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 169l_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAAAAWAA ATPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.561 176.300 -1.231 0.000 1.140 1 M CA 0.000 54.579 55.300 -1.202 0.000 0.988 1 M CB 0.000 31.510 32.600 -1.817 0.000 1.302 2 N N 3.300 121.375 118.700 -1.043 0.000 2.516 2 N HA 0.308 5.048 4.740 -0.000 0.000 0.268 2 N C 0.331 175.636 175.510 -0.340 0.000 1.096 2 N CA -0.723 52.071 53.050 -0.426 0.000 0.954 2 N CB 0.872 39.280 38.487 -0.133 0.000 1.676 2 N HN 0.799 nan 8.380 nan 0.000 0.490 3 I N 0.824 121.386 120.570 -0.013 0.000 2.308 3 I HA -0.403 3.767 4.170 -0.000 0.000 0.248 3 I C 1.520 177.727 176.117 0.150 0.000 1.002 3 I CA 2.132 63.526 61.300 0.156 0.000 1.307 3 I CB -0.086 38.081 38.000 0.278 0.000 0.997 3 I HN 0.625 nan 8.210 nan 0.000 0.431 4 F N 1.141 121.100 119.950 0.015 0.000 2.293 4 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 4 F C 2.309 177.788 175.800 -0.535 0.000 1.089 4 F CA 1.295 59.019 58.000 -0.460 0.000 1.377 4 F CB -0.209 38.692 39.000 -0.165 0.000 1.051 4 F HN 0.031 nan 8.300 nan 0.000 0.511 5 E N 0.239 120.157 120.200 -0.469 0.000 2.216 5 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 5 E C 2.241 178.508 176.600 -0.555 0.000 0.988 5 E CA 0.886 56.968 56.400 -0.531 0.000 0.834 5 E CB -0.394 29.091 29.700 -0.359 0.000 0.772 5 E HN 0.523 nan 8.360 nan 0.000 0.479 6 M N -0.008 119.217 119.600 -0.626 0.000 2.254 6 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 6 M C 1.491 177.488 176.300 -0.504 0.000 1.066 6 M CA 1.106 55.966 55.300 -0.733 0.000 1.123 6 M CB 0.160 32.357 32.600 -0.672 0.000 1.388 6 M HN 0.043 nan 8.290 nan 0.000 0.425 7 L N -0.542 120.368 121.223 -0.522 0.000 2.298 7 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 7 L C 2.559 179.149 176.870 -0.467 0.000 1.084 7 L CA 0.524 55.085 54.840 -0.464 0.000 0.816 7 L CB -0.665 41.067 42.059 -0.545 0.000 0.967 7 L HN 0.272 nan 8.230 nan 0.000 0.460 8 R N 0.689 120.786 120.500 -0.671 0.000 2.117 8 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 8 R C 2.110 178.223 176.300 -0.312 0.000 1.143 8 R CA 1.760 57.511 56.100 -0.582 0.000 0.968 8 R CB -0.288 29.566 30.300 -0.744 0.000 0.863 8 R HN 0.357 nan 8.270 nan 0.000 0.444 9 I N 0.485 120.910 120.570 -0.241 0.000 2.400 9 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 9 I C 1.445 177.550 176.117 -0.021 0.000 1.109 9 I CA 1.061 62.310 61.300 -0.085 0.000 1.425 9 I CB -0.105 37.913 38.000 0.030 0.000 1.094 9 I HN 0.132 nan 8.210 nan 0.000 0.425 10 D N 0.339 120.735 120.400 -0.007 0.000 2.123 10 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 10 D C 2.130 178.446 176.300 0.027 0.000 0.976 10 D CA 1.093 55.125 54.000 0.053 0.000 0.831 10 D CB 0.048 40.909 40.800 0.101 0.000 0.974 10 D HN 0.258 nan 8.370 nan 0.000 0.469 11 E N -0.170 120.017 120.200 -0.021 0.000 2.052 11 E HA 0.334 4.684 4.350 -0.000 0.000 0.192 11 E C 1.179 177.761 176.600 -0.030 0.000 0.958 11 E CA 0.844 57.251 56.400 0.012 0.000 0.835 11 E CB 0.230 29.960 29.700 0.050 0.000 0.811 11 E HN 0.207 nan 8.360 nan 0.000 0.462 12 G N 0.759 109.501 108.800 -0.097 0.000 2.392 12 G HA2 0.086 4.046 3.960 -0.000 0.000 0.677 12 G HA3 0.086 4.046 3.960 -0.000 0.000 0.677 12 G C -1.875 172.946 174.900 -0.133 0.000 1.334 12 G CA -0.402 44.625 45.100 -0.120 0.000 0.961 12 G HN 0.141 nan 8.290 nan 0.000 0.616 13 L N 0.611 121.754 121.223 -0.134 0.000 2.372 13 L HA 0.866 5.206 4.340 -0.000 0.000 0.274 13 L C 0.006 176.843 176.870 -0.055 0.000 0.988 13 L CA -0.836 53.952 54.840 -0.088 0.000 0.833 13 L CB 1.311 43.301 42.059 -0.114 0.000 1.236 13 L HN 0.652 nan 8.230 nan 0.000 0.410 14 R N 6.097 126.587 120.500 -0.017 0.000 2.393 14 R HA 0.453 4.793 4.340 -0.000 0.000 0.310 14 R C 0.042 176.419 176.300 0.128 0.000 0.968 14 R CA -0.663 55.423 56.100 -0.023 0.000 0.867 14 R CB 1.727 31.842 30.300 -0.309 0.000 1.124 14 R HN 0.794 nan 8.270 nan 0.000 0.450 15 L N 0.516 121.800 121.223 0.101 0.000 2.515 15 L HA 0.267 4.607 4.340 -0.000 0.000 0.223 15 L C 0.705 177.655 176.870 0.134 0.000 1.079 15 L CA 0.406 55.317 54.840 0.118 0.000 0.857 15 L CB -0.084 42.021 42.059 0.077 0.000 1.050 15 L HN 0.394 nan 8.230 nan 0.000 0.476 16 K N 1.619 122.103 120.400 0.140 0.000 2.183 16 K HA 0.389 4.709 4.320 -0.000 0.000 0.274 16 K C 0.106 176.851 176.600 0.242 0.000 1.009 16 K CA -0.578 55.796 56.287 0.146 0.000 0.888 16 K CB 1.452 34.016 32.500 0.107 0.000 1.078 16 K HN -0.065 nan 8.250 nan 0.000 0.459 17 I N 4.750 125.438 120.570 0.197 0.000 3.087 17 I HA -0.229 3.941 4.170 -0.000 0.000 0.318 17 I C 0.066 176.384 176.117 0.336 0.000 1.209 17 I CA 0.897 62.324 61.300 0.212 0.000 1.460 17 I CB -0.553 37.513 38.000 0.110 0.000 1.306 17 I HN 0.637 nan 8.210 nan 0.000 0.560 18 Y N 3.766 124.192 120.300 0.209 0.000 2.670 18 Y HA 0.632 5.182 4.550 -0.000 0.000 0.334 18 Y C -1.310 174.660 175.900 0.117 0.000 1.185 18 Y CA -1.630 56.565 58.100 0.158 0.000 1.053 18 Y CB 0.986 39.501 38.460 0.093 0.000 1.298 18 Y HN 0.311 nan 8.280 nan 0.000 0.459 19 K N 1.784 122.230 120.400 0.077 0.000 2.138 19 K HA 0.316 4.636 4.320 -0.000 0.000 0.263 19 K C -1.008 175.593 176.600 0.001 0.000 0.965 19 K CA -0.733 55.472 56.287 -0.137 0.000 0.868 19 K CB 1.345 33.734 32.500 -0.185 0.000 1.083 19 K HN 0.846 nan 8.250 nan 0.000 0.443 20 D N -0.366 119.988 120.400 -0.077 0.000 2.475 20 D HA 0.001 4.641 4.640 -0.000 0.000 0.286 20 D C 1.062 177.369 176.300 0.011 0.000 1.205 20 D CA -0.348 53.682 54.000 0.050 0.000 1.092 20 D CB -0.217 40.625 40.800 0.070 0.000 1.147 20 D HN 0.488 nan 8.370 nan 0.000 0.575 21 T N -3.315 111.259 114.554 0.033 0.000 2.962 21 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 21 T C 0.834 175.493 174.700 -0.068 0.000 1.088 21 T CA 0.771 62.872 62.100 0.002 0.000 1.127 21 T CB -0.275 68.615 68.868 0.035 0.000 0.883 21 T HN 0.452 nan 8.240 nan 0.000 0.493 22 E N 0.631 120.756 120.200 -0.125 0.000 2.815 22 E HA 0.362 4.712 4.350 -0.000 0.000 0.211 22 E C 1.330 177.548 176.600 -0.636 0.000 1.004 22 E CA 0.024 56.238 56.400 -0.309 0.000 1.173 22 E CB 0.276 29.834 29.700 -0.237 0.000 1.163 22 E HN 0.573 nan 8.360 nan 0.000 0.449 23 G N 1.207 109.768 108.800 -0.398 0.000 2.530 23 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.247 23 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.247 23 G C 0.334 174.970 174.900 -0.440 0.000 1.067 23 G CA 0.678 45.533 45.100 -0.409 0.000 0.650 23 G HN 0.365 nan 8.290 nan 0.000 0.531 24 Y N 0.686 120.840 120.300 -0.244 0.000 2.993 24 Y HA 0.255 4.805 4.550 0.000 0.000 0.340 24 Y C 1.136 176.803 175.900 -0.389 0.000 1.273 24 Y CA -0.533 57.406 58.100 -0.268 0.000 1.545 24 Y CB -0.278 38.093 38.460 -0.149 0.000 1.275 24 Y HN 0.269 nan 8.280 nan 0.000 0.617 25 Y N 1.407 121.748 120.300 0.068 0.000 2.465 25 Y HA 0.285 4.835 4.550 -0.000 0.000 0.331 25 Y C 0.680 176.465 175.900 -0.190 0.000 1.102 25 Y CA 0.065 58.118 58.100 -0.079 0.000 1.358 25 Y CB 0.533 38.964 38.460 -0.047 0.000 1.213 25 Y HN 0.486 nan 8.280 nan 0.000 0.525 26 T N 4.510 118.903 114.554 -0.268 0.000 2.883 26 T HA 0.704 5.054 4.350 -0.000 0.000 0.301 26 T C -1.144 173.269 174.700 -0.478 0.000 1.158 26 T CA -0.739 61.098 62.100 -0.438 0.000 1.007 26 T CB 2.035 70.533 68.868 -0.618 0.000 1.186 26 T HN 0.506 nan 8.240 nan 0.000 0.499 27 I N -0.283 120.266 120.570 -0.034 0.000 3.093 27 I HA 0.540 4.710 4.170 -0.000 0.000 0.308 27 I C 0.780 177.117 176.117 0.367 0.000 1.303 27 I CA 0.154 61.615 61.300 0.268 0.000 0.975 27 I CB 1.795 39.921 38.000 0.211 0.000 1.286 27 I HN 0.911 nan 8.210 nan 0.000 0.459 28 G N 4.796 113.806 108.800 0.350 0.000 2.574 28 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.301 28 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.301 28 G C -0.087 174.976 174.900 0.271 0.000 1.166 28 G CA 0.574 45.843 45.100 0.282 0.000 0.971 28 G HN 0.645 nan 8.290 nan 0.000 0.542 29 I N 2.341 123.086 120.570 0.291 0.000 2.779 29 I HA 0.543 4.713 4.170 -0.000 0.000 0.294 29 I C 1.139 177.501 176.117 0.409 0.000 1.241 29 I CA 0.679 62.131 61.300 0.255 0.000 1.069 29 I CB 0.681 38.721 38.000 0.067 0.000 1.772 29 I HN 1.862 nan 8.210 nan 0.000 0.582 30 G N 2.002 111.029 108.800 0.378 0.000 2.246 30 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.273 30 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.273 30 G C 0.034 175.087 174.900 0.254 0.000 1.055 30 G CA -0.162 45.124 45.100 0.311 0.000 0.851 30 G HN 0.682 nan 8.290 nan 0.000 0.500 31 H N -0.040 119.129 119.070 0.164 0.000 3.067 31 H HA 0.496 5.052 4.556 -0.000 0.000 0.265 31 H C 1.048 176.395 175.328 0.032 0.000 1.234 31 H CA -0.479 55.633 56.048 0.107 0.000 1.452 31 H CB 0.154 29.994 29.762 0.130 0.000 1.527 31 H HN 0.544 nan 8.280 nan 0.000 0.486 32 L N 5.187 126.227 121.223 -0.305 0.000 2.514 32 L HA -0.021 4.319 4.340 -0.000 0.000 0.280 32 L C 0.051 176.681 176.870 -0.401 0.000 1.223 32 L CA 0.109 54.777 54.840 -0.287 0.000 0.864 32 L CB 0.435 42.335 42.059 -0.265 0.000 1.118 32 L HN 0.773 nan 8.230 nan 0.000 0.494 33 L N 3.048 124.154 121.223 -0.196 0.000 2.445 33 L HA 0.248 4.588 4.340 -0.000 0.000 0.207 33 L C 0.658 177.470 176.870 -0.096 0.000 1.053 33 L CA 0.647 55.409 54.840 -0.131 0.000 0.841 33 L CB 0.592 42.640 42.059 -0.019 0.000 1.074 33 L HN 0.829 nan 8.230 nan 0.000 0.479 34 T N -1.154 113.368 114.554 -0.053 0.000 2.907 34 T HA 0.175 4.525 4.350 -0.000 0.000 0.344 34 T C -1.013 173.668 174.700 -0.031 0.000 1.675 34 T CA -0.648 61.425 62.100 -0.045 0.000 1.076 34 T CB 1.279 70.148 68.868 0.002 0.000 1.483 34 T HN 0.154 nan 8.240 nan 0.000 0.487 35 K N 1.699 122.045 120.400 -0.090 0.000 2.437 35 K HA 0.324 4.644 4.320 -0.000 0.000 0.205 35 K C 0.093 176.781 176.600 0.147 0.000 1.026 35 K CA -0.476 55.781 56.287 -0.050 0.000 1.153 35 K CB 0.323 32.637 32.500 -0.310 0.000 0.863 35 K HN 0.443 nan 8.250 nan 0.000 0.502 36 S N 1.835 117.614 115.700 0.132 0.000 2.462 36 S HA 0.287 4.757 4.470 -0.000 0.000 0.294 36 S C -2.380 172.340 174.600 0.200 0.000 1.144 36 S CA -1.579 56.699 58.200 0.130 0.000 1.088 36 S CB 1.151 64.395 63.200 0.074 0.000 1.009 36 S HN -0.031 nan 8.310 nan 0.000 0.484 37 P HA 0.156 nan 4.420 nan 0.000 0.246 37 P C -0.528 176.892 177.300 0.201 0.000 1.675 37 P CA 0.141 63.359 63.100 0.197 0.000 0.908 37 P CB -0.583 31.177 31.700 0.100 0.000 1.890 38 S N 0.952 116.772 115.700 0.200 0.000 2.707 38 S HA 0.265 4.735 4.470 -0.000 0.000 0.312 38 S C 0.672 175.218 174.600 -0.091 0.000 1.116 38 S CA -0.754 57.486 58.200 0.066 0.000 1.078 38 S CB 0.673 63.886 63.200 0.022 0.000 0.997 38 S HN 0.031 nan 8.310 nan 0.000 0.477 39 L N 5.541 126.672 121.223 -0.153 0.000 2.141 39 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 39 L C 1.999 178.685 176.870 -0.307 0.000 1.094 39 L CA 2.075 56.632 54.840 -0.470 0.000 0.763 39 L CB -1.016 40.863 42.059 -0.300 0.000 0.908 39 L HN 0.912 nan 8.230 nan 0.000 0.437 40 N N -0.180 118.430 118.700 -0.150 0.000 2.166 40 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 40 N C 1.720 177.171 175.510 -0.098 0.000 1.019 40 N CA 1.348 54.339 53.050 -0.098 0.000 0.856 40 N CB 0.090 38.546 38.487 -0.051 0.000 0.993 40 N HN 0.566 nan 8.380 nan 0.000 0.426 41 A N 1.145 123.905 122.820 -0.100 0.000 1.841 41 A HA 0.092 4.411 4.320 -0.000 0.000 0.214 41 A C 2.472 179.999 177.584 -0.096 0.000 1.195 41 A CA 1.660 53.654 52.037 -0.072 0.000 0.611 41 A CB -1.158 17.823 19.000 -0.032 0.000 0.835 41 A HN 0.435 nan 8.150 nan 0.000 0.443 42 A N -0.228 122.489 122.820 -0.172 0.000 1.903 42 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 42 A C 2.116 179.623 177.584 -0.129 0.000 1.191 42 A CA 2.294 54.227 52.037 -0.174 0.000 0.638 42 A CB -0.605 18.175 19.000 -0.366 0.000 0.823 42 A HN 0.548 nan 8.150 nan 0.000 0.451 43 K N -0.215 120.089 120.400 -0.160 0.000 2.044 43 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 43 K C 2.556 179.126 176.600 -0.050 0.000 1.049 43 K CA 1.975 58.204 56.287 -0.097 0.000 0.927 43 K CB -0.222 32.216 32.500 -0.102 0.000 0.713 43 K HN 0.700 nan 8.250 nan 0.000 0.443 44 S N 0.564 116.235 115.700 -0.048 0.000 2.368 44 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 44 S C 1.848 176.439 174.600 -0.016 0.000 1.029 44 S CA 0.959 59.142 58.200 -0.027 0.000 0.988 44 S CB -0.193 62.991 63.200 -0.027 0.000 0.838 44 S HN 0.174 nan 8.310 nan 0.000 0.462 45 E N 1.133 121.321 120.200 -0.021 0.000 2.118 45 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 45 E C 1.945 178.554 176.600 0.015 0.000 0.992 45 E CA 1.017 57.413 56.400 -0.008 0.000 0.804 45 E CB -0.627 29.060 29.700 -0.021 0.000 0.741 45 E HN 0.600 nan 8.360 nan 0.000 0.458 46 L N 1.197 122.427 121.223 0.011 0.000 2.023 46 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 46 L C 1.526 178.415 176.870 0.031 0.000 1.073 46 L CA 1.812 56.676 54.840 0.039 0.000 0.745 46 L CB -0.405 41.676 42.059 0.037 0.000 0.900 46 L HN -0.101 nan 8.230 nan 0.000 0.435 47 D N -0.085 120.323 120.400 0.013 0.000 2.190 47 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 47 D C 2.106 178.413 176.300 0.011 0.000 0.992 47 D CA 1.202 55.208 54.000 0.010 0.000 0.854 47 D CB -0.094 40.707 40.800 0.001 0.000 0.936 47 D HN 0.408 nan 8.370 nan 0.000 0.462 48 K N 0.305 120.712 120.400 0.012 0.000 2.031 48 K HA 0.024 4.343 4.320 -0.000 0.000 0.205 48 K C 2.136 178.749 176.600 0.021 0.000 1.049 48 K CA 0.946 57.240 56.287 0.013 0.000 0.939 48 K CB -0.089 32.417 32.500 0.010 0.000 0.717 48 K HN 0.034 nan 8.250 nan 0.000 0.438 49 A N 1.540 124.382 122.820 0.037 0.000 1.933 49 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 49 A C 2.012 179.613 177.584 0.028 0.000 1.175 49 A CA 1.655 53.724 52.037 0.052 0.000 0.628 49 A CB -0.456 18.612 19.000 0.113 0.000 0.814 49 A HN 0.477 nan 8.150 nan 0.000 0.444 50 I N -5.187 115.398 120.570 0.024 0.000 3.968 50 I HA 0.524 4.693 4.170 -0.000 0.000 0.328 50 I C 1.122 177.242 176.117 0.005 0.000 1.290 50 I CA 0.937 62.243 61.300 0.010 0.000 1.163 50 I CB 0.441 38.449 38.000 0.013 0.000 1.024 50 I HN 0.396 nan 8.210 nan 0.000 0.413 51 G N 1.916 110.720 108.800 0.007 0.000 2.132 51 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.234 51 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.234 51 G C 0.189 175.091 174.900 0.002 0.000 0.989 51 G CA 0.209 45.311 45.100 0.003 0.000 0.676 51 G HN 0.859 nan 8.290 nan 0.000 0.522 52 R N -1.873 118.629 120.500 0.004 0.000 2.728 52 R HA 0.424 4.764 4.340 -0.000 0.000 0.274 52 R C -0.476 175.827 176.300 0.004 0.000 1.032 52 R CA -0.593 55.509 56.100 0.003 0.000 0.866 52 R CB -0.286 30.015 30.300 0.002 0.000 1.263 52 R HN 0.250 nan 8.270 nan 0.000 0.475 53 N N 0.249 118.950 118.700 0.002 0.000 2.411 53 N HA 0.049 4.789 4.740 -0.000 0.000 0.282 53 N C -0.201 175.312 175.510 0.005 0.000 1.322 53 N CA -0.328 52.723 53.050 0.002 0.000 0.943 53 N CB 0.350 38.837 38.487 0.001 0.000 1.266 53 N HN 0.559 nan 8.380 nan 0.000 0.486 54 C N 1.036 120.340 119.300 0.006 0.000 2.406 54 C HA 0.284 4.744 4.460 -0.000 0.000 0.343 54 C C 1.021 176.017 174.990 0.011 0.000 1.397 54 C CA -0.348 58.677 59.018 0.012 0.000 2.069 54 C CB -1.037 26.714 27.740 0.018 0.000 2.374 54 C HN 0.952 nan 8.230 nan 0.000 0.545 55 N N 0.072 118.775 118.700 0.005 0.000 2.815 55 N HA -0.102 4.638 4.740 -0.000 0.000 0.248 55 N C 0.671 176.185 175.510 0.006 0.000 1.110 55 N CA 1.427 54.477 53.050 0.001 0.000 0.699 55 N CB -1.371 37.118 38.487 0.004 0.000 1.040 55 N HN 1.075 nan 8.380 nan 0.000 0.555 56 G N -2.617 106.188 108.800 0.008 0.000 2.162 56 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 56 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 56 G C -0.063 174.865 174.900 0.048 0.000 0.976 56 G CA 0.530 45.642 45.100 0.021 0.000 0.655 56 G HN 0.932 nan 8.290 nan 0.000 0.533 57 V N 1.343 121.282 119.914 0.042 0.000 2.656 57 V HA 0.825 4.945 4.120 -0.000 0.000 0.307 57 V C 0.519 176.641 176.094 0.047 0.000 1.051 57 V CA -0.438 61.893 62.300 0.051 0.000 0.893 57 V CB 1.833 33.682 31.823 0.043 0.000 0.999 57 V HN 0.720 nan 8.190 nan 0.000 0.426 58 I N 0.522 121.126 120.570 0.057 0.000 3.322 58 I HA 0.922 5.091 4.170 -0.000 0.000 0.313 58 I C 0.194 176.338 176.117 0.045 0.000 1.129 58 I CA -0.669 60.660 61.300 0.048 0.000 0.963 58 I CB 2.386 40.421 38.000 0.058 0.000 1.273 58 I HN 0.658 nan 8.210 nan 0.000 0.473 59 T N -1.754 112.821 114.554 0.034 0.000 2.923 59 T HA 0.356 4.706 4.350 -0.000 0.000 0.281 59 T C 0.680 175.403 174.700 0.038 0.000 0.995 59 T CA -0.612 61.505 62.100 0.028 0.000 0.985 59 T CB 1.641 70.516 68.868 0.012 0.000 1.114 59 T HN 0.775 nan 8.240 nan 0.000 0.548 60 K N -0.195 120.228 120.400 0.039 0.000 2.148 60 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 60 K C 1.286 177.886 176.600 -0.000 0.000 1.050 60 K CA 1.216 57.547 56.287 0.072 0.000 0.942 60 K CB -0.298 32.256 32.500 0.090 0.000 0.724 60 K HN 0.591 nan 8.250 nan 0.000 0.446 61 D N 0.923 121.292 120.400 -0.052 0.000 2.103 61 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 61 D C 1.690 177.923 176.300 -0.111 0.000 0.978 61 D CA 0.977 54.902 54.000 -0.125 0.000 0.829 61 D CB 0.010 40.759 40.800 -0.084 0.000 0.981 61 D HN 0.263 nan 8.370 nan 0.000 0.464 62 E N 0.302 120.474 120.200 -0.046 0.000 2.130 62 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 62 E C 1.867 178.463 176.600 -0.007 0.000 0.998 62 E CA 1.150 57.536 56.400 -0.023 0.000 0.806 62 E CB -0.026 29.675 29.700 0.003 0.000 0.738 62 E HN 0.182 nan 8.360 nan 0.000 0.459 63 A N 0.740 123.580 122.820 0.034 0.000 2.119 63 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 63 A C 1.916 179.580 177.584 0.132 0.000 1.152 63 A CA 1.154 53.260 52.037 0.115 0.000 0.708 63 A CB -0.235 18.884 19.000 0.197 0.000 0.805 63 A HN 0.293 nan 8.150 nan 0.000 0.460 64 E N 0.516 120.636 120.200 -0.133 0.000 2.112 64 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 64 E C 1.914 178.474 176.600 -0.067 0.000 0.979 64 E CA 1.320 57.487 56.400 -0.389 0.000 0.814 64 E CB -0.120 28.961 29.700 -1.031 0.000 0.762 64 E HN 0.513 nan 8.360 nan 0.000 0.460 65 K N 0.851 121.196 120.400 -0.091 0.000 2.147 65 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 65 K C 1.975 178.538 176.600 -0.062 0.000 1.049 65 K CA 1.306 57.551 56.287 -0.070 0.000 0.936 65 K CB -0.291 32.166 32.500 -0.071 0.000 0.722 65 K HN 0.227 nan 8.250 nan 0.000 0.446 66 L N -0.176 121.005 121.223 -0.070 0.000 2.072 66 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 66 L C 2.307 179.160 176.870 -0.029 0.000 1.079 66 L CA 0.916 55.627 54.840 -0.214 0.000 0.752 66 L CB -0.463 41.395 42.059 -0.335 0.000 0.906 66 L HN 0.208 nan 8.230 nan 0.000 0.436 67 F N 1.559 121.511 119.950 0.004 0.000 2.069 67 F HA -0.258 4.269 4.527 0.000 0.000 0.298 67 F C 2.131 178.004 175.800 0.122 0.000 1.113 67 F CA 2.010 60.099 58.000 0.148 0.000 1.214 67 F CB -0.665 38.493 39.000 0.264 0.000 0.978 67 F HN 0.129 nan 8.300 nan 0.000 0.474 68 N N -0.255 118.367 118.700 -0.130 0.000 2.069 68 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 68 N C 0.194 175.620 175.510 -0.140 0.000 1.031 68 N CA 1.168 54.083 53.050 -0.224 0.000 0.852 68 N CB -0.369 38.051 38.487 -0.113 0.000 1.018 68 N HN 0.489 nan 8.380 nan 0.000 0.423 69 Q N 0.503 120.258 119.800 -0.076 0.000 3.006 69 Q HA 0.269 4.609 4.340 -0.000 0.000 0.260 69 Q C -1.027 174.972 176.000 -0.001 0.000 1.356 69 Q CA 0.094 55.872 55.803 -0.040 0.000 1.070 69 Q CB 1.019 29.740 28.738 -0.028 0.000 1.507 69 Q HN 0.145 nan 8.270 nan 0.000 0.568 70 D N -0.252 120.149 120.400 0.001 0.000 1.675 70 D HA -0.046 4.594 4.640 -0.000 0.000 0.756 70 D C 0.794 177.137 176.300 0.071 0.000 0.603 70 D CA 0.133 54.178 54.000 0.075 0.000 1.278 70 D CB 0.202 41.135 40.800 0.222 0.000 1.227 70 D HN 0.250 nan 8.370 nan 0.000 0.412 71 V N 1.129 121.022 119.914 -0.036 0.000 2.788 71 V HA -0.030 4.089 4.120 -0.000 0.000 0.251 71 V C 1.314 177.389 176.094 -0.032 0.000 1.068 71 V CA 1.583 63.853 62.300 -0.051 0.000 1.090 71 V CB 0.002 31.653 31.823 -0.285 0.000 0.710 71 V HN 0.072 nan 8.190 nan 0.000 0.467 72 D N 0.826 121.201 120.400 -0.041 0.000 2.162 72 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 72 D C 2.186 178.472 176.300 -0.023 0.000 0.967 72 D CA 1.361 55.345 54.000 -0.026 0.000 0.840 72 D CB -0.224 40.562 40.800 -0.024 0.000 0.972 72 D HN 0.396 nan 8.370 nan 0.000 0.482 73 A N 0.616 123.424 122.820 -0.020 0.000 2.014 73 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 73 A C 2.175 179.732 177.584 -0.045 0.000 1.163 73 A CA 1.676 53.696 52.037 -0.029 0.000 0.652 73 A CB -0.458 18.526 19.000 -0.028 0.000 0.808 73 A HN 0.215 nan 8.150 nan 0.000 0.449 74 A N -0.590 122.206 122.820 -0.040 0.000 1.874 74 A HA 0.099 4.419 4.320 -0.000 0.000 0.214 74 A C 2.187 179.717 177.584 -0.090 0.000 1.189 74 A CA 1.515 53.521 52.037 -0.051 0.000 0.615 74 A CB -0.832 18.179 19.000 0.019 0.000 0.830 74 A HN 0.308 nan 8.150 nan 0.000 0.443 75 V N 0.241 120.094 119.914 -0.101 0.000 2.295 75 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 75 V C 2.614 178.632 176.094 -0.127 0.000 1.049 75 V CA 2.133 64.321 62.300 -0.185 0.000 1.024 75 V CB -0.846 30.921 31.823 -0.093 0.000 0.648 75 V HN 0.493 nan 8.190 nan 0.000 0.447 76 R N 0.023 120.485 120.500 -0.063 0.000 2.103 76 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 76 R C 2.384 178.656 176.300 -0.046 0.000 1.142 76 R CA 1.709 57.786 56.100 -0.037 0.000 0.960 76 R CB -0.825 29.460 30.300 -0.025 0.000 0.858 76 R HN 0.620 nan 8.270 nan 0.000 0.439 77 G N 0.503 109.266 108.800 -0.062 0.000 2.403 77 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 77 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 77 G C 1.391 176.247 174.900 -0.074 0.000 1.154 77 G CA 0.286 45.350 45.100 -0.060 0.000 0.784 77 G HN 0.118 nan 8.290 nan 0.000 0.538 78 I N 0.641 121.134 120.570 -0.127 0.000 2.113 78 I HA -0.109 4.061 4.170 -0.000 0.000 0.238 78 I C 2.747 178.798 176.117 -0.110 0.000 1.070 78 I CA 0.881 62.076 61.300 -0.175 0.000 1.332 78 I CB -0.210 37.549 38.000 -0.401 0.000 1.044 78 I HN 0.086 nan 8.210 nan 0.000 0.402 79 L N -0.280 120.888 121.223 -0.092 0.000 2.043 79 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 79 L C 2.681 179.555 176.870 0.008 0.000 1.075 79 L CA 1.455 56.302 54.840 0.011 0.000 0.752 79 L CB -0.725 41.361 42.059 0.045 0.000 0.891 79 L HN 0.181 nan 8.230 nan 0.000 0.432 80 R N -0.061 120.431 120.500 -0.014 0.000 2.139 80 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 80 R C 1.192 177.488 176.300 -0.007 0.000 1.145 80 R CA 0.543 56.638 56.100 -0.010 0.000 0.976 80 R CB -0.362 29.928 30.300 -0.017 0.000 0.866 80 R HN 0.351 nan 8.270 nan 0.000 0.449 81 N N -0.109 118.584 118.700 -0.012 0.000 2.508 81 N HA 0.001 4.741 4.740 -0.000 0.000 0.264 81 N C 0.362 175.878 175.510 0.010 0.000 1.216 81 N CA 0.531 53.579 53.050 -0.004 0.000 0.943 81 N CB 1.437 39.918 38.487 -0.010 0.000 1.113 81 N HN 0.096 nan 8.380 nan 0.000 0.447 82 A N 4.105 126.931 122.820 0.010 0.000 1.935 82 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 82 A C 1.901 179.498 177.584 0.021 0.000 1.178 82 A CA 0.936 52.982 52.037 0.015 0.000 0.640 82 A CB -0.026 18.980 19.000 0.011 0.000 0.825 82 A HN 0.769 nan 8.150 nan 0.000 0.447 83 K N -0.493 119.919 120.400 0.021 0.000 2.166 83 K HA 0.201 4.521 4.320 -0.000 0.000 0.201 83 K C 1.742 178.365 176.600 0.038 0.000 1.052 83 K CA 0.661 56.964 56.287 0.027 0.000 0.969 83 K CB -0.151 32.364 32.500 0.025 0.000 0.761 83 K HN 0.398 nan 8.250 nan 0.000 0.459 84 L N 1.134 122.378 121.223 0.036 0.000 2.127 84 L HA -0.063 4.277 4.340 -0.000 0.000 0.203 84 L C 2.535 179.454 176.870 0.082 0.000 1.080 84 L CA 0.777 55.646 54.840 0.050 0.000 0.768 84 L CB -0.360 41.712 42.059 0.022 0.000 0.924 84 L HN 0.121 nan 8.230 nan 0.000 0.444 85 K N 0.533 120.974 120.400 0.068 0.000 2.013 85 K HA -0.249 4.071 4.320 -0.000 0.000 0.225 85 K C -0.473 176.205 176.600 0.131 0.000 1.056 85 K CA 2.598 58.945 56.287 0.101 0.000 0.971 85 K CB -1.157 31.384 32.500 0.068 0.000 0.731 85 K HN 0.127 nan 8.250 nan 0.000 0.450 86 P HA -0.203 nan 4.420 nan 0.000 0.216 86 P C 1.689 179.040 177.300 0.086 0.000 1.167 86 P CA 1.480 64.622 63.100 0.071 0.000 0.914 86 P CB -0.213 31.514 31.700 0.045 0.000 0.793 87 V N -1.371 118.598 119.914 0.092 0.000 2.317 87 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 87 V C 2.547 178.735 176.094 0.156 0.000 1.065 87 V CA 2.057 64.417 62.300 0.100 0.000 1.049 87 V CB -1.440 30.438 31.823 0.092 0.000 0.651 87 V HN 0.009 nan 8.190 nan 0.000 0.450 88 Y N 1.764 122.092 120.300 0.048 0.000 2.200 88 Y HA -0.206 4.343 4.550 -0.000 0.000 0.290 88 Y C 2.109 178.042 175.900 0.055 0.000 1.137 88 Y CA 2.031 60.165 58.100 0.057 0.000 1.163 88 Y CB -0.388 38.103 38.460 0.051 0.000 0.988 88 Y HN 0.508 nan 8.280 nan 0.000 0.518 89 D N -1.527 118.912 120.400 0.064 0.000 2.363 89 D HA -0.073 4.566 4.640 -0.000 0.000 0.220 89 D C 2.183 178.461 176.300 -0.035 0.000 0.994 89 D CA 0.892 54.872 54.000 -0.033 0.000 0.890 89 D CB -0.083 40.732 40.800 0.024 0.000 0.906 89 D HN 0.282 nan 8.370 nan 0.000 0.530 90 S N 0.254 115.957 115.700 0.005 0.000 2.356 90 S HA -0.017 4.453 4.470 -0.000 0.000 0.219 90 S C 0.855 175.487 174.600 0.054 0.000 1.036 90 S CA -0.145 58.078 58.200 0.038 0.000 0.965 90 S CB -0.433 62.806 63.200 0.065 0.000 0.864 90 S HN 0.127 nan 8.310 nan 0.000 0.471 91 L N 3.274 124.525 121.223 0.046 0.000 2.559 91 L HA 0.086 4.426 4.340 -0.000 0.000 0.282 91 L C 0.430 177.261 176.870 -0.064 0.000 1.232 91 L CA -0.229 54.631 54.840 0.033 0.000 0.885 91 L CB -0.198 41.887 42.059 0.042 0.000 1.131 91 L HN 0.559 nan 8.230 nan 0.000 0.498 92 D N 1.986 122.356 120.400 -0.051 0.000 2.380 92 D HA 0.289 4.929 4.640 -0.000 0.000 0.254 92 D C 1.064 177.296 176.300 -0.114 0.000 1.288 92 D CA 0.021 53.972 54.000 -0.081 0.000 1.008 92 D CB 0.555 41.304 40.800 -0.086 0.000 1.099 92 D HN 0.499 nan 8.370 nan 0.000 0.537 93 A N -0.069 122.693 122.820 -0.095 0.000 1.852 93 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 93 A C 2.292 179.826 177.584 -0.084 0.000 1.215 93 A CA 2.397 54.393 52.037 -0.069 0.000 0.641 93 A CB -1.458 17.530 19.000 -0.021 0.000 0.838 93 A HN 0.443 nan 8.150 nan 0.000 0.450 94 V N 0.410 120.219 119.914 -0.175 0.000 2.252 94 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 94 V C 2.653 178.550 176.094 -0.329 0.000 1.056 94 V CA 2.548 64.625 62.300 -0.372 0.000 1.022 94 V CB -1.072 30.320 31.823 -0.717 0.000 0.641 94 V HN 0.576 nan 8.190 nan 0.000 0.445 95 R N -0.116 120.237 120.500 -0.246 0.000 2.120 95 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 95 R C 2.458 178.786 176.300 0.048 0.000 1.123 95 R CA 1.327 57.365 56.100 -0.104 0.000 0.975 95 R CB -0.464 29.854 30.300 0.029 0.000 0.866 95 R HN 0.516 nan 8.270 nan 0.000 0.446 96 R N 0.453 120.972 120.500 0.031 0.000 2.117 96 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 96 R C 2.270 178.693 176.300 0.204 0.000 1.143 96 R CA 1.707 57.904 56.100 0.162 0.000 0.968 96 R CB -0.584 29.730 30.300 0.025 0.000 0.863 96 R HN 0.369 nan 8.270 nan 0.000 0.444 97 C N -0.402 118.951 119.300 0.088 0.000 2.472 97 C HA 0.208 4.668 4.460 -0.000 0.000 0.278 97 C C 2.563 177.571 174.990 0.030 0.000 1.447 97 C CA 0.001 59.090 59.018 0.118 0.000 1.773 97 C CB -0.919 26.979 27.740 0.264 0.000 1.793 97 C HN 0.473 nan 8.230 nan 0.000 0.544 98 A N 0.554 123.316 122.820 -0.097 0.000 1.943 98 A HA 0.132 4.452 4.320 -0.000 0.000 0.213 98 A C 2.023 179.590 177.584 -0.028 0.000 1.181 98 A CA 0.551 52.428 52.037 -0.266 0.000 0.653 98 A CB -0.475 17.940 19.000 -0.975 0.000 0.833 98 A HN 0.485 nan 8.150 nan 0.000 0.451 99 L N -0.345 120.998 121.223 0.200 0.000 2.083 99 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 99 L C 2.272 179.251 176.870 0.182 0.000 1.083 99 L CA 1.438 56.459 54.840 0.302 0.000 0.752 99 L CB -0.188 42.086 42.059 0.359 0.000 0.899 99 L HN 0.421 nan 8.230 nan 0.000 0.433 100 I N -0.387 120.286 120.570 0.172 0.000 2.252 100 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 100 I C 2.319 178.557 176.117 0.201 0.000 1.102 100 I CA 1.152 62.555 61.300 0.172 0.000 1.385 100 I CB -0.427 37.667 38.000 0.156 0.000 1.064 100 I HN 0.403 nan 8.210 nan 0.000 0.414 101 N N 0.961 119.730 118.700 0.116 0.000 2.272 101 N HA -0.207 4.533 4.740 -0.000 0.000 0.185 101 N C 1.851 177.475 175.510 0.190 0.000 1.014 101 N CA 1.605 54.721 53.050 0.109 0.000 0.870 101 N CB -0.002 38.521 38.487 0.060 0.000 0.975 101 N HN 0.336 nan 8.380 nan 0.000 0.433 102 M N -0.540 119.144 119.600 0.139 0.000 2.160 102 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 102 M C 2.231 178.566 176.300 0.059 0.000 1.073 102 M CA 0.678 56.002 55.300 0.041 0.000 1.142 102 M CB -0.147 32.386 32.600 -0.112 0.000 1.358 102 M HN -0.058 nan 8.290 nan 0.000 0.422 103 V N -0.260 119.718 119.914 0.106 0.000 2.407 103 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 103 V C 1.970 178.147 176.094 0.138 0.000 1.055 103 V CA 1.862 64.217 62.300 0.091 0.000 1.049 103 V CB -0.431 31.436 31.823 0.074 0.000 0.662 103 V HN 0.361 nan 8.190 nan 0.000 0.455 104 F N 0.121 120.101 119.950 0.049 0.000 2.293 104 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 104 F C 2.456 178.305 175.800 0.082 0.000 1.086 104 F CA 2.175 60.223 58.000 0.080 0.000 1.375 104 F CB 0.001 39.076 39.000 0.124 0.000 1.045 104 F HN 0.273 nan 8.300 nan 0.000 0.516 105 Q N 0.041 119.998 119.800 0.262 0.000 2.373 105 Q HA 0.001 4.341 4.340 -0.000 0.000 0.210 105 Q C 1.077 177.144 176.000 0.111 0.000 0.913 105 Q CA 0.964 56.885 55.803 0.197 0.000 0.911 105 Q CB 0.289 29.165 28.738 0.229 0.000 1.040 105 Q HN 0.525 nan 8.270 nan 0.000 0.521 106 M N -2.164 117.471 119.600 0.058 0.000 2.821 106 M HA 0.482 4.961 4.480 -0.000 0.000 0.432 106 M C 0.359 176.667 176.300 0.014 0.000 1.291 106 M CA -0.122 55.196 55.300 0.029 0.000 0.838 106 M CB 1.230 33.828 32.600 -0.004 0.000 1.505 106 M HN 0.049 nan 8.290 nan 0.000 0.523 107 G N 1.566 110.372 108.800 0.010 0.000 2.992 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.340 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.340 107 G C 0.249 175.148 174.900 -0.003 0.000 1.539 107 G CA 0.318 45.412 45.100 -0.010 0.000 0.997 107 G HN 0.655 nan 8.290 nan 0.000 0.561 108 E N -0.046 120.146 120.200 -0.013 0.000 2.017 108 E HA -0.268 4.082 4.350 -0.000 0.000 0.220 108 E C 2.734 179.337 176.600 0.005 0.000 1.032 108 E CA 2.328 58.723 56.400 -0.009 0.000 0.888 108 E CB -0.820 28.868 29.700 -0.021 0.000 0.801 108 E HN 0.726 nan 8.360 nan 0.000 0.503 109 T N 0.308 114.861 114.554 -0.002 0.000 2.771 109 T HA -0.271 4.079 4.350 -0.000 0.000 0.262 109 T C 1.720 176.422 174.700 0.004 0.000 1.027 109 T CA 1.608 63.707 62.100 -0.001 0.000 1.159 109 T CB -0.729 68.135 68.868 -0.008 0.000 0.844 109 T HN 0.504 nan 8.240 nan 0.000 0.478 110 G N 0.151 108.958 108.800 0.012 0.000 2.408 110 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.213 110 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.213 110 G C 1.667 176.626 174.900 0.099 0.000 1.177 110 G CA 0.526 45.636 45.100 0.018 0.000 0.802 110 G HN 0.441 nan 8.290 nan 0.000 0.533 111 V N 2.027 122.008 119.914 0.112 0.000 2.231 111 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 111 V C 3.358 179.596 176.094 0.239 0.000 1.054 111 V CA 2.274 64.679 62.300 0.176 0.000 1.015 111 V CB -1.018 30.825 31.823 0.033 0.000 0.638 111 V HN 0.444 nan 8.190 nan 0.000 0.444 112 A N 0.314 123.202 122.820 0.113 0.000 2.148 112 A HA -0.158 4.161 4.320 -0.000 0.000 0.222 112 A C 2.206 179.843 177.584 0.088 0.000 1.161 112 A CA 1.704 53.794 52.037 0.088 0.000 0.662 112 A CB -1.099 17.926 19.000 0.043 0.000 0.799 112 A HN 0.645 nan 8.150 nan 0.000 0.466 113 G N -1.904 106.939 108.800 0.071 0.000 2.625 113 G HA2 0.061 4.021 3.960 -0.000 0.000 0.214 113 G HA3 0.061 4.021 3.960 -0.000 0.000 0.214 113 G C 0.381 175.208 174.900 -0.121 0.000 1.132 113 G CA 0.210 45.273 45.100 -0.060 0.000 0.782 113 G HN 0.440 nan 8.290 nan 0.000 0.538 114 F N 2.017 121.955 119.950 -0.021 0.000 2.753 114 F HA 0.243 4.770 4.527 -0.000 0.000 0.314 114 F C 1.848 177.644 175.800 -0.008 0.000 1.215 114 F CA -0.604 57.391 58.000 -0.008 0.000 1.243 114 F CB -0.274 38.718 39.000 -0.014 0.000 1.400 114 F HN -0.066 nan 8.300 nan 0.000 0.548 115 T N -0.641 113.978 114.554 0.109 0.000 2.364 115 T HA -0.389 3.961 4.350 -0.000 0.000 0.234 115 T C 1.787 176.527 174.700 0.066 0.000 1.421 115 T CA 2.415 64.555 62.100 0.067 0.000 1.176 115 T CB -0.633 68.255 68.868 0.033 0.000 0.859 115 T HN 0.496 nan 8.240 nan 0.000 0.407 116 N N 1.091 119.827 118.700 0.060 0.000 2.091 116 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 116 N C 2.177 177.716 175.510 0.049 0.000 1.021 116 N CA 1.302 54.380 53.050 0.046 0.000 0.862 116 N CB -0.385 38.130 38.487 0.047 0.000 1.018 116 N HN 0.207 nan 8.380 nan 0.000 0.429 117 S N 0.476 116.233 115.700 0.095 0.000 2.382 117 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 117 S C 1.809 176.400 174.600 -0.015 0.000 1.027 117 S CA 0.853 59.093 58.200 0.067 0.000 0.991 117 S CB -0.164 63.119 63.200 0.138 0.000 0.823 117 S HN 0.226 nan 8.310 nan 0.000 0.469 118 L N 0.174 121.406 121.223 0.015 0.000 2.313 118 L HA 0.078 4.418 4.340 -0.000 0.000 0.214 118 L C 2.458 179.318 176.870 -0.018 0.000 1.119 118 L CA 0.704 55.535 54.840 -0.016 0.000 0.809 118 L CB -0.266 41.806 42.059 0.022 0.000 0.933 118 L HN 0.098 nan 8.230 nan 0.000 0.449 119 R N -0.380 120.114 120.500 -0.010 0.000 2.073 119 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 119 R C 2.377 178.643 176.300 -0.056 0.000 1.120 119 R CA 1.261 57.347 56.100 -0.024 0.000 0.967 119 R CB -0.257 30.033 30.300 -0.016 0.000 0.862 119 R HN 0.198 nan 8.270 nan 0.000 0.436 120 M N 0.332 119.897 119.600 -0.058 0.000 2.082 120 M HA -0.235 4.245 4.480 -0.000 0.000 0.258 120 M C 2.284 178.493 176.300 -0.151 0.000 1.071 120 M CA 1.859 57.103 55.300 -0.093 0.000 1.103 120 M CB -0.686 31.882 32.600 -0.054 0.000 1.307 120 M HN 0.176 nan 8.290 nan 0.000 0.409 121 L N -0.309 120.853 121.223 -0.101 0.000 2.081 121 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 121 L C 2.647 179.487 176.870 -0.050 0.000 1.080 121 L CA 1.521 56.348 54.840 -0.021 0.000 0.754 121 L CB -0.696 41.315 42.059 -0.080 0.000 0.893 121 L HN 0.494 nan 8.230 nan 0.000 0.433 122 Q N -0.538 119.227 119.800 -0.058 0.000 2.119 122 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 122 Q C 2.015 177.953 176.000 -0.103 0.000 0.972 122 Q CA 1.112 56.892 55.803 -0.040 0.000 0.847 122 Q CB 0.195 28.919 28.738 -0.023 0.000 0.903 122 Q HN 0.504 nan 8.270 nan 0.000 0.433 123 Q N 0.308 120.008 119.800 -0.165 0.000 2.444 123 Q HA -0.027 4.313 4.340 -0.000 0.000 0.206 123 Q C -0.485 175.305 176.000 -0.349 0.000 0.948 123 Q CA 0.440 56.124 55.803 -0.198 0.000 0.946 123 Q CB 0.414 29.054 28.738 -0.164 0.000 1.027 123 Q HN 0.330 nan 8.270 nan 0.000 0.513 124 K N 0.136 120.179 120.400 -0.594 0.000 3.162 124 K HA -0.189 4.131 4.320 -0.000 0.000 0.268 124 K C -0.179 175.691 176.600 -1.218 0.000 1.062 124 K CA 0.450 55.991 56.287 -1.243 0.000 0.769 124 K CB -1.674 30.437 32.500 -0.649 0.000 1.274 124 K HN 0.097 nan 8.250 nan 0.000 0.478 125 R N 0.294 120.247 120.500 -0.912 0.000 3.472 125 R HA 0.176 4.516 4.340 -0.000 0.000 0.322 125 R C 0.830 176.960 176.300 -0.283 0.000 1.330 125 R CA -0.382 55.425 56.100 -0.489 0.000 1.387 125 R CB -0.152 29.994 30.300 -0.257 0.000 1.446 125 R HN 0.362 nan 8.270 nan 0.000 0.628 126 W N 0.010 121.303 121.300 -0.011 0.000 2.277 126 W HA -0.339 4.321 4.660 -0.000 0.000 0.327 126 W C 1.419 177.950 176.519 0.020 0.000 1.284 126 W CA 0.547 57.897 57.345 0.008 0.000 1.277 126 W CB -0.118 29.357 29.460 0.025 0.000 1.141 126 W HN 0.304 nan 8.180 nan 0.000 0.482 127 D N -0.070 120.461 120.400 0.218 0.000 2.117 127 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 127 D C 2.227 178.578 176.300 0.086 0.000 0.982 127 D CA 1.755 55.835 54.000 0.134 0.000 0.828 127 D CB -0.681 40.178 40.800 0.097 0.000 0.967 127 D HN 0.130 nan 8.370 nan 0.000 0.464 128 A N 0.932 123.780 122.820 0.047 0.000 1.898 128 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 128 A C 2.220 179.835 177.584 0.052 0.000 1.181 128 A CA 1.883 53.938 52.037 0.031 0.000 0.620 128 A CB -0.509 18.488 19.000 -0.004 0.000 0.819 128 A HN 0.219 nan 8.150 nan 0.000 0.442 129 A N -0.734 122.122 122.820 0.060 0.000 2.209 129 A HA 0.386 4.706 4.320 -0.000 0.000 0.212 129 A C 2.174 179.829 177.584 0.118 0.000 1.158 129 A CA 1.434 53.512 52.037 0.069 0.000 0.742 129 A CB -0.547 18.475 19.000 0.036 0.000 0.790 129 A HN 0.840 nan 8.150 nan 0.000 0.472 130 A N -0.130 122.772 122.820 0.136 0.000 1.903 130 A HA 0.385 4.705 4.320 -0.000 0.000 0.213 130 A C 2.408 180.056 177.584 0.107 0.000 1.185 130 A CA 1.363 53.486 52.037 0.143 0.000 0.628 130 A CB -0.962 18.118 19.000 0.134 0.000 0.830 130 A HN 0.846 nan 8.150 nan 0.000 0.446 131 A N 0.496 123.368 122.820 0.087 0.000 1.848 131 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 131 A C 2.559 180.196 177.584 0.087 0.000 1.220 131 A CA 3.035 55.115 52.037 0.071 0.000 0.645 131 A CB -1.569 17.466 19.000 0.058 0.000 0.842 131 A HN 1.382 nan 8.150 nan 0.000 0.451 132 A N -0.488 122.389 122.820 0.095 0.000 1.900 132 A HA -0.305 4.015 4.320 -0.000 0.000 0.225 132 A C 2.207 179.900 177.584 0.181 0.000 1.414 132 A CA 2.339 54.449 52.037 0.121 0.000 0.702 132 A CB -1.229 17.839 19.000 0.113 0.000 0.845 132 A HN 0.622 nan 8.150 nan 0.000 0.478 133 L N -1.364 119.984 121.223 0.208 0.000 2.043 133 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 133 L C 3.025 180.051 176.870 0.261 0.000 1.075 133 L CA 1.287 56.313 54.840 0.310 0.000 0.752 133 L CB -0.676 41.583 42.059 0.334 0.000 0.891 133 L HN 0.544 nan 8.230 nan 0.000 0.432 134 A N -0.269 122.633 122.820 0.137 0.000 2.125 134 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 134 A C 2.476 180.113 177.584 0.088 0.000 1.156 134 A CA 1.404 53.480 52.037 0.066 0.000 0.671 134 A CB -0.441 18.570 19.000 0.018 0.000 0.794 134 A HN 0.434 nan 8.150 nan 0.000 0.459 135 A N 0.412 123.308 122.820 0.126 0.000 1.873 135 A HA 0.381 4.701 4.320 -0.000 0.000 0.215 135 A C 1.676 179.346 177.584 0.144 0.000 1.186 135 A CA 0.919 53.023 52.037 0.112 0.000 0.616 135 A CB -1.312 17.753 19.000 0.108 0.000 0.823 135 A HN 1.565 nan 8.150 nan 0.000 0.442 136 A N -0.693 122.270 122.820 0.239 0.000 2.611 136 A HA 0.203 4.523 4.320 -0.000 0.000 0.239 136 A C 1.369 179.105 177.584 0.253 0.000 0.995 136 A CA 0.655 52.889 52.037 0.328 0.000 0.813 136 A CB -0.233 19.188 19.000 0.702 0.000 0.880 136 A HN 1.619 nan 8.150 nan 0.000 0.481 137 A N 2.044 124.986 122.820 0.205 0.000 2.239 137 A HA 0.045 4.365 4.320 -0.000 0.000 0.209 137 A C 1.435 179.164 177.584 0.242 0.000 1.171 137 A CA 1.433 53.568 52.037 0.164 0.000 0.768 137 A CB -0.584 18.476 19.000 0.100 0.000 0.790 137 A HN 1.326 nan 8.150 nan 0.000 0.478 138 W N 0.691 122.076 121.300 0.141 0.000 2.407 138 W HA -0.010 4.650 4.660 0.000 0.000 0.305 138 W C 2.152 178.748 176.519 0.129 0.000 1.196 138 W CA 1.376 58.825 57.345 0.173 0.000 1.311 138 W CB -0.581 29.069 29.460 0.316 0.000 1.135 138 W HN 0.283 nan 8.180 nan 0.000 0.514 139 A N 0.886 123.676 122.820 -0.050 0.000 1.972 139 A HA 0.009 4.328 4.320 -0.000 0.000 0.219 139 A C 2.135 179.660 177.584 -0.098 0.000 1.169 139 A CA 2.511 54.394 52.037 -0.256 0.000 0.635 139 A CB -1.405 17.491 19.000 -0.173 0.000 0.810 139 A HN 0.440 nan 8.150 nan 0.000 0.446 140 A N -0.549 122.275 122.820 0.008 0.000 2.014 140 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 140 A C 2.323 179.927 177.584 0.034 0.000 1.163 140 A CA 1.642 53.692 52.037 0.021 0.000 0.652 140 A CB -0.675 18.351 19.000 0.044 0.000 0.808 140 A HN 0.821 nan 8.150 nan 0.000 0.449 141 A N -0.149 122.714 122.820 0.072 0.000 1.838 141 A HA 0.190 4.510 4.320 -0.000 0.000 0.215 141 A C 1.449 179.068 177.584 0.059 0.000 1.273 141 A CA 1.589 53.682 52.037 0.093 0.000 0.602 141 A CB -1.079 18.026 19.000 0.174 0.000 0.934 141 A HN 0.675 nan 8.150 nan 0.000 0.461 142 T N -1.861 112.727 114.554 0.057 0.000 2.929 142 T HA 0.522 4.872 4.350 -0.000 0.000 0.331 142 T C -2.321 172.302 174.700 -0.128 0.000 1.120 142 T CA -1.579 60.524 62.100 0.006 0.000 0.973 142 T CB 1.559 70.479 68.868 0.087 0.000 1.036 142 T HN 0.208 nan 8.240 nan 0.000 0.502 143 P HA 0.093 nan 4.420 nan 0.000 0.230 143 P C 0.958 178.169 177.300 -0.150 0.000 1.168 143 P CA 0.378 63.389 63.100 -0.149 0.000 0.793 143 P CB 0.359 32.003 31.700 -0.093 0.000 0.851 144 N N -0.229 118.407 118.700 -0.108 0.000 2.305 144 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 144 N C 1.909 177.347 175.510 -0.120 0.000 1.019 144 N CA 0.535 53.521 53.050 -0.107 0.000 0.869 144 N CB -0.463 37.978 38.487 -0.077 0.000 1.000 144 N HN 0.062 nan 8.380 nan 0.000 0.431 145 R N 1.296 121.748 120.500 -0.080 0.000 2.081 145 R HA 0.034 4.374 4.340 -0.000 0.000 0.235 145 R C 1.754 178.002 176.300 -0.087 0.000 1.131 145 R CA 1.264 57.351 56.100 -0.022 0.000 0.960 145 R CB -0.178 30.170 30.300 0.080 0.000 0.856 145 R HN 0.129 nan 8.270 nan 0.000 0.436 146 A N 1.007 123.647 122.820 -0.299 0.000 2.015 146 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 146 A C 1.989 179.299 177.584 -0.456 0.000 1.163 146 A CA 1.284 52.901 52.037 -0.700 0.000 0.646 146 A CB -0.166 18.014 19.000 -1.366 0.000 0.806 146 A HN 0.316 nan 8.150 nan 0.000 0.448 147 K N -0.592 119.634 120.400 -0.289 0.000 1.984 147 K HA -0.053 4.267 4.320 -0.000 0.000 0.209 147 K C 2.277 178.777 176.600 -0.167 0.000 1.046 147 K CA 1.280 57.447 56.287 -0.201 0.000 0.934 147 K CB -0.214 32.189 32.500 -0.162 0.000 0.717 147 K HN 0.320 nan 8.250 nan 0.000 0.438 148 R N 0.512 120.892 120.500 -0.199 0.000 2.140 148 R HA -0.191 4.149 4.340 -0.000 0.000 0.250 148 R C 2.214 178.452 176.300 -0.103 0.000 1.150 148 R CA 1.672 57.603 56.100 -0.281 0.000 0.966 148 R CB -0.496 29.494 30.300 -0.516 0.000 0.869 148 R HN 0.058 nan 8.270 nan 0.000 0.445 149 V N 0.843 120.751 119.914 -0.011 0.000 2.323 149 V HA -0.200 3.919 4.120 -0.000 0.000 0.244 149 V C 2.184 178.225 176.094 -0.088 0.000 1.041 149 V CA 1.628 63.919 62.300 -0.015 0.000 1.025 149 V CB -0.316 31.586 31.823 0.132 0.000 0.656 149 V HN 0.267 nan 8.190 nan 0.000 0.451 150 I N 0.106 120.682 120.570 0.010 0.000 2.194 150 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 150 I C 2.555 178.716 176.117 0.072 0.000 1.093 150 I CA 1.986 63.357 61.300 0.119 0.000 1.355 150 I CB -0.809 37.228 38.000 0.062 0.000 1.046 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N 0.005 114.548 114.554 -0.017 0.000 2.652 151 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 151 T C 1.938 176.605 174.700 -0.056 0.000 1.039 151 T CA 2.220 64.300 62.100 -0.034 0.000 1.153 151 T CB -0.426 68.399 68.868 -0.072 0.000 0.863 151 T HN 0.379 nan 8.240 nan 0.000 0.428 152 T N 1.586 116.080 114.554 -0.100 0.000 2.737 152 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 152 T C 1.568 176.114 174.700 -0.257 0.000 1.040 152 T CA 1.091 63.069 62.100 -0.204 0.000 1.142 152 T CB -0.444 68.305 68.868 -0.197 0.000 0.861 152 T HN 0.225 nan 8.240 nan 0.000 0.456 153 F N 1.194 121.082 119.950 -0.104 0.000 2.128 153 F HA 0.128 4.654 4.527 -0.000 0.000 0.295 153 F C 2.513 178.193 175.800 -0.199 0.000 1.100 153 F CA 0.408 58.321 58.000 -0.145 0.000 1.260 153 F CB -0.618 38.391 39.000 0.015 0.000 1.009 153 F HN -0.013 nan 8.300 nan 0.000 0.476 154 R N -0.027 120.556 120.500 0.138 0.000 2.113 154 R HA -0.207 4.133 4.340 -0.000 0.000 0.231 154 R C 2.261 178.524 176.300 -0.061 0.000 1.129 154 R CA 2.694 58.850 56.100 0.093 0.000 0.915 154 R CB -0.897 29.453 30.300 0.083 0.000 0.837 154 R HN 0.399 nan 8.270 nan 0.000 0.430 155 T N -3.076 111.414 114.554 -0.106 0.000 3.055 155 T HA 0.079 4.429 4.350 -0.000 0.000 0.265 155 T C 1.356 175.905 174.700 -0.251 0.000 1.111 155 T CA 0.776 62.789 62.100 -0.144 0.000 1.118 155 T CB 0.140 68.953 68.868 -0.092 0.000 0.909 155 T HN 0.542 nan 8.240 nan 0.000 0.501 156 G N 1.852 110.434 108.800 -0.364 0.000 2.233 156 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.270 156 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.270 156 G C 0.241 174.911 174.900 -0.383 0.000 1.011 156 G CA 0.861 45.708 45.100 -0.423 0.000 0.762 156 G HN 1.299 nan 8.290 nan 0.000 0.511 157 T N -4.223 110.127 114.554 -0.340 0.000 2.907 157 T HA 0.529 4.879 4.350 -0.000 0.000 0.292 157 T C 0.068 174.620 174.700 -0.247 0.000 1.043 157 T CA -0.917 61.012 62.100 -0.285 0.000 1.003 157 T CB 1.316 70.113 68.868 -0.119 0.000 1.084 157 T HN 0.334 nan 8.240 nan 0.000 0.483 158 W N 1.765 123.068 121.300 0.004 0.000 1.992 158 W HA 0.257 4.917 4.660 -0.000 0.000 0.449 158 W C 0.661 177.214 176.519 0.057 0.000 0.617 158 W CA -0.657 56.719 57.345 0.051 0.000 2.341 158 W CB -0.007 29.470 29.460 0.027 0.000 1.156 158 W HN 0.786 nan 8.180 nan 0.000 0.538 159 D N 0.586 121.097 120.400 0.185 0.000 2.197 159 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 159 D C 2.190 178.530 176.300 0.066 0.000 0.963 159 D CA 0.884 54.946 54.000 0.102 0.000 0.864 159 D CB -0.163 40.654 40.800 0.030 0.000 1.009 159 D HN 0.165 nan 8.370 nan 0.000 0.479 160 A N -0.813 122.016 122.820 0.014 0.000 2.264 160 A HA -0.088 4.231 4.320 -0.000 0.000 0.207 160 A C 0.716 178.092 177.584 -0.346 0.000 1.196 160 A CA 0.845 52.769 52.037 -0.189 0.000 0.778 160 A CB -0.526 18.299 19.000 -0.292 0.000 0.779 160 A HN 0.302 nan 8.150 nan 0.000 0.483 161 Y N -0.621 119.722 120.300 0.071 0.000 2.438 161 Y HA 0.128 4.678 4.550 -0.000 0.000 0.274 161 Y C 1.093 176.992 175.900 -0.001 0.000 1.085 161 Y CA -0.251 57.869 58.100 0.034 0.000 1.199 161 Y CB 0.226 38.719 38.460 0.054 0.000 1.317 161 Y HN 0.265 nan 8.280 nan 0.000 0.545 162 K N 0.000 120.500 120.400 0.167 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.339 56.287 0.087 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543