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 1gbj_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXXXIEYS INXNASLcSG FSVATKGFVT AGHcVNATXA DATA SEQUENCE RIGXXXXXXX XXXXXXGAVV GXTAARVXXF PXXXXGNDRA WVSLTSAQTL DATA SEQUENCE XXXXLTVRGS TXXXEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYXAE GAVRGLTQGN AXXXcAGRGD SGGSWISAXX XXGQAQGVMS DATA SEQUENCE GGNVNcGSQR SSLFERLQPI LSQYGLSLVT G 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.497 175.510 -0.021 0.000 1.280 15 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 15 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 16 I N 2.157 122.718 120.570 -0.014 0.000 2.297 16 I HA 0.424 4.593 4.170 -0.001 0.000 0.291 16 I C -0.017 176.070 176.117 -0.049 0.000 1.033 16 I CA -0.601 60.671 61.300 -0.047 0.000 1.253 16 I CB 0.511 38.521 38.000 0.016 0.000 1.396 16 I HN 0.163 nan 8.210 nan 0.000 0.476 17 V N 4.929 124.787 119.914 -0.095 0.000 2.656 17 V HA 0.596 4.715 4.120 -0.001 0.000 0.307 17 V C 0.685 176.692 176.094 -0.144 0.000 1.051 17 V CA -0.886 61.364 62.300 -0.083 0.000 0.893 17 V CB 2.138 33.920 31.823 -0.068 0.000 0.999 17 V HN 0.881 nan 8.190 nan 0.000 0.426 18 G N 2.042 110.753 108.800 -0.148 0.000 2.380 18 G HA2 0.523 4.482 3.960 -0.001 0.000 0.242 18 G HA3 0.523 4.482 3.960 -0.001 0.000 0.242 18 G C 0.422 175.207 174.900 -0.192 0.000 1.298 18 G CA 0.868 45.814 45.100 -0.258 0.000 0.878 18 G HN 1.716 nan 8.290 nan 0.000 0.542 32 E N 2.168 122.348 120.200 -0.033 0.000 2.354 32 E HA 0.457 4.806 4.350 -0.001 0.000 0.269 32 E C -1.846 174.791 176.600 0.061 0.000 1.036 32 E CA -0.347 56.037 56.400 -0.027 0.000 0.876 32 E CB 1.069 30.740 29.700 -0.049 0.000 1.009 32 E HN 0.545 nan 8.360 nan 0.000 0.416 33 Y N 0.216 120.473 120.300 -0.072 0.000 2.571 33 Y HA 0.523 5.072 4.550 -0.002 0.000 0.341 33 Y C -1.053 174.843 175.900 -0.006 0.000 1.076 33 Y CA -1.141 56.942 58.100 -0.029 0.000 1.029 33 Y CB 0.907 39.368 38.460 0.002 0.000 1.308 33 Y HN 0.383 nan 8.280 nan 0.000 0.461 34 S N 1.912 117.619 115.700 0.012 0.000 2.638 34 S HA 0.839 5.309 4.470 -0.001 0.000 0.298 34 S C -1.130 173.496 174.600 0.044 0.000 1.111 34 S CA -0.684 57.471 58.200 -0.076 0.000 1.027 34 S CB 1.702 64.885 63.200 -0.028 0.000 1.064 34 S HN 0.581 nan 8.310 nan 0.000 0.525 35 I N 2.371 122.931 120.570 -0.017 0.000 2.410 35 I HA 0.448 4.617 4.170 -0.001 0.000 0.286 35 I C -0.142 175.980 176.117 0.010 0.000 1.009 35 I CA -0.096 61.227 61.300 0.039 0.000 1.111 35 I CB 0.911 38.920 38.000 0.015 0.000 1.262 35 I HN 0.737 nan 8.210 nan 0.000 0.443 39 A N -0.291 122.517 122.820 -0.021 0.000 1.780 39 A HA 0.510 4.829 4.320 -0.001 0.000 0.178 39 A C 0.513 178.069 177.584 -0.047 0.000 2.054 39 A CA 0.339 52.359 52.037 -0.028 0.000 1.289 39 A CB -0.226 18.762 19.000 -0.021 0.000 0.942 39 A HN 0.030 nan 8.150 nan 0.000 0.659 40 S N 0.245 115.909 115.700 -0.059 0.000 2.584 40 S HA 0.555 5.025 4.470 -0.001 0.000 0.270 40 S C -0.354 174.160 174.600 -0.143 0.000 1.346 40 S CA 0.029 58.176 58.200 -0.087 0.000 1.018 40 S CB 0.373 63.521 63.200 -0.087 0.000 0.899 40 S HN 0.369 nan 8.310 nan 0.000 0.542 41 L N 0.804 121.923 121.223 -0.172 0.000 2.342 41 L HA 0.675 5.014 4.340 -0.001 0.000 0.271 41 L C -0.405 176.266 176.870 -0.331 0.000 1.008 41 L CA -0.641 54.044 54.840 -0.258 0.000 0.818 41 L CB 1.677 43.633 42.059 -0.171 0.000 1.296 41 L HN 0.666 nan 8.230 nan 0.000 0.427 42 c N -0.374 117.892 118.600 -0.556 0.000 3.335 42 c HA 0.705 5.274 4.570 -0.001 0.000 0.356 42 c C 0.445 174.306 174.090 -0.382 0.000 1.570 42 c CA -0.203 55.848 56.329 -0.462 0.000 1.271 42 c CB 2.260 44.478 42.510 -0.486 0.000 1.873 42 c HN 0.969 nan 8.230 nan 0.000 0.439 43 S N -0.804 114.849 115.700 -0.077 0.000 4.302 43 S HA 0.771 5.241 4.470 -0.001 0.000 0.218 43 S C 0.677 175.372 174.600 0.157 0.000 1.068 43 S CA 0.444 58.662 58.200 0.030 0.000 1.744 43 S CB 0.723 63.900 63.200 -0.038 0.000 0.931 43 S HN 1.063 nan 8.310 nan 0.000 0.734 44 G N -0.380 108.314 108.800 -0.178 0.000 2.522 44 G HA2 0.538 4.497 3.960 -0.001 0.000 0.177 44 G HA3 0.538 4.497 3.960 -0.001 0.000 0.177 44 G C -1.099 173.362 174.900 -0.732 0.000 1.298 44 G CA -0.059 44.845 45.100 -0.327 0.000 0.670 44 G HN 0.391 nan 8.290 nan 0.000 0.664 45 F N 0.853 120.873 119.950 0.117 0.000 2.628 45 F HA 0.577 5.104 4.527 -0.001 0.000 0.309 45 F C -0.036 175.848 175.800 0.141 0.000 1.108 45 F CA -0.889 57.168 58.000 0.096 0.000 0.971 45 F CB 2.173 41.227 39.000 0.091 0.000 1.279 45 F HN -0.006 nan 8.300 nan 0.000 0.441 46 S N 1.922 117.786 115.700 0.275 0.000 2.533 46 S HA 0.579 5.049 4.470 -0.001 0.000 0.282 46 S C -0.214 174.506 174.600 0.199 0.000 1.304 46 S CA -0.489 57.843 58.200 0.220 0.000 1.063 46 S CB 0.632 63.920 63.200 0.147 0.000 0.881 46 S HN 0.582 nan 8.310 nan 0.000 0.493 47 V N -0.230 119.783 119.914 0.165 0.000 3.165 47 V HA 0.844 4.963 4.120 -0.001 0.000 0.309 47 V C 0.884 177.005 176.094 0.044 0.000 1.267 47 V CA -0.612 61.738 62.300 0.084 0.000 1.067 47 V CB 0.902 32.754 31.823 0.049 0.000 1.082 47 V HN 0.741 nan 8.190 nan 0.000 0.451 48 A N -0.181 122.650 122.820 0.019 0.000 2.204 48 A HA 0.001 4.320 4.320 -0.001 0.000 0.220 48 A C 1.123 178.732 177.584 0.042 0.000 1.165 48 A CA 1.916 53.969 52.037 0.026 0.000 0.671 48 A CB -1.262 17.753 19.000 0.025 0.000 0.792 48 A HN 1.057 nan 8.150 nan 0.000 0.473 49 T N 1.375 115.965 114.554 0.060 0.000 2.832 49 T HA 0.351 4.700 4.350 -0.001 0.000 0.296 49 T C 0.074 174.841 174.700 0.111 0.000 0.968 49 T CA -0.212 61.949 62.100 0.103 0.000 1.107 49 T CB 0.991 69.965 68.868 0.178 0.000 0.916 49 T HN 0.362 nan 8.240 nan 0.000 0.517 50 K N 1.558 122.027 120.400 0.116 0.000 2.144 50 K HA 0.670 4.989 4.320 -0.001 0.000 0.270 50 K C 0.461 177.175 176.600 0.190 0.000 1.005 50 K CA -0.657 55.702 56.287 0.120 0.000 0.932 50 K CB 1.374 33.928 32.500 0.089 0.000 1.021 50 K HN 0.794 nan 8.250 nan 0.000 0.462 51 G N 1.188 110.113 108.800 0.208 0.000 2.606 51 G HA2 0.613 4.572 3.960 -0.001 0.000 0.300 51 G HA3 0.613 4.572 3.960 -0.001 0.000 0.300 51 G C -1.875 173.182 174.900 0.263 0.000 1.360 51 G CA -0.849 44.403 45.100 0.253 0.000 0.783 51 G HN 0.488 nan 8.290 nan 0.000 0.484 52 F N -0.669 119.378 119.950 0.162 0.000 2.601 52 F HA 0.776 5.302 4.527 -0.002 0.000 0.309 52 F C -0.309 175.579 175.800 0.147 0.000 1.089 52 F CA -1.655 56.407 58.000 0.104 0.000 0.940 52 F CB 1.274 40.264 39.000 -0.016 0.000 1.273 52 F HN 0.659 nan 8.300 nan 0.000 0.450 53 V N -0.113 120.063 119.914 0.437 0.000 2.743 53 V HA 0.912 5.031 4.120 -0.001 0.000 0.301 53 V C -0.236 176.104 176.094 0.409 0.000 1.057 53 V CA 0.208 62.730 62.300 0.370 0.000 1.006 53 V CB 0.959 33.000 31.823 0.363 0.000 1.024 53 V HN 1.259 nan 8.190 nan 0.000 0.473 54 T N 1.383 116.126 114.554 0.315 0.000 2.648 54 T HA 0.704 5.054 4.350 -0.001 0.000 0.304 54 T C -0.682 174.139 174.700 0.201 0.000 1.312 54 T CA 0.024 62.297 62.100 0.287 0.000 1.023 54 T CB 1.389 70.499 68.868 0.404 0.000 1.612 54 T HN 1.604 nan 8.240 nan 0.000 0.487 55 A N 0.103 122.990 122.820 0.112 0.000 2.327 55 A HA 0.616 4.935 4.320 -0.001 0.000 0.283 55 A C 1.473 179.035 177.584 -0.036 0.000 1.127 55 A CA 0.296 52.339 52.037 0.011 0.000 0.810 55 A CB 0.277 19.146 19.000 -0.218 0.000 1.066 55 A HN 1.066 nan 8.150 nan 0.000 0.492 56 G N 0.528 109.363 108.800 0.059 0.000 2.432 56 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.219 56 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.219 56 G C 1.195 176.071 174.900 -0.040 0.000 1.135 56 G CA 1.208 46.370 45.100 0.103 0.000 0.767 56 G HN 1.039 nan 8.290 nan 0.000 0.550 57 H N -0.963 117.860 119.070 -0.412 0.000 2.546 57 H HA 0.045 4.600 4.556 -0.001 0.000 0.277 57 H C 1.952 177.059 175.328 -0.369 0.000 1.004 57 H CA 0.876 56.417 56.048 -0.844 0.000 1.231 57 H CB -0.686 28.092 29.762 -1.640 0.000 1.382 57 H HN 0.281 nan 8.280 nan 0.000 0.580 58 c N 1.327 119.702 118.600 -0.375 0.000 2.450 58 c HA 0.086 4.655 4.570 -0.001 0.000 0.279 58 c C 1.353 175.403 174.090 -0.066 0.000 1.335 58 c CA -0.149 56.051 56.329 -0.214 0.000 1.749 58 c CB -0.333 42.094 42.510 -0.137 0.000 1.963 58 c HN 0.256 nan 8.230 nan 0.000 0.501 59 V N 2.062 121.955 119.914 -0.035 0.000 2.498 59 V HA 0.234 4.353 4.120 -0.001 0.000 0.279 59 V C 0.343 176.391 176.094 -0.076 0.000 1.048 59 V CA 0.346 62.599 62.300 -0.079 0.000 0.967 59 V CB 0.624 32.413 31.823 -0.057 0.000 0.988 59 V HN 0.720 nan 8.190 nan 0.000 0.473 60 N N 1.299 119.932 118.700 -0.112 0.000 2.965 60 N HA -0.167 4.573 4.740 -0.001 0.000 0.232 60 N C 0.394 175.859 175.510 -0.076 0.000 0.913 60 N CA 0.607 53.598 53.050 -0.099 0.000 0.981 60 N CB -0.793 37.653 38.487 -0.068 0.000 1.077 60 N HN 0.940 nan 8.380 nan 0.000 0.589 61 A N 0.565 123.346 122.820 -0.066 0.000 2.498 61 A HA 0.439 4.758 4.320 -0.001 0.000 0.239 61 A C 0.932 178.491 177.584 -0.043 0.000 1.068 61 A CA 0.606 52.620 52.037 -0.038 0.000 0.766 61 A CB 0.351 19.340 19.000 -0.019 0.000 1.003 61 A HN 0.209 nan 8.150 nan 0.000 0.497 65 R N 0.857 121.467 120.500 0.183 0.000 2.686 65 R HA 0.783 5.122 4.340 -0.001 0.000 0.286 65 R C -1.295 175.090 176.300 0.143 0.000 0.969 65 R CA -0.603 55.568 56.100 0.119 0.000 0.898 65 R CB 2.266 32.610 30.300 0.072 0.000 1.183 65 R HN 0.639 nan 8.270 nan 0.000 0.456 66 I N 2.038 122.665 120.570 0.095 0.000 2.447 66 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 66 I C 0.539 176.679 176.117 0.039 0.000 1.023 66 I CA -0.247 61.097 61.300 0.073 0.000 1.083 66 I CB 2.015 40.047 38.000 0.053 0.000 1.245 66 I HN 0.873 nan 8.210 nan 0.000 0.434 82 A N 0.560 123.394 122.820 0.022 0.000 2.324 82 A HA 0.766 5.085 4.320 -0.001 0.000 0.330 82 A C 0.079 177.681 177.584 0.030 0.000 1.165 82 A CA -0.428 51.622 52.037 0.021 0.000 0.813 82 A CB 1.597 20.607 19.000 0.018 0.000 1.197 82 A HN 0.620 nan 8.150 nan 0.000 0.484 83 V N 2.953 122.881 119.914 0.023 0.000 2.529 83 V HA 0.159 4.279 4.120 -0.001 0.000 0.292 83 V C 1.324 177.432 176.094 0.022 0.000 1.028 83 V CA 0.866 63.179 62.300 0.022 0.000 1.074 83 V CB 0.868 32.695 31.823 0.008 0.000 0.958 83 V HN 1.024 nan 8.190 nan 0.000 0.481 84 V N 1.744 121.677 119.914 0.031 0.000 3.612 84 V HA 0.809 4.928 4.120 -0.001 0.000 0.268 84 V C 0.669 176.762 176.094 -0.000 0.000 1.365 84 V CA 0.813 63.133 62.300 0.033 0.000 1.044 84 V CB 0.138 32.006 31.823 0.076 0.000 0.820 84 V HN 1.098 nan 8.190 nan 0.000 0.444 88 A N 0.882 123.250 122.820 -0.753 0.000 1.806 88 A HA 0.942 5.261 4.320 -0.001 0.000 0.193 88 A C 0.565 177.840 177.584 -0.514 0.000 1.883 88 A CA 1.123 52.684 52.037 -0.794 0.000 1.434 88 A CB 0.133 18.190 19.000 -1.570 0.000 1.505 88 A HN 2.025 nan 8.150 nan 0.000 0.364 89 A N -0.273 122.227 122.820 -0.532 0.000 2.605 89 A HA 0.764 5.083 4.320 -0.001 0.000 0.294 89 A C -1.077 176.416 177.584 -0.151 0.000 1.062 89 A CA -0.162 51.729 52.037 -0.244 0.000 0.682 89 A CB 1.043 19.909 19.000 -0.223 0.000 1.278 89 A HN 1.290 nan 8.150 nan 0.000 0.410 90 R N -0.672 119.867 120.500 0.065 0.000 2.716 90 R HA 0.868 5.207 4.340 -0.001 0.000 0.271 90 R C -1.485 174.962 176.300 0.244 0.000 1.028 90 R CA -0.624 55.575 56.100 0.165 0.000 0.883 90 R CB 0.884 31.247 30.300 0.106 0.000 1.250 90 R HN 0.961 nan 8.270 nan 0.000 0.465 101 N N 0.441 119.183 118.700 0.070 0.000 2.890 101 N HA 0.588 5.327 4.740 -0.001 0.000 0.317 101 N C -1.917 173.764 175.510 0.284 0.000 1.355 101 N CA -0.301 52.834 53.050 0.141 0.000 0.803 101 N CB 2.137 40.702 38.487 0.130 0.000 1.465 101 N HN 0.200 nan 8.380 nan 0.000 0.591 102 D N 0.342 120.941 120.400 0.332 0.000 2.381 102 D HA 0.233 4.873 4.640 -0.001 0.000 0.245 102 D C -1.165 175.321 176.300 0.310 0.000 1.297 102 D CA -0.348 53.923 54.000 0.451 0.000 0.931 102 D CB 0.446 41.565 40.800 0.533 0.000 1.334 102 D HN 0.557 nan 8.370 nan 0.000 0.535 103 R N 0.890 121.567 120.500 0.295 0.000 2.680 103 R HA 0.953 5.293 4.340 -0.001 0.000 0.269 103 R C -1.646 174.830 176.300 0.293 0.000 1.026 103 R CA -1.184 55.091 56.100 0.291 0.000 0.889 103 R CB 1.553 32.044 30.300 0.318 0.000 1.241 103 R HN 0.122 nan 8.270 nan 0.000 0.463 104 A N 1.705 124.683 122.820 0.265 0.000 2.601 104 A HA 0.688 5.008 4.320 -0.001 0.000 0.291 104 A C -2.154 175.516 177.584 0.143 0.000 1.075 104 A CA -0.784 51.341 52.037 0.146 0.000 0.671 104 A CB 1.655 20.684 19.000 0.050 0.000 1.277 104 A HN 0.827 nan 8.150 nan 0.000 0.417 105 W N 0.829 121.963 121.300 -0.278 0.000 3.032 105 W HA 0.692 5.352 4.660 -0.000 0.000 0.335 105 W C -2.320 173.951 176.519 -0.414 0.000 1.154 105 W CA -1.075 56.083 57.345 -0.313 0.000 1.204 105 W CB 0.881 30.167 29.460 -0.290 0.000 1.416 105 W HN 0.550 nan 8.180 nan 0.000 0.521 106 V N 3.684 123.203 119.914 -0.659 0.000 2.384 106 V HA 0.277 4.396 4.120 -0.001 0.000 0.287 106 V C 0.387 176.040 176.094 -0.736 0.000 1.020 106 V CA -0.576 61.191 62.300 -0.888 0.000 0.850 106 V CB 1.278 32.289 31.823 -1.353 0.000 0.987 106 V HN 0.534 nan 8.190 nan 0.000 0.436 107 S N 6.277 121.511 115.700 -0.777 0.000 2.499 107 S HA 0.758 5.227 4.470 -0.001 0.000 0.279 107 S C -0.544 173.911 174.600 -0.241 0.000 1.219 107 S CA -0.699 57.241 58.200 -0.433 0.000 1.062 107 S CB 0.971 63.886 63.200 -0.476 0.000 0.978 107 S HN 0.479 nan 8.310 nan 0.000 0.489 108 L N 2.567 123.738 121.223 -0.086 0.000 2.375 108 L HA 0.519 4.858 4.340 -0.001 0.000 0.268 108 L C 1.152 178.014 176.870 -0.012 0.000 1.058 108 L CA -0.948 53.869 54.840 -0.039 0.000 0.803 108 L CB 1.452 43.531 42.059 0.034 0.000 1.212 108 L HN 0.879 nan 8.230 nan 0.000 0.451 109 T N -2.661 111.889 114.554 -0.007 0.000 2.813 109 T HA 0.050 4.399 4.350 -0.001 0.000 0.297 109 T C 1.143 175.853 174.700 0.018 0.000 1.036 109 T CA -0.172 61.929 62.100 0.001 0.000 1.044 109 T CB 1.077 69.945 68.868 -0.001 0.000 0.993 109 T HN 0.722 nan 8.240 nan 0.000 0.535 110 S N 0.262 115.973 115.700 0.018 0.000 2.515 110 S HA 0.063 4.532 4.470 -0.001 0.000 0.231 110 S C 2.117 176.730 174.600 0.022 0.000 0.987 110 S CA 0.193 58.407 58.200 0.023 0.000 0.936 110 S CB -0.790 62.421 63.200 0.019 0.000 0.766 110 S HN 0.991 nan 8.310 nan 0.000 0.528 111 A N 0.666 123.497 122.820 0.019 0.000 2.168 111 A HA 0.124 4.443 4.320 -0.001 0.000 0.215 111 A C 1.143 178.740 177.584 0.022 0.000 1.152 111 A CA 0.325 52.373 52.037 0.017 0.000 0.716 111 A CB -0.218 18.791 19.000 0.014 0.000 0.794 111 A HN 0.477 nan 8.150 nan 0.000 0.465 112 Q N 0.500 120.318 119.800 0.030 0.000 2.340 112 Q HA 0.324 4.663 4.340 -0.001 0.000 0.249 112 Q C -0.717 175.306 176.000 0.038 0.000 0.957 112 Q CA 0.400 56.226 55.803 0.038 0.000 0.882 112 Q CB 0.513 29.285 28.738 0.057 0.000 1.235 112 Q HN 0.202 nan 8.270 nan 0.000 0.439 113 T N 2.996 117.570 114.554 0.034 0.000 2.770 113 T HA 0.486 4.836 4.350 -0.001 0.000 0.297 113 T C 0.568 175.290 174.700 0.037 0.000 0.997 113 T CA -0.506 61.612 62.100 0.030 0.000 0.949 113 T CB 0.429 69.309 68.868 0.019 0.000 0.941 113 T HN 0.260 nan 8.240 nan 0.000 0.457 120 T N 1.107 115.678 114.554 0.028 0.000 2.859 120 T HA 0.556 4.905 4.350 -0.001 0.000 0.281 120 T C -0.595 174.141 174.700 0.060 0.000 1.005 120 T CA -0.410 61.713 62.100 0.038 0.000 1.025 120 T CB 2.027 70.909 68.868 0.022 0.000 0.977 120 T HN 0.197 nan 8.240 nan 0.000 0.458 121 V N 4.445 124.403 119.914 0.074 0.000 2.408 121 V HA 0.284 4.404 4.120 -0.001 0.000 0.267 121 V C 1.147 177.257 176.094 0.027 0.000 1.047 121 V CA -0.193 62.148 62.300 0.069 0.000 0.937 121 V CB 0.794 32.682 31.823 0.108 0.000 0.999 121 V HN 0.812 nan 8.190 nan 0.000 0.472 122 R N 2.961 123.467 120.500 0.010 0.000 2.307 122 R HA 0.462 4.801 4.340 -0.001 0.000 0.200 122 R C 0.795 177.085 176.300 -0.017 0.000 0.893 122 R CA 0.524 56.625 56.100 0.000 0.000 1.042 122 R CB 1.145 31.449 30.300 0.007 0.000 1.059 122 R HN 0.858 nan 8.270 nan 0.000 0.530 123 G N -0.237 108.539 108.800 -0.040 0.000 2.325 123 G HA2 0.054 4.014 3.960 -0.001 0.000 0.295 123 G HA3 0.054 4.014 3.960 -0.001 0.000 0.295 123 G C -0.990 173.853 174.900 -0.095 0.000 1.274 123 G CA -0.272 44.795 45.100 -0.055 0.000 0.857 123 G HN -0.012 nan 8.290 nan 0.000 0.499 124 S N -0.542 115.105 115.700 -0.087 0.000 2.740 124 S HA 0.475 4.944 4.470 -0.001 0.000 0.244 124 S C 0.499 175.070 174.600 -0.049 0.000 1.101 124 S CA 0.349 58.488 58.200 -0.102 0.000 1.123 124 S CB 0.290 63.413 63.200 -0.129 0.000 1.012 124 S HN 0.760 nan 8.310 nan 0.000 0.491 130 A N 2.436 125.302 122.820 0.077 0.000 2.304 130 A HA 0.822 5.142 4.320 -0.001 0.000 0.271 130 A C 0.165 177.793 177.584 0.073 0.000 1.091 130 A CA 0.297 52.379 52.037 0.074 0.000 0.812 130 A CB 0.958 20.014 19.000 0.095 0.000 1.056 130 A HN 0.652 nan 8.150 nan 0.000 0.489 131 A N 0.690 123.543 122.820 0.055 0.000 2.257 131 A HA 0.558 4.877 4.320 -0.001 0.000 0.289 131 A C 0.274 177.887 177.584 0.049 0.000 1.095 131 A CA -0.426 51.637 52.037 0.042 0.000 0.836 131 A CB 0.017 19.036 19.000 0.030 0.000 1.111 131 A HN 1.101 nan 8.150 nan 0.000 0.497 132 V N 0.765 120.699 119.914 0.033 0.000 2.694 132 V HA 0.385 4.505 4.120 -0.001 0.000 0.306 132 V C 1.641 177.758 176.094 0.038 0.000 1.054 132 V CA 1.928 64.248 62.300 0.033 0.000 1.161 132 V CB 0.216 32.046 31.823 0.013 0.000 0.916 132 V HN 1.946 nan 8.190 nan 0.000 0.490 133 G N 3.254 112.083 108.800 0.048 0.000 2.234 133 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.235 133 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.235 133 G C 0.467 175.402 174.900 0.058 0.000 0.997 133 G CA 0.185 45.314 45.100 0.048 0.000 0.623 133 G HN 1.551 nan 8.290 nan 0.000 0.514 134 A N 0.542 123.403 122.820 0.069 0.000 2.445 134 A HA 0.796 5.116 4.320 -0.001 0.000 0.242 134 A C 0.941 178.581 177.584 0.092 0.000 1.075 134 A CA 1.109 53.191 52.037 0.075 0.000 0.777 134 A CB 0.450 19.499 19.000 0.081 0.000 1.013 134 A HN 2.102 nan 8.150 nan 0.000 0.493 135 A N 1.067 123.934 122.820 0.079 0.000 2.371 135 A HA 0.576 4.895 4.320 -0.001 0.000 0.257 135 A C -0.027 177.613 177.584 0.092 0.000 1.089 135 A CA -0.089 51.995 52.037 0.079 0.000 0.794 135 A CB 0.491 19.525 19.000 0.057 0.000 1.029 135 A HN 2.024 nan 8.150 nan 0.000 0.488 136 V N 1.616 121.587 119.914 0.096 0.000 3.178 136 V HA 0.592 4.711 4.120 -0.001 0.000 0.302 136 V C -0.894 175.177 176.094 -0.039 0.000 1.262 136 V CA -0.479 61.880 62.300 0.098 0.000 1.030 136 V CB 1.882 33.857 31.823 0.254 0.000 1.074 136 V HN 1.213 nan 8.190 nan 0.000 0.438 137 c N 3.712 122.201 118.600 -0.185 0.000 2.971 137 c HA 0.965 5.534 4.570 -0.001 0.000 0.310 137 c C -0.480 173.184 174.090 -0.709 0.000 1.285 137 c CA -0.841 55.167 56.329 -0.535 0.000 1.593 137 c CB 2.024 44.101 42.510 -0.722 0.000 2.076 137 c HN 1.088 nan 8.230 nan 0.000 0.472 138 R N 0.320 120.225 120.500 -0.991 0.000 2.698 138 R HA 0.817 5.157 4.340 -0.001 0.000 0.275 138 R C -1.215 174.689 176.300 -0.660 0.000 1.001 138 R CA -0.250 55.257 56.100 -0.989 0.000 0.896 138 R CB 1.589 30.865 30.300 -1.707 0.000 1.218 138 R HN 0.573 nan 8.270 nan 0.000 0.462 139 S N 0.236 115.710 115.700 -0.376 0.000 2.521 139 S HA 0.887 5.356 4.470 -0.001 0.000 0.295 139 S C -0.861 173.652 174.600 -0.145 0.000 1.098 139 S CA -0.171 57.943 58.200 -0.143 0.000 0.999 139 S CB 1.638 64.854 63.200 0.026 0.000 1.034 139 S HN 0.965 nan 8.310 nan 0.000 0.483 140 G N 2.454 111.195 108.800 -0.098 0.000 2.646 140 G HA2 0.429 4.389 3.960 -0.001 0.000 0.291 140 G HA3 0.429 4.389 3.960 -0.001 0.000 0.291 140 G C -0.168 174.696 174.900 -0.060 0.000 1.445 140 G CA -0.812 44.239 45.100 -0.081 0.000 0.814 140 G HN 0.682 nan 8.290 nan 0.000 0.495 141 R N -1.001 119.465 120.500 -0.058 0.000 2.236 141 R HA 0.161 4.501 4.340 -0.001 0.000 0.208 141 R C 1.512 177.785 176.300 -0.045 0.000 1.036 141 R CA 2.058 58.127 56.100 -0.052 0.000 1.001 141 R CB -0.816 29.448 30.300 -0.061 0.000 0.896 141 R HN 0.365 nan 8.270 nan 0.000 0.464 142 T N -0.233 114.295 114.554 -0.043 0.000 2.904 142 T HA 0.045 4.394 4.350 -0.001 0.000 0.243 142 T C 0.847 175.529 174.700 -0.030 0.000 1.024 142 T CA 1.189 63.268 62.100 -0.034 0.000 1.158 142 T CB -0.156 68.695 68.868 -0.029 0.000 0.867 142 T HN 0.568 nan 8.240 nan 0.000 0.429 157 Y N 2.288 122.524 120.300 -0.106 0.000 2.353 157 Y HA 0.701 5.250 4.550 -0.001 0.000 0.340 157 Y C -0.369 175.456 175.900 -0.125 0.000 0.972 157 Y CA -0.436 57.586 58.100 -0.129 0.000 1.157 157 Y CB 1.218 39.618 38.460 -0.101 0.000 1.157 157 Y HN 0.288 nan 8.280 nan 0.000 0.495 158 Q N 5.084 124.614 119.800 -0.450 0.000 2.397 158 Q HA 0.536 4.875 4.340 -0.001 0.000 0.275 158 Q C -1.214 174.502 176.000 -0.473 0.000 1.090 158 Q CA -0.569 55.034 55.803 -0.333 0.000 0.809 158 Q CB 2.299 30.887 28.738 -0.250 0.000 1.362 158 Q HN 0.748 nan 8.270 nan 0.000 0.431 159 c N -0.043 118.388 118.600 -0.282 0.000 2.848 159 c HA 1.040 5.610 4.570 -0.001 0.000 0.317 159 c C 0.748 174.779 174.090 -0.098 0.000 1.260 159 c CA -0.256 55.939 56.329 -0.224 0.000 1.656 159 c CB 1.793 44.227 42.510 -0.127 0.000 2.174 159 c HN 1.031 nan 8.230 nan 0.000 0.479 160 G N 0.501 109.283 108.800 -0.030 0.000 2.510 160 G HA2 0.747 4.706 3.960 -0.001 0.000 0.277 160 G HA3 0.747 4.706 3.960 -0.001 0.000 0.277 160 G C -1.006 173.947 174.900 0.089 0.000 1.223 160 G CA 0.394 45.520 45.100 0.043 0.000 0.887 160 G HN 1.006 nan 8.290 nan 0.000 0.485 161 T N -1.826 112.805 114.554 0.128 0.000 2.896 161 T HA 0.699 5.049 4.350 -0.001 0.000 0.297 161 T C -0.481 174.325 174.700 0.177 0.000 1.108 161 T CA -0.644 61.537 62.100 0.135 0.000 1.004 161 T CB 1.727 70.648 68.868 0.088 0.000 1.159 161 T HN 0.575 nan 8.240 nan 0.000 0.499 162 I N 2.595 123.266 120.570 0.169 0.000 2.471 162 I HA 0.227 4.396 4.170 -0.001 0.000 0.286 162 I C 1.628 177.796 176.117 0.084 0.000 1.079 162 I CA -0.320 61.072 61.300 0.153 0.000 1.398 162 I CB 1.437 39.529 38.000 0.154 0.000 1.403 162 I HN 1.055 nan 8.210 nan 0.000 0.530 163 T N 1.783 116.370 114.554 0.055 0.000 2.969 163 T HA 0.565 4.914 4.350 -0.001 0.000 0.250 163 T C 0.334 175.033 174.700 -0.002 0.000 1.021 163 T CA 0.040 62.157 62.100 0.029 0.000 1.003 163 T CB 0.572 69.462 68.868 0.037 0.000 1.040 163 T HN 0.676 nan 8.240 nan 0.000 0.492 164 A N 0.330 123.130 122.820 -0.033 0.000 2.597 164 A HA 0.694 5.014 4.320 -0.001 0.000 0.292 164 A C -1.617 175.903 177.584 -0.107 0.000 1.057 164 A CA -1.103 50.900 52.037 -0.057 0.000 0.674 164 A CB 1.314 20.281 19.000 -0.054 0.000 1.278 164 A HN 0.202 nan 8.150 nan 0.000 0.416 165 K N 0.513 120.850 120.400 -0.105 0.000 2.395 165 K HA 0.559 4.878 4.320 -0.001 0.000 0.245 165 K C -0.044 176.484 176.600 -0.120 0.000 1.017 165 K CA -0.936 55.266 56.287 -0.142 0.000 0.852 165 K CB 1.570 34.004 32.500 -0.110 0.000 1.311 165 K HN 0.868 nan 8.250 nan 0.000 0.452 166 N N 0.688 119.308 118.700 -0.134 0.000 2.738 166 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 166 N C -1.228 174.222 175.510 -0.099 0.000 1.047 166 N CA -0.111 52.876 53.050 -0.105 0.000 0.707 166 N CB -0.426 38.016 38.487 -0.076 0.000 0.937 166 N HN 0.171 nan 8.380 nan 0.000 0.545 167 V N 1.236 121.077 119.914 -0.122 0.000 2.567 167 V HA 0.292 4.412 4.120 -0.001 0.000 0.289 167 V C 0.844 176.871 176.094 -0.112 0.000 1.049 167 V CA -0.077 62.156 62.300 -0.111 0.000 0.969 167 V CB 1.812 33.560 31.823 -0.125 0.000 0.995 167 V HN 0.170 nan 8.190 nan 0.000 0.471 168 T N 4.157 118.647 114.554 -0.107 0.000 2.799 168 T HA 0.647 4.996 4.350 -0.001 0.000 0.286 168 T C 0.023 174.621 174.700 -0.170 0.000 0.973 168 T CA -0.220 61.804 62.100 -0.126 0.000 1.035 168 T CB 1.371 70.175 68.868 -0.107 0.000 0.932 168 T HN 0.914 nan 8.240 nan 0.000 0.469 169 A N 3.707 126.369 122.820 -0.263 0.000 2.317 169 A HA 0.639 4.959 4.320 -0.001 0.000 0.327 169 A C -0.070 177.214 177.584 -0.499 0.000 1.178 169 A CA -0.908 50.868 52.037 -0.435 0.000 0.817 169 A CB 0.502 19.044 19.000 -0.763 0.000 1.189 169 A HN 0.731 nan 8.150 nan 0.000 0.489 170 N N 2.191 120.672 118.700 -0.366 0.000 2.609 170 N HA 0.324 5.064 4.740 -0.001 0.000 0.234 170 N C -1.204 174.213 175.510 -0.156 0.000 1.001 170 N CA 0.119 53.029 53.050 -0.233 0.000 0.926 170 N CB 0.572 38.992 38.487 -0.112 0.000 1.130 170 N HN 0.572 nan 8.380 nan 0.000 0.510 174 E N 0.417 120.702 120.200 0.141 0.000 2.435 174 E HA 0.437 4.786 4.350 -0.001 0.000 0.195 174 E C 0.938 177.516 176.600 -0.037 0.000 1.029 174 E CA 1.150 57.589 56.400 0.064 0.000 0.865 174 E CB 0.392 30.152 29.700 0.100 0.000 0.833 174 E HN 1.282 nan 8.360 nan 0.000 0.510 175 G N -0.442 108.344 108.800 -0.023 0.000 2.351 175 G HA2 0.315 4.274 3.960 -0.001 0.000 0.353 175 G HA3 0.315 4.274 3.960 -0.001 0.000 0.353 175 G C -1.109 173.734 174.900 -0.094 0.000 1.358 175 G CA -0.723 44.331 45.100 -0.076 0.000 0.995 175 G HN 0.264 nan 8.290 nan 0.000 0.611 176 A N -0.928 121.825 122.820 -0.112 0.000 2.407 176 A HA 0.690 5.009 4.320 -0.001 0.000 0.248 176 A C 0.221 177.723 177.584 -0.137 0.000 1.082 176 A CA 0.006 51.960 52.037 -0.139 0.000 0.785 176 A CB 0.961 19.895 19.000 -0.109 0.000 1.020 176 A HN 1.777 nan 8.150 nan 0.000 0.489 177 V N 4.002 123.825 119.914 -0.151 0.000 2.407 177 V HA 0.363 4.482 4.120 -0.001 0.000 0.291 177 V C 0.248 176.295 176.094 -0.078 0.000 1.018 177 V CA -0.517 61.750 62.300 -0.054 0.000 0.842 177 V CB 1.282 33.167 31.823 0.103 0.000 0.996 177 V HN 1.011 nan 8.190 nan 0.000 0.426 178 R N 2.467 122.937 120.500 -0.051 0.000 2.596 178 R HA 0.644 4.983 4.340 -0.001 0.000 0.267 178 R C 1.095 177.365 176.300 -0.050 0.000 1.026 178 R CA -0.028 56.037 56.100 -0.059 0.000 1.087 178 R CB 1.156 31.425 30.300 -0.052 0.000 1.132 178 R HN 1.030 nan 8.270 nan 0.000 0.531 179 G N 0.927 109.686 108.800 -0.069 0.000 2.160 179 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.251 179 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.251 179 G C -0.043 174.788 174.900 -0.115 0.000 1.008 179 G CA -0.075 44.979 45.100 -0.078 0.000 0.724 179 G HN 0.313 nan 8.290 nan 0.000 0.514 180 L N 0.432 121.571 121.223 -0.141 0.000 2.399 180 L HA 0.528 4.867 4.340 -0.001 0.000 0.266 180 L C 0.837 177.494 176.870 -0.355 0.000 1.114 180 L CA -0.497 54.208 54.840 -0.226 0.000 0.804 180 L CB 1.196 43.161 42.059 -0.156 0.000 1.146 180 L HN 0.118 nan 8.230 nan 0.000 0.451 181 T N 1.614 115.768 114.554 -0.667 0.000 2.837 181 T HA 0.249 4.598 4.350 -0.001 0.000 0.285 181 T C -0.347 173.905 174.700 -0.748 0.000 0.984 181 T CA -0.432 61.197 62.100 -0.786 0.000 1.049 181 T CB 1.515 69.637 68.868 -1.242 0.000 0.947 181 T HN 0.492 nan 8.240 nan 0.000 0.472 182 Q N 1.389 120.957 119.800 -0.387 0.000 2.282 182 Q HA 0.644 4.984 4.340 -0.001 0.000 0.260 182 Q C -0.455 175.500 176.000 -0.074 0.000 0.964 182 Q CA -0.730 54.952 55.803 -0.202 0.000 0.880 182 Q CB 1.222 29.900 28.738 -0.100 0.000 1.286 182 Q HN 0.871 nan 8.270 nan 0.000 0.445 183 G N 1.634 110.473 108.800 0.065 0.000 2.658 183 G HA2 0.315 4.274 3.960 -0.001 0.000 0.292 183 G HA3 0.315 4.274 3.960 -0.001 0.000 0.292 183 G C -0.650 174.420 174.900 0.283 0.000 1.320 183 G CA -0.818 44.442 45.100 0.266 0.000 0.933 183 G HN 0.797 nan 8.290 nan 0.000 0.476 184 N N -0.942 117.907 118.700 0.247 0.000 2.282 184 N HA 0.397 5.137 4.740 -0.001 0.000 0.240 184 N C 0.593 176.186 175.510 0.138 0.000 1.182 184 N CA 0.160 53.311 53.050 0.169 0.000 0.874 184 N CB 0.726 39.276 38.487 0.106 0.000 1.126 184 N HN 0.630 nan 8.380 nan 0.000 0.516 190 A N 0.531 123.364 122.820 0.022 0.000 2.586 190 A HA 1.047 5.366 4.320 -0.001 0.000 0.290 190 A C -0.384 177.222 177.584 0.036 0.000 1.086 190 A CA 0.155 52.203 52.037 0.020 0.000 0.665 190 A CB 0.979 20.030 19.000 0.085 0.000 1.279 190 A HN 2.923 nan 8.150 nan 0.000 0.423 191 G N -0.482 108.334 108.800 0.027 0.000 2.708 191 G HA2 0.591 4.551 3.960 -0.001 0.000 0.289 191 G HA3 0.591 4.551 3.960 -0.001 0.000 0.289 191 G C -1.103 173.810 174.900 0.023 0.000 1.416 191 G CA -0.958 44.156 45.100 0.023 0.000 0.829 191 G HN 0.748 nan 8.290 nan 0.000 0.480 192 R N -0.440 120.068 120.500 0.013 0.000 2.522 192 R HA 0.376 4.715 4.340 -0.001 0.000 0.284 192 R C 1.318 177.611 176.300 -0.011 0.000 1.032 192 R CA 1.661 57.764 56.100 0.005 0.000 1.049 192 R CB 0.574 30.871 30.300 -0.005 0.000 0.956 192 R HN 1.398 nan 8.270 nan 0.000 0.422 193 G N 2.565 111.354 108.800 -0.018 0.000 2.259 193 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 193 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 193 G C 0.550 175.419 174.900 -0.051 0.000 1.001 193 G CA 0.088 45.157 45.100 -0.052 0.000 0.627 193 G HN 0.615 nan 8.290 nan 0.000 0.501 194 D N 1.292 121.682 120.400 -0.017 0.000 2.317 194 D HA 0.149 4.788 4.640 -0.001 0.000 0.211 194 D C 1.464 177.780 176.300 0.027 0.000 0.966 194 D CA 0.899 54.895 54.000 -0.008 0.000 0.876 194 D CB -0.058 40.744 40.800 0.003 0.000 0.927 194 D HN 0.392 nan 8.370 nan 0.000 0.519 195 S N -0.633 115.093 115.700 0.043 0.000 2.558 195 S HA 0.273 4.742 4.470 -0.001 0.000 0.293 195 S C 1.564 176.162 174.600 -0.002 0.000 1.292 195 S CA 0.776 59.005 58.200 0.049 0.000 1.063 195 S CB 0.906 64.109 63.200 0.006 0.000 0.831 195 S HN 0.471 nan 8.310 nan 0.000 0.499 196 G N 2.241 111.075 108.800 0.058 0.000 2.241 196 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.244 196 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.244 196 G C 0.422 175.379 174.900 0.095 0.000 0.998 196 G CA -0.098 45.063 45.100 0.102 0.000 0.621 196 G HN 1.143 nan 8.290 nan 0.000 0.519 197 G N 0.441 109.274 108.800 0.056 0.000 2.569 197 G HA2 0.527 4.487 3.960 -0.001 0.000 0.249 197 G HA3 0.527 4.487 3.960 -0.001 0.000 0.249 197 G C 0.537 175.411 174.900 -0.043 0.000 1.216 197 G CA 0.787 45.861 45.100 -0.044 0.000 0.845 197 G HN 1.134 nan 8.290 nan 0.000 0.568 198 S N -0.378 115.170 115.700 -0.252 0.000 2.560 198 S HA 0.162 4.631 4.470 -0.001 0.000 0.284 198 S C -1.012 173.548 174.600 -0.066 0.000 1.327 198 S CA 0.071 58.067 58.200 -0.339 0.000 1.055 198 S CB 0.642 63.490 63.200 -0.587 0.000 0.868 198 S HN 0.481 nan 8.310 nan 0.000 0.506 199 W N 2.086 123.350 121.300 -0.060 0.000 2.532 199 W HA 0.766 5.425 4.660 -0.001 0.000 0.321 199 W C 0.175 176.679 176.519 -0.024 0.000 1.037 199 W CA -0.486 56.734 57.345 -0.208 0.000 1.220 199 W CB 0.887 29.937 29.460 -0.683 0.000 1.361 199 W HN 0.623 nan 8.180 nan 0.000 0.468 200 I N 1.086 121.742 120.570 0.143 0.000 3.916 200 I HA 0.256 4.425 4.170 -0.001 0.000 0.277 200 I C 1.004 177.179 176.117 0.097 0.000 1.112 200 I CA -0.383 61.016 61.300 0.165 0.000 1.349 200 I CB 0.973 39.128 38.000 0.259 0.000 1.205 200 I HN 0.258 nan 8.210 nan 0.000 0.400 201 S N 0.948 116.703 115.700 0.093 0.000 2.492 201 S HA 0.478 4.948 4.470 -0.001 0.000 0.218 201 S C 0.709 175.351 174.600 0.069 0.000 1.016 201 S CA 0.187 58.447 58.200 0.100 0.000 0.916 201 S CB 0.040 63.294 63.200 0.089 0.000 0.791 201 S HN 0.669 nan 8.310 nan 0.000 0.513 208 Q N 1.313 121.129 119.800 0.027 0.000 2.360 208 Q HA 0.611 4.951 4.340 -0.001 0.000 0.254 208 Q C 0.305 176.292 176.000 -0.021 0.000 0.975 208 Q CA -0.288 55.511 55.803 -0.008 0.000 0.912 208 Q CB 1.705 30.446 28.738 0.005 0.000 1.212 208 Q HN 0.411 nan 8.270 nan 0.000 0.452 209 A N 3.421 126.162 122.820 -0.130 0.000 2.522 209 A HA 0.060 4.379 4.320 -0.001 0.000 0.256 209 A C 0.834 178.314 177.584 -0.174 0.000 1.086 209 A CA 0.070 51.925 52.037 -0.303 0.000 0.763 209 A CB 0.301 18.753 19.000 -0.914 0.000 1.024 209 A HN 0.591 nan 8.150 nan 0.000 0.502 210 Q N 1.749 121.529 119.800 -0.033 0.000 2.387 210 Q HA 0.306 4.645 4.340 -0.001 0.000 0.212 210 Q C 0.975 177.025 176.000 0.083 0.000 0.925 210 Q CA 1.233 57.038 55.803 0.004 0.000 0.901 210 Q CB 0.526 29.187 28.738 -0.129 0.000 1.020 210 Q HN 1.111 nan 8.270 nan 0.000 0.545 211 G N -0.054 108.812 108.800 0.110 0.000 2.336 211 G HA2 0.378 4.338 3.960 -0.001 0.000 0.286 211 G HA3 0.378 4.338 3.960 -0.001 0.000 0.286 211 G C -1.680 173.458 174.900 0.397 0.000 1.269 211 G CA -0.173 45.107 45.100 0.301 0.000 0.873 211 G HN 0.169 nan 8.290 nan 0.000 0.494 212 V N -2.802 117.342 119.914 0.384 0.000 2.656 212 V HA 0.822 4.941 4.120 -0.001 0.000 0.307 212 V C 0.225 176.547 176.094 0.380 0.000 1.051 212 V CA -0.944 61.577 62.300 0.368 0.000 0.893 212 V CB 1.581 33.583 31.823 0.297 0.000 0.999 212 V HN 1.181 nan 8.190 nan 0.000 0.426 213 M N 3.897 123.777 119.600 0.467 0.000 2.284 213 M HA 0.227 4.707 4.480 -0.001 0.000 0.351 213 M C 1.045 177.544 176.300 0.331 0.000 1.443 213 M CA 1.365 56.967 55.300 0.502 0.000 1.031 213 M CB 0.862 33.726 32.600 0.439 0.000 1.893 213 M HN 1.099 nan 8.290 nan 0.000 0.456 214 S N 2.646 118.550 115.700 0.339 0.000 2.655 214 S HA 0.677 5.146 4.470 -0.001 0.000 0.231 214 S C 0.428 175.242 174.600 0.356 0.000 1.044 214 S CA 0.379 58.792 58.200 0.356 0.000 0.910 214 S CB 0.058 63.474 63.200 0.361 0.000 0.833 214 S HN 0.988 nan 8.310 nan 0.000 0.581 215 G N -1.431 107.573 108.800 0.341 0.000 2.488 215 G HA2 0.547 4.506 3.960 -0.001 0.000 0.301 215 G HA3 0.547 4.506 3.960 -0.001 0.000 0.301 215 G C -0.657 174.404 174.900 0.268 0.000 1.339 215 G CA -0.018 45.256 45.100 0.290 0.000 0.803 215 G HN 0.960 nan 8.290 nan 0.000 0.482 216 G N -0.974 107.958 108.800 0.221 0.000 2.506 216 G HA2 0.510 4.469 3.960 -0.001 0.000 0.292 216 G HA3 0.510 4.469 3.960 -0.001 0.000 0.292 216 G C -1.096 173.883 174.900 0.132 0.000 1.425 216 G CA -0.256 44.947 45.100 0.171 0.000 0.788 216 G HN 1.280 nan 8.290 nan 0.000 0.490 217 N N 0.547 119.308 118.700 0.101 0.000 3.124 217 N HA 0.229 4.968 4.740 -0.001 0.000 0.284 217 N C 0.772 176.320 175.510 0.064 0.000 1.209 217 N CA 0.077 53.172 53.050 0.076 0.000 1.149 217 N CB 0.395 38.917 38.487 0.058 0.000 1.434 217 N HN 0.809 nan 8.380 nan 0.000 0.529 218 V N -0.050 119.903 119.914 0.065 0.000 3.546 218 V HA 0.154 4.273 4.120 -0.001 0.000 0.296 218 V C 1.368 177.485 176.094 0.038 0.000 1.082 218 V CA -0.600 61.730 62.300 0.049 0.000 1.086 218 V CB -0.216 31.634 31.823 0.045 0.000 1.174 218 V HN 0.576 nan 8.190 nan 0.000 0.464 219 N N -0.603 118.107 118.700 0.017 0.000 2.220 219 N HA -0.144 4.595 4.740 -0.001 0.000 0.224 219 N C 0.891 176.418 175.510 0.028 0.000 1.198 219 N CA 1.463 54.527 53.050 0.023 0.000 0.866 219 N CB -1.102 37.393 38.487 0.013 0.000 0.882 219 N HN 1.212 nan 8.380 nan 0.000 0.359 220 c N -4.669 113.942 118.600 0.018 0.000 5.766 220 c HA -0.036 4.533 4.570 -0.001 0.000 0.260 220 c C 1.384 175.481 174.090 0.011 0.000 1.803 220 c CA 0.374 56.709 56.329 0.010 0.000 1.580 220 c CB -2.272 40.238 42.510 0.000 0.000 2.585 220 c HN 1.012 nan 8.230 nan 0.000 0.541 221 G N 0.625 109.433 108.800 0.013 0.000 3.639 221 G HA2 0.433 4.392 3.960 -0.001 0.000 0.279 221 G HA3 0.433 4.392 3.960 -0.001 0.000 0.279 221 G C 0.909 175.818 174.900 0.014 0.000 1.312 221 G CA 1.319 46.426 45.100 0.011 0.000 1.355 221 G HN 1.743 nan 8.290 nan 0.000 0.595 222 S N -0.613 115.106 115.700 0.032 0.000 2.429 222 S HA -0.458 4.011 4.470 -0.001 0.000 0.279 222 S C 1.487 176.104 174.600 0.029 0.000 1.375 222 S CA 2.360 60.577 58.200 0.029 0.000 1.469 222 S CB -0.927 62.287 63.200 0.023 0.000 1.926 222 S HN 0.564 nan 8.310 nan 0.000 0.772 223 Q N 0.437 120.255 119.800 0.030 0.000 2.282 223 Q HA 0.266 4.605 4.340 -0.001 0.000 0.206 223 Q C 0.501 176.524 176.000 0.037 0.000 0.878 223 Q CA -0.139 55.682 55.803 0.029 0.000 0.944 223 Q CB 0.392 29.145 28.738 0.025 0.000 1.100 223 Q HN 0.621 nan 8.270 nan 0.000 0.509 224 R N 0.511 121.039 120.500 0.048 0.000 2.410 224 R HA 0.341 4.680 4.340 -0.001 0.000 0.288 224 R C -0.388 175.956 176.300 0.073 0.000 1.051 224 R CA -0.067 56.071 56.100 0.064 0.000 1.021 224 R CB 1.413 31.759 30.300 0.076 0.000 1.032 224 R HN -0.152 nan 8.270 nan 0.000 0.481 225 S N 1.358 117.107 115.700 0.081 0.000 2.745 225 S HA 0.314 4.783 4.470 -0.001 0.000 0.283 225 S C -1.155 173.517 174.600 0.121 0.000 1.170 225 S CA -0.569 57.679 58.200 0.080 0.000 1.119 225 S CB 0.881 64.110 63.200 0.048 0.000 1.035 225 S HN 0.505 nan 8.310 nan 0.000 0.483 226 S N 5.130 120.936 115.700 0.177 0.000 2.478 226 S HA 0.629 5.099 4.470 -0.001 0.000 0.312 226 S C -0.740 173.978 174.600 0.196 0.000 1.094 226 S CA -0.638 57.728 58.200 0.278 0.000 1.081 226 S CB 0.849 64.323 63.200 0.456 0.000 1.007 226 S HN 0.723 nan 8.310 nan 0.000 0.475 227 L N 4.243 125.556 121.223 0.150 0.000 2.346 227 L HA 0.755 5.095 4.340 -0.001 0.000 0.274 227 L C -0.809 176.061 176.870 -0.000 0.000 1.007 227 L CA -0.960 53.861 54.840 -0.032 0.000 0.818 227 L CB 1.226 43.292 42.059 0.011 0.000 1.284 227 L HN 0.702 nan 8.230 nan 0.000 0.424 228 F N -0.572 119.166 119.950 -0.353 0.000 2.588 228 F HA 0.677 5.203 4.527 -0.001 0.000 0.314 228 F C -0.429 175.273 175.800 -0.165 0.000 1.069 228 F CA -1.264 56.532 58.000 -0.340 0.000 0.931 228 F CB 1.404 39.817 39.000 -0.978 0.000 1.260 228 F HN 0.371 nan 8.300 nan 0.000 0.465 229 E N 2.318 122.624 120.200 0.178 0.000 2.223 229 E HA 0.304 4.653 4.350 -0.001 0.000 0.282 229 E C -0.572 176.186 176.600 0.264 0.000 1.046 229 E CA -0.295 56.196 56.400 0.153 0.000 0.857 229 E CB 0.646 30.471 29.700 0.207 0.000 1.055 229 E HN 0.644 nan 8.360 nan 0.000 0.409 230 R N 3.599 124.190 120.500 0.152 0.000 2.585 230 R HA 0.001 4.340 4.340 -0.001 0.000 0.275 230 R C 0.958 177.367 176.300 0.182 0.000 1.018 230 R CA -0.261 55.960 56.100 0.202 0.000 1.072 230 R CB 0.346 30.692 30.300 0.078 0.000 0.953 230 R HN 0.633 nan 8.270 nan 0.000 0.419 231 L N 3.245 124.572 121.223 0.174 0.000 2.072 231 L HA -0.152 4.187 4.340 -0.001 0.000 0.205 231 L C 1.955 178.862 176.870 0.060 0.000 1.079 231 L CA 1.785 56.697 54.840 0.120 0.000 0.752 231 L CB -0.337 41.740 42.059 0.030 0.000 0.906 231 L HN 0.627 nan 8.230 nan 0.000 0.436 232 Q N -0.036 119.783 119.800 0.032 0.000 2.077 232 Q HA -0.180 4.159 4.340 -0.001 0.000 0.206 232 Q C -0.514 175.483 176.000 -0.004 0.000 0.989 232 Q CA 2.561 58.366 55.803 0.003 0.000 0.853 232 Q CB -1.177 27.561 28.738 -0.000 0.000 0.907 232 Q HN 0.482 nan 8.270 nan 0.000 0.418 233 P HA -0.158 nan 4.420 nan 0.000 0.220 233 P C 1.015 178.286 177.300 -0.049 0.000 1.148 233 P CA 1.277 64.361 63.100 -0.027 0.000 0.803 233 P CB -0.090 31.600 31.700 -0.015 0.000 0.782 234 I N -0.644 119.933 120.570 0.012 0.000 2.202 234 I HA -0.196 3.974 4.170 -0.001 0.000 0.242 234 I C 2.670 178.796 176.117 0.016 0.000 1.091 234 I CA 1.124 62.454 61.300 0.050 0.000 1.368 234 I CB -0.756 37.362 38.000 0.198 0.000 1.058 234 I HN -0.164 nan 8.210 nan 0.000 0.410 235 L N 0.599 121.830 121.223 0.012 0.000 2.046 235 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 235 L C 2.809 179.641 176.870 -0.064 0.000 1.077 235 L CA 1.802 56.629 54.840 -0.021 0.000 0.747 235 L CB -0.746 41.296 42.059 -0.028 0.000 0.896 235 L HN 0.367 nan 8.230 nan 0.000 0.432 236 S N -0.991 114.664 115.700 -0.076 0.000 2.414 236 S HA -0.224 4.245 4.470 -0.001 0.000 0.227 236 S C 1.906 176.427 174.600 -0.131 0.000 1.022 236 S CA 0.827 58.976 58.200 -0.085 0.000 0.958 236 S CB -0.311 62.848 63.200 -0.068 0.000 0.797 236 S HN 0.452 nan 8.310 nan 0.000 0.493 237 Q N 0.183 119.850 119.800 -0.221 0.000 2.084 237 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 237 Q C 0.983 176.735 176.000 -0.415 0.000 0.978 237 Q CA 1.592 57.172 55.803 -0.371 0.000 0.844 237 Q CB -0.226 28.161 28.738 -0.584 0.000 0.898 237 Q HN 0.729 nan 8.270 nan 0.000 0.426 238 Y N -0.967 119.293 120.300 -0.068 0.000 2.457 238 Y HA 0.348 4.898 4.550 -0.000 0.000 0.263 238 Y C 1.090 176.862 175.900 -0.213 0.000 1.164 238 Y CA 0.145 58.160 58.100 -0.142 0.000 1.274 238 Y CB 0.697 38.968 38.460 -0.314 0.000 1.097 238 Y HN 0.254 nan 8.280 nan 0.000 0.523 239 G N 1.206 109.966 108.800 -0.066 0.000 2.272 239 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.280 239 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.280 239 G C -0.316 174.503 174.900 -0.136 0.000 1.067 239 G CA 0.017 45.068 45.100 -0.082 0.000 0.902 239 G HN 0.287 nan 8.290 nan 0.000 0.500 240 L N 0.028 121.159 121.223 -0.153 0.000 2.334 240 L HA 0.713 5.053 4.340 -0.001 0.000 0.275 240 L C 0.530 177.336 176.870 -0.106 0.000 1.036 240 L CA -0.818 53.908 54.840 -0.190 0.000 0.807 240 L CB 1.973 43.897 42.059 -0.225 0.000 1.231 240 L HN 0.152 nan 8.230 nan 0.000 0.438 241 S N 2.029 117.677 115.700 -0.088 0.000 2.472 241 S HA 0.501 4.970 4.470 -0.001 0.000 0.303 241 S C -0.595 173.985 174.600 -0.032 0.000 1.099 241 S CA -0.579 57.590 58.200 -0.052 0.000 1.077 241 S CB 1.869 65.044 63.200 -0.040 0.000 1.031 241 S HN 0.344 nan 8.310 nan 0.000 0.487 242 L N 3.820 125.025 121.223 -0.029 0.000 2.416 242 L HA 0.344 4.683 4.340 -0.001 0.000 0.272 242 L C -0.558 176.315 176.870 0.005 0.000 1.161 242 L CA 0.108 54.940 54.840 -0.014 0.000 0.845 242 L CB 0.579 42.597 42.059 -0.068 0.000 1.119 242 L HN 0.457 nan 8.230 nan 0.000 0.464 243 V N 4.744 124.682 119.914 0.040 0.000 2.470 243 V HA 0.375 4.494 4.120 -0.001 0.000 0.276 243 V C 0.534 176.650 176.094 0.038 0.000 1.040 243 V CA 0.111 62.436 62.300 0.042 0.000 1.008 243 V CB 0.540 32.402 31.823 0.066 0.000 0.990 243 V HN 0.995 nan 8.190 nan 0.000 0.477 244 T N 2.186 116.753 114.554 0.021 0.000 2.916 244 T HA 0.913 5.262 4.350 -0.001 0.000 0.292 244 T C -0.083 174.627 174.700 0.018 0.000 1.064 244 T CA -0.264 61.846 62.100 0.017 0.000 1.011 244 T CB 2.253 71.121 68.868 -0.001 0.000 1.152 244 T HN 0.894 nan 8.240 nan 0.000 0.510 245 G N 0.000 108.811 108.800 0.018 0.000 5.446 245 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 245 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 245 G CA 0.000 45.109 45.100 0.014 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925