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 1nmp_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKNTELEQLI NEKLNSAAIS DYAPNGLQVE GKETVQKIVT GVTASQALLD DATA SEQUENCE EAVRLGADAV IVHHGYFWKG ESPVIRGMKR NRLKTLLAND INLYGWHLPL DATA SEQUENCE DAHPELGNNA QLAALLGITV MGEIEPLVPW GELTMPVPGL ELASWIEARL DATA SEQUENCE GRKPLWCGDT GPEVVQRVAW CTGGGQSFID SAARFGVDAF ITGEVSEQTI DATA SEQUENCE HSAREQGLHF YAAGHHATER GGIRALSEWL NENTDLDVTF IDIPNPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 2.147 122.581 120.400 0.056 0.000 2.298 2 K HA 0.165 4.485 4.320 0.000 0.000 0.280 2 K C 0.668 177.336 176.600 0.113 0.000 1.032 2 K CA -0.234 56.096 56.287 0.073 0.000 0.958 2 K CB 0.611 33.148 32.500 0.061 0.000 0.978 2 K HN 0.699 nan 8.250 nan 0.000 0.472 3 N N 1.456 120.239 118.700 0.138 0.000 2.192 3 N HA -0.209 4.531 4.740 0.000 0.000 0.188 3 N C 1.248 176.910 175.510 0.254 0.000 1.013 3 N CA 2.215 55.406 53.050 0.235 0.000 0.863 3 N CB -0.895 37.700 38.487 0.180 0.000 0.990 3 N HN 0.669 nan 8.380 nan 0.000 0.430 4 T N -3.368 111.279 114.554 0.155 0.000 3.043 4 T HA 0.114 4.464 4.350 0.000 0.000 0.263 4 T C 1.602 176.392 174.700 0.151 0.000 1.094 4 T CA 0.586 62.773 62.100 0.146 0.000 1.127 4 T CB -0.129 68.792 68.868 0.088 0.000 0.905 4 T HN 0.231 nan 8.240 nan 0.000 0.490 5 E N 0.479 120.755 120.200 0.127 0.000 2.076 5 E HA 0.066 4.416 4.350 0.000 0.000 0.190 5 E C 1.925 178.591 176.600 0.109 0.000 0.979 5 E CA 0.623 57.082 56.400 0.099 0.000 0.807 5 E CB -0.164 29.578 29.700 0.070 0.000 0.761 5 E HN 0.315 nan 8.360 nan 0.000 0.454 6 L N 1.519 122.816 121.223 0.123 0.000 2.093 6 L HA -0.160 4.180 4.340 0.000 0.000 0.208 6 L C 2.106 179.059 176.870 0.139 0.000 1.085 6 L CA 1.838 56.721 54.840 0.072 0.000 0.755 6 L CB -0.285 41.776 42.059 0.002 0.000 0.904 6 L HN 0.093 nan 8.230 nan 0.000 0.435 7 E N -0.891 119.501 120.200 0.320 0.000 2.051 7 E HA -0.318 4.032 4.350 0.000 0.000 0.192 7 E C 2.190 178.997 176.600 0.344 0.000 0.991 7 E CA 1.442 58.140 56.400 0.497 0.000 0.799 7 E CB -0.231 29.741 29.700 0.454 0.000 0.748 7 E HN 0.723 nan 8.360 nan 0.000 0.449 8 Q N 0.271 120.200 119.800 0.215 0.000 2.084 8 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 8 Q C 2.374 178.437 176.000 0.104 0.000 0.978 8 Q CA 1.552 57.443 55.803 0.147 0.000 0.844 8 Q CB -0.163 28.638 28.738 0.106 0.000 0.898 8 Q HN 0.374 nan 8.270 nan 0.000 0.426 9 L N 0.330 121.606 121.223 0.089 0.000 2.046 9 L HA -0.125 4.215 4.340 0.000 0.000 0.208 9 L C 1.979 178.845 176.870 -0.007 0.000 1.077 9 L CA 1.654 56.534 54.840 0.067 0.000 0.747 9 L CB -0.192 41.915 42.059 0.080 0.000 0.896 9 L HN 0.336 nan 8.230 nan 0.000 0.432 10 I N -0.802 119.697 120.570 -0.118 0.000 2.500 10 I HA -0.159 4.011 4.170 0.000 0.000 0.252 10 I C 2.018 177.850 176.117 -0.475 0.000 1.142 10 I CA 0.400 61.411 61.300 -0.482 0.000 1.451 10 I CB -0.491 36.893 38.000 -1.025 0.000 1.093 10 I HN 0.304 nan 8.210 nan 0.000 0.430 11 N N 1.272 119.923 118.700 -0.082 0.000 2.069 11 N HA -0.212 4.528 4.740 0.000 0.000 0.191 11 N C 1.744 177.236 175.510 -0.029 0.000 1.031 11 N CA 1.599 54.703 53.050 0.089 0.000 0.852 11 N CB -0.164 38.468 38.487 0.242 0.000 1.018 11 N HN 0.417 nan 8.380 nan 0.000 0.423 12 E N 0.085 120.267 120.200 -0.029 0.000 2.107 12 E HA -0.149 4.201 4.350 0.000 0.000 0.191 12 E C 1.761 178.299 176.600 -0.102 0.000 0.982 12 E CA 0.785 57.166 56.400 -0.032 0.000 0.809 12 E CB 0.018 29.721 29.700 0.005 0.000 0.756 12 E HN 0.159 nan 8.360 nan 0.000 0.459 13 K N 1.233 121.509 120.400 -0.207 0.000 2.097 13 K HA -0.101 4.219 4.320 0.000 0.000 0.206 13 K C 1.483 177.826 176.600 -0.429 0.000 1.049 13 K CA 1.204 57.267 56.287 -0.373 0.000 0.933 13 K CB -0.054 32.010 32.500 -0.725 0.000 0.717 13 K HN 0.097 nan 8.250 nan 0.000 0.442 14 L N 0.630 121.607 121.223 -0.410 0.000 2.607 14 L HA 0.153 4.493 4.340 0.000 0.000 0.228 14 L C -0.248 176.589 176.870 -0.056 0.000 1.123 14 L CA -0.156 54.509 54.840 -0.292 0.000 0.890 14 L CB -0.323 41.490 42.059 -0.411 0.000 1.103 14 L HN 0.239 nan 8.230 nan 0.000 0.468 15 N N -0.238 118.438 118.700 -0.040 0.000 2.721 15 N HA -0.237 4.503 4.740 0.000 0.000 0.249 15 N C 1.356 176.891 175.510 0.042 0.000 1.072 15 N CA 1.014 54.071 53.050 0.012 0.000 0.710 15 N CB -1.129 37.370 38.487 0.020 0.000 0.993 15 N HN 0.331 nan 8.380 nan 0.000 0.547 16 S N 0.147 115.889 115.700 0.070 0.000 2.359 16 S HA -0.063 4.407 4.470 0.000 0.000 0.224 16 S C 2.046 176.719 174.600 0.123 0.000 1.035 16 S CA 1.480 59.773 58.200 0.155 0.000 1.018 16 S CB -0.044 63.363 63.200 0.345 0.000 0.876 16 S HN 0.603 nan 8.310 nan 0.000 0.448 17 A N 0.825 123.706 122.820 0.102 0.000 2.024 17 A HA 0.209 4.530 4.320 0.000 0.000 0.220 17 A C 1.819 179.432 177.584 0.049 0.000 1.164 17 A CA 1.590 53.671 52.037 0.073 0.000 0.643 17 A CB -0.879 18.158 19.000 0.062 0.000 0.806 17 A HN 0.813 nan 8.150 nan 0.000 0.451 18 A N -0.465 122.380 122.820 0.042 0.000 2.929 18 A HA 0.594 4.914 4.320 0.000 0.000 0.279 18 A C 0.047 177.646 177.584 0.024 0.000 1.418 18 A CA -0.109 51.944 52.037 0.027 0.000 1.035 18 A CB -0.633 18.379 19.000 0.019 0.000 1.047 18 A HN 0.354 nan 8.150 nan 0.000 0.609 19 I N 0.868 121.457 120.570 0.032 0.000 2.563 19 I HA 0.122 4.292 4.170 0.000 0.000 0.285 19 I C -0.310 175.817 176.117 0.018 0.000 1.123 19 I CA -0.375 60.941 61.300 0.026 0.000 1.059 19 I CB 2.296 40.323 38.000 0.045 0.000 1.229 19 I HN 0.220 nan 8.210 nan 0.000 0.442 20 S N 4.007 119.702 115.700 -0.008 0.000 2.549 20 S HA 0.381 4.851 4.470 0.000 0.000 0.279 20 S C -0.531 174.032 174.600 -0.062 0.000 1.321 20 S CA -0.575 57.606 58.200 -0.032 0.000 1.054 20 S CB 1.587 64.758 63.200 -0.048 0.000 0.899 20 S HN 0.524 nan 8.310 nan 0.000 0.497 21 D N -0.449 119.921 120.400 -0.051 0.000 2.566 21 D HA 0.334 4.974 4.640 0.000 0.000 0.254 21 D C -0.408 175.878 176.300 -0.023 0.000 1.090 21 D CA -0.714 53.272 54.000 -0.024 0.000 1.034 21 D CB 1.050 41.916 40.800 0.110 0.000 1.434 21 D HN 0.518 nan 8.370 nan 0.000 0.509 22 Y N -0.283 120.161 120.300 0.241 0.000 2.466 22 Y HA 0.481 5.031 4.550 0.000 0.000 0.272 22 Y C 0.723 176.679 175.900 0.094 0.000 1.169 22 Y CA 0.081 58.325 58.100 0.240 0.000 1.285 22 Y CB 0.484 39.199 38.460 0.426 0.000 1.078 22 Y HN 0.318 nan 8.280 nan 0.000 0.523 23 A N -0.803 122.032 122.820 0.024 0.000 2.599 23 A HA 0.641 4.961 4.320 0.000 0.000 0.290 23 A C -3.015 174.454 177.584 -0.193 0.000 1.101 23 A CA -1.709 50.167 52.037 -0.269 0.000 0.674 23 A CB 0.520 18.878 19.000 -1.070 0.000 1.277 23 A HN -0.180 nan 8.150 nan 0.000 0.419 24 P HA 0.234 nan 4.420 nan 0.000 0.271 24 P C -0.883 176.291 177.300 -0.210 0.000 1.226 24 P CA -0.070 62.948 63.100 -0.137 0.000 0.765 24 P CB 0.341 31.991 31.700 -0.085 0.000 0.835 25 N N 2.434 121.024 118.700 -0.184 0.000 2.479 25 N HA 0.559 5.299 4.740 0.000 0.000 0.285 25 N C 0.812 176.022 175.510 -0.499 0.000 1.075 25 N CA 0.462 53.311 53.050 -0.334 0.000 0.967 25 N CB 1.492 39.916 38.487 -0.106 0.000 1.137 25 N HN 0.649 nan 8.380 nan 0.000 0.472 26 G N 0.808 108.978 108.800 -1.050 0.000 2.341 26 G HA2 -0.173 3.787 3.960 0.000 0.000 0.196 26 G HA3 -0.173 3.787 3.960 0.000 0.000 0.196 26 G C -0.965 173.599 174.900 -0.560 0.000 1.231 26 G CA -0.866 43.700 45.100 -0.890 0.000 1.155 26 G HN 0.486 nan 8.290 nan 0.000 0.529 27 L N 1.975 123.025 121.223 -0.289 0.000 2.456 27 L HA 0.246 4.587 4.340 0.000 0.000 0.277 27 L C 1.672 178.368 176.870 -0.289 0.000 1.124 27 L CA 0.162 54.737 54.840 -0.442 0.000 0.880 27 L CB 0.700 42.549 42.059 -0.351 0.000 1.192 27 L HN 0.774 nan 8.230 nan 0.000 0.463 28 Q N 2.909 122.554 119.800 -0.258 0.000 2.324 28 Q HA 0.132 4.472 4.340 0.000 0.000 0.207 28 Q C -0.442 175.600 176.000 0.070 0.000 0.928 28 Q CA 0.529 56.315 55.803 -0.029 0.000 0.890 28 Q CB 0.992 29.726 28.738 -0.005 0.000 1.001 28 Q HN 0.478 nan 8.270 nan 0.000 0.517 29 V N 1.621 121.503 119.914 -0.053 0.000 2.443 29 V HA 0.199 4.319 4.120 0.000 0.000 0.293 29 V C -0.496 175.538 176.094 -0.101 0.000 1.021 29 V CA -0.762 61.540 62.300 0.002 0.000 0.848 29 V CB 1.792 33.659 31.823 0.074 0.000 0.998 29 V HN 0.137 nan 8.190 nan 0.000 0.424 30 E N 2.431 122.583 120.200 -0.081 0.000 2.366 30 E HA 0.589 4.939 4.350 0.000 0.000 0.266 30 E C 0.284 176.854 176.600 -0.050 0.000 1.051 30 E CA 0.340 56.684 56.400 -0.094 0.000 0.884 30 E CB 1.627 31.287 29.700 -0.067 0.000 1.006 30 E HN 0.847 nan 8.360 nan 0.000 0.417 31 G N 2.368 111.143 108.800 -0.042 0.000 3.195 31 G HA2 0.209 4.169 3.960 0.000 0.000 0.217 31 G HA3 0.209 4.169 3.960 0.000 0.000 0.217 31 G C -1.024 173.881 174.900 0.009 0.000 1.166 31 G CA -0.706 44.391 45.100 -0.006 0.000 0.812 31 G HN 0.614 nan 8.290 nan 0.000 0.617 32 K N 0.413 120.827 120.400 0.025 0.000 2.414 32 K HA 0.145 4.465 4.320 0.000 0.000 0.272 32 K C 0.593 177.217 176.600 0.039 0.000 0.993 32 K CA 0.280 56.585 56.287 0.030 0.000 0.964 32 K CB 1.770 34.290 32.500 0.034 0.000 0.925 32 K HN 0.568 nan 8.250 nan 0.000 0.487 33 E N 1.492 121.713 120.200 0.035 0.000 2.153 33 E HA -0.101 4.250 4.350 0.000 0.000 0.194 33 E C -0.255 176.378 176.600 0.056 0.000 0.988 33 E CA 0.902 57.328 56.400 0.043 0.000 0.811 33 E CB 0.267 29.987 29.700 0.033 0.000 0.746 33 E HN 0.666 nan 8.360 nan 0.000 0.466 34 T N 0.833 115.416 114.554 0.049 0.000 2.749 34 T HA 0.338 4.688 4.350 0.000 0.000 0.287 34 T C -0.833 173.903 174.700 0.060 0.000 0.970 34 T CA -0.421 61.709 62.100 0.050 0.000 0.980 34 T CB 1.498 70.388 68.868 0.036 0.000 0.924 34 T HN -0.187 nan 8.240 nan 0.000 0.456 35 V N 4.756 124.712 119.914 0.070 0.000 2.417 35 V HA 0.409 4.529 4.120 0.000 0.000 0.291 35 V C 0.440 176.564 176.094 0.050 0.000 1.024 35 V CA -0.386 61.961 62.300 0.078 0.000 0.861 35 V CB 1.683 33.575 31.823 0.115 0.000 0.985 35 V HN 0.831 nan 8.190 nan 0.000 0.436 36 Q N 3.854 123.680 119.800 0.044 0.000 2.536 36 Q HA 0.275 4.615 4.340 0.000 0.000 0.212 36 Q C 0.632 176.648 176.000 0.026 0.000 0.743 36 Q CA 0.572 56.391 55.803 0.027 0.000 0.929 36 Q CB 0.423 29.174 28.738 0.021 0.000 1.313 36 Q HN 0.592 nan 8.270 nan 0.000 0.524 37 K N 0.886 121.307 120.400 0.035 0.000 2.234 37 K HA 0.520 4.840 4.320 0.000 0.000 0.277 37 K C -1.213 175.418 176.600 0.051 0.000 1.038 37 K CA -0.409 55.900 56.287 0.036 0.000 0.888 37 K CB 0.540 33.060 32.500 0.032 0.000 1.091 37 K HN 0.160 nan 8.250 nan 0.000 0.467 38 I N 3.785 124.386 120.570 0.051 0.000 2.509 38 I HA 0.283 4.453 4.170 0.000 0.000 0.293 38 I C -0.725 175.435 176.117 0.073 0.000 1.020 38 I CA -0.905 60.437 61.300 0.070 0.000 1.088 38 I CB 2.057 40.093 38.000 0.060 0.000 1.267 38 I HN 0.239 nan 8.210 nan 0.000 0.430 39 V N 4.397 124.361 119.914 0.084 0.000 2.581 39 V HA 0.736 4.856 4.120 0.000 0.000 0.303 39 V C -0.014 176.147 176.094 0.112 0.000 1.041 39 V CA -0.204 62.143 62.300 0.078 0.000 0.907 39 V CB 2.261 34.117 31.823 0.054 0.000 0.994 39 V HN 0.933 nan 8.190 nan 0.000 0.442 40 T N 1.582 116.218 114.554 0.137 0.000 2.887 40 T HA 0.970 5.320 4.350 0.000 0.000 0.292 40 T C -0.293 174.541 174.700 0.223 0.000 1.087 40 T CA -0.171 62.056 62.100 0.211 0.000 1.009 40 T CB 2.136 71.167 68.868 0.271 0.000 1.203 40 T HN 1.334 nan 8.240 nan 0.000 0.518 41 G N -0.350 108.632 108.800 0.303 0.000 2.441 41 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 41 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 41 G C 0.201 175.317 174.900 0.360 0.000 1.393 41 G CA -0.062 45.221 45.100 0.305 0.000 0.796 41 G HN 0.804 nan 8.290 nan 0.000 0.494 42 V N -0.227 119.910 119.914 0.372 0.000 2.358 42 V HA 0.119 4.240 4.120 0.000 0.000 0.246 42 V C 1.333 177.669 176.094 0.404 0.000 1.047 42 V CA 2.218 64.734 62.300 0.359 0.000 1.035 42 V CB -0.409 31.607 31.823 0.321 0.000 0.658 42 V HN 0.756 nan 8.190 nan 0.000 0.452 43 T N -0.582 114.178 114.554 0.343 0.000 2.912 43 T HA 0.630 4.980 4.350 0.000 0.000 0.299 43 T C -0.209 174.612 174.700 0.201 0.000 1.052 43 T CA 0.073 62.356 62.100 0.305 0.000 0.996 43 T CB 1.758 70.789 68.868 0.272 0.000 1.070 43 T HN 0.234 nan 8.240 nan 0.000 0.465 44 A N 2.643 125.559 122.820 0.160 0.000 3.077 44 A HA 0.506 4.826 4.320 0.000 0.000 0.255 44 A C 0.992 178.698 177.584 0.203 0.000 1.728 44 A CA -0.618 51.483 52.037 0.107 0.000 1.383 44 A CB -1.026 17.906 19.000 -0.114 0.000 1.097 44 A HN 0.787 nan 8.150 nan 0.000 0.634 45 S N -0.307 115.485 115.700 0.152 0.000 2.645 45 S HA 0.245 4.715 4.470 0.000 0.000 0.266 45 S C 1.022 175.682 174.600 0.100 0.000 1.258 45 S CA -0.073 58.199 58.200 0.120 0.000 0.990 45 S CB 0.801 64.046 63.200 0.075 0.000 0.967 45 S HN 0.523 nan 8.310 nan 0.000 0.556 46 Q N 0.934 120.775 119.800 0.067 0.000 2.124 46 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 46 Q C 2.144 178.169 176.000 0.040 0.000 0.977 46 Q CA 2.034 57.868 55.803 0.052 0.000 0.850 46 Q CB -1.045 27.709 28.738 0.027 0.000 0.901 46 Q HN 0.914 nan 8.270 nan 0.000 0.429 47 A N 0.288 123.126 122.820 0.030 0.000 1.933 47 A HA -0.167 4.153 4.320 0.000 0.000 0.218 47 A C 2.075 179.673 177.584 0.023 0.000 1.175 47 A CA 1.336 53.383 52.037 0.018 0.000 0.628 47 A CB -0.796 18.207 19.000 0.005 0.000 0.814 47 A HN 0.505 nan 8.150 nan 0.000 0.444 48 L N -1.064 120.182 121.223 0.038 0.000 1.994 48 L HA -0.156 4.184 4.340 0.000 0.000 0.208 48 L C 2.445 179.340 176.870 0.042 0.000 1.071 48 L CA 1.390 56.253 54.840 0.039 0.000 0.745 48 L CB -0.424 41.673 42.059 0.063 0.000 0.892 48 L HN 0.314 nan 8.230 nan 0.000 0.431 49 L N 0.067 121.324 121.223 0.057 0.000 2.042 49 L HA -0.284 4.056 4.340 0.000 0.000 0.210 49 L C 2.253 179.148 176.870 0.043 0.000 1.076 49 L CA 1.735 56.610 54.840 0.059 0.000 0.749 49 L CB -1.145 40.961 42.059 0.077 0.000 0.893 49 L HN 0.271 nan 8.230 nan 0.000 0.432 50 D N -0.857 119.564 120.400 0.035 0.000 2.144 50 D HA -0.155 4.485 4.640 0.000 0.000 0.199 50 D C 2.182 178.494 176.300 0.019 0.000 0.984 50 D CA 0.759 54.774 54.000 0.024 0.000 0.834 50 D CB 0.084 40.895 40.800 0.018 0.000 0.955 50 D HN 0.287 nan 8.370 nan 0.000 0.465 51 E N 0.513 120.722 120.200 0.015 0.000 2.110 51 E HA -0.108 4.242 4.350 0.000 0.000 0.193 51 E C 2.068 178.677 176.600 0.016 0.000 0.988 51 E CA 0.751 57.156 56.400 0.008 0.000 0.804 51 E CB -0.236 29.461 29.700 -0.004 0.000 0.745 51 E HN 0.205 nan 8.360 nan 0.000 0.458 52 A N 0.961 123.797 122.820 0.026 0.000 1.892 52 A HA -0.183 4.137 4.320 0.000 0.000 0.218 52 A C 2.633 180.236 177.584 0.032 0.000 1.188 52 A CA 1.788 53.846 52.037 0.035 0.000 0.631 52 A CB -0.806 18.222 19.000 0.047 0.000 0.822 52 A HN 0.147 nan 8.150 nan 0.000 0.447 53 V N -0.109 119.822 119.914 0.030 0.000 2.261 53 V HA -0.256 3.864 4.120 0.000 0.000 0.246 53 V C 2.660 178.766 176.094 0.020 0.000 1.047 53 V CA 2.292 64.608 62.300 0.026 0.000 1.015 53 V CB -0.783 31.055 31.823 0.025 0.000 0.642 53 V HN 0.670 nan 8.190 nan 0.000 0.446 54 R N -0.288 120.222 120.500 0.017 0.000 2.117 54 R HA -0.157 4.183 4.340 0.000 0.000 0.243 54 R C 1.988 178.295 176.300 0.013 0.000 1.143 54 R CA 1.654 57.762 56.100 0.012 0.000 0.968 54 R CB -0.234 30.071 30.300 0.008 0.000 0.863 54 R HN 0.463 nan 8.270 nan 0.000 0.444 55 L N -0.312 120.920 121.223 0.015 0.000 2.591 55 L HA 0.190 4.530 4.340 0.000 0.000 0.228 55 L C 0.994 177.876 176.870 0.020 0.000 1.133 55 L CA 0.412 55.261 54.840 0.015 0.000 0.880 55 L CB 0.338 42.406 42.059 0.015 0.000 1.033 55 L HN 0.539 nan 8.230 nan 0.000 0.450 56 G N 0.781 109.594 108.800 0.022 0.000 2.249 56 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 56 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 56 G C 0.416 175.335 174.900 0.031 0.000 1.036 56 G CA 0.216 45.331 45.100 0.025 0.000 0.824 56 G HN 0.509 nan 8.290 nan 0.000 0.504 57 A N -0.688 122.154 122.820 0.037 0.000 2.366 57 A HA 0.589 4.909 4.320 0.000 0.000 0.249 57 A C 1.143 178.761 177.584 0.056 0.000 1.084 57 A CA 0.545 52.611 52.037 0.048 0.000 0.794 57 A CB 0.445 19.479 19.000 0.055 0.000 1.034 57 A HN 0.211 nan 8.150 nan 0.000 0.491 58 D N -0.197 120.243 120.400 0.068 0.000 2.366 58 D HA 0.373 5.013 4.640 0.000 0.000 0.205 58 D C 0.447 176.813 176.300 0.111 0.000 1.022 58 D CA 1.453 55.500 54.000 0.078 0.000 0.868 58 D CB 0.471 41.317 40.800 0.076 0.000 0.953 58 D HN 0.707 nan 8.370 nan 0.000 0.514 59 A N -0.004 122.894 122.820 0.130 0.000 2.612 59 A HA 0.596 4.916 4.320 0.000 0.000 0.293 59 A C -1.479 176.210 177.584 0.175 0.000 1.075 59 A CA -0.528 51.628 52.037 0.199 0.000 0.680 59 A CB 1.753 20.944 19.000 0.319 0.000 1.279 59 A HN -0.107 nan 8.150 nan 0.000 0.411 60 V N 1.306 121.347 119.914 0.211 0.000 2.709 60 V HA 0.575 4.695 4.120 0.000 0.000 0.308 60 V C -0.881 175.356 176.094 0.238 0.000 1.062 60 V CA -0.224 62.178 62.300 0.170 0.000 0.901 60 V CB 1.684 33.570 31.823 0.106 0.000 1.003 60 V HN 0.711 nan 8.190 nan 0.000 0.425 61 I N 5.303 126.003 120.570 0.217 0.000 2.498 61 I HA 0.738 4.908 4.170 0.000 0.000 0.290 61 I C -0.398 175.861 176.117 0.237 0.000 1.032 61 I CA -0.796 60.664 61.300 0.268 0.000 1.073 61 I CB 2.049 40.207 38.000 0.263 0.000 1.251 61 I HN 0.528 nan 8.210 nan 0.000 0.426 62 V N 1.275 121.326 119.914 0.228 0.000 3.156 62 V HA 0.479 4.599 4.120 0.000 0.000 0.311 62 V C 0.208 176.471 176.094 0.282 0.000 1.208 62 V CA -0.387 62.054 62.300 0.235 0.000 1.063 62 V CB 1.841 33.772 31.823 0.180 0.000 1.098 62 V HN 0.788 nan 8.190 nan 0.000 0.452 63 H N -0.078 119.082 119.070 0.151 0.000 2.431 63 H HA 0.328 4.884 4.556 0.000 0.000 0.295 63 H C 0.485 175.874 175.328 0.100 0.000 1.038 63 H CA 1.497 57.595 56.048 0.082 0.000 1.360 63 H CB -0.076 29.640 29.762 -0.075 0.000 1.433 63 H HN 0.819 nan 8.280 nan 0.000 0.536 64 H N 0.180 119.391 119.070 0.236 0.000 2.673 64 H HA 0.438 4.994 4.556 0.000 0.000 0.293 64 H C 0.567 176.034 175.328 0.231 0.000 1.065 64 H CA -0.138 56.077 56.048 0.279 0.000 1.236 64 H CB 1.410 31.297 29.762 0.208 0.000 1.389 64 H HN 0.468 nan 8.280 nan 0.000 0.481 65 G N 1.567 110.474 108.800 0.177 0.000 2.829 65 G HA2 0.156 4.116 3.960 0.000 0.000 0.173 65 G HA3 0.156 4.116 3.960 0.000 0.000 0.173 65 G C -0.818 174.026 174.900 -0.092 0.000 1.476 65 G CA -0.088 44.885 45.100 -0.212 0.000 1.072 65 G HN 0.327 nan 8.290 nan 0.000 0.577 66 Y N -2.258 117.727 120.300 -0.524 0.000 2.782 66 Y HA 0.578 5.128 4.550 0.000 0.000 0.329 66 Y C 0.122 175.415 175.900 -1.011 0.000 1.192 66 Y CA -2.073 55.567 58.100 -0.766 0.000 1.216 66 Y CB -0.083 37.592 38.460 -1.309 0.000 1.447 66 Y HN 0.309 nan 8.280 nan 0.000 0.616 67 F N -2.210 117.742 119.950 0.002 0.000 2.985 67 F HA -0.221 4.306 4.527 0.000 0.000 0.303 67 F C -1.065 174.596 175.800 -0.232 0.000 0.976 67 F CA -0.768 57.171 58.000 -0.102 0.000 1.013 67 F CB -2.483 36.440 39.000 -0.128 0.000 1.060 67 F HN 0.308 nan 8.300 nan 0.000 0.780 68 W N 0.694 122.072 121.300 0.131 0.000 2.251 68 W HA 0.572 5.232 4.660 0.000 0.000 0.329 68 W C 0.908 177.493 176.519 0.111 0.000 1.234 68 W CA -0.888 56.514 57.345 0.095 0.000 1.228 68 W CB 0.391 29.862 29.460 0.018 0.000 1.135 68 W HN -0.072 nan 8.180 nan 0.000 0.576 69 K N 1.511 122.101 120.400 0.315 0.000 2.491 69 K HA 0.282 4.602 4.320 0.000 0.000 0.279 69 K C 0.981 177.701 176.600 0.201 0.000 1.026 69 K CA 1.580 58.004 56.287 0.228 0.000 1.070 69 K CB 0.014 32.664 32.500 0.250 0.000 0.887 69 K HN 0.689 nan 8.250 nan 0.000 0.481 70 G N 2.571 111.457 108.800 0.144 0.000 2.279 70 G HA2 -0.270 3.690 3.960 0.000 0.000 0.223 70 G HA3 -0.270 3.690 3.960 0.000 0.000 0.223 70 G C 0.134 175.095 174.900 0.101 0.000 1.015 70 G CA 0.159 45.325 45.100 0.111 0.000 0.621 70 G HN 0.661 nan 8.290 nan 0.000 0.506 71 E N 1.391 121.673 120.200 0.136 0.000 2.415 71 E HA 0.424 4.774 4.350 0.000 0.000 0.262 71 E C 0.572 177.227 176.600 0.091 0.000 1.038 71 E CA 0.370 56.842 56.400 0.120 0.000 0.921 71 E CB 0.495 30.304 29.700 0.181 0.000 0.950 71 E HN 0.218 nan 8.360 nan 0.000 0.438 72 S N 3.119 118.857 115.700 0.064 0.000 2.549 72 S HA 0.092 4.562 4.470 0.000 0.000 0.283 72 S C -1.783 172.854 174.600 0.062 0.000 1.320 72 S CA -1.258 56.971 58.200 0.048 0.000 1.058 72 S CB 0.759 63.976 63.200 0.028 0.000 0.882 72 S HN 0.395 nan 8.310 nan 0.000 0.498 73 P HA 0.076 nan 4.420 nan 0.000 0.224 73 P C -0.165 177.161 177.300 0.044 0.000 1.157 73 P CA 0.031 63.164 63.100 0.055 0.000 0.799 73 P CB -0.022 31.692 31.700 0.024 0.000 0.809 74 V N 1.380 121.310 119.914 0.027 0.000 2.872 74 V HA -0.150 3.970 4.120 0.000 0.000 0.302 74 V C 0.904 177.008 176.094 0.017 0.000 1.166 74 V CA 1.009 63.319 62.300 0.016 0.000 1.298 74 V CB -0.293 31.535 31.823 0.009 0.000 0.894 74 V HN 0.048 nan 8.190 nan 0.000 0.509 75 I N 6.655 127.232 120.570 0.011 0.000 2.361 75 I HA 0.461 4.631 4.170 0.000 0.000 0.282 75 I C 0.377 176.489 176.117 -0.008 0.000 1.075 75 I CA -0.005 61.298 61.300 0.005 0.000 1.205 75 I CB 0.132 38.142 38.000 0.016 0.000 1.406 75 I HN 0.637 nan 8.210 nan 0.000 0.481 76 R N 2.967 123.456 120.500 -0.018 0.000 2.799 76 R HA 0.693 5.033 4.340 0.000 0.000 0.270 76 R C 0.480 176.761 176.300 -0.031 0.000 1.010 76 R CA -0.449 55.639 56.100 -0.019 0.000 0.916 76 R CB 1.865 32.156 30.300 -0.014 0.000 1.228 76 R HN 0.618 nan 8.270 nan 0.000 0.469 77 G N 1.335 110.118 108.800 -0.027 0.000 2.611 77 G HA2 -0.415 3.545 3.960 0.000 0.000 0.301 77 G HA3 -0.415 3.545 3.960 0.000 0.000 0.301 77 G C 0.867 175.740 174.900 -0.045 0.000 1.233 77 G CA 0.818 45.898 45.100 -0.033 0.000 0.993 77 G HN 0.598 nan 8.290 nan 0.000 0.553 78 M N 0.252 119.818 119.600 -0.058 0.000 2.106 78 M HA -0.118 4.362 4.480 0.000 0.000 0.259 78 M C 2.670 178.898 176.300 -0.121 0.000 1.068 78 M CA 2.606 57.859 55.300 -0.078 0.000 1.100 78 M CB -0.440 32.109 32.600 -0.085 0.000 1.351 78 M HN 0.559 nan 8.290 nan 0.000 0.404 79 K N -0.397 119.916 120.400 -0.146 0.000 2.097 79 K HA -0.171 4.149 4.320 0.000 0.000 0.205 79 K C 2.060 178.589 176.600 -0.119 0.000 1.050 79 K CA 1.240 57.402 56.287 -0.207 0.000 0.938 79 K CB -0.386 32.019 32.500 -0.159 0.000 0.718 79 K HN 0.379 nan 8.250 nan 0.000 0.442 80 R N 1.431 121.892 120.500 -0.064 0.000 2.075 80 R HA -0.111 4.229 4.340 0.000 0.000 0.232 80 R C 1.732 178.020 176.300 -0.021 0.000 1.126 80 R CA 1.554 57.636 56.100 -0.029 0.000 0.963 80 R CB -0.128 30.161 30.300 -0.018 0.000 0.858 80 R HN 0.146 nan 8.270 nan 0.000 0.435 81 N N 0.823 119.506 118.700 -0.028 0.000 2.120 81 N HA -0.149 4.591 4.740 0.000 0.000 0.188 81 N C 1.847 177.358 175.510 0.002 0.000 1.024 81 N CA 1.370 54.413 53.050 -0.011 0.000 0.852 81 N CB -0.323 38.156 38.487 -0.014 0.000 1.003 81 N HN 0.308 nan 8.380 nan 0.000 0.424 82 R N 0.691 121.181 120.500 -0.016 0.000 2.070 82 R HA 0.034 4.375 4.340 0.000 0.000 0.232 82 R C 2.408 178.755 176.300 0.079 0.000 1.138 82 R CA 0.957 57.073 56.100 0.026 0.000 0.936 82 R CB -0.465 29.788 30.300 -0.078 0.000 0.839 82 R HN 0.179 nan 8.270 nan 0.000 0.429 83 L N 0.742 121.990 121.223 0.042 0.000 2.046 83 L HA -0.195 4.146 4.340 0.000 0.000 0.208 83 L C 2.664 179.574 176.870 0.068 0.000 1.077 83 L CA 1.383 56.279 54.840 0.093 0.000 0.747 83 L CB -0.496 41.607 42.059 0.074 0.000 0.896 83 L HN 0.238 nan 8.230 nan 0.000 0.432 84 K N 0.046 120.470 120.400 0.040 0.000 2.009 84 K HA -0.187 4.133 4.320 0.000 0.000 0.210 84 K C 2.025 178.648 176.600 0.039 0.000 1.049 84 K CA 2.086 58.393 56.287 0.033 0.000 0.929 84 K CB -0.110 32.402 32.500 0.020 0.000 0.714 84 K HN 0.190 nan 8.250 nan 0.000 0.440 85 T N 1.920 116.499 114.554 0.042 0.000 2.699 85 T HA -0.173 4.177 4.350 0.000 0.000 0.268 85 T C 1.834 176.566 174.700 0.052 0.000 1.036 85 T CA 1.609 63.736 62.100 0.045 0.000 1.147 85 T CB -0.180 68.718 68.868 0.049 0.000 0.862 85 T HN 0.156 nan 8.240 nan 0.000 0.446 86 L N -0.023 121.241 121.223 0.070 0.000 2.005 86 L HA 0.005 4.345 4.340 0.000 0.000 0.207 86 L C 2.521 179.421 176.870 0.050 0.000 1.072 86 L CA 1.131 56.011 54.840 0.066 0.000 0.744 86 L CB -0.510 41.603 42.059 0.089 0.000 0.895 86 L HN 0.216 nan 8.230 nan 0.000 0.433 87 L N -0.519 120.735 121.223 0.051 0.000 2.027 87 L HA -0.172 4.168 4.340 0.000 0.000 0.206 87 L C 2.798 179.686 176.870 0.030 0.000 1.074 87 L CA 1.161 56.024 54.840 0.038 0.000 0.745 87 L CB -0.740 41.343 42.059 0.039 0.000 0.898 87 L HN 0.238 nan 8.230 nan 0.000 0.433 88 A N -0.264 122.574 122.820 0.029 0.000 2.070 88 A HA -0.156 4.164 4.320 0.000 0.000 0.220 88 A C 1.800 179.398 177.584 0.023 0.000 1.159 88 A CA 1.566 53.617 52.037 0.023 0.000 0.656 88 A CB -0.391 18.622 19.000 0.022 0.000 0.800 88 A HN 0.495 nan 8.150 nan 0.000 0.453 89 N N -0.383 118.333 118.700 0.027 0.000 2.205 89 N HA 0.043 4.783 4.740 0.000 0.000 0.201 89 N C -0.804 174.723 175.510 0.028 0.000 1.128 89 N CA 0.471 53.538 53.050 0.027 0.000 0.867 89 N CB 0.422 38.927 38.487 0.030 0.000 0.996 89 N HN 0.270 nan 8.380 nan 0.000 0.503 90 D N 0.825 121.242 120.400 0.027 0.000 2.800 90 D HA -0.161 4.479 4.640 0.000 0.000 0.232 90 D C -0.239 176.079 176.300 0.030 0.000 1.137 90 D CA 0.678 54.693 54.000 0.025 0.000 0.718 90 D CB -1.578 39.236 40.800 0.024 0.000 1.084 90 D HN 0.405 nan 8.370 nan 0.000 0.432 91 I N 0.675 121.266 120.570 0.034 0.000 2.385 91 I HA 0.119 4.289 4.170 0.000 0.000 0.294 91 I C 1.015 177.146 176.117 0.024 0.000 0.988 91 I CA -0.569 60.757 61.300 0.042 0.000 1.265 91 I CB 0.921 38.951 38.000 0.050 0.000 1.388 91 I HN -0.171 nan 8.210 nan 0.000 0.480 92 N N 5.588 124.305 118.700 0.028 0.000 2.514 92 N HA 0.281 5.021 4.740 0.000 0.000 0.277 92 N C -0.962 174.509 175.510 -0.065 0.000 1.126 92 N CA -0.388 52.625 53.050 -0.060 0.000 0.978 92 N CB 1.921 40.410 38.487 0.002 0.000 1.106 92 N HN 0.261 nan 8.380 nan 0.000 0.461 93 L N 3.941 125.045 121.223 -0.199 0.000 2.325 93 L HA 0.445 4.785 4.340 0.000 0.000 0.281 93 L C -1.623 175.088 176.870 -0.265 0.000 1.004 93 L CA -0.623 54.134 54.840 -0.137 0.000 0.823 93 L CB 0.561 42.506 42.059 -0.191 0.000 1.236 93 L HN 0.378 nan 8.230 nan 0.000 0.415 94 Y N 3.079 123.322 120.300 -0.095 0.000 2.429 94 Y HA 0.809 5.359 4.550 0.000 0.000 0.342 94 Y C 0.724 176.477 175.900 -0.245 0.000 1.004 94 Y CA -0.677 57.297 58.100 -0.210 0.000 1.075 94 Y CB 2.487 40.913 38.460 -0.056 0.000 1.214 94 Y HN 0.733 nan 8.280 nan 0.000 0.455 95 G N 2.057 110.664 108.800 -0.322 0.000 2.662 95 G HA2 0.452 4.412 3.960 0.000 0.000 0.302 95 G HA3 0.452 4.412 3.960 0.000 0.000 0.302 95 G C -2.143 172.558 174.900 -0.332 0.000 1.389 95 G CA -0.567 44.419 45.100 -0.190 0.000 0.998 95 G HN 0.504 nan 8.290 nan 0.000 0.502 96 W N 2.769 124.134 121.300 0.110 0.000 2.554 96 W HA 0.353 5.013 4.660 0.000 0.000 0.324 96 W C 0.007 176.660 176.519 0.224 0.000 1.018 96 W CA -0.579 56.843 57.345 0.127 0.000 1.243 96 W CB 1.861 31.378 29.460 0.094 0.000 1.345 96 W HN 0.799 nan 8.180 nan 0.000 0.441 97 H N 2.118 121.313 119.070 0.208 0.000 2.560 97 H HA 0.101 4.657 4.556 0.000 0.000 0.324 97 H C 1.826 177.360 175.328 0.343 0.000 1.329 97 H CA 0.472 56.615 56.048 0.159 0.000 2.007 97 H CB 0.184 30.037 29.762 0.152 0.000 1.551 97 H HN 0.300 nan 8.280 nan 0.000 0.623 98 L N 0.483 121.685 121.223 -0.035 0.000 2.127 98 L HA -0.117 4.223 4.340 0.000 0.000 0.211 98 L C -0.699 176.219 176.870 0.081 0.000 1.089 98 L CA 0.918 55.729 54.840 -0.048 0.000 0.757 98 L CB -1.479 40.576 42.059 -0.006 0.000 0.899 98 L HN 0.380 nan 8.230 nan 0.000 0.434 99 P HA -0.178 nan 4.420 nan 0.000 0.217 99 P C 1.749 179.104 177.300 0.092 0.000 1.150 99 P CA 1.084 64.262 63.100 0.129 0.000 0.832 99 P CB 0.099 31.923 31.700 0.207 0.000 0.787 100 L N -0.952 120.364 121.223 0.156 0.000 2.478 100 L HA -0.016 4.324 4.340 0.000 0.000 0.223 100 L C 1.411 178.269 176.870 -0.019 0.000 1.140 100 L CA 1.758 56.637 54.840 0.065 0.000 0.842 100 L CB -0.885 41.277 42.059 0.171 0.000 0.953 100 L HN -0.141 nan 8.230 nan 0.000 0.452 101 D N -0.607 119.814 120.400 0.035 0.000 2.183 101 D HA 0.046 4.686 4.640 0.000 0.000 0.205 101 D C 1.947 178.233 176.300 -0.024 0.000 0.962 101 D CA 1.248 55.234 54.000 -0.023 0.000 0.849 101 D CB 0.317 41.133 40.800 0.028 0.000 0.978 101 D HN 0.405 nan 8.370 nan 0.000 0.488 102 A N 0.017 122.831 122.820 -0.009 0.000 2.147 102 A HA -0.055 4.265 4.320 0.000 0.000 0.211 102 A C 1.032 178.591 177.584 -0.041 0.000 1.160 102 A CA -0.069 51.946 52.037 -0.037 0.000 0.781 102 A CB -0.457 18.516 19.000 -0.045 0.000 0.842 102 A HN 0.221 nan 8.150 nan 0.000 0.475 103 H N 1.157 120.165 119.070 -0.103 0.000 3.125 103 H HA 0.023 4.579 4.556 0.000 0.000 0.310 103 H C -1.670 173.588 175.328 -0.116 0.000 0.980 103 H CA -0.714 55.257 56.048 -0.129 0.000 1.422 103 H CB 1.048 30.700 29.762 -0.184 0.000 1.432 103 H HN 0.088 nan 8.280 nan 0.000 0.577 104 P HA -0.119 nan 4.420 nan 0.000 0.223 104 P C 0.963 178.140 177.300 -0.206 0.000 1.144 104 P CA 1.176 64.093 63.100 -0.304 0.000 0.783 104 P CB 0.262 31.772 31.700 -0.318 0.000 0.771 105 E N -1.099 118.982 120.200 -0.198 0.000 2.279 105 E HA 0.018 4.368 4.350 0.000 0.000 0.199 105 E C 1.269 177.901 176.600 0.054 0.000 0.893 105 E CA 0.161 56.551 56.400 -0.017 0.000 0.978 105 E CB -0.005 29.715 29.700 0.034 0.000 0.964 105 E HN -0.057 nan 8.360 nan 0.000 0.486 106 L N 1.226 122.566 121.223 0.195 0.000 2.585 106 L HA 0.311 4.651 4.340 0.000 0.000 0.226 106 L C 1.296 178.133 176.870 -0.055 0.000 1.113 106 L CA 0.631 55.453 54.840 -0.031 0.000 0.876 106 L CB -0.493 41.408 42.059 -0.263 0.000 1.072 106 L HN 0.040 nan 8.230 nan 0.000 0.468 107 G N -0.190 108.616 108.800 0.009 0.000 2.594 107 G HA2 0.055 4.015 3.960 0.000 0.000 0.243 107 G HA3 0.055 4.015 3.960 0.000 0.000 0.243 107 G C 0.931 175.794 174.900 -0.063 0.000 1.229 107 G CA -0.352 44.728 45.100 -0.034 0.000 0.843 107 G HN 0.162 nan 8.290 nan 0.000 0.578 108 N N 0.830 119.466 118.700 -0.105 0.000 2.094 108 N HA -0.147 4.593 4.740 0.000 0.000 0.191 108 N C 1.928 177.438 175.510 -0.001 0.000 1.023 108 N CA 1.112 54.099 53.050 -0.106 0.000 0.857 108 N CB -0.126 38.263 38.487 -0.164 0.000 1.013 108 N HN 0.459 nan 8.380 nan 0.000 0.426 109 N N 0.976 119.706 118.700 0.050 0.000 2.142 109 N HA -0.020 4.720 4.740 0.000 0.000 0.186 109 N C 1.648 177.338 175.510 0.300 0.000 1.023 109 N CA 1.105 54.288 53.050 0.221 0.000 0.852 109 N CB -0.363 38.161 38.487 0.062 0.000 0.998 109 N HN 0.241 nan 8.380 nan 0.000 0.424 110 A N 0.996 123.890 122.820 0.124 0.000 1.930 110 A HA -0.095 4.225 4.320 0.000 0.000 0.217 110 A C 2.084 179.678 177.584 0.018 0.000 1.175 110 A CA 0.983 53.075 52.037 0.091 0.000 0.627 110 A CB -0.245 18.761 19.000 0.010 0.000 0.815 110 A HN 0.183 nan 8.150 nan 0.000 0.443 111 Q N -0.495 119.292 119.800 -0.022 0.000 2.119 111 Q HA -0.042 4.298 4.340 0.000 0.000 0.201 111 Q C 2.129 178.064 176.000 -0.108 0.000 0.972 111 Q CA 0.794 56.553 55.803 -0.075 0.000 0.847 111 Q CB -0.445 28.232 28.738 -0.101 0.000 0.903 111 Q HN 0.662 nan 8.270 nan 0.000 0.433 112 L N 0.252 121.415 121.223 -0.101 0.000 2.056 112 L HA -0.129 4.212 4.340 0.000 0.000 0.207 112 L C 2.142 178.812 176.870 -0.333 0.000 1.078 112 L CA 1.409 56.128 54.840 -0.200 0.000 0.749 112 L CB -0.546 41.405 42.059 -0.179 0.000 0.901 112 L HN 0.127 nan 8.230 nan 0.000 0.433 113 A N -0.356 122.250 122.820 -0.357 0.000 1.933 113 A HA -0.157 4.163 4.320 0.000 0.000 0.218 113 A C 2.392 179.818 177.584 -0.263 0.000 1.175 113 A CA 1.655 53.392 52.037 -0.499 0.000 0.628 113 A CB -0.566 18.228 19.000 -0.344 0.000 0.814 113 A HN 0.538 nan 8.150 nan 0.000 0.444 114 A N -0.715 122.009 122.820 -0.159 0.000 1.929 114 A HA 0.085 4.405 4.320 0.000 0.000 0.216 114 A C 2.053 179.566 177.584 -0.117 0.000 1.176 114 A CA 1.482 53.454 52.037 -0.108 0.000 0.628 114 A CB -0.544 18.409 19.000 -0.079 0.000 0.816 114 A HN 0.581 nan 8.150 nan 0.000 0.444 115 L N -0.076 121.051 121.223 -0.160 0.000 2.042 115 L HA -0.075 4.265 4.340 0.000 0.000 0.210 115 L C 1.898 178.630 176.870 -0.230 0.000 1.076 115 L CA 1.756 56.479 54.840 -0.196 0.000 0.749 115 L CB -0.457 41.465 42.059 -0.228 0.000 0.893 115 L HN 0.404 nan 8.230 nan 0.000 0.432 116 L N -0.688 120.402 121.223 -0.222 0.000 2.591 116 L HA 0.258 4.598 4.340 0.000 0.000 0.228 116 L C 1.245 178.244 176.870 0.216 0.000 1.133 116 L CA 0.432 55.207 54.840 -0.109 0.000 0.880 116 L CB -0.783 41.145 42.059 -0.218 0.000 1.033 116 L HN 0.517 nan 8.230 nan 0.000 0.450 117 G N 1.565 110.413 108.800 0.081 0.000 2.225 117 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 117 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 117 G C -0.109 174.765 174.900 -0.042 0.000 1.060 117 G CA -0.098 45.047 45.100 0.075 0.000 0.833 117 G HN 0.311 nan 8.290 nan 0.000 0.498 118 I N 0.507 120.997 120.570 -0.134 0.000 2.412 118 I HA 0.374 4.544 4.170 0.000 0.000 0.296 118 I C 0.506 176.560 176.117 -0.106 0.000 0.987 118 I CA -0.709 60.490 61.300 -0.168 0.000 1.180 118 I CB 1.968 39.731 38.000 -0.394 0.000 1.340 118 I HN 0.033 nan 8.210 nan 0.000 0.455 119 T N 5.507 120.032 114.554 -0.050 0.000 2.728 119 T HA 0.268 4.618 4.350 0.000 0.000 0.296 119 T C 0.038 174.726 174.700 -0.021 0.000 0.940 119 T CA -0.401 61.678 62.100 -0.035 0.000 1.013 119 T CB 0.723 69.573 68.868 -0.030 0.000 0.912 119 T HN 0.172 nan 8.240 nan 0.000 0.484 120 V N 5.651 125.562 119.914 -0.006 0.000 2.572 120 V HA 0.158 4.278 4.120 0.000 0.000 0.291 120 V C 0.893 176.855 176.094 -0.220 0.000 1.039 120 V CA 0.277 62.571 62.300 -0.009 0.000 1.055 120 V CB 0.859 32.709 31.823 0.045 0.000 0.969 120 V HN 0.968 nan 8.190 nan 0.000 0.482 121 M N 2.898 122.184 119.600 -0.523 0.000 2.338 121 M HA 0.427 4.907 4.480 0.000 0.000 0.276 121 M C 0.774 176.512 176.300 -0.936 0.000 1.057 121 M CA 0.611 55.488 55.300 -0.704 0.000 1.079 121 M CB 1.192 33.359 32.600 -0.721 0.000 1.547 121 M HN 0.846 nan 8.290 nan 0.000 0.549 122 G N 0.132 108.292 108.800 -1.067 0.000 2.428 122 G HA2 0.334 4.294 3.960 0.000 0.000 0.305 122 G HA3 0.334 4.294 3.960 0.000 0.000 0.305 122 G C -1.995 172.724 174.900 -0.301 0.000 1.260 122 G CA -0.633 44.113 45.100 -0.589 0.000 0.853 122 G HN 0.089 nan 8.290 nan 0.000 0.480 123 E N -0.582 119.587 120.200 -0.052 0.000 2.246 123 E HA 0.543 4.893 4.350 0.000 0.000 0.266 123 E C 0.345 176.865 176.600 -0.133 0.000 0.880 123 E CA -0.811 55.517 56.400 -0.120 0.000 0.762 123 E CB 1.946 31.557 29.700 -0.148 0.000 1.180 123 E HN 0.325 nan 8.360 nan 0.000 0.416 124 I N 2.260 122.658 120.570 -0.285 0.000 2.277 124 I HA 0.010 4.180 4.170 0.000 0.000 0.243 124 I C 0.738 176.705 176.117 -0.251 0.000 1.094 124 I CA 0.950 61.976 61.300 -0.456 0.000 1.393 124 I CB 0.181 37.865 38.000 -0.526 0.000 1.078 124 I HN 0.541 nan 8.210 nan 0.000 0.417 125 E N -1.074 118.987 120.200 -0.233 0.000 2.408 125 E HA 0.213 4.563 4.350 0.000 0.000 0.275 125 E C -1.994 174.474 176.600 -0.220 0.000 0.935 125 E CA -1.725 54.569 56.400 -0.178 0.000 0.775 125 E CB 2.364 31.954 29.700 -0.183 0.000 1.277 125 E HN -0.283 nan 8.360 nan 0.000 0.455 126 P HA -0.202 nan 4.420 nan 0.000 0.220 126 P C 0.463 177.643 177.300 -0.200 0.000 1.155 126 P CA 1.597 64.614 63.100 -0.138 0.000 0.880 126 P CB 0.187 31.849 31.700 -0.064 0.000 0.790 127 L N -2.134 118.899 121.223 -0.318 0.000 3.066 127 L HA 0.215 4.555 4.340 0.000 0.000 0.265 127 L C 0.290 176.861 176.870 -0.499 0.000 1.232 127 L CA -0.353 54.284 54.840 -0.339 0.000 1.031 127 L CB 0.989 42.911 42.059 -0.227 0.000 1.379 127 L HN -0.203 nan 8.230 nan 0.000 0.563 128 V N -0.425 119.173 119.914 -0.526 0.000 2.380 128 V HA 0.543 4.663 4.120 0.000 0.000 0.272 128 V C -2.675 173.123 176.094 -0.495 0.000 1.011 128 V CA -1.913 60.077 62.300 -0.517 0.000 0.826 128 V CB 1.489 33.020 31.823 -0.487 0.000 1.040 128 V HN -0.063 nan 8.190 nan 0.000 0.441 129 P HA 0.385 nan 4.420 nan 0.000 0.272 129 P C -1.251 175.588 177.300 -0.769 0.000 1.240 129 P CA 0.127 62.774 63.100 -0.755 0.000 0.791 129 P CB 0.482 31.569 31.700 -1.021 0.000 0.978 130 W N 0.467 121.464 121.300 -0.505 0.000 3.031 130 W HA 0.783 5.443 4.660 0.000 0.000 0.337 130 W C -1.019 175.626 176.519 0.211 0.000 1.187 130 W CA -0.519 56.761 57.345 -0.108 0.000 1.166 130 W CB 1.177 30.624 29.460 -0.022 0.000 1.437 130 W HN 0.727 nan 8.180 nan 0.000 0.551 131 G N 0.893 109.955 108.800 0.436 0.000 2.490 131 G HA2 0.512 4.472 3.960 0.000 0.000 0.308 131 G HA3 0.512 4.472 3.960 0.000 0.000 0.308 131 G C -1.918 173.183 174.900 0.336 0.000 1.286 131 G CA -0.960 44.222 45.100 0.136 0.000 0.825 131 G HN 0.604 nan 8.290 nan 0.000 0.479 132 E N -0.403 119.898 120.200 0.169 0.000 2.293 132 E HA 0.437 4.787 4.350 0.000 0.000 0.270 132 E C -0.761 175.867 176.600 0.046 0.000 0.879 132 E CA -0.743 55.746 56.400 0.148 0.000 0.756 132 E CB 2.836 32.619 29.700 0.138 0.000 1.208 132 E HN 0.327 nan 8.360 nan 0.000 0.428 133 L N 2.083 123.315 121.223 0.015 0.000 2.455 133 L HA 0.041 4.381 4.340 0.000 0.000 0.272 133 L C 1.788 178.618 176.870 -0.068 0.000 1.174 133 L CA 0.165 54.968 54.840 -0.062 0.000 0.869 133 L CB 0.302 42.297 42.059 -0.107 0.000 1.130 133 L HN 0.787 nan 8.230 nan 0.000 0.474 134 T N -0.159 114.343 114.554 -0.086 0.000 3.072 134 T HA -0.035 4.315 4.350 0.000 0.000 0.266 134 T C 0.570 175.197 174.700 -0.121 0.000 1.127 134 T CA 0.316 62.367 62.100 -0.081 0.000 1.107 134 T CB -0.020 68.804 68.868 -0.073 0.000 0.910 134 T HN 0.386 nan 8.240 nan 0.000 0.513 135 M N 2.098 121.586 119.600 -0.187 0.000 1.960 135 M HA 0.517 4.997 4.480 0.000 0.000 0.271 135 M C -3.180 172.978 176.300 -0.236 0.000 0.862 135 M CA -3.289 51.873 55.300 -0.229 0.000 0.854 135 M CB 1.409 33.811 32.600 -0.330 0.000 1.575 135 M HN -0.246 nan 8.290 nan 0.000 0.375 136 P HA 0.288 nan 4.420 nan 0.000 0.266 136 P C -1.086 176.122 177.300 -0.152 0.000 1.195 136 P CA -0.244 62.782 63.100 -0.122 0.000 0.768 136 P CB 0.526 32.190 31.700 -0.060 0.000 0.838 137 V N -0.040 119.779 119.914 -0.159 0.000 3.206 137 V HA 0.679 4.799 4.120 0.000 0.000 0.305 137 V C -2.947 173.062 176.094 -0.142 0.000 1.257 137 V CA -3.038 59.164 62.300 -0.164 0.000 1.057 137 V CB 1.599 33.280 31.823 -0.237 0.000 1.075 137 V HN 0.190 nan 8.190 nan 0.000 0.443 138 P HA 0.265 nan 4.420 nan 0.000 0.271 138 P C 0.992 178.129 177.300 -0.272 0.000 1.233 138 P CA 0.805 63.832 63.100 -0.122 0.000 0.789 138 P CB 0.747 32.405 31.700 -0.069 0.000 0.951 139 G N 0.595 109.153 108.800 -0.404 0.000 2.422 139 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 139 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 139 G C 1.311 175.593 174.900 -1.031 0.000 1.146 139 G CA 0.503 45.154 45.100 -0.749 0.000 0.769 139 G HN 0.467 nan 8.290 nan 0.000 0.547 140 L N 0.434 121.140 121.223 -0.862 0.000 2.017 140 L HA 0.014 4.354 4.340 0.000 0.000 0.208 140 L C 2.614 179.193 176.870 -0.485 0.000 1.073 140 L CA 2.228 56.544 54.840 -0.874 0.000 0.745 140 L CB -0.391 41.520 42.059 -0.247 0.000 0.894 140 L HN 0.196 nan 8.230 nan 0.000 0.432 141 E N -0.556 119.454 120.200 -0.316 0.000 2.072 141 E HA -0.207 4.143 4.350 0.000 0.000 0.191 141 E C 1.977 178.458 176.600 -0.198 0.000 0.985 141 E CA 1.411 57.689 56.400 -0.204 0.000 0.801 141 E CB -0.471 29.125 29.700 -0.173 0.000 0.750 141 E HN 0.434 nan 8.360 nan 0.000 0.452 142 L N 0.500 121.550 121.223 -0.287 0.000 2.083 142 L HA -0.110 4.230 4.340 0.000 0.000 0.209 142 L C 2.002 178.688 176.870 -0.306 0.000 1.083 142 L CA 2.075 56.748 54.840 -0.277 0.000 0.752 142 L CB -0.857 40.975 42.059 -0.378 0.000 0.899 142 L HN 0.109 nan 8.230 nan 0.000 0.433 143 A N -1.423 121.190 122.820 -0.345 0.000 1.877 143 A HA -0.247 4.073 4.320 0.000 0.000 0.216 143 A C 2.541 180.065 177.584 -0.099 0.000 1.186 143 A CA 2.040 53.976 52.037 -0.167 0.000 0.620 143 A CB -1.275 17.618 19.000 -0.179 0.000 0.822 143 A HN 0.537 nan 8.150 nan 0.000 0.443 144 S N -1.653 113.994 115.700 -0.089 0.000 2.399 144 S HA -0.181 4.289 4.470 0.000 0.000 0.231 144 S C 1.729 176.343 174.600 0.024 0.000 1.022 144 S CA 1.399 59.585 58.200 -0.023 0.000 0.983 144 S CB -0.457 62.733 63.200 -0.017 0.000 0.803 144 S HN 0.737 nan 8.310 nan 0.000 0.480 145 W N 1.430 122.614 121.300 -0.193 0.000 2.378 145 W HA -0.116 4.544 4.660 0.000 0.000 0.313 145 W C 1.689 178.089 176.519 -0.199 0.000 1.197 145 W CA 1.081 58.313 57.345 -0.189 0.000 1.304 145 W CB -0.505 28.821 29.460 -0.222 0.000 1.148 145 W HN 0.317 nan 8.180 nan 0.000 0.494 146 I N 1.185 121.637 120.570 -0.196 0.000 2.163 146 I HA -0.373 3.797 4.170 0.000 0.000 0.243 146 I C 2.526 178.489 176.117 -0.257 0.000 1.085 146 I CA 2.170 63.267 61.300 -0.338 0.000 1.347 146 I CB -0.870 36.941 38.000 -0.316 0.000 1.044 146 I HN 0.089 nan 8.210 nan 0.000 0.408 147 E N 1.221 121.332 120.200 -0.148 0.000 2.070 147 E HA -0.299 4.051 4.350 0.000 0.000 0.197 147 E C 2.226 178.750 176.600 -0.127 0.000 1.004 147 E CA 1.723 58.065 56.400 -0.096 0.000 0.805 147 E CB -0.094 29.582 29.700 -0.040 0.000 0.744 147 E HN 0.507 nan 8.360 nan 0.000 0.451 148 A N 0.861 123.588 122.820 -0.156 0.000 1.898 148 A HA -0.124 4.196 4.320 0.000 0.000 0.216 148 A C 2.144 179.566 177.584 -0.270 0.000 1.181 148 A CA 1.187 53.122 52.037 -0.169 0.000 0.620 148 A CB -0.338 18.583 19.000 -0.131 0.000 0.819 148 A HN 0.119 nan 8.150 nan 0.000 0.442 149 R N -0.201 120.023 120.500 -0.461 0.000 2.092 149 R HA 0.069 4.409 4.340 0.000 0.000 0.231 149 R C 1.844 177.962 176.300 -0.302 0.000 1.119 149 R CA 1.007 56.809 56.100 -0.497 0.000 0.970 149 R CB -0.923 28.904 30.300 -0.788 0.000 0.864 149 R HN 0.569 nan 8.270 nan 0.000 0.440 150 L N -0.916 120.159 121.223 -0.246 0.000 2.416 150 L HA 0.186 4.526 4.340 0.000 0.000 0.216 150 L C 1.042 177.864 176.870 -0.081 0.000 1.098 150 L CA 0.660 55.413 54.840 -0.145 0.000 0.840 150 L CB -0.152 41.833 42.059 -0.123 0.000 0.981 150 L HN 0.397 nan 8.230 nan 0.000 0.462 151 G N 1.346 110.094 108.800 -0.086 0.000 2.137 151 G HA2 -0.295 3.665 3.960 0.000 0.000 0.237 151 G HA3 -0.295 3.665 3.960 0.000 0.000 0.237 151 G C 0.218 175.111 174.900 -0.013 0.000 1.002 151 G CA 0.355 45.430 45.100 -0.041 0.000 0.702 151 G HN 0.412 nan 8.290 nan 0.000 0.515 152 R N -0.426 120.063 120.500 -0.018 0.000 2.535 152 R HA 0.486 4.826 4.340 0.000 0.000 0.274 152 R C -0.408 175.896 176.300 0.007 0.000 1.090 152 R CA -0.864 55.242 56.100 0.009 0.000 0.930 152 R CB 0.929 31.249 30.300 0.033 0.000 1.223 152 R HN 0.127 nan 8.270 nan 0.000 0.441 153 K N 5.451 125.867 120.400 0.026 0.000 2.412 153 K HA 0.199 4.519 4.320 0.000 0.000 0.284 153 K C -1.974 174.667 176.600 0.069 0.000 1.046 153 K CA -1.083 55.231 56.287 0.046 0.000 0.999 153 K CB 0.689 33.223 32.500 0.057 0.000 0.941 153 K HN 0.372 nan 8.250 nan 0.000 0.474 154 P HA 0.089 nan 4.420 nan 0.000 0.280 154 P C -1.080 176.318 177.300 0.163 0.000 1.272 154 P CA -0.776 62.397 63.100 0.122 0.000 0.819 154 P CB 0.771 32.560 31.700 0.148 0.000 1.122 155 L N 2.087 123.397 121.223 0.144 0.000 2.319 155 L HA 0.428 4.768 4.340 0.000 0.000 0.280 155 L C -0.984 175.987 176.870 0.169 0.000 1.099 155 L CA -0.103 54.828 54.840 0.151 0.000 0.828 155 L CB -0.123 42.025 42.059 0.149 0.000 1.150 155 L HN 0.391 nan 8.230 nan 0.000 0.442 156 W N 7.133 128.419 121.300 -0.024 0.000 2.411 156 W HA 0.479 5.139 4.660 0.000 0.000 0.317 156 W C -1.468 174.996 176.519 -0.092 0.000 1.030 156 W CA -1.661 55.577 57.345 -0.178 0.000 1.239 156 W CB 1.207 30.618 29.460 -0.082 0.000 1.304 156 W HN 0.758 nan 8.180 nan 0.000 0.437 157 C N 6.573 125.691 119.300 -0.303 0.000 2.264 157 C HA 0.773 5.233 4.460 0.000 0.000 0.322 157 C C 0.909 175.606 174.990 -0.489 0.000 1.210 157 C CA 0.159 58.954 59.018 -0.371 0.000 1.539 157 C CB -0.586 27.142 27.740 -0.019 0.000 2.167 157 C HN 0.970 nan 8.230 nan 0.000 0.463 158 G N 4.119 112.424 108.800 -0.824 0.000 4.238 158 G HA2 0.125 4.085 3.960 0.000 0.000 0.292 158 G HA3 0.125 4.085 3.960 0.000 0.000 0.292 158 G C 0.642 175.371 174.900 -0.285 0.000 1.036 158 G CA 0.000 44.904 45.100 -0.327 0.000 0.812 158 G HN 0.717 nan 8.290 nan 0.000 0.489 159 D N 1.204 121.431 120.400 -0.287 0.000 2.191 159 D HA -0.148 4.492 4.640 0.000 0.000 0.195 159 D C 2.301 178.536 176.300 -0.108 0.000 1.003 159 D CA 2.068 55.964 54.000 -0.174 0.000 0.867 159 D CB 0.112 40.828 40.800 -0.140 0.000 0.926 159 D HN 0.500 nan 8.370 nan 0.000 0.450 160 T N -3.240 111.239 114.554 -0.126 0.000 3.231 160 T HA 0.452 4.802 4.350 0.000 0.000 0.292 160 T C 0.757 175.380 174.700 -0.128 0.000 1.001 160 T CA -0.277 61.771 62.100 -0.087 0.000 0.920 160 T CB 0.564 69.397 68.868 -0.058 0.000 1.140 160 T HN 0.054 nan 8.240 nan 0.000 0.525 161 G N 2.303 110.917 108.800 -0.310 0.000 2.616 161 G HA2 0.572 4.532 3.960 0.000 0.000 0.268 161 G HA3 0.572 4.532 3.960 0.000 0.000 0.268 161 G C -2.657 172.202 174.900 -0.069 0.000 1.213 161 G CA -1.441 43.392 45.100 -0.445 0.000 0.926 161 G HN 0.196 nan 8.290 nan 0.000 0.523 162 P HA 0.145 nan 4.420 nan 0.000 0.270 162 P C 0.629 178.124 177.300 0.325 0.000 1.223 162 P CA -0.160 63.067 63.100 0.212 0.000 0.785 162 P CB 0.948 32.766 31.700 0.197 0.000 0.923 163 E N -0.273 120.045 120.200 0.197 0.000 2.077 163 E HA -0.057 4.294 4.350 0.000 0.000 0.193 163 E C 0.573 177.253 176.600 0.134 0.000 0.989 163 E CA 0.919 57.418 56.400 0.166 0.000 0.800 163 E CB 0.044 29.805 29.700 0.102 0.000 0.746 163 E HN 0.149 nan 8.360 nan 0.000 0.452 164 V N 1.113 121.093 119.914 0.111 0.000 2.680 164 V HA 0.283 4.403 4.120 0.000 0.000 0.309 164 V C -0.777 175.364 176.094 0.079 0.000 1.052 164 V CA -0.794 61.541 62.300 0.059 0.000 0.908 164 V CB 1.955 33.794 31.823 0.027 0.000 1.001 164 V HN -0.160 nan 8.190 nan 0.000 0.431 165 V N 6.577 126.508 119.914 0.029 0.000 2.439 165 V HA 0.428 4.548 4.120 0.000 0.000 0.282 165 V C 0.431 176.552 176.094 0.046 0.000 1.039 165 V CA 0.303 62.647 62.300 0.074 0.000 0.913 165 V CB 1.196 33.047 31.823 0.046 0.000 0.983 165 V HN 1.079 nan 8.190 nan 0.000 0.460 166 Q N 3.838 123.693 119.800 0.092 0.000 2.570 166 Q HA 0.287 4.627 4.340 0.000 0.000 0.222 166 Q C 1.041 177.127 176.000 0.144 0.000 0.769 166 Q CA -0.333 55.518 55.803 0.081 0.000 0.934 166 Q CB 0.636 29.417 28.738 0.072 0.000 1.309 166 Q HN 0.673 nan 8.270 nan 0.000 0.565 167 R N 1.032 121.648 120.500 0.193 0.000 2.297 167 R HA 0.552 4.892 4.340 0.000 0.000 0.308 167 R C -1.518 174.984 176.300 0.337 0.000 1.029 167 R CA -0.200 56.076 56.100 0.293 0.000 0.929 167 R CB 1.421 31.872 30.300 0.253 0.000 1.046 167 R HN 0.063 nan 8.270 nan 0.000 0.461 168 V N 2.889 123.071 119.914 0.446 0.000 2.925 168 V HA 0.751 4.871 4.120 0.000 0.000 0.311 168 V C -0.774 175.723 176.094 0.671 0.000 1.104 168 V CA -0.721 61.865 62.300 0.475 0.000 0.954 168 V CB 1.975 34.001 31.823 0.337 0.000 1.022 168 V HN 1.001 nan 8.190 nan 0.000 0.427 169 A N 2.972 126.175 122.820 0.639 0.000 2.386 169 A HA 1.077 5.397 4.320 0.000 0.000 0.308 169 A C -1.403 176.515 177.584 0.557 0.000 1.128 169 A CA -0.563 51.815 52.037 0.569 0.000 0.789 169 A CB 1.712 21.027 19.000 0.525 0.000 1.325 169 A HN 1.480 nan 8.150 nan 0.000 0.437 170 W N -1.491 119.854 121.300 0.075 0.000 2.959 170 W HA 0.633 5.293 4.660 0.000 0.000 0.358 170 W C -1.567 174.933 176.519 -0.031 0.000 1.228 170 W CA -0.967 56.268 57.345 -0.183 0.000 1.183 170 W CB 0.887 30.249 29.460 -0.163 0.000 1.467 170 W HN 1.064 nan 8.180 nan 0.000 0.578 171 C N 3.256 122.613 119.300 0.094 0.000 2.924 171 C HA 0.575 5.035 4.460 0.000 0.000 0.400 171 C C 0.420 175.514 174.990 0.172 0.000 1.032 171 C CA 0.353 59.431 59.018 0.101 0.000 1.236 171 C CB 0.112 28.015 27.740 0.273 0.000 1.660 171 C HN 0.993 nan 8.230 nan 0.000 0.510 172 T N 3.240 117.884 114.554 0.149 0.000 2.802 172 T HA 0.616 4.966 4.350 0.000 0.000 0.305 172 T C 1.022 175.745 174.700 0.040 0.000 1.053 172 T CA 1.246 63.404 62.100 0.096 0.000 1.058 172 T CB 1.008 69.912 68.868 0.059 0.000 0.988 172 T HN 2.681 nan 8.240 nan 0.000 0.539 173 G N 0.780 109.516 108.800 -0.107 0.000 2.539 173 G HA2 0.021 3.981 3.960 0.000 0.000 0.256 173 G HA3 0.021 3.981 3.960 0.000 0.000 0.256 173 G C 0.401 175.094 174.900 -0.346 0.000 1.233 173 G CA -0.030 44.724 45.100 -0.577 0.000 0.936 173 G HN 1.798 nan 8.290 nan 0.000 0.571 174 G N 0.548 109.189 108.800 -0.264 0.000 3.213 174 G HA2 0.576 4.536 3.960 0.000 0.000 0.263 174 G HA3 0.576 4.536 3.960 0.000 0.000 0.263 174 G C 0.775 175.778 174.900 0.172 0.000 0.829 174 G CA 0.952 46.099 45.100 0.078 0.000 1.983 174 G HN 1.737 nan 8.290 nan 0.000 0.616 175 G N 0.667 109.630 108.800 0.272 0.000 3.690 175 G HA2 0.222 4.182 3.960 0.000 0.000 0.283 175 G HA3 0.222 4.182 3.960 0.000 0.000 0.283 175 G C 1.076 176.284 174.900 0.514 0.000 1.057 175 G CA -0.264 45.119 45.100 0.472 0.000 0.821 175 G HN 0.496 nan 8.290 nan 0.000 0.526 176 Q N 0.944 120.947 119.800 0.337 0.000 2.291 176 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 176 Q C 2.484 178.509 176.000 0.041 0.000 0.976 176 Q CA 1.429 57.409 55.803 0.294 0.000 0.875 176 Q CB -0.284 28.533 28.738 0.132 0.000 0.927 176 Q HN 0.519 nan 8.270 nan 0.000 0.450 177 S N -0.813 114.819 115.700 -0.114 0.000 2.515 177 S HA -0.014 4.456 4.470 0.000 0.000 0.231 177 S C 1.013 175.406 174.600 -0.344 0.000 0.987 177 S CA 0.173 58.206 58.200 -0.278 0.000 0.936 177 S CB -0.286 62.686 63.200 -0.380 0.000 0.766 177 S HN 0.285 nan 8.310 nan 0.000 0.528 178 F N 1.196 121.102 119.950 -0.073 0.000 2.773 178 F HA 0.440 4.967 4.527 0.000 0.000 0.304 178 F C 1.545 177.015 175.800 -0.550 0.000 1.129 178 F CA -0.942 56.941 58.000 -0.193 0.000 1.378 178 F CB -0.497 38.478 39.000 -0.041 0.000 1.095 178 F HN 0.243 nan 8.300 nan 0.000 0.565 179 I N -0.085 120.179 120.570 -0.511 0.000 2.394 179 I HA -0.260 3.910 4.170 0.000 0.000 0.251 179 I C 1.686 177.611 176.117 -0.320 0.000 1.136 179 I CA 1.514 62.380 61.300 -0.723 0.000 1.425 179 I CB -0.030 37.728 38.000 -0.403 0.000 1.079 179 I HN -0.054 nan 8.210 nan 0.000 0.425 180 D N -0.112 120.181 120.400 -0.178 0.000 2.183 180 D HA -0.162 4.478 4.640 0.000 0.000 0.203 180 D C 2.270 178.546 176.300 -0.039 0.000 0.969 180 D CA 1.266 55.216 54.000 -0.083 0.000 0.842 180 D CB -0.128 40.636 40.800 -0.060 0.000 0.957 180 D HN 0.294 nan 8.370 nan 0.000 0.484 181 S N 0.271 115.957 115.700 -0.024 0.000 2.356 181 S HA -0.133 4.337 4.470 0.000 0.000 0.223 181 S C 2.065 176.680 174.600 0.026 0.000 1.032 181 S CA 1.459 59.675 58.200 0.025 0.000 1.005 181 S CB -0.147 63.105 63.200 0.086 0.000 0.867 181 S HN 0.222 nan 8.310 nan 0.000 0.449 182 A N 1.569 124.371 122.820 -0.030 0.000 1.883 182 A HA 0.143 4.463 4.320 0.000 0.000 0.217 182 A C 2.514 180.169 177.584 0.120 0.000 1.186 182 A CA 2.017 54.097 52.037 0.071 0.000 0.624 182 A CB -1.520 17.534 19.000 0.090 0.000 0.822 182 A HN 0.822 nan 8.150 nan 0.000 0.444 183 A N -0.340 122.511 122.820 0.051 0.000 1.908 183 A HA -0.197 4.123 4.320 0.000 0.000 0.218 183 A C 2.231 179.849 177.584 0.057 0.000 1.181 183 A CA 1.717 53.792 52.037 0.065 0.000 0.627 183 A CB -0.471 18.547 19.000 0.031 0.000 0.818 183 A HN 0.560 nan 8.150 nan 0.000 0.445 184 R N -2.162 118.370 120.500 0.053 0.000 2.096 184 R HA -0.088 4.252 4.340 0.000 0.000 0.235 184 R C 1.922 178.266 176.300 0.074 0.000 1.127 184 R CA 1.484 57.613 56.100 0.048 0.000 0.968 184 R CB -0.410 29.918 30.300 0.046 0.000 0.861 184 R HN 0.601 nan 8.270 nan 0.000 0.440 185 F N 0.382 120.296 119.950 -0.060 0.000 2.186 185 F HA 0.076 4.603 4.527 0.000 0.000 0.299 185 F C 0.777 176.494 175.800 -0.138 0.000 1.090 185 F CA 1.596 59.527 58.000 -0.115 0.000 1.307 185 F CB 0.246 39.160 39.000 -0.143 0.000 1.019 185 F HN 0.112 nan 8.300 nan 0.000 0.489 186 G N 1.005 109.781 108.800 -0.040 0.000 2.992 186 G HA2 0.299 4.259 3.960 0.000 0.000 0.677 186 G HA3 0.299 4.259 3.960 0.000 0.000 0.677 186 G C -1.272 173.603 174.900 -0.042 0.000 1.191 186 G CA -0.474 44.544 45.100 -0.137 0.000 1.178 186 G HN 1.114 nan 8.290 nan 0.000 0.506 187 V N -1.217 118.751 119.914 0.090 0.000 3.216 187 V HA 0.838 4.958 4.120 0.000 0.000 0.302 187 V C 0.215 176.429 176.094 0.200 0.000 1.286 187 V CA -0.309 62.100 62.300 0.181 0.000 1.048 187 V CB 2.114 34.122 31.823 0.308 0.000 1.081 187 V HN 0.308 nan 8.190 nan 0.000 0.442 188 D N 1.125 121.669 120.400 0.240 0.000 2.327 188 D HA 0.502 5.142 4.640 0.000 0.000 0.205 188 D C 0.660 177.187 176.300 0.379 0.000 0.989 188 D CA 1.635 55.797 54.000 0.270 0.000 0.873 188 D CB 1.191 42.139 40.800 0.247 0.000 0.955 188 D HN 1.090 nan 8.370 nan 0.000 0.515 189 A N 0.076 123.138 122.820 0.404 0.000 2.594 189 A HA 0.562 4.882 4.320 0.000 0.000 0.295 189 A C -1.968 175.939 177.584 0.540 0.000 1.071 189 A CA -0.646 51.692 52.037 0.502 0.000 0.685 189 A CB 1.660 20.963 19.000 0.506 0.000 1.285 189 A HN -0.013 nan 8.150 nan 0.000 0.405 190 F N 1.577 121.798 119.950 0.452 0.000 2.539 190 F HA 0.775 5.303 4.527 0.000 0.000 0.318 190 F C -1.165 174.901 175.800 0.443 0.000 1.135 190 F CA -1.094 57.178 58.000 0.453 0.000 0.915 190 F CB 1.266 40.549 39.000 0.473 0.000 1.176 190 F HN 0.450 nan 8.300 nan 0.000 0.440 191 I N 5.427 125.712 120.570 -0.474 0.000 2.433 191 I HA 0.552 4.722 4.170 0.000 0.000 0.292 191 I C -0.031 175.825 176.117 -0.435 0.000 1.001 191 I CA -0.356 60.762 61.300 -0.302 0.000 1.119 191 I CB 2.129 40.052 38.000 -0.128 0.000 1.289 191 I HN 0.664 nan 8.210 nan 0.000 0.438 192 T N 2.222 116.678 114.554 -0.163 0.000 2.647 192 T HA 0.525 4.875 4.350 0.000 0.000 0.295 192 T C 0.656 175.409 174.700 0.088 0.000 1.126 192 T CA 0.132 62.257 62.100 0.043 0.000 1.040 192 T CB 1.444 70.495 68.868 0.304 0.000 1.472 192 T HN 0.678 nan 8.240 nan 0.000 0.500 193 G N -0.235 108.638 108.800 0.122 0.000 2.570 193 G HA2 0.292 4.252 3.960 0.000 0.000 0.209 193 G HA3 0.292 4.252 3.960 0.000 0.000 0.209 193 G C 0.333 175.343 174.900 0.182 0.000 1.168 193 G CA 0.186 45.353 45.100 0.112 0.000 0.831 193 G HN 0.655 nan 8.290 nan 0.000 0.564 194 E N -1.094 119.232 120.200 0.211 0.000 2.302 194 E HA 0.579 4.929 4.350 0.000 0.000 0.255 194 E C -1.283 175.491 176.600 0.291 0.000 1.099 194 E CA -0.607 55.932 56.400 0.232 0.000 0.929 194 E CB 2.645 32.474 29.700 0.215 0.000 1.203 194 E HN 0.032 nan 8.360 nan 0.000 0.459 195 V N 0.008 120.058 119.914 0.227 0.000 3.049 195 V HA 0.493 4.613 4.120 0.000 0.000 0.309 195 V C -1.320 174.825 176.094 0.085 0.000 1.148 195 V CA -0.269 62.157 62.300 0.209 0.000 0.990 195 V CB 2.399 34.395 31.823 0.288 0.000 1.039 195 V HN 0.656 nan 8.190 nan 0.000 0.430 196 S N 2.322 118.026 115.700 0.007 0.000 2.634 196 S HA 0.416 4.886 4.470 0.000 0.000 0.296 196 S C 0.610 175.181 174.600 -0.049 0.000 1.104 196 S CA -0.300 57.891 58.200 -0.015 0.000 0.920 196 S CB 1.821 65.007 63.200 -0.025 0.000 1.111 196 S HN 0.927 nan 8.310 nan 0.000 0.493 197 E N 1.494 121.676 120.200 -0.030 0.000 2.070 197 E HA -0.233 4.117 4.350 0.000 0.000 0.197 197 E C 1.670 178.239 176.600 -0.052 0.000 1.004 197 E CA 1.701 58.080 56.400 -0.034 0.000 0.805 197 E CB -0.074 29.637 29.700 0.018 0.000 0.744 197 E HN 0.697 nan 8.360 nan 0.000 0.451 198 Q N -0.450 119.353 119.800 0.005 0.000 2.369 198 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 198 Q C 1.886 177.850 176.000 -0.060 0.000 0.963 198 Q CA 1.356 57.200 55.803 0.068 0.000 0.894 198 Q CB -0.722 28.033 28.738 0.028 0.000 0.965 198 Q HN 0.131 nan 8.270 nan 0.000 0.475 199 T N 1.767 116.220 114.554 -0.168 0.000 2.833 199 T HA -0.033 4.317 4.350 0.000 0.000 0.269 199 T C 1.841 176.310 174.700 -0.385 0.000 1.054 199 T CA 0.796 62.702 62.100 -0.323 0.000 1.135 199 T CB 0.010 68.607 68.868 -0.452 0.000 0.869 199 T HN 0.158 nan 8.240 nan 0.000 0.466 200 I N 1.208 121.577 120.570 -0.336 0.000 2.286 200 I HA -0.090 4.080 4.170 0.000 0.000 0.245 200 I C 2.346 178.296 176.117 -0.279 0.000 1.104 200 I CA 1.301 62.410 61.300 -0.317 0.000 1.397 200 I CB -1.200 36.580 38.000 -0.366 0.000 1.072 200 I HN 0.352 nan 8.210 nan 0.000 0.417 201 H N -0.060 118.954 119.070 -0.094 0.000 2.423 201 H HA 0.013 4.570 4.556 0.000 0.000 0.297 201 H C 2.391 177.674 175.328 -0.075 0.000 1.075 201 H CA 1.259 57.263 56.048 -0.073 0.000 1.342 201 H CB -0.157 29.567 29.762 -0.062 0.000 1.395 201 H HN 0.230 nan 8.280 nan 0.000 0.530 202 S N 0.572 116.275 115.700 0.004 0.000 2.383 202 S HA -0.068 4.403 4.470 0.000 0.000 0.227 202 S C 2.468 177.051 174.600 -0.028 0.000 1.026 202 S CA 0.802 58.983 58.200 -0.032 0.000 0.981 202 S CB -0.115 63.031 63.200 -0.091 0.000 0.818 202 S HN 0.538 nan 8.310 nan 0.000 0.472 203 A N 2.091 124.880 122.820 -0.052 0.000 1.855 203 A HA -0.092 4.228 4.320 0.000 0.000 0.215 203 A C 2.150 179.730 177.584 -0.006 0.000 1.191 203 A CA 1.249 53.291 52.037 0.008 0.000 0.613 203 A CB -0.477 18.549 19.000 0.043 0.000 0.829 203 A HN 0.416 nan 8.150 nan 0.000 0.442 204 R N -0.193 120.291 120.500 -0.026 0.000 2.073 204 R HA -0.107 4.233 4.340 0.000 0.000 0.234 204 R C 1.843 178.138 176.300 -0.009 0.000 1.134 204 R CA 1.610 57.693 56.100 -0.027 0.000 0.952 204 R CB -0.334 29.955 30.300 -0.019 0.000 0.850 204 R HN 0.643 nan 8.270 nan 0.000 0.433 205 E N 0.240 120.444 120.200 0.008 0.000 2.482 205 E HA -0.107 4.243 4.350 0.000 0.000 0.196 205 E C 0.973 177.574 176.600 0.001 0.000 1.047 205 E CA 0.479 56.882 56.400 0.005 0.000 0.869 205 E CB 0.314 30.020 29.700 0.009 0.000 0.836 205 E HN 0.366 nan 8.360 nan 0.000 0.520 206 Q N -0.625 119.178 119.800 0.004 0.000 2.159 206 Q HA 0.160 4.500 4.340 0.000 0.000 0.217 206 Q C 0.307 176.317 176.000 0.016 0.000 0.818 206 Q CA 0.041 55.850 55.803 0.010 0.000 1.008 206 Q CB 1.526 30.272 28.738 0.014 0.000 1.148 206 Q HN 0.293 nan 8.270 nan 0.000 0.491 207 G N 1.986 110.787 108.800 0.002 0.000 2.323 207 G HA2 -0.261 3.699 3.960 0.000 0.000 0.292 207 G HA3 -0.261 3.699 3.960 0.000 0.000 0.292 207 G C -0.081 174.819 174.900 -0.001 0.000 1.040 207 G CA 0.960 46.054 45.100 -0.010 0.000 0.942 207 G HN 0.371 nan 8.290 nan 0.000 0.506 208 L N -3.939 117.295 121.223 0.017 0.000 2.283 208 L HA 0.846 5.186 4.340 0.000 0.000 0.259 208 L C 0.133 177.024 176.870 0.035 0.000 1.027 208 L CA -1.716 53.170 54.840 0.077 0.000 0.828 208 L CB 1.321 43.498 42.059 0.197 0.000 1.380 208 L HN 0.066 nan 8.230 nan 0.000 0.425 209 H N 0.573 119.806 119.070 0.272 0.000 2.502 209 H HA 0.419 4.975 4.556 0.000 0.000 0.327 209 H C -1.482 173.990 175.328 0.240 0.000 1.099 209 H CA -0.008 56.199 56.048 0.265 0.000 1.323 209 H CB 2.052 32.044 29.762 0.382 0.000 1.450 209 H HN 0.546 nan 8.280 nan 0.000 0.502 210 F N 3.265 123.247 119.950 0.053 0.000 2.508 210 F HA 0.369 4.896 4.527 0.000 0.000 0.325 210 F C -1.688 174.032 175.800 -0.134 0.000 1.090 210 F CA -1.022 57.033 58.000 0.093 0.000 0.945 210 F CB 1.015 40.088 39.000 0.122 0.000 1.156 210 F HN 0.330 nan 8.300 nan 0.000 0.463 211 Y N 3.734 123.368 120.300 -1.111 0.000 2.346 211 Y HA 0.658 5.208 4.550 0.000 0.000 0.332 211 Y C -0.351 174.997 175.900 -0.921 0.000 0.985 211 Y CA -1.132 56.535 58.100 -0.721 0.000 1.112 211 Y CB 1.964 40.259 38.460 -0.276 0.000 1.170 211 Y HN 0.808 nan 8.280 nan 0.000 0.447 212 A N 1.891 124.495 122.820 -0.361 0.000 2.322 212 A HA 0.687 5.007 4.320 0.000 0.000 0.327 212 A C 0.596 178.209 177.584 0.049 0.000 1.394 212 A CA -0.096 51.932 52.037 -0.014 0.000 0.921 212 A CB 0.073 19.212 19.000 0.232 0.000 1.153 212 A HN 0.936 nan 8.150 nan 0.000 0.523 213 A N 2.084 124.925 122.820 0.035 0.000 2.308 213 A HA 0.555 4.875 4.320 0.000 0.000 0.217 213 A C 1.109 178.729 177.584 0.061 0.000 1.216 213 A CA 0.513 52.569 52.037 0.033 0.000 0.864 213 A CB -0.574 18.409 19.000 -0.029 0.000 0.902 213 A HN 2.536 nan 8.150 nan 0.000 0.499 214 G N -1.632 107.231 108.800 0.105 0.000 3.233 214 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 214 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 214 G C -0.004 175.016 174.900 0.200 0.000 1.153 214 G CA 0.177 45.367 45.100 0.151 0.000 0.853 214 G HN 0.617 nan 8.290 nan 0.000 0.582 215 H N 1.038 120.202 119.070 0.156 0.000 2.299 215 H HA -0.103 4.453 4.556 0.000 0.000 0.302 215 H C 2.223 177.684 175.328 0.222 0.000 1.078 215 H CA 2.374 58.533 56.048 0.185 0.000 1.323 215 H CB 0.220 30.081 29.762 0.165 0.000 1.381 215 H HN 0.828 nan 8.280 nan 0.000 0.498 216 H N -0.291 118.975 119.070 0.327 0.000 2.357 216 H HA -0.005 4.551 4.556 0.000 0.000 0.301 216 H C 2.223 177.663 175.328 0.187 0.000 1.082 216 H CA 1.497 57.700 56.048 0.257 0.000 1.342 216 H CB -0.299 29.562 29.762 0.164 0.000 1.389 216 H HN 0.432 nan 8.280 nan 0.000 0.511 217 A N -0.152 122.831 122.820 0.271 0.000 1.917 217 A HA -0.241 4.079 4.320 0.000 0.000 0.219 217 A C 2.429 180.030 177.584 0.029 0.000 1.182 217 A CA 2.428 54.550 52.037 0.141 0.000 0.633 217 A CB -1.287 17.785 19.000 0.120 0.000 0.819 217 A HN 0.719 nan 8.150 nan 0.000 0.448 218 T N -3.014 111.565 114.554 0.042 0.000 3.148 218 T HA 0.161 4.511 4.350 0.000 0.000 0.253 218 T C 0.743 175.428 174.700 -0.026 0.000 1.134 218 T CA 0.985 63.081 62.100 -0.007 0.000 1.051 218 T CB -0.016 68.857 68.868 0.009 0.000 0.959 218 T HN 0.593 nan 8.240 nan 0.000 0.525 219 E N 0.161 120.349 120.200 -0.018 0.000 2.812 219 E HA 0.263 4.613 4.350 0.000 0.000 0.211 219 E C 1.412 177.941 176.600 -0.117 0.000 0.986 219 E CA -0.301 56.067 56.400 -0.054 0.000 1.119 219 E CB 0.525 30.291 29.700 0.111 0.000 1.046 219 E HN 0.396 nan 8.360 nan 0.000 0.474 220 R N 0.167 120.574 120.500 -0.155 0.000 2.127 220 R HA 0.032 4.372 4.340 0.000 0.000 0.217 220 R C 2.265 178.385 176.300 -0.300 0.000 1.074 220 R CA 0.890 56.885 56.100 -0.174 0.000 0.991 220 R CB -0.022 30.227 30.300 -0.085 0.000 0.895 220 R HN 0.119 nan 8.270 nan 0.000 0.450 221 G N 0.642 109.308 108.800 -0.224 0.000 2.491 221 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 221 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 221 G C 1.457 176.214 174.900 -0.239 0.000 1.180 221 G CA 1.092 46.056 45.100 -0.225 0.000 0.774 221 G HN 0.447 nan 8.290 nan 0.000 0.562 222 G N 0.744 109.411 108.800 -0.222 0.000 2.433 222 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 222 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 222 G C 1.778 176.559 174.900 -0.198 0.000 1.186 222 G CA 1.011 45.989 45.100 -0.204 0.000 0.779 222 G HN 0.415 nan 8.290 nan 0.000 0.543 223 I N 0.510 120.967 120.570 -0.188 0.000 2.394 223 I HA -0.005 4.165 4.170 0.000 0.000 0.251 223 I C 2.608 178.581 176.117 -0.240 0.000 1.136 223 I CA 1.284 62.518 61.300 -0.111 0.000 1.425 223 I CB -0.253 37.776 38.000 0.047 0.000 1.079 223 I HN 0.173 nan 8.210 nan 0.000 0.425 224 R N 0.487 120.649 120.500 -0.563 0.000 2.066 224 R HA -0.114 4.226 4.340 0.000 0.000 0.232 224 R C 2.266 178.398 176.300 -0.280 0.000 1.131 224 R CA 1.480 57.163 56.100 -0.694 0.000 0.955 224 R CB -0.453 29.282 30.300 -0.941 0.000 0.851 224 R HN 0.427 nan 8.270 nan 0.000 0.432 225 A N 0.978 123.665 122.820 -0.222 0.000 1.972 225 A HA -0.142 4.178 4.320 0.000 0.000 0.219 225 A C 2.014 179.563 177.584 -0.059 0.000 1.169 225 A CA 1.192 53.159 52.037 -0.117 0.000 0.635 225 A CB -0.515 18.416 19.000 -0.115 0.000 0.810 225 A HN 0.413 nan 8.150 nan 0.000 0.446 226 L N -0.207 120.960 121.223 -0.093 0.000 2.141 226 L HA -0.046 4.294 4.340 0.000 0.000 0.209 226 L C 2.379 179.287 176.870 0.064 0.000 1.094 226 L CA 2.398 57.206 54.840 -0.053 0.000 0.763 226 L CB -0.562 41.419 42.059 -0.130 0.000 0.908 226 L HN 0.261 nan 8.230 nan 0.000 0.437 227 S N -0.198 115.516 115.700 0.024 0.000 2.356 227 S HA -0.185 4.285 4.470 0.000 0.000 0.223 227 S C 1.758 176.394 174.600 0.060 0.000 1.032 227 S CA 1.612 59.848 58.200 0.060 0.000 1.005 227 S CB -0.334 62.917 63.200 0.086 0.000 0.867 227 S HN 0.573 nan 8.310 nan 0.000 0.449 228 E N -0.058 120.168 120.200 0.043 0.000 2.072 228 E HA -0.171 4.179 4.350 0.000 0.000 0.191 228 E C 1.712 178.356 176.600 0.074 0.000 0.985 228 E CA 1.012 57.435 56.400 0.039 0.000 0.801 228 E CB -0.186 29.527 29.700 0.022 0.000 0.750 228 E HN 0.652 nan 8.360 nan 0.000 0.452 229 W N 1.397 122.646 121.300 -0.086 0.000 2.342 229 W HA -0.163 4.497 4.660 0.000 0.000 0.297 229 W C 1.599 178.064 176.519 -0.090 0.000 1.213 229 W CA 1.343 58.633 57.345 -0.093 0.000 1.251 229 W CB -0.089 29.295 29.460 -0.127 0.000 1.136 229 W HN -0.017 nan 8.180 nan 0.000 0.526 230 L N 0.479 121.746 121.223 0.073 0.000 2.093 230 L HA -0.223 4.117 4.340 0.000 0.000 0.208 230 L C 2.294 179.052 176.870 -0.187 0.000 1.085 230 L CA 1.161 55.929 54.840 -0.120 0.000 0.755 230 L CB -0.988 41.075 42.059 0.007 0.000 0.904 230 L HN -0.011 nan 8.230 nan 0.000 0.435 231 N N 0.248 118.887 118.700 -0.102 0.000 2.244 231 N HA -0.162 4.578 4.740 0.000 0.000 0.183 231 N C 1.609 177.032 175.510 -0.145 0.000 1.016 231 N CA 1.170 54.163 53.050 -0.094 0.000 0.866 231 N CB -0.003 38.459 38.487 -0.041 0.000 0.980 231 N HN 0.485 nan 8.380 nan 0.000 0.430 232 E N -0.119 119.964 120.200 -0.195 0.000 2.371 232 E HA 0.105 4.455 4.350 0.000 0.000 0.194 232 E C 0.616 177.020 176.600 -0.327 0.000 1.012 232 E CA 0.326 56.597 56.400 -0.216 0.000 0.860 232 E CB 0.181 29.775 29.700 -0.176 0.000 0.811 232 E HN 0.295 nan 8.360 nan 0.000 0.502 233 N N 0.631 119.020 118.700 -0.519 0.000 2.187 233 N HA 0.030 4.770 4.740 0.000 0.000 0.212 233 N C -0.013 175.242 175.510 -0.424 0.000 1.152 233 N CA 0.440 53.133 53.050 -0.596 0.000 0.872 233 N CB 1.322 39.093 38.487 -1.194 0.000 1.025 233 N HN 0.137 nan 8.380 nan 0.000 0.514 234 T N -3.266 111.105 114.554 -0.305 0.000 2.671 234 T HA 0.276 4.626 4.350 0.000 0.000 0.300 234 T C -0.699 173.919 174.700 -0.136 0.000 1.238 234 T CA -0.595 61.385 62.100 -0.200 0.000 1.020 234 T CB 1.726 70.485 68.868 -0.181 0.000 1.503 234 T HN -0.273 nan 8.240 nan 0.000 0.497 235 D N 0.443 120.787 120.400 -0.093 0.000 2.340 235 D HA 0.264 4.904 4.640 0.000 0.000 0.217 235 D C 0.655 176.925 176.300 -0.049 0.000 1.081 235 D CA -0.030 53.931 54.000 -0.065 0.000 0.842 235 D CB 0.067 40.838 40.800 -0.048 0.000 0.934 235 D HN 0.433 nan 8.370 nan 0.000 0.511 236 L N 0.845 122.035 121.223 -0.054 0.000 2.473 236 L HA 0.072 4.412 4.340 0.000 0.000 0.268 236 L C 0.605 177.460 176.870 -0.025 0.000 1.215 236 L CA 0.034 54.854 54.840 -0.032 0.000 0.823 236 L CB 0.321 42.359 42.059 -0.034 0.000 1.099 236 L HN -0.191 nan 8.230 nan 0.000 0.483 237 D N 1.497 121.894 120.400 -0.006 0.000 2.473 237 D HA 0.379 5.019 4.640 0.000 0.000 0.226 237 D C -1.064 175.247 176.300 0.018 0.000 1.089 237 D CA -0.285 53.717 54.000 0.003 0.000 0.883 237 D CB 0.885 41.690 40.800 0.008 0.000 1.029 237 D HN 0.090 nan 8.370 nan 0.000 0.517 238 V N 3.345 123.273 119.914 0.023 0.000 2.417 238 V HA 0.496 4.616 4.120 0.000 0.000 0.291 238 V C 0.363 176.496 176.094 0.066 0.000 1.024 238 V CA -0.679 61.649 62.300 0.047 0.000 0.861 238 V CB 1.763 33.615 31.823 0.048 0.000 0.985 238 V HN 0.517 nan 8.190 nan 0.000 0.436 239 T N 5.629 120.229 114.554 0.078 0.000 2.786 239 T HA 0.484 4.835 4.350 0.000 0.000 0.283 239 T C -0.640 174.141 174.700 0.135 0.000 0.992 239 T CA -0.195 61.958 62.100 0.088 0.000 0.954 239 T CB 0.940 69.836 68.868 0.045 0.000 0.934 239 T HN 0.470 nan 8.240 nan 0.000 0.440 240 F N 4.764 124.732 119.950 0.030 0.000 2.396 240 F HA 0.669 5.196 4.527 0.000 0.000 0.343 240 F C -0.789 175.036 175.800 0.042 0.000 1.104 240 F CA -1.460 56.563 58.000 0.038 0.000 1.161 240 F CB 0.320 39.337 39.000 0.029 0.000 1.146 240 F HN 0.432 nan 8.300 nan 0.000 0.522 241 I N 5.423 125.405 120.570 -0.979 0.000 2.439 241 I HA 0.163 4.333 4.170 0.000 0.000 0.285 241 I C -1.206 174.311 176.117 -1.000 0.000 1.021 241 I CA -0.881 59.943 61.300 -0.793 0.000 1.091 241 I CB 1.662 39.477 38.000 -0.309 0.000 1.242 241 I HN 0.462 nan 8.210 nan 0.000 0.439 242 D N 8.030 127.972 120.400 -0.762 0.000 2.339 242 D HA 0.362 5.002 4.640 0.000 0.000 0.241 242 D C -0.529 175.736 176.300 -0.058 0.000 1.183 242 D CA 0.049 53.895 54.000 -0.256 0.000 0.859 242 D CB 0.725 41.546 40.800 0.035 0.000 1.067 242 D HN 0.323 nan 8.370 nan 0.000 0.484 243 I N 5.680 126.269 120.570 0.031 0.000 2.359 243 I HA 0.235 4.405 4.170 0.000 0.000 0.284 243 I C -1.960 174.109 176.117 -0.080 0.000 1.018 243 I CA -2.144 59.148 61.300 -0.014 0.000 1.173 243 I CB 1.537 39.532 38.000 -0.009 0.000 1.326 243 I HN 0.171 nan 8.210 nan 0.000 0.462 244 P HA -0.075 nan 4.420 nan 0.000 0.261 244 P C -0.713 176.367 177.300 -0.368 0.000 1.165 244 P CA 0.440 63.397 63.100 -0.239 0.000 0.759 244 P CB 0.306 31.951 31.700 -0.092 0.000 0.772 245 N N 3.777 122.135 118.700 -0.569 0.000 2.454 245 N HA 0.264 5.004 4.740 0.000 0.000 0.291 245 N C -2.187 173.231 175.510 -0.154 0.000 1.079 245 N CA -2.227 50.608 53.050 -0.358 0.000 0.893 245 N CB 1.416 39.661 38.487 -0.403 0.000 1.512 245 N HN 0.011 nan 8.380 nan 0.000 0.497 246 P HA 0.076 nan 4.420 nan 0.000 0.219 246 P C 0.236 177.564 177.300 0.047 0.000 1.150 246 P CA 0.649 63.749 63.100 -0.001 0.000 0.814 246 P CB 0.164 31.861 31.700 -0.005 0.000 0.787 247 A N 0.000 122.848 122.820 0.046 0.000 2.254 247 A HA 0.000 4.320 4.320 0.000 0.000 0.244 247 A CA 0.000 52.089 52.037 0.086 0.000 0.836 247 A CB 0.000 19.024 19.000 0.040 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486