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_C 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 NEKVRDLLDP KGSRQTLKVR EHSVLGPYVD GLSKLAVTSY KDIESLMSEG DATA SEQUENCE NKSRXXXXXX XXXESSRSHA VFKITLTHTL XXXXXXTSGE KVGKLSLVDL DATA SEQUENCE AGSERXXXXX XXXXXXXXXX NINKSLTTLG LVISALXXXX XXXXXXXXVP 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 0.000 176.628 176.600 0.047 0.000 0.988 5 K CA 0.000 56.306 56.287 0.032 0.000 0.838 5 K CB 0.000 32.509 32.500 0.015 0.000 1.064 6 V N 1.472 121.415 119.914 0.048 0.000 2.472 6 V HA 0.829 4.950 4.120 0.002 0.000 0.290 6 V C 0.116 176.247 176.094 0.061 0.000 1.037 6 V CA -0.986 61.351 62.300 0.062 0.000 0.908 6 V CB 1.539 33.393 31.823 0.052 0.000 0.985 6 V HN 0.775 nan 8.190 nan 0.000 0.454 7 K N 4.056 124.502 120.400 0.076 0.000 2.463 7 K HA 0.698 5.019 4.320 0.002 0.000 0.255 7 K C -1.338 175.319 176.600 0.096 0.000 0.942 7 K CA -0.422 55.913 56.287 0.080 0.000 0.814 7 K CB 1.575 34.118 32.500 0.073 0.000 1.122 7 K HN 0.550 nan 8.250 nan 0.000 0.425 8 V N 2.794 122.768 119.914 0.100 0.000 2.495 8 V HA 0.887 5.008 4.120 0.002 0.000 0.298 8 V C 0.033 176.174 176.094 0.078 0.000 1.031 8 V CA -0.441 61.915 62.300 0.093 0.000 0.871 8 V CB 1.500 33.387 31.823 0.106 0.000 0.988 8 V HN 1.075 nan 8.190 nan 0.000 0.432 9 A N 4.084 126.917 122.820 0.022 0.000 2.479 9 A HA 0.963 5.284 4.320 0.002 0.000 0.296 9 A C -1.355 176.150 177.584 -0.132 0.000 1.121 9 A CA -0.648 51.373 52.037 -0.027 0.000 0.743 9 A CB 2.220 21.264 19.000 0.074 0.000 1.323 9 A HN 0.622 nan 8.150 nan 0.000 0.415 10 V N 0.888 120.704 119.914 -0.164 0.000 2.656 10 V HA 0.633 4.754 4.120 0.002 0.000 0.307 10 V C -0.161 175.976 176.094 0.072 0.000 1.051 10 V CA -0.583 61.631 62.300 -0.143 0.000 0.893 10 V CB 1.835 33.452 31.823 -0.344 0.000 0.999 10 V HN 0.928 nan 8.190 nan 0.000 0.426 11 R N 4.145 124.717 120.500 0.119 0.000 2.534 11 R HA 0.708 5.049 4.340 0.002 0.000 0.301 11 R C -1.497 174.842 176.300 0.065 0.000 0.961 11 R CA -0.622 55.586 56.100 0.180 0.000 0.871 11 R CB 1.462 31.880 30.300 0.197 0.000 1.170 11 R HN 0.699 nan 8.270 nan 0.000 0.446 12 I N 5.526 126.117 120.570 0.036 0.000 2.330 12 I HA 0.329 4.500 4.170 0.002 0.000 0.289 12 I C 0.418 176.444 176.117 -0.152 0.000 1.001 12 I CA -0.809 60.458 61.300 -0.054 0.000 1.193 12 I CB 1.425 39.394 38.000 -0.053 0.000 1.345 12 I HN 0.587 nan 8.210 nan 0.000 0.461 13 R N 6.592 127.009 120.500 -0.138 0.000 2.637 13 R HA 0.583 4.924 4.340 0.002 0.000 0.269 13 R C -2.724 173.447 176.300 -0.216 0.000 1.089 13 R CA -1.480 54.509 56.100 -0.185 0.000 1.177 13 R CB -0.349 29.851 30.300 -0.167 0.000 1.091 13 R HN 0.179 nan 8.270 nan 0.000 0.540 14 P HA 0.056 nan 4.420 nan 0.000 0.274 14 P C -0.390 176.828 177.300 -0.137 0.000 1.246 14 P CA -0.407 62.574 63.100 -0.198 0.000 0.795 14 P CB 0.502 32.102 31.700 -0.168 0.000 1.006 15 M N 2.022 121.562 119.600 -0.101 0.000 2.252 15 M HA 0.031 4.512 4.480 0.002 0.000 0.348 15 M C 0.941 177.201 176.300 -0.068 0.000 1.334 15 M CA 0.428 55.690 55.300 -0.064 0.000 1.071 15 M CB -0.815 31.764 32.600 -0.035 0.000 1.763 15 M HN 0.447 nan 8.290 nan 0.000 0.452 16 N N 2.775 121.439 118.700 -0.061 0.000 2.285 16 N HA 0.080 4.821 4.740 0.002 0.000 0.262 16 N C 0.598 176.078 175.510 -0.049 0.000 1.299 16 N CA -0.328 52.687 53.050 -0.058 0.000 0.930 16 N CB 0.325 38.780 38.487 -0.053 0.000 1.157 16 N HN 0.498 nan 8.380 nan 0.000 0.532 17 R N -0.243 120.229 120.500 -0.046 0.000 2.075 17 R HA -0.020 4.321 4.340 0.002 0.000 0.232 17 R C 1.999 178.269 176.300 -0.051 0.000 1.126 17 R CA 1.476 57.550 56.100 -0.044 0.000 0.963 17 R CB -0.675 29.602 30.300 -0.038 0.000 0.858 17 R HN 0.668 nan 8.270 nan 0.000 0.435 18 R N 0.980 121.452 120.500 -0.046 0.000 2.073 18 R HA -0.054 4.287 4.340 0.002 0.000 0.234 18 R C 1.991 178.256 176.300 -0.059 0.000 1.134 18 R CA 2.287 58.358 56.100 -0.049 0.000 0.952 18 R CB -0.490 29.788 30.300 -0.036 0.000 0.850 18 R HN 0.526 nan 8.270 nan 0.000 0.433 19 E N -1.239 118.934 120.200 -0.046 0.000 2.118 19 E HA -0.170 4.181 4.350 0.002 0.000 0.195 19 E C 1.768 178.335 176.600 -0.055 0.000 0.992 19 E CA 1.848 58.225 56.400 -0.038 0.000 0.804 19 E CB -0.057 29.628 29.700 -0.024 0.000 0.741 19 E HN 0.381 nan 8.360 nan 0.000 0.458 20 T N 0.822 115.338 114.554 -0.062 0.000 2.770 20 T HA -0.118 4.233 4.350 0.002 0.000 0.263 20 T C 1.232 175.835 174.700 -0.161 0.000 1.039 20 T CA 1.237 63.296 62.100 -0.068 0.000 1.142 20 T CB -0.250 68.591 68.868 -0.044 0.000 0.868 20 T HN 0.094 nan 8.240 nan 0.000 0.435 21 D N 1.452 121.750 120.400 -0.170 0.000 2.123 21 D HA -0.042 4.599 4.640 0.002 0.000 0.196 21 D C 1.767 177.777 176.300 -0.483 0.000 0.992 21 D CA 0.955 54.805 54.000 -0.250 0.000 0.833 21 D CB -0.289 40.427 40.800 -0.141 0.000 0.954 21 D HN 0.346 nan 8.370 nan 0.000 0.455 22 L N -0.049 120.983 121.223 -0.318 0.000 2.591 22 L HA 0.079 4.420 4.340 0.002 0.000 0.228 22 L C -0.051 176.715 176.870 -0.173 0.000 1.133 22 L CA 0.021 54.715 54.840 -0.243 0.000 0.880 22 L CB -0.478 41.533 42.059 -0.080 0.000 1.033 22 L HN 0.157 nan 8.230 nan 0.000 0.450 23 H N -1.562 117.516 119.070 0.013 0.000 2.820 23 H HA -0.137 4.420 4.556 0.001 0.000 0.295 23 H C 0.312 175.653 175.328 0.022 0.000 1.187 23 H CA 0.744 56.802 56.048 0.018 0.000 1.144 23 H CB -2.379 27.393 29.762 0.017 0.000 1.354 23 H HN 0.268 nan 8.280 nan 0.000 0.395 24 T N 1.145 115.743 114.554 0.073 0.000 2.908 24 T HA 0.339 4.690 4.350 0.002 0.000 0.301 24 T C 1.161 175.907 174.700 0.078 0.000 1.019 24 T CA 0.784 62.922 62.100 0.064 0.000 1.152 24 T CB 0.846 69.735 68.868 0.035 0.000 0.966 24 T HN 0.613 nan 8.240 nan 0.000 0.540 25 K N 1.268 121.715 120.400 0.079 0.000 2.382 25 K HA 0.271 4.592 4.320 0.002 0.000 0.275 25 K C 0.484 177.137 176.600 0.088 0.000 1.009 25 K CA -0.635 55.703 56.287 0.083 0.000 0.970 25 K CB -0.011 32.535 32.500 0.077 0.000 0.934 25 K HN 0.938 nan 8.250 nan 0.000 0.479 26 C N 3.805 123.162 119.300 0.096 0.000 2.464 26 C HA 0.447 4.908 4.460 0.002 0.000 0.370 26 C C 1.463 176.526 174.990 0.122 0.000 1.267 26 C CA -0.009 59.073 59.018 0.106 0.000 1.781 26 C CB -1.315 26.499 27.740 0.123 0.000 2.431 26 C HN 0.845 nan 8.230 nan 0.000 0.556 27 V N 4.905 124.898 119.914 0.132 0.000 3.621 27 V HA 0.305 4.425 4.120 0.002 0.000 0.285 27 V C 0.317 176.503 176.094 0.153 0.000 1.346 27 V CA 0.265 62.662 62.300 0.161 0.000 1.104 27 V CB -0.546 31.417 31.823 0.233 0.000 0.913 27 V HN 0.600 nan 8.190 nan 0.000 0.432 28 V N 2.476 122.475 119.914 0.142 0.000 2.378 28 V HA 0.593 4.714 4.120 0.002 0.000 0.288 28 V C -1.017 175.198 176.094 0.201 0.000 1.016 28 V CA -0.425 61.965 62.300 0.150 0.000 0.840 28 V CB 1.321 33.214 31.823 0.117 0.000 0.994 28 V HN 0.401 nan 8.190 nan 0.000 0.431 29 D N 2.925 123.438 120.400 0.188 0.000 2.350 29 D HA 0.766 5.407 4.640 0.002 0.000 0.238 29 D C -0.196 176.209 176.300 0.175 0.000 0.989 29 D CA -0.144 53.967 54.000 0.186 0.000 0.921 29 D CB 2.481 43.352 40.800 0.119 0.000 1.297 29 D HN 0.580 nan 8.370 nan 0.000 0.490 30 V N -0.156 119.839 119.914 0.134 0.000 2.540 30 V HA 0.541 4.662 4.120 0.002 0.000 0.302 30 V C -1.077 175.019 176.094 0.003 0.000 1.035 30 V CA -0.710 61.651 62.300 0.100 0.000 0.873 30 V CB 2.034 33.955 31.823 0.163 0.000 0.992 30 V HN 0.385 nan 8.190 nan 0.000 0.428 31 D N 4.085 124.490 120.400 0.009 0.000 2.421 31 D HA 0.724 5.365 4.640 0.002 0.000 0.254 31 D C 0.385 176.663 176.300 -0.037 0.000 1.238 31 D CA 1.205 55.189 54.000 -0.027 0.000 0.919 31 D CB 1.514 42.302 40.800 -0.021 0.000 1.152 31 D HN 1.752 nan 8.370 nan 0.000 0.552 32 A N 3.742 126.527 122.820 -0.059 0.000 5.218 32 A HA -0.350 3.971 4.320 0.002 0.000 0.318 32 A C 1.422 178.934 177.584 -0.119 0.000 1.887 32 A CA 1.566 53.549 52.037 -0.089 0.000 0.712 32 A CB -1.921 17.031 19.000 -0.080 0.000 1.343 32 A HN 1.125 nan 8.150 nan 0.000 0.377 33 N N -0.243 118.385 118.700 -0.121 0.000 2.327 33 N HA 0.456 5.197 4.740 0.002 0.000 0.231 33 N C 0.059 175.559 175.510 -0.017 0.000 1.130 33 N CA 1.374 54.356 53.050 -0.112 0.000 0.845 33 N CB -0.022 38.385 38.487 -0.133 0.000 1.073 33 N HN 0.903 nan 8.380 nan 0.000 0.496 34 K N -0.296 120.107 120.400 0.004 0.000 2.316 34 K HA 0.696 5.017 4.320 0.002 0.000 0.251 34 K C -0.803 175.866 176.600 0.115 0.000 0.934 34 K CA -0.575 55.733 56.287 0.035 0.000 0.802 34 K CB 1.949 34.445 32.500 -0.008 0.000 1.171 34 K HN 0.209 nan 8.250 nan 0.000 0.426 35 V N 3.074 123.106 119.914 0.197 0.000 2.398 35 V HA 0.517 4.638 4.120 0.002 0.000 0.286 35 V C -0.135 176.097 176.094 0.230 0.000 1.026 35 V CA -0.786 61.662 62.300 0.247 0.000 0.868 35 V CB 1.223 33.260 31.823 0.356 0.000 0.982 35 V HN 0.720 nan 8.190 nan 0.000 0.443 36 I N 5.693 126.370 120.570 0.179 0.000 2.339 36 I HA 0.365 4.536 4.170 0.002 0.000 0.290 36 I C -0.740 175.480 176.117 0.172 0.000 0.994 36 I CA -0.641 60.752 61.300 0.155 0.000 1.191 36 I CB 1.690 39.751 38.000 0.103 0.000 1.343 36 I HN 0.381 nan 8.210 nan 0.000 0.458 37 L N 7.901 129.241 121.223 0.196 0.000 2.283 37 L HA 0.435 4.776 4.340 0.002 0.000 0.281 37 L C -0.291 176.712 176.870 0.221 0.000 1.033 37 L CA -0.209 54.743 54.840 0.186 0.000 0.848 37 L CB 0.187 42.342 42.059 0.159 0.000 1.226 37 L HN 0.440 nan 8.230 nan 0.000 0.429 38 N N 6.699 125.526 118.700 0.211 0.000 2.513 38 N HA 0.269 5.010 4.740 0.002 0.000 0.268 38 N C -2.396 173.285 175.510 0.284 0.000 1.180 38 N CA -1.231 51.939 53.050 0.199 0.000 0.948 38 N CB 0.453 39.026 38.487 0.142 0.000 1.083 38 N HN 0.440 nan 8.380 nan 0.000 0.455 39 P HA -0.005 nan 4.420 nan 0.000 0.269 39 P C -0.022 177.226 177.300 -0.087 0.000 1.217 39 P CA -0.048 63.065 63.100 0.022 0.000 0.783 39 P CB 0.457 32.152 31.700 -0.007 0.000 0.898 53 P HA 0.315 nan 4.420 nan 0.000 0.267 53 P C -0.791 176.538 177.300 0.049 0.000 1.205 53 P CA 0.039 63.183 63.100 0.074 0.000 0.765 53 P CB 0.620 32.355 31.700 0.059 0.000 0.828 54 K N 1.793 122.244 120.400 0.084 0.000 2.258 54 K HA 0.553 4.874 4.320 0.002 0.000 0.284 54 K C -0.044 176.544 176.600 -0.020 0.000 1.051 54 K CA -0.621 55.666 56.287 -0.001 0.000 0.923 54 K CB 0.768 33.324 32.500 0.093 0.000 1.046 54 K HN 0.326 nan 8.250 nan 0.000 0.474 55 V N 4.159 123.954 119.914 -0.199 0.000 2.459 55 V HA 0.599 4.720 4.120 0.002 0.000 0.295 55 V C -0.859 175.008 176.094 -0.378 0.000 1.029 55 V CA -0.707 61.511 62.300 -0.136 0.000 0.874 55 V CB 0.562 32.327 31.823 -0.097 0.000 0.985 55 V HN 0.575 nan 8.190 nan 0.000 0.438 56 F N 3.289 123.179 119.950 -0.100 0.000 2.522 56 F HA 0.833 5.360 4.527 0.001 0.000 0.324 56 F C 0.407 175.925 175.800 -0.470 0.000 1.077 56 F CA -0.812 57.015 58.000 -0.289 0.000 0.944 56 F CB 2.361 41.203 39.000 -0.265 0.000 1.175 56 F HN 0.712 nan 8.300 nan 0.000 0.468 57 A N 2.340 124.877 122.820 -0.472 0.000 2.331 57 A HA 0.831 5.152 4.320 0.002 0.000 0.320 57 A C -1.854 175.367 177.584 -0.604 0.000 1.138 57 A CA -0.450 51.343 52.037 -0.407 0.000 0.790 57 A CB 0.515 19.390 19.000 -0.208 0.000 1.206 57 A HN 0.686 nan 8.150 nan 0.000 0.470 58 Y N -0.179 120.131 120.300 0.017 0.000 2.665 58 Y HA 0.351 4.902 4.550 0.001 0.000 0.336 58 Y C 0.834 176.719 175.900 -0.026 0.000 1.085 58 Y CA -0.979 57.123 58.100 0.004 0.000 1.096 58 Y CB 1.190 39.653 38.460 0.005 0.000 1.301 58 Y HN 0.671 nan 8.280 nan 0.000 0.493 59 D N -0.668 119.838 120.400 0.176 0.000 2.178 59 D HA -0.128 4.512 4.640 0.002 0.000 0.202 59 D C 0.104 176.445 176.300 0.068 0.000 0.974 59 D CA 1.977 56.033 54.000 0.093 0.000 0.841 59 D CB 0.308 41.168 40.800 0.100 0.000 0.953 59 D HN 0.350 nan 8.370 nan 0.000 0.478 60 H N -1.465 117.570 119.070 -0.058 0.000 3.079 60 H HA 0.241 4.798 4.556 0.001 0.000 0.356 60 H C -1.435 173.673 175.328 -0.367 0.000 1.221 60 H CA -0.566 55.330 56.048 -0.252 0.000 1.185 60 H CB 1.596 31.111 29.762 -0.411 0.000 1.882 60 H HN -0.094 nan 8.280 nan 0.000 0.543 61 C N 4.011 123.144 119.300 -0.278 0.000 2.369 61 C HA 0.464 4.925 4.460 0.002 0.000 0.322 61 C C -0.621 174.289 174.990 -0.133 0.000 1.258 61 C CA -0.666 58.260 59.018 -0.154 0.000 1.487 61 C CB -0.559 27.181 27.740 -0.001 0.000 2.165 61 C HN 0.473 nan 8.230 nan 0.000 0.483 62 F N 1.830 121.907 119.950 0.211 0.000 2.347 62 F HA 0.317 4.845 4.527 0.001 0.000 0.366 62 F C -0.091 175.802 175.800 0.155 0.000 1.107 62 F CA -0.719 57.375 58.000 0.157 0.000 1.058 62 F CB 0.575 39.609 39.000 0.057 0.000 1.236 62 F HN 0.699 nan 8.300 nan 0.000 0.456 63 W N 3.751 125.149 121.300 0.162 0.000 2.332 63 W HA 0.456 5.117 4.660 0.001 0.000 0.306 63 W C -0.052 176.490 176.519 0.039 0.000 1.149 63 W CA -0.129 57.277 57.345 0.101 0.000 1.271 63 W CB 1.192 30.713 29.460 0.101 0.000 1.243 63 W HN 0.383 nan 8.180 nan 0.000 0.459 64 S N 6.323 121.836 115.700 -0.311 0.000 2.809 64 S HA 0.088 4.559 4.470 0.002 0.000 0.248 64 S C 1.172 175.604 174.600 -0.280 0.000 1.071 64 S CA -0.438 57.593 58.200 -0.281 0.000 1.059 64 S CB -0.051 63.023 63.200 -0.210 0.000 0.923 64 S HN 0.643 nan 8.310 nan 0.000 0.516 65 M N 0.981 120.049 119.600 -0.886 0.000 2.334 65 M HA 0.136 4.617 4.480 0.002 0.000 0.266 65 M C 0.139 176.227 176.300 -0.355 0.000 1.082 65 M CA 1.070 55.916 55.300 -0.756 0.000 1.141 65 M CB 0.081 31.999 32.600 -1.136 0.000 1.380 65 M HN 0.157 nan 8.290 nan 0.000 0.440 66 D N 0.027 120.301 120.400 -0.210 0.000 2.613 66 D HA 0.266 4.907 4.640 0.002 0.000 0.230 66 D C 0.409 176.653 176.300 -0.093 0.000 1.365 66 D CA 0.283 54.276 54.000 -0.012 0.000 0.976 66 D CB 1.116 42.022 40.800 0.176 0.000 1.415 66 D HN 0.123 nan 8.370 nan 0.000 0.589 67 E N 1.616 121.515 120.200 -0.502 0.000 2.267 67 E HA -0.170 4.181 4.350 0.002 0.000 0.197 67 E C 1.639 178.011 176.600 -0.380 0.000 0.998 67 E CA 1.761 57.560 56.400 -1.002 0.000 0.830 67 E CB -0.561 28.720 29.700 -0.699 0.000 0.751 67 E HN 0.508 nan 8.360 nan 0.000 0.491 68 S N -0.346 115.275 115.700 -0.131 0.000 2.436 68 S HA 0.031 4.502 4.470 0.002 0.000 0.228 68 S C 1.376 176.008 174.600 0.053 0.000 1.014 68 S CA 0.721 58.906 58.200 -0.025 0.000 0.950 68 S CB -0.168 63.032 63.200 0.000 0.000 0.784 68 S HN 0.375 nan 8.310 nan 0.000 0.504 69 V N 2.881 122.879 119.914 0.141 0.000 2.054 69 V HA 0.340 4.461 4.120 0.002 0.000 0.243 69 V C 2.034 178.238 176.094 0.185 0.000 1.480 69 V CA 0.447 62.844 62.300 0.161 0.000 1.440 69 V CB -1.250 30.689 31.823 0.193 0.000 1.489 69 V HN 0.682 nan 8.190 nan 0.000 0.502 70 K N 1.988 122.465 120.400 0.128 0.000 2.218 70 K HA -0.228 4.093 4.320 0.002 0.000 0.205 70 K C 2.002 178.692 176.600 0.150 0.000 1.046 70 K CA 1.969 58.343 56.287 0.145 0.000 0.933 70 K CB -0.816 31.738 32.500 0.091 0.000 0.728 70 K HN 0.844 nan 8.250 nan 0.000 0.454 71 E N -0.296 119.963 120.200 0.099 0.000 2.371 71 E HA 0.160 4.511 4.350 0.002 0.000 0.194 71 E C 2.128 178.767 176.600 0.066 0.000 1.012 71 E CA 1.506 57.946 56.400 0.066 0.000 0.860 71 E CB -0.603 29.108 29.700 0.019 0.000 0.811 71 E HN 0.812 nan 8.360 nan 0.000 0.502 72 K N -0.938 119.518 120.400 0.093 0.000 2.435 72 K HA 0.333 4.654 4.320 0.002 0.000 0.199 72 K C 0.689 177.502 176.600 0.356 0.000 1.153 72 K CA 0.216 56.541 56.287 0.063 0.000 0.974 72 K CB -0.314 31.986 32.500 -0.332 0.000 0.997 72 K HN 0.481 nan 8.250 nan 0.000 0.547 73 Y N 1.982 122.488 120.300 0.344 0.000 2.465 73 Y HA 0.433 4.984 4.550 0.002 0.000 0.331 73 Y C 0.307 176.385 175.900 0.297 0.000 1.102 73 Y CA -0.810 57.543 58.100 0.422 0.000 1.358 73 Y CB 0.836 39.482 38.460 0.310 0.000 1.213 73 Y HN 0.243 nan 8.280 nan 0.000 0.525 74 A N 6.200 128.739 122.820 -0.468 0.000 2.316 74 A HA 0.607 4.928 4.320 0.002 0.000 0.324 74 A C 0.329 177.469 177.584 -0.741 0.000 1.375 74 A CA -0.005 51.824 52.037 -0.347 0.000 0.882 74 A CB -0.238 18.827 19.000 0.109 0.000 1.152 74 A HN 1.009 nan 8.150 nan 0.000 0.512 75 G N 0.075 108.592 108.800 -0.472 0.000 2.543 75 G HA2 0.371 4.332 3.960 0.002 0.000 0.290 75 G HA3 0.371 4.332 3.960 0.002 0.000 0.290 75 G C 0.580 175.409 174.900 -0.118 0.000 1.310 75 G CA -0.268 44.741 45.100 -0.151 0.000 1.025 75 G HN 0.602 nan 8.290 nan 0.000 0.502 76 Q N 0.098 119.872 119.800 -0.043 0.000 2.096 76 Q HA -0.152 4.189 4.340 0.002 0.000 0.204 76 Q C 2.188 178.145 176.000 -0.073 0.000 0.982 76 Q CA 1.908 57.650 55.803 -0.102 0.000 0.850 76 Q CB -0.350 28.312 28.738 -0.126 0.000 0.901 76 Q HN 0.822 nan 8.270 nan 0.000 0.422 77 D N 0.385 120.772 120.400 -0.021 0.000 2.144 77 D HA -0.164 4.477 4.640 0.002 0.000 0.199 77 D C 1.918 178.245 176.300 0.045 0.000 0.984 77 D CA 0.914 54.937 54.000 0.038 0.000 0.834 77 D CB -0.564 40.262 40.800 0.043 0.000 0.955 77 D HN 0.301 nan 8.370 nan 0.000 0.465 78 I N 0.349 120.902 120.570 -0.028 0.000 2.286 78 I HA -0.205 3.966 4.170 0.002 0.000 0.245 78 I C 2.664 178.672 176.117 -0.181 0.000 1.104 78 I CA 0.469 61.743 61.300 -0.045 0.000 1.397 78 I CB -0.044 37.954 38.000 -0.004 0.000 1.072 78 I HN -0.111 nan 8.210 nan 0.000 0.417 79 V N 0.775 120.432 119.914 -0.428 0.000 2.287 79 V HA -0.336 3.784 4.120 0.002 0.000 0.248 79 V C 2.309 178.250 176.094 -0.254 0.000 1.053 79 V CA 2.222 64.090 62.300 -0.719 0.000 1.027 79 V CB -0.753 30.657 31.823 -0.689 0.000 0.646 79 V HN 0.416 nan 8.190 nan 0.000 0.447 80 F N 1.531 121.346 119.950 -0.225 0.000 2.134 80 F HA -0.190 4.337 4.527 0.001 0.000 0.299 80 F C 2.496 178.247 175.800 -0.082 0.000 1.097 80 F CA 2.160 60.081 58.000 -0.131 0.000 1.264 80 F CB -0.491 38.443 39.000 -0.110 0.000 1.001 80 F HN -0.057 nan 8.300 nan 0.000 0.479 81 K N -0.381 119.916 120.400 -0.172 0.000 2.032 81 K HA -0.204 4.117 4.320 0.002 0.000 0.209 81 K C 2.222 178.694 176.600 -0.215 0.000 1.048 81 K CA 1.620 57.776 56.287 -0.219 0.000 0.927 81 K CB -1.587 30.884 32.500 -0.048 0.000 0.712 81 K HN 0.608 nan 8.250 nan 0.000 0.441 82 C N -0.112 119.114 119.300 -0.123 0.000 2.457 82 C HA 0.193 4.654 4.460 0.002 0.000 0.278 82 C C 2.458 177.414 174.990 -0.057 0.000 1.309 82 C CA 0.492 59.467 59.018 -0.071 0.000 1.735 82 C CB -0.940 26.763 27.740 -0.062 0.000 1.992 82 C HN 0.428 nan 8.230 nan 0.000 0.493 83 L N -0.152 121.027 121.223 -0.074 0.000 2.433 83 L HA 0.251 4.592 4.340 0.002 0.000 0.200 83 L C 2.786 179.581 176.870 -0.125 0.000 1.059 83 L CA 1.223 56.039 54.840 -0.040 0.000 0.835 83 L CB -1.320 40.761 42.059 0.037 0.000 1.076 83 L HN 0.348 nan 8.230 nan 0.000 0.481 84 G N -0.078 108.574 108.800 -0.247 0.000 2.404 84 G HA2 -0.266 3.695 3.960 0.002 0.000 0.215 84 G HA3 -0.266 3.695 3.960 0.002 0.000 0.215 84 G C 1.361 176.023 174.900 -0.398 0.000 1.174 84 G CA 0.662 45.598 45.100 -0.273 0.000 0.780 84 G HN 0.208 nan 8.290 nan 0.000 0.537 85 E N 1.438 121.205 120.200 -0.721 0.000 2.070 85 E HA -0.161 4.190 4.350 0.002 0.000 0.197 85 E C 2.429 178.915 176.600 -0.189 0.000 1.004 85 E CA 1.554 57.666 56.400 -0.481 0.000 0.805 85 E CB -0.321 29.105 29.700 -0.457 0.000 0.744 85 E HN 0.353 nan 8.360 nan 0.000 0.451 86 N N 0.157 118.769 118.700 -0.147 0.000 2.084 86 N HA -0.142 4.599 4.740 0.002 0.000 0.190 86 N C 1.818 177.315 175.510 -0.022 0.000 1.030 86 N CA 1.248 54.260 53.050 -0.064 0.000 0.849 86 N CB -0.386 38.072 38.487 -0.048 0.000 1.012 86 N HN 0.215 nan 8.380 nan 0.000 0.423 87 I N 0.792 121.347 120.570 -0.025 0.000 2.208 87 I HA -0.192 3.979 4.170 0.002 0.000 0.245 87 I C 2.221 178.372 176.117 0.057 0.000 1.097 87 I CA 0.724 62.034 61.300 0.017 0.000 1.363 87 I CB -0.871 37.135 38.000 0.011 0.000 1.051 87 I HN 0.120 nan 8.210 nan 0.000 0.413 88 L N 1.357 122.622 121.223 0.070 0.000 2.083 88 L HA -0.234 4.107 4.340 0.002 0.000 0.209 88 L C 2.825 179.848 176.870 0.256 0.000 1.083 88 L CA 2.512 57.447 54.840 0.159 0.000 0.752 88 L CB -1.097 41.075 42.059 0.189 0.000 0.899 88 L HN 0.364 nan 8.230 nan 0.000 0.433 89 Q N -0.607 119.285 119.800 0.155 0.000 2.124 89 Q HA -0.252 4.089 4.340 0.002 0.000 0.202 89 Q C 2.118 178.238 176.000 0.201 0.000 0.977 89 Q CA 1.784 57.682 55.803 0.158 0.000 0.850 89 Q CB -1.500 27.263 28.738 0.042 0.000 0.901 89 Q HN 0.697 nan 8.270 nan 0.000 0.429 90 N N 0.313 119.096 118.700 0.139 0.000 2.120 90 N HA -0.034 4.707 4.740 0.002 0.000 0.188 90 N C 1.885 177.525 175.510 0.216 0.000 1.024 90 N CA 1.922 55.056 53.050 0.140 0.000 0.852 90 N CB -0.442 38.094 38.487 0.082 0.000 1.003 90 N HN 0.581 nan 8.380 nan 0.000 0.424 91 A N -0.812 122.102 122.820 0.158 0.000 1.972 91 A HA -0.036 4.285 4.320 0.002 0.000 0.219 91 A C 1.982 179.587 177.584 0.036 0.000 1.169 91 A CA 0.842 52.918 52.037 0.065 0.000 0.635 91 A CB -0.932 18.037 19.000 -0.051 0.000 0.810 91 A HN 0.355 nan 8.150 nan 0.000 0.446 92 F N 0.337 120.343 119.950 0.094 0.000 2.407 92 F HA -0.087 4.440 4.527 0.001 0.000 0.299 92 F C 1.465 177.375 175.800 0.183 0.000 1.097 92 F CA 1.237 59.309 58.000 0.121 0.000 1.422 92 F CB 0.048 39.086 39.000 0.063 0.000 1.067 92 F HN 0.189 nan 8.300 nan 0.000 0.539 93 D N -0.584 120.036 120.400 0.367 0.000 2.355 93 D HA 0.102 4.743 4.640 0.002 0.000 0.218 93 D C 1.888 178.407 176.300 0.364 0.000 1.004 93 D CA 1.112 55.342 54.000 0.383 0.000 0.880 93 D CB -0.101 40.925 40.800 0.376 0.000 0.911 93 D HN 0.276 nan 8.370 nan 0.000 0.528 94 G N -0.042 108.889 108.800 0.218 0.000 2.140 94 G HA2 -0.250 3.711 3.960 0.002 0.000 0.211 94 G HA3 -0.250 3.711 3.960 0.002 0.000 0.211 94 G C -0.265 174.473 174.900 -0.270 0.000 1.013 94 G CA -0.325 44.745 45.100 -0.050 0.000 0.705 94 G HN 0.317 nan 8.290 nan 0.000 0.508 95 Y N -0.307 120.015 120.300 0.036 0.000 2.587 95 Y HA 0.670 5.221 4.550 0.002 0.000 0.337 95 Y C 0.549 176.462 175.900 0.022 0.000 1.065 95 Y CA -1.329 56.790 58.100 0.031 0.000 1.126 95 Y CB 1.192 39.675 38.460 0.040 0.000 1.279 95 Y HN 0.067 nan 8.280 nan 0.000 0.489 96 N N 0.644 119.453 118.700 0.182 0.000 2.489 96 N HA 0.764 5.505 4.740 0.002 0.000 0.284 96 N C -1.178 174.399 175.510 0.111 0.000 1.158 96 N CA -0.481 52.633 53.050 0.108 0.000 0.965 96 N CB 1.683 40.218 38.487 0.081 0.000 1.195 96 N HN 0.761 nan 8.380 nan 0.000 0.506 97 A N -0.070 122.793 122.820 0.072 0.000 2.605 97 A HA 0.663 4.984 4.320 0.002 0.000 0.294 97 A C -1.393 176.194 177.584 0.004 0.000 1.062 97 A CA -0.578 51.492 52.037 0.055 0.000 0.682 97 A CB 0.613 19.643 19.000 0.050 0.000 1.278 97 A HN 0.652 nan 8.150 nan 0.000 0.410 98 C N 0.911 120.194 119.300 -0.029 0.000 2.712 98 C HA 0.792 5.253 4.460 0.002 0.000 0.308 98 C C -0.440 174.404 174.990 -0.243 0.000 1.201 98 C CA -0.472 58.409 59.018 -0.228 0.000 1.554 98 C CB 0.958 28.465 27.740 -0.387 0.000 2.117 98 C HN 0.687 nan 8.230 nan 0.000 0.480 99 I N 1.989 122.345 120.570 -0.356 0.000 2.466 99 I HA 0.474 4.645 4.170 0.002 0.000 0.289 99 I C -1.099 174.814 176.117 -0.341 0.000 1.026 99 I CA -0.122 61.059 61.300 -0.197 0.000 1.078 99 I CB 1.172 39.134 38.000 -0.063 0.000 1.249 99 I HN 0.473 nan 8.210 nan 0.000 0.429 100 F N 4.197 124.199 119.950 0.086 0.000 2.469 100 F HA 0.689 5.217 4.527 0.001 0.000 0.332 100 F C 0.427 176.289 175.800 0.104 0.000 1.103 100 F CA -0.747 57.311 58.000 0.095 0.000 0.979 100 F CB 1.905 40.968 39.000 0.106 0.000 1.137 100 F HN 0.401 nan 8.300 nan 0.000 0.463 101 A N 3.450 126.433 122.820 0.271 0.000 2.271 101 A HA 0.592 4.913 4.320 0.002 0.000 0.317 101 A C -1.895 175.818 177.584 0.216 0.000 1.245 101 A CA -0.499 51.660 52.037 0.203 0.000 0.857 101 A CB 0.197 19.273 19.000 0.127 0.000 1.175 101 A HN 0.712 nan 8.150 nan 0.000 0.512 102 Y N 1.957 122.289 120.300 0.053 0.000 2.409 102 Y HA 0.657 5.208 4.550 0.002 0.000 0.343 102 Y C 0.237 176.098 175.900 -0.065 0.000 0.973 102 Y CA 0.206 58.286 58.100 -0.032 0.000 1.064 102 Y CB 1.891 40.297 38.460 -0.091 0.000 1.207 102 Y HN 1.293 nan 8.280 nan 0.000 0.452 103 G N 4.276 112.790 108.800 -0.477 0.000 2.336 103 G HA2 0.104 4.065 3.960 0.002 0.000 0.300 103 G HA3 0.104 4.065 3.960 0.002 0.000 0.300 103 G C -1.832 172.903 174.900 -0.274 0.000 1.375 103 G CA -1.126 43.816 45.100 -0.264 0.000 0.885 103 G HN 0.812 nan 8.290 nan 0.000 0.599 104 Q N -0.091 119.613 119.800 -0.160 0.000 2.369 104 Q HA 0.307 4.648 4.340 0.002 0.000 0.295 104 Q C 0.363 176.307 176.000 -0.092 0.000 1.075 104 Q CA 0.544 56.277 55.803 -0.117 0.000 0.941 104 Q CB 0.224 28.921 28.738 -0.068 0.000 1.260 104 Q HN 0.524 nan 8.270 nan 0.000 0.417 105 T N 2.868 117.376 114.554 -0.078 0.000 2.908 105 T HA 0.261 4.612 4.350 0.002 0.000 0.301 105 T C 0.923 175.598 174.700 -0.042 0.000 1.019 105 T CA 0.873 62.940 62.100 -0.054 0.000 1.152 105 T CB 0.236 69.078 68.868 -0.044 0.000 0.966 105 T HN 0.948 nan 8.240 nan 0.000 0.540 106 G N 2.263 111.043 108.800 -0.034 0.000 2.176 106 G HA2 -0.330 3.631 3.960 0.002 0.000 0.253 106 G HA3 -0.330 3.631 3.960 0.002 0.000 0.253 106 G C 1.122 175.997 174.900 -0.041 0.000 0.979 106 G CA 0.650 45.730 45.100 -0.034 0.000 0.641 106 G HN 0.966 nan 8.290 nan 0.000 0.530 107 S N -0.799 114.878 115.700 -0.039 0.000 2.478 107 S HA 0.449 4.920 4.470 0.002 0.000 0.222 107 S C 1.924 176.503 174.600 -0.034 0.000 1.008 107 S CA 1.376 59.552 58.200 -0.041 0.000 0.928 107 S CB 0.497 63.674 63.200 -0.038 0.000 0.781 107 S HN 2.300 nan 8.310 nan 0.000 0.518 108 G N 0.997 109.791 108.800 -0.009 0.000 2.155 108 G HA2 -0.139 3.822 3.960 0.002 0.000 0.130 108 G HA3 -0.139 3.822 3.960 0.002 0.000 0.130 108 G C 0.570 175.524 174.900 0.089 0.000 1.027 108 G CA 0.068 45.188 45.100 0.034 0.000 0.705 108 G HN 0.382 nan 8.290 nan 0.000 0.496 109 K N 0.504 120.938 120.400 0.056 0.000 2.009 109 K HA -0.055 4.266 4.320 0.002 0.000 0.210 109 K C 2.575 179.219 176.600 0.073 0.000 1.049 109 K CA 1.817 58.142 56.287 0.062 0.000 0.929 109 K CB -0.234 32.290 32.500 0.040 0.000 0.714 109 K HN 0.261 nan 8.250 nan 0.000 0.440 110 S N 0.144 115.888 115.700 0.073 0.000 2.383 110 S HA -0.145 4.326 4.470 0.002 0.000 0.227 110 S C 1.724 176.358 174.600 0.057 0.000 1.026 110 S CA 0.886 59.122 58.200 0.061 0.000 0.981 110 S CB -0.310 62.924 63.200 0.057 0.000 0.818 110 S HN 0.330 nan 8.310 nan 0.000 0.472 111 Y N 2.463 122.751 120.300 -0.020 0.000 2.224 111 Y HA -0.194 4.357 4.550 0.002 0.000 0.289 111 Y C 2.464 178.339 175.900 -0.042 0.000 1.146 111 Y CA 1.837 59.919 58.100 -0.030 0.000 1.182 111 Y CB -0.673 37.770 38.460 -0.029 0.000 0.983 111 Y HN 0.170 nan 8.280 nan 0.000 0.524 112 T N 0.483 115.085 114.554 0.079 0.000 2.812 112 T HA -0.117 4.234 4.350 0.002 0.000 0.264 112 T C 1.833 176.482 174.700 -0.085 0.000 1.042 112 T CA 1.510 63.602 62.100 -0.013 0.000 1.140 112 T CB -0.116 68.782 68.868 0.050 0.000 0.870 112 T HN 0.222 nan 8.240 nan 0.000 0.445 113 M N -0.008 119.563 119.600 -0.048 0.000 2.134 113 M HA 0.228 4.709 4.480 0.002 0.000 0.262 113 M C 2.195 178.416 176.300 -0.132 0.000 1.076 113 M CA 1.475 56.736 55.300 -0.065 0.000 1.143 113 M CB -0.840 31.751 32.600 -0.014 0.000 1.346 113 M HN 0.245 nan 8.290 nan 0.000 0.421 114 M N -0.932 118.590 119.600 -0.131 0.000 2.691 114 M HA 0.338 4.819 4.480 0.002 0.000 0.261 114 M C 0.854 177.033 176.300 -0.202 0.000 1.227 114 M CA 1.098 56.297 55.300 -0.169 0.000 1.197 114 M CB 0.155 32.689 32.600 -0.111 0.000 1.294 114 M HN 0.403 nan 8.290 nan 0.000 0.508 115 G N -0.224 108.429 108.800 -0.244 0.000 2.681 115 G HA2 -0.183 3.778 3.960 0.002 0.000 0.220 115 G HA3 -0.183 3.778 3.960 0.002 0.000 0.220 115 G C -0.195 174.577 174.900 -0.215 0.000 1.353 115 G CA -0.197 44.674 45.100 -0.382 0.000 0.872 115 G HN 0.782 nan 8.290 nan 0.000 0.557 116 T N -3.018 111.419 114.554 -0.195 0.000 2.905 116 T HA 0.835 5.186 4.350 0.002 0.000 0.283 116 T C 1.762 176.420 174.700 -0.069 0.000 1.031 116 T CA 0.653 62.710 62.100 -0.071 0.000 1.002 116 T CB 1.449 70.320 68.868 0.005 0.000 1.200 116 T HN 2.242 nan 8.240 nan 0.000 0.560 117 A N 0.439 123.238 122.820 -0.035 0.000 1.908 117 A HA -0.072 4.249 4.320 0.002 0.000 0.218 117 A C 1.827 179.389 177.584 -0.036 0.000 1.181 117 A CA 1.974 53.993 52.037 -0.031 0.000 0.627 117 A CB -1.148 17.842 19.000 -0.016 0.000 0.818 117 A HN 0.847 nan 8.150 nan 0.000 0.445 118 D N -0.928 119.458 120.400 -0.023 0.000 2.249 118 D HA 0.033 4.674 4.640 0.002 0.000 0.205 118 D C 0.447 176.731 176.300 -0.027 0.000 0.962 118 D CA 0.711 54.701 54.000 -0.016 0.000 0.860 118 D CB 0.128 40.932 40.800 0.006 0.000 0.955 118 D HN 0.321 nan 8.370 nan 0.000 0.505 119 Q N 0.735 120.503 119.800 -0.053 0.000 2.907 119 Q HA 0.282 4.623 4.340 0.002 0.000 0.262 119 Q C -2.621 173.244 176.000 -0.226 0.000 0.997 119 Q CA -1.723 54.018 55.803 -0.103 0.000 0.797 119 Q CB 1.817 30.533 28.738 -0.038 0.000 1.228 119 Q HN 0.098 nan 8.270 nan 0.000 0.466 120 P HA 0.020 nan 4.420 nan 0.000 0.268 120 P C 0.432 177.579 177.300 -0.256 0.000 1.204 120 P CA 0.393 63.371 63.100 -0.202 0.000 0.768 120 P CB 0.925 32.526 31.700 -0.164 0.000 0.842 121 G N 1.742 110.378 108.800 -0.272 0.000 2.574 121 G HA2 0.206 4.167 3.960 0.002 0.000 0.248 121 G HA3 0.206 4.167 3.960 0.002 0.000 0.248 121 G C 0.965 175.745 174.900 -0.199 0.000 1.422 121 G CA -0.696 44.248 45.100 -0.260 0.000 1.051 121 G HN 0.395 nan 8.290 nan 0.000 0.560 122 L N -0.520 120.621 121.223 -0.136 0.000 2.013 122 L HA -0.130 4.211 4.340 0.002 0.000 0.212 122 L C 2.911 179.718 176.870 -0.105 0.000 1.073 122 L CA 1.084 55.893 54.840 -0.052 0.000 0.753 122 L CB -0.416 41.639 42.059 -0.006 0.000 0.890 122 L HN 0.429 nan 8.230 nan 0.000 0.432 123 I N -0.554 119.904 120.570 -0.187 0.000 2.142 123 I HA -0.206 3.965 4.170 0.002 0.000 0.240 123 I C -0.330 175.642 176.117 -0.241 0.000 1.078 123 I CA 1.393 62.520 61.300 -0.289 0.000 1.343 123 I CB -1.484 36.182 38.000 -0.558 0.000 1.046 123 I HN 0.195 nan 8.210 nan 0.000 0.405 124 P HA -0.145 nan 4.420 nan 0.000 0.215 124 P C 1.476 178.730 177.300 -0.076 0.000 1.153 124 P CA 1.586 64.655 63.100 -0.052 0.000 0.853 124 P CB -0.088 31.573 31.700 -0.065 0.000 0.788 125 R N -0.916 119.416 120.500 -0.279 0.000 2.075 125 R HA -0.037 4.303 4.340 0.002 0.000 0.232 125 R C 2.403 178.419 176.300 -0.473 0.000 1.126 125 R CA 0.915 56.669 56.100 -0.577 0.000 0.963 125 R CB -1.174 28.485 30.300 -1.069 0.000 0.858 125 R HN 0.185 nan 8.270 nan 0.000 0.435 126 L N 0.144 121.257 121.223 -0.183 0.000 2.093 126 L HA -0.217 4.124 4.340 0.002 0.000 0.208 126 L C 2.054 178.979 176.870 0.092 0.000 1.085 126 L CA 1.296 56.197 54.840 0.101 0.000 0.755 126 L CB -0.110 42.044 42.059 0.159 0.000 0.904 126 L HN 0.310 nan 8.230 nan 0.000 0.435 127 C N -1.611 117.747 119.300 0.096 0.000 2.446 127 C HA -0.129 4.332 4.460 0.002 0.000 0.277 127 C C 3.205 178.417 174.990 0.369 0.000 1.275 127 C CA 1.096 60.251 59.018 0.229 0.000 1.727 127 C CB -0.674 27.202 27.740 0.227 0.000 2.010 127 C HN 0.681 nan 8.230 nan 0.000 0.486 128 S N 0.840 116.699 115.700 0.265 0.000 2.353 128 S HA -0.096 4.375 4.470 0.002 0.000 0.222 128 S C 2.044 176.690 174.600 0.076 0.000 1.035 128 S CA 2.129 60.374 58.200 0.076 0.000 1.025 128 S CB -0.707 62.328 63.200 -0.276 0.000 0.902 128 S HN 0.631 nan 8.310 nan 0.000 0.440 129 G N 1.761 110.579 108.800 0.031 0.000 2.440 129 G HA2 -0.180 3.781 3.960 0.002 0.000 0.218 129 G HA3 -0.180 3.781 3.960 0.002 0.000 0.218 129 G C 1.396 176.353 174.900 0.094 0.000 1.154 129 G CA 1.174 46.319 45.100 0.074 0.000 0.767 129 G HN 0.505 nan 8.290 nan 0.000 0.552 130 L N -0.156 121.129 121.223 0.103 0.000 1.989 130 L HA 0.039 4.380 4.340 0.002 0.000 0.211 130 L C 2.530 179.334 176.870 -0.109 0.000 1.071 130 L CA 1.733 56.582 54.840 0.015 0.000 0.749 130 L CB -0.864 41.102 42.059 -0.155 0.000 0.890 130 L HN 0.207 nan 8.230 nan 0.000 0.431 131 F N 0.031 120.015 119.950 0.057 0.000 2.325 131 F HA -0.101 4.426 4.527 0.001 0.000 0.299 131 F C 2.564 178.361 175.800 -0.005 0.000 1.090 131 F CA 1.375 59.389 58.000 0.022 0.000 1.392 131 F CB -0.497 38.541 39.000 0.063 0.000 1.053 131 F HN 0.300 nan 8.300 nan 0.000 0.521 132 E N 0.534 120.819 120.200 0.143 0.000 2.077 132 E HA -0.257 4.094 4.350 0.002 0.000 0.193 132 E C 2.469 179.065 176.600 -0.007 0.000 0.989 132 E CA 1.277 57.709 56.400 0.054 0.000 0.800 132 E CB -0.044 29.665 29.700 0.015 0.000 0.746 132 E HN 0.310 nan 8.360 nan 0.000 0.452 133 R N -0.104 120.362 120.500 -0.057 0.000 2.062 133 R HA -0.114 4.227 4.340 0.002 0.000 0.231 133 R C 2.576 178.753 176.300 -0.205 0.000 1.136 133 R CA 2.146 58.142 56.100 -0.173 0.000 0.948 133 R CB -0.535 29.553 30.300 -0.355 0.000 0.845 133 R HN 0.343 nan 8.270 nan 0.000 0.430 134 T N -1.251 113.146 114.554 -0.263 0.000 2.759 134 T HA -0.200 4.151 4.350 0.002 0.000 0.269 134 T C 1.813 176.446 174.700 -0.113 0.000 1.042 134 T CA 1.511 63.287 62.100 -0.541 0.000 1.140 134 T CB -0.315 68.154 68.868 -0.665 0.000 0.864 134 T HN 0.396 nan 8.240 nan 0.000 0.455 135 Q N 0.884 120.689 119.800 0.008 0.000 2.297 135 Q HA 0.084 4.425 4.340 0.002 0.000 0.204 135 Q C 2.784 178.820 176.000 0.060 0.000 0.962 135 Q CA 1.529 57.380 55.803 0.079 0.000 0.879 135 Q CB -0.341 28.456 28.738 0.097 0.000 0.947 135 Q HN 0.826 nan 8.270 nan 0.000 0.462 136 K N 1.060 121.472 120.400 0.020 0.000 2.243 136 K HA -0.066 4.255 4.320 0.002 0.000 0.201 136 K C 1.331 177.961 176.600 0.050 0.000 1.051 136 K CA 1.098 57.396 56.287 0.019 0.000 0.970 136 K CB -0.056 32.434 32.500 -0.018 0.000 0.755 136 K HN 0.300 nan 8.250 nan 0.000 0.465 137 E N 0.261 120.513 120.200 0.086 0.000 2.460 137 E HA 0.033 4.384 4.350 0.002 0.000 0.200 137 E C 0.282 177.060 176.600 0.297 0.000 1.011 137 E CA -0.144 56.365 56.400 0.182 0.000 0.912 137 E CB 0.443 30.273 29.700 0.217 0.000 0.953 137 E HN 0.844 nan 8.360 nan 0.000 0.494 138 E N 2.033 122.418 120.200 0.309 0.000 2.342 138 E HA 0.289 4.640 4.350 0.002 0.000 0.257 138 E C -0.120 176.578 176.600 0.164 0.000 1.150 138 E CA -0.570 56.016 56.400 0.311 0.000 0.926 138 E CB 0.676 30.601 29.700 0.376 0.000 1.074 138 E HN 0.010 nan 8.360 nan 0.000 0.449 139 N N -2.222 116.551 118.700 0.121 0.000 3.717 139 N HA 0.061 4.802 4.740 0.002 0.000 0.239 139 N C 0.334 175.875 175.510 0.052 0.000 1.388 139 N CA -0.026 53.070 53.050 0.078 0.000 0.828 139 N CB -0.025 38.501 38.487 0.064 0.000 1.468 139 N HN 0.472 nan 8.380 nan 0.000 0.445 140 E N -0.931 119.292 120.200 0.038 0.000 2.097 140 E HA -0.176 4.175 4.350 0.002 0.000 0.196 140 E C 1.827 178.432 176.600 0.008 0.000 1.000 140 E CA 3.122 59.535 56.400 0.023 0.000 0.804 140 E CB -1.636 28.075 29.700 0.018 0.000 0.740 140 E HN 0.868 nan 8.360 nan 0.000 0.454 141 E N -0.542 119.662 120.200 0.007 0.000 2.011 141 E HA 0.224 4.575 4.350 0.002 0.000 0.191 141 E C 2.004 178.588 176.600 -0.026 0.000 0.980 141 E CA 1.129 57.524 56.400 -0.009 0.000 0.814 141 E CB -1.056 28.643 29.700 -0.002 0.000 0.775 141 E HN 1.021 nan 8.360 nan 0.000 0.454 142 Q N 0.593 120.389 119.800 -0.006 0.000 2.323 142 Q HA 0.554 4.895 4.340 0.002 0.000 0.257 142 Q C 0.197 176.148 176.000 -0.082 0.000 1.022 142 Q CA 0.021 55.813 55.803 -0.019 0.000 0.919 142 Q CB -0.071 28.716 28.738 0.081 0.000 1.220 142 Q HN 0.958 nan 8.270 nan 0.000 0.427 143 S N 0.752 116.336 115.700 -0.193 0.000 2.632 143 S HA 0.929 5.399 4.470 0.002 0.000 0.289 143 S C -0.982 173.390 174.600 -0.380 0.000 1.115 143 S CA -0.644 57.454 58.200 -0.170 0.000 0.889 143 S CB 1.322 64.500 63.200 -0.037 0.000 1.116 143 S HN 0.591 nan 8.310 nan 0.000 0.486 144 F N 0.120 120.119 119.950 0.082 0.000 2.556 144 F HA 0.687 5.215 4.527 0.002 0.000 0.314 144 F C 0.073 175.888 175.800 0.024 0.000 1.106 144 F CA -0.694 57.328 58.000 0.036 0.000 0.911 144 F CB 2.579 41.564 39.000 -0.024 0.000 1.190 144 F HN 0.642 nan 8.300 nan 0.000 0.448 145 K N 2.656 123.162 120.400 0.178 0.000 2.292 145 K HA 0.860 5.181 4.320 0.002 0.000 0.257 145 K C -1.659 174.977 176.600 0.061 0.000 0.940 145 K CA -0.585 55.765 56.287 0.105 0.000 0.811 145 K CB 1.681 34.215 32.500 0.056 0.000 1.120 145 K HN 0.503 nan 8.250 nan 0.000 0.428 146 V N 4.109 124.059 119.914 0.061 0.000 2.487 146 V HA 0.541 4.662 4.120 0.002 0.000 0.298 146 V C -0.489 175.627 176.094 0.036 0.000 1.028 146 V CA -0.733 61.573 62.300 0.010 0.000 0.860 146 V CB 1.602 33.413 31.823 -0.019 0.000 0.991 146 V HN 0.964 nan 8.190 nan 0.000 0.427 147 E N 3.106 123.300 120.200 -0.011 0.000 2.272 147 E HA 0.733 5.084 4.350 0.002 0.000 0.269 147 E C -1.616 174.942 176.600 -0.070 0.000 0.877 147 E CA -0.720 55.666 56.400 -0.023 0.000 0.755 147 E CB 3.043 32.726 29.700 -0.028 0.000 1.192 147 E HN 0.409 nan 8.360 nan 0.000 0.422 148 V N 1.754 121.610 119.914 -0.096 0.000 2.656 148 V HA 0.477 4.598 4.120 0.002 0.000 0.307 148 V C -0.501 175.469 176.094 -0.208 0.000 1.051 148 V CA -0.594 61.574 62.300 -0.220 0.000 0.893 148 V CB 2.097 33.758 31.823 -0.270 0.000 0.999 148 V HN 0.637 nan 8.190 nan 0.000 0.426 149 S N 2.822 118.362 115.700 -0.267 0.000 2.542 149 S HA 0.752 5.223 4.470 0.002 0.000 0.293 149 S C -1.730 172.766 174.600 -0.173 0.000 1.089 149 S CA -0.474 57.631 58.200 -0.158 0.000 0.961 149 S CB 1.742 64.895 63.200 -0.079 0.000 1.062 149 S HN 0.631 nan 8.310 nan 0.000 0.483 150 Y N 4.119 124.301 120.300 -0.197 0.000 2.317 150 Y HA 0.536 5.087 4.550 0.001 0.000 0.325 150 Y C -0.874 175.017 175.900 -0.014 0.000 1.066 150 Y CA -1.414 56.622 58.100 -0.108 0.000 1.203 150 Y CB 0.764 39.205 38.460 -0.031 0.000 1.127 150 Y HN 0.773 nan 8.280 nan 0.000 0.451 151 M N 3.340 122.962 119.600 0.036 0.000 2.591 151 M HA 0.666 5.147 4.480 0.002 0.000 0.306 151 M C -1.604 174.658 176.300 -0.062 0.000 1.190 151 M CA -0.841 54.432 55.300 -0.046 0.000 0.889 151 M CB 3.072 35.681 32.600 0.016 0.000 1.728 151 M HN 0.611 nan 8.290 nan 0.000 0.458 152 E N 2.699 122.861 120.200 -0.064 0.000 2.176 152 E HA 0.578 4.929 4.350 0.002 0.000 0.267 152 E C -1.839 174.790 176.600 0.049 0.000 0.893 152 E CA -0.701 55.685 56.400 -0.023 0.000 0.761 152 E CB 1.780 31.431 29.700 -0.081 0.000 1.133 152 E HN 0.842 nan 8.360 nan 0.000 0.409 153 I N 4.985 125.617 120.570 0.102 0.000 2.330 153 I HA 0.254 4.425 4.170 0.002 0.000 0.289 153 I C -1.194 174.994 176.117 0.119 0.000 1.001 153 I CA -0.929 60.445 61.300 0.123 0.000 1.193 153 I CB 0.810 38.920 38.000 0.184 0.000 1.345 153 I HN 0.543 nan 8.210 nan 0.000 0.461 154 Y N 5.523 125.797 120.300 -0.042 0.000 2.322 154 Y HA 0.335 4.886 4.550 0.002 0.000 0.324 154 Y C 0.436 176.308 175.900 -0.046 0.000 1.027 154 Y CA -0.513 57.544 58.100 -0.073 0.000 1.179 154 Y CB 1.158 39.580 38.460 -0.064 0.000 1.136 154 Y HN 0.742 nan 8.280 nan 0.000 0.449 155 N N 3.454 121.899 118.700 -0.425 0.000 2.758 155 N HA -0.204 4.537 4.740 0.002 0.000 0.248 155 N C 0.202 175.620 175.510 -0.154 0.000 1.076 155 N CA 1.164 53.995 53.050 -0.365 0.000 0.696 155 N CB -2.155 36.002 38.487 -0.551 0.000 0.979 155 N HN 0.741 nan 8.380 nan 0.000 0.550 156 E N -3.033 117.132 120.200 -0.058 0.000 3.170 156 E HA -0.196 4.155 4.350 0.002 0.000 0.284 156 E C -0.232 176.384 176.600 0.026 0.000 0.967 156 E CA 1.829 58.239 56.400 0.016 0.000 0.919 156 E CB -1.670 28.038 29.700 0.014 0.000 1.469 156 E HN 1.011 nan 8.360 nan 0.000 0.444 157 K N -0.097 120.309 120.400 0.011 0.000 2.267 157 K HA 0.653 4.974 4.320 0.002 0.000 0.246 157 K C -0.167 176.462 176.600 0.048 0.000 0.954 157 K CA -0.782 55.520 56.287 0.025 0.000 0.824 157 K CB 2.486 34.993 32.500 0.011 0.000 1.167 157 K HN -0.171 nan 8.250 nan 0.000 0.431 158 V N 2.072 122.006 119.914 0.034 0.000 2.459 158 V HA 0.433 4.554 4.120 0.002 0.000 0.295 158 V C -0.406 175.698 176.094 0.017 0.000 1.029 158 V CA -0.816 61.503 62.300 0.032 0.000 0.874 158 V CB 1.471 33.305 31.823 0.018 0.000 0.985 158 V HN 0.670 nan 8.190 nan 0.000 0.438 159 R N 2.528 123.034 120.500 0.011 0.000 2.494 159 R HA 0.400 4.741 4.340 0.002 0.000 0.305 159 R C -0.979 175.301 176.300 -0.034 0.000 0.959 159 R CA -0.645 55.449 56.100 -0.011 0.000 0.864 159 R CB 1.467 31.758 30.300 -0.015 0.000 1.159 159 R HN 0.730 nan 8.270 nan 0.000 0.446 160 D N 5.186 125.567 120.400 -0.031 0.000 2.352 160 D HA 0.069 4.710 4.640 0.002 0.000 0.245 160 D C 0.980 177.246 176.300 -0.057 0.000 1.224 160 D CA -0.066 53.913 54.000 -0.036 0.000 0.879 160 D CB 0.970 41.760 40.800 -0.016 0.000 1.057 160 D HN 0.613 nan 8.370 nan 0.000 0.491 161 L N 3.451 124.609 121.223 -0.108 0.000 2.291 161 L HA -0.054 4.287 4.340 0.002 0.000 0.214 161 L C 2.071 178.925 176.870 -0.028 0.000 1.120 161 L CA 0.469 55.222 54.840 -0.145 0.000 0.799 161 L CB -0.006 41.795 42.059 -0.429 0.000 0.925 161 L HN 0.443 nan 8.230 nan 0.000 0.446 162 L N -1.232 120.003 121.223 0.020 0.000 2.375 162 L HA 0.073 4.414 4.340 0.002 0.000 0.215 162 L C 0.317 177.200 176.870 0.021 0.000 1.108 162 L CA 0.519 55.390 54.840 0.052 0.000 0.830 162 L CB 0.079 42.173 42.059 0.059 0.000 0.959 162 L HN 0.138 nan 8.230 nan 0.000 0.457 163 D N 0.386 120.789 120.400 0.005 0.000 2.668 163 D HA 0.186 4.827 4.640 0.002 0.000 0.247 163 D C -2.611 173.685 176.300 -0.007 0.000 1.268 163 D CA -1.244 52.756 54.000 0.000 0.000 0.842 163 D CB 1.422 42.223 40.800 0.002 0.000 1.399 163 D HN -0.087 nan 8.370 nan 0.000 0.530 164 P HA 0.298 nan 4.420 nan 0.000 0.286 164 P C -0.139 177.154 177.300 -0.012 0.000 1.261 164 P CA -0.525 62.564 63.100 -0.018 0.000 0.821 164 P CB 1.809 33.493 31.700 -0.027 0.000 1.013 165 K N 0.856 121.249 120.400 -0.011 0.000 2.230 165 K HA 0.369 4.690 4.320 0.002 0.000 0.253 165 K C 1.163 177.758 176.600 -0.009 0.000 1.008 165 K CA -0.243 56.039 56.287 -0.007 0.000 0.910 165 K CB 0.094 32.591 32.500 -0.005 0.000 0.994 165 K HN 0.562 nan 8.250 nan 0.000 0.495 166 G N -0.379 108.417 108.800 -0.007 0.000 2.606 166 G HA2 0.339 4.300 3.960 0.002 0.000 0.252 166 G HA3 0.339 4.300 3.960 0.002 0.000 0.252 166 G C 0.388 175.283 174.900 -0.007 0.000 1.206 166 G CA 0.202 45.297 45.100 -0.008 0.000 0.861 166 G HN 0.845 nan 8.290 nan 0.000 0.561 167 S N -1.613 114.081 115.700 -0.009 0.000 3.587 167 S HA 0.175 4.646 4.470 0.002 0.000 0.337 167 S C 1.817 176.414 174.600 -0.005 0.000 1.119 167 S CA 2.011 60.207 58.200 -0.007 0.000 0.976 167 S CB -2.231 60.967 63.200 -0.003 0.000 0.922 167 S HN 2.798 nan 8.310 nan 0.000 0.503 168 R N -1.644 118.849 120.500 -0.012 0.000 3.946 168 R HA -0.232 4.109 4.340 0.002 0.000 0.329 168 R C 0.358 176.662 176.300 0.007 0.000 1.209 168 R CA 2.664 58.757 56.100 -0.011 0.000 0.909 168 R CB -2.749 27.541 30.300 -0.017 0.000 1.355 168 R HN 1.540 nan 8.270 nan 0.000 0.539 169 Q N 0.409 120.212 119.800 0.005 0.000 2.428 169 Q HA 0.402 4.743 4.340 0.002 0.000 0.276 169 Q C 1.079 177.084 176.000 0.009 0.000 1.059 169 Q CA 0.857 56.665 55.803 0.009 0.000 0.923 169 Q CB 0.756 29.497 28.738 0.004 0.000 1.283 169 Q HN 0.833 nan 8.270 nan 0.000 0.447 170 T N -1.699 112.862 114.554 0.011 0.000 2.938 170 T HA 0.707 5.058 4.350 0.002 0.000 0.285 170 T C -0.331 174.369 174.700 -0.001 0.000 1.028 170 T CA -0.996 61.110 62.100 0.010 0.000 1.005 170 T CB 0.732 69.611 68.868 0.020 0.000 1.157 170 T HN 0.382 nan 8.240 nan 0.000 0.550 171 L N 0.690 121.910 121.223 -0.006 0.000 2.325 171 L HA 0.692 5.033 4.340 0.002 0.000 0.278 171 L C 0.781 177.632 176.870 -0.032 0.000 1.023 171 L CA -1.316 53.513 54.840 -0.018 0.000 0.811 171 L CB 1.034 43.081 42.059 -0.018 0.000 1.249 171 L HN 1.004 nan 8.230 nan 0.000 0.431 172 K N 2.063 122.434 120.400 -0.048 0.000 2.350 172 K HA 0.431 4.752 4.320 0.002 0.000 0.279 172 K C -0.363 176.158 176.600 -0.131 0.000 1.027 172 K CA -0.359 55.886 56.287 -0.069 0.000 0.969 172 K CB 0.526 32.984 32.500 -0.070 0.000 0.954 172 K HN 0.408 nan 8.250 nan 0.000 0.474 173 V N 5.481 125.325 119.914 -0.116 0.000 2.339 173 V HA 0.235 4.356 4.120 0.002 0.000 0.261 173 V C 0.601 176.539 176.094 -0.259 0.000 1.058 173 V CA -0.579 61.603 62.300 -0.196 0.000 0.897 173 V CB -0.090 31.693 31.823 -0.068 0.000 1.052 173 V HN 0.874 nan 8.190 nan 0.000 0.480 174 R N 2.920 123.083 120.500 -0.562 0.000 2.531 174 R HA 0.772 5.113 4.340 0.002 0.000 0.260 174 R C 0.107 176.075 176.300 -0.554 0.000 1.144 174 R CA -0.178 55.591 56.100 -0.551 0.000 1.171 174 R CB 0.663 30.572 30.300 -0.651 0.000 1.199 174 R HN 0.704 nan 8.270 nan 0.000 0.594 175 E N 0.807 120.873 120.200 -0.223 0.000 2.263 175 E HA 0.229 4.580 4.350 0.002 0.000 0.268 175 E C -1.232 175.412 176.600 0.074 0.000 0.884 175 E CA -0.778 55.612 56.400 -0.017 0.000 0.766 175 E CB 0.993 30.826 29.700 0.222 0.000 1.196 175 E HN 0.510 nan 8.360 nan 0.000 0.416 176 H N 1.455 120.676 119.070 0.251 0.000 2.683 176 H HA 0.211 4.768 4.556 0.002 0.000 0.339 176 H C 1.080 176.481 175.328 0.123 0.000 1.081 176 H CA 0.111 56.252 56.048 0.155 0.000 1.432 176 H CB 1.809 31.614 29.762 0.072 0.000 1.462 176 H HN 0.590 nan 8.280 nan 0.000 0.557 177 S N 2.487 118.320 115.700 0.221 0.000 2.387 177 S HA -0.159 4.312 4.470 0.002 0.000 0.230 177 S C 2.074 176.754 174.600 0.133 0.000 1.035 177 S CA 1.623 59.912 58.200 0.149 0.000 1.014 177 S CB -0.043 63.221 63.200 0.106 0.000 0.836 177 S HN 0.679 nan 8.310 nan 0.000 0.466 178 V N -0.024 119.964 119.914 0.122 0.000 3.090 178 V HA 0.397 4.518 4.120 0.002 0.000 0.237 178 V C 1.777 177.928 176.094 0.095 0.000 1.209 178 V CA 0.304 62.658 62.300 0.090 0.000 1.209 178 V CB -0.398 31.453 31.823 0.047 0.000 0.971 178 V HN 0.280 nan 8.190 nan 0.000 0.477 179 L N 0.797 122.076 121.223 0.094 0.000 2.465 179 L HA 0.403 4.743 4.340 0.002 0.000 0.224 179 L C 1.282 178.206 176.870 0.090 0.000 1.145 179 L CA 0.965 55.843 54.840 0.062 0.000 0.834 179 L CB -0.609 41.443 42.059 -0.012 0.000 0.944 179 L HN 0.784 nan 8.230 nan 0.000 0.451 180 G N -0.250 108.636 108.800 0.143 0.000 2.466 180 G HA2 -0.140 3.821 3.960 0.002 0.000 0.316 180 G HA3 -0.140 3.821 3.960 0.002 0.000 0.316 180 G C -2.941 171.889 174.900 -0.116 0.000 1.270 180 G CA -0.797 44.329 45.100 0.044 0.000 0.982 180 G HN -0.056 nan 8.290 nan 0.000 0.506 181 P HA 0.560 nan 4.420 nan 0.000 0.277 181 P C -1.198 175.902 177.300 -0.334 0.000 1.240 181 P CA -0.044 62.555 63.100 -0.835 0.000 0.798 181 P CB 0.786 31.325 31.700 -1.936 0.000 0.979 182 Y N -1.458 118.620 120.300 -0.369 0.000 2.513 182 Y HA 0.525 5.076 4.550 0.002 0.000 0.340 182 Y C -1.211 174.587 175.900 -0.171 0.000 1.055 182 Y CA -1.651 56.318 58.100 -0.220 0.000 1.020 182 Y CB 0.522 38.894 38.460 -0.148 0.000 1.301 182 Y HN 0.008 nan 8.280 nan 0.000 0.453 183 V N 3.446 123.316 119.914 -0.075 0.000 2.405 183 V HA 0.061 4.182 4.120 0.002 0.000 0.264 183 V C -0.097 175.992 176.094 -0.008 0.000 1.048 183 V CA -0.036 62.203 62.300 -0.102 0.000 0.966 183 V CB 0.383 32.183 31.823 -0.039 0.000 1.015 183 V HN 0.783 nan 8.190 nan 0.000 0.477 184 D N 4.502 124.835 120.400 -0.111 0.000 2.363 184 D HA 0.376 5.017 4.640 0.002 0.000 0.263 184 D C 1.120 177.444 176.300 0.039 0.000 1.258 184 D CA 1.489 55.506 54.000 0.029 0.000 0.907 184 D CB 0.650 41.414 40.800 -0.060 0.000 1.107 184 D HN 0.903 nan 8.370 nan 0.000 0.495 185 G N 3.141 111.985 108.800 0.072 0.000 2.157 185 G HA2 -0.260 3.701 3.960 0.002 0.000 0.239 185 G HA3 -0.260 3.701 3.960 0.002 0.000 0.239 185 G C 0.241 175.157 174.900 0.026 0.000 0.982 185 G CA 0.100 45.224 45.100 0.040 0.000 0.650 185 G HN 0.572 nan 8.290 nan 0.000 0.527 186 L N 2.862 124.103 121.223 0.030 0.000 2.410 186 L HA 0.609 4.950 4.340 0.002 0.000 0.273 186 L C 1.221 178.098 176.870 0.012 0.000 1.144 186 L CA 0.278 55.128 54.840 0.016 0.000 0.863 186 L CB 0.727 42.796 42.059 0.016 0.000 1.140 186 L HN 0.705 nan 8.230 nan 0.000 0.463 187 S N 4.432 120.135 115.700 0.004 0.000 2.568 187 S HA 0.225 4.696 4.470 0.002 0.000 0.282 187 S C -0.041 174.553 174.600 -0.010 0.000 1.338 187 S CA -0.463 57.736 58.200 -0.001 0.000 1.045 187 S CB 0.494 63.693 63.200 -0.001 0.000 0.873 187 S HN 0.701 nan 8.310 nan 0.000 0.516 188 K N 2.685 123.076 120.400 -0.014 0.000 2.756 188 K HA 0.363 4.684 4.320 0.002 0.000 0.218 188 K C -1.448 175.138 176.600 -0.023 0.000 1.057 188 K CA -0.297 55.974 56.287 -0.027 0.000 1.056 188 K CB 0.353 32.839 32.500 -0.022 0.000 1.235 188 K HN 0.745 nan 8.250 nan 0.000 0.547 189 L N 2.862 124.068 121.223 -0.029 0.000 2.290 189 L HA 0.448 4.789 4.340 0.002 0.000 0.284 189 L C 0.376 177.242 176.870 -0.006 0.000 1.078 189 L CA -0.652 54.179 54.840 -0.016 0.000 0.815 189 L CB 1.510 43.560 42.059 -0.015 0.000 1.162 189 L HN 0.570 nan 8.230 nan 0.000 0.435 190 A N 4.406 127.231 122.820 0.007 0.000 2.354 190 A HA 0.552 4.873 4.320 0.002 0.000 0.281 190 A C -0.189 177.421 177.584 0.043 0.000 1.174 190 A CA -0.429 51.624 52.037 0.028 0.000 0.828 190 A CB 0.249 19.265 19.000 0.026 0.000 1.099 190 A HN 0.549 nan 8.150 nan 0.000 0.516 191 V N 1.069 121.037 119.914 0.089 0.000 2.680 191 V HA 0.823 4.944 4.120 0.002 0.000 0.309 191 V C 0.409 176.618 176.094 0.192 0.000 1.052 191 V CA 0.192 62.552 62.300 0.100 0.000 0.908 191 V CB 1.360 33.254 31.823 0.117 0.000 1.001 191 V HN 1.047 nan 8.190 nan 0.000 0.431 192 T N -1.109 113.460 114.554 0.024 0.000 3.145 192 T HA 0.524 4.875 4.350 0.002 0.000 0.281 192 T C 0.364 174.898 174.700 -0.277 0.000 1.003 192 T CA 0.387 62.523 62.100 0.060 0.000 0.901 192 T CB -0.530 68.365 68.868 0.044 0.000 1.112 192 T HN 1.734 nan 8.240 nan 0.000 0.535 193 S N -0.781 114.354 115.700 -0.942 0.000 2.627 193 S HA 0.373 4.844 4.470 0.002 0.000 0.268 193 S C 0.022 173.874 174.600 -1.248 0.000 1.130 193 S CA -0.831 56.683 58.200 -1.143 0.000 0.819 193 S CB 0.495 63.451 63.200 -0.407 0.000 1.100 193 S HN 0.029 nan 8.310 nan 0.000 0.465 194 Y N 1.681 121.506 120.300 -0.791 0.000 2.181 194 Y HA -0.027 4.524 4.550 0.001 0.000 0.288 194 Y C 2.733 178.497 175.900 -0.226 0.000 1.146 194 Y CA 3.202 61.099 58.100 -0.338 0.000 1.164 194 Y CB -0.904 37.483 38.460 -0.121 0.000 0.982 194 Y HN 0.961 nan 8.280 nan 0.000 0.515 195 K N 0.154 120.472 120.400 -0.135 0.000 2.063 195 K HA -0.205 4.116 4.320 0.002 0.000 0.208 195 K C 1.715 178.196 176.600 -0.199 0.000 1.048 195 K CA 2.057 58.271 56.287 -0.121 0.000 0.928 195 K CB -1.303 31.163 32.500 -0.057 0.000 0.713 195 K HN 0.494 nan 8.250 nan 0.000 0.442 196 D N 0.027 120.290 120.400 -0.229 0.000 2.104 196 D HA -0.095 4.546 4.640 0.002 0.000 0.194 196 D C 1.778 177.974 176.300 -0.172 0.000 0.994 196 D CA 1.298 55.192 54.000 -0.176 0.000 0.830 196 D CB -0.159 40.536 40.800 -0.175 0.000 0.959 196 D HN 0.467 nan 8.370 nan 0.000 0.452 197 I N 0.414 120.836 120.570 -0.245 0.000 2.439 197 I HA -0.174 3.997 4.170 0.002 0.000 0.251 197 I C 2.167 178.135 176.117 -0.249 0.000 1.139 197 I CA 0.894 62.097 61.300 -0.161 0.000 1.438 197 I CB 0.099 38.071 38.000 -0.047 0.000 1.085 197 I HN -0.009 nan 8.210 nan 0.000 0.427 198 E N 0.427 120.350 120.200 -0.462 0.000 2.077 198 E HA -0.255 4.096 4.350 0.002 0.000 0.193 198 E C 2.202 178.701 176.600 -0.168 0.000 0.989 198 E CA 1.672 57.825 56.400 -0.411 0.000 0.800 198 E CB -0.031 29.422 29.700 -0.413 0.000 0.746 198 E HN 0.583 nan 8.360 nan 0.000 0.452 199 S N 0.320 115.946 115.700 -0.124 0.000 2.419 199 S HA -0.122 4.349 4.470 0.002 0.000 0.233 199 S C 2.014 176.604 174.600 -0.017 0.000 1.016 199 S CA 0.790 58.957 58.200 -0.056 0.000 0.974 199 S CB -0.386 62.785 63.200 -0.049 0.000 0.786 199 S HN 0.289 nan 8.310 nan 0.000 0.492 200 L N 0.100 121.317 121.223 -0.011 0.000 2.068 200 L HA 0.065 4.406 4.340 0.002 0.000 0.204 200 L C 2.927 179.872 176.870 0.125 0.000 1.076 200 L CA 1.176 56.052 54.840 0.060 0.000 0.753 200 L CB -0.617 41.476 42.059 0.058 0.000 0.910 200 L HN 0.304 nan 8.230 nan 0.000 0.439 201 M N 0.221 119.862 119.600 0.067 0.000 2.082 201 M HA -0.259 4.222 4.480 0.002 0.000 0.258 201 M C 2.777 179.115 176.300 0.064 0.000 1.069 201 M CA 2.401 57.705 55.300 0.007 0.000 1.102 201 M CB -0.801 31.701 32.600 -0.165 0.000 1.336 201 M HN 0.466 nan 8.290 nan 0.000 0.404 202 S N 0.069 115.782 115.700 0.022 0.000 2.356 202 S HA -0.219 4.252 4.470 0.002 0.000 0.223 202 S C 1.854 176.490 174.600 0.059 0.000 1.032 202 S CA 2.063 60.279 58.200 0.028 0.000 1.005 202 S CB -0.571 62.630 63.200 0.001 0.000 0.867 202 S HN 0.442 nan 8.310 nan 0.000 0.449 203 E N 1.162 121.402 120.200 0.067 0.000 2.077 203 E HA 0.007 4.358 4.350 0.002 0.000 0.193 203 E C 2.027 178.690 176.600 0.105 0.000 0.989 203 E CA 1.632 58.074 56.400 0.069 0.000 0.800 203 E CB -0.956 28.779 29.700 0.058 0.000 0.746 203 E HN 0.428 nan 8.360 nan 0.000 0.452 204 G N 0.410 109.339 108.800 0.215 0.000 2.421 204 G HA2 -0.276 3.685 3.960 0.002 0.000 0.216 204 G HA3 -0.276 3.685 3.960 0.002 0.000 0.216 204 G C 1.565 176.573 174.900 0.180 0.000 1.171 204 G CA 0.829 46.100 45.100 0.284 0.000 0.775 204 G HN 0.235 nan 8.290 nan 0.000 0.543 205 N N 0.952 119.801 118.700 0.249 0.000 2.244 205 N HA -0.084 4.657 4.740 0.002 0.000 0.183 205 N C 2.483 178.025 175.510 0.055 0.000 1.016 205 N CA 1.651 54.787 53.050 0.144 0.000 0.866 205 N CB -0.366 38.192 38.487 0.119 0.000 0.980 205 N HN 0.494 nan 8.380 nan 0.000 0.430 206 K N 1.061 121.489 120.400 0.046 0.000 2.032 206 K HA -0.016 4.305 4.320 0.002 0.000 0.209 206 K C 2.389 178.987 176.600 -0.004 0.000 1.048 206 K CA 1.731 58.028 56.287 0.017 0.000 0.927 206 K CB -1.208 31.302 32.500 0.017 0.000 0.712 206 K HN 0.193 nan 8.250 nan 0.000 0.441 207 S N 0.239 115.934 115.700 -0.009 0.000 2.419 207 S HA -0.028 4.442 4.470 0.002 0.000 0.233 207 S C 1.219 175.779 174.600 -0.067 0.000 1.016 207 S CA 0.485 58.661 58.200 -0.040 0.000 0.974 207 S CB -0.167 63.002 63.200 -0.052 0.000 0.786 207 S HN 0.598 nan 8.310 nan 0.000 0.492 219 S N 0.995 116.599 115.700 -0.161 0.000 2.423 219 S HA 0.022 4.493 4.470 0.002 0.000 0.231 219 S C 2.214 176.769 174.600 -0.074 0.000 1.014 219 S CA 2.260 60.391 58.200 -0.115 0.000 0.965 219 S CB -0.508 62.648 63.200 -0.073 0.000 0.785 219 S HN 1.137 nan 8.310 nan 0.000 0.495 220 S N -0.523 115.137 115.700 -0.066 0.000 2.593 220 S HA 0.361 4.832 4.470 0.002 0.000 0.217 220 S C 1.337 175.914 174.600 -0.039 0.000 0.966 220 S CA 0.629 58.804 58.200 -0.043 0.000 0.914 220 S CB -0.049 63.129 63.200 -0.038 0.000 0.776 220 S HN 0.718 nan 8.310 nan 0.000 0.523 221 R N 0.634 121.108 120.500 -0.043 0.000 2.565 221 R HA 0.582 4.923 4.340 0.002 0.000 0.347 221 R C 0.537 176.871 176.300 0.057 0.000 1.010 221 R CA 0.257 56.371 56.100 0.024 0.000 1.126 221 R CB -0.529 29.841 30.300 0.117 0.000 1.331 221 R HN 0.684 nan 8.270 nan 0.000 0.552 222 S N -0.664 115.012 115.700 -0.040 0.000 2.627 222 S HA 0.642 5.113 4.470 0.002 0.000 0.283 222 S C -1.111 173.423 174.600 -0.111 0.000 1.127 222 S CA -0.885 57.270 58.200 -0.075 0.000 0.863 222 S CB 1.211 64.410 63.200 -0.001 0.000 1.121 222 S HN 0.359 nan 8.310 nan 0.000 0.479 223 H N 0.742 119.875 119.070 0.104 0.000 2.517 223 H HA 0.683 5.240 4.556 0.002 0.000 0.317 223 H C -0.058 175.329 175.328 0.098 0.000 1.080 223 H CA -0.318 55.794 56.048 0.107 0.000 1.301 223 H CB 1.183 31.027 29.762 0.137 0.000 1.425 223 H HN 0.904 nan 8.280 nan 0.000 0.471 224 A N 3.842 126.798 122.820 0.226 0.000 2.260 224 A HA 0.482 4.803 4.320 0.002 0.000 0.314 224 A C -0.259 177.494 177.584 0.281 0.000 1.257 224 A CA -0.623 51.525 52.037 0.186 0.000 0.871 224 A CB 0.454 19.554 19.000 0.166 0.000 1.166 224 A HN 0.452 nan 8.150 nan 0.000 0.522 225 V N 3.381 123.464 119.914 0.282 0.000 2.378 225 V HA 0.318 4.439 4.120 0.002 0.000 0.288 225 V C -0.872 175.467 176.094 0.408 0.000 1.016 225 V CA -0.237 62.233 62.300 0.283 0.000 0.840 225 V CB 0.898 32.833 31.823 0.186 0.000 0.994 225 V HN 0.778 nan 8.190 nan 0.000 0.431 226 F N 5.552 125.616 119.950 0.190 0.000 2.361 226 F HA 0.540 5.068 4.527 0.002 0.000 0.364 226 F C 0.189 175.989 175.800 -0.000 0.000 1.120 226 F CA -0.325 57.705 58.000 0.051 0.000 1.102 226 F CB 0.734 39.601 39.000 -0.222 0.000 1.183 226 F HN 0.361 nan 8.300 nan 0.000 0.476 227 K N 7.591 127.833 120.400 -0.263 0.000 2.323 227 K HA 0.582 4.903 4.320 0.002 0.000 0.259 227 K C -1.382 175.080 176.600 -0.230 0.000 0.947 227 K CA -0.572 55.626 56.287 -0.149 0.000 0.819 227 K CB 1.116 33.570 32.500 -0.077 0.000 1.109 227 K HN 0.691 nan 8.250 nan 0.000 0.429 228 I N 2.983 123.491 120.570 -0.103 0.000 2.378 228 I HA 0.220 4.391 4.170 0.002 0.000 0.291 228 I C -0.461 175.611 176.117 -0.075 0.000 0.992 228 I CA -0.660 60.586 61.300 -0.090 0.000 1.154 228 I CB 2.275 40.263 38.000 -0.021 0.000 1.315 228 I HN 0.513 nan 8.210 nan 0.000 0.448 229 T N 7.095 121.602 114.554 -0.079 0.000 2.772 229 T HA 0.415 4.766 4.350 0.002 0.000 0.288 229 T C -0.596 174.056 174.700 -0.080 0.000 0.994 229 T CA -0.335 61.724 62.100 -0.069 0.000 0.951 229 T CB 1.058 69.894 68.868 -0.053 0.000 0.933 229 T HN 0.209 nan 8.240 nan 0.000 0.447 230 L N 4.521 125.682 121.223 -0.103 0.000 2.276 230 L HA 0.534 4.875 4.340 0.002 0.000 0.286 230 L C -0.275 176.565 176.870 -0.050 0.000 1.024 230 L CA 0.063 54.825 54.840 -0.130 0.000 0.826 230 L CB 0.847 42.733 42.059 -0.288 0.000 1.211 230 L HN 0.521 nan 8.230 nan 0.000 0.422 231 T N 4.291 118.852 114.554 0.011 0.000 2.756 231 T HA 0.300 4.651 4.350 0.002 0.000 0.290 231 T C -1.022 173.741 174.700 0.104 0.000 0.985 231 T CA -0.121 62.000 62.100 0.035 0.000 0.955 231 T CB 0.141 69.013 68.868 0.006 0.000 0.930 231 T HN 0.489 nan 8.240 nan 0.000 0.451 232 H N 2.308 121.345 119.070 -0.054 0.000 2.504 232 H HA 0.535 5.092 4.556 0.002 0.000 0.322 232 H C -0.682 174.519 175.328 -0.213 0.000 1.055 232 H CA -0.468 55.464 56.048 -0.194 0.000 1.231 232 H CB 0.692 30.429 29.762 -0.042 0.000 1.417 232 H HN 0.452 nan 8.280 nan 0.000 0.472 233 T N 5.327 119.763 114.554 -0.196 0.000 2.807 233 T HA 0.673 5.024 4.350 0.002 0.000 0.279 233 T C 0.235 174.754 174.700 -0.302 0.000 0.993 233 T CA -0.082 61.868 62.100 -0.250 0.000 0.970 233 T CB 0.916 69.705 68.868 -0.132 0.000 0.950 233 T HN 0.571 nan 8.240 nan 0.000 0.441 242 S N -0.387 115.285 115.700 -0.046 0.000 2.578 242 S HA 0.819 5.289 4.470 0.002 0.000 0.301 242 S C 0.222 174.779 174.600 -0.071 0.000 1.091 242 S CA -0.216 57.948 58.200 -0.061 0.000 1.032 242 S CB 1.427 64.594 63.200 -0.056 0.000 1.064 242 S HN 1.913 nan 8.310 nan 0.000 0.508 243 G N 0.080 108.822 108.800 -0.097 0.000 2.733 243 G HA2 0.590 4.551 3.960 0.002 0.000 0.297 243 G HA3 0.590 4.551 3.960 0.002 0.000 0.297 243 G C -1.683 173.131 174.900 -0.144 0.000 1.422 243 G CA -0.363 44.672 45.100 -0.108 0.000 0.942 243 G HN 0.784 nan 8.290 nan 0.000 0.510 244 E N 0.998 121.123 120.200 -0.126 0.000 2.241 244 E HA 0.445 4.796 4.350 0.002 0.000 0.263 244 E C -0.968 175.565 176.600 -0.112 0.000 0.882 244 E CA -0.719 55.606 56.400 -0.127 0.000 0.769 244 E CB 1.480 31.126 29.700 -0.090 0.000 1.185 244 E HN 0.292 nan 8.360 nan 0.000 0.415 245 K N 2.591 122.924 120.400 -0.111 0.000 2.164 245 K HA 0.524 4.845 4.320 0.002 0.000 0.258 245 K C -1.140 175.442 176.600 -0.029 0.000 0.951 245 K CA -0.920 55.328 56.287 -0.066 0.000 0.844 245 K CB 2.211 34.700 32.500 -0.019 0.000 1.099 245 K HN 0.283 nan 8.250 nan 0.000 0.435 246 V N 1.541 121.418 119.914 -0.061 0.000 2.525 246 V HA 0.463 4.583 4.120 0.002 0.000 0.299 246 V C -0.072 175.985 176.094 -0.061 0.000 1.034 246 V CA -0.902 61.367 62.300 -0.053 0.000 0.863 246 V CB 1.832 33.619 31.823 -0.060 0.000 0.999 246 V HN 0.939 nan 8.190 nan 0.000 0.423 247 G N 3.599 112.369 108.800 -0.049 0.000 2.470 247 G HA2 0.694 4.655 3.960 0.002 0.000 0.320 247 G HA3 0.694 4.655 3.960 0.002 0.000 0.320 247 G C -0.975 173.898 174.900 -0.045 0.000 1.245 247 G CA -0.675 44.404 45.100 -0.036 0.000 0.935 247 G HN 0.598 nan 8.290 nan 0.000 0.476 248 K N 1.653 122.043 120.400 -0.018 0.000 2.221 248 K HA 0.580 4.901 4.320 0.002 0.000 0.258 248 K C -0.810 175.788 176.600 -0.004 0.000 0.944 248 K CA -0.533 55.742 56.287 -0.019 0.000 0.823 248 K CB 2.521 35.014 32.500 -0.011 0.000 1.113 248 K HN 0.277 nan 8.250 nan 0.000 0.431 249 L N 1.733 122.948 121.223 -0.012 0.000 2.356 249 L HA 0.409 4.750 4.340 0.002 0.000 0.277 249 L C -0.702 176.170 176.870 0.003 0.000 0.996 249 L CA -0.636 54.205 54.840 0.001 0.000 0.822 249 L CB 2.148 44.215 42.059 0.013 0.000 1.256 249 L HN 0.559 nan 8.230 nan 0.000 0.413 250 S N 4.527 120.214 115.700 -0.021 0.000 2.596 250 S HA 0.643 5.114 4.470 0.002 0.000 0.318 250 S C -0.524 174.020 174.600 -0.093 0.000 1.097 250 S CA -0.522 57.659 58.200 -0.032 0.000 1.080 250 S CB 1.105 64.281 63.200 -0.041 0.000 0.991 250 S HN 0.361 nan 8.310 nan 0.000 0.471 251 L N 3.501 124.729 121.223 0.008 0.000 2.294 251 L HA 0.632 4.973 4.340 0.002 0.000 0.283 251 L C -0.841 176.046 176.870 0.027 0.000 1.015 251 L CA -0.811 54.018 54.840 -0.018 0.000 0.831 251 L CB 1.139 43.216 42.059 0.031 0.000 1.217 251 L HN 0.283 nan 8.230 nan 0.000 0.420 252 V N 1.444 121.329 119.914 -0.049 0.000 2.417 252 V HA 0.287 4.408 4.120 0.002 0.000 0.291 252 V C -0.547 175.635 176.094 0.146 0.000 1.024 252 V CA -0.444 61.903 62.300 0.078 0.000 0.861 252 V CB 2.093 33.972 31.823 0.094 0.000 0.985 252 V HN 0.619 nan 8.190 nan 0.000 0.436 253 D N 5.013 125.521 120.400 0.179 0.000 2.473 253 D HA 0.375 5.016 4.640 0.002 0.000 0.226 253 D C -0.117 176.301 176.300 0.198 0.000 1.089 253 D CA -0.190 53.907 54.000 0.162 0.000 0.883 253 D CB 0.643 41.527 40.800 0.140 0.000 1.029 253 D HN 0.380 nan 8.370 nan 0.000 0.517 254 L N 1.759 123.102 121.223 0.199 0.000 2.464 254 L HA 0.368 4.709 4.340 0.002 0.000 0.264 254 L C 1.155 178.167 176.870 0.237 0.000 1.199 254 L CA -0.759 54.245 54.840 0.274 0.000 0.818 254 L CB 0.568 42.701 42.059 0.123 0.000 1.102 254 L HN 0.389 nan 8.230 nan 0.000 0.473 255 A N 1.359 124.404 122.820 0.375 0.000 2.483 255 A HA 0.395 4.716 4.320 0.002 0.000 0.238 255 A C 0.685 178.247 177.584 -0.038 0.000 1.070 255 A CA 0.077 52.148 52.037 0.055 0.000 0.770 255 A CB -0.106 18.822 19.000 -0.121 0.000 1.008 255 A HN 0.822 nan 8.150 nan 0.000 0.497 256 G N 0.667 109.422 108.800 -0.075 0.000 2.287 256 G HA2 0.273 4.234 3.960 0.002 0.000 0.235 256 G HA3 0.273 4.234 3.960 0.002 0.000 0.235 256 G C 1.022 175.810 174.900 -0.186 0.000 1.258 256 G CA 0.367 45.387 45.100 -0.133 0.000 0.884 256 G HN 1.487 nan 8.290 nan 0.000 0.518 257 S N 0.623 116.138 115.700 -0.308 0.000 2.528 257 S HA 0.026 4.497 4.470 0.002 0.000 0.219 257 S C 1.005 175.513 174.600 -0.154 0.000 0.985 257 S CA 0.373 58.365 58.200 -0.345 0.000 0.914 257 S CB -0.084 62.686 63.200 -0.718 0.000 0.776 257 S HN 0.834 nan 8.310 nan 0.000 0.526 258 E N 2.048 122.181 120.200 -0.112 0.000 2.422 258 E HA 0.293 4.644 4.350 0.002 0.000 0.260 258 E C 0.368 176.951 176.600 -0.029 0.000 1.108 258 E CA -0.172 56.196 56.400 -0.054 0.000 0.943 258 E CB 0.215 29.890 29.700 -0.042 0.000 0.961 258 E HN 0.439 nan 8.360 nan 0.000 0.443 276 I N 1.210 121.772 120.570 -0.013 0.000 2.194 276 I HA -0.138 4.033 4.170 0.002 0.000 0.246 276 I C 2.157 178.308 176.117 0.056 0.000 1.093 276 I CA 2.752 64.056 61.300 0.007 0.000 1.355 276 I CB -1.238 36.748 38.000 -0.024 0.000 1.046 276 I HN 0.719 nan 8.210 nan 0.000 0.413 277 N N 1.026 119.748 118.700 0.037 0.000 2.120 277 N HA -0.235 4.506 4.740 0.002 0.000 0.188 277 N C 2.161 177.715 175.510 0.073 0.000 1.024 277 N CA 2.541 55.623 53.050 0.054 0.000 0.852 277 N CB -0.193 38.317 38.487 0.039 0.000 1.003 277 N HN 0.671 nan 8.380 nan 0.000 0.424 278 K N 0.989 121.422 120.400 0.056 0.000 2.032 278 K HA -0.120 4.201 4.320 0.002 0.000 0.209 278 K C 2.387 179.031 176.600 0.074 0.000 1.048 278 K CA 2.055 58.374 56.287 0.053 0.000 0.927 278 K CB -1.483 31.036 32.500 0.031 0.000 0.712 278 K HN 0.623 nan 8.250 nan 0.000 0.441 279 S N 1.035 116.797 115.700 0.104 0.000 2.368 279 S HA -0.077 4.394 4.470 0.002 0.000 0.225 279 S C 2.244 176.915 174.600 0.117 0.000 1.030 279 S CA 1.365 59.645 58.200 0.132 0.000 0.999 279 S CB -0.456 62.888 63.200 0.240 0.000 0.844 279 S HN 0.442 nan 8.310 nan 0.000 0.459 280 L N 1.366 122.680 121.223 0.152 0.000 2.046 280 L HA -0.103 4.238 4.340 0.002 0.000 0.208 280 L C 3.013 180.029 176.870 0.243 0.000 1.077 280 L CA 1.659 56.606 54.840 0.178 0.000 0.747 280 L CB -1.457 40.700 42.059 0.164 0.000 0.896 280 L HN 0.383 nan 8.230 nan 0.000 0.432 281 T N -1.136 113.528 114.554 0.183 0.000 2.652 281 T HA -0.196 4.155 4.350 0.002 0.000 0.267 281 T C 1.880 176.619 174.700 0.066 0.000 1.039 281 T CA 2.024 64.212 62.100 0.147 0.000 1.153 281 T CB -0.476 68.447 68.868 0.090 0.000 0.863 281 T HN 0.348 nan 8.240 nan 0.000 0.428 282 T N 2.560 117.138 114.554 0.040 0.000 2.720 282 T HA -0.083 4.268 4.350 0.002 0.000 0.268 282 T C 1.900 176.567 174.700 -0.054 0.000 1.037 282 T CA 1.048 63.142 62.100 -0.011 0.000 1.144 282 T CB -0.547 68.323 68.868 0.002 0.000 0.864 282 T HN 0.127 nan 8.240 nan 0.000 0.444 283 L N 1.609 122.811 121.223 -0.036 0.000 2.046 283 L HA 0.096 4.437 4.340 0.002 0.000 0.208 283 L C 2.488 179.273 176.870 -0.142 0.000 1.077 283 L CA 2.034 56.803 54.840 -0.118 0.000 0.747 283 L CB -1.321 40.645 42.059 -0.155 0.000 0.896 283 L HN 0.269 nan 8.230 nan 0.000 0.432 284 G N -0.075 108.681 108.800 -0.072 0.000 2.480 284 G HA2 -0.277 3.683 3.960 0.002 0.000 0.216 284 G HA3 -0.277 3.683 3.960 0.002 0.000 0.216 284 G C 1.580 176.330 174.900 -0.250 0.000 1.200 284 G CA 1.238 46.149 45.100 -0.315 0.000 0.782 284 G HN 0.456 nan 8.290 nan 0.000 0.554 285 L N 0.155 121.279 121.223 -0.166 0.000 2.013 285 L HA -0.165 4.176 4.340 0.002 0.000 0.212 285 L C 3.028 179.804 176.870 -0.156 0.000 1.073 285 L CA 0.891 55.647 54.840 -0.139 0.000 0.753 285 L CB -0.881 41.120 42.059 -0.097 0.000 0.890 285 L HN 0.111 nan 8.230 nan 0.000 0.432 286 V N 0.247 120.047 119.914 -0.190 0.000 2.287 286 V HA -0.301 3.820 4.120 0.002 0.000 0.248 286 V C 2.360 178.343 176.094 -0.184 0.000 1.053 286 V CA 2.013 64.162 62.300 -0.253 0.000 1.027 286 V CB -0.344 31.269 31.823 -0.351 0.000 0.646 286 V HN 0.325 nan 8.190 nan 0.000 0.447 287 I N 0.588 121.054 120.570 -0.173 0.000 2.226 287 I HA -0.211 3.960 4.170 0.002 0.000 0.245 287 I C 2.853 178.909 176.117 -0.101 0.000 1.100 287 I CA 1.656 62.882 61.300 -0.123 0.000 1.374 287 I CB -0.802 37.105 38.000 -0.156 0.000 1.057 287 I HN 0.437 nan 8.210 nan 0.000 0.413 288 S N 1.200 116.818 115.700 -0.137 0.000 2.383 288 S HA -0.144 4.327 4.470 0.002 0.000 0.229 288 S C 2.284 176.843 174.600 -0.069 0.000 1.030 288 S CA 1.595 59.730 58.200 -0.108 0.000 1.002 288 S CB -0.556 62.565 63.200 -0.131 0.000 0.829 288 S HN 0.424 nan 8.310 nan 0.000 0.467 289 A N 0.357 123.133 122.820 -0.073 0.000 2.032 289 A HA 0.381 4.702 4.320 0.002 0.000 0.221 289 A C 1.467 179.043 177.584 -0.013 0.000 1.165 289 A CA 1.648 53.659 52.037 -0.044 0.000 0.645 289 A CB -1.344 17.621 19.000 -0.058 0.000 0.807 289 A HN 1.287 nan 8.150 nan 0.000 0.453 304 P HA 0.157 nan 4.420 nan 0.000 0.256 304 P C 0.965 178.273 177.300 0.013 0.000 1.335 304 P CA 0.069 63.155 63.100 -0.024 0.000 0.808 304 P CB -0.141 31.527 31.700 -0.053 0.000 1.305 305 Y N 1.323 121.651 120.300 0.047 0.000 2.100 305 Y HA -0.389 4.162 4.550 0.002 0.000 0.267 305 Y C 2.879 178.827 175.900 0.080 0.000 1.250 305 Y CA 2.829 60.991 58.100 0.104 0.000 1.105 305 Y CB -1.275 37.280 38.460 0.158 0.000 0.924 305 Y HN 0.053 nan 8.280 nan 0.000 0.508 306 R N 0.546 121.116 120.500 0.116 0.000 2.316 306 R HA -0.055 4.286 4.340 0.002 0.000 0.202 306 R C 1.443 177.622 176.300 -0.203 0.000 1.029 306 R CA 1.617 57.566 56.100 -0.253 0.000 1.018 306 R CB -1.189 28.889 30.300 -0.370 0.000 0.888 306 R HN 0.406 nan 8.270 nan 0.000 0.471 307 D N 0.093 120.456 120.400 -0.060 0.000 2.312 307 D HA 0.087 4.728 4.640 0.002 0.000 0.211 307 D C 0.656 176.950 176.300 -0.011 0.000 0.964 307 D CA 1.602 55.573 54.000 -0.049 0.000 0.877 307 D CB 0.345 41.130 40.800 -0.026 0.000 0.924 307 D HN 0.671 nan 8.370 nan 0.000 0.515 308 S N -1.126 114.602 115.700 0.047 0.000 2.549 308 S HA 0.608 5.079 4.470 0.002 0.000 0.280 308 S C 1.175 175.902 174.600 0.211 0.000 1.109 308 S CA -0.249 58.015 58.200 0.106 0.000 0.905 308 S CB 1.396 64.663 63.200 0.111 0.000 1.081 308 S HN -0.070 nan 8.310 nan 0.000 0.477 309 V N 1.511 121.557 119.914 0.221 0.000 2.407 309 V HA -0.004 4.117 4.120 0.002 0.000 0.248 309 V C 2.221 178.494 176.094 0.297 0.000 1.055 309 V CA 2.689 65.177 62.300 0.313 0.000 1.049 309 V CB -0.808 31.151 31.823 0.226 0.000 0.662 309 V HN 0.915 nan 8.190 nan 0.000 0.455 310 L N 0.881 122.254 121.223 0.250 0.000 1.976 310 L HA -0.167 4.174 4.340 0.002 0.000 0.209 310 L C 2.877 179.888 176.870 0.235 0.000 1.071 310 L CA 3.318 58.295 54.840 0.228 0.000 0.746 310 L CB -0.911 41.252 42.059 0.175 0.000 0.890 310 L HN 0.630 nan 8.230 nan 0.000 0.432 311 T N -4.247 110.442 114.554 0.225 0.000 2.915 311 T HA -0.219 4.132 4.350 0.002 0.000 0.269 311 T C 1.640 176.603 174.700 0.437 0.000 1.071 311 T CA 0.968 63.218 62.100 0.249 0.000 1.132 311 T CB -0.947 67.990 68.868 0.114 0.000 0.878 311 T HN 0.563 nan 8.240 nan 0.000 0.479 312 W N 1.878 123.292 121.300 0.190 0.000 2.407 312 W HA 0.280 4.941 4.660 0.001 0.000 0.305 312 W C 1.822 178.427 176.519 0.144 0.000 1.196 312 W CA -0.022 57.430 57.345 0.178 0.000 1.311 312 W CB -0.705 28.824 29.460 0.115 0.000 1.135 312 W HN 0.191 nan 8.180 nan 0.000 0.514 313 L N 0.059 121.368 121.223 0.143 0.000 2.141 313 L HA -0.165 4.176 4.340 0.002 0.000 0.209 313 L C 2.086 178.990 176.870 0.056 0.000 1.094 313 L CA 0.900 55.728 54.840 -0.020 0.000 0.763 313 L CB -0.667 41.409 42.059 0.028 0.000 0.908 313 L HN -0.058 nan 8.230 nan 0.000 0.437 314 L N -0.432 120.893 121.223 0.170 0.000 2.592 314 L HA -0.009 4.332 4.340 0.002 0.000 0.227 314 L C 2.801 179.814 176.870 0.238 0.000 1.127 314 L CA -0.021 54.938 54.840 0.198 0.000 0.884 314 L CB -0.498 41.724 42.059 0.273 0.000 1.065 314 L HN 0.162 nan 8.230 nan 0.000 0.457 315 K N 0.818 121.356 120.400 0.231 0.000 2.089 315 K HA -0.272 4.049 4.320 0.002 0.000 0.210 315 K C 1.639 178.264 176.600 0.041 0.000 1.048 315 K CA 2.065 58.439 56.287 0.146 0.000 0.926 315 K CB -1.099 31.359 32.500 -0.070 0.000 0.714 315 K HN 0.660 nan 8.250 nan 0.000 0.448 316 D N -0.004 120.413 120.400 0.029 0.000 2.182 316 D HA -0.104 4.537 4.640 0.002 0.000 0.201 316 D C 1.219 177.557 176.300 0.063 0.000 0.986 316 D CA 1.916 55.926 54.000 0.017 0.000 0.847 316 D CB -0.257 40.545 40.800 0.003 0.000 0.942 316 D HN 0.389 nan 8.370 nan 0.000 0.467 317 S N -1.003 114.763 115.700 0.111 0.000 2.578 317 S HA 0.327 4.798 4.470 0.002 0.000 0.231 317 S C 1.838 176.551 174.600 0.188 0.000 0.994 317 S CA 0.286 58.561 58.200 0.126 0.000 0.956 317 S CB 0.753 64.009 63.200 0.094 0.000 0.870 317 S HN 0.463 nan 8.310 nan 0.000 0.494 318 L N 0.925 122.307 121.223 0.264 0.000 2.200 318 L HA 0.632 4.972 4.340 0.002 0.000 0.200 318 L C 1.417 178.467 176.870 0.300 0.000 1.072 318 L CA 1.208 56.245 54.840 0.327 0.000 0.787 318 L CB -1.585 40.754 42.059 0.466 0.000 0.957 318 L HN 0.422 nan 8.230 nan 0.000 0.459 319 G N -2.691 106.309 108.800 0.333 0.000 2.642 319 G HA2 0.641 4.602 3.960 0.002 0.000 0.291 319 G HA3 0.641 4.602 3.960 0.002 0.000 0.291 319 G C 0.772 175.766 174.900 0.157 0.000 1.345 319 G CA 0.029 45.288 45.100 0.264 0.000 1.043 319 G HN 1.815 nan 8.290 nan 0.000 0.528 320 G N -1.277 107.600 108.800 0.128 0.000 2.514 320 G HA2 0.048 4.008 3.960 0.002 0.000 0.265 320 G HA3 0.048 4.008 3.960 0.002 0.000 0.265 320 G C 1.007 175.977 174.900 0.116 0.000 1.150 320 G CA 1.035 46.198 45.100 0.106 0.000 0.959 320 G HN 1.835 nan 8.290 nan 0.000 0.556 321 N N 0.200 118.988 118.700 0.147 0.000 2.235 321 N HA 0.579 5.320 4.740 0.002 0.000 0.209 321 N C 1.101 176.707 175.510 0.160 0.000 1.122 321 N CA 1.575 54.722 53.050 0.161 0.000 0.845 321 N CB 0.172 38.816 38.487 0.263 0.000 1.004 321 N HN 1.915 nan 8.380 nan 0.000 0.499 322 S N 0.198 115.992 115.700 0.157 0.000 2.572 322 S HA 0.309 4.780 4.470 0.002 0.000 0.279 322 S C 0.063 174.725 174.600 0.103 0.000 1.341 322 S CA -0.394 57.893 58.200 0.145 0.000 1.043 322 S CB 0.620 63.907 63.200 0.144 0.000 0.887 322 S HN 0.721 nan 8.310 nan 0.000 0.516 323 K N 0.825 121.276 120.400 0.086 0.000 2.270 323 K HA 0.637 4.958 4.320 0.002 0.000 0.255 323 K C -1.099 175.550 176.600 0.083 0.000 0.936 323 K CA -0.629 55.699 56.287 0.067 0.000 0.809 323 K CB 1.796 34.314 32.500 0.030 0.000 1.131 323 K HN 0.513 nan 8.250 nan 0.000 0.427 324 T N 1.282 115.895 114.554 0.099 0.000 2.863 324 T HA 0.664 5.015 4.350 0.002 0.000 0.285 324 T C -1.279 173.497 174.700 0.127 0.000 1.009 324 T CA -0.714 61.468 62.100 0.136 0.000 0.989 324 T CB 1.644 70.642 68.868 0.217 0.000 1.004 324 T HN 0.761 nan 8.240 nan 0.000 0.455 325 A N 3.243 126.142 122.820 0.132 0.000 2.355 325 A HA 0.865 5.186 4.320 0.002 0.000 0.317 325 A C -0.722 176.981 177.584 0.198 0.000 1.094 325 A CA -0.803 51.314 52.037 0.133 0.000 0.764 325 A CB 1.344 20.398 19.000 0.090 0.000 1.230 325 A HN 0.863 nan 8.150 nan 0.000 0.448 326 M N 3.341 123.056 119.600 0.191 0.000 2.259 326 M HA 0.573 5.054 4.480 0.002 0.000 0.304 326 M C -1.914 174.481 176.300 0.157 0.000 1.019 326 M CA -0.582 54.851 55.300 0.221 0.000 0.922 326 M CB 1.621 34.344 32.600 0.204 0.000 1.600 326 M HN 0.363 nan 8.290 nan 0.000 0.433 327 V N 4.505 124.522 119.914 0.171 0.000 2.333 327 V HA 0.604 4.725 4.120 0.002 0.000 0.274 327 V C 0.274 176.447 176.094 0.132 0.000 1.028 327 V CA -0.750 61.640 62.300 0.149 0.000 0.851 327 V CB 0.627 32.544 31.823 0.156 0.000 1.000 327 V HN 0.897 nan 8.190 nan 0.000 0.456 328 A N 4.109 126.966 122.820 0.062 0.000 2.269 328 A HA 0.644 4.965 4.320 0.002 0.000 0.302 328 A C 0.671 178.280 177.584 0.042 0.000 1.266 328 A CA -0.322 51.757 52.037 0.070 0.000 0.894 328 A CB 0.113 19.087 19.000 -0.044 0.000 1.147 328 A HN 0.902 nan 8.150 nan 0.000 0.537 329 T N 0.230 114.824 114.554 0.068 0.000 2.845 329 T HA 0.611 4.962 4.350 0.002 0.000 0.288 329 T C -0.008 174.694 174.700 0.004 0.000 0.980 329 T CA -0.210 61.911 62.100 0.035 0.000 1.071 329 T CB 0.927 69.816 68.868 0.036 0.000 0.941 329 T HN 1.553 nan 8.240 nan 0.000 0.487 330 V N -0.236 119.671 119.914 -0.013 0.000 2.925 330 V HA 0.809 4.930 4.120 0.002 0.000 0.311 330 V C 0.072 176.145 176.094 -0.036 0.000 1.104 330 V CA -1.067 61.216 62.300 -0.028 0.000 0.954 330 V CB 1.588 33.390 31.823 -0.036 0.000 1.022 330 V HN 1.046 nan 8.190 nan 0.000 0.427 331 S N 3.214 118.892 115.700 -0.036 0.000 2.564 331 S HA 0.509 4.980 4.470 0.002 0.000 0.278 331 S C -1.407 173.181 174.600 -0.020 0.000 1.333 331 S CA -0.647 57.532 58.200 -0.036 0.000 1.048 331 S CB 1.210 64.395 63.200 -0.026 0.000 0.900 331 S HN 0.851 nan 8.310 nan 0.000 0.505 332 P HA 0.245 nan 4.420 nan 0.000 0.240 332 P C -0.238 177.087 177.300 0.042 0.000 1.190 332 P CA 0.129 63.236 63.100 0.012 0.000 0.781 332 P CB -0.032 31.661 31.700 -0.012 0.000 0.931 333 A N 0.130 122.970 122.820 0.033 0.000 2.327 333 A HA 0.583 4.904 4.320 0.002 0.000 0.283 333 A C 1.693 179.327 177.584 0.083 0.000 1.127 333 A CA 0.112 52.179 52.037 0.050 0.000 0.810 333 A CB 0.509 19.526 19.000 0.028 0.000 1.066 333 A HN 0.077 nan 8.150 nan 0.000 0.492 334 A N 1.523 124.403 122.820 0.099 0.000 1.986 334 A HA -0.194 4.127 4.320 0.002 0.000 0.220 334 A C 1.562 179.222 177.584 0.126 0.000 1.171 334 A CA 2.089 54.205 52.037 0.131 0.000 0.640 334 A CB -0.602 18.455 19.000 0.095 0.000 0.811 334 A HN 0.911 nan 8.150 nan 0.000 0.451 335 D N -0.499 119.950 120.400 0.082 0.000 2.350 335 D HA -0.108 4.533 4.640 0.002 0.000 0.216 335 D C 0.487 176.832 176.300 0.075 0.000 0.968 335 D CA 0.859 54.899 54.000 0.067 0.000 0.894 335 D CB -0.529 40.295 40.800 0.039 0.000 0.909 335 D HN 0.408 nan 8.370 nan 0.000 0.520 336 N N -0.512 118.238 118.700 0.083 0.000 2.234 336 N HA -0.022 4.719 4.740 0.002 0.000 0.227 336 N C 0.814 176.379 175.510 0.092 0.000 1.151 336 N CA -0.368 52.722 53.050 0.067 0.000 0.865 336 N CB -0.049 38.453 38.487 0.024 0.000 1.066 336 N HN 0.182 nan 8.380 nan 0.000 0.515 337 Y N 2.301 122.618 120.300 0.028 0.000 2.096 337 Y HA -0.324 4.227 4.550 0.002 0.000 0.278 337 Y C 1.600 177.524 175.900 0.040 0.000 1.192 337 Y CA 2.004 60.127 58.100 0.039 0.000 1.143 337 Y CB 0.074 38.560 38.460 0.044 0.000 0.963 337 Y HN 0.010 nan 8.280 nan 0.000 0.505 338 D N -0.181 120.359 120.400 0.234 0.000 2.084 338 D HA -0.162 4.479 4.640 0.002 0.000 0.194 338 D C 2.082 178.403 176.300 0.034 0.000 0.990 338 D CA 1.653 55.750 54.000 0.161 0.000 0.826 338 D CB -0.255 40.634 40.800 0.149 0.000 0.971 338 D HN 0.462 nan 8.370 nan 0.000 0.453 339 E N 0.125 120.336 120.200 0.019 0.000 2.150 339 E HA -0.068 4.283 4.350 0.002 0.000 0.193 339 E C 2.121 178.698 176.600 -0.039 0.000 0.985 339 E CA 0.641 57.038 56.400 -0.005 0.000 0.814 339 E CB -0.367 29.327 29.700 -0.009 0.000 0.752 339 E HN 0.258 nan 8.360 nan 0.000 0.466 340 T N 2.109 116.616 114.554 -0.079 0.000 2.708 340 T HA -0.147 4.204 4.350 0.002 0.000 0.266 340 T C 1.921 176.517 174.700 -0.174 0.000 1.037 340 T CA 1.006 63.034 62.100 -0.121 0.000 1.146 340 T CB -0.321 68.462 68.868 -0.141 0.000 0.865 340 T HN 0.051 nan 8.240 nan 0.000 0.435 341 L N 1.281 122.355 121.223 -0.249 0.000 1.989 341 L HA -0.075 4.266 4.340 0.002 0.000 0.211 341 L C 2.609 179.417 176.870 -0.104 0.000 1.071 341 L CA 2.088 56.801 54.840 -0.211 0.000 0.749 341 L CB -1.241 40.702 42.059 -0.193 0.000 0.890 341 L HN 0.204 nan 8.230 nan 0.000 0.431 342 S N -1.617 114.064 115.700 -0.031 0.000 2.365 342 S HA -0.260 4.211 4.470 0.002 0.000 0.225 342 S C 1.958 176.589 174.600 0.052 0.000 1.039 342 S CA 2.150 60.371 58.200 0.035 0.000 1.033 342 S CB -0.577 62.658 63.200 0.057 0.000 0.887 342 S HN 0.703 nan 8.310 nan 0.000 0.447 343 T N 2.628 117.201 114.554 0.032 0.000 2.746 343 T HA -0.002 4.349 4.350 0.002 0.000 0.267 343 T C 1.744 176.417 174.700 -0.044 0.000 1.039 343 T CA 1.573 63.724 62.100 0.084 0.000 1.142 343 T CB -0.401 68.512 68.868 0.075 0.000 0.866 343 T HN 0.345 nan 8.240 nan 0.000 0.444 344 L N 0.232 121.336 121.223 -0.199 0.000 2.046 344 L HA -0.069 4.271 4.340 0.002 0.000 0.208 344 L C 2.888 179.526 176.870 -0.386 0.000 1.077 344 L CA 1.353 55.947 54.840 -0.409 0.000 0.747 344 L CB -0.503 41.048 42.059 -0.847 0.000 0.896 344 L HN 0.145 nan 8.230 nan 0.000 0.432 345 R N -0.856 119.491 120.500 -0.255 0.000 2.070 345 R HA -0.228 4.113 4.340 0.002 0.000 0.233 345 R C 2.362 178.683 176.300 0.034 0.000 1.137 345 R CA 1.998 58.096 56.100 -0.005 0.000 0.945 345 R CB -0.690 29.660 30.300 0.084 0.000 0.845 345 R HN 0.265 nan 8.270 nan 0.000 0.430 346 Y N 1.043 121.276 120.300 -0.113 0.000 2.165 346 Y HA -0.289 4.262 4.550 0.002 0.000 0.286 346 Y C 2.246 178.010 175.900 -0.225 0.000 1.155 346 Y CA 1.686 59.670 58.100 -0.194 0.000 1.164 346 Y CB -0.149 38.111 38.460 -0.334 0.000 0.978 346 Y HN 0.101 nan 8.280 nan 0.000 0.513 347 A N -0.752 122.072 122.820 0.007 0.000 2.014 347 A HA -0.132 4.189 4.320 0.002 0.000 0.218 347 A C 1.822 179.490 177.584 0.139 0.000 1.163 347 A CA 1.668 53.697 52.037 -0.013 0.000 0.652 347 A CB -0.708 18.200 19.000 -0.153 0.000 0.808 347 A HN 0.558 nan 8.150 nan 0.000 0.449 348 D N -0.413 120.119 120.400 0.220 0.000 2.123 348 D HA -0.075 4.566 4.640 0.002 0.000 0.200 348 D C 2.060 178.396 176.300 0.061 0.000 0.976 348 D CA 0.883 55.020 54.000 0.227 0.000 0.831 348 D CB -0.163 40.817 40.800 0.300 0.000 0.974 348 D HN 0.338 nan 8.370 nan 0.000 0.469 349 R N -0.362 120.122 120.500 -0.028 0.000 2.293 349 R HA 0.053 4.394 4.340 0.002 0.000 0.219 349 R C 1.357 177.563 176.300 -0.157 0.000 1.091 349 R CA 0.821 56.857 56.100 -0.106 0.000 1.004 349 R CB -0.025 30.172 30.300 -0.172 0.000 0.865 349 R HN 0.083 nan 8.270 nan 0.000 0.469 350 A N 0.476 123.199 122.820 -0.162 0.000 2.370 350 A HA 0.306 4.627 4.320 0.002 0.000 0.238 350 A C 0.529 178.081 177.584 -0.054 0.000 1.289 350 A CA 0.708 52.653 52.037 -0.154 0.000 0.885 350 A CB -0.052 18.835 19.000 -0.189 0.000 0.961 350 A HN 0.256 nan 8.150 nan 0.000 0.499 351 K N 0.000 120.385 120.400 -0.025 0.000 2.780 351 K HA 0.000 4.321 4.320 0.002 0.000 0.191 351 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 351 K CB 0.000 32.519 32.500 0.032 0.000 1.064 351 K HN 0.000 nan 8.250 nan 0.000 0.543