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 3pe7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKGKQIPLT FDTYQDASTG AQVTRLTPPD VTCHRNYFYQ KCFTRDGSKL DATA SEQUENCE LFGGAFDGPW NYYLLDLNTQ VATQLTEGRG DNTFGGFLSP DDDALFYVKD DATA SEQUENCE GRNLMRVDLA TLEENVVYQV PAEWVGYGTW VANSDCTKLV GIEIRREDWV DATA SEQUENCE PLTDWKKFHE FYFTKPCCRL MRVDLKTGES TVILQENQWL GHPIYRPYDD DATA SEQUENCE STVAFCHEGP HDLVDARMWL INEDGTNMRK VKTHAEGESC THEFWVPDGS DATA SEQUENCE ALVYVSYLKG SPDRFIYSAD PETLENRQLT SMPACSHLMS NYDGSLMVGD DATA SEQUENCE GSDAXXXXXX XXXXXXENDP FLYVFNMKNG TQHRVARHDT SWKVFEGDRQ DATA SEQUENCE VTHPHPSFTP DDKQILFTSD VHGKPALYLA TLPESVWK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.672 32.600 0.121 0.000 1.302 2 A N 0.674 123.502 122.820 0.013 0.000 2.522 2 A HA 0.527 5.961 4.320 1.858 0.000 0.291 2 A C -1.252 176.298 177.584 -0.057 0.000 1.039 2 A CA -0.813 51.215 52.037 -0.016 0.000 0.643 2 A CB 1.063 20.055 19.000 -0.012 0.000 1.310 2 A HN 0.765 nan 8.150 nan 0.000 0.436 3 K N 0.106 120.461 120.400 -0.076 0.000 2.504 3 K HA 0.309 5.743 4.320 1.858 0.000 0.278 3 K C 1.254 177.804 176.600 -0.084 0.000 1.025 3 K CA 1.905 58.129 56.287 -0.106 0.000 1.093 3 K CB -0.196 32.252 32.500 -0.087 0.000 0.873 3 K HN 2.311 nan 8.250 nan 0.000 0.483 4 G N 3.035 111.775 108.800 -0.099 0.000 2.217 4 G HA2 -0.209 4.866 3.960 1.858 0.000 0.246 4 G HA3 -0.209 4.866 3.960 1.858 0.000 0.246 4 G C -0.259 174.608 174.900 -0.054 0.000 0.990 4 G CA -0.013 45.044 45.100 -0.072 0.000 0.627 4 G HN 0.554 nan 8.290 nan 0.000 0.522 5 K N 1.101 121.472 120.400 -0.049 0.000 2.258 5 K HA 0.500 5.935 4.320 1.858 0.000 0.264 5 K C 0.625 177.210 176.600 -0.026 0.000 1.007 5 K CA 0.122 56.392 56.287 -0.030 0.000 0.941 5 K CB 0.657 33.149 32.500 -0.014 0.000 0.966 5 K HN 0.604 nan 8.250 nan 0.000 0.480 6 Q N 1.465 121.247 119.800 -0.031 0.000 2.342 6 Q HA 0.612 6.066 4.340 1.858 0.000 0.267 6 Q C -0.306 175.652 176.000 -0.070 0.000 1.038 6 Q CA -0.760 55.019 55.803 -0.039 0.000 0.832 6 Q CB 1.852 30.567 28.738 -0.038 0.000 1.323 6 Q HN 0.560 nan 8.270 nan 0.000 0.448 7 I N -1.195 119.307 120.570 -0.114 0.000 2.582 7 I HA 0.627 5.912 4.170 1.858 0.000 0.292 7 I C -2.720 173.298 176.117 -0.165 0.000 1.066 7 I CA -2.833 58.361 61.300 -0.178 0.000 1.053 7 I CB 2.225 40.015 38.000 -0.351 0.000 1.241 7 I HN 0.339 nan 8.210 nan 0.000 0.421 8 P HA 0.418 nan 4.420 nan 0.000 0.285 8 P C -1.116 176.105 177.300 -0.132 0.000 1.259 8 P CA -0.215 62.808 63.100 -0.129 0.000 0.794 8 P CB 1.569 33.204 31.700 -0.108 0.000 0.940 9 L N 2.183 123.326 121.223 -0.134 0.000 2.334 9 L HA 0.465 5.920 4.340 1.858 0.000 0.273 9 L C 0.699 177.505 176.870 -0.105 0.000 1.013 9 L CA -0.626 54.171 54.840 -0.071 0.000 0.816 9 L CB 1.785 43.865 42.059 0.035 0.000 1.278 9 L HN 0.239 nan 8.230 nan 0.000 0.431 10 T N 1.914 116.460 114.554 -0.012 0.000 2.845 10 T HA 0.440 5.905 4.350 1.858 0.000 0.288 10 T C -0.404 174.430 174.700 0.224 0.000 0.980 10 T CA -0.049 62.056 62.100 0.008 0.000 1.071 10 T CB 0.354 69.224 68.868 0.004 0.000 0.941 10 T HN 0.188 nan 8.240 nan 0.000 0.487 11 F N 2.416 122.327 119.950 -0.064 0.000 2.385 11 F HA 0.277 5.920 4.527 1.860 0.000 0.360 11 F C 0.496 176.278 175.800 -0.029 0.000 1.122 11 F CA -1.141 56.821 58.000 -0.064 0.000 1.090 11 F CB 1.196 40.164 39.000 -0.054 0.000 1.150 11 F HN 0.399 nan 8.300 nan 0.000 0.472 12 D N 3.256 123.743 120.400 0.146 0.000 2.392 12 D HA 0.201 5.956 4.640 1.858 0.000 0.228 12 D C -0.432 176.002 176.300 0.224 0.000 1.074 12 D CA -0.087 53.990 54.000 0.130 0.000 0.838 12 D CB 2.105 42.937 40.800 0.053 0.000 1.067 12 D HN 0.350 nan 8.370 nan 0.000 0.511 13 T N 2.521 117.197 114.554 0.203 0.000 2.824 13 T HA 0.537 6.001 4.350 1.858 0.000 0.280 13 T C -0.376 174.480 174.700 0.259 0.000 0.995 13 T CA -0.509 61.694 62.100 0.172 0.000 1.009 13 T CB 0.709 69.627 68.868 0.083 0.000 0.955 13 T HN 0.338 nan 8.240 nan 0.000 0.452 14 Y N -0.088 120.239 120.300 0.045 0.000 2.840 14 Y HA 0.661 6.331 4.550 1.866 0.000 0.324 14 Y C -1.119 174.812 175.900 0.052 0.000 1.378 14 Y CA -1.561 56.564 58.100 0.042 0.000 1.077 14 Y CB 1.031 39.514 38.460 0.039 0.000 1.361 14 Y HN 0.398 nan 8.280 nan 0.000 0.459 15 Q N 1.475 121.364 119.800 0.147 0.000 2.316 15 Q HA 0.209 5.663 4.340 1.858 0.000 0.264 15 Q C -1.232 174.835 176.000 0.112 0.000 0.987 15 Q CA -0.996 54.834 55.803 0.045 0.000 0.852 15 Q CB 2.090 30.869 28.738 0.067 0.000 1.287 15 Q HN 0.678 nan 8.270 nan 0.000 0.448 16 D N 1.266 121.681 120.400 0.026 0.000 2.488 16 D HA -0.045 5.710 4.640 1.858 0.000 0.238 16 D C 0.487 176.844 176.300 0.095 0.000 1.138 16 D CA 0.220 54.267 54.000 0.078 0.000 0.873 16 D CB 1.254 42.069 40.800 0.025 0.000 1.183 16 D HN 0.753 nan 8.370 nan 0.000 0.458 17 A N 3.305 126.189 122.820 0.107 0.000 1.972 17 A HA -0.129 5.305 4.320 1.858 0.000 0.219 17 A C 2.187 179.813 177.584 0.070 0.000 1.169 17 A CA 1.394 53.479 52.037 0.080 0.000 0.635 17 A CB 0.065 19.101 19.000 0.059 0.000 0.810 17 A HN 0.555 nan 8.150 nan 0.000 0.446 18 S N -1.794 113.960 115.700 0.089 0.000 2.502 18 S HA -0.013 5.572 4.470 1.858 0.000 0.228 18 S C 1.977 176.618 174.600 0.068 0.000 1.061 18 S CA 1.205 59.476 58.200 0.118 0.000 0.935 18 S CB 0.078 63.457 63.200 0.298 0.000 0.809 18 S HN 0.857 nan 8.310 nan 0.000 0.510 19 T N -2.012 112.574 114.554 0.055 0.000 2.990 19 T HA 0.416 5.880 4.350 1.858 0.000 0.250 19 T C 1.531 176.238 174.700 0.012 0.000 1.041 19 T CA 0.974 63.082 62.100 0.012 0.000 1.010 19 T CB 0.355 69.219 68.868 -0.008 0.000 1.003 19 T HN 0.524 nan 8.240 nan 0.000 0.499 20 G N 1.730 110.544 108.800 0.024 0.000 2.184 20 G HA2 -0.099 4.976 3.960 1.858 0.000 0.264 20 G HA3 -0.099 4.976 3.960 1.858 0.000 0.264 20 G C 0.408 175.313 174.900 0.008 0.000 0.975 20 G CA 0.086 45.199 45.100 0.022 0.000 0.642 20 G HN 1.274 nan 8.290 nan 0.000 0.536 21 A N -0.218 122.601 122.820 -0.002 0.000 2.483 21 A HA 0.553 5.987 4.320 1.858 0.000 0.238 21 A C 0.703 178.261 177.584 -0.043 0.000 1.070 21 A CA 0.992 53.022 52.037 -0.013 0.000 0.770 21 A CB 0.271 19.263 19.000 -0.014 0.000 1.008 21 A HN 0.930 nan 8.150 nan 0.000 0.497 22 Q N 1.021 120.798 119.800 -0.039 0.000 2.313 22 Q HA 0.445 5.900 4.340 1.858 0.000 0.266 22 Q C -1.151 174.770 176.000 -0.131 0.000 0.989 22 Q CA 0.026 55.781 55.803 -0.079 0.000 0.890 22 Q CB 0.463 29.181 28.738 -0.034 0.000 1.200 22 Q HN 0.511 nan 8.270 nan 0.000 0.396 23 V N 3.633 123.364 119.914 -0.304 0.000 2.656 23 V HA 0.445 5.679 4.120 1.858 0.000 0.307 23 V C -0.569 175.300 176.094 -0.375 0.000 1.051 23 V CA -0.773 61.314 62.300 -0.356 0.000 0.893 23 V CB 2.331 33.835 31.823 -0.532 0.000 0.999 23 V HN 0.844 nan 8.190 nan 0.000 0.426 24 T N 4.439 118.904 114.554 -0.148 0.000 2.809 24 T HA 0.442 5.907 4.350 1.858 0.000 0.284 24 T C -0.256 174.374 174.700 -0.118 0.000 0.992 24 T CA -0.485 61.561 62.100 -0.090 0.000 0.957 24 T CB 1.207 70.001 68.868 -0.123 0.000 0.942 24 T HN 0.639 nan 8.240 nan 0.000 0.439 25 R N 3.429 123.907 120.500 -0.036 0.000 2.265 25 R HA 0.396 5.850 4.340 1.858 0.000 0.314 25 R C 0.512 176.554 176.300 -0.430 0.000 1.053 25 R CA -0.406 55.471 56.100 -0.373 0.000 0.931 25 R CB 0.311 30.478 30.300 -0.221 0.000 1.024 25 R HN 0.652 nan 8.270 nan 0.000 0.457 26 L N 2.537 123.383 121.223 -0.627 0.000 2.463 26 L HA 0.144 5.599 4.340 1.858 0.000 0.219 26 L C 0.609 177.273 176.870 -0.343 0.000 1.088 26 L CA 0.236 54.672 54.840 -0.672 0.000 0.849 26 L CB 0.360 41.920 42.059 -0.832 0.000 1.012 26 L HN 0.705 nan 8.230 nan 0.000 0.468 27 T N -2.690 111.636 114.554 -0.381 0.000 2.907 27 T HA 0.527 5.992 4.350 1.858 0.000 0.292 27 T C -2.904 171.688 174.700 -0.180 0.000 1.043 27 T CA -2.151 59.801 62.100 -0.246 0.000 1.003 27 T CB 2.252 70.911 68.868 -0.348 0.000 1.084 27 T HN -0.251 nan 8.240 nan 0.000 0.483 28 P HA 0.321 nan 4.420 nan 0.000 0.287 28 P C -2.226 175.010 177.300 -0.107 0.000 1.281 28 P CA -1.890 61.174 63.100 -0.060 0.000 0.781 28 P CB 0.872 32.583 31.700 0.019 0.000 0.903 29 P HA -0.039 nan 4.420 nan 0.000 0.253 29 P C 0.457 177.721 177.300 -0.060 0.000 1.281 29 P CA 0.658 63.715 63.100 -0.072 0.000 0.792 29 P CB -0.032 31.679 31.700 0.018 0.000 1.193 30 D N -0.739 119.625 120.400 -0.059 0.000 2.339 30 D HA 0.027 5.781 4.640 1.858 0.000 0.217 30 D C 0.099 176.343 176.300 -0.092 0.000 1.050 30 D CA -0.134 53.839 54.000 -0.043 0.000 0.856 30 D CB 0.110 40.901 40.800 -0.015 0.000 0.922 30 D HN -0.019 nan 8.370 nan 0.000 0.518 31 V N 0.890 120.691 119.914 -0.188 0.000 2.531 31 V HA 0.219 5.454 4.120 1.858 0.000 0.301 31 V C 0.103 175.950 176.094 -0.411 0.000 1.034 31 V CA -0.858 61.238 62.300 -0.340 0.000 0.865 31 V CB 1.816 33.267 31.823 -0.619 0.000 0.995 31 V HN -0.059 nan 8.190 nan 0.000 0.424 32 T N 4.345 118.660 114.554 -0.400 0.000 2.784 32 T HA 0.236 5.700 4.350 1.858 0.000 0.291 32 T C -0.135 174.189 174.700 -0.628 0.000 0.942 32 T CA 0.250 62.042 62.100 -0.514 0.000 1.161 32 T CB -0.297 68.263 68.868 -0.512 0.000 0.885 32 T HN 0.776 nan 8.240 nan 0.000 0.534 33 C N 4.084 123.080 119.300 -0.508 0.000 2.712 33 C HA 0.797 6.371 4.460 1.858 0.000 0.308 33 C C -0.248 174.552 174.990 -0.317 0.000 1.201 33 C CA -1.005 57.771 59.018 -0.403 0.000 1.554 33 C CB 0.996 28.573 27.740 -0.271 0.000 2.117 33 C HN 1.163 nan 8.230 nan 0.000 0.480 34 H N -0.680 118.199 119.070 -0.319 0.000 3.012 34 H HA 0.781 6.451 4.556 1.857 0.000 0.367 34 H C -0.583 174.631 175.328 -0.189 0.000 1.211 34 H CA -0.916 54.960 56.048 -0.287 0.000 1.139 34 H CB 0.681 30.219 29.762 -0.373 0.000 1.838 34 H HN 0.663 nan 8.280 nan 0.000 0.550 35 R N 1.119 121.598 120.500 -0.036 0.000 2.649 35 R HA 0.245 5.700 4.340 1.858 0.000 0.270 35 R C -0.158 176.190 176.300 0.080 0.000 1.105 35 R CA -0.248 55.847 56.100 -0.008 0.000 1.193 35 R CB 0.060 30.395 30.300 0.058 0.000 1.120 35 R HN 0.974 nan 8.270 nan 0.000 0.561 36 N N -0.724 118.004 118.700 0.046 0.000 2.322 36 N HA 0.031 5.885 4.740 1.858 0.000 0.270 36 N C -0.829 174.766 175.510 0.142 0.000 1.286 36 N CA -0.856 52.224 53.050 0.051 0.000 0.948 36 N CB 0.190 38.726 38.487 0.082 0.000 1.164 36 N HN 0.408 nan 8.380 nan 0.000 0.551 37 Y N 0.323 120.645 120.300 0.037 0.000 2.597 37 Y HA -0.014 5.650 4.550 1.856 0.000 0.336 37 Y C 1.150 176.797 175.900 -0.422 0.000 1.216 37 Y CA -0.790 57.114 58.100 -0.326 0.000 1.463 37 Y CB -0.138 37.951 38.460 -0.618 0.000 1.303 37 Y HN 0.540 nan 8.280 nan 0.000 0.576 38 F N 0.324 120.240 119.950 -0.056 0.000 2.333 38 F HA -0.162 5.481 4.527 1.860 0.000 0.300 38 F C 1.365 177.238 175.800 0.123 0.000 1.083 38 F CA 0.648 58.684 58.000 0.059 0.000 1.395 38 F CB -1.351 37.690 39.000 0.069 0.000 1.056 38 F HN 0.483 nan 8.300 nan 0.000 0.529 39 Y N -0.710 119.408 120.300 -0.303 0.000 2.511 39 Y HA 0.370 6.034 4.550 1.856 0.000 0.279 39 Y C 0.494 176.459 175.900 0.108 0.000 1.157 39 Y CA -0.833 57.259 58.100 -0.013 0.000 1.300 39 Y CB -0.929 37.473 38.460 -0.097 0.000 1.052 39 Y HN 0.033 nan 8.280 nan 0.000 0.529 40 Q N 2.486 122.184 119.800 -0.169 0.000 2.257 40 Q HA 0.159 5.614 4.340 1.858 0.000 0.255 40 Q C -0.675 175.423 176.000 0.164 0.000 0.920 40 Q CA -0.562 55.252 55.803 0.019 0.000 0.927 40 Q CB 2.243 30.995 28.738 0.024 0.000 1.229 40 Q HN 0.372 nan 8.270 nan 0.000 0.433 41 K N 1.677 122.217 120.400 0.233 0.000 2.436 41 K HA -0.007 5.427 4.320 1.858 0.000 0.282 41 K C 0.521 177.258 176.600 0.230 0.000 1.044 41 K CA 0.100 56.546 56.287 0.265 0.000 1.028 41 K CB 0.144 32.814 32.500 0.282 0.000 0.919 41 K HN 0.877 nan 8.250 nan 0.000 0.474 42 C N 3.342 122.749 119.300 0.180 0.000 3.449 42 C HA 0.416 5.991 4.460 1.858 0.000 0.404 42 C C 0.158 175.100 174.990 -0.080 0.000 1.383 42 C CA -0.890 58.144 59.018 0.026 0.000 1.936 42 C CB -0.684 27.007 27.740 -0.081 0.000 2.738 42 C HN 0.585 nan 8.230 nan 0.000 0.663 43 F N 3.767 123.803 119.950 0.143 0.000 2.385 43 F HA 0.503 6.150 4.527 1.867 0.000 0.336 43 F C 1.378 177.248 175.800 0.117 0.000 1.100 43 F CA 0.037 58.111 58.000 0.123 0.000 1.116 43 F CB 1.074 40.148 39.000 0.124 0.000 1.166 43 F HN 0.174 nan 8.300 nan 0.000 0.511 44 T N -0.291 114.437 114.554 0.290 0.000 2.802 44 T HA 0.176 5.641 4.350 1.858 0.000 0.305 44 T C 1.344 176.160 174.700 0.194 0.000 1.053 44 T CA -0.592 61.628 62.100 0.200 0.000 1.058 44 T CB 0.696 69.651 68.868 0.144 0.000 0.988 44 T HN 0.652 nan 8.240 nan 0.000 0.539 45 R N 0.860 121.443 120.500 0.139 0.000 2.105 45 R HA -0.094 5.361 4.340 1.858 0.000 0.239 45 R C 1.809 178.155 176.300 0.075 0.000 1.135 45 R CA 1.697 57.859 56.100 0.104 0.000 0.967 45 R CB -0.341 30.006 30.300 0.078 0.000 0.861 45 R HN 0.867 nan 8.270 nan 0.000 0.442 46 D N -0.913 119.532 120.400 0.076 0.000 2.340 46 D HA 0.018 5.773 4.640 1.858 0.000 0.220 46 D C 1.061 177.397 176.300 0.060 0.000 1.039 46 D CA 0.785 54.818 54.000 0.054 0.000 0.866 46 D CB 0.147 40.975 40.800 0.047 0.000 0.913 46 D HN 0.279 nan 8.370 nan 0.000 0.523 47 G N 0.372 109.231 108.800 0.098 0.000 2.162 47 G HA2 -0.367 4.707 3.960 1.858 0.000 0.260 47 G HA3 -0.367 4.707 3.960 1.858 0.000 0.260 47 G C 1.084 176.088 174.900 0.174 0.000 0.976 47 G CA 0.969 46.126 45.100 0.096 0.000 0.655 47 G HN 0.692 nan 8.290 nan 0.000 0.533 48 S N -1.418 114.379 115.700 0.162 0.000 2.503 48 S HA 0.393 5.978 4.470 1.858 0.000 0.217 48 S C 0.826 175.529 174.600 0.172 0.000 0.999 48 S CA 1.007 59.294 58.200 0.146 0.000 0.914 48 S CB 0.568 63.825 63.200 0.096 0.000 0.782 48 S HN 0.558 nan 8.310 nan 0.000 0.520 49 K N 0.322 120.840 120.400 0.196 0.000 2.385 49 K HA 0.678 6.112 4.320 1.858 0.000 0.248 49 K C -1.951 174.737 176.600 0.147 0.000 0.955 49 K CA -0.831 55.551 56.287 0.158 0.000 0.816 49 K CB 2.149 34.715 32.500 0.109 0.000 1.250 49 K HN 0.147 nan 8.250 nan 0.000 0.434 50 L N 3.018 124.281 121.223 0.067 0.000 2.439 50 L HA 0.415 5.870 4.340 1.858 0.000 0.270 50 L C -1.689 175.204 176.870 0.038 0.000 0.972 50 L CA -0.847 53.926 54.840 -0.112 0.000 0.836 50 L CB 1.569 43.468 42.059 -0.266 0.000 1.255 50 L HN 0.580 nan 8.230 nan 0.000 0.404 51 L N 6.297 127.511 121.223 -0.015 0.000 2.367 51 L HA 0.664 6.118 4.340 1.858 0.000 0.275 51 L C -0.756 176.201 176.870 0.145 0.000 1.129 51 L CA 0.463 55.336 54.840 0.055 0.000 0.839 51 L CB 0.306 42.364 42.059 -0.003 0.000 1.133 51 L HN 0.656 nan 8.230 nan 0.000 0.453 52 F N 2.058 121.984 119.950 -0.040 0.000 2.745 52 F HA 0.857 6.499 4.527 1.860 0.000 0.316 52 F C -0.236 175.433 175.800 -0.219 0.000 1.155 52 F CA -0.794 57.100 58.000 -0.176 0.000 0.937 52 F CB 0.998 39.856 39.000 -0.238 0.000 1.361 52 F HN 0.611 nan 8.300 nan 0.000 0.472 53 G N -0.253 108.184 108.800 -0.605 0.000 2.379 53 G HA2 0.622 5.697 3.960 1.858 0.000 0.327 53 G HA3 0.622 5.697 3.960 1.858 0.000 0.327 53 G C -1.034 173.528 174.900 -0.563 0.000 1.145 53 G CA -0.662 43.950 45.100 -0.814 0.000 0.905 53 G HN 1.212 nan 8.290 nan 0.000 0.466 54 G N -0.893 107.702 108.800 -0.342 0.000 2.690 54 G HA2 0.635 5.710 3.960 1.858 0.000 0.293 54 G HA3 0.635 5.710 3.960 1.858 0.000 0.293 54 G C -0.020 174.738 174.900 -0.235 0.000 1.399 54 G CA 0.204 45.078 45.100 -0.377 0.000 0.890 54 G HN 1.199 nan 8.290 nan 0.000 0.485 55 A N 0.222 122.751 122.820 -0.485 0.000 2.500 55 A HA 0.487 5.922 4.320 1.858 0.000 0.267 55 A C 1.231 178.750 177.584 -0.108 0.000 1.290 55 A CA -0.234 51.704 52.037 -0.165 0.000 0.928 55 A CB -0.408 18.507 19.000 -0.142 0.000 1.066 55 A HN 0.504 nan 8.150 nan 0.000 0.516 56 F N 0.053 119.994 119.950 -0.014 0.000 2.126 56 F HA -0.173 5.468 4.527 1.856 0.000 0.299 56 F C 1.970 177.817 175.800 0.078 0.000 1.096 56 F CA 1.751 59.752 58.000 0.001 0.000 1.255 56 F CB -0.138 38.824 39.000 -0.063 0.000 0.997 56 F HN 0.287 nan 8.300 nan 0.000 0.479 57 D N -1.259 119.336 120.400 0.325 0.000 2.355 57 D HA 0.155 5.910 4.640 1.858 0.000 0.218 57 D C 1.759 178.148 176.300 0.148 0.000 1.004 57 D CA 1.210 55.337 54.000 0.211 0.000 0.880 57 D CB 0.114 41.027 40.800 0.188 0.000 0.911 57 D HN 0.338 nan 8.370 nan 0.000 0.528 58 G N -0.114 108.778 108.800 0.152 0.000 2.793 58 G HA2 -0.175 4.899 3.960 1.858 0.000 0.197 58 G HA3 -0.175 4.899 3.960 1.858 0.000 0.197 58 G C -1.951 173.048 174.900 0.165 0.000 2.112 58 G CA -0.122 45.055 45.100 0.128 0.000 1.556 58 G HN 0.335 nan 8.290 nan 0.000 0.534 59 P HA 0.505 nan 4.420 nan 0.000 0.293 59 P C -0.910 176.609 177.300 0.364 0.000 1.304 59 P CA -0.549 62.655 63.100 0.174 0.000 0.767 59 P CB 0.394 32.144 31.700 0.083 0.000 1.247 60 W N 0.761 122.067 121.300 0.009 0.000 2.331 60 W HA 0.367 6.143 4.660 1.860 0.000 0.306 60 W C 0.266 176.729 176.519 -0.092 0.000 1.162 60 W CA -0.060 57.270 57.345 -0.025 0.000 1.232 60 W CB -0.643 28.817 29.460 0.001 0.000 1.235 60 W HN 0.214 nan 8.180 nan 0.000 0.479 61 N N 1.231 119.980 118.700 0.082 0.000 2.509 61 N HA 0.322 6.176 4.740 1.858 0.000 0.280 61 N C -1.337 173.961 175.510 -0.353 0.000 1.306 61 N CA -0.939 52.022 53.050 -0.148 0.000 0.782 61 N CB 1.427 39.822 38.487 -0.152 0.000 1.493 61 N HN 0.116 nan 8.380 nan 0.000 0.498 62 Y N 0.366 120.415 120.300 -0.419 0.000 2.309 62 Y HA 0.296 5.960 4.550 1.857 0.000 0.327 62 Y C -0.284 175.169 175.900 -0.746 0.000 1.172 62 Y CA 0.354 58.157 58.100 -0.495 0.000 1.280 62 Y CB 0.523 38.684 38.460 -0.498 0.000 1.234 62 Y HN 0.343 nan 8.280 nan 0.000 0.512 63 Y N 1.791 121.799 120.300 -0.486 0.000 2.545 63 Y HA 0.517 6.181 4.550 1.857 0.000 0.348 63 Y C -1.165 174.530 175.900 -0.342 0.000 1.002 63 Y CA -1.217 56.563 58.100 -0.533 0.000 1.039 63 Y CB 1.763 39.636 38.460 -0.978 0.000 1.271 63 Y HN 0.368 nan 8.280 nan 0.000 0.467 64 L N 3.684 124.912 121.223 0.008 0.000 2.305 64 L HA 0.565 6.019 4.340 1.858 0.000 0.284 64 L C -1.570 175.423 176.870 0.206 0.000 1.013 64 L CA -0.719 54.177 54.840 0.092 0.000 0.819 64 L CB 1.096 43.166 42.059 0.017 0.000 1.227 64 L HN 0.580 nan 8.230 nan 0.000 0.417 65 L N 4.970 126.374 121.223 0.302 0.000 2.264 65 L HA 0.435 5.890 4.340 1.858 0.000 0.289 65 L C -0.448 176.523 176.870 0.168 0.000 1.044 65 L CA 0.086 55.087 54.840 0.269 0.000 0.807 65 L CB 0.994 43.196 42.059 0.238 0.000 1.192 65 L HN 0.583 nan 8.230 nan 0.000 0.425 66 D N 4.750 125.227 120.400 0.129 0.000 2.336 66 D HA 0.091 5.845 4.640 1.858 0.000 0.249 66 D C 0.964 177.346 176.300 0.137 0.000 1.213 66 D CA 0.024 54.086 54.000 0.103 0.000 0.870 66 D CB 0.931 41.762 40.800 0.051 0.000 1.076 66 D HN 0.698 nan 8.370 nan 0.000 0.483 67 L N 3.452 124.786 121.223 0.185 0.000 2.395 67 L HA -0.039 5.416 4.340 1.858 0.000 0.218 67 L C 1.673 178.669 176.870 0.210 0.000 1.130 67 L CA 0.516 55.532 54.840 0.294 0.000 0.826 67 L CB -0.167 42.050 42.059 0.265 0.000 0.941 67 L HN 0.347 nan 8.230 nan 0.000 0.451 68 N N -1.533 117.224 118.700 0.095 0.000 2.336 68 N HA -0.096 5.758 4.740 1.858 0.000 0.177 68 N C 1.688 177.171 175.510 -0.045 0.000 1.018 68 N CA 1.009 54.079 53.050 0.034 0.000 0.878 68 N CB 0.201 38.707 38.487 0.032 0.000 0.997 68 N HN -0.015 nan 8.380 nan 0.000 0.433 69 T N -0.294 114.227 114.554 -0.055 0.000 3.057 69 T HA 0.056 5.521 4.350 1.858 0.000 0.254 69 T C 0.059 174.646 174.700 -0.188 0.000 1.094 69 T CA 0.221 62.264 62.100 -0.095 0.000 1.088 69 T CB 0.041 68.879 68.868 -0.051 0.000 0.934 69 T HN 0.171 nan 8.240 nan 0.000 0.497 70 Q N -0.080 119.571 119.800 -0.248 0.000 2.481 70 Q HA -0.125 5.329 4.340 1.858 0.000 0.258 70 Q C -0.636 175.245 176.000 -0.198 0.000 0.961 70 Q CA 0.048 55.590 55.803 -0.436 0.000 1.121 70 Q CB -2.083 26.118 28.738 -0.894 0.000 1.503 70 Q HN 0.334 nan 8.270 nan 0.000 0.544 71 V N 0.528 120.388 119.914 -0.091 0.000 2.427 71 V HA 0.675 5.909 4.120 1.858 0.000 0.286 71 V C 0.369 176.473 176.094 0.017 0.000 1.034 71 V CA 0.048 62.316 62.300 -0.053 0.000 0.893 71 V CB 1.625 33.418 31.823 -0.050 0.000 0.982 71 V HN 0.297 nan 8.190 nan 0.000 0.452 72 A N 3.653 126.485 122.820 0.020 0.000 2.292 72 A HA 0.731 6.166 4.320 1.858 0.000 0.319 72 A C 0.151 177.789 177.584 0.090 0.000 1.206 72 A CA -0.382 51.727 52.037 0.119 0.000 0.835 72 A CB 0.657 19.750 19.000 0.155 0.000 1.164 72 A HN 0.739 nan 8.150 nan 0.000 0.505 73 T N 2.561 117.174 114.554 0.099 0.000 2.771 73 T HA 0.318 5.782 4.350 1.858 0.000 0.281 73 T C 0.044 174.723 174.700 -0.036 0.000 0.982 73 T CA -0.195 61.921 62.100 0.026 0.000 0.978 73 T CB 1.042 69.898 68.868 -0.019 0.000 0.930 73 T HN 0.734 nan 8.240 nan 0.000 0.447 74 Q N 3.297 123.016 119.800 -0.135 0.000 2.286 74 Q HA 0.223 5.677 4.340 1.858 0.000 0.267 74 Q C 0.336 176.091 176.000 -0.408 0.000 1.028 74 Q CA -0.118 55.346 55.803 -0.566 0.000 0.901 74 Q CB 0.363 28.849 28.738 -0.419 0.000 1.183 74 Q HN 0.700 nan 8.270 nan 0.000 0.392 75 L N 2.520 123.453 121.223 -0.484 0.000 2.316 75 L HA 0.157 5.612 4.340 1.858 0.000 0.207 75 L C 1.024 177.726 176.870 -0.280 0.000 1.070 75 L CA 0.540 55.192 54.840 -0.312 0.000 0.820 75 L CB 0.199 42.082 42.059 -0.293 0.000 0.992 75 L HN 0.683 nan 8.230 nan 0.000 0.466 76 T N -1.662 112.694 114.554 -0.329 0.000 2.916 76 T HA 0.607 6.071 4.350 1.858 0.000 0.292 76 T C -0.752 173.833 174.700 -0.191 0.000 1.064 76 T CA -0.780 61.179 62.100 -0.234 0.000 1.011 76 T CB 2.770 71.451 68.868 -0.312 0.000 1.152 76 T HN 0.258 nan 8.240 nan 0.000 0.510 77 E N -0.086 120.061 120.200 -0.088 0.000 2.408 77 E HA 0.687 6.152 4.350 1.858 0.000 0.275 77 E C 0.003 176.606 176.600 0.005 0.000 0.935 77 E CA -1.228 55.143 56.400 -0.048 0.000 0.775 77 E CB 1.499 31.174 29.700 -0.042 0.000 1.277 77 E HN 1.497 nan 8.360 nan 0.000 0.455 78 G N -0.220 108.591 108.800 0.019 0.000 2.566 78 G HA2 -0.206 4.868 3.960 1.858 0.000 0.599 78 G HA3 -0.206 4.868 3.960 1.858 0.000 0.599 78 G C 0.006 174.932 174.900 0.045 0.000 1.292 78 G CA -0.265 44.856 45.100 0.035 0.000 0.922 78 G HN 0.383 nan 8.290 nan 0.000 0.514 79 R N -0.358 120.168 120.500 0.042 0.000 2.334 79 R HA 0.420 5.875 4.340 1.858 0.000 0.216 79 R C 1.917 178.239 176.300 0.038 0.000 0.905 79 R CA 1.238 57.357 56.100 0.032 0.000 1.064 79 R CB 0.742 31.053 30.300 0.018 0.000 1.046 79 R HN 1.759 nan 8.270 nan 0.000 0.508 80 G N 0.386 109.228 108.800 0.070 0.000 3.899 80 G HA2 0.133 5.207 3.960 1.858 0.000 0.293 80 G HA3 0.133 5.207 3.960 1.858 0.000 0.293 80 G C -0.683 174.310 174.900 0.154 0.000 1.054 80 G CA -0.370 44.784 45.100 0.090 0.000 0.846 80 G HN 0.224 nan 8.290 nan 0.000 0.525 81 D N 0.988 121.489 120.400 0.169 0.000 2.350 81 D HA 0.077 5.832 4.640 1.858 0.000 0.249 81 D C -0.142 176.302 176.300 0.240 0.000 1.119 81 D CA -0.107 54.050 54.000 0.261 0.000 0.886 81 D CB 1.329 42.202 40.800 0.122 0.000 1.195 81 D HN 0.085 nan 8.370 nan 0.000 0.437 82 N N 1.073 119.982 118.700 0.349 0.000 2.437 82 N HA 0.002 5.857 4.740 1.858 0.000 0.243 82 N C 0.396 176.103 175.510 0.329 0.000 1.041 82 N CA -0.177 53.083 53.050 0.351 0.000 0.940 82 N CB 0.619 39.327 38.487 0.369 0.000 1.133 82 N HN 0.257 nan 8.380 nan 0.000 0.506 83 T N 0.754 115.388 114.554 0.134 0.000 3.169 83 T HA 0.143 5.608 4.350 1.858 0.000 0.250 83 T C 1.083 175.662 174.700 -0.202 0.000 1.111 83 T CA 0.214 62.065 62.100 -0.416 0.000 1.010 83 T CB -0.390 68.177 68.868 -0.502 0.000 0.984 83 T HN 0.327 nan 8.240 nan 0.000 0.537 84 F N 1.354 121.337 119.950 0.056 0.000 2.500 84 F HA 0.429 6.070 4.527 1.857 0.000 0.285 84 F C 2.515 178.176 175.800 -0.231 0.000 1.088 84 F CA 0.043 57.877 58.000 -0.278 0.000 1.432 84 F CB -0.415 38.063 39.000 -0.870 0.000 1.131 84 F HN 0.299 nan 8.300 nan 0.000 0.582 85 G N -0.001 108.968 108.800 0.282 0.000 2.813 85 G HA2 0.187 5.262 3.960 1.858 0.000 0.209 85 G HA3 0.187 5.262 3.960 1.858 0.000 0.209 85 G C 0.993 176.172 174.900 0.466 0.000 1.150 85 G CA 0.369 45.720 45.100 0.419 0.000 0.785 85 G HN 0.386 nan 8.290 nan 0.000 0.535 86 G N 0.066 109.127 108.800 0.435 0.000 2.527 86 G HA2 0.489 5.564 3.960 1.858 0.000 0.248 86 G HA3 0.489 5.564 3.960 1.858 0.000 0.248 86 G C -0.653 174.403 174.900 0.259 0.000 1.231 86 G CA -0.392 44.843 45.100 0.226 0.000 0.838 86 G HN 0.458 nan 8.290 nan 0.000 0.570 87 F N -0.825 119.177 119.950 0.086 0.000 2.631 87 F HA 0.671 6.312 4.527 1.857 0.000 0.308 87 F C -0.876 174.999 175.800 0.124 0.000 1.097 87 F CA -1.716 56.347 58.000 0.106 0.000 0.952 87 F CB 1.192 40.282 39.000 0.150 0.000 1.307 87 F HN 0.358 nan 8.300 nan 0.000 0.450 88 L N 2.738 124.123 121.223 0.271 0.000 2.395 88 L HA 0.472 5.926 4.340 1.858 0.000 0.269 88 L C 0.638 177.739 176.870 0.385 0.000 1.133 88 L CA -0.838 54.120 54.840 0.197 0.000 0.812 88 L CB 1.546 43.695 42.059 0.151 0.000 1.125 88 L HN 0.944 nan 8.230 nan 0.000 0.452 89 S N 1.613 117.503 115.700 0.317 0.000 2.589 89 S HA 0.182 5.766 4.470 1.858 0.000 0.265 89 S C -1.896 172.856 174.600 0.253 0.000 1.342 89 S CA -1.058 57.365 58.200 0.372 0.000 1.005 89 S CB 0.705 64.107 63.200 0.337 0.000 0.909 89 S HN 0.422 nan 8.310 nan 0.000 0.555 90 P HA -0.084 nan 4.420 nan 0.000 0.216 90 P C 0.437 177.819 177.300 0.136 0.000 1.150 90 P CA 1.244 64.442 63.100 0.163 0.000 0.843 90 P CB -0.076 31.703 31.700 0.133 0.000 0.787 91 D N -1.102 119.372 120.400 0.124 0.000 2.336 91 D HA -0.044 5.711 4.640 1.858 0.000 0.229 91 D C 0.099 176.449 176.300 0.083 0.000 1.061 91 D CA 0.473 54.529 54.000 0.093 0.000 0.875 91 D CB -0.507 40.340 40.800 0.078 0.000 0.904 91 D HN 0.127 nan 8.370 nan 0.000 0.525 92 D N 0.611 121.071 120.400 0.099 0.000 3.076 92 D HA -0.172 5.583 4.640 1.858 0.000 0.218 92 D C 0.482 176.808 176.300 0.044 0.000 1.156 92 D CA 1.202 55.249 54.000 0.080 0.000 0.921 92 D CB -1.038 39.807 40.800 0.076 0.000 1.113 92 D HN 0.481 nan 8.370 nan 0.000 0.418 93 D N -0.835 119.588 120.400 0.037 0.000 2.398 93 D HA 0.391 6.146 4.640 1.858 0.000 0.210 93 D C 0.570 176.842 176.300 -0.047 0.000 1.094 93 D CA 0.450 54.450 54.000 0.001 0.000 0.839 93 D CB 0.315 41.121 40.800 0.010 0.000 0.963 93 D HN 0.368 nan 8.370 nan 0.000 0.506 94 A N 0.123 122.908 122.820 -0.058 0.000 2.539 94 A HA 0.637 6.072 4.320 1.858 0.000 0.296 94 A C -1.843 175.599 177.584 -0.236 0.000 1.073 94 A CA -0.917 51.001 52.037 -0.197 0.000 0.700 94 A CB 1.620 20.440 19.000 -0.300 0.000 1.296 94 A HN 0.160 nan 8.150 nan 0.000 0.405 95 L N 0.861 121.857 121.223 -0.379 0.000 2.322 95 L HA 0.880 6.334 4.340 1.858 0.000 0.281 95 L C -1.740 174.767 176.870 -0.604 0.000 1.014 95 L CA -0.336 54.259 54.840 -0.408 0.000 0.815 95 L CB 0.758 42.580 42.059 -0.395 0.000 1.247 95 L HN 0.509 nan 8.230 nan 0.000 0.421 96 F N 5.939 125.543 119.950 -0.578 0.000 2.458 96 F HA 0.676 6.317 4.527 1.857 0.000 0.336 96 F C -0.430 175.157 175.800 -0.356 0.000 1.114 96 F CA -0.154 57.504 58.000 -0.570 0.000 0.987 96 F CB 1.467 39.859 39.000 -1.013 0.000 1.130 96 F HN 0.590 nan 8.300 nan 0.000 0.458 97 Y N -0.081 120.139 120.300 -0.134 0.000 2.689 97 Y HA 0.762 6.426 4.550 1.858 0.000 0.333 97 Y C -2.196 173.758 175.900 0.091 0.000 1.208 97 Y CA -1.860 56.240 58.100 -0.001 0.000 1.055 97 Y CB 0.551 38.964 38.460 -0.078 0.000 1.304 97 Y HN 0.230 nan 8.280 nan 0.000 0.455 98 V N 2.732 122.705 119.914 0.097 0.000 2.398 98 V HA 0.451 5.686 4.120 1.858 0.000 0.286 98 V C -0.356 175.760 176.094 0.038 0.000 1.026 98 V CA -0.868 61.422 62.300 -0.016 0.000 0.868 98 V CB 1.252 33.194 31.823 0.198 0.000 0.982 98 V HN 0.720 nan 8.190 nan 0.000 0.443 99 K N 2.896 123.220 120.400 -0.128 0.000 2.221 99 K HA 0.326 5.761 4.320 1.858 0.000 0.258 99 K C -0.369 176.256 176.600 0.041 0.000 0.944 99 K CA -0.467 55.842 56.287 0.036 0.000 0.823 99 K CB 0.991 33.477 32.500 -0.024 0.000 1.113 99 K HN 0.775 nan 8.250 nan 0.000 0.431 100 D N 2.726 123.177 120.400 0.086 0.000 2.837 100 D HA -0.199 5.555 4.640 1.858 0.000 0.230 100 D C 0.725 177.065 176.300 0.067 0.000 1.152 100 D CA 1.591 55.631 54.000 0.066 0.000 0.736 100 D CB -1.154 39.670 40.800 0.039 0.000 1.084 100 D HN 1.073 nan 8.370 nan 0.000 0.429 101 G N 0.328 109.186 108.800 0.096 0.000 2.302 101 G HA2 -0.457 4.618 3.960 1.858 0.000 0.263 101 G HA3 -0.457 4.618 3.960 1.858 0.000 0.263 101 G C 1.067 176.030 174.900 0.105 0.000 0.995 101 G CA 1.289 46.453 45.100 0.108 0.000 0.622 101 G HN 0.676 nan 8.290 nan 0.000 0.538 102 R N -1.155 119.379 120.500 0.056 0.000 2.507 102 R HA 0.208 5.662 4.340 1.858 0.000 0.230 102 R C -0.157 176.109 176.300 -0.057 0.000 0.897 102 R CA 0.017 56.132 56.100 0.025 0.000 1.006 102 R CB 0.147 30.447 30.300 0.000 0.000 1.341 102 R HN 0.239 nan 8.270 nan 0.000 0.604 103 N N 2.691 121.343 118.700 -0.081 0.000 2.485 103 N HA 0.143 5.998 4.740 1.858 0.000 0.243 103 N C -1.138 174.248 175.510 -0.206 0.000 0.987 103 N CA -0.334 52.626 53.050 -0.150 0.000 0.940 103 N CB 1.824 40.230 38.487 -0.135 0.000 1.122 103 N HN 0.111 nan 8.380 nan 0.000 0.509 104 L N 4.149 125.239 121.223 -0.221 0.000 2.369 104 L HA 0.300 5.754 4.340 1.858 0.000 0.279 104 L C -0.512 176.232 176.870 -0.210 0.000 1.108 104 L CA 0.274 54.967 54.840 -0.245 0.000 0.852 104 L CB 0.074 41.944 42.059 -0.315 0.000 1.169 104 L HN 0.371 nan 8.230 nan 0.000 0.452 105 M N 6.091 125.488 119.600 -0.338 0.000 2.472 105 M HA 0.464 6.059 4.480 1.858 0.000 0.331 105 M C -0.197 175.942 176.300 -0.269 0.000 1.170 105 M CA -0.428 54.663 55.300 -0.349 0.000 1.009 105 M CB 1.660 33.873 32.600 -0.645 0.000 1.672 105 M HN 0.496 nan 8.290 nan 0.000 0.453 106 R N 1.268 121.597 120.500 -0.284 0.000 2.437 106 R HA 0.685 6.139 4.340 1.858 0.000 0.310 106 R C -1.793 174.295 176.300 -0.354 0.000 0.955 106 R CA -0.417 55.347 56.100 -0.559 0.000 0.851 106 R CB 1.298 31.252 30.300 -0.576 0.000 1.161 106 R HN 0.577 nan 8.270 nan 0.000 0.446 107 V N 4.285 123.980 119.914 -0.365 0.000 2.370 107 V HA 0.122 5.357 4.120 1.858 0.000 0.283 107 V C 0.038 175.986 176.094 -0.244 0.000 1.023 107 V CA -0.807 61.362 62.300 -0.219 0.000 0.857 107 V CB 1.437 33.163 31.823 -0.162 0.000 0.985 107 V HN 0.741 nan 8.190 nan 0.000 0.443 108 D N 4.092 124.388 120.400 -0.174 0.000 2.358 108 D HA 0.111 5.866 4.640 1.858 0.000 0.258 108 D C 0.953 177.183 176.300 -0.116 0.000 1.223 108 D CA 0.026 53.944 54.000 -0.135 0.000 0.886 108 D CB 1.366 42.108 40.800 -0.096 0.000 1.120 108 D HN 0.489 nan 8.370 nan 0.000 0.482 109 L N 3.499 124.657 121.223 -0.108 0.000 2.376 109 L HA -0.093 5.362 4.340 1.858 0.000 0.219 109 L C 2.340 179.170 176.870 -0.065 0.000 1.133 109 L CA 0.585 55.371 54.840 -0.091 0.000 0.816 109 L CB -0.135 41.877 42.059 -0.078 0.000 0.933 109 L HN 0.444 nan 8.230 nan 0.000 0.449 110 A N 0.099 122.886 122.820 -0.055 0.000 1.874 110 A HA -0.135 5.299 4.320 1.858 0.000 0.214 110 A C 2.374 179.931 177.584 -0.045 0.000 1.189 110 A CA 1.842 53.854 52.037 -0.041 0.000 0.615 110 A CB -0.565 18.417 19.000 -0.031 0.000 0.830 110 A HN 0.431 nan 8.150 nan 0.000 0.443 111 T N -3.999 110.524 114.554 -0.051 0.000 3.037 111 T HA 0.303 5.768 4.350 1.858 0.000 0.252 111 T C 0.837 175.503 174.700 -0.057 0.000 1.073 111 T CA 0.663 62.734 62.100 -0.048 0.000 1.091 111 T CB -0.312 68.530 68.868 -0.044 0.000 0.935 111 T HN 0.670 nan 8.240 nan 0.000 0.488 112 L N -0.203 120.977 121.223 -0.072 0.000 4.696 112 L HA -0.174 5.281 4.340 1.858 0.000 0.425 112 L C -0.103 176.723 176.870 -0.072 0.000 1.115 112 L CA 0.431 55.221 54.840 -0.083 0.000 0.996 112 L CB -2.153 39.855 42.059 -0.085 0.000 2.077 112 L HN 0.465 nan 8.230 nan 0.000 0.792 113 E N 1.414 121.575 120.200 -0.065 0.000 2.392 113 E HA 0.232 5.696 4.350 1.858 0.000 0.264 113 E C 0.273 176.832 176.600 -0.068 0.000 1.024 113 E CA 0.123 56.489 56.400 -0.057 0.000 0.903 113 E CB 0.555 30.225 29.700 -0.050 0.000 0.963 113 E HN 0.235 nan 8.360 nan 0.000 0.432 114 E N 2.108 122.276 120.200 -0.054 0.000 2.207 114 E HA 0.351 5.815 4.350 1.858 0.000 0.270 114 E C -0.784 175.777 176.600 -0.065 0.000 0.927 114 E CA -0.862 55.502 56.400 -0.060 0.000 0.799 114 E CB 1.640 31.329 29.700 -0.018 0.000 1.172 114 E HN 0.251 nan 8.360 nan 0.000 0.404 115 N N 0.791 119.439 118.700 -0.086 0.000 2.249 115 N HA 0.182 6.037 4.740 1.858 0.000 0.296 115 N C -1.649 173.811 175.510 -0.084 0.000 1.051 115 N CA -0.695 52.312 53.050 -0.072 0.000 0.815 115 N CB 2.032 40.482 38.487 -0.062 0.000 1.487 115 N HN 0.291 nan 8.380 nan 0.000 0.475 116 V N 4.671 124.541 119.914 -0.073 0.000 2.427 116 V HA 0.234 5.469 4.120 1.858 0.000 0.268 116 V C 0.413 176.478 176.094 -0.049 0.000 1.046 116 V CA 0.028 62.278 62.300 -0.085 0.000 0.970 116 V CB 0.475 32.240 31.823 -0.097 0.000 1.001 116 V HN 0.615 nan 8.190 nan 0.000 0.476 117 V N 6.631 126.528 119.914 -0.029 0.000 2.446 117 V HA 0.140 5.375 4.120 1.858 0.000 0.244 117 V C 0.475 176.611 176.094 0.070 0.000 1.039 117 V CA 1.482 63.802 62.300 0.032 0.000 1.045 117 V CB -0.495 31.383 31.823 0.091 0.000 0.681 117 V HN 0.906 nan 8.190 nan 0.000 0.459 118 Y N -0.250 119.964 120.300 -0.144 0.000 2.519 118 Y HA 0.544 6.209 4.550 1.858 0.000 0.336 118 Y C -0.734 175.059 175.900 -0.178 0.000 1.089 118 Y CA -0.964 57.035 58.100 -0.168 0.000 1.025 118 Y CB 1.523 39.832 38.460 -0.251 0.000 1.318 118 Y HN 0.084 nan 8.280 nan 0.000 0.452 119 Q N 5.020 124.321 119.800 -0.830 0.000 2.331 119 Q HA 0.589 6.044 4.340 1.858 0.000 0.267 119 Q C -1.502 173.924 176.000 -0.957 0.000 1.006 119 Q CA -0.977 54.427 55.803 -0.665 0.000 0.818 119 Q CB 1.823 30.355 28.738 -0.343 0.000 1.276 119 Q HN 0.688 nan 8.270 nan 0.000 0.450 120 V N 6.947 126.560 119.914 -0.501 0.000 2.540 120 V HA 0.096 5.330 4.120 1.858 0.000 0.297 120 V C -1.787 174.251 176.094 -0.093 0.000 1.024 120 V CA -0.732 61.471 62.300 -0.161 0.000 1.105 120 V CB 0.051 31.961 31.823 0.144 0.000 0.938 120 V HN 0.790 nan 8.190 nan 0.000 0.482 121 P HA 0.175 nan 4.420 nan 0.000 0.272 121 P C 0.675 178.071 177.300 0.160 0.000 1.240 121 P CA -0.142 62.997 63.100 0.064 0.000 0.791 121 P CB 0.856 32.626 31.700 0.116 0.000 0.978 122 A N 1.508 124.395 122.820 0.110 0.000 1.927 122 A HA -0.235 5.199 4.320 1.858 0.000 0.220 122 A C 1.786 179.421 177.584 0.084 0.000 1.185 122 A CA 1.768 53.854 52.037 0.083 0.000 0.639 122 A CB -1.248 17.783 19.000 0.051 0.000 0.820 122 A HN 0.680 nan 8.150 nan 0.000 0.451 123 E N -2.583 117.684 120.200 0.112 0.000 2.502 123 E HA 0.022 5.486 4.350 1.858 0.000 0.194 123 E C -0.813 175.583 176.600 -0.339 0.000 1.062 123 E CA -0.183 56.158 56.400 -0.098 0.000 0.867 123 E CB 0.089 29.703 29.700 -0.144 0.000 0.888 123 E HN 0.764 nan 8.360 nan 0.000 0.510 124 W N -0.482 120.839 121.300 0.036 0.000 2.962 124 W HA 0.435 6.210 4.660 1.858 0.000 0.341 124 W C -0.865 175.657 176.519 0.005 0.000 1.155 124 W CA -0.707 56.660 57.345 0.037 0.000 1.165 124 W CB 1.149 30.647 29.460 0.064 0.000 1.435 124 W HN -0.432 nan 8.180 nan 0.000 0.546 125 V N 1.869 121.898 119.914 0.192 0.000 2.531 125 V HA 0.659 5.894 4.120 1.858 0.000 0.301 125 V C 0.381 176.455 176.094 -0.034 0.000 1.034 125 V CA -1.037 61.231 62.300 -0.054 0.000 0.865 125 V CB 1.157 32.700 31.823 -0.465 0.000 0.995 125 V HN 0.724 nan 8.190 nan 0.000 0.424 126 G N 2.742 111.576 108.800 0.056 0.000 2.380 126 G HA2 0.281 5.355 3.960 1.858 0.000 0.242 126 G HA3 0.281 5.355 3.960 1.858 0.000 0.242 126 G C -1.062 173.827 174.900 -0.018 0.000 1.298 126 G CA 0.261 45.456 45.100 0.158 0.000 0.878 126 G HN 0.768 nan 8.290 nan 0.000 0.542 127 Y N 2.560 122.789 120.300 -0.120 0.000 2.350 127 Y HA 0.519 6.184 4.550 1.858 0.000 0.338 127 Y C 0.723 176.627 175.900 0.007 0.000 0.961 127 Y CA 0.447 58.488 58.100 -0.098 0.000 1.100 127 Y CB 1.394 39.843 38.460 -0.019 0.000 1.179 127 Y HN 1.350 nan 8.280 nan 0.000 0.454 128 G N 3.147 111.535 108.800 -0.686 0.000 2.562 128 G HA2 -0.219 4.856 3.960 1.858 0.000 0.250 128 G HA3 -0.219 4.856 3.960 1.858 0.000 0.250 128 G C -0.769 174.088 174.900 -0.072 0.000 1.269 128 G CA -0.226 44.608 45.100 -0.443 0.000 0.919 128 G HN 0.789 nan 8.290 nan 0.000 0.574 129 T N 0.741 115.323 114.554 0.048 0.000 2.795 129 T HA 0.509 5.973 4.350 1.858 0.000 0.282 129 T C -0.401 174.388 174.700 0.147 0.000 0.980 129 T CA 0.027 62.284 62.100 0.262 0.000 1.012 129 T CB 1.058 70.208 68.868 0.471 0.000 0.936 129 T HN 0.504 nan 8.240 nan 0.000 0.457 130 W N 2.321 123.779 121.300 0.263 0.000 2.287 130 W HA 0.523 6.297 4.660 1.857 0.000 0.313 130 W C -0.419 176.227 176.519 0.211 0.000 1.267 130 W CA -0.458 57.017 57.345 0.216 0.000 1.201 130 W CB 0.577 30.171 29.460 0.223 0.000 1.196 130 W HN 0.269 nan 8.180 nan 0.000 0.536 131 V N 3.646 123.735 119.914 0.292 0.000 2.540 131 V HA 0.703 5.938 4.120 1.858 0.000 0.302 131 V C 0.212 176.343 176.094 0.061 0.000 1.035 131 V CA -1.318 61.042 62.300 0.101 0.000 0.873 131 V CB 1.142 33.045 31.823 0.133 0.000 0.992 131 V HN 0.648 nan 8.190 nan 0.000 0.428 132 A N 4.212 126.891 122.820 -0.234 0.000 2.286 132 A HA 0.638 6.072 4.320 1.858 0.000 0.286 132 A C 0.357 177.891 177.584 -0.084 0.000 1.097 132 A CA -0.557 51.392 52.037 -0.148 0.000 0.821 132 A CB 0.317 19.121 19.000 -0.327 0.000 1.076 132 A HN 0.973 nan 8.150 nan 0.000 0.490 133 N N 0.492 119.041 118.700 -0.252 0.000 2.354 133 N HA 0.050 5.904 4.740 1.858 0.000 0.246 133 N C 0.708 176.019 175.510 -0.332 0.000 1.285 133 N CA 0.335 53.070 53.050 -0.526 0.000 0.925 133 N CB 0.240 38.125 38.487 -1.004 0.000 1.174 133 N HN 0.345 nan 8.380 nan 0.000 0.478 134 S N -0.445 115.033 115.700 -0.370 0.000 2.382 134 S HA -0.123 5.462 4.470 1.858 0.000 0.228 134 S C 0.724 175.229 174.600 -0.159 0.000 1.027 134 S CA 1.095 59.095 58.200 -0.333 0.000 0.991 134 S CB -0.256 62.555 63.200 -0.647 0.000 0.823 134 S HN 0.600 nan 8.310 nan 0.000 0.469 135 D N 0.030 120.340 120.400 -0.151 0.000 2.348 135 D HA 0.017 5.772 4.640 1.858 0.000 0.216 135 D C 0.759 177.032 176.300 -0.045 0.000 0.970 135 D CA 0.249 54.209 54.000 -0.068 0.000 0.889 135 D CB -0.397 40.360 40.800 -0.072 0.000 0.912 135 D HN 0.346 nan 8.370 nan 0.000 0.524 136 C N 1.133 120.381 119.300 -0.086 0.000 4.209 136 C HA -0.176 5.399 4.460 1.858 0.000 0.305 136 C C 1.732 176.686 174.990 -0.058 0.000 1.339 136 C CA 1.092 60.074 59.018 -0.060 0.000 2.062 136 C CB -2.421 25.352 27.740 0.055 0.000 1.307 136 C HN 0.523 nan 8.230 nan 0.000 0.706 137 T N -3.230 111.268 114.554 -0.095 0.000 2.975 137 T HA 0.335 5.800 4.350 1.858 0.000 0.257 137 T C 0.256 174.916 174.700 -0.068 0.000 1.003 137 T CA 0.223 62.286 62.100 -0.062 0.000 0.932 137 T CB 0.270 69.106 68.868 -0.053 0.000 1.087 137 T HN 0.743 nan 8.240 nan 0.000 0.512 138 K N 0.502 120.843 120.400 -0.099 0.000 2.508 138 K HA 0.735 6.169 4.320 1.858 0.000 0.260 138 K C -1.724 174.923 176.600 0.078 0.000 0.949 138 K CA -0.795 55.484 56.287 -0.014 0.000 0.834 138 K CB 2.723 35.226 32.500 0.006 0.000 1.365 138 K HN 0.051 nan 8.250 nan 0.000 0.437 139 L N 1.702 123.034 121.223 0.182 0.000 2.370 139 L HA 0.635 6.090 4.340 1.858 0.000 0.266 139 L C -0.584 176.481 176.870 0.326 0.000 1.002 139 L CA -1.346 53.665 54.840 0.286 0.000 0.818 139 L CB 2.062 44.283 42.059 0.270 0.000 1.325 139 L HN 0.396 nan 8.230 nan 0.000 0.418 140 V N -1.144 118.910 119.914 0.233 0.000 2.667 140 V HA 1.071 6.306 4.120 1.858 0.000 0.308 140 V C -0.027 176.021 176.094 -0.077 0.000 1.048 140 V CA -0.280 62.022 62.300 0.004 0.000 0.928 140 V CB 1.350 32.996 31.823 -0.295 0.000 1.004 140 V HN 0.886 nan 8.190 nan 0.000 0.444 141 G N 2.535 111.061 108.800 -0.455 0.000 2.559 141 G HA2 0.620 5.695 3.960 1.858 0.000 0.291 141 G HA3 0.620 5.695 3.960 1.858 0.000 0.291 141 G C -1.829 172.609 174.900 -0.770 0.000 1.424 141 G CA -0.829 43.605 45.100 -1.110 0.000 0.786 141 G HN 0.626 nan 8.290 nan 0.000 0.485 142 I N 0.611 120.826 120.570 -0.592 0.000 2.412 142 I HA 0.464 5.749 4.170 1.858 0.000 0.296 142 I C -0.135 175.927 176.117 -0.092 0.000 0.987 142 I CA -0.681 60.505 61.300 -0.190 0.000 1.180 142 I CB 1.421 39.495 38.000 0.123 0.000 1.340 142 I HN 0.538 nan 8.210 nan 0.000 0.455 143 E N 5.884 126.092 120.200 0.014 0.000 2.222 143 E HA 0.631 6.095 4.350 1.858 0.000 0.267 143 E C -0.978 175.833 176.600 0.351 0.000 0.884 143 E CA -0.633 55.871 56.400 0.174 0.000 0.764 143 E CB 3.027 32.799 29.700 0.120 0.000 1.169 143 E HN 0.398 nan 8.360 nan 0.000 0.413 144 I N 1.939 122.744 120.570 0.392 0.000 2.474 144 I HA 0.346 5.631 4.170 1.858 0.000 0.294 144 I C 0.249 176.550 176.117 0.308 0.000 1.005 144 I CA -0.942 60.582 61.300 0.373 0.000 1.113 144 I CB 1.747 39.898 38.000 0.252 0.000 1.289 144 I HN 0.316 nan 8.210 nan 0.000 0.436 145 R N 4.497 124.979 120.500 -0.030 0.000 2.538 145 R HA 0.021 5.476 4.340 1.858 0.000 0.282 145 R C 1.427 177.601 176.300 -0.210 0.000 1.009 145 R CA 0.210 55.933 56.100 -0.628 0.000 1.063 145 R CB 0.547 30.418 30.300 -0.716 0.000 0.945 145 R HN 0.630 nan 8.270 nan 0.000 0.414 146 R N 3.207 123.567 120.500 -0.234 0.000 2.103 146 R HA -0.222 5.233 4.340 1.858 0.000 0.242 146 R C 1.293 177.604 176.300 0.019 0.000 1.142 146 R CA 2.118 58.209 56.100 -0.016 0.000 0.960 146 R CB -0.039 30.236 30.300 -0.041 0.000 0.858 146 R HN 0.756 nan 8.270 nan 0.000 0.439 147 E N -0.288 119.862 120.200 -0.082 0.000 2.171 147 E HA -0.197 5.267 4.350 1.858 0.000 0.197 147 E C 0.790 177.374 176.600 -0.026 0.000 0.997 147 E CA 1.508 57.871 56.400 -0.062 0.000 0.810 147 E CB 0.057 29.692 29.700 -0.109 0.000 0.738 147 E HN 0.433 nan 8.360 nan 0.000 0.467 148 D N -1.263 119.135 120.400 -0.004 0.000 2.367 148 D HA -0.036 5.719 4.640 1.858 0.000 0.207 148 D C 0.019 176.449 176.300 0.215 0.000 1.034 148 D CA 0.011 54.030 54.000 0.032 0.000 0.861 148 D CB -0.067 40.715 40.800 -0.030 0.000 0.943 148 D HN 0.229 nan 8.370 nan 0.000 0.515 149 W N 2.495 123.810 121.300 0.025 0.000 2.315 149 W HA 0.380 6.154 4.660 1.857 0.000 0.316 149 W C -0.663 175.835 176.519 -0.035 0.000 1.211 149 W CA -0.560 56.797 57.345 0.019 0.000 1.201 149 W CB 1.044 30.501 29.460 -0.004 0.000 1.184 149 W HN -0.296 nan 8.180 nan 0.000 0.544 150 V N 3.598 122.754 119.914 -1.263 0.000 2.876 150 V HA 0.548 5.783 4.120 1.858 0.000 0.312 150 V C -2.697 172.337 176.094 -1.766 0.000 1.085 150 V CA -2.969 58.649 62.300 -1.137 0.000 0.945 150 V CB 1.548 33.018 31.823 -0.588 0.000 1.017 150 V HN 0.411 nan 8.190 nan 0.000 0.428 151 P HA 0.311 nan 4.420 nan 0.000 0.267 151 P C -0.378 176.651 177.300 -0.452 0.000 1.209 151 P CA 0.283 63.099 63.100 -0.472 0.000 0.763 151 P CB 0.281 31.892 31.700 -0.147 0.000 0.816 152 L N 3.498 124.522 121.223 -0.332 0.000 2.512 152 L HA 0.158 5.613 4.340 1.858 0.000 0.247 152 L C 1.452 178.272 176.870 -0.084 0.000 1.204 152 L CA -0.022 54.695 54.840 -0.205 0.000 1.153 152 L CB -0.433 41.589 42.059 -0.062 0.000 1.415 152 L HN 0.411 nan 8.230 nan 0.000 0.406 153 T N -3.797 110.693 114.554 -0.108 0.000 3.100 153 T HA 0.092 5.556 4.350 1.858 0.000 0.253 153 T C 0.258 174.881 174.700 -0.128 0.000 1.118 153 T CA 0.079 62.123 62.100 -0.093 0.000 1.058 153 T CB -0.228 68.603 68.868 -0.062 0.000 0.953 153 T HN 0.580 nan 8.240 nan 0.000 0.515 154 D N -2.159 118.157 120.400 -0.139 0.000 2.626 154 D HA 0.333 6.088 4.640 1.858 0.000 0.278 154 D C -0.157 176.065 176.300 -0.129 0.000 1.211 154 D CA -1.149 52.761 54.000 -0.149 0.000 0.903 154 D CB -0.006 40.797 40.800 0.005 0.000 1.408 154 D HN 0.029 nan 8.370 nan 0.000 0.454 155 W N -0.376 121.020 121.300 0.159 0.000 2.467 155 W HA 0.074 5.848 4.660 1.857 0.000 0.275 155 W C 2.115 178.810 176.519 0.293 0.000 1.239 155 W CA 0.308 57.783 57.345 0.217 0.000 1.266 155 W CB 0.058 29.597 29.460 0.131 0.000 1.112 155 W HN 0.403 nan 8.180 nan 0.000 0.576 156 K N 1.389 122.017 120.400 0.380 0.000 2.026 156 K HA -0.148 5.286 4.320 1.858 0.000 0.208 156 K C 1.660 178.456 176.600 0.326 0.000 1.048 156 K CA 1.600 58.075 56.287 0.315 0.000 0.929 156 K CB -0.260 32.354 32.500 0.190 0.000 0.713 156 K HN -0.060 nan 8.250 nan 0.000 0.439 157 K N -0.792 119.742 120.400 0.223 0.000 2.057 157 K HA -0.130 5.305 4.320 1.858 0.000 0.207 157 K C 2.075 178.820 176.600 0.241 0.000 1.049 157 K CA 1.656 58.030 56.287 0.145 0.000 0.931 157 K CB -0.347 32.152 32.500 -0.002 0.000 0.714 157 K HN 0.118 nan 8.250 nan 0.000 0.440 158 F N 1.380 121.452 119.950 0.204 0.000 2.134 158 F HA -0.267 5.375 4.527 1.858 0.000 0.299 158 F C 2.584 178.741 175.800 0.594 0.000 1.097 158 F CA 1.608 59.847 58.000 0.398 0.000 1.264 158 F CB -0.121 39.122 39.000 0.404 0.000 1.001 158 F HN 0.217 nan 8.300 nan 0.000 0.479 159 H N 0.237 119.708 119.070 0.668 0.000 2.293 159 H HA -0.127 5.543 4.556 1.857 0.000 0.300 159 H C 1.939 177.601 175.328 0.557 0.000 1.082 159 H CA 1.895 58.288 56.048 0.576 0.000 1.308 159 H CB -0.026 30.028 29.762 0.487 0.000 1.375 159 H HN 0.212 nan 8.280 nan 0.000 0.495 160 E N 0.254 120.777 120.200 0.539 0.000 2.204 160 E HA -0.136 5.328 4.350 1.858 0.000 0.194 160 E C 2.125 178.926 176.600 0.335 0.000 0.989 160 E CA 0.230 56.913 56.400 0.471 0.000 0.824 160 E CB -0.633 29.247 29.700 0.301 0.000 0.756 160 E HN 0.409 nan 8.360 nan 0.000 0.477 161 F N 1.010 120.956 119.950 -0.006 0.000 2.161 161 F HA -0.263 5.378 4.527 1.857 0.000 0.300 161 F C 2.281 177.893 175.800 -0.313 0.000 1.089 161 F CA 1.208 59.016 58.000 -0.320 0.000 1.282 161 F CB -0.595 37.964 39.000 -0.734 0.000 1.010 161 F HN 0.072 nan 8.300 nan 0.000 0.485 162 Y N -0.323 119.832 120.300 -0.241 0.000 2.151 162 Y HA -0.321 5.344 4.550 1.858 0.000 0.284 162 Y C 1.798 177.431 175.900 -0.445 0.000 1.166 162 Y CA 2.104 60.043 58.100 -0.268 0.000 1.163 162 Y CB -0.828 37.452 38.460 -0.301 0.000 0.974 162 Y HN 0.033 nan 8.280 nan 0.000 0.511 163 F N -0.005 119.758 119.950 -0.312 0.000 2.661 163 F HA -0.070 5.572 4.527 1.858 0.000 0.298 163 F C 2.489 178.067 175.800 -0.369 0.000 1.137 163 F CA 1.226 59.003 58.000 -0.371 0.000 1.454 163 F CB -0.798 38.117 39.000 -0.142 0.000 1.103 163 F HN 0.144 nan 8.300 nan 0.000 0.577 164 T N -2.607 111.776 114.554 -0.285 0.000 3.118 164 T HA -0.046 5.418 4.350 1.858 0.000 0.260 164 T C 0.828 175.297 174.700 -0.385 0.000 1.139 164 T CA -0.022 61.884 62.100 -0.323 0.000 1.085 164 T CB -0.527 68.105 68.868 -0.393 0.000 0.934 164 T HN 0.235 nan 8.240 nan 0.000 0.518 165 K N 1.527 121.644 120.400 -0.472 0.000 3.451 165 K HA -0.101 5.333 4.320 1.858 0.000 0.273 165 K C -2.551 173.833 176.600 -0.360 0.000 0.944 165 K CA 0.202 56.250 56.287 -0.398 0.000 0.734 165 K CB -1.248 31.081 32.500 -0.286 0.000 1.437 165 K HN 0.472 nan 8.250 nan 0.000 0.454 166 P HA -0.038 nan 4.420 nan 0.000 0.271 166 P C 0.214 177.410 177.300 -0.174 0.000 1.218 166 P CA -0.355 62.525 63.100 -0.367 0.000 0.780 166 P CB 0.874 32.242 31.700 -0.554 0.000 0.901 167 C N 4.764 124.013 119.300 -0.085 0.000 2.540 167 C HA 0.303 5.878 4.460 1.858 0.000 0.377 167 C C 0.199 175.278 174.990 0.148 0.000 1.274 167 C CA -0.117 58.909 59.018 0.013 0.000 1.718 167 C CB -2.338 25.406 27.740 0.007 0.000 2.391 167 C HN 0.507 nan 8.230 nan 0.000 0.565 168 C N 6.980 126.361 119.300 0.134 0.000 2.456 168 C HA 0.782 6.357 4.460 1.858 0.000 0.325 168 C C -0.077 174.974 174.990 0.101 0.000 1.217 168 C CA -0.642 58.480 59.018 0.174 0.000 1.687 168 C CB 1.146 28.960 27.740 0.124 0.000 2.270 168 C HN 0.928 nan 8.230 nan 0.000 0.499 169 R N 2.598 123.128 120.500 0.049 0.000 2.599 169 R HA 0.723 6.178 4.340 1.858 0.000 0.295 169 R C -1.465 174.740 176.300 -0.158 0.000 0.963 169 R CA -0.673 55.358 56.100 -0.114 0.000 0.883 169 R CB 1.212 31.351 30.300 -0.269 0.000 1.171 169 R HN 0.794 nan 8.270 nan 0.000 0.450 170 L N 4.420 125.518 121.223 -0.209 0.000 2.283 170 L HA 0.326 5.780 4.340 1.858 0.000 0.287 170 L C -0.765 175.975 176.870 -0.217 0.000 1.073 170 L CA -0.574 54.116 54.840 -0.251 0.000 0.822 170 L CB 1.015 42.851 42.059 -0.373 0.000 1.186 170 L HN 0.646 nan 8.230 nan 0.000 0.436 171 M N 5.488 124.972 119.600 -0.192 0.000 2.423 171 M HA 0.418 6.012 4.480 1.858 0.000 0.335 171 M C -0.276 175.986 176.300 -0.064 0.000 1.177 171 M CA -0.374 54.859 55.300 -0.112 0.000 1.038 171 M CB 1.679 34.274 32.600 -0.009 0.000 1.641 171 M HN 0.553 nan 8.290 nan 0.000 0.455 172 R N 0.744 121.212 120.500 -0.053 0.000 2.562 172 R HA 0.841 6.296 4.340 1.858 0.000 0.298 172 R C -1.754 174.523 176.300 -0.039 0.000 0.961 172 R CA -0.829 55.270 56.100 -0.002 0.000 0.881 172 R CB 1.223 31.527 30.300 0.007 0.000 1.159 172 R HN 0.401 nan 8.270 nan 0.000 0.450 173 V N 2.554 122.449 119.914 -0.031 0.000 2.495 173 V HA 0.206 5.441 4.120 1.858 0.000 0.298 173 V C -0.572 175.483 176.094 -0.066 0.000 1.031 173 V CA -0.762 61.434 62.300 -0.172 0.000 0.871 173 V CB 1.745 33.316 31.823 -0.419 0.000 0.988 173 V HN 0.845 nan 8.190 nan 0.000 0.432 174 D N 3.762 124.128 120.400 -0.057 0.000 2.317 174 D HA 0.227 5.981 4.640 1.858 0.000 0.252 174 D C 0.906 177.198 176.300 -0.013 0.000 1.174 174 D CA -0.095 53.893 54.000 -0.020 0.000 0.866 174 D CB 1.661 42.457 40.800 -0.006 0.000 1.127 174 D HN 0.453 nan 8.370 nan 0.000 0.467 175 L N 3.504 124.724 121.223 -0.006 0.000 2.291 175 L HA -0.116 5.339 4.340 1.858 0.000 0.214 175 L C 2.104 179.008 176.870 0.056 0.000 1.120 175 L CA 0.831 55.687 54.840 0.027 0.000 0.799 175 L CB 0.011 42.078 42.059 0.014 0.000 0.925 175 L HN 0.265 nan 8.230 nan 0.000 0.446 176 K N -0.601 119.821 120.400 0.037 0.000 2.098 176 K HA -0.060 5.375 4.320 1.858 0.000 0.203 176 K C 2.121 178.739 176.600 0.031 0.000 1.051 176 K CA 1.650 57.960 56.287 0.038 0.000 0.957 176 K CB -0.037 32.480 32.500 0.028 0.000 0.738 176 K HN 0.318 nan 8.250 nan 0.000 0.447 177 T N -4.148 110.422 114.554 0.025 0.000 3.039 177 T HA 0.191 5.655 4.350 1.858 0.000 0.250 177 T C 1.563 176.284 174.700 0.034 0.000 1.052 177 T CA 0.569 62.684 62.100 0.025 0.000 1.125 177 T CB 0.418 69.298 68.868 0.019 0.000 0.908 177 T HN 0.259 nan 8.240 nan 0.000 0.473 178 G N 1.447 110.270 108.800 0.038 0.000 2.176 178 G HA2 -0.225 4.849 3.960 1.858 0.000 0.253 178 G HA3 -0.225 4.849 3.960 1.858 0.000 0.253 178 G C -0.199 174.751 174.900 0.084 0.000 0.979 178 G CA 0.125 45.267 45.100 0.069 0.000 0.641 178 G HN 0.683 nan 8.290 nan 0.000 0.530 179 E N 0.896 121.119 120.200 0.039 0.000 2.383 179 E HA 0.471 5.935 4.350 1.858 0.000 0.264 179 E C 0.566 177.158 176.600 -0.014 0.000 1.050 179 E CA 0.557 56.977 56.400 0.033 0.000 0.896 179 E CB 0.861 30.572 29.700 0.018 0.000 0.982 179 E HN 0.554 nan 8.360 nan 0.000 0.424 180 S N 1.188 116.884 115.700 -0.006 0.000 2.536 180 S HA 0.627 6.212 4.470 1.858 0.000 0.298 180 S C -0.551 174.022 174.600 -0.044 0.000 1.083 180 S CA -0.861 57.292 58.200 -0.078 0.000 0.995 180 S CB 2.000 65.146 63.200 -0.090 0.000 1.058 180 S HN 0.342 nan 8.310 nan 0.000 0.488 181 T N 1.647 116.163 114.554 -0.063 0.000 2.916 181 T HA 0.457 5.922 4.350 1.858 0.000 0.298 181 T C -0.605 174.048 174.700 -0.079 0.000 1.031 181 T CA -0.626 61.442 62.100 -0.053 0.000 0.993 181 T CB 1.487 70.335 68.868 -0.034 0.000 1.045 181 T HN 0.612 nan 8.240 nan 0.000 0.454 182 V N 4.343 124.204 119.914 -0.088 0.000 2.455 182 V HA 0.215 5.450 4.120 1.858 0.000 0.273 182 V C 1.216 177.250 176.094 -0.101 0.000 1.045 182 V CA 0.009 62.240 62.300 -0.117 0.000 0.976 182 V CB 0.322 32.070 31.823 -0.124 0.000 0.993 182 V HN 0.868 nan 8.190 nan 0.000 0.475 183 I N 4.282 124.776 120.570 -0.127 0.000 2.585 183 I HA 0.147 5.432 4.170 1.858 0.000 0.254 183 I C 0.274 176.307 176.117 -0.140 0.000 1.129 183 I CA 1.110 62.335 61.300 -0.125 0.000 1.455 183 I CB 0.362 38.268 38.000 -0.157 0.000 1.111 183 I HN 0.438 nan 8.210 nan 0.000 0.433 184 L N 0.284 121.399 121.223 -0.178 0.000 2.545 184 L HA 0.417 5.871 4.340 1.858 0.000 0.258 184 L C -1.237 175.536 176.870 -0.162 0.000 0.942 184 L CA -0.175 54.555 54.840 -0.184 0.000 0.855 184 L CB 1.916 43.795 42.059 -0.299 0.000 1.374 184 L HN 0.041 nan 8.230 nan 0.000 0.411 185 Q N 3.069 122.804 119.800 -0.109 0.000 2.263 185 Q HA 0.649 6.104 4.340 1.858 0.000 0.266 185 Q C -1.754 174.215 176.000 -0.051 0.000 1.002 185 Q CA -0.447 55.319 55.803 -0.063 0.000 0.790 185 Q CB 1.898 30.625 28.738 -0.019 0.000 1.272 185 Q HN 0.775 nan 8.270 nan 0.000 0.435 186 E N 2.114 122.283 120.200 -0.051 0.000 2.408 186 E HA 0.329 5.794 4.350 1.858 0.000 0.275 186 E C -1.077 175.483 176.600 -0.068 0.000 0.935 186 E CA -1.003 55.353 56.400 -0.073 0.000 0.775 186 E CB 1.322 30.948 29.700 -0.124 0.000 1.277 186 E HN 0.484 nan 8.360 nan 0.000 0.455 187 N N 2.947 121.592 118.700 -0.092 0.000 3.250 187 N HA 0.044 5.899 4.740 1.858 0.000 0.307 187 N C -1.020 174.385 175.510 -0.176 0.000 1.355 187 N CA 0.120 53.099 53.050 -0.118 0.000 1.192 187 N CB 0.053 38.474 38.487 -0.110 0.000 1.478 187 N HN 0.410 nan 8.380 nan 0.000 0.543 188 Q N -1.562 118.131 119.800 -0.178 0.000 2.482 188 Q HA 0.236 5.691 4.340 1.858 0.000 0.286 188 Q C -1.376 174.571 176.000 -0.089 0.000 1.007 188 Q CA -0.951 54.721 55.803 -0.219 0.000 0.801 188 Q CB 1.056 29.600 28.738 -0.323 0.000 1.455 188 Q HN 0.050 nan 8.270 nan 0.000 0.398 189 W N 4.220 125.356 121.300 -0.273 0.000 2.565 189 W HA 0.334 6.110 4.660 1.859 0.000 0.325 189 W C -1.404 175.083 176.519 -0.054 0.000 1.408 189 W CA -0.657 56.589 57.345 -0.164 0.000 1.350 189 W CB -0.131 29.251 29.460 -0.131 0.000 1.426 189 W HN 0.615 nan 8.180 nan 0.000 0.538 190 L N 6.460 127.865 121.223 0.304 0.000 2.322 190 L HA 0.839 6.294 4.340 1.858 0.000 0.279 190 L C 0.865 177.894 176.870 0.265 0.000 1.036 190 L CA -0.696 54.283 54.840 0.232 0.000 0.807 190 L CB 1.228 43.370 42.059 0.139 0.000 1.226 190 L HN 0.488 nan 8.230 nan 0.000 0.433 191 G N -1.266 107.698 108.800 0.272 0.000 2.708 191 G HA2 0.304 5.379 3.960 1.858 0.000 0.289 191 G HA3 0.304 5.379 3.960 1.858 0.000 0.289 191 G C -0.607 174.479 174.900 0.310 0.000 1.416 191 G CA -0.567 44.735 45.100 0.337 0.000 0.829 191 G HN 0.847 nan 8.290 nan 0.000 0.480 192 H N -0.123 119.023 119.070 0.127 0.000 2.527 192 H HA -0.127 5.543 4.556 1.857 0.000 0.321 192 H C -2.037 173.317 175.328 0.042 0.000 1.092 192 H CA 0.265 56.328 56.048 0.025 0.000 1.118 192 H CB -0.539 29.215 29.762 -0.014 0.000 1.536 192 H HN 0.294 nan 8.280 nan 0.000 0.407 193 P HA 0.211 nan 4.420 nan 0.000 0.280 193 P C -0.002 177.220 177.300 -0.130 0.000 1.244 193 P CA 0.079 63.150 63.100 -0.047 0.000 0.784 193 P CB 0.897 32.541 31.700 -0.095 0.000 0.913 194 I N 0.074 120.596 120.570 -0.081 0.000 2.534 194 I HA 0.374 5.658 4.170 1.858 0.000 0.286 194 I C -0.528 175.728 176.117 0.231 0.000 1.094 194 I CA -1.381 59.943 61.300 0.040 0.000 1.055 194 I CB 1.253 39.233 38.000 -0.033 0.000 1.225 194 I HN 0.154 nan 8.210 nan 0.000 0.435 195 Y N 4.059 124.409 120.300 0.083 0.000 2.712 195 Y HA 0.039 5.704 4.550 1.857 0.000 0.333 195 Y C 1.226 176.959 175.900 -0.280 0.000 1.225 195 Y CA 0.107 58.185 58.100 -0.038 0.000 1.499 195 Y CB 0.563 38.959 38.460 -0.107 0.000 1.288 195 Y HN 0.602 nan 8.280 nan 0.000 0.575 196 R N 6.301 126.577 120.500 -0.374 0.000 2.449 196 R HA 0.127 5.582 4.340 1.858 0.000 0.296 196 R C -2.618 173.268 176.300 -0.690 0.000 1.047 196 R CA -1.504 53.819 56.100 -1.295 0.000 1.018 196 R CB 0.209 29.805 30.300 -1.173 0.000 0.962 196 R HN 0.289 nan 8.270 nan 0.000 0.428 197 P HA -0.083 nan 4.420 nan 0.000 0.262 197 P C -1.022 176.034 177.300 -0.406 0.000 1.182 197 P CA 0.532 63.306 63.100 -0.545 0.000 0.761 197 P CB 0.102 31.576 31.700 -0.375 0.000 0.795 198 Y N -0.036 120.175 120.300 -0.149 0.000 4.753 198 Y HA -0.251 5.412 4.550 1.856 0.000 0.232 198 Y C 0.408 176.235 175.900 -0.122 0.000 1.029 198 Y CA 1.077 59.112 58.100 -0.109 0.000 1.996 198 Y CB -2.465 35.956 38.460 -0.065 0.000 1.602 198 Y HN 0.351 nan 8.280 nan 0.000 0.621 199 D N -0.168 120.170 120.400 -0.104 0.000 2.472 199 D HA 0.278 6.032 4.640 1.858 0.000 0.248 199 D C 0.295 176.558 176.300 -0.062 0.000 1.271 199 D CA -0.338 53.615 54.000 -0.078 0.000 0.888 199 D CB 0.377 41.118 40.800 -0.098 0.000 1.337 199 D HN 0.004 nan 8.370 nan 0.000 0.526 200 D N 0.247 120.610 120.400 -0.062 0.000 2.311 200 D HA -0.098 5.657 4.640 1.858 0.000 0.212 200 D C 1.470 177.869 176.300 0.166 0.000 0.972 200 D CA 0.687 54.690 54.000 0.005 0.000 0.887 200 D CB 0.264 40.989 40.800 -0.124 0.000 0.915 200 D HN 0.233 nan 8.370 nan 0.000 0.497 201 S N -0.712 115.036 115.700 0.081 0.000 2.515 201 S HA 0.001 5.586 4.470 1.858 0.000 0.231 201 S C 0.694 175.350 174.600 0.094 0.000 0.987 201 S CA 0.520 58.770 58.200 0.083 0.000 0.936 201 S CB 0.247 63.477 63.200 0.050 0.000 0.766 201 S HN 0.163 nan 8.310 nan 0.000 0.528 202 T N 1.952 116.564 114.554 0.096 0.000 2.786 202 T HA 0.536 6.000 4.350 1.858 0.000 0.283 202 T C -0.711 174.077 174.700 0.147 0.000 0.992 202 T CA -0.398 61.770 62.100 0.113 0.000 0.954 202 T CB 1.838 70.753 68.868 0.080 0.000 0.934 202 T HN -0.167 nan 8.240 nan 0.000 0.440 203 V N 2.669 122.682 119.914 0.165 0.000 2.487 203 V HA 0.770 6.004 4.120 1.858 0.000 0.298 203 V C 0.239 176.526 176.094 0.321 0.000 1.028 203 V CA -1.026 61.364 62.300 0.149 0.000 0.860 203 V CB 1.476 33.256 31.823 -0.073 0.000 0.991 203 V HN 1.072 nan 8.190 nan 0.000 0.427 204 A N 5.386 128.435 122.820 0.382 0.000 2.304 204 A HA 1.014 6.449 4.320 1.858 0.000 0.301 204 A C -0.706 176.999 177.584 0.201 0.000 1.132 204 A CA -0.292 51.859 52.037 0.191 0.000 0.819 204 A CB 0.699 19.621 19.000 -0.130 0.000 1.094 204 A HN 1.220 nan 8.150 nan 0.000 0.492 205 F N -0.532 119.408 119.950 -0.017 0.000 2.741 205 F HA 0.635 6.276 4.527 1.858 0.000 0.313 205 F C -0.534 175.315 175.800 0.082 0.000 1.153 205 F CA -1.284 56.712 58.000 -0.006 0.000 0.931 205 F CB 0.440 39.444 39.000 0.006 0.000 1.335 205 F HN 0.862 nan 8.300 nan 0.000 0.460 206 C N -0.764 118.641 119.300 0.175 0.000 2.719 206 C HA 0.639 6.214 4.460 1.858 0.000 0.327 206 C C -0.854 174.304 174.990 0.279 0.000 1.238 206 C CA -0.641 58.445 59.018 0.115 0.000 1.727 206 C CB 1.399 29.212 27.740 0.122 0.000 2.256 206 C HN 1.001 nan 8.230 nan 0.000 0.489 207 H N 1.061 120.180 119.070 0.083 0.000 2.761 207 H HA 0.354 6.025 4.556 1.858 0.000 0.284 207 H C -0.103 175.202 175.328 -0.037 0.000 1.105 207 H CA -0.038 56.034 56.048 0.039 0.000 1.352 207 H CB 0.821 30.631 29.762 0.080 0.000 1.423 207 H HN 0.707 nan 8.280 nan 0.000 0.464 208 E N 2.407 122.550 120.200 -0.095 0.000 2.373 208 E HA 0.425 5.889 4.350 1.858 0.000 0.263 208 E C 0.349 176.726 176.600 -0.372 0.000 1.073 208 E CA 0.313 56.431 56.400 -0.470 0.000 0.894 208 E CB 0.913 29.818 29.700 -1.325 0.000 1.008 208 E HN 0.906 nan 8.360 nan 0.000 0.420 209 G N 2.618 111.194 108.800 -0.373 0.000 2.361 209 G HA2 0.035 5.110 3.960 1.858 0.000 0.331 209 G HA3 0.035 5.110 3.960 1.858 0.000 0.331 209 G C -2.747 171.993 174.900 -0.267 0.000 1.324 209 G CA -0.788 44.112 45.100 -0.333 0.000 0.984 209 G HN 0.557 nan 8.290 nan 0.000 0.586 210 P HA 0.163 nan 4.420 nan 0.000 0.262 210 P C 0.876 178.049 177.300 -0.213 0.000 1.182 210 P CA 0.577 63.577 63.100 -0.166 0.000 0.761 210 P CB 0.107 31.672 31.700 -0.225 0.000 0.795 211 H N 2.081 121.132 119.070 -0.032 0.000 2.387 211 H HA -0.175 5.496 4.556 1.859 0.000 0.299 211 H C 0.997 176.289 175.328 -0.061 0.000 1.099 211 H CA 1.912 57.939 56.048 -0.036 0.000 1.315 211 H CB -0.528 29.244 29.762 0.017 0.000 1.380 211 H HN 0.356 nan 8.280 nan 0.000 0.513 212 D N 0.315 120.332 120.400 -0.638 0.000 2.339 212 D HA -0.011 5.744 4.640 1.858 0.000 0.217 212 D C 1.528 177.702 176.300 -0.209 0.000 1.050 212 D CA 0.126 53.907 54.000 -0.366 0.000 0.856 212 D CB -0.015 40.537 40.800 -0.414 0.000 0.922 212 D HN 0.524 nan 8.370 nan 0.000 0.518 213 L N 0.408 121.487 121.223 -0.241 0.000 2.577 213 L HA 0.138 5.593 4.340 1.858 0.000 0.225 213 L C 0.837 177.614 176.870 -0.155 0.000 1.053 213 L CA -0.095 54.640 54.840 -0.174 0.000 0.866 213 L CB 0.372 42.302 42.059 -0.215 0.000 1.132 213 L HN -0.097 nan 8.230 nan 0.000 0.486 214 V N -0.809 118.965 119.914 -0.234 0.000 2.673 214 V HA -0.052 5.182 4.120 1.858 0.000 0.303 214 V C 1.255 177.292 176.094 -0.095 0.000 1.046 214 V CA -0.283 61.957 62.300 -0.100 0.000 1.126 214 V CB 0.355 32.133 31.823 -0.074 0.000 0.934 214 V HN 0.412 nan 8.190 nan 0.000 0.487 215 D N 3.888 124.309 120.400 0.035 0.000 2.106 215 D HA -0.040 5.714 4.640 1.858 0.000 0.191 215 D C 0.645 176.814 176.300 -0.219 0.000 0.997 215 D CA 2.024 56.021 54.000 -0.005 0.000 0.834 215 D CB -0.047 40.850 40.800 0.161 0.000 0.956 215 D HN 1.330 nan 8.370 nan 0.000 0.448 216 A N -1.582 121.155 122.820 -0.138 0.000 2.540 216 A HA 0.462 5.896 4.320 1.858 0.000 0.297 216 A C 0.583 178.099 177.584 -0.112 0.000 1.056 216 A CA -0.660 51.123 52.037 -0.423 0.000 0.700 216 A CB 1.860 20.584 19.000 -0.459 0.000 1.280 216 A HN -0.043 nan 8.150 nan 0.000 0.398 217 R N 1.044 121.514 120.500 -0.050 0.000 2.062 217 R HA 0.095 5.549 4.340 1.858 0.000 0.231 217 R C 0.138 176.387 176.300 -0.085 0.000 1.136 217 R CA 1.467 57.570 56.100 0.005 0.000 0.948 217 R CB -0.228 30.084 30.300 0.020 0.000 0.845 217 R HN 0.800 nan 8.270 nan 0.000 0.430 218 M N -0.053 119.344 119.600 -0.340 0.000 2.268 218 M HA 0.218 5.813 4.480 1.858 0.000 0.344 218 M C -1.436 174.401 176.300 -0.771 0.000 1.106 218 M CA -0.355 54.680 55.300 -0.442 0.000 1.010 218 M CB 1.842 34.138 32.600 -0.507 0.000 1.649 218 M HN -0.089 nan 8.290 nan 0.000 0.443 219 W N 3.086 123.972 121.300 -0.691 0.000 2.950 219 W HA 0.742 6.517 4.660 1.858 0.000 0.340 219 W C -1.383 174.799 176.519 -0.561 0.000 1.139 219 W CA -0.467 56.421 57.345 -0.761 0.000 1.188 219 W CB 1.210 29.863 29.460 -1.345 0.000 1.426 219 W HN 0.415 nan 8.180 nan 0.000 0.531 220 L N 3.090 124.300 121.223 -0.022 0.000 2.341 220 L HA 0.751 6.206 4.340 1.858 0.000 0.267 220 L C -0.755 176.314 176.870 0.332 0.000 1.009 220 L CA -1.193 53.739 54.840 0.154 0.000 0.819 220 L CB 2.149 44.279 42.059 0.118 0.000 1.323 220 L HN 0.429 nan 8.230 nan 0.000 0.425 221 I N 0.677 121.460 120.570 0.356 0.000 2.913 221 I HA 0.369 5.654 4.170 1.858 0.000 0.302 221 I C -1.009 175.205 176.117 0.162 0.000 1.246 221 I CA -0.628 60.835 61.300 0.272 0.000 1.010 221 I CB 2.486 40.655 38.000 0.281 0.000 1.259 221 I HN 0.564 nan 8.210 nan 0.000 0.434 222 N N 4.103 122.871 118.700 0.114 0.000 2.482 222 N HA 0.050 5.905 4.740 1.858 0.000 0.260 222 N C 0.627 176.168 175.510 0.053 0.000 1.236 222 N CA 0.027 53.126 53.050 0.082 0.000 0.938 222 N CB 0.852 39.379 38.487 0.066 0.000 1.128 222 N HN 0.636 nan 8.380 nan 0.000 0.448 223 E N 0.282 120.516 120.200 0.057 0.000 2.171 223 E HA -0.234 5.231 4.350 1.858 0.000 0.197 223 E C 0.035 176.648 176.600 0.021 0.000 0.997 223 E CA 1.258 57.685 56.400 0.045 0.000 0.810 223 E CB 0.121 29.888 29.700 0.111 0.000 0.738 223 E HN 0.604 nan 8.360 nan 0.000 0.467 224 D N -1.692 118.724 120.400 0.026 0.000 2.328 224 D HA 0.047 5.801 4.640 1.858 0.000 0.226 224 D C 1.194 177.495 176.300 0.002 0.000 1.066 224 D CA 0.774 54.782 54.000 0.013 0.000 0.861 224 D CB 0.295 41.106 40.800 0.020 0.000 0.912 224 D HN 0.292 nan 8.370 nan 0.000 0.521 225 G N 0.002 108.801 108.800 -0.003 0.000 2.195 225 G HA2 -0.280 4.795 3.960 1.858 0.000 0.246 225 G HA3 -0.280 4.795 3.960 1.858 0.000 0.246 225 G C 0.554 175.464 174.900 0.016 0.000 0.984 225 G CA 0.507 45.600 45.100 -0.012 0.000 0.633 225 G HN 0.803 nan 8.290 nan 0.000 0.525 226 T N -2.079 112.494 114.554 0.031 0.000 2.849 226 T HA 0.504 5.969 4.350 1.858 0.000 0.284 226 T C 0.683 175.424 174.700 0.068 0.000 1.004 226 T CA 0.556 62.682 62.100 0.044 0.000 1.021 226 T CB 1.361 70.252 68.868 0.038 0.000 1.013 226 T HN 1.031 nan 8.240 nan 0.000 0.527 227 N N 0.116 118.860 118.700 0.074 0.000 2.756 227 N HA -0.166 5.688 4.740 1.858 0.000 0.248 227 N C -0.333 175.256 175.510 0.132 0.000 1.062 227 N CA 0.199 53.302 53.050 0.089 0.000 0.696 227 N CB -0.816 37.716 38.487 0.075 0.000 0.946 227 N HN 0.890 nan 8.380 nan 0.000 0.548 228 M N 1.803 121.499 119.600 0.160 0.000 2.268 228 M HA 0.055 5.650 4.480 1.858 0.000 0.349 228 M C 0.363 176.838 176.300 0.291 0.000 1.485 228 M CA 0.357 55.813 55.300 0.260 0.000 1.094 228 M CB 0.338 33.090 32.600 0.254 0.000 1.843 228 M HN 0.189 nan 8.290 nan 0.000 0.460 229 R N 4.956 125.639 120.500 0.305 0.000 2.668 229 R HA 0.463 5.918 4.340 1.858 0.000 0.272 229 R C -1.795 174.457 176.300 -0.080 0.000 1.019 229 R CA -0.993 55.197 56.100 0.150 0.000 0.894 229 R CB 0.826 31.151 30.300 0.042 0.000 1.228 229 R HN 0.791 nan 8.270 nan 0.000 0.460 230 K N 0.928 121.000 120.400 -0.547 0.000 2.237 230 K HA 0.220 5.655 4.320 1.858 0.000 0.270 230 K C 0.543 176.794 176.600 -0.581 0.000 1.015 230 K CA -0.759 54.886 56.287 -1.071 0.000 0.949 230 K CB 1.293 32.931 32.500 -1.437 0.000 0.976 230 K HN 0.269 nan 8.250 nan 0.000 0.472 231 V N 1.279 120.837 119.914 -0.594 0.000 2.427 231 V HA -0.220 5.015 4.120 1.858 0.000 0.248 231 V C 0.750 176.630 176.094 -0.357 0.000 1.051 231 V CA 1.813 63.870 62.300 -0.405 0.000 1.048 231 V CB -1.081 30.472 31.823 -0.450 0.000 0.666 231 V HN 1.050 nan 8.190 nan 0.000 0.456 232 K N -1.566 118.577 120.400 -0.428 0.000 2.556 232 K HA 0.366 5.800 4.320 1.858 0.000 0.274 232 K C -1.231 175.197 176.600 -0.287 0.000 0.966 232 K CA -0.645 55.452 56.287 -0.315 0.000 0.865 232 K CB 1.749 34.064 32.500 -0.308 0.000 1.444 232 K HN -0.095 nan 8.250 nan 0.000 0.433 233 T N 2.053 116.489 114.554 -0.196 0.000 2.749 233 T HA 0.164 5.629 4.350 1.858 0.000 0.295 233 T C -0.348 174.311 174.700 -0.067 0.000 0.936 233 T CA -0.332 61.692 62.100 -0.127 0.000 1.060 233 T CB -0.074 68.731 68.868 -0.106 0.000 0.904 233 T HN 0.368 nan 8.240 nan 0.000 0.500 234 H N 1.646 120.582 119.070 -0.223 0.000 2.964 234 H HA 0.270 5.941 4.556 1.858 0.000 0.328 234 H C 0.858 176.097 175.328 -0.149 0.000 1.030 234 H CA -0.513 55.414 56.048 -0.202 0.000 1.445 234 H CB 0.600 30.250 29.762 -0.187 0.000 1.449 234 H HN 0.742 nan 8.280 nan 0.000 0.581 235 A N 3.431 126.212 122.820 -0.064 0.000 2.327 235 A HA 0.021 5.456 4.320 1.858 0.000 0.255 235 A C 0.470 178.038 177.584 -0.028 0.000 1.099 235 A CA -0.524 51.480 52.037 -0.055 0.000 0.801 235 A CB 0.235 19.186 19.000 -0.081 0.000 1.062 235 A HN 0.783 nan 8.150 nan 0.000 0.496 236 E N -0.134 120.051 120.200 -0.025 0.000 2.417 236 E HA 0.371 5.836 4.350 1.858 0.000 0.261 236 E C 1.205 177.796 176.600 -0.014 0.000 1.000 236 E CA 1.591 57.983 56.400 -0.014 0.000 0.919 236 E CB -0.135 29.558 29.700 -0.012 0.000 0.955 236 E HN 1.574 nan 8.360 nan 0.000 0.455 237 G N 3.650 112.447 108.800 -0.006 0.000 2.162 237 G HA2 -0.366 4.709 3.960 1.858 0.000 0.260 237 G HA3 -0.366 4.709 3.960 1.858 0.000 0.260 237 G C 0.206 175.089 174.900 -0.028 0.000 0.976 237 G CA 0.477 45.576 45.100 -0.002 0.000 0.655 237 G HN 0.587 nan 8.290 nan 0.000 0.533 238 E N 0.724 120.893 120.200 -0.052 0.000 2.259 238 E HA 0.579 6.044 4.350 1.858 0.000 0.281 238 E C -0.184 176.320 176.600 -0.160 0.000 1.027 238 E CA -0.283 56.026 56.400 -0.153 0.000 0.838 238 E CB 0.586 30.157 29.700 -0.214 0.000 1.066 238 E HN 0.144 nan 8.360 nan 0.000 0.401 239 S N 2.786 118.238 115.700 -0.413 0.000 2.501 239 S HA 0.491 6.076 4.470 1.858 0.000 0.301 239 S C -1.085 173.185 174.600 -0.549 0.000 1.096 239 S CA -0.699 57.228 58.200 -0.454 0.000 1.063 239 S CB 1.247 63.967 63.200 -0.800 0.000 1.042 239 S HN 0.562 nan 8.310 nan 0.000 0.494 240 C N 1.791 120.880 119.300 -0.352 0.000 2.482 240 C HA 0.928 6.503 4.460 1.858 0.000 0.317 240 C C 0.494 175.410 174.990 -0.125 0.000 1.197 240 C CA -0.566 58.276 59.018 -0.293 0.000 1.432 240 C CB 1.154 28.553 27.740 -0.568 0.000 2.062 240 C HN 0.912 nan 8.230 nan 0.000 0.471 241 T N -0.251 114.278 114.554 -0.042 0.000 2.711 241 T HA 0.484 5.948 4.350 1.858 0.000 0.302 241 T C -0.369 174.418 174.700 0.146 0.000 1.373 241 T CA -0.174 61.927 62.100 0.002 0.000 1.000 241 T CB 0.532 69.333 68.868 -0.112 0.000 1.483 241 T HN 0.990 nan 8.240 nan 0.000 0.499 242 H N -0.136 119.031 119.070 0.161 0.000 2.899 242 H HA -0.110 5.560 4.556 1.857 0.000 0.282 242 H C 0.129 175.676 175.328 0.365 0.000 1.198 242 H CA 0.547 56.740 56.048 0.241 0.000 1.140 242 H CB -0.829 29.055 29.762 0.204 0.000 1.317 242 H HN 0.647 nan 8.280 nan 0.000 0.375 243 E N 1.878 122.304 120.200 0.377 0.000 2.392 243 E HA 0.273 5.738 4.350 1.858 0.000 0.264 243 E C 0.130 176.973 176.600 0.404 0.000 1.024 243 E CA 0.110 56.673 56.400 0.272 0.000 0.903 243 E CB 0.661 30.377 29.700 0.027 0.000 0.963 243 E HN 0.410 nan 8.360 nan 0.000 0.432 244 F N -0.969 119.032 119.950 0.085 0.000 2.693 244 F HA 0.565 6.205 4.527 1.855 0.000 0.309 244 F C -1.611 174.187 175.800 -0.003 0.000 1.129 244 F CA -1.674 56.380 58.000 0.090 0.000 0.948 244 F CB 0.711 39.910 39.000 0.333 0.000 1.315 244 F HN 0.329 nan 8.300 nan 0.000 0.447 245 W N 2.692 124.098 121.300 0.177 0.000 2.287 245 W HA 0.558 6.331 4.660 1.855 0.000 0.313 245 W C -0.381 176.248 176.519 0.183 0.000 1.267 245 W CA -1.004 56.382 57.345 0.067 0.000 1.201 245 W CB 1.399 30.911 29.460 0.088 0.000 1.196 245 W HN 0.390 nan 8.180 nan 0.000 0.536 246 V N 6.379 126.471 119.914 0.296 0.000 2.694 246 V HA -0.139 5.096 4.120 1.858 0.000 0.306 246 V C -1.333 174.923 176.094 0.270 0.000 1.054 246 V CA -0.575 61.906 62.300 0.302 0.000 1.161 246 V CB 0.589 32.507 31.823 0.159 0.000 0.916 246 V HN 0.468 nan 8.190 nan 0.000 0.490 247 P HA -0.118 nan 4.420 nan 0.000 0.222 247 P C 1.005 178.231 177.300 -0.124 0.000 1.147 247 P CA 1.109 64.283 63.100 0.124 0.000 0.790 247 P CB 0.052 31.890 31.700 0.230 0.000 0.780 248 D N -1.566 118.612 120.400 -0.370 0.000 2.363 248 D HA 0.029 5.784 4.640 1.858 0.000 0.220 248 D C 1.428 177.751 176.300 0.038 0.000 0.994 248 D CA 0.785 54.587 54.000 -0.330 0.000 0.890 248 D CB -1.125 39.384 40.800 -0.485 0.000 0.906 248 D HN 0.180 nan 8.370 nan 0.000 0.530 249 G N 0.225 109.049 108.800 0.040 0.000 2.148 249 G HA2 -0.365 4.709 3.960 1.858 0.000 0.254 249 G HA3 -0.365 4.709 3.960 1.858 0.000 0.254 249 G C 1.152 176.071 174.900 0.033 0.000 0.981 249 G CA 1.007 46.095 45.100 -0.020 0.000 0.670 249 G HN 0.658 nan 8.290 nan 0.000 0.528 250 S N -1.200 114.542 115.700 0.069 0.000 2.428 250 S HA 0.594 6.178 4.470 1.858 0.000 0.230 250 S C 1.127 175.805 174.600 0.129 0.000 1.014 250 S CA 1.558 59.802 58.200 0.072 0.000 0.957 250 S CB 0.239 63.465 63.200 0.043 0.000 0.784 250 S HN 2.185 nan 8.310 nan 0.000 0.499 251 A N -0.117 122.827 122.820 0.207 0.000 2.608 251 A HA 0.672 6.107 4.320 1.858 0.000 0.292 251 A C -1.707 176.021 177.584 0.239 0.000 1.066 251 A CA -0.807 51.350 52.037 0.200 0.000 0.676 251 A CB 0.777 19.820 19.000 0.071 0.000 1.277 251 A HN 0.351 nan 8.150 nan 0.000 0.413 252 L N 1.522 122.760 121.223 0.024 0.000 2.275 252 L HA 0.684 6.139 4.340 1.858 0.000 0.288 252 L C -0.693 176.044 176.870 -0.221 0.000 1.046 252 L CA -0.143 54.500 54.840 -0.330 0.000 0.805 252 L CB 1.393 43.069 42.059 -0.638 0.000 1.193 252 L HN 0.516 nan 8.230 nan 0.000 0.426 253 V N 5.970 125.623 119.914 -0.435 0.000 2.630 253 V HA 0.626 5.861 4.120 1.858 0.000 0.305 253 V C -0.707 175.286 176.094 -0.169 0.000 1.046 253 V CA -0.435 61.618 62.300 -0.412 0.000 0.934 253 V CB 1.464 32.848 31.823 -0.731 0.000 1.003 253 V HN 0.801 nan 8.190 nan 0.000 0.451 254 Y N 1.489 121.727 120.300 -0.102 0.000 2.725 254 Y HA 0.837 6.503 4.550 1.860 0.000 0.333 254 Y C -1.339 174.601 175.900 0.067 0.000 1.242 254 Y CA -1.430 56.674 58.100 0.007 0.000 1.059 254 Y CB 1.408 39.816 38.460 -0.087 0.000 1.306 254 Y HN 0.248 nan 8.280 nan 0.000 0.454 255 V N 1.817 121.850 119.914 0.199 0.000 2.513 255 V HA 0.676 5.911 4.120 1.858 0.000 0.299 255 V C -0.504 175.670 176.094 0.133 0.000 1.035 255 V CA -0.417 61.938 62.300 0.092 0.000 0.889 255 V CB 1.448 33.289 31.823 0.029 0.000 0.988 255 V HN 0.836 nan 8.190 nan 0.000 0.440 256 S N 4.114 119.891 115.700 0.129 0.000 2.513 256 S HA 0.885 6.470 4.470 1.858 0.000 0.299 256 S C -1.261 173.469 174.600 0.218 0.000 1.087 256 S CA -0.475 57.742 58.200 0.028 0.000 1.012 256 S CB 1.242 64.295 63.200 -0.245 0.000 1.044 256 S HN 0.767 nan 8.310 nan 0.000 0.485 257 Y N 1.391 121.693 120.300 0.002 0.000 2.638 257 Y HA 0.768 6.433 4.550 1.857 0.000 0.335 257 Y C -1.879 174.036 175.900 0.026 0.000 1.155 257 Y CA -1.448 56.685 58.100 0.054 0.000 1.046 257 Y CB 0.849 39.305 38.460 -0.008 0.000 1.303 257 Y HN 0.501 nan 8.280 nan 0.000 0.460 258 L N 2.364 123.713 121.223 0.210 0.000 2.362 258 L HA 0.508 5.963 4.340 1.858 0.000 0.271 258 L C -0.313 176.655 176.870 0.164 0.000 1.002 258 L CA -1.218 53.681 54.840 0.099 0.000 0.818 258 L CB 2.166 44.269 42.059 0.073 0.000 1.298 258 L HN 0.705 nan 8.230 nan 0.000 0.420 259 K N 1.161 121.631 120.400 0.117 0.000 2.489 259 K HA 0.251 5.685 4.320 1.858 0.000 0.278 259 K C 0.972 177.626 176.600 0.089 0.000 1.000 259 K CA 1.325 57.685 56.287 0.122 0.000 1.012 259 K CB 0.346 32.899 32.500 0.089 0.000 0.903 259 K HN 0.810 nan 8.250 nan 0.000 0.485 260 G N 1.334 110.182 108.800 0.081 0.000 2.194 260 G HA2 -0.235 4.840 3.960 1.858 0.000 0.236 260 G HA3 -0.235 4.840 3.960 1.858 0.000 0.236 260 G C -0.141 174.791 174.900 0.054 0.000 0.987 260 G CA 0.178 45.312 45.100 0.056 0.000 0.635 260 G HN 0.805 nan 8.290 nan 0.000 0.520 261 S N 0.114 115.857 115.700 0.072 0.000 2.536 261 S HA 0.738 6.323 4.470 1.858 0.000 0.271 261 S C -1.688 172.938 174.600 0.044 0.000 1.134 261 S CA -0.210 58.027 58.200 0.062 0.000 0.897 261 S CB 2.237 65.493 63.200 0.094 0.000 1.094 261 S HN 0.049 nan 8.310 nan 0.000 0.473 262 P HA 0.223 nan 4.420 nan 0.000 0.245 262 P C -0.556 176.677 177.300 -0.112 0.000 1.206 262 P CA 0.087 63.141 63.100 -0.076 0.000 0.781 262 P CB -0.145 31.505 31.700 -0.082 0.000 0.994 263 D N 1.509 121.873 120.400 -0.060 0.000 2.424 263 D HA 0.163 5.917 4.640 1.858 0.000 0.244 263 D C 0.354 176.537 176.300 -0.195 0.000 1.134 263 D CA 0.533 54.431 54.000 -0.171 0.000 0.881 263 D CB 0.695 41.428 40.800 -0.111 0.000 1.191 263 D HN -0.106 nan 8.370 nan 0.000 0.445 264 R N 1.084 121.339 120.500 -0.408 0.000 2.664 264 R HA 0.617 6.071 4.340 1.858 0.000 0.286 264 R C -0.953 174.987 176.300 -0.600 0.000 0.967 264 R CA -0.528 55.405 56.100 -0.279 0.000 0.933 264 R CB 0.983 31.148 30.300 -0.225 0.000 1.146 264 R HN 0.268 nan 8.270 nan 0.000 0.468 265 F N 1.865 121.826 119.950 0.019 0.000 2.569 265 F HA 0.504 6.146 4.527 1.858 0.000 0.312 265 F C -0.072 175.715 175.800 -0.022 0.000 1.109 265 F CA -0.802 57.193 58.000 -0.009 0.000 0.919 265 F CB 1.360 40.414 39.000 0.090 0.000 1.211 265 F HN 0.170 nan 8.300 nan 0.000 0.446 266 I N 3.364 123.928 120.570 -0.010 0.000 2.441 266 I HA 0.223 5.508 4.170 1.858 0.000 0.287 266 I C -0.902 175.097 176.117 -0.196 0.000 1.049 266 I CA -0.247 60.984 61.300 -0.114 0.000 1.381 266 I CB 0.589 38.458 38.000 -0.219 0.000 1.409 266 I HN 0.530 nan 8.210 nan 0.000 0.523 267 Y N 3.467 123.460 120.300 -0.511 0.000 2.562 267 Y HA 0.465 6.130 4.550 1.859 0.000 0.343 267 Y C 0.237 175.784 175.900 -0.589 0.000 1.025 267 Y CA -0.479 57.237 58.100 -0.639 0.000 1.082 267 Y CB 2.289 40.064 38.460 -1.141 0.000 1.264 267 Y HN 0.442 nan 8.280 nan 0.000 0.478 268 S N 1.074 116.659 115.700 -0.191 0.000 2.526 268 S HA 0.873 6.457 4.470 1.858 0.000 0.293 268 S C -1.398 173.229 174.600 0.045 0.000 1.092 268 S CA -0.522 57.624 58.200 -0.090 0.000 0.980 268 S CB 0.941 64.096 63.200 -0.076 0.000 1.048 268 S HN 0.732 nan 8.310 nan 0.000 0.483 269 A N 2.911 125.780 122.820 0.083 0.000 2.343 269 A HA 0.588 6.022 4.320 1.858 0.000 0.316 269 A C -0.933 176.685 177.584 0.057 0.000 1.104 269 A CA -0.694 51.394 52.037 0.085 0.000 0.768 269 A CB 1.021 20.068 19.000 0.078 0.000 1.213 269 A HN 0.811 nan 8.150 nan 0.000 0.456 270 D N 2.916 123.348 120.400 0.053 0.000 2.312 270 D HA 0.421 6.176 4.640 1.858 0.000 0.252 270 D C -1.623 174.726 176.300 0.081 0.000 1.150 270 D CA -1.361 52.680 54.000 0.068 0.000 0.870 270 D CB 1.319 42.146 40.800 0.046 0.000 1.153 270 D HN 0.188 nan 8.370 nan 0.000 0.457 271 P HA -0.070 nan 4.420 nan 0.000 0.221 271 P C 0.428 177.786 177.300 0.097 0.000 1.150 271 P CA 0.912 64.110 63.100 0.164 0.000 0.800 271 P CB 0.342 32.208 31.700 0.276 0.000 0.787 272 E N -1.630 118.613 120.200 0.072 0.000 2.060 272 E HA -0.029 5.436 4.350 1.858 0.000 0.189 272 E C 1.978 178.598 176.600 0.032 0.000 0.974 272 E CA 1.219 57.648 56.400 0.048 0.000 0.808 272 E CB -1.117 28.607 29.700 0.039 0.000 0.768 272 E HN 0.049 nan 8.360 nan 0.000 0.453 273 T N -0.018 114.553 114.554 0.028 0.000 3.014 273 T HA 0.103 5.568 4.350 1.858 0.000 0.263 273 T C 0.731 175.434 174.700 0.006 0.000 1.078 273 T CA 0.229 62.339 62.100 0.016 0.000 1.135 273 T CB -0.026 68.851 68.868 0.016 0.000 0.895 273 T HN 0.111 nan 8.240 nan 0.000 0.480 274 L N 1.011 122.238 121.223 0.008 0.000 4.367 274 L HA -0.191 5.264 4.340 1.858 0.000 0.424 274 L C 0.441 177.304 176.870 -0.013 0.000 1.152 274 L CA 0.118 54.950 54.840 -0.014 0.000 0.974 274 L CB -1.605 40.430 42.059 -0.040 0.000 2.012 274 L HN 0.412 nan 8.230 nan 0.000 0.922 275 E N 1.353 121.555 120.200 0.003 0.000 2.366 275 E HA 0.129 5.593 4.350 1.858 0.000 0.266 275 E C 0.129 176.748 176.600 0.031 0.000 1.015 275 E CA -0.189 56.217 56.400 0.009 0.000 0.906 275 E CB 0.486 30.190 29.700 0.007 0.000 0.979 275 E HN 0.209 nan 8.360 nan 0.000 0.443 276 N N 3.602 122.333 118.700 0.052 0.000 2.419 276 N HA 0.317 6.171 4.740 1.858 0.000 0.277 276 N C -1.104 174.488 175.510 0.136 0.000 1.006 276 N CA -0.430 52.700 53.050 0.134 0.000 0.923 276 N CB 1.309 39.900 38.487 0.174 0.000 1.140 276 N HN 0.330 nan 8.380 nan 0.000 0.488 277 R N 1.070 121.620 120.500 0.083 0.000 2.621 277 R HA 0.278 5.733 4.340 1.858 0.000 0.292 277 R C -0.758 175.297 176.300 -0.409 0.000 0.969 277 R CA -0.800 55.247 56.100 -0.088 0.000 0.887 277 R CB 2.140 32.385 30.300 -0.092 0.000 1.180 277 R HN 0.526 nan 8.270 nan 0.000 0.450 278 Q N 3.453 122.814 119.800 -0.732 0.000 2.293 278 Q HA 0.114 5.568 4.340 1.858 0.000 0.263 278 Q C 0.208 175.885 176.000 -0.538 0.000 1.002 278 Q CA 0.002 55.098 55.803 -1.179 0.000 0.910 278 Q CB 0.839 28.963 28.738 -1.025 0.000 1.185 278 Q HN 0.663 nan 8.270 nan 0.000 0.401 279 L N 2.492 123.453 121.223 -0.437 0.000 2.200 279 L HA 0.264 5.719 4.340 1.858 0.000 0.200 279 L C 1.059 177.845 176.870 -0.140 0.000 1.072 279 L CA 0.434 55.139 54.840 -0.224 0.000 0.787 279 L CB 0.405 42.357 42.059 -0.177 0.000 0.957 279 L HN 0.630 nan 8.230 nan 0.000 0.459 280 T N -1.354 113.132 114.554 -0.115 0.000 2.775 280 T HA 0.281 5.745 4.350 1.858 0.000 0.320 280 T C -1.045 173.654 174.700 -0.001 0.000 1.597 280 T CA -0.478 61.600 62.100 -0.037 0.000 1.022 280 T CB 1.366 70.202 68.868 -0.054 0.000 1.485 280 T HN 0.181 nan 8.240 nan 0.000 0.494 281 S N 2.501 118.175 115.700 -0.044 0.000 2.632 281 S HA 0.834 6.418 4.470 1.858 0.000 0.267 281 S C -0.005 174.411 174.600 -0.307 0.000 1.276 281 S CA -0.703 57.276 58.200 -0.368 0.000 0.998 281 S CB 0.650 63.610 63.200 -0.400 0.000 0.953 281 S HN 1.016 nan 8.310 nan 0.000 0.547 282 M N -1.445 117.924 119.600 -0.384 0.000 2.569 282 M HA 0.656 6.251 4.480 1.858 0.000 0.279 282 M C -3.277 172.872 176.300 -0.252 0.000 1.253 282 M CA -2.165 52.994 55.300 -0.234 0.000 0.867 282 M CB 1.452 33.834 32.600 -0.363 0.000 1.727 282 M HN 0.289 nan 8.290 nan 0.000 0.467 283 P HA 0.264 nan 4.420 nan 0.000 0.272 283 P C -0.691 176.505 177.300 -0.173 0.000 1.230 283 P CA -0.251 62.676 63.100 -0.288 0.000 0.788 283 P CB 0.331 31.698 31.700 -0.554 0.000 0.949 284 A N 1.437 124.171 122.820 -0.144 0.000 2.515 284 A HA 0.263 5.698 4.320 1.858 0.000 0.263 284 A C 0.179 177.751 177.584 -0.020 0.000 1.096 284 A CA 0.194 52.156 52.037 -0.124 0.000 0.769 284 A CB -1.060 17.840 19.000 -0.168 0.000 1.040 284 A HN 0.585 nan 8.150 nan 0.000 0.505 285 C N 1.292 120.607 119.300 0.025 0.000 2.667 285 C HA 0.546 6.121 4.460 1.858 0.000 0.323 285 C C 1.821 176.837 174.990 0.043 0.000 1.214 285 C CA -0.333 58.746 59.018 0.102 0.000 1.721 285 C CB 2.029 29.882 27.740 0.189 0.000 2.275 285 C HN 0.924 nan 8.230 nan 0.000 0.491 286 S N -0.703 114.950 115.700 -0.077 0.000 2.501 286 S HA 0.096 5.681 4.470 1.858 0.000 0.220 286 S C -0.110 173.857 174.600 -1.056 0.000 0.997 286 S CA 0.750 58.690 58.200 -0.434 0.000 0.919 286 S CB -0.111 62.810 63.200 -0.466 0.000 0.778 286 S HN 0.854 nan 8.310 nan 0.000 0.523 287 H N -1.418 117.452 119.070 -0.333 0.000 3.008 287 H HA 0.696 6.366 4.556 1.856 0.000 0.354 287 H C -1.413 173.702 175.328 -0.356 0.000 1.252 287 H CA -0.808 54.927 56.048 -0.521 0.000 1.117 287 H CB 1.298 30.818 29.762 -0.405 0.000 1.857 287 H HN 0.004 nan 8.280 nan 0.000 0.547 288 L N 1.635 122.671 121.223 -0.312 0.000 2.445 288 L HA 0.735 6.190 4.340 1.858 0.000 0.262 288 L C -1.683 174.786 176.870 -0.670 0.000 0.974 288 L CA -0.587 54.134 54.840 -0.198 0.000 0.822 288 L CB 1.979 44.138 42.059 0.168 0.000 1.339 288 L HN 0.756 nan 8.230 nan 0.000 0.409 289 M N 2.731 122.026 119.600 -0.509 0.000 2.520 289 M HA 0.748 6.343 4.480 1.858 0.000 0.283 289 M C -1.202 175.112 176.300 0.023 0.000 1.237 289 M CA -0.289 54.638 55.300 -0.622 0.000 0.885 289 M CB 2.295 34.734 32.600 -0.268 0.000 1.727 289 M HN 0.691 nan 8.290 nan 0.000 0.468 290 S N 1.605 117.468 115.700 0.271 0.000 2.689 290 S HA 0.853 6.438 4.470 1.858 0.000 0.306 290 S C -0.386 174.540 174.600 0.543 0.000 1.104 290 S CA -0.784 57.749 58.200 0.555 0.000 0.973 290 S CB 1.234 64.798 63.200 0.606 0.000 1.121 290 S HN 0.858 nan 8.310 nan 0.000 0.523 291 N N 0.128 118.992 118.700 0.274 0.000 2.328 291 N HA 0.063 5.917 4.740 1.858 0.000 0.277 291 N C 0.639 176.310 175.510 0.269 0.000 1.286 291 N CA -0.498 52.637 53.050 0.141 0.000 0.949 291 N CB -0.767 37.549 38.487 -0.284 0.000 1.136 291 N HN 0.738 nan 8.380 nan 0.000 0.550 292 Y N -0.282 120.102 120.300 0.139 0.000 2.165 292 Y HA -0.185 5.477 4.550 1.853 0.000 0.286 292 Y C 1.318 177.320 175.900 0.171 0.000 1.155 292 Y CA 2.553 60.759 58.100 0.176 0.000 1.164 292 Y CB -0.180 38.364 38.460 0.139 0.000 0.978 292 Y HN 0.729 nan 8.280 nan 0.000 0.513 293 D N -1.854 118.650 120.400 0.174 0.000 2.363 293 D HA 0.148 5.902 4.640 1.858 0.000 0.214 293 D C 1.573 177.928 176.300 0.091 0.000 1.093 293 D CA 0.635 54.686 54.000 0.085 0.000 0.837 293 D CB -0.289 40.591 40.800 0.134 0.000 0.948 293 D HN 0.403 nan 8.370 nan 0.000 0.507 294 G N 0.859 109.738 108.800 0.131 0.000 2.153 294 G HA2 -0.370 4.705 3.960 1.858 0.000 0.252 294 G HA3 -0.370 4.705 3.960 1.858 0.000 0.252 294 G C 1.100 176.071 174.900 0.118 0.000 0.994 294 G CA 0.885 46.076 45.100 0.152 0.000 0.698 294 G HN 0.622 nan 8.290 nan 0.000 0.521 295 S N -1.240 114.515 115.700 0.091 0.000 2.461 295 S HA 0.464 6.048 4.470 1.858 0.000 0.228 295 S C 0.877 175.517 174.600 0.067 0.000 1.005 295 S CA 0.715 58.962 58.200 0.079 0.000 0.942 295 S CB 0.326 63.575 63.200 0.082 0.000 0.776 295 S HN 0.618 nan 8.310 nan 0.000 0.514 296 L N 1.006 122.243 121.223 0.024 0.000 2.381 296 L HA 0.652 6.106 4.340 1.858 0.000 0.268 296 L C -0.505 176.502 176.870 0.228 0.000 0.997 296 L CA -0.574 54.276 54.840 0.016 0.000 0.818 296 L CB 2.121 43.981 42.059 -0.332 0.000 1.310 296 L HN 0.150 nan 8.230 nan 0.000 0.416 297 M N 2.574 122.458 119.600 0.474 0.000 2.619 297 M HA 0.650 6.244 4.480 1.858 0.000 0.297 297 M C -1.353 175.367 176.300 0.698 0.000 1.229 297 M CA -0.926 54.757 55.300 0.638 0.000 0.860 297 M CB 3.173 36.071 32.600 0.497 0.000 1.741 297 M HN 0.303 nan 8.290 nan 0.000 0.462 298 V N 0.668 120.857 119.914 0.458 0.000 2.841 298 V HA 0.989 6.223 4.120 1.858 0.000 0.310 298 V C -0.956 175.254 176.094 0.193 0.000 1.090 298 V CA -0.061 62.347 62.300 0.180 0.000 0.930 298 V CB 2.172 33.800 31.823 -0.325 0.000 1.014 298 V HN 0.967 nan 8.190 nan 0.000 0.425 299 G N 3.554 112.513 108.800 0.265 0.000 2.660 299 G HA2 0.653 5.727 3.960 1.858 0.000 0.294 299 G HA3 0.653 5.727 3.960 1.858 0.000 0.294 299 G C -1.811 173.224 174.900 0.225 0.000 1.369 299 G CA -0.554 44.700 45.100 0.258 0.000 0.912 299 G HN 0.809 nan 8.290 nan 0.000 0.479 300 D N 0.476 120.993 120.400 0.194 0.000 2.349 300 D HA 0.464 6.219 4.640 1.858 0.000 0.232 300 D C 0.842 177.360 176.300 0.364 0.000 1.071 300 D CA -0.592 53.532 54.000 0.205 0.000 0.832 300 D CB 1.211 42.018 40.800 0.012 0.000 1.086 300 D HN 0.572 nan 8.370 nan 0.000 0.504 301 G N 1.906 111.014 108.800 0.513 0.000 2.287 301 G HA2 0.216 5.291 3.960 1.858 0.000 0.235 301 G HA3 0.216 5.291 3.960 1.858 0.000 0.235 301 G C 0.240 175.421 174.900 0.468 0.000 1.258 301 G CA -0.220 45.188 45.100 0.513 0.000 0.884 301 G HN 0.424 nan 8.290 nan 0.000 0.518 302 S N 1.235 117.047 115.700 0.187 0.000 2.617 302 S HA 0.258 5.843 4.470 1.858 0.000 0.269 302 S C 0.485 174.992 174.600 -0.156 0.000 1.292 302 S CA -0.671 57.469 58.200 -0.099 0.000 1.010 302 S CB 0.838 63.894 63.200 -0.241 0.000 0.944 302 S HN 0.814 nan 8.310 nan 0.000 0.536 303 D N 1.110 121.110 120.400 -0.667 0.000 2.362 303 D HA 0.322 6.076 4.640 1.858 0.000 0.238 303 D C 0.478 176.583 176.300 -0.325 0.000 1.212 303 D CA -0.430 53.240 54.000 -0.550 0.000 0.902 303 D CB 0.291 40.481 40.800 -1.015 0.000 1.180 303 D HN 0.455 nan 8.370 nan 0.000 0.445 318 N N 0.809 119.539 118.700 0.050 0.000 2.043 318 N HA -0.142 5.712 4.740 1.858 0.000 0.193 318 N C -0.316 175.230 175.510 0.060 0.000 1.037 318 N CA 1.685 54.754 53.050 0.031 0.000 0.851 318 N CB 0.174 38.659 38.487 -0.004 0.000 1.027 318 N HN 0.148 nan 8.380 nan 0.000 0.422 319 D N -0.869 119.589 120.400 0.096 0.000 2.402 319 D HA 0.220 5.975 4.640 1.858 0.000 0.252 319 D C -2.271 174.035 176.300 0.010 0.000 1.294 319 D CA -1.816 52.264 54.000 0.134 0.000 0.948 319 D CB 1.810 42.755 40.800 0.240 0.000 1.202 319 D HN 0.157 nan 8.370 nan 0.000 0.561 320 P HA 0.136 nan 4.420 nan 0.000 0.255 320 P C 0.007 176.542 177.300 -1.274 0.000 1.248 320 P CA -0.154 62.435 63.100 -0.851 0.000 0.807 320 P CB -0.068 31.144 31.700 -0.812 0.000 1.150 321 F N 0.157 119.794 119.950 -0.521 0.000 2.377 321 F HA 0.338 5.979 4.527 1.857 0.000 0.328 321 F C 1.099 176.566 175.800 -0.556 0.000 1.094 321 F CA -1.049 56.586 58.000 -0.608 0.000 1.093 321 F CB 0.865 39.428 39.000 -0.729 0.000 1.214 321 F HN -0.350 nan 8.300 nan 0.000 0.518 322 L N 2.721 123.725 121.223 -0.364 0.000 2.289 322 L HA 0.385 5.839 4.340 1.858 0.000 0.285 322 L C -1.159 175.405 176.870 -0.510 0.000 1.049 322 L CA -0.633 54.007 54.840 -0.333 0.000 0.804 322 L CB 0.736 42.571 42.059 -0.373 0.000 1.195 322 L HN 0.487 nan 8.230 nan 0.000 0.428 323 Y N 1.888 122.103 120.300 -0.141 0.000 2.429 323 Y HA 0.579 6.241 4.550 1.852 0.000 0.342 323 Y C -0.114 175.507 175.900 -0.465 0.000 1.004 323 Y CA -0.885 57.007 58.100 -0.346 0.000 1.075 323 Y CB 2.038 40.206 38.460 -0.488 0.000 1.214 323 Y HN 0.128 nan 8.280 nan 0.000 0.455 324 V N 4.170 123.899 119.914 -0.308 0.000 2.495 324 V HA 0.411 5.645 4.120 1.858 0.000 0.298 324 V C -1.014 174.890 176.094 -0.318 0.000 1.031 324 V CA -1.067 61.116 62.300 -0.196 0.000 0.871 324 V CB 1.202 33.005 31.823 -0.034 0.000 0.988 324 V HN 0.497 nan 8.190 nan 0.000 0.432 325 F N 3.368 123.432 119.950 0.190 0.000 2.388 325 F HA 0.431 6.079 4.527 1.868 0.000 0.358 325 F C 0.534 176.401 175.800 0.112 0.000 1.122 325 F CA -0.645 57.439 58.000 0.140 0.000 1.056 325 F CB 1.029 40.092 39.000 0.105 0.000 1.155 325 F HN 0.388 nan 8.300 nan 0.000 0.461 326 N N 4.413 123.249 118.700 0.226 0.000 2.415 326 N HA 0.110 5.965 4.740 1.858 0.000 0.246 326 N C 0.560 176.146 175.510 0.127 0.000 1.078 326 N CA -0.180 52.935 53.050 0.109 0.000 0.942 326 N CB 0.740 39.253 38.487 0.043 0.000 1.140 326 N HN 0.536 nan 8.380 nan 0.000 0.501 327 M N 2.717 122.386 119.600 0.115 0.000 2.595 327 M HA 0.039 5.634 4.480 1.858 0.000 0.248 327 M C 1.238 177.578 176.300 0.067 0.000 1.119 327 M CA 0.608 55.964 55.300 0.093 0.000 1.079 327 M CB -0.354 32.301 32.600 0.092 0.000 1.472 327 M HN 0.453 nan 8.290 nan 0.000 0.501 328 K N 0.228 120.670 120.400 0.070 0.000 2.137 328 K HA -0.016 5.419 4.320 1.858 0.000 0.202 328 K C 1.505 178.139 176.600 0.057 0.000 1.052 328 K CA 0.917 57.241 56.287 0.062 0.000 0.961 328 K CB 0.117 32.663 32.500 0.076 0.000 0.741 328 K HN 0.227 nan 8.250 nan 0.000 0.452 329 N N -0.583 118.156 118.700 0.065 0.000 2.368 329 N HA 0.000 5.855 4.740 1.858 0.000 0.176 329 N C 0.706 176.246 175.510 0.050 0.000 1.021 329 N CA 1.041 54.128 53.050 0.062 0.000 0.888 329 N CB 0.692 39.229 38.487 0.084 0.000 0.995 329 N HN 0.289 nan 8.380 nan 0.000 0.437 330 G N 0.137 108.972 108.800 0.058 0.000 2.153 330 G HA2 -0.285 4.790 3.960 1.858 0.000 0.252 330 G HA3 -0.285 4.790 3.960 1.858 0.000 0.252 330 G C 0.162 175.089 174.900 0.045 0.000 0.994 330 G CA 0.937 46.066 45.100 0.048 0.000 0.698 330 G HN 0.514 nan 8.290 nan 0.000 0.521 331 T N -2.681 111.909 114.554 0.059 0.000 2.928 331 T HA 0.694 6.159 4.350 1.858 0.000 0.284 331 T C -0.252 174.404 174.700 -0.075 0.000 1.008 331 T CA -0.136 61.947 62.100 -0.028 0.000 1.057 331 T CB 2.547 71.409 68.868 -0.010 0.000 1.018 331 T HN 0.536 nan 8.240 nan 0.000 0.493 332 Q N 0.578 120.187 119.800 -0.319 0.000 2.365 332 Q HA 0.339 5.793 4.340 1.858 0.000 0.269 332 Q C -1.488 174.122 176.000 -0.651 0.000 1.061 332 Q CA -0.839 54.771 55.803 -0.322 0.000 0.816 332 Q CB 1.228 29.873 28.738 -0.155 0.000 1.325 332 Q HN 0.864 nan 8.270 nan 0.000 0.446 333 H N 2.998 121.949 119.070 -0.199 0.000 2.840 333 H HA 0.247 5.979 4.556 1.961 0.000 0.340 333 H C -1.013 174.219 175.328 -0.160 0.000 1.004 333 H CA -0.612 55.337 56.048 -0.165 0.000 1.288 333 H CB 1.613 31.260 29.762 -0.192 0.000 1.607 333 H HN 0.531 nan 8.280 nan 0.000 0.522 334 R N 3.187 123.632 120.500 -0.091 0.000 2.248 334 R HA 0.146 5.601 4.340 1.858 0.000 0.337 334 R C 0.965 177.140 176.300 -0.210 0.000 1.106 334 R CA -0.175 55.764 56.100 -0.269 0.000 0.959 334 R CB 0.096 30.148 30.300 -0.414 0.000 1.075 334 R HN 0.505 nan 8.270 nan 0.000 0.480 335 V N 1.287 121.083 119.914 -0.197 0.000 2.825 335 V HA 0.488 5.723 4.120 1.858 0.000 0.246 335 V C 0.602 176.639 176.094 -0.094 0.000 1.068 335 V CA 0.847 63.075 62.300 -0.121 0.000 1.088 335 V CB -0.103 31.652 31.823 -0.113 0.000 0.733 335 V HN 0.662 nan 8.190 nan 0.000 0.468 336 A N -0.202 122.549 122.820 -0.114 0.000 2.544 336 A HA 0.722 6.156 4.320 1.858 0.000 0.291 336 A C -0.929 176.583 177.584 -0.120 0.000 1.055 336 A CA -1.098 50.891 52.037 -0.079 0.000 0.651 336 A CB 0.811 19.754 19.000 -0.095 0.000 1.296 336 A HN 0.320 nan 8.150 nan 0.000 0.431 337 R N 0.894 121.291 120.500 -0.172 0.000 2.297 337 R HA 0.405 5.860 4.340 1.858 0.000 0.308 337 R C 0.975 177.003 176.300 -0.454 0.000 1.029 337 R CA -0.232 55.616 56.100 -0.419 0.000 0.929 337 R CB 0.680 30.730 30.300 -0.416 0.000 1.046 337 R HN 0.961 nan 8.270 nan 0.000 0.461 338 H N 1.272 120.032 119.070 -0.516 0.000 2.415 338 H HA -0.012 5.657 4.556 1.855 0.000 0.297 338 H C -0.277 174.850 175.328 -0.334 0.000 1.048 338 H CA 0.184 55.931 56.048 -0.503 0.000 1.365 338 H CB 0.325 29.745 29.762 -0.570 0.000 1.421 338 H HN 0.583 nan 8.280 nan 0.000 0.533 339 D N 1.306 121.403 120.400 -0.505 0.000 2.882 339 D HA -0.156 5.599 4.640 1.858 0.000 0.229 339 D C -0.038 176.172 176.300 -0.150 0.000 1.167 339 D CA 1.280 55.090 54.000 -0.317 0.000 0.759 339 D CB -1.632 38.990 40.800 -0.297 0.000 1.088 339 D HN 0.469 nan 8.370 nan 0.000 0.425 340 T N -0.874 113.678 114.554 -0.003 0.000 2.898 340 T HA 0.234 5.698 4.350 1.858 0.000 0.301 340 T C 1.629 176.179 174.700 -0.251 0.000 1.049 340 T CA 0.528 62.473 62.100 -0.259 0.000 1.095 340 T CB 1.036 69.529 68.868 -0.626 0.000 0.976 340 T HN 0.179 nan 8.240 nan 0.000 0.539 341 S N 2.723 118.353 115.700 -0.117 0.000 2.501 341 S HA -0.013 5.571 4.470 1.858 0.000 0.220 341 S C 0.887 175.644 174.600 0.262 0.000 0.997 341 S CA 0.415 58.666 58.200 0.085 0.000 0.919 341 S CB -0.766 62.511 63.200 0.129 0.000 0.778 341 S HN 1.017 nan 8.310 nan 0.000 0.523 342 W N 1.114 122.501 121.300 0.145 0.000 2.869 342 W HA -0.204 5.570 4.660 1.856 0.000 0.285 342 W C 0.249 176.892 176.519 0.206 0.000 1.098 342 W CA 0.247 57.695 57.345 0.171 0.000 0.571 342 W CB -2.144 27.380 29.460 0.107 0.000 2.131 342 W HN 0.187 nan 8.180 nan 0.000 1.367 343 K N 0.432 121.042 120.400 0.350 0.000 2.219 343 K HA 0.377 5.811 4.320 1.858 0.000 0.258 343 K C 0.566 177.344 176.600 0.295 0.000 1.008 343 K CA -0.491 55.946 56.287 0.250 0.000 0.928 343 K CB 0.823 33.384 32.500 0.101 0.000 0.983 343 K HN -0.237 nan 8.250 nan 0.000 0.484 344 V N 3.301 123.322 119.914 0.178 0.000 2.530 344 V HA 0.164 5.399 4.120 1.858 0.000 0.282 344 V C -0.429 175.735 176.094 0.117 0.000 1.048 344 V CA 0.007 62.427 62.300 0.200 0.000 0.997 344 V CB -0.070 31.833 31.823 0.134 0.000 0.987 344 V HN 0.466 nan 8.190 nan 0.000 0.477 345 F N 2.121 122.188 119.950 0.196 0.000 2.482 345 F HA 0.406 6.048 4.527 1.858 0.000 0.331 345 F C 0.908 176.863 175.800 0.258 0.000 1.115 345 F CA -0.668 57.472 58.000 0.232 0.000 0.955 345 F CB 1.469 40.636 39.000 0.278 0.000 1.136 345 F HN 0.631 nan 8.300 nan 0.000 0.452 346 E N 2.003 122.376 120.200 0.289 0.000 2.328 346 E HA -0.274 5.191 4.350 1.858 0.000 0.233 346 E C 1.133 177.730 176.600 -0.005 0.000 1.219 346 E CA 0.641 57.102 56.400 0.103 0.000 0.717 346 E CB -1.319 28.406 29.700 0.041 0.000 1.210 346 E HN 1.151 nan 8.360 nan 0.000 0.381 347 G N 0.313 109.138 108.800 0.042 0.000 2.184 347 G HA2 -0.352 4.723 3.960 1.858 0.000 0.264 347 G HA3 -0.352 4.723 3.960 1.858 0.000 0.264 347 G C -0.060 174.853 174.900 0.021 0.000 0.975 347 G CA 0.333 45.438 45.100 0.009 0.000 0.642 347 G HN 0.488 nan 8.290 nan 0.000 0.536 348 D N 0.222 120.674 120.400 0.086 0.000 2.313 348 D HA 0.388 6.142 4.640 1.858 0.000 0.239 348 D C 1.347 177.716 176.300 0.115 0.000 1.142 348 D CA -0.669 53.384 54.000 0.089 0.000 0.847 348 D CB 0.468 41.399 40.800 0.219 0.000 1.082 348 D HN 0.096 nan 8.370 nan 0.000 0.480 349 R N 2.394 122.907 120.500 0.022 0.000 2.310 349 R HA 0.053 5.508 4.340 1.858 0.000 0.202 349 R C 0.947 177.208 176.300 -0.065 0.000 0.933 349 R CA 0.180 56.331 56.100 0.084 0.000 1.054 349 R CB 0.295 30.653 30.300 0.097 0.000 0.985 349 R HN 0.527 nan 8.270 nan 0.000 0.489 350 Q N -0.356 119.309 119.800 -0.226 0.000 2.316 350 Q HA 0.119 5.573 4.340 1.858 0.000 0.235 350 Q C 1.830 177.759 176.000 -0.118 0.000 0.863 350 Q CA 0.145 55.675 55.803 -0.454 0.000 0.939 350 Q CB 0.284 28.790 28.738 -0.387 0.000 1.108 350 Q HN 0.043 nan 8.270 nan 0.000 0.522 351 V N 2.041 122.014 119.914 0.098 0.000 2.490 351 V HA -0.183 5.052 4.120 1.858 0.000 0.250 351 V C 1.880 178.029 176.094 0.092 0.000 1.061 351 V CA 2.499 64.932 62.300 0.222 0.000 1.064 351 V CB -0.298 31.693 31.823 0.280 0.000 0.670 351 V HN 0.499 nan 8.190 nan 0.000 0.461 352 T N -3.314 111.321 114.554 0.135 0.000 3.107 352 T HA 0.122 5.587 4.350 1.858 0.000 0.249 352 T C 0.633 175.301 174.700 -0.053 0.000 1.096 352 T CA -0.234 61.894 62.100 0.046 0.000 1.012 352 T CB -0.743 68.203 68.868 0.130 0.000 0.977 352 T HN 0.669 nan 8.240 nan 0.000 0.527 353 H N 2.506 121.470 119.070 -0.176 0.000 2.929 353 H HA 0.078 5.749 4.556 1.858 0.000 0.317 353 H C -1.516 173.513 175.328 -0.497 0.000 1.031 353 H CA -1.991 53.826 56.048 -0.386 0.000 1.466 353 H CB 1.240 30.657 29.762 -0.576 0.000 1.482 353 H HN 0.121 nan 8.280 nan 0.000 0.561 354 P HA -0.154 nan 4.420 nan 0.000 0.217 354 P C -0.443 176.886 177.300 0.048 0.000 1.150 354 P CA 1.201 64.202 63.100 -0.164 0.000 0.832 354 P CB 0.193 31.675 31.700 -0.364 0.000 0.787 355 H N -2.528 116.509 119.070 -0.056 0.000 2.677 355 H HA -0.096 5.573 4.556 1.856 0.000 0.321 355 H C -1.895 173.474 175.328 0.069 0.000 1.171 355 H CA -0.761 55.270 56.048 -0.028 0.000 1.139 355 H CB -1.423 28.473 29.762 0.224 0.000 1.515 355 H HN 0.355 nan 8.280 nan 0.000 0.423 356 P HA 0.102 nan 4.420 nan 0.000 0.271 356 P C -0.114 177.198 177.300 0.021 0.000 1.218 356 P CA 0.171 63.303 63.100 0.053 0.000 0.780 356 P CB 1.816 33.465 31.700 -0.084 0.000 0.901 357 S N 1.159 116.895 115.700 0.061 0.000 2.671 357 S HA 0.668 6.253 4.470 1.858 0.000 0.277 357 S C -0.938 173.653 174.600 -0.014 0.000 1.165 357 S CA -0.760 57.488 58.200 0.080 0.000 0.822 357 S CB 0.696 64.083 63.200 0.312 0.000 1.150 357 S HN 0.146 nan 8.310 nan 0.000 0.479 358 F N 2.142 122.221 119.950 0.215 0.000 2.385 358 F HA 0.472 6.100 4.527 1.835 0.000 0.336 358 F C 1.562 177.396 175.800 0.057 0.000 1.100 358 F CA -0.269 57.820 58.000 0.150 0.000 1.116 358 F CB 1.367 40.459 39.000 0.152 0.000 1.166 358 F HN 0.802 nan 8.300 nan 0.000 0.511 359 T N 0.127 114.722 114.554 0.067 0.000 2.855 359 T HA 0.076 5.541 4.350 1.858 0.000 0.314 359 T C -1.931 172.668 174.700 -0.168 0.000 1.077 359 T CA -1.272 60.586 62.100 -0.404 0.000 1.095 359 T CB 0.637 69.274 68.868 -0.386 0.000 0.987 359 T HN 0.325 nan 8.240 nan 0.000 0.546 360 P HA -0.085 nan 4.420 nan 0.000 0.219 360 P C 1.025 178.306 177.300 -0.032 0.000 1.146 360 P CA 1.117 64.177 63.100 -0.067 0.000 0.808 360 P CB -0.084 31.578 31.700 -0.062 0.000 0.779 361 D N -2.489 117.880 120.400 -0.052 0.000 2.340 361 D HA -0.073 5.681 4.640 1.858 0.000 0.220 361 D C 0.194 176.503 176.300 0.016 0.000 1.039 361 D CA 0.158 54.142 54.000 -0.027 0.000 0.866 361 D CB -0.920 39.855 40.800 -0.042 0.000 0.913 361 D HN -0.027 nan 8.370 nan 0.000 0.523 362 D N -0.254 120.195 120.400 0.081 0.000 3.059 362 D HA -0.155 5.600 4.640 1.858 0.000 0.220 362 D C 0.858 177.344 176.300 0.310 0.000 1.169 362 D CA 0.677 54.783 54.000 0.177 0.000 0.902 362 D CB -0.726 40.122 40.800 0.080 0.000 1.116 362 D HN 0.363 nan 8.370 nan 0.000 0.417 363 K N -0.322 120.203 120.400 0.209 0.000 2.352 363 K HA 0.129 5.563 4.320 1.858 0.000 0.194 363 K C 0.876 177.621 176.600 0.241 0.000 1.038 363 K CA 0.492 56.915 56.287 0.227 0.000 1.023 363 K CB 0.852 33.401 32.500 0.081 0.000 0.840 363 K HN 0.385 nan 8.250 nan 0.000 0.519 364 Q N 0.289 120.217 119.800 0.212 0.000 2.456 364 Q HA 0.515 5.970 4.340 1.858 0.000 0.283 364 Q C -0.797 175.301 176.000 0.164 0.000 1.084 364 Q CA -0.745 55.154 55.803 0.160 0.000 0.801 364 Q CB 2.767 31.558 28.738 0.089 0.000 1.434 364 Q HN 0.076 nan 8.270 nan 0.000 0.419 365 I N -1.092 119.548 120.570 0.117 0.000 2.530 365 I HA 0.626 5.911 4.170 1.858 0.000 0.297 365 I C -1.168 175.086 176.117 0.229 0.000 1.011 365 I CA -1.261 60.081 61.300 0.069 0.000 1.107 365 I CB 1.244 39.185 38.000 -0.099 0.000 1.285 365 I HN 0.395 nan 8.210 nan 0.000 0.436 366 L N 7.245 128.618 121.223 0.250 0.000 2.295 366 L HA 0.754 6.209 4.340 1.858 0.000 0.285 366 L C -1.023 176.039 176.870 0.321 0.000 1.035 366 L CA -0.059 54.936 54.840 0.259 0.000 0.806 366 L CB 1.193 43.451 42.059 0.331 0.000 1.214 366 L HN 0.721 nan 8.230 nan 0.000 0.426 367 F N 0.509 120.507 119.950 0.079 0.000 2.686 367 F HA 0.736 6.375 4.527 1.853 0.000 0.311 367 F C -0.758 175.096 175.800 0.089 0.000 1.128 367 F CA -0.805 57.230 58.000 0.059 0.000 0.946 367 F CB 1.011 40.009 39.000 -0.003 0.000 1.336 367 F HN 0.324 nan 8.300 nan 0.000 0.457 368 T N 1.414 116.064 114.554 0.160 0.000 2.875 368 T HA 0.612 6.077 4.350 1.858 0.000 0.284 368 T C -0.775 173.997 174.700 0.120 0.000 0.995 368 T CA -0.543 61.598 62.100 0.068 0.000 1.060 368 T CB 1.408 70.298 68.868 0.037 0.000 0.967 368 T HN 0.806 nan 8.240 nan 0.000 0.476 369 S N 0.570 116.331 115.700 0.103 0.000 2.550 369 S HA 0.388 5.973 4.470 1.858 0.000 0.270 369 S C -0.924 173.667 174.600 -0.015 0.000 1.145 369 S CA -0.800 57.385 58.200 -0.024 0.000 0.852 369 S CB 1.402 64.514 63.200 -0.146 0.000 1.119 369 S HN 0.798 nan 8.310 nan 0.000 0.465 370 D N 2.905 123.250 120.400 -0.091 0.000 2.388 370 D HA 0.051 5.805 4.640 1.858 0.000 0.221 370 D C 1.555 177.817 176.300 -0.062 0.000 1.133 370 D CA -0.113 53.843 54.000 -0.073 0.000 0.831 370 D CB 0.044 40.824 40.800 -0.033 0.000 0.962 370 D HN 0.249 nan 8.370 nan 0.000 0.502 371 V N 0.652 120.453 119.914 -0.189 0.000 2.439 371 V HA -0.294 4.941 4.120 1.858 0.000 0.253 371 V C 1.026 176.970 176.094 -0.250 0.000 1.074 371 V CA 2.079 64.196 62.300 -0.305 0.000 1.076 371 V CB -0.564 30.930 31.823 -0.548 0.000 0.664 371 V HN 0.416 nan 8.190 nan 0.000 0.461 372 H N -1.427 117.669 119.070 0.042 0.000 2.520 372 H HA 0.513 6.183 4.556 1.856 0.000 0.284 372 H C 1.038 176.377 175.328 0.018 0.000 1.037 372 H CA 0.273 56.335 56.048 0.024 0.000 1.168 372 H CB 0.757 30.539 29.762 0.034 0.000 1.497 372 H HN 0.597 nan 8.280 nan 0.000 0.547 373 G N 0.278 109.142 108.800 0.107 0.000 1.701 373 G HA2 -0.134 4.940 3.960 1.858 0.000 0.057 373 G HA3 -0.134 4.940 3.960 1.858 0.000 0.057 373 G C -0.745 174.210 174.900 0.093 0.000 1.314 373 G CA -0.850 44.311 45.100 0.101 0.000 1.162 373 G HN 0.113 nan 8.290 nan 0.000 0.358 374 K N 1.542 121.931 120.400 -0.020 0.000 2.109 374 K HA 0.553 5.988 4.320 1.858 0.000 0.243 374 K C -2.590 173.793 176.600 -0.362 0.000 1.006 374 K CA -1.730 54.403 56.287 -0.257 0.000 0.917 374 K CB 1.221 33.587 32.500 -0.222 0.000 1.081 374 K HN 0.079 nan 8.250 nan 0.000 0.468 375 P HA -0.078 nan 4.420 nan 0.000 0.263 375 P C -1.376 175.748 177.300 -0.293 0.000 1.175 375 P CA 0.502 63.357 63.100 -0.409 0.000 0.761 375 P CB 0.624 32.026 31.700 -0.497 0.000 0.794 376 A N 3.163 125.876 122.820 -0.179 0.000 2.569 376 A HA 0.704 6.138 4.320 1.858 0.000 0.290 376 A C -1.563 175.805 177.584 -0.360 0.000 1.136 376 A CA -0.581 51.276 52.037 -0.300 0.000 0.710 376 A CB 0.801 19.593 19.000 -0.346 0.000 1.303 376 A HN 0.356 nan 8.150 nan 0.000 0.413 377 L N 0.762 121.636 121.223 -0.581 0.000 2.307 377 L HA 0.636 6.091 4.340 1.858 0.000 0.282 377 L C -1.173 175.160 176.870 -0.895 0.000 1.051 377 L CA 0.162 54.657 54.840 -0.576 0.000 0.804 377 L CB 0.886 42.615 42.059 -0.549 0.000 1.197 377 L HN 0.627 nan 8.230 nan 0.000 0.431 378 Y N 2.944 122.851 120.300 -0.655 0.000 2.512 378 Y HA 0.643 6.306 4.550 1.855 0.000 0.348 378 Y C -0.631 174.919 175.900 -0.584 0.000 0.990 378 Y CA -0.776 56.895 58.100 -0.714 0.000 1.033 378 Y CB 1.694 39.453 38.460 -1.169 0.000 1.259 378 Y HN 0.264 nan 8.280 nan 0.000 0.461 379 L N 2.950 124.072 121.223 -0.168 0.000 2.319 379 L HA 0.809 6.264 4.340 1.858 0.000 0.281 379 L C -0.410 176.505 176.870 0.074 0.000 1.005 379 L CA -0.893 53.938 54.840 -0.016 0.000 0.828 379 L CB 1.509 43.540 42.059 -0.046 0.000 1.227 379 L HN 0.781 nan 8.230 nan 0.000 0.415 380 A N 2.269 125.215 122.820 0.210 0.000 2.292 380 A HA 0.675 6.110 4.320 1.858 0.000 0.319 380 A C -0.033 177.608 177.584 0.095 0.000 1.206 380 A CA -0.391 51.739 52.037 0.156 0.000 0.835 380 A CB 0.766 19.895 19.000 0.216 0.000 1.164 380 A HN 0.593 nan 8.150 nan 0.000 0.505 381 T N 3.827 118.414 114.554 0.056 0.000 2.794 381 T HA 0.357 5.821 4.350 1.858 0.000 0.296 381 T C 0.323 175.073 174.700 0.083 0.000 0.949 381 T CA 0.031 62.175 62.100 0.073 0.000 1.101 381 T CB 0.018 68.916 68.868 0.050 0.000 0.905 381 T HN 0.440 nan 8.240 nan 0.000 0.516 382 L N 6.556 127.862 121.223 0.138 0.000 2.455 382 L HA 0.242 5.696 4.340 1.858 0.000 0.272 382 L C -1.433 175.518 176.870 0.135 0.000 1.174 382 L CA -1.803 53.104 54.840 0.112 0.000 0.869 382 L CB -0.016 42.137 42.059 0.156 0.000 1.130 382 L HN 0.385 nan 8.230 nan 0.000 0.474 383 P HA 0.036 nan 4.420 nan 0.000 0.269 383 P C 0.129 177.509 177.300 0.133 0.000 1.209 383 P CA -0.228 62.908 63.100 0.060 0.000 0.776 383 P CB 0.807 32.507 31.700 0.001 0.000 0.876 384 E N 0.936 121.238 120.200 0.171 0.000 2.171 384 E HA -0.182 5.283 4.350 1.858 0.000 0.197 384 E C 1.876 178.596 176.600 0.200 0.000 0.997 384 E CA 1.824 58.372 56.400 0.247 0.000 0.810 384 E CB -0.252 29.533 29.700 0.140 0.000 0.738 384 E HN 0.573 nan 8.360 nan 0.000 0.467 385 S N 0.405 116.145 115.700 0.068 0.000 2.465 385 S HA -0.117 5.467 4.470 1.858 0.000 0.241 385 S C 2.076 176.572 174.600 -0.174 0.000 1.000 385 S CA 0.763 58.975 58.200 0.020 0.000 0.964 385 S CB -0.351 62.880 63.200 0.052 0.000 0.763 385 S HN 0.041 nan 8.310 nan 0.000 0.512 386 V N 0.198 119.820 119.914 -0.487 0.000 2.392 386 V HA -0.095 5.140 4.120 1.858 0.000 0.249 386 V C 1.706 177.323 176.094 -0.796 0.000 1.059 386 V CA 1.359 62.959 62.300 -1.167 0.000 1.051 386 V CB -0.697 30.258 31.823 -1.446 0.000 0.658 386 V HN 0.737 nan 8.190 nan 0.000 0.455 387 W N -0.028 121.188 121.300 -0.140 0.000 3.102 387 W HA 0.386 4.999 4.660 -0.078 0.000 0.401 387 W C 0.719 177.228 176.519 -0.017 0.000 1.070 387 W CA -0.640 56.671 57.345 -0.057 0.000 1.921 387 W CB -0.298 29.135 29.460 -0.044 0.000 1.118 387 W HN 0.291 nan 8.180 nan 0.000 0.647 388 K N 0.000 120.486 120.400 0.144 0.000 2.780 388 K HA 0.000 5.435 4.320 1.858 0.000 0.191 388 K CA 0.000 56.359 56.287 0.120 0.000 0.838 388 K CB 0.000 32.561 32.500 0.101 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543