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 3pu2_1_A DATA FIRST_RESID 16 DATA SEQUENCE EIQIGPGSAT RLEFRRHFAA TPEQLWAALT SPALLPAWLF ARGWPXTECV DATA SEQUENCE FEPHKGGLIR QVWTGPEGRT RGLTGRVILA EPPHRLIHSE LYDXXXTGGE DATA SEQUENCE TLVTLQLLPV EGGTELAXAV DYATPEARDA VAASAXATEX EEAYRHLDVX DATA SEQUENCE LAAL 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.584 176.600 -0.027 0.000 1.382 16 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 16 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 17 I N 2.640 123.217 120.570 0.012 0.000 2.505 17 I HA 0.063 4.233 4.170 0.000 0.000 0.287 17 I C -0.823 175.355 176.117 0.101 0.000 1.104 17 I CA 0.413 61.759 61.300 0.077 0.000 1.387 17 I CB 0.141 38.235 38.000 0.157 0.000 1.404 17 I HN 0.404 nan 8.210 nan 0.000 0.528 18 Q N 7.602 127.465 119.800 0.104 0.000 2.290 18 Q HA 0.447 4.787 4.340 0.000 0.000 0.259 18 Q C -0.719 175.347 176.000 0.110 0.000 0.941 18 Q CA -0.843 55.011 55.803 0.084 0.000 0.912 18 Q CB 2.397 31.160 28.738 0.042 0.000 1.244 18 Q HN 0.535 nan 8.270 nan 0.000 0.441 19 I N 2.040 122.652 120.570 0.070 0.000 2.529 19 I HA 0.249 4.419 4.170 0.000 0.000 0.284 19 I C 0.942 177.007 176.117 -0.086 0.000 1.082 19 I CA 0.250 61.532 61.300 -0.031 0.000 1.406 19 I CB 0.415 38.403 38.000 -0.019 0.000 1.405 19 I HN 0.681 nan 8.210 nan 0.000 0.548 20 G N 6.524 115.217 108.800 -0.178 0.000 2.531 20 G HA2 0.560 4.520 3.960 0.000 0.000 0.313 20 G HA3 0.560 4.520 3.960 0.000 0.000 0.313 20 G C -1.403 173.429 174.900 -0.114 0.000 1.238 20 G CA -0.679 44.351 45.100 -0.116 0.000 0.994 20 G HN 0.485 nan 8.290 nan 0.000 0.493 21 P HA 0.050 nan 4.420 nan 0.000 0.215 21 P C 1.466 178.729 177.300 -0.062 0.000 1.157 21 P CA 1.521 64.587 63.100 -0.058 0.000 0.856 21 P CB -0.031 31.648 31.700 -0.036 0.000 0.786 22 G N 0.558 109.323 108.800 -0.058 0.000 2.561 22 G HA2 -0.172 3.788 3.960 0.000 0.000 0.289 22 G HA3 -0.172 3.788 3.960 0.000 0.000 0.289 22 G C 0.052 174.941 174.900 -0.018 0.000 1.169 22 G CA 1.284 46.358 45.100 -0.044 0.000 0.980 22 G HN 0.930 nan 8.290 nan 0.000 0.550 23 S N -2.986 112.711 115.700 -0.006 0.000 2.654 23 S HA 0.764 5.234 4.470 0.000 0.000 0.267 23 S C 1.053 175.661 174.600 0.013 0.000 1.151 23 S CA 0.749 58.952 58.200 0.004 0.000 0.873 23 S CB 0.712 63.919 63.200 0.012 0.000 1.181 23 S HN 2.406 nan 8.310 nan 0.000 0.489 24 A N 0.714 123.543 122.820 0.015 0.000 2.125 24 A HA 0.206 4.526 4.320 0.000 0.000 0.219 24 A C 1.646 179.251 177.584 0.035 0.000 1.156 24 A CA 2.097 54.142 52.037 0.015 0.000 0.671 24 A CB -1.156 17.851 19.000 0.011 0.000 0.794 24 A HN 1.815 nan 8.150 nan 0.000 0.459 25 T N -4.496 110.099 114.554 0.068 0.000 3.399 25 T HA 0.417 4.767 4.350 0.000 0.000 0.305 25 T C -0.009 174.817 174.700 0.210 0.000 0.983 25 T CA -0.413 61.768 62.100 0.136 0.000 0.967 25 T CB -0.131 68.805 68.868 0.114 0.000 1.186 25 T HN 0.342 nan 8.240 nan 0.000 0.504 26 R N 0.844 121.437 120.500 0.154 0.000 2.574 26 R HA 0.714 5.054 4.340 0.000 0.000 0.288 26 R C -1.820 174.544 176.300 0.108 0.000 1.004 26 R CA -0.828 55.354 56.100 0.136 0.000 0.895 26 R CB 1.503 31.836 30.300 0.054 0.000 1.191 26 R HN 0.286 nan 8.270 nan 0.000 0.444 27 L N 3.290 124.598 121.223 0.142 0.000 2.346 27 L HA 0.513 4.853 4.340 0.000 0.000 0.276 27 L C -0.508 176.262 176.870 -0.166 0.000 1.006 27 L CA -0.650 54.183 54.840 -0.011 0.000 0.817 27 L CB 2.223 44.387 42.059 0.175 0.000 1.272 27 L HN 0.643 nan 8.230 nan 0.000 0.421 28 E N 2.510 122.446 120.200 -0.440 0.000 2.256 28 E HA 0.693 5.043 4.350 0.000 0.000 0.267 28 E C -1.653 174.527 176.600 -0.700 0.000 0.892 28 E CA -0.543 55.647 56.400 -0.349 0.000 0.775 28 E CB 2.532 32.138 29.700 -0.156 0.000 1.207 28 E HN 0.212 nan 8.360 nan 0.000 0.420 29 F N 0.315 120.320 119.950 0.092 0.000 2.631 29 F HA 0.556 5.083 4.527 0.000 0.000 0.308 29 F C -0.277 175.577 175.800 0.090 0.000 1.097 29 F CA -0.924 57.139 58.000 0.104 0.000 0.952 29 F CB 1.953 41.049 39.000 0.160 0.000 1.307 29 F HN 0.118 nan 8.300 nan 0.000 0.450 30 R N 1.207 121.857 120.500 0.250 0.000 2.651 30 R HA 0.784 5.124 4.340 0.000 0.000 0.278 30 R C -1.538 174.801 176.300 0.066 0.000 1.010 30 R CA -1.255 54.926 56.100 0.134 0.000 0.896 30 R CB 3.248 33.597 30.300 0.082 0.000 1.211 30 R HN 0.681 nan 8.270 nan 0.000 0.456 31 R N 0.942 121.424 120.500 -0.029 0.000 2.566 31 R HA 0.238 4.578 4.340 0.000 0.000 0.271 31 R C -1.751 174.376 176.300 -0.289 0.000 1.071 31 R CA -0.738 55.230 56.100 -0.220 0.000 0.915 31 R CB 1.066 31.087 30.300 -0.465 0.000 1.228 31 R HN 0.699 nan 8.270 nan 0.000 0.449 32 H N 2.640 121.465 119.070 -0.409 0.000 2.511 32 H HA 0.577 5.133 4.556 0.000 0.000 0.346 32 H C -1.277 173.700 175.328 -0.585 0.000 1.128 32 H CA 0.189 56.047 56.048 -0.316 0.000 1.342 32 H CB 0.556 30.205 29.762 -0.187 0.000 1.470 32 H HN 0.415 nan 8.280 nan 0.000 0.546 33 F N 1.671 121.183 119.950 -0.731 0.000 2.574 33 F HA 0.431 4.958 4.527 0.000 0.000 0.313 33 F C -0.317 175.146 175.800 -0.561 0.000 1.130 33 F CA -0.862 56.844 58.000 -0.491 0.000 0.936 33 F CB 1.846 40.636 39.000 -0.350 0.000 1.219 33 F HN 0.731 nan 8.300 nan 0.000 0.445 34 A N 3.009 125.759 122.820 -0.118 0.000 2.990 34 A HA 0.756 5.076 4.320 0.000 0.000 0.282 34 A C -0.150 177.419 177.584 -0.026 0.000 1.688 34 A CA 0.505 52.505 52.037 -0.063 0.000 1.391 34 A CB -0.880 18.128 19.000 0.014 0.000 1.112 34 A HN 1.117 nan 8.150 nan 0.000 0.588 35 A N 0.872 123.667 122.820 -0.043 0.000 2.583 35 A HA 0.662 4.982 4.320 0.000 0.000 0.292 35 A C -0.053 177.518 177.584 -0.022 0.000 1.045 35 A CA -0.029 51.990 52.037 -0.030 0.000 0.672 35 A CB -0.128 18.841 19.000 -0.052 0.000 1.283 35 A HN 1.406 nan 8.150 nan 0.000 0.419 36 T N 0.486 115.035 114.554 -0.008 0.000 2.919 36 T HA 0.458 4.808 4.350 0.000 0.000 0.302 36 T C -1.097 173.608 174.700 0.009 0.000 1.031 36 T CA -0.605 61.499 62.100 0.006 0.000 1.127 36 T CB 0.839 69.713 68.868 0.009 0.000 0.952 36 T HN 0.422 nan 8.240 nan 0.000 0.540 37 P HA -0.171 nan 4.420 nan 0.000 0.218 37 P C 0.870 178.210 177.300 0.067 0.000 1.146 37 P CA 1.234 64.365 63.100 0.051 0.000 0.820 37 P CB 0.197 31.939 31.700 0.071 0.000 0.778 38 E N -0.058 120.163 120.200 0.035 0.000 2.150 38 E HA -0.139 4.211 4.350 0.000 0.000 0.193 38 E C 2.324 178.968 176.600 0.073 0.000 0.985 38 E CA 1.144 57.566 56.400 0.037 0.000 0.814 38 E CB -0.631 29.072 29.700 0.005 0.000 0.752 38 E HN 0.477 nan 8.360 nan 0.000 0.466 39 Q N -0.545 119.274 119.800 0.033 0.000 2.163 39 Q HA 0.026 4.366 4.340 0.000 0.000 0.198 39 Q C 1.922 177.904 176.000 -0.030 0.000 0.954 39 Q CA 0.390 56.196 55.803 0.005 0.000 0.851 39 Q CB -0.010 28.714 28.738 -0.022 0.000 0.928 39 Q HN 0.166 nan 8.270 nan 0.000 0.459 40 L N 0.650 121.843 121.223 -0.050 0.000 2.093 40 L HA -0.131 4.209 4.340 0.000 0.000 0.208 40 L C 1.849 178.676 176.870 -0.071 0.000 1.085 40 L CA 1.604 56.350 54.840 -0.155 0.000 0.755 40 L CB -0.635 41.317 42.059 -0.177 0.000 0.904 40 L HN 0.456 nan 8.230 nan 0.000 0.435 41 W N 0.265 121.497 121.300 -0.113 0.000 2.363 41 W HA -0.192 4.468 4.660 0.000 0.000 0.296 41 W C 2.066 178.547 176.519 -0.064 0.000 1.212 41 W CA 1.829 59.132 57.345 -0.071 0.000 1.260 41 W CB -0.228 29.202 29.460 -0.050 0.000 1.131 41 W HN 0.330 nan 8.180 nan 0.000 0.530 42 A N 0.743 123.639 122.820 0.127 0.000 2.015 42 A HA 0.024 4.344 4.320 0.000 0.000 0.219 42 A C 2.165 179.713 177.584 -0.060 0.000 1.163 42 A CA 2.147 54.213 52.037 0.047 0.000 0.646 42 A CB -1.037 18.008 19.000 0.075 0.000 0.806 42 A HN 0.266 nan 8.150 nan 0.000 0.448 43 A N -0.415 122.348 122.820 -0.095 0.000 1.898 43 A HA 0.141 4.461 4.320 0.000 0.000 0.214 43 A C 2.005 179.591 177.584 0.003 0.000 1.183 43 A CA 1.166 53.154 52.037 -0.083 0.000 0.622 43 A CB -0.440 18.385 19.000 -0.292 0.000 0.824 43 A HN 0.425 nan 8.150 nan 0.000 0.444 44 L N -0.221 120.907 121.223 -0.159 0.000 2.395 44 L HA -0.031 4.309 4.340 0.000 0.000 0.218 44 L C 2.214 178.755 176.870 -0.548 0.000 1.130 44 L CA 1.531 56.270 54.840 -0.170 0.000 0.826 44 L CB -0.019 41.907 42.059 -0.222 0.000 0.941 44 L HN 0.637 nan 8.230 nan 0.000 0.451 45 T N -6.340 107.831 114.554 -0.638 0.000 3.058 45 T HA 0.112 4.462 4.350 0.000 0.000 0.278 45 T C 0.595 175.011 174.700 -0.473 0.000 0.974 45 T CA -0.250 61.341 62.100 -0.848 0.000 0.893 45 T CB 0.350 68.790 68.868 -0.713 0.000 1.138 45 T HN -0.007 nan 8.240 nan 0.000 0.529 46 S N 2.131 117.658 115.700 -0.288 0.000 2.499 46 S HA 0.471 4.942 4.470 0.000 0.000 0.279 46 S C -1.956 172.571 174.600 -0.122 0.000 1.219 46 S CA -1.525 56.601 58.200 -0.123 0.000 1.062 46 S CB 1.407 64.580 63.200 -0.044 0.000 0.978 46 S HN 0.026 nan 8.310 nan 0.000 0.489 47 P HA 0.093 nan 4.420 nan 0.000 0.226 47 P C 0.700 177.966 177.300 -0.057 0.000 1.153 47 P CA 0.599 63.663 63.100 -0.062 0.000 0.777 47 P CB 0.168 31.855 31.700 -0.022 0.000 0.794 48 A N -1.766 121.034 122.820 -0.032 0.000 2.132 48 A HA 0.062 4.382 4.320 0.000 0.000 0.213 48 A C 1.696 179.281 177.584 0.003 0.000 1.154 48 A CA 0.928 52.954 52.037 -0.018 0.000 0.753 48 A CB -0.776 18.221 19.000 -0.005 0.000 0.826 48 A HN 0.079 nan 8.150 nan 0.000 0.469 49 L N -1.167 120.068 121.223 0.019 0.000 2.425 49 L HA 0.279 4.619 4.340 0.000 0.000 0.215 49 L C 2.068 179.037 176.870 0.165 0.000 1.065 49 L CA 0.739 55.638 54.840 0.099 0.000 0.842 49 L CB -0.514 41.607 42.059 0.103 0.000 1.033 49 L HN 0.272 nan 8.230 nan 0.000 0.474 50 L N 0.225 121.459 121.223 0.019 0.000 2.079 50 L HA -0.188 4.152 4.340 0.000 0.000 0.210 50 L C -0.378 176.310 176.870 -0.304 0.000 1.081 50 L CA 1.529 56.248 54.840 -0.202 0.000 0.752 50 L CB -1.348 40.534 42.059 -0.296 0.000 0.896 50 L HN 0.233 nan 8.230 nan 0.000 0.433 51 P HA -0.129 nan 4.420 nan 0.000 0.220 51 P C 1.083 178.381 177.300 -0.004 0.000 1.148 51 P CA 1.343 64.387 63.100 -0.094 0.000 0.803 51 P CB 0.014 31.649 31.700 -0.109 0.000 0.782 52 A N -1.463 121.408 122.820 0.084 0.000 2.235 52 A HA -0.040 4.280 4.320 0.000 0.000 0.208 52 A C 1.328 179.204 177.584 0.486 0.000 1.172 52 A CA 0.622 52.779 52.037 0.201 0.000 0.786 52 A CB -1.240 17.873 19.000 0.188 0.000 0.804 52 A HN 0.459 nan 8.150 nan 0.000 0.479 53 W N -3.980 117.544 121.300 0.372 0.000 3.641 53 W HA 0.240 4.900 4.660 0.000 0.000 0.167 53 W C -0.364 176.319 176.519 0.273 0.000 0.978 53 W CA -0.188 57.362 57.345 0.342 0.000 1.440 53 W CB -0.433 29.153 29.460 0.209 0.000 0.602 53 W HN 0.081 nan 8.180 nan 0.000 0.907 54 L N 4.519 125.299 121.223 -0.738 0.000 2.384 54 L HA 0.338 4.678 4.340 0.000 0.000 0.258 54 L C -0.862 176.059 176.870 0.085 0.000 1.266 54 L CA -0.143 54.272 54.840 -0.710 0.000 1.162 54 L CB -1.483 39.817 42.059 -1.266 0.000 1.375 54 L HN 0.057 nan 8.230 nan 0.000 0.420 55 F N 1.414 121.396 119.950 0.052 0.000 2.693 55 F HA 0.891 5.418 4.527 0.000 0.000 0.309 55 F C -0.585 175.268 175.800 0.089 0.000 1.129 55 F CA -0.841 57.230 58.000 0.120 0.000 0.948 55 F CB 0.343 39.469 39.000 0.210 0.000 1.315 55 F HN 0.156 nan 8.300 nan 0.000 0.447 56 A N 1.449 124.343 122.820 0.123 0.000 2.261 56 A HA 0.718 5.038 4.320 0.000 0.000 0.323 56 A C -0.370 177.424 177.584 0.350 0.000 1.107 56 A CA -1.223 50.847 52.037 0.054 0.000 0.883 56 A CB 0.837 19.767 19.000 -0.117 0.000 1.251 56 A HN 0.954 nan 8.150 nan 0.000 0.502 57 R N -0.133 120.520 120.500 0.254 0.000 2.483 57 R HA 0.306 4.646 4.340 0.000 0.000 0.329 57 R C 1.121 177.644 176.300 0.373 0.000 0.961 57 R CA 1.582 57.863 56.100 0.301 0.000 1.041 57 R CB -0.571 29.840 30.300 0.185 0.000 0.930 57 R HN 1.718 nan 8.270 nan 0.000 0.413 58 G N 3.593 112.573 108.800 0.299 0.000 2.143 58 G HA2 -0.242 3.718 3.960 0.000 0.000 0.249 58 G HA3 -0.242 3.718 3.960 0.000 0.000 0.249 58 G C -0.700 174.173 174.900 -0.044 0.000 0.981 58 G CA 0.174 45.345 45.100 0.119 0.000 0.665 58 G HN 0.692 nan 8.290 nan 0.000 0.528 59 W N 1.610 123.000 121.300 0.151 0.000 2.036 59 W HA 0.462 5.122 4.660 0.000 0.000 0.294 59 W C -1.742 174.942 176.519 0.275 0.000 0.948 59 W CA -1.936 55.513 57.345 0.172 0.000 1.774 59 W CB 0.961 30.490 29.460 0.114 0.000 1.950 59 W HN 0.058 nan 8.180 nan 0.000 0.384 63 E N -0.217 119.845 120.200 -0.230 0.000 2.275 63 E HA 0.588 4.938 4.350 0.000 0.000 0.270 63 E C -1.951 174.493 176.600 -0.261 0.000 0.882 63 E CA -0.849 55.430 56.400 -0.202 0.000 0.758 63 E CB 2.435 32.035 29.700 -0.167 0.000 1.195 63 E HN 0.357 nan 8.360 nan 0.000 0.419 64 C N 5.336 124.522 119.300 -0.190 0.000 2.781 64 C HA 0.465 4.925 4.460 0.000 0.000 0.348 64 C C -1.360 173.571 174.990 -0.098 0.000 1.051 64 C CA -0.285 58.626 59.018 -0.179 0.000 1.347 64 C CB 0.006 27.632 27.740 -0.189 0.000 1.846 64 C HN 0.483 nan 8.230 nan 0.000 0.473 65 V N 6.076 125.940 119.914 -0.083 0.000 2.384 65 V HA 0.623 4.743 4.120 0.000 0.000 0.287 65 V C -0.541 175.553 176.094 -0.000 0.000 1.020 65 V CA -0.287 61.983 62.300 -0.050 0.000 0.850 65 V CB 1.448 33.222 31.823 -0.083 0.000 0.987 65 V HN 0.732 nan 8.190 nan 0.000 0.436 66 F N 3.305 123.158 119.950 -0.162 0.000 2.588 66 F HA 0.525 5.052 4.527 0.000 0.000 0.318 66 F C -0.225 175.464 175.800 -0.184 0.000 1.155 66 F CA -0.315 57.569 58.000 -0.193 0.000 0.967 66 F CB 2.066 40.947 39.000 -0.199 0.000 1.236 66 F HN 0.518 nan 8.300 nan 0.000 0.455 67 E N 7.098 127.109 120.200 -0.315 0.000 2.267 67 E HA 0.247 4.597 4.350 0.000 0.000 0.248 67 E C -2.505 173.783 176.600 -0.519 0.000 0.899 67 E CA -1.900 54.275 56.400 -0.375 0.000 0.764 67 E CB 1.609 31.020 29.700 -0.482 0.000 1.227 67 E HN 0.232 nan 8.360 nan 0.000 0.421 68 P HA 0.030 nan 4.420 nan 0.000 0.218 68 P C -1.315 176.053 177.300 0.113 0.000 1.793 68 P CA -0.030 63.077 63.100 0.010 0.000 0.941 68 P CB -0.429 31.418 31.700 0.244 0.000 1.919 69 H N -2.120 117.002 119.070 0.087 0.000 2.996 69 H HA 0.435 4.991 4.556 0.000 0.000 0.368 69 H C -0.358 174.992 175.328 0.037 0.000 1.185 69 H CA -1.479 54.617 56.048 0.080 0.000 1.160 69 H CB 0.735 30.535 29.762 0.063 0.000 1.820 69 H HN -0.196 nan 8.280 nan 0.000 0.547 70 K N 0.820 121.365 120.400 0.241 0.000 2.578 70 K HA 0.113 4.433 4.320 0.000 0.000 0.279 70 K C 1.032 177.745 176.600 0.189 0.000 0.983 70 K CA 1.951 58.332 56.287 0.156 0.000 1.078 70 K CB -0.401 32.160 32.500 0.101 0.000 0.852 70 K HN 1.157 nan 8.250 nan 0.000 0.490 71 G N 2.317 111.174 108.800 0.096 0.000 2.205 71 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 71 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 71 G C 0.467 175.395 174.900 0.048 0.000 0.980 71 G CA 0.138 45.280 45.100 0.070 0.000 0.632 71 G HN 1.010 nan 8.290 nan 0.000 0.533 72 G N -0.435 108.365 108.800 -0.001 0.000 2.559 72 G HA2 0.501 4.461 3.960 0.000 0.000 0.235 72 G HA3 0.501 4.461 3.960 0.000 0.000 0.235 72 G C 0.054 174.824 174.900 -0.217 0.000 1.266 72 G CA 0.400 45.374 45.100 -0.209 0.000 0.847 72 G HN 1.108 nan 8.290 nan 0.000 0.583 73 L N 1.357 122.447 121.223 -0.222 0.000 2.325 73 L HA 0.704 5.044 4.340 0.000 0.000 0.279 73 L C -0.288 176.386 176.870 -0.326 0.000 1.054 73 L CA -0.766 53.949 54.840 -0.210 0.000 0.804 73 L CB 1.293 43.276 42.059 -0.128 0.000 1.200 73 L HN 0.422 nan 8.230 nan 0.000 0.436 74 I N 4.606 124.984 120.570 -0.321 0.000 2.447 74 I HA 0.486 4.656 4.170 0.000 0.000 0.287 74 I C -0.906 175.078 176.117 -0.222 0.000 1.023 74 I CA -0.740 60.333 61.300 -0.379 0.000 1.083 74 I CB 1.661 39.340 38.000 -0.535 0.000 1.245 74 I HN 0.557 nan 8.210 nan 0.000 0.434 75 R N 5.746 126.140 120.500 -0.177 0.000 2.510 75 R HA 0.500 4.840 4.340 0.000 0.000 0.294 75 R C -1.747 174.430 176.300 -0.204 0.000 1.056 75 R CA -0.532 55.472 56.100 -0.160 0.000 0.918 75 R CB 1.394 31.618 30.300 -0.128 0.000 1.187 75 R HN 0.570 nan 8.270 nan 0.000 0.437 76 Q N 2.555 122.189 119.800 -0.277 0.000 2.347 76 Q HA 0.682 5.022 4.340 0.000 0.000 0.271 76 Q C -1.194 174.445 176.000 -0.602 0.000 1.064 76 Q CA -1.282 54.205 55.803 -0.526 0.000 0.800 76 Q CB 3.240 31.566 28.738 -0.687 0.000 1.304 76 Q HN 0.333 nan 8.270 nan 0.000 0.438 77 V N 1.655 121.155 119.914 -0.691 0.000 2.623 77 V HA 0.471 4.591 4.120 0.000 0.000 0.304 77 V C -1.094 174.760 176.094 -0.400 0.000 1.054 77 V CA -0.837 61.234 62.300 -0.382 0.000 0.882 77 V CB 1.657 33.392 31.823 -0.147 0.000 1.002 77 V HN 0.690 nan 8.190 nan 0.000 0.424 78 W N 1.830 123.214 121.300 0.140 0.000 2.573 78 W HA 0.602 5.262 4.660 0.000 0.000 0.326 78 W C -0.263 176.422 176.519 0.277 0.000 1.049 78 W CA -0.559 56.919 57.345 0.221 0.000 1.220 78 W CB 2.365 32.020 29.460 0.325 0.000 1.373 78 W HN 0.378 nan 8.180 nan 0.000 0.507 79 T N 1.838 116.591 114.554 0.332 0.000 2.786 79 T HA 0.481 4.831 4.350 0.000 0.000 0.283 79 T C 0.499 175.055 174.700 -0.239 0.000 0.992 79 T CA -0.373 61.774 62.100 0.079 0.000 0.954 79 T CB 1.889 70.747 68.868 -0.017 0.000 0.934 79 T HN 0.505 nan 8.240 nan 0.000 0.440 80 G N 3.166 111.451 108.800 -0.857 0.000 2.532 80 G HA2 0.653 4.613 3.960 0.000 0.000 0.291 80 G HA3 0.653 4.613 3.960 0.000 0.000 0.291 80 G C -2.725 171.698 174.900 -0.794 0.000 1.349 80 G CA -1.653 42.449 45.100 -1.664 0.000 1.038 80 G HN 0.420 nan 8.290 nan 0.000 0.518 81 P HA 0.228 nan 4.420 nan 0.000 0.272 81 P C -0.040 177.112 177.300 -0.247 0.000 1.230 81 P CA 0.009 62.919 63.100 -0.318 0.000 0.788 81 P CB 0.762 32.333 31.700 -0.216 0.000 0.949 82 E N 0.358 120.467 120.200 -0.151 0.000 4.071 82 E HA -0.279 4.071 4.350 0.000 0.000 0.355 82 E C 1.036 177.582 176.600 -0.089 0.000 0.653 82 E CA 1.022 57.364 56.400 -0.097 0.000 1.298 82 E CB -1.905 27.753 29.700 -0.069 0.000 1.712 82 E HN 0.880 nan 8.360 nan 0.000 0.416 83 G N 1.196 109.918 108.800 -0.129 0.000 2.258 83 G HA2 -0.377 3.583 3.960 0.000 0.000 0.233 83 G HA3 -0.377 3.583 3.960 0.000 0.000 0.233 83 G C 0.344 175.211 174.900 -0.055 0.000 1.006 83 G CA 0.413 45.460 45.100 -0.088 0.000 0.620 83 G HN 0.386 nan 8.290 nan 0.000 0.511 84 R N 1.233 121.711 120.500 -0.037 0.000 2.698 84 R HA 0.438 4.778 4.340 0.000 0.000 0.266 84 R C 0.386 176.775 176.300 0.147 0.000 1.026 84 R CA 0.852 56.995 56.100 0.071 0.000 1.102 84 R CB -0.098 30.291 30.300 0.148 0.000 0.978 84 R HN 0.564 nan 8.270 nan 0.000 0.436 85 T N -0.764 113.925 114.554 0.224 0.000 2.949 85 T HA 0.567 4.917 4.350 0.000 0.000 0.287 85 T C -0.430 174.502 174.700 0.386 0.000 1.034 85 T CA -1.190 61.097 62.100 0.312 0.000 1.018 85 T CB 1.852 70.831 68.868 0.184 0.000 1.135 85 T HN 0.829 nan 8.240 nan 0.000 0.532 86 R N 0.028 120.786 120.500 0.430 0.000 2.515 86 R HA 0.621 4.961 4.340 0.000 0.000 0.278 86 R C -0.851 175.738 176.300 0.482 0.000 1.107 86 R CA -0.502 55.827 56.100 0.380 0.000 0.945 86 R CB 1.338 31.794 30.300 0.260 0.000 1.219 86 R HN 1.135 nan 8.270 nan 0.000 0.434 87 G N 2.658 111.677 108.800 0.366 0.000 2.708 87 G HA2 0.681 4.641 3.960 0.000 0.000 0.289 87 G HA3 0.681 4.641 3.960 0.000 0.000 0.289 87 G C -1.734 173.272 174.900 0.178 0.000 1.416 87 G CA -0.746 44.519 45.100 0.274 0.000 0.829 87 G HN 0.620 nan 8.290 nan 0.000 0.480 88 L N -2.591 118.629 121.223 -0.006 0.000 2.465 88 L HA 0.960 5.300 4.340 0.000 0.000 0.257 88 L C -0.421 176.369 176.870 -0.134 0.000 0.988 88 L CA -0.760 53.984 54.840 -0.159 0.000 0.827 88 L CB 1.686 43.430 42.059 -0.526 0.000 1.397 88 L HN 0.557 nan 8.230 nan 0.000 0.410 89 T N -0.156 114.332 114.554 -0.111 0.000 2.906 89 T HA 0.992 5.342 4.350 0.000 0.000 0.295 89 T C -0.233 174.415 174.700 -0.087 0.000 1.075 89 T CA -0.317 61.724 62.100 -0.097 0.000 1.005 89 T CB 1.825 70.656 68.868 -0.060 0.000 1.136 89 T HN 1.235 nan 8.240 nan 0.000 0.498 90 G N 0.362 109.101 108.800 -0.102 0.000 2.495 90 G HA2 0.631 4.591 3.960 0.000 0.000 0.294 90 G HA3 0.631 4.591 3.960 0.000 0.000 0.294 90 G C -2.143 172.693 174.900 -0.107 0.000 1.397 90 G CA -0.847 44.214 45.100 -0.064 0.000 0.790 90 G HN 0.595 nan 8.290 nan 0.000 0.486 91 R N -0.696 119.767 120.500 -0.061 0.000 2.628 91 R HA 0.644 4.984 4.340 0.000 0.000 0.288 91 R C -0.628 175.638 176.300 -0.057 0.000 0.980 91 R CA -0.619 55.432 56.100 -0.082 0.000 0.891 91 R CB 1.943 32.220 30.300 -0.037 0.000 1.188 91 R HN 0.471 nan 8.270 nan 0.000 0.450 92 V N 6.388 126.230 119.914 -0.120 0.000 2.470 92 V HA 0.071 4.191 4.120 0.000 0.000 0.276 92 V C 1.161 177.262 176.094 0.010 0.000 1.040 92 V CA -0.105 62.158 62.300 -0.062 0.000 1.008 92 V CB 0.911 32.646 31.823 -0.146 0.000 0.990 92 V HN 0.685 nan 8.190 nan 0.000 0.477 93 I N 5.268 125.866 120.570 0.047 0.000 2.585 93 I HA 0.165 4.335 4.170 0.000 0.000 0.254 93 I C 0.274 176.428 176.117 0.062 0.000 1.129 93 I CA 1.253 62.581 61.300 0.046 0.000 1.455 93 I CB -0.323 37.700 38.000 0.038 0.000 1.111 93 I HN 0.614 nan 8.210 nan 0.000 0.433 94 L N -1.566 119.709 121.223 0.086 0.000 2.653 94 L HA 0.843 5.183 4.340 0.000 0.000 0.257 94 L C -1.523 175.442 176.870 0.157 0.000 0.969 94 L CA -1.224 53.680 54.840 0.106 0.000 0.869 94 L CB 1.801 43.913 42.059 0.089 0.000 1.439 94 L HN -0.074 nan 8.230 nan 0.000 0.414 95 A N 1.837 124.762 122.820 0.176 0.000 2.476 95 A HA 0.757 5.077 4.320 0.000 0.000 0.280 95 A C -0.919 176.754 177.584 0.148 0.000 1.081 95 A CA -0.317 51.881 52.037 0.268 0.000 0.753 95 A CB 0.893 20.104 19.000 0.352 0.000 1.248 95 A HN 0.779 nan 8.150 nan 0.000 0.424 96 E N 3.903 124.147 120.200 0.072 0.000 2.561 96 E HA 0.241 4.591 4.350 0.000 0.000 0.225 96 E C -2.585 173.673 176.600 -0.571 0.000 1.035 96 E CA -1.901 54.423 56.400 -0.126 0.000 0.904 96 E CB 1.119 30.832 29.700 0.022 0.000 1.291 96 E HN 0.488 nan 8.360 nan 0.000 0.444 97 P HA -0.024 nan 4.420 nan 0.000 0.264 97 P C -2.115 174.514 177.300 -1.119 0.000 1.193 97 P CA -0.780 61.390 63.100 -1.551 0.000 0.763 97 P CB 0.657 31.574 31.700 -1.306 0.000 0.810 98 P HA 0.105 nan 4.420 nan 0.000 0.280 98 P C 0.619 177.671 177.300 -0.414 0.000 1.431 98 P CA 0.347 62.816 63.100 -1.051 0.000 1.058 98 P CB 0.093 31.460 31.700 -0.553 0.000 1.521 99 H N -0.941 118.056 119.070 -0.123 0.000 2.562 99 H HA 0.352 4.908 4.556 0.000 0.000 0.267 99 H C 0.633 176.058 175.328 0.161 0.000 0.959 99 H CA -0.021 56.060 56.048 0.056 0.000 1.204 99 H CB 0.826 30.596 29.762 0.013 0.000 1.430 99 H HN 0.077 nan 8.280 nan 0.000 0.545 100 R N 0.391 121.057 120.500 0.276 0.000 2.604 100 R HA 0.494 4.834 4.340 0.000 0.000 0.270 100 R C -2.219 174.342 176.300 0.435 0.000 1.052 100 R CA -0.793 55.502 56.100 0.324 0.000 0.902 100 R CB 2.408 32.847 30.300 0.232 0.000 1.233 100 R HN 0.138 nan 8.270 nan 0.000 0.455 101 L N 4.534 125.972 121.223 0.359 0.000 2.513 101 L HA 0.625 4.965 4.340 0.000 0.000 0.261 101 L C -1.870 175.122 176.870 0.203 0.000 0.945 101 L CA -0.340 54.694 54.840 0.323 0.000 0.848 101 L CB 2.134 44.355 42.059 0.270 0.000 1.334 101 L HN 0.628 nan 8.230 nan 0.000 0.407 102 I N 4.949 125.618 120.570 0.164 0.000 2.533 102 I HA 0.542 4.712 4.170 0.000 0.000 0.290 102 I C -1.101 175.071 176.117 0.091 0.000 1.056 102 I CA -0.563 60.780 61.300 0.071 0.000 1.057 102 I CB 1.827 39.859 38.000 0.053 0.000 1.240 102 I HN 0.711 nan 8.210 nan 0.000 0.423 103 H N 2.642 121.716 119.070 0.006 0.000 3.008 103 H HA 0.600 5.156 4.556 0.000 0.000 0.354 103 H C -1.450 173.858 175.328 -0.033 0.000 1.252 103 H CA -0.917 55.107 56.048 -0.040 0.000 1.117 103 H CB 1.607 31.309 29.762 -0.099 0.000 1.857 103 H HN 0.501 nan 8.280 nan 0.000 0.547 104 S N 0.592 116.354 115.700 0.103 0.000 2.654 104 S HA 0.524 4.994 4.470 0.000 0.000 0.283 104 S C -0.263 174.428 174.600 0.151 0.000 1.180 104 S CA -0.879 57.346 58.200 0.041 0.000 1.021 104 S CB 2.323 65.536 63.200 0.022 0.000 1.018 104 S HN 0.689 nan 8.310 nan 0.000 0.532 105 E N -0.231 120.014 120.200 0.075 0.000 2.340 105 E HA 0.604 4.954 4.350 0.000 0.000 0.273 105 E C -1.997 174.628 176.600 0.042 0.000 0.891 105 E CA -0.759 55.681 56.400 0.066 0.000 0.757 105 E CB 2.196 31.946 29.700 0.084 0.000 1.231 105 E HN 0.486 nan 8.360 nan 0.000 0.439 106 L N 3.169 124.392 121.223 -0.000 0.000 2.596 106 L HA 0.342 4.682 4.340 0.000 0.000 0.265 106 L C -1.720 175.188 176.870 0.063 0.000 0.962 106 L CA -0.194 54.688 54.840 0.071 0.000 0.891 106 L CB 0.534 42.626 42.059 0.055 0.000 1.248 106 L HN 0.510 nan 8.230 nan 0.000 0.410 107 Y N 1.935 122.281 120.300 0.077 0.000 2.875 107 Y HA 0.585 5.135 4.550 0.000 0.000 0.466 107 Y C 0.581 176.517 175.900 0.060 0.000 1.393 107 Y CA -0.137 58.011 58.100 0.080 0.000 1.909 107 Y CB 0.427 38.928 38.460 0.069 0.000 1.710 107 Y HN 0.506 nan 8.280 nan 0.000 0.706 113 G N -0.235 108.596 108.800 0.051 0.000 4.332 113 G HA2 0.475 4.435 3.960 0.000 0.000 0.198 113 G HA3 0.475 4.435 3.960 0.000 0.000 0.198 113 G C 0.437 175.396 174.900 0.100 0.000 1.460 113 G CA 0.873 46.016 45.100 0.070 0.000 0.900 113 G HN 1.869 nan 8.290 nan 0.000 0.325 114 G N -0.389 108.488 108.800 0.128 0.000 2.369 114 G HA2 0.433 4.393 3.960 0.000 0.000 0.293 114 G HA3 0.433 4.393 3.960 0.000 0.000 0.293 114 G C -1.381 173.592 174.900 0.122 0.000 1.301 114 G CA 0.159 45.325 45.100 0.109 0.000 0.913 114 G HN 0.660 nan 8.290 nan 0.000 0.540 115 E N 0.060 120.312 120.200 0.086 0.000 2.344 115 E HA 0.496 4.846 4.350 0.000 0.000 0.270 115 E C 0.627 177.254 176.600 0.044 0.000 1.021 115 E CA 0.379 56.819 56.400 0.067 0.000 0.887 115 E CB 0.541 30.266 29.700 0.042 0.000 0.997 115 E HN 0.731 nan 8.360 nan 0.000 0.429 116 T N 1.629 116.193 114.554 0.017 0.000 2.912 116 T HA 0.530 4.880 4.350 0.000 0.000 0.288 116 T C -0.700 173.933 174.700 -0.112 0.000 1.030 116 T CA -1.010 61.033 62.100 -0.094 0.000 1.020 116 T CB 1.217 69.973 68.868 -0.187 0.000 1.056 116 T HN 0.307 nan 8.240 nan 0.000 0.480 117 L N 2.528 123.651 121.223 -0.167 0.000 2.305 117 L HA 0.685 5.025 4.340 0.000 0.000 0.284 117 L C -1.066 175.684 176.870 -0.199 0.000 1.013 117 L CA -0.603 54.146 54.840 -0.152 0.000 0.819 117 L CB 1.464 43.465 42.059 -0.098 0.000 1.227 117 L HN 0.692 nan 8.230 nan 0.000 0.417 118 V N 3.546 123.287 119.914 -0.288 0.000 2.398 118 V HA 0.561 4.681 4.120 0.000 0.000 0.286 118 V C -0.061 175.906 176.094 -0.211 0.000 1.026 118 V CA -0.462 61.671 62.300 -0.278 0.000 0.868 118 V CB 1.645 33.212 31.823 -0.426 0.000 0.982 118 V HN 0.803 nan 8.190 nan 0.000 0.443 119 T N 6.590 121.109 114.554 -0.058 0.000 2.786 119 T HA 0.675 5.025 4.350 0.000 0.000 0.283 119 T C -0.490 174.261 174.700 0.085 0.000 0.992 119 T CA -0.334 61.775 62.100 0.016 0.000 0.954 119 T CB 0.923 69.809 68.868 0.030 0.000 0.934 119 T HN 0.368 nan 8.240 nan 0.000 0.440 120 L N 3.245 124.541 121.223 0.123 0.000 2.325 120 L HA 0.605 4.945 4.340 0.000 0.000 0.281 120 L C -0.140 176.841 176.870 0.185 0.000 1.004 120 L CA -0.798 54.139 54.840 0.161 0.000 0.823 120 L CB 1.825 43.986 42.059 0.171 0.000 1.236 120 L HN 0.491 nan 8.230 nan 0.000 0.415 121 Q N 2.949 122.851 119.800 0.170 0.000 2.330 121 Q HA 0.623 4.963 4.340 0.000 0.000 0.269 121 Q C -1.597 174.506 176.000 0.172 0.000 1.022 121 Q CA -0.516 55.391 55.803 0.175 0.000 0.796 121 Q CB 1.988 30.806 28.738 0.132 0.000 1.271 121 Q HN 0.465 nan 8.270 nan 0.000 0.450 122 L N 5.287 126.632 121.223 0.204 0.000 2.295 122 L HA 0.481 4.821 4.340 0.000 0.000 0.281 122 L C -1.174 175.790 176.870 0.156 0.000 1.018 122 L CA -0.291 54.656 54.840 0.177 0.000 0.841 122 L CB 0.982 43.163 42.059 0.203 0.000 1.218 122 L HN 0.541 nan 8.230 nan 0.000 0.424 123 L N 1.823 123.115 121.223 0.115 0.000 2.341 123 L HA 0.813 5.153 4.340 0.000 0.000 0.278 123 L C -2.570 174.347 176.870 0.079 0.000 1.005 123 L CA -2.066 52.825 54.840 0.085 0.000 0.818 123 L CB 1.239 43.335 42.059 0.062 0.000 1.259 123 L HN 0.234 nan 8.230 nan 0.000 0.418 124 P HA 0.217 nan 4.420 nan 0.000 0.267 124 P C -0.674 176.667 177.300 0.069 0.000 1.205 124 P CA -0.001 63.138 63.100 0.065 0.000 0.765 124 P CB 1.316 33.046 31.700 0.050 0.000 0.828 125 V N 2.158 122.131 119.914 0.097 0.000 3.074 125 V HA 0.270 4.391 4.120 0.000 0.000 0.314 125 V C 0.243 176.405 176.094 0.112 0.000 1.117 125 V CA -0.944 61.417 62.300 0.101 0.000 1.014 125 V CB 2.126 34.032 31.823 0.138 0.000 1.057 125 V HN 0.468 nan 8.190 nan 0.000 0.438 126 E N 0.707 120.946 120.200 0.065 0.000 2.366 126 E HA 0.368 4.718 4.350 0.000 0.000 0.266 126 E C 0.948 177.599 176.600 0.086 0.000 1.015 126 E CA 1.156 57.588 56.400 0.053 0.000 0.906 126 E CB 0.589 30.295 29.700 0.011 0.000 0.979 126 E HN 0.996 nan 8.360 nan 0.000 0.443 127 G N 2.678 111.553 108.800 0.126 0.000 2.436 127 G HA2 -0.185 3.775 3.960 0.000 0.000 0.204 127 G HA3 -0.185 3.775 3.960 0.000 0.000 0.204 127 G C 0.513 175.559 174.900 0.242 0.000 1.026 127 G CA -0.046 45.174 45.100 0.200 0.000 0.658 127 G HN 1.068 nan 8.290 nan 0.000 0.499 128 G N -1.558 107.378 108.800 0.227 0.000 2.492 128 G HA2 0.532 4.492 3.960 0.000 0.000 0.065 128 G HA3 0.532 4.492 3.960 0.000 0.000 0.065 128 G C -0.705 174.208 174.900 0.022 0.000 0.956 128 G CA 1.050 46.168 45.100 0.030 0.000 1.223 128 G HN 1.157 nan 8.290 nan 0.000 0.511 129 T N 0.565 115.054 114.554 -0.110 0.000 2.906 129 T HA 0.638 4.988 4.350 0.000 0.000 0.295 129 T C -1.261 173.446 174.700 0.011 0.000 1.061 129 T CA -0.403 61.695 62.100 -0.003 0.000 1.000 129 T CB 2.441 71.318 68.868 0.015 0.000 1.103 129 T HN 0.596 nan 8.240 nan 0.000 0.486 130 E N 1.890 122.151 120.200 0.101 0.000 2.176 130 E HA 0.520 4.870 4.350 0.000 0.000 0.267 130 E C -1.487 175.185 176.600 0.120 0.000 0.893 130 E CA -0.850 55.622 56.400 0.120 0.000 0.761 130 E CB 1.092 30.869 29.700 0.128 0.000 1.133 130 E HN 0.346 nan 8.360 nan 0.000 0.409 131 L N 4.452 125.756 121.223 0.135 0.000 2.265 131 L HA 0.646 4.986 4.340 0.000 0.000 0.289 131 L C -0.780 176.165 176.870 0.125 0.000 1.033 131 L CA -0.042 54.879 54.840 0.135 0.000 0.814 131 L CB 0.782 42.931 42.059 0.151 0.000 1.203 131 L HN 0.662 nan 8.230 nan 0.000 0.423 135 V N 2.764 122.705 119.914 0.046 0.000 2.443 135 V HA 0.437 4.557 4.120 0.000 0.000 0.293 135 V C -1.089 174.840 176.094 -0.275 0.000 1.021 135 V CA -0.706 61.511 62.300 -0.139 0.000 0.848 135 V CB 1.780 33.529 31.823 -0.123 0.000 0.998 135 V HN 0.844 nan 8.190 nan 0.000 0.424 136 D N 3.633 123.861 120.400 -0.285 0.000 2.232 136 D HA 0.438 5.078 4.640 0.000 0.000 0.242 136 D C -0.720 175.378 176.300 -0.336 0.000 1.093 136 D CA 0.080 53.967 54.000 -0.189 0.000 0.845 136 D CB 1.774 42.524 40.800 -0.083 0.000 1.124 136 D HN 0.396 nan 8.370 nan 0.000 0.467 137 Y N 0.340 120.659 120.300 0.032 0.000 2.488 137 Y HA 0.378 4.928 4.550 0.000 0.000 0.325 137 Y C 1.449 177.364 175.900 0.026 0.000 1.204 137 Y CA -0.858 57.262 58.100 0.034 0.000 1.229 137 Y CB 1.139 39.618 38.460 0.032 0.000 1.274 137 Y HN 0.426 nan 8.280 nan 0.000 0.493 138 A N 0.511 123.447 122.820 0.193 0.000 1.835 138 A HA -0.048 4.272 4.320 0.000 0.000 0.215 138 A C 1.072 178.712 177.584 0.095 0.000 1.199 138 A CA 2.121 54.224 52.037 0.110 0.000 0.615 138 A CB -1.104 17.955 19.000 0.097 0.000 0.838 138 A HN 0.747 nan 8.150 nan 0.000 0.444 139 T N -5.498 109.114 114.554 0.098 0.000 2.905 139 T HA 0.585 4.935 4.350 0.000 0.000 0.283 139 T C -2.597 172.137 174.700 0.057 0.000 1.031 139 T CA -1.459 60.678 62.100 0.061 0.000 1.002 139 T CB 1.545 70.436 68.868 0.038 0.000 1.200 139 T HN -0.050 nan 8.240 nan 0.000 0.560 140 P HA 0.089 nan 4.420 nan 0.000 0.240 140 P C 1.277 178.565 177.300 -0.019 0.000 1.190 140 P CA 0.238 63.346 63.100 0.013 0.000 0.781 140 P CB 0.150 31.856 31.700 0.009 0.000 0.931 141 E N -0.397 119.793 120.200 -0.017 0.000 2.442 141 E HA 0.068 4.418 4.350 0.000 0.000 0.195 141 E C 1.497 178.061 176.600 -0.060 0.000 1.030 141 E CA 0.594 56.973 56.400 -0.036 0.000 0.869 141 E CB -0.609 29.078 29.700 -0.022 0.000 0.857 141 E HN 0.095 nan 8.360 nan 0.000 0.505 142 A N 1.828 124.619 122.820 -0.048 0.000 1.975 142 A HA 0.011 4.331 4.320 0.000 0.000 0.215 142 A C 2.273 179.694 177.584 -0.273 0.000 1.170 142 A CA 0.570 52.566 52.037 -0.069 0.000 0.656 142 A CB -0.258 18.774 19.000 0.054 0.000 0.821 142 A HN -0.012 nan 8.150 nan 0.000 0.449 143 R N 0.312 120.642 120.500 -0.283 0.000 2.189 143 R HA -0.077 4.263 4.340 0.000 0.000 0.218 143 R C 0.778 176.878 176.300 -0.332 0.000 1.074 143 R CA 1.246 57.037 56.100 -0.515 0.000 0.991 143 R CB -0.511 29.689 30.300 -0.165 0.000 0.883 143 R HN 0.470 nan 8.270 nan 0.000 0.457 144 D N 0.298 120.581 120.400 -0.194 0.000 2.077 144 D HA -0.072 4.568 4.640 0.000 0.000 0.197 144 D C 1.740 177.955 176.300 -0.141 0.000 0.983 144 D CA 1.891 55.812 54.000 -0.132 0.000 0.841 144 D CB -0.504 40.245 40.800 -0.084 0.000 0.992 144 D HN 0.167 nan 8.370 nan 0.000 0.450 145 A N 0.634 123.374 122.820 -0.134 0.000 1.997 145 A HA -0.200 4.120 4.320 0.000 0.000 0.221 145 A C 2.448 179.944 177.584 -0.147 0.000 1.172 145 A CA 1.742 53.707 52.037 -0.120 0.000 0.645 145 A CB -0.764 18.174 19.000 -0.103 0.000 0.813 145 A HN 0.195 nan 8.150 nan 0.000 0.454 146 V N -0.860 118.924 119.914 -0.217 0.000 2.591 146 V HA -0.086 4.034 4.120 0.000 0.000 0.249 146 V C 2.843 178.854 176.094 -0.138 0.000 1.053 146 V CA 1.458 63.629 62.300 -0.214 0.000 1.068 146 V CB -0.986 30.613 31.823 -0.373 0.000 0.689 146 V HN 0.596 nan 8.190 nan 0.000 0.462 147 A N 0.150 122.889 122.820 -0.136 0.000 2.066 147 A HA 0.173 4.493 4.320 0.000 0.000 0.218 147 A C 2.048 179.601 177.584 -0.051 0.000 1.157 147 A CA 1.335 53.334 52.037 -0.064 0.000 0.670 147 A CB -0.339 18.620 19.000 -0.067 0.000 0.804 147 A HN 0.558 nan 8.150 nan 0.000 0.453 148 A N -0.779 121.998 122.820 -0.071 0.000 2.370 148 A HA 0.521 4.841 4.320 0.000 0.000 0.238 148 A C 0.651 178.193 177.584 -0.070 0.000 1.289 148 A CA 0.074 52.074 52.037 -0.062 0.000 0.885 148 A CB -0.194 18.768 19.000 -0.063 0.000 0.961 148 A HN 0.211 nan 8.150 nan 0.000 0.499 149 S N -0.153 115.501 115.700 -0.077 0.000 2.503 149 S HA 0.674 5.144 4.470 0.000 0.000 0.301 149 S C 0.528 175.077 174.600 -0.086 0.000 1.087 149 S CA -0.199 57.943 58.200 -0.097 0.000 1.042 149 S CB 1.504 64.627 63.200 -0.128 0.000 1.043 149 S HN 0.701 nan 8.310 nan 0.000 0.489 153 T N 0.966 115.462 114.554 -0.098 0.000 2.851 153 T HA 0.074 4.424 4.350 0.000 0.000 0.262 153 T C 0.944 175.551 174.700 -0.155 0.000 1.043 153 T CA 1.359 63.398 62.100 -0.101 0.000 1.140 153 T CB -0.109 68.709 68.868 -0.083 0.000 0.872 153 T HN 0.595 nan 8.240 nan 0.000 0.446 157 E N 0.602 120.647 120.200 -0.258 0.000 2.110 157 E HA -0.138 4.212 4.350 0.000 0.000 0.193 157 E C 1.711 177.925 176.600 -0.643 0.000 0.988 157 E CA 1.445 57.619 56.400 -0.376 0.000 0.804 157 E CB -0.053 29.449 29.700 -0.330 0.000 0.745 157 E HN 0.311 nan 8.360 nan 0.000 0.458 158 A N 0.201 122.746 122.820 -0.459 0.000 1.872 158 A HA -0.145 4.175 4.320 0.000 0.000 0.214 158 A C 1.842 179.504 177.584 0.130 0.000 1.187 158 A CA 1.160 53.056 52.037 -0.236 0.000 0.614 158 A CB -0.805 18.109 19.000 -0.144 0.000 0.826 158 A HN 0.369 nan 8.150 nan 0.000 0.442 159 Y N -0.132 120.253 120.300 0.141 0.000 2.207 159 Y HA -0.158 4.392 4.550 0.000 0.000 0.287 159 Y C 2.469 178.434 175.900 0.110 0.000 1.156 159 Y CA 1.162 59.378 58.100 0.194 0.000 1.182 159 Y CB -0.756 37.812 38.460 0.179 0.000 0.979 159 Y HN 0.326 nan 8.280 nan 0.000 0.521 160 R N -0.518 120.053 120.500 0.118 0.000 2.091 160 R HA -0.183 4.157 4.340 0.000 0.000 0.238 160 R C 1.988 178.372 176.300 0.140 0.000 1.136 160 R CA 1.895 58.028 56.100 0.055 0.000 0.959 160 R CB -0.404 29.859 30.300 -0.061 0.000 0.856 160 R HN 0.524 nan 8.270 nan 0.000 0.437 161 H N -0.597 118.552 119.070 0.131 0.000 2.352 161 H HA -0.175 4.381 4.556 0.000 0.000 0.299 161 H C 1.984 177.427 175.328 0.192 0.000 1.097 161 H CA 1.222 57.369 56.048 0.165 0.000 1.311 161 H CB 0.016 29.868 29.762 0.149 0.000 1.377 161 H HN 0.134 nan 8.280 nan 0.000 0.504 162 L N 1.220 122.616 121.223 0.288 0.000 2.083 162 L HA -0.169 4.171 4.340 0.000 0.000 0.209 162 L C 1.503 178.378 176.870 0.009 0.000 1.083 162 L CA 1.621 56.411 54.840 -0.082 0.000 0.752 162 L CB -0.529 41.197 42.059 -0.554 0.000 0.899 162 L HN 0.189 nan 8.230 nan 0.000 0.433 163 D N -0.457 120.033 120.400 0.150 0.000 2.092 163 D HA -0.105 4.535 4.640 0.000 0.000 0.193 163 D C 1.275 177.627 176.300 0.087 0.000 0.994 163 D CA 1.122 55.199 54.000 0.129 0.000 0.828 163 D CB -0.310 40.555 40.800 0.108 0.000 0.963 163 D HN 0.188 nan 8.370 nan 0.000 0.450 167 A N 0.723 123.556 122.820 0.021 0.000 1.940 167 A HA -0.045 4.275 4.320 0.000 0.000 0.219 167 A C 2.105 179.705 177.584 0.026 0.000 1.176 167 A CA 2.136 54.189 52.037 0.026 0.000 0.631 167 A CB -0.554 18.468 19.000 0.036 0.000 0.814 167 A HN 0.438 nan 8.150 nan 0.000 0.446 168 A N -1.141 121.698 122.820 0.032 0.000 2.209 168 A HA 0.358 4.679 4.320 0.000 0.000 0.212 168 A C 1.089 178.687 177.584 0.024 0.000 1.158 168 A CA 0.328 52.383 52.037 0.031 0.000 0.742 168 A CB -0.378 18.646 19.000 0.040 0.000 0.790 168 A HN 0.460 nan 8.150 nan 0.000 0.472 169 L N 0.000 121.234 121.223 0.018 0.000 2.949 169 L HA 0.000 4.340 4.340 0.000 0.000 0.249 169 L CA 0.000 54.848 54.840 0.013 0.000 0.813 169 L CB 0.000 42.062 42.059 0.006 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502