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 1qj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTVTGGYA QSDAQGQMNK MGGFNLKYRY EEDNSPLGVI GSFTYTEKSR DATA SEQUENCE TASSGDYNKN QYYGITAGPA YRINDWASIY GVVGVGYGKF QTTEYPTYKN DATA SEQUENCE DTSDYGFSYG AGLQFNPMEN VALDFSYEQS RIRSVDVGTW IAGVGYRF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.380 177.584 -0.340 0.000 1.274 1 A CA 0.000 51.913 52.037 -0.206 0.000 0.836 1 A CB 0.000 18.926 19.000 -0.124 0.000 0.831 2 T N -0.069 114.127 114.554 -0.597 0.000 2.893 2 T HA 0.714 5.065 4.350 0.001 0.000 0.291 2 T C -0.724 173.569 174.700 -0.678 0.000 1.028 2 T CA 0.324 62.117 62.100 -0.512 0.000 0.995 2 T CB 1.764 70.409 68.868 -0.372 0.000 1.051 2 T HN 0.485 nan 8.240 nan 0.000 0.470 3 S N 1.855 117.127 115.700 -0.715 0.000 2.568 3 S HA 0.777 5.248 4.470 0.001 0.000 0.293 3 S C -0.850 173.337 174.600 -0.688 0.000 1.089 3 S CA -0.760 57.065 58.200 -0.624 0.000 0.945 3 S CB 2.038 64.878 63.200 -0.599 0.000 1.077 3 S HN 0.896 nan 8.310 nan 0.000 0.485 4 T N 1.780 116.136 114.554 -0.329 0.000 2.881 4 T HA 0.562 4.913 4.350 0.001 0.000 0.290 4 T C -1.089 173.572 174.700 -0.065 0.000 1.000 4 T CA -0.453 61.533 62.100 -0.190 0.000 0.978 4 T CB 1.319 70.106 68.868 -0.136 0.000 0.997 4 T HN 0.346 nan 8.240 nan 0.000 0.443 5 V N 4.069 124.008 119.914 0.042 0.000 2.444 5 V HA 0.728 4.849 4.120 0.001 0.000 0.294 5 V C 0.168 176.242 176.094 -0.032 0.000 1.022 5 V CA -0.749 61.532 62.300 -0.032 0.000 0.850 5 V CB 1.683 33.599 31.823 0.155 0.000 0.992 5 V HN 1.114 nan 8.190 nan 0.000 0.426 6 T N 1.186 115.657 114.554 -0.138 0.000 2.906 6 T HA 0.920 5.271 4.350 0.001 0.000 0.295 6 T C -0.189 174.472 174.700 -0.063 0.000 1.061 6 T CA -0.619 61.447 62.100 -0.057 0.000 1.000 6 T CB 2.269 71.112 68.868 -0.042 0.000 1.103 6 T HN 1.029 nan 8.240 nan 0.000 0.486 7 G N -1.028 107.773 108.800 0.002 0.000 2.706 7 G HA2 0.795 4.756 3.960 0.001 0.000 0.297 7 G HA3 0.795 4.756 3.960 0.001 0.000 0.297 7 G C -0.608 174.338 174.900 0.076 0.000 1.403 7 G CA -0.353 44.778 45.100 0.052 0.000 0.954 7 G HN 1.236 nan 8.290 nan 0.000 0.500 8 G N -1.098 107.778 108.800 0.127 0.000 2.489 8 G HA2 0.498 4.459 3.960 0.001 0.000 0.305 8 G HA3 0.498 4.459 3.960 0.001 0.000 0.305 8 G C -1.924 173.098 174.900 0.204 0.000 1.311 8 G CA -0.770 44.425 45.100 0.157 0.000 0.813 8 G HN 0.936 nan 8.290 nan 0.000 0.480 9 Y N 1.039 121.387 120.300 0.079 0.000 2.319 9 Y HA 0.610 5.161 4.550 0.001 0.000 0.328 9 Y C 0.294 176.120 175.900 -0.124 0.000 1.133 9 Y CA 0.161 58.268 58.100 0.011 0.000 1.265 9 Y CB 1.117 39.590 38.460 0.021 0.000 1.218 9 Y HN 0.779 nan 8.280 nan 0.000 0.508 10 A N 6.119 128.360 122.820 -0.964 0.000 2.365 10 A HA 0.602 4.923 4.320 0.001 0.000 0.318 10 A C -1.389 175.382 177.584 -1.354 0.000 1.091 10 A CA -0.795 50.691 52.037 -0.917 0.000 0.763 10 A CB 1.537 20.208 19.000 -0.549 0.000 1.248 10 A HN 0.770 nan 8.150 nan 0.000 0.442 11 Q N 1.322 120.362 119.800 -1.266 0.000 2.263 11 Q HA 0.551 4.892 4.340 0.001 0.000 0.266 11 Q C -1.248 174.345 176.000 -0.679 0.000 1.002 11 Q CA -0.302 54.896 55.803 -1.008 0.000 0.790 11 Q CB 1.770 29.877 28.738 -1.053 0.000 1.272 11 Q HN 0.754 nan 8.270 nan 0.000 0.435 12 S N 2.499 117.911 115.700 -0.479 0.000 2.651 12 S HA 0.591 5.062 4.470 0.001 0.000 0.291 12 S C -1.115 173.329 174.600 -0.260 0.000 1.141 12 S CA -0.601 57.354 58.200 -0.408 0.000 1.027 12 S CB 1.421 64.313 63.200 -0.514 0.000 1.043 12 S HN 0.675 nan 8.310 nan 0.000 0.530 13 D N -0.206 120.059 120.400 -0.225 0.000 2.966 13 D HA 0.590 5.231 4.640 0.001 0.000 0.222 13 D C -0.848 175.359 176.300 -0.156 0.000 1.292 13 D CA -0.225 53.695 54.000 -0.133 0.000 0.907 13 D CB 1.330 42.116 40.800 -0.024 0.000 1.621 13 D HN 0.646 nan 8.370 nan 0.000 0.557 14 A N 2.614 125.342 122.820 -0.153 0.000 2.282 14 A HA 0.564 4.885 4.320 0.001 0.000 0.324 14 A C -0.449 177.079 177.584 -0.094 0.000 1.119 14 A CA -0.723 51.225 52.037 -0.148 0.000 0.880 14 A CB 0.496 19.388 19.000 -0.180 0.000 1.294 14 A HN 0.614 nan 8.150 nan 0.000 0.493 15 Q N 0.854 120.608 119.800 -0.077 0.000 3.186 15 Q HA 0.199 4.540 4.340 0.001 0.000 0.346 15 Q C 1.185 177.155 176.000 -0.050 0.000 1.137 15 Q CA 0.645 56.419 55.803 -0.049 0.000 1.199 15 Q CB -1.246 27.465 28.738 -0.044 0.000 0.986 15 Q HN 1.727 nan 8.270 nan 0.000 0.426 16 G N 2.198 110.976 108.800 -0.037 0.000 3.024 16 G HA2 -0.464 3.496 3.960 0.001 0.000 0.339 16 G HA3 -0.464 3.496 3.960 0.001 0.000 0.339 16 G C 0.992 175.864 174.900 -0.046 0.000 1.200 16 G CA 0.576 45.656 45.100 -0.034 0.000 0.968 16 G HN 0.585 nan 8.290 nan 0.000 0.593 17 Q N 0.634 120.402 119.800 -0.054 0.000 2.014 17 Q HA -0.017 4.323 4.340 0.001 0.000 0.207 17 Q C 2.029 177.979 176.000 -0.083 0.000 0.993 17 Q CA 1.362 57.128 55.803 -0.062 0.000 0.850 17 Q CB -0.393 28.311 28.738 -0.057 0.000 0.916 17 Q HN 0.750 nan 8.270 nan 0.000 0.417 18 M N 1.784 121.312 119.600 -0.120 0.000 2.290 18 M HA -0.092 4.389 4.480 0.001 0.000 0.356 18 M C 0.757 176.994 176.300 -0.105 0.000 1.448 18 M CA 0.145 55.361 55.300 -0.141 0.000 0.993 18 M CB -0.221 32.263 32.600 -0.194 0.000 1.934 18 M HN 0.131 nan 8.290 nan 0.000 0.461 19 N N 2.905 121.556 118.700 -0.082 0.000 2.174 19 N HA 0.050 4.791 4.740 0.001 0.000 0.255 19 N C -0.423 175.049 175.510 -0.065 0.000 1.279 19 N CA 0.273 53.290 53.050 -0.055 0.000 0.935 19 N CB 0.525 38.991 38.487 -0.035 0.000 1.013 19 N HN 0.492 nan 8.380 nan 0.000 0.427 20 K N 1.001 121.376 120.400 -0.042 0.000 2.285 20 K HA 0.220 4.541 4.320 0.001 0.000 0.286 20 K C -0.931 175.615 176.600 -0.090 0.000 1.072 20 K CA 0.174 56.432 56.287 -0.048 0.000 0.913 20 K CB 0.866 33.376 32.500 0.018 0.000 1.067 20 K HN 0.414 nan 8.250 nan 0.000 0.479 21 M N 2.606 122.109 119.600 -0.161 0.000 2.063 21 M HA 0.220 4.701 4.480 0.001 0.000 0.348 21 M C 0.544 176.691 176.300 -0.256 0.000 1.180 21 M CA -0.593 54.585 55.300 -0.203 0.000 1.059 21 M CB 1.341 33.807 32.600 -0.223 0.000 1.544 21 M HN 0.641 nan 8.290 nan 0.000 0.447 22 G N 1.544 110.226 108.800 -0.198 0.000 2.451 22 G HA2 0.824 4.785 3.960 0.001 0.000 0.303 22 G HA3 0.824 4.785 3.960 0.001 0.000 0.303 22 G C -0.050 174.678 174.900 -0.287 0.000 1.166 22 G CA -0.066 44.903 45.100 -0.219 0.000 0.884 22 G HN 0.869 nan 8.290 nan 0.000 0.514 23 G N -0.708 107.858 108.800 -0.390 0.000 2.552 23 G HA2 0.580 4.541 3.960 0.001 0.000 0.137 23 G HA3 0.580 4.541 3.960 0.001 0.000 0.137 23 G C -1.085 173.749 174.900 -0.111 0.000 1.135 23 G CA 0.089 45.071 45.100 -0.198 0.000 1.047 23 G HN 1.568 nan 8.290 nan 0.000 0.501 24 F N -0.438 119.408 119.950 -0.173 0.000 2.745 24 F HA 0.830 5.358 4.527 0.001 0.000 0.316 24 F C -1.245 174.523 175.800 -0.054 0.000 1.155 24 F CA -1.103 56.843 58.000 -0.090 0.000 0.937 24 F CB 1.923 40.956 39.000 0.055 0.000 1.361 24 F HN 0.680 nan 8.300 nan 0.000 0.472 25 N N 1.027 119.849 118.700 0.204 0.000 2.277 25 N HA 0.653 5.394 4.740 0.001 0.000 0.286 25 N C -2.318 173.360 175.510 0.279 0.000 1.140 25 N CA -0.482 52.636 53.050 0.112 0.000 0.799 25 N CB 2.659 41.152 38.487 0.011 0.000 1.596 25 N HN 0.844 nan 8.380 nan 0.000 0.473 26 L N 1.656 123.041 121.223 0.269 0.000 2.401 26 L HA 0.585 4.926 4.340 0.001 0.000 0.266 26 L C -0.488 176.399 176.870 0.029 0.000 0.991 26 L CA -0.721 54.212 54.840 0.154 0.000 0.818 26 L CB 2.366 44.588 42.059 0.271 0.000 1.321 26 L HN 0.446 nan 8.230 nan 0.000 0.413 27 K N 1.856 122.134 120.400 -0.204 0.000 2.477 27 K HA 0.618 4.938 4.320 0.001 0.000 0.255 27 K C -1.930 174.371 176.600 -0.499 0.000 0.952 27 K CA -0.894 55.281 56.287 -0.187 0.000 0.826 27 K CB 2.842 35.262 32.500 -0.134 0.000 1.331 27 K HN 0.286 nan 8.250 nan 0.000 0.437 28 Y N 0.743 121.052 120.300 0.014 0.000 2.338 28 Y HA 0.410 4.961 4.550 0.001 0.000 0.333 28 Y C -0.104 175.784 175.900 -0.019 0.000 0.968 28 Y CA -0.804 57.309 58.100 0.022 0.000 1.123 28 Y CB 1.931 40.420 38.460 0.048 0.000 1.165 28 Y HN 0.371 nan 8.280 nan 0.000 0.452 29 R N 2.119 122.652 120.500 0.055 0.000 2.803 29 R HA 0.594 4.935 4.340 0.001 0.000 0.276 29 R C -2.120 174.221 176.300 0.069 0.000 0.978 29 R CA -0.867 55.240 56.100 0.011 0.000 0.939 29 R CB 1.702 31.946 30.300 -0.094 0.000 1.179 29 R HN 0.725 nan 8.270 nan 0.000 0.472 30 Y N 1.254 121.513 120.300 -0.068 0.000 2.425 30 Y HA 0.388 4.938 4.550 0.001 0.000 0.344 30 Y C -1.159 174.694 175.900 -0.078 0.000 0.969 30 Y CA -0.505 57.547 58.100 -0.081 0.000 1.052 30 Y CB 2.049 40.481 38.460 -0.046 0.000 1.215 30 Y HN 0.635 nan 8.280 nan 0.000 0.451 31 E N 3.240 123.092 120.200 -0.580 0.000 2.343 31 E HA 0.343 4.694 4.350 0.001 0.000 0.270 31 E C -1.338 175.010 176.600 -0.419 0.000 0.895 31 E CA -1.143 55.054 56.400 -0.339 0.000 0.767 31 E CB 2.514 32.048 29.700 -0.278 0.000 1.248 31 E HN 0.588 nan 8.360 nan 0.000 0.440 32 E N 0.880 120.967 120.200 -0.188 0.000 2.283 32 E HA 0.100 4.451 4.350 0.001 0.000 0.267 32 E C -0.234 176.289 176.600 -0.128 0.000 1.045 32 E CA -0.499 55.829 56.400 -0.120 0.000 0.884 32 E CB 0.844 30.526 29.700 -0.030 0.000 1.106 32 E HN 0.408 nan 8.360 nan 0.000 0.408 33 D N 0.591 120.933 120.400 -0.097 0.000 2.317 33 D HA -0.077 4.564 4.640 0.001 0.000 0.211 33 D C 0.444 176.706 176.300 -0.063 0.000 0.966 33 D CA 0.899 54.848 54.000 -0.084 0.000 0.876 33 D CB -0.043 40.719 40.800 -0.062 0.000 0.927 33 D HN 0.466 nan 8.370 nan 0.000 0.519 34 N N -0.601 118.070 118.700 -0.049 0.000 2.517 34 N HA 0.097 4.837 4.740 0.001 0.000 0.285 34 N C -0.642 174.848 175.510 -0.034 0.000 1.528 34 N CA -0.279 52.749 53.050 -0.036 0.000 0.892 34 N CB 1.041 39.516 38.487 -0.020 0.000 1.356 34 N HN -0.183 nan 8.380 nan 0.000 0.495 35 S N 1.298 116.967 115.700 -0.052 0.000 2.533 35 S HA 0.395 4.866 4.470 0.001 0.000 0.271 35 S C -2.318 172.219 174.600 -0.104 0.000 1.143 35 S CA -0.912 57.258 58.200 -0.050 0.000 0.891 35 S CB 1.904 65.094 63.200 -0.016 0.000 1.105 35 S HN 0.037 nan 8.310 nan 0.000 0.468 36 P HA 0.192 nan 4.420 nan 0.000 0.245 36 P C 0.074 177.189 177.300 -0.310 0.000 1.206 36 P CA 0.029 62.925 63.100 -0.339 0.000 0.781 36 P CB 0.031 31.386 31.700 -0.576 0.000 0.994 37 L N 0.430 121.599 121.223 -0.090 0.000 2.289 37 L HA 0.726 5.067 4.340 0.001 0.000 0.285 37 L C 0.171 177.060 176.870 0.031 0.000 1.049 37 L CA -0.180 54.688 54.840 0.047 0.000 0.804 37 L CB 1.219 43.357 42.059 0.132 0.000 1.195 37 L HN 0.005 nan 8.230 nan 0.000 0.428 38 G N 3.444 112.273 108.800 0.050 0.000 2.911 38 G HA2 0.678 4.639 3.960 0.001 0.000 0.299 38 G HA3 0.678 4.639 3.960 0.001 0.000 0.299 38 G C -1.468 173.479 174.900 0.078 0.000 1.283 38 G CA -0.009 45.127 45.100 0.060 0.000 0.805 38 G HN 0.965 nan 8.290 nan 0.000 0.548 39 V N -2.226 117.739 119.914 0.085 0.000 3.040 39 V HA 0.893 5.014 4.120 0.001 0.000 0.312 39 V C -0.852 175.263 176.094 0.034 0.000 1.115 39 V CA -1.093 61.246 62.300 0.066 0.000 0.998 39 V CB 1.816 33.680 31.823 0.068 0.000 1.042 39 V HN 1.039 nan 8.190 nan 0.000 0.433 40 I N 1.120 121.687 120.570 -0.005 0.000 2.692 40 I HA 0.840 5.011 4.170 0.001 0.000 0.293 40 I C -0.005 176.099 176.117 -0.022 0.000 1.200 40 I CA -0.226 61.030 61.300 -0.073 0.000 1.036 40 I CB 1.875 39.692 38.000 -0.305 0.000 1.258 40 I HN 1.103 nan 8.210 nan 0.000 0.421 41 G N 3.624 112.450 108.800 0.043 0.000 2.453 41 G HA2 0.636 4.597 3.960 0.001 0.000 0.323 41 G HA3 0.636 4.597 3.960 0.001 0.000 0.323 41 G C -1.649 173.325 174.900 0.123 0.000 1.198 41 G CA -0.498 44.657 45.100 0.092 0.000 0.959 41 G HN 0.544 nan 8.290 nan 0.000 0.482 42 S N -0.228 115.549 115.700 0.129 0.000 2.548 42 S HA 0.760 5.230 4.470 0.001 0.000 0.286 42 S C -1.867 172.858 174.600 0.209 0.000 1.098 42 S CA -0.662 57.617 58.200 0.132 0.000 0.930 42 S CB 1.330 64.567 63.200 0.061 0.000 1.070 42 S HN 0.713 nan 8.310 nan 0.000 0.480 43 F N 2.986 122.976 119.950 0.068 0.000 2.536 43 F HA 0.639 5.167 4.527 0.001 0.000 0.322 43 F C -0.572 175.198 175.800 -0.049 0.000 1.144 43 F CA 0.008 58.034 58.000 0.043 0.000 0.924 43 F CB 1.905 40.980 39.000 0.124 0.000 1.181 43 F HN 0.518 nan 8.300 nan 0.000 0.438 44 T N 5.705 119.764 114.554 -0.825 0.000 2.893 44 T HA 0.435 4.786 4.350 0.001 0.000 0.291 44 T C -2.186 171.889 174.700 -1.043 0.000 1.028 44 T CA -0.492 61.188 62.100 -0.701 0.000 0.995 44 T CB 1.492 70.132 68.868 -0.380 0.000 1.051 44 T HN 0.489 nan 8.240 nan 0.000 0.470 45 Y N 2.189 121.829 120.300 -1.101 0.000 2.396 45 Y HA 0.564 5.115 4.550 0.001 0.000 0.332 45 Y C -0.497 174.991 175.900 -0.688 0.000 1.034 45 Y CA -0.692 56.783 58.100 -1.040 0.000 1.057 45 Y CB 1.471 39.270 38.460 -1.101 0.000 1.220 45 Y HN 0.798 nan 8.280 nan 0.000 0.440 46 T N 2.294 116.153 114.554 -1.157 0.000 2.901 46 T HA 0.873 5.223 4.350 0.001 0.000 0.293 46 T C -1.105 173.005 174.700 -0.984 0.000 1.084 46 T CA -0.764 60.809 62.100 -0.879 0.000 1.008 46 T CB 2.673 71.238 68.868 -0.504 0.000 1.170 46 T HN 0.794 nan 8.240 nan 0.000 0.509 47 E N 0.074 119.926 120.200 -0.579 0.000 2.437 47 E HA 0.702 5.053 4.350 0.001 0.000 0.280 47 E C -1.605 174.886 176.600 -0.181 0.000 1.044 47 E CA -1.300 54.884 56.400 -0.360 0.000 0.826 47 E CB 2.007 31.554 29.700 -0.255 0.000 1.358 47 E HN 0.771 nan 8.360 nan 0.000 0.459 48 K N 0.541 120.873 120.400 -0.112 0.000 2.557 48 K HA 0.456 4.777 4.320 0.001 0.000 0.257 48 K C -1.836 174.730 176.600 -0.057 0.000 0.933 48 K CA -0.577 55.667 56.287 -0.071 0.000 0.820 48 K CB 2.358 34.807 32.500 -0.084 0.000 1.330 48 K HN 0.523 nan 8.250 nan 0.000 0.432 49 S N 2.719 118.391 115.700 -0.047 0.000 2.502 49 S HA 0.516 4.987 4.470 0.001 0.000 0.304 49 S C -1.407 173.143 174.600 -0.083 0.000 1.097 49 S CA -0.961 57.178 58.200 -0.101 0.000 1.045 49 S CB 0.945 64.137 63.200 -0.013 0.000 1.019 49 S HN 0.521 nan 8.310 nan 0.000 0.481 50 R N 1.831 122.245 120.500 -0.143 0.000 2.388 50 R HA 0.492 4.833 4.340 0.001 0.000 0.314 50 R C -0.119 176.160 176.300 -0.035 0.000 0.959 50 R CA -0.644 55.420 56.100 -0.060 0.000 0.851 50 R CB -0.196 30.083 30.300 -0.036 0.000 1.168 50 R HN 0.639 nan 8.270 nan 0.000 0.472 51 T N -0.297 114.292 114.554 0.059 0.000 2.960 51 T HA 0.913 5.263 4.350 0.001 0.000 0.279 51 T C 0.441 175.195 174.700 0.089 0.000 1.171 51 T CA -0.159 62.026 62.100 0.143 0.000 0.952 51 T CB 0.882 69.865 68.868 0.192 0.000 2.127 51 T HN 0.794 nan 8.240 nan 0.000 0.573 52 A N -0.383 122.482 122.820 0.076 0.000 2.375 52 A HA 0.617 4.937 4.320 0.001 0.000 0.299 52 A C 0.849 178.435 177.584 0.003 0.000 1.044 52 A CA 0.052 52.109 52.037 0.033 0.000 0.585 52 A CB -0.255 18.761 19.000 0.025 0.000 1.438 52 A HN 1.108 nan 8.150 nan 0.000 0.574 53 S N -0.677 115.010 115.700 -0.021 0.000 2.460 53 S HA 0.073 4.544 4.470 0.001 0.000 0.226 53 S C 2.038 176.578 174.600 -0.100 0.000 1.057 53 S CA 1.580 59.754 58.200 -0.044 0.000 0.948 53 S CB -0.542 62.640 63.200 -0.031 0.000 0.822 53 S HN 1.753 nan 8.310 nan 0.000 0.512 54 S N 1.914 117.555 115.700 -0.099 0.000 2.404 54 S HA 0.235 4.706 4.470 0.001 0.000 0.216 54 S C 1.659 176.061 174.600 -0.330 0.000 1.039 54 S CA 2.161 60.258 58.200 -0.172 0.000 1.062 54 S CB -0.869 62.280 63.200 -0.086 0.000 1.046 54 S HN 1.200 nan 8.310 nan 0.000 0.415 55 G N -0.167 108.531 108.800 -0.171 0.000 3.655 55 G HA2 0.019 3.979 3.960 0.001 0.000 0.219 55 G HA3 0.019 3.979 3.960 0.001 0.000 0.219 55 G C -0.785 174.202 174.900 0.145 0.000 0.933 55 G CA 0.073 45.107 45.100 -0.111 0.000 0.856 55 G HN 0.503 nan 8.290 nan 0.000 0.523 56 D N 0.750 121.231 120.400 0.136 0.000 2.531 56 D HA 0.411 5.052 4.640 0.001 0.000 0.239 56 D C -0.478 175.950 176.300 0.212 0.000 1.144 56 D CA 0.633 54.744 54.000 0.186 0.000 0.869 56 D CB 0.463 41.343 40.800 0.134 0.000 1.160 56 D HN 0.348 nan 8.370 nan 0.000 0.484 57 Y N 2.534 122.886 120.300 0.086 0.000 2.462 57 Y HA 0.422 4.973 4.550 0.001 0.000 0.346 57 Y C -0.996 174.942 175.900 0.062 0.000 0.976 57 Y CA -0.917 57.224 58.100 0.070 0.000 1.044 57 Y CB 1.213 39.711 38.460 0.063 0.000 1.230 57 Y HN 0.469 nan 8.280 nan 0.000 0.455 58 N N 5.186 123.578 118.700 -0.513 0.000 2.264 58 N HA 0.410 5.151 4.740 0.001 0.000 0.288 58 N C -2.179 173.014 175.510 -0.529 0.000 1.094 58 N CA -1.274 51.559 53.050 -0.362 0.000 0.817 58 N CB 2.985 41.530 38.487 0.096 0.000 1.604 58 N HN 0.535 nan 8.380 nan 0.000 0.473 59 K N 1.691 121.936 120.400 -0.258 0.000 2.507 59 K HA 0.335 4.655 4.320 0.001 0.000 0.251 59 K C -1.863 174.817 176.600 0.134 0.000 0.943 59 K CA -0.557 55.663 56.287 -0.112 0.000 0.794 59 K CB 1.383 33.842 32.500 -0.069 0.000 1.188 59 K HN 0.634 nan 8.250 nan 0.000 0.428 60 N N 2.635 121.389 118.700 0.090 0.000 2.372 60 N HA 0.291 5.032 4.740 0.001 0.000 0.285 60 N C -1.599 173.904 175.510 -0.011 0.000 1.008 60 N CA -0.650 52.444 53.050 0.074 0.000 0.880 60 N CB 2.053 40.513 38.487 -0.045 0.000 1.239 60 N HN 0.386 nan 8.380 nan 0.000 0.484 61 Q N 1.307 121.117 119.800 0.016 0.000 2.365 61 Q HA 0.412 4.753 4.340 0.001 0.000 0.269 61 Q C -1.623 174.349 176.000 -0.047 0.000 1.061 61 Q CA -0.866 54.905 55.803 -0.054 0.000 0.816 61 Q CB 2.605 31.454 28.738 0.186 0.000 1.325 61 Q HN 0.612 nan 8.270 nan 0.000 0.446 62 Y N 1.806 121.870 120.300 -0.392 0.000 2.391 62 Y HA 0.502 5.052 4.550 0.001 0.000 0.341 62 Y C -1.994 173.691 175.900 -0.358 0.000 0.965 62 Y CA -0.834 57.091 58.100 -0.292 0.000 1.067 62 Y CB 1.056 39.310 38.460 -0.344 0.000 1.199 62 Y HN 0.545 nan 8.280 nan 0.000 0.450 63 Y N 3.453 123.231 120.300 -0.871 0.000 2.409 63 Y HA 0.708 5.259 4.550 0.001 0.000 0.343 63 Y C 0.298 175.557 175.900 -1.068 0.000 0.973 63 Y CA -1.178 56.472 58.100 -0.749 0.000 1.064 63 Y CB 2.567 40.870 38.460 -0.262 0.000 1.207 63 Y HN 0.831 nan 8.280 nan 0.000 0.452 64 G N 3.674 112.011 108.800 -0.771 0.000 2.683 64 G HA2 0.672 4.633 3.960 0.001 0.000 0.299 64 G HA3 0.672 4.633 3.960 0.001 0.000 0.299 64 G C -1.409 173.324 174.900 -0.278 0.000 1.432 64 G CA -0.552 44.264 45.100 -0.474 0.000 0.978 64 G HN 0.561 nan 8.290 nan 0.000 0.513 65 I N 2.943 123.453 120.570 -0.098 0.000 2.439 65 I HA 0.416 4.587 4.170 0.001 0.000 0.283 65 I C 0.023 176.159 176.117 0.031 0.000 1.023 65 I CA -0.581 60.738 61.300 0.031 0.000 1.100 65 I CB 2.118 40.186 38.000 0.114 0.000 1.238 65 I HN 0.585 nan 8.210 nan 0.000 0.445 66 T N 2.435 117.015 114.554 0.043 0.000 2.883 66 T HA 0.952 5.302 4.350 0.001 0.000 0.296 66 T C -0.688 174.050 174.700 0.063 0.000 1.117 66 T CA -0.918 61.204 62.100 0.037 0.000 1.006 66 T CB 2.686 71.562 68.868 0.014 0.000 1.191 66 T HN 0.680 nan 8.240 nan 0.000 0.508 67 A N -0.446 122.415 122.820 0.067 0.000 2.612 67 A HA 1.026 5.347 4.320 0.001 0.000 0.293 67 A C -0.191 177.443 177.584 0.083 0.000 1.075 67 A CA -0.268 51.810 52.037 0.068 0.000 0.680 67 A CB 1.296 20.332 19.000 0.061 0.000 1.279 67 A HN 2.042 nan 8.150 nan 0.000 0.411 68 G N -0.305 108.543 108.800 0.080 0.000 2.342 68 G HA2 0.685 4.646 3.960 0.001 0.000 0.297 68 G HA3 0.685 4.646 3.960 0.001 0.000 0.297 68 G C -3.485 171.475 174.900 0.100 0.000 1.313 68 G CA -0.406 44.756 45.100 0.103 0.000 0.830 68 G HN 0.700 nan 8.290 nan 0.000 0.506 69 P HA 0.506 nan 4.420 nan 0.000 0.275 69 P C -0.563 176.839 177.300 0.169 0.000 1.228 69 P CA 0.095 63.271 63.100 0.126 0.000 0.786 69 P CB 1.734 33.507 31.700 0.121 0.000 0.927 70 A N 3.157 126.070 122.820 0.154 0.000 2.371 70 A HA 0.574 4.895 4.320 0.001 0.000 0.311 70 A C -1.788 175.912 177.584 0.192 0.000 1.068 70 A CA -0.631 51.520 52.037 0.190 0.000 0.744 70 A CB 1.104 20.167 19.000 0.105 0.000 1.239 70 A HN 0.567 nan 8.150 nan 0.000 0.435 71 Y N 1.771 122.110 120.300 0.065 0.000 2.331 71 Y HA 0.560 5.111 4.550 0.002 0.000 0.334 71 Y C 0.242 176.140 175.900 -0.004 0.000 0.960 71 Y CA -0.561 57.552 58.100 0.021 0.000 1.130 71 Y CB 1.315 39.785 38.460 0.016 0.000 1.164 71 Y HN 0.784 nan 8.280 nan 0.000 0.458 72 R N 6.344 126.570 120.500 -0.457 0.000 2.267 72 R HA 0.324 4.664 4.340 0.001 0.000 0.319 72 R C -0.117 175.942 176.300 -0.403 0.000 1.067 72 R CA 0.163 56.066 56.100 -0.327 0.000 0.936 72 R CB 0.366 30.500 30.300 -0.277 0.000 1.006 72 R HN 1.011 nan 8.270 nan 0.000 0.452 73 I N 3.061 123.523 120.570 -0.179 0.000 2.339 73 I HA -0.056 4.115 4.170 0.001 0.000 0.245 73 I C 0.305 176.319 176.117 -0.172 0.000 1.096 73 I CA 0.618 61.861 61.300 -0.096 0.000 1.408 73 I CB -0.100 37.848 38.000 -0.086 0.000 1.092 73 I HN 0.727 nan 8.210 nan 0.000 0.423 74 N N -1.849 116.696 118.700 -0.259 0.000 3.316 74 N HA 0.133 4.874 4.740 0.001 0.000 0.300 74 N C -0.338 175.066 175.510 -0.177 0.000 1.567 74 N CA -0.624 52.288 53.050 -0.231 0.000 0.821 74 N CB 0.038 38.341 38.487 -0.306 0.000 1.748 74 N HN -0.295 nan 8.380 nan 0.000 0.603 75 D N -1.068 119.309 120.400 -0.038 0.000 2.351 75 D HA -0.053 4.588 4.640 0.001 0.000 0.216 75 D C 0.233 176.640 176.300 0.178 0.000 0.968 75 D CA 1.112 55.156 54.000 0.074 0.000 0.899 75 D CB -0.070 40.828 40.800 0.164 0.000 0.907 75 D HN 0.663 nan 8.370 nan 0.000 0.514 76 W N -0.771 120.576 121.300 0.078 0.000 2.702 76 W HA 0.684 5.344 4.660 0.001 0.000 0.369 76 W C -0.565 176.089 176.519 0.224 0.000 0.987 76 W CA -0.589 56.835 57.345 0.132 0.000 1.702 76 W CB -0.200 29.331 29.460 0.119 0.000 1.138 76 W HN -0.169 nan 8.180 nan 0.000 0.552 77 A N 1.332 124.038 122.820 -0.189 0.000 2.486 77 A HA 0.738 5.059 4.320 0.001 0.000 0.300 77 A C -0.983 176.507 177.584 -0.156 0.000 1.048 77 A CA -0.389 51.558 52.037 -0.150 0.000 0.696 77 A CB 1.664 20.373 19.000 -0.486 0.000 1.278 77 A HN 0.016 nan 8.150 nan 0.000 0.405 78 S N 0.131 115.768 115.700 -0.105 0.000 2.579 78 S HA 0.793 5.264 4.470 0.001 0.000 0.272 78 S C -0.804 173.789 174.600 -0.012 0.000 1.141 78 S CA -0.448 57.731 58.200 -0.035 0.000 0.843 78 S CB 1.558 64.764 63.200 0.009 0.000 1.122 78 S HN 1.162 nan 8.310 nan 0.000 0.468 79 I N 0.010 120.621 120.570 0.067 0.000 2.828 79 I HA 0.905 5.075 4.170 0.001 0.000 0.302 79 I C -1.439 174.766 176.117 0.146 0.000 1.101 79 I CA -1.185 60.117 61.300 0.004 0.000 1.031 79 I CB 1.884 39.869 38.000 -0.025 0.000 1.231 79 I HN 0.792 nan 8.210 nan 0.000 0.427 80 Y N 1.605 121.931 120.300 0.043 0.000 2.625 80 Y HA 0.950 5.500 4.550 0.001 0.000 0.338 80 Y C -0.533 175.408 175.900 0.069 0.000 1.123 80 Y CA -1.286 56.850 58.100 0.061 0.000 1.046 80 Y CB 1.330 39.823 38.460 0.054 0.000 1.299 80 Y HN 0.821 nan 8.280 nan 0.000 0.464 81 G N 0.405 109.384 108.800 0.298 0.000 2.591 81 G HA2 0.640 4.601 3.960 0.001 0.000 0.306 81 G HA3 0.640 4.601 3.960 0.001 0.000 0.306 81 G C -1.640 173.412 174.900 0.253 0.000 1.334 81 G CA -0.790 44.444 45.100 0.223 0.000 0.981 81 G HN 1.367 nan 8.290 nan 0.000 0.491 82 V N -0.725 119.333 119.914 0.240 0.000 2.962 82 V HA 0.915 5.036 4.120 0.001 0.000 0.313 82 V C -0.111 176.075 176.094 0.153 0.000 1.099 82 V CA -1.005 61.405 62.300 0.184 0.000 0.971 82 V CB 1.246 33.170 31.823 0.168 0.000 1.028 82 V HN 1.437 nan 8.190 nan 0.000 0.430 83 V N -0.211 119.772 119.914 0.115 0.000 3.078 83 V HA 1.141 5.262 4.120 0.001 0.000 0.311 83 V C 0.150 176.253 176.094 0.016 0.000 1.138 83 V CA 0.396 62.734 62.300 0.064 0.000 1.007 83 V CB 1.180 33.134 31.823 0.218 0.000 1.045 83 V HN 2.068 nan 8.190 nan 0.000 0.432 84 G N 0.893 109.629 108.800 -0.106 0.000 2.593 84 G HA2 0.609 4.570 3.960 0.001 0.000 0.103 84 G HA3 0.609 4.570 3.960 0.001 0.000 0.103 84 G C -0.832 174.047 174.900 -0.035 0.000 1.103 84 G CA 0.454 45.549 45.100 -0.009 0.000 1.109 84 G HN 2.169 nan 8.290 nan 0.000 0.516 85 V N -1.535 118.388 119.914 0.015 0.000 2.760 85 V HA 0.947 5.068 4.120 0.001 0.000 0.309 85 V C 0.126 176.259 176.094 0.064 0.000 1.077 85 V CA 0.153 62.508 62.300 0.091 0.000 0.910 85 V CB 1.376 33.314 31.823 0.192 0.000 1.008 85 V HN 1.842 nan 8.190 nan 0.000 0.424 86 G N 2.576 111.432 108.800 0.094 0.000 2.432 86 G HA2 0.657 4.618 3.960 0.001 0.000 0.331 86 G HA3 0.657 4.618 3.960 0.001 0.000 0.331 86 G C -1.887 173.055 174.900 0.070 0.000 1.170 86 G CA -0.804 44.316 45.100 0.033 0.000 0.943 86 G HN 1.321 nan 8.290 nan 0.000 0.483 87 Y N 0.584 120.745 120.300 -0.232 0.000 2.421 87 Y HA 0.641 5.191 4.550 0.001 0.000 0.339 87 Y C -0.003 175.808 175.900 -0.149 0.000 0.996 87 Y CA -0.866 57.025 58.100 -0.349 0.000 1.046 87 Y CB 2.087 40.236 38.460 -0.518 0.000 1.226 87 Y HN 0.794 nan 8.280 nan 0.000 0.445 88 G N 5.123 113.512 108.800 -0.684 0.000 2.542 88 G HA2 0.504 4.464 3.960 0.001 0.000 0.311 88 G HA3 0.504 4.464 3.960 0.001 0.000 0.311 88 G C -2.018 172.509 174.900 -0.621 0.000 1.298 88 G CA -1.076 43.778 45.100 -0.411 0.000 0.973 88 G HN 0.591 nan 8.290 nan 0.000 0.487 89 K N 1.649 121.884 120.400 -0.276 0.000 2.579 89 K HA 0.446 4.766 4.320 0.001 0.000 0.250 89 K C -1.818 174.838 176.600 0.093 0.000 0.952 89 K CA -0.783 55.433 56.287 -0.119 0.000 0.857 89 K CB 1.443 33.956 32.500 0.021 0.000 1.123 89 K HN 0.278 nan 8.250 nan 0.000 0.433 90 F N 4.108 124.013 119.950 -0.075 0.000 2.411 90 F HA 0.364 4.892 4.527 0.001 0.000 0.352 90 F C -0.732 175.064 175.800 -0.007 0.000 1.123 90 F CA -0.573 57.401 58.000 -0.044 0.000 1.044 90 F CB 1.306 40.277 39.000 -0.048 0.000 1.135 90 F HN 0.480 nan 8.300 nan 0.000 0.461 91 Q N 3.585 123.237 119.800 -0.245 0.000 2.312 91 Q HA 0.485 4.826 4.340 0.001 0.000 0.263 91 Q C -0.901 174.763 176.000 -0.560 0.000 0.995 91 Q CA -0.861 54.758 55.803 -0.307 0.000 0.853 91 Q CB 2.353 31.091 28.738 -0.000 0.000 1.300 91 Q HN 0.670 nan 8.270 nan 0.000 0.448 92 T N 1.086 115.377 114.554 -0.439 0.000 3.011 92 T HA 0.382 4.733 4.350 0.001 0.000 0.303 92 T C -1.216 173.471 174.700 -0.022 0.000 0.997 92 T CA -0.544 61.395 62.100 -0.267 0.000 1.007 92 T CB 1.035 69.676 68.868 -0.379 0.000 1.017 92 T HN 0.629 nan 8.240 nan 0.000 0.443 93 T N 2.021 116.659 114.554 0.140 0.000 2.809 93 T HA 0.538 4.889 4.350 0.001 0.000 0.296 93 T C -0.287 174.545 174.700 0.220 0.000 1.015 93 T CA -0.799 61.393 62.100 0.154 0.000 0.954 93 T CB 1.132 70.083 68.868 0.138 0.000 0.950 93 T HN 0.646 nan 8.240 nan 0.000 0.450 94 E N 4.180 124.550 120.200 0.284 0.000 2.081 94 E HA 0.185 4.535 4.350 0.001 0.000 0.281 94 E C -0.799 175.936 176.600 0.224 0.000 0.986 94 E CA -0.884 55.675 56.400 0.264 0.000 0.796 94 E CB 0.477 30.329 29.700 0.253 0.000 1.085 94 E HN 0.704 nan 8.360 nan 0.000 0.398 95 Y N 6.448 126.807 120.300 0.097 0.000 2.904 95 Y HA -0.080 4.471 4.550 0.001 0.000 0.336 95 Y C -1.188 174.746 175.900 0.056 0.000 1.263 95 Y CA -0.417 57.724 58.100 0.068 0.000 1.547 95 Y CB 0.813 39.304 38.460 0.052 0.000 1.272 95 Y HN 0.587 nan 8.280 nan 0.000 0.596 96 P HA 0.044 nan 4.420 nan 0.000 0.245 96 P C 0.154 177.158 177.300 -0.493 0.000 1.203 96 P CA 1.128 63.476 63.100 -1.253 0.000 0.792 96 P CB 0.570 31.607 31.700 -1.105 0.000 0.997 97 T N -6.121 108.320 114.554 -0.189 0.000 3.326 97 T HA 0.093 4.444 4.350 0.001 0.000 0.302 97 T C -0.152 174.550 174.700 0.004 0.000 0.908 97 T CA -0.464 61.583 62.100 -0.088 0.000 0.933 97 T CB -1.089 67.724 68.868 -0.093 0.000 1.194 97 T HN -0.034 nan 8.240 nan 0.000 0.585 98 Y N 3.124 123.388 120.300 -0.059 0.000 2.377 98 Y HA 0.575 5.126 4.550 0.001 0.000 0.330 98 Y C -0.597 175.290 175.900 -0.023 0.000 1.108 98 Y CA -0.282 57.798 58.100 -0.033 0.000 1.308 98 Y CB 0.589 39.037 38.460 -0.020 0.000 1.216 98 Y HN -0.090 nan 8.280 nan 0.000 0.518 99 K N 5.135 125.156 120.400 -0.631 0.000 2.397 99 K HA 0.359 4.680 4.320 0.001 0.000 0.253 99 K C -1.525 174.669 176.600 -0.677 0.000 0.932 99 K CA -0.730 55.285 56.287 -0.453 0.000 0.795 99 K CB 1.585 33.942 32.500 -0.237 0.000 1.159 99 K HN 0.749 nan 8.250 nan 0.000 0.424 100 N N 1.974 120.406 118.700 -0.447 0.000 2.454 100 N HA 0.319 5.060 4.740 0.001 0.000 0.291 100 N C -1.724 173.653 175.510 -0.222 0.000 1.079 100 N CA -0.541 52.319 53.050 -0.317 0.000 0.893 100 N CB 1.067 39.447 38.487 -0.178 0.000 1.512 100 N HN 0.388 nan 8.380 nan 0.000 0.497 101 D N 1.716 122.025 120.400 -0.151 0.000 2.649 101 D HA 0.320 4.960 4.640 0.001 0.000 0.249 101 D C -0.977 175.296 176.300 -0.045 0.000 1.112 101 D CA -0.019 53.915 54.000 -0.111 0.000 0.850 101 D CB 2.234 42.996 40.800 -0.063 0.000 1.399 101 D HN 0.291 nan 8.370 nan 0.000 0.503 102 T N -0.070 114.474 114.554 -0.017 0.000 2.912 102 T HA 0.682 5.033 4.350 0.001 0.000 0.299 102 T C -1.223 173.484 174.700 0.013 0.000 1.052 102 T CA -0.462 61.654 62.100 0.027 0.000 0.996 102 T CB 0.908 69.812 68.868 0.061 0.000 1.070 102 T HN 0.371 nan 8.240 nan 0.000 0.465 103 S N 3.330 119.026 115.700 -0.006 0.000 2.564 103 S HA 0.849 5.320 4.470 0.001 0.000 0.274 103 S C -1.679 172.877 174.600 -0.074 0.000 1.124 103 S CA -0.734 57.394 58.200 -0.120 0.000 0.869 103 S CB 2.437 65.582 63.200 -0.093 0.000 1.105 103 S HN 0.729 nan 8.310 nan 0.000 0.472 104 D N -0.696 119.581 120.400 -0.206 0.000 2.671 104 D HA 0.464 5.105 4.640 0.001 0.000 0.273 104 D C -1.961 174.278 176.300 -0.101 0.000 1.264 104 D CA -0.312 53.682 54.000 -0.010 0.000 0.788 104 D CB 1.420 42.242 40.800 0.038 0.000 1.324 104 D HN 0.542 nan 8.370 nan 0.000 0.424 105 Y N -0.430 119.942 120.300 0.120 0.000 2.528 105 Y HA 0.728 5.279 4.550 0.001 0.000 0.335 105 Y C 1.069 177.041 175.900 0.121 0.000 1.093 105 Y CA -0.083 58.110 58.100 0.154 0.000 1.134 105 Y CB 2.385 40.942 38.460 0.161 0.000 1.253 105 Y HN 0.402 nan 8.280 nan 0.000 0.478 106 G N 0.500 109.471 108.800 0.286 0.000 2.682 106 G HA2 0.400 4.360 3.960 0.001 0.000 0.290 106 G HA3 0.400 4.360 3.960 0.001 0.000 0.290 106 G C -2.172 172.896 174.900 0.280 0.000 1.425 106 G CA -0.869 44.380 45.100 0.248 0.000 0.807 106 G HN 0.410 nan 8.290 nan 0.000 0.482 107 F N 1.150 121.189 119.950 0.149 0.000 2.471 107 F HA 0.642 5.170 4.527 0.001 0.000 0.353 107 F C 0.500 176.410 175.800 0.183 0.000 1.113 107 F CA -0.075 58.021 58.000 0.159 0.000 1.262 107 F CB 1.565 40.655 39.000 0.149 0.000 1.146 107 F HN 0.406 nan 8.300 nan 0.000 0.578 108 S N 5.090 120.397 115.700 -0.655 0.000 2.548 108 S HA 0.734 5.205 4.470 0.001 0.000 0.286 108 S C -1.546 172.617 174.600 -0.728 0.000 1.098 108 S CA -0.415 57.476 58.200 -0.515 0.000 0.930 108 S CB 0.869 63.942 63.200 -0.212 0.000 1.070 108 S HN 0.708 nan 8.310 nan 0.000 0.480 109 Y N 0.347 120.377 120.300 -0.449 0.000 2.625 109 Y HA 0.905 5.455 4.550 0.001 0.000 0.338 109 Y C -0.225 175.645 175.900 -0.050 0.000 1.123 109 Y CA -0.691 57.271 58.100 -0.231 0.000 1.046 109 Y CB 0.875 39.274 38.460 -0.102 0.000 1.299 109 Y HN 0.877 nan 8.280 nan 0.000 0.464 110 G N -0.021 108.842 108.800 0.105 0.000 2.608 110 G HA2 0.818 4.778 3.960 0.001 0.000 0.291 110 G HA3 0.818 4.778 3.960 0.001 0.000 0.291 110 G C -2.177 172.833 174.900 0.183 0.000 1.425 110 G CA -0.530 44.616 45.100 0.077 0.000 0.787 110 G HN 1.489 nan 8.290 nan 0.000 0.484 111 A N -1.408 121.490 122.820 0.131 0.000 2.589 111 A HA 1.020 5.341 4.320 0.001 0.000 0.296 111 A C -0.082 177.402 177.584 -0.166 0.000 1.062 111 A CA 0.281 52.328 52.037 0.016 0.000 0.686 111 A CB 1.657 20.679 19.000 0.037 0.000 1.282 111 A HN 2.332 nan 8.150 nan 0.000 0.404 112 G N -0.690 107.700 108.800 -0.683 0.000 2.682 112 G HA2 0.807 4.768 3.960 0.001 0.000 0.303 112 G HA3 0.807 4.768 3.960 0.001 0.000 0.303 112 G C -1.576 172.770 174.900 -0.923 0.000 1.341 112 G CA 0.131 44.733 45.100 -0.830 0.000 0.784 112 G HN 1.996 nan 8.290 nan 0.000 0.497 113 L N -3.094 117.814 121.223 -0.526 0.000 2.479 113 L HA 0.882 5.223 4.340 0.001 0.000 0.255 113 L C -0.803 175.997 176.870 -0.116 0.000 1.026 113 L CA -1.226 53.424 54.840 -0.317 0.000 0.842 113 L CB 1.678 43.527 42.059 -0.350 0.000 1.444 113 L HN 0.592 nan 8.230 nan 0.000 0.409 114 Q N 0.811 120.508 119.800 -0.173 0.000 2.331 114 Q HA 0.718 5.058 4.340 0.001 0.000 0.272 114 Q C -1.873 173.989 176.000 -0.230 0.000 1.062 114 Q CA -0.412 55.323 55.803 -0.113 0.000 0.806 114 Q CB 2.757 31.529 28.738 0.056 0.000 1.312 114 Q HN 0.582 nan 8.270 nan 0.000 0.431 115 F N 0.851 120.944 119.950 0.237 0.000 2.492 115 F HA 0.416 4.944 4.527 0.001 0.000 0.327 115 F C -0.001 175.930 175.800 0.218 0.000 1.079 115 F CA -0.923 57.241 58.000 0.273 0.000 0.967 115 F CB 1.433 40.647 39.000 0.356 0.000 1.169 115 F HN 0.406 nan 8.300 nan 0.000 0.472 116 N N 3.267 122.234 118.700 0.445 0.000 2.776 116 N HA 0.261 5.001 4.740 0.001 0.000 0.245 116 N C -2.117 173.557 175.510 0.272 0.000 1.121 116 N CA -1.251 51.968 53.050 0.283 0.000 0.852 116 N CB 1.299 39.906 38.487 0.200 0.000 1.142 116 N HN 0.278 nan 8.380 nan 0.000 0.514 117 P HA -0.123 nan 4.420 nan 0.000 0.221 117 P C -0.240 177.111 177.300 0.085 0.000 1.150 117 P CA 1.243 64.413 63.100 0.118 0.000 0.800 117 P CB 0.496 32.253 31.700 0.095 0.000 0.787 118 M N -1.388 118.273 119.600 0.102 0.000 2.530 118 M HA 0.294 4.775 4.480 0.001 0.000 0.307 118 M C 1.058 177.414 176.300 0.093 0.000 1.161 118 M CA -0.665 54.686 55.300 0.084 0.000 0.903 118 M CB 2.465 35.112 32.600 0.079 0.000 1.711 118 M HN -0.341 nan 8.290 nan 0.000 0.451 119 E N 0.935 121.180 120.200 0.076 0.000 2.204 119 E HA -0.191 4.160 4.350 0.001 0.000 0.195 119 E C 0.560 177.178 176.600 0.031 0.000 0.990 119 E CA 1.412 57.846 56.400 0.057 0.000 0.821 119 E CB -0.047 29.675 29.700 0.038 0.000 0.750 119 E HN 0.655 nan 8.360 nan 0.000 0.477 120 N N -0.460 118.271 118.700 0.052 0.000 2.235 120 N HA 0.017 4.758 4.740 0.001 0.000 0.209 120 N C -0.220 175.356 175.510 0.109 0.000 1.122 120 N CA -0.069 52.990 53.050 0.015 0.000 0.845 120 N CB 0.560 39.101 38.487 0.090 0.000 1.004 120 N HN -0.071 nan 8.380 nan 0.000 0.499 121 V N -3.523 116.465 119.914 0.124 0.000 2.769 121 V HA 1.007 5.128 4.120 0.001 0.000 0.312 121 V C -0.557 175.613 176.094 0.127 0.000 1.061 121 V CA -1.493 60.902 62.300 0.159 0.000 0.931 121 V CB 1.383 33.299 31.823 0.155 0.000 1.010 121 V HN 0.170 nan 8.190 nan 0.000 0.433 122 A N 4.354 127.248 122.820 0.124 0.000 2.414 122 A HA 0.912 5.233 4.320 0.001 0.000 0.306 122 A C -1.055 176.587 177.584 0.097 0.000 1.054 122 A CA -0.761 51.342 52.037 0.111 0.000 0.724 122 A CB 1.644 20.681 19.000 0.062 0.000 1.267 122 A HN 1.011 nan 8.150 nan 0.000 0.418 123 L N 1.710 123.009 121.223 0.126 0.000 2.333 123 L HA 0.509 4.849 4.340 0.001 0.000 0.280 123 L C -0.982 175.833 176.870 -0.091 0.000 1.004 123 L CA -0.597 54.263 54.840 0.034 0.000 0.820 123 L CB 1.928 44.130 42.059 0.239 0.000 1.247 123 L HN 0.807 nan 8.230 nan 0.000 0.416 124 D N 2.287 122.498 120.400 -0.316 0.000 2.375 124 D HA 0.644 5.285 4.640 0.001 0.000 0.247 124 D C -1.478 174.593 176.300 -0.381 0.000 1.061 124 D CA -0.083 53.799 54.000 -0.196 0.000 0.834 124 D CB 1.308 42.081 40.800 -0.045 0.000 1.247 124 D HN 0.128 nan 8.370 nan 0.000 0.489 125 F N 1.995 122.018 119.950 0.122 0.000 2.557 125 F HA 0.500 5.028 4.527 0.001 0.000 0.316 125 F C 0.081 175.942 175.800 0.102 0.000 1.141 125 F CA -0.626 57.457 58.000 0.138 0.000 0.922 125 F CB 2.044 41.117 39.000 0.120 0.000 1.194 125 F HN 0.321 nan 8.300 nan 0.000 0.443 126 S N 1.926 117.814 115.700 0.313 0.000 2.671 126 S HA 0.779 5.250 4.470 0.001 0.000 0.277 126 S C -2.120 172.653 174.600 0.288 0.000 1.165 126 S CA -0.826 57.508 58.200 0.223 0.000 0.822 126 S CB 2.458 65.795 63.200 0.228 0.000 1.150 126 S HN 0.597 nan 8.310 nan 0.000 0.479 127 Y N 0.367 120.715 120.300 0.080 0.000 2.457 127 Y HA 0.690 5.240 4.550 0.001 0.000 0.343 127 Y C -0.835 175.057 175.900 -0.013 0.000 0.994 127 Y CA -0.393 57.742 58.100 0.059 0.000 1.031 127 Y CB 1.873 40.358 38.460 0.043 0.000 1.246 127 Y HN 1.044 nan 8.280 nan 0.000 0.449 128 E N 4.095 123.953 120.200 -0.571 0.000 2.288 128 E HA 0.453 4.804 4.350 0.001 0.000 0.268 128 E C -1.926 174.298 176.600 -0.627 0.000 0.885 128 E CA -0.876 55.275 56.400 -0.416 0.000 0.767 128 E CB 2.122 31.669 29.700 -0.254 0.000 1.220 128 E HN 0.690 nan 8.360 nan 0.000 0.427 129 Q N 1.706 121.171 119.800 -0.559 0.000 2.305 129 Q HA 0.481 4.822 4.340 0.001 0.000 0.271 129 Q C -1.880 173.876 176.000 -0.407 0.000 1.046 129 Q CA -0.471 55.023 55.803 -0.515 0.000 0.798 129 Q CB 2.188 30.549 28.738 -0.629 0.000 1.286 129 Q HN 0.430 nan 8.270 nan 0.000 0.435 130 S N 2.334 117.903 115.700 -0.219 0.000 2.548 130 S HA 0.559 5.030 4.470 0.001 0.000 0.286 130 S C -0.378 174.222 174.600 0.001 0.000 1.098 130 S CA -0.704 57.463 58.200 -0.055 0.000 0.930 130 S CB 1.711 64.964 63.200 0.089 0.000 1.070 130 S HN 0.656 nan 8.310 nan 0.000 0.480 131 R N 0.991 121.550 120.500 0.098 0.000 2.076 131 R HA 0.508 4.849 4.340 0.001 0.000 0.203 131 R C -0.246 176.106 176.300 0.087 0.000 1.229 131 R CA 0.043 56.204 56.100 0.102 0.000 1.094 131 R CB -0.564 29.836 30.300 0.168 0.000 0.991 131 R HN 0.729 nan 8.270 nan 0.000 0.471 132 I N 1.882 122.520 120.570 0.113 0.000 7.505 132 I HA -0.386 3.784 4.170 0.001 0.000 0.126 132 I C 0.305 176.449 176.117 0.045 0.000 1.838 132 I CA 0.352 61.694 61.300 0.071 0.000 2.047 132 I CB -0.741 37.281 38.000 0.036 0.000 3.658 132 I HN 0.488 nan 8.210 nan 0.000 0.172 133 R N 1.771 122.307 120.500 0.060 0.000 4.031 133 R HA -0.287 4.054 4.340 0.001 0.000 0.308 133 R C 0.935 177.259 176.300 0.040 0.000 0.242 133 R CA 1.793 57.920 56.100 0.044 0.000 1.038 133 R CB -1.352 28.964 30.300 0.027 0.000 1.023 133 R HN 0.701 nan 8.270 nan 0.000 0.549 134 S N 0.067 115.781 115.700 0.023 0.000 2.666 134 S HA 0.217 4.688 4.470 0.001 0.000 0.239 134 S C -0.345 174.259 174.600 0.006 0.000 1.031 134 S CA 0.189 58.402 58.200 0.021 0.000 1.015 134 S CB 0.816 64.026 63.200 0.017 0.000 0.981 134 S HN 0.321 nan 8.310 nan 0.000 0.547 135 V N 2.819 122.727 119.914 -0.010 0.000 2.385 135 V HA 0.418 4.539 4.120 0.001 0.000 0.269 135 V C -1.296 174.774 176.094 -0.039 0.000 1.043 135 V CA -0.457 61.819 62.300 -0.039 0.000 0.906 135 V CB 0.661 32.441 31.823 -0.073 0.000 0.995 135 V HN 0.272 nan 8.190 nan 0.000 0.467 136 D N 5.621 125.999 120.400 -0.037 0.000 2.325 136 D HA 0.358 4.999 4.640 0.001 0.000 0.251 136 D C -0.349 175.885 176.300 -0.109 0.000 1.196 136 D CA 0.292 54.269 54.000 -0.038 0.000 0.866 136 D CB 1.515 42.317 40.800 0.003 0.000 1.101 136 D HN 0.406 nan 8.370 nan 0.000 0.476 137 V N 2.320 122.123 119.914 -0.185 0.000 2.370 137 V HA 0.709 4.830 4.120 0.001 0.000 0.283 137 V C 0.781 176.646 176.094 -0.382 0.000 1.023 137 V CA -0.741 61.353 62.300 -0.343 0.000 0.857 137 V CB 1.752 33.226 31.823 -0.582 0.000 0.985 137 V HN 0.583 nan 8.190 nan 0.000 0.443 138 G N 2.645 111.245 108.800 -0.334 0.000 2.470 138 G HA2 0.655 4.616 3.960 0.001 0.000 0.320 138 G HA3 0.655 4.616 3.960 0.001 0.000 0.320 138 G C -0.621 173.973 174.900 -0.509 0.000 1.245 138 G CA -0.373 44.494 45.100 -0.388 0.000 0.935 138 G HN 0.581 nan 8.290 nan 0.000 0.476 139 T N 3.066 117.150 114.554 -0.784 0.000 2.861 139 T HA 0.558 4.909 4.350 0.001 0.000 0.287 139 T C -0.541 173.891 174.700 -0.447 0.000 1.003 139 T CA -0.554 61.214 62.100 -0.553 0.000 0.977 139 T CB 1.300 69.876 68.868 -0.488 0.000 0.996 139 T HN 0.640 nan 8.240 nan 0.000 0.448 140 W N 3.322 124.504 121.300 -0.198 0.000 2.551 140 W HA 0.840 5.501 4.660 0.001 0.000 0.330 140 W C -1.944 174.582 176.519 0.011 0.000 1.063 140 W CA -1.338 56.025 57.345 0.029 0.000 1.222 140 W CB 0.358 29.931 29.460 0.187 0.000 1.349 140 W HN 0.441 nan 8.180 nan 0.000 0.536 141 I N 3.069 123.898 120.570 0.433 0.000 2.619 141 I HA 0.563 4.733 4.170 0.001 0.000 0.292 141 I C -0.533 175.847 176.117 0.439 0.000 1.100 141 I CA -0.867 60.595 61.300 0.270 0.000 1.043 141 I CB 2.193 40.263 38.000 0.116 0.000 1.239 141 I HN 0.620 nan 8.210 nan 0.000 0.420 142 A N 4.293 127.355 122.820 0.404 0.000 2.357 142 A HA 0.893 5.214 4.320 0.001 0.000 0.295 142 A C -0.405 177.234 177.584 0.092 0.000 1.121 142 A CA -0.398 51.796 52.037 0.263 0.000 0.742 142 A CB 1.180 20.490 19.000 0.516 0.000 1.181 142 A HN 0.827 nan 8.150 nan 0.000 0.454 143 G N 0.136 108.879 108.800 -0.096 0.000 2.730 143 G HA2 0.835 4.796 3.960 0.001 0.000 0.289 143 G HA3 0.835 4.796 3.960 0.001 0.000 0.289 143 G C -0.739 174.106 174.900 -0.091 0.000 1.341 143 G CA -0.104 44.975 45.100 -0.035 0.000 0.932 143 G HN 1.863 nan 8.290 nan 0.000 0.481 144 V N -2.683 117.220 119.914 -0.018 0.000 3.114 144 V HA 1.069 5.190 4.120 0.001 0.000 0.308 144 V C 0.204 176.319 176.094 0.036 0.000 1.168 144 V CA 0.027 62.330 62.300 0.006 0.000 1.015 144 V CB 1.340 33.182 31.823 0.032 0.000 1.050 144 V HN 1.968 nan 8.190 nan 0.000 0.433 145 G N 0.442 109.285 108.800 0.072 0.000 2.428 145 G HA2 0.528 4.489 3.960 0.001 0.000 0.305 145 G HA3 0.528 4.489 3.960 0.001 0.000 0.305 145 G C -2.546 172.483 174.900 0.215 0.000 1.260 145 G CA -0.454 44.719 45.100 0.122 0.000 0.853 145 G HN 1.381 nan 8.290 nan 0.000 0.480 146 Y N 0.754 121.109 120.300 0.092 0.000 2.446 146 Y HA 0.785 5.336 4.550 0.001 0.000 0.345 146 Y C 0.047 176.057 175.900 0.183 0.000 0.984 146 Y CA -1.237 56.951 58.100 0.146 0.000 1.058 146 Y CB 1.925 40.486 38.460 0.168 0.000 1.220 146 Y HN 0.599 nan 8.280 nan 0.000 0.455 147 R N 6.769 127.129 120.500 -0.234 0.000 2.343 147 R HA 0.537 4.878 4.340 0.001 0.000 0.320 147 R C -1.712 174.256 176.300 -0.553 0.000 0.956 147 R CA -0.381 55.508 56.100 -0.351 0.000 0.836 147 R CB 0.463 30.633 30.300 -0.217 0.000 1.151 147 R HN 0.627 nan 8.270 nan 0.000 0.450 148 F N 0.000 119.661 119.950 -0.481 0.000 2.286 148 F HA 0.000 4.528 4.527 0.001 0.000 0.279 148 F CA 0.000 57.763 58.000 -0.395 0.000 1.383 148 F CB 0.000 38.791 39.000 -0.348 0.000 1.145 148 F HN 0.000 nan 8.300 nan 0.000 0.574