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 3kvv_1_C DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXXXX XKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.591 174.600 -0.015 0.000 1.055 4 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 4 S CB 0.000 63.161 63.200 -0.066 0.000 0.593 5 D N 0.654 121.051 120.400 -0.005 0.000 2.340 5 D HA 0.214 4.854 4.640 0.000 0.000 0.220 5 D C 0.935 177.246 176.300 0.019 0.000 1.039 5 D CA 1.081 55.085 54.000 0.007 0.000 0.866 5 D CB 0.494 41.299 40.800 0.009 0.000 0.913 5 D HN 0.729 nan 8.370 nan 0.000 0.523 6 V N -2.973 116.949 119.914 0.013 0.000 3.040 6 V HA 0.379 4.499 4.120 0.000 0.000 0.312 6 V C 0.716 176.837 176.094 0.044 0.000 1.115 6 V CA -1.024 61.301 62.300 0.041 0.000 0.998 6 V CB 1.720 33.561 31.823 0.030 0.000 1.042 6 V HN -0.183 nan 8.190 nan 0.000 0.433 7 F N 1.010 120.907 119.950 -0.088 0.000 2.259 7 F HA 0.106 4.633 4.527 0.000 0.000 0.298 7 F C 1.737 177.313 175.800 -0.374 0.000 1.088 7 F CA 2.393 60.259 58.000 -0.224 0.000 1.358 7 F CB -0.086 38.760 39.000 -0.257 0.000 1.040 7 F HN 0.852 nan 8.300 nan 0.000 0.505 8 H N -1.786 117.173 119.070 -0.186 0.000 2.521 8 H HA 0.273 4.829 4.556 0.000 0.000 0.267 8 H C 1.948 177.148 175.328 -0.214 0.000 0.963 8 H CA 0.716 56.611 56.048 -0.256 0.000 1.175 8 H CB -0.156 29.498 29.762 -0.179 0.000 1.450 8 H HN 0.071 nan 8.280 nan 0.000 0.472 9 L N 0.183 121.355 121.223 -0.085 0.000 2.376 9 L HA 0.134 4.474 4.340 0.000 0.000 0.219 9 L C 0.894 177.769 176.870 0.007 0.000 1.133 9 L CA 0.598 55.422 54.840 -0.027 0.000 0.816 9 L CB -0.329 41.696 42.059 -0.057 0.000 0.933 9 L HN 0.512 nan 8.230 nan 0.000 0.449 10 G N 1.520 110.217 108.800 -0.171 0.000 2.350 10 G HA2 -0.267 3.693 3.960 0.000 0.000 0.298 10 G HA3 -0.267 3.693 3.960 0.000 0.000 0.298 10 G C -0.305 174.594 174.900 -0.002 0.000 1.037 10 G CA 0.142 45.127 45.100 -0.192 0.000 1.074 10 G HN 0.266 nan 8.290 nan 0.000 0.511 11 L N -0.334 120.883 121.223 -0.010 0.000 2.371 11 L HA 0.830 5.170 4.340 0.000 0.000 0.262 11 L C 0.637 177.507 176.870 -0.000 0.000 1.006 11 L CA -0.676 54.170 54.840 0.010 0.000 0.818 11 L CB 2.523 44.595 42.059 0.021 0.000 1.354 11 L HN 0.383 nan 8.230 nan 0.000 0.415 12 T N -3.288 111.267 114.554 0.001 0.000 2.950 12 T HA 0.324 4.674 4.350 0.000 0.000 0.288 12 T C 0.621 175.322 174.700 0.003 0.000 1.035 12 T CA -0.803 61.297 62.100 0.001 0.000 1.028 12 T CB 2.214 71.081 68.868 -0.002 0.000 1.109 12 T HN 0.633 nan 8.240 nan 0.000 0.514 13 K N 0.324 120.727 120.400 0.004 0.000 2.097 13 K HA -0.146 4.174 4.320 0.000 0.000 0.206 13 K C 1.873 178.473 176.600 0.000 0.000 1.049 13 K CA 1.355 57.644 56.287 0.003 0.000 0.933 13 K CB -0.212 32.291 32.500 0.005 0.000 0.717 13 K HN 0.501 nan 8.250 nan 0.000 0.442 14 N N 1.627 120.326 118.700 -0.001 0.000 2.149 14 N HA -0.176 4.564 4.740 0.000 0.000 0.188 14 N C 1.144 176.651 175.510 -0.005 0.000 1.019 14 N CA 1.385 54.433 53.050 -0.004 0.000 0.857 14 N CB -0.443 38.042 38.487 -0.005 0.000 0.997 14 N HN 0.267 nan 8.380 nan 0.000 0.426 15 D N 0.755 121.152 120.400 -0.005 0.000 2.190 15 D HA -0.108 4.532 4.640 0.000 0.000 0.200 15 D C 1.929 178.226 176.300 -0.005 0.000 0.992 15 D CA 0.537 54.532 54.000 -0.008 0.000 0.854 15 D CB -0.116 40.681 40.800 -0.006 0.000 0.936 15 D HN 0.317 nan 8.370 nan 0.000 0.462 16 L N -0.300 120.922 121.223 -0.002 0.000 2.313 16 L HA -0.015 4.325 4.340 0.000 0.000 0.214 16 L C 0.561 177.429 176.870 -0.005 0.000 1.119 16 L CA 0.397 55.236 54.840 -0.002 0.000 0.809 16 L CB -0.328 41.727 42.059 -0.005 0.000 0.933 16 L HN 0.054 nan 8.230 nan 0.000 0.449 17 Q N -0.245 119.552 119.800 -0.005 0.000 2.475 17 Q HA -0.260 4.080 4.340 0.000 0.000 0.280 17 Q C 1.015 177.011 176.000 -0.007 0.000 1.234 17 Q CA 0.304 56.104 55.803 -0.005 0.000 0.873 17 Q CB -1.856 26.879 28.738 -0.004 0.000 1.256 17 Q HN 0.733 nan 8.270 nan 0.000 0.475 18 G N -1.845 106.950 108.800 -0.009 0.000 2.176 18 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 18 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 18 G C 0.317 175.206 174.900 -0.018 0.000 0.979 18 G CA 0.183 45.276 45.100 -0.011 0.000 0.641 18 G HN 1.198 nan 8.290 nan 0.000 0.530 19 A N 0.323 123.131 122.820 -0.021 0.000 2.565 19 A HA 0.561 4.881 4.320 0.000 0.000 0.237 19 A C 1.494 179.046 177.584 -0.054 0.000 1.053 19 A CA 1.932 53.949 52.037 -0.034 0.000 0.755 19 A CB 0.201 19.182 19.000 -0.032 0.000 0.980 19 A HN 1.708 nan 8.150 nan 0.000 0.506 20 T N 0.044 114.556 114.554 -0.070 0.000 3.043 20 T HA 0.416 4.766 4.350 0.000 0.000 0.272 20 T C 0.040 174.641 174.700 -0.165 0.000 0.990 20 T CA 0.084 62.125 62.100 -0.098 0.000 0.897 20 T CB -0.471 68.359 68.868 -0.064 0.000 1.111 20 T HN 0.606 nan 8.240 nan 0.000 0.529 21 L N 1.539 122.667 121.223 -0.157 0.000 2.386 21 L HA 0.880 5.220 4.340 0.000 0.000 0.271 21 L C -1.464 175.290 176.870 -0.194 0.000 0.993 21 L CA -0.994 53.728 54.840 -0.197 0.000 0.819 21 L CB 1.895 43.886 42.059 -0.115 0.000 1.294 21 L HN 0.200 nan 8.230 nan 0.000 0.414 22 A N 5.824 128.481 122.820 -0.273 0.000 2.356 22 A HA 0.700 5.020 4.320 0.000 0.000 0.310 22 A C -0.972 176.579 177.584 -0.054 0.000 1.075 22 A CA -0.559 51.384 52.037 -0.156 0.000 0.746 22 A CB 1.108 19.995 19.000 -0.188 0.000 1.221 22 A HN 0.676 nan 8.150 nan 0.000 0.443 23 I N 2.691 123.262 120.570 0.003 0.000 2.342 23 I HA 0.379 4.549 4.170 0.000 0.000 0.291 23 I C -0.299 175.861 176.117 0.070 0.000 1.010 23 I CA -0.644 60.677 61.300 0.035 0.000 1.308 23 I CB 1.712 39.722 38.000 0.018 0.000 1.400 23 I HN 0.466 nan 8.210 nan 0.000 0.488 24 V N 5.455 125.426 119.914 0.094 0.000 2.327 24 V HA 0.476 4.596 4.120 0.000 0.000 0.272 24 V C -2.557 173.585 176.094 0.080 0.000 1.019 24 V CA -1.881 60.487 62.300 0.113 0.000 0.814 24 V CB 0.546 32.471 31.823 0.170 0.000 1.040 24 V HN 0.473 nan 8.190 nan 0.000 0.440 25 P HA 0.294 nan 4.420 nan 0.000 0.276 25 P C 1.019 178.346 177.300 0.044 0.000 1.252 25 P CA 0.280 63.404 63.100 0.040 0.000 0.802 25 P CB 1.901 33.612 31.700 0.019 0.000 1.035 26 G N 0.405 109.221 108.800 0.026 0.000 2.394 26 G HA2 -0.107 3.853 3.960 0.000 0.000 0.215 26 G HA3 -0.107 3.853 3.960 0.000 0.000 0.215 26 G C 0.360 175.261 174.900 0.001 0.000 1.165 26 G CA 0.490 45.601 45.100 0.017 0.000 0.784 26 G HN 0.527 nan 8.290 nan 0.000 0.535 27 D N 0.311 120.707 120.400 -0.006 0.000 2.295 27 D HA 0.278 4.919 4.640 0.000 0.000 0.248 27 D C -1.430 174.863 176.300 -0.012 0.000 1.154 27 D CA -2.387 51.601 54.000 -0.020 0.000 0.857 27 D CB 1.944 42.728 40.800 -0.026 0.000 1.117 27 D HN -0.064 nan 8.370 nan 0.000 0.468 28 P HA -0.096 nan 4.420 nan 0.000 0.217 28 P C 0.242 177.543 177.300 0.001 0.000 1.148 28 P CA 0.991 64.096 63.100 0.009 0.000 0.828 28 P CB 0.348 32.046 31.700 -0.004 0.000 0.783 29 D N -1.802 118.586 120.400 -0.020 0.000 2.347 29 D HA -0.035 4.605 4.640 0.000 0.000 0.215 29 D C 1.882 178.143 176.300 -0.065 0.000 0.976 29 D CA 0.460 54.439 54.000 -0.034 0.000 0.884 29 D CB -0.370 40.411 40.800 -0.032 0.000 0.915 29 D HN 0.101 nan 8.370 nan 0.000 0.526 30 R N 0.219 120.683 120.500 -0.059 0.000 2.246 30 R HA 0.032 4.372 4.340 0.000 0.000 0.199 30 R C 1.397 177.626 176.300 -0.118 0.000 0.984 30 R CA 0.201 56.255 56.100 -0.077 0.000 1.015 30 R CB 0.212 30.485 30.300 -0.045 0.000 0.930 30 R HN 0.028 nan 8.270 nan 0.000 0.475 31 V N 1.166 121.010 119.914 -0.117 0.000 2.255 31 V HA -0.275 3.845 4.120 0.000 0.000 0.247 31 V C 2.235 178.071 176.094 -0.429 0.000 1.051 31 V CA 2.289 64.491 62.300 -0.163 0.000 1.018 31 V CB -0.494 31.308 31.823 -0.035 0.000 0.641 31 V HN 0.456 nan 8.190 nan 0.000 0.445 32 E N 0.155 119.969 120.200 -0.644 0.000 2.110 32 E HA -0.256 4.094 4.350 0.000 0.000 0.193 32 E C 2.232 178.475 176.600 -0.596 0.000 0.988 32 E CA 1.344 57.101 56.400 -1.072 0.000 0.804 32 E CB -0.041 29.111 29.700 -0.913 0.000 0.745 32 E HN 0.604 nan 8.360 nan 0.000 0.458 33 K N 0.101 120.295 120.400 -0.345 0.000 2.057 33 K HA -0.135 4.185 4.320 0.000 0.000 0.207 33 K C 2.188 178.677 176.600 -0.183 0.000 1.049 33 K CA 1.444 57.601 56.287 -0.217 0.000 0.931 33 K CB -0.121 32.294 32.500 -0.141 0.000 0.714 33 K HN 0.218 nan 8.250 nan 0.000 0.440 34 I N 1.089 121.554 120.570 -0.175 0.000 2.202 34 I HA -0.245 3.925 4.170 0.000 0.000 0.242 34 I C 2.510 178.555 176.117 -0.120 0.000 1.091 34 I CA 1.095 62.325 61.300 -0.117 0.000 1.368 34 I CB -0.350 37.602 38.000 -0.080 0.000 1.058 34 I HN 0.123 nan 8.210 nan 0.000 0.410 35 A N 0.684 123.398 122.820 -0.176 0.000 1.978 35 A HA -0.179 4.141 4.320 0.000 0.000 0.220 35 A C 2.487 180.012 177.584 -0.098 0.000 1.170 35 A CA 1.778 53.749 52.037 -0.110 0.000 0.636 35 A CB -0.852 18.080 19.000 -0.114 0.000 0.810 35 A HN 0.444 nan 8.150 nan 0.000 0.448 36 A N -0.739 121.976 122.820 -0.174 0.000 2.070 36 A HA 0.006 4.326 4.320 0.000 0.000 0.220 36 A C 1.789 179.334 177.584 -0.065 0.000 1.159 36 A CA 1.329 53.296 52.037 -0.117 0.000 0.656 36 A CB -0.336 18.575 19.000 -0.149 0.000 0.800 36 A HN 0.382 nan 8.150 nan 0.000 0.453 37 L N -1.201 119.983 121.223 -0.065 0.000 2.478 37 L HA 0.146 4.486 4.340 0.000 0.000 0.223 37 L C 1.124 177.978 176.870 -0.027 0.000 1.140 37 L CA 0.968 55.781 54.840 -0.045 0.000 0.842 37 L CB -1.256 40.775 42.059 -0.048 0.000 0.953 37 L HN 0.472 nan 8.230 nan 0.000 0.452 38 M N -1.606 117.984 119.600 -0.017 0.000 2.872 38 M HA 0.284 4.764 4.480 0.000 0.000 0.290 38 M C -0.356 175.952 176.300 0.014 0.000 1.180 38 M CA -0.864 54.435 55.300 -0.001 0.000 0.839 38 M CB 0.945 33.549 32.600 0.006 0.000 1.667 38 M HN -0.193 nan 8.290 nan 0.000 0.512 39 D N 0.959 121.371 120.400 0.019 0.000 2.264 39 D HA 0.208 4.848 4.640 0.000 0.000 0.249 39 D C -0.497 175.829 176.300 0.042 0.000 1.070 39 D CA -0.053 53.962 54.000 0.025 0.000 0.912 39 D CB 0.917 41.726 40.800 0.016 0.000 1.193 39 D HN 0.447 nan 8.370 nan 0.000 0.427 40 K N -0.369 120.059 120.400 0.047 0.000 3.148 40 K HA -0.135 4.185 4.320 0.000 0.000 0.267 40 K C -2.340 174.315 176.600 0.093 0.000 0.996 40 K CA 0.098 56.419 56.287 0.057 0.000 0.737 40 K CB -1.307 31.215 32.500 0.037 0.000 1.308 40 K HN 0.361 nan 8.250 nan 0.000 0.470 41 P HA 0.157 nan 4.420 nan 0.000 0.276 41 P C -0.465 177.016 177.300 0.302 0.000 1.230 41 P CA -0.184 63.081 63.100 0.275 0.000 0.776 41 P CB 1.621 33.504 31.700 0.306 0.000 0.888 42 V N 3.171 123.204 119.914 0.199 0.000 2.841 42 V HA 0.388 4.508 4.120 0.000 0.000 0.310 42 V C -0.522 175.180 176.094 -0.652 0.000 1.090 42 V CA -1.175 61.017 62.300 -0.180 0.000 0.930 42 V CB 2.209 33.955 31.823 -0.129 0.000 1.014 42 V HN 0.536 nan 8.190 nan 0.000 0.425 43 K N 5.131 124.685 120.400 -1.410 0.000 2.276 43 K HA 0.427 4.747 4.320 0.000 0.000 0.283 43 K C 0.064 176.258 176.600 -0.676 0.000 1.044 43 K CA -0.339 54.938 56.287 -1.683 0.000 0.944 43 K CB 1.179 32.705 32.500 -1.623 0.000 1.012 43 K HN 0.812 nan 8.250 nan 0.000 0.472 44 L N 2.618 123.585 121.223 -0.428 0.000 2.286 44 L HA 0.326 4.666 4.340 0.000 0.000 0.203 44 L C 0.545 177.349 176.870 -0.112 0.000 1.068 44 L CA 0.175 54.904 54.840 -0.186 0.000 0.811 44 L CB 0.338 42.352 42.059 -0.076 0.000 0.989 44 L HN 0.808 nan 8.230 nan 0.000 0.467 45 A N -1.135 121.634 122.820 -0.084 0.000 2.586 45 A HA 0.597 4.917 4.320 0.000 0.000 0.291 45 A C -1.205 176.365 177.584 -0.024 0.000 1.062 45 A CA -0.279 51.746 52.037 -0.020 0.000 0.666 45 A CB 1.553 20.646 19.000 0.155 0.000 1.281 45 A HN -0.163 nan 8.150 nan 0.000 0.421 46 S N 0.120 115.708 115.700 -0.187 0.000 2.680 46 S HA 0.654 5.124 4.470 0.000 0.000 0.262 46 S C -1.707 172.645 174.600 -0.413 0.000 1.138 46 S CA -0.287 57.825 58.200 -0.147 0.000 1.072 46 S CB 0.155 63.299 63.200 -0.093 0.000 1.097 46 S HN 0.861 nan 8.310 nan 0.000 0.468 47 H N 2.314 121.452 119.070 0.112 0.000 2.771 47 H HA 0.673 5.229 4.556 0.000 0.000 0.361 47 H C 0.466 175.859 175.328 0.108 0.000 1.108 47 H CA -0.655 55.456 56.048 0.104 0.000 1.201 47 H CB 1.301 31.135 29.762 0.120 0.000 1.681 47 H HN 0.716 nan 8.280 nan 0.000 0.534 48 R N 0.568 121.146 120.500 0.129 0.000 3.630 48 R HA -0.237 4.103 4.340 0.000 0.000 0.547 48 R C 0.835 177.031 176.300 -0.173 0.000 0.241 48 R CA 1.854 57.939 56.100 -0.025 0.000 1.698 48 R CB -0.563 29.730 30.300 -0.013 0.000 0.916 48 R HN 0.892 nan 8.270 nan 0.000 0.601 49 E N 1.810 121.720 120.200 -0.482 0.000 2.445 49 E HA 0.009 4.359 4.350 0.000 0.000 0.189 49 E C -0.184 176.150 176.600 -0.443 0.000 1.069 49 E CA 0.592 56.717 56.400 -0.458 0.000 0.871 49 E CB 0.035 29.449 29.700 -0.477 0.000 0.991 49 E HN 0.350 nan 8.360 nan 0.000 0.481 50 F N 1.559 121.551 119.950 0.070 0.000 2.313 50 F HA 0.299 4.826 4.527 0.000 0.000 0.369 50 F C 0.255 176.116 175.800 0.101 0.000 1.109 50 F CA -0.668 57.386 58.000 0.089 0.000 1.132 50 F CB 1.471 40.537 39.000 0.110 0.000 1.291 50 F HN -0.306 nan 8.300 nan 0.000 0.496 51 T N 1.959 116.658 114.554 0.241 0.000 2.779 51 T HA 0.448 4.798 4.350 0.000 0.000 0.280 51 T C -0.155 174.705 174.700 0.267 0.000 0.987 51 T CA -0.517 61.714 62.100 0.219 0.000 0.966 51 T CB 1.319 70.301 68.868 0.190 0.000 0.933 51 T HN 0.386 nan 8.240 nan 0.000 0.442 52 T N 3.408 118.116 114.554 0.256 0.000 2.824 52 T HA 0.525 4.875 4.350 0.000 0.000 0.282 52 T C -1.149 173.712 174.700 0.267 0.000 0.993 52 T CA -0.626 61.621 62.100 0.245 0.000 0.967 52 T CB 0.795 69.755 68.868 0.154 0.000 0.960 52 T HN 0.446 nan 8.240 nan 0.000 0.441 53 W N 1.637 122.956 121.300 0.032 0.000 2.799 53 W HA 0.691 5.351 4.660 0.000 0.000 0.349 53 W C 0.175 176.702 176.519 0.013 0.000 1.100 53 W CA -1.112 56.244 57.345 0.019 0.000 1.174 53 W CB 1.314 30.782 29.460 0.013 0.000 1.427 53 W HN 0.397 nan 8.180 nan 0.000 0.547 54 R N 1.384 122.006 120.500 0.204 0.000 2.711 54 R HA 0.877 5.217 4.340 0.000 0.000 0.284 54 R C -0.672 175.720 176.300 0.153 0.000 0.968 54 R CA -0.344 55.832 56.100 0.128 0.000 0.924 54 R CB 1.596 31.926 30.300 0.050 0.000 1.162 54 R HN 0.656 nan 8.270 nan 0.000 0.465 55 A N 2.303 125.187 122.820 0.106 0.000 2.583 55 A HA 0.507 4.827 4.320 0.000 0.000 0.299 55 A C -1.586 176.027 177.584 0.048 0.000 1.258 55 A CA -0.655 51.437 52.037 0.090 0.000 0.682 55 A CB 1.704 20.760 19.000 0.092 0.000 1.332 55 A HN 0.696 nan 8.150 nan 0.000 0.485 56 E N -0.472 119.750 120.200 0.036 0.000 2.246 56 E HA 0.542 4.892 4.350 0.000 0.000 0.266 56 E C -2.298 174.309 176.600 0.011 0.000 0.880 56 E CA -0.557 55.855 56.400 0.020 0.000 0.762 56 E CB 1.852 31.563 29.700 0.018 0.000 1.180 56 E HN 0.450 nan 8.360 nan 0.000 0.416 57 L N 4.607 125.832 121.223 0.004 0.000 2.343 57 L HA 0.356 4.696 4.340 0.000 0.000 0.278 57 L C -1.071 175.797 176.870 -0.004 0.000 0.996 57 L CA -0.052 54.788 54.840 -0.002 0.000 0.831 57 L CB 1.267 43.322 42.059 -0.006 0.000 1.232 57 L HN 0.619 nan 8.230 nan 0.000 0.413 58 D N 4.441 124.839 120.400 -0.004 0.000 2.686 58 D HA -0.194 4.446 4.640 0.000 0.000 0.235 58 D C 1.196 177.495 176.300 -0.003 0.000 1.160 58 D CA 1.591 55.588 54.000 -0.004 0.000 0.645 58 D CB -1.009 39.787 40.800 -0.006 0.000 1.039 58 D HN 1.164 nan 8.370 nan 0.000 0.423 59 G N -0.856 107.944 108.800 -0.001 0.000 2.187 59 G HA2 -0.362 3.598 3.960 0.000 0.000 0.261 59 G HA3 -0.362 3.598 3.960 0.000 0.000 0.261 59 G C 0.177 175.077 174.900 -0.001 0.000 1.000 59 G CA 0.710 45.810 45.100 0.000 0.000 0.718 59 G HN 0.372 nan 8.290 nan 0.000 0.519 60 K N 0.710 121.108 120.400 -0.002 0.000 2.244 60 K HA 0.467 4.787 4.320 0.000 0.000 0.260 60 K C -2.533 174.065 176.600 -0.003 0.000 0.951 60 K CA -2.143 54.141 56.287 -0.005 0.000 0.826 60 K CB 2.653 35.147 32.500 -0.009 0.000 1.108 60 K HN 0.088 nan 8.250 nan 0.000 0.433 61 P HA 0.174 nan 4.420 nan 0.000 0.276 61 P C -0.469 176.827 177.300 -0.007 0.000 1.230 61 P CA -0.321 62.779 63.100 -0.000 0.000 0.776 61 P CB 0.908 32.606 31.700 -0.002 0.000 0.888 62 V N 4.318 124.233 119.914 0.002 0.000 2.962 62 V HA 0.410 4.530 4.120 0.000 0.000 0.313 62 V C 0.143 176.245 176.094 0.013 0.000 1.099 62 V CA -0.849 61.447 62.300 -0.006 0.000 0.971 62 V CB 2.518 34.338 31.823 -0.006 0.000 1.028 62 V HN 0.400 nan 8.190 nan 0.000 0.430 63 I N 2.983 123.553 120.570 0.000 0.000 2.460 63 I HA 0.520 4.690 4.170 0.000 0.000 0.298 63 I C -0.416 175.729 176.117 0.048 0.000 0.989 63 I CA -0.585 60.734 61.300 0.032 0.000 1.173 63 I CB 1.933 39.939 38.000 0.010 0.000 1.338 63 I HN 0.261 nan 8.210 nan 0.000 0.456 64 V N 5.160 125.133 119.914 0.098 0.000 2.378 64 V HA 0.404 4.524 4.120 0.000 0.000 0.288 64 V C -0.405 175.775 176.094 0.143 0.000 1.016 64 V CA -0.487 61.872 62.300 0.098 0.000 0.840 64 V CB 1.922 33.789 31.823 0.073 0.000 0.994 64 V HN 0.892 nan 8.190 nan 0.000 0.431 65 C N 5.241 124.621 119.300 0.134 0.000 2.551 65 C HA 0.720 5.180 4.460 0.000 0.000 0.332 65 C C 0.515 175.609 174.990 0.174 0.000 1.139 65 C CA -0.358 58.762 59.018 0.170 0.000 1.328 65 C CB 1.046 28.884 27.740 0.163 0.000 1.903 65 C HN 1.034 nan 8.230 nan 0.000 0.459 66 S N 3.317 119.130 115.700 0.188 0.000 2.584 66 S HA 0.402 4.872 4.470 0.000 0.000 0.273 66 S C 0.907 175.649 174.600 0.236 0.000 1.311 66 S CA 0.367 58.660 58.200 0.155 0.000 1.034 66 S CB 1.375 64.632 63.200 0.096 0.000 0.939 66 S HN 1.034 nan 8.310 nan 0.000 0.513 67 T N -1.048 113.607 114.554 0.168 0.000 3.044 67 T HA 0.505 4.855 4.350 0.000 0.000 0.250 67 T C 1.228 175.982 174.700 0.089 0.000 1.081 67 T CA 0.243 62.471 62.100 0.213 0.000 1.040 67 T CB -0.994 67.951 68.868 0.128 0.000 0.962 67 T HN 1.871 nan 8.240 nan 0.000 0.506 68 G N 1.567 110.351 108.800 -0.027 0.000 2.804 68 G HA2 -0.155 3.805 3.960 0.000 0.000 0.230 68 G HA3 -0.155 3.805 3.960 0.000 0.000 0.230 68 G C -0.528 174.348 174.900 -0.040 0.000 1.386 68 G CA -0.432 44.609 45.100 -0.097 0.000 0.875 68 G HN 0.643 nan 8.290 nan 0.000 0.557 69 I N 2.062 122.601 120.570 -0.052 0.000 2.395 69 I HA 0.536 4.706 4.170 0.000 0.000 0.289 69 I C 1.067 177.176 176.117 -0.014 0.000 1.023 69 I CA 1.092 62.376 61.300 -0.027 0.000 1.350 69 I CB 0.815 38.792 38.000 -0.039 0.000 1.409 69 I HN 1.972 nan 8.210 nan 0.000 0.507 70 G N 3.764 112.565 108.800 0.002 0.000 2.650 70 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 70 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 70 G C 0.538 175.444 174.900 0.010 0.000 1.205 70 G CA -0.489 44.614 45.100 0.005 0.000 0.781 70 G HN 0.953 nan 8.290 nan 0.000 0.648 71 G N 0.627 109.430 108.800 0.005 0.000 2.469 71 G HA2 0.005 3.965 3.960 0.000 0.000 0.219 71 G HA3 0.005 3.965 3.960 0.000 0.000 0.219 71 G C 0.103 175.010 174.900 0.012 0.000 1.150 71 G CA 2.206 47.307 45.100 0.002 0.000 0.763 71 G HN 0.681 nan 8.290 nan 0.000 0.561 72 P HA -0.072 nan 4.420 nan 0.000 0.215 72 P C 2.446 179.781 177.300 0.058 0.000 1.157 72 P CA 2.199 65.309 63.100 0.018 0.000 0.863 72 P CB -0.164 31.540 31.700 0.007 0.000 0.787 73 S N -1.928 113.817 115.700 0.076 0.000 2.387 73 S HA -0.105 4.365 4.470 0.000 0.000 0.226 73 S C 1.939 176.682 174.600 0.239 0.000 1.026 73 S CA 1.659 59.970 58.200 0.184 0.000 0.972 73 S CB -1.969 61.272 63.200 0.069 0.000 0.814 73 S HN 0.069 nan 8.310 nan 0.000 0.477 74 T N 3.172 117.798 114.554 0.120 0.000 2.720 74 T HA -0.138 4.212 4.350 0.000 0.000 0.268 74 T C 2.336 177.040 174.700 0.006 0.000 1.037 74 T CA 1.949 64.091 62.100 0.071 0.000 1.144 74 T CB -0.783 68.092 68.868 0.012 0.000 0.864 74 T HN 0.791 nan 8.240 nan 0.000 0.444 75 S N 1.170 116.876 115.700 0.011 0.000 2.399 75 S HA -0.040 4.430 4.470 0.000 0.000 0.231 75 S C 2.075 176.679 174.600 0.006 0.000 1.022 75 S CA 0.821 59.026 58.200 0.008 0.000 0.983 75 S CB -0.739 62.557 63.200 0.161 0.000 0.803 75 S HN 0.511 nan 8.310 nan 0.000 0.480 76 I N 2.068 122.631 120.570 -0.012 0.000 2.202 76 I HA -0.090 4.080 4.170 0.000 0.000 0.242 76 I C 3.118 179.108 176.117 -0.211 0.000 1.091 76 I CA 1.038 62.265 61.300 -0.121 0.000 1.368 76 I CB -0.715 37.126 38.000 -0.264 0.000 1.058 76 I HN 0.432 nan 8.210 nan 0.000 0.410 77 A N 0.560 123.245 122.820 -0.227 0.000 1.865 77 A HA -0.180 4.140 4.320 0.000 0.000 0.217 77 A C 2.418 179.970 177.584 -0.054 0.000 1.191 77 A CA 2.033 53.950 52.037 -0.198 0.000 0.623 77 A CB -1.085 17.924 19.000 0.015 0.000 0.826 77 A HN 0.235 nan 8.150 nan 0.000 0.444 78 V N 0.232 120.088 119.914 -0.097 0.000 2.287 78 V HA -0.263 3.857 4.120 0.000 0.000 0.248 78 V C 2.649 178.674 176.094 -0.116 0.000 1.053 78 V CA 2.524 64.678 62.300 -0.243 0.000 1.027 78 V CB -0.829 30.650 31.823 -0.574 0.000 0.646 78 V HN 0.756 nan 8.190 nan 0.000 0.447 79 E N 0.922 121.073 120.200 -0.081 0.000 2.038 79 E HA -0.246 4.104 4.350 0.000 0.000 0.195 79 E C 2.103 178.730 176.600 0.045 0.000 1.000 79 E CA 2.059 58.461 56.400 0.003 0.000 0.803 79 E CB -0.338 29.394 29.700 0.054 0.000 0.750 79 E HN 0.681 nan 8.360 nan 0.000 0.448 80 E N -0.144 120.070 120.200 0.023 0.000 2.106 80 E HA -0.104 4.246 4.350 0.000 0.000 0.192 80 E C 2.305 178.940 176.600 0.059 0.000 0.984 80 E CA 0.948 57.367 56.400 0.033 0.000 0.806 80 E CB -0.145 29.552 29.700 -0.006 0.000 0.750 80 E HN 0.289 nan 8.360 nan 0.000 0.458 81 L N 0.660 121.942 121.223 0.098 0.000 2.046 81 L HA -0.199 4.141 4.340 0.000 0.000 0.208 81 L C 2.593 179.567 176.870 0.174 0.000 1.077 81 L CA 1.033 55.965 54.840 0.152 0.000 0.747 81 L CB -0.477 41.746 42.059 0.274 0.000 0.896 81 L HN 0.153 nan 8.230 nan 0.000 0.432 82 A N -0.539 122.436 122.820 0.259 0.000 1.933 82 A HA -0.248 4.072 4.320 0.000 0.000 0.218 82 A C 2.204 179.852 177.584 0.108 0.000 1.175 82 A CA 1.486 53.653 52.037 0.216 0.000 0.628 82 A CB -0.453 18.670 19.000 0.204 0.000 0.814 82 A HN 0.484 nan 8.150 nan 0.000 0.444 83 Q N -0.720 119.130 119.800 0.084 0.000 2.226 83 Q HA -0.034 4.306 4.340 0.000 0.000 0.204 83 Q C 1.501 177.527 176.000 0.044 0.000 0.975 83 Q CA 1.108 56.945 55.803 0.057 0.000 0.866 83 Q CB -0.223 28.546 28.738 0.051 0.000 0.915 83 Q HN 0.679 nan 8.270 nan 0.000 0.440 84 L N -1.562 119.687 121.223 0.044 0.000 2.592 84 L HA 0.192 4.532 4.340 0.000 0.000 0.227 84 L C 1.132 178.011 176.870 0.015 0.000 1.127 84 L CA 0.450 55.305 54.840 0.026 0.000 0.884 84 L CB 0.459 42.532 42.059 0.023 0.000 1.065 84 L HN 0.383 nan 8.230 nan 0.000 0.457 85 G N -0.410 108.402 108.800 0.020 0.000 2.229 85 G HA2 -0.169 3.791 3.960 0.000 0.000 0.189 85 G HA3 -0.169 3.791 3.960 0.000 0.000 0.189 85 G C 0.216 175.100 174.900 -0.027 0.000 1.000 85 G CA -0.720 44.381 45.100 0.002 0.000 0.663 85 G HN 0.033 nan 8.290 nan 0.000 0.493 86 I N 1.388 121.926 120.570 -0.053 0.000 2.618 86 I HA 0.310 4.480 4.170 0.000 0.000 0.284 86 I C 1.334 177.347 176.117 -0.175 0.000 1.146 86 I CA 0.297 61.471 61.300 -0.211 0.000 1.425 86 I CB 0.989 38.735 38.000 -0.422 0.000 1.383 86 I HN 0.101 nan 8.210 nan 0.000 0.562 87 R N 2.945 123.320 120.500 -0.208 0.000 2.453 87 R HA 0.191 4.531 4.340 0.000 0.000 0.233 87 R C -0.092 176.183 176.300 -0.040 0.000 0.895 87 R CA 0.280 56.356 56.100 -0.040 0.000 1.028 87 R CB 0.455 30.749 30.300 -0.011 0.000 1.255 87 R HN 0.528 nan 8.270 nan 0.000 0.571 88 T N 1.374 115.780 114.554 -0.248 0.000 2.824 88 T HA 0.612 4.962 4.350 0.000 0.000 0.282 88 T C -1.019 173.471 174.700 -0.351 0.000 0.993 88 T CA -0.270 61.749 62.100 -0.136 0.000 0.967 88 T CB 1.295 70.113 68.868 -0.083 0.000 0.960 88 T HN -0.177 nan 8.240 nan 0.000 0.441 89 F N 2.408 122.356 119.950 -0.003 0.000 2.518 89 F HA 0.589 5.116 4.527 0.000 0.000 0.323 89 F C -0.389 175.409 175.800 -0.003 0.000 1.129 89 F CA -1.093 56.905 58.000 -0.003 0.000 0.920 89 F CB 1.431 40.424 39.000 -0.011 0.000 1.160 89 F HN 0.216 nan 8.300 nan 0.000 0.440 90 L N 4.022 125.330 121.223 0.142 0.000 2.342 90 L HA 0.532 4.872 4.340 0.000 0.000 0.276 90 L C -0.136 176.785 176.870 0.084 0.000 0.997 90 L CA -0.670 54.221 54.840 0.086 0.000 0.838 90 L CB 1.854 43.936 42.059 0.039 0.000 1.224 90 L HN 0.594 nan 8.230 nan 0.000 0.416 91 R N 4.030 124.574 120.500 0.073 0.000 2.357 91 R HA 0.494 4.834 4.340 0.000 0.000 0.296 91 R C -0.917 175.406 176.300 0.039 0.000 1.052 91 R CA -0.421 55.713 56.100 0.057 0.000 0.988 91 R CB 1.206 31.533 30.300 0.044 0.000 1.025 91 R HN 0.511 nan 8.270 nan 0.000 0.469 92 I N 4.344 124.934 120.570 0.034 0.000 2.418 92 I HA 0.543 4.713 4.170 0.000 0.000 0.287 92 I C -0.776 175.355 176.117 0.023 0.000 1.008 92 I CA -0.059 61.256 61.300 0.025 0.000 1.104 92 I CB 1.268 39.280 38.000 0.019 0.000 1.264 92 I HN 0.865 nan 8.210 nan 0.000 0.438 93 G N 4.806 113.619 108.800 0.022 0.000 2.949 93 G HA2 0.711 4.671 3.960 0.000 0.000 0.285 93 G HA3 0.711 4.671 3.960 0.000 0.000 0.285 93 G C -0.992 173.921 174.900 0.022 0.000 1.395 93 G CA -0.398 44.715 45.100 0.021 0.000 0.901 93 G HN 0.606 nan 8.290 nan 0.000 0.519 94 T N -2.201 112.368 114.554 0.025 0.000 2.912 94 T HA 0.818 5.168 4.350 0.000 0.000 0.288 94 T C -0.213 174.511 174.700 0.040 0.000 1.030 94 T CA -0.265 61.853 62.100 0.030 0.000 1.020 94 T CB 1.766 70.652 68.868 0.030 0.000 1.056 94 T HN 1.318 nan 8.240 nan 0.000 0.480 95 T N -1.891 112.686 114.554 0.038 0.000 2.853 95 T HA 0.694 5.044 4.350 0.000 0.000 0.311 95 T C -0.168 174.552 174.700 0.033 0.000 1.307 95 T CA -0.922 61.201 62.100 0.039 0.000 1.019 95 T CB 1.333 70.212 68.868 0.019 0.000 1.264 95 T HN 1.076 nan 8.240 nan 0.000 0.497 96 G N 0.373 109.194 108.800 0.036 0.000 2.347 96 G HA2 0.626 4.586 3.960 0.000 0.000 0.314 96 G HA3 0.626 4.586 3.960 0.000 0.000 0.314 96 G C 0.163 175.069 174.900 0.009 0.000 1.126 96 G CA -0.488 44.626 45.100 0.023 0.000 0.929 96 G HN 1.117 nan 8.290 nan 0.000 0.441 97 A N 2.326 125.128 122.820 -0.030 0.000 2.407 97 A HA 0.536 4.856 4.320 0.000 0.000 0.248 97 A C 1.085 178.623 177.584 -0.076 0.000 1.082 97 A CA -0.365 51.622 52.037 -0.083 0.000 0.785 97 A CB 0.240 19.164 19.000 -0.126 0.000 1.020 97 A HN 1.294 nan 8.150 nan 0.000 0.489 98 I N -2.203 118.298 120.570 -0.115 0.000 4.147 98 I HA 0.262 4.432 4.170 0.000 0.000 0.329 98 I C -0.288 175.768 176.117 -0.102 0.000 1.424 98 I CA -0.316 60.936 61.300 -0.080 0.000 1.127 98 I CB 0.230 38.178 38.000 -0.086 0.000 1.128 98 I HN 0.329 nan 8.210 nan 0.000 0.417 99 Q N 2.048 121.736 119.800 -0.187 0.000 2.293 99 Q HA 0.401 4.741 4.340 0.000 0.000 0.261 99 Q C -2.001 173.846 176.000 -0.255 0.000 0.960 99 Q CA -1.929 53.731 55.803 -0.238 0.000 0.882 99 Q CB 2.051 30.518 28.738 -0.451 0.000 1.275 99 Q HN -0.009 nan 8.270 nan 0.000 0.445 100 P HA -0.144 nan 4.420 nan 0.000 0.220 100 P C 0.638 177.902 177.300 -0.061 0.000 1.148 100 P CA 1.374 64.437 63.100 -0.062 0.000 0.803 100 P CB 0.092 31.796 31.700 0.007 0.000 0.782 101 H N -2.266 116.771 119.070 -0.055 0.000 2.556 101 H HA 0.200 4.756 4.556 0.000 0.000 0.268 101 H C 0.448 175.726 175.328 -0.084 0.000 0.996 101 H CA -0.116 55.905 56.048 -0.045 0.000 1.157 101 H CB -0.995 28.752 29.762 -0.025 0.000 1.355 101 H HN 0.075 nan 8.280 nan 0.000 0.597 102 I N 2.124 122.439 120.570 -0.424 0.000 2.312 102 I HA 0.152 4.322 4.170 0.000 0.000 0.290 102 I C -0.328 175.705 176.117 -0.140 0.000 1.008 102 I CA -0.680 60.392 61.300 -0.380 0.000 1.226 102 I CB 0.951 38.602 38.000 -0.582 0.000 1.371 102 I HN 0.275 nan 8.210 nan 0.000 0.468 103 N N 5.262 123.947 118.700 -0.025 0.000 2.498 103 N HA 0.230 4.970 4.740 0.000 0.000 0.287 103 N C -0.342 175.161 175.510 -0.012 0.000 1.097 103 N CA -0.492 52.553 53.050 -0.007 0.000 0.973 103 N CB 2.272 40.771 38.487 0.021 0.000 1.153 103 N HN 0.207 nan 8.380 nan 0.000 0.472 104 V N 1.483 121.389 119.914 -0.013 0.000 2.625 104 V HA 0.058 4.178 4.120 0.000 0.000 0.305 104 V C 1.575 177.663 176.094 -0.011 0.000 1.055 104 V CA 1.549 63.843 62.300 -0.009 0.000 1.209 104 V CB 0.003 31.825 31.823 -0.002 0.000 0.877 104 V HN 1.093 nan 8.190 nan 0.000 0.489 105 G N 3.551 112.341 108.800 -0.016 0.000 2.232 105 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 105 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 105 G C 0.017 174.872 174.900 -0.075 0.000 0.996 105 G CA 0.054 45.130 45.100 -0.039 0.000 0.626 105 G HN 0.674 nan 8.290 nan 0.000 0.509 106 D N 0.294 120.675 120.400 -0.033 0.000 2.354 106 D HA 0.444 5.085 4.640 0.000 0.000 0.238 106 D C 0.931 177.224 176.300 -0.012 0.000 1.250 106 D CA 0.883 54.877 54.000 -0.010 0.000 0.911 106 D CB 1.469 42.340 40.800 0.118 0.000 1.163 106 D HN 1.044 nan 8.370 nan 0.000 0.456 107 V N -1.195 118.718 119.914 -0.002 0.000 2.495 107 V HA 0.589 4.709 4.120 0.000 0.000 0.298 107 V C -0.544 175.583 176.094 0.055 0.000 1.031 107 V CA -0.861 61.447 62.300 0.014 0.000 0.871 107 V CB 1.303 33.126 31.823 0.001 0.000 0.988 107 V HN 0.303 nan 8.190 nan 0.000 0.432 108 L N 5.035 126.287 121.223 0.049 0.000 2.322 108 L HA 0.685 5.025 4.340 0.000 0.000 0.281 108 L C -0.549 176.341 176.870 0.033 0.000 1.014 108 L CA -0.849 54.026 54.840 0.058 0.000 0.815 108 L CB 2.006 44.085 42.059 0.034 0.000 1.247 108 L HN 0.509 nan 8.230 nan 0.000 0.421 109 V N 1.799 121.733 119.914 0.034 0.000 2.398 109 V HA 0.324 4.445 4.120 0.000 0.000 0.286 109 V C 0.223 176.327 176.094 0.017 0.000 1.026 109 V CA -0.380 61.931 62.300 0.018 0.000 0.868 109 V CB 1.840 33.667 31.823 0.008 0.000 0.982 109 V HN 0.739 nan 8.190 nan 0.000 0.443 110 T N 3.261 117.821 114.554 0.009 0.000 2.744 110 T HA 0.221 4.571 4.350 0.000 0.000 0.291 110 T C 1.265 175.970 174.700 0.008 0.000 0.957 110 T CA 0.137 62.239 62.100 0.003 0.000 1.002 110 T CB 1.244 70.109 68.868 -0.006 0.000 0.919 110 T HN 0.966 nan 8.240 nan 0.000 0.468 111 T N 0.705 115.266 114.554 0.012 0.000 2.937 111 T HA 0.476 4.826 4.350 0.000 0.000 0.260 111 T C 0.730 175.440 174.700 0.016 0.000 1.051 111 T CA 0.293 62.407 62.100 0.023 0.000 1.141 111 T CB 0.165 69.053 68.868 0.032 0.000 0.879 111 T HN 0.751 nan 8.240 nan 0.000 0.459 112 A N -0.064 122.754 122.820 -0.002 0.000 2.586 112 A HA 0.674 4.994 4.320 0.000 0.000 0.291 112 A C -1.032 176.532 177.584 -0.034 0.000 1.062 112 A CA -0.843 51.187 52.037 -0.011 0.000 0.666 112 A CB 1.244 20.236 19.000 -0.014 0.000 1.281 112 A HN 0.206 nan 8.150 nan 0.000 0.421 113 S N -0.331 115.346 115.700 -0.039 0.000 2.536 113 S HA 0.614 5.084 4.470 0.000 0.000 0.298 113 S C -0.356 174.185 174.600 -0.099 0.000 1.083 113 S CA -0.557 57.599 58.200 -0.074 0.000 0.995 113 S CB 1.699 64.867 63.200 -0.053 0.000 1.058 113 S HN 0.896 nan 8.310 nan 0.000 0.488 114 V N 3.028 122.827 119.914 -0.192 0.000 2.508 114 V HA 0.220 4.340 4.120 0.000 0.000 0.281 114 V C 0.520 176.521 176.094 -0.154 0.000 1.041 114 V CA -0.075 62.071 62.300 -0.256 0.000 1.016 114 V CB 0.095 31.548 31.823 -0.617 0.000 0.984 114 V HN 0.697 nan 8.190 nan 0.000 0.478 115 R N 5.142 125.607 120.500 -0.058 0.000 2.593 115 R HA 0.363 4.703 4.340 0.000 0.000 0.282 115 R C -0.041 176.300 176.300 0.069 0.000 1.300 115 R CA -0.142 55.969 56.100 0.018 0.000 1.221 115 R CB 0.123 30.459 30.300 0.060 0.000 1.157 115 R HN 0.667 nan 8.270 nan 0.000 0.555 116 L N 2.324 123.594 121.223 0.078 0.000 2.912 116 L HA 0.168 4.508 4.340 0.000 0.000 0.240 116 L C 0.123 177.089 176.870 0.160 0.000 1.262 116 L CA -0.279 54.679 54.840 0.197 0.000 1.058 116 L CB -0.571 41.648 42.059 0.266 0.000 1.383 116 L HN 0.515 nan 8.230 nan 0.000 0.512 117 D N -1.396 119.068 120.400 0.107 0.000 2.497 117 D HA 0.311 4.951 4.640 0.000 0.000 0.243 117 D C 0.722 177.066 176.300 0.074 0.000 1.039 117 D CA -0.418 53.626 54.000 0.074 0.000 1.052 117 D CB 1.962 42.787 40.800 0.042 0.000 1.344 117 D HN -0.068 nan 8.370 nan 0.000 0.553 118 G N -0.976 107.845 108.800 0.036 0.000 2.673 118 G HA2 0.213 4.173 3.960 0.000 0.000 0.208 118 G HA3 0.213 4.173 3.960 0.000 0.000 0.208 118 G C 1.285 176.144 174.900 -0.067 0.000 1.128 118 G CA 0.585 45.698 45.100 0.021 0.000 0.805 118 G HN 0.613 nan 8.290 nan 0.000 0.526 119 A N 1.729 124.477 122.820 -0.119 0.000 1.969 119 A HA 0.007 4.327 4.320 0.000 0.000 0.218 119 A C 2.670 180.311 177.584 0.095 0.000 1.169 119 A CA 2.301 54.222 52.037 -0.193 0.000 0.635 119 A CB -0.656 18.309 19.000 -0.058 0.000 0.810 119 A HN 0.691 nan 8.150 nan 0.000 0.445 120 S N 0.249 116.029 115.700 0.133 0.000 2.400 120 S HA -0.123 4.347 4.470 0.000 0.000 0.232 120 S C 1.717 176.460 174.600 0.239 0.000 1.025 120 S CA 1.497 59.823 58.200 0.210 0.000 0.993 120 S CB -0.736 62.537 63.200 0.121 0.000 0.808 120 S HN 0.456 nan 8.310 nan 0.000 0.478 121 L N 0.654 121.992 121.223 0.192 0.000 2.362 121 L HA 0.017 4.357 4.340 0.000 0.000 0.219 121 L C 2.319 179.298 176.870 0.182 0.000 1.134 121 L CA 1.050 56.000 54.840 0.183 0.000 0.807 121 L CB -0.648 41.521 42.059 0.183 0.000 0.927 121 L HN 0.500 nan 8.230 nan 0.000 0.447 122 H N -1.848 117.175 119.070 -0.080 0.000 2.547 122 H HA 0.019 4.575 4.556 0.000 0.000 0.266 122 H C 1.293 176.261 175.328 -0.600 0.000 0.988 122 H CA 0.476 56.327 56.048 -0.330 0.000 1.147 122 H CB 0.420 29.925 29.762 -0.429 0.000 1.365 122 H HN 0.340 nan 8.280 nan 0.000 0.589 123 F N -0.249 119.727 119.950 0.043 0.000 2.667 123 F HA 0.427 4.954 4.527 0.000 0.000 0.288 123 F C 0.852 176.565 175.800 -0.144 0.000 1.086 123 F CA -0.002 57.962 58.000 -0.059 0.000 1.297 123 F CB 1.046 39.995 39.000 -0.085 0.000 1.059 123 F HN -0.037 nan 8.300 nan 0.000 0.624 124 A N 0.308 123.148 122.820 0.033 0.000 2.589 124 A HA 0.616 4.936 4.320 0.000 0.000 0.296 124 A C -2.821 174.782 177.584 0.033 0.000 1.062 124 A CA -1.383 50.604 52.037 -0.084 0.000 0.686 124 A CB 0.646 19.407 19.000 -0.398 0.000 1.282 124 A HN -0.182 nan 8.150 nan 0.000 0.404 125 P HA 0.159 nan 4.420 nan 0.000 0.272 125 P C 0.868 178.245 177.300 0.130 0.000 1.240 125 P CA -0.334 62.815 63.100 0.081 0.000 0.791 125 P CB 0.679 32.422 31.700 0.072 0.000 0.978 126 L N 1.558 122.847 121.223 0.111 0.000 2.127 126 L HA -0.197 4.143 4.340 0.000 0.000 0.211 126 L C 2.182 179.131 176.870 0.131 0.000 1.089 126 L CA 1.883 56.795 54.840 0.119 0.000 0.757 126 L CB -1.299 40.818 42.059 0.096 0.000 0.899 126 L HN 0.457 nan 8.230 nan 0.000 0.434 127 E N -1.087 119.189 120.200 0.126 0.000 2.338 127 E HA -0.236 4.114 4.350 0.000 0.000 0.197 127 E C 0.741 177.417 176.600 0.126 0.000 1.007 127 E CA 0.051 56.514 56.400 0.106 0.000 0.849 127 E CB -0.759 28.991 29.700 0.084 0.000 0.774 127 E HN 0.409 nan 8.360 nan 0.000 0.506 128 F N 4.362 124.334 119.950 0.037 0.000 2.456 128 F HA 0.230 4.757 4.527 0.000 0.000 0.358 128 F C -2.038 173.780 175.800 0.030 0.000 1.095 128 F CA -2.663 55.358 58.000 0.034 0.000 1.216 128 F CB 0.708 39.733 39.000 0.043 0.000 1.125 128 F HN -0.166 nan 8.300 nan 0.000 0.549 129 P HA 0.172 nan 4.420 nan 0.000 0.280 129 P C -1.279 176.039 177.300 0.029 0.000 1.244 129 P CA -0.444 62.576 63.100 -0.133 0.000 0.784 129 P CB 1.316 32.876 31.700 -0.234 0.000 0.913 130 A N 3.846 126.712 122.820 0.077 0.000 3.037 130 A HA 0.265 4.585 4.320 0.000 0.000 0.272 130 A C 0.246 177.856 177.584 0.043 0.000 1.723 130 A CA -0.319 51.774 52.037 0.093 0.000 1.413 130 A CB -0.973 18.061 19.000 0.055 0.000 1.112 130 A HN 0.462 nan 8.150 nan 0.000 0.606 131 V N 1.858 121.798 119.914 0.044 0.000 2.472 131 V HA 0.701 4.821 4.120 0.000 0.000 0.290 131 V C 0.610 176.732 176.094 0.047 0.000 1.037 131 V CA -0.245 62.068 62.300 0.021 0.000 0.908 131 V CB 1.361 33.172 31.823 -0.020 0.000 0.985 131 V HN 0.905 nan 8.190 nan 0.000 0.454 132 A N 4.299 127.145 122.820 0.043 0.000 2.351 132 A HA 0.381 4.701 4.320 0.000 0.000 0.257 132 A C 0.078 177.708 177.584 0.077 0.000 1.087 132 A CA -0.166 51.902 52.037 0.052 0.000 0.798 132 A CB 0.142 19.165 19.000 0.038 0.000 1.033 132 A HN 1.043 nan 8.150 nan 0.000 0.488 133 D N 0.371 120.819 120.400 0.080 0.000 2.425 133 D HA 0.095 4.735 4.640 0.000 0.000 0.247 133 D C 0.711 177.083 176.300 0.120 0.000 1.147 133 D CA 0.021 54.084 54.000 0.105 0.000 0.879 133 D CB 0.130 40.983 40.800 0.089 0.000 1.179 133 D HN 0.415 nan 8.370 nan 0.000 0.456 134 F N 3.031 122.991 119.950 0.017 0.000 2.126 134 F HA -0.151 4.376 4.527 0.000 0.000 0.299 134 F C 1.808 177.616 175.800 0.013 0.000 1.096 134 F CA 1.457 59.464 58.000 0.011 0.000 1.255 134 F CB 0.140 39.144 39.000 0.008 0.000 0.997 134 F HN 0.538 nan 8.300 nan 0.000 0.479 135 E N -0.465 119.714 120.200 -0.035 0.000 2.077 135 E HA -0.236 4.114 4.350 0.000 0.000 0.193 135 E C 2.342 178.860 176.600 -0.137 0.000 0.989 135 E CA 1.537 57.860 56.400 -0.129 0.000 0.800 135 E CB -0.549 29.152 29.700 0.002 0.000 0.746 135 E HN 0.457 nan 8.360 nan 0.000 0.452 136 C N 0.587 119.850 119.300 -0.061 0.000 2.429 136 C HA -0.104 4.356 4.460 0.000 0.000 0.277 136 C C 2.899 177.843 174.990 -0.077 0.000 1.262 136 C CA 1.136 60.127 59.018 -0.045 0.000 1.733 136 C CB -0.948 26.794 27.740 0.004 0.000 2.010 136 C HN 0.508 nan 8.230 nan 0.000 0.483 137 T N 0.510 115.005 114.554 -0.099 0.000 2.746 137 T HA -0.154 4.196 4.350 0.000 0.000 0.267 137 T C 1.817 176.414 174.700 -0.171 0.000 1.039 137 T CA 2.124 64.162 62.100 -0.103 0.000 1.142 137 T CB -0.527 68.299 68.868 -0.069 0.000 0.866 137 T HN 0.586 nan 8.240 nan 0.000 0.444 138 T N 2.115 116.477 114.554 -0.321 0.000 2.684 138 T HA -0.076 4.274 4.350 0.000 0.000 0.267 138 T C 2.405 176.999 174.700 -0.177 0.000 1.036 138 T CA 1.269 63.172 62.100 -0.329 0.000 1.148 138 T CB -0.612 67.938 68.868 -0.531 0.000 0.863 138 T HN 0.438 nan 8.240 nan 0.000 0.436 139 A N 1.039 123.773 122.820 -0.144 0.000 1.940 139 A HA -0.011 4.309 4.320 0.000 0.000 0.219 139 A C 2.307 179.854 177.584 -0.061 0.000 1.176 139 A CA 1.258 53.244 52.037 -0.084 0.000 0.631 139 A CB -0.825 18.136 19.000 -0.064 0.000 0.814 139 A HN 0.489 nan 8.150 nan 0.000 0.446 140 L N -0.826 120.362 121.223 -0.058 0.000 2.093 140 L HA -0.126 4.214 4.340 0.000 0.000 0.208 140 L C 2.506 179.356 176.870 -0.033 0.000 1.085 140 L CA 0.836 55.656 54.840 -0.035 0.000 0.755 140 L CB -0.453 41.592 42.059 -0.025 0.000 0.904 140 L HN 0.245 nan 8.230 nan 0.000 0.435 141 V N -0.156 119.728 119.914 -0.049 0.000 2.307 141 V HA -0.252 3.868 4.120 0.000 0.000 0.245 141 V C 2.343 178.414 176.094 -0.038 0.000 1.045 141 V CA 1.732 64.006 62.300 -0.042 0.000 1.024 141 V CB -0.414 31.378 31.823 -0.052 0.000 0.651 141 V HN 0.441 nan 8.190 nan 0.000 0.449 142 E N 0.280 120.451 120.200 -0.047 0.000 2.077 142 E HA -0.211 4.139 4.350 0.000 0.000 0.193 142 E C 2.320 178.904 176.600 -0.025 0.000 0.989 142 E CA 1.338 57.716 56.400 -0.037 0.000 0.800 142 E CB -0.342 29.332 29.700 -0.044 0.000 0.746 142 E HN 0.603 nan 8.360 nan 0.000 0.452 143 A N 1.597 124.403 122.820 -0.024 0.000 1.877 143 A HA -0.145 4.175 4.320 0.000 0.000 0.216 143 A C 2.435 180.018 177.584 -0.002 0.000 1.186 143 A CA 1.767 53.796 52.037 -0.014 0.000 0.620 143 A CB -0.793 18.198 19.000 -0.013 0.000 0.822 143 A HN 0.301 nan 8.150 nan 0.000 0.443 144 A N -0.297 122.523 122.820 0.000 0.000 1.892 144 A HA -0.241 4.079 4.320 0.000 0.000 0.218 144 A C 2.147 179.736 177.584 0.009 0.000 1.188 144 A CA 2.251 54.297 52.037 0.014 0.000 0.631 144 A CB -0.541 18.459 19.000 0.001 0.000 0.822 144 A HN 0.564 nan 8.150 nan 0.000 0.447 145 K N -0.356 120.040 120.400 -0.007 0.000 2.032 145 K HA -0.167 4.154 4.320 0.000 0.000 0.209 145 K C 2.419 179.018 176.600 -0.002 0.000 1.048 145 K CA 1.589 57.870 56.287 -0.010 0.000 0.927 145 K CB -0.259 32.231 32.500 -0.016 0.000 0.712 145 K HN 0.474 nan 8.250 nan 0.000 0.441 146 S N 1.184 116.881 115.700 -0.004 0.000 2.365 146 S HA -0.182 4.288 4.470 0.000 0.000 0.225 146 S C 1.831 176.431 174.600 0.001 0.000 1.039 146 S CA 1.740 59.937 58.200 -0.005 0.000 1.033 146 S CB -0.451 62.743 63.200 -0.010 0.000 0.887 146 S HN 0.491 nan 8.310 nan 0.000 0.447 147 I N -2.173 118.403 120.570 0.010 0.000 3.793 147 I HA 0.470 4.640 4.170 0.000 0.000 0.315 147 I C 1.230 177.380 176.117 0.055 0.000 1.275 147 I CA 0.424 61.733 61.300 0.015 0.000 1.214 147 I CB -0.471 37.525 38.000 -0.006 0.000 1.018 147 I HN 0.421 nan 8.210 nan 0.000 0.439 148 G N 1.605 110.432 108.800 0.046 0.000 2.160 148 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 148 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 148 G C 0.408 175.344 174.900 0.059 0.000 1.008 148 G CA 0.130 45.255 45.100 0.042 0.000 0.724 148 G HN 0.974 nan 8.290 nan 0.000 0.514 149 A N -0.139 122.735 122.820 0.090 0.000 2.386 149 A HA 0.673 4.993 4.320 0.000 0.000 0.248 149 A C 0.900 178.445 177.584 -0.065 0.000 1.082 149 A CA 0.875 52.923 52.037 0.017 0.000 0.789 149 A CB 0.357 19.375 19.000 0.030 0.000 1.025 149 A HN 0.855 nan 8.150 nan 0.000 0.490 150 T N 2.673 117.157 114.554 -0.117 0.000 2.799 150 T HA 0.432 4.782 4.350 0.000 0.000 0.296 150 T C 0.056 174.650 174.700 -0.177 0.000 0.947 150 T CA 0.496 62.515 62.100 -0.135 0.000 1.141 150 T CB -0.000 68.810 68.868 -0.096 0.000 0.891 150 T HN 0.636 nan 8.240 nan 0.000 0.533 151 T N 4.252 118.645 114.554 -0.268 0.000 2.861 151 T HA 0.418 4.768 4.350 0.000 0.000 0.287 151 T C -0.730 173.729 174.700 -0.402 0.000 1.003 151 T CA -0.824 61.145 62.100 -0.219 0.000 0.977 151 T CB 1.109 69.915 68.868 -0.104 0.000 0.996 151 T HN 0.570 nan 8.240 nan 0.000 0.448 152 H N 0.666 119.741 119.070 0.010 0.000 2.572 152 H HA 0.613 5.169 4.556 0.000 0.000 0.359 152 H C -1.056 174.281 175.328 0.015 0.000 1.134 152 H CA -0.642 55.423 56.048 0.028 0.000 1.187 152 H CB 2.072 31.863 29.762 0.048 0.000 1.597 152 H HN 0.266 nan 8.280 nan 0.000 0.524 153 V N 1.891 121.880 119.914 0.125 0.000 2.448 153 V HA 0.698 4.818 4.120 0.000 0.000 0.295 153 V C 0.464 176.599 176.094 0.068 0.000 1.025 153 V CA -0.177 62.164 62.300 0.069 0.000 0.859 153 V CB 1.399 33.245 31.823 0.039 0.000 0.988 153 V HN 1.110 nan 8.190 nan 0.000 0.431 154 G N 3.204 112.031 108.800 0.044 0.000 2.360 154 G HA2 0.394 4.354 3.960 0.000 0.000 0.276 154 G HA3 0.394 4.354 3.960 0.000 0.000 0.276 154 G C -1.557 173.345 174.900 0.003 0.000 1.256 154 G CA -0.429 44.689 45.100 0.030 0.000 0.890 154 G HN 0.499 nan 8.290 nan 0.000 0.486 155 V N 0.604 120.510 119.914 -0.015 0.000 2.567 155 V HA 0.681 4.801 4.120 0.000 0.000 0.289 155 V C 0.278 176.320 176.094 -0.086 0.000 1.049 155 V CA -0.084 62.188 62.300 -0.047 0.000 0.969 155 V CB 1.466 33.259 31.823 -0.049 0.000 0.995 155 V HN 0.797 nan 8.190 nan 0.000 0.471 156 T N 3.369 117.857 114.554 -0.110 0.000 2.863 156 T HA 0.652 5.002 4.350 0.000 0.000 0.285 156 T C -0.178 174.392 174.700 -0.217 0.000 1.009 156 T CA -0.296 61.718 62.100 -0.143 0.000 0.989 156 T CB 1.643 70.460 68.868 -0.085 0.000 1.004 156 T HN 0.901 nan 8.240 nan 0.000 0.455 157 A N 2.196 124.829 122.820 -0.311 0.000 2.276 157 A HA 0.635 4.955 4.320 0.000 0.000 0.300 157 A C 0.302 177.820 177.584 -0.110 0.000 1.235 157 A CA -0.444 51.367 52.037 -0.376 0.000 0.867 157 A CB 0.409 18.992 19.000 -0.694 0.000 1.137 157 A HN 0.624 nan 8.150 nan 0.000 0.527 158 S N 2.055 117.706 115.700 -0.081 0.000 2.498 158 S HA 0.536 5.006 4.470 0.000 0.000 0.324 158 S C -0.193 174.422 174.600 0.025 0.000 1.071 158 S CA -0.340 57.856 58.200 -0.006 0.000 1.113 158 S CB 0.451 63.639 63.200 -0.020 0.000 0.976 158 S HN 0.949 nan 8.310 nan 0.000 0.462 159 S N 3.200 118.921 115.700 0.036 0.000 2.501 159 S HA 0.368 4.838 4.470 0.000 0.000 0.301 159 S C 0.405 174.997 174.600 -0.015 0.000 1.096 159 S CA -0.614 57.591 58.200 0.007 0.000 1.063 159 S CB 1.209 64.360 63.200 -0.083 0.000 1.042 159 S HN 0.712 nan 8.310 nan 0.000 0.494 160 D N 2.240 122.636 120.400 -0.007 0.000 2.371 160 D HA 0.142 4.782 4.640 0.000 0.000 0.221 160 D C 0.114 176.399 176.300 -0.025 0.000 0.986 160 D CA 0.948 54.945 54.000 -0.004 0.000 0.899 160 D CB 0.255 41.067 40.800 0.019 0.000 0.902 160 D HN 0.467 nan 8.370 nan 0.000 0.530 161 T N -1.069 113.437 114.554 -0.080 0.000 2.907 161 T HA 0.191 4.541 4.350 0.000 0.000 0.292 161 T C 0.324 174.956 174.700 -0.113 0.000 1.043 161 T CA -0.701 61.359 62.100 -0.068 0.000 1.003 161 T CB 1.722 70.528 68.868 -0.103 0.000 1.084 161 T HN -0.174 nan 8.240 nan 0.000 0.483 162 F N 0.604 120.414 119.950 -0.235 0.000 2.335 162 F HA 0.158 4.686 4.527 0.000 0.000 0.296 162 F C 0.945 176.386 175.800 -0.598 0.000 1.091 162 F CA 1.083 58.818 58.000 -0.441 0.000 1.399 162 F CB 0.048 38.718 39.000 -0.551 0.000 1.067 162 F HN 0.671 nan 8.300 nan 0.000 0.520 163 Y N 0.615 120.868 120.300 -0.079 0.000 2.414 163 Y HA 0.132 4.683 4.550 0.000 0.000 0.248 163 Y C -0.445 175.278 175.900 -0.295 0.000 1.054 163 Y CA 0.436 58.444 58.100 -0.152 0.000 1.156 163 Y CB -1.869 36.584 38.460 -0.011 0.000 1.051 163 Y HN -0.231 nan 8.280 nan 0.000 0.485 164 P HA -0.067 nan 4.420 nan 0.000 0.219 164 P C 1.429 178.443 177.300 -0.477 0.000 1.150 164 P CA 2.048 64.997 63.100 -0.253 0.000 0.814 164 P CB -0.170 31.434 31.700 -0.160 0.000 0.787 165 G N 0.178 108.598 108.800 -0.633 0.000 2.509 165 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 165 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 165 G C 1.349 175.882 174.900 -0.612 0.000 1.124 165 G CA 0.297 44.837 45.100 -0.932 0.000 0.776 165 G HN 0.375 nan 8.290 nan 0.000 0.547 166 Q N -0.555 118.830 119.800 -0.693 0.000 2.188 166 Q HA 0.206 4.546 4.340 0.000 0.000 0.212 166 Q C 0.045 175.718 176.000 -0.545 0.000 0.846 166 Q CA -0.280 54.863 55.803 -1.101 0.000 0.989 166 Q CB 0.486 28.419 28.738 -1.341 0.000 1.114 166 Q HN 0.574 nan 8.270 nan 0.000 0.488 167 E N 1.786 121.787 120.200 -0.331 0.000 2.269 167 E HA -0.237 4.113 4.350 0.000 0.000 0.223 167 E C -0.904 175.525 176.600 -0.286 0.000 1.244 167 E CA 0.135 56.384 56.400 -0.252 0.000 0.713 167 E CB -0.327 29.366 29.700 -0.011 0.000 1.178 167 E HN 0.350 nan 8.360 nan 0.000 0.370 168 R N 0.042 120.361 120.500 -0.301 0.000 2.308 168 R HA 0.162 4.502 4.340 0.000 0.000 0.305 168 R C 0.286 176.459 176.300 -0.212 0.000 1.053 168 R CA -0.053 55.961 56.100 -0.143 0.000 0.957 168 R CB 0.432 30.714 30.300 -0.031 0.000 1.022 168 R HN 0.218 nan 8.270 nan 0.000 0.461 169 Y N 0.135 120.465 120.300 0.051 0.000 2.444 169 Y HA 0.002 4.552 4.550 0.000 0.000 0.249 169 Y C 0.624 176.549 175.900 0.042 0.000 1.134 169 Y CA -0.324 57.801 58.100 0.041 0.000 1.261 169 Y CB 0.503 38.978 38.460 0.024 0.000 1.143 169 Y HN 0.545 nan 8.280 nan 0.000 0.523 170 D N 1.362 121.872 120.400 0.184 0.000 2.767 170 D HA 0.042 4.682 4.640 0.000 0.000 0.231 170 D C 0.226 176.579 176.300 0.088 0.000 1.105 170 D CA 0.256 54.336 54.000 0.134 0.000 1.024 170 D CB -0.425 40.458 40.800 0.139 0.000 1.123 170 D HN 0.236 nan 8.370 nan 0.000 0.470 171 T N -3.808 110.772 114.554 0.043 0.000 2.831 171 T HA 0.222 4.572 4.350 0.000 0.000 0.287 171 T C 0.840 175.544 174.700 0.007 0.000 1.070 171 T CA -0.974 61.104 62.100 -0.037 0.000 1.010 171 T CB 1.115 69.944 68.868 -0.064 0.000 1.264 171 T HN 0.093 nan 8.240 nan 0.000 0.532 172 Y N 1.433 121.665 120.300 -0.113 0.000 2.097 172 Y HA -0.163 4.387 4.550 0.000 0.000 0.282 172 Y C 2.788 178.669 175.900 -0.033 0.000 1.152 172 Y CA 2.723 60.782 58.100 -0.070 0.000 1.136 172 Y CB -0.302 38.108 38.460 -0.084 0.000 0.975 172 Y HN 0.752 nan 8.280 nan 0.000 0.498 173 S N -0.936 114.679 115.700 -0.141 0.000 2.425 173 S HA 0.119 4.589 4.470 0.000 0.000 0.225 173 S C 1.828 176.372 174.600 -0.092 0.000 1.024 173 S CA 0.648 58.735 58.200 -0.188 0.000 0.951 173 S CB -0.519 62.663 63.200 -0.030 0.000 0.796 173 S HN 1.009 nan 8.310 nan 0.000 0.498 174 G N 2.263 111.053 108.800 -0.016 0.000 2.168 174 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 174 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 174 G C 0.024 175.031 174.900 0.177 0.000 0.997 174 G CA 0.517 45.661 45.100 0.073 0.000 0.708 174 G HN 1.021 nan 8.290 nan 0.000 0.520 175 R N -1.807 118.766 120.500 0.122 0.000 2.888 175 R HA 0.844 5.184 4.340 0.000 0.000 0.264 175 R C -1.346 174.991 176.300 0.062 0.000 1.045 175 R CA -0.988 55.218 56.100 0.176 0.000 0.962 175 R CB 1.975 32.343 30.300 0.113 0.000 1.210 175 R HN 0.301 nan 8.270 nan 0.000 0.479 176 V N 1.514 121.486 119.914 0.097 0.000 2.638 176 V HA 0.246 4.366 4.120 0.000 0.000 0.306 176 V C -0.032 176.134 176.094 0.119 0.000 1.052 176 V CA -1.040 61.267 62.300 0.012 0.000 0.885 176 V CB 1.887 33.611 31.823 -0.165 0.000 0.999 176 V HN 0.646 nan 8.190 nan 0.000 0.424 177 V N 5.773 125.774 119.914 0.146 0.000 2.901 177 V HA 0.058 4.178 4.120 0.000 0.000 0.307 177 V C 1.884 178.087 176.094 0.183 0.000 1.084 177 V CA 0.794 63.197 62.300 0.172 0.000 1.184 177 V CB 0.914 32.865 31.823 0.213 0.000 0.941 177 V HN 0.984 nan 8.190 nan 0.000 0.493 178 R N 3.425 124.005 120.500 0.133 0.000 2.140 178 R HA -0.274 4.066 4.340 0.000 0.000 0.250 178 R C 1.952 178.295 176.300 0.073 0.000 1.150 178 R CA 2.801 58.958 56.100 0.095 0.000 0.966 178 R CB -0.627 29.716 30.300 0.073 0.000 0.869 178 R HN 1.004 nan 8.270 nan 0.000 0.445 179 H N -0.988 118.068 119.070 -0.022 0.000 2.457 179 H HA -0.126 4.430 4.556 0.000 0.000 0.297 179 H C 1.018 176.149 175.328 -0.327 0.000 1.092 179 H CA 2.175 58.110 56.048 -0.188 0.000 1.309 179 H CB -0.102 29.505 29.762 -0.258 0.000 1.382 179 H HN 0.286 nan 8.280 nan 0.000 0.535 180 F N -0.139 119.824 119.950 0.021 0.000 2.695 180 F HA 0.188 4.715 4.527 0.000 0.000 0.303 180 F C 0.652 176.432 175.800 -0.034 0.000 1.091 180 F CA -0.359 57.628 58.000 -0.022 0.000 1.300 180 F CB 0.396 39.424 39.000 0.047 0.000 1.071 180 F HN -0.172 nan 8.300 nan 0.000 0.578 181 K N 0.849 121.314 120.400 0.109 0.000 2.416 181 K HA 0.232 4.552 4.320 0.000 0.000 0.283 181 K C 1.136 177.750 176.600 0.024 0.000 1.037 181 K CA 0.741 57.096 56.287 0.114 0.000 0.995 181 K CB 0.373 32.939 32.500 0.111 0.000 0.938 181 K HN 0.361 nan 8.250 nan 0.000 0.475 182 G N 1.824 110.653 108.800 0.049 0.000 2.162 182 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 182 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 182 G C 1.028 175.842 174.900 -0.143 0.000 0.976 182 G CA 0.973 46.052 45.100 -0.035 0.000 0.655 182 G HN 0.613 nan 8.290 nan 0.000 0.533 183 S N -0.672 114.947 115.700 -0.134 0.000 2.387 183 S HA 0.044 4.514 4.470 0.000 0.000 0.226 183 S C 2.275 176.603 174.600 -0.452 0.000 1.026 183 S CA 1.630 59.607 58.200 -0.372 0.000 0.972 183 S CB -0.287 62.871 63.200 -0.069 0.000 0.814 183 S HN 0.705 nan 8.310 nan 0.000 0.477 184 M N 1.547 121.140 119.600 -0.012 0.000 2.086 184 M HA -0.104 4.376 4.480 0.000 0.000 0.261 184 M C 2.350 178.653 176.300 0.005 0.000 1.067 184 M CA 2.052 57.444 55.300 0.154 0.000 1.116 184 M CB -0.269 32.488 32.600 0.262 0.000 1.348 184 M HN 0.465 nan 8.290 nan 0.000 0.407 185 E N -0.269 119.905 120.200 -0.044 0.000 2.153 185 E HA -0.273 4.077 4.350 0.000 0.000 0.194 185 E C 1.773 178.307 176.600 -0.110 0.000 0.988 185 E CA 1.518 57.888 56.400 -0.051 0.000 0.811 185 E CB 0.049 29.724 29.700 -0.042 0.000 0.746 185 E HN 0.558 nan 8.360 nan 0.000 0.466 186 E N -0.128 119.915 120.200 -0.261 0.000 2.031 186 E HA -0.177 4.173 4.350 0.000 0.000 0.193 186 E C 1.569 178.057 176.600 -0.187 0.000 0.994 186 E CA 1.826 58.025 56.400 -0.336 0.000 0.800 186 E CB -0.310 29.002 29.700 -0.647 0.000 0.752 186 E HN 0.395 nan 8.360 nan 0.000 0.447 187 W N 0.703 121.990 121.300 -0.022 0.000 2.363 187 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 187 W C 2.496 178.972 176.519 -0.071 0.000 1.212 187 W CA 0.514 57.822 57.345 -0.062 0.000 1.260 187 W CB -0.237 29.148 29.460 -0.125 0.000 1.131 187 W HN 0.159 nan 8.180 nan 0.000 0.530 188 Q N 0.560 120.435 119.800 0.124 0.000 2.061 188 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 188 Q C 2.522 178.551 176.000 0.049 0.000 0.984 188 Q CA 1.826 57.663 55.803 0.057 0.000 0.846 188 Q CB -0.650 28.105 28.738 0.029 0.000 0.902 188 Q HN 0.345 nan 8.270 nan 0.000 0.421 189 A N 0.593 123.432 122.820 0.031 0.000 1.972 189 A HA -0.116 4.204 4.320 0.000 0.000 0.219 189 A C 1.837 179.447 177.584 0.043 0.000 1.169 189 A CA 1.154 53.205 52.037 0.023 0.000 0.635 189 A CB -0.340 18.657 19.000 -0.005 0.000 0.810 189 A HN 0.307 nan 8.150 nan 0.000 0.446 190 M N -1.079 118.567 119.600 0.077 0.000 2.563 190 M HA 0.187 4.667 4.480 0.000 0.000 0.231 190 M C 1.310 177.659 176.300 0.081 0.000 1.136 190 M CA 0.689 56.046 55.300 0.095 0.000 1.026 190 M CB 0.173 32.873 32.600 0.166 0.000 1.597 190 M HN 0.591 nan 8.290 nan 0.000 0.495 191 G N 0.572 109.413 108.800 0.069 0.000 2.159 191 G HA2 -0.219 3.741 3.960 0.000 0.000 0.256 191 G HA3 -0.219 3.741 3.960 0.000 0.000 0.256 191 G C 0.144 175.064 174.900 0.034 0.000 0.977 191 G CA -0.105 45.029 45.100 0.057 0.000 0.652 191 G HN 0.333 nan 8.290 nan 0.000 0.531 192 V N 1.649 121.580 119.914 0.028 0.000 2.694 192 V HA 0.123 4.243 4.120 0.000 0.000 0.306 192 V C 1.891 177.932 176.094 -0.089 0.000 1.054 192 V CA 1.314 63.588 62.300 -0.044 0.000 1.161 192 V CB 1.131 32.911 31.823 -0.071 0.000 0.916 192 V HN 0.406 nan 8.190 nan 0.000 0.490 193 M N 3.124 122.656 119.600 -0.114 0.000 2.287 193 M HA 0.094 4.574 4.480 0.000 0.000 0.266 193 M C 0.655 176.849 176.300 -0.177 0.000 1.079 193 M CA 1.035 56.252 55.300 -0.139 0.000 1.146 193 M CB 0.023 32.562 32.600 -0.101 0.000 1.374 193 M HN 0.980 nan 8.290 nan 0.000 0.435 194 N N -1.709 116.868 118.700 -0.206 0.000 3.185 194 N HA 0.142 4.882 4.740 0.000 0.000 0.238 194 N C -2.003 173.353 175.510 -0.257 0.000 1.451 194 N CA -0.671 52.266 53.050 -0.187 0.000 0.888 194 N CB 1.100 39.531 38.487 -0.095 0.000 1.413 194 N HN -0.004 nan 8.380 nan 0.000 0.511 195 Y N -0.345 119.902 120.300 -0.088 0.000 2.409 195 Y HA 0.477 5.027 4.550 0.000 0.000 0.339 195 Y C 0.339 176.186 175.900 -0.088 0.000 1.033 195 Y CA -0.250 57.785 58.100 -0.107 0.000 1.094 195 Y CB 1.723 40.100 38.460 -0.138 0.000 1.210 195 Y HN 0.796 nan 8.280 nan 0.000 0.456 196 E N 0.202 120.466 120.200 0.107 0.000 2.368 196 E HA 0.475 4.825 4.350 0.000 0.000 0.257 196 E C -1.040 175.586 176.600 0.044 0.000 1.022 196 E CA -0.786 55.651 56.400 0.061 0.000 0.886 196 E CB 1.106 30.829 29.700 0.038 0.000 1.740 196 E HN 0.518 nan 8.360 nan 0.000 0.456 197 M N -0.597 119.023 119.600 0.034 0.000 2.340 197 M HA 0.344 4.824 4.480 0.000 0.000 0.345 197 M C -0.175 176.133 176.300 0.014 0.000 1.008 197 M CA 0.195 55.509 55.300 0.023 0.000 0.987 197 M CB 0.739 33.358 32.600 0.031 0.000 1.598 197 M HN 0.489 nan 8.290 nan 0.000 0.569 198 E N -0.692 119.514 120.200 0.010 0.000 2.536 198 E HA 0.075 4.425 4.350 0.000 0.000 0.220 198 E C 1.797 178.390 176.600 -0.011 0.000 0.876 198 E CA 0.558 56.959 56.400 0.001 0.000 1.190 198 E CB 0.380 30.083 29.700 0.006 0.000 1.191 198 E HN 0.307 nan 8.360 nan 0.000 0.557 199 S N 0.848 116.543 115.700 -0.008 0.000 2.382 199 S HA -0.100 4.370 4.470 0.000 0.000 0.228 199 S C 2.222 176.810 174.600 -0.020 0.000 1.027 199 S CA 0.963 59.154 58.200 -0.015 0.000 0.991 199 S CB -0.284 62.909 63.200 -0.012 0.000 0.823 199 S HN 0.226 nan 8.310 nan 0.000 0.469 200 A N 1.837 124.649 122.820 -0.014 0.000 1.883 200 A HA -0.055 4.265 4.320 0.000 0.000 0.217 200 A C 2.456 180.036 177.584 -0.007 0.000 1.186 200 A CA 2.221 54.257 52.037 -0.002 0.000 0.624 200 A CB -1.711 17.294 19.000 0.008 0.000 0.822 200 A HN 0.581 nan 8.150 nan 0.000 0.444 201 T N -0.023 114.519 114.554 -0.021 0.000 2.701 201 T HA -0.112 4.238 4.350 0.000 0.000 0.263 201 T C 1.875 176.486 174.700 -0.147 0.000 1.040 201 T CA 1.457 63.526 62.100 -0.052 0.000 1.147 201 T CB -0.432 68.416 68.868 -0.034 0.000 0.865 201 T HN 0.336 nan 8.240 nan 0.000 0.426 202 L N 1.190 122.336 121.223 -0.128 0.000 1.989 202 L HA -0.034 4.306 4.340 0.000 0.000 0.211 202 L C 2.194 178.965 176.870 -0.164 0.000 1.071 202 L CA 1.744 56.476 54.840 -0.179 0.000 0.749 202 L CB -0.787 41.206 42.059 -0.111 0.000 0.890 202 L HN 0.249 nan 8.230 nan 0.000 0.431 203 L N -1.355 119.822 121.223 -0.077 0.000 2.056 203 L HA -0.182 4.158 4.340 0.000 0.000 0.207 203 L C 2.360 179.227 176.870 -0.005 0.000 1.078 203 L CA 1.675 56.499 54.840 -0.027 0.000 0.749 203 L CB -1.196 40.870 42.059 0.011 0.000 0.901 203 L HN 0.309 nan 8.230 nan 0.000 0.433 204 T N 0.684 115.233 114.554 -0.007 0.000 2.737 204 T HA -0.213 4.137 4.350 0.000 0.000 0.265 204 T C 1.885 176.504 174.700 -0.134 0.000 1.038 204 T CA 1.904 64.025 62.100 0.035 0.000 1.144 204 T CB -0.261 68.645 68.868 0.064 0.000 0.866 204 T HN 0.440 nan 8.240 nan 0.000 0.434 205 M N 0.387 119.777 119.600 -0.350 0.000 2.159 205 M HA -0.059 4.421 4.480 0.000 0.000 0.263 205 M C 2.251 178.316 176.300 -0.391 0.000 1.063 205 M CA 1.616 56.507 55.300 -0.681 0.000 1.110 205 M CB -1.164 30.599 32.600 -1.395 0.000 1.374 205 M HN 0.201 nan 8.290 nan 0.000 0.411 206 C N 1.307 120.447 119.300 -0.267 0.000 2.500 206 C HA 0.165 4.625 4.460 0.000 0.000 0.279 206 C C 3.295 178.274 174.990 -0.018 0.000 1.288 206 C CA 0.941 59.876 59.018 -0.139 0.000 1.710 206 C CB -1.182 26.496 27.740 -0.103 0.000 2.052 206 C HN 0.768 nan 8.230 nan 0.000 0.488 207 A N 1.045 123.893 122.820 0.045 0.000 2.019 207 A HA -0.132 4.188 4.320 0.000 0.000 0.219 207 A C 2.120 179.822 177.584 0.196 0.000 1.164 207 A CA 2.118 54.259 52.037 0.173 0.000 0.644 207 A CB -0.588 18.593 19.000 0.301 0.000 0.805 207 A HN 0.717 nan 8.150 nan 0.000 0.449 208 S N -1.981 113.716 115.700 -0.006 0.000 2.577 208 S HA 0.200 4.670 4.470 0.000 0.000 0.219 208 S C 0.862 175.424 174.600 -0.062 0.000 0.962 208 S CA 0.190 58.289 58.200 -0.170 0.000 0.921 208 S CB 0.099 62.967 63.200 -0.553 0.000 0.789 208 S HN 0.630 nan 8.310 nan 0.000 0.497 209 Q N 0.107 119.897 119.800 -0.016 0.000 2.064 209 Q HA 0.321 4.661 4.340 0.000 0.000 0.213 209 Q C 0.694 176.714 176.000 0.035 0.000 0.779 209 Q CA 0.089 55.896 55.803 0.007 0.000 1.032 209 Q CB 1.116 29.848 28.738 -0.010 0.000 1.203 209 Q HN 0.636 nan 8.270 nan 0.000 0.457 210 G N 1.541 110.372 108.800 0.052 0.000 2.160 210 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 210 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 210 G C -0.044 174.901 174.900 0.075 0.000 1.008 210 G CA 0.219 45.358 45.100 0.065 0.000 0.724 210 G HN 0.248 nan 8.290 nan 0.000 0.514 211 L N -0.231 121.040 121.223 0.081 0.000 2.343 211 L HA 0.616 4.956 4.340 0.000 0.000 0.275 211 L C 1.053 178.002 176.870 0.133 0.000 1.056 211 L CA -1.090 53.830 54.840 0.132 0.000 0.804 211 L CB 1.131 43.295 42.059 0.175 0.000 1.203 211 L HN 0.064 nan 8.230 nan 0.000 0.440 212 R N 1.903 122.496 120.500 0.155 0.000 2.297 212 R HA 0.742 5.082 4.340 0.000 0.000 0.308 212 R C -0.655 175.751 176.300 0.177 0.000 1.029 212 R CA -0.451 55.727 56.100 0.131 0.000 0.929 212 R CB 1.402 31.756 30.300 0.090 0.000 1.046 212 R HN 0.717 nan 8.270 nan 0.000 0.461 213 A N 1.457 124.353 122.820 0.126 0.000 2.475 213 A HA 0.814 5.134 4.320 0.000 0.000 0.301 213 A C -0.731 176.898 177.584 0.075 0.000 1.059 213 A CA -0.629 51.482 52.037 0.123 0.000 0.710 213 A CB 2.232 21.275 19.000 0.071 0.000 1.288 213 A HN 0.764 nan 8.150 nan 0.000 0.408 214 G N -0.434 108.406 108.800 0.067 0.000 2.680 214 G HA2 0.719 4.679 3.960 0.000 0.000 0.290 214 G HA3 0.719 4.679 3.960 0.000 0.000 0.290 214 G C -1.215 173.707 174.900 0.035 0.000 1.355 214 G CA -0.491 44.632 45.100 0.038 0.000 0.903 214 G HN 1.391 nan 8.290 nan 0.000 0.474 215 M N 1.268 120.881 119.600 0.022 0.000 2.238 215 M HA 0.690 5.170 4.480 0.000 0.000 0.278 215 M C -1.951 174.358 176.300 0.015 0.000 1.040 215 M CA -0.701 54.611 55.300 0.020 0.000 0.969 215 M CB 1.946 34.554 32.600 0.013 0.000 1.694 215 M HN 0.812 nan 8.290 nan 0.000 0.472 216 V N 4.064 123.989 119.914 0.018 0.000 2.925 216 V HA 1.062 5.182 4.120 0.000 0.000 0.311 216 V C -1.649 174.457 176.094 0.020 0.000 1.104 216 V CA 0.215 62.525 62.300 0.017 0.000 0.954 216 V CB 2.020 33.853 31.823 0.017 0.000 1.022 216 V HN 1.283 nan 8.190 nan 0.000 0.427 217 A N 3.529 126.361 122.820 0.020 0.000 2.574 217 A HA 0.888 5.208 4.320 0.000 0.000 0.297 217 A C -0.297 177.300 177.584 0.021 0.000 1.062 217 A CA -0.147 51.902 52.037 0.020 0.000 0.686 217 A CB 1.805 20.815 19.000 0.017 0.000 1.285 217 A HN 1.646 nan 8.150 nan 0.000 0.403 218 G N 0.152 108.965 108.800 0.022 0.000 2.332 218 G HA2 0.524 4.484 3.960 0.000 0.000 0.310 218 G HA3 0.524 4.484 3.960 0.000 0.000 0.310 218 G C -0.431 174.477 174.900 0.014 0.000 1.123 218 G CA -0.347 44.764 45.100 0.018 0.000 0.873 218 G HN 0.954 nan 8.290 nan 0.000 0.460 219 V N 3.930 123.848 119.914 0.005 0.000 2.439 219 V HA 0.081 4.201 4.120 0.000 0.000 0.271 219 V C 1.345 177.442 176.094 0.006 0.000 1.040 219 V CA 0.185 62.485 62.300 0.001 0.000 1.002 219 V CB 0.461 32.276 31.823 -0.013 0.000 1.000 219 V HN 0.777 nan 8.190 nan 0.000 0.477 220 I N 3.295 123.875 120.570 0.016 0.000 4.181 220 I HA 0.505 4.675 4.170 0.000 0.000 0.331 220 I C 0.276 176.408 176.117 0.025 0.000 1.312 220 I CA 0.311 61.624 61.300 0.021 0.000 1.146 220 I CB 1.035 39.053 38.000 0.029 0.000 1.074 220 I HN 0.424 nan 8.210 nan 0.000 0.402 221 V N 1.372 121.299 119.914 0.022 0.000 3.087 221 V HA 0.498 4.618 4.120 0.000 0.000 0.306 221 V C -1.788 174.307 176.094 0.002 0.000 1.187 221 V CA -0.583 61.729 62.300 0.019 0.000 0.999 221 V CB 2.361 34.205 31.823 0.035 0.000 1.049 221 V HN 0.346 nan 8.190 nan 0.000 0.431 222 N N 4.471 123.170 118.700 -0.002 0.000 2.479 222 N HA 0.393 5.133 4.740 0.000 0.000 0.261 222 N C 0.704 176.213 175.510 -0.002 0.000 0.979 222 N CA -0.584 52.457 53.050 -0.016 0.000 0.930 222 N CB 1.724 40.193 38.487 -0.031 0.000 1.172 222 N HN 0.625 nan 8.380 nan 0.000 0.499 223 R N 0.894 121.398 120.500 0.006 0.000 2.241 223 R HA -0.071 4.269 4.340 0.000 0.000 0.224 223 R C 1.421 177.734 176.300 0.022 0.000 1.101 223 R CA 1.348 57.462 56.100 0.023 0.000 0.995 223 R CB -0.648 29.684 30.300 0.054 0.000 0.870 223 R HN 0.703 nan 8.270 nan 0.000 0.463 224 T N -3.292 111.266 114.554 0.007 0.000 3.044 224 T HA 0.116 4.466 4.350 0.000 0.000 0.250 224 T C 0.948 175.651 174.700 0.005 0.000 1.081 224 T CA -0.056 62.048 62.100 0.006 0.000 1.040 224 T CB 0.559 69.424 68.868 -0.005 0.000 0.962 224 T HN 0.092 nan 8.240 nan 0.000 0.506 236 Q N 0.290 120.103 119.800 0.021 0.000 2.179 236 Q HA 0.081 4.421 4.340 0.000 0.000 0.244 236 Q C 0.717 176.734 176.000 0.029 0.000 0.808 236 Q CA 1.413 57.228 55.803 0.020 0.000 0.955 236 Q CB 0.113 28.859 28.738 0.015 0.000 1.141 236 Q HN 1.867 nan 8.270 nan 0.000 0.485 237 T N -1.326 113.255 114.554 0.047 0.000 5.060 237 T HA -0.332 4.018 4.350 0.000 0.000 0.309 237 T C 0.862 175.612 174.700 0.084 0.000 1.248 237 T CA 1.763 63.915 62.100 0.086 0.000 2.322 237 T CB -2.189 66.710 68.868 0.051 0.000 1.982 237 T HN 0.608 nan 8.240 nan 0.000 0.955 238 E N 1.194 121.422 120.200 0.047 0.000 2.070 238 E HA -0.185 4.165 4.350 0.000 0.000 0.197 238 E C 2.106 178.728 176.600 0.036 0.000 1.004 238 E CA 1.777 58.196 56.400 0.032 0.000 0.805 238 E CB -0.494 29.212 29.700 0.010 0.000 0.744 238 E HN 0.828 nan 8.360 nan 0.000 0.451 239 S N -0.177 115.541 115.700 0.029 0.000 2.419 239 S HA -0.177 4.293 4.470 0.000 0.000 0.235 239 S C 1.697 176.300 174.600 0.005 0.000 1.019 239 S CA 0.829 59.030 58.200 0.002 0.000 0.982 239 S CB -0.374 62.816 63.200 -0.016 0.000 0.789 239 S HN 0.385 nan 8.310 nan 0.000 0.490 240 H N 1.304 120.367 119.070 -0.011 0.000 2.333 240 H HA 0.108 4.664 4.556 0.000 0.000 0.302 240 H C 2.428 177.750 175.328 -0.009 0.000 1.075 240 H CA 1.493 57.536 56.048 -0.009 0.000 1.348 240 H CB -0.403 29.356 29.762 -0.004 0.000 1.393 240 H HN 0.417 nan 8.280 nan 0.000 0.509 241 A N 0.306 123.216 122.820 0.150 0.000 1.933 241 A HA -0.094 4.226 4.320 0.000 0.000 0.218 241 A C 2.823 180.432 177.584 0.042 0.000 1.175 241 A CA 1.428 53.515 52.037 0.083 0.000 0.628 241 A CB -0.790 18.242 19.000 0.054 0.000 0.814 241 A HN 0.252 nan 8.150 nan 0.000 0.444 242 V N 0.256 120.183 119.914 0.022 0.000 2.343 242 V HA -0.238 3.882 4.120 0.000 0.000 0.247 242 V C 3.191 179.275 176.094 -0.017 0.000 1.051 242 V CA 2.629 64.926 62.300 -0.005 0.000 1.036 242 V CB -1.146 30.664 31.823 -0.021 0.000 0.654 242 V HN 0.737 nan 8.190 nan 0.000 0.451 243 K N -0.001 120.381 120.400 -0.030 0.000 2.057 243 K HA -0.127 4.193 4.320 0.000 0.000 0.207 243 K C 1.928 178.514 176.600 -0.024 0.000 1.049 243 K CA 1.946 58.206 56.287 -0.045 0.000 0.931 243 K CB -0.835 31.611 32.500 -0.089 0.000 0.714 243 K HN 0.543 nan 8.250 nan 0.000 0.440 244 I N 0.099 120.669 120.570 0.000 0.000 2.179 244 I HA -0.210 3.960 4.170 0.000 0.000 0.242 244 I C 2.462 178.580 176.117 0.002 0.000 1.088 244 I CA 1.127 62.433 61.300 0.011 0.000 1.357 244 I CB -0.123 37.900 38.000 0.038 0.000 1.051 244 I HN 0.216 nan 8.210 nan 0.000 0.409 245 V N 0.378 120.295 119.914 0.004 0.000 2.515 245 V HA -0.196 3.924 4.120 0.000 0.000 0.250 245 V C 2.340 178.430 176.094 -0.007 0.000 1.058 245 V CA 1.612 63.912 62.300 0.001 0.000 1.064 245 V CB 0.141 31.968 31.823 0.007 0.000 0.675 245 V HN 0.218 nan 8.190 nan 0.000 0.461 246 V N 0.000 119.907 119.914 -0.012 0.000 2.358 246 V HA -0.185 3.936 4.120 0.000 0.000 0.246 246 V C 2.505 178.589 176.094 -0.017 0.000 1.047 246 V CA 2.173 64.464 62.300 -0.016 0.000 1.035 246 V CB -0.639 31.171 31.823 -0.022 0.000 0.658 246 V HN 0.657 nan 8.190 nan 0.000 0.452 247 E N 0.915 121.105 120.200 -0.018 0.000 2.110 247 E HA -0.159 4.191 4.350 0.000 0.000 0.193 247 E C 2.098 178.687 176.600 -0.018 0.000 0.988 247 E CA 1.621 58.010 56.400 -0.018 0.000 0.804 247 E CB -0.439 29.250 29.700 -0.019 0.000 0.745 247 E HN 0.505 nan 8.360 nan 0.000 0.458 248 A N 0.866 123.676 122.820 -0.017 0.000 1.873 248 A HA -0.019 4.301 4.320 0.000 0.000 0.215 248 A C 2.478 180.050 177.584 -0.021 0.000 1.186 248 A CA 2.029 54.053 52.037 -0.021 0.000 0.616 248 A CB -1.120 17.869 19.000 -0.018 0.000 0.823 248 A HN 0.387 nan 8.150 nan 0.000 0.442 249 A N 0.099 122.908 122.820 -0.018 0.000 1.917 249 A HA -0.245 4.075 4.320 0.000 0.000 0.219 249 A C 2.226 179.798 177.584 -0.021 0.000 1.182 249 A CA 1.780 53.806 52.037 -0.020 0.000 0.633 249 A CB -0.562 18.427 19.000 -0.019 0.000 0.819 249 A HN 0.587 nan 8.150 nan 0.000 0.448 250 R N -0.769 119.720 120.500 -0.019 0.000 2.091 250 R HA -0.147 4.193 4.340 0.000 0.000 0.238 250 R C 2.286 178.575 176.300 -0.018 0.000 1.136 250 R CA 1.749 57.839 56.100 -0.017 0.000 0.959 250 R CB -0.345 29.945 30.300 -0.016 0.000 0.856 250 R HN 0.513 nan 8.270 nan 0.000 0.437 251 R N 0.371 120.859 120.500 -0.020 0.000 2.285 251 R HA -0.015 4.325 4.340 0.000 0.000 0.213 251 R C 1.631 177.918 176.300 -0.022 0.000 1.068 251 R CA 0.728 56.815 56.100 -0.022 0.000 1.004 251 R CB 0.005 30.288 30.300 -0.028 0.000 0.873 251 R HN 0.226 nan 8.270 nan 0.000 0.467 252 L N 0.242 121.452 121.223 -0.022 0.000 2.693 252 L HA 0.187 4.527 4.340 0.000 0.000 0.235 252 L C 0.529 177.388 176.870 -0.020 0.000 1.127 252 L CA -0.261 54.566 54.840 -0.021 0.000 0.914 252 L CB 0.167 42.212 42.059 -0.023 0.000 1.193 252 L HN 0.036 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.211 121.223 -0.019 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 253 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502