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 3dh7_1_C DATA FIRST_RESID 9 DATA SEQUENCE KHLEACLEGE VAYQKTTTGL EGFRLRYQAL AGLALSEVDL TTPFLGKTLK DATA SEQUENCE APFLIGAMTX XXXXXERINL ALAEAAEALG VGMMLGSGRI LLERPEALRX DATA SEQUENCE XRVRKVAPKA LLIANLGLAQ LRRYGRDDLL RLVEMLEADA LAFHVNPLQE DATA SEQUENCE AVQRGDTDFR GLVERLAELL PLPFPVMVKE VGHGLSREAA LALRDLPLAA DATA SEQUENCE VDVAGAGGTS WARVEEWVRF GEVRHPELCE IGIPTARAIL EVREVLPHLP DATA SEQUENCE LVASGGVYTG TDGAKALALG ADLLAVARPL LRPALEGAER VAAWIGDYLE DATA SEQUENCE ELRTALFAIG ARNPKEARGR VERV 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.640 176.600 0.066 0.000 0.988 9 K CA 0.000 56.295 56.287 0.014 0.000 0.838 9 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 10 H N 1.429 120.559 119.070 0.100 0.000 2.456 10 H HA 0.040 4.602 4.556 0.010 0.000 0.296 10 H C 1.937 177.313 175.328 0.080 0.000 1.079 10 H CA 1.513 57.637 56.048 0.126 0.000 1.322 10 H CB -0.053 29.851 29.762 0.238 0.000 1.388 10 H HN 0.265 nan 8.280 nan 0.000 0.538 11 L N 1.256 122.601 121.223 0.202 0.000 2.021 11 L HA -0.243 4.103 4.340 0.010 0.000 0.215 11 L C 1.921 178.831 176.870 0.068 0.000 1.074 11 L CA 1.865 56.773 54.840 0.115 0.000 0.760 11 L CB -0.309 41.797 42.059 0.078 0.000 0.889 11 L HN 0.388 nan 8.230 nan 0.000 0.433 12 E N -0.056 120.192 120.200 0.081 0.000 2.058 12 E HA -0.248 4.108 4.350 0.010 0.000 0.194 12 E C 2.141 178.774 176.600 0.056 0.000 0.997 12 E CA 1.263 57.708 56.400 0.075 0.000 0.801 12 E CB -0.253 29.511 29.700 0.106 0.000 0.746 12 E HN 0.644 nan 8.360 nan 0.000 0.450 13 A N 1.541 124.406 122.820 0.074 0.000 1.873 13 A HA -0.239 4.087 4.320 0.010 0.000 0.218 13 A C 2.572 179.989 177.584 -0.278 0.000 1.193 13 A CA 1.691 53.655 52.037 -0.123 0.000 0.629 13 A CB -1.133 17.842 19.000 -0.042 0.000 0.826 13 A HN 0.404 nan 8.150 nan 0.000 0.447 14 C N -0.981 118.203 119.300 -0.194 0.000 2.429 14 C HA -0.055 4.410 4.460 0.010 0.000 0.277 14 C C 2.576 177.453 174.990 -0.187 0.000 1.262 14 C CA 0.851 59.733 59.018 -0.226 0.000 1.733 14 C CB -1.321 26.337 27.740 -0.136 0.000 2.010 14 C HN 0.571 nan 8.230 nan 0.000 0.483 15 L N 0.848 122.000 121.223 -0.119 0.000 1.988 15 L HA -0.097 4.249 4.340 0.010 0.000 0.207 15 L C 2.444 179.248 176.870 -0.110 0.000 1.071 15 L CA 2.075 56.860 54.840 -0.092 0.000 0.744 15 L CB -1.442 40.592 42.059 -0.041 0.000 0.893 15 L HN 0.476 nan 8.230 nan 0.000 0.433 16 E N -1.253 118.882 120.200 -0.109 0.000 2.099 16 E HA 0.082 4.438 4.350 0.010 0.000 0.191 16 E C 1.149 177.607 176.600 -0.237 0.000 0.962 16 E CA 0.293 56.643 56.400 -0.083 0.000 0.826 16 E CB -0.171 29.561 29.700 0.054 0.000 0.788 16 E HN 0.409 nan 8.360 nan 0.000 0.461 17 G N 1.555 109.989 108.800 -0.610 0.000 2.634 17 G HA2 0.026 3.992 3.960 0.010 0.000 0.255 17 G HA3 0.026 3.992 3.960 0.010 0.000 0.255 17 G C -0.211 173.977 174.900 -1.187 0.000 1.205 17 G CA -0.517 43.619 45.100 -1.607 0.000 0.884 17 G HN 0.019 nan 8.290 nan 0.000 0.549 18 E N 1.299 120.712 120.200 -1.311 0.000 1.802 18 E HA 0.072 4.428 4.350 0.010 0.000 0.265 18 E C 1.135 177.419 176.600 -0.526 0.000 1.168 18 E CA -0.268 55.792 56.400 -0.566 0.000 1.033 18 E CB 0.602 30.173 29.700 -0.214 0.000 1.095 18 E HN 0.331 nan 8.360 nan 0.000 0.436 19 V N -1.125 118.485 119.914 -0.507 0.000 3.471 19 V HA 0.228 4.354 4.120 0.010 0.000 0.258 19 V C 1.181 177.099 176.094 -0.294 0.000 1.192 19 V CA 0.052 62.098 62.300 -0.424 0.000 1.116 19 V CB -0.290 31.226 31.823 -0.512 0.000 0.792 19 V HN 0.398 nan 8.190 nan 0.000 0.459 20 A N -0.159 122.551 122.820 -0.184 0.000 2.520 20 A HA 0.343 4.669 4.320 0.010 0.000 0.235 20 A C -0.147 177.433 177.584 -0.006 0.000 1.065 20 A CA -0.064 51.956 52.037 -0.028 0.000 0.764 20 A CB -0.486 18.528 19.000 0.023 0.000 1.002 20 A HN 0.437 nan 8.150 nan 0.000 0.502 21 Y N 0.419 120.701 120.300 -0.031 0.000 2.805 21 Y HA -0.017 4.539 4.550 0.010 0.000 0.337 21 Y C 1.719 177.623 175.900 0.007 0.000 1.252 21 Y CA 1.041 59.136 58.100 -0.008 0.000 1.515 21 Y CB 0.585 39.040 38.460 -0.007 0.000 1.305 21 Y HN 0.681 nan 8.280 nan 0.000 0.600 22 Q N 1.933 121.814 119.800 0.135 0.000 2.352 22 Q HA 0.099 4.445 4.340 0.010 0.000 0.212 22 Q C 0.702 176.766 176.000 0.107 0.000 0.888 22 Q CA 0.664 56.526 55.803 0.098 0.000 0.934 22 Q CB 0.676 29.450 28.738 0.060 0.000 1.093 22 Q HN 0.766 nan 8.270 nan 0.000 0.523 23 K N -0.439 120.048 120.400 0.145 0.000 2.567 23 K HA 0.163 4.489 4.320 0.010 0.000 0.199 23 K C 0.263 176.926 176.600 0.106 0.000 1.412 23 K CA 0.271 56.623 56.287 0.108 0.000 1.020 23 K CB 0.829 33.384 32.500 0.092 0.000 1.487 23 K HN -0.054 nan 8.250 nan 0.000 0.531 24 T N 2.242 116.895 114.554 0.165 0.000 2.926 24 T HA 0.115 4.471 4.350 0.010 0.000 0.307 24 T C 0.375 175.040 174.700 -0.058 0.000 1.059 24 T CA 0.141 62.267 62.100 0.042 0.000 1.122 24 T CB 1.103 69.957 68.868 -0.022 0.000 0.972 24 T HN 0.332 nan 8.240 nan 0.000 0.545 25 T N -2.460 112.037 114.554 -0.095 0.000 2.864 25 T HA 0.438 4.794 4.350 0.010 0.000 0.289 25 T C 1.668 176.277 174.700 -0.151 0.000 1.082 25 T CA -0.165 61.864 62.100 -0.118 0.000 1.009 25 T CB 1.213 70.050 68.868 -0.050 0.000 1.234 25 T HN 0.575 nan 8.240 nan 0.000 0.526 26 T N -1.692 112.776 114.554 -0.142 0.000 2.803 26 T HA 0.153 4.509 4.350 0.010 0.000 0.269 26 T C 1.908 176.585 174.700 -0.040 0.000 1.052 26 T CA 1.974 64.001 62.100 -0.123 0.000 1.136 26 T CB -1.269 67.532 68.868 -0.111 0.000 0.864 26 T HN 2.198 nan 8.240 nan 0.000 0.467 27 G N 0.673 109.465 108.800 -0.014 0.000 2.194 27 G HA2 -0.231 3.735 3.960 0.010 0.000 0.236 27 G HA3 -0.231 3.735 3.960 0.010 0.000 0.236 27 G C 0.824 175.796 174.900 0.121 0.000 0.987 27 G CA 0.327 45.449 45.100 0.036 0.000 0.635 27 G HN 0.574 nan 8.290 nan 0.000 0.520 28 L N 1.372 122.669 121.223 0.122 0.000 2.217 28 L HA 0.045 4.390 4.340 0.010 0.000 0.211 28 L C 2.810 179.777 176.870 0.161 0.000 1.107 28 L CA 1.472 56.438 54.840 0.212 0.000 0.783 28 L CB -0.400 41.720 42.059 0.102 0.000 0.919 28 L HN 0.474 nan 8.230 nan 0.000 0.442 29 E N 1.399 121.637 120.200 0.063 0.000 2.396 29 E HA -0.183 4.173 4.350 0.010 0.000 0.200 29 E C 1.761 178.346 176.600 -0.026 0.000 1.023 29 E CA 1.432 57.844 56.400 0.021 0.000 0.857 29 E CB -0.457 29.244 29.700 0.001 0.000 0.775 29 E HN 0.417 nan 8.360 nan 0.000 0.525 30 G N -0.467 108.289 108.800 -0.072 0.000 2.813 30 G HA2 0.119 4.085 3.960 0.010 0.000 0.209 30 G HA3 0.119 4.085 3.960 0.010 0.000 0.209 30 G C 0.050 174.642 174.900 -0.514 0.000 1.150 30 G CA -0.290 44.624 45.100 -0.310 0.000 0.785 30 G HN 0.140 nan 8.290 nan 0.000 0.535 31 F N -0.597 119.345 119.950 -0.013 0.000 2.522 31 F HA 0.615 5.148 4.527 0.010 0.000 0.324 31 F C 0.400 176.195 175.800 -0.008 0.000 1.077 31 F CA -1.269 56.725 58.000 -0.010 0.000 0.944 31 F CB 2.062 41.055 39.000 -0.011 0.000 1.175 31 F HN -0.129 nan 8.300 nan 0.000 0.468 32 R N 3.144 123.760 120.500 0.193 0.000 2.670 32 R HA 0.577 4.923 4.340 0.010 0.000 0.289 32 R C -1.645 174.719 176.300 0.107 0.000 0.965 32 R CA -0.707 55.460 56.100 0.111 0.000 0.899 32 R CB 1.254 31.587 30.300 0.056 0.000 1.173 32 R HN 0.782 nan 8.270 nan 0.000 0.456 33 L N 4.826 126.097 121.223 0.080 0.000 2.477 33 L HA 0.168 4.514 4.340 0.010 0.000 0.272 33 L C 0.555 177.475 176.870 0.083 0.000 1.157 33 L CA 0.145 55.028 54.840 0.071 0.000 0.889 33 L CB 0.368 42.463 42.059 0.060 0.000 1.158 33 L HN 0.577 nan 8.230 nan 0.000 0.473 34 R N 3.946 124.484 120.500 0.064 0.000 2.345 34 R HA 0.053 4.399 4.340 0.010 0.000 0.331 34 R C -0.651 175.688 176.300 0.065 0.000 1.067 34 R CA -0.270 55.864 56.100 0.056 0.000 0.962 34 R CB 0.248 30.560 30.300 0.021 0.000 0.987 34 R HN 0.346 nan 8.270 nan 0.000 0.451 35 Y N 2.801 123.082 120.300 -0.032 0.000 2.304 35 Y HA 0.067 4.624 4.550 0.012 0.000 0.328 35 Y C -0.210 175.650 175.900 -0.067 0.000 1.123 35 Y CA -0.336 57.734 58.100 -0.051 0.000 1.218 35 Y CB 1.179 39.615 38.460 -0.041 0.000 1.207 35 Y HN 0.359 nan 8.280 nan 0.000 0.495 36 Q N 5.810 125.069 119.800 -0.902 0.000 2.943 36 Q HA 0.340 4.686 4.340 0.010 0.000 0.327 36 Q C 0.918 176.474 176.000 -0.739 0.000 0.937 36 Q CA 0.153 55.574 55.803 -0.637 0.000 0.914 36 Q CB 1.190 29.713 28.738 -0.359 0.000 1.339 36 Q HN 0.988 nan 8.270 nan 0.000 0.417 37 A N 0.883 123.173 122.820 -0.882 0.000 1.997 37 A HA -0.121 4.205 4.320 0.010 0.000 0.221 37 A C 1.187 178.591 177.584 -0.300 0.000 1.172 37 A CA 1.216 52.932 52.037 -0.536 0.000 0.645 37 A CB 0.024 18.877 19.000 -0.245 0.000 0.813 37 A HN 0.524 nan 8.150 nan 0.000 0.454 38 L N -0.862 120.208 121.223 -0.254 0.000 3.047 38 L HA 0.315 4.661 4.340 0.010 0.000 0.242 38 L C 1.434 178.204 176.870 -0.166 0.000 1.315 38 L CA 0.145 54.888 54.840 -0.163 0.000 1.042 38 L CB 0.407 42.400 42.059 -0.109 0.000 1.420 38 L HN 0.363 nan 8.230 nan 0.000 0.517 39 A N -0.372 122.317 122.820 -0.219 0.000 2.095 39 A HA 0.312 4.638 4.320 0.010 0.000 0.212 39 A C 1.664 179.171 177.584 -0.127 0.000 1.162 39 A CA 0.644 52.567 52.037 -0.189 0.000 0.753 39 A CB -0.016 18.828 19.000 -0.260 0.000 0.840 39 A HN 0.597 nan 8.150 nan 0.000 0.468 40 G N -0.336 108.393 108.800 -0.119 0.000 2.323 40 G HA2 -0.115 3.851 3.960 0.010 0.000 0.292 40 G HA3 -0.115 3.851 3.960 0.010 0.000 0.292 40 G C -0.009 174.885 174.900 -0.009 0.000 1.040 40 G CA 0.752 45.824 45.100 -0.047 0.000 0.942 40 G HN 1.428 nan 8.290 nan 0.000 0.506 41 L N -2.869 118.350 121.223 -0.007 0.000 2.267 41 L HA 1.089 5.435 4.340 0.010 0.000 0.264 41 L C 0.137 177.203 176.870 0.327 0.000 1.021 41 L CA -1.250 53.650 54.840 0.100 0.000 0.861 41 L CB 1.344 43.442 42.059 0.064 0.000 1.443 41 L HN 1.045 nan 8.230 nan 0.000 0.475 42 A N 0.416 123.447 122.820 0.351 0.000 2.374 42 A HA 0.608 4.934 4.320 0.010 0.000 0.305 42 A C 0.590 178.201 177.584 0.045 0.000 1.053 42 A CA -0.485 51.714 52.037 0.271 0.000 0.726 42 A CB 0.897 19.954 19.000 0.094 0.000 1.229 42 A HN 0.907 nan 8.150 nan 0.000 0.431 43 L N 2.894 123.774 121.223 -0.571 0.000 1.957 43 L HA -0.252 4.094 4.340 0.010 0.000 0.228 43 L C 2.171 178.865 176.870 -0.293 0.000 1.086 43 L CA 3.270 57.555 54.840 -0.925 0.000 0.796 43 L CB -1.622 39.831 42.059 -1.010 0.000 0.900 43 L HN 1.112 nan 8.230 nan 0.000 0.439 44 S N -0.122 115.452 115.700 -0.210 0.000 2.938 44 S HA -0.403 4.073 4.470 0.010 0.000 0.383 44 S C 1.291 175.868 174.600 -0.038 0.000 1.557 44 S CA 2.352 60.495 58.200 -0.095 0.000 1.072 44 S CB -1.262 61.898 63.200 -0.066 0.000 1.155 44 S HN 0.888 nan 8.310 nan 0.000 0.463 45 E N 0.251 120.450 120.200 -0.001 0.000 2.539 45 E HA 0.375 4.731 4.350 0.010 0.000 0.215 45 E C -0.179 176.453 176.600 0.052 0.000 0.965 45 E CA -0.053 56.365 56.400 0.031 0.000 1.019 45 E CB 0.174 29.900 29.700 0.043 0.000 1.059 45 E HN 0.302 nan 8.360 nan 0.000 0.496 46 V N 3.022 122.980 119.914 0.075 0.000 2.441 46 V HA -0.050 4.076 4.120 0.010 0.000 0.279 46 V C -0.375 175.742 176.094 0.038 0.000 0.990 46 V CA 0.845 63.192 62.300 0.077 0.000 1.116 46 V CB -0.113 31.771 31.823 0.102 0.000 0.977 46 V HN 0.244 nan 8.190 nan 0.000 0.470 47 D N 4.699 125.123 120.400 0.039 0.000 2.473 47 D HA 0.303 4.948 4.640 0.010 0.000 0.226 47 D C 0.871 177.194 176.300 0.038 0.000 1.089 47 D CA -0.411 53.608 54.000 0.032 0.000 0.883 47 D CB 0.892 41.711 40.800 0.030 0.000 1.029 47 D HN 0.436 nan 8.370 nan 0.000 0.517 48 L N 2.442 123.688 121.223 0.038 0.000 2.633 48 L HA 0.022 4.368 4.340 0.010 0.000 0.235 48 L C 0.484 177.385 176.870 0.053 0.000 1.163 48 L CA 0.552 55.422 54.840 0.049 0.000 0.859 48 L CB -0.701 41.390 42.059 0.053 0.000 0.973 48 L HN 0.395 nan 8.230 nan 0.000 0.451 49 T N 0.868 115.450 114.554 0.046 0.000 2.779 49 T HA 0.242 4.598 4.350 0.010 0.000 0.296 49 T C 0.442 175.175 174.700 0.055 0.000 0.938 49 T CA -0.118 62.012 62.100 0.050 0.000 1.119 49 T CB 0.638 69.531 68.868 0.043 0.000 0.891 49 T HN 0.212 nan 8.240 nan 0.000 0.526 50 T N 2.479 117.072 114.554 0.066 0.000 2.937 50 T HA 0.488 4.844 4.350 0.010 0.000 0.297 50 T C -3.042 171.722 174.700 0.107 0.000 0.991 50 T CA -2.063 60.081 62.100 0.072 0.000 0.990 50 T CB 1.865 70.762 68.868 0.050 0.000 0.991 50 T HN 0.226 nan 8.240 nan 0.000 0.440 51 P HA 0.494 nan 4.420 nan 0.000 0.275 51 P C -1.200 176.257 177.300 0.261 0.000 1.227 51 P CA -0.352 62.834 63.100 0.144 0.000 0.781 51 P CB 0.568 32.332 31.700 0.105 0.000 0.906 52 F N 3.988 123.957 119.950 0.032 0.000 2.622 52 F HA 0.241 4.774 4.527 0.010 0.000 0.318 52 F C -0.063 175.755 175.800 0.029 0.000 1.135 52 F CA -0.968 57.050 58.000 0.031 0.000 1.015 52 F CB 1.012 40.030 39.000 0.031 0.000 1.275 52 F HN 0.186 nan 8.300 nan 0.000 0.457 53 L N 5.885 126.738 121.223 -0.617 0.000 3.762 53 L HA -0.245 4.101 4.340 0.010 0.000 0.460 53 L C 1.225 177.969 176.870 -0.209 0.000 1.255 53 L CA 1.002 55.534 54.840 -0.512 0.000 0.783 53 L CB -1.735 39.887 42.059 -0.729 0.000 1.600 53 L HN 1.281 nan 8.230 nan 0.000 0.862 54 G N -0.037 108.703 108.800 -0.100 0.000 2.280 54 G HA2 -0.339 3.627 3.960 0.010 0.000 0.282 54 G HA3 -0.339 3.627 3.960 0.010 0.000 0.282 54 G C 0.410 175.305 174.900 -0.009 0.000 1.000 54 G CA 1.305 46.386 45.100 -0.033 0.000 0.751 54 G HN 0.556 nan 8.290 nan 0.000 0.515 55 K N -0.387 120.015 120.400 0.004 0.000 2.316 55 K HA 0.437 4.763 4.320 0.010 0.000 0.251 55 K C -0.259 176.382 176.600 0.069 0.000 0.934 55 K CA -0.610 55.696 56.287 0.032 0.000 0.802 55 K CB 1.440 33.958 32.500 0.030 0.000 1.171 55 K HN 0.002 nan 8.250 nan 0.000 0.426 56 T N 3.984 118.576 114.554 0.065 0.000 2.848 56 T HA 0.166 4.522 4.350 0.010 0.000 0.283 56 T C 0.455 175.206 174.700 0.085 0.000 0.919 56 T CA -0.181 61.965 62.100 0.077 0.000 1.071 56 T CB -0.397 68.505 68.868 0.057 0.000 0.912 56 T HN 0.239 nan 8.240 nan 0.000 0.570 57 L N 3.128 124.419 121.223 0.114 0.000 2.467 57 L HA 0.218 4.564 4.340 0.010 0.000 0.270 57 L C 1.847 178.771 176.870 0.089 0.000 1.205 57 L CA -0.211 54.697 54.840 0.113 0.000 0.828 57 L CB 0.491 42.636 42.059 0.143 0.000 1.101 57 L HN 0.506 nan 8.230 nan 0.000 0.479 58 K N 0.962 121.412 120.400 0.083 0.000 2.356 58 K HA 0.254 4.580 4.320 0.010 0.000 0.195 58 K C -0.014 176.627 176.600 0.068 0.000 1.037 58 K CA 0.250 56.576 56.287 0.064 0.000 1.014 58 K CB 0.633 33.164 32.500 0.052 0.000 0.815 58 K HN 0.736 nan 8.250 nan 0.000 0.507 59 A N 1.239 124.115 122.820 0.093 0.000 2.612 59 A HA 0.364 4.690 4.320 0.010 0.000 0.293 59 A C -2.801 174.866 177.584 0.139 0.000 1.075 59 A CA -1.047 51.055 52.037 0.108 0.000 0.680 59 A CB 1.395 20.462 19.000 0.111 0.000 1.279 59 A HN -0.155 nan 8.150 nan 0.000 0.411 60 P HA 0.320 nan 4.420 nan 0.000 0.225 60 P C -1.124 176.259 177.300 0.139 0.000 1.813 60 P CA 0.508 63.654 63.100 0.077 0.000 1.013 60 P CB -0.759 30.966 31.700 0.040 0.000 1.961 61 F N 2.343 122.290 119.950 -0.005 0.000 2.547 61 F HA 0.474 5.007 4.527 0.010 0.000 0.316 61 F C -1.121 174.669 175.800 -0.017 0.000 1.121 61 F CA -1.060 56.936 58.000 -0.007 0.000 0.911 61 F CB 1.675 40.693 39.000 0.030 0.000 1.179 61 F HN -0.118 nan 8.300 nan 0.000 0.443 62 L N 6.769 127.732 121.223 -0.433 0.000 2.341 62 L HA 0.483 4.829 4.340 0.010 0.000 0.278 62 L C -0.604 176.004 176.870 -0.437 0.000 1.005 62 L CA -1.182 53.514 54.840 -0.240 0.000 0.818 62 L CB 1.775 43.751 42.059 -0.139 0.000 1.259 62 L HN 0.481 nan 8.230 nan 0.000 0.418 63 I N 2.122 122.647 120.570 -0.074 0.000 2.683 63 I HA 0.131 4.307 4.170 0.010 0.000 0.286 63 I C 1.062 177.107 176.117 -0.120 0.000 1.175 63 I CA 0.976 62.251 61.300 -0.042 0.000 1.429 63 I CB 0.809 38.829 38.000 0.034 0.000 1.371 63 I HN 0.647 nan 8.210 nan 0.000 0.569 64 G N 4.849 113.560 108.800 -0.148 0.000 2.412 64 G HA2 0.618 4.584 3.960 0.010 0.000 0.318 64 G HA3 0.618 4.584 3.960 0.010 0.000 0.318 64 G C -0.444 174.410 174.900 -0.077 0.000 1.146 64 G CA -0.569 44.461 45.100 -0.117 0.000 0.882 64 G HN 0.927 nan 8.290 nan 0.000 0.501 65 A N 1.008 123.785 122.820 -0.071 0.000 2.584 65 A HA 0.481 4.807 4.320 0.010 0.000 0.239 65 A C 0.351 177.892 177.584 -0.073 0.000 1.043 65 A CA 0.726 52.718 52.037 -0.076 0.000 0.756 65 A CB -0.164 18.778 19.000 -0.096 0.000 0.963 65 A HN 0.656 nan 8.150 nan 0.000 0.511 66 M N 1.321 120.888 119.600 -0.055 0.000 2.520 66 M HA 0.451 4.936 4.480 0.010 0.000 0.283 66 M C -0.502 175.788 176.300 -0.017 0.000 1.237 66 M CA -0.287 54.999 55.300 -0.023 0.000 0.885 66 M CB 2.966 35.566 32.600 -0.000 0.000 1.727 66 M HN 0.722 nan 8.290 nan 0.000 0.468 75 R N 1.453 121.949 120.500 -0.007 0.000 2.167 75 R HA 0.224 4.570 4.340 0.010 0.000 0.195 75 R C 2.578 178.874 176.300 -0.008 0.000 1.027 75 R CA 0.940 57.036 56.100 -0.006 0.000 1.114 75 R CB -0.643 29.654 30.300 -0.004 0.000 1.075 75 R HN 0.034 nan 8.270 nan 0.000 0.538 76 I N 1.878 122.443 120.570 -0.009 0.000 2.094 76 I HA -0.390 3.786 4.170 0.010 0.000 0.236 76 I C 1.398 177.505 176.117 -0.016 0.000 1.016 76 I CA 2.263 63.555 61.300 -0.014 0.000 1.294 76 I CB -1.176 36.816 38.000 -0.014 0.000 1.006 76 I HN 0.227 nan 8.210 nan 0.000 0.397 77 N N 0.923 119.614 118.700 -0.015 0.000 2.091 77 N HA -0.231 4.515 4.740 0.010 0.000 0.193 77 N C 2.037 177.539 175.510 -0.013 0.000 1.021 77 N CA 2.251 55.291 53.050 -0.017 0.000 0.862 77 N CB -0.560 37.916 38.487 -0.019 0.000 1.018 77 N HN 0.479 nan 8.380 nan 0.000 0.429 78 L N 1.197 122.414 121.223 -0.011 0.000 2.012 78 L HA -0.192 4.154 4.340 0.010 0.000 0.210 78 L C 2.665 179.532 176.870 -0.005 0.000 1.073 78 L CA 1.339 56.174 54.840 -0.008 0.000 0.748 78 L CB -0.494 41.561 42.059 -0.007 0.000 0.891 78 L HN 0.148 nan 8.230 nan 0.000 0.431 79 A N 0.061 122.878 122.820 -0.006 0.000 1.873 79 A HA -0.227 4.099 4.320 0.010 0.000 0.218 79 A C 2.205 179.788 177.584 -0.002 0.000 1.193 79 A CA 1.918 53.952 52.037 -0.004 0.000 0.629 79 A CB -0.926 18.069 19.000 -0.008 0.000 0.826 79 A HN 0.380 nan 8.150 nan 0.000 0.447 80 L N -0.778 120.441 121.223 -0.007 0.000 1.989 80 L HA -0.216 4.130 4.340 0.010 0.000 0.211 80 L C 3.124 180.000 176.870 0.010 0.000 1.071 80 L CA 1.210 56.049 54.840 -0.002 0.000 0.749 80 L CB -0.848 41.204 42.059 -0.011 0.000 0.890 80 L HN 0.438 nan 8.230 nan 0.000 0.431 81 A N 0.417 123.239 122.820 0.004 0.000 1.903 81 A HA -0.299 4.027 4.320 0.010 0.000 0.219 81 A C 2.176 179.766 177.584 0.011 0.000 1.191 81 A CA 2.370 54.410 52.037 0.006 0.000 0.638 81 A CB -0.663 18.335 19.000 -0.002 0.000 0.823 81 A HN 0.556 nan 8.150 nan 0.000 0.451 82 E N -0.347 119.859 120.200 0.009 0.000 2.072 82 E HA -0.024 4.332 4.350 0.010 0.000 0.191 82 E C 2.343 178.954 176.600 0.018 0.000 0.985 82 E CA 0.930 57.337 56.400 0.011 0.000 0.801 82 E CB -0.353 29.352 29.700 0.009 0.000 0.750 82 E HN 0.633 nan 8.360 nan 0.000 0.452 83 A N 1.851 124.683 122.820 0.020 0.000 1.865 83 A HA -0.184 4.142 4.320 0.010 0.000 0.217 83 A C 2.478 180.084 177.584 0.037 0.000 1.191 83 A CA 1.892 53.946 52.037 0.028 0.000 0.623 83 A CB -1.010 18.008 19.000 0.030 0.000 0.826 83 A HN 0.297 nan 8.150 nan 0.000 0.444 84 A N -0.528 122.319 122.820 0.045 0.000 1.881 84 A HA -0.288 4.038 4.320 0.010 0.000 0.219 84 A C 1.978 179.591 177.584 0.048 0.000 1.215 84 A CA 2.166 54.238 52.037 0.059 0.000 0.648 84 A CB -0.687 18.346 19.000 0.055 0.000 0.832 84 A HN 0.482 nan 8.150 nan 0.000 0.455 85 E N -0.455 119.765 120.200 0.034 0.000 2.070 85 E HA -0.203 4.153 4.350 0.010 0.000 0.197 85 E C 2.339 178.954 176.600 0.026 0.000 1.004 85 E CA 1.478 57.894 56.400 0.027 0.000 0.805 85 E CB -0.641 29.070 29.700 0.018 0.000 0.744 85 E HN 0.594 nan 8.360 nan 0.000 0.451 86 A N -0.133 122.700 122.820 0.023 0.000 2.015 86 A HA -0.111 4.215 4.320 0.010 0.000 0.219 86 A C 1.953 179.549 177.584 0.020 0.000 1.163 86 A CA 0.984 53.032 52.037 0.019 0.000 0.646 86 A CB -0.003 19.007 19.000 0.017 0.000 0.806 86 A HN 0.181 nan 8.150 nan 0.000 0.448 87 L N -2.646 118.593 121.223 0.027 0.000 2.749 87 L HA 0.343 4.689 4.340 0.010 0.000 0.242 87 L C 1.463 178.356 176.870 0.039 0.000 1.103 87 L CA 1.137 55.992 54.840 0.025 0.000 0.906 87 L CB -0.144 41.924 42.059 0.015 0.000 1.228 87 L HN 0.652 nan 8.230 nan 0.000 0.517 88 G N 0.478 109.308 108.800 0.051 0.000 2.160 88 G HA2 -0.205 3.761 3.960 0.010 0.000 0.244 88 G HA3 -0.205 3.761 3.960 0.010 0.000 0.244 88 G C 0.368 175.323 174.900 0.091 0.000 1.022 88 G CA 0.519 45.656 45.100 0.062 0.000 0.741 88 G HN 0.438 nan 8.290 nan 0.000 0.508 89 V N -2.100 117.879 119.914 0.109 0.000 3.561 89 V HA 1.047 5.173 4.120 0.010 0.000 0.290 89 V C 0.996 177.178 176.094 0.146 0.000 1.052 89 V CA 0.049 62.452 62.300 0.172 0.000 0.973 89 V CB 1.534 33.516 31.823 0.266 0.000 1.243 89 V HN 1.330 nan 8.190 nan 0.000 0.432 90 G N -0.599 108.297 108.800 0.159 0.000 2.685 90 G HA2 0.718 4.684 3.960 0.010 0.000 0.298 90 G HA3 0.718 4.684 3.960 0.010 0.000 0.298 90 G C -1.227 173.726 174.900 0.088 0.000 1.277 90 G CA -0.893 44.282 45.100 0.125 0.000 0.986 90 G HN 1.001 nan 8.290 nan 0.000 0.487 91 M N 0.874 120.507 119.600 0.055 0.000 2.294 91 M HA 0.425 4.911 4.480 0.010 0.000 0.280 91 M C -1.095 175.205 176.300 -0.000 0.000 1.085 91 M CA -0.582 54.730 55.300 0.021 0.000 0.969 91 M CB 1.884 34.494 32.600 0.017 0.000 1.770 91 M HN 0.506 nan 8.290 nan 0.000 0.485 92 M N 3.752 123.341 119.600 -0.018 0.000 2.368 92 M HA 0.554 5.040 4.480 0.010 0.000 0.311 92 M C -1.189 175.085 176.300 -0.043 0.000 1.168 92 M CA -0.981 54.300 55.300 -0.032 0.000 1.044 92 M CB 1.198 33.777 32.600 -0.034 0.000 1.506 92 M HN 0.526 nan 8.290 nan 0.000 0.475 93 L N 1.780 122.971 121.223 -0.054 0.000 2.485 93 L HA 0.449 4.795 4.340 0.010 0.000 0.260 93 L C 0.508 177.344 176.870 -0.058 0.000 0.998 93 L CA 0.200 55.007 54.840 -0.055 0.000 0.883 93 L CB 0.739 42.760 42.059 -0.063 0.000 1.196 93 L HN 0.965 nan 8.230 nan 0.000 0.443 94 G N 2.056 110.823 108.800 -0.054 0.000 4.652 94 G HA2 -0.232 3.734 3.960 0.010 0.000 0.842 94 G HA3 -0.232 3.734 3.960 0.010 0.000 0.842 94 G C 0.284 175.155 174.900 -0.049 0.000 1.391 94 G CA 0.039 45.103 45.100 -0.059 0.000 0.981 94 G HN 0.650 nan 8.290 nan 0.000 0.677 95 S N -0.010 115.664 115.700 -0.044 0.000 2.519 95 S HA 0.276 4.752 4.470 0.010 0.000 0.310 95 S C 1.638 176.238 174.600 0.000 0.000 1.201 95 S CA 0.483 58.691 58.200 0.014 0.000 1.179 95 S CB -0.237 62.994 63.200 0.051 0.000 1.104 95 S HN 1.266 nan 8.310 nan 0.000 0.527 96 G N 4.451 113.239 108.800 -0.019 0.000 3.028 96 G HA2 -0.096 3.870 3.960 0.010 0.000 0.205 96 G HA3 -0.096 3.870 3.960 0.010 0.000 0.205 96 G C 1.281 176.150 174.900 -0.051 0.000 1.182 96 G CA -0.186 44.883 45.100 -0.051 0.000 0.860 96 G HN 0.717 nan 8.290 nan 0.000 0.507 97 R N -0.306 120.191 120.500 -0.005 0.000 2.096 97 R HA -0.159 4.187 4.340 0.010 0.000 0.240 97 R C 2.381 178.667 176.300 -0.024 0.000 1.139 97 R CA 1.747 57.860 56.100 0.022 0.000 0.952 97 R CB -0.255 30.090 30.300 0.076 0.000 0.854 97 R HN 0.445 nan 8.270 nan 0.000 0.436 98 I N 0.755 121.313 120.570 -0.020 0.000 2.091 98 I HA -0.318 3.858 4.170 0.010 0.000 0.239 98 I C 2.286 178.362 176.117 -0.069 0.000 1.061 98 I CA 1.394 62.676 61.300 -0.031 0.000 1.317 98 I CB -0.809 37.178 38.000 -0.023 0.000 1.031 98 I HN 0.117 nan 8.210 nan 0.000 0.401 99 L N -0.275 120.896 121.223 -0.086 0.000 2.189 99 L HA -0.178 4.168 4.340 0.010 0.000 0.214 99 L C 2.192 178.962 176.870 -0.167 0.000 1.097 99 L CA 1.507 56.282 54.840 -0.108 0.000 0.764 99 L CB -0.506 41.491 42.059 -0.103 0.000 0.900 99 L HN 0.255 nan 8.230 nan 0.000 0.436 100 L N -0.145 120.918 121.223 -0.268 0.000 2.622 100 L HA -0.065 4.281 4.340 0.010 0.000 0.233 100 L C 0.273 176.885 176.870 -0.429 0.000 1.156 100 L CA 0.254 54.790 54.840 -0.507 0.000 0.866 100 L CB -0.282 41.174 42.059 -1.005 0.000 0.980 100 L HN 0.369 nan 8.230 nan 0.000 0.448 101 E N -1.275 118.808 120.200 -0.196 0.000 3.887 101 E HA 0.191 4.547 4.350 0.010 0.000 0.210 101 E C -0.096 176.478 176.600 -0.044 0.000 1.087 101 E CA -0.172 56.184 56.400 -0.074 0.000 1.464 101 E CB -0.325 29.381 29.700 0.009 0.000 1.200 101 E HN -0.092 nan 8.360 nan 0.000 0.387 102 R N 0.668 121.133 120.500 -0.058 0.000 2.488 102 R HA 0.185 4.531 4.340 0.010 0.000 0.215 102 R C -2.331 173.942 176.300 -0.046 0.000 1.293 102 R CA -0.747 55.329 56.100 -0.040 0.000 1.343 102 R CB 0.687 30.968 30.300 -0.032 0.000 1.425 102 R HN 0.040 nan 8.270 nan 0.000 0.788 103 P HA -0.140 nan 4.420 nan 0.000 0.221 103 P C 0.821 178.096 177.300 -0.042 0.000 1.145 103 P CA 1.126 64.194 63.100 -0.052 0.000 0.795 103 P CB 0.351 32.023 31.700 -0.047 0.000 0.775 104 E N -0.484 119.696 120.200 -0.033 0.000 2.423 104 E HA 0.220 4.576 4.350 0.010 0.000 0.198 104 E C 0.694 177.279 176.600 -0.026 0.000 1.038 104 E CA -0.427 55.956 56.400 -0.027 0.000 1.011 104 E CB -0.794 28.894 29.700 -0.021 0.000 1.118 104 E HN 0.046 nan 8.360 nan 0.000 0.451 105 A N 1.085 123.887 122.820 -0.030 0.000 2.337 105 A HA 0.141 4.467 4.320 0.010 0.000 0.227 105 A C 1.535 179.098 177.584 -0.034 0.000 1.259 105 A CA 0.085 52.105 52.037 -0.029 0.000 0.870 105 A CB -0.443 18.540 19.000 -0.028 0.000 0.927 105 A HN 0.287 nan 8.150 nan 0.000 0.497 106 L N -0.556 120.645 121.223 -0.037 0.000 2.551 106 L HA 0.076 4.422 4.340 0.010 0.000 0.228 106 L C 1.133 177.984 176.870 -0.031 0.000 1.153 106 L CA 0.472 55.289 54.840 -0.039 0.000 0.851 106 L CB -1.798 40.235 42.059 -0.044 0.000 0.959 106 L HN 0.526 nan 8.230 nan 0.000 0.451 111 V N 4.199 124.096 119.914 -0.028 0.000 3.283 111 V HA 0.203 4.329 4.120 0.010 0.000 0.265 111 V C 1.414 177.497 176.094 -0.017 0.000 1.672 111 V CA 0.528 62.815 62.300 -0.021 0.000 1.020 111 V CB 0.511 32.321 31.823 -0.022 0.000 0.854 111 V HN 0.666 nan 8.190 nan 0.000 0.408 112 R N 1.063 121.550 120.500 -0.021 0.000 2.293 112 R HA -0.134 4.212 4.340 0.010 0.000 0.219 112 R C 2.037 178.330 176.300 -0.012 0.000 1.091 112 R CA 1.767 57.857 56.100 -0.017 0.000 1.004 112 R CB -0.144 30.143 30.300 -0.021 0.000 0.865 112 R HN 0.555 nan 8.270 nan 0.000 0.469 113 K N 0.122 120.514 120.400 -0.012 0.000 2.044 113 K HA -0.139 4.187 4.320 0.010 0.000 0.210 113 K C 1.326 177.923 176.600 -0.006 0.000 1.049 113 K CA 2.041 58.322 56.287 -0.009 0.000 0.927 113 K CB 0.063 32.557 32.500 -0.010 0.000 0.713 113 K HN 0.226 nan 8.250 nan 0.000 0.443 114 V N -2.573 117.338 119.914 -0.005 0.000 3.647 114 V HA 0.372 4.498 4.120 0.010 0.000 0.279 114 V C 0.659 176.753 176.094 0.001 0.000 1.314 114 V CA 0.266 62.565 62.300 -0.002 0.000 1.125 114 V CB 0.347 32.169 31.823 -0.001 0.000 0.907 114 V HN 0.302 nan 8.190 nan 0.000 0.434 115 A N 1.045 123.864 122.820 -0.001 0.000 3.355 115 A HA 0.626 4.952 4.320 0.010 0.000 0.290 115 A C -1.222 176.363 177.584 0.001 0.000 0.973 115 A CA -0.865 51.174 52.037 0.002 0.000 0.933 115 A CB 0.398 19.401 19.000 0.004 0.000 1.138 115 A HN 0.262 nan 8.150 nan 0.000 0.490 116 P HA -0.207 nan 4.420 nan 0.000 0.214 116 P C 0.928 178.229 177.300 0.003 0.000 1.163 116 P CA 1.564 64.664 63.100 -0.000 0.000 0.889 116 P CB 0.314 32.015 31.700 0.001 0.000 0.790 117 K N -0.737 119.667 120.400 0.008 0.000 2.314 117 K HA 0.213 4.539 4.320 0.010 0.000 0.198 117 K C 1.370 177.980 176.600 0.017 0.000 1.045 117 K CA 0.044 56.338 56.287 0.012 0.000 0.988 117 K CB -0.788 31.720 32.500 0.014 0.000 0.783 117 K HN 0.093 nan 8.250 nan 0.000 0.484 118 A N 1.756 124.587 122.820 0.020 0.000 2.583 118 A HA -0.018 4.308 4.320 0.010 0.000 0.231 118 A C 0.096 177.696 177.584 0.026 0.000 1.065 118 A CA -0.149 51.905 52.037 0.029 0.000 0.760 118 A CB -0.116 18.900 19.000 0.027 0.000 1.001 118 A HN 0.287 nan 8.150 nan 0.000 0.509 119 L N 2.899 124.147 121.223 0.043 0.000 2.363 119 L HA 0.385 4.731 4.340 0.010 0.000 0.286 119 L C -0.426 176.455 176.870 0.019 0.000 1.106 119 L CA 0.247 55.108 54.840 0.034 0.000 0.859 119 L CB -0.297 41.805 42.059 0.070 0.000 1.223 119 L HN 0.521 nan 8.230 nan 0.000 0.446 120 L N 6.497 127.713 121.223 -0.011 0.000 2.290 120 L HA 0.382 4.728 4.340 0.010 0.000 0.284 120 L C -0.352 176.487 176.870 -0.052 0.000 1.078 120 L CA -0.307 54.516 54.840 -0.029 0.000 0.815 120 L CB 0.951 42.984 42.059 -0.043 0.000 1.162 120 L HN 0.547 nan 8.230 nan 0.000 0.435 121 I N 3.141 123.684 120.570 -0.045 0.000 2.339 121 I HA 0.432 4.608 4.170 0.010 0.000 0.290 121 I C 0.422 176.478 176.117 -0.102 0.000 0.994 121 I CA -0.175 61.081 61.300 -0.073 0.000 1.191 121 I CB 1.688 39.666 38.000 -0.037 0.000 1.343 121 I HN 0.602 nan 8.210 nan 0.000 0.458 122 A N 5.184 127.909 122.820 -0.158 0.000 2.316 122 A HA 0.677 5.003 4.320 0.010 0.000 0.284 122 A C -0.378 177.092 177.584 -0.190 0.000 1.115 122 A CA -0.323 51.608 52.037 -0.177 0.000 0.812 122 A CB 0.623 19.478 19.000 -0.241 0.000 1.064 122 A HN 0.809 nan 8.150 nan 0.000 0.489 123 N N 0.847 119.461 118.700 -0.144 0.000 2.264 123 N HA 0.530 5.276 4.740 0.010 0.000 0.288 123 N C -0.635 174.853 175.510 -0.035 0.000 1.094 123 N CA -0.691 52.295 53.050 -0.108 0.000 0.817 123 N CB 1.409 39.869 38.487 -0.045 0.000 1.604 123 N HN 0.393 nan 8.380 nan 0.000 0.473 124 L N 1.172 122.391 121.223 -0.006 0.000 2.567 124 L HA 0.515 4.861 4.340 0.010 0.000 0.228 124 L C -0.023 176.856 176.870 0.016 0.000 1.046 124 L CA 0.997 55.855 54.840 0.030 0.000 1.013 124 L CB -0.043 41.956 42.059 -0.101 0.000 1.944 124 L HN 1.004 nan 8.230 nan 0.000 0.510 125 G N 1.316 110.036 108.800 -0.133 0.000 3.421 125 G HA2 -0.187 3.779 3.960 0.010 0.000 0.686 125 G HA3 -0.187 3.779 3.960 0.010 0.000 0.686 125 G C 0.069 174.917 174.900 -0.087 0.000 1.056 125 G CA 0.040 44.682 45.100 -0.763 0.000 0.891 125 G HN 0.128 nan 8.290 nan 0.000 0.514 126 L N 2.719 123.898 121.223 -0.074 0.000 2.042 126 L HA 0.081 4.427 4.340 0.010 0.000 0.210 126 L C 3.106 179.851 176.870 -0.207 0.000 1.076 126 L CA 3.581 58.322 54.840 -0.165 0.000 0.749 126 L CB -0.833 41.174 42.059 -0.088 0.000 0.893 126 L HN 1.406 nan 8.230 nan 0.000 0.432 127 A N -1.314 121.363 122.820 -0.239 0.000 1.903 127 A HA -0.305 4.021 4.320 0.010 0.000 0.219 127 A C 2.032 179.499 177.584 -0.196 0.000 1.191 127 A CA 1.855 53.687 52.037 -0.341 0.000 0.638 127 A CB -0.693 18.026 19.000 -0.468 0.000 0.823 127 A HN 0.545 nan 8.150 nan 0.000 0.451 128 Q N -0.149 119.608 119.800 -0.071 0.000 2.389 128 Q HA -0.098 4.248 4.340 0.010 0.000 0.213 128 Q C 1.660 177.670 176.000 0.016 0.000 0.989 128 Q CA 0.731 56.564 55.803 0.051 0.000 0.891 128 Q CB -0.855 28.038 28.738 0.258 0.000 0.923 128 Q HN 0.739 nan 8.270 nan 0.000 0.455 129 L N 0.011 121.195 121.223 -0.065 0.000 2.633 129 L HA -0.098 4.248 4.340 0.010 0.000 0.235 129 L C 2.300 179.087 176.870 -0.140 0.000 1.163 129 L CA 0.646 55.426 54.840 -0.099 0.000 0.859 129 L CB -0.136 41.782 42.059 -0.234 0.000 0.973 129 L HN 0.230 nan 8.230 nan 0.000 0.451 130 R N -0.163 120.223 120.500 -0.190 0.000 2.121 130 R HA -0.015 4.331 4.340 0.010 0.000 0.206 130 R C 2.381 178.517 176.300 -0.273 0.000 1.094 130 R CA -0.101 55.878 56.100 -0.202 0.000 1.055 130 R CB 0.133 30.317 30.300 -0.193 0.000 0.964 130 R HN 0.181 nan 8.270 nan 0.000 0.473 131 R N 0.520 120.765 120.500 -0.425 0.000 2.126 131 R HA -0.131 4.215 4.340 0.010 0.000 0.224 131 R C 0.628 176.464 176.300 -0.773 0.000 1.128 131 R CA 1.302 56.952 56.100 -0.751 0.000 0.895 131 R CB -1.507 28.102 30.300 -1.152 0.000 0.817 131 R HN 0.142 nan 8.270 nan 0.000 0.435 132 Y N 0.361 120.660 120.300 -0.002 0.000 2.295 132 Y HA 0.542 5.098 4.550 0.010 0.000 0.331 132 Y C 1.204 177.119 175.900 0.024 0.000 1.311 132 Y CA -0.126 57.985 58.100 0.018 0.000 1.430 132 Y CB 0.410 38.892 38.460 0.037 0.000 1.339 132 Y HN 0.339 nan 8.280 nan 0.000 0.552 133 G N -0.571 108.363 108.800 0.224 0.000 2.672 133 G HA2 0.333 4.299 3.960 0.010 0.000 0.292 133 G HA3 0.333 4.299 3.960 0.010 0.000 0.292 133 G C 0.137 175.122 174.900 0.141 0.000 1.375 133 G CA -0.997 44.178 45.100 0.125 0.000 0.890 133 G HN 0.625 nan 8.290 nan 0.000 0.476 134 R N -0.104 120.460 120.500 0.107 0.000 2.190 134 R HA -0.237 4.109 4.340 0.010 0.000 0.255 134 R C 1.426 177.808 176.300 0.137 0.000 1.143 134 R CA 2.869 59.041 56.100 0.120 0.000 0.965 134 R CB -0.477 29.865 30.300 0.069 0.000 0.889 134 R HN 0.640 nan 8.270 nan 0.000 0.448 135 D N -0.077 120.386 120.400 0.106 0.000 2.123 135 D HA -0.103 4.543 4.640 0.010 0.000 0.200 135 D C 1.590 177.943 176.300 0.089 0.000 0.976 135 D CA 1.395 55.450 54.000 0.092 0.000 0.831 135 D CB -0.144 40.695 40.800 0.065 0.000 0.974 135 D HN 0.279 nan 8.370 nan 0.000 0.469 136 D N 0.076 120.533 120.400 0.095 0.000 2.191 136 D HA -0.163 4.483 4.640 0.010 0.000 0.195 136 D C 1.879 178.208 176.300 0.049 0.000 1.003 136 D CA 0.799 54.837 54.000 0.063 0.000 0.867 136 D CB 0.007 40.887 40.800 0.133 0.000 0.926 136 D HN 0.157 nan 8.370 nan 0.000 0.450 137 L N 0.376 121.679 121.223 0.132 0.000 2.068 137 L HA -0.047 4.299 4.340 0.010 0.000 0.204 137 L C 2.601 179.538 176.870 0.111 0.000 1.076 137 L CA 0.947 55.878 54.840 0.151 0.000 0.753 137 L CB -1.229 41.038 42.059 0.347 0.000 0.910 137 L HN 0.073 nan 8.230 nan 0.000 0.439 138 L N -1.199 120.171 121.223 0.244 0.000 2.187 138 L HA -0.201 4.145 4.340 0.010 0.000 0.213 138 L C 2.638 179.535 176.870 0.045 0.000 1.100 138 L CA 1.089 56.081 54.840 0.254 0.000 0.765 138 L CB -0.640 41.563 42.059 0.240 0.000 0.904 138 L HN 0.246 nan 8.230 nan 0.000 0.437 139 R N -0.132 120.380 120.500 0.020 0.000 2.066 139 R HA -0.066 4.280 4.340 0.010 0.000 0.224 139 R C 2.277 178.530 176.300 -0.078 0.000 1.122 139 R CA 0.828 56.914 56.100 -0.024 0.000 0.974 139 R CB -0.460 29.834 30.300 -0.011 0.000 0.871 139 R HN 0.149 nan 8.270 nan 0.000 0.435 140 L N 1.134 122.294 121.223 -0.104 0.000 1.978 140 L HA -0.217 4.129 4.340 0.010 0.000 0.218 140 L C 2.055 178.804 176.870 -0.202 0.000 1.075 140 L CA 1.807 56.556 54.840 -0.151 0.000 0.767 140 L CB -0.550 41.411 42.059 -0.163 0.000 0.890 140 L HN -0.079 nan 8.230 nan 0.000 0.434 141 V N 0.487 120.218 119.914 -0.306 0.000 2.490 141 V HA -0.253 3.873 4.120 0.010 0.000 0.250 141 V C 2.454 178.390 176.094 -0.264 0.000 1.061 141 V CA 2.051 64.088 62.300 -0.439 0.000 1.064 141 V CB -0.905 30.300 31.823 -1.029 0.000 0.670 141 V HN 0.751 nan 8.190 nan 0.000 0.461 142 E N -1.206 118.894 120.200 -0.167 0.000 2.340 142 E HA -0.006 4.350 4.350 0.010 0.000 0.194 142 E C 2.152 178.703 176.600 -0.082 0.000 0.996 142 E CA 0.257 56.599 56.400 -0.098 0.000 0.869 142 E CB -0.203 29.468 29.700 -0.048 0.000 0.835 142 E HN 0.429 nan 8.360 nan 0.000 0.493 143 M N 1.076 120.622 119.600 -0.090 0.000 2.073 143 M HA -0.170 4.316 4.480 0.010 0.000 0.258 143 M C 2.250 178.503 176.300 -0.079 0.000 1.070 143 M CA 1.728 56.981 55.300 -0.078 0.000 1.103 143 M CB -0.444 32.104 32.600 -0.087 0.000 1.321 143 M HN 0.191 nan 8.290 nan 0.000 0.405 144 L N -0.827 120.335 121.223 -0.102 0.000 2.418 144 L HA -0.019 4.327 4.340 0.010 0.000 0.218 144 L C 0.195 177.013 176.870 -0.087 0.000 1.125 144 L CA 0.165 54.948 54.840 -0.095 0.000 0.835 144 L CB -0.366 41.626 42.059 -0.112 0.000 0.953 144 L HN 0.359 nan 8.230 nan 0.000 0.454 145 E N -0.207 119.937 120.200 -0.094 0.000 2.287 145 E HA -0.191 4.165 4.350 0.010 0.000 0.229 145 E C 0.102 176.653 176.600 -0.082 0.000 1.194 145 E CA 0.088 56.443 56.400 -0.076 0.000 0.704 145 E CB -0.958 28.712 29.700 -0.050 0.000 1.216 145 E HN 0.543 nan 8.360 nan 0.000 0.381 146 A N 0.299 123.046 122.820 -0.121 0.000 2.336 146 A HA 0.463 4.789 4.320 0.010 0.000 0.291 146 A C 0.736 178.255 177.584 -0.108 0.000 1.266 146 A CA -0.237 51.724 52.037 -0.126 0.000 0.891 146 A CB 0.598 19.485 19.000 -0.189 0.000 1.366 146 A HN 0.219 nan 8.150 nan 0.000 0.507 147 D N -1.218 119.126 120.400 -0.095 0.000 2.498 147 D HA 0.447 5.093 4.640 0.010 0.000 0.223 147 D C 0.226 176.503 176.300 -0.039 0.000 1.125 147 D CA 1.230 55.198 54.000 -0.054 0.000 0.835 147 D CB 0.995 41.765 40.800 -0.050 0.000 1.086 147 D HN 0.739 nan 8.370 nan 0.000 0.510 148 A N 0.293 123.059 122.820 -0.090 0.000 2.540 148 A HA 0.596 4.922 4.320 0.010 0.000 0.291 148 A C -2.170 175.315 177.584 -0.165 0.000 1.083 148 A CA -0.587 51.425 52.037 -0.042 0.000 0.650 148 A CB 1.049 20.011 19.000 -0.063 0.000 1.292 148 A HN 0.036 nan 8.150 nan 0.000 0.435 149 L N 0.633 121.790 121.223 -0.111 0.000 2.409 149 L HA 0.721 5.067 4.340 0.010 0.000 0.272 149 L C -0.049 176.691 176.870 -0.217 0.000 0.980 149 L CA -0.683 54.004 54.840 -0.255 0.000 0.826 149 L CB 1.696 43.579 42.059 -0.293 0.000 1.268 149 L HN 1.148 nan 8.230 nan 0.000 0.407 150 A N 4.746 127.420 122.820 -0.244 0.000 2.260 150 A HA 0.566 4.892 4.320 0.010 0.000 0.308 150 A C -0.988 176.397 177.584 -0.332 0.000 1.254 150 A CA -0.285 51.653 52.037 -0.164 0.000 0.874 150 A CB -0.007 18.962 19.000 -0.052 0.000 1.153 150 A HN 0.562 nan 8.150 nan 0.000 0.527 151 F N 3.929 123.907 119.950 0.047 0.000 2.424 151 F HA 0.227 4.760 4.527 0.010 0.000 0.356 151 F C 1.393 177.203 175.800 0.018 0.000 1.110 151 F CA -0.053 57.946 58.000 -0.002 0.000 1.161 151 F CB 0.898 39.895 39.000 -0.005 0.000 1.115 151 F HN 0.673 nan 8.300 nan 0.000 0.507 152 H N 2.888 122.082 119.070 0.208 0.000 2.620 152 H HA 0.479 5.041 4.556 0.010 0.000 0.313 152 H C -1.041 174.393 175.328 0.177 0.000 1.075 152 H CA -0.714 55.411 56.048 0.129 0.000 1.397 152 H CB 1.376 31.156 29.762 0.031 0.000 1.446 152 H HN 0.505 nan 8.280 nan 0.000 0.493 153 V N 5.056 125.109 119.914 0.233 0.000 2.427 153 V HA 0.212 4.338 4.120 0.010 0.000 0.286 153 V C -0.106 176.116 176.094 0.213 0.000 1.034 153 V CA -0.565 61.875 62.300 0.234 0.000 0.893 153 V CB 1.246 33.168 31.823 0.165 0.000 0.982 153 V HN 1.038 nan 8.190 nan 0.000 0.452 154 N N 5.865 124.690 118.700 0.208 0.000 2.620 154 N HA 0.274 5.020 4.740 0.010 0.000 0.277 154 N C -2.655 172.770 175.510 -0.143 0.000 1.726 154 N CA -0.839 52.267 53.050 0.093 0.000 0.840 154 N CB 1.534 40.182 38.487 0.268 0.000 1.379 154 N HN 0.337 nan 8.380 nan 0.000 0.506 155 P HA -0.122 nan 4.420 nan 0.000 0.215 155 P C 1.934 179.084 177.300 -0.251 0.000 1.157 155 P CA 0.658 63.324 63.100 -0.724 0.000 0.874 155 P CB 0.700 31.980 31.700 -0.700 0.000 0.790 156 L N -0.548 120.554 121.223 -0.202 0.000 1.932 156 L HA -0.290 4.056 4.340 0.010 0.000 0.217 156 L C 2.707 179.522 176.870 -0.092 0.000 1.077 156 L CA 2.163 56.890 54.840 -0.189 0.000 0.765 156 L CB -1.123 40.711 42.059 -0.375 0.000 0.888 156 L HN 0.017 nan 8.230 nan 0.000 0.433 157 Q N -0.376 119.410 119.800 -0.023 0.000 2.105 157 Q HA -0.331 4.015 4.340 0.010 0.000 0.217 157 Q C 1.933 178.006 176.000 0.121 0.000 1.029 157 Q CA 2.719 58.600 55.803 0.130 0.000 0.899 157 Q CB -0.122 28.746 28.738 0.218 0.000 1.000 157 Q HN 0.427 nan 8.270 nan 0.000 0.414 158 E N 0.025 120.306 120.200 0.134 0.000 2.023 158 E HA -0.246 4.110 4.350 0.010 0.000 0.196 158 E C 2.006 178.682 176.600 0.127 0.000 1.003 158 E CA 1.270 57.785 56.400 0.190 0.000 0.809 158 E CB -0.797 29.125 29.700 0.370 0.000 0.755 158 E HN 0.550 nan 8.360 nan 0.000 0.449 159 A N 1.163 124.028 122.820 0.076 0.000 1.881 159 A HA -0.257 4.069 4.320 0.010 0.000 0.219 159 A C 2.693 180.295 177.584 0.029 0.000 1.215 159 A CA 2.497 54.557 52.037 0.039 0.000 0.648 159 A CB -1.094 17.900 19.000 -0.010 0.000 0.832 159 A HN 0.171 nan 8.150 nan 0.000 0.455 160 V N 1.076 121.001 119.914 0.018 0.000 2.343 160 V HA -0.267 3.859 4.120 0.010 0.000 0.247 160 V C 2.554 178.680 176.094 0.053 0.000 1.051 160 V CA 2.211 64.523 62.300 0.020 0.000 1.036 160 V CB -0.862 30.972 31.823 0.018 0.000 0.654 160 V HN 0.930 nan 8.190 nan 0.000 0.451 161 Q N 0.611 120.463 119.800 0.088 0.000 2.329 161 Q HA -0.003 4.343 4.340 0.010 0.000 0.208 161 Q C 0.350 176.389 176.000 0.066 0.000 0.934 161 Q CA -0.090 55.770 55.803 0.094 0.000 0.951 161 Q CB -0.292 28.541 28.738 0.159 0.000 1.017 161 Q HN 0.535 nan 8.270 nan 0.000 0.490 162 R N -0.283 120.248 120.500 0.053 0.000 3.322 162 R HA -0.175 4.171 4.340 0.010 0.000 0.253 162 R C 0.067 176.401 176.300 0.056 0.000 0.987 162 R CA 0.590 56.717 56.100 0.044 0.000 0.666 162 R CB -1.987 28.326 30.300 0.023 0.000 1.072 162 R HN 0.614 nan 8.270 nan 0.000 0.447 163 G N -0.479 108.370 108.800 0.082 0.000 2.820 163 G HA2 0.224 4.190 3.960 0.010 0.000 0.291 163 G HA3 0.224 4.190 3.960 0.010 0.000 0.291 163 G C -0.728 174.225 174.900 0.090 0.000 1.323 163 G CA -0.555 44.598 45.100 0.088 0.000 1.055 163 G HN 0.201 nan 8.290 nan 0.000 0.520 164 D N -0.449 119.993 120.400 0.069 0.000 2.479 164 D HA 0.036 4.682 4.640 0.010 0.000 0.257 164 D C 0.357 176.697 176.300 0.067 0.000 1.230 164 D CA 0.682 54.698 54.000 0.026 0.000 0.912 164 D CB 0.823 41.604 40.800 -0.031 0.000 1.130 164 D HN 0.155 nan 8.370 nan 0.000 0.515 165 T N 2.815 117.420 114.554 0.085 0.000 3.132 165 T HA -0.013 4.343 4.350 0.010 0.000 0.274 165 T C -0.118 174.711 174.700 0.215 0.000 1.011 165 T CA -0.388 61.843 62.100 0.217 0.000 0.899 165 T CB 0.127 69.081 68.868 0.143 0.000 1.089 165 T HN 0.253 nan 8.240 nan 0.000 0.543 166 D N 0.898 121.303 120.400 0.009 0.000 2.500 166 D HA 0.202 4.848 4.640 0.010 0.000 0.219 166 D C -0.127 176.087 176.300 -0.144 0.000 1.137 166 D CA -0.689 53.303 54.000 -0.014 0.000 0.946 166 D CB -0.299 40.466 40.800 -0.059 0.000 1.022 166 D HN 0.309 nan 8.370 nan 0.000 0.518 167 F N 1.540 121.482 119.950 -0.014 0.000 2.701 167 F HA 0.241 4.774 4.527 0.010 0.000 0.295 167 F C 1.452 177.235 175.800 -0.028 0.000 1.165 167 F CA -0.581 57.406 58.000 -0.022 0.000 1.399 167 F CB 0.108 39.100 39.000 -0.012 0.000 0.996 167 F HN -0.023 nan 8.300 nan 0.000 0.513 168 R N 0.048 120.592 120.500 0.073 0.000 2.490 168 R HA 0.338 4.684 4.340 0.010 0.000 0.280 168 R C 1.478 177.779 176.300 0.002 0.000 1.077 168 R CA 0.913 57.039 56.100 0.043 0.000 1.065 168 R CB 0.533 30.845 30.300 0.020 0.000 1.003 168 R HN 0.433 nan 8.270 nan 0.000 0.470 169 G N 3.352 112.153 108.800 0.003 0.000 2.216 169 G HA2 -0.370 3.596 3.960 0.010 0.000 0.269 169 G HA3 -0.370 3.596 3.960 0.010 0.000 0.269 169 G C 0.922 175.796 174.900 -0.044 0.000 0.981 169 G CA 0.809 45.896 45.100 -0.021 0.000 0.658 169 G HN 0.651 nan 8.290 nan 0.000 0.539 170 L N -0.705 120.488 121.223 -0.050 0.000 2.113 170 L HA -0.282 4.064 4.340 0.010 0.000 0.221 170 L C 2.890 179.707 176.870 -0.087 0.000 1.084 170 L CA 2.189 56.980 54.840 -0.083 0.000 0.787 170 L CB -0.569 41.464 42.059 -0.044 0.000 0.893 170 L HN 0.338 nan 8.230 nan 0.000 0.440 171 V N -1.127 118.760 119.914 -0.045 0.000 2.591 171 V HA -0.168 3.958 4.120 0.010 0.000 0.249 171 V C 2.237 178.297 176.094 -0.056 0.000 1.053 171 V CA 1.334 63.605 62.300 -0.048 0.000 1.068 171 V CB -0.196 31.619 31.823 -0.015 0.000 0.689 171 V HN 0.386 nan 8.190 nan 0.000 0.462 172 E N 0.295 120.466 120.200 -0.047 0.000 2.047 172 E HA -0.185 4.171 4.350 0.010 0.000 0.191 172 E C 2.297 178.859 176.600 -0.063 0.000 0.987 172 E CA 1.069 57.442 56.400 -0.045 0.000 0.799 172 E CB -0.353 29.326 29.700 -0.035 0.000 0.752 172 E HN 0.359 nan 8.360 nan 0.000 0.449 173 R N 0.053 120.504 120.500 -0.081 0.000 2.083 173 R HA -0.143 4.203 4.340 0.010 0.000 0.237 173 R C 2.146 178.377 176.300 -0.116 0.000 1.137 173 R CA 0.959 57.002 56.100 -0.096 0.000 0.951 173 R CB -0.580 29.653 30.300 -0.113 0.000 0.851 173 R HN 0.156 nan 8.270 nan 0.000 0.434 174 L N 0.148 121.274 121.223 -0.162 0.000 1.955 174 L HA -0.168 4.178 4.340 0.010 0.000 0.213 174 L C 2.154 178.970 176.870 -0.090 0.000 1.072 174 L CA 2.357 57.085 54.840 -0.187 0.000 0.755 174 L CB -1.106 40.808 42.059 -0.241 0.000 0.888 174 L HN 0.280 nan 8.230 nan 0.000 0.432 175 A N -0.407 122.373 122.820 -0.066 0.000 1.944 175 A HA -0.359 3.967 4.320 0.010 0.000 0.222 175 A C 2.155 179.718 177.584 -0.035 0.000 1.237 175 A CA 2.707 54.721 52.037 -0.038 0.000 0.668 175 A CB -0.979 18.002 19.000 -0.031 0.000 0.830 175 A HN 0.791 nan 8.150 nan 0.000 0.471 176 E N -0.903 119.273 120.200 -0.041 0.000 2.415 176 E HA 0.149 4.504 4.350 0.010 0.000 0.197 176 E C 1.455 178.036 176.600 -0.032 0.000 1.007 176 E CA 0.190 56.570 56.400 -0.033 0.000 0.890 176 E CB -0.286 29.396 29.700 -0.030 0.000 0.891 176 E HN 0.527 nan 8.360 nan 0.000 0.496 177 L N 1.470 122.672 121.223 -0.036 0.000 2.633 177 L HA 0.018 4.364 4.340 0.010 0.000 0.235 177 L C 1.849 178.702 176.870 -0.030 0.000 1.163 177 L CA 0.120 54.946 54.840 -0.023 0.000 0.859 177 L CB -0.294 41.761 42.059 -0.008 0.000 0.973 177 L HN 0.235 nan 8.230 nan 0.000 0.451 178 L N 0.560 121.763 121.223 -0.034 0.000 1.902 178 L HA -0.076 4.270 4.340 0.010 0.000 0.244 178 L C -1.019 175.809 176.870 -0.071 0.000 1.047 178 L CA 0.158 54.975 54.840 -0.039 0.000 1.218 178 L CB -1.039 41.007 42.059 -0.021 0.000 1.076 178 L HN 0.110 nan 8.230 nan 0.000 0.558 179 P HA -0.043 nan 4.420 nan 0.000 0.243 179 P C -0.518 176.684 177.300 -0.164 0.000 1.134 179 P CA 0.372 63.416 63.100 -0.093 0.000 1.109 179 P CB -0.331 31.329 31.700 -0.067 0.000 1.140 180 L N 6.855 127.912 121.223 -0.276 0.000 2.472 180 L HA 0.159 4.505 4.340 0.010 0.000 0.260 180 L C -0.530 175.980 176.870 -0.601 0.000 1.209 180 L CA -1.700 52.831 54.840 -0.516 0.000 0.817 180 L CB -0.633 40.885 42.059 -0.902 0.000 1.106 180 L HN 0.194 nan 8.230 nan 0.000 0.479 181 P HA -0.096 nan 4.420 nan 0.000 0.226 181 P C -0.461 176.719 177.300 -0.200 0.000 1.153 181 P CA 0.988 63.924 63.100 -0.274 0.000 0.777 181 P CB -0.051 31.600 31.700 -0.081 0.000 0.794 182 F N -1.770 118.171 119.950 -0.016 0.000 2.556 182 F HA 0.799 5.332 4.527 0.010 0.000 0.327 182 F C -2.883 172.894 175.800 -0.038 0.000 1.059 182 F CA -4.212 53.767 58.000 -0.034 0.000 0.953 182 F CB -0.870 38.104 39.000 -0.043 0.000 1.227 182 F HN -0.411 nan 8.300 nan 0.000 0.478 183 P HA 0.160 nan 4.420 nan 0.000 0.265 183 P C -1.014 176.387 177.300 0.169 0.000 1.187 183 P CA -0.030 63.115 63.100 0.076 0.000 0.766 183 P CB 0.834 32.524 31.700 -0.017 0.000 0.820 184 V N 4.296 124.268 119.914 0.096 0.000 2.577 184 V HA 0.486 4.612 4.120 0.010 0.000 0.303 184 V C 0.055 176.208 176.094 0.098 0.000 1.042 184 V CA -0.483 61.898 62.300 0.135 0.000 0.872 184 V CB 1.541 33.485 31.823 0.203 0.000 0.998 184 V HN 0.512 nan 8.190 nan 0.000 0.423 185 M N 4.130 123.784 119.600 0.090 0.000 2.528 185 M HA 0.866 5.352 4.480 0.010 0.000 0.321 185 M C -1.274 175.128 176.300 0.170 0.000 1.153 185 M CA -0.833 54.537 55.300 0.117 0.000 0.951 185 M CB 2.078 34.742 32.600 0.106 0.000 1.705 185 M HN 0.221 nan 8.290 nan 0.000 0.451 186 V N 2.830 122.848 119.914 0.173 0.000 2.481 186 V HA 0.578 4.704 4.120 0.010 0.000 0.286 186 V C -0.157 176.020 176.094 0.138 0.000 1.042 186 V CA -0.441 61.969 62.300 0.184 0.000 0.928 186 V CB 1.355 33.269 31.823 0.151 0.000 0.986 186 V HN 0.971 nan 8.190 nan 0.000 0.462 187 K N 2.628 123.114 120.400 0.143 0.000 2.480 187 K HA 0.830 5.156 4.320 0.010 0.000 0.258 187 K C -0.580 176.093 176.600 0.122 0.000 0.990 187 K CA -0.892 55.462 56.287 0.112 0.000 0.857 187 K CB 2.753 35.310 32.500 0.095 0.000 1.384 187 K HN 0.521 nan 8.250 nan 0.000 0.446 188 E N 0.215 120.471 120.200 0.094 0.000 3.362 188 E HA 0.274 4.630 4.350 0.010 0.000 0.253 188 E C -0.010 176.638 176.600 0.080 0.000 0.962 188 E CA -0.196 56.266 56.400 0.104 0.000 1.399 188 E CB 1.172 30.929 29.700 0.094 0.000 1.668 188 E HN 0.495 nan 8.360 nan 0.000 0.563 189 V N -2.947 117.015 119.914 0.080 0.000 3.276 189 V HA 0.639 4.765 4.120 0.010 0.000 0.319 189 V C 0.668 176.825 176.094 0.104 0.000 1.476 189 V CA 0.545 62.845 62.300 0.001 0.000 1.097 189 V CB 0.041 31.734 31.823 -0.216 0.000 0.988 189 V HN 0.990 nan 8.190 nan 0.000 0.473 190 G N 0.756 109.619 108.800 0.105 0.000 2.273 190 G HA2 -0.164 3.802 3.960 0.010 0.000 0.162 190 G HA3 -0.164 3.802 3.960 0.010 0.000 0.162 190 G C 0.190 175.077 174.900 -0.022 0.000 1.006 190 G CA 0.245 45.392 45.100 0.078 0.000 0.704 190 G HN 0.666 nan 8.290 nan 0.000 0.487 191 H N 0.510 119.719 119.070 0.232 0.000 2.586 191 H HA 0.505 5.067 4.556 0.010 0.000 0.273 191 H C 1.406 176.797 175.328 0.105 0.000 0.997 191 H CA 1.108 57.283 56.048 0.213 0.000 1.177 191 H CB 0.848 30.724 29.762 0.190 0.000 1.471 191 H HN 1.311 nan 8.280 nan 0.000 0.538 192 G N 0.586 109.472 108.800 0.142 0.000 2.705 192 G HA2 -0.197 3.769 3.960 0.010 0.000 0.686 192 G HA3 -0.197 3.769 3.960 0.010 0.000 0.686 192 G C -0.890 174.048 174.900 0.064 0.000 1.285 192 G CA -0.902 44.241 45.100 0.072 0.000 0.800 192 G HN 0.189 nan 8.290 nan 0.000 0.611 193 L N 2.108 123.357 121.223 0.043 0.000 2.264 193 L HA 0.512 4.858 4.340 0.010 0.000 0.289 193 L C 1.509 178.395 176.870 0.026 0.000 1.044 193 L CA -0.255 54.607 54.840 0.037 0.000 0.807 193 L CB 1.298 43.380 42.059 0.037 0.000 1.192 193 L HN 0.986 nan 8.230 nan 0.000 0.425 194 S N 3.493 119.208 115.700 0.025 0.000 2.606 194 S HA 0.085 4.561 4.470 0.010 0.000 0.257 194 S C 1.276 175.884 174.600 0.014 0.000 1.327 194 S CA -0.208 58.004 58.200 0.019 0.000 0.984 194 S CB 0.911 64.121 63.200 0.018 0.000 0.941 194 S HN 0.773 nan 8.310 nan 0.000 0.576 195 R N 1.086 121.593 120.500 0.011 0.000 2.096 195 R HA -0.166 4.180 4.340 0.010 0.000 0.240 195 R C 2.111 178.415 176.300 0.007 0.000 1.139 195 R CA 2.223 58.327 56.100 0.007 0.000 0.952 195 R CB -0.479 29.825 30.300 0.006 0.000 0.854 195 R HN 0.886 nan 8.270 nan 0.000 0.436 196 E N 0.238 120.443 120.200 0.009 0.000 2.122 196 E HA -0.069 4.287 4.350 0.010 0.000 0.190 196 E C 2.012 178.618 176.600 0.011 0.000 0.977 196 E CA 0.858 57.263 56.400 0.009 0.000 0.820 196 E CB -0.514 29.190 29.700 0.008 0.000 0.770 196 E HN 0.424 nan 8.360 nan 0.000 0.462 197 A N 2.405 125.233 122.820 0.013 0.000 1.929 197 A HA -0.254 4.072 4.320 0.010 0.000 0.221 197 A C 2.545 180.141 177.584 0.020 0.000 1.211 197 A CA 3.128 55.176 52.037 0.018 0.000 0.657 197 A CB -0.933 18.081 19.000 0.023 0.000 0.827 197 A HN 0.406 nan 8.150 nan 0.000 0.462 198 A N -1.008 121.821 122.820 0.016 0.000 1.929 198 A HA 0.138 4.464 4.320 0.010 0.000 0.216 198 A C 2.135 179.725 177.584 0.010 0.000 1.176 198 A CA 1.254 53.299 52.037 0.015 0.000 0.628 198 A CB -0.516 18.489 19.000 0.008 0.000 0.816 198 A HN 0.472 nan 8.150 nan 0.000 0.444 199 L N -0.502 120.726 121.223 0.007 0.000 2.127 199 L HA -0.213 4.133 4.340 0.010 0.000 0.211 199 L C 2.979 179.854 176.870 0.008 0.000 1.089 199 L CA 1.043 55.886 54.840 0.006 0.000 0.757 199 L CB -0.437 41.624 42.059 0.004 0.000 0.899 199 L HN 0.425 nan 8.230 nan 0.000 0.434 200 A N -0.552 122.274 122.820 0.011 0.000 2.019 200 A HA -0.093 4.233 4.320 0.010 0.000 0.219 200 A C 2.034 179.626 177.584 0.014 0.000 1.164 200 A CA 1.168 53.212 52.037 0.011 0.000 0.644 200 A CB -0.401 18.607 19.000 0.014 0.000 0.805 200 A HN 0.407 nan 8.150 nan 0.000 0.449 201 L N -1.120 120.114 121.223 0.018 0.000 2.700 201 L HA 0.149 4.495 4.340 0.010 0.000 0.234 201 L C 2.131 179.015 176.870 0.023 0.000 1.156 201 L CA -0.088 54.767 54.840 0.025 0.000 0.946 201 L CB -0.238 41.842 42.059 0.034 0.000 1.216 201 L HN 0.365 nan 8.230 nan 0.000 0.493 202 R N 1.492 122.001 120.500 0.016 0.000 2.237 202 R HA -0.128 4.218 4.340 0.010 0.000 0.219 202 R C -0.064 176.247 176.300 0.019 0.000 1.080 202 R CA 1.641 57.750 56.100 0.014 0.000 0.995 202 R CB 0.169 30.474 30.300 0.009 0.000 0.875 202 R HN 0.602 nan 8.270 nan 0.000 0.462 203 D N -2.812 117.599 120.400 0.019 0.000 2.817 203 D HA 0.018 4.663 4.640 0.010 0.000 0.316 203 D C -0.783 175.527 176.300 0.016 0.000 1.565 203 D CA -0.446 53.568 54.000 0.022 0.000 0.901 203 D CB -0.649 40.163 40.800 0.020 0.000 1.520 203 D HN -0.144 nan 8.370 nan 0.000 0.404 204 L N 2.586 123.818 121.223 0.015 0.000 2.706 204 L HA 0.122 4.468 4.340 0.010 0.000 0.282 204 L C -1.558 175.326 176.870 0.024 0.000 1.219 204 L CA -0.253 54.596 54.840 0.015 0.000 0.935 204 L CB -0.475 41.595 42.059 0.020 0.000 1.204 204 L HN 0.122 nan 8.230 nan 0.000 0.491 205 P HA 0.064 nan 4.420 nan 0.000 0.238 205 P C -0.430 176.885 177.300 0.025 0.000 1.729 205 P CA -0.015 63.096 63.100 0.019 0.000 1.055 205 P CB -0.227 31.475 31.700 0.003 0.000 1.980 206 L N 0.625 121.874 121.223 0.043 0.000 2.456 206 L HA 0.459 4.805 4.340 0.010 0.000 0.257 206 L C 1.739 178.640 176.870 0.051 0.000 1.162 206 L CA -0.672 54.203 54.840 0.058 0.000 0.808 206 L CB 0.315 42.420 42.059 0.078 0.000 1.136 206 L HN 0.005 nan 8.230 nan 0.000 0.466 207 A N 0.953 123.799 122.820 0.044 0.000 2.275 207 A HA 0.677 5.003 4.320 0.010 0.000 0.212 207 A C 0.620 178.248 177.584 0.073 0.000 1.201 207 A CA 0.691 52.745 52.037 0.028 0.000 0.843 207 A CB -0.099 18.879 19.000 -0.036 0.000 0.873 207 A HN 0.823 nan 8.150 nan 0.000 0.492 208 A N -1.566 121.320 122.820 0.111 0.000 2.586 208 A HA 0.506 4.832 4.320 0.010 0.000 0.298 208 A C -1.387 176.287 177.584 0.149 0.000 1.013 208 A CA -0.335 51.816 52.037 0.189 0.000 0.707 208 A CB 0.207 19.390 19.000 0.305 0.000 1.276 208 A HN 0.641 nan 8.150 nan 0.000 0.414 209 V N 1.829 121.823 119.914 0.133 0.000 2.495 209 V HA 0.602 4.728 4.120 0.010 0.000 0.298 209 V C -0.700 175.448 176.094 0.089 0.000 1.031 209 V CA -0.556 61.804 62.300 0.100 0.000 0.871 209 V CB 1.839 33.702 31.823 0.067 0.000 0.988 209 V HN 0.917 nan 8.190 nan 0.000 0.432 210 D N 3.139 123.589 120.400 0.084 0.000 2.280 210 D HA 0.261 4.907 4.640 0.010 0.000 0.236 210 D C 0.797 177.120 176.300 0.038 0.000 1.082 210 D CA -0.366 53.664 54.000 0.050 0.000 0.834 210 D CB 2.182 43.009 40.800 0.045 0.000 1.100 210 D HN 0.404 nan 8.370 nan 0.000 0.486 211 V N 2.155 122.078 119.914 0.015 0.000 3.306 211 V HA 0.250 4.376 4.120 0.010 0.000 0.264 211 V C 1.262 177.365 176.094 0.015 0.000 1.149 211 V CA 0.616 62.925 62.300 0.015 0.000 1.143 211 V CB -1.321 30.502 31.823 0.000 0.000 0.767 211 V HN 0.778 nan 8.190 nan 0.000 0.476 212 A N 0.879 123.704 122.820 0.009 0.000 1.896 212 A HA -0.004 4.322 4.320 0.010 0.000 0.250 212 A C 0.963 178.554 177.584 0.011 0.000 1.254 212 A CA 0.861 52.905 52.037 0.011 0.000 0.757 212 A CB -1.900 17.117 19.000 0.029 0.000 1.154 212 A HN 1.543 nan 8.150 nan 0.000 0.306 213 G N -0.275 108.510 108.800 -0.026 0.000 2.580 213 G HA2 0.729 4.695 3.960 0.010 0.000 0.278 213 G HA3 0.729 4.695 3.960 0.010 0.000 0.278 213 G C 0.414 175.233 174.900 -0.135 0.000 1.212 213 G CA 0.023 45.088 45.100 -0.058 0.000 0.939 213 G HN 1.940 nan 8.290 nan 0.000 0.513 214 A N -1.542 121.142 122.820 -0.227 0.000 2.322 214 A HA 0.678 5.004 4.320 0.010 0.000 0.269 214 A C 1.216 178.380 177.584 -0.700 0.000 1.094 214 A CA 0.779 52.453 52.037 -0.605 0.000 0.807 214 A CB 0.618 19.315 19.000 -0.506 0.000 1.047 214 A HN 2.304 nan 8.150 nan 0.000 0.487 215 G N -0.397 107.724 108.800 -1.131 0.000 2.705 215 G HA2 0.153 4.119 3.960 0.010 0.000 0.193 215 G HA3 0.153 4.119 3.960 0.010 0.000 0.193 215 G C 0.728 175.498 174.900 -0.217 0.000 1.015 215 G CA 0.588 45.373 45.100 -0.524 0.000 0.743 215 G HN 1.700 nan 8.290 nan 0.000 0.476 216 G N -0.200 108.546 108.800 -0.090 0.000 3.110 216 G HA2 0.532 4.498 3.960 0.010 0.000 0.207 216 G HA3 0.532 4.498 3.960 0.010 0.000 0.207 216 G C 0.546 175.645 174.900 0.331 0.000 1.841 216 G CA 1.136 46.311 45.100 0.125 0.000 0.751 216 G HN 1.253 nan 8.290 nan 0.000 0.771 217 T N -0.546 114.167 114.554 0.265 0.000 2.851 217 T HA 0.445 4.800 4.350 0.010 0.000 0.298 217 T C 0.128 174.837 174.700 0.015 0.000 0.977 217 T CA 0.232 62.373 62.100 0.069 0.000 1.126 217 T CB 1.076 69.909 68.868 -0.058 0.000 0.916 217 T HN 0.503 nan 8.240 nan 0.000 0.529 218 S N 3.738 119.252 115.700 -0.311 0.000 2.452 218 S HA 0.251 4.727 4.470 0.010 0.000 0.284 218 S C 0.648 175.016 174.600 -0.385 0.000 1.171 218 S CA -0.856 56.986 58.200 -0.595 0.000 1.064 218 S CB 0.059 62.685 63.200 -0.956 0.000 0.967 218 S HN 0.875 nan 8.310 nan 0.000 0.484 219 W N 4.048 125.314 121.300 -0.056 0.000 2.402 219 W HA 0.007 4.673 4.660 0.009 0.000 0.286 219 W C 2.437 179.045 176.519 0.149 0.000 1.221 219 W CA 1.061 58.470 57.345 0.107 0.000 1.257 219 W CB -0.651 28.857 29.460 0.081 0.000 1.120 219 W HN 0.919 nan 8.180 nan 0.000 0.551 220 A N 0.779 123.841 122.820 0.402 0.000 1.842 220 A HA -0.259 4.066 4.320 0.010 0.000 0.217 220 A C 2.055 179.678 177.584 0.064 0.000 1.206 220 A CA 2.195 54.308 52.037 0.128 0.000 0.630 220 A CB -1.055 17.959 19.000 0.023 0.000 0.839 220 A HN 0.261 nan 8.150 nan 0.000 0.447 221 R N -0.858 119.637 120.500 -0.008 0.000 2.134 221 R HA -0.181 4.165 4.340 0.010 0.000 0.248 221 R C 2.093 178.385 176.300 -0.013 0.000 1.143 221 R CA 1.770 57.859 56.100 -0.018 0.000 0.957 221 R CB -1.022 29.196 30.300 -0.136 0.000 0.867 221 R HN 0.413 nan 8.270 nan 0.000 0.441 222 V N 1.191 120.976 119.914 -0.215 0.000 2.219 222 V HA -0.295 3.831 4.120 0.010 0.000 0.248 222 V C 2.198 178.281 176.094 -0.019 0.000 1.053 222 V CA 2.134 64.251 62.300 -0.305 0.000 1.009 222 V CB -0.549 30.713 31.823 -0.935 0.000 0.636 222 V HN 0.278 nan 8.190 nan 0.000 0.445 223 E N 0.251 120.476 120.200 0.042 0.000 2.095 223 E HA -0.269 4.087 4.350 0.010 0.000 0.212 223 E C 2.207 178.902 176.600 0.158 0.000 1.044 223 E CA 2.124 58.615 56.400 0.151 0.000 0.857 223 E CB -0.443 29.356 29.700 0.166 0.000 0.764 223 E HN 0.714 nan 8.360 nan 0.000 0.462 224 E N -0.982 119.335 120.200 0.194 0.000 2.204 224 E HA -0.191 4.165 4.350 0.010 0.000 0.195 224 E C 2.013 178.813 176.600 0.334 0.000 0.990 224 E CA 0.541 57.130 56.400 0.315 0.000 0.821 224 E CB -0.330 29.637 29.700 0.444 0.000 0.750 224 E HN 0.477 nan 8.360 nan 0.000 0.477 225 W N 1.760 123.114 121.300 0.090 0.000 2.388 225 W HA -0.163 4.503 4.660 0.011 0.000 0.294 225 W C 1.837 178.385 176.519 0.047 0.000 1.212 225 W CA 1.222 58.606 57.345 0.065 0.000 1.271 225 W CB 0.139 29.597 29.460 -0.003 0.000 1.126 225 W HN -0.099 nan 8.180 nan 0.000 0.535 226 V N 1.108 121.183 119.914 0.269 0.000 2.237 226 V HA -0.306 3.820 4.120 0.010 0.000 0.245 226 V C 2.424 178.488 176.094 -0.051 0.000 1.046 226 V CA 2.190 64.569 62.300 0.133 0.000 1.007 226 V CB -1.308 30.636 31.823 0.202 0.000 0.638 226 V HN 0.048 nan 8.190 nan 0.000 0.445 227 R N -0.204 120.190 120.500 -0.175 0.000 2.096 227 R HA -0.138 4.208 4.340 0.010 0.000 0.240 227 R C 1.635 177.557 176.300 -0.630 0.000 1.139 227 R CA 2.232 57.986 56.100 -0.577 0.000 0.952 227 R CB -0.253 29.396 30.300 -1.084 0.000 0.854 227 R HN 0.628 nan 8.270 nan 0.000 0.436 228 F N -2.077 117.838 119.950 -0.058 0.000 2.775 228 F HA 0.389 4.922 4.527 0.010 0.000 0.313 228 F C 1.281 176.915 175.800 -0.277 0.000 1.121 228 F CA 0.020 57.950 58.000 -0.118 0.000 1.206 228 F CB 0.745 39.701 39.000 -0.074 0.000 1.052 228 F HN 0.109 nan 8.300 nan 0.000 0.524 229 G N 0.904 109.532 108.800 -0.286 0.000 2.230 229 G HA2 -0.339 3.627 3.960 0.010 0.000 0.270 229 G HA3 -0.339 3.627 3.960 0.010 0.000 0.270 229 G C 0.096 174.204 174.900 -1.320 0.000 0.987 229 G CA 1.384 46.006 45.100 -0.797 0.000 0.664 229 G HN 0.528 nan 8.290 nan 0.000 0.539 230 E N -1.975 117.812 120.200 -0.688 0.000 2.449 230 E HA 0.635 4.991 4.350 0.010 0.000 0.278 230 E C -0.747 175.836 176.600 -0.028 0.000 0.992 230 E CA -1.154 54.932 56.400 -0.524 0.000 0.807 230 E CB 1.514 31.026 29.700 -0.313 0.000 1.350 230 E HN 0.292 nan 8.360 nan 0.000 0.462 231 V N 2.911 122.903 119.914 0.129 0.000 2.322 231 V HA 0.149 4.275 4.120 0.010 0.000 0.258 231 V C 1.269 177.368 176.094 0.008 0.000 1.074 231 V CA -0.488 61.907 62.300 0.159 0.000 0.909 231 V CB -0.067 31.875 31.823 0.200 0.000 1.090 231 V HN 0.641 nan 8.190 nan 0.000 0.486 232 R N 2.073 122.500 120.500 -0.122 0.000 2.127 232 R HA -0.081 4.265 4.340 0.010 0.000 0.238 232 R C 0.300 176.364 176.300 -0.393 0.000 1.134 232 R CA 1.168 57.052 56.100 -0.361 0.000 0.975 232 R CB -0.028 29.830 30.300 -0.737 0.000 0.865 232 R HN 0.788 nan 8.270 nan 0.000 0.447 233 H N -0.700 118.317 119.070 -0.088 0.000 2.423 233 H HA 0.206 4.768 4.556 0.010 0.000 0.237 233 H C -2.060 173.261 175.328 -0.011 0.000 1.391 233 H CA -2.041 53.980 56.048 -0.043 0.000 1.453 233 H CB 1.371 31.115 29.762 -0.029 0.000 1.484 233 H HN -0.071 nan 8.280 nan 0.000 0.505 234 P HA -0.252 nan 4.420 nan 0.000 0.217 234 P C 1.686 179.024 177.300 0.064 0.000 1.151 234 P CA 1.546 64.683 63.100 0.062 0.000 0.849 234 P CB 0.539 32.261 31.700 0.037 0.000 0.787 235 E N -0.799 119.444 120.200 0.071 0.000 2.042 235 E HA -0.088 4.268 4.350 0.010 0.000 0.189 235 E C 2.018 178.663 176.600 0.074 0.000 0.974 235 E CA 0.467 56.908 56.400 0.069 0.000 0.806 235 E CB -0.971 28.763 29.700 0.056 0.000 0.769 235 E HN -0.006 nan 8.360 nan 0.000 0.451 236 L N 0.645 121.915 121.223 0.077 0.000 2.034 236 L HA -0.319 4.027 4.340 0.010 0.000 0.217 236 L C 2.401 179.288 176.870 0.029 0.000 1.077 236 L CA 1.844 56.712 54.840 0.046 0.000 0.769 236 L CB -0.431 41.648 42.059 0.032 0.000 0.890 236 L HN 0.495 nan 8.230 nan 0.000 0.435 237 C N -0.120 119.201 119.300 0.035 0.000 2.419 237 C HA -0.106 4.360 4.460 0.010 0.000 0.281 237 C C 2.327 177.319 174.990 0.003 0.000 1.336 237 C CA 0.360 59.383 59.018 0.007 0.000 1.770 237 C CB -0.912 26.826 27.740 -0.003 0.000 1.929 237 C HN 0.531 nan 8.230 nan 0.000 0.509 238 E N 0.869 121.112 120.200 0.071 0.000 2.478 238 E HA 0.098 4.454 4.350 0.010 0.000 0.198 238 E C 0.610 177.405 176.600 0.326 0.000 1.046 238 E CA 0.154 56.698 56.400 0.241 0.000 0.870 238 E CB -0.302 29.530 29.700 0.220 0.000 0.818 238 E HN 0.657 nan 8.360 nan 0.000 0.527 239 I N 1.147 121.840 120.570 0.205 0.000 2.880 239 I HA 0.065 4.241 4.170 0.010 0.000 0.296 239 I C 1.071 177.376 176.117 0.314 0.000 1.220 239 I CA 1.175 62.582 61.300 0.178 0.000 1.435 239 I CB 0.267 38.302 38.000 0.058 0.000 1.339 239 I HN 0.063 nan 8.210 nan 0.000 0.583 240 G N 5.278 114.211 108.800 0.223 0.000 2.361 240 G HA2 0.279 4.245 3.960 0.010 0.000 0.305 240 G HA3 0.279 4.245 3.960 0.010 0.000 0.305 240 G C -1.636 173.333 174.900 0.115 0.000 1.367 240 G CA -1.021 44.224 45.100 0.243 0.000 0.951 240 G HN 0.353 nan 8.290 nan 0.000 0.615 241 I N 2.817 123.431 120.570 0.074 0.000 2.330 241 I HA 0.355 4.531 4.170 0.010 0.000 0.286 241 I C -1.833 174.264 176.117 -0.034 0.000 1.025 241 I CA -2.135 59.178 61.300 0.022 0.000 1.197 241 I CB 1.991 40.007 38.000 0.028 0.000 1.358 241 I HN 0.194 nan 8.210 nan 0.000 0.467 242 P HA 0.016 nan 4.420 nan 0.000 0.262 242 P C 0.828 178.087 177.300 -0.067 0.000 1.199 242 P CA 0.143 63.177 63.100 -0.110 0.000 0.763 242 P CB 0.617 32.268 31.700 -0.081 0.000 0.790 243 T N 3.836 118.332 114.554 -0.097 0.000 2.572 243 T HA -0.353 4.003 4.350 0.010 0.000 0.258 243 T C 1.832 176.511 174.700 -0.036 0.000 1.154 243 T CA 2.841 64.900 62.100 -0.067 0.000 1.157 243 T CB -1.004 67.811 68.868 -0.088 0.000 0.856 243 T HN 0.564 nan 8.240 nan 0.000 0.443 244 A N 1.845 124.658 122.820 -0.012 0.000 1.881 244 A HA -0.277 4.049 4.320 0.010 0.000 0.219 244 A C 2.373 179.970 177.584 0.022 0.000 1.215 244 A CA 2.223 54.267 52.037 0.012 0.000 0.648 244 A CB -0.710 18.380 19.000 0.151 0.000 0.832 244 A HN 0.398 nan 8.150 nan 0.000 0.455 245 R N -0.922 119.609 120.500 0.052 0.000 2.091 245 R HA -0.163 4.183 4.340 0.010 0.000 0.238 245 R C 2.492 178.800 176.300 0.013 0.000 1.136 245 R CA 1.498 57.625 56.100 0.044 0.000 0.959 245 R CB -0.720 29.602 30.300 0.036 0.000 0.856 245 R HN 0.585 nan 8.270 nan 0.000 0.437 246 A N 1.369 124.188 122.820 -0.001 0.000 1.873 246 A HA -0.103 4.223 4.320 0.010 0.000 0.215 246 A C 2.209 179.785 177.584 -0.014 0.000 1.186 246 A CA 0.961 52.995 52.037 -0.005 0.000 0.616 246 A CB -0.451 18.545 19.000 -0.006 0.000 0.823 246 A HN 0.161 nan 8.150 nan 0.000 0.442 247 I N -0.143 120.410 120.570 -0.029 0.000 2.074 247 I HA -0.364 3.812 4.170 0.010 0.000 0.238 247 I C 2.526 178.618 176.117 -0.042 0.000 1.037 247 I CA 1.878 63.152 61.300 -0.043 0.000 1.301 247 I CB -1.055 36.904 38.000 -0.068 0.000 1.016 247 I HN 0.303 nan 8.210 nan 0.000 0.400 248 L N 0.195 121.391 121.223 -0.045 0.000 2.013 248 L HA -0.270 4.076 4.340 0.010 0.000 0.212 248 L C 2.650 179.510 176.870 -0.017 0.000 1.073 248 L CA 1.706 56.525 54.840 -0.035 0.000 0.753 248 L CB -0.580 41.472 42.059 -0.012 0.000 0.890 248 L HN 0.326 nan 8.230 nan 0.000 0.432 249 E N -0.553 119.643 120.200 -0.007 0.000 2.015 249 E HA -0.187 4.169 4.350 0.010 0.000 0.191 249 E C 2.222 178.817 176.600 -0.008 0.000 0.991 249 E CA 1.424 57.822 56.400 -0.002 0.000 0.802 249 E CB 0.022 29.725 29.700 0.005 0.000 0.759 249 E HN 0.213 nan 8.360 nan 0.000 0.447 250 V N 1.005 120.913 119.914 -0.008 0.000 2.332 250 V HA -0.289 3.837 4.120 0.010 0.000 0.248 250 V C 2.381 178.462 176.094 -0.022 0.000 1.055 250 V CA 2.149 64.444 62.300 -0.009 0.000 1.038 250 V CB -0.501 31.321 31.823 -0.002 0.000 0.651 250 V HN 0.179 nan 8.190 nan 0.000 0.450 251 R N 0.855 121.338 120.500 -0.029 0.000 2.115 251 R HA -0.186 4.160 4.340 0.010 0.000 0.230 251 R C 2.186 178.455 176.300 -0.052 0.000 1.111 251 R CA 1.704 57.779 56.100 -0.041 0.000 0.976 251 R CB -0.430 29.845 30.300 -0.041 0.000 0.870 251 R HN 0.565 nan 8.270 nan 0.000 0.445 252 E N -0.350 119.827 120.200 -0.038 0.000 2.204 252 E HA -0.110 4.246 4.350 0.010 0.000 0.195 252 E C 1.291 177.864 176.600 -0.046 0.000 0.990 252 E CA 1.779 58.157 56.400 -0.035 0.000 0.821 252 E CB 0.027 29.715 29.700 -0.019 0.000 0.750 252 E HN 0.267 nan 8.360 nan 0.000 0.477 253 V N -0.161 119.725 119.914 -0.046 0.000 2.922 253 V HA 0.127 4.253 4.120 0.010 0.000 0.242 253 V C 1.150 177.200 176.094 -0.074 0.000 1.094 253 V CA 0.524 62.796 62.300 -0.046 0.000 1.106 253 V CB -0.073 31.735 31.823 -0.025 0.000 0.799 253 V HN 0.144 nan 8.190 nan 0.000 0.474 254 L N 2.614 123.791 121.223 -0.078 0.000 2.504 254 L HA 0.321 4.667 4.340 0.010 0.000 0.249 254 L C -1.424 175.339 176.870 -0.179 0.000 1.120 254 L CA -1.339 53.435 54.840 -0.111 0.000 0.997 254 L CB 0.646 42.679 42.059 -0.043 0.000 1.349 254 L HN 0.128 nan 8.230 nan 0.000 0.439 255 P HA -0.207 nan 4.420 nan 0.000 0.218 255 P C 0.670 177.823 177.300 -0.245 0.000 1.146 255 P CA 1.798 64.685 63.100 -0.355 0.000 0.820 255 P CB 0.198 31.535 31.700 -0.604 0.000 0.778 256 H N -2.487 116.596 119.070 0.022 0.000 2.695 256 H HA 0.223 4.785 4.556 0.010 0.000 0.267 256 H C 0.844 176.195 175.328 0.039 0.000 0.973 256 H CA -0.841 55.223 56.048 0.027 0.000 1.223 256 H CB -0.345 29.432 29.762 0.024 0.000 1.442 256 H HN -0.033 nan 8.280 nan 0.000 0.478 257 L N 4.123 125.407 121.223 0.102 0.000 2.499 257 L HA 0.116 4.462 4.340 0.010 0.000 0.273 257 L C -2.262 174.667 176.870 0.098 0.000 1.195 257 L CA -1.860 53.041 54.840 0.101 0.000 0.882 257 L CB 0.342 42.446 42.059 0.074 0.000 1.133 257 L HN -0.065 nan 8.230 nan 0.000 0.483 258 P HA 0.010 nan 4.420 nan 0.000 0.260 258 P C -1.067 176.292 177.300 0.099 0.000 1.185 258 P CA 0.543 63.728 63.100 0.142 0.000 0.763 258 P CB 0.178 32.063 31.700 0.309 0.000 0.776 259 L N 3.940 125.175 121.223 0.019 0.000 2.307 259 L HA 0.403 4.749 4.340 0.010 0.000 0.284 259 L C -0.039 176.794 176.870 -0.060 0.000 1.023 259 L CA -1.202 53.637 54.840 -0.003 0.000 0.810 259 L CB 1.726 43.776 42.059 -0.015 0.000 1.231 259 L HN 0.044 nan 8.230 nan 0.000 0.423 260 V N 2.257 122.140 119.914 -0.052 0.000 2.406 260 V HA 0.432 4.558 4.120 0.010 0.000 0.272 260 V C 0.617 176.669 176.094 -0.069 0.000 1.043 260 V CA -0.572 61.667 62.300 -0.103 0.000 0.915 260 V CB 1.217 32.984 31.823 -0.093 0.000 0.988 260 V HN 0.860 nan 8.190 nan 0.000 0.466 261 A N 4.784 127.558 122.820 -0.077 0.000 2.276 261 A HA 0.781 5.107 4.320 0.010 0.000 0.300 261 A C 0.379 177.925 177.584 -0.063 0.000 1.235 261 A CA -0.115 51.888 52.037 -0.056 0.000 0.867 261 A CB 0.362 19.337 19.000 -0.043 0.000 1.137 261 A HN 1.121 nan 8.150 nan 0.000 0.527 262 S N 0.907 116.574 115.700 -0.055 0.000 2.671 262 S HA 0.888 5.364 4.470 0.010 0.000 0.277 262 S C -0.138 174.432 174.600 -0.050 0.000 1.165 262 S CA -0.337 57.830 58.200 -0.056 0.000 0.822 262 S CB 1.328 64.492 63.200 -0.061 0.000 1.150 262 S HN 2.461 nan 8.310 nan 0.000 0.479 263 G N -0.576 108.196 108.800 -0.047 0.000 2.698 263 G HA2 0.458 4.424 3.960 0.010 0.000 0.360 263 G HA3 0.458 4.424 3.960 0.010 0.000 0.360 263 G C 0.919 175.688 174.900 -0.219 0.000 1.005 263 G CA 0.178 45.231 45.100 -0.078 0.000 1.293 263 G HN 2.437 nan 8.290 nan 0.000 0.590 264 G N -1.165 107.399 108.800 -0.393 0.000 2.203 264 G HA2 -0.068 3.898 3.960 0.010 0.000 0.263 264 G HA3 -0.068 3.898 3.960 0.010 0.000 0.263 264 G C 0.703 175.127 174.900 -0.795 0.000 1.012 264 G CA 0.688 45.182 45.100 -1.010 0.000 0.749 264 G HN 1.867 nan 8.290 nan 0.000 0.512 265 V N 1.161 120.864 119.914 -0.352 0.000 2.135 265 V HA 0.241 4.367 4.120 0.010 0.000 0.287 265 V C 1.092 177.379 176.094 0.320 0.000 1.607 265 V CA -0.272 62.020 62.300 -0.014 0.000 1.585 265 V CB -0.778 31.082 31.823 0.063 0.000 1.470 265 V HN 0.363 nan 8.190 nan 0.000 0.513 266 Y N 0.634 121.140 120.300 0.344 0.000 2.511 266 Y HA 0.141 4.697 4.550 0.010 0.000 0.279 266 Y C 1.639 177.927 175.900 0.648 0.000 1.157 266 Y CA -0.316 58.092 58.100 0.513 0.000 1.300 266 Y CB -0.219 38.453 38.460 0.352 0.000 1.052 266 Y HN 0.554 nan 8.280 nan 0.000 0.529 267 T N -3.828 111.024 114.554 0.497 0.000 2.885 267 T HA 0.534 4.890 4.350 0.010 0.000 0.285 267 T C 1.464 175.861 174.700 -0.506 0.000 1.019 267 T CA -0.315 61.833 62.100 0.080 0.000 1.010 267 T CB 1.819 70.680 68.868 -0.012 0.000 1.022 267 T HN 0.148 nan 8.240 nan 0.000 0.466 268 G N 1.112 109.227 108.800 -1.141 0.000 2.479 268 G HA2 -0.118 3.848 3.960 0.010 0.000 0.220 268 G HA3 -0.118 3.848 3.960 0.010 0.000 0.220 268 G C 1.219 175.871 174.900 -0.414 0.000 1.115 268 G CA 1.180 45.612 45.100 -1.112 0.000 0.757 268 G HN 0.764 nan 8.290 nan 0.000 0.560 269 T N 0.700 115.096 114.554 -0.264 0.000 2.668 269 T HA -0.061 4.295 4.350 0.010 0.000 0.258 269 T C 2.059 176.716 174.700 -0.071 0.000 1.051 269 T CA 1.196 63.222 62.100 -0.123 0.000 1.155 269 T CB -0.334 68.484 68.868 -0.083 0.000 0.864 269 T HN 0.150 nan 8.240 nan 0.000 0.413 270 D N 0.827 121.199 120.400 -0.047 0.000 2.191 270 D HA -0.158 4.488 4.640 0.010 0.000 0.190 270 D C 2.206 178.513 176.300 0.012 0.000 1.007 270 D CA 1.621 55.620 54.000 -0.000 0.000 0.865 270 D CB -0.783 40.037 40.800 0.034 0.000 0.929 270 D HN 0.497 nan 8.370 nan 0.000 0.447 271 G N 0.774 109.577 108.800 0.005 0.000 2.476 271 G HA2 -0.256 3.710 3.960 0.010 0.000 0.218 271 G HA3 -0.256 3.710 3.960 0.010 0.000 0.218 271 G C 1.753 176.670 174.900 0.027 0.000 1.164 271 G CA 1.891 47.036 45.100 0.075 0.000 0.768 271 G HN 0.459 nan 8.290 nan 0.000 0.560 272 A N 0.462 123.272 122.820 -0.016 0.000 1.902 272 A HA 0.018 4.344 4.320 0.010 0.000 0.217 272 A C 2.279 179.853 177.584 -0.016 0.000 1.181 272 A CA 2.062 54.095 52.037 -0.007 0.000 0.623 272 A CB -0.406 18.588 19.000 -0.011 0.000 0.818 272 A HN 0.387 nan 8.150 nan 0.000 0.443 273 K N -0.371 120.019 120.400 -0.017 0.000 1.987 273 K HA -0.187 4.139 4.320 0.010 0.000 0.216 273 K C 2.361 178.916 176.600 -0.075 0.000 1.051 273 K CA 1.448 57.716 56.287 -0.031 0.000 0.942 273 K CB -0.452 32.052 32.500 0.007 0.000 0.722 273 K HN 0.434 nan 8.250 nan 0.000 0.444 274 A N 1.490 124.281 122.820 -0.047 0.000 1.896 274 A HA -0.249 4.077 4.320 0.010 0.000 0.220 274 A C 2.175 179.719 177.584 -0.067 0.000 1.206 274 A CA 1.828 53.829 52.037 -0.059 0.000 0.647 274 A CB -1.016 17.976 19.000 -0.013 0.000 0.828 274 A HN 0.268 nan 8.150 nan 0.000 0.455 275 L N -1.128 120.074 121.223 -0.034 0.000 2.013 275 L HA -0.291 4.055 4.340 0.010 0.000 0.212 275 L C 3.147 179.985 176.870 -0.054 0.000 1.073 275 L CA 1.427 56.249 54.840 -0.031 0.000 0.753 275 L CB -0.655 41.402 42.059 -0.003 0.000 0.890 275 L HN 0.507 nan 8.230 nan 0.000 0.432 276 A N 0.178 122.958 122.820 -0.067 0.000 1.877 276 A HA -0.153 4.173 4.320 0.010 0.000 0.216 276 A C 2.066 179.567 177.584 -0.137 0.000 1.186 276 A CA 1.277 53.264 52.037 -0.084 0.000 0.620 276 A CB -0.835 18.119 19.000 -0.077 0.000 0.822 276 A HN 0.412 nan 8.150 nan 0.000 0.443 277 L N -0.819 120.275 121.223 -0.215 0.000 2.661 277 L HA -0.003 4.343 4.340 0.010 0.000 0.236 277 L C 1.637 178.419 176.870 -0.146 0.000 1.176 277 L CA 0.728 55.414 54.840 -0.255 0.000 0.836 277 L CB -0.689 41.156 42.059 -0.357 0.000 0.960 277 L HN 0.645 nan 8.230 nan 0.000 0.455 278 G N -1.651 107.089 108.800 -0.099 0.000 2.184 278 G HA2 -0.147 3.819 3.960 0.010 0.000 0.206 278 G HA3 -0.147 3.819 3.960 0.010 0.000 0.206 278 G C 0.367 175.236 174.900 -0.051 0.000 0.995 278 G CA -0.180 44.881 45.100 -0.065 0.000 0.651 278 G HN 0.530 nan 8.290 nan 0.000 0.511 279 A N -0.352 122.433 122.820 -0.059 0.000 2.262 279 A HA 0.669 4.995 4.320 0.010 0.000 0.273 279 A C 1.031 178.588 177.584 -0.045 0.000 1.202 279 A CA 1.089 53.096 52.037 -0.051 0.000 0.811 279 A CB 0.476 19.442 19.000 -0.057 0.000 1.159 279 A HN 0.116 nan 8.150 nan 0.000 0.505 280 D N -2.295 118.066 120.400 -0.065 0.000 2.559 280 D HA 0.221 4.867 4.640 0.010 0.000 0.296 280 D C -0.126 176.099 176.300 -0.125 0.000 1.118 280 D CA 0.367 54.321 54.000 -0.076 0.000 0.967 280 D CB 0.185 40.943 40.800 -0.070 0.000 1.607 280 D HN 0.233 nan 8.370 nan 0.000 0.493 281 L N 1.110 122.208 121.223 -0.209 0.000 2.301 281 L HA 0.473 4.819 4.340 0.010 0.000 0.264 281 L C -0.645 176.136 176.870 -0.148 0.000 1.016 281 L CA -0.714 53.989 54.840 -0.230 0.000 0.821 281 L CB 1.862 43.626 42.059 -0.492 0.000 1.346 281 L HN -0.106 nan 8.230 nan 0.000 0.429 282 L N 0.828 121.986 121.223 -0.108 0.000 2.334 282 L HA 0.814 5.160 4.340 0.010 0.000 0.273 282 L C 0.006 176.672 176.870 -0.340 0.000 1.013 282 L CA -0.552 54.232 54.840 -0.092 0.000 0.816 282 L CB 1.564 43.711 42.059 0.147 0.000 1.278 282 L HN 0.751 nan 8.230 nan 0.000 0.431 283 A N 2.632 125.263 122.820 -0.316 0.000 2.422 283 A HA 0.851 5.177 4.320 0.010 0.000 0.302 283 A C -1.346 176.016 177.584 -0.371 0.000 1.041 283 A CA -0.507 51.234 52.037 -0.494 0.000 0.708 283 A CB 1.642 20.454 19.000 -0.313 0.000 1.257 283 A HN 0.357 nan 8.150 nan 0.000 0.414 284 V N 1.184 120.794 119.914 -0.506 0.000 2.628 284 V HA 0.740 4.866 4.120 0.010 0.000 0.306 284 V C 0.810 176.814 176.094 -0.150 0.000 1.045 284 V CA 0.337 62.528 62.300 -0.183 0.000 0.905 284 V CB 1.306 33.069 31.823 -0.100 0.000 0.997 284 V HN 1.315 nan 8.190 nan 0.000 0.436 285 A N 3.583 126.375 122.820 -0.047 0.000 2.007 285 A HA 0.266 4.592 4.320 0.010 0.000 0.200 285 A C 1.889 179.412 177.584 -0.102 0.000 2.019 285 A CA 0.460 52.462 52.037 -0.058 0.000 1.002 285 A CB -0.281 18.731 19.000 0.020 0.000 1.213 285 A HN 0.699 nan 8.150 nan 0.000 0.635 286 R N 0.252 120.724 120.500 -0.045 0.000 2.081 286 R HA -0.068 4.278 4.340 0.010 0.000 0.235 286 R C -1.076 175.067 176.300 -0.261 0.000 1.131 286 R CA 1.878 57.909 56.100 -0.115 0.000 0.960 286 R CB -1.021 29.230 30.300 -0.080 0.000 0.856 286 R HN 0.323 nan 8.270 nan 0.000 0.436 287 P HA -0.131 nan 4.420 nan 0.000 0.222 287 P C 0.741 177.651 177.300 -0.651 0.000 1.147 287 P CA 0.740 63.540 63.100 -0.500 0.000 0.790 287 P CB 0.109 31.484 31.700 -0.541 0.000 0.780 288 L N -1.172 119.689 121.223 -0.603 0.000 2.492 288 L HA 0.048 4.394 4.340 0.010 0.000 0.223 288 L C 1.751 178.407 176.870 -0.357 0.000 1.132 288 L CA 1.060 55.509 54.840 -0.651 0.000 0.850 288 L CB -1.485 40.286 42.059 -0.480 0.000 0.966 288 L HN -0.046 nan 8.230 nan 0.000 0.454 289 L N -0.321 120.747 121.223 -0.259 0.000 2.044 289 L HA -0.116 4.230 4.340 0.010 0.000 0.205 289 L C 2.663 179.459 176.870 -0.123 0.000 1.075 289 L CA 1.692 56.442 54.840 -0.149 0.000 0.747 289 L CB -0.625 41.373 42.059 -0.102 0.000 0.903 289 L HN 0.211 nan 8.230 nan 0.000 0.435 290 R N 0.420 120.842 120.500 -0.130 0.000 2.082 290 R HA -0.097 4.249 4.340 0.010 0.000 0.234 290 R C -0.507 175.753 176.300 -0.065 0.000 1.136 290 R CA 2.151 58.203 56.100 -0.079 0.000 0.935 290 R CB -1.713 28.551 30.300 -0.060 0.000 0.842 290 R HN 0.317 nan 8.270 nan 0.000 0.430 291 P HA -0.252 nan 4.420 nan 0.000 0.218 291 P C 0.903 178.177 177.300 -0.043 0.000 1.154 291 P CA 2.286 65.360 63.100 -0.044 0.000 0.872 291 P CB -0.284 31.371 31.700 -0.076 0.000 0.790 292 A N -0.110 122.665 122.820 -0.075 0.000 1.892 292 A HA -0.200 4.126 4.320 0.010 0.000 0.218 292 A C 2.326 179.891 177.584 -0.031 0.000 1.188 292 A CA 1.867 53.871 52.037 -0.054 0.000 0.631 292 A CB -1.743 17.218 19.000 -0.067 0.000 0.822 292 A HN 0.182 nan 8.150 nan 0.000 0.447 293 L N 0.216 121.420 121.223 -0.031 0.000 2.353 293 L HA -0.112 4.234 4.340 0.010 0.000 0.220 293 L C 1.314 178.179 176.870 -0.008 0.000 1.133 293 L CA 1.098 55.928 54.840 -0.017 0.000 0.798 293 L CB -0.374 41.675 42.059 -0.016 0.000 0.922 293 L HN 0.581 nan 8.230 nan 0.000 0.445 294 E N 0.514 120.711 120.200 -0.005 0.000 2.542 294 E HA 0.329 4.684 4.350 0.010 0.000 0.224 294 E C 0.571 177.174 176.600 0.005 0.000 1.110 294 E CA 0.245 56.647 56.400 0.003 0.000 1.350 294 E CB 0.008 29.714 29.700 0.010 0.000 1.302 294 E HN 0.208 nan 8.360 nan 0.000 0.435 295 G N 0.486 109.287 108.800 0.001 0.000 2.829 295 G HA2 -0.213 3.753 3.960 0.010 0.000 0.628 295 G HA3 -0.213 3.753 3.960 0.010 0.000 0.628 295 G C 0.617 175.521 174.900 0.007 0.000 1.412 295 G CA 0.049 45.151 45.100 0.003 0.000 0.864 295 G HN 0.549 nan 8.290 nan 0.000 0.544 296 A N -0.772 122.053 122.820 0.008 0.000 1.881 296 A HA 0.173 4.499 4.320 0.010 0.000 0.208 296 A C 2.176 179.773 177.584 0.021 0.000 1.264 296 A CA 2.409 54.454 52.037 0.013 0.000 0.629 296 A CB -1.016 17.991 19.000 0.012 0.000 0.906 296 A HN 1.833 nan 8.150 nan 0.000 0.476 297 E N -0.853 119.359 120.200 0.019 0.000 2.628 297 E HA -0.410 3.946 4.350 0.010 0.000 0.255 297 E C 1.997 178.617 176.600 0.033 0.000 1.118 297 E CA 2.570 58.983 56.400 0.022 0.000 1.303 297 E CB -0.346 29.363 29.700 0.015 0.000 1.142 297 E HN 0.460 nan 8.360 nan 0.000 0.450 298 R N -0.042 120.480 120.500 0.036 0.000 2.060 298 R HA -0.033 4.312 4.340 0.010 0.000 0.225 298 R C 2.613 178.968 176.300 0.091 0.000 1.155 298 R CA 1.640 57.774 56.100 0.056 0.000 0.930 298 R CB -0.990 29.337 30.300 0.045 0.000 0.829 298 R HN 0.132 nan 8.270 nan 0.000 0.433 299 V N 1.249 121.201 119.914 0.063 0.000 2.230 299 V HA -0.420 3.706 4.120 0.010 0.000 0.256 299 V C 2.280 178.438 176.094 0.107 0.000 1.064 299 V CA 2.580 64.917 62.300 0.063 0.000 1.050 299 V CB -1.257 30.571 31.823 0.008 0.000 0.666 299 V HN 0.645 nan 8.190 nan 0.000 0.457 300 A N -0.452 122.408 122.820 0.065 0.000 1.944 300 A HA -0.361 3.965 4.320 0.010 0.000 0.222 300 A C 2.355 179.982 177.584 0.071 0.000 1.237 300 A CA 3.634 55.704 52.037 0.055 0.000 0.668 300 A CB -1.149 17.871 19.000 0.034 0.000 0.830 300 A HN 0.877 nan 8.150 nan 0.000 0.471 301 A N -2.116 120.755 122.820 0.086 0.000 1.828 301 A HA -0.125 4.201 4.320 0.010 0.000 0.215 301 A C 1.906 179.558 177.584 0.114 0.000 1.203 301 A CA 1.637 53.718 52.037 0.074 0.000 0.614 301 A CB -1.284 17.755 19.000 0.064 0.000 0.844 301 A HN 0.842 nan 8.150 nan 0.000 0.445 302 W N 0.513 121.800 121.300 -0.022 0.000 2.278 302 W HA -0.346 4.320 4.660 0.011 0.000 0.339 302 W C 2.120 178.610 176.519 -0.049 0.000 1.348 302 W CA 2.828 60.164 57.345 -0.016 0.000 1.289 302 W CB -0.438 29.013 29.460 -0.014 0.000 1.124 302 W HN 0.378 nan 8.180 nan 0.000 0.469 303 I N -0.170 120.650 120.570 0.417 0.000 2.091 303 I HA -0.291 3.884 4.170 0.010 0.000 0.239 303 I C 2.562 178.639 176.117 -0.066 0.000 1.061 303 I CA 1.818 63.171 61.300 0.087 0.000 1.317 303 I CB -1.573 36.359 38.000 -0.113 0.000 1.031 303 I HN 0.259 nan 8.210 nan 0.000 0.401 304 G N -0.035 108.742 108.800 -0.037 0.000 2.470 304 G HA2 -0.285 3.681 3.960 0.010 0.000 0.220 304 G HA3 -0.285 3.681 3.960 0.010 0.000 0.220 304 G C 1.286 176.146 174.900 -0.066 0.000 1.121 304 G CA 0.866 45.935 45.100 -0.051 0.000 0.766 304 G HN 0.324 nan 8.290 nan 0.000 0.553 305 D N -0.211 120.132 120.400 -0.095 0.000 2.078 305 D HA -0.172 4.474 4.640 0.010 0.000 0.193 305 D C 1.969 178.170 176.300 -0.165 0.000 0.990 305 D CA 0.682 54.586 54.000 -0.160 0.000 0.827 305 D CB -0.406 40.238 40.800 -0.260 0.000 0.975 305 D HN 0.311 nan 8.370 nan 0.000 0.451 306 Y N 0.395 120.476 120.300 -0.364 0.000 2.139 306 Y HA -0.239 4.317 4.550 0.010 0.000 0.282 306 Y C 2.071 177.876 175.900 -0.159 0.000 1.179 306 Y CA 1.673 59.605 58.100 -0.281 0.000 1.161 306 Y CB -0.143 38.172 38.460 -0.243 0.000 0.970 306 Y HN 0.031 nan 8.280 nan 0.000 0.511 307 L N -0.690 120.552 121.223 0.031 0.000 2.270 307 L HA -0.048 4.298 4.340 0.010 0.000 0.210 307 L C 2.316 179.164 176.870 -0.038 0.000 1.104 307 L CA 1.154 56.005 54.840 0.018 0.000 0.804 307 L CB -0.671 41.398 42.059 0.017 0.000 0.937 307 L HN 0.115 nan 8.230 nan 0.000 0.450 308 E N 0.587 120.749 120.200 -0.065 0.000 2.072 308 E HA -0.235 4.121 4.350 0.010 0.000 0.191 308 E C 1.956 178.509 176.600 -0.079 0.000 0.985 308 E CA 1.125 57.484 56.400 -0.068 0.000 0.801 308 E CB 0.190 29.846 29.700 -0.074 0.000 0.750 308 E HN 0.557 nan 8.360 nan 0.000 0.452 309 E N 0.347 120.477 120.200 -0.117 0.000 2.005 309 E HA -0.224 4.132 4.350 0.010 0.000 0.198 309 E C 2.295 178.824 176.600 -0.117 0.000 1.010 309 E CA 1.051 57.369 56.400 -0.136 0.000 0.825 309 E CB -0.230 29.338 29.700 -0.220 0.000 0.769 309 E HN 0.094 nan 8.360 nan 0.000 0.456 310 L N 1.803 122.922 121.223 -0.173 0.000 2.077 310 L HA -0.348 3.998 4.340 0.010 0.000 0.231 310 L C 2.478 179.340 176.870 -0.015 0.000 1.100 310 L CA 2.606 57.387 54.840 -0.099 0.000 0.819 310 L CB -0.795 41.231 42.059 -0.055 0.000 0.913 310 L HN 0.148 nan 8.230 nan 0.000 0.446 311 R N -1.662 118.835 120.500 -0.006 0.000 2.080 311 R HA -0.178 4.168 4.340 0.010 0.000 0.236 311 R C 2.106 178.444 176.300 0.063 0.000 1.137 311 R CA 2.287 58.399 56.100 0.020 0.000 0.943 311 R CB -0.557 29.734 30.300 -0.016 0.000 0.846 311 R HN 0.525 nan 8.270 nan 0.000 0.431 312 T N 0.483 115.060 114.554 0.039 0.000 2.788 312 T HA -0.121 4.235 4.350 0.010 0.000 0.268 312 T C 1.755 176.556 174.700 0.168 0.000 1.044 312 T CA 1.347 63.511 62.100 0.106 0.000 1.139 312 T CB -0.285 68.607 68.868 0.039 0.000 0.867 312 T HN 0.497 nan 8.240 nan 0.000 0.454 313 A N 1.265 124.131 122.820 0.077 0.000 1.873 313 A HA 0.057 4.383 4.320 0.010 0.000 0.215 313 A C 2.312 179.952 177.584 0.093 0.000 1.186 313 A CA 1.062 53.138 52.037 0.065 0.000 0.616 313 A CB -0.849 18.153 19.000 0.003 0.000 0.823 313 A HN 0.455 nan 8.150 nan 0.000 0.442 314 L N -1.881 119.395 121.223 0.089 0.000 2.042 314 L HA -0.200 4.146 4.340 0.010 0.000 0.210 314 L C 2.522 179.472 176.870 0.134 0.000 1.076 314 L CA 1.833 56.727 54.840 0.090 0.000 0.749 314 L CB -0.588 41.520 42.059 0.082 0.000 0.893 314 L HN 0.543 nan 8.230 nan 0.000 0.432 315 F N 0.996 120.955 119.950 0.014 0.000 2.075 315 F HA -0.205 4.320 4.527 -0.003 0.000 0.297 315 F C 2.519 178.340 175.800 0.036 0.000 1.113 315 F CA 1.239 59.249 58.000 0.018 0.000 1.218 315 F CB -0.461 38.549 39.000 0.017 0.000 0.984 315 F HN -0.005 nan 8.300 nan 0.000 0.472 316 A N 0.108 122.967 122.820 0.065 0.000 2.009 316 A HA -0.261 4.065 4.320 0.010 0.000 0.222 316 A C 1.997 179.559 177.584 -0.036 0.000 1.175 316 A CA 2.363 54.447 52.037 0.078 0.000 0.651 316 A CB -1.164 18.009 19.000 0.288 0.000 0.815 316 A HN 0.469 nan 8.150 nan 0.000 0.459 317 I N -2.012 118.537 120.570 -0.035 0.000 3.860 317 I HA 0.241 4.417 4.170 0.010 0.000 0.319 317 I C 1.659 177.718 176.117 -0.098 0.000 1.279 317 I CA 0.876 62.152 61.300 -0.040 0.000 1.220 317 I CB 0.135 38.142 38.000 0.012 0.000 1.027 317 I HN 0.511 nan 8.210 nan 0.000 0.428 318 G N 0.741 109.455 108.800 -0.143 0.000 2.143 318 G HA2 -0.199 3.767 3.960 0.010 0.000 0.249 318 G HA3 -0.199 3.767 3.960 0.010 0.000 0.249 318 G C 0.568 175.436 174.900 -0.055 0.000 0.981 318 G CA 0.103 45.123 45.100 -0.134 0.000 0.665 318 G HN 0.701 nan 8.290 nan 0.000 0.528 319 A N -0.285 122.524 122.820 -0.019 0.000 2.354 319 A HA 0.756 5.082 4.320 0.010 0.000 0.281 319 A C 1.123 178.734 177.584 0.045 0.000 1.174 319 A CA 0.567 52.611 52.037 0.011 0.000 0.828 319 A CB 0.397 19.408 19.000 0.018 0.000 1.099 319 A HN 0.406 nan 8.150 nan 0.000 0.516 320 R N 0.881 121.406 120.500 0.042 0.000 2.236 320 R HA -0.030 4.316 4.340 0.010 0.000 0.208 320 R C 0.200 176.533 176.300 0.055 0.000 1.036 320 R CA 1.373 57.509 56.100 0.060 0.000 1.001 320 R CB -0.042 30.285 30.300 0.045 0.000 0.896 320 R HN 0.992 nan 8.270 nan 0.000 0.464 321 N N -3.259 115.467 118.700 0.043 0.000 2.710 321 N HA 0.170 4.916 4.740 0.010 0.000 0.257 321 N C -2.514 173.017 175.510 0.035 0.000 1.327 321 N CA -1.342 51.732 53.050 0.040 0.000 0.861 321 N CB 1.821 40.330 38.487 0.036 0.000 1.532 321 N HN -0.382 nan 8.380 nan 0.000 0.499 322 P HA -0.279 nan 4.420 nan 0.000 0.218 322 P C 0.446 177.756 177.300 0.018 0.000 1.152 322 P CA 1.601 64.719 63.100 0.030 0.000 0.857 322 P CB 0.138 31.858 31.700 0.034 0.000 0.787 323 K N -0.042 120.369 120.400 0.019 0.000 2.103 323 K HA -0.114 4.212 4.320 0.010 0.000 0.204 323 K C 2.020 178.625 176.600 0.009 0.000 1.052 323 K CA 0.806 57.101 56.287 0.013 0.000 0.945 323 K CB -0.534 31.977 32.500 0.019 0.000 0.722 323 K HN 0.270 nan 8.250 nan 0.000 0.443 324 E N 0.878 121.086 120.200 0.012 0.000 2.501 324 E HA -0.109 4.247 4.350 0.010 0.000 0.203 324 E C 1.222 177.822 176.600 0.000 0.000 1.072 324 E CA 0.411 56.815 56.400 0.007 0.000 0.885 324 E CB 0.066 29.773 29.700 0.011 0.000 0.813 324 E HN 0.270 nan 8.360 nan 0.000 0.556 325 A N 0.481 123.300 122.820 -0.001 0.000 2.178 325 A HA 0.062 4.387 4.320 0.010 0.000 0.211 325 A C 1.206 178.777 177.584 -0.022 0.000 1.157 325 A CA -0.207 51.825 52.037 -0.008 0.000 0.780 325 A CB -0.076 18.922 19.000 -0.004 0.000 0.828 325 A HN 0.089 nan 8.150 nan 0.000 0.476 326 R N -0.316 120.171 120.500 -0.022 0.000 2.484 326 R HA 0.325 4.671 4.340 0.010 0.000 0.293 326 R C 1.278 177.559 176.300 -0.031 0.000 1.023 326 R CA 1.317 57.397 56.100 -0.034 0.000 1.037 326 R CB -0.061 30.225 30.300 -0.024 0.000 0.951 326 R HN 0.659 nan 8.270 nan 0.000 0.418 327 G N 3.525 112.300 108.800 -0.041 0.000 2.254 327 G HA2 -0.285 3.680 3.960 0.010 0.000 0.225 327 G HA3 -0.285 3.680 3.960 0.010 0.000 0.225 327 G C 0.671 175.560 174.900 -0.019 0.000 1.003 327 G CA 0.058 45.141 45.100 -0.027 0.000 0.622 327 G HN 0.615 nan 8.290 nan 0.000 0.507 328 R N 0.197 120.684 120.500 -0.022 0.000 2.788 328 R HA 0.537 4.883 4.340 0.010 0.000 0.264 328 R C 0.017 176.320 176.300 0.004 0.000 1.267 328 R CA 0.459 56.553 56.100 -0.011 0.000 1.213 328 R CB 0.305 30.597 30.300 -0.014 0.000 1.256 328 R HN 0.277 nan 8.270 nan 0.000 0.556 329 V N -0.003 119.917 119.914 0.010 0.000 3.159 329 V HA 0.396 4.522 4.120 0.010 0.000 0.308 329 V C -1.364 174.793 176.094 0.104 0.000 1.190 329 V CA -0.747 61.585 62.300 0.052 0.000 1.037 329 V CB 2.523 34.350 31.823 0.007 0.000 1.060 329 V HN 0.408 nan 8.190 nan 0.000 0.437 330 E N 2.750 123.056 120.200 0.177 0.000 2.433 330 E HA 0.498 4.853 4.350 0.010 0.000 0.278 330 E C -1.258 175.468 176.600 0.209 0.000 0.976 330 E CA -1.113 55.392 56.400 0.175 0.000 0.793 330 E CB 1.920 31.673 29.700 0.088 0.000 1.311 330 E HN 0.530 nan 8.360 nan 0.000 0.460 331 R N 1.811 122.370 120.500 0.098 0.000 2.242 331 R HA 0.236 4.582 4.340 0.010 0.000 0.334 331 R C 0.219 176.460 176.300 -0.097 0.000 1.071 331 R CA -0.259 55.779 56.100 -0.103 0.000 0.922 331 R CB 0.807 31.011 30.300 -0.161 0.000 1.023 331 R HN 0.464 nan 8.270 nan 0.000 0.458 332 V N 0.000 119.838 119.914 -0.126 0.000 2.409 332 V HA 0.000 4.126 4.120 0.010 0.000 0.244 332 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 332 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 332 V HN 0.000 nan 8.190 nan 0.000 0.556