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 3c83_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYAS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.811 176.300 -0.815 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.870 0.000 0.988 1 M CB 0.000 31.590 32.600 -1.682 0.000 1.302 2 N N 2.336 120.655 118.700 -0.635 0.000 2.853 2 N HA 0.505 5.244 4.740 -0.001 0.000 0.258 2 N C -0.064 175.289 175.510 -0.262 0.000 1.444 2 N CA -0.860 52.012 53.050 -0.295 0.000 0.837 2 N CB 0.464 38.913 38.487 -0.063 0.000 1.489 2 N HN 0.607 nan 8.380 nan 0.000 0.529 3 I N -0.321 120.177 120.570 -0.120 0.000 2.248 3 I HA -0.068 4.101 4.170 -0.001 0.000 0.248 3 I C 1.041 176.966 176.117 -0.321 0.000 1.107 3 I CA 1.430 62.595 61.300 -0.224 0.000 1.373 3 I CB -0.562 37.259 38.000 -0.299 0.000 1.055 3 I HN 0.626 nan 8.210 nan 0.000 0.418 4 F N 0.645 120.509 119.950 -0.143 0.000 2.163 4 F HA -0.122 4.404 4.527 -0.001 0.000 0.297 4 F C 2.507 178.342 175.800 0.057 0.000 1.094 4 F CA 1.567 59.524 58.000 -0.072 0.000 1.290 4 F CB -0.625 38.301 39.000 -0.123 0.000 1.017 4 F HN 0.077 nan 8.300 nan 0.000 0.483 5 E N -0.102 120.153 120.200 0.092 0.000 2.106 5 E HA -0.240 4.109 4.350 -0.001 0.000 0.192 5 E C 2.205 178.746 176.600 -0.099 0.000 0.984 5 E CA 1.126 57.514 56.400 -0.021 0.000 0.806 5 E CB -0.202 29.407 29.700 -0.152 0.000 0.750 5 E HN 0.398 nan 8.360 nan 0.000 0.458 6 M N 0.512 119.975 119.600 -0.228 0.000 2.077 6 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 6 M C 2.016 178.247 176.300 -0.114 0.000 1.070 6 M CA 1.512 56.614 55.300 -0.330 0.000 1.125 6 M CB 0.031 32.376 32.600 -0.425 0.000 1.339 6 M HN 0.132 nan 8.290 nan 0.000 0.409 7 L N -0.190 120.988 121.223 -0.076 0.000 2.217 7 L HA -0.157 4.182 4.340 -0.001 0.000 0.211 7 L C 2.582 179.418 176.870 -0.056 0.000 1.107 7 L CA 0.692 55.484 54.840 -0.080 0.000 0.783 7 L CB -0.559 41.395 42.059 -0.175 0.000 0.919 7 L HN 0.327 nan 8.230 nan 0.000 0.442 8 R N 0.935 121.447 120.500 0.019 0.000 2.096 8 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 8 R C 1.927 178.207 176.300 -0.033 0.000 1.127 8 R CA 1.632 57.692 56.100 -0.066 0.000 0.968 8 R CB -0.513 29.806 30.300 0.031 0.000 0.861 8 R HN 0.277 nan 8.270 nan 0.000 0.440 9 I N 0.327 120.912 120.570 0.025 0.000 2.286 9 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 9 I C 1.376 177.540 176.117 0.077 0.000 1.104 9 I CA 1.438 62.779 61.300 0.069 0.000 1.397 9 I CB -0.239 37.861 38.000 0.166 0.000 1.072 9 I HN 0.147 nan 8.210 nan 0.000 0.417 10 D N 0.434 120.901 120.400 0.112 0.000 2.219 10 D HA -0.126 4.513 4.640 -0.001 0.000 0.205 10 D C 1.988 178.329 176.300 0.069 0.000 0.970 10 D CA 1.038 55.105 54.000 0.112 0.000 0.851 10 D CB -0.006 40.892 40.800 0.164 0.000 0.943 10 D HN 0.366 nan 8.370 nan 0.000 0.488 11 E N -0.099 120.116 120.200 0.024 0.000 2.340 11 E HA 0.224 4.573 4.350 -0.001 0.000 0.198 11 E C 1.365 177.963 176.600 -0.003 0.000 0.961 11 E CA 0.441 56.866 56.400 0.041 0.000 0.905 11 E CB 0.897 30.617 29.700 0.033 0.000 0.884 11 E HN 0.173 nan 8.360 nan 0.000 0.491 12 G N 1.706 110.476 108.800 -0.050 0.000 2.750 12 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.228 12 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.228 12 G C -0.925 173.916 174.900 -0.098 0.000 1.367 12 G CA -0.097 44.957 45.100 -0.077 0.000 0.871 12 G HN 0.186 nan 8.290 nan 0.000 0.560 13 L N -0.255 120.908 121.223 -0.100 0.000 2.470 13 L HA 0.866 5.205 4.340 -0.001 0.000 0.268 13 L C -0.247 176.575 176.870 -0.079 0.000 0.964 13 L CA -0.701 54.095 54.840 -0.074 0.000 0.839 13 L CB 1.814 43.834 42.059 -0.065 0.000 1.276 13 L HN 0.824 nan 8.230 nan 0.000 0.403 14 R N 5.642 126.122 120.500 -0.033 0.000 2.532 14 R HA 0.478 4.817 4.340 -0.001 0.000 0.297 14 R C -0.024 176.336 176.300 0.099 0.000 0.984 14 R CA -0.715 55.368 56.100 -0.028 0.000 0.884 14 R CB 1.910 32.075 30.300 -0.225 0.000 1.182 14 R HN 0.723 nan 8.270 nan 0.000 0.442 15 L N 1.324 122.587 121.223 0.066 0.000 2.591 15 L HA 0.171 4.510 4.340 -0.001 0.000 0.228 15 L C 0.521 177.447 176.870 0.094 0.000 1.133 15 L CA 0.679 55.563 54.840 0.074 0.000 0.880 15 L CB -0.118 41.965 42.059 0.041 0.000 1.033 15 L HN 0.369 nan 8.230 nan 0.000 0.450 16 K N 0.485 120.963 120.400 0.130 0.000 2.318 16 K HA 0.453 4.772 4.320 -0.001 0.000 0.249 16 K C -0.190 176.543 176.600 0.221 0.000 0.942 16 K CA -0.715 55.652 56.287 0.134 0.000 0.808 16 K CB 1.947 34.510 32.500 0.105 0.000 1.189 16 K HN -0.153 nan 8.250 nan 0.000 0.428 17 I N 4.736 125.399 120.570 0.156 0.000 2.880 17 I HA -0.078 4.091 4.170 -0.001 0.000 0.296 17 I C -0.177 176.103 176.117 0.273 0.000 1.220 17 I CA 0.672 62.063 61.300 0.151 0.000 1.435 17 I CB -0.155 37.881 38.000 0.059 0.000 1.339 17 I HN 0.625 nan 8.210 nan 0.000 0.583 18 Y N 3.967 124.372 120.300 0.175 0.000 2.689 18 Y HA 0.604 5.153 4.550 -0.001 0.000 0.333 18 Y C -1.249 174.740 175.900 0.149 0.000 1.190 18 Y CA -1.547 56.642 58.100 0.149 0.000 1.063 18 Y CB 0.961 39.473 38.460 0.087 0.000 1.294 18 Y HN 0.247 nan 8.280 nan 0.000 0.466 19 K N 2.321 122.847 120.400 0.210 0.000 2.185 19 K HA 0.214 4.533 4.320 -0.001 0.000 0.269 19 K C -0.935 175.740 176.600 0.125 0.000 0.987 19 K CA -0.797 55.484 56.287 -0.009 0.000 0.865 19 K CB 1.155 33.592 32.500 -0.105 0.000 1.090 19 K HN 0.846 nan 8.250 nan 0.000 0.450 20 D N 0.787 121.198 120.400 0.019 0.000 2.398 20 D HA -0.074 4.565 4.640 -0.001 0.000 0.264 20 D C 1.205 177.527 176.300 0.036 0.000 1.263 20 D CA -0.180 53.896 54.000 0.126 0.000 1.037 20 D CB 0.052 40.917 40.800 0.109 0.000 1.101 20 D HN 0.565 nan 8.370 nan 0.000 0.551 21 T N -3.059 111.525 114.554 0.051 0.000 2.849 21 T HA -0.191 4.158 4.350 -0.001 0.000 0.270 21 T C 1.207 175.859 174.700 -0.080 0.000 1.066 21 T CA 1.235 63.336 62.100 0.001 0.000 1.130 21 T CB -0.337 68.550 68.868 0.032 0.000 0.864 21 T HN 0.497 nan 8.240 nan 0.000 0.481 22 E N 0.620 120.722 120.200 -0.163 0.000 2.479 22 E HA 0.260 4.609 4.350 -0.001 0.000 0.193 22 E C 1.428 177.663 176.600 -0.609 0.000 1.049 22 E CA 0.335 56.511 56.400 -0.373 0.000 0.870 22 E CB 0.097 29.539 29.700 -0.430 0.000 0.944 22 E HN 0.760 nan 8.360 nan 0.000 0.492 23 G N 1.189 109.742 108.800 -0.412 0.000 2.141 23 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.242 23 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.242 23 G C -0.120 174.530 174.900 -0.415 0.000 0.982 23 G CA -0.003 44.873 45.100 -0.374 0.000 0.662 23 G HN 0.289 nan 8.290 nan 0.000 0.527 24 Y N -0.583 119.607 120.300 -0.183 0.000 2.310 24 Y HA 0.559 5.109 4.550 -0.001 0.000 0.326 24 Y C 0.987 176.737 175.900 -0.250 0.000 1.151 24 Y CA -1.405 56.563 58.100 -0.219 0.000 1.195 24 Y CB 0.778 39.174 38.460 -0.106 0.000 1.210 24 Y HN 0.162 nan 8.280 nan 0.000 0.483 25 Y N 1.901 122.253 120.300 0.088 0.000 2.632 25 Y HA 0.122 4.672 4.550 -0.001 0.000 0.329 25 Y C 0.498 176.312 175.900 -0.143 0.000 1.174 25 Y CA 0.414 58.485 58.100 -0.049 0.000 1.469 25 Y CB 0.360 38.809 38.460 -0.020 0.000 1.242 25 Y HN 0.555 nan 8.280 nan 0.000 0.540 26 T N 4.561 119.001 114.554 -0.189 0.000 2.841 26 T HA 0.695 5.044 4.350 -0.001 0.000 0.296 26 T C -1.301 173.111 174.700 -0.480 0.000 1.166 26 T CA -0.755 61.123 62.100 -0.371 0.000 1.007 26 T CB 2.152 70.630 68.868 -0.650 0.000 1.253 26 T HN 0.541 nan 8.240 nan 0.000 0.511 27 I N -0.686 119.790 120.570 -0.155 0.000 3.066 27 I HA 0.544 4.713 4.170 -0.001 0.000 0.307 27 I C 0.506 176.792 176.117 0.281 0.000 1.366 27 I CA 0.363 61.740 61.300 0.127 0.000 0.972 27 I CB 1.552 39.623 38.000 0.119 0.000 1.307 27 I HN 0.938 nan 8.210 nan 0.000 0.470 28 G N 4.455 113.433 108.800 0.297 0.000 2.561 28 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.289 28 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.289 28 G C -0.129 174.876 174.900 0.175 0.000 1.169 28 G CA 0.384 45.597 45.100 0.189 0.000 0.980 28 G HN 0.745 nan 8.290 nan 0.000 0.550 29 I N 2.734 123.354 120.570 0.084 0.000 2.325 29 I HA 0.481 4.650 4.170 -0.001 0.000 0.285 29 I C 1.373 177.587 176.117 0.161 0.000 1.128 29 I CA 0.832 62.091 61.300 -0.068 0.000 1.261 29 I CB 0.297 37.914 38.000 -0.637 0.000 1.529 29 I HN 1.782 nan 8.210 nan 0.000 0.557 30 G N 2.773 111.753 108.800 0.301 0.000 2.221 30 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.265 30 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.265 30 G C 0.144 175.219 174.900 0.291 0.000 1.041 30 G CA 0.046 45.370 45.100 0.372 0.000 0.807 30 G HN 0.743 nan 8.290 nan 0.000 0.502 31 H N 0.295 119.460 119.070 0.159 0.000 2.846 31 H HA 0.495 5.050 4.556 -0.001 0.000 0.278 31 H C 0.894 176.220 175.328 -0.004 0.000 1.117 31 H CA -0.970 55.119 56.048 0.068 0.000 1.406 31 H CB 0.390 30.206 29.762 0.092 0.000 1.445 31 H HN 0.230 nan 8.280 nan 0.000 0.469 32 L N 6.836 127.825 121.223 -0.391 0.000 2.499 32 L HA -0.028 4.311 4.340 -0.001 0.000 0.273 32 L C 0.031 176.725 176.870 -0.293 0.000 1.195 32 L CA 0.625 55.301 54.840 -0.274 0.000 0.882 32 L CB 0.188 42.110 42.059 -0.227 0.000 1.133 32 L HN 0.942 nan 8.230 nan 0.000 0.483 33 L N 4.006 125.176 121.223 -0.088 0.000 2.286 33 L HA 0.142 4.481 4.340 -0.001 0.000 0.203 33 L C 0.867 177.720 176.870 -0.029 0.000 1.068 33 L CA 0.526 55.361 54.840 -0.009 0.000 0.811 33 L CB 0.127 42.220 42.059 0.056 0.000 0.989 33 L HN 0.767 nan 8.230 nan 0.000 0.467 34 T N -1.915 112.630 114.554 -0.015 0.000 2.893 34 T HA 0.191 4.540 4.350 -0.001 0.000 0.337 34 T C -0.398 174.253 174.700 -0.081 0.000 1.587 34 T CA -0.631 61.445 62.100 -0.040 0.000 1.066 34 T CB 1.532 70.414 68.868 0.023 0.000 1.414 34 T HN -0.030 nan 8.240 nan 0.000 0.488 35 K N 0.994 121.262 120.400 -0.220 0.000 2.379 35 K HA 0.190 4.510 4.320 -0.001 0.000 0.194 35 K C 0.909 177.475 176.600 -0.057 0.000 1.031 35 K CA -0.035 55.988 56.287 -0.439 0.000 1.037 35 K CB 0.326 32.437 32.500 -0.649 0.000 0.824 35 K HN 0.476 nan 8.250 nan 0.000 0.516 36 S N 2.229 117.942 115.700 0.021 0.000 2.549 36 S HA 0.078 4.547 4.470 -0.001 0.000 0.283 36 S C -1.607 173.113 174.600 0.199 0.000 1.320 36 S CA -1.343 56.911 58.200 0.089 0.000 1.058 36 S CB 0.690 63.928 63.200 0.063 0.000 0.882 36 S HN 0.012 nan 8.310 nan 0.000 0.498 37 P HA 0.038 nan 4.420 nan 0.000 0.242 37 P C 0.114 177.591 177.300 0.295 0.000 1.197 37 P CA 0.232 63.452 63.100 0.201 0.000 0.765 37 P CB -0.093 31.675 31.700 0.115 0.000 0.936 38 S N 0.376 116.209 115.700 0.222 0.000 2.475 38 S HA 0.211 4.680 4.470 -0.001 0.000 0.281 38 S C 0.970 175.557 174.600 -0.022 0.000 1.198 38 S CA -0.745 57.526 58.200 0.118 0.000 1.063 38 S CB 0.397 63.625 63.200 0.047 0.000 0.972 38 S HN -0.130 nan 8.310 nan 0.000 0.486 39 L N 5.821 126.951 121.223 -0.155 0.000 2.201 39 L HA 0.077 4.416 4.340 -0.001 0.000 0.212 39 L C 1.817 178.507 176.870 -0.299 0.000 1.105 39 L CA 1.711 56.248 54.840 -0.506 0.000 0.775 39 L CB -0.690 41.187 42.059 -0.303 0.000 0.913 39 L HN 0.690 nan 8.230 nan 0.000 0.440 40 N N -0.005 118.609 118.700 -0.144 0.000 2.216 40 N HA -0.066 4.673 4.740 -0.001 0.000 0.183 40 N C 1.831 177.289 175.510 -0.086 0.000 1.017 40 N CA 1.295 54.288 53.050 -0.095 0.000 0.861 40 N CB -0.170 38.287 38.487 -0.050 0.000 0.986 40 N HN 0.491 nan 8.380 nan 0.000 0.428 41 A N 1.326 124.103 122.820 -0.072 0.000 1.908 41 A HA -0.032 4.287 4.320 -0.001 0.000 0.218 41 A C 2.392 179.937 177.584 -0.066 0.000 1.181 41 A CA 1.946 53.956 52.037 -0.045 0.000 0.627 41 A CB -0.745 18.249 19.000 -0.010 0.000 0.818 41 A HN 0.316 nan 8.150 nan 0.000 0.445 42 A N -0.454 122.284 122.820 -0.136 0.000 1.902 42 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 42 A C 2.112 179.625 177.584 -0.117 0.000 1.181 42 A CA 1.948 53.894 52.037 -0.151 0.000 0.623 42 A CB -0.416 18.353 19.000 -0.385 0.000 0.818 42 A HN 0.515 nan 8.150 nan 0.000 0.443 43 K N -0.453 119.864 120.400 -0.139 0.000 2.097 43 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 43 K C 2.462 179.033 176.600 -0.049 0.000 1.049 43 K CA 1.303 57.538 56.287 -0.087 0.000 0.933 43 K CB -0.162 32.287 32.500 -0.085 0.000 0.717 43 K HN 0.469 nan 8.250 nan 0.000 0.442 44 S N 0.730 116.402 115.700 -0.046 0.000 2.345 44 S HA -0.148 4.321 4.470 -0.001 0.000 0.220 44 S C 1.746 176.337 174.600 -0.015 0.000 1.031 44 S CA 1.142 59.326 58.200 -0.027 0.000 0.996 44 S CB -0.126 63.059 63.200 -0.024 0.000 0.882 44 S HN 0.199 nan 8.310 nan 0.000 0.445 45 E N 0.991 121.183 120.200 -0.013 0.000 2.085 45 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 45 E C 2.093 178.704 176.600 0.019 0.000 0.994 45 E CA 0.983 57.388 56.400 0.007 0.000 0.801 45 E CB -0.702 29.006 29.700 0.012 0.000 0.743 45 E HN 0.487 nan 8.360 nan 0.000 0.453 46 L N 2.006 123.235 121.223 0.010 0.000 1.989 46 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 46 L C 1.588 178.459 176.870 0.002 0.000 1.071 46 L CA 2.034 56.882 54.840 0.014 0.000 0.749 46 L CB -0.632 41.429 42.059 0.003 0.000 0.890 46 L HN -0.090 nan 8.230 nan 0.000 0.431 47 D N -0.332 120.065 120.400 -0.004 0.000 2.123 47 D HA -0.241 4.398 4.640 -0.001 0.000 0.196 47 D C 2.159 178.457 176.300 -0.003 0.000 0.992 47 D CA 1.629 55.626 54.000 -0.006 0.000 0.833 47 D CB -0.133 40.662 40.800 -0.009 0.000 0.954 47 D HN 0.456 nan 8.370 nan 0.000 0.455 48 K N 0.581 120.981 120.400 -0.000 0.000 2.097 48 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 48 K C 1.943 178.546 176.600 0.005 0.000 1.049 48 K CA 1.343 57.632 56.287 0.003 0.000 0.933 48 K CB -0.038 32.465 32.500 0.005 0.000 0.717 48 K HN 0.034 nan 8.250 nan 0.000 0.442 49 A N 1.037 123.862 122.820 0.009 0.000 1.930 49 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 49 A C 1.969 179.540 177.584 -0.023 0.000 1.175 49 A CA 1.096 53.133 52.037 -0.001 0.000 0.627 49 A CB -0.275 18.726 19.000 0.002 0.000 0.815 49 A HN 0.320 nan 8.150 nan 0.000 0.443 50 I N -1.497 119.061 120.570 -0.020 0.000 2.852 50 I HA 0.104 4.273 4.170 -0.001 0.000 0.264 50 I C 1.775 177.885 176.117 -0.011 0.000 1.179 50 I CA 1.389 62.677 61.300 -0.020 0.000 1.480 50 I CB -1.359 36.632 38.000 -0.016 0.000 1.111 50 I HN 0.516 nan 8.210 nan 0.000 0.441 51 G N 2.849 111.645 108.800 -0.007 0.000 2.142 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.225 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.225 51 G C 0.343 175.241 174.900 -0.004 0.000 1.015 51 G CA 0.450 45.547 45.100 -0.004 0.000 0.716 51 G HN 0.617 nan 8.290 nan 0.000 0.508 52 R N -2.019 118.478 120.500 -0.004 0.000 2.728 52 R HA 0.478 4.817 4.340 -0.001 0.000 0.274 52 R C -1.374 174.924 176.300 -0.004 0.000 1.030 52 R CA -0.928 55.169 56.100 -0.004 0.000 0.876 52 R CB 0.142 30.440 30.300 -0.003 0.000 1.259 52 R HN 0.011 nan 8.270 nan 0.000 0.468 53 N N 0.276 118.974 118.700 -0.004 0.000 2.415 53 N HA 0.219 4.958 4.740 -0.001 0.000 0.246 53 N C -0.309 175.199 175.510 -0.004 0.000 1.078 53 N CA -0.356 52.691 53.050 -0.005 0.000 0.942 53 N CB 1.045 39.529 38.487 -0.005 0.000 1.140 53 N HN 0.498 nan 8.380 nan 0.000 0.501 54 C N 1.082 120.380 119.300 -0.004 0.000 2.735 54 C HA 0.243 4.702 4.460 -0.001 0.000 0.271 54 C C 1.105 176.095 174.990 -0.001 0.000 1.281 54 C CA -0.354 58.663 59.018 -0.001 0.000 1.719 54 C CB -1.441 26.299 27.740 0.000 0.000 2.024 54 C HN 0.948 nan 8.230 nan 0.000 0.566 55 N N 0.233 118.929 118.700 -0.006 0.000 2.758 55 N HA -0.137 4.603 4.740 -0.001 0.000 0.248 55 N C 0.755 176.263 175.510 -0.004 0.000 1.076 55 N CA 1.355 54.401 53.050 -0.006 0.000 0.696 55 N CB -1.377 37.109 38.487 -0.002 0.000 0.979 55 N HN 0.882 nan 8.380 nan 0.000 0.550 56 G N -2.200 106.595 108.800 -0.008 0.000 2.180 56 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.263 56 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.263 56 G C 0.234 175.147 174.900 0.021 0.000 0.989 56 G CA 1.225 46.323 45.100 -0.002 0.000 0.692 56 G HN 1.634 nan 8.290 nan 0.000 0.526 57 V N -0.256 119.670 119.914 0.020 0.000 2.925 57 V HA 0.885 5.005 4.120 -0.001 0.000 0.311 57 V C -0.048 176.061 176.094 0.025 0.000 1.104 57 V CA -0.584 61.734 62.300 0.031 0.000 0.954 57 V CB 2.147 33.987 31.823 0.029 0.000 1.022 57 V HN 1.031 nan 8.190 nan 0.000 0.427 58 I N 2.054 122.643 120.570 0.032 0.000 3.294 58 I HA 0.881 5.050 4.170 -0.001 0.000 0.311 58 I C 0.104 176.236 176.117 0.023 0.000 1.111 58 I CA -0.460 60.854 61.300 0.024 0.000 0.976 58 I CB 2.165 40.179 38.000 0.024 0.000 1.260 58 I HN 0.820 nan 8.210 nan 0.000 0.474 59 T N -1.423 113.142 114.554 0.018 0.000 2.912 59 T HA 0.312 4.662 4.350 -0.001 0.000 0.280 59 T C 0.715 175.427 174.700 0.020 0.000 0.989 59 T CA -0.457 61.652 62.100 0.016 0.000 0.995 59 T CB 1.847 70.722 68.868 0.011 0.000 1.077 59 T HN 0.916 nan 8.240 nan 0.000 0.531 60 K N 0.284 120.694 120.400 0.018 0.000 2.147 60 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 60 K C 1.353 177.969 176.600 0.026 0.000 1.049 60 K CA 1.838 58.137 56.287 0.021 0.000 0.936 60 K CB -0.402 32.106 32.500 0.013 0.000 0.722 60 K HN 0.662 nan 8.250 nan 0.000 0.446 61 D N 0.500 120.911 120.400 0.019 0.000 2.117 61 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 61 D C 1.557 177.872 176.300 0.025 0.000 0.982 61 D CA 1.223 55.234 54.000 0.019 0.000 0.828 61 D CB 0.127 40.933 40.800 0.009 0.000 0.967 61 D HN 0.344 nan 8.370 nan 0.000 0.464 62 E N 0.231 120.443 120.200 0.020 0.000 2.077 62 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 62 E C 2.105 178.721 176.600 0.027 0.000 0.989 62 E CA 0.938 57.347 56.400 0.015 0.000 0.800 62 E CB -0.083 29.621 29.700 0.007 0.000 0.746 62 E HN 0.229 nan 8.360 nan 0.000 0.452 63 A N 1.336 124.181 122.820 0.041 0.000 1.902 63 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 63 A C 1.909 179.566 177.584 0.122 0.000 1.181 63 A CA 1.561 53.637 52.037 0.064 0.000 0.623 63 A CB -0.400 18.633 19.000 0.055 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.749 119.524 120.200 0.121 0.000 2.208 64 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 64 E C 2.037 178.746 176.600 0.183 0.000 0.988 64 E CA 1.166 57.683 56.400 0.194 0.000 0.828 64 E CB -0.047 29.725 29.700 0.120 0.000 0.763 64 E HN 0.674 nan 8.360 nan 0.000 0.478 65 K N 0.877 121.338 120.400 0.103 0.000 2.062 65 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 65 K C 2.036 178.697 176.600 0.100 0.000 1.051 65 K CA 0.688 57.019 56.287 0.074 0.000 0.941 65 K CB 0.048 32.567 32.500 0.032 0.000 0.719 65 K HN 0.076 nan 8.250 nan 0.000 0.440 66 L N 0.307 121.581 121.223 0.085 0.000 2.083 66 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 66 L C 2.369 179.402 176.870 0.272 0.000 1.083 66 L CA 1.408 56.277 54.840 0.049 0.000 0.752 66 L CB -0.425 41.559 42.059 -0.124 0.000 0.899 66 L HN 0.285 nan 8.230 nan 0.000 0.433 67 F N 0.946 120.995 119.950 0.165 0.000 2.134 67 F HA -0.269 4.257 4.527 -0.001 0.000 0.299 67 F C 2.224 178.227 175.800 0.337 0.000 1.097 67 F CA 1.637 59.811 58.000 0.290 0.000 1.264 67 F CB -0.016 39.141 39.000 0.261 0.000 1.001 67 F HN 0.166 nan 8.300 nan 0.000 0.479 68 N N -0.135 118.721 118.700 0.260 0.000 2.120 68 N HA -0.242 4.497 4.740 -0.001 0.000 0.188 68 N C 1.662 177.263 175.510 0.153 0.000 1.024 68 N CA 1.578 54.724 53.050 0.160 0.000 0.852 68 N CB -0.176 38.346 38.487 0.058 0.000 1.003 68 N HN 0.432 nan 8.380 nan 0.000 0.424 69 Q N 0.382 120.269 119.800 0.146 0.000 2.084 69 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 69 Q C 1.093 177.177 176.000 0.140 0.000 0.978 69 Q CA 1.154 57.028 55.803 0.118 0.000 0.844 69 Q CB 0.058 28.852 28.738 0.094 0.000 0.898 69 Q HN 0.399 nan 8.270 nan 0.000 0.426 70 D N -0.168 120.366 120.400 0.224 0.000 2.144 70 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 70 D C 1.956 178.391 176.300 0.225 0.000 0.978 70 D CA 0.851 54.988 54.000 0.228 0.000 0.833 70 D CB -0.056 40.953 40.800 0.347 0.000 0.961 70 D HN 0.054 nan 8.370 nan 0.000 0.470 71 V N 1.024 121.057 119.914 0.197 0.000 2.358 71 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 71 V C 2.099 178.200 176.094 0.011 0.000 1.047 71 V CA 1.615 63.933 62.300 0.030 0.000 1.035 71 V CB -0.378 31.189 31.823 -0.425 0.000 0.658 71 V HN 0.063 nan 8.190 nan 0.000 0.452 72 D N 0.384 120.809 120.400 0.043 0.000 2.123 72 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 72 D C 2.131 178.438 176.300 0.012 0.000 0.992 72 D CA 1.593 55.611 54.000 0.031 0.000 0.833 72 D CB -0.122 40.708 40.800 0.050 0.000 0.954 72 D HN 0.370 nan 8.370 nan 0.000 0.455 73 A N 0.367 123.202 122.820 0.026 0.000 1.902 73 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 73 A C 2.354 179.930 177.584 -0.014 0.000 1.181 73 A CA 2.182 54.222 52.037 0.005 0.000 0.623 73 A CB -0.995 18.011 19.000 0.010 0.000 0.818 73 A HN 0.305 nan 8.150 nan 0.000 0.443 74 A N -0.580 122.243 122.820 0.004 0.000 1.902 74 A HA 0.010 4.330 4.320 -0.001 0.000 0.217 74 A C 2.244 179.799 177.584 -0.048 0.000 1.181 74 A CA 1.783 53.820 52.037 -0.001 0.000 0.623 74 A CB -0.933 18.117 19.000 0.084 0.000 0.818 74 A HN 0.368 nan 8.150 nan 0.000 0.443 75 V N 0.008 119.884 119.914 -0.064 0.000 2.261 75 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 75 V C 2.646 178.640 176.094 -0.166 0.000 1.047 75 V CA 2.280 64.492 62.300 -0.146 0.000 1.015 75 V CB -0.810 30.946 31.823 -0.113 0.000 0.642 75 V HN 0.522 nan 8.190 nan 0.000 0.446 76 R N 0.027 120.469 120.500 -0.095 0.000 2.096 76 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 76 R C 2.445 178.696 176.300 -0.082 0.000 1.127 76 R CA 1.405 57.456 56.100 -0.081 0.000 0.968 76 R CB -0.810 29.464 30.300 -0.044 0.000 0.861 76 R HN 0.611 nan 8.270 nan 0.000 0.440 77 G N 1.136 109.892 108.800 -0.072 0.000 2.418 77 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 77 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 77 G C 1.439 176.292 174.900 -0.078 0.000 1.158 77 G CA 0.532 45.594 45.100 -0.062 0.000 0.771 77 G HN 0.168 nan 8.290 nan 0.000 0.545 78 I N 0.424 120.923 120.570 -0.117 0.000 2.226 78 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 78 I C 2.594 178.623 176.117 -0.147 0.000 1.100 78 I CA 0.746 61.962 61.300 -0.140 0.000 1.374 78 I CB -0.106 37.742 38.000 -0.255 0.000 1.057 78 I HN 0.126 nan 8.210 nan 0.000 0.413 79 L N -0.133 120.979 121.223 -0.186 0.000 2.275 79 L HA -0.143 4.196 4.340 -0.001 0.000 0.215 79 L C 2.420 179.251 176.870 -0.066 0.000 1.119 79 L CA 1.065 55.825 54.840 -0.134 0.000 0.790 79 L CB -0.484 41.492 42.059 -0.137 0.000 0.919 79 L HN 0.176 nan 8.230 nan 0.000 0.443 80 R N -0.744 119.721 120.500 -0.058 0.000 2.254 80 R HA 0.052 4.392 4.340 -0.001 0.000 0.195 80 R C 0.721 177.006 176.300 -0.025 0.000 0.957 80 R CA -0.141 55.939 56.100 -0.035 0.000 1.024 80 R CB -0.003 30.278 30.300 -0.032 0.000 0.952 80 R HN 0.220 nan 8.270 nan 0.000 0.484 81 N N 1.093 119.776 118.700 -0.029 0.000 2.411 81 N HA 0.041 4.781 4.740 -0.001 0.000 0.259 81 N C 0.570 176.078 175.510 -0.003 0.000 1.103 81 N CA 0.089 53.130 53.050 -0.015 0.000 0.954 81 N CB 1.584 40.062 38.487 -0.015 0.000 1.085 81 N HN 0.071 nan 8.380 nan 0.000 0.485 82 A N 4.830 127.651 122.820 0.001 0.000 1.940 82 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 82 A C 1.894 179.486 177.584 0.014 0.000 1.176 82 A CA 1.565 53.606 52.037 0.007 0.000 0.631 82 A CB -0.070 18.933 19.000 0.005 0.000 0.814 82 A HN 0.704 nan 8.150 nan 0.000 0.446 83 K N -0.356 120.053 120.400 0.015 0.000 2.167 83 K HA 0.195 4.514 4.320 -0.001 0.000 0.203 83 K C 1.656 178.275 176.600 0.031 0.000 1.052 83 K CA 0.826 57.126 56.287 0.021 0.000 0.956 83 K CB -0.213 32.300 32.500 0.022 0.000 0.735 83 K HN 0.491 nan 8.250 nan 0.000 0.451 84 L N 0.391 121.632 121.223 0.030 0.000 2.202 84 L HA 0.048 4.388 4.340 -0.001 0.000 0.205 84 L C 2.398 179.313 176.870 0.076 0.000 1.083 84 L CA 0.588 55.457 54.840 0.048 0.000 0.790 84 L CB -0.347 41.729 42.059 0.028 0.000 0.942 84 L HN 0.084 nan 8.230 nan 0.000 0.452 85 K N 0.880 121.308 120.400 0.047 0.000 2.034 85 K HA -0.199 4.120 4.320 -0.001 0.000 0.214 85 K C -0.469 176.200 176.600 0.114 0.000 1.051 85 K CA 2.010 58.337 56.287 0.066 0.000 0.931 85 K CB -0.995 31.522 32.500 0.028 0.000 0.715 85 K HN 0.204 nan 8.250 nan 0.000 0.446 86 P HA -0.093 nan 4.420 nan 0.000 0.218 86 P C 1.621 178.974 177.300 0.088 0.000 1.149 86 P CA 1.013 64.157 63.100 0.073 0.000 0.817 86 P CB -0.048 31.678 31.700 0.044 0.000 0.785 87 V N -0.893 119.081 119.914 0.101 0.000 2.323 87 V HA -0.237 3.882 4.120 -0.001 0.000 0.244 87 V C 2.599 178.779 176.094 0.144 0.000 1.041 87 V CA 1.582 63.945 62.300 0.105 0.000 1.025 87 V CB -1.659 30.220 31.823 0.094 0.000 0.656 87 V HN -0.037 nan 8.190 nan 0.000 0.451 88 Y N 1.652 121.986 120.300 0.057 0.000 2.128 88 Y HA -0.277 4.271 4.550 -0.003 0.000 0.284 88 Y C 2.438 178.370 175.900 0.053 0.000 1.154 88 Y CA 1.810 59.946 58.100 0.059 0.000 1.149 88 Y CB -0.455 38.030 38.460 0.041 0.000 0.976 88 Y HN 0.158 nan 8.280 nan 0.000 0.505 89 A N -0.743 122.201 122.820 0.207 0.000 2.019 89 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 89 A C 2.325 179.933 177.584 0.039 0.000 1.164 89 A CA 1.842 53.950 52.037 0.117 0.000 0.644 89 A CB -1.118 17.956 19.000 0.122 0.000 0.805 89 A HN 0.581 nan 8.150 nan 0.000 0.449 90 S N -1.081 114.646 115.700 0.045 0.000 2.528 90 S HA 0.282 4.751 4.470 -0.001 0.000 0.219 90 S C 0.585 175.217 174.600 0.053 0.000 0.985 90 S CA -0.270 57.957 58.200 0.044 0.000 0.914 90 S CB -0.481 62.750 63.200 0.051 0.000 0.776 90 S HN 0.353 nan 8.310 nan 0.000 0.526 91 L N 2.976 124.205 121.223 0.009 0.000 2.421 91 L HA 0.395 4.734 4.340 -0.001 0.000 0.263 91 L C 0.543 177.369 176.870 -0.073 0.000 1.122 91 L CA -0.945 53.902 54.840 0.012 0.000 0.804 91 L CB 0.550 42.597 42.059 -0.019 0.000 1.150 91 L HN 0.368 nan 8.230 nan 0.000 0.457 92 D N 1.041 121.403 120.400 -0.062 0.000 2.398 92 D HA 0.118 4.757 4.640 -0.001 0.000 0.247 92 D C 0.793 176.996 176.300 -0.162 0.000 1.227 92 D CA -0.145 53.797 54.000 -0.098 0.000 0.980 92 D CB 1.326 42.066 40.800 -0.100 0.000 1.106 92 D HN 0.565 nan 8.370 nan 0.000 0.493 93 A N 0.604 123.345 122.820 -0.132 0.000 1.892 93 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 93 A C 2.393 179.875 177.584 -0.170 0.000 1.188 93 A CA 1.887 53.851 52.037 -0.122 0.000 0.631 93 A CB -1.033 17.942 19.000 -0.042 0.000 0.822 93 A HN 0.443 nan 8.150 nan 0.000 0.447 94 V N -0.204 119.548 119.914 -0.269 0.000 2.295 94 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 94 V C 2.615 178.392 176.094 -0.528 0.000 1.049 94 V CA 2.255 64.235 62.300 -0.533 0.000 1.024 94 V CB -0.824 30.542 31.823 -0.762 0.000 0.648 94 V HN 0.524 nan 8.190 nan 0.000 0.447 95 R N -0.397 119.855 120.500 -0.414 0.000 2.120 95 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 95 R C 2.509 178.663 176.300 -0.244 0.000 1.123 95 R CA 1.197 57.090 56.100 -0.345 0.000 0.975 95 R CB -0.309 29.857 30.300 -0.223 0.000 0.866 95 R HN 0.469 nan 8.270 nan 0.000 0.446 96 R N -0.313 120.042 120.500 -0.242 0.000 2.120 96 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 96 R C 2.289 178.540 176.300 -0.081 0.000 1.123 96 R CA 1.313 57.265 56.100 -0.247 0.000 0.975 96 R CB -0.317 29.683 30.300 -0.501 0.000 0.866 96 R HN 0.264 nan 8.270 nan 0.000 0.446 97 C N -0.199 119.022 119.300 -0.132 0.000 2.425 97 C HA -0.040 4.419 4.460 -0.001 0.000 0.277 97 C C 2.858 177.757 174.990 -0.152 0.000 1.280 97 C CA 0.716 59.690 59.018 -0.072 0.000 1.744 97 C CB -0.836 26.919 27.740 0.025 0.000 1.989 97 C HN 0.587 nan 8.230 nan 0.000 0.491 98 A N 0.001 122.603 122.820 -0.363 0.000 1.933 98 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 98 A C 2.018 179.406 177.584 -0.325 0.000 1.175 98 A CA 1.492 53.186 52.037 -0.571 0.000 0.628 98 A CB -0.557 17.571 19.000 -1.452 0.000 0.814 98 A HN 0.491 nan 8.150 nan 0.000 0.444 99 L N -0.033 121.136 121.223 -0.090 0.000 2.056 99 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 99 L C 2.195 179.133 176.870 0.112 0.000 1.078 99 L CA 1.584 56.542 54.840 0.197 0.000 0.749 99 L CB -0.413 41.835 42.059 0.314 0.000 0.901 99 L HN 0.431 nan 8.230 nan 0.000 0.433 100 I N -0.317 120.314 120.570 0.100 0.000 2.226 100 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 100 I C 2.389 178.555 176.117 0.081 0.000 1.100 100 I CA 1.340 62.691 61.300 0.085 0.000 1.374 100 I CB -0.638 37.398 38.000 0.060 0.000 1.057 100 I HN 0.443 nan 8.210 nan 0.000 0.413 101 N N 1.440 120.161 118.700 0.035 0.000 2.036 101 N HA -0.218 4.522 4.740 -0.001 0.000 0.195 101 N C 1.967 177.553 175.510 0.126 0.000 1.037 101 N CA 1.904 54.992 53.050 0.064 0.000 0.855 101 N CB -0.128 38.383 38.487 0.041 0.000 1.033 101 N HN 0.285 nan 8.380 nan 0.000 0.423 102 M N -0.035 119.591 119.600 0.043 0.000 2.117 102 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 102 M C 2.230 178.498 176.300 -0.053 0.000 1.065 102 M CA 1.073 56.318 55.300 -0.092 0.000 1.114 102 M CB -0.164 32.263 32.600 -0.289 0.000 1.361 102 M HN -0.049 nan 8.290 nan 0.000 0.408 103 V N -0.258 119.659 119.914 0.005 0.000 2.515 103 V HA -0.251 3.868 4.120 -0.001 0.000 0.250 103 V C 2.055 178.190 176.094 0.068 0.000 1.058 103 V CA 1.607 63.913 62.300 0.009 0.000 1.064 103 V CB -0.731 31.101 31.823 0.014 0.000 0.675 103 V HN 0.375 nan 8.190 nan 0.000 0.461 104 F N 0.588 120.534 119.950 -0.007 0.000 2.146 104 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 104 F C 2.504 178.331 175.800 0.044 0.000 1.096 104 F CA 2.258 60.276 58.000 0.030 0.000 1.275 104 F CB -0.115 38.922 39.000 0.062 0.000 1.008 104 F HN 0.119 nan 8.300 nan 0.000 0.480 105 Q N 0.062 120.048 119.800 0.309 0.000 2.062 105 Q HA -0.149 4.190 4.340 -0.001 0.000 0.196 105 Q C 1.984 178.040 176.000 0.095 0.000 0.967 105 Q CA 1.866 57.809 55.803 0.234 0.000 0.832 105 Q CB -0.044 28.863 28.738 0.280 0.000 0.899 105 Q HN 0.624 nan 8.270 nan 0.000 0.442 106 M N -2.622 116.990 119.600 0.020 0.000 2.308 106 M HA 0.408 4.887 4.480 -0.001 0.000 0.269 106 M C 0.465 176.753 176.300 -0.020 0.000 1.040 106 M CA 0.538 55.837 55.300 -0.001 0.000 1.024 106 M CB 1.396 33.972 32.600 -0.040 0.000 1.465 106 M HN 0.080 nan 8.290 nan 0.000 0.517 107 G N 2.664 111.439 108.800 -0.042 0.000 2.690 107 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.686 107 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.686 107 G C 0.028 174.906 174.900 -0.037 0.000 1.277 107 G CA 0.023 45.093 45.100 -0.049 0.000 0.799 107 G HN 0.730 nan 8.290 nan 0.000 0.613 108 E N -0.538 119.641 120.200 -0.034 0.000 2.150 108 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 108 E C 2.096 178.692 176.600 -0.007 0.000 0.985 108 E CA 1.870 58.256 56.400 -0.024 0.000 0.814 108 E CB -0.242 29.442 29.700 -0.027 0.000 0.752 108 E HN 0.492 nan 8.360 nan 0.000 0.466 109 T N 0.248 114.800 114.554 -0.004 0.000 2.708 109 T HA -0.066 4.284 4.350 -0.001 0.000 0.266 109 T C 1.715 176.437 174.700 0.038 0.000 1.037 109 T CA 1.556 63.663 62.100 0.011 0.000 1.146 109 T CB -0.557 68.314 68.868 0.004 0.000 0.865 109 T HN 0.490 nan 8.240 nan 0.000 0.435 110 G N 0.611 109.435 108.800 0.041 0.000 2.402 110 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.216 110 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.216 110 G C 1.694 176.688 174.900 0.157 0.000 1.162 110 G CA 0.919 46.077 45.100 0.095 0.000 0.777 110 G HN 0.444 nan 8.290 nan 0.000 0.539 111 V N 1.675 121.604 119.914 0.025 0.000 2.343 111 V HA -0.109 4.010 4.120 -0.001 0.000 0.247 111 V C 3.310 179.458 176.094 0.091 0.000 1.051 111 V CA 1.816 64.082 62.300 -0.056 0.000 1.036 111 V CB -0.869 30.863 31.823 -0.151 0.000 0.654 111 V HN 0.454 nan 8.190 nan 0.000 0.451 112 A N 0.589 123.451 122.820 0.070 0.000 2.076 112 A HA -0.097 4.222 4.320 -0.001 0.000 0.220 112 A C 2.181 179.826 177.584 0.101 0.000 1.160 112 A CA 1.700 53.779 52.037 0.069 0.000 0.653 112 A CB -0.839 18.183 19.000 0.037 0.000 0.801 112 A HN 0.581 nan 8.150 nan 0.000 0.455 113 G N -2.507 106.383 108.800 0.150 0.000 2.985 113 G HA2 0.217 4.176 3.960 -0.001 0.000 0.209 113 G HA3 0.217 4.176 3.960 -0.001 0.000 0.209 113 G C 0.397 175.340 174.900 0.072 0.000 1.165 113 G CA -0.157 45.000 45.100 0.095 0.000 0.776 113 G HN 0.427 nan 8.290 nan 0.000 0.541 114 F N 1.851 121.783 119.950 -0.031 0.000 2.980 114 F HA 0.176 4.702 4.527 -0.003 0.000 0.299 114 F C 2.025 177.804 175.800 -0.035 0.000 1.211 114 F CA -0.442 57.538 58.000 -0.033 0.000 1.328 114 F CB 0.090 39.055 39.000 -0.058 0.000 1.154 114 F HN -0.024 nan 8.300 nan 0.000 0.528 115 T N -0.605 113.995 114.554 0.077 0.000 2.620 115 T HA -0.292 4.057 4.350 -0.001 0.000 0.267 115 T C 1.957 176.672 174.700 0.025 0.000 1.044 115 T CA 1.885 64.009 62.100 0.039 0.000 1.161 115 T CB -0.134 68.739 68.868 0.008 0.000 0.862 115 T HN 0.371 nan 8.240 nan 0.000 0.438 116 N N 0.840 119.546 118.700 0.011 0.000 2.142 116 N HA -0.012 4.727 4.740 -0.001 0.000 0.186 116 N C 2.225 177.740 175.510 0.009 0.000 1.023 116 N CA 1.017 54.067 53.050 0.000 0.000 0.852 116 N CB -0.529 37.950 38.487 -0.013 0.000 0.998 116 N HN 0.292 nan 8.380 nan 0.000 0.424 117 S N 1.328 117.057 115.700 0.049 0.000 2.382 117 S HA 0.054 4.523 4.470 -0.001 0.000 0.228 117 S C 2.154 176.740 174.600 -0.023 0.000 1.027 117 S CA 0.521 58.743 58.200 0.036 0.000 0.991 117 S CB -0.187 63.095 63.200 0.138 0.000 0.823 117 S HN 0.233 nan 8.310 nan 0.000 0.469 118 L N 0.977 122.204 121.223 0.007 0.000 2.046 118 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 118 L C 2.604 179.458 176.870 -0.027 0.000 1.077 118 L CA 1.385 56.216 54.840 -0.016 0.000 0.747 118 L CB -0.497 41.574 42.059 0.020 0.000 0.896 118 L HN 0.256 nan 8.230 nan 0.000 0.432 119 R N -0.545 119.942 120.500 -0.023 0.000 2.096 119 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 119 R C 2.256 178.514 176.300 -0.070 0.000 1.127 119 R CA 1.249 57.327 56.100 -0.038 0.000 0.968 119 R CB -0.343 29.938 30.300 -0.032 0.000 0.861 119 R HN 0.331 nan 8.270 nan 0.000 0.440 120 M N 0.424 119.979 119.600 -0.075 0.000 2.132 120 M HA -0.118 4.361 4.480 -0.001 0.000 0.263 120 M C 2.103 178.302 176.300 -0.169 0.000 1.065 120 M CA 1.597 56.829 55.300 -0.114 0.000 1.122 120 M CB -0.182 32.368 32.600 -0.082 0.000 1.365 120 M HN 0.118 nan 8.290 nan 0.000 0.411 121 L N -0.545 120.609 121.223 -0.116 0.000 2.083 121 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 121 L C 2.539 179.341 176.870 -0.114 0.000 1.083 121 L CA 1.308 56.107 54.840 -0.068 0.000 0.752 121 L CB -0.661 41.394 42.059 -0.007 0.000 0.899 121 L HN 0.378 nan 8.230 nan 0.000 0.433 122 Q N -0.128 119.625 119.800 -0.078 0.000 2.096 122 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 122 Q C 2.010 177.930 176.000 -0.134 0.000 0.982 122 Q CA 1.470 57.236 55.803 -0.062 0.000 0.850 122 Q CB 0.079 28.796 28.738 -0.036 0.000 0.901 122 Q HN 0.543 nan 8.270 nan 0.000 0.422 123 Q N -0.065 119.623 119.800 -0.187 0.000 2.444 123 Q HA -0.013 4.326 4.340 -0.001 0.000 0.206 123 Q C -0.463 175.307 176.000 -0.384 0.000 0.948 123 Q CA 0.259 55.929 55.803 -0.221 0.000 0.946 123 Q CB 0.342 28.971 28.738 -0.182 0.000 1.027 123 Q HN 0.226 nan 8.270 nan 0.000 0.513 124 K N 0.570 120.579 120.400 -0.651 0.000 3.071 124 K HA -0.193 4.126 4.320 -0.001 0.000 0.265 124 K C -0.629 175.157 176.600 -1.357 0.000 1.060 124 K CA 0.551 55.992 56.287 -1.409 0.000 0.767 124 K CB -1.339 30.637 32.500 -0.874 0.000 1.241 124 K HN 0.280 nan 8.250 nan 0.000 0.486 125 R N 0.377 120.388 120.500 -0.816 0.000 3.570 125 R HA 0.087 4.426 4.340 -0.001 0.000 0.233 125 R C 0.680 176.824 176.300 -0.260 0.000 1.492 125 R CA -0.333 55.501 56.100 -0.442 0.000 1.504 125 R CB -0.171 29.984 30.300 -0.242 0.000 1.314 125 R HN 0.301 nan 8.270 nan 0.000 0.687 126 W N 0.988 122.287 121.300 -0.003 0.000 2.317 126 W HA -0.229 4.431 4.660 0.000 0.000 0.318 126 W C 1.556 178.084 176.519 0.014 0.000 1.227 126 W CA 0.483 57.834 57.345 0.011 0.000 1.269 126 W CB -0.132 29.344 29.460 0.027 0.000 1.155 126 W HN 0.384 nan 8.180 nan 0.000 0.484 127 D N 0.329 120.861 120.400 0.220 0.000 2.144 127 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 127 D C 1.724 178.071 176.300 0.079 0.000 0.978 127 D CA 1.638 55.717 54.000 0.132 0.000 0.833 127 D CB -0.183 40.674 40.800 0.094 0.000 0.961 127 D HN 0.325 nan 8.370 nan 0.000 0.470 128 E N 1.084 121.309 120.200 0.042 0.000 2.072 128 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 128 E C 2.098 178.711 176.600 0.021 0.000 0.985 128 E CA 0.954 57.361 56.400 0.012 0.000 0.801 128 E CB -0.151 29.536 29.700 -0.021 0.000 0.750 128 E HN 0.167 nan 8.360 nan 0.000 0.452 129 A N 1.316 124.154 122.820 0.030 0.000 1.902 129 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 129 A C 2.397 180.019 177.584 0.063 0.000 1.181 129 A CA 1.815 53.868 52.037 0.026 0.000 0.623 129 A CB -0.896 18.115 19.000 0.017 0.000 0.818 129 A HN 0.293 nan 8.150 nan 0.000 0.443 130 A N -0.661 122.223 122.820 0.107 0.000 1.902 130 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 130 A C 2.240 179.864 177.584 0.066 0.000 1.181 130 A CA 1.842 53.954 52.037 0.124 0.000 0.623 130 A CB -0.902 18.183 19.000 0.142 0.000 0.818 130 A HN 0.392 nan 8.150 nan 0.000 0.443 131 V N 0.940 120.875 119.914 0.035 0.000 2.358 131 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 131 V C 2.485 178.574 176.094 -0.009 0.000 1.047 131 V CA 2.073 64.368 62.300 -0.010 0.000 1.035 131 V CB -0.891 30.927 31.823 -0.009 0.000 0.658 131 V HN 0.731 nan 8.190 nan 0.000 0.452 132 N N 0.203 118.917 118.700 0.024 0.000 2.120 132 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 132 N C 1.923 177.497 175.510 0.106 0.000 1.024 132 N CA 1.472 54.545 53.050 0.039 0.000 0.852 132 N CB -0.089 38.420 38.487 0.037 0.000 1.003 132 N HN 0.407 nan 8.380 nan 0.000 0.424 133 L N 0.869 122.196 121.223 0.173 0.000 2.127 133 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 133 L C 2.483 179.566 176.870 0.354 0.000 1.089 133 L CA 1.247 56.310 54.840 0.372 0.000 0.757 133 L CB -0.348 41.955 42.059 0.407 0.000 0.899 133 L HN 0.193 nan 8.230 nan 0.000 0.434 134 A N -0.738 122.114 122.820 0.053 0.000 2.119 134 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 134 A C 1.320 178.780 177.584 -0.207 0.000 1.153 134 A CA 0.742 52.583 52.037 -0.327 0.000 0.692 134 A CB -0.218 18.334 19.000 -0.746 0.000 0.799 134 A HN 0.248 nan 8.150 nan 0.000 0.458 135 K N 1.886 122.264 120.400 -0.036 0.000 2.502 135 K HA 0.209 4.528 4.320 -0.001 0.000 0.244 135 K C -0.558 176.081 176.600 0.065 0.000 1.249 135 K CA 0.291 56.576 56.287 -0.003 0.000 1.193 135 K CB -0.306 32.183 32.500 -0.018 0.000 1.674 135 K HN 0.527 nan 8.250 nan 0.000 0.302 136 S N -1.112 114.684 115.700 0.161 0.000 2.570 136 S HA 0.292 4.761 4.470 -0.001 0.000 0.270 136 S C 0.580 175.342 174.600 0.271 0.000 1.149 136 S CA -1.127 57.204 58.200 0.218 0.000 0.837 136 S CB 2.209 65.678 63.200 0.448 0.000 1.124 136 S HN 0.451 nan 8.310 nan 0.000 0.465 137 R N -0.243 120.397 120.500 0.234 0.000 2.081 137 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 137 R C 1.880 178.363 176.300 0.304 0.000 1.131 137 R CA 1.989 58.219 56.100 0.217 0.000 0.960 137 R CB -0.492 29.913 30.300 0.177 0.000 0.856 137 R HN 0.806 nan 8.270 nan 0.000 0.436 138 W N 0.734 122.165 121.300 0.218 0.000 2.304 138 W HA -0.318 4.342 4.660 -0.000 0.000 0.315 138 W C 1.869 178.513 176.519 0.209 0.000 1.233 138 W CA 1.970 59.453 57.345 0.231 0.000 1.261 138 W CB -0.984 28.680 29.460 0.341 0.000 1.150 138 W HN 0.209 nan 8.180 nan 0.000 0.494 139 Y N 1.516 121.820 120.300 0.006 0.000 2.200 139 Y HA -0.215 4.335 4.550 -0.001 0.000 0.290 139 Y C 2.146 177.961 175.900 -0.141 0.000 1.137 139 Y CA 2.706 60.645 58.100 -0.268 0.000 1.163 139 Y CB -0.909 37.489 38.460 -0.103 0.000 0.988 139 Y HN 0.012 nan 8.280 nan 0.000 0.518 140 N N -0.603 118.162 118.700 0.108 0.000 2.244 140 N HA -0.159 4.580 4.740 -0.001 0.000 0.183 140 N C 1.622 177.098 175.510 -0.058 0.000 1.016 140 N CA 1.257 54.322 53.050 0.025 0.000 0.866 140 N CB -0.056 38.496 38.487 0.108 0.000 0.980 140 N HN 0.357 nan 8.380 nan 0.000 0.430 141 Q N -0.471 119.314 119.800 -0.025 0.000 2.163 141 Q HA 0.058 4.397 4.340 -0.001 0.000 0.198 141 Q C 0.469 176.420 176.000 -0.080 0.000 0.954 141 Q CA 1.071 56.860 55.803 -0.023 0.000 0.851 141 Q CB 0.072 28.840 28.738 0.049 0.000 0.928 141 Q HN 0.437 nan 8.270 nan 0.000 0.459 142 T N -1.960 112.500 114.554 -0.157 0.000 3.410 142 T HA 0.284 4.633 4.350 -0.001 0.000 0.328 142 T C -2.307 172.164 174.700 -0.381 0.000 1.567 142 T CA -1.558 60.428 62.100 -0.191 0.000 1.626 142 T CB 1.368 70.186 68.868 -0.083 0.000 0.939 142 T HN -0.119 nan 8.240 nan 0.000 0.656 143 P HA -0.138 nan 4.420 nan 0.000 0.215 143 P C 1.155 178.172 177.300 -0.472 0.000 1.153 143 P CA 1.243 63.935 63.100 -0.681 0.000 0.853 143 P CB 0.105 31.438 31.700 -0.612 0.000 0.788 144 N N -0.556 117.970 118.700 -0.290 0.000 2.084 144 N HA -0.140 4.599 4.740 -0.001 0.000 0.190 144 N C 2.193 177.594 175.510 -0.181 0.000 1.030 144 N CA 0.694 53.623 53.050 -0.202 0.000 0.849 144 N CB -0.325 38.077 38.487 -0.142 0.000 1.012 144 N HN 0.067 nan 8.380 nan 0.000 0.423 145 R N 1.054 121.458 120.500 -0.159 0.000 2.062 145 R HA -0.052 4.288 4.340 -0.001 0.000 0.231 145 R C 2.230 178.460 176.300 -0.117 0.000 1.136 145 R CA 1.345 57.400 56.100 -0.075 0.000 0.948 145 R CB -0.307 30.003 30.300 0.017 0.000 0.845 145 R HN 0.182 nan 8.270 nan 0.000 0.430 146 A N 1.585 124.176 122.820 -0.382 0.000 1.917 146 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 146 A C 2.029 179.470 177.584 -0.237 0.000 1.182 146 A CA 1.891 53.502 52.037 -0.710 0.000 0.633 146 A CB -0.444 17.752 19.000 -1.340 0.000 0.819 146 A HN 0.381 nan 8.150 nan 0.000 0.448 147 K N -0.888 119.413 120.400 -0.165 0.000 2.097 147 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 147 K C 2.333 178.934 176.600 0.001 0.000 1.049 147 K CA 1.403 57.687 56.287 -0.006 0.000 0.933 147 K CB -0.194 32.289 32.500 -0.030 0.000 0.717 147 K HN 0.425 nan 8.250 nan 0.000 0.442 148 R N 0.471 120.934 120.500 -0.061 0.000 2.066 148 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 148 R C 2.342 178.694 176.300 0.086 0.000 1.131 148 R CA 1.198 57.230 56.100 -0.113 0.000 0.955 148 R CB -0.367 29.717 30.300 -0.360 0.000 0.851 148 R HN 0.006 nan 8.270 nan 0.000 0.432 149 V N 1.272 121.299 119.914 0.187 0.000 2.358 149 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 149 V C 2.224 178.452 176.094 0.223 0.000 1.047 149 V CA 1.636 64.075 62.300 0.232 0.000 1.035 149 V CB -0.353 31.723 31.823 0.421 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N -0.053 120.721 120.570 0.340 0.000 2.286 150 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 150 I C 2.485 178.750 176.117 0.247 0.000 1.115 150 I CA 1.668 63.209 61.300 0.402 0.000 1.392 150 I CB -0.496 37.694 38.000 0.317 0.000 1.065 150 I HN 0.285 nan 8.210 nan 0.000 0.418 151 T N -0.172 114.463 114.554 0.136 0.000 2.867 151 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 151 T C 1.887 176.598 174.700 0.019 0.000 1.057 151 T CA 1.800 63.942 62.100 0.070 0.000 1.136 151 T CB -0.216 68.671 68.868 0.033 0.000 0.874 151 T HN 0.377 nan 8.240 nan 0.000 0.466 152 T N 1.372 115.921 114.554 -0.008 0.000 2.737 152 T HA 0.034 4.383 4.350 -0.001 0.000 0.265 152 T C 1.590 176.150 174.700 -0.232 0.000 1.038 152 T CA 0.949 62.947 62.100 -0.170 0.000 1.144 152 T CB -0.515 68.222 68.868 -0.219 0.000 0.866 152 T HN 0.377 nan 8.240 nan 0.000 0.434 153 F N 1.038 120.924 119.950 -0.107 0.000 2.171 153 F HA -0.020 4.507 4.527 -0.001 0.000 0.300 153 F C 2.833 178.497 175.800 -0.226 0.000 1.090 153 F CA 0.784 58.696 58.000 -0.147 0.000 1.293 153 F CB -0.060 38.965 39.000 0.042 0.000 1.013 153 F HN -0.044 nan 8.300 nan 0.000 0.486 154 R N 0.051 120.623 120.500 0.119 0.000 2.075 154 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 154 R C 2.127 178.352 176.300 -0.126 0.000 1.126 154 R CA 1.949 58.086 56.100 0.061 0.000 0.963 154 R CB -0.347 30.018 30.300 0.108 0.000 0.858 154 R HN 0.353 nan 8.270 nan 0.000 0.435 155 T N -4.755 109.696 114.554 -0.173 0.000 3.015 155 T HA 0.185 4.534 4.350 -0.001 0.000 0.250 155 T C 1.249 175.760 174.700 -0.315 0.000 1.057 155 T CA 0.566 62.544 62.100 -0.203 0.000 1.066 155 T CB 0.767 69.566 68.868 -0.115 0.000 0.959 155 T HN 0.353 nan 8.240 nan 0.000 0.488 156 G N 1.789 110.340 108.800 -0.416 0.000 2.153 156 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.252 156 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.252 156 G C 0.238 174.893 174.900 -0.408 0.000 0.994 156 G CA 0.840 45.664 45.100 -0.461 0.000 0.698 156 G HN 1.283 nan 8.290 nan 0.000 0.521 157 T N -4.734 109.605 114.554 -0.358 0.000 2.888 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.288 157 T C 0.432 174.948 174.700 -0.306 0.000 1.063 157 T CA -0.443 61.477 62.100 -0.300 0.000 1.010 157 T CB 1.355 70.156 68.868 -0.112 0.000 1.214 157 T HN 0.276 nan 8.240 nan 0.000 0.533 158 W N 0.193 121.491 121.300 -0.003 0.000 3.353 158 W HA 0.227 4.886 4.660 -0.001 0.000 0.304 158 W C 0.991 177.571 176.519 0.102 0.000 1.273 158 W CA -0.534 56.844 57.345 0.055 0.000 1.773 158 W CB 0.063 29.534 29.460 0.019 0.000 1.095 158 W HN 0.727 nan 8.180 nan 0.000 0.676 159 D N 0.907 121.433 120.400 0.210 0.000 2.203 159 D HA -0.251 4.388 4.640 -0.001 0.000 0.199 159 D C 2.170 178.539 176.300 0.114 0.000 0.997 159 D CA 1.826 55.908 54.000 0.137 0.000 0.863 159 D CB -0.608 40.231 40.800 0.064 0.000 0.928 159 D HN 0.227 nan 8.370 nan 0.000 0.458 160 A N -0.607 122.281 122.820 0.113 0.000 2.121 160 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 160 A C 1.397 178.855 177.584 -0.210 0.000 1.154 160 A CA 0.792 52.793 52.037 -0.060 0.000 0.679 160 A CB -0.491 18.435 19.000 -0.123 0.000 0.795 160 A HN 0.296 nan 8.150 nan 0.000 0.458 161 Y N -0.984 119.386 120.300 0.116 0.000 2.444 161 Y HA 0.268 4.817 4.550 -0.001 0.000 0.249 161 Y C 0.669 176.598 175.900 0.048 0.000 1.134 161 Y CA -0.180 57.973 58.100 0.089 0.000 1.261 161 Y CB 0.326 38.865 38.460 0.132 0.000 1.143 161 Y HN 0.013 nan 8.280 nan 0.000 0.523 162 K N 1.305 121.809 120.400 0.174 0.000 2.349 162 K HA 0.095 4.414 4.320 -0.001 0.000 0.288 162 K C 0.037 176.667 176.600 0.051 0.000 1.058 162 K CA 0.514 56.863 56.287 0.103 0.000 0.953 162 K CB 0.009 32.569 32.500 0.100 0.000 0.997 162 K HN 0.281 nan 8.250 nan 0.000 0.477 163 N N 0.927 119.648 118.700 0.035 0.000 3.016 163 N HA -0.159 4.580 4.740 -0.001 0.000 0.223 163 N C -0.912 174.602 175.510 0.007 0.000 0.922 163 N CA 0.258 53.317 53.050 0.014 0.000 0.998 163 N CB -0.702 37.789 38.487 0.008 0.000 1.064 163 N HN 0.300 nan 8.380 nan 0.000 0.566 164 L N 0.000 121.234 121.223 0.018 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.846 54.840 0.011 0.000 0.813 164 L CB 0.000 42.071 42.059 0.020 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502