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 2po2_1_A DATA FIRST_RESID 9 DATA SEQUENCE KLIDENGRRI DGRKKYELRP IKMEVGVLKN ANGSAYIEWG KNKIIAAVYG DATA SEQUENCE PRELHPKHLQ RPDRAILRVR YNMAPFSVEE RKKPGPDRRS IEISKVIKGA DATA SEQUENCE LEPALILEMF PRTAIDVFIE VLQADAGTRV AGITAASLAL ADAGIPMRDL DATA SEQUENCE VAACAAGKIE GEIVLDLNKE EDNYGEADVP VAIMPLKNDI TLLQMDGYLT DATA SEQUENCE KDEFIEAVKL AIKGAKAVYQ KQREALKEKY LKIAQE 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 0.000 176.593 176.600 -0.011 0.000 0.988 9 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 9 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 10 L N 5.556 126.785 121.223 0.009 0.000 2.442 10 L HA 0.370 4.712 4.340 0.003 0.000 0.261 10 L C 1.223 178.111 176.870 0.029 0.000 1.000 10 L CA -0.712 54.138 54.840 0.016 0.000 0.882 10 L CB 1.263 43.328 42.059 0.008 0.000 1.207 10 L HN 0.724 nan 8.230 nan 0.000 0.443 11 I N -1.727 118.869 120.570 0.044 0.000 2.676 11 I HA 0.014 4.186 4.170 0.003 0.000 0.259 11 I C -0.117 176.017 176.117 0.029 0.000 1.194 11 I CA 0.712 62.044 61.300 0.053 0.000 1.473 11 I CB -0.275 37.773 38.000 0.080 0.000 1.096 11 I HN 0.452 nan 8.210 nan 0.000 0.443 12 D N 1.570 121.980 120.400 0.018 0.000 2.278 12 D HA 0.607 5.249 4.640 0.003 0.000 0.245 12 D C -0.723 175.577 176.300 0.001 0.000 1.052 12 D CA 0.102 54.102 54.000 0.001 0.000 0.834 12 D CB 1.684 42.480 40.800 -0.005 0.000 1.194 12 D HN 0.033 nan 8.370 nan 0.000 0.481 13 E N 1.169 121.366 120.200 -0.005 0.000 4.758 13 E HA 0.085 4.437 4.350 0.003 0.000 0.355 13 E C -1.795 174.803 176.600 -0.003 0.000 1.092 13 E CA -0.350 56.048 56.400 -0.004 0.000 0.874 13 E CB -0.003 29.697 29.700 -0.000 0.000 1.073 13 E HN 0.266 nan 8.360 nan 0.000 0.615 14 N N 1.815 120.512 118.700 -0.005 0.000 2.594 14 N HA 0.394 5.136 4.740 0.003 0.000 0.280 14 N C -0.318 175.186 175.510 -0.010 0.000 1.156 14 N CA 0.246 53.292 53.050 -0.008 0.000 0.831 14 N CB 1.451 39.936 38.487 -0.003 0.000 1.379 14 N HN 0.521 nan 8.380 nan 0.000 0.536 15 G N 2.434 111.223 108.800 -0.018 0.000 3.678 15 G HA2 0.145 4.107 3.960 0.003 0.000 0.287 15 G HA3 0.145 4.107 3.960 0.003 0.000 0.287 15 G C 0.620 175.495 174.900 -0.042 0.000 1.280 15 G CA -0.193 44.889 45.100 -0.029 0.000 1.118 15 G HN 0.368 nan 8.290 nan 0.000 0.563 16 R N -0.323 120.160 120.500 -0.027 0.000 2.580 16 R HA 0.579 4.921 4.340 0.003 0.000 0.267 16 R C 0.503 176.791 176.300 -0.020 0.000 1.125 16 R CA -0.351 55.733 56.100 -0.026 0.000 1.188 16 R CB 0.837 31.130 30.300 -0.013 0.000 1.155 16 R HN 0.153 nan 8.270 nan 0.000 0.586 17 R N -0.029 120.463 120.500 -0.013 0.000 2.944 17 R HA 0.246 4.588 4.340 0.003 0.000 0.233 17 R C 1.522 177.829 176.300 0.012 0.000 1.346 17 R CA -0.782 55.317 56.100 -0.001 0.000 1.082 17 R CB 0.494 30.793 30.300 -0.002 0.000 1.434 17 R HN 0.475 nan 8.270 nan 0.000 0.510 18 I N 1.468 122.053 120.570 0.023 0.000 2.194 18 I HA -0.324 3.848 4.170 0.003 0.000 0.246 18 I C 1.368 177.502 176.117 0.028 0.000 1.093 18 I CA 1.955 63.273 61.300 0.030 0.000 1.355 18 I CB -0.065 37.962 38.000 0.045 0.000 1.046 18 I HN 0.629 nan 8.210 nan 0.000 0.413 19 D N -0.562 119.855 120.400 0.028 0.000 2.339 19 D HA 0.112 4.753 4.640 0.003 0.000 0.217 19 D C 1.484 177.797 176.300 0.022 0.000 1.050 19 D CA 0.745 54.762 54.000 0.028 0.000 0.856 19 D CB -0.021 40.800 40.800 0.036 0.000 0.922 19 D HN 0.372 nan 8.370 nan 0.000 0.518 20 G N 1.041 109.851 108.800 0.016 0.000 2.157 20 G HA2 -0.288 3.674 3.960 0.003 0.000 0.239 20 G HA3 -0.288 3.674 3.960 0.003 0.000 0.239 20 G C 0.301 175.203 174.900 0.004 0.000 0.982 20 G CA 0.051 45.157 45.100 0.009 0.000 0.650 20 G HN 0.682 nan 8.290 nan 0.000 0.527 21 R N 0.359 120.862 120.500 0.006 0.000 2.543 21 R HA 0.683 5.025 4.340 0.003 0.000 0.268 21 R C 0.256 176.542 176.300 -0.024 0.000 1.067 21 R CA -0.518 55.581 56.100 0.000 0.000 1.142 21 R CB 1.155 31.464 30.300 0.016 0.000 1.110 21 R HN 0.183 nan 8.270 nan 0.000 0.549 22 K N 0.543 120.921 120.400 -0.037 0.000 2.140 22 K HA 0.050 4.372 4.320 0.003 0.000 0.237 22 K C 1.005 177.514 176.600 -0.151 0.000 1.045 22 K CA -0.322 55.912 56.287 -0.090 0.000 0.896 22 K CB 0.623 33.080 32.500 -0.071 0.000 1.122 22 K HN 0.661 nan 8.250 nan 0.000 0.503 23 K N 0.211 120.407 120.400 -0.340 0.000 2.487 23 K HA -0.034 4.288 4.320 0.003 0.000 0.192 23 K C 0.016 176.351 176.600 -0.442 0.000 1.027 23 K CA 1.083 57.111 56.287 -0.430 0.000 1.054 23 K CB 0.246 32.461 32.500 -0.475 0.000 0.824 23 K HN 0.463 nan 8.250 nan 0.000 0.510 24 Y N 1.169 121.485 120.300 0.027 0.000 2.682 24 Y HA 0.369 4.920 4.550 0.003 0.000 0.251 24 Y C -0.329 175.587 175.900 0.028 0.000 1.172 24 Y CA -1.316 56.799 58.100 0.026 0.000 1.186 24 Y CB 0.277 38.747 38.460 0.017 0.000 1.216 24 Y HN 0.126 nan 8.280 nan 0.000 0.540 25 E N 1.027 121.290 120.200 0.104 0.000 2.301 25 E HA 0.446 4.798 4.350 0.003 0.000 0.275 25 E C -0.753 175.901 176.600 0.089 0.000 1.030 25 E CA -0.361 56.085 56.400 0.077 0.000 0.852 25 E CB 0.885 30.608 29.700 0.038 0.000 1.060 25 E HN 0.188 nan 8.360 nan 0.000 0.401 26 L N 3.464 124.727 121.223 0.068 0.000 2.399 26 L HA 0.407 4.749 4.340 0.003 0.000 0.266 26 L C 0.711 177.615 176.870 0.057 0.000 1.114 26 L CA -0.527 54.356 54.840 0.071 0.000 0.804 26 L CB 1.013 43.051 42.059 -0.035 0.000 1.146 26 L HN 0.517 nan 8.230 nan 0.000 0.451 27 R N 1.774 122.352 120.500 0.131 0.000 2.679 27 R HA 0.199 4.541 4.340 0.003 0.000 0.269 27 R C -2.245 174.047 176.300 -0.013 0.000 1.076 27 R CA -1.473 54.695 56.100 0.115 0.000 1.160 27 R CB 0.017 30.479 30.300 0.269 0.000 1.054 27 R HN 0.316 nan 8.270 nan 0.000 0.507 28 P HA -0.015 nan 4.420 nan 0.000 0.261 28 P C -0.766 176.472 177.300 -0.102 0.000 1.203 28 P CA 0.786 63.856 63.100 -0.050 0.000 0.767 28 P CB 0.233 31.930 31.700 -0.005 0.000 0.785 29 I N 4.127 124.570 120.570 -0.211 0.000 2.362 29 I HA 0.314 4.486 4.170 0.003 0.000 0.289 29 I C 0.477 176.494 176.117 -0.166 0.000 0.994 29 I CA -0.770 60.357 61.300 -0.290 0.000 1.158 29 I CB 1.431 39.078 38.000 -0.588 0.000 1.315 29 I HN 0.102 nan 8.210 nan 0.000 0.451 30 K N 7.709 128.044 120.400 -0.108 0.000 2.164 30 K HA 0.764 5.086 4.320 0.003 0.000 0.258 30 K C -0.719 175.827 176.600 -0.090 0.000 0.951 30 K CA -0.547 55.697 56.287 -0.073 0.000 0.844 30 K CB 2.050 34.536 32.500 -0.023 0.000 1.099 30 K HN 0.592 nan 8.250 nan 0.000 0.435 31 M N -0.058 119.510 119.600 -0.053 0.000 2.271 31 M HA 0.487 4.969 4.480 0.003 0.000 0.285 31 M C -1.352 174.960 176.300 0.019 0.000 1.059 31 M CA -0.676 54.604 55.300 -0.033 0.000 0.940 31 M CB 2.262 34.840 32.600 -0.037 0.000 1.636 31 M HN 0.512 nan 8.290 nan 0.000 0.460 32 E N 2.327 122.569 120.200 0.070 0.000 2.238 32 E HA 0.708 5.060 4.350 0.003 0.000 0.267 32 E C -1.847 174.800 176.600 0.079 0.000 0.887 32 E CA -0.858 55.593 56.400 0.086 0.000 0.769 32 E CB 3.138 32.920 29.700 0.137 0.000 1.187 32 E HN 0.686 nan 8.360 nan 0.000 0.416 33 V N 2.510 122.448 119.914 0.039 0.000 2.630 33 V HA 0.545 4.667 4.120 0.003 0.000 0.305 33 V C 0.474 176.569 176.094 0.001 0.000 1.046 33 V CA 0.564 62.876 62.300 0.019 0.000 0.934 33 V CB 1.556 33.375 31.823 -0.007 0.000 1.003 33 V HN 1.003 nan 8.190 nan 0.000 0.451 34 G N 3.298 112.093 108.800 -0.008 0.000 2.324 34 G HA2 -0.137 3.825 3.960 0.003 0.000 0.292 34 G HA3 -0.137 3.825 3.960 0.003 0.000 0.292 34 G C 0.226 175.117 174.900 -0.016 0.000 1.079 34 G CA 0.353 45.436 45.100 -0.029 0.000 1.026 34 G HN 1.567 nan 8.290 nan 0.000 0.506 35 V N -2.755 117.161 119.914 0.004 0.000 3.660 35 V HA 0.618 4.740 4.120 0.003 0.000 0.276 35 V C 0.964 177.048 176.094 -0.016 0.000 1.317 35 V CA 0.417 62.715 62.300 -0.002 0.000 1.097 35 V CB 0.104 31.939 31.823 0.020 0.000 0.863 35 V HN 0.441 nan 8.190 nan 0.000 0.438 36 L N 0.719 121.931 121.223 -0.017 0.000 2.385 36 L HA 0.504 4.846 4.340 0.003 0.000 0.273 36 L C 1.100 177.948 176.870 -0.037 0.000 0.990 36 L CA -0.504 54.324 54.840 -0.020 0.000 0.821 36 L CB 2.299 44.355 42.059 -0.005 0.000 1.279 36 L HN -0.038 nan 8.230 nan 0.000 0.412 37 K N 2.146 122.530 120.400 -0.028 0.000 2.025 37 K HA -0.088 4.234 4.320 0.003 0.000 0.207 37 K C 1.275 177.854 176.600 -0.035 0.000 1.049 37 K CA 1.447 57.716 56.287 -0.029 0.000 0.933 37 K CB 0.224 32.715 32.500 -0.016 0.000 0.714 37 K HN 0.649 nan 8.250 nan 0.000 0.438 38 N N 0.635 119.328 118.700 -0.012 0.000 2.173 38 N HA -0.056 4.686 4.740 0.003 0.000 0.184 38 N C 0.555 175.979 175.510 -0.144 0.000 1.025 38 N CA 0.621 53.683 53.050 0.020 0.000 0.852 38 N CB -0.142 38.427 38.487 0.136 0.000 0.998 38 N HN 0.168 nan 8.380 nan 0.000 0.427 39 A N 1.417 124.078 122.820 -0.265 0.000 2.507 39 A HA 0.014 4.336 4.320 0.003 0.000 0.235 39 A C 0.882 178.172 177.584 -0.490 0.000 1.070 39 A CA 0.029 51.627 52.037 -0.733 0.000 0.768 39 A CB -0.019 18.762 19.000 -0.365 0.000 1.011 39 A HN 0.323 nan 8.150 nan 0.000 0.502 40 N N 0.072 118.443 118.700 -0.549 0.000 2.331 40 N HA 0.212 4.954 4.740 0.003 0.000 0.180 40 N C 0.614 176.013 175.510 -0.185 0.000 1.019 40 N CA 1.228 54.118 53.050 -0.267 0.000 0.881 40 N CB 0.149 38.511 38.487 -0.207 0.000 0.972 40 N HN 0.826 nan 8.380 nan 0.000 0.435 41 G N -0.924 107.765 108.800 -0.186 0.000 2.706 41 G HA2 0.564 4.526 3.960 0.003 0.000 0.297 41 G HA3 0.564 4.526 3.960 0.003 0.000 0.297 41 G C -1.379 173.477 174.900 -0.072 0.000 1.403 41 G CA -0.540 44.499 45.100 -0.103 0.000 0.954 41 G HN 0.090 nan 8.290 nan 0.000 0.500 42 S N -0.823 114.857 115.700 -0.033 0.000 2.579 42 S HA 0.938 5.410 4.470 0.003 0.000 0.272 42 S C -0.599 174.025 174.600 0.040 0.000 1.141 42 S CA -0.365 57.844 58.200 0.015 0.000 0.843 42 S CB 1.969 65.177 63.200 0.013 0.000 1.122 42 S HN 2.262 nan 8.310 nan 0.000 0.468 43 A N 0.862 123.733 122.820 0.084 0.000 2.549 43 A HA 0.763 5.085 4.320 0.003 0.000 0.297 43 A C -2.013 175.681 177.584 0.183 0.000 1.061 43 A CA -0.669 51.431 52.037 0.104 0.000 0.690 43 A CB 1.302 20.349 19.000 0.080 0.000 1.287 43 A HN 1.260 nan 8.150 nan 0.000 0.402 44 Y N 1.267 121.592 120.300 0.042 0.000 2.429 44 Y HA 0.780 5.332 4.550 0.003 0.000 0.342 44 Y C -0.913 175.028 175.900 0.068 0.000 1.004 44 Y CA -1.381 56.751 58.100 0.054 0.000 1.075 44 Y CB 1.420 39.905 38.460 0.041 0.000 1.214 44 Y HN 0.725 nan 8.280 nan 0.000 0.455 45 I N 5.480 125.677 120.570 -0.621 0.000 2.499 45 I HA 0.347 4.519 4.170 0.003 0.000 0.288 45 I C -1.417 174.334 176.117 -0.610 0.000 1.048 45 I CA -0.500 60.532 61.300 -0.447 0.000 1.062 45 I CB 1.414 39.376 38.000 -0.064 0.000 1.238 45 I HN 0.693 nan 8.210 nan 0.000 0.426 46 E N 7.490 127.438 120.200 -0.420 0.000 2.113 46 E HA 0.189 4.541 4.350 0.003 0.000 0.273 46 E C -1.680 174.946 176.600 0.043 0.000 0.924 46 E CA -0.537 55.763 56.400 -0.166 0.000 0.764 46 E CB 1.671 31.320 29.700 -0.084 0.000 1.104 46 E HN 0.388 nan 8.360 nan 0.000 0.406 47 W N 4.236 125.482 121.300 -0.090 0.000 2.453 47 W HA 0.362 5.023 4.660 0.003 0.000 0.310 47 W C 0.386 176.895 176.519 -0.018 0.000 1.000 47 W CA -0.462 56.857 57.345 -0.043 0.000 1.367 47 W CB 0.317 29.757 29.460 -0.034 0.000 1.269 47 W HN 0.785 nan 8.180 nan 0.000 0.418 48 G N 5.113 114.129 108.800 0.360 0.000 2.629 48 G HA2 -0.390 3.572 3.960 0.003 0.000 0.313 48 G HA3 -0.390 3.572 3.960 0.003 0.000 0.313 48 G C 0.991 175.979 174.900 0.146 0.000 1.217 48 G CA 1.038 46.274 45.100 0.226 0.000 0.994 48 G HN 0.523 nan 8.290 nan 0.000 0.549 49 K N 1.566 122.033 120.400 0.111 0.000 2.404 49 K HA 0.094 4.416 4.320 0.003 0.000 0.194 49 K C 0.544 177.191 176.600 0.079 0.000 1.023 49 K CA -0.186 56.151 56.287 0.083 0.000 1.094 49 K CB 0.005 32.542 32.500 0.061 0.000 0.841 49 K HN 0.384 nan 8.250 nan 0.000 0.523 50 N N 2.350 121.097 118.700 0.078 0.000 2.518 50 N HA 0.054 4.796 4.740 0.003 0.000 0.266 50 N C -0.569 174.986 175.510 0.075 0.000 1.196 50 N CA 0.609 53.696 53.050 0.061 0.000 0.947 50 N CB 0.814 39.315 38.487 0.024 0.000 1.098 50 N HN -0.017 nan 8.380 nan 0.000 0.450 51 K N 2.355 122.809 120.400 0.089 0.000 2.613 51 K HA 0.517 4.839 4.320 0.003 0.000 0.248 51 K C -0.904 175.793 176.600 0.160 0.000 0.959 51 K CA -0.242 56.123 56.287 0.130 0.000 0.855 51 K CB 1.443 34.108 32.500 0.276 0.000 1.143 51 K HN 0.416 nan 8.250 nan 0.000 0.437 52 I N 3.646 124.263 120.570 0.079 0.000 2.619 52 I HA 0.452 4.624 4.170 0.003 0.000 0.292 52 I C -1.012 175.218 176.117 0.189 0.000 1.100 52 I CA -1.012 60.357 61.300 0.114 0.000 1.043 52 I CB 2.138 40.179 38.000 0.068 0.000 1.239 52 I HN 0.506 nan 8.210 nan 0.000 0.420 53 I N 4.805 125.505 120.570 0.217 0.000 2.433 53 I HA 0.707 4.879 4.170 0.003 0.000 0.292 53 I C -0.378 175.841 176.117 0.171 0.000 1.001 53 I CA -0.253 61.194 61.300 0.245 0.000 1.119 53 I CB 1.480 39.621 38.000 0.234 0.000 1.289 53 I HN 0.694 nan 8.210 nan 0.000 0.438 54 A N 6.101 129.018 122.820 0.161 0.000 2.330 54 A HA 0.926 5.248 4.320 0.003 0.000 0.327 54 A C -0.867 176.806 177.584 0.148 0.000 1.155 54 A CA -0.390 51.737 52.037 0.150 0.000 0.803 54 A CB 1.307 20.379 19.000 0.120 0.000 1.208 54 A HN 0.822 nan 8.150 nan 0.000 0.477 55 A N 1.525 124.466 122.820 0.200 0.000 2.413 55 A HA 0.770 5.092 4.320 0.003 0.000 0.307 55 A C -0.948 176.748 177.584 0.186 0.000 1.087 55 A CA -0.510 51.642 52.037 0.190 0.000 0.750 55 A CB 1.488 20.671 19.000 0.305 0.000 1.296 55 A HN 1.168 nan 8.150 nan 0.000 0.423 56 V N 1.492 121.435 119.914 0.049 0.000 2.604 56 V HA 0.570 4.692 4.120 0.003 0.000 0.305 56 V C -1.429 174.628 176.094 -0.061 0.000 1.043 56 V CA -0.385 61.932 62.300 0.028 0.000 0.888 56 V CB 1.372 33.174 31.823 -0.036 0.000 0.995 56 V HN 0.782 nan 8.190 nan 0.000 0.429 57 Y N 1.708 122.023 120.300 0.024 0.000 2.462 57 Y HA 0.757 5.308 4.550 0.003 0.000 0.346 57 Y C 0.798 176.666 175.900 -0.053 0.000 0.976 57 Y CA -0.262 57.849 58.100 0.018 0.000 1.044 57 Y CB 2.482 41.002 38.460 0.101 0.000 1.230 57 Y HN 0.653 nan 8.280 nan 0.000 0.455 58 G N 1.065 109.891 108.800 0.044 0.000 2.621 58 G HA2 0.189 4.151 3.960 0.003 0.000 0.209 58 G HA3 0.189 4.151 3.960 0.003 0.000 0.209 58 G C -2.353 172.447 174.900 -0.167 0.000 1.379 58 G CA -0.504 44.583 45.100 -0.022 0.000 0.766 58 G HN 0.407 nan 8.290 nan 0.000 0.599 59 P HA 0.221 nan 4.420 nan 0.000 0.262 59 P C -0.583 176.656 177.300 -0.101 0.000 1.182 59 P CA 0.550 63.506 63.100 -0.240 0.000 0.761 59 P CB 0.472 31.899 31.700 -0.455 0.000 0.795 60 R N 1.256 121.728 120.500 -0.046 0.000 2.795 60 R HA 0.462 4.804 4.340 0.003 0.000 0.275 60 R C -0.592 175.687 176.300 -0.035 0.000 0.981 60 R CA -1.093 55.001 56.100 -0.011 0.000 0.917 60 R CB 1.157 31.479 30.300 0.037 0.000 1.202 60 R HN 0.248 nan 8.270 nan 0.000 0.469 61 E N 1.716 121.894 120.200 -0.037 0.000 3.131 61 E HA -0.161 4.191 4.350 0.003 0.000 0.258 61 E C -0.764 175.713 176.600 -0.205 0.000 0.901 61 E CA 0.508 56.840 56.400 -0.114 0.000 0.964 61 E CB 0.468 30.134 29.700 -0.055 0.000 0.903 61 E HN 0.364 nan 8.360 nan 0.000 0.537 62 L N 6.097 127.142 121.223 -0.295 0.000 2.276 62 L HA 0.191 4.533 4.340 0.003 0.000 0.286 62 L C -0.438 176.097 176.870 -0.559 0.000 1.061 62 L CA -0.442 54.230 54.840 -0.281 0.000 0.807 62 L CB 0.428 42.382 42.059 -0.176 0.000 1.177 62 L HN 0.535 nan 8.230 nan 0.000 0.429 63 H N 4.464 123.514 119.070 -0.033 0.000 2.600 63 H HA 0.508 5.066 4.556 0.003 0.000 0.357 63 H C -2.283 173.001 175.328 -0.073 0.000 1.106 63 H CA -1.670 54.351 56.048 -0.044 0.000 1.193 63 H CB 1.883 31.634 29.762 -0.019 0.000 1.594 63 H HN 0.468 nan 8.280 nan 0.000 0.526 64 P HA 0.204 nan 4.420 nan 0.000 0.284 64 P C 0.563 177.877 177.300 0.024 0.000 1.258 64 P CA -0.705 62.455 63.100 0.100 0.000 0.824 64 P CB 1.946 33.667 31.700 0.035 0.000 1.038 65 K N 0.457 120.985 120.400 0.214 0.000 2.640 65 K HA -0.167 4.155 4.320 0.003 0.000 0.193 65 K C 1.238 177.891 176.600 0.088 0.000 1.036 65 K CA 0.895 57.253 56.287 0.120 0.000 0.962 65 K CB -0.316 32.296 32.500 0.188 0.000 0.791 65 K HN 0.619 nan 8.250 nan 0.000 0.491 66 H N -3.076 116.027 119.070 0.056 0.000 2.729 66 H HA 0.125 4.683 4.556 0.003 0.000 0.263 66 H C 1.562 176.904 175.328 0.024 0.000 0.961 66 H CA -0.086 55.983 56.048 0.035 0.000 1.217 66 H CB -0.256 29.526 29.762 0.034 0.000 1.447 66 H HN 0.010 nan 8.280 nan 0.000 0.496 67 L N 0.839 121.803 121.223 -0.433 0.000 2.349 67 L HA -0.116 4.226 4.340 0.003 0.000 0.220 67 L C 0.550 177.370 176.870 -0.084 0.000 1.130 67 L CA 0.834 55.532 54.840 -0.237 0.000 0.791 67 L CB -0.528 41.367 42.059 -0.273 0.000 0.918 67 L HN 0.474 nan 8.230 nan 0.000 0.444 68 Q N 1.168 120.932 119.800 -0.059 0.000 2.337 68 Q HA 0.167 4.509 4.340 0.003 0.000 0.270 68 Q C -0.236 175.762 176.000 -0.002 0.000 1.002 68 Q CA 0.050 55.832 55.803 -0.034 0.000 0.888 68 Q CB 0.602 29.321 28.738 -0.032 0.000 1.222 68 Q HN 0.297 nan 8.270 nan 0.000 0.400 69 R N 2.798 123.298 120.500 0.001 0.000 2.357 69 R HA 0.146 4.488 4.340 0.003 0.000 0.296 69 R C -1.742 174.566 176.300 0.013 0.000 1.052 69 R CA -1.816 54.291 56.100 0.012 0.000 0.988 69 R CB 0.538 30.846 30.300 0.013 0.000 1.025 69 R HN 0.448 nan 8.270 nan 0.000 0.469 70 P HA -0.071 nan 4.420 nan 0.000 0.227 70 P C 0.185 177.492 177.300 0.011 0.000 1.161 70 P CA 0.907 64.015 63.100 0.013 0.000 0.788 70 P CB 0.275 31.984 31.700 0.014 0.000 0.822 71 D N -0.467 119.939 120.400 0.010 0.000 2.398 71 D HA 0.043 4.685 4.640 0.003 0.000 0.210 71 D C 0.513 176.817 176.300 0.006 0.000 1.094 71 D CA 0.004 54.006 54.000 0.004 0.000 0.839 71 D CB 0.412 41.213 40.800 0.002 0.000 0.963 71 D HN 0.247 nan 8.370 nan 0.000 0.506 72 R N -1.347 119.165 120.500 0.020 0.000 2.709 72 R HA 0.627 4.969 4.340 0.003 0.000 0.270 72 R C -1.373 174.959 176.300 0.055 0.000 1.038 72 R CA -0.935 55.187 56.100 0.036 0.000 0.872 72 R CB 0.558 30.875 30.300 0.029 0.000 1.259 72 R HN -0.106 nan 8.270 nan 0.000 0.473 73 A N 2.402 125.279 122.820 0.096 0.000 2.406 73 A HA 0.489 4.811 4.320 0.003 0.000 0.243 73 A C 0.555 178.164 177.584 0.043 0.000 1.082 73 A CA -0.589 51.500 52.037 0.086 0.000 0.786 73 A CB 0.047 19.134 19.000 0.145 0.000 1.029 73 A HN 0.688 nan 8.150 nan 0.000 0.495 74 I N -0.598 119.980 120.570 0.014 0.000 2.525 74 I HA 0.618 4.790 4.170 0.003 0.000 0.301 74 I C -0.644 175.465 176.117 -0.013 0.000 0.992 74 I CA -0.806 60.493 61.300 -0.001 0.000 1.162 74 I CB 1.411 39.403 38.000 -0.014 0.000 1.332 74 I HN 0.557 nan 8.210 nan 0.000 0.458 75 L N 5.744 126.958 121.223 -0.015 0.000 2.275 75 L HA 0.536 4.878 4.340 0.003 0.000 0.288 75 L C -0.417 176.423 176.870 -0.050 0.000 1.046 75 L CA -0.470 54.350 54.840 -0.033 0.000 0.805 75 L CB 0.763 42.810 42.059 -0.020 0.000 1.193 75 L HN 0.769 nan 8.230 nan 0.000 0.426 76 R N 3.743 124.191 120.500 -0.087 0.000 2.561 76 R HA 0.640 4.982 4.340 0.003 0.000 0.297 76 R C -1.487 174.719 176.300 -0.156 0.000 0.969 76 R CA -0.744 55.296 56.100 -0.099 0.000 0.879 76 R CB 2.560 32.803 30.300 -0.095 0.000 1.178 76 R HN 0.324 nan 8.270 nan 0.000 0.445 77 V N 2.968 122.819 119.914 -0.106 0.000 2.540 77 V HA 0.494 4.616 4.120 0.003 0.000 0.302 77 V C -0.381 175.696 176.094 -0.029 0.000 1.035 77 V CA -0.856 61.386 62.300 -0.098 0.000 0.873 77 V CB 1.951 33.755 31.823 -0.031 0.000 0.992 77 V HN 0.654 nan 8.190 nan 0.000 0.428 78 R N 3.407 123.906 120.500 -0.001 0.000 2.451 78 R HA 0.495 4.837 4.340 0.003 0.000 0.307 78 R C -1.834 174.601 176.300 0.225 0.000 0.965 78 R CA -0.575 55.620 56.100 0.158 0.000 0.865 78 R CB 1.365 31.840 30.300 0.291 0.000 1.174 78 R HN 0.768 nan 8.270 nan 0.000 0.455 79 Y N 3.979 124.319 120.300 0.067 0.000 2.360 79 Y HA 0.512 5.064 4.550 0.003 0.000 0.337 79 Y C -1.238 174.689 175.900 0.045 0.000 1.039 79 Y CA -0.568 57.565 58.100 0.055 0.000 1.109 79 Y CB 1.478 39.952 38.460 0.023 0.000 1.201 79 Y HN 0.778 nan 8.280 nan 0.000 0.458 80 N N 5.032 123.410 118.700 -0.537 0.000 2.367 80 N HA 0.405 5.147 4.740 0.003 0.000 0.278 80 N C -1.899 173.303 175.510 -0.513 0.000 1.117 80 N CA -0.631 52.204 53.050 -0.359 0.000 0.867 80 N CB 1.537 39.934 38.487 -0.150 0.000 1.649 80 N HN 0.661 nan 8.380 nan 0.000 0.479 81 M N 2.268 121.649 119.600 -0.364 0.000 2.268 81 M HA 0.583 5.065 4.480 0.003 0.000 0.344 81 M C 0.178 176.301 176.300 -0.295 0.000 1.106 81 M CA -1.035 54.083 55.300 -0.304 0.000 1.010 81 M CB 1.650 34.132 32.600 -0.197 0.000 1.649 81 M HN 0.639 nan 8.290 nan 0.000 0.443 82 A N 3.870 126.455 122.820 -0.393 0.000 2.466 82 A HA 0.282 4.604 4.320 0.003 0.000 0.238 82 A C -1.754 175.437 177.584 -0.655 0.000 1.074 82 A CA -1.011 50.614 52.037 -0.686 0.000 0.774 82 A CB -0.430 17.796 19.000 -1.290 0.000 1.015 82 A HN 0.644 nan 8.150 nan 0.000 0.498 83 P HA -0.160 nan 4.420 nan 0.000 0.218 83 P C 0.749 177.926 177.300 -0.205 0.000 1.148 83 P CA 1.645 64.564 63.100 -0.302 0.000 0.822 83 P CB -0.092 31.508 31.700 -0.167 0.000 0.784 84 F N -1.917 118.029 119.950 -0.008 0.000 2.797 84 F HA 0.218 4.746 4.527 0.003 0.000 0.302 84 F C 1.682 177.482 175.800 0.001 0.000 1.130 84 F CA 0.176 58.175 58.000 -0.002 0.000 1.387 84 F CB -1.331 37.668 39.000 -0.001 0.000 1.107 84 F HN -0.140 nan 8.300 nan 0.000 0.577 85 S N 0.063 115.744 115.700 -0.030 0.000 2.461 85 S HA 0.087 4.559 4.470 0.003 0.000 0.228 85 S C 0.715 175.342 174.600 0.044 0.000 1.005 85 S CA 0.401 58.627 58.200 0.043 0.000 0.942 85 S CB -1.037 62.121 63.200 -0.070 0.000 0.776 85 S HN 0.264 nan 8.310 nan 0.000 0.514 86 V N -1.690 118.237 119.914 0.022 0.000 3.166 86 V HA 0.518 4.640 4.120 0.003 0.000 0.317 86 V C 1.255 177.369 176.094 0.034 0.000 1.136 86 V CA -0.972 61.340 62.300 0.018 0.000 1.035 86 V CB 1.328 33.149 31.823 -0.003 0.000 1.110 86 V HN 0.075 nan 8.190 nan 0.000 0.450 87 E N -0.059 120.157 120.200 0.026 0.000 2.031 87 E HA -0.096 4.256 4.350 0.003 0.000 0.193 87 E C 0.201 176.819 176.600 0.031 0.000 0.994 87 E CA 1.147 57.566 56.400 0.032 0.000 0.800 87 E CB 0.217 29.933 29.700 0.027 0.000 0.752 87 E HN 0.758 nan 8.360 nan 0.000 0.447 88 E N 1.810 122.023 120.200 0.022 0.000 2.044 88 E HA 0.074 4.425 4.350 0.003 0.000 0.282 88 E C -0.309 176.299 176.600 0.013 0.000 1.031 88 E CA -0.247 56.164 56.400 0.019 0.000 0.824 88 E CB 0.662 30.372 29.700 0.016 0.000 1.076 88 E HN 0.087 nan 8.360 nan 0.000 0.395 89 R N 3.332 123.843 120.500 0.019 0.000 2.730 89 R HA -0.130 4.212 4.340 0.003 0.000 0.327 89 R C 0.056 176.350 176.300 -0.009 0.000 0.825 89 R CA 0.573 56.680 56.100 0.012 0.000 1.130 89 R CB 0.105 30.421 30.300 0.026 0.000 0.883 89 R HN 0.297 nan 8.270 nan 0.000 0.407 90 K N 5.077 125.458 120.400 -0.032 0.000 2.338 90 K HA -0.014 4.308 4.320 0.003 0.000 0.290 90 K C 0.025 176.595 176.600 -0.049 0.000 1.069 90 K CA -0.044 56.218 56.287 -0.041 0.000 0.941 90 K CB 0.447 32.910 32.500 -0.061 0.000 1.023 90 K HN 0.440 nan 8.250 nan 0.000 0.477 91 K N 5.437 125.819 120.400 -0.030 0.000 2.543 91 K HA -0.056 4.266 4.320 0.003 0.000 0.279 91 K C -2.072 174.501 176.600 -0.044 0.000 1.001 91 K CA -0.820 55.449 56.287 -0.029 0.000 1.088 91 K CB 0.338 32.828 32.500 -0.017 0.000 0.863 91 K HN 0.337 nan 8.250 nan 0.000 0.488 92 P HA 0.076 nan 4.420 nan 0.000 0.266 92 P C 0.041 177.316 177.300 -0.042 0.000 1.195 92 P CA 0.192 63.256 63.100 -0.060 0.000 0.768 92 P CB 0.862 32.530 31.700 -0.054 0.000 0.838 93 G N 2.569 111.342 108.800 -0.045 0.000 2.343 93 G HA2 0.069 4.031 3.960 0.003 0.000 0.465 93 G HA3 0.069 4.031 3.960 0.003 0.000 0.465 93 G C -3.423 171.469 174.900 -0.014 0.000 1.282 93 G CA -0.990 44.095 45.100 -0.026 0.000 0.996 93 G HN 0.352 nan 8.290 nan 0.000 0.521 94 P HA 0.449 nan 4.420 nan 0.000 0.284 94 P C -1.057 176.255 177.300 0.020 0.000 1.253 94 P CA -0.084 63.028 63.100 0.021 0.000 0.800 94 P CB 1.199 32.915 31.700 0.027 0.000 0.961 95 D N 0.472 120.891 120.400 0.032 0.000 2.531 95 D HA 0.251 4.893 4.640 0.003 0.000 0.244 95 D C 0.970 177.288 176.300 0.031 0.000 1.090 95 D CA -0.907 53.109 54.000 0.026 0.000 0.989 95 D CB 1.026 41.838 40.800 0.020 0.000 1.433 95 D HN 0.054 nan 8.370 nan 0.000 0.492 96 R N 0.268 120.779 120.500 0.019 0.000 2.113 96 R HA -0.194 4.148 4.340 0.003 0.000 0.244 96 R C 2.040 178.347 176.300 0.012 0.000 1.142 96 R CA 1.314 57.422 56.100 0.013 0.000 0.953 96 R CB -0.635 29.668 30.300 0.006 0.000 0.860 96 R HN 0.540 nan 8.270 nan 0.000 0.438 97 R N 1.048 121.557 120.500 0.015 0.000 2.097 97 R HA -0.138 4.204 4.340 0.003 0.000 0.236 97 R C 2.300 178.611 176.300 0.019 0.000 1.135 97 R CA 2.346 58.451 56.100 0.008 0.000 0.934 97 R CB -0.217 30.096 30.300 0.021 0.000 0.846 97 R HN 0.181 nan 8.270 nan 0.000 0.431 98 S N 0.260 116.019 115.700 0.098 0.000 2.442 98 S HA -0.091 4.381 4.470 0.003 0.000 0.236 98 S C 1.830 176.508 174.600 0.130 0.000 1.007 98 S CA 1.022 59.356 58.200 0.223 0.000 0.965 98 S CB -0.109 63.265 63.200 0.289 0.000 0.773 98 S HN 0.310 nan 8.310 nan 0.000 0.504 99 I N 1.142 121.750 120.570 0.063 0.000 2.400 99 I HA -0.078 4.094 4.170 0.003 0.000 0.248 99 I C 2.658 178.779 176.117 0.007 0.000 1.109 99 I CA 0.955 62.280 61.300 0.042 0.000 1.425 99 I CB -0.128 37.891 38.000 0.031 0.000 1.094 99 I HN 0.294 nan 8.210 nan 0.000 0.425 100 E N 1.509 121.699 120.200 -0.016 0.000 2.106 100 E HA -0.202 4.150 4.350 0.003 0.000 0.192 100 E C 2.322 178.872 176.600 -0.084 0.000 0.984 100 E CA 1.211 57.586 56.400 -0.042 0.000 0.806 100 E CB 0.049 29.723 29.700 -0.043 0.000 0.750 100 E HN 0.465 nan 8.360 nan 0.000 0.458 101 I N 0.808 121.289 120.570 -0.148 0.000 2.315 101 I HA -0.222 3.950 4.170 0.003 0.000 0.248 101 I C 2.467 178.461 176.117 -0.206 0.000 1.117 101 I CA 0.773 61.889 61.300 -0.306 0.000 1.404 101 I CB -0.230 37.338 38.000 -0.721 0.000 1.071 101 I HN 0.083 nan 8.210 nan 0.000 0.419 102 S N 0.524 116.180 115.700 -0.073 0.000 2.370 102 S HA -0.242 4.230 4.470 0.003 0.000 0.226 102 S C 2.014 176.607 174.600 -0.012 0.000 1.033 102 S CA 1.443 59.654 58.200 0.018 0.000 1.011 102 S CB -0.235 63.012 63.200 0.078 0.000 0.852 102 S HN 0.367 nan 8.310 nan 0.000 0.457 103 K N 0.593 120.980 120.400 -0.023 0.000 2.148 103 K HA 0.016 4.337 4.320 0.003 0.000 0.204 103 K C 1.864 178.447 176.600 -0.028 0.000 1.050 103 K CA 0.876 57.152 56.287 -0.019 0.000 0.942 103 K CB -0.087 32.403 32.500 -0.017 0.000 0.724 103 K HN 0.159 nan 8.250 nan 0.000 0.446 104 V N 0.988 120.873 119.914 -0.048 0.000 2.725 104 V HA -0.101 4.021 4.120 0.003 0.000 0.247 104 V C 1.961 178.028 176.094 -0.045 0.000 1.058 104 V CA 0.903 63.174 62.300 -0.049 0.000 1.080 104 V CB -0.056 31.726 31.823 -0.069 0.000 0.713 104 V HN 0.281 nan 8.190 nan 0.000 0.465 105 I N -0.001 120.536 120.570 -0.055 0.000 2.179 105 I HA -0.266 3.906 4.170 0.003 0.000 0.242 105 I C 2.522 178.633 176.117 -0.010 0.000 1.088 105 I CA 1.793 63.076 61.300 -0.028 0.000 1.357 105 I CB -0.503 37.489 38.000 -0.014 0.000 1.051 105 I HN 0.265 nan 8.210 nan 0.000 0.409 106 K N 1.338 121.731 120.400 -0.013 0.000 2.074 106 K HA -0.211 4.111 4.320 0.003 0.000 0.209 106 K C 1.939 178.535 176.600 -0.007 0.000 1.048 106 K CA 1.916 58.196 56.287 -0.012 0.000 0.926 106 K CB -0.402 32.089 32.500 -0.015 0.000 0.713 106 K HN 0.418 nan 8.250 nan 0.000 0.444 107 G N -0.775 108.020 108.800 -0.009 0.000 2.744 107 G HA2 -0.020 3.942 3.960 0.003 0.000 0.211 107 G HA3 -0.020 3.942 3.960 0.003 0.000 0.211 107 G C 1.215 176.114 174.900 -0.001 0.000 1.143 107 G CA 0.584 45.681 45.100 -0.005 0.000 0.788 107 G HN 0.424 nan 8.290 nan 0.000 0.534 108 A N 0.006 122.825 122.820 -0.001 0.000 2.014 108 A HA 0.412 4.734 4.320 0.003 0.000 0.210 108 A C 2.180 179.772 177.584 0.014 0.000 1.188 108 A CA 0.241 52.282 52.037 0.006 0.000 0.731 108 A CB -0.030 18.973 19.000 0.005 0.000 0.858 108 A HN 0.283 nan 8.150 nan 0.000 0.464 109 L N -0.982 120.250 121.223 0.014 0.000 2.202 109 L HA -0.011 4.331 4.340 0.003 0.000 0.205 109 L C 2.434 179.316 176.870 0.020 0.000 1.083 109 L CA 0.720 55.572 54.840 0.020 0.000 0.790 109 L CB -0.469 41.599 42.059 0.016 0.000 0.942 109 L HN 0.430 nan 8.230 nan 0.000 0.452 110 E N 0.734 120.942 120.200 0.013 0.000 2.065 110 E HA -0.242 4.110 4.350 0.003 0.000 0.201 110 E C -0.564 176.049 176.600 0.021 0.000 1.016 110 E CA 1.851 58.260 56.400 0.016 0.000 0.818 110 E CB -0.875 28.830 29.700 0.009 0.000 0.749 110 E HN 0.379 nan 8.360 nan 0.000 0.453 111 P HA -0.092 nan 4.420 nan 0.000 0.225 111 P C 0.561 177.874 177.300 0.022 0.000 1.148 111 P CA 1.321 64.430 63.100 0.016 0.000 0.779 111 P CB 0.028 31.734 31.700 0.009 0.000 0.780 112 A N -1.336 121.501 122.820 0.028 0.000 2.169 112 A HA 0.096 4.417 4.320 0.003 0.000 0.212 112 A C 0.944 178.557 177.584 0.049 0.000 1.153 112 A CA 0.369 52.429 52.037 0.038 0.000 0.756 112 A CB -0.681 18.346 19.000 0.045 0.000 0.813 112 A HN 0.135 nan 8.150 nan 0.000 0.471 113 L N 0.176 121.429 121.223 0.051 0.000 2.309 113 L HA 0.401 4.743 4.340 0.003 0.000 0.282 113 L C -0.789 176.124 176.870 0.073 0.000 1.036 113 L CA -0.750 54.134 54.840 0.072 0.000 0.806 113 L CB 1.738 43.839 42.059 0.070 0.000 1.220 113 L HN 0.101 nan 8.230 nan 0.000 0.429 114 I N 4.335 124.960 120.570 0.092 0.000 2.213 114 I HA 0.041 4.213 4.170 0.003 0.000 0.295 114 I C 1.191 177.358 176.117 0.082 0.000 1.172 114 I CA 0.343 61.679 61.300 0.059 0.000 1.443 114 I CB 0.127 38.142 38.000 0.025 0.000 1.491 114 I HN 0.587 nan 8.210 nan 0.000 0.652 115 L N 2.737 124.010 121.223 0.084 0.000 2.201 115 L HA -0.160 4.182 4.340 0.003 0.000 0.212 115 L C 1.778 178.695 176.870 0.079 0.000 1.105 115 L CA 1.074 55.985 54.840 0.118 0.000 0.775 115 L CB -0.250 41.855 42.059 0.075 0.000 0.913 115 L HN 0.519 nan 8.230 nan 0.000 0.440 116 E N -0.645 119.559 120.200 0.007 0.000 2.478 116 E HA -0.152 4.200 4.350 0.003 0.000 0.198 116 E C 1.960 178.488 176.600 -0.120 0.000 1.046 116 E CA 0.639 57.019 56.400 -0.033 0.000 0.870 116 E CB -0.252 29.426 29.700 -0.036 0.000 0.818 116 E HN 0.431 nan 8.360 nan 0.000 0.527 117 M N -0.423 119.032 119.600 -0.242 0.000 2.374 117 M HA 0.018 4.500 4.480 0.003 0.000 0.264 117 M C -0.195 175.572 176.300 -0.887 0.000 1.067 117 M CA 1.103 56.012 55.300 -0.653 0.000 1.103 117 M CB 0.331 32.320 32.600 -1.018 0.000 1.402 117 M HN 0.031 nan 8.290 nan 0.000 0.444 118 F N -0.176 119.774 119.950 -0.000 0.000 2.646 118 F HA 0.349 4.878 4.527 0.003 0.000 0.336 118 F C -2.314 173.482 175.800 -0.007 0.000 1.437 118 F CA -2.540 55.459 58.000 -0.002 0.000 1.142 118 F CB -0.017 38.982 39.000 -0.001 0.000 1.530 118 F HN -0.163 nan 8.300 nan 0.000 0.591 119 P HA 0.057 nan 4.420 nan 0.000 0.266 119 P C 0.216 177.550 177.300 0.056 0.000 1.195 119 P CA 0.404 63.538 63.100 0.056 0.000 0.768 119 P CB 0.712 32.424 31.700 0.020 0.000 0.838 120 R N -2.087 118.432 120.500 0.033 0.000 3.804 120 R HA -0.079 4.263 4.340 0.003 0.000 0.459 120 R C 0.543 176.833 176.300 -0.017 0.000 1.009 120 R CA 1.198 57.300 56.100 0.003 0.000 1.210 120 R CB -2.975 27.326 30.300 0.000 0.000 1.860 120 R HN 0.733 nan 8.270 nan 0.000 0.526 121 T N -2.190 112.371 114.554 0.012 0.000 2.949 121 T HA 0.852 5.204 4.350 0.003 0.000 0.287 121 T C -0.020 174.668 174.700 -0.020 0.000 1.034 121 T CA -0.206 61.889 62.100 -0.008 0.000 1.018 121 T CB 2.585 71.468 68.868 0.025 0.000 1.135 121 T HN 0.349 nan 8.240 nan 0.000 0.532 122 A N 1.002 123.798 122.820 -0.040 0.000 2.350 122 A HA 0.767 5.089 4.320 0.003 0.000 0.324 122 A C -0.436 177.118 177.584 -0.051 0.000 1.118 122 A CA -1.071 50.941 52.037 -0.042 0.000 0.783 122 A CB 0.564 19.534 19.000 -0.050 0.000 1.236 122 A HN 0.878 nan 8.150 nan 0.000 0.457 123 I N 2.440 122.975 120.570 -0.057 0.000 2.328 123 I HA 0.223 4.395 4.170 0.003 0.000 0.287 123 I C -0.959 175.099 176.117 -0.097 0.000 1.012 123 I CA -0.510 60.745 61.300 -0.075 0.000 1.195 123 I CB 1.399 39.350 38.000 -0.083 0.000 1.350 123 I HN 0.495 nan 8.210 nan 0.000 0.464 124 D N 6.723 127.059 120.400 -0.107 0.000 2.317 124 D HA 0.319 4.961 4.640 0.003 0.000 0.234 124 D C -0.418 175.631 176.300 -0.419 0.000 1.112 124 D CA -0.086 53.744 54.000 -0.282 0.000 0.840 124 D CB 2.371 43.030 40.800 -0.235 0.000 1.078 124 D HN 0.047 nan 8.370 nan 0.000 0.486 125 V N 3.694 123.287 119.914 -0.536 0.000 2.384 125 V HA 0.415 4.537 4.120 0.003 0.000 0.287 125 V C -0.411 175.341 176.094 -0.571 0.000 1.020 125 V CA -0.707 61.363 62.300 -0.384 0.000 0.850 125 V CB 0.778 32.513 31.823 -0.147 0.000 0.987 125 V HN 0.321 nan 8.190 nan 0.000 0.436 126 F N 5.060 125.073 119.950 0.104 0.000 2.458 126 F HA 0.661 5.190 4.527 0.003 0.000 0.336 126 F C -0.002 175.844 175.800 0.077 0.000 1.114 126 F CA -0.631 57.419 58.000 0.083 0.000 0.987 126 F CB 1.736 40.789 39.000 0.088 0.000 1.130 126 F HN 0.241 nan 8.300 nan 0.000 0.458 127 I N 3.406 124.114 120.570 0.230 0.000 2.382 127 I HA 0.266 4.438 4.170 0.003 0.000 0.286 127 I C -0.706 175.421 176.117 0.018 0.000 1.002 127 I CA -0.446 60.941 61.300 0.144 0.000 1.135 127 I CB 1.311 39.430 38.000 0.199 0.000 1.288 127 I HN 0.450 nan 8.210 nan 0.000 0.448 128 E N 5.971 126.185 120.200 0.024 0.000 2.129 128 E HA 0.244 4.596 4.350 0.003 0.000 0.268 128 E C -0.725 175.838 176.600 -0.061 0.000 0.900 128 E CA -0.567 55.798 56.400 -0.057 0.000 0.755 128 E CB 2.648 32.348 29.700 -0.000 0.000 1.117 128 E HN 0.350 nan 8.360 nan 0.000 0.410 129 V N 5.693 125.497 119.914 -0.184 0.000 2.368 129 V HA 0.159 4.281 4.120 0.003 0.000 0.266 129 V C 0.616 176.680 176.094 -0.049 0.000 1.045 129 V CA 0.021 62.257 62.300 -0.105 0.000 0.899 129 V CB -0.114 31.630 31.823 -0.132 0.000 1.006 129 V HN 0.726 nan 8.190 nan 0.000 0.470 130 L N 4.270 125.544 121.223 0.084 0.000 2.307 130 L HA 0.366 4.708 4.340 0.003 0.000 0.211 130 L C 1.082 178.100 176.870 0.247 0.000 1.099 130 L CA 0.544 55.510 54.840 0.210 0.000 0.816 130 L CB 0.002 42.235 42.059 0.290 0.000 0.952 130 L HN 0.797 nan 8.230 nan 0.000 0.455 131 Q N -0.495 119.398 119.800 0.155 0.000 2.426 131 Q HA 0.670 5.012 4.340 0.003 0.000 0.278 131 Q C -1.998 174.045 176.000 0.071 0.000 1.007 131 Q CA -0.494 55.385 55.803 0.127 0.000 0.850 131 Q CB 2.733 31.556 28.738 0.142 0.000 1.427 131 Q HN 0.065 nan 8.270 nan 0.000 0.391 132 A N 2.159 125.007 122.820 0.046 0.000 2.449 132 A HA 0.664 4.986 4.320 0.003 0.000 0.302 132 A C -1.276 176.311 177.584 0.006 0.000 1.048 132 A CA -0.358 51.690 52.037 0.018 0.000 0.708 132 A CB 1.835 20.843 19.000 0.012 0.000 1.274 132 A HN 0.755 nan 8.150 nan 0.000 0.410 133 D N 0.186 120.573 120.400 -0.021 0.000 3.404 133 D HA 0.503 5.144 4.640 0.003 0.000 0.329 133 D C -0.184 176.074 176.300 -0.070 0.000 1.421 133 D CA 1.277 55.259 54.000 -0.031 0.000 0.742 133 D CB 0.491 41.289 40.800 -0.003 0.000 1.290 133 D HN 1.806 nan 8.370 nan 0.000 0.600 134 A N -0.722 122.047 122.820 -0.085 0.000 2.435 134 A HA 0.354 4.675 4.320 0.003 0.000 0.686 134 A C 1.351 178.810 177.584 -0.208 0.000 0.138 134 A CA 0.738 52.703 52.037 -0.120 0.000 0.024 134 A CB -1.188 17.746 19.000 -0.110 0.000 3.974 134 A HN 1.459 nan 8.150 nan 0.000 0.548 135 G N 0.345 109.005 108.800 -0.234 0.000 2.136 135 G HA2 -0.039 3.923 3.960 0.003 0.000 0.242 135 G HA3 -0.039 3.923 3.960 0.003 0.000 0.242 135 G C 1.691 176.359 174.900 -0.387 0.000 0.989 135 G CA 1.742 46.604 45.100 -0.396 0.000 0.682 135 G HN 2.822 nan 8.290 nan 0.000 0.522 136 T N -0.849 113.599 114.554 -0.177 0.000 2.777 136 T HA -0.121 4.231 4.350 0.003 0.000 0.266 136 T C 2.342 177.047 174.700 0.009 0.000 1.040 136 T CA 1.777 63.858 62.100 -0.032 0.000 1.141 136 T CB -0.305 68.649 68.868 0.143 0.000 0.868 136 T HN 0.865 nan 8.240 nan 0.000 0.444 137 R N 1.841 122.287 120.500 -0.089 0.000 2.105 137 R HA -0.062 4.280 4.340 0.003 0.000 0.239 137 R C 2.464 178.711 176.300 -0.088 0.000 1.135 137 R CA 1.941 57.951 56.100 -0.151 0.000 0.967 137 R CB -1.172 28.963 30.300 -0.276 0.000 0.861 137 R HN 0.527 nan 8.270 nan 0.000 0.442 138 V N -1.417 118.411 119.914 -0.143 0.000 2.488 138 V HA 0.149 4.271 4.120 0.003 0.000 0.246 138 V C 2.558 178.621 176.094 -0.052 0.000 1.046 138 V CA 1.169 63.407 62.300 -0.104 0.000 1.053 138 V CB -0.759 30.982 31.823 -0.136 0.000 0.679 138 V HN 0.372 nan 8.190 nan 0.000 0.458 139 A N 1.506 124.196 122.820 -0.218 0.000 1.933 139 A HA 0.042 4.364 4.320 0.003 0.000 0.218 139 A C 2.358 180.024 177.584 0.138 0.000 1.175 139 A CA 2.063 54.132 52.037 0.053 0.000 0.628 139 A CB -1.480 17.493 19.000 -0.045 0.000 0.814 139 A HN 0.699 nan 8.150 nan 0.000 0.444 140 G N 0.064 108.920 108.800 0.093 0.000 2.433 140 G HA2 -0.183 3.779 3.960 0.003 0.000 0.216 140 G HA3 -0.183 3.779 3.960 0.003 0.000 0.216 140 G C 1.537 176.510 174.900 0.122 0.000 1.186 140 G CA 1.071 46.254 45.100 0.139 0.000 0.779 140 G HN 0.456 nan 8.290 nan 0.000 0.543 141 I N 0.835 121.461 120.570 0.094 0.000 2.151 141 I HA -0.220 3.952 4.170 0.003 0.000 0.243 141 I C 2.991 179.174 176.117 0.111 0.000 1.080 141 I CA 1.621 62.971 61.300 0.085 0.000 1.339 141 I CB -0.484 37.553 38.000 0.062 0.000 1.039 141 I HN 0.113 nan 8.210 nan 0.000 0.409 142 T N 0.416 115.061 114.554 0.151 0.000 2.759 142 T HA -0.151 4.201 4.350 0.003 0.000 0.269 142 T C 1.881 176.662 174.700 0.134 0.000 1.042 142 T CA 1.495 63.700 62.100 0.175 0.000 1.140 142 T CB -0.186 68.850 68.868 0.279 0.000 0.864 142 T HN 0.514 nan 8.240 nan 0.000 0.455 143 A N 0.849 123.746 122.820 0.128 0.000 1.975 143 A HA 0.463 4.785 4.320 0.003 0.000 0.215 143 A C 2.578 180.217 177.584 0.091 0.000 1.170 143 A CA 1.269 53.367 52.037 0.101 0.000 0.656 143 A CB -0.853 18.206 19.000 0.099 0.000 0.821 143 A HN 0.459 nan 8.150 nan 0.000 0.449 144 A N -0.209 122.666 122.820 0.092 0.000 1.851 144 A HA -0.138 4.183 4.320 0.003 0.000 0.216 144 A C 2.399 180.020 177.584 0.062 0.000 1.195 144 A CA 2.180 54.261 52.037 0.073 0.000 0.622 144 A CB -1.230 17.809 19.000 0.065 0.000 0.831 144 A HN 0.419 nan 8.150 nan 0.000 0.444 145 S N -0.301 115.441 115.700 0.071 0.000 2.407 145 S HA -0.267 4.205 4.470 0.003 0.000 0.244 145 S C 1.837 176.477 174.600 0.067 0.000 1.077 145 S CA 2.016 60.261 58.200 0.075 0.000 1.159 145 S CB -0.675 62.583 63.200 0.098 0.000 1.045 145 S HN 0.480 nan 8.310 nan 0.000 0.438 146 L N 0.643 121.906 121.223 0.066 0.000 2.079 146 L HA -0.161 4.181 4.340 0.003 0.000 0.210 146 L C 2.648 179.542 176.870 0.040 0.000 1.081 146 L CA 1.266 56.137 54.840 0.053 0.000 0.752 146 L CB -0.543 41.544 42.059 0.047 0.000 0.896 146 L HN 0.367 nan 8.230 nan 0.000 0.433 147 A N -0.375 122.469 122.820 0.041 0.000 1.968 147 A HA -0.086 4.236 4.320 0.003 0.000 0.217 147 A C 2.232 179.819 177.584 0.006 0.000 1.169 147 A CA 1.065 53.117 52.037 0.025 0.000 0.638 147 A CB -0.444 18.581 19.000 0.042 0.000 0.812 147 A HN 0.327 nan 8.150 nan 0.000 0.446 148 L N -0.811 120.423 121.223 0.018 0.000 1.988 148 L HA -0.155 4.187 4.340 0.003 0.000 0.207 148 L C 3.154 180.038 176.870 0.023 0.000 1.071 148 L CA 1.099 55.946 54.840 0.012 0.000 0.744 148 L CB -0.681 41.392 42.059 0.025 0.000 0.893 148 L HN 0.402 nan 8.230 nan 0.000 0.433 149 A N 0.036 122.886 122.820 0.050 0.000 1.903 149 A HA -0.362 3.960 4.320 0.003 0.000 0.219 149 A C 1.953 179.566 177.584 0.049 0.000 1.191 149 A CA 2.492 54.575 52.037 0.076 0.000 0.638 149 A CB -0.936 18.125 19.000 0.102 0.000 0.823 149 A HN 0.491 nan 8.150 nan 0.000 0.451 150 D N -0.360 120.046 120.400 0.010 0.000 2.158 150 D HA -0.070 4.571 4.640 0.003 0.000 0.197 150 D C 1.848 178.118 176.300 -0.050 0.000 0.995 150 D CA 1.554 55.530 54.000 -0.040 0.000 0.846 150 D CB -0.229 40.546 40.800 -0.041 0.000 0.941 150 D HN 0.397 nan 8.370 nan 0.000 0.456 151 A N -0.825 121.969 122.820 -0.043 0.000 2.239 151 A HA 0.321 4.643 4.320 0.003 0.000 0.209 151 A C 1.847 179.402 177.584 -0.048 0.000 1.171 151 A CA 1.233 53.229 52.037 -0.067 0.000 0.768 151 A CB -0.728 18.221 19.000 -0.086 0.000 0.790 151 A HN 0.470 nan 8.150 nan 0.000 0.478 152 G N -0.706 108.092 108.800 -0.002 0.000 2.160 152 G HA2 -0.225 3.737 3.960 0.003 0.000 0.251 152 G HA3 -0.225 3.737 3.960 0.003 0.000 0.251 152 G C 0.069 175.007 174.900 0.062 0.000 1.008 152 G CA 0.283 45.410 45.100 0.045 0.000 0.724 152 G HN 0.498 nan 8.290 nan 0.000 0.514 153 I N 1.232 121.822 120.570 0.033 0.000 2.396 153 I HA 0.181 4.353 4.170 0.003 0.000 0.289 153 I C -1.728 174.474 176.117 0.142 0.000 1.056 153 I CA -1.763 59.572 61.300 0.058 0.000 1.365 153 I CB 0.734 38.722 38.000 -0.021 0.000 1.407 153 I HN -0.100 nan 8.210 nan 0.000 0.509 154 P HA 0.249 nan 4.420 nan 0.000 0.271 154 P C -0.656 176.723 177.300 0.133 0.000 1.216 154 P CA 0.065 63.260 63.100 0.158 0.000 0.771 154 P CB 0.641 32.428 31.700 0.144 0.000 0.864 155 M N 2.218 121.875 119.600 0.095 0.000 2.518 155 M HA 0.372 4.854 4.480 0.003 0.000 0.300 155 M C 1.212 177.551 176.300 0.064 0.000 1.175 155 M CA -0.725 54.624 55.300 0.081 0.000 0.890 155 M CB 2.965 35.615 32.600 0.082 0.000 1.710 155 M HN 0.215 nan 8.290 nan 0.000 0.453 156 R N 0.221 120.753 120.500 0.054 0.000 2.189 156 R HA 0.086 4.428 4.340 0.003 0.000 0.218 156 R C -0.321 176.010 176.300 0.051 0.000 1.074 156 R CA 0.686 56.811 56.100 0.042 0.000 0.991 156 R CB 0.044 30.362 30.300 0.029 0.000 0.883 156 R HN 0.571 nan 8.270 nan 0.000 0.457 157 D N -1.318 119.124 120.400 0.070 0.000 2.766 157 D HA 0.140 4.782 4.640 0.003 0.000 0.244 157 D C -1.038 175.339 176.300 0.127 0.000 1.198 157 D CA -0.510 53.551 54.000 0.102 0.000 0.739 157 D CB 0.982 41.813 40.800 0.052 0.000 1.379 157 D HN -0.166 nan 8.370 nan 0.000 0.437 158 L N 0.848 122.202 121.223 0.218 0.000 2.506 158 L HA 0.240 4.582 4.340 0.003 0.000 0.281 158 L C 0.302 177.275 176.870 0.172 0.000 1.228 158 L CA -0.292 54.686 54.840 0.230 0.000 0.850 158 L CB 0.441 42.709 42.059 0.348 0.000 1.110 158 L HN 0.144 nan 8.230 nan 0.000 0.496 159 V N 2.257 122.250 119.914 0.131 0.000 2.394 159 V HA 0.580 4.702 4.120 0.003 0.000 0.282 159 V C 0.387 176.559 176.094 0.130 0.000 1.031 159 V CA -0.486 61.868 62.300 0.089 0.000 0.881 159 V CB 1.237 33.098 31.823 0.063 0.000 0.982 159 V HN 0.873 nan 8.190 nan 0.000 0.451 160 A N 4.099 126.986 122.820 0.112 0.000 2.340 160 A HA 1.006 5.328 4.320 0.003 0.000 0.331 160 A C -0.162 177.495 177.584 0.122 0.000 1.140 160 A CA -0.228 51.903 52.037 0.157 0.000 0.801 160 A CB 1.673 20.793 19.000 0.201 0.000 1.234 160 A HN 1.366 nan 8.150 nan 0.000 0.469 161 A N -0.102 122.825 122.820 0.177 0.000 2.515 161 A HA 0.840 5.162 4.320 0.003 0.000 0.296 161 A C -0.836 176.914 177.584 0.277 0.000 1.094 161 A CA -0.288 51.844 52.037 0.158 0.000 0.718 161 A CB 1.235 20.292 19.000 0.096 0.000 1.307 161 A HN 2.296 nan 8.150 nan 0.000 0.408 162 C N 0.122 119.538 119.300 0.194 0.000 3.292 162 C HA 0.721 5.183 4.460 0.003 0.000 0.368 162 C C -0.457 174.591 174.990 0.096 0.000 1.141 162 C CA 0.389 59.565 59.018 0.264 0.000 1.194 162 C CB 0.580 28.531 27.740 0.352 0.000 1.533 162 C HN 1.939 nan 8.230 nan 0.000 0.532 163 A N 2.738 125.583 122.820 0.043 0.000 2.325 163 A HA 0.958 5.280 4.320 0.003 0.000 0.333 163 A C -0.027 177.591 177.584 0.057 0.000 1.155 163 A CA 0.347 52.395 52.037 0.018 0.000 0.814 163 A CB 1.170 20.144 19.000 -0.043 0.000 1.206 163 A HN 2.128 nan 8.150 nan 0.000 0.482 164 A N 0.448 123.298 122.820 0.051 0.000 2.344 164 A HA 1.005 5.327 4.320 0.003 0.000 0.307 164 A C 0.208 177.826 177.584 0.057 0.000 1.151 164 A CA -0.183 51.893 52.037 0.064 0.000 0.842 164 A CB 1.536 20.569 19.000 0.054 0.000 1.350 164 A HN 2.270 nan 8.150 nan 0.000 0.459 165 G N -0.576 108.264 108.800 0.066 0.000 2.559 165 G HA2 0.520 4.482 3.960 0.003 0.000 0.291 165 G HA3 0.520 4.482 3.960 0.003 0.000 0.291 165 G C -1.644 173.298 174.900 0.070 0.000 1.424 165 G CA -0.635 44.502 45.100 0.063 0.000 0.786 165 G HN 0.701 nan 8.290 nan 0.000 0.485 166 K N 0.119 120.560 120.400 0.069 0.000 2.244 166 K HA 0.713 5.035 4.320 0.003 0.000 0.260 166 K C -0.525 176.112 176.600 0.062 0.000 0.951 166 K CA -0.790 55.538 56.287 0.069 0.000 0.826 166 K CB 1.240 33.786 32.500 0.077 0.000 1.108 166 K HN 0.608 nan 8.250 nan 0.000 0.433 167 I N 0.435 121.038 120.570 0.055 0.000 2.619 167 I HA 0.401 4.573 4.170 0.003 0.000 0.292 167 I C -0.723 175.422 176.117 0.046 0.000 1.100 167 I CA -0.782 60.551 61.300 0.054 0.000 1.043 167 I CB 2.117 40.147 38.000 0.050 0.000 1.239 167 I HN 0.712 nan 8.210 nan 0.000 0.420 168 E N 3.797 124.026 120.200 0.049 0.000 2.539 168 E HA -0.188 4.164 4.350 0.003 0.000 0.253 168 E C 1.054 177.677 176.600 0.039 0.000 1.145 168 E CA 1.616 58.040 56.400 0.039 0.000 0.738 168 E CB -1.283 28.434 29.700 0.029 0.000 1.308 168 E HN 1.440 nan 8.360 nan 0.000 0.409 169 G N -1.223 107.605 108.800 0.048 0.000 2.176 169 G HA2 -0.327 3.635 3.960 0.003 0.000 0.253 169 G HA3 -0.327 3.635 3.960 0.003 0.000 0.253 169 G C -0.091 174.838 174.900 0.049 0.000 0.979 169 G CA 0.330 45.459 45.100 0.049 0.000 0.641 169 G HN 0.264 nan 8.290 nan 0.000 0.530 170 E N 0.461 120.689 120.200 0.046 0.000 2.171 170 E HA 0.434 4.786 4.350 0.003 0.000 0.271 170 E C 0.342 176.979 176.600 0.062 0.000 0.916 170 E CA -0.907 55.521 56.400 0.047 0.000 0.774 170 E CB 1.448 31.163 29.700 0.025 0.000 1.128 170 E HN 0.202 nan 8.360 nan 0.000 0.403 171 I N 3.715 124.338 120.570 0.088 0.000 2.452 171 I HA 0.061 4.233 4.170 0.003 0.000 0.287 171 I C 0.722 176.929 176.117 0.150 0.000 1.079 171 I CA -0.101 61.267 61.300 0.112 0.000 1.387 171 I CB -0.108 37.961 38.000 0.114 0.000 1.404 171 I HN 0.208 nan 8.210 nan 0.000 0.522 172 V N 5.872 125.852 119.914 0.111 0.000 3.113 172 V HA 0.662 4.784 4.120 0.003 0.000 0.316 172 V C -0.615 175.564 176.094 0.141 0.000 1.125 172 V CA -1.074 61.286 62.300 0.101 0.000 1.026 172 V CB 2.335 34.172 31.823 0.023 0.000 1.080 172 V HN 0.527 nan 8.190 nan 0.000 0.444 173 L N 2.307 123.627 121.223 0.163 0.000 2.325 173 L HA 0.700 5.042 4.340 0.003 0.000 0.279 173 L C -0.037 176.911 176.870 0.129 0.000 1.054 173 L CA 0.864 55.801 54.840 0.162 0.000 0.804 173 L CB 0.679 42.864 42.059 0.211 0.000 1.200 173 L HN 1.161 nan 8.230 nan 0.000 0.436 174 D N 3.074 123.553 120.400 0.132 0.000 3.437 174 D HA -0.199 4.443 4.640 0.003 0.000 0.243 174 D C -1.062 175.293 176.300 0.091 0.000 1.104 174 D CA 0.670 54.764 54.000 0.156 0.000 1.009 174 D CB -0.639 40.339 40.800 0.295 0.000 0.937 174 D HN 0.522 nan 8.370 nan 0.000 0.417 175 L N 1.645 122.884 121.223 0.027 0.000 2.426 175 L HA 0.215 4.557 4.340 0.003 0.000 0.271 175 L C 1.517 178.375 176.870 -0.020 0.000 1.169 175 L CA -0.466 54.376 54.840 0.002 0.000 0.836 175 L CB 0.314 42.361 42.059 -0.018 0.000 1.112 175 L HN 0.479 nan 8.230 nan 0.000 0.465 176 N N 1.911 120.605 118.700 -0.009 0.000 2.448 176 N HA 0.118 4.860 4.740 0.003 0.000 0.274 176 N C 0.439 175.912 175.510 -0.061 0.000 1.239 176 N CA -0.706 52.330 53.050 -0.023 0.000 0.982 176 N CB 0.628 39.121 38.487 0.010 0.000 1.199 176 N HN 0.461 nan 8.380 nan 0.000 0.576 177 K N -0.314 120.043 120.400 -0.070 0.000 2.026 177 K HA -0.197 4.125 4.320 0.003 0.000 0.208 177 K C 1.000 177.472 176.600 -0.213 0.000 1.048 177 K CA 1.561 57.777 56.287 -0.119 0.000 0.929 177 K CB -0.151 32.293 32.500 -0.094 0.000 0.713 177 K HN 0.525 nan 8.250 nan 0.000 0.439 178 E N 0.984 121.077 120.200 -0.179 0.000 2.086 178 E HA -0.220 4.132 4.350 0.003 0.000 0.200 178 E C 1.867 178.335 176.600 -0.220 0.000 1.012 178 E CA 2.053 58.311 56.400 -0.236 0.000 0.812 178 E CB -0.102 29.607 29.700 0.014 0.000 0.743 178 E HN 0.456 nan 8.360 nan 0.000 0.453 179 E N -0.118 120.031 120.200 -0.085 0.000 2.112 179 E HA -0.138 4.214 4.350 0.003 0.000 0.190 179 E C 1.712 178.283 176.600 -0.049 0.000 0.979 179 E CA 0.916 57.304 56.400 -0.020 0.000 0.814 179 E CB 0.011 29.713 29.700 0.005 0.000 0.762 179 E HN 0.184 nan 8.360 nan 0.000 0.460 180 D N 0.614 120.957 120.400 -0.095 0.000 2.103 180 D HA -0.107 4.535 4.640 0.003 0.000 0.199 180 D C 1.593 177.818 176.300 -0.124 0.000 0.978 180 D CA 0.893 54.841 54.000 -0.087 0.000 0.829 180 D CB 0.021 40.763 40.800 -0.096 0.000 0.981 180 D HN -0.010 nan 8.370 nan 0.000 0.464 181 N N -0.546 117.993 118.700 -0.268 0.000 2.106 181 N HA -0.149 4.593 4.740 0.003 0.000 0.188 181 N C 1.051 176.428 175.510 -0.223 0.000 1.029 181 N CA 1.078 53.902 53.050 -0.376 0.000 0.848 181 N CB -0.346 37.650 38.487 -0.819 0.000 1.007 181 N HN 0.333 nan 8.380 nan 0.000 0.423 182 Y N -0.458 119.847 120.300 0.009 0.000 2.467 182 Y HA 0.473 5.025 4.550 0.004 0.000 0.250 182 Y C 1.537 177.445 175.900 0.013 0.000 1.155 182 Y CA -0.890 57.216 58.100 0.009 0.000 1.249 182 Y CB -0.483 37.982 38.460 0.009 0.000 1.146 182 Y HN -0.140 nan 8.280 nan 0.000 0.524 183 G N 0.289 109.156 108.800 0.112 0.000 2.535 183 G HA2 0.261 4.223 3.960 0.003 0.000 0.282 183 G HA3 0.261 4.223 3.960 0.003 0.000 0.282 183 G C 0.191 175.137 174.900 0.078 0.000 1.350 183 G CA -0.300 44.850 45.100 0.083 0.000 1.039 183 G HN 0.250 nan 8.290 nan 0.000 0.509 184 E N -0.979 119.266 120.200 0.076 0.000 2.489 184 E HA 0.491 4.843 4.350 0.003 0.000 0.204 184 E C 0.414 177.071 176.600 0.094 0.000 1.006 184 E CA 0.507 56.959 56.400 0.088 0.000 0.936 184 E CB 1.166 30.926 29.700 0.099 0.000 1.002 184 E HN 0.624 nan 8.360 nan 0.000 0.488 185 A N 0.706 123.571 122.820 0.076 0.000 2.582 185 A HA 0.477 4.799 4.320 0.003 0.000 0.297 185 A C -1.981 175.637 177.584 0.057 0.000 1.059 185 A CA -0.845 51.237 52.037 0.076 0.000 0.705 185 A CB 1.384 20.441 19.000 0.095 0.000 1.279 185 A HN -0.048 nan 8.150 nan 0.000 0.404 186 D N 1.123 121.552 120.400 0.047 0.000 2.492 186 D HA 0.566 5.207 4.640 0.003 0.000 0.248 186 D C -1.275 175.055 176.300 0.051 0.000 1.101 186 D CA -0.061 53.956 54.000 0.030 0.000 0.840 186 D CB 1.863 42.663 40.800 -0.000 0.000 1.209 186 D HN 0.371 nan 8.370 nan 0.000 0.524 187 V N 6.253 126.203 119.914 0.059 0.000 2.315 187 V HA 0.342 4.464 4.120 0.003 0.000 0.265 187 V C -2.253 173.870 176.094 0.048 0.000 1.019 187 V CA -1.365 60.989 62.300 0.090 0.000 0.824 187 V CB 1.095 33.000 31.823 0.136 0.000 1.072 187 V HN 0.453 nan 8.190 nan 0.000 0.448 188 P HA 0.378 nan 4.420 nan 0.000 0.275 188 P C -0.749 176.563 177.300 0.020 0.000 1.227 188 P CA -0.066 63.034 63.100 0.000 0.000 0.781 188 P CB 2.096 33.775 31.700 -0.035 0.000 0.906 189 V N 2.034 121.959 119.914 0.018 0.000 2.686 189 V HA 0.682 4.804 4.120 0.003 0.000 0.306 189 V C -0.188 175.919 176.094 0.022 0.000 1.065 189 V CA -0.818 61.492 62.300 0.017 0.000 0.894 189 V CB 1.955 33.781 31.823 0.004 0.000 1.004 189 V HN 0.742 nan 8.190 nan 0.000 0.424 190 A N 5.449 128.279 122.820 0.016 0.000 2.343 190 A HA 1.011 5.333 4.320 0.003 0.000 0.316 190 A C -0.959 176.627 177.584 0.004 0.000 1.104 190 A CA -0.477 51.573 52.037 0.022 0.000 0.768 190 A CB 1.176 20.190 19.000 0.023 0.000 1.213 190 A HN 0.964 nan 8.150 nan 0.000 0.456 191 I N -0.851 119.714 120.570 -0.007 0.000 2.828 191 I HA 0.609 4.781 4.170 0.003 0.000 0.302 191 I C -0.378 175.704 176.117 -0.059 0.000 1.101 191 I CA -0.942 60.334 61.300 -0.040 0.000 1.031 191 I CB 2.003 39.962 38.000 -0.068 0.000 1.231 191 I HN 0.520 nan 8.210 nan 0.000 0.427 192 M N 4.101 123.657 119.600 -0.073 0.000 2.069 192 M HA 0.340 4.822 4.480 0.003 0.000 0.349 192 M C -1.868 174.313 176.300 -0.199 0.000 1.194 192 M CA -1.340 53.896 55.300 -0.107 0.000 1.081 192 M CB 1.185 33.756 32.600 -0.050 0.000 1.500 192 M HN 0.412 nan 8.290 nan 0.000 0.438 193 P HA -0.093 nan 4.420 nan 0.000 0.216 193 P C 1.418 178.530 177.300 -0.314 0.000 1.153 193 P CA 1.159 63.976 63.100 -0.473 0.000 0.848 193 P CB 0.191 31.254 31.700 -1.062 0.000 0.787 194 L N -1.079 119.979 121.223 -0.276 0.000 2.042 194 L HA -0.186 4.155 4.340 0.003 0.000 0.210 194 L C 2.013 178.836 176.870 -0.077 0.000 1.076 194 L CA 1.711 56.482 54.840 -0.114 0.000 0.749 194 L CB -0.481 41.560 42.059 -0.030 0.000 0.893 194 L HN -0.079 nan 8.230 nan 0.000 0.432 195 K N -0.621 119.733 120.400 -0.077 0.000 2.358 195 K HA 0.138 4.460 4.320 0.003 0.000 0.200 195 K C -0.066 176.498 176.600 -0.060 0.000 1.030 195 K CA -0.025 56.230 56.287 -0.053 0.000 1.097 195 K CB 0.390 32.869 32.500 -0.036 0.000 0.862 195 K HN 0.152 nan 8.250 nan 0.000 0.534 196 N N 1.722 120.371 118.700 -0.085 0.000 2.758 196 N HA -0.167 4.575 4.740 0.003 0.000 0.248 196 N C -1.627 173.847 175.510 -0.061 0.000 1.076 196 N CA 0.577 53.580 53.050 -0.079 0.000 0.696 196 N CB -0.505 37.943 38.487 -0.064 0.000 0.979 196 N HN 0.182 nan 8.380 nan 0.000 0.550 197 D N 0.869 121.234 120.400 -0.058 0.000 2.349 197 D HA 0.323 4.965 4.640 0.003 0.000 0.232 197 D C 0.252 176.531 176.300 -0.035 0.000 1.071 197 D CA -0.285 53.692 54.000 -0.039 0.000 0.832 197 D CB 0.849 41.631 40.800 -0.031 0.000 1.086 197 D HN 0.201 nan 8.370 nan 0.000 0.504 198 I N 1.917 122.472 120.570 -0.025 0.000 2.337 198 I HA 0.041 4.213 4.170 0.003 0.000 0.291 198 I C 1.759 177.872 176.117 -0.006 0.000 1.046 198 I CA 0.038 61.327 61.300 -0.017 0.000 1.324 198 I CB 1.004 38.996 38.000 -0.013 0.000 1.409 198 I HN 0.341 nan 8.210 nan 0.000 0.494 199 T N 3.666 118.218 114.554 -0.004 0.000 3.023 199 T HA 0.316 4.668 4.350 0.003 0.000 0.253 199 T C 0.080 174.782 174.700 0.004 0.000 1.038 199 T CA -0.104 61.996 62.100 0.001 0.000 0.962 199 T CB 0.178 69.047 68.868 0.003 0.000 1.018 199 T HN 0.382 nan 8.240 nan 0.000 0.521 200 L N 0.586 121.812 121.223 0.005 0.000 2.464 200 L HA 0.735 5.077 4.340 0.003 0.000 0.266 200 L C -1.998 174.882 176.870 0.018 0.000 0.965 200 L CA -1.037 53.807 54.840 0.005 0.000 0.833 200 L CB 2.440 44.498 42.059 -0.003 0.000 1.296 200 L HN 0.201 nan 8.230 nan 0.000 0.405 201 L N 4.758 125.999 121.223 0.030 0.000 2.580 201 L HA 0.526 4.868 4.340 0.003 0.000 0.266 201 L C -1.581 175.331 176.870 0.071 0.000 0.955 201 L CA -0.165 54.715 54.840 0.067 0.000 0.886 201 L CB 1.853 43.972 42.059 0.100 0.000 1.263 201 L HN 0.753 nan 8.230 nan 0.000 0.406 202 Q N 4.645 124.490 119.800 0.075 0.000 2.389 202 Q HA 0.626 4.967 4.340 0.003 0.000 0.277 202 Q C -1.318 174.729 176.000 0.077 0.000 1.082 202 Q CA -0.814 55.016 55.803 0.045 0.000 0.810 202 Q CB 3.666 32.404 28.738 0.000 0.000 1.374 202 Q HN 0.394 nan 8.270 nan 0.000 0.422 203 M N 2.418 122.030 119.600 0.020 0.000 2.267 203 M HA 0.393 4.875 4.480 0.003 0.000 0.289 203 M C -2.185 174.106 176.300 -0.016 0.000 1.043 203 M CA -0.395 54.917 55.300 0.019 0.000 0.928 203 M CB 1.870 34.420 32.600 -0.082 0.000 1.613 203 M HN 0.677 nan 8.290 nan 0.000 0.450 204 D N 2.642 123.049 120.400 0.012 0.000 2.649 204 D HA 0.833 5.475 4.640 0.003 0.000 0.249 204 D C 0.106 176.428 176.300 0.036 0.000 1.112 204 D CA 1.085 55.091 54.000 0.011 0.000 0.850 204 D CB 1.795 42.597 40.800 0.002 0.000 1.399 204 D HN 0.962 nan 8.370 nan 0.000 0.503 205 G N 1.895 110.728 108.800 0.054 0.000 2.341 205 G HA2 0.009 3.971 3.960 0.003 0.000 0.196 205 G HA3 0.009 3.971 3.960 0.003 0.000 0.196 205 G C -1.810 173.203 174.900 0.190 0.000 1.231 205 G CA -0.542 44.618 45.100 0.100 0.000 1.155 205 G HN 0.517 nan 8.290 nan 0.000 0.529 206 Y N 0.366 120.668 120.300 0.004 0.000 2.287 206 Y HA 0.693 5.244 4.550 0.002 0.000 0.325 206 Y C -0.627 175.284 175.900 0.019 0.000 1.139 206 Y CA -0.790 57.310 58.100 -0.000 0.000 1.167 206 Y CB 0.833 39.294 38.460 0.003 0.000 1.158 206 Y HN 0.687 nan 8.280 nan 0.000 0.434 207 L N 3.779 124.877 121.223 -0.209 0.000 2.376 207 L HA 0.680 5.022 4.340 0.003 0.000 0.258 207 L C 0.113 176.855 176.870 -0.212 0.000 1.013 207 L CA -1.269 53.499 54.840 -0.119 0.000 0.822 207 L CB 2.612 44.694 42.059 0.039 0.000 1.388 207 L HN 0.602 nan 8.230 nan 0.000 0.413 208 T N -3.054 111.435 114.554 -0.109 0.000 2.754 208 T HA 0.146 4.498 4.350 0.003 0.000 0.286 208 T C 0.862 175.567 174.700 0.008 0.000 0.997 208 T CA -0.527 61.526 62.100 -0.078 0.000 0.982 208 T CB 1.394 70.240 68.868 -0.038 0.000 1.027 208 T HN 0.719 nan 8.240 nan 0.000 0.529 209 K N 0.145 120.557 120.400 0.020 0.000 2.026 209 K HA -0.180 4.142 4.320 0.003 0.000 0.208 209 K C 1.553 178.211 176.600 0.098 0.000 1.048 209 K CA 1.828 58.167 56.287 0.088 0.000 0.929 209 K CB -0.346 32.184 32.500 0.052 0.000 0.713 209 K HN 0.569 nan 8.250 nan 0.000 0.439 210 D N 0.736 121.163 120.400 0.044 0.000 2.144 210 D HA -0.142 4.500 4.640 0.003 0.000 0.199 210 D C 1.704 178.018 176.300 0.023 0.000 0.984 210 D CA 1.215 55.228 54.000 0.022 0.000 0.834 210 D CB -0.025 40.782 40.800 0.012 0.000 0.955 210 D HN 0.421 nan 8.370 nan 0.000 0.465 211 E N -0.469 119.758 120.200 0.045 0.000 2.152 211 E HA -0.090 4.262 4.350 0.003 0.000 0.192 211 E C 1.848 178.500 176.600 0.086 0.000 0.983 211 E CA 0.187 56.620 56.400 0.054 0.000 0.818 211 E CB -0.091 29.643 29.700 0.057 0.000 0.758 211 E HN 0.291 nan 8.360 nan 0.000 0.467 212 F N 1.358 121.293 119.950 -0.026 0.000 2.098 212 F HA -0.196 4.332 4.527 0.002 0.000 0.294 212 F C 1.966 177.756 175.800 -0.016 0.000 1.107 212 F CA 0.903 58.889 58.000 -0.023 0.000 1.234 212 F CB 0.069 39.048 39.000 -0.035 0.000 1.002 212 F HN -0.099 nan 8.300 nan 0.000 0.472 213 I N 1.102 121.488 120.570 -0.307 0.000 2.194 213 I HA -0.261 3.911 4.170 0.003 0.000 0.246 213 I C 2.299 178.263 176.117 -0.254 0.000 1.093 213 I CA 1.356 62.441 61.300 -0.358 0.000 1.355 213 I CB -1.512 36.401 38.000 -0.145 0.000 1.046 213 I HN 0.286 nan 8.210 nan 0.000 0.413 214 E N 0.711 120.826 120.200 -0.143 0.000 2.106 214 E HA -0.086 4.266 4.350 0.003 0.000 0.192 214 E C 2.345 178.885 176.600 -0.101 0.000 0.984 214 E CA 1.318 57.659 56.400 -0.099 0.000 0.806 214 E CB -0.230 29.444 29.700 -0.045 0.000 0.750 214 E HN 0.475 nan 8.360 nan 0.000 0.458 215 A N 0.958 123.719 122.820 -0.099 0.000 1.898 215 A HA -0.107 4.214 4.320 0.003 0.000 0.216 215 A C 2.597 180.104 177.584 -0.129 0.000 1.181 215 A CA 1.213 53.211 52.037 -0.064 0.000 0.620 215 A CB -0.620 18.382 19.000 0.003 0.000 0.819 215 A HN 0.129 nan 8.150 nan 0.000 0.442 216 V N 0.186 119.923 119.914 -0.295 0.000 2.407 216 V HA -0.280 3.842 4.120 0.003 0.000 0.248 216 V C 2.467 178.454 176.094 -0.178 0.000 1.055 216 V CA 2.396 64.518 62.300 -0.296 0.000 1.049 216 V CB -0.615 30.884 31.823 -0.540 0.000 0.662 216 V HN 0.542 nan 8.190 nan 0.000 0.455 217 K N -0.690 119.610 120.400 -0.168 0.000 2.062 217 K HA -0.108 4.214 4.320 0.003 0.000 0.205 217 K C 2.091 178.636 176.600 -0.093 0.000 1.051 217 K CA 1.072 57.287 56.287 -0.121 0.000 0.941 217 K CB -0.329 32.099 32.500 -0.119 0.000 0.719 217 K HN 0.244 nan 8.250 nan 0.000 0.440 218 L N 1.390 122.561 121.223 -0.086 0.000 2.012 218 L HA -0.168 4.174 4.340 0.003 0.000 0.210 218 L C 2.191 179.056 176.870 -0.008 0.000 1.073 218 L CA 1.936 56.743 54.840 -0.056 0.000 0.748 218 L CB -0.760 41.289 42.059 -0.016 0.000 0.891 218 L HN 0.133 nan 8.230 nan 0.000 0.431 219 A N -0.750 122.069 122.820 -0.003 0.000 1.972 219 A HA -0.155 4.167 4.320 0.003 0.000 0.219 219 A C 2.231 179.828 177.584 0.021 0.000 1.169 219 A CA 1.954 54.008 52.037 0.028 0.000 0.635 219 A CB -0.828 18.184 19.000 0.019 0.000 0.810 219 A HN 0.548 nan 8.150 nan 0.000 0.446 220 I N -0.726 119.833 120.570 -0.018 0.000 2.353 220 I HA -0.209 3.963 4.170 0.003 0.000 0.248 220 I C 2.308 178.413 176.117 -0.018 0.000 1.119 220 I CA 1.262 62.547 61.300 -0.025 0.000 1.417 220 I CB -0.222 37.746 38.000 -0.054 0.000 1.078 220 I HN 0.224 nan 8.210 nan 0.000 0.421 221 K N 1.030 121.415 120.400 -0.026 0.000 2.097 221 K HA -0.097 4.225 4.320 0.003 0.000 0.206 221 K C 2.218 178.826 176.600 0.012 0.000 1.049 221 K CA 1.444 57.719 56.287 -0.020 0.000 0.933 221 K CB -0.522 31.952 32.500 -0.044 0.000 0.717 221 K HN 0.433 nan 8.250 nan 0.000 0.442 222 G N 1.366 110.189 108.800 0.039 0.000 2.421 222 G HA2 -0.282 3.680 3.960 0.003 0.000 0.216 222 G HA3 -0.282 3.680 3.960 0.003 0.000 0.216 222 G C 1.650 176.599 174.900 0.081 0.000 1.171 222 G CA 0.981 46.126 45.100 0.076 0.000 0.775 222 G HN 0.361 nan 8.290 nan 0.000 0.543 223 A N 0.631 123.503 122.820 0.086 0.000 1.930 223 A HA 0.046 4.368 4.320 0.003 0.000 0.217 223 A C 2.279 179.909 177.584 0.077 0.000 1.175 223 A CA 1.965 54.061 52.037 0.098 0.000 0.627 223 A CB -0.339 18.707 19.000 0.076 0.000 0.815 223 A HN 0.371 nan 8.150 nan 0.000 0.443 224 K N -0.140 120.281 120.400 0.036 0.000 2.103 224 K HA -0.111 4.211 4.320 0.003 0.000 0.207 224 K C 2.206 178.874 176.600 0.113 0.000 1.048 224 K CA 1.227 57.547 56.287 0.055 0.000 0.930 224 K CB -0.312 32.191 32.500 0.006 0.000 0.716 224 K HN 0.469 nan 8.250 nan 0.000 0.444 225 A N 0.565 123.418 122.820 0.056 0.000 1.898 225 A HA -0.117 4.205 4.320 0.003 0.000 0.216 225 A C 2.309 179.892 177.584 -0.002 0.000 1.181 225 A CA 1.369 53.418 52.037 0.019 0.000 0.620 225 A CB -0.610 18.380 19.000 -0.017 0.000 0.819 225 A HN 0.084 nan 8.150 nan 0.000 0.442 226 V N -1.304 118.606 119.914 -0.007 0.000 2.490 226 V HA -0.268 3.854 4.120 0.003 0.000 0.250 226 V C 2.334 178.452 176.094 0.039 0.000 1.061 226 V CA 2.073 64.337 62.300 -0.060 0.000 1.064 226 V CB -0.943 30.859 31.823 -0.036 0.000 0.670 226 V HN 0.730 nan 8.190 nan 0.000 0.461 227 Y N 1.046 121.328 120.300 -0.031 0.000 2.224 227 Y HA -0.225 4.326 4.550 0.003 0.000 0.289 227 Y C 2.646 178.534 175.900 -0.020 0.000 1.146 227 Y CA 1.664 59.757 58.100 -0.012 0.000 1.182 227 Y CB -0.122 38.337 38.460 -0.002 0.000 0.983 227 Y HN 0.265 nan 8.280 nan 0.000 0.524 228 Q N 0.718 120.500 119.800 -0.030 0.000 2.079 228 Q HA -0.178 4.163 4.340 0.003 0.000 0.200 228 Q C 2.097 178.015 176.000 -0.136 0.000 0.974 228 Q CA 1.769 57.501 55.803 -0.118 0.000 0.840 228 Q CB -0.427 28.294 28.738 -0.029 0.000 0.898 228 Q HN 0.530 nan 8.270 nan 0.000 0.430 229 K N 0.843 121.182 120.400 -0.101 0.000 2.063 229 K HA -0.192 4.130 4.320 0.003 0.000 0.208 229 K C 2.267 178.805 176.600 -0.102 0.000 1.048 229 K CA 1.320 57.545 56.287 -0.102 0.000 0.928 229 K CB -0.082 32.343 32.500 -0.125 0.000 0.713 229 K HN 0.255 nan 8.250 nan 0.000 0.442 230 Q N 0.402 120.133 119.800 -0.115 0.000 2.020 230 Q HA -0.131 4.211 4.340 0.003 0.000 0.202 230 Q C 2.192 178.108 176.000 -0.140 0.000 0.982 230 Q CA 1.430 57.171 55.803 -0.103 0.000 0.838 230 Q CB 0.010 28.703 28.738 -0.074 0.000 0.899 230 Q HN 0.257 nan 8.270 nan 0.000 0.423 231 R N 0.222 120.563 120.500 -0.265 0.000 2.091 231 R HA -0.184 4.157 4.340 0.003 0.000 0.238 231 R C 2.145 178.381 176.300 -0.107 0.000 1.136 231 R CA 1.425 57.389 56.100 -0.227 0.000 0.959 231 R CB -0.180 29.921 30.300 -0.333 0.000 0.856 231 R HN 0.157 nan 8.270 nan 0.000 0.437 232 E N 0.840 120.979 120.200 -0.102 0.000 2.208 232 E HA -0.069 4.283 4.350 0.003 0.000 0.193 232 E C 1.620 178.201 176.600 -0.030 0.000 0.988 232 E CA 1.269 57.634 56.400 -0.058 0.000 0.828 232 E CB -0.011 29.652 29.700 -0.061 0.000 0.763 232 E HN 0.334 nan 8.360 nan 0.000 0.478 233 A N 0.081 122.881 122.820 -0.033 0.000 1.970 233 A HA 0.014 4.336 4.320 0.003 0.000 0.216 233 A C 2.150 179.744 177.584 0.018 0.000 1.170 233 A CA 0.828 52.859 52.037 -0.009 0.000 0.645 233 A CB -0.391 18.603 19.000 -0.011 0.000 0.816 233 A HN 0.313 nan 8.150 nan 0.000 0.447 234 L N -0.365 120.882 121.223 0.040 0.000 2.044 234 L HA -0.158 4.184 4.340 0.003 0.000 0.205 234 L C 2.560 179.558 176.870 0.213 0.000 1.075 234 L CA 1.796 56.721 54.840 0.142 0.000 0.747 234 L CB -0.551 41.613 42.059 0.176 0.000 0.903 234 L HN 0.519 nan 8.230 nan 0.000 0.435 235 K N 0.976 121.446 120.400 0.115 0.000 2.000 235 K HA -0.323 3.999 4.320 0.003 0.000 0.218 235 K C 2.011 178.665 176.600 0.090 0.000 1.053 235 K CA 2.356 58.699 56.287 0.093 0.000 0.946 235 K CB -0.207 32.304 32.500 0.018 0.000 0.723 235 K HN 0.042 nan 8.250 nan 0.000 0.446 236 E N 0.731 120.957 120.200 0.044 0.000 2.114 236 E HA -0.241 4.111 4.350 0.003 0.000 0.199 236 E C 1.964 178.573 176.600 0.016 0.000 1.008 236 E CA 1.892 58.307 56.400 0.024 0.000 0.810 236 E CB -0.054 29.651 29.700 0.008 0.000 0.739 236 E HN 0.388 nan 8.360 nan 0.000 0.456 237 K N -0.859 119.543 120.400 0.003 0.000 2.031 237 K HA -0.141 4.181 4.320 0.003 0.000 0.205 237 K C 1.441 177.983 176.600 -0.098 0.000 1.049 237 K CA 1.229 57.469 56.287 -0.079 0.000 0.939 237 K CB -0.283 32.117 32.500 -0.167 0.000 0.717 237 K HN 0.257 nan 8.250 nan 0.000 0.438 238 Y N 0.913 121.205 120.300 -0.012 0.000 2.619 238 Y HA -0.009 4.543 4.550 0.003 0.000 0.308 238 Y C 1.560 177.454 175.900 -0.010 0.000 1.192 238 Y CA 0.256 58.349 58.100 -0.011 0.000 1.319 238 Y CB 0.216 38.668 38.460 -0.013 0.000 1.030 238 Y HN 0.076 nan 8.280 nan 0.000 0.517 239 L N -1.597 119.682 121.223 0.093 0.000 2.547 239 L HA 0.024 4.366 4.340 0.003 0.000 0.218 239 L C 1.978 178.861 176.870 0.021 0.000 1.048 239 L CA 0.281 55.153 54.840 0.053 0.000 0.859 239 L CB -0.066 42.016 42.059 0.039 0.000 1.128 239 L HN -0.074 nan 8.230 nan 0.000 0.483 240 K N 0.979 121.380 120.400 0.001 0.000 2.063 240 K HA -0.197 4.125 4.320 0.003 0.000 0.208 240 K C 1.965 178.554 176.600 -0.018 0.000 1.048 240 K CA 1.900 58.178 56.287 -0.014 0.000 0.928 240 K CB -0.321 32.162 32.500 -0.028 0.000 0.713 240 K HN 0.303 nan 8.250 nan 0.000 0.442 241 I N -1.055 119.498 120.570 -0.029 0.000 2.454 241 I HA -0.089 4.083 4.170 0.003 0.000 0.254 241 I C 1.323 177.443 176.117 0.006 0.000 1.156 241 I CA 1.017 62.303 61.300 -0.024 0.000 1.433 241 I CB -0.509 37.463 38.000 -0.047 0.000 1.082 241 I HN -0.121 nan 8.210 nan 0.000 0.432 242 A N 0.647 123.480 122.820 0.021 0.000 2.863 242 A HA 0.245 4.567 4.320 0.003 0.000 0.246 242 A C 0.239 177.831 177.584 0.013 0.000 1.772 242 A CA 0.239 52.291 52.037 0.025 0.000 1.456 242 A CB -1.271 17.748 19.000 0.032 0.000 0.930 242 A HN 0.638 nan 8.150 nan 0.000 0.630 243 Q N -0.202 119.602 119.800 0.008 0.000 2.269 243 Q HA 0.448 4.790 4.340 0.003 0.000 0.263 243 Q C -0.633 175.369 176.000 0.003 0.000 0.983 243 Q CA -0.196 55.608 55.803 0.003 0.000 0.777 243 Q CB 1.742 30.479 28.738 -0.002 0.000 1.273 243 Q HN 0.648 nan 8.270 nan 0.000 0.440 244 E N 0.000 120.202 120.200 0.003 0.000 2.725 244 E HA 0.000 4.352 4.350 0.003 0.000 0.291 244 E CA 0.000 56.402 56.400 0.003 0.000 0.976 244 E CB 0.000 29.701 29.700 0.002 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440