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 2aac_1_B DATA FIRST_RESID 6 DATA SEQUENCE NDPLLPGYSF NAHLVAGLTP IEANGYLDFF IDRPLGMKGY ILNLTIRGQG DATA SEQUENCE VVKNQGREFV CRPGDILLFP PGEIHHYGRH PEAREWYHQW VYFRPRAYWH DATA SEQUENCE EWLNWPSIFA NTGFFRPDEA HQPHFSDLFG QIINAGQGEG RYSELLAINL DATA SEQUENCE LEQLLLRRME AIN 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.671 175.510 0.269 0.000 1.280 6 N CA 0.000 53.143 53.050 0.155 0.000 0.885 6 N CB 0.000 38.556 38.487 0.115 0.000 1.341 7 D N 1.922 122.435 120.400 0.188 0.000 2.339 7 D HA 0.207 4.847 4.640 0.001 0.000 0.256 7 D C -1.431 174.914 176.300 0.076 0.000 1.214 7 D CA -1.546 52.538 54.000 0.139 0.000 0.877 7 D CB 1.027 41.918 40.800 0.151 0.000 1.111 7 D HN 0.185 nan 8.370 nan 0.000 0.478 8 P HA -0.089 nan 4.420 nan 0.000 0.228 8 P C 1.409 178.724 177.300 0.025 0.000 1.151 8 P CA 0.557 63.387 63.100 -0.449 0.000 0.770 8 P CB 0.356 31.674 31.700 -0.637 0.000 0.786 9 L N -1.968 119.318 121.223 0.105 0.000 2.554 9 L HA 0.101 4.442 4.340 0.001 0.000 0.226 9 L C 1.295 178.280 176.870 0.193 0.000 1.137 9 L CA 0.430 55.335 54.840 0.108 0.000 0.863 9 L CB -0.373 41.742 42.059 0.095 0.000 0.985 9 L HN -0.033 nan 8.230 nan 0.000 0.451 10 L N -1.609 119.734 121.223 0.199 0.000 2.283 10 L HA 0.502 4.842 4.340 0.001 0.000 0.259 10 L C -2.265 174.681 176.870 0.126 0.000 1.027 10 L CA -1.993 52.972 54.840 0.208 0.000 0.828 10 L CB 1.364 43.531 42.059 0.179 0.000 1.380 10 L HN -0.290 nan 8.230 nan 0.000 0.425 11 P HA 0.185 nan 4.420 nan 0.000 0.269 11 P C 0.430 177.754 177.300 0.041 0.000 1.217 11 P CA 0.464 63.575 63.100 0.018 0.000 0.783 11 P CB 0.542 32.205 31.700 -0.062 0.000 0.898 12 G N -0.659 108.159 108.800 0.031 0.000 2.159 12 G HA2 -0.244 3.716 3.960 0.001 0.000 0.227 12 G HA3 -0.244 3.716 3.960 0.001 0.000 0.227 12 G C -0.460 174.435 174.900 -0.009 0.000 0.986 12 G CA -0.357 44.745 45.100 0.004 0.000 0.651 12 G HN 0.549 nan 8.290 nan 0.000 0.523 13 Y N 1.598 121.821 120.300 -0.129 0.000 2.341 13 Y HA 0.670 5.220 4.550 0.001 0.000 0.337 13 Y C 0.352 175.996 175.900 -0.426 0.000 1.014 13 Y CA -0.517 57.409 58.100 -0.290 0.000 1.111 13 Y CB 1.897 40.134 38.460 -0.372 0.000 1.194 13 Y HN 0.197 nan 8.280 nan 0.000 0.462 14 S N 6.495 121.720 115.700 -0.792 0.000 2.430 14 S HA 0.480 4.950 4.470 0.001 0.000 0.289 14 S C -1.279 172.981 174.600 -0.566 0.000 1.143 14 S CA -0.366 57.530 58.200 -0.507 0.000 1.067 14 S CB -0.509 62.470 63.200 -0.368 0.000 0.964 14 S HN 0.487 nan 8.310 nan 0.000 0.485 15 F N 5.452 125.305 119.950 -0.162 0.000 2.411 15 F HA 0.509 5.037 4.527 0.001 0.000 0.352 15 F C 0.882 176.524 175.800 -0.263 0.000 1.123 15 F CA -0.611 57.151 58.000 -0.395 0.000 1.044 15 F CB 1.649 40.079 39.000 -0.950 0.000 1.135 15 F HN 0.626 nan 8.300 nan 0.000 0.461 16 N N 1.811 120.598 118.700 0.145 0.000 3.067 16 N HA 0.286 5.027 4.740 0.001 0.000 0.213 16 N C 1.054 176.772 175.510 0.347 0.000 1.522 16 N CA 0.919 54.106 53.050 0.227 0.000 1.273 16 N CB -0.107 38.431 38.487 0.084 0.000 0.931 16 N HN 0.409 nan 8.380 nan 0.000 0.799 17 A N -0.505 122.417 122.820 0.170 0.000 2.014 17 A HA 0.300 4.620 4.320 0.001 0.000 0.210 17 A C 0.132 177.747 177.584 0.052 0.000 1.188 17 A CA 0.361 52.426 52.037 0.046 0.000 0.731 17 A CB -0.705 18.206 19.000 -0.148 0.000 0.858 17 A HN 0.561 nan 8.150 nan 0.000 0.464 18 H N -0.795 118.435 119.070 0.266 0.000 2.562 18 H HA 0.453 5.010 4.556 0.001 0.000 0.352 18 H C -0.034 175.536 175.328 0.404 0.000 1.125 18 H CA -0.363 55.842 56.048 0.260 0.000 1.379 18 H CB 1.232 31.108 29.762 0.190 0.000 1.464 18 H HN 0.375 nan 8.280 nan 0.000 0.563 19 L N 3.306 124.817 121.223 0.480 0.000 2.456 19 L HA 0.269 4.609 4.340 0.001 0.000 0.272 19 L C -1.044 176.127 176.870 0.501 0.000 1.189 19 L CA -0.207 54.920 54.840 0.478 0.000 0.846 19 L CB 0.216 42.475 42.059 0.333 0.000 1.111 19 L HN 0.356 nan 8.230 nan 0.000 0.475 20 V N 4.371 124.660 119.914 0.625 0.000 2.760 20 V HA 0.865 4.985 4.120 0.001 0.000 0.309 20 V C -0.317 176.046 176.094 0.450 0.000 1.077 20 V CA -0.255 62.383 62.300 0.562 0.000 0.910 20 V CB 1.433 33.735 31.823 0.799 0.000 1.008 20 V HN 0.981 nan 8.190 nan 0.000 0.424 21 A N 2.293 125.132 122.820 0.031 0.000 2.515 21 A HA 1.085 5.405 4.320 0.001 0.000 0.296 21 A C -0.144 176.873 177.584 -0.944 0.000 1.094 21 A CA -0.064 51.709 52.037 -0.439 0.000 0.718 21 A CB 2.243 21.127 19.000 -0.193 0.000 1.307 21 A HN 1.750 nan 8.150 nan 0.000 0.408 22 G N -1.073 106.770 108.800 -1.595 0.000 2.430 22 G HA2 0.617 4.577 3.960 0.001 0.000 0.300 22 G HA3 0.617 4.577 3.960 0.001 0.000 0.300 22 G C -2.264 172.036 174.900 -0.998 0.000 1.330 22 G CA -0.201 44.222 45.100 -1.129 0.000 0.813 22 G HN 1.760 nan 8.290 nan 0.000 0.487 23 L N 0.221 121.203 121.223 -0.401 0.000 2.381 23 L HA 0.815 5.155 4.340 0.001 0.000 0.274 23 L C -0.358 176.417 176.870 -0.158 0.000 0.988 23 L CA -0.309 54.381 54.840 -0.250 0.000 0.824 23 L CB 2.229 44.187 42.059 -0.169 0.000 1.263 23 L HN 0.461 nan 8.230 nan 0.000 0.410 24 T N 6.751 121.109 114.554 -0.326 0.000 2.853 24 T HA 0.425 4.775 4.350 0.001 0.000 0.317 24 T C -2.594 171.655 174.700 -0.753 0.000 1.059 24 T CA -0.892 60.898 62.100 -0.516 0.000 0.954 24 T CB 0.801 69.204 68.868 -0.775 0.000 0.994 24 T HN 0.476 nan 8.240 nan 0.000 0.479 25 P HA 0.324 nan 4.420 nan 0.000 0.225 25 P C -0.233 176.591 177.300 -0.794 0.000 1.830 25 P CA -0.411 61.903 63.100 -1.309 0.000 1.051 25 P CB -0.324 30.643 31.700 -1.222 0.000 1.929 26 I N 1.890 122.169 120.570 -0.484 0.000 2.533 26 I HA 0.096 4.266 4.170 0.001 0.000 0.284 26 I C 0.907 177.047 176.117 0.039 0.000 1.109 26 I CA 0.471 61.646 61.300 -0.208 0.000 1.412 26 I CB 0.362 38.312 38.000 -0.083 0.000 1.396 26 I HN 0.122 nan 8.210 nan 0.000 0.543 27 E N 5.201 125.424 120.200 0.038 0.000 2.234 27 E HA 0.517 4.867 4.350 0.001 0.000 0.266 27 E C -0.643 176.020 176.600 0.106 0.000 0.877 27 E CA -1.054 55.429 56.400 0.138 0.000 0.758 27 E CB 2.110 31.910 29.700 0.166 0.000 1.170 27 E HN 0.710 nan 8.360 nan 0.000 0.415 28 A N 3.503 126.395 122.820 0.121 0.000 2.584 28 A HA -0.067 4.253 4.320 0.001 0.000 0.239 28 A C 0.663 178.311 177.584 0.107 0.000 1.043 28 A CA 0.262 52.366 52.037 0.112 0.000 0.756 28 A CB -0.234 18.831 19.000 0.109 0.000 0.963 28 A HN 0.887 nan 8.150 nan 0.000 0.511 29 N N -0.147 118.620 118.700 0.110 0.000 2.900 29 N HA -0.170 4.570 4.740 0.001 0.000 0.240 29 N C 0.578 176.164 175.510 0.127 0.000 0.953 29 N CA 1.647 54.765 53.050 0.113 0.000 0.950 29 N CB -1.709 36.836 38.487 0.098 0.000 1.102 29 N HN 1.161 nan 8.380 nan 0.000 0.593 30 G N -0.148 108.729 108.800 0.129 0.000 2.543 30 G HA2 0.369 4.329 3.960 0.001 0.000 0.290 30 G HA3 0.369 4.329 3.960 0.001 0.000 0.290 30 G C 0.892 175.917 174.900 0.208 0.000 1.310 30 G CA 0.047 45.252 45.100 0.175 0.000 1.025 30 G HN 0.272 nan 8.290 nan 0.000 0.502 31 Y N -1.557 118.798 120.300 0.090 0.000 2.569 31 Y HA 0.175 4.726 4.550 0.001 0.000 0.293 31 Y C 1.504 177.529 175.900 0.209 0.000 1.144 31 Y CA 0.815 58.997 58.100 0.138 0.000 1.321 31 Y CB -0.224 38.299 38.460 0.105 0.000 0.982 31 Y HN 0.108 nan 8.280 nan 0.000 0.558 32 L N 0.343 121.293 121.223 -0.456 0.000 2.808 32 L HA 0.190 4.530 4.340 0.001 0.000 0.246 32 L C 0.164 176.653 176.870 -0.636 0.000 1.153 32 L CA -0.025 54.404 54.840 -0.685 0.000 0.956 32 L CB 0.092 41.611 42.059 -0.900 0.000 1.270 32 L HN -0.048 nan 8.230 nan 0.000 0.528 33 D N 1.921 122.223 120.400 -0.163 0.000 2.671 33 D HA 0.153 4.793 4.640 0.001 0.000 0.228 33 D C -0.584 175.808 176.300 0.153 0.000 1.102 33 D CA 0.139 54.121 54.000 -0.029 0.000 1.044 33 D CB -0.353 40.499 40.800 0.087 0.000 1.113 33 D HN 0.133 nan 8.370 nan 0.000 0.480 34 F N -0.918 119.098 119.950 0.111 0.000 2.668 34 F HA 0.562 5.090 4.527 0.001 0.000 0.309 34 F C -1.206 174.731 175.800 0.229 0.000 1.117 34 F CA -1.660 56.461 58.000 0.202 0.000 0.951 34 F CB 0.470 39.545 39.000 0.124 0.000 1.323 34 F HN -0.286 nan 8.300 nan 0.000 0.451 35 F N 1.928 122.067 119.950 0.316 0.000 2.371 35 F HA 0.553 5.080 4.527 0.000 0.000 0.329 35 F C 0.244 176.178 175.800 0.223 0.000 1.107 35 F CA -0.736 57.391 58.000 0.211 0.000 1.137 35 F CB 1.001 40.123 39.000 0.203 0.000 1.214 35 F HN 0.255 nan 8.300 nan 0.000 0.536 36 I N 2.305 122.943 120.570 0.113 0.000 2.529 36 I HA 0.128 4.298 4.170 0.001 0.000 0.284 36 I C -0.224 175.891 176.117 -0.004 0.000 1.082 36 I CA 0.303 61.550 61.300 -0.088 0.000 1.406 36 I CB 0.403 38.039 38.000 -0.607 0.000 1.405 36 I HN 0.356 nan 8.210 nan 0.000 0.548 37 D N 6.271 126.668 120.400 -0.006 0.000 2.381 37 D HA 0.269 4.910 4.640 0.001 0.000 0.245 37 D C -0.769 175.476 176.300 -0.092 0.000 1.297 37 D CA -0.574 53.397 54.000 -0.048 0.000 0.931 37 D CB 0.428 41.196 40.800 -0.054 0.000 1.334 37 D HN 0.376 nan 8.370 nan 0.000 0.535 38 R N 3.603 124.056 120.500 -0.078 0.000 2.477 38 R HA 0.278 4.618 4.340 0.001 0.000 0.285 38 R C -1.726 174.568 176.300 -0.010 0.000 1.415 38 R CA -1.370 54.691 56.100 -0.065 0.000 1.446 38 R CB 1.611 31.833 30.300 -0.130 0.000 1.110 38 R HN 0.174 nan 8.270 nan 0.000 0.590 39 P HA -0.157 nan 4.420 nan 0.000 0.220 39 P C 0.768 178.073 177.300 0.008 0.000 1.148 39 P CA 1.109 64.194 63.100 -0.025 0.000 0.803 39 P CB 0.411 32.070 31.700 -0.068 0.000 0.782 40 L N -1.694 119.530 121.223 0.000 0.000 2.592 40 L HA 0.258 4.598 4.340 0.001 0.000 0.227 40 L C 1.388 178.277 176.870 0.031 0.000 1.127 40 L CA 0.292 55.138 54.840 0.009 0.000 0.884 40 L CB -0.895 41.160 42.059 -0.006 0.000 1.065 40 L HN 0.102 nan 8.230 nan 0.000 0.457 41 G N 0.582 109.418 108.800 0.060 0.000 2.698 41 G HA2 -0.259 3.701 3.960 0.001 0.000 0.233 41 G HA3 -0.259 3.701 3.960 0.001 0.000 0.233 41 G C -0.494 174.407 174.900 0.001 0.000 1.352 41 G CA -0.340 44.826 45.100 0.110 0.000 0.879 41 G HN 0.035 nan 8.290 nan 0.000 0.567 42 M N -0.775 118.834 119.600 0.015 0.000 2.821 42 M HA 0.493 4.973 4.480 0.001 0.000 0.304 42 M C 0.876 177.227 176.300 0.085 0.000 1.233 42 M CA -0.830 54.477 55.300 0.012 0.000 0.851 42 M CB 2.224 34.812 32.600 -0.020 0.000 1.723 42 M HN 0.490 nan 8.290 nan 0.000 0.493 43 K N 0.213 120.719 120.400 0.176 0.000 2.476 43 K HA 0.298 4.619 4.320 0.001 0.000 0.196 43 K C 0.309 177.006 176.600 0.163 0.000 1.025 43 K CA -0.253 56.133 56.287 0.166 0.000 1.138 43 K CB 0.208 32.818 32.500 0.182 0.000 0.860 43 K HN 0.783 nan 8.250 nan 0.000 0.515 44 G N -0.444 108.411 108.800 0.092 0.000 2.619 44 G HA2 0.280 4.240 3.960 0.001 0.000 0.305 44 G HA3 0.280 4.240 3.960 0.001 0.000 0.305 44 G C -1.813 172.832 174.900 -0.425 0.000 1.330 44 G CA -0.804 44.121 45.100 -0.292 0.000 0.789 44 G HN -0.055 nan 8.290 nan 0.000 0.487 45 Y N -0.585 119.249 120.300 -0.777 0.000 2.354 45 Y HA 0.695 5.245 4.550 0.000 0.000 0.322 45 Y C 0.648 176.232 175.900 -0.527 0.000 1.253 45 Y CA -0.515 57.161 58.100 -0.707 0.000 1.272 45 Y CB 1.456 39.149 38.460 -1.278 0.000 1.255 45 Y HN 0.130 nan 8.280 nan 0.000 0.500 46 I N 3.019 123.685 120.570 0.160 0.000 2.533 46 I HA 0.221 4.392 4.170 0.001 0.000 0.290 46 I C -1.377 175.074 176.117 0.557 0.000 1.056 46 I CA -0.774 60.787 61.300 0.434 0.000 1.057 46 I CB 1.841 40.136 38.000 0.492 0.000 1.240 46 I HN 0.348 nan 8.210 nan 0.000 0.423 47 L N 7.174 128.801 121.223 0.674 0.000 2.322 47 L HA 0.516 4.857 4.340 0.001 0.000 0.281 47 L C -0.281 176.996 176.870 0.679 0.000 1.014 47 L CA -0.141 55.059 54.840 0.600 0.000 0.815 47 L CB 1.245 43.657 42.059 0.587 0.000 1.247 47 L HN 0.525 nan 8.230 nan 0.000 0.421 48 N N 4.463 123.460 118.700 0.494 0.000 2.399 48 N HA 0.349 5.090 4.740 0.001 0.000 0.284 48 N C -1.934 173.618 175.510 0.069 0.000 1.025 48 N CA -0.460 52.787 53.050 0.327 0.000 0.885 48 N CB 1.901 40.541 38.487 0.255 0.000 1.339 48 N HN 0.522 nan 8.380 nan 0.000 0.487 49 L N 3.004 124.054 121.223 -0.288 0.000 2.305 49 L HA 0.541 4.882 4.340 0.001 0.000 0.284 49 L C -0.390 176.399 176.870 -0.134 0.000 1.013 49 L CA -0.155 54.438 54.840 -0.412 0.000 0.819 49 L CB 1.448 42.858 42.059 -1.083 0.000 1.227 49 L HN 0.435 nan 8.230 nan 0.000 0.417 50 T N 6.645 121.228 114.554 0.048 0.000 2.794 50 T HA 0.307 4.658 4.350 0.001 0.000 0.296 50 T C 1.378 176.131 174.700 0.090 0.000 0.949 50 T CA 0.241 62.469 62.100 0.213 0.000 1.101 50 T CB 0.322 69.444 68.868 0.422 0.000 0.905 50 T HN 0.674 nan 8.240 nan 0.000 0.516 51 I N 0.310 120.933 120.570 0.088 0.000 4.139 51 I HA 0.473 4.644 4.170 0.001 0.000 0.320 51 I C 0.467 176.609 176.117 0.042 0.000 1.290 51 I CA -0.299 61.029 61.300 0.047 0.000 1.253 51 I CB 0.450 38.468 38.000 0.030 0.000 1.122 51 I HN 0.275 nan 8.210 nan 0.000 0.421 52 R N 1.043 121.598 120.500 0.092 0.000 2.680 52 R HA 0.580 4.920 4.340 0.001 0.000 0.269 52 R C -0.025 176.372 176.300 0.162 0.000 1.026 52 R CA -0.328 55.775 56.100 0.005 0.000 0.889 52 R CB 1.812 31.932 30.300 -0.300 0.000 1.241 52 R HN 0.287 nan 8.270 nan 0.000 0.463 53 G N 1.347 110.205 108.800 0.097 0.000 2.569 53 G HA2 -0.293 3.668 3.960 0.001 0.000 0.259 53 G HA3 -0.293 3.668 3.960 0.001 0.000 0.259 53 G C -0.926 174.066 174.900 0.153 0.000 1.263 53 G CA -0.310 44.877 45.100 0.144 0.000 0.928 53 G HN 0.514 nan 8.290 nan 0.000 0.572 54 Q N -0.810 119.053 119.800 0.104 0.000 2.379 54 Q HA 0.587 4.928 4.340 0.001 0.000 0.278 54 Q C -0.011 175.718 176.000 -0.452 0.000 1.068 54 Q CA -0.368 55.360 55.803 -0.125 0.000 0.816 54 Q CB 2.273 30.883 28.738 -0.214 0.000 1.387 54 Q HN 1.189 nan 8.270 nan 0.000 0.413 55 G N 0.065 108.242 108.800 -1.039 0.000 2.511 55 G HA2 0.626 4.587 3.960 0.001 0.000 0.318 55 G HA3 0.626 4.587 3.960 0.001 0.000 0.318 55 G C -1.536 172.931 174.900 -0.721 0.000 1.210 55 G CA -0.492 43.621 45.100 -1.646 0.000 0.969 55 G HN 0.329 nan 8.290 nan 0.000 0.484 56 V N 0.860 120.443 119.914 -0.551 0.000 2.444 56 V HA 0.614 4.734 4.120 0.001 0.000 0.294 56 V C -0.799 175.264 176.094 -0.051 0.000 1.022 56 V CA -0.585 61.596 62.300 -0.200 0.000 0.850 56 V CB 1.553 33.292 31.823 -0.139 0.000 0.992 56 V HN 0.530 nan 8.190 nan 0.000 0.426 57 V N 7.684 127.690 119.914 0.153 0.000 2.370 57 V HA 0.530 4.650 4.120 0.001 0.000 0.279 57 V C 0.093 176.452 176.094 0.443 0.000 1.029 57 V CA -0.691 61.849 62.300 0.399 0.000 0.870 57 V CB 1.379 33.524 31.823 0.537 0.000 0.984 57 V HN 0.864 nan 8.190 nan 0.000 0.451 58 K N 3.902 124.473 120.400 0.285 0.000 2.207 58 K HA 0.547 4.868 4.320 0.001 0.000 0.255 58 K C -0.621 175.976 176.600 -0.005 0.000 0.941 58 K CA -0.783 55.548 56.287 0.074 0.000 0.825 58 K CB 1.738 34.146 32.500 -0.153 0.000 1.119 58 K HN 0.610 nan 8.250 nan 0.000 0.430 59 N N 2.632 121.146 118.700 -0.310 0.000 2.655 59 N HA -0.009 4.732 4.740 0.001 0.000 0.277 59 N C -1.303 174.004 175.510 -0.338 0.000 1.177 59 N CA -0.123 52.682 53.050 -0.408 0.000 0.882 59 N CB 1.051 38.965 38.487 -0.954 0.000 1.481 59 N HN 0.684 nan 8.380 nan 0.000 0.547 60 Q N 1.946 121.666 119.800 -0.133 0.000 2.431 60 Q HA -0.240 4.100 4.340 0.001 0.000 0.344 60 Q C 0.876 176.821 176.000 -0.092 0.000 1.384 60 Q CA 1.277 57.025 55.803 -0.092 0.000 0.984 60 Q CB -1.568 27.117 28.738 -0.089 0.000 1.204 60 Q HN 1.065 nan 8.270 nan 0.000 0.392 61 G N -0.658 108.101 108.800 -0.068 0.000 2.225 61 G HA2 -0.354 3.607 3.960 0.001 0.000 0.254 61 G HA3 -0.354 3.607 3.960 0.001 0.000 0.254 61 G C 0.161 175.032 174.900 -0.048 0.000 0.988 61 G CA 0.375 45.447 45.100 -0.047 0.000 0.625 61 G HN 0.386 nan 8.290 nan 0.000 0.527 62 R N 0.704 121.139 120.500 -0.109 0.000 2.536 62 R HA 0.686 5.027 4.340 0.001 0.000 0.279 62 R C -0.246 176.077 176.300 0.039 0.000 1.001 62 R CA -0.383 55.694 56.100 -0.037 0.000 1.027 62 R CB 1.104 31.363 30.300 -0.068 0.000 1.096 62 R HN 0.395 nan 8.270 nan 0.000 0.502 63 E N 1.546 121.880 120.200 0.223 0.000 2.293 63 E HA 0.331 4.681 4.350 0.001 0.000 0.270 63 E C -1.664 175.180 176.600 0.407 0.000 0.879 63 E CA -0.729 55.838 56.400 0.277 0.000 0.756 63 E CB 2.509 32.270 29.700 0.101 0.000 1.208 63 E HN 0.297 nan 8.360 nan 0.000 0.428 64 F N 2.093 122.182 119.950 0.232 0.000 2.557 64 F HA 0.342 4.869 4.527 0.000 0.000 0.316 64 F C -1.413 174.404 175.800 0.028 0.000 1.141 64 F CA -0.751 57.294 58.000 0.074 0.000 0.922 64 F CB 1.179 40.126 39.000 -0.089 0.000 1.194 64 F HN 0.190 nan 8.300 nan 0.000 0.443 65 V N 5.819 125.302 119.914 -0.718 0.000 2.432 65 V HA 0.210 4.330 4.120 0.001 0.000 0.271 65 V C 0.053 175.721 176.094 -0.710 0.000 1.046 65 V CA -0.620 61.383 62.300 -0.495 0.000 0.945 65 V CB 0.425 32.084 31.823 -0.274 0.000 0.992 65 V HN 0.967 nan 8.190 nan 0.000 0.471 66 C N 5.319 124.431 119.300 -0.313 0.000 2.365 66 C HA 0.872 5.333 4.460 0.001 0.000 0.351 66 C C 0.045 174.995 174.990 -0.066 0.000 1.240 66 C CA -1.176 57.820 59.018 -0.037 0.000 2.062 66 C CB 0.330 28.173 27.740 0.172 0.000 2.387 66 C HN 0.925 nan 8.230 nan 0.000 0.537 67 R N 1.491 122.012 120.500 0.036 0.000 2.912 67 R HA 0.580 4.921 4.340 0.001 0.000 0.262 67 R C -2.961 173.385 176.300 0.076 0.000 1.057 67 R CA -1.890 54.225 56.100 0.025 0.000 0.981 67 R CB 1.078 31.364 30.300 -0.024 0.000 1.201 67 R HN 0.382 nan 8.270 nan 0.000 0.484 68 P HA -0.057 nan 4.420 nan 0.000 0.261 68 P C 0.413 177.714 177.300 0.002 0.000 1.183 68 P CA 1.411 64.539 63.100 0.046 0.000 0.761 68 P CB 0.432 32.146 31.700 0.024 0.000 0.785 69 G N 2.231 111.015 108.800 -0.026 0.000 2.232 69 G HA2 -0.176 3.785 3.960 0.001 0.000 0.226 69 G HA3 -0.176 3.785 3.960 0.001 0.000 0.226 69 G C -0.121 174.670 174.900 -0.182 0.000 0.996 69 G CA -0.409 44.638 45.100 -0.089 0.000 0.626 69 G HN 0.488 nan 8.290 nan 0.000 0.509 70 D N 0.853 121.174 120.400 -0.133 0.000 2.351 70 D HA 0.551 5.191 4.640 0.001 0.000 0.251 70 D C 0.644 176.779 176.300 -0.275 0.000 1.137 70 D CA 0.333 54.159 54.000 -0.290 0.000 0.879 70 D CB 1.055 41.862 40.800 0.011 0.000 1.181 70 D HN 0.386 nan 8.370 nan 0.000 0.448 71 I N 2.715 123.026 120.570 -0.432 0.000 2.406 71 I HA 0.289 4.459 4.170 0.001 0.000 0.290 71 I C -0.249 175.909 176.117 0.068 0.000 0.999 71 I CA -0.722 60.542 61.300 -0.059 0.000 1.124 71 I CB 1.267 39.375 38.000 0.181 0.000 1.289 71 I HN 0.033 nan 8.210 nan 0.000 0.441 72 L N 6.269 127.590 121.223 0.164 0.000 2.331 72 L HA 0.597 4.937 4.340 0.001 0.000 0.275 72 L C -0.876 176.004 176.870 0.017 0.000 1.022 72 L CA -0.908 53.980 54.840 0.081 0.000 0.812 72 L CB 2.081 44.165 42.059 0.042 0.000 1.257 72 L HN 0.393 nan 8.230 nan 0.000 0.435 73 L N 2.329 123.380 121.223 -0.287 0.000 2.349 73 L HA 0.561 4.901 4.340 0.001 0.000 0.278 73 L C -1.481 175.135 176.870 -0.424 0.000 0.996 73 L CA 0.113 54.718 54.840 -0.392 0.000 0.825 73 L CB 1.261 42.718 42.059 -1.003 0.000 1.243 73 L HN 0.229 nan 8.230 nan 0.000 0.412 74 F N 6.523 126.436 119.950 -0.062 0.000 2.382 74 F HA 0.586 5.114 4.527 0.001 0.000 0.361 74 F C -2.099 173.617 175.800 -0.140 0.000 1.109 74 F CA -2.015 55.919 58.000 -0.110 0.000 1.031 74 F CB 1.081 39.923 39.000 -0.265 0.000 1.234 74 F HN 0.397 nan 8.300 nan 0.000 0.445 75 P HA 0.209 nan 4.420 nan 0.000 0.274 75 P C -2.598 174.453 177.300 -0.415 0.000 1.256 75 P CA -1.453 61.291 63.100 -0.594 0.000 0.795 75 P CB 0.192 31.701 31.700 -0.318 0.000 1.038 76 P HA 0.009 nan 4.420 nan 0.000 0.265 76 P C 1.030 178.273 177.300 -0.096 0.000 1.187 76 P CA 1.505 64.452 63.100 -0.256 0.000 0.766 76 P CB -0.085 31.457 31.700 -0.264 0.000 0.820 77 G N 1.130 109.930 108.800 0.001 0.000 2.284 77 G HA2 -0.300 3.660 3.960 0.001 0.000 0.261 77 G HA3 -0.300 3.660 3.960 0.001 0.000 0.261 77 G C 0.392 175.335 174.900 0.072 0.000 0.997 77 G CA 0.371 45.489 45.100 0.029 0.000 0.621 77 G HN 0.624 nan 8.290 nan 0.000 0.534 78 E N 0.706 120.965 120.200 0.097 0.000 2.398 78 E HA 0.465 4.816 4.350 0.001 0.000 0.263 78 E C 1.007 177.740 176.600 0.222 0.000 1.046 78 E CA -0.463 56.021 56.400 0.140 0.000 0.908 78 E CB 0.166 29.957 29.700 0.151 0.000 0.963 78 E HN 0.384 nan 8.360 nan 0.000 0.431 79 I N 4.242 124.927 120.570 0.191 0.000 2.648 79 I HA -0.030 4.140 4.170 0.001 0.000 0.284 79 I C 0.362 176.638 176.117 0.266 0.000 1.153 79 I CA 0.490 61.910 61.300 0.200 0.000 1.426 79 I CB 0.306 38.393 38.000 0.144 0.000 1.381 79 I HN 0.400 nan 8.210 nan 0.000 0.571 80 H N 6.321 125.447 119.070 0.093 0.000 2.638 80 H HA 0.289 4.845 4.556 0.001 0.000 0.303 80 H C -0.883 174.391 175.328 -0.090 0.000 1.034 80 H CA -0.326 55.701 56.048 -0.035 0.000 1.225 80 H CB 0.725 30.330 29.762 -0.262 0.000 1.394 80 H HN 0.602 nan 8.280 nan 0.000 0.477 81 H N 4.992 124.065 119.070 0.005 0.000 2.974 81 H HA 0.171 4.728 4.556 0.001 0.000 0.285 81 H C -1.564 173.898 175.328 0.224 0.000 1.227 81 H CA -0.721 55.346 56.048 0.031 0.000 1.569 81 H CB 0.512 30.338 29.762 0.107 0.000 1.648 81 H HN 0.617 nan 8.280 nan 0.000 0.521 82 Y N 1.473 121.950 120.300 0.296 0.000 2.609 82 Y HA 0.755 5.305 4.550 0.001 0.000 0.336 82 Y C -0.492 175.215 175.900 -0.323 0.000 1.129 82 Y CA -0.741 57.389 58.100 0.048 0.000 1.040 82 Y CB 1.223 39.740 38.460 0.096 0.000 1.310 82 Y HN 0.529 nan 8.280 nan 0.000 0.460 83 G N 0.553 108.917 108.800 -0.726 0.000 2.548 83 G HA2 0.423 4.383 3.960 0.001 0.000 0.301 83 G HA3 0.423 4.383 3.960 0.001 0.000 0.301 83 G C -1.957 172.575 174.900 -0.612 0.000 1.349 83 G CA -1.541 42.923 45.100 -1.061 0.000 0.792 83 G HN 0.849 nan 8.290 nan 0.000 0.481 84 R N -0.072 120.315 120.500 -0.189 0.000 2.585 84 R HA 0.095 4.435 4.340 0.001 0.000 0.275 84 R C 0.022 176.299 176.300 -0.039 0.000 1.018 84 R CA -0.230 55.896 56.100 0.044 0.000 1.072 84 R CB -0.074 30.327 30.300 0.169 0.000 0.953 84 R HN 0.716 nan 8.270 nan 0.000 0.419 85 H N 6.097 125.079 119.070 -0.146 0.000 3.004 85 H HA 0.043 4.599 4.556 0.001 0.000 0.316 85 H C -1.361 173.979 175.328 0.021 0.000 1.014 85 H CA -0.995 55.003 56.048 -0.084 0.000 1.454 85 H CB 1.210 30.892 29.762 -0.134 0.000 1.472 85 H HN 0.498 nan 8.280 nan 0.000 0.571 86 P HA -0.159 nan 4.420 nan 0.000 0.223 86 P C 0.571 177.983 177.300 0.186 0.000 1.144 86 P CA 1.794 64.964 63.100 0.116 0.000 0.783 86 P CB 0.131 31.849 31.700 0.030 0.000 0.771 87 E N -0.676 119.750 120.200 0.377 0.000 2.465 87 E HA 0.498 4.849 4.350 0.001 0.000 0.195 87 E C 0.889 177.557 176.600 0.112 0.000 1.028 87 E CA 0.055 56.592 56.400 0.227 0.000 0.899 87 E CB 0.048 29.875 29.700 0.213 0.000 1.032 87 E HN 0.425 nan 8.360 nan 0.000 0.468 88 A N 0.461 123.362 122.820 0.134 0.000 2.350 88 A HA 0.582 4.902 4.320 0.001 0.000 0.324 88 A C 1.111 178.756 177.584 0.102 0.000 1.118 88 A CA -0.179 51.898 52.037 0.067 0.000 0.783 88 A CB 1.044 20.069 19.000 0.042 0.000 1.236 88 A HN 0.333 nan 8.150 nan 0.000 0.457 89 R N 1.083 121.632 120.500 0.082 0.000 2.189 89 R HA 0.047 4.387 4.340 0.001 0.000 0.218 89 R C 0.353 176.734 176.300 0.135 0.000 1.074 89 R CA 1.552 57.709 56.100 0.095 0.000 0.991 89 R CB -0.102 30.240 30.300 0.069 0.000 0.883 89 R HN 0.777 nan 8.270 nan 0.000 0.457 90 E N -1.669 118.630 120.200 0.164 0.000 2.437 90 E HA 0.221 4.571 4.350 0.001 0.000 0.280 90 E C -1.757 175.068 176.600 0.374 0.000 1.044 90 E CA -1.144 55.410 56.400 0.257 0.000 0.826 90 E CB 0.914 30.772 29.700 0.263 0.000 1.358 90 E HN 0.100 nan 8.360 nan 0.000 0.459 91 W N 2.206 123.632 121.300 0.210 0.000 2.527 91 W HA 0.401 5.061 4.660 0.001 0.000 0.293 91 W C -2.347 174.361 176.519 0.315 0.000 1.036 91 W CA -1.021 56.451 57.345 0.212 0.000 1.233 91 W CB 0.522 30.061 29.460 0.131 0.000 1.116 91 W HN 0.460 nan 8.180 nan 0.000 0.335 92 Y N 6.160 126.405 120.300 -0.091 0.000 2.327 92 Y HA 0.376 4.926 4.550 0.001 0.000 0.336 92 Y C 0.870 176.552 175.900 -0.364 0.000 1.035 92 Y CA -0.294 57.651 58.100 -0.259 0.000 1.165 92 Y CB 0.757 39.152 38.460 -0.108 0.000 1.181 92 Y HN 0.378 nan 8.280 nan 0.000 0.494 93 H N 1.811 120.625 119.070 -0.426 0.000 2.865 93 H HA 0.487 5.044 4.556 0.001 0.000 0.362 93 H C -1.441 173.805 175.328 -0.138 0.000 1.114 93 H CA -1.111 54.714 56.048 -0.371 0.000 1.208 93 H CB 1.357 30.684 29.762 -0.725 0.000 1.727 93 H HN 0.608 nan 8.280 nan 0.000 0.534 94 Q N 2.217 121.990 119.800 -0.046 0.000 2.227 94 Q HA 0.342 4.683 4.340 0.001 0.000 0.245 94 Q C -0.683 175.473 176.000 0.259 0.000 0.926 94 Q CA -0.690 55.100 55.803 -0.022 0.000 0.895 94 Q CB 2.037 30.767 28.738 -0.014 0.000 1.230 94 Q HN 0.724 nan 8.270 nan 0.000 0.450 95 W N 0.021 121.537 121.300 0.361 0.000 3.137 95 W HA 0.682 5.342 4.660 0.000 0.000 0.324 95 W C -2.025 174.752 176.519 0.429 0.000 1.253 95 W CA -0.972 56.639 57.345 0.443 0.000 1.183 95 W CB 0.448 30.088 29.460 0.300 0.000 1.424 95 W HN 0.455 nan 8.180 nan 0.000 0.566 96 V N 2.871 123.227 119.914 0.737 0.000 2.612 96 V HA 0.428 4.549 4.120 0.001 0.000 0.301 96 V C -1.849 174.732 176.094 0.811 0.000 1.059 96 V CA -0.676 61.963 62.300 0.566 0.000 0.886 96 V CB 1.831 33.768 31.823 0.190 0.000 1.007 96 V HN 0.532 nan 8.190 nan 0.000 0.426 97 Y N 9.052 129.772 120.300 0.700 0.000 2.326 97 Y HA 0.782 5.333 4.550 0.001 0.000 0.337 97 Y C -0.722 175.523 175.900 0.575 0.000 1.023 97 Y CA -0.742 57.667 58.100 0.515 0.000 1.143 97 Y CB 1.226 39.924 38.460 0.396 0.000 1.183 97 Y HN 0.726 nan 8.280 nan 0.000 0.485 98 F N 3.739 123.455 119.950 -0.390 0.000 2.713 98 F HA 0.676 5.203 4.527 0.000 0.000 0.311 98 F C -1.891 173.782 175.800 -0.212 0.000 1.141 98 F CA -1.591 56.305 58.000 -0.173 0.000 0.939 98 F CB 1.240 40.280 39.000 0.066 0.000 1.325 98 F HN 0.241 nan 8.300 nan 0.000 0.453 99 R N 2.220 122.733 120.500 0.022 0.000 2.445 99 R HA 0.523 4.863 4.340 0.001 0.000 0.308 99 R C -2.799 173.499 176.300 -0.004 0.000 0.961 99 R CA -1.714 54.361 56.100 -0.041 0.000 0.862 99 R CB 2.104 32.382 30.300 -0.037 0.000 1.144 99 R HN 0.499 nan 8.270 nan 0.000 0.447 100 P HA 0.237 nan 4.420 nan 0.000 0.276 100 P C -0.531 176.240 177.300 -0.881 0.000 1.252 100 P CA -0.542 62.241 63.100 -0.528 0.000 0.802 100 P CB 1.112 32.603 31.700 -0.349 0.000 1.035 101 R N 0.078 119.510 120.500 -1.779 0.000 2.615 101 R HA 0.318 4.658 4.340 0.001 0.000 0.270 101 R C 1.685 177.489 176.300 -0.827 0.000 1.081 101 R CA -0.166 55.185 56.100 -1.249 0.000 1.154 101 R CB 0.201 29.551 30.300 -1.583 0.000 1.063 101 R HN 0.508 nan 8.270 nan 0.000 0.519 102 A N 2.185 124.775 122.820 -0.384 0.000 1.917 102 A HA -0.242 4.079 4.320 0.001 0.000 0.219 102 A C 1.702 179.260 177.584 -0.044 0.000 1.182 102 A CA 1.802 53.785 52.037 -0.090 0.000 0.633 102 A CB -0.827 18.176 19.000 0.005 0.000 0.819 102 A HN 0.874 nan 8.150 nan 0.000 0.448 103 Y N -4.426 115.809 120.300 -0.109 0.000 2.578 103 Y HA 0.135 4.685 4.550 0.000 0.000 0.297 103 Y C 1.388 177.038 175.900 -0.416 0.000 1.176 103 Y CA -0.617 57.379 58.100 -0.174 0.000 1.315 103 Y CB -0.441 37.954 38.460 -0.108 0.000 1.031 103 Y HN 0.322 nan 8.280 nan 0.000 0.524 104 W N 0.495 121.289 121.300 -0.843 0.000 2.770 104 W HA 0.077 4.737 4.660 0.001 0.000 0.256 104 W C 1.614 177.701 176.519 -0.720 0.000 1.291 104 W CA 0.537 57.343 57.345 -0.898 0.000 1.396 104 W CB -1.039 28.073 29.460 -0.580 0.000 1.114 104 W HN 0.351 nan 8.180 nan 0.000 0.637 105 H N -0.190 118.759 119.070 -0.202 0.000 2.390 105 H HA -0.211 4.345 4.556 0.000 0.000 0.298 105 H C 2.015 177.288 175.328 -0.092 0.000 1.106 105 H CA 2.348 58.329 56.048 -0.111 0.000 1.297 105 H CB -0.226 29.500 29.762 -0.061 0.000 1.375 105 H HN 0.220 nan 8.280 nan 0.000 0.509 106 E N 0.213 120.331 120.200 -0.136 0.000 2.110 106 E HA -0.184 4.166 4.350 0.001 0.000 0.193 106 E C 0.847 177.539 176.600 0.154 0.000 0.988 106 E CA 1.163 57.549 56.400 -0.024 0.000 0.804 106 E CB -0.028 29.629 29.700 -0.072 0.000 0.745 106 E HN 0.583 nan 8.360 nan 0.000 0.458 107 W N 0.107 121.470 121.300 0.105 0.000 3.180 107 W HA 0.163 4.824 4.660 0.000 0.000 0.254 107 W C 1.130 177.770 176.519 0.203 0.000 1.318 107 W CA -0.011 57.385 57.345 0.086 0.000 1.608 107 W CB -0.365 29.075 29.460 -0.033 0.000 1.124 107 W HN 0.110 nan 8.180 nan 0.000 0.694 108 L N 0.430 121.808 121.223 0.259 0.000 2.769 108 L HA 0.162 4.503 4.340 0.001 0.000 0.240 108 L C 0.780 177.758 176.870 0.181 0.000 1.163 108 L CA 0.147 55.047 54.840 0.100 0.000 0.962 108 L CB -0.334 41.644 42.059 -0.135 0.000 1.258 108 L HN -0.086 nan 8.230 nan 0.000 0.513 109 N N 0.498 119.412 118.700 0.357 0.000 2.767 109 N HA 0.074 4.815 4.740 0.001 0.000 0.238 109 N C -1.378 174.418 175.510 0.476 0.000 1.083 109 N CA -0.576 52.664 53.050 0.318 0.000 0.964 109 N CB 0.473 39.093 38.487 0.223 0.000 1.252 109 N HN 0.002 nan 8.380 nan 0.000 0.512 110 W N 2.737 124.075 121.300 0.063 0.000 2.570 110 W HA 0.445 5.106 4.660 0.001 0.000 0.337 110 W C -2.105 174.434 176.519 0.034 0.000 1.067 110 W CA -2.571 54.803 57.345 0.048 0.000 1.229 110 W CB -0.118 29.372 29.460 0.049 0.000 1.355 110 W HN 0.380 nan 8.180 nan 0.000 0.555 111 P HA 0.086 nan 4.420 nan 0.000 0.267 111 P C -0.282 177.063 177.300 0.075 0.000 1.205 111 P CA 0.272 63.441 63.100 0.115 0.000 0.765 111 P CB 0.540 32.278 31.700 0.064 0.000 0.828 112 S N 2.510 118.218 115.700 0.013 0.000 2.548 112 S HA 0.139 4.609 4.470 0.001 0.000 0.277 112 S C 1.753 176.223 174.600 -0.216 0.000 1.315 112 S CA -0.575 57.581 58.200 -0.073 0.000 1.050 112 S CB 0.249 63.439 63.200 -0.017 0.000 0.918 112 S HN 0.458 nan 8.310 nan 0.000 0.497 113 I N -0.408 119.881 120.570 -0.468 0.000 2.617 113 I HA 0.185 4.355 4.170 0.001 0.000 0.256 113 I C -0.169 175.596 176.117 -0.588 0.000 1.167 113 I CA 0.654 61.485 61.300 -0.782 0.000 1.469 113 I CB -0.214 36.905 38.000 -1.469 0.000 1.098 113 I HN 0.514 nan 8.210 nan 0.000 0.436 114 F N -1.458 118.424 119.950 -0.113 0.000 2.829 114 F HA 0.756 5.284 4.527 0.001 0.000 0.319 114 F C 0.127 175.906 175.800 -0.035 0.000 1.153 114 F CA -1.589 56.383 58.000 -0.047 0.000 0.912 114 F CB -0.115 38.877 39.000 -0.013 0.000 1.292 114 F HN 0.118 nan 8.300 nan 0.000 0.447 115 A N 1.051 124.048 122.820 0.296 0.000 5.395 115 A HA -0.345 3.975 4.320 0.001 0.000 0.324 115 A C 0.728 178.386 177.584 0.123 0.000 1.813 115 A CA 1.705 53.844 52.037 0.169 0.000 0.714 115 A CB -1.917 17.181 19.000 0.164 0.000 1.374 115 A HN 1.512 nan 8.150 nan 0.000 0.390 116 N N -0.415 118.345 118.700 0.099 0.000 2.480 116 N HA 0.263 5.004 4.740 0.001 0.000 0.281 116 N C -0.811 174.691 175.510 -0.013 0.000 1.381 116 N CA 0.552 53.630 53.050 0.045 0.000 0.903 116 N CB 0.246 38.756 38.487 0.038 0.000 1.274 116 N HN 0.624 nan 8.380 nan 0.000 0.505 117 T N 0.147 114.681 114.554 -0.033 0.000 2.738 117 T HA 0.355 4.705 4.350 0.001 0.000 0.298 117 T C 0.587 175.127 174.700 -0.268 0.000 0.962 117 T CA -0.442 61.504 62.100 -0.256 0.000 0.972 117 T CB 1.326 70.069 68.868 -0.210 0.000 0.928 117 T HN 0.251 nan 8.240 nan 0.000 0.474 118 G N 1.843 110.512 108.800 -0.218 0.000 2.528 118 G HA2 0.656 4.616 3.960 0.001 0.000 0.289 118 G HA3 0.656 4.616 3.960 0.001 0.000 0.289 118 G C -1.362 173.658 174.900 0.199 0.000 1.192 118 G CA -0.435 44.694 45.100 0.048 0.000 0.921 118 G HN 0.582 nan 8.290 nan 0.000 0.512 119 F N 0.124 120.212 119.950 0.230 0.000 2.596 119 F HA 0.695 5.222 4.527 0.001 0.000 0.311 119 F C -2.026 173.893 175.800 0.197 0.000 1.116 119 F CA -1.764 56.335 58.000 0.165 0.000 0.957 119 F CB 2.172 41.060 39.000 -0.187 0.000 1.250 119 F HN 0.454 nan 8.300 nan 0.000 0.444 120 F N 6.694 126.352 119.950 -0.487 0.000 2.574 120 F HA 0.640 5.167 4.527 0.000 0.000 0.313 120 F C -1.704 173.613 175.800 -0.806 0.000 1.130 120 F CA -0.675 56.936 58.000 -0.648 0.000 0.936 120 F CB 1.492 39.797 39.000 -1.157 0.000 1.219 120 F HN 0.641 nan 8.300 nan 0.000 0.445 121 R N 6.950 126.713 120.500 -1.228 0.000 2.473 121 R HA 0.544 4.885 4.340 0.001 0.000 0.303 121 R C -2.972 172.606 176.300 -1.203 0.000 1.002 121 R CA -1.831 53.630 56.100 -1.065 0.000 0.884 121 R CB 1.771 31.851 30.300 -0.367 0.000 1.173 121 R HN 0.415 nan 8.270 nan 0.000 0.464 122 P HA 0.002 nan 4.420 nan 0.000 0.269 122 P C -0.991 176.082 177.300 -0.379 0.000 1.215 122 P CA -0.144 62.438 63.100 -0.864 0.000 0.780 122 P CB 0.573 31.880 31.700 -0.654 0.000 0.898 123 D N -0.046 120.242 120.400 -0.187 0.000 2.371 123 D HA 0.137 4.777 4.640 0.001 0.000 0.242 123 D C 1.504 177.774 176.300 -0.051 0.000 1.218 123 D CA -0.002 53.942 54.000 -0.094 0.000 0.945 123 D CB -0.302 40.474 40.800 -0.040 0.000 1.137 123 D HN 0.385 nan 8.370 nan 0.000 0.464 124 E N 0.211 120.391 120.200 -0.033 0.000 2.130 124 E HA -0.167 4.183 4.350 0.001 0.000 0.196 124 E C 2.131 178.740 176.600 0.015 0.000 0.998 124 E CA 2.333 58.725 56.400 -0.013 0.000 0.806 124 E CB -1.159 28.534 29.700 -0.013 0.000 0.738 124 E HN 0.683 nan 8.360 nan 0.000 0.459 125 A N -0.401 122.433 122.820 0.023 0.000 1.972 125 A HA 0.037 4.357 4.320 0.001 0.000 0.219 125 A C 2.383 180.014 177.584 0.080 0.000 1.169 125 A CA 2.492 54.553 52.037 0.040 0.000 0.635 125 A CB -0.929 18.092 19.000 0.035 0.000 0.810 125 A HN 1.134 nan 8.150 nan 0.000 0.446 126 H N -2.290 116.850 119.070 0.116 0.000 2.586 126 H HA 0.251 4.807 4.556 0.001 0.000 0.273 126 H C 1.874 177.382 175.328 0.299 0.000 0.997 126 H CA 0.752 56.941 56.048 0.234 0.000 1.177 126 H CB -0.230 29.736 29.762 0.339 0.000 1.471 126 H HN 0.463 nan 8.280 nan 0.000 0.538 127 Q N 0.192 120.083 119.800 0.151 0.000 2.045 127 Q HA -0.104 4.236 4.340 0.001 0.000 0.206 127 Q C -0.219 175.883 176.000 0.170 0.000 0.991 127 Q CA 1.965 57.841 55.803 0.122 0.000 0.851 127 Q CB -1.207 27.548 28.738 0.028 0.000 0.911 127 Q HN 0.574 nan 8.270 nan 0.000 0.418 128 P HA -0.156 nan 4.420 nan 0.000 0.215 128 P C 1.216 178.611 177.300 0.157 0.000 1.153 128 P CA 1.396 64.560 63.100 0.107 0.000 0.853 128 P CB -0.236 31.498 31.700 0.058 0.000 0.788 129 H N -2.178 116.917 119.070 0.042 0.000 2.353 129 H HA -0.104 4.452 4.556 0.001 0.000 0.300 129 H C 1.744 177.028 175.328 -0.073 0.000 1.090 129 H CA 0.984 57.001 56.048 -0.052 0.000 1.327 129 H CB -0.301 29.379 29.762 -0.137 0.000 1.383 129 H HN 0.012 nan 8.280 nan 0.000 0.508 130 F N 0.304 120.335 119.950 0.135 0.000 2.146 130 F HA -0.180 4.348 4.527 0.001 0.000 0.298 130 F C 2.868 178.766 175.800 0.163 0.000 1.096 130 F CA 1.195 59.256 58.000 0.101 0.000 1.275 130 F CB -0.249 38.810 39.000 0.099 0.000 1.008 130 F HN 0.108 nan 8.300 nan 0.000 0.480 131 S N -0.448 115.433 115.700 0.301 0.000 2.368 131 S HA -0.242 4.228 4.470 0.001 0.000 0.225 131 S C 2.003 176.724 174.600 0.201 0.000 1.030 131 S CA 1.424 59.754 58.200 0.216 0.000 0.999 131 S CB -0.556 62.719 63.200 0.125 0.000 0.844 131 S HN 0.548 nan 8.310 nan 0.000 0.459 132 D N 1.135 121.631 120.400 0.161 0.000 2.097 132 D HA -0.156 4.485 4.640 0.001 0.000 0.195 132 D C 2.097 178.467 176.300 0.116 0.000 0.989 132 D CA 1.095 55.165 54.000 0.117 0.000 0.827 132 D CB -0.174 40.678 40.800 0.087 0.000 0.966 132 D HN 0.286 nan 8.370 nan 0.000 0.456 133 L N 0.065 121.360 121.223 0.121 0.000 2.046 133 L HA -0.069 4.272 4.340 0.001 0.000 0.208 133 L C 2.291 179.190 176.870 0.047 0.000 1.077 133 L CA 1.369 56.232 54.840 0.038 0.000 0.747 133 L CB -1.213 40.794 42.059 -0.087 0.000 0.896 133 L HN 0.013 nan 8.230 nan 0.000 0.432 134 F N 0.258 120.237 119.950 0.048 0.000 2.134 134 F HA -0.085 4.442 4.527 0.000 0.000 0.299 134 F C 2.300 178.108 175.800 0.014 0.000 1.097 134 F CA 1.699 59.730 58.000 0.051 0.000 1.264 134 F CB -0.844 38.213 39.000 0.095 0.000 1.001 134 F HN 0.178 nan 8.300 nan 0.000 0.479 135 G N -1.018 107.923 108.800 0.235 0.000 2.422 135 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 135 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 135 G C 1.485 176.409 174.900 0.039 0.000 1.146 135 G CA 0.723 45.898 45.100 0.126 0.000 0.769 135 G HN 0.402 nan 8.290 nan 0.000 0.547 136 Q N -0.300 119.510 119.800 0.017 0.000 2.124 136 Q HA 0.017 4.358 4.340 0.001 0.000 0.202 136 Q C 2.555 178.524 176.000 -0.053 0.000 0.977 136 Q CA 0.867 56.661 55.803 -0.016 0.000 0.850 136 Q CB -0.178 28.548 28.738 -0.019 0.000 0.901 136 Q HN 0.544 nan 8.270 nan 0.000 0.429 137 I N 0.390 120.893 120.570 -0.111 0.000 2.179 137 I HA -0.274 3.896 4.170 0.001 0.000 0.242 137 I C 1.922 177.965 176.117 -0.125 0.000 1.088 137 I CA 0.740 61.938 61.300 -0.170 0.000 1.357 137 I CB -0.274 37.505 38.000 -0.368 0.000 1.051 137 I HN 0.230 nan 8.210 nan 0.000 0.409 138 I N 1.445 121.951 120.570 -0.106 0.000 2.179 138 I HA -0.281 3.890 4.170 0.001 0.000 0.242 138 I C 2.938 179.015 176.117 -0.067 0.000 1.088 138 I CA 2.065 63.306 61.300 -0.099 0.000 1.357 138 I CB -2.365 35.591 38.000 -0.074 0.000 1.051 138 I HN 0.384 nan 8.210 nan 0.000 0.409 139 N N 1.160 119.837 118.700 -0.038 0.000 2.104 139 N HA -0.133 4.608 4.740 0.001 0.000 0.190 139 N C 2.131 177.632 175.510 -0.014 0.000 1.024 139 N CA 2.132 55.169 53.050 -0.021 0.000 0.853 139 N CB -0.706 37.776 38.487 -0.009 0.000 1.008 139 N HN 0.495 nan 8.380 nan 0.000 0.424 140 A N 0.257 123.068 122.820 -0.015 0.000 1.898 140 A HA 0.286 4.606 4.320 0.001 0.000 0.216 140 A C 2.791 180.382 177.584 0.012 0.000 1.181 140 A CA 1.907 53.946 52.037 0.003 0.000 0.620 140 A CB -1.163 17.839 19.000 0.003 0.000 0.819 140 A HN 0.725 nan 8.150 nan 0.000 0.442 141 G N -0.985 107.814 108.800 -0.001 0.000 2.448 141 G HA2 -0.176 3.784 3.960 0.001 0.000 0.219 141 G HA3 -0.176 3.784 3.960 0.001 0.000 0.219 141 G C 1.455 176.370 174.900 0.025 0.000 1.127 141 G CA 0.886 46.001 45.100 0.024 0.000 0.766 141 G HN 0.648 nan 8.290 nan 0.000 0.552 142 Q N 0.155 119.954 119.800 -0.003 0.000 2.360 142 Q HA 0.186 4.526 4.340 0.001 0.000 0.202 142 Q C 1.436 177.442 176.000 0.011 0.000 0.915 142 Q CA -0.172 55.631 55.803 0.001 0.000 0.943 142 Q CB 0.629 29.352 28.738 -0.024 0.000 1.064 142 Q HN 0.362 nan 8.270 nan 0.000 0.511 143 G N 0.208 109.017 108.800 0.015 0.000 2.572 143 G HA2 0.279 4.239 3.960 0.001 0.000 0.261 143 G HA3 0.279 4.239 3.960 0.001 0.000 0.261 143 G C 0.398 175.306 174.900 0.015 0.000 1.197 143 G CA 0.295 45.405 45.100 0.017 0.000 0.870 143 G HN 0.284 nan 8.290 nan 0.000 0.548 144 E N -0.129 120.077 120.200 0.010 0.000 2.526 144 E HA 0.414 4.764 4.350 0.001 0.000 0.208 144 E C 1.283 177.875 176.600 -0.012 0.000 0.997 144 E CA 0.261 56.658 56.400 -0.003 0.000 0.961 144 E CB -0.007 29.691 29.700 -0.003 0.000 1.030 144 E HN 0.999 nan 8.360 nan 0.000 0.483 145 G N -0.507 108.296 108.800 0.005 0.000 2.630 145 G HA2 0.314 4.274 3.960 0.001 0.000 0.236 145 G HA3 0.314 4.274 3.960 0.001 0.000 0.236 145 G C 1.279 176.149 174.900 -0.049 0.000 1.248 145 G CA 0.427 45.531 45.100 0.007 0.000 0.844 145 G HN 0.697 nan 8.290 nan 0.000 0.588 146 R N -0.212 120.216 120.500 -0.122 0.000 2.127 146 R HA -0.094 4.247 4.340 0.001 0.000 0.238 146 R C 1.814 177.793 176.300 -0.535 0.000 1.134 146 R CA 2.128 58.014 56.100 -0.356 0.000 0.975 146 R CB -1.081 28.913 30.300 -0.509 0.000 0.865 146 R HN 0.768 nan 8.270 nan 0.000 0.447 147 Y N -0.208 120.105 120.300 0.021 0.000 2.485 147 Y HA 0.283 4.833 4.550 0.001 0.000 0.260 147 Y C 2.477 178.395 175.900 0.030 0.000 1.173 147 Y CA -0.125 57.992 58.100 0.028 0.000 1.252 147 Y CB 0.351 38.826 38.460 0.025 0.000 1.123 147 Y HN 0.172 nan 8.280 nan 0.000 0.524 148 S N 0.329 116.079 115.700 0.084 0.000 2.353 148 S HA -0.257 4.214 4.470 0.001 0.000 0.222 148 S C 2.041 176.686 174.600 0.074 0.000 1.035 148 S CA 1.808 60.050 58.200 0.071 0.000 1.025 148 S CB -0.133 63.089 63.200 0.038 0.000 0.902 148 S HN 0.623 nan 8.310 nan 0.000 0.440 149 E N 0.711 120.950 120.200 0.065 0.000 2.077 149 E HA -0.126 4.224 4.350 0.001 0.000 0.193 149 E C 2.023 178.689 176.600 0.111 0.000 0.989 149 E CA 0.882 57.339 56.400 0.094 0.000 0.800 149 E CB -0.169 29.595 29.700 0.106 0.000 0.746 149 E HN 0.403 nan 8.360 nan 0.000 0.452 150 L N 0.429 121.722 121.223 0.117 0.000 2.083 150 L HA -0.208 4.133 4.340 0.001 0.000 0.209 150 L C 2.526 179.476 176.870 0.133 0.000 1.083 150 L CA 0.854 55.778 54.840 0.140 0.000 0.752 150 L CB -0.256 41.917 42.059 0.189 0.000 0.899 150 L HN 0.270 nan 8.230 nan 0.000 0.433 151 L N -0.874 120.423 121.223 0.122 0.000 2.056 151 L HA -0.178 4.162 4.340 0.001 0.000 0.207 151 L C 2.825 179.730 176.870 0.058 0.000 1.078 151 L CA 1.068 55.960 54.840 0.086 0.000 0.749 151 L CB -0.600 41.504 42.059 0.076 0.000 0.901 151 L HN 0.235 nan 8.230 nan 0.000 0.433 152 A N 0.195 123.049 122.820 0.057 0.000 1.877 152 A HA -0.200 4.120 4.320 0.001 0.000 0.216 152 A C 2.171 179.778 177.584 0.038 0.000 1.186 152 A CA 1.418 53.470 52.037 0.026 0.000 0.620 152 A CB -0.542 18.485 19.000 0.045 0.000 0.822 152 A HN 0.256 nan 8.150 nan 0.000 0.443 153 I N 0.998 121.635 120.570 0.112 0.000 2.163 153 I HA -0.255 3.915 4.170 0.001 0.000 0.243 153 I C 2.427 178.694 176.117 0.249 0.000 1.085 153 I CA 1.791 63.222 61.300 0.219 0.000 1.347 153 I CB -1.464 36.648 38.000 0.187 0.000 1.044 153 I HN 0.566 nan 8.210 nan 0.000 0.408 154 N N 1.543 120.341 118.700 0.163 0.000 2.104 154 N HA -0.191 4.550 4.740 0.001 0.000 0.190 154 N C 2.024 177.538 175.510 0.008 0.000 1.024 154 N CA 1.367 54.493 53.050 0.126 0.000 0.853 154 N CB -0.061 38.483 38.487 0.095 0.000 1.008 154 N HN 0.324 nan 8.380 nan 0.000 0.424 155 L N 0.464 121.666 121.223 -0.036 0.000 2.093 155 L HA -0.135 4.206 4.340 0.001 0.000 0.208 155 L C 2.507 179.251 176.870 -0.210 0.000 1.085 155 L CA 0.427 55.200 54.840 -0.112 0.000 0.755 155 L CB -0.384 41.615 42.059 -0.101 0.000 0.904 155 L HN 0.205 nan 8.230 nan 0.000 0.435 156 L N 0.159 121.236 121.223 -0.243 0.000 2.093 156 L HA -0.196 4.144 4.340 0.001 0.000 0.208 156 L C 2.426 178.928 176.870 -0.613 0.000 1.085 156 L CA 1.735 56.316 54.840 -0.431 0.000 0.755 156 L CB -0.612 41.174 42.059 -0.456 0.000 0.904 156 L HN 0.283 nan 8.230 nan 0.000 0.435 157 E N -1.141 118.707 120.200 -0.586 0.000 2.077 157 E HA -0.291 4.059 4.350 0.001 0.000 0.193 157 E C 2.145 178.474 176.600 -0.453 0.000 0.989 157 E CA 1.211 57.178 56.400 -0.720 0.000 0.800 157 E CB -0.137 29.451 29.700 -0.186 0.000 0.746 157 E HN 0.672 nan 8.360 nan 0.000 0.452 158 Q N 0.511 120.130 119.800 -0.301 0.000 2.096 158 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 158 Q C 2.444 178.253 176.000 -0.320 0.000 0.982 158 Q CA 1.430 57.066 55.803 -0.278 0.000 0.850 158 Q CB -0.120 28.492 28.738 -0.210 0.000 0.901 158 Q HN 0.412 nan 8.270 nan 0.000 0.422 159 L N 0.346 121.396 121.223 -0.288 0.000 2.017 159 L HA -0.210 4.130 4.340 0.001 0.000 0.208 159 L C 2.245 179.027 176.870 -0.146 0.000 1.073 159 L CA 1.144 55.883 54.840 -0.167 0.000 0.745 159 L CB -0.204 41.801 42.059 -0.091 0.000 0.894 159 L HN 0.300 nan 8.230 nan 0.000 0.432 160 L N -0.729 120.332 121.223 -0.271 0.000 2.042 160 L HA -0.267 4.074 4.340 0.001 0.000 0.210 160 L C 2.501 179.127 176.870 -0.406 0.000 1.076 160 L CA 1.312 56.006 54.840 -0.244 0.000 0.749 160 L CB -0.531 41.367 42.059 -0.268 0.000 0.893 160 L HN 0.352 nan 8.230 nan 0.000 0.432 161 L N -1.014 119.880 121.223 -0.548 0.000 2.109 161 L HA -0.120 4.221 4.340 0.001 0.000 0.207 161 L C 2.880 179.506 176.870 -0.407 0.000 1.086 161 L CA 0.680 55.131 54.840 -0.648 0.000 0.760 161 L CB -0.445 41.220 42.059 -0.658 0.000 0.910 161 L HN 0.201 nan 8.230 nan 0.000 0.437 162 R N 0.040 120.355 120.500 -0.307 0.000 2.096 162 R HA -0.164 4.176 4.340 0.001 0.000 0.235 162 R C 2.229 178.547 176.300 0.031 0.000 1.127 162 R CA 1.211 57.187 56.100 -0.206 0.000 0.968 162 R CB -0.624 29.387 30.300 -0.483 0.000 0.861 162 R HN 0.392 nan 8.270 nan 0.000 0.440 163 R N 0.337 120.772 120.500 -0.108 0.000 2.073 163 R HA -0.083 4.258 4.340 0.001 0.000 0.234 163 R C 2.141 178.168 176.300 -0.456 0.000 1.134 163 R CA 1.395 57.123 56.100 -0.619 0.000 0.952 163 R CB -0.092 29.430 30.300 -1.297 0.000 0.850 163 R HN -0.008 nan 8.270 nan 0.000 0.433 164 M N 1.102 120.471 119.600 -0.386 0.000 2.106 164 M HA -0.178 4.302 4.480 0.001 0.000 0.259 164 M C 1.953 178.139 176.300 -0.190 0.000 1.068 164 M CA 1.679 56.807 55.300 -0.288 0.000 1.100 164 M CB -1.034 31.340 32.600 -0.376 0.000 1.351 164 M HN 0.275 nan 8.290 nan 0.000 0.404 165 E N 0.008 120.104 120.200 -0.174 0.000 2.051 165 E HA -0.134 4.216 4.350 0.001 0.000 0.192 165 E C 2.114 178.694 176.600 -0.033 0.000 0.991 165 E CA 1.372 57.714 56.400 -0.097 0.000 0.799 165 E CB -0.104 29.539 29.700 -0.096 0.000 0.748 165 E HN 0.507 nan 8.360 nan 0.000 0.449 166 A N 2.089 124.920 122.820 0.019 0.000 1.865 166 A HA -0.201 4.119 4.320 0.001 0.000 0.217 166 A C 2.300 179.915 177.584 0.052 0.000 1.191 166 A CA 1.766 53.861 52.037 0.098 0.000 0.623 166 A CB -1.006 18.154 19.000 0.267 0.000 0.826 166 A HN 0.425 nan 8.150 nan 0.000 0.444 167 I N -3.091 117.480 120.570 0.001 0.000 2.756 167 I HA -0.061 4.110 4.170 0.001 0.000 0.262 167 I C 0.488 176.597 176.117 -0.013 0.000 1.225 167 I CA 0.644 61.940 61.300 -0.007 0.000 1.472 167 I CB -0.418 37.541 38.000 -0.069 0.000 1.094 167 I HN 0.151 nan 8.210 nan 0.000 0.454 168 N N 0.000 118.687 118.700 -0.022 0.000 1.763 168 N HA 0.000 4.740 4.740 0.001 0.000 0.220 168 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 168 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 168 N HN 0.000 nan 8.380 nan 0.000 0.667