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 3mgy_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGXXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFXXXXX XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.360 176.300 0.100 0.000 0.893 5 R CA 0.000 56.166 56.100 0.110 0.000 0.921 5 R CB 0.000 30.373 30.300 0.121 0.000 0.687 6 P HA 0.260 nan 4.420 nan 0.000 0.286 6 P C -0.478 176.866 177.300 0.072 0.000 1.293 6 P CA -0.243 62.848 63.100 -0.015 0.000 0.770 6 P CB 0.512 32.094 31.700 -0.196 0.000 1.206 7 T N -0.022 114.529 114.554 -0.005 0.000 2.875 7 T HA 0.471 4.823 4.350 0.003 0.000 0.284 7 T C -0.303 174.415 174.700 0.030 0.000 0.995 7 T CA 0.103 62.262 62.100 0.099 0.000 1.060 7 T CB 0.134 69.039 68.868 0.062 0.000 0.967 7 T HN 0.141 nan 8.240 nan 0.000 0.476 8 F N 1.908 121.869 119.950 0.018 0.000 2.523 8 F HA 0.651 5.179 4.527 0.003 0.000 0.329 8 F C -0.075 175.799 175.800 0.123 0.000 1.061 8 F CA -0.979 57.021 58.000 -0.000 0.000 0.967 8 F CB 1.289 40.264 39.000 -0.042 0.000 1.218 8 F HN 0.611 nan 8.300 nan 0.000 0.480 9 Y N -1.178 119.217 120.300 0.159 0.000 2.638 9 Y HA 0.839 5.390 4.550 0.003 0.000 0.339 9 Y C -1.201 174.794 175.900 0.158 0.000 1.084 9 Y CA -1.739 56.437 58.100 0.126 0.000 1.068 9 Y CB 1.332 39.830 38.460 0.063 0.000 1.294 9 Y HN 0.468 nan 8.280 nan 0.000 0.480 10 R N 1.458 122.115 120.500 0.261 0.000 2.778 10 R HA 0.605 4.947 4.340 0.003 0.000 0.277 10 R C -1.454 174.990 176.300 0.240 0.000 0.977 10 R CA -1.114 55.093 56.100 0.178 0.000 0.950 10 R CB 2.247 32.644 30.300 0.162 0.000 1.165 10 R HN 0.867 nan 8.270 nan 0.000 0.474 11 Q N 0.960 120.883 119.800 0.206 0.000 2.545 11 Q HA 0.114 4.456 4.340 0.003 0.000 0.273 11 Q C -1.840 174.285 176.000 0.207 0.000 0.975 11 Q CA -0.478 55.446 55.803 0.202 0.000 0.876 11 Q CB 2.645 31.513 28.738 0.216 0.000 1.472 11 Q HN 0.651 nan 8.270 nan 0.000 0.389 12 E N 3.726 124.022 120.200 0.161 0.000 2.133 12 E HA 0.399 4.751 4.350 0.003 0.000 0.274 12 E C -1.288 175.387 176.600 0.125 0.000 0.930 12 E CA -0.600 55.903 56.400 0.172 0.000 0.770 12 E CB 0.882 30.659 29.700 0.128 0.000 1.104 12 E HN 0.352 nan 8.360 nan 0.000 0.403 13 L N 4.688 126.005 121.223 0.157 0.000 2.362 13 L HA 0.361 4.703 4.340 0.003 0.000 0.275 13 L C 0.845 177.792 176.870 0.129 0.000 0.998 13 L CA -0.111 54.768 54.840 0.065 0.000 0.820 13 L CB 0.516 42.503 42.059 -0.120 0.000 1.270 13 L HN 0.909 nan 8.230 nan 0.000 0.415 14 N N 2.024 120.770 118.700 0.078 0.000 2.394 14 N HA -0.307 4.435 4.740 0.003 0.000 0.164 14 N C 0.248 175.807 175.510 0.083 0.000 0.420 14 N CA 2.123 55.219 53.050 0.076 0.000 1.547 14 N CB -0.473 38.062 38.487 0.081 0.000 1.343 14 N HN 0.595 nan 8.380 nan 0.000 0.403 15 K N 1.092 121.550 120.400 0.097 0.000 2.619 15 K HA 0.192 4.514 4.320 0.003 0.000 0.201 15 K C -0.868 175.790 176.600 0.097 0.000 1.090 15 K CA 0.332 56.668 56.287 0.082 0.000 1.063 15 K CB 1.527 34.060 32.500 0.054 0.000 0.810 15 K HN 0.578 nan 8.250 nan 0.000 0.506 16 T N -1.955 112.693 114.554 0.158 0.000 2.893 16 T HA 0.498 4.850 4.350 0.003 0.000 0.293 16 T C 0.149 175.014 174.700 0.275 0.000 1.027 16 T CA -0.823 61.371 62.100 0.158 0.000 0.988 16 T CB 1.841 70.764 68.868 0.092 0.000 1.043 16 T HN -0.184 nan 8.240 nan 0.000 0.461 17 I N 1.675 122.349 120.570 0.173 0.000 2.638 17 I HA 0.360 4.531 4.170 0.003 0.000 0.286 17 I C -0.743 175.516 176.117 0.236 0.000 1.088 17 I CA -0.361 61.080 61.300 0.235 0.000 1.397 17 I CB 0.787 38.869 38.000 0.136 0.000 1.414 17 I HN 0.767 nan 8.210 nan 0.000 0.566 18 W N 3.612 124.992 121.300 0.133 0.000 2.998 18 W HA 0.441 5.103 4.660 0.003 0.000 0.335 18 W C -0.545 176.009 176.519 0.059 0.000 1.110 18 W CA -0.517 56.943 57.345 0.191 0.000 1.230 18 W CB 1.102 30.646 29.460 0.140 0.000 1.405 18 W HN 0.318 nan 8.180 nan 0.000 0.493 19 E N 2.636 122.977 120.200 0.234 0.000 2.185 19 E HA 0.540 4.892 4.350 0.003 0.000 0.261 19 E C -1.002 175.672 176.600 0.123 0.000 0.879 19 E CA -1.041 55.441 56.400 0.135 0.000 0.756 19 E CB 2.275 32.096 29.700 0.202 0.000 1.152 19 E HN 0.284 nan 8.360 nan 0.000 0.416 20 V N 0.006 119.815 119.914 -0.176 0.000 2.841 20 V HA 0.553 4.675 4.120 0.003 0.000 0.310 20 V C -2.874 172.641 176.094 -0.965 0.000 1.090 20 V CA -3.200 58.774 62.300 -0.544 0.000 0.930 20 V CB 1.792 33.453 31.823 -0.270 0.000 1.014 20 V HN 0.366 nan 8.190 nan 0.000 0.425 21 P HA 0.021 nan 4.420 nan 0.000 0.259 21 P C 0.842 177.856 177.300 -0.478 0.000 1.163 21 P CA 0.664 63.080 63.100 -1.140 0.000 0.760 21 P CB 0.321 31.396 31.700 -1.042 0.000 0.762 22 E N 5.239 125.299 120.200 -0.232 0.000 2.331 22 E HA -0.271 4.081 4.350 0.003 0.000 0.199 22 E C 1.459 178.019 176.600 -0.068 0.000 1.008 22 E CA 0.704 57.145 56.400 0.068 0.000 0.843 22 E CB -0.474 29.231 29.700 0.008 0.000 0.761 22 E HN 0.481 nan 8.360 nan 0.000 0.507 23 R N 0.708 121.035 120.500 -0.290 0.000 2.241 23 R HA -0.118 4.223 4.340 0.003 0.000 0.224 23 R C -0.008 176.090 176.300 -0.336 0.000 1.101 23 R CA 0.749 56.630 56.100 -0.364 0.000 0.995 23 R CB -0.573 29.403 30.300 -0.539 0.000 0.870 23 R HN 0.237 nan 8.270 nan 0.000 0.463 24 Y N 1.986 122.267 120.300 -0.032 0.000 2.367 24 Y HA 0.289 4.841 4.550 0.003 0.000 0.342 24 Y C 0.323 176.308 175.900 0.141 0.000 0.979 24 Y CA -0.985 57.125 58.100 0.016 0.000 1.161 24 Y CB 1.115 39.559 38.460 -0.027 0.000 1.155 24 Y HN 0.014 nan 8.280 nan 0.000 0.503 25 Q N 1.805 121.779 119.800 0.290 0.000 2.496 25 Q HA 0.303 4.645 4.340 0.003 0.000 0.286 25 Q C -0.492 175.627 176.000 0.199 0.000 1.103 25 Q CA -1.092 54.848 55.803 0.228 0.000 0.813 25 Q CB 1.809 30.646 28.738 0.165 0.000 1.444 25 Q HN 0.759 nan 8.270 nan 0.000 0.443 26 N N 0.337 119.109 118.700 0.121 0.000 2.696 26 N HA -0.195 4.546 4.740 0.003 0.000 0.256 26 N C -0.776 174.758 175.510 0.039 0.000 1.031 26 N CA 0.456 53.545 53.050 0.065 0.000 0.730 26 N CB -1.680 36.835 38.487 0.048 0.000 0.894 26 N HN 0.483 nan 8.380 nan 0.000 0.544 27 L N 0.574 121.808 121.223 0.018 0.000 2.418 27 L HA 0.169 4.511 4.340 0.003 0.000 0.274 27 L C 0.952 177.748 176.870 -0.122 0.000 1.135 27 L CA 0.229 55.015 54.840 -0.090 0.000 0.870 27 L CB 0.749 42.694 42.059 -0.191 0.000 1.154 27 L HN 0.387 nan 8.230 nan 0.000 0.462 28 S N 5.080 120.702 115.700 -0.130 0.000 2.672 28 S HA 0.589 5.060 4.470 0.003 0.000 0.291 28 S C -2.693 171.840 174.600 -0.113 0.000 1.145 28 S CA -1.505 56.634 58.200 -0.101 0.000 1.013 28 S CB 2.087 65.258 63.200 -0.048 0.000 1.017 28 S HN 0.195 nan 8.310 nan 0.000 0.487 29 P HA 0.123 nan 4.420 nan 0.000 0.267 29 P C 0.744 178.024 177.300 -0.032 0.000 1.200 29 P CA -0.288 62.770 63.100 -0.070 0.000 0.772 29 P CB 0.788 32.470 31.700 -0.030 0.000 0.855 30 V N -0.539 119.368 119.914 -0.011 0.000 3.426 30 V HA 0.638 4.760 4.120 0.003 0.000 0.279 30 V C 0.458 176.558 176.094 0.010 0.000 1.544 30 V CA 0.723 63.022 62.300 -0.001 0.000 1.017 30 V CB -0.171 31.651 31.823 -0.002 0.000 0.821 30 V HN 0.839 nan 8.190 nan 0.000 0.432 37 S N -1.219 114.446 115.700 -0.059 0.000 2.576 37 S HA 0.553 5.025 4.470 0.003 0.000 0.276 37 S C 0.239 175.013 174.600 0.290 0.000 1.339 37 S CA -0.314 57.968 58.200 0.136 0.000 1.039 37 S CB 1.220 64.583 63.200 0.273 0.000 0.902 37 S HN 0.704 nan 8.310 nan 0.000 0.516 38 V N 2.310 122.388 119.914 0.274 0.000 2.628 38 V HA 0.511 4.633 4.120 0.003 0.000 0.306 38 V C -0.279 175.886 176.094 0.119 0.000 1.045 38 V CA -0.688 61.759 62.300 0.245 0.000 0.905 38 V CB 1.589 33.468 31.823 0.094 0.000 0.997 38 V HN 0.961 nan 8.190 nan 0.000 0.436 39 C N 2.964 122.250 119.300 -0.024 0.000 2.498 39 C HA 0.824 5.286 4.460 0.003 0.000 0.316 39 C C 0.689 175.615 174.990 -0.107 0.000 1.209 39 C CA -0.854 58.037 59.018 -0.213 0.000 1.518 39 C CB 1.224 28.608 27.740 -0.594 0.000 2.147 39 C HN 1.049 nan 8.230 nan 0.000 0.483 40 A N 2.234 125.011 122.820 -0.072 0.000 2.407 40 A HA 0.793 5.115 4.320 0.003 0.000 0.248 40 A C 0.061 177.632 177.584 -0.022 0.000 1.082 40 A CA 0.252 52.274 52.037 -0.025 0.000 0.785 40 A CB 0.297 19.299 19.000 0.003 0.000 1.020 40 A HN 1.624 nan 8.150 nan 0.000 0.489 41 A N 0.703 123.542 122.820 0.031 0.000 2.606 41 A HA 0.644 4.966 4.320 0.003 0.000 0.293 41 A C -1.171 176.527 177.584 0.190 0.000 1.082 41 A CA -0.489 51.605 52.037 0.095 0.000 0.685 41 A CB 0.793 19.832 19.000 0.066 0.000 1.284 41 A HN 1.456 nan 8.150 nan 0.000 0.408 42 F N 1.296 121.294 119.950 0.080 0.000 2.408 42 F HA 0.539 5.067 4.527 0.003 0.000 0.344 42 F C -0.067 175.817 175.800 0.140 0.000 1.112 42 F CA -0.611 57.441 58.000 0.087 0.000 1.096 42 F CB 1.291 40.322 39.000 0.051 0.000 1.129 42 F HN 0.534 nan 8.300 nan 0.000 0.486 43 D N 4.202 124.275 120.400 -0.546 0.000 2.483 43 D HA 0.071 4.712 4.640 0.003 0.000 0.220 43 D C 1.446 177.282 176.300 -0.774 0.000 1.173 43 D CA 0.324 54.084 54.000 -0.400 0.000 0.964 43 D CB 0.652 41.368 40.800 -0.140 0.000 1.046 43 D HN 0.712 nan 8.370 nan 0.000 0.517 44 T N 1.003 115.272 114.554 -0.476 0.000 2.760 44 T HA -0.294 4.058 4.350 0.003 0.000 0.269 44 T C 1.726 176.318 174.700 -0.179 0.000 1.047 44 T CA 1.015 63.016 62.100 -0.165 0.000 1.139 44 T CB -0.109 68.782 68.868 0.039 0.000 0.855 44 T HN 0.225 nan 8.240 nan 0.000 0.471 45 K N 1.689 121.950 120.400 -0.233 0.000 2.057 45 K HA -0.085 4.237 4.320 0.003 0.000 0.206 45 K C 2.231 178.746 176.600 -0.142 0.000 1.050 45 K CA 2.064 58.246 56.287 -0.174 0.000 0.935 45 K CB -0.708 31.670 32.500 -0.203 0.000 0.715 45 K HN 0.704 nan 8.250 nan 0.000 0.439 46 T N -4.262 110.180 114.554 -0.187 0.000 3.010 46 T HA 0.248 4.599 4.350 0.003 0.000 0.257 46 T C 1.200 175.822 174.700 -0.130 0.000 1.020 46 T CA 0.595 62.623 62.100 -0.119 0.000 0.938 46 T CB 0.423 69.246 68.868 -0.076 0.000 1.049 46 T HN 0.286 nan 8.240 nan 0.000 0.522 47 G N 1.455 110.084 108.800 -0.286 0.000 2.155 47 G HA2 -0.222 3.740 3.960 0.003 0.000 0.257 47 G HA3 -0.222 3.740 3.960 0.003 0.000 0.257 47 G C -0.160 174.658 174.900 -0.136 0.000 0.983 47 G CA 0.491 45.473 45.100 -0.196 0.000 0.676 47 G HN 0.641 nan 8.290 nan 0.000 0.528 48 L N -0.022 121.052 121.223 -0.250 0.000 2.330 48 L HA 0.672 5.014 4.340 0.003 0.000 0.271 48 L C 0.896 177.765 176.870 -0.002 0.000 1.013 48 L CA -1.292 53.538 54.840 -0.016 0.000 0.816 48 L CB 1.135 43.234 42.059 0.067 0.000 1.287 48 L HN -0.087 nan 8.230 nan 0.000 0.435 49 R N 1.645 122.235 120.500 0.150 0.000 2.442 49 R HA 0.408 4.750 4.340 0.003 0.000 0.291 49 R C -0.511 175.854 176.300 0.109 0.000 1.069 49 R CA -0.170 56.029 56.100 0.164 0.000 1.022 49 R CB 1.034 31.434 30.300 0.165 0.000 0.976 49 R HN 0.544 nan 8.270 nan 0.000 0.443 50 V N -1.068 118.890 119.914 0.074 0.000 3.113 50 V HA 0.904 5.026 4.120 0.003 0.000 0.316 50 V C -0.340 175.759 176.094 0.009 0.000 1.125 50 V CA -1.328 60.989 62.300 0.027 0.000 1.026 50 V CB 2.043 33.852 31.823 -0.024 0.000 1.080 50 V HN 0.740 nan 8.190 nan 0.000 0.444 51 A N 1.146 123.959 122.820 -0.013 0.000 2.303 51 A HA 0.835 5.157 4.320 0.003 0.000 0.320 51 A C -0.693 176.871 177.584 -0.035 0.000 1.192 51 A CA -0.630 51.400 52.037 -0.013 0.000 0.821 51 A CB 1.321 20.325 19.000 0.007 0.000 1.188 51 A HN 1.241 nan 8.150 nan 0.000 0.492 52 V N 2.886 122.799 119.914 -0.003 0.000 2.417 52 V HA 0.457 4.579 4.120 0.003 0.000 0.291 52 V C 0.104 176.348 176.094 0.250 0.000 1.024 52 V CA -0.599 61.745 62.300 0.072 0.000 0.861 52 V CB 1.438 33.313 31.823 0.087 0.000 0.985 52 V HN 0.877 nan 8.190 nan 0.000 0.436 53 K N 3.923 124.412 120.400 0.148 0.000 2.323 53 K HA 0.487 4.809 4.320 0.003 0.000 0.259 53 K C -0.674 175.857 176.600 -0.116 0.000 0.947 53 K CA -0.783 55.554 56.287 0.084 0.000 0.819 53 K CB 1.609 34.094 32.500 -0.026 0.000 1.109 53 K HN 0.690 nan 8.250 nan 0.000 0.429 54 K N 6.160 126.352 120.400 -0.346 0.000 2.263 54 K HA 0.250 4.572 4.320 0.003 0.000 0.272 54 K C -0.500 175.729 176.600 -0.619 0.000 1.033 54 K CA -0.544 55.217 56.287 -0.877 0.000 0.884 54 K CB 0.658 32.271 32.500 -1.478 0.000 1.107 54 K HN 0.567 nan 8.250 nan 0.000 0.460 55 L N 4.162 125.027 121.223 -0.597 0.000 2.462 55 L HA -0.010 4.332 4.340 0.003 0.000 0.272 55 L C 1.353 177.942 176.870 -0.469 0.000 1.166 55 L CA -0.134 54.428 54.840 -0.463 0.000 0.880 55 L CB 1.069 42.852 42.059 -0.460 0.000 1.142 55 L HN 0.915 nan 8.230 nan 0.000 0.473 56 S N 3.252 118.722 115.700 -0.382 0.000 2.557 56 S HA -0.101 4.371 4.470 0.003 0.000 0.225 56 S C 0.954 175.355 174.600 -0.333 0.000 1.092 56 S CA 1.086 59.089 58.200 -0.329 0.000 1.310 56 S CB -0.011 63.023 63.200 -0.275 0.000 1.147 56 S HN 0.563 nan 8.310 nan 0.000 0.402 57 R N 1.624 121.921 120.500 -0.338 0.000 3.057 57 R HA 0.245 4.587 4.340 0.003 0.000 0.291 57 R C -2.257 173.849 176.300 -0.322 0.000 1.394 57 R CA -1.748 54.209 56.100 -0.238 0.000 1.630 57 R CB 0.637 30.906 30.300 -0.050 0.000 1.268 57 R HN 0.382 nan 8.270 nan 0.000 0.621 58 P HA -0.132 nan 4.420 nan 0.000 0.215 58 P C 0.334 177.150 177.300 -0.805 0.000 1.157 58 P CA 1.460 64.011 63.100 -0.915 0.000 0.874 58 P CB 0.115 30.884 31.700 -1.553 0.000 0.790 59 F N -1.187 118.718 119.950 -0.074 0.000 2.881 59 F HA 0.364 4.892 4.527 0.003 0.000 0.343 59 F C 2.096 177.900 175.800 0.007 0.000 1.233 59 F CA -0.689 57.295 58.000 -0.027 0.000 1.262 59 F CB -0.607 38.341 39.000 -0.086 0.000 0.980 59 F HN -0.106 nan 8.300 nan 0.000 0.506 60 Q N 0.615 120.496 119.800 0.135 0.000 2.062 60 Q HA -0.019 4.323 4.340 0.003 0.000 0.196 60 Q C 0.941 176.963 176.000 0.037 0.000 0.967 60 Q CA 1.307 57.163 55.803 0.088 0.000 0.832 60 Q CB 0.438 29.245 28.738 0.115 0.000 0.899 60 Q HN 0.496 nan 8.270 nan 0.000 0.442 61 S N -1.935 113.765 115.700 -0.000 0.000 2.823 61 S HA 0.358 4.830 4.470 0.003 0.000 0.316 61 S C 1.053 175.684 174.600 0.052 0.000 1.116 61 S CA -0.790 57.392 58.200 -0.030 0.000 0.911 61 S CB 0.189 63.290 63.200 -0.166 0.000 1.276 61 S HN 0.233 nan 8.310 nan 0.000 0.565 62 I N 0.383 120.983 120.570 0.050 0.000 2.333 62 I HA -0.050 4.122 4.170 0.003 0.000 0.246 62 I C 1.618 177.746 176.117 0.019 0.000 1.106 62 I CA 0.659 62.031 61.300 0.119 0.000 1.411 62 I CB -0.262 37.826 38.000 0.146 0.000 1.082 62 I HN 0.490 nan 8.210 nan 0.000 0.420 63 I N 0.368 120.924 120.570 -0.023 0.000 2.226 63 I HA -0.277 3.894 4.170 0.003 0.000 0.245 63 I C 2.569 178.691 176.117 0.007 0.000 1.100 63 I CA 1.714 62.986 61.300 -0.047 0.000 1.374 63 I CB -1.754 36.214 38.000 -0.055 0.000 1.057 63 I HN 0.234 nan 8.210 nan 0.000 0.413 64 H N 0.860 119.890 119.070 -0.066 0.000 2.353 64 H HA 0.054 4.612 4.556 0.003 0.000 0.300 64 H C 2.240 177.513 175.328 -0.091 0.000 1.090 64 H CA 1.393 57.388 56.048 -0.089 0.000 1.327 64 H CB -0.419 29.288 29.762 -0.091 0.000 1.383 64 H HN 0.295 nan 8.280 nan 0.000 0.508 65 A N 0.600 123.494 122.820 0.123 0.000 1.969 65 A HA -0.161 4.161 4.320 0.003 0.000 0.218 65 A C 2.353 179.890 177.584 -0.077 0.000 1.169 65 A CA 1.671 53.838 52.037 0.217 0.000 0.635 65 A CB -0.304 18.944 19.000 0.413 0.000 0.810 65 A HN 0.377 nan 8.150 nan 0.000 0.445 66 K N -0.513 119.588 120.400 -0.498 0.000 2.062 66 K HA -0.082 4.239 4.320 0.003 0.000 0.205 66 K C 2.329 178.717 176.600 -0.354 0.000 1.051 66 K CA 1.070 56.764 56.287 -0.990 0.000 0.941 66 K CB -0.183 31.678 32.500 -1.065 0.000 0.719 66 K HN 0.411 nan 8.250 nan 0.000 0.440 67 R N 0.159 120.559 120.500 -0.166 0.000 2.081 67 R HA -0.109 4.232 4.340 0.003 0.000 0.235 67 R C 1.869 178.127 176.300 -0.069 0.000 1.131 67 R CA 1.995 58.053 56.100 -0.069 0.000 0.960 67 R CB -0.379 29.900 30.300 -0.036 0.000 0.856 67 R HN 0.196 nan 8.270 nan 0.000 0.436 68 T N 0.235 114.739 114.554 -0.082 0.000 2.607 68 T HA -0.264 4.088 4.350 0.003 0.000 0.267 68 T C 1.441 176.156 174.700 0.024 0.000 1.049 68 T CA 1.949 64.004 62.100 -0.075 0.000 1.162 68 T CB -0.628 68.164 68.868 -0.126 0.000 0.863 68 T HN 0.432 nan 8.240 nan 0.000 0.424 69 Y N 2.098 122.374 120.300 -0.040 0.000 2.128 69 Y HA -0.235 4.317 4.550 0.003 0.000 0.284 69 Y C 2.786 178.556 175.900 -0.216 0.000 1.154 69 Y CA 2.023 60.081 58.100 -0.070 0.000 1.149 69 Y CB -0.185 38.234 38.460 -0.069 0.000 0.976 69 Y HN 0.014 nan 8.280 nan 0.000 0.505 70 R N 0.688 121.074 120.500 -0.189 0.000 2.091 70 R HA -0.273 4.068 4.340 0.003 0.000 0.238 70 R C 2.318 178.580 176.300 -0.063 0.000 1.136 70 R CA 2.154 58.201 56.100 -0.088 0.000 0.959 70 R CB -0.525 29.903 30.300 0.213 0.000 0.856 70 R HN 0.639 nan 8.270 nan 0.000 0.437 71 E N 0.345 120.509 120.200 -0.061 0.000 2.072 71 E HA -0.189 4.163 4.350 0.003 0.000 0.191 71 E C 2.149 178.710 176.600 -0.065 0.000 0.985 71 E CA 1.011 57.388 56.400 -0.038 0.000 0.801 71 E CB -0.155 29.512 29.700 -0.055 0.000 0.750 71 E HN 0.439 nan 8.360 nan 0.000 0.452 72 L N 0.403 121.560 121.223 -0.111 0.000 2.005 72 L HA -0.144 4.198 4.340 0.003 0.000 0.207 72 L C 2.754 179.552 176.870 -0.120 0.000 1.072 72 L CA 1.104 55.880 54.840 -0.107 0.000 0.744 72 L CB -0.311 41.694 42.059 -0.090 0.000 0.895 72 L HN 0.199 nan 8.230 nan 0.000 0.433 73 R N -0.033 120.315 120.500 -0.254 0.000 2.096 73 R HA -0.215 4.127 4.340 0.003 0.000 0.240 73 R C 2.184 178.500 176.300 0.026 0.000 1.139 73 R CA 1.433 57.435 56.100 -0.163 0.000 0.952 73 R CB -1.105 28.961 30.300 -0.389 0.000 0.854 73 R HN 0.402 nan 8.270 nan 0.000 0.436 74 L N 0.414 121.628 121.223 -0.014 0.000 1.989 74 L HA -0.194 4.148 4.340 0.003 0.000 0.211 74 L C 2.548 179.321 176.870 -0.161 0.000 1.071 74 L CA 1.268 56.003 54.840 -0.175 0.000 0.749 74 L CB -0.316 41.644 42.059 -0.165 0.000 0.890 74 L HN 0.166 nan 8.230 nan 0.000 0.431 75 L N -0.804 120.383 121.223 -0.059 0.000 2.156 75 L HA -0.206 4.136 4.340 0.003 0.000 0.208 75 L C 2.514 179.410 176.870 0.044 0.000 1.095 75 L CA 1.071 55.911 54.840 -0.001 0.000 0.770 75 L CB -0.290 41.781 42.059 0.020 0.000 0.914 75 L HN 0.196 nan 8.230 nan 0.000 0.439 76 K N -1.132 119.308 120.400 0.068 0.000 2.281 76 K HA -0.242 4.080 4.320 0.003 0.000 0.203 76 K C 1.805 178.506 176.600 0.168 0.000 1.046 76 K CA 1.230 57.612 56.287 0.159 0.000 0.938 76 K CB -0.087 32.518 32.500 0.176 0.000 0.737 76 K HN 0.308 nan 8.250 nan 0.000 0.458 77 H N -0.535 118.526 119.070 -0.015 0.000 2.520 77 H HA 0.167 4.724 4.556 0.003 0.000 0.279 77 H C 0.081 175.420 175.328 0.018 0.000 0.990 77 H CA 0.110 56.141 56.048 -0.029 0.000 1.288 77 H CB 0.407 30.056 29.762 -0.189 0.000 1.446 77 H HN -0.108 nan 8.280 nan 0.000 0.538 78 M N 2.051 121.667 119.600 0.027 0.000 2.522 78 M HA 0.066 4.548 4.480 0.003 0.000 0.333 78 M C -0.612 175.715 176.300 0.044 0.000 1.632 78 M CA 0.834 56.181 55.300 0.078 0.000 1.293 78 M CB -0.466 32.150 32.600 0.026 0.000 1.857 78 M HN 0.160 nan 8.290 nan 0.000 0.456 79 K N 2.883 123.298 120.400 0.025 0.000 2.624 79 K HA 0.379 4.701 4.320 0.003 0.000 0.200 79 K C -1.055 175.403 176.600 -0.236 0.000 1.036 79 K CA -0.331 55.925 56.287 -0.052 0.000 1.029 79 K CB 1.083 33.580 32.500 -0.005 0.000 1.317 79 K HN 0.618 nan 8.250 nan 0.000 0.555 80 H N -0.756 118.061 119.070 -0.421 0.000 3.079 80 H HA 0.132 4.690 4.556 0.003 0.000 0.356 80 H C 0.120 175.285 175.328 -0.272 0.000 1.221 80 H CA -0.472 55.257 56.048 -0.532 0.000 1.185 80 H CB 1.569 30.662 29.762 -1.116 0.000 1.882 80 H HN 0.281 nan 8.280 nan 0.000 0.543 81 E N 1.572 121.418 120.200 -0.591 0.000 2.106 81 E HA -0.116 4.236 4.350 0.003 0.000 0.192 81 E C 0.235 176.798 176.600 -0.061 0.000 0.984 81 E CA 1.281 57.525 56.400 -0.260 0.000 0.806 81 E CB 0.079 29.607 29.700 -0.286 0.000 0.750 81 E HN 0.558 nan 8.360 nan 0.000 0.458 82 N N -0.062 118.729 118.700 0.152 0.000 2.295 82 N HA 0.080 4.822 4.740 0.003 0.000 0.221 82 N C -1.251 174.318 175.510 0.097 0.000 1.129 82 N CA -0.203 52.914 53.050 0.111 0.000 0.836 82 N CB 1.102 39.629 38.487 0.066 0.000 1.040 82 N HN -0.150 nan 8.380 nan 0.000 0.494 83 V N 1.015 121.001 119.914 0.120 0.000 2.709 83 V HA 0.278 4.400 4.120 0.003 0.000 0.308 83 V C -0.092 176.072 176.094 0.117 0.000 1.062 83 V CA -1.128 61.236 62.300 0.107 0.000 0.901 83 V CB 2.134 34.011 31.823 0.090 0.000 1.003 83 V HN 0.011 nan 8.190 nan 0.000 0.425 84 I N 3.534 124.191 120.570 0.144 0.000 2.815 84 I HA 0.455 4.627 4.170 0.003 0.000 0.291 84 I C 0.830 177.037 176.117 0.150 0.000 1.209 84 I CA 1.151 62.532 61.300 0.135 0.000 1.431 84 I CB 0.589 38.652 38.000 0.105 0.000 1.351 84 I HN 0.796 nan 8.210 nan 0.000 0.585 85 G N 6.672 115.545 108.800 0.121 0.000 2.630 85 G HA2 0.571 4.533 3.960 0.003 0.000 0.296 85 G HA3 0.571 4.533 3.960 0.003 0.000 0.296 85 G C -1.373 173.569 174.900 0.071 0.000 1.285 85 G CA -0.933 44.227 45.100 0.102 0.000 0.958 85 G HN 0.590 nan 8.290 nan 0.000 0.479 86 L N 1.337 122.610 121.223 0.082 0.000 2.281 86 L HA 0.168 4.510 4.340 0.003 0.000 0.285 86 L C 0.983 177.912 176.870 0.099 0.000 1.074 86 L CA -0.854 54.004 54.840 0.029 0.000 0.817 86 L CB 1.364 43.401 42.059 -0.037 0.000 1.168 86 L HN 0.337 nan 8.230 nan 0.000 0.434 87 L N 1.991 123.213 121.223 -0.002 0.000 2.131 87 L HA 0.120 4.461 4.340 0.003 0.000 0.206 87 L C 0.472 177.458 176.870 0.194 0.000 1.087 87 L CA 1.400 56.274 54.840 0.057 0.000 0.767 87 L CB -0.656 41.356 42.059 -0.078 0.000 0.917 87 L HN 0.647 nan 8.230 nan 0.000 0.441 88 D N -2.991 117.381 120.400 -0.047 0.000 2.648 88 D HA 0.430 5.072 4.640 0.003 0.000 0.244 88 D C -1.582 174.476 176.300 -0.404 0.000 1.244 88 D CA -0.223 53.687 54.000 -0.149 0.000 0.772 88 D CB 2.145 43.084 40.800 0.232 0.000 1.379 88 D HN -0.289 nan 8.370 nan 0.000 0.428 89 V N 3.032 122.670 119.914 -0.459 0.000 2.777 89 V HA 0.866 4.988 4.120 0.003 0.000 0.306 89 V C -1.738 174.358 176.094 0.003 0.000 1.112 89 V CA -0.476 61.619 62.300 -0.342 0.000 0.917 89 V CB 1.141 32.681 31.823 -0.472 0.000 1.018 89 V HN 0.538 nan 8.190 nan 0.000 0.426 90 F N 2.747 122.759 119.950 0.104 0.000 2.645 90 F HA 0.899 5.428 4.527 0.003 0.000 0.310 90 F C -0.679 175.329 175.800 0.347 0.000 1.102 90 F CA -0.630 57.500 58.000 0.216 0.000 0.952 90 F CB 1.690 40.841 39.000 0.251 0.000 1.326 90 F HN 0.543 nan 8.300 nan 0.000 0.456 91 T N 0.878 115.802 114.554 0.617 0.000 2.908 91 T HA 0.567 4.919 4.350 0.003 0.000 0.290 91 T C -2.269 172.671 174.700 0.400 0.000 1.034 91 T CA -2.168 60.282 62.100 0.583 0.000 1.010 91 T CB 1.864 71.067 68.868 0.559 0.000 1.068 91 T HN 0.512 nan 8.240 nan 0.000 0.481 92 P HA 0.197 nan 4.420 nan 0.000 0.225 92 P C 0.197 177.297 177.300 -0.333 0.000 1.156 92 P CA 0.162 62.883 63.100 -0.633 0.000 0.787 92 P CB -0.221 31.247 31.700 -0.387 0.000 0.802 93 A N 1.896 124.735 122.820 0.031 0.000 2.524 93 A HA 0.177 4.499 4.320 0.003 0.000 0.250 93 A C 0.735 178.396 177.584 0.129 0.000 1.078 93 A CA -0.267 51.837 52.037 0.112 0.000 0.761 93 A CB -0.265 18.903 19.000 0.280 0.000 1.012 93 A HN 0.137 nan 8.150 nan 0.000 0.500 94 R N 2.836 123.379 120.500 0.072 0.000 2.457 94 R HA 0.600 4.942 4.340 0.003 0.000 0.284 94 R C 0.092 176.449 176.300 0.095 0.000 1.024 94 R CA 0.320 56.483 56.100 0.106 0.000 1.025 94 R CB 0.486 30.822 30.300 0.060 0.000 1.063 94 R HN 1.696 nan 8.270 nan 0.000 0.493 95 S N 0.333 116.107 115.700 0.123 0.000 3.339 95 S HA -0.193 4.279 4.470 0.003 0.000 0.856 95 S C 0.450 174.836 174.600 -0.356 0.000 1.139 95 S CA 0.119 58.293 58.200 -0.043 0.000 1.044 95 S CB -0.336 62.842 63.200 -0.037 0.000 0.721 95 S HN 0.766 nan 8.310 nan 0.000 0.267 96 L N 2.478 123.265 121.223 -0.727 0.000 2.079 96 L HA -0.056 4.286 4.340 0.003 0.000 0.210 96 L C 2.593 179.308 176.870 -0.259 0.000 1.081 96 L CA 2.633 57.008 54.840 -0.773 0.000 0.752 96 L CB -1.101 40.612 42.059 -0.577 0.000 0.896 96 L HN 0.872 nan 8.230 nan 0.000 0.433 97 E N -0.697 119.402 120.200 -0.167 0.000 2.085 97 E HA -0.240 4.112 4.350 0.003 0.000 0.194 97 E C 1.918 178.494 176.600 -0.039 0.000 0.994 97 E CA 1.555 57.904 56.400 -0.084 0.000 0.801 97 E CB -0.246 29.417 29.700 -0.062 0.000 0.743 97 E HN 0.659 nan 8.360 nan 0.000 0.453 98 E N 0.368 120.559 120.200 -0.016 0.000 2.285 98 E HA -0.062 4.290 4.350 0.003 0.000 0.194 98 E C 0.336 176.995 176.600 0.098 0.000 0.997 98 E CA -0.182 56.237 56.400 0.031 0.000 0.845 98 E CB -0.066 29.658 29.700 0.039 0.000 0.782 98 E HN 0.092 nan 8.360 nan 0.000 0.491 99 F N 2.235 122.137 119.950 -0.080 0.000 2.569 99 F HA -0.070 4.459 4.527 0.003 0.000 0.395 99 F C 0.884 176.732 175.800 0.080 0.000 1.028 99 F CA 0.646 58.647 58.000 0.002 0.000 1.158 99 F CB -0.018 38.907 39.000 -0.124 0.000 1.023 99 F HN -0.139 nan 8.300 nan 0.000 0.547 100 N N 2.443 121.070 118.700 -0.122 0.000 1.941 100 N HA 0.019 4.761 4.740 0.003 0.000 0.229 100 N C -1.214 174.206 175.510 -0.150 0.000 1.397 100 N CA -0.092 52.884 53.050 -0.124 0.000 0.824 100 N CB 0.550 39.018 38.487 -0.032 0.000 1.083 100 N HN 0.508 nan 8.380 nan 0.000 0.488 101 D N 0.830 121.167 120.400 -0.105 0.000 2.732 101 D HA 0.382 5.024 4.640 0.003 0.000 0.229 101 D C -0.962 175.339 176.300 0.002 0.000 1.152 101 D CA -0.258 53.653 54.000 -0.148 0.000 0.854 101 D CB 3.395 44.158 40.800 -0.062 0.000 1.590 101 D HN -0.249 nan 8.370 nan 0.000 0.468 102 V N 1.906 121.686 119.914 -0.223 0.000 2.709 102 V HA 0.408 4.529 4.120 0.003 0.000 0.308 102 V C -1.338 174.513 176.094 -0.405 0.000 1.062 102 V CA -0.715 61.535 62.300 -0.085 0.000 0.901 102 V CB 1.703 33.509 31.823 -0.028 0.000 1.003 102 V HN 0.430 nan 8.190 nan 0.000 0.425 103 Y N 4.285 124.337 120.300 -0.413 0.000 2.409 103 Y HA 0.768 5.319 4.550 0.003 0.000 0.343 103 Y C -0.194 175.349 175.900 -0.595 0.000 0.973 103 Y CA -0.817 56.913 58.100 -0.617 0.000 1.064 103 Y CB 1.885 39.673 38.460 -1.119 0.000 1.207 103 Y HN 0.432 nan 8.280 nan 0.000 0.452 104 L N 3.563 124.626 121.223 -0.266 0.000 2.346 104 L HA 0.846 5.188 4.340 0.003 0.000 0.274 104 L C -1.002 175.765 176.870 -0.173 0.000 1.007 104 L CA -1.140 53.561 54.840 -0.232 0.000 0.818 104 L CB 1.766 43.721 42.059 -0.173 0.000 1.284 104 L HN 0.267 nan 8.230 nan 0.000 0.424 105 V N 0.824 120.637 119.914 -0.168 0.000 2.540 105 V HA 0.739 4.861 4.120 0.003 0.000 0.302 105 V C 0.075 176.102 176.094 -0.113 0.000 1.035 105 V CA -0.343 61.877 62.300 -0.133 0.000 0.873 105 V CB 1.903 33.642 31.823 -0.139 0.000 0.992 105 V HN 0.976 nan 8.190 nan 0.000 0.428 106 T N 0.166 114.662 114.554 -0.096 0.000 2.804 106 T HA 0.566 4.918 4.350 0.003 0.000 0.290 106 T C -0.382 174.258 174.700 -0.100 0.000 1.099 106 T CA -0.850 61.190 62.100 -0.099 0.000 1.011 106 T CB 1.064 69.917 68.868 -0.024 0.000 1.291 106 T HN 0.598 nan 8.240 nan 0.000 0.523 107 H N -0.045 119.037 119.070 0.019 0.000 3.001 107 H HA 0.279 4.836 4.556 0.003 0.000 0.334 107 H C -0.073 175.262 175.328 0.012 0.000 1.034 107 H CA -0.266 55.793 56.048 0.018 0.000 1.420 107 H CB 0.318 30.092 29.762 0.019 0.000 1.405 107 H HN 0.386 nan 8.280 nan 0.000 0.593 108 L N 4.911 126.225 121.223 0.152 0.000 2.385 108 L HA 0.119 4.460 4.340 0.003 0.000 0.285 108 L C -0.593 176.327 176.870 0.084 0.000 1.125 108 L CA 0.278 55.172 54.840 0.091 0.000 0.890 108 L CB -0.254 41.852 42.059 0.078 0.000 1.251 108 L HN 0.594 nan 8.230 nan 0.000 0.445 109 M N 3.506 123.144 119.600 0.063 0.000 2.180 109 M HA 0.254 4.736 4.480 0.003 0.000 0.358 109 M C 1.116 177.428 176.300 0.019 0.000 1.233 109 M CA 0.045 55.363 55.300 0.030 0.000 1.114 109 M CB 1.344 33.953 32.600 0.015 0.000 1.594 109 M HN 0.681 nan 8.290 nan 0.000 0.467 110 G N 2.091 110.900 108.800 0.015 0.000 3.337 110 G HA2 0.515 4.477 3.960 0.003 0.000 0.246 110 G HA3 0.515 4.477 3.960 0.003 0.000 0.246 110 G C 0.016 174.919 174.900 0.004 0.000 1.131 110 G CA -0.023 45.085 45.100 0.013 0.000 0.773 110 G HN 0.781 nan 8.290 nan 0.000 0.544 111 A N 0.645 123.464 122.820 -0.003 0.000 2.566 111 A HA 0.611 4.932 4.320 0.003 0.000 0.297 111 A C -1.362 176.209 177.584 -0.021 0.000 1.059 111 A CA -0.660 51.371 52.037 -0.010 0.000 0.691 111 A CB 1.438 20.433 19.000 -0.008 0.000 1.282 111 A HN 0.200 nan 8.150 nan 0.000 0.401 112 D N 0.404 120.788 120.400 -0.026 0.000 2.449 112 D HA 0.490 5.132 4.640 0.003 0.000 0.250 112 D C 0.737 177.010 176.300 -0.046 0.000 1.050 112 D CA -0.698 53.278 54.000 -0.042 0.000 1.024 112 D CB 0.629 41.401 40.800 -0.047 0.000 1.218 112 D HN 0.358 nan 8.370 nan 0.000 0.566 113 L N 0.303 121.487 121.223 -0.065 0.000 2.201 113 L HA -0.005 4.336 4.340 0.003 0.000 0.212 113 L C 1.524 178.366 176.870 -0.045 0.000 1.105 113 L CA 1.507 56.309 54.840 -0.064 0.000 0.775 113 L CB -1.013 40.992 42.059 -0.091 0.000 0.913 113 L HN 0.540 nan 8.230 nan 0.000 0.440 114 N N 0.115 118.792 118.700 -0.039 0.000 2.084 114 N HA -0.227 4.515 4.740 0.003 0.000 0.190 114 N C 1.522 177.035 175.510 0.005 0.000 1.030 114 N CA 1.638 54.687 53.050 -0.002 0.000 0.849 114 N CB -0.152 38.340 38.487 0.007 0.000 1.012 114 N HN 0.552 nan 8.380 nan 0.000 0.423 115 N N 0.850 119.546 118.700 -0.006 0.000 2.104 115 N HA -0.143 4.599 4.740 0.003 0.000 0.190 115 N C 1.788 177.291 175.510 -0.011 0.000 1.024 115 N CA 0.911 53.958 53.050 -0.005 0.000 0.853 115 N CB -0.052 38.430 38.487 -0.008 0.000 1.008 115 N HN 0.286 nan 8.380 nan 0.000 0.424 116 I N 1.116 121.673 120.570 -0.021 0.000 2.252 116 I HA -0.146 4.026 4.170 0.003 0.000 0.245 116 I C 2.346 178.443 176.117 -0.033 0.000 1.102 116 I CA 0.933 62.213 61.300 -0.033 0.000 1.385 116 I CB -1.217 36.755 38.000 -0.046 0.000 1.064 116 I HN -0.086 nan 8.210 nan 0.000 0.414 117 V N 0.610 120.512 119.914 -0.020 0.000 2.667 117 V HA -0.179 3.943 4.120 0.003 0.000 0.252 117 V C 2.403 178.498 176.094 0.001 0.000 1.065 117 V CA 1.259 63.553 62.300 -0.010 0.000 1.083 117 V CB -0.945 30.883 31.823 0.009 0.000 0.692 117 V HN 0.330 nan 8.190 nan 0.000 0.468 118 K N -0.193 120.213 120.400 0.009 0.000 2.057 118 K HA -0.128 4.194 4.320 0.003 0.000 0.207 118 K C 2.160 178.762 176.600 0.004 0.000 1.049 118 K CA 1.958 58.254 56.287 0.015 0.000 0.931 118 K CB -0.354 32.160 32.500 0.023 0.000 0.714 118 K HN 0.490 nan 8.250 nan 0.000 0.440 119 C N -0.174 119.124 119.300 -0.004 0.000 2.519 119 C HA 0.046 4.508 4.460 0.003 0.000 0.281 119 C C 1.167 176.148 174.990 -0.015 0.000 1.331 119 C CA -0.399 58.615 59.018 -0.007 0.000 1.725 119 C CB -0.188 27.547 27.740 -0.008 0.000 2.079 119 C HN 0.466 nan 8.230 nan 0.000 0.496 120 Q N 1.358 121.140 119.800 -0.029 0.000 2.316 120 Q HA 0.419 4.761 4.340 0.003 0.000 0.264 120 Q C -0.776 175.199 176.000 -0.043 0.000 0.987 120 Q CA -0.391 55.386 55.803 -0.044 0.000 0.852 120 Q CB 0.913 29.602 28.738 -0.081 0.000 1.287 120 Q HN 0.105 nan 8.270 nan 0.000 0.448 121 K N 4.071 124.457 120.400 -0.023 0.000 2.312 121 K HA 0.318 4.640 4.320 0.003 0.000 0.287 121 K C -1.307 175.290 176.600 -0.005 0.000 1.062 121 K CA -0.125 56.160 56.287 -0.005 0.000 0.934 121 K CB 0.372 32.881 32.500 0.014 0.000 1.027 121 K HN 0.623 nan 8.250 nan 0.000 0.478 122 L N 3.531 124.756 121.223 0.003 0.000 2.357 122 L HA 0.397 4.738 4.340 0.003 0.000 0.273 122 L C 0.799 177.783 176.870 0.190 0.000 1.080 122 L CA -0.826 54.031 54.840 0.028 0.000 0.803 122 L CB 1.472 43.538 42.059 0.012 0.000 1.174 122 L HN 0.838 nan 8.230 nan 0.000 0.443 123 T N -2.935 111.869 114.554 0.417 0.000 2.788 123 T HA 0.039 4.391 4.350 0.003 0.000 0.287 123 T C 0.772 175.588 174.700 0.194 0.000 1.007 123 T CA -0.430 61.816 62.100 0.243 0.000 1.005 123 T CB 1.031 69.991 68.868 0.153 0.000 1.012 123 T HN 0.689 nan 8.240 nan 0.000 0.530 124 D N 0.046 120.528 120.400 0.137 0.000 2.133 124 D HA -0.185 4.457 4.640 0.003 0.000 0.195 124 D C 1.647 178.020 176.300 0.122 0.000 0.997 124 D CA 1.894 55.987 54.000 0.154 0.000 0.840 124 D CB -0.398 40.489 40.800 0.144 0.000 0.947 124 D HN 0.814 nan 8.370 nan 0.000 0.452 125 D N -1.701 118.732 120.400 0.054 0.000 2.117 125 D HA -0.166 4.476 4.640 0.003 0.000 0.197 125 D C 1.794 178.128 176.300 0.056 0.000 0.987 125 D CA 1.350 55.366 54.000 0.026 0.000 0.829 125 D CB -0.152 40.615 40.800 -0.054 0.000 0.961 125 D HN 0.430 nan 8.370 nan 0.000 0.460 126 H N -0.843 118.296 119.070 0.115 0.000 2.289 126 H HA -0.147 4.410 4.556 0.003 0.000 0.296 126 H C 2.317 177.722 175.328 0.128 0.000 1.091 126 H CA 2.070 58.196 56.048 0.129 0.000 1.274 126 H CB -0.241 29.580 29.762 0.098 0.000 1.364 126 H HN 0.199 nan 8.280 nan 0.000 0.490 127 V N -0.454 119.618 119.914 0.264 0.000 2.626 127 V HA -0.212 3.910 4.120 0.003 0.000 0.252 127 V C 1.724 177.970 176.094 0.253 0.000 1.067 127 V CA 1.535 63.974 62.300 0.231 0.000 1.081 127 V CB -0.352 31.605 31.823 0.223 0.000 0.686 127 V HN 0.422 nan 8.190 nan 0.000 0.468 128 Q N -0.542 119.338 119.800 0.133 0.000 2.050 128 Q HA -0.128 4.214 4.340 0.003 0.000 0.202 128 Q C 2.080 178.166 176.000 0.142 0.000 0.980 128 Q CA 2.196 58.000 55.803 0.001 0.000 0.840 128 Q CB -0.338 28.301 28.738 -0.164 0.000 0.898 128 Q HN 0.734 nan 8.270 nan 0.000 0.424 129 F N 0.594 120.367 119.950 -0.294 0.000 2.234 129 F HA -0.100 4.428 4.527 0.003 0.000 0.296 129 F C 1.614 177.322 175.800 -0.155 0.000 1.089 129 F CA 0.646 58.308 58.000 -0.563 0.000 1.343 129 F CB -0.062 38.589 39.000 -0.582 0.000 1.040 129 F HN -0.012 nan 8.300 nan 0.000 0.498 130 L N 0.293 121.461 121.223 -0.091 0.000 2.005 130 L HA -0.182 4.160 4.340 0.003 0.000 0.207 130 L C 2.445 179.233 176.870 -0.136 0.000 1.072 130 L CA 1.325 56.059 54.840 -0.176 0.000 0.744 130 L CB -1.412 40.628 42.059 -0.033 0.000 0.895 130 L HN 0.091 nan 8.230 nan 0.000 0.433 131 I N -1.597 118.987 120.570 0.023 0.000 2.315 131 I HA -0.309 3.863 4.170 0.003 0.000 0.248 131 I C 2.527 178.556 176.117 -0.146 0.000 1.117 131 I CA 1.137 62.468 61.300 0.051 0.000 1.404 131 I CB -1.351 36.841 38.000 0.319 0.000 1.071 131 I HN 0.283 nan 8.210 nan 0.000 0.419 132 Y N 2.239 122.359 120.300 -0.300 0.000 2.165 132 Y HA -0.286 4.266 4.550 0.003 0.000 0.286 132 Y C 2.700 178.353 175.900 -0.411 0.000 1.155 132 Y CA 1.959 59.682 58.100 -0.628 0.000 1.164 132 Y CB -0.293 37.942 38.460 -0.375 0.000 0.978 132 Y HN 0.239 nan 8.280 nan 0.000 0.513 133 Q N -0.157 119.403 119.800 -0.400 0.000 2.123 133 Q HA -0.112 4.230 4.340 0.003 0.000 0.199 133 Q C 2.321 178.109 176.000 -0.353 0.000 0.966 133 Q CA 1.688 57.241 55.803 -0.416 0.000 0.845 133 Q CB -0.091 28.389 28.738 -0.431 0.000 0.907 133 Q HN 0.572 nan 8.270 nan 0.000 0.439 134 I N 0.697 121.082 120.570 -0.307 0.000 2.127 134 I HA -0.325 3.846 4.170 0.003 0.000 0.241 134 I C 2.125 178.073 176.117 -0.281 0.000 1.075 134 I CA 1.304 62.454 61.300 -0.250 0.000 1.334 134 I CB -0.339 37.543 38.000 -0.196 0.000 1.040 134 I HN 0.199 nan 8.210 nan 0.000 0.405 135 L N 0.129 121.144 121.223 -0.347 0.000 2.131 135 L HA -0.198 4.144 4.340 0.003 0.000 0.210 135 L C 2.747 179.399 176.870 -0.364 0.000 1.092 135 L CA 1.199 55.833 54.840 -0.343 0.000 0.759 135 L CB -0.579 41.242 42.059 -0.396 0.000 0.903 135 L HN 0.216 nan 8.230 nan 0.000 0.435 136 R N 0.324 120.541 120.500 -0.472 0.000 2.062 136 R HA -0.122 4.220 4.340 0.003 0.000 0.231 136 R C 2.343 178.493 176.300 -0.251 0.000 1.136 136 R CA 1.490 57.378 56.100 -0.353 0.000 0.948 136 R CB -0.586 29.466 30.300 -0.414 0.000 0.845 136 R HN 0.341 nan 8.270 nan 0.000 0.430 137 G N 1.073 109.710 108.800 -0.273 0.000 2.442 137 G HA2 -0.264 3.698 3.960 0.003 0.000 0.219 137 G HA3 -0.264 3.698 3.960 0.003 0.000 0.219 137 G C 1.258 175.978 174.900 -0.301 0.000 1.141 137 G CA 0.624 45.464 45.100 -0.433 0.000 0.763 137 G HN 0.271 nan 8.290 nan 0.000 0.554 138 L N 0.574 121.637 121.223 -0.266 0.000 2.109 138 L HA 0.166 4.508 4.340 0.003 0.000 0.207 138 L C 2.643 179.303 176.870 -0.350 0.000 1.086 138 L CA 1.889 56.530 54.840 -0.332 0.000 0.760 138 L CB -0.503 41.341 42.059 -0.359 0.000 0.910 138 L HN 0.231 nan 8.230 nan 0.000 0.437 139 K N -1.583 118.692 120.400 -0.210 0.000 2.032 139 K HA -0.286 4.035 4.320 0.003 0.000 0.209 139 K C 2.309 178.892 176.600 -0.029 0.000 1.048 139 K CA 2.048 58.285 56.287 -0.084 0.000 0.927 139 K CB -0.468 32.008 32.500 -0.040 0.000 0.712 139 K HN 0.377 nan 8.250 nan 0.000 0.441 140 Y N 1.439 121.613 120.300 -0.211 0.000 2.114 140 Y HA -0.236 4.316 4.550 0.003 0.000 0.284 140 Y C 1.931 177.754 175.900 -0.127 0.000 1.143 140 Y CA 1.918 59.907 58.100 -0.186 0.000 1.135 140 Y CB -0.215 37.994 38.460 -0.419 0.000 0.980 140 Y HN 0.018 nan 8.280 nan 0.000 0.499 141 I N -0.100 120.495 120.570 0.041 0.000 2.113 141 I HA -0.460 3.712 4.170 0.003 0.000 0.242 141 I C 2.292 178.433 176.117 0.041 0.000 1.064 141 I CA 2.238 63.539 61.300 0.002 0.000 1.320 141 I CB -0.732 37.328 38.000 0.099 0.000 1.028 141 I HN 0.382 nan 8.210 nan 0.000 0.406 142 H N -0.365 118.699 119.070 -0.010 0.000 2.423 142 H HA -0.115 4.443 4.556 0.003 0.000 0.297 142 H C 2.455 177.766 175.328 -0.028 0.000 1.075 142 H CA 1.120 57.168 56.048 0.000 0.000 1.342 142 H CB 0.042 29.816 29.762 0.021 0.000 1.395 142 H HN 0.415 nan 8.280 nan 0.000 0.530 143 S N 0.482 116.211 115.700 0.048 0.000 2.481 143 S HA 0.030 4.501 4.470 0.003 0.000 0.231 143 S C 1.986 176.557 174.600 -0.049 0.000 0.996 143 S CA 0.451 58.645 58.200 -0.011 0.000 0.942 143 S CB 0.136 63.305 63.200 -0.052 0.000 0.768 143 S HN 0.390 nan 8.310 nan 0.000 0.520 144 A N 0.955 123.723 122.820 -0.087 0.000 2.278 144 A HA 0.298 4.620 4.320 0.003 0.000 0.212 144 A C 0.852 178.477 177.584 0.069 0.000 1.213 144 A CA 0.547 52.571 52.037 -0.023 0.000 0.840 144 A CB -0.666 18.265 19.000 -0.114 0.000 0.866 144 A HN 0.514 nan 8.150 nan 0.000 0.489 145 D N -1.275 119.159 120.400 0.057 0.000 2.800 145 D HA -0.148 4.494 4.640 0.003 0.000 0.232 145 D C -0.426 175.926 176.300 0.087 0.000 1.137 145 D CA 0.846 54.883 54.000 0.062 0.000 0.718 145 D CB -1.779 39.049 40.800 0.046 0.000 1.084 145 D HN 0.525 nan 8.370 nan 0.000 0.432 146 I N 0.432 121.063 120.570 0.102 0.000 2.493 146 I HA 0.429 4.601 4.170 0.003 0.000 0.298 146 I C 0.776 177.014 176.117 0.201 0.000 0.998 146 I CA -1.084 60.286 61.300 0.116 0.000 1.137 146 I CB 1.698 39.708 38.000 0.017 0.000 1.310 146 I HN -0.088 nan 8.210 nan 0.000 0.445 147 I N 4.128 124.813 120.570 0.191 0.000 2.354 147 I HA 0.189 4.360 4.170 0.003 0.000 0.292 147 I C 0.953 177.252 176.117 0.304 0.000 0.989 147 I CA -0.376 61.073 61.300 0.249 0.000 1.188 147 I CB 1.585 39.683 38.000 0.164 0.000 1.342 147 I HN 0.693 nan 8.210 nan 0.000 0.457 148 H N 5.880 125.119 119.070 0.282 0.000 2.270 148 H HA -0.146 4.412 4.556 0.003 0.000 0.299 148 H C 1.751 177.167 175.328 0.147 0.000 1.077 148 H CA 2.432 58.633 56.048 0.256 0.000 1.294 148 H CB 0.272 30.131 29.762 0.161 0.000 1.371 148 H HN 0.664 nan 8.280 nan 0.000 0.491 149 R N -0.895 119.825 120.500 0.367 0.000 3.584 149 R HA -0.170 4.172 4.340 0.003 0.000 0.488 149 R C -0.899 175.521 176.300 0.200 0.000 0.869 149 R CA 1.314 57.535 56.100 0.202 0.000 1.325 149 R CB -1.872 28.504 30.300 0.126 0.000 2.015 149 R HN 0.524 nan 8.270 nan 0.000 0.489 150 D N -0.116 120.509 120.400 0.376 0.000 2.914 150 D HA 0.250 4.892 4.640 0.003 0.000 0.349 150 D C -0.616 175.695 176.300 0.018 0.000 1.540 150 D CA -0.280 53.848 54.000 0.213 0.000 0.778 150 D CB 0.319 41.224 40.800 0.174 0.000 1.213 150 D HN 0.274 nan 8.370 nan 0.000 0.451 151 L N 1.749 122.860 121.223 -0.186 0.000 2.455 151 L HA 0.288 4.630 4.340 0.003 0.000 0.272 151 L C 0.577 177.313 176.870 -0.223 0.000 1.174 151 L CA 0.507 55.114 54.840 -0.390 0.000 0.869 151 L CB 0.445 42.302 42.059 -0.336 0.000 1.130 151 L HN 0.117 nan 8.230 nan 0.000 0.474 152 K N 1.998 122.199 120.400 -0.332 0.000 2.642 152 K HA 0.383 4.705 4.320 0.003 0.000 0.290 152 K C -2.839 173.475 176.600 -0.476 0.000 1.006 152 K CA -1.500 54.446 56.287 -0.569 0.000 0.869 152 K CB 1.241 33.512 32.500 -0.382 0.000 1.499 152 K HN -0.074 nan 8.250 nan 0.000 0.403 153 P HA -0.222 nan 4.420 nan 0.000 0.216 153 P C 1.198 178.389 177.300 -0.182 0.000 1.150 153 P CA 1.938 64.864 63.100 -0.289 0.000 0.837 153 P CB 0.079 31.655 31.700 -0.206 0.000 0.786 154 S N -1.843 113.763 115.700 -0.157 0.000 2.481 154 S HA -0.057 4.415 4.470 0.003 0.000 0.231 154 S C 1.379 175.917 174.600 -0.104 0.000 0.996 154 S CA 0.793 58.933 58.200 -0.100 0.000 0.942 154 S CB -1.318 61.840 63.200 -0.070 0.000 0.768 154 S HN 0.224 nan 8.310 nan 0.000 0.520 155 N N 0.669 119.286 118.700 -0.138 0.000 2.322 155 N HA 0.348 5.090 4.740 0.003 0.000 0.216 155 N C -1.140 174.283 175.510 -0.146 0.000 1.144 155 N CA -0.065 52.908 53.050 -0.129 0.000 0.830 155 N CB 0.159 38.569 38.487 -0.128 0.000 1.034 155 N HN 0.358 nan 8.380 nan 0.000 0.484 156 L N 0.974 122.114 121.223 -0.138 0.000 2.406 156 L HA 0.551 4.892 4.340 0.003 0.000 0.270 156 L C -0.535 176.278 176.870 -0.095 0.000 0.982 156 L CA -0.777 53.986 54.840 -0.130 0.000 0.843 156 L CB 1.699 43.665 42.059 -0.155 0.000 1.225 156 L HN -0.079 nan 8.230 nan 0.000 0.412 157 A N 3.706 126.480 122.820 -0.075 0.000 2.327 157 A HA 0.842 5.164 4.320 0.003 0.000 0.283 157 A C -0.426 177.124 177.584 -0.057 0.000 1.127 157 A CA -0.381 51.624 52.037 -0.053 0.000 0.810 157 A CB 1.003 19.983 19.000 -0.032 0.000 1.066 157 A HN 0.419 nan 8.150 nan 0.000 0.492 158 V N 3.550 123.438 119.914 -0.043 0.000 2.668 158 V HA 0.343 4.465 4.120 0.003 0.000 0.304 158 V C -0.458 175.627 176.094 -0.015 0.000 1.071 158 V CA -0.988 61.289 62.300 -0.038 0.000 0.894 158 V CB 1.662 33.461 31.823 -0.041 0.000 1.008 158 V HN 1.121 nan 8.190 nan 0.000 0.425 159 N N 2.948 121.647 118.700 -0.001 0.000 2.717 159 N HA 0.276 5.017 4.740 0.003 0.000 0.314 159 N C 0.926 176.456 175.510 0.032 0.000 1.324 159 N CA -0.231 52.826 53.050 0.012 0.000 0.902 159 N CB 0.339 38.829 38.487 0.005 0.000 1.126 159 N HN 0.720 nan 8.380 nan 0.000 0.579 160 E N -1.634 118.587 120.200 0.035 0.000 2.274 160 E HA -0.103 4.249 4.350 0.003 0.000 0.194 160 E C -0.319 176.322 176.600 0.068 0.000 0.996 160 E CA 1.023 57.449 56.400 0.043 0.000 0.840 160 E CB -0.304 29.416 29.700 0.033 0.000 0.772 160 E HN 0.461 nan 8.360 nan 0.000 0.491 161 D N 0.148 120.599 120.400 0.085 0.000 2.325 161 D HA 0.082 4.724 4.640 0.003 0.000 0.225 161 D C -0.148 176.284 176.300 0.219 0.000 1.096 161 D CA -0.058 54.017 54.000 0.125 0.000 0.844 161 D CB 0.022 40.889 40.800 0.112 0.000 0.925 161 D HN 0.161 nan 8.370 nan 0.000 0.513 162 C N 1.795 121.201 119.300 0.177 0.000 4.365 162 C HA -0.188 4.274 4.460 0.003 0.000 0.299 162 C C 0.474 175.576 174.990 0.186 0.000 1.409 162 C CA 0.136 59.272 59.018 0.197 0.000 2.007 162 C CB -2.125 25.768 27.740 0.256 0.000 1.264 162 C HN 0.312 nan 8.230 nan 0.000 0.777 163 E N -0.458 119.808 120.200 0.110 0.000 2.266 163 E HA 0.618 4.969 4.350 0.003 0.000 0.277 163 E C -0.092 176.449 176.600 -0.097 0.000 1.018 163 E CA -0.324 56.069 56.400 -0.012 0.000 0.840 163 E CB 1.374 31.106 29.700 0.053 0.000 1.082 163 E HN 0.559 nan 8.360 nan 0.000 0.395 164 L N 2.335 123.453 121.223 -0.175 0.000 2.381 164 L HA 0.516 4.858 4.340 0.003 0.000 0.268 164 L C -1.365 175.436 176.870 -0.115 0.000 0.997 164 L CA -0.584 54.164 54.840 -0.154 0.000 0.818 164 L CB 1.271 43.199 42.059 -0.218 0.000 1.310 164 L HN 0.387 nan 8.230 nan 0.000 0.416 165 K N 5.043 125.394 120.400 -0.082 0.000 2.378 165 K HA 0.531 4.853 4.320 0.003 0.000 0.252 165 K C -1.174 175.390 176.600 -0.059 0.000 0.931 165 K CA -0.601 55.656 56.287 -0.049 0.000 0.794 165 K CB 2.433 34.924 32.500 -0.015 0.000 1.181 165 K HN 0.517 nan 8.250 nan 0.000 0.425 166 I N 4.205 124.748 120.570 -0.046 0.000 2.396 166 I HA 0.053 4.224 4.170 0.003 0.000 0.289 166 I C -0.378 175.699 176.117 -0.066 0.000 1.056 166 I CA -0.494 60.764 61.300 -0.071 0.000 1.365 166 I CB 0.290 38.267 38.000 -0.039 0.000 1.407 166 I HN 0.220 nan 8.210 nan 0.000 0.509 167 L N 5.645 126.800 121.223 -0.113 0.000 2.387 167 L HA 0.733 5.075 4.340 0.003 0.000 0.266 167 L C 0.620 177.315 176.870 -0.292 0.000 1.059 167 L CA 0.965 55.713 54.840 -0.154 0.000 0.801 167 L CB 1.037 43.036 42.059 -0.100 0.000 1.223 167 L HN 0.892 nan 8.230 nan 0.000 0.456 168 D N -0.060 120.071 120.400 -0.448 0.000 2.301 168 D HA -0.098 4.544 4.640 0.003 0.000 0.259 168 D C 0.401 176.379 176.300 -0.537 0.000 0.431 168 D CA 0.113 53.793 54.000 -0.533 0.000 1.303 168 D CB -1.317 nan 40.800 nan 0.000 1.842 168 D HN 0.442 nan 8.370 nan 0.000 0.707 186 R N 0.352 120.779 120.500 -0.121 0.000 2.472 186 R HA 0.135 4.477 4.340 0.003 0.000 0.279 186 R C 0.566 176.968 176.300 0.170 0.000 0.953 186 R CA -0.218 55.908 56.100 0.042 0.000 1.088 186 R CB 0.020 30.350 30.300 0.050 0.000 1.197 186 R HN 0.491 nan 8.270 nan 0.000 0.536 187 W N 0.572 121.829 121.300 -0.072 0.000 2.465 187 W HA 0.023 4.685 4.660 0.003 0.000 0.268 187 W C 0.511 176.803 176.519 -0.379 0.000 1.242 187 W CA 0.478 57.640 57.345 -0.306 0.000 1.248 187 W CB -0.396 28.702 29.460 -0.603 0.000 1.118 187 W HN 0.171 nan 8.180 nan 0.000 0.587 188 Y N -0.970 119.558 120.300 0.380 0.000 2.507 188 Y HA 0.296 4.847 4.550 0.003 0.000 0.254 188 Y C 1.112 177.228 175.900 0.359 0.000 1.171 188 Y CA -0.499 57.801 58.100 0.333 0.000 1.238 188 Y CB -0.223 38.356 38.460 0.199 0.000 1.148 188 Y HN -0.426 nan 8.280 nan 0.000 0.525 189 R N 1.658 122.363 120.500 0.341 0.000 2.340 189 R HA 0.513 4.855 4.340 0.003 0.000 0.300 189 R C 0.219 176.508 176.300 -0.019 0.000 1.069 189 R CA -0.407 55.793 56.100 0.167 0.000 0.984 189 R CB 0.868 31.195 30.300 0.046 0.000 1.003 189 R HN 0.203 nan 8.270 nan 0.000 0.459 190 A N 5.894 128.585 122.820 -0.215 0.000 2.565 190 A HA 0.070 4.391 4.320 0.003 0.000 0.237 190 A C -1.257 175.934 177.584 -0.655 0.000 1.053 190 A CA -0.964 50.585 52.037 -0.812 0.000 0.755 190 A CB 0.037 18.791 19.000 -0.410 0.000 0.980 190 A HN 0.572 nan 8.150 nan 0.000 0.506 191 P HA -0.220 nan 4.420 nan 0.000 0.219 191 P C 1.067 178.210 177.300 -0.261 0.000 1.146 191 P CA 1.577 64.376 63.100 -0.501 0.000 0.808 191 P CB 0.105 31.474 31.700 -0.551 0.000 0.779 192 E N 0.634 120.656 120.200 -0.296 0.000 2.152 192 E HA -0.114 4.238 4.350 0.003 0.000 0.192 192 E C 2.087 178.753 176.600 0.110 0.000 0.983 192 E CA 0.821 57.183 56.400 -0.063 0.000 0.818 192 E CB -1.105 28.405 29.700 -0.316 0.000 0.758 192 E HN 0.293 nan 8.360 nan 0.000 0.467 193 I N 0.611 121.073 120.570 -0.180 0.000 2.202 193 I HA -0.222 3.950 4.170 0.003 0.000 0.242 193 I C 2.789 178.895 176.117 -0.018 0.000 1.091 193 I CA 1.181 62.296 61.300 -0.309 0.000 1.368 193 I CB -0.297 37.415 38.000 -0.480 0.000 1.058 193 I HN 0.053 nan 8.210 nan 0.000 0.410 194 M N 0.162 119.749 119.600 -0.022 0.000 2.346 194 M HA -0.142 4.340 4.480 0.003 0.000 0.263 194 M C 1.528 177.976 176.300 0.248 0.000 1.064 194 M CA 1.650 57.013 55.300 0.105 0.000 1.083 194 M CB -0.041 32.460 32.600 -0.164 0.000 1.399 194 M HN 0.173 nan 8.290 nan 0.000 0.435 195 L N -0.873 120.463 121.223 0.189 0.000 2.700 195 L HA 0.171 4.513 4.340 0.003 0.000 0.234 195 L C 0.624 177.616 176.870 0.203 0.000 1.156 195 L CA -0.375 54.595 54.840 0.217 0.000 0.946 195 L CB -0.270 41.946 42.059 0.262 0.000 1.216 195 L HN 0.250 nan 8.230 nan 0.000 0.493 196 N N 0.226 119.071 118.700 0.241 0.000 2.699 196 N HA -0.283 4.459 4.740 0.003 0.000 0.256 196 N C 0.801 176.442 175.510 0.217 0.000 0.993 196 N CA 0.351 53.553 53.050 0.254 0.000 0.759 196 N CB -0.756 37.798 38.487 0.113 0.000 0.906 196 N HN 0.534 nan 8.380 nan 0.000 0.541 197 W N 0.212 121.587 121.300 0.125 0.000 2.402 197 W HA -0.004 4.657 4.660 0.002 0.000 0.286 197 W C 0.995 177.281 176.519 -0.388 0.000 1.221 197 W CA 1.456 58.760 57.345 -0.068 0.000 1.257 197 W CB -0.105 29.357 29.460 0.004 0.000 1.120 197 W HN 0.452 nan 8.180 nan 0.000 0.551 198 M N -2.467 116.875 119.600 -0.431 0.000 7.319 198 M HA -0.287 4.194 4.480 0.003 0.000 0.128 198 M C 0.115 175.768 176.300 -1.077 0.000 0.480 198 M CA 1.567 56.356 55.300 -0.853 0.000 1.311 198 M CB -1.456 30.866 32.600 -0.464 0.000 0.421 198 M HN 0.462 nan 8.290 nan 0.000 0.431 199 H N -1.664 117.148 119.070 -0.429 0.000 1.828 199 H HA -0.078 4.480 4.556 0.003 0.000 0.319 199 H C -1.162 174.027 175.328 -0.233 0.000 0.826 199 H CA 0.896 56.790 56.048 -0.258 0.000 1.059 199 H CB -1.860 27.846 29.762 -0.093 0.000 1.545 199 H HN 0.399 nan 8.280 nan 0.000 0.285 200 Y N 1.369 121.703 120.300 0.058 0.000 2.497 200 Y HA 0.037 4.588 4.550 0.003 0.000 0.334 200 Y C 1.454 177.360 175.900 0.011 0.000 1.199 200 Y CA -0.517 57.586 58.100 0.004 0.000 1.425 200 Y CB 0.404 38.867 38.460 0.005 0.000 1.291 200 Y HN 0.752 nan 8.280 nan 0.000 0.562 201 N N 2.000 120.779 118.700 0.131 0.000 2.476 201 N HA 0.079 4.821 4.740 0.003 0.000 0.276 201 N C 0.227 175.745 175.510 0.014 0.000 1.204 201 N CA -0.533 52.550 53.050 0.054 0.000 0.974 201 N CB 0.874 39.371 38.487 0.018 0.000 1.204 201 N HN 0.746 nan 8.380 nan 0.000 0.543 202 Q N -0.565 119.174 119.800 -0.102 0.000 2.268 202 Q HA -0.152 4.189 4.340 0.003 0.000 0.210 202 Q C 1.300 177.225 176.000 -0.125 0.000 0.988 202 Q CA 2.260 57.876 55.803 -0.313 0.000 0.883 202 Q CB -0.553 27.708 28.738 -0.795 0.000 0.911 202 Q HN 0.877 nan 8.270 nan 0.000 0.430 203 T N -1.496 113.049 114.554 -0.014 0.000 3.155 203 T HA -0.004 4.347 4.350 0.003 0.000 0.264 203 T C 1.810 176.593 174.700 0.138 0.000 1.160 203 T CA 0.729 62.884 62.100 0.092 0.000 1.075 203 T CB -0.524 68.395 68.868 0.084 0.000 0.921 203 T HN 0.290 nan 8.240 nan 0.000 0.533 204 V N -0.434 119.542 119.914 0.102 0.000 2.515 204 V HA -0.110 4.012 4.120 0.003 0.000 0.250 204 V C 2.073 178.288 176.094 0.202 0.000 1.058 204 V CA 1.661 64.026 62.300 0.109 0.000 1.064 204 V CB -0.638 31.189 31.823 0.007 0.000 0.675 204 V HN 0.243 nan 8.190 nan 0.000 0.461 205 D N 0.653 121.183 120.400 0.215 0.000 2.144 205 D HA -0.050 4.592 4.640 0.003 0.000 0.200 205 D C 2.271 178.688 176.300 0.196 0.000 0.978 205 D CA 1.369 55.502 54.000 0.222 0.000 0.833 205 D CB -0.092 40.894 40.800 0.311 0.000 0.961 205 D HN 0.404 nan 8.370 nan 0.000 0.470 206 I N 0.687 121.390 120.570 0.221 0.000 2.163 206 I HA -0.257 3.915 4.170 0.003 0.000 0.243 206 I C 2.449 178.672 176.117 0.178 0.000 1.085 206 I CA 0.872 62.274 61.300 0.171 0.000 1.347 206 I CB -1.156 36.945 38.000 0.169 0.000 1.044 206 I HN 0.298 nan 8.210 nan 0.000 0.408 207 W N 2.215 123.560 121.300 0.075 0.000 2.302 207 W HA -0.315 4.346 4.660 0.003 0.000 0.320 207 W C 2.654 179.247 176.519 0.124 0.000 1.241 207 W CA 2.325 59.726 57.345 0.094 0.000 1.264 207 W CB -0.421 29.082 29.460 0.071 0.000 1.154 207 W HN 0.130 nan 8.180 nan 0.000 0.483 208 S N 0.640 116.536 115.700 0.327 0.000 2.359 208 S HA -0.223 4.248 4.470 0.003 0.000 0.223 208 S C 1.816 176.466 174.600 0.082 0.000 1.039 208 S CA 2.017 60.363 58.200 0.243 0.000 1.042 208 S CB -0.919 62.396 63.200 0.192 0.000 0.915 208 S HN 0.159 nan 8.310 nan 0.000 0.439 209 V N 1.652 121.583 119.914 0.028 0.000 2.332 209 V HA -0.176 3.946 4.120 0.003 0.000 0.248 209 V C 2.608 178.669 176.094 -0.055 0.000 1.055 209 V CA 1.936 64.221 62.300 -0.024 0.000 1.038 209 V CB -1.553 30.258 31.823 -0.020 0.000 0.651 209 V HN 0.604 nan 8.190 nan 0.000 0.450 210 G N -1.111 107.622 108.800 -0.111 0.000 2.418 210 G HA2 -0.271 3.691 3.960 0.003 0.000 0.217 210 G HA3 -0.271 3.691 3.960 0.003 0.000 0.217 210 G C 1.726 176.490 174.900 -0.227 0.000 1.158 210 G CA 1.342 46.316 45.100 -0.210 0.000 0.771 210 G HN 0.549 nan 8.290 nan 0.000 0.545 211 C N 0.257 119.443 119.300 -0.190 0.000 2.429 211 C HA 0.067 4.529 4.460 0.003 0.000 0.277 211 C C 2.821 177.849 174.990 0.064 0.000 1.262 211 C CA 0.394 59.371 59.018 -0.069 0.000 1.733 211 C CB -0.980 26.851 27.740 0.152 0.000 2.010 211 C HN 0.465 nan 8.230 nan 0.000 0.483 212 I N 0.270 120.903 120.570 0.105 0.000 2.202 212 I HA -0.257 3.914 4.170 0.003 0.000 0.242 212 I C 2.688 178.803 176.117 -0.004 0.000 1.091 212 I CA 1.610 62.944 61.300 0.056 0.000 1.368 212 I CB -0.419 37.549 38.000 -0.054 0.000 1.058 212 I HN 0.369 nan 8.210 nan 0.000 0.410 213 M N 0.607 120.179 119.600 -0.047 0.000 2.086 213 M HA -0.202 4.280 4.480 0.003 0.000 0.261 213 M C 2.464 178.693 176.300 -0.119 0.000 1.067 213 M CA 2.120 57.381 55.300 -0.065 0.000 1.116 213 M CB -0.142 32.405 32.600 -0.088 0.000 1.348 213 M HN 0.264 nan 8.290 nan 0.000 0.407 214 A N 0.149 122.857 122.820 -0.188 0.000 1.917 214 A HA -0.280 4.041 4.320 0.003 0.000 0.219 214 A C 1.924 179.489 177.584 -0.033 0.000 1.182 214 A CA 2.268 54.196 52.037 -0.182 0.000 0.633 214 A CB -0.985 17.920 19.000 -0.157 0.000 0.819 214 A HN 0.751 nan 8.150 nan 0.000 0.448 215 E N -0.144 120.044 120.200 -0.020 0.000 2.107 215 E HA -0.108 4.244 4.350 0.003 0.000 0.191 215 E C 1.891 178.502 176.600 0.018 0.000 0.982 215 E CA 0.799 57.208 56.400 0.014 0.000 0.809 215 E CB -0.208 29.540 29.700 0.080 0.000 0.756 215 E HN 0.641 nan 8.360 nan 0.000 0.459 216 L N 0.562 121.793 121.223 0.014 0.000 2.083 216 L HA -0.190 4.151 4.340 0.003 0.000 0.209 216 L C 2.559 179.448 176.870 0.032 0.000 1.083 216 L CA 0.890 55.744 54.840 0.023 0.000 0.752 216 L CB -0.483 41.596 42.059 0.033 0.000 0.899 216 L HN 0.278 nan 8.230 nan 0.000 0.433 217 L N -0.421 120.814 121.223 0.021 0.000 2.056 217 L HA -0.150 4.192 4.340 0.003 0.000 0.207 217 L C 2.672 179.573 176.870 0.052 0.000 1.078 217 L CA 1.906 56.766 54.840 0.034 0.000 0.749 217 L CB -0.624 41.430 42.059 -0.010 0.000 0.901 217 L HN 0.446 nan 8.230 nan 0.000 0.433 218 T N -5.024 109.560 114.554 0.049 0.000 3.015 218 T HA 0.243 4.595 4.350 0.003 0.000 0.250 218 T C 1.522 176.223 174.700 0.001 0.000 1.057 218 T CA 0.536 62.653 62.100 0.028 0.000 1.066 218 T CB 0.780 69.654 68.868 0.010 0.000 0.959 218 T HN 0.410 nan 8.240 nan 0.000 0.488 219 G N 1.727 110.530 108.800 0.004 0.000 2.179 219 G HA2 -0.241 3.720 3.960 0.003 0.000 0.260 219 G HA3 -0.241 3.720 3.960 0.003 0.000 0.260 219 G C 0.115 175.007 174.900 -0.013 0.000 0.977 219 G CA 0.062 45.161 45.100 -0.001 0.000 0.641 219 G HN 0.731 nan 8.290 nan 0.000 0.533 220 R N 0.308 120.787 120.500 -0.035 0.000 2.670 220 R HA 0.555 4.897 4.340 0.003 0.000 0.289 220 R C -0.174 176.066 176.300 -0.101 0.000 0.965 220 R CA -0.458 55.598 56.100 -0.073 0.000 0.899 220 R CB 1.159 31.396 30.300 -0.105 0.000 1.173 220 R HN 0.121 nan 8.270 nan 0.000 0.456 221 T N 3.185 117.653 114.554 -0.144 0.000 2.871 221 T HA -0.033 4.319 4.350 0.003 0.000 0.296 221 T C 1.541 176.044 174.700 -0.328 0.000 0.998 221 T CA 0.069 62.032 62.100 -0.229 0.000 1.162 221 T CB 0.506 69.082 68.868 -0.486 0.000 0.947 221 T HN 0.415 nan 8.240 nan 0.000 0.536 222 L N 2.293 123.295 121.223 -0.368 0.000 2.005 222 L HA 0.097 4.439 4.340 0.003 0.000 0.207 222 L C 0.468 176.917 176.870 -0.702 0.000 1.072 222 L CA 1.667 56.146 54.840 -0.602 0.000 0.744 222 L CB 0.043 41.604 42.059 -0.829 0.000 0.895 222 L HN 0.668 nan 8.230 nan 0.000 0.433 223 F N 0.504 120.287 119.950 -0.279 0.000 2.471 223 F HA 0.285 4.814 4.527 0.003 0.000 0.318 223 F C -2.012 173.464 175.800 -0.539 0.000 1.308 223 F CA -1.784 56.056 58.000 -0.268 0.000 1.162 223 F CB 0.515 39.463 39.000 -0.087 0.000 1.383 223 F HN 0.004 nan 8.300 nan 0.000 0.552 224 P HA 0.102 nan 4.420 nan 0.000 0.237 224 P C 0.584 177.602 177.300 -0.470 0.000 1.788 224 P CA 0.269 62.597 63.100 -1.288 0.000 1.061 224 P CB 0.251 31.263 31.700 -1.147 0.000 1.967 225 G N 1.738 110.475 108.800 -0.105 0.000 2.491 225 G HA2 0.163 4.125 3.960 0.003 0.000 0.238 225 G HA3 0.163 4.125 3.960 0.003 0.000 0.238 225 G C 1.207 176.272 174.900 0.275 0.000 1.277 225 G CA -0.063 45.111 45.100 0.122 0.000 0.851 225 G HN 0.369 nan 8.290 nan 0.000 0.573 226 T N -1.786 112.868 114.554 0.167 0.000 3.014 226 T HA 0.124 4.475 4.350 0.003 0.000 0.263 226 T C 0.579 175.366 174.700 0.146 0.000 1.078 226 T CA 1.198 63.398 62.100 0.168 0.000 1.135 226 T CB -0.091 68.839 68.868 0.104 0.000 0.895 226 T HN 0.699 nan 8.240 nan 0.000 0.480 227 D N -1.510 118.965 120.400 0.126 0.000 2.825 227 D HA 0.176 4.818 4.640 0.003 0.000 0.327 227 D C 0.844 177.214 176.300 0.116 0.000 1.277 227 D CA -0.831 53.239 54.000 0.117 0.000 0.950 227 D CB -0.001 40.858 40.800 0.097 0.000 1.438 227 D HN -0.077 nan 8.370 nan 0.000 0.526 228 H N -0.314 118.777 119.070 0.036 0.000 2.265 228 H HA -0.103 4.455 4.556 0.003 0.000 0.295 228 H C 1.635 176.972 175.328 0.016 0.000 1.084 228 H CA 1.896 57.958 56.048 0.022 0.000 1.261 228 H CB 0.147 29.912 29.762 0.005 0.000 1.360 228 H HN 0.299 nan 8.280 nan 0.000 0.487 229 I N 1.016 121.651 120.570 0.107 0.000 2.226 229 I HA -0.219 3.953 4.170 0.003 0.000 0.245 229 I C 2.392 178.512 176.117 0.005 0.000 1.100 229 I CA 1.333 62.661 61.300 0.046 0.000 1.374 229 I CB -1.200 36.844 38.000 0.074 0.000 1.057 229 I HN 0.280 nan 8.210 nan 0.000 0.413 230 D N 0.577 120.993 120.400 0.027 0.000 2.116 230 D HA -0.273 4.369 4.640 0.003 0.000 0.193 230 D C 2.141 178.440 176.300 -0.002 0.000 0.998 230 D CA 1.523 55.537 54.000 0.024 0.000 0.836 230 D CB 0.037 40.866 40.800 0.049 0.000 0.951 230 D HN 0.131 nan 8.370 nan 0.000 0.449 231 Q N -0.457 119.335 119.800 -0.013 0.000 2.062 231 Q HA -0.162 4.180 4.340 0.003 0.000 0.209 231 Q C 1.996 177.917 176.000 -0.132 0.000 0.996 231 Q CA 1.365 57.140 55.803 -0.047 0.000 0.859 231 Q CB -0.644 28.057 28.738 -0.062 0.000 0.920 231 Q HN 0.289 nan 8.270 nan 0.000 0.415 232 L N 0.480 121.610 121.223 -0.156 0.000 2.046 232 L HA -0.118 4.224 4.340 0.003 0.000 0.208 232 L C 2.130 178.949 176.870 -0.086 0.000 1.077 232 L CA 1.763 56.514 54.840 -0.150 0.000 0.747 232 L CB -0.988 41.001 42.059 -0.118 0.000 0.896 232 L HN 0.243 nan 8.230 nan 0.000 0.432 233 K N -0.517 119.864 120.400 -0.033 0.000 2.001 233 K HA -0.198 4.123 4.320 0.003 0.000 0.214 233 K C 2.035 178.628 176.600 -0.010 0.000 1.050 233 K CA 1.532 57.819 56.287 0.000 0.000 0.934 233 K CB -0.393 32.119 32.500 0.020 0.000 0.718 233 K HN 0.246 nan 8.250 nan 0.000 0.443 234 L N 0.674 121.889 121.223 -0.013 0.000 2.131 234 L HA -0.194 4.148 4.340 0.003 0.000 0.210 234 L C 2.341 179.209 176.870 -0.004 0.000 1.092 234 L CA 0.953 55.821 54.840 0.046 0.000 0.759 234 L CB -0.464 41.669 42.059 0.123 0.000 0.903 234 L HN 0.224 nan 8.230 nan 0.000 0.435 235 I N -0.227 120.176 120.570 -0.277 0.000 2.202 235 I HA -0.282 3.890 4.170 0.003 0.000 0.242 235 I C 2.415 178.483 176.117 -0.081 0.000 1.091 235 I CA 1.257 62.246 61.300 -0.518 0.000 1.368 235 I CB -0.196 37.478 38.000 -0.542 0.000 1.058 235 I HN 0.183 nan 8.210 nan 0.000 0.410 236 L N 0.166 121.363 121.223 -0.043 0.000 2.127 236 L HA -0.211 4.131 4.340 0.003 0.000 0.211 236 L C 2.695 179.602 176.870 0.061 0.000 1.089 236 L CA 1.342 56.197 54.840 0.025 0.000 0.757 236 L CB -0.618 41.451 42.059 0.015 0.000 0.899 236 L HN 0.212 nan 8.230 nan 0.000 0.434 237 R N -0.387 120.150 120.500 0.062 0.000 2.075 237 R HA -0.156 4.186 4.340 0.003 0.000 0.232 237 R C 2.211 178.573 176.300 0.103 0.000 1.126 237 R CA 1.109 57.251 56.100 0.069 0.000 0.963 237 R CB -0.349 29.981 30.300 0.050 0.000 0.858 237 R HN 0.181 nan 8.270 nan 0.000 0.435 238 L N 0.525 121.853 121.223 0.174 0.000 1.988 238 L HA -0.115 4.226 4.340 0.003 0.000 0.207 238 L C 1.977 179.004 176.870 0.261 0.000 1.071 238 L CA 1.594 56.552 54.840 0.197 0.000 0.744 238 L CB -0.108 42.143 42.059 0.321 0.000 0.893 238 L HN 0.088 nan 8.230 nan 0.000 0.433 239 V N -2.781 117.315 119.914 0.304 0.000 3.650 239 V HA 0.575 4.697 4.120 0.003 0.000 0.271 239 V C 0.942 177.165 176.094 0.215 0.000 1.281 239 V CA 0.099 62.610 62.300 0.352 0.000 1.120 239 V CB -1.105 30.964 31.823 0.410 0.000 0.856 239 V HN 0.670 nan 8.190 nan 0.000 0.443 240 G N 1.150 110.042 108.800 0.153 0.000 2.730 240 G HA2 -0.030 3.932 3.960 0.003 0.000 0.686 240 G HA3 -0.030 3.932 3.960 0.003 0.000 0.686 240 G C -0.196 174.747 174.900 0.073 0.000 1.343 240 G CA -0.220 44.939 45.100 0.098 0.000 0.826 240 G HN 1.429 nan 8.290 nan 0.000 0.582 241 T N 0.009 114.591 114.554 0.046 0.000 2.918 241 T HA 0.573 4.924 4.350 0.003 0.000 0.302 241 T C -1.819 172.904 174.700 0.039 0.000 1.045 241 T CA -0.606 61.512 62.100 0.030 0.000 1.114 241 T CB 1.103 69.972 68.868 0.003 0.000 0.965 241 T HN 0.568 nan 8.240 nan 0.000 0.540 242 P HA 0.215 nan 4.420 nan 0.000 0.263 242 P C 0.589 177.914 177.300 0.041 0.000 1.175 242 P CA 0.138 63.268 63.100 0.049 0.000 0.761 242 P CB -0.011 31.729 31.700 0.066 0.000 0.794 243 G N 1.694 110.519 108.800 0.041 0.000 2.539 243 G HA2 0.343 4.305 3.960 0.003 0.000 0.258 243 G HA3 0.343 4.305 3.960 0.003 0.000 0.258 243 G C 1.194 176.115 174.900 0.036 0.000 1.202 243 G CA -0.015 45.105 45.100 0.034 0.000 0.851 243 G HN 0.518 nan 8.290 nan 0.000 0.556 244 A N 0.536 123.374 122.820 0.030 0.000 1.958 244 A HA -0.150 4.172 4.320 0.003 0.000 0.221 244 A C 2.143 179.749 177.584 0.036 0.000 1.178 244 A CA 2.354 54.409 52.037 0.030 0.000 0.642 244 A CB -0.381 18.634 19.000 0.024 0.000 0.816 244 A HN 0.633 nan 8.150 nan 0.000 0.453 245 E N -0.744 119.477 120.200 0.034 0.000 2.106 245 E HA -0.124 4.228 4.350 0.003 0.000 0.192 245 E C 1.764 178.392 176.600 0.046 0.000 0.984 245 E CA 1.044 57.465 56.400 0.036 0.000 0.806 245 E CB -0.282 29.435 29.700 0.029 0.000 0.750 245 E HN 0.483 nan 8.360 nan 0.000 0.458 246 L N -0.227 121.026 121.223 0.050 0.000 2.095 246 L HA 0.044 4.385 4.340 0.003 0.000 0.204 246 L C 1.963 178.891 176.870 0.097 0.000 1.080 246 L CA 1.345 56.224 54.840 0.065 0.000 0.759 246 L CB -0.513 41.578 42.059 0.054 0.000 0.914 246 L HN 0.180 nan 8.230 nan 0.000 0.439 247 L N -0.462 120.810 121.223 0.082 0.000 2.079 247 L HA -0.245 4.096 4.340 0.003 0.000 0.210 247 L C 2.425 179.342 176.870 0.079 0.000 1.081 247 L CA 1.360 56.251 54.840 0.085 0.000 0.752 247 L CB -0.728 41.367 42.059 0.059 0.000 0.896 247 L HN 0.214 nan 8.230 nan 0.000 0.433 248 K N 0.262 120.701 120.400 0.065 0.000 2.293 248 K HA -0.216 4.106 4.320 0.003 0.000 0.204 248 K C 1.680 178.325 176.600 0.075 0.000 1.045 248 K CA 1.330 57.653 56.287 0.059 0.000 0.933 248 K CB -0.087 32.442 32.500 0.049 0.000 0.736 248 K HN 0.327 nan 8.250 nan 0.000 0.463 249 K N 0.135 120.601 120.400 0.110 0.000 2.358 249 K HA 0.177 4.499 4.320 0.003 0.000 0.200 249 K C -0.053 176.662 176.600 0.192 0.000 1.030 249 K CA -0.062 56.314 56.287 0.148 0.000 1.097 249 K CB 0.719 33.321 32.500 0.170 0.000 0.862 249 K HN 0.026 nan 8.250 nan 0.000 0.534 250 I N 1.744 122.404 120.570 0.150 0.000 2.269 250 I HA -0.000 4.171 4.170 0.003 0.000 0.293 250 I C 1.418 177.532 176.117 -0.005 0.000 1.106 250 I CA 0.082 61.430 61.300 0.080 0.000 1.248 250 I CB 1.055 39.107 38.000 0.087 0.000 1.444 250 I HN 0.077 nan 8.210 nan 0.000 0.497 251 S N 4.469 120.144 115.700 -0.042 0.000 2.413 251 S HA -0.148 4.324 4.470 0.003 0.000 0.237 251 S C 1.009 175.577 174.600 -0.055 0.000 1.044 251 S CA 1.439 59.612 58.200 -0.045 0.000 1.024 251 S CB 0.046 63.205 63.200 -0.068 0.000 0.829 251 S HN 0.761 nan 8.310 nan 0.000 0.475 252 S N 1.405 117.053 115.700 -0.086 0.000 2.422 252 S HA 0.369 4.841 4.470 0.003 0.000 0.308 252 S C 0.560 175.135 174.600 -0.043 0.000 1.097 252 S CA -0.578 57.575 58.200 -0.078 0.000 1.099 252 S CB 1.542 64.668 63.200 -0.123 0.000 0.976 252 S HN 0.469 nan 8.310 nan 0.000 0.471 253 E N 2.169 122.353 120.200 -0.027 0.000 2.284 253 E HA -0.191 4.161 4.350 0.003 0.000 0.200 253 E C 1.515 178.113 176.600 -0.004 0.000 1.008 253 E CA 1.568 57.962 56.400 -0.010 0.000 0.829 253 E CB -0.399 29.295 29.700 -0.010 0.000 0.744 253 E HN 0.499 nan 8.360 nan 0.000 0.491 254 S N 0.051 115.738 115.700 -0.022 0.000 2.341 254 S HA 0.055 4.527 4.470 0.003 0.000 0.204 254 S C 2.056 176.654 174.600 -0.005 0.000 1.038 254 S CA 1.024 59.210 58.200 -0.024 0.000 1.013 254 S CB -0.744 62.422 63.200 -0.056 0.000 0.994 254 S HN 0.452 nan 8.310 nan 0.000 0.430 255 A N 1.879 124.678 122.820 -0.035 0.000 1.892 255 A HA -0.195 4.127 4.320 0.003 0.000 0.218 255 A C 2.217 179.834 177.584 0.055 0.000 1.188 255 A CA 1.985 54.020 52.037 -0.004 0.000 0.631 255 A CB -0.903 18.046 19.000 -0.085 0.000 0.822 255 A HN 0.605 nan 8.150 nan 0.000 0.447 256 R N 0.042 120.557 120.500 0.026 0.000 2.096 256 R HA -0.147 4.195 4.340 0.003 0.000 0.240 256 R C 1.324 177.657 176.300 0.054 0.000 1.139 256 R CA 1.554 57.679 56.100 0.042 0.000 0.952 256 R CB -0.377 29.937 30.300 0.024 0.000 0.854 256 R HN 0.778 nan 8.270 nan 0.000 0.436 257 N N -1.957 116.777 118.700 0.056 0.000 2.366 257 N HA -0.102 4.639 4.740 0.003 0.000 0.277 257 N C 0.076 175.679 175.510 0.156 0.000 1.275 257 N CA 0.396 53.487 53.050 0.068 0.000 0.964 257 N CB 0.385 38.904 38.487 0.052 0.000 1.167 257 N HN 0.178 nan 8.380 nan 0.000 0.568 258 Y N -0.815 119.487 120.300 0.003 0.000 2.760 258 Y HA -0.439 4.112 4.550 0.003 0.000 0.484 258 Y C 1.217 177.124 175.900 0.011 0.000 1.172 258 Y CA 2.137 60.240 58.100 0.006 0.000 2.808 258 Y CB -1.585 36.878 38.460 0.004 0.000 0.948 258 Y HN 0.549 nan 8.280 nan 0.000 0.551 259 I N 0.597 121.115 120.570 -0.087 0.000 2.099 259 I HA -0.379 3.793 4.170 0.003 0.000 0.239 259 I C 2.385 178.409 176.117 -0.154 0.000 1.066 259 I CA 2.180 63.398 61.300 -0.137 0.000 1.324 259 I CB -0.590 37.427 38.000 0.029 0.000 1.037 259 I HN 0.458 nan 8.210 nan 0.000 0.401 260 Q N 0.713 120.466 119.800 -0.077 0.000 2.096 260 Q HA -0.213 4.129 4.340 0.003 0.000 0.208 260 Q C 2.295 178.234 176.000 -0.101 0.000 0.993 260 Q CA 2.500 58.266 55.803 -0.062 0.000 0.862 260 Q CB -0.241 28.480 28.738 -0.028 0.000 0.915 260 Q HN 0.442 nan 8.270 nan 0.000 0.416 261 S N -0.098 115.521 115.700 -0.135 0.000 2.474 261 S HA -0.032 4.440 4.470 0.003 0.000 0.235 261 S C 0.623 175.098 174.600 -0.208 0.000 0.997 261 S CA 0.241 58.357 58.200 -0.139 0.000 0.949 261 S CB -0.115 63.025 63.200 -0.099 0.000 0.766 261 S HN 0.235 nan 8.310 nan 0.000 0.517 262 L N 2.670 123.702 121.223 -0.319 0.000 2.452 262 L HA 0.095 4.436 4.340 0.003 0.000 0.267 262 L C 0.576 177.360 176.870 -0.144 0.000 1.188 262 L CA -0.546 54.117 54.840 -0.296 0.000 0.821 262 L CB 0.234 42.082 42.059 -0.351 0.000 1.102 262 L HN 0.164 nan 8.230 nan 0.000 0.470 263 T N 0.306 114.801 114.554 -0.099 0.000 2.695 263 T HA -0.098 4.254 4.350 0.003 0.000 0.264 263 T C 0.306 174.979 174.700 -0.046 0.000 0.993 263 T CA -0.220 61.847 62.100 -0.054 0.000 1.248 263 T CB -0.102 68.746 68.868 -0.032 0.000 0.946 263 T HN 0.522 nan 8.240 nan 0.000 0.526 264 Q N 4.249 124.026 119.800 -0.038 0.000 2.442 264 Q HA 0.028 4.370 4.340 0.003 0.000 0.244 264 Q C 0.030 176.025 176.000 -0.008 0.000 1.302 264 Q CA 0.043 55.830 55.803 -0.026 0.000 0.889 264 Q CB 0.060 28.786 28.738 -0.020 0.000 1.578 264 Q HN 0.639 nan 8.270 nan 0.000 0.526 265 M N 4.933 124.532 119.600 -0.002 0.000 2.238 265 M HA 0.257 4.739 4.480 0.003 0.000 0.347 265 M C -1.985 174.331 176.300 0.027 0.000 1.173 265 M CA -1.546 53.762 55.300 0.014 0.000 1.147 265 M CB 0.412 33.025 32.600 0.022 0.000 1.547 265 M HN 0.336 nan 8.290 nan 0.000 0.455 266 P HA 0.198 nan 4.420 nan 0.000 0.279 266 P C -0.787 176.554 177.300 0.068 0.000 1.239 266 P CA -0.443 62.683 63.100 0.042 0.000 0.789 266 P CB 0.701 32.422 31.700 0.035 0.000 0.933 267 K N 3.902 124.349 120.400 0.079 0.000 2.451 267 K HA 0.121 4.443 4.320 0.003 0.000 0.280 267 K C 0.290 176.973 176.600 0.138 0.000 1.020 267 K CA -0.051 56.309 56.287 0.122 0.000 1.008 267 K CB 0.123 32.681 32.500 0.096 0.000 0.917 267 K HN 0.442 nan 8.250 nan 0.000 0.478 268 M N 2.604 122.327 119.600 0.206 0.000 2.202 268 M HA 0.082 4.563 4.480 0.003 0.000 0.316 268 M C 0.354 176.809 176.300 0.259 0.000 1.138 268 M CA -0.401 55.011 55.300 0.186 0.000 1.151 268 M CB 0.315 32.995 32.600 0.132 0.000 1.422 268 M HN 0.505 nan 8.290 nan 0.000 0.471 269 N N 0.913 119.724 118.700 0.186 0.000 2.430 269 N HA 0.188 4.930 4.740 0.003 0.000 0.265 269 N C 0.156 175.868 175.510 0.336 0.000 1.100 269 N CA 0.176 53.348 53.050 0.203 0.000 0.961 269 N CB 0.507 39.059 38.487 0.107 0.000 1.075 269 N HN 0.536 nan 8.380 nan 0.000 0.478 270 F N 0.945 120.951 119.950 0.093 0.000 2.325 270 F HA -0.133 4.396 4.527 0.004 0.000 0.299 270 F C 2.253 178.175 175.800 0.205 0.000 1.090 270 F CA 0.173 58.302 58.000 0.214 0.000 1.392 270 F CB 0.195 39.347 39.000 0.254 0.000 1.053 270 F HN 0.567 nan 8.300 nan 0.000 0.521 271 A N 0.775 123.767 122.820 0.287 0.000 1.958 271 A HA -0.257 4.065 4.320 0.003 0.000 0.221 271 A C 1.889 179.534 177.584 0.103 0.000 1.178 271 A CA 2.171 54.304 52.037 0.160 0.000 0.642 271 A CB -0.661 18.399 19.000 0.099 0.000 0.816 271 A HN 0.356 nan 8.150 nan 0.000 0.453 272 N N -0.575 118.168 118.700 0.071 0.000 2.415 272 N HA -0.006 4.736 4.740 0.003 0.000 0.176 272 N C 1.581 177.036 175.510 -0.093 0.000 1.042 272 N CA 1.318 54.367 53.050 -0.002 0.000 0.902 272 N CB -0.006 38.481 38.487 -0.000 0.000 0.986 272 N HN 0.341 nan 8.380 nan 0.000 0.447 273 V N -0.097 119.708 119.914 -0.183 0.000 2.446 273 V HA -0.001 4.121 4.120 0.003 0.000 0.244 273 V C 0.782 176.488 176.094 -0.647 0.000 1.039 273 V CA 1.126 63.108 62.300 -0.531 0.000 1.045 273 V CB -0.436 30.847 31.823 -0.899 0.000 0.681 273 V HN 0.067 nan 8.190 nan 0.000 0.459 274 F N 1.120 121.010 119.950 -0.099 0.000 2.916 274 F HA 0.454 4.983 4.527 0.003 0.000 0.294 274 F C 0.433 176.200 175.800 -0.054 0.000 1.189 274 F CA -1.329 56.614 58.000 -0.094 0.000 1.369 274 F CB -0.884 38.051 39.000 -0.109 0.000 0.961 274 F HN 0.000 nan 8.300 nan 0.000 0.508 275 I N 0.298 120.887 120.570 0.031 0.000 2.996 275 I HA 0.166 4.338 4.170 0.003 0.000 0.310 275 I C 1.385 177.524 176.117 0.037 0.000 1.225 275 I CA 0.219 61.535 61.300 0.026 0.000 1.442 275 I CB -0.905 37.087 38.000 -0.012 0.000 1.334 275 I HN 0.512 nan 8.210 nan 0.000 0.550 276 G N 2.820 111.644 108.800 0.041 0.000 2.253 276 G HA2 -0.110 3.852 3.960 0.003 0.000 0.251 276 G HA3 -0.110 3.852 3.960 0.003 0.000 0.251 276 G C 0.499 175.426 174.900 0.046 0.000 0.998 276 G CA 0.173 45.294 45.100 0.037 0.000 0.621 276 G HN 1.331 nan 8.290 nan 0.000 0.524 277 A N 0.189 123.045 122.820 0.060 0.000 2.425 277 A HA 0.519 4.841 4.320 0.003 0.000 0.242 277 A C 0.796 178.398 177.584 0.031 0.000 1.077 277 A CA 0.555 52.620 52.037 0.047 0.000 0.781 277 A CB 0.122 19.146 19.000 0.040 0.000 1.020 277 A HN 0.974 nan 8.150 nan 0.000 0.494 278 N N 1.357 120.080 118.700 0.037 0.000 2.223 278 N HA -0.034 4.708 4.740 0.003 0.000 0.271 278 N C -1.774 173.729 175.510 -0.012 0.000 1.315 278 N CA -0.981 52.097 53.050 0.047 0.000 0.835 278 N CB 0.581 39.158 38.487 0.151 0.000 1.066 278 N HN 0.190 nan 8.380 nan 0.000 0.486 279 P HA -0.098 nan 4.420 nan 0.000 0.221 279 P C 1.401 178.691 177.300 -0.018 0.000 1.145 279 P CA 0.941 64.042 63.100 0.002 0.000 0.795 279 P CB 0.263 31.975 31.700 0.021 0.000 0.775 280 L N -1.405 119.823 121.223 0.009 0.000 2.093 280 L HA -0.120 4.221 4.340 0.003 0.000 0.208 280 L C 2.417 179.136 176.870 -0.252 0.000 1.085 280 L CA 1.340 56.206 54.840 0.045 0.000 0.755 280 L CB -0.999 41.187 42.059 0.212 0.000 0.904 280 L HN -0.041 nan 8.230 nan 0.000 0.435 281 A N -0.302 122.178 122.820 -0.566 0.000 1.898 281 A HA -0.130 4.192 4.320 0.003 0.000 0.216 281 A C 2.295 179.537 177.584 -0.569 0.000 1.181 281 A CA 1.592 52.999 52.037 -1.050 0.000 0.620 281 A CB -0.732 17.674 19.000 -0.991 0.000 0.819 281 A HN 0.188 nan 8.150 nan 0.000 0.442 282 V N 0.533 120.257 119.914 -0.317 0.000 2.407 282 V HA -0.272 3.850 4.120 0.003 0.000 0.248 282 V C 2.289 178.303 176.094 -0.132 0.000 1.055 282 V CA 2.468 64.660 62.300 -0.180 0.000 1.049 282 V CB -0.892 30.926 31.823 -0.008 0.000 0.662 282 V HN 0.736 nan 8.190 nan 0.000 0.455 283 D N -0.162 120.167 120.400 -0.117 0.000 2.117 283 D HA -0.191 4.450 4.640 0.003 0.000 0.197 283 D C 1.966 178.170 176.300 -0.160 0.000 0.987 283 D CA 1.096 55.058 54.000 -0.064 0.000 0.829 283 D CB -0.119 40.722 40.800 0.067 0.000 0.961 283 D HN 0.264 nan 8.370 nan 0.000 0.460 284 L N 0.160 121.151 121.223 -0.387 0.000 2.079 284 L HA -0.055 4.286 4.340 0.003 0.000 0.210 284 L C 2.057 178.753 176.870 -0.289 0.000 1.081 284 L CA 1.451 55.971 54.840 -0.533 0.000 0.752 284 L CB -0.467 41.125 42.059 -0.778 0.000 0.896 284 L HN 0.220 nan 8.230 nan 0.000 0.433 285 L N -0.951 120.107 121.223 -0.274 0.000 2.093 285 L HA -0.147 4.195 4.340 0.003 0.000 0.208 285 L C 2.517 179.374 176.870 -0.022 0.000 1.085 285 L CA 0.941 55.673 54.840 -0.180 0.000 0.755 285 L CB -0.565 41.305 42.059 -0.315 0.000 0.904 285 L HN 0.295 nan 8.230 nan 0.000 0.435 286 E N 0.420 120.545 120.200 -0.123 0.000 2.204 286 E HA -0.219 4.133 4.350 0.003 0.000 0.195 286 E C 1.887 178.376 176.600 -0.185 0.000 0.990 286 E CA 1.066 57.239 56.400 -0.378 0.000 0.821 286 E CB -0.020 29.423 29.700 -0.429 0.000 0.750 286 E HN 0.526 nan 8.360 nan 0.000 0.477 287 K N -0.375 119.958 120.400 -0.112 0.000 2.400 287 K HA 0.136 4.458 4.320 0.003 0.000 0.194 287 K C 1.961 178.555 176.600 -0.010 0.000 1.033 287 K CA 0.329 56.588 56.287 -0.047 0.000 1.021 287 K CB 0.202 32.691 32.500 -0.019 0.000 0.808 287 K HN 0.062 nan 8.250 nan 0.000 0.505 288 M N 0.098 119.680 119.600 -0.029 0.000 2.447 288 M HA 0.066 4.548 4.480 0.003 0.000 0.266 288 M C 0.771 177.082 176.300 0.019 0.000 1.120 288 M CA 0.820 56.118 55.300 -0.002 0.000 1.166 288 M CB 0.367 32.932 32.600 -0.057 0.000 1.349 288 M HN -0.038 nan 8.290 nan 0.000 0.463 289 L N 1.735 122.947 121.223 -0.018 0.000 2.934 289 L HA 0.239 4.581 4.340 0.003 0.000 0.233 289 L C -0.761 176.257 176.870 0.248 0.000 1.358 289 L CA -0.605 54.195 54.840 -0.067 0.000 1.233 289 L CB -0.464 41.572 42.059 -0.038 0.000 1.594 289 L HN -0.039 nan 8.230 nan 0.000 0.439 290 V N 0.515 120.610 119.914 0.301 0.000 2.427 290 V HA 0.091 4.212 4.120 0.003 0.000 0.286 290 V C 1.172 177.478 176.094 0.354 0.000 1.034 290 V CA -0.555 61.901 62.300 0.261 0.000 0.893 290 V CB 2.366 34.261 31.823 0.121 0.000 0.982 290 V HN 0.333 nan 8.190 nan 0.000 0.452 291 L N 2.401 123.771 121.223 0.245 0.000 1.990 291 L HA -0.085 4.257 4.340 0.003 0.000 0.213 291 L C 1.356 178.206 176.870 -0.033 0.000 1.072 291 L CA 1.788 56.675 54.840 0.078 0.000 0.755 291 L CB -0.443 41.642 42.059 0.043 0.000 0.889 291 L HN 0.783 nan 8.230 nan 0.000 0.432 292 D N -1.367 119.030 120.400 -0.005 0.000 2.346 292 D HA -0.010 4.632 4.640 0.003 0.000 0.260 292 D C 1.427 177.705 176.300 -0.037 0.000 1.252 292 D CA 0.704 54.673 54.000 -0.052 0.000 0.895 292 D CB 1.141 41.934 40.800 -0.011 0.000 1.097 292 D HN 0.304 nan 8.370 nan 0.000 0.489 293 S N 2.860 118.498 115.700 -0.104 0.000 2.419 293 S HA -0.188 4.284 4.470 0.003 0.000 0.233 293 S C 1.142 175.733 174.600 -0.016 0.000 1.016 293 S CA 0.789 58.956 58.200 -0.055 0.000 0.974 293 S CB 0.057 63.186 63.200 -0.118 0.000 0.786 293 S HN 0.454 nan 8.310 nan 0.000 0.492 294 D N 1.561 121.946 120.400 -0.026 0.000 2.263 294 D HA -0.009 4.633 4.640 0.003 0.000 0.208 294 D C 1.449 177.759 176.300 0.017 0.000 0.971 294 D CA 0.854 54.854 54.000 0.000 0.000 0.867 294 D CB -0.074 40.728 40.800 0.003 0.000 0.929 294 D HN 0.454 nan 8.370 nan 0.000 0.492 295 K N 0.506 120.919 120.400 0.021 0.000 2.387 295 K HA 0.145 4.467 4.320 0.003 0.000 0.198 295 K C 0.558 177.186 176.600 0.046 0.000 1.022 295 K CA -0.219 56.087 56.287 0.031 0.000 1.128 295 K CB 0.905 33.421 32.500 0.027 0.000 0.853 295 K HN 0.006 nan 8.250 nan 0.000 0.523 296 R N 0.910 121.446 120.500 0.060 0.000 2.490 296 R HA 0.262 4.604 4.340 0.003 0.000 0.278 296 R C 0.286 176.628 176.300 0.071 0.000 1.069 296 R CA -0.312 55.837 56.100 0.081 0.000 1.080 296 R CB 0.757 31.127 30.300 0.117 0.000 1.030 296 R HN 0.063 nan 8.270 nan 0.000 0.491 297 I N 1.838 122.450 120.570 0.069 0.000 2.754 297 I HA -0.027 4.144 4.170 0.003 0.000 0.285 297 I C 0.550 176.719 176.117 0.088 0.000 1.166 297 I CA 0.354 61.699 61.300 0.075 0.000 1.417 297 I CB 0.812 38.858 38.000 0.076 0.000 1.382 297 I HN 0.755 nan 8.210 nan 0.000 0.588 298 T N 3.692 118.300 114.554 0.089 0.000 2.816 298 T HA 0.417 4.769 4.350 0.003 0.000 0.282 298 T C 1.102 175.866 174.700 0.106 0.000 0.993 298 T CA -0.166 61.999 62.100 0.107 0.000 0.994 298 T CB 1.495 70.421 68.868 0.097 0.000 1.025 298 T HN 0.723 nan 8.240 nan 0.000 0.529 299 A N 0.998 123.894 122.820 0.127 0.000 1.908 299 A HA 0.139 4.461 4.320 0.003 0.000 0.218 299 A C 2.636 180.232 177.584 0.020 0.000 1.181 299 A CA 1.973 54.038 52.037 0.047 0.000 0.627 299 A CB -1.572 17.421 19.000 -0.012 0.000 0.818 299 A HN 1.243 nan 8.150 nan 0.000 0.445 300 A N -0.855 121.996 122.820 0.053 0.000 1.898 300 A HA -0.166 4.156 4.320 0.003 0.000 0.216 300 A C 2.104 179.722 177.584 0.057 0.000 1.181 300 A CA 1.551 53.619 52.037 0.051 0.000 0.620 300 A CB -0.548 18.496 19.000 0.073 0.000 0.819 300 A HN 0.644 nan 8.150 nan 0.000 0.442 301 Q N -0.577 119.268 119.800 0.075 0.000 2.124 301 Q HA -0.077 4.265 4.340 0.003 0.000 0.202 301 Q C 2.295 178.368 176.000 0.122 0.000 0.977 301 Q CA 1.340 57.197 55.803 0.091 0.000 0.850 301 Q CB -0.357 28.437 28.738 0.094 0.000 0.901 301 Q HN 0.685 nan 8.270 nan 0.000 0.429 302 A N 0.580 123.474 122.820 0.123 0.000 2.014 302 A HA -0.074 4.248 4.320 0.003 0.000 0.218 302 A C 1.983 179.736 177.584 0.282 0.000 1.163 302 A CA 0.685 52.853 52.037 0.218 0.000 0.652 302 A CB -0.412 18.694 19.000 0.175 0.000 0.808 302 A HN 0.272 nan 8.150 nan 0.000 0.449 303 L N -0.943 120.304 121.223 0.040 0.000 2.141 303 L HA -0.150 4.192 4.340 0.003 0.000 0.209 303 L C 2.696 179.371 176.870 -0.324 0.000 1.094 303 L CA 1.002 55.774 54.840 -0.113 0.000 0.763 303 L CB -0.325 41.648 42.059 -0.143 0.000 0.908 303 L HN 0.433 nan 8.230 nan 0.000 0.437 304 A N -2.216 120.484 122.820 -0.200 0.000 2.251 304 A HA -0.057 4.265 4.320 0.003 0.000 0.209 304 A C 0.903 178.547 177.584 0.100 0.000 1.187 304 A CA -0.111 51.830 52.037 -0.160 0.000 0.823 304 A CB -0.653 18.372 19.000 0.040 0.000 0.846 304 A HN 0.307 nan 8.150 nan 0.000 0.486 305 H N 0.065 119.227 119.070 0.153 0.000 2.815 305 H HA 0.305 4.863 4.556 0.003 0.000 0.350 305 H C 1.421 176.832 175.328 0.138 0.000 1.080 305 H CA 0.466 56.607 56.048 0.154 0.000 1.433 305 H CB 1.207 31.073 29.762 0.173 0.000 1.432 305 H HN 0.162 nan 8.280 nan 0.000 0.592 306 A N 5.154 127.857 122.820 -0.195 0.000 2.024 306 A HA -0.262 4.060 4.320 0.003 0.000 0.220 306 A C 1.987 179.640 177.584 0.115 0.000 1.164 306 A CA 1.335 53.349 52.037 -0.038 0.000 0.643 306 A CB -0.931 17.981 19.000 -0.147 0.000 0.806 306 A HN 0.859 nan 8.150 nan 0.000 0.451 307 Y N -0.396 119.966 120.300 0.103 0.000 2.241 307 Y HA -0.218 4.334 4.550 0.003 0.000 0.286 307 Y C 1.190 176.926 175.900 -0.273 0.000 1.166 307 Y CA 1.542 59.532 58.100 -0.182 0.000 1.203 307 Y CB -0.411 37.769 38.460 -0.466 0.000 0.977 307 Y HN 0.353 nan 8.280 nan 0.000 0.529 308 F N -1.290 118.777 119.950 0.195 0.000 2.641 308 F HA 0.320 4.848 4.527 0.003 0.000 0.302 308 F C 2.045 177.910 175.800 0.108 0.000 1.098 308 F CA 0.124 58.201 58.000 0.129 0.000 1.318 308 F CB -0.433 38.724 39.000 0.261 0.000 1.035 308 F HN 0.041 nan 8.300 nan 0.000 0.551 309 A N 0.159 123.080 122.820 0.169 0.000 1.927 309 A HA -0.300 4.022 4.320 0.003 0.000 0.220 309 A C 2.135 179.727 177.584 0.013 0.000 1.185 309 A CA 1.802 53.906 52.037 0.111 0.000 0.639 309 A CB -0.489 18.539 19.000 0.047 0.000 0.820 309 A HN 0.300 nan 8.150 nan 0.000 0.451 310 Q N -1.835 117.912 119.800 -0.089 0.000 2.226 310 Q HA -0.123 4.219 4.340 0.003 0.000 0.204 310 Q C 1.174 176.861 176.000 -0.521 0.000 0.975 310 Q CA 1.770 57.367 55.803 -0.343 0.000 0.866 310 Q CB -0.382 28.033 28.738 -0.537 0.000 0.915 310 Q HN 0.900 nan 8.270 nan 0.000 0.440 311 Y N -2.751 117.463 120.300 -0.143 0.000 2.430 311 Y HA 0.170 4.722 4.550 0.003 0.000 0.254 311 Y C 0.446 176.097 175.900 -0.415 0.000 1.088 311 Y CA -0.549 57.327 58.100 -0.373 0.000 1.267 311 Y CB 0.237 38.302 38.460 -0.657 0.000 1.204 311 Y HN 0.035 nan 8.280 nan 0.000 0.515 312 H N 1.946 120.951 119.070 -0.108 0.000 2.964 312 H HA 0.193 4.750 4.556 0.003 0.000 0.328 312 H C -0.944 174.449 175.328 0.108 0.000 1.030 312 H CA -0.072 56.046 56.048 0.118 0.000 1.445 312 H CB 0.391 30.291 29.762 0.231 0.000 1.449 312 H HN 0.079 nan 8.280 nan 0.000 0.581 313 D N 6.946 127.365 120.400 0.031 0.000 2.402 313 D HA 0.174 4.815 4.640 0.003 0.000 0.252 313 D C -2.114 174.120 176.300 -0.110 0.000 1.294 313 D CA -2.128 51.787 54.000 -0.141 0.000 0.948 313 D CB 1.522 42.321 40.800 -0.002 0.000 1.202 313 D HN 0.345 nan 8.370 nan 0.000 0.561 314 P HA -0.087 nan 4.420 nan 0.000 0.224 314 P C 0.149 177.470 177.300 0.035 0.000 1.142 314 P CA 0.860 63.940 63.100 -0.034 0.000 0.778 314 P CB 0.519 32.191 31.700 -0.046 0.000 0.764 315 D N -0.970 119.438 120.400 0.012 0.000 2.369 315 D HA 0.005 4.647 4.640 0.003 0.000 0.211 315 D C 0.271 176.602 176.300 0.052 0.000 1.077 315 D CA 0.427 54.447 54.000 0.035 0.000 0.842 315 D CB 0.140 40.950 40.800 0.017 0.000 0.947 315 D HN 0.162 nan 8.370 nan 0.000 0.509 316 D N 0.978 121.422 120.400 0.072 0.000 3.010 316 D HA 0.109 4.750 4.640 0.003 0.000 0.347 316 D C -0.665 175.710 176.300 0.125 0.000 1.340 316 D CA -0.133 53.917 54.000 0.084 0.000 0.858 316 D CB -0.053 40.794 40.800 0.078 0.000 1.111 316 D HN -0.100 nan 8.370 nan 0.000 0.482 317 E N 1.313 121.596 120.200 0.137 0.000 3.626 317 E HA 0.210 4.561 4.350 0.003 0.000 0.245 317 E C -2.426 174.282 176.600 0.180 0.000 1.236 317 E CA -1.411 55.090 56.400 0.167 0.000 1.072 317 E CB 1.468 31.277 29.700 0.182 0.000 1.309 317 E HN 0.235 nan 8.360 nan 0.000 0.400 318 P HA 0.103 nan 4.420 nan 0.000 0.274 318 P C -0.015 177.470 177.300 0.309 0.000 1.246 318 P CA -0.424 62.808 63.100 0.219 0.000 0.795 318 P CB 0.936 32.749 31.700 0.189 0.000 1.006 319 V N -2.828 117.218 119.914 0.220 0.000 3.093 319 V HA 0.893 5.015 4.120 0.003 0.000 0.320 319 V C -0.060 176.045 176.094 0.018 0.000 1.093 319 V CA -1.316 61.049 62.300 0.108 0.000 1.016 319 V CB 0.873 32.721 31.823 0.042 0.000 1.096 319 V HN 0.718 nan 8.190 nan 0.000 0.452 320 A N 0.621 123.231 122.820 -0.350 0.000 2.279 320 A HA 0.590 4.912 4.320 0.003 0.000 0.303 320 A C -0.076 177.442 177.584 -0.111 0.000 1.108 320 A CA -0.564 51.170 52.037 -0.505 0.000 0.830 320 A CB 0.053 18.476 19.000 -0.961 0.000 1.106 320 A HN 0.959 nan 8.150 nan 0.000 0.493 321 D N 1.160 121.538 120.400 -0.037 0.000 2.378 321 D HA 0.266 4.908 4.640 0.003 0.000 0.238 321 D C -2.231 174.209 176.300 0.234 0.000 1.180 321 D CA -0.419 53.636 54.000 0.092 0.000 0.895 321 D CB -0.034 40.822 40.800 0.093 0.000 1.192 321 D HN 0.224 nan 8.370 nan 0.000 0.438 322 P HA -0.016 nan 4.420 nan 0.000 0.267 322 P C -0.696 176.718 177.300 0.190 0.000 1.205 322 P CA 0.029 63.221 63.100 0.154 0.000 0.765 322 P CB 0.022 31.774 31.700 0.088 0.000 0.828 323 Y N 3.075 123.322 120.300 -0.089 0.000 2.369 323 Y HA 0.271 4.823 4.550 0.003 0.000 0.337 323 Y C -0.172 175.636 175.900 -0.154 0.000 0.961 323 Y CA -1.721 56.173 58.100 -0.343 0.000 1.186 323 Y CB 0.386 38.595 38.460 -0.419 0.000 1.139 323 Y HN 0.251 nan 8.280 nan 0.000 0.494 324 D N 5.397 125.582 120.400 -0.358 0.000 2.344 324 D HA 0.054 4.696 4.640 0.003 0.000 0.253 324 D C -0.191 175.799 176.300 -0.517 0.000 1.255 324 D CA 0.128 53.950 54.000 -0.298 0.000 0.894 324 D CB 0.587 41.331 40.800 -0.093 0.000 1.067 324 D HN 0.767 nan 8.370 nan 0.000 0.492 325 Q N 1.807 121.285 119.800 -0.536 0.000 2.206 325 Q HA 0.125 4.467 4.340 0.003 0.000 0.265 325 Q C 0.986 176.696 176.000 -0.482 0.000 0.866 325 Q CA -0.388 55.038 55.803 -0.628 0.000 1.073 325 Q CB 0.176 28.493 28.738 -0.703 0.000 1.165 325 Q HN 0.374 nan 8.270 nan 0.000 0.465 326 S N 0.881 116.460 115.700 -0.201 0.000 2.399 326 S HA -0.232 4.240 4.470 0.003 0.000 0.231 326 S C 1.768 176.343 174.600 -0.042 0.000 1.022 326 S CA 0.997 59.134 58.200 -0.105 0.000 0.983 326 S CB -0.908 62.277 63.200 -0.026 0.000 0.803 326 S HN 0.646 nan 8.310 nan 0.000 0.480 327 F N 2.658 122.670 119.950 0.103 0.000 2.184 327 F HA -0.074 4.455 4.527 0.003 0.000 0.301 327 F C 2.045 178.009 175.800 0.274 0.000 1.076 327 F CA 1.439 59.590 58.000 0.253 0.000 1.295 327 F CB -0.912 38.363 39.000 0.459 0.000 1.026 327 F HN 0.061 nan 8.300 nan 0.000 0.494 328 E N 0.696 120.477 120.200 -0.697 0.000 2.130 328 E HA -0.164 4.188 4.350 0.003 0.000 0.196 328 E C 2.190 178.751 176.600 -0.064 0.000 0.998 328 E CA 1.477 57.617 56.400 -0.433 0.000 0.806 328 E CB -0.527 28.836 29.700 -0.561 0.000 0.738 328 E HN 0.513 nan 8.360 nan 0.000 0.459 329 S N 0.325 115.999 115.700 -0.043 0.000 2.593 329 S HA -0.002 4.470 4.470 0.003 0.000 0.217 329 S C 0.768 175.422 174.600 0.091 0.000 0.966 329 S CA -0.125 58.087 58.200 0.019 0.000 0.914 329 S CB 0.043 63.234 63.200 -0.015 0.000 0.776 329 S HN 0.230 nan 8.310 nan 0.000 0.523 330 R N 0.902 121.517 120.500 0.191 0.000 2.604 330 R HA 0.485 4.827 4.340 0.003 0.000 0.287 330 R C -1.788 174.696 176.300 0.307 0.000 0.970 330 R CA -0.725 55.490 56.100 0.193 0.000 0.946 330 R CB 0.796 31.159 30.300 0.105 0.000 1.127 330 R HN -0.124 nan 8.270 nan 0.000 0.473 331 D N 3.971 124.476 120.400 0.176 0.000 2.441 331 D HA 0.349 4.990 4.640 0.003 0.000 0.231 331 D C -0.287 176.068 176.300 0.091 0.000 1.073 331 D CA -0.254 53.872 54.000 0.209 0.000 0.850 331 D CB 1.564 42.440 40.800 0.128 0.000 1.062 331 D HN 0.384 nan 8.370 nan 0.000 0.524 332 L N 1.074 122.365 121.223 0.113 0.000 2.279 332 L HA 0.464 4.806 4.340 0.003 0.000 0.262 332 L C -0.287 176.545 176.870 -0.063 0.000 1.019 332 L CA -1.228 53.456 54.840 -0.261 0.000 0.823 332 L CB 1.278 42.692 42.059 -1.075 0.000 1.358 332 L HN -0.003 nan 8.230 nan 0.000 0.432 333 L N 0.985 122.118 121.223 -0.148 0.000 2.418 333 L HA 0.226 4.568 4.340 0.003 0.000 0.265 333 L C 1.333 178.214 176.870 0.019 0.000 1.143 333 L CA 0.323 55.146 54.840 -0.030 0.000 0.809 333 L CB 0.659 42.679 42.059 -0.064 0.000 1.124 333 L HN 0.569 nan 8.230 nan 0.000 0.456 334 I N 0.921 121.561 120.570 0.116 0.000 2.248 334 I HA -0.318 3.854 4.170 0.003 0.000 0.248 334 I C 1.348 177.505 176.117 0.067 0.000 1.107 334 I CA 1.355 62.759 61.300 0.173 0.000 1.373 334 I CB 0.091 38.165 38.000 0.124 0.000 1.055 334 I HN 0.693 nan 8.210 nan 0.000 0.418 335 D N 0.190 120.575 120.400 -0.024 0.000 2.234 335 D HA -0.111 4.531 4.640 0.003 0.000 0.205 335 D C 2.044 178.278 176.300 -0.110 0.000 0.962 335 D CA 0.746 54.698 54.000 -0.080 0.000 0.855 335 D CB -0.018 40.736 40.800 -0.077 0.000 0.951 335 D HN 0.409 nan 8.370 nan 0.000 0.500 336 E N -0.175 119.927 120.200 -0.163 0.000 2.031 336 E HA -0.172 4.179 4.350 0.003 0.000 0.193 336 E C 2.096 178.532 176.600 -0.273 0.000 0.994 336 E CA 0.888 57.121 56.400 -0.280 0.000 0.800 336 E CB -0.186 29.250 29.700 -0.439 0.000 0.752 336 E HN 0.398 nan 8.360 nan 0.000 0.447 337 W N 1.713 122.952 121.300 -0.103 0.000 2.335 337 W HA -0.232 4.430 4.660 0.003 0.000 0.311 337 W C 2.553 179.039 176.519 -0.055 0.000 1.213 337 W CA 1.343 58.627 57.345 -0.101 0.000 1.274 337 W CB -0.079 29.387 29.460 0.009 0.000 1.148 337 W HN 0.093 nan 8.180 nan 0.000 0.498 338 K N -0.074 120.348 120.400 0.036 0.000 2.057 338 K HA -0.162 4.160 4.320 0.003 0.000 0.206 338 K C 2.119 178.754 176.600 0.059 0.000 1.050 338 K CA 1.882 57.981 56.287 -0.313 0.000 0.935 338 K CB -0.861 31.044 32.500 -0.991 0.000 0.715 338 K HN -0.029 nan 8.250 nan 0.000 0.439 339 S N 0.702 116.411 115.700 0.015 0.000 2.368 339 S HA -0.052 4.420 4.470 0.003 0.000 0.225 339 S C 1.954 176.631 174.600 0.128 0.000 1.030 339 S CA 0.919 59.154 58.200 0.058 0.000 0.999 339 S CB -0.350 62.834 63.200 -0.027 0.000 0.844 339 S HN 0.402 nan 8.310 nan 0.000 0.459 340 L N 0.807 122.078 121.223 0.081 0.000 2.046 340 L HA -0.087 4.255 4.340 0.003 0.000 0.208 340 L C 2.844 179.931 176.870 0.362 0.000 1.077 340 L CA 1.647 56.563 54.840 0.127 0.000 0.747 340 L CB -1.061 40.902 42.059 -0.159 0.000 0.896 340 L HN 0.332 nan 8.230 nan 0.000 0.432 341 T N -1.446 113.386 114.554 0.463 0.000 2.708 341 T HA -0.257 4.095 4.350 0.003 0.000 0.266 341 T C 1.718 176.625 174.700 0.345 0.000 1.037 341 T CA 1.427 63.855 62.100 0.547 0.000 1.146 341 T CB -0.434 68.886 68.868 0.754 0.000 0.865 341 T HN 0.243 nan 8.240 nan 0.000 0.435 342 Y N 2.474 122.816 120.300 0.068 0.000 2.114 342 Y HA -0.242 4.310 4.550 0.003 0.000 0.282 342 Y C 2.107 177.924 175.900 -0.139 0.000 1.165 342 Y CA 1.643 59.519 58.100 -0.374 0.000 1.148 342 Y CB -0.565 37.596 38.460 -0.500 0.000 0.972 342 Y HN 0.168 nan 8.280 nan 0.000 0.504 343 D N -0.118 120.308 120.400 0.043 0.000 2.158 343 D HA -0.177 4.465 4.640 0.003 0.000 0.197 343 D C 1.977 178.266 176.300 -0.017 0.000 0.995 343 D CA 1.560 55.559 54.000 -0.002 0.000 0.846 343 D CB -0.154 40.695 40.800 0.082 0.000 0.941 343 D HN 0.472 nan 8.370 nan 0.000 0.456 344 E N 0.042 120.272 120.200 0.049 0.000 2.216 344 E HA -0.031 4.321 4.350 0.003 0.000 0.192 344 E C 2.399 179.026 176.600 0.044 0.000 0.988 344 E CA 0.094 56.535 56.400 0.068 0.000 0.834 344 E CB 0.076 29.826 29.700 0.084 0.000 0.772 344 E HN 0.182 nan 8.360 nan 0.000 0.479 345 V N 1.190 121.079 119.914 -0.042 0.000 2.307 345 V HA -0.216 3.906 4.120 0.003 0.000 0.245 345 V C 2.321 178.372 176.094 -0.071 0.000 1.045 345 V CA 1.101 63.362 62.300 -0.065 0.000 1.024 345 V CB -0.358 31.373 31.823 -0.153 0.000 0.651 345 V HN 0.134 nan 8.190 nan 0.000 0.449 346 I N 1.329 121.752 120.570 -0.245 0.000 2.226 346 I HA -0.199 3.973 4.170 0.003 0.000 0.245 346 I C 2.643 178.736 176.117 -0.041 0.000 1.100 346 I CA 2.039 63.219 61.300 -0.200 0.000 1.374 346 I CB -0.568 37.218 38.000 -0.356 0.000 1.057 346 I HN 0.466 nan 8.210 nan 0.000 0.413 347 S N -0.402 115.297 115.700 -0.003 0.000 2.522 347 S HA -0.097 4.375 4.470 0.003 0.000 0.227 347 S C 1.048 175.687 174.600 0.064 0.000 0.986 347 S CA -0.316 57.902 58.200 0.030 0.000 0.929 347 S CB -1.003 62.219 63.200 0.037 0.000 0.769 347 S HN 0.231 nan 8.310 nan 0.000 0.529 348 F N 3.379 123.323 119.950 -0.011 0.000 2.590 348 F HA 0.334 4.863 4.527 0.003 0.000 0.389 348 F C -0.335 175.475 175.800 0.017 0.000 1.049 348 F CA -0.398 57.609 58.000 0.011 0.000 1.199 348 F CB 0.433 39.447 39.000 0.022 0.000 1.058 348 F HN -0.090 nan 8.300 nan 0.000 0.556 349 V N 9.090 128.514 119.914 -0.817 0.000 2.350 349 V HA 0.309 4.431 4.120 0.003 0.000 0.276 349 V C -1.816 173.586 176.094 -1.154 0.000 1.028 349 V CA -1.691 60.177 62.300 -0.720 0.000 0.860 349 V CB 0.913 32.524 31.823 -0.353 0.000 0.990 349 V HN 0.651 nan 8.190 nan 0.000 0.453 350 P HA 0.293 nan 4.420 nan 0.000 0.272 350 P C -2.567 174.626 177.300 -0.178 0.000 1.230 350 P CA -1.229 61.666 63.100 -0.341 0.000 0.788 350 P CB -0.214 31.516 31.700 0.050 0.000 0.949 351 P HA 0.265 nan 4.420 nan 0.000 0.274 351 P C -2.138 175.160 177.300 -0.003 0.000 1.246 351 P CA -1.343 61.749 63.100 -0.014 0.000 0.795 351 P CB -1.104 30.620 31.700 0.041 0.000 1.006 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 352 P CB 0.000 31.697 31.700 -0.005 0.000 0.726