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 2wbj_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.527 176.600 -0.121 0.000 1.382 3 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 3 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 4 E N -1.045 119.059 120.200 -0.159 0.000 2.256 4 E HA 0.219 4.569 4.350 0.000 0.000 0.198 4 E C 0.204 176.418 176.600 -0.644 0.000 0.908 4 E CA 0.064 56.255 56.400 -0.349 0.000 0.915 4 E CB 0.514 30.040 29.700 -0.291 0.000 0.890 4 E HN 0.112 nan 8.360 nan 0.000 0.484 5 H N 0.036 119.074 119.070 -0.053 0.000 2.851 5 H HA 0.560 5.116 4.556 0.000 0.000 0.372 5 H C -1.361 173.894 175.328 -0.121 0.000 1.158 5 H CA -0.912 55.057 56.048 -0.131 0.000 1.159 5 H CB 2.429 32.192 29.762 0.002 0.000 1.757 5 H HN -0.087 nan 8.280 nan 0.000 0.546 6 V N 4.331 124.186 119.914 -0.099 0.000 2.569 6 V HA 0.313 4.433 4.120 0.000 0.000 0.301 6 V C -0.102 175.965 176.094 -0.045 0.000 1.044 6 V CA -0.515 61.749 62.300 -0.061 0.000 0.874 6 V CB 1.880 33.651 31.823 -0.085 0.000 1.002 6 V HN 0.520 nan 8.190 nan 0.000 0.424 7 I N 5.975 126.594 120.570 0.081 0.000 2.354 7 I HA 0.549 4.719 4.170 0.000 0.000 0.292 7 I C -0.646 175.482 176.117 0.019 0.000 0.989 7 I CA -0.372 61.015 61.300 0.146 0.000 1.188 7 I CB 1.661 39.832 38.000 0.285 0.000 1.342 7 I HN 0.422 nan 8.210 nan 0.000 0.457 8 I N 5.719 126.248 120.570 -0.069 0.000 2.418 8 I HA 0.238 4.408 4.170 0.000 0.000 0.287 8 I C -0.082 175.722 176.117 -0.521 0.000 1.008 8 I CA -0.584 60.585 61.300 -0.217 0.000 1.104 8 I CB 1.768 39.679 38.000 -0.150 0.000 1.264 8 I HN 0.589 nan 8.210 nan 0.000 0.438 9 Q N 5.683 124.996 119.800 -0.811 0.000 2.324 9 Q HA 0.507 4.847 4.340 0.000 0.000 0.257 9 Q C -0.797 174.801 176.000 -0.670 0.000 1.080 9 Q CA -0.370 54.711 55.803 -1.203 0.000 0.907 9 Q CB 0.857 28.910 28.738 -1.142 0.000 1.274 9 Q HN 0.787 nan 8.270 nan 0.000 0.434 10 A N 5.327 127.786 122.820 -0.602 0.000 2.318 10 A HA 0.553 4.874 4.320 0.000 0.000 0.317 10 A C -1.046 176.368 177.584 -0.283 0.000 1.159 10 A CA -0.690 51.163 52.037 -0.307 0.000 0.799 10 A CB 0.878 19.794 19.000 -0.140 0.000 1.194 10 A HN 0.850 nan 8.150 nan 0.000 0.479 11 E N 1.176 121.301 120.200 -0.125 0.000 2.393 11 E HA 0.801 5.151 4.350 0.000 0.000 0.273 11 E C -1.249 175.468 176.600 0.196 0.000 0.918 11 E CA -0.727 55.657 56.400 -0.027 0.000 0.773 11 E CB 2.128 31.817 29.700 -0.019 0.000 1.275 11 E HN 0.738 nan 8.360 nan 0.000 0.451 12 F N -0.994 119.037 119.950 0.135 0.000 2.645 12 F HA 0.697 5.224 4.527 0.000 0.000 0.310 12 F C -1.949 173.966 175.800 0.191 0.000 1.102 12 F CA -1.268 56.822 58.000 0.150 0.000 0.952 12 F CB 1.389 40.478 39.000 0.148 0.000 1.326 12 F HN 0.515 nan 8.300 nan 0.000 0.456 13 Y N 2.317 122.806 120.300 0.315 0.000 2.425 13 Y HA 0.751 5.302 4.550 0.000 0.000 0.344 13 Y C -1.888 174.184 175.900 0.287 0.000 0.969 13 Y CA -1.285 56.954 58.100 0.233 0.000 1.052 13 Y CB 2.083 40.614 38.460 0.118 0.000 1.215 13 Y HN 0.906 nan 8.280 nan 0.000 0.451 14 L N 6.087 127.228 121.223 -0.137 0.000 2.381 14 L HA 0.605 4.945 4.340 0.000 0.000 0.274 14 L C -1.767 175.050 176.870 -0.087 0.000 0.988 14 L CA -0.369 54.461 54.840 -0.017 0.000 0.824 14 L CB 1.467 43.532 42.059 0.009 0.000 1.263 14 L HN 0.667 nan 8.230 nan 0.000 0.410 15 N N 4.436 123.171 118.700 0.058 0.000 2.404 15 N HA 0.629 5.369 4.740 0.000 0.000 0.297 15 N C -2.140 173.393 175.510 0.039 0.000 1.163 15 N CA -1.424 51.673 53.050 0.078 0.000 0.864 15 N CB 1.764 40.341 38.487 0.151 0.000 1.247 15 N HN 0.479 nan 8.380 nan 0.000 0.510 16 P HA 0.187 nan 4.420 nan 0.000 0.255 16 P C -0.554 176.771 177.300 0.042 0.000 1.301 16 P CA 0.272 63.400 63.100 0.047 0.000 0.817 16 P CB 0.273 31.990 31.700 0.028 0.000 1.259 17 D N 0.363 120.782 120.400 0.031 0.000 2.264 17 D HA -0.110 4.530 4.640 0.000 0.000 0.208 17 D C 0.431 176.728 176.300 -0.006 0.000 0.966 17 D CA 0.533 54.554 54.000 0.036 0.000 0.864 17 D CB -0.421 40.420 40.800 0.067 0.000 0.933 17 D HN 0.141 nan 8.370 nan 0.000 0.499 18 Q N -0.213 119.550 119.800 -0.063 0.000 2.443 18 Q HA -0.170 4.171 4.340 0.000 0.000 0.337 18 Q C -1.060 174.807 176.000 -0.222 0.000 1.401 18 Q CA 0.501 56.235 55.803 -0.115 0.000 0.943 18 Q CB -1.617 27.186 28.738 0.109 0.000 1.177 18 Q HN 0.382 nan 8.270 nan 0.000 0.394 19 S N -1.361 114.093 115.700 -0.409 0.000 2.605 19 S HA 0.835 5.305 4.470 0.000 0.000 0.308 19 S C 0.123 174.492 174.600 -0.385 0.000 1.113 19 S CA -0.238 57.816 58.200 -0.243 0.000 1.049 19 S CB 2.246 65.421 63.200 -0.041 0.000 1.001 19 S HN 0.429 nan 8.310 nan 0.000 0.480 20 G N 1.034 109.670 108.800 -0.273 0.000 2.473 20 G HA2 0.674 4.634 3.960 0.000 0.000 0.321 20 G HA3 0.674 4.634 3.960 0.000 0.000 0.321 20 G C -1.333 173.330 174.900 -0.395 0.000 1.200 20 G CA -0.739 44.188 45.100 -0.289 0.000 0.963 20 G HN 0.746 nan 8.290 nan 0.000 0.483 21 E N -0.761 119.018 120.200 -0.702 0.000 2.369 21 E HA 0.688 5.038 4.350 0.000 0.000 0.270 21 E C -2.019 174.534 176.600 -0.079 0.000 0.909 21 E CA -0.849 55.310 56.400 -0.402 0.000 0.775 21 E CB 2.662 31.989 29.700 -0.622 0.000 1.270 21 E HN 0.329 nan 8.360 nan 0.000 0.445 22 F N 3.343 123.245 119.950 -0.081 0.000 2.630 22 F HA 0.445 4.972 4.527 0.000 0.000 0.325 22 F C -1.758 174.002 175.800 -0.066 0.000 1.184 22 F CA -0.606 57.373 58.000 -0.035 0.000 1.011 22 F CB 1.044 40.069 39.000 0.042 0.000 1.268 22 F HN 0.465 nan 8.300 nan 0.000 0.480 23 M N 4.392 123.775 119.600 -0.361 0.000 2.520 23 M HA 0.623 5.103 4.480 0.000 0.000 0.280 23 M C -2.325 173.661 176.300 -0.523 0.000 1.232 23 M CA -0.556 54.534 55.300 -0.350 0.000 0.892 23 M CB 1.763 34.294 32.600 -0.114 0.000 1.728 23 M HN 0.279 nan 8.290 nan 0.000 0.475 24 F N 1.114 120.603 119.950 -0.769 0.000 2.421 24 F HA 0.629 5.157 4.527 0.000 0.000 0.337 24 F C -0.125 175.568 175.800 -0.179 0.000 1.105 24 F CA -0.130 57.605 58.000 -0.442 0.000 1.049 24 F CB 1.248 40.014 39.000 -0.391 0.000 1.139 24 F HN 0.711 nan 8.300 nan 0.000 0.479 25 D N 3.440 123.858 120.400 0.030 0.000 2.505 25 D HA 0.213 4.853 4.640 0.000 0.000 0.249 25 D C -1.765 174.655 176.300 0.200 0.000 1.082 25 D CA -0.324 53.737 54.000 0.101 0.000 0.839 25 D CB 1.657 42.472 40.800 0.025 0.000 1.317 25 D HN 0.363 nan 8.370 nan 0.000 0.497 26 F N 3.530 123.528 119.950 0.081 0.000 2.427 26 F HA 0.218 4.745 4.527 0.000 0.000 0.348 26 F C -0.051 175.801 175.800 0.087 0.000 1.125 26 F CA -0.627 57.420 58.000 0.078 0.000 0.989 26 F CB 0.715 39.749 39.000 0.057 0.000 1.165 26 F HN 0.279 nan 8.300 nan 0.000 0.442 27 D N 4.513 124.648 120.400 -0.441 0.000 2.737 27 D HA -0.200 4.440 4.640 0.000 0.000 0.233 27 D C 1.184 177.444 176.300 -0.066 0.000 1.155 27 D CA 1.872 55.686 54.000 -0.310 0.000 0.667 27 D CB -1.179 39.360 40.800 -0.435 0.000 1.060 27 D HN 1.245 nan 8.370 nan 0.000 0.427 28 G N -0.812 107.991 108.800 0.004 0.000 2.141 28 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 28 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 28 G C -0.343 174.632 174.900 0.125 0.000 0.984 28 G CA 0.171 45.313 45.100 0.070 0.000 0.660 28 G HN 0.453 nan 8.290 nan 0.000 0.525 29 D N 0.252 120.746 120.400 0.157 0.000 2.498 29 D HA 0.343 4.983 4.640 0.000 0.000 0.247 29 D C -0.211 176.225 176.300 0.226 0.000 1.070 29 D CA -0.506 53.609 54.000 0.193 0.000 0.842 29 D CB 1.621 42.554 40.800 0.223 0.000 1.361 29 D HN 0.315 nan 8.370 nan 0.000 0.484 30 E N 2.124 122.452 120.200 0.214 0.000 2.366 30 E HA 0.059 4.409 4.350 0.000 0.000 0.266 30 E C 0.833 177.628 176.600 0.326 0.000 1.015 30 E CA -0.149 56.384 56.400 0.221 0.000 0.906 30 E CB 0.759 30.579 29.700 0.199 0.000 0.979 30 E HN 0.426 nan 8.360 nan 0.000 0.443 31 I N 5.007 125.761 120.570 0.307 0.000 2.235 31 I HA -0.027 4.143 4.170 0.000 0.000 0.241 31 I C 0.722 177.209 176.117 0.617 0.000 1.085 31 I CA 0.759 62.318 61.300 0.431 0.000 1.378 31 I CB -0.061 38.153 38.000 0.357 0.000 1.076 31 I HN 0.453 nan 8.210 nan 0.000 0.415 32 F N -0.111 119.942 119.950 0.172 0.000 2.779 32 F HA 0.549 5.077 4.527 0.000 0.000 0.316 32 F C -0.887 174.952 175.800 0.064 0.000 1.164 32 F CA -1.143 56.841 58.000 -0.027 0.000 0.924 32 F CB 1.008 39.598 39.000 -0.684 0.000 1.348 32 F HN -0.007 nan 8.300 nan 0.000 0.467 33 H N 0.225 119.284 119.070 -0.018 0.000 2.985 33 H HA 0.713 5.269 4.556 0.000 0.000 0.360 33 H C -1.742 173.696 175.328 0.182 0.000 1.221 33 H CA -0.782 55.241 56.048 -0.042 0.000 1.121 33 H CB 1.267 31.036 29.762 0.011 0.000 1.854 33 H HN 1.131 nan 8.280 nan 0.000 0.551 34 V N 0.087 120.108 119.914 0.177 0.000 2.435 34 V HA 0.337 4.457 4.120 0.000 0.000 0.290 34 V C -0.472 175.723 176.094 0.169 0.000 1.030 34 V CA -0.614 61.742 62.300 0.094 0.000 0.881 34 V CB 1.162 33.077 31.823 0.152 0.000 0.983 34 V HN 0.834 nan 8.190 nan 0.000 0.445 35 D N 4.551 125.006 120.400 0.093 0.000 2.316 35 D HA 0.333 4.973 4.640 0.000 0.000 0.245 35 D C 0.822 177.184 176.300 0.104 0.000 1.171 35 D CA -0.310 53.785 54.000 0.158 0.000 0.856 35 D CB 1.682 42.568 40.800 0.144 0.000 1.090 35 D HN 0.613 nan 8.370 nan 0.000 0.476 36 M N 3.537 123.201 119.600 0.106 0.000 2.080 36 M HA -0.089 4.391 4.480 0.000 0.000 0.260 36 M C 1.955 178.297 176.300 0.070 0.000 1.068 36 M CA 1.755 57.104 55.300 0.082 0.000 1.109 36 M CB -0.674 31.976 32.600 0.083 0.000 1.342 36 M HN 0.607 nan 8.290 nan 0.000 0.405 37 A N -0.265 122.600 122.820 0.074 0.000 1.851 37 A HA -0.213 4.107 4.320 0.000 0.000 0.216 37 A C 2.183 179.799 177.584 0.054 0.000 1.195 37 A CA 1.956 54.031 52.037 0.064 0.000 0.622 37 A CB -0.641 18.400 19.000 0.068 0.000 0.831 37 A HN 0.496 nan 8.150 nan 0.000 0.444 38 K N -0.875 119.558 120.400 0.055 0.000 2.418 38 K HA 0.032 4.352 4.320 0.000 0.000 0.195 38 K C -0.344 176.276 176.600 0.033 0.000 1.035 38 K CA 0.538 56.850 56.287 0.043 0.000 1.003 38 K CB 0.037 32.563 32.500 0.044 0.000 0.793 38 K HN 0.474 nan 8.250 nan 0.000 0.494 39 K N 1.697 122.118 120.400 0.036 0.000 3.150 39 K HA -0.214 4.106 4.320 0.000 0.000 0.267 39 K C -0.816 175.792 176.600 0.014 0.000 1.028 39 K CA 0.997 57.298 56.287 0.024 0.000 0.753 39 K CB -1.598 30.912 32.500 0.017 0.000 1.288 39 K HN 0.541 nan 8.250 nan 0.000 0.473 40 E N -1.108 119.101 120.200 0.015 0.000 2.367 40 E HA 0.412 4.762 4.350 0.000 0.000 0.273 40 E C -0.616 175.971 176.600 -0.023 0.000 0.903 40 E CA -1.124 55.277 56.400 0.001 0.000 0.764 40 E CB 1.955 31.658 29.700 0.005 0.000 1.252 40 E HN 0.085 nan 8.360 nan 0.000 0.446 41 T N 0.616 115.149 114.554 -0.035 0.000 2.771 41 T HA 0.408 4.758 4.350 0.000 0.000 0.291 41 T C -0.651 173.923 174.700 -0.211 0.000 0.954 41 T CA -0.502 61.534 62.100 -0.106 0.000 1.045 41 T CB 0.686 69.490 68.868 -0.108 0.000 0.917 41 T HN 0.316 nan 8.240 nan 0.000 0.484 42 V N 6.159 125.886 119.914 -0.311 0.000 2.350 42 V HA 0.402 4.522 4.120 0.000 0.000 0.285 42 V C -0.587 175.442 176.094 -0.107 0.000 1.014 42 V CA -1.168 61.002 62.300 -0.216 0.000 0.831 42 V CB 0.788 32.414 31.823 -0.328 0.000 1.000 42 V HN 0.937 nan 8.190 nan 0.000 0.433 43 W N 3.904 125.277 121.300 0.120 0.000 2.272 43 W HA 0.479 5.139 4.660 0.000 0.000 0.318 43 W C 1.439 178.062 176.519 0.174 0.000 1.255 43 W CA -0.492 56.995 57.345 0.236 0.000 1.200 43 W CB 0.547 30.129 29.460 0.203 0.000 1.170 43 W HN 0.468 nan 8.180 nan 0.000 0.549 44 R N 1.911 122.696 120.500 0.476 0.000 2.105 44 R HA -0.001 4.340 4.340 0.000 0.000 0.239 44 R C -0.052 176.241 176.300 -0.010 0.000 1.135 44 R CA 1.425 57.679 56.100 0.256 0.000 0.967 44 R CB -0.539 29.960 30.300 0.331 0.000 0.861 44 R HN 0.547 nan 8.270 nan 0.000 0.442 45 L N 0.860 121.884 121.223 -0.333 0.000 2.325 45 L HA 0.256 4.596 4.340 0.000 0.000 0.281 45 L C 0.819 177.461 176.870 -0.380 0.000 1.004 45 L CA -0.755 53.737 54.840 -0.580 0.000 0.823 45 L CB 2.070 43.475 42.059 -1.090 0.000 1.236 45 L HN 0.040 nan 8.230 nan 0.000 0.415 46 E N 1.349 121.438 120.200 -0.185 0.000 2.172 46 E HA -0.357 3.993 4.350 0.000 0.000 0.213 46 E C 1.575 178.070 176.600 -0.175 0.000 1.051 46 E CA 2.306 58.638 56.400 -0.113 0.000 0.860 46 E CB -0.242 29.396 29.700 -0.104 0.000 0.755 46 E HN 0.804 nan 8.360 nan 0.000 0.462 47 E N 0.239 120.306 120.200 -0.221 0.000 2.338 47 E HA -0.175 4.176 4.350 0.000 0.000 0.197 47 E C 1.460 178.030 176.600 -0.050 0.000 1.007 47 E CA 0.885 57.190 56.400 -0.159 0.000 0.849 47 E CB -0.307 29.350 29.700 -0.071 0.000 0.774 47 E HN 0.194 nan 8.360 nan 0.000 0.506 48 F N 1.747 121.618 119.950 -0.132 0.000 2.134 48 F HA 0.082 4.609 4.527 0.000 0.000 0.299 48 F C 2.537 177.874 175.800 -0.773 0.000 1.097 48 F CA 1.137 58.992 58.000 -0.241 0.000 1.264 48 F CB -1.262 37.687 39.000 -0.085 0.000 1.001 48 F HN 0.263 nan 8.300 nan 0.000 0.479 49 G N -0.206 108.111 108.800 -0.805 0.000 2.535 49 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 49 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 49 G C 1.729 176.239 174.900 -0.651 0.000 1.122 49 G CA 0.127 44.519 45.100 -1.180 0.000 0.769 49 G HN 0.279 nan 8.290 nan 0.000 0.549 50 R N -0.886 119.251 120.500 -0.604 0.000 2.299 50 R HA 0.159 4.499 4.340 0.000 0.000 0.197 50 R C 1.013 176.896 176.300 -0.694 0.000 0.971 50 R CA 0.355 56.067 56.100 -0.648 0.000 1.030 50 R CB -0.046 29.779 30.300 -0.792 0.000 0.932 50 R HN 0.437 nan 8.270 nan 0.000 0.477 51 F N -0.460 119.322 119.950 -0.280 0.000 2.740 51 F HA 0.396 4.923 4.527 0.000 0.000 0.304 51 F C 0.788 176.446 175.800 -0.235 0.000 1.098 51 F CA -0.453 57.414 58.000 -0.222 0.000 1.258 51 F CB 0.551 39.430 39.000 -0.201 0.000 1.061 51 F HN -0.161 nan 8.300 nan 0.000 0.598 52 A N -0.871 121.821 122.820 -0.213 0.000 2.587 52 A HA 0.766 5.086 4.320 0.000 0.000 0.293 52 A C -0.720 176.807 177.584 -0.096 0.000 1.087 52 A CA -0.491 51.453 52.037 -0.156 0.000 0.692 52 A CB 1.256 20.179 19.000 -0.128 0.000 1.291 52 A HN -0.109 nan 8.150 nan 0.000 0.407 53 S N -0.373 115.411 115.700 0.138 0.000 2.542 53 S HA 0.846 5.316 4.470 0.000 0.000 0.293 53 S C -1.602 173.166 174.600 0.279 0.000 1.089 53 S CA -0.266 58.078 58.200 0.241 0.000 0.961 53 S CB 1.156 64.403 63.200 0.080 0.000 1.062 53 S HN 0.849 nan 8.310 nan 0.000 0.483 54 F N 1.755 121.691 119.950 -0.024 0.000 2.588 54 F HA 0.449 4.976 4.527 0.000 0.000 0.318 54 F C -1.031 174.665 175.800 -0.173 0.000 1.155 54 F CA -0.605 57.255 58.000 -0.233 0.000 0.967 54 F CB 1.362 39.939 39.000 -0.704 0.000 1.236 54 F HN 0.413 nan 8.300 nan 0.000 0.455 55 E N 4.231 124.053 120.200 -0.630 0.000 2.152 55 E HA 0.433 4.783 4.350 0.000 0.000 0.285 55 E C 0.642 176.973 176.600 -0.450 0.000 1.043 55 E CA 0.235 56.386 56.400 -0.414 0.000 0.839 55 E CB 1.580 31.077 29.700 -0.339 0.000 1.069 55 E HN 0.673 nan 8.360 nan 0.000 0.399 56 A N 3.595 126.326 122.820 -0.149 0.000 1.978 56 A HA -0.278 4.042 4.320 0.000 0.000 0.220 56 A C 1.612 179.138 177.584 -0.097 0.000 1.170 56 A CA 1.433 53.453 52.037 -0.030 0.000 0.636 56 A CB -0.218 18.784 19.000 0.003 0.000 0.810 56 A HN 0.591 nan 8.150 nan 0.000 0.448 57 Q N -0.382 119.338 119.800 -0.134 0.000 2.369 57 Q HA 0.066 4.406 4.340 0.000 0.000 0.206 57 Q C 1.970 177.888 176.000 -0.136 0.000 0.963 57 Q CA 0.982 56.720 55.803 -0.109 0.000 0.894 57 Q CB -0.467 28.217 28.738 -0.090 0.000 0.965 57 Q HN 0.640 nan 8.270 nan 0.000 0.475 58 G N 0.557 109.223 108.800 -0.223 0.000 2.414 58 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 58 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 58 G C 1.472 176.265 174.900 -0.179 0.000 1.188 58 G CA 0.652 45.625 45.100 -0.213 0.000 0.783 58 G HN 0.437 nan 8.290 nan 0.000 0.537 59 A N 0.587 123.241 122.820 -0.276 0.000 1.933 59 A HA 0.100 4.420 4.320 0.000 0.000 0.218 59 A C 2.442 179.898 177.584 -0.213 0.000 1.175 59 A CA 1.253 52.954 52.037 -0.560 0.000 0.628 59 A CB -0.412 18.006 19.000 -0.969 0.000 0.814 59 A HN 0.351 nan 8.150 nan 0.000 0.444 60 L N -0.723 120.434 121.223 -0.111 0.000 2.042 60 L HA -0.229 4.111 4.340 0.000 0.000 0.210 60 L C 3.072 179.931 176.870 -0.019 0.000 1.076 60 L CA 1.173 55.994 54.840 -0.032 0.000 0.749 60 L CB -0.602 41.445 42.059 -0.021 0.000 0.893 60 L HN 0.430 nan 8.230 nan 0.000 0.432 61 A N -0.025 122.774 122.820 -0.036 0.000 1.933 61 A HA -0.228 4.092 4.320 0.000 0.000 0.218 61 A C 2.065 179.653 177.584 0.007 0.000 1.175 61 A CA 2.073 54.099 52.037 -0.018 0.000 0.628 61 A CB -0.615 18.370 19.000 -0.026 0.000 0.814 61 A HN 0.409 nan 8.150 nan 0.000 0.444 62 N N -0.145 118.570 118.700 0.025 0.000 2.188 62 N HA -0.067 4.673 4.740 0.000 0.000 0.184 62 N C 1.455 177.022 175.510 0.095 0.000 1.018 62 N CA 1.151 54.258 53.050 0.094 0.000 0.858 62 N CB -0.181 38.429 38.487 0.205 0.000 0.989 62 N HN 0.372 nan 8.380 nan 0.000 0.426 63 I N 0.530 121.153 120.570 0.089 0.000 2.315 63 I HA -0.113 4.057 4.170 0.000 0.000 0.248 63 I C 2.089 178.181 176.117 -0.041 0.000 1.117 63 I CA 0.658 62.011 61.300 0.088 0.000 1.404 63 I CB -1.349 36.739 38.000 0.146 0.000 1.071 63 I HN 0.069 nan 8.210 nan 0.000 0.419 64 A N 0.788 123.583 122.820 -0.042 0.000 1.908 64 A HA -0.171 4.149 4.320 0.000 0.000 0.218 64 A C 2.495 180.011 177.584 -0.114 0.000 1.181 64 A CA 1.970 53.953 52.037 -0.091 0.000 0.627 64 A CB -0.930 18.044 19.000 -0.043 0.000 0.818 64 A HN 0.256 nan 8.150 nan 0.000 0.445 65 V N 0.454 120.334 119.914 -0.057 0.000 2.427 65 V HA -0.215 3.905 4.120 0.000 0.000 0.248 65 V C 2.135 178.192 176.094 -0.062 0.000 1.051 65 V CA 2.168 64.443 62.300 -0.043 0.000 1.048 65 V CB -0.824 31.000 31.823 0.000 0.000 0.666 65 V HN 0.480 nan 8.190 nan 0.000 0.456 66 D N 0.115 120.481 120.400 -0.057 0.000 2.097 66 D HA -0.178 4.462 4.640 0.000 0.000 0.195 66 D C 2.124 178.317 176.300 -0.179 0.000 0.989 66 D CA 1.474 55.450 54.000 -0.041 0.000 0.827 66 D CB -0.244 40.593 40.800 0.063 0.000 0.966 66 D HN 0.423 nan 8.370 nan 0.000 0.456 67 K N 0.827 120.908 120.400 -0.532 0.000 2.034 67 K HA -0.215 4.105 4.320 0.000 0.000 0.214 67 K C 2.041 178.454 176.600 -0.311 0.000 1.051 67 K CA 1.750 57.524 56.287 -0.855 0.000 0.931 67 K CB -0.164 31.683 32.500 -1.088 0.000 0.715 67 K HN 0.038 nan 8.250 nan 0.000 0.446 68 A N 1.431 124.130 122.820 -0.202 0.000 1.883 68 A HA -0.221 4.099 4.320 0.000 0.000 0.217 68 A C 1.912 179.459 177.584 -0.062 0.000 1.186 68 A CA 2.033 54.011 52.037 -0.099 0.000 0.624 68 A CB -0.750 18.208 19.000 -0.070 0.000 0.822 68 A HN 0.441 nan 8.150 nan 0.000 0.444 69 N N -0.456 118.211 118.700 -0.054 0.000 2.216 69 N HA -0.100 4.640 4.740 0.000 0.000 0.183 69 N C 1.621 177.124 175.510 -0.011 0.000 1.017 69 N CA 1.372 54.407 53.050 -0.024 0.000 0.861 69 N CB -0.533 37.949 38.487 -0.009 0.000 0.986 69 N HN 0.454 nan 8.380 nan 0.000 0.428 70 L N 1.779 123.005 121.223 0.005 0.000 2.042 70 L HA -0.123 4.217 4.340 0.000 0.000 0.210 70 L C 1.674 178.555 176.870 0.019 0.000 1.076 70 L CA 1.791 56.658 54.840 0.045 0.000 0.749 70 L CB -0.495 41.647 42.059 0.137 0.000 0.893 70 L HN 0.111 nan 8.230 nan 0.000 0.432 71 E N -0.489 119.715 120.200 0.008 0.000 2.204 71 E HA -0.165 4.185 4.350 0.000 0.000 0.194 71 E C 2.162 178.738 176.600 -0.040 0.000 0.989 71 E CA 1.078 57.478 56.400 -0.000 0.000 0.824 71 E CB -0.047 29.661 29.700 0.015 0.000 0.756 71 E HN 0.534 nan 8.360 nan 0.000 0.477 72 I N 0.524 121.071 120.570 -0.039 0.000 2.202 72 I HA -0.211 3.959 4.170 0.000 0.000 0.242 72 I C 2.137 178.207 176.117 -0.078 0.000 1.091 72 I CA 1.049 62.319 61.300 -0.051 0.000 1.368 72 I CB -0.653 37.327 38.000 -0.034 0.000 1.058 72 I HN 0.229 nan 8.210 nan 0.000 0.410 73 M N 0.787 120.348 119.600 -0.064 0.000 2.254 73 M HA -0.086 4.394 4.480 0.000 0.000 0.265 73 M C 2.521 178.747 176.300 -0.123 0.000 1.066 73 M CA 1.882 57.139 55.300 -0.072 0.000 1.123 73 M CB -1.936 30.641 32.600 -0.039 0.000 1.388 73 M HN 0.411 nan 8.290 nan 0.000 0.425 74 T N -1.018 113.449 114.554 -0.146 0.000 2.684 74 T HA -0.187 4.163 4.350 0.000 0.000 0.267 74 T C 2.003 176.361 174.700 -0.569 0.000 1.036 74 T CA 1.398 63.343 62.100 -0.257 0.000 1.148 74 T CB -0.289 68.469 68.868 -0.183 0.000 0.863 74 T HN 0.331 nan 8.240 nan 0.000 0.436 75 K N 0.743 120.818 120.400 -0.543 0.000 2.097 75 K HA -0.015 4.305 4.320 0.000 0.000 0.205 75 K C 2.717 179.129 176.600 -0.313 0.000 1.050 75 K CA 1.051 56.975 56.287 -0.604 0.000 0.938 75 K CB -0.149 32.192 32.500 -0.265 0.000 0.718 75 K HN 0.319 nan 8.250 nan 0.000 0.442 76 R N 0.775 121.158 120.500 -0.195 0.000 2.120 76 R HA -0.071 4.269 4.340 0.000 0.000 0.234 76 R C 1.806 178.047 176.300 -0.099 0.000 1.123 76 R CA 1.986 58.020 56.100 -0.110 0.000 0.975 76 R CB -0.160 30.094 30.300 -0.077 0.000 0.866 76 R HN 0.149 nan 8.270 nan 0.000 0.446 77 S N -0.342 115.278 115.700 -0.133 0.000 2.605 77 S HA 0.040 4.510 4.470 0.000 0.000 0.217 77 S C 0.377 174.940 174.600 -0.062 0.000 0.958 77 S CA 0.110 58.259 58.200 -0.086 0.000 0.919 77 S CB -0.147 63.007 63.200 -0.076 0.000 0.780 77 S HN 0.511 nan 8.310 nan 0.000 0.507 78 N N 1.495 120.145 118.700 -0.083 0.000 2.705 78 N HA -0.277 4.463 4.740 0.000 0.000 0.255 78 N C -0.912 174.692 175.510 0.158 0.000 1.008 78 N CA 0.930 54.013 53.050 0.055 0.000 0.742 78 N CB -2.428 36.113 38.487 0.091 0.000 0.906 78 N HN 0.692 nan 8.380 nan 0.000 0.541 79 Y N -3.446 116.853 120.300 -0.001 0.000 3.929 79 Y HA -0.305 4.246 4.550 0.000 0.000 0.225 79 Y C 0.800 176.696 175.900 -0.008 0.000 1.200 79 Y CA 1.104 59.201 58.100 -0.004 0.000 1.791 79 Y CB -2.591 35.865 38.460 -0.006 0.000 1.561 79 Y HN 0.460 nan 8.280 nan 0.000 0.657 80 T N 0.685 115.278 114.554 0.065 0.000 2.752 80 T HA 0.501 4.851 4.350 0.000 0.000 0.295 80 T C -1.332 173.386 174.700 0.030 0.000 0.923 80 T CA -1.333 60.791 62.100 0.042 0.000 1.112 80 T CB 1.508 70.387 68.868 0.018 0.000 0.884 80 T HN 0.191 nan 8.240 nan 0.000 0.525 81 P HA 0.339 nan 4.420 nan 0.000 0.274 81 P C 0.273 177.579 177.300 0.010 0.000 1.231 81 P CA -0.912 62.196 63.100 0.014 0.000 0.790 81 P CB 0.826 32.523 31.700 -0.005 0.000 0.951 82 I N 1.562 122.139 120.570 0.012 0.000 2.815 82 I HA -0.013 4.157 4.170 0.000 0.000 0.291 82 I C 0.457 176.589 176.117 0.026 0.000 1.209 82 I CA 0.284 61.598 61.300 0.023 0.000 1.431 82 I CB 0.605 38.627 38.000 0.038 0.000 1.351 82 I HN 0.459 nan 8.210 nan 0.000 0.585 83 T N 4.183 118.759 114.554 0.035 0.000 2.744 83 T HA 0.332 4.682 4.350 0.000 0.000 0.291 83 T C -0.098 174.651 174.700 0.081 0.000 0.957 83 T CA -1.021 61.106 62.100 0.044 0.000 1.002 83 T CB 0.368 69.255 68.868 0.031 0.000 0.919 83 T HN 0.499 nan 8.240 nan 0.000 0.468 84 N N 2.715 121.482 118.700 0.112 0.000 2.447 84 N HA 0.140 4.880 4.740 0.000 0.000 0.263 84 N C -0.550 175.064 175.510 0.174 0.000 1.226 84 N CA -0.141 53.031 53.050 0.204 0.000 0.906 84 N CB 0.968 39.601 38.487 0.244 0.000 1.060 84 N HN 0.495 nan 8.380 nan 0.000 0.468 85 V N 5.212 125.239 119.914 0.188 0.000 2.328 85 V HA 0.259 4.379 4.120 0.000 0.000 0.278 85 V C -1.888 174.237 176.094 0.052 0.000 1.021 85 V CA -1.696 60.665 62.300 0.100 0.000 0.838 85 V CB 1.546 33.399 31.823 0.050 0.000 0.999 85 V HN 0.546 nan 8.190 nan 0.000 0.447 86 P HA 0.229 nan 4.420 nan 0.000 0.268 86 P C -2.572 174.635 177.300 -0.155 0.000 1.205 86 P CA -1.140 61.904 63.100 -0.094 0.000 0.771 86 P CB 0.410 32.107 31.700 -0.005 0.000 0.858 87 P HA 0.199 nan 4.420 nan 0.000 0.279 87 P C -0.635 176.568 177.300 -0.161 0.000 1.282 87 P CA -0.083 62.894 63.100 -0.206 0.000 0.788 87 P CB 0.961 32.365 31.700 -0.494 0.000 1.139 88 E N 0.170 120.276 120.200 -0.157 0.000 2.373 88 E HA 0.355 4.705 4.350 0.000 0.000 0.251 88 E C -1.478 174.993 176.600 -0.215 0.000 0.923 88 E CA -0.595 55.707 56.400 -0.164 0.000 0.798 88 E CB 1.146 30.755 29.700 -0.152 0.000 1.303 88 E HN 0.060 nan 8.360 nan 0.000 0.412 89 V N 3.050 122.852 119.914 -0.185 0.000 2.539 89 V HA 0.536 4.657 4.120 0.000 0.000 0.292 89 V C 0.244 176.261 176.094 -0.128 0.000 1.045 89 V CA -0.332 61.858 62.300 -0.183 0.000 0.945 89 V CB 1.618 33.328 31.823 -0.188 0.000 0.993 89 V HN 0.711 nan 8.190 nan 0.000 0.464 90 T N 3.365 117.862 114.554 -0.094 0.000 2.956 90 T HA 0.645 4.995 4.350 0.000 0.000 0.312 90 T C -1.650 173.091 174.700 0.068 0.000 1.151 90 T CA -0.356 61.738 62.100 -0.011 0.000 1.024 90 T CB 1.740 70.594 68.868 -0.022 0.000 1.140 90 T HN 0.372 nan 8.240 nan 0.000 0.473 91 V N 5.628 125.601 119.914 0.097 0.000 2.444 91 V HA 0.738 4.858 4.120 0.000 0.000 0.294 91 V C -0.972 175.191 176.094 0.115 0.000 1.022 91 V CA -0.664 61.702 62.300 0.110 0.000 0.850 91 V CB 0.998 32.888 31.823 0.112 0.000 0.992 91 V HN 0.911 nan 8.190 nan 0.000 0.426 92 L N 2.606 123.869 121.223 0.067 0.000 2.403 92 L HA 0.895 5.235 4.340 0.000 0.000 0.253 92 L C 0.013 176.833 176.870 -0.084 0.000 1.045 92 L CA -0.756 54.098 54.840 0.022 0.000 0.845 92 L CB 1.373 43.499 42.059 0.112 0.000 1.447 92 L HN 0.481 nan 8.230 nan 0.000 0.411 93 T N -1.321 113.180 114.554 -0.088 0.000 2.875 93 T HA 0.239 4.590 4.350 0.000 0.000 0.284 93 T C 0.840 175.545 174.700 0.009 0.000 0.995 93 T CA -0.144 61.905 62.100 -0.084 0.000 1.060 93 T CB 1.143 69.979 68.868 -0.054 0.000 0.967 93 T HN 0.785 nan 8.240 nan 0.000 0.476 94 N N 1.832 120.544 118.700 0.020 0.000 2.091 94 N HA -0.171 4.569 4.740 0.000 0.000 0.193 94 N C 0.408 175.925 175.510 0.012 0.000 1.021 94 N CA 1.740 54.804 53.050 0.022 0.000 0.862 94 N CB 0.100 38.591 38.487 0.008 0.000 1.018 94 N HN 0.794 nan 8.380 nan 0.000 0.429 95 S N -2.332 113.373 115.700 0.009 0.000 2.638 95 S HA 0.544 5.014 4.470 0.000 0.000 0.274 95 S C -2.993 171.629 174.600 0.037 0.000 1.157 95 S CA -1.544 56.666 58.200 0.016 0.000 0.826 95 S CB 1.497 64.696 63.200 -0.002 0.000 1.139 95 S HN -0.021 nan 8.310 nan 0.000 0.474 96 P HA 0.036 nan 4.420 nan 0.000 0.261 96 P C -0.553 176.796 177.300 0.081 0.000 1.158 96 P CA 0.048 63.185 63.100 0.063 0.000 0.758 96 P CB -0.081 31.647 31.700 0.046 0.000 0.763 97 V N 4.392 124.384 119.914 0.130 0.000 2.389 97 V HA 0.117 4.238 4.120 0.000 0.000 0.264 97 V C 0.895 177.130 176.094 0.236 0.000 1.049 97 V CA 0.046 62.476 62.300 0.216 0.000 0.932 97 V CB -0.323 31.721 31.823 0.370 0.000 1.011 97 V HN 0.465 nan 8.190 nan 0.000 0.475 98 E N 3.434 123.755 120.200 0.201 0.000 2.214 98 E HA 0.411 4.761 4.350 0.000 0.000 0.274 98 E C -0.472 176.272 176.600 0.241 0.000 0.977 98 E CA -0.929 55.594 56.400 0.205 0.000 0.827 98 E CB 2.047 31.802 29.700 0.093 0.000 1.130 98 E HN 0.454 nan 8.360 nan 0.000 0.394 99 L N 3.908 125.267 121.223 0.226 0.000 2.562 99 L HA 0.032 4.372 4.340 0.000 0.000 0.271 99 L C 0.331 177.190 176.870 -0.017 0.000 1.167 99 L CA 0.909 55.770 54.840 0.035 0.000 0.917 99 L CB -0.510 41.550 42.059 0.001 0.000 1.187 99 L HN 0.765 nan 8.230 nan 0.000 0.482 100 R N 2.796 123.259 120.500 -0.062 0.000 3.516 100 R HA -0.215 4.125 4.340 0.000 0.000 0.271 100 R C -0.511 175.753 176.300 -0.061 0.000 1.098 100 R CA 0.702 56.764 56.100 -0.063 0.000 0.732 100 R CB -0.862 29.406 30.300 -0.053 0.000 1.152 100 R HN 0.631 nan 8.270 nan 0.000 0.455 101 E N 0.345 120.504 120.200 -0.068 0.000 2.176 101 E HA 0.338 4.689 4.350 0.000 0.000 0.267 101 E C -2.482 174.018 176.600 -0.167 0.000 0.893 101 E CA -2.420 53.929 56.400 -0.084 0.000 0.761 101 E CB 1.188 30.862 29.700 -0.043 0.000 1.133 101 E HN -0.127 nan 8.360 nan 0.000 0.409 102 P HA 0.026 nan 4.420 nan 0.000 0.265 102 P C -0.800 176.311 177.300 -0.315 0.000 1.187 102 P CA 0.194 63.144 63.100 -0.251 0.000 0.766 102 P CB 0.504 32.107 31.700 -0.161 0.000 0.820 103 N N 0.707 119.108 118.700 -0.499 0.000 3.039 103 N HA 0.486 5.226 4.740 0.000 0.000 0.257 103 N C -1.976 173.354 175.510 -0.299 0.000 1.497 103 N CA -0.440 52.339 53.050 -0.453 0.000 0.861 103 N CB 1.937 40.044 38.487 -0.634 0.000 1.479 103 N HN -0.045 nan 8.380 nan 0.000 0.547 104 V N 1.486 121.368 119.914 -0.052 0.000 2.577 104 V HA 0.500 4.621 4.120 0.000 0.000 0.303 104 V C 0.093 176.267 176.094 0.133 0.000 1.042 104 V CA -0.783 61.571 62.300 0.089 0.000 0.872 104 V CB 1.612 33.462 31.823 0.046 0.000 0.998 104 V HN 0.474 nan 8.190 nan 0.000 0.423 105 L N 5.089 126.288 121.223 -0.040 0.000 2.380 105 L HA 0.465 4.805 4.340 0.000 0.000 0.273 105 L C -0.469 176.383 176.870 -0.029 0.000 1.138 105 L CA 0.125 54.769 54.840 -0.327 0.000 0.832 105 L CB 0.901 42.440 42.059 -0.867 0.000 1.124 105 L HN 0.531 nan 8.230 nan 0.000 0.454 106 I N 2.972 123.585 120.570 0.072 0.000 2.382 106 I HA 0.184 4.354 4.170 0.000 0.000 0.286 106 I C -0.352 175.897 176.117 0.219 0.000 1.002 106 I CA -0.279 61.107 61.300 0.145 0.000 1.135 106 I CB 1.608 39.669 38.000 0.103 0.000 1.288 106 I HN 0.515 nan 8.210 nan 0.000 0.448 107 c N 7.784 126.538 118.600 0.256 0.000 2.373 107 c HA 0.390 4.961 4.570 0.000 0.000 0.354 107 c C -0.238 173.884 174.090 0.054 0.000 1.249 107 c CA -0.340 55.993 56.329 0.007 0.000 1.784 107 c CB -0.604 41.658 42.510 -0.412 0.000 2.408 107 c HN 0.599 nan 8.230 nan 0.000 0.542 108 F N 8.066 127.942 119.950 -0.124 0.000 2.361 108 F HA 0.633 5.160 4.527 0.000 0.000 0.364 108 F C -0.389 175.260 175.800 -0.252 0.000 1.117 108 F CA -1.712 56.159 58.000 -0.215 0.000 1.071 108 F CB 0.693 39.645 39.000 -0.080 0.000 1.188 108 F HN 0.459 nan 8.300 nan 0.000 0.464 109 I N 5.814 126.413 120.570 0.048 0.000 2.355 109 I HA 0.307 4.477 4.170 0.000 0.000 0.288 109 I C -0.601 175.519 176.117 0.005 0.000 0.999 109 I CA -0.311 60.908 61.300 -0.135 0.000 1.163 109 I CB 1.373 39.222 38.000 -0.251 0.000 1.316 109 I HN 0.344 nan 8.210 nan 0.000 0.454 110 D N 5.838 126.181 120.400 -0.096 0.000 2.671 110 D HA 0.378 5.018 4.640 0.000 0.000 0.232 110 D C -0.715 175.646 176.300 0.101 0.000 1.114 110 D CA -0.563 53.398 54.000 -0.066 0.000 0.858 110 D CB 1.745 42.231 40.800 -0.523 0.000 1.544 110 D HN 0.391 nan 8.370 nan 0.000 0.471 111 K N 1.409 121.838 120.400 0.049 0.000 3.353 111 K HA -0.181 4.140 4.320 0.000 0.000 0.272 111 K C -0.848 175.780 176.600 0.046 0.000 1.071 111 K CA 0.482 56.750 56.287 -0.031 0.000 0.789 111 K CB -1.924 30.535 32.500 -0.069 0.000 1.325 111 K HN 0.396 nan 8.250 nan 0.000 0.464 112 F N -2.714 117.187 119.950 -0.082 0.000 2.626 112 F HA 0.816 5.343 4.527 0.000 0.000 0.311 112 F C -0.410 175.416 175.800 0.044 0.000 1.088 112 F CA -0.917 57.016 58.000 -0.112 0.000 0.949 112 F CB 2.400 41.234 39.000 -0.277 0.000 1.322 112 F HN -0.129 nan 8.300 nan 0.000 0.461 113 T N 2.143 116.819 114.554 0.205 0.000 2.853 113 T HA 0.570 4.920 4.350 0.000 0.000 0.311 113 T C -3.104 171.867 174.700 0.452 0.000 1.307 113 T CA -1.599 60.666 62.100 0.275 0.000 1.019 113 T CB 2.226 71.168 68.868 0.122 0.000 1.264 113 T HN 0.622 nan 8.240 nan 0.000 0.497 114 P HA 0.305 nan 4.420 nan 0.000 0.273 114 P C -2.629 174.677 177.300 0.010 0.000 1.250 114 P CA -1.392 61.795 63.100 0.146 0.000 0.793 114 P CB -0.306 31.467 31.700 0.121 0.000 1.011 115 P HA 0.119 nan 4.420 nan 0.000 0.218 115 P C -0.675 175.963 177.300 -1.103 0.000 1.793 115 P CA 0.131 62.438 63.100 -1.322 0.000 0.941 115 P CB -0.247 29.835 31.700 -2.696 0.000 1.919 116 V N 1.287 120.950 119.914 -0.418 0.000 2.531 116 V HA 0.452 4.572 4.120 0.000 0.000 0.301 116 V C -0.230 175.695 176.094 -0.281 0.000 1.034 116 V CA -0.854 61.242 62.300 -0.340 0.000 0.865 116 V CB 2.873 34.367 31.823 -0.548 0.000 0.995 116 V HN 0.028 nan 8.190 nan 0.000 0.424 117 V N 5.400 125.269 119.914 -0.074 0.000 2.697 117 V HA 0.523 4.643 4.120 0.000 0.000 0.300 117 V C -1.021 174.989 176.094 -0.140 0.000 1.115 117 V CA -0.545 61.675 62.300 -0.134 0.000 0.912 117 V CB 2.312 34.077 31.823 -0.096 0.000 1.024 117 V HN 0.890 nan 8.190 nan 0.000 0.431 118 N N 4.470 123.041 118.700 -0.215 0.000 2.434 118 N HA 0.597 5.337 4.740 0.000 0.000 0.272 118 N C -0.847 174.535 175.510 -0.213 0.000 1.040 118 N CA -0.018 52.931 53.050 -0.168 0.000 0.956 118 N CB 1.974 40.369 38.487 -0.153 0.000 1.108 118 N HN 0.464 nan 8.380 nan 0.000 0.481 119 V N 1.827 121.605 119.914 -0.226 0.000 2.656 119 V HA 0.530 4.650 4.120 0.000 0.000 0.307 119 V C -0.295 175.633 176.094 -0.277 0.000 1.051 119 V CA -0.542 61.527 62.300 -0.385 0.000 0.893 119 V CB 2.219 33.567 31.823 -0.791 0.000 0.999 119 V HN 0.615 nan 8.190 nan 0.000 0.426 120 T N 2.651 117.030 114.554 -0.293 0.000 2.921 120 T HA 0.426 4.776 4.350 0.000 0.000 0.297 120 T C -0.993 173.594 174.700 -0.187 0.000 1.013 120 T CA -0.469 61.544 62.100 -0.145 0.000 0.990 120 T CB 1.069 69.903 68.868 -0.057 0.000 1.023 120 T HN 0.530 nan 8.240 nan 0.000 0.447 121 W N 2.545 123.843 121.300 -0.004 0.000 2.261 121 W HA 0.621 5.281 4.660 0.000 0.000 0.323 121 W C -0.394 176.149 176.519 0.041 0.000 1.243 121 W CA -0.737 56.627 57.345 0.032 0.000 1.210 121 W CB 0.586 30.087 29.460 0.070 0.000 1.149 121 W HN 0.374 nan 8.180 nan 0.000 0.562 122 L N 3.576 124.998 121.223 0.332 0.000 2.385 122 L HA 0.500 4.840 4.340 0.000 0.000 0.273 122 L C -0.055 176.912 176.870 0.160 0.000 0.990 122 L CA -1.022 53.934 54.840 0.193 0.000 0.821 122 L CB 1.789 43.916 42.059 0.113 0.000 1.279 122 L HN 0.314 nan 8.230 nan 0.000 0.412 123 R N 3.399 123.916 120.500 0.029 0.000 2.295 123 R HA 0.315 4.655 4.340 0.000 0.000 0.324 123 R C -0.237 175.983 176.300 -0.133 0.000 0.968 123 R CA -0.328 55.645 56.100 -0.212 0.000 0.837 123 R CB 0.574 30.700 30.300 -0.290 0.000 1.133 123 R HN 0.769 nan 8.270 nan 0.000 0.450 124 N N 2.946 121.563 118.700 -0.137 0.000 2.708 124 N HA -0.224 4.516 4.740 0.000 0.000 0.249 124 N C 0.510 176.013 175.510 -0.012 0.000 1.097 124 N CA 1.393 54.410 53.050 -0.055 0.000 0.710 124 N CB -0.897 37.552 38.487 -0.063 0.000 1.032 124 N HN 1.079 nan 8.380 nan 0.000 0.551 125 G N -0.982 107.824 108.800 0.010 0.000 2.157 125 G HA2 -0.319 3.641 3.960 0.000 0.000 0.248 125 G HA3 -0.319 3.641 3.960 0.000 0.000 0.248 125 G C -0.125 174.788 174.900 0.022 0.000 0.979 125 G CA 0.685 45.798 45.100 0.023 0.000 0.650 125 G HN 0.472 nan 8.290 nan 0.000 0.529 126 K N 1.495 121.906 120.400 0.019 0.000 2.323 126 K HA 0.448 4.768 4.320 0.000 0.000 0.259 126 K C -2.594 174.035 176.600 0.048 0.000 0.947 126 K CA -1.979 54.323 56.287 0.025 0.000 0.819 126 K CB 2.740 35.248 32.500 0.014 0.000 1.109 126 K HN 0.038 nan 8.250 nan 0.000 0.429 127 P HA 0.018 nan 4.420 nan 0.000 0.271 127 P C -0.444 176.914 177.300 0.098 0.000 1.216 127 P CA -0.292 62.857 63.100 0.082 0.000 0.771 127 P CB 0.736 32.474 31.700 0.062 0.000 0.864 128 V N 4.228 124.230 119.914 0.148 0.000 2.318 128 V HA 0.103 4.223 4.120 0.000 0.000 0.271 128 V C 1.512 177.694 176.094 0.147 0.000 1.030 128 V CA 0.041 62.425 62.300 0.140 0.000 0.844 128 V CB 0.434 32.350 31.823 0.155 0.000 1.015 128 V HN 0.589 nan 8.190 nan 0.000 0.460 129 T N 1.548 116.164 114.554 0.105 0.000 2.852 129 T HA 0.001 4.351 4.350 0.000 0.000 0.256 129 T C 0.931 175.687 174.700 0.093 0.000 1.038 129 T CA 0.899 63.058 62.100 0.099 0.000 1.141 129 T CB -0.029 68.882 68.868 0.072 0.000 0.869 129 T HN 0.716 nan 8.240 nan 0.000 0.439 130 T N -0.842 113.755 114.554 0.071 0.000 2.867 130 T HA 0.595 4.945 4.350 0.000 0.000 0.282 130 T C 1.225 175.951 174.700 0.044 0.000 1.000 130 T CA -0.029 62.105 62.100 0.056 0.000 1.042 130 T CB 1.560 70.453 68.868 0.042 0.000 0.973 130 T HN 0.540 nan 8.240 nan 0.000 0.465 131 G N 1.087 109.909 108.800 0.036 0.000 2.213 131 G HA2 -0.228 3.732 3.960 0.000 0.000 0.226 131 G HA3 -0.228 3.732 3.960 0.000 0.000 0.226 131 G C 0.038 174.947 174.900 0.015 0.000 0.992 131 G CA -0.184 44.926 45.100 0.016 0.000 0.632 131 G HN 1.075 nan 8.290 nan 0.000 0.511 132 V N 0.739 120.685 119.914 0.054 0.000 3.003 132 V HA 0.703 4.824 4.120 0.000 0.000 0.305 132 V C 0.785 176.949 176.094 0.117 0.000 1.078 132 V CA 0.531 62.894 62.300 0.106 0.000 1.083 132 V CB 1.535 33.497 31.823 0.231 0.000 1.039 132 V HN 1.046 nan 8.190 nan 0.000 0.481 133 S N 1.544 117.344 115.700 0.168 0.000 2.556 133 S HA 0.670 5.140 4.470 0.000 0.000 0.271 133 S C -1.178 173.519 174.600 0.161 0.000 1.135 133 S CA -0.647 57.638 58.200 0.141 0.000 0.858 133 S CB 1.941 65.204 63.200 0.105 0.000 1.114 133 S HN 1.057 nan 8.310 nan 0.000 0.468 134 E N 0.638 120.862 120.200 0.040 0.000 2.413 134 E HA 0.589 4.939 4.350 0.000 0.000 0.277 134 E C -0.787 175.805 176.600 -0.014 0.000 0.958 134 E CA -1.022 55.285 56.400 -0.156 0.000 0.779 134 E CB 1.427 30.731 29.700 -0.660 0.000 1.278 134 E HN 0.635 nan 8.360 nan 0.000 0.456 135 T N -1.347 113.212 114.554 0.009 0.000 2.881 135 T HA 0.518 4.868 4.350 0.000 0.000 0.278 135 T C 1.015 175.617 174.700 -0.164 0.000 0.982 135 T CA -0.257 61.853 62.100 0.017 0.000 0.989 135 T CB 1.071 70.051 68.868 0.187 0.000 1.058 135 T HN 0.643 nan 8.240 nan 0.000 0.529 136 V N -1.362 118.420 119.914 -0.219 0.000 3.698 136 V HA 0.486 4.606 4.120 0.000 0.000 0.280 136 V C 0.100 176.083 176.094 -0.186 0.000 0.995 136 V CA -1.128 61.012 62.300 -0.267 0.000 1.000 136 V CB -0.599 31.054 31.823 -0.284 0.000 1.248 136 V HN 0.743 nan 8.190 nan 0.000 0.429 137 F N 1.332 121.347 119.950 0.109 0.000 2.466 137 F HA 0.533 5.060 4.527 0.000 0.000 0.363 137 F C 0.143 176.092 175.800 0.248 0.000 1.109 137 F CA -0.111 57.990 58.000 0.169 0.000 1.161 137 F CB -0.017 38.982 39.000 -0.001 0.000 1.117 137 F HN 0.223 nan 8.300 nan 0.000 0.539 138 L N 6.578 128.030 121.223 0.382 0.000 2.357 138 L HA 0.458 4.798 4.340 0.000 0.000 0.273 138 L C -1.980 175.065 176.870 0.292 0.000 1.080 138 L CA -1.791 53.229 54.840 0.300 0.000 0.803 138 L CB 0.304 42.518 42.059 0.258 0.000 1.174 138 L HN 0.349 nan 8.230 nan 0.000 0.443 139 P HA 0.351 nan 4.420 nan 0.000 0.276 139 P C -1.086 176.175 177.300 -0.065 0.000 1.261 139 P CA -0.626 62.473 63.100 -0.001 0.000 0.800 139 P CB 1.006 32.703 31.700 -0.005 0.000 1.066 140 R N -0.584 119.808 120.500 -0.181 0.000 2.837 140 R HA 0.225 4.565 4.340 0.000 0.000 0.271 140 R C 0.916 177.083 176.300 -0.221 0.000 0.993 140 R CA -0.576 55.424 56.100 -0.167 0.000 0.931 140 R CB 0.892 31.074 30.300 -0.198 0.000 1.206 140 R HN 0.301 nan 8.270 nan 0.000 0.474 141 E N 1.119 121.185 120.200 -0.224 0.000 2.150 141 E HA -0.173 4.177 4.350 0.000 0.000 0.193 141 E C 0.793 176.983 176.600 -0.682 0.000 0.985 141 E CA 1.895 58.108 56.400 -0.311 0.000 0.814 141 E CB 0.038 29.624 29.700 -0.190 0.000 0.752 141 E HN 0.619 nan 8.360 nan 0.000 0.466 142 D N -1.561 118.519 120.400 -0.534 0.000 2.349 142 D HA -0.105 4.535 4.640 0.000 0.000 0.224 142 D C -0.192 175.766 176.300 -0.569 0.000 1.029 142 D CA 0.686 54.348 54.000 -0.562 0.000 0.879 142 D CB -0.555 40.079 40.800 -0.276 0.000 0.906 142 D HN 0.483 nan 8.370 nan 0.000 0.528 143 H N -2.403 116.529 119.070 -0.231 0.000 3.257 143 H HA -0.130 4.426 4.556 0.000 0.000 0.222 143 H C -0.045 174.987 175.328 -0.493 0.000 1.143 143 H CA 0.408 56.258 56.048 -0.330 0.000 1.152 143 H CB -2.142 27.480 29.762 -0.234 0.000 1.188 143 H HN 0.207 nan 8.280 nan 0.000 0.315 144 L N -0.278 120.709 121.223 -0.394 0.000 2.543 144 L HA 0.470 4.810 4.340 0.000 0.000 0.231 144 L C 0.755 177.171 176.870 -0.757 0.000 1.194 144 L CA -0.389 54.149 54.840 -0.504 0.000 0.823 144 L CB 0.279 42.158 42.059 -0.300 0.000 1.374 144 L HN -0.039 nan 8.230 nan 0.000 0.507 145 F N -0.900 118.676 119.950 -0.623 0.000 2.613 145 F HA 0.696 5.223 4.527 0.000 0.000 0.342 145 F C 0.062 175.421 175.800 -0.736 0.000 1.066 145 F CA -0.667 56.901 58.000 -0.719 0.000 1.002 145 F CB 1.625 40.076 39.000 -0.916 0.000 1.319 145 F HN 0.221 nan 8.300 nan 0.000 0.495 146 R N 1.569 122.080 120.500 0.018 0.000 2.594 146 R HA 0.444 4.785 4.340 0.000 0.000 0.265 146 R C -1.921 174.560 176.300 0.302 0.000 1.070 146 R CA -0.789 55.457 56.100 0.243 0.000 0.909 146 R CB 2.155 32.554 30.300 0.166 0.000 1.243 146 R HN 0.746 nan 8.270 nan 0.000 0.455 147 K N 3.454 123.961 120.400 0.178 0.000 2.542 147 K HA 0.386 4.707 4.320 0.000 0.000 0.259 147 K C -1.812 174.647 176.600 -0.234 0.000 0.932 147 K CA -0.561 55.739 56.287 0.021 0.000 0.820 147 K CB 1.396 33.920 32.500 0.040 0.000 1.345 147 K HN 0.326 nan 8.250 nan 0.000 0.432 148 F N 1.855 121.801 119.950 -0.007 0.000 2.482 148 F HA 0.385 4.912 4.527 0.000 0.000 0.331 148 F C 0.002 175.631 175.800 -0.286 0.000 1.115 148 F CA -0.668 57.211 58.000 -0.201 0.000 0.955 148 F CB 1.496 40.266 39.000 -0.384 0.000 1.136 148 F HN 0.464 nan 8.300 nan 0.000 0.452 149 H N 1.431 120.379 119.070 -0.204 0.000 2.529 149 H HA 0.565 5.121 4.556 0.000 0.000 0.348 149 H C -1.391 173.897 175.328 -0.067 0.000 1.152 149 H CA -0.826 55.194 56.048 -0.046 0.000 1.202 149 H CB 1.379 31.151 29.762 0.018 0.000 1.562 149 H HN 0.454 nan 8.280 nan 0.000 0.515 150 Y N 1.511 122.074 120.300 0.438 0.000 2.462 150 Y HA 0.421 4.971 4.550 0.000 0.000 0.346 150 Y C -1.045 174.827 175.900 -0.047 0.000 0.976 150 Y CA -1.080 57.143 58.100 0.205 0.000 1.044 150 Y CB 1.851 40.347 38.460 0.060 0.000 1.230 150 Y HN 0.388 nan 8.280 nan 0.000 0.455 151 L N 6.293 127.365 121.223 -0.252 0.000 2.457 151 L HA 0.640 4.980 4.340 0.000 0.000 0.266 151 L C -2.979 173.743 176.870 -0.247 0.000 0.979 151 L CA -2.241 52.275 54.840 -0.539 0.000 0.857 151 L CB 1.605 42.798 42.059 -1.442 0.000 1.213 151 L HN 0.245 nan 8.230 nan 0.000 0.418 152 P HA 0.380 nan 4.420 nan 0.000 0.275 152 P C -1.278 176.066 177.300 0.074 0.000 1.227 152 P CA 0.151 63.247 63.100 -0.006 0.000 0.781 152 P CB 0.714 32.384 31.700 -0.050 0.000 0.906 153 F N 0.068 119.907 119.950 -0.185 0.000 2.693 153 F HA 0.520 5.047 4.527 0.000 0.000 0.309 153 F C -2.111 173.646 175.800 -0.072 0.000 1.129 153 F CA -1.555 56.363 58.000 -0.137 0.000 0.948 153 F CB 0.790 39.628 39.000 -0.270 0.000 1.315 153 F HN 0.040 nan 8.300 nan 0.000 0.447 154 L N 3.696 124.898 121.223 -0.035 0.000 2.255 154 L HA 0.481 4.821 4.340 0.000 0.000 0.289 154 L C -2.338 174.580 176.870 0.080 0.000 1.046 154 L CA -1.819 52.956 54.840 -0.108 0.000 0.816 154 L CB 1.489 43.536 42.059 -0.020 0.000 1.197 154 L HN 0.432 nan 8.230 nan 0.000 0.427 155 P HA 0.115 nan 4.420 nan 0.000 0.268 155 P C -0.912 176.404 177.300 0.028 0.000 1.204 155 P CA -0.053 63.213 63.100 0.276 0.000 0.768 155 P CB 1.046 32.901 31.700 0.258 0.000 0.842 156 S N -0.504 115.185 115.700 -0.018 0.000 2.578 156 S HA 0.276 4.746 4.470 0.000 0.000 0.272 156 S C 0.833 175.306 174.600 -0.212 0.000 1.145 156 S CA -0.286 57.784 58.200 -0.217 0.000 0.835 156 S CB 0.348 63.527 63.200 -0.036 0.000 1.104 156 S HN 0.377 nan 8.310 nan 0.000 0.458 157 T N -0.724 113.686 114.554 -0.240 0.000 2.929 157 T HA -0.057 4.293 4.350 0.000 0.000 0.271 157 T C 1.296 176.002 174.700 0.009 0.000 1.085 157 T CA 1.694 63.754 62.100 -0.066 0.000 1.125 157 T CB -0.510 68.334 68.868 -0.041 0.000 0.874 157 T HN 0.682 nan 8.240 nan 0.000 0.494 158 E N 2.128 122.330 120.200 0.003 0.000 2.072 158 E HA -0.049 4.301 4.350 0.000 0.000 0.190 158 E C 0.185 176.799 176.600 0.023 0.000 0.982 158 E CA 0.886 57.294 56.400 0.014 0.000 0.803 158 E CB 0.043 29.749 29.700 0.010 0.000 0.755 158 E HN 0.698 nan 8.360 nan 0.000 0.453 159 D N 0.633 121.064 120.400 0.052 0.000 2.168 159 D HA 0.195 4.836 4.640 0.000 0.000 0.246 159 D C -0.044 176.276 176.300 0.033 0.000 1.050 159 D CA -0.541 53.445 54.000 -0.025 0.000 0.857 159 D CB 1.960 42.671 40.800 -0.147 0.000 1.169 159 D HN 0.020 nan 8.370 nan 0.000 0.453 160 V N -0.574 119.318 119.914 -0.037 0.000 2.716 160 V HA 0.611 4.731 4.120 0.000 0.000 0.304 160 V C -1.088 174.935 176.094 -0.118 0.000 1.053 160 V CA -0.556 61.776 62.300 0.054 0.000 0.984 160 V CB 0.773 32.731 31.823 0.226 0.000 1.021 160 V HN 0.455 nan 8.190 nan 0.000 0.467 161 Y N 0.278 120.625 120.300 0.078 0.000 2.536 161 Y HA 0.719 5.269 4.550 0.000 0.000 0.347 161 Y C -0.067 175.899 175.900 0.110 0.000 1.000 161 Y CA -0.767 57.408 58.100 0.126 0.000 1.051 161 Y CB 2.265 40.810 38.460 0.141 0.000 1.259 161 Y HN 0.736 nan 8.280 nan 0.000 0.468 162 D N 0.326 120.934 120.400 0.346 0.000 2.645 162 D HA 0.283 4.923 4.640 0.000 0.000 0.228 162 D C -1.553 174.824 176.300 0.130 0.000 1.148 162 D CA -0.354 53.780 54.000 0.223 0.000 0.860 162 D CB 2.861 43.762 40.800 0.169 0.000 1.548 162 D HN 0.512 nan 8.370 nan 0.000 0.460 163 c N 2.064 120.608 118.600 -0.094 0.000 2.294 163 c HA 0.412 4.982 4.570 0.000 0.000 0.319 163 c C 0.152 174.061 174.090 -0.301 0.000 1.164 163 c CA -0.595 55.474 56.329 -0.434 0.000 1.497 163 c CB -0.675 41.435 42.510 -0.666 0.000 2.061 163 c HN 0.518 nan 8.230 nan 0.000 0.438 164 R N 4.682 125.021 120.500 -0.268 0.000 2.216 164 R HA 0.623 4.963 4.340 0.000 0.000 0.332 164 R C -1.226 174.912 176.300 -0.269 0.000 1.056 164 R CA -0.088 55.892 56.100 -0.201 0.000 0.901 164 R CB 0.668 30.894 30.300 -0.124 0.000 1.039 164 R HN 0.628 nan 8.270 nan 0.000 0.456 165 V N 5.366 125.134 119.914 -0.244 0.000 2.444 165 V HA 0.257 4.377 4.120 0.000 0.000 0.294 165 V C -0.585 175.390 176.094 -0.198 0.000 1.022 165 V CA -0.742 61.394 62.300 -0.272 0.000 0.850 165 V CB 1.720 33.356 31.823 -0.311 0.000 0.992 165 V HN 0.835 nan 8.190 nan 0.000 0.426 166 E N 3.850 123.933 120.200 -0.195 0.000 2.179 166 E HA 0.691 5.041 4.350 0.000 0.000 0.275 166 E C -1.090 175.401 176.600 -0.181 0.000 0.945 166 E CA -0.723 55.581 56.400 -0.160 0.000 0.792 166 E CB 2.476 32.083 29.700 -0.155 0.000 1.125 166 E HN 0.787 nan 8.360 nan 0.000 0.397 167 H N 0.921 119.838 119.070 -0.254 0.000 3.016 167 H HA 0.168 4.724 4.556 0.000 0.000 0.362 167 H C -0.451 174.797 175.328 -0.132 0.000 1.233 167 H CA -0.742 55.127 56.048 -0.299 0.000 1.124 167 H CB 0.846 30.464 29.762 -0.240 0.000 1.850 167 H HN 0.548 nan 8.280 nan 0.000 0.549 168 W N 2.120 123.118 121.300 -0.503 0.000 2.425 168 W HA 0.034 4.694 4.660 0.000 0.000 0.277 168 W C 1.871 178.384 176.519 -0.009 0.000 1.231 168 W CA 1.403 58.611 57.345 -0.229 0.000 1.248 168 W CB -0.861 28.428 29.460 -0.284 0.000 1.117 168 W HN 0.831 nan 8.180 nan 0.000 0.568 169 G N 0.101 109.179 108.800 0.463 0.000 2.484 169 G HA2 -0.061 3.899 3.960 0.000 0.000 0.218 169 G HA3 -0.061 3.899 3.960 0.000 0.000 0.218 169 G C 0.476 175.496 174.900 0.199 0.000 1.130 169 G CA 0.197 45.507 45.100 0.350 0.000 0.784 169 G HN -0.133 nan 8.290 nan 0.000 0.543 170 L N 1.702 123.036 121.223 0.185 0.000 2.290 170 L HA 0.320 4.660 4.340 0.000 0.000 0.284 170 L C 0.768 177.680 176.870 0.069 0.000 1.078 170 L CA -0.610 54.279 54.840 0.083 0.000 0.815 170 L CB 1.417 43.501 42.059 0.042 0.000 1.162 170 L HN 0.008 nan 8.230 nan 0.000 0.435 171 D N 1.410 121.837 120.400 0.045 0.000 2.144 171 D HA -0.098 4.542 4.640 0.000 0.000 0.200 171 D C 0.485 176.798 176.300 0.021 0.000 0.978 171 D CA 1.105 55.126 54.000 0.035 0.000 0.833 171 D CB 0.469 41.283 40.800 0.023 0.000 0.961 171 D HN 0.485 nan 8.370 nan 0.000 0.470 172 E N 0.408 120.613 120.200 0.009 0.000 2.187 172 E HA 0.334 4.684 4.350 0.000 0.000 0.268 172 E C -2.687 173.904 176.600 -0.016 0.000 0.896 172 E CA -2.608 53.790 56.400 -0.003 0.000 0.766 172 E CB 1.858 31.553 29.700 -0.008 0.000 1.142 172 E HN -0.251 nan 8.360 nan 0.000 0.408 173 P HA 0.022 nan 4.420 nan 0.000 0.263 173 P C -0.871 176.395 177.300 -0.056 0.000 1.195 173 P CA -0.179 62.892 63.100 -0.048 0.000 0.762 173 P CB 0.288 31.960 31.700 -0.048 0.000 0.799 174 L N 4.886 126.061 121.223 -0.079 0.000 2.361 174 L HA 0.195 4.535 4.340 0.000 0.000 0.278 174 L C -0.083 176.735 176.870 -0.088 0.000 1.113 174 L CA 0.285 55.076 54.840 -0.082 0.000 0.849 174 L CB 0.078 42.074 42.059 -0.105 0.000 1.155 174 L HN 0.313 nan 8.230 nan 0.000 0.452 175 L N 6.122 127.312 121.223 -0.054 0.000 2.384 175 L HA 0.374 4.715 4.340 0.000 0.000 0.261 175 L C -0.752 176.120 176.870 0.003 0.000 1.024 175 L CA -0.491 54.329 54.840 -0.033 0.000 0.899 175 L CB 0.621 42.673 42.059 -0.012 0.000 1.243 175 L HN 0.578 nan 8.230 nan 0.000 0.449 176 K N 2.569 122.963 120.400 -0.010 0.000 2.227 176 K HA 0.249 4.569 4.320 0.000 0.000 0.280 176 K C -0.743 175.931 176.600 0.124 0.000 1.041 176 K CA -0.567 55.742 56.287 0.038 0.000 0.905 176 K CB 1.553 34.045 32.500 -0.013 0.000 1.068 176 K HN 0.491 nan 8.250 nan 0.000 0.470 177 H N 1.490 120.608 119.070 0.080 0.000 2.473 177 H HA 0.331 4.887 4.556 0.000 0.000 0.327 177 H C -1.425 174.042 175.328 0.231 0.000 1.105 177 H CA -0.377 55.749 56.048 0.131 0.000 1.280 177 H CB 0.808 30.612 29.762 0.069 0.000 1.450 177 H HN 0.594 nan 8.280 nan 0.000 0.492 178 W N 5.853 126.830 121.300 -0.538 0.000 2.883 178 W HA 0.355 5.015 4.660 0.000 0.000 0.335 178 W C -1.417 174.821 176.519 -0.468 0.000 1.083 178 W CA -0.542 56.586 57.345 -0.362 0.000 1.233 178 W CB 1.241 30.629 29.460 -0.120 0.000 1.412 178 W HN 0.801 nan 8.180 nan 0.000 0.490 179 E N 4.288 123.848 120.200 -1.067 0.000 2.433 179 E HA 0.475 4.825 4.350 0.000 0.000 0.273 179 E C -1.158 174.542 176.600 -1.501 0.000 0.950 179 E CA -1.011 54.856 56.400 -0.888 0.000 0.796 179 E CB 2.051 31.639 29.700 -0.188 0.000 1.330 179 E HN 0.290 nan 8.360 nan 0.000 0.455 180 F N 0.000 119.446 119.950 -0.839 0.000 2.286 180 F HA 0.000 4.527 4.527 0.000 0.000 0.279 180 F CA 0.000 57.727 58.000 -0.455 0.000 1.383 180 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574