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 2gdn_1_A DATA FIRST_RESID 29 DATA SEQUENCE DLADRFAELE RRYDARLGVY VPATGTTAAI EYRADERFAF CSTFKAPLVA DATA SEQUENCE AVLHQXXNPL THLDKLITYT SDDIRSISPV AQQHVQTGMT IGQLCDAAIR DATA SEQUENCE YSDGTAANLL LADLGGTAAF TGYLRSLGDT VSRLDAEEPE LNRDPPGDER DATA SEQUENCE DTTTPHAIAL VLQQLVLGNA LPPDKRALLT DWMARNTTGA KRIRAGFPAD DATA SEQUENCE WKVIDKTGTG XDYGRANDIA VVWSXPTGVP YVVAVMSDRA GGGYDAEPRE DATA SEQUENCE ALLAEAATCV AGVLA 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 29 D HA 0.000 nan 4.640 nan 0.000 0.175 29 D C 0.000 176.196 176.300 -0.174 0.000 2.045 29 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 29 D CB 0.000 40.743 40.800 -0.096 0.000 0.688 30 L N 0.939 122.030 121.223 -0.219 0.000 2.093 30 L HA 0.285 4.639 4.340 0.023 0.000 0.208 30 L C 2.400 178.985 176.870 -0.475 0.000 1.085 30 L CA 2.140 56.702 54.840 -0.465 0.000 0.755 30 L CB -0.697 41.089 42.059 -0.455 0.000 0.904 30 L HN 0.212 nan 8.230 nan 0.000 0.435 31 A N -0.774 121.988 122.820 -0.096 0.000 1.917 31 A HA -0.257 4.076 4.320 0.023 0.000 0.219 31 A C 2.014 179.618 177.584 0.034 0.000 1.182 31 A CA 2.107 54.227 52.037 0.137 0.000 0.633 31 A CB -0.712 18.430 19.000 0.238 0.000 0.819 31 A HN 0.458 nan 8.150 nan 0.000 0.448 32 D N -0.734 119.643 120.400 -0.039 0.000 2.144 32 D HA -0.094 4.559 4.640 0.023 0.000 0.200 32 D C 2.227 178.470 176.300 -0.095 0.000 0.978 32 D CA 1.141 55.120 54.000 -0.035 0.000 0.833 32 D CB -0.297 40.479 40.800 -0.040 0.000 0.961 32 D HN 0.471 nan 8.370 nan 0.000 0.470 33 R N -0.441 119.929 120.500 -0.217 0.000 2.092 33 R HA 0.008 4.362 4.340 0.023 0.000 0.231 33 R C 2.469 178.644 176.300 -0.210 0.000 1.119 33 R CA 0.695 56.648 56.100 -0.245 0.000 0.970 33 R CB -0.335 29.750 30.300 -0.359 0.000 0.864 33 R HN 0.237 nan 8.270 nan 0.000 0.440 34 F N 0.486 120.259 119.950 -0.295 0.000 2.186 34 F HA -0.159 4.380 4.527 0.020 0.000 0.299 34 F C 2.636 178.211 175.800 -0.375 0.000 1.090 34 F CA 0.462 58.159 58.000 -0.505 0.000 1.307 34 F CB -0.225 38.077 39.000 -1.163 0.000 1.019 34 F HN 0.122 nan 8.300 nan 0.000 0.489 35 A N -0.043 122.745 122.820 -0.053 0.000 1.933 35 A HA -0.256 4.078 4.320 0.023 0.000 0.218 35 A C 2.071 179.705 177.584 0.082 0.000 1.175 35 A CA 1.921 54.027 52.037 0.114 0.000 0.628 35 A CB -0.802 18.299 19.000 0.169 0.000 0.814 35 A HN 0.472 nan 8.150 nan 0.000 0.444 36 E N -0.071 120.151 120.200 0.037 0.000 2.072 36 E HA -0.146 4.217 4.350 0.023 0.000 0.191 36 E C 1.920 178.559 176.600 0.065 0.000 0.985 36 E CA 0.983 57.402 56.400 0.031 0.000 0.801 36 E CB -0.211 29.486 29.700 -0.005 0.000 0.750 36 E HN 0.640 nan 8.360 nan 0.000 0.452 37 L N 0.768 122.049 121.223 0.097 0.000 2.046 37 L HA -0.198 4.156 4.340 0.023 0.000 0.208 37 L C 2.518 179.536 176.870 0.248 0.000 1.077 37 L CA 1.472 56.434 54.840 0.203 0.000 0.747 37 L CB -0.491 41.683 42.059 0.193 0.000 0.896 37 L HN 0.198 nan 8.230 nan 0.000 0.432 38 E N 0.265 120.569 120.200 0.173 0.000 2.085 38 E HA -0.272 4.092 4.350 0.023 0.000 0.194 38 E C 2.231 178.922 176.600 0.152 0.000 0.994 38 E CA 1.687 58.195 56.400 0.180 0.000 0.801 38 E CB -0.118 29.696 29.700 0.191 0.000 0.743 38 E HN 0.559 nan 8.360 nan 0.000 0.453 39 R N 1.003 121.568 120.500 0.109 0.000 2.075 39 R HA -0.088 4.266 4.340 0.023 0.000 0.232 39 R C 2.346 178.663 176.300 0.029 0.000 1.126 39 R CA 1.393 57.532 56.100 0.066 0.000 0.963 39 R CB -0.440 29.887 30.300 0.045 0.000 0.858 39 R HN -0.016 nan 8.270 nan 0.000 0.435 40 R N 0.137 120.639 120.500 0.003 0.000 2.091 40 R HA -0.150 4.204 4.340 0.023 0.000 0.238 40 R C 0.794 176.942 176.300 -0.254 0.000 1.136 40 R CA 1.684 57.691 56.100 -0.155 0.000 0.959 40 R CB -0.158 30.003 30.300 -0.232 0.000 0.856 40 R HN 0.400 nan 8.270 nan 0.000 0.437 41 Y N 0.183 120.501 120.300 0.030 0.000 2.485 41 Y HA 0.137 4.701 4.550 0.023 0.000 0.260 41 Y C -0.187 175.737 175.900 0.041 0.000 1.173 41 Y CA -0.120 58.000 58.100 0.033 0.000 1.252 41 Y CB 0.398 38.878 38.460 0.033 0.000 1.123 41 Y HN 0.155 nan 8.280 nan 0.000 0.524 42 D N 1.086 121.569 120.400 0.138 0.000 2.740 42 D HA -0.175 4.478 4.640 0.023 0.000 0.231 42 D C -0.404 175.976 176.300 0.134 0.000 1.194 42 D CA 0.867 54.934 54.000 0.110 0.000 0.673 42 D CB -0.749 40.099 40.800 0.080 0.000 0.995 42 D HN 0.400 nan 8.370 nan 0.000 0.411 43 A N 1.601 124.514 122.820 0.155 0.000 2.527 43 A HA 0.822 5.156 4.320 0.023 0.000 0.293 43 A C -0.356 177.322 177.584 0.157 0.000 1.117 43 A CA -0.750 51.379 52.037 0.154 0.000 0.723 43 A CB 1.619 20.717 19.000 0.163 0.000 1.313 43 A HN 0.256 nan 8.150 nan 0.000 0.411 44 R N 0.371 120.974 120.500 0.171 0.000 2.445 44 R HA 0.652 5.005 4.340 0.023 0.000 0.308 44 R C -1.901 174.591 176.300 0.319 0.000 0.961 44 R CA -0.531 55.701 56.100 0.221 0.000 0.862 44 R CB 1.184 31.571 30.300 0.146 0.000 1.144 44 R HN 0.675 nan 8.270 nan 0.000 0.447 45 L N 3.028 124.447 121.223 0.326 0.000 2.365 45 L HA 0.731 5.085 4.340 0.023 0.000 0.273 45 L C -0.935 176.072 176.870 0.228 0.000 1.000 45 L CA -0.128 54.819 54.840 0.178 0.000 0.819 45 L CB 2.233 44.313 42.059 0.035 0.000 1.284 45 L HN 0.730 nan 8.230 nan 0.000 0.418 46 G N 3.895 112.582 108.800 -0.188 0.000 2.590 46 G HA2 0.657 4.630 3.960 0.023 0.000 0.310 46 G HA3 0.657 4.630 3.960 0.023 0.000 0.310 46 G C -1.921 172.797 174.900 -0.303 0.000 1.347 46 G CA -0.488 44.468 45.100 -0.239 0.000 0.963 46 G HN 0.543 nan 8.290 nan 0.000 0.494 47 V N 2.020 121.835 119.914 -0.164 0.000 2.686 47 V HA 0.572 4.706 4.120 0.023 0.000 0.306 47 V C -1.532 174.574 176.094 0.020 0.000 1.065 47 V CA -0.829 61.356 62.300 -0.191 0.000 0.894 47 V CB 1.789 33.324 31.823 -0.480 0.000 1.004 47 V HN 0.772 nan 8.190 nan 0.000 0.424 48 Y N 3.494 123.733 120.300 -0.102 0.000 2.433 48 Y HA 0.752 5.315 4.550 0.022 0.000 0.337 48 Y C -1.026 174.859 175.900 -0.024 0.000 1.026 48 Y CA -0.747 57.318 58.100 -0.059 0.000 1.037 48 Y CB 2.254 40.681 38.460 -0.054 0.000 1.245 48 Y HN 0.382 nan 8.280 nan 0.000 0.443 49 V N 8.148 127.739 119.914 -0.538 0.000 2.409 49 V HA 0.401 4.534 4.120 0.023 0.000 0.290 49 V C -2.400 173.348 176.094 -0.577 0.000 1.017 49 V CA -2.116 59.989 62.300 -0.325 0.000 0.841 49 V CB 1.545 33.281 31.823 -0.146 0.000 1.003 49 V HN 0.652 nan 8.190 nan 0.000 0.426 50 P HA 0.160 nan 4.420 nan 0.000 0.268 50 P C -0.035 177.220 177.300 -0.075 0.000 1.208 50 P CA 0.161 63.181 63.100 -0.133 0.000 0.777 50 P CB 0.556 32.334 31.700 0.130 0.000 0.875 51 A N 2.280 125.079 122.820 -0.034 0.000 2.520 51 A HA 0.435 4.768 4.320 0.023 0.000 0.235 51 A C 0.746 178.346 177.584 0.027 0.000 1.065 51 A CA 0.634 52.676 52.037 0.009 0.000 0.764 51 A CB -0.615 18.400 19.000 0.025 0.000 1.002 51 A HN 0.644 nan 8.150 nan 0.000 0.502 52 T N -1.521 113.054 114.554 0.036 0.000 2.883 52 T HA 0.588 4.952 4.350 0.023 0.000 0.284 52 T C 1.239 175.944 174.700 0.009 0.000 1.041 52 T CA 0.018 62.117 62.100 -0.002 0.000 1.007 52 T CB 1.180 70.017 68.868 -0.051 0.000 1.220 52 T HN 1.073 nan 8.240 nan 0.000 0.552 53 G N -0.186 108.608 108.800 -0.009 0.000 2.498 53 G HA2 0.012 3.986 3.960 0.023 0.000 0.219 53 G HA3 0.012 3.986 3.960 0.023 0.000 0.219 53 G C 1.219 176.128 174.900 0.015 0.000 1.119 53 G CA 1.256 46.357 45.100 0.002 0.000 0.766 53 G HN 1.118 nan 8.290 nan 0.000 0.552 54 T N -3.019 111.552 114.554 0.029 0.000 3.043 54 T HA 0.303 4.666 4.350 0.023 0.000 0.272 54 T C 0.643 175.387 174.700 0.073 0.000 0.990 54 T CA 0.638 62.767 62.100 0.047 0.000 0.897 54 T CB 0.589 69.488 68.868 0.052 0.000 1.111 54 T HN 0.325 nan 8.240 nan 0.000 0.529 55 T N -0.163 114.444 114.554 0.089 0.000 2.909 55 T HA 0.824 5.188 4.350 0.023 0.000 0.299 55 T C -0.244 174.492 174.700 0.059 0.000 1.073 55 T CA -0.621 61.538 62.100 0.097 0.000 0.999 55 T CB 1.749 70.728 68.868 0.185 0.000 1.098 55 T HN 0.392 nan 8.240 nan 0.000 0.477 56 A N 1.797 124.636 122.820 0.031 0.000 2.351 56 A HA 0.778 5.112 4.320 0.023 0.000 0.257 56 A C 0.938 178.506 177.584 -0.027 0.000 1.087 56 A CA -0.355 51.685 52.037 0.006 0.000 0.798 56 A CB -0.421 18.581 19.000 0.002 0.000 1.033 56 A HN 1.643 nan 8.150 nan 0.000 0.488 57 A N 1.057 123.838 122.820 -0.064 0.000 2.531 57 A HA 0.446 4.780 4.320 0.023 0.000 0.236 57 A C 0.023 177.503 177.584 -0.172 0.000 1.062 57 A CA 0.234 52.154 52.037 -0.195 0.000 0.760 57 A CB -0.334 18.533 19.000 -0.221 0.000 0.995 57 A HN 0.690 nan 8.150 nan 0.000 0.501 58 I N 2.024 122.444 120.570 -0.250 0.000 2.354 58 I HA 0.351 4.534 4.170 0.023 0.000 0.292 58 I C 0.115 176.151 176.117 -0.134 0.000 0.989 58 I CA -0.139 61.097 61.300 -0.107 0.000 1.188 58 I CB 1.296 39.278 38.000 -0.031 0.000 1.342 58 I HN 0.856 nan 8.210 nan 0.000 0.457 59 E N 6.812 127.043 120.200 0.051 0.000 2.292 59 E HA 0.461 4.824 4.350 0.023 0.000 0.272 59 E C -1.783 174.967 176.600 0.251 0.000 0.881 59 E CA -0.935 55.554 56.400 0.149 0.000 0.754 59 E CB 2.783 32.590 29.700 0.179 0.000 1.201 59 E HN 0.548 nan 8.360 nan 0.000 0.425 60 Y N 2.121 122.450 120.300 0.048 0.000 2.323 60 Y HA 0.268 4.833 4.550 0.024 0.000 0.322 60 Y C -0.330 175.586 175.900 0.026 0.000 1.133 60 Y CA -0.635 57.488 58.100 0.038 0.000 1.093 60 Y CB 1.343 39.767 38.460 -0.060 0.000 1.203 60 Y HN 0.761 nan 8.280 nan 0.000 0.427 61 R N 2.752 123.061 120.500 -0.319 0.000 3.610 61 R HA -0.286 4.067 4.340 0.023 0.000 0.274 61 R C 0.956 177.297 176.300 0.068 0.000 1.123 61 R CA 0.740 56.770 56.100 -0.117 0.000 0.747 61 R CB -1.619 28.663 30.300 -0.030 0.000 1.149 61 R HN 0.672 nan 8.270 nan 0.000 0.471 62 A N 0.311 123.163 122.820 0.054 0.000 2.121 62 A HA -0.131 4.202 4.320 0.023 0.000 0.218 62 A C 1.347 178.966 177.584 0.059 0.000 1.154 62 A CA 1.347 53.430 52.037 0.076 0.000 0.679 62 A CB 0.090 19.162 19.000 0.119 0.000 0.795 62 A HN 0.323 nan 8.150 nan 0.000 0.458 63 D N -0.061 120.372 120.400 0.054 0.000 2.395 63 D HA 0.097 4.750 4.640 0.023 0.000 0.213 63 D C -0.154 176.159 176.300 0.021 0.000 1.110 63 D CA 0.021 54.046 54.000 0.041 0.000 0.835 63 D CB 0.243 41.066 40.800 0.038 0.000 0.965 63 D HN 0.578 nan 8.370 nan 0.000 0.505 64 E N 1.163 121.396 120.200 0.055 0.000 2.331 64 E HA 0.254 4.618 4.350 0.023 0.000 0.272 64 E C 0.242 176.846 176.600 0.008 0.000 1.036 64 E CA -0.382 56.007 56.400 -0.018 0.000 0.864 64 E CB 1.595 31.245 29.700 -0.083 0.000 1.035 64 E HN -0.098 nan 8.360 nan 0.000 0.408 65 R N 2.066 122.488 120.500 -0.130 0.000 2.491 65 R HA 0.279 4.633 4.340 0.023 0.000 0.283 65 R C -0.692 175.451 176.300 -0.261 0.000 1.072 65 R CA 0.243 56.276 56.100 -0.112 0.000 1.048 65 R CB 0.340 30.564 30.300 -0.127 0.000 0.983 65 R HN 0.321 nan 8.270 nan 0.000 0.450 66 F N 0.153 120.033 119.950 -0.115 0.000 2.576 66 F HA 0.391 4.933 4.527 0.025 0.000 0.313 66 F C 0.254 175.991 175.800 -0.104 0.000 1.078 66 F CA -1.106 56.839 58.000 -0.092 0.000 0.921 66 F CB 1.546 40.502 39.000 -0.074 0.000 1.232 66 F HN 0.516 nan 8.300 nan 0.000 0.459 67 A N 2.440 125.337 122.820 0.127 0.000 2.548 67 A HA 0.155 4.489 4.320 0.023 0.000 0.247 67 A C 0.930 178.613 177.584 0.164 0.000 1.067 67 A CA 0.012 52.119 52.037 0.116 0.000 0.757 67 A CB -0.388 18.679 19.000 0.111 0.000 0.996 67 A HN 0.849 nan 8.150 nan 0.000 0.504 68 F N 1.980 121.996 119.950 0.109 0.000 2.087 68 F HA -0.287 4.252 4.527 0.020 0.000 0.299 68 F C 2.067 177.951 175.800 0.140 0.000 1.100 68 F CA 1.729 59.811 58.000 0.138 0.000 1.226 68 F CB -0.608 38.481 39.000 0.148 0.000 0.983 68 F HN 0.750 nan 8.300 nan 0.000 0.479 69 C N -1.354 118.145 119.300 0.332 0.000 0.168 69 C HA -0.345 4.129 4.460 0.023 0.000 0.017 69 C C 2.246 177.443 174.990 0.346 0.000 0.171 69 C CA 0.325 59.490 59.018 0.244 0.000 0.499 69 C CB -1.722 26.116 27.740 0.164 0.000 3.212 69 C HN 0.460 nan 8.230 nan 0.000 1.118 70 S N 0.979 116.821 115.700 0.237 0.000 2.547 70 S HA -0.097 4.387 4.470 0.023 0.000 0.235 70 S C 1.692 176.346 174.600 0.090 0.000 0.980 70 S CA 1.541 59.842 58.200 0.168 0.000 0.941 70 S CB -0.509 62.722 63.200 0.051 0.000 0.763 70 S HN 0.974 nan 8.310 nan 0.000 0.532 71 T N 0.575 115.258 114.554 0.214 0.000 2.929 71 T HA -0.167 4.197 4.350 0.023 0.000 0.271 71 T C 1.577 176.404 174.700 0.213 0.000 1.085 71 T CA 1.097 63.320 62.100 0.205 0.000 1.125 71 T CB -0.909 68.122 68.868 0.271 0.000 0.874 71 T HN 0.609 nan 8.240 nan 0.000 0.494 72 F N 2.000 121.982 119.950 0.053 0.000 2.333 72 F HA 0.176 4.717 4.527 0.024 0.000 0.300 72 F C 1.934 177.632 175.800 -0.169 0.000 1.083 72 F CA 0.445 58.294 58.000 -0.251 0.000 1.395 72 F CB -0.540 37.873 39.000 -0.977 0.000 1.056 72 F HN 0.050 nan 8.300 nan 0.000 0.529 73 K N 1.077 120.879 120.400 -0.997 0.000 2.209 73 K HA -0.053 4.281 4.320 0.023 0.000 0.204 73 K C 2.406 178.813 176.600 -0.322 0.000 1.048 73 K CA 1.006 56.785 56.287 -0.847 0.000 0.940 73 K CB -0.421 31.675 32.500 -0.673 0.000 0.729 73 K HN 0.446 nan 8.250 nan 0.000 0.451 74 A N 2.323 125.069 122.820 -0.124 0.000 1.841 74 A HA -0.073 4.260 4.320 0.023 0.000 0.214 74 A C -0.490 177.159 177.584 0.108 0.000 1.195 74 A CA 1.032 53.084 52.037 0.023 0.000 0.611 74 A CB -1.411 17.637 19.000 0.081 0.000 0.835 74 A HN 0.149 nan 8.150 nan 0.000 0.443 75 P HA -0.106 nan 4.420 nan 0.000 0.222 75 P C 1.553 179.065 177.300 0.353 0.000 1.147 75 P CA 0.841 64.138 63.100 0.329 0.000 0.790 75 P CB -0.127 31.820 31.700 0.412 0.000 0.780 76 L N 0.189 121.596 121.223 0.306 0.000 2.017 76 L HA -0.107 4.246 4.340 0.023 0.000 0.208 76 L C 2.372 179.258 176.870 0.028 0.000 1.073 76 L CA 1.757 56.712 54.840 0.192 0.000 0.745 76 L CB -1.314 40.638 42.059 -0.178 0.000 0.894 76 L HN -0.240 nan 8.230 nan 0.000 0.432 77 V N 0.378 120.280 119.914 -0.021 0.000 2.332 77 V HA -0.314 3.820 4.120 0.023 0.000 0.248 77 V C 2.862 178.987 176.094 0.051 0.000 1.055 77 V CA 1.667 63.966 62.300 -0.002 0.000 1.038 77 V CB -1.477 30.345 31.823 -0.001 0.000 0.651 77 V HN 0.638 nan 8.190 nan 0.000 0.450 78 A N 0.070 122.932 122.820 0.069 0.000 1.917 78 A HA -0.206 4.128 4.320 0.023 0.000 0.219 78 A C 2.444 179.902 177.584 -0.211 0.000 1.182 78 A CA 2.395 54.464 52.037 0.053 0.000 0.633 78 A CB -0.861 18.252 19.000 0.188 0.000 0.819 78 A HN 0.602 nan 8.150 nan 0.000 0.448 79 A N -0.700 121.789 122.820 -0.552 0.000 1.902 79 A HA -0.010 4.323 4.320 0.023 0.000 0.217 79 A C 2.254 179.667 177.584 -0.285 0.000 1.181 79 A CA 1.858 53.332 52.037 -0.938 0.000 0.623 79 A CB -0.975 17.601 19.000 -0.707 0.000 0.818 79 A HN 0.421 nan 8.150 nan 0.000 0.443 80 V N 0.136 119.985 119.914 -0.108 0.000 2.295 80 V HA -0.263 3.871 4.120 0.023 0.000 0.246 80 V C 2.583 178.705 176.094 0.046 0.000 1.049 80 V CA 1.967 64.269 62.300 0.004 0.000 1.024 80 V CB -0.800 31.051 31.823 0.046 0.000 0.648 80 V HN 0.567 nan 8.190 nan 0.000 0.447 81 L N -0.504 120.762 121.223 0.070 0.000 2.012 81 L HA -0.244 4.109 4.340 0.023 0.000 0.210 81 L C 2.651 179.570 176.870 0.082 0.000 1.073 81 L CA 2.192 57.097 54.840 0.108 0.000 0.748 81 L CB -0.956 41.190 42.059 0.144 0.000 0.891 81 L HN 0.504 nan 8.230 nan 0.000 0.431 82 H N 0.383 119.440 119.070 -0.022 0.000 2.352 82 H HA -0.092 4.478 4.556 0.022 0.000 0.299 82 H C 0.968 176.294 175.328 -0.003 0.000 1.097 82 H CA 1.097 57.150 56.048 0.008 0.000 1.311 82 H CB 0.315 30.098 29.762 0.035 0.000 1.377 82 H HN 0.439 nan 8.280 nan 0.000 0.504 87 P HA 0.100 nan 4.420 nan 0.000 0.270 87 P C 1.059 178.398 177.300 0.065 0.000 1.223 87 P CA -0.519 62.588 63.100 0.012 0.000 0.785 87 P CB 0.930 32.638 31.700 0.013 0.000 0.923 88 L N 1.580 122.835 121.223 0.054 0.000 2.129 88 L HA -0.142 4.211 4.340 0.023 0.000 0.212 88 L C 2.546 179.465 176.870 0.081 0.000 1.087 88 L CA 2.047 56.928 54.840 0.067 0.000 0.757 88 L CB -2.271 39.812 42.059 0.039 0.000 0.896 88 L HN 0.438 nan 8.230 nan 0.000 0.434 89 T N -2.106 112.491 114.554 0.073 0.000 2.929 89 T HA -0.227 4.136 4.350 0.023 0.000 0.271 89 T C 1.892 176.654 174.700 0.103 0.000 1.085 89 T CA 0.908 63.049 62.100 0.069 0.000 1.125 89 T CB -0.299 68.600 68.868 0.051 0.000 0.874 89 T HN 0.478 nan 8.240 nan 0.000 0.494 90 H N 0.313 119.393 119.070 0.017 0.000 2.456 90 H HA 0.005 4.574 4.556 0.023 0.000 0.296 90 H C 1.984 177.328 175.328 0.026 0.000 1.079 90 H CA 0.883 56.941 56.048 0.017 0.000 1.322 90 H CB -0.073 29.697 29.762 0.012 0.000 1.388 90 H HN 0.358 nan 8.280 nan 0.000 0.538 91 L N 0.363 121.606 121.223 0.034 0.000 2.353 91 L HA -0.146 4.207 4.340 0.023 0.000 0.220 91 L C 1.195 178.042 176.870 -0.039 0.000 1.133 91 L CA 0.917 55.755 54.840 -0.003 0.000 0.798 91 L CB -0.124 41.991 42.059 0.093 0.000 0.922 91 L HN 0.259 nan 8.230 nan 0.000 0.445 92 D N -0.247 120.135 120.400 -0.030 0.000 2.340 92 D HA 0.008 4.662 4.640 0.023 0.000 0.217 92 D C 0.650 176.923 176.300 -0.045 0.000 1.081 92 D CA 0.115 54.101 54.000 -0.024 0.000 0.842 92 D CB 0.413 41.215 40.800 0.003 0.000 0.934 92 D HN 0.181 nan 8.370 nan 0.000 0.511 93 K N 1.685 122.026 120.400 -0.098 0.000 2.383 93 K HA 0.122 4.455 4.320 0.023 0.000 0.286 93 K C -0.325 176.223 176.600 -0.086 0.000 1.051 93 K CA -0.479 55.750 56.287 -0.096 0.000 0.974 93 K CB 0.618 33.011 32.500 -0.177 0.000 0.968 93 K HN -0.090 nan 8.250 nan 0.000 0.475 94 L N 6.515 127.714 121.223 -0.041 0.000 2.319 94 L HA 0.288 4.642 4.340 0.023 0.000 0.280 94 L C -0.863 176.003 176.870 -0.007 0.000 1.099 94 L CA -0.046 54.780 54.840 -0.023 0.000 0.828 94 L CB 0.568 42.621 42.059 -0.010 0.000 1.150 94 L HN 0.549 nan 8.230 nan 0.000 0.442 95 I N 4.424 125.003 120.570 0.015 0.000 2.377 95 I HA 0.346 4.529 4.170 0.023 0.000 0.293 95 I C 0.240 176.436 176.117 0.133 0.000 0.987 95 I CA -0.263 61.072 61.300 0.057 0.000 1.185 95 I CB 1.357 39.380 38.000 0.039 0.000 1.341 95 I HN 0.552 nan 8.210 nan 0.000 0.455 96 T N 7.114 121.734 114.554 0.110 0.000 2.895 96 T HA 0.708 5.072 4.350 0.023 0.000 0.283 96 T C -0.656 174.140 174.700 0.160 0.000 1.014 96 T CA -0.273 61.865 62.100 0.063 0.000 1.037 96 T CB 1.441 70.302 68.868 -0.010 0.000 1.006 96 T HN 0.518 nan 8.240 nan 0.000 0.468 97 Y N -1.171 119.127 120.300 -0.003 0.000 2.705 97 Y HA 0.773 5.336 4.550 0.023 0.000 0.332 97 Y C -0.262 175.638 175.900 -0.000 0.000 1.221 97 Y CA -1.432 56.667 58.100 -0.002 0.000 1.059 97 Y CB 0.718 39.175 38.460 -0.005 0.000 1.298 97 Y HN 0.668 nan 8.280 nan 0.000 0.459 98 T N -2.682 111.943 114.554 0.119 0.000 2.940 98 T HA 0.303 4.667 4.350 0.023 0.000 0.288 98 T C 0.757 175.523 174.700 0.110 0.000 1.045 98 T CA -0.142 61.973 62.100 0.025 0.000 1.018 98 T CB 1.504 70.387 68.868 0.025 0.000 1.151 98 T HN 0.930 nan 8.240 nan 0.000 0.529 99 S N -0.149 115.578 115.700 0.045 0.000 2.420 99 S HA -0.173 4.310 4.470 0.023 0.000 0.237 99 S C 1.292 175.932 174.600 0.067 0.000 1.023 99 S CA 1.989 60.226 58.200 0.062 0.000 0.991 99 S CB -0.984 62.229 63.200 0.022 0.000 0.792 99 S HN 0.787 nan 8.310 nan 0.000 0.488 100 D N 0.643 121.076 120.400 0.055 0.000 2.269 100 D HA 0.002 4.655 4.640 0.023 0.000 0.208 100 D C 1.401 177.733 176.300 0.054 0.000 0.963 100 D CA 0.756 54.783 54.000 0.045 0.000 0.864 100 D CB -0.066 40.753 40.800 0.031 0.000 0.936 100 D HN 0.399 nan 8.370 nan 0.000 0.505 101 D N -0.065 120.385 120.400 0.084 0.000 2.348 101 D HA -0.020 4.634 4.640 0.023 0.000 0.216 101 D C 0.397 176.725 176.300 0.046 0.000 0.970 101 D CA 0.369 54.413 54.000 0.073 0.000 0.889 101 D CB 0.312 41.182 40.800 0.118 0.000 0.912 101 D HN 0.315 nan 8.370 nan 0.000 0.524 102 I N 1.194 121.803 120.570 0.064 0.000 2.308 102 I HA 0.122 4.305 4.170 0.023 0.000 0.293 102 I C 1.353 177.485 176.117 0.025 0.000 1.078 102 I CA -0.092 61.231 61.300 0.038 0.000 1.292 102 I CB 0.960 38.998 38.000 0.063 0.000 1.423 102 I HN -0.371 nan 8.210 nan 0.000 0.493 103 R N 2.960 123.467 120.500 0.012 0.000 2.282 103 R HA 0.164 4.518 4.340 0.023 0.000 0.195 103 R C -0.268 176.043 176.300 0.018 0.000 0.909 103 R CA 0.211 56.319 56.100 0.014 0.000 1.039 103 R CB 0.494 30.799 30.300 0.008 0.000 1.015 103 R HN 0.768 nan 8.270 nan 0.000 0.513 104 S N -0.921 114.790 115.700 0.018 0.000 2.862 104 S HA 0.070 4.553 4.470 0.023 0.000 0.291 104 S C -0.842 173.767 174.600 0.014 0.000 0.772 104 S CA -0.993 57.217 58.200 0.017 0.000 0.762 104 S CB -0.485 62.722 63.200 0.013 0.000 0.963 104 S HN 0.085 nan 8.310 nan 0.000 0.537 105 I N 3.466 124.048 120.570 0.020 0.000 2.752 105 I HA 0.179 4.362 4.170 0.023 0.000 0.286 105 I C 0.389 176.513 176.117 0.012 0.000 1.180 105 I CA 0.549 61.861 61.300 0.021 0.000 1.404 105 I CB 0.619 38.636 38.000 0.029 0.000 1.389 105 I HN 0.676 nan 8.210 nan 0.000 0.549 106 S N 7.501 123.206 115.700 0.007 0.000 2.440 106 S HA 0.245 4.729 4.470 0.023 0.000 0.142 106 S C -1.865 172.729 174.600 -0.010 0.000 1.578 106 S CA -0.674 57.521 58.200 -0.009 0.000 1.260 106 S CB 0.966 64.151 63.200 -0.024 0.000 1.407 106 S HN 0.432 nan 8.310 nan 0.000 0.392 107 P HA -0.059 nan 4.420 nan 0.000 0.220 107 P C 1.216 178.445 177.300 -0.118 0.000 1.148 107 P CA 0.675 63.745 63.100 -0.049 0.000 0.803 107 P CB 0.216 31.907 31.700 -0.015 0.000 0.782 108 V N -0.370 119.477 119.914 -0.112 0.000 2.436 108 V HA 0.018 4.152 4.120 0.023 0.000 0.240 108 V C 2.423 178.582 176.094 0.108 0.000 1.040 108 V CA 1.588 63.849 62.300 -0.066 0.000 1.052 108 V CB -1.649 30.099 31.823 -0.126 0.000 0.707 108 V HN 0.019 nan 8.190 nan 0.000 0.469 109 A N -0.264 122.586 122.820 0.050 0.000 1.978 109 A HA -0.315 4.019 4.320 0.023 0.000 0.220 109 A C 2.120 179.837 177.584 0.222 0.000 1.170 109 A CA 2.217 54.324 52.037 0.118 0.000 0.636 109 A CB -0.580 18.341 19.000 -0.131 0.000 0.810 109 A HN 0.538 nan 8.150 nan 0.000 0.448 110 Q N -0.315 119.545 119.800 0.101 0.000 2.234 110 Q HA -0.166 4.187 4.340 0.023 0.000 0.206 110 Q C 1.814 177.825 176.000 0.020 0.000 0.980 110 Q CA 1.822 57.666 55.803 0.068 0.000 0.869 110 Q CB -0.191 28.558 28.738 0.019 0.000 0.912 110 Q HN 0.782 nan 8.270 nan 0.000 0.436 111 Q N -1.638 118.142 119.800 -0.033 0.000 2.319 111 Q HA 0.035 4.389 4.340 0.023 0.000 0.202 111 Q C -0.005 175.721 176.000 -0.458 0.000 0.896 111 Q CA 0.240 55.899 55.803 -0.241 0.000 0.942 111 Q CB 0.608 29.150 28.738 -0.327 0.000 1.083 111 Q HN 0.534 nan 8.270 nan 0.000 0.510 112 H N -1.425 117.673 119.070 0.046 0.000 2.575 112 H HA 0.134 4.703 4.556 0.021 0.000 0.256 112 H C 1.284 176.536 175.328 -0.127 0.000 1.162 112 H CA -0.200 55.860 56.048 0.020 0.000 0.969 112 H CB 0.743 30.556 29.762 0.086 0.000 1.796 112 H HN -0.078 nan 8.280 nan 0.000 0.607 113 V N 0.487 120.321 119.914 -0.132 0.000 2.287 113 V HA -0.301 3.833 4.120 0.023 0.000 0.248 113 V C 2.051 177.948 176.094 -0.328 0.000 1.053 113 V CA 2.039 64.091 62.300 -0.413 0.000 1.027 113 V CB -0.180 31.524 31.823 -0.199 0.000 0.646 113 V HN 0.579 nan 8.190 nan 0.000 0.447 114 Q N -0.944 118.753 119.800 -0.172 0.000 2.119 114 Q HA -0.181 4.173 4.340 0.023 0.000 0.201 114 Q C 2.347 178.287 176.000 -0.101 0.000 0.972 114 Q CA 1.959 57.689 55.803 -0.121 0.000 0.847 114 Q CB -0.295 28.394 28.738 -0.082 0.000 0.903 114 Q HN 0.647 nan 8.270 nan 0.000 0.433 115 T N -1.130 113.384 114.554 -0.066 0.000 3.044 115 T HA 0.293 4.657 4.350 0.023 0.000 0.255 115 T C 0.689 175.373 174.700 -0.027 0.000 1.073 115 T CA 0.780 62.871 62.100 -0.015 0.000 1.125 115 T CB -0.068 68.838 68.868 0.064 0.000 0.908 115 T HN 0.543 nan 8.240 nan 0.000 0.480 116 G N 0.904 109.661 108.800 -0.071 0.000 2.796 116 G HA2 -0.091 3.883 3.960 0.023 0.000 0.571 116 G HA3 -0.091 3.883 3.960 0.023 0.000 0.571 116 G C -0.746 174.217 174.900 0.105 0.000 1.370 116 G CA -0.294 44.803 45.100 -0.005 0.000 0.856 116 G HN 0.584 nan 8.290 nan 0.000 0.538 117 M N 0.719 120.407 119.600 0.147 0.000 2.446 117 M HA 0.478 4.972 4.480 0.023 0.000 0.294 117 M C 0.701 176.989 176.300 -0.019 0.000 1.158 117 M CA -0.404 54.906 55.300 0.016 0.000 0.899 117 M CB 2.655 35.253 32.600 -0.003 0.000 1.687 117 M HN 1.120 nan 8.290 nan 0.000 0.455 118 T N -1.010 113.507 114.554 -0.062 0.000 2.813 118 T HA 0.294 4.657 4.350 0.023 0.000 0.297 118 T C 1.345 175.980 174.700 -0.107 0.000 1.036 118 T CA -0.823 61.233 62.100 -0.073 0.000 1.044 118 T CB 0.790 69.623 68.868 -0.058 0.000 0.993 118 T HN 0.507 nan 8.240 nan 0.000 0.535 119 I N 1.805 122.286 120.570 -0.148 0.000 2.151 119 I HA -0.146 4.037 4.170 0.023 0.000 0.243 119 I C 2.783 178.820 176.117 -0.133 0.000 1.080 119 I CA 2.138 63.331 61.300 -0.179 0.000 1.339 119 I CB -2.023 35.778 38.000 -0.331 0.000 1.039 119 I HN 0.983 nan 8.210 nan 0.000 0.409 120 G N -0.054 108.707 108.800 -0.066 0.000 2.418 120 G HA2 -0.264 3.710 3.960 0.023 0.000 0.217 120 G HA3 -0.264 3.710 3.960 0.023 0.000 0.217 120 G C 1.593 176.434 174.900 -0.097 0.000 1.158 120 G CA 0.416 45.526 45.100 0.018 0.000 0.771 120 G HN 0.445 nan 8.290 nan 0.000 0.545 121 Q N -0.391 119.348 119.800 -0.102 0.000 2.119 121 Q HA 0.084 4.437 4.340 0.023 0.000 0.201 121 Q C 2.646 178.509 176.000 -0.228 0.000 0.972 121 Q CA 0.689 56.404 55.803 -0.147 0.000 0.847 121 Q CB -0.192 28.457 28.738 -0.149 0.000 0.903 121 Q HN 0.448 nan 8.270 nan 0.000 0.433 122 L N -0.483 120.606 121.223 -0.224 0.000 2.056 122 L HA -0.230 4.123 4.340 0.023 0.000 0.207 122 L C 2.531 179.196 176.870 -0.341 0.000 1.078 122 L CA 0.740 55.433 54.840 -0.246 0.000 0.749 122 L CB -0.473 41.465 42.059 -0.201 0.000 0.901 122 L HN 0.379 nan 8.230 nan 0.000 0.433 123 C N -0.415 118.615 119.300 -0.449 0.000 2.413 123 C HA -0.220 4.254 4.460 0.023 0.000 0.276 123 C C 2.640 176.992 174.990 -1.064 0.000 1.236 123 C CA 0.948 59.529 59.018 -0.727 0.000 1.735 123 C CB -0.778 26.407 27.740 -0.924 0.000 2.031 123 C HN 0.595 nan 8.230 nan 0.000 0.474 124 D N 0.748 120.419 120.400 -1.214 0.000 2.104 124 D HA -0.141 4.512 4.640 0.023 0.000 0.194 124 D C 2.258 178.303 176.300 -0.426 0.000 0.994 124 D CA 2.025 55.397 54.000 -1.047 0.000 0.830 124 D CB -0.200 40.346 40.800 -0.422 0.000 0.959 124 D HN 0.445 nan 8.370 nan 0.000 0.452 125 A N 0.832 123.492 122.820 -0.266 0.000 1.898 125 A HA 0.042 4.375 4.320 0.023 0.000 0.216 125 A C 2.424 179.948 177.584 -0.100 0.000 1.181 125 A CA 2.226 54.218 52.037 -0.074 0.000 0.620 125 A CB -0.765 18.172 19.000 -0.105 0.000 0.819 125 A HN 0.332 nan 8.150 nan 0.000 0.442 126 A N -0.197 122.490 122.820 -0.222 0.000 1.933 126 A HA -0.051 4.282 4.320 0.023 0.000 0.218 126 A C 2.118 179.580 177.584 -0.204 0.000 1.175 126 A CA 1.598 53.501 52.037 -0.224 0.000 0.628 126 A CB -0.486 18.341 19.000 -0.288 0.000 0.814 126 A HN 0.506 nan 8.150 nan 0.000 0.444 127 I N -1.525 118.911 120.570 -0.224 0.000 2.296 127 I HA -0.121 4.063 4.170 0.023 0.000 0.242 127 I C 2.650 178.703 176.117 -0.106 0.000 1.087 127 I CA 0.840 62.055 61.300 -0.141 0.000 1.393 127 I CB -0.294 37.661 38.000 -0.074 0.000 1.093 127 I HN 0.206 nan 8.210 nan 0.000 0.421 128 R N -0.299 120.129 120.500 -0.120 0.000 2.153 128 R HA -0.052 4.302 4.340 0.023 0.000 0.218 128 R C 0.949 176.979 176.300 -0.449 0.000 1.072 128 R CA 1.114 57.082 56.100 -0.220 0.000 0.990 128 R CB 0.038 30.221 30.300 -0.194 0.000 0.889 128 R HN 0.380 nan 8.270 nan 0.000 0.452 129 Y N -0.913 119.353 120.300 -0.057 0.000 2.588 129 Y HA 0.194 4.761 4.550 0.028 0.000 0.247 129 Y C 0.567 176.437 175.900 -0.051 0.000 1.157 129 Y CA -0.394 57.682 58.100 -0.040 0.000 1.215 129 Y CB 1.051 39.490 38.460 -0.035 0.000 1.245 129 Y HN -0.138 nan 8.280 nan 0.000 0.534 130 S N 1.812 117.520 115.700 0.014 0.000 3.614 130 S HA -0.228 4.255 4.470 0.023 0.000 0.360 130 S C -0.188 174.402 174.600 -0.016 0.000 1.023 130 S CA 0.599 58.783 58.200 -0.028 0.000 1.114 130 S CB -1.196 61.997 63.200 -0.013 0.000 0.907 130 S HN 0.567 nan 8.310 nan 0.000 0.470 131 D N 0.248 120.633 120.400 -0.024 0.000 2.339 131 D HA 0.355 5.008 4.640 0.023 0.000 0.256 131 D C 1.369 177.627 176.300 -0.070 0.000 1.214 131 D CA 0.762 54.741 54.000 -0.034 0.000 0.877 131 D CB 0.866 41.637 40.800 -0.048 0.000 1.111 131 D HN 0.441 nan 8.370 nan 0.000 0.478 132 G N 2.900 111.677 108.800 -0.040 0.000 2.403 132 G HA2 -0.194 3.779 3.960 0.023 0.000 0.216 132 G HA3 -0.194 3.779 3.960 0.023 0.000 0.216 132 G C 1.435 176.302 174.900 -0.055 0.000 1.154 132 G CA 0.658 45.744 45.100 -0.024 0.000 0.784 132 G HN 0.523 nan 8.290 nan 0.000 0.538 133 T N 1.691 116.190 114.554 -0.091 0.000 2.777 133 T HA 0.055 4.419 4.350 0.023 0.000 0.266 133 T C 2.841 177.415 174.700 -0.209 0.000 1.040 133 T CA 1.335 63.343 62.100 -0.154 0.000 1.141 133 T CB -0.332 68.413 68.868 -0.204 0.000 0.868 133 T HN 0.344 nan 8.240 nan 0.000 0.444 134 A N 1.701 124.396 122.820 -0.209 0.000 1.892 134 A HA 0.023 4.357 4.320 0.023 0.000 0.218 134 A C 2.658 180.135 177.584 -0.177 0.000 1.188 134 A CA 2.079 53.987 52.037 -0.216 0.000 0.631 134 A CB -1.239 17.640 19.000 -0.202 0.000 0.822 134 A HN 0.515 nan 8.150 nan 0.000 0.447 135 A N 0.136 122.864 122.820 -0.153 0.000 1.883 135 A HA -0.232 4.102 4.320 0.023 0.000 0.217 135 A C 1.915 179.472 177.584 -0.046 0.000 1.186 135 A CA 1.993 53.953 52.037 -0.128 0.000 0.624 135 A CB -0.744 18.191 19.000 -0.110 0.000 0.822 135 A HN 0.548 nan 8.150 nan 0.000 0.444 136 N N 0.115 118.793 118.700 -0.036 0.000 2.149 136 N HA -0.113 4.641 4.740 0.023 0.000 0.188 136 N C 1.571 177.052 175.510 -0.048 0.000 1.019 136 N CA 1.392 54.423 53.050 -0.031 0.000 0.857 136 N CB -0.519 37.945 38.487 -0.038 0.000 0.997 136 N HN 0.538 nan 8.380 nan 0.000 0.426 137 L N 0.136 121.305 121.223 -0.091 0.000 2.109 137 L HA -0.042 4.312 4.340 0.023 0.000 0.207 137 L C 2.083 178.921 176.870 -0.053 0.000 1.086 137 L CA 0.609 55.399 54.840 -0.084 0.000 0.760 137 L CB -0.326 41.646 42.059 -0.145 0.000 0.910 137 L HN 0.121 nan 8.230 nan 0.000 0.437 138 L N -0.681 120.502 121.223 -0.068 0.000 2.093 138 L HA -0.210 4.143 4.340 0.023 0.000 0.208 138 L C 2.498 179.368 176.870 0.000 0.000 1.085 138 L CA 1.019 55.833 54.840 -0.042 0.000 0.755 138 L CB -0.418 41.592 42.059 -0.082 0.000 0.904 138 L HN 0.245 nan 8.230 nan 0.000 0.435 139 L N -0.226 120.998 121.223 0.002 0.000 2.012 139 L HA -0.242 4.111 4.340 0.023 0.000 0.210 139 L C 2.886 179.774 176.870 0.031 0.000 1.073 139 L CA 1.351 56.209 54.840 0.030 0.000 0.748 139 L CB -0.668 41.401 42.059 0.017 0.000 0.891 139 L HN 0.266 nan 8.230 nan 0.000 0.431 140 A N -0.405 122.424 122.820 0.016 0.000 1.933 140 A HA -0.299 4.035 4.320 0.023 0.000 0.218 140 A C 1.945 179.550 177.584 0.035 0.000 1.175 140 A CA 2.146 54.196 52.037 0.021 0.000 0.628 140 A CB -0.659 18.348 19.000 0.012 0.000 0.814 140 A HN 0.456 nan 8.150 nan 0.000 0.444 141 D N -0.358 120.066 120.400 0.041 0.000 2.178 141 D HA -0.088 4.566 4.640 0.023 0.000 0.201 141 D C 1.773 178.111 176.300 0.064 0.000 0.980 141 D CA 0.895 54.938 54.000 0.072 0.000 0.842 141 D CB -0.160 40.702 40.800 0.103 0.000 0.948 141 D HN 0.444 nan 8.370 nan 0.000 0.472 142 L N -0.475 120.781 121.223 0.056 0.000 2.141 142 L HA 0.124 4.477 4.340 0.023 0.000 0.209 142 L C 1.499 178.397 176.870 0.046 0.000 1.094 142 L CA 0.518 55.389 54.840 0.052 0.000 0.763 142 L CB -0.969 41.137 42.059 0.078 0.000 0.908 142 L HN 0.273 nan 8.230 nan 0.000 0.437 143 G N -1.560 107.267 108.800 0.045 0.000 2.828 143 G HA2 0.065 4.038 3.960 0.023 0.000 0.463 143 G HA3 0.065 4.038 3.960 0.023 0.000 0.463 143 G C 0.565 175.489 174.900 0.040 0.000 1.394 143 G CA -0.417 44.706 45.100 0.037 0.000 0.862 143 G HN 0.661 nan 8.290 nan 0.000 0.540 144 G N -1.441 107.379 108.800 0.032 0.000 5.045 144 G HA2 0.033 4.006 3.960 0.023 0.000 0.229 144 G HA3 0.033 4.006 3.960 0.023 0.000 0.229 144 G C 2.426 177.345 174.900 0.031 0.000 1.440 144 G CA 2.898 48.017 45.100 0.032 0.000 0.936 144 G HN 3.142 nan 8.290 nan 0.000 0.690 145 T N -1.017 113.572 114.554 0.058 0.000 9.615 145 T HA -0.345 4.018 4.350 0.023 0.000 0.416 145 T C 2.623 177.409 174.700 0.142 0.000 1.436 145 T CA 4.245 66.390 62.100 0.074 0.000 2.447 145 T CB -1.770 67.094 68.868 -0.007 0.000 2.961 145 T HN 2.458 nan 8.240 nan 0.000 1.201 146 A N 2.200 125.077 122.820 0.095 0.000 1.902 146 A HA 0.391 4.724 4.320 0.023 0.000 0.217 146 A C 2.995 180.640 177.584 0.102 0.000 1.181 146 A CA 2.860 54.948 52.037 0.086 0.000 0.623 146 A CB -1.452 17.582 19.000 0.056 0.000 0.818 146 A HN 1.554 nan 8.150 nan 0.000 0.443 147 A N -1.107 121.781 122.820 0.114 0.000 1.877 147 A HA -0.046 4.288 4.320 0.023 0.000 0.216 147 A C 2.080 179.762 177.584 0.163 0.000 1.186 147 A CA 1.567 53.676 52.037 0.119 0.000 0.620 147 A CB -0.778 18.286 19.000 0.107 0.000 0.822 147 A HN 0.730 nan 8.150 nan 0.000 0.443 148 F N 1.444 121.437 119.950 0.071 0.000 2.095 148 F HA -0.208 4.333 4.527 0.022 0.000 0.298 148 F C 2.445 178.322 175.800 0.128 0.000 1.104 148 F CA 2.453 60.513 58.000 0.100 0.000 1.232 148 F CB -0.598 38.441 39.000 0.065 0.000 0.987 148 F HN 0.214 nan 8.300 nan 0.000 0.475 149 T N 0.017 114.609 114.554 0.064 0.000 2.746 149 T HA -0.131 4.233 4.350 0.023 0.000 0.267 149 T C 2.128 176.781 174.700 -0.078 0.000 1.039 149 T CA 1.339 63.418 62.100 -0.035 0.000 1.142 149 T CB -1.231 67.695 68.868 0.096 0.000 0.866 149 T HN 0.506 nan 8.240 nan 0.000 0.444 150 G N -0.059 108.734 108.800 -0.011 0.000 2.440 150 G HA2 -0.268 3.706 3.960 0.023 0.000 0.218 150 G HA3 -0.268 3.706 3.960 0.023 0.000 0.218 150 G C 1.330 176.215 174.900 -0.024 0.000 1.154 150 G CA 0.850 45.947 45.100 -0.005 0.000 0.767 150 G HN 0.587 nan 8.290 nan 0.000 0.552 151 Y N 1.057 121.264 120.300 -0.155 0.000 2.145 151 Y HA -0.092 4.471 4.550 0.022 0.000 0.286 151 Y C 2.647 178.409 175.900 -0.229 0.000 1.145 151 Y CA 1.435 59.424 58.100 -0.184 0.000 1.148 151 Y CB -0.155 38.196 38.460 -0.182 0.000 0.981 151 Y HN 0.107 nan 8.280 nan 0.000 0.507 152 L N -0.112 120.886 121.223 -0.375 0.000 2.042 152 L HA -0.265 4.088 4.340 0.023 0.000 0.210 152 L C 2.592 179.299 176.870 -0.273 0.000 1.076 152 L CA 1.177 55.801 54.840 -0.360 0.000 0.749 152 L CB -0.610 41.294 42.059 -0.259 0.000 0.893 152 L HN 0.211 nan 8.230 nan 0.000 0.432 153 R N 0.172 120.555 120.500 -0.195 0.000 2.096 153 R HA -0.128 4.225 4.340 0.023 0.000 0.235 153 R C 2.521 178.721 176.300 -0.167 0.000 1.127 153 R CA 1.676 57.692 56.100 -0.140 0.000 0.968 153 R CB -0.957 29.292 30.300 -0.086 0.000 0.861 153 R HN 0.521 nan 8.270 nan 0.000 0.440 154 S N 0.416 115.982 115.700 -0.223 0.000 2.474 154 S HA -0.011 4.472 4.470 0.023 0.000 0.235 154 S C 1.750 176.182 174.600 -0.280 0.000 0.997 154 S CA 0.594 58.658 58.200 -0.227 0.000 0.949 154 S CB -0.184 62.881 63.200 -0.225 0.000 0.766 154 S HN 0.267 nan 8.310 nan 0.000 0.517 155 L N 0.920 121.931 121.223 -0.353 0.000 2.653 155 L HA 0.399 4.753 4.340 0.023 0.000 0.231 155 L C 1.691 178.450 176.870 -0.185 0.000 1.153 155 L CA 0.212 54.877 54.840 -0.292 0.000 0.933 155 L CB -0.450 41.390 42.059 -0.365 0.000 1.175 155 L HN 0.560 nan 8.230 nan 0.000 0.473 156 G N 0.237 108.942 108.800 -0.159 0.000 2.159 156 G HA2 -0.296 3.678 3.960 0.023 0.000 0.256 156 G HA3 -0.296 3.678 3.960 0.023 0.000 0.256 156 G C 0.065 174.892 174.900 -0.121 0.000 0.977 156 G CA 0.232 45.260 45.100 -0.120 0.000 0.652 156 G HN 0.418 nan 8.290 nan 0.000 0.531 157 D N 1.226 121.547 120.400 -0.131 0.000 2.393 157 D HA 0.472 5.125 4.640 0.023 0.000 0.232 157 D C 1.755 178.000 176.300 -0.092 0.000 1.192 157 D CA 0.473 54.405 54.000 -0.114 0.000 0.882 157 D CB 0.515 41.258 40.800 -0.096 0.000 1.038 157 D HN 0.280 nan 8.370 nan 0.000 0.499 158 T N -0.021 114.480 114.554 -0.089 0.000 3.086 158 T HA 0.075 4.439 4.350 0.023 0.000 0.250 158 T C 1.456 176.124 174.700 -0.054 0.000 1.074 158 T CA 0.036 62.096 62.100 -0.066 0.000 0.988 158 T CB 0.279 69.108 68.868 -0.065 0.000 0.988 158 T HN 0.150 nan 8.240 nan 0.000 0.530 159 V N 0.797 120.674 119.914 -0.062 0.000 2.788 159 V HA 0.168 4.301 4.120 0.023 0.000 0.241 159 V C 1.391 177.469 176.094 -0.027 0.000 1.083 159 V CA 0.379 62.644 62.300 -0.059 0.000 1.103 159 V CB -0.003 31.762 31.823 -0.095 0.000 0.800 159 V HN 0.405 nan 8.190 nan 0.000 0.476 160 S N 1.820 117.519 115.700 -0.002 0.000 2.585 160 S HA 0.497 4.981 4.470 0.023 0.000 0.273 160 S C -0.003 174.705 174.600 0.179 0.000 1.339 160 S CA -0.289 57.960 58.200 0.082 0.000 1.028 160 S CB 0.351 63.681 63.200 0.215 0.000 0.906 160 S HN 0.670 nan 8.310 nan 0.000 0.528 161 R N 0.432 121.114 120.500 0.304 0.000 2.566 161 R HA 0.665 5.019 4.340 0.023 0.000 0.271 161 R C -2.115 174.400 176.300 0.359 0.000 1.071 161 R CA -0.934 55.328 56.100 0.269 0.000 0.915 161 R CB 0.713 31.092 30.300 0.132 0.000 1.228 161 R HN 0.425 nan 8.270 nan 0.000 0.449 162 L N 2.111 123.488 121.223 0.256 0.000 2.333 162 L HA 0.462 4.815 4.340 0.023 0.000 0.280 162 L C -0.527 176.359 176.870 0.027 0.000 1.004 162 L CA 0.104 54.992 54.840 0.079 0.000 0.820 162 L CB 1.770 43.798 42.059 -0.051 0.000 1.247 162 L HN 0.843 nan 8.230 nan 0.000 0.416 163 D N 3.590 123.975 120.400 -0.025 0.000 2.489 163 D HA 0.341 4.995 4.640 0.023 0.000 0.231 163 D C -0.129 176.143 176.300 -0.045 0.000 1.114 163 D CA 0.359 54.350 54.000 -0.014 0.000 0.842 163 D CB 1.492 42.296 40.800 0.007 0.000 1.133 163 D HN 0.532 nan 8.370 nan 0.000 0.506 164 A N 1.106 123.867 122.820 -0.098 0.000 2.532 164 A HA 0.541 4.875 4.320 0.023 0.000 0.290 164 A C -0.385 177.095 177.584 -0.173 0.000 1.143 164 A CA -0.684 51.295 52.037 -0.098 0.000 0.728 164 A CB 1.977 20.938 19.000 -0.065 0.000 1.317 164 A HN 0.011 nan 8.150 nan 0.000 0.414 165 E N 0.414 120.541 120.200 -0.122 0.000 2.601 165 E HA 0.485 4.848 4.350 0.023 0.000 0.250 165 E C -0.848 175.695 176.600 -0.096 0.000 1.099 165 E CA -0.782 55.536 56.400 -0.136 0.000 0.968 165 E CB 0.465 30.121 29.700 -0.073 0.000 1.290 165 E HN 0.456 nan 8.360 nan 0.000 0.505 166 E N 1.139 121.312 120.200 -0.044 0.000 2.373 166 E HA 0.067 4.431 4.350 0.023 0.000 0.267 166 E C -1.622 174.979 176.600 0.002 0.000 1.032 166 E CA -1.746 54.654 56.400 -0.000 0.000 0.889 166 E CB 1.224 30.947 29.700 0.039 0.000 0.984 166 E HN 0.398 nan 8.360 nan 0.000 0.425 167 P HA 0.087 nan 4.420 nan 0.000 0.257 167 P C 0.414 177.731 177.300 0.028 0.000 1.241 167 P CA 0.277 63.393 63.100 0.027 0.000 0.816 167 P CB 0.614 32.337 31.700 0.039 0.000 1.150 168 E N 1.035 121.246 120.200 0.018 0.000 2.160 168 E HA -0.166 4.198 4.350 0.023 0.000 0.195 168 E C 1.830 178.441 176.600 0.018 0.000 0.991 168 E CA 1.150 57.568 56.400 0.029 0.000 0.810 168 E CB -1.240 28.469 29.700 0.016 0.000 0.742 168 E HN 0.315 nan 8.360 nan 0.000 0.466 169 L N -0.628 120.577 121.223 -0.030 0.000 2.353 169 L HA -0.018 4.335 4.340 0.023 0.000 0.220 169 L C 1.101 177.977 176.870 0.009 0.000 1.133 169 L CA 1.501 56.308 54.840 -0.056 0.000 0.798 169 L CB -0.337 41.596 42.059 -0.209 0.000 0.922 169 L HN -0.026 nan 8.230 nan 0.000 0.445 170 N N 0.786 119.507 118.700 0.036 0.000 2.336 170 N HA 0.055 4.809 4.740 0.023 0.000 0.189 170 N C 1.077 176.626 175.510 0.065 0.000 1.113 170 N CA 0.422 53.507 53.050 0.058 0.000 0.858 170 N CB 0.188 38.704 38.487 0.048 0.000 0.970 170 N HN 0.579 nan 8.380 nan 0.000 0.471 171 R N 0.159 120.715 120.500 0.094 0.000 2.509 171 R HA 0.162 4.515 4.340 0.023 0.000 0.297 171 R C -0.536 175.916 176.300 0.253 0.000 0.951 171 R CA -0.337 55.865 56.100 0.169 0.000 1.103 171 R CB 0.848 31.280 30.300 0.219 0.000 1.283 171 R HN 0.089 nan 8.270 nan 0.000 0.534 172 D N 3.028 123.513 120.400 0.142 0.000 2.423 172 D HA 0.065 4.718 4.640 0.023 0.000 0.238 172 D C -2.223 174.085 176.300 0.013 0.000 1.142 172 D CA -1.010 53.043 54.000 0.088 0.000 0.884 172 D CB 0.700 41.515 40.800 0.025 0.000 1.199 172 D HN -0.100 nan 8.370 nan 0.000 0.438 173 P HA 0.170 nan 4.420 nan 0.000 0.272 173 P C -2.500 174.548 177.300 -0.420 0.000 1.223 173 P CA -1.088 61.803 63.100 -0.347 0.000 0.784 173 P CB -0.286 31.335 31.700 -0.132 0.000 0.923 174 P HA 0.042 nan 4.420 nan 0.000 0.264 174 P C 1.062 178.218 177.300 -0.240 0.000 1.183 174 P CA 1.431 64.300 63.100 -0.385 0.000 0.763 174 P CB -0.020 31.457 31.700 -0.371 0.000 0.807 175 G N 1.928 110.610 108.800 -0.197 0.000 2.258 175 G HA2 -0.215 3.758 3.960 0.023 0.000 0.233 175 G HA3 -0.215 3.758 3.960 0.023 0.000 0.233 175 G C 0.218 175.049 174.900 -0.115 0.000 1.006 175 G CA -0.097 44.915 45.100 -0.147 0.000 0.620 175 G HN 0.619 nan 8.290 nan 0.000 0.511 176 D N 1.145 121.478 120.400 -0.111 0.000 2.425 176 D HA 0.294 4.948 4.640 0.023 0.000 0.247 176 D C 1.421 177.684 176.300 -0.062 0.000 1.147 176 D CA 0.094 54.051 54.000 -0.071 0.000 0.879 176 D CB 0.653 41.419 40.800 -0.057 0.000 1.179 176 D HN 0.537 nan 8.370 nan 0.000 0.456 177 E N 2.219 122.392 120.200 -0.044 0.000 2.347 177 E HA -0.054 4.310 4.350 0.023 0.000 0.196 177 E C 0.370 176.966 176.600 -0.007 0.000 1.008 177 E CA 0.320 56.699 56.400 -0.034 0.000 0.852 177 E CB 0.309 29.992 29.700 -0.027 0.000 0.783 177 E HN 0.277 nan 8.360 nan 0.000 0.505 178 R N 1.812 122.312 120.500 0.000 0.000 2.623 178 R HA -0.049 4.304 4.340 0.023 0.000 0.271 178 R C -0.244 176.084 176.300 0.047 0.000 1.043 178 R CA 0.395 56.509 56.100 0.023 0.000 1.083 178 R CB 0.227 30.535 30.300 0.014 0.000 0.974 178 R HN 0.091 nan 8.270 nan 0.000 0.436 179 D N 0.116 120.571 120.400 0.092 0.000 2.870 179 D HA -0.151 4.503 4.640 0.023 0.000 0.228 179 D C -0.242 176.213 176.300 0.257 0.000 1.147 179 D CA 1.754 55.855 54.000 0.170 0.000 0.757 179 D CB -1.194 39.645 40.800 0.065 0.000 1.091 179 D HN 0.730 nan 8.370 nan 0.000 0.429 180 T N -3.737 110.903 114.554 0.143 0.000 2.932 180 T HA 0.706 5.070 4.350 0.023 0.000 0.289 180 T C 0.153 174.652 174.700 -0.334 0.000 1.039 180 T CA -0.426 61.638 62.100 -0.060 0.000 1.024 180 T CB 3.368 72.201 68.868 -0.058 0.000 1.090 180 T HN 0.037 nan 8.240 nan 0.000 0.496 181 T N -0.023 114.199 114.554 -0.555 0.000 2.669 181 T HA 0.801 5.165 4.350 0.023 0.000 0.283 181 T C -0.866 173.710 174.700 -0.208 0.000 1.019 181 T CA -0.223 61.550 62.100 -0.545 0.000 1.039 181 T CB 1.427 69.654 68.868 -1.068 0.000 1.374 181 T HN 1.215 nan 8.240 nan 0.000 0.523 182 T N -0.429 114.043 114.554 -0.138 0.000 2.916 182 T HA 0.591 4.955 4.350 0.023 0.000 0.292 182 T C -2.304 172.373 174.700 -0.038 0.000 1.055 182 T CA -1.724 60.372 62.100 -0.005 0.000 1.009 182 T CB 1.442 70.307 68.868 -0.006 0.000 1.118 182 T HN 0.273 nan 8.240 nan 0.000 0.497 183 P HA -0.147 nan 4.420 nan 0.000 0.216 183 P C 1.250 178.549 177.300 -0.001 0.000 1.153 183 P CA 1.345 64.423 63.100 -0.038 0.000 0.858 183 P CB -0.136 31.535 31.700 -0.049 0.000 0.789 184 H N -0.693 118.211 119.070 -0.277 0.000 2.290 184 H HA -0.143 4.426 4.556 0.022 0.000 0.298 184 H C 1.859 176.969 175.328 -0.363 0.000 1.087 184 H CA 1.282 56.919 56.048 -0.685 0.000 1.291 184 H CB -0.154 29.207 29.762 -0.668 0.000 1.369 184 H HN 0.012 nan 8.280 nan 0.000 0.492 185 A N 0.629 123.360 122.820 -0.148 0.000 1.873 185 A HA -0.134 4.199 4.320 0.023 0.000 0.215 185 A C 2.315 179.866 177.584 -0.056 0.000 1.186 185 A CA 1.429 53.369 52.037 -0.163 0.000 0.616 185 A CB -0.582 18.329 19.000 -0.149 0.000 0.823 185 A HN 0.486 nan 8.150 nan 0.000 0.442 186 I N -0.151 120.407 120.570 -0.020 0.000 2.394 186 I HA -0.094 4.090 4.170 0.023 0.000 0.251 186 I C 2.522 178.689 176.117 0.083 0.000 1.136 186 I CA 1.032 62.367 61.300 0.059 0.000 1.425 186 I CB -0.439 37.604 38.000 0.071 0.000 1.079 186 I HN 0.283 nan 8.210 nan 0.000 0.425 187 A N 0.221 123.097 122.820 0.094 0.000 1.902 187 A HA -0.148 4.185 4.320 0.023 0.000 0.217 187 A C 2.286 179.950 177.584 0.134 0.000 1.181 187 A CA 1.754 53.884 52.037 0.154 0.000 0.623 187 A CB -0.934 18.262 19.000 0.326 0.000 0.818 187 A HN 0.473 nan 8.150 nan 0.000 0.443 188 L N -0.656 120.630 121.223 0.105 0.000 2.093 188 L HA -0.128 4.225 4.340 0.023 0.000 0.208 188 L C 2.499 179.387 176.870 0.030 0.000 1.085 188 L CA 0.761 55.643 54.840 0.070 0.000 0.755 188 L CB -0.528 41.538 42.059 0.012 0.000 0.904 188 L HN 0.240 nan 8.230 nan 0.000 0.435 189 V N -0.022 119.907 119.914 0.025 0.000 2.261 189 V HA -0.294 3.839 4.120 0.023 0.000 0.246 189 V C 2.384 178.512 176.094 0.056 0.000 1.047 189 V CA 1.706 64.020 62.300 0.024 0.000 1.015 189 V CB -0.374 31.479 31.823 0.051 0.000 0.642 189 V HN 0.302 nan 8.190 nan 0.000 0.446 190 L N -0.096 121.176 121.223 0.082 0.000 2.083 190 L HA -0.209 4.145 4.340 0.023 0.000 0.209 190 L C 2.500 179.405 176.870 0.059 0.000 1.083 190 L CA 2.210 57.100 54.840 0.084 0.000 0.752 190 L CB -0.776 41.334 42.059 0.086 0.000 0.899 190 L HN 0.431 nan 8.230 nan 0.000 0.433 191 Q N -0.961 118.867 119.800 0.047 0.000 2.030 191 Q HA -0.294 4.059 4.340 0.023 0.000 0.204 191 Q C 2.213 178.227 176.000 0.024 0.000 0.986 191 Q CA 2.327 58.145 55.803 0.024 0.000 0.843 191 Q CB -0.168 28.590 28.738 0.034 0.000 0.904 191 Q HN 0.655 nan 8.270 nan 0.000 0.420 192 Q N -0.114 119.699 119.800 0.023 0.000 2.124 192 Q HA -0.153 4.201 4.340 0.023 0.000 0.202 192 Q C 2.224 178.245 176.000 0.036 0.000 0.977 192 Q CA 1.416 57.228 55.803 0.014 0.000 0.850 192 Q CB -0.055 28.674 28.738 -0.016 0.000 0.901 192 Q HN 0.444 nan 8.270 nan 0.000 0.429 193 L N -0.561 120.696 121.223 0.058 0.000 2.056 193 L HA -0.133 4.220 4.340 0.023 0.000 0.207 193 L C 2.127 179.053 176.870 0.094 0.000 1.078 193 L CA 0.774 55.669 54.840 0.092 0.000 0.749 193 L CB -0.157 41.976 42.059 0.124 0.000 0.901 193 L HN 0.091 nan 8.230 nan 0.000 0.433 194 V N -0.986 118.980 119.914 0.088 0.000 2.788 194 V HA -0.027 4.106 4.120 0.023 0.000 0.241 194 V C 1.909 178.069 176.094 0.110 0.000 1.083 194 V CA 0.754 63.121 62.300 0.112 0.000 1.103 194 V CB 0.378 32.281 31.823 0.133 0.000 0.800 194 V HN 0.265 nan 8.190 nan 0.000 0.476 195 L N -0.444 120.817 121.223 0.063 0.000 2.408 195 L HA 0.390 4.743 4.340 0.023 0.000 0.215 195 L C 1.547 178.440 176.870 0.038 0.000 1.081 195 L CA 0.707 55.576 54.840 0.049 0.000 0.840 195 L CB -0.327 41.722 42.059 -0.017 0.000 1.002 195 L HN 0.422 nan 8.230 nan 0.000 0.468 196 G N 0.237 109.056 108.800 0.032 0.000 2.606 196 G HA2 0.078 4.051 3.960 0.023 0.000 0.262 196 G HA3 0.078 4.051 3.960 0.023 0.000 0.262 196 G C 0.189 175.108 174.900 0.032 0.000 1.394 196 G CA -0.285 44.829 45.100 0.024 0.000 1.044 196 G HN 0.400 nan 8.290 nan 0.000 0.553 197 N N -0.830 117.885 118.700 0.025 0.000 2.328 197 N HA 0.329 5.083 4.740 0.023 0.000 0.247 197 N C 1.440 176.972 175.510 0.036 0.000 1.165 197 N CA 0.353 53.422 53.050 0.031 0.000 0.873 197 N CB 0.927 39.429 38.487 0.024 0.000 1.125 197 N HN 0.374 nan 8.380 nan 0.000 0.513 198 A N 0.800 123.640 122.820 0.033 0.000 1.978 198 A HA 0.036 4.370 4.320 0.023 0.000 0.220 198 A C 0.893 178.531 177.584 0.089 0.000 1.170 198 A CA 0.774 52.828 52.037 0.028 0.000 0.636 198 A CB -0.164 18.845 19.000 0.015 0.000 0.810 198 A HN 0.386 nan 8.150 nan 0.000 0.448 199 L N -0.246 121.039 121.223 0.103 0.000 2.341 199 L HA 0.406 4.759 4.340 0.023 0.000 0.267 199 L C -2.408 174.516 176.870 0.090 0.000 1.009 199 L CA -2.604 52.313 54.840 0.128 0.000 0.819 199 L CB 2.080 44.215 42.059 0.126 0.000 1.323 199 L HN -0.013 nan 8.230 nan 0.000 0.425 200 P HA 0.165 nan 4.420 nan 0.000 0.272 200 P C -2.406 174.916 177.300 0.037 0.000 1.230 200 P CA -1.449 61.683 63.100 0.053 0.000 0.788 200 P CB 0.317 32.045 31.700 0.047 0.000 0.949 201 P HA -0.231 nan 4.420 nan 0.000 0.216 201 P C 1.094 178.390 177.300 -0.008 0.000 1.154 201 P CA 1.839 64.944 63.100 0.008 0.000 0.865 201 P CB -0.202 31.499 31.700 0.002 0.000 0.789 202 D N -0.206 120.188 120.400 -0.009 0.000 2.117 202 D HA -0.173 4.480 4.640 0.023 0.000 0.198 202 D C 1.551 177.828 176.300 -0.038 0.000 0.982 202 D CA 1.553 55.536 54.000 -0.028 0.000 0.828 202 D CB -0.977 39.809 40.800 -0.022 0.000 0.967 202 D HN 0.175 nan 8.370 nan 0.000 0.464 203 K N -0.153 120.244 120.400 -0.005 0.000 2.116 203 K HA 0.014 4.348 4.320 0.023 0.000 0.203 203 K C 2.393 178.996 176.600 0.005 0.000 1.052 203 K CA 0.521 56.814 56.287 0.009 0.000 0.952 203 K CB 0.010 32.544 32.500 0.058 0.000 0.729 203 K HN 0.037 nan 8.250 nan 0.000 0.446 204 R N 1.134 121.646 120.500 0.021 0.000 2.091 204 R HA -0.165 4.189 4.340 0.023 0.000 0.238 204 R C 2.172 178.463 176.300 -0.015 0.000 1.136 204 R CA 1.569 57.687 56.100 0.029 0.000 0.959 204 R CB -0.256 30.069 30.300 0.040 0.000 0.856 204 R HN 0.184 nan 8.270 nan 0.000 0.437 205 A N 1.094 123.880 122.820 -0.057 0.000 1.933 205 A HA -0.130 4.203 4.320 0.023 0.000 0.218 205 A C 2.208 179.661 177.584 -0.218 0.000 1.175 205 A CA 1.242 53.213 52.037 -0.111 0.000 0.628 205 A CB -0.470 18.463 19.000 -0.112 0.000 0.814 205 A HN 0.347 nan 8.150 nan 0.000 0.444 206 L N -1.248 119.799 121.223 -0.293 0.000 2.017 206 L HA -0.166 4.188 4.340 0.023 0.000 0.208 206 L C 2.590 179.083 176.870 -0.628 0.000 1.073 206 L CA 1.364 55.804 54.840 -0.668 0.000 0.745 206 L CB -0.673 40.989 42.059 -0.662 0.000 0.894 206 L HN 0.478 nan 8.230 nan 0.000 0.432 207 L N -0.324 120.814 121.223 -0.142 0.000 2.017 207 L HA -0.187 4.166 4.340 0.023 0.000 0.208 207 L C 2.469 179.399 176.870 0.100 0.000 1.073 207 L CA 2.111 57.040 54.840 0.148 0.000 0.745 207 L CB -0.789 41.374 42.059 0.174 0.000 0.894 207 L HN 0.143 nan 8.230 nan 0.000 0.432 208 T N -0.787 113.780 114.554 0.022 0.000 2.684 208 T HA -0.241 4.122 4.350 0.023 0.000 0.267 208 T C 1.526 176.220 174.700 -0.010 0.000 1.036 208 T CA 1.726 63.849 62.100 0.038 0.000 1.148 208 T CB -0.476 68.409 68.868 0.030 0.000 0.863 208 T HN 0.590 nan 8.240 nan 0.000 0.436 209 D N -0.199 120.123 120.400 -0.131 0.000 2.117 209 D HA -0.128 4.526 4.640 0.023 0.000 0.197 209 D C 1.823 178.097 176.300 -0.043 0.000 0.987 209 D CA 0.982 54.885 54.000 -0.160 0.000 0.829 209 D CB -0.112 40.497 40.800 -0.318 0.000 0.961 209 D HN 0.390 nan 8.370 nan 0.000 0.460 210 W N 0.407 121.706 121.300 -0.001 0.000 2.358 210 W HA -0.029 4.642 4.660 0.017 0.000 0.303 210 W C 2.314 178.825 176.519 -0.014 0.000 1.208 210 W CA 0.487 57.827 57.345 -0.009 0.000 1.274 210 W CB -0.959 28.496 29.460 -0.008 0.000 1.138 210 W HN 0.196 nan 8.180 nan 0.000 0.515 211 M N -0.049 119.686 119.600 0.225 0.000 2.175 211 M HA -0.122 4.371 4.480 0.023 0.000 0.264 211 M C 2.342 178.700 176.300 0.096 0.000 1.063 211 M CA 1.866 57.248 55.300 0.138 0.000 1.119 211 M CB -0.749 31.933 32.600 0.135 0.000 1.377 211 M HN -0.104 nan 8.290 nan 0.000 0.415 212 A N 0.576 123.444 122.820 0.080 0.000 1.972 212 A HA -0.124 4.210 4.320 0.023 0.000 0.219 212 A C 1.940 179.544 177.584 0.034 0.000 1.169 212 A CA 1.400 53.465 52.037 0.046 0.000 0.635 212 A CB -0.468 18.530 19.000 -0.003 0.000 0.810 212 A HN 0.476 nan 8.150 nan 0.000 0.446 213 R N -0.190 120.336 120.500 0.045 0.000 2.515 213 R HA 0.088 4.442 4.340 0.023 0.000 0.294 213 R C -0.079 176.213 176.300 -0.014 0.000 1.021 213 R CA -0.302 55.814 56.100 0.027 0.000 1.081 213 R CB -0.315 30.017 30.300 0.054 0.000 1.263 213 R HN 0.501 nan 8.270 nan 0.000 0.557 214 N N 1.405 120.096 118.700 -0.015 0.000 2.356 214 N HA -0.097 4.657 4.740 0.023 0.000 0.252 214 N C 1.088 176.522 175.510 -0.126 0.000 1.241 214 N CA 0.715 53.719 53.050 -0.078 0.000 0.861 214 N CB 1.052 39.518 38.487 -0.035 0.000 1.075 214 N HN 0.117 nan 8.380 nan 0.000 0.461 215 T N -1.788 112.619 114.554 -0.246 0.000 3.040 215 T HA 0.002 4.365 4.350 0.023 0.000 0.250 215 T C 1.258 175.879 174.700 -0.132 0.000 1.058 215 T CA 0.765 62.728 62.100 -0.229 0.000 0.988 215 T CB -0.448 68.161 68.868 -0.432 0.000 0.993 215 T HN 0.563 nan 8.240 nan 0.000 0.519 216 T N -2.246 112.241 114.554 -0.111 0.000 3.069 216 T HA 0.397 4.761 4.350 0.023 0.000 0.252 216 T C 1.673 176.358 174.700 -0.025 0.000 1.053 216 T CA 0.307 62.375 62.100 -0.054 0.000 0.964 216 T CB 0.080 68.921 68.868 -0.045 0.000 1.005 216 T HN 0.363 nan 8.240 nan 0.000 0.532 217 G N 0.132 108.918 108.800 -0.022 0.000 3.324 217 G HA2 0.521 4.494 3.960 0.023 0.000 0.251 217 G HA3 0.521 4.494 3.960 0.023 0.000 0.251 217 G C 1.367 176.271 174.900 0.006 0.000 1.072 217 G CA 0.246 45.343 45.100 -0.005 0.000 0.787 217 G HN 0.535 nan 8.290 nan 0.000 0.537 218 A N 1.203 124.026 122.820 0.006 0.000 1.978 218 A HA 0.009 4.342 4.320 0.023 0.000 0.220 218 A C 2.022 179.618 177.584 0.020 0.000 1.170 218 A CA 1.216 53.263 52.037 0.017 0.000 0.636 218 A CB -0.129 18.880 19.000 0.016 0.000 0.810 218 A HN 0.315 nan 8.150 nan 0.000 0.448 219 K N -1.104 119.303 120.400 0.013 0.000 2.387 219 K HA 0.168 4.502 4.320 0.023 0.000 0.198 219 K C 1.112 177.713 176.600 0.002 0.000 1.022 219 K CA -0.104 56.189 56.287 0.010 0.000 1.128 219 K CB 0.407 32.912 32.500 0.008 0.000 0.853 219 K HN 0.416 nan 8.250 nan 0.000 0.523 220 R N 0.098 120.602 120.500 0.006 0.000 2.188 220 R HA 0.328 4.682 4.340 0.023 0.000 0.118 220 R C 1.792 178.106 176.300 0.024 0.000 1.695 220 R CA -0.555 55.544 56.100 -0.002 0.000 1.482 220 R CB -0.357 29.937 30.300 -0.010 0.000 1.232 220 R HN -0.104 nan 8.270 nan 0.000 0.459 221 I N 1.560 122.151 120.570 0.036 0.000 2.264 221 I HA -0.250 3.934 4.170 0.023 0.000 0.248 221 I C 2.659 178.867 176.117 0.153 0.000 1.111 221 I CA 1.179 62.536 61.300 0.094 0.000 1.382 221 I CB -0.202 37.827 38.000 0.047 0.000 1.060 221 I HN 0.287 nan 8.210 nan 0.000 0.418 222 R N 1.760 122.313 120.500 0.087 0.000 2.117 222 R HA -0.174 4.179 4.340 0.023 0.000 0.243 222 R C 2.098 178.465 176.300 0.112 0.000 1.143 222 R CA 1.935 58.096 56.100 0.101 0.000 0.968 222 R CB -0.651 29.686 30.300 0.063 0.000 0.863 222 R HN 0.368 nan 8.270 nan 0.000 0.444 223 A N -0.970 121.892 122.820 0.071 0.000 2.121 223 A HA 0.082 4.416 4.320 0.023 0.000 0.218 223 A C 2.073 179.669 177.584 0.020 0.000 1.154 223 A CA 1.254 53.316 52.037 0.042 0.000 0.679 223 A CB -0.676 18.336 19.000 0.021 0.000 0.795 223 A HN 0.525 nan 8.150 nan 0.000 0.458 224 G N -1.982 106.841 108.800 0.037 0.000 2.744 224 G HA2 0.343 4.317 3.960 0.023 0.000 0.211 224 G HA3 0.343 4.317 3.960 0.023 0.000 0.211 224 G C 0.084 174.809 174.900 -0.292 0.000 1.146 224 G CA -0.126 44.916 45.100 -0.096 0.000 0.787 224 G HN 0.283 nan 8.290 nan 0.000 0.534 225 F N 1.144 120.993 119.950 -0.170 0.000 2.436 225 F HA 0.469 5.003 4.527 0.012 0.000 0.340 225 F C -2.011 173.713 175.800 -0.127 0.000 1.113 225 F CA -2.614 55.219 58.000 -0.278 0.000 1.022 225 F CB 1.990 40.819 39.000 -0.286 0.000 1.128 225 F HN -0.173 nan 8.300 nan 0.000 0.466 226 P HA 0.077 nan 4.420 nan 0.000 0.270 226 P C 0.145 177.613 177.300 0.280 0.000 1.223 226 P CA 0.026 63.212 63.100 0.142 0.000 0.785 226 P CB 0.736 32.547 31.700 0.185 0.000 0.923 227 A N 2.332 125.273 122.820 0.201 0.000 2.024 227 A HA -0.199 4.134 4.320 0.023 0.000 0.220 227 A C 1.476 179.187 177.584 0.212 0.000 1.164 227 A CA 1.960 54.105 52.037 0.180 0.000 0.643 227 A CB -1.183 17.887 19.000 0.115 0.000 0.806 227 A HN 0.678 nan 8.150 nan 0.000 0.451 228 D N -2.392 118.159 120.400 0.252 0.000 2.349 228 D HA -0.022 4.632 4.640 0.023 0.000 0.224 228 D C -0.138 176.281 176.300 0.199 0.000 1.029 228 D CA -0.126 53.986 54.000 0.185 0.000 0.879 228 D CB -0.365 40.506 40.800 0.119 0.000 0.906 228 D HN 0.518 nan 8.370 nan 0.000 0.528 229 W N 1.711 123.097 121.300 0.144 0.000 2.390 229 W HA 0.375 5.047 4.660 0.021 0.000 0.312 229 W C 0.778 177.382 176.519 0.141 0.000 1.123 229 W CA -1.017 56.435 57.345 0.179 0.000 1.202 229 W CB 1.029 30.647 29.460 0.264 0.000 1.251 229 W HN -0.340 nan 8.180 nan 0.000 0.511 230 K N 2.208 122.814 120.400 0.343 0.000 2.249 230 K HA 0.510 4.844 4.320 0.023 0.000 0.280 230 K C -1.156 175.639 176.600 0.325 0.000 1.033 230 K CA -0.250 56.196 56.287 0.266 0.000 0.946 230 K CB 0.702 33.296 32.500 0.158 0.000 1.005 230 K HN 0.361 nan 8.250 nan 0.000 0.469 231 V N 6.578 126.617 119.914 0.209 0.000 2.577 231 V HA 0.370 4.504 4.120 0.023 0.000 0.303 231 V C -0.294 175.885 176.094 0.142 0.000 1.042 231 V CA -0.878 61.504 62.300 0.137 0.000 0.872 231 V CB 1.324 33.168 31.823 0.035 0.000 0.998 231 V HN 0.762 nan 8.190 nan 0.000 0.423 232 I N 2.438 123.117 120.570 0.180 0.000 2.530 232 I HA 0.950 5.134 4.170 0.023 0.000 0.297 232 I C -1.138 175.035 176.117 0.093 0.000 1.011 232 I CA -0.203 61.186 61.300 0.148 0.000 1.107 232 I CB 2.218 40.348 38.000 0.216 0.000 1.285 232 I HN 0.756 nan 8.210 nan 0.000 0.436 233 D N 4.111 124.551 120.400 0.067 0.000 2.639 233 D HA 0.426 5.080 4.640 0.023 0.000 0.271 233 D C -1.717 174.605 176.300 0.037 0.000 1.254 233 D CA -0.732 53.294 54.000 0.043 0.000 0.810 233 D CB 2.449 43.262 40.800 0.022 0.000 1.351 233 D HN 0.592 nan 8.370 nan 0.000 0.427 234 K N 0.464 120.883 120.400 0.032 0.000 2.541 234 K HA 0.432 4.765 4.320 0.023 0.000 0.250 234 K C -0.812 175.801 176.600 0.021 0.000 0.950 234 K CA -0.321 55.978 56.287 0.020 0.000 0.805 234 K CB 1.594 34.109 32.500 0.025 0.000 1.166 234 K HN 0.598 nan 8.250 nan 0.000 0.430 235 T N -0.046 114.513 114.554 0.009 0.000 2.881 235 T HA 0.811 5.175 4.350 0.023 0.000 0.278 235 T C 0.315 175.036 174.700 0.035 0.000 0.982 235 T CA -0.651 61.459 62.100 0.016 0.000 0.989 235 T CB 1.530 70.401 68.868 0.005 0.000 1.058 235 T HN 0.588 nan 8.240 nan 0.000 0.529 236 G N 0.121 108.949 108.800 0.047 0.000 2.701 236 G HA2 0.593 4.567 3.960 0.023 0.000 0.300 236 G HA3 0.593 4.567 3.960 0.023 0.000 0.300 236 G C -1.176 173.759 174.900 0.058 0.000 1.410 236 G CA -0.754 44.391 45.100 0.076 0.000 1.014 236 G HN 0.867 nan 8.290 nan 0.000 0.509 237 T N -0.116 114.474 114.554 0.060 0.000 2.912 237 T HA 0.864 5.227 4.350 0.023 0.000 0.299 237 T C 0.075 174.801 174.700 0.043 0.000 1.052 237 T CA -0.135 61.991 62.100 0.042 0.000 0.996 237 T CB 2.103 70.987 68.868 0.028 0.000 1.070 237 T HN 1.257 nan 8.240 nan 0.000 0.465 241 Y N 0.542 120.690 120.300 -0.254 0.000 3.491 241 Y HA -0.138 4.425 4.550 0.022 0.000 0.215 241 Y C 1.247 177.124 175.900 -0.039 0.000 1.219 241 Y CA 1.222 59.264 58.100 -0.095 0.000 1.485 241 Y CB -1.963 36.456 38.460 -0.068 0.000 1.450 241 Y HN 0.819 nan 8.280 nan 0.000 0.603 242 G N 0.114 108.937 108.800 0.038 0.000 2.225 242 G HA2 -0.379 3.595 3.960 0.023 0.000 0.267 242 G HA3 -0.379 3.595 3.960 0.023 0.000 0.267 242 G C 0.261 175.201 174.900 0.066 0.000 1.024 242 G CA 0.138 45.269 45.100 0.051 0.000 0.784 242 G HN 0.566 nan 8.290 nan 0.000 0.507 243 R N 0.072 120.612 120.500 0.067 0.000 2.401 243 R HA 0.548 4.901 4.340 0.023 0.000 0.299 243 R C 0.367 176.696 176.300 0.048 0.000 1.064 243 R CA 0.772 56.920 56.100 0.080 0.000 1.000 243 R CB 0.933 31.290 30.300 0.095 0.000 0.973 243 R HN 0.698 nan 8.270 nan 0.000 0.438 244 A N 4.140 126.981 122.820 0.036 0.000 2.402 244 A HA 0.453 4.786 4.320 0.023 0.000 0.291 244 A C -1.216 176.357 177.584 -0.018 0.000 1.051 244 A CA -1.009 51.031 52.037 0.005 0.000 0.716 244 A CB 1.098 20.085 19.000 -0.021 0.000 1.223 244 A HN 0.668 nan 8.150 nan 0.000 0.425 245 N N 1.000 119.695 118.700 -0.008 0.000 2.380 245 N HA 0.751 5.504 4.740 0.023 0.000 0.290 245 N C -1.806 173.693 175.510 -0.018 0.000 1.236 245 N CA -0.389 52.642 53.050 -0.031 0.000 0.780 245 N CB 2.160 40.649 38.487 0.003 0.000 1.438 245 N HN 0.661 nan 8.380 nan 0.000 0.491 246 D N 0.275 120.658 120.400 -0.029 0.000 2.886 246 D HA 0.425 5.079 4.640 0.023 0.000 0.216 246 D C -1.249 175.048 176.300 -0.005 0.000 1.256 246 D CA -0.483 53.512 54.000 -0.008 0.000 0.844 246 D CB 1.344 42.136 40.800 -0.013 0.000 1.669 246 D HN 0.495 nan 8.370 nan 0.000 0.513 247 I N 0.009 120.590 120.570 0.019 0.000 2.465 247 I HA 0.988 5.172 4.170 0.023 0.000 0.291 247 I C -0.974 175.157 176.117 0.023 0.000 1.014 247 I CA -0.804 60.513 61.300 0.028 0.000 1.093 247 I CB 1.951 39.988 38.000 0.063 0.000 1.267 247 I HN 0.404 nan 8.210 nan 0.000 0.431 248 A N 5.051 127.874 122.820 0.004 0.000 2.556 248 A HA 0.847 5.180 4.320 0.023 0.000 0.294 248 A C -1.279 176.278 177.584 -0.045 0.000 1.091 248 A CA -0.671 51.357 52.037 -0.015 0.000 0.704 248 A CB 2.060 21.024 19.000 -0.061 0.000 1.300 248 A HN 0.574 nan 8.150 nan 0.000 0.406 249 V N 1.317 121.203 119.914 -0.047 0.000 2.459 249 V HA 0.660 4.793 4.120 0.023 0.000 0.295 249 V C 0.059 176.032 176.094 -0.202 0.000 1.029 249 V CA -0.471 61.708 62.300 -0.201 0.000 0.874 249 V CB 1.223 32.879 31.823 -0.279 0.000 0.985 249 V HN 1.248 nan 8.190 nan 0.000 0.438 250 V N 0.535 120.265 119.914 -0.305 0.000 2.815 250 V HA 0.711 4.845 4.120 0.023 0.000 0.314 250 V C -1.237 174.812 176.094 -0.075 0.000 1.064 250 V CA -0.700 61.554 62.300 -0.076 0.000 0.952 250 V CB 2.522 34.166 31.823 -0.297 0.000 1.020 250 V HN 0.849 nan 8.190 nan 0.000 0.439 251 W N 2.139 123.543 121.300 0.174 0.000 2.656 251 W HA 0.568 5.238 4.660 0.016 0.000 0.327 251 W C 0.566 177.005 176.519 -0.133 0.000 1.041 251 W CA -0.191 57.190 57.345 0.059 0.000 1.229 251 W CB 2.495 31.941 29.460 -0.023 0.000 1.397 251 W HN 1.031 nan 8.180 nan 0.000 0.479 255 T N -0.605 113.843 114.554 -0.177 0.000 3.134 255 T HA 0.464 4.828 4.350 0.023 0.000 0.260 255 T C 1.138 175.808 174.700 -0.050 0.000 1.027 255 T CA 0.659 62.706 62.100 -0.088 0.000 0.913 255 T CB 0.568 69.398 68.868 -0.063 0.000 1.046 255 T HN 0.418 nan 8.240 nan 0.000 0.553 256 G N 1.299 110.078 108.800 -0.035 0.000 2.141 256 G HA2 -0.226 3.747 3.960 0.023 0.000 0.231 256 G HA3 -0.226 3.747 3.960 0.023 0.000 0.231 256 G C 0.065 175.072 174.900 0.178 0.000 0.984 256 G CA -0.283 44.874 45.100 0.095 0.000 0.660 256 G HN 0.498 nan 8.290 nan 0.000 0.525 257 V N 2.857 122.788 119.914 0.029 0.000 2.432 257 V HA 0.481 4.615 4.120 0.023 0.000 0.271 257 V C -1.285 174.640 176.094 -0.281 0.000 1.046 257 V CA -1.202 61.041 62.300 -0.096 0.000 0.945 257 V CB 1.396 33.167 31.823 -0.087 0.000 0.992 257 V HN 0.270 nan 8.190 nan 0.000 0.471 258 P HA 0.476 nan 4.420 nan 0.000 0.286 258 P C -1.633 175.132 177.300 -0.892 0.000 1.261 258 P CA -0.455 62.122 63.100 -0.873 0.000 0.821 258 P CB 0.982 32.087 31.700 -0.992 0.000 1.013 259 Y N -0.436 119.663 120.300 -0.335 0.000 2.553 259 Y HA 0.421 4.984 4.550 0.022 0.000 0.347 259 Y C 0.058 175.820 175.900 -0.230 0.000 1.019 259 Y CA -1.150 56.843 58.100 -0.178 0.000 1.032 259 Y CB 2.061 40.508 38.460 -0.021 0.000 1.284 259 Y HN 0.020 nan 8.280 nan 0.000 0.466 260 V N 3.295 123.210 119.914 0.002 0.000 2.472 260 V HA 0.568 4.702 4.120 0.023 0.000 0.290 260 V C -0.715 175.390 176.094 0.019 0.000 1.037 260 V CA -0.785 61.502 62.300 -0.023 0.000 0.908 260 V CB 1.492 33.318 31.823 0.005 0.000 0.985 260 V HN 0.530 nan 8.190 nan 0.000 0.454 261 V N 3.825 123.736 119.914 -0.005 0.000 2.443 261 V HA 0.777 4.911 4.120 0.023 0.000 0.293 261 V C 0.076 176.176 176.094 0.011 0.000 1.021 261 V CA -0.555 61.748 62.300 0.006 0.000 0.848 261 V CB 1.641 33.460 31.823 -0.006 0.000 0.998 261 V HN 0.973 nan 8.190 nan 0.000 0.424 262 A N 4.827 127.661 122.820 0.025 0.000 2.304 262 A HA 0.894 5.227 4.320 0.023 0.000 0.314 262 A C -0.894 176.651 177.584 -0.066 0.000 1.187 262 A CA -0.540 51.498 52.037 0.001 0.000 0.810 262 A CB 1.480 20.506 19.000 0.042 0.000 1.183 262 A HN 0.688 nan 8.150 nan 0.000 0.487 263 V N 4.041 123.891 119.914 -0.107 0.000 2.531 263 V HA 0.591 4.724 4.120 0.023 0.000 0.301 263 V C -0.219 175.731 176.094 -0.240 0.000 1.034 263 V CA -0.182 62.007 62.300 -0.186 0.000 0.865 263 V CB 1.514 33.249 31.823 -0.146 0.000 0.995 263 V HN 0.986 nan 8.190 nan 0.000 0.424 264 M N 3.951 123.301 119.600 -0.418 0.000 2.518 264 M HA 0.765 5.258 4.480 0.023 0.000 0.300 264 M C -0.605 175.391 176.300 -0.506 0.000 1.175 264 M CA -0.452 54.532 55.300 -0.527 0.000 0.890 264 M CB 2.617 34.682 32.600 -0.891 0.000 1.710 264 M HN 0.715 nan 8.290 nan 0.000 0.453 265 S N 0.644 116.249 115.700 -0.159 0.000 2.570 265 S HA 0.876 5.360 4.470 0.023 0.000 0.270 265 S C -1.844 172.881 174.600 0.208 0.000 1.149 265 S CA -0.842 57.401 58.200 0.071 0.000 0.837 265 S CB 2.618 65.809 63.200 -0.015 0.000 1.124 265 S HN 0.836 nan 8.310 nan 0.000 0.465 266 D N -0.430 120.113 120.400 0.239 0.000 2.596 266 D HA 0.550 5.204 4.640 0.023 0.000 0.262 266 D C -1.085 175.297 176.300 0.136 0.000 1.210 266 D CA -0.986 53.114 54.000 0.167 0.000 0.873 266 D CB 1.058 41.949 40.800 0.151 0.000 1.408 266 D HN 0.548 nan 8.370 nan 0.000 0.441 267 R N 0.259 120.835 120.500 0.127 0.000 2.738 267 R HA 0.539 4.893 4.340 0.023 0.000 0.280 267 R C 0.239 176.619 176.300 0.133 0.000 1.456 267 R CA -0.405 55.767 56.100 0.120 0.000 1.612 267 R CB 1.192 31.559 30.300 0.111 0.000 1.286 267 R HN 0.530 nan 8.270 nan 0.000 0.660 268 A N 0.548 123.439 122.820 0.117 0.000 2.070 268 A HA -0.089 4.244 4.320 0.023 0.000 0.220 268 A C 2.080 179.745 177.584 0.135 0.000 1.159 268 A CA 1.781 53.899 52.037 0.135 0.000 0.656 268 A CB -0.366 18.645 19.000 0.018 0.000 0.800 268 A HN 0.608 nan 8.150 nan 0.000 0.453 269 G N -0.679 108.180 108.800 0.097 0.000 2.470 269 G HA2 0.076 4.050 3.960 0.023 0.000 0.220 269 G HA3 0.076 4.050 3.960 0.023 0.000 0.220 269 G C 1.229 176.182 174.900 0.089 0.000 1.121 269 G CA 1.030 46.179 45.100 0.082 0.000 0.766 269 G HN 0.723 nan 8.290 nan 0.000 0.553 270 G N -0.510 108.351 108.800 0.101 0.000 3.042 270 G HA2 0.456 4.429 3.960 0.023 0.000 0.212 270 G HA3 0.456 4.429 3.960 0.023 0.000 0.212 270 G C 0.977 175.934 174.900 0.095 0.000 1.166 270 G CA 0.513 45.665 45.100 0.085 0.000 0.767 270 G HN 1.154 nan 8.290 nan 0.000 0.546 271 G N -0.502 108.394 108.800 0.160 0.000 2.698 271 G HA2 -0.344 3.629 3.960 0.023 0.000 0.233 271 G HA3 -0.344 3.629 3.960 0.023 0.000 0.233 271 G C 0.528 175.419 174.900 -0.015 0.000 1.352 271 G CA 0.228 45.441 45.100 0.189 0.000 0.879 271 G HN 0.400 nan 8.290 nan 0.000 0.567 272 Y N 0.546 120.594 120.300 -0.421 0.000 2.207 272 Y HA -0.087 4.478 4.550 0.024 0.000 0.287 272 Y C 2.450 178.066 175.900 -0.474 0.000 1.156 272 Y CA 2.655 60.177 58.100 -0.963 0.000 1.182 272 Y CB 0.140 38.237 38.460 -0.606 0.000 0.979 272 Y HN 0.435 nan 8.280 nan 0.000 0.521 273 D N 0.430 120.813 120.400 -0.029 0.000 2.328 273 D HA 0.152 4.806 4.640 0.023 0.000 0.226 273 D C 0.429 176.713 176.300 -0.027 0.000 1.066 273 D CA 0.592 54.593 54.000 0.001 0.000 0.861 273 D CB -0.429 40.401 40.800 0.049 0.000 0.912 273 D HN 0.307 nan 8.370 nan 0.000 0.521 274 A N 1.171 123.969 122.820 -0.037 0.000 2.540 274 A HA 0.045 4.378 4.320 0.023 0.000 0.239 274 A C 0.600 178.185 177.584 0.002 0.000 1.061 274 A CA 0.016 52.058 52.037 0.009 0.000 0.758 274 A CB 0.381 19.410 19.000 0.047 0.000 0.991 274 A HN -0.111 nan 8.150 nan 0.000 0.502 275 E N 2.417 122.632 120.200 0.024 0.000 2.289 275 E HA 0.320 4.683 4.350 0.023 0.000 0.278 275 E C -2.422 174.197 176.600 0.033 0.000 1.032 275 E CA -2.081 54.333 56.400 0.023 0.000 0.854 275 E CB 0.156 29.877 29.700 0.034 0.000 1.046 275 E HN 0.367 nan 8.360 nan 0.000 0.409 276 P HA 0.081 nan 4.420 nan 0.000 0.269 276 P C -0.314 176.997 177.300 0.019 0.000 1.209 276 P CA 0.000 63.112 63.100 0.019 0.000 0.776 276 P CB 0.580 32.286 31.700 0.010 0.000 0.876 277 R N 2.860 123.357 120.500 -0.005 0.000 2.312 277 R HA 0.149 4.503 4.340 0.023 0.000 0.310 277 R C 0.851 177.082 176.300 -0.115 0.000 1.064 277 R CA -0.268 55.813 56.100 -0.031 0.000 0.983 277 R CB 0.458 30.746 30.300 -0.020 0.000 1.139 277 R HN 0.565 nan 8.270 nan 0.000 0.536 278 E N 1.422 121.585 120.200 -0.062 0.000 2.153 278 E HA -0.168 4.196 4.350 0.023 0.000 0.194 278 E C 1.493 178.023 176.600 -0.117 0.000 0.988 278 E CA 1.472 57.828 56.400 -0.072 0.000 0.811 278 E CB 0.238 29.921 29.700 -0.027 0.000 0.746 278 E HN 0.571 nan 8.360 nan 0.000 0.466 279 A N 1.491 124.240 122.820 -0.118 0.000 2.019 279 A HA -0.141 4.192 4.320 0.023 0.000 0.219 279 A C 2.126 179.519 177.584 -0.319 0.000 1.164 279 A CA 0.680 52.653 52.037 -0.107 0.000 0.644 279 A CB -0.502 18.546 19.000 0.081 0.000 0.805 279 A HN 0.246 nan 8.150 nan 0.000 0.449 280 L N -0.361 120.431 121.223 -0.718 0.000 2.017 280 L HA -0.174 4.180 4.340 0.023 0.000 0.208 280 L C 2.388 179.062 176.870 -0.327 0.000 1.073 280 L CA 1.582 55.927 54.840 -0.824 0.000 0.745 280 L CB -0.309 41.261 42.059 -0.814 0.000 0.894 280 L HN 0.444 nan 8.230 nan 0.000 0.432 281 L N -0.517 120.565 121.223 -0.235 0.000 2.056 281 L HA -0.172 4.181 4.340 0.023 0.000 0.207 281 L C 2.858 179.676 176.870 -0.087 0.000 1.078 281 L CA 1.145 55.903 54.840 -0.137 0.000 0.749 281 L CB -0.930 41.067 42.059 -0.103 0.000 0.901 281 L HN 0.292 nan 8.230 nan 0.000 0.433 282 A N -0.096 122.677 122.820 -0.079 0.000 1.902 282 A HA -0.193 4.140 4.320 0.023 0.000 0.217 282 A C 2.208 179.764 177.584 -0.047 0.000 1.181 282 A CA 1.463 53.474 52.037 -0.042 0.000 0.623 282 A CB -0.373 18.610 19.000 -0.029 0.000 0.818 282 A HN 0.424 nan 8.150 nan 0.000 0.443 283 E N -0.318 119.854 120.200 -0.048 0.000 2.047 283 E HA -0.121 4.242 4.350 0.023 0.000 0.191 283 E C 2.389 178.989 176.600 -0.001 0.000 0.987 283 E CA 0.941 57.332 56.400 -0.015 0.000 0.799 283 E CB -0.285 29.442 29.700 0.046 0.000 0.752 283 E HN 0.602 nan 8.360 nan 0.000 0.449 284 A N 1.642 124.468 122.820 0.010 0.000 1.902 284 A HA -0.138 4.196 4.320 0.023 0.000 0.217 284 A C 2.414 180.038 177.584 0.067 0.000 1.181 284 A CA 1.804 53.904 52.037 0.104 0.000 0.623 284 A CB -0.612 18.359 19.000 -0.048 0.000 0.818 284 A HN 0.292 nan 8.150 nan 0.000 0.443 285 A N -0.968 121.845 122.820 -0.012 0.000 1.933 285 A HA -0.094 4.240 4.320 0.023 0.000 0.218 285 A C 2.288 179.716 177.584 -0.260 0.000 1.175 285 A CA 2.309 54.328 52.037 -0.031 0.000 0.628 285 A CB -1.274 17.768 19.000 0.070 0.000 0.814 285 A HN 0.447 nan 8.150 nan 0.000 0.444 286 T N -0.621 113.801 114.554 -0.220 0.000 2.746 286 T HA -0.197 4.166 4.350 0.023 0.000 0.267 286 T C 1.921 176.443 174.700 -0.297 0.000 1.039 286 T CA 1.577 63.496 62.100 -0.301 0.000 1.142 286 T CB -0.735 68.025 68.868 -0.180 0.000 0.866 286 T HN 0.599 nan 8.240 nan 0.000 0.444 287 C N 1.021 120.214 119.300 -0.179 0.000 2.413 287 C HA -0.037 4.436 4.460 0.023 0.000 0.276 287 C C 2.861 177.726 174.990 -0.208 0.000 1.236 287 C CA 0.183 59.087 59.018 -0.189 0.000 1.735 287 C CB -1.285 26.344 27.740 -0.186 0.000 2.031 287 C HN 0.359 nan 8.230 nan 0.000 0.474 288 V N 1.544 121.375 119.914 -0.139 0.000 2.287 288 V HA -0.268 3.866 4.120 0.023 0.000 0.248 288 V C 2.753 178.618 176.094 -0.381 0.000 1.053 288 V CA 2.377 64.585 62.300 -0.152 0.000 1.027 288 V CB -1.362 30.451 31.823 -0.016 0.000 0.646 288 V HN 0.619 nan 8.190 nan 0.000 0.447 289 A N 0.400 122.753 122.820 -0.778 0.000 1.940 289 A HA -0.141 4.192 4.320 0.023 0.000 0.219 289 A C 2.403 179.626 177.584 -0.601 0.000 1.176 289 A CA 2.067 53.399 52.037 -1.174 0.000 0.631 289 A CB -1.217 16.722 19.000 -1.769 0.000 0.814 289 A HN 0.565 nan 8.150 nan 0.000 0.446 290 G N -0.907 107.643 108.800 -0.416 0.000 2.408 290 G HA2 -0.052 3.922 3.960 0.023 0.000 0.217 290 G HA3 -0.052 3.922 3.960 0.023 0.000 0.217 290 G C 1.452 176.247 174.900 -0.175 0.000 1.150 290 G CA 1.162 46.115 45.100 -0.246 0.000 0.776 290 G HN 0.331 nan 8.290 nan 0.000 0.542 291 V N 0.766 120.566 119.914 -0.189 0.000 2.453 291 V HA 0.005 4.138 4.120 0.023 0.000 0.247 291 V C 2.731 178.757 176.094 -0.112 0.000 1.048 291 V CA 1.055 63.276 62.300 -0.133 0.000 1.049 291 V CB -0.207 31.538 31.823 -0.129 0.000 0.672 291 V HN 0.331 nan 8.190 nan 0.000 0.457 292 L N -0.167 120.955 121.223 -0.168 0.000 2.395 292 L HA 0.170 4.523 4.340 0.023 0.000 0.218 292 L C 1.578 178.512 176.870 0.106 0.000 1.130 292 L CA 0.283 55.033 54.840 -0.149 0.000 0.826 292 L CB -0.562 41.277 42.059 -0.366 0.000 0.941 292 L HN 0.323 nan 8.230 nan 0.000 0.451 293 A N 0.000 122.889 122.820 0.115 0.000 2.254 293 A HA 0.000 4.334 4.320 0.023 0.000 0.244 293 A CA 0.000 52.189 52.037 0.253 0.000 0.836 293 A CB 0.000 19.099 19.000 0.166 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486