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 160l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRA 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 0.000 175.763 176.300 -0.895 0.000 1.140 1 M CA 0.000 54.791 55.300 -0.848 0.000 0.988 1 M CB 0.000 31.762 32.600 -1.396 0.000 1.302 2 N N 1.724 119.991 118.700 -0.721 0.000 3.039 2 N HA 0.464 5.203 4.740 -0.001 0.000 0.257 2 N C -0.113 175.241 175.510 -0.259 0.000 1.497 2 N CA -0.620 52.220 53.050 -0.351 0.000 0.861 2 N CB 0.266 38.712 38.487 -0.068 0.000 1.479 2 N HN 0.652 nan 8.380 nan 0.000 0.547 3 I N -0.282 120.242 120.570 -0.076 0.000 2.194 3 I HA -0.095 4.074 4.170 -0.001 0.000 0.246 3 I C 1.177 177.123 176.117 -0.285 0.000 1.093 3 I CA 1.525 62.711 61.300 -0.191 0.000 1.355 3 I CB -0.594 37.247 38.000 -0.265 0.000 1.046 3 I HN 0.605 nan 8.210 nan 0.000 0.413 4 F N 0.837 120.707 119.950 -0.133 0.000 2.113 4 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 4 F C 2.548 178.393 175.800 0.075 0.000 1.103 4 F CA 1.825 59.794 58.000 -0.052 0.000 1.248 4 F CB -0.745 38.194 39.000 -0.102 0.000 0.999 4 F HN 0.105 nan 8.300 nan 0.000 0.475 5 E N -0.179 120.084 120.200 0.104 0.000 2.106 5 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 5 E C 2.222 178.759 176.600 -0.105 0.000 0.984 5 E CA 1.212 57.603 56.400 -0.015 0.000 0.806 5 E CB -0.267 29.342 29.700 -0.152 0.000 0.750 5 E HN 0.412 nan 8.360 nan 0.000 0.458 6 M N 0.693 120.147 119.600 -0.243 0.000 2.059 6 M HA -0.201 4.278 4.480 -0.001 0.000 0.259 6 M C 2.167 178.362 176.300 -0.175 0.000 1.072 6 M CA 1.565 56.637 55.300 -0.379 0.000 1.117 6 M CB -0.051 32.286 32.600 -0.438 0.000 1.320 6 M HN 0.122 nan 8.290 nan 0.000 0.408 7 L N -0.210 120.945 121.223 -0.113 0.000 2.191 7 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 7 L C 2.580 179.398 176.870 -0.087 0.000 1.103 7 L CA 0.967 55.743 54.840 -0.107 0.000 0.769 7 L CB -0.549 41.377 42.059 -0.222 0.000 0.908 7 L HN 0.337 nan 8.230 nan 0.000 0.438 8 R N 0.691 121.176 120.500 -0.024 0.000 2.120 8 R HA -0.127 4.213 4.340 -0.001 0.000 0.234 8 R C 1.933 178.197 176.300 -0.061 0.000 1.123 8 R CA 1.557 57.584 56.100 -0.122 0.000 0.975 8 R CB -0.441 29.842 30.300 -0.028 0.000 0.866 8 R HN 0.294 nan 8.270 nan 0.000 0.446 9 I N 0.154 120.725 120.570 0.002 0.000 2.333 9 I HA -0.178 3.992 4.170 -0.001 0.000 0.246 9 I C 1.379 177.541 176.117 0.076 0.000 1.106 9 I CA 1.307 62.641 61.300 0.058 0.000 1.411 9 I CB -0.184 37.911 38.000 0.158 0.000 1.082 9 I HN 0.145 nan 8.210 nan 0.000 0.420 10 D N 0.408 120.872 120.400 0.106 0.000 2.183 10 D HA -0.123 4.517 4.640 -0.001 0.000 0.203 10 D C 2.048 178.390 176.300 0.071 0.000 0.969 10 D CA 1.048 55.118 54.000 0.117 0.000 0.842 10 D CB 0.016 40.914 40.800 0.164 0.000 0.957 10 D HN 0.312 nan 8.370 nan 0.000 0.484 11 E N -0.037 120.179 120.200 0.026 0.000 2.307 11 E HA 0.209 4.558 4.350 -0.001 0.000 0.195 11 E C 1.394 177.995 176.600 0.001 0.000 0.975 11 E CA 0.506 56.937 56.400 0.051 0.000 0.878 11 E CB 0.718 30.447 29.700 0.049 0.000 0.845 11 E HN 0.190 nan 8.360 nan 0.000 0.488 12 G N 1.569 110.337 108.800 -0.054 0.000 2.693 12 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.226 12 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.226 12 G C -0.926 173.906 174.900 -0.114 0.000 1.354 12 G CA -0.100 44.948 45.100 -0.087 0.000 0.873 12 G HN 0.195 nan 8.290 nan 0.000 0.562 13 L N -0.226 120.927 121.223 -0.118 0.000 2.482 13 L HA 0.856 5.195 4.340 -0.001 0.000 0.269 13 L C -0.239 176.568 176.870 -0.105 0.000 0.967 13 L CA -0.580 54.203 54.840 -0.094 0.000 0.851 13 L CB 1.775 43.787 42.059 -0.078 0.000 1.242 13 L HN 0.796 nan 8.230 nan 0.000 0.404 14 R N 5.125 125.580 120.500 -0.074 0.000 2.532 14 R HA 0.508 4.848 4.340 -0.001 0.000 0.297 14 R C 0.155 176.502 176.300 0.077 0.000 0.984 14 R CA -0.647 55.414 56.100 -0.065 0.000 0.884 14 R CB 1.866 31.991 30.300 -0.293 0.000 1.182 14 R HN 0.720 nan 8.270 nan 0.000 0.442 15 L N 2.236 123.491 121.223 0.052 0.000 2.567 15 L HA 0.126 4.465 4.340 -0.001 0.000 0.225 15 L C 0.391 177.315 176.870 0.089 0.000 1.119 15 L CA 0.659 55.540 54.840 0.067 0.000 0.871 15 L CB -0.268 41.813 42.059 0.036 0.000 1.036 15 L HN 0.382 nan 8.230 nan 0.000 0.459 16 K N 0.468 120.939 120.400 0.120 0.000 2.281 16 K HA 0.478 4.798 4.320 -0.001 0.000 0.242 16 K C -0.357 176.373 176.600 0.218 0.000 0.971 16 K CA -0.991 55.372 56.287 0.127 0.000 0.834 16 K CB 2.251 34.807 32.500 0.094 0.000 1.181 16 K HN -0.160 nan 8.250 nan 0.000 0.435 17 I N 2.662 123.328 120.570 0.161 0.000 2.752 17 I HA -0.101 4.069 4.170 -0.001 0.000 0.289 17 I C -0.251 176.031 176.117 0.276 0.000 1.197 17 I CA 0.360 61.757 61.300 0.161 0.000 1.432 17 I CB -0.464 37.566 38.000 0.051 0.000 1.359 17 I HN 0.632 nan 8.210 nan 0.000 0.571 18 Y N 4.967 125.372 120.300 0.176 0.000 2.669 18 Y HA 0.617 5.166 4.550 -0.001 0.000 0.335 18 Y C -1.050 174.950 175.900 0.166 0.000 1.116 18 Y CA -1.565 56.628 58.100 0.155 0.000 1.081 18 Y CB 0.935 39.449 38.460 0.090 0.000 1.297 18 Y HN 0.248 nan 8.280 nan 0.000 0.484 19 K N 2.335 122.819 120.400 0.140 0.000 2.156 19 K HA 0.186 4.505 4.320 -0.001 0.000 0.271 19 K C -0.830 175.797 176.600 0.044 0.000 0.995 19 K CA -0.724 55.528 56.287 -0.059 0.000 0.890 19 K CB 1.214 33.648 32.500 -0.111 0.000 1.073 19 K HN 0.892 nan 8.250 nan 0.000 0.454 20 D N 0.645 121.006 120.400 -0.066 0.000 2.414 20 D HA -0.073 4.567 4.640 -0.001 0.000 0.259 20 D C 1.153 177.451 176.300 -0.003 0.000 1.269 20 D CA -0.155 53.877 54.000 0.053 0.000 1.028 20 D CB 0.106 40.934 40.800 0.047 0.000 1.093 20 D HN 0.570 nan 8.370 nan 0.000 0.545 21 T N -2.738 111.831 114.554 0.026 0.000 2.897 21 T HA -0.162 4.187 4.350 -0.001 0.000 0.271 21 T C 1.004 175.642 174.700 -0.102 0.000 1.084 21 T CA 1.051 63.141 62.100 -0.016 0.000 1.123 21 T CB -0.246 68.635 68.868 0.021 0.000 0.865 21 T HN 0.430 nan 8.240 nan 0.000 0.496 22 E N 0.850 120.923 120.200 -0.212 0.000 2.474 22 E HA 0.257 4.606 4.350 -0.001 0.000 0.195 22 E C 1.573 177.756 176.600 -0.696 0.000 1.039 22 E CA 0.539 56.669 56.400 -0.451 0.000 0.881 22 E CB 0.110 29.444 29.700 -0.611 0.000 0.970 22 E HN 0.735 nan 8.360 nan 0.000 0.486 23 G N 1.333 109.846 108.800 -0.478 0.000 2.132 23 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.228 23 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.228 23 G C -0.406 174.239 174.900 -0.425 0.000 1.000 23 G CA -0.075 44.790 45.100 -0.391 0.000 0.693 23 G HN 0.114 nan 8.290 nan 0.000 0.515 24 Y N -0.743 119.432 120.300 -0.208 0.000 2.419 24 Y HA 0.666 5.215 4.550 -0.001 0.000 0.328 24 Y C 0.645 176.374 175.900 -0.284 0.000 1.162 24 Y CA -2.182 55.767 58.100 -0.252 0.000 1.174 24 Y CB 0.622 39.005 38.460 -0.128 0.000 1.228 24 Y HN 0.156 nan 8.280 nan 0.000 0.473 25 Y N 1.067 121.424 120.300 0.096 0.000 2.442 25 Y HA 0.342 4.891 4.550 -0.001 0.000 0.330 25 Y C 0.595 176.411 175.900 -0.140 0.000 1.129 25 Y CA 0.127 58.196 58.100 -0.052 0.000 1.365 25 Y CB 0.393 38.840 38.460 -0.021 0.000 1.233 25 Y HN 0.503 nan 8.280 nan 0.000 0.529 26 T N 4.300 118.761 114.554 -0.156 0.000 2.841 26 T HA 0.701 5.050 4.350 -0.001 0.000 0.296 26 T C -1.318 173.162 174.700 -0.367 0.000 1.166 26 T CA -0.708 61.193 62.100 -0.331 0.000 1.007 26 T CB 2.099 70.576 68.868 -0.652 0.000 1.253 26 T HN 0.516 nan 8.240 nan 0.000 0.511 27 I N -0.547 119.991 120.570 -0.053 0.000 3.093 27 I HA 0.588 4.758 4.170 -0.001 0.000 0.308 27 I C 0.574 176.889 176.117 0.331 0.000 1.303 27 I CA 0.375 61.796 61.300 0.201 0.000 0.975 27 I CB 1.629 39.724 38.000 0.159 0.000 1.286 27 I HN 0.927 nan 8.210 nan 0.000 0.459 28 G N 4.368 113.352 108.800 0.307 0.000 2.536 28 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.280 28 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.280 28 G C -0.130 174.875 174.900 0.174 0.000 1.152 28 G CA 0.335 45.552 45.100 0.196 0.000 0.970 28 G HN 0.756 nan 8.290 nan 0.000 0.549 29 I N 2.571 123.203 120.570 0.103 0.000 2.448 29 I HA 0.485 4.654 4.170 -0.001 0.000 0.284 29 I C 1.353 177.587 176.117 0.196 0.000 1.135 29 I CA 0.616 61.888 61.300 -0.047 0.000 1.207 29 I CB 0.305 37.953 38.000 -0.587 0.000 1.548 29 I HN 1.817 nan 8.210 nan 0.000 0.543 30 G N 2.699 111.688 108.800 0.315 0.000 2.249 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G C 0.146 175.214 174.900 0.281 0.000 1.036 30 G CA 0.052 45.379 45.100 0.379 0.000 0.824 30 G HN 0.760 nan 8.290 nan 0.000 0.504 31 H N -0.386 118.788 119.070 0.174 0.000 3.004 31 H HA 0.498 5.053 4.556 -0.001 0.000 0.267 31 H C 0.745 176.077 175.328 0.008 0.000 1.165 31 H CA -0.654 55.440 56.048 0.077 0.000 1.450 31 H CB 0.305 30.127 29.762 0.100 0.000 1.488 31 H HN 0.434 nan 8.280 nan 0.000 0.478 32 L N 5.402 126.357 121.223 -0.447 0.000 2.410 32 L HA 0.096 4.436 4.340 -0.001 0.000 0.273 32 L C -0.183 176.517 176.870 -0.284 0.000 1.152 32 L CA 0.372 55.045 54.840 -0.280 0.000 0.855 32 L CB 0.411 42.336 42.059 -0.223 0.000 1.129 32 L HN 0.830 nan 8.230 nan 0.000 0.463 33 L N 2.987 124.161 121.223 -0.080 0.000 2.200 33 L HA 0.276 4.615 4.340 -0.001 0.000 0.200 33 L C 0.822 177.674 176.870 -0.030 0.000 1.072 33 L CA 0.724 55.564 54.840 -0.000 0.000 0.787 33 L CB -0.047 42.053 42.059 0.068 0.000 0.957 33 L HN 0.804 nan 8.230 nan 0.000 0.459 34 T N -1.779 112.761 114.554 -0.023 0.000 2.886 34 T HA 0.212 4.562 4.350 -0.001 0.000 0.330 34 T C -0.457 174.162 174.700 -0.134 0.000 1.488 34 T CA -0.659 61.406 62.100 -0.058 0.000 1.054 34 T CB 1.494 70.372 68.868 0.016 0.000 1.348 34 T HN -0.009 nan 8.240 nan 0.000 0.489 35 K N 1.189 121.423 120.400 -0.277 0.000 2.404 35 K HA 0.176 4.496 4.320 -0.001 0.000 0.194 35 K C 0.911 177.430 176.600 -0.135 0.000 1.023 35 K CA -0.068 55.901 56.287 -0.531 0.000 1.094 35 K CB 0.390 32.464 32.500 -0.710 0.000 0.841 35 K HN 0.520 nan 8.250 nan 0.000 0.523 36 S N 1.699 117.392 115.700 -0.012 0.000 2.584 36 S HA 0.186 4.655 4.470 -0.001 0.000 0.273 36 S C -1.960 172.750 174.600 0.183 0.000 1.311 36 S CA -1.297 56.945 58.200 0.070 0.000 1.034 36 S CB 1.109 64.337 63.200 0.047 0.000 0.939 36 S HN -0.145 nan 8.310 nan 0.000 0.513 37 P HA 0.094 nan 4.420 nan 0.000 0.242 37 P C 0.076 177.551 177.300 0.292 0.000 1.197 37 P CA 0.386 63.598 63.100 0.187 0.000 0.765 37 P CB -0.002 31.762 31.700 0.108 0.000 0.936 38 S N -0.020 115.824 115.700 0.240 0.000 2.442 38 S HA 0.254 4.723 4.470 -0.001 0.000 0.297 38 S C 0.859 175.461 174.600 0.004 0.000 1.131 38 S CA -0.713 57.573 58.200 0.142 0.000 1.092 38 S CB 0.423 63.660 63.200 0.062 0.000 0.998 38 S HN -0.133 nan 8.310 nan 0.000 0.478 39 L N 5.696 126.827 121.223 -0.153 0.000 2.217 39 L HA 0.131 4.470 4.340 -0.001 0.000 0.211 39 L C 1.784 178.482 176.870 -0.286 0.000 1.107 39 L CA 1.645 56.187 54.840 -0.497 0.000 0.783 39 L CB -0.614 41.255 42.059 -0.317 0.000 0.919 39 L HN 0.657 nan 8.230 nan 0.000 0.442 40 N N 0.123 118.739 118.700 -0.140 0.000 2.171 40 N HA -0.069 4.670 4.740 -0.001 0.000 0.184 40 N C 1.855 177.314 175.510 -0.085 0.000 1.021 40 N CA 1.424 54.419 53.050 -0.092 0.000 0.854 40 N CB -0.308 38.152 38.487 -0.046 0.000 0.994 40 N HN 0.471 nan 8.380 nan 0.000 0.426 41 A N 1.094 123.874 122.820 -0.067 0.000 1.940 41 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 41 A C 2.351 179.895 177.584 -0.068 0.000 1.176 41 A CA 1.923 53.934 52.037 -0.043 0.000 0.631 41 A CB -0.716 18.280 19.000 -0.006 0.000 0.814 41 A HN 0.322 nan 8.150 nan 0.000 0.446 42 A N -0.228 122.504 122.820 -0.147 0.000 1.902 42 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 42 A C 2.098 179.612 177.584 -0.117 0.000 1.181 42 A CA 1.849 53.789 52.037 -0.161 0.000 0.623 42 A CB -0.410 18.321 19.000 -0.448 0.000 0.818 42 A HN 0.530 nan 8.150 nan 0.000 0.443 43 K N -0.312 120.005 120.400 -0.137 0.000 2.097 43 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 43 K C 2.428 179.000 176.600 -0.048 0.000 1.049 43 K CA 1.384 57.620 56.287 -0.084 0.000 0.933 43 K CB -0.161 32.289 32.500 -0.084 0.000 0.717 43 K HN 0.492 nan 8.250 nan 0.000 0.442 44 S N 0.778 116.451 115.700 -0.045 0.000 2.371 44 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 44 S C 1.808 176.399 174.600 -0.014 0.000 1.029 44 S CA 0.955 59.139 58.200 -0.026 0.000 0.978 44 S CB -0.054 63.132 63.200 -0.024 0.000 0.833 44 S HN 0.165 nan 8.310 nan 0.000 0.466 45 E N 0.959 121.152 120.200 -0.012 0.000 2.106 45 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 45 E C 2.050 178.662 176.600 0.019 0.000 0.984 45 E CA 0.806 57.211 56.400 0.008 0.000 0.806 45 E CB -0.566 29.143 29.700 0.015 0.000 0.750 45 E HN 0.510 nan 8.360 nan 0.000 0.458 46 L N 1.747 122.975 121.223 0.009 0.000 2.046 46 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 46 L C 1.476 178.345 176.870 -0.001 0.000 1.077 46 L CA 1.897 56.745 54.840 0.012 0.000 0.747 46 L CB -0.355 41.707 42.059 0.005 0.000 0.896 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.518 119.878 120.400 -0.007 0.000 2.183 47 D HA -0.191 4.448 4.640 -0.001 0.000 0.203 47 D C 2.101 178.397 176.300 -0.006 0.000 0.969 47 D CA 1.191 55.187 54.000 -0.008 0.000 0.842 47 D CB -0.030 40.764 40.800 -0.010 0.000 0.957 47 D HN 0.413 nan 8.370 nan 0.000 0.484 48 K N 0.850 121.249 120.400 -0.003 0.000 2.097 48 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 48 K C 1.960 178.559 176.600 -0.001 0.000 1.050 48 K CA 1.238 57.524 56.287 -0.000 0.000 0.938 48 K CB -0.002 32.500 32.500 0.004 0.000 0.718 48 K HN 0.006 nan 8.250 nan 0.000 0.442 49 A N 0.976 123.796 122.820 -0.001 0.000 1.898 49 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 49 A C 1.930 179.491 177.584 -0.038 0.000 1.181 49 A CA 1.246 53.271 52.037 -0.020 0.000 0.620 49 A CB -0.321 18.656 19.000 -0.039 0.000 0.819 49 A HN 0.317 nan 8.150 nan 0.000 0.442 50 I N -1.360 119.191 120.570 -0.031 0.000 3.228 50 I HA 0.117 4.287 4.170 -0.001 0.000 0.279 50 I C 1.725 177.834 176.117 -0.014 0.000 1.221 50 I CA 1.198 62.483 61.300 -0.025 0.000 1.458 50 I CB -1.365 36.623 38.000 -0.020 0.000 1.105 50 I HN 0.516 nan 8.210 nan 0.000 0.445 51 G N 2.991 111.785 108.800 -0.011 0.000 2.182 51 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.248 51 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.248 51 G C 0.314 175.211 174.900 -0.006 0.000 1.042 51 G CA 0.532 45.628 45.100 -0.007 0.000 0.775 51 G HN 0.615 nan 8.290 nan 0.000 0.501 52 R N -2.370 118.126 120.500 -0.006 0.000 2.733 52 R HA 0.549 4.888 4.340 -0.001 0.000 0.272 52 R C -1.001 175.296 176.300 -0.005 0.000 1.029 52 R CA -1.086 55.011 56.100 -0.005 0.000 0.888 52 R CB 0.288 30.586 30.300 -0.004 0.000 1.251 52 R HN -0.005 nan 8.270 nan 0.000 0.464 53 N N 0.648 119.345 118.700 -0.005 0.000 2.399 53 N HA 0.058 4.798 4.740 -0.001 0.000 0.259 53 N C 0.466 175.974 175.510 -0.005 0.000 1.160 53 N CA 0.293 53.340 53.050 -0.006 0.000 0.946 53 N CB 1.406 39.890 38.487 -0.005 0.000 1.156 53 N HN 0.700 nan 8.380 nan 0.000 0.489 54 T N -0.291 114.260 114.554 -0.005 0.000 3.051 54 T HA 0.043 4.392 4.350 -0.001 0.000 0.255 54 T C 0.907 175.606 174.700 -0.002 0.000 1.085 54 T CA -0.031 62.068 62.100 -0.002 0.000 1.109 54 T CB -0.064 68.804 68.868 -0.000 0.000 0.921 54 T HN 0.472 nan 8.240 nan 0.000 0.488 55 N N 1.008 119.704 118.700 -0.007 0.000 2.741 55 N HA -0.172 4.568 4.740 -0.001 0.000 0.251 55 N C 0.945 176.451 175.510 -0.006 0.000 1.112 55 N CA 1.477 54.523 53.050 -0.007 0.000 0.750 55 N CB -1.637 36.848 38.487 -0.003 0.000 1.119 55 N HN 1.139 nan 8.380 nan 0.000 0.561 56 G N -2.701 106.094 108.800 -0.008 0.000 2.153 56 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.252 56 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.252 56 G C -0.101 174.812 174.900 0.022 0.000 0.994 56 G CA 0.514 45.613 45.100 -0.002 0.000 0.698 56 G HN 0.797 nan 8.290 nan 0.000 0.521 57 V N 1.468 121.394 119.914 0.021 0.000 2.656 57 V HA 0.806 4.925 4.120 -0.001 0.000 0.307 57 V C 0.525 176.634 176.094 0.025 0.000 1.051 57 V CA -0.411 61.907 62.300 0.029 0.000 0.893 57 V CB 1.913 33.750 31.823 0.023 0.000 0.999 57 V HN 0.689 nan 8.190 nan 0.000 0.426 58 I N 0.906 121.496 120.570 0.032 0.000 3.206 58 I HA 0.894 5.063 4.170 -0.001 0.000 0.313 58 I C 0.220 176.351 176.117 0.025 0.000 1.103 58 I CA -0.636 60.679 61.300 0.025 0.000 0.985 58 I CB 2.507 40.523 38.000 0.027 0.000 1.240 58 I HN 0.647 nan 8.210 nan 0.000 0.464 59 T N -1.205 113.361 114.554 0.020 0.000 2.897 59 T HA 0.335 4.684 4.350 -0.001 0.000 0.278 59 T C 0.732 175.446 174.700 0.022 0.000 0.981 59 T CA -0.443 61.667 62.100 0.018 0.000 0.973 59 T CB 1.773 70.648 68.868 0.012 0.000 1.092 59 T HN 0.886 nan 8.240 nan 0.000 0.543 60 K N 0.032 120.444 120.400 0.019 0.000 2.057 60 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 60 K C 1.559 178.178 176.600 0.031 0.000 1.049 60 K CA 1.674 57.975 56.287 0.022 0.000 0.931 60 K CB -0.407 32.101 32.500 0.014 0.000 0.714 60 K HN 0.580 nan 8.250 nan 0.000 0.440 61 D N 0.733 121.147 120.400 0.024 0.000 2.123 61 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 61 D C 1.644 177.964 176.300 0.034 0.000 0.992 61 D CA 1.240 55.255 54.000 0.025 0.000 0.833 61 D CB -0.017 40.792 40.800 0.014 0.000 0.954 61 D HN 0.361 nan 8.370 nan 0.000 0.455 62 E N 0.164 120.380 120.200 0.027 0.000 2.077 62 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 62 E C 2.074 178.697 176.600 0.038 0.000 0.989 62 E CA 0.980 57.393 56.400 0.023 0.000 0.800 62 E CB -0.045 29.663 29.700 0.012 0.000 0.746 62 E HN 0.209 nan 8.360 nan 0.000 0.452 63 A N 1.185 124.036 122.820 0.051 0.000 1.902 63 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 63 A C 1.901 179.565 177.584 0.134 0.000 1.181 63 A CA 1.545 53.628 52.037 0.077 0.000 0.623 63 A CB -0.383 18.655 19.000 0.063 0.000 0.818 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 E N -0.691 119.589 120.200 0.132 0.000 2.150 64 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 64 E C 2.055 178.773 176.600 0.196 0.000 0.985 64 E CA 1.218 57.743 56.400 0.208 0.000 0.814 64 E CB -0.065 29.718 29.700 0.138 0.000 0.752 64 E HN 0.673 nan 8.360 nan 0.000 0.466 65 K N 0.931 121.399 120.400 0.115 0.000 2.057 65 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 65 K C 2.032 178.698 176.600 0.109 0.000 1.050 65 K CA 0.797 57.135 56.287 0.086 0.000 0.935 65 K CB 0.017 32.541 32.500 0.040 0.000 0.715 65 K HN 0.078 nan 8.250 nan 0.000 0.439 66 L N 0.281 121.560 121.223 0.094 0.000 2.083 66 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 66 L C 2.421 179.457 176.870 0.277 0.000 1.083 66 L CA 0.915 55.792 54.840 0.062 0.000 0.752 66 L CB -0.477 41.525 42.059 -0.096 0.000 0.899 66 L HN 0.234 nan 8.230 nan 0.000 0.433 67 F N 1.350 121.404 119.950 0.174 0.000 2.146 67 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 67 F C 2.453 178.448 175.800 0.325 0.000 1.096 67 F CA 1.336 59.509 58.000 0.287 0.000 1.275 67 F CB -0.553 38.605 39.000 0.262 0.000 1.008 67 F HN 0.104 nan 8.300 nan 0.000 0.480 68 N N 0.525 119.386 118.700 0.268 0.000 2.104 68 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 68 N C 1.842 177.442 175.510 0.149 0.000 1.024 68 N CA 1.664 54.821 53.050 0.178 0.000 0.853 68 N CB -0.474 38.066 38.487 0.088 0.000 1.008 68 N HN 0.533 nan 8.380 nan 0.000 0.424 69 Q N 0.286 120.172 119.800 0.143 0.000 2.119 69 Q HA -0.096 4.243 4.340 -0.001 0.000 0.201 69 Q C 1.119 177.194 176.000 0.126 0.000 0.972 69 Q CA 0.962 56.831 55.803 0.111 0.000 0.847 69 Q CB 0.043 28.837 28.738 0.094 0.000 0.903 69 Q HN 0.308 nan 8.270 nan 0.000 0.433 70 D N -0.141 120.382 120.400 0.205 0.000 2.117 70 D HA -0.105 4.534 4.640 -0.001 0.000 0.198 70 D C 1.956 178.385 176.300 0.215 0.000 0.982 70 D CA 0.818 54.945 54.000 0.212 0.000 0.828 70 D CB -0.017 40.992 40.800 0.347 0.000 0.967 70 D HN 0.035 nan 8.370 nan 0.000 0.464 71 V N 1.055 121.072 119.914 0.172 0.000 2.307 71 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 71 V C 2.141 178.230 176.094 -0.007 0.000 1.045 71 V CA 1.728 64.020 62.300 -0.013 0.000 1.024 71 V CB -0.414 31.091 31.823 -0.530 0.000 0.651 71 V HN 0.083 nan 8.190 nan 0.000 0.449 72 D N 0.425 120.843 120.400 0.031 0.000 2.104 72 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 72 D C 2.125 178.432 176.300 0.011 0.000 0.994 72 D CA 1.712 55.730 54.000 0.029 0.000 0.830 72 D CB -0.168 40.664 40.800 0.053 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.378 123.211 122.820 0.022 0.000 1.933 73 A HA 0.033 4.353 4.320 -0.001 0.000 0.218 73 A C 2.363 179.936 177.584 -0.019 0.000 1.175 73 A CA 2.262 54.299 52.037 0.000 0.000 0.628 73 A CB -0.972 18.030 19.000 0.003 0.000 0.814 73 A HN 0.318 nan 8.150 nan 0.000 0.444 74 A N -0.475 122.344 122.820 -0.002 0.000 1.858 74 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 74 A C 2.230 179.781 177.584 -0.056 0.000 1.190 74 A CA 1.841 53.875 52.037 -0.006 0.000 0.617 74 A CB -1.054 17.994 19.000 0.080 0.000 0.827 74 A HN 0.411 nan 8.150 nan 0.000 0.443 75 V N 0.448 120.322 119.914 -0.068 0.000 2.332 75 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 75 V C 2.673 178.662 176.094 -0.174 0.000 1.055 75 V CA 2.322 64.532 62.300 -0.149 0.000 1.038 75 V CB -0.895 30.866 31.823 -0.103 0.000 0.651 75 V HN 0.536 nan 8.190 nan 0.000 0.450 76 R N 0.228 120.668 120.500 -0.100 0.000 2.092 76 R HA -0.074 4.266 4.340 -0.001 0.000 0.231 76 R C 2.472 178.720 176.300 -0.087 0.000 1.119 76 R CA 1.409 57.458 56.100 -0.085 0.000 0.970 76 R CB -0.826 29.446 30.300 -0.047 0.000 0.864 76 R HN 0.580 nan 8.270 nan 0.000 0.440 77 G N 1.298 110.052 108.800 -0.078 0.000 2.443 77 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.219 77 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.219 77 G C 1.475 176.323 174.900 -0.087 0.000 1.131 77 G CA 0.281 45.340 45.100 -0.069 0.000 0.775 77 G HN 0.145 nan 8.290 nan 0.000 0.547 78 I N 0.311 120.801 120.570 -0.133 0.000 2.202 78 I HA -0.111 4.058 4.170 -0.001 0.000 0.242 78 I C 2.547 178.564 176.117 -0.168 0.000 1.091 78 I CA 0.787 61.985 61.300 -0.169 0.000 1.368 78 I CB -0.111 37.698 38.000 -0.319 0.000 1.058 78 I HN 0.126 nan 8.210 nan 0.000 0.410 79 L N -0.046 121.059 121.223 -0.197 0.000 2.275 79 L HA -0.114 4.225 4.340 -0.001 0.000 0.215 79 L C 2.379 179.208 176.870 -0.069 0.000 1.119 79 L CA 1.029 55.788 54.840 -0.136 0.000 0.790 79 L CB -0.472 41.505 42.059 -0.136 0.000 0.919 79 L HN 0.172 nan 8.230 nan 0.000 0.443 80 R N -0.577 119.886 120.500 -0.063 0.000 2.280 80 R HA 0.058 4.397 4.340 -0.001 0.000 0.195 80 R C 0.708 176.991 176.300 -0.029 0.000 0.935 80 R CA -0.129 55.949 56.100 -0.038 0.000 1.033 80 R CB -0.031 30.249 30.300 -0.034 0.000 0.964 80 R HN 0.218 nan 8.270 nan 0.000 0.489 81 N N 1.037 119.716 118.700 -0.034 0.000 2.422 81 N HA 0.069 4.809 4.740 -0.001 0.000 0.264 81 N C 0.504 176.009 175.510 -0.008 0.000 1.063 81 N CA 0.111 53.149 53.050 -0.020 0.000 0.959 81 N CB 1.683 40.156 38.487 -0.023 0.000 1.087 81 N HN 0.033 nan 8.380 nan 0.000 0.483 82 A N 4.475 127.293 122.820 -0.002 0.000 2.019 82 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 82 A C 1.908 179.499 177.584 0.011 0.000 1.164 82 A CA 1.418 53.458 52.037 0.005 0.000 0.644 82 A CB -0.028 18.975 19.000 0.004 0.000 0.805 82 A HN 0.762 nan 8.150 nan 0.000 0.449 83 K N -0.730 119.677 120.400 0.011 0.000 2.211 83 K HA 0.264 4.583 4.320 -0.001 0.000 0.201 83 K C 1.648 178.263 176.600 0.025 0.000 1.052 83 K CA 0.526 56.823 56.287 0.018 0.000 0.973 83 K CB -0.085 32.427 32.500 0.019 0.000 0.766 83 K HN 0.450 nan 8.250 nan 0.000 0.466 84 L N 0.577 121.813 121.223 0.021 0.000 2.127 84 L HA -0.007 4.333 4.340 -0.001 0.000 0.203 84 L C 2.406 179.316 176.870 0.068 0.000 1.080 84 L CA 0.881 55.742 54.840 0.035 0.000 0.768 84 L CB -0.330 41.733 42.059 0.008 0.000 0.924 84 L HN 0.087 nan 8.230 nan 0.000 0.444 85 K N 0.680 121.106 120.400 0.043 0.000 2.044 85 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 85 K C -0.544 176.127 176.600 0.120 0.000 1.049 85 K CA 1.812 58.141 56.287 0.071 0.000 0.927 85 K CB -0.772 31.745 32.500 0.028 0.000 0.713 85 K HN 0.175 nan 8.250 nan 0.000 0.443 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.380 178.732 177.300 0.087 0.000 1.149 86 P CA 0.915 64.058 63.100 0.072 0.000 0.817 86 P CB 0.051 31.777 31.700 0.043 0.000 0.785 87 V N -1.119 118.853 119.914 0.098 0.000 2.270 87 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 87 V C 2.403 178.584 176.094 0.145 0.000 1.043 87 V CA 1.693 64.055 62.300 0.103 0.000 1.014 87 V CB -1.510 30.366 31.823 0.088 0.000 0.645 87 V HN -0.003 nan 8.190 nan 0.000 0.447 88 Y N 1.501 121.831 120.300 0.050 0.000 2.114 88 Y HA -0.296 4.252 4.550 -0.002 0.000 0.282 88 Y C 2.413 178.344 175.900 0.052 0.000 1.165 88 Y CA 2.204 60.338 58.100 0.056 0.000 1.148 88 Y CB -0.353 38.130 38.460 0.038 0.000 0.972 88 Y HN 0.304 nan 8.280 nan 0.000 0.504 89 D N -0.762 119.753 120.400 0.192 0.000 2.182 89 D HA -0.171 4.469 4.640 -0.001 0.000 0.201 89 D C 2.382 178.698 176.300 0.026 0.000 0.986 89 D CA 1.626 55.685 54.000 0.099 0.000 0.847 89 D CB -0.438 40.431 40.800 0.115 0.000 0.942 89 D HN 0.509 nan 8.370 nan 0.000 0.467 90 S N -0.691 115.032 115.700 0.038 0.000 2.489 90 S HA 0.006 4.476 4.470 -0.001 0.000 0.228 90 S C 1.066 175.694 174.600 0.046 0.000 0.995 90 S CA -0.018 58.206 58.200 0.040 0.000 0.934 90 S CB -0.088 63.141 63.200 0.050 0.000 0.771 90 S HN 0.095 nan 8.310 nan 0.000 0.522 91 L N 2.598 123.821 121.223 -0.000 0.000 2.416 91 L HA 0.404 4.743 4.340 -0.001 0.000 0.262 91 L C 0.539 177.367 176.870 -0.071 0.000 1.093 91 L CA -1.014 53.832 54.840 0.010 0.000 0.801 91 L CB 0.528 42.569 42.059 -0.029 0.000 1.191 91 L HN 0.358 nan 8.230 nan 0.000 0.459 92 D N 0.611 120.972 120.400 -0.065 0.000 2.398 92 D HA 0.111 4.751 4.640 -0.001 0.000 0.247 92 D C 0.753 176.957 176.300 -0.159 0.000 1.227 92 D CA -0.129 53.812 54.000 -0.099 0.000 0.980 92 D CB 1.359 42.098 40.800 -0.102 0.000 1.106 92 D HN 0.561 nan 8.370 nan 0.000 0.493 93 A N 0.610 123.354 122.820 -0.127 0.000 1.883 93 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 93 A C 2.395 179.886 177.584 -0.157 0.000 1.186 93 A CA 1.936 53.909 52.037 -0.107 0.000 0.624 93 A CB -1.024 17.963 19.000 -0.023 0.000 0.822 93 A HN 0.442 nan 8.150 nan 0.000 0.444 94 V N -0.055 119.698 119.914 -0.267 0.000 2.358 94 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 94 V C 2.586 178.356 176.094 -0.541 0.000 1.047 94 V CA 2.208 64.172 62.300 -0.560 0.000 1.035 94 V CB -0.846 30.526 31.823 -0.752 0.000 0.658 94 V HN 0.530 nan 8.190 nan 0.000 0.452 95 R N -0.351 119.914 120.500 -0.392 0.000 2.148 95 R HA -0.035 4.305 4.340 -0.001 0.000 0.223 95 R C 2.497 178.685 176.300 -0.187 0.000 1.088 95 R CA 0.826 56.747 56.100 -0.298 0.000 0.985 95 R CB -0.288 29.932 30.300 -0.133 0.000 0.880 95 R HN 0.462 nan 8.270 nan 0.000 0.451 96 R N 0.609 120.985 120.500 -0.206 0.000 2.081 96 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 96 R C 2.336 178.602 176.300 -0.057 0.000 1.131 96 R CA 1.463 57.438 56.100 -0.210 0.000 0.960 96 R CB -0.337 29.704 30.300 -0.431 0.000 0.856 96 R HN 0.193 nan 8.270 nan 0.000 0.436 97 A N 1.022 123.776 122.820 -0.110 0.000 1.940 97 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 97 A C 2.323 179.821 177.584 -0.143 0.000 1.176 97 A CA 1.757 53.758 52.037 -0.060 0.000 0.631 97 A CB -0.619 18.420 19.000 0.065 0.000 0.814 97 A HN 0.420 nan 8.150 nan 0.000 0.446 98 A N -0.833 121.778 122.820 -0.348 0.000 1.969 98 A HA 0.020 4.340 4.320 -0.001 0.000 0.218 98 A C 2.075 179.495 177.584 -0.274 0.000 1.169 98 A CA 1.619 53.334 52.037 -0.537 0.000 0.635 98 A CB -0.484 17.713 19.000 -1.339 0.000 0.810 98 A HN 0.579 nan 8.150 nan 0.000 0.445 99 L N -0.097 121.122 121.223 -0.007 0.000 2.093 99 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 99 L C 2.152 179.093 176.870 0.119 0.000 1.085 99 L CA 1.491 56.471 54.840 0.233 0.000 0.755 99 L CB -0.410 41.849 42.059 0.332 0.000 0.904 99 L HN 0.431 nan 8.230 nan 0.000 0.435 100 I N -0.513 120.119 120.570 0.104 0.000 2.252 100 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 100 I C 2.354 178.511 176.117 0.066 0.000 1.102 100 I CA 1.198 62.544 61.300 0.077 0.000 1.385 100 I CB -0.567 37.468 38.000 0.059 0.000 1.064 100 I HN 0.408 nan 8.210 nan 0.000 0.414 101 N N 1.428 120.141 118.700 0.022 0.000 2.069 101 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 101 N C 1.960 177.537 175.510 0.111 0.000 1.031 101 N CA 1.826 54.906 53.050 0.049 0.000 0.852 101 N CB -0.106 38.399 38.487 0.030 0.000 1.018 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.074 119.541 119.600 0.026 0.000 2.117 102 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 102 M C 2.210 178.463 176.300 -0.079 0.000 1.065 102 M CA 1.031 56.261 55.300 -0.116 0.000 1.114 102 M CB -0.119 32.287 32.600 -0.322 0.000 1.361 102 M HN -0.047 nan 8.290 nan 0.000 0.408 103 V N -0.181 119.724 119.914 -0.015 0.000 2.358 103 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 103 V C 2.095 178.222 176.094 0.054 0.000 1.047 103 V CA 1.778 64.071 62.300 -0.011 0.000 1.035 103 V CB -0.757 31.063 31.823 -0.004 0.000 0.658 103 V HN 0.367 nan 8.190 nan 0.000 0.452 104 F N 0.738 120.672 119.950 -0.027 0.000 2.095 104 F HA -0.282 4.244 4.527 -0.002 0.000 0.298 104 F C 2.608 178.423 175.800 0.025 0.000 1.104 104 F CA 2.480 60.486 58.000 0.010 0.000 1.232 104 F CB -0.217 38.807 39.000 0.040 0.000 0.987 104 F HN 0.145 nan 8.300 nan 0.000 0.475 105 Q N 0.064 120.049 119.800 0.308 0.000 2.016 105 Q HA -0.211 4.128 4.340 -0.001 0.000 0.200 105 Q C 2.081 178.129 176.000 0.080 0.000 0.978 105 Q CA 2.201 58.141 55.803 0.228 0.000 0.833 105 Q CB -0.165 28.731 28.738 0.264 0.000 0.895 105 Q HN 0.636 nan 8.270 nan 0.000 0.427 106 M N -2.305 117.296 119.600 0.001 0.000 2.337 106 M HA 0.376 4.855 4.480 -0.001 0.000 0.256 106 M C 0.440 176.715 176.300 -0.041 0.000 1.075 106 M CA 0.684 55.968 55.300 -0.026 0.000 1.024 106 M CB 1.231 33.789 32.600 -0.071 0.000 1.429 106 M HN 0.130 nan 8.290 nan 0.000 0.497 107 G N 2.475 111.238 108.800 -0.061 0.000 2.705 107 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G C -0.020 174.846 174.900 -0.057 0.000 1.285 107 G CA 0.088 45.151 45.100 -0.063 0.000 0.800 107 G HN 0.658 nan 8.290 nan 0.000 0.611 108 E N -0.197 119.973 120.200 -0.051 0.000 2.118 108 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 108 E C 2.229 178.815 176.600 -0.025 0.000 0.992 108 E CA 2.128 58.503 56.400 -0.042 0.000 0.804 108 E CB -0.237 29.438 29.700 -0.041 0.000 0.741 108 E HN 0.595 nan 8.360 nan 0.000 0.458 109 T N 0.029 114.575 114.554 -0.014 0.000 2.777 109 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 109 T C 1.722 176.441 174.700 0.031 0.000 1.040 109 T CA 1.181 63.285 62.100 0.006 0.000 1.141 109 T CB -0.572 68.299 68.868 0.005 0.000 0.868 109 T HN 0.441 nan 8.240 nan 0.000 0.444 110 G N 1.219 110.035 108.800 0.026 0.000 2.446 110 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 110 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 110 G C 1.696 176.648 174.900 0.086 0.000 1.168 110 G CA 1.018 46.164 45.100 0.075 0.000 0.771 110 G HN 0.436 nan 8.290 nan 0.000 0.551 111 V N 1.643 121.520 119.914 -0.061 0.000 2.358 111 V HA -0.098 4.022 4.120 -0.001 0.000 0.246 111 V C 3.308 179.406 176.094 0.006 0.000 1.047 111 V CA 1.812 64.009 62.300 -0.171 0.000 1.035 111 V CB -0.904 30.773 31.823 -0.242 0.000 0.658 111 V HN 0.468 nan 8.190 nan 0.000 0.452 112 A N 0.670 123.509 122.820 0.032 0.000 2.076 112 A HA -0.095 4.225 4.320 -0.001 0.000 0.220 112 A C 2.240 179.883 177.584 0.098 0.000 1.160 112 A CA 1.705 53.772 52.037 0.051 0.000 0.653 112 A CB -0.886 18.130 19.000 0.026 0.000 0.801 112 A HN 0.571 nan 8.150 nan 0.000 0.455 113 G N -2.103 106.793 108.800 0.160 0.000 2.813 113 G HA2 0.164 4.124 3.960 -0.001 0.000 0.209 113 G HA3 0.164 4.124 3.960 -0.001 0.000 0.209 113 G C 0.272 175.278 174.900 0.176 0.000 1.150 113 G CA -0.091 45.100 45.100 0.151 0.000 0.785 113 G HN 0.348 nan 8.290 nan 0.000 0.535 114 F N 2.129 122.063 119.950 -0.028 0.000 2.733 114 F HA 0.259 4.784 4.527 -0.002 0.000 0.344 114 F C 1.954 177.736 175.800 -0.030 0.000 1.179 114 F CA -0.728 57.256 58.000 -0.027 0.000 1.316 114 F CB -0.557 38.415 39.000 -0.047 0.000 1.577 114 F HN -0.089 nan 8.300 nan 0.000 0.591 115 T N -0.103 114.505 114.554 0.090 0.000 2.624 115 T HA -0.273 4.076 4.350 -0.001 0.000 0.268 115 T C 2.111 176.830 174.700 0.031 0.000 1.041 115 T CA 1.954 64.082 62.100 0.047 0.000 1.159 115 T CB -0.075 68.801 68.868 0.012 0.000 0.863 115 T HN 0.377 nan 8.240 nan 0.000 0.434 116 N N 0.847 119.556 118.700 0.015 0.000 2.120 116 N HA -0.046 4.694 4.740 -0.001 0.000 0.188 116 N C 2.205 177.722 175.510 0.012 0.000 1.024 116 N CA 1.209 54.260 53.050 0.002 0.000 0.852 116 N CB -0.496 37.981 38.487 -0.017 0.000 1.003 116 N HN 0.295 nan 8.380 nan 0.000 0.424 117 S N 1.325 117.055 115.700 0.050 0.000 2.383 117 S HA 0.056 4.526 4.470 -0.001 0.000 0.227 117 S C 2.192 176.782 174.600 -0.018 0.000 1.026 117 S CA 0.481 58.704 58.200 0.039 0.000 0.981 117 S CB -0.162 63.115 63.200 0.128 0.000 0.818 117 S HN 0.235 nan 8.310 nan 0.000 0.472 118 L N 1.193 122.423 121.223 0.012 0.000 2.046 118 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 118 L C 2.756 179.611 176.870 -0.024 0.000 1.077 118 L CA 1.383 56.215 54.840 -0.013 0.000 0.747 118 L CB -0.503 41.567 42.059 0.018 0.000 0.896 118 L HN 0.267 nan 8.230 nan 0.000 0.432 119 R N 0.575 121.064 120.500 -0.019 0.000 2.081 119 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 119 R C 2.269 178.530 176.300 -0.064 0.000 1.131 119 R CA 1.497 57.577 56.100 -0.033 0.000 0.960 119 R CB -0.206 30.078 30.300 -0.027 0.000 0.856 119 R HN 0.334 nan 8.270 nan 0.000 0.436 120 A N 1.096 123.875 122.820 -0.068 0.000 1.930 120 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 120 A C 2.214 179.710 177.584 -0.147 0.000 1.175 120 A CA 0.887 52.861 52.037 -0.105 0.000 0.627 120 A CB -0.390 18.566 19.000 -0.075 0.000 0.815 120 A HN 0.335 nan 8.150 nan 0.000 0.443 121 L N -0.955 120.211 121.223 -0.094 0.000 2.046 121 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 121 L C 2.883 179.710 176.870 -0.071 0.000 1.077 121 L CA 1.862 56.680 54.840 -0.037 0.000 0.747 121 L CB -0.481 41.547 42.059 -0.052 0.000 0.896 121 L HN 0.586 nan 8.230 nan 0.000 0.432 122 Q N -0.002 119.763 119.800 -0.058 0.000 2.181 122 Q HA -0.246 4.093 4.340 -0.001 0.000 0.205 122 Q C 1.985 177.916 176.000 -0.115 0.000 0.980 122 Q CA 1.515 57.290 55.803 -0.046 0.000 0.862 122 Q CB 0.077 28.800 28.738 -0.025 0.000 0.905 122 Q HN 0.527 nan 8.270 nan 0.000 0.429 123 Q N -0.194 119.503 119.800 -0.172 0.000 2.444 123 Q HA 0.017 4.356 4.340 -0.001 0.000 0.206 123 Q C -0.384 175.396 176.000 -0.366 0.000 0.948 123 Q CA 0.334 56.012 55.803 -0.208 0.000 0.946 123 Q CB 0.449 29.084 28.738 -0.171 0.000 1.027 123 Q HN 0.247 nan 8.270 nan 0.000 0.513 124 K N 0.269 120.294 120.400 -0.625 0.000 3.192 124 K HA -0.179 4.140 4.320 -0.001 0.000 0.278 124 K C -0.684 175.133 176.600 -1.304 0.000 1.164 124 K CA 0.510 55.984 56.287 -1.354 0.000 0.816 124 K CB -1.394 30.588 32.500 -0.863 0.000 1.256 124 K HN 0.231 nan 8.250 nan 0.000 0.497 125 R N 0.399 120.437 120.500 -0.769 0.000 2.825 125 R HA 0.124 4.463 4.340 -0.001 0.000 0.261 125 R C 0.754 176.892 176.300 -0.270 0.000 1.341 125 R CA -0.376 55.453 56.100 -0.453 0.000 1.353 125 R CB -0.129 30.025 30.300 -0.242 0.000 1.191 125 R HN 0.259 nan 8.270 nan 0.000 0.590 126 W N 1.039 122.337 121.300 -0.003 0.000 2.333 126 W HA -0.183 4.477 4.660 0.000 0.000 0.316 126 W C 1.195 177.724 176.519 0.018 0.000 1.215 126 W CA 0.515 57.867 57.345 0.011 0.000 1.278 126 W CB -0.079 29.399 29.460 0.030 0.000 1.154 126 W HN 0.404 nan 8.180 nan 0.000 0.486 127 D N 0.318 120.841 120.400 0.204 0.000 2.117 127 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 127 D C 1.850 178.195 176.300 0.074 0.000 0.987 127 D CA 1.610 55.685 54.000 0.124 0.000 0.829 127 D CB -0.603 40.250 40.800 0.090 0.000 0.961 127 D HN 0.343 nan 8.370 nan 0.000 0.460 128 E N 0.840 121.061 120.200 0.035 0.000 2.077 128 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 128 E C 2.138 178.751 176.600 0.021 0.000 0.989 128 E CA 1.057 57.462 56.400 0.009 0.000 0.800 128 E CB -0.148 29.535 29.700 -0.027 0.000 0.746 128 E HN 0.219 nan 8.360 nan 0.000 0.452 129 A N 1.899 124.739 122.820 0.034 0.000 1.902 129 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 129 A C 2.480 180.109 177.584 0.076 0.000 1.181 129 A CA 1.775 53.833 52.037 0.035 0.000 0.623 129 A CB -0.732 18.284 19.000 0.026 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.443 130 A N -0.779 122.111 122.820 0.118 0.000 1.933 130 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 130 A C 2.250 179.882 177.584 0.080 0.000 1.175 130 A CA 1.828 53.949 52.037 0.140 0.000 0.628 130 A CB -0.849 18.242 19.000 0.153 0.000 0.814 130 A HN 0.381 nan 8.150 nan 0.000 0.444 131 V N 0.872 120.812 119.914 0.043 0.000 2.379 131 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 131 V C 2.485 178.572 176.094 -0.011 0.000 1.044 131 V CA 2.035 64.333 62.300 -0.004 0.000 1.036 131 V CB -0.801 31.020 31.823 -0.004 0.000 0.664 131 V HN 0.744 nan 8.190 nan 0.000 0.453 132 N N 0.158 118.871 118.700 0.021 0.000 2.166 132 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 132 N C 1.889 177.455 175.510 0.094 0.000 1.019 132 N CA 1.319 54.386 53.050 0.029 0.000 0.856 132 N CB -0.055 38.450 38.487 0.029 0.000 0.993 132 N HN 0.419 nan 8.380 nan 0.000 0.426 133 L N 0.830 122.159 121.223 0.177 0.000 2.131 133 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 133 L C 2.505 179.588 176.870 0.354 0.000 1.092 133 L CA 1.163 56.236 54.840 0.389 0.000 0.759 133 L CB -0.365 41.976 42.059 0.470 0.000 0.903 133 L HN 0.166 nan 8.230 nan 0.000 0.435 134 A N -0.382 122.459 122.820 0.034 0.000 2.121 134 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 134 A C 1.250 178.646 177.584 -0.312 0.000 1.154 134 A CA 0.805 52.588 52.037 -0.423 0.000 0.679 134 A CB -0.276 18.256 19.000 -0.780 0.000 0.795 134 A HN 0.294 nan 8.150 nan 0.000 0.458 135 K N 1.791 122.141 120.400 -0.083 0.000 2.307 135 K HA 0.266 4.585 4.320 -0.001 0.000 0.240 135 K C -0.649 175.968 176.600 0.028 0.000 1.214 135 K CA 0.260 56.524 56.287 -0.038 0.000 1.149 135 K CB -0.177 32.294 32.500 -0.048 0.000 1.668 135 K HN 0.470 nan 8.250 nan 0.000 0.314 136 S N -0.868 114.911 115.700 0.133 0.000 2.547 136 S HA 0.259 4.729 4.470 -0.001 0.000 0.270 136 S C 0.526 175.284 174.600 0.262 0.000 1.150 136 S CA -1.173 57.140 58.200 0.190 0.000 0.850 136 S CB 2.038 65.478 63.200 0.401 0.000 1.118 136 S HN 0.522 nan 8.310 nan 0.000 0.461 137 R N 0.050 120.683 120.500 0.222 0.000 2.096 137 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 137 R C 1.833 178.311 176.300 0.297 0.000 1.127 137 R CA 2.039 58.267 56.100 0.212 0.000 0.968 137 R CB -0.508 29.895 30.300 0.172 0.000 0.861 137 R HN 0.791 nan 8.270 nan 0.000 0.440 138 W N 0.852 122.284 121.300 0.221 0.000 2.302 138 W HA -0.337 4.323 4.660 0.000 0.000 0.320 138 W C 1.903 178.553 176.519 0.219 0.000 1.241 138 W CA 2.091 59.579 57.345 0.238 0.000 1.264 138 W CB -1.060 28.613 29.460 0.355 0.000 1.154 138 W HN 0.245 nan 8.180 nan 0.000 0.483 139 Y N 1.506 121.798 120.300 -0.013 0.000 2.242 139 Y HA -0.208 4.342 4.550 -0.001 0.000 0.291 139 Y C 2.087 177.895 175.900 -0.154 0.000 1.137 139 Y CA 2.659 60.585 58.100 -0.289 0.000 1.181 139 Y CB -0.861 37.533 38.460 -0.109 0.000 0.989 139 Y HN 0.030 nan 8.280 nan 0.000 0.527 140 N N -0.584 118.183 118.700 0.112 0.000 2.270 140 N HA -0.146 4.593 4.740 -0.001 0.000 0.181 140 N C 1.586 177.059 175.510 -0.061 0.000 1.016 140 N CA 1.190 54.254 53.050 0.023 0.000 0.870 140 N CB -0.050 38.503 38.487 0.109 0.000 0.979 140 N HN 0.350 nan 8.380 nan 0.000 0.431 141 Q N -0.440 119.343 119.800 -0.028 0.000 2.212 141 Q HA 0.065 4.405 4.340 -0.001 0.000 0.199 141 Q C 0.411 176.359 176.000 -0.087 0.000 0.950 141 Q CA 1.038 56.823 55.803 -0.030 0.000 0.863 141 Q CB 0.096 28.856 28.738 0.036 0.000 0.944 141 Q HN 0.433 nan 8.270 nan 0.000 0.465 142 T N -2.022 112.432 114.554 -0.166 0.000 3.418 142 T HA 0.286 4.635 4.350 -0.001 0.000 0.315 142 T C -2.345 172.128 174.700 -0.380 0.000 1.447 142 T CA -1.510 60.473 62.100 -0.194 0.000 1.641 142 T CB 1.383 70.201 68.868 -0.084 0.000 0.904 142 T HN -0.124 nan 8.240 nan 0.000 0.640 143 P HA -0.083 nan 4.420 nan 0.000 0.216 143 P C 1.246 178.261 177.300 -0.476 0.000 1.153 143 P CA 1.087 63.785 63.100 -0.669 0.000 0.848 143 P CB 0.211 31.539 31.700 -0.620 0.000 0.787 144 N N -0.178 118.348 118.700 -0.290 0.000 2.142 144 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 144 N C 2.021 177.419 175.510 -0.187 0.000 1.023 144 N CA 0.901 53.826 53.050 -0.208 0.000 0.852 144 N CB -0.694 37.706 38.487 -0.144 0.000 0.998 144 N HN 0.200 nan 8.380 nan 0.000 0.424 145 R N 0.916 121.319 120.500 -0.162 0.000 2.066 145 R HA 0.019 4.358 4.340 -0.001 0.000 0.232 145 R C 2.045 178.275 176.300 -0.117 0.000 1.131 145 R CA 1.308 57.360 56.100 -0.079 0.000 0.955 145 R CB -0.212 30.096 30.300 0.013 0.000 0.851 145 R HN 0.142 nan 8.270 nan 0.000 0.432 146 A N 1.526 124.114 122.820 -0.387 0.000 1.908 146 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 146 A C 1.978 179.412 177.584 -0.248 0.000 1.181 146 A CA 1.769 53.381 52.037 -0.708 0.000 0.627 146 A CB -0.396 17.733 19.000 -1.452 0.000 0.818 146 A HN 0.384 nan 8.150 nan 0.000 0.445 147 K N -0.671 119.620 120.400 -0.181 0.000 2.097 147 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 147 K C 2.274 178.862 176.600 -0.020 0.000 1.049 147 K CA 1.352 57.624 56.287 -0.026 0.000 0.933 147 K CB -0.201 32.269 32.500 -0.050 0.000 0.717 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.515 120.963 120.500 -0.087 0.000 2.081 148 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 148 R C 2.339 178.668 176.300 0.047 0.000 1.131 148 R CA 1.212 57.222 56.100 -0.151 0.000 0.960 148 R CB -0.421 29.632 30.300 -0.411 0.000 0.856 148 R HN 0.016 nan 8.270 nan 0.000 0.436 149 V N 1.356 121.375 119.914 0.174 0.000 2.427 149 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 149 V C 2.259 178.480 176.094 0.212 0.000 1.051 149 V CA 1.523 63.961 62.300 0.229 0.000 1.048 149 V CB -0.339 31.742 31.823 0.430 0.000 0.666 149 V HN 0.260 nan 8.190 nan 0.000 0.456 150 I N 0.037 120.805 120.570 0.329 0.000 2.226 150 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 150 I C 2.525 178.791 176.117 0.248 0.000 1.100 150 I CA 1.845 63.380 61.300 0.392 0.000 1.374 150 I CB -0.607 37.588 38.000 0.326 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.035 114.598 114.554 0.130 0.000 2.833 151 T HA -0.162 4.187 4.350 -0.001 0.000 0.269 151 T C 1.872 176.584 174.700 0.019 0.000 1.054 151 T CA 1.909 64.049 62.100 0.067 0.000 1.135 151 T CB -0.322 68.560 68.868 0.024 0.000 0.869 151 T HN 0.390 nan 8.240 nan 0.000 0.466 152 T N 1.636 116.184 114.554 -0.010 0.000 2.708 152 T HA -0.035 4.315 4.350 -0.001 0.000 0.266 152 T C 1.541 176.109 174.700 -0.220 0.000 1.037 152 T CA 1.020 63.022 62.100 -0.163 0.000 1.146 152 T CB -0.449 68.296 68.868 -0.206 0.000 0.865 152 T HN 0.268 nan 8.240 nan 0.000 0.435 153 F N 1.262 121.158 119.950 -0.088 0.000 2.186 153 F HA 0.114 4.641 4.527 -0.000 0.000 0.299 153 F C 2.565 178.237 175.800 -0.215 0.000 1.090 153 F CA 0.491 58.406 58.000 -0.142 0.000 1.307 153 F CB -0.437 38.587 39.000 0.040 0.000 1.019 153 F HN -0.022 nan 8.300 nan 0.000 0.489 154 R N -0.200 120.378 120.500 0.129 0.000 2.073 154 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 154 R C 2.242 178.481 176.300 -0.101 0.000 1.134 154 R CA 2.181 58.330 56.100 0.082 0.000 0.952 154 R CB -0.486 29.885 30.300 0.119 0.000 0.850 154 R HN 0.417 nan 8.270 nan 0.000 0.433 155 T N -4.459 110.010 114.554 -0.140 0.000 3.031 155 T HA 0.151 4.500 4.350 -0.001 0.000 0.254 155 T C 1.317 175.842 174.700 -0.293 0.000 1.060 155 T CA 0.651 62.648 62.100 -0.173 0.000 1.135 155 T CB 0.536 69.345 68.868 -0.099 0.000 0.896 155 T HN 0.393 nan 8.240 nan 0.000 0.472 156 G N 1.847 110.419 108.800 -0.380 0.000 2.160 156 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.251 156 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.251 156 G C 0.214 174.879 174.900 -0.393 0.000 1.008 156 G CA 0.744 45.578 45.100 -0.442 0.000 0.724 156 G HN 1.251 nan 8.290 nan 0.000 0.514 157 T N -4.648 109.705 114.554 -0.336 0.000 2.888 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 157 T C 0.408 174.932 174.700 -0.293 0.000 1.063 157 T CA -0.558 61.372 62.100 -0.283 0.000 1.010 157 T CB 1.391 70.205 68.868 -0.091 0.000 1.214 157 T HN 0.291 nan 8.240 nan 0.000 0.533 158 W N 0.287 121.590 121.300 0.005 0.000 3.400 158 W HA 0.238 4.898 4.660 -0.000 0.000 0.347 158 W C 0.847 177.426 176.519 0.100 0.000 1.218 158 W CA -0.570 56.815 57.345 0.066 0.000 1.837 158 W CB 0.069 29.547 29.460 0.031 0.000 1.067 158 W HN 0.747 nan 8.180 nan 0.000 0.701 159 D N 0.828 121.356 120.400 0.213 0.000 2.158 159 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 159 D C 2.253 178.620 176.300 0.112 0.000 0.995 159 D CA 1.748 55.833 54.000 0.141 0.000 0.846 159 D CB -0.558 40.282 40.800 0.066 0.000 0.941 159 D HN 0.167 nan 8.370 nan 0.000 0.456 160 A N -0.564 122.309 122.820 0.087 0.000 2.125 160 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 160 A C 1.321 178.794 177.584 -0.186 0.000 1.156 160 A CA 0.897 52.889 52.037 -0.075 0.000 0.671 160 A CB -0.626 18.270 19.000 -0.173 0.000 0.794 160 A HN 0.300 nan 8.150 nan 0.000 0.459 161 Y N -0.208 120.158 120.300 0.110 0.000 2.458 161 Y HA 0.219 4.769 4.550 -0.001 0.000 0.256 161 Y C 0.950 176.873 175.900 0.039 0.000 1.159 161 Y CA -0.006 58.142 58.100 0.081 0.000 1.261 161 Y CB 0.262 38.790 38.460 0.113 0.000 1.119 161 Y HN 0.172 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.485 120.400 0.142 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.336 56.287 0.081 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