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 1gbm_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 -0.022 0.000 1.280 15 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 15 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 16 I N 2.147 122.706 120.570 -0.017 0.000 2.301 16 I HA 0.418 4.587 4.170 -0.001 0.000 0.292 16 I C -0.051 176.032 176.117 -0.058 0.000 1.046 16 I CA -0.564 60.704 61.300 -0.054 0.000 1.282 16 I CB 0.539 38.541 38.000 0.005 0.000 1.409 16 I HN 0.168 nan 8.210 nan 0.000 0.484 17 V N 4.948 124.801 119.914 -0.102 0.000 2.656 17 V HA 0.564 4.684 4.120 -0.001 0.000 0.307 17 V C 0.687 176.699 176.094 -0.138 0.000 1.051 17 V CA -0.892 61.359 62.300 -0.082 0.000 0.893 17 V CB 2.170 33.954 31.823 -0.065 0.000 0.999 17 V HN 0.891 nan 8.190 nan 0.000 0.426 18 G N 2.340 111.063 108.800 -0.129 0.000 2.305 18 G HA2 0.496 4.455 3.960 -0.001 0.000 0.243 18 G HA3 0.496 4.455 3.960 -0.001 0.000 0.243 18 G C 0.469 175.263 174.900 -0.177 0.000 1.288 18 G CA 0.966 45.930 45.100 -0.227 0.000 0.901 18 G HN 1.737 nan 8.290 nan 0.000 0.516 32 E N 2.251 122.439 120.200 -0.021 0.000 2.383 32 E HA 0.440 4.790 4.350 -0.001 0.000 0.264 32 E C -1.807 174.842 176.600 0.082 0.000 1.050 32 E CA -0.292 56.102 56.400 -0.010 0.000 0.896 32 E CB 1.005 30.683 29.700 -0.037 0.000 0.982 32 E HN 0.574 nan 8.360 nan 0.000 0.424 33 Y N -0.014 120.252 120.300 -0.058 0.000 2.544 33 Y HA 0.468 5.016 4.550 -0.002 0.000 0.342 33 Y C -1.058 174.842 175.900 0.001 0.000 1.062 33 Y CA -1.128 56.961 58.100 -0.018 0.000 1.023 33 Y CB 0.806 39.276 38.460 0.017 0.000 1.308 33 Y HN 0.395 nan 8.280 nan 0.000 0.457 34 S N 2.240 117.936 115.700 -0.007 0.000 2.651 34 S HA 0.812 5.281 4.470 -0.001 0.000 0.291 34 S C -1.019 173.590 174.600 0.017 0.000 1.141 34 S CA -0.635 57.513 58.200 -0.087 0.000 1.027 34 S CB 1.504 64.686 63.200 -0.029 0.000 1.043 34 S HN 0.572 nan 8.310 nan 0.000 0.530 35 I N 2.697 123.244 120.570 -0.038 0.000 2.382 35 I HA 0.438 4.607 4.170 -0.001 0.000 0.286 35 I C -0.080 176.039 176.117 0.003 0.000 1.002 35 I CA -0.000 61.313 61.300 0.023 0.000 1.135 35 I CB 0.693 38.688 38.000 -0.009 0.000 1.288 35 I HN 0.747 nan 8.210 nan 0.000 0.448 39 A N -0.306 122.499 122.820 -0.024 0.000 1.845 39 A HA 0.505 4.824 4.320 -0.001 0.000 0.188 39 A C 0.678 178.233 177.584 -0.049 0.000 2.173 39 A CA 0.402 52.420 52.037 -0.031 0.000 1.255 39 A CB -0.182 18.804 19.000 -0.025 0.000 0.999 39 A HN 0.037 nan 8.150 nan 0.000 0.634 40 S N 0.022 115.684 115.700 -0.063 0.000 2.600 40 S HA 0.587 5.056 4.470 -0.001 0.000 0.265 40 S C -0.457 174.055 174.600 -0.147 0.000 1.325 40 S CA -0.012 58.134 58.200 -0.091 0.000 1.002 40 S CB 0.470 63.617 63.200 -0.089 0.000 0.921 40 S HN 0.353 nan 8.310 nan 0.000 0.554 41 L N 1.047 122.166 121.223 -0.173 0.000 2.346 41 L HA 0.617 4.956 4.340 -0.001 0.000 0.276 41 L C -0.546 176.132 176.870 -0.321 0.000 1.006 41 L CA -0.591 54.100 54.840 -0.248 0.000 0.817 41 L CB 1.648 43.613 42.059 -0.158 0.000 1.272 41 L HN 0.658 nan 8.230 nan 0.000 0.421 42 c N 0.036 118.302 118.600 -0.556 0.000 3.307 42 c HA 0.732 5.301 4.570 -0.001 0.000 0.350 42 c C 0.629 174.530 174.090 -0.315 0.000 1.549 42 c CA -0.203 55.864 56.329 -0.437 0.000 1.396 42 c CB 2.329 44.561 42.510 -0.464 0.000 1.970 42 c HN 0.960 nan 8.230 nan 0.000 0.441 43 S N -0.720 114.961 115.700 -0.032 0.000 4.225 43 S HA 0.753 5.223 4.470 -0.001 0.000 0.215 43 S C 0.736 175.445 174.600 0.182 0.000 1.051 43 S CA 0.435 58.670 58.200 0.058 0.000 1.729 43 S CB 0.630 63.823 63.200 -0.013 0.000 0.892 43 S HN 1.047 nan 8.310 nan 0.000 0.720 44 G N -0.412 108.284 108.800 -0.173 0.000 2.610 44 G HA2 0.513 4.472 3.960 -0.001 0.000 0.171 44 G HA3 0.513 4.472 3.960 -0.001 0.000 0.171 44 G C -1.031 173.438 174.900 -0.719 0.000 1.281 44 G CA -0.044 44.825 45.100 -0.385 0.000 0.691 44 G HN 0.382 nan 8.290 nan 0.000 0.691 45 F N 0.978 121.000 119.950 0.119 0.000 2.608 45 F HA 0.619 5.146 4.527 -0.001 0.000 0.309 45 F C -0.067 175.815 175.800 0.136 0.000 1.103 45 F CA -0.910 57.147 58.000 0.096 0.000 0.954 45 F CB 2.306 41.362 39.000 0.094 0.000 1.267 45 F HN -0.031 nan 8.300 nan 0.000 0.444 46 S N 1.976 117.851 115.700 0.290 0.000 2.531 46 S HA 0.628 5.097 4.470 -0.001 0.000 0.279 46 S C -0.320 174.395 174.600 0.193 0.000 1.305 46 S CA -0.559 57.773 58.200 0.220 0.000 1.058 46 S CB 0.690 63.977 63.200 0.144 0.000 0.899 46 S HN 0.548 nan 8.310 nan 0.000 0.493 47 V N -0.063 119.948 119.914 0.162 0.000 3.160 47 V HA 0.839 4.958 4.120 -0.001 0.000 0.310 47 V C 0.832 176.946 176.094 0.034 0.000 1.181 47 V CA -0.779 61.566 62.300 0.076 0.000 1.047 47 V CB 0.968 32.814 31.823 0.039 0.000 1.068 47 V HN 0.747 nan 8.190 nan 0.000 0.441 48 A N 0.123 122.954 122.820 0.017 0.000 2.298 48 A HA 0.028 4.347 4.320 -0.001 0.000 0.215 48 A C 1.063 178.671 177.584 0.041 0.000 1.193 48 A CA 1.777 53.829 52.037 0.025 0.000 0.697 48 A CB -1.249 17.766 19.000 0.024 0.000 0.774 48 A HN 1.021 nan 8.150 nan 0.000 0.492 49 T N 1.150 115.738 114.554 0.057 0.000 2.806 49 T HA 0.385 4.735 4.350 -0.001 0.000 0.290 49 T C -0.005 174.761 174.700 0.110 0.000 0.966 49 T CA -0.336 61.825 62.100 0.101 0.000 1.060 49 T CB 1.133 70.107 68.868 0.176 0.000 0.927 49 T HN 0.369 nan 8.240 nan 0.000 0.485 50 K N 1.531 122.004 120.400 0.122 0.000 2.118 50 K HA 0.689 5.008 4.320 -0.001 0.000 0.267 50 K C 0.402 177.128 176.600 0.209 0.000 0.991 50 K CA -0.712 55.652 56.287 0.129 0.000 0.916 50 K CB 1.451 34.009 32.500 0.097 0.000 1.041 50 K HN 0.770 nan 8.250 nan 0.000 0.455 51 G N 1.280 110.216 108.800 0.226 0.000 2.600 51 G HA2 0.637 4.596 3.960 -0.001 0.000 0.293 51 G HA3 0.637 4.596 3.960 -0.001 0.000 0.293 51 G C -1.837 173.234 174.900 0.284 0.000 1.408 51 G CA -0.863 44.404 45.100 0.279 0.000 0.782 51 G HN 0.488 nan 8.290 nan 0.000 0.482 52 F N -0.556 119.491 119.950 0.161 0.000 2.601 52 F HA 0.767 5.293 4.527 -0.002 0.000 0.309 52 F C -0.217 175.672 175.800 0.150 0.000 1.089 52 F CA -1.657 56.407 58.000 0.108 0.000 0.940 52 F CB 1.318 40.314 39.000 -0.007 0.000 1.273 52 F HN 0.598 nan 8.300 nan 0.000 0.450 53 V N -0.043 120.133 119.914 0.436 0.000 2.785 53 V HA 0.891 5.011 4.120 -0.001 0.000 0.300 53 V C -0.175 176.163 176.094 0.407 0.000 1.062 53 V CA 0.235 62.755 62.300 0.368 0.000 1.029 53 V CB 0.936 32.976 31.823 0.362 0.000 1.024 53 V HN 1.242 nan 8.190 nan 0.000 0.477 54 T N 1.341 116.082 114.554 0.312 0.000 2.637 54 T HA 0.707 5.057 4.350 -0.001 0.000 0.303 54 T C -0.578 174.245 174.700 0.205 0.000 1.288 54 T CA 0.022 62.295 62.100 0.288 0.000 1.040 54 T CB 1.369 70.475 68.868 0.395 0.000 1.644 54 T HN 1.590 nan 8.240 nan 0.000 0.480 55 A N 0.051 122.942 122.820 0.119 0.000 2.327 55 A HA 0.619 4.938 4.320 -0.001 0.000 0.283 55 A C 1.473 179.035 177.584 -0.037 0.000 1.127 55 A CA 0.319 52.371 52.037 0.026 0.000 0.810 55 A CB 0.231 19.123 19.000 -0.180 0.000 1.066 55 A HN 1.054 nan 8.150 nan 0.000 0.492 56 G N 0.525 109.366 108.800 0.068 0.000 2.408 56 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 56 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 56 G C 1.235 176.099 174.900 -0.060 0.000 1.150 56 G CA 1.177 46.339 45.100 0.105 0.000 0.776 56 G HN 1.040 nan 8.290 nan 0.000 0.542 57 H N -0.588 118.241 119.070 -0.403 0.000 2.545 57 H HA 0.003 4.559 4.556 -0.001 0.000 0.282 57 H C 1.993 177.097 175.328 -0.373 0.000 1.020 57 H CA 1.040 56.569 56.048 -0.865 0.000 1.243 57 H CB -0.802 28.013 29.762 -1.578 0.000 1.377 57 H HN 0.297 nan 8.280 nan 0.000 0.581 58 c N 1.303 119.628 118.600 -0.459 0.000 2.446 58 c HA 0.098 4.667 4.570 -0.001 0.000 0.279 58 c C 1.351 175.384 174.090 -0.095 0.000 1.366 58 c CA -0.177 55.996 56.329 -0.261 0.000 1.763 58 c CB -0.338 42.075 42.510 -0.162 0.000 1.929 58 c HN 0.250 nan 8.230 nan 0.000 0.509 59 V N 1.999 121.888 119.914 -0.043 0.000 2.546 59 V HA 0.232 4.351 4.120 -0.001 0.000 0.284 59 V C 0.411 176.457 176.094 -0.080 0.000 1.050 59 V CA 0.284 62.533 62.300 -0.086 0.000 0.981 59 V CB 0.617 32.401 31.823 -0.065 0.000 0.990 59 V HN 0.686 nan 8.190 nan 0.000 0.474 60 N N 1.096 119.726 118.700 -0.117 0.000 2.936 60 N HA -0.182 4.557 4.740 -0.001 0.000 0.236 60 N C 0.450 175.913 175.510 -0.079 0.000 0.930 60 N CA 0.627 53.615 53.050 -0.103 0.000 0.966 60 N CB -0.679 37.764 38.487 -0.073 0.000 1.090 60 N HN 0.966 nan 8.380 nan 0.000 0.592 61 A N 0.431 123.210 122.820 -0.068 0.000 2.483 61 A HA 0.416 4.735 4.320 -0.001 0.000 0.238 61 A C 0.959 178.517 177.584 -0.044 0.000 1.070 61 A CA 0.588 52.600 52.037 -0.042 0.000 0.770 61 A CB 0.339 19.325 19.000 -0.023 0.000 1.008 61 A HN 0.213 nan 8.150 nan 0.000 0.497 65 R N 0.804 121.414 120.500 0.184 0.000 2.686 65 R HA 0.772 5.111 4.340 -0.001 0.000 0.286 65 R C -1.308 175.076 176.300 0.140 0.000 0.969 65 R CA -0.602 55.569 56.100 0.117 0.000 0.898 65 R CB 2.216 32.558 30.300 0.071 0.000 1.183 65 R HN 0.635 nan 8.270 nan 0.000 0.456 66 I N 2.321 122.948 120.570 0.096 0.000 2.439 66 I HA 0.396 4.565 4.170 -0.001 0.000 0.285 66 I C 0.479 176.619 176.117 0.039 0.000 1.021 66 I CA -0.217 61.127 61.300 0.074 0.000 1.091 66 I CB 1.933 39.966 38.000 0.055 0.000 1.242 66 I HN 0.884 nan 8.210 nan 0.000 0.439 82 A N 0.629 123.464 122.820 0.024 0.000 2.318 82 A HA 0.754 5.073 4.320 -0.001 0.000 0.324 82 A C 0.166 177.769 177.584 0.031 0.000 1.170 82 A CA -0.456 51.595 52.037 0.022 0.000 0.810 82 A CB 1.619 20.631 19.000 0.019 0.000 1.198 82 A HN 0.658 nan 8.150 nan 0.000 0.484 83 V N 3.349 123.277 119.914 0.024 0.000 2.557 83 V HA 0.068 4.187 4.120 -0.001 0.000 0.301 83 V C 1.441 177.550 176.094 0.025 0.000 1.026 83 V CA 1.139 63.453 62.300 0.024 0.000 1.137 83 V CB 0.697 32.526 31.823 0.010 0.000 0.917 83 V HN 1.073 nan 8.190 nan 0.000 0.484 84 V N 1.743 121.677 119.914 0.035 0.000 3.572 84 V HA 0.806 4.926 4.120 -0.001 0.000 0.260 84 V C 0.685 176.783 176.094 0.006 0.000 1.324 84 V CA 0.842 63.165 62.300 0.038 0.000 1.068 84 V CB 0.175 32.046 31.823 0.080 0.000 0.837 84 V HN 1.137 nan 8.190 nan 0.000 0.450 88 A N 0.936 123.321 122.820 -0.724 0.000 2.004 88 A HA 0.928 5.248 4.320 -0.001 0.000 0.175 88 A C 0.503 177.757 177.584 -0.550 0.000 1.902 88 A CA 1.120 52.690 52.037 -0.779 0.000 1.457 88 A CB 0.156 18.263 19.000 -1.489 0.000 1.593 88 A HN 1.990 nan 8.150 nan 0.000 0.363 89 A N -0.236 122.248 122.820 -0.561 0.000 2.605 89 A HA 0.772 5.091 4.320 -0.001 0.000 0.294 89 A C -1.102 176.374 177.584 -0.180 0.000 1.062 89 A CA -0.112 51.749 52.037 -0.294 0.000 0.682 89 A CB 1.044 19.836 19.000 -0.345 0.000 1.278 89 A HN 1.417 nan 8.150 nan 0.000 0.410 90 R N -0.623 119.902 120.500 0.042 0.000 2.690 90 R HA 0.832 5.171 4.340 -0.001 0.000 0.269 90 R C -1.631 174.812 176.300 0.239 0.000 1.037 90 R CA -0.586 55.609 56.100 0.157 0.000 0.877 90 R CB 0.785 31.144 30.300 0.098 0.000 1.255 90 R HN 0.909 nan 8.270 nan 0.000 0.467 101 N N 0.320 119.048 118.700 0.045 0.000 3.002 101 N HA 0.574 5.313 4.740 -0.001 0.000 0.331 101 N C -1.892 173.769 175.510 0.252 0.000 1.384 101 N CA -0.306 52.813 53.050 0.115 0.000 0.780 101 N CB 2.132 40.687 38.487 0.113 0.000 1.492 101 N HN 0.173 nan 8.380 nan 0.000 0.608 102 D N 0.399 120.984 120.400 0.309 0.000 2.472 102 D HA 0.216 4.855 4.640 -0.001 0.000 0.248 102 D C -1.164 175.327 176.300 0.319 0.000 1.271 102 D CA -0.322 53.943 54.000 0.441 0.000 0.888 102 D CB 0.415 41.533 40.800 0.531 0.000 1.337 102 D HN 0.530 nan 8.370 nan 0.000 0.526 103 R N 0.675 121.355 120.500 0.300 0.000 2.707 103 R HA 0.958 5.297 4.340 -0.001 0.000 0.272 103 R C -1.573 174.906 176.300 0.299 0.000 1.011 103 R CA -1.194 55.083 56.100 0.296 0.000 0.893 103 R CB 1.679 32.171 30.300 0.320 0.000 1.233 103 R HN 0.096 nan 8.270 nan 0.000 0.464 104 A N 1.816 124.797 122.820 0.269 0.000 2.608 104 A HA 0.670 4.989 4.320 -0.001 0.000 0.292 104 A C -2.145 175.528 177.584 0.148 0.000 1.066 104 A CA -0.810 51.316 52.037 0.148 0.000 0.676 104 A CB 1.651 20.680 19.000 0.049 0.000 1.277 104 A HN 0.828 nan 8.150 nan 0.000 0.413 105 W N 0.937 122.082 121.300 -0.257 0.000 3.032 105 W HA 0.705 5.365 4.660 -0.000 0.000 0.335 105 W C -2.325 173.954 176.519 -0.400 0.000 1.154 105 W CA -1.050 56.120 57.345 -0.291 0.000 1.204 105 W CB 0.954 30.261 29.460 -0.255 0.000 1.416 105 W HN 0.553 nan 8.180 nan 0.000 0.521 106 V N 3.611 123.164 119.914 -0.602 0.000 2.417 106 V HA 0.282 4.402 4.120 -0.001 0.000 0.291 106 V C 0.347 176.023 176.094 -0.697 0.000 1.024 106 V CA -0.586 61.207 62.300 -0.846 0.000 0.861 106 V CB 1.377 32.425 31.823 -1.292 0.000 0.985 106 V HN 0.542 nan 8.190 nan 0.000 0.436 107 S N 6.147 121.395 115.700 -0.755 0.000 2.525 107 S HA 0.783 5.252 4.470 -0.001 0.000 0.278 107 S C -0.594 173.872 174.600 -0.224 0.000 1.234 107 S CA -0.702 57.245 58.200 -0.421 0.000 1.058 107 S CB 1.073 63.986 63.200 -0.477 0.000 0.983 107 S HN 0.470 nan 8.310 nan 0.000 0.495 108 L N 2.486 123.668 121.223 -0.069 0.000 2.344 108 L HA 0.527 4.867 4.340 -0.001 0.000 0.272 108 L C 1.108 177.976 176.870 -0.002 0.000 1.035 108 L CA -0.920 53.905 54.840 -0.024 0.000 0.807 108 L CB 1.590 43.679 42.059 0.050 0.000 1.237 108 L HN 0.893 nan 8.230 nan 0.000 0.442 109 T N -2.482 112.071 114.554 -0.001 0.000 2.813 109 T HA 0.047 4.396 4.350 -0.001 0.000 0.297 109 T C 1.107 175.820 174.700 0.021 0.000 1.036 109 T CA -0.167 61.936 62.100 0.005 0.000 1.044 109 T CB 0.948 69.818 68.868 0.002 0.000 0.993 109 T HN 0.713 nan 8.240 nan 0.000 0.535 110 S N 0.008 115.720 115.700 0.020 0.000 2.561 110 S HA 0.150 4.619 4.470 -0.001 0.000 0.225 110 S C 1.999 176.613 174.600 0.024 0.000 0.977 110 S CA 0.035 58.251 58.200 0.025 0.000 0.926 110 S CB -0.618 62.594 63.200 0.021 0.000 0.769 110 S HN 0.975 nan 8.310 nan 0.000 0.533 111 A N 0.632 123.465 122.820 0.020 0.000 2.167 111 A HA 0.157 4.477 4.320 -0.001 0.000 0.214 111 A C 1.101 178.699 177.584 0.024 0.000 1.151 111 A CA 0.187 52.235 52.037 0.019 0.000 0.735 111 A CB -0.155 18.854 19.000 0.015 0.000 0.802 111 A HN 0.447 nan 8.150 nan 0.000 0.467 112 Q N 0.422 120.241 119.800 0.032 0.000 2.354 112 Q HA 0.323 4.662 4.340 -0.001 0.000 0.244 112 Q C -0.718 175.305 176.000 0.039 0.000 0.969 112 Q CA 0.406 56.233 55.803 0.039 0.000 0.885 112 Q CB 0.498 29.271 28.738 0.059 0.000 1.241 112 Q HN 0.193 nan 8.270 nan 0.000 0.461 113 T N 2.768 117.343 114.554 0.034 0.000 2.788 113 T HA 0.482 4.831 4.350 -0.001 0.000 0.296 113 T C 0.579 175.301 174.700 0.036 0.000 1.009 113 T CA -0.506 61.612 62.100 0.030 0.000 0.949 113 T CB 0.401 69.281 68.868 0.019 0.000 0.946 113 T HN 0.259 nan 8.240 nan 0.000 0.453 120 T N 1.198 115.768 114.554 0.027 0.000 2.794 120 T HA 0.526 4.875 4.350 -0.001 0.000 0.280 120 T C -0.529 174.204 174.700 0.055 0.000 0.987 120 T CA -0.401 61.721 62.100 0.036 0.000 0.993 120 T CB 1.887 70.767 68.868 0.020 0.000 0.939 120 T HN 0.192 nan 8.240 nan 0.000 0.449 121 V N 5.033 124.988 119.914 0.068 0.000 2.427 121 V HA 0.228 4.347 4.120 -0.001 0.000 0.268 121 V C 1.292 177.397 176.094 0.019 0.000 1.046 121 V CA -0.221 62.115 62.300 0.059 0.000 0.970 121 V CB 0.689 32.567 31.823 0.092 0.000 1.001 121 V HN 0.774 nan 8.190 nan 0.000 0.476 122 R N 2.972 123.474 120.500 0.004 0.000 2.225 122 R HA 0.396 4.735 4.340 -0.001 0.000 0.194 122 R C 0.770 177.056 176.300 -0.023 0.000 0.957 122 R CA 0.786 56.883 56.100 -0.005 0.000 1.042 122 R CB 1.188 31.490 30.300 0.003 0.000 1.004 122 R HN 0.861 nan 8.270 nan 0.000 0.509 123 G N -0.599 108.173 108.800 -0.046 0.000 2.335 123 G HA2 0.037 3.996 3.960 -0.001 0.000 0.291 123 G HA3 0.037 3.996 3.960 -0.001 0.000 0.291 123 G C -1.161 173.681 174.900 -0.097 0.000 1.261 123 G CA -0.046 45.017 45.100 -0.062 0.000 0.871 123 G HN 0.001 nan 8.290 nan 0.000 0.491 124 S N -0.377 115.271 115.700 -0.086 0.000 2.740 124 S HA 0.486 4.956 4.470 -0.001 0.000 0.244 124 S C 0.471 175.044 174.600 -0.044 0.000 1.101 124 S CA 0.327 58.469 58.200 -0.097 0.000 1.123 124 S CB 0.327 63.453 63.200 -0.124 0.000 1.012 124 S HN 0.750 nan 8.310 nan 0.000 0.491 130 A N 2.311 125.182 122.820 0.085 0.000 2.302 130 A HA 0.860 5.180 4.320 -0.001 0.000 0.285 130 A C 0.080 177.713 177.584 0.081 0.000 1.105 130 A CA 0.288 52.374 52.037 0.082 0.000 0.816 130 A CB 1.079 20.141 19.000 0.104 0.000 1.067 130 A HN 0.638 nan 8.150 nan 0.000 0.489 131 A N 0.678 123.534 122.820 0.061 0.000 2.240 131 A HA 0.595 4.915 4.320 -0.001 0.000 0.292 131 A C 0.195 177.809 177.584 0.052 0.000 1.121 131 A CA -0.428 51.636 52.037 0.046 0.000 0.851 131 A CB -0.005 19.015 19.000 0.032 0.000 1.167 131 A HN 1.054 nan 8.150 nan 0.000 0.503 132 V N 0.307 120.241 119.914 0.033 0.000 2.655 132 V HA 0.440 4.560 4.120 -0.001 0.000 0.300 132 V C 1.534 177.651 176.094 0.040 0.000 1.044 132 V CA 1.810 64.130 62.300 0.033 0.000 1.095 132 V CB 0.323 32.153 31.823 0.012 0.000 0.952 132 V HN 1.893 nan 8.190 nan 0.000 0.485 133 G N 3.486 112.316 108.800 0.050 0.000 2.232 133 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.226 133 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.226 133 G C 0.462 175.398 174.900 0.060 0.000 0.996 133 G CA 0.173 45.302 45.100 0.049 0.000 0.626 133 G HN 1.461 nan 8.290 nan 0.000 0.509 134 A N 0.534 123.397 122.820 0.072 0.000 2.386 134 A HA 0.821 5.141 4.320 -0.001 0.000 0.248 134 A C 0.895 178.536 177.584 0.094 0.000 1.082 134 A CA 1.085 53.169 52.037 0.078 0.000 0.789 134 A CB 0.499 19.550 19.000 0.085 0.000 1.025 134 A HN 2.090 nan 8.150 nan 0.000 0.490 135 A N 0.677 123.545 122.820 0.080 0.000 2.354 135 A HA 0.587 4.906 4.320 -0.001 0.000 0.269 135 A C -0.119 177.519 177.584 0.090 0.000 1.109 135 A CA -0.176 51.907 52.037 0.076 0.000 0.800 135 A CB 0.539 19.571 19.000 0.053 0.000 1.045 135 A HN 2.013 nan 8.150 nan 0.000 0.489 136 V N 1.848 121.816 119.914 0.090 0.000 3.120 136 V HA 0.575 4.695 4.120 -0.001 0.000 0.303 136 V C -0.757 175.299 176.094 -0.063 0.000 1.238 136 V CA -0.511 61.840 62.300 0.084 0.000 1.008 136 V CB 1.795 33.763 31.823 0.241 0.000 1.064 136 V HN 1.201 nan 8.190 nan 0.000 0.434 137 c N 3.996 122.475 118.600 -0.200 0.000 2.771 137 c HA 0.980 5.549 4.570 -0.001 0.000 0.333 137 c C -0.298 173.355 174.090 -0.729 0.000 1.267 137 c CA -0.798 55.205 56.329 -0.543 0.000 1.721 137 c CB 1.884 43.945 42.510 -0.748 0.000 2.222 137 c HN 1.093 nan 8.230 nan 0.000 0.485 138 R N 0.131 120.032 120.500 -0.999 0.000 2.740 138 R HA 0.804 5.143 4.340 -0.001 0.000 0.273 138 R C -1.264 174.652 176.300 -0.640 0.000 0.998 138 R CA -0.258 55.241 56.100 -1.002 0.000 0.900 138 R CB 1.528 30.755 30.300 -1.789 0.000 1.223 138 R HN 0.576 nan 8.270 nan 0.000 0.466 139 S N 0.073 115.559 115.700 -0.357 0.000 2.557 139 S HA 0.859 5.328 4.470 -0.001 0.000 0.291 139 S C -0.930 173.597 174.600 -0.122 0.000 1.116 139 S CA -0.132 57.992 58.200 -0.126 0.000 0.992 139 S CB 1.574 64.793 63.200 0.031 0.000 1.028 139 S HN 0.973 nan 8.310 nan 0.000 0.484 140 G N 2.576 111.328 108.800 -0.081 0.000 2.660 140 G HA2 0.439 4.398 3.960 -0.001 0.000 0.290 140 G HA3 0.439 4.398 3.960 -0.001 0.000 0.290 140 G C -0.140 174.732 174.900 -0.045 0.000 1.432 140 G CA -0.835 44.228 45.100 -0.061 0.000 0.807 140 G HN 0.683 nan 8.290 nan 0.000 0.485 141 R N -1.052 119.422 120.500 -0.043 0.000 2.280 141 R HA 0.173 4.512 4.340 -0.001 0.000 0.207 141 R C 1.431 177.710 176.300 -0.035 0.000 1.043 141 R CA 1.988 58.063 56.100 -0.040 0.000 1.006 141 R CB -0.666 29.605 30.300 -0.048 0.000 0.885 141 R HN 0.352 nan 8.270 nan 0.000 0.467 142 T N -0.384 114.150 114.554 -0.032 0.000 2.980 142 T HA 0.065 4.414 4.350 -0.001 0.000 0.239 142 T C 0.778 175.464 174.700 -0.022 0.000 1.011 142 T CA 1.118 63.203 62.100 -0.025 0.000 1.171 142 T CB -0.020 68.836 68.868 -0.020 0.000 0.873 142 T HN 0.560 nan 8.240 nan 0.000 0.431 157 Y N 2.461 122.699 120.300 -0.103 0.000 2.369 157 Y HA 0.691 5.240 4.550 -0.001 0.000 0.337 157 Y C -0.367 175.456 175.900 -0.128 0.000 0.961 157 Y CA -0.502 57.522 58.100 -0.128 0.000 1.186 157 Y CB 1.104 39.504 38.460 -0.100 0.000 1.139 157 Y HN 0.278 nan 8.280 nan 0.000 0.494 158 Q N 4.979 124.509 119.800 -0.451 0.000 2.394 158 Q HA 0.555 4.894 4.340 -0.001 0.000 0.273 158 Q C -1.138 174.566 176.000 -0.493 0.000 1.089 158 Q CA -0.571 55.026 55.803 -0.343 0.000 0.812 158 Q CB 2.344 30.933 28.738 -0.249 0.000 1.353 158 Q HN 0.727 nan 8.270 nan 0.000 0.438 159 c N -0.122 118.298 118.600 -0.301 0.000 2.848 159 c HA 1.038 5.608 4.570 -0.001 0.000 0.317 159 c C 0.743 174.766 174.090 -0.112 0.000 1.260 159 c CA -0.205 55.979 56.329 -0.242 0.000 1.656 159 c CB 1.796 44.217 42.510 -0.148 0.000 2.174 159 c HN 1.040 nan 8.230 nan 0.000 0.479 160 G N 0.521 109.295 108.800 -0.043 0.000 2.393 160 G HA2 0.689 4.649 3.960 -0.001 0.000 0.264 160 G HA3 0.689 4.649 3.960 -0.001 0.000 0.264 160 G C -0.933 174.018 174.900 0.084 0.000 1.221 160 G CA 0.451 45.570 45.100 0.032 0.000 0.912 160 G HN 1.050 nan 8.290 nan 0.000 0.483 161 T N -1.953 112.676 114.554 0.126 0.000 2.865 161 T HA 0.727 5.076 4.350 -0.001 0.000 0.294 161 T C -0.523 174.291 174.700 0.190 0.000 1.119 161 T CA -0.670 61.514 62.100 0.140 0.000 1.007 161 T CB 1.724 70.646 68.868 0.092 0.000 1.225 161 T HN 0.592 nan 8.240 nan 0.000 0.515 162 I N 2.408 123.087 120.570 0.181 0.000 2.416 162 I HA 0.251 4.420 4.170 -0.001 0.000 0.288 162 I C 1.609 177.778 176.117 0.087 0.000 1.051 162 I CA -0.370 61.029 61.300 0.164 0.000 1.375 162 I CB 1.645 39.745 38.000 0.167 0.000 1.407 162 I HN 1.052 nan 8.210 nan 0.000 0.516 163 T N 1.813 116.400 114.554 0.055 0.000 2.990 163 T HA 0.574 4.923 4.350 -0.001 0.000 0.249 163 T C 0.340 175.036 174.700 -0.007 0.000 1.039 163 T CA 0.032 62.148 62.100 0.027 0.000 1.036 163 T CB 0.559 69.448 68.868 0.035 0.000 0.994 163 T HN 0.665 nan 8.240 nan 0.000 0.489 164 A N 0.306 123.102 122.820 -0.041 0.000 2.599 164 A HA 0.686 5.005 4.320 -0.001 0.000 0.294 164 A C -1.617 175.894 177.584 -0.122 0.000 1.055 164 A CA -1.094 50.904 52.037 -0.066 0.000 0.683 164 A CB 1.293 20.255 19.000 -0.062 0.000 1.278 164 A HN 0.193 nan 8.150 nan 0.000 0.412 165 K N 0.556 120.887 120.400 -0.115 0.000 2.350 165 K HA 0.558 4.877 4.320 -0.001 0.000 0.241 165 K C 0.067 176.591 176.600 -0.126 0.000 0.994 165 K CA -0.827 55.370 56.287 -0.150 0.000 0.839 165 K CB 1.613 34.045 32.500 -0.113 0.000 1.244 165 K HN 0.898 nan 8.250 nan 0.000 0.443 166 N N 0.645 119.261 118.700 -0.140 0.000 2.740 166 N HA -0.167 4.573 4.740 -0.001 0.000 0.248 166 N C -1.155 174.290 175.510 -0.109 0.000 1.062 166 N CA -0.176 52.808 53.050 -0.112 0.000 0.704 166 N CB -0.436 38.002 38.487 -0.081 0.000 0.968 166 N HN 0.169 nan 8.380 nan 0.000 0.547 167 V N 1.250 121.084 119.914 -0.134 0.000 2.607 167 V HA 0.243 4.363 4.120 -0.001 0.000 0.289 167 V C 0.919 176.936 176.094 -0.129 0.000 1.053 167 V CA 0.086 62.312 62.300 -0.124 0.000 0.996 167 V CB 1.697 33.438 31.823 -0.137 0.000 0.995 167 V HN 0.171 nan 8.190 nan 0.000 0.476 168 T N 4.280 118.760 114.554 -0.123 0.000 2.799 168 T HA 0.631 4.981 4.350 -0.001 0.000 0.286 168 T C 0.040 174.623 174.700 -0.195 0.000 0.973 168 T CA -0.204 61.808 62.100 -0.147 0.000 1.035 168 T CB 1.341 70.138 68.868 -0.120 0.000 0.932 168 T HN 0.917 nan 8.240 nan 0.000 0.469 169 A N 3.697 126.330 122.820 -0.311 0.000 2.304 169 A HA 0.606 4.925 4.320 -0.001 0.000 0.323 169 A C 0.051 177.332 177.584 -0.505 0.000 1.195 169 A CA -0.870 50.883 52.037 -0.472 0.000 0.826 169 A CB 0.430 18.905 19.000 -0.875 0.000 1.184 169 A HN 0.716 nan 8.150 nan 0.000 0.496 170 N N 2.326 120.840 118.700 -0.310 0.000 2.801 170 N HA 0.287 5.027 4.740 -0.001 0.000 0.235 170 N C -1.117 174.360 175.510 -0.055 0.000 1.069 170 N CA 0.183 53.129 53.050 -0.174 0.000 0.946 170 N CB 0.283 38.718 38.487 -0.087 0.000 1.212 170 N HN 0.574 nan 8.380 nan 0.000 0.509 174 E N 0.353 120.630 120.200 0.129 0.000 2.274 174 E HA 0.403 4.752 4.350 -0.001 0.000 0.194 174 E C 0.990 177.573 176.600 -0.028 0.000 0.996 174 E CA 1.272 57.712 56.400 0.066 0.000 0.840 174 E CB 0.204 29.965 29.700 0.103 0.000 0.772 174 E HN 1.224 nan 8.360 nan 0.000 0.491 175 G N -0.828 107.955 108.800 -0.027 0.000 2.353 175 G HA2 0.365 4.324 3.960 -0.001 0.000 0.308 175 G HA3 0.365 4.324 3.960 -0.001 0.000 0.308 175 G C -1.260 173.580 174.900 -0.100 0.000 1.418 175 G CA -0.693 44.358 45.100 -0.082 0.000 0.966 175 G HN 0.249 nan 8.290 nan 0.000 0.638 176 A N -0.796 121.953 122.820 -0.119 0.000 2.371 176 A HA 0.702 5.021 4.320 -0.001 0.000 0.257 176 A C 0.175 177.656 177.584 -0.172 0.000 1.089 176 A CA -0.130 51.814 52.037 -0.155 0.000 0.794 176 A CB 1.015 19.942 19.000 -0.122 0.000 1.029 176 A HN 1.719 nan 8.150 nan 0.000 0.488 177 V N 4.062 123.850 119.914 -0.210 0.000 2.407 177 V HA 0.368 4.487 4.120 -0.001 0.000 0.291 177 V C 0.209 176.226 176.094 -0.129 0.000 1.018 177 V CA -0.558 61.668 62.300 -0.123 0.000 0.842 177 V CB 1.253 33.065 31.823 -0.019 0.000 0.996 177 V HN 0.995 nan 8.190 nan 0.000 0.426 178 R N 2.593 123.042 120.500 -0.085 0.000 2.674 178 R HA 0.633 4.973 4.340 -0.001 0.000 0.266 178 R C 1.065 177.323 176.300 -0.070 0.000 1.016 178 R CA -0.051 55.999 56.100 -0.084 0.000 1.062 178 R CB 1.298 31.556 30.300 -0.069 0.000 1.142 178 R HN 1.022 nan 8.270 nan 0.000 0.517 179 G N 0.888 109.638 108.800 -0.083 0.000 2.147 179 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 179 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 179 G C 0.008 174.836 174.900 -0.121 0.000 1.005 179 G CA -0.065 44.983 45.100 -0.086 0.000 0.713 179 G HN 0.334 nan 8.290 nan 0.000 0.515 180 L N 0.480 121.612 121.223 -0.150 0.000 2.418 180 L HA 0.536 4.875 4.340 -0.001 0.000 0.265 180 L C 0.866 177.518 176.870 -0.362 0.000 1.143 180 L CA -0.377 54.326 54.840 -0.227 0.000 0.809 180 L CB 1.151 43.106 42.059 -0.174 0.000 1.124 180 L HN 0.121 nan 8.230 nan 0.000 0.456 181 T N 1.518 115.665 114.554 -0.677 0.000 2.867 181 T HA 0.262 4.612 4.350 -0.001 0.000 0.282 181 T C -0.452 173.755 174.700 -0.822 0.000 1.000 181 T CA -0.447 61.152 62.100 -0.834 0.000 1.042 181 T CB 1.568 69.636 68.868 -1.334 0.000 0.973 181 T HN 0.485 nan 8.240 nan 0.000 0.465 182 Q N 1.335 120.866 119.800 -0.447 0.000 2.322 182 Q HA 0.624 4.963 4.340 -0.001 0.000 0.265 182 Q C -0.493 175.456 176.000 -0.084 0.000 0.985 182 Q CA -0.724 54.941 55.803 -0.230 0.000 0.849 182 Q CB 1.181 29.848 28.738 -0.119 0.000 1.274 182 Q HN 0.873 nan 8.270 nan 0.000 0.449 183 G N 1.865 110.699 108.800 0.056 0.000 2.600 183 G HA2 0.315 4.274 3.960 -0.001 0.000 0.303 183 G HA3 0.315 4.274 3.960 -0.001 0.000 0.303 183 G C -0.358 174.723 174.900 0.301 0.000 1.253 183 G CA -0.810 44.468 45.100 0.296 0.000 0.974 183 G HN 0.807 nan 8.290 nan 0.000 0.483 184 N N -0.964 117.894 118.700 0.263 0.000 2.282 184 N HA 0.379 5.118 4.740 -0.001 0.000 0.240 184 N C 0.620 176.217 175.510 0.145 0.000 1.182 184 N CA 0.118 53.278 53.050 0.182 0.000 0.874 184 N CB 0.667 39.220 38.487 0.110 0.000 1.126 184 N HN 0.609 nan 8.380 nan 0.000 0.516 190 A N 0.368 123.208 122.820 0.032 0.000 2.564 190 A HA 1.046 5.366 4.320 -0.001 0.000 0.291 190 A C -0.411 177.197 177.584 0.040 0.000 1.102 190 A CA 0.137 52.192 52.037 0.030 0.000 0.660 190 A CB 0.938 19.995 19.000 0.096 0.000 1.283 190 A HN 2.934 nan 8.150 nan 0.000 0.430 191 G N -0.505 108.315 108.800 0.032 0.000 2.695 191 G HA2 0.587 4.546 3.960 -0.001 0.000 0.290 191 G HA3 0.587 4.546 3.960 -0.001 0.000 0.290 191 G C -1.125 173.789 174.900 0.023 0.000 1.410 191 G CA -0.973 44.141 45.100 0.024 0.000 0.844 191 G HN 0.765 nan 8.290 nan 0.000 0.478 192 R N -0.354 120.153 120.500 0.012 0.000 2.502 192 R HA 0.372 4.711 4.340 -0.001 0.000 0.292 192 R C 1.330 177.626 176.300 -0.007 0.000 0.998 192 R CA 1.722 57.823 56.100 0.003 0.000 1.056 192 R CB 0.477 30.771 30.300 -0.009 0.000 0.939 192 R HN 1.391 nan 8.270 nan 0.000 0.411 193 G N 2.464 111.258 108.800 -0.009 0.000 2.278 193 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.210 193 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.210 193 G C 0.524 175.407 174.900 -0.028 0.000 1.000 193 G CA 0.010 45.089 45.100 -0.036 0.000 0.635 193 G HN 0.605 nan 8.290 nan 0.000 0.495 194 D N 1.412 121.815 120.400 0.005 0.000 2.347 194 D HA 0.171 4.810 4.640 -0.001 0.000 0.215 194 D C 1.457 177.792 176.300 0.059 0.000 0.976 194 D CA 0.860 54.871 54.000 0.018 0.000 0.884 194 D CB -0.012 40.805 40.800 0.027 0.000 0.915 194 D HN 0.395 nan 8.370 nan 0.000 0.526 195 S N -0.630 115.117 115.700 0.079 0.000 2.561 195 S HA 0.263 4.733 4.470 -0.001 0.000 0.294 195 S C 1.617 176.249 174.600 0.053 0.000 1.294 195 S CA 0.768 59.033 58.200 0.108 0.000 1.055 195 S CB 0.914 64.173 63.200 0.099 0.000 0.819 195 S HN 0.468 nan 8.310 nan 0.000 0.503 196 G N 2.007 110.867 108.800 0.101 0.000 2.253 196 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.251 196 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.251 196 G C 0.458 175.424 174.900 0.111 0.000 0.998 196 G CA -0.003 45.174 45.100 0.128 0.000 0.621 196 G HN 1.165 nan 8.290 nan 0.000 0.524 197 G N 0.377 109.224 108.800 0.077 0.000 2.636 197 G HA2 0.508 4.467 3.960 -0.001 0.000 0.246 197 G HA3 0.508 4.467 3.960 -0.001 0.000 0.246 197 G C 0.505 175.390 174.900 -0.026 0.000 1.216 197 G CA 0.813 45.899 45.100 -0.024 0.000 0.854 197 G HN 1.096 nan 8.290 nan 0.000 0.572 198 S N -0.567 114.988 115.700 -0.243 0.000 2.564 198 S HA 0.243 4.713 4.470 -0.001 0.000 0.278 198 S C -1.087 173.483 174.600 -0.050 0.000 1.333 198 S CA 0.045 58.026 58.200 -0.366 0.000 1.048 198 S CB 0.757 63.603 63.200 -0.589 0.000 0.900 198 S HN 0.480 nan 8.310 nan 0.000 0.505 199 W N 2.008 123.265 121.300 -0.071 0.000 2.600 199 W HA 0.760 5.420 4.660 -0.001 0.000 0.325 199 W C 0.089 176.592 176.519 -0.026 0.000 1.034 199 W CA -0.459 56.758 57.345 -0.214 0.000 1.226 199 W CB 0.882 29.921 29.460 -0.701 0.000 1.379 199 W HN 0.597 nan 8.180 nan 0.000 0.466 200 I N 1.097 121.748 120.570 0.136 0.000 3.747 200 I HA 0.262 4.431 4.170 -0.001 0.000 0.292 200 I C 0.897 177.068 176.117 0.091 0.000 1.173 200 I CA -0.456 60.941 61.300 0.162 0.000 1.233 200 I CB 1.056 39.209 38.000 0.255 0.000 1.254 200 I HN 0.247 nan 8.210 nan 0.000 0.419 201 S N 0.868 116.620 115.700 0.087 0.000 2.502 201 S HA 0.488 4.957 4.470 -0.001 0.000 0.215 201 S C 0.671 175.310 174.600 0.065 0.000 1.009 201 S CA 0.153 58.410 58.200 0.094 0.000 0.908 201 S CB 0.125 63.378 63.200 0.087 0.000 0.801 201 S HN 0.660 nan 8.310 nan 0.000 0.505 208 Q N 1.304 121.120 119.800 0.026 0.000 2.360 208 Q HA 0.611 4.950 4.340 -0.001 0.000 0.254 208 Q C 0.276 176.268 176.000 -0.012 0.000 0.975 208 Q CA -0.292 55.507 55.803 -0.006 0.000 0.912 208 Q CB 1.716 30.458 28.738 0.007 0.000 1.212 208 Q HN 0.403 nan 8.270 nan 0.000 0.452 209 A N 3.443 126.193 122.820 -0.117 0.000 2.491 209 A HA 0.074 4.393 4.320 -0.001 0.000 0.261 209 A C 0.833 178.330 177.584 -0.146 0.000 1.101 209 A CA 0.026 51.901 52.037 -0.270 0.000 0.772 209 A CB 0.301 18.774 19.000 -0.878 0.000 1.043 209 A HN 0.586 nan 8.150 nan 0.000 0.501 210 Q N 1.747 121.550 119.800 0.004 0.000 2.387 210 Q HA 0.299 4.638 4.340 -0.001 0.000 0.212 210 Q C 0.952 177.008 176.000 0.094 0.000 0.925 210 Q CA 1.243 57.065 55.803 0.030 0.000 0.901 210 Q CB 0.561 29.245 28.738 -0.090 0.000 1.020 210 Q HN 1.095 nan 8.270 nan 0.000 0.545 211 G N -0.093 108.795 108.800 0.146 0.000 2.321 211 G HA2 0.385 4.344 3.960 -0.001 0.000 0.296 211 G HA3 0.385 4.344 3.960 -0.001 0.000 0.296 211 G C -1.659 173.464 174.900 0.371 0.000 1.287 211 G CA -0.192 45.081 45.100 0.288 0.000 0.846 211 G HN 0.132 nan 8.290 nan 0.000 0.508 212 V N -2.669 117.452 119.914 0.345 0.000 2.604 212 V HA 0.826 4.945 4.120 -0.001 0.000 0.305 212 V C 0.324 176.616 176.094 0.331 0.000 1.043 212 V CA -0.971 61.527 62.300 0.331 0.000 0.888 212 V CB 1.564 33.557 31.823 0.283 0.000 0.995 212 V HN 1.137 nan 8.190 nan 0.000 0.429 213 M N 3.893 123.746 119.600 0.422 0.000 2.290 213 M HA 0.201 4.681 4.480 -0.001 0.000 0.356 213 M C 1.073 177.578 176.300 0.340 0.000 1.448 213 M CA 1.372 56.949 55.300 0.462 0.000 0.993 213 M CB 0.889 33.756 32.600 0.445 0.000 1.934 213 M HN 1.113 nan 8.290 nan 0.000 0.461 214 S N 2.646 118.548 115.700 0.337 0.000 2.694 214 S HA 0.694 5.163 4.470 -0.001 0.000 0.225 214 S C 0.478 175.275 174.600 0.329 0.000 1.012 214 S CA 0.392 58.818 58.200 0.376 0.000 0.896 214 S CB 0.026 63.447 63.200 0.368 0.000 0.838 214 S HN 0.965 nan 8.310 nan 0.000 0.604 215 G N -1.356 107.629 108.800 0.309 0.000 2.494 215 G HA2 0.564 4.523 3.960 -0.001 0.000 0.308 215 G HA3 0.564 4.523 3.960 -0.001 0.000 0.308 215 G C -0.365 174.684 174.900 0.249 0.000 1.263 215 G CA 0.017 45.258 45.100 0.235 0.000 0.840 215 G HN 1.198 nan 8.290 nan 0.000 0.479 216 G N -0.849 108.083 108.800 0.220 0.000 2.323 216 G HA2 0.487 4.446 3.960 -0.001 0.000 0.291 216 G HA3 0.487 4.446 3.960 -0.001 0.000 0.291 216 G C -1.556 173.423 174.900 0.132 0.000 1.278 216 G CA -0.020 45.181 45.100 0.170 0.000 0.860 216 G HN 1.453 nan 8.290 nan 0.000 0.504 217 N N 0.568 119.328 118.700 0.101 0.000 2.719 217 N HA 0.346 5.085 4.740 -0.001 0.000 0.243 217 N C 0.072 175.619 175.510 0.062 0.000 1.104 217 N CA -0.329 52.767 53.050 0.076 0.000 0.981 217 N CB 1.420 39.943 38.487 0.060 0.000 1.290 217 N HN 0.594 nan 8.380 nan 0.000 0.513 218 V N 2.551 122.499 119.914 0.056 0.000 3.185 218 V HA 0.026 4.145 4.120 -0.001 0.000 0.305 218 V C 1.260 177.373 176.094 0.032 0.000 1.090 218 V CA -0.197 62.127 62.300 0.041 0.000 1.107 218 V CB 0.008 31.850 31.823 0.032 0.000 1.061 218 V HN 0.929 nan 8.190 nan 0.000 0.480 219 N N 2.765 121.475 118.700 0.015 0.000 2.294 219 N HA -0.150 4.590 4.740 -0.001 0.000 0.218 219 N C 0.932 176.459 175.510 0.028 0.000 1.183 219 N CA 1.625 54.688 53.050 0.022 0.000 0.830 219 N CB -0.808 37.687 38.487 0.014 0.000 0.841 219 N HN 0.935 nan 8.380 nan 0.000 0.340 220 c N -4.682 113.931 118.600 0.020 0.000 5.833 220 c HA -0.030 4.539 4.570 -0.001 0.000 0.243 220 c C 1.276 175.373 174.090 0.012 0.000 1.619 220 c CA 0.395 56.731 56.329 0.012 0.000 1.419 220 c CB -2.239 40.273 42.510 0.003 0.000 2.470 220 c HN 1.029 nan 8.230 nan 0.000 0.584 221 G N 0.537 109.345 108.800 0.013 0.000 3.882 221 G HA2 0.462 4.421 3.960 -0.001 0.000 0.283 221 G HA3 0.462 4.421 3.960 -0.001 0.000 0.283 221 G C 0.831 175.740 174.900 0.014 0.000 1.283 221 G CA 1.244 46.352 45.100 0.012 0.000 1.402 221 G HN 1.659 nan 8.290 nan 0.000 0.618 222 S N -0.454 115.265 115.700 0.032 0.000 2.429 222 S HA -0.447 4.022 4.470 -0.001 0.000 0.279 222 S C 1.435 176.052 174.600 0.029 0.000 1.375 222 S CA 2.292 60.509 58.200 0.029 0.000 1.469 222 S CB -0.898 62.315 63.200 0.023 0.000 1.926 222 S HN 0.569 nan 8.310 nan 0.000 0.772 223 Q N 0.309 120.128 119.800 0.030 0.000 2.247 223 Q HA 0.275 4.615 4.340 -0.001 0.000 0.211 223 Q C 0.403 176.426 176.000 0.038 0.000 0.861 223 Q CA -0.218 55.603 55.803 0.030 0.000 0.949 223 Q CB 0.508 29.261 28.738 0.025 0.000 1.115 223 Q HN 0.604 nan 8.270 nan 0.000 0.507 224 R N 0.322 120.851 120.500 0.049 0.000 2.410 224 R HA 0.376 4.715 4.340 -0.001 0.000 0.288 224 R C -0.420 175.924 176.300 0.074 0.000 1.051 224 R CA -0.082 56.057 56.100 0.064 0.000 1.021 224 R CB 1.480 31.827 30.300 0.078 0.000 1.032 224 R HN -0.164 nan 8.270 nan 0.000 0.481 225 S N 1.074 116.823 115.700 0.081 0.000 2.774 225 S HA 0.296 4.765 4.470 -0.001 0.000 0.297 225 S C -1.173 173.499 174.600 0.121 0.000 1.143 225 S CA -0.545 57.703 58.200 0.080 0.000 1.090 225 S CB 0.875 64.105 63.200 0.050 0.000 1.019 225 S HN 0.512 nan 8.310 nan 0.000 0.482 226 S N 5.211 121.016 115.700 0.175 0.000 2.530 226 S HA 0.568 5.037 4.470 -0.001 0.000 0.322 226 S C -0.689 174.016 174.600 0.176 0.000 1.085 226 S CA -0.605 57.759 58.200 0.273 0.000 1.096 226 S CB 0.661 64.140 63.200 0.465 0.000 0.988 226 S HN 0.701 nan 8.310 nan 0.000 0.466 227 L N 4.717 126.013 121.223 0.122 0.000 2.317 227 L HA 0.720 5.060 4.340 -0.001 0.000 0.281 227 L C -0.698 176.162 176.870 -0.016 0.000 1.024 227 L CA -0.892 53.923 54.840 -0.042 0.000 0.810 227 L CB 0.911 42.977 42.059 0.010 0.000 1.240 227 L HN 0.661 nan 8.230 nan 0.000 0.427 228 F N -0.269 119.473 119.950 -0.348 0.000 2.576 228 F HA 0.677 5.204 4.527 -0.001 0.000 0.313 228 F C -0.353 175.341 175.800 -0.176 0.000 1.078 228 F CA -1.319 56.462 58.000 -0.365 0.000 0.921 228 F CB 1.349 39.730 39.000 -1.032 0.000 1.232 228 F HN 0.359 nan 8.300 nan 0.000 0.459 229 E N 2.464 122.781 120.200 0.196 0.000 2.229 229 E HA 0.298 4.648 4.350 -0.001 0.000 0.283 229 E C -0.583 176.176 176.600 0.264 0.000 1.030 229 E CA -0.310 56.190 56.400 0.167 0.000 0.836 229 E CB 0.664 30.490 29.700 0.209 0.000 1.068 229 E HN 0.651 nan 8.360 nan 0.000 0.401 230 R N 3.784 124.382 120.500 0.164 0.000 2.522 230 R HA 0.009 4.348 4.340 -0.001 0.000 0.284 230 R C 0.957 177.363 176.300 0.176 0.000 1.032 230 R CA -0.281 55.938 56.100 0.198 0.000 1.049 230 R CB 0.386 30.734 30.300 0.081 0.000 0.956 230 R HN 0.632 nan 8.270 nan 0.000 0.422 231 L N 3.623 124.950 121.223 0.173 0.000 2.056 231 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 231 L C 1.891 178.797 176.870 0.060 0.000 1.078 231 L CA 1.816 56.729 54.840 0.122 0.000 0.749 231 L CB -0.309 41.774 42.059 0.040 0.000 0.901 231 L HN 0.632 nan 8.230 nan 0.000 0.433 232 Q N 0.033 119.853 119.800 0.034 0.000 2.077 232 Q HA -0.174 4.166 4.340 -0.001 0.000 0.206 232 Q C -0.482 175.515 176.000 -0.006 0.000 0.989 232 Q CA 2.448 58.253 55.803 0.004 0.000 0.853 232 Q CB -1.253 27.485 28.738 -0.000 0.000 0.907 232 Q HN 0.492 nan 8.270 nan 0.000 0.418 233 P HA -0.158 nan 4.420 nan 0.000 0.220 233 P C 1.063 178.329 177.300 -0.057 0.000 1.148 233 P CA 1.268 64.349 63.100 -0.031 0.000 0.803 233 P CB -0.092 31.596 31.700 -0.020 0.000 0.782 234 I N -0.655 119.916 120.570 0.002 0.000 2.252 234 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 234 I C 2.715 178.834 176.117 0.002 0.000 1.102 234 I CA 1.133 62.452 61.300 0.031 0.000 1.385 234 I CB -0.749 37.363 38.000 0.187 0.000 1.064 234 I HN -0.149 nan 8.210 nan 0.000 0.414 235 L N 0.603 121.828 121.223 0.004 0.000 2.017 235 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 235 L C 2.878 179.710 176.870 -0.062 0.000 1.073 235 L CA 1.885 56.710 54.840 -0.025 0.000 0.745 235 L CB -0.717 41.323 42.059 -0.031 0.000 0.894 235 L HN 0.373 nan 8.230 nan 0.000 0.432 236 S N -1.040 114.616 115.700 -0.073 0.000 2.387 236 S HA -0.248 4.221 4.470 -0.001 0.000 0.226 236 S C 1.916 176.442 174.600 -0.124 0.000 1.026 236 S CA 0.912 59.063 58.200 -0.082 0.000 0.972 236 S CB -0.399 62.761 63.200 -0.066 0.000 0.814 236 S HN 0.416 nan 8.310 nan 0.000 0.477 237 Q N -0.083 119.588 119.800 -0.214 0.000 2.096 237 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 237 Q C 0.917 176.689 176.000 -0.381 0.000 0.982 237 Q CA 1.633 57.218 55.803 -0.364 0.000 0.850 237 Q CB -0.157 28.213 28.738 -0.613 0.000 0.901 237 Q HN 0.765 nan 8.270 nan 0.000 0.422 238 Y N -1.319 118.949 120.300 -0.053 0.000 2.458 238 Y HA 0.331 4.881 4.550 -0.000 0.000 0.256 238 Y C 1.027 176.809 175.900 -0.197 0.000 1.159 238 Y CA 0.152 58.182 58.100 -0.116 0.000 1.261 238 Y CB 0.758 39.078 38.460 -0.234 0.000 1.119 238 Y HN 0.216 nan 8.280 nan 0.000 0.524 239 G N 1.240 110.010 108.800 -0.050 0.000 2.272 239 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.280 239 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.280 239 G C -0.325 174.496 174.900 -0.132 0.000 1.067 239 G CA 0.034 45.089 45.100 -0.075 0.000 0.902 239 G HN 0.283 nan 8.290 nan 0.000 0.500 240 L N -0.144 120.991 121.223 -0.148 0.000 2.344 240 L HA 0.751 5.090 4.340 -0.001 0.000 0.272 240 L C 0.473 177.277 176.870 -0.110 0.000 1.035 240 L CA -0.875 53.850 54.840 -0.193 0.000 0.807 240 L CB 2.072 43.993 42.059 -0.229 0.000 1.237 240 L HN 0.153 nan 8.230 nan 0.000 0.442 241 S N 1.863 117.507 115.700 -0.094 0.000 2.502 241 S HA 0.479 4.948 4.470 -0.001 0.000 0.304 241 S C -0.641 173.936 174.600 -0.039 0.000 1.097 241 S CA -0.554 57.611 58.200 -0.058 0.000 1.045 241 S CB 1.823 64.995 63.200 -0.046 0.000 1.019 241 S HN 0.312 nan 8.310 nan 0.000 0.481 242 L N 3.854 125.055 121.223 -0.037 0.000 2.416 242 L HA 0.313 4.652 4.340 -0.001 0.000 0.272 242 L C -0.478 176.390 176.870 -0.004 0.000 1.161 242 L CA 0.226 55.052 54.840 -0.024 0.000 0.845 242 L CB 0.585 42.598 42.059 -0.078 0.000 1.119 242 L HN 0.461 nan 8.230 nan 0.000 0.464 243 V N 4.586 124.518 119.914 0.029 0.000 2.455 243 V HA 0.390 4.510 4.120 -0.001 0.000 0.273 243 V C 0.531 176.642 176.094 0.028 0.000 1.045 243 V CA 0.051 62.371 62.300 0.034 0.000 0.976 243 V CB 0.672 32.530 31.823 0.058 0.000 0.993 243 V HN 0.998 nan 8.190 nan 0.000 0.475 244 T N 2.148 116.711 114.554 0.015 0.000 2.907 244 T HA 0.934 5.283 4.350 -0.001 0.000 0.290 244 T C -0.112 174.596 174.700 0.014 0.000 1.066 244 T CA -0.239 61.867 62.100 0.011 0.000 1.012 244 T CB 2.282 71.147 68.868 -0.005 0.000 1.184 244 T HN 0.954 nan 8.240 nan 0.000 0.522 245 G N 0.000 108.808 108.800 0.014 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 45.107 45.100 0.012 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925