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 176l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HTLKVDGNSN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.834 176.300 -0.776 0.000 1.140 1 M CA 0.000 54.866 55.300 -0.723 0.000 0.988 1 M CB 0.000 31.902 32.600 -1.164 0.000 1.302 2 N N 3.071 121.506 118.700 -0.441 0.000 2.776 2 N HA 0.513 5.254 4.740 0.002 0.000 0.319 2 N C 0.347 175.722 175.510 -0.226 0.000 1.316 2 N CA -0.667 52.269 53.050 -0.191 0.000 0.890 2 N CB 0.327 38.848 38.487 0.056 0.000 1.165 2 N HN 0.675 nan 8.380 nan 0.000 0.596 3 I N -0.841 119.672 120.570 -0.095 0.000 2.202 3 I HA 0.015 4.187 4.170 0.002 0.000 0.242 3 I C 1.430 177.404 176.117 -0.239 0.000 1.091 3 I CA 1.206 62.382 61.300 -0.207 0.000 1.368 3 I CB -0.563 37.241 38.000 -0.328 0.000 1.058 3 I HN 0.535 nan 8.210 nan 0.000 0.410 4 F N 1.339 121.230 119.950 -0.097 0.000 2.120 4 F HA -0.258 4.270 4.527 0.002 0.000 0.300 4 F C 2.411 178.283 175.800 0.121 0.000 1.095 4 F CA 2.091 60.118 58.000 0.045 0.000 1.249 4 F CB -1.033 37.989 39.000 0.036 0.000 0.995 4 F HN 0.189 nan 8.300 nan 0.000 0.480 5 E N -0.127 120.166 120.200 0.154 0.000 2.106 5 E HA -0.213 4.138 4.350 0.002 0.000 0.192 5 E C 2.169 178.748 176.600 -0.036 0.000 0.984 5 E CA 1.292 57.707 56.400 0.025 0.000 0.806 5 E CB -0.385 29.263 29.700 -0.086 0.000 0.750 5 E HN 0.460 nan 8.360 nan 0.000 0.458 6 M N 0.856 120.360 119.600 -0.161 0.000 2.065 6 M HA -0.190 4.291 4.480 0.002 0.000 0.259 6 M C 2.051 178.327 176.300 -0.040 0.000 1.071 6 M CA 1.682 56.844 55.300 -0.230 0.000 1.109 6 M CB -0.091 32.256 32.600 -0.422 0.000 1.313 6 M HN 0.153 nan 8.290 nan 0.000 0.408 7 L N -0.183 121.016 121.223 -0.040 0.000 2.191 7 L HA -0.174 4.168 4.340 0.002 0.000 0.212 7 L C 2.631 179.500 176.870 -0.002 0.000 1.103 7 L CA 1.029 55.846 54.840 -0.039 0.000 0.769 7 L CB -0.525 41.435 42.059 -0.165 0.000 0.908 7 L HN 0.357 nan 8.230 nan 0.000 0.438 8 R N -0.120 120.405 120.500 0.041 0.000 2.096 8 R HA -0.138 4.204 4.340 0.002 0.000 0.235 8 R C 2.211 178.507 176.300 -0.008 0.000 1.127 8 R CA 1.376 57.445 56.100 -0.052 0.000 0.968 8 R CB -0.224 30.070 30.300 -0.009 0.000 0.861 8 R HN 0.332 nan 8.270 nan 0.000 0.440 9 I N 0.260 120.868 120.570 0.063 0.000 2.500 9 I HA -0.195 3.976 4.170 0.002 0.000 0.252 9 I C 1.336 177.514 176.117 0.102 0.000 1.142 9 I CA 0.983 62.341 61.300 0.096 0.000 1.451 9 I CB -0.002 38.121 38.000 0.205 0.000 1.093 9 I HN 0.057 nan 8.210 nan 0.000 0.430 10 D N 0.307 120.787 120.400 0.134 0.000 2.249 10 D HA -0.078 4.564 4.640 0.002 0.000 0.205 10 D C 1.972 178.330 176.300 0.097 0.000 0.962 10 D CA 0.978 55.060 54.000 0.137 0.000 0.860 10 D CB 0.167 41.078 40.800 0.184 0.000 0.955 10 D HN 0.373 nan 8.370 nan 0.000 0.505 11 E N -0.077 120.158 120.200 0.059 0.000 2.330 11 E HA 0.268 4.619 4.350 0.002 0.000 0.200 11 E C 1.177 177.809 176.600 0.053 0.000 0.922 11 E CA 0.401 56.846 56.400 0.076 0.000 0.935 11 E CB 1.128 30.882 29.700 0.090 0.000 0.917 11 E HN 0.128 nan 8.360 nan 0.000 0.491 12 G N 2.063 110.861 108.800 -0.003 0.000 2.814 12 G HA2 -0.194 3.767 3.960 0.002 0.000 0.677 12 G HA3 -0.194 3.767 3.960 0.002 0.000 0.677 12 G C -0.977 173.905 174.900 -0.029 0.000 1.429 12 G CA -0.197 44.892 45.100 -0.019 0.000 0.868 12 G HN 0.128 nan 8.290 nan 0.000 0.553 13 L N 0.139 121.337 121.223 -0.042 0.000 2.346 13 L HA 0.979 5.320 4.340 0.002 0.000 0.276 13 L C 0.109 176.970 176.870 -0.016 0.000 1.006 13 L CA -1.134 53.687 54.840 -0.033 0.000 0.817 13 L CB 1.913 43.938 42.059 -0.055 0.000 1.272 13 L HN 0.838 nan 8.230 nan 0.000 0.421 14 R N 4.196 124.722 120.500 0.043 0.000 2.531 14 R HA 0.431 4.772 4.340 0.002 0.000 0.293 14 R C -0.493 175.868 176.300 0.103 0.000 1.124 14 R CA -0.361 55.769 56.100 0.051 0.000 0.945 14 R CB 1.131 31.415 30.300 -0.025 0.000 1.195 14 R HN 0.769 nan 8.270 nan 0.000 0.433 15 L N 2.685 123.942 121.223 0.056 0.000 2.718 15 L HA 0.258 4.599 4.340 0.002 0.000 0.242 15 L C 0.258 177.171 176.870 0.071 0.000 1.203 15 L CA 0.530 55.404 54.840 0.057 0.000 1.011 15 L CB -0.280 41.796 42.059 0.028 0.000 1.250 15 L HN 0.329 nan 8.230 nan 0.000 0.437 16 K N 0.589 121.057 120.400 0.112 0.000 2.561 16 K HA 0.276 4.598 4.320 0.002 0.000 0.254 16 K C -0.470 176.249 176.600 0.198 0.000 0.942 16 K CA -0.732 55.624 56.287 0.115 0.000 0.818 16 K CB 1.989 34.535 32.500 0.078 0.000 1.306 16 K HN -0.154 nan 8.250 nan 0.000 0.435 17 I N 5.604 126.263 120.570 0.149 0.000 2.996 17 I HA -0.161 4.010 4.170 0.002 0.000 0.310 17 I C -0.232 176.054 176.117 0.281 0.000 1.225 17 I CA 1.257 62.651 61.300 0.157 0.000 1.442 17 I CB -0.617 37.406 38.000 0.038 0.000 1.334 17 I HN 0.583 nan 8.210 nan 0.000 0.550 18 Y N 6.369 126.768 120.300 0.164 0.000 2.689 18 Y HA 0.615 5.166 4.550 0.002 0.000 0.333 18 Y C -1.354 174.668 175.900 0.203 0.000 1.190 18 Y CA -1.509 56.690 58.100 0.166 0.000 1.063 18 Y CB 1.097 39.611 38.460 0.090 0.000 1.294 18 Y HN 0.278 nan 8.280 nan 0.000 0.466 19 K N 1.837 122.357 120.400 0.201 0.000 2.164 19 K HA 0.288 4.609 4.320 0.002 0.000 0.258 19 K C -1.234 175.376 176.600 0.017 0.000 0.951 19 K CA -0.775 55.472 56.287 -0.066 0.000 0.844 19 K CB 1.866 34.264 32.500 -0.170 0.000 1.099 19 K HN 0.875 nan 8.250 nan 0.000 0.435 20 D N -0.103 120.202 120.400 -0.157 0.000 2.398 20 D HA -0.025 4.616 4.640 0.002 0.000 0.247 20 D C 1.041 177.284 176.300 -0.095 0.000 1.227 20 D CA -0.388 53.587 54.000 -0.042 0.000 0.980 20 D CB 0.300 41.054 40.800 -0.077 0.000 1.106 20 D HN 0.559 nan 8.370 nan 0.000 0.493 21 T N -2.623 111.901 114.554 -0.050 0.000 2.833 21 T HA -0.196 4.155 4.350 0.002 0.000 0.269 21 T C 1.467 176.060 174.700 -0.178 0.000 1.054 21 T CA 1.402 63.453 62.100 -0.081 0.000 1.135 21 T CB -0.453 68.393 68.868 -0.038 0.000 0.869 21 T HN 0.548 nan 8.240 nan 0.000 0.466 22 E N 0.842 120.872 120.200 -0.284 0.000 2.478 22 E HA 0.237 4.588 4.350 0.002 0.000 0.198 22 E C 1.703 177.772 176.600 -0.885 0.000 1.046 22 E CA 0.556 56.659 56.400 -0.494 0.000 0.870 22 E CB -0.543 28.841 29.700 -0.527 0.000 0.818 22 E HN 0.711 nan 8.360 nan 0.000 0.527 23 G N -0.532 107.867 108.800 -0.668 0.000 2.284 23 G HA2 -0.287 3.674 3.960 0.002 0.000 0.230 23 G HA3 -0.287 3.674 3.960 0.002 0.000 0.230 23 G C -0.174 174.401 174.900 -0.541 0.000 1.021 23 G CA 0.244 45.014 45.100 -0.550 0.000 0.619 23 G HN 0.213 nan 8.290 nan 0.000 0.510 24 Y N 0.460 120.657 120.300 -0.171 0.000 2.314 24 Y HA 0.639 5.191 4.550 0.002 0.000 0.334 24 Y C 0.775 176.528 175.900 -0.244 0.000 1.266 24 Y CA -1.768 56.208 58.100 -0.207 0.000 1.391 24 Y CB 0.012 38.411 38.460 -0.102 0.000 1.306 24 Y HN 0.145 nan 8.280 nan 0.000 0.558 25 Y N 0.388 120.710 120.300 0.036 0.000 2.377 25 Y HA 0.345 4.896 4.550 0.002 0.000 0.330 25 Y C 0.492 176.274 175.900 -0.197 0.000 1.108 25 Y CA -0.083 57.962 58.100 -0.090 0.000 1.308 25 Y CB 0.659 39.100 38.460 -0.032 0.000 1.216 25 Y HN 0.555 nan 8.280 nan 0.000 0.518 26 T N 4.917 119.294 114.554 -0.294 0.000 2.906 26 T HA 0.722 5.073 4.350 0.002 0.000 0.295 26 T C -1.257 173.261 174.700 -0.304 0.000 1.075 26 T CA -0.702 61.142 62.100 -0.428 0.000 1.005 26 T CB 1.816 70.236 68.868 -0.746 0.000 1.136 26 T HN 0.556 nan 8.240 nan 0.000 0.498 27 I N 0.090 120.676 120.570 0.026 0.000 2.984 27 I HA 0.554 4.726 4.170 0.002 0.000 0.303 27 I C 0.365 176.624 176.117 0.236 0.000 1.381 27 I CA 0.213 61.635 61.300 0.202 0.000 0.988 27 I CB 1.559 39.656 38.000 0.160 0.000 1.307 27 I HN 0.912 nan 8.210 nan 0.000 0.460 28 G N 5.384 114.307 108.800 0.205 0.000 2.527 28 G HA2 -0.249 3.712 3.960 0.002 0.000 0.268 28 G HA3 -0.249 3.712 3.960 0.002 0.000 0.268 28 G C -0.366 174.606 174.900 0.120 0.000 1.175 28 G CA 0.192 45.377 45.100 0.141 0.000 0.962 28 G HN 0.768 nan 8.290 nan 0.000 0.560 29 I N 2.199 122.809 120.570 0.066 0.000 2.395 29 I HA 0.508 4.679 4.170 0.002 0.000 0.282 29 I C 1.317 177.549 176.117 0.192 0.000 1.107 29 I CA 0.676 61.938 61.300 -0.063 0.000 1.210 29 I CB 0.453 38.074 38.000 -0.631 0.000 1.456 29 I HN 1.963 nan 8.210 nan 0.000 0.504 30 G N 3.051 112.013 108.800 0.270 0.000 2.153 30 G HA2 -0.348 3.614 3.960 0.002 0.000 0.252 30 G HA3 -0.348 3.614 3.960 0.002 0.000 0.252 30 G C 0.186 175.306 174.900 0.367 0.000 0.994 30 G CA 0.046 45.379 45.100 0.389 0.000 0.698 30 G HN 0.763 nan 8.290 nan 0.000 0.521 31 H N 1.932 121.134 119.070 0.220 0.000 3.008 31 H HA 0.518 5.075 4.556 0.002 0.000 0.268 31 H C 1.150 176.518 175.328 0.066 0.000 1.323 31 H CA 0.485 56.616 56.048 0.139 0.000 1.401 31 H CB -0.179 29.668 29.762 0.142 0.000 1.556 31 H HN 0.281 nan 8.280 nan 0.000 0.502 32 T N 3.252 117.574 114.554 -0.387 0.000 2.918 32 T HA 0.215 4.566 4.350 0.002 0.000 0.302 32 T C 0.457 174.942 174.700 -0.358 0.000 1.045 32 T CA -0.795 61.144 62.100 -0.267 0.000 1.114 32 T CB 1.014 69.826 68.868 -0.092 0.000 0.965 32 T HN 0.448 nan 8.240 nan 0.000 0.540 33 L N 3.371 124.529 121.223 -0.109 0.000 2.301 33 L HA 0.311 4.652 4.340 0.002 0.000 0.278 33 L C 0.860 177.734 176.870 0.007 0.000 1.022 33 L CA -1.092 53.730 54.840 -0.029 0.000 0.854 33 L CB 0.971 43.061 42.059 0.052 0.000 1.226 33 L HN 0.736 nan 8.230 nan 0.000 0.429 34 K N 3.323 123.692 120.400 -0.052 0.000 2.989 34 K HA 0.184 4.505 4.320 0.002 0.000 0.264 34 K C -0.460 176.127 176.600 -0.022 0.000 1.228 34 K CA 0.010 56.255 56.287 -0.069 0.000 1.186 34 K CB -0.772 31.668 32.500 -0.100 0.000 1.409 34 K HN 0.211 nan 8.250 nan 0.000 0.271 35 V N 1.369 121.303 119.914 0.034 0.000 2.769 35 V HA 0.082 4.203 4.120 0.002 0.000 0.312 35 V C 0.852 177.014 176.094 0.115 0.000 1.061 35 V CA -0.833 61.509 62.300 0.071 0.000 0.931 35 V CB 1.908 33.781 31.823 0.083 0.000 1.010 35 V HN 0.495 nan 8.190 nan 0.000 0.433 36 D N 3.185 123.638 120.400 0.089 0.000 2.087 36 D HA 0.073 4.714 4.640 0.002 0.000 0.210 36 D C 1.306 177.687 176.300 0.135 0.000 0.973 36 D CA 1.119 55.171 54.000 0.085 0.000 0.882 36 D CB -0.353 40.479 40.800 0.053 0.000 1.019 36 D HN 0.663 nan 8.370 nan 0.000 0.450 37 G N -0.497 108.387 108.800 0.139 0.000 3.022 37 G HA2 0.101 4.062 3.960 0.002 0.000 0.157 37 G HA3 0.101 4.062 3.960 0.002 0.000 0.157 37 G C 0.018 175.077 174.900 0.267 0.000 1.468 37 G CA -0.339 44.856 45.100 0.158 0.000 1.058 37 G HN 0.455 nan 8.290 nan 0.000 0.581 38 N N -0.264 118.538 118.700 0.170 0.000 2.028 38 N HA -0.155 4.587 4.740 0.002 0.000 0.277 38 N C 1.754 177.300 175.510 0.059 0.000 1.212 38 N CA 0.750 53.884 53.050 0.139 0.000 0.833 38 N CB 0.547 39.071 38.487 0.061 0.000 1.058 38 N HN 0.247 nan 8.380 nan 0.000 0.475 39 S N 2.834 118.526 115.700 -0.013 0.000 2.356 39 S HA -0.127 4.344 4.470 0.002 0.000 0.223 39 S C 1.600 176.050 174.600 -0.250 0.000 1.032 39 S CA 0.879 58.894 58.200 -0.310 0.000 1.005 39 S CB -0.283 62.854 63.200 -0.105 0.000 0.867 39 S HN 0.633 nan 8.310 nan 0.000 0.449 40 N N 1.740 120.377 118.700 -0.105 0.000 2.132 40 N HA -0.175 4.567 4.740 0.002 0.000 0.191 40 N C 1.886 177.351 175.510 -0.074 0.000 1.015 40 N CA 1.474 54.482 53.050 -0.070 0.000 0.864 40 N CB -0.345 38.125 38.487 -0.029 0.000 1.006 40 N HN 0.494 nan 8.380 nan 0.000 0.430 41 A N 0.978 123.756 122.820 -0.069 0.000 1.898 41 A HA 0.068 4.390 4.320 0.002 0.000 0.216 41 A C 2.405 179.940 177.584 -0.081 0.000 1.181 41 A CA 1.610 53.620 52.037 -0.045 0.000 0.620 41 A CB -0.599 18.401 19.000 -0.000 0.000 0.819 41 A HN 0.347 nan 8.150 nan 0.000 0.442 42 A N 0.231 122.937 122.820 -0.190 0.000 1.858 42 A HA -0.172 4.149 4.320 0.002 0.000 0.216 42 A C 2.081 179.569 177.584 -0.161 0.000 1.190 42 A CA 1.939 53.821 52.037 -0.259 0.000 0.617 42 A CB -0.547 17.997 19.000 -0.760 0.000 0.827 42 A HN 0.522 nan 8.150 nan 0.000 0.443 43 K N 0.633 120.933 120.400 -0.166 0.000 2.034 43 K HA -0.184 4.137 4.320 0.002 0.000 0.214 43 K C 2.272 178.841 176.600 -0.051 0.000 1.051 43 K CA 2.027 58.258 56.287 -0.094 0.000 0.931 43 K CB -0.390 32.061 32.500 -0.081 0.000 0.715 43 K HN 0.646 nan 8.250 nan 0.000 0.446 44 S N 0.747 116.420 115.700 -0.045 0.000 2.469 44 S HA -0.146 4.325 4.470 0.002 0.000 0.238 44 S C 1.929 176.521 174.600 -0.014 0.000 0.998 44 S CA 1.202 59.388 58.200 -0.023 0.000 0.957 44 S CB -0.073 63.116 63.200 -0.018 0.000 0.764 44 S HN 0.201 nan 8.310 nan 0.000 0.514 45 E N 1.563 121.752 120.200 -0.018 0.000 2.051 45 E HA 0.039 4.391 4.350 0.002 0.000 0.189 45 E C 1.821 178.432 176.600 0.018 0.000 0.979 45 E CA 0.643 57.045 56.400 0.003 0.000 0.803 45 E CB -0.683 29.022 29.700 0.008 0.000 0.761 45 E HN 0.416 nan 8.360 nan 0.000 0.451 46 L N 1.406 122.635 121.223 0.010 0.000 1.971 46 L HA -0.208 4.133 4.340 0.002 0.000 0.215 46 L C 1.443 178.319 176.870 0.010 0.000 1.072 46 L CA 2.377 57.231 54.840 0.023 0.000 0.758 46 L CB -1.045 41.018 42.059 0.007 0.000 0.889 46 L HN 0.072 nan 8.230 nan 0.000 0.433 47 D N -0.242 120.157 120.400 -0.001 0.000 2.133 47 D HA -0.240 4.401 4.640 0.002 0.000 0.195 47 D C 2.143 178.444 176.300 0.000 0.000 0.997 47 D CA 1.324 55.322 54.000 -0.003 0.000 0.840 47 D CB -0.311 40.485 40.800 -0.007 0.000 0.947 47 D HN 0.388 nan 8.370 nan 0.000 0.452 48 K N 0.759 121.161 120.400 0.003 0.000 2.044 48 K HA -0.145 4.177 4.320 0.002 0.000 0.210 48 K C 1.798 178.402 176.600 0.007 0.000 1.049 48 K CA 1.549 57.839 56.287 0.006 0.000 0.927 48 K CB -0.126 32.380 32.500 0.009 0.000 0.713 48 K HN 0.115 nan 8.250 nan 0.000 0.443 49 A N 0.505 123.331 122.820 0.010 0.000 2.072 49 A HA 0.042 4.364 4.320 0.002 0.000 0.216 49 A C 1.934 179.509 177.584 -0.015 0.000 1.156 49 A CA 0.390 52.428 52.037 0.000 0.000 0.701 49 A CB -0.011 18.992 19.000 0.004 0.000 0.816 49 A HN 0.234 nan 8.150 nan 0.000 0.458 50 I N -1.362 119.201 120.570 -0.011 0.000 2.731 50 I HA 0.109 4.280 4.170 0.002 0.000 0.260 50 I C 1.688 177.801 176.117 -0.006 0.000 1.138 50 I CA 1.652 62.945 61.300 -0.012 0.000 1.461 50 I CB -1.053 36.943 38.000 -0.007 0.000 1.128 50 I HN 0.493 nan 8.210 nan 0.000 0.438 51 G N 2.807 111.605 108.800 -0.004 0.000 2.167 51 G HA2 -0.203 3.759 3.960 0.002 0.000 0.194 51 G HA3 -0.203 3.759 3.960 0.002 0.000 0.194 51 G C 0.248 175.147 174.900 -0.002 0.000 1.027 51 G CA 0.234 45.333 45.100 -0.002 0.000 0.717 51 G HN 0.618 nan 8.290 nan 0.000 0.501 52 R N -1.887 118.612 120.500 -0.002 0.000 2.828 52 R HA 0.266 4.607 4.340 0.002 0.000 0.280 52 R C -1.190 175.108 176.300 -0.002 0.000 1.020 52 R CA -0.877 55.223 56.100 -0.001 0.000 0.855 52 R CB -0.033 30.267 30.300 -0.001 0.000 1.278 52 R HN 0.061 nan 8.270 nan 0.000 0.495 53 N N 1.075 119.774 118.700 -0.002 0.000 2.421 53 N HA 0.001 4.742 4.740 0.002 0.000 0.260 53 N C 0.458 175.966 175.510 -0.002 0.000 1.173 53 N CA 0.437 53.485 53.050 -0.003 0.000 0.960 53 N CB 1.212 39.697 38.487 -0.003 0.000 1.273 53 N HN 0.666 nan 8.380 nan 0.000 0.497 54 T N -0.766 113.787 114.554 -0.002 0.000 3.035 54 T HA -0.043 4.308 4.350 0.002 0.000 0.259 54 T C 1.020 175.720 174.700 0.001 0.000 1.078 54 T CA 0.156 62.257 62.100 0.001 0.000 1.132 54 T CB 0.078 68.947 68.868 0.002 0.000 0.900 54 T HN 0.453 nan 8.240 nan 0.000 0.480 55 N N 1.014 119.712 118.700 -0.005 0.000 2.741 55 N HA -0.162 4.579 4.740 0.002 0.000 0.250 55 N C 0.898 176.406 175.510 -0.004 0.000 1.115 55 N CA 1.436 54.483 53.050 -0.005 0.000 0.724 55 N CB -1.666 36.821 38.487 -0.000 0.000 1.090 55 N HN 1.147 nan 8.380 nan 0.000 0.558 56 G N -2.540 106.256 108.800 -0.007 0.000 2.143 56 G HA2 -0.257 3.704 3.960 0.002 0.000 0.248 56 G HA3 -0.257 3.704 3.960 0.002 0.000 0.248 56 G C -0.168 174.746 174.900 0.023 0.000 0.991 56 G CA 0.428 45.528 45.100 0.000 0.000 0.689 56 G HN 0.748 nan 8.290 nan 0.000 0.522 57 V N 1.844 121.769 119.914 0.019 0.000 2.525 57 V HA 0.714 4.835 4.120 0.002 0.000 0.299 57 V C 0.452 176.560 176.094 0.022 0.000 1.034 57 V CA -0.467 61.848 62.300 0.026 0.000 0.863 57 V CB 1.764 33.601 31.823 0.023 0.000 0.999 57 V HN 0.681 nan 8.190 nan 0.000 0.423 58 I N 1.921 122.509 120.570 0.029 0.000 2.910 58 I HA 0.874 5.045 4.170 0.002 0.000 0.310 58 I C 0.379 176.509 176.117 0.021 0.000 1.043 58 I CA -0.479 60.835 61.300 0.024 0.000 1.053 58 I CB 2.562 40.579 38.000 0.028 0.000 1.242 58 I HN 0.645 nan 8.210 nan 0.000 0.452 59 T N 0.607 115.170 114.554 0.015 0.000 2.847 59 T HA 0.375 4.727 4.350 0.002 0.000 0.279 59 T C 0.765 175.472 174.700 0.013 0.000 0.984 59 T CA -0.478 61.629 62.100 0.011 0.000 0.988 59 T CB 1.631 70.503 68.868 0.007 0.000 1.040 59 T HN 0.772 nan 8.240 nan 0.000 0.528 60 K N 0.215 120.620 120.400 0.008 0.000 2.032 60 K HA -0.109 4.213 4.320 0.002 0.000 0.209 60 K C 1.938 178.545 176.600 0.013 0.000 1.048 60 K CA 1.913 58.204 56.287 0.007 0.000 0.927 60 K CB -0.185 32.315 32.500 0.001 0.000 0.712 60 K HN 0.577 nan 8.250 nan 0.000 0.441 61 D N 0.263 120.670 120.400 0.011 0.000 2.178 61 D HA -0.118 4.523 4.640 0.002 0.000 0.202 61 D C 1.614 177.926 176.300 0.020 0.000 0.974 61 D CA 0.928 54.936 54.000 0.013 0.000 0.841 61 D CB 0.076 40.880 40.800 0.006 0.000 0.953 61 D HN 0.305 nan 8.370 nan 0.000 0.478 62 E N 0.539 120.750 120.200 0.017 0.000 2.106 62 E HA -0.089 4.262 4.350 0.002 0.000 0.192 62 E C 2.073 178.689 176.600 0.026 0.000 0.984 62 E CA 0.782 57.192 56.400 0.016 0.000 0.806 62 E CB 0.044 29.750 29.700 0.010 0.000 0.750 62 E HN 0.150 nan 8.360 nan 0.000 0.458 63 A N 0.914 123.755 122.820 0.034 0.000 1.972 63 A HA -0.215 4.107 4.320 0.002 0.000 0.219 63 A C 1.908 179.551 177.584 0.098 0.000 1.169 63 A CA 1.433 53.501 52.037 0.051 0.000 0.635 63 A CB -0.251 18.768 19.000 0.032 0.000 0.810 63 A HN 0.072 nan 8.150 nan 0.000 0.446 64 E N 0.215 120.470 120.200 0.092 0.000 2.107 64 E HA -0.097 4.255 4.350 0.002 0.000 0.191 64 E C 2.069 178.761 176.600 0.154 0.000 0.982 64 E CA 1.066 57.554 56.400 0.146 0.000 0.809 64 E CB 0.021 29.772 29.700 0.084 0.000 0.756 64 E HN 0.504 nan 8.360 nan 0.000 0.459 65 K N 0.379 120.832 120.400 0.088 0.000 2.026 65 K HA -0.120 4.202 4.320 0.002 0.000 0.208 65 K C 2.233 178.886 176.600 0.088 0.000 1.048 65 K CA 1.040 57.368 56.287 0.068 0.000 0.929 65 K CB -0.727 31.790 32.500 0.028 0.000 0.713 65 K HN 0.235 nan 8.250 nan 0.000 0.439 66 L N 0.135 121.397 121.223 0.066 0.000 2.042 66 L HA -0.167 4.174 4.340 0.002 0.000 0.210 66 L C 2.611 179.619 176.870 0.231 0.000 1.076 66 L CA 1.047 55.903 54.840 0.027 0.000 0.749 66 L CB -0.559 41.421 42.059 -0.133 0.000 0.893 66 L HN -0.028 nan 8.230 nan 0.000 0.432 67 F N 1.486 121.514 119.950 0.130 0.000 2.102 67 F HA -0.204 4.325 4.527 0.003 0.000 0.298 67 F C 2.198 178.170 175.800 0.287 0.000 1.105 67 F CA 1.622 59.770 58.000 0.247 0.000 1.239 67 F CB -0.615 38.522 39.000 0.229 0.000 0.991 67 F HN 0.068 nan 8.300 nan 0.000 0.474 68 N N 0.011 118.860 118.700 0.248 0.000 2.069 68 N HA -0.216 4.525 4.740 0.002 0.000 0.191 68 N C 1.903 177.479 175.510 0.110 0.000 1.031 68 N CA 1.820 54.962 53.050 0.153 0.000 0.852 68 N CB -0.298 38.255 38.487 0.111 0.000 1.018 68 N HN 0.414 nan 8.380 nan 0.000 0.423 69 Q N -0.086 119.779 119.800 0.108 0.000 2.084 69 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 69 Q C 1.090 177.145 176.000 0.091 0.000 0.978 69 Q CA 1.216 57.065 55.803 0.076 0.000 0.844 69 Q CB -0.034 28.737 28.738 0.055 0.000 0.898 69 Q HN 0.411 nan 8.270 nan 0.000 0.426 70 D N -0.300 120.199 120.400 0.165 0.000 2.123 70 D HA -0.143 4.499 4.640 0.002 0.000 0.196 70 D C 1.889 178.293 176.300 0.173 0.000 0.992 70 D CA 1.084 55.206 54.000 0.204 0.000 0.833 70 D CB -0.064 41.003 40.800 0.446 0.000 0.954 70 D HN 0.071 nan 8.370 nan 0.000 0.455 71 V N 0.562 120.542 119.914 0.111 0.000 2.379 71 V HA -0.181 3.940 4.120 0.002 0.000 0.245 71 V C 2.062 178.136 176.094 -0.033 0.000 1.044 71 V CA 1.578 63.861 62.300 -0.029 0.000 1.036 71 V CB -0.469 31.094 31.823 -0.434 0.000 0.664 71 V HN 0.074 nan 8.190 nan 0.000 0.453 72 D N 0.755 121.153 120.400 -0.004 0.000 2.104 72 D HA -0.173 4.469 4.640 0.002 0.000 0.194 72 D C 2.161 178.451 176.300 -0.016 0.000 0.994 72 D CA 1.697 55.695 54.000 -0.004 0.000 0.830 72 D CB -0.201 40.610 40.800 0.019 0.000 0.959 72 D HN 0.333 nan 8.370 nan 0.000 0.452 73 A N 0.502 123.319 122.820 -0.005 0.000 1.917 73 A HA -0.107 4.214 4.320 0.002 0.000 0.219 73 A C 2.384 179.945 177.584 -0.039 0.000 1.182 73 A CA 2.670 54.694 52.037 -0.022 0.000 0.633 73 A CB -1.186 17.802 19.000 -0.020 0.000 0.819 73 A HN 0.349 nan 8.150 nan 0.000 0.448 74 A N -0.937 121.867 122.820 -0.025 0.000 1.930 74 A HA 0.067 4.388 4.320 0.002 0.000 0.217 74 A C 2.214 179.760 177.584 -0.064 0.000 1.175 74 A CA 1.698 53.719 52.037 -0.026 0.000 0.627 74 A CB -0.720 18.316 19.000 0.059 0.000 0.815 74 A HN 0.394 nan 8.150 nan 0.000 0.443 75 V N 0.221 120.091 119.914 -0.072 0.000 2.379 75 V HA -0.210 3.911 4.120 0.002 0.000 0.245 75 V C 2.624 178.622 176.094 -0.160 0.000 1.044 75 V CA 2.074 64.296 62.300 -0.130 0.000 1.036 75 V CB -0.800 30.963 31.823 -0.099 0.000 0.664 75 V HN 0.760 nan 8.190 nan 0.000 0.453 76 R N 0.872 121.313 120.500 -0.098 0.000 2.127 76 R HA -0.131 4.210 4.340 0.002 0.000 0.238 76 R C 2.128 178.370 176.300 -0.097 0.000 1.134 76 R CA 1.973 58.020 56.100 -0.087 0.000 0.975 76 R CB -0.680 29.589 30.300 -0.051 0.000 0.865 76 R HN 0.482 nan 8.270 nan 0.000 0.447 77 G N 0.373 109.117 108.800 -0.093 0.000 2.464 77 G HA2 -0.076 3.885 3.960 0.002 0.000 0.217 77 G HA3 -0.076 3.885 3.960 0.002 0.000 0.217 77 G C 1.417 176.254 174.900 -0.106 0.000 1.138 77 G CA 0.320 45.370 45.100 -0.083 0.000 0.793 77 G HN 0.267 nan 8.290 nan 0.000 0.539 78 I N 0.376 120.851 120.570 -0.157 0.000 2.286 78 I HA -0.051 4.120 4.170 0.002 0.000 0.245 78 I C 2.379 178.370 176.117 -0.210 0.000 1.104 78 I CA 0.705 61.889 61.300 -0.194 0.000 1.397 78 I CB -0.026 37.781 38.000 -0.322 0.000 1.072 78 I HN 0.114 nan 8.210 nan 0.000 0.417 79 L N -0.191 120.883 121.223 -0.249 0.000 2.376 79 L HA -0.081 4.261 4.340 0.002 0.000 0.219 79 L C 2.486 179.302 176.870 -0.091 0.000 1.133 79 L CA 0.766 55.496 54.840 -0.184 0.000 0.816 79 L CB -0.482 41.475 42.059 -0.171 0.000 0.933 79 L HN 0.148 nan 8.230 nan 0.000 0.449 80 R N -0.244 120.206 120.500 -0.083 0.000 2.223 80 R HA 0.055 4.396 4.340 0.002 0.000 0.198 80 R C 0.767 177.043 176.300 -0.040 0.000 0.984 80 R CA -0.111 55.959 56.100 -0.051 0.000 1.018 80 R CB 0.206 30.478 30.300 -0.048 0.000 0.945 80 R HN 0.268 nan 8.270 nan 0.000 0.479 81 N N 0.504 119.174 118.700 -0.049 0.000 2.497 81 N HA 0.008 4.749 4.740 0.002 0.000 0.271 81 N C 0.213 175.712 175.510 -0.018 0.000 1.142 81 N CA 0.239 53.269 53.050 -0.033 0.000 0.965 81 N CB 1.736 40.202 38.487 -0.036 0.000 1.077 81 N HN 0.080 nan 8.380 nan 0.000 0.462 82 A N 3.989 126.803 122.820 -0.009 0.000 2.123 82 A HA 0.002 4.323 4.320 0.002 0.000 0.214 82 A C 1.779 179.366 177.584 0.005 0.000 1.152 82 A CA 0.995 53.032 52.037 -0.001 0.000 0.728 82 A CB 0.143 19.142 19.000 -0.001 0.000 0.814 82 A HN 0.741 nan 8.150 nan 0.000 0.464 83 K N -0.830 119.573 120.400 0.005 0.000 2.313 83 K HA 0.340 4.661 4.320 0.002 0.000 0.197 83 K C 1.552 178.162 176.600 0.015 0.000 1.061 83 K CA 0.223 56.517 56.287 0.010 0.000 0.980 83 K CB 0.043 32.550 32.500 0.011 0.000 0.888 83 K HN 0.368 nan 8.250 nan 0.000 0.502 84 L N 0.703 121.932 121.223 0.010 0.000 2.071 84 L HA -0.021 4.320 4.340 0.002 0.000 0.201 84 L C 2.325 179.225 176.870 0.050 0.000 1.076 84 L CA 0.942 55.792 54.840 0.018 0.000 0.755 84 L CB -0.433 41.619 42.059 -0.012 0.000 0.915 84 L HN 0.032 nan 8.230 nan 0.000 0.445 85 K N 1.025 121.442 120.400 0.028 0.000 2.097 85 K HA -0.206 4.115 4.320 0.002 0.000 0.214 85 K C -0.732 175.940 176.600 0.120 0.000 1.052 85 K CA 2.108 58.433 56.287 0.063 0.000 0.932 85 K CB -1.327 31.183 32.500 0.017 0.000 0.716 85 K HN 0.144 nan 8.250 nan 0.000 0.455 86 P HA -0.117 nan 4.420 nan 0.000 0.218 86 P C 1.341 178.686 177.300 0.075 0.000 1.149 86 P CA 0.970 64.110 63.100 0.066 0.000 0.817 86 P CB 0.033 31.756 31.700 0.037 0.000 0.785 87 V N -1.232 118.734 119.914 0.087 0.000 2.346 87 V HA -0.220 3.902 4.120 0.002 0.000 0.244 87 V C 2.454 178.630 176.094 0.137 0.000 1.037 87 V CA 1.394 63.748 62.300 0.090 0.000 1.029 87 V CB -1.362 30.504 31.823 0.071 0.000 0.663 87 V HN -0.023 nan 8.190 nan 0.000 0.454 88 Y N 1.716 122.038 120.300 0.037 0.000 2.114 88 Y HA -0.288 4.263 4.550 0.001 0.000 0.282 88 Y C 2.238 178.163 175.900 0.041 0.000 1.165 88 Y CA 2.191 60.316 58.100 0.041 0.000 1.148 88 Y CB -0.388 38.085 38.460 0.022 0.000 0.972 88 Y HN 0.315 nan 8.280 nan 0.000 0.504 89 D N -0.890 119.586 120.400 0.127 0.000 2.310 89 D HA -0.117 4.524 4.640 0.002 0.000 0.212 89 D C 2.268 178.559 176.300 -0.015 0.000 0.965 89 D CA 1.391 55.407 54.000 0.027 0.000 0.879 89 D CB -0.237 40.622 40.800 0.098 0.000 0.921 89 D HN 0.532 nan 8.370 nan 0.000 0.510 90 S N -0.889 114.819 115.700 0.014 0.000 2.503 90 S HA 0.098 4.569 4.470 0.002 0.000 0.217 90 S C 1.043 175.669 174.600 0.044 0.000 0.999 90 S CA -0.270 57.948 58.200 0.030 0.000 0.914 90 S CB 0.018 63.246 63.200 0.047 0.000 0.782 90 S HN 0.054 nan 8.310 nan 0.000 0.520 91 L N 2.954 124.190 121.223 0.022 0.000 2.468 91 L HA 0.386 4.727 4.340 0.002 0.000 0.254 91 L C 0.405 177.233 176.870 -0.071 0.000 1.171 91 L CA -0.976 53.885 54.840 0.035 0.000 0.809 91 L CB 0.237 42.322 42.059 0.044 0.000 1.155 91 L HN 0.306 nan 8.230 nan 0.000 0.473 92 D N 0.494 120.841 120.400 -0.089 0.000 2.383 92 D HA 0.137 4.778 4.640 0.002 0.000 0.248 92 D C 0.798 176.994 176.300 -0.173 0.000 1.170 92 D CA -0.159 53.763 54.000 -0.130 0.000 0.977 92 D CB 1.290 41.995 40.800 -0.158 0.000 1.120 92 D HN 0.584 nan 8.370 nan 0.000 0.481 93 A N 0.816 123.547 122.820 -0.148 0.000 1.917 93 A HA -0.168 4.154 4.320 0.002 0.000 0.219 93 A C 2.296 179.771 177.584 -0.182 0.000 1.182 93 A CA 1.768 53.729 52.037 -0.127 0.000 0.633 93 A CB -0.935 18.037 19.000 -0.045 0.000 0.819 93 A HN 0.446 nan 8.150 nan 0.000 0.448 94 V N -0.650 119.079 119.914 -0.309 0.000 2.307 94 V HA -0.225 3.896 4.120 0.002 0.000 0.245 94 V C 2.595 178.341 176.094 -0.580 0.000 1.045 94 V CA 2.255 64.180 62.300 -0.624 0.000 1.024 94 V CB -0.760 30.554 31.823 -0.849 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.472 119.776 120.500 -0.419 0.000 2.115 95 R HA -0.057 4.285 4.340 0.002 0.000 0.230 95 R C 2.545 178.728 176.300 -0.196 0.000 1.111 95 R CA 1.142 57.050 56.100 -0.320 0.000 0.976 95 R CB -0.224 29.968 30.300 -0.181 0.000 0.870 95 R HN 0.446 nan 8.270 nan 0.000 0.445 96 R N -0.352 120.047 120.500 -0.169 0.000 2.092 96 R HA -0.062 4.280 4.340 0.002 0.000 0.231 96 R C 2.239 178.510 176.300 -0.048 0.000 1.119 96 R CA 1.253 57.300 56.100 -0.089 0.000 0.970 96 R CB -0.279 29.879 30.300 -0.237 0.000 0.864 96 R HN 0.196 nan 8.270 nan 0.000 0.440 97 A N 1.360 124.100 122.820 -0.134 0.000 1.908 97 A HA -0.184 4.137 4.320 0.002 0.000 0.218 97 A C 2.379 179.853 177.584 -0.183 0.000 1.181 97 A CA 1.825 53.802 52.037 -0.099 0.000 0.627 97 A CB -0.683 18.295 19.000 -0.037 0.000 0.818 97 A HN 0.411 nan 8.150 nan 0.000 0.445 98 A N -0.474 122.110 122.820 -0.394 0.000 1.883 98 A HA -0.108 4.214 4.320 0.002 0.000 0.217 98 A C 2.181 179.583 177.584 -0.304 0.000 1.186 98 A CA 1.861 53.535 52.037 -0.604 0.000 0.624 98 A CB -0.722 17.296 19.000 -1.638 0.000 0.822 98 A HN 0.771 nan 8.150 nan 0.000 0.444 99 L N -0.053 121.115 121.223 -0.092 0.000 2.046 99 L HA -0.122 4.219 4.340 0.002 0.000 0.208 99 L C 2.248 179.158 176.870 0.067 0.000 1.077 99 L CA 1.790 56.733 54.840 0.171 0.000 0.747 99 L CB -0.365 41.876 42.059 0.304 0.000 0.896 99 L HN 0.461 nan 8.230 nan 0.000 0.432 100 I N -0.378 120.223 120.570 0.051 0.000 2.226 100 I HA -0.305 3.867 4.170 0.002 0.000 0.245 100 I C 2.398 178.553 176.117 0.063 0.000 1.100 100 I CA 1.379 62.704 61.300 0.043 0.000 1.374 100 I CB -0.784 37.226 38.000 0.017 0.000 1.057 100 I HN 0.441 nan 8.210 nan 0.000 0.413 101 N N 1.555 120.267 118.700 0.020 0.000 2.060 101 N HA -0.233 4.509 4.740 0.002 0.000 0.195 101 N C 1.914 177.504 175.510 0.134 0.000 1.028 101 N CA 1.994 55.075 53.050 0.052 0.000 0.861 101 N CB -0.106 38.386 38.487 0.008 0.000 1.029 101 N HN 0.328 nan 8.380 nan 0.000 0.428 102 M N -0.261 119.366 119.600 0.045 0.000 2.200 102 M HA -0.082 4.399 4.480 0.002 0.000 0.265 102 M C 2.240 178.506 176.300 -0.056 0.000 1.066 102 M CA 0.831 56.085 55.300 -0.077 0.000 1.127 102 M CB -0.135 32.284 32.600 -0.302 0.000 1.379 102 M HN -0.056 nan 8.290 nan 0.000 0.420 103 V N 0.070 119.979 119.914 -0.008 0.000 2.453 103 V HA -0.230 3.891 4.120 0.002 0.000 0.247 103 V C 2.138 178.256 176.094 0.040 0.000 1.048 103 V CA 1.569 63.862 62.300 -0.012 0.000 1.049 103 V CB -0.696 31.118 31.823 -0.015 0.000 0.672 103 V HN 0.339 nan 8.190 nan 0.000 0.457 104 F N 1.065 121.002 119.950 -0.021 0.000 2.051 104 F HA -0.259 4.270 4.527 0.002 0.000 0.296 104 F C 2.599 178.428 175.800 0.049 0.000 1.122 104 F CA 2.498 60.508 58.000 0.017 0.000 1.201 104 F CB -0.406 38.614 39.000 0.033 0.000 0.978 104 F HN 0.137 nan 8.300 nan 0.000 0.472 105 Q N 0.157 120.205 119.800 0.413 0.000 2.167 105 Q HA -0.176 4.166 4.340 0.002 0.000 0.202 105 Q C 1.641 177.717 176.000 0.126 0.000 0.970 105 Q CA 1.934 57.926 55.803 0.315 0.000 0.855 105 Q CB -0.105 28.860 28.738 0.378 0.000 0.911 105 Q HN 0.693 nan 8.270 nan 0.000 0.438 106 M N -3.147 116.483 119.600 0.050 0.000 2.340 106 M HA 0.451 4.932 4.480 0.002 0.000 0.345 106 M C 0.170 176.463 176.300 -0.012 0.000 1.008 106 M CA 0.241 55.558 55.300 0.028 0.000 0.987 106 M CB 1.706 34.332 32.600 0.044 0.000 1.598 106 M HN 0.037 nan 8.290 nan 0.000 0.569 107 G N 1.848 110.622 108.800 -0.043 0.000 2.777 107 G HA2 -0.183 3.778 3.960 0.002 0.000 0.686 107 G HA3 -0.183 3.778 3.960 0.002 0.000 0.686 107 G C -0.147 174.730 174.900 -0.038 0.000 1.177 107 G CA 0.052 45.122 45.100 -0.050 0.000 0.775 107 G HN 0.602 nan 8.290 nan 0.000 0.613 108 E N -0.053 120.122 120.200 -0.042 0.000 2.045 108 E HA -0.284 4.068 4.350 0.002 0.000 0.212 108 E C 2.820 179.410 176.600 -0.016 0.000 1.039 108 E CA 3.262 59.640 56.400 -0.036 0.000 0.860 108 E CB -0.194 29.482 29.700 -0.039 0.000 0.776 108 E HN 1.123 nan 8.360 nan 0.000 0.467 109 T N -1.729 112.821 114.554 -0.006 0.000 2.881 109 T HA -0.087 4.264 4.350 0.002 0.000 0.270 109 T C 1.841 176.569 174.700 0.047 0.000 1.068 109 T CA 1.583 63.691 62.100 0.014 0.000 1.131 109 T CB -0.669 68.202 68.868 0.005 0.000 0.871 109 T HN 0.301 nan 8.240 nan 0.000 0.479 110 G N 1.037 109.867 108.800 0.051 0.000 2.459 110 G HA2 -0.141 3.821 3.960 0.002 0.000 0.217 110 G HA3 -0.141 3.821 3.960 0.002 0.000 0.217 110 G C 1.683 176.737 174.900 0.258 0.000 1.183 110 G CA 1.182 46.354 45.100 0.119 0.000 0.776 110 G HN 0.520 nan 8.290 nan 0.000 0.552 111 V N 1.734 121.709 119.914 0.100 0.000 2.295 111 V HA -0.104 4.017 4.120 0.002 0.000 0.246 111 V C 3.333 179.507 176.094 0.132 0.000 1.049 111 V CA 1.863 64.120 62.300 -0.071 0.000 1.024 111 V CB -1.142 30.552 31.823 -0.215 0.000 0.648 111 V HN 0.463 nan 8.190 nan 0.000 0.447 112 A N 0.819 123.687 122.820 0.080 0.000 2.093 112 A HA -0.154 4.167 4.320 0.002 0.000 0.222 112 A C 2.252 179.913 177.584 0.127 0.000 1.162 112 A CA 1.924 54.006 52.037 0.075 0.000 0.655 112 A CB -1.039 17.983 19.000 0.036 0.000 0.805 112 A HN 0.596 nan 8.150 nan 0.000 0.461 113 G N -1.973 106.942 108.800 0.192 0.000 2.712 113 G HA2 0.160 4.121 3.960 0.002 0.000 0.212 113 G HA3 0.160 4.121 3.960 0.002 0.000 0.212 113 G C 0.309 175.266 174.900 0.096 0.000 1.142 113 G CA -0.135 45.030 45.100 0.109 0.000 0.789 113 G HN 0.363 nan 8.290 nan 0.000 0.535 114 F N 2.900 122.826 119.950 -0.040 0.000 2.651 114 F HA 0.188 4.717 4.527 0.002 0.000 0.369 114 F C 2.012 177.788 175.800 -0.041 0.000 1.187 114 F CA -0.444 57.532 58.000 -0.039 0.000 1.335 114 F CB -0.941 38.020 39.000 -0.064 0.000 1.707 114 F HN -0.066 nan 8.300 nan 0.000 0.637 115 T N -0.531 114.070 114.554 0.080 0.000 2.536 115 T HA -0.333 4.018 4.350 0.002 0.000 0.263 115 T C 1.858 176.576 174.700 0.030 0.000 1.115 115 T CA 2.236 64.360 62.100 0.041 0.000 1.180 115 T CB -0.249 68.625 68.868 0.010 0.000 0.864 115 T HN 0.336 nan 8.240 nan 0.000 0.419 116 N N 1.031 119.740 118.700 0.015 0.000 2.142 116 N HA -0.034 4.708 4.740 0.002 0.000 0.186 116 N C 2.251 177.766 175.510 0.007 0.000 1.023 116 N CA 1.298 54.349 53.050 0.002 0.000 0.852 116 N CB -0.427 38.055 38.487 -0.009 0.000 0.998 116 N HN 0.429 nan 8.380 nan 0.000 0.424 117 S N 0.918 116.648 115.700 0.050 0.000 2.374 117 S HA -0.131 4.340 4.470 0.002 0.000 0.227 117 S C 1.935 176.521 174.600 -0.023 0.000 1.037 117 S CA 1.029 59.259 58.200 0.050 0.000 1.024 117 S CB -0.687 62.613 63.200 0.166 0.000 0.861 117 S HN 0.244 nan 8.310 nan 0.000 0.456 118 L N 0.856 122.079 121.223 -0.001 0.000 2.141 118 L HA 0.055 4.397 4.340 0.002 0.000 0.209 118 L C 2.791 179.629 176.870 -0.053 0.000 1.094 118 L CA 1.076 55.888 54.840 -0.048 0.000 0.763 118 L CB -0.483 41.568 42.059 -0.013 0.000 0.908 118 L HN 0.183 nan 8.230 nan 0.000 0.437 119 R N 0.261 120.736 120.500 -0.042 0.000 2.081 119 R HA -0.124 4.217 4.340 0.002 0.000 0.235 119 R C 2.346 178.590 176.300 -0.094 0.000 1.131 119 R CA 1.540 57.607 56.100 -0.054 0.000 0.960 119 R CB -0.156 30.119 30.300 -0.043 0.000 0.856 119 R HN 0.284 nan 8.270 nan 0.000 0.436 120 M N 0.214 119.750 119.600 -0.107 0.000 2.117 120 M HA -0.184 4.297 4.480 0.002 0.000 0.262 120 M C 2.143 178.291 176.300 -0.255 0.000 1.065 120 M CA 1.628 56.831 55.300 -0.161 0.000 1.114 120 M CB -0.222 32.302 32.600 -0.127 0.000 1.361 120 M HN 0.137 nan 8.290 nan 0.000 0.408 121 L N -0.452 120.650 121.223 -0.201 0.000 2.017 121 L HA -0.239 4.103 4.340 0.002 0.000 0.208 121 L C 2.649 179.393 176.870 -0.210 0.000 1.073 121 L CA 1.456 56.179 54.840 -0.193 0.000 0.745 121 L CB -0.804 41.217 42.059 -0.064 0.000 0.894 121 L HN 0.359 nan 8.230 nan 0.000 0.432 122 Q N 0.168 119.896 119.800 -0.121 0.000 2.152 122 Q HA -0.277 4.064 4.340 0.002 0.000 0.206 122 Q C 2.003 177.916 176.000 -0.145 0.000 0.985 122 Q CA 1.682 57.435 55.803 -0.083 0.000 0.863 122 Q CB 0.026 28.734 28.738 -0.050 0.000 0.904 122 Q HN 0.480 nan 8.270 nan 0.000 0.422 123 Q N -0.517 119.156 119.800 -0.212 0.000 2.365 123 Q HA 0.030 4.372 4.340 0.002 0.000 0.203 123 Q C -0.479 175.290 176.000 -0.386 0.000 0.929 123 Q CA 0.121 55.784 55.803 -0.233 0.000 0.948 123 Q CB 0.618 29.241 28.738 -0.192 0.000 1.043 123 Q HN 0.152 nan 8.270 nan 0.000 0.505 124 K N -0.485 119.506 120.400 -0.681 0.000 3.281 124 K HA -0.206 4.115 4.320 0.002 0.000 0.295 124 K C -0.723 175.030 176.600 -1.413 0.000 1.233 124 K CA 0.752 56.276 56.287 -1.271 0.000 0.866 124 K CB -1.539 30.668 32.500 -0.488 0.000 1.265 124 K HN 0.335 nan 8.250 nan 0.000 0.482 125 R N 0.353 120.274 120.500 -0.964 0.000 3.956 125 R HA 0.113 4.454 4.340 0.002 0.000 0.237 125 R C 0.988 177.059 176.300 -0.382 0.000 1.552 125 R CA -0.310 55.459 56.100 -0.551 0.000 1.529 125 R CB -0.416 29.707 30.300 -0.294 0.000 1.376 125 R HN 0.247 nan 8.270 nan 0.000 0.733 126 W N 0.446 121.746 121.300 -0.000 0.000 2.317 126 W HA -0.214 4.447 4.660 0.001 0.000 0.318 126 W C 1.313 177.846 176.519 0.023 0.000 1.227 126 W CA 0.745 58.100 57.345 0.018 0.000 1.269 126 W CB -0.353 29.131 29.460 0.041 0.000 1.155 126 W HN 0.275 nan 8.180 nan 0.000 0.484 127 D N 0.406 120.917 120.400 0.185 0.000 2.084 127 D HA -0.177 4.465 4.640 0.002 0.000 0.194 127 D C 1.984 178.326 176.300 0.071 0.000 0.990 127 D CA 1.812 55.885 54.000 0.121 0.000 0.826 127 D CB -0.717 40.132 40.800 0.082 0.000 0.971 127 D HN 0.329 nan 8.370 nan 0.000 0.453 128 E N 1.025 121.237 120.200 0.021 0.000 2.065 128 E HA -0.249 4.103 4.350 0.002 0.000 0.201 128 E C 2.159 178.763 176.600 0.008 0.000 1.016 128 E CA 1.330 57.727 56.400 -0.005 0.000 0.818 128 E CB -0.271 29.404 29.700 -0.042 0.000 0.749 128 E HN 0.231 nan 8.360 nan 0.000 0.453 129 A N 2.089 124.913 122.820 0.006 0.000 1.859 129 A HA -0.204 4.118 4.320 0.002 0.000 0.217 129 A C 2.548 180.173 177.584 0.067 0.000 1.198 129 A CA 2.393 54.437 52.037 0.013 0.000 0.629 129 A CB -1.046 17.951 19.000 -0.003 0.000 0.830 129 A HN 0.330 nan 8.150 nan 0.000 0.446 130 A N -0.758 122.133 122.820 0.117 0.000 1.859 130 A HA -0.173 4.148 4.320 0.002 0.000 0.218 130 A C 2.266 179.898 177.584 0.081 0.000 1.209 130 A CA 2.358 54.483 52.037 0.147 0.000 0.639 130 A CB -1.422 17.671 19.000 0.155 0.000 0.835 130 A HN 0.638 nan 8.150 nan 0.000 0.450 131 V N 0.908 120.850 119.914 0.047 0.000 2.278 131 V HA -0.337 3.784 4.120 0.002 0.000 0.251 131 V C 2.475 178.560 176.094 -0.014 0.000 1.062 131 V CA 2.501 64.802 62.300 0.002 0.000 1.038 131 V CB -0.862 30.966 31.823 0.009 0.000 0.646 131 V HN 0.728 nan 8.190 nan 0.000 0.447 132 N N -0.573 118.137 118.700 0.018 0.000 2.171 132 N HA -0.087 4.654 4.740 0.002 0.000 0.184 132 N C 1.866 177.418 175.510 0.070 0.000 1.021 132 N CA 1.227 54.293 53.050 0.027 0.000 0.854 132 N CB -0.034 38.471 38.487 0.031 0.000 0.994 132 N HN 0.411 nan 8.380 nan 0.000 0.426 133 L N 0.936 122.238 121.223 0.132 0.000 2.131 133 L HA -0.094 4.247 4.340 0.002 0.000 0.210 133 L C 2.411 179.379 176.870 0.164 0.000 1.092 133 L CA 0.800 55.810 54.840 0.283 0.000 0.759 133 L CB -0.329 41.975 42.059 0.409 0.000 0.903 133 L HN 0.154 nan 8.230 nan 0.000 0.435 134 A N -0.391 122.361 122.820 -0.113 0.000 2.186 134 A HA -0.137 4.185 4.320 0.002 0.000 0.219 134 A C 1.696 179.002 177.584 -0.464 0.000 1.159 134 A CA 1.135 52.799 52.037 -0.623 0.000 0.680 134 A CB -0.279 18.309 19.000 -0.686 0.000 0.787 134 A HN 0.350 nan 8.150 nan 0.000 0.467 135 K N -0.159 120.163 120.400 -0.131 0.000 3.013 135 K HA 0.385 4.707 4.320 0.002 0.000 0.321 135 K C 0.462 177.104 176.600 0.069 0.000 1.004 135 K CA 0.391 56.654 56.287 -0.040 0.000 1.441 135 K CB -0.269 32.222 32.500 -0.014 0.000 1.653 135 K HN 0.746 nan 8.250 nan 0.000 0.661 136 S N -0.008 115.742 115.700 0.083 0.000 3.152 136 S HA -0.127 4.344 4.470 0.002 0.000 0.857 136 S C 0.584 175.320 174.600 0.227 0.000 1.044 136 S CA 0.438 58.731 58.200 0.155 0.000 1.231 136 S CB -0.519 62.842 63.200 0.268 0.000 0.871 136 S HN 0.635 nan 8.310 nan 0.000 0.252 137 R N 1.789 122.401 120.500 0.186 0.000 2.091 137 R HA -0.145 4.196 4.340 0.002 0.000 0.238 137 R C 2.020 178.490 176.300 0.283 0.000 1.136 137 R CA 2.073 58.288 56.100 0.191 0.000 0.959 137 R CB -0.508 29.882 30.300 0.150 0.000 0.856 137 R HN 0.820 nan 8.270 nan 0.000 0.437 138 W N 1.543 122.960 121.300 0.195 0.000 2.277 138 W HA -0.345 4.317 4.660 0.003 0.000 0.330 138 W C 2.149 178.808 176.519 0.233 0.000 1.263 138 W CA 1.645 59.137 57.345 0.245 0.000 1.211 138 W CB -1.293 28.396 29.460 0.381 0.000 1.167 138 W HN 0.130 nan 8.180 nan 0.000 0.459 139 Y N 1.689 121.972 120.300 -0.029 0.000 2.298 139 Y HA -0.282 4.270 4.550 0.002 0.000 0.287 139 Y C 1.837 177.640 175.900 -0.163 0.000 1.164 139 Y CA 2.698 60.608 58.100 -0.316 0.000 1.229 139 Y CB -0.937 37.453 38.460 -0.116 0.000 0.977 139 Y HN 0.160 nan 8.280 nan 0.000 0.538 140 N N -0.834 117.954 118.700 0.146 0.000 2.412 140 N HA -0.012 4.729 4.740 0.002 0.000 0.184 140 N C 1.377 176.881 175.510 -0.009 0.000 1.101 140 N CA 0.346 53.441 53.050 0.074 0.000 0.881 140 N CB 0.082 38.657 38.487 0.146 0.000 0.969 140 N HN 0.488 nan 8.380 nan 0.000 0.459 141 Q N -0.584 119.209 119.800 -0.012 0.000 2.250 141 Q HA 0.081 4.422 4.340 0.002 0.000 0.200 141 Q C -0.019 175.942 176.000 -0.065 0.000 0.941 141 Q CA 0.900 56.706 55.803 0.005 0.000 0.872 141 Q CB 0.640 29.438 28.738 0.099 0.000 0.965 141 Q HN 0.285 nan 8.270 nan 0.000 0.480 142 T N -2.612 111.834 114.554 -0.180 0.000 3.583 142 T HA 0.243 4.595 4.350 0.002 0.000 0.266 142 T C -2.550 171.906 174.700 -0.408 0.000 1.296 142 T CA -1.425 60.544 62.100 -0.219 0.000 1.668 142 T CB 0.926 69.701 68.868 -0.154 0.000 0.832 142 T HN -0.117 nan 8.240 nan 0.000 0.649 143 P HA -0.154 nan 4.420 nan 0.000 0.216 143 P C 1.394 178.398 177.300 -0.493 0.000 1.153 143 P CA 1.250 63.945 63.100 -0.675 0.000 0.858 143 P CB 0.158 31.584 31.700 -0.455 0.000 0.789 144 N N -0.152 118.373 118.700 -0.293 0.000 2.039 144 N HA -0.171 4.570 4.740 0.002 0.000 0.193 144 N C 1.979 177.374 175.510 -0.191 0.000 1.044 144 N CA 1.300 54.228 53.050 -0.203 0.000 0.847 144 N CB -0.882 37.525 38.487 -0.133 0.000 1.030 144 N HN 0.228 nan 8.380 nan 0.000 0.422 145 R N 1.092 121.493 120.500 -0.165 0.000 2.073 145 R HA -0.028 4.313 4.340 0.002 0.000 0.234 145 R C 2.096 178.327 176.300 -0.115 0.000 1.134 145 R CA 1.672 57.722 56.100 -0.083 0.000 0.952 145 R CB -0.415 29.894 30.300 0.015 0.000 0.850 145 R HN 0.152 nan 8.270 nan 0.000 0.433 146 A N 1.590 124.174 122.820 -0.394 0.000 1.948 146 A HA -0.248 4.073 4.320 0.002 0.000 0.220 146 A C 2.175 179.634 177.584 -0.209 0.000 1.177 146 A CA 1.899 53.511 52.037 -0.709 0.000 0.636 146 A CB -0.645 17.493 19.000 -1.437 0.000 0.815 146 A HN 0.550 nan 8.150 nan 0.000 0.449 147 K N -0.652 119.651 120.400 -0.162 0.000 2.057 147 K HA -0.189 4.132 4.320 0.002 0.000 0.207 147 K C 2.276 178.903 176.600 0.046 0.000 1.049 147 K CA 1.600 57.904 56.287 0.028 0.000 0.931 147 K CB -0.196 32.276 32.500 -0.048 0.000 0.714 147 K HN 0.383 nan 8.250 nan 0.000 0.440 148 R N 0.094 120.585 120.500 -0.015 0.000 2.080 148 R HA -0.109 4.232 4.340 0.002 0.000 0.236 148 R C 2.238 178.647 176.300 0.181 0.000 1.137 148 R CA 1.781 57.868 56.100 -0.021 0.000 0.943 148 R CB -0.294 29.892 30.300 -0.191 0.000 0.846 148 R HN 0.065 nan 8.270 nan 0.000 0.431 149 V N 0.816 120.882 119.914 0.253 0.000 2.358 149 V HA -0.230 3.892 4.120 0.002 0.000 0.246 149 V C 2.100 178.360 176.094 0.276 0.000 1.047 149 V CA 1.345 63.811 62.300 0.277 0.000 1.035 149 V CB -0.414 31.674 31.823 0.442 0.000 0.658 149 V HN 0.277 nan 8.190 nan 0.000 0.452 150 I N 0.497 121.299 120.570 0.387 0.000 2.335 150 I HA -0.201 3.970 4.170 0.002 0.000 0.251 150 I C 2.474 178.764 176.117 0.288 0.000 1.129 150 I CA 1.708 63.269 61.300 0.435 0.000 1.402 150 I CB -1.751 36.453 38.000 0.340 0.000 1.069 150 I HN 0.317 nan 8.210 nan 0.000 0.424 151 T N 0.210 114.876 114.554 0.187 0.000 2.777 151 T HA -0.111 4.241 4.350 0.002 0.000 0.266 151 T C 1.865 176.605 174.700 0.067 0.000 1.040 151 T CA 1.870 64.041 62.100 0.119 0.000 1.141 151 T CB -0.296 68.620 68.868 0.079 0.000 0.868 151 T HN 0.364 nan 8.240 nan 0.000 0.444 152 T N 1.660 116.237 114.554 0.039 0.000 2.821 152 T HA 0.006 4.358 4.350 0.002 0.000 0.267 152 T C 1.564 176.162 174.700 -0.171 0.000 1.046 152 T CA 0.820 62.852 62.100 -0.113 0.000 1.139 152 T CB -0.464 68.310 68.868 -0.156 0.000 0.871 152 T HN 0.234 nan 8.240 nan 0.000 0.454 153 F N 1.463 121.391 119.950 -0.036 0.000 2.171 153 F HA 0.057 4.585 4.527 0.002 0.000 0.300 153 F C 2.581 178.305 175.800 -0.125 0.000 1.090 153 F CA 0.721 58.682 58.000 -0.064 0.000 1.293 153 F CB -0.371 38.691 39.000 0.104 0.000 1.013 153 F HN -0.008 nan 8.300 nan 0.000 0.486 154 R N 0.041 120.653 120.500 0.188 0.000 2.066 154 R HA -0.136 4.205 4.340 0.002 0.000 0.232 154 R C 2.151 178.420 176.300 -0.050 0.000 1.131 154 R CA 2.106 58.287 56.100 0.135 0.000 0.955 154 R CB -0.442 29.953 30.300 0.158 0.000 0.851 154 R HN 0.385 nan 8.270 nan 0.000 0.432 155 T N -3.678 110.820 114.554 -0.093 0.000 3.009 155 T HA 0.175 4.527 4.350 0.002 0.000 0.258 155 T C 1.498 176.045 174.700 -0.256 0.000 1.063 155 T CA 0.613 62.632 62.100 -0.134 0.000 1.139 155 T CB 0.116 68.938 68.868 -0.077 0.000 0.890 155 T HN 0.436 nan 8.240 nan 0.000 0.471 156 G N 1.809 110.399 108.800 -0.350 0.000 2.148 156 G HA2 -0.226 3.736 3.960 0.002 0.000 0.254 156 G HA3 -0.226 3.736 3.960 0.002 0.000 0.254 156 G C 0.256 174.934 174.900 -0.370 0.000 0.981 156 G CA 0.648 45.490 45.100 -0.430 0.000 0.670 156 G HN 1.161 nan 8.290 nan 0.000 0.528 157 T N -4.361 110.014 114.554 -0.298 0.000 2.926 157 T HA 0.570 4.921 4.350 0.002 0.000 0.289 157 T C 0.404 174.964 174.700 -0.234 0.000 1.054 157 T CA -0.523 61.432 62.100 -0.242 0.000 1.015 157 T CB 1.441 70.261 68.868 -0.079 0.000 1.167 157 T HN 0.259 nan 8.240 nan 0.000 0.526 158 W N 0.223 121.523 121.300 0.000 0.000 3.400 158 W HA 0.225 4.886 4.660 0.002 0.000 0.347 158 W C 0.957 177.540 176.519 0.107 0.000 1.218 158 W CA -0.557 56.820 57.345 0.054 0.000 1.837 158 W CB -0.044 29.430 29.460 0.023 0.000 1.067 158 W HN 0.756 nan 8.180 nan 0.000 0.701 159 D N 0.909 121.446 120.400 0.228 0.000 2.133 159 D HA -0.245 4.396 4.640 0.002 0.000 0.192 159 D C 2.270 178.646 176.300 0.127 0.000 1.001 159 D CA 2.005 56.093 54.000 0.146 0.000 0.844 159 D CB -0.563 40.280 40.800 0.072 0.000 0.944 159 D HN 0.162 nan 8.370 nan 0.000 0.447 160 A N -0.676 122.223 122.820 0.132 0.000 2.019 160 A HA -0.176 4.145 4.320 0.002 0.000 0.219 160 A C 1.657 179.143 177.584 -0.162 0.000 1.164 160 A CA 1.098 53.117 52.037 -0.029 0.000 0.644 160 A CB -0.649 18.301 19.000 -0.084 0.000 0.805 160 A HN 0.313 nan 8.150 nan 0.000 0.449 161 Y N -0.860 119.517 120.300 0.128 0.000 2.497 161 Y HA 0.226 4.777 4.550 0.003 0.000 0.265 161 Y C 1.045 176.980 175.900 0.058 0.000 1.111 161 Y CA 0.021 58.183 58.100 0.104 0.000 1.288 161 Y CB 0.272 38.831 38.460 0.166 0.000 1.082 161 Y HN 0.025 nan 8.280 nan 0.000 0.536 162 K N 1.976 122.498 120.400 0.202 0.000 2.412 162 K HA -0.038 4.284 4.320 0.002 0.000 0.281 162 K C 0.614 177.247 176.600 0.055 0.000 1.027 162 K CA 1.146 57.501 56.287 0.113 0.000 0.989 162 K CB -0.053 32.513 32.500 0.110 0.000 0.935 162 K HN 0.706 nan 8.250 nan 0.000 0.475 163 N N 1.737 120.457 118.700 0.033 0.000 2.940 163 N HA -0.250 4.491 4.740 0.002 0.000 0.185 163 N C -0.553 174.960 175.510 0.006 0.000 1.118 163 N CA 0.594 53.651 53.050 0.012 0.000 1.014 163 N CB -0.789 37.701 38.487 0.006 0.000 0.973 163 N HN 0.431 nan 8.380 nan 0.000 0.561 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.341 4.340 0.002 0.000 0.249 164 L CA 0.000 54.847 54.840 0.012 0.000 0.813 164 L CB 0.000 42.060 42.059 0.002 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502