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 1g07_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRCI 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 0.000 175.753 176.300 -0.912 0.000 1.140 1 M CA 0.000 54.743 55.300 -0.928 0.000 0.988 1 M CB 0.000 31.622 32.600 -1.629 0.000 1.302 2 N N 2.108 120.369 118.700 -0.731 0.000 2.934 2 N HA 0.483 5.222 4.740 -0.001 0.000 0.253 2 N C -0.094 175.264 175.510 -0.253 0.000 1.466 2 N CA -0.704 52.149 53.050 -0.328 0.000 0.858 2 N CB 0.302 38.751 38.487 -0.065 0.000 1.459 2 N HN 0.601 nan 8.380 nan 0.000 0.532 3 I N -0.246 120.276 120.570 -0.079 0.000 2.194 3 I HA -0.047 4.123 4.170 -0.001 0.000 0.246 3 I C 1.180 177.133 176.117 -0.273 0.000 1.093 3 I CA 1.479 62.668 61.300 -0.186 0.000 1.355 3 I CB -0.506 37.338 38.000 -0.260 0.000 1.046 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.886 120.760 119.950 -0.126 0.000 2.113 4 F HA -0.168 4.359 4.527 -0.001 0.000 0.297 4 F C 2.524 178.365 175.800 0.068 0.000 1.103 4 F CA 1.870 59.839 58.000 -0.051 0.000 1.248 4 F CB -0.686 38.254 39.000 -0.100 0.000 0.999 4 F HN 0.092 nan 8.300 nan 0.000 0.475 5 E N -0.174 120.098 120.200 0.120 0.000 2.150 5 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 5 E C 2.183 178.729 176.600 -0.089 0.000 0.985 5 E CA 1.136 57.534 56.400 -0.004 0.000 0.814 5 E CB -0.239 29.383 29.700 -0.129 0.000 0.752 5 E HN 0.429 nan 8.360 nan 0.000 0.466 6 M N 0.617 120.088 119.600 -0.216 0.000 2.067 6 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 6 M C 2.100 178.316 176.300 -0.140 0.000 1.069 6 M CA 1.549 56.638 55.300 -0.351 0.000 1.117 6 M CB -0.003 32.343 32.600 -0.424 0.000 1.334 6 M HN 0.129 nan 8.290 nan 0.000 0.407 7 L N -0.236 120.932 121.223 -0.092 0.000 2.141 7 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 7 L C 2.598 179.427 176.870 -0.068 0.000 1.094 7 L CA 1.047 55.834 54.840 -0.088 0.000 0.763 7 L CB -0.542 41.390 42.059 -0.211 0.000 0.908 7 L HN 0.349 nan 8.230 nan 0.000 0.437 8 R N 0.696 121.188 120.500 -0.014 0.000 2.115 8 R HA -0.125 4.214 4.340 -0.001 0.000 0.230 8 R C 2.020 178.298 176.300 -0.037 0.000 1.111 8 R CA 1.463 57.503 56.100 -0.100 0.000 0.976 8 R CB -0.364 29.923 30.300 -0.023 0.000 0.870 8 R HN 0.270 nan 8.270 nan 0.000 0.445 9 I N 0.418 121.002 120.570 0.024 0.000 2.286 9 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 9 I C 1.381 177.551 176.117 0.088 0.000 1.104 9 I CA 1.400 62.745 61.300 0.075 0.000 1.397 9 I CB -0.226 37.880 38.000 0.176 0.000 1.072 9 I HN 0.194 nan 8.210 nan 0.000 0.417 10 D N 0.387 120.862 120.400 0.124 0.000 2.183 10 D HA -0.128 4.512 4.640 -0.001 0.000 0.203 10 D C 2.029 178.380 176.300 0.084 0.000 0.969 10 D CA 1.069 55.145 54.000 0.128 0.000 0.842 10 D CB -0.004 40.903 40.800 0.179 0.000 0.957 10 D HN 0.352 nan 8.370 nan 0.000 0.484 11 E N -0.090 120.137 120.200 0.045 0.000 2.340 11 E HA 0.223 4.572 4.350 -0.001 0.000 0.198 11 E C 1.355 177.960 176.600 0.008 0.000 0.961 11 E CA 0.453 56.892 56.400 0.064 0.000 0.905 11 E CB 0.883 30.628 29.700 0.075 0.000 0.884 11 E HN 0.177 nan 8.360 nan 0.000 0.491 12 G N 1.707 110.482 108.800 -0.042 0.000 2.750 12 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.228 12 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.228 12 G C -0.918 173.924 174.900 -0.096 0.000 1.367 12 G CA -0.100 44.956 45.100 -0.073 0.000 0.871 12 G HN 0.181 nan 8.290 nan 0.000 0.560 13 L N -0.056 121.107 121.223 -0.100 0.000 2.439 13 L HA 0.857 5.196 4.340 -0.001 0.000 0.270 13 L C -0.120 176.702 176.870 -0.080 0.000 0.972 13 L CA -0.652 54.143 54.840 -0.075 0.000 0.836 13 L CB 1.666 43.687 42.059 -0.063 0.000 1.255 13 L HN 0.800 nan 8.230 nan 0.000 0.404 14 R N 5.389 125.863 120.500 -0.042 0.000 2.575 14 R HA 0.507 4.847 4.340 -0.001 0.000 0.293 14 R C -0.089 176.262 176.300 0.086 0.000 0.983 14 R CA -0.712 55.362 56.100 -0.044 0.000 0.887 14 R CB 1.927 32.080 30.300 -0.245 0.000 1.184 14 R HN 0.709 nan 8.270 nan 0.000 0.445 15 L N 1.353 122.614 121.223 0.063 0.000 2.607 15 L HA 0.197 4.536 4.340 -0.001 0.000 0.228 15 L C 0.381 177.308 176.870 0.094 0.000 1.123 15 L CA 0.190 55.076 54.840 0.076 0.000 0.890 15 L CB -0.188 41.896 42.059 0.043 0.000 1.103 15 L HN 0.339 nan 8.230 nan 0.000 0.468 16 K N 0.784 121.260 120.400 0.126 0.000 2.328 16 K HA 0.450 4.770 4.320 -0.001 0.000 0.246 16 K C -0.428 176.300 176.600 0.213 0.000 0.955 16 K CA -0.576 55.788 56.287 0.128 0.000 0.817 16 K CB 1.310 33.866 32.500 0.093 0.000 1.208 16 K HN -0.107 nan 8.250 nan 0.000 0.432 17 I N 4.739 125.404 120.570 0.158 0.000 2.845 17 I HA -0.003 4.166 4.170 -0.001 0.000 0.296 17 I C -0.174 176.110 176.117 0.279 0.000 1.216 17 I CA 0.591 61.990 61.300 0.165 0.000 1.438 17 I CB -0.102 37.936 38.000 0.063 0.000 1.342 17 I HN 0.699 nan 8.210 nan 0.000 0.577 18 Y N 4.421 124.826 120.300 0.174 0.000 2.677 18 Y HA 0.641 5.190 4.550 -0.001 0.000 0.334 18 Y C -1.161 174.830 175.900 0.152 0.000 1.154 18 Y CA -1.505 56.683 58.100 0.148 0.000 1.070 18 Y CB 0.985 39.496 38.460 0.086 0.000 1.294 18 Y HN 0.238 nan 8.280 nan 0.000 0.475 19 K N 1.996 122.499 120.400 0.171 0.000 2.182 19 K HA 0.217 4.537 4.320 -0.001 0.000 0.262 19 K C -0.993 175.654 176.600 0.078 0.000 0.957 19 K CA -0.812 55.451 56.287 -0.040 0.000 0.842 19 K CB 1.404 33.837 32.500 -0.112 0.000 1.099 19 K HN 0.867 nan 8.250 nan 0.000 0.438 20 D N 0.360 120.739 120.400 -0.035 0.000 2.425 20 D HA -0.060 4.579 4.640 -0.001 0.000 0.274 20 D C 1.144 177.454 176.300 0.016 0.000 1.242 20 D CA -0.159 53.887 54.000 0.077 0.000 1.060 20 D CB -0.111 40.731 40.800 0.069 0.000 1.112 20 D HN 0.552 nan 8.370 nan 0.000 0.561 21 T N -3.253 111.319 114.554 0.030 0.000 2.962 21 T HA -0.099 4.250 4.350 -0.001 0.000 0.270 21 T C 1.033 175.675 174.700 -0.096 0.000 1.088 21 T CA 0.797 62.889 62.100 -0.013 0.000 1.127 21 T CB -0.213 68.668 68.868 0.022 0.000 0.883 21 T HN 0.386 nan 8.240 nan 0.000 0.493 22 E N 0.873 120.956 120.200 -0.195 0.000 2.474 22 E HA 0.257 4.606 4.350 -0.001 0.000 0.195 22 E C 1.555 177.776 176.600 -0.632 0.000 1.039 22 E CA 0.525 56.680 56.400 -0.408 0.000 0.881 22 E CB 0.252 29.636 29.700 -0.527 0.000 0.970 22 E HN 0.726 nan 8.360 nan 0.000 0.486 23 G N 1.179 109.710 108.800 -0.448 0.000 2.131 23 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.223 23 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.223 23 G C -0.120 174.531 174.900 -0.415 0.000 0.990 23 G CA -0.104 44.764 45.100 -0.385 0.000 0.671 23 G HN 0.282 nan 8.290 nan 0.000 0.521 24 Y N -0.651 119.536 120.300 -0.189 0.000 2.352 24 Y HA 0.569 5.118 4.550 -0.001 0.000 0.326 24 Y C 0.986 176.723 175.900 -0.272 0.000 1.166 24 Y CA -1.417 56.545 58.100 -0.229 0.000 1.182 24 Y CB 0.823 39.211 38.460 -0.120 0.000 1.216 24 Y HN 0.159 nan 8.280 nan 0.000 0.474 25 Y N 1.741 122.093 120.300 0.087 0.000 2.632 25 Y HA 0.132 4.681 4.550 -0.001 0.000 0.329 25 Y C 0.496 176.309 175.900 -0.145 0.000 1.174 25 Y CA 0.455 58.524 58.100 -0.051 0.000 1.469 25 Y CB 0.490 38.938 38.460 -0.021 0.000 1.242 25 Y HN 0.553 nan 8.280 nan 0.000 0.540 26 T N 4.485 118.931 114.554 -0.180 0.000 2.841 26 T HA 0.682 5.031 4.350 -0.001 0.000 0.296 26 T C -1.363 173.099 174.700 -0.397 0.000 1.166 26 T CA -0.739 61.144 62.100 -0.362 0.000 1.007 26 T CB 2.121 70.593 68.868 -0.661 0.000 1.253 26 T HN 0.536 nan 8.240 nan 0.000 0.511 27 I N -0.681 119.833 120.570 -0.094 0.000 3.066 27 I HA 0.559 4.728 4.170 -0.001 0.000 0.307 27 I C 0.522 176.825 176.117 0.310 0.000 1.366 27 I CA 0.393 61.801 61.300 0.179 0.000 0.972 27 I CB 1.566 39.654 38.000 0.147 0.000 1.307 27 I HN 0.934 nan 8.210 nan 0.000 0.470 28 G N 4.417 113.400 108.800 0.305 0.000 2.561 28 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.289 28 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.289 28 G C -0.086 174.924 174.900 0.183 0.000 1.169 28 G CA 0.388 45.606 45.100 0.198 0.000 0.980 28 G HN 0.752 nan 8.290 nan 0.000 0.550 29 I N 2.748 123.384 120.570 0.109 0.000 2.325 29 I HA 0.476 4.646 4.170 -0.001 0.000 0.285 29 I C 1.423 177.667 176.117 0.211 0.000 1.128 29 I CA 0.918 62.198 61.300 -0.034 0.000 1.261 29 I CB 0.214 37.859 38.000 -0.592 0.000 1.529 29 I HN 1.784 nan 8.210 nan 0.000 0.557 30 G N 2.556 111.548 108.800 0.320 0.000 2.179 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.257 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.257 30 G C 0.233 175.276 174.900 0.238 0.000 1.010 30 G CA 0.000 45.320 45.100 0.367 0.000 0.736 30 G HN 0.715 nan 8.290 nan 0.000 0.513 31 H N -0.206 118.949 119.070 0.142 0.000 3.004 31 H HA 0.498 5.053 4.556 -0.001 0.000 0.267 31 H C 0.765 176.081 175.328 -0.019 0.000 1.165 31 H CA -0.703 55.372 56.048 0.045 0.000 1.450 31 H CB 0.257 30.071 29.762 0.087 0.000 1.488 31 H HN 0.364 nan 8.280 nan 0.000 0.478 32 L N 5.609 126.564 121.223 -0.448 0.000 2.513 32 L HA 0.025 4.364 4.340 -0.001 0.000 0.272 32 L C -0.039 176.644 176.870 -0.311 0.000 1.187 32 L CA 0.525 55.186 54.840 -0.298 0.000 0.895 32 L CB 0.270 42.175 42.059 -0.256 0.000 1.147 32 L HN 0.853 nan 8.230 nan 0.000 0.483 33 L N 3.053 124.214 121.223 -0.103 0.000 2.200 33 L HA 0.246 4.585 4.340 -0.001 0.000 0.200 33 L C 0.781 177.631 176.870 -0.033 0.000 1.072 33 L CA 0.715 55.545 54.840 -0.016 0.000 0.787 33 L CB -0.002 42.092 42.059 0.057 0.000 0.957 33 L HN 0.794 nan 8.230 nan 0.000 0.459 34 T N -1.819 112.719 114.554 -0.028 0.000 2.893 34 T HA 0.191 4.540 4.350 -0.001 0.000 0.337 34 T C -0.490 174.140 174.700 -0.117 0.000 1.587 34 T CA -0.640 61.428 62.100 -0.054 0.000 1.066 34 T CB 1.467 70.343 68.868 0.014 0.000 1.414 34 T HN -0.014 nan 8.240 nan 0.000 0.488 35 K N 1.119 121.371 120.400 -0.246 0.000 2.374 35 K HA 0.205 4.524 4.320 -0.001 0.000 0.196 35 K C 0.897 177.439 176.600 -0.097 0.000 1.023 35 K CA -0.102 55.905 56.287 -0.467 0.000 1.103 35 K CB 0.434 32.521 32.500 -0.689 0.000 0.848 35 K HN 0.476 nan 8.250 nan 0.000 0.528 36 S N 1.878 117.578 115.700 0.001 0.000 2.576 36 S HA 0.120 4.589 4.470 -0.001 0.000 0.276 36 S C -1.775 172.935 174.600 0.182 0.000 1.339 36 S CA -1.333 56.911 58.200 0.074 0.000 1.039 36 S CB 0.757 63.992 63.200 0.058 0.000 0.902 36 S HN -0.069 nan 8.310 nan 0.000 0.516 37 P HA 0.078 nan 4.420 nan 0.000 0.242 37 P C 0.065 177.536 177.300 0.286 0.000 1.197 37 P CA 0.306 63.516 63.100 0.183 0.000 0.765 37 P CB -0.057 31.708 31.700 0.108 0.000 0.936 38 S N 0.235 116.071 115.700 0.227 0.000 2.452 38 S HA 0.211 4.680 4.470 -0.001 0.000 0.284 38 S C 1.010 175.602 174.600 -0.013 0.000 1.171 38 S CA -0.707 57.571 58.200 0.131 0.000 1.064 38 S CB 0.205 63.437 63.200 0.053 0.000 0.967 38 S HN -0.156 nan 8.310 nan 0.000 0.484 39 L N 6.056 127.188 121.223 -0.152 0.000 2.131 39 L HA -0.022 4.317 4.340 -0.001 0.000 0.210 39 L C 1.873 178.567 176.870 -0.293 0.000 1.092 39 L CA 1.819 56.365 54.840 -0.491 0.000 0.759 39 L CB -0.709 41.174 42.059 -0.294 0.000 0.903 39 L HN 0.699 nan 8.230 nan 0.000 0.435 40 N N -0.023 118.592 118.700 -0.141 0.000 2.171 40 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 40 N C 1.833 177.292 175.510 -0.085 0.000 1.021 40 N CA 1.420 54.414 53.050 -0.094 0.000 0.854 40 N CB -0.323 38.135 38.487 -0.049 0.000 0.994 40 N HN 0.482 nan 8.380 nan 0.000 0.426 41 A N 1.322 124.100 122.820 -0.069 0.000 1.933 41 A HA 0.015 4.334 4.320 -0.001 0.000 0.218 41 A C 2.398 179.944 177.584 -0.063 0.000 1.175 41 A CA 1.828 53.839 52.037 -0.043 0.000 0.628 41 A CB -0.652 18.343 19.000 -0.009 0.000 0.814 41 A HN 0.329 nan 8.150 nan 0.000 0.444 42 A N -0.280 122.459 122.820 -0.134 0.000 1.898 42 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 42 A C 2.102 179.616 177.584 -0.116 0.000 1.181 42 A CA 1.741 53.689 52.037 -0.148 0.000 0.620 42 A CB -0.375 18.391 19.000 -0.390 0.000 0.819 42 A HN 0.533 nan 8.150 nan 0.000 0.442 43 K N -0.309 120.008 120.400 -0.139 0.000 2.097 43 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 43 K C 2.430 179.001 176.600 -0.049 0.000 1.050 43 K CA 1.346 57.581 56.287 -0.087 0.000 0.938 43 K CB -0.169 32.280 32.500 -0.085 0.000 0.718 43 K HN 0.490 nan 8.250 nan 0.000 0.442 44 S N 0.977 116.650 115.700 -0.046 0.000 2.383 44 S HA -0.136 4.333 4.470 -0.001 0.000 0.227 44 S C 1.821 176.413 174.600 -0.014 0.000 1.026 44 S CA 1.066 59.251 58.200 -0.026 0.000 0.981 44 S CB -0.068 63.118 63.200 -0.023 0.000 0.818 44 S HN 0.169 nan 8.310 nan 0.000 0.472 45 E N 0.949 121.142 120.200 -0.011 0.000 2.110 45 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 45 E C 2.062 178.676 176.600 0.022 0.000 0.988 45 E CA 0.898 57.304 56.400 0.009 0.000 0.804 45 E CB -0.629 29.081 29.700 0.016 0.000 0.745 45 E HN 0.520 nan 8.360 nan 0.000 0.458 46 L N 1.866 123.097 121.223 0.013 0.000 2.017 46 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 46 L C 1.552 178.424 176.870 0.003 0.000 1.073 46 L CA 1.975 56.825 54.840 0.017 0.000 0.745 46 L CB -0.544 41.520 42.059 0.008 0.000 0.894 46 L HN -0.093 nan 8.230 nan 0.000 0.432 47 D N -0.306 120.092 120.400 -0.004 0.000 2.144 47 D HA -0.232 4.407 4.640 -0.001 0.000 0.199 47 D C 2.144 178.442 176.300 -0.004 0.000 0.984 47 D CA 1.550 55.546 54.000 -0.005 0.000 0.834 47 D CB -0.087 40.708 40.800 -0.008 0.000 0.955 47 D HN 0.470 nan 8.370 nan 0.000 0.465 48 K N 0.549 120.949 120.400 -0.000 0.000 2.155 48 K HA -0.005 4.314 4.320 -0.001 0.000 0.203 48 K C 1.905 178.506 176.600 0.002 0.000 1.052 48 K CA 1.130 57.419 56.287 0.002 0.000 0.948 48 K CB 0.034 32.536 32.500 0.005 0.000 0.728 48 K HN 0.011 nan 8.250 nan 0.000 0.448 49 A N 1.005 123.827 122.820 0.004 0.000 1.968 49 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 49 A C 1.913 179.478 177.584 -0.032 0.000 1.169 49 A CA 0.956 52.985 52.037 -0.012 0.000 0.638 49 A CB -0.224 18.763 19.000 -0.022 0.000 0.812 49 A HN 0.301 nan 8.150 nan 0.000 0.446 50 I N -1.573 118.983 120.570 -0.024 0.000 3.035 50 I HA 0.127 4.296 4.170 -0.001 0.000 0.271 50 I C 1.763 177.873 176.117 -0.012 0.000 1.190 50 I CA 1.366 62.654 61.300 -0.021 0.000 1.472 50 I CB -1.322 36.669 38.000 -0.015 0.000 1.116 50 I HN 0.513 nan 8.210 nan 0.000 0.443 51 G N 2.728 111.523 108.800 -0.008 0.000 2.142 51 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.225 51 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.225 51 G C 0.344 175.242 174.900 -0.004 0.000 1.015 51 G CA 0.368 45.465 45.100 -0.005 0.000 0.716 51 G HN 0.604 nan 8.290 nan 0.000 0.508 52 R N -1.873 118.625 120.500 -0.004 0.000 2.716 52 R HA 0.510 4.850 4.340 -0.001 0.000 0.271 52 R C -1.173 175.125 176.300 -0.004 0.000 1.028 52 R CA -0.913 55.185 56.100 -0.003 0.000 0.883 52 R CB 0.229 30.527 30.300 -0.002 0.000 1.250 52 R HN 0.029 nan 8.270 nan 0.000 0.465 53 N N 0.558 119.255 118.700 -0.004 0.000 2.402 53 N HA 0.056 4.795 4.740 -0.001 0.000 0.252 53 N C 0.632 176.139 175.510 -0.004 0.000 1.118 53 N CA 0.307 53.354 53.050 -0.005 0.000 0.945 53 N CB 1.349 39.834 38.487 -0.005 0.000 1.147 53 N HN 0.679 nan 8.380 nan 0.000 0.495 54 T N 0.121 114.672 114.554 -0.004 0.000 3.039 54 T HA 0.075 4.425 4.350 -0.001 0.000 0.250 54 T C 0.796 175.495 174.700 -0.001 0.000 1.052 54 T CA 0.009 62.108 62.100 -0.001 0.000 1.125 54 T CB -0.033 68.835 68.868 0.001 0.000 0.908 54 T HN 0.503 nan 8.240 nan 0.000 0.473 55 N N 0.916 119.612 118.700 -0.007 0.000 2.780 55 N HA -0.137 4.603 4.740 -0.001 0.000 0.248 55 N C 0.917 176.424 175.510 -0.004 0.000 1.102 55 N CA 1.402 54.448 53.050 -0.007 0.000 0.697 55 N CB -1.653 36.832 38.487 -0.003 0.000 1.028 55 N HN 1.133 nan 8.380 nan 0.000 0.554 56 G N -2.522 106.274 108.800 -0.007 0.000 2.175 56 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.265 56 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.265 56 G C -0.026 174.889 174.900 0.025 0.000 0.979 56 G CA 0.669 45.770 45.100 0.001 0.000 0.663 56 G HN 0.870 nan 8.290 nan 0.000 0.533 57 V N 1.624 121.551 119.914 0.023 0.000 2.588 57 V HA 0.770 4.889 4.120 -0.001 0.000 0.304 57 V C 0.467 176.577 176.094 0.027 0.000 1.042 57 V CA -0.417 61.902 62.300 0.031 0.000 0.877 57 V CB 1.824 33.662 31.823 0.026 0.000 0.996 57 V HN 0.672 nan 8.190 nan 0.000 0.425 58 I N 1.146 121.737 120.570 0.035 0.000 3.108 58 I HA 0.887 5.056 4.170 -0.001 0.000 0.312 58 I C 0.269 176.402 176.117 0.027 0.000 1.095 58 I CA -0.614 60.702 61.300 0.028 0.000 1.000 58 I CB 2.516 40.534 38.000 0.030 0.000 1.229 58 I HN 0.644 nan 8.210 nan 0.000 0.454 59 T N -0.821 113.746 114.554 0.021 0.000 2.862 59 T HA 0.314 4.663 4.350 -0.001 0.000 0.276 59 T C 0.753 175.467 174.700 0.024 0.000 0.974 59 T CA -0.391 61.721 62.100 0.019 0.000 0.966 59 T CB 1.699 70.575 68.868 0.014 0.000 1.072 59 T HN 0.895 nan 8.240 nan 0.000 0.538 60 K N 0.101 120.514 120.400 0.021 0.000 2.057 60 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 60 K C 1.613 178.232 176.600 0.032 0.000 1.049 60 K CA 1.737 58.039 56.287 0.024 0.000 0.931 60 K CB -0.428 32.081 32.500 0.016 0.000 0.714 60 K HN 0.658 nan 8.250 nan 0.000 0.440 61 D N 0.500 120.914 120.400 0.024 0.000 2.123 61 D HA -0.148 4.492 4.640 -0.001 0.000 0.196 61 D C 1.587 177.907 176.300 0.032 0.000 0.992 61 D CA 1.325 55.339 54.000 0.024 0.000 0.833 61 D CB 0.098 40.907 40.800 0.014 0.000 0.954 61 D HN 0.325 nan 8.370 nan 0.000 0.455 62 E N -0.063 120.153 120.200 0.027 0.000 2.072 62 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 62 E C 2.089 178.712 176.600 0.038 0.000 0.985 62 E CA 0.903 57.316 56.400 0.023 0.000 0.801 62 E CB -0.072 29.636 29.700 0.014 0.000 0.750 62 E HN 0.236 nan 8.360 nan 0.000 0.452 63 A N 1.331 124.183 122.820 0.053 0.000 1.902 63 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 63 A C 1.902 179.570 177.584 0.140 0.000 1.181 63 A CA 1.553 53.638 52.037 0.080 0.000 0.623 63 A CB -0.405 18.636 19.000 0.068 0.000 0.818 63 A HN 0.163 nan 8.150 nan 0.000 0.443 64 E N -0.744 119.538 120.200 0.137 0.000 2.150 64 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 64 E C 2.027 178.747 176.600 0.200 0.000 0.985 64 E CA 1.247 57.777 56.400 0.217 0.000 0.814 64 E CB -0.059 29.724 29.700 0.139 0.000 0.752 64 E HN 0.679 nan 8.360 nan 0.000 0.466 65 K N 1.016 121.484 120.400 0.115 0.000 2.057 65 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 65 K C 1.990 178.650 176.600 0.101 0.000 1.050 65 K CA 0.790 57.125 56.287 0.081 0.000 0.935 65 K CB 0.009 32.531 32.500 0.037 0.000 0.715 65 K HN 0.053 nan 8.250 nan 0.000 0.439 66 L N 0.214 121.490 121.223 0.087 0.000 2.083 66 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 66 L C 2.340 179.367 176.870 0.260 0.000 1.083 66 L CA 1.337 56.203 54.840 0.043 0.000 0.752 66 L CB -0.442 41.543 42.059 -0.123 0.000 0.899 66 L HN 0.280 nan 8.230 nan 0.000 0.433 67 F N 0.905 120.953 119.950 0.164 0.000 2.102 67 F HA -0.265 4.262 4.527 -0.001 0.000 0.298 67 F C 2.536 178.528 175.800 0.320 0.000 1.105 67 F CA 1.250 59.418 58.000 0.280 0.000 1.239 67 F CB -0.011 39.141 39.000 0.254 0.000 0.991 67 F HN 0.157 nan 8.300 nan 0.000 0.474 68 N N 0.594 119.423 118.700 0.215 0.000 2.104 68 N HA -0.220 4.519 4.740 -0.001 0.000 0.190 68 N C 1.698 177.287 175.510 0.131 0.000 1.024 68 N CA 1.623 54.758 53.050 0.143 0.000 0.853 68 N CB -0.544 37.985 38.487 0.070 0.000 1.008 68 N HN 0.532 nan 8.380 nan 0.000 0.424 69 Q N 0.305 120.184 119.800 0.131 0.000 2.084 69 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 69 Q C 1.109 177.188 176.000 0.132 0.000 0.978 69 Q CA 1.088 56.956 55.803 0.107 0.000 0.844 69 Q CB 0.014 28.803 28.738 0.086 0.000 0.898 69 Q HN 0.321 nan 8.270 nan 0.000 0.426 70 D N -0.224 120.306 120.400 0.216 0.000 2.144 70 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 70 D C 1.937 178.389 176.300 0.253 0.000 0.978 70 D CA 0.784 54.931 54.000 0.244 0.000 0.833 70 D CB -0.028 41.002 40.800 0.383 0.000 0.961 70 D HN 0.039 nan 8.370 nan 0.000 0.470 71 V N 0.993 121.018 119.914 0.184 0.000 2.358 71 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 71 V C 2.109 178.198 176.094 -0.008 0.000 1.047 71 V CA 1.653 63.947 62.300 -0.010 0.000 1.035 71 V CB -0.398 31.130 31.823 -0.491 0.000 0.658 71 V HN 0.074 nan 8.190 nan 0.000 0.452 72 D N 0.419 120.834 120.400 0.026 0.000 2.104 72 D HA -0.169 4.470 4.640 -0.001 0.000 0.194 72 D C 2.134 178.441 176.300 0.012 0.000 0.994 72 D CA 1.697 55.712 54.000 0.024 0.000 0.830 72 D CB -0.160 40.667 40.800 0.045 0.000 0.959 72 D HN 0.370 nan 8.370 nan 0.000 0.452 73 A N 0.340 123.177 122.820 0.029 0.000 1.933 73 A HA 0.040 4.359 4.320 -0.001 0.000 0.218 73 A C 2.347 179.928 177.584 -0.004 0.000 1.175 73 A CA 2.194 54.237 52.037 0.011 0.000 0.628 73 A CB -0.939 18.071 19.000 0.017 0.000 0.814 73 A HN 0.306 nan 8.150 nan 0.000 0.444 74 A N -0.448 122.385 122.820 0.022 0.000 1.877 74 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 74 A C 2.234 179.791 177.584 -0.045 0.000 1.186 74 A CA 1.835 53.882 52.037 0.017 0.000 0.620 74 A CB -1.015 18.056 19.000 0.118 0.000 0.822 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N -0.161 119.715 119.914 -0.064 0.000 2.287 75 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 75 V C 2.646 178.642 176.094 -0.163 0.000 1.053 75 V CA 2.430 64.641 62.300 -0.148 0.000 1.027 75 V CB -0.832 30.925 31.823 -0.110 0.000 0.646 75 V HN 0.529 nan 8.190 nan 0.000 0.447 76 R N 0.125 120.570 120.500 -0.091 0.000 2.120 76 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 76 R C 2.417 178.670 176.300 -0.079 0.000 1.123 76 R CA 1.409 57.462 56.100 -0.078 0.000 0.975 76 R CB -0.805 29.470 30.300 -0.042 0.000 0.866 76 R HN 0.609 nan 8.270 nan 0.000 0.446 77 G N 0.579 109.336 108.800 -0.071 0.000 2.402 77 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 77 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 77 G C 1.406 176.258 174.900 -0.081 0.000 1.162 77 G CA 0.522 45.585 45.100 -0.062 0.000 0.777 77 G HN 0.177 nan 8.290 nan 0.000 0.539 78 I N 0.486 120.981 120.570 -0.124 0.000 2.163 78 I HA -0.163 4.006 4.170 -0.001 0.000 0.243 78 I C 2.612 178.635 176.117 -0.157 0.000 1.085 78 I CA 0.890 62.096 61.300 -0.158 0.000 1.347 78 I CB -0.140 37.676 38.000 -0.306 0.000 1.044 78 I HN 0.127 nan 8.210 nan 0.000 0.408 79 L N -0.215 120.893 121.223 -0.192 0.000 2.201 79 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 79 L C 2.430 179.259 176.870 -0.068 0.000 1.105 79 L CA 1.042 55.801 54.840 -0.134 0.000 0.775 79 L CB -0.511 41.468 42.059 -0.133 0.000 0.913 79 L HN 0.156 nan 8.230 nan 0.000 0.440 80 R N -0.477 119.986 120.500 -0.061 0.000 2.276 80 R HA 0.050 4.390 4.340 -0.001 0.000 0.196 80 R C 0.741 177.025 176.300 -0.027 0.000 0.961 80 R CA -0.115 55.963 56.100 -0.037 0.000 1.024 80 R CB -0.010 30.270 30.300 -0.033 0.000 0.940 80 R HN 0.258 nan 8.270 nan 0.000 0.480 81 N N 0.744 119.425 118.700 -0.032 0.000 2.444 81 N HA 0.057 4.796 4.740 -0.001 0.000 0.271 81 N C 0.434 175.940 175.510 -0.007 0.000 1.069 81 N CA 0.127 53.166 53.050 -0.018 0.000 0.965 81 N CB 1.713 40.189 38.487 -0.020 0.000 1.092 81 N HN 0.023 nan 8.380 nan 0.000 0.476 82 A N 4.246 127.065 122.820 -0.001 0.000 2.015 82 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 82 A C 1.816 179.407 177.584 0.011 0.000 1.163 82 A CA 1.339 53.379 52.037 0.005 0.000 0.646 82 A CB 0.015 19.017 19.000 0.004 0.000 0.806 82 A HN 0.698 nan 8.150 nan 0.000 0.448 83 K N -0.556 119.850 120.400 0.011 0.000 2.211 83 K HA 0.280 4.599 4.320 -0.001 0.000 0.201 83 K C 1.583 178.199 176.600 0.026 0.000 1.052 83 K CA 0.538 56.835 56.287 0.018 0.000 0.973 83 K CB -0.133 32.378 32.500 0.018 0.000 0.766 83 K HN 0.467 nan 8.250 nan 0.000 0.466 84 L N 0.222 121.458 121.223 0.023 0.000 2.162 84 L HA 0.049 4.388 4.340 -0.001 0.000 0.205 84 L C 2.309 179.218 176.870 0.066 0.000 1.086 84 L CA 0.721 55.583 54.840 0.037 0.000 0.778 84 L CB -0.285 41.781 42.059 0.013 0.000 0.928 84 L HN 0.082 nan 8.230 nan 0.000 0.446 85 K N 0.731 121.155 120.400 0.040 0.000 2.044 85 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 85 K C -0.565 176.101 176.600 0.111 0.000 1.049 85 K CA 1.857 58.181 56.287 0.063 0.000 0.927 85 K CB -0.745 31.771 32.500 0.027 0.000 0.713 85 K HN 0.183 nan 8.250 nan 0.000 0.443 86 P HA -0.094 nan 4.420 nan 0.000 0.219 86 P C 1.379 178.731 177.300 0.088 0.000 1.150 86 P CA 0.861 64.004 63.100 0.072 0.000 0.814 86 P CB 0.059 31.784 31.700 0.043 0.000 0.787 87 V N -1.020 118.952 119.914 0.098 0.000 2.307 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 87 V C 2.428 178.610 176.094 0.147 0.000 1.045 87 V CA 1.671 64.033 62.300 0.103 0.000 1.024 87 V CB -1.478 30.397 31.823 0.087 0.000 0.651 87 V HN 0.001 nan 8.190 nan 0.000 0.449 88 Y N 1.478 121.809 120.300 0.051 0.000 2.128 88 Y HA -0.294 4.255 4.550 -0.003 0.000 0.284 88 Y C 2.429 178.360 175.900 0.052 0.000 1.154 88 Y CA 2.183 60.317 58.100 0.057 0.000 1.149 88 Y CB -0.287 38.196 38.460 0.038 0.000 0.976 88 Y HN 0.308 nan 8.280 nan 0.000 0.505 89 D N -0.708 119.813 120.400 0.202 0.000 2.182 89 D HA -0.180 4.459 4.640 -0.001 0.000 0.201 89 D C 2.367 178.685 176.300 0.029 0.000 0.986 89 D CA 1.666 55.728 54.000 0.103 0.000 0.847 89 D CB -0.479 40.389 40.800 0.112 0.000 0.942 89 D HN 0.489 nan 8.370 nan 0.000 0.467 90 S N -0.689 115.036 115.700 0.042 0.000 2.522 90 S HA 0.017 4.486 4.470 -0.001 0.000 0.227 90 S C 0.987 175.617 174.600 0.051 0.000 0.986 90 S CA -0.115 58.110 58.200 0.042 0.000 0.929 90 S CB -0.086 63.144 63.200 0.050 0.000 0.769 90 S HN 0.087 nan 8.310 nan 0.000 0.529 91 L N 2.716 123.944 121.223 0.009 0.000 2.399 91 L HA 0.396 4.735 4.340 -0.001 0.000 0.265 91 L C 0.565 177.393 176.870 -0.069 0.000 1.089 91 L CA -0.998 53.855 54.840 0.021 0.000 0.802 91 L CB 0.644 42.695 42.059 -0.013 0.000 1.180 91 L HN 0.381 nan 8.230 nan 0.000 0.454 92 D N 0.899 121.262 120.400 -0.062 0.000 2.384 92 D HA 0.067 4.707 4.640 -0.001 0.000 0.244 92 D C 0.761 176.959 176.300 -0.169 0.000 1.251 92 D CA -0.106 53.831 54.000 -0.105 0.000 0.961 92 D CB 1.293 42.026 40.800 -0.111 0.000 1.116 92 D HN 0.568 nan 8.370 nan 0.000 0.484 93 A N 0.526 123.261 122.820 -0.141 0.000 1.902 93 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 93 A C 2.405 179.875 177.584 -0.190 0.000 1.181 93 A CA 1.600 53.559 52.037 -0.131 0.000 0.623 93 A CB -0.926 18.048 19.000 -0.044 0.000 0.818 93 A HN 0.438 nan 8.150 nan 0.000 0.443 94 V N -0.041 119.693 119.914 -0.301 0.000 2.307 94 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 94 V C 2.602 178.364 176.094 -0.554 0.000 1.045 94 V CA 2.216 64.161 62.300 -0.592 0.000 1.024 94 V CB -0.829 30.519 31.823 -0.792 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.312 119.939 120.500 -0.416 0.000 2.115 95 R HA -0.084 4.255 4.340 -0.001 0.000 0.230 95 R C 2.515 178.680 176.300 -0.225 0.000 1.111 95 R CA 1.082 56.980 56.100 -0.336 0.000 0.976 95 R CB -0.324 29.871 30.300 -0.175 0.000 0.870 95 R HN 0.484 nan 8.270 nan 0.000 0.445 96 R N 0.416 120.784 120.500 -0.220 0.000 2.105 96 R HA -0.111 4.228 4.340 -0.001 0.000 0.239 96 R C 2.333 178.598 176.300 -0.057 0.000 1.135 96 R CA 1.447 57.423 56.100 -0.207 0.000 0.967 96 R CB -0.375 29.645 30.300 -0.467 0.000 0.861 96 R HN 0.204 nan 8.270 nan 0.000 0.442 97 A N 1.197 123.940 122.820 -0.128 0.000 1.902 97 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 97 A C 2.360 179.856 177.584 -0.146 0.000 1.181 97 A CA 1.736 53.729 52.037 -0.073 0.000 0.623 97 A CB -0.615 18.405 19.000 0.034 0.000 0.818 97 A HN 0.410 nan 8.150 nan 0.000 0.443 98 A N -0.841 121.770 122.820 -0.347 0.000 1.969 98 A HA 0.011 4.331 4.320 -0.001 0.000 0.218 98 A C 2.101 179.531 177.584 -0.256 0.000 1.169 98 A CA 1.633 53.368 52.037 -0.503 0.000 0.635 98 A CB -0.489 17.727 19.000 -1.307 0.000 0.810 98 A HN 0.602 nan 8.150 nan 0.000 0.445 99 L N -0.160 121.049 121.223 -0.022 0.000 2.109 99 L HA -0.017 4.323 4.340 -0.001 0.000 0.207 99 L C 2.170 179.114 176.870 0.123 0.000 1.086 99 L CA 1.454 56.434 54.840 0.233 0.000 0.760 99 L CB -0.341 41.923 42.059 0.342 0.000 0.910 99 L HN 0.424 nan 8.230 nan 0.000 0.437 100 I N -0.345 120.288 120.570 0.105 0.000 2.226 100 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 100 I C 2.364 178.521 176.117 0.066 0.000 1.100 100 I CA 1.328 62.672 61.300 0.073 0.000 1.374 100 I CB -0.614 37.414 38.000 0.046 0.000 1.057 100 I HN 0.429 nan 8.210 nan 0.000 0.413 101 N N 1.396 120.111 118.700 0.026 0.000 2.069 101 N HA -0.209 4.530 4.740 -0.001 0.000 0.191 101 N C 1.970 177.554 175.510 0.123 0.000 1.031 101 N CA 1.844 54.926 53.050 0.054 0.000 0.852 101 N CB -0.133 38.377 38.487 0.039 0.000 1.018 101 N HN 0.276 nan 8.380 nan 0.000 0.423 102 M N -0.031 119.600 119.600 0.052 0.000 2.108 102 M HA -0.138 4.341 4.480 -0.001 0.000 0.261 102 M C 2.184 178.451 176.300 -0.056 0.000 1.066 102 M CA 1.078 56.330 55.300 -0.080 0.000 1.107 102 M CB -0.101 32.336 32.600 -0.272 0.000 1.356 102 M HN -0.039 nan 8.290 nan 0.000 0.406 103 V N -0.345 119.572 119.914 0.004 0.000 2.407 103 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 103 V C 2.050 178.195 176.094 0.085 0.000 1.055 103 V CA 1.741 64.049 62.300 0.014 0.000 1.049 103 V CB -0.738 31.093 31.823 0.012 0.000 0.662 103 V HN 0.388 nan 8.190 nan 0.000 0.455 104 F N 0.530 120.475 119.950 -0.009 0.000 2.171 104 F HA -0.206 4.320 4.527 -0.002 0.000 0.300 104 F C 2.541 178.367 175.800 0.044 0.000 1.090 104 F CA 2.265 60.282 58.000 0.027 0.000 1.293 104 F CB -0.088 38.947 39.000 0.058 0.000 1.013 104 F HN 0.127 nan 8.300 nan 0.000 0.486 105 Q N 0.101 120.084 119.800 0.304 0.000 2.062 105 Q HA -0.160 4.179 4.340 -0.001 0.000 0.196 105 Q C 1.994 178.048 176.000 0.090 0.000 0.967 105 Q CA 1.886 57.824 55.803 0.225 0.000 0.832 105 Q CB -0.069 28.839 28.738 0.284 0.000 0.899 105 Q HN 0.611 nan 8.270 nan 0.000 0.442 106 M N -2.390 117.223 119.600 0.023 0.000 2.308 106 M HA 0.392 4.871 4.480 -0.001 0.000 0.269 106 M C 0.472 176.762 176.300 -0.018 0.000 1.040 106 M CA 0.575 55.874 55.300 -0.001 0.000 1.024 106 M CB 1.262 33.841 32.600 -0.034 0.000 1.465 106 M HN 0.102 nan 8.290 nan 0.000 0.517 107 G N 2.506 111.285 108.800 -0.036 0.000 2.733 107 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.686 107 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.686 107 G C 0.022 174.902 174.900 -0.033 0.000 1.373 107 G CA 0.103 45.179 45.100 -0.040 0.000 0.838 107 G HN 0.668 nan 8.290 nan 0.000 0.588 108 E N -0.316 119.866 120.200 -0.031 0.000 2.077 108 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 108 E C 2.266 178.860 176.600 -0.010 0.000 0.989 108 E CA 2.131 58.516 56.400 -0.025 0.000 0.800 108 E CB -0.346 29.337 29.700 -0.028 0.000 0.746 108 E HN 0.600 nan 8.360 nan 0.000 0.452 109 T N 0.353 114.904 114.554 -0.004 0.000 2.708 109 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 109 T C 1.755 176.478 174.700 0.038 0.000 1.037 109 T CA 1.369 63.476 62.100 0.012 0.000 1.146 109 T CB -0.727 68.144 68.868 0.006 0.000 0.865 109 T HN 0.466 nan 8.240 nan 0.000 0.435 110 G N 1.230 110.054 108.800 0.040 0.000 2.459 110 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 110 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 110 G C 1.708 176.697 174.900 0.147 0.000 1.183 110 G CA 1.094 46.249 45.100 0.091 0.000 0.776 110 G HN 0.443 nan 8.290 nan 0.000 0.552 111 V N 1.678 121.597 119.914 0.009 0.000 2.407 111 V HA -0.104 4.015 4.120 -0.001 0.000 0.248 111 V C 3.322 179.454 176.094 0.064 0.000 1.055 111 V CA 1.848 64.100 62.300 -0.081 0.000 1.049 111 V CB -0.927 30.786 31.823 -0.184 0.000 0.662 111 V HN 0.484 nan 8.190 nan 0.000 0.455 112 A N 0.765 123.619 122.820 0.056 0.000 2.024 112 A HA -0.110 4.209 4.320 -0.001 0.000 0.220 112 A C 2.296 179.938 177.584 0.096 0.000 1.164 112 A CA 1.767 53.839 52.037 0.058 0.000 0.643 112 A CB -0.986 18.032 19.000 0.030 0.000 0.806 112 A HN 0.566 nan 8.150 nan 0.000 0.451 113 G N -1.996 106.889 108.800 0.141 0.000 2.679 113 G HA2 0.052 4.011 3.960 -0.001 0.000 0.212 113 G HA3 0.052 4.011 3.960 -0.001 0.000 0.212 113 G C 0.552 175.519 174.900 0.111 0.000 1.137 113 G CA 0.007 45.171 45.100 0.107 0.000 0.787 113 G HN 0.466 nan 8.290 nan 0.000 0.534 114 F N 1.990 121.919 119.950 -0.035 0.000 2.833 114 F HA 0.171 4.696 4.527 -0.003 0.000 0.327 114 F C 2.002 177.781 175.800 -0.036 0.000 1.184 114 F CA -0.517 57.462 58.000 -0.035 0.000 1.328 114 F CB 0.006 38.970 39.000 -0.060 0.000 1.440 114 F HN -0.047 nan 8.300 nan 0.000 0.569 115 T N -0.458 114.147 114.554 0.084 0.000 2.624 115 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 115 T C 1.988 176.706 174.700 0.029 0.000 1.041 115 T CA 1.751 63.877 62.100 0.044 0.000 1.159 115 T CB -0.119 68.757 68.868 0.013 0.000 0.863 115 T HN 0.382 nan 8.240 nan 0.000 0.434 116 N N 0.919 119.629 118.700 0.016 0.000 2.120 116 N HA -0.028 4.711 4.740 -0.001 0.000 0.188 116 N C 2.225 177.743 175.510 0.013 0.000 1.024 116 N CA 1.072 54.125 53.050 0.004 0.000 0.852 116 N CB -0.567 37.915 38.487 -0.009 0.000 1.003 116 N HN 0.285 nan 8.380 nan 0.000 0.424 117 S N 1.345 117.076 115.700 0.052 0.000 2.368 117 S HA 0.020 4.489 4.470 -0.001 0.000 0.225 117 S C 2.168 176.754 174.600 -0.023 0.000 1.030 117 S CA 0.607 58.830 58.200 0.039 0.000 0.999 117 S CB -0.254 63.027 63.200 0.135 0.000 0.844 117 S HN 0.238 nan 8.310 nan 0.000 0.459 118 L N 1.219 122.443 121.223 0.002 0.000 2.042 118 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 118 L C 2.724 179.576 176.870 -0.030 0.000 1.076 118 L CA 1.508 56.334 54.840 -0.024 0.000 0.749 118 L CB -0.512 41.553 42.059 0.010 0.000 0.893 118 L HN 0.284 nan 8.230 nan 0.000 0.432 119 R N 0.371 120.857 120.500 -0.023 0.000 2.092 119 R HA -0.155 4.184 4.340 -0.001 0.000 0.231 119 R C 2.233 178.492 176.300 -0.067 0.000 1.119 119 R CA 1.417 57.495 56.100 -0.037 0.000 0.970 119 R CB -0.160 30.123 30.300 -0.028 0.000 0.864 119 R HN 0.298 nan 8.270 nan 0.000 0.440 120 M N 0.468 120.025 119.600 -0.071 0.000 2.175 120 M HA -0.106 4.373 4.480 -0.001 0.000 0.264 120 M C 2.169 178.374 176.300 -0.159 0.000 1.063 120 M CA 1.414 56.649 55.300 -0.108 0.000 1.119 120 M CB -0.056 32.496 32.600 -0.079 0.000 1.377 120 M HN 0.175 nan 8.290 nan 0.000 0.415 121 L N -0.458 120.699 121.223 -0.111 0.000 2.093 121 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 121 L C 2.579 179.385 176.870 -0.107 0.000 1.085 121 L CA 1.306 56.104 54.840 -0.070 0.000 0.755 121 L CB -0.614 41.422 42.059 -0.039 0.000 0.904 121 L HN 0.380 nan 8.230 nan 0.000 0.435 122 Q N -0.028 119.727 119.800 -0.075 0.000 2.170 122 Q HA -0.247 4.092 4.340 -0.001 0.000 0.203 122 Q C 2.001 177.923 176.000 -0.129 0.000 0.976 122 Q CA 1.464 57.231 55.803 -0.059 0.000 0.858 122 Q CB 0.104 28.821 28.738 -0.035 0.000 0.907 122 Q HN 0.529 nan 8.270 nan 0.000 0.433 123 Q N -0.223 119.464 119.800 -0.187 0.000 2.444 123 Q HA 0.009 4.348 4.340 -0.001 0.000 0.206 123 Q C -0.475 175.294 176.000 -0.386 0.000 0.948 123 Q CA 0.247 55.918 55.803 -0.220 0.000 0.946 123 Q CB 0.439 29.069 28.738 -0.180 0.000 1.027 123 Q HN 0.205 nan 8.270 nan 0.000 0.513 124 K N 0.351 120.357 120.400 -0.658 0.000 3.117 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.269 124 K C -0.754 175.055 176.600 -1.318 0.000 1.098 124 K CA 0.527 55.973 56.287 -1.402 0.000 0.785 124 K CB -1.398 30.568 32.500 -0.889 0.000 1.242 124 K HN 0.261 nan 8.250 nan 0.000 0.491 125 R N 0.371 120.394 120.500 -0.795 0.000 3.171 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.241 125 R C 0.702 176.844 176.300 -0.264 0.000 1.421 125 R CA -0.374 55.462 56.100 -0.440 0.000 1.444 125 R CB -0.156 30.001 30.300 -0.238 0.000 1.247 125 R HN 0.285 nan 8.270 nan 0.000 0.636 126 W N 0.888 122.187 121.300 -0.001 0.000 2.333 126 W HA -0.201 4.459 4.660 0.000 0.000 0.316 126 W C 1.214 177.744 176.519 0.018 0.000 1.215 126 W CA 0.539 57.893 57.345 0.014 0.000 1.278 126 W CB -0.101 29.378 29.460 0.031 0.000 1.154 126 W HN 0.356 nan 8.180 nan 0.000 0.486 127 D N 0.180 120.710 120.400 0.217 0.000 2.144 127 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 127 D C 1.767 178.115 176.300 0.080 0.000 0.978 127 D CA 1.493 55.572 54.000 0.131 0.000 0.833 127 D CB -0.568 40.288 40.800 0.093 0.000 0.961 127 D HN 0.334 nan 8.370 nan 0.000 0.470 128 E N 0.615 120.840 120.200 0.042 0.000 2.072 128 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 128 E C 2.093 178.708 176.600 0.024 0.000 0.985 128 E CA 0.978 57.386 56.400 0.014 0.000 0.801 128 E CB -0.066 29.620 29.700 -0.022 0.000 0.750 128 E HN 0.208 nan 8.360 nan 0.000 0.452 129 A N 1.500 124.342 122.820 0.037 0.000 1.930 129 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 129 A C 2.382 180.011 177.584 0.074 0.000 1.175 129 A CA 1.478 53.537 52.037 0.035 0.000 0.627 129 A CB -0.560 18.456 19.000 0.026 0.000 0.815 129 A HN 0.280 nan 8.150 nan 0.000 0.443 130 A N -0.571 122.317 122.820 0.113 0.000 1.933 130 A HA 0.005 4.324 4.320 -0.001 0.000 0.218 130 A C 2.221 179.846 177.584 0.069 0.000 1.175 130 A CA 1.752 53.867 52.037 0.130 0.000 0.628 130 A CB -0.830 18.256 19.000 0.144 0.000 0.814 130 A HN 0.352 nan 8.150 nan 0.000 0.444 131 V N 0.981 120.917 119.914 0.037 0.000 2.307 131 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 131 V C 2.497 178.585 176.094 -0.009 0.000 1.045 131 V CA 2.097 64.392 62.300 -0.009 0.000 1.024 131 V CB -0.862 30.957 31.823 -0.006 0.000 0.651 131 V HN 0.741 nan 8.190 nan 0.000 0.449 132 N N 0.135 118.849 118.700 0.023 0.000 2.166 132 N HA -0.134 4.605 4.740 -0.001 0.000 0.186 132 N C 1.899 177.470 175.510 0.101 0.000 1.019 132 N CA 1.354 54.425 53.050 0.036 0.000 0.856 132 N CB -0.062 38.447 38.487 0.037 0.000 0.993 132 N HN 0.420 nan 8.380 nan 0.000 0.426 133 L N 0.777 122.099 121.223 0.166 0.000 2.131 133 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 133 L C 2.485 179.553 176.870 0.330 0.000 1.092 133 L CA 1.066 56.123 54.840 0.361 0.000 0.759 133 L CB -0.348 41.947 42.059 0.393 0.000 0.903 133 L HN 0.176 nan 8.230 nan 0.000 0.435 134 A N -0.620 122.220 122.820 0.034 0.000 2.066 134 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 134 A C 1.298 178.738 177.584 -0.241 0.000 1.157 134 A CA 0.782 52.597 52.037 -0.371 0.000 0.670 134 A CB -0.220 18.339 19.000 -0.734 0.000 0.804 134 A HN 0.241 nan 8.150 nan 0.000 0.453 135 K N 1.863 122.230 120.400 -0.055 0.000 2.307 135 K HA 0.238 4.557 4.320 -0.001 0.000 0.240 135 K C -0.637 175.992 176.600 0.048 0.000 1.214 135 K CA 0.261 56.538 56.287 -0.017 0.000 1.149 135 K CB -0.201 32.284 32.500 -0.026 0.000 1.668 135 K HN 0.528 nan 8.250 nan 0.000 0.314 136 S N -0.941 114.844 115.700 0.142 0.000 2.565 136 S HA 0.277 4.746 4.470 -0.001 0.000 0.269 136 S C 0.550 175.300 174.600 0.250 0.000 1.153 136 S CA -1.140 57.170 58.200 0.184 0.000 0.835 136 S CB 2.044 65.471 63.200 0.377 0.000 1.122 136 S HN 0.502 nan 8.310 nan 0.000 0.462 137 R N -0.236 120.389 120.500 0.209 0.000 2.096 137 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 137 R C 1.866 178.351 176.300 0.308 0.000 1.127 137 R CA 2.005 58.231 56.100 0.209 0.000 0.968 137 R CB -0.472 29.926 30.300 0.164 0.000 0.861 137 R HN 0.796 nan 8.270 nan 0.000 0.440 138 W N 0.640 122.071 121.300 0.219 0.000 2.318 138 W HA -0.316 4.344 4.660 -0.000 0.000 0.313 138 W C 1.872 178.528 176.519 0.229 0.000 1.221 138 W CA 1.989 59.481 57.345 0.245 0.000 1.266 138 W CB -0.900 28.783 29.460 0.371 0.000 1.150 138 W HN 0.212 nan 8.180 nan 0.000 0.496 139 Y N 1.427 121.742 120.300 0.024 0.000 2.200 139 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 139 Y C 2.154 177.972 175.900 -0.137 0.000 1.137 139 Y CA 2.652 60.595 58.100 -0.262 0.000 1.163 139 Y CB -0.936 37.472 38.460 -0.087 0.000 0.988 139 Y HN 0.009 nan 8.280 nan 0.000 0.518 140 N N -0.570 118.216 118.700 0.144 0.000 2.244 140 N HA -0.173 4.566 4.740 -0.001 0.000 0.183 140 N C 1.654 177.133 175.510 -0.052 0.000 1.016 140 N CA 1.341 54.416 53.050 0.041 0.000 0.866 140 N CB -0.045 38.512 38.487 0.117 0.000 0.980 140 N HN 0.359 nan 8.380 nan 0.000 0.430 141 Q N -0.503 119.286 119.800 -0.018 0.000 2.123 141 Q HA 0.051 4.390 4.340 -0.001 0.000 0.196 141 Q C 0.482 176.433 176.000 -0.082 0.000 0.958 141 Q CA 1.075 56.865 55.803 -0.022 0.000 0.841 141 Q CB -0.003 28.762 28.738 0.045 0.000 0.915 141 Q HN 0.421 nan 8.270 nan 0.000 0.455 142 T N -1.695 112.767 114.554 -0.154 0.000 3.401 142 T HA 0.310 4.659 4.350 -0.001 0.000 0.341 142 T C -2.367 172.109 174.700 -0.373 0.000 1.674 142 T CA -1.608 60.376 62.100 -0.192 0.000 1.600 142 T CB 1.330 70.145 68.868 -0.089 0.000 0.974 142 T HN -0.111 nan 8.240 nan 0.000 0.672 143 P HA -0.055 nan 4.420 nan 0.000 0.217 143 P C 1.270 178.290 177.300 -0.467 0.000 1.150 143 P CA 0.979 63.673 63.100 -0.677 0.000 0.832 143 P CB 0.210 31.518 31.700 -0.654 0.000 0.787 144 N N -0.278 118.248 118.700 -0.290 0.000 2.216 144 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 144 N C 1.966 177.366 175.510 -0.184 0.000 1.017 144 N CA 0.833 53.758 53.050 -0.207 0.000 0.861 144 N CB -0.582 37.818 38.487 -0.145 0.000 0.986 144 N HN 0.196 nan 8.380 nan 0.000 0.428 145 R N 0.890 121.290 120.500 -0.167 0.000 2.073 145 R HA 0.069 4.408 4.340 -0.001 0.000 0.229 145 R C 2.005 178.236 176.300 -0.115 0.000 1.120 145 R CA 1.207 57.259 56.100 -0.080 0.000 0.967 145 R CB -0.173 30.135 30.300 0.014 0.000 0.862 145 R HN 0.103 nan 8.270 nan 0.000 0.436 146 A N 1.459 124.046 122.820 -0.388 0.000 1.883 146 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 146 A C 1.994 179.445 177.584 -0.222 0.000 1.186 146 A CA 1.708 53.323 52.037 -0.704 0.000 0.624 146 A CB -0.402 17.801 19.000 -1.327 0.000 0.822 146 A HN 0.375 nan 8.150 nan 0.000 0.444 147 K N -0.696 119.616 120.400 -0.146 0.000 2.103 147 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 147 K C 2.320 178.919 176.600 -0.002 0.000 1.048 147 K CA 1.445 57.733 56.287 0.001 0.000 0.930 147 K CB -0.186 32.290 32.500 -0.041 0.000 0.716 147 K HN 0.411 nan 8.250 nan 0.000 0.444 148 R N 0.102 120.562 120.500 -0.067 0.000 2.081 148 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 148 R C 2.579 178.927 176.300 0.080 0.000 1.131 148 R CA 1.303 57.334 56.100 -0.115 0.000 0.960 148 R CB -0.668 29.402 30.300 -0.384 0.000 0.856 148 R HN 0.279 nan 8.270 nan 0.000 0.436 149 C N 0.720 120.128 119.300 0.181 0.000 2.446 149 C HA -0.030 4.430 4.460 -0.001 0.000 0.277 149 C C 2.569 177.693 174.990 0.222 0.000 1.275 149 C CA 0.504 59.660 59.018 0.231 0.000 1.727 149 C CB -0.828 27.183 27.740 0.453 0.000 2.010 149 C HN 0.409 nan 8.230 nan 0.000 0.486 150 I N 0.256 121.020 120.570 0.323 0.000 2.226 150 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 150 I C 2.548 178.805 176.117 0.234 0.000 1.100 150 I CA 1.953 63.477 61.300 0.374 0.000 1.374 150 I CB -0.716 37.465 38.000 0.302 0.000 1.057 150 I HN 0.323 nan 8.210 nan 0.000 0.413 151 T N -0.012 114.618 114.554 0.126 0.000 2.788 151 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 151 T C 1.884 176.593 174.700 0.015 0.000 1.044 151 T CA 1.935 64.073 62.100 0.064 0.000 1.139 151 T CB -0.304 68.580 68.868 0.028 0.000 0.867 151 T HN 0.392 nan 8.240 nan 0.000 0.454 152 T N 1.374 115.921 114.554 -0.010 0.000 2.777 152 T HA 0.019 4.369 4.350 -0.001 0.000 0.266 152 T C 1.598 176.161 174.700 -0.229 0.000 1.040 152 T CA 1.002 63.003 62.100 -0.164 0.000 1.141 152 T CB -0.515 68.227 68.868 -0.210 0.000 0.868 152 T HN 0.393 nan 8.240 nan 0.000 0.444 153 F N 0.908 120.801 119.950 -0.096 0.000 2.186 153 F HA 0.030 4.557 4.527 -0.001 0.000 0.299 153 F C 2.800 178.468 175.800 -0.220 0.000 1.090 153 F CA 0.658 58.570 58.000 -0.147 0.000 1.307 153 F CB -0.059 38.965 39.000 0.039 0.000 1.019 153 F HN -0.045 nan 8.300 nan 0.000 0.489 154 R N 0.144 120.717 120.500 0.121 0.000 2.066 154 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 154 R C 2.188 178.411 176.300 -0.128 0.000 1.131 154 R CA 2.019 58.161 56.100 0.070 0.000 0.955 154 R CB -0.386 29.981 30.300 0.112 0.000 0.851 154 R HN 0.333 nan 8.270 nan 0.000 0.432 155 T N -4.404 110.052 114.554 -0.163 0.000 3.037 155 T HA 0.179 4.528 4.350 -0.001 0.000 0.252 155 T C 1.286 175.805 174.700 -0.302 0.000 1.073 155 T CA 0.523 62.509 62.100 -0.190 0.000 1.091 155 T CB 0.648 69.452 68.868 -0.108 0.000 0.935 155 T HN 0.384 nan 8.240 nan 0.000 0.488 156 G N 1.845 110.405 108.800 -0.400 0.000 2.179 156 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.257 156 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.257 156 G C 0.236 174.903 174.900 -0.387 0.000 1.010 156 G CA 0.828 45.662 45.100 -0.443 0.000 0.736 156 G HN 1.244 nan 8.290 nan 0.000 0.513 157 T N -4.879 109.474 114.554 -0.334 0.000 2.888 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.288 157 T C 0.385 174.911 174.700 -0.291 0.000 1.063 157 T CA -0.488 61.441 62.100 -0.285 0.000 1.010 157 T CB 1.272 70.079 68.868 -0.102 0.000 1.214 157 T HN 0.277 nan 8.240 nan 0.000 0.533 158 W N 0.295 121.593 121.300 -0.002 0.000 3.330 158 W HA 0.238 4.898 4.660 -0.001 0.000 0.348 158 W C 0.876 177.452 176.519 0.096 0.000 1.205 158 W CA -0.577 56.801 57.345 0.055 0.000 1.841 158 W CB 0.048 29.523 29.460 0.025 0.000 1.084 158 W HN 0.718 nan 8.180 nan 0.000 0.665 159 D N 0.884 121.405 120.400 0.203 0.000 2.203 159 D HA -0.234 4.405 4.640 -0.001 0.000 0.199 159 D C 2.180 178.545 176.300 0.107 0.000 0.997 159 D CA 1.743 55.823 54.000 0.134 0.000 0.863 159 D CB -0.539 40.298 40.800 0.062 0.000 0.928 159 D HN 0.225 nan 8.370 nan 0.000 0.458 160 A N -0.631 122.248 122.820 0.098 0.000 2.119 160 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 160 A C 1.342 178.808 177.584 -0.196 0.000 1.153 160 A CA 0.712 52.707 52.037 -0.070 0.000 0.692 160 A CB -0.476 18.437 19.000 -0.146 0.000 0.799 160 A HN 0.276 nan 8.150 nan 0.000 0.458 161 Y N -0.390 119.974 120.300 0.106 0.000 2.467 161 Y HA 0.252 4.801 4.550 -0.002 0.000 0.250 161 Y C 0.917 176.844 175.900 0.045 0.000 1.155 161 Y CA -0.005 58.144 58.100 0.083 0.000 1.249 161 Y CB 0.355 38.890 38.460 0.124 0.000 1.146 161 Y HN 0.129 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.496 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543