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 2d16_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRIEVIDIE KPEGVEVIIG QGNFSIFTVD DLARALLTAV PGIKFGIAMN DATA SEQUENCE EAKPQLTRYT GNDPELEALA AKNAVKIGAG HVFVILMKNA YPINVLNTIK DATA SEQUENCE NHPAVAMIYG ASENPFQVIV AETELGRAVI GVVDGKAANK IETDEQKKER DATA SEQUENCE RELVEKIGYK ID 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N 4.522 124.435 119.914 -0.001 0.000 2.595 2 V HA 0.462 4.582 4.120 0.000 0.000 0.269 2 V C -0.854 175.237 176.094 -0.004 0.000 0.982 2 V CA -0.465 61.834 62.300 -0.002 0.000 0.873 2 V CB 1.600 33.422 31.823 -0.001 0.000 1.051 2 V HN 0.844 nan 8.190 nan 0.000 0.466 3 R N 3.877 124.373 120.500 -0.006 0.000 2.294 3 R HA 0.700 5.040 4.340 0.000 0.000 0.319 3 R C -0.731 175.562 176.300 -0.011 0.000 0.984 3 R CA -0.404 55.691 56.100 -0.008 0.000 0.861 3 R CB 1.918 32.214 30.300 -0.007 0.000 1.104 3 R HN 0.549 nan 8.270 nan 0.000 0.451 4 I N 3.107 123.669 120.570 -0.013 0.000 2.392 4 I HA 0.231 4.401 4.170 0.000 0.000 0.295 4 I C 0.273 176.378 176.117 -0.020 0.000 0.985 4 I CA -0.360 60.929 61.300 -0.019 0.000 1.221 4 I CB 1.516 39.504 38.000 -0.020 0.000 1.366 4 I HN 0.657 nan 8.210 nan 0.000 0.467 5 E N 5.362 125.548 120.200 -0.025 0.000 2.393 5 E HA 0.657 5.007 4.350 0.000 0.000 0.273 5 E C -1.787 174.795 176.600 -0.031 0.000 0.918 5 E CA -0.885 55.501 56.400 -0.024 0.000 0.773 5 E CB 2.497 32.185 29.700 -0.019 0.000 1.275 5 E HN 0.232 nan 8.360 nan 0.000 0.451 6 V N 2.741 122.638 119.914 -0.029 0.000 2.398 6 V HA 0.396 4.516 4.120 0.000 0.000 0.286 6 V C -0.191 175.888 176.094 -0.025 0.000 1.026 6 V CA -0.604 61.675 62.300 -0.035 0.000 0.868 6 V CB 1.053 32.854 31.823 -0.036 0.000 0.982 6 V HN 0.604 nan 8.190 nan 0.000 0.443 7 I N 3.796 124.351 120.570 -0.025 0.000 2.362 7 I HA 0.373 4.543 4.170 0.000 0.000 0.289 7 I C -0.399 175.723 176.117 0.008 0.000 0.994 7 I CA -0.471 60.824 61.300 -0.008 0.000 1.158 7 I CB 1.618 39.614 38.000 -0.006 0.000 1.315 7 I HN 0.522 nan 8.210 nan 0.000 0.451 8 D N 7.053 127.462 120.400 0.015 0.000 2.295 8 D HA 0.246 4.886 4.640 0.000 0.000 0.248 8 D C 0.112 176.444 176.300 0.053 0.000 1.154 8 D CA -0.256 53.764 54.000 0.033 0.000 0.857 8 D CB 1.892 42.706 40.800 0.022 0.000 1.117 8 D HN 0.183 nan 8.370 nan 0.000 0.468 9 I N 2.065 122.694 120.570 0.099 0.000 2.533 9 I HA -0.035 4.135 4.170 0.000 0.000 0.284 9 I C 1.020 177.171 176.117 0.056 0.000 1.109 9 I CA 0.304 61.658 61.300 0.090 0.000 1.412 9 I CB 0.173 38.256 38.000 0.139 0.000 1.396 9 I HN 0.320 nan 8.210 nan 0.000 0.543 10 E N 8.316 128.533 120.200 0.029 0.000 2.130 10 E HA 0.354 4.704 4.350 0.000 0.000 0.284 10 E C -0.827 175.779 176.600 0.010 0.000 1.018 10 E CA -0.521 55.889 56.400 0.017 0.000 0.817 10 E CB 0.696 30.399 29.700 0.006 0.000 1.078 10 E HN 0.645 nan 8.360 nan 0.000 0.396 11 K N 3.124 123.531 120.400 0.013 0.000 2.562 11 K HA 0.516 4.836 4.320 0.000 0.000 0.267 11 K C -2.964 173.643 176.600 0.011 0.000 0.938 11 K CA -1.637 54.654 56.287 0.007 0.000 0.840 11 K CB 1.099 33.600 32.500 0.001 0.000 1.390 11 K HN 0.147 nan 8.250 nan 0.000 0.428 12 P HA 0.078 nan 4.420 nan 0.000 0.274 12 P C -0.909 176.402 177.300 0.017 0.000 1.246 12 P CA -0.521 62.585 63.100 0.010 0.000 0.795 12 P CB 0.596 32.300 31.700 0.005 0.000 1.006 13 E N 0.202 120.414 120.200 0.020 0.000 2.452 13 E HA 0.192 4.542 4.350 0.000 0.000 0.261 13 E C 1.000 177.618 176.600 0.031 0.000 0.987 13 E CA 0.941 57.358 56.400 0.027 0.000 0.926 13 E CB -0.376 29.339 29.700 0.026 0.000 0.934 13 E HN 0.735 nan 8.360 nan 0.000 0.452 14 G N 2.634 111.459 108.800 0.042 0.000 2.253 14 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 14 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 14 G C 0.165 175.094 174.900 0.048 0.000 0.998 14 G CA 0.139 45.271 45.100 0.053 0.000 0.621 14 G HN 0.536 nan 8.290 nan 0.000 0.524 15 V N 2.451 122.383 119.914 0.031 0.000 2.530 15 V HA 0.428 4.548 4.120 0.000 0.000 0.282 15 V C 0.384 176.488 176.094 0.016 0.000 1.048 15 V CA -0.502 61.809 62.300 0.019 0.000 0.997 15 V CB 1.607 33.436 31.823 0.010 0.000 0.987 15 V HN 0.329 nan 8.190 nan 0.000 0.477 16 E N 3.033 123.241 120.200 0.013 0.000 2.266 16 E HA 0.440 4.790 4.350 0.000 0.000 0.277 16 E C -0.659 175.907 176.600 -0.055 0.000 1.018 16 E CA -0.325 56.074 56.400 -0.002 0.000 0.840 16 E CB 2.420 32.139 29.700 0.032 0.000 1.082 16 E HN 0.395 nan 8.360 nan 0.000 0.395 17 V N 4.326 124.152 119.914 -0.148 0.000 2.628 17 V HA 0.539 4.659 4.120 0.000 0.000 0.306 17 V C -0.862 175.061 176.094 -0.285 0.000 1.045 17 V CA -0.627 61.533 62.300 -0.233 0.000 0.905 17 V CB 1.274 32.870 31.823 -0.378 0.000 0.997 17 V HN 0.533 nan 8.190 nan 0.000 0.436 18 I N 6.995 127.462 120.570 -0.172 0.000 2.499 18 I HA 0.501 4.671 4.170 0.000 0.000 0.288 18 I C -1.090 174.976 176.117 -0.084 0.000 1.048 18 I CA -0.568 60.669 61.300 -0.104 0.000 1.062 18 I CB 1.991 39.999 38.000 0.012 0.000 1.238 18 I HN 0.347 nan 8.210 nan 0.000 0.426 19 I N 4.489 125.004 120.570 -0.092 0.000 2.433 19 I HA 0.741 4.911 4.170 0.000 0.000 0.292 19 I C 0.429 176.431 176.117 -0.193 0.000 1.001 19 I CA -0.254 60.982 61.300 -0.107 0.000 1.119 19 I CB 1.401 39.423 38.000 0.038 0.000 1.289 19 I HN 0.703 nan 8.210 nan 0.000 0.438 20 G N 4.173 112.495 108.800 -0.797 0.000 2.727 20 G HA2 0.565 4.525 3.960 0.000 0.000 0.289 20 G HA3 0.565 4.525 3.960 0.000 0.000 0.289 20 G C -1.710 172.726 174.900 -0.774 0.000 1.418 20 G CA -0.357 44.115 45.100 -1.046 0.000 0.818 20 G HN 0.416 nan 8.290 nan 0.000 0.486 21 Q N -0.674 118.911 119.800 -0.357 0.000 2.325 21 Q HA 0.673 5.013 4.340 0.000 0.000 0.270 21 Q C 0.117 176.262 176.000 0.242 0.000 1.020 21 Q CA -0.084 55.738 55.803 0.032 0.000 0.785 21 Q CB 1.539 30.259 28.738 -0.031 0.000 1.259 21 Q HN 0.908 nan 8.270 nan 0.000 0.452 22 G N 2.401 111.403 108.800 0.338 0.000 3.257 22 G HA2 0.526 4.486 3.960 0.000 0.000 0.205 22 G HA3 0.526 4.486 3.960 0.000 0.000 0.205 22 G C -1.238 173.591 174.900 -0.119 0.000 1.234 22 G CA -0.490 44.736 45.100 0.211 0.000 0.918 22 G HN 0.669 nan 8.290 nan 0.000 0.602 23 N N -1.945 116.626 118.700 -0.215 0.000 2.710 23 N HA 0.291 5.031 4.740 0.000 0.000 0.257 23 N C -0.931 174.563 175.510 -0.027 0.000 1.327 23 N CA -0.522 52.200 53.050 -0.548 0.000 0.861 23 N CB 1.685 40.039 38.487 -0.220 0.000 1.532 23 N HN 0.804 nan 8.380 nan 0.000 0.499 24 F N 1.924 121.823 119.950 -0.084 0.000 2.905 24 F HA -0.225 4.302 4.527 -0.000 0.000 0.291 24 F C 0.927 176.848 175.800 0.200 0.000 1.002 24 F CA 0.759 58.846 58.000 0.145 0.000 0.978 24 F CB -2.218 36.849 39.000 0.112 0.000 1.036 24 F HN 0.468 nan 8.300 nan 0.000 0.820 25 S N 1.357 117.287 115.700 0.382 0.000 2.381 25 S HA -0.267 4.203 4.470 0.000 0.000 0.230 25 S C 2.212 176.834 174.600 0.038 0.000 1.052 25 S CA 2.131 60.457 58.200 0.210 0.000 1.068 25 S CB -0.404 62.960 63.200 0.273 0.000 0.918 25 S HN 0.797 nan 8.310 nan 0.000 0.448 26 I N -1.193 119.396 120.570 0.031 0.000 2.361 26 I HA -0.120 4.050 4.170 0.000 0.000 0.251 26 I C 2.146 178.127 176.117 -0.226 0.000 1.133 26 I CA 1.638 62.898 61.300 -0.067 0.000 1.413 26 I CB -0.448 37.561 38.000 0.016 0.000 1.073 26 I HN 0.234 nan 8.210 nan 0.000 0.424 27 F N 2.407 121.938 119.950 -0.699 0.000 2.188 27 F HA -0.019 4.508 4.527 -0.000 0.000 0.289 27 F C 2.396 177.965 175.800 -0.385 0.000 1.082 27 F CA 1.836 59.404 58.000 -0.721 0.000 1.282 27 F CB -0.571 37.550 39.000 -1.466 0.000 1.060 27 F HN -0.098 nan 8.300 nan 0.000 0.493 28 T N 0.387 114.769 114.554 -0.287 0.000 2.788 28 T HA -0.201 4.149 4.350 0.000 0.000 0.268 28 T C 2.176 176.646 174.700 -0.384 0.000 1.044 28 T CA 1.468 63.388 62.100 -0.300 0.000 1.139 28 T CB -0.779 68.025 68.868 -0.106 0.000 0.867 28 T HN 0.229 nan 8.240 nan 0.000 0.454 29 V N 1.743 121.505 119.914 -0.254 0.000 2.332 29 V HA -0.226 3.894 4.120 0.000 0.000 0.248 29 V C 2.013 177.980 176.094 -0.212 0.000 1.055 29 V CA 2.165 64.353 62.300 -0.186 0.000 1.038 29 V CB -0.456 31.315 31.823 -0.087 0.000 0.651 29 V HN 0.380 nan 8.190 nan 0.000 0.450 30 D N -0.716 119.516 120.400 -0.281 0.000 2.120 30 D HA -0.094 4.546 4.640 0.000 0.000 0.202 30 D C 1.894 178.008 176.300 -0.309 0.000 0.972 30 D CA 1.531 55.375 54.000 -0.260 0.000 0.837 30 D CB -0.320 40.316 40.800 -0.273 0.000 0.989 30 D HN 0.567 nan 8.370 nan 0.000 0.469 31 D N -0.529 119.557 120.400 -0.523 0.000 2.144 31 D HA -0.119 4.521 4.640 0.000 0.000 0.199 31 D C 1.852 178.008 176.300 -0.241 0.000 0.984 31 D CA 0.421 54.152 54.000 -0.448 0.000 0.834 31 D CB 0.063 40.384 40.800 -0.799 0.000 0.955 31 D HN -0.009 nan 8.370 nan 0.000 0.465 32 L N 0.114 121.093 121.223 -0.407 0.000 2.156 32 L HA 0.145 4.485 4.340 0.000 0.000 0.208 32 L C 2.023 178.737 176.870 -0.260 0.000 1.095 32 L CA 1.591 56.163 54.840 -0.448 0.000 0.770 32 L CB -0.889 40.750 42.059 -0.700 0.000 0.914 32 L HN 0.053 nan 8.230 nan 0.000 0.439 33 A N -0.367 122.361 122.820 -0.153 0.000 1.902 33 A HA -0.206 4.114 4.320 0.000 0.000 0.217 33 A C 2.427 180.054 177.584 0.072 0.000 1.181 33 A CA 1.656 53.733 52.037 0.066 0.000 0.623 33 A CB -0.499 18.626 19.000 0.208 0.000 0.818 33 A HN 0.462 nan 8.150 nan 0.000 0.443 34 R N -0.600 119.896 120.500 -0.005 0.000 2.096 34 R HA -0.103 4.237 4.340 0.000 0.000 0.235 34 R C 2.471 178.761 176.300 -0.017 0.000 1.127 34 R CA 1.192 57.293 56.100 0.002 0.000 0.968 34 R CB -0.469 29.810 30.300 -0.035 0.000 0.861 34 R HN 0.527 nan 8.270 nan 0.000 0.440 35 A N 1.250 124.042 122.820 -0.047 0.000 1.902 35 A HA -0.126 4.194 4.320 0.000 0.000 0.217 35 A C 2.176 179.702 177.584 -0.098 0.000 1.181 35 A CA 1.097 53.109 52.037 -0.042 0.000 0.623 35 A CB -0.514 18.489 19.000 0.005 0.000 0.818 35 A HN 0.184 nan 8.150 nan 0.000 0.443 36 L N -0.624 120.474 121.223 -0.208 0.000 2.079 36 L HA -0.183 4.157 4.340 0.000 0.000 0.210 36 L C 2.413 179.164 176.870 -0.198 0.000 1.081 36 L CA 0.933 55.569 54.840 -0.341 0.000 0.752 36 L CB -0.487 41.061 42.059 -0.852 0.000 0.896 36 L HN 0.382 nan 8.230 nan 0.000 0.433 37 L N -0.459 120.732 121.223 -0.054 0.000 2.191 37 L HA -0.181 4.159 4.340 0.000 0.000 0.212 37 L C 2.627 179.504 176.870 0.012 0.000 1.103 37 L CA 1.678 56.552 54.840 0.057 0.000 0.769 37 L CB -0.781 41.343 42.059 0.109 0.000 0.908 37 L HN 0.464 nan 8.230 nan 0.000 0.438 38 T N -3.941 110.605 114.554 -0.013 0.000 3.088 38 T HA 0.124 4.474 4.350 0.000 0.000 0.259 38 T C 1.788 176.479 174.700 -0.015 0.000 1.122 38 T CA 0.575 62.670 62.100 -0.009 0.000 1.095 38 T CB 0.146 69.009 68.868 -0.008 0.000 0.930 38 T HN 0.251 nan 8.240 nan 0.000 0.508 39 A N 1.112 123.913 122.820 -0.033 0.000 1.872 39 A HA 0.466 4.786 4.320 0.000 0.000 0.214 39 A C 0.961 178.536 177.584 -0.015 0.000 1.187 39 A CA 0.689 52.709 52.037 -0.029 0.000 0.614 39 A CB -0.091 18.876 19.000 -0.054 0.000 0.826 39 A HN 0.462 nan 8.150 nan 0.000 0.442 40 V N 0.348 120.252 119.914 -0.018 0.000 2.668 40 V HA 0.333 4.453 4.120 0.000 0.000 0.304 40 V C -2.933 173.160 176.094 -0.002 0.000 1.071 40 V CA -1.622 60.672 62.300 -0.010 0.000 0.894 40 V CB 1.866 33.675 31.823 -0.023 0.000 1.008 40 V HN 0.131 nan 8.190 nan 0.000 0.425 41 P HA 0.324 nan 4.420 nan 0.000 0.267 41 P C 0.958 178.260 177.300 0.003 0.000 1.205 41 P CA 1.298 64.401 63.100 0.005 0.000 0.765 41 P CB 0.775 32.476 31.700 0.002 0.000 0.828 42 G N 2.943 111.750 108.800 0.013 0.000 2.176 42 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 42 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 42 G C 0.301 175.213 174.900 0.020 0.000 0.979 42 G CA -0.220 44.885 45.100 0.009 0.000 0.641 42 G HN 0.630 nan 8.290 nan 0.000 0.530 43 I N 0.991 121.586 120.570 0.042 0.000 2.775 43 I HA 0.297 4.467 4.170 0.000 0.000 0.290 43 I C -0.180 176.035 176.117 0.163 0.000 1.203 43 I CA 0.231 61.578 61.300 0.079 0.000 1.433 43 I CB 0.283 38.330 38.000 0.077 0.000 1.354 43 I HN -0.100 nan 8.210 nan 0.000 0.579 44 K N 8.645 129.130 120.400 0.142 0.000 2.292 44 K HA 0.528 4.848 4.320 0.000 0.000 0.257 44 K C -0.946 175.768 176.600 0.189 0.000 0.940 44 K CA -0.371 55.970 56.287 0.090 0.000 0.811 44 K CB 1.911 34.415 32.500 0.008 0.000 1.120 44 K HN 0.582 nan 8.250 nan 0.000 0.428 45 F N -1.934 118.001 119.950 -0.024 0.000 2.817 45 F HA 0.731 5.258 4.527 -0.000 0.000 0.317 45 F C -0.735 175.062 175.800 -0.005 0.000 1.168 45 F CA -1.254 56.735 58.000 -0.018 0.000 0.911 45 F CB 1.359 40.347 39.000 -0.021 0.000 1.337 45 F HN 0.407 nan 8.300 nan 0.000 0.464 46 G N 1.068 109.972 108.800 0.173 0.000 2.617 46 G HA2 0.666 4.626 3.960 0.000 0.000 0.306 46 G HA3 0.666 4.626 3.960 0.000 0.000 0.306 46 G C -2.334 172.731 174.900 0.274 0.000 1.360 46 G CA -0.988 44.171 45.100 0.098 0.000 0.983 46 G HN 1.077 nan 8.290 nan 0.000 0.496 47 I N 1.131 121.858 120.570 0.261 0.000 2.619 47 I HA 0.780 4.950 4.170 0.000 0.000 0.292 47 I C -0.587 175.650 176.117 0.201 0.000 1.100 47 I CA -1.005 60.437 61.300 0.237 0.000 1.043 47 I CB 2.036 40.173 38.000 0.228 0.000 1.239 47 I HN 0.717 nan 8.210 nan 0.000 0.420 48 A N 7.992 130.927 122.820 0.191 0.000 2.435 48 A HA 0.864 5.184 4.320 0.000 0.000 0.304 48 A C -1.292 176.411 177.584 0.200 0.000 1.064 48 A CA -0.663 51.490 52.037 0.195 0.000 0.727 48 A CB 1.955 21.049 19.000 0.156 0.000 1.284 48 A HN 0.805 nan 8.150 nan 0.000 0.415 49 M N 2.109 121.817 119.600 0.181 0.000 2.378 49 M HA 0.371 4.851 4.480 0.000 0.000 0.289 49 M C -1.691 174.714 176.300 0.174 0.000 1.136 49 M CA -0.600 54.825 55.300 0.208 0.000 0.917 49 M CB 1.832 34.545 32.600 0.188 0.000 1.669 49 M HN 0.740 nan 8.290 nan 0.000 0.461 50 N N 3.385 122.192 118.700 0.178 0.000 2.472 50 N HA 0.193 4.933 4.740 0.000 0.000 0.277 50 N C -1.304 174.279 175.510 0.122 0.000 1.081 50 N CA -0.141 52.987 53.050 0.129 0.000 0.973 50 N CB 1.387 39.933 38.487 0.098 0.000 1.105 50 N HN 0.625 nan 8.380 nan 0.000 0.470 51 E N 1.208 121.456 120.200 0.080 0.000 2.113 51 E HA 0.415 4.765 4.350 0.000 0.000 0.273 51 E C 0.238 176.833 176.600 -0.009 0.000 0.924 51 E CA -0.660 55.769 56.400 0.048 0.000 0.764 51 E CB 1.006 30.755 29.700 0.083 0.000 1.104 51 E HN 0.616 nan 8.360 nan 0.000 0.406 52 A N 5.689 128.454 122.820 -0.091 0.000 1.845 52 A HA -0.208 4.112 4.320 0.000 0.000 0.215 52 A C 1.991 179.558 177.584 -0.029 0.000 1.195 52 A CA 1.795 53.788 52.037 -0.074 0.000 0.616 52 A CB -0.357 18.563 19.000 -0.134 0.000 0.832 52 A HN 0.781 nan 8.150 nan 0.000 0.443 53 K N -0.290 120.099 120.400 -0.020 0.000 2.032 53 K HA -0.176 4.144 4.320 0.000 0.000 0.218 53 K C -0.880 175.727 176.600 0.012 0.000 1.054 53 K CA 2.060 58.349 56.287 0.004 0.000 0.941 53 K CB -0.854 31.656 32.500 0.017 0.000 0.720 53 K HN 0.487 nan 8.250 nan 0.000 0.449 54 P HA 0.018 nan 4.420 nan 0.000 0.255 54 P C -1.076 176.238 177.300 0.022 0.000 1.248 54 P CA 0.372 63.486 63.100 0.024 0.000 0.807 54 P CB 0.320 32.039 31.700 0.033 0.000 1.150 55 Q N -0.267 119.543 119.800 0.018 0.000 2.451 55 Q HA -0.145 4.195 4.340 0.000 0.000 0.305 55 Q C -0.626 175.392 176.000 0.029 0.000 1.345 55 Q CA 0.337 56.151 55.803 0.018 0.000 0.854 55 Q CB -1.966 26.780 28.738 0.014 0.000 1.162 55 Q HN 0.430 nan 8.270 nan 0.000 0.440 56 L N -0.156 121.090 121.223 0.039 0.000 2.362 56 L HA 0.497 4.837 4.340 0.000 0.000 0.271 56 L C 0.349 177.261 176.870 0.070 0.000 1.002 56 L CA -0.741 54.131 54.840 0.053 0.000 0.818 56 L CB 2.104 44.194 42.059 0.052 0.000 1.298 56 L HN -0.088 nan 8.230 nan 0.000 0.420 57 T N 3.209 117.815 114.554 0.086 0.000 2.733 57 T HA 0.386 4.736 4.350 0.000 0.000 0.294 57 T C -0.013 174.782 174.700 0.158 0.000 0.956 57 T CA -0.673 61.495 62.100 0.113 0.000 0.987 57 T CB 0.303 69.232 68.868 0.101 0.000 0.920 57 T HN 0.285 nan 8.240 nan 0.000 0.470 58 R N 2.754 123.338 120.500 0.139 0.000 2.500 58 R HA 0.590 4.930 4.340 0.000 0.000 0.277 58 R C -0.567 175.845 176.300 0.185 0.000 1.026 58 R CA -0.634 55.528 56.100 0.103 0.000 1.058 58 R CB 0.811 31.130 30.300 0.032 0.000 1.078 58 R HN 0.817 nan 8.270 nan 0.000 0.509 59 Y N -3.182 117.120 120.300 0.004 0.000 2.656 59 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 59 Y C -0.658 175.230 175.900 -0.020 0.000 1.179 59 Y CA -0.823 57.278 58.100 0.002 0.000 1.050 59 Y CB 1.715 40.179 38.460 0.007 0.000 1.308 59 Y HN 0.699 nan 8.280 nan 0.000 0.456 60 T N -0.188 114.422 114.554 0.094 0.000 2.661 60 T HA 0.713 5.063 4.350 0.000 0.000 0.303 60 T C -0.550 174.156 174.700 0.011 0.000 1.658 60 T CA 0.182 62.275 62.100 -0.012 0.000 0.974 60 T CB 0.802 69.611 68.868 -0.098 0.000 1.857 60 T HN 2.366 nan 8.240 nan 0.000 0.475 61 G N 1.260 109.970 108.800 -0.150 0.000 2.302 61 G HA2 0.264 4.224 3.960 0.000 0.000 0.264 61 G HA3 0.264 4.224 3.960 0.000 0.000 0.264 61 G C -1.320 173.262 174.900 -0.530 0.000 1.335 61 G CA 0.497 45.266 45.100 -0.552 0.000 0.982 61 G HN 1.501 nan 8.290 nan 0.000 0.473 62 N N -0.015 118.267 118.700 -0.696 0.000 2.387 62 N HA 0.403 5.143 4.740 0.000 0.000 0.259 62 N C -0.832 174.522 175.510 -0.260 0.000 1.369 62 N CA 0.355 53.178 53.050 -0.378 0.000 0.867 62 N CB 1.340 39.630 38.487 -0.329 0.000 1.341 62 N HN 0.624 nan 8.380 nan 0.000 0.495 63 D N -0.239 120.018 120.400 -0.238 0.000 2.616 63 D HA 0.385 5.025 4.640 0.000 0.000 0.238 63 D C -2.140 174.104 176.300 -0.094 0.000 1.354 63 D CA -1.471 52.446 54.000 -0.138 0.000 0.970 63 D CB 2.348 43.074 40.800 -0.123 0.000 1.369 63 D HN -0.227 nan 8.370 nan 0.000 0.585 64 P HA -0.206 nan 4.420 nan 0.000 0.215 64 P C 1.035 178.304 177.300 -0.052 0.000 1.163 64 P CA 1.064 64.139 63.100 -0.041 0.000 0.894 64 P CB 0.289 31.970 31.700 -0.032 0.000 0.791 65 E N -0.364 119.807 120.200 -0.048 0.000 2.031 65 E HA -0.170 4.180 4.350 0.000 0.000 0.193 65 E C 1.933 178.503 176.600 -0.051 0.000 0.994 65 E CA 1.062 57.434 56.400 -0.047 0.000 0.800 65 E CB -0.600 29.079 29.700 -0.035 0.000 0.752 65 E HN 0.113 nan 8.360 nan 0.000 0.447 66 L N 0.542 121.739 121.223 -0.044 0.000 2.201 66 L HA -0.140 4.200 4.340 0.000 0.000 0.212 66 L C 2.391 179.239 176.870 -0.036 0.000 1.105 66 L CA 1.031 55.854 54.840 -0.029 0.000 0.775 66 L CB -0.333 41.720 42.059 -0.009 0.000 0.913 66 L HN 0.207 nan 8.230 nan 0.000 0.440 67 E N 0.307 120.472 120.200 -0.058 0.000 2.047 67 E HA -0.177 4.173 4.350 0.000 0.000 0.191 67 E C 2.369 178.847 176.600 -0.204 0.000 0.987 67 E CA 1.086 57.449 56.400 -0.062 0.000 0.799 67 E CB -0.124 29.584 29.700 0.012 0.000 0.752 67 E HN 0.478 nan 8.360 nan 0.000 0.449 68 A N 1.182 123.882 122.820 -0.199 0.000 1.902 68 A HA -0.165 4.155 4.320 0.000 0.000 0.217 68 A C 2.179 179.663 177.584 -0.166 0.000 1.181 68 A CA 1.097 52.992 52.037 -0.236 0.000 0.623 68 A CB -0.618 18.293 19.000 -0.149 0.000 0.818 68 A HN 0.135 nan 8.150 nan 0.000 0.443 69 L N -0.995 120.168 121.223 -0.100 0.000 2.093 69 L HA -0.152 4.188 4.340 0.000 0.000 0.208 69 L C 3.096 179.937 176.870 -0.049 0.000 1.085 69 L CA 0.907 55.710 54.840 -0.062 0.000 0.755 69 L CB -0.492 41.545 42.059 -0.036 0.000 0.904 69 L HN 0.450 nan 8.230 nan 0.000 0.435 70 A N 0.052 122.848 122.820 -0.040 0.000 1.902 70 A HA -0.171 4.149 4.320 0.000 0.000 0.217 70 A C 2.513 180.090 177.584 -0.011 0.000 1.181 70 A CA 1.725 53.763 52.037 0.001 0.000 0.623 70 A CB -0.671 18.359 19.000 0.050 0.000 0.818 70 A HN 0.396 nan 8.150 nan 0.000 0.443 71 A N -0.315 122.454 122.820 -0.084 0.000 1.898 71 A HA -0.151 4.169 4.320 0.000 0.000 0.216 71 A C 2.140 179.685 177.584 -0.064 0.000 1.181 71 A CA 1.958 53.938 52.037 -0.096 0.000 0.620 71 A CB -0.444 18.357 19.000 -0.331 0.000 0.819 71 A HN 0.553 nan 8.150 nan 0.000 0.442 72 K N -0.344 120.008 120.400 -0.080 0.000 2.057 72 K HA -0.167 4.153 4.320 0.000 0.000 0.207 72 K C 1.775 178.362 176.600 -0.021 0.000 1.049 72 K CA 1.527 57.784 56.287 -0.049 0.000 0.931 72 K CB -0.207 32.261 32.500 -0.052 0.000 0.714 72 K HN 0.455 nan 8.250 nan 0.000 0.440 73 N N 0.511 119.203 118.700 -0.014 0.000 2.142 73 N HA -0.127 4.613 4.740 0.000 0.000 0.186 73 N C 1.752 177.268 175.510 0.011 0.000 1.023 73 N CA 1.273 54.325 53.050 0.002 0.000 0.852 73 N CB -0.199 38.292 38.487 0.006 0.000 0.998 73 N HN 0.275 nan 8.380 nan 0.000 0.424 74 A N 0.842 123.675 122.820 0.021 0.000 1.902 74 A HA -0.084 4.236 4.320 0.000 0.000 0.217 74 A C 2.427 180.032 177.584 0.034 0.000 1.181 74 A CA 1.246 53.307 52.037 0.040 0.000 0.623 74 A CB -0.910 18.133 19.000 0.072 0.000 0.818 74 A HN 0.152 nan 8.150 nan 0.000 0.443 75 V N -0.269 119.660 119.914 0.026 0.000 2.626 75 V HA -0.163 3.957 4.120 0.000 0.000 0.252 75 V C 2.445 178.547 176.094 0.013 0.000 1.067 75 V CA 2.706 65.020 62.300 0.023 0.000 1.081 75 V CB -0.383 31.451 31.823 0.017 0.000 0.686 75 V HN 0.598 nan 8.190 nan 0.000 0.468 76 K N 0.539 120.943 120.400 0.007 0.000 2.025 76 K HA -0.029 4.291 4.320 0.000 0.000 0.207 76 K C 1.772 178.372 176.600 0.000 0.000 1.049 76 K CA 1.913 58.201 56.287 0.002 0.000 0.933 76 K CB -0.571 31.929 32.500 0.000 0.000 0.714 76 K HN 0.520 nan 8.250 nan 0.000 0.438 77 I N -0.402 120.168 120.570 0.001 0.000 2.226 77 I HA -0.190 3.980 4.170 0.000 0.000 0.245 77 I C 1.864 177.979 176.117 -0.004 0.000 1.100 77 I CA 1.388 62.682 61.300 -0.010 0.000 1.374 77 I CB -0.498 37.493 38.000 -0.015 0.000 1.057 77 I HN 0.553 nan 8.210 nan 0.000 0.413 78 G N 0.767 109.573 108.800 0.011 0.000 2.623 78 G HA2 -0.408 3.552 3.960 0.000 0.000 0.241 78 G HA3 -0.408 3.552 3.960 0.000 0.000 0.241 78 G C 0.727 175.639 174.900 0.021 0.000 1.114 78 G CA 0.284 45.394 45.100 0.016 0.000 0.682 78 G HN 0.760 nan 8.290 nan 0.000 0.524 79 A N 1.282 124.111 122.820 0.015 0.000 2.591 79 A HA 0.480 4.800 4.320 0.000 0.000 0.244 79 A C 1.383 178.999 177.584 0.052 0.000 1.031 79 A CA 1.294 53.347 52.037 0.026 0.000 0.767 79 A CB -0.168 18.843 19.000 0.017 0.000 0.942 79 A HN 2.049 nan 8.150 nan 0.000 0.514 80 G N 0.796 109.617 108.800 0.035 0.000 2.432 80 G HA2 0.347 4.307 3.960 0.000 0.000 0.239 80 G HA3 0.347 4.307 3.960 0.000 0.000 0.239 80 G C 0.392 175.367 174.900 0.124 0.000 1.291 80 G CA 0.692 45.796 45.100 0.007 0.000 0.863 80 G HN 1.266 nan 8.290 nan 0.000 0.560 81 H N -1.615 117.532 119.070 0.129 0.000 3.395 81 H HA -0.209 4.347 4.556 0.000 0.000 0.222 81 H C 0.489 175.943 175.328 0.209 0.000 1.099 81 H CA 0.241 56.391 56.048 0.171 0.000 1.182 81 H CB -1.199 28.659 29.762 0.160 0.000 1.188 81 H HN 0.357 nan 8.280 nan 0.000 0.317 82 V N 1.743 121.824 119.914 0.278 0.000 2.649 82 V HA 0.274 4.394 4.120 0.000 0.000 0.292 82 V C 0.294 176.527 176.094 0.232 0.000 1.055 82 V CA 0.333 62.750 62.300 0.195 0.000 1.023 82 V CB 0.602 32.487 31.823 0.103 0.000 0.992 82 V HN 0.304 nan 8.190 nan 0.000 0.480 83 F N 3.366 123.399 119.950 0.139 0.000 2.563 83 F HA 0.901 5.428 4.527 0.000 0.000 0.316 83 F C -0.821 175.027 175.800 0.080 0.000 1.076 83 F CA -1.261 56.793 58.000 0.091 0.000 0.921 83 F CB 1.591 40.622 39.000 0.052 0.000 1.209 83 F HN 0.149 nan 8.300 nan 0.000 0.462 84 V N 4.276 124.346 119.914 0.260 0.000 2.588 84 V HA 0.511 4.631 4.120 0.000 0.000 0.304 84 V C -0.321 175.885 176.094 0.187 0.000 1.042 84 V CA -0.730 61.655 62.300 0.141 0.000 0.877 84 V CB 1.740 33.605 31.823 0.071 0.000 0.996 84 V HN 0.768 nan 8.190 nan 0.000 0.425 85 I N 5.516 126.173 120.570 0.144 0.000 2.465 85 I HA 0.531 4.701 4.170 0.000 0.000 0.291 85 I C -0.900 175.255 176.117 0.064 0.000 1.014 85 I CA -0.511 60.867 61.300 0.130 0.000 1.093 85 I CB 1.970 40.035 38.000 0.108 0.000 1.267 85 I HN 0.320 nan 8.210 nan 0.000 0.431 86 L N 7.476 128.755 121.223 0.093 0.000 2.376 86 L HA 0.657 4.997 4.340 0.000 0.000 0.275 86 L C -0.444 176.489 176.870 0.105 0.000 0.987 86 L CA -0.479 54.394 54.840 0.054 0.000 0.828 86 L CB 1.684 43.763 42.059 0.033 0.000 1.249 86 L HN 0.646 nan 8.230 nan 0.000 0.409 87 M N 2.879 122.521 119.600 0.070 0.000 2.664 87 M HA 0.738 5.218 4.480 0.000 0.000 0.279 87 M C -1.724 174.595 176.300 0.031 0.000 1.275 87 M CA -0.816 54.540 55.300 0.094 0.000 0.829 87 M CB 2.982 35.629 32.600 0.078 0.000 1.727 87 M HN 0.445 nan 8.290 nan 0.000 0.459 88 K N -0.411 120.001 120.400 0.019 0.000 2.522 88 K HA 0.598 4.918 4.320 0.000 0.000 0.275 88 K C -0.787 175.769 176.600 -0.072 0.000 1.006 88 K CA -0.852 55.413 56.287 -0.036 0.000 0.890 88 K CB 1.169 33.658 32.500 -0.018 0.000 1.475 88 K HN 0.854 nan 8.250 nan 0.000 0.441 89 N N -1.421 117.192 118.700 -0.144 0.000 2.782 89 N HA -0.193 4.547 4.740 0.000 0.000 0.251 89 N C -1.293 174.080 175.510 -0.229 0.000 1.101 89 N CA 1.468 54.419 53.050 -0.165 0.000 0.764 89 N CB -1.447 36.997 38.487 -0.073 0.000 1.122 89 N HN 0.915 nan 8.380 nan 0.000 0.561 90 A N -1.176 121.431 122.820 -0.355 0.000 2.599 90 A HA 0.687 5.007 4.320 0.000 0.000 0.294 90 A C -1.628 175.716 177.584 -0.400 0.000 1.055 90 A CA -0.737 51.101 52.037 -0.331 0.000 0.683 90 A CB 0.976 19.899 19.000 -0.129 0.000 1.278 90 A HN 0.045 nan 8.150 nan 0.000 0.412 91 Y N 0.054 120.369 120.300 0.024 0.000 2.549 91 Y HA 0.547 5.097 4.550 -0.000 0.000 0.339 91 Y C -1.784 174.127 175.900 0.017 0.000 1.053 91 Y CA -2.135 55.981 58.100 0.027 0.000 1.105 91 Y CB 1.256 39.746 38.460 0.050 0.000 1.258 91 Y HN 0.451 nan 8.280 nan 0.000 0.478 92 P HA -0.200 nan 4.420 nan 0.000 0.216 92 P C 1.723 179.078 177.300 0.091 0.000 1.150 92 P CA 1.633 64.792 63.100 0.098 0.000 0.843 92 P CB 0.301 32.047 31.700 0.077 0.000 0.787 93 I N -0.966 119.672 120.570 0.114 0.000 2.567 93 I HA -0.240 3.930 4.170 0.000 0.000 0.257 93 I C 0.980 177.154 176.117 0.096 0.000 1.184 93 I CA 1.574 62.925 61.300 0.085 0.000 1.451 93 I CB -0.207 37.836 38.000 0.070 0.000 1.089 93 I HN -0.029 nan 8.210 nan 0.000 0.441 94 N N -0.821 117.950 118.700 0.120 0.000 2.392 94 N HA -0.041 4.699 4.740 0.000 0.000 0.177 94 N C 1.290 176.823 175.510 0.038 0.000 1.066 94 N CA 0.888 53.990 53.050 0.087 0.000 0.895 94 N CB 0.623 39.166 38.487 0.093 0.000 0.988 94 N HN 0.363 nan 8.380 nan 0.000 0.457 95 V N -3.009 116.921 119.914 0.028 0.000 3.485 95 V HA 0.274 4.394 4.120 0.000 0.000 0.280 95 V C 1.420 177.514 176.094 0.000 0.000 1.495 95 V CA -0.035 62.260 62.300 -0.008 0.000 1.018 95 V CB -0.427 31.366 31.823 -0.049 0.000 0.818 95 V HN 0.067 nan 8.190 nan 0.000 0.436 96 L N 1.107 122.343 121.223 0.022 0.000 2.042 96 L HA -0.113 4.227 4.340 0.000 0.000 0.210 96 L C 2.583 179.469 176.870 0.027 0.000 1.076 96 L CA 2.264 57.121 54.840 0.029 0.000 0.749 96 L CB -0.753 41.327 42.059 0.035 0.000 0.893 96 L HN 0.380 nan 8.230 nan 0.000 0.432 97 N N -0.775 117.938 118.700 0.022 0.000 2.223 97 N HA -0.138 4.602 4.740 0.000 0.000 0.185 97 N C 1.814 177.335 175.510 0.018 0.000 1.016 97 N CA 1.584 54.646 53.050 0.021 0.000 0.863 97 N CB -0.462 38.035 38.487 0.018 0.000 0.983 97 N HN 0.241 nan 8.380 nan 0.000 0.429 98 T N 1.179 115.738 114.554 0.008 0.000 2.788 98 T HA 0.025 4.375 4.350 0.000 0.000 0.268 98 T C 2.007 176.715 174.700 0.014 0.000 1.044 98 T CA 0.701 62.802 62.100 0.002 0.000 1.139 98 T CB -0.089 68.763 68.868 -0.026 0.000 0.867 98 T HN 0.192 nan 8.240 nan 0.000 0.454 99 I N 0.489 121.064 120.570 0.007 0.000 2.233 99 I HA -0.103 4.067 4.170 0.000 0.000 0.243 99 I C 2.485 178.643 176.117 0.068 0.000 1.093 99 I CA 1.192 62.501 61.300 0.016 0.000 1.380 99 I CB -0.271 37.755 38.000 0.044 0.000 1.067 99 I HN 0.129 nan 8.210 nan 0.000 0.413 100 K N 0.764 121.202 120.400 0.064 0.000 2.209 100 K HA -0.123 4.197 4.320 0.000 0.000 0.204 100 K C 1.506 178.141 176.600 0.059 0.000 1.048 100 K CA 1.113 57.438 56.287 0.063 0.000 0.940 100 K CB -0.202 32.323 32.500 0.042 0.000 0.729 100 K HN 0.308 nan 8.250 nan 0.000 0.451 101 N N 0.254 118.984 118.700 0.051 0.000 2.467 101 N HA -0.098 4.642 4.740 0.000 0.000 0.184 101 N C 0.200 175.733 175.510 0.038 0.000 1.106 101 N CA 0.397 53.467 53.050 0.034 0.000 0.892 101 N CB -0.095 38.402 38.487 0.018 0.000 0.969 101 N HN 0.247 nan 8.380 nan 0.000 0.454 102 H N 3.167 122.229 119.070 -0.013 0.000 2.803 102 H HA 0.046 4.602 4.556 0.000 0.000 0.330 102 H C -1.306 174.029 175.328 0.012 0.000 1.057 102 H CA -1.002 55.038 56.048 -0.013 0.000 1.458 102 H CB 1.493 31.218 29.762 -0.062 0.000 1.470 102 H HN 0.014 nan 8.280 nan 0.000 0.560 103 P HA -0.080 nan 4.420 nan 0.000 0.228 103 P C 0.493 177.845 177.300 0.086 0.000 1.151 103 P CA 1.017 64.068 63.100 -0.081 0.000 0.770 103 P CB 0.266 31.880 31.700 -0.144 0.000 0.786 104 A N -0.645 122.377 122.820 0.336 0.000 2.430 104 A HA 0.321 4.641 4.320 0.000 0.000 0.243 104 A C 0.630 178.336 177.584 0.203 0.000 1.254 104 A CA -0.089 52.130 52.037 0.304 0.000 0.914 104 A CB 0.159 19.416 19.000 0.428 0.000 0.998 104 A HN 0.021 nan 8.150 nan 0.000 0.515 105 V N 0.348 120.388 119.914 0.209 0.000 2.427 105 V HA 0.480 4.600 4.120 0.000 0.000 0.286 105 V C 1.237 177.405 176.094 0.124 0.000 1.034 105 V CA 0.326 62.721 62.300 0.157 0.000 0.893 105 V CB 1.133 33.040 31.823 0.140 0.000 0.982 105 V HN 0.436 nan 8.190 nan 0.000 0.452 106 A N 5.357 128.245 122.820 0.113 0.000 1.871 106 A HA 0.470 4.790 4.320 0.000 0.000 0.211 106 A C 0.560 178.150 177.584 0.010 0.000 1.207 106 A CA 1.305 53.370 52.037 0.047 0.000 0.620 106 A CB 0.060 19.077 19.000 0.028 0.000 0.860 106 A HN 0.945 nan 8.150 nan 0.000 0.450 107 M N -2.757 116.827 119.600 -0.026 0.000 2.773 107 M HA 0.664 5.144 4.480 0.000 0.000 0.270 107 M C -1.669 174.522 176.300 -0.182 0.000 1.238 107 M CA -0.419 54.815 55.300 -0.111 0.000 0.832 107 M CB 1.027 33.504 32.600 -0.205 0.000 1.672 107 M HN -0.045 nan 8.290 nan 0.000 0.480 108 I N 1.840 122.307 120.570 -0.172 0.000 2.389 108 I HA 0.336 4.506 4.170 0.000 0.000 0.288 108 I C -0.479 175.537 176.117 -0.168 0.000 0.999 108 I CA -0.631 60.578 61.300 -0.151 0.000 1.129 108 I CB 1.605 39.607 38.000 0.003 0.000 1.288 108 I HN 0.752 nan 8.210 nan 0.000 0.444 109 Y N 4.670 124.947 120.300 -0.039 0.000 2.200 109 Y HA 0.122 4.672 4.550 0.000 0.000 0.290 109 Y C 1.569 177.518 175.900 0.082 0.000 1.137 109 Y CA 0.940 59.049 58.100 0.014 0.000 1.163 109 Y CB -0.036 38.431 38.460 0.012 0.000 0.988 109 Y HN 0.646 nan 8.280 nan 0.000 0.518 110 G N -1.908 107.052 108.800 0.265 0.000 2.356 110 G HA2 0.607 4.567 3.960 0.000 0.000 0.294 110 G HA3 0.607 4.567 3.960 0.000 0.000 0.294 110 G C -2.027 172.974 174.900 0.168 0.000 1.423 110 G CA -0.267 44.999 45.100 0.277 0.000 0.806 110 G HN 0.325 nan 8.290 nan 0.000 0.527 111 A N -0.592 122.313 122.820 0.142 0.000 2.555 111 A HA 1.082 5.402 4.320 0.000 0.000 0.297 111 A C -0.175 177.434 177.584 0.042 0.000 1.060 111 A CA 0.623 52.655 52.037 -0.008 0.000 0.710 111 A CB 1.226 20.233 19.000 0.012 0.000 1.282 111 A HN 2.641 nan 8.150 nan 0.000 0.399 112 S N 0.838 116.514 115.700 -0.039 0.000 2.631 112 S HA 0.430 4.900 4.470 0.000 0.000 0.267 112 S C -0.247 174.363 174.600 0.016 0.000 1.096 112 S CA 0.297 58.526 58.200 0.048 0.000 0.911 112 S CB 0.228 63.520 63.200 0.153 0.000 1.175 112 S HN 1.602 nan 8.310 nan 0.000 0.478 113 E N 0.150 120.391 120.200 0.070 0.000 2.583 113 E HA 0.314 4.664 4.350 0.000 0.000 0.213 113 E C -0.114 176.540 176.600 0.090 0.000 0.989 113 E CA -0.703 55.736 56.400 0.065 0.000 0.991 113 E CB -0.051 29.697 29.700 0.079 0.000 1.040 113 E HN 0.422 nan 8.360 nan 0.000 0.481 114 N N 2.393 121.172 118.700 0.132 0.000 2.354 114 N HA 0.180 4.920 4.740 0.000 0.000 0.246 114 N C -2.416 173.193 175.510 0.165 0.000 1.285 114 N CA -1.560 51.569 53.050 0.133 0.000 0.925 114 N CB 0.003 38.572 38.487 0.137 0.000 1.174 114 N HN 0.007 nan 8.380 nan 0.000 0.478 115 P HA 0.128 nan 4.420 nan 0.000 0.267 115 P C -0.951 176.453 177.300 0.174 0.000 1.205 115 P CA 0.440 63.608 63.100 0.114 0.000 0.765 115 P CB 0.189 31.924 31.700 0.059 0.000 0.828 116 F N 2.960 122.912 119.950 0.002 0.000 2.551 116 F HA 0.417 4.944 4.527 0.000 0.000 0.316 116 F C -0.252 175.541 175.800 -0.011 0.000 1.089 116 F CA -0.336 57.663 58.000 -0.002 0.000 0.915 116 F CB 1.931 40.933 39.000 0.004 0.000 1.186 116 F HN 0.245 nan 8.300 nan 0.000 0.456 117 Q N 3.488 123.162 119.800 -0.210 0.000 2.397 117 Q HA 0.674 5.014 4.340 0.000 0.000 0.275 117 Q C -1.673 174.232 176.000 -0.158 0.000 1.090 117 Q CA -1.268 54.475 55.803 -0.100 0.000 0.809 117 Q CB 3.236 31.902 28.738 -0.119 0.000 1.362 117 Q HN 0.405 nan 8.270 nan 0.000 0.431 118 V N 2.932 122.822 119.914 -0.041 0.000 2.409 118 V HA 0.429 4.549 4.120 0.000 0.000 0.291 118 V C -0.404 175.635 176.094 -0.092 0.000 1.020 118 V CA -0.570 61.689 62.300 -0.068 0.000 0.848 118 V CB 1.405 33.215 31.823 -0.022 0.000 0.990 118 V HN 0.640 nan 8.190 nan 0.000 0.430 119 I N 5.438 125.937 120.570 -0.119 0.000 2.325 119 I HA 0.410 4.580 4.170 0.000 0.000 0.291 119 I C -0.418 175.641 176.117 -0.096 0.000 1.019 119 I CA -0.392 60.852 61.300 -0.093 0.000 1.302 119 I CB 1.456 39.404 38.000 -0.086 0.000 1.401 119 I HN 0.265 nan 8.210 nan 0.000 0.485 120 V N 5.691 125.563 119.914 -0.071 0.000 2.555 120 V HA 0.681 4.801 4.120 0.000 0.000 0.302 120 V C 0.167 176.237 176.094 -0.040 0.000 1.038 120 V CA -0.604 61.658 62.300 -0.062 0.000 0.887 120 V CB 1.786 33.577 31.823 -0.053 0.000 0.991 120 V HN 0.832 nan 8.190 nan 0.000 0.434 121 A N 3.463 126.263 122.820 -0.032 0.000 2.330 121 A HA 0.804 5.124 4.320 0.000 0.000 0.327 121 A C -0.484 177.093 177.584 -0.012 0.000 1.155 121 A CA -0.541 51.484 52.037 -0.019 0.000 0.803 121 A CB 1.097 20.090 19.000 -0.013 0.000 1.208 121 A HN 0.879 nan 8.150 nan 0.000 0.477 122 E N 1.379 121.574 120.200 -0.009 0.000 2.187 122 E HA 0.573 4.923 4.350 0.000 0.000 0.268 122 E C 0.033 176.632 176.600 -0.002 0.000 0.896 122 E CA -0.442 55.955 56.400 -0.005 0.000 0.766 122 E CB 1.406 31.102 29.700 -0.005 0.000 1.142 122 E HN 0.792 nan 8.360 nan 0.000 0.408 123 T N 0.773 115.328 114.554 0.001 0.000 2.844 123 T HA 0.300 4.650 4.350 0.000 0.000 0.274 123 T C 0.724 175.425 174.700 0.003 0.000 0.991 123 T CA -0.515 61.586 62.100 0.003 0.000 0.983 123 T CB 0.961 69.833 68.868 0.006 0.000 1.310 123 T HN 0.413 nan 8.240 nan 0.000 0.596 124 E N -0.365 119.837 120.200 0.003 0.000 2.338 124 E HA 0.075 4.425 4.350 0.000 0.000 0.197 124 E C 1.587 178.189 176.600 0.004 0.000 1.007 124 E CA 0.426 56.828 56.400 0.003 0.000 0.849 124 E CB -0.229 29.473 29.700 0.003 0.000 0.774 124 E HN 0.499 nan 8.360 nan 0.000 0.506 125 L N -1.431 119.795 121.223 0.005 0.000 2.121 125 L HA 0.300 4.640 4.340 0.000 0.000 0.200 125 L C 1.000 177.872 176.870 0.004 0.000 1.077 125 L CA 1.804 56.647 54.840 0.005 0.000 0.766 125 L CB -0.136 41.928 42.059 0.007 0.000 0.931 125 L HN 0.078 nan 8.230 nan 0.000 0.452 126 G N -1.354 107.449 108.800 0.005 0.000 2.588 126 G HA2 0.427 4.387 3.960 0.000 0.000 0.281 126 G HA3 0.427 4.387 3.960 0.000 0.000 0.281 126 G C -1.332 173.571 174.900 0.005 0.000 1.223 126 G CA -0.887 44.216 45.100 0.005 0.000 0.871 126 G HN 0.063 nan 8.290 nan 0.000 0.492 127 R N -0.765 119.738 120.500 0.006 0.000 2.778 127 R HA 0.796 5.136 4.340 0.000 0.000 0.277 127 R C -0.756 175.548 176.300 0.007 0.000 0.977 127 R CA -0.400 55.702 56.100 0.002 0.000 0.950 127 R CB 2.263 32.561 30.300 -0.004 0.000 1.165 127 R HN 0.839 nan 8.270 nan 0.000 0.474 128 A N 1.329 124.147 122.820 -0.003 0.000 2.455 128 A HA 0.473 4.793 4.320 0.000 0.000 0.300 128 A C -1.067 176.490 177.584 -0.045 0.000 1.040 128 A CA -0.662 51.376 52.037 0.001 0.000 0.697 128 A CB 1.668 20.680 19.000 0.021 0.000 1.265 128 A HN 0.411 nan 8.150 nan 0.000 0.407 129 V N 3.780 123.636 119.914 -0.095 0.000 2.427 129 V HA 0.158 4.278 4.120 0.000 0.000 0.268 129 V C 1.196 177.193 176.094 -0.162 0.000 1.046 129 V CA 0.505 62.654 62.300 -0.253 0.000 0.970 129 V CB 0.523 31.934 31.823 -0.685 0.000 1.001 129 V HN 0.816 nan 8.190 nan 0.000 0.476 130 I N 2.098 122.601 120.570 -0.111 0.000 3.956 130 I HA 0.695 4.865 4.170 0.000 0.000 0.333 130 I C 0.728 176.825 176.117 -0.034 0.000 1.302 130 I CA 0.255 61.533 61.300 -0.036 0.000 1.122 130 I CB 0.349 38.335 38.000 -0.022 0.000 1.013 130 I HN 0.638 nan 8.210 nan 0.000 0.405 131 G N 1.010 109.750 108.800 -0.100 0.000 2.325 131 G HA2 0.441 4.401 3.960 0.000 0.000 0.297 131 G HA3 0.441 4.401 3.960 0.000 0.000 0.297 131 G C -1.514 173.308 174.900 -0.130 0.000 1.448 131 G CA -0.063 44.997 45.100 -0.067 0.000 0.838 131 G HN 0.441 nan 8.290 nan 0.000 0.579 132 V N -2.339 117.500 119.914 -0.125 0.000 2.789 132 V HA 0.854 4.974 4.120 0.000 0.000 0.311 132 V C -0.469 175.411 176.094 -0.356 0.000 1.073 132 V CA -1.117 61.023 62.300 -0.267 0.000 0.921 132 V CB 1.685 33.375 31.823 -0.222 0.000 1.009 132 V HN 0.973 nan 8.190 nan 0.000 0.426 133 V N 3.408 123.035 119.914 -0.479 0.000 2.318 133 V HA 0.367 4.487 4.120 0.000 0.000 0.271 133 V C -0.111 175.628 176.094 -0.591 0.000 1.030 133 V CA 0.079 62.152 62.300 -0.378 0.000 0.844 133 V CB 0.924 32.602 31.823 -0.242 0.000 1.015 133 V HN 1.007 nan 8.190 nan 0.000 0.460 134 D N 4.894 125.034 120.400 -0.433 0.000 2.500 134 D HA 0.479 5.119 4.640 0.000 0.000 0.219 134 D C 0.691 176.945 176.300 -0.077 0.000 1.137 134 D CA 1.240 55.065 54.000 -0.291 0.000 0.946 134 D CB 0.681 41.456 40.800 -0.042 0.000 1.022 134 D HN 0.829 nan 8.370 nan 0.000 0.518 135 G N 3.031 111.798 108.800 -0.054 0.000 2.796 135 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 135 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 135 G C -0.143 174.739 174.900 -0.031 0.000 1.381 135 G CA -0.656 44.440 45.100 -0.005 0.000 0.867 135 G HN 0.520 nan 8.290 nan 0.000 0.552 136 K N 0.118 120.510 120.400 -0.013 0.000 2.180 136 K HA 0.545 4.865 4.320 0.000 0.000 0.251 136 K C 0.861 177.449 176.600 -0.020 0.000 1.014 136 K CA 0.195 56.471 56.287 -0.018 0.000 0.913 136 K CB 0.752 33.247 32.500 -0.009 0.000 1.008 136 K HN 1.061 nan 8.250 nan 0.000 0.490 137 A N 0.992 123.799 122.820 -0.022 0.000 2.340 137 A HA 0.501 4.821 4.320 0.000 0.000 0.268 137 A C -0.246 177.330 177.584 -0.013 0.000 1.100 137 A CA -0.467 51.557 52.037 -0.020 0.000 0.803 137 A CB 0.623 19.609 19.000 -0.023 0.000 1.043 137 A HN 0.740 nan 8.150 nan 0.000 0.488 138 A N 1.230 124.043 122.820 -0.011 0.000 2.371 138 A HA 0.492 4.812 4.320 0.000 0.000 0.257 138 A C 0.491 178.070 177.584 -0.008 0.000 1.089 138 A CA 0.053 52.086 52.037 -0.008 0.000 0.794 138 A CB -0.102 18.894 19.000 -0.007 0.000 1.029 138 A HN 1.187 nan 8.150 nan 0.000 0.488 139 N N -0.543 118.153 118.700 -0.007 0.000 2.082 139 N HA 0.181 4.921 4.740 0.000 0.000 0.228 139 N C -0.709 174.798 175.510 -0.005 0.000 1.341 139 N CA -0.216 52.830 53.050 -0.007 0.000 0.873 139 N CB 0.692 39.175 38.487 -0.007 0.000 1.137 139 N HN 0.310 nan 8.380 nan 0.000 0.505 140 K N 0.586 120.983 120.400 -0.005 0.000 2.527 140 K HA 0.431 4.751 4.320 0.000 0.000 0.260 140 K C -1.067 175.531 176.600 -0.004 0.000 0.937 140 K CA -0.354 55.931 56.287 -0.004 0.000 0.826 140 K CB 2.521 35.019 32.500 -0.003 0.000 1.359 140 K HN 0.026 nan 8.250 nan 0.000 0.434 141 I N 2.326 122.894 120.570 -0.004 0.000 2.365 141 I HA 0.072 4.242 4.170 0.000 0.000 0.291 141 I C 1.153 177.268 176.117 -0.004 0.000 1.004 141 I CA -0.514 60.783 61.300 -0.004 0.000 1.311 141 I CB 0.977 38.975 38.000 -0.004 0.000 1.401 141 I HN 0.550 nan 8.210 nan 0.000 0.491 142 E N 4.471 124.669 120.200 -0.004 0.000 2.467 142 E HA 0.056 4.406 4.350 0.000 0.000 0.264 142 E C -0.303 176.295 176.600 -0.003 0.000 1.020 142 E CA -0.505 55.892 56.400 -0.004 0.000 0.945 142 E CB 0.487 30.184 29.700 -0.005 0.000 0.942 142 E HN 0.653 nan 8.360 nan 0.000 0.449 143 T N 0.269 114.821 114.554 -0.003 0.000 2.881 143 T HA 0.109 4.459 4.350 0.000 0.000 0.278 143 T C 0.630 175.329 174.700 -0.002 0.000 0.982 143 T CA -0.544 61.554 62.100 -0.002 0.000 0.989 143 T CB 1.142 70.009 68.868 -0.001 0.000 1.058 143 T HN 0.468 nan 8.240 nan 0.000 0.529 144 D N 0.056 120.455 120.400 -0.002 0.000 2.144 144 D HA -0.106 4.534 4.640 0.000 0.000 0.199 144 D C 1.842 178.141 176.300 -0.001 0.000 0.984 144 D CA 1.295 55.294 54.000 -0.002 0.000 0.834 144 D CB -0.126 40.673 40.800 -0.001 0.000 0.955 144 D HN 0.761 nan 8.370 nan 0.000 0.465 145 E N 1.217 121.416 120.200 -0.001 0.000 2.077 145 E HA -0.169 4.181 4.350 0.000 0.000 0.193 145 E C 1.987 178.586 176.600 -0.000 0.000 0.989 145 E CA 1.197 57.597 56.400 -0.000 0.000 0.800 145 E CB -0.121 29.580 29.700 0.000 0.000 0.746 145 E HN 0.295 nan 8.360 nan 0.000 0.452 146 Q N -0.170 119.629 119.800 -0.001 0.000 2.224 146 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 146 Q C 2.070 178.069 176.000 -0.002 0.000 0.970 146 Q CA 1.204 57.006 55.803 -0.001 0.000 0.865 146 Q CB -0.029 28.708 28.738 -0.002 0.000 0.922 146 Q HN 0.204 nan 8.270 nan 0.000 0.445 147 K N 0.891 121.290 120.400 -0.003 0.000 2.025 147 K HA -0.123 4.197 4.320 0.000 0.000 0.207 147 K C 1.973 178.572 176.600 -0.002 0.000 1.049 147 K CA 1.088 57.372 56.287 -0.004 0.000 0.933 147 K CB 0.003 32.501 32.500 -0.004 0.000 0.714 147 K HN 0.078 nan 8.250 nan 0.000 0.438 148 K N 1.081 121.480 120.400 -0.001 0.000 2.097 148 K HA -0.169 4.151 4.320 0.000 0.000 0.206 148 K C 2.039 178.640 176.600 0.002 0.000 1.049 148 K CA 1.455 57.742 56.287 0.001 0.000 0.933 148 K CB -0.031 32.470 32.500 0.002 0.000 0.717 148 K HN 0.241 nan 8.250 nan 0.000 0.442 149 E N 0.639 120.840 120.200 0.002 0.000 2.051 149 E HA -0.216 4.134 4.350 0.000 0.000 0.192 149 E C 2.101 178.702 176.600 0.003 0.000 0.991 149 E CA 1.342 57.744 56.400 0.003 0.000 0.799 149 E CB -0.087 29.614 29.700 0.002 0.000 0.748 149 E HN 0.364 nan 8.360 nan 0.000 0.449 150 R N 0.993 121.493 120.500 -0.000 0.000 2.115 150 R HA -0.043 4.297 4.340 0.000 0.000 0.230 150 R C 2.116 178.416 176.300 0.000 0.000 1.111 150 R CA 1.092 57.191 56.100 -0.002 0.000 0.976 150 R CB -0.287 30.008 30.300 -0.008 0.000 0.870 150 R HN -0.002 nan 8.270 nan 0.000 0.445 151 R N 0.860 121.361 120.500 0.001 0.000 2.092 151 R HA -0.038 4.302 4.340 0.000 0.000 0.231 151 R C 2.079 178.387 176.300 0.014 0.000 1.119 151 R CA 1.697 57.799 56.100 0.004 0.000 0.970 151 R CB -0.083 30.218 30.300 0.002 0.000 0.864 151 R HN 0.456 nan 8.270 nan 0.000 0.440 152 E N 0.420 120.628 120.200 0.012 0.000 2.106 152 E HA -0.178 4.172 4.350 0.000 0.000 0.192 152 E C 1.846 178.459 176.600 0.021 0.000 0.984 152 E CA 0.740 57.149 56.400 0.016 0.000 0.806 152 E CB -0.016 29.690 29.700 0.011 0.000 0.750 152 E HN 0.087 nan 8.360 nan 0.000 0.458 153 L N 0.758 121.993 121.223 0.019 0.000 2.046 153 L HA -0.145 4.195 4.340 0.000 0.000 0.208 153 L C 2.191 179.087 176.870 0.042 0.000 1.077 153 L CA 1.339 56.193 54.840 0.023 0.000 0.747 153 L CB -0.357 41.711 42.059 0.014 0.000 0.896 153 L HN -0.067 nan 8.230 nan 0.000 0.432 154 V N -0.158 119.784 119.914 0.046 0.000 2.392 154 V HA -0.295 3.825 4.120 0.000 0.000 0.249 154 V C 2.522 178.702 176.094 0.144 0.000 1.059 154 V CA 2.074 64.429 62.300 0.091 0.000 1.051 154 V CB -0.624 31.220 31.823 0.035 0.000 0.658 154 V HN 0.520 nan 8.190 nan 0.000 0.455 155 E N -0.185 120.066 120.200 0.086 0.000 2.106 155 E HA -0.239 4.111 4.350 0.000 0.000 0.192 155 E C 2.281 178.908 176.600 0.045 0.000 0.984 155 E CA 1.091 57.535 56.400 0.073 0.000 0.806 155 E CB -0.139 29.588 29.700 0.045 0.000 0.750 155 E HN 0.522 nan 8.360 nan 0.000 0.458 156 K N 1.169 121.591 120.400 0.036 0.000 2.147 156 K HA -0.124 4.196 4.320 0.000 0.000 0.205 156 K C 1.985 178.591 176.600 0.009 0.000 1.049 156 K CA 0.844 57.142 56.287 0.018 0.000 0.936 156 K CB -0.013 32.497 32.500 0.016 0.000 0.722 156 K HN 0.079 nan 8.250 nan 0.000 0.446 157 I N -0.480 120.108 120.570 0.030 0.000 2.493 157 I HA -0.130 4.040 4.170 0.000 0.000 0.254 157 I C 1.453 177.514 176.117 -0.092 0.000 1.160 157 I CA 1.355 62.660 61.300 0.008 0.000 1.445 157 I CB 0.078 38.134 38.000 0.092 0.000 1.086 157 I HN 0.597 nan 8.210 nan 0.000 0.433 158 G N -0.890 107.842 108.800 -0.114 0.000 2.370 158 G HA2 -0.192 3.768 3.960 0.000 0.000 0.174 158 G HA3 -0.192 3.768 3.960 0.000 0.000 0.174 158 G C -0.094 174.619 174.900 -0.312 0.000 1.002 158 G CA -0.678 44.284 45.100 -0.230 0.000 0.730 158 G HN 0.185 nan 8.290 nan 0.000 0.497 159 Y N 1.490 121.785 120.300 -0.008 0.000 2.667 159 Y HA 0.655 5.205 4.550 -0.000 0.000 0.340 159 Y C 0.641 176.539 175.900 -0.004 0.000 1.303 159 Y CA -0.096 58.001 58.100 -0.006 0.000 1.769 159 Y CB 0.525 38.977 38.460 -0.013 0.000 1.804 159 Y HN 0.138 nan 8.280 nan 0.000 0.451 160 K N 2.682 123.117 120.400 0.059 0.000 2.525 160 K HA 0.634 4.954 4.320 0.000 0.000 0.254 160 K C -1.361 175.253 176.600 0.023 0.000 0.934 160 K CA -0.658 55.654 56.287 0.043 0.000 0.802 160 K CB 1.337 33.850 32.500 0.022 0.000 1.295 160 K HN 0.429 nan 8.250 nan 0.000 0.433 161 I N -0.759 119.827 120.570 0.027 0.000 2.846 161 I HA 0.636 4.806 4.170 0.000 0.000 0.307 161 I C -0.631 175.494 176.117 0.013 0.000 1.053 161 I CA -0.926 60.385 61.300 0.018 0.000 1.050 161 I CB 2.008 40.022 38.000 0.024 0.000 1.239 161 I HN 0.387 nan 8.210 nan 0.000 0.439 162 D N 0.000 120.405 120.400 0.009 0.000 6.856 162 D HA 0.000 4.640 4.640 0.000 0.000 0.175 162 D CA 0.000 54.004 54.000 0.007 0.000 0.868 162 D CB 0.000 40.803 40.800 0.005 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683