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_A DATA FIRST_RESID 9 DATA SEQUENCE KHLEACLEGE VAYQKTTTGL EGFRLRYQAL AGLALSEVDL TTPFLGKTLK DATA SEQUENCE APFLIGAMTX XXXXXERINL ALAEAAEALG VGMMLGSGRI LLERPEALRS DATA SEQUENCE FRVRKVAPKA 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 0.000 176.660 176.600 0.101 0.000 0.988 9 K CA 0.000 56.311 56.287 0.041 0.000 0.838 9 K CB 0.000 32.528 32.500 0.046 0.000 1.064 10 H N 1.747 120.885 119.070 0.112 0.000 2.387 10 H HA -0.046 4.510 4.556 0.001 0.000 0.299 10 H C 1.649 177.029 175.328 0.088 0.000 1.099 10 H CA 1.671 57.797 56.048 0.129 0.000 1.315 10 H CB -0.207 29.698 29.762 0.238 0.000 1.380 10 H HN 0.267 nan 8.280 nan 0.000 0.513 11 L N 0.811 122.165 121.223 0.218 0.000 2.252 11 L HA -0.321 4.019 4.340 0.001 0.000 0.246 11 L C 2.366 179.274 176.870 0.064 0.000 1.123 11 L CA 2.769 57.682 54.840 0.122 0.000 0.844 11 L CB -0.628 41.485 42.059 0.090 0.000 0.970 11 L HN 0.441 nan 8.230 nan 0.000 0.440 12 E N 0.114 120.355 120.200 0.067 0.000 2.502 12 E HA -0.030 4.320 4.350 0.001 0.000 0.194 12 E C 1.603 178.215 176.600 0.019 0.000 1.062 12 E CA 0.786 57.208 56.400 0.036 0.000 0.867 12 E CB -0.043 29.692 29.700 0.059 0.000 0.888 12 E HN 0.482 nan 8.360 nan 0.000 0.510 13 A N 1.458 124.301 122.820 0.038 0.000 1.837 13 A HA -0.232 4.089 4.320 0.001 0.000 0.216 13 A C 2.459 179.867 177.584 -0.294 0.000 1.210 13 A CA 1.866 53.804 52.037 -0.165 0.000 0.632 13 A CB -1.262 17.675 19.000 -0.105 0.000 0.843 13 A HN 0.524 nan 8.150 nan 0.000 0.448 14 C N -0.352 118.814 119.300 -0.223 0.000 2.422 14 C HA 0.013 4.473 4.460 0.001 0.000 0.286 14 C C 2.422 177.313 174.990 -0.166 0.000 1.412 14 C CA 0.454 59.337 59.018 -0.224 0.000 1.786 14 C CB -1.482 26.173 27.740 -0.141 0.000 1.835 14 C HN 0.519 nan 8.230 nan 0.000 0.533 15 L N 0.623 121.776 121.223 -0.117 0.000 2.102 15 L HA 0.041 4.381 4.340 0.001 0.000 0.202 15 L C 2.136 178.940 176.870 -0.111 0.000 1.076 15 L CA 1.987 56.776 54.840 -0.086 0.000 0.761 15 L CB -0.997 41.042 42.059 -0.032 0.000 0.921 15 L HN 0.348 nan 8.230 nan 0.000 0.444 16 E N -1.775 118.345 120.200 -0.135 0.000 2.572 16 E HA 0.199 4.550 4.350 0.001 0.000 0.220 16 E C 0.762 177.191 176.600 -0.285 0.000 0.945 16 E CA -0.066 56.270 56.400 -0.107 0.000 1.070 16 E CB 0.833 30.554 29.700 0.035 0.000 1.090 16 E HN 0.305 nan 8.360 nan 0.000 0.506 17 G N 0.718 109.104 108.800 -0.690 0.000 2.477 17 G HA2 0.237 4.198 3.960 0.001 0.000 0.304 17 G HA3 0.237 4.198 3.960 0.001 0.000 0.304 17 G C -0.488 173.721 174.900 -1.151 0.000 1.175 17 G CA -0.463 43.585 45.100 -1.753 0.000 0.907 17 G HN -0.045 nan 8.290 nan 0.000 0.509 18 E N 0.134 119.559 120.200 -1.293 0.000 1.964 18 E HA 0.229 4.580 4.350 0.001 0.000 0.264 18 E C 1.229 177.543 176.600 -0.477 0.000 1.120 18 E CA -0.287 55.784 56.400 -0.547 0.000 1.061 18 E CB 0.603 30.170 29.700 -0.221 0.000 1.190 18 E HN 0.330 nan 8.360 nan 0.000 0.459 19 V N -0.536 119.075 119.914 -0.506 0.000 3.647 19 V HA 0.400 4.520 4.120 0.001 0.000 0.279 19 V C 0.875 176.772 176.094 -0.328 0.000 1.314 19 V CA -0.235 61.808 62.300 -0.428 0.000 1.125 19 V CB -0.095 31.406 31.823 -0.537 0.000 0.907 19 V HN 0.350 nan 8.190 nan 0.000 0.434 20 A N -0.376 122.316 122.820 -0.213 0.000 2.388 20 A HA 0.576 4.896 4.320 0.001 0.000 0.257 20 A C -0.292 177.260 177.584 -0.054 0.000 1.095 20 A CA -0.442 51.550 52.037 -0.074 0.000 0.791 20 A CB -0.219 18.781 19.000 0.001 0.000 1.029 20 A HN 0.417 nan 8.150 nan 0.000 0.489 21 Y N 0.859 121.125 120.300 -0.055 0.000 2.904 21 Y HA -0.089 4.461 4.550 0.000 0.000 0.336 21 Y C 1.726 177.615 175.900 -0.018 0.000 1.263 21 Y CA 1.086 59.161 58.100 -0.043 0.000 1.547 21 Y CB 0.581 39.010 38.460 -0.051 0.000 1.272 21 Y HN 0.695 nan 8.280 nan 0.000 0.596 22 Q N 2.232 122.108 119.800 0.128 0.000 2.396 22 Q HA 0.032 4.372 4.340 0.001 0.000 0.209 22 Q C 0.761 176.817 176.000 0.093 0.000 0.906 22 Q CA 0.827 56.682 55.803 0.085 0.000 0.927 22 Q CB 0.591 29.360 28.738 0.052 0.000 1.069 22 Q HN 0.711 nan 8.270 nan 0.000 0.523 23 K N -0.373 120.103 120.400 0.127 0.000 2.770 23 K HA 0.084 4.404 4.320 0.001 0.000 0.195 23 K C 1.023 177.666 176.600 0.072 0.000 1.515 23 K CA 0.552 56.890 56.287 0.085 0.000 1.199 23 K CB 0.294 32.839 32.500 0.075 0.000 1.681 23 K HN 0.183 nan 8.250 nan 0.000 0.586 24 T N 1.934 116.553 114.554 0.108 0.000 2.899 24 T HA 0.335 4.685 4.350 0.001 0.000 0.295 24 T C 0.254 174.896 174.700 -0.097 0.000 1.033 24 T CA -0.050 62.039 62.100 -0.018 0.000 1.084 24 T CB 1.255 70.070 68.868 -0.089 0.000 0.979 24 T HN 0.232 nan 8.240 nan 0.000 0.532 25 T N -0.691 113.789 114.554 -0.124 0.000 2.907 25 T HA 0.396 4.746 4.350 0.001 0.000 0.292 25 T C 1.534 176.137 174.700 -0.162 0.000 1.043 25 T CA -0.000 62.023 62.100 -0.128 0.000 1.003 25 T CB 1.179 70.009 68.868 -0.063 0.000 1.084 25 T HN 0.984 nan 8.240 nan 0.000 0.483 26 T N 0.909 115.362 114.554 -0.169 0.000 2.731 26 T HA -0.207 4.143 4.350 0.001 0.000 0.259 26 T C 1.914 176.581 174.700 -0.055 0.000 1.054 26 T CA 3.290 65.313 62.100 -0.129 0.000 1.158 26 T CB -1.458 67.337 68.868 -0.121 0.000 0.847 26 T HN 2.399 nan 8.240 nan 0.000 0.470 27 G N 0.135 108.917 108.800 -0.030 0.000 2.232 27 G HA2 -0.198 3.762 3.960 0.001 0.000 0.226 27 G HA3 -0.198 3.762 3.960 0.001 0.000 0.226 27 G C 0.956 175.907 174.900 0.085 0.000 0.996 27 G CA 0.434 45.543 45.100 0.015 0.000 0.626 27 G HN 0.619 nan 8.290 nan 0.000 0.509 28 L N 1.679 122.966 121.223 0.107 0.000 2.376 28 L HA 0.056 4.397 4.340 0.001 0.000 0.219 28 L C 2.752 179.701 176.870 0.132 0.000 1.133 28 L CA 1.493 56.453 54.840 0.201 0.000 0.816 28 L CB -0.287 41.833 42.059 0.100 0.000 0.933 28 L HN 0.543 nan 8.230 nan 0.000 0.449 29 E N 0.807 121.025 120.200 0.030 0.000 2.418 29 E HA -0.117 4.233 4.350 0.001 0.000 0.197 29 E C 1.756 178.303 176.600 -0.088 0.000 1.026 29 E CA 1.138 57.529 56.400 -0.015 0.000 0.862 29 E CB -0.271 29.415 29.700 -0.024 0.000 0.799 29 E HN 0.336 nan 8.360 nan 0.000 0.518 30 G N -0.040 108.646 108.800 -0.190 0.000 2.650 30 G HA2 0.028 3.988 3.960 0.001 0.000 0.214 30 G HA3 0.028 3.988 3.960 0.001 0.000 0.214 30 G C 0.093 174.606 174.900 -0.644 0.000 1.136 30 G CA -0.186 44.625 45.100 -0.481 0.000 0.789 30 G HN 0.149 nan 8.290 nan 0.000 0.536 31 F N -0.284 119.656 119.950 -0.017 0.000 2.480 31 F HA 0.577 5.104 4.527 0.001 0.000 0.329 31 F C 0.484 176.278 175.800 -0.010 0.000 1.091 31 F CA -1.129 56.864 58.000 -0.013 0.000 0.972 31 F CB 1.974 40.965 39.000 -0.014 0.000 1.150 31 F HN -0.270 nan 8.300 nan 0.000 0.467 32 R N 3.830 124.445 120.500 0.191 0.000 2.437 32 R HA 0.454 4.794 4.340 0.001 0.000 0.310 32 R C -1.125 175.240 176.300 0.109 0.000 0.955 32 R CA -0.804 55.361 56.100 0.108 0.000 0.851 32 R CB 1.358 31.693 30.300 0.058 0.000 1.161 32 R HN 0.747 nan 8.270 nan 0.000 0.446 33 L N 5.511 126.784 121.223 0.084 0.000 2.562 33 L HA 0.112 4.452 4.340 0.001 0.000 0.271 33 L C 0.723 177.640 176.870 0.078 0.000 1.167 33 L CA 0.459 55.341 54.840 0.070 0.000 0.917 33 L CB 0.264 42.360 42.059 0.062 0.000 1.187 33 L HN 0.396 nan 8.230 nan 0.000 0.482 34 R N 4.433 124.967 120.500 0.055 0.000 2.612 34 R HA 0.048 4.388 4.340 0.001 0.000 0.273 34 R C -0.555 175.768 176.300 0.040 0.000 1.376 34 R CA -0.560 55.569 56.100 0.048 0.000 1.171 34 R CB -0.200 30.110 30.300 0.017 0.000 1.151 34 R HN 0.370 nan 8.270 nan 0.000 0.560 35 Y N 2.831 123.112 120.300 -0.033 0.000 2.721 35 Y HA -0.146 4.404 4.550 0.000 0.000 0.329 35 Y C -0.044 175.816 175.900 -0.066 0.000 1.211 35 Y CA 0.492 58.560 58.100 -0.052 0.000 1.512 35 Y CB 0.582 39.017 38.460 -0.041 0.000 1.249 35 Y HN 0.335 nan 8.280 nan 0.000 0.549 36 Q N 6.581 125.865 119.800 -0.860 0.000 2.721 36 Q HA 0.360 4.701 4.340 0.001 0.000 0.257 36 Q C 0.941 176.435 176.000 -0.843 0.000 1.070 36 Q CA 0.257 55.644 55.803 -0.693 0.000 0.910 36 Q CB 1.132 29.639 28.738 -0.385 0.000 1.163 36 Q HN 0.956 nan 8.270 nan 0.000 0.501 37 A N 1.672 123.957 122.820 -0.892 0.000 1.986 37 A HA -0.111 4.209 4.320 0.001 0.000 0.220 37 A C 1.242 178.666 177.584 -0.266 0.000 1.171 37 A CA 1.265 53.024 52.037 -0.463 0.000 0.640 37 A CB 0.052 18.960 19.000 -0.154 0.000 0.811 37 A HN 0.574 nan 8.150 nan 0.000 0.451 38 L N -1.015 120.065 121.223 -0.238 0.000 3.062 38 L HA 0.270 4.611 4.340 0.001 0.000 0.255 38 L C 1.855 178.630 176.870 -0.159 0.000 1.274 38 L CA 0.144 54.892 54.840 -0.153 0.000 1.047 38 L CB 0.349 42.348 42.059 -0.100 0.000 1.402 38 L HN 0.347 nan 8.230 nan 0.000 0.550 39 A N -0.179 122.508 122.820 -0.223 0.000 2.121 39 A HA 0.109 4.430 4.320 0.001 0.000 0.218 39 A C 1.709 179.217 177.584 -0.127 0.000 1.154 39 A CA 0.793 52.718 52.037 -0.186 0.000 0.679 39 A CB -0.472 18.380 19.000 -0.246 0.000 0.795 39 A HN 0.565 nan 8.150 nan 0.000 0.458 40 G N -0.750 107.980 108.800 -0.117 0.000 2.372 40 G HA2 -0.010 3.950 3.960 0.001 0.000 0.297 40 G HA3 -0.010 3.950 3.960 0.001 0.000 0.297 40 G C -0.161 174.728 174.900 -0.019 0.000 1.005 40 G CA 0.730 45.799 45.100 -0.051 0.000 1.173 40 G HN 1.594 nan 8.290 nan 0.000 0.511 41 L N -2.837 118.379 121.223 -0.012 0.000 2.194 41 L HA 1.094 5.434 4.340 0.001 0.000 0.248 41 L C -0.075 176.968 176.870 0.288 0.000 1.071 41 L CA -1.472 53.415 54.840 0.080 0.000 0.901 41 L CB 1.204 43.282 42.059 0.033 0.000 1.497 41 L HN 1.197 nan 8.230 nan 0.000 0.442 42 A N 0.254 123.256 122.820 0.304 0.000 2.343 42 A HA 0.645 4.965 4.320 0.001 0.000 0.308 42 A C 0.502 178.143 177.584 0.096 0.000 1.092 42 A CA -0.349 51.844 52.037 0.260 0.000 0.751 42 A CB 0.838 19.894 19.000 0.093 0.000 1.203 42 A HN 1.036 nan 8.150 nan 0.000 0.452 43 L N 3.724 124.679 121.223 -0.446 0.000 1.957 43 L HA -0.305 4.035 4.340 0.001 0.000 0.228 43 L C 2.256 179.008 176.870 -0.198 0.000 1.086 43 L CA 3.392 57.819 54.840 -0.688 0.000 0.796 43 L CB -0.962 40.525 42.059 -0.954 0.000 0.900 43 L HN 1.025 nan 8.230 nan 0.000 0.439 44 S N -0.518 115.078 115.700 -0.173 0.000 2.830 44 S HA -0.458 4.013 4.470 0.001 0.000 0.390 44 S C 1.422 176.012 174.600 -0.018 0.000 1.406 44 S CA 2.343 60.499 58.200 -0.074 0.000 1.397 44 S CB -1.534 61.629 63.200 -0.061 0.000 1.403 44 S HN 0.894 nan 8.310 nan 0.000 0.467 45 E N 1.299 121.512 120.200 0.022 0.000 2.481 45 E HA 0.331 4.682 4.350 0.001 0.000 0.198 45 E C 0.457 177.092 176.600 0.060 0.000 1.027 45 E CA 0.338 56.763 56.400 0.041 0.000 0.900 45 E CB 0.165 29.895 29.700 0.049 0.000 0.993 45 E HN 0.583 nan 8.360 nan 0.000 0.482 46 V N 0.944 120.905 119.914 0.077 0.000 2.415 46 V HA 0.169 4.289 4.120 0.001 0.000 0.267 46 V C -0.485 175.638 176.094 0.048 0.000 1.042 46 V CA -0.264 62.085 62.300 0.082 0.000 1.000 46 V CB 1.023 32.926 31.823 0.132 0.000 1.015 46 V HN 0.100 nan 8.190 nan 0.000 0.478 47 D N 5.569 125.995 120.400 0.044 0.000 2.473 47 D HA 0.272 4.913 4.640 0.001 0.000 0.226 47 D C 1.065 177.389 176.300 0.040 0.000 1.089 47 D CA -0.353 53.668 54.000 0.035 0.000 0.883 47 D CB 1.487 42.307 40.800 0.033 0.000 1.029 47 D HN 0.734 nan 8.370 nan 0.000 0.517 48 L N 2.348 123.595 121.223 0.040 0.000 2.642 48 L HA -0.047 4.294 4.340 0.001 0.000 0.236 48 L C 0.898 177.800 176.870 0.053 0.000 1.169 48 L CA 0.627 55.497 54.840 0.051 0.000 0.851 48 L CB -0.732 41.361 42.059 0.056 0.000 0.968 48 L HN 0.216 nan 8.230 nan 0.000 0.453 49 T N 1.320 115.901 114.554 0.046 0.000 2.799 49 T HA 0.241 4.591 4.350 0.001 0.000 0.296 49 T C 0.518 175.250 174.700 0.054 0.000 0.947 49 T CA 0.063 62.192 62.100 0.049 0.000 1.141 49 T CB 0.404 69.297 68.868 0.042 0.000 0.891 49 T HN 0.298 nan 8.240 nan 0.000 0.533 50 T N 2.452 117.045 114.554 0.065 0.000 3.170 50 T HA 0.451 4.801 4.350 0.001 0.000 0.315 50 T C -3.112 171.652 174.700 0.105 0.000 0.967 50 T CA -1.720 60.423 62.100 0.071 0.000 1.024 50 T CB 1.948 70.846 68.868 0.049 0.000 1.018 50 T HN 0.240 nan 8.240 nan 0.000 0.449 51 P HA 0.614 nan 4.420 nan 0.000 0.277 51 P C -1.168 176.284 177.300 0.253 0.000 1.240 51 P CA -0.422 62.763 63.100 0.142 0.000 0.798 51 P CB 0.806 32.565 31.700 0.098 0.000 0.979 52 F N 2.999 122.964 119.950 0.025 0.000 2.652 52 F HA 0.191 4.719 4.527 0.000 0.000 0.320 52 F C -0.010 175.802 175.800 0.019 0.000 1.115 52 F CA -0.858 57.155 58.000 0.022 0.000 1.053 52 F CB 0.653 39.666 39.000 0.022 0.000 1.297 52 F HN 0.219 nan 8.300 nan 0.000 0.471 53 L N 6.339 127.163 121.223 -0.666 0.000 3.829 53 L HA -0.307 4.033 4.340 0.001 0.000 0.440 53 L C 1.175 177.896 176.870 -0.248 0.000 1.192 53 L CA 1.258 55.759 54.840 -0.566 0.000 0.848 53 L CB -1.782 39.795 42.059 -0.803 0.000 1.744 53 L HN 1.391 nan 8.230 nan 0.000 0.920 54 G N -1.096 107.630 108.800 -0.123 0.000 2.336 54 G HA2 -0.334 3.627 3.960 0.001 0.000 0.233 54 G HA3 -0.334 3.627 3.960 0.001 0.000 0.233 54 G C 0.320 175.209 174.900 -0.017 0.000 1.053 54 G CA 0.656 45.724 45.100 -0.053 0.000 0.625 54 G HN 0.435 nan 8.290 nan 0.000 0.511 55 K N 0.821 121.215 120.400 -0.011 0.000 2.123 55 K HA 0.617 4.938 4.320 0.001 0.000 0.248 55 K C -0.477 176.157 176.600 0.058 0.000 0.969 55 K CA -0.132 56.168 56.287 0.021 0.000 0.882 55 K CB 0.992 33.504 32.500 0.021 0.000 1.080 55 K HN 0.046 nan 8.250 nan 0.000 0.441 56 T N 3.617 118.208 114.554 0.061 0.000 2.747 56 T HA 0.267 4.618 4.350 0.001 0.000 0.301 56 T C 0.086 174.837 174.700 0.085 0.000 0.952 56 T CA -0.503 61.644 62.100 0.077 0.000 0.983 56 T CB -0.100 68.801 68.868 0.056 0.000 0.930 56 T HN 0.327 nan 8.240 nan 0.000 0.494 57 L N 3.056 124.347 121.223 0.113 0.000 2.467 57 L HA 0.253 4.593 4.340 0.001 0.000 0.270 57 L C 1.841 178.760 176.870 0.081 0.000 1.205 57 L CA -0.365 54.539 54.840 0.106 0.000 0.828 57 L CB 0.532 42.669 42.059 0.129 0.000 1.101 57 L HN 0.560 nan 8.230 nan 0.000 0.479 58 K N 1.188 121.631 120.400 0.072 0.000 2.365 58 K HA 0.183 4.503 4.320 0.001 0.000 0.197 58 K C 0.162 176.797 176.600 0.058 0.000 1.042 58 K CA 0.381 56.701 56.287 0.056 0.000 0.987 58 K CB 0.405 32.931 32.500 0.042 0.000 0.779 58 K HN 0.739 nan 8.250 nan 0.000 0.484 59 A N 1.072 123.940 122.820 0.079 0.000 2.609 59 A HA 0.375 4.695 4.320 0.001 0.000 0.291 59 A C -2.731 174.927 177.584 0.123 0.000 1.096 59 A CA -1.122 50.971 52.037 0.094 0.000 0.684 59 A CB 1.340 20.393 19.000 0.090 0.000 1.282 59 A HN -0.176 nan 8.150 nan 0.000 0.412 60 P HA 0.267 nan 4.420 nan 0.000 0.225 60 P C -1.027 176.348 177.300 0.125 0.000 1.768 60 P CA 0.475 63.614 63.100 0.066 0.000 0.943 60 P CB -0.762 30.964 31.700 0.044 0.000 1.936 61 F N 1.558 121.483 119.950 -0.042 0.000 2.495 61 F HA 0.505 5.033 4.527 0.001 0.000 0.327 61 F C -0.677 175.080 175.800 -0.072 0.000 1.103 61 F CA -1.171 56.793 58.000 -0.060 0.000 0.949 61 F CB 1.493 40.467 39.000 -0.043 0.000 1.142 61 F HN -0.152 nan 8.300 nan 0.000 0.457 62 L N 6.461 127.325 121.223 -0.598 0.000 2.386 62 L HA 0.533 4.873 4.340 0.001 0.000 0.271 62 L C -0.587 175.927 176.870 -0.593 0.000 0.993 62 L CA -0.817 53.803 54.840 -0.367 0.000 0.819 62 L CB 2.086 44.024 42.059 -0.202 0.000 1.294 62 L HN 0.480 nan 8.230 nan 0.000 0.414 63 I N 1.540 121.970 120.570 -0.232 0.000 2.575 63 I HA 0.254 4.425 4.170 0.001 0.000 0.285 63 I C 1.061 177.058 176.117 -0.200 0.000 1.085 63 I CA 0.288 61.488 61.300 -0.166 0.000 1.403 63 I CB 1.183 39.167 38.000 -0.026 0.000 1.409 63 I HN 0.725 nan 8.210 nan 0.000 0.557 64 G N 4.030 112.708 108.800 -0.204 0.000 2.537 64 G HA2 0.526 4.486 3.960 0.001 0.000 0.273 64 G HA3 0.526 4.486 3.960 0.001 0.000 0.273 64 G C -0.316 174.505 174.900 -0.132 0.000 1.189 64 G CA -0.602 44.399 45.100 -0.165 0.000 0.881 64 G HN 0.830 nan 8.290 nan 0.000 0.535 65 A N 0.789 123.532 122.820 -0.127 0.000 2.524 65 A HA 0.548 4.868 4.320 0.001 0.000 0.250 65 A C 0.313 177.814 177.584 -0.138 0.000 1.078 65 A CA 0.555 52.504 52.037 -0.147 0.000 0.761 65 A CB -0.133 18.774 19.000 -0.155 0.000 1.012 65 A HN 0.627 nan 8.150 nan 0.000 0.500 66 M N 1.499 121.014 119.600 -0.141 0.000 2.618 66 M HA 0.614 5.094 4.480 0.001 0.000 0.281 66 M C -0.393 175.860 176.300 -0.079 0.000 1.267 66 M CA -0.251 55.001 55.300 -0.081 0.000 0.845 66 M CB 3.013 35.582 32.600 -0.051 0.000 1.732 66 M HN 0.924 nan 8.290 nan 0.000 0.461 75 R N 0.979 121.523 120.500 0.073 0.000 2.310 75 R HA 0.372 4.712 4.340 0.001 0.000 0.199 75 R C 2.516 178.834 176.300 0.030 0.000 0.891 75 R CA 0.840 56.967 56.100 0.044 0.000 1.060 75 R CB -1.382 28.937 30.300 0.031 0.000 1.188 75 R HN 0.151 nan 8.270 nan 0.000 0.607 76 I N 1.009 121.596 120.570 0.028 0.000 2.087 76 I HA -0.277 3.893 4.170 0.001 0.000 0.240 76 I C 1.472 177.587 176.117 -0.003 0.000 1.054 76 I CA 1.868 63.173 61.300 0.008 0.000 1.311 76 I CB -0.772 37.230 38.000 0.004 0.000 1.024 76 I HN 0.207 nan 8.210 nan 0.000 0.402 77 N N 0.265 118.967 118.700 0.002 0.000 2.247 77 N HA -0.185 4.556 4.740 0.001 0.000 0.189 77 N C 1.879 177.383 175.510 -0.011 0.000 1.009 77 N CA 1.697 54.729 53.050 -0.030 0.000 0.872 77 N CB -0.233 38.224 38.487 -0.050 0.000 0.980 77 N HN 0.465 nan 8.380 nan 0.000 0.436 78 L N 0.282 121.512 121.223 0.013 0.000 2.209 78 L HA 0.018 4.359 4.340 0.001 0.000 0.207 78 L C 2.457 179.330 176.870 0.006 0.000 1.094 78 L CA 0.254 55.102 54.840 0.014 0.000 0.790 78 L CB -0.264 41.809 42.059 0.024 0.000 0.932 78 L HN 0.076 nan 8.230 nan 0.000 0.447 79 A N 0.867 123.689 122.820 0.003 0.000 1.849 79 A HA -0.240 4.080 4.320 0.001 0.000 0.217 79 A C 2.175 179.756 177.584 -0.004 0.000 1.202 79 A CA 2.013 54.050 52.037 0.000 0.000 0.629 79 A CB -0.996 18.001 19.000 -0.005 0.000 0.834 79 A HN 0.327 nan 8.150 nan 0.000 0.447 80 L N -0.747 120.466 121.223 -0.017 0.000 1.970 80 L HA -0.198 4.143 4.340 0.001 0.000 0.212 80 L C 3.090 179.956 176.870 -0.007 0.000 1.071 80 L CA 1.429 56.258 54.840 -0.018 0.000 0.751 80 L CB -1.023 41.011 42.059 -0.041 0.000 0.889 80 L HN 0.432 nan 8.230 nan 0.000 0.432 81 A N -0.070 122.740 122.820 -0.016 0.000 1.896 81 A HA -0.347 3.974 4.320 0.001 0.000 0.220 81 A C 2.288 179.874 177.584 0.004 0.000 1.206 81 A CA 2.460 54.491 52.037 -0.010 0.000 0.647 81 A CB -0.830 18.162 19.000 -0.013 0.000 0.828 81 A HN 0.537 nan 8.150 nan 0.000 0.455 82 E N -0.680 119.524 120.200 0.006 0.000 2.038 82 E HA -0.143 4.207 4.350 0.001 0.000 0.195 82 E C 2.303 178.913 176.600 0.016 0.000 1.000 82 E CA 1.136 57.542 56.400 0.011 0.000 0.803 82 E CB -0.307 29.400 29.700 0.011 0.000 0.750 82 E HN 0.582 nan 8.360 nan 0.000 0.448 83 A N 1.407 124.238 122.820 0.017 0.000 1.884 83 A HA -0.275 4.045 4.320 0.001 0.000 0.219 83 A C 2.386 179.990 177.584 0.032 0.000 1.197 83 A CA 2.418 54.470 52.037 0.025 0.000 0.637 83 A CB -1.235 17.782 19.000 0.028 0.000 0.827 83 A HN 0.443 nan 8.150 nan 0.000 0.450 84 A N -0.395 122.447 122.820 0.036 0.000 1.870 84 A HA -0.322 3.998 4.320 0.001 0.000 0.219 84 A C 1.904 179.511 177.584 0.039 0.000 1.286 84 A CA 2.172 54.238 52.037 0.048 0.000 0.682 84 A CB -1.020 18.002 19.000 0.037 0.000 0.844 84 A HN 0.591 nan 8.150 nan 0.000 0.460 85 E N -0.709 119.508 120.200 0.027 0.000 2.086 85 E HA -0.298 4.053 4.350 0.001 0.000 0.205 85 E C 2.364 178.978 176.600 0.023 0.000 1.027 85 E CA 1.583 57.997 56.400 0.024 0.000 0.830 85 E CB -0.587 29.123 29.700 0.017 0.000 0.751 85 E HN 0.643 nan 8.360 nan 0.000 0.456 86 A N 0.533 123.365 122.820 0.021 0.000 1.978 86 A HA -0.153 4.167 4.320 0.001 0.000 0.220 86 A C 2.072 179.666 177.584 0.017 0.000 1.170 86 A CA 1.170 53.217 52.037 0.017 0.000 0.636 86 A CB -0.163 18.847 19.000 0.015 0.000 0.810 86 A HN 0.141 nan 8.150 nan 0.000 0.448 87 L N -2.284 118.952 121.223 0.022 0.000 2.515 87 L HA 0.318 4.658 4.340 0.001 0.000 0.223 87 L C 1.582 178.469 176.870 0.027 0.000 1.079 87 L CA 1.317 56.167 54.840 0.017 0.000 0.857 87 L CB -0.320 41.744 42.059 0.009 0.000 1.050 87 L HN 0.715 nan 8.230 nan 0.000 0.476 88 G N 0.112 108.936 108.800 0.041 0.000 2.142 88 G HA2 -0.173 3.787 3.960 0.001 0.000 0.225 88 G HA3 -0.173 3.787 3.960 0.001 0.000 0.225 88 G C 0.221 175.169 174.900 0.080 0.000 1.015 88 G CA 0.332 45.464 45.100 0.052 0.000 0.716 88 G HN 0.456 nan 8.290 nan 0.000 0.508 89 V N -1.712 118.260 119.914 0.098 0.000 2.975 89 V HA 1.013 5.133 4.120 0.001 0.000 0.318 89 V C 1.061 177.235 176.094 0.134 0.000 1.077 89 V CA -0.137 62.257 62.300 0.157 0.000 1.000 89 V CB 1.627 33.597 31.823 0.244 0.000 1.066 89 V HN 1.202 nan 8.190 nan 0.000 0.452 90 G N 1.478 110.360 108.800 0.136 0.000 2.580 90 G HA2 0.599 4.560 3.960 0.001 0.000 0.278 90 G HA3 0.599 4.560 3.960 0.001 0.000 0.278 90 G C -0.625 174.308 174.900 0.054 0.000 1.212 90 G CA -0.423 44.740 45.100 0.105 0.000 0.939 90 G HN 1.435 nan 8.290 nan 0.000 0.513 91 M N 0.287 119.900 119.600 0.021 0.000 2.307 91 M HA 0.375 4.856 4.480 0.001 0.000 0.279 91 M C -1.229 175.037 176.300 -0.056 0.000 1.080 91 M CA -0.606 54.677 55.300 -0.029 0.000 0.964 91 M CB 1.678 34.261 32.600 -0.029 0.000 1.825 91 M HN 0.381 nan 8.290 nan 0.000 0.489 92 M N 4.893 124.442 119.600 -0.084 0.000 2.162 92 M HA 0.324 4.804 4.480 0.001 0.000 0.356 92 M C -0.591 175.612 176.300 -0.162 0.000 1.303 92 M CA -0.623 54.609 55.300 -0.113 0.000 1.116 92 M CB 0.580 33.113 32.600 -0.111 0.000 1.632 92 M HN 0.565 nan 8.290 nan 0.000 0.469 93 L N 2.232 123.334 121.223 -0.202 0.000 2.453 93 L HA 0.406 4.746 4.340 0.001 0.000 0.261 93 L C 1.152 177.817 176.870 -0.342 0.000 1.179 93 L CA 0.502 55.150 54.840 -0.320 0.000 0.813 93 L CB 0.456 42.326 42.059 -0.315 0.000 1.110 93 L HN 0.837 nan 8.230 nan 0.000 0.466 94 G N 0.545 109.043 108.800 -0.504 0.000 2.553 94 G HA2 0.116 4.076 3.960 0.001 0.000 0.278 94 G HA3 0.116 4.076 3.960 0.001 0.000 0.278 94 G C -0.184 174.565 174.900 -0.252 0.000 1.349 94 G CA -0.418 44.466 45.100 -0.360 0.000 1.037 94 G HN 0.559 nan 8.290 nan 0.000 0.508 95 S N -0.714 114.942 115.700 -0.073 0.000 2.555 95 S HA 0.218 4.688 4.470 0.001 0.000 0.293 95 S C 1.723 176.413 174.600 0.150 0.000 1.248 95 S CA 0.273 58.508 58.200 0.058 0.000 1.096 95 S CB 0.156 63.428 63.200 0.119 0.000 0.881 95 S HN 0.889 nan 8.310 nan 0.000 0.498 96 G N 5.182 114.031 108.800 0.082 0.000 2.615 96 G HA2 -0.157 3.804 3.960 0.001 0.000 0.213 96 G HA3 -0.157 3.804 3.960 0.001 0.000 0.213 96 G C 1.487 176.412 174.900 0.042 0.000 1.135 96 G CA 0.007 45.168 45.100 0.102 0.000 0.772 96 G HN 0.681 nan 8.290 nan 0.000 0.542 97 R N 0.089 120.622 120.500 0.055 0.000 2.562 97 R HA -0.320 4.020 4.340 0.001 0.000 0.226 97 R C 2.364 178.655 176.300 -0.015 0.000 0.907 97 R CA 2.356 58.479 56.100 0.037 0.000 0.366 97 R CB -1.396 28.956 30.300 0.088 0.000 0.654 97 R HN 0.415 nan 8.270 nan 0.000 0.255 98 I N 0.736 121.304 120.570 -0.003 0.000 2.068 98 I HA -0.316 3.855 4.170 0.001 0.000 0.238 98 I C 2.632 178.707 176.117 -0.069 0.000 1.046 98 I CA 1.689 62.964 61.300 -0.042 0.000 1.306 98 I CB -1.021 36.929 38.000 -0.084 0.000 1.023 98 I HN 0.329 nan 8.210 nan 0.000 0.399 99 L N 1.123 122.292 121.223 -0.091 0.000 2.040 99 L HA -0.246 4.094 4.340 0.001 0.000 0.228 99 L C 2.046 178.861 176.870 -0.091 0.000 1.092 99 L CA 2.326 57.108 54.840 -0.097 0.000 0.805 99 L CB -0.921 41.101 42.059 -0.063 0.000 0.905 99 L HN 0.490 nan 8.230 nan 0.000 0.443 100 L N -0.794 120.345 121.223 -0.139 0.000 2.610 100 L HA 0.163 4.503 4.340 0.001 0.000 0.232 100 L C 1.039 177.846 176.870 -0.104 0.000 1.149 100 L CA 1.132 55.860 54.840 -0.187 0.000 0.872 100 L CB -1.683 40.153 42.059 -0.373 0.000 0.992 100 L HN 0.680 nan 8.230 nan 0.000 0.447 101 E N -0.042 120.138 120.200 -0.033 0.000 3.083 101 E HA 0.128 4.478 4.350 0.001 0.000 0.168 101 E C -0.022 176.595 176.600 0.028 0.000 0.934 101 E CA 0.018 56.458 56.400 0.068 0.000 1.361 101 E CB -0.248 29.577 29.700 0.208 0.000 1.032 101 E HN 0.415 nan 8.360 nan 0.000 0.447 102 R N 1.069 121.561 120.500 -0.013 0.000 2.701 102 R HA 0.330 4.670 4.340 0.001 0.000 0.281 102 R C -1.868 174.407 176.300 -0.042 0.000 1.367 102 R CA -0.307 55.777 56.100 -0.026 0.000 1.510 102 R CB 0.535 30.811 30.300 -0.040 0.000 1.306 102 R HN 0.077 nan 8.270 nan 0.000 0.682 103 P HA -0.335 nan 4.420 nan 0.000 0.229 103 P C 0.543 177.815 177.300 -0.047 0.000 1.152 103 P CA 2.516 65.599 63.100 -0.028 0.000 0.915 103 P CB 0.055 31.747 31.700 -0.013 0.000 0.784 104 E N -2.700 117.468 120.200 -0.053 0.000 3.287 104 E HA -0.173 4.177 4.350 0.001 0.000 0.405 104 E C 0.393 176.953 176.600 -0.067 0.000 1.541 104 E CA 1.859 58.216 56.400 -0.073 0.000 1.405 104 E CB -1.805 27.827 29.700 -0.113 0.000 1.576 104 E HN 0.912 nan 8.360 nan 0.000 0.474 105 A N -0.371 122.398 122.820 -0.085 0.000 2.401 105 A HA 0.630 4.951 4.320 0.001 0.000 0.310 105 A C 0.645 178.207 177.584 -0.038 0.000 1.075 105 A CA 0.012 52.008 52.037 -0.068 0.000 0.746 105 A CB 1.286 20.230 19.000 -0.094 0.000 1.277 105 A HN 0.560 nan 8.150 nan 0.000 0.425 106 L N 1.248 122.459 121.223 -0.020 0.000 2.189 106 L HA 0.280 4.621 4.340 0.001 0.000 0.199 106 L C 1.427 178.305 176.870 0.015 0.000 1.074 106 L CA 2.184 57.023 54.840 -0.002 0.000 0.783 106 L CB -0.916 41.140 42.059 -0.005 0.000 0.955 106 L HN 1.084 nan 8.230 nan 0.000 0.460 107 R N -0.815 119.691 120.500 0.010 0.000 1.228 107 R HA -0.175 4.165 4.340 0.001 0.000 0.034 107 R C 0.145 176.438 176.300 -0.012 0.000 0.957 107 R CA 1.152 57.249 56.100 -0.006 0.000 1.982 107 R CB -1.639 28.650 30.300 -0.018 0.000 0.191 107 R HN 0.521 nan 8.270 nan 0.000 0.729 108 S N -1.295 114.386 115.700 -0.031 0.000 2.542 108 S HA 0.478 4.948 4.470 0.001 0.000 0.276 108 S C 0.420 174.927 174.600 -0.156 0.000 1.148 108 S CA -0.447 57.717 58.200 -0.059 0.000 0.886 108 S CB 0.962 64.091 63.200 -0.117 0.000 1.109 108 S HN 0.201 nan 8.310 nan 0.000 0.458 109 F N 3.456 123.387 119.950 -0.031 0.000 2.126 109 F HA 0.281 4.809 4.527 0.000 0.000 0.299 109 F C 1.892 177.677 175.800 -0.025 0.000 1.096 109 F CA 1.299 59.283 58.000 -0.026 0.000 1.255 109 F CB -0.425 38.558 39.000 -0.028 0.000 0.997 109 F HN 0.716 nan 8.300 nan 0.000 0.479 110 R N -2.552 118.104 120.500 0.260 0.000 5.013 110 R HA 0.252 4.592 4.340 0.001 0.000 0.221 110 R C -0.309 176.047 176.300 0.092 0.000 0.893 110 R CA 0.399 56.569 56.100 0.116 0.000 0.565 110 R CB -0.805 29.536 30.300 0.069 0.000 2.119 110 R HN -0.223 nan 8.270 nan 0.000 0.354 111 V N 0.922 120.858 119.914 0.037 0.000 3.329 111 V HA 0.354 4.475 4.120 0.001 0.000 0.317 111 V C 0.961 177.062 176.094 0.011 0.000 1.495 111 V CA 0.809 63.124 62.300 0.025 0.000 1.105 111 V CB 0.522 32.343 31.823 -0.003 0.000 0.985 111 V HN 0.418 nan 8.190 nan 0.000 0.475 112 R N -0.141 120.364 120.500 0.008 0.000 2.276 112 R HA 0.002 4.342 4.340 0.001 0.000 0.203 112 R C 1.860 178.163 176.300 0.005 0.000 1.017 112 R CA 0.938 57.039 56.100 0.002 0.000 1.010 112 R CB 0.145 30.443 30.300 -0.003 0.000 0.900 112 R HN 0.432 nan 8.270 nan 0.000 0.469 113 K N -0.495 119.910 120.400 0.008 0.000 2.148 113 K HA 0.005 4.326 4.320 0.001 0.000 0.204 113 K C 1.407 178.012 176.600 0.008 0.000 1.050 113 K CA 0.879 57.171 56.287 0.008 0.000 0.942 113 K CB 0.131 32.637 32.500 0.009 0.000 0.724 113 K HN 0.030 nan 8.250 nan 0.000 0.446 114 V N -0.751 119.169 119.914 0.009 0.000 3.650 114 V HA 0.251 4.372 4.120 0.001 0.000 0.271 114 V C 0.366 176.465 176.094 0.008 0.000 1.281 114 V CA 0.646 62.952 62.300 0.009 0.000 1.120 114 V CB 0.255 32.085 31.823 0.011 0.000 0.856 114 V HN 0.148 nan 8.190 nan 0.000 0.443 115 A N 0.555 123.379 122.820 0.007 0.000 3.370 115 A HA 0.534 4.854 4.320 0.001 0.000 0.295 115 A C -1.599 175.988 177.584 0.005 0.000 1.030 115 A CA -0.746 51.295 52.037 0.006 0.000 0.883 115 A CB 0.449 19.451 19.000 0.004 0.000 1.191 115 A HN 0.198 nan 8.150 nan 0.000 0.507 116 P HA -0.167 nan 4.420 nan 0.000 0.212 116 P C 0.874 178.177 177.300 0.005 0.000 1.180 116 P CA 1.456 64.559 63.100 0.005 0.000 0.906 116 P CB 0.216 31.920 31.700 0.006 0.000 0.782 117 K N -0.202 120.203 120.400 0.009 0.000 2.365 117 K HA 0.150 4.470 4.320 0.001 0.000 0.199 117 K C 1.399 178.008 176.600 0.015 0.000 1.045 117 K CA 0.163 56.457 56.287 0.012 0.000 0.962 117 K CB -1.062 31.447 32.500 0.014 0.000 0.759 117 K HN 0.138 nan 8.250 nan 0.000 0.469 118 A N 1.827 124.657 122.820 0.016 0.000 2.466 118 A HA 0.187 4.507 4.320 0.001 0.000 0.238 118 A C 0.042 177.637 177.584 0.018 0.000 1.074 118 A CA -0.400 51.651 52.037 0.022 0.000 0.774 118 A CB -0.048 18.965 19.000 0.021 0.000 1.015 118 A HN 0.335 nan 8.150 nan 0.000 0.498 119 L N 2.835 124.078 121.223 0.033 0.000 2.313 119 L HA 0.522 4.862 4.340 0.001 0.000 0.282 119 L C -0.846 176.029 176.870 0.008 0.000 1.092 119 L CA 0.190 55.044 54.840 0.024 0.000 0.831 119 L CB 0.190 42.283 42.059 0.057 0.000 1.159 119 L HN 0.533 nan 8.230 nan 0.000 0.442 120 L N 7.087 128.296 121.223 -0.024 0.000 2.319 120 L HA 0.486 4.826 4.340 0.001 0.000 0.281 120 L C -0.614 176.210 176.870 -0.076 0.000 1.005 120 L CA -0.526 54.284 54.840 -0.050 0.000 0.828 120 L CB 1.594 43.616 42.059 -0.061 0.000 1.227 120 L HN 0.654 nan 8.230 nan 0.000 0.415 121 I N 2.854 123.377 120.570 -0.077 0.000 2.359 121 I HA 0.524 4.694 4.170 0.001 0.000 0.294 121 I C 0.364 176.393 176.117 -0.146 0.000 0.987 121 I CA -0.144 61.093 61.300 -0.105 0.000 1.225 121 I CB 1.893 39.858 38.000 -0.058 0.000 1.366 121 I HN 0.590 nan 8.210 nan 0.000 0.466 122 A N 5.440 128.141 122.820 -0.198 0.000 2.317 122 A HA 0.741 5.061 4.320 0.001 0.000 0.327 122 A C -0.595 176.848 177.584 -0.235 0.000 1.178 122 A CA -0.527 51.378 52.037 -0.219 0.000 0.817 122 A CB 0.720 19.570 19.000 -0.250 0.000 1.189 122 A HN 0.913 nan 8.150 nan 0.000 0.489 123 N N 0.455 119.046 118.700 -0.180 0.000 2.509 123 N HA 0.692 5.432 4.740 0.001 0.000 0.280 123 N C -0.481 174.994 175.510 -0.060 0.000 1.306 123 N CA -0.930 52.030 53.050 -0.149 0.000 0.782 123 N CB 1.402 39.843 38.487 -0.078 0.000 1.493 123 N HN 0.402 nan 8.380 nan 0.000 0.498 124 L N -1.063 120.146 121.223 -0.023 0.000 2.481 124 L HA 0.384 4.724 4.340 0.001 0.000 0.253 124 L C -0.102 176.758 176.870 -0.017 0.000 1.071 124 L CA 1.153 56.001 54.840 0.013 0.000 1.189 124 L CB 0.168 42.195 42.059 -0.053 0.000 2.356 124 L HN 1.076 nan 8.230 nan 0.000 0.545 125 G N 1.496 110.220 108.800 -0.126 0.000 3.409 125 G HA2 -0.201 3.759 3.960 0.001 0.000 0.686 125 G HA3 -0.201 3.759 3.960 0.001 0.000 0.686 125 G C 0.080 174.932 174.900 -0.080 0.000 1.017 125 G CA 0.077 44.792 45.100 -0.641 0.000 0.854 125 G HN 0.152 nan 8.290 nan 0.000 0.508 126 L N 2.667 123.826 121.223 -0.106 0.000 2.127 126 L HA 0.137 4.477 4.340 0.001 0.000 0.211 126 L C 3.045 179.753 176.870 -0.269 0.000 1.089 126 L CA 3.366 58.036 54.840 -0.283 0.000 0.757 126 L CB -0.562 41.417 42.059 -0.134 0.000 0.899 126 L HN 1.351 nan 8.230 nan 0.000 0.434 127 A N -0.961 121.713 122.820 -0.243 0.000 1.927 127 A HA -0.291 4.030 4.320 0.001 0.000 0.220 127 A C 2.065 179.557 177.584 -0.153 0.000 1.185 127 A CA 1.937 53.784 52.037 -0.316 0.000 0.639 127 A CB -0.560 18.215 19.000 -0.375 0.000 0.820 127 A HN 0.616 nan 8.150 nan 0.000 0.451 128 Q N -0.029 119.758 119.800 -0.022 0.000 2.291 128 Q HA -0.077 4.264 4.340 0.001 0.000 0.206 128 Q C 2.033 178.102 176.000 0.116 0.000 0.976 128 Q CA 0.873 56.771 55.803 0.159 0.000 0.875 128 Q CB -0.710 28.235 28.738 0.346 0.000 0.927 128 Q HN 0.735 nan 8.270 nan 0.000 0.450 129 L N 0.482 121.678 121.223 -0.045 0.000 2.089 129 L HA -0.248 4.092 4.340 0.001 0.000 0.213 129 L C 2.661 179.475 176.870 -0.093 0.000 1.079 129 L CA 1.464 56.250 54.840 -0.091 0.000 0.758 129 L CB -0.535 41.371 42.059 -0.255 0.000 0.891 129 L HN 0.257 nan 8.230 nan 0.000 0.433 130 R N 0.754 121.180 120.500 -0.124 0.000 2.159 130 R HA -0.247 4.094 4.340 0.001 0.000 0.252 130 R C 2.050 178.254 176.300 -0.161 0.000 1.144 130 R CA 2.467 58.487 56.100 -0.134 0.000 0.961 130 R CB -0.114 30.099 30.300 -0.144 0.000 0.877 130 R HN 0.456 nan 8.270 nan 0.000 0.444 131 R N -2.115 118.252 120.500 -0.222 0.000 2.596 131 R HA 0.144 4.484 4.340 0.001 0.000 0.369 131 R C -1.083 174.664 176.300 -0.922 0.000 1.042 131 R CA -0.360 55.458 56.100 -0.470 0.000 1.120 131 R CB 0.476 30.489 30.300 -0.478 0.000 1.353 131 R HN 0.056 nan 8.270 nan 0.000 0.564 132 Y N -0.431 119.863 120.300 -0.009 0.000 2.462 132 Y HA 0.653 5.204 4.550 0.000 0.000 0.346 132 Y C 0.574 176.491 175.900 0.028 0.000 0.976 132 Y CA -0.941 57.171 58.100 0.021 0.000 1.044 132 Y CB 2.227 40.716 38.460 0.049 0.000 1.230 132 Y HN 0.124 nan 8.280 nan 0.000 0.455 133 G N 1.062 109.974 108.800 0.186 0.000 2.437 133 G HA2 0.403 4.364 3.960 0.001 0.000 0.319 133 G HA3 0.403 4.364 3.960 0.001 0.000 0.319 133 G C 0.632 175.617 174.900 0.143 0.000 1.158 133 G CA -0.888 44.273 45.100 0.102 0.000 0.899 133 G HN 0.778 nan 8.290 nan 0.000 0.502 134 R N 0.255 120.819 120.500 0.107 0.000 2.174 134 R HA -0.184 4.156 4.340 0.001 0.000 0.253 134 R C 1.254 177.640 176.300 0.144 0.000 1.165 134 R CA 2.503 58.677 56.100 0.123 0.000 0.984 134 R CB -0.639 29.702 30.300 0.067 0.000 0.873 134 R HN 0.463 nan 8.270 nan 0.000 0.456 135 D N -0.320 120.150 120.400 0.116 0.000 2.249 135 D HA -0.044 4.597 4.640 0.001 0.000 0.205 135 D C 0.842 177.217 176.300 0.123 0.000 0.962 135 D CA 0.884 54.948 54.000 0.108 0.000 0.860 135 D CB -0.182 40.662 40.800 0.075 0.000 0.955 135 D HN 0.294 nan 8.370 nan 0.000 0.505 136 D N -0.336 120.154 120.400 0.150 0.000 2.312 136 D HA -0.084 4.556 4.640 0.001 0.000 0.211 136 D C 1.622 177.984 176.300 0.103 0.000 0.964 136 D CA 0.281 54.371 54.000 0.150 0.000 0.877 136 D CB 0.418 41.390 40.800 0.287 0.000 0.924 136 D HN 0.213 nan 8.370 nan 0.000 0.515 137 L N 0.308 121.629 121.223 0.165 0.000 2.168 137 L HA 0.040 4.381 4.340 0.001 0.000 0.203 137 L C 2.424 179.367 176.870 0.122 0.000 1.078 137 L CA 0.773 55.714 54.840 0.169 0.000 0.780 137 L CB -0.869 41.411 42.059 0.367 0.000 0.939 137 L HN 0.010 nan 8.230 nan 0.000 0.451 138 L N -1.442 119.940 121.223 0.264 0.000 2.017 138 L HA -0.196 4.144 4.340 0.001 0.000 0.208 138 L C 2.672 179.590 176.870 0.081 0.000 1.073 138 L CA 1.113 56.126 54.840 0.288 0.000 0.745 138 L CB -0.926 41.285 42.059 0.254 0.000 0.894 138 L HN 0.233 nan 8.230 nan 0.000 0.432 139 R N 0.413 120.949 120.500 0.060 0.000 2.154 139 R HA -0.250 4.090 4.340 0.001 0.000 0.236 139 R C 2.339 178.615 176.300 -0.039 0.000 1.121 139 R CA 2.240 58.348 56.100 0.014 0.000 0.915 139 R CB -0.940 29.375 30.300 0.025 0.000 0.856 139 R HN 0.212 nan 8.270 nan 0.000 0.431 140 L N 1.112 122.294 121.223 -0.069 0.000 1.997 140 L HA -0.223 4.117 4.340 0.001 0.000 0.216 140 L C 2.293 179.064 176.870 -0.164 0.000 1.074 140 L CA 1.788 56.555 54.840 -0.121 0.000 0.763 140 L CB -0.831 41.133 42.059 -0.158 0.000 0.890 140 L HN 0.014 nan 8.230 nan 0.000 0.434 141 V N 0.438 120.191 119.914 -0.269 0.000 2.252 141 V HA -0.338 3.783 4.120 0.001 0.000 0.249 141 V C 2.572 178.549 176.094 -0.194 0.000 1.056 141 V CA 2.383 64.456 62.300 -0.380 0.000 1.022 141 V CB -0.906 30.408 31.823 -0.848 0.000 0.641 141 V HN 0.712 nan 8.190 nan 0.000 0.445 142 E N -0.696 119.440 120.200 -0.108 0.000 2.170 142 E HA -0.094 4.256 4.350 0.001 0.000 0.191 142 E C 2.168 178.744 176.600 -0.041 0.000 0.981 142 E CA 0.765 57.133 56.400 -0.052 0.000 0.830 142 E CB -0.325 29.369 29.700 -0.011 0.000 0.775 142 E HN 0.448 nan 8.360 nan 0.000 0.470 143 M N 0.769 120.343 119.600 -0.043 0.000 2.089 143 M HA -0.203 4.278 4.480 0.001 0.000 0.257 143 M C 2.244 178.528 176.300 -0.026 0.000 1.071 143 M CA 1.577 56.858 55.300 -0.031 0.000 1.096 143 M CB -0.383 32.197 32.600 -0.034 0.000 1.330 143 M HN 0.214 nan 8.290 nan 0.000 0.403 144 L N -0.388 120.808 121.223 -0.044 0.000 2.418 144 L HA -0.073 4.267 4.340 0.001 0.000 0.218 144 L C 0.270 177.116 176.870 -0.041 0.000 1.125 144 L CA 0.360 55.181 54.840 -0.032 0.000 0.835 144 L CB -0.235 41.791 42.059 -0.056 0.000 0.953 144 L HN 0.402 nan 8.230 nan 0.000 0.454 145 E N -0.835 119.335 120.200 -0.051 0.000 2.389 145 E HA -0.225 4.125 4.350 0.001 0.000 0.243 145 E C 0.261 176.825 176.600 -0.061 0.000 1.154 145 E CA 0.176 56.549 56.400 -0.045 0.000 0.723 145 E CB -1.673 28.013 29.700 -0.023 0.000 1.261 145 E HN 0.502 nan 8.360 nan 0.000 0.390 146 A N 0.367 123.125 122.820 -0.102 0.000 2.246 146 A HA 0.311 4.632 4.320 0.001 0.000 0.291 146 A C 0.856 178.375 177.584 -0.108 0.000 1.103 146 A CA -0.167 51.798 52.037 -0.121 0.000 0.844 146 A CB 0.545 19.435 19.000 -0.184 0.000 1.136 146 A HN 0.181 nan 8.150 nan 0.000 0.500 147 D N -0.931 119.412 120.400 -0.096 0.000 2.423 147 D HA 0.424 5.064 4.640 0.001 0.000 0.208 147 D C 0.426 176.698 176.300 -0.047 0.000 1.068 147 D CA 1.369 55.334 54.000 -0.057 0.000 0.860 147 D CB 0.845 41.612 40.800 -0.054 0.000 0.992 147 D HN 0.710 nan 8.370 nan 0.000 0.504 148 A N 0.092 122.851 122.820 -0.102 0.000 2.467 148 A HA 0.607 4.928 4.320 0.001 0.000 0.301 148 A C -2.095 175.365 177.584 -0.208 0.000 1.126 148 A CA -0.545 51.453 52.037 -0.065 0.000 0.632 148 A CB 1.166 20.115 19.000 -0.086 0.000 1.331 148 A HN 0.028 nan 8.150 nan 0.000 0.482 149 L N 0.003 121.125 121.223 -0.169 0.000 2.431 149 L HA 0.765 5.105 4.340 0.001 0.000 0.266 149 L C -0.513 176.179 176.870 -0.297 0.000 0.978 149 L CA -0.569 54.066 54.840 -0.341 0.000 0.822 149 L CB 1.859 43.654 42.059 -0.441 0.000 1.310 149 L HN 1.235 nan 8.230 nan 0.000 0.409 150 A N 4.140 126.749 122.820 -0.350 0.000 2.330 150 A HA 0.692 5.012 4.320 0.001 0.000 0.313 150 A C -1.391 175.985 177.584 -0.346 0.000 1.124 150 A CA -0.364 51.549 52.037 -0.207 0.000 0.774 150 A CB 0.686 19.631 19.000 -0.090 0.000 1.198 150 A HN 0.543 nan 8.150 nan 0.000 0.465 151 F N 4.166 124.128 119.950 0.020 0.000 2.405 151 F HA 0.280 4.807 4.527 0.001 0.000 0.355 151 F C 1.319 177.115 175.800 -0.006 0.000 1.121 151 F CA -0.261 57.717 58.000 -0.036 0.000 1.112 151 F CB 1.039 40.024 39.000 -0.026 0.000 1.126 151 F HN 0.675 nan 8.300 nan 0.000 0.481 152 H N 2.369 121.561 119.070 0.203 0.000 2.610 152 H HA 0.475 5.031 4.556 0.000 0.000 0.336 152 H C -0.992 174.444 175.328 0.180 0.000 1.087 152 H CA -0.684 55.442 56.048 0.130 0.000 1.405 152 H CB 1.580 31.361 29.762 0.032 0.000 1.460 152 H HN 0.493 nan 8.280 nan 0.000 0.538 153 V N 4.593 124.659 119.914 0.253 0.000 2.459 153 V HA 0.247 4.368 4.120 0.001 0.000 0.295 153 V C -0.550 175.653 176.094 0.182 0.000 1.029 153 V CA -0.647 61.799 62.300 0.245 0.000 0.874 153 V CB 1.278 33.210 31.823 0.181 0.000 0.985 153 V HN 1.038 nan 8.190 nan 0.000 0.438 154 N N 5.473 124.270 118.700 0.161 0.000 2.639 154 N HA 0.306 5.046 4.740 0.001 0.000 0.265 154 N C -2.817 172.613 175.510 -0.135 0.000 1.689 154 N CA -0.918 52.163 53.050 0.053 0.000 0.813 154 N CB 1.482 40.095 38.487 0.209 0.000 1.353 154 N HN 0.303 nan 8.380 nan 0.000 0.510 155 P HA -0.114 nan 4.420 nan 0.000 0.214 155 P C 1.870 179.006 177.300 -0.274 0.000 1.163 155 P CA 0.615 63.248 63.100 -0.778 0.000 0.883 155 P CB 0.564 31.841 31.700 -0.706 0.000 0.788 156 L N -0.054 121.016 121.223 -0.256 0.000 2.005 156 L HA -0.218 4.122 4.340 0.001 0.000 0.207 156 L C 2.410 179.179 176.870 -0.167 0.000 1.072 156 L CA 2.078 56.779 54.840 -0.233 0.000 0.744 156 L CB -1.265 40.575 42.059 -0.365 0.000 0.895 156 L HN 0.033 nan 8.230 nan 0.000 0.433 157 Q N -0.389 119.324 119.800 -0.144 0.000 2.096 157 Q HA -0.282 4.058 4.340 0.001 0.000 0.208 157 Q C 1.977 178.024 176.000 0.077 0.000 0.993 157 Q CA 2.259 58.084 55.803 0.038 0.000 0.862 157 Q CB 0.020 28.843 28.738 0.141 0.000 0.915 157 Q HN 0.455 nan 8.270 nan 0.000 0.416 158 E N 0.001 120.255 120.200 0.090 0.000 2.051 158 E HA -0.182 4.168 4.350 0.001 0.000 0.192 158 E C 1.914 178.585 176.600 0.118 0.000 0.991 158 E CA 1.116 57.619 56.400 0.173 0.000 0.799 158 E CB -0.462 29.445 29.700 0.346 0.000 0.748 158 E HN 0.498 nan 8.360 nan 0.000 0.449 159 A N 1.110 123.970 122.820 0.067 0.000 1.859 159 A HA -0.213 4.108 4.320 0.001 0.000 0.217 159 A C 2.646 180.247 177.584 0.028 0.000 1.198 159 A CA 2.186 54.246 52.037 0.038 0.000 0.629 159 A CB -1.034 17.965 19.000 -0.002 0.000 0.830 159 A HN 0.153 nan 8.150 nan 0.000 0.446 160 V N 0.154 120.076 119.914 0.013 0.000 2.324 160 V HA -0.330 3.790 4.120 0.001 0.000 0.250 160 V C 2.645 178.761 176.094 0.036 0.000 1.060 160 V CA 2.367 64.679 62.300 0.019 0.000 1.042 160 V CB -0.860 30.980 31.823 0.028 0.000 0.650 160 V HN 0.781 nan 8.190 nan 0.000 0.450 161 Q N -0.046 119.795 119.800 0.068 0.000 2.488 161 Q HA -0.107 4.233 4.340 0.001 0.000 0.211 161 Q C 0.485 176.519 176.000 0.056 0.000 0.967 161 Q CA 0.043 55.897 55.803 0.085 0.000 0.926 161 Q CB 0.060 28.886 28.738 0.147 0.000 0.992 161 Q HN 0.478 nan 8.270 nan 0.000 0.506 162 R N -0.329 120.199 120.500 0.045 0.000 3.387 162 R HA -0.194 4.147 4.340 0.001 0.000 0.254 162 R C 0.205 176.537 176.300 0.054 0.000 1.006 162 R CA 0.726 56.850 56.100 0.041 0.000 0.677 162 R CB -2.357 27.955 30.300 0.020 0.000 1.063 162 R HN 0.440 nan 8.270 nan 0.000 0.453 163 G N -0.196 108.652 108.800 0.080 0.000 2.531 163 G HA2 0.188 4.148 3.960 0.001 0.000 0.281 163 G HA3 0.188 4.148 3.960 0.001 0.000 0.281 163 G C -0.511 174.441 174.900 0.087 0.000 1.382 163 G CA -0.377 44.775 45.100 0.087 0.000 1.045 163 G HN 0.218 nan 8.290 nan 0.000 0.533 164 D N -0.927 119.519 120.400 0.076 0.000 2.383 164 D HA 0.128 4.768 4.640 0.001 0.000 0.252 164 D C 0.151 176.498 176.300 0.080 0.000 1.166 164 D CA 0.301 54.323 54.000 0.037 0.000 0.879 164 D CB 1.260 42.046 40.800 -0.023 0.000 1.164 164 D HN 0.106 nan 8.370 nan 0.000 0.462 165 T N 2.902 117.507 114.554 0.085 0.000 3.174 165 T HA 0.023 4.373 4.350 0.001 0.000 0.269 165 T C -0.317 174.509 174.700 0.211 0.000 1.017 165 T CA -0.382 61.834 62.100 0.193 0.000 0.899 165 T CB -0.034 68.912 68.868 0.129 0.000 1.077 165 T HN 0.320 nan 8.240 nan 0.000 0.552 166 D N 0.677 121.089 120.400 0.019 0.000 2.493 166 D HA 0.204 4.845 4.640 0.001 0.000 0.235 166 D C -0.216 176.003 176.300 -0.136 0.000 1.117 166 D CA -0.814 53.187 54.000 0.001 0.000 0.930 166 D CB -0.270 40.501 40.800 -0.049 0.000 1.010 166 D HN 0.247 nan 8.370 nan 0.000 0.514 167 F N 1.646 121.591 119.950 -0.008 0.000 2.701 167 F HA 0.270 4.797 4.527 0.001 0.000 0.295 167 F C 1.389 177.177 175.800 -0.021 0.000 1.165 167 F CA -0.565 57.425 58.000 -0.016 0.000 1.399 167 F CB 0.078 39.072 39.000 -0.009 0.000 0.996 167 F HN -0.035 nan 8.300 nan 0.000 0.513 168 R N 0.282 120.825 120.500 0.072 0.000 2.491 168 R HA 0.294 4.634 4.340 0.001 0.000 0.283 168 R C 1.246 177.550 176.300 0.006 0.000 1.072 168 R CA 0.596 56.721 56.100 0.042 0.000 1.048 168 R CB 0.442 30.753 30.300 0.018 0.000 0.983 168 R HN 0.424 nan 8.270 nan 0.000 0.450 169 G N 3.654 112.461 108.800 0.011 0.000 2.422 169 G HA2 -0.273 3.688 3.960 0.001 0.000 0.301 169 G HA3 -0.273 3.688 3.960 0.001 0.000 0.301 169 G C 0.340 175.220 174.900 -0.033 0.000 0.981 169 G CA 0.430 45.524 45.100 -0.009 0.000 0.994 169 G HN 0.549 nan 8.290 nan 0.000 0.514 170 L N -0.955 120.252 121.223 -0.027 0.000 2.341 170 L HA 0.112 4.452 4.340 0.001 0.000 0.214 170 L C 2.613 179.436 176.870 -0.078 0.000 1.115 170 L CA 0.911 55.706 54.840 -0.074 0.000 0.820 170 L CB 0.232 42.251 42.059 -0.066 0.000 0.944 170 L HN 0.252 nan 8.230 nan 0.000 0.452 171 V N -0.313 119.581 119.914 -0.033 0.000 3.406 171 V HA -0.033 4.087 4.120 0.001 0.000 0.263 171 V C 2.105 178.179 176.094 -0.032 0.000 1.172 171 V CA 0.784 63.066 62.300 -0.030 0.000 1.140 171 V CB -0.394 31.430 31.823 0.000 0.000 0.784 171 V HN 0.483 nan 8.190 nan 0.000 0.467 172 E N 0.390 120.570 120.200 -0.033 0.000 2.166 172 E HA -0.086 4.264 4.350 0.001 0.000 0.192 172 E C 2.119 178.692 176.600 -0.044 0.000 0.967 172 E CA 0.290 56.673 56.400 -0.029 0.000 0.840 172 E CB -0.323 29.365 29.700 -0.021 0.000 0.795 172 E HN 0.323 nan 8.360 nan 0.000 0.470 173 R N 0.731 121.194 120.500 -0.062 0.000 2.119 173 R HA -0.113 4.228 4.340 0.001 0.000 0.246 173 R C 2.351 178.595 176.300 -0.092 0.000 1.146 173 R CA 1.147 57.200 56.100 -0.079 0.000 0.962 173 R CB -0.644 29.594 30.300 -0.103 0.000 0.863 173 R HN 0.209 nan 8.270 nan 0.000 0.442 174 L N -0.283 120.870 121.223 -0.117 0.000 2.044 174 L HA 0.053 4.393 4.340 0.001 0.000 0.205 174 L C 2.066 178.913 176.870 -0.039 0.000 1.075 174 L CA 2.017 56.788 54.840 -0.114 0.000 0.747 174 L CB -0.941 41.029 42.059 -0.150 0.000 0.903 174 L HN 0.201 nan 8.230 nan 0.000 0.435 175 A N 0.186 122.988 122.820 -0.030 0.000 1.896 175 A HA -0.339 3.981 4.320 0.001 0.000 0.220 175 A C 2.177 179.753 177.584 -0.013 0.000 1.206 175 A CA 2.530 54.559 52.037 -0.012 0.000 0.647 175 A CB -0.951 18.043 19.000 -0.011 0.000 0.828 175 A HN 0.752 nan 8.150 nan 0.000 0.455 176 E N -0.034 120.154 120.200 -0.019 0.000 2.112 176 E HA -0.047 4.303 4.350 0.001 0.000 0.190 176 E C 1.210 177.802 176.600 -0.014 0.000 0.979 176 E CA 1.028 57.419 56.400 -0.016 0.000 0.814 176 E CB -0.522 29.167 29.700 -0.018 0.000 0.762 176 E HN 0.605 nan 8.360 nan 0.000 0.460 177 L N 0.390 121.606 121.223 -0.012 0.000 2.715 177 L HA 0.238 4.578 4.340 0.001 0.000 0.238 177 L C 1.183 178.051 176.870 -0.002 0.000 1.212 177 L CA 0.105 54.944 54.840 -0.002 0.000 1.017 177 L CB -0.486 41.583 42.059 0.016 0.000 1.269 177 L HN 0.079 nan 8.230 nan 0.000 0.452 178 L N 0.912 122.130 121.223 -0.008 0.000 1.851 178 L HA 0.147 4.487 4.340 0.001 0.000 0.228 178 L C -1.082 175.756 176.870 -0.054 0.000 1.095 178 L CA 0.440 55.273 54.840 -0.010 0.000 1.147 178 L CB -1.171 40.892 42.059 0.007 0.000 1.019 178 L HN 0.294 nan 8.230 nan 0.000 0.580 179 P HA -0.060 nan 4.420 nan 0.000 0.238 179 P C -0.407 176.796 177.300 -0.163 0.000 1.090 179 P CA 0.499 63.547 63.100 -0.088 0.000 0.944 179 P CB -0.251 31.410 31.700 -0.066 0.000 0.881 180 L N 7.241 128.296 121.223 -0.280 0.000 2.431 180 L HA 0.347 4.687 4.340 0.001 0.000 0.260 180 L C -0.917 175.582 176.870 -0.617 0.000 1.098 180 L CA -2.275 52.244 54.840 -0.535 0.000 0.800 180 L CB -0.355 41.134 42.059 -0.950 0.000 1.210 180 L HN 0.124 nan 8.230 nan 0.000 0.465 181 P HA -0.061 nan 4.420 nan 0.000 0.221 181 P C -0.615 176.529 177.300 -0.259 0.000 1.150 181 P CA 1.006 63.903 63.100 -0.338 0.000 0.800 181 P CB 0.088 31.698 31.700 -0.152 0.000 0.787 182 F N -1.389 118.544 119.950 -0.027 0.000 2.440 182 F HA 0.676 5.203 4.527 0.000 0.000 0.328 182 F C -2.467 173.300 175.800 -0.054 0.000 1.070 182 F CA -3.935 54.036 58.000 -0.048 0.000 1.011 182 F CB -0.886 38.078 39.000 -0.059 0.000 1.226 182 F HN -0.311 nan 8.300 nan 0.000 0.491 183 P HA 0.247 nan 4.420 nan 0.000 0.274 183 P C -1.054 176.322 177.300 0.126 0.000 1.237 183 P CA -0.250 62.876 63.100 0.043 0.000 0.793 183 P CB 2.004 33.679 31.700 -0.041 0.000 0.977 184 V N 3.292 123.250 119.914 0.074 0.000 2.612 184 V HA 0.362 4.483 4.120 0.001 0.000 0.301 184 V C 0.144 176.284 176.094 0.076 0.000 1.059 184 V CA -0.530 61.832 62.300 0.104 0.000 0.886 184 V CB 1.658 33.591 31.823 0.184 0.000 1.007 184 V HN 0.570 nan 8.190 nan 0.000 0.426 185 M N 4.543 124.174 119.600 0.051 0.000 2.456 185 M HA 0.813 5.293 4.480 0.001 0.000 0.324 185 M C -1.055 175.327 176.300 0.137 0.000 1.124 185 M CA -0.836 54.517 55.300 0.089 0.000 0.959 185 M CB 1.942 34.593 32.600 0.085 0.000 1.692 185 M HN 0.213 nan 8.290 nan 0.000 0.444 186 V N 3.490 123.503 119.914 0.165 0.000 2.488 186 V HA 0.352 4.473 4.120 0.001 0.000 0.277 186 V C 0.009 176.183 176.094 0.133 0.000 1.046 186 V CA -0.276 62.132 62.300 0.180 0.000 0.986 186 V CB 0.523 32.441 31.823 0.158 0.000 0.989 186 V HN 0.944 nan 8.190 nan 0.000 0.475 187 K N 3.139 123.622 120.400 0.140 0.000 2.371 187 K HA 0.750 5.070 4.320 0.001 0.000 0.251 187 K C -0.346 176.331 176.600 0.127 0.000 0.934 187 K CA -0.866 55.487 56.287 0.110 0.000 0.798 187 K CB 2.706 35.258 32.500 0.088 0.000 1.204 187 K HN 0.593 nan 8.250 nan 0.000 0.427 188 E N 1.281 121.542 120.200 0.101 0.000 4.034 188 E HA 0.129 4.479 4.350 0.001 0.000 0.297 188 E C 0.091 176.744 176.600 0.088 0.000 1.372 188 E CA -0.365 56.103 56.400 0.112 0.000 1.555 188 E CB 0.946 30.707 29.700 0.102 0.000 1.488 188 E HN 0.483 nan 8.360 nan 0.000 0.782 189 V N -2.522 117.447 119.914 0.092 0.000 3.078 189 V HA 0.615 4.735 4.120 0.001 0.000 0.344 189 V C 0.629 176.834 176.094 0.185 0.000 1.409 189 V CA 0.497 62.814 62.300 0.028 0.000 1.146 189 V CB -0.200 31.497 31.823 -0.209 0.000 1.126 189 V HN 1.001 nan 8.190 nan 0.000 0.513 190 G N 1.012 109.926 108.800 0.190 0.000 2.229 190 G HA2 -0.199 3.761 3.960 0.001 0.000 0.189 190 G HA3 -0.199 3.761 3.960 0.001 0.000 0.189 190 G C 0.216 175.192 174.900 0.127 0.000 1.000 190 G CA 0.305 45.520 45.100 0.192 0.000 0.663 190 G HN 0.698 nan 8.290 nan 0.000 0.493 191 H N 0.518 119.721 119.070 0.221 0.000 2.586 191 H HA 0.510 5.066 4.556 0.000 0.000 0.273 191 H C 1.380 176.763 175.328 0.092 0.000 0.997 191 H CA 0.983 57.149 56.048 0.197 0.000 1.177 191 H CB 0.779 30.653 29.762 0.188 0.000 1.471 191 H HN 1.400 nan 8.280 nan 0.000 0.538 192 G N 0.637 109.532 108.800 0.158 0.000 2.721 192 G HA2 -0.199 3.761 3.960 0.001 0.000 0.686 192 G HA3 -0.199 3.761 3.960 0.001 0.000 0.686 192 G C -0.793 174.145 174.900 0.063 0.000 1.236 192 G CA -0.794 44.352 45.100 0.076 0.000 0.786 192 G HN 0.224 nan 8.290 nan 0.000 0.616 193 L N 1.868 123.118 121.223 0.044 0.000 2.292 193 L HA 0.570 4.910 4.340 0.001 0.000 0.284 193 L C 1.457 178.342 176.870 0.026 0.000 1.065 193 L CA -0.290 54.572 54.840 0.037 0.000 0.806 193 L CB 1.432 43.514 42.059 0.038 0.000 1.175 193 L HN 0.979 nan 8.230 nan 0.000 0.431 194 S N 3.411 119.125 115.700 0.023 0.000 2.617 194 S HA 0.141 4.611 4.470 0.001 0.000 0.259 194 S C 1.231 175.839 174.600 0.014 0.000 1.301 194 S CA -0.352 57.858 58.200 0.017 0.000 0.984 194 S CB 1.034 64.244 63.200 0.016 0.000 0.954 194 S HN 0.796 nan 8.310 nan 0.000 0.572 195 R N 1.101 121.607 120.500 0.010 0.000 2.083 195 R HA -0.155 4.185 4.340 0.001 0.000 0.237 195 R C 2.040 178.346 176.300 0.009 0.000 1.137 195 R CA 2.096 58.201 56.100 0.008 0.000 0.951 195 R CB -0.619 29.684 30.300 0.006 0.000 0.851 195 R HN 0.907 nan 8.270 nan 0.000 0.434 196 E N 0.674 120.880 120.200 0.010 0.000 2.072 196 E HA -0.141 4.209 4.350 0.001 0.000 0.191 196 E C 2.019 178.627 176.600 0.013 0.000 0.985 196 E CA 1.003 57.410 56.400 0.011 0.000 0.801 196 E CB -0.594 29.112 29.700 0.010 0.000 0.750 196 E HN 0.429 nan 8.360 nan 0.000 0.452 197 A N 2.737 125.566 122.820 0.015 0.000 1.894 197 A HA -0.279 4.042 4.320 0.001 0.000 0.220 197 A C 2.655 180.253 177.584 0.024 0.000 1.237 197 A CA 3.339 55.388 52.037 0.020 0.000 0.660 197 A CB -1.262 17.752 19.000 0.023 0.000 0.835 197 A HN 0.421 nan 8.150 nan 0.000 0.461 198 A N -0.809 122.024 122.820 0.021 0.000 1.903 198 A HA -0.162 4.158 4.320 0.001 0.000 0.219 198 A C 2.194 179.789 177.584 0.018 0.000 1.191 198 A CA 1.925 53.974 52.037 0.020 0.000 0.638 198 A CB -0.749 18.258 19.000 0.012 0.000 0.823 198 A HN 0.546 nan 8.150 nan 0.000 0.451 199 L N -0.890 120.341 121.223 0.014 0.000 2.131 199 L HA -0.192 4.149 4.340 0.001 0.000 0.210 199 L C 2.992 179.872 176.870 0.017 0.000 1.092 199 L CA 1.191 56.039 54.840 0.013 0.000 0.759 199 L CB -0.401 41.665 42.059 0.010 0.000 0.903 199 L HN 0.430 nan 8.230 nan 0.000 0.435 200 A N -0.609 122.222 122.820 0.019 0.000 1.968 200 A HA -0.063 4.258 4.320 0.001 0.000 0.217 200 A C 2.135 179.734 177.584 0.024 0.000 1.169 200 A CA 1.060 53.109 52.037 0.020 0.000 0.638 200 A CB -0.467 18.546 19.000 0.022 0.000 0.812 200 A HN 0.376 nan 8.150 nan 0.000 0.446 201 L N -1.257 119.984 121.223 0.029 0.000 2.558 201 L HA 0.066 4.407 4.340 0.001 0.000 0.225 201 L C 2.430 179.321 176.870 0.034 0.000 1.128 201 L CA 0.301 55.163 54.840 0.037 0.000 0.868 201 L CB -0.395 41.691 42.059 0.047 0.000 1.006 201 L HN 0.451 nan 8.230 nan 0.000 0.454 202 R N 0.312 120.829 120.500 0.027 0.000 2.152 202 R HA -0.159 4.181 4.340 0.001 0.000 0.232 202 R C 1.302 177.619 176.300 0.029 0.000 1.117 202 R CA 1.377 57.493 56.100 0.027 0.000 0.981 202 R CB 0.192 30.504 30.300 0.020 0.000 0.870 202 R HN 0.337 nan 8.270 nan 0.000 0.451 203 D N -0.237 120.178 120.400 0.026 0.000 2.323 203 D HA 0.014 4.654 4.640 0.001 0.000 0.218 203 D C 0.025 176.340 176.300 0.025 0.000 0.973 203 D CA 0.132 54.147 54.000 0.024 0.000 0.890 203 D CB 0.021 40.832 40.800 0.018 0.000 1.011 203 D HN -0.023 nan 8.370 nan 0.000 0.499 204 L N 3.707 124.945 121.223 0.025 0.000 2.747 204 L HA -0.060 4.280 4.340 0.001 0.000 0.286 204 L C -1.744 175.147 176.870 0.035 0.000 1.216 204 L CA -0.026 54.832 54.840 0.029 0.000 0.930 204 L CB -1.041 41.041 42.059 0.039 0.000 1.216 204 L HN -0.007 nan 8.230 nan 0.000 0.486 205 P HA 0.028 nan 4.420 nan 0.000 0.238 205 P C -0.124 177.194 177.300 0.030 0.000 1.679 205 P CA 0.132 63.246 63.100 0.023 0.000 1.080 205 P CB -0.088 31.615 31.700 0.006 0.000 1.961 206 L N 0.855 122.106 121.223 0.047 0.000 2.439 206 L HA 0.363 4.703 4.340 0.001 0.000 0.261 206 L C 1.760 178.657 176.870 0.046 0.000 1.153 206 L CA -0.571 54.304 54.840 0.058 0.000 0.808 206 L CB 0.642 42.747 42.059 0.076 0.000 1.126 206 L HN 0.050 nan 8.230 nan 0.000 0.460 207 A N 1.431 124.272 122.820 0.036 0.000 2.195 207 A HA 0.621 4.941 4.320 0.001 0.000 0.210 207 A C 0.573 178.186 177.584 0.048 0.000 1.165 207 A CA 0.794 52.839 52.037 0.012 0.000 0.806 207 A CB -0.022 18.950 19.000 -0.047 0.000 0.847 207 A HN 0.776 nan 8.150 nan 0.000 0.482 208 A N -1.381 121.493 122.820 0.091 0.000 2.581 208 A HA 0.508 4.828 4.320 0.001 0.000 0.294 208 A C -0.965 176.700 177.584 0.136 0.000 1.035 208 A CA 0.061 52.199 52.037 0.167 0.000 0.684 208 A CB 0.119 19.291 19.000 0.287 0.000 1.282 208 A HN 1.298 nan 8.150 nan 0.000 0.417 209 V N -0.729 119.261 119.914 0.125 0.000 2.680 209 V HA 0.847 4.967 4.120 0.001 0.000 0.309 209 V C -0.827 175.318 176.094 0.084 0.000 1.052 209 V CA -0.618 61.741 62.300 0.097 0.000 0.908 209 V CB 1.917 33.782 31.823 0.070 0.000 1.001 209 V HN 0.969 nan 8.190 nan 0.000 0.431 210 D N 2.904 123.350 120.400 0.075 0.000 2.427 210 D HA 0.322 4.962 4.640 0.001 0.000 0.226 210 D C 0.864 177.185 176.300 0.036 0.000 1.076 210 D CA -0.113 53.913 54.000 0.043 0.000 0.849 210 D CB 1.854 42.674 40.800 0.034 0.000 1.052 210 D HN 0.658 nan 8.370 nan 0.000 0.515 211 V N 2.331 122.257 119.914 0.019 0.000 2.970 211 V HA 0.167 4.287 4.120 0.001 0.000 0.260 211 V C 1.355 177.463 176.094 0.023 0.000 1.100 211 V CA 0.777 63.090 62.300 0.021 0.000 1.122 211 V CB -1.415 30.412 31.823 0.007 0.000 0.721 211 V HN 0.855 nan 8.190 nan 0.000 0.483 212 A N 0.144 122.974 122.820 0.016 0.000 2.415 212 A HA -0.025 4.295 4.320 0.001 0.000 0.292 212 A C 0.914 178.518 177.584 0.034 0.000 1.452 212 A CA 0.770 52.824 52.037 0.029 0.000 0.750 212 A CB -2.069 16.961 19.000 0.049 0.000 1.099 212 A HN 1.673 nan 8.150 nan 0.000 0.391 213 G N -0.875 107.921 108.800 -0.006 0.000 2.557 213 G HA2 0.771 4.732 3.960 0.001 0.000 0.292 213 G HA3 0.771 4.732 3.960 0.001 0.000 0.292 213 G C 0.444 175.271 174.900 -0.121 0.000 1.237 213 G CA 0.057 45.132 45.100 -0.041 0.000 0.978 213 G HN 1.986 nan 8.290 nan 0.000 0.498 214 A N -2.011 120.658 122.820 -0.252 0.000 2.332 214 A HA 0.635 4.955 4.320 0.001 0.000 0.258 214 A C 1.209 178.363 177.584 -0.717 0.000 1.087 214 A CA 0.788 52.407 52.037 -0.696 0.000 0.802 214 A CB 0.443 19.009 19.000 -0.724 0.000 1.042 214 A HN 2.375 nan 8.150 nan 0.000 0.489 215 G N -0.591 107.553 108.800 -1.093 0.000 2.260 215 G HA2 0.153 4.114 3.960 0.001 0.000 0.179 215 G HA3 0.153 4.114 3.960 0.001 0.000 0.179 215 G C 0.676 175.500 174.900 -0.125 0.000 1.002 215 G CA 0.536 45.347 45.100 -0.481 0.000 0.677 215 G HN 1.747 nan 8.290 nan 0.000 0.486 216 G N -0.480 108.344 108.800 0.040 0.000 3.267 216 G HA2 0.588 4.548 3.960 0.001 0.000 0.200 216 G HA3 0.588 4.548 3.960 0.001 0.000 0.200 216 G C 0.434 175.517 174.900 0.305 0.000 1.603 216 G CA 1.057 46.208 45.100 0.086 0.000 0.753 216 G HN 1.265 nan 8.290 nan 0.000 0.755 217 T N -0.723 113.985 114.554 0.257 0.000 2.806 217 T HA 0.477 4.827 4.350 0.001 0.000 0.290 217 T C -0.021 174.661 174.700 -0.030 0.000 0.966 217 T CA 0.203 62.337 62.100 0.057 0.000 1.060 217 T CB 1.225 70.079 68.868 -0.023 0.000 0.927 217 T HN 0.617 nan 8.240 nan 0.000 0.485 218 S N 4.099 119.566 115.700 -0.387 0.000 2.410 218 S HA 0.235 4.706 4.470 0.001 0.000 0.304 218 S C 0.663 175.048 174.600 -0.358 0.000 1.095 218 S CA -0.865 56.916 58.200 -0.698 0.000 1.089 218 S CB -0.086 62.350 63.200 -1.274 0.000 0.968 218 S HN 0.881 nan 8.310 nan 0.000 0.480 219 W N 3.982 125.325 121.300 0.072 0.000 2.374 219 W HA -0.039 4.621 4.660 0.000 0.000 0.288 219 W C 2.441 179.033 176.519 0.122 0.000 1.218 219 W CA 1.151 58.582 57.345 0.143 0.000 1.245 219 W CB -0.519 29.007 29.460 0.109 0.000 1.126 219 W HN 0.904 nan 8.180 nan 0.000 0.545 220 A N 0.671 123.700 122.820 0.348 0.000 1.841 220 A HA -0.241 4.080 4.320 0.001 0.000 0.216 220 A C 2.018 179.625 177.584 0.040 0.000 1.199 220 A CA 2.008 54.123 52.037 0.130 0.000 0.621 220 A CB -0.976 18.101 19.000 0.129 0.000 0.835 220 A HN 0.277 nan 8.150 nan 0.000 0.445 221 R N -0.541 119.932 120.500 -0.044 0.000 2.133 221 R HA -0.170 4.170 4.340 0.001 0.000 0.247 221 R C 1.999 178.250 176.300 -0.082 0.000 1.151 221 R CA 1.635 57.702 56.100 -0.055 0.000 0.971 221 R CB -0.859 29.338 30.300 -0.172 0.000 0.866 221 R HN 0.491 nan 8.270 nan 0.000 0.447 222 V N 0.829 120.573 119.914 -0.284 0.000 2.216 222 V HA -0.236 3.884 4.120 0.001 0.000 0.242 222 V C 2.079 178.085 176.094 -0.147 0.000 1.042 222 V CA 1.777 63.823 62.300 -0.423 0.000 0.991 222 V CB -0.664 30.507 31.823 -1.086 0.000 0.633 222 V HN 0.148 nan 8.190 nan 0.000 0.449 223 E N 0.370 120.517 120.200 -0.088 0.000 2.132 223 E HA -0.294 4.056 4.350 0.001 0.000 0.218 223 E C 2.215 178.853 176.600 0.063 0.000 1.058 223 E CA 2.197 58.625 56.400 0.048 0.000 0.882 223 E CB -0.577 29.184 29.700 0.101 0.000 0.774 223 E HN 0.683 nan 8.360 nan 0.000 0.467 224 E N -0.962 119.303 120.200 0.108 0.000 2.085 224 E HA -0.201 4.149 4.350 0.001 0.000 0.194 224 E C 1.958 178.696 176.600 0.229 0.000 0.994 224 E CA 0.849 57.370 56.400 0.201 0.000 0.801 224 E CB -0.362 29.542 29.700 0.340 0.000 0.743 224 E HN 0.460 nan 8.360 nan 0.000 0.453 225 W N 1.502 122.816 121.300 0.024 0.000 2.363 225 W HA -0.199 4.461 4.660 0.000 0.000 0.296 225 W C 1.758 178.281 176.519 0.006 0.000 1.212 225 W CA 1.290 58.647 57.345 0.019 0.000 1.260 225 W CB -0.041 29.393 29.460 -0.043 0.000 1.131 225 W HN -0.077 nan 8.180 nan 0.000 0.530 226 V N 1.191 121.235 119.914 0.216 0.000 2.214 226 V HA -0.344 3.776 4.120 0.001 0.000 0.244 226 V C 2.460 178.515 176.094 -0.066 0.000 1.045 226 V CA 2.338 64.704 62.300 0.109 0.000 0.993 226 V CB -1.483 30.459 31.823 0.198 0.000 0.633 226 V HN 0.045 nan 8.190 nan 0.000 0.449 227 R N -0.354 120.022 120.500 -0.206 0.000 2.162 227 R HA -0.222 4.118 4.340 0.001 0.000 0.245 227 R C 1.976 177.986 176.300 -0.484 0.000 1.129 227 R CA 2.724 58.502 56.100 -0.536 0.000 0.940 227 R CB -0.426 29.210 30.300 -1.107 0.000 0.875 227 R HN 0.618 nan 8.270 nan 0.000 0.437 228 F N -2.171 117.749 119.950 -0.049 0.000 2.682 228 F HA 0.321 4.848 4.527 0.001 0.000 0.308 228 F C 1.499 177.135 175.800 -0.274 0.000 1.093 228 F CA 0.106 58.039 58.000 -0.112 0.000 1.244 228 F CB 1.114 40.073 39.000 -0.068 0.000 1.052 228 F HN 0.248 nan 8.300 nan 0.000 0.573 229 G N 1.360 109.969 108.800 -0.318 0.000 2.205 229 G HA2 -0.316 3.644 3.960 0.001 0.000 0.269 229 G HA3 -0.316 3.644 3.960 0.001 0.000 0.269 229 G C 0.106 174.185 174.900 -1.369 0.000 0.977 229 G CA 0.925 45.519 45.100 -0.843 0.000 0.652 229 G HN 0.546 nan 8.290 nan 0.000 0.539 230 E N -1.979 117.790 120.200 -0.718 0.000 2.423 230 E HA 0.534 4.884 4.350 0.001 0.000 0.280 230 E C -1.027 175.613 176.600 0.066 0.000 1.030 230 E CA -1.012 55.135 56.400 -0.423 0.000 0.812 230 E CB 1.173 30.720 29.700 -0.256 0.000 1.313 230 E HN 0.357 nan 8.360 nan 0.000 0.456 231 V N 3.256 123.290 119.914 0.199 0.000 2.372 231 V HA 0.179 4.299 4.120 0.001 0.000 0.261 231 V C 1.470 177.594 176.094 0.050 0.000 1.055 231 V CA -0.414 62.001 62.300 0.193 0.000 0.930 231 V CB 0.300 32.240 31.823 0.194 0.000 1.031 231 V HN 0.650 nan 8.190 nan 0.000 0.479 232 R N 2.468 122.953 120.500 -0.025 0.000 2.092 232 R HA -0.018 4.322 4.340 0.001 0.000 0.231 232 R C 0.291 176.395 176.300 -0.328 0.000 1.119 232 R CA 1.035 56.961 56.100 -0.291 0.000 0.970 232 R CB 0.028 29.898 30.300 -0.717 0.000 0.864 232 R HN 0.771 nan 8.270 nan 0.000 0.440 233 H N -0.035 119.017 119.070 -0.030 0.000 2.439 233 H HA 0.207 4.764 4.556 0.000 0.000 0.239 233 H C -2.027 173.320 175.328 0.031 0.000 1.432 233 H CA -2.162 53.888 56.048 0.003 0.000 1.373 233 H CB 1.333 31.107 29.762 0.020 0.000 1.463 233 H HN -0.073 nan 8.280 nan 0.000 0.530 234 P HA -0.282 nan 4.420 nan 0.000 0.216 234 P C 1.761 179.121 177.300 0.099 0.000 1.167 234 P CA 1.556 64.707 63.100 0.085 0.000 0.914 234 P CB 0.503 32.235 31.700 0.053 0.000 0.793 235 E N -0.701 119.560 120.200 0.101 0.000 2.051 235 E HA -0.175 4.176 4.350 0.001 0.000 0.192 235 E C 2.055 178.724 176.600 0.115 0.000 0.991 235 E CA 0.985 57.445 56.400 0.100 0.000 0.799 235 E CB -0.972 28.779 29.700 0.084 0.000 0.748 235 E HN 0.014 nan 8.360 nan 0.000 0.449 236 L N 0.298 121.595 121.223 0.123 0.000 1.978 236 L HA -0.321 4.019 4.340 0.001 0.000 0.218 236 L C 2.496 179.439 176.870 0.121 0.000 1.075 236 L CA 1.945 56.846 54.840 0.101 0.000 0.767 236 L CB -0.581 41.520 42.059 0.070 0.000 0.890 236 L HN 0.467 nan 8.230 nan 0.000 0.434 237 C N -0.134 119.235 119.300 0.114 0.000 2.409 237 C HA -0.119 4.341 4.460 0.001 0.000 0.288 237 C C 2.184 177.235 174.990 0.101 0.000 1.395 237 C CA 0.420 59.497 59.018 0.098 0.000 1.792 237 C CB -1.085 26.676 27.740 0.035 0.000 1.847 237 C HN 0.504 nan 8.230 nan 0.000 0.534 238 E N 0.432 120.733 120.200 0.169 0.000 2.474 238 E HA 0.210 4.560 4.350 0.001 0.000 0.195 238 E C 0.602 177.436 176.600 0.390 0.000 1.039 238 E CA 0.038 56.644 56.400 0.343 0.000 0.881 238 E CB 0.076 29.938 29.700 0.271 0.000 0.970 238 E HN 0.656 nan 8.360 nan 0.000 0.486 239 I N 1.442 122.193 120.570 0.302 0.000 2.813 239 I HA 0.157 4.327 4.170 0.001 0.000 0.287 239 I C 0.871 177.212 176.117 0.373 0.000 1.196 239 I CA 0.667 62.115 61.300 0.246 0.000 1.421 239 I CB 0.366 38.459 38.000 0.156 0.000 1.365 239 I HN 0.013 nan 8.210 nan 0.000 0.591 240 G N 5.346 114.284 108.800 0.230 0.000 2.352 240 G HA2 0.277 4.238 3.960 0.001 0.000 0.305 240 G HA3 0.277 4.238 3.960 0.001 0.000 0.305 240 G C -1.576 173.362 174.900 0.065 0.000 1.537 240 G CA -0.945 44.285 45.100 0.217 0.000 0.959 240 G HN 0.329 nan 8.290 nan 0.000 0.668 241 I N 3.187 123.780 120.570 0.039 0.000 2.301 241 I HA 0.330 4.500 4.170 0.001 0.000 0.292 241 I C -1.591 174.486 176.117 -0.067 0.000 1.046 241 I CA -2.100 59.197 61.300 -0.005 0.000 1.282 241 I CB 1.586 39.595 38.000 0.014 0.000 1.409 241 I HN 0.205 nan 8.210 nan 0.000 0.484 242 P HA 0.012 nan 4.420 nan 0.000 0.265 242 P C 0.780 178.032 177.300 -0.081 0.000 1.193 242 P CA 0.057 63.072 63.100 -0.141 0.000 0.765 242 P CB 0.474 32.106 31.700 -0.114 0.000 0.823 243 T N 3.490 117.986 114.554 -0.098 0.000 2.515 243 T HA -0.358 3.993 4.350 0.001 0.000 0.246 243 T C 1.823 176.508 174.700 -0.025 0.000 1.268 243 T CA 2.944 65.009 62.100 -0.058 0.000 1.136 243 T CB -1.200 67.624 68.868 -0.073 0.000 0.847 243 T HN 0.597 nan 8.240 nan 0.000 0.442 244 A N 1.494 124.317 122.820 0.004 0.000 1.892 244 A HA -0.189 4.131 4.320 0.001 0.000 0.218 244 A C 2.406 180.012 177.584 0.037 0.000 1.188 244 A CA 1.820 53.881 52.037 0.041 0.000 0.631 244 A CB -0.565 18.550 19.000 0.192 0.000 0.822 244 A HN 0.353 nan 8.150 nan 0.000 0.447 245 R N -0.772 119.758 120.500 0.050 0.000 2.096 245 R HA -0.094 4.246 4.340 0.001 0.000 0.235 245 R C 2.459 178.766 176.300 0.011 0.000 1.127 245 R CA 1.341 57.465 56.100 0.040 0.000 0.968 245 R CB -0.666 29.652 30.300 0.030 0.000 0.861 245 R HN 0.549 nan 8.270 nan 0.000 0.440 246 A N 0.914 123.733 122.820 -0.002 0.000 1.898 246 A HA -0.118 4.203 4.320 0.001 0.000 0.216 246 A C 2.213 179.790 177.584 -0.012 0.000 1.181 246 A CA 1.059 53.093 52.037 -0.005 0.000 0.620 246 A CB -0.398 18.599 19.000 -0.006 0.000 0.819 246 A HN 0.180 nan 8.150 nan 0.000 0.442 247 I N -0.170 120.385 120.570 -0.024 0.000 2.142 247 I HA -0.275 3.895 4.170 0.001 0.000 0.240 247 I C 2.363 178.455 176.117 -0.041 0.000 1.078 247 I CA 1.239 62.516 61.300 -0.038 0.000 1.343 247 I CB -0.412 37.553 38.000 -0.058 0.000 1.046 247 I HN 0.265 nan 8.210 nan 0.000 0.405 248 L N 0.033 121.230 121.223 -0.044 0.000 2.081 248 L HA -0.259 4.081 4.340 0.001 0.000 0.212 248 L C 2.486 179.342 176.870 -0.022 0.000 1.080 248 L CA 1.562 56.379 54.840 -0.040 0.000 0.754 248 L CB -0.478 41.570 42.059 -0.018 0.000 0.893 248 L HN 0.340 nan 8.230 nan 0.000 0.433 249 E N -0.661 119.532 120.200 -0.012 0.000 2.057 249 E HA -0.106 4.244 4.350 0.001 0.000 0.190 249 E C 2.242 178.837 176.600 -0.009 0.000 0.969 249 E CA 0.562 56.960 56.400 -0.005 0.000 0.812 249 E CB 0.250 29.952 29.700 0.003 0.000 0.777 249 E HN 0.152 nan 8.360 nan 0.000 0.455 250 V N 1.348 121.257 119.914 -0.008 0.000 2.287 250 V HA -0.297 3.824 4.120 0.001 0.000 0.248 250 V C 2.426 178.509 176.094 -0.019 0.000 1.053 250 V CA 2.170 64.466 62.300 -0.007 0.000 1.027 250 V CB -0.535 31.289 31.823 0.002 0.000 0.646 250 V HN 0.186 nan 8.190 nan 0.000 0.447 251 R N 0.325 120.808 120.500 -0.028 0.000 2.105 251 R HA -0.181 4.159 4.340 0.001 0.000 0.239 251 R C 2.287 178.556 176.300 -0.052 0.000 1.135 251 R CA 1.597 57.672 56.100 -0.042 0.000 0.967 251 R CB -0.445 29.827 30.300 -0.047 0.000 0.861 251 R HN 0.501 nan 8.270 nan 0.000 0.442 252 E N -0.363 119.814 120.200 -0.039 0.000 2.331 252 E HA -0.120 4.230 4.350 0.001 0.000 0.199 252 E C 0.965 177.538 176.600 -0.045 0.000 1.008 252 E CA 1.376 57.753 56.400 -0.039 0.000 0.843 252 E CB 0.364 30.050 29.700 -0.023 0.000 0.761 252 E HN 0.306 nan 8.360 nan 0.000 0.507 253 V N -0.567 119.320 119.914 -0.044 0.000 3.371 253 V HA 0.065 4.185 4.120 0.001 0.000 0.246 253 V C 0.963 177.027 176.094 -0.050 0.000 1.303 253 V CA 0.204 62.482 62.300 -0.037 0.000 1.156 253 V CB 0.481 32.294 31.823 -0.016 0.000 0.929 253 V HN 0.040 nan 8.190 nan 0.000 0.459 254 L N 1.812 123.000 121.223 -0.058 0.000 2.599 254 L HA 0.374 4.714 4.340 0.001 0.000 0.241 254 L C -1.700 175.082 176.870 -0.147 0.000 1.207 254 L CA -1.370 53.427 54.840 -0.072 0.000 0.987 254 L CB 0.804 42.855 42.059 -0.012 0.000 1.318 254 L HN 0.063 nan 8.230 nan 0.000 0.458 255 P HA -0.206 nan 4.420 nan 0.000 0.219 255 P C 0.727 177.783 177.300 -0.407 0.000 1.145 255 P CA 1.794 64.642 63.100 -0.420 0.000 0.813 255 P CB 0.139 31.413 31.700 -0.709 0.000 0.771 256 H N -3.517 115.566 119.070 0.021 0.000 3.017 256 H HA 0.210 4.767 4.556 0.001 0.000 0.255 256 H C 0.560 175.910 175.328 0.037 0.000 0.990 256 H CA -0.759 55.305 56.048 0.026 0.000 1.205 256 H CB 0.007 29.782 29.762 0.023 0.000 1.460 256 H HN -0.020 nan 8.280 nan 0.000 0.478 257 L N 3.718 125.004 121.223 0.106 0.000 2.367 257 L HA 0.195 4.535 4.340 0.001 0.000 0.275 257 L C -2.187 174.743 176.870 0.100 0.000 1.129 257 L CA -2.225 52.678 54.840 0.105 0.000 0.839 257 L CB 0.401 42.510 42.059 0.083 0.000 1.133 257 L HN -0.101 nan 8.230 nan 0.000 0.453 258 P HA -0.088 nan 4.420 nan 0.000 0.252 258 P C -0.995 176.374 177.300 0.115 0.000 1.147 258 P CA 0.774 63.968 63.100 0.156 0.000 0.779 258 P CB -0.098 31.803 31.700 0.334 0.000 0.733 259 L N 4.130 125.375 121.223 0.038 0.000 2.295 259 L HA 0.336 4.677 4.340 0.001 0.000 0.285 259 L C 0.240 177.082 176.870 -0.047 0.000 1.035 259 L CA -1.144 53.702 54.840 0.009 0.000 0.806 259 L CB 1.548 43.601 42.059 -0.009 0.000 1.214 259 L HN 0.035 nan 8.230 nan 0.000 0.426 260 V N 2.247 122.134 119.914 -0.046 0.000 2.385 260 V HA 0.360 4.481 4.120 0.001 0.000 0.269 260 V C 0.702 176.759 176.094 -0.061 0.000 1.043 260 V CA -0.638 61.604 62.300 -0.097 0.000 0.906 260 V CB 1.018 32.778 31.823 -0.106 0.000 0.995 260 V HN 0.860 nan 8.190 nan 0.000 0.467 261 A N 4.891 127.673 122.820 -0.063 0.000 2.302 261 A HA 0.726 5.046 4.320 0.001 0.000 0.295 261 A C 0.493 178.051 177.584 -0.044 0.000 1.235 261 A CA 0.053 52.066 52.037 -0.040 0.000 0.876 261 A CB 0.204 19.189 19.000 -0.026 0.000 1.133 261 A HN 1.179 nan 8.150 nan 0.000 0.533 262 S N 1.208 116.885 115.700 -0.038 0.000 2.685 262 S HA 0.870 5.340 4.470 0.001 0.000 0.282 262 S C -0.095 174.490 174.600 -0.025 0.000 1.159 262 S CA -0.236 57.942 58.200 -0.037 0.000 0.833 262 S CB 1.171 64.338 63.200 -0.056 0.000 1.151 262 S HN 2.522 nan 8.310 nan 0.000 0.485 263 G N -0.606 108.188 108.800 -0.010 0.000 2.897 263 G HA2 0.431 4.392 3.960 0.001 0.000 0.436 263 G HA3 0.431 4.392 3.960 0.001 0.000 0.436 263 G C 1.082 175.890 174.900 -0.153 0.000 1.079 263 G CA 0.384 45.471 45.100 -0.022 0.000 1.090 263 G HN 2.526 nan 8.290 nan 0.000 0.480 264 G N -0.864 107.725 108.800 -0.352 0.000 2.205 264 G HA2 -0.109 3.852 3.960 0.001 0.000 0.261 264 G HA3 -0.109 3.852 3.960 0.001 0.000 0.261 264 G C 0.777 175.252 174.900 -0.708 0.000 0.980 264 G CA 0.589 45.225 45.100 -0.773 0.000 0.632 264 G HN 1.990 nan 8.290 nan 0.000 0.533 265 V N 1.940 121.705 119.914 -0.248 0.000 2.055 265 V HA 0.279 4.399 4.120 0.001 0.000 0.248 265 V C 0.937 177.270 176.094 0.398 0.000 1.476 265 V CA -0.015 62.320 62.300 0.059 0.000 1.417 265 V CB -0.707 31.184 31.823 0.113 0.000 1.465 265 V HN 0.339 nan 8.190 nan 0.000 0.502 266 Y N 1.265 121.766 120.300 0.335 0.000 2.457 266 Y HA 0.225 4.776 4.550 0.001 0.000 0.263 266 Y C 1.396 177.612 175.900 0.526 0.000 1.164 266 Y CA -0.475 57.915 58.100 0.483 0.000 1.274 266 Y CB 0.233 38.886 38.460 0.322 0.000 1.097 266 Y HN 0.613 nan 8.280 nan 0.000 0.523 267 T N -4.536 110.246 114.554 0.379 0.000 3.109 267 T HA 0.444 4.795 4.350 0.001 0.000 0.311 267 T C 1.259 175.599 174.700 -0.600 0.000 1.011 267 T CA -0.287 61.736 62.100 -0.127 0.000 1.026 267 T CB 1.308 70.143 68.868 -0.056 0.000 1.047 267 T HN 0.155 nan 8.240 nan 0.000 0.448 268 G N 2.842 110.834 108.800 -1.346 0.000 2.745 268 G HA2 -0.337 3.624 3.960 0.001 0.000 0.225 268 G HA3 -0.337 3.624 3.960 0.001 0.000 0.225 268 G C 1.260 175.951 174.900 -0.349 0.000 1.108 268 G CA 2.046 46.592 45.100 -0.923 0.000 0.749 268 G HN 0.826 nan 8.290 nan 0.000 0.625 269 T N 1.026 115.435 114.554 -0.241 0.000 2.643 269 T HA -0.104 4.246 4.350 0.001 0.000 0.264 269 T C 2.022 176.682 174.700 -0.066 0.000 1.045 269 T CA 1.475 63.509 62.100 -0.110 0.000 1.155 269 T CB -0.415 68.407 68.868 -0.076 0.000 0.863 269 T HN 0.381 nan 8.240 nan 0.000 0.420 270 D N 1.012 121.380 120.400 -0.053 0.000 2.158 270 D HA -0.106 4.534 4.640 0.001 0.000 0.197 270 D C 2.340 178.650 176.300 0.017 0.000 0.995 270 D CA 1.302 55.301 54.000 -0.001 0.000 0.846 270 D CB -0.709 40.105 40.800 0.025 0.000 0.941 270 D HN 0.490 nan 8.370 nan 0.000 0.456 271 G N 1.640 110.443 108.800 0.005 0.000 2.599 271 G HA2 -0.332 3.628 3.960 0.001 0.000 0.219 271 G HA3 -0.332 3.628 3.960 0.001 0.000 0.219 271 G C 1.812 176.741 174.900 0.047 0.000 1.193 271 G CA 1.942 47.096 45.100 0.089 0.000 0.778 271 G HN 0.427 nan 8.290 nan 0.000 0.589 272 A N 0.296 123.119 122.820 0.005 0.000 1.940 272 A HA -0.040 4.281 4.320 0.001 0.000 0.219 272 A C 2.312 179.894 177.584 -0.004 0.000 1.176 272 A CA 2.210 54.251 52.037 0.007 0.000 0.631 272 A CB -0.404 18.597 19.000 0.002 0.000 0.814 272 A HN 0.426 nan 8.150 nan 0.000 0.446 273 K N -0.473 119.925 120.400 -0.003 0.000 2.026 273 K HA -0.074 4.246 4.320 0.001 0.000 0.208 273 K C 2.373 178.939 176.600 -0.056 0.000 1.048 273 K CA 1.177 57.457 56.287 -0.012 0.000 0.929 273 K CB -0.354 32.166 32.500 0.032 0.000 0.713 273 K HN 0.439 nan 8.250 nan 0.000 0.439 274 A N 1.471 124.274 122.820 -0.028 0.000 1.859 274 A HA -0.210 4.111 4.320 0.001 0.000 0.217 274 A C 2.118 179.671 177.584 -0.052 0.000 1.198 274 A CA 1.510 53.522 52.037 -0.042 0.000 0.629 274 A CB -0.932 18.068 19.000 0.001 0.000 0.830 274 A HN 0.236 nan 8.150 nan 0.000 0.446 275 L N -1.076 120.135 121.223 -0.020 0.000 2.064 275 L HA -0.316 4.025 4.340 0.001 0.000 0.216 275 L C 2.956 179.800 176.870 -0.043 0.000 1.077 275 L CA 1.569 56.398 54.840 -0.018 0.000 0.766 275 L CB -0.479 41.585 42.059 0.009 0.000 0.890 275 L HN 0.510 nan 8.230 nan 0.000 0.435 276 A N -0.910 121.874 122.820 -0.060 0.000 2.123 276 A HA 0.042 4.362 4.320 0.001 0.000 0.214 276 A C 1.978 179.480 177.584 -0.136 0.000 1.152 276 A CA 0.425 52.414 52.037 -0.079 0.000 0.728 276 A CB -0.301 18.659 19.000 -0.068 0.000 0.814 276 A HN 0.388 nan 8.150 nan 0.000 0.464 277 L N -0.950 120.161 121.223 -0.187 0.000 2.610 277 L HA 0.164 4.505 4.340 0.001 0.000 0.232 277 L C 1.524 178.304 176.870 -0.151 0.000 1.149 277 L CA 0.727 55.418 54.840 -0.249 0.000 0.872 277 L CB -0.055 41.803 42.059 -0.334 0.000 0.992 277 L HN 0.553 nan 8.230 nan 0.000 0.447 278 G N -1.040 107.699 108.800 -0.102 0.000 2.159 278 G HA2 -0.142 3.818 3.960 0.001 0.000 0.170 278 G HA3 -0.142 3.818 3.960 0.001 0.000 0.170 278 G C 0.323 175.193 174.900 -0.051 0.000 1.007 278 G CA -0.211 44.848 45.100 -0.068 0.000 0.672 278 G HN 0.425 nan 8.290 nan 0.000 0.507 279 A N -0.320 122.469 122.820 -0.052 0.000 2.310 279 A HA 0.664 4.985 4.320 0.001 0.000 0.260 279 A C 1.004 178.566 177.584 -0.036 0.000 1.112 279 A CA 0.895 52.907 52.037 -0.042 0.000 0.804 279 A CB 0.475 19.450 19.000 -0.043 0.000 1.081 279 A HN 0.152 nan 8.150 nan 0.000 0.499 280 D N -1.914 118.456 120.400 -0.051 0.000 2.318 280 D HA 0.205 4.845 4.640 0.001 0.000 0.294 280 D C -0.236 176.006 176.300 -0.097 0.000 1.091 280 D CA 0.227 54.197 54.000 -0.051 0.000 0.883 280 D CB 0.385 41.164 40.800 -0.035 0.000 1.545 280 D HN 0.203 nan 8.370 nan 0.000 0.513 281 L N 0.615 121.737 121.223 -0.168 0.000 2.277 281 L HA 0.581 4.921 4.340 0.001 0.000 0.254 281 L C -1.200 175.576 176.870 -0.158 0.000 1.044 281 L CA -0.758 53.936 54.840 -0.243 0.000 0.842 281 L CB 2.286 44.017 42.059 -0.548 0.000 1.422 281 L HN -0.130 nan 8.230 nan 0.000 0.422 282 L N 0.292 121.416 121.223 -0.166 0.000 2.505 282 L HA 0.822 5.162 4.340 0.001 0.000 0.259 282 L C -0.969 175.705 176.870 -0.326 0.000 0.952 282 L CA -0.326 54.451 54.840 -0.106 0.000 0.840 282 L CB 1.939 44.058 42.059 0.099 0.000 1.358 282 L HN 0.723 nan 8.230 nan 0.000 0.409 283 A N 2.852 125.496 122.820 -0.294 0.000 2.455 283 A HA 0.864 5.185 4.320 0.001 0.000 0.300 283 A C -1.773 175.610 177.584 -0.336 0.000 1.040 283 A CA -0.554 51.188 52.037 -0.491 0.000 0.697 283 A CB 1.854 20.657 19.000 -0.330 0.000 1.265 283 A HN 0.380 nan 8.150 nan 0.000 0.407 284 V N 1.515 121.138 119.914 -0.486 0.000 2.495 284 V HA 0.707 4.827 4.120 0.001 0.000 0.298 284 V C 0.777 176.771 176.094 -0.167 0.000 1.031 284 V CA 0.314 62.514 62.300 -0.168 0.000 0.871 284 V CB 0.986 32.770 31.823 -0.065 0.000 0.988 284 V HN 1.336 nan 8.190 nan 0.000 0.432 285 A N 4.254 127.041 122.820 -0.055 0.000 2.164 285 A HA 0.267 4.587 4.320 0.001 0.000 0.218 285 A C 1.934 179.456 177.584 -0.103 0.000 2.050 285 A CA 0.467 52.461 52.037 -0.073 0.000 0.910 285 A CB -0.383 18.614 19.000 -0.006 0.000 1.391 285 A HN 0.698 nan 8.150 nan 0.000 0.614 286 R N 0.230 120.717 120.500 -0.022 0.000 2.134 286 R HA -0.157 4.184 4.340 0.001 0.000 0.248 286 R C -1.012 175.152 176.300 -0.227 0.000 1.143 286 R CA 2.458 58.508 56.100 -0.084 0.000 0.957 286 R CB -1.236 29.038 30.300 -0.045 0.000 0.867 286 R HN 0.365 nan 8.270 nan 0.000 0.441 287 P HA -0.088 nan 4.420 nan 0.000 0.226 287 P C 0.713 177.654 177.300 -0.599 0.000 1.153 287 P CA 0.601 63.438 63.100 -0.438 0.000 0.777 287 P CB 0.082 31.492 31.700 -0.483 0.000 0.794 288 L N -0.959 119.897 121.223 -0.612 0.000 2.599 288 L HA 0.061 4.401 4.340 0.001 0.000 0.230 288 L C 1.596 178.242 176.870 -0.374 0.000 1.141 288 L CA 1.016 55.443 54.840 -0.687 0.000 0.877 288 L CB -1.345 40.407 42.059 -0.513 0.000 1.009 288 L HN -0.045 nan 8.230 nan 0.000 0.447 289 L N -1.252 119.810 121.223 -0.268 0.000 2.307 289 L HA 0.067 4.408 4.340 0.001 0.000 0.211 289 L C 2.396 179.196 176.870 -0.117 0.000 1.099 289 L CA 1.267 56.016 54.840 -0.152 0.000 0.816 289 L CB -0.585 41.410 42.059 -0.107 0.000 0.952 289 L HN 0.199 nan 8.230 nan 0.000 0.455 290 R N 0.054 120.478 120.500 -0.127 0.000 2.105 290 R HA 0.090 4.430 4.340 0.001 0.000 0.214 290 R C -0.662 175.607 176.300 -0.052 0.000 1.091 290 R CA 0.736 56.794 56.100 -0.070 0.000 1.007 290 R CB -1.041 29.228 30.300 -0.052 0.000 0.912 290 R HN 0.289 nan 8.270 nan 0.000 0.450 291 P HA -0.150 nan 4.420 nan 0.000 0.217 291 P C 0.991 178.268 177.300 -0.039 0.000 1.148 291 P CA 1.888 64.970 63.100 -0.029 0.000 0.834 291 P CB -0.153 31.521 31.700 -0.043 0.000 0.783 292 A N -0.392 122.382 122.820 -0.075 0.000 1.933 292 A HA -0.149 4.171 4.320 0.001 0.000 0.218 292 A C 2.391 179.959 177.584 -0.027 0.000 1.175 292 A CA 1.392 53.397 52.037 -0.055 0.000 0.628 292 A CB -1.539 17.417 19.000 -0.072 0.000 0.814 292 A HN 0.135 nan 8.150 nan 0.000 0.444 293 L N -0.124 121.085 121.223 -0.024 0.000 1.976 293 L HA -0.185 4.155 4.340 0.001 0.000 0.209 293 L C 2.288 179.159 176.870 0.001 0.000 1.071 293 L CA 1.617 56.452 54.840 -0.007 0.000 0.746 293 L CB -0.728 41.327 42.059 -0.006 0.000 0.890 293 L HN 0.465 nan 8.230 nan 0.000 0.432 294 E N 0.803 121.006 120.200 0.004 0.000 2.510 294 E HA 0.065 4.416 4.350 0.001 0.000 0.202 294 E C 1.056 177.664 176.600 0.013 0.000 1.072 294 E CA 0.513 56.920 56.400 0.012 0.000 0.883 294 E CB -0.397 29.315 29.700 0.020 0.000 0.818 294 E HN 0.513 nan 8.360 nan 0.000 0.548 295 G N 1.046 109.850 108.800 0.007 0.000 2.782 295 G HA2 -0.274 3.686 3.960 0.001 0.000 0.228 295 G HA3 -0.274 3.686 3.960 0.001 0.000 0.228 295 G C 0.694 175.601 174.900 0.013 0.000 1.372 295 G CA -0.129 44.976 45.100 0.008 0.000 0.862 295 G HN 0.325 nan 8.290 nan 0.000 0.547 296 A N -1.152 121.675 122.820 0.012 0.000 2.178 296 A HA 0.120 4.440 4.320 0.001 0.000 0.218 296 A C 2.032 179.628 177.584 0.022 0.000 1.157 296 A CA 2.380 54.425 52.037 0.014 0.000 0.689 296 A CB -0.213 18.794 19.000 0.012 0.000 0.787 296 A HN 0.668 nan 8.150 nan 0.000 0.465 297 E N -0.498 119.716 120.200 0.024 0.000 2.251 297 E HA -0.055 4.296 4.350 0.001 0.000 0.194 297 E C 2.057 178.680 176.600 0.039 0.000 0.964 297 E CA 0.894 57.310 56.400 0.026 0.000 0.868 297 E CB 0.116 29.828 29.700 0.020 0.000 0.828 297 E HN 0.801 nan 8.360 nan 0.000 0.481 298 R N -0.187 120.340 120.500 0.045 0.000 2.300 298 R HA 0.133 4.473 4.340 0.001 0.000 0.199 298 R C 1.817 178.182 176.300 0.108 0.000 0.920 298 R CA 0.368 56.509 56.100 0.069 0.000 1.046 298 R CB -0.265 30.071 30.300 0.061 0.000 0.984 298 R HN -0.145 nan 8.270 nan 0.000 0.493 299 V N 1.204 121.163 119.914 0.075 0.000 2.307 299 V HA -0.155 3.965 4.120 0.001 0.000 0.245 299 V C 2.532 178.702 176.094 0.126 0.000 1.045 299 V CA 1.981 64.328 62.300 0.078 0.000 1.024 299 V CB -0.641 31.190 31.823 0.014 0.000 0.651 299 V HN 0.576 nan 8.190 nan 0.000 0.449 300 A N 0.072 122.940 122.820 0.079 0.000 1.892 300 A HA -0.242 4.079 4.320 0.001 0.000 0.218 300 A C 2.432 180.062 177.584 0.076 0.000 1.188 300 A CA 2.494 54.569 52.037 0.064 0.000 0.631 300 A CB -0.961 18.061 19.000 0.036 0.000 0.822 300 A HN 0.605 nan 8.150 nan 0.000 0.447 301 A N -1.373 121.498 122.820 0.085 0.000 1.849 301 A HA -0.228 4.093 4.320 0.001 0.000 0.217 301 A C 1.913 179.559 177.584 0.103 0.000 1.202 301 A CA 1.808 53.887 52.037 0.070 0.000 0.629 301 A CB -1.338 17.705 19.000 0.071 0.000 0.834 301 A HN 0.825 nan 8.150 nan 0.000 0.447 302 W N 0.453 121.740 121.300 -0.022 0.000 2.278 302 W HA -0.324 4.336 4.660 0.000 0.000 0.336 302 W C 2.184 178.680 176.519 -0.038 0.000 1.322 302 W CA 2.783 60.120 57.345 -0.014 0.000 1.217 302 W CB -0.597 28.856 29.460 -0.011 0.000 1.140 302 W HN 0.379 nan 8.180 nan 0.000 0.465 303 I N 0.125 120.992 120.570 0.495 0.000 2.091 303 I HA -0.357 3.813 4.170 0.001 0.000 0.240 303 I C 2.471 178.544 176.117 -0.074 0.000 1.046 303 I CA 2.052 63.434 61.300 0.136 0.000 1.306 303 I CB -1.691 36.286 38.000 -0.038 0.000 1.018 303 I HN 0.314 nan 8.210 nan 0.000 0.404 304 G N 0.061 108.837 108.800 -0.039 0.000 2.470 304 G HA2 -0.316 3.644 3.960 0.001 0.000 0.220 304 G HA3 -0.316 3.644 3.960 0.001 0.000 0.220 304 G C 1.219 176.078 174.900 -0.069 0.000 1.121 304 G CA 1.215 46.280 45.100 -0.059 0.000 0.766 304 G HN 0.526 nan 8.290 nan 0.000 0.553 305 D N -1.145 119.196 120.400 -0.097 0.000 2.123 305 D HA -0.143 4.498 4.640 0.001 0.000 0.200 305 D C 1.950 178.157 176.300 -0.154 0.000 0.976 305 D CA 0.503 54.413 54.000 -0.149 0.000 0.831 305 D CB -0.307 40.359 40.800 -0.223 0.000 0.974 305 D HN 0.380 nan 8.370 nan 0.000 0.469 306 Y N 0.200 120.291 120.300 -0.348 0.000 2.242 306 Y HA -0.051 4.500 4.550 0.000 0.000 0.291 306 Y C 1.610 177.400 175.900 -0.183 0.000 1.137 306 Y CA 1.145 59.057 58.100 -0.313 0.000 1.181 306 Y CB 0.038 38.312 38.460 -0.310 0.000 0.989 306 Y HN 0.001 nan 8.280 nan 0.000 0.527 307 L N 0.601 121.876 121.223 0.087 0.000 2.179 307 L HA -0.127 4.213 4.340 0.001 0.000 0.208 307 L C 2.545 179.408 176.870 -0.012 0.000 1.096 307 L CA 1.639 56.510 54.840 0.051 0.000 0.779 307 L CB -0.848 41.206 42.059 -0.010 0.000 0.922 307 L HN 0.293 nan 8.230 nan 0.000 0.443 308 E N 1.414 121.586 120.200 -0.046 0.000 2.077 308 E HA -0.287 4.063 4.350 0.001 0.000 0.193 308 E C 1.861 178.422 176.600 -0.066 0.000 0.989 308 E CA 1.801 58.168 56.400 -0.056 0.000 0.800 308 E CB 0.082 29.743 29.700 -0.064 0.000 0.746 308 E HN 0.759 nan 8.360 nan 0.000 0.452 309 E N 0.997 121.135 120.200 -0.103 0.000 2.031 309 E HA -0.219 4.131 4.350 0.001 0.000 0.193 309 E C 2.367 178.903 176.600 -0.106 0.000 0.994 309 E CA 1.107 57.434 56.400 -0.122 0.000 0.800 309 E CB -0.775 28.829 29.700 -0.161 0.000 0.752 309 E HN 0.172 nan 8.360 nan 0.000 0.447 310 L N 1.674 122.817 121.223 -0.133 0.000 2.026 310 L HA -0.333 4.007 4.340 0.001 0.000 0.231 310 L C 2.638 179.514 176.870 0.011 0.000 1.095 310 L CA 2.571 57.384 54.840 -0.046 0.000 0.810 310 L CB -0.989 41.096 42.059 0.043 0.000 0.909 310 L HN 0.267 nan 8.230 nan 0.000 0.444 311 R N -1.559 118.953 120.500 0.020 0.000 2.112 311 R HA -0.211 4.129 4.340 0.001 0.000 0.242 311 R C 2.097 178.443 176.300 0.077 0.000 1.137 311 R CA 2.498 58.622 56.100 0.040 0.000 0.944 311 R CB -0.582 29.722 30.300 0.006 0.000 0.857 311 R HN 0.522 nan 8.270 nan 0.000 0.435 312 T N 0.326 114.910 114.554 0.050 0.000 2.720 312 T HA -0.164 4.187 4.350 0.001 0.000 0.268 312 T C 1.725 176.533 174.700 0.179 0.000 1.037 312 T CA 1.523 63.694 62.100 0.118 0.000 1.144 312 T CB -0.275 68.625 68.868 0.054 0.000 0.864 312 T HN 0.509 nan 8.240 nan 0.000 0.444 313 A N 0.931 123.805 122.820 0.089 0.000 1.897 313 A HA 0.127 4.448 4.320 0.001 0.000 0.215 313 A C 2.312 179.947 177.584 0.085 0.000 1.181 313 A CA 0.858 52.939 52.037 0.073 0.000 0.620 313 A CB -0.754 18.257 19.000 0.018 0.000 0.821 313 A HN 0.447 nan 8.150 nan 0.000 0.443 314 L N -1.716 119.556 121.223 0.082 0.000 2.013 314 L HA -0.228 4.113 4.340 0.001 0.000 0.212 314 L C 2.517 179.451 176.870 0.107 0.000 1.073 314 L CA 2.059 56.946 54.840 0.079 0.000 0.753 314 L CB -0.673 41.433 42.059 0.077 0.000 0.890 314 L HN 0.543 nan 8.230 nan 0.000 0.432 315 F N 0.962 120.922 119.950 0.016 0.000 2.069 315 F HA -0.286 4.241 4.527 0.001 0.000 0.298 315 F C 2.493 178.316 175.800 0.038 0.000 1.113 315 F CA 1.421 59.432 58.000 0.020 0.000 1.214 315 F CB -0.389 38.622 39.000 0.018 0.000 0.978 315 F HN 0.018 nan 8.300 nan 0.000 0.474 316 A N 0.071 122.894 122.820 0.004 0.000 1.997 316 A HA -0.244 4.076 4.320 0.001 0.000 0.221 316 A C 2.011 179.535 177.584 -0.100 0.000 1.172 316 A CA 2.232 54.298 52.037 0.048 0.000 0.645 316 A CB -1.056 18.130 19.000 0.310 0.000 0.813 316 A HN 0.460 nan 8.150 nan 0.000 0.454 317 I N -2.177 118.346 120.570 -0.078 0.000 3.427 317 I HA 0.211 4.381 4.170 0.001 0.000 0.288 317 I C 1.799 177.846 176.117 -0.117 0.000 1.249 317 I CA 0.758 62.022 61.300 -0.059 0.000 1.421 317 I CB -0.092 37.906 38.000 -0.003 0.000 1.086 317 I HN 0.543 nan 8.210 nan 0.000 0.448 318 G N 0.465 109.166 108.800 -0.165 0.000 2.157 318 G HA2 -0.152 3.809 3.960 0.001 0.000 0.239 318 G HA3 -0.152 3.809 3.960 0.001 0.000 0.239 318 G C 0.558 175.413 174.900 -0.076 0.000 0.982 318 G CA 0.092 45.100 45.100 -0.152 0.000 0.650 318 G HN 0.709 nan 8.290 nan 0.000 0.527 319 A N -0.133 122.664 122.820 -0.040 0.000 2.301 319 A HA 0.791 5.111 4.320 0.001 0.000 0.298 319 A C 1.123 178.723 177.584 0.026 0.000 1.185 319 A CA 0.191 52.225 52.037 -0.005 0.000 0.830 319 A CB 0.527 19.529 19.000 0.004 0.000 1.112 319 A HN 0.330 nan 8.150 nan 0.000 0.508 320 R N 0.525 121.042 120.500 0.028 0.000 2.200 320 R HA -0.027 4.314 4.340 0.001 0.000 0.208 320 R C -0.154 176.175 176.300 0.048 0.000 1.033 320 R CA 1.337 57.466 56.100 0.047 0.000 1.000 320 R CB 0.001 30.322 30.300 0.034 0.000 0.906 320 R HN 0.973 nan 8.270 nan 0.000 0.462 321 N N -2.937 115.787 118.700 0.039 0.000 2.853 321 N HA 0.213 4.954 4.740 0.001 0.000 0.258 321 N C -2.607 172.924 175.510 0.035 0.000 1.444 321 N CA -1.539 51.535 53.050 0.039 0.000 0.837 321 N CB 1.104 39.612 38.487 0.035 0.000 1.489 321 N HN -0.431 nan 8.380 nan 0.000 0.529 322 P HA -0.235 nan 4.420 nan 0.000 0.217 322 P C 0.602 177.913 177.300 0.019 0.000 1.158 322 P CA 1.960 65.079 63.100 0.032 0.000 0.887 322 P CB 0.147 31.868 31.700 0.035 0.000 0.792 323 K N -0.503 119.909 120.400 0.019 0.000 2.155 323 K HA -0.144 4.176 4.320 0.001 0.000 0.203 323 K C 2.000 178.604 176.600 0.007 0.000 1.052 323 K CA 0.970 57.264 56.287 0.013 0.000 0.948 323 K CB -0.589 31.922 32.500 0.019 0.000 0.728 323 K HN 0.320 nan 8.250 nan 0.000 0.448 324 E N 0.961 121.167 120.200 0.009 0.000 2.401 324 E HA -0.108 4.242 4.350 0.001 0.000 0.199 324 E C 1.489 178.086 176.600 -0.005 0.000 1.023 324 E CA 0.425 56.826 56.400 0.003 0.000 0.859 324 E CB 0.043 29.747 29.700 0.007 0.000 0.780 324 E HN 0.282 nan 8.360 nan 0.000 0.523 325 A N 0.957 123.775 122.820 -0.003 0.000 2.168 325 A HA -0.074 4.246 4.320 0.001 0.000 0.215 325 A C 1.338 178.907 177.584 -0.025 0.000 1.152 325 A CA 0.060 52.091 52.037 -0.011 0.000 0.716 325 A CB -0.300 18.697 19.000 -0.005 0.000 0.794 325 A HN 0.088 nan 8.150 nan 0.000 0.465 326 R N -0.239 120.246 120.500 -0.025 0.000 2.458 326 R HA 0.307 4.648 4.340 0.001 0.000 0.303 326 R C 1.217 177.492 176.300 -0.041 0.000 1.013 326 R CA 1.162 57.239 56.100 -0.038 0.000 1.026 326 R CB -0.255 30.028 30.300 -0.029 0.000 0.948 326 R HN 0.710 nan 8.270 nan 0.000 0.417 327 G N 3.701 112.466 108.800 -0.059 0.000 2.175 327 G HA2 -0.313 3.647 3.960 0.001 0.000 0.244 327 G HA3 -0.313 3.647 3.960 0.001 0.000 0.244 327 G C 0.593 175.472 174.900 -0.035 0.000 0.982 327 G CA 0.203 45.274 45.100 -0.048 0.000 0.641 327 G HN 0.638 nan 8.290 nan 0.000 0.527 328 R N 0.029 120.508 120.500 -0.035 0.000 3.541 328 R HA 0.544 4.884 4.340 0.001 0.000 0.277 328 R C -0.175 176.120 176.300 -0.007 0.000 1.539 328 R CA 0.343 56.430 56.100 -0.022 0.000 1.338 328 R CB 0.203 30.488 30.300 -0.024 0.000 1.343 328 R HN 0.283 nan 8.270 nan 0.000 0.623 329 V N 0.063 119.975 119.914 -0.004 0.000 3.147 329 V HA 0.365 4.485 4.120 0.001 0.000 0.306 329 V C -1.491 174.648 176.094 0.076 0.000 1.209 329 V CA -0.750 61.572 62.300 0.035 0.000 1.023 329 V CB 2.552 34.373 31.823 -0.003 0.000 1.059 329 V HN 0.467 nan 8.190 nan 0.000 0.435 330 E N 3.311 123.600 120.200 0.148 0.000 2.416 330 E HA 0.563 4.913 4.350 0.001 0.000 0.273 330 E C -1.131 175.615 176.600 0.243 0.000 0.935 330 E CA -1.164 55.333 56.400 0.163 0.000 0.784 330 E CB 2.097 31.849 29.700 0.086 0.000 1.301 330 E HN 0.523 nan 8.360 nan 0.000 0.454 331 R N 1.485 122.087 120.500 0.170 0.000 2.291 331 R HA 0.175 4.515 4.340 0.001 0.000 0.333 331 R C 0.262 176.532 176.300 -0.050 0.000 1.082 331 R CA -0.176 55.920 56.100 -0.007 0.000 0.948 331 R CB 0.909 31.192 30.300 -0.028 0.000 1.009 331 R HN 0.462 nan 8.270 nan 0.000 0.460 332 V N 0.000 119.860 119.914 -0.089 0.000 2.409 332 V HA 0.000 4.120 4.120 0.001 0.000 0.244 332 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 332 V CB 0.000 31.786 31.823 -0.061 0.000 1.184 332 V HN 0.000 nan 8.190 nan 0.000 0.556