nan 8.150 nan 0.000 0.445 404 P HA -0.070 nan 4.420 nan 0.000 0.230 404 P C 0.650 177.633 177.300 -0.528 0.000 1.158 404 P CA 1.141 63.972 63.100 -0.448 0.000 0.769 404 P CB -0.024 31.276 31.700 -0.667 0.000 0.807 405 H N -2.219 116.787 119.070 -0.107 0.000 2.657 405 H HA 0.239 4.794 4.556 -0.003 0.000 0.262 405 H C 0.913 176.243 175.328 0.004 0.000 0.965 405 H CA 0.443 56.394 56.048 -0.162 0.000 1.184 405 H CB 0.378 29.856 29.762 -0.474 0.000 1.443 405 H HN -0.022 nan 8.280 nan 0.000 0.462 406 V N -1.119 118.891 119.914 0.159 0.000 2.962 406 V HA 0.538 4.656 4.120 -0.003 0.000 0.313 406 V C -2.925 173.184 176.094 0.026 0.000 1.099 406 V CA -2.960 59.412 62.300 0.119 0.000 0.971 406 V CB 2.615 34.552 31.823 0.190 0.000 1.028 406 V HN -0.198 nan 8.190 nan 0.000 0.430 407 P HA 0.269 nan 4.420 nan 0.000 0.262 407 P C -0.228 176.914 177.300 -0.264 0.000 1.199 407 P CA 0.748 63.679 63.100 -0.281 0.000 0.763 407 P CB 0.227 31.591 31.700 -0.561 0.000 0.790 408 T N 0.454 114.923 114.554 -0.141 0.000 2.906 408 T HA 0.775 5.123 4.350 -0.003 0.000 0.295 408 T C -0.639 173.785 174.700 -0.460 0.000 1.061 408 T CA -0.531 61.377 62.100 -0.319 0.000 1.000 408 T CB 1.466 70.249 68.868 -0.142 0.000 1.103 408 T HN 0.344 nan 8.240 nan 0.000 0.486 409 S N 2.394 117.668 115.700 -0.711 0.000 2.643 409 S HA 0.802 5.270 4.470 -0.003 0.000 0.270 409 S C -1.312 172.865 174.600 -0.704 0.000 1.166 409 S CA -1.049 56.646 58.200 -0.843 0.000 0.815 409 S CB 1.418 64.445 63.200 -0.289 0.000 1.139 409 S HN 0.913 nan 8.310 nan 0.000 0.472 410 M N 0.928 120.178 119.600 -0.583 0.000 2.658 410 M HA 0.584 5.062 4.480 -0.003 0.000 0.295 410 M C -1.468 174.676 176.300 -0.261 0.000 1.248 410 M CA -0.624 54.444 55.300 -0.386 0.000 0.843 410 M CB 2.173 34.486 32.600 -0.478 0.000 1.749 410 M HN 0.639 nan 8.290 nan 0.000 0.464 411 I N 1.007 121.478 120.570 -0.164 0.000 2.433 411 I HA 0.476 4.645 4.170 -0.003 0.000 0.292 411 I C -1.237 174.916 176.117 0.059 0.000 1.001 411 I CA -0.270 60.973 61.300 -0.095 0.000 1.119 411 I CB 1.498 39.467 38.000 -0.051 0.000 1.289 411 I HN 0.516 nan 8.210 nan 0.000 0.438 412 F N 5.939 125.857 119.950 -0.052 0.000 2.458 412 F HA 0.643 5.168 4.527 -0.003 0.000 0.330 412 F C 0.281 176.029 175.800 -0.086 0.000 1.082 412 F CA -1.102 56.874 58.000 -0.040 0.000 0.995 412 F CB 1.975 40.954 39.000 -0.035 0.000 1.170 412 F HN 0.328 nan 8.300 nan 0.000 0.478 413 I N 0.385 121.016 120.570 0.101 0.000 2.846 413 I HA 0.637 4.805 4.170 -0.003 0.000 0.307 413 I C -2.929 173.126 176.117 -0.103 0.000 1.053 413 I CA -3.025 58.248 61.300 -0.046 0.000 1.050 413 I CB 1.777 39.725 38.000 -0.087 0.000 1.239 413 I HN 0.184 nan 8.210 nan 0.000 0.439 414 P HA 0.182 nan 4.420 nan 0.000 0.272 414 P C -0.958 176.243 177.300 -0.165 0.000 1.230 414 P CA -0.185 62.835 63.100 -0.133 0.000 0.788 414 P CB 0.744 32.378 31.700 -0.110 0.000 0.949 415 S N 1.002 116.614 115.700 -0.147 0.000 2.478 415 S HA 0.243 4.711 4.470 -0.003 0.000 0.312 415 S C -0.292 174.266 174.600 -0.070 0.000 1.094 415 S CA -0.803 57.318 58.200 -0.132 0.000 1.081 415 S CB 0.612 63.733 63.200 -0.131 0.000 1.007 415 S HN 0.297 nan 8.310 nan 0.000 0.475 416 K N 2.478 122.867 120.400 -0.018 0.000 2.453 416 K HA -0.061 4.258 4.320 -0.003 0.000 0.280 416 K C -0.348 176.259 176.600 0.011 0.000 1.045 416 K CA 0.584 56.897 56.287 0.043 0.000 1.059 416 K CB -0.013 32.590 32.500 0.171 0.000 0.901 416 K HN 0.625 nan 8.250 nan 0.000 0.475 417 D N 2.908 123.300 120.400 -0.013 0.000 3.059 417 D HA -0.204 4.434 4.640 -0.003 0.000 0.213 417 D C 0.616 176.891 176.300 -0.043 0.000 1.144 417 D CA 1.476 55.458 54.000 -0.030 0.000 0.975 417 D CB -1.459 39.323 40.800 -0.030 0.000 1.125 417 D HN 1.022 nan 8.370 nan 0.000 0.412 418 G N -0.164 108.605 108.800 -0.052 0.000 2.198 418 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.260 418 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.260 418 G C -0.007 174.855 174.900 -0.064 0.000 1.025 418 G CA 0.458 45.514 45.100 -0.073 0.000 0.769 418 G HN 0.529 nan 8.290 nan 0.000 0.507 419 L N 1.127 122.329 121.223 -0.034 0.000 2.265 419 L HA 0.828 5.167 4.340 -0.003 0.000 0.288 419 L C 0.227 177.102 176.870 0.009 0.000 1.058 419 L CA 0.127 54.960 54.840 -0.012 0.000 0.809 419 L CB 1.541 43.609 42.059 0.015 0.000 1.179 419 L HN 0.254 nan 8.230 nan 0.000 0.429 420 S N 3.021 118.716 115.700 -0.008 0.000 2.697 420 S HA 0.492 4.960 4.470 -0.003 0.000 0.289 420 S C -0.483 174.170 174.600 0.088 0.000 1.149 420 S CA -0.437 57.780 58.200 0.027 0.000 0.850 420 S CB 0.592 63.758 63.200 -0.057 0.000 1.151 420 S HN 0.840 nan 8.310 nan 0.000 0.491 421 H N 0.471 119.559 119.070 0.030 0.000 2.692 421 H HA -0.144 4.410 4.556 -0.003 0.000 0.316 421 H C -0.341 174.963 175.328 -0.040 0.000 1.176 421 H CA 0.850 56.898 56.048 -0.001 0.000 1.142 421 H CB -1.092 28.655 29.762 -0.025 0.000 1.475 421 H HN 0.441 nan 8.280 nan 0.000 0.423 422 N N -0.651 118.106 118.700 0.095 0.000 2.636 422 N HA 0.007 4.745 4.740 -0.003 0.000 0.261 422 N C 0.468 176.047 175.510 0.116 0.000 1.195 422 N CA -0.555 52.504 53.050 0.015 0.000 0.902 422 N CB 0.885 39.401 38.487 0.049 0.000 1.627 422 N HN 0.100 nan 8.380 nan 0.000 0.491 423 Y N 0.953 121.320 120.300 0.111 0.000 2.193 423 Y HA -0.211 4.338 4.550 -0.003 0.000 0.285 423 Y C 0.864 176.755 175.900 -0.015 0.000 1.166 423 Y CA 1.237 59.371 58.100 0.058 0.000 1.181 423 Y CB 0.011 38.460 38.460 -0.020 0.000 0.976 423 Y HN 0.548 nan 8.280 nan 0.000 0.520 424 Y N 0.669 121.007 120.300 0.064 0.000 2.462 424 Y HA 0.021 4.569 4.550 -0.003 0.000 0.293 424 Y C 0.859 176.839 175.900 0.133 0.000 1.195 424 Y CA -0.392 57.667 58.100 -0.067 0.000 1.276 424 Y CB -0.567 37.708 38.460 -0.308 0.000 1.082 424 Y HN 0.065 nan 8.280 nan 0.000 0.514 425 E N 0.919 121.298 120.200 0.297 0.000 2.529 425 E HA -0.107 4.241 4.350 -0.003 0.000 0.259 425 E C -1.372 175.476 176.600 0.414 0.000 0.966 425 E CA 0.313 56.886 56.400 0.288 0.000 0.937 425 E CB 0.284 30.148 29.700 0.274 0.000 0.923 425 E HN 0.345 nan 8.360 nan 0.000 0.468 426 Y N 2.310 122.642 120.300 0.054 0.000 2.479 426 Y HA 0.320 4.868 4.550 -0.003 0.000 0.338 426 Y C -1.407 174.252 175.900 -0.401 0.000 1.055 426 Y CA -0.557 57.463 58.100 -0.133 0.000 1.023 426 Y CB 2.052 40.533 38.460 0.037 0.000 1.287 426 Y HN 0.414 nan 8.280 nan 0.000 0.447 427 S N 3.103 117.910 115.700 -1.488 0.000 2.557 427 S HA 0.485 4.953 4.470 -0.003 0.000 0.291 427 S C -0.968 172.789 174.600 -1.404 0.000 1.116 427 S CA -0.829 56.687 58.200 -1.139 0.000 0.992 427 S CB 1.384 64.062 63.200 -0.869 0.000 1.028 427 S HN 0.780 nan 8.310 nan 0.000 0.484 428 S N 2.917 118.119 115.700 -0.830 0.000 2.593 428 S HA 0.320 4.788 4.470 -0.003 0.000 0.269 428 S C -2.034 172.387 174.600 -0.298 0.000 1.334 428 S CA -0.819 57.091 58.200 -0.483 0.000 1.015 428 S CB 0.242 63.395 63.200 -0.079 0.000 0.912 428 S HN 0.352 nan 8.310 nan 0.000 0.541 429 P HA -0.118 nan 4.420 nan 0.000 0.216 429 P C 1.404 178.674 177.300 -0.050 0.000 1.150 429 P CA 1.234 64.287 63.100 -0.078 0.000 0.843 429 P CB 0.061 31.743 31.700 -0.030 0.000 0.787 430 E N -0.257 119.920 120.200 -0.037 0.000 2.047 430 E HA -0.211 4.138 4.350 -0.003 0.000 0.191 430 E C 1.895 178.487 176.600 -0.012 0.000 0.987 430 E CA 1.085 57.482 56.400 -0.004 0.000 0.799 430 E CB -0.162 29.544 29.700 0.010 0.000 0.752 430 E HN 0.319 nan 8.360 nan 0.000 0.449 431 E N 0.362 120.519 120.200 -0.071 0.000 2.085 431 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 431 E C 2.154 178.702 176.600 -0.086 0.000 0.994 431 E CA 1.076 57.415 56.400 -0.102 0.000 0.801 431 E CB -0.064 29.533 29.700 -0.170 0.000 0.743 431 E HN 0.309 nan 8.360 nan 0.000 0.453 432 I N 0.767 121.278 120.570 -0.099 0.000 2.226 432 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 432 I C 2.586 178.724 176.117 0.036 0.000 1.100 432 I CA 1.255 62.523 61.300 -0.052 0.000 1.374 432 I CB -0.133 37.828 38.000 -0.065 0.000 1.057 432 I HN 0.130 nan 8.210 nan 0.000 0.413 433 E N 1.023 121.254 120.200 0.051 0.000 2.106 433 E HA -0.216 4.133 4.350 -0.003 0.000 0.192 433 E C 1.917 178.628 176.600 0.184 0.000 0.984 433 E CA 1.214 57.692 56.400 0.131 0.000 0.806 433 E CB 0.120 29.877 29.700 0.095 0.000 0.750 433 E HN 0.386 nan 8.360 nan 0.000 0.458 434 N N 0.112 118.901 118.700 0.148 0.000 2.120 434 N HA -0.118 4.621 4.740 -0.003 0.000 0.188 434 N C 1.768 177.346 175.510 0.113 0.000 1.024 434 N CA 1.348 54.534 53.050 0.227 0.000 0.852 434 N CB -0.808 37.745 38.487 0.109 0.000 1.003 434 N HN 0.301 nan 8.380 nan 0.000 0.424 435 G N 0.155 108.978 108.800 0.037 0.000 2.418 435 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.217 435 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.217 435 G C 1.403 176.341 174.900 0.064 0.000 1.158 435 G CA 0.317 45.427 45.100 0.016 0.000 0.771 435 G HN 0.297 nan 8.290 nan 0.000 0.545 436 F N 1.618 121.556 119.950 -0.020 0.000 2.102 436 F HA 0.022 4.548 4.527 -0.003 0.000 0.298 436 F C 2.610 178.394 175.800 -0.028 0.000 1.105 436 F CA 1.784 59.766 58.000 -0.032 0.000 1.239 436 F CB -0.263 38.718 39.000 -0.031 0.000 0.991 436 F HN 0.043 nan 8.300 nan 0.000 0.474 437 K N -0.058 120.233 120.400 -0.181 0.000 2.044 437 K HA -0.181 4.137 4.320 -0.003 0.000 0.210 437 K C 2.021 178.500 176.600 -0.203 0.000 1.049 437 K CA 1.936 58.081 56.287 -0.236 0.000 0.927 437 K CB -0.616 31.887 32.500 0.005 0.000 0.713 437 K HN 0.218 nan 8.250 nan 0.000 0.443 438 V N 1.328 121.202 119.914 -0.067 0.000 2.358 438 V HA -0.229 3.889 4.120 -0.003 0.000 0.246 438 V C 2.147 178.138 176.094 -0.172 0.000 1.047 438 V CA 1.446 63.705 62.300 -0.069 0.000 1.035 438 V CB -0.386 31.415 31.823 -0.037 0.000 0.658 438 V HN 0.279 nan 8.190 nan 0.000 0.452 439 L N -0.107 120.994 121.223 -0.204 0.000 2.017 439 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 439 L C 2.228 178.890 176.870 -0.347 0.000 1.073 439 L CA 1.971 56.665 54.840 -0.244 0.000 0.745 439 L CB -0.718 41.255 42.059 -0.143 0.000 0.894 439 L HN 0.299 nan 8.230 nan 0.000 0.432 440 L N -0.418 120.509 121.223 -0.494 0.000 1.989 440 L HA -0.249 4.090 4.340 -0.003 0.000 0.211 440 L C 2.539 179.234 176.870 -0.293 0.000 1.071 440 L CA 2.264 56.807 54.840 -0.494 0.000 0.749 440 L CB -0.901 40.685 42.059 -0.787 0.000 0.890 440 L HN 0.504 nan 8.230 nan 0.000 0.431 441 Q N -0.451 119.192 119.800 -0.261 0.000 2.230 441 Q HA -0.035 4.303 4.340 -0.003 0.000 0.202 441 Q C 2.066 177.973 176.000 -0.155 0.000 0.963 441 Q CA 1.627 57.331 55.803 -0.164 0.000 0.866 441 Q CB -0.350 28.313 28.738 -0.126 0.000 0.931 441 Q HN 0.626 nan 8.270 nan 0.000 0.452 442 A N 0.170 122.847 122.820 -0.239 0.000 1.902 442 A HA -0.136 4.183 4.320 -0.003 0.000 0.217 442 A C 2.082 179.369 177.584 -0.495 0.000 1.181 442 A CA 1.433 53.264 52.037 -0.343 0.000 0.623 442 A CB -0.673 18.054 19.000 -0.454 0.000 0.818 442 A HN 0.459 nan 8.150 nan 0.000 0.443 443 I N -0.478 119.790 120.570 -0.504 0.000 2.179 443 I HA -0.260 3.908 4.170 -0.003 0.000 0.242 443 I C 2.310 178.450 176.117 0.038 0.000 1.088 443 I CA 1.366 62.491 61.300 -0.292 0.000 1.357 443 I CB -0.314 37.595 38.000 -0.151 0.000 1.051 443 I HN 0.296 nan 8.210 nan 0.000 0.409 444 I N 0.819 121.413 120.570 0.040 0.000 2.226 444 I HA -0.314 3.855 4.170 -0.003 0.000 0.245 444 I C 2.217 178.399 176.117 0.108 0.000 1.100 444 I CA 1.285 62.646 61.300 0.102 0.000 1.374 444 I CB -0.523 37.488 38.000 0.017 0.000 1.057 444 I HN 0.300 nan 8.210 nan 0.000 0.413 445 N N 0.151 118.889 118.700 0.063 0.000 2.104 445 N HA -0.257 4.482 4.740 -0.003 0.000 0.190 445 N C 1.817 177.446 175.510 0.197 0.000 1.024 445 N CA 1.513 54.626 53.050 0.104 0.000 0.853 445 N CB -0.530 37.996 38.487 0.066 0.000 1.008 445 N HN 0.414 nan 8.380 nan 0.000 0.424 446 Y N 1.334 121.706 120.300 0.120 0.000 2.263 446 Y HA -0.134 4.415 4.550 -0.003 0.000 0.292 446 Y C 2.132 178.202 175.900 0.284 0.000 1.130 446 Y CA 1.434 59.690 58.100 0.261 0.000 1.179 446 Y CB -0.309 38.386 38.460 0.392 0.000 0.998 446 Y HN 0.003 nan 8.280 nan 0.000 0.532 447 D N -0.419 120.146 120.400 0.276 0.000 2.117 447 D HA -0.193 4.445 4.640 -0.003 0.000 0.197 447 D C 1.677 178.066 176.300 0.149 0.000 0.987 447 D CA 1.623 55.761 54.000 0.230 0.000 0.829 447 D CB -0.193 40.781 40.800 0.290 0.000 0.961 447 D HN 0.258 nan 8.370 nan 0.000 0.460 448 N N -0.750 118.035 118.700 0.142 0.000 2.142 448 N HA -0.186 4.552 4.740 -0.003 0.000 0.186 448 N C 1.582 177.141 175.510 0.081 0.000 1.023 448 N CA 0.856 53.973 53.050 0.113 0.000 0.852 448 N CB -0.665 37.894 38.487 0.120 0.000 0.998 448 N HN 0.427 nan 8.380 nan 0.000 0.424 449 Y N 2.003 122.277 120.300 -0.044 0.000 2.181 449 Y HA -0.114 4.435 4.550 -0.003 0.000 0.288 449 Y C 2.220 178.024 175.900 -0.160 0.000 1.146 449 Y CA 1.470 59.515 58.100 -0.092 0.000 1.164 449 Y CB -0.056 38.338 38.460 -0.111 0.000 0.982 449 Y HN -0.075 nan 8.280 nan 0.000 0.515 450 R N -0.294 119.928 120.500 -0.464 0.000 2.117 450 R HA -0.174 4.164 4.340 -0.003 0.000 0.243 450 R C 2.146 178.249 176.300 -0.328 0.000 1.143 450 R CA 1.615 57.377 56.100 -0.563 0.000 0.968 450 R CB -0.680 29.288 30.300 -0.555 0.000 0.863 450 R HN 0.309 nan 8.270 nan 0.000 0.444 451 V N 1.446 121.309 119.914 -0.085 0.000 2.255 451 V HA -0.262 3.856 4.120 -0.003 0.000 0.247 451 V C 2.250 178.153 176.094 -0.319 0.000 1.051 451 V CA 1.943 64.187 62.300 -0.094 0.000 1.018 451 V CB -0.368 31.445 31.823 -0.016 0.000 0.641 451 V HN 0.277 nan 8.190 nan 0.000 0.445 452 I N -0.522 119.941 120.570 -0.178 0.000 2.315 452 I HA -0.217 3.952 4.170 -0.003 0.000 0.248 452 I C 2.714 178.728 176.117 -0.172 0.000 1.117 452 I CA 1.546 62.797 61.300 -0.081 0.000 1.404 452 I CB -0.520 37.477 38.000 -0.005 0.000 1.071 452 I HN 0.215 nan 8.210 nan 0.000 0.419 453 R N 1.401 121.691 120.500 -0.351 0.000 2.091 453 R HA -0.155 4.183 4.340 -0.003 0.000 0.238 453 R C 2.322 178.555 176.300 -0.112 0.000 1.136 453 R CA 1.781 57.715 56.100 -0.277 0.000 0.959 453 R CB -0.525 29.399 30.300 -0.625 0.000 0.856 453 R HN 0.420 nan 8.270 nan 0.000 0.437 454 G N -1.155 107.524 108.800 -0.203 0.000 2.443 454 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.219 454 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.219 454 G C 0.864 175.716 174.900 -0.079 0.000 1.131 454 G CA 0.831 45.860 45.100 -0.119 0.000 0.775 454 G HN 0.503 nan 8.290 nan 0.000 0.547 455 H N -1.169 117.874 119.070 -0.046 0.000 2.436 455 H HA 0.083 4.637 4.556 -0.003 0.000 0.294 455 H C 2.530 177.767 175.328 -0.151 0.000 1.048 455 H CA 1.095 57.100 56.048 -0.072 0.000 1.353 455 H CB 0.288 30.011 29.762 -0.066 0.000 1.414 455 H HN 0.409 nan 8.280 nan 0.000 0.536 456 Q N 0.339 120.045 119.800 -0.157 0.000 2.137 456 Q HA -0.024 4.315 4.340 -0.003 0.000 0.198 456 Q C -0.422 175.150 176.000 -0.714 0.000 0.960 456 Q CA 0.860 56.349 55.803 -0.523 0.000 0.847 456 Q CB 0.467 28.714 28.738 -0.820 0.000 0.915 456 Q HN 0.333 nan 8.270 nan 0.000 0.448 457 F N 1.334 121.287 119.950 0.005 0.000 2.550 457 F HA 0.435 4.961 4.527 -0.003 0.000 0.348 457 F C -2.046 173.756 175.800 0.002 0.000 1.219 457 F CA -2.232 55.770 58.000 0.003 0.000 1.203 457 F CB 0.835 39.832 39.000 -0.006 0.000 1.436 457 F HN 0.051 nan 8.300 nan 0.000 0.541 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.156 63.100 0.093 0.000 0.800 458 P CB 0.000 31.741 31.700 0.069 0.000 0.726