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 3m47_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPXXXX XXXXXGETLR FADAIIVGRS DATA SEQUENCE IYLADNPAAA AAGAIESIK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.314 176.300 0.023 0.000 0.893 5 R CA 0.000 56.131 56.100 0.051 0.000 0.921 5 R CB 0.000 30.343 30.300 0.072 0.000 0.687 6 V N 2.074 121.993 119.914 0.008 0.000 2.490 6 V HA -0.184 3.943 4.120 0.011 0.000 0.250 6 V C 1.191 177.268 176.094 -0.028 0.000 1.061 6 V CA 2.699 64.994 62.300 -0.009 0.000 1.064 6 V CB -0.017 31.801 31.823 -0.007 0.000 0.670 6 V HN 0.893 nan 8.190 nan 0.000 0.461 7 D N 0.155 120.540 120.400 -0.025 0.000 2.340 7 D HA 0.024 4.670 4.640 0.011 0.000 0.220 7 D C 0.565 176.822 176.300 -0.073 0.000 1.039 7 D CA 0.877 54.852 54.000 -0.042 0.000 0.866 7 D CB -0.030 40.754 40.800 -0.027 0.000 0.913 7 D HN 0.509 nan 8.370 nan 0.000 0.523 8 V N -2.091 117.769 119.914 -0.090 0.000 3.046 8 V HA 0.548 4.675 4.120 0.011 0.000 0.316 8 V C 0.534 176.447 176.094 -0.302 0.000 1.104 8 V CA -1.509 60.672 62.300 -0.199 0.000 1.006 8 V CB 1.661 33.394 31.823 -0.151 0.000 1.058 8 V HN 0.104 nan 8.190 nan 0.000 0.440 9 M N 0.556 119.845 119.600 -0.519 0.000 2.249 9 M HA 0.406 4.893 4.480 0.011 0.000 0.340 9 M C -0.715 175.365 176.300 -0.366 0.000 1.166 9 M CA 0.517 55.563 55.300 -0.424 0.000 1.115 9 M CB -0.233 32.122 32.600 -0.409 0.000 1.606 9 M HN 0.603 nan 8.290 nan 0.000 0.448 10 D N 3.401 123.712 120.400 -0.148 0.000 2.313 10 D HA 0.401 5.047 4.640 0.011 0.000 0.239 10 D C -0.872 175.436 176.300 0.014 0.000 1.142 10 D CA -0.205 53.776 54.000 -0.033 0.000 0.847 10 D CB 1.556 42.350 40.800 -0.009 0.000 1.082 10 D HN 0.457 nan 8.370 nan 0.000 0.480 11 V N 4.251 124.227 119.914 0.104 0.000 2.370 11 V HA 0.197 4.324 4.120 0.011 0.000 0.279 11 V C 0.599 176.756 176.094 0.105 0.000 1.029 11 V CA -0.749 61.629 62.300 0.130 0.000 0.870 11 V CB 1.408 33.375 31.823 0.240 0.000 0.984 11 V HN 0.532 nan 8.190 nan 0.000 0.451 12 M N 5.837 125.483 119.600 0.077 0.000 2.284 12 M HA 0.092 4.579 4.480 0.011 0.000 0.351 12 M C 0.976 177.324 176.300 0.079 0.000 1.443 12 M CA 0.687 56.029 55.300 0.069 0.000 1.031 12 M CB -0.266 32.370 32.600 0.059 0.000 1.893 12 M HN 0.828 nan 8.290 nan 0.000 0.456 13 N N 3.402 122.147 118.700 0.075 0.000 2.778 13 N HA -0.244 4.503 4.740 0.011 0.000 0.249 13 N C -0.446 175.104 175.510 0.067 0.000 1.069 13 N CA 1.514 54.607 53.050 0.072 0.000 0.831 13 N CB -1.029 37.510 38.487 0.087 0.000 1.142 13 N HN 0.904 nan 8.380 nan 0.000 0.573 14 R N -2.445 118.104 120.500 0.081 0.000 3.770 14 R HA -0.208 4.139 4.340 0.011 0.000 0.305 14 R C -0.493 175.846 176.300 0.064 0.000 1.184 14 R CA 1.065 57.215 56.100 0.082 0.000 0.823 14 R CB -1.590 28.744 30.300 0.057 0.000 1.285 14 R HN 0.299 nan 8.270 nan 0.000 0.499 15 L N 0.884 122.147 121.223 0.067 0.000 2.404 15 L HA 0.529 4.876 4.340 0.011 0.000 0.272 15 L C -0.504 176.397 176.870 0.052 0.000 0.980 15 L CA -0.569 54.301 54.840 0.050 0.000 0.836 15 L CB 1.529 43.615 42.059 0.044 0.000 1.238 15 L HN 0.086 nan 8.230 nan 0.000 0.408 16 I N 5.332 125.925 120.570 0.038 0.000 2.336 16 I HA 0.274 4.451 4.170 0.011 0.000 0.292 16 I C -0.549 175.575 176.117 0.013 0.000 0.991 16 I CA -0.858 60.455 61.300 0.022 0.000 1.227 16 I CB 1.697 39.699 38.000 0.004 0.000 1.366 16 I HN 0.474 nan 8.210 nan 0.000 0.466 17 L N 7.278 128.507 121.223 0.011 0.000 2.315 17 L HA 0.415 4.762 4.340 0.011 0.000 0.283 17 L C 0.418 177.292 176.870 0.006 0.000 1.089 17 L CA 0.099 54.955 54.840 0.025 0.000 0.833 17 L CB 0.783 42.859 42.059 0.028 0.000 1.170 17 L HN 0.689 nan 8.230 nan 0.000 0.442 18 A N 6.357 129.207 122.820 0.050 0.000 2.527 18 A HA 0.380 4.707 4.320 0.011 0.000 0.313 18 A C 0.117 177.733 177.584 0.053 0.000 1.410 18 A CA -0.472 51.589 52.037 0.040 0.000 1.060 18 A CB -0.545 18.501 19.000 0.078 0.000 1.137 18 A HN 0.758 nan 8.150 nan 0.000 0.542 19 M N 2.928 122.483 119.600 -0.075 0.000 2.725 19 M HA 0.247 4.734 4.480 0.011 0.000 0.322 19 M C -0.568 175.578 176.300 -0.257 0.000 1.393 19 M CA -0.657 54.542 55.300 -0.167 0.000 1.452 19 M CB -0.391 32.147 32.600 -0.102 0.000 1.242 19 M HN 0.491 nan 8.290 nan 0.000 0.487 20 D N 2.944 123.068 120.400 -0.460 0.000 2.349 20 D HA 0.153 4.799 4.640 0.011 0.000 0.214 20 D C 0.200 176.296 176.300 -0.340 0.000 1.063 20 D CA 0.260 54.076 54.000 -0.308 0.000 0.847 20 D CB 0.097 40.834 40.800 -0.106 0.000 0.933 20 D HN 0.491 nan 8.370 nan 0.000 0.513 21 L N 0.593 121.518 121.223 -0.496 0.000 2.483 21 L HA 0.097 4.444 4.340 0.011 0.000 0.276 21 L C 1.701 178.517 176.870 -0.090 0.000 1.213 21 L CA 0.199 54.889 54.840 -0.251 0.000 0.843 21 L CB 0.678 42.612 42.059 -0.209 0.000 1.107 21 L HN -0.199 nan 8.230 nan 0.000 0.487 22 M N 1.479 121.059 119.600 -0.033 0.000 2.382 22 M HA 0.083 4.570 4.480 0.011 0.000 0.247 22 M C -0.007 176.307 176.300 0.023 0.000 1.104 22 M CA 0.026 55.329 55.300 0.004 0.000 1.030 22 M CB -0.005 32.601 32.600 0.010 0.000 1.424 22 M HN 0.711 nan 8.290 nan 0.000 0.486 23 N N -0.081 118.632 118.700 0.022 0.000 2.399 23 N HA 0.256 5.003 4.740 0.011 0.000 0.295 23 N C 0.416 175.951 175.510 0.042 0.000 1.048 23 N CA -0.754 52.315 53.050 0.031 0.000 0.886 23 N CB 1.229 39.730 38.487 0.024 0.000 1.185 23 N HN -0.022 nan 8.380 nan 0.000 0.487 24 R N 1.470 121.997 120.500 0.046 0.000 2.091 24 R HA -0.192 4.154 4.340 0.011 0.000 0.238 24 R C 0.260 176.574 176.300 0.024 0.000 1.136 24 R CA 1.900 58.029 56.100 0.049 0.000 0.959 24 R CB -0.291 30.032 30.300 0.038 0.000 0.856 24 R HN 0.705 nan 8.270 nan 0.000 0.437 25 D N 0.666 121.077 120.400 0.018 0.000 2.092 25 D HA -0.161 4.486 4.640 0.011 0.000 0.193 25 D C 1.519 177.833 176.300 0.022 0.000 0.994 25 D CA 1.501 55.509 54.000 0.013 0.000 0.828 25 D CB -0.466 40.342 40.800 0.014 0.000 0.963 25 D HN 0.297 nan 8.370 nan 0.000 0.450 26 D N 0.498 120.914 120.400 0.028 0.000 2.117 26 D HA -0.086 4.561 4.640 0.011 0.000 0.197 26 D C 2.023 178.345 176.300 0.037 0.000 0.987 26 D CA 1.346 55.365 54.000 0.033 0.000 0.829 26 D CB -0.415 40.404 40.800 0.031 0.000 0.961 26 D HN 0.152 nan 8.370 nan 0.000 0.460 27 A N 0.651 123.498 122.820 0.046 0.000 1.877 27 A HA -0.120 4.206 4.320 0.011 0.000 0.216 27 A C 2.382 180.010 177.584 0.072 0.000 1.186 27 A CA 1.005 53.099 52.037 0.095 0.000 0.620 27 A CB -0.803 18.315 19.000 0.198 0.000 0.822 27 A HN 0.205 nan 8.150 nan 0.000 0.443 28 L N -1.224 119.997 121.223 -0.003 0.000 2.093 28 L HA -0.143 4.204 4.340 0.011 0.000 0.208 28 L C 2.782 179.708 176.870 0.093 0.000 1.085 28 L CA 1.613 56.450 54.840 -0.003 0.000 0.755 28 L CB -0.497 41.527 42.059 -0.058 0.000 0.904 28 L HN 0.482 nan 8.230 nan 0.000 0.435 29 R N 0.315 120.848 120.500 0.054 0.000 2.070 29 R HA -0.151 4.196 4.340 0.011 0.000 0.232 29 R C 2.240 178.566 176.300 0.042 0.000 1.138 29 R CA 1.875 58.008 56.100 0.056 0.000 0.936 29 R CB -0.335 29.991 30.300 0.042 0.000 0.839 29 R HN 0.103 nan 8.270 nan 0.000 0.429 30 V N 0.708 120.645 119.914 0.039 0.000 2.392 30 V HA -0.243 3.884 4.120 0.011 0.000 0.249 30 V C 2.269 178.361 176.094 -0.004 0.000 1.059 30 V CA 2.320 64.646 62.300 0.043 0.000 1.051 30 V CB -0.609 31.264 31.823 0.083 0.000 0.658 30 V HN 0.525 nan 8.190 nan 0.000 0.455 31 T N 0.301 114.812 114.554 -0.072 0.000 2.701 31 T HA -0.087 4.270 4.350 0.011 0.000 0.263 31 T C 2.002 176.422 174.700 -0.467 0.000 1.040 31 T CA 1.512 63.450 62.100 -0.270 0.000 1.147 31 T CB -0.794 67.841 68.868 -0.387 0.000 0.865 31 T HN 0.606 nan 8.240 nan 0.000 0.426 32 G N 1.752 110.315 108.800 -0.396 0.000 2.556 32 G HA2 -0.302 3.665 3.960 0.011 0.000 0.220 32 G HA3 -0.302 3.665 3.960 0.011 0.000 0.220 32 G C 1.335 176.224 174.900 -0.017 0.000 1.156 32 G CA 1.104 46.183 45.100 -0.034 0.000 0.766 32 G HN 0.587 nan 8.290 nan 0.000 0.583 33 E N -0.082 120.118 120.200 -0.001 0.000 2.331 33 E HA -0.079 4.277 4.350 0.011 0.000 0.199 33 E C 2.324 178.961 176.600 0.063 0.000 1.008 33 E CA 1.189 57.614 56.400 0.040 0.000 0.843 33 E CB -0.089 29.643 29.700 0.054 0.000 0.761 33 E HN 0.604 nan 8.360 nan 0.000 0.507 34 V N -2.118 117.805 119.914 0.015 0.000 3.477 34 V HA 0.259 4.386 4.120 0.011 0.000 0.297 34 V C 1.722 177.832 176.094 0.027 0.000 1.433 34 V CA -0.187 62.182 62.300 0.115 0.000 1.052 34 V CB 0.499 32.395 31.823 0.122 0.000 0.895 34 V HN -0.063 nan 8.190 nan 0.000 0.438 35 R N 2.211 122.672 120.500 -0.065 0.000 2.200 35 R HA -0.139 4.207 4.340 0.011 0.000 0.234 35 R C 1.945 178.203 176.300 -0.071 0.000 1.127 35 R CA 2.106 58.181 56.100 -0.042 0.000 0.989 35 R CB -0.726 29.603 30.300 0.048 0.000 0.869 35 R HN 0.784 nan 8.270 nan 0.000 0.459 36 E N -1.340 118.733 120.200 -0.211 0.000 2.204 36 E HA -0.190 4.167 4.350 0.011 0.000 0.194 36 E C 0.622 176.978 176.600 -0.408 0.000 0.989 36 E CA 1.024 57.194 56.400 -0.382 0.000 0.824 36 E CB 0.016 29.333 29.700 -0.639 0.000 0.756 36 E HN 0.512 nan 8.360 nan 0.000 0.477 37 Y N -0.539 119.767 120.300 0.010 0.000 2.524 37 Y HA 0.349 4.905 4.550 0.011 0.000 0.270 37 Y C 0.669 176.576 175.900 0.012 0.000 1.094 37 Y CA 0.015 58.121 58.100 0.010 0.000 1.276 37 Y CB 0.788 39.251 38.460 0.005 0.000 1.130 37 Y HN -0.107 nan 8.280 nan 0.000 0.536 38 I N 0.936 121.584 120.570 0.130 0.000 2.545 38 I HA 0.184 4.360 4.170 0.011 0.000 0.292 38 I C -0.366 175.784 176.117 0.054 0.000 1.040 38 I CA -0.517 60.835 61.300 0.086 0.000 1.068 38 I CB 2.100 40.145 38.000 0.074 0.000 1.251 38 I HN -0.001 nan 8.210 nan 0.000 0.424 39 D N 1.918 122.351 120.400 0.055 0.000 2.469 39 D HA 0.085 4.732 4.640 0.011 0.000 0.213 39 D C -0.184 176.148 176.300 0.052 0.000 1.135 39 D CA 0.054 54.087 54.000 0.055 0.000 0.834 39 D CB 0.705 41.534 40.800 0.049 0.000 1.009 39 D HN 0.302 nan 8.370 nan 0.000 0.507 40 T N 0.375 114.954 114.554 0.041 0.000 2.881 40 T HA 0.518 4.875 4.350 0.011 0.000 0.291 40 T C -0.828 173.866 174.700 -0.010 0.000 0.990 40 T CA -0.537 61.575 62.100 0.021 0.000 0.976 40 T CB 2.285 71.175 68.868 0.036 0.000 0.970 40 T HN -0.129 nan 8.240 nan 0.000 0.438 41 V N 3.418 123.301 119.914 -0.052 0.000 2.540 41 V HA 0.543 4.670 4.120 0.011 0.000 0.302 41 V C -0.093 175.890 176.094 -0.185 0.000 1.035 41 V CA -1.015 61.218 62.300 -0.112 0.000 0.873 41 V CB 2.127 33.862 31.823 -0.145 0.000 0.992 41 V HN 0.728 nan 8.190 nan 0.000 0.428 42 K N 4.637 124.928 120.400 -0.182 0.000 2.213 42 K HA 0.617 4.944 4.320 0.011 0.000 0.270 42 K C -1.346 175.112 176.600 -0.235 0.000 1.002 42 K CA -0.552 55.606 56.287 -0.215 0.000 0.868 42 K CB 0.945 33.338 32.500 -0.178 0.000 1.093 42 K HN 0.454 nan 8.250 nan 0.000 0.454 43 I N 2.875 123.283 120.570 -0.270 0.000 2.569 43 I HA 0.441 4.618 4.170 0.011 0.000 0.296 43 I C 0.654 176.697 176.117 -0.124 0.000 1.028 43 I CA -0.562 60.600 61.300 -0.231 0.000 1.082 43 I CB 1.397 39.215 38.000 -0.302 0.000 1.264 43 I HN 0.855 nan 8.210 nan 0.000 0.429 44 G N 3.427 112.211 108.800 -0.027 0.000 2.932 44 G HA2 0.417 4.384 3.960 0.011 0.000 0.283 44 G HA3 0.417 4.384 3.960 0.011 0.000 0.283 44 G C 0.243 175.209 174.900 0.111 0.000 1.336 44 G CA -0.255 44.876 45.100 0.051 0.000 1.056 44 G HN 0.554 nan 8.290 nan 0.000 0.522 45 Y N 0.327 120.669 120.300 0.071 0.000 2.224 45 Y HA -0.081 4.476 4.550 0.011 0.000 0.289 45 Y C 0.101 175.969 175.900 -0.053 0.000 1.146 45 Y CA 1.399 59.437 58.100 -0.102 0.000 1.182 45 Y CB -0.500 37.845 38.460 -0.192 0.000 0.983 45 Y HN 0.336 nan 8.280 nan 0.000 0.524 46 P HA -0.222 nan 4.420 nan 0.000 0.215 46 P C 1.597 178.933 177.300 0.060 0.000 1.153 46 P CA 1.261 64.403 63.100 0.070 0.000 0.853 46 P CB -0.028 31.700 31.700 0.047 0.000 0.788 47 L N 0.138 121.398 121.223 0.061 0.000 2.027 47 L HA -0.110 4.237 4.340 0.011 0.000 0.206 47 L C 2.218 179.143 176.870 0.092 0.000 1.074 47 L CA 1.761 56.642 54.840 0.068 0.000 0.745 47 L CB -1.371 40.726 42.059 0.064 0.000 0.898 47 L HN -0.101 nan 8.230 nan 0.000 0.433 48 V N -2.700 117.284 119.914 0.117 0.000 2.548 48 V HA -0.178 3.949 4.120 0.011 0.000 0.249 48 V C 2.323 178.469 176.094 0.086 0.000 1.055 48 V CA 1.668 64.045 62.300 0.128 0.000 1.065 48 V CB -0.916 31.020 31.823 0.189 0.000 0.681 48 V HN 0.444 nan 8.190 nan 0.000 0.462 49 L N 0.575 121.839 121.223 0.068 0.000 2.141 49 L HA -0.055 4.292 4.340 0.011 0.000 0.209 49 L C 2.804 179.682 176.870 0.012 0.000 1.094 49 L CA 1.668 56.514 54.840 0.010 0.000 0.763 49 L CB -0.651 41.383 42.059 -0.040 0.000 0.908 49 L HN 0.339 nan 8.230 nan 0.000 0.437 50 S N -0.748 114.970 115.700 0.028 0.000 2.387 50 S HA -0.067 4.409 4.470 0.011 0.000 0.226 50 S C 1.627 176.246 174.600 0.032 0.000 1.026 50 S CA 0.959 59.174 58.200 0.025 0.000 0.972 50 S CB 0.068 63.285 63.200 0.028 0.000 0.814 50 S HN 0.402 nan 8.310 nan 0.000 0.477 51 E N -0.142 120.087 120.200 0.049 0.000 2.514 51 E HA 0.334 4.691 4.350 0.011 0.000 0.215 51 E C 0.766 177.401 176.600 0.057 0.000 0.946 51 E CA 0.304 56.736 56.400 0.054 0.000 1.038 51 E CB 0.988 30.731 29.700 0.072 0.000 1.069 51 E HN 0.399 nan 8.360 nan 0.000 0.503 52 G N 1.755 110.591 108.800 0.061 0.000 2.650 52 G HA2 -0.187 3.780 3.960 0.011 0.000 0.686 52 G HA3 -0.187 3.780 3.960 0.011 0.000 0.686 52 G C 0.491 175.445 174.900 0.090 0.000 1.205 52 G CA -0.251 44.886 45.100 0.062 0.000 0.781 52 G HN -0.081 nan 8.290 nan 0.000 0.648 53 M N 0.484 120.138 119.600 0.091 0.000 2.460 53 M HA -0.018 4.468 4.480 0.011 0.000 0.263 53 M C 1.778 178.145 176.300 0.110 0.000 1.071 53 M CA 1.313 56.685 55.300 0.120 0.000 1.096 53 M CB -0.779 31.892 32.600 0.118 0.000 1.408 53 M HN 0.607 nan 8.290 nan 0.000 0.463 54 D N 0.578 121.031 120.400 0.088 0.000 2.309 54 D HA -0.096 4.550 4.640 0.011 0.000 0.212 54 D C 1.837 178.199 176.300 0.103 0.000 0.968 54 D CA 0.635 54.683 54.000 0.079 0.000 0.882 54 D CB -0.234 40.599 40.800 0.055 0.000 0.918 54 D HN 0.390 nan 8.370 nan 0.000 0.503 55 I N 0.231 120.883 120.570 0.137 0.000 2.614 55 I HA -0.198 3.979 4.170 0.011 0.000 0.258 55 I C 1.879 178.189 176.117 0.321 0.000 1.189 55 I CA 0.559 61.986 61.300 0.212 0.000 1.462 55 I CB 0.169 38.319 38.000 0.250 0.000 1.092 55 I HN -0.058 nan 8.210 nan 0.000 0.442 56 I N 0.607 121.306 120.570 0.214 0.000 2.142 56 I HA -0.278 3.899 4.170 0.011 0.000 0.240 56 I C 2.695 178.925 176.117 0.188 0.000 1.078 56 I CA 1.397 62.804 61.300 0.179 0.000 1.343 56 I CB -0.549 37.505 38.000 0.091 0.000 1.046 56 I HN 0.232 nan 8.210 nan 0.000 0.405 57 A N 0.089 122.988 122.820 0.131 0.000 1.972 57 A HA -0.268 4.059 4.320 0.011 0.000 0.219 57 A C 2.273 179.907 177.584 0.084 0.000 1.169 57 A CA 1.910 54.003 52.037 0.093 0.000 0.635 57 A CB -0.648 18.389 19.000 0.062 0.000 0.810 57 A HN 0.523 nan 8.150 nan 0.000 0.446 58 E N -1.123 119.131 120.200 0.089 0.000 2.077 58 E HA -0.192 4.164 4.350 0.011 0.000 0.193 58 E C 1.624 178.201 176.600 -0.038 0.000 0.989 58 E CA 1.253 57.651 56.400 -0.003 0.000 0.800 58 E CB -0.255 29.426 29.700 -0.031 0.000 0.746 58 E HN 0.601 nan 8.360 nan 0.000 0.452 59 F N 0.970 120.943 119.950 0.038 0.000 2.069 59 F HA -0.156 4.379 4.527 0.013 0.000 0.298 59 F C 2.607 178.474 175.800 0.111 0.000 1.113 59 F CA 1.679 59.779 58.000 0.167 0.000 1.214 59 F CB -0.157 38.975 39.000 0.220 0.000 0.978 59 F HN -0.049 nan 8.300 nan 0.000 0.474 60 R N -0.072 120.584 120.500 0.261 0.000 2.096 60 R HA -0.174 4.173 4.340 0.011 0.000 0.235 60 R C 2.149 178.485 176.300 0.060 0.000 1.127 60 R CA 1.545 57.738 56.100 0.156 0.000 0.968 60 R CB -0.379 29.986 30.300 0.109 0.000 0.861 60 R HN 0.248 nan 8.270 nan 0.000 0.440 61 K N 0.861 121.258 120.400 -0.006 0.000 2.116 61 K HA -0.050 4.276 4.320 0.011 0.000 0.203 61 K C 2.038 178.541 176.600 -0.162 0.000 1.052 61 K CA 0.923 57.171 56.287 -0.065 0.000 0.952 61 K CB 0.207 32.669 32.500 -0.065 0.000 0.729 61 K HN 0.040 nan 8.250 nan 0.000 0.446 62 R N -0.997 119.296 120.500 -0.344 0.000 2.153 62 R HA 0.001 4.347 4.340 0.011 0.000 0.218 62 R C 1.267 177.191 176.300 -0.628 0.000 1.072 62 R CA 1.072 56.793 56.100 -0.632 0.000 0.990 62 R CB 0.132 29.780 30.300 -1.085 0.000 0.889 62 R HN 0.237 nan 8.270 nan 0.000 0.452 63 F N -1.533 118.422 119.950 0.007 0.000 2.746 63 F HA 0.319 4.852 4.527 0.011 0.000 0.313 63 F C 1.300 177.120 175.800 0.033 0.000 1.095 63 F CA 0.023 58.038 58.000 0.025 0.000 1.224 63 F CB 0.911 39.949 39.000 0.063 0.000 1.060 63 F HN 0.056 nan 8.300 nan 0.000 0.584 64 G N 1.803 110.694 108.800 0.151 0.000 2.225 64 G HA2 -0.334 3.633 3.960 0.011 0.000 0.267 64 G HA3 -0.334 3.633 3.960 0.011 0.000 0.267 64 G C 0.225 175.201 174.900 0.127 0.000 1.024 64 G CA 0.177 45.341 45.100 0.106 0.000 0.784 64 G HN 0.558 nan 8.290 nan 0.000 0.507 65 C N -1.317 118.095 119.300 0.188 0.000 2.351 65 C HA 0.882 5.349 4.460 0.011 0.000 0.359 65 C C 1.010 176.061 174.990 0.102 0.000 1.193 65 C CA -1.693 57.415 59.018 0.150 0.000 2.270 65 C CB 1.313 29.170 27.740 0.195 0.000 2.369 65 C HN 0.755 nan 8.230 nan 0.000 0.553 66 R N 1.705 122.240 120.500 0.058 0.000 2.490 66 R HA 0.491 4.838 4.340 0.011 0.000 0.280 66 R C -0.799 175.501 176.300 -0.000 0.000 1.077 66 R CA -0.269 55.846 56.100 0.026 0.000 1.065 66 R CB 0.315 30.623 30.300 0.014 0.000 1.003 66 R HN 0.784 nan 8.270 nan 0.000 0.470 67 I N 6.503 127.059 120.570 -0.024 0.000 2.406 67 I HA 0.290 4.466 4.170 0.011 0.000 0.290 67 I C -0.010 176.035 176.117 -0.121 0.000 0.999 67 I CA -0.783 60.460 61.300 -0.095 0.000 1.124 67 I CB 1.680 39.621 38.000 -0.097 0.000 1.289 67 I HN 0.629 nan 8.210 nan 0.000 0.441 68 I N 5.341 125.797 120.570 -0.190 0.000 2.321 68 I HA 0.379 4.556 4.170 0.011 0.000 0.291 68 I C 0.587 176.492 176.117 -0.354 0.000 0.998 68 I CA -0.614 60.534 61.300 -0.252 0.000 1.227 68 I CB 1.702 39.500 38.000 -0.337 0.000 1.368 68 I HN 0.599 nan 8.210 nan 0.000 0.466 69 A N 4.586 127.124 122.820 -0.469 0.000 2.343 69 A HA 0.168 4.495 4.320 0.011 0.000 0.305 69 A C -0.012 177.111 177.584 -0.767 0.000 1.308 69 A CA -0.322 51.188 52.037 -0.878 0.000 0.949 69 A CB -0.099 18.034 19.000 -1.446 0.000 1.148 69 A HN 0.685 nan 8.150 nan 0.000 0.545 70 D N 2.997 123.113 120.400 -0.473 0.000 2.558 70 D HA 0.180 4.827 4.640 0.011 0.000 0.221 70 D C 0.103 176.368 176.300 -0.058 0.000 1.143 70 D CA 0.020 53.879 54.000 -0.235 0.000 1.010 70 D CB -0.636 40.072 40.800 -0.153 0.000 1.068 70 D HN 0.566 nan 8.370 nan 0.000 0.511 71 F N 1.115 120.846 119.950 -0.365 0.000 2.695 71 F HA 0.126 4.660 4.527 0.011 0.000 0.303 71 F C 1.137 176.873 175.800 -0.107 0.000 1.091 71 F CA -0.726 56.967 58.000 -0.512 0.000 1.300 71 F CB 0.300 38.969 39.000 -0.550 0.000 1.071 71 F HN -0.005 nan 8.300 nan 0.000 0.578 72 K N 1.685 122.126 120.400 0.068 0.000 3.490 72 K HA -0.185 4.142 4.320 0.011 0.000 0.273 72 K C -0.375 176.332 176.600 0.179 0.000 0.916 72 K CA -0.215 56.086 56.287 0.025 0.000 0.718 72 K CB -1.612 30.905 32.500 0.029 0.000 1.477 72 K HN 0.024 nan 8.250 nan 0.000 0.452 73 V N 0.419 120.409 119.914 0.127 0.000 2.557 73 V HA 0.101 4.227 4.120 0.011 0.000 0.301 73 V C 1.125 177.273 176.094 0.090 0.000 1.026 73 V CA 1.185 63.562 62.300 0.129 0.000 1.137 73 V CB 1.113 32.980 31.823 0.073 0.000 0.917 73 V HN 0.582 nan 8.190 nan 0.000 0.484 74 A N 3.591 126.446 122.820 0.058 0.000 3.165 74 A HA 0.393 4.720 4.320 0.011 0.000 0.212 74 A C -0.192 177.351 177.584 -0.069 0.000 0.935 74 A CA -0.412 51.582 52.037 -0.072 0.000 1.100 74 A CB 0.013 18.988 19.000 -0.041 0.000 1.260 74 A HN 0.727 nan 8.150 nan 0.000 0.532 75 D N 0.046 120.422 120.400 -0.041 0.000 2.650 75 D HA 0.535 5.182 4.640 0.011 0.000 0.255 75 D C 0.531 176.810 176.300 -0.035 0.000 1.135 75 D CA -0.347 53.637 54.000 -0.026 0.000 1.099 75 D CB 1.516 42.312 40.800 -0.006 0.000 1.273 75 D HN 0.468 nan 8.370 nan 0.000 0.628 76 I N -1.903 118.655 120.570 -0.020 0.000 3.004 76 I HA 0.213 4.390 4.170 0.011 0.000 0.287 76 I C -1.819 174.291 176.117 -0.013 0.000 1.144 76 I CA -1.350 59.939 61.300 -0.017 0.000 1.353 76 I CB 0.324 38.318 38.000 -0.010 0.000 1.417 76 I HN 0.107 nan 8.210 nan 0.000 0.602 77 P HA -0.210 nan 4.420 nan 0.000 0.215 77 P C 1.411 178.712 177.300 0.001 0.000 1.157 77 P CA 1.670 64.768 63.100 -0.004 0.000 0.874 77 P CB 0.083 31.782 31.700 -0.001 0.000 0.790 78 E N -1.189 119.012 120.200 0.001 0.000 2.110 78 E HA -0.145 4.212 4.350 0.011 0.000 0.193 78 E C 1.574 178.176 176.600 0.004 0.000 0.988 78 E CA 1.635 58.037 56.400 0.004 0.000 0.804 78 E CB -0.444 29.258 29.700 0.003 0.000 0.745 78 E HN 0.111 nan 8.360 nan 0.000 0.458 79 T N 0.700 115.254 114.554 0.000 0.000 2.857 79 T HA -0.067 4.290 4.350 0.011 0.000 0.266 79 T C 1.508 176.210 174.700 0.004 0.000 1.048 79 T CA 1.005 63.105 62.100 0.000 0.000 1.139 79 T CB -0.266 68.599 68.868 -0.003 0.000 0.874 79 T HN 0.166 nan 8.240 nan 0.000 0.455 80 N N 1.347 120.048 118.700 0.003 0.000 2.104 80 N HA -0.116 4.631 4.740 0.011 0.000 0.190 80 N C 1.800 177.312 175.510 0.004 0.000 1.024 80 N CA 1.049 54.101 53.050 0.004 0.000 0.853 80 N CB -0.341 38.146 38.487 -0.000 0.000 1.008 80 N HN 0.582 nan 8.380 nan 0.000 0.424 81 E N 0.983 121.188 120.200 0.010 0.000 2.110 81 E HA -0.182 4.175 4.350 0.011 0.000 0.193 81 E C 1.282 177.891 176.600 0.015 0.000 0.988 81 E CA 1.120 57.531 56.400 0.019 0.000 0.804 81 E CB 0.092 29.806 29.700 0.024 0.000 0.745 81 E HN 0.331 nan 8.360 nan 0.000 0.458 82 K N 0.126 120.532 120.400 0.011 0.000 2.103 82 K HA -0.040 4.287 4.320 0.011 0.000 0.204 82 K C 2.240 178.843 176.600 0.004 0.000 1.052 82 K CA 1.106 57.399 56.287 0.011 0.000 0.945 82 K CB -0.027 32.479 32.500 0.009 0.000 0.722 82 K HN 0.204 nan 8.250 nan 0.000 0.443 83 I N 0.787 121.359 120.570 0.004 0.000 2.179 83 I HA -0.350 3.826 4.170 0.011 0.000 0.242 83 I C 2.334 178.422 176.117 -0.048 0.000 1.088 83 I CA 0.974 62.284 61.300 0.017 0.000 1.357 83 I CB -0.361 37.673 38.000 0.056 0.000 1.051 83 I HN 0.246 nan 8.210 nan 0.000 0.409 84 C N 0.202 119.431 119.300 -0.118 0.000 2.429 84 C HA -0.152 4.315 4.460 0.011 0.000 0.277 84 C C 2.966 177.753 174.990 -0.339 0.000 1.262 84 C CA 0.807 59.606 59.018 -0.364 0.000 1.733 84 C CB -1.162 26.438 27.740 -0.234 0.000 2.010 84 C HN 0.446 nan 8.230 nan 0.000 0.483 85 R N 1.013 121.478 120.500 -0.058 0.000 2.081 85 R HA -0.130 4.217 4.340 0.011 0.000 0.235 85 R C 2.242 178.565 176.300 0.038 0.000 1.131 85 R CA 1.764 57.898 56.100 0.056 0.000 0.960 85 R CB -0.401 29.939 30.300 0.067 0.000 0.856 85 R HN 0.493 nan 8.270 nan 0.000 0.436 86 A N -0.328 122.498 122.820 0.010 0.000 1.933 86 A HA -0.120 4.207 4.320 0.011 0.000 0.218 86 A C 2.124 179.731 177.584 0.039 0.000 1.175 86 A CA 1.950 54.008 52.037 0.035 0.000 0.628 86 A CB -0.691 18.334 19.000 0.040 0.000 0.814 86 A HN 0.435 nan 8.150 nan 0.000 0.444 87 T N -0.516 114.018 114.554 -0.033 0.000 2.812 87 T HA -0.042 4.314 4.350 0.011 0.000 0.264 87 T C 1.474 176.155 174.700 -0.032 0.000 1.042 87 T CA 1.382 63.449 62.100 -0.054 0.000 1.140 87 T CB -0.369 68.384 68.868 -0.191 0.000 0.870 87 T HN 0.390 nan 8.240 nan 0.000 0.445 88 F N 1.655 121.617 119.950 0.019 0.000 2.186 88 F HA 0.155 4.687 4.527 0.008 0.000 0.299 88 F C 2.276 178.084 175.800 0.012 0.000 1.090 88 F CA 0.245 58.246 58.000 0.001 0.000 1.307 88 F CB -0.601 38.398 39.000 -0.001 0.000 1.019 88 F HN 0.078 nan 8.300 nan 0.000 0.489 89 K N 0.569 121.085 120.400 0.194 0.000 2.097 89 K HA -0.106 4.221 4.320 0.011 0.000 0.206 89 K C 2.053 178.712 176.600 0.098 0.000 1.049 89 K CA 1.159 57.519 56.287 0.122 0.000 0.933 89 K CB -0.237 32.317 32.500 0.090 0.000 0.717 89 K HN 0.170 nan 8.250 nan 0.000 0.442 90 A N -0.078 122.801 122.820 0.099 0.000 2.209 90 A HA 0.106 4.433 4.320 0.011 0.000 0.212 90 A C 1.383 179.020 177.584 0.088 0.000 1.158 90 A CA 1.176 53.266 52.037 0.088 0.000 0.742 90 A CB -0.412 18.645 19.000 0.095 0.000 0.790 90 A HN 0.609 nan 8.150 nan 0.000 0.472 91 G N -2.576 106.286 108.800 0.103 0.000 2.184 91 G HA2 0.168 4.134 3.960 0.011 0.000 0.206 91 G HA3 0.168 4.134 3.960 0.011 0.000 0.206 91 G C 0.398 175.353 174.900 0.093 0.000 0.995 91 G CA 0.076 45.230 45.100 0.089 0.000 0.651 91 G HN 1.541 nan 8.290 nan 0.000 0.511 92 A N 0.507 123.396 122.820 0.116 0.000 2.540 92 A HA 0.477 4.804 4.320 0.011 0.000 0.239 92 A C 1.208 178.888 177.584 0.160 0.000 1.061 92 A CA 0.997 53.089 52.037 0.091 0.000 0.758 92 A CB 0.222 19.227 19.000 0.009 0.000 0.991 92 A HN 0.293 nan 8.150 nan 0.000 0.502 93 D N 0.844 121.285 120.400 0.068 0.000 2.234 93 D HA 0.226 4.873 4.640 0.011 0.000 0.205 93 D C 0.733 177.076 176.300 0.072 0.000 0.962 93 D CA 1.738 55.755 54.000 0.029 0.000 0.855 93 D CB 0.258 41.062 40.800 0.007 0.000 0.951 93 D HN 0.713 nan 8.370 nan 0.000 0.500 94 A N 0.163 123.080 122.820 0.161 0.000 2.609 94 A HA 0.669 4.996 4.320 0.011 0.000 0.291 94 A C -1.607 176.076 177.584 0.166 0.000 1.096 94 A CA -0.588 51.606 52.037 0.262 0.000 0.684 94 A CB 1.939 21.128 19.000 0.316 0.000 1.282 94 A HN 0.079 nan 8.150 nan 0.000 0.412 95 I N 0.512 121.195 120.570 0.187 0.000 2.686 95 I HA 0.590 4.767 4.170 0.011 0.000 0.295 95 I C -1.552 174.575 176.117 0.017 0.000 1.114 95 I CA -1.050 60.207 61.300 -0.071 0.000 1.038 95 I CB 1.676 39.541 38.000 -0.226 0.000 1.238 95 I HN 0.615 nan 8.210 nan 0.000 0.420 96 I N 7.570 128.084 120.570 -0.093 0.000 2.331 96 I HA 0.390 4.567 4.170 0.011 0.000 0.292 96 I C -0.345 175.751 176.117 -0.035 0.000 0.998 96 I CA -0.652 60.630 61.300 -0.029 0.000 1.267 96 I CB 1.528 39.462 38.000 -0.110 0.000 1.386 96 I HN 0.313 nan 8.210 nan 0.000 0.476 97 V N 2.940 122.850 119.914 -0.008 0.000 2.960 97 V HA 0.528 4.655 4.120 0.011 0.000 0.315 97 V C -0.196 175.875 176.094 -0.039 0.000 1.087 97 V CA -0.806 61.485 62.300 -0.015 0.000 0.982 97 V CB 1.778 33.605 31.823 0.007 0.000 1.039 97 V HN 0.533 nan 8.190 nan 0.000 0.437 98 H N 1.893 120.950 119.070 -0.022 0.000 2.562 98 H HA 0.411 4.972 4.556 0.009 0.000 0.352 98 H C 1.093 176.353 175.328 -0.112 0.000 1.125 98 H CA 0.819 56.834 56.048 -0.056 0.000 1.379 98 H CB 2.054 31.671 29.762 -0.241 0.000 1.464 98 H HN 1.025 nan 8.280 nan 0.000 0.563 99 G N 2.635 111.524 108.800 0.149 0.000 2.744 99 G HA2 -0.147 3.820 3.960 0.011 0.000 0.211 99 G HA3 -0.147 3.820 3.960 0.011 0.000 0.211 99 G C 1.344 176.277 174.900 0.056 0.000 1.146 99 G CA -0.068 45.083 45.100 0.085 0.000 0.787 99 G HN 0.608 nan 8.290 nan 0.000 0.534 100 F N 1.930 121.949 119.950 0.114 0.000 2.269 100 F HA 0.146 4.678 4.527 0.008 0.000 0.301 100 F C -0.503 175.305 175.800 0.013 0.000 1.082 100 F CA 0.076 58.102 58.000 0.042 0.000 1.360 100 F CB -1.529 37.468 39.000 -0.005 0.000 1.041 100 F HN 0.010 nan 8.300 nan 0.000 0.512 101 P HA 0.250 nan 4.420 nan 0.000 0.242 101 P C 0.552 177.811 177.300 -0.069 0.000 1.197 101 P CA 1.113 64.088 63.100 -0.209 0.000 0.765 101 P CB -0.167 31.333 31.700 -0.333 0.000 0.936 102 G N -0.694 108.087 108.800 -0.032 0.000 2.655 102 G HA2 0.009 3.976 3.960 0.011 0.000 0.680 102 G HA3 0.009 3.976 3.960 0.011 0.000 0.680 102 G C 0.786 175.687 174.900 0.001 0.000 1.302 102 G CA -0.433 44.670 45.100 0.006 0.000 0.872 102 G HN 0.134 nan 8.290 nan 0.000 0.540 103 A N -0.602 122.225 122.820 0.013 0.000 1.929 103 A HA 0.132 4.459 4.320 0.011 0.000 0.216 103 A C 2.110 179.698 177.584 0.006 0.000 1.176 103 A CA 2.521 54.566 52.037 0.014 0.000 0.628 103 A CB -0.555 18.457 19.000 0.020 0.000 0.816 103 A HN 1.371 nan 8.150 nan 0.000 0.444 104 D N -0.345 120.056 120.400 0.003 0.000 2.178 104 D HA -0.070 4.577 4.640 0.011 0.000 0.202 104 D C 1.786 178.083 176.300 -0.004 0.000 0.974 104 D CA 1.517 55.517 54.000 0.001 0.000 0.841 104 D CB -0.835 39.966 40.800 0.002 0.000 0.953 104 D HN 0.276 nan 8.370 nan 0.000 0.478 105 S N -0.301 115.390 115.700 -0.014 0.000 2.383 105 S HA -0.058 4.419 4.470 0.011 0.000 0.227 105 S C 2.174 176.763 174.600 -0.017 0.000 1.026 105 S CA 0.744 58.929 58.200 -0.024 0.000 0.981 105 S CB -0.175 62.993 63.200 -0.053 0.000 0.818 105 S HN 0.190 nan 8.310 nan 0.000 0.472 106 V N 1.677 121.583 119.914 -0.014 0.000 2.358 106 V HA -0.104 4.023 4.120 0.011 0.000 0.246 106 V C 2.438 178.533 176.094 0.002 0.000 1.047 106 V CA 1.649 63.945 62.300 -0.006 0.000 1.035 106 V CB -0.568 31.254 31.823 -0.002 0.000 0.658 106 V HN 0.371 nan 8.190 nan 0.000 0.452 107 R N 0.325 120.827 120.500 0.004 0.000 2.096 107 R HA -0.163 4.183 4.340 0.011 0.000 0.235 107 R C 2.289 178.597 176.300 0.013 0.000 1.127 107 R CA 1.536 57.640 56.100 0.007 0.000 0.968 107 R CB -0.424 29.880 30.300 0.007 0.000 0.861 107 R HN 0.493 nan 8.270 nan 0.000 0.440 108 A N 0.286 123.113 122.820 0.012 0.000 1.940 108 A HA -0.208 4.119 4.320 0.011 0.000 0.219 108 A C 2.411 180.015 177.584 0.034 0.000 1.176 108 A CA 1.711 53.759 52.037 0.019 0.000 0.631 108 A CB -0.830 18.177 19.000 0.012 0.000 0.814 108 A HN 0.594 nan 8.150 nan 0.000 0.446 109 C N -0.913 118.406 119.300 0.033 0.000 2.466 109 C HA 0.025 4.492 4.460 0.011 0.000 0.278 109 C C 2.591 177.635 174.990 0.090 0.000 1.288 109 C CA 0.799 59.853 59.018 0.060 0.000 1.722 109 C CB -1.510 26.255 27.740 0.041 0.000 2.017 109 C HN 0.627 nan 8.230 nan 0.000 0.488 110 L N 1.458 122.710 121.223 0.048 0.000 2.079 110 L HA -0.168 4.179 4.340 0.011 0.000 0.210 110 L C 2.357 179.246 176.870 0.033 0.000 1.081 110 L CA 1.322 56.180 54.840 0.030 0.000 0.752 110 L CB -0.794 41.265 42.059 0.001 0.000 0.896 110 L HN 0.424 nan 8.230 nan 0.000 0.433 111 N N -0.116 118.606 118.700 0.036 0.000 2.069 111 N HA -0.149 4.598 4.740 0.011 0.000 0.191 111 N C 1.875 177.415 175.510 0.049 0.000 1.031 111 N CA 1.368 54.437 53.050 0.032 0.000 0.852 111 N CB -0.518 37.986 38.487 0.029 0.000 1.018 111 N HN 0.129 nan 8.380 nan 0.000 0.423 112 V N 1.419 121.389 119.914 0.094 0.000 2.427 112 V HA -0.112 4.015 4.120 0.011 0.000 0.248 112 V C 2.408 178.589 176.094 0.145 0.000 1.051 112 V CA 1.566 63.954 62.300 0.146 0.000 1.048 112 V CB -0.980 30.969 31.823 0.211 0.000 0.666 112 V HN 0.276 nan 8.190 nan 0.000 0.456 113 A N -0.077 122.836 122.820 0.155 0.000 1.902 113 A HA -0.291 4.035 4.320 0.011 0.000 0.217 113 A C 2.283 179.786 177.584 -0.136 0.000 1.181 113 A CA 2.140 54.133 52.037 -0.074 0.000 0.623 113 A CB -0.491 18.509 19.000 -0.000 0.000 0.818 113 A HN 0.632 nan 8.150 nan 0.000 0.443 114 E N -0.322 119.844 120.200 -0.057 0.000 2.047 114 E HA -0.241 4.116 4.350 0.011 0.000 0.191 114 E C 2.048 178.613 176.600 -0.059 0.000 0.987 114 E CA 1.265 57.628 56.400 -0.062 0.000 0.799 114 E CB -0.212 29.468 29.700 -0.035 0.000 0.752 114 E HN 0.735 nan 8.360 nan 0.000 0.449 115 E N -0.068 120.113 120.200 -0.032 0.000 2.097 115 E HA -0.224 4.133 4.350 0.011 0.000 0.196 115 E C 1.754 178.327 176.600 -0.045 0.000 1.000 115 E CA 1.576 57.963 56.400 -0.022 0.000 0.804 115 E CB -0.033 29.672 29.700 0.008 0.000 0.740 115 E HN 0.369 nan 8.360 nan 0.000 0.454 116 M N -0.968 118.583 119.600 -0.081 0.000 2.428 116 M HA 0.185 4.671 4.480 0.011 0.000 0.239 116 M C 0.934 177.122 176.300 -0.186 0.000 1.121 116 M CA 0.588 55.819 55.300 -0.116 0.000 1.019 116 M CB 1.177 33.715 32.600 -0.103 0.000 1.485 116 M HN 0.288 nan 8.290 nan 0.000 0.484 117 G N 2.224 110.910 108.800 -0.190 0.000 2.225 117 G HA2 -0.204 3.762 3.960 0.011 0.000 0.264 117 G HA3 -0.204 3.762 3.960 0.011 0.000 0.264 117 G C -0.089 174.651 174.900 -0.267 0.000 1.060 117 G CA -0.030 44.959 45.100 -0.185 0.000 0.833 117 G HN 0.346 nan 8.290 nan 0.000 0.498 118 R N -0.761 119.483 120.500 -0.427 0.000 3.084 118 R HA 0.792 5.138 4.340 0.011 0.000 0.234 118 R C -0.254 175.828 176.300 -0.363 0.000 1.433 118 R CA -0.815 54.953 56.100 -0.555 0.000 1.053 118 R CB 0.664 30.161 30.300 -1.337 0.000 1.449 118 R HN 0.271 nan 8.270 nan 0.000 0.505 119 E N 0.572 120.639 120.200 -0.221 0.000 2.288 119 E HA 0.414 4.771 4.350 0.011 0.000 0.268 119 E C -0.951 175.717 176.600 0.112 0.000 0.885 119 E CA -0.901 55.461 56.400 -0.064 0.000 0.767 119 E CB 2.845 32.510 29.700 -0.058 0.000 1.220 119 E HN 0.108 nan 8.360 nan 0.000 0.427 120 V N 3.035 122.965 119.914 0.028 0.000 2.459 120 V HA 0.375 4.502 4.120 0.011 0.000 0.295 120 V C -0.724 175.337 176.094 -0.055 0.000 1.029 120 V CA -0.608 61.739 62.300 0.079 0.000 0.874 120 V CB 0.703 32.546 31.823 0.033 0.000 0.985 120 V HN 0.474 nan 8.190 nan 0.000 0.438 121 F N 4.732 124.650 119.950 -0.054 0.000 2.415 121 F HA 0.526 5.064 4.527 0.018 0.000 0.348 121 F C -0.040 175.693 175.800 -0.110 0.000 1.119 121 F CA -0.649 57.300 58.000 -0.084 0.000 1.069 121 F CB 1.626 40.610 39.000 -0.028 0.000 1.124 121 F HN 0.288 nan 8.300 nan 0.000 0.472 122 L N 5.507 126.685 121.223 -0.075 0.000 2.281 122 L HA 0.420 4.767 4.340 0.011 0.000 0.285 122 L C -0.849 176.082 176.870 0.102 0.000 1.074 122 L CA -0.559 54.265 54.840 -0.027 0.000 0.817 122 L CB 0.669 42.653 42.059 -0.125 0.000 1.168 122 L HN 0.522 nan 8.230 nan 0.000 0.434 123 L N 4.997 126.271 121.223 0.085 0.000 2.325 123 L HA 0.297 4.644 4.340 0.011 0.000 0.284 123 L C 1.259 178.229 176.870 0.167 0.000 1.089 123 L CA 0.725 55.621 54.840 0.094 0.000 0.836 123 L CB 0.788 42.816 42.059 -0.051 0.000 1.184 123 L HN 0.903 nan 8.230 nan 0.000 0.444 124 T N 0.831 115.500 114.554 0.191 0.000 3.051 124 T HA 0.214 4.570 4.350 0.011 0.000 0.255 124 T C 0.567 175.371 174.700 0.174 0.000 1.085 124 T CA 0.400 62.617 62.100 0.194 0.000 1.109 124 T CB 0.074 69.049 68.868 0.179 0.000 0.921 124 T HN 0.640 nan 8.240 nan 0.000 0.488 125 E N -0.695 119.604 120.200 0.165 0.000 2.409 125 E HA 0.536 4.892 4.350 0.011 0.000 0.280 125 E C -1.905 174.789 176.600 0.156 0.000 1.079 125 E CA -0.846 55.642 56.400 0.147 0.000 0.840 125 E CB 1.626 31.380 29.700 0.090 0.000 1.309 125 E HN 0.232 nan 8.360 nan 0.000 0.447 126 M N 0.890 120.585 119.600 0.158 0.000 2.658 126 M HA 0.324 4.811 4.480 0.011 0.000 0.295 126 M C 0.288 176.660 176.300 0.120 0.000 1.248 126 M CA -0.697 54.724 55.300 0.201 0.000 0.843 126 M CB 2.144 34.974 32.600 0.384 0.000 1.749 126 M HN 0.575 nan 8.290 nan 0.000 0.464 127 S N -1.805 113.994 115.700 0.165 0.000 2.559 127 S HA 0.127 4.604 4.470 0.011 0.000 0.226 127 S C 0.342 174.981 174.600 0.064 0.000 1.000 127 S CA -0.529 57.717 58.200 0.075 0.000 0.948 127 S CB -0.366 62.878 63.200 0.072 0.000 0.870 127 S HN 0.783 nan 8.310 nan 0.000 0.497 128 H N 0.958 120.046 119.070 0.030 0.000 2.607 128 H HA 0.408 4.970 4.556 0.010 0.000 0.367 128 H C -2.302 173.033 175.328 0.012 0.000 1.181 128 H CA -1.572 54.490 56.048 0.023 0.000 1.402 128 H CB -0.324 29.458 29.762 0.034 0.000 1.474 128 H HN -0.084 nan 8.280 nan 0.000 0.596 129 P HA -0.111 nan 4.420 nan 0.000 0.216 129 P C 1.747 178.936 177.300 -0.185 0.000 1.153 129 P CA 2.249 65.292 63.100 -0.095 0.000 0.858 129 P CB -0.388 31.302 31.700 -0.018 0.000 0.789 130 G N -0.176 108.524 108.800 -0.166 0.000 2.501 130 G HA2 -0.204 3.763 3.960 0.011 0.000 0.220 130 G HA3 -0.204 3.763 3.960 0.011 0.000 0.220 130 G C 1.542 176.266 174.900 -0.292 0.000 1.114 130 G CA 0.695 45.708 45.100 -0.145 0.000 0.757 130 G HN 0.355 nan 8.290 nan 0.000 0.559 131 A N 0.522 122.973 122.820 -0.614 0.000 2.070 131 A HA 0.001 4.328 4.320 0.011 0.000 0.220 131 A C 2.128 179.586 177.584 -0.209 0.000 1.159 131 A CA 1.752 53.546 52.037 -0.405 0.000 0.656 131 A CB -0.227 18.510 19.000 -0.437 0.000 0.800 131 A HN 0.365 nan 8.150 nan 0.000 0.453 132 E N 0.294 120.367 120.200 -0.212 0.000 2.153 132 E HA -0.186 4.170 4.350 0.011 0.000 0.194 132 E C 1.825 178.287 176.600 -0.231 0.000 0.988 132 E CA 1.279 57.575 56.400 -0.173 0.000 0.811 132 E CB -0.305 29.305 29.700 -0.151 0.000 0.746 132 E HN 0.718 nan 8.360 nan 0.000 0.466 133 M N -1.224 118.177 119.600 -0.331 0.000 2.086 133 M HA -0.139 4.348 4.480 0.011 0.000 0.261 133 M C 1.417 177.197 176.300 -0.866 0.000 1.067 133 M CA 1.857 56.756 55.300 -0.668 0.000 1.116 133 M CB -0.153 31.946 32.600 -0.835 0.000 1.348 133 M HN 0.093 nan 8.290 nan 0.000 0.407 134 F N -2.383 117.519 119.950 -0.081 0.000 2.671 134 F HA 0.245 4.777 4.527 0.008 0.000 0.303 134 F C 1.791 177.552 175.800 -0.065 0.000 0.935 134 F CA -0.336 57.615 58.000 -0.080 0.000 1.136 134 F CB 0.059 38.986 39.000 -0.123 0.000 0.929 134 F HN -0.128 nan 8.300 nan 0.000 0.659 135 I N 0.576 121.202 120.570 0.093 0.000 2.233 135 I HA -0.248 3.929 4.170 0.011 0.000 0.243 135 I C 2.566 178.719 176.117 0.060 0.000 1.093 135 I CA 1.444 62.792 61.300 0.080 0.000 1.380 135 I CB -0.341 37.710 38.000 0.084 0.000 1.067 135 I HN 0.227 nan 8.210 nan 0.000 0.413 136 Q N 1.054 120.858 119.800 0.007 0.000 2.077 136 Q HA -0.212 4.135 4.340 0.011 0.000 0.206 136 Q C 2.163 178.170 176.000 0.011 0.000 0.989 136 Q CA 2.109 57.909 55.803 -0.004 0.000 0.853 136 Q CB -0.350 28.363 28.738 -0.043 0.000 0.907 136 Q HN 0.561 nan 8.270 nan 0.000 0.418 137 G N -0.578 108.228 108.800 0.011 0.000 2.509 137 G HA2 -0.091 3.876 3.960 0.011 0.000 0.218 137 G HA3 -0.091 3.876 3.960 0.011 0.000 0.218 137 G C 1.163 176.091 174.900 0.046 0.000 1.124 137 G CA 0.656 45.769 45.100 0.021 0.000 0.776 137 G HN 0.463 nan 8.290 nan 0.000 0.547 138 A N 0.203 123.065 122.820 0.070 0.000 2.220 138 A HA 0.678 5.005 4.320 0.011 0.000 0.211 138 A C 2.504 180.142 177.584 0.091 0.000 1.176 138 A CA 1.223 53.314 52.037 0.090 0.000 0.834 138 A CB -0.149 18.925 19.000 0.124 0.000 0.868 138 A HN 0.464 nan 8.150 nan 0.000 0.488 139 A N 0.922 123.789 122.820 0.078 0.000 1.865 139 A HA -0.208 4.119 4.320 0.011 0.000 0.217 139 A C 1.712 179.333 177.584 0.062 0.000 1.191 139 A CA 2.023 54.108 52.037 0.080 0.000 0.623 139 A CB -0.577 18.459 19.000 0.059 0.000 0.826 139 A HN 0.397 nan 8.150 nan 0.000 0.444 140 D N -0.849 119.574 120.400 0.037 0.000 2.117 140 D HA -0.149 4.498 4.640 0.011 0.000 0.197 140 D C 1.899 178.221 176.300 0.037 0.000 0.987 140 D CA 1.534 55.548 54.000 0.022 0.000 0.829 140 D CB -0.332 40.472 40.800 0.007 0.000 0.961 140 D HN 0.739 nan 8.370 nan 0.000 0.460 141 E N -0.018 120.211 120.200 0.049 0.000 2.106 141 E HA -0.093 4.263 4.350 0.011 0.000 0.192 141 E C 2.190 178.835 176.600 0.075 0.000 0.984 141 E CA 0.391 56.824 56.400 0.055 0.000 0.806 141 E CB -0.002 29.732 29.700 0.056 0.000 0.750 141 E HN 0.236 nan 8.360 nan 0.000 0.458 142 I N 0.806 121.434 120.570 0.097 0.000 2.252 142 I HA -0.240 3.936 4.170 0.011 0.000 0.245 142 I C 2.533 178.733 176.117 0.139 0.000 1.102 142 I CA 0.947 62.321 61.300 0.124 0.000 1.385 142 I CB -0.295 37.799 38.000 0.157 0.000 1.064 142 I HN 0.178 nan 8.210 nan 0.000 0.414 143 A N 0.878 123.770 122.820 0.120 0.000 1.902 143 A HA -0.211 4.116 4.320 0.011 0.000 0.217 143 A C 2.386 180.028 177.584 0.097 0.000 1.181 143 A CA 1.501 53.606 52.037 0.115 0.000 0.623 143 A CB -0.564 18.436 19.000 0.001 0.000 0.818 143 A HN 0.317 nan 8.150 nan 0.000 0.443 144 R N -1.315 119.222 120.500 0.061 0.000 2.092 144 R HA -0.081 4.266 4.340 0.011 0.000 0.231 144 R C 2.332 178.677 176.300 0.074 0.000 1.119 144 R CA 1.478 57.609 56.100 0.051 0.000 0.970 144 R CB -0.420 29.901 30.300 0.034 0.000 0.864 144 R HN 0.708 nan 8.270 nan 0.000 0.440 145 M N 0.287 119.938 119.600 0.084 0.000 2.108 145 M HA -0.120 4.367 4.480 0.011 0.000 0.261 145 M C 2.054 178.412 176.300 0.098 0.000 1.066 145 M CA 2.162 57.510 55.300 0.080 0.000 1.107 145 M CB -0.381 32.265 32.600 0.077 0.000 1.356 145 M HN 0.237 nan 8.290 nan 0.000 0.406 146 G N -0.211 108.681 108.800 0.153 0.000 2.446 146 G HA2 -0.199 3.768 3.960 0.011 0.000 0.217 146 G HA3 -0.199 3.768 3.960 0.011 0.000 0.217 146 G C 1.323 176.341 174.900 0.197 0.000 1.168 146 G CA 1.159 46.372 45.100 0.187 0.000 0.771 146 G HN 0.410 nan 8.290 nan 0.000 0.551 147 V N 1.463 121.509 119.914 0.221 0.000 2.332 147 V HA -0.172 3.955 4.120 0.011 0.000 0.248 147 V C 2.482 178.630 176.094 0.091 0.000 1.055 147 V CA 2.212 64.606 62.300 0.156 0.000 1.038 147 V CB -0.426 31.446 31.823 0.081 0.000 0.651 147 V HN 0.278 nan 8.190 nan 0.000 0.450 148 D N -0.241 120.203 120.400 0.073 0.000 2.264 148 D HA -0.039 4.608 4.640 0.011 0.000 0.208 148 D C 1.788 178.112 176.300 0.040 0.000 0.966 148 D CA 0.950 54.979 54.000 0.048 0.000 0.864 148 D CB -0.012 40.813 40.800 0.041 0.000 0.933 148 D HN 0.369 nan 8.370 nan 0.000 0.499 149 L N -0.776 120.473 121.223 0.044 0.000 2.607 149 L HA 0.213 4.560 4.340 0.011 0.000 0.228 149 L C 1.279 178.160 176.870 0.018 0.000 1.123 149 L CA 0.166 55.022 54.840 0.027 0.000 0.890 149 L CB 0.179 42.251 42.059 0.021 0.000 1.103 149 L HN 0.063 nan 8.230 nan 0.000 0.468 150 G N 0.483 109.302 108.800 0.032 0.000 2.147 150 G HA2 -0.252 3.715 3.960 0.011 0.000 0.244 150 G HA3 -0.252 3.715 3.960 0.011 0.000 0.244 150 G C 0.277 175.176 174.900 -0.001 0.000 1.005 150 G CA 0.097 45.211 45.100 0.023 0.000 0.713 150 G HN 0.103 nan 8.290 nan 0.000 0.515 151 V N 0.512 120.419 119.914 -0.012 0.000 2.673 151 V HA 0.214 4.341 4.120 0.011 0.000 0.303 151 V C 1.349 177.379 176.094 -0.107 0.000 1.046 151 V CA 0.737 62.952 62.300 -0.143 0.000 1.126 151 V CB 1.386 33.030 31.823 -0.298 0.000 0.934 151 V HN 0.278 nan 8.190 nan 0.000 0.487 152 K N 2.557 122.846 120.400 -0.186 0.000 2.373 152 K HA 0.287 4.614 4.320 0.011 0.000 0.200 152 K C -0.029 176.504 176.600 -0.111 0.000 1.054 152 K CA 0.116 56.369 56.287 -0.057 0.000 1.065 152 K CB 0.395 32.856 32.500 -0.064 0.000 0.886 152 K HN 0.617 nan 8.250 nan 0.000 0.546 153 N N 0.471 118.891 118.700 -0.467 0.000 2.295 153 N HA 0.281 5.028 4.740 0.011 0.000 0.293 153 N C -1.284 173.844 175.510 -0.636 0.000 1.040 153 N CA -0.394 52.311 53.050 -0.574 0.000 0.840 153 N CB 1.627 39.290 38.487 -1.373 0.000 1.468 153 N HN -0.142 nan 8.380 nan 0.000 0.478 154 Y N -0.273 120.030 120.300 0.005 0.000 2.512 154 Y HA 0.453 5.011 4.550 0.013 0.000 0.348 154 Y C -0.052 176.002 175.900 0.256 0.000 0.990 154 Y CA -0.928 57.249 58.100 0.129 0.000 1.033 154 Y CB 1.868 40.365 38.460 0.062 0.000 1.259 154 Y HN 0.103 nan 8.280 nan 0.000 0.461 155 V N 2.534 122.662 119.914 0.356 0.000 2.384 155 V HA 0.762 4.889 4.120 0.011 0.000 0.287 155 V C 0.319 176.513 176.094 0.167 0.000 1.020 155 V CA -0.569 61.867 62.300 0.226 0.000 0.850 155 V CB 1.113 33.019 31.823 0.138 0.000 0.987 155 V HN 0.962 nan 8.190 nan 0.000 0.436 156 G N 5.022 113.891 108.800 0.116 0.000 2.613 156 G HA2 0.728 4.694 3.960 0.011 0.000 0.303 156 G HA3 0.728 4.694 3.960 0.011 0.000 0.303 156 G C -2.974 171.962 174.900 0.060 0.000 1.312 156 G CA -1.725 43.422 45.100 0.079 0.000 1.036 156 G HN 0.551 nan 8.290 nan 0.000 0.513 157 P HA 0.182 nan 4.420 nan 0.000 0.275 157 P C 0.862 178.180 177.300 0.030 0.000 1.227 157 P CA -0.224 62.899 63.100 0.039 0.000 0.781 157 P CB 1.677 33.387 31.700 0.018 0.000 0.906 158 S N 1.846 117.569 115.700 0.038 0.000 2.359 158 S HA -0.084 4.393 4.470 0.011 0.000 0.223 158 S C 0.913 175.524 174.600 0.019 0.000 1.039 158 S CA 2.044 60.263 58.200 0.031 0.000 1.042 158 S CB -0.676 62.547 63.200 0.038 0.000 0.915 158 S HN 0.743 nan 8.310 nan 0.000 0.439 159 T N -1.208 113.354 114.554 0.014 0.000 2.870 159 T HA 0.641 4.998 4.350 0.011 0.000 0.277 159 T C -0.615 174.079 174.700 -0.010 0.000 1.000 159 T CA -0.913 61.189 62.100 0.004 0.000 0.982 159 T CB 0.735 69.604 68.868 0.003 0.000 1.249 159 T HN 0.390 nan 8.240 nan 0.000 0.589 160 R N 0.255 120.745 120.500 -0.016 0.000 2.448 160 R HA -0.104 4.243 4.340 0.011 0.000 0.336 160 R C -2.467 173.800 176.300 -0.054 0.000 1.038 160 R CA -0.080 56.001 56.100 -0.033 0.000 0.804 160 R CB -1.520 28.757 30.300 -0.040 0.000 2.350 160 R HN 0.540 nan 8.270 nan 0.000 0.484 161 P HA -0.285 nan 4.420 nan 0.000 0.216 161 P C 1.408 178.582 177.300 -0.209 0.000 1.157 161 P CA 1.759 64.820 63.100 -0.064 0.000 0.880 161 P CB 0.058 31.763 31.700 0.008 0.000 0.791 162 E N -0.658 119.447 120.200 -0.159 0.000 2.338 162 E HA -0.179 4.178 4.350 0.011 0.000 0.197 162 E C 1.781 178.254 176.600 -0.211 0.000 1.007 162 E CA 0.981 57.263 56.400 -0.198 0.000 0.849 162 E CB -0.617 29.017 29.700 -0.110 0.000 0.774 162 E HN 0.145 nan 8.360 nan 0.000 0.506 163 R N 0.258 120.659 120.500 -0.166 0.000 2.090 163 R HA 0.054 4.401 4.340 0.011 0.000 0.228 163 R C 2.306 178.495 176.300 -0.186 0.000 1.110 163 R CA 0.417 56.435 56.100 -0.137 0.000 0.973 163 R CB -0.774 29.478 30.300 -0.081 0.000 0.869 163 R HN 0.223 nan 8.270 nan 0.000 0.440 164 L N 0.545 121.617 121.223 -0.252 0.000 2.056 164 L HA -0.066 4.280 4.340 0.011 0.000 0.207 164 L C 2.406 178.989 176.870 -0.479 0.000 1.078 164 L CA 1.617 56.285 54.840 -0.287 0.000 0.749 164 L CB -0.988 40.937 42.059 -0.223 0.000 0.901 164 L HN 0.097 nan 8.230 nan 0.000 0.433 165 S N -1.056 114.143 115.700 -0.836 0.000 2.382 165 S HA -0.231 4.246 4.470 0.011 0.000 0.228 165 S C 2.251 176.678 174.600 -0.288 0.000 1.027 165 S CA 1.291 59.031 58.200 -0.767 0.000 0.991 165 S CB -0.138 62.629 63.200 -0.722 0.000 0.823 165 S HN 0.362 nan 8.310 nan 0.000 0.469 166 R N 0.944 121.304 120.500 -0.233 0.000 2.066 166 R HA 0.070 4.417 4.340 0.011 0.000 0.232 166 R C 2.119 178.349 176.300 -0.116 0.000 1.131 166 R CA 1.534 57.553 56.100 -0.135 0.000 0.955 166 R CB -1.293 28.941 30.300 -0.110 0.000 0.851 166 R HN 0.450 nan 8.270 nan 0.000 0.432 167 L N 0.721 121.866 121.223 -0.130 0.000 2.017 167 L HA -0.059 4.287 4.340 0.011 0.000 0.208 167 L C 2.287 179.073 176.870 -0.140 0.000 1.073 167 L CA 2.021 56.786 54.840 -0.125 0.000 0.745 167 L CB -0.806 41.190 42.059 -0.105 0.000 0.894 167 L HN 0.176 nan 8.230 nan 0.000 0.432 168 R N 0.222 120.660 120.500 -0.103 0.000 2.096 168 R HA -0.201 4.146 4.340 0.011 0.000 0.235 168 R C 2.266 178.539 176.300 -0.044 0.000 1.127 168 R CA 1.955 58.028 56.100 -0.045 0.000 0.968 168 R CB -0.657 29.694 30.300 0.085 0.000 0.861 168 R HN 0.649 nan 8.270 nan 0.000 0.440 169 E N -0.151 120.021 120.200 -0.046 0.000 2.058 169 E HA -0.201 4.156 4.350 0.011 0.000 0.194 169 E C 1.885 178.453 176.600 -0.053 0.000 0.997 169 E CA 1.822 58.201 56.400 -0.035 0.000 0.801 169 E CB -0.173 29.506 29.700 -0.036 0.000 0.746 169 E HN 0.471 nan 8.360 nan 0.000 0.450 170 I N 1.449 121.971 120.570 -0.080 0.000 2.252 170 I HA -0.237 3.939 4.170 0.011 0.000 0.245 170 I C 2.576 178.624 176.117 -0.114 0.000 1.102 170 I CA 1.114 62.363 61.300 -0.085 0.000 1.385 170 I CB -0.297 37.648 38.000 -0.091 0.000 1.064 170 I HN 0.326 nan 8.210 nan 0.000 0.414 171 I N -1.392 119.060 120.570 -0.196 0.000 3.419 171 I HA 0.357 4.534 4.170 0.011 0.000 0.286 171 I C 1.048 177.096 176.117 -0.115 0.000 1.268 171 I CA 0.384 61.523 61.300 -0.268 0.000 1.414 171 I CB -0.640 36.962 38.000 -0.663 0.000 1.074 171 I HN 0.244 nan 8.210 nan 0.000 0.457 172 G N 1.638 110.396 108.800 -0.070 0.000 2.712 172 G HA2 -0.191 3.776 3.960 0.011 0.000 0.683 172 G HA3 -0.191 3.776 3.960 0.011 0.000 0.683 172 G C -0.056 174.842 174.900 -0.003 0.000 1.320 172 G CA -0.084 45.004 45.100 -0.020 0.000 0.847 172 G HN 0.248 nan 8.290 nan 0.000 0.553 173 Q N -0.465 119.344 119.800 0.015 0.000 2.424 173 Q HA 0.063 4.410 4.340 0.011 0.000 0.204 173 Q C 1.545 177.568 176.000 0.039 0.000 0.933 173 Q CA 1.402 57.221 55.803 0.026 0.000 0.929 173 Q CB 0.219 28.971 28.738 0.023 0.000 1.037 173 Q HN 0.631 nan 8.270 nan 0.000 0.511 174 D N -0.033 120.395 120.400 0.045 0.000 2.324 174 D HA 0.045 4.692 4.640 0.011 0.000 0.212 174 D C 0.383 176.744 176.300 0.101 0.000 0.984 174 D CA 0.242 54.280 54.000 0.064 0.000 0.885 174 D CB 0.283 41.113 40.800 0.049 0.000 0.996 174 D HN -0.073 nan 8.370 nan 0.000 0.505 175 S N 0.394 116.160 115.700 0.110 0.000 2.576 175 S HA 0.068 4.545 4.470 0.011 0.000 0.272 175 S C -0.101 174.639 174.600 0.233 0.000 1.352 175 S CA -0.354 57.957 58.200 0.185 0.000 1.021 175 S CB 0.462 63.813 63.200 0.251 0.000 0.887 175 S HN 0.072 nan 8.310 nan 0.000 0.542 176 F N 2.387 122.393 119.950 0.093 0.000 2.411 176 F HA 0.570 5.101 4.527 0.006 0.000 0.350 176 F C -0.532 175.370 175.800 0.170 0.000 1.114 176 F CA -0.921 57.130 58.000 0.085 0.000 1.135 176 F CB 0.654 39.657 39.000 0.004 0.000 1.120 176 F HN 0.311 nan 8.300 nan 0.000 0.495 177 L N 8.671 129.716 121.223 -0.296 0.000 2.381 177 L HA 0.627 4.974 4.340 0.011 0.000 0.274 177 L C -1.112 175.597 176.870 -0.268 0.000 0.988 177 L CA -0.709 54.063 54.840 -0.114 0.000 0.824 177 L CB 1.449 43.486 42.059 -0.036 0.000 1.263 177 L HN 0.561 nan 8.230 nan 0.000 0.410 178 I N 2.031 122.572 120.570 -0.048 0.000 2.603 178 I HA 0.961 5.138 4.170 0.011 0.000 0.300 178 I C -0.639 175.484 176.117 0.011 0.000 1.017 178 I CA -0.344 60.925 61.300 -0.050 0.000 1.098 178 I CB 2.182 40.189 38.000 0.013 0.000 1.279 178 I HN 0.744 nan 8.210 nan 0.000 0.437 179 S N 3.607 119.306 115.700 -0.002 0.000 2.565 179 S HA 0.709 5.186 4.470 0.011 0.000 0.269 179 S C -3.095 171.511 174.600 0.010 0.000 1.153 179 S CA -1.106 57.103 58.200 0.015 0.000 0.835 179 S CB 1.723 64.937 63.200 0.024 0.000 1.122 179 S HN 0.542 nan 8.310 nan 0.000 0.462 191 E N 0.779 120.994 120.200 0.025 0.000 2.150 191 E HA -0.056 4.301 4.350 0.011 0.000 0.193 191 E C 2.520 179.180 176.600 0.100 0.000 0.985 191 E CA 1.493 57.926 56.400 0.055 0.000 0.814 191 E CB -0.097 29.662 29.700 0.098 0.000 0.752 191 E HN 0.384 nan 8.360 nan 0.000 0.466 192 T N 1.522 116.132 114.554 0.094 0.000 2.720 192 T HA -0.108 4.249 4.350 0.011 0.000 0.268 192 T C 1.828 176.579 174.700 0.085 0.000 1.037 192 T CA 0.761 62.936 62.100 0.125 0.000 1.144 192 T CB -0.084 68.825 68.868 0.067 0.000 0.864 192 T HN 0.136 nan 8.240 nan 0.000 0.444 193 L N 0.572 121.799 121.223 0.006 0.000 2.610 193 L HA 0.123 4.470 4.340 0.011 0.000 0.232 193 L C 2.423 179.222 176.870 -0.119 0.000 1.149 193 L CA 0.393 55.211 54.840 -0.036 0.000 0.872 193 L CB -0.309 41.732 42.059 -0.030 0.000 0.992 193 L HN 0.156 nan 8.230 nan 0.000 0.447 194 R N -0.784 119.576 120.500 -0.232 0.000 2.193 194 R HA -0.018 4.329 4.340 0.011 0.000 0.213 194 R C 1.326 177.187 176.300 -0.730 0.000 1.055 194 R CA 1.179 56.956 56.100 -0.538 0.000 0.995 194 R CB 0.069 29.899 30.300 -0.782 0.000 0.893 194 R HN 0.317 nan 8.270 nan 0.000 0.459 195 F N -0.577 119.356 119.950 -0.029 0.000 2.581 195 F HA 0.349 4.882 4.527 0.009 0.000 0.278 195 F C 1.023 176.789 175.800 -0.056 0.000 1.000 195 F CA -0.556 57.421 58.000 -0.038 0.000 1.230 195 F CB 0.021 39.000 39.000 -0.035 0.000 1.008 195 F HN -0.160 nan 8.300 nan 0.000 0.695 196 A N 0.553 123.440 122.820 0.111 0.000 2.302 196 A HA 0.264 4.591 4.320 0.011 0.000 0.285 196 A C 0.579 178.114 177.584 -0.081 0.000 1.105 196 A CA -0.314 51.718 52.037 -0.009 0.000 0.816 196 A CB 0.193 19.189 19.000 -0.007 0.000 1.067 196 A HN 0.265 nan 8.150 nan 0.000 0.489 197 D N 0.174 120.446 120.400 -0.212 0.000 2.271 197 D HA 0.276 4.923 4.640 0.011 0.000 0.206 197 D C 0.584 176.808 176.300 -0.126 0.000 0.967 197 D CA 1.605 55.483 54.000 -0.203 0.000 0.867 197 D CB 0.381 40.936 40.800 -0.408 0.000 0.960 197 D HN 0.670 nan 8.370 nan 0.000 0.509 198 A N 0.641 123.360 122.820 -0.168 0.000 2.594 198 A HA 0.602 4.929 4.320 0.011 0.000 0.295 198 A C -0.933 176.632 177.584 -0.031 0.000 1.071 198 A CA -0.813 51.205 52.037 -0.033 0.000 0.685 198 A CB 1.267 20.311 19.000 0.074 0.000 1.285 198 A HN 0.101 nan 8.150 nan 0.000 0.405 199 I N -0.855 119.716 120.570 0.001 0.000 2.562 199 I HA 0.737 4.914 4.170 0.011 0.000 0.301 199 I C -0.853 175.268 176.117 0.006 0.000 1.003 199 I CA -0.884 60.417 61.300 0.001 0.000 1.127 199 I CB 1.587 39.590 38.000 0.005 0.000 1.304 199 I HN 0.469 nan 8.210 nan 0.000 0.446 200 I N 5.482 126.053 120.570 0.001 0.000 2.331 200 I HA 0.449 4.626 4.170 0.011 0.000 0.292 200 I C -0.564 175.557 176.117 0.007 0.000 0.998 200 I CA -0.782 60.519 61.300 0.000 0.000 1.267 200 I CB 1.716 39.709 38.000 -0.010 0.000 1.386 200 I HN 0.342 nan 8.210 nan 0.000 0.476 201 V N 5.442 125.364 119.914 0.013 0.000 2.638 201 V HA 0.624 4.751 4.120 0.011 0.000 0.306 201 V C 0.456 176.572 176.094 0.036 0.000 1.052 201 V CA -0.244 62.061 62.300 0.008 0.000 0.885 201 V CB 1.515 33.335 31.823 -0.005 0.000 0.999 201 V HN 0.977 nan 8.190 nan 0.000 0.424 202 G N 2.876 111.689 108.800 0.021 0.000 2.474 202 G HA2 0.120 4.086 3.960 0.011 0.000 0.205 202 G HA3 0.120 4.086 3.960 0.011 0.000 0.205 202 G C 1.020 175.704 174.900 -0.359 0.000 1.934 202 G CA 0.011 45.172 45.100 0.102 0.000 0.713 202 G HN 0.532 nan 8.290 nan 0.000 0.773 203 R N 0.812 120.944 120.500 -0.613 0.000 2.096 203 R HA -0.087 4.260 4.340 0.011 0.000 0.240 203 R C 2.857 178.846 176.300 -0.517 0.000 1.139 203 R CA 2.053 57.604 56.100 -0.915 0.000 0.952 203 R CB -0.480 29.560 30.300 -0.434 0.000 0.854 203 R HN 0.357 nan 8.270 nan 0.000 0.436 204 S N -0.195 115.340 115.700 -0.276 0.000 2.407 204 S HA -0.189 4.288 4.470 0.011 0.000 0.235 204 S C 1.781 176.293 174.600 -0.148 0.000 1.036 204 S CA 1.556 59.657 58.200 -0.166 0.000 1.013 204 S CB -0.239 62.898 63.200 -0.106 0.000 0.820 204 S HN 0.315 nan 8.310 nan 0.000 0.476 205 I N -0.257 120.219 120.570 -0.156 0.000 2.899 205 I HA -0.001 4.175 4.170 0.011 0.000 0.257 205 I C 2.192 178.297 176.117 -0.020 0.000 1.115 205 I CA 0.581 61.842 61.300 -0.065 0.000 1.451 205 I CB -0.296 37.701 38.000 -0.004 0.000 1.251 205 I HN 0.372 nan 8.210 nan 0.000 0.456 206 Y N 0.766 121.066 120.300 -0.000 0.000 2.561 206 Y HA 0.195 4.751 4.550 0.010 0.000 0.291 206 Y C 1.551 177.457 175.900 0.010 0.000 1.141 206 Y CA 0.625 58.730 58.100 0.008 0.000 1.303 206 Y CB -0.727 37.742 38.460 0.015 0.000 1.015 206 Y HN 0.028 nan 8.280 nan 0.000 0.547 207 L N 0.916 122.064 121.223 -0.126 0.000 2.818 207 L HA 0.526 4.873 4.340 0.011 0.000 0.243 207 L C 0.799 177.646 176.870 -0.038 0.000 1.185 207 L CA -0.346 54.469 54.840 -0.043 0.000 0.988 207 L CB -0.198 41.790 42.059 -0.118 0.000 1.292 207 L HN 0.278 nan 8.230 nan 0.000 0.519 208 A N -0.325 122.476 122.820 -0.032 0.000 2.322 208 A HA 0.180 4.507 4.320 0.011 0.000 0.269 208 A C 0.830 178.414 177.584 -0.000 0.000 1.094 208 A CA -0.442 51.580 52.037 -0.026 0.000 0.807 208 A CB 0.466 19.446 19.000 -0.034 0.000 1.047 208 A HN 0.214 nan 8.150 nan 0.000 0.487 209 D N 0.707 121.105 120.400 -0.003 0.000 2.116 209 D HA -0.141 4.506 4.640 0.011 0.000 0.193 209 D C -0.017 176.291 176.300 0.012 0.000 0.998 209 D CA 1.922 55.925 54.000 0.006 0.000 0.836 209 D CB -0.082 40.718 40.800 0.001 0.000 0.951 209 D HN 0.722 nan 8.370 nan 0.000 0.449 210 N N -0.438 118.267 118.700 0.007 0.000 2.617 210 N HA 0.190 4.937 4.740 0.011 0.000 0.263 210 N C -2.596 172.920 175.510 0.011 0.000 1.074 210 N CA -1.781 51.279 53.050 0.016 0.000 0.841 210 N CB 2.001 40.498 38.487 0.016 0.000 1.221 210 N HN -0.250 nan 8.380 nan 0.000 0.529 211 P HA -0.168 nan 4.420 nan 0.000 0.217 211 P C 1.297 178.611 177.300 0.024 0.000 1.148 211 P CA 1.995 65.110 63.100 0.025 0.000 0.828 211 P CB 0.268 32.000 31.700 0.053 0.000 0.783 212 A N -0.052 122.804 122.820 0.060 0.000 1.908 212 A HA -0.155 4.172 4.320 0.011 0.000 0.218 212 A C 2.322 179.904 177.584 -0.005 0.000 1.181 212 A CA 2.312 54.426 52.037 0.129 0.000 0.627 212 A CB -1.545 17.552 19.000 0.161 0.000 0.818 212 A HN 0.231 nan 8.150 nan 0.000 0.445 213 A N -0.649 122.152 122.820 -0.031 0.000 1.970 213 A HA 0.347 4.673 4.320 0.011 0.000 0.216 213 A C 2.438 179.937 177.584 -0.141 0.000 1.170 213 A CA 1.566 53.549 52.037 -0.089 0.000 0.645 213 A CB -0.814 18.164 19.000 -0.038 0.000 0.816 213 A HN 0.981 nan 8.150 nan 0.000 0.447 214 A N 0.109 122.868 122.820 -0.101 0.000 1.930 214 A HA 0.187 4.513 4.320 0.011 0.000 0.217 214 A C 2.464 179.962 177.584 -0.144 0.000 1.175 214 A CA 1.927 53.904 52.037 -0.099 0.000 0.627 214 A CB -0.910 18.052 19.000 -0.064 0.000 0.815 214 A HN 0.936 nan 8.150 nan 0.000 0.443 215 A N -0.008 122.702 122.820 -0.183 0.000 1.877 215 A HA 0.161 4.488 4.320 0.011 0.000 0.216 215 A C 2.534 179.849 177.584 -0.448 0.000 1.186 215 A CA 2.133 54.027 52.037 -0.238 0.000 0.620 215 A CB -1.132 17.779 19.000 -0.149 0.000 0.822 215 A HN 1.081 nan 8.150 nan 0.000 0.443 216 A N -0.536 121.815 122.820 -0.781 0.000 1.908 216 A HA 0.077 4.403 4.320 0.011 0.000 0.218 216 A C 2.395 179.793 177.584 -0.310 0.000 1.181 216 A CA 2.079 53.657 52.037 -0.765 0.000 0.627 216 A CB -1.371 17.218 19.000 -0.684 0.000 0.818 216 A HN 0.739 nan 8.150 nan 0.000 0.445 217 G N -0.710 107.958 108.800 -0.221 0.000 2.404 217 G HA2 0.053 4.019 3.960 0.011 0.000 0.215 217 G HA3 0.053 4.019 3.960 0.011 0.000 0.215 217 G C 1.745 176.585 174.900 -0.100 0.000 1.174 217 G CA 1.301 46.326 45.100 -0.125 0.000 0.780 217 G HN 0.812 nan 8.290 nan 0.000 0.537 218 A N 0.469 123.225 122.820 -0.107 0.000 1.972 218 A HA 0.081 4.408 4.320 0.011 0.000 0.219 218 A C 2.365 179.914 177.584 -0.058 0.000 1.169 218 A CA 1.099 53.093 52.037 -0.072 0.000 0.635 218 A CB -0.309 18.652 19.000 -0.065 0.000 0.810 218 A HN 0.388 nan 8.150 nan 0.000 0.446 219 I N -0.551 119.972 120.570 -0.078 0.000 2.353 219 I HA -0.157 4.020 4.170 0.011 0.000 0.248 219 I C 2.281 178.382 176.117 -0.026 0.000 1.119 219 I CA 0.874 62.150 61.300 -0.039 0.000 1.417 219 I CB -0.179 37.802 38.000 -0.031 0.000 1.078 219 I HN 0.283 nan 8.210 nan 0.000 0.421 220 E N 0.577 120.751 120.200 -0.043 0.000 2.085 220 E HA -0.177 4.180 4.350 0.011 0.000 0.194 220 E C 2.301 178.889 176.600 -0.020 0.000 0.994 220 E CA 1.293 57.677 56.400 -0.026 0.000 0.801 220 E CB -0.446 29.234 29.700 -0.034 0.000 0.743 220 E HN 0.340 nan 8.360 nan 0.000 0.453 221 S N 0.923 116.607 115.700 -0.027 0.000 2.402 221 S HA -0.103 4.374 4.470 0.011 0.000 0.233 221 S C 1.359 175.950 174.600 -0.014 0.000 1.030 221 S CA 0.468 58.655 58.200 -0.021 0.000 1.003 221 S CB -0.236 62.949 63.200 -0.024 0.000 0.813 221 S HN 0.235 nan 8.310 nan 0.000 0.477 222 I N 2.554 123.117 120.570 -0.011 0.000 2.532 222 I HA 0.036 4.213 4.170 0.011 0.000 0.302 222 I C 0.466 176.581 176.117 -0.002 0.000 1.176 222 I CA -0.170 61.127 61.300 -0.005 0.000 1.975 222 I CB -0.614 37.388 38.000 0.003 0.000 1.536 222 I HN 0.091 nan 8.210 nan 0.000 0.919 223 K N 0.000 120.396 120.400 -0.007 0.000 2.780 223 K HA 0.000 4.327 4.320 0.011 0.000 0.191 223 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 223 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543