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 1d2w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTMGIG HLLTKSPSLN AAKSELDKAI 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 0.000 175.769 176.300 -0.884 0.000 1.140 1 M CA 0.000 54.787 55.300 -0.855 0.000 0.988 1 M CB 0.000 31.784 32.600 -1.360 0.000 1.302 2 N N 1.022 119.239 118.700 -0.806 0.000 3.179 2 N HA 0.399 5.138 4.740 -0.002 0.000 0.250 2 N C -0.194 175.135 175.510 -0.301 0.000 1.507 2 N CA -0.438 52.377 53.050 -0.392 0.000 0.883 2 N CB 0.203 38.638 38.487 -0.087 0.000 1.435 2 N HN 0.693 nan 8.380 nan 0.000 0.532 3 I N -0.069 120.446 120.570 -0.092 0.000 2.151 3 I HA -0.102 4.067 4.170 -0.002 0.000 0.243 3 I C 1.306 177.287 176.117 -0.225 0.000 1.080 3 I CA 1.586 62.783 61.300 -0.171 0.000 1.339 3 I CB -0.517 37.337 38.000 -0.244 0.000 1.039 3 I HN 0.605 nan 8.210 nan 0.000 0.409 4 F N 0.920 120.814 119.950 -0.095 0.000 2.075 4 F HA -0.210 4.316 4.527 -0.001 0.000 0.297 4 F C 2.561 178.403 175.800 0.070 0.000 1.113 4 F CA 2.045 60.053 58.000 0.013 0.000 1.218 4 F CB -0.814 38.172 39.000 -0.023 0.000 0.984 4 F HN 0.100 nan 8.300 nan 0.000 0.472 5 E N -0.096 120.176 120.200 0.119 0.000 2.118 5 E HA -0.290 4.059 4.350 -0.002 0.000 0.195 5 E C 2.171 178.693 176.600 -0.129 0.000 0.992 5 E CA 1.521 57.902 56.400 -0.032 0.000 0.804 5 E CB -0.295 29.302 29.700 -0.172 0.000 0.741 5 E HN 0.451 nan 8.360 nan 0.000 0.458 6 M N 0.597 120.044 119.600 -0.255 0.000 2.077 6 M HA -0.179 4.300 4.480 -0.002 0.000 0.261 6 M C 2.124 178.304 176.300 -0.199 0.000 1.070 6 M CA 1.493 56.553 55.300 -0.400 0.000 1.125 6 M CB 0.010 32.346 32.600 -0.441 0.000 1.339 6 M HN 0.110 nan 8.290 nan 0.000 0.409 7 L N -0.181 120.964 121.223 -0.131 0.000 2.083 7 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 7 L C 2.656 179.457 176.870 -0.116 0.000 1.083 7 L CA 1.193 55.955 54.840 -0.129 0.000 0.752 7 L CB -0.644 41.289 42.059 -0.210 0.000 0.899 7 L HN 0.341 nan 8.230 nan 0.000 0.433 8 R N 0.693 121.145 120.500 -0.080 0.000 2.117 8 R HA -0.187 4.152 4.340 -0.002 0.000 0.243 8 R C 1.986 178.242 176.300 -0.073 0.000 1.143 8 R CA 1.714 57.723 56.100 -0.152 0.000 0.968 8 R CB -0.489 29.771 30.300 -0.066 0.000 0.863 8 R HN 0.287 nan 8.270 nan 0.000 0.444 9 I N 0.122 120.684 120.570 -0.014 0.000 2.233 9 I HA -0.210 3.959 4.170 -0.002 0.000 0.243 9 I C 1.587 177.745 176.117 0.068 0.000 1.093 9 I CA 1.447 62.775 61.300 0.046 0.000 1.380 9 I CB -0.228 37.858 38.000 0.142 0.000 1.067 9 I HN 0.170 nan 8.210 nan 0.000 0.413 10 D N 0.428 120.889 120.400 0.102 0.000 2.144 10 D HA -0.146 4.493 4.640 -0.002 0.000 0.200 10 D C 2.045 178.388 176.300 0.072 0.000 0.978 10 D CA 1.117 55.187 54.000 0.118 0.000 0.833 10 D CB -0.018 40.877 40.800 0.159 0.000 0.961 10 D HN 0.333 nan 8.370 nan 0.000 0.470 11 E N -0.124 120.092 120.200 0.027 0.000 2.364 11 E HA 0.215 4.564 4.350 -0.002 0.000 0.196 11 E C 1.371 177.974 176.600 0.004 0.000 0.990 11 E CA 0.493 56.927 56.400 0.057 0.000 0.886 11 E CB 0.734 30.477 29.700 0.071 0.000 0.866 11 E HN 0.206 nan 8.360 nan 0.000 0.493 12 G N 1.483 110.252 108.800 -0.050 0.000 2.725 12 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.220 12 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.220 12 G C -1.028 173.811 174.900 -0.102 0.000 1.357 12 G CA -0.170 44.882 45.100 -0.081 0.000 0.866 12 G HN 0.189 nan 8.290 nan 0.000 0.548 13 L N -0.252 120.908 121.223 -0.105 0.000 2.516 13 L HA 0.874 5.213 4.340 -0.002 0.000 0.267 13 L C -0.287 176.539 176.870 -0.074 0.000 0.957 13 L CA -0.625 54.169 54.840 -0.076 0.000 0.860 13 L CB 1.730 43.745 42.059 -0.074 0.000 1.265 13 L HN 0.875 nan 8.230 nan 0.000 0.403 14 R N 5.302 125.789 120.500 -0.020 0.000 2.621 14 R HA 0.539 4.878 4.340 -0.002 0.000 0.284 14 R C -0.432 175.937 176.300 0.115 0.000 0.998 14 R CA -0.732 55.363 56.100 -0.008 0.000 0.895 14 R CB 1.987 32.180 30.300 -0.179 0.000 1.195 14 R HN 0.704 nan 8.270 nan 0.000 0.450 15 L N 1.747 123.019 121.223 0.082 0.000 2.769 15 L HA 0.248 4.587 4.340 -0.002 0.000 0.240 15 L C 0.064 176.992 176.870 0.096 0.000 1.163 15 L CA -0.032 54.859 54.840 0.086 0.000 0.962 15 L CB -0.066 42.023 42.059 0.048 0.000 1.258 15 L HN 0.393 nan 8.230 nan 0.000 0.513 16 K N 0.627 121.110 120.400 0.138 0.000 2.426 16 K HA 0.479 4.798 4.320 -0.002 0.000 0.251 16 K C -0.419 176.306 176.600 0.207 0.000 0.941 16 K CA -0.536 55.829 56.287 0.130 0.000 0.808 16 K CB 1.521 34.080 32.500 0.099 0.000 1.265 16 K HN -0.078 nan 8.250 nan 0.000 0.432 17 I N 4.649 125.299 120.570 0.134 0.000 2.880 17 I HA 0.023 4.192 4.170 -0.002 0.000 0.296 17 I C -0.164 176.091 176.117 0.231 0.000 1.220 17 I CA 0.418 61.787 61.300 0.115 0.000 1.435 17 I CB -0.214 37.797 38.000 0.020 0.000 1.339 17 I HN 0.744 nan 8.210 nan 0.000 0.583 18 Y N 4.061 124.468 120.300 0.179 0.000 2.677 18 Y HA 0.621 5.170 4.550 -0.002 0.000 0.334 18 Y C -1.233 174.775 175.900 0.180 0.000 1.154 18 Y CA -1.562 56.634 58.100 0.160 0.000 1.070 18 Y CB 0.957 39.474 38.460 0.093 0.000 1.294 18 Y HN 0.245 nan 8.280 nan 0.000 0.475 19 K N 2.162 122.693 120.400 0.217 0.000 2.185 19 K HA 0.221 4.540 4.320 -0.002 0.000 0.269 19 K C -0.946 175.741 176.600 0.146 0.000 0.987 19 K CA -0.730 55.567 56.287 0.016 0.000 0.865 19 K CB 1.584 34.031 32.500 -0.089 0.000 1.090 19 K HN 0.882 nan 8.250 nan 0.000 0.450 20 D N 0.600 121.023 120.400 0.037 0.000 2.348 20 D HA -0.077 4.562 4.640 -0.002 0.000 0.272 20 D C 1.215 177.543 176.300 0.047 0.000 1.237 20 D CA -0.056 54.026 54.000 0.136 0.000 1.042 20 D CB -0.179 40.697 40.800 0.128 0.000 1.117 20 D HN 0.538 nan 8.370 nan 0.000 0.548 21 T N -3.200 111.388 114.554 0.058 0.000 2.915 21 T HA -0.102 4.247 4.350 -0.002 0.000 0.269 21 T C 1.079 175.739 174.700 -0.067 0.000 1.071 21 T CA 0.812 62.919 62.100 0.012 0.000 1.132 21 T CB -0.239 68.654 68.868 0.042 0.000 0.878 21 T HN 0.366 nan 8.240 nan 0.000 0.479 22 E N 0.992 121.103 120.200 -0.147 0.000 2.474 22 E HA 0.246 4.595 4.350 -0.002 0.000 0.194 22 E C 1.588 177.808 176.600 -0.634 0.000 1.041 22 E CA 0.578 56.767 56.400 -0.351 0.000 0.874 22 E CB 0.109 29.576 29.700 -0.390 0.000 0.914 22 E HN 0.746 nan 8.360 nan 0.000 0.498 23 G N 1.077 109.587 108.800 -0.484 0.000 2.131 23 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.223 23 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.223 23 G C -0.197 174.383 174.900 -0.533 0.000 0.990 23 G CA -0.118 44.714 45.100 -0.446 0.000 0.671 23 G HN 0.250 nan 8.290 nan 0.000 0.521 24 Y N -0.773 119.424 120.300 -0.171 0.000 2.376 24 Y HA 0.597 5.146 4.550 -0.002 0.000 0.325 24 Y C 0.908 176.671 175.900 -0.228 0.000 1.199 24 Y CA -1.345 56.627 58.100 -0.212 0.000 1.206 24 Y CB 0.887 39.285 38.460 -0.104 0.000 1.229 24 Y HN 0.153 nan 8.280 nan 0.000 0.480 25 Y N 1.619 121.979 120.300 0.100 0.000 2.569 25 Y HA 0.172 4.721 4.550 -0.002 0.000 0.332 25 Y C 0.386 176.210 175.900 -0.127 0.000 1.120 25 Y CA 0.234 58.309 58.100 -0.041 0.000 1.416 25 Y CB 0.479 38.934 38.460 -0.009 0.000 1.210 25 Y HN 0.534 nan 8.280 nan 0.000 0.528 26 T N 4.252 118.697 114.554 -0.183 0.000 2.901 26 T HA 0.614 4.963 4.350 -0.002 0.000 0.293 26 T C -1.171 173.243 174.700 -0.477 0.000 1.084 26 T CA -0.921 60.955 62.100 -0.375 0.000 1.008 26 T CB 1.866 70.343 68.868 -0.652 0.000 1.170 26 T HN 0.479 nan 8.240 nan 0.000 0.509 27 M N 0.800 120.306 119.600 -0.157 0.000 2.484 27 M HA 0.631 5.110 4.480 -0.002 0.000 0.289 27 M C 0.341 176.808 176.300 0.279 0.000 1.206 27 M CA 0.814 56.168 55.300 0.091 0.000 0.892 27 M CB 1.137 33.800 32.600 0.104 0.000 1.712 27 M HN 1.001 nan 8.290 nan 0.000 0.462 28 G N 3.375 112.378 108.800 0.337 0.000 2.536 28 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.277 28 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.277 28 G C -0.163 174.868 174.900 0.219 0.000 1.155 28 G CA 0.106 45.341 45.100 0.225 0.000 0.960 28 G HN 1.011 nan 8.290 nan 0.000 0.544 29 I N 2.943 123.605 120.570 0.153 0.000 2.373 29 I HA 0.463 4.632 4.170 -0.002 0.000 0.287 29 I C 1.467 177.757 176.117 0.290 0.000 1.124 29 I CA 0.771 62.092 61.300 0.035 0.000 1.273 29 I CB 0.082 37.801 38.000 -0.468 0.000 1.578 29 I HN 1.769 nan 8.210 nan 0.000 0.572 30 G N 2.381 111.401 108.800 0.367 0.000 2.179 30 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.257 30 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.257 30 G C 0.243 175.297 174.900 0.257 0.000 1.010 30 G CA 0.093 45.430 45.100 0.395 0.000 0.736 30 G HN 0.745 nan 8.290 nan 0.000 0.513 31 H N -0.209 118.961 119.070 0.168 0.000 3.089 31 H HA 0.487 5.042 4.556 -0.002 0.000 0.262 31 H C 0.863 176.184 175.328 -0.011 0.000 1.160 31 H CA -0.697 55.386 56.048 0.058 0.000 1.482 31 H CB 0.200 30.022 29.762 0.100 0.000 1.511 31 H HN 0.408 nan 8.280 nan 0.000 0.483 32 L N 5.169 126.133 121.223 -0.431 0.000 2.490 32 L HA 0.037 4.376 4.340 -0.002 0.000 0.274 32 L C -0.159 176.564 176.870 -0.246 0.000 1.201 32 L CA 0.494 55.178 54.840 -0.259 0.000 0.869 32 L CB 0.399 42.319 42.059 -0.231 0.000 1.123 32 L HN 0.848 nan 8.230 nan 0.000 0.484 33 L N 2.707 123.891 121.223 -0.064 0.000 2.269 33 L HA 0.279 4.618 4.340 -0.002 0.000 0.200 33 L C 0.734 177.594 176.870 -0.015 0.000 1.069 33 L CA 0.670 55.515 54.840 0.009 0.000 0.804 33 L CB 0.024 42.126 42.059 0.072 0.000 0.987 33 L HN 0.798 nan 8.230 nan 0.000 0.468 34 T N -1.705 112.848 114.554 -0.002 0.000 2.957 34 T HA 0.211 4.560 4.350 -0.002 0.000 0.336 34 T C -0.304 174.351 174.700 -0.075 0.000 1.462 34 T CA -0.620 61.464 62.100 -0.026 0.000 1.073 34 T CB 1.608 70.501 68.868 0.042 0.000 1.319 34 T HN -0.022 nan 8.240 nan 0.000 0.485 35 K N 1.203 121.472 120.400 -0.219 0.000 2.426 35 K HA 0.180 4.499 4.320 -0.002 0.000 0.193 35 K C 1.053 177.632 176.600 -0.034 0.000 1.028 35 K CA 0.018 56.044 56.287 -0.436 0.000 1.047 35 K CB 0.269 32.397 32.500 -0.621 0.000 0.821 35 K HN 0.503 nan 8.250 nan 0.000 0.513 36 S N 1.153 116.873 115.700 0.034 0.000 2.603 36 S HA 0.145 4.614 4.470 -0.002 0.000 0.268 36 S C -1.768 172.953 174.600 0.200 0.000 1.317 36 S CA -1.351 56.910 58.200 0.101 0.000 1.012 36 S CB 0.778 64.022 63.200 0.074 0.000 0.926 36 S HN -0.110 nan 8.310 nan 0.000 0.539 37 P HA 0.123 nan 4.420 nan 0.000 0.231 37 P C 0.209 177.696 177.300 0.312 0.000 1.168 37 P CA 0.234 63.452 63.100 0.197 0.000 0.779 37 P CB -0.041 31.726 31.700 0.112 0.000 0.844 38 S N 0.455 116.287 115.700 0.220 0.000 2.505 38 S HA 0.139 4.608 4.470 -0.002 0.000 0.276 38 S C 1.154 175.785 174.600 0.051 0.000 1.274 38 S CA -0.571 57.710 58.200 0.135 0.000 1.053 38 S CB 0.040 63.276 63.200 0.060 0.000 0.919 38 S HN -0.146 nan 8.310 nan 0.000 0.490 39 L N 5.999 127.165 121.223 -0.095 0.000 2.201 39 L HA 0.022 4.361 4.340 -0.002 0.000 0.212 39 L C 1.705 178.404 176.870 -0.286 0.000 1.105 39 L CA 1.770 56.332 54.840 -0.464 0.000 0.775 39 L CB -0.671 41.200 42.059 -0.314 0.000 0.913 39 L HN 0.582 nan 8.230 nan 0.000 0.440 40 N N 0.111 118.732 118.700 -0.133 0.000 2.135 40 N HA -0.064 4.675 4.740 -0.002 0.000 0.186 40 N C 1.879 177.347 175.510 -0.071 0.000 1.027 40 N CA 1.525 54.524 53.050 -0.084 0.000 0.849 40 N CB -0.489 37.973 38.487 -0.042 0.000 1.002 40 N HN 0.456 nan 8.380 nan 0.000 0.425 41 A N 0.790 123.581 122.820 -0.048 0.000 1.940 41 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 41 A C 2.292 179.852 177.584 -0.039 0.000 1.176 41 A CA 2.016 54.039 52.037 -0.023 0.000 0.631 41 A CB -0.811 18.196 19.000 0.012 0.000 0.814 41 A HN 0.327 nan 8.150 nan 0.000 0.446 42 A N -0.543 122.219 122.820 -0.097 0.000 1.898 42 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 42 A C 2.109 179.634 177.584 -0.099 0.000 1.181 42 A CA 1.769 53.739 52.037 -0.110 0.000 0.620 42 A CB -0.379 18.421 19.000 -0.334 0.000 0.819 42 A HN 0.507 nan 8.150 nan 0.000 0.442 43 K N -0.432 119.890 120.400 -0.131 0.000 2.097 43 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 43 K C 2.457 179.028 176.600 -0.048 0.000 1.049 43 K CA 1.320 57.555 56.287 -0.088 0.000 0.933 43 K CB -0.156 32.289 32.500 -0.091 0.000 0.717 43 K HN 0.463 nan 8.250 nan 0.000 0.442 44 S N 0.746 116.421 115.700 -0.042 0.000 2.355 44 S HA -0.148 4.321 4.470 -0.002 0.000 0.222 44 S C 1.765 176.359 174.600 -0.011 0.000 1.031 44 S CA 1.180 59.367 58.200 -0.023 0.000 0.993 44 S CB -0.110 63.079 63.200 -0.019 0.000 0.859 44 S HN 0.208 nan 8.310 nan 0.000 0.453 45 E N 0.930 121.127 120.200 -0.006 0.000 2.110 45 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 45 E C 2.078 178.690 176.600 0.020 0.000 0.988 45 E CA 0.827 57.235 56.400 0.014 0.000 0.804 45 E CB -0.660 29.056 29.700 0.026 0.000 0.745 45 E HN 0.468 nan 8.360 nan 0.000 0.458 46 L N 2.024 123.252 121.223 0.009 0.000 1.990 46 L HA -0.206 4.133 4.340 -0.002 0.000 0.213 46 L C 1.552 178.419 176.870 -0.005 0.000 1.072 46 L CA 2.034 56.879 54.840 0.008 0.000 0.755 46 L CB -0.620 41.436 42.059 -0.004 0.000 0.889 46 L HN -0.065 nan 8.230 nan 0.000 0.432 47 D N -0.531 119.864 120.400 -0.008 0.000 2.144 47 D HA -0.212 4.427 4.640 -0.002 0.000 0.200 47 D C 2.144 178.439 176.300 -0.008 0.000 0.978 47 D CA 1.399 55.394 54.000 -0.009 0.000 0.833 47 D CB -0.087 40.706 40.800 -0.011 0.000 0.961 47 D HN 0.439 nan 8.370 nan 0.000 0.470 48 K N 0.822 121.220 120.400 -0.004 0.000 2.097 48 K HA -0.089 4.230 4.320 -0.002 0.000 0.206 48 K C 1.943 178.542 176.600 -0.002 0.000 1.049 48 K CA 1.315 57.602 56.287 -0.001 0.000 0.933 48 K CB -0.002 32.501 32.500 0.004 0.000 0.717 48 K HN 0.018 nan 8.250 nan 0.000 0.442 49 A N 0.990 123.808 122.820 -0.004 0.000 1.898 49 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 49 A C 1.982 179.542 177.584 -0.040 0.000 1.181 49 A CA 1.175 53.197 52.037 -0.024 0.000 0.620 49 A CB -0.307 18.665 19.000 -0.047 0.000 0.819 49 A HN 0.303 nan 8.150 nan 0.000 0.442 50 I N -1.450 119.101 120.570 -0.033 0.000 2.852 50 I HA 0.097 4.266 4.170 -0.002 0.000 0.264 50 I C 1.795 177.902 176.117 -0.016 0.000 1.179 50 I CA 1.425 62.708 61.300 -0.028 0.000 1.480 50 I CB -1.344 36.642 38.000 -0.022 0.000 1.111 50 I HN 0.544 nan 8.210 nan 0.000 0.441 51 G N 2.664 111.457 108.800 -0.012 0.000 2.140 51 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.211 51 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.211 51 G C 0.346 175.242 174.900 -0.006 0.000 1.013 51 G CA 0.388 45.483 45.100 -0.008 0.000 0.705 51 G HN 0.618 nan 8.290 nan 0.000 0.508 52 R N -2.266 118.230 120.500 -0.007 0.000 2.780 52 R HA 0.381 4.720 4.340 -0.002 0.000 0.280 52 R C -1.354 174.942 176.300 -0.006 0.000 1.016 52 R CA -0.816 55.281 56.100 -0.006 0.000 0.854 52 R CB -0.102 30.195 30.300 -0.005 0.000 1.293 52 R HN 0.038 nan 8.270 nan 0.000 0.483 53 N N 0.497 119.193 118.700 -0.006 0.000 2.415 53 N HA 0.081 4.820 4.740 -0.002 0.000 0.250 53 N C 0.551 176.057 175.510 -0.006 0.000 1.127 53 N CA 0.335 53.381 53.050 -0.007 0.000 0.945 53 N CB 1.272 39.756 38.487 -0.006 0.000 1.196 53 N HN 0.637 nan 8.380 nan 0.000 0.499 54 T N -0.394 114.155 114.554 -0.007 0.000 3.044 54 T HA 0.028 4.377 4.350 -0.002 0.000 0.255 54 T C 0.788 175.486 174.700 -0.004 0.000 1.073 54 T CA -0.053 62.045 62.100 -0.004 0.000 1.125 54 T CB -0.161 68.705 68.868 -0.003 0.000 0.908 54 T HN 0.673 nan 8.240 nan 0.000 0.480 55 N N 1.091 119.785 118.700 -0.009 0.000 2.754 55 N HA -0.235 4.504 4.740 -0.002 0.000 0.248 55 N C 0.917 176.421 175.510 -0.010 0.000 1.093 55 N CA 0.496 53.539 53.050 -0.011 0.000 0.699 55 N CB -1.485 36.998 38.487 -0.007 0.000 1.016 55 N HN 1.002 nan 8.380 nan 0.000 0.552 56 G N -1.783 107.009 108.800 -0.012 0.000 2.162 56 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.260 56 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.260 56 G C -0.081 174.828 174.900 0.016 0.000 0.976 56 G CA 0.538 45.634 45.100 -0.007 0.000 0.655 56 G HN 0.574 nan 8.290 nan 0.000 0.533 57 V N 1.664 121.588 119.914 0.016 0.000 2.709 57 V HA 0.795 4.914 4.120 -0.002 0.000 0.308 57 V C 0.462 176.569 176.094 0.022 0.000 1.062 57 V CA -0.386 61.930 62.300 0.026 0.000 0.901 57 V CB 1.915 33.750 31.823 0.021 0.000 1.003 57 V HN 0.707 nan 8.190 nan 0.000 0.425 58 I N 0.799 121.387 120.570 0.029 0.000 3.206 58 I HA 0.892 5.061 4.170 -0.002 0.000 0.313 58 I C 0.181 176.312 176.117 0.023 0.000 1.103 58 I CA -0.682 60.632 61.300 0.022 0.000 0.985 58 I CB 2.468 40.481 38.000 0.022 0.000 1.240 58 I HN 0.647 nan 8.210 nan 0.000 0.464 59 T N -1.499 113.066 114.554 0.019 0.000 2.912 59 T HA 0.324 4.673 4.350 -0.002 0.000 0.280 59 T C 0.745 175.458 174.700 0.023 0.000 0.989 59 T CA -0.522 61.588 62.100 0.018 0.000 0.995 59 T CB 1.792 70.668 68.868 0.012 0.000 1.077 59 T HN 0.872 nan 8.240 nan 0.000 0.531 60 K N 0.111 120.523 120.400 0.020 0.000 2.063 60 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 60 K C 1.493 178.111 176.600 0.030 0.000 1.048 60 K CA 1.918 58.219 56.287 0.023 0.000 0.928 60 K CB -0.303 32.205 32.500 0.013 0.000 0.713 60 K HN 0.614 nan 8.250 nan 0.000 0.442 61 D N 0.733 121.147 120.400 0.023 0.000 2.092 61 D HA -0.172 4.467 4.640 -0.002 0.000 0.193 61 D C 1.752 178.071 176.300 0.032 0.000 0.994 61 D CA 1.326 55.340 54.000 0.023 0.000 0.828 61 D CB -0.171 40.636 40.800 0.012 0.000 0.963 61 D HN 0.364 nan 8.370 nan 0.000 0.450 62 E N 0.487 120.703 120.200 0.025 0.000 2.085 62 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 62 E C 2.091 178.714 176.600 0.038 0.000 0.994 62 E CA 1.023 57.436 56.400 0.022 0.000 0.801 62 E CB -0.063 29.644 29.700 0.013 0.000 0.743 62 E HN 0.205 nan 8.360 nan 0.000 0.453 63 A N 1.194 124.046 122.820 0.054 0.000 1.933 63 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 63 A C 1.895 179.570 177.584 0.152 0.000 1.175 63 A CA 1.495 53.583 52.037 0.085 0.000 0.628 63 A CB -0.338 18.704 19.000 0.069 0.000 0.814 63 A HN 0.169 nan 8.150 nan 0.000 0.444 64 E N -0.773 119.511 120.200 0.139 0.000 2.152 64 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 64 E C 2.051 178.774 176.600 0.205 0.000 0.983 64 E CA 1.064 57.594 56.400 0.217 0.000 0.818 64 E CB -0.052 29.729 29.700 0.136 0.000 0.758 64 E HN 0.660 nan 8.360 nan 0.000 0.467 65 K N 1.024 121.493 120.400 0.116 0.000 2.057 65 K HA -0.104 4.215 4.320 -0.002 0.000 0.206 65 K C 2.093 178.756 176.600 0.106 0.000 1.050 65 K CA 0.678 57.014 56.287 0.083 0.000 0.935 65 K CB 0.028 32.551 32.500 0.038 0.000 0.715 65 K HN 0.067 nan 8.250 nan 0.000 0.439 66 L N 0.323 121.604 121.223 0.097 0.000 2.042 66 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 66 L C 2.405 179.440 176.870 0.276 0.000 1.076 66 L CA 1.595 56.479 54.840 0.073 0.000 0.749 66 L CB -0.504 41.520 42.059 -0.060 0.000 0.893 66 L HN 0.280 nan 8.230 nan 0.000 0.432 67 F N 0.801 120.852 119.950 0.168 0.000 2.102 67 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 67 F C 2.520 178.515 175.800 0.324 0.000 1.105 67 F CA 1.240 59.410 58.000 0.284 0.000 1.239 67 F CB -0.056 39.093 39.000 0.250 0.000 0.991 67 F HN 0.149 nan 8.300 nan 0.000 0.474 68 N N 0.675 119.478 118.700 0.171 0.000 2.104 68 N HA -0.216 4.523 4.740 -0.002 0.000 0.190 68 N C 1.700 177.273 175.510 0.105 0.000 1.024 68 N CA 1.654 54.767 53.050 0.105 0.000 0.853 68 N CB -0.482 38.040 38.487 0.058 0.000 1.008 68 N HN 0.553 nan 8.380 nan 0.000 0.424 69 Q N 0.302 120.171 119.800 0.116 0.000 2.119 69 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 69 Q C 1.123 177.192 176.000 0.114 0.000 0.972 69 Q CA 0.990 56.850 55.803 0.096 0.000 0.847 69 Q CB 0.016 28.804 28.738 0.084 0.000 0.903 69 Q HN 0.307 nan 8.270 nan 0.000 0.433 70 D N -0.010 120.504 120.400 0.189 0.000 2.117 70 D HA -0.116 4.523 4.640 -0.002 0.000 0.197 70 D C 1.978 178.398 176.300 0.200 0.000 0.987 70 D CA 0.823 54.949 54.000 0.211 0.000 0.829 70 D CB -0.110 40.895 40.800 0.341 0.000 0.961 70 D HN 0.030 nan 8.370 nan 0.000 0.460 71 V N 0.972 120.956 119.914 0.117 0.000 2.261 71 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 71 V C 2.090 178.159 176.094 -0.042 0.000 1.047 71 V CA 1.855 64.110 62.300 -0.075 0.000 1.015 71 V CB -0.488 30.987 31.823 -0.579 0.000 0.642 71 V HN 0.073 nan 8.190 nan 0.000 0.446 72 D N 0.042 120.443 120.400 0.001 0.000 2.133 72 D HA -0.186 4.453 4.640 -0.002 0.000 0.195 72 D C 2.095 178.397 176.300 0.005 0.000 0.997 72 D CA 1.665 55.673 54.000 0.013 0.000 0.840 72 D CB -0.188 40.636 40.800 0.040 0.000 0.947 72 D HN 0.412 nan 8.370 nan 0.000 0.452 73 A N 0.041 122.873 122.820 0.020 0.000 1.969 73 A HA 0.102 4.421 4.320 -0.002 0.000 0.218 73 A C 2.257 179.833 177.584 -0.014 0.000 1.169 73 A CA 1.813 53.852 52.037 0.003 0.000 0.635 73 A CB -0.717 18.288 19.000 0.008 0.000 0.810 73 A HN 0.279 nan 8.150 nan 0.000 0.445 74 A N -0.423 122.401 122.820 0.007 0.000 1.898 74 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 74 A C 2.215 179.767 177.584 -0.054 0.000 1.181 74 A CA 1.713 53.752 52.037 0.003 0.000 0.620 74 A CB -0.930 18.125 19.000 0.092 0.000 0.819 74 A HN 0.345 nan 8.150 nan 0.000 0.442 75 V N 0.261 120.135 119.914 -0.066 0.000 2.255 75 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 75 V C 2.738 178.732 176.094 -0.168 0.000 1.051 75 V CA 2.136 64.354 62.300 -0.136 0.000 1.018 75 V CB -0.779 30.996 31.823 -0.081 0.000 0.641 75 V HN 0.452 nan 8.190 nan 0.000 0.445 76 R N 0.306 120.749 120.500 -0.095 0.000 2.120 76 R HA -0.086 4.253 4.340 -0.002 0.000 0.234 76 R C 2.357 178.606 176.300 -0.085 0.000 1.123 76 R CA 1.381 57.433 56.100 -0.080 0.000 0.975 76 R CB -1.263 29.011 30.300 -0.043 0.000 0.866 76 R HN 0.604 nan 8.270 nan 0.000 0.446 77 G N 1.017 109.768 108.800 -0.081 0.000 2.414 77 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.215 77 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.215 77 G C 1.639 176.479 174.900 -0.099 0.000 1.188 77 G CA 0.409 45.464 45.100 -0.074 0.000 0.783 77 G HN 0.211 nan 8.290 nan 0.000 0.537 78 I N 0.609 121.092 120.570 -0.146 0.000 2.145 78 I HA -0.237 3.932 4.170 -0.002 0.000 0.244 78 I C 2.736 178.735 176.117 -0.197 0.000 1.075 78 I CA 1.034 62.214 61.300 -0.199 0.000 1.332 78 I CB -0.208 37.557 38.000 -0.391 0.000 1.033 78 I HN 0.142 nan 8.210 nan 0.000 0.410 79 L N 0.082 121.170 121.223 -0.224 0.000 2.141 79 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 79 L C 2.491 179.311 176.870 -0.083 0.000 1.094 79 L CA 1.193 55.936 54.840 -0.162 0.000 0.763 79 L CB -0.591 41.386 42.059 -0.137 0.000 0.908 79 L HN 0.245 nan 8.230 nan 0.000 0.437 80 R N -0.368 120.088 120.500 -0.073 0.000 2.299 80 R HA 0.023 4.362 4.340 -0.002 0.000 0.197 80 R C 0.682 176.960 176.300 -0.037 0.000 0.971 80 R CA 0.019 56.092 56.100 -0.045 0.000 1.030 80 R CB -0.518 29.760 30.300 -0.038 0.000 0.932 80 R HN 0.266 nan 8.270 nan 0.000 0.477 81 N N 1.375 120.048 118.700 -0.044 0.000 2.408 81 N HA 0.100 4.839 4.740 -0.002 0.000 0.257 81 N C 0.576 176.077 175.510 -0.015 0.000 1.064 81 N CA 0.078 53.111 53.050 -0.029 0.000 0.952 81 N CB 1.590 40.059 38.487 -0.031 0.000 1.093 81 N HN 0.061 nan 8.380 nan 0.000 0.490 82 A N 4.550 127.365 122.820 -0.008 0.000 1.978 82 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 82 A C 1.858 179.446 177.584 0.007 0.000 1.170 82 A CA 1.530 53.567 52.037 -0.000 0.000 0.636 82 A CB -0.024 18.976 19.000 0.000 0.000 0.810 82 A HN 0.701 nan 8.150 nan 0.000 0.448 83 K N -0.735 119.669 120.400 0.007 0.000 2.314 83 K HA 0.289 4.608 4.320 -0.002 0.000 0.198 83 K C 1.593 178.206 176.600 0.021 0.000 1.045 83 K CA 0.436 56.731 56.287 0.014 0.000 0.988 83 K CB -0.062 32.447 32.500 0.015 0.000 0.783 83 K HN 0.478 nan 8.250 nan 0.000 0.484 84 L N 0.043 121.276 121.223 0.016 0.000 2.145 84 L HA 0.051 4.390 4.340 -0.002 0.000 0.201 84 L C 2.262 179.167 176.870 0.059 0.000 1.075 84 L CA 0.607 55.464 54.840 0.029 0.000 0.773 84 L CB -0.293 41.764 42.059 -0.003 0.000 0.936 84 L HN 0.041 nan 8.230 nan 0.000 0.451 85 K N 0.711 121.126 120.400 0.025 0.000 2.052 85 K HA -0.220 4.099 4.320 -0.002 0.000 0.215 85 K C -0.641 176.030 176.600 0.118 0.000 1.053 85 K CA 2.316 58.632 56.287 0.048 0.000 0.934 85 K CB -0.894 31.617 32.500 0.018 0.000 0.717 85 K HN 0.162 nan 8.250 nan 0.000 0.450 86 P HA -0.120 nan 4.420 nan 0.000 0.218 86 P C 1.377 178.734 177.300 0.095 0.000 1.149 86 P CA 1.036 64.182 63.100 0.077 0.000 0.817 86 P CB 0.012 31.739 31.700 0.044 0.000 0.785 87 V N -1.049 118.928 119.914 0.104 0.000 2.307 87 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 87 V C 2.490 178.672 176.094 0.147 0.000 1.045 87 V CA 1.666 64.027 62.300 0.102 0.000 1.024 87 V CB -1.550 30.323 31.823 0.082 0.000 0.651 87 V HN -0.011 nan 8.190 nan 0.000 0.449 88 Y N 1.453 121.780 120.300 0.045 0.000 2.165 88 Y HA -0.274 4.275 4.550 -0.003 0.000 0.286 88 Y C 2.324 178.254 175.900 0.049 0.000 1.155 88 Y CA 2.105 60.237 58.100 0.054 0.000 1.164 88 Y CB -0.257 38.225 38.460 0.037 0.000 0.978 88 Y HN 0.302 nan 8.280 nan 0.000 0.513 89 D N -0.850 119.677 120.400 0.211 0.000 2.178 89 D HA -0.145 4.494 4.640 -0.002 0.000 0.202 89 D C 2.334 178.653 176.300 0.032 0.000 0.974 89 D CA 1.535 55.604 54.000 0.116 0.000 0.841 89 D CB -0.367 40.508 40.800 0.124 0.000 0.953 89 D HN 0.489 nan 8.370 nan 0.000 0.478 90 S N -0.665 115.060 115.700 0.043 0.000 2.561 90 S HA 0.032 4.501 4.470 -0.002 0.000 0.225 90 S C 0.981 175.609 174.600 0.047 0.000 0.977 90 S CA -0.106 58.117 58.200 0.038 0.000 0.926 90 S CB -0.099 63.128 63.200 0.045 0.000 0.769 90 S HN 0.085 nan 8.310 nan 0.000 0.533 91 L N 2.755 123.981 121.223 0.005 0.000 2.399 91 L HA 0.393 4.732 4.340 -0.002 0.000 0.265 91 L C 0.446 177.276 176.870 -0.068 0.000 1.089 91 L CA -0.951 53.897 54.840 0.012 0.000 0.802 91 L CB 0.652 42.697 42.059 -0.023 0.000 1.180 91 L HN 0.381 nan 8.230 nan 0.000 0.454 92 D N 1.027 121.393 120.400 -0.057 0.000 2.354 92 D HA 0.109 4.748 4.640 -0.002 0.000 0.247 92 D C 0.663 176.868 176.300 -0.159 0.000 1.138 92 D CA -0.230 53.711 54.000 -0.099 0.000 0.958 92 D CB 1.697 42.434 40.800 -0.104 0.000 1.144 92 D HN 0.566 nan 8.370 nan 0.000 0.458 93 A N 1.231 123.970 122.820 -0.135 0.000 1.933 93 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 93 A C 2.344 179.822 177.584 -0.176 0.000 1.175 93 A CA 1.413 53.375 52.037 -0.124 0.000 0.628 93 A CB -0.834 18.142 19.000 -0.041 0.000 0.814 93 A HN 0.458 nan 8.150 nan 0.000 0.444 94 V N -0.020 119.718 119.914 -0.294 0.000 2.261 94 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 94 V C 2.611 178.381 176.094 -0.540 0.000 1.047 94 V CA 2.281 64.222 62.300 -0.599 0.000 1.015 94 V CB -0.826 30.507 31.823 -0.816 0.000 0.642 94 V HN 0.534 nan 8.190 nan 0.000 0.446 95 R N -0.395 119.867 120.500 -0.398 0.000 2.120 95 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 95 R C 2.521 178.710 176.300 -0.186 0.000 1.123 95 R CA 1.291 57.214 56.100 -0.294 0.000 0.975 95 R CB -0.346 29.879 30.300 -0.125 0.000 0.866 95 R HN 0.465 nan 8.270 nan 0.000 0.446 96 R N 0.318 120.700 120.500 -0.197 0.000 2.105 96 R HA -0.119 4.220 4.340 -0.002 0.000 0.239 96 R C 2.335 178.603 176.300 -0.053 0.000 1.135 96 R CA 1.443 57.432 56.100 -0.185 0.000 0.967 96 R CB -0.365 29.703 30.300 -0.388 0.000 0.861 96 R HN 0.218 nan 8.270 nan 0.000 0.442 97 A N 1.057 123.809 122.820 -0.114 0.000 1.940 97 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 97 A C 2.347 179.847 177.584 -0.139 0.000 1.176 97 A CA 1.821 53.824 52.037 -0.057 0.000 0.631 97 A CB -0.694 18.356 19.000 0.084 0.000 0.814 97 A HN 0.431 nan 8.150 nan 0.000 0.446 98 A N -0.696 121.913 122.820 -0.351 0.000 1.902 98 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 98 A C 2.130 179.547 177.584 -0.279 0.000 1.181 98 A CA 1.759 53.446 52.037 -0.583 0.000 0.623 98 A CB -0.582 17.451 19.000 -1.612 0.000 0.818 98 A HN 0.646 nan 8.150 nan 0.000 0.443 99 L N 0.011 121.241 121.223 0.011 0.000 2.093 99 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 99 L C 2.219 179.168 176.870 0.131 0.000 1.085 99 L CA 1.496 56.497 54.840 0.268 0.000 0.755 99 L CB -0.430 41.848 42.059 0.364 0.000 0.904 99 L HN 0.451 nan 8.230 nan 0.000 0.435 100 I N -0.359 120.278 120.570 0.112 0.000 2.127 100 I HA -0.360 3.809 4.170 -0.002 0.000 0.241 100 I C 2.419 178.576 176.117 0.067 0.000 1.075 100 I CA 1.632 62.979 61.300 0.079 0.000 1.334 100 I CB -0.717 37.314 38.000 0.052 0.000 1.040 100 I HN 0.437 nan 8.210 nan 0.000 0.405 101 N N 1.313 120.027 118.700 0.022 0.000 2.037 101 N HA -0.239 4.500 4.740 -0.002 0.000 0.196 101 N C 1.963 177.542 175.510 0.115 0.000 1.034 101 N CA 2.020 55.098 53.050 0.046 0.000 0.861 101 N CB -0.187 38.322 38.487 0.037 0.000 1.039 101 N HN 0.291 nan 8.380 nan 0.000 0.427 102 M N -0.117 119.510 119.600 0.044 0.000 2.117 102 M HA -0.132 4.347 4.480 -0.002 0.000 0.262 102 M C 2.208 178.475 176.300 -0.054 0.000 1.065 102 M CA 0.992 56.240 55.300 -0.087 0.000 1.114 102 M CB -0.060 32.386 32.600 -0.256 0.000 1.361 102 M HN -0.030 nan 8.290 nan 0.000 0.408 103 V N -0.231 119.685 119.914 0.004 0.000 2.343 103 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 103 V C 2.064 178.207 176.094 0.082 0.000 1.051 103 V CA 1.848 64.154 62.300 0.010 0.000 1.036 103 V CB -0.709 31.119 31.823 0.009 0.000 0.654 103 V HN 0.407 nan 8.190 nan 0.000 0.451 104 F N 0.599 120.540 119.950 -0.015 0.000 2.171 104 F HA -0.241 4.285 4.527 -0.002 0.000 0.300 104 F C 2.538 178.360 175.800 0.036 0.000 1.090 104 F CA 2.345 60.356 58.000 0.019 0.000 1.293 104 F CB -0.155 38.875 39.000 0.051 0.000 1.013 104 F HN 0.141 nan 8.300 nan 0.000 0.486 105 Q N 0.054 120.051 119.800 0.329 0.000 2.137 105 Q HA -0.147 4.192 4.340 -0.002 0.000 0.198 105 Q C 1.817 177.874 176.000 0.095 0.000 0.960 105 Q CA 1.822 57.773 55.803 0.246 0.000 0.847 105 Q CB -0.015 28.891 28.738 0.279 0.000 0.915 105 Q HN 0.653 nan 8.270 nan 0.000 0.448 106 M N -3.025 116.591 119.600 0.026 0.000 2.300 106 M HA 0.432 4.911 4.480 -0.002 0.000 0.313 106 M C 0.448 176.734 176.300 -0.024 0.000 0.988 106 M CA 0.319 55.617 55.300 -0.003 0.000 1.012 106 M CB 1.494 34.075 32.600 -0.031 0.000 1.586 106 M HN 0.041 nan 8.290 nan 0.000 0.562 107 G N 1.856 110.631 108.800 -0.042 0.000 2.716 107 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.686 107 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.686 107 G C -0.099 174.779 174.900 -0.038 0.000 1.337 107 G CA 0.060 45.131 45.100 -0.048 0.000 0.829 107 G HN 0.530 nan 8.290 nan 0.000 0.599 108 E N -0.262 119.915 120.200 -0.038 0.000 2.070 108 E HA -0.190 4.159 4.350 -0.002 0.000 0.197 108 E C 2.714 179.305 176.600 -0.015 0.000 1.004 108 E CA 2.244 58.625 56.400 -0.031 0.000 0.805 108 E CB -0.145 29.535 29.700 -0.034 0.000 0.744 108 E HN 0.700 nan 8.360 nan 0.000 0.451 109 T N -0.400 114.148 114.554 -0.010 0.000 2.652 109 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 109 T C 1.839 176.558 174.700 0.032 0.000 1.039 109 T CA 1.231 63.335 62.100 0.006 0.000 1.153 109 T CB -0.853 68.014 68.868 -0.001 0.000 0.863 109 T HN 0.367 nan 8.240 nan 0.000 0.428 110 G N 1.217 110.037 108.800 0.035 0.000 2.446 110 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 110 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 110 G C 1.722 176.709 174.900 0.145 0.000 1.168 110 G CA 1.066 46.218 45.100 0.087 0.000 0.771 110 G HN 0.453 nan 8.290 nan 0.000 0.551 111 V N 1.628 121.554 119.914 0.019 0.000 2.358 111 V HA -0.089 4.030 4.120 -0.002 0.000 0.246 111 V C 3.326 179.462 176.094 0.070 0.000 1.047 111 V CA 1.799 64.056 62.300 -0.073 0.000 1.035 111 V CB -0.951 30.758 31.823 -0.189 0.000 0.658 111 V HN 0.474 nan 8.190 nan 0.000 0.452 112 A N 0.806 123.659 122.820 0.054 0.000 2.084 112 A HA -0.163 4.156 4.320 -0.002 0.000 0.221 112 A C 2.286 179.934 177.584 0.108 0.000 1.161 112 A CA 1.841 53.915 52.037 0.061 0.000 0.653 112 A CB -1.064 17.954 19.000 0.030 0.000 0.802 112 A HN 0.580 nan 8.150 nan 0.000 0.457 113 G N -1.926 106.971 108.800 0.162 0.000 2.559 113 G HA2 0.025 3.984 3.960 -0.002 0.000 0.216 113 G HA3 0.025 3.984 3.960 -0.002 0.000 0.216 113 G C 0.562 175.535 174.900 0.121 0.000 1.126 113 G CA 0.071 45.245 45.100 0.123 0.000 0.778 113 G HN 0.482 nan 8.290 nan 0.000 0.543 114 F N 1.977 121.906 119.950 -0.035 0.000 2.733 114 F HA 0.181 4.706 4.527 -0.003 0.000 0.344 114 F C 1.967 177.747 175.800 -0.033 0.000 1.179 114 F CA -0.543 57.438 58.000 -0.032 0.000 1.316 114 F CB 0.047 39.015 39.000 -0.054 0.000 1.577 114 F HN -0.056 nan 8.300 nan 0.000 0.591 115 T N -0.445 114.163 114.554 0.090 0.000 2.624 115 T HA -0.262 4.087 4.350 -0.002 0.000 0.268 115 T C 2.002 176.724 174.700 0.037 0.000 1.041 115 T CA 1.732 63.862 62.100 0.049 0.000 1.159 115 T CB -0.120 68.757 68.868 0.014 0.000 0.863 115 T HN 0.413 nan 8.240 nan 0.000 0.434 116 N N 1.206 119.921 118.700 0.025 0.000 2.120 116 N HA -0.053 4.686 4.740 -0.002 0.000 0.188 116 N C 2.154 177.678 175.510 0.024 0.000 1.024 116 N CA 1.269 54.326 53.050 0.013 0.000 0.852 116 N CB -0.523 37.963 38.487 -0.002 0.000 1.003 116 N HN 0.329 nan 8.380 nan 0.000 0.424 117 S N 1.399 117.141 115.700 0.071 0.000 2.402 117 S HA 0.059 4.528 4.470 -0.002 0.000 0.229 117 S C 2.179 176.764 174.600 -0.025 0.000 1.021 117 S CA 0.396 58.622 58.200 0.044 0.000 0.974 117 S CB -0.190 63.085 63.200 0.125 0.000 0.800 117 S HN 0.237 nan 8.310 nan 0.000 0.484 118 L N 1.293 122.518 121.223 0.003 0.000 2.046 118 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 118 L C 2.838 179.689 176.870 -0.031 0.000 1.077 118 L CA 1.439 56.266 54.840 -0.023 0.000 0.747 118 L CB -0.436 41.631 42.059 0.015 0.000 0.896 118 L HN 0.301 nan 8.230 nan 0.000 0.432 119 R N 0.231 120.718 120.500 -0.022 0.000 2.092 119 R HA -0.147 4.192 4.340 -0.002 0.000 0.231 119 R C 2.218 178.480 176.300 -0.064 0.000 1.119 119 R CA 1.332 57.411 56.100 -0.035 0.000 0.970 119 R CB -0.149 30.137 30.300 -0.024 0.000 0.864 119 R HN 0.280 nan 8.270 nan 0.000 0.440 120 M N 0.553 120.113 119.600 -0.067 0.000 2.175 120 M HA -0.101 4.378 4.480 -0.002 0.000 0.264 120 M C 2.161 178.369 176.300 -0.152 0.000 1.063 120 M CA 1.336 56.575 55.300 -0.102 0.000 1.119 120 M CB -0.014 32.543 32.600 -0.071 0.000 1.377 120 M HN 0.179 nan 8.290 nan 0.000 0.415 121 L N -0.557 120.602 121.223 -0.107 0.000 2.017 121 L HA -0.256 4.083 4.340 -0.002 0.000 0.208 121 L C 2.562 179.370 176.870 -0.104 0.000 1.073 121 L CA 1.466 56.264 54.840 -0.071 0.000 0.745 121 L CB -0.598 41.408 42.059 -0.090 0.000 0.894 121 L HN 0.361 nan 8.230 nan 0.000 0.432 122 Q N -0.209 119.546 119.800 -0.075 0.000 2.152 122 Q HA -0.272 4.067 4.340 -0.002 0.000 0.206 122 Q C 2.040 177.962 176.000 -0.129 0.000 0.985 122 Q CA 1.651 57.418 55.803 -0.061 0.000 0.863 122 Q CB 0.071 28.786 28.738 -0.038 0.000 0.904 122 Q HN 0.508 nan 8.270 nan 0.000 0.422 123 Q N -0.331 119.359 119.800 -0.182 0.000 2.444 123 Q HA -0.013 4.326 4.340 -0.002 0.000 0.206 123 Q C -0.467 175.302 176.000 -0.384 0.000 0.948 123 Q CA 0.350 56.023 55.803 -0.217 0.000 0.946 123 Q CB 0.420 29.052 28.738 -0.176 0.000 1.027 123 Q HN 0.242 nan 8.270 nan 0.000 0.513 124 K N -0.012 119.985 120.400 -0.672 0.000 3.192 124 K HA -0.192 4.127 4.320 -0.002 0.000 0.278 124 K C -0.707 175.106 176.600 -1.313 0.000 1.164 124 K CA 0.541 55.966 56.287 -1.437 0.000 0.816 124 K CB -1.571 30.342 32.500 -0.977 0.000 1.256 124 K HN 0.222 nan 8.250 nan 0.000 0.497 125 R N 0.566 120.612 120.500 -0.756 0.000 3.171 125 R HA 0.117 4.456 4.340 -0.002 0.000 0.241 125 R C 0.725 176.893 176.300 -0.220 0.000 1.421 125 R CA -0.370 55.483 56.100 -0.412 0.000 1.444 125 R CB -0.230 29.937 30.300 -0.222 0.000 1.247 125 R HN 0.283 nan 8.270 nan 0.000 0.636 126 W N 0.928 122.225 121.300 -0.004 0.000 2.332 126 W HA -0.200 4.460 4.660 -0.000 0.000 0.321 126 W C 1.198 177.727 176.519 0.016 0.000 1.219 126 W CA 0.489 57.840 57.345 0.010 0.000 1.277 126 W CB -0.130 29.345 29.460 0.026 0.000 1.161 126 W HN 0.356 nan 8.180 nan 0.000 0.476 127 D N 0.102 120.634 120.400 0.220 0.000 2.178 127 D HA -0.135 4.504 4.640 -0.002 0.000 0.202 127 D C 1.787 178.139 176.300 0.086 0.000 0.974 127 D CA 1.401 55.482 54.000 0.136 0.000 0.841 127 D CB -0.438 40.420 40.800 0.097 0.000 0.953 127 D HN 0.337 nan 8.370 nan 0.000 0.478 128 E N 0.480 120.713 120.200 0.055 0.000 2.072 128 E HA -0.043 4.306 4.350 -0.002 0.000 0.190 128 E C 2.120 178.741 176.600 0.035 0.000 0.982 128 E CA 0.899 57.313 56.400 0.024 0.000 0.803 128 E CB -0.065 29.628 29.700 -0.012 0.000 0.755 128 E HN 0.195 nan 8.360 nan 0.000 0.453 129 A N 1.539 124.388 122.820 0.048 0.000 1.972 129 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 129 A C 2.366 180.001 177.584 0.084 0.000 1.169 129 A CA 1.656 53.722 52.037 0.047 0.000 0.635 129 A CB -0.564 18.459 19.000 0.038 0.000 0.810 129 A HN 0.286 nan 8.150 nan 0.000 0.446 130 A N -0.814 122.076 122.820 0.117 0.000 1.929 130 A HA 0.091 4.410 4.320 -0.002 0.000 0.216 130 A C 2.205 179.830 177.584 0.069 0.000 1.176 130 A CA 1.550 53.667 52.037 0.132 0.000 0.628 130 A CB -0.687 18.401 19.000 0.147 0.000 0.816 130 A HN 0.329 nan 8.150 nan 0.000 0.444 131 V N 1.007 120.945 119.914 0.041 0.000 2.307 131 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 131 V C 2.509 178.603 176.094 -0.001 0.000 1.045 131 V CA 2.073 64.373 62.300 -0.001 0.000 1.024 131 V CB -0.798 31.026 31.823 0.001 0.000 0.651 131 V HN 0.751 nan 8.190 nan 0.000 0.449 132 N N 0.200 118.919 118.700 0.032 0.000 2.188 132 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 132 N C 1.880 177.458 175.510 0.114 0.000 1.018 132 N CA 1.295 54.373 53.050 0.047 0.000 0.858 132 N CB -0.072 38.442 38.487 0.045 0.000 0.989 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.792 122.122 121.223 0.178 0.000 2.191 133 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 133 L C 2.398 179.469 176.870 0.334 0.000 1.103 133 L CA 1.059 56.126 54.840 0.377 0.000 0.769 133 L CB -0.282 42.038 42.059 0.434 0.000 0.908 133 L HN 0.182 nan 8.230 nan 0.000 0.438 134 A N -0.715 122.111 122.820 0.009 0.000 2.119 134 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 134 A C 1.239 178.650 177.584 -0.288 0.000 1.152 134 A CA 0.549 52.328 52.037 -0.431 0.000 0.708 134 A CB -0.180 18.306 19.000 -0.857 0.000 0.805 134 A HN 0.240 nan 8.150 nan 0.000 0.460 135 K N 1.860 122.226 120.400 -0.056 0.000 2.307 135 K HA 0.255 4.574 4.320 -0.002 0.000 0.240 135 K C -0.632 176.009 176.600 0.067 0.000 1.214 135 K CA 0.229 56.514 56.287 -0.004 0.000 1.149 135 K CB -0.166 32.326 32.500 -0.014 0.000 1.668 135 K HN 0.496 nan 8.250 nan 0.000 0.314 136 S N -1.049 114.749 115.700 0.163 0.000 2.565 136 S HA 0.260 4.729 4.470 -0.002 0.000 0.269 136 S C 0.548 175.317 174.600 0.282 0.000 1.153 136 S CA -1.156 57.174 58.200 0.218 0.000 0.835 136 S CB 2.001 65.454 63.200 0.421 0.000 1.122 136 S HN 0.505 nan 8.310 nan 0.000 0.462 137 R N 0.125 120.765 120.500 0.232 0.000 2.080 137 R HA -0.145 4.194 4.340 -0.002 0.000 0.236 137 R C 1.952 178.439 176.300 0.312 0.000 1.137 137 R CA 2.295 58.530 56.100 0.224 0.000 0.943 137 R CB -0.668 29.739 30.300 0.179 0.000 0.846 137 R HN 0.786 nan 8.270 nan 0.000 0.431 138 W N 0.747 122.179 121.300 0.220 0.000 2.275 138 W HA -0.352 4.308 4.660 -0.000 0.000 0.321 138 W C 1.919 178.576 176.519 0.230 0.000 1.269 138 W CA 2.228 59.721 57.345 0.247 0.000 1.274 138 W CB -1.010 28.676 29.460 0.376 0.000 1.141 138 W HN 0.311 nan 8.180 nan 0.000 0.493 139 Y N 1.274 121.590 120.300 0.027 0.000 2.263 139 Y HA -0.137 4.412 4.550 -0.001 0.000 0.292 139 Y C 2.176 177.989 175.900 -0.145 0.000 1.130 139 Y CA 2.600 60.529 58.100 -0.284 0.000 1.179 139 Y CB -0.931 37.475 38.460 -0.089 0.000 0.998 139 Y HN 0.016 nan 8.280 nan 0.000 0.532 140 N N -0.547 118.205 118.700 0.087 0.000 2.188 140 N HA -0.162 4.577 4.740 -0.002 0.000 0.184 140 N C 1.673 177.140 175.510 -0.072 0.000 1.018 140 N CA 1.329 54.380 53.050 0.002 0.000 0.858 140 N CB -0.049 38.506 38.487 0.113 0.000 0.989 140 N HN 0.343 nan 8.380 nan 0.000 0.426 141 Q N -0.445 119.342 119.800 -0.023 0.000 2.096 141 Q HA 0.035 4.374 4.340 -0.002 0.000 0.197 141 Q C 0.573 176.528 176.000 -0.075 0.000 0.964 141 Q CA 1.173 56.966 55.803 -0.017 0.000 0.838 141 Q CB -0.199 28.573 28.738 0.058 0.000 0.906 141 Q HN 0.438 nan 8.270 nan 0.000 0.444 142 T N -1.743 112.727 114.554 -0.140 0.000 3.466 142 T HA 0.299 4.648 4.350 -0.002 0.000 0.297 142 T C -2.304 172.182 174.700 -0.356 0.000 1.640 142 T CA -1.640 60.356 62.100 -0.174 0.000 1.631 142 T CB 1.260 70.091 68.868 -0.062 0.000 0.928 142 T HN -0.107 nan 8.240 nan 0.000 0.688 143 P HA -0.104 nan 4.420 nan 0.000 0.215 143 P C 1.294 178.330 177.300 -0.439 0.000 1.153 143 P CA 1.127 63.837 63.100 -0.649 0.000 0.853 143 P CB 0.191 31.523 31.700 -0.613 0.000 0.788 144 N N -0.431 118.108 118.700 -0.269 0.000 2.142 144 N HA -0.124 4.615 4.740 -0.002 0.000 0.186 144 N C 1.992 177.401 175.510 -0.168 0.000 1.023 144 N CA 0.836 53.773 53.050 -0.189 0.000 0.852 144 N CB -0.637 37.770 38.487 -0.133 0.000 0.998 144 N HN 0.167 nan 8.380 nan 0.000 0.424 145 R N 0.877 121.290 120.500 -0.145 0.000 2.066 145 R HA 0.050 4.389 4.340 -0.002 0.000 0.232 145 R C 1.949 178.190 176.300 -0.097 0.000 1.131 145 R CA 1.175 57.240 56.100 -0.059 0.000 0.955 145 R CB -0.201 30.118 30.300 0.033 0.000 0.851 145 R HN 0.154 nan 8.270 nan 0.000 0.432 146 A N 1.179 123.797 122.820 -0.337 0.000 1.933 146 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 146 A C 2.021 179.466 177.584 -0.232 0.000 1.175 146 A CA 1.529 53.193 52.037 -0.622 0.000 0.628 146 A CB -0.278 17.911 19.000 -1.352 0.000 0.814 146 A HN 0.290 nan 8.150 nan 0.000 0.444 147 K N -0.554 119.751 120.400 -0.158 0.000 2.097 147 K HA -0.107 4.212 4.320 -0.002 0.000 0.206 147 K C 2.308 178.894 176.600 -0.022 0.000 1.049 147 K CA 1.391 57.663 56.287 -0.026 0.000 0.933 147 K CB -0.149 32.325 32.500 -0.043 0.000 0.717 147 K HN 0.433 nan 8.250 nan 0.000 0.442 148 R N 0.086 120.540 120.500 -0.078 0.000 2.073 148 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 148 R C 2.233 178.573 176.300 0.067 0.000 1.134 148 R CA 1.499 57.520 56.100 -0.131 0.000 0.952 148 R CB -0.502 29.556 30.300 -0.404 0.000 0.850 148 R HN 0.027 nan 8.270 nan 0.000 0.433 149 V N 1.280 121.298 119.914 0.172 0.000 2.427 149 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 149 V C 2.248 178.436 176.094 0.156 0.000 1.051 149 V CA 1.577 63.991 62.300 0.190 0.000 1.048 149 V CB -0.351 31.701 31.823 0.381 0.000 0.666 149 V HN 0.272 nan 8.190 nan 0.000 0.456 150 I N -0.113 120.627 120.570 0.284 0.000 2.252 150 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 150 I C 2.536 178.782 176.117 0.215 0.000 1.102 150 I CA 1.724 63.236 61.300 0.354 0.000 1.385 150 I CB -0.531 37.638 38.000 0.282 0.000 1.064 150 I HN 0.287 nan 8.210 nan 0.000 0.414 151 T N -0.015 114.606 114.554 0.112 0.000 2.759 151 T HA -0.167 4.182 4.350 -0.002 0.000 0.269 151 T C 1.859 176.565 174.700 0.010 0.000 1.042 151 T CA 1.956 64.089 62.100 0.054 0.000 1.140 151 T CB -0.292 68.585 68.868 0.016 0.000 0.864 151 T HN 0.380 nan 8.240 nan 0.000 0.455 152 T N 1.230 115.776 114.554 -0.013 0.000 2.777 152 T HA 0.048 4.397 4.350 -0.002 0.000 0.266 152 T C 1.586 176.159 174.700 -0.210 0.000 1.040 152 T CA 0.904 62.915 62.100 -0.148 0.000 1.141 152 T CB -0.457 68.304 68.868 -0.177 0.000 0.868 152 T HN 0.394 nan 8.240 nan 0.000 0.444 153 F N 0.949 120.847 119.950 -0.085 0.000 2.186 153 F HA 0.033 4.560 4.527 -0.001 0.000 0.299 153 F C 2.794 178.450 175.800 -0.240 0.000 1.090 153 F CA 0.651 58.565 58.000 -0.144 0.000 1.307 153 F CB -0.039 38.982 39.000 0.034 0.000 1.019 153 F HN -0.049 nan 8.300 nan 0.000 0.489 154 R N 0.191 120.759 120.500 0.113 0.000 2.073 154 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 154 R C 2.117 178.336 176.300 -0.134 0.000 1.134 154 R CA 2.073 58.206 56.100 0.055 0.000 0.952 154 R CB -0.396 29.967 30.300 0.105 0.000 0.850 154 R HN 0.337 nan 8.270 nan 0.000 0.433 155 T N -4.484 109.973 114.554 -0.162 0.000 3.037 155 T HA 0.194 4.543 4.350 -0.002 0.000 0.252 155 T C 1.291 175.809 174.700 -0.303 0.000 1.073 155 T CA 0.480 62.468 62.100 -0.186 0.000 1.091 155 T CB 0.653 69.459 68.868 -0.105 0.000 0.935 155 T HN 0.387 nan 8.240 nan 0.000 0.488 156 G N 1.950 110.514 108.800 -0.393 0.000 2.179 156 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.257 156 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.257 156 G C 0.241 174.910 174.900 -0.385 0.000 1.010 156 G CA 0.836 45.667 45.100 -0.448 0.000 0.736 156 G HN 1.225 nan 8.290 nan 0.000 0.513 157 T N -4.678 109.687 114.554 -0.314 0.000 2.910 157 T HA 0.585 4.934 4.350 -0.002 0.000 0.287 157 T C 0.490 175.046 174.700 -0.240 0.000 1.050 157 T CA -0.498 61.448 62.100 -0.257 0.000 1.011 157 T CB 1.316 70.129 68.868 -0.092 0.000 1.195 157 T HN 0.281 nan 8.240 nan 0.000 0.540 158 W N 0.386 121.687 121.300 0.002 0.000 3.388 158 W HA 0.219 4.878 4.660 -0.001 0.000 0.324 158 W C 0.931 177.502 176.519 0.087 0.000 1.250 158 W CA -0.628 56.754 57.345 0.061 0.000 1.809 158 W CB 0.032 29.511 29.460 0.032 0.000 1.083 158 W HN 0.732 nan 8.180 nan 0.000 0.685 159 D N 0.990 121.500 120.400 0.184 0.000 2.149 159 D HA -0.253 4.386 4.640 -0.002 0.000 0.194 159 D C 2.186 178.544 176.300 0.096 0.000 1.001 159 D CA 1.837 55.910 54.000 0.121 0.000 0.849 159 D CB -0.712 40.121 40.800 0.055 0.000 0.939 159 D HN 0.229 nan 8.370 nan 0.000 0.449 160 A N -0.549 122.313 122.820 0.069 0.000 2.172 160 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 160 A C 1.255 178.689 177.584 -0.250 0.000 1.154 160 A CA 0.779 52.749 52.037 -0.111 0.000 0.701 160 A CB -0.530 18.347 19.000 -0.204 0.000 0.789 160 A HN 0.283 nan 8.150 nan 0.000 0.465 161 Y N -0.484 119.875 120.300 0.098 0.000 2.481 161 Y HA 0.243 4.792 4.550 -0.002 0.000 0.247 161 Y C 1.019 176.940 175.900 0.035 0.000 1.151 161 Y CA -0.176 57.966 58.100 0.071 0.000 1.238 161 Y CB 0.378 38.898 38.460 0.099 0.000 1.179 161 Y HN 0.114 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.481 120.400 0.135 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.335 56.287 0.080 0.000 0.838 162 K CB 0.000 32.550 32.500 0.083 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543