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 1ppw_1_B DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFTQLKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.614 176.600 0.024 0.000 1.382 4 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 4 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 5 H N -0.859 118.193 119.070 -0.031 0.000 2.931 5 H HA 0.788 5.344 4.556 0.000 0.000 0.331 5 H C -0.675 174.607 175.328 -0.078 0.000 1.273 5 H CA -0.715 55.297 56.048 -0.060 0.000 1.171 5 H CB 1.321 31.058 29.762 -0.041 0.000 1.898 5 H HN 0.304 nan 8.280 nan 0.000 0.562 6 V N -0.975 118.940 119.914 0.002 0.000 2.864 6 V HA 0.557 4.677 4.120 0.000 0.000 0.314 6 V C -0.224 175.949 176.094 0.132 0.000 1.073 6 V CA -1.141 61.145 62.300 -0.024 0.000 0.956 6 V CB 1.691 33.326 31.823 -0.313 0.000 1.023 6 V HN 0.665 nan 8.190 nan 0.000 0.435 7 I N 3.965 124.646 120.570 0.185 0.000 2.297 7 I HA 0.351 4.521 4.170 0.000 0.000 0.291 7 I C -0.109 176.096 176.117 0.146 0.000 1.033 7 I CA -0.257 61.142 61.300 0.165 0.000 1.253 7 I CB 1.043 39.140 38.000 0.161 0.000 1.396 7 I HN 0.513 nan 8.210 nan 0.000 0.476 8 L N 7.367 128.645 121.223 0.092 0.000 2.417 8 L HA 0.421 4.761 4.340 0.000 0.000 0.268 8 L C -0.202 176.703 176.870 0.058 0.000 1.158 8 L CA -0.080 54.805 54.840 0.075 0.000 0.819 8 L CB 0.385 42.461 42.059 0.028 0.000 1.112 8 L HN 0.449 nan 8.230 nan 0.000 0.458 9 L N 1.954 123.205 121.223 0.046 0.000 2.327 9 L HA 0.531 4.871 4.340 0.000 0.000 0.258 9 L C -0.247 176.629 176.870 0.010 0.000 1.024 9 L CA -0.705 54.151 54.840 0.026 0.000 0.825 9 L CB 1.979 44.049 42.059 0.019 0.000 1.386 9 L HN 0.745 nan 8.230 nan 0.000 0.417 10 N N 0.034 118.737 118.700 0.005 0.000 2.776 10 N HA 0.522 5.262 4.740 0.000 0.000 0.319 10 N C 0.863 176.369 175.510 -0.006 0.000 1.316 10 N CA -0.232 52.818 53.050 -0.001 0.000 0.890 10 N CB 1.168 39.656 38.487 0.001 0.000 1.165 10 N HN 0.600 nan 8.380 nan 0.000 0.596 11 A N 0.339 123.155 122.820 -0.006 0.000 1.877 11 A HA -0.271 4.049 4.320 0.000 0.000 0.218 11 A C 1.061 178.641 177.584 -0.007 0.000 1.301 11 A CA 1.602 53.634 52.037 -0.008 0.000 0.699 11 A CB -1.443 17.554 19.000 -0.004 0.000 0.844 11 A HN 0.808 nan 8.150 nan 0.000 0.464 12 Q N -1.328 118.471 119.800 -0.002 0.000 2.474 12 Q HA 0.368 4.708 4.340 0.000 0.000 0.256 12 Q C 0.754 176.754 176.000 0.001 0.000 1.048 12 Q CA 0.162 55.965 55.803 0.001 0.000 0.922 12 Q CB 0.208 28.950 28.738 0.005 0.000 1.288 12 Q HN 0.541 nan 8.270 nan 0.000 0.484 13 G N 0.865 109.666 108.800 0.002 0.000 3.197 13 G HA2 0.291 4.251 3.960 0.000 0.000 0.257 13 G HA3 0.291 4.251 3.960 0.000 0.000 0.257 13 G C -0.551 174.357 174.900 0.014 0.000 0.835 13 G CA -0.245 44.857 45.100 0.004 0.000 2.001 13 G HN 0.245 nan 8.290 nan 0.000 0.625 14 V N 2.061 121.983 119.914 0.014 0.000 2.370 14 V HA 0.290 4.411 4.120 0.000 0.000 0.283 14 V C -2.024 174.082 176.094 0.021 0.000 1.023 14 V CA -2.009 60.302 62.300 0.018 0.000 0.857 14 V CB 2.214 34.045 31.823 0.014 0.000 0.985 14 V HN 0.228 nan 8.190 nan 0.000 0.443 15 P HA 0.200 nan 4.420 nan 0.000 0.269 15 P C 0.612 177.926 177.300 0.022 0.000 1.209 15 P CA 0.106 63.226 63.100 0.033 0.000 0.776 15 P CB 0.639 32.364 31.700 0.041 0.000 0.876 16 T N -1.315 113.251 114.554 0.020 0.000 3.009 16 T HA 0.545 4.895 4.350 0.000 0.000 0.267 16 T C 0.570 175.271 174.700 0.003 0.000 0.942 16 T CA 0.297 62.403 62.100 0.010 0.000 0.883 16 T CB -0.053 68.819 68.868 0.006 0.000 1.192 16 T HN 0.619 nan 8.240 nan 0.000 0.524 17 G N 1.009 109.814 108.800 0.008 0.000 2.345 17 G HA2 0.436 4.396 3.960 0.000 0.000 0.285 17 G HA3 0.436 4.396 3.960 0.000 0.000 0.285 17 G C -1.081 173.821 174.900 0.002 0.000 1.297 17 G CA -0.110 44.985 45.100 -0.007 0.000 0.875 17 G HN 0.845 nan 8.290 nan 0.000 0.506 18 T N -2.206 112.330 114.554 -0.029 0.000 2.907 18 T HA 0.843 5.193 4.350 0.000 0.000 0.290 18 T C -0.895 173.784 174.700 -0.035 0.000 1.066 18 T CA -0.770 61.319 62.100 -0.017 0.000 1.012 18 T CB 2.254 71.034 68.868 -0.147 0.000 1.184 18 T HN 1.314 nan 8.240 nan 0.000 0.522 19 L N 0.673 121.891 121.223 -0.008 0.000 2.526 19 L HA 0.450 4.790 4.340 0.000 0.000 0.263 19 L C -0.424 176.435 176.870 -0.018 0.000 0.943 19 L CA -0.781 54.032 54.840 -0.044 0.000 0.859 19 L CB 2.090 44.089 42.059 -0.101 0.000 1.313 19 L HN 0.832 nan 8.230 nan 0.000 0.406 20 E N 3.786 123.981 120.200 -0.009 0.000 2.608 20 E HA -0.152 4.198 4.350 0.000 0.000 0.259 20 E C 0.441 177.025 176.600 -0.027 0.000 0.951 20 E CA 0.585 56.995 56.400 0.017 0.000 0.945 20 E CB 1.054 30.767 29.700 0.022 0.000 0.916 20 E HN 0.621 nan 8.360 nan 0.000 0.477 21 K N 4.395 124.786 120.400 -0.014 0.000 1.991 21 K HA -0.250 4.070 4.320 0.000 0.000 0.212 21 K C 1.820 178.436 176.600 0.027 0.000 1.049 21 K CA 1.477 57.723 56.287 -0.068 0.000 0.932 21 K CB -0.335 32.131 32.500 -0.057 0.000 0.717 21 K HN 0.568 nan 8.250 nan 0.000 0.441 22 Y N 0.779 121.069 120.300 -0.017 0.000 2.014 22 Y HA -0.337 4.213 4.550 -0.000 0.000 0.270 22 Y C 2.216 178.106 175.900 -0.017 0.000 1.145 22 Y CA 2.254 60.357 58.100 0.006 0.000 1.106 22 Y CB -0.777 37.681 38.460 -0.004 0.000 0.968 22 Y HN 0.266 nan 8.280 nan 0.000 0.484 23 A N 0.065 122.979 122.820 0.156 0.000 2.009 23 A HA -0.320 4.000 4.320 0.000 0.000 0.222 23 A C 2.334 179.867 177.584 -0.084 0.000 1.175 23 A CA 2.444 54.507 52.037 0.044 0.000 0.651 23 A CB -1.575 17.442 19.000 0.029 0.000 0.815 23 A HN 0.654 nan 8.150 nan 0.000 0.459 24 A N -0.870 121.841 122.820 -0.181 0.000 1.854 24 A HA -0.008 4.312 4.320 0.000 0.000 0.214 24 A C 1.059 178.394 177.584 -0.414 0.000 1.192 24 A CA 0.965 52.787 52.037 -0.358 0.000 0.611 24 A CB -0.651 17.986 19.000 -0.605 0.000 0.832 24 A HN 0.651 nan 8.150 nan 0.000 0.442 25 H N 0.507 119.443 119.070 -0.224 0.000 3.067 25 H HA 0.391 4.947 4.556 0.000 0.000 0.265 25 H C 0.654 175.872 175.328 -0.183 0.000 1.234 25 H CA 0.527 56.469 56.048 -0.176 0.000 1.452 25 H CB 0.316 29.972 29.762 -0.176 0.000 1.527 25 H HN 0.550 nan 8.280 nan 0.000 0.486 26 T N -1.311 113.215 114.554 -0.047 0.000 2.591 26 T HA 0.554 4.904 4.350 0.000 0.000 0.274 26 T C 1.355 176.033 174.700 -0.036 0.000 0.945 26 T CA -0.370 61.694 62.100 -0.060 0.000 1.087 26 T CB 0.757 69.588 68.868 -0.060 0.000 1.416 26 T HN 0.308 nan 8.240 nan 0.000 0.514 27 A N 0.207 123.005 122.820 -0.038 0.000 2.209 27 A HA 0.239 4.559 4.320 0.000 0.000 0.212 27 A C 0.480 178.053 177.584 -0.017 0.000 1.158 27 A CA 1.195 53.215 52.037 -0.029 0.000 0.742 27 A CB -1.014 17.969 19.000 -0.029 0.000 0.790 27 A HN 0.884 nan 8.150 nan 0.000 0.472 28 D N -1.955 118.433 120.400 -0.021 0.000 2.992 28 D HA 0.196 4.836 4.640 0.000 0.000 0.372 28 D C -0.344 175.942 176.300 -0.024 0.000 1.374 28 D CA -0.338 53.652 54.000 -0.017 0.000 0.769 28 D CB -0.824 39.965 40.800 -0.018 0.000 1.215 28 D HN -0.109 nan 8.370 nan 0.000 0.473 29 T N 1.537 116.080 114.554 -0.018 0.000 2.905 29 T HA 0.034 4.384 4.350 0.000 0.000 0.299 29 T C 0.743 175.439 174.700 -0.006 0.000 1.024 29 T CA -0.047 62.036 62.100 -0.028 0.000 1.151 29 T CB 0.435 69.325 68.868 0.036 0.000 0.987 29 T HN 0.172 nan 8.240 nan 0.000 0.535 30 R N 1.995 122.484 120.500 -0.018 0.000 2.543 30 R HA 0.425 4.765 4.340 0.000 0.000 0.268 30 R C -0.051 176.303 176.300 0.089 0.000 1.067 30 R CA -1.118 54.989 56.100 0.011 0.000 1.142 30 R CB 0.338 30.633 30.300 -0.009 0.000 1.110 30 R HN 0.349 nan 8.270 nan 0.000 0.549 31 L N 2.758 124.002 121.223 0.036 0.000 2.525 31 L HA -0.017 4.323 4.340 0.000 0.000 0.278 31 L C 0.076 176.998 176.870 0.087 0.000 1.218 31 L CA 1.171 56.012 54.840 0.002 0.000 0.878 31 L CB -0.155 41.885 42.059 -0.031 0.000 1.127 31 L HN 0.728 nan 8.230 nan 0.000 0.492 32 H N 3.014 122.069 119.070 -0.024 0.000 3.003 32 H HA 0.308 4.864 4.556 -0.000 0.000 0.327 32 H C -1.557 173.808 175.328 0.062 0.000 1.353 32 H CA -1.290 54.767 56.048 0.014 0.000 1.142 32 H CB 0.723 30.482 29.762 -0.005 0.000 1.864 32 H HN 0.534 nan 8.280 nan 0.000 0.529 33 L N 1.550 122.890 121.223 0.196 0.000 2.349 33 L HA 0.655 4.995 4.340 0.000 0.000 0.275 33 L C -0.218 176.788 176.870 0.228 0.000 1.115 33 L CA 0.493 55.423 54.840 0.150 0.000 0.820 33 L CB 0.382 42.538 42.059 0.163 0.000 1.135 33 L HN 0.936 nan 8.230 nan 0.000 0.445 34 A N 4.110 127.001 122.820 0.117 0.000 2.593 34 A HA 0.823 5.143 4.320 0.000 0.000 0.290 34 A C -1.378 176.302 177.584 0.160 0.000 1.126 34 A CA -0.449 51.611 52.037 0.038 0.000 0.695 34 A CB 1.102 19.993 19.000 -0.182 0.000 1.290 34 A HN 0.770 nan 8.150 nan 0.000 0.414 35 F N -0.985 118.954 119.950 -0.018 0.000 2.629 35 F HA 0.893 5.420 4.527 0.000 0.000 0.316 35 F C -0.334 175.490 175.800 0.041 0.000 1.081 35 F CA -0.728 57.341 58.000 0.114 0.000 0.954 35 F CB 1.753 40.853 39.000 0.167 0.000 1.337 35 F HN 0.672 nan 8.300 nan 0.000 0.474 36 S N 1.291 117.133 115.700 0.238 0.000 2.571 36 S HA 0.682 5.152 4.470 0.000 0.000 0.284 36 S C -1.570 173.295 174.600 0.441 0.000 1.128 36 S CA -0.341 57.934 58.200 0.125 0.000 0.970 36 S CB 1.548 64.793 63.200 0.075 0.000 1.039 36 S HN 0.940 nan 8.310 nan 0.000 0.485 37 S N 3.121 119.018 115.700 0.329 0.000 2.526 37 S HA 0.746 5.216 4.470 0.000 0.000 0.293 37 S C -1.979 172.751 174.600 0.217 0.000 1.092 37 S CA -0.535 57.898 58.200 0.388 0.000 0.980 37 S CB 0.534 63.941 63.200 0.346 0.000 1.048 37 S HN 0.670 nan 8.310 nan 0.000 0.483 38 W N 4.444 125.781 121.300 0.062 0.000 2.417 38 W HA 0.602 5.262 4.660 0.001 0.000 0.315 38 W C -0.767 175.719 176.519 -0.055 0.000 1.045 38 W CA -0.615 56.706 57.345 -0.041 0.000 1.221 38 W CB 0.617 30.067 29.460 -0.017 0.000 1.309 38 W HN 0.333 nan 8.180 nan 0.000 0.453 39 L N 3.942 125.166 121.223 0.002 0.000 2.329 39 L HA 0.631 4.971 4.340 0.000 0.000 0.279 39 L C -0.846 176.002 176.870 -0.036 0.000 1.014 39 L CA -0.922 53.967 54.840 0.080 0.000 0.814 39 L CB 1.017 43.120 42.059 0.074 0.000 1.257 39 L HN 0.161 nan 8.230 nan 0.000 0.424 40 F N 1.079 121.215 119.950 0.311 0.000 2.520 40 F HA 0.368 4.895 4.527 0.001 0.000 0.322 40 F C 0.355 176.352 175.800 0.328 0.000 1.103 40 F CA -1.069 57.160 58.000 0.382 0.000 0.926 40 F CB 1.523 40.734 39.000 0.352 0.000 1.154 40 F HN 0.500 nan 8.300 nan 0.000 0.453 41 N N 1.294 120.200 118.700 0.343 0.000 2.379 41 N HA 0.373 5.113 4.740 0.000 0.000 0.260 41 N C 0.879 176.419 175.510 0.050 0.000 1.254 41 N CA -0.067 52.968 53.050 -0.026 0.000 0.958 41 N CB 0.245 38.328 38.487 -0.673 0.000 1.208 41 N HN 0.650 nan 8.380 nan 0.000 0.532 42 A N 0.357 123.166 122.820 -0.019 0.000 1.927 42 A HA -0.255 4.065 4.320 0.000 0.000 0.220 42 A C 1.858 179.438 177.584 -0.008 0.000 1.185 42 A CA 1.761 53.796 52.037 -0.003 0.000 0.639 42 A CB -0.870 18.111 19.000 -0.032 0.000 0.820 42 A HN 0.780 nan 8.150 nan 0.000 0.451 43 K N -2.021 118.350 120.400 -0.049 0.000 2.360 43 K HA 0.040 4.360 4.320 0.000 0.000 0.201 43 K C 1.214 177.835 176.600 0.035 0.000 1.046 43 K CA 0.652 56.921 56.287 -0.030 0.000 0.945 43 K CB -0.245 32.212 32.500 -0.072 0.000 0.750 43 K HN 0.821 nan 8.250 nan 0.000 0.464 44 G N 1.105 109.968 108.800 0.106 0.000 2.159 44 G HA2 -0.253 3.707 3.960 0.000 0.000 0.227 44 G HA3 -0.253 3.707 3.960 0.000 0.000 0.227 44 G C -0.330 174.794 174.900 0.373 0.000 0.986 44 G CA -0.281 44.945 45.100 0.210 0.000 0.651 44 G HN 0.320 nan 8.290 nan 0.000 0.523 45 Q N -0.400 119.572 119.800 0.286 0.000 2.340 45 Q HA 0.600 4.940 4.340 0.000 0.000 0.249 45 Q C 0.170 176.445 176.000 0.458 0.000 0.957 45 Q CA -0.597 55.413 55.803 0.344 0.000 0.882 45 Q CB 1.759 30.650 28.738 0.256 0.000 1.235 45 Q HN 0.407 nan 8.270 nan 0.000 0.439 46 L N 3.148 124.519 121.223 0.247 0.000 2.305 46 L HA 0.277 4.617 4.340 0.000 0.000 0.281 46 L C -1.193 175.677 176.870 0.000 0.000 1.085 46 L CA -0.459 54.265 54.840 -0.193 0.000 0.813 46 L CB 0.700 42.605 42.059 -0.256 0.000 1.157 46 L HN 0.511 nan 8.230 nan 0.000 0.436 47 L N 6.650 127.745 121.223 -0.213 0.000 2.283 47 L HA 0.422 4.762 4.340 0.000 0.000 0.287 47 L C -0.641 176.023 176.870 -0.344 0.000 1.073 47 L CA 0.314 54.822 54.840 -0.553 0.000 0.822 47 L CB 0.860 42.390 42.059 -0.881 0.000 1.186 47 L HN 0.468 nan 8.230 nan 0.000 0.436 48 V N 4.803 124.590 119.914 -0.210 0.000 2.539 48 V HA 0.663 4.783 4.120 0.000 0.000 0.292 48 V C 0.432 176.572 176.094 0.076 0.000 1.045 48 V CA -0.037 62.220 62.300 -0.071 0.000 0.945 48 V CB 1.904 33.728 31.823 0.002 0.000 0.993 48 V HN 0.971 nan 8.190 nan 0.000 0.464 49 T N 2.730 117.316 114.554 0.054 0.000 2.916 49 T HA 0.663 5.013 4.350 0.000 0.000 0.292 49 T C -0.623 173.968 174.700 -0.182 0.000 1.064 49 T CA -0.946 61.143 62.100 -0.017 0.000 1.011 49 T CB 1.960 70.756 68.868 -0.119 0.000 1.152 49 T HN 0.551 nan 8.240 nan 0.000 0.510 50 R N 0.817 121.011 120.500 -0.510 0.000 2.388 50 R HA 0.403 4.743 4.340 0.000 0.000 0.314 50 R C -0.164 175.889 176.300 -0.412 0.000 0.959 50 R CA -0.710 54.899 56.100 -0.818 0.000 0.851 50 R CB 0.922 30.259 30.300 -1.606 0.000 1.168 50 R HN 0.664 nan 8.270 nan 0.000 0.472 51 R N 1.735 122.086 120.500 -0.248 0.000 2.698 51 R HA 0.055 4.395 4.340 0.000 0.000 0.266 51 R C 0.169 176.400 176.300 -0.115 0.000 1.026 51 R CA 0.335 56.373 56.100 -0.104 0.000 1.102 51 R CB 0.460 30.776 30.300 0.028 0.000 0.978 51 R HN 0.557 nan 8.270 nan 0.000 0.436 52 A N 2.774 125.553 122.820 -0.069 0.000 2.366 52 A HA 0.130 4.450 4.320 0.000 0.000 0.249 52 A C 1.334 178.899 177.584 -0.032 0.000 1.084 52 A CA -0.456 51.544 52.037 -0.062 0.000 0.794 52 A CB 0.247 19.222 19.000 -0.042 0.000 1.034 52 A HN 0.835 nan 8.150 nan 0.000 0.491 53 L N 1.377 122.580 121.223 -0.034 0.000 2.265 53 L HA -0.155 4.185 4.340 0.000 0.000 0.215 53 L C 2.487 179.359 176.870 0.004 0.000 1.117 53 L CA 1.600 56.431 54.840 -0.016 0.000 0.782 53 L CB -0.398 41.650 42.059 -0.018 0.000 0.914 53 L HN 0.908 nan 8.230 nan 0.000 0.441 54 S N -1.805 113.902 115.700 0.011 0.000 2.527 54 S HA 0.025 4.495 4.470 0.000 0.000 0.222 54 S C 0.870 175.500 174.600 0.050 0.000 0.985 54 S CA -0.196 58.022 58.200 0.031 0.000 0.921 54 S CB -0.153 63.065 63.200 0.031 0.000 0.772 54 S HN 0.155 nan 8.310 nan 0.000 0.529 55 K N 2.065 122.492 120.400 0.045 0.000 2.448 55 K HA 0.094 4.414 4.320 0.000 0.000 0.278 55 K C 0.921 177.552 176.600 0.050 0.000 1.009 55 K CA 0.002 56.326 56.287 0.062 0.000 0.995 55 K CB 0.790 33.336 32.500 0.077 0.000 0.917 55 K HN 0.278 nan 8.250 nan 0.000 0.481 56 K N 1.725 122.145 120.400 0.034 0.000 2.057 56 K HA -0.103 4.217 4.320 0.000 0.000 0.207 56 K C 0.341 176.914 176.600 -0.045 0.000 1.049 56 K CA 1.319 57.591 56.287 -0.025 0.000 0.931 56 K CB 0.172 32.590 32.500 -0.137 0.000 0.714 56 K HN 0.654 nan 8.250 nan 0.000 0.440 57 A N -0.179 122.647 122.820 0.011 0.000 2.330 57 A HA 0.373 4.693 4.320 0.000 0.000 0.327 57 A C -0.904 176.868 177.584 0.312 0.000 1.155 57 A CA -0.524 51.540 52.037 0.045 0.000 0.803 57 A CB 0.176 19.263 19.000 0.144 0.000 1.208 57 A HN 0.457 nan 8.150 nan 0.000 0.477 58 W N 0.843 122.220 121.300 0.129 0.000 6.905 58 W HA -0.122 4.538 4.660 0.000 0.000 0.419 58 W C -2.285 174.276 176.519 0.069 0.000 1.653 58 W CA 0.340 57.765 57.345 0.135 0.000 1.131 58 W CB -1.972 27.645 29.460 0.262 0.000 2.876 58 W HN 0.518 nan 8.180 nan 0.000 1.563 59 P HA 0.247 nan 4.420 nan 0.000 0.271 59 P C 0.973 178.301 177.300 0.045 0.000 1.218 59 P CA 1.460 64.604 63.100 0.074 0.000 0.780 59 P CB 0.881 32.597 31.700 0.027 0.000 0.901 60 G N 0.755 109.544 108.800 -0.018 0.000 2.168 60 G HA2 -0.188 3.772 3.960 0.000 0.000 0.257 60 G HA3 -0.188 3.772 3.960 0.000 0.000 0.257 60 G C -0.100 174.732 174.900 -0.113 0.000 0.997 60 G CA 0.032 45.083 45.100 -0.082 0.000 0.708 60 G HN 0.526 nan 8.290 nan 0.000 0.520 61 V N -0.234 119.637 119.914 -0.071 0.000 2.483 61 V HA 0.626 4.746 4.120 0.000 0.000 0.295 61 V C 0.506 176.505 176.094 -0.158 0.000 1.035 61 V CA -1.049 61.227 62.300 -0.041 0.000 0.896 61 V CB 1.219 33.108 31.823 0.109 0.000 0.986 61 V HN 0.303 nan 8.190 nan 0.000 0.447 62 W N 2.774 124.022 121.300 -0.087 0.000 2.190 62 W HA 0.531 5.190 4.660 -0.001 0.000 0.330 62 W C 0.768 177.215 176.519 -0.120 0.000 1.299 62 W CA 0.704 58.001 57.345 -0.080 0.000 1.215 62 W CB 1.013 30.432 29.460 -0.069 0.000 1.147 62 W HN 0.676 nan 8.180 nan 0.000 0.563 63 T N 1.379 115.987 114.554 0.090 0.000 2.665 63 T HA 0.263 4.613 4.350 0.000 0.000 0.303 63 T C -0.476 174.068 174.700 -0.259 0.000 1.334 63 T CA -0.908 61.089 62.100 -0.173 0.000 1.011 63 T CB 0.255 68.995 68.868 -0.212 0.000 1.573 63 T HN 0.482 nan 8.240 nan 0.000 0.492 64 N N 0.404 118.807 118.700 -0.495 0.000 2.327 64 N HA 0.313 5.053 4.740 0.000 0.000 0.257 64 N C 1.275 176.498 175.510 -0.477 0.000 1.281 64 N CA 0.056 52.615 53.050 -0.818 0.000 0.942 64 N CB 0.225 37.647 38.487 -1.776 0.000 1.199 64 N HN 0.360 nan 8.380 nan 0.000 0.532 65 S N -1.327 114.085 115.700 -0.478 0.000 2.359 65 S HA -0.094 4.376 4.470 0.000 0.000 0.223 65 S C 0.665 175.161 174.600 -0.174 0.000 1.039 65 S CA 1.130 59.164 58.200 -0.276 0.000 1.042 65 S CB -0.336 62.737 63.200 -0.212 0.000 0.915 65 S HN 0.547 nan 8.310 nan 0.000 0.439 66 V N 0.048 119.880 119.914 -0.135 0.000 2.950 66 V HA 0.498 4.618 4.120 0.000 0.000 0.295 66 V C -1.794 174.213 176.094 -0.144 0.000 1.297 66 V CA -1.022 61.233 62.300 -0.075 0.000 0.962 66 V CB 1.277 33.118 31.823 0.029 0.000 1.081 66 V HN 0.402 nan 8.190 nan 0.000 0.432 67 C N 4.378 123.495 119.300 -0.306 0.000 2.779 67 C HA 1.105 5.565 4.460 0.000 0.000 0.314 67 C C 0.690 175.117 174.990 -0.937 0.000 1.231 67 C CA 0.152 58.758 59.018 -0.688 0.000 1.652 67 C CB 0.944 28.338 27.740 -0.578 0.000 2.198 67 C HN 1.560 nan 8.230 nan 0.000 0.483 68 G N -0.159 107.723 108.800 -1.530 0.000 2.490 68 G HA2 0.589 4.549 3.960 0.000 0.000 0.308 68 G HA3 0.589 4.549 3.960 0.000 0.000 0.308 68 G C -2.323 172.172 174.900 -0.674 0.000 1.286 68 G CA -0.534 44.060 45.100 -0.843 0.000 0.825 68 G HN 0.752 nan 8.290 nan 0.000 0.479 69 H N 0.458 119.587 119.070 0.098 0.000 2.658 69 H HA 0.529 5.085 4.556 -0.000 0.000 0.337 69 H C -2.480 172.966 175.328 0.197 0.000 1.009 69 H CA -1.311 54.840 56.048 0.173 0.000 1.231 69 H CB 2.032 31.862 29.762 0.114 0.000 1.508 69 H HN 0.255 nan 8.280 nan 0.000 0.517 70 P HA 0.007 nan 4.420 nan 0.000 0.268 70 P C -0.353 176.983 177.300 0.061 0.000 1.205 70 P CA -0.273 62.915 63.100 0.146 0.000 0.771 70 P CB 0.875 32.652 31.700 0.127 0.000 0.858 71 Q N 1.202 120.991 119.800 -0.018 0.000 2.194 71 Q HA 0.340 4.680 4.340 0.000 0.000 0.245 71 Q C -0.211 175.870 176.000 0.135 0.000 0.993 71 Q CA -1.275 54.463 55.803 -0.108 0.000 0.930 71 Q CB 0.487 29.074 28.738 -0.252 0.000 1.238 71 Q HN 0.270 nan 8.270 nan 0.000 0.486 72 L N 1.249 122.738 121.223 0.445 0.000 2.640 72 L HA 0.007 4.347 4.340 0.000 0.000 0.280 72 L C 1.305 178.254 176.870 0.131 0.000 1.229 72 L CA 2.578 57.577 54.840 0.265 0.000 0.919 72 L CB -0.648 41.525 42.059 0.189 0.000 1.168 72 L HN 0.995 nan 8.230 nan 0.000 0.496 73 G N 2.468 111.316 108.800 0.080 0.000 2.299 73 G HA2 -0.281 3.679 3.960 0.000 0.000 0.237 73 G HA3 -0.281 3.679 3.960 0.000 0.000 0.237 73 G C 0.411 175.331 174.900 0.033 0.000 1.027 73 G CA 0.245 45.373 45.100 0.047 0.000 0.619 73 G HN 0.678 nan 8.290 nan 0.000 0.513 74 E N 1.543 121.763 120.200 0.033 0.000 2.331 74 E HA 0.543 4.893 4.350 0.000 0.000 0.272 74 E C 0.842 177.441 176.600 -0.002 0.000 1.036 74 E CA 0.151 56.553 56.400 0.004 0.000 0.864 74 E CB 0.665 30.361 29.700 -0.007 0.000 1.035 74 E HN 0.518 nan 8.360 nan 0.000 0.408 75 S N 2.813 118.496 115.700 -0.029 0.000 2.584 75 S HA 0.110 4.580 4.470 0.000 0.000 0.273 75 S C 0.703 175.246 174.600 -0.096 0.000 1.311 75 S CA -0.281 57.898 58.200 -0.035 0.000 1.034 75 S CB 1.120 64.299 63.200 -0.035 0.000 0.939 75 S HN 0.725 nan 8.310 nan 0.000 0.513 76 N N 1.544 120.204 118.700 -0.067 0.000 2.132 76 N HA -0.200 4.540 4.740 0.000 0.000 0.191 76 N C 1.221 176.439 175.510 -0.486 0.000 1.015 76 N CA 1.901 54.865 53.050 -0.142 0.000 0.864 76 N CB -0.184 38.369 38.487 0.110 0.000 1.006 76 N HN 0.723 nan 8.380 nan 0.000 0.430 77 E N 0.387 120.352 120.200 -0.391 0.000 2.158 77 E HA -0.068 4.282 4.350 0.000 0.000 0.191 77 E C 1.127 177.496 176.600 -0.385 0.000 0.982 77 E CA 0.652 56.757 56.400 -0.492 0.000 0.823 77 E CB 0.059 29.610 29.700 -0.248 0.000 0.766 77 E HN 0.279 nan 8.360 nan 0.000 0.468 78 D N 0.213 120.455 120.400 -0.264 0.000 2.178 78 D HA -0.051 4.589 4.640 0.000 0.000 0.202 78 D C 1.787 177.932 176.300 -0.259 0.000 0.974 78 D CA 1.174 55.055 54.000 -0.199 0.000 0.841 78 D CB -0.086 40.644 40.800 -0.118 0.000 0.953 78 D HN 0.190 nan 8.370 nan 0.000 0.478 79 A N 0.610 123.206 122.820 -0.374 0.000 1.873 79 A HA -0.128 4.192 4.320 0.000 0.000 0.215 79 A C 2.533 179.685 177.584 -0.720 0.000 1.186 79 A CA 1.139 52.909 52.037 -0.444 0.000 0.616 79 A CB -0.782 17.954 19.000 -0.440 0.000 0.823 79 A HN 0.118 nan 8.150 nan 0.000 0.442 80 V N 0.341 119.573 119.914 -1.137 0.000 2.231 80 V HA -0.340 3.780 4.120 0.000 0.000 0.248 80 V C 2.447 178.353 176.094 -0.314 0.000 1.054 80 V CA 2.388 64.158 62.300 -0.883 0.000 1.015 80 V CB -0.804 30.559 31.823 -0.767 0.000 0.638 80 V HN 0.586 nan 8.190 nan 0.000 0.444 81 I N -0.422 119.996 120.570 -0.253 0.000 2.208 81 I HA -0.281 3.889 4.170 0.000 0.000 0.245 81 I C 2.732 178.815 176.117 -0.055 0.000 1.097 81 I CA 2.072 63.304 61.300 -0.113 0.000 1.363 81 I CB -0.453 37.491 38.000 -0.094 0.000 1.051 81 I HN 0.259 nan 8.210 nan 0.000 0.413 82 R N 0.752 121.209 120.500 -0.073 0.000 2.082 82 R HA -0.199 4.141 4.340 0.000 0.000 0.234 82 R C 2.536 178.881 176.300 0.074 0.000 1.136 82 R CA 1.520 57.617 56.100 -0.006 0.000 0.935 82 R CB -0.154 30.131 30.300 -0.026 0.000 0.842 82 R HN 0.064 nan 8.270 nan 0.000 0.430 83 R N 0.561 121.128 120.500 0.112 0.000 2.091 83 R HA -0.097 4.243 4.340 0.000 0.000 0.238 83 R C 2.327 178.734 176.300 0.179 0.000 1.136 83 R CA 1.442 57.684 56.100 0.238 0.000 0.959 83 R CB -1.429 29.143 30.300 0.454 0.000 0.856 83 R HN 0.419 nan 8.270 nan 0.000 0.437 84 C N -0.214 119.154 119.300 0.113 0.000 2.413 84 C HA -0.089 4.371 4.460 0.000 0.000 0.276 84 C C 2.697 177.713 174.990 0.043 0.000 1.248 84 C CA 0.717 59.772 59.018 0.063 0.000 1.742 84 C CB -0.734 27.032 27.740 0.043 0.000 2.017 84 C HN 0.473 nan 8.230 nan 0.000 0.481 85 R N -1.044 119.493 120.500 0.062 0.000 2.073 85 R HA -0.111 4.229 4.340 0.000 0.000 0.229 85 R C 2.239 178.587 176.300 0.081 0.000 1.120 85 R CA 1.670 57.805 56.100 0.058 0.000 0.967 85 R CB -0.502 29.835 30.300 0.061 0.000 0.862 85 R HN 0.694 nan 8.270 nan 0.000 0.436 86 Y N 1.684 121.987 120.300 0.006 0.000 2.220 86 Y HA -0.097 4.453 4.550 0.000 0.000 0.291 86 Y C 1.625 177.524 175.900 -0.002 0.000 1.129 86 Y CA 1.461 59.564 58.100 0.006 0.000 1.161 86 Y CB 0.106 38.577 38.460 0.017 0.000 0.997 86 Y HN 0.009 nan 8.280 nan 0.000 0.522 87 E N -0.478 119.634 120.200 -0.147 0.000 2.170 87 E HA 0.030 4.380 4.350 0.000 0.000 0.191 87 E C 1.473 177.949 176.600 -0.207 0.000 0.981 87 E CA 1.068 57.309 56.400 -0.264 0.000 0.830 87 E CB 0.199 29.852 29.700 -0.079 0.000 0.775 87 E HN 0.466 nan 8.360 nan 0.000 0.470 88 L N -1.362 119.782 121.223 -0.132 0.000 3.039 88 L HA 0.302 4.642 4.340 0.000 0.000 0.269 88 L C 1.140 177.949 176.870 -0.101 0.000 1.169 88 L CA 0.158 54.915 54.840 -0.139 0.000 0.986 88 L CB 0.959 42.941 42.059 -0.129 0.000 1.377 88 L HN 0.195 nan 8.230 nan 0.000 0.575 89 G N 1.535 110.296 108.800 -0.065 0.000 2.168 89 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 89 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 89 G C 0.010 174.906 174.900 -0.007 0.000 0.997 89 G CA 0.642 45.724 45.100 -0.030 0.000 0.708 89 G HN 0.194 nan 8.290 nan 0.000 0.520 90 V N -0.042 119.872 119.914 0.000 0.000 2.667 90 V HA 0.689 4.809 4.120 0.000 0.000 0.308 90 V C -0.077 176.040 176.094 0.038 0.000 1.048 90 V CA -1.072 61.244 62.300 0.026 0.000 0.928 90 V CB 1.770 33.616 31.823 0.038 0.000 1.004 90 V HN 0.251 nan 8.190 nan 0.000 0.444 91 E N 5.393 125.621 120.200 0.046 0.000 2.313 91 E HA 0.492 4.842 4.350 0.000 0.000 0.272 91 E C -0.335 176.304 176.600 0.066 0.000 1.038 91 E CA -0.052 56.376 56.400 0.047 0.000 0.863 91 E CB 1.772 31.496 29.700 0.041 0.000 1.060 91 E HN 0.741 nan 8.360 nan 0.000 0.402 92 I N -2.550 118.057 120.570 0.063 0.000 3.074 92 I HA 0.511 4.681 4.170 0.000 0.000 0.310 92 I C 0.120 176.285 176.117 0.080 0.000 1.153 92 I CA -1.039 60.314 61.300 0.087 0.000 0.993 92 I CB 2.167 40.219 38.000 0.086 0.000 1.237 92 I HN 0.353 nan 8.210 nan 0.000 0.443 93 T N 0.271 114.892 114.554 0.111 0.000 2.828 93 T HA 0.446 4.796 4.350 0.000 0.000 0.290 93 T C -2.553 172.210 174.700 0.105 0.000 1.019 93 T CA -1.438 60.727 62.100 0.108 0.000 1.031 93 T CB 0.296 69.249 68.868 0.141 0.000 1.001 93 T HN 0.501 nan 8.240 nan 0.000 0.531 94 P HA 0.197 nan 4.420 nan 0.000 0.260 94 P C -2.358 175.016 177.300 0.124 0.000 1.185 94 P CA -0.727 62.420 63.100 0.079 0.000 0.763 94 P CB -0.664 31.080 31.700 0.074 0.000 0.776 95 P HA 0.056 nan 4.420 nan 0.000 0.268 95 P C -0.248 177.213 177.300 0.268 0.000 1.204 95 P CA 0.262 63.454 63.100 0.153 0.000 0.768 95 P CB 0.531 32.220 31.700 -0.018 0.000 0.842 96 E N 1.682 122.067 120.200 0.309 0.000 2.191 96 E HA 0.272 4.622 4.350 0.000 0.000 0.278 96 E C -0.595 176.154 176.600 0.248 0.000 0.972 96 E CA -0.676 55.892 56.400 0.279 0.000 0.804 96 E CB 0.828 30.708 29.700 0.299 0.000 1.110 96 E HN 0.275 nan 8.360 nan 0.000 0.394 97 S N 4.255 120.035 115.700 0.134 0.000 2.474 97 S HA 0.183 4.653 4.470 0.000 0.000 0.276 97 S C 0.747 175.295 174.600 -0.087 0.000 1.227 97 S CA -0.427 57.688 58.200 -0.141 0.000 1.050 97 S CB 0.056 63.185 63.200 -0.118 0.000 0.939 97 S HN 0.572 nan 8.310 nan 0.000 0.490 98 I N 2.235 122.726 120.570 -0.131 0.000 4.327 98 I HA 0.504 4.674 4.170 0.000 0.000 0.331 98 I C -0.577 175.533 176.117 -0.011 0.000 1.348 98 I CA -0.370 60.890 61.300 -0.066 0.000 1.152 98 I CB 0.612 38.560 38.000 -0.087 0.000 1.151 98 I HN 0.578 nan 8.210 nan 0.000 0.410 99 Y N 3.541 123.736 120.300 -0.175 0.000 2.632 99 Y HA 0.385 4.935 4.550 -0.000 0.000 0.291 99 Y C -2.617 173.238 175.900 -0.076 0.000 1.098 99 Y CA -2.754 55.285 58.100 -0.103 0.000 1.271 99 Y CB 0.522 38.920 38.460 -0.104 0.000 1.120 99 Y HN -0.039 nan 8.280 nan 0.000 0.574 100 P HA -0.049 nan 4.420 nan 0.000 0.225 100 P C 0.640 177.962 177.300 0.036 0.000 1.156 100 P CA 1.391 64.490 63.100 -0.002 0.000 0.787 100 P CB 0.378 32.080 31.700 0.003 0.000 0.802 101 D N -1.603 118.870 120.400 0.121 0.000 2.340 101 D HA -0.028 4.612 4.640 0.000 0.000 0.217 101 D C 0.314 176.592 176.300 -0.037 0.000 1.081 101 D CA -0.717 53.328 54.000 0.075 0.000 0.842 101 D CB -0.779 40.111 40.800 0.149 0.000 0.934 101 D HN 0.048 nan 8.370 nan 0.000 0.511 102 F N 2.784 122.427 119.950 -0.511 0.000 2.578 102 F HA 0.246 4.773 4.527 -0.000 0.000 0.376 102 F C 0.418 176.065 175.800 -0.255 0.000 1.085 102 F CA -0.338 57.235 58.000 -0.712 0.000 1.260 102 F CB 0.528 38.837 39.000 -1.151 0.000 1.095 102 F HN -0.160 nan 8.300 nan 0.000 0.573 103 R N 6.207 126.215 120.500 -0.821 0.000 2.604 103 R HA 0.504 4.844 4.340 0.000 0.000 0.281 103 R C -2.190 173.695 176.300 -0.691 0.000 1.020 103 R CA -0.725 55.017 56.100 -0.598 0.000 0.899 103 R CB 1.416 31.550 30.300 -0.276 0.000 1.205 103 R HN 0.745 nan 8.270 nan 0.000 0.450 104 Y N 1.175 121.084 120.300 -0.652 0.000 2.519 104 Y HA 0.545 5.095 4.550 -0.000 0.000 0.336 104 Y C -1.916 173.881 175.900 -0.171 0.000 1.089 104 Y CA -1.041 56.807 58.100 -0.421 0.000 1.025 104 Y CB 1.682 39.863 38.460 -0.465 0.000 1.318 104 Y HN 0.578 nan 8.280 nan 0.000 0.452 105 R N 3.671 124.019 120.500 -0.253 0.000 2.534 105 R HA 0.925 5.265 4.340 0.000 0.000 0.301 105 R C -1.753 174.549 176.300 0.004 0.000 0.961 105 R CA -0.740 55.208 56.100 -0.253 0.000 0.871 105 R CB 1.742 31.976 30.300 -0.110 0.000 1.170 105 R HN 1.124 nan 8.270 nan 0.000 0.446 106 A N 2.231 125.094 122.820 0.072 0.000 2.594 106 A HA 0.469 4.789 4.320 0.000 0.000 0.296 106 A C -1.290 176.556 177.584 0.436 0.000 1.061 106 A CA -0.648 51.613 52.037 0.374 0.000 0.689 106 A CB 1.975 21.392 19.000 0.694 0.000 1.280 106 A HN 0.565 nan 8.150 nan 0.000 0.406 107 T N 2.174 116.938 114.554 0.351 0.000 2.824 107 T HA 0.551 4.901 4.350 0.000 0.000 0.280 107 T C -0.368 174.356 174.700 0.040 0.000 0.995 107 T CA -0.358 61.829 62.100 0.145 0.000 1.009 107 T CB 1.184 70.092 68.868 0.066 0.000 0.955 107 T HN 0.807 nan 8.240 nan 0.000 0.452 108 D N 2.535 122.646 120.400 -0.483 0.000 2.387 108 D HA 0.234 4.874 4.640 0.000 0.000 0.251 108 D C -1.878 174.170 176.300 -0.420 0.000 1.141 108 D CA -2.211 51.204 54.000 -0.976 0.000 0.987 108 D CB 0.881 40.578 40.800 -1.838 0.000 1.116 108 D HN 0.083 nan 8.370 nan 0.000 0.491 109 P HA -0.109 nan 4.420 nan 0.000 0.218 109 P C 0.953 178.175 177.300 -0.130 0.000 1.146 109 P CA 1.686 64.703 63.100 -0.138 0.000 0.813 109 P CB 0.045 31.692 31.700 -0.089 0.000 0.778 110 S N -3.068 112.525 115.700 -0.177 0.000 2.554 110 S HA 0.434 4.904 4.470 0.000 0.000 0.226 110 S C 1.398 175.927 174.600 -0.119 0.000 0.980 110 S CA 0.225 58.353 58.200 -0.120 0.000 0.939 110 S CB -0.516 62.622 63.200 -0.105 0.000 0.832 110 S HN 0.261 nan 8.310 nan 0.000 0.486 111 G N 1.008 109.718 108.800 -0.150 0.000 2.141 111 G HA2 -0.205 3.755 3.960 0.000 0.000 0.231 111 G HA3 -0.205 3.755 3.960 0.000 0.000 0.231 111 G C -0.102 174.726 174.900 -0.120 0.000 0.984 111 G CA -0.111 44.925 45.100 -0.108 0.000 0.660 111 G HN 0.548 nan 8.290 nan 0.000 0.525 112 I N 1.119 121.577 120.570 -0.187 0.000 2.496 112 I HA 0.372 4.542 4.170 0.000 0.000 0.285 112 I C 0.732 176.766 176.117 -0.138 0.000 1.080 112 I CA -0.372 60.832 61.300 -0.160 0.000 1.404 112 I CB 1.448 39.334 38.000 -0.190 0.000 1.403 112 I HN -0.065 nan 8.210 nan 0.000 0.539 113 V N 6.444 126.348 119.914 -0.017 0.000 2.394 113 V HA 0.320 4.440 4.120 0.000 0.000 0.282 113 V C 0.134 176.337 176.094 0.182 0.000 1.031 113 V CA -0.717 61.623 62.300 0.068 0.000 0.881 113 V CB 1.395 33.244 31.823 0.043 0.000 0.982 113 V HN 0.561 nan 8.190 nan 0.000 0.451 114 E N 3.471 123.829 120.200 0.263 0.000 2.214 114 E HA 0.436 4.786 4.350 0.000 0.000 0.274 114 E C -0.793 175.735 176.600 -0.120 0.000 0.977 114 E CA -0.434 56.086 56.400 0.200 0.000 0.827 114 E CB 1.888 31.710 29.700 0.204 0.000 1.130 114 E HN 0.636 nan 8.360 nan 0.000 0.394 115 N N 2.310 120.909 118.700 -0.167 0.000 2.701 115 N HA 0.121 4.861 4.740 0.000 0.000 0.258 115 N C -1.730 173.519 175.510 -0.434 0.000 1.262 115 N CA -0.068 52.808 53.050 -0.291 0.000 0.780 115 N CB 0.654 39.075 38.487 -0.109 0.000 1.380 115 N HN 0.317 nan 8.380 nan 0.000 0.548 116 E N 0.672 120.567 120.200 -0.508 0.000 2.340 116 E HA 0.399 4.749 4.350 0.000 0.000 0.273 116 E C -0.869 175.550 176.600 -0.302 0.000 0.891 116 E CA -1.101 55.019 56.400 -0.468 0.000 0.757 116 E CB 2.650 32.113 29.700 -0.396 0.000 1.231 116 E HN 0.073 nan 8.360 nan 0.000 0.439 117 V N 1.832 121.617 119.914 -0.215 0.000 2.372 117 V HA 0.091 4.211 4.120 0.000 0.000 0.261 117 V C -0.427 175.627 176.094 -0.067 0.000 1.055 117 V CA -0.249 61.973 62.300 -0.130 0.000 0.930 117 V CB 0.583 32.367 31.823 -0.065 0.000 1.031 117 V HN 0.771 nan 8.190 nan 0.000 0.479 118 C N 9.006 128.272 119.300 -0.056 0.000 3.188 118 C HA 0.480 4.940 4.460 0.000 0.000 0.230 118 C C -2.475 172.606 174.990 0.152 0.000 1.239 118 C CA -2.149 56.913 59.018 0.073 0.000 1.494 118 C CB 0.205 28.012 27.740 0.113 0.000 1.798 118 C HN 0.676 nan 8.230 nan 0.000 0.458 119 P HA 0.115 nan 4.420 nan 0.000 0.265 119 P C -0.461 176.836 177.300 -0.005 0.000 1.187 119 P CA 0.580 63.681 63.100 0.001 0.000 0.766 119 P CB 0.559 32.253 31.700 -0.010 0.000 0.820 120 V N 3.818 123.627 119.914 -0.176 0.000 2.581 120 V HA 0.508 4.628 4.120 0.000 0.000 0.303 120 V C -0.052 175.873 176.094 -0.282 0.000 1.041 120 V CA -0.224 62.072 62.300 -0.007 0.000 0.907 120 V CB 0.856 32.736 31.823 0.094 0.000 0.994 120 V HN 0.334 nan 8.190 nan 0.000 0.442 121 F N 1.333 121.402 119.950 0.198 0.000 2.611 121 F HA 0.895 5.422 4.527 -0.000 0.000 0.324 121 F C 0.311 176.170 175.800 0.099 0.000 1.061 121 F CA -0.815 57.261 58.000 0.126 0.000 0.954 121 F CB 1.996 41.062 39.000 0.110 0.000 1.301 121 F HN 0.603 nan 8.300 nan 0.000 0.482 122 A N 0.666 123.563 122.820 0.129 0.000 2.413 122 A HA 1.014 5.334 4.320 0.000 0.000 0.307 122 A C -1.298 176.165 177.584 -0.203 0.000 1.087 122 A CA -0.286 51.653 52.037 -0.163 0.000 0.750 122 A CB 1.571 20.125 19.000 -0.743 0.000 1.296 122 A HN 1.368 nan 8.150 nan 0.000 0.423 123 A N 1.044 123.802 122.820 -0.104 0.000 2.581 123 A HA 0.828 5.148 4.320 0.000 0.000 0.290 123 A C -1.207 176.605 177.584 0.379 0.000 1.119 123 A CA -0.790 51.364 52.037 0.194 0.000 0.670 123 A CB 1.065 20.173 19.000 0.180 0.000 1.280 123 A HN 0.697 nan 8.150 nan 0.000 0.425 124 R N 1.033 121.782 120.500 0.415 0.000 2.407 124 R HA 0.540 4.880 4.340 0.000 0.000 0.303 124 R C -0.287 176.164 176.300 0.250 0.000 0.981 124 R CA -0.092 56.229 56.100 0.368 0.000 0.905 124 R CB 1.473 31.948 30.300 0.290 0.000 1.099 124 R HN 0.951 nan 8.270 nan 0.000 0.459 125 T N -1.530 113.175 114.554 0.251 0.000 2.907 125 T HA 0.155 4.505 4.350 0.000 0.000 0.298 125 T C 1.084 175.861 174.700 0.129 0.000 1.017 125 T CA -0.447 61.769 62.100 0.193 0.000 1.118 125 T CB 1.032 70.058 68.868 0.263 0.000 0.948 125 T HN 0.677 nan 8.240 nan 0.000 0.531 126 T N -1.696 112.917 114.554 0.098 0.000 3.091 126 T HA 0.393 4.743 4.350 0.000 0.000 0.277 126 T C 0.576 175.307 174.700 0.052 0.000 0.996 126 T CA -0.022 62.117 62.100 0.066 0.000 0.897 126 T CB -0.239 68.664 68.868 0.058 0.000 1.109 126 T HN 0.945 nan 8.240 nan 0.000 0.534 127 S N 0.335 116.072 115.700 0.062 0.000 2.685 127 S HA 0.849 5.319 4.470 0.000 0.000 0.282 127 S C -0.177 174.462 174.600 0.066 0.000 1.159 127 S CA -0.651 57.580 58.200 0.051 0.000 0.833 127 S CB 1.221 64.447 63.200 0.043 0.000 1.151 127 S HN 0.606 nan 8.310 nan 0.000 0.485 128 A N 0.757 123.610 122.820 0.055 0.000 2.386 128 A HA 0.547 4.867 4.320 0.000 0.000 0.246 128 A C 0.205 177.828 177.584 0.066 0.000 1.089 128 A CA -0.507 51.572 52.037 0.070 0.000 0.790 128 A CB -0.454 18.578 19.000 0.053 0.000 1.042 128 A HN 0.820 nan 8.150 nan 0.000 0.497 129 L N 1.045 122.309 121.223 0.068 0.000 2.397 129 L HA 0.249 4.589 4.340 0.000 0.000 0.271 129 L C 0.077 176.923 176.870 -0.039 0.000 1.148 129 L CA -0.083 54.743 54.840 -0.023 0.000 0.825 129 L CB 0.566 42.535 42.059 -0.150 0.000 1.117 129 L HN 0.637 nan 8.230 nan 0.000 0.456 130 Q N 3.874 123.635 119.800 -0.064 0.000 2.932 130 Q HA 0.336 4.676 4.340 0.000 0.000 0.248 130 Q C -0.674 175.268 176.000 -0.096 0.000 0.982 130 Q CA -0.761 55.009 55.803 -0.055 0.000 0.730 130 Q CB 1.680 30.401 28.738 -0.029 0.000 1.249 130 Q HN 0.416 nan 8.270 nan 0.000 0.476 131 I N 2.022 122.518 120.570 -0.123 0.000 2.752 131 I HA -0.076 4.094 4.170 0.000 0.000 0.289 131 I C 0.899 176.943 176.117 -0.122 0.000 1.197 131 I CA 0.172 61.383 61.300 -0.148 0.000 1.432 131 I CB -0.075 37.852 38.000 -0.122 0.000 1.359 131 I HN 0.303 nan 8.210 nan 0.000 0.571 132 N N 5.410 124.007 118.700 -0.172 0.000 2.420 132 N HA 0.060 4.800 4.740 0.000 0.000 0.249 132 N C 0.265 175.683 175.510 -0.153 0.000 1.033 132 N CA -0.414 52.517 53.050 -0.199 0.000 0.944 132 N CB 0.696 38.955 38.487 -0.380 0.000 1.113 132 N HN 0.456 nan 8.380 nan 0.000 0.502 133 D N 1.275 121.617 120.400 -0.096 0.000 2.328 133 D HA 0.003 4.643 4.640 0.000 0.000 0.226 133 D C 0.139 176.401 176.300 -0.063 0.000 1.066 133 D CA 0.208 54.167 54.000 -0.069 0.000 0.861 133 D CB 0.278 41.054 40.800 -0.039 0.000 0.912 133 D HN 0.357 nan 8.370 nan 0.000 0.521 134 D N 0.576 120.932 120.400 -0.073 0.000 2.317 134 D HA -0.068 4.572 4.640 0.000 0.000 0.211 134 D C 1.389 177.666 176.300 -0.039 0.000 0.966 134 D CA 0.669 54.647 54.000 -0.038 0.000 0.876 134 D CB 0.306 41.102 40.800 -0.006 0.000 0.927 134 D HN 0.361 nan 8.370 nan 0.000 0.519 135 E N -0.200 119.944 120.200 -0.094 0.000 2.364 135 E HA 0.125 4.475 4.350 0.000 0.000 0.203 135 E C 0.262 176.814 176.600 -0.079 0.000 0.888 135 E CA 0.253 56.610 56.400 -0.071 0.000 0.989 135 E CB 1.738 31.364 29.700 -0.124 0.000 0.985 135 E HN -0.014 nan 8.360 nan 0.000 0.499 136 V N 3.184 123.035 119.914 -0.105 0.000 2.577 136 V HA 0.206 4.326 4.120 0.000 0.000 0.303 136 V C 0.745 176.778 176.094 -0.102 0.000 1.042 136 V CA -0.297 61.934 62.300 -0.115 0.000 0.872 136 V CB 1.690 33.440 31.823 -0.122 0.000 0.998 136 V HN 0.179 nan 8.190 nan 0.000 0.423 137 M N 0.591 120.108 119.600 -0.139 0.000 2.461 137 M HA 0.537 5.017 4.480 0.000 0.000 0.255 137 M C -0.072 176.155 176.300 -0.121 0.000 1.137 137 M CA 0.785 56.013 55.300 -0.120 0.000 1.086 137 M CB 0.727 33.243 32.600 -0.138 0.000 1.356 137 M HN 0.551 nan 8.290 nan 0.000 0.487 138 D N 0.087 120.381 120.400 -0.176 0.000 2.648 138 D HA 0.424 5.064 4.640 0.000 0.000 0.244 138 D C -1.909 174.368 176.300 -0.039 0.000 1.244 138 D CA -0.294 53.626 54.000 -0.132 0.000 0.772 138 D CB 1.791 42.456 40.800 -0.224 0.000 1.379 138 D HN 0.293 nan 8.370 nan 0.000 0.428 139 Y N -0.379 119.924 120.300 0.005 0.000 2.705 139 Y HA 0.784 5.334 4.550 0.000 0.000 0.332 139 Y C -1.661 174.309 175.900 0.117 0.000 1.221 139 Y CA -0.846 57.275 58.100 0.036 0.000 1.059 139 Y CB 1.311 39.673 38.460 -0.163 0.000 1.298 139 Y HN 0.229 nan 8.280 nan 0.000 0.459 140 Q N 0.636 120.496 119.800 0.101 0.000 2.352 140 Q HA 0.360 4.700 4.340 0.000 0.000 0.270 140 Q C -2.495 173.481 176.000 -0.040 0.000 1.006 140 Q CA -0.717 55.068 55.803 -0.030 0.000 0.880 140 Q CB 1.750 30.457 28.738 -0.052 0.000 1.392 140 Q HN 0.782 nan 8.270 nan 0.000 0.401 141 W N 3.313 124.687 121.300 0.122 0.000 2.331 141 W HA 0.608 5.269 4.660 0.000 0.000 0.306 141 W C -0.418 176.124 176.519 0.038 0.000 1.162 141 W CA -0.264 57.135 57.345 0.090 0.000 1.232 141 W CB 0.934 30.458 29.460 0.107 0.000 1.235 141 W HN 0.526 nan 8.180 nan 0.000 0.479 142 C N 1.652 121.109 119.300 0.261 0.000 3.044 142 C HA 0.422 4.882 4.460 0.000 0.000 0.315 142 C C -0.387 174.695 174.990 0.153 0.000 1.320 142 C CA -1.125 57.980 59.018 0.144 0.000 1.582 142 C CB 1.624 29.395 27.740 0.053 0.000 2.039 142 C HN 0.447 nan 8.230 nan 0.000 0.466 143 D N 1.259 121.721 120.400 0.103 0.000 2.308 143 D HA 0.216 4.856 4.640 0.000 0.000 0.251 143 D C 0.862 177.205 176.300 0.072 0.000 1.127 143 D CA -0.312 53.748 54.000 0.099 0.000 0.876 143 D CB 1.154 41.993 40.800 0.065 0.000 1.176 143 D HN 0.478 nan 8.370 nan 0.000 0.446 144 L N 3.806 125.101 121.223 0.119 0.000 2.021 144 L HA -0.270 4.070 4.340 0.000 0.000 0.215 144 L C 2.077 178.923 176.870 -0.041 0.000 1.074 144 L CA 2.302 57.200 54.840 0.098 0.000 0.760 144 L CB -0.724 41.448 42.059 0.188 0.000 0.889 144 L HN 0.520 nan 8.230 nan 0.000 0.433 145 A N -0.867 121.898 122.820 -0.091 0.000 1.917 145 A HA -0.265 4.055 4.320 0.000 0.000 0.219 145 A C 2.010 179.351 177.584 -0.404 0.000 1.182 145 A CA 2.051 53.916 52.037 -0.286 0.000 0.633 145 A CB -0.941 17.923 19.000 -0.227 0.000 0.819 145 A HN 0.607 nan 8.150 nan 0.000 0.448 146 D N -0.247 120.066 120.400 -0.145 0.000 2.092 146 D HA -0.118 4.522 4.640 0.000 0.000 0.193 146 D C 2.115 178.375 176.300 -0.066 0.000 0.994 146 D CA 1.622 55.598 54.000 -0.039 0.000 0.828 146 D CB -0.631 40.175 40.800 0.011 0.000 0.963 146 D HN 0.222 nan 8.370 nan 0.000 0.450 147 V N 1.325 121.189 119.914 -0.084 0.000 2.332 147 V HA -0.220 3.900 4.120 0.000 0.000 0.248 147 V C 2.664 178.645 176.094 -0.187 0.000 1.055 147 V CA 1.166 63.387 62.300 -0.131 0.000 1.038 147 V CB -0.486 31.289 31.823 -0.080 0.000 0.651 147 V HN 0.199 nan 8.190 nan 0.000 0.450 148 L N -0.921 120.197 121.223 -0.175 0.000 2.131 148 L HA -0.192 4.148 4.340 0.000 0.000 0.210 148 L C 2.429 179.228 176.870 -0.118 0.000 1.092 148 L CA 1.713 56.445 54.840 -0.181 0.000 0.759 148 L CB -0.786 41.155 42.059 -0.197 0.000 0.903 148 L HN 0.459 nan 8.230 nan 0.000 0.435 149 H N -0.910 118.111 119.070 -0.083 0.000 2.389 149 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 149 H C 2.318 177.598 175.328 -0.081 0.000 1.081 149 H CA 0.606 56.614 56.048 -0.067 0.000 1.345 149 H CB -0.023 29.714 29.762 -0.043 0.000 1.393 149 H HN 0.372 nan 8.280 nan 0.000 0.520 150 G N 0.676 109.486 108.800 0.015 0.000 2.418 150 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 150 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 150 G C 1.622 176.493 174.900 -0.047 0.000 1.158 150 G CA 0.700 45.811 45.100 0.017 0.000 0.771 150 G HN 0.287 nan 8.290 nan 0.000 0.545 151 I N 0.508 120.894 120.570 -0.306 0.000 2.361 151 I HA -0.106 4.064 4.170 0.000 0.000 0.251 151 I C 2.256 178.299 176.117 -0.124 0.000 1.133 151 I CA 1.157 62.248 61.300 -0.348 0.000 1.413 151 I CB -0.039 37.704 38.000 -0.428 0.000 1.073 151 I HN 0.082 nan 8.210 nan 0.000 0.424 152 D N 0.309 120.665 120.400 -0.072 0.000 2.123 152 D HA -0.072 4.568 4.640 0.000 0.000 0.200 152 D C 2.233 178.525 176.300 -0.014 0.000 0.976 152 D CA 1.235 55.220 54.000 -0.024 0.000 0.831 152 D CB 0.033 40.840 40.800 0.012 0.000 0.974 152 D HN 0.299 nan 8.370 nan 0.000 0.469 153 A N -0.361 122.448 122.820 -0.019 0.000 1.897 153 A HA 0.012 4.332 4.320 0.000 0.000 0.215 153 A C 1.315 178.862 177.584 -0.061 0.000 1.181 153 A CA 1.693 53.719 52.037 -0.018 0.000 0.620 153 A CB -0.166 18.823 19.000 -0.018 0.000 0.821 153 A HN 0.296 nan 8.150 nan 0.000 0.443 154 T N -4.224 110.207 114.554 -0.204 0.000 3.631 154 T HA 0.394 4.744 4.350 0.000 0.000 0.256 154 T C -2.130 172.119 174.700 -0.751 0.000 1.187 154 T CA -0.840 60.847 62.100 -0.689 0.000 1.667 154 T CB 1.416 69.632 68.868 -1.088 0.000 0.804 154 T HN 0.139 nan 8.240 nan 0.000 0.639 155 P HA -0.067 nan 4.420 nan 0.000 0.222 155 P C 1.637 178.924 177.300 -0.022 0.000 1.147 155 P CA 0.780 63.841 63.100 -0.064 0.000 0.790 155 P CB -0.220 31.489 31.700 0.015 0.000 0.780 156 W N -0.190 121.176 121.300 0.110 0.000 2.611 156 W HA 0.277 4.937 4.660 -0.000 0.000 0.251 156 W C 1.243 177.760 176.519 -0.003 0.000 1.265 156 W CA 0.427 57.808 57.345 0.060 0.000 1.295 156 W CB -1.541 27.944 29.460 0.041 0.000 1.129 156 W HN -0.064 nan 8.180 nan 0.000 0.630 157 A N -0.034 122.589 122.820 -0.327 0.000 2.238 157 A HA 0.305 4.625 4.320 0.000 0.000 0.208 157 A C -0.077 177.139 177.584 -0.614 0.000 1.177 157 A CA 0.244 51.995 52.037 -0.476 0.000 0.804 157 A CB -0.658 17.733 19.000 -1.015 0.000 0.823 157 A HN 0.173 nan 8.150 nan 0.000 0.482 158 F N -1.374 118.511 119.950 -0.108 0.000 2.640 158 F HA 0.458 4.986 4.527 0.001 0.000 0.324 158 F C 0.893 176.523 175.800 -0.283 0.000 1.077 158 F CA -0.714 57.191 58.000 -0.158 0.000 0.965 158 F CB 1.059 39.931 39.000 -0.213 0.000 1.351 158 F HN -0.031 nan 8.300 nan 0.000 0.487 159 S N 0.865 116.354 115.700 -0.351 0.000 2.560 159 S HA 0.137 4.607 4.470 0.000 0.000 0.284 159 S C -2.129 171.999 174.600 -0.787 0.000 1.327 159 S CA -0.755 56.863 58.200 -0.969 0.000 1.055 159 S CB 0.945 62.865 63.200 -2.133 0.000 0.868 159 S HN 0.377 nan 8.310 nan 0.000 0.506 160 P HA -0.032 nan 4.420 nan 0.000 0.217 160 P C 1.264 178.399 177.300 -0.274 0.000 1.150 160 P CA 1.290 64.243 63.100 -0.244 0.000 0.832 160 P CB -0.166 31.536 31.700 0.004 0.000 0.787 161 W N -0.904 120.139 121.300 -0.428 0.000 2.388 161 W HA 0.006 4.666 4.660 -0.000 0.000 0.294 161 W C 2.163 178.505 176.519 -0.295 0.000 1.212 161 W CA 0.601 57.662 57.345 -0.473 0.000 1.271 161 W CB -1.669 27.327 29.460 -0.774 0.000 1.126 161 W HN -0.180 nan 8.180 nan 0.000 0.535 162 M N 1.152 120.352 119.600 -0.667 0.000 2.106 162 M HA -0.226 4.254 4.480 0.000 0.000 0.259 162 M C 1.701 177.941 176.300 -0.100 0.000 1.068 162 M CA 2.378 57.478 55.300 -0.333 0.000 1.100 162 M CB -0.381 31.905 32.600 -0.523 0.000 1.351 162 M HN 0.044 nan 8.290 nan 0.000 0.404 163 V N 0.647 120.453 119.914 -0.180 0.000 2.307 163 V HA -0.286 3.834 4.120 0.000 0.000 0.245 163 V C 2.376 178.442 176.094 -0.047 0.000 1.045 163 V CA 2.023 64.263 62.300 -0.102 0.000 1.024 163 V CB -0.629 31.147 31.823 -0.078 0.000 0.651 163 V HN 0.549 nan 8.190 nan 0.000 0.449 164 M N -0.558 119.024 119.600 -0.029 0.000 2.080 164 M HA -0.264 4.216 4.480 0.000 0.000 0.260 164 M C 2.370 178.633 176.300 -0.061 0.000 1.068 164 M CA 2.022 57.337 55.300 0.026 0.000 1.109 164 M CB -0.442 32.267 32.600 0.181 0.000 1.342 164 M HN 0.352 nan 8.290 nan 0.000 0.405 165 Q N -0.246 119.432 119.800 -0.203 0.000 2.079 165 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 165 Q C 2.210 178.134 176.000 -0.128 0.000 0.974 165 Q CA 1.562 57.262 55.803 -0.171 0.000 0.840 165 Q CB -0.343 28.324 28.738 -0.119 0.000 0.898 165 Q HN 0.591 nan 8.270 nan 0.000 0.430 166 A N 0.968 123.739 122.820 -0.082 0.000 2.015 166 A HA -0.135 4.186 4.320 0.000 0.000 0.219 166 A C 2.115 179.591 177.584 -0.180 0.000 1.163 166 A CA 1.673 53.583 52.037 -0.212 0.000 0.646 166 A CB -0.601 18.359 19.000 -0.067 0.000 0.806 166 A HN 0.486 nan 8.150 nan 0.000 0.448 167 T N -2.056 112.430 114.554 -0.113 0.000 3.107 167 T HA 0.069 4.419 4.350 0.000 0.000 0.249 167 T C 0.635 175.269 174.700 -0.110 0.000 1.096 167 T CA -0.062 61.980 62.100 -0.095 0.000 1.012 167 T CB -0.518 68.322 68.868 -0.047 0.000 0.977 167 T HN 0.433 nan 8.240 nan 0.000 0.527 168 N N 2.373 120.979 118.700 -0.157 0.000 2.438 168 N HA -0.006 4.734 4.740 0.000 0.000 0.267 168 N C 1.334 176.679 175.510 -0.274 0.000 1.222 168 N CA -0.195 52.697 53.050 -0.264 0.000 0.930 168 N CB 0.837 38.977 38.487 -0.579 0.000 1.083 168 N HN 0.491 nan 8.380 nan 0.000 0.476 169 R N 3.428 123.802 120.500 -0.210 0.000 2.105 169 R HA -0.148 4.192 4.340 0.000 0.000 0.239 169 R C 0.975 177.157 176.300 -0.196 0.000 1.135 169 R CA 1.490 57.487 56.100 -0.170 0.000 0.967 169 R CB -0.147 30.081 30.300 -0.121 0.000 0.861 169 R HN 0.499 nan 8.270 nan 0.000 0.442 170 E N 1.418 121.470 120.200 -0.247 0.000 2.076 170 E HA 0.041 4.391 4.350 0.000 0.000 0.190 170 E C 2.177 178.628 176.600 -0.250 0.000 0.979 170 E CA 1.194 57.461 56.400 -0.221 0.000 0.807 170 E CB -0.263 29.310 29.700 -0.213 0.000 0.761 170 E HN 0.426 nan 8.360 nan 0.000 0.454 171 A N 1.376 123.979 122.820 -0.363 0.000 1.908 171 A HA -0.232 4.088 4.320 0.000 0.000 0.218 171 A C 2.165 179.562 177.584 -0.312 0.000 1.181 171 A CA 1.815 53.657 52.037 -0.326 0.000 0.627 171 A CB -0.510 18.271 19.000 -0.365 0.000 0.818 171 A HN 0.126 nan 8.150 nan 0.000 0.445 172 R N -0.012 120.304 120.500 -0.306 0.000 2.091 172 R HA -0.178 4.162 4.340 0.000 0.000 0.238 172 R C 2.026 178.207 176.300 -0.198 0.000 1.136 172 R CA 1.978 57.913 56.100 -0.275 0.000 0.959 172 R CB -0.244 29.922 30.300 -0.224 0.000 0.856 172 R HN 0.547 nan 8.270 nan 0.000 0.437 173 K N -0.440 119.864 120.400 -0.161 0.000 2.148 173 K HA -0.080 4.240 4.320 0.000 0.000 0.204 173 K C 2.194 178.735 176.600 -0.098 0.000 1.050 173 K CA 0.992 57.209 56.287 -0.117 0.000 0.942 173 K CB -0.006 32.434 32.500 -0.099 0.000 0.724 173 K HN 0.047 nan 8.250 nan 0.000 0.446 174 R N 1.050 121.488 120.500 -0.103 0.000 2.075 174 R HA -0.040 4.301 4.340 0.000 0.000 0.232 174 R C 2.262 178.556 176.300 -0.011 0.000 1.126 174 R CA 1.095 57.178 56.100 -0.028 0.000 0.963 174 R CB -0.966 29.318 30.300 -0.026 0.000 0.858 174 R HN 0.246 nan 8.270 nan 0.000 0.435 175 L N 0.468 121.608 121.223 -0.138 0.000 2.013 175 L HA -0.217 4.123 4.340 0.000 0.000 0.212 175 L C 2.334 179.132 176.870 -0.121 0.000 1.073 175 L CA 1.642 56.405 54.840 -0.128 0.000 0.753 175 L CB -0.653 41.287 42.059 -0.199 0.000 0.890 175 L HN 0.123 nan 8.230 nan 0.000 0.432 176 S N 0.050 115.693 115.700 -0.094 0.000 2.383 176 S HA -0.197 4.273 4.470 0.000 0.000 0.229 176 S C 2.148 176.685 174.600 -0.104 0.000 1.030 176 S CA 1.265 59.416 58.200 -0.081 0.000 1.002 176 S CB -0.380 62.773 63.200 -0.078 0.000 0.829 176 S HN 0.519 nan 8.310 nan 0.000 0.467 177 A N 0.172 122.936 122.820 -0.093 0.000 2.070 177 A HA 0.050 4.370 4.320 0.000 0.000 0.220 177 A C 1.552 178.980 177.584 -0.260 0.000 1.159 177 A CA 0.948 52.897 52.037 -0.147 0.000 0.656 177 A CB -0.646 18.271 19.000 -0.137 0.000 0.800 177 A HN 0.484 nan 8.150 nan 0.000 0.453 178 F N 0.262 119.927 119.950 -0.476 0.000 2.797 178 F HA 0.011 4.538 4.527 0.000 0.000 0.302 178 F C 2.370 177.822 175.800 -0.580 0.000 1.130 178 F CA 1.322 58.908 58.000 -0.689 0.000 1.387 178 F CB 0.025 38.221 39.000 -1.340 0.000 1.107 178 F HN 0.308 nan 8.300 nan 0.000 0.577 179 T N -2.762 111.663 114.554 -0.215 0.000 3.148 179 T HA -0.040 4.310 4.350 0.000 0.000 0.253 179 T C 0.854 175.542 174.700 -0.020 0.000 1.134 179 T CA -0.143 61.951 62.100 -0.010 0.000 1.051 179 T CB -0.243 68.651 68.868 0.044 0.000 0.959 179 T HN 0.233 nan 8.240 nan 0.000 0.525 180 Q N 1.151 120.897 119.800 -0.089 0.000 2.352 180 Q HA 0.292 4.632 4.340 0.000 0.000 0.260 180 Q C -0.470 175.498 176.000 -0.054 0.000 0.976 180 Q CA -0.509 55.247 55.803 -0.078 0.000 0.881 180 Q CB 0.716 29.382 28.738 -0.120 0.000 1.235 180 Q HN 0.554 nan 8.270 nan 0.000 0.419 181 L N 4.354 125.556 121.223 -0.036 0.000 2.462 181 L HA 0.157 4.497 4.340 0.000 0.000 0.272 181 L C -0.618 176.228 176.870 -0.040 0.000 1.166 181 L CA 0.460 55.284 54.840 -0.026 0.000 0.880 181 L CB 0.239 42.285 42.059 -0.022 0.000 1.142 181 L HN 0.487 nan 8.230 nan 0.000 0.473 182 K N 6.074 126.455 120.400 -0.032 0.000 2.413 182 K HA 0.404 4.724 4.320 0.000 0.000 0.257 182 K C -0.736 175.850 176.600 -0.024 0.000 0.946 182 K CA -0.667 55.598 56.287 -0.037 0.000 0.823 182 K CB 1.921 34.394 32.500 -0.046 0.000 1.109 182 K HN 0.580 nan 8.250 nan 0.000 0.427 183 L N 0.000 121.208 121.223 -0.025 0.000 2.949 183 L HA 0.000 4.340 4.340 0.000 0.000 0.249 183 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 183 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502