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 3mv8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.768 174.900 -0.220 0.000 0.946 1 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 2 S N 0.810 116.327 115.700 -0.306 0.000 2.562 2 S HA 0.705 5.172 4.470 -0.005 0.000 0.275 2 S C -0.724 173.576 174.600 -0.500 0.000 1.281 2 S CA -0.367 57.676 58.200 -0.261 0.000 1.045 2 S CB 0.549 63.665 63.200 -0.140 0.000 0.962 2 S HN 0.500 nan 8.310 nan 0.000 0.503 3 H N 0.370 119.452 119.070 0.020 0.000 2.980 3 H HA 0.640 5.193 4.556 -0.006 0.000 0.367 3 H C -0.578 174.785 175.328 0.057 0.000 1.206 3 H CA -0.667 55.404 56.048 0.038 0.000 1.126 3 H CB 2.030 31.812 29.762 0.034 0.000 1.838 3 H HN 0.703 nan 8.280 nan 0.000 0.552 4 S N 0.991 116.824 115.700 0.221 0.000 2.588 4 S HA 0.616 5.083 4.470 -0.005 0.000 0.275 4 S C -0.745 173.982 174.600 0.211 0.000 1.130 4 S CA -0.964 57.342 58.200 0.177 0.000 0.855 4 S CB 2.789 66.061 63.200 0.121 0.000 1.116 4 S HN 0.604 nan 8.310 nan 0.000 0.472 5 M N 2.079 121.805 119.600 0.211 0.000 2.393 5 M HA 0.669 5.146 4.480 -0.005 0.000 0.316 5 M C -1.514 174.889 176.300 0.172 0.000 1.087 5 M CA -0.381 55.073 55.300 0.257 0.000 0.937 5 M CB 1.482 34.280 32.600 0.331 0.000 1.668 5 M HN 0.761 nan 8.290 nan 0.000 0.438 6 R N 3.679 124.241 120.500 0.102 0.000 2.564 6 R HA 0.381 4.718 4.340 -0.005 0.000 0.284 6 R C -2.159 173.962 176.300 -0.298 0.000 1.031 6 R CA -0.546 55.469 56.100 -0.141 0.000 0.904 6 R CB 1.766 31.907 30.300 -0.265 0.000 1.199 6 R HN 0.738 nan 8.270 nan 0.000 0.443 7 Y N 1.923 121.929 120.300 -0.490 0.000 2.341 7 Y HA 0.437 4.983 4.550 -0.006 0.000 0.337 7 Y C -0.030 175.514 175.900 -0.593 0.000 1.014 7 Y CA -0.407 57.430 58.100 -0.439 0.000 1.111 7 Y CB 1.265 39.336 38.460 -0.649 0.000 1.194 7 Y HN 0.373 nan 8.280 nan 0.000 0.462 8 F N 3.531 123.480 119.950 -0.002 0.000 2.411 8 F HA 0.396 4.920 4.527 -0.005 0.000 0.352 8 F C -0.842 175.044 175.800 0.143 0.000 1.123 8 F CA -1.022 56.985 58.000 0.010 0.000 1.044 8 F CB 0.664 39.669 39.000 0.009 0.000 1.135 8 F HN 0.321 nan 8.300 nan 0.000 0.461 9 Y N 1.040 121.405 120.300 0.107 0.000 2.387 9 Y HA 0.523 5.069 4.550 -0.006 0.000 0.336 9 Y C 0.432 176.296 175.900 -0.060 0.000 1.067 9 Y CA -2.072 55.968 58.100 -0.100 0.000 1.114 9 Y CB 1.775 40.235 38.460 -0.000 0.000 1.208 9 Y HN 0.520 nan 8.280 nan 0.000 0.458 10 T N -0.362 114.142 114.554 -0.082 0.000 2.848 10 T HA 0.878 5.225 4.350 -0.005 0.000 0.285 10 T C -0.817 173.863 174.700 -0.034 0.000 0.995 10 T CA -0.925 61.173 62.100 -0.002 0.000 0.970 10 T CB 1.488 70.347 68.868 -0.015 0.000 0.976 10 T HN 0.786 nan 8.240 nan 0.000 0.441 11 A N 5.335 128.262 122.820 0.179 0.000 2.340 11 A HA 0.735 5.052 4.320 -0.005 0.000 0.297 11 A C -0.148 177.568 177.584 0.220 0.000 1.195 11 A CA -1.047 51.158 52.037 0.281 0.000 0.769 11 A CB 0.468 19.772 19.000 0.508 0.000 1.163 11 A HN 1.153 nan 8.150 nan 0.000 0.472 12 M N 1.885 121.577 119.600 0.154 0.000 2.395 12 M HA 0.686 5.162 4.480 -0.005 0.000 0.307 12 M C -0.238 176.126 176.300 0.106 0.000 1.091 12 M CA -0.470 54.900 55.300 0.118 0.000 0.919 12 M CB 2.058 34.695 32.600 0.062 0.000 1.662 12 M HN 0.527 nan 8.290 nan 0.000 0.440 13 S N 2.467 118.233 115.700 0.110 0.000 2.601 13 S HA 0.671 5.138 4.470 -0.005 0.000 0.271 13 S C -0.240 174.388 174.600 0.046 0.000 1.305 13 S CA -0.917 57.338 58.200 0.092 0.000 1.022 13 S CB 0.783 64.057 63.200 0.123 0.000 0.940 13 S HN 0.807 nan 8.310 nan 0.000 0.525 14 R N 0.472 120.995 120.500 0.038 0.000 2.720 14 R HA 0.605 4.941 4.340 -0.005 0.000 0.272 14 R C -3.002 173.305 176.300 0.011 0.000 0.991 14 R CA -2.672 53.437 56.100 0.015 0.000 1.010 14 R CB -1.212 29.097 30.300 0.016 0.000 1.141 14 R HN 0.401 nan 8.270 nan 0.000 0.494 15 P HA 0.043 nan 4.420 nan 0.000 0.268 15 P C 0.881 178.185 177.300 0.007 0.000 1.208 15 P CA 1.111 64.209 63.100 -0.003 0.000 0.777 15 P CB 0.388 32.081 31.700 -0.011 0.000 0.875 16 G N 2.182 110.988 108.800 0.010 0.000 2.889 16 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.308 16 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.308 16 G C -0.038 174.874 174.900 0.020 0.000 1.248 16 G CA 0.514 45.622 45.100 0.013 0.000 0.982 16 G HN 0.774 nan 8.290 nan 0.000 0.571 17 R N 0.802 121.314 120.500 0.019 0.000 2.470 17 R HA 0.445 4.782 4.340 -0.005 0.000 0.354 17 R C 0.462 176.775 176.300 0.023 0.000 1.058 17 R CA 0.615 56.729 56.100 0.023 0.000 1.183 17 R CB -0.289 30.023 30.300 0.020 0.000 1.398 17 R HN 1.448 nan 8.270 nan 0.000 0.679 18 G N 0.576 109.390 108.800 0.023 0.000 2.599 18 G HA2 0.193 4.150 3.960 -0.005 0.000 0.264 18 G HA3 0.193 4.150 3.960 -0.005 0.000 0.264 18 G C -0.548 174.372 174.900 0.032 0.000 1.200 18 G CA -0.496 44.618 45.100 0.023 0.000 0.896 18 G HN 0.294 nan 8.290 nan 0.000 0.536 19 E N 1.012 121.232 120.200 0.033 0.000 2.415 19 E HA 0.097 4.444 4.350 -0.005 0.000 0.260 19 E C -1.960 174.675 176.600 0.057 0.000 1.016 19 E CA -0.956 55.471 56.400 0.044 0.000 0.924 19 E CB 0.644 30.369 29.700 0.041 0.000 0.961 19 E HN 0.142 nan 8.360 nan 0.000 0.459 20 P HA 0.009 nan 4.420 nan 0.000 0.269 20 P C -0.805 176.566 177.300 0.118 0.000 1.209 20 P CA 0.085 63.245 63.100 0.100 0.000 0.776 20 P CB 0.536 32.312 31.700 0.127 0.000 0.876 21 R N 2.901 123.468 120.500 0.111 0.000 2.297 21 R HA 0.439 4.776 4.340 -0.005 0.000 0.308 21 R C -1.240 175.162 176.300 0.170 0.000 1.029 21 R CA -0.548 55.618 56.100 0.110 0.000 0.929 21 R CB 0.139 30.466 30.300 0.045 0.000 1.046 21 R HN 0.363 nan 8.270 nan 0.000 0.461 22 F N 6.195 126.169 119.950 0.040 0.000 2.426 22 F HA 0.506 5.030 4.527 -0.004 0.000 0.348 22 F C -1.082 174.735 175.800 0.028 0.000 1.124 22 F CA -0.738 57.268 58.000 0.011 0.000 1.008 22 F CB 0.856 39.846 39.000 -0.015 0.000 1.139 22 F HN 0.366 nan 8.300 nan 0.000 0.452 23 I N 5.566 125.730 120.570 -0.677 0.000 2.465 23 I HA 0.642 4.809 4.170 -0.005 0.000 0.291 23 I C -0.715 174.898 176.117 -0.839 0.000 1.014 23 I CA -0.867 60.116 61.300 -0.528 0.000 1.093 23 I CB 1.941 39.786 38.000 -0.259 0.000 1.267 23 I HN 0.740 nan 8.210 nan 0.000 0.431 24 A N 6.251 128.690 122.820 -0.635 0.000 2.331 24 A HA 0.837 5.154 4.320 -0.005 0.000 0.320 24 A C -0.765 176.691 177.584 -0.213 0.000 1.138 24 A CA -0.569 51.146 52.037 -0.536 0.000 0.790 24 A CB 1.420 19.667 19.000 -1.256 0.000 1.206 24 A HN 0.583 nan 8.150 nan 0.000 0.470 25 V N 0.290 120.218 119.914 0.024 0.000 2.656 25 V HA 0.952 5.069 4.120 -0.005 0.000 0.307 25 V C 0.158 176.315 176.094 0.106 0.000 1.051 25 V CA -0.090 62.236 62.300 0.043 0.000 0.893 25 V CB 1.327 33.203 31.823 0.088 0.000 0.999 25 V HN 1.310 nan 8.190 nan 0.000 0.426 26 G N 2.804 111.441 108.800 -0.271 0.000 2.388 26 G HA2 0.690 4.647 3.960 -0.005 0.000 0.330 26 G HA3 0.690 4.647 3.960 -0.005 0.000 0.330 26 G C -1.852 172.732 174.900 -0.527 0.000 1.142 26 G CA -0.681 43.969 45.100 -0.750 0.000 0.908 26 G HN 0.730 nan 8.290 nan 0.000 0.473 27 Y N 0.458 120.736 120.300 -0.037 0.000 2.457 27 Y HA 0.433 4.980 4.550 -0.005 0.000 0.343 27 Y C -0.255 175.947 175.900 0.503 0.000 0.994 27 Y CA -0.719 57.587 58.100 0.343 0.000 1.031 27 Y CB 2.951 41.598 38.460 0.312 0.000 1.246 27 Y HN 0.372 nan 8.280 nan 0.000 0.449 28 V N 5.072 125.383 119.914 0.661 0.000 2.328 28 V HA 0.247 4.364 4.120 -0.005 0.000 0.278 28 V C -0.162 176.195 176.094 0.440 0.000 1.021 28 V CA -0.622 61.939 62.300 0.436 0.000 0.838 28 V CB 0.608 32.572 31.823 0.234 0.000 0.999 28 V HN 0.998 nan 8.190 nan 0.000 0.447 29 D N 3.378 123.997 120.400 0.365 0.000 3.927 29 D HA -0.250 4.387 4.640 -0.005 0.000 0.142 29 D C 0.633 177.154 176.300 0.369 0.000 0.830 29 D CA 1.862 56.045 54.000 0.306 0.000 1.091 29 D CB -0.341 40.638 40.800 0.299 0.000 0.495 29 D HN 0.668 nan 8.370 nan 0.000 0.489 30 D N 0.757 121.399 120.400 0.403 0.000 2.388 30 D HA 0.125 4.762 4.640 -0.005 0.000 0.221 30 D C -0.297 176.427 176.300 0.707 0.000 1.133 30 D CA 0.399 54.704 54.000 0.507 0.000 0.831 30 D CB 0.192 41.217 40.800 0.376 0.000 0.962 30 D HN 0.074 nan 8.370 nan 0.000 0.502 31 T N 1.106 116.050 114.554 0.651 0.000 2.821 31 T HA 0.146 4.492 4.350 -0.005 0.000 0.307 31 T C 0.215 175.033 174.700 0.196 0.000 1.034 31 T CA -0.483 61.891 62.100 0.458 0.000 0.953 31 T CB 2.016 71.190 68.868 0.510 0.000 0.968 31 T HN -0.006 nan 8.240 nan 0.000 0.462 32 Q N 2.363 121.971 119.800 -0.320 0.000 2.349 32 Q HA 0.183 4.520 4.340 -0.005 0.000 0.287 32 Q C 0.018 175.870 176.000 -0.247 0.000 1.044 32 Q CA 0.402 55.721 55.803 -0.807 0.000 0.918 32 Q CB 0.277 28.560 28.738 -0.759 0.000 1.242 32 Q HN 0.858 nan 8.270 nan 0.000 0.405 33 F N 1.632 121.350 119.950 -0.387 0.000 2.912 33 F HA 0.303 4.827 4.527 -0.005 0.000 0.357 33 F C -0.732 174.951 175.800 -0.196 0.000 1.003 33 F CA -0.459 57.302 58.000 -0.399 0.000 1.132 33 F CB 0.469 39.112 39.000 -0.596 0.000 1.055 33 F HN 0.200 nan 8.300 nan 0.000 0.572 34 V N -0.134 119.408 119.914 -0.621 0.000 3.049 34 V HA 0.744 4.861 4.120 -0.005 0.000 0.309 34 V C -1.014 174.980 176.094 -0.167 0.000 1.148 34 V CA -1.143 61.022 62.300 -0.225 0.000 0.990 34 V CB 1.933 33.710 31.823 -0.077 0.000 1.039 34 V HN 0.449 nan 8.190 nan 0.000 0.430 35 R N 2.144 122.634 120.500 -0.017 0.000 2.604 35 R HA 0.721 5.058 4.340 -0.005 0.000 0.281 35 R C -2.422 173.921 176.300 0.071 0.000 1.020 35 R CA -0.578 55.502 56.100 -0.033 0.000 0.899 35 R CB 2.355 32.605 30.300 -0.083 0.000 1.205 35 R HN 0.924 nan 8.270 nan 0.000 0.450 36 F N 3.265 123.112 119.950 -0.172 0.000 2.547 36 F HA 0.438 4.961 4.527 -0.006 0.000 0.316 36 F C -1.482 174.220 175.800 -0.162 0.000 1.121 36 F CA -0.586 57.345 58.000 -0.115 0.000 0.911 36 F CB 1.942 40.885 39.000 -0.095 0.000 1.179 36 F HN 0.493 nan 8.300 nan 0.000 0.443 37 D N 3.036 123.016 120.400 -0.700 0.000 2.620 37 D HA 0.166 4.802 4.640 -0.005 0.000 0.252 37 D C 0.439 176.334 176.300 -0.675 0.000 1.207 37 D CA -0.160 53.553 54.000 -0.477 0.000 0.884 37 D CB 2.039 42.669 40.800 -0.282 0.000 1.262 37 D HN 0.536 nan 8.370 nan 0.000 0.552 38 S N 2.423 117.939 115.700 -0.306 0.000 2.507 38 S HA -0.119 4.348 4.470 -0.005 0.000 0.235 38 S C 0.742 175.295 174.600 -0.079 0.000 0.988 38 S CA 0.157 58.305 58.200 -0.087 0.000 0.944 38 S CB 0.015 63.389 63.200 0.290 0.000 0.762 38 S HN 0.388 nan 8.310 nan 0.000 0.526 39 D N 2.126 122.464 120.400 -0.103 0.000 2.517 39 D HA 0.661 5.298 4.640 -0.005 0.000 0.220 39 D C -0.240 176.004 176.300 -0.093 0.000 1.158 39 D CA 0.172 54.132 54.000 -0.068 0.000 0.992 39 D CB 0.190 40.959 40.800 -0.050 0.000 1.058 39 D HN 0.528 nan 8.370 nan 0.000 0.516 40 A N 1.123 123.892 122.820 -0.085 0.000 2.566 40 A HA 0.617 4.933 4.320 -0.005 0.000 0.290 40 A C 0.569 178.123 177.584 -0.050 0.000 1.071 40 A CA -0.048 51.941 52.037 -0.080 0.000 0.658 40 A CB 0.457 19.385 19.000 -0.121 0.000 1.285 40 A HN 0.209 nan 8.150 nan 0.000 0.427 41 A N 0.143 122.939 122.820 -0.039 0.000 1.873 41 A HA 0.342 4.659 4.320 -0.005 0.000 0.215 41 A C 0.987 178.563 177.584 -0.012 0.000 1.186 41 A CA 2.053 54.078 52.037 -0.020 0.000 0.616 41 A CB -0.273 18.716 19.000 -0.018 0.000 0.823 41 A HN 1.369 nan 8.150 nan 0.000 0.442 42 S N 1.340 117.027 115.700 -0.022 0.000 2.259 42 S HA 0.431 4.898 4.470 -0.005 0.000 0.181 42 S C -2.868 171.717 174.600 -0.025 0.000 1.589 42 S CA -1.097 57.100 58.200 -0.005 0.000 1.234 42 S CB 1.176 64.376 63.200 -0.000 0.000 1.119 42 S HN 0.408 nan 8.310 nan 0.000 0.458 43 P HA 0.408 nan 4.420 nan 0.000 0.276 43 P C -0.595 176.704 177.300 -0.002 0.000 1.230 43 P CA -0.453 62.550 63.100 -0.161 0.000 0.776 43 P CB 0.838 32.322 31.700 -0.360 0.000 0.888 44 R N 0.644 121.119 120.500 -0.041 0.000 2.725 44 R HA 0.416 4.752 4.340 -0.005 0.000 0.277 44 R C -0.353 176.074 176.300 0.211 0.000 0.987 44 R CA -0.733 55.457 56.100 0.150 0.000 0.901 44 R CB 1.801 32.134 30.300 0.055 0.000 1.207 44 R HN 0.361 nan 8.270 nan 0.000 0.463 45 T N 2.269 117.091 114.554 0.447 0.000 2.916 45 T HA 0.087 4.433 4.350 -0.005 0.000 0.303 45 T C -0.103 174.717 174.700 0.200 0.000 1.025 45 T CA 0.176 62.566 62.100 0.483 0.000 1.142 45 T CB 0.434 69.698 68.868 0.660 0.000 0.947 45 T HN 0.399 nan 8.240 nan 0.000 0.544 46 E N 3.470 123.742 120.200 0.121 0.000 2.238 46 E HA 0.352 4.698 4.350 -0.005 0.000 0.267 46 E C -2.488 174.105 176.600 -0.011 0.000 0.887 46 E CA -2.450 53.889 56.400 -0.102 0.000 0.769 46 E CB 1.871 31.506 29.700 -0.108 0.000 1.187 46 E HN 0.355 nan 8.360 nan 0.000 0.416 47 P HA 0.137 nan 4.420 nan 0.000 0.275 47 P C -0.217 177.053 177.300 -0.050 0.000 1.228 47 P CA -0.292 62.852 63.100 0.072 0.000 0.786 47 P CB 1.110 32.818 31.700 0.013 0.000 0.927 48 R N 0.555 121.003 120.500 -0.086 0.000 2.531 48 R HA 0.452 4.789 4.340 -0.005 0.000 0.316 48 R C 0.135 176.310 176.300 -0.208 0.000 0.955 48 R CA -0.155 55.856 56.100 -0.149 0.000 1.120 48 R CB 0.813 31.007 30.300 -0.177 0.000 1.361 48 R HN 0.562 nan 8.270 nan 0.000 0.534 49 A N 1.311 123.940 122.820 -0.317 0.000 2.449 49 A HA 0.576 4.893 4.320 -0.005 0.000 0.302 49 A C -2.103 175.173 177.584 -0.514 0.000 1.048 49 A CA -1.306 50.407 52.037 -0.540 0.000 0.708 49 A CB 1.869 20.214 19.000 -1.092 0.000 1.274 49 A HN -0.199 nan 8.150 nan 0.000 0.410 50 P HA -0.158 nan 4.420 nan 0.000 0.216 50 P C 1.220 178.481 177.300 -0.065 0.000 1.150 50 P CA 1.564 64.583 63.100 -0.135 0.000 0.837 50 P CB -0.165 31.524 31.700 -0.017 0.000 0.786 51 W N -1.048 120.276 121.300 0.039 0.000 2.937 51 W HA 0.152 4.809 4.660 -0.006 0.000 0.245 51 W C 1.233 177.776 176.519 0.041 0.000 1.306 51 W CA -0.281 57.082 57.345 0.030 0.000 1.470 51 W CB -1.198 28.262 29.460 0.001 0.000 1.132 51 W HN -0.115 nan 8.180 nan 0.000 0.675 52 I N 1.409 121.958 120.570 -0.036 0.000 3.783 52 I HA -0.021 4.145 4.170 -0.005 0.000 0.310 52 I C 2.207 178.487 176.117 0.271 0.000 1.274 52 I CA 0.729 62.075 61.300 0.078 0.000 1.294 52 I CB -0.159 37.822 38.000 -0.032 0.000 1.051 52 I HN -0.151 nan 8.210 nan 0.000 0.435 53 E N 0.451 120.783 120.200 0.219 0.000 2.204 53 E HA -0.298 4.049 4.350 -0.005 0.000 0.195 53 E C 1.770 178.538 176.600 0.280 0.000 0.990 53 E CA 1.381 57.938 56.400 0.263 0.000 0.821 53 E CB -0.203 29.563 29.700 0.110 0.000 0.750 53 E HN 0.716 nan 8.360 nan 0.000 0.477 54 Q N 1.092 121.019 119.800 0.211 0.000 2.364 54 Q HA -0.047 4.289 4.340 -0.005 0.000 0.207 54 Q C 0.219 176.327 176.000 0.180 0.000 0.970 54 Q CA 0.574 56.481 55.803 0.175 0.000 0.888 54 Q CB -0.021 28.799 28.738 0.138 0.000 0.951 54 Q HN 0.018 nan 8.270 nan 0.000 0.469 55 E N 1.962 122.265 120.200 0.172 0.000 2.376 55 E HA 0.160 4.507 4.350 -0.005 0.000 0.266 55 E C 0.261 177.018 176.600 0.262 0.000 1.009 55 E CA 0.520 56.938 56.400 0.030 0.000 0.902 55 E CB 0.725 30.079 29.700 -0.577 0.000 0.972 55 E HN 0.375 nan 8.360 nan 0.000 0.439 56 G N 3.372 112.301 108.800 0.215 0.000 2.634 56 G HA2 0.129 4.086 3.960 -0.005 0.000 0.255 56 G HA3 0.129 4.086 3.960 -0.005 0.000 0.255 56 G C -1.319 173.822 174.900 0.401 0.000 1.205 56 G CA -0.909 44.362 45.100 0.285 0.000 0.884 56 G HN 0.312 nan 8.290 nan 0.000 0.549 57 P HA -0.124 nan 4.420 nan 0.000 0.216 57 P C 1.169 178.650 177.300 0.301 0.000 1.150 57 P CA 1.328 64.652 63.100 0.373 0.000 0.837 57 P CB 0.291 32.124 31.700 0.222 0.000 0.786 58 E N -1.221 119.110 120.200 0.219 0.000 2.077 58 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 58 E C 2.164 178.841 176.600 0.128 0.000 0.989 58 E CA 0.850 57.343 56.400 0.155 0.000 0.800 58 E CB -0.724 29.058 29.700 0.137 0.000 0.746 58 E HN 0.267 nan 8.360 nan 0.000 0.452 59 Y N -0.061 120.236 120.300 -0.005 0.000 2.128 59 Y HA -0.289 4.257 4.550 -0.006 0.000 0.284 59 Y C 1.624 177.386 175.900 -0.230 0.000 1.154 59 Y CA 1.834 59.819 58.100 -0.191 0.000 1.149 59 Y CB -0.463 37.798 38.460 -0.333 0.000 0.976 59 Y HN 0.083 nan 8.280 nan 0.000 0.505 60 W N 0.492 121.850 121.300 0.097 0.000 2.358 60 W HA -0.136 4.521 4.660 -0.006 0.000 0.303 60 W C 2.319 178.799 176.519 -0.065 0.000 1.208 60 W CA 1.347 58.694 57.345 0.003 0.000 1.274 60 W CB -0.634 28.904 29.460 0.131 0.000 1.138 60 W HN 0.146 nan 8.180 nan 0.000 0.515 61 D N -0.060 120.441 120.400 0.167 0.000 2.117 61 D HA -0.148 4.489 4.640 -0.005 0.000 0.198 61 D C 2.135 178.399 176.300 -0.061 0.000 0.982 61 D CA 1.339 55.380 54.000 0.069 0.000 0.828 61 D CB -0.036 40.807 40.800 0.072 0.000 0.967 61 D HN -0.056 nan 8.370 nan 0.000 0.464 62 R N 0.094 120.515 120.500 -0.132 0.000 2.096 62 R HA -0.124 4.212 4.340 -0.005 0.000 0.240 62 R C 2.232 178.298 176.300 -0.389 0.000 1.139 62 R CA 1.347 57.307 56.100 -0.232 0.000 0.952 62 R CB -0.436 29.721 30.300 -0.239 0.000 0.854 62 R HN 0.387 nan 8.270 nan 0.000 0.436 63 N N -0.292 118.116 118.700 -0.487 0.000 2.043 63 N HA -0.145 4.592 4.740 -0.005 0.000 0.193 63 N C 1.718 176.831 175.510 -0.662 0.000 1.037 63 N CA 2.003 54.648 53.050 -0.675 0.000 0.851 63 N CB -0.279 37.958 38.487 -0.416 0.000 1.027 63 N HN 0.211 nan 8.380 nan 0.000 0.422 64 T N 1.948 116.384 114.554 -0.197 0.000 2.720 64 T HA -0.120 4.226 4.350 -0.005 0.000 0.268 64 T C 1.887 176.475 174.700 -0.188 0.000 1.037 64 T CA 1.073 63.154 62.100 -0.031 0.000 1.144 64 T CB -0.152 68.822 68.868 0.176 0.000 0.864 64 T HN 0.215 nan 8.240 nan 0.000 0.444 65 Q N 0.450 120.133 119.800 -0.196 0.000 2.124 65 Q HA 0.076 4.413 4.340 -0.005 0.000 0.202 65 Q C 2.415 178.243 176.000 -0.286 0.000 0.977 65 Q CA 1.033 56.725 55.803 -0.185 0.000 0.850 65 Q CB -0.617 28.039 28.738 -0.136 0.000 0.901 65 Q HN 0.546 nan 8.270 nan 0.000 0.429 66 I N -0.045 120.260 120.570 -0.443 0.000 2.179 66 I HA -0.264 3.902 4.170 -0.005 0.000 0.242 66 I C 1.764 177.591 176.117 -0.484 0.000 1.088 66 I CA 1.118 62.120 61.300 -0.497 0.000 1.357 66 I CB -0.260 37.340 38.000 -0.666 0.000 1.051 66 I HN 0.056 nan 8.210 nan 0.000 0.409 67 F N 0.998 120.624 119.950 -0.539 0.000 2.259 67 F HA -0.090 4.434 4.527 -0.004 0.000 0.298 67 F C 2.364 177.641 175.800 -0.873 0.000 1.088 67 F CA 0.923 58.399 58.000 -0.873 0.000 1.358 67 F CB -0.932 37.203 39.000 -1.442 0.000 1.040 67 F HN -0.053 nan 8.300 nan 0.000 0.505 68 K N -0.387 119.774 120.400 -0.399 0.000 2.103 68 K HA -0.077 4.240 4.320 -0.005 0.000 0.204 68 K C 1.968 178.478 176.600 -0.150 0.000 1.052 68 K CA 1.683 57.898 56.287 -0.119 0.000 0.945 68 K CB -0.455 32.052 32.500 0.012 0.000 0.722 68 K HN 0.170 nan 8.250 nan 0.000 0.443 69 T N 1.439 115.874 114.554 -0.198 0.000 2.777 69 T HA -0.077 4.270 4.350 -0.005 0.000 0.266 69 T C 1.504 176.081 174.700 -0.205 0.000 1.040 69 T CA 1.236 63.238 62.100 -0.162 0.000 1.141 69 T CB -0.240 68.540 68.868 -0.147 0.000 0.868 69 T HN 0.167 nan 8.240 nan 0.000 0.444 70 N N 1.022 119.503 118.700 -0.365 0.000 2.149 70 N HA -0.077 4.660 4.740 -0.005 0.000 0.188 70 N C 2.041 177.173 175.510 -0.629 0.000 1.019 70 N CA 1.282 54.017 53.050 -0.525 0.000 0.857 70 N CB -0.950 36.853 38.487 -1.139 0.000 0.997 70 N HN 0.341 nan 8.380 nan 0.000 0.426 71 T N 0.988 115.149 114.554 -0.656 0.000 2.665 71 T HA -0.242 4.105 4.350 -0.005 0.000 0.268 71 T C 1.855 176.516 174.700 -0.065 0.000 1.035 71 T CA 1.523 63.469 62.100 -0.256 0.000 1.151 71 T CB -0.252 68.628 68.868 0.021 0.000 0.862 71 T HN 0.389 nan 8.240 nan 0.000 0.438 72 Q N 0.250 120.012 119.800 -0.064 0.000 1.993 72 Q HA -0.154 4.183 4.340 -0.005 0.000 0.202 72 Q C 2.624 178.625 176.000 0.002 0.000 0.984 72 Q CA 2.109 57.902 55.803 -0.016 0.000 0.837 72 Q CB -0.271 28.451 28.738 -0.028 0.000 0.902 72 Q HN 0.705 nan 8.270 nan 0.000 0.423 73 T N -2.123 112.429 114.554 -0.004 0.000 2.904 73 T HA -0.135 4.212 4.350 -0.005 0.000 0.267 73 T C 1.534 176.238 174.700 0.006 0.000 1.059 73 T CA 1.049 63.146 62.100 -0.005 0.000 1.137 73 T CB -0.550 68.301 68.868 -0.028 0.000 0.879 73 T HN 0.350 nan 8.240 nan 0.000 0.467 74 Y N 1.504 121.764 120.300 -0.066 0.000 2.439 74 Y HA 0.224 4.770 4.550 -0.006 0.000 0.292 74 Y C 2.817 178.747 175.900 0.051 0.000 1.130 74 Y CA 0.359 58.473 58.100 0.024 0.000 1.254 74 Y CB -0.345 38.153 38.460 0.064 0.000 1.000 74 Y HN 0.177 nan 8.280 nan 0.000 0.554 75 R N 0.614 121.202 120.500 0.147 0.000 2.066 75 R HA -0.193 4.144 4.340 -0.005 0.000 0.232 75 R C 2.139 178.461 176.300 0.037 0.000 1.131 75 R CA 1.786 57.943 56.100 0.094 0.000 0.955 75 R CB -0.241 30.101 30.300 0.070 0.000 0.851 75 R HN 0.380 nan 8.270 nan 0.000 0.432 76 E N -0.176 120.027 120.200 0.004 0.000 2.106 76 E HA -0.129 4.218 4.350 -0.005 0.000 0.192 76 E C 1.787 178.345 176.600 -0.071 0.000 0.984 76 E CA 1.384 57.764 56.400 -0.033 0.000 0.806 76 E CB 0.098 29.776 29.700 -0.036 0.000 0.750 76 E HN 0.312 nan 8.360 nan 0.000 0.458 77 S N 0.814 116.467 115.700 -0.078 0.000 2.370 77 S HA -0.156 4.310 4.470 -0.005 0.000 0.226 77 S C 1.971 176.494 174.600 -0.128 0.000 1.033 77 S CA 0.869 58.996 58.200 -0.120 0.000 1.011 77 S CB -0.216 62.883 63.200 -0.169 0.000 0.852 77 S HN 0.247 nan 8.310 nan 0.000 0.457 78 L N 0.942 122.148 121.223 -0.028 0.000 2.083 78 L HA -0.108 4.229 4.340 -0.005 0.000 0.209 78 L C 2.683 179.515 176.870 -0.063 0.000 1.083 78 L CA 1.331 56.179 54.840 0.013 0.000 0.752 78 L CB -0.361 41.770 42.059 0.120 0.000 0.899 78 L HN 0.246 nan 8.230 nan 0.000 0.433 79 R N 0.042 120.497 120.500 -0.076 0.000 2.075 79 R HA -0.152 4.184 4.340 -0.005 0.000 0.232 79 R C 2.142 178.299 176.300 -0.237 0.000 1.126 79 R CA 1.507 57.542 56.100 -0.108 0.000 0.963 79 R CB -0.081 30.175 30.300 -0.072 0.000 0.858 79 R HN 0.348 nan 8.270 nan 0.000 0.435 80 N N 0.688 119.195 118.700 -0.320 0.000 2.069 80 N HA -0.170 4.566 4.740 -0.005 0.000 0.191 80 N C 1.604 176.463 175.510 -1.084 0.000 1.031 80 N CA 1.085 53.765 53.050 -0.617 0.000 0.852 80 N CB -0.317 37.881 38.487 -0.483 0.000 1.018 80 N HN 0.165 nan 8.380 nan 0.000 0.423 81 L N 1.456 122.221 121.223 -0.763 0.000 2.046 81 L HA -0.050 4.287 4.340 -0.005 0.000 0.208 81 L C 2.300 178.923 176.870 -0.411 0.000 1.077 81 L CA 1.265 55.673 54.840 -0.720 0.000 0.747 81 L CB -1.067 40.422 42.059 -0.948 0.000 0.896 81 L HN 0.216 nan 8.230 nan 0.000 0.432 82 R N -0.533 119.803 120.500 -0.273 0.000 2.094 82 R HA -0.194 4.143 4.340 -0.005 0.000 0.239 82 R C 2.206 178.445 176.300 -0.103 0.000 1.137 82 R CA 1.598 57.625 56.100 -0.120 0.000 0.943 82 R CB -0.778 29.483 30.300 -0.065 0.000 0.850 82 R HN 0.478 nan 8.270 nan 0.000 0.433 83 G N 0.146 108.816 108.800 -0.217 0.000 2.446 83 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.217 83 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.217 83 G C 1.009 175.862 174.900 -0.078 0.000 1.168 83 G CA 0.788 45.791 45.100 -0.161 0.000 0.771 83 G HN 0.266 nan 8.290 nan 0.000 0.551 84 Y N -0.244 119.949 120.300 -0.180 0.000 2.165 84 Y HA -0.062 4.484 4.550 -0.006 0.000 0.286 84 Y C 2.021 177.688 175.900 -0.389 0.000 1.155 84 Y CA 0.275 58.174 58.100 -0.335 0.000 1.164 84 Y CB -0.850 37.301 38.460 -0.515 0.000 0.978 84 Y HN 0.318 nan 8.280 nan 0.000 0.513 85 Y N -0.284 120.063 120.300 0.078 0.000 2.524 85 Y HA 0.167 4.716 4.550 -0.002 0.000 0.266 85 Y C 0.250 176.173 175.900 0.038 0.000 1.180 85 Y CA -0.828 57.310 58.100 0.063 0.000 1.244 85 Y CB -0.875 37.634 38.460 0.081 0.000 1.125 85 Y HN 0.081 nan 8.280 nan 0.000 0.524 86 N N 0.931 119.698 118.700 0.112 0.000 2.716 86 N HA -0.246 4.490 4.740 -0.005 0.000 0.250 86 N C -0.863 174.701 175.510 0.090 0.000 1.033 86 N CA 0.747 53.843 53.050 0.076 0.000 0.727 86 N CB -1.111 37.415 38.487 0.066 0.000 0.950 86 N HN 0.507 nan 8.380 nan 0.000 0.541 87 Q N -0.209 119.645 119.800 0.090 0.000 2.230 87 Q HA 0.536 4.873 4.340 -0.005 0.000 0.253 87 Q C 0.398 176.457 176.000 0.098 0.000 0.919 87 Q CA -0.716 55.151 55.803 0.107 0.000 0.908 87 Q CB 1.339 30.127 28.738 0.083 0.000 1.245 87 Q HN 0.425 nan 8.270 nan 0.000 0.437 88 S N 0.899 116.668 115.700 0.115 0.000 2.641 88 S HA 0.131 4.597 4.470 -0.005 0.000 0.261 88 S C 0.809 175.469 174.600 0.101 0.000 1.257 88 S CA -0.655 57.597 58.200 0.087 0.000 0.983 88 S CB 0.779 64.020 63.200 0.068 0.000 0.990 88 S HN 0.603 nan 8.310 nan 0.000 0.572 89 E N 0.573 120.814 120.200 0.068 0.000 2.110 89 E HA -0.046 4.301 4.350 -0.005 0.000 0.193 89 E C 0.799 177.438 176.600 0.063 0.000 0.988 89 E CA 1.395 57.832 56.400 0.063 0.000 0.804 89 E CB -0.289 29.435 29.700 0.039 0.000 0.745 89 E HN 0.760 nan 8.360 nan 0.000 0.458 90 A N -0.061 122.789 122.820 0.049 0.000 3.105 90 A HA 0.533 4.850 4.320 -0.005 0.000 0.336 90 A C 0.260 177.846 177.584 0.003 0.000 1.042 90 A CA 0.121 52.172 52.037 0.023 0.000 0.851 90 A CB 0.318 19.327 19.000 0.014 0.000 1.068 90 A HN 0.081 nan 8.150 nan 0.000 0.477 91 G N 0.105 108.892 108.800 -0.022 0.000 2.953 91 G HA2 0.116 4.072 3.960 -0.005 0.000 0.203 91 G HA3 0.116 4.072 3.960 -0.005 0.000 0.203 91 G C -0.264 174.592 174.900 -0.073 0.000 1.094 91 G CA 0.097 45.202 45.100 0.008 0.000 1.016 91 G HN 1.393 nan 8.290 nan 0.000 0.535 92 S N 1.008 116.529 115.700 -0.298 0.000 2.552 92 S HA 0.811 5.278 4.470 -0.005 0.000 0.314 92 S C -0.186 174.090 174.600 -0.539 0.000 1.099 92 S CA -0.650 57.391 58.200 -0.265 0.000 1.070 92 S CB 0.729 63.827 63.200 -0.170 0.000 0.998 92 S HN 0.514 nan 8.310 nan 0.000 0.474 93 H N 2.790 121.849 119.070 -0.018 0.000 2.946 93 H HA 0.573 5.126 4.556 -0.004 0.000 0.365 93 H C -1.046 174.260 175.328 -0.036 0.000 1.197 93 H CA -0.709 55.290 56.048 -0.082 0.000 1.131 93 H CB 1.912 31.655 29.762 -0.032 0.000 1.849 93 H HN 0.623 nan 8.280 nan 0.000 0.555 94 I N 2.121 122.704 120.570 0.023 0.000 2.571 94 I HA 0.312 4.479 4.170 -0.005 0.000 0.289 94 I C -1.122 175.083 176.117 0.147 0.000 1.115 94 I CA -0.601 60.744 61.300 0.076 0.000 1.045 94 I CB 1.263 39.277 38.000 0.024 0.000 1.238 94 I HN 0.380 nan 8.210 nan 0.000 0.424 95 I N 7.236 127.971 120.570 0.275 0.000 2.331 95 I HA 0.324 4.491 4.170 -0.005 0.000 0.292 95 I C -0.321 175.982 176.117 0.310 0.000 0.998 95 I CA -0.300 61.203 61.300 0.339 0.000 1.267 95 I CB 1.387 39.639 38.000 0.420 0.000 1.386 95 I HN 0.531 nan 8.210 nan 0.000 0.476 96 Q N 6.152 126.123 119.800 0.285 0.000 2.337 96 Q HA 0.628 4.964 4.340 -0.005 0.000 0.266 96 Q C -0.800 175.393 176.000 0.321 0.000 1.023 96 Q CA -0.870 55.096 55.803 0.272 0.000 0.829 96 Q CB 3.100 31.960 28.738 0.203 0.000 1.306 96 Q HN 0.479 nan 8.270 nan 0.000 0.449 97 R N 2.837 123.531 120.500 0.323 0.000 2.604 97 R HA 0.582 4.919 4.340 -0.005 0.000 0.281 97 R C -1.580 174.789 176.300 0.115 0.000 1.020 97 R CA -0.412 55.864 56.100 0.293 0.000 0.899 97 R CB 1.336 31.889 30.300 0.422 0.000 1.205 97 R HN 0.732 nan 8.270 nan 0.000 0.450 98 M N 3.078 122.711 119.600 0.054 0.000 2.327 98 M HA 0.524 5.001 4.480 -0.005 0.000 0.298 98 M C -1.625 174.656 176.300 -0.031 0.000 1.065 98 M CA -0.994 54.170 55.300 -0.227 0.000 0.916 98 M CB 2.093 34.402 32.600 -0.484 0.000 1.630 98 M HN 0.610 nan 8.290 nan 0.000 0.442 99 Y N -0.101 120.103 120.300 -0.161 0.000 2.625 99 Y HA 1.003 5.549 4.550 -0.006 0.000 0.338 99 Y C -0.447 175.528 175.900 0.124 0.000 1.123 99 Y CA -0.286 57.835 58.100 0.034 0.000 1.046 99 Y CB 1.455 39.955 38.460 0.067 0.000 1.299 99 Y HN 1.215 nan 8.280 nan 0.000 0.464 100 G N -0.571 108.494 108.800 0.441 0.000 2.356 100 G HA2 0.407 4.364 3.960 -0.005 0.000 0.288 100 G HA3 0.407 4.364 3.960 -0.005 0.000 0.288 100 G C -1.698 173.415 174.900 0.357 0.000 1.302 100 G CA -0.531 44.807 45.100 0.396 0.000 0.887 100 G HN 1.618 nan 8.290 nan 0.000 0.521 101 c N -0.574 118.186 118.600 0.268 0.000 2.563 101 c HA 0.857 5.424 4.570 -0.005 0.000 0.314 101 c C -1.080 173.122 174.090 0.187 0.000 1.199 101 c CA -1.344 55.109 56.329 0.206 0.000 1.564 101 c CB 1.443 44.016 42.510 0.105 0.000 2.173 101 c HN 0.677 nan 8.230 nan 0.000 0.485 102 D N 2.268 122.775 120.400 0.178 0.000 2.217 102 D HA 0.633 5.270 4.640 -0.005 0.000 0.243 102 D C -0.423 175.933 176.300 0.093 0.000 1.054 102 D CA 0.008 54.094 54.000 0.143 0.000 0.838 102 D CB 1.675 42.577 40.800 0.171 0.000 1.162 102 D HN 0.595 nan 8.370 nan 0.000 0.472 103 L N 1.353 122.630 121.223 0.090 0.000 2.329 103 L HA 0.575 4.912 4.340 -0.005 0.000 0.279 103 L C 1.230 178.128 176.870 0.046 0.000 1.014 103 L CA -0.902 53.978 54.840 0.068 0.000 0.814 103 L CB 1.852 43.963 42.059 0.086 0.000 1.257 103 L HN 0.334 nan 8.230 nan 0.000 0.424 104 G N 1.707 110.522 108.800 0.026 0.000 2.588 104 G HA2 0.279 4.236 3.960 -0.005 0.000 0.278 104 G HA3 0.279 4.236 3.960 -0.005 0.000 0.278 104 G C -1.948 172.958 174.900 0.010 0.000 1.307 104 G CA -0.917 44.187 45.100 0.006 0.000 1.016 104 G HN 0.458 nan 8.290 nan 0.000 0.503 105 P HA -0.067 nan 4.420 nan 0.000 0.219 105 P C 1.196 178.505 177.300 0.016 0.000 1.146 105 P CA 1.503 64.603 63.100 0.001 0.000 0.808 105 P CB 0.131 31.824 31.700 -0.011 0.000 0.779 106 D N -1.680 118.726 120.400 0.009 0.000 2.277 106 D HA 0.002 4.639 4.640 -0.005 0.000 0.208 106 D C 1.571 177.875 176.300 0.008 0.000 0.962 106 D CA 1.282 55.285 54.000 0.005 0.000 0.865 106 D CB -1.002 39.796 40.800 -0.002 0.000 0.939 106 D HN 0.249 nan 8.370 nan 0.000 0.510 107 G N -0.127 108.683 108.800 0.018 0.000 2.179 107 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.220 107 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.220 107 G C 0.235 175.137 174.900 0.003 0.000 0.990 107 G CA -0.136 44.973 45.100 0.015 0.000 0.646 107 G HN 0.428 nan 8.290 nan 0.000 0.517 108 R N -0.264 120.237 120.500 0.001 0.000 2.459 108 R HA 0.645 4.982 4.340 -0.005 0.000 0.281 108 R C 0.530 176.832 176.300 0.003 0.000 1.050 108 R CA -0.716 55.381 56.100 -0.005 0.000 1.055 108 R CB 0.772 31.066 30.300 -0.009 0.000 1.045 108 R HN 0.311 nan 8.270 nan 0.000 0.495 109 L N 3.466 124.688 121.223 -0.002 0.000 2.513 109 L HA -0.005 4.331 4.340 -0.005 0.000 0.272 109 L C 0.150 177.021 176.870 0.001 0.000 1.187 109 L CA 0.864 55.706 54.840 0.004 0.000 0.895 109 L CB 0.222 42.277 42.059 -0.007 0.000 1.147 109 L HN 0.753 nan 8.230 nan 0.000 0.483 110 L N 4.803 126.033 121.223 0.012 0.000 2.200 110 L HA 0.219 4.555 4.340 -0.005 0.000 0.200 110 L C 0.691 177.554 176.870 -0.013 0.000 1.072 110 L CA 0.375 55.217 54.840 0.004 0.000 0.787 110 L CB -0.015 42.053 42.059 0.016 0.000 0.957 110 L HN 0.822 nan 8.230 nan 0.000 0.459 111 R N -1.399 119.096 120.500 -0.010 0.000 2.664 111 R HA 0.524 4.860 4.340 -0.005 0.000 0.266 111 R C -0.869 175.374 176.300 -0.095 0.000 1.046 111 R CA -0.642 55.407 56.100 -0.086 0.000 0.885 111 R CB 0.776 30.980 30.300 -0.159 0.000 1.254 111 R HN -0.093 nan 8.270 nan 0.000 0.465 112 G N 1.009 109.718 108.800 -0.152 0.000 2.434 112 G HA2 0.582 4.539 3.960 -0.005 0.000 0.330 112 G HA3 0.582 4.539 3.960 -0.005 0.000 0.330 112 G C -0.991 173.756 174.900 -0.254 0.000 1.155 112 G CA -0.530 44.531 45.100 -0.065 0.000 0.917 112 G HN 0.583 nan 8.290 nan 0.000 0.493 113 H N -0.262 118.879 119.070 0.119 0.000 2.768 113 H HA 0.470 5.023 4.556 -0.005 0.000 0.371 113 H C -1.615 173.828 175.328 0.191 0.000 1.151 113 H CA -0.543 55.579 56.048 0.123 0.000 1.165 113 H CB 3.026 32.847 29.762 0.099 0.000 1.722 113 H HN 0.586 nan 8.280 nan 0.000 0.543 114 D N 1.659 122.243 120.400 0.307 0.000 2.613 114 D HA 0.184 4.821 4.640 -0.005 0.000 0.230 114 D C -1.326 175.194 176.300 0.367 0.000 1.365 114 D CA -0.295 53.907 54.000 0.337 0.000 0.976 114 D CB 1.383 42.361 40.800 0.297 0.000 1.415 114 D HN 0.410 nan 8.370 nan 0.000 0.589 115 Q N 1.618 121.619 119.800 0.333 0.000 2.323 115 Q HA 0.701 5.038 4.340 -0.005 0.000 0.271 115 Q C -1.216 174.981 176.000 0.329 0.000 1.048 115 Q CA -0.975 55.017 55.803 0.315 0.000 0.792 115 Q CB 2.450 31.327 28.738 0.232 0.000 1.280 115 Q HN 0.300 nan 8.270 nan 0.000 0.441 116 S N 0.805 116.724 115.700 0.365 0.000 2.513 116 S HA 0.879 5.345 4.470 -0.005 0.000 0.299 116 S C -1.207 173.602 174.600 0.349 0.000 1.087 116 S CA -0.686 57.743 58.200 0.382 0.000 1.012 116 S CB 1.737 65.219 63.200 0.470 0.000 1.044 116 S HN 0.662 nan 8.310 nan 0.000 0.485 117 A N 1.779 124.786 122.820 0.312 0.000 2.413 117 A HA 0.797 5.114 4.320 -0.005 0.000 0.307 117 A C -1.945 175.802 177.584 0.272 0.000 1.087 117 A CA -0.548 51.659 52.037 0.282 0.000 0.750 117 A CB 1.110 20.231 19.000 0.201 0.000 1.296 117 A HN 0.766 nan 8.150 nan 0.000 0.423 118 Y N 1.169 121.510 120.300 0.069 0.000 2.331 118 Y HA 0.425 4.974 4.550 -0.001 0.000 0.334 118 Y C -0.376 175.515 175.900 -0.015 0.000 0.960 118 Y CA -0.930 57.143 58.100 -0.045 0.000 1.130 118 Y CB 1.031 39.346 38.460 -0.242 0.000 1.164 118 Y HN 0.878 nan 8.280 nan 0.000 0.458 119 D N 4.563 124.700 120.400 -0.438 0.000 2.708 119 D HA -0.185 4.452 4.640 -0.005 0.000 0.236 119 D C 1.162 177.386 176.300 -0.127 0.000 1.146 119 D CA 1.895 55.695 54.000 -0.333 0.000 0.662 119 D CB -1.196 39.325 40.800 -0.466 0.000 1.059 119 D HN 1.267 nan 8.370 nan 0.000 0.428 120 G N -0.280 108.498 108.800 -0.037 0.000 2.179 120 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.260 120 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.260 120 G C 0.261 175.186 174.900 0.042 0.000 0.977 120 G CA 0.813 45.920 45.100 0.011 0.000 0.641 120 G HN 0.722 nan 8.290 nan 0.000 0.533 121 K N 0.941 121.379 120.400 0.063 0.000 2.324 121 K HA 0.486 4.803 4.320 -0.005 0.000 0.253 121 K C -0.538 176.161 176.600 0.166 0.000 0.932 121 K CA -0.889 55.455 56.287 0.096 0.000 0.799 121 K CB 1.039 33.584 32.500 0.074 0.000 1.154 121 K HN -0.052 nan 8.250 nan 0.000 0.425 122 D N 3.350 123.844 120.400 0.157 0.000 2.648 122 D HA -0.139 4.498 4.640 -0.005 0.000 0.229 122 D C -0.167 176.286 176.300 0.255 0.000 1.119 122 D CA 0.884 54.998 54.000 0.190 0.000 0.850 122 D CB 0.380 41.264 40.800 0.139 0.000 1.169 122 D HN 0.592 nan 8.370 nan 0.000 0.489 123 Y N 2.786 123.166 120.300 0.134 0.000 2.740 123 Y HA 0.358 4.904 4.550 -0.006 0.000 0.257 123 Y C 0.124 176.059 175.900 0.058 0.000 1.064 123 Y CA -0.035 58.134 58.100 0.115 0.000 1.351 123 Y CB 0.671 39.220 38.460 0.149 0.000 1.439 123 Y HN 0.418 nan 8.280 nan 0.000 0.488 124 I N 1.019 121.657 120.570 0.113 0.000 2.722 124 I HA 0.694 4.861 4.170 -0.005 0.000 0.295 124 I C -1.747 174.536 176.117 0.277 0.000 1.161 124 I CA -0.993 60.320 61.300 0.022 0.000 1.032 124 I CB 2.035 39.872 38.000 -0.273 0.000 1.244 124 I HN 0.182 nan 8.210 nan 0.000 0.421 125 A N 6.449 129.480 122.820 0.352 0.000 2.422 125 A HA 0.638 4.955 4.320 -0.005 0.000 0.302 125 A C -1.616 176.256 177.584 0.479 0.000 1.041 125 A CA -0.544 51.737 52.037 0.406 0.000 0.708 125 A CB 1.588 20.738 19.000 0.250 0.000 1.257 125 A HN 0.656 nan 8.150 nan 0.000 0.414 126 L N 2.146 123.589 121.223 0.368 0.000 2.410 126 L HA 0.234 4.571 4.340 -0.005 0.000 0.273 126 L C 0.327 177.151 176.870 -0.077 0.000 1.144 126 L CA 0.437 55.216 54.840 -0.102 0.000 0.863 126 L CB -0.227 41.700 42.059 -0.219 0.000 1.140 126 L HN 0.787 nan 8.230 nan 0.000 0.463 127 N N 3.017 121.620 118.700 -0.163 0.000 2.399 127 N HA 0.009 4.745 4.740 -0.005 0.000 0.250 127 N C 0.711 176.148 175.510 -0.123 0.000 1.272 127 N CA -0.044 52.947 53.050 -0.098 0.000 0.928 127 N CB 0.467 38.901 38.487 -0.089 0.000 1.158 127 N HN 0.755 nan 8.380 nan 0.000 0.463 128 E N 0.496 120.641 120.200 -0.091 0.000 2.118 128 E HA -0.261 4.085 4.350 -0.005 0.000 0.195 128 E C 0.560 177.096 176.600 -0.106 0.000 0.992 128 E CA 1.525 57.863 56.400 -0.103 0.000 0.804 128 E CB 0.010 29.666 29.700 -0.073 0.000 0.741 128 E HN 0.647 nan 8.360 nan 0.000 0.458 129 D N 0.063 120.403 120.400 -0.099 0.000 2.392 129 D HA -0.175 4.462 4.640 -0.005 0.000 0.228 129 D C 1.017 177.247 176.300 -0.117 0.000 1.003 129 D CA 0.449 54.393 54.000 -0.094 0.000 0.917 129 D CB -0.451 40.301 40.800 -0.081 0.000 0.890 129 D HN 0.370 nan 8.370 nan 0.000 0.532 130 L N -0.565 120.565 121.223 -0.155 0.000 4.179 130 L HA -0.289 4.048 4.340 -0.005 0.000 0.418 130 L C 0.801 177.538 176.870 -0.222 0.000 1.168 130 L CA 0.776 55.506 54.840 -0.184 0.000 0.972 130 L CB -2.523 39.467 42.059 -0.116 0.000 2.005 130 L HN 0.420 nan 8.230 nan 0.000 0.935 131 S N -3.692 111.859 115.700 -0.249 0.000 2.684 131 S HA 0.280 4.747 4.470 -0.005 0.000 0.268 131 S C 0.381 174.815 174.600 -0.276 0.000 1.075 131 S CA 0.257 58.326 58.200 -0.219 0.000 1.184 131 S CB 0.933 64.063 63.200 -0.116 0.000 1.129 131 S HN 0.460 nan 8.310 nan 0.000 0.630 132 S N -0.352 115.135 115.700 -0.354 0.000 2.667 132 S HA 0.832 5.299 4.470 -0.005 0.000 0.292 132 S C -1.615 172.733 174.600 -0.419 0.000 1.126 132 S CA -0.960 57.065 58.200 -0.291 0.000 0.881 132 S CB 0.715 63.857 63.200 -0.097 0.000 1.132 132 S HN 0.461 nan 8.310 nan 0.000 0.492 133 W N 0.122 121.447 121.300 0.041 0.000 2.689 133 W HA 0.601 5.258 4.660 -0.006 0.000 0.340 133 W C -0.535 175.988 176.519 0.007 0.000 1.060 133 W CA -0.594 56.777 57.345 0.045 0.000 1.218 133 W CB 2.231 31.722 29.460 0.052 0.000 1.410 133 W HN 0.563 nan 8.180 nan 0.000 0.528 134 T N 2.568 117.286 114.554 0.274 0.000 2.788 134 T HA 0.621 4.968 4.350 -0.005 0.000 0.296 134 T C -0.378 174.370 174.700 0.080 0.000 1.009 134 T CA -0.425 61.756 62.100 0.135 0.000 0.949 134 T CB 0.630 69.556 68.868 0.098 0.000 0.946 134 T HN 0.471 nan 8.240 nan 0.000 0.453 135 A N 2.175 124.989 122.820 -0.010 0.000 2.304 135 A HA 0.786 5.102 4.320 -0.005 0.000 0.323 135 A C 1.313 178.822 177.584 -0.124 0.000 1.195 135 A CA -0.565 51.384 52.037 -0.146 0.000 0.826 135 A CB 0.683 19.545 19.000 -0.230 0.000 1.184 135 A HN 0.914 nan 8.150 nan 0.000 0.496 136 A N 2.030 124.759 122.820 -0.153 0.000 1.930 136 A HA 0.248 4.565 4.320 -0.005 0.000 0.217 136 A C 0.809 178.364 177.584 -0.048 0.000 1.175 136 A CA 2.009 54.012 52.037 -0.057 0.000 0.627 136 A CB -0.374 18.629 19.000 0.005 0.000 0.815 136 A HN 0.978 nan 8.150 nan 0.000 0.443 137 D N -4.727 115.609 120.400 -0.106 0.000 2.921 137 D HA 0.203 4.840 4.640 -0.005 0.000 0.329 137 D C 0.709 176.916 176.300 -0.156 0.000 1.293 137 D CA 0.402 54.359 54.000 -0.071 0.000 0.964 137 D CB -0.207 40.613 40.800 0.034 0.000 1.435 137 D HN 0.013 nan 8.370 nan 0.000 0.548 138 T N -3.055 111.414 114.554 -0.142 0.000 2.915 138 T HA 0.074 4.421 4.350 -0.005 0.000 0.269 138 T C 1.847 176.356 174.700 -0.319 0.000 1.071 138 T CA 1.485 63.466 62.100 -0.199 0.000 1.132 138 T CB -0.612 68.163 68.868 -0.155 0.000 0.878 138 T HN 0.564 nan 8.240 nan 0.000 0.479 139 A N 1.928 124.531 122.820 -0.361 0.000 1.873 139 A HA 0.430 4.747 4.320 -0.005 0.000 0.215 139 A C 2.840 180.085 177.584 -0.564 0.000 1.186 139 A CA 1.596 53.299 52.037 -0.556 0.000 0.616 139 A CB -1.424 17.218 19.000 -0.596 0.000 0.823 139 A HN 0.744 nan 8.150 nan 0.000 0.442 140 A N -0.756 121.710 122.820 -0.591 0.000 2.019 140 A HA -0.204 4.113 4.320 -0.005 0.000 0.219 140 A C 2.066 179.272 177.584 -0.629 0.000 1.164 140 A CA 1.614 53.063 52.037 -0.980 0.000 0.644 140 A CB -0.528 17.776 19.000 -1.160 0.000 0.805 140 A HN 0.675 nan 8.150 nan 0.000 0.449 141 Q N -0.656 118.876 119.800 -0.447 0.000 2.167 141 Q HA -0.076 4.261 4.340 -0.005 0.000 0.202 141 Q C 1.907 177.692 176.000 -0.358 0.000 0.970 141 Q CA 1.303 56.904 55.803 -0.337 0.000 0.855 141 Q CB -0.273 28.324 28.738 -0.235 0.000 0.911 141 Q HN 0.777 nan 8.270 nan 0.000 0.438 142 I N 0.066 120.368 120.570 -0.447 0.000 2.252 142 I HA -0.251 3.916 4.170 -0.005 0.000 0.245 142 I C 2.149 178.010 176.117 -0.427 0.000 1.102 142 I CA 1.122 62.155 61.300 -0.444 0.000 1.385 142 I CB -0.368 37.242 38.000 -0.651 0.000 1.064 142 I HN 0.156 nan 8.210 nan 0.000 0.414 143 T N -0.070 114.164 114.554 -0.534 0.000 2.746 143 T HA -0.274 4.073 4.350 -0.005 0.000 0.267 143 T C 1.863 176.060 174.700 -0.839 0.000 1.039 143 T CA 1.482 63.191 62.100 -0.651 0.000 1.142 143 T CB -0.275 68.197 68.868 -0.660 0.000 0.866 143 T HN 0.401 nan 8.240 nan 0.000 0.444 144 Q N 0.356 119.743 119.800 -0.689 0.000 2.096 144 Q HA -0.186 4.150 4.340 -0.005 0.000 0.204 144 Q C 2.464 178.295 176.000 -0.281 0.000 0.982 144 Q CA 1.456 56.925 55.803 -0.556 0.000 0.850 144 Q CB 0.017 28.547 28.738 -0.346 0.000 0.901 144 Q HN 0.240 nan 8.270 nan 0.000 0.422 145 R N 0.445 120.817 120.500 -0.213 0.000 2.073 145 R HA -0.079 4.258 4.340 -0.005 0.000 0.234 145 R C 2.208 178.481 176.300 -0.045 0.000 1.134 145 R CA 1.727 57.768 56.100 -0.098 0.000 0.952 145 R CB -0.071 30.166 30.300 -0.104 0.000 0.850 145 R HN 0.208 nan 8.270 nan 0.000 0.433 146 K N -1.209 119.146 120.400 -0.074 0.000 2.063 146 K HA -0.185 4.132 4.320 -0.005 0.000 0.208 146 K C 1.796 178.510 176.600 0.189 0.000 1.048 146 K CA 1.530 57.841 56.287 0.040 0.000 0.928 146 K CB -0.196 32.328 32.500 0.039 0.000 0.713 146 K HN 0.214 nan 8.250 nan 0.000 0.442 147 W N 1.644 122.842 121.300 -0.171 0.000 2.436 147 W HA -0.023 4.633 4.660 -0.006 0.000 0.284 147 W C 1.779 178.295 176.519 -0.006 0.000 1.225 147 W CA 0.430 57.673 57.345 -0.170 0.000 1.271 147 W CB -0.554 28.612 29.460 -0.489 0.000 1.114 147 W HN 0.198 nan 8.180 nan 0.000 0.559 148 E N -0.012 120.321 120.200 0.221 0.000 2.072 148 E HA -0.117 4.230 4.350 -0.005 0.000 0.191 148 E C 2.349 179.035 176.600 0.144 0.000 0.985 148 E CA 1.385 57.919 56.400 0.224 0.000 0.801 148 E CB -0.438 29.368 29.700 0.176 0.000 0.750 148 E HN 0.098 nan 8.360 nan 0.000 0.452 149 A N 1.256 124.137 122.820 0.101 0.000 1.978 149 A HA -0.086 4.230 4.320 -0.005 0.000 0.220 149 A C 2.206 179.831 177.584 0.068 0.000 1.170 149 A CA 1.645 53.723 52.037 0.069 0.000 0.636 149 A CB -0.363 18.666 19.000 0.048 0.000 0.810 149 A HN 0.263 nan 8.150 nan 0.000 0.448 150 A N -1.571 121.299 122.820 0.084 0.000 2.307 150 A HA 0.382 4.699 4.320 -0.005 0.000 0.218 150 A C 0.999 178.612 177.584 0.050 0.000 1.228 150 A CA 0.286 52.354 52.037 0.051 0.000 0.857 150 A CB -0.331 18.686 19.000 0.029 0.000 0.897 150 A HN 0.479 nan 8.150 nan 0.000 0.495 151 R N -1.621 118.935 120.500 0.094 0.000 3.516 151 R HA -0.182 4.155 4.340 -0.005 0.000 0.271 151 R C 0.825 177.185 176.300 0.099 0.000 1.098 151 R CA 0.469 56.630 56.100 0.100 0.000 0.732 151 R CB -2.522 27.811 30.300 0.056 0.000 1.152 151 R HN 0.339 nan 8.270 nan 0.000 0.455 152 V N -0.174 119.817 119.914 0.129 0.000 2.282 152 V HA -0.370 3.747 4.120 -0.005 0.000 0.249 152 V C 2.711 178.912 176.094 0.178 0.000 1.057 152 V CA 2.437 64.781 62.300 0.072 0.000 1.032 152 V CB -0.640 31.119 31.823 -0.106 0.000 0.645 152 V HN 0.707 nan 8.190 nan 0.000 0.447 153 A N -0.185 122.833 122.820 0.331 0.000 1.883 153 A HA -0.289 4.027 4.320 -0.005 0.000 0.217 153 A C 2.120 179.697 177.584 -0.012 0.000 1.186 153 A CA 2.243 54.305 52.037 0.041 0.000 0.624 153 A CB -0.570 18.340 19.000 -0.149 0.000 0.822 153 A HN 0.586 nan 8.150 nan 0.000 0.444 154 E N -0.223 119.992 120.200 0.026 0.000 2.110 154 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 154 E C 2.257 178.866 176.600 0.015 0.000 0.988 154 E CA 1.599 58.005 56.400 0.010 0.000 0.804 154 E CB -0.212 29.500 29.700 0.021 0.000 0.745 154 E HN 0.780 nan 8.360 nan 0.000 0.458 155 Q N -0.195 119.615 119.800 0.017 0.000 2.137 155 Q HA -0.004 4.332 4.340 -0.005 0.000 0.198 155 Q C 2.221 178.239 176.000 0.031 0.000 0.960 155 Q CA 0.644 56.454 55.803 0.013 0.000 0.847 155 Q CB -0.003 28.724 28.738 -0.018 0.000 0.915 155 Q HN 0.263 nan 8.270 nan 0.000 0.448 156 L N 0.485 121.716 121.223 0.014 0.000 2.083 156 L HA -0.196 4.140 4.340 -0.005 0.000 0.209 156 L C 2.678 179.613 176.870 0.108 0.000 1.083 156 L CA 1.136 56.004 54.840 0.046 0.000 0.752 156 L CB -0.201 41.860 42.059 0.003 0.000 0.899 156 L HN 0.171 nan 8.230 nan 0.000 0.433 157 R N -0.087 120.434 120.500 0.035 0.000 2.073 157 R HA -0.197 4.140 4.340 -0.005 0.000 0.234 157 R C 2.252 178.575 176.300 0.039 0.000 1.134 157 R CA 1.505 57.615 56.100 0.016 0.000 0.952 157 R CB -0.290 29.995 30.300 -0.025 0.000 0.850 157 R HN 0.356 nan 8.270 nan 0.000 0.433 158 A N 0.175 123.026 122.820 0.052 0.000 1.902 158 A HA -0.230 4.086 4.320 -0.005 0.000 0.217 158 A C 2.043 179.683 177.584 0.092 0.000 1.181 158 A CA 1.460 53.531 52.037 0.056 0.000 0.623 158 A CB -0.931 18.101 19.000 0.054 0.000 0.818 158 A HN 0.671 nan 8.150 nan 0.000 0.443 159 Y N 0.517 120.828 120.300 0.018 0.000 2.145 159 Y HA -0.152 4.394 4.550 -0.006 0.000 0.286 159 Y C 1.887 177.837 175.900 0.083 0.000 1.145 159 Y CA 1.944 60.072 58.100 0.048 0.000 1.148 159 Y CB -0.390 38.085 38.460 0.024 0.000 0.981 159 Y HN 0.193 nan 8.280 nan 0.000 0.507 160 L N 0.136 121.319 121.223 -0.068 0.000 2.093 160 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 160 L C 2.197 178.993 176.870 -0.124 0.000 1.085 160 L CA 1.750 56.505 54.840 -0.141 0.000 0.755 160 L CB -0.464 41.631 42.059 0.060 0.000 0.904 160 L HN 0.284 nan 8.230 nan 0.000 0.435 161 E N -0.645 119.514 120.200 -0.067 0.000 2.371 161 E HA -0.012 4.335 4.350 -0.005 0.000 0.194 161 E C 1.646 178.213 176.600 -0.055 0.000 1.012 161 E CA 0.554 56.925 56.400 -0.049 0.000 0.860 161 E CB 0.204 29.888 29.700 -0.027 0.000 0.811 161 E HN 0.541 nan 8.360 nan 0.000 0.502 162 G N 0.647 109.406 108.800 -0.068 0.000 2.487 162 G HA2 -0.012 3.944 3.960 -0.005 0.000 0.212 162 G HA3 -0.012 3.944 3.960 -0.005 0.000 0.212 162 G C 1.014 175.884 174.900 -0.050 0.000 1.988 162 G CA -0.335 44.739 45.100 -0.043 0.000 0.724 162 G HN 0.043 nan 8.290 nan 0.000 0.755 163 L N 1.016 122.239 121.223 -0.000 0.000 2.010 163 L HA -0.183 4.154 4.340 -0.005 0.000 0.219 163 L C 2.844 179.764 176.870 0.084 0.000 1.077 163 L CA 2.214 57.134 54.840 0.134 0.000 0.773 163 L CB -0.891 41.328 42.059 0.266 0.000 0.892 163 L HN 0.417 nan 8.230 nan 0.000 0.436 164 c N -1.833 116.558 118.600 -0.349 0.000 2.413 164 c HA -0.182 4.384 4.570 -0.005 0.000 0.277 164 c C 2.769 176.844 174.090 -0.025 0.000 1.228 164 c CA 1.274 57.439 56.329 -0.275 0.000 1.731 164 c CB -0.890 41.281 42.510 -0.564 0.000 2.042 164 c HN 0.466 nan 8.230 nan 0.000 0.468 165 V N 0.680 120.552 119.914 -0.069 0.000 2.343 165 V HA -0.196 3.921 4.120 -0.005 0.000 0.247 165 V C 2.383 178.441 176.094 -0.060 0.000 1.051 165 V CA 2.391 64.667 62.300 -0.039 0.000 1.036 165 V CB -0.776 31.019 31.823 -0.047 0.000 0.654 165 V HN 0.614 nan 8.190 nan 0.000 0.451 166 E N -1.149 119.004 120.200 -0.077 0.000 2.058 166 E HA -0.269 4.078 4.350 -0.005 0.000 0.194 166 E C 2.050 178.477 176.600 -0.288 0.000 0.997 166 E CA 1.936 58.227 56.400 -0.181 0.000 0.801 166 E CB -0.244 29.332 29.700 -0.206 0.000 0.746 166 E HN 0.715 nan 8.360 nan 0.000 0.450 167 W N 0.644 121.814 121.300 -0.217 0.000 2.418 167 W HA -0.076 4.581 4.660 -0.005 0.000 0.292 167 W C 2.169 178.243 176.519 -0.742 0.000 1.213 167 W CA 0.070 57.140 57.345 -0.457 0.000 1.283 167 W CB -0.308 28.981 29.460 -0.284 0.000 1.119 167 W HN 0.120 nan 8.180 nan 0.000 0.542 168 L N 1.055 122.197 121.223 -0.135 0.000 2.046 168 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 168 L C 2.267 179.037 176.870 -0.168 0.000 1.077 168 L CA 1.891 56.682 54.840 -0.082 0.000 0.747 168 L CB -0.766 41.328 42.059 0.058 0.000 0.896 168 L HN -0.070 nan 8.230 nan 0.000 0.432 169 R N -0.915 119.478 120.500 -0.177 0.000 2.115 169 R HA -0.156 4.181 4.340 -0.005 0.000 0.230 169 R C 2.427 178.588 176.300 -0.231 0.000 1.111 169 R CA 1.415 57.405 56.100 -0.183 0.000 0.976 169 R CB -0.321 29.886 30.300 -0.154 0.000 0.870 169 R HN 0.400 nan 8.270 nan 0.000 0.445 170 R N 0.081 120.390 120.500 -0.317 0.000 2.070 170 R HA -0.170 4.167 4.340 -0.005 0.000 0.233 170 R C 1.800 177.994 176.300 -0.178 0.000 1.137 170 R CA 1.608 57.527 56.100 -0.301 0.000 0.945 170 R CB -0.246 29.787 30.300 -0.445 0.000 0.845 170 R HN 0.157 nan 8.270 nan 0.000 0.430 171 Y N 0.930 121.137 120.300 -0.154 0.000 2.224 171 Y HA -0.169 4.378 4.550 -0.005 0.000 0.289 171 Y C 2.168 177.706 175.900 -0.604 0.000 1.146 171 Y CA 0.797 58.678 58.100 -0.365 0.000 1.182 171 Y CB -0.740 37.455 38.460 -0.441 0.000 0.983 171 Y HN 0.075 nan 8.280 nan 0.000 0.524 172 L N -0.333 120.701 121.223 -0.316 0.000 2.046 172 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 172 L C 2.540 179.225 176.870 -0.309 0.000 1.077 172 L CA 1.838 56.447 54.840 -0.385 0.000 0.747 172 L CB -0.389 41.452 42.059 -0.364 0.000 0.896 172 L HN 0.155 nan 8.230 nan 0.000 0.432 173 E N 0.477 120.543 120.200 -0.223 0.000 2.046 173 E HA -0.191 4.156 4.350 -0.005 0.000 0.190 173 E C 1.893 178.409 176.600 -0.140 0.000 0.982 173 E CA 1.427 57.731 56.400 -0.159 0.000 0.800 173 E CB -0.068 29.555 29.700 -0.127 0.000 0.756 173 E HN 0.286 nan 8.360 nan 0.000 0.449 174 N N -0.239 118.386 118.700 -0.125 0.000 2.223 174 N HA -0.051 4.686 4.740 -0.005 0.000 0.185 174 N C 1.337 176.795 175.510 -0.087 0.000 1.016 174 N CA 1.427 54.451 53.050 -0.044 0.000 0.863 174 N CB -0.354 38.178 38.487 0.074 0.000 0.983 174 N HN 0.311 nan 8.380 nan 0.000 0.429 175 G N 0.585 109.159 108.800 -0.377 0.000 3.393 175 G HA2 0.006 3.963 3.960 -0.005 0.000 0.255 175 G HA3 0.006 3.963 3.960 -0.005 0.000 0.255 175 G C 0.201 174.868 174.900 -0.387 0.000 1.097 175 G CA -0.381 44.338 45.100 -0.634 0.000 0.780 175 G HN 0.323 nan 8.290 nan 0.000 0.540 176 K N 0.451 120.706 120.400 -0.243 0.000 2.455 176 K HA 0.104 4.421 4.320 -0.005 0.000 0.269 176 K C 0.839 177.392 176.600 -0.078 0.000 0.972 176 K CA 0.692 56.890 56.287 -0.149 0.000 0.938 176 K CB 0.801 33.237 32.500 -0.106 0.000 0.931 176 K HN 0.103 nan 8.250 nan 0.000 0.507 177 E N -0.637 119.540 120.200 -0.038 0.000 4.289 177 E HA -0.294 4.053 4.350 -0.005 0.000 0.351 177 E C 0.489 177.086 176.600 -0.004 0.000 0.606 177 E CA 2.187 58.584 56.400 -0.006 0.000 1.464 177 E CB -1.880 27.820 29.700 0.000 0.000 1.831 177 E HN 0.974 nan 8.360 nan 0.000 0.400 178 T N -1.385 113.152 114.554 -0.028 0.000 3.114 178 T HA 0.352 4.699 4.350 -0.005 0.000 0.240 178 T C 2.297 176.961 174.700 -0.060 0.000 0.983 178 T CA 0.585 62.658 62.100 -0.045 0.000 1.151 178 T CB -0.527 68.346 68.868 0.008 0.000 0.974 178 T HN 0.125 nan 8.240 nan 0.000 0.442 179 L N 0.597 121.776 121.223 -0.073 0.000 2.131 179 L HA 0.176 4.512 4.340 -0.005 0.000 0.206 179 L C 2.609 179.554 176.870 0.126 0.000 1.087 179 L CA 1.135 55.977 54.840 0.004 0.000 0.767 179 L CB -0.455 41.459 42.059 -0.240 0.000 0.917 179 L HN 0.274 nan 8.230 nan 0.000 0.441 180 Q N 0.387 120.205 119.800 0.031 0.000 2.222 180 Q HA 0.066 4.402 4.340 -0.005 0.000 0.206 180 Q C 0.008 176.095 176.000 0.144 0.000 0.877 180 Q CA -0.178 55.689 55.803 0.106 0.000 0.958 180 Q CB 0.450 29.187 28.738 -0.002 0.000 1.075 180 Q HN 0.374 nan 8.270 nan 0.000 0.483 181 R N -0.764 119.831 120.500 0.158 0.000 2.393 181 R HA 0.644 4.981 4.340 -0.005 0.000 0.315 181 R C -1.133 175.323 176.300 0.262 0.000 0.952 181 R CA -0.455 55.741 56.100 0.161 0.000 0.842 181 R CB 1.240 31.600 30.300 0.101 0.000 1.163 181 R HN -0.110 nan 8.270 nan 0.000 0.450 182 A N 4.032 127.002 122.820 0.250 0.000 2.279 182 A HA 0.251 4.568 4.320 -0.005 0.000 0.306 182 A C -0.752 177.020 177.584 0.314 0.000 1.300 182 A CA -0.799 51.433 52.037 0.325 0.000 0.925 182 A CB 0.336 19.475 19.000 0.231 0.000 1.152 182 A HN 0.838 nan 8.150 nan 0.000 0.544 183 D N 5.339 125.965 120.400 0.377 0.000 2.317 183 D HA 0.282 4.918 4.640 -0.005 0.000 0.252 183 D C -2.340 174.116 176.300 0.260 0.000 1.174 183 D CA -0.705 53.463 54.000 0.280 0.000 0.866 183 D CB 1.277 42.233 40.800 0.259 0.000 1.127 183 D HN 0.329 nan 8.370 nan 0.000 0.467 184 P HA 0.189 nan 4.420 nan 0.000 0.274 184 P C -2.595 174.726 177.300 0.035 0.000 1.231 184 P CA -1.491 61.653 63.100 0.073 0.000 0.790 184 P CB 0.123 31.879 31.700 0.094 0.000 0.951 185 P HA 0.135 nan 4.420 nan 0.000 0.271 185 P C -0.477 176.881 177.300 0.098 0.000 1.216 185 P CA 0.127 63.264 63.100 0.062 0.000 0.776 185 P CB 0.586 32.188 31.700 -0.164 0.000 0.881 186 K N 1.693 122.193 120.400 0.166 0.000 2.258 186 K HA 0.406 4.722 4.320 -0.005 0.000 0.284 186 K C 0.430 177.155 176.600 0.209 0.000 1.051 186 K CA -0.323 56.054 56.287 0.149 0.000 0.923 186 K CB 0.580 33.160 32.500 0.132 0.000 1.046 186 K HN 0.490 nan 8.250 nan 0.000 0.474 187 T N 0.262 114.927 114.554 0.185 0.000 2.876 187 T HA 0.455 4.802 4.350 -0.005 0.000 0.289 187 T C -0.624 174.247 174.700 0.285 0.000 1.014 187 T CA -0.964 61.265 62.100 0.216 0.000 0.986 187 T CB 1.363 70.288 68.868 0.095 0.000 1.021 187 T HN 0.785 nan 8.240 nan 0.000 0.458 188 H N -0.238 118.945 119.070 0.188 0.000 3.017 188 H HA 0.683 5.236 4.556 -0.005 0.000 0.346 188 H C -2.048 173.459 175.328 0.299 0.000 1.286 188 H CA -1.109 55.046 56.048 0.179 0.000 1.120 188 H CB 1.189 31.022 29.762 0.118 0.000 1.860 188 H HN 0.546 nan 8.280 nan 0.000 0.542 189 V N 2.264 122.340 119.914 0.270 0.000 2.448 189 V HA 0.363 4.479 4.120 -0.005 0.000 0.295 189 V C 0.368 176.729 176.094 0.446 0.000 1.025 189 V CA -0.360 62.143 62.300 0.339 0.000 0.859 189 V CB 1.465 33.553 31.823 0.441 0.000 0.988 189 V HN 1.019 nan 8.190 nan 0.000 0.431 190 T N 0.874 115.640 114.554 0.353 0.000 2.943 190 T HA 0.506 4.853 4.350 -0.005 0.000 0.284 190 T C -0.545 174.087 174.700 -0.113 0.000 1.015 190 T CA -0.612 61.618 62.100 0.217 0.000 1.042 190 T CB 1.692 70.691 68.868 0.218 0.000 1.055 190 T HN 0.711 nan 8.240 nan 0.000 0.500 191 H N 1.214 120.029 119.070 -0.424 0.000 2.800 191 H HA 0.304 4.857 4.556 -0.004 0.000 0.322 191 H C -1.362 173.611 175.328 -0.592 0.000 0.979 191 H CA -0.522 55.161 56.048 -0.608 0.000 1.277 191 H CB 0.522 29.833 29.762 -0.752 0.000 1.484 191 H HN 0.867 nan 8.280 nan 0.000 0.512 192 H N 5.640 124.452 119.070 -0.430 0.000 2.762 192 H HA 0.295 4.848 4.556 -0.004 0.000 0.310 192 H C -2.467 172.627 175.328 -0.391 0.000 1.004 192 H CA -1.893 53.984 56.048 -0.285 0.000 1.267 192 H CB 1.341 31.000 29.762 -0.171 0.000 1.437 192 H HN 0.476 nan 8.280 nan 0.000 0.498 193 P HA -0.046 nan 4.420 nan 0.000 0.269 193 P C 0.187 177.433 177.300 -0.089 0.000 1.215 193 P CA -0.088 62.916 63.100 -0.161 0.000 0.780 193 P CB 1.362 33.037 31.700 -0.042 0.000 0.898 194 V N 0.533 120.397 119.914 -0.083 0.000 3.509 194 V HA -0.003 4.114 4.120 -0.005 0.000 0.286 194 V C 0.923 176.993 176.094 -0.041 0.000 1.618 194 V CA 1.130 63.395 62.300 -0.059 0.000 1.088 194 V CB -0.389 31.392 31.823 -0.070 0.000 0.909 194 V HN 0.678 nan 8.190 nan 0.000 0.429 195 S N 0.419 116.100 115.700 -0.033 0.000 1.577 195 S HA -0.233 4.233 4.470 -0.005 0.000 0.240 195 S C 0.354 174.956 174.600 0.003 0.000 0.755 195 S CA 2.049 60.241 58.200 -0.014 0.000 1.398 195 S CB -1.079 62.114 63.200 -0.011 0.000 1.552 195 S HN 0.718 nan 8.310 nan 0.000 0.510 196 D N 2.384 122.782 120.400 -0.003 0.000 2.336 196 D HA 0.449 5.086 4.640 -0.005 0.000 0.249 196 D C 0.517 176.863 176.300 0.077 0.000 1.213 196 D CA 0.169 54.179 54.000 0.016 0.000 0.870 196 D CB 0.456 41.224 40.800 -0.053 0.000 1.076 196 D HN 0.523 nan 8.370 nan 0.000 0.483 197 H N 1.423 120.463 119.070 -0.049 0.000 3.237 197 H HA -0.228 4.325 4.556 -0.005 0.000 0.231 197 H C 0.967 176.242 175.328 -0.088 0.000 1.148 197 H CA 1.081 57.092 56.048 -0.062 0.000 1.155 197 H CB -1.119 28.604 29.762 -0.064 0.000 1.210 197 H HN 0.558 nan 8.280 nan 0.000 0.317 198 E N -2.265 117.950 120.200 0.026 0.000 3.859 198 E HA -0.187 4.160 4.350 -0.005 0.000 0.218 198 E C 0.549 177.082 176.600 -0.111 0.000 1.195 198 E CA 2.514 58.888 56.400 -0.043 0.000 2.145 198 E CB -1.471 28.197 29.700 -0.053 0.000 1.807 198 E HN 0.863 nan 8.360 nan 0.000 0.338 199 A N -0.662 122.042 122.820 -0.192 0.000 2.556 199 A HA 0.728 5.045 4.320 -0.005 0.000 0.294 199 A C -0.840 176.508 177.584 -0.393 0.000 1.091 199 A CA 0.111 51.934 52.037 -0.357 0.000 0.704 199 A CB 2.054 20.708 19.000 -0.577 0.000 1.300 199 A HN 0.150 nan 8.150 nan 0.000 0.406 200 T N 1.879 116.184 114.554 -0.416 0.000 2.799 200 T HA 0.534 4.880 4.350 -0.005 0.000 0.286 200 T C -0.424 173.999 174.700 -0.461 0.000 0.973 200 T CA -0.008 61.886 62.100 -0.344 0.000 1.035 200 T CB 0.306 69.096 68.868 -0.131 0.000 0.932 200 T HN 0.403 nan 8.240 nan 0.000 0.469 201 L N 3.844 124.773 121.223 -0.489 0.000 2.277 201 L HA 0.500 4.837 4.340 -0.005 0.000 0.284 201 L C 0.403 177.173 176.870 -0.167 0.000 1.028 201 L CA -0.627 53.964 54.840 -0.416 0.000 0.835 201 L CB 0.980 42.628 42.059 -0.686 0.000 1.215 201 L HN 0.406 nan 8.230 nan 0.000 0.425 202 R N 2.876 123.401 120.500 0.041 0.000 2.294 202 R HA 0.391 4.728 4.340 -0.005 0.000 0.319 202 R C -1.021 175.427 176.300 0.246 0.000 0.984 202 R CA -0.401 55.762 56.100 0.104 0.000 0.861 202 R CB 1.453 31.671 30.300 -0.137 0.000 1.104 202 R HN 0.632 nan 8.270 nan 0.000 0.451 203 c N 7.075 125.865 118.600 0.316 0.000 2.239 203 c HA 0.501 5.068 4.570 -0.005 0.000 0.325 203 c C -0.846 173.253 174.090 0.014 0.000 1.231 203 c CA -0.753 55.657 56.329 0.135 0.000 1.652 203 c CB -0.805 41.622 42.510 -0.138 0.000 2.284 203 c HN 0.883 nan 8.230 nan 0.000 0.499 204 W N 4.290 125.563 121.300 -0.045 0.000 2.381 204 W HA 0.596 5.253 4.660 -0.005 0.000 0.329 204 W C 0.120 176.690 176.519 0.084 0.000 1.157 204 W CA -0.314 57.050 57.345 0.032 0.000 1.240 204 W CB 1.244 30.600 29.460 -0.174 0.000 1.199 204 W HN 0.887 nan 8.180 nan 0.000 0.579 205 A N 4.112 127.196 122.820 0.439 0.000 2.385 205 A HA 0.840 5.157 4.320 -0.005 0.000 0.290 205 A C -1.498 176.462 177.584 0.627 0.000 1.094 205 A CA -0.579 51.678 52.037 0.366 0.000 0.729 205 A CB 0.529 19.569 19.000 0.067 0.000 1.194 205 A HN 0.657 nan 8.150 nan 0.000 0.442 206 L N 1.110 122.657 121.223 0.540 0.000 2.350 206 L HA 0.770 5.107 4.340 -0.005 0.000 0.260 206 L C 1.196 178.264 176.870 0.331 0.000 1.015 206 L CA -0.239 54.859 54.840 0.430 0.000 0.821 206 L CB 2.095 44.345 42.059 0.319 0.000 1.370 206 L HN 1.306 nan 8.230 nan 0.000 0.416 207 G N 1.360 110.242 108.800 0.136 0.000 2.225 207 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.267 207 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.267 207 G C -0.267 174.719 174.900 0.143 0.000 1.024 207 G CA 0.648 45.797 45.100 0.081 0.000 0.784 207 G HN 0.542 nan 8.290 nan 0.000 0.507 208 F N -1.306 118.722 119.950 0.131 0.000 2.397 208 F HA 0.833 5.356 4.527 -0.006 0.000 0.331 208 F C -0.215 175.801 175.800 0.359 0.000 1.090 208 F CA -2.565 55.486 58.000 0.085 0.000 1.065 208 F CB 1.175 40.020 39.000 -0.259 0.000 1.184 208 F HN 0.122 nan 8.300 nan 0.000 0.499 209 Y N 4.223 124.782 120.300 0.432 0.000 2.470 209 Y HA 0.559 5.106 4.550 -0.006 0.000 0.341 209 Y C -2.806 173.419 175.900 0.542 0.000 1.021 209 Y CA -2.564 55.828 58.100 0.488 0.000 1.025 209 Y CB 2.537 41.195 38.460 0.330 0.000 1.266 209 Y HN 0.511 nan 8.280 nan 0.000 0.448 210 P HA 0.220 nan 4.420 nan 0.000 0.289 210 P C -0.200 177.066 177.300 -0.055 0.000 1.299 210 P CA 0.262 62.971 63.100 -0.650 0.000 0.766 210 P CB 0.963 32.267 31.700 -0.660 0.000 1.226 211 A N -0.977 121.551 122.820 -0.488 0.000 1.969 211 A HA -0.113 4.203 4.320 -0.005 0.000 0.218 211 A C 1.139 178.704 177.584 -0.033 0.000 1.169 211 A CA 1.112 52.786 52.037 -0.604 0.000 0.635 211 A CB -1.254 16.952 19.000 -1.324 0.000 0.810 211 A HN 0.586 nan 8.150 nan 0.000 0.445 212 E N -0.013 120.123 120.200 -0.107 0.000 2.585 212 E HA 0.324 4.670 4.350 -0.005 0.000 0.252 212 E C -0.557 176.044 176.600 0.001 0.000 0.981 212 E CA 0.530 56.885 56.400 -0.075 0.000 0.943 212 E CB -0.171 29.445 29.700 -0.141 0.000 0.923 212 E HN 0.420 nan 8.360 nan 0.000 0.486 213 I N 3.055 123.618 120.570 -0.012 0.000 2.908 213 I HA 0.345 4.512 4.170 -0.005 0.000 0.300 213 I C -1.368 174.704 176.117 -0.075 0.000 1.385 213 I CA -0.381 60.881 61.300 -0.063 0.000 1.004 213 I CB 2.252 40.091 38.000 -0.268 0.000 1.309 213 I HN 0.451 nan 8.210 nan 0.000 0.449 214 T N 6.714 121.218 114.554 -0.084 0.000 2.840 214 T HA 0.583 4.930 4.350 -0.005 0.000 0.287 214 T C -0.815 173.841 174.700 -0.073 0.000 0.991 214 T CA -0.412 61.650 62.100 -0.064 0.000 0.964 214 T CB 1.194 70.034 68.868 -0.047 0.000 0.954 214 T HN 0.287 nan 8.240 nan 0.000 0.438 215 L N 4.048 125.232 121.223 -0.065 0.000 2.372 215 L HA 0.655 4.992 4.340 -0.005 0.000 0.274 215 L C -0.042 176.803 176.870 -0.042 0.000 0.988 215 L CA -0.673 54.122 54.840 -0.075 0.000 0.833 215 L CB 1.782 43.795 42.059 -0.077 0.000 1.236 215 L HN 0.804 nan 8.230 nan 0.000 0.410 216 T N -2.092 112.434 114.554 -0.046 0.000 2.912 216 T HA 0.484 4.831 4.350 -0.005 0.000 0.299 216 T C -1.173 173.544 174.700 0.029 0.000 1.052 216 T CA -0.708 61.407 62.100 0.025 0.000 0.996 216 T CB 1.246 70.129 68.868 0.026 0.000 1.070 216 T HN 0.301 nan 8.240 nan 0.000 0.465 217 W N 1.498 122.878 121.300 0.134 0.000 2.365 217 W HA 0.533 5.189 4.660 -0.007 0.000 0.316 217 W C 0.461 177.089 176.519 0.181 0.000 1.164 217 W CA -0.447 57.013 57.345 0.191 0.000 1.204 217 W CB 1.332 30.901 29.460 0.181 0.000 1.213 217 W HN 0.596 nan 8.180 nan 0.000 0.539 218 Q N 2.914 123.012 119.800 0.497 0.000 2.337 218 Q HA 0.439 4.776 4.340 -0.005 0.000 0.266 218 Q C -0.536 175.612 176.000 0.247 0.000 1.023 218 Q CA -1.138 54.841 55.803 0.292 0.000 0.829 218 Q CB 2.541 31.398 28.738 0.199 0.000 1.306 218 Q HN 0.364 nan 8.270 nan 0.000 0.449 219 R N 2.365 122.895 120.500 0.051 0.000 2.393 219 R HA 0.142 4.479 4.340 -0.005 0.000 0.315 219 R C -0.920 175.301 176.300 -0.132 0.000 0.952 219 R CA -0.129 55.837 56.100 -0.223 0.000 0.842 219 R CB 0.643 30.707 30.300 -0.392 0.000 1.163 219 R HN 0.678 nan 8.270 nan 0.000 0.450 220 D N 3.220 123.545 120.400 -0.126 0.000 2.983 220 D HA -0.184 4.452 4.640 -0.005 0.000 0.225 220 D C 0.383 176.676 176.300 -0.011 0.000 1.174 220 D CA 1.938 55.903 54.000 -0.058 0.000 0.831 220 D CB -1.068 39.691 40.800 -0.067 0.000 1.104 220 D HN 1.078 nan 8.370 nan 0.000 0.421 221 G N 0.181 108.993 108.800 0.020 0.000 2.248 221 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.252 221 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.252 221 G C -0.262 174.638 174.900 -0.001 0.000 1.085 221 G CA 0.390 45.508 45.100 0.030 0.000 0.845 221 G HN 0.531 nan 8.290 nan 0.000 0.494 222 E N 0.124 120.326 120.200 0.004 0.000 2.291 222 E HA 0.484 4.831 4.350 -0.005 0.000 0.276 222 E C -0.782 175.830 176.600 0.019 0.000 0.896 222 E CA -0.805 55.592 56.400 -0.004 0.000 0.774 222 E CB 0.993 30.688 29.700 -0.008 0.000 1.227 222 E HN 0.050 nan 8.360 nan 0.000 0.413 223 D N 3.764 124.166 120.400 0.003 0.000 2.451 223 D HA -0.004 4.632 4.640 -0.005 0.000 0.254 223 D C 0.721 177.057 176.300 0.060 0.000 1.204 223 D CA 0.362 54.379 54.000 0.029 0.000 0.896 223 D CB 0.950 41.749 40.800 -0.001 0.000 1.136 223 D HN 0.393 nan 8.370 nan 0.000 0.499 224 Q N 1.817 121.685 119.800 0.114 0.000 1.969 224 Q HA -0.089 4.248 4.340 -0.005 0.000 0.198 224 Q C 1.238 177.291 176.000 0.087 0.000 0.978 224 Q CA 1.486 57.359 55.803 0.117 0.000 0.830 224 Q CB -0.297 28.552 28.738 0.185 0.000 0.896 224 Q HN 0.711 nan 8.270 nan 0.000 0.431 225 T N 0.057 114.670 114.554 0.099 0.000 12.724 225 T HA -0.279 4.068 4.350 -0.005 0.000 0.418 225 T C 1.420 176.154 174.700 0.056 0.000 1.446 225 T CA 2.038 64.179 62.100 0.069 0.000 2.382 225 T CB -1.234 67.659 68.868 0.043 0.000 2.829 225 T HN 0.314 nan 8.240 nan 0.000 0.744 226 Q N 1.707 121.536 119.800 0.048 0.000 2.079 226 Q HA -0.046 4.291 4.340 -0.005 0.000 0.200 226 Q C 1.406 177.429 176.000 0.038 0.000 0.974 226 Q CA 1.987 57.812 55.803 0.037 0.000 0.840 226 Q CB -0.379 28.377 28.738 0.031 0.000 0.898 226 Q HN 0.937 nan 8.270 nan 0.000 0.430 227 D N 0.011 120.439 120.400 0.047 0.000 2.559 227 D HA 0.087 4.724 4.640 -0.005 0.000 0.234 227 D C -0.524 175.799 176.300 0.038 0.000 1.226 227 D CA -0.232 53.791 54.000 0.038 0.000 0.830 227 D CB 0.037 40.856 40.800 0.032 0.000 1.028 227 D HN -0.195 nan 8.370 nan 0.000 0.492 228 T N 0.543 115.136 114.554 0.066 0.000 2.767 228 T HA 0.240 4.587 4.350 -0.005 0.000 0.284 228 T C -0.286 174.466 174.700 0.087 0.000 0.973 228 T CA -0.654 61.505 62.100 0.098 0.000 0.996 228 T CB 2.055 71.031 68.868 0.181 0.000 0.927 228 T HN 0.125 nan 8.240 nan 0.000 0.456 229 E N 3.834 124.097 120.200 0.106 0.000 2.152 229 E HA 0.236 4.582 4.350 -0.005 0.000 0.285 229 E C -0.842 175.779 176.600 0.036 0.000 1.043 229 E CA -0.650 55.803 56.400 0.087 0.000 0.839 229 E CB 0.377 30.169 29.700 0.153 0.000 1.069 229 E HN 0.286 nan 8.360 nan 0.000 0.399 230 L N 5.675 126.852 121.223 -0.076 0.000 2.296 230 L HA 0.377 4.714 4.340 -0.005 0.000 0.286 230 L C -0.131 176.521 176.870 -0.363 0.000 1.023 230 L CA -0.565 54.163 54.840 -0.185 0.000 0.812 230 L CB 1.405 43.407 42.059 -0.095 0.000 1.223 230 L HN 0.454 nan 8.230 nan 0.000 0.421 231 V N 3.884 123.401 119.914 -0.662 0.000 2.743 231 V HA 0.228 4.345 4.120 -0.005 0.000 0.301 231 V C 0.488 176.352 176.094 -0.383 0.000 1.057 231 V CA -0.618 61.253 62.300 -0.714 0.000 1.006 231 V CB 2.023 32.986 31.823 -1.434 0.000 1.024 231 V HN 0.823 nan 8.190 nan 0.000 0.473 232 E N 2.185 122.236 120.200 -0.249 0.000 2.384 232 E HA 0.098 4.444 4.350 -0.005 0.000 0.266 232 E C -0.344 176.207 176.600 -0.081 0.000 1.012 232 E CA -0.387 55.936 56.400 -0.128 0.000 0.901 232 E CB 0.674 30.326 29.700 -0.079 0.000 0.967 232 E HN 0.774 nan 8.360 nan 0.000 0.435 233 T N 5.496 120.040 114.554 -0.016 0.000 2.871 233 T HA 0.036 4.382 4.350 -0.005 0.000 0.296 233 T C 0.048 174.818 174.700 0.116 0.000 0.998 233 T CA 0.278 62.428 62.100 0.083 0.000 1.162 233 T CB -0.006 68.917 68.868 0.092 0.000 0.947 233 T HN 0.438 nan 8.240 nan 0.000 0.536 234 R N 3.260 123.864 120.500 0.175 0.000 2.750 234 R HA 0.604 4.941 4.340 -0.005 0.000 0.281 234 R C -3.295 173.128 176.300 0.204 0.000 0.972 234 R CA -2.547 53.654 56.100 0.169 0.000 0.912 234 R CB 1.502 31.862 30.300 0.100 0.000 1.187 234 R HN 0.255 nan 8.270 nan 0.000 0.464 235 P HA 0.128 nan 4.420 nan 0.000 0.285 235 P C -0.057 177.151 177.300 -0.152 0.000 1.259 235 P CA -0.284 62.697 63.100 -0.198 0.000 0.794 235 P CB 1.722 33.311 31.700 -0.184 0.000 0.940 236 A N 3.045 125.730 122.820 -0.225 0.000 2.119 236 A HA 0.279 4.596 4.320 -0.005 0.000 0.216 236 A C 1.685 179.208 177.584 -0.102 0.000 1.152 236 A CA 1.465 53.435 52.037 -0.111 0.000 0.708 236 A CB -1.255 17.684 19.000 -0.102 0.000 0.805 236 A HN 0.697 nan 8.150 nan 0.000 0.460 237 G N 0.065 108.775 108.800 -0.150 0.000 2.232 237 G HA2 -0.273 3.683 3.960 -0.005 0.000 0.226 237 G HA3 -0.273 3.683 3.960 -0.005 0.000 0.226 237 G C 0.337 175.175 174.900 -0.104 0.000 0.996 237 G CA 0.705 45.742 45.100 -0.106 0.000 0.626 237 G HN 0.835 nan 8.290 nan 0.000 0.509 238 D N -0.417 119.914 120.400 -0.116 0.000 2.427 238 D HA 0.431 5.068 4.640 -0.005 0.000 0.224 238 D C 1.564 177.794 176.300 -0.117 0.000 1.157 238 D CA -0.253 53.691 54.000 -0.094 0.000 0.828 238 D CB 0.088 40.848 40.800 -0.067 0.000 0.974 238 D HN 0.282 nan 8.370 nan 0.000 0.498 239 R N -1.256 119.141 120.500 -0.172 0.000 3.426 239 R HA -0.127 4.210 4.340 -0.005 0.000 0.478 239 R C 0.540 176.699 176.300 -0.236 0.000 0.673 239 R CA 1.432 57.424 56.100 -0.181 0.000 1.455 239 R CB -3.069 27.159 30.300 -0.120 0.000 2.122 239 R HN 0.576 nan 8.270 nan 0.000 0.418 240 T N -1.884 112.516 114.554 -0.258 0.000 2.810 240 T HA 0.747 5.094 4.350 -0.005 0.000 0.277 240 T C 0.320 174.643 174.700 -0.628 0.000 0.973 240 T CA -0.484 61.487 62.100 -0.216 0.000 0.949 240 T CB 1.147 69.963 68.868 -0.086 0.000 1.075 240 T HN 0.038 nan 8.240 nan 0.000 0.537 241 F N -0.465 119.234 119.950 -0.419 0.000 2.611 241 F HA 0.571 5.094 4.527 -0.007 0.000 0.324 241 F C 0.318 175.625 175.800 -0.822 0.000 1.061 241 F CA -1.033 56.604 58.000 -0.605 0.000 0.954 241 F CB 2.456 41.072 39.000 -0.639 0.000 1.301 241 F HN 0.546 nan 8.300 nan 0.000 0.482 242 Q N 1.401 121.136 119.800 -0.108 0.000 2.397 242 Q HA 0.601 4.937 4.340 -0.005 0.000 0.275 242 Q C -1.379 174.838 176.000 0.360 0.000 1.090 242 Q CA -1.243 54.679 55.803 0.198 0.000 0.809 242 Q CB 3.683 32.577 28.738 0.260 0.000 1.362 242 Q HN 0.505 nan 8.270 nan 0.000 0.431 243 K N 2.026 122.714 120.400 0.480 0.000 2.557 243 K HA 0.437 4.754 4.320 -0.005 0.000 0.261 243 K C -1.901 174.799 176.600 0.166 0.000 0.932 243 K CA -0.573 55.850 56.287 0.227 0.000 0.829 243 K CB 1.869 34.512 32.500 0.239 0.000 1.358 243 K HN 0.740 nan 8.250 nan 0.000 0.430 244 W N 1.274 122.499 121.300 -0.125 0.000 2.962 244 W HA 0.837 5.493 4.660 -0.007 0.000 0.341 244 W C -1.788 174.633 176.519 -0.164 0.000 1.155 244 W CA -1.132 56.027 57.345 -0.310 0.000 1.165 244 W CB 1.405 30.329 29.460 -0.894 0.000 1.435 244 W HN 0.650 nan 8.180 nan 0.000 0.546 245 A N 1.393 124.420 122.820 0.345 0.000 2.398 245 A HA 0.839 5.155 4.320 -0.005 0.000 0.301 245 A C -1.422 176.563 177.584 0.669 0.000 1.041 245 A CA -0.558 51.720 52.037 0.402 0.000 0.711 245 A CB 1.224 20.369 19.000 0.243 0.000 1.240 245 A HN 1.256 nan 8.150 nan 0.000 0.420 246 A N 1.347 124.501 122.820 0.557 0.000 2.435 246 A HA 0.862 5.179 4.320 -0.005 0.000 0.304 246 A C -0.364 177.195 177.584 -0.042 0.000 1.064 246 A CA -0.154 52.030 52.037 0.245 0.000 0.727 246 A CB 1.437 20.507 19.000 0.115 0.000 1.284 246 A HN 2.235 nan 8.150 nan 0.000 0.415 247 V N -0.478 119.169 119.914 -0.445 0.000 2.914 247 V HA 0.857 4.974 4.120 -0.005 0.000 0.314 247 V C -0.493 175.326 176.094 -0.459 0.000 1.084 247 V CA -0.866 61.158 62.300 -0.461 0.000 0.963 247 V CB 1.444 32.873 31.823 -0.656 0.000 1.025 247 V HN 0.728 nan 8.190 nan 0.000 0.432 248 V N 3.678 123.405 119.914 -0.310 0.000 2.407 248 V HA 0.668 4.785 4.120 -0.005 0.000 0.278 248 V C 0.290 176.185 176.094 -0.333 0.000 1.037 248 V CA -0.066 62.072 62.300 -0.270 0.000 0.900 248 V CB 1.110 32.869 31.823 -0.106 0.000 0.983 248 V HN 1.146 nan 8.190 nan 0.000 0.459 249 V N 2.998 122.682 119.914 -0.385 0.000 2.769 249 V HA 0.662 4.778 4.120 -0.005 0.000 0.312 249 V C -2.736 173.241 176.094 -0.195 0.000 1.061 249 V CA -2.717 59.355 62.300 -0.379 0.000 0.931 249 V CB 2.095 33.526 31.823 -0.654 0.000 1.010 249 V HN 0.641 nan 8.190 nan 0.000 0.433 250 P HA 0.187 nan 4.420 nan 0.000 0.225 250 P C 0.857 178.137 177.300 -0.035 0.000 1.768 250 P CA 0.991 64.054 63.100 -0.062 0.000 0.943 250 P CB -0.373 31.305 31.700 -0.036 0.000 1.936 251 S N 0.234 115.899 115.700 -0.058 0.000 4.150 251 S HA -0.283 4.184 4.470 -0.005 0.000 0.575 251 S C 1.771 176.368 174.600 -0.005 0.000 1.878 251 S CA 1.020 59.207 58.200 -0.023 0.000 4.245 251 S CB -2.296 60.900 63.200 -0.007 0.000 0.231 251 S HN 0.385 nan 8.310 nan 0.000 0.469 252 G N 1.843 110.650 108.800 0.013 0.000 3.079 252 G HA2 0.290 4.246 3.960 -0.005 0.000 0.205 252 G HA3 0.290 4.246 3.960 -0.005 0.000 0.205 252 G C 0.579 175.517 174.900 0.063 0.000 1.203 252 G CA 0.757 45.878 45.100 0.035 0.000 0.929 252 G HN 0.829 nan 8.290 nan 0.000 0.498 253 E N -0.507 119.740 120.200 0.078 0.000 2.624 253 E HA 0.103 4.450 4.350 -0.005 0.000 0.210 253 E C 1.145 177.884 176.600 0.232 0.000 0.997 253 E CA -0.163 56.318 56.400 0.134 0.000 0.999 253 E CB 0.482 30.266 29.700 0.139 0.000 1.040 253 E HN 0.422 nan 8.360 nan 0.000 0.469 254 E N 0.899 121.202 120.200 0.172 0.000 2.118 254 E HA -0.207 4.139 4.350 -0.005 0.000 0.195 254 E C 1.628 178.438 176.600 0.350 0.000 0.992 254 E CA 0.893 57.419 56.400 0.210 0.000 0.804 254 E CB 0.031 29.790 29.700 0.098 0.000 0.741 254 E HN 0.115 nan 8.360 nan 0.000 0.458 255 Q N 0.369 120.335 119.800 0.277 0.000 2.437 255 Q HA -0.081 4.255 4.340 -0.005 0.000 0.210 255 Q C 1.775 177.889 176.000 0.191 0.000 0.972 255 Q CA 0.965 56.910 55.803 0.237 0.000 0.903 255 Q CB -0.075 28.766 28.738 0.173 0.000 0.967 255 Q HN 0.490 nan 8.270 nan 0.000 0.486 256 R N -1.761 118.839 120.500 0.166 0.000 2.317 256 R HA 0.081 4.418 4.340 -0.005 0.000 0.208 256 R C -0.197 176.084 176.300 -0.030 0.000 0.914 256 R CA 0.014 56.131 56.100 0.028 0.000 1.060 256 R CB 0.093 30.346 30.300 -0.079 0.000 1.015 256 R HN -0.019 nan 8.270 nan 0.000 0.498 257 Y N 1.573 121.985 120.300 0.187 0.000 2.330 257 Y HA 0.302 4.849 4.550 -0.005 0.000 0.336 257 Y C 0.283 176.444 175.900 0.435 0.000 1.036 257 Y CA -0.502 57.785 58.100 0.312 0.000 1.125 257 Y CB 1.984 40.582 38.460 0.231 0.000 1.194 257 Y HN 0.031 nan 8.280 nan 0.000 0.469 258 T N -0.403 114.485 114.554 0.557 0.000 2.876 258 T HA 0.468 4.815 4.350 -0.005 0.000 0.289 258 T C -0.852 173.819 174.700 -0.047 0.000 1.014 258 T CA -0.869 61.370 62.100 0.232 0.000 0.986 258 T CB 1.161 70.080 68.868 0.086 0.000 1.021 258 T HN 0.759 nan 8.240 nan 0.000 0.458 259 c N 3.927 122.194 118.600 -0.556 0.000 2.358 259 c HA 0.614 5.180 4.570 -0.005 0.000 0.342 259 c C -0.434 173.305 174.090 -0.585 0.000 1.234 259 c CA -0.323 55.498 56.329 -0.846 0.000 1.969 259 c CB -0.602 41.240 42.510 -1.113 0.000 2.346 259 c HN 1.003 nan 8.230 nan 0.000 0.525 260 H N 3.650 122.540 119.070 -0.300 0.000 2.547 260 H HA 0.558 5.110 4.556 -0.006 0.000 0.342 260 H C -0.829 174.406 175.328 -0.155 0.000 1.048 260 H CA -0.305 55.645 56.048 -0.164 0.000 1.204 260 H CB 1.969 31.670 29.762 -0.102 0.000 1.493 260 H HN 0.548 nan 8.280 nan 0.000 0.511 261 V N 4.224 124.114 119.914 -0.040 0.000 2.487 261 V HA 0.266 4.382 4.120 -0.005 0.000 0.298 261 V C -0.963 175.113 176.094 -0.031 0.000 1.028 261 V CA -0.423 61.838 62.300 -0.066 0.000 0.860 261 V CB 1.938 33.696 31.823 -0.110 0.000 0.991 261 V HN 0.767 nan 8.190 nan 0.000 0.427 262 Q N 5.829 125.608 119.800 -0.034 0.000 2.331 262 Q HA 0.546 4.883 4.340 -0.005 0.000 0.267 262 Q C -1.368 174.638 176.000 0.010 0.000 1.006 262 Q CA -0.557 55.239 55.803 -0.013 0.000 0.818 262 Q CB 2.045 30.769 28.738 -0.023 0.000 1.276 262 Q HN 0.882 nan 8.270 nan 0.000 0.450 263 H N 1.228 120.242 119.070 -0.093 0.000 3.079 263 H HA 0.043 4.596 4.556 -0.006 0.000 0.356 263 H C -0.092 175.210 175.328 -0.043 0.000 1.221 263 H CA -0.193 55.798 56.048 -0.095 0.000 1.185 263 H CB 2.035 31.713 29.762 -0.140 0.000 1.882 263 H HN 0.849 nan 8.280 nan 0.000 0.543 264 E N 2.225 122.079 120.200 -0.577 0.000 2.130 264 E HA -0.127 4.220 4.350 -0.005 0.000 0.196 264 E C 1.522 178.099 176.600 -0.038 0.000 0.998 264 E CA 1.576 57.795 56.400 -0.301 0.000 0.806 264 E CB -0.253 29.222 29.700 -0.375 0.000 0.738 264 E HN 0.747 nan 8.360 nan 0.000 0.459 265 G N 0.052 108.990 108.800 0.231 0.000 2.744 265 G HA2 0.037 3.994 3.960 -0.005 0.000 0.211 265 G HA3 0.037 3.994 3.960 -0.005 0.000 0.211 265 G C 0.404 175.420 174.900 0.193 0.000 1.143 265 G CA -0.129 45.150 45.100 0.299 0.000 0.788 265 G HN 0.059 nan 8.290 nan 0.000 0.534 266 L N 1.267 122.587 121.223 0.162 0.000 2.287 266 L HA 0.302 4.639 4.340 -0.005 0.000 0.287 266 L C -1.125 175.774 176.870 0.049 0.000 1.022 266 L CA -1.935 52.957 54.840 0.088 0.000 0.814 266 L CB 2.323 44.426 42.059 0.073 0.000 1.217 266 L HN -0.094 nan 8.230 nan 0.000 0.420 267 P HA -0.111 nan 4.420 nan 0.000 0.222 267 P C -0.328 176.982 177.300 0.016 0.000 1.147 267 P CA 1.145 64.259 63.100 0.024 0.000 0.790 267 P CB 0.184 31.898 31.700 0.024 0.000 0.780 268 K N -1.530 118.882 120.400 0.019 0.000 2.556 268 K HA 0.563 4.880 4.320 -0.005 0.000 0.274 268 K C -3.375 173.236 176.600 0.019 0.000 0.966 268 K CA -2.398 53.899 56.287 0.016 0.000 0.865 268 K CB 0.906 33.415 32.500 0.015 0.000 1.444 268 K HN -0.371 nan 8.250 nan 0.000 0.433 269 P HA 0.051 nan 4.420 nan 0.000 0.264 269 P C -0.792 176.519 177.300 0.020 0.000 1.193 269 P CA -0.045 63.074 63.100 0.031 0.000 0.763 269 P CB 0.384 32.121 31.700 0.061 0.000 0.810 270 L N 3.011 124.229 121.223 -0.009 0.000 2.305 270 L HA 0.251 4.588 4.340 -0.005 0.000 0.281 270 L C 0.602 177.395 176.870 -0.128 0.000 1.085 270 L CA 0.098 54.909 54.840 -0.047 0.000 0.813 270 L CB 0.703 42.733 42.059 -0.048 0.000 1.157 270 L HN 0.306 nan 8.230 nan 0.000 0.436 271 T N 4.694 119.153 114.554 -0.158 0.000 2.758 271 T HA 0.537 4.884 4.350 -0.005 0.000 0.285 271 T C -0.556 174.012 174.700 -0.220 0.000 0.981 271 T CA -0.308 61.596 62.100 -0.326 0.000 0.965 271 T CB 1.175 69.901 68.868 -0.235 0.000 0.927 271 T HN 0.170 nan 8.240 nan 0.000 0.448 272 L N 3.681 124.743 121.223 -0.269 0.000 2.354 272 L HA 0.724 5.060 4.340 -0.005 0.000 0.269 272 L C -0.284 176.545 176.870 -0.068 0.000 1.005 272 L CA -0.500 54.256 54.840 -0.139 0.000 0.819 272 L CB 1.771 43.745 42.059 -0.141 0.000 1.311 272 L HN 0.538 nan 8.230 nan 0.000 0.423 273 R N 1.288 121.816 120.500 0.048 0.000 2.888 273 R HA 0.312 4.649 4.340 -0.005 0.000 0.264 273 R C -1.856 174.601 176.300 0.262 0.000 1.045 273 R CA -0.811 55.399 56.100 0.183 0.000 0.962 273 R CB 1.432 31.824 30.300 0.154 0.000 1.210 273 R HN 0.652 nan 8.270 nan 0.000 0.479 274 W N 1.870 123.274 121.300 0.173 0.000 2.304 274 W HA 0.162 4.819 4.660 -0.005 0.000 0.313 274 W C -0.515 176.051 176.519 0.079 0.000 1.323 274 W CA 0.042 57.471 57.345 0.141 0.000 1.223 274 W CB 0.634 30.182 29.460 0.146 0.000 1.237 274 W HN 0.321 nan 8.180 nan 0.000 0.535 275 E N 7.489 127.343 120.200 -0.576 0.000 2.130 275 E HA 0.310 4.657 4.350 -0.005 0.000 0.284 275 E C -1.855 173.988 176.600 -1.262 0.000 1.018 275 E CA -1.633 54.365 56.400 -0.671 0.000 0.817 275 E CB 0.724 30.233 29.700 -0.319 0.000 1.078 275 E HN 0.203 nan 8.360 nan 0.000 0.396 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.437 63.100 -1.106 0.000 0.800 276 P CB 0.000 31.270 31.700 -0.717 0.000 0.726