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 108l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKIELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI 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 0.000 175.759 176.300 -0.901 0.000 1.140 1 M CA 0.000 54.781 55.300 -0.865 0.000 0.988 1 M CB 0.000 31.744 32.600 -1.427 0.000 1.302 2 N N 2.019 120.297 118.700 -0.703 0.000 2.853 2 N HA 0.480 5.220 4.740 -0.001 0.000 0.258 2 N C -0.091 175.265 175.510 -0.256 0.000 1.444 2 N CA -0.726 52.117 53.050 -0.345 0.000 0.837 2 N CB 0.362 38.803 38.487 -0.076 0.000 1.489 2 N HN 0.646 nan 8.380 nan 0.000 0.529 3 I N -0.253 120.267 120.570 -0.083 0.000 2.248 3 I HA -0.076 4.093 4.170 -0.001 0.000 0.248 3 I C 1.121 177.081 176.117 -0.262 0.000 1.107 3 I CA 1.488 62.682 61.300 -0.175 0.000 1.373 3 I CB -0.540 37.319 38.000 -0.233 0.000 1.055 3 I HN 0.608 nan 8.210 nan 0.000 0.418 4 F N 0.897 120.772 119.950 -0.126 0.000 2.113 4 F HA -0.151 4.375 4.527 -0.001 0.000 0.297 4 F C 2.495 178.332 175.800 0.063 0.000 1.103 4 F CA 1.793 59.771 58.000 -0.037 0.000 1.248 4 F CB -0.761 38.197 39.000 -0.070 0.000 0.999 4 F HN 0.102 nan 8.300 nan 0.000 0.475 5 E N -0.145 120.118 120.200 0.104 0.000 2.153 5 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 5 E C 2.170 178.703 176.600 -0.111 0.000 0.988 5 E CA 1.194 57.581 56.400 -0.021 0.000 0.811 5 E CB -0.266 29.352 29.700 -0.136 0.000 0.746 5 E HN 0.442 nan 8.360 nan 0.000 0.466 6 M N 0.647 120.105 119.600 -0.236 0.000 2.077 6 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 6 M C 2.101 178.304 176.300 -0.161 0.000 1.070 6 M CA 1.518 56.591 55.300 -0.379 0.000 1.125 6 M CB 0.020 32.343 32.600 -0.462 0.000 1.339 6 M HN 0.125 nan 8.290 nan 0.000 0.409 7 L N -0.183 120.977 121.223 -0.105 0.000 2.201 7 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 7 L C 2.586 179.406 176.870 -0.084 0.000 1.105 7 L CA 0.947 55.729 54.840 -0.096 0.000 0.775 7 L CB -0.579 41.358 42.059 -0.203 0.000 0.913 7 L HN 0.345 nan 8.230 nan 0.000 0.440 8 R N 0.790 121.269 120.500 -0.036 0.000 2.115 8 R HA -0.124 4.215 4.340 -0.001 0.000 0.230 8 R C 1.989 178.255 176.300 -0.057 0.000 1.111 8 R CA 1.514 57.536 56.100 -0.130 0.000 0.976 8 R CB -0.413 29.859 30.300 -0.048 0.000 0.870 8 R HN 0.267 nan 8.270 nan 0.000 0.445 9 I N 0.391 120.968 120.570 0.010 0.000 2.286 9 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 9 I C 1.382 177.550 176.117 0.084 0.000 1.104 9 I CA 1.429 62.769 61.300 0.067 0.000 1.397 9 I CB -0.218 37.884 38.000 0.170 0.000 1.072 9 I HN 0.181 nan 8.210 nan 0.000 0.417 10 D N 0.373 120.843 120.400 0.117 0.000 2.183 10 D HA -0.126 4.514 4.640 -0.001 0.000 0.203 10 D C 2.016 178.365 176.300 0.082 0.000 0.969 10 D CA 1.067 55.142 54.000 0.126 0.000 0.842 10 D CB 0.004 40.912 40.800 0.180 0.000 0.957 10 D HN 0.361 nan 8.370 nan 0.000 0.484 11 E N -0.119 120.104 120.200 0.038 0.000 2.340 11 E HA 0.225 4.574 4.350 -0.001 0.000 0.198 11 E C 1.393 177.998 176.600 0.008 0.000 0.961 11 E CA 0.484 56.920 56.400 0.060 0.000 0.905 11 E CB 0.896 30.636 29.700 0.066 0.000 0.884 11 E HN 0.177 nan 8.360 nan 0.000 0.491 12 G N 1.696 110.468 108.800 -0.047 0.000 2.693 12 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.226 12 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.226 12 G C -0.862 173.976 174.900 -0.103 0.000 1.354 12 G CA -0.083 44.971 45.100 -0.077 0.000 0.873 12 G HN 0.206 nan 8.290 nan 0.000 0.562 13 L N -0.307 120.853 121.223 -0.105 0.000 2.470 13 L HA 0.886 5.225 4.340 -0.001 0.000 0.268 13 L C -0.207 176.608 176.870 -0.092 0.000 0.964 13 L CA -0.629 54.160 54.840 -0.085 0.000 0.839 13 L CB 1.811 43.825 42.059 -0.076 0.000 1.276 13 L HN 0.831 nan 8.230 nan 0.000 0.403 14 R N 5.476 125.946 120.500 -0.051 0.000 2.575 14 R HA 0.489 4.828 4.340 -0.001 0.000 0.293 14 R C -0.148 176.200 176.300 0.081 0.000 0.983 14 R CA -0.719 55.352 56.100 -0.048 0.000 0.887 14 R CB 1.873 32.017 30.300 -0.261 0.000 1.184 14 R HN 0.719 nan 8.270 nan 0.000 0.445 15 L N 1.190 122.449 121.223 0.059 0.000 2.592 15 L HA 0.209 4.548 4.340 -0.001 0.000 0.227 15 L C 0.399 177.325 176.870 0.092 0.000 1.127 15 L CA 0.298 55.181 54.840 0.072 0.000 0.884 15 L CB -0.154 41.929 42.059 0.040 0.000 1.065 15 L HN 0.340 nan 8.230 nan 0.000 0.457 16 K N 0.790 121.264 120.400 0.125 0.000 2.318 16 K HA 0.456 4.776 4.320 -0.001 0.000 0.249 16 K C -0.375 176.353 176.600 0.214 0.000 0.942 16 K CA -0.576 55.788 56.287 0.129 0.000 0.808 16 K CB 1.469 34.027 32.500 0.095 0.000 1.189 16 K HN -0.122 nan 8.250 nan 0.000 0.428 17 I N 4.980 125.646 120.570 0.160 0.000 2.845 17 I HA -0.026 4.143 4.170 -0.001 0.000 0.296 17 I C -0.196 176.087 176.117 0.276 0.000 1.216 17 I CA 0.668 62.067 61.300 0.165 0.000 1.438 17 I CB -0.093 37.946 38.000 0.066 0.000 1.342 17 I HN 0.663 nan 8.210 nan 0.000 0.577 18 Y N 4.039 124.447 120.300 0.179 0.000 2.689 18 Y HA 0.624 5.174 4.550 -0.001 0.000 0.333 18 Y C -1.240 174.752 175.900 0.152 0.000 1.190 18 Y CA -1.598 56.593 58.100 0.151 0.000 1.063 18 Y CB 0.899 39.412 38.460 0.088 0.000 1.294 18 Y HN 0.250 nan 8.280 nan 0.000 0.466 19 K N 2.198 122.691 120.400 0.156 0.000 2.156 19 K HA 0.217 4.536 4.320 -0.001 0.000 0.271 19 K C -0.830 175.813 176.600 0.072 0.000 0.995 19 K CA -0.799 55.455 56.287 -0.055 0.000 0.890 19 K CB 1.157 33.583 32.500 -0.124 0.000 1.073 19 K HN 0.854 nan 8.250 nan 0.000 0.454 20 D N 0.573 120.947 120.400 -0.042 0.000 2.398 20 D HA -0.080 4.559 4.640 -0.001 0.000 0.264 20 D C 1.147 177.465 176.300 0.030 0.000 1.263 20 D CA -0.128 53.924 54.000 0.087 0.000 1.037 20 D CB 0.010 40.858 40.800 0.079 0.000 1.101 20 D HN 0.564 nan 8.370 nan 0.000 0.551 21 T N -3.190 111.393 114.554 0.048 0.000 2.962 21 T HA -0.103 4.247 4.350 -0.001 0.000 0.270 21 T C 1.049 175.703 174.700 -0.078 0.000 1.088 21 T CA 0.774 62.875 62.100 0.002 0.000 1.127 21 T CB -0.216 68.670 68.868 0.030 0.000 0.883 21 T HN 0.376 nan 8.240 nan 0.000 0.493 22 E N 0.902 121.008 120.200 -0.158 0.000 2.479 22 E HA 0.239 4.588 4.350 -0.001 0.000 0.193 22 E C 1.613 177.851 176.600 -0.605 0.000 1.049 22 E CA 0.568 56.754 56.400 -0.358 0.000 0.870 22 E CB 0.120 29.578 29.700 -0.402 0.000 0.944 22 E HN 0.746 nan 8.360 nan 0.000 0.492 23 G N 1.114 109.652 108.800 -0.437 0.000 2.141 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G C -0.293 174.335 174.900 -0.453 0.000 0.984 23 G CA -0.108 44.749 45.100 -0.404 0.000 0.660 23 G HN 0.131 nan 8.290 nan 0.000 0.525 24 Y N -0.289 119.890 120.300 -0.203 0.000 2.320 24 Y HA 0.637 5.186 4.550 -0.001 0.000 0.324 24 Y C 0.750 176.477 175.900 -0.288 0.000 1.190 24 Y CA -1.943 56.010 58.100 -0.246 0.000 1.215 24 Y CB 0.448 38.834 38.460 -0.124 0.000 1.221 24 Y HN 0.153 nan 8.280 nan 0.000 0.486 25 Y N 1.406 121.752 120.300 0.076 0.000 2.544 25 Y HA 0.261 4.810 4.550 -0.001 0.000 0.330 25 Y C 0.639 176.451 175.900 -0.147 0.000 1.136 25 Y CA 0.166 58.229 58.100 -0.061 0.000 1.417 25 Y CB 0.120 38.566 38.460 -0.023 0.000 1.229 25 Y HN 0.528 nan 8.280 nan 0.000 0.532 26 T N 4.374 118.822 114.554 -0.177 0.000 2.841 26 T HA 0.731 5.080 4.350 -0.001 0.000 0.296 26 T C -1.281 173.203 174.700 -0.360 0.000 1.166 26 T CA -0.727 61.169 62.100 -0.341 0.000 1.007 26 T CB 2.143 70.647 68.868 -0.607 0.000 1.253 26 T HN 0.497 nan 8.240 nan 0.000 0.511 27 I N -0.569 119.972 120.570 -0.048 0.000 3.066 27 I HA 0.568 4.737 4.170 -0.001 0.000 0.307 27 I C 0.470 176.779 176.117 0.321 0.000 1.366 27 I CA 0.396 61.820 61.300 0.206 0.000 0.972 27 I CB 1.622 39.718 38.000 0.160 0.000 1.307 27 I HN 0.944 nan 8.210 nan 0.000 0.470 28 G N 4.536 113.518 108.800 0.302 0.000 2.531 28 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.274 28 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.274 28 G C -0.128 174.878 174.900 0.177 0.000 1.159 28 G CA 0.267 45.483 45.100 0.195 0.000 0.969 28 G HN 0.766 nan 8.290 nan 0.000 0.554 29 I N 2.717 123.349 120.570 0.102 0.000 2.325 29 I HA 0.468 4.637 4.170 -0.001 0.000 0.285 29 I C 1.420 177.677 176.117 0.233 0.000 1.128 29 I CA 0.760 62.037 61.300 -0.039 0.000 1.261 29 I CB 0.143 37.783 38.000 -0.601 0.000 1.529 29 I HN 1.812 nan 8.210 nan 0.000 0.557 30 G N 2.826 111.826 108.800 0.332 0.000 2.221 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.265 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.265 30 G C 0.142 175.220 174.900 0.297 0.000 1.041 30 G CA 0.016 45.355 45.100 0.397 0.000 0.807 30 G HN 0.754 nan 8.290 nan 0.000 0.502 31 H N -0.321 118.855 119.070 0.177 0.000 2.911 31 H HA 0.520 5.075 4.556 -0.001 0.000 0.273 31 H C 0.710 176.042 175.328 0.006 0.000 1.157 31 H CA -0.799 55.295 56.048 0.076 0.000 1.402 31 H CB 0.337 30.162 29.762 0.106 0.000 1.463 31 H HN 0.392 nan 8.280 nan 0.000 0.475 32 L N 5.510 126.472 121.223 -0.436 0.000 2.455 32 L HA 0.054 4.394 4.340 -0.001 0.000 0.272 32 L C -0.157 176.506 176.870 -0.345 0.000 1.174 32 L CA 0.497 55.152 54.840 -0.308 0.000 0.869 32 L CB 0.278 42.185 42.059 -0.253 0.000 1.130 32 L HN 0.848 nan 8.230 nan 0.000 0.474 33 L N 2.952 124.099 121.223 -0.127 0.000 2.189 33 L HA 0.260 4.599 4.340 -0.001 0.000 0.199 33 L C 0.845 177.687 176.870 -0.047 0.000 1.074 33 L CA 0.793 55.612 54.840 -0.035 0.000 0.783 33 L CB -0.068 42.020 42.059 0.049 0.000 0.955 33 L HN 0.796 nan 8.230 nan 0.000 0.460 34 T N -1.994 112.543 114.554 -0.029 0.000 2.830 34 T HA 0.218 4.567 4.350 -0.001 0.000 0.322 34 T C -0.369 174.266 174.700 -0.109 0.000 1.501 34 T CA -0.647 61.420 62.100 -0.055 0.000 1.036 34 T CB 1.628 70.504 68.868 0.012 0.000 1.379 34 T HN -0.015 nan 8.240 nan 0.000 0.493 35 K N 0.982 121.241 120.400 -0.236 0.000 2.393 35 K HA 0.180 4.499 4.320 -0.001 0.000 0.193 35 K C 0.972 177.539 176.600 -0.054 0.000 1.026 35 K CA -0.051 55.968 56.287 -0.446 0.000 1.064 35 K CB 0.364 32.483 32.500 -0.634 0.000 0.833 35 K HN 0.504 nan 8.250 nan 0.000 0.521 36 S N 2.012 117.723 115.700 0.019 0.000 2.572 36 S HA 0.082 4.551 4.470 -0.001 0.000 0.279 36 S C -1.817 172.906 174.600 0.205 0.000 1.341 36 S CA -1.218 57.037 58.200 0.091 0.000 1.043 36 S CB 0.765 64.001 63.200 0.060 0.000 0.887 36 S HN -0.071 nan 8.310 nan 0.000 0.516 37 P HA 0.100 nan 4.420 nan 0.000 0.241 37 P C 0.073 177.569 177.300 0.326 0.000 1.191 37 P CA 0.233 63.467 63.100 0.223 0.000 0.771 37 P CB 0.003 31.779 31.700 0.126 0.000 0.929 38 S N 0.340 116.172 115.700 0.220 0.000 2.489 38 S HA 0.180 4.650 4.470 -0.001 0.000 0.277 38 S C 1.033 175.613 174.600 -0.034 0.000 1.230 38 S CA -0.689 57.580 58.200 0.115 0.000 1.053 38 S CB 0.130 63.357 63.200 0.045 0.000 0.955 38 S HN -0.111 nan 8.310 nan 0.000 0.488 39 L N 5.959 127.073 121.223 -0.181 0.000 2.201 39 L HA 0.042 4.381 4.340 -0.001 0.000 0.212 39 L C 1.819 178.490 176.870 -0.331 0.000 1.105 39 L CA 1.725 56.210 54.840 -0.592 0.000 0.775 39 L CB -0.631 41.208 42.059 -0.368 0.000 0.913 39 L HN 0.660 nan 8.230 nan 0.000 0.440 40 N N 0.190 118.794 118.700 -0.161 0.000 2.171 40 N HA -0.073 4.666 4.740 -0.001 0.000 0.184 40 N C 1.848 177.303 175.510 -0.093 0.000 1.021 40 N CA 1.408 54.395 53.050 -0.105 0.000 0.854 40 N CB -0.288 38.166 38.487 -0.055 0.000 0.994 40 N HN 0.502 nan 8.380 nan 0.000 0.426 41 A N 0.962 123.738 122.820 -0.074 0.000 1.972 41 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 41 A C 2.319 179.865 177.584 -0.064 0.000 1.169 41 A CA 1.808 53.818 52.037 -0.046 0.000 0.635 41 A CB -0.558 18.435 19.000 -0.012 0.000 0.810 41 A HN 0.325 nan 8.150 nan 0.000 0.446 42 A N -0.255 122.483 122.820 -0.137 0.000 1.897 42 A HA -0.091 4.228 4.320 -0.001 0.000 0.215 42 A C 2.086 179.605 177.584 -0.107 0.000 1.181 42 A CA 1.701 53.652 52.037 -0.144 0.000 0.620 42 A CB -0.361 18.425 19.000 -0.357 0.000 0.821 42 A HN 0.506 nan 8.150 nan 0.000 0.443 43 K N -0.378 119.944 120.400 -0.130 0.000 2.097 43 K HA -0.031 4.288 4.320 -0.001 0.000 0.206 43 K C 1.698 178.273 176.600 -0.042 0.000 1.049 43 K CA 1.453 57.694 56.287 -0.078 0.000 0.933 43 K CB -0.331 32.122 32.500 -0.079 0.000 0.717 43 K HN 0.527 nan 8.250 nan 0.000 0.442 44 I N 1.103 121.648 120.570 -0.041 0.000 2.226 44 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 44 I C 2.231 178.341 176.117 -0.011 0.000 1.100 44 I CA 1.118 62.404 61.300 -0.023 0.000 1.374 44 I CB -0.113 37.873 38.000 -0.022 0.000 1.057 44 I HN 0.152 nan 8.210 nan 0.000 0.413 45 E N 0.406 120.601 120.200 -0.009 0.000 2.077 45 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 45 E C 2.111 178.727 176.600 0.027 0.000 0.989 45 E CA 1.112 57.519 56.400 0.011 0.000 0.800 45 E CB -0.435 29.275 29.700 0.016 0.000 0.746 45 E HN 0.325 nan 8.360 nan 0.000 0.452 46 L N 1.861 123.095 121.223 0.019 0.000 2.017 46 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 46 L C 1.556 178.432 176.870 0.011 0.000 1.073 46 L CA 1.969 56.824 54.840 0.026 0.000 0.745 46 L CB -0.521 41.549 42.059 0.018 0.000 0.894 46 L HN -0.099 nan 8.230 nan 0.000 0.432 47 D N -0.358 120.043 120.400 0.002 0.000 2.117 47 D HA -0.222 4.418 4.640 -0.001 0.000 0.197 47 D C 2.138 178.438 176.300 0.001 0.000 0.987 47 D CA 1.432 55.432 54.000 -0.001 0.000 0.829 47 D CB -0.114 40.683 40.800 -0.005 0.000 0.961 47 D HN 0.425 nan 8.370 nan 0.000 0.460 48 K N 0.579 120.981 120.400 0.003 0.000 2.097 48 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 48 K C 1.937 178.541 176.600 0.007 0.000 1.049 48 K CA 1.239 57.529 56.287 0.005 0.000 0.933 48 K CB -0.013 32.492 32.500 0.008 0.000 0.717 48 K HN 0.029 nan 8.250 nan 0.000 0.442 49 A N 1.054 123.880 122.820 0.011 0.000 1.969 49 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 49 A C 1.925 179.495 177.584 -0.023 0.000 1.169 49 A CA 1.056 53.093 52.037 -0.001 0.000 0.635 49 A CB -0.246 18.755 19.000 0.001 0.000 0.810 49 A HN 0.300 nan 8.150 nan 0.000 0.445 50 I N -1.613 118.947 120.570 -0.017 0.000 2.867 50 I HA 0.120 4.289 4.170 -0.001 0.000 0.265 50 I C 1.773 177.885 176.117 -0.008 0.000 1.162 50 I CA 1.379 62.670 61.300 -0.015 0.000 1.471 50 I CB -1.423 36.572 38.000 -0.010 0.000 1.123 50 I HN 0.512 nan 8.210 nan 0.000 0.440 51 G N 2.887 111.684 108.800 -0.005 0.000 2.142 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.225 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.225 51 G C 0.320 175.218 174.900 -0.002 0.000 1.015 51 G CA 0.413 45.511 45.100 -0.003 0.000 0.716 51 G HN 0.612 nan 8.290 nan 0.000 0.508 52 R N -2.113 118.386 120.500 -0.002 0.000 2.712 52 R HA 0.498 4.838 4.340 -0.001 0.000 0.272 52 R C -1.124 175.176 176.300 -0.001 0.000 1.032 52 R CA -1.006 55.094 56.100 -0.001 0.000 0.874 52 R CB 0.231 30.531 30.300 -0.000 0.000 1.256 52 R HN 0.018 nan 8.270 nan 0.000 0.468 53 N N 0.598 119.297 118.700 -0.002 0.000 2.399 53 N HA 0.058 4.797 4.740 -0.001 0.000 0.259 53 N C 0.545 176.055 175.510 -0.001 0.000 1.160 53 N CA 0.339 53.388 53.050 -0.002 0.000 0.946 53 N CB 1.286 39.771 38.487 -0.003 0.000 1.156 53 N HN 0.678 nan 8.380 nan 0.000 0.489 54 T N -0.148 114.405 114.554 -0.001 0.000 3.037 54 T HA 0.080 4.429 4.350 -0.001 0.000 0.252 54 T C 0.833 175.535 174.700 0.002 0.000 1.073 54 T CA -0.109 61.993 62.100 0.002 0.000 1.091 54 T CB -0.050 68.821 68.868 0.006 0.000 0.935 54 T HN 0.483 nan 8.240 nan 0.000 0.488 55 N N 1.079 119.777 118.700 -0.003 0.000 2.747 55 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 55 N C 0.977 176.486 175.510 -0.002 0.000 1.107 55 N CA 1.426 54.474 53.050 -0.005 0.000 0.707 55 N CB -1.594 36.892 38.487 -0.002 0.000 1.054 55 N HN 1.134 nan 8.380 nan 0.000 0.555 56 G N -3.060 105.738 108.800 -0.002 0.000 2.184 56 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.264 56 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.264 56 G C -0.059 174.859 174.900 0.029 0.000 0.975 56 G CA 0.462 45.566 45.100 0.006 0.000 0.642 56 G HN 0.804 nan 8.290 nan 0.000 0.536 57 V N 1.752 121.682 119.914 0.025 0.000 2.656 57 V HA 0.790 4.909 4.120 -0.001 0.000 0.307 57 V C 0.471 176.583 176.094 0.029 0.000 1.051 57 V CA -0.359 61.961 62.300 0.033 0.000 0.893 57 V CB 1.862 33.702 31.823 0.027 0.000 0.999 57 V HN 0.721 nan 8.190 nan 0.000 0.426 58 I N 1.191 121.783 120.570 0.036 0.000 3.206 58 I HA 0.905 5.074 4.170 -0.001 0.000 0.313 58 I C 0.199 176.332 176.117 0.027 0.000 1.103 58 I CA -0.598 60.720 61.300 0.029 0.000 0.985 58 I CB 2.538 40.558 38.000 0.033 0.000 1.240 58 I HN 0.648 nan 8.210 nan 0.000 0.464 59 T N -1.254 113.313 114.554 0.022 0.000 2.897 59 T HA 0.321 4.670 4.350 -0.001 0.000 0.278 59 T C 0.774 175.488 174.700 0.023 0.000 0.981 59 T CA -0.504 61.608 62.100 0.019 0.000 0.973 59 T CB 1.749 70.625 68.868 0.013 0.000 1.092 59 T HN 0.906 nan 8.240 nan 0.000 0.543 60 K N 0.080 120.491 120.400 0.018 0.000 2.063 60 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 60 K C 1.412 178.029 176.600 0.028 0.000 1.048 60 K CA 1.920 58.219 56.287 0.020 0.000 0.928 60 K CB -0.394 32.113 32.500 0.012 0.000 0.713 60 K HN 0.596 nan 8.250 nan 0.000 0.442 61 D N 0.816 121.229 120.400 0.022 0.000 2.123 61 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 61 D C 1.727 178.045 176.300 0.031 0.000 0.992 61 D CA 1.268 55.282 54.000 0.023 0.000 0.833 61 D CB -0.081 40.727 40.800 0.013 0.000 0.954 61 D HN 0.399 nan 8.370 nan 0.000 0.455 62 E N 0.397 120.612 120.200 0.025 0.000 2.072 62 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 62 E C 2.110 178.731 176.600 0.035 0.000 0.985 62 E CA 0.928 57.341 56.400 0.022 0.000 0.801 62 E CB -0.036 29.673 29.700 0.014 0.000 0.750 62 E HN 0.197 nan 8.360 nan 0.000 0.452 63 A N 1.394 124.243 122.820 0.049 0.000 1.877 63 A HA -0.258 4.061 4.320 -0.001 0.000 0.216 63 A C 1.918 179.578 177.584 0.127 0.000 1.186 63 A CA 1.639 53.720 52.037 0.072 0.000 0.620 63 A CB -0.456 18.579 19.000 0.058 0.000 0.822 63 A HN 0.159 nan 8.150 nan 0.000 0.443 64 E N -0.717 119.560 120.200 0.128 0.000 2.204 64 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 64 E C 2.027 178.745 176.600 0.196 0.000 0.989 64 E CA 1.319 57.844 56.400 0.208 0.000 0.824 64 E CB -0.064 29.717 29.700 0.134 0.000 0.756 64 E HN 0.702 nan 8.360 nan 0.000 0.477 65 K N 0.970 121.437 120.400 0.112 0.000 2.062 65 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 65 K C 1.962 178.618 176.600 0.094 0.000 1.051 65 K CA 0.728 57.063 56.287 0.080 0.000 0.941 65 K CB 0.026 32.547 32.500 0.036 0.000 0.719 65 K HN 0.054 nan 8.250 nan 0.000 0.440 66 L N 0.309 121.575 121.223 0.072 0.000 2.083 66 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 66 L C 2.384 179.394 176.870 0.232 0.000 1.083 66 L CA 0.894 55.745 54.840 0.018 0.000 0.752 66 L CB -0.489 41.465 42.059 -0.176 0.000 0.899 66 L HN 0.226 nan 8.230 nan 0.000 0.433 67 F N 1.386 121.426 119.950 0.150 0.000 2.113 67 F HA -0.160 4.367 4.527 -0.001 0.000 0.297 67 F C 2.437 178.423 175.800 0.310 0.000 1.103 67 F CA 1.343 59.507 58.000 0.273 0.000 1.248 67 F CB -0.496 38.654 39.000 0.250 0.000 0.999 67 F HN 0.082 nan 8.300 nan 0.000 0.475 68 N N 0.606 119.447 118.700 0.235 0.000 2.104 68 N HA -0.216 4.524 4.740 -0.001 0.000 0.190 68 N C 1.840 177.427 175.510 0.128 0.000 1.024 68 N CA 1.727 54.871 53.050 0.157 0.000 0.853 68 N CB -0.532 38.007 38.487 0.085 0.000 1.008 68 N HN 0.533 nan 8.380 nan 0.000 0.424 69 Q N 0.219 120.093 119.800 0.124 0.000 2.079 69 Q HA -0.096 4.244 4.340 -0.001 0.000 0.200 69 Q C 1.120 177.188 176.000 0.113 0.000 0.974 69 Q CA 1.009 56.870 55.803 0.095 0.000 0.840 69 Q CB 0.014 28.796 28.738 0.073 0.000 0.898 69 Q HN 0.311 nan 8.270 nan 0.000 0.430 70 D N -0.119 120.394 120.400 0.189 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 70 D C 1.933 178.358 176.300 0.208 0.000 0.978 70 D CA 0.793 54.916 54.000 0.205 0.000 0.833 70 D CB -0.008 41.000 40.800 0.346 0.000 0.961 70 D HN 0.037 nan 8.370 nan 0.000 0.470 71 V N 0.860 120.859 119.914 0.142 0.000 2.307 71 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 71 V C 2.113 178.190 176.094 -0.030 0.000 1.045 71 V CA 1.821 64.093 62.300 -0.048 0.000 1.024 71 V CB -0.467 31.010 31.823 -0.577 0.000 0.651 71 V HN 0.101 nan 8.190 nan 0.000 0.449 72 D N 0.352 120.757 120.400 0.009 0.000 2.104 72 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 72 D C 2.104 178.405 176.300 0.002 0.000 0.994 72 D CA 1.627 55.635 54.000 0.015 0.000 0.830 72 D CB -0.159 40.665 40.800 0.040 0.000 0.959 72 D HN 0.370 nan 8.370 nan 0.000 0.452 73 A N 0.337 123.167 122.820 0.016 0.000 1.933 73 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 73 A C 2.356 179.930 177.584 -0.016 0.000 1.175 73 A CA 2.130 54.167 52.037 -0.000 0.000 0.628 73 A CB -1.056 17.947 19.000 0.004 0.000 0.814 73 A HN 0.337 nan 8.150 nan 0.000 0.444 74 A N -0.431 122.392 122.820 0.005 0.000 1.858 74 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 74 A C 2.238 179.795 177.584 -0.045 0.000 1.190 74 A CA 1.875 53.916 52.037 0.006 0.000 0.617 74 A CB -1.100 17.960 19.000 0.099 0.000 0.827 74 A HN 0.415 nan 8.150 nan 0.000 0.443 75 V N 0.021 119.897 119.914 -0.063 0.000 2.287 75 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 75 V C 2.657 178.653 176.094 -0.164 0.000 1.053 75 V CA 2.424 64.640 62.300 -0.140 0.000 1.027 75 V CB -0.859 30.899 31.823 -0.109 0.000 0.646 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N -0.043 120.400 120.500 -0.096 0.000 2.120 76 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 76 R C 2.433 178.684 176.300 -0.082 0.000 1.123 76 R CA 1.314 57.365 56.100 -0.082 0.000 0.975 76 R CB -0.719 29.554 30.300 -0.046 0.000 0.866 76 R HN 0.616 nan 8.270 nan 0.000 0.446 77 G N 0.756 109.513 108.800 -0.072 0.000 2.422 77 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.218 77 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.218 77 G C 1.408 176.262 174.900 -0.076 0.000 1.140 77 G CA 0.350 45.413 45.100 -0.061 0.000 0.775 77 G HN 0.161 nan 8.290 nan 0.000 0.545 78 I N 0.368 120.868 120.570 -0.116 0.000 2.202 78 I HA -0.097 4.072 4.170 -0.001 0.000 0.242 78 I C 2.524 178.550 176.117 -0.151 0.000 1.091 78 I CA 0.776 61.991 61.300 -0.142 0.000 1.368 78 I CB -0.093 37.752 38.000 -0.257 0.000 1.058 78 I HN 0.113 nan 8.210 nan 0.000 0.410 79 L N -0.170 120.937 121.223 -0.194 0.000 2.275 79 L HA -0.118 4.221 4.340 -0.001 0.000 0.215 79 L C 2.412 179.240 176.870 -0.071 0.000 1.119 79 L CA 0.926 55.682 54.840 -0.141 0.000 0.790 79 L CB -0.498 41.474 42.059 -0.144 0.000 0.919 79 L HN 0.167 nan 8.230 nan 0.000 0.443 80 R N -0.522 119.941 120.500 -0.062 0.000 2.254 80 R HA 0.061 4.400 4.340 -0.001 0.000 0.195 80 R C 0.729 177.012 176.300 -0.027 0.000 0.957 80 R CA -0.129 55.949 56.100 -0.038 0.000 1.024 80 R CB 0.156 30.435 30.300 -0.035 0.000 0.952 80 R HN 0.228 nan 8.270 nan 0.000 0.484 81 N N 0.648 119.330 118.700 -0.031 0.000 2.422 81 N HA 0.052 4.791 4.740 -0.001 0.000 0.264 81 N C 0.408 175.915 175.510 -0.005 0.000 1.063 81 N CA 0.113 53.153 53.050 -0.017 0.000 0.959 81 N CB 1.735 40.212 38.487 -0.018 0.000 1.087 81 N HN 0.047 nan 8.380 nan 0.000 0.483 82 A N 4.313 127.132 122.820 -0.001 0.000 2.070 82 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 82 A C 1.880 179.471 177.584 0.012 0.000 1.159 82 A CA 1.402 53.443 52.037 0.006 0.000 0.656 82 A CB 0.022 19.025 19.000 0.004 0.000 0.800 82 A HN 0.706 nan 8.150 nan 0.000 0.453 83 K N -0.698 119.710 120.400 0.013 0.000 2.211 83 K HA 0.283 4.602 4.320 -0.001 0.000 0.201 83 K C 1.631 178.249 176.600 0.029 0.000 1.052 83 K CA 0.506 56.805 56.287 0.020 0.000 0.973 83 K CB -0.095 32.417 32.500 0.021 0.000 0.766 83 K HN 0.453 nan 8.250 nan 0.000 0.466 84 L N 0.329 121.568 121.223 0.027 0.000 2.127 84 L HA 0.019 4.359 4.340 -0.001 0.000 0.203 84 L C 2.337 179.250 176.870 0.071 0.000 1.080 84 L CA 0.794 55.660 54.840 0.043 0.000 0.768 84 L CB -0.290 41.782 42.059 0.021 0.000 0.924 84 L HN 0.086 nan 8.230 nan 0.000 0.444 85 K N 0.635 121.060 120.400 0.043 0.000 2.020 85 K HA -0.191 4.128 4.320 -0.001 0.000 0.212 85 K C -0.528 176.139 176.600 0.111 0.000 1.050 85 K CA 1.930 58.254 56.287 0.061 0.000 0.929 85 K CB -0.815 31.699 32.500 0.024 0.000 0.714 85 K HN 0.176 nan 8.250 nan 0.000 0.443 86 P HA -0.124 nan 4.420 nan 0.000 0.217 86 P C 1.480 178.834 177.300 0.089 0.000 1.150 86 P CA 1.074 64.217 63.100 0.072 0.000 0.832 86 P CB -0.037 31.689 31.700 0.044 0.000 0.787 87 V N -0.961 119.012 119.914 0.098 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 87 V C 2.542 178.727 176.094 0.152 0.000 1.045 87 V CA 1.734 64.098 62.300 0.107 0.000 1.024 87 V CB -1.612 30.265 31.823 0.091 0.000 0.651 87 V HN -0.025 nan 8.190 nan 0.000 0.449 88 Y N 1.497 121.830 120.300 0.055 0.000 2.114 88 Y HA -0.295 4.253 4.550 -0.003 0.000 0.282 88 Y C 2.436 178.368 175.900 0.053 0.000 1.165 88 Y CA 2.201 60.335 58.100 0.057 0.000 1.148 88 Y CB -0.287 38.196 38.460 0.039 0.000 0.972 88 Y HN 0.306 nan 8.280 nan 0.000 0.504 89 D N -0.857 119.674 120.400 0.219 0.000 2.178 89 D HA -0.167 4.473 4.640 -0.001 0.000 0.201 89 D C 2.376 178.704 176.300 0.047 0.000 0.980 89 D CA 1.593 55.667 54.000 0.124 0.000 0.842 89 D CB -0.438 40.432 40.800 0.117 0.000 0.948 89 D HN 0.496 nan 8.370 nan 0.000 0.472 90 S N -0.521 115.211 115.700 0.054 0.000 2.489 90 S HA 0.006 4.475 4.470 -0.001 0.000 0.228 90 S C 1.066 175.702 174.600 0.060 0.000 0.995 90 S CA -0.078 58.153 58.200 0.052 0.000 0.934 90 S CB -0.182 63.053 63.200 0.057 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 3.060 124.294 121.223 0.019 0.000 2.421 91 L HA 0.365 4.705 4.340 -0.001 0.000 0.263 91 L C 0.624 177.451 176.870 -0.071 0.000 1.122 91 L CA -0.892 53.956 54.840 0.013 0.000 0.804 91 L CB 0.426 42.470 42.059 -0.025 0.000 1.150 91 L HN 0.379 nan 8.230 nan 0.000 0.457 92 D N 1.109 121.470 120.400 -0.066 0.000 2.398 92 D HA 0.107 4.746 4.640 -0.001 0.000 0.247 92 D C 0.776 176.976 176.300 -0.166 0.000 1.227 92 D CA -0.152 53.788 54.000 -0.101 0.000 0.980 92 D CB 1.390 42.129 40.800 -0.102 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.607 123.346 122.820 -0.135 0.000 1.908 93 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 93 A C 2.372 179.850 177.584 -0.176 0.000 1.181 93 A CA 1.643 53.606 52.037 -0.123 0.000 0.627 93 A CB -0.913 18.067 19.000 -0.033 0.000 0.818 93 A HN 0.444 nan 8.150 nan 0.000 0.445 94 V N -0.094 119.648 119.914 -0.287 0.000 2.307 94 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 94 V C 2.575 178.330 176.094 -0.565 0.000 1.045 94 V CA 2.184 64.134 62.300 -0.583 0.000 1.024 94 V CB -0.855 30.477 31.823 -0.818 0.000 0.651 94 V HN 0.521 nan 8.190 nan 0.000 0.449 95 R N -0.295 119.942 120.500 -0.438 0.000 2.120 95 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 95 R C 2.532 178.673 176.300 -0.264 0.000 1.123 95 R CA 1.145 57.020 56.100 -0.375 0.000 0.975 95 R CB -0.333 29.830 30.300 -0.228 0.000 0.866 95 R HN 0.469 nan 8.270 nan 0.000 0.446 96 R N 0.325 120.672 120.500 -0.254 0.000 2.105 96 R HA -0.118 4.221 4.340 -0.001 0.000 0.239 96 R C 2.303 178.551 176.300 -0.087 0.000 1.135 96 R CA 1.512 57.450 56.100 -0.270 0.000 0.967 96 R CB -0.320 29.672 30.300 -0.513 0.000 0.861 96 R HN 0.210 nan 8.270 nan 0.000 0.442 97 A N 0.889 123.630 122.820 -0.131 0.000 1.933 97 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 97 A C 2.318 179.815 177.584 -0.145 0.000 1.175 97 A CA 1.598 53.597 52.037 -0.065 0.000 0.628 97 A CB -0.550 18.492 19.000 0.069 0.000 0.814 97 A HN 0.411 nan 8.150 nan 0.000 0.444 98 A N -0.573 122.033 122.820 -0.357 0.000 1.933 98 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 98 A C 2.119 179.538 177.584 -0.274 0.000 1.175 98 A CA 1.670 53.386 52.037 -0.535 0.000 0.628 98 A CB -0.547 17.572 19.000 -1.469 0.000 0.814 98 A HN 0.630 nan 8.150 nan 0.000 0.444 99 L N -0.112 121.079 121.223 -0.052 0.000 2.093 99 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 99 L C 2.175 179.113 176.870 0.114 0.000 1.085 99 L CA 1.486 56.451 54.840 0.208 0.000 0.755 99 L CB -0.324 41.925 42.059 0.317 0.000 0.904 99 L HN 0.433 nan 8.230 nan 0.000 0.435 100 I N -0.349 120.279 120.570 0.097 0.000 2.226 100 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 100 I C 2.350 178.507 176.117 0.068 0.000 1.100 100 I CA 1.310 62.656 61.300 0.078 0.000 1.374 100 I CB -0.650 37.381 38.000 0.052 0.000 1.057 100 I HN 0.431 nan 8.210 nan 0.000 0.413 101 N N 1.502 120.217 118.700 0.026 0.000 2.069 101 N HA -0.201 4.539 4.740 -0.001 0.000 0.191 101 N C 1.952 177.530 175.510 0.114 0.000 1.031 101 N CA 1.820 54.903 53.050 0.055 0.000 0.852 101 N CB -0.111 38.397 38.487 0.035 0.000 1.018 101 N HN 0.287 nan 8.380 nan 0.000 0.423 102 M N -0.127 119.494 119.600 0.036 0.000 2.117 102 M HA -0.119 4.360 4.480 -0.001 0.000 0.262 102 M C 2.194 178.455 176.300 -0.066 0.000 1.065 102 M CA 1.025 56.263 55.300 -0.103 0.000 1.114 102 M CB -0.121 32.307 32.600 -0.286 0.000 1.361 102 M HN -0.050 nan 8.290 nan 0.000 0.408 103 V N -0.261 119.654 119.914 0.001 0.000 2.427 103 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 103 V C 2.074 178.211 176.094 0.073 0.000 1.051 103 V CA 1.619 63.924 62.300 0.009 0.000 1.048 103 V CB -0.719 31.114 31.823 0.016 0.000 0.666 103 V HN 0.370 nan 8.190 nan 0.000 0.456 104 F N 0.728 120.671 119.950 -0.013 0.000 2.134 104 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 104 F C 2.538 178.362 175.800 0.040 0.000 1.097 104 F CA 2.358 60.371 58.000 0.022 0.000 1.264 104 F CB -0.137 38.892 39.000 0.050 0.000 1.001 104 F HN 0.141 nan 8.300 nan 0.000 0.479 105 Q N -0.365 119.615 119.800 0.299 0.000 2.049 105 Q HA -0.125 4.215 4.340 -0.001 0.000 0.198 105 Q C 1.776 177.827 176.000 0.086 0.000 0.971 105 Q CA 1.625 57.562 55.803 0.223 0.000 0.833 105 Q CB -0.006 28.891 28.738 0.265 0.000 0.896 105 Q HN 0.479 nan 8.270 nan 0.000 0.434 106 M N -0.598 119.012 119.600 0.017 0.000 2.313 106 M HA 0.267 4.746 4.480 -0.001 0.000 0.273 106 M C 0.242 176.531 176.300 -0.018 0.000 1.049 106 M CA 0.398 55.698 55.300 -0.000 0.000 1.004 106 M CB 1.790 34.352 32.600 -0.062 0.000 1.461 106 M HN 0.304 nan 8.290 nan 0.000 0.514 107 G N 1.552 110.329 108.800 -0.039 0.000 2.733 107 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G C 0.111 174.991 174.900 -0.033 0.000 1.373 107 G CA -0.026 45.046 45.100 -0.046 0.000 0.838 107 G HN 0.492 nan 8.290 nan 0.000 0.588 108 E N -0.403 119.778 120.200 -0.032 0.000 2.085 108 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 108 E C 2.421 179.017 176.600 -0.006 0.000 0.994 108 E CA 2.189 58.575 56.400 -0.023 0.000 0.801 108 E CB -0.252 29.432 29.700 -0.027 0.000 0.743 108 E HN 0.629 nan 8.360 nan 0.000 0.453 109 T N -0.022 114.531 114.554 -0.002 0.000 2.746 109 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 109 T C 1.707 176.430 174.700 0.039 0.000 1.039 109 T CA 1.168 63.276 62.100 0.013 0.000 1.142 109 T CB -0.647 68.225 68.868 0.007 0.000 0.866 109 T HN 0.426 nan 8.240 nan 0.000 0.444 110 G N 1.345 110.170 108.800 0.041 0.000 2.459 110 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 110 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 110 G C 1.708 176.702 174.900 0.157 0.000 1.183 110 G CA 1.097 46.253 45.100 0.093 0.000 0.776 110 G HN 0.436 nan 8.290 nan 0.000 0.552 111 V N 1.728 121.660 119.914 0.030 0.000 2.295 111 V HA -0.137 3.982 4.120 -0.001 0.000 0.246 111 V C 3.344 179.490 176.094 0.086 0.000 1.049 111 V CA 1.981 64.254 62.300 -0.044 0.000 1.024 111 V CB -1.022 30.710 31.823 -0.151 0.000 0.648 111 V HN 0.485 nan 8.190 nan 0.000 0.447 112 A N 0.670 123.528 122.820 0.064 0.000 2.076 112 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 112 A C 2.318 179.963 177.584 0.101 0.000 1.160 112 A CA 1.755 53.832 52.037 0.066 0.000 0.653 112 A CB -1.046 17.975 19.000 0.036 0.000 0.801 112 A HN 0.573 nan 8.150 nan 0.000 0.455 113 G N -1.692 107.194 108.800 0.143 0.000 2.509 113 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.218 113 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.218 113 G C 0.478 175.438 174.900 0.100 0.000 1.124 113 G CA 0.190 45.352 45.100 0.104 0.000 0.776 113 G HN 0.398 nan 8.290 nan 0.000 0.547 114 F N 2.229 122.161 119.950 -0.030 0.000 2.783 114 F HA 0.239 4.765 4.527 -0.002 0.000 0.338 114 F C 2.003 177.784 175.800 -0.032 0.000 1.178 114 F CA -0.414 57.568 58.000 -0.031 0.000 1.343 114 F CB -0.536 38.431 39.000 -0.054 0.000 1.496 114 F HN -0.080 nan 8.300 nan 0.000 0.583 115 T N -0.457 114.147 114.554 0.084 0.000 2.653 115 T HA -0.253 4.096 4.350 -0.001 0.000 0.268 115 T C 2.038 176.757 174.700 0.031 0.000 1.035 115 T CA 1.851 63.978 62.100 0.045 0.000 1.154 115 T CB -0.073 68.805 68.868 0.016 0.000 0.862 115 T HN 0.353 nan 8.240 nan 0.000 0.441 116 N N 0.993 119.704 118.700 0.019 0.000 2.142 116 N HA -0.020 4.720 4.740 -0.001 0.000 0.186 116 N C 2.213 177.731 175.510 0.012 0.000 1.023 116 N CA 1.084 54.138 53.050 0.006 0.000 0.852 116 N CB -0.539 37.944 38.487 -0.008 0.000 0.998 116 N HN 0.302 nan 8.380 nan 0.000 0.424 117 S N 1.506 117.236 115.700 0.050 0.000 2.368 117 S HA 0.037 4.506 4.470 -0.001 0.000 0.225 117 S C 2.179 176.769 174.600 -0.018 0.000 1.030 117 S CA 0.567 58.791 58.200 0.040 0.000 0.999 117 S CB -0.281 62.998 63.200 0.133 0.000 0.844 117 S HN 0.237 nan 8.310 nan 0.000 0.459 118 L N 1.154 122.381 121.223 0.006 0.000 2.042 118 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 118 L C 2.776 179.630 176.870 -0.026 0.000 1.076 118 L CA 1.385 56.213 54.840 -0.020 0.000 0.749 118 L CB -0.482 41.586 42.059 0.014 0.000 0.893 118 L HN 0.284 nan 8.230 nan 0.000 0.432 119 R N 0.407 120.895 120.500 -0.021 0.000 2.092 119 R HA -0.150 4.189 4.340 -0.001 0.000 0.231 119 R C 2.302 178.563 176.300 -0.065 0.000 1.119 119 R CA 1.360 57.439 56.100 -0.035 0.000 0.970 119 R CB -0.133 30.151 30.300 -0.027 0.000 0.864 119 R HN 0.281 nan 8.270 nan 0.000 0.440 120 M N 0.478 120.037 119.600 -0.069 0.000 2.159 120 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 120 M C 2.195 178.400 176.300 -0.158 0.000 1.063 120 M CA 1.541 56.778 55.300 -0.106 0.000 1.110 120 M CB -0.152 32.403 32.600 -0.075 0.000 1.374 120 M HN 0.175 nan 8.290 nan 0.000 0.411 121 L N -0.449 120.713 121.223 -0.101 0.000 2.056 121 L HA -0.218 4.121 4.340 -0.001 0.000 0.207 121 L C 2.651 179.469 176.870 -0.087 0.000 1.078 121 L CA 1.345 56.161 54.840 -0.039 0.000 0.749 121 L CB -0.657 41.395 42.059 -0.010 0.000 0.901 121 L HN 0.386 nan 8.230 nan 0.000 0.433 122 Q N 0.041 119.803 119.800 -0.063 0.000 2.124 122 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 122 Q C 1.971 177.895 176.000 -0.127 0.000 0.977 122 Q CA 1.477 57.249 55.803 -0.051 0.000 0.850 122 Q CB 0.083 28.806 28.738 -0.024 0.000 0.901 122 Q HN 0.543 nan 8.270 nan 0.000 0.429 123 Q N -0.148 119.540 119.800 -0.187 0.000 2.444 123 Q HA -0.004 4.335 4.340 -0.001 0.000 0.206 123 Q C -0.418 175.347 176.000 -0.393 0.000 0.948 123 Q CA 0.279 55.947 55.803 -0.225 0.000 0.946 123 Q CB 0.383 29.012 28.738 -0.181 0.000 1.027 123 Q HN 0.223 nan 8.270 nan 0.000 0.513 124 K N 0.112 120.107 120.400 -0.676 0.000 3.129 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.273 124 K C -0.594 175.180 176.600 -1.378 0.000 1.123 124 K CA 0.577 56.015 56.287 -1.414 0.000 0.800 124 K CB -1.407 30.585 32.500 -0.847 0.000 1.238 124 K HN 0.254 nan 8.250 nan 0.000 0.492 125 R N 0.399 120.399 120.500 -0.833 0.000 3.570 125 R HA 0.109 4.448 4.340 -0.001 0.000 0.233 125 R C 0.775 176.923 176.300 -0.253 0.000 1.492 125 R CA -0.338 55.490 56.100 -0.453 0.000 1.504 125 R CB -0.208 29.947 30.300 -0.241 0.000 1.314 125 R HN 0.276 nan 8.270 nan 0.000 0.687 126 W N 0.678 121.977 121.300 -0.001 0.000 2.317 126 W HA -0.220 4.440 4.660 0.000 0.000 0.318 126 W C 1.276 177.806 176.519 0.017 0.000 1.227 126 W CA 0.542 57.895 57.345 0.014 0.000 1.269 126 W CB -0.101 29.377 29.460 0.030 0.000 1.155 126 W HN 0.355 nan 8.180 nan 0.000 0.484 127 D N 0.176 120.712 120.400 0.225 0.000 2.117 127 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 127 D C 1.819 178.167 176.300 0.080 0.000 0.987 127 D CA 1.620 55.701 54.000 0.134 0.000 0.829 127 D CB -0.565 40.290 40.800 0.093 0.000 0.961 127 D HN 0.324 nan 8.370 nan 0.000 0.460 128 E N 0.623 120.849 120.200 0.042 0.000 2.106 128 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 128 E C 2.102 178.717 176.600 0.025 0.000 0.984 128 E CA 1.003 57.412 56.400 0.014 0.000 0.806 128 E CB -0.101 29.587 29.700 -0.020 0.000 0.750 128 E HN 0.214 nan 8.360 nan 0.000 0.458 129 A N 1.667 124.511 122.820 0.040 0.000 1.902 129 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 129 A C 2.425 180.053 177.584 0.074 0.000 1.181 129 A CA 1.629 53.690 52.037 0.040 0.000 0.623 129 A CB -0.652 18.367 19.000 0.032 0.000 0.818 129 A HN 0.289 nan 8.150 nan 0.000 0.443 130 A N -0.719 122.169 122.820 0.114 0.000 1.933 130 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 130 A C 2.227 179.851 177.584 0.066 0.000 1.175 130 A CA 1.722 53.836 52.037 0.128 0.000 0.628 130 A CB -0.799 18.290 19.000 0.147 0.000 0.814 130 A HN 0.357 nan 8.150 nan 0.000 0.444 131 V N 0.818 120.754 119.914 0.036 0.000 2.358 131 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 131 V C 2.454 178.541 176.094 -0.012 0.000 1.047 131 V CA 2.079 64.374 62.300 -0.009 0.000 1.035 131 V CB -0.811 31.009 31.823 -0.005 0.000 0.658 131 V HN 0.729 nan 8.190 nan 0.000 0.452 132 N N 0.026 118.739 118.700 0.022 0.000 2.188 132 N HA -0.115 4.625 4.740 -0.001 0.000 0.184 132 N C 1.913 177.485 175.510 0.102 0.000 1.018 132 N CA 1.230 54.302 53.050 0.037 0.000 0.858 132 N CB -0.030 38.479 38.487 0.036 0.000 0.989 132 N HN 0.402 nan 8.380 nan 0.000 0.426 133 L N 0.801 122.127 121.223 0.171 0.000 2.131 133 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 133 L C 2.430 179.512 176.870 0.354 0.000 1.092 133 L CA 1.070 56.136 54.840 0.376 0.000 0.759 133 L CB -0.329 41.972 42.059 0.403 0.000 0.903 133 L HN 0.181 nan 8.230 nan 0.000 0.435 134 A N -0.475 122.357 122.820 0.019 0.000 2.119 134 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 134 A C 1.340 178.762 177.584 -0.271 0.000 1.153 134 A CA 0.712 52.485 52.037 -0.440 0.000 0.692 134 A CB -0.238 18.245 19.000 -0.862 0.000 0.799 134 A HN 0.270 nan 8.150 nan 0.000 0.458 135 K N 1.729 122.093 120.400 -0.060 0.000 2.751 135 K HA 0.231 4.551 4.320 -0.001 0.000 0.252 135 K C -0.569 176.060 176.600 0.048 0.000 1.277 135 K CA 0.180 56.457 56.287 -0.017 0.000 1.226 135 K CB -0.106 32.380 32.500 -0.024 0.000 1.658 135 K HN 0.500 nan 8.250 nan 0.000 0.303 136 S N -1.321 114.464 115.700 0.143 0.000 2.579 136 S HA 0.306 4.775 4.470 -0.001 0.000 0.272 136 S C 0.549 175.299 174.600 0.251 0.000 1.141 136 S CA -1.175 57.141 58.200 0.192 0.000 0.843 136 S CB 2.062 65.504 63.200 0.403 0.000 1.122 136 S HN 0.433 nan 8.310 nan 0.000 0.468 137 R N -0.254 120.373 120.500 0.213 0.000 2.096 137 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 137 R C 1.862 178.337 176.300 0.292 0.000 1.127 137 R CA 1.927 58.149 56.100 0.204 0.000 0.968 137 R CB -0.462 29.937 30.300 0.164 0.000 0.861 137 R HN 0.797 nan 8.270 nan 0.000 0.440 138 W N 0.700 122.130 121.300 0.217 0.000 2.302 138 W HA -0.324 4.336 4.660 0.000 0.000 0.320 138 W C 1.853 178.505 176.519 0.223 0.000 1.241 138 W CA 2.004 59.497 57.345 0.247 0.000 1.264 138 W CB -1.034 28.655 29.460 0.381 0.000 1.154 138 W HN 0.205 nan 8.180 nan 0.000 0.483 139 Y N 1.441 121.720 120.300 -0.035 0.000 2.200 139 Y HA -0.194 4.356 4.550 -0.001 0.000 0.290 139 Y C 2.199 178.003 175.900 -0.160 0.000 1.137 139 Y CA 2.679 60.593 58.100 -0.310 0.000 1.163 139 Y CB -0.933 37.457 38.460 -0.118 0.000 0.988 139 Y HN 0.021 nan 8.280 nan 0.000 0.518 140 N N -0.606 118.163 118.700 0.114 0.000 2.244 140 N HA -0.168 4.571 4.740 -0.001 0.000 0.183 140 N C 1.637 177.112 175.510 -0.058 0.000 1.016 140 N CA 1.327 54.395 53.050 0.030 0.000 0.866 140 N CB -0.045 38.506 38.487 0.107 0.000 0.980 140 N HN 0.362 nan 8.380 nan 0.000 0.430 141 Q N -0.531 119.252 119.800 -0.027 0.000 2.163 141 Q HA 0.056 4.395 4.340 -0.001 0.000 0.198 141 Q C 0.453 176.404 176.000 -0.082 0.000 0.954 141 Q CA 1.071 56.859 55.803 -0.025 0.000 0.851 141 Q CB 0.022 28.788 28.738 0.047 0.000 0.928 141 Q HN 0.422 nan 8.270 nan 0.000 0.459 142 T N -1.619 112.839 114.554 -0.160 0.000 3.504 142 T HA 0.285 4.634 4.350 -0.001 0.000 0.286 142 T C -2.303 172.170 174.700 -0.379 0.000 1.530 142 T CA -1.547 60.440 62.100 -0.188 0.000 1.652 142 T CB 1.306 70.131 68.868 -0.072 0.000 0.895 142 T HN -0.104 nan 8.240 nan 0.000 0.674 143 P HA -0.103 nan 4.420 nan 0.000 0.215 143 P C 1.245 178.254 177.300 -0.485 0.000 1.153 143 P CA 1.126 63.808 63.100 -0.698 0.000 0.853 143 P CB 0.208 31.529 31.700 -0.630 0.000 0.788 144 N N -0.258 118.268 118.700 -0.289 0.000 2.142 144 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 144 N C 2.011 177.415 175.510 -0.177 0.000 1.023 144 N CA 0.916 53.845 53.050 -0.202 0.000 0.852 144 N CB -0.709 37.695 38.487 -0.138 0.000 0.998 144 N HN 0.203 nan 8.380 nan 0.000 0.424 145 R N 0.877 121.285 120.500 -0.153 0.000 2.066 145 R HA 0.026 4.365 4.340 -0.001 0.000 0.232 145 R C 2.037 178.284 176.300 -0.088 0.000 1.131 145 R CA 1.301 57.364 56.100 -0.062 0.000 0.955 145 R CB -0.224 30.095 30.300 0.031 0.000 0.851 145 R HN 0.142 nan 8.270 nan 0.000 0.432 146 A N 1.432 124.036 122.820 -0.361 0.000 1.908 146 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 146 A C 2.012 179.469 177.584 -0.211 0.000 1.181 146 A CA 1.767 53.399 52.037 -0.674 0.000 0.627 146 A CB -0.403 17.802 19.000 -1.324 0.000 0.818 146 A HN 0.374 nan 8.150 nan 0.000 0.445 147 K N -0.723 119.583 120.400 -0.156 0.000 2.103 147 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 147 K C 2.323 178.923 176.600 -0.001 0.000 1.048 147 K CA 1.499 57.785 56.287 -0.001 0.000 0.930 147 K CB -0.191 32.288 32.500 -0.035 0.000 0.716 147 K HN 0.422 nan 8.250 nan 0.000 0.444 148 R N 0.356 120.816 120.500 -0.066 0.000 2.075 148 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 148 R C 2.325 178.667 176.300 0.070 0.000 1.126 148 R CA 1.213 57.237 56.100 -0.127 0.000 0.963 148 R CB -0.399 29.665 30.300 -0.393 0.000 0.858 148 R HN 0.016 nan 8.270 nan 0.000 0.435 149 V N 1.402 121.428 119.914 0.188 0.000 2.307 149 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 149 V C 2.265 178.502 176.094 0.239 0.000 1.045 149 V CA 1.657 64.108 62.300 0.252 0.000 1.024 149 V CB -0.365 31.729 31.823 0.452 0.000 0.651 149 V HN 0.252 nan 8.190 nan 0.000 0.449 150 I N 0.036 120.809 120.570 0.339 0.000 2.226 150 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 150 I C 2.525 178.786 176.117 0.239 0.000 1.100 150 I CA 1.856 63.386 61.300 0.383 0.000 1.374 150 I CB -0.623 37.563 38.000 0.310 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N -0.086 114.546 114.554 0.129 0.000 2.833 151 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 151 T C 1.879 176.586 174.700 0.011 0.000 1.054 151 T CA 1.893 64.031 62.100 0.063 0.000 1.135 151 T CB -0.299 68.583 68.868 0.023 0.000 0.869 151 T HN 0.395 nan 8.240 nan 0.000 0.466 152 T N 1.582 116.127 114.554 -0.016 0.000 2.777 152 T HA -0.018 4.332 4.350 -0.001 0.000 0.266 152 T C 1.539 176.086 174.700 -0.255 0.000 1.040 152 T CA 0.959 62.953 62.100 -0.176 0.000 1.141 152 T CB -0.441 68.308 68.868 -0.199 0.000 0.868 152 T HN 0.275 nan 8.240 nan 0.000 0.444 153 F N 1.298 121.185 119.950 -0.105 0.000 2.146 153 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 153 F C 2.581 178.240 175.800 -0.235 0.000 1.096 153 F CA 0.657 58.562 58.000 -0.157 0.000 1.275 153 F CB -0.418 38.599 39.000 0.027 0.000 1.008 153 F HN -0.024 nan 8.300 nan 0.000 0.480 154 R N -0.086 120.481 120.500 0.112 0.000 2.073 154 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 154 R C 2.190 178.423 176.300 -0.111 0.000 1.134 154 R CA 2.146 58.286 56.100 0.068 0.000 0.952 154 R CB -0.430 29.937 30.300 0.112 0.000 0.850 154 R HN 0.417 nan 8.270 nan 0.000 0.433 155 T N -4.403 110.059 114.554 -0.152 0.000 3.040 155 T HA 0.178 4.527 4.350 -0.001 0.000 0.252 155 T C 1.292 175.812 174.700 -0.300 0.000 1.064 155 T CA 0.579 62.569 62.100 -0.183 0.000 1.110 155 T CB 0.586 69.392 68.868 -0.103 0.000 0.921 155 T HN 0.405 nan 8.240 nan 0.000 0.480 156 G N 1.818 110.379 108.800 -0.398 0.000 2.160 156 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.251 156 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.251 156 G C 0.227 174.885 174.900 -0.402 0.000 1.008 156 G CA 0.786 45.613 45.100 -0.455 0.000 0.724 156 G HN 1.247 nan 8.290 nan 0.000 0.514 157 T N -4.612 109.733 114.554 -0.348 0.000 2.888 157 T HA 0.597 4.946 4.350 -0.001 0.000 0.288 157 T C 0.353 174.863 174.700 -0.316 0.000 1.063 157 T CA -0.523 61.398 62.100 -0.298 0.000 1.010 157 T CB 1.349 70.154 68.868 -0.105 0.000 1.214 157 T HN 0.312 nan 8.240 nan 0.000 0.533 158 W N 0.222 121.523 121.300 0.002 0.000 3.325 158 W HA 0.270 4.930 4.660 -0.001 0.000 0.370 158 W C 0.816 177.395 176.519 0.099 0.000 1.169 158 W CA -0.576 56.809 57.345 0.066 0.000 1.874 158 W CB 0.010 29.490 29.460 0.034 0.000 1.076 158 W HN 0.724 nan 8.180 nan 0.000 0.684 159 D N 0.945 121.467 120.400 0.204 0.000 2.158 159 D HA -0.216 4.424 4.640 -0.001 0.000 0.197 159 D C 2.231 178.591 176.300 0.101 0.000 0.995 159 D CA 1.721 55.800 54.000 0.131 0.000 0.846 159 D CB -0.445 40.390 40.800 0.058 0.000 0.941 159 D HN 0.183 nan 8.370 nan 0.000 0.456 160 A N -0.774 122.092 122.820 0.076 0.000 2.168 160 A HA -0.119 4.200 4.320 -0.001 0.000 0.215 160 A C 1.185 178.631 177.584 -0.231 0.000 1.152 160 A CA 0.730 52.709 52.037 -0.095 0.000 0.716 160 A CB -0.491 18.401 19.000 -0.180 0.000 0.794 160 A HN 0.283 nan 8.150 nan 0.000 0.465 161 Y N -0.291 120.072 120.300 0.104 0.000 2.467 161 Y HA 0.252 4.801 4.550 -0.001 0.000 0.250 161 Y C 0.930 176.857 175.900 0.046 0.000 1.155 161 Y CA -0.067 58.082 58.100 0.081 0.000 1.249 161 Y CB 0.357 38.885 38.460 0.113 0.000 1.146 161 Y HN 0.125 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.489 120.400 0.149 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 32.558 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543