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 1cu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS MDAVRRAALI 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 0.000 175.748 176.300 -0.920 0.000 1.140 1 M CA 0.000 54.755 55.300 -0.909 0.000 0.988 1 M CB 0.000 31.723 32.600 -1.462 0.000 1.302 2 N N 1.969 120.249 118.700 -0.699 0.000 3.106 2 N HA 0.448 5.186 4.740 -0.002 0.000 0.253 2 N C -0.189 175.201 175.510 -0.201 0.000 1.506 2 N CA -0.692 52.178 53.050 -0.300 0.000 0.876 2 N CB 0.415 38.875 38.487 -0.045 0.000 1.452 2 N HN 0.647 nan 8.380 nan 0.000 0.542 3 I N -0.355 120.196 120.570 -0.032 0.000 2.286 3 I HA 0.011 4.180 4.170 -0.002 0.000 0.248 3 I C 1.022 176.999 176.117 -0.233 0.000 1.115 3 I CA 1.374 62.594 61.300 -0.133 0.000 1.392 3 I CB -0.384 37.498 38.000 -0.197 0.000 1.065 3 I HN 0.583 nan 8.210 nan 0.000 0.418 4 F N 1.203 121.070 119.950 -0.139 0.000 2.051 4 F HA -0.193 4.333 4.527 -0.002 0.000 0.296 4 F C 2.536 178.363 175.800 0.045 0.000 1.122 4 F CA 2.090 60.031 58.000 -0.099 0.000 1.201 4 F CB -0.914 38.000 39.000 -0.144 0.000 0.978 4 F HN 0.087 nan 8.300 nan 0.000 0.472 5 E N -0.180 120.097 120.200 0.129 0.000 2.153 5 E HA -0.252 4.096 4.350 -0.002 0.000 0.194 5 E C 2.150 178.716 176.600 -0.057 0.000 0.988 5 E CA 1.300 57.710 56.400 0.017 0.000 0.811 5 E CB -0.291 29.332 29.700 -0.128 0.000 0.746 5 E HN 0.478 nan 8.360 nan 0.000 0.466 6 M N 0.605 120.105 119.600 -0.167 0.000 2.123 6 M HA -0.122 4.357 4.480 -0.002 0.000 0.263 6 M C 2.013 178.245 176.300 -0.112 0.000 1.069 6 M CA 1.403 56.521 55.300 -0.303 0.000 1.133 6 M CB 0.073 32.450 32.600 -0.372 0.000 1.356 6 M HN 0.094 nan 8.290 nan 0.000 0.415 7 L N 0.155 121.334 121.223 -0.072 0.000 2.201 7 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 7 L C 2.600 179.448 176.870 -0.036 0.000 1.105 7 L CA 0.974 55.770 54.840 -0.073 0.000 0.775 7 L CB -0.592 41.362 42.059 -0.175 0.000 0.913 7 L HN 0.378 nan 8.230 nan 0.000 0.440 8 R N 0.719 121.244 120.500 0.041 0.000 2.148 8 R HA -0.117 4.222 4.340 -0.002 0.000 0.227 8 R C 1.949 178.243 176.300 -0.009 0.000 1.103 8 R CA 1.440 57.520 56.100 -0.035 0.000 0.983 8 R CB -0.312 30.017 30.300 0.048 0.000 0.874 8 R HN 0.287 nan 8.270 nan 0.000 0.451 9 I N 0.179 120.776 120.570 0.044 0.000 2.333 9 I HA -0.159 4.010 4.170 -0.002 0.000 0.246 9 I C 1.413 177.583 176.117 0.090 0.000 1.106 9 I CA 1.146 62.495 61.300 0.082 0.000 1.411 9 I CB -0.180 37.922 38.000 0.169 0.000 1.082 9 I HN 0.165 nan 8.210 nan 0.000 0.420 10 D N 0.523 120.997 120.400 0.123 0.000 2.144 10 D HA -0.144 4.495 4.640 -0.002 0.000 0.200 10 D C 2.070 178.419 176.300 0.081 0.000 0.978 10 D CA 1.127 55.201 54.000 0.123 0.000 0.833 10 D CB 0.025 40.922 40.800 0.161 0.000 0.961 10 D HN 0.288 nan 8.370 nan 0.000 0.470 11 E N -0.137 120.091 120.200 0.047 0.000 2.251 11 E HA 0.211 4.560 4.350 -0.002 0.000 0.194 11 E C 1.331 177.949 176.600 0.029 0.000 0.964 11 E CA 0.567 57.007 56.400 0.067 0.000 0.868 11 E CB 0.492 30.223 29.700 0.050 0.000 0.828 11 E HN 0.211 nan 8.360 nan 0.000 0.481 12 G N 1.289 110.076 108.800 -0.022 0.000 2.796 12 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.571 12 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.571 12 G C -1.054 173.809 174.900 -0.061 0.000 1.370 12 G CA -0.193 44.878 45.100 -0.048 0.000 0.856 12 G HN 0.184 nan 8.290 nan 0.000 0.538 13 L N 0.141 121.326 121.223 -0.064 0.000 2.406 13 L HA 0.885 5.224 4.340 -0.002 0.000 0.272 13 L C -0.008 176.842 176.870 -0.033 0.000 0.980 13 L CA -0.750 54.067 54.840 -0.039 0.000 0.831 13 L CB 1.520 43.553 42.059 -0.043 0.000 1.253 13 L HN 0.773 nan 8.230 nan 0.000 0.406 14 R N 5.814 126.335 120.500 0.035 0.000 2.513 14 R HA 0.452 4.791 4.340 -0.002 0.000 0.301 14 R C -0.129 176.257 176.300 0.144 0.000 0.968 14 R CA -0.719 55.404 56.100 0.038 0.000 0.872 14 R CB 1.773 31.999 30.300 -0.123 0.000 1.177 14 R HN 0.754 nan 8.270 nan 0.000 0.444 15 L N 0.820 122.096 121.223 0.089 0.000 2.591 15 L HA 0.190 4.529 4.340 -0.002 0.000 0.228 15 L C 0.563 177.493 176.870 0.100 0.000 1.133 15 L CA 0.354 55.248 54.840 0.088 0.000 0.880 15 L CB -0.314 41.776 42.059 0.052 0.000 1.033 15 L HN 0.340 nan 8.230 nan 0.000 0.450 16 K N 0.901 121.383 120.400 0.135 0.000 2.259 16 K HA 0.466 4.785 4.320 -0.002 0.000 0.249 16 K C -0.244 176.487 176.600 0.217 0.000 0.942 16 K CA -0.601 55.767 56.287 0.135 0.000 0.816 16 K CB 1.264 33.825 32.500 0.101 0.000 1.155 16 K HN -0.115 nan 8.250 nan 0.000 0.428 17 I N 4.852 125.508 120.570 0.144 0.000 2.880 17 I HA -0.035 4.134 4.170 -0.002 0.000 0.296 17 I C -0.156 176.128 176.117 0.279 0.000 1.220 17 I CA 0.571 61.957 61.300 0.143 0.000 1.435 17 I CB -0.144 37.884 38.000 0.045 0.000 1.339 17 I HN 0.662 nan 8.210 nan 0.000 0.583 18 Y N 4.141 124.549 120.300 0.179 0.000 2.644 18 Y HA 0.597 5.146 4.550 -0.002 0.000 0.338 18 Y C -1.228 174.774 175.900 0.170 0.000 1.119 18 Y CA -1.597 56.599 58.100 0.160 0.000 1.060 18 Y CB 0.905 39.422 38.460 0.094 0.000 1.294 18 Y HN 0.264 nan 8.280 nan 0.000 0.472 19 K N 2.517 123.092 120.400 0.292 0.000 2.156 19 K HA 0.198 4.517 4.320 -0.002 0.000 0.271 19 K C -0.788 175.915 176.600 0.171 0.000 0.995 19 K CA -0.697 55.630 56.287 0.066 0.000 0.890 19 K CB 1.226 33.674 32.500 -0.086 0.000 1.073 19 K HN 0.883 nan 8.250 nan 0.000 0.454 20 D N 0.638 121.070 120.400 0.052 0.000 2.440 20 D HA -0.074 4.565 4.640 -0.002 0.000 0.269 20 D C 1.206 177.522 176.300 0.027 0.000 1.249 20 D CA -0.181 53.893 54.000 0.123 0.000 1.055 20 D CB -0.036 40.833 40.800 0.114 0.000 1.104 20 D HN 0.561 nan 8.370 nan 0.000 0.561 21 T N -2.722 111.856 114.554 0.039 0.000 2.849 21 T HA -0.174 4.175 4.350 -0.002 0.000 0.270 21 T C 1.099 175.743 174.700 -0.092 0.000 1.066 21 T CA 1.111 63.205 62.100 -0.010 0.000 1.130 21 T CB -0.278 68.603 68.868 0.022 0.000 0.864 21 T HN 0.415 nan 8.240 nan 0.000 0.481 22 E N 0.859 120.944 120.200 -0.192 0.000 2.479 22 E HA 0.237 4.586 4.350 -0.002 0.000 0.193 22 E C 1.550 177.778 176.600 -0.619 0.000 1.049 22 E CA 0.542 56.704 56.400 -0.397 0.000 0.870 22 E CB 0.108 29.462 29.700 -0.578 0.000 0.944 22 E HN 0.768 nan 8.360 nan 0.000 0.492 23 G N 1.291 109.817 108.800 -0.457 0.000 2.137 23 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.237 23 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.237 23 G C -0.126 174.490 174.900 -0.475 0.000 1.002 23 G CA 0.026 44.884 45.100 -0.402 0.000 0.702 23 G HN 0.285 nan 8.290 nan 0.000 0.515 24 Y N -1.076 119.118 120.300 -0.176 0.000 2.376 24 Y HA 0.568 5.117 4.550 -0.002 0.000 0.325 24 Y C 0.991 176.735 175.900 -0.260 0.000 1.199 24 Y CA -1.424 56.537 58.100 -0.231 0.000 1.206 24 Y CB 0.881 39.270 38.460 -0.118 0.000 1.229 24 Y HN 0.150 nan 8.280 nan 0.000 0.480 25 Y N 1.499 121.879 120.300 0.133 0.000 2.544 25 Y HA 0.148 4.696 4.550 -0.002 0.000 0.330 25 Y C 0.414 176.246 175.900 -0.113 0.000 1.136 25 Y CA 0.333 58.428 58.100 -0.008 0.000 1.417 25 Y CB 0.513 38.975 38.460 0.004 0.000 1.229 25 Y HN 0.538 nan 8.280 nan 0.000 0.532 26 T N 4.481 118.951 114.554 -0.141 0.000 2.838 26 T HA 0.689 5.038 4.350 -0.002 0.000 0.292 26 T C -1.349 173.070 174.700 -0.469 0.000 1.113 26 T CA -0.741 61.134 62.100 -0.374 0.000 1.008 26 T CB 2.150 70.611 68.868 -0.679 0.000 1.259 26 T HN 0.507 nan 8.240 nan 0.000 0.520 27 I N -0.793 119.628 120.570 -0.248 0.000 3.066 27 I HA 0.555 4.724 4.170 -0.002 0.000 0.307 27 I C 0.545 176.783 176.117 0.201 0.000 1.366 27 I CA 0.425 61.737 61.300 0.020 0.000 0.972 27 I CB 1.613 39.662 38.000 0.081 0.000 1.307 27 I HN 0.919 nan 8.210 nan 0.000 0.470 28 G N 4.421 113.380 108.800 0.265 0.000 2.536 28 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.280 28 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.280 28 G C -0.109 174.899 174.900 0.181 0.000 1.152 28 G CA 0.408 45.618 45.100 0.183 0.000 0.970 28 G HN 0.732 nan 8.290 nan 0.000 0.549 29 I N 2.730 123.355 120.570 0.092 0.000 2.448 29 I HA 0.498 4.667 4.170 -0.002 0.000 0.284 29 I C 1.343 177.576 176.117 0.192 0.000 1.135 29 I CA 0.915 62.191 61.300 -0.041 0.000 1.207 29 I CB 0.450 38.093 38.000 -0.595 0.000 1.548 29 I HN 1.804 nan 8.210 nan 0.000 0.543 30 G N 2.683 111.661 108.800 0.296 0.000 2.225 30 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.267 30 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.267 30 G C 0.167 175.198 174.900 0.218 0.000 1.024 30 G CA 0.058 45.365 45.100 0.345 0.000 0.784 30 G HN 0.710 nan 8.290 nan 0.000 0.507 31 H N -0.480 118.646 119.070 0.094 0.000 2.782 31 H HA 0.535 5.089 4.556 -0.002 0.000 0.285 31 H C 0.590 175.886 175.328 -0.053 0.000 1.093 31 H CA -0.745 55.308 56.048 0.009 0.000 1.410 31 H CB 0.563 30.352 29.762 0.046 0.000 1.439 31 H HN 0.385 nan 8.280 nan 0.000 0.469 32 L N 5.882 126.783 121.223 -0.537 0.000 2.410 32 L HA 0.106 4.444 4.340 -0.002 0.000 0.273 32 L C -0.115 176.561 176.870 -0.324 0.000 1.144 32 L CA 0.280 54.919 54.840 -0.335 0.000 0.863 32 L CB 0.333 42.230 42.059 -0.269 0.000 1.140 32 L HN 0.851 nan 8.230 nan 0.000 0.463 33 L N 3.139 124.294 121.223 -0.113 0.000 2.130 33 L HA 0.230 4.569 4.340 -0.002 0.000 0.200 33 L C 0.900 177.742 176.870 -0.046 0.000 1.075 33 L CA 0.909 55.733 54.840 -0.028 0.000 0.768 33 L CB -0.147 41.945 42.059 0.056 0.000 0.933 33 L HN 0.801 nan 8.230 nan 0.000 0.451 34 T N -2.172 112.363 114.554 -0.032 0.000 2.830 34 T HA 0.229 4.577 4.350 -0.002 0.000 0.322 34 T C -0.414 174.203 174.700 -0.139 0.000 1.501 34 T CA -0.650 61.411 62.100 -0.064 0.000 1.036 34 T CB 1.675 70.553 68.868 0.018 0.000 1.379 34 T HN -0.041 nan 8.240 nan 0.000 0.493 35 K N 1.000 121.248 120.400 -0.254 0.000 2.393 35 K HA 0.281 4.600 4.320 -0.002 0.000 0.193 35 K C 0.933 177.488 176.600 -0.074 0.000 1.026 35 K CA -0.082 55.948 56.287 -0.428 0.000 1.064 35 K CB 0.319 32.459 32.500 -0.601 0.000 0.833 35 K HN 0.431 nan 8.250 nan 0.000 0.521 36 S N 1.101 116.809 115.700 0.013 0.000 2.584 36 S HA 0.075 4.544 4.470 -0.002 0.000 0.270 36 S C -1.773 172.941 174.600 0.190 0.000 1.346 36 S CA -1.288 56.964 58.200 0.087 0.000 1.018 36 S CB 0.573 63.819 63.200 0.077 0.000 0.899 36 S HN -0.043 nan 8.310 nan 0.000 0.542 37 P HA 0.109 nan 4.420 nan 0.000 0.235 37 P C 0.017 177.521 177.300 0.340 0.000 1.177 37 P CA 0.193 63.417 63.100 0.206 0.000 0.785 37 P CB 0.008 31.780 31.700 0.120 0.000 0.885 38 S N 0.516 116.356 115.700 0.234 0.000 2.505 38 S HA 0.106 4.574 4.470 -0.002 0.000 0.276 38 S C 1.119 175.742 174.600 0.038 0.000 1.274 38 S CA -0.574 57.709 58.200 0.138 0.000 1.053 38 S CB -0.025 63.209 63.200 0.058 0.000 0.919 38 S HN -0.127 nan 8.310 nan 0.000 0.490 39 L N 5.847 127.019 121.223 -0.086 0.000 2.362 39 L HA 0.060 4.399 4.340 -0.002 0.000 0.219 39 L C 1.646 178.348 176.870 -0.280 0.000 1.134 39 L CA 1.631 56.206 54.840 -0.441 0.000 0.807 39 L CB -0.587 41.286 42.059 -0.310 0.000 0.927 39 L HN 0.627 nan 8.230 nan 0.000 0.447 40 N N 0.038 118.660 118.700 -0.131 0.000 2.173 40 N HA -0.014 4.725 4.740 -0.002 0.000 0.184 40 N C 1.908 177.370 175.510 -0.080 0.000 1.025 40 N CA 1.410 54.407 53.050 -0.089 0.000 0.852 40 N CB -0.488 37.972 38.487 -0.043 0.000 0.998 40 N HN 0.427 nan 8.380 nan 0.000 0.427 41 A N 1.058 123.845 122.820 -0.056 0.000 1.948 41 A HA -0.112 4.207 4.320 -0.002 0.000 0.220 41 A C 2.298 179.853 177.584 -0.048 0.000 1.177 41 A CA 2.181 54.199 52.037 -0.031 0.000 0.636 41 A CB -0.890 18.112 19.000 0.003 0.000 0.815 41 A HN 0.332 nan 8.150 nan 0.000 0.449 42 A N -0.703 122.053 122.820 -0.108 0.000 1.930 42 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 42 A C 2.110 179.631 177.584 -0.105 0.000 1.175 42 A CA 1.887 53.849 52.037 -0.124 0.000 0.627 42 A CB -0.350 18.450 19.000 -0.334 0.000 0.815 42 A HN 0.533 nan 8.150 nan 0.000 0.443 43 K N -0.611 119.712 120.400 -0.128 0.000 2.057 43 K HA -0.057 4.262 4.320 -0.002 0.000 0.206 43 K C 2.463 179.035 176.600 -0.046 0.000 1.050 43 K CA 1.185 57.422 56.287 -0.082 0.000 0.935 43 K CB -0.221 32.231 32.500 -0.080 0.000 0.715 43 K HN 0.394 nan 8.250 nan 0.000 0.439 44 S N 0.816 116.491 115.700 -0.042 0.000 2.359 44 S HA -0.194 4.275 4.470 -0.002 0.000 0.223 44 S C 1.775 176.368 174.600 -0.013 0.000 1.039 44 S CA 1.410 59.596 58.200 -0.024 0.000 1.042 44 S CB -0.182 63.006 63.200 -0.021 0.000 0.915 44 S HN 0.227 nan 8.310 nan 0.000 0.439 45 E N 0.660 120.854 120.200 -0.010 0.000 2.085 45 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 45 E C 2.090 178.702 176.600 0.020 0.000 0.994 45 E CA 0.853 57.258 56.400 0.009 0.000 0.801 45 E CB -0.635 29.075 29.700 0.016 0.000 0.743 45 E HN 0.452 nan 8.360 nan 0.000 0.453 46 L N 1.790 123.019 121.223 0.010 0.000 2.046 46 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 46 L C 1.484 178.353 176.870 -0.002 0.000 1.077 46 L CA 1.859 56.706 54.840 0.011 0.000 0.747 46 L CB -0.334 41.726 42.059 0.002 0.000 0.896 46 L HN -0.072 nan 8.230 nan 0.000 0.432 47 D N -0.728 119.668 120.400 -0.007 0.000 2.183 47 D HA -0.179 4.460 4.640 -0.002 0.000 0.203 47 D C 2.065 178.362 176.300 -0.005 0.000 0.969 47 D CA 0.997 54.992 54.000 -0.007 0.000 0.842 47 D CB 0.029 40.823 40.800 -0.009 0.000 0.957 47 D HN 0.388 nan 8.370 nan 0.000 0.484 48 K N 1.159 121.558 120.400 -0.002 0.000 2.057 48 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 48 K C 1.964 178.564 176.600 0.001 0.000 1.049 48 K CA 1.338 57.626 56.287 0.001 0.000 0.931 48 K CB -0.033 32.470 32.500 0.005 0.000 0.714 48 K HN -0.003 nan 8.250 nan 0.000 0.440 49 A N 0.730 123.551 122.820 0.002 0.000 1.969 49 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 49 A C 1.913 179.478 177.584 -0.032 0.000 1.169 49 A CA 1.136 53.166 52.037 -0.012 0.000 0.635 49 A CB -0.303 18.685 19.000 -0.019 0.000 0.810 49 A HN 0.327 nan 8.150 nan 0.000 0.445 50 I N -1.526 119.029 120.570 -0.025 0.000 3.228 50 I HA 0.119 4.287 4.170 -0.002 0.000 0.279 50 I C 1.767 177.876 176.117 -0.013 0.000 1.221 50 I CA 1.273 62.559 61.300 -0.023 0.000 1.458 50 I CB -1.201 36.788 38.000 -0.019 0.000 1.105 50 I HN 0.505 nan 8.210 nan 0.000 0.445 51 G N 2.869 111.663 108.800 -0.009 0.000 2.137 51 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.237 51 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.237 51 G C 0.396 175.293 174.900 -0.005 0.000 1.002 51 G CA 0.535 45.631 45.100 -0.006 0.000 0.702 51 G HN 0.583 nan 8.290 nan 0.000 0.515 52 R N -2.009 118.488 120.500 -0.006 0.000 2.741 52 R HA 0.437 4.775 4.340 -0.002 0.000 0.274 52 R C -1.341 174.956 176.300 -0.005 0.000 1.029 52 R CA -0.873 55.224 56.100 -0.004 0.000 0.880 52 R CB 0.032 30.330 30.300 -0.003 0.000 1.264 52 R HN 0.019 nan 8.270 nan 0.000 0.465 53 N N 0.498 119.196 118.700 -0.005 0.000 2.401 53 N HA 0.083 4.822 4.740 -0.002 0.000 0.255 53 N C 0.535 176.042 175.510 -0.005 0.000 1.110 53 N CA 0.422 53.468 53.050 -0.005 0.000 0.949 53 N CB 1.483 39.967 38.487 -0.005 0.000 1.110 53 N HN 0.662 nan 8.380 nan 0.000 0.490 54 T N -0.102 114.449 114.554 -0.006 0.000 3.034 54 T HA 0.072 4.421 4.350 -0.002 0.000 0.248 54 T C 0.820 175.518 174.700 -0.003 0.000 1.040 54 T CA 0.003 62.101 62.100 -0.003 0.000 1.107 54 T CB -0.095 68.771 68.868 -0.003 0.000 0.932 54 T HN 0.498 nan 8.240 nan 0.000 0.474 55 N N 1.171 119.866 118.700 -0.008 0.000 2.735 55 N HA -0.147 4.592 4.740 -0.002 0.000 0.248 55 N C 0.942 176.447 175.510 -0.008 0.000 1.083 55 N CA 1.448 54.492 53.050 -0.010 0.000 0.703 55 N CB -1.601 36.882 38.487 -0.005 0.000 1.005 55 N HN 1.225 nan 8.380 nan 0.000 0.550 56 G N -2.947 105.846 108.800 -0.011 0.000 2.184 56 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.264 56 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.264 56 G C 0.040 174.952 174.900 0.020 0.000 0.975 56 G CA 0.535 45.632 45.100 -0.004 0.000 0.642 56 G HN 0.845 nan 8.290 nan 0.000 0.536 57 V N 1.569 121.494 119.914 0.018 0.000 2.823 57 V HA 0.860 4.978 4.120 -0.002 0.000 0.312 57 V C 0.432 176.540 176.094 0.023 0.000 1.072 57 V CA -0.281 62.035 62.300 0.028 0.000 0.937 57 V CB 2.011 33.848 31.823 0.024 0.000 1.013 57 V HN 0.820 nan 8.190 nan 0.000 0.430 58 I N 0.171 120.759 120.570 0.030 0.000 3.191 58 I HA 0.836 5.005 4.170 -0.002 0.000 0.313 58 I C -0.045 176.087 176.117 0.025 0.000 1.193 58 I CA -0.643 60.671 61.300 0.023 0.000 0.968 58 I CB 2.439 40.453 38.000 0.023 0.000 1.262 58 I HN 0.662 nan 8.210 nan 0.000 0.456 59 T N -1.198 113.368 114.554 0.020 0.000 2.884 59 T HA 0.340 4.689 4.350 -0.002 0.000 0.277 59 T C 0.763 175.479 174.700 0.026 0.000 0.976 59 T CA -0.340 61.773 62.100 0.020 0.000 0.956 59 T CB 1.694 70.571 68.868 0.015 0.000 1.113 59 T HN 0.923 nan 8.240 nan 0.000 0.554 60 K N -0.078 120.336 120.400 0.024 0.000 2.057 60 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 60 K C 1.491 178.113 176.600 0.037 0.000 1.050 60 K CA 1.637 57.941 56.287 0.028 0.000 0.935 60 K CB -0.412 32.101 32.500 0.021 0.000 0.715 60 K HN 0.587 nan 8.250 nan 0.000 0.439 61 D N 0.802 121.219 120.400 0.029 0.000 2.117 61 D HA -0.143 4.496 4.640 -0.002 0.000 0.197 61 D C 1.702 178.023 176.300 0.036 0.000 0.987 61 D CA 1.248 55.266 54.000 0.029 0.000 0.829 61 D CB 0.041 40.851 40.800 0.017 0.000 0.961 61 D HN 0.325 nan 8.370 nan 0.000 0.460 62 E N 0.053 120.270 120.200 0.028 0.000 2.031 62 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 62 E C 2.103 178.723 176.600 0.032 0.000 0.994 62 E CA 0.997 57.409 56.400 0.020 0.000 0.800 62 E CB -0.095 29.611 29.700 0.011 0.000 0.752 62 E HN 0.209 nan 8.360 nan 0.000 0.447 63 A N 1.132 123.979 122.820 0.043 0.000 1.892 63 A HA -0.309 4.009 4.320 -0.002 0.000 0.218 63 A C 1.972 179.629 177.584 0.122 0.000 1.188 63 A CA 2.002 54.078 52.037 0.065 0.000 0.631 63 A CB -0.604 18.431 19.000 0.058 0.000 0.822 63 A HN 0.202 nan 8.150 nan 0.000 0.447 64 E N -0.854 119.422 120.200 0.127 0.000 2.153 64 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 64 E C 2.080 178.809 176.600 0.214 0.000 0.988 64 E CA 1.467 57.994 56.400 0.211 0.000 0.811 64 E CB -0.059 29.723 29.700 0.136 0.000 0.746 64 E HN 0.706 nan 8.360 nan 0.000 0.466 65 K N 0.642 121.116 120.400 0.123 0.000 2.062 65 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 65 K C 1.929 178.596 176.600 0.112 0.000 1.051 65 K CA 0.791 57.135 56.287 0.096 0.000 0.941 65 K CB -0.023 32.504 32.500 0.045 0.000 0.719 65 K HN 0.069 nan 8.250 nan 0.000 0.440 66 L N 0.511 121.781 121.223 0.078 0.000 2.127 66 L HA -0.157 4.181 4.340 -0.002 0.000 0.211 66 L C 2.376 179.400 176.870 0.257 0.000 1.089 66 L CA 1.334 56.196 54.840 0.037 0.000 0.757 66 L CB -0.477 41.468 42.059 -0.190 0.000 0.899 66 L HN 0.277 nan 8.230 nan 0.000 0.434 67 F N 0.665 120.701 119.950 0.145 0.000 2.146 67 F HA -0.215 4.311 4.527 -0.002 0.000 0.298 67 F C 2.492 178.479 175.800 0.312 0.000 1.096 67 F CA 1.104 59.261 58.000 0.262 0.000 1.275 67 F CB -0.036 39.114 39.000 0.250 0.000 1.008 67 F HN 0.134 nan 8.300 nan 0.000 0.480 68 N N 0.696 119.558 118.700 0.270 0.000 2.120 68 N HA -0.214 4.525 4.740 -0.002 0.000 0.188 68 N C 1.705 177.302 175.510 0.145 0.000 1.024 68 N CA 1.693 54.853 53.050 0.182 0.000 0.852 68 N CB -0.415 38.143 38.487 0.118 0.000 1.003 68 N HN 0.541 nan 8.380 nan 0.000 0.424 69 Q N 0.475 120.360 119.800 0.142 0.000 2.096 69 Q HA -0.140 4.198 4.340 -0.002 0.000 0.204 69 Q C 1.201 177.276 176.000 0.126 0.000 0.982 69 Q CA 1.240 57.108 55.803 0.109 0.000 0.850 69 Q CB -0.021 28.770 28.738 0.088 0.000 0.901 69 Q HN 0.309 nan 8.270 nan 0.000 0.422 70 D N -0.205 120.319 120.400 0.206 0.000 2.117 70 D HA -0.104 4.535 4.640 -0.002 0.000 0.198 70 D C 1.970 178.399 176.300 0.216 0.000 0.982 70 D CA 0.806 54.939 54.000 0.222 0.000 0.828 70 D CB -0.108 40.881 40.800 0.315 0.000 0.967 70 D HN 0.034 nan 8.370 nan 0.000 0.464 71 V N 0.944 120.955 119.914 0.162 0.000 2.307 71 V HA -0.223 3.895 4.120 -0.002 0.000 0.245 71 V C 2.030 178.115 176.094 -0.015 0.000 1.045 71 V CA 1.668 63.956 62.300 -0.021 0.000 1.024 71 V CB -0.427 31.086 31.823 -0.516 0.000 0.651 71 V HN 0.054 nan 8.190 nan 0.000 0.449 72 D N 0.191 120.600 120.400 0.015 0.000 2.116 72 D HA -0.197 4.442 4.640 -0.002 0.000 0.193 72 D C 2.173 178.479 176.300 0.009 0.000 0.998 72 D CA 1.787 55.799 54.000 0.020 0.000 0.836 72 D CB -0.264 40.562 40.800 0.043 0.000 0.951 72 D HN 0.389 nan 8.370 nan 0.000 0.449 73 A N 0.452 123.285 122.820 0.022 0.000 1.908 73 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 73 A C 2.331 179.907 177.584 -0.014 0.000 1.181 73 A CA 2.568 54.607 52.037 0.004 0.000 0.627 73 A CB -1.085 17.920 19.000 0.008 0.000 0.818 73 A HN 0.292 nan 8.150 nan 0.000 0.445 74 A N -0.475 122.348 122.820 0.006 0.000 1.865 74 A HA -0.083 4.235 4.320 -0.002 0.000 0.217 74 A C 2.250 179.806 177.584 -0.047 0.000 1.191 74 A CA 2.083 54.123 52.037 0.004 0.000 0.623 74 A CB -1.182 17.875 19.000 0.095 0.000 0.826 74 A HN 0.491 nan 8.150 nan 0.000 0.444 75 V N 0.019 119.898 119.914 -0.058 0.000 2.287 75 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 75 V C 2.646 178.646 176.094 -0.156 0.000 1.053 75 V CA 2.399 64.624 62.300 -0.125 0.000 1.027 75 V CB -0.864 30.911 31.823 -0.080 0.000 0.646 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 R N -0.057 120.389 120.500 -0.091 0.000 2.148 76 R HA -0.043 4.296 4.340 -0.002 0.000 0.223 76 R C 2.465 178.715 176.300 -0.083 0.000 1.088 76 R CA 1.125 57.178 56.100 -0.079 0.000 0.985 76 R CB -0.690 29.584 30.300 -0.042 0.000 0.880 76 R HN 0.612 nan 8.270 nan 0.000 0.451 77 G N 1.552 110.306 108.800 -0.076 0.000 2.433 77 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 77 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 77 G C 1.441 176.284 174.900 -0.094 0.000 1.186 77 G CA 0.583 45.642 45.100 -0.070 0.000 0.779 77 G HN 0.144 nan 8.290 nan 0.000 0.543 78 I N 0.593 121.079 120.570 -0.140 0.000 2.151 78 I HA -0.202 3.967 4.170 -0.002 0.000 0.243 78 I C 2.626 178.624 176.117 -0.199 0.000 1.080 78 I CA 0.996 62.178 61.300 -0.197 0.000 1.339 78 I CB -0.171 37.611 38.000 -0.364 0.000 1.039 78 I HN 0.132 nan 8.210 nan 0.000 0.409 79 L N -0.220 120.876 121.223 -0.212 0.000 2.291 79 L HA -0.096 4.243 4.340 -0.002 0.000 0.214 79 L C 2.392 179.216 176.870 -0.077 0.000 1.120 79 L CA 0.846 55.597 54.840 -0.147 0.000 0.799 79 L CB -0.553 41.433 42.059 -0.122 0.000 0.925 79 L HN 0.170 nan 8.230 nan 0.000 0.446 80 R N -0.227 120.231 120.500 -0.070 0.000 2.275 80 R HA 0.049 4.388 4.340 -0.002 0.000 0.199 80 R C 0.656 176.935 176.300 -0.035 0.000 0.989 80 R CA 0.018 56.092 56.100 -0.043 0.000 1.016 80 R CB -0.199 30.077 30.300 -0.040 0.000 0.918 80 R HN 0.277 nan 8.270 nan 0.000 0.473 81 N N 0.880 119.554 118.700 -0.042 0.000 2.422 81 N HA 0.104 4.843 4.740 -0.002 0.000 0.266 81 N C 0.415 175.916 175.510 -0.016 0.000 1.007 81 N CA 0.073 53.106 53.050 -0.028 0.000 0.941 81 N CB 1.750 40.219 38.487 -0.031 0.000 1.115 81 N HN -0.001 nan 8.380 nan 0.000 0.492 82 A N 4.178 126.993 122.820 -0.009 0.000 2.070 82 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 82 A C 1.580 179.167 177.584 0.004 0.000 1.159 82 A CA 1.372 53.409 52.037 -0.001 0.000 0.656 82 A CB 0.015 19.015 19.000 -0.001 0.000 0.800 82 A HN 0.686 nan 8.150 nan 0.000 0.453 83 K N -0.322 120.080 120.400 0.004 0.000 2.284 83 K HA 0.285 4.604 4.320 -0.002 0.000 0.198 83 K C 1.465 178.075 176.600 0.016 0.000 1.048 83 K CA 0.594 56.887 56.287 0.010 0.000 0.987 83 K CB -0.291 32.215 32.500 0.011 0.000 0.800 83 K HN 0.468 nan 8.250 nan 0.000 0.486 84 L N 0.410 121.640 121.223 0.011 0.000 2.168 84 L HA 0.130 4.469 4.340 -0.002 0.000 0.203 84 L C 2.373 179.276 176.870 0.055 0.000 1.078 84 L CA 0.590 55.444 54.840 0.024 0.000 0.780 84 L CB -0.341 41.715 42.059 -0.005 0.000 0.939 84 L HN 0.070 nan 8.230 nan 0.000 0.451 85 K N 0.780 121.196 120.400 0.027 0.000 2.059 85 K HA -0.194 4.125 4.320 -0.002 0.000 0.212 85 K C -0.593 176.083 176.600 0.127 0.000 1.050 85 K CA 1.919 58.240 56.287 0.057 0.000 0.927 85 K CB -0.780 31.734 32.500 0.022 0.000 0.714 85 K HN 0.172 nan 8.250 nan 0.000 0.447 86 P HA -0.117 nan 4.420 nan 0.000 0.217 86 P C 1.450 178.807 177.300 0.097 0.000 1.150 86 P CA 1.065 64.212 63.100 0.078 0.000 0.832 86 P CB -0.035 31.691 31.700 0.044 0.000 0.787 87 V N -0.949 119.027 119.914 0.102 0.000 2.343 87 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 87 V C 2.542 178.729 176.094 0.154 0.000 1.051 87 V CA 1.758 64.120 62.300 0.103 0.000 1.036 87 V CB -1.602 30.268 31.823 0.078 0.000 0.654 87 V HN 0.003 nan 8.190 nan 0.000 0.451 88 Y N 1.250 121.575 120.300 0.042 0.000 2.145 88 Y HA -0.242 4.306 4.550 -0.003 0.000 0.286 88 Y C 2.464 178.393 175.900 0.049 0.000 1.145 88 Y CA 2.037 60.168 58.100 0.052 0.000 1.148 88 Y CB -0.209 38.273 38.460 0.035 0.000 0.981 88 Y HN 0.262 nan 8.280 nan 0.000 0.507 89 D N -0.591 119.932 120.400 0.206 0.000 2.178 89 D HA -0.172 4.466 4.640 -0.002 0.000 0.201 89 D C 2.367 178.685 176.300 0.030 0.000 0.980 89 D CA 1.626 55.689 54.000 0.106 0.000 0.842 89 D CB -0.371 40.501 40.800 0.120 0.000 0.948 89 D HN 0.509 nan 8.370 nan 0.000 0.472 90 S N -0.879 114.846 115.700 0.042 0.000 2.453 90 S HA -0.022 4.447 4.470 -0.002 0.000 0.231 90 S C 1.128 175.756 174.600 0.048 0.000 1.005 90 S CA 0.179 58.403 58.200 0.040 0.000 0.949 90 S CB 0.075 63.304 63.200 0.048 0.000 0.774 90 S HN 0.089 nan 8.310 nan 0.000 0.510 91 M N 2.679 122.287 119.600 0.013 0.000 2.368 91 M HA 0.309 4.788 4.480 -0.002 0.000 0.311 91 M C 0.196 176.457 176.300 -0.066 0.000 1.168 91 M CA -0.759 54.557 55.300 0.026 0.000 1.044 91 M CB 0.883 33.485 32.600 0.003 0.000 1.506 91 M HN 0.322 nan 8.290 nan 0.000 0.475 92 D N 0.759 121.123 120.400 -0.061 0.000 2.398 92 D HA 0.181 4.820 4.640 -0.002 0.000 0.247 92 D C 0.612 176.815 176.300 -0.161 0.000 1.227 92 D CA -0.220 53.719 54.000 -0.102 0.000 0.980 92 D CB 0.832 41.570 40.800 -0.102 0.000 1.106 92 D HN 0.663 nan 8.370 nan 0.000 0.493 93 A N 0.572 123.314 122.820 -0.130 0.000 1.892 93 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 93 A C 2.406 179.884 177.584 -0.177 0.000 1.188 93 A CA 1.981 53.949 52.037 -0.116 0.000 0.631 93 A CB -1.010 17.973 19.000 -0.028 0.000 0.822 93 A HN 0.446 nan 8.150 nan 0.000 0.447 94 V N -0.068 119.672 119.914 -0.290 0.000 2.307 94 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 94 V C 2.585 178.359 176.094 -0.533 0.000 1.045 94 V CA 2.186 64.131 62.300 -0.591 0.000 1.024 94 V CB -0.875 30.471 31.823 -0.794 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.218 120.045 120.500 -0.396 0.000 2.120 95 R HA -0.116 4.222 4.340 -0.002 0.000 0.234 95 R C 2.507 178.705 176.300 -0.170 0.000 1.123 95 R CA 1.190 57.115 56.100 -0.292 0.000 0.975 95 R CB -0.363 29.832 30.300 -0.175 0.000 0.866 95 R HN 0.489 nan 8.270 nan 0.000 0.446 96 R N 0.382 120.766 120.500 -0.193 0.000 2.105 96 R HA -0.117 4.222 4.340 -0.002 0.000 0.239 96 R C 2.328 178.612 176.300 -0.027 0.000 1.135 96 R CA 1.456 57.450 56.100 -0.176 0.000 0.967 96 R CB -0.357 29.692 30.300 -0.420 0.000 0.861 96 R HN 0.214 nan 8.270 nan 0.000 0.442 97 A N 1.114 123.870 122.820 -0.106 0.000 1.933 97 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 97 A C 2.356 179.863 177.584 -0.128 0.000 1.175 97 A CA 1.638 53.641 52.037 -0.057 0.000 0.628 97 A CB -0.570 18.428 19.000 -0.004 0.000 0.814 97 A HN 0.405 nan 8.150 nan 0.000 0.444 98 A N -0.597 122.035 122.820 -0.313 0.000 1.933 98 A HA -0.040 4.279 4.320 -0.002 0.000 0.218 98 A C 2.115 179.554 177.584 -0.241 0.000 1.175 98 A CA 1.726 53.454 52.037 -0.514 0.000 0.628 98 A CB -0.547 17.605 19.000 -1.412 0.000 0.814 98 A HN 0.650 nan 8.150 nan 0.000 0.444 99 L N -0.260 120.979 121.223 0.026 0.000 2.093 99 L HA -0.024 4.314 4.340 -0.002 0.000 0.208 99 L C 2.159 179.109 176.870 0.134 0.000 1.085 99 L CA 1.540 56.534 54.840 0.256 0.000 0.755 99 L CB -0.362 41.905 42.059 0.347 0.000 0.904 99 L HN 0.419 nan 8.230 nan 0.000 0.435 100 I N -0.455 120.184 120.570 0.115 0.000 2.315 100 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 100 I C 2.368 178.530 176.117 0.076 0.000 1.117 100 I CA 1.050 62.403 61.300 0.087 0.000 1.404 100 I CB -0.534 37.507 38.000 0.069 0.000 1.071 100 I HN 0.428 nan 8.210 nan 0.000 0.419 101 N N 1.381 120.100 118.700 0.033 0.000 2.036 101 N HA -0.224 4.515 4.740 -0.002 0.000 0.195 101 N C 1.989 177.570 175.510 0.118 0.000 1.037 101 N CA 1.894 54.977 53.050 0.054 0.000 0.855 101 N CB -0.137 38.373 38.487 0.039 0.000 1.033 101 N HN 0.259 nan 8.380 nan 0.000 0.423 102 M N 0.184 119.815 119.600 0.051 0.000 2.082 102 M HA -0.176 4.303 4.480 -0.002 0.000 0.258 102 M C 2.292 178.572 176.300 -0.033 0.000 1.069 102 M CA 1.323 56.583 55.300 -0.068 0.000 1.102 102 M CB -0.403 32.036 32.600 -0.268 0.000 1.336 102 M HN -0.041 nan 8.290 nan 0.000 0.404 103 V N -0.101 119.818 119.914 0.008 0.000 2.392 103 V HA -0.276 3.843 4.120 -0.002 0.000 0.249 103 V C 2.108 178.257 176.094 0.091 0.000 1.059 103 V CA 1.932 64.243 62.300 0.017 0.000 1.051 103 V CB -0.804 31.027 31.823 0.013 0.000 0.658 103 V HN 0.387 nan 8.190 nan 0.000 0.455 104 F N 0.583 120.529 119.950 -0.006 0.000 2.146 104 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 104 F C 2.577 178.401 175.800 0.041 0.000 1.096 104 F CA 2.268 60.283 58.000 0.026 0.000 1.275 104 F CB -0.203 38.832 39.000 0.057 0.000 1.008 104 F HN 0.117 nan 8.300 nan 0.000 0.480 105 Q N 0.153 120.174 119.800 0.368 0.000 2.119 105 Q HA -0.191 4.148 4.340 -0.002 0.000 0.201 105 Q C 1.779 177.848 176.000 0.115 0.000 0.972 105 Q CA 2.022 57.989 55.803 0.273 0.000 0.847 105 Q CB -0.070 28.847 28.738 0.298 0.000 0.903 105 Q HN 0.640 nan 8.270 nan 0.000 0.433 106 M N -2.769 116.858 119.600 0.045 0.000 2.327 106 M HA 0.398 4.877 4.480 -0.002 0.000 0.365 106 M C 0.062 176.351 176.300 -0.018 0.000 0.992 106 M CA 0.402 55.709 55.300 0.011 0.000 0.985 106 M CB 1.681 34.275 32.600 -0.010 0.000 1.673 106 M HN 0.086 nan 8.290 nan 0.000 0.586 107 G N 2.599 111.378 108.800 -0.036 0.000 2.722 107 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.686 107 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.686 107 G C -0.049 174.828 174.900 -0.038 0.000 1.282 107 G CA 0.160 45.234 45.100 -0.043 0.000 0.817 107 G HN 0.804 nan 8.290 nan 0.000 0.605 108 E N 0.033 120.211 120.200 -0.037 0.000 2.072 108 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 108 E C 2.212 178.801 176.600 -0.018 0.000 0.985 108 E CA 2.048 58.428 56.400 -0.033 0.000 0.801 108 E CB -0.278 29.400 29.700 -0.037 0.000 0.750 108 E HN 0.546 nan 8.360 nan 0.000 0.452 109 T N 0.098 114.645 114.554 -0.011 0.000 2.821 109 T HA -0.047 4.302 4.350 -0.002 0.000 0.267 109 T C 1.733 176.451 174.700 0.030 0.000 1.046 109 T CA 1.178 63.281 62.100 0.005 0.000 1.139 109 T CB -0.517 68.350 68.868 -0.001 0.000 0.871 109 T HN 0.470 nan 8.240 nan 0.000 0.454 110 G N 0.962 109.780 108.800 0.030 0.000 2.418 110 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.217 110 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.217 110 G C 1.671 176.647 174.900 0.127 0.000 1.158 110 G CA 0.791 45.939 45.100 0.080 0.000 0.771 110 G HN 0.438 nan 8.290 nan 0.000 0.545 111 V N 1.521 121.437 119.914 0.004 0.000 2.453 111 V HA -0.049 4.070 4.120 -0.002 0.000 0.247 111 V C 3.276 179.397 176.094 0.045 0.000 1.048 111 V CA 1.667 63.914 62.300 -0.088 0.000 1.049 111 V CB -0.680 31.032 31.823 -0.184 0.000 0.672 111 V HN 0.454 nan 8.190 nan 0.000 0.457 112 A N 0.760 123.607 122.820 0.044 0.000 2.076 112 A HA -0.104 4.215 4.320 -0.002 0.000 0.220 112 A C 2.274 179.911 177.584 0.089 0.000 1.160 112 A CA 1.713 53.779 52.037 0.050 0.000 0.653 112 A CB -0.920 18.093 19.000 0.022 0.000 0.801 112 A HN 0.558 nan 8.150 nan 0.000 0.455 113 G N -2.017 106.863 108.800 0.134 0.000 2.679 113 G HA2 0.059 4.018 3.960 -0.002 0.000 0.212 113 G HA3 0.059 4.018 3.960 -0.002 0.000 0.212 113 G C 0.559 175.534 174.900 0.124 0.000 1.137 113 G CA -0.016 45.148 45.100 0.106 0.000 0.787 113 G HN 0.466 nan 8.290 nan 0.000 0.534 114 F N 2.113 122.037 119.950 -0.044 0.000 2.833 114 F HA 0.151 4.677 4.527 -0.003 0.000 0.327 114 F C 2.073 177.847 175.800 -0.044 0.000 1.184 114 F CA -0.456 57.517 58.000 -0.043 0.000 1.328 114 F CB -0.218 38.739 39.000 -0.072 0.000 1.440 114 F HN -0.035 nan 8.300 nan 0.000 0.569 115 T N -0.366 114.244 114.554 0.094 0.000 2.564 115 T HA -0.316 4.033 4.350 -0.002 0.000 0.264 115 T C 1.978 176.697 174.700 0.031 0.000 1.100 115 T CA 1.967 64.094 62.100 0.045 0.000 1.171 115 T CB -0.184 68.691 68.868 0.013 0.000 0.863 115 T HN 0.381 nan 8.240 nan 0.000 0.430 116 N N 1.079 119.789 118.700 0.018 0.000 2.104 116 N HA -0.067 4.672 4.740 -0.002 0.000 0.190 116 N C 2.184 177.703 175.510 0.015 0.000 1.024 116 N CA 1.414 54.468 53.050 0.006 0.000 0.853 116 N CB -0.573 37.910 38.487 -0.006 0.000 1.008 116 N HN 0.383 nan 8.380 nan 0.000 0.424 117 S N 1.293 117.028 115.700 0.059 0.000 2.383 117 S HA 0.041 4.509 4.470 -0.002 0.000 0.227 117 S C 2.188 176.770 174.600 -0.030 0.000 1.026 117 S CA 0.501 58.724 58.200 0.038 0.000 0.981 117 S CB -0.240 63.028 63.200 0.113 0.000 0.818 117 S HN 0.246 nan 8.310 nan 0.000 0.472 118 L N 1.385 122.603 121.223 -0.007 0.000 2.046 118 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 118 L C 2.813 179.659 176.870 -0.040 0.000 1.077 118 L CA 1.348 56.165 54.840 -0.037 0.000 0.747 118 L CB -0.490 41.568 42.059 -0.002 0.000 0.896 118 L HN 0.300 nan 8.230 nan 0.000 0.432 119 R N 0.416 120.898 120.500 -0.030 0.000 2.096 119 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 119 R C 2.203 178.458 176.300 -0.075 0.000 1.127 119 R CA 1.484 57.559 56.100 -0.043 0.000 0.968 119 R CB -0.157 30.124 30.300 -0.032 0.000 0.861 119 R HN 0.305 nan 8.270 nan 0.000 0.440 120 M N 0.451 120.003 119.600 -0.080 0.000 2.156 120 M HA -0.109 4.370 4.480 -0.002 0.000 0.264 120 M C 2.240 178.431 176.300 -0.182 0.000 1.067 120 M CA 1.434 56.662 55.300 -0.119 0.000 1.131 120 M CB -0.106 32.444 32.600 -0.083 0.000 1.368 120 M HN 0.165 nan 8.290 nan 0.000 0.416 121 L N -0.356 120.789 121.223 -0.129 0.000 2.012 121 L HA -0.269 4.070 4.340 -0.002 0.000 0.210 121 L C 2.603 179.378 176.870 -0.157 0.000 1.073 121 L CA 1.544 56.330 54.840 -0.089 0.000 0.748 121 L CB -0.667 41.358 42.059 -0.057 0.000 0.891 121 L HN 0.383 nan 8.230 nan 0.000 0.431 122 Q N -0.267 119.474 119.800 -0.098 0.000 2.135 122 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 122 Q C 2.049 177.956 176.000 -0.154 0.000 0.981 122 Q CA 1.524 57.280 55.803 -0.077 0.000 0.856 122 Q CB 0.087 28.795 28.738 -0.051 0.000 0.902 122 Q HN 0.536 nan 8.270 nan 0.000 0.425 123 Q N -0.232 119.444 119.800 -0.207 0.000 2.444 123 Q HA -0.011 4.328 4.340 -0.002 0.000 0.206 123 Q C -0.448 175.311 176.000 -0.400 0.000 0.948 123 Q CA 0.380 56.041 55.803 -0.237 0.000 0.946 123 Q CB 0.401 29.024 28.738 -0.193 0.000 1.027 123 Q HN 0.232 nan 8.270 nan 0.000 0.513 124 K N 0.198 120.165 120.400 -0.722 0.000 3.251 124 K HA -0.171 4.148 4.320 -0.002 0.000 0.282 124 K C -0.691 175.144 176.600 -1.274 0.000 1.201 124 K CA 0.430 55.836 56.287 -1.468 0.000 0.827 124 K CB -1.485 30.434 32.500 -0.968 0.000 1.286 124 K HN 0.219 nan 8.250 nan 0.000 0.503 125 R N 0.548 120.590 120.500 -0.764 0.000 3.171 125 R HA 0.109 4.448 4.340 -0.002 0.000 0.241 125 R C 0.645 176.824 176.300 -0.201 0.000 1.421 125 R CA -0.361 55.500 56.100 -0.398 0.000 1.444 125 R CB -0.163 30.004 30.300 -0.221 0.000 1.247 125 R HN 0.279 nan 8.270 nan 0.000 0.636 126 W N 0.943 122.244 121.300 0.002 0.000 2.333 126 W HA -0.186 4.474 4.660 -0.000 0.000 0.316 126 W C 1.292 177.826 176.519 0.025 0.000 1.215 126 W CA 0.475 57.831 57.345 0.018 0.000 1.278 126 W CB -0.106 29.374 29.460 0.034 0.000 1.154 126 W HN 0.357 nan 8.180 nan 0.000 0.486 127 D N 0.258 120.794 120.400 0.226 0.000 2.144 127 D HA -0.150 4.488 4.640 -0.002 0.000 0.200 127 D C 1.850 178.204 176.300 0.090 0.000 0.978 127 D CA 1.546 55.630 54.000 0.139 0.000 0.833 127 D CB -0.585 40.274 40.800 0.098 0.000 0.961 127 D HN 0.365 nan 8.370 nan 0.000 0.470 128 E N 0.887 121.120 120.200 0.056 0.000 2.072 128 E HA -0.081 4.267 4.350 -0.002 0.000 0.191 128 E C 2.157 178.779 176.600 0.036 0.000 0.985 128 E CA 0.969 57.384 56.400 0.025 0.000 0.801 128 E CB -0.124 29.570 29.700 -0.010 0.000 0.750 128 E HN 0.193 nan 8.360 nan 0.000 0.452 129 A N 1.903 124.753 122.820 0.049 0.000 1.908 129 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 129 A C 2.459 180.097 177.584 0.090 0.000 1.181 129 A CA 1.826 53.893 52.037 0.051 0.000 0.627 129 A CB -0.689 18.339 19.000 0.047 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.445 130 A N -0.817 122.080 122.820 0.128 0.000 1.933 130 A HA 0.033 4.352 4.320 -0.002 0.000 0.218 130 A C 2.243 179.874 177.584 0.080 0.000 1.175 130 A CA 1.669 53.794 52.037 0.146 0.000 0.628 130 A CB -0.846 18.246 19.000 0.153 0.000 0.814 130 A HN 0.363 nan 8.150 nan 0.000 0.444 131 V N 1.046 120.989 119.914 0.048 0.000 2.295 131 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 131 V C 2.529 178.624 176.094 0.001 0.000 1.049 131 V CA 2.189 64.490 62.300 0.002 0.000 1.024 131 V CB -0.801 31.023 31.823 0.001 0.000 0.648 131 V HN 0.746 nan 8.190 nan 0.000 0.447 132 N N 0.051 118.771 118.700 0.034 0.000 2.166 132 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 132 N C 1.860 177.439 175.510 0.115 0.000 1.019 132 N CA 1.368 54.446 53.050 0.047 0.000 0.856 132 N CB -0.095 38.419 38.487 0.046 0.000 0.993 132 N HN 0.427 nan 8.380 nan 0.000 0.426 133 L N 0.799 122.127 121.223 0.176 0.000 2.191 133 L HA -0.101 4.238 4.340 -0.002 0.000 0.212 133 L C 2.462 179.550 176.870 0.362 0.000 1.103 133 L CA 1.016 56.079 54.840 0.371 0.000 0.769 133 L CB -0.297 42.018 42.059 0.427 0.000 0.908 133 L HN 0.165 nan 8.230 nan 0.000 0.438 134 A N -0.318 122.523 122.820 0.035 0.000 2.066 134 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 134 A C 1.279 178.729 177.584 -0.224 0.000 1.157 134 A CA 0.773 52.572 52.037 -0.396 0.000 0.670 134 A CB -0.255 18.308 19.000 -0.728 0.000 0.804 134 A HN 0.293 nan 8.150 nan 0.000 0.453 135 K N 1.842 122.217 120.400 -0.040 0.000 2.307 135 K HA 0.266 4.585 4.320 -0.002 0.000 0.240 135 K C -0.686 175.944 176.600 0.051 0.000 1.214 135 K CA 0.261 56.546 56.287 -0.004 0.000 1.149 135 K CB -0.159 32.330 32.500 -0.019 0.000 1.668 135 K HN 0.452 nan 8.250 nan 0.000 0.314 136 S N -0.818 114.970 115.700 0.147 0.000 2.537 136 S HA 0.267 4.735 4.470 -0.002 0.000 0.271 136 S C 0.527 175.295 174.600 0.280 0.000 1.148 136 S CA -1.195 57.132 58.200 0.212 0.000 0.868 136 S CB 2.037 65.523 63.200 0.477 0.000 1.115 136 S HN 0.514 nan 8.310 nan 0.000 0.461 137 R N 0.299 120.932 120.500 0.222 0.000 2.103 137 R HA -0.168 4.171 4.340 -0.002 0.000 0.242 137 R C 1.854 178.336 176.300 0.304 0.000 1.142 137 R CA 2.369 58.598 56.100 0.216 0.000 0.960 137 R CB -0.516 29.889 30.300 0.176 0.000 0.858 137 R HN 0.815 nan 8.270 nan 0.000 0.439 138 W N 0.649 122.080 121.300 0.218 0.000 2.302 138 W HA -0.334 4.326 4.660 -0.001 0.000 0.320 138 W C 1.943 178.605 176.519 0.238 0.000 1.241 138 W CA 2.109 59.603 57.345 0.247 0.000 1.264 138 W CB -1.020 28.663 29.460 0.372 0.000 1.154 138 W HN 0.244 nan 8.180 nan 0.000 0.483 139 Y N 1.584 121.906 120.300 0.036 0.000 2.145 139 Y HA -0.236 4.313 4.550 -0.002 0.000 0.286 139 Y C 2.193 178.003 175.900 -0.151 0.000 1.145 139 Y CA 2.753 60.688 58.100 -0.275 0.000 1.148 139 Y CB -1.028 37.391 38.460 -0.069 0.000 0.981 139 Y HN 0.039 nan 8.280 nan 0.000 0.507 140 N N -0.548 118.232 118.700 0.132 0.000 2.223 140 N HA -0.176 4.563 4.740 -0.002 0.000 0.185 140 N C 1.641 177.113 175.510 -0.063 0.000 1.016 140 N CA 1.363 54.427 53.050 0.024 0.000 0.863 140 N CB -0.067 38.489 38.487 0.115 0.000 0.983 140 N HN 0.386 nan 8.380 nan 0.000 0.429 141 Q N -0.512 119.275 119.800 -0.023 0.000 2.163 141 Q HA 0.052 4.391 4.340 -0.002 0.000 0.198 141 Q C 0.541 176.489 176.000 -0.088 0.000 0.954 141 Q CA 1.085 56.871 55.803 -0.027 0.000 0.851 141 Q CB 0.027 28.791 28.738 0.042 0.000 0.928 141 Q HN 0.438 nan 8.270 nan 0.000 0.459 142 T N -1.781 112.675 114.554 -0.164 0.000 3.514 142 T HA 0.290 4.639 4.350 -0.002 0.000 0.259 142 T C -2.326 172.146 174.700 -0.380 0.000 1.466 142 T CA -1.566 60.415 62.100 -0.199 0.000 1.562 142 T CB 1.161 69.972 68.868 -0.095 0.000 0.924 142 T HN -0.111 nan 8.240 nan 0.000 0.678 143 P HA -0.107 nan 4.420 nan 0.000 0.215 143 P C 1.310 178.329 177.300 -0.469 0.000 1.153 143 P CA 1.156 63.844 63.100 -0.686 0.000 0.853 143 P CB 0.157 31.492 31.700 -0.608 0.000 0.788 144 N N -0.418 118.109 118.700 -0.288 0.000 2.244 144 N HA -0.122 4.617 4.740 -0.002 0.000 0.183 144 N C 2.001 177.402 175.510 -0.181 0.000 1.016 144 N CA 0.759 53.686 53.050 -0.205 0.000 0.866 144 N CB -0.490 37.911 38.487 -0.143 0.000 0.980 144 N HN 0.232 nan 8.380 nan 0.000 0.430 145 R N 1.098 121.499 120.500 -0.165 0.000 2.062 145 R HA 0.059 4.398 4.340 -0.002 0.000 0.229 145 R C 2.076 178.313 176.300 -0.106 0.000 1.128 145 R CA 1.117 57.173 56.100 -0.073 0.000 0.960 145 R CB -0.177 30.135 30.300 0.019 0.000 0.855 145 R HN 0.106 nan 8.270 nan 0.000 0.432 146 A N 1.817 124.426 122.820 -0.351 0.000 1.908 146 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 146 A C 1.988 179.443 177.584 -0.215 0.000 1.181 146 A CA 1.685 53.343 52.037 -0.633 0.000 0.627 146 A CB -0.376 17.840 19.000 -1.306 0.000 0.818 146 A HN 0.358 nan 8.150 nan 0.000 0.445 147 K N -0.632 119.682 120.400 -0.143 0.000 2.057 147 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 147 K C 2.275 178.871 176.600 -0.008 0.000 1.049 147 K CA 1.359 57.645 56.287 -0.002 0.000 0.931 147 K CB -0.240 32.247 32.500 -0.021 0.000 0.714 147 K HN 0.437 nan 8.250 nan 0.000 0.440 148 R N 0.698 121.155 120.500 -0.071 0.000 2.080 148 R HA -0.124 4.214 4.340 -0.002 0.000 0.236 148 R C 2.406 178.752 176.300 0.076 0.000 1.137 148 R CA 1.487 57.524 56.100 -0.106 0.000 0.943 148 R CB -0.656 29.439 30.300 -0.343 0.000 0.846 148 R HN -0.002 nan 8.270 nan 0.000 0.431 149 V N 1.469 121.484 119.914 0.167 0.000 2.343 149 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 149 V C 2.286 178.441 176.094 0.102 0.000 1.051 149 V CA 1.716 64.114 62.300 0.164 0.000 1.036 149 V CB -0.420 31.612 31.823 0.348 0.000 0.654 149 V HN 0.292 nan 8.190 nan 0.000 0.451 150 I N -0.107 120.621 120.570 0.264 0.000 2.127 150 I HA -0.264 3.904 4.170 -0.002 0.000 0.241 150 I C 2.562 178.806 176.117 0.213 0.000 1.075 150 I CA 2.022 63.532 61.300 0.350 0.000 1.334 150 I CB -0.737 37.443 38.000 0.298 0.000 1.040 150 I HN 0.285 nan 8.210 nan 0.000 0.405 151 T N 0.044 114.665 114.554 0.111 0.000 2.803 151 T HA -0.173 4.176 4.350 -0.002 0.000 0.269 151 T C 1.845 176.542 174.700 -0.005 0.000 1.052 151 T CA 1.960 64.092 62.100 0.053 0.000 1.136 151 T CB -0.319 68.562 68.868 0.022 0.000 0.864 151 T HN 0.403 nan 8.240 nan 0.000 0.467 152 T N 1.315 115.842 114.554 -0.045 0.000 2.777 152 T HA 0.023 4.372 4.350 -0.002 0.000 0.266 152 T C 1.576 176.107 174.700 -0.282 0.000 1.040 152 T CA 0.930 62.912 62.100 -0.196 0.000 1.141 152 T CB -0.493 68.237 68.868 -0.229 0.000 0.868 152 T HN 0.400 nan 8.240 nan 0.000 0.444 153 F N 1.082 120.965 119.950 -0.112 0.000 2.134 153 F HA -0.038 4.489 4.527 -0.001 0.000 0.299 153 F C 2.818 178.460 175.800 -0.263 0.000 1.097 153 F CA 0.903 58.805 58.000 -0.164 0.000 1.264 153 F CB -0.127 38.893 39.000 0.033 0.000 1.001 153 F HN -0.043 nan 8.300 nan 0.000 0.479 154 R N 0.055 120.603 120.500 0.080 0.000 2.070 154 R HA -0.153 4.186 4.340 -0.002 0.000 0.233 154 R C 2.229 178.429 176.300 -0.166 0.000 1.137 154 R CA 2.084 58.198 56.100 0.023 0.000 0.945 154 R CB -0.574 29.780 30.300 0.091 0.000 0.845 154 R HN 0.344 nan 8.270 nan 0.000 0.430 155 T N -3.811 110.640 114.554 -0.171 0.000 3.065 155 T HA 0.141 4.489 4.350 -0.002 0.000 0.252 155 T C 1.331 175.853 174.700 -0.296 0.000 1.099 155 T CA 0.555 62.542 62.100 -0.188 0.000 1.063 155 T CB 0.560 69.364 68.868 -0.108 0.000 0.948 155 T HN 0.423 nan 8.240 nan 0.000 0.506 156 G N 1.925 110.474 108.800 -0.419 0.000 2.212 156 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.267 156 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.267 156 G C 0.300 174.971 174.900 -0.383 0.000 1.002 156 G CA 0.997 45.831 45.100 -0.442 0.000 0.729 156 G HN 1.196 nan 8.290 nan 0.000 0.517 157 T N -4.835 109.525 114.554 -0.323 0.000 2.883 157 T HA 0.573 4.921 4.350 -0.002 0.000 0.284 157 T C 0.464 174.980 174.700 -0.306 0.000 1.041 157 T CA -0.452 61.483 62.100 -0.275 0.000 1.007 157 T CB 1.235 70.052 68.868 -0.085 0.000 1.220 157 T HN 0.254 nan 8.240 nan 0.000 0.552 158 W N 0.364 121.664 121.300 -0.001 0.000 3.388 158 W HA 0.239 4.898 4.660 -0.001 0.000 0.324 158 W C 0.883 177.463 176.519 0.102 0.000 1.250 158 W CA -0.561 56.822 57.345 0.064 0.000 1.809 158 W CB -0.127 29.353 29.460 0.033 0.000 1.083 158 W HN 0.710 nan 8.180 nan 0.000 0.685 159 D N 0.977 121.500 120.400 0.205 0.000 2.172 159 D HA -0.246 4.393 4.640 -0.002 0.000 0.196 159 D C 2.178 178.543 176.300 0.110 0.000 0.999 159 D CA 1.817 55.899 54.000 0.137 0.000 0.856 159 D CB -0.686 40.153 40.800 0.066 0.000 0.934 159 D HN 0.231 nan 8.370 nan 0.000 0.453 160 A N -0.576 122.300 122.820 0.093 0.000 2.172 160 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 160 A C 1.292 178.727 177.584 -0.249 0.000 1.154 160 A CA 0.716 52.699 52.037 -0.091 0.000 0.701 160 A CB -0.530 18.377 19.000 -0.155 0.000 0.789 160 A HN 0.290 nan 8.150 nan 0.000 0.465 161 Y N -0.415 119.948 120.300 0.106 0.000 2.467 161 Y HA 0.245 4.793 4.550 -0.002 0.000 0.250 161 Y C 0.986 176.914 175.900 0.047 0.000 1.155 161 Y CA -0.025 58.128 58.100 0.089 0.000 1.249 161 Y CB 0.390 38.930 38.460 0.133 0.000 1.146 161 Y HN 0.112 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.145 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.337 56.287 0.083 0.000 0.838 162 K CB 0.000 32.551 32.500 0.086 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543