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 3gbj_1_A DATA FIRST_RESID 5 DATA SEQUENCE KVKVAVRIRP MNRRETDLHT KCVVDVDANK VILNPVXXXX XXXXXXXQPK DATA SEQUENCE VFAYDHCFWS MDESVKEKYA GQDIVFKCLG ENILQNAFDG YNACIFAYGQ DATA SEQUENCE TGSGKSYTMM GTADQPGLIP RLCSGLFERT QKEENEEQSF KVEVSYMEIY DATA SEQUENCE NEKVRDLLDX XXXXXTLKVR XXXXXXPYVD GLSKLAVTSY KDIESLMSEG DATA SEQUENCE NKSRXXXXXX XXXXSSRSHA VFKITLTHTL YDVKSGTSGE KVGKLSLVDL DATA SEQUENCE AGSERATKTG XXXXXXKEGS NINKSLTTLG LVISALADQX XXXXXNKFVP DATA SEQUENCE YRDSVLTWLL KDSLGGNSKT AMVATVSPAA DNYDETLSTL RYADRAK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.621 176.600 0.035 0.000 0.988 5 K CA 0.000 56.294 56.287 0.012 0.000 0.838 5 K CB 0.000 32.503 32.500 0.005 0.000 1.064 6 V N 2.324 122.258 119.914 0.034 0.000 2.487 6 V HA 0.679 4.800 4.120 0.001 0.000 0.298 6 V C -0.918 175.206 176.094 0.050 0.000 1.028 6 V CA -0.632 61.698 62.300 0.051 0.000 0.860 6 V CB 1.325 33.171 31.823 0.037 0.000 0.991 6 V HN 0.562 nan 8.190 nan 0.000 0.427 7 K N 4.292 124.737 120.400 0.076 0.000 2.292 7 K HA 0.787 5.107 4.320 0.001 0.000 0.257 7 K C -1.342 175.322 176.600 0.107 0.000 0.940 7 K CA -0.412 55.924 56.287 0.081 0.000 0.811 7 K CB 1.795 34.359 32.500 0.107 0.000 1.120 7 K HN 0.529 nan 8.250 nan 0.000 0.428 8 V N 2.827 122.796 119.914 0.092 0.000 2.487 8 V HA 0.827 4.948 4.120 0.001 0.000 0.298 8 V C -0.089 176.054 176.094 0.082 0.000 1.028 8 V CA -0.511 61.848 62.300 0.098 0.000 0.860 8 V CB 1.367 33.257 31.823 0.111 0.000 0.991 8 V HN 1.079 nan 8.190 nan 0.000 0.427 9 A N 4.413 127.265 122.820 0.054 0.000 2.423 9 A HA 0.967 5.287 4.320 0.001 0.000 0.304 9 A C -1.196 176.305 177.584 -0.138 0.000 1.104 9 A CA -0.673 51.357 52.037 -0.012 0.000 0.757 9 A CB 2.173 21.263 19.000 0.150 0.000 1.313 9 A HN 0.619 nan 8.150 nan 0.000 0.423 10 V N 1.188 120.975 119.914 -0.212 0.000 2.540 10 V HA 0.577 4.698 4.120 0.001 0.000 0.302 10 V C -0.051 176.069 176.094 0.044 0.000 1.035 10 V CA -0.575 61.615 62.300 -0.182 0.000 0.873 10 V CB 1.682 33.267 31.823 -0.396 0.000 0.992 10 V HN 0.911 nan 8.190 nan 0.000 0.428 11 R N 4.524 125.095 120.500 0.117 0.000 2.437 11 R HA 0.674 5.015 4.340 0.001 0.000 0.310 11 R C -1.296 175.040 176.300 0.059 0.000 0.955 11 R CA -0.628 55.578 56.100 0.177 0.000 0.851 11 R CB 1.304 31.729 30.300 0.207 0.000 1.161 11 R HN 0.700 nan 8.270 nan 0.000 0.446 12 I N 5.723 126.310 120.570 0.028 0.000 2.312 12 I HA 0.301 4.472 4.170 0.001 0.000 0.290 12 I C 0.571 176.596 176.117 -0.153 0.000 1.008 12 I CA -0.759 60.505 61.300 -0.061 0.000 1.226 12 I CB 1.276 39.234 38.000 -0.070 0.000 1.371 12 I HN 0.581 nan 8.210 nan 0.000 0.468 13 R N 6.520 126.940 120.500 -0.134 0.000 2.583 13 R HA 0.605 4.946 4.340 0.001 0.000 0.268 13 R C -2.741 173.435 176.300 -0.207 0.000 1.101 13 R CA -1.508 54.488 56.100 -0.174 0.000 1.180 13 R CB -0.362 29.845 30.300 -0.155 0.000 1.128 13 R HN 0.181 nan 8.270 nan 0.000 0.568 14 P HA 0.053 nan 4.420 nan 0.000 0.274 14 P C -0.383 176.840 177.300 -0.128 0.000 1.246 14 P CA -0.403 62.588 63.100 -0.181 0.000 0.795 14 P CB 0.475 32.081 31.700 -0.158 0.000 1.006 15 M N 1.920 121.464 119.600 -0.093 0.000 2.248 15 M HA -0.008 4.473 4.480 0.001 0.000 0.343 15 M C 0.843 177.101 176.300 -0.070 0.000 1.243 15 M CA 0.657 55.920 55.300 -0.061 0.000 1.025 15 M CB -1.000 31.579 32.600 -0.035 0.000 1.759 15 M HN 0.440 nan 8.290 nan 0.000 0.452 16 N N 2.314 120.976 118.700 -0.063 0.000 2.366 16 N HA 0.206 4.946 4.740 0.001 0.000 0.277 16 N C 0.587 176.065 175.510 -0.054 0.000 1.275 16 N CA -0.530 52.482 53.050 -0.064 0.000 0.964 16 N CB 0.311 38.763 38.487 -0.059 0.000 1.167 16 N HN 0.451 nan 8.380 nan 0.000 0.568 17 R N -0.225 120.244 120.500 -0.051 0.000 2.073 17 R HA -0.027 4.314 4.340 0.001 0.000 0.234 17 R C 2.075 178.342 176.300 -0.055 0.000 1.134 17 R CA 1.591 57.662 56.100 -0.048 0.000 0.952 17 R CB -0.499 29.777 30.300 -0.041 0.000 0.850 17 R HN 0.728 nan 8.270 nan 0.000 0.433 18 R N 0.363 120.832 120.500 -0.050 0.000 2.081 18 R HA -0.125 4.216 4.340 0.001 0.000 0.235 18 R C 1.861 178.122 176.300 -0.064 0.000 1.131 18 R CA 2.031 58.099 56.100 -0.054 0.000 0.960 18 R CB -0.164 30.112 30.300 -0.040 0.000 0.856 18 R HN 0.411 nan 8.270 nan 0.000 0.436 19 E N -0.745 119.424 120.200 -0.051 0.000 2.077 19 E HA -0.130 4.221 4.350 0.001 0.000 0.193 19 E C 1.899 178.464 176.600 -0.059 0.000 0.989 19 E CA 1.845 58.219 56.400 -0.042 0.000 0.800 19 E CB -0.019 29.667 29.700 -0.025 0.000 0.746 19 E HN 0.361 nan 8.360 nan 0.000 0.452 20 T N 1.212 115.729 114.554 -0.062 0.000 2.643 20 T HA -0.158 4.193 4.350 0.001 0.000 0.264 20 T C 1.343 175.952 174.700 -0.152 0.000 1.045 20 T CA 1.475 63.537 62.100 -0.063 0.000 1.155 20 T CB -0.389 68.452 68.868 -0.046 0.000 0.863 20 T HN 0.098 nan 8.240 nan 0.000 0.420 21 D N 1.197 121.498 120.400 -0.164 0.000 2.133 21 D HA -0.054 4.587 4.640 0.001 0.000 0.195 21 D C 1.799 177.809 176.300 -0.483 0.000 0.997 21 D CA 0.963 54.818 54.000 -0.241 0.000 0.840 21 D CB -0.256 40.459 40.800 -0.140 0.000 0.947 21 D HN 0.332 nan 8.370 nan 0.000 0.452 22 L N -0.210 120.806 121.223 -0.344 0.000 2.592 22 L HA 0.062 4.403 4.340 0.001 0.000 0.227 22 L C -0.070 176.656 176.870 -0.239 0.000 1.127 22 L CA 0.046 54.707 54.840 -0.299 0.000 0.884 22 L CB -0.286 41.710 42.059 -0.105 0.000 1.065 22 L HN 0.180 nan 8.230 nan 0.000 0.457 23 H N -1.588 117.487 119.070 0.009 0.000 2.903 23 H HA -0.125 4.432 4.556 0.002 0.000 0.285 23 H C 0.361 175.699 175.328 0.017 0.000 1.231 23 H CA 0.735 56.791 56.048 0.013 0.000 1.135 23 H CB -2.393 27.376 29.762 0.013 0.000 1.328 23 H HN 0.244 nan 8.280 nan 0.000 0.388 24 T N 1.553 116.149 114.554 0.070 0.000 2.908 24 T HA 0.175 4.526 4.350 0.001 0.000 0.301 24 T C 0.952 175.695 174.700 0.072 0.000 1.019 24 T CA 0.038 62.175 62.100 0.060 0.000 1.152 24 T CB 1.306 70.193 68.868 0.031 0.000 0.966 24 T HN 0.203 nan 8.240 nan 0.000 0.540 25 K N 1.258 121.702 120.400 0.073 0.000 2.258 25 K HA 0.209 4.530 4.320 0.001 0.000 0.264 25 K C 0.564 177.212 176.600 0.080 0.000 1.007 25 K CA -0.840 55.492 56.287 0.076 0.000 0.941 25 K CB 0.914 33.456 32.500 0.069 0.000 0.966 25 K HN 0.865 nan 8.250 nan 0.000 0.480 26 C N 2.283 121.636 119.300 0.088 0.000 2.435 26 C HA 0.497 4.957 4.460 0.001 0.000 0.375 26 C C 1.408 176.468 174.990 0.116 0.000 1.281 26 C CA -0.113 58.965 59.018 0.101 0.000 1.963 26 C CB -1.123 26.687 27.740 0.116 0.000 2.490 26 C HN 0.746 nan 8.230 nan 0.000 0.557 27 V N 4.307 124.300 119.914 0.130 0.000 3.477 27 V HA 0.339 4.460 4.120 0.001 0.000 0.297 27 V C 0.064 176.253 176.094 0.159 0.000 1.433 27 V CA 0.081 62.475 62.300 0.158 0.000 1.052 27 V CB -0.440 31.512 31.823 0.217 0.000 0.895 27 V HN 0.583 nan 8.190 nan 0.000 0.438 28 V N 1.710 121.713 119.914 0.148 0.000 2.357 28 V HA 0.747 4.868 4.120 0.001 0.000 0.284 28 V C 0.179 176.398 176.094 0.207 0.000 1.018 28 V CA 0.413 62.809 62.300 0.160 0.000 0.841 28 V CB 0.794 32.696 31.823 0.132 0.000 0.991 28 V HN 0.590 nan 8.190 nan 0.000 0.437 29 D N 2.424 122.940 120.400 0.193 0.000 2.340 29 D HA 0.903 5.543 4.640 0.001 0.000 0.243 29 D C -0.328 176.085 176.300 0.189 0.000 0.988 29 D CA 0.177 54.290 54.000 0.189 0.000 0.959 29 D CB 2.140 43.014 40.800 0.123 0.000 1.226 29 D HN 0.997 nan 8.370 nan 0.000 0.509 30 V N -0.539 119.459 119.914 0.141 0.000 2.962 30 V HA 0.739 4.860 4.120 0.001 0.000 0.313 30 V C -1.259 174.851 176.094 0.027 0.000 1.099 30 V CA -0.829 61.541 62.300 0.118 0.000 0.971 30 V CB 2.409 34.343 31.823 0.185 0.000 1.028 30 V HN 0.626 nan 8.190 nan 0.000 0.430 31 D N 2.683 123.105 120.400 0.037 0.000 2.386 31 D HA 0.689 5.330 4.640 0.001 0.000 0.247 31 D C 0.336 176.643 176.300 0.012 0.000 1.336 31 D CA 1.069 55.072 54.000 0.006 0.000 0.976 31 D CB 1.403 42.208 40.800 0.008 0.000 1.257 31 D HN 1.923 nan 8.370 nan 0.000 0.570 32 A N 3.948 126.769 122.820 0.001 0.000 5.123 32 A HA -0.389 3.931 4.320 0.001 0.000 0.337 32 A C 1.486 179.086 177.584 0.027 0.000 1.775 32 A CA 2.178 54.221 52.037 0.010 0.000 0.704 32 A CB -1.876 17.125 19.000 0.003 0.000 1.426 32 A HN 1.196 nan 8.150 nan 0.000 0.391 33 N N 0.345 119.058 118.700 0.022 0.000 2.238 33 N HA 0.450 5.191 4.740 0.001 0.000 0.222 33 N C 0.308 175.860 175.510 0.070 0.000 1.133 33 N CA 1.096 54.167 53.050 0.035 0.000 0.854 33 N CB 0.049 38.533 38.487 -0.004 0.000 1.041 33 N HN 0.818 nan 8.380 nan 0.000 0.510 34 K N 0.015 120.452 120.400 0.062 0.000 2.110 34 K HA 0.660 4.981 4.320 0.001 0.000 0.263 34 K C -0.915 175.777 176.600 0.153 0.000 0.975 34 K CA -0.567 55.764 56.287 0.073 0.000 0.895 34 K CB 2.504 35.019 32.500 0.025 0.000 1.060 34 K HN 0.072 nan 8.250 nan 0.000 0.448 35 V N 4.065 124.118 119.914 0.231 0.000 2.459 35 V HA 0.361 4.482 4.120 0.001 0.000 0.295 35 V C -0.655 175.597 176.094 0.262 0.000 1.029 35 V CA -0.877 61.589 62.300 0.275 0.000 0.874 35 V CB 1.403 33.449 31.823 0.371 0.000 0.985 35 V HN 0.550 nan 8.190 nan 0.000 0.438 36 I N 5.664 126.356 120.570 0.202 0.000 2.354 36 I HA 0.357 4.528 4.170 0.001 0.000 0.286 36 I C -0.468 175.763 176.117 0.190 0.000 1.007 36 I CA -0.307 61.096 61.300 0.173 0.000 1.167 36 I CB 1.522 39.589 38.000 0.112 0.000 1.320 36 I HN 0.389 nan 8.210 nan 0.000 0.458 37 L N 8.026 129.384 121.223 0.225 0.000 2.268 37 L HA 0.446 4.787 4.340 0.001 0.000 0.289 37 L C -0.159 176.847 176.870 0.226 0.000 1.064 37 L CA 0.112 55.071 54.840 0.199 0.000 0.824 37 L CB -0.326 41.829 42.059 0.159 0.000 1.202 37 L HN 0.461 nan 8.230 nan 0.000 0.433 38 N N 6.183 125.013 118.700 0.216 0.000 2.529 38 N HA 0.331 5.072 4.740 0.001 0.000 0.278 38 N C -2.445 173.234 175.510 0.281 0.000 1.146 38 N CA -1.394 51.777 53.050 0.202 0.000 0.980 38 N CB 0.681 39.254 38.487 0.143 0.000 1.124 38 N HN 0.383 nan 8.380 nan 0.000 0.458 39 P HA 0.095 nan 4.420 nan 0.000 0.271 39 P C 0.028 177.299 177.300 -0.048 0.000 1.216 39 P CA -0.133 62.998 63.100 0.053 0.000 0.776 39 P CB 0.334 32.039 31.700 0.009 0.000 0.881 53 P HA 0.408 nan 4.420 nan 0.000 0.271 53 P C -0.928 176.399 177.300 0.045 0.000 1.216 53 P CA -0.026 63.120 63.100 0.076 0.000 0.776 53 P CB 0.620 32.353 31.700 0.054 0.000 0.881 54 K N 1.192 121.635 120.400 0.071 0.000 2.221 54 K HA 0.578 4.898 4.320 0.001 0.000 0.258 54 K C -1.057 175.485 176.600 -0.096 0.000 0.944 54 K CA -0.934 55.328 56.287 -0.042 0.000 0.823 54 K CB 1.888 34.426 32.500 0.063 0.000 1.113 54 K HN 0.114 nan 8.250 nan 0.000 0.431 55 V N 3.885 123.591 119.914 -0.346 0.000 2.540 55 V HA 0.532 4.652 4.120 0.001 0.000 0.302 55 V C -0.976 174.780 176.094 -0.563 0.000 1.035 55 V CA -0.825 61.324 62.300 -0.252 0.000 0.873 55 V CB 0.815 32.546 31.823 -0.153 0.000 0.992 55 V HN 0.580 nan 8.190 nan 0.000 0.428 56 F N 1.889 121.789 119.950 -0.083 0.000 2.576 56 F HA 0.843 5.371 4.527 0.002 0.000 0.313 56 F C 0.272 175.819 175.800 -0.422 0.000 1.078 56 F CA -0.758 57.090 58.000 -0.254 0.000 0.921 56 F CB 2.163 41.043 39.000 -0.199 0.000 1.232 56 F HN 0.562 nan 8.300 nan 0.000 0.459 57 A N 2.177 124.725 122.820 -0.452 0.000 2.331 57 A HA 0.851 5.171 4.320 0.001 0.000 0.320 57 A C -1.874 175.318 177.584 -0.653 0.000 1.138 57 A CA -0.474 51.321 52.037 -0.404 0.000 0.790 57 A CB 0.565 19.439 19.000 -0.210 0.000 1.206 57 A HN 0.691 nan 8.150 nan 0.000 0.470 58 Y N -0.135 120.164 120.300 -0.002 0.000 2.662 58 Y HA 0.364 4.915 4.550 0.002 0.000 0.335 58 Y C 0.832 176.663 175.900 -0.115 0.000 1.066 58 Y CA -0.922 57.153 58.100 -0.041 0.000 1.116 58 Y CB 1.166 39.608 38.460 -0.030 0.000 1.308 58 Y HN 0.661 nan 8.280 nan 0.000 0.502 59 D N -0.583 119.828 120.400 0.018 0.000 2.144 59 D HA -0.084 4.557 4.640 0.001 0.000 0.200 59 D C -0.046 175.919 176.300 -0.559 0.000 0.978 59 D CA 1.782 55.629 54.000 -0.256 0.000 0.833 59 D CB 0.148 40.801 40.800 -0.245 0.000 0.961 59 D HN 0.420 nan 8.370 nan 0.000 0.470 60 H N -1.635 117.379 119.070 -0.094 0.000 2.961 60 H HA 0.326 4.883 4.556 0.001 0.000 0.371 60 H C -0.913 174.184 175.328 -0.385 0.000 1.190 60 H CA -0.745 55.114 56.048 -0.314 0.000 1.138 60 H CB 1.853 31.251 29.762 -0.607 0.000 1.816 60 H HN -0.036 nan 8.280 nan 0.000 0.551 61 C N 3.611 122.755 119.300 -0.261 0.000 2.340 61 C HA 0.562 5.023 4.460 0.001 0.000 0.323 61 C C -1.015 173.828 174.990 -0.245 0.000 1.260 61 C CA -0.653 58.248 59.018 -0.195 0.000 1.464 61 C CB -1.567 26.202 27.740 0.049 0.000 2.156 61 C HN 0.538 nan 8.230 nan 0.000 0.476 62 F N 5.147 125.169 119.950 0.120 0.000 2.334 62 F HA 0.331 4.859 4.527 0.002 0.000 0.367 62 F C -0.020 175.852 175.800 0.119 0.000 1.115 62 F CA -0.605 57.447 58.000 0.087 0.000 1.116 62 F CB 0.421 39.429 39.000 0.015 0.000 1.230 62 F HN 0.751 nan 8.300 nan 0.000 0.484 63 W N 4.088 125.466 121.300 0.131 0.000 2.357 63 W HA 0.426 5.087 4.660 0.002 0.000 0.317 63 W C -0.088 176.468 176.519 0.060 0.000 1.101 63 W CA -0.166 57.236 57.345 0.096 0.000 1.380 63 W CB 1.018 30.535 29.460 0.096 0.000 1.266 63 W HN 0.377 nan 8.180 nan 0.000 0.419 64 S N 6.335 121.845 115.700 -0.317 0.000 2.624 64 S HA 0.088 4.559 4.470 0.001 0.000 0.246 64 S C 1.313 175.729 174.600 -0.306 0.000 1.072 64 S CA -0.423 57.602 58.200 -0.292 0.000 1.045 64 S CB -0.051 63.027 63.200 -0.203 0.000 0.851 64 S HN 0.667 nan 8.310 nan 0.000 0.480 65 M N 1.163 120.174 119.600 -0.981 0.000 2.419 65 M HA 0.103 4.584 4.480 0.001 0.000 0.264 65 M C 0.026 176.105 176.300 -0.368 0.000 1.082 65 M CA 1.049 55.884 55.300 -0.775 0.000 1.119 65 M CB 0.218 32.174 32.600 -1.073 0.000 1.398 65 M HN 0.123 nan 8.290 nan 0.000 0.453 66 D N -0.494 119.773 120.400 -0.221 0.000 2.419 66 D HA 0.191 4.831 4.640 0.001 0.000 0.219 66 D C 0.352 176.513 176.300 -0.233 0.000 1.349 66 D CA 0.383 54.342 54.000 -0.069 0.000 0.964 66 D CB 0.928 41.821 40.800 0.156 0.000 1.463 66 D HN 0.114 nan 8.370 nan 0.000 0.573 67 E N 1.347 121.129 120.200 -0.697 0.000 2.209 67 E HA -0.181 4.170 4.350 0.001 0.000 0.196 67 E C 1.620 177.981 176.600 -0.399 0.000 0.993 67 E CA 1.866 57.587 56.400 -1.131 0.000 0.819 67 E CB -0.495 28.769 29.700 -0.727 0.000 0.745 67 E HN 0.485 nan 8.360 nan 0.000 0.477 68 S N -0.390 115.214 115.700 -0.159 0.000 2.481 68 S HA 0.065 4.536 4.470 0.001 0.000 0.231 68 S C 1.219 175.843 174.600 0.040 0.000 0.996 68 S CA 0.679 58.856 58.200 -0.038 0.000 0.942 68 S CB -0.077 63.115 63.200 -0.013 0.000 0.768 68 S HN 0.358 nan 8.310 nan 0.000 0.520 69 V N 2.526 122.513 119.914 0.122 0.000 2.153 69 V HA 0.423 4.544 4.120 0.001 0.000 0.250 69 V C 1.871 178.071 176.094 0.177 0.000 1.334 69 V CA 0.257 62.646 62.300 0.148 0.000 1.249 69 V CB -0.912 31.018 31.823 0.178 0.000 1.371 69 V HN 0.626 nan 8.190 nan 0.000 0.498 70 K N 1.330 121.803 120.400 0.121 0.000 2.152 70 K HA -0.191 4.130 4.320 0.001 0.000 0.206 70 K C 1.975 178.651 176.600 0.127 0.000 1.048 70 K CA 1.834 58.206 56.287 0.141 0.000 0.933 70 K CB -0.560 31.994 32.500 0.090 0.000 0.721 70 K HN 0.598 nan 8.250 nan 0.000 0.447 71 E N 0.175 120.416 120.200 0.068 0.000 2.219 71 E HA -0.189 4.161 4.350 0.001 0.000 0.198 71 E C 1.654 178.273 176.600 0.031 0.000 0.998 71 E CA 1.746 58.163 56.400 0.030 0.000 0.818 71 E CB -0.246 29.444 29.700 -0.017 0.000 0.741 71 E HN 0.975 nan 8.360 nan 0.000 0.477 72 K N -2.180 118.257 120.400 0.061 0.000 2.608 72 K HA 0.119 4.440 4.320 0.001 0.000 0.209 72 K C 0.097 176.896 176.600 0.332 0.000 1.369 72 K CA -0.449 55.883 56.287 0.075 0.000 1.029 72 K CB -0.095 32.301 32.500 -0.174 0.000 1.139 72 K HN 0.273 nan 8.250 nan 0.000 0.623 73 Y N 2.718 123.210 120.300 0.320 0.000 2.442 73 Y HA 0.314 4.864 4.550 0.001 0.000 0.330 73 Y C -0.334 175.739 175.900 0.289 0.000 1.129 73 Y CA -0.268 58.095 58.100 0.437 0.000 1.365 73 Y CB 0.795 39.453 38.460 0.329 0.000 1.233 73 Y HN 0.228 nan 8.280 nan 0.000 0.529 74 A N 6.124 128.687 122.820 -0.429 0.000 2.277 74 A HA 0.605 4.926 4.320 0.001 0.000 0.318 74 A C 0.291 177.449 177.584 -0.710 0.000 1.339 74 A CA -0.014 51.815 52.037 -0.347 0.000 0.875 74 A CB -0.203 18.828 19.000 0.052 0.000 1.158 74 A HN 1.023 nan 8.150 nan 0.000 0.514 75 G N 0.095 108.622 108.800 -0.455 0.000 2.555 75 G HA2 0.370 4.331 3.960 0.001 0.000 0.292 75 G HA3 0.370 4.331 3.960 0.001 0.000 0.292 75 G C 0.585 175.409 174.900 -0.127 0.000 1.271 75 G CA -0.282 44.705 45.100 -0.187 0.000 1.004 75 G HN 0.616 nan 8.290 nan 0.000 0.497 76 Q N 0.083 119.851 119.800 -0.053 0.000 2.112 76 Q HA -0.168 4.173 4.340 0.001 0.000 0.206 76 Q C 2.201 178.150 176.000 -0.085 0.000 0.987 76 Q CA 1.961 57.699 55.803 -0.109 0.000 0.858 76 Q CB -0.332 28.325 28.738 -0.134 0.000 0.905 76 Q HN 0.830 nan 8.270 nan 0.000 0.420 77 D N 0.504 120.881 120.400 -0.038 0.000 2.149 77 D HA -0.170 4.471 4.640 0.001 0.000 0.198 77 D C 1.802 178.113 176.300 0.019 0.000 0.990 77 D CA 0.910 54.916 54.000 0.011 0.000 0.839 77 D CB -0.397 40.416 40.800 0.021 0.000 0.948 77 D HN 0.188 nan 8.370 nan 0.000 0.460 78 I N 0.796 121.340 120.570 -0.043 0.000 2.252 78 I HA -0.166 4.005 4.170 0.001 0.000 0.245 78 I C 2.691 178.694 176.117 -0.190 0.000 1.102 78 I CA 0.483 61.745 61.300 -0.062 0.000 1.385 78 I CB -0.886 37.092 38.000 -0.037 0.000 1.064 78 I HN -0.008 nan 8.210 nan 0.000 0.414 79 V N 0.966 120.644 119.914 -0.393 0.000 2.332 79 V HA -0.306 3.814 4.120 0.001 0.000 0.248 79 V C 2.407 178.335 176.094 -0.277 0.000 1.055 79 V CA 1.926 63.817 62.300 -0.682 0.000 1.038 79 V CB -0.843 30.591 31.823 -0.649 0.000 0.651 79 V HN 0.307 nan 8.190 nan 0.000 0.450 80 F N 1.543 121.351 119.950 -0.236 0.000 2.186 80 F HA -0.155 4.373 4.527 0.001 0.000 0.299 80 F C 2.485 178.228 175.800 -0.094 0.000 1.090 80 F CA 1.909 59.824 58.000 -0.142 0.000 1.307 80 F CB -0.361 38.569 39.000 -0.117 0.000 1.019 80 F HN -0.068 nan 8.300 nan 0.000 0.489 81 K N -0.626 119.691 120.400 -0.139 0.000 2.057 81 K HA -0.172 4.149 4.320 0.001 0.000 0.207 81 K C 2.058 178.532 176.600 -0.211 0.000 1.049 81 K CA 1.500 57.674 56.287 -0.188 0.000 0.931 81 K CB -1.595 30.882 32.500 -0.038 0.000 0.714 81 K HN 0.596 nan 8.250 nan 0.000 0.440 82 C N -0.474 118.726 119.300 -0.167 0.000 2.563 82 C HA 0.365 4.826 4.460 0.001 0.000 0.268 82 C C 2.119 177.034 174.990 -0.125 0.000 1.365 82 C CA 0.096 59.009 59.018 -0.175 0.000 1.754 82 C CB -0.775 26.819 27.740 -0.243 0.000 1.932 82 C HN 0.418 nan 8.230 nan 0.000 0.536 83 L N -0.833 120.313 121.223 -0.128 0.000 2.806 83 L HA 0.271 4.612 4.340 0.001 0.000 0.242 83 L C 2.496 179.278 176.870 -0.146 0.000 1.068 83 L CA 0.979 55.788 54.840 -0.051 0.000 0.923 83 L CB -0.705 41.379 42.059 0.041 0.000 1.364 83 L HN 0.336 nan 8.230 nan 0.000 0.511 84 G N 0.013 108.602 108.800 -0.351 0.000 2.417 84 G HA2 -0.116 3.845 3.960 0.001 0.000 0.212 84 G HA3 -0.116 3.845 3.960 0.001 0.000 0.212 84 G C 1.201 175.724 174.900 -0.627 0.000 1.187 84 G CA 0.251 45.069 45.100 -0.470 0.000 0.804 84 G HN 0.224 nan 8.290 nan 0.000 0.534 85 E N 0.615 120.215 120.200 -1.001 0.000 2.065 85 E HA -0.241 4.110 4.350 0.001 0.000 0.201 85 E C 2.302 178.777 176.600 -0.208 0.000 1.016 85 E CA 1.200 57.270 56.400 -0.551 0.000 0.818 85 E CB -0.299 29.143 29.700 -0.431 0.000 0.749 85 E HN 0.504 nan 8.360 nan 0.000 0.453 86 N N 0.970 119.575 118.700 -0.159 0.000 2.084 86 N HA -0.176 4.565 4.740 0.001 0.000 0.190 86 N C 1.954 177.460 175.510 -0.008 0.000 1.030 86 N CA 1.044 54.063 53.050 -0.050 0.000 0.849 86 N CB 0.022 38.496 38.487 -0.022 0.000 1.012 86 N HN 0.065 nan 8.380 nan 0.000 0.423 87 I N 1.399 121.955 120.570 -0.023 0.000 2.208 87 I HA -0.226 3.944 4.170 0.001 0.000 0.245 87 I C 2.527 178.674 176.117 0.049 0.000 1.097 87 I CA 0.661 61.971 61.300 0.017 0.000 1.363 87 I CB -1.163 36.840 38.000 0.006 0.000 1.051 87 I HN 0.275 nan 8.210 nan 0.000 0.413 88 L N 1.410 122.664 121.223 0.052 0.000 2.017 88 L HA -0.221 4.119 4.340 0.001 0.000 0.208 88 L C 2.837 179.837 176.870 0.217 0.000 1.073 88 L CA 2.660 57.581 54.840 0.136 0.000 0.745 88 L CB -1.423 40.745 42.059 0.182 0.000 0.894 88 L HN 0.361 nan 8.230 nan 0.000 0.432 89 Q N -0.320 119.573 119.800 0.155 0.000 2.112 89 Q HA -0.320 4.020 4.340 0.001 0.000 0.206 89 Q C 2.151 178.274 176.000 0.205 0.000 0.987 89 Q CA 2.141 58.048 55.803 0.174 0.000 0.858 89 Q CB -1.797 26.987 28.738 0.077 0.000 0.905 89 Q HN 0.740 nan 8.270 nan 0.000 0.420 90 N N -0.046 118.748 118.700 0.156 0.000 2.149 90 N HA -0.056 4.684 4.740 0.001 0.000 0.188 90 N C 1.808 177.425 175.510 0.177 0.000 1.019 90 N CA 2.017 55.178 53.050 0.186 0.000 0.857 90 N CB -0.348 38.224 38.487 0.141 0.000 0.997 90 N HN 0.624 nan 8.380 nan 0.000 0.426 91 A N -0.893 121.990 122.820 0.105 0.000 1.929 91 A HA 0.013 4.334 4.320 0.001 0.000 0.216 91 A C 1.934 179.475 177.584 -0.072 0.000 1.176 91 A CA 0.743 52.773 52.037 -0.012 0.000 0.628 91 A CB -0.893 18.050 19.000 -0.094 0.000 0.816 91 A HN 0.360 nan 8.150 nan 0.000 0.444 92 F N 0.651 120.616 119.950 0.025 0.000 2.269 92 F HA -0.145 4.384 4.527 0.003 0.000 0.301 92 F C 1.508 177.339 175.800 0.050 0.000 1.082 92 F CA 1.391 59.421 58.000 0.050 0.000 1.360 92 F CB -0.011 39.006 39.000 0.029 0.000 1.041 92 F HN 0.198 nan 8.300 nan 0.000 0.512 93 D N -0.447 120.063 120.400 0.183 0.000 2.363 93 D HA 0.068 4.709 4.640 0.001 0.000 0.220 93 D C 1.936 178.057 176.300 -0.299 0.000 0.994 93 D CA 1.137 55.175 54.000 0.063 0.000 0.890 93 D CB -0.236 40.712 40.800 0.246 0.000 0.906 93 D HN 0.315 nan 8.370 nan 0.000 0.530 94 G N -0.068 108.578 108.800 -0.257 0.000 2.132 94 G HA2 -0.272 3.688 3.960 0.001 0.000 0.228 94 G HA3 -0.272 3.688 3.960 0.001 0.000 0.228 94 G C -0.205 174.373 174.900 -0.536 0.000 1.000 94 G CA -0.082 44.781 45.100 -0.396 0.000 0.693 94 G HN 0.257 nan 8.290 nan 0.000 0.515 95 Y N -0.329 119.977 120.300 0.010 0.000 2.675 95 Y HA 0.723 5.274 4.550 0.001 0.000 0.328 95 Y C 0.487 176.383 175.900 -0.007 0.000 1.092 95 Y CA -1.621 56.482 58.100 0.004 0.000 1.190 95 Y CB 0.950 39.419 38.460 0.016 0.000 1.350 95 Y HN 0.062 nan 8.280 nan 0.000 0.525 96 N N 0.249 119.060 118.700 0.186 0.000 2.417 96 N HA 0.778 5.519 4.740 0.001 0.000 0.300 96 N C -1.314 174.238 175.510 0.071 0.000 1.102 96 N CA -0.605 52.495 53.050 0.083 0.000 0.886 96 N CB 1.922 40.442 38.487 0.055 0.000 1.203 96 N HN 0.753 nan 8.380 nan 0.000 0.496 97 A N 0.269 123.110 122.820 0.036 0.000 2.594 97 A HA 0.726 5.046 4.320 0.001 0.000 0.295 97 A C -1.301 176.267 177.584 -0.026 0.000 1.071 97 A CA -0.513 51.538 52.037 0.024 0.000 0.685 97 A CB 0.849 19.867 19.000 0.031 0.000 1.285 97 A HN 0.656 nan 8.150 nan 0.000 0.405 98 C N 0.956 120.222 119.300 -0.056 0.000 2.563 98 C HA 0.752 5.213 4.460 0.001 0.000 0.314 98 C C -0.422 174.405 174.990 -0.272 0.000 1.199 98 C CA -0.408 58.464 59.018 -0.244 0.000 1.564 98 C CB 0.669 28.202 27.740 -0.345 0.000 2.173 98 C HN 0.665 nan 8.230 nan 0.000 0.485 99 I N 2.377 122.725 120.570 -0.370 0.000 2.436 99 I HA 0.478 4.649 4.170 0.001 0.000 0.289 99 I C -1.039 174.858 176.117 -0.367 0.000 1.010 99 I CA -0.155 61.010 61.300 -0.225 0.000 1.098 99 I CB 1.173 39.133 38.000 -0.067 0.000 1.266 99 I HN 0.472 nan 8.210 nan 0.000 0.434 100 F N 4.259 124.265 119.950 0.093 0.000 2.458 100 F HA 0.670 5.198 4.527 0.001 0.000 0.336 100 F C 0.434 176.303 175.800 0.116 0.000 1.114 100 F CA -0.749 57.313 58.000 0.103 0.000 0.987 100 F CB 1.853 40.923 39.000 0.115 0.000 1.130 100 F HN 0.404 nan 8.300 nan 0.000 0.458 101 A N 3.641 126.627 122.820 0.277 0.000 2.260 101 A HA 0.590 4.911 4.320 0.001 0.000 0.314 101 A C -1.859 175.858 177.584 0.222 0.000 1.257 101 A CA -0.495 51.668 52.037 0.210 0.000 0.871 101 A CB 0.198 19.276 19.000 0.130 0.000 1.166 101 A HN 0.729 nan 8.150 nan 0.000 0.522 102 Y N 2.020 122.359 120.300 0.065 0.000 2.425 102 Y HA 0.646 5.197 4.550 0.001 0.000 0.344 102 Y C 0.255 176.120 175.900 -0.057 0.000 0.969 102 Y CA 0.338 58.426 58.100 -0.019 0.000 1.052 102 Y CB 1.826 40.249 38.460 -0.061 0.000 1.215 102 Y HN 1.328 nan 8.280 nan 0.000 0.451 103 G N 4.208 112.638 108.800 -0.616 0.000 2.359 103 G HA2 0.076 4.037 3.960 0.001 0.000 0.293 103 G HA3 0.076 4.037 3.960 0.001 0.000 0.293 103 G C -1.841 172.860 174.900 -0.332 0.000 1.300 103 G CA -1.134 43.739 45.100 -0.378 0.000 0.888 103 G HN 0.796 nan 8.290 nan 0.000 0.541 104 Q N -0.087 119.597 119.800 -0.192 0.000 2.395 104 Q HA 0.383 4.724 4.340 0.001 0.000 0.271 104 Q C 0.339 176.276 176.000 -0.106 0.000 1.026 104 Q CA 0.333 56.053 55.803 -0.138 0.000 0.900 104 Q CB 0.255 28.942 28.738 -0.084 0.000 1.266 104 Q HN 0.527 nan 8.270 nan 0.000 0.430 105 T N 2.982 117.483 114.554 -0.089 0.000 2.866 105 T HA 0.212 4.563 4.350 0.001 0.000 0.293 105 T C 0.906 175.578 174.700 -0.047 0.000 1.005 105 T CA 1.078 63.141 62.100 -0.061 0.000 1.162 105 T CB 0.044 68.882 68.868 -0.051 0.000 0.968 105 T HN 0.950 nan 8.240 nan 0.000 0.530 106 G N 2.454 111.232 108.800 -0.038 0.000 2.176 106 G HA2 -0.326 3.635 3.960 0.001 0.000 0.253 106 G HA3 -0.326 3.635 3.960 0.001 0.000 0.253 106 G C 1.101 175.975 174.900 -0.044 0.000 0.979 106 G CA 0.659 45.737 45.100 -0.036 0.000 0.641 106 G HN 0.983 nan 8.290 nan 0.000 0.530 107 S N -0.815 114.859 115.700 -0.043 0.000 2.501 107 S HA 0.463 4.933 4.470 0.001 0.000 0.220 107 S C 1.885 176.466 174.600 -0.032 0.000 0.997 107 S CA 1.348 59.521 58.200 -0.044 0.000 0.919 107 S CB 0.567 63.739 63.200 -0.046 0.000 0.778 107 S HN 2.288 nan 8.310 nan 0.000 0.523 108 G N 1.011 109.807 108.800 -0.007 0.000 2.155 108 G HA2 -0.137 3.824 3.960 0.001 0.000 0.130 108 G HA3 -0.137 3.824 3.960 0.001 0.000 0.130 108 G C 0.596 175.552 174.900 0.093 0.000 1.027 108 G CA 0.070 45.196 45.100 0.042 0.000 0.705 108 G HN 0.386 nan 8.290 nan 0.000 0.496 109 K N 0.541 120.975 120.400 0.057 0.000 2.002 109 K HA -0.030 4.291 4.320 0.001 0.000 0.209 109 K C 2.544 179.188 176.600 0.073 0.000 1.048 109 K CA 1.775 58.100 56.287 0.062 0.000 0.930 109 K CB -0.207 32.316 32.500 0.037 0.000 0.714 109 K HN 0.270 nan 8.250 nan 0.000 0.438 110 S N 0.253 115.999 115.700 0.075 0.000 2.387 110 S HA -0.130 4.341 4.470 0.001 0.000 0.226 110 S C 1.731 176.370 174.600 0.065 0.000 1.026 110 S CA 0.743 58.982 58.200 0.066 0.000 0.972 110 S CB -0.330 62.907 63.200 0.063 0.000 0.814 110 S HN 0.317 nan 8.310 nan 0.000 0.477 111 Y N 2.657 122.948 120.300 -0.016 0.000 2.207 111 Y HA -0.220 4.331 4.550 0.001 0.000 0.287 111 Y C 2.442 178.321 175.900 -0.036 0.000 1.156 111 Y CA 1.835 59.920 58.100 -0.025 0.000 1.182 111 Y CB -0.678 37.766 38.460 -0.026 0.000 0.979 111 Y HN 0.181 nan 8.280 nan 0.000 0.521 112 T N 0.197 114.780 114.554 0.048 0.000 2.851 112 T HA -0.097 4.254 4.350 0.001 0.000 0.262 112 T C 1.830 176.478 174.700 -0.088 0.000 1.043 112 T CA 1.405 63.484 62.100 -0.035 0.000 1.140 112 T CB -0.095 68.799 68.868 0.043 0.000 0.872 112 T HN 0.215 nan 8.240 nan 0.000 0.446 113 M N -0.091 119.481 119.600 -0.046 0.000 2.193 113 M HA 0.248 4.729 4.480 0.001 0.000 0.265 113 M C 2.087 178.315 176.300 -0.121 0.000 1.071 113 M CA 1.410 56.676 55.300 -0.058 0.000 1.140 113 M CB -0.695 31.901 32.600 -0.007 0.000 1.369 113 M HN 0.265 nan 8.290 nan 0.000 0.423 114 M N -1.175 118.351 119.600 -0.123 0.000 2.777 114 M HA 0.393 4.874 4.480 0.001 0.000 0.244 114 M C 0.762 176.951 176.300 -0.185 0.000 1.457 114 M CA 1.168 56.376 55.300 -0.154 0.000 1.174 114 M CB 0.349 32.893 32.600 -0.093 0.000 1.321 114 M HN 0.362 nan 8.290 nan 0.000 0.546 115 G N 0.088 108.759 108.800 -0.216 0.000 2.725 115 G HA2 -0.177 3.784 3.960 0.001 0.000 0.220 115 G HA3 -0.177 3.784 3.960 0.001 0.000 0.220 115 G C -0.218 174.578 174.900 -0.172 0.000 1.357 115 G CA -0.191 44.701 45.100 -0.346 0.000 0.866 115 G HN 0.822 nan 8.290 nan 0.000 0.548 116 T N -2.686 111.776 114.554 -0.152 0.000 2.922 116 T HA 0.806 5.157 4.350 0.001 0.000 0.281 116 T C 1.753 176.424 174.700 -0.047 0.000 1.005 116 T CA 0.585 62.663 62.100 -0.037 0.000 0.982 116 T CB 1.535 70.429 68.868 0.043 0.000 1.158 116 T HN 2.201 nan 8.240 nan 0.000 0.566 117 A N 0.237 123.046 122.820 -0.019 0.000 1.972 117 A HA -0.039 4.282 4.320 0.001 0.000 0.219 117 A C 1.801 179.372 177.584 -0.022 0.000 1.169 117 A CA 1.616 53.642 52.037 -0.019 0.000 0.635 117 A CB -0.940 18.055 19.000 -0.007 0.000 0.810 117 A HN 0.834 nan 8.150 nan 0.000 0.446 118 D N -0.951 119.443 120.400 -0.009 0.000 2.305 118 D HA 0.040 4.681 4.640 0.001 0.000 0.206 118 D C 0.356 176.649 176.300 -0.012 0.000 0.974 118 D CA 0.672 54.669 54.000 -0.004 0.000 0.871 118 D CB 0.164 40.974 40.800 0.016 0.000 0.947 118 D HN 0.274 nan 8.370 nan 0.000 0.516 119 Q N 0.735 120.515 119.800 -0.033 0.000 2.943 119 Q HA 0.291 4.632 4.340 0.001 0.000 0.327 119 Q C -2.611 173.263 176.000 -0.210 0.000 0.937 119 Q CA -1.751 54.002 55.803 -0.083 0.000 0.914 119 Q CB 1.660 30.394 28.738 -0.008 0.000 1.339 119 Q HN 0.103 nan 8.270 nan 0.000 0.417 120 P HA 0.040 nan 4.420 nan 0.000 0.266 120 P C 0.446 177.595 177.300 -0.252 0.000 1.195 120 P CA 0.367 63.353 63.100 -0.190 0.000 0.768 120 P CB 0.989 32.601 31.700 -0.146 0.000 0.838 121 G N 1.364 110.005 108.800 -0.264 0.000 2.695 121 G HA2 0.226 4.187 3.960 0.001 0.000 0.213 121 G HA3 0.226 4.187 3.960 0.001 0.000 0.213 121 G C 0.878 175.660 174.900 -0.197 0.000 1.406 121 G CA -0.634 44.309 45.100 -0.263 0.000 1.049 121 G HN 0.397 nan 8.290 nan 0.000 0.573 122 L N -0.408 120.733 121.223 -0.137 0.000 2.056 122 L HA 0.004 4.345 4.340 0.001 0.000 0.207 122 L C 2.882 179.702 176.870 -0.083 0.000 1.078 122 L CA 0.852 55.667 54.840 -0.042 0.000 0.749 122 L CB -0.294 41.767 42.059 0.002 0.000 0.901 122 L HN 0.396 nan 8.230 nan 0.000 0.433 123 I N -0.297 120.174 120.570 -0.166 0.000 2.202 123 I HA -0.169 4.002 4.170 0.001 0.000 0.242 123 I C -0.376 175.606 176.117 -0.224 0.000 1.091 123 I CA 1.162 62.309 61.300 -0.255 0.000 1.368 123 I CB -1.280 36.432 38.000 -0.479 0.000 1.058 123 I HN 0.200 nan 8.210 nan 0.000 0.410 124 P HA -0.097 nan 4.420 nan 0.000 0.216 124 P C 1.475 178.734 177.300 -0.068 0.000 1.153 124 P CA 1.406 64.482 63.100 -0.039 0.000 0.844 124 P CB -0.064 31.610 31.700 -0.043 0.000 0.787 125 R N -0.768 119.561 120.500 -0.285 0.000 2.081 125 R HA -0.071 4.269 4.340 0.001 0.000 0.235 125 R C 2.374 178.338 176.300 -0.561 0.000 1.131 125 R CA 1.026 56.771 56.100 -0.593 0.000 0.960 125 R CB -1.242 28.443 30.300 -1.025 0.000 0.856 125 R HN 0.182 nan 8.270 nan 0.000 0.436 126 L N 0.215 121.277 121.223 -0.269 0.000 2.017 126 L HA -0.233 4.108 4.340 0.001 0.000 0.208 126 L C 2.130 179.048 176.870 0.079 0.000 1.073 126 L CA 1.482 56.370 54.840 0.079 0.000 0.745 126 L CB -0.171 42.002 42.059 0.190 0.000 0.894 126 L HN 0.294 nan 8.230 nan 0.000 0.432 127 C N -1.386 117.970 119.300 0.094 0.000 2.440 127 C HA -0.130 4.331 4.460 0.001 0.000 0.278 127 C C 3.217 178.435 174.990 0.381 0.000 1.295 127 C CA 1.082 60.238 59.018 0.231 0.000 1.738 127 C CB -0.892 26.996 27.740 0.246 0.000 1.987 127 C HN 0.704 nan 8.230 nan 0.000 0.492 128 S N 0.899 116.741 115.700 0.237 0.000 2.348 128 S HA -0.070 4.401 4.470 0.001 0.000 0.221 128 S C 2.065 176.678 174.600 0.022 0.000 1.033 128 S CA 2.018 60.212 58.200 -0.011 0.000 1.010 128 S CB -0.660 62.316 63.200 -0.373 0.000 0.891 128 S HN 0.619 nan 8.310 nan 0.000 0.442 129 G N 1.738 110.530 108.800 -0.013 0.000 2.440 129 G HA2 -0.174 3.787 3.960 0.001 0.000 0.218 129 G HA3 -0.174 3.787 3.960 0.001 0.000 0.218 129 G C 1.473 176.423 174.900 0.083 0.000 1.154 129 G CA 1.012 46.139 45.100 0.045 0.000 0.767 129 G HN 0.528 nan 8.290 nan 0.000 0.552 130 L N -1.047 120.243 121.223 0.111 0.000 1.976 130 L HA 0.022 4.363 4.340 0.001 0.000 0.209 130 L C 2.658 179.506 176.870 -0.035 0.000 1.071 130 L CA 1.560 56.445 54.840 0.076 0.000 0.746 130 L CB -0.253 41.746 42.059 -0.101 0.000 0.890 130 L HN 0.198 nan 8.230 nan 0.000 0.432 131 F N 0.483 120.467 119.950 0.056 0.000 2.216 131 F HA -0.204 4.323 4.527 -0.001 0.000 0.300 131 F C 2.595 178.381 175.800 -0.023 0.000 1.085 131 F CA 1.710 59.722 58.000 0.019 0.000 1.326 131 F CB -0.415 38.628 39.000 0.072 0.000 1.027 131 F HN 0.280 nan 8.300 nan 0.000 0.497 132 E N 0.376 120.650 120.200 0.123 0.000 2.077 132 E HA -0.264 4.087 4.350 0.001 0.000 0.193 132 E C 2.464 179.039 176.600 -0.042 0.000 0.989 132 E CA 1.211 57.627 56.400 0.027 0.000 0.800 132 E CB -0.059 29.633 29.700 -0.013 0.000 0.746 132 E HN 0.328 nan 8.360 nan 0.000 0.452 133 R N -0.010 120.426 120.500 -0.107 0.000 2.073 133 R HA -0.096 4.245 4.340 0.001 0.000 0.229 133 R C 2.548 178.666 176.300 -0.304 0.000 1.120 133 R CA 1.942 57.881 56.100 -0.267 0.000 0.967 133 R CB -0.381 29.584 30.300 -0.558 0.000 0.862 133 R HN 0.294 nan 8.270 nan 0.000 0.436 134 T N -1.514 112.846 114.554 -0.324 0.000 2.777 134 T HA -0.150 4.200 4.350 0.001 0.000 0.266 134 T C 1.814 176.429 174.700 -0.143 0.000 1.040 134 T CA 1.246 62.980 62.100 -0.610 0.000 1.141 134 T CB -0.287 68.148 68.868 -0.722 0.000 0.868 134 T HN 0.355 nan 8.240 nan 0.000 0.444 135 Q N 0.418 120.212 119.800 -0.011 0.000 2.291 135 Q HA -0.052 4.289 4.340 0.001 0.000 0.205 135 Q C 2.499 178.525 176.000 0.043 0.000 0.970 135 Q CA 1.265 57.107 55.803 0.065 0.000 0.876 135 Q CB -0.146 28.642 28.738 0.083 0.000 0.935 135 Q HN 0.565 nan 8.270 nan 0.000 0.455 136 K N 0.851 121.249 120.400 -0.003 0.000 2.076 136 K HA -0.084 4.236 4.320 0.001 0.000 0.204 136 K C 1.362 177.985 176.600 0.038 0.000 1.051 136 K CA 1.251 57.537 56.287 -0.000 0.000 0.949 136 K CB 0.073 32.547 32.500 -0.044 0.000 0.726 136 K HN 0.396 nan 8.250 nan 0.000 0.443 137 E N 0.625 120.862 120.200 0.062 0.000 2.400 137 E HA 0.020 4.371 4.350 0.001 0.000 0.195 137 E C 0.348 177.109 176.600 0.269 0.000 1.012 137 E CA 0.095 56.592 56.400 0.162 0.000 0.875 137 E CB 0.217 30.037 29.700 0.199 0.000 0.859 137 E HN 0.722 nan 8.360 nan 0.000 0.498 138 E N 2.315 122.698 120.200 0.306 0.000 2.398 138 E HA 0.107 4.458 4.350 0.001 0.000 0.263 138 E C -0.051 176.660 176.600 0.185 0.000 1.046 138 E CA -0.059 56.526 56.400 0.307 0.000 0.908 138 E CB 0.429 30.332 29.700 0.338 0.000 0.963 138 E HN 0.040 nan 8.360 nan 0.000 0.431 139 N N 0.904 119.703 118.700 0.164 0.000 3.441 139 N HA 0.009 4.750 4.740 0.001 0.000 0.313 139 N C -0.012 175.566 175.510 0.113 0.000 1.526 139 N CA -0.732 52.389 53.050 0.118 0.000 0.871 139 N CB 0.106 38.652 38.487 0.098 0.000 1.779 139 N HN 0.370 nan 8.380 nan 0.000 0.529 140 E N -0.282 119.967 120.200 0.081 0.000 2.265 140 E HA -0.093 4.257 4.350 0.001 0.000 0.196 140 E C 0.063 176.718 176.600 0.091 0.000 0.996 140 E CA 1.299 57.734 56.400 0.057 0.000 0.832 140 E CB -0.146 29.571 29.700 0.028 0.000 0.756 140 E HN 0.631 nan 8.360 nan 0.000 0.491 141 E N 0.145 120.427 120.200 0.135 0.000 2.481 141 E HA 0.049 4.400 4.350 0.001 0.000 0.198 141 E C 0.044 176.796 176.600 0.254 0.000 1.027 141 E CA 0.050 56.569 56.400 0.198 0.000 0.900 141 E CB 0.417 30.183 29.700 0.111 0.000 0.993 141 E HN 0.277 nan 8.360 nan 0.000 0.482 142 Q N -0.725 119.202 119.800 0.212 0.000 2.320 142 Q HA 0.620 4.961 4.340 0.001 0.000 0.272 142 Q C -0.956 175.107 176.000 0.105 0.000 1.023 142 Q CA -0.895 54.955 55.803 0.078 0.000 0.855 142 Q CB 1.827 30.582 28.738 0.029 0.000 1.367 142 Q HN -0.002 nan 8.270 nan 0.000 0.406 143 S N 1.121 116.833 115.700 0.019 0.000 2.634 143 S HA 0.849 5.320 4.470 0.001 0.000 0.296 143 S C -1.047 173.444 174.600 -0.181 0.000 1.104 143 S CA -0.688 57.549 58.200 0.062 0.000 0.920 143 S CB 1.088 64.422 63.200 0.223 0.000 1.111 143 S HN 0.471 nan 8.310 nan 0.000 0.493 144 F N 0.211 120.225 119.950 0.107 0.000 2.507 144 F HA 0.661 5.188 4.527 -0.000 0.000 0.325 144 F C 0.220 176.037 175.800 0.028 0.000 1.116 144 F CA -0.696 57.324 58.000 0.034 0.000 0.930 144 F CB 2.462 41.437 39.000 -0.042 0.000 1.146 144 F HN 0.583 nan 8.300 nan 0.000 0.447 145 K N 2.960 123.458 120.400 0.164 0.000 2.274 145 K HA 0.794 5.115 4.320 0.001 0.000 0.262 145 K C -1.500 175.126 176.600 0.043 0.000 0.961 145 K CA -0.586 55.760 56.287 0.097 0.000 0.833 145 K CB 1.485 34.017 32.500 0.054 0.000 1.102 145 K HN 0.487 nan 8.250 nan 0.000 0.436 146 V N 4.477 124.412 119.914 0.035 0.000 2.378 146 V HA 0.496 4.617 4.120 0.001 0.000 0.288 146 V C -0.368 175.728 176.094 0.003 0.000 1.016 146 V CA -0.740 61.539 62.300 -0.035 0.000 0.840 146 V CB 1.381 33.128 31.823 -0.127 0.000 0.994 146 V HN 0.929 nan 8.190 nan 0.000 0.431 147 E N 2.790 122.965 120.200 -0.041 0.000 2.222 147 E HA 0.708 5.059 4.350 0.001 0.000 0.267 147 E C -1.348 175.194 176.600 -0.097 0.000 0.884 147 E CA -0.694 55.678 56.400 -0.046 0.000 0.764 147 E CB 3.141 32.813 29.700 -0.048 0.000 1.169 147 E HN 0.466 nan 8.360 nan 0.000 0.413 148 V N 1.547 121.388 119.914 -0.121 0.000 2.735 148 V HA 0.655 4.775 4.120 0.001 0.000 0.310 148 V C -1.225 174.727 176.094 -0.238 0.000 1.061 148 V CA -0.183 61.963 62.300 -0.257 0.000 0.913 148 V CB 2.056 33.686 31.823 -0.321 0.000 1.005 148 V HN 0.676 nan 8.190 nan 0.000 0.428 149 S N 5.140 120.659 115.700 -0.302 0.000 2.542 149 S HA 0.741 5.212 4.470 0.001 0.000 0.293 149 S C -1.892 172.599 174.600 -0.182 0.000 1.089 149 S CA -0.347 57.748 58.200 -0.175 0.000 0.961 149 S CB 1.662 64.806 63.200 -0.093 0.000 1.062 149 S HN 0.775 nan 8.310 nan 0.000 0.483 150 Y N 3.967 124.152 120.300 -0.191 0.000 2.322 150 Y HA 0.570 5.120 4.550 -0.000 0.000 0.324 150 Y C -0.749 175.138 175.900 -0.021 0.000 1.027 150 Y CA -1.475 56.562 58.100 -0.104 0.000 1.179 150 Y CB 0.966 39.407 38.460 -0.030 0.000 1.136 150 Y HN 0.814 nan 8.280 nan 0.000 0.449 151 M N 3.289 122.960 119.600 0.118 0.000 2.658 151 M HA 0.698 5.179 4.480 0.001 0.000 0.295 151 M C -1.791 174.497 176.300 -0.019 0.000 1.248 151 M CA -0.792 54.510 55.300 0.003 0.000 0.843 151 M CB 3.261 35.884 32.600 0.038 0.000 1.749 151 M HN 0.567 nan 8.290 nan 0.000 0.464 152 E N 2.033 122.213 120.200 -0.034 0.000 2.234 152 E HA 0.538 4.889 4.350 0.001 0.000 0.266 152 E C -1.872 174.736 176.600 0.014 0.000 0.877 152 E CA -0.684 55.704 56.400 -0.020 0.000 0.758 152 E CB 2.054 31.707 29.700 -0.077 0.000 1.170 152 E HN 0.838 nan 8.360 nan 0.000 0.415 153 I N 4.060 124.659 120.570 0.050 0.000 2.330 153 I HA 0.140 4.311 4.170 0.001 0.000 0.286 153 I C -1.035 175.057 176.117 -0.042 0.000 1.025 153 I CA -0.849 60.482 61.300 0.051 0.000 1.197 153 I CB 0.942 39.039 38.000 0.161 0.000 1.358 153 I HN 0.421 nan 8.210 nan 0.000 0.467 154 Y N 4.312 124.586 120.300 -0.043 0.000 2.326 154 Y HA 0.362 4.913 4.550 0.001 0.000 0.331 154 Y C 0.646 176.520 175.900 -0.045 0.000 0.962 154 Y CA -0.467 57.587 58.100 -0.076 0.000 1.167 154 Y CB 1.070 39.492 38.460 -0.063 0.000 1.148 154 Y HN 0.850 nan 8.280 nan 0.000 0.463 155 N N 1.527 120.196 118.700 -0.052 0.000 2.740 155 N HA -0.252 4.488 4.740 0.001 0.000 0.248 155 N C 0.201 175.715 175.510 0.007 0.000 1.062 155 N CA 1.852 54.890 53.050 -0.020 0.000 0.704 155 N CB -2.555 35.921 38.487 -0.018 0.000 0.968 155 N HN 1.759 nan 8.380 nan 0.000 0.547 156 E N -4.975 115.240 120.200 0.026 0.000 2.971 156 E HA -0.094 4.257 4.350 0.001 0.000 0.278 156 E C 0.410 177.038 176.600 0.046 0.000 1.009 156 E CA 2.538 58.971 56.400 0.055 0.000 0.862 156 E CB -2.648 27.085 29.700 0.054 0.000 1.436 156 E HN 2.429 nan 8.360 nan 0.000 0.434 157 K N -0.548 119.868 120.400 0.028 0.000 2.259 157 K HA 0.779 5.100 4.320 0.001 0.000 0.252 157 K C -0.288 176.324 176.600 0.019 0.000 0.936 157 K CA -0.043 56.256 56.287 0.021 0.000 0.810 157 K CB 2.130 34.634 32.500 0.007 0.000 1.143 157 K HN 0.318 nan 8.250 nan 0.000 0.427 158 V N 1.354 121.280 119.914 0.019 0.000 2.427 158 V HA 0.892 5.013 4.120 0.001 0.000 0.286 158 V C 0.541 176.635 176.094 0.001 0.000 1.034 158 V CA -0.750 61.560 62.300 0.016 0.000 0.893 158 V CB 1.132 32.967 31.823 0.020 0.000 0.982 158 V HN 1.137 nan 8.190 nan 0.000 0.452 159 R N 1.667 122.162 120.500 -0.008 0.000 2.534 159 R HA 0.596 4.937 4.340 0.001 0.000 0.301 159 R C -0.747 175.535 176.300 -0.031 0.000 0.961 159 R CA -0.836 55.251 56.100 -0.021 0.000 0.871 159 R CB 1.155 31.435 30.300 -0.033 0.000 1.170 159 R HN 0.799 nan 8.270 nan 0.000 0.446 160 D N 2.515 122.900 120.400 -0.024 0.000 2.352 160 D HA 0.139 4.780 4.640 0.001 0.000 0.245 160 D C 0.662 176.937 176.300 -0.043 0.000 1.224 160 D CA -0.468 53.517 54.000 -0.024 0.000 0.879 160 D CB 0.853 41.649 40.800 -0.007 0.000 1.057 160 D HN 0.513 nan 8.370 nan 0.000 0.491 161 L N 3.412 124.586 121.223 -0.081 0.000 2.610 161 L HA 0.038 4.378 4.340 0.001 0.000 0.232 161 L C 1.549 178.401 176.870 -0.030 0.000 1.149 161 L CA 0.339 55.107 54.840 -0.120 0.000 0.872 161 L CB 0.013 41.861 42.059 -0.352 0.000 0.992 161 L HN 0.423 nan 8.230 nan 0.000 0.447 162 L N -1.271 119.958 121.223 0.010 0.000 2.769 162 L HA 0.201 4.542 4.340 0.001 0.000 0.240 162 L C 0.532 177.411 176.870 0.015 0.000 1.163 162 L CA -0.209 54.653 54.840 0.036 0.000 0.962 162 L CB -0.038 42.051 42.059 0.049 0.000 1.258 162 L HN 0.143 nan 8.230 nan 0.000 0.513 171 L N 2.123 123.346 121.223 -0.001 0.000 2.325 171 L HA 0.780 5.121 4.340 0.001 0.000 0.279 171 L C 1.006 177.869 176.870 -0.011 0.000 1.054 171 L CA -1.288 53.551 54.840 -0.001 0.000 0.804 171 L CB 1.269 43.329 42.059 0.002 0.000 1.200 171 L HN 0.931 nan 8.230 nan 0.000 0.436 172 K N 2.462 122.849 120.400 -0.021 0.000 2.249 172 K HA 0.505 4.826 4.320 0.001 0.000 0.280 172 K C -0.512 176.030 176.600 -0.097 0.000 1.033 172 K CA -0.442 55.822 56.287 -0.038 0.000 0.946 172 K CB 1.053 33.534 32.500 -0.032 0.000 1.005 172 K HN 0.382 nan 8.250 nan 0.000 0.469 173 V N 4.552 124.424 119.914 -0.070 0.000 2.406 173 V HA 0.433 4.553 4.120 0.001 0.000 0.272 173 V C 0.318 176.326 176.094 -0.144 0.000 1.043 173 V CA -0.339 61.897 62.300 -0.107 0.000 0.915 173 V CB 0.579 32.431 31.823 0.050 0.000 0.988 173 V HN 0.963 nan 8.190 nan 0.000 0.466 182 Y N -0.795 119.322 120.300 -0.306 0.000 2.581 182 Y HA 0.721 5.269 4.550 -0.004 0.000 0.345 182 Y C -1.326 174.506 175.900 -0.113 0.000 1.036 182 Y CA -1.378 56.617 58.100 -0.175 0.000 1.042 182 Y CB 1.286 39.671 38.460 -0.125 0.000 1.289 182 Y HN 0.015 nan 8.280 nan 0.000 0.471 183 V N 3.193 123.110 119.914 0.005 0.000 2.320 183 V HA 0.104 4.225 4.120 0.001 0.000 0.265 183 V C -0.255 175.906 176.094 0.110 0.000 1.048 183 V CA -0.460 61.819 62.300 -0.035 0.000 0.865 183 V CB 0.333 32.157 31.823 0.002 0.000 1.043 183 V HN 0.806 nan 8.190 nan 0.000 0.474 184 D N 4.646 125.068 120.400 0.037 0.000 2.479 184 D HA 0.217 4.858 4.640 0.001 0.000 0.257 184 D C 1.224 177.595 176.300 0.119 0.000 1.230 184 D CA 1.761 55.895 54.000 0.224 0.000 0.912 184 D CB 0.464 41.342 40.800 0.130 0.000 1.130 184 D HN 0.957 nan 8.370 nan 0.000 0.515 185 G N 3.136 112.006 108.800 0.116 0.000 2.131 185 G HA2 -0.251 3.710 3.960 0.001 0.000 0.223 185 G HA3 -0.251 3.710 3.960 0.001 0.000 0.223 185 G C 0.175 175.099 174.900 0.039 0.000 0.990 185 G CA 0.085 45.219 45.100 0.058 0.000 0.671 185 G HN 0.599 nan 8.290 nan 0.000 0.521 186 L N 2.926 124.178 121.223 0.048 0.000 2.361 186 L HA 0.624 4.965 4.340 0.001 0.000 0.278 186 L C 1.112 177.989 176.870 0.012 0.000 1.113 186 L CA -0.030 54.825 54.840 0.027 0.000 0.849 186 L CB 0.595 42.672 42.059 0.031 0.000 1.155 186 L HN 0.645 nan 8.230 nan 0.000 0.452 187 S N 4.512 120.215 115.700 0.004 0.000 2.549 187 S HA 0.215 4.685 4.470 0.001 0.000 0.286 187 S C -0.070 174.520 174.600 -0.017 0.000 1.314 187 S CA -0.521 57.677 58.200 -0.004 0.000 1.062 187 S CB 0.451 63.651 63.200 -0.001 0.000 0.865 187 S HN 0.684 nan 8.310 nan 0.000 0.498 188 K N 3.103 123.489 120.400 -0.023 0.000 2.604 188 K HA 0.418 4.739 4.320 0.001 0.000 0.247 188 K C -1.524 175.056 176.600 -0.032 0.000 0.956 188 K CA -0.454 55.809 56.287 -0.039 0.000 0.896 188 K CB 0.594 33.070 32.500 -0.040 0.000 1.131 188 K HN 0.747 nan 8.250 nan 0.000 0.440 189 L N 3.252 124.453 121.223 -0.037 0.000 2.296 189 L HA 0.530 4.871 4.340 0.001 0.000 0.286 189 L C 0.221 177.086 176.870 -0.008 0.000 1.023 189 L CA -1.069 53.760 54.840 -0.018 0.000 0.812 189 L CB 1.779 43.831 42.059 -0.013 0.000 1.223 189 L HN 0.645 nan 8.230 nan 0.000 0.421 190 A N 3.779 126.603 122.820 0.007 0.000 2.492 190 A HA 0.497 4.818 4.320 0.001 0.000 0.254 190 A C -0.049 177.566 177.584 0.052 0.000 1.091 190 A CA -0.281 51.774 52.037 0.031 0.000 0.768 190 A CB 0.193 19.212 19.000 0.032 0.000 1.028 190 A HN 0.575 nan 8.150 nan 0.000 0.498 191 V N 0.818 120.795 119.914 0.104 0.000 2.769 191 V HA 0.842 4.962 4.120 0.001 0.000 0.312 191 V C 0.402 176.644 176.094 0.246 0.000 1.061 191 V CA 0.178 62.561 62.300 0.139 0.000 0.931 191 V CB 1.473 33.399 31.823 0.171 0.000 1.010 191 V HN 1.106 nan 8.190 nan 0.000 0.433 192 T N -1.373 113.242 114.554 0.101 0.000 3.043 192 T HA 0.428 4.779 4.350 0.001 0.000 0.272 192 T C 0.525 175.117 174.700 -0.180 0.000 0.990 192 T CA 0.477 62.651 62.100 0.123 0.000 0.897 192 T CB -0.283 68.627 68.868 0.071 0.000 1.111 192 T HN 1.529 nan 8.240 nan 0.000 0.529 193 S N -0.574 114.712 115.700 -0.689 0.000 2.625 193 S HA 0.503 4.974 4.470 0.001 0.000 0.271 193 S C 0.179 173.972 174.600 -1.344 0.000 1.161 193 S CA -0.856 56.743 58.200 -1.002 0.000 0.820 193 S CB 1.048 64.018 63.200 -0.383 0.000 1.137 193 S HN 0.054 nan 8.310 nan 0.000 0.470 194 Y N 1.611 121.329 120.300 -0.971 0.000 2.224 194 Y HA -0.013 4.540 4.550 0.005 0.000 0.289 194 Y C 2.694 178.445 175.900 -0.248 0.000 1.146 194 Y CA 2.884 60.721 58.100 -0.437 0.000 1.182 194 Y CB -0.927 37.436 38.460 -0.162 0.000 0.983 194 Y HN 0.913 nan 8.280 nan 0.000 0.524 195 K N 0.219 120.517 120.400 -0.169 0.000 2.063 195 K HA -0.205 4.116 4.320 0.001 0.000 0.208 195 K C 1.732 178.202 176.600 -0.216 0.000 1.048 195 K CA 2.049 58.247 56.287 -0.148 0.000 0.928 195 K CB -1.303 31.157 32.500 -0.067 0.000 0.713 195 K HN 0.487 nan 8.250 nan 0.000 0.442 196 D N 0.130 120.393 120.400 -0.229 0.000 2.092 196 D HA -0.107 4.534 4.640 0.001 0.000 0.193 196 D C 1.761 177.974 176.300 -0.144 0.000 0.994 196 D CA 1.322 55.225 54.000 -0.161 0.000 0.828 196 D CB -0.236 40.475 40.800 -0.148 0.000 0.963 196 D HN 0.442 nan 8.370 nan 0.000 0.450 197 I N 0.556 121.015 120.570 -0.185 0.000 2.614 197 I HA -0.194 3.977 4.170 0.001 0.000 0.258 197 I C 2.084 178.092 176.117 -0.182 0.000 1.189 197 I CA 1.000 62.255 61.300 -0.074 0.000 1.462 197 I CB 0.095 38.152 38.000 0.095 0.000 1.092 197 I HN 0.025 nan 8.210 nan 0.000 0.442 198 E N -0.017 119.954 120.200 -0.381 0.000 2.107 198 E HA -0.167 4.184 4.350 0.001 0.000 0.191 198 E C 2.132 178.644 176.600 -0.146 0.000 0.982 198 E CA 1.065 57.249 56.400 -0.359 0.000 0.809 198 E CB 0.146 29.580 29.700 -0.444 0.000 0.756 198 E HN 0.387 nan 8.360 nan 0.000 0.459 199 S N 0.550 116.187 115.700 -0.105 0.000 2.419 199 S HA -0.078 4.393 4.470 0.001 0.000 0.233 199 S C 1.818 176.420 174.600 0.005 0.000 1.016 199 S CA 0.672 58.847 58.200 -0.042 0.000 0.974 199 S CB -0.036 63.141 63.200 -0.038 0.000 0.786 199 S HN 0.277 nan 8.310 nan 0.000 0.492 200 L N 0.180 121.417 121.223 0.023 0.000 2.202 200 L HA 0.084 4.424 4.340 0.001 0.000 0.205 200 L C 2.394 179.378 176.870 0.191 0.000 1.083 200 L CA 0.572 55.472 54.840 0.101 0.000 0.790 200 L CB -0.499 41.615 42.059 0.092 0.000 0.942 200 L HN 0.297 nan 8.230 nan 0.000 0.452 201 M N -0.386 119.286 119.600 0.120 0.000 2.065 201 M HA -0.250 4.231 4.480 0.001 0.000 0.259 201 M C 2.659 179.026 176.300 0.111 0.000 1.069 201 M CA 2.141 57.473 55.300 0.055 0.000 1.110 201 M CB -0.528 31.979 32.600 -0.154 0.000 1.328 201 M HN 0.236 nan 8.290 nan 0.000 0.405 202 S N 0.124 115.851 115.700 0.044 0.000 2.353 202 S HA -0.248 4.222 4.470 0.001 0.000 0.222 202 S C 1.839 176.483 174.600 0.073 0.000 1.035 202 S CA 2.071 60.296 58.200 0.042 0.000 1.025 202 S CB -0.381 62.825 63.200 0.009 0.000 0.902 202 S HN 0.544 nan 8.310 nan 0.000 0.440 203 E N -0.057 120.190 120.200 0.079 0.000 2.058 203 E HA -0.123 4.228 4.350 0.001 0.000 0.194 203 E C 2.139 178.796 176.600 0.096 0.000 0.997 203 E CA 1.391 57.835 56.400 0.074 0.000 0.801 203 E CB -0.886 28.853 29.700 0.065 0.000 0.746 203 E HN 0.615 nan 8.360 nan 0.000 0.450 204 G N 0.785 109.702 108.800 0.195 0.000 2.418 204 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 204 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 204 G C 1.504 176.441 174.900 0.060 0.000 1.158 204 G CA 0.760 45.958 45.100 0.162 0.000 0.771 204 G HN 0.219 nan 8.290 nan 0.000 0.545 205 N N 0.938 119.751 118.700 0.188 0.000 2.223 205 N HA -0.093 4.648 4.740 0.001 0.000 0.185 205 N C 2.469 178.002 175.510 0.038 0.000 1.016 205 N CA 1.701 54.818 53.050 0.112 0.000 0.863 205 N CB -0.295 38.266 38.487 0.123 0.000 0.983 205 N HN 0.513 nan 8.380 nan 0.000 0.429 206 K N 0.946 121.367 120.400 0.035 0.000 2.001 206 K HA 0.081 4.402 4.320 0.001 0.000 0.208 206 K C 2.263 178.860 176.600 -0.005 0.000 1.048 206 K CA 1.708 58.003 56.287 0.014 0.000 0.932 206 K CB -1.528 30.982 32.500 0.016 0.000 0.715 206 K HN 0.387 nan 8.250 nan 0.000 0.437 207 S N 0.593 116.285 115.700 -0.013 0.000 2.584 207 S HA 0.012 4.482 4.470 0.001 0.000 0.240 207 S C 1.405 175.971 174.600 -0.057 0.000 0.975 207 S CA 0.862 59.042 58.200 -0.033 0.000 0.949 207 S CB -0.380 62.797 63.200 -0.038 0.000 0.761 207 S HN 0.581 nan 8.310 nan 0.000 0.536 220 S N 1.211 116.893 115.700 -0.029 0.000 2.603 220 S HA 0.346 4.817 4.470 0.001 0.000 0.220 220 S C 1.450 176.019 174.600 -0.053 0.000 0.967 220 S CA 0.618 58.798 58.200 -0.034 0.000 0.920 220 S CB -0.175 63.006 63.200 -0.032 0.000 0.773 220 S HN 1.027 nan 8.310 nan 0.000 0.529 221 R N 0.773 121.234 120.500 -0.065 0.000 2.596 221 R HA 0.596 4.937 4.340 0.001 0.000 0.369 221 R C 0.492 176.703 176.300 -0.148 0.000 1.042 221 R CA 0.196 56.241 56.100 -0.091 0.000 1.120 221 R CB -0.572 29.686 30.300 -0.070 0.000 1.353 221 R HN 0.690 nan 8.270 nan 0.000 0.564 222 S N -0.695 114.913 115.700 -0.154 0.000 2.627 222 S HA 0.642 5.113 4.470 0.001 0.000 0.283 222 S C -1.005 173.483 174.600 -0.187 0.000 1.127 222 S CA -0.867 57.194 58.200 -0.232 0.000 0.863 222 S CB 1.194 64.322 63.200 -0.121 0.000 1.121 222 S HN 0.383 nan 8.310 nan 0.000 0.479 223 H N 0.713 119.808 119.070 0.042 0.000 2.527 223 H HA 0.695 5.252 4.556 0.001 0.000 0.321 223 H C 0.003 175.378 175.328 0.077 0.000 1.087 223 H CA -0.291 55.803 56.048 0.076 0.000 1.337 223 H CB 1.250 31.080 29.762 0.114 0.000 1.440 223 H HN 0.914 nan 8.280 nan 0.000 0.490 224 A N 3.346 126.299 122.820 0.222 0.000 2.288 224 A HA 0.491 4.812 4.320 0.001 0.000 0.320 224 A C -0.358 177.401 177.584 0.293 0.000 1.217 224 A CA -0.654 51.501 52.037 0.198 0.000 0.840 224 A CB 0.620 19.724 19.000 0.173 0.000 1.179 224 A HN 0.452 nan 8.150 nan 0.000 0.504 225 V N 3.420 123.517 119.914 0.305 0.000 2.326 225 V HA 0.275 4.396 4.120 0.001 0.000 0.281 225 V C -0.857 175.467 176.094 0.384 0.000 1.015 225 V CA -0.226 62.244 62.300 0.282 0.000 0.823 225 V CB 0.748 32.678 31.823 0.179 0.000 1.009 225 V HN 0.783 nan 8.190 nan 0.000 0.436 226 F N 5.656 125.684 119.950 0.131 0.000 2.390 226 F HA 0.486 5.015 4.527 0.003 0.000 0.361 226 F C 0.326 176.086 175.800 -0.068 0.000 1.124 226 F CA -0.178 57.767 58.000 -0.093 0.000 1.149 226 F CB 0.560 39.332 39.000 -0.380 0.000 1.160 226 F HN 0.360 nan 8.300 nan 0.000 0.501 227 K N 7.610 127.809 120.400 -0.336 0.000 2.274 227 K HA 0.582 4.903 4.320 0.001 0.000 0.262 227 K C -1.386 175.036 176.600 -0.297 0.000 0.961 227 K CA -0.589 55.575 56.287 -0.205 0.000 0.833 227 K CB 1.082 33.510 32.500 -0.121 0.000 1.102 227 K HN 0.695 nan 8.250 nan 0.000 0.436 228 I N 2.873 123.354 120.570 -0.148 0.000 2.433 228 I HA 0.218 4.389 4.170 0.001 0.000 0.292 228 I C -0.453 175.598 176.117 -0.110 0.000 1.001 228 I CA -0.703 60.519 61.300 -0.130 0.000 1.119 228 I CB 2.302 40.270 38.000 -0.053 0.000 1.289 228 I HN 0.516 nan 8.210 nan 0.000 0.438 229 T N 6.977 121.463 114.554 -0.112 0.000 2.758 229 T HA 0.479 4.830 4.350 0.001 0.000 0.285 229 T C -0.648 173.984 174.700 -0.112 0.000 0.981 229 T CA -0.336 61.704 62.100 -0.100 0.000 0.965 229 T CB 1.184 70.002 68.868 -0.082 0.000 0.927 229 T HN 0.231 nan 8.240 nan 0.000 0.448 230 L N 4.284 125.425 121.223 -0.136 0.000 2.294 230 L HA 0.569 4.910 4.340 0.001 0.000 0.283 230 L C -0.399 176.418 176.870 -0.088 0.000 1.015 230 L CA 0.035 54.779 54.840 -0.160 0.000 0.831 230 L CB 1.166 43.030 42.059 -0.324 0.000 1.217 230 L HN 0.552 nan 8.230 nan 0.000 0.420 231 T N 4.163 118.704 114.554 -0.022 0.000 2.779 231 T HA 0.322 4.673 4.350 0.001 0.000 0.280 231 T C -0.961 173.762 174.700 0.037 0.000 0.987 231 T CA -0.158 61.935 62.100 -0.011 0.000 0.966 231 T CB 0.426 69.276 68.868 -0.031 0.000 0.933 231 T HN 0.580 nan 8.240 nan 0.000 0.442 232 H N 2.307 121.274 119.070 -0.172 0.000 2.762 232 H HA 0.414 4.970 4.556 0.001 0.000 0.310 232 H C -0.898 174.194 175.328 -0.394 0.000 1.004 232 H CA -0.650 55.155 56.048 -0.405 0.000 1.267 232 H CB 0.656 30.236 29.762 -0.302 0.000 1.437 232 H HN 0.494 nan 8.280 nan 0.000 0.498 233 T N 6.724 121.045 114.554 -0.388 0.000 2.794 233 T HA 0.327 4.678 4.350 0.001 0.000 0.280 233 T C -0.005 174.237 174.700 -0.765 0.000 0.987 233 T CA -0.683 61.088 62.100 -0.549 0.000 0.993 233 T CB 1.075 69.646 68.868 -0.494 0.000 0.939 233 T HN 0.420 nan 8.240 nan 0.000 0.449 234 L N 3.248 124.034 121.223 -0.727 0.000 2.317 234 L HA 0.595 4.935 4.340 0.001 0.000 0.281 234 L C -0.938 175.568 176.870 -0.605 0.000 1.024 234 L CA -1.130 53.359 54.840 -0.584 0.000 0.810 234 L CB 0.981 42.810 42.059 -0.384 0.000 1.240 234 L HN 0.635 nan 8.230 nan 0.000 0.427 235 Y N -0.181 120.069 120.300 -0.083 0.000 2.446 235 Y HA 0.324 4.874 4.550 0.000 0.000 0.338 235 Y C 0.213 176.087 175.900 -0.045 0.000 1.055 235 Y CA -1.110 56.956 58.100 -0.057 0.000 1.101 235 Y CB 1.428 39.863 38.460 -0.042 0.000 1.221 235 Y HN 0.637 nan 8.280 nan 0.000 0.460 236 D N -0.437 120.041 120.400 0.131 0.000 2.478 236 D HA 0.024 4.665 4.640 0.001 0.000 0.274 236 D C 0.928 177.264 176.300 0.060 0.000 1.234 236 D CA -0.551 53.486 54.000 0.062 0.000 1.069 236 D CB 0.271 41.091 40.800 0.034 0.000 1.113 236 D HN 0.344 nan 8.370 nan 0.000 0.571 237 V N -0.911 119.022 119.914 0.032 0.000 2.759 237 V HA -0.125 3.996 4.120 0.001 0.000 0.256 237 V C 1.617 177.718 176.094 0.012 0.000 1.080 237 V CA 2.325 64.637 62.300 0.021 0.000 1.101 237 V CB -0.792 31.038 31.823 0.012 0.000 0.698 237 V HN 0.628 nan 8.190 nan 0.000 0.477 238 K N -1.588 118.821 120.400 0.014 0.000 2.498 238 K HA 0.368 4.689 4.320 0.001 0.000 0.207 238 K C 0.645 177.241 176.600 -0.007 0.000 1.033 238 K CA 0.586 56.874 56.287 0.001 0.000 1.138 238 K CB -0.388 32.114 32.500 0.002 0.000 0.860 238 K HN 0.650 nan 8.250 nan 0.000 0.490 239 S N -1.203 114.495 115.700 -0.003 0.000 3.380 239 S HA -0.151 4.320 4.470 0.001 0.000 0.300 239 S C 0.846 175.455 174.600 0.015 0.000 1.255 239 S CA 0.769 58.937 58.200 -0.052 0.000 0.963 239 S CB -1.954 61.161 63.200 -0.141 0.000 1.106 239 S HN 1.143 nan 8.310 nan 0.000 0.629 240 G N 0.476 109.323 108.800 0.078 0.000 2.562 240 G HA2 0.521 4.481 3.960 0.001 0.000 0.275 240 G HA3 0.521 4.481 3.960 0.001 0.000 0.275 240 G C -0.198 174.817 174.900 0.193 0.000 1.196 240 G CA -0.266 44.898 45.100 0.106 0.000 0.908 240 G HN 0.278 nan 8.290 nan 0.000 0.524 241 T N 0.051 114.685 114.554 0.132 0.000 2.794 241 T HA 0.351 4.702 4.350 0.001 0.000 0.296 241 T C 1.377 176.053 174.700 -0.041 0.000 0.949 241 T CA 0.285 62.401 62.100 0.027 0.000 1.101 241 T CB 1.293 70.146 68.868 -0.025 0.000 0.905 241 T HN 0.667 nan 8.240 nan 0.000 0.516 242 S N 1.548 117.188 115.700 -0.099 0.000 2.604 242 S HA 0.493 4.963 4.470 0.001 0.000 0.235 242 S C 0.702 175.225 174.600 -0.128 0.000 1.043 242 S CA -0.150 57.999 58.200 -0.086 0.000 0.997 242 S CB 0.682 63.848 63.200 -0.058 0.000 0.956 242 S HN 0.902 nan 8.310 nan 0.000 0.535 243 G N 0.343 109.023 108.800 -0.199 0.000 2.732 243 G HA2 0.551 4.512 3.960 0.001 0.000 0.296 243 G HA3 0.551 4.512 3.960 0.001 0.000 0.296 243 G C -2.064 172.661 174.900 -0.291 0.000 1.448 243 G CA -0.567 44.400 45.100 -0.221 0.000 0.911 243 G HN 0.283 nan 8.290 nan 0.000 0.528 244 E N 0.629 120.681 120.200 -0.246 0.000 2.397 244 E HA 0.450 4.801 4.350 0.001 0.000 0.293 244 E C -1.352 175.133 176.600 -0.193 0.000 0.930 244 E CA -0.713 55.539 56.400 -0.247 0.000 0.793 244 E CB 1.503 31.086 29.700 -0.195 0.000 1.259 244 E HN 0.356 nan 8.360 nan 0.000 0.406 245 K N 2.503 122.791 120.400 -0.186 0.000 2.270 245 K HA 0.590 4.911 4.320 0.001 0.000 0.255 245 K C -1.194 175.343 176.600 -0.104 0.000 0.936 245 K CA -0.986 55.217 56.287 -0.141 0.000 0.809 245 K CB 2.361 34.790 32.500 -0.119 0.000 1.131 245 K HN 0.250 nan 8.250 nan 0.000 0.427 246 V N 1.432 121.276 119.914 -0.116 0.000 2.487 246 V HA 0.557 4.677 4.120 0.001 0.000 0.298 246 V C 0.068 176.098 176.094 -0.107 0.000 1.028 246 V CA -0.886 61.356 62.300 -0.097 0.000 0.860 246 V CB 1.711 33.484 31.823 -0.083 0.000 0.991 246 V HN 0.935 nan 8.190 nan 0.000 0.427 247 G N 3.536 112.272 108.800 -0.108 0.000 2.544 247 G HA2 0.659 4.619 3.960 0.001 0.000 0.313 247 G HA3 0.659 4.619 3.960 0.001 0.000 0.313 247 G C -0.948 173.900 174.900 -0.087 0.000 1.316 247 G CA -0.695 44.348 45.100 -0.095 0.000 0.944 247 G HN 0.600 nan 8.290 nan 0.000 0.489 248 K N 1.581 121.950 120.400 -0.052 0.000 2.182 248 K HA 0.600 4.920 4.320 0.001 0.000 0.262 248 K C -0.808 175.769 176.600 -0.037 0.000 0.957 248 K CA -0.562 55.694 56.287 -0.052 0.000 0.842 248 K CB 2.418 34.892 32.500 -0.044 0.000 1.099 248 K HN 0.277 nan 8.250 nan 0.000 0.438 249 L N 1.690 122.887 121.223 -0.044 0.000 2.376 249 L HA 0.349 4.690 4.340 0.001 0.000 0.275 249 L C -0.712 176.143 176.870 -0.025 0.000 0.987 249 L CA -0.622 54.202 54.840 -0.026 0.000 0.828 249 L CB 2.142 44.196 42.059 -0.009 0.000 1.249 249 L HN 0.539 nan 8.230 nan 0.000 0.409 250 S N 4.725 120.397 115.700 -0.047 0.000 2.594 250 S HA 0.607 5.078 4.470 0.001 0.000 0.322 250 S C -0.422 174.115 174.600 -0.105 0.000 1.085 250 S CA -0.490 57.675 58.200 -0.058 0.000 1.116 250 S CB 0.696 63.851 63.200 -0.075 0.000 0.979 250 S HN 0.355 nan 8.310 nan 0.000 0.465 251 L N 3.648 124.868 121.223 -0.005 0.000 2.280 251 L HA 0.638 4.978 4.340 0.001 0.000 0.287 251 L C -0.738 176.143 176.870 0.017 0.000 1.023 251 L CA -0.791 54.034 54.840 -0.025 0.000 0.819 251 L CB 1.249 43.324 42.059 0.027 0.000 1.212 251 L HN 0.267 nan 8.230 nan 0.000 0.420 252 V N 1.749 121.631 119.914 -0.053 0.000 2.409 252 V HA 0.274 4.395 4.120 0.001 0.000 0.291 252 V C -0.593 175.587 176.094 0.143 0.000 1.020 252 V CA -0.489 61.846 62.300 0.060 0.000 0.848 252 V CB 2.019 33.856 31.823 0.024 0.000 0.990 252 V HN 0.616 nan 8.190 nan 0.000 0.430 253 D N 5.156 125.664 120.400 0.179 0.000 2.467 253 D HA 0.373 5.014 4.640 0.001 0.000 0.220 253 D C -0.128 176.294 176.300 0.202 0.000 1.103 253 D CA -0.168 53.932 54.000 0.165 0.000 0.886 253 D CB 0.775 41.662 40.800 0.144 0.000 1.025 253 D HN 0.380 nan 8.370 nan 0.000 0.514 254 L N 1.909 123.255 121.223 0.204 0.000 2.452 254 L HA 0.355 4.696 4.340 0.001 0.000 0.267 254 L C 1.196 178.205 176.870 0.231 0.000 1.188 254 L CA -0.808 54.193 54.840 0.268 0.000 0.821 254 L CB 0.655 42.797 42.059 0.138 0.000 1.102 254 L HN 0.374 nan 8.230 nan 0.000 0.470 255 A N 1.681 124.738 122.820 0.396 0.000 2.520 255 A HA 0.355 4.676 4.320 0.001 0.000 0.235 255 A C 0.726 178.284 177.584 -0.042 0.000 1.065 255 A CA 0.162 52.234 52.037 0.057 0.000 0.764 255 A CB -0.143 18.779 19.000 -0.129 0.000 1.002 255 A HN 0.834 nan 8.150 nan 0.000 0.502 256 G N 0.335 109.082 108.800 -0.088 0.000 2.391 256 G HA2 0.325 4.285 3.960 0.001 0.000 0.234 256 G HA3 0.325 4.285 3.960 0.001 0.000 0.234 256 G C 0.970 175.753 174.900 -0.195 0.000 1.284 256 G CA 0.357 45.367 45.100 -0.149 0.000 0.873 256 G HN 1.524 nan 8.290 nan 0.000 0.549 257 S N 0.262 115.780 115.700 -0.303 0.000 2.556 257 S HA 0.069 4.540 4.470 0.001 0.000 0.216 257 S C 0.844 175.355 174.600 -0.149 0.000 0.970 257 S CA 0.057 58.072 58.200 -0.309 0.000 0.912 257 S CB -0.016 62.807 63.200 -0.629 0.000 0.790 257 S HN 0.796 nan 8.310 nan 0.000 0.504 258 E N 1.841 121.972 120.200 -0.114 0.000 2.398 258 E HA 0.261 4.611 4.350 0.001 0.000 0.263 258 E C 0.093 176.672 176.600 -0.034 0.000 1.046 258 E CA -0.334 56.029 56.400 -0.060 0.000 0.908 258 E CB 0.193 29.863 29.700 -0.050 0.000 0.963 258 E HN 0.397 nan 8.360 nan 0.000 0.431 259 R N 1.730 122.222 120.500 -0.012 0.000 2.389 259 R HA 0.501 4.842 4.340 0.001 0.000 0.295 259 R C 0.489 176.787 176.300 -0.003 0.000 1.075 259 R CA 0.070 56.170 56.100 -0.001 0.000 1.005 259 R CB -0.025 30.283 30.300 0.014 0.000 0.987 259 R HN 0.807 nan 8.270 nan 0.000 0.452 260 A N 2.008 124.826 122.820 -0.004 0.000 2.407 260 A HA 0.531 4.852 4.320 0.001 0.000 0.248 260 A C 0.816 178.401 177.584 0.002 0.000 1.082 260 A CA 0.493 52.527 52.037 -0.004 0.000 0.785 260 A CB 0.138 19.135 19.000 -0.006 0.000 1.020 260 A HN 1.383 nan 8.150 nan 0.000 0.489 261 T N -1.019 113.536 114.554 0.001 0.000 2.824 261 T HA 0.718 5.069 4.350 0.001 0.000 0.280 261 T C -0.164 174.538 174.700 0.003 0.000 0.995 261 T CA -0.132 61.971 62.100 0.005 0.000 1.009 261 T CB 1.236 70.107 68.868 0.006 0.000 0.955 261 T HN 1.059 nan 8.240 nan 0.000 0.452 262 K N 1.178 121.581 120.400 0.004 0.000 2.258 262 K HA 0.568 4.888 4.320 0.001 0.000 0.284 262 K C 1.008 177.609 176.600 0.003 0.000 1.051 262 K CA -0.219 56.069 56.287 0.003 0.000 0.923 262 K CB 0.212 32.715 32.500 0.004 0.000 1.046 262 K HN 1.098 nan 8.250 nan 0.000 0.474 263 T N -1.592 112.963 114.554 0.001 0.000 3.144 263 T HA 0.480 4.830 4.350 0.001 0.000 0.290 263 T C 0.922 175.622 174.700 0.001 0.000 0.966 263 T CA 0.804 62.905 62.100 0.001 0.000 0.907 263 T CB -0.656 68.212 68.868 0.000 0.000 1.152 263 T HN 2.290 nan 8.240 nan 0.000 0.532 272 E N 0.878 121.071 120.200 -0.012 0.000 2.049 272 E HA -0.047 4.304 4.350 0.001 0.000 0.198 272 E C 2.616 179.205 176.600 -0.018 0.000 1.007 272 E CA 2.562 58.950 56.400 -0.020 0.000 0.809 272 E CB -1.513 28.171 29.700 -0.027 0.000 0.749 272 E HN 1.102 nan 8.360 nan 0.000 0.450 273 G N 0.228 109.019 108.800 -0.014 0.000 2.440 273 G HA2 -0.090 3.871 3.960 0.001 0.000 0.218 273 G HA3 -0.090 3.871 3.960 0.001 0.000 0.218 273 G C 2.230 177.132 174.900 0.002 0.000 1.154 273 G CA 2.483 47.577 45.100 -0.011 0.000 0.767 273 G HN 0.923 nan 8.290 nan 0.000 0.552 274 S N 1.560 117.264 115.700 0.006 0.000 2.368 274 S HA -0.118 4.353 4.470 0.001 0.000 0.224 274 S C 2.132 176.744 174.600 0.020 0.000 1.029 274 S CA 1.698 59.907 58.200 0.015 0.000 0.988 274 S CB -0.382 62.826 63.200 0.012 0.000 0.838 274 S HN 0.365 nan 8.310 nan 0.000 0.462 275 N N 1.414 120.122 118.700 0.013 0.000 2.188 275 N HA -0.011 4.730 4.740 0.001 0.000 0.184 275 N C 1.601 177.130 175.510 0.031 0.000 1.018 275 N CA 1.103 54.164 53.050 0.019 0.000 0.858 275 N CB -0.365 38.125 38.487 0.005 0.000 0.989 275 N HN 0.565 nan 8.380 nan 0.000 0.426 276 I N 1.249 121.829 120.570 0.016 0.000 2.315 276 I HA -0.182 3.988 4.170 0.001 0.000 0.248 276 I C 2.311 178.472 176.117 0.073 0.000 1.117 276 I CA 0.665 61.985 61.300 0.033 0.000 1.404 276 I CB -0.248 37.744 38.000 -0.013 0.000 1.071 276 I HN 0.218 nan 8.210 nan 0.000 0.419 277 N N 1.510 120.242 118.700 0.053 0.000 2.142 277 N HA -0.235 4.506 4.740 0.001 0.000 0.186 277 N C 2.132 177.694 175.510 0.086 0.000 1.023 277 N CA 2.007 55.098 53.050 0.068 0.000 0.852 277 N CB 0.101 38.619 38.487 0.052 0.000 0.998 277 N HN 0.283 nan 8.380 nan 0.000 0.424 278 K N 0.935 121.378 120.400 0.073 0.000 2.032 278 K HA -0.092 4.228 4.320 0.001 0.000 0.209 278 K C 2.258 178.913 176.600 0.092 0.000 1.048 278 K CA 1.782 58.112 56.287 0.072 0.000 0.927 278 K CB -1.455 31.078 32.500 0.055 0.000 0.712 278 K HN 0.281 nan 8.250 nan 0.000 0.441 279 S N 0.258 116.029 115.700 0.118 0.000 2.353 279 S HA -0.087 4.383 4.470 0.001 0.000 0.222 279 S C 2.093 176.774 174.600 0.135 0.000 1.035 279 S CA 1.521 59.814 58.200 0.155 0.000 1.025 279 S CB -0.349 63.022 63.200 0.285 0.000 0.902 279 S HN 0.480 nan 8.310 nan 0.000 0.440 280 L N 0.569 121.889 121.223 0.161 0.000 2.093 280 L HA -0.087 4.254 4.340 0.001 0.000 0.208 280 L C 2.735 179.757 176.870 0.254 0.000 1.085 280 L CA 1.535 56.487 54.840 0.187 0.000 0.755 280 L CB -1.145 41.021 42.059 0.180 0.000 0.904 280 L HN 0.353 nan 8.230 nan 0.000 0.435 281 T N -1.161 113.511 114.554 0.196 0.000 2.746 281 T HA -0.174 4.177 4.350 0.001 0.000 0.267 281 T C 1.905 176.652 174.700 0.078 0.000 1.039 281 T CA 1.916 64.113 62.100 0.161 0.000 1.142 281 T CB -0.278 68.654 68.868 0.108 0.000 0.866 281 T HN 0.340 nan 8.240 nan 0.000 0.444 282 T N 2.373 116.963 114.554 0.061 0.000 2.746 282 T HA -0.027 4.324 4.350 0.001 0.000 0.267 282 T C 1.899 176.586 174.700 -0.022 0.000 1.039 282 T CA 0.838 62.948 62.100 0.016 0.000 1.142 282 T CB -0.484 68.402 68.868 0.030 0.000 0.866 282 T HN 0.137 nan 8.240 nan 0.000 0.444 283 L N 1.529 122.748 121.223 -0.007 0.000 2.079 283 L HA 0.055 4.396 4.340 0.001 0.000 0.210 283 L C 2.486 179.282 176.870 -0.124 0.000 1.081 283 L CA 1.984 56.772 54.840 -0.087 0.000 0.752 283 L CB -1.159 40.820 42.059 -0.133 0.000 0.896 283 L HN 0.279 nan 8.230 nan 0.000 0.433 284 G N -0.356 108.402 108.800 -0.070 0.000 2.446 284 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 284 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 284 G C 1.584 176.340 174.900 -0.240 0.000 1.168 284 G CA 1.172 46.094 45.100 -0.297 0.000 0.771 284 G HN 0.449 nan 8.290 nan 0.000 0.551 285 L N 0.110 121.244 121.223 -0.149 0.000 2.093 285 L HA -0.068 4.273 4.340 0.001 0.000 0.208 285 L C 2.996 179.772 176.870 -0.157 0.000 1.085 285 L CA 0.322 55.084 54.840 -0.129 0.000 0.755 285 L CB -0.483 41.528 42.059 -0.080 0.000 0.904 285 L HN 0.095 nan 8.230 nan 0.000 0.435 286 V N 0.314 120.122 119.914 -0.176 0.000 2.261 286 V HA -0.296 3.825 4.120 0.001 0.000 0.246 286 V C 2.339 178.338 176.094 -0.159 0.000 1.047 286 V CA 1.925 64.093 62.300 -0.221 0.000 1.015 286 V CB -0.292 31.410 31.823 -0.202 0.000 0.642 286 V HN 0.299 nan 8.190 nan 0.000 0.446 287 I N 0.621 121.104 120.570 -0.144 0.000 2.208 287 I HA -0.244 3.926 4.170 0.001 0.000 0.245 287 I C 2.878 178.933 176.117 -0.105 0.000 1.097 287 I CA 1.743 62.979 61.300 -0.108 0.000 1.363 287 I CB -0.890 37.026 38.000 -0.141 0.000 1.051 287 I HN 0.452 nan 8.210 nan 0.000 0.413 288 S N 1.227 116.842 115.700 -0.143 0.000 2.353 288 S HA -0.189 4.282 4.470 0.001 0.000 0.222 288 S C 2.317 176.865 174.600 -0.086 0.000 1.035 288 S CA 1.993 60.121 58.200 -0.119 0.000 1.025 288 S CB -0.653 62.464 63.200 -0.139 0.000 0.902 288 S HN 0.431 nan 8.310 nan 0.000 0.440 289 A N 0.892 123.654 122.820 -0.096 0.000 1.902 289 A HA 0.073 4.394 4.320 0.001 0.000 0.217 289 A C 2.268 179.815 177.584 -0.062 0.000 1.181 289 A CA 1.520 53.508 52.037 -0.081 0.000 0.623 289 A CB -0.606 18.325 19.000 -0.116 0.000 0.818 289 A HN 0.559 nan 8.150 nan 0.000 0.443 290 L N -0.947 120.240 121.223 -0.060 0.000 2.056 290 L HA -0.157 4.184 4.340 0.001 0.000 0.207 290 L C 3.062 179.924 176.870 -0.012 0.000 1.078 290 L CA 1.000 55.828 54.840 -0.019 0.000 0.749 290 L CB -0.657 41.410 42.059 0.014 0.000 0.901 290 L HN 0.427 nan 8.230 nan 0.000 0.433 291 A N 0.401 123.207 122.820 -0.022 0.000 1.972 291 A HA -0.243 4.078 4.320 0.001 0.000 0.219 291 A C 2.104 179.676 177.584 -0.020 0.000 1.169 291 A CA 1.995 54.021 52.037 -0.018 0.000 0.635 291 A CB -1.221 17.762 19.000 -0.027 0.000 0.810 291 A HN 0.522 nan 8.150 nan 0.000 0.446 292 D N -0.638 119.746 120.400 -0.027 0.000 2.310 292 D HA 0.081 4.721 4.640 0.001 0.000 0.212 292 D C 1.352 177.643 176.300 -0.014 0.000 0.965 292 D CA 1.156 55.143 54.000 -0.022 0.000 0.879 292 D CB -0.253 40.532 40.800 -0.025 0.000 0.921 292 D HN 0.774 nan 8.370 nan 0.000 0.510 301 K N 1.026 121.456 120.400 0.050 0.000 2.508 301 K HA 0.081 4.402 4.320 0.001 0.000 0.273 301 K C -0.242 176.419 176.600 0.102 0.000 0.964 301 K CA 0.232 56.559 56.287 0.066 0.000 0.948 301 K CB -0.345 32.172 32.500 0.028 0.000 0.917 301 K HN 0.197 nan 8.250 nan 0.000 0.512 302 F N 1.606 121.539 119.950 -0.028 0.000 2.420 302 F HA 0.483 5.010 4.527 0.002 0.000 0.352 302 F C -0.251 175.498 175.800 -0.085 0.000 1.108 302 F CA -0.680 57.297 58.000 -0.038 0.000 1.162 302 F CB 1.210 40.189 39.000 -0.034 0.000 1.118 302 F HN 0.193 nan 8.300 nan 0.000 0.510 303 V N 8.043 127.451 119.914 -0.843 0.000 2.378 303 V HA 0.324 4.445 4.120 0.001 0.000 0.288 303 V C -2.145 173.233 176.094 -1.192 0.000 1.016 303 V CA -1.493 60.292 62.300 -0.858 0.000 0.840 303 V CB 1.444 32.822 31.823 -0.741 0.000 0.994 303 V HN 0.643 nan 8.190 nan 0.000 0.431 304 P HA 0.230 nan 4.420 nan 0.000 0.214 304 P C 0.363 177.494 177.300 -0.282 0.000 1.807 304 P CA -0.283 62.526 63.100 -0.485 0.000 0.921 304 P CB -0.220 31.403 31.700 -0.129 0.000 1.835 305 Y N 0.897 121.113 120.300 -0.140 0.000 2.139 305 Y HA -0.292 4.259 4.550 0.002 0.000 0.282 305 Y C 2.809 178.712 175.900 0.005 0.000 1.179 305 Y CA 2.204 60.310 58.100 0.011 0.000 1.161 305 Y CB -1.458 37.076 38.460 0.124 0.000 0.970 305 Y HN 0.122 nan 8.280 nan 0.000 0.511 306 R N 0.526 121.024 120.500 -0.003 0.000 2.307 306 R HA -0.016 4.324 4.340 0.001 0.000 0.199 306 R C 1.191 177.382 176.300 -0.182 0.000 1.000 306 R CA 1.463 57.363 56.100 -0.333 0.000 1.023 306 R CB -1.239 28.770 30.300 -0.485 0.000 0.908 306 R HN 0.322 nan 8.270 nan 0.000 0.473 307 D N 0.124 120.493 120.400 -0.051 0.000 2.363 307 D HA -0.000 4.641 4.640 0.001 0.000 0.220 307 D C 0.249 176.558 176.300 0.015 0.000 0.994 307 D CA 1.398 55.388 54.000 -0.017 0.000 0.890 307 D CB 0.340 41.146 40.800 0.010 0.000 0.906 307 D HN 0.587 nan 8.370 nan 0.000 0.530 308 S N -2.677 113.054 115.700 0.052 0.000 2.537 308 S HA 0.476 4.947 4.470 0.001 0.000 0.271 308 S C 1.122 175.831 174.600 0.181 0.000 1.148 308 S CA -0.409 57.852 58.200 0.102 0.000 0.868 308 S CB 1.289 64.554 63.200 0.109 0.000 1.115 308 S HN -0.143 nan 8.310 nan 0.000 0.461 309 V N 2.014 122.043 119.914 0.191 0.000 2.332 309 V HA -0.035 4.086 4.120 0.001 0.000 0.248 309 V C 2.371 178.618 176.094 0.254 0.000 1.055 309 V CA 2.637 65.086 62.300 0.249 0.000 1.038 309 V CB -1.002 30.934 31.823 0.188 0.000 0.651 309 V HN 0.885 nan 8.190 nan 0.000 0.450 310 L N 0.895 122.252 121.223 0.223 0.000 1.970 310 L HA -0.185 4.156 4.340 0.001 0.000 0.212 310 L C 2.908 179.911 176.870 0.222 0.000 1.071 310 L CA 3.377 58.341 54.840 0.206 0.000 0.751 310 L CB -0.960 41.189 42.059 0.149 0.000 0.889 310 L HN 0.662 nan 8.230 nan 0.000 0.432 311 T N -4.358 110.330 114.554 0.224 0.000 2.915 311 T HA -0.226 4.125 4.350 0.001 0.000 0.269 311 T C 1.645 176.582 174.700 0.394 0.000 1.071 311 T CA 1.017 63.282 62.100 0.275 0.000 1.132 311 T CB -0.907 68.083 68.868 0.204 0.000 0.878 311 T HN 0.554 nan 8.240 nan 0.000 0.479 312 W N 1.802 123.184 121.300 0.137 0.000 2.441 312 W HA 0.328 4.989 4.660 0.002 0.000 0.302 312 W C 1.837 178.382 176.519 0.044 0.000 1.191 312 W CA -0.176 57.226 57.345 0.095 0.000 1.327 312 W CB -0.633 28.871 29.460 0.074 0.000 1.128 312 W HN 0.179 nan 8.180 nan 0.000 0.522 313 L N 0.231 121.517 121.223 0.106 0.000 2.191 313 L HA -0.174 4.167 4.340 0.001 0.000 0.212 313 L C 1.783 178.635 176.870 -0.030 0.000 1.103 313 L CA 0.916 55.721 54.840 -0.058 0.000 0.769 313 L CB -0.682 41.386 42.059 0.016 0.000 0.908 313 L HN -0.029 nan 8.230 nan 0.000 0.438 314 L N -0.805 120.457 121.223 0.064 0.000 2.667 314 L HA 0.033 4.374 4.340 0.001 0.000 0.232 314 L C 2.118 179.008 176.870 0.033 0.000 1.138 314 L CA -0.056 54.828 54.840 0.074 0.000 0.921 314 L CB -0.168 41.999 42.059 0.180 0.000 1.180 314 L HN 0.186 nan 8.230 nan 0.000 0.487 315 K N 1.603 121.963 120.400 -0.066 0.000 2.089 315 K HA -0.252 4.069 4.320 0.001 0.000 0.210 315 K C 1.651 178.076 176.600 -0.291 0.000 1.048 315 K CA 2.311 58.378 56.287 -0.366 0.000 0.926 315 K CB -0.023 32.182 32.500 -0.491 0.000 0.714 315 K HN 0.513 nan 8.250 nan 0.000 0.448 316 D N -0.670 119.627 120.400 -0.172 0.000 2.178 316 D HA -0.116 4.525 4.640 0.001 0.000 0.201 316 D C 1.045 177.318 176.300 -0.046 0.000 0.980 316 D CA 1.129 55.064 54.000 -0.109 0.000 0.842 316 D CB -0.047 40.700 40.800 -0.088 0.000 0.948 316 D HN 0.116 nan 8.370 nan 0.000 0.472 317 S N -0.493 115.198 115.700 -0.014 0.000 2.557 317 S HA 0.258 4.729 4.470 0.001 0.000 0.223 317 S C 1.737 176.384 174.600 0.078 0.000 0.969 317 S CA -0.401 57.816 58.200 0.029 0.000 0.927 317 S CB 0.464 63.676 63.200 0.020 0.000 0.806 317 S HN 0.230 nan 8.310 nan 0.000 0.489 318 L N 0.236 121.515 121.223 0.095 0.000 2.445 318 L HA 0.330 4.671 4.340 0.001 0.000 0.207 318 L C 1.741 178.717 176.870 0.175 0.000 1.053 318 L CA 0.251 55.205 54.840 0.190 0.000 0.841 318 L CB -0.587 41.676 42.059 0.340 0.000 1.074 318 L HN 0.346 nan 8.230 nan 0.000 0.479 319 G N -0.801 108.066 108.800 0.110 0.000 2.494 319 G HA2 0.427 4.388 3.960 0.001 0.000 0.270 319 G HA3 0.427 4.388 3.960 0.001 0.000 0.270 319 G C 0.611 175.546 174.900 0.060 0.000 1.423 319 G CA 0.277 45.445 45.100 0.114 0.000 1.055 319 G HN 0.376 nan 8.290 nan 0.000 0.536 320 G N 0.093 108.922 108.800 0.047 0.000 2.634 320 G HA2 -0.326 3.635 3.960 0.001 0.000 0.309 320 G HA3 -0.326 3.635 3.960 0.001 0.000 0.309 320 G C 0.665 175.573 174.900 0.013 0.000 1.265 320 G CA 0.601 45.719 45.100 0.031 0.000 0.998 320 G HN 0.798 nan 8.290 nan 0.000 0.551 321 N N 1.543 120.240 118.700 -0.004 0.000 2.376 321 N HA 0.339 5.080 4.740 0.001 0.000 0.249 321 N C 0.214 175.680 175.510 -0.074 0.000 1.140 321 N CA 0.540 53.538 53.050 -0.088 0.000 0.870 321 N CB 0.523 38.876 38.487 -0.223 0.000 1.124 321 N HN 0.447 nan 8.380 nan 0.000 0.505 322 S N 0.423 116.127 115.700 0.007 0.000 2.603 322 S HA 0.292 4.763 4.470 0.001 0.000 0.268 322 S C 0.500 175.118 174.600 0.030 0.000 1.317 322 S CA -0.215 58.008 58.200 0.039 0.000 1.012 322 S CB 1.561 64.798 63.200 0.063 0.000 0.926 322 S HN 0.105 nan 8.310 nan 0.000 0.539 323 K N 1.405 121.832 120.400 0.045 0.000 2.221 323 K HA 0.503 4.823 4.320 0.001 0.000 0.258 323 K C -0.944 175.699 176.600 0.073 0.000 0.944 323 K CA -0.515 55.801 56.287 0.048 0.000 0.823 323 K CB 1.791 34.315 32.500 0.040 0.000 1.113 323 K HN 0.456 nan 8.250 nan 0.000 0.431 324 T N 1.136 115.748 114.554 0.097 0.000 2.824 324 T HA 0.538 4.889 4.350 0.001 0.000 0.282 324 T C -1.022 173.765 174.700 0.146 0.000 0.993 324 T CA -0.729 61.460 62.100 0.148 0.000 0.967 324 T CB 1.608 70.615 68.868 0.231 0.000 0.960 324 T HN 0.634 nan 8.240 nan 0.000 0.441 325 A N 3.766 126.676 122.820 0.151 0.000 2.330 325 A HA 0.823 5.144 4.320 0.001 0.000 0.313 325 A C -0.530 177.189 177.584 0.225 0.000 1.124 325 A CA -0.807 51.326 52.037 0.159 0.000 0.774 325 A CB 1.059 20.130 19.000 0.119 0.000 1.198 325 A HN 0.899 nan 8.150 nan 0.000 0.465 326 M N 3.784 123.520 119.600 0.227 0.000 2.253 326 M HA 0.617 5.098 4.480 0.001 0.000 0.314 326 M C -1.841 174.574 176.300 0.192 0.000 1.019 326 M CA -0.542 54.910 55.300 0.253 0.000 0.932 326 M CB 1.557 34.293 32.600 0.225 0.000 1.606 326 M HN 0.348 nan 8.290 nan 0.000 0.430 327 V N 4.514 124.550 119.914 0.203 0.000 2.347 327 V HA 0.654 4.774 4.120 0.001 0.000 0.280 327 V C 0.164 176.352 176.094 0.157 0.000 1.021 327 V CA -0.819 61.589 62.300 0.180 0.000 0.847 327 V CB 0.828 32.765 31.823 0.189 0.000 0.990 327 V HN 0.918 nan 8.190 nan 0.000 0.444 328 A N 3.970 126.838 122.820 0.081 0.000 2.279 328 A HA 0.631 4.951 4.320 0.001 0.000 0.306 328 A C 0.680 178.295 177.584 0.052 0.000 1.300 328 A CA -0.341 51.750 52.037 0.090 0.000 0.925 328 A CB 0.007 18.992 19.000 -0.026 0.000 1.152 328 A HN 0.927 nan 8.150 nan 0.000 0.544 329 T N 0.210 114.809 114.554 0.074 0.000 2.856 329 T HA 0.591 4.942 4.350 0.001 0.000 0.292 329 T C 0.085 174.786 174.700 0.001 0.000 0.980 329 T CA -0.079 62.043 62.100 0.036 0.000 1.091 329 T CB 0.928 69.816 68.868 0.034 0.000 0.936 329 T HN 1.592 nan 8.240 nan 0.000 0.503 330 V N -0.602 119.303 119.914 -0.015 0.000 3.049 330 V HA 0.819 4.939 4.120 0.001 0.000 0.309 330 V C -0.057 176.015 176.094 -0.037 0.000 1.148 330 V CA -1.084 61.198 62.300 -0.030 0.000 0.990 330 V CB 1.578 33.378 31.823 -0.038 0.000 1.039 330 V HN 1.067 nan 8.190 nan 0.000 0.430 331 S N 2.702 118.380 115.700 -0.036 0.000 2.565 331 S HA 0.576 5.047 4.470 0.001 0.000 0.274 331 S C -1.454 173.136 174.600 -0.016 0.000 1.309 331 S CA -0.844 57.336 58.200 -0.034 0.000 1.043 331 S CB 1.333 64.518 63.200 -0.025 0.000 0.939 331 S HN 0.844 nan 8.310 nan 0.000 0.504 332 P HA 0.228 nan 4.420 nan 0.000 0.245 332 P C -0.168 177.160 177.300 0.047 0.000 1.206 332 P CA 0.166 63.277 63.100 0.017 0.000 0.781 332 P CB -0.086 31.611 31.700 -0.005 0.000 0.994 333 A N 0.074 122.916 122.820 0.036 0.000 2.310 333 A HA 0.587 4.908 4.320 0.001 0.000 0.299 333 A C 1.725 179.361 177.584 0.086 0.000 1.147 333 A CA 0.104 52.173 52.037 0.053 0.000 0.818 333 A CB 0.508 19.526 19.000 0.029 0.000 1.096 333 A HN 0.078 nan 8.150 nan 0.000 0.495 334 A N 1.553 124.431 122.820 0.098 0.000 1.958 334 A HA -0.207 4.113 4.320 0.001 0.000 0.221 334 A C 1.464 179.117 177.584 0.116 0.000 1.178 334 A CA 2.193 54.303 52.037 0.121 0.000 0.642 334 A CB -0.610 18.441 19.000 0.084 0.000 0.816 334 A HN 0.910 nan 8.150 nan 0.000 0.453 335 D N -1.071 119.375 120.400 0.077 0.000 2.363 335 D HA -0.046 4.595 4.640 0.001 0.000 0.226 335 D C 0.451 176.792 176.300 0.070 0.000 1.020 335 D CA 0.521 54.559 54.000 0.063 0.000 0.892 335 D CB -0.467 40.355 40.800 0.036 0.000 0.900 335 D HN 0.387 nan 8.370 nan 0.000 0.531 336 N N -0.609 118.143 118.700 0.086 0.000 2.197 336 N HA -0.020 4.721 4.740 0.001 0.000 0.228 336 N C 0.716 176.284 175.510 0.096 0.000 1.212 336 N CA -0.368 52.723 53.050 0.068 0.000 0.883 336 N CB 0.049 38.551 38.487 0.026 0.000 1.107 336 N HN 0.143 nan 8.380 nan 0.000 0.519 337 Y N 2.482 122.798 120.300 0.027 0.000 2.069 337 Y HA -0.297 4.254 4.550 0.001 0.000 0.278 337 Y C 1.596 177.520 175.900 0.040 0.000 1.175 337 Y CA 2.027 60.151 58.100 0.039 0.000 1.134 337 Y CB -0.004 38.483 38.460 0.045 0.000 0.965 337 Y HN -0.021 nan 8.280 nan 0.000 0.498 338 D N -0.104 120.457 120.400 0.268 0.000 2.104 338 D HA -0.171 4.470 4.640 0.001 0.000 0.194 338 D C 2.065 178.384 176.300 0.031 0.000 0.994 338 D CA 1.674 55.777 54.000 0.172 0.000 0.830 338 D CB -0.239 40.658 40.800 0.161 0.000 0.959 338 D HN 0.477 nan 8.370 nan 0.000 0.452 339 E N 0.099 120.311 120.200 0.019 0.000 2.107 339 E HA -0.059 4.292 4.350 0.001 0.000 0.191 339 E C 2.179 178.752 176.600 -0.045 0.000 0.982 339 E CA 0.641 57.035 56.400 -0.010 0.000 0.809 339 E CB -0.449 29.244 29.700 -0.012 0.000 0.756 339 E HN 0.241 nan 8.360 nan 0.000 0.459 340 T N 2.201 116.708 114.554 -0.078 0.000 2.708 340 T HA -0.153 4.198 4.350 0.001 0.000 0.266 340 T C 1.901 176.490 174.700 -0.184 0.000 1.037 340 T CA 1.059 63.087 62.100 -0.119 0.000 1.146 340 T CB -0.317 68.477 68.868 -0.123 0.000 0.865 340 T HN 0.043 nan 8.240 nan 0.000 0.435 341 L N 1.200 122.260 121.223 -0.271 0.000 2.012 341 L HA -0.042 4.298 4.340 0.001 0.000 0.210 341 L C 2.595 179.389 176.870 -0.127 0.000 1.073 341 L CA 2.010 56.698 54.840 -0.254 0.000 0.748 341 L CB -1.192 40.699 42.059 -0.280 0.000 0.891 341 L HN 0.199 nan 8.230 nan 0.000 0.431 342 S N -1.729 113.941 115.700 -0.050 0.000 2.370 342 S HA -0.215 4.256 4.470 0.001 0.000 0.226 342 S C 1.938 176.567 174.600 0.048 0.000 1.033 342 S CA 1.935 60.149 58.200 0.023 0.000 1.011 342 S CB -0.490 62.739 63.200 0.049 0.000 0.852 342 S HN 0.672 nan 8.310 nan 0.000 0.457 343 T N 2.698 117.271 114.554 0.031 0.000 2.746 343 T HA 0.032 4.382 4.350 0.001 0.000 0.267 343 T C 1.709 176.402 174.700 -0.011 0.000 1.039 343 T CA 1.406 63.569 62.100 0.105 0.000 1.142 343 T CB -0.360 68.555 68.868 0.079 0.000 0.866 343 T HN 0.329 nan 8.240 nan 0.000 0.444 344 L N 0.355 121.469 121.223 -0.182 0.000 2.046 344 L HA -0.090 4.250 4.340 0.001 0.000 0.208 344 L C 2.854 179.512 176.870 -0.352 0.000 1.077 344 L CA 1.426 56.029 54.840 -0.395 0.000 0.747 344 L CB -0.479 41.067 42.059 -0.855 0.000 0.896 344 L HN 0.180 nan 8.230 nan 0.000 0.432 345 R N -1.190 119.172 120.500 -0.230 0.000 2.092 345 R HA -0.192 4.148 4.340 0.001 0.000 0.231 345 R C 2.289 178.607 176.300 0.030 0.000 1.119 345 R CA 1.487 57.580 56.100 -0.013 0.000 0.970 345 R CB -0.554 29.790 30.300 0.073 0.000 0.864 345 R HN 0.266 nan 8.270 nan 0.000 0.440 346 Y N 1.401 121.639 120.300 -0.103 0.000 2.128 346 Y HA -0.265 4.285 4.550 0.001 0.000 0.284 346 Y C 2.366 178.141 175.900 -0.208 0.000 1.154 346 Y CA 1.652 59.641 58.100 -0.185 0.000 1.149 346 Y CB -0.190 38.075 38.460 -0.324 0.000 0.976 346 Y HN 0.066 nan 8.280 nan 0.000 0.505 347 A N -0.326 122.505 122.820 0.018 0.000 1.930 347 A HA -0.203 4.118 4.320 0.001 0.000 0.217 347 A C 2.158 179.830 177.584 0.147 0.000 1.175 347 A CA 1.704 53.748 52.037 0.012 0.000 0.627 347 A CB -0.989 17.953 19.000 -0.098 0.000 0.815 347 A HN 0.656 nan 8.150 nan 0.000 0.443 348 D N -0.527 120.008 120.400 0.225 0.000 2.097 348 D HA -0.198 4.442 4.640 0.001 0.000 0.195 348 D C 2.155 178.478 176.300 0.039 0.000 0.989 348 D CA 1.278 55.391 54.000 0.189 0.000 0.827 348 D CB -0.163 40.778 40.800 0.235 0.000 0.966 348 D HN 0.427 nan 8.370 nan 0.000 0.456 349 R N 0.062 120.537 120.500 -0.041 0.000 2.081 349 R HA -0.098 4.243 4.340 0.001 0.000 0.235 349 R C 2.433 178.638 176.300 -0.159 0.000 1.131 349 R CA 1.380 57.412 56.100 -0.113 0.000 0.960 349 R CB -0.228 29.963 30.300 -0.182 0.000 0.856 349 R HN 0.165 nan 8.270 nan 0.000 0.436 350 A N 0.583 123.263 122.820 -0.235 0.000 2.019 350 A HA -0.043 4.278 4.320 0.001 0.000 0.219 350 A C 1.483 179.011 177.584 -0.093 0.000 1.164 350 A CA 1.755 53.661 52.037 -0.218 0.000 0.644 350 A CB -0.540 18.290 19.000 -0.282 0.000 0.805 350 A HN 0.406 nan 8.150 nan 0.000 0.449 351 K N 0.000 120.380 120.400 -0.033 0.000 2.780 351 K HA 0.000 4.321 4.320 0.001 0.000 0.191 351 K CA 0.000 56.289 56.287 0.004 0.000 0.838 351 K CB 0.000 32.539 32.500 0.065 0.000 1.064 351 K HN 0.000 nan 8.250 nan 0.000 0.543