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 1kni_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QcPNRAKRVI 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 0.000 175.741 176.300 -0.931 0.000 1.140 1 M CA 0.000 54.742 55.300 -0.929 0.000 0.988 1 M CB 0.000 31.639 32.600 -1.602 0.000 1.302 2 N N 2.450 120.751 118.700 -0.666 0.000 2.972 2 N HA 0.530 5.270 4.740 -0.001 0.000 0.262 2 N C -0.055 175.337 175.510 -0.196 0.000 1.478 2 N CA -0.852 52.025 53.050 -0.289 0.000 0.841 2 N CB 0.399 38.845 38.487 -0.068 0.000 1.512 2 N HN 0.570 nan 8.380 nan 0.000 0.548 3 I N -0.262 120.292 120.570 -0.026 0.000 2.208 3 I HA -0.054 4.115 4.170 -0.001 0.000 0.245 3 I C 1.212 177.209 176.117 -0.200 0.000 1.097 3 I CA 1.404 62.635 61.300 -0.115 0.000 1.363 3 I CB -0.649 37.239 38.000 -0.186 0.000 1.051 3 I HN 0.622 nan 8.210 nan 0.000 0.413 4 F N 0.986 120.866 119.950 -0.116 0.000 2.134 4 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 4 F C 2.513 178.361 175.800 0.080 0.000 1.097 4 F CA 1.877 59.849 58.000 -0.046 0.000 1.264 4 F CB -0.728 38.200 39.000 -0.119 0.000 1.001 4 F HN 0.149 nan 8.300 nan 0.000 0.479 5 E N -0.243 120.025 120.200 0.112 0.000 2.106 5 E HA -0.248 4.102 4.350 -0.001 0.000 0.192 5 E C 2.217 178.773 176.600 -0.073 0.000 0.984 5 E CA 1.215 57.615 56.400 0.000 0.000 0.806 5 E CB -0.268 29.363 29.700 -0.114 0.000 0.750 5 E HN 0.424 nan 8.360 nan 0.000 0.458 6 M N 0.676 120.155 119.600 -0.202 0.000 2.067 6 M HA -0.188 4.292 4.480 -0.001 0.000 0.260 6 M C 2.134 178.360 176.300 -0.124 0.000 1.069 6 M CA 1.510 56.601 55.300 -0.350 0.000 1.117 6 M CB 0.000 32.364 32.600 -0.394 0.000 1.334 6 M HN 0.133 nan 8.290 nan 0.000 0.407 7 L N -0.268 120.913 121.223 -0.070 0.000 2.046 7 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 7 L C 2.655 179.489 176.870 -0.061 0.000 1.077 7 L CA 1.338 56.137 54.840 -0.068 0.000 0.747 7 L CB -0.592 41.366 42.059 -0.167 0.000 0.896 7 L HN 0.343 nan 8.230 nan 0.000 0.432 8 R N 0.711 121.203 120.500 -0.014 0.000 2.120 8 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 8 R C 2.012 178.299 176.300 -0.021 0.000 1.123 8 R CA 1.574 57.622 56.100 -0.087 0.000 0.975 8 R CB -0.435 29.866 30.300 0.001 0.000 0.866 8 R HN 0.302 nan 8.270 nan 0.000 0.446 9 I N 0.306 120.902 120.570 0.042 0.000 2.286 9 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 9 I C 1.445 177.629 176.117 0.112 0.000 1.104 9 I CA 1.333 62.692 61.300 0.099 0.000 1.397 9 I CB -0.278 37.847 38.000 0.208 0.000 1.072 9 I HN 0.186 nan 8.210 nan 0.000 0.417 10 D N 0.452 120.941 120.400 0.149 0.000 2.178 10 D HA -0.127 4.513 4.640 -0.001 0.000 0.202 10 D C 2.052 178.407 176.300 0.092 0.000 0.974 10 D CA 1.113 55.200 54.000 0.145 0.000 0.841 10 D CB 0.032 40.949 40.800 0.195 0.000 0.953 10 D HN 0.344 nan 8.370 nan 0.000 0.478 11 E N -0.284 119.948 120.200 0.054 0.000 2.372 11 E HA 0.245 4.594 4.350 -0.001 0.000 0.201 11 E C 1.344 177.961 176.600 0.029 0.000 0.938 11 E CA 0.492 56.938 56.400 0.077 0.000 0.944 11 E CB 0.913 30.663 29.700 0.084 0.000 0.937 11 E HN 0.172 nan 8.360 nan 0.000 0.495 12 G N 1.746 110.531 108.800 -0.026 0.000 2.782 12 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.228 12 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.228 12 G C -0.926 173.926 174.900 -0.079 0.000 1.372 12 G CA -0.146 44.919 45.100 -0.058 0.000 0.862 12 G HN 0.168 nan 8.290 nan 0.000 0.547 13 L N 0.520 121.694 121.223 -0.081 0.000 2.342 13 L HA 0.835 5.174 4.340 -0.001 0.000 0.276 13 L C 0.109 176.941 176.870 -0.064 0.000 0.997 13 L CA -0.715 54.088 54.840 -0.062 0.000 0.838 13 L CB 1.235 43.264 42.059 -0.049 0.000 1.224 13 L HN 0.699 nan 8.230 nan 0.000 0.416 14 R N 5.872 126.354 120.500 -0.030 0.000 2.513 14 R HA 0.445 4.785 4.340 -0.001 0.000 0.301 14 R C -0.185 176.152 176.300 0.060 0.000 0.968 14 R CA -0.655 55.419 56.100 -0.043 0.000 0.872 14 R CB 1.943 32.117 30.300 -0.210 0.000 1.177 14 R HN 0.737 nan 8.270 nan 0.000 0.444 15 L N 1.544 122.794 121.223 0.044 0.000 2.628 15 L HA 0.250 4.590 4.340 -0.001 0.000 0.229 15 L C 0.188 177.105 176.870 0.079 0.000 1.137 15 L CA 0.598 55.474 54.840 0.060 0.000 0.909 15 L CB -0.078 42.001 42.059 0.033 0.000 1.137 15 L HN 0.325 nan 8.230 nan 0.000 0.470 16 K N 0.371 120.838 120.400 0.112 0.000 2.426 16 K HA 0.505 4.825 4.320 -0.001 0.000 0.251 16 K C -0.398 176.327 176.600 0.208 0.000 0.941 16 K CA -0.835 55.525 56.287 0.122 0.000 0.808 16 K CB 2.969 35.524 32.500 0.092 0.000 1.265 16 K HN -0.101 nan 8.250 nan 0.000 0.432 17 I N 3.696 124.360 120.570 0.158 0.000 2.775 17 I HA -0.073 4.096 4.170 -0.001 0.000 0.290 17 I C -0.087 176.207 176.117 0.296 0.000 1.203 17 I CA 0.554 61.958 61.300 0.174 0.000 1.433 17 I CB -0.251 37.781 38.000 0.053 0.000 1.354 17 I HN 0.593 nan 8.210 nan 0.000 0.579 18 Y N 4.097 124.503 120.300 0.177 0.000 2.818 18 Y HA 0.699 5.249 4.550 -0.001 0.000 0.322 18 Y C -1.309 174.690 175.900 0.165 0.000 1.323 18 Y CA -1.571 56.622 58.100 0.155 0.000 1.090 18 Y CB 0.960 39.475 38.460 0.092 0.000 1.328 18 Y HN 0.275 nan 8.280 nan 0.000 0.482 19 K N 1.520 121.993 120.400 0.122 0.000 2.207 19 K HA 0.289 4.608 4.320 -0.001 0.000 0.255 19 K C -1.158 175.446 176.600 0.005 0.000 0.941 19 K CA -0.949 55.279 56.287 -0.098 0.000 0.825 19 K CB 1.504 33.909 32.500 -0.158 0.000 1.119 19 K HN 0.749 nan 8.250 nan 0.000 0.430 20 D N 0.507 120.859 120.400 -0.080 0.000 2.440 20 D HA -0.001 4.638 4.640 -0.001 0.000 0.269 20 D C 1.110 177.412 176.300 0.003 0.000 1.249 20 D CA -0.604 53.424 54.000 0.046 0.000 1.055 20 D CB -0.041 40.779 40.800 0.034 0.000 1.104 20 D HN 0.616 nan 8.370 nan 0.000 0.561 21 c N -0.422 118.183 118.600 0.009 0.000 2.336 21 c HA -0.180 4.390 4.570 -0.001 0.000 0.272 21 c C 1.813 175.837 174.090 -0.110 0.000 1.160 21 c CA 0.903 57.208 56.329 -0.039 0.000 1.783 21 c CB -1.315 41.175 42.510 -0.033 0.000 2.050 21 c HN 0.619 nan 8.230 nan 0.000 0.443 22 E N 1.213 121.290 120.200 -0.204 0.000 2.405 22 E HA 0.181 4.530 4.350 -0.001 0.000 0.194 22 E C 1.768 178.049 176.600 -0.533 0.000 1.149 22 E CA 0.836 56.973 56.400 -0.438 0.000 0.933 22 E CB -0.916 28.329 29.700 -0.758 0.000 1.028 22 E HN 0.870 nan 8.360 nan 0.000 0.487 23 G N 1.196 109.828 108.800 -0.280 0.000 2.219 23 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.271 23 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.271 23 G C 0.183 174.957 174.900 -0.209 0.000 0.991 23 G CA 0.522 45.487 45.100 -0.225 0.000 0.685 23 G HN 0.479 nan 8.290 nan 0.000 0.531 24 Y N -0.651 119.536 120.300 -0.188 0.000 2.425 24 Y HA 0.355 4.904 4.550 -0.001 0.000 0.331 24 Y C 1.038 176.803 175.900 -0.226 0.000 1.157 24 Y CA -1.215 56.771 58.100 -0.191 0.000 1.372 24 Y CB 0.468 38.871 38.460 -0.096 0.000 1.253 24 Y HN 0.173 nan 8.280 nan 0.000 0.536 25 Y N 2.407 122.731 120.300 0.041 0.000 2.569 25 Y HA 0.077 4.626 4.550 -0.001 0.000 0.332 25 Y C 0.536 176.343 175.900 -0.155 0.000 1.120 25 Y CA 0.182 58.234 58.100 -0.081 0.000 1.416 25 Y CB 0.503 38.936 38.460 -0.044 0.000 1.210 25 Y HN 0.529 nan 8.280 nan 0.000 0.528 26 T N 4.850 119.309 114.554 -0.158 0.000 2.901 26 T HA 0.689 5.038 4.350 -0.001 0.000 0.293 26 T C -1.184 173.406 174.700 -0.184 0.000 1.084 26 T CA -0.739 61.198 62.100 -0.271 0.000 1.008 26 T CB 2.097 70.640 68.868 -0.541 0.000 1.170 26 T HN 0.512 nan 8.240 nan 0.000 0.509 27 I N -0.499 120.115 120.570 0.073 0.000 3.093 27 I HA 0.558 4.727 4.170 -0.001 0.000 0.308 27 I C 0.643 176.934 176.117 0.290 0.000 1.303 27 I CA 0.206 61.652 61.300 0.243 0.000 0.975 27 I CB 1.652 39.756 38.000 0.174 0.000 1.286 27 I HN 0.890 nan 8.210 nan 0.000 0.459 28 G N 4.689 113.634 108.800 0.242 0.000 2.591 28 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.298 28 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.298 28 G C -0.054 174.924 174.900 0.131 0.000 1.195 28 G CA 0.442 45.633 45.100 0.153 0.000 0.989 28 G HN 0.711 nan 8.290 nan 0.000 0.551 29 I N 2.639 123.246 120.570 0.061 0.000 2.325 29 I HA 0.486 4.655 4.170 -0.001 0.000 0.285 29 I C 1.377 177.593 176.117 0.166 0.000 1.128 29 I CA 0.856 62.107 61.300 -0.081 0.000 1.261 29 I CB 0.262 37.878 38.000 -0.640 0.000 1.529 29 I HN 1.775 nan 8.210 nan 0.000 0.557 30 G N 2.574 111.540 108.800 0.277 0.000 2.176 30 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.252 30 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.252 30 G C 0.155 175.214 174.900 0.264 0.000 1.024 30 G CA -0.078 45.234 45.100 0.352 0.000 0.755 30 G HN 0.706 nan 8.290 nan 0.000 0.507 31 H N -0.270 118.885 119.070 0.142 0.000 2.800 31 H HA 0.498 5.053 4.556 -0.001 0.000 0.291 31 H C 0.641 175.970 175.328 0.001 0.000 1.076 31 H CA -0.778 55.300 56.048 0.051 0.000 1.452 31 H CB 0.574 30.383 29.762 0.077 0.000 1.461 31 H HN 0.336 nan 8.280 nan 0.000 0.488 32 L N 6.152 127.140 121.223 -0.393 0.000 2.477 32 L HA 0.061 4.400 4.340 -0.001 0.000 0.272 32 L C -0.139 176.530 176.870 -0.334 0.000 1.157 32 L CA 0.510 55.181 54.840 -0.281 0.000 0.889 32 L CB 0.001 41.920 42.059 -0.233 0.000 1.158 32 L HN 0.886 nan 8.230 nan 0.000 0.473 33 L N 3.333 124.478 121.223 -0.130 0.000 2.168 33 L HA 0.231 4.570 4.340 -0.001 0.000 0.203 33 L C 0.859 177.685 176.870 -0.073 0.000 1.078 33 L CA 0.794 55.596 54.840 -0.063 0.000 0.780 33 L CB -0.107 41.962 42.059 0.017 0.000 0.939 33 L HN 0.818 nan 8.230 nan 0.000 0.451 34 T N -2.183 112.332 114.554 -0.066 0.000 2.831 34 T HA 0.176 4.526 4.350 -0.001 0.000 0.333 34 T C -0.486 174.121 174.700 -0.155 0.000 1.684 34 T CA -0.641 61.405 62.100 -0.091 0.000 1.049 34 T CB 1.357 70.215 68.868 -0.017 0.000 1.518 34 T HN -0.057 nan 8.240 nan 0.000 0.491 35 K N 0.924 121.164 120.400 -0.266 0.000 2.356 35 K HA 0.227 4.546 4.320 -0.001 0.000 0.195 35 K C 0.985 177.538 176.600 -0.078 0.000 1.037 35 K CA 0.249 56.303 56.287 -0.389 0.000 1.014 35 K CB 0.193 32.341 32.500 -0.587 0.000 0.815 35 K HN 0.519 nan 8.250 nan 0.000 0.507 36 S N 2.089 117.785 115.700 -0.007 0.000 2.552 36 S HA 0.036 4.505 4.470 -0.001 0.000 0.289 36 S C -1.577 173.118 174.600 0.159 0.000 1.304 36 S CA -1.214 57.024 58.200 0.062 0.000 1.063 36 S CB 0.558 63.788 63.200 0.050 0.000 0.848 36 S HN -0.017 nan 8.310 nan 0.000 0.499 37 P HA 0.014 nan 4.420 nan 0.000 0.234 37 P C 0.347 177.822 177.300 0.292 0.000 1.167 37 P CA 0.364 63.561 63.100 0.162 0.000 0.763 37 P CB -0.165 31.589 31.700 0.091 0.000 0.835 38 S N 0.326 116.151 115.700 0.209 0.000 2.481 38 S HA 0.140 4.609 4.470 -0.001 0.000 0.276 38 S C 1.055 175.685 174.600 0.050 0.000 1.247 38 S CA -0.695 57.590 58.200 0.143 0.000 1.053 38 S CB 0.031 63.262 63.200 0.052 0.000 0.925 38 S HN -0.066 nan 8.310 nan 0.000 0.491 39 L N 5.771 126.967 121.223 -0.045 0.000 2.376 39 L HA 0.183 4.522 4.340 -0.001 0.000 0.219 39 L C 1.609 178.326 176.870 -0.255 0.000 1.133 39 L CA 1.537 56.131 54.840 -0.411 0.000 0.816 39 L CB -0.402 41.510 42.059 -0.246 0.000 0.933 39 L HN 0.604 nan 8.230 nan 0.000 0.449 40 N N 0.012 118.644 118.700 -0.114 0.000 2.376 40 N HA 0.053 4.792 4.740 -0.001 0.000 0.177 40 N C 1.812 177.272 175.510 -0.083 0.000 1.024 40 N CA 1.054 54.053 53.050 -0.086 0.000 0.893 40 N CB 0.032 38.493 38.487 -0.043 0.000 0.980 40 N HN 0.505 nan 8.380 nan 0.000 0.439 41 A N 0.853 123.629 122.820 -0.073 0.000 1.930 41 A HA 0.046 4.365 4.320 -0.001 0.000 0.217 41 A C 2.299 179.834 177.584 -0.082 0.000 1.175 41 A CA 1.725 53.730 52.037 -0.053 0.000 0.627 41 A CB -0.536 18.452 19.000 -0.020 0.000 0.815 41 A HN 0.282 nan 8.150 nan 0.000 0.443 42 A N 0.108 122.829 122.820 -0.165 0.000 1.897 42 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 42 A C 2.069 179.570 177.584 -0.139 0.000 1.181 42 A CA 1.585 53.506 52.037 -0.194 0.000 0.620 42 A CB -0.384 18.335 19.000 -0.469 0.000 0.821 42 A HN 0.528 nan 8.150 nan 0.000 0.443 43 K N -0.049 120.259 120.400 -0.154 0.000 2.148 43 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 43 K C 2.338 178.906 176.600 -0.053 0.000 1.050 43 K CA 1.286 57.518 56.287 -0.093 0.000 0.942 43 K CB -0.190 32.256 32.500 -0.090 0.000 0.724 43 K HN 0.470 nan 8.250 nan 0.000 0.446 44 S N 1.231 116.899 115.700 -0.053 0.000 2.355 44 S HA -0.145 4.325 4.470 -0.001 0.000 0.222 44 S C 1.873 176.461 174.600 -0.019 0.000 1.031 44 S CA 1.009 59.190 58.200 -0.031 0.000 0.993 44 S CB -0.051 63.131 63.200 -0.030 0.000 0.859 44 S HN 0.165 nan 8.310 nan 0.000 0.453 45 E N 1.049 121.237 120.200 -0.020 0.000 2.070 45 E HA -0.151 4.199 4.350 -0.001 0.000 0.197 45 E C 2.104 178.715 176.600 0.018 0.000 1.004 45 E CA 1.145 57.545 56.400 0.000 0.000 0.805 45 E CB -0.799 28.899 29.700 -0.004 0.000 0.744 45 E HN 0.491 nan 8.360 nan 0.000 0.451 46 L N 1.990 123.219 121.223 0.011 0.000 2.013 46 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 46 L C 1.629 178.505 176.870 0.009 0.000 1.073 46 L CA 2.014 56.867 54.840 0.022 0.000 0.753 46 L CB -0.617 41.449 42.059 0.011 0.000 0.890 46 L HN -0.056 nan 8.230 nan 0.000 0.432 47 D N -0.526 119.874 120.400 -0.000 0.000 2.144 47 D HA -0.222 4.417 4.640 -0.001 0.000 0.199 47 D C 2.157 178.457 176.300 0.000 0.000 0.984 47 D CA 1.421 55.420 54.000 -0.002 0.000 0.834 47 D CB -0.063 40.733 40.800 -0.007 0.000 0.955 47 D HN 0.433 nan 8.370 nan 0.000 0.465 48 K N 0.652 121.053 120.400 0.003 0.000 2.026 48 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 48 K C 2.002 178.608 176.600 0.009 0.000 1.048 48 K CA 1.410 57.700 56.287 0.006 0.000 0.929 48 K CB -0.072 32.432 32.500 0.007 0.000 0.713 48 K HN 0.017 nan 8.250 nan 0.000 0.439 49 A N 1.115 123.945 122.820 0.016 0.000 1.933 49 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 49 A C 2.010 179.586 177.584 -0.013 0.000 1.175 49 A CA 1.297 53.340 52.037 0.010 0.000 0.628 49 A CB -0.377 18.635 19.000 0.020 0.000 0.814 49 A HN 0.331 nan 8.150 nan 0.000 0.444 50 I N -1.630 118.934 120.570 -0.011 0.000 2.703 50 I HA 0.087 4.256 4.170 -0.001 0.000 0.259 50 I C 1.912 178.026 176.117 -0.005 0.000 1.151 50 I CA 1.477 62.770 61.300 -0.012 0.000 1.470 50 I CB -1.521 36.474 38.000 -0.008 0.000 1.112 50 I HN 0.540 nan 8.210 nan 0.000 0.437 51 G N 2.431 111.229 108.800 -0.002 0.000 2.132 51 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.234 51 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.234 51 G C 0.380 175.279 174.900 -0.001 0.000 0.989 51 G CA 0.388 45.487 45.100 -0.001 0.000 0.676 51 G HN 0.596 nan 8.290 nan 0.000 0.522 52 R N -1.894 118.605 120.500 -0.001 0.000 2.752 52 R HA 0.566 4.905 4.340 -0.001 0.000 0.271 52 R C -1.015 175.284 176.300 -0.002 0.000 1.026 52 R CA -1.013 55.086 56.100 -0.001 0.000 0.901 52 R CB 0.284 30.584 30.300 -0.000 0.000 1.243 52 R HN -0.016 nan 8.270 nan 0.000 0.463 53 N N 0.785 119.484 118.700 -0.002 0.000 2.421 53 N HA 0.033 4.773 4.740 -0.001 0.000 0.260 53 N C 0.403 175.912 175.510 -0.002 0.000 1.173 53 N CA 0.329 53.377 53.050 -0.003 0.000 0.960 53 N CB 1.148 39.634 38.487 -0.002 0.000 1.273 53 N HN 0.683 nan 8.380 nan 0.000 0.497 54 T N -0.529 114.024 114.554 -0.002 0.000 3.044 54 T HA 0.056 4.406 4.350 -0.001 0.000 0.250 54 T C 0.945 175.645 174.700 0.001 0.000 1.081 54 T CA -0.174 61.927 62.100 0.001 0.000 1.040 54 T CB -0.063 68.808 68.868 0.003 0.000 0.962 54 T HN 0.445 nan 8.240 nan 0.000 0.506 55 N N 1.222 119.920 118.700 -0.004 0.000 2.708 55 N HA -0.192 4.548 4.740 -0.001 0.000 0.251 55 N C 0.983 176.490 175.510 -0.004 0.000 1.123 55 N CA 1.529 54.575 53.050 -0.005 0.000 0.739 55 N CB -1.598 36.888 38.487 -0.002 0.000 1.113 55 N HN 1.182 nan 8.380 nan 0.000 0.561 56 G N -3.109 105.689 108.800 -0.004 0.000 2.141 56 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.242 56 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.242 56 G C -0.190 174.724 174.900 0.023 0.000 0.982 56 G CA 0.287 45.389 45.100 0.002 0.000 0.662 56 G HN 0.800 nan 8.290 nan 0.000 0.527 57 V N 1.794 121.721 119.914 0.021 0.000 2.588 57 V HA 0.771 4.890 4.120 -0.001 0.000 0.304 57 V C 0.507 176.616 176.094 0.026 0.000 1.042 57 V CA -0.422 61.895 62.300 0.029 0.000 0.877 57 V CB 1.844 33.681 31.823 0.023 0.000 0.996 57 V HN 0.686 nan 8.190 nan 0.000 0.425 58 I N 1.408 121.997 120.570 0.032 0.000 3.067 58 I HA 0.895 5.064 4.170 -0.001 0.000 0.312 58 I C 0.279 176.411 176.117 0.025 0.000 1.073 58 I CA -0.583 60.733 61.300 0.027 0.000 1.016 58 I CB 2.475 40.493 38.000 0.029 0.000 1.227 58 I HN 0.645 nan 8.210 nan 0.000 0.456 59 T N -1.089 113.478 114.554 0.021 0.000 2.927 59 T HA 0.308 4.657 4.350 -0.001 0.000 0.281 59 T C 0.736 175.450 174.700 0.024 0.000 0.998 59 T CA -0.560 61.552 62.100 0.019 0.000 1.019 59 T CB 1.807 70.683 68.868 0.014 0.000 1.061 59 T HN 0.899 nan 8.240 nan 0.000 0.518 60 K N 0.119 120.532 120.400 0.021 0.000 2.057 60 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 60 K C 1.364 177.984 176.600 0.033 0.000 1.049 60 K CA 1.770 58.072 56.287 0.026 0.000 0.931 60 K CB -0.280 32.230 32.500 0.018 0.000 0.714 60 K HN 0.609 nan 8.250 nan 0.000 0.440 61 D N 0.816 121.231 120.400 0.026 0.000 2.144 61 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 61 D C 1.661 177.982 176.300 0.035 0.000 0.984 61 D CA 1.110 55.126 54.000 0.028 0.000 0.834 61 D CB -0.048 40.762 40.800 0.017 0.000 0.955 61 D HN 0.394 nan 8.370 nan 0.000 0.465 62 E N 0.709 120.926 120.200 0.028 0.000 2.077 62 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 62 E C 2.115 178.735 176.600 0.033 0.000 0.989 62 E CA 0.992 57.406 56.400 0.022 0.000 0.800 62 E CB -0.042 29.666 29.700 0.013 0.000 0.746 62 E HN 0.190 nan 8.360 nan 0.000 0.452 63 A N 1.273 124.122 122.820 0.048 0.000 1.933 63 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 63 A C 1.914 179.580 177.584 0.136 0.000 1.175 63 A CA 1.540 53.621 52.037 0.073 0.000 0.628 63 A CB -0.359 18.679 19.000 0.063 0.000 0.814 63 A HN 0.160 nan 8.150 nan 0.000 0.444 64 E N -0.821 119.461 120.200 0.137 0.000 2.152 64 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 64 E C 2.048 178.757 176.600 0.182 0.000 0.983 64 E CA 1.241 57.763 56.400 0.203 0.000 0.818 64 E CB -0.040 29.739 29.700 0.132 0.000 0.758 64 E HN 0.629 nan 8.360 nan 0.000 0.467 65 K N 0.858 121.322 120.400 0.105 0.000 2.057 65 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 65 K C 1.943 178.598 176.600 0.091 0.000 1.050 65 K CA 0.865 57.197 56.287 0.074 0.000 0.935 65 K CB -0.016 32.505 32.500 0.035 0.000 0.715 65 K HN 0.032 nan 8.250 nan 0.000 0.439 66 L N -0.075 121.191 121.223 0.072 0.000 2.046 66 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 66 L C 2.345 179.356 176.870 0.235 0.000 1.077 66 L CA 1.432 56.287 54.840 0.025 0.000 0.747 66 L CB -0.477 41.464 42.059 -0.198 0.000 0.896 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 F N 0.851 120.892 119.950 0.152 0.000 2.134 67 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 67 F C 2.495 178.487 175.800 0.320 0.000 1.097 67 F CA 1.064 59.231 58.000 0.278 0.000 1.264 67 F CB -0.008 39.150 39.000 0.262 0.000 1.001 67 F HN 0.160 nan 8.300 nan 0.000 0.479 68 N N 0.761 119.608 118.700 0.245 0.000 2.104 68 N HA -0.224 4.515 4.740 -0.001 0.000 0.190 68 N C 1.674 177.270 175.510 0.143 0.000 1.024 68 N CA 1.737 54.889 53.050 0.170 0.000 0.853 68 N CB -0.632 37.907 38.487 0.088 0.000 1.008 68 N HN 0.536 nan 8.380 nan 0.000 0.424 69 Q N 0.397 120.277 119.800 0.134 0.000 2.096 69 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 69 Q C 1.063 177.139 176.000 0.126 0.000 0.982 69 Q CA 1.156 57.023 55.803 0.106 0.000 0.850 69 Q CB -0.061 28.725 28.738 0.080 0.000 0.901 69 Q HN 0.347 nan 8.270 nan 0.000 0.422 70 D N -0.042 120.480 120.400 0.203 0.000 2.149 70 D HA -0.087 4.552 4.640 -0.001 0.000 0.201 70 D C 1.987 178.433 176.300 0.243 0.000 0.972 70 D CA 0.725 54.852 54.000 0.213 0.000 0.835 70 D CB -0.012 40.968 40.800 0.300 0.000 0.966 70 D HN 0.037 nan 8.370 nan 0.000 0.476 71 V N 1.063 121.093 119.914 0.194 0.000 2.358 71 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 71 V C 2.133 178.228 176.094 0.001 0.000 1.047 71 V CA 1.696 63.995 62.300 -0.003 0.000 1.035 71 V CB -0.400 31.096 31.823 -0.544 0.000 0.658 71 V HN 0.085 nan 8.190 nan 0.000 0.452 72 D N 0.537 120.957 120.400 0.034 0.000 2.104 72 D HA -0.180 4.460 4.640 -0.001 0.000 0.194 72 D C 2.125 178.437 176.300 0.019 0.000 0.994 72 D CA 1.762 55.780 54.000 0.031 0.000 0.830 72 D CB -0.171 40.657 40.800 0.048 0.000 0.959 72 D HN 0.360 nan 8.370 nan 0.000 0.452 73 A N 0.413 123.253 122.820 0.032 0.000 1.933 73 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 73 A C 2.380 179.965 177.584 0.001 0.000 1.175 73 A CA 2.346 54.391 52.037 0.014 0.000 0.628 73 A CB -1.060 17.950 19.000 0.017 0.000 0.814 73 A HN 0.334 nan 8.150 nan 0.000 0.444 74 A N -0.475 122.361 122.820 0.027 0.000 1.858 74 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 74 A C 2.244 179.811 177.584 -0.027 0.000 1.190 74 A CA 1.891 53.945 52.037 0.028 0.000 0.617 74 A CB -1.121 17.955 19.000 0.126 0.000 0.827 74 A HN 0.415 nan 8.150 nan 0.000 0.443 75 V N 0.118 120.005 119.914 -0.046 0.000 2.287 75 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 75 V C 2.679 178.687 176.094 -0.144 0.000 1.053 75 V CA 2.454 64.682 62.300 -0.119 0.000 1.027 75 V CB -0.864 30.906 31.823 -0.088 0.000 0.646 75 V HN 0.537 nan 8.190 nan 0.000 0.447 76 R N -0.027 120.425 120.500 -0.082 0.000 2.096 76 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 76 R C 2.453 178.710 176.300 -0.071 0.000 1.127 76 R CA 1.349 57.407 56.100 -0.070 0.000 0.968 76 R CB -0.773 29.505 30.300 -0.037 0.000 0.861 76 R HN 0.609 nan 8.270 nan 0.000 0.440 77 G N 1.074 109.837 108.800 -0.061 0.000 2.408 77 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 77 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 77 G C 1.431 176.288 174.900 -0.071 0.000 1.150 77 G CA 0.461 45.529 45.100 -0.053 0.000 0.776 77 G HN 0.147 nan 8.290 nan 0.000 0.542 78 I N 0.437 120.940 120.570 -0.110 0.000 2.142 78 I HA -0.144 4.026 4.170 -0.001 0.000 0.240 78 I C 2.650 178.678 176.117 -0.148 0.000 1.078 78 I CA 0.835 62.050 61.300 -0.142 0.000 1.343 78 I CB -0.218 37.624 38.000 -0.264 0.000 1.046 78 I HN 0.105 nan 8.210 nan 0.000 0.405 79 L N -0.022 121.088 121.223 -0.190 0.000 2.191 79 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 79 L C 2.434 179.265 176.870 -0.066 0.000 1.103 79 L CA 1.174 55.931 54.840 -0.138 0.000 0.769 79 L CB -0.524 41.447 42.059 -0.146 0.000 0.908 79 L HN 0.201 nan 8.230 nan 0.000 0.438 80 R N -0.430 120.036 120.500 -0.056 0.000 2.300 80 R HA 0.052 4.392 4.340 -0.001 0.000 0.199 80 R C 0.572 176.858 176.300 -0.025 0.000 0.920 80 R CA -0.116 55.964 56.100 -0.033 0.000 1.046 80 R CB 0.098 30.381 30.300 -0.030 0.000 0.984 80 R HN 0.250 nan 8.270 nan 0.000 0.493 81 N N 0.159 118.842 118.700 -0.028 0.000 2.419 81 N HA 0.104 4.844 4.740 -0.001 0.000 0.277 81 N C 0.373 175.881 175.510 -0.004 0.000 1.006 81 N CA 0.104 53.146 53.050 -0.015 0.000 0.923 81 N CB 1.870 40.347 38.487 -0.016 0.000 1.140 81 N HN -0.033 nan 8.380 nan 0.000 0.488 82 A N 4.400 127.221 122.820 0.001 0.000 1.940 82 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 82 A C 1.866 179.457 177.584 0.012 0.000 1.176 82 A CA 1.531 53.571 52.037 0.006 0.000 0.631 82 A CB -0.088 18.915 19.000 0.005 0.000 0.814 82 A HN 0.773 nan 8.150 nan 0.000 0.446 83 K N -0.705 119.702 120.400 0.012 0.000 2.262 83 K HA 0.258 4.577 4.320 -0.001 0.000 0.200 83 K C 1.631 178.247 176.600 0.026 0.000 1.049 83 K CA 0.522 56.819 56.287 0.018 0.000 0.979 83 K CB -0.067 32.443 32.500 0.017 0.000 0.773 83 K HN 0.472 nan 8.250 nan 0.000 0.474 84 L N 0.227 121.465 121.223 0.024 0.000 2.202 84 L HA 0.036 4.376 4.340 -0.001 0.000 0.205 84 L C 2.318 179.231 176.870 0.071 0.000 1.083 84 L CA 0.688 55.552 54.840 0.040 0.000 0.790 84 L CB -0.293 41.778 42.059 0.021 0.000 0.942 84 L HN 0.043 nan 8.230 nan 0.000 0.452 85 K N 0.904 121.332 120.400 0.046 0.000 2.020 85 K HA -0.176 4.144 4.320 -0.001 0.000 0.212 85 K C -0.597 176.072 176.600 0.115 0.000 1.050 85 K CA 1.876 58.204 56.287 0.069 0.000 0.929 85 K CB -0.809 31.708 32.500 0.029 0.000 0.714 85 K HN 0.158 nan 8.250 nan 0.000 0.443 86 P HA -0.108 nan 4.420 nan 0.000 0.220 86 P C 1.309 178.661 177.300 0.086 0.000 1.148 86 P CA 0.947 64.090 63.100 0.072 0.000 0.803 86 P CB 0.052 31.778 31.700 0.044 0.000 0.782 87 V N -1.118 118.855 119.914 0.097 0.000 2.323 87 V HA -0.232 3.887 4.120 -0.001 0.000 0.244 87 V C 2.486 178.667 176.094 0.145 0.000 1.041 87 V CA 1.505 63.866 62.300 0.100 0.000 1.025 87 V CB -1.441 30.433 31.823 0.085 0.000 0.656 87 V HN -0.023 nan 8.190 nan 0.000 0.451 88 Y N 1.491 121.821 120.300 0.050 0.000 2.128 88 Y HA -0.286 4.263 4.550 -0.002 0.000 0.284 88 Y C 2.423 178.355 175.900 0.052 0.000 1.154 88 Y CA 2.149 60.282 58.100 0.056 0.000 1.149 88 Y CB -0.268 38.216 38.460 0.040 0.000 0.976 88 Y HN 0.309 nan 8.280 nan 0.000 0.505 89 D N -0.795 119.725 120.400 0.199 0.000 2.182 89 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 89 D C 2.303 178.624 176.300 0.035 0.000 0.986 89 D CA 1.631 55.697 54.000 0.110 0.000 0.847 89 D CB -0.445 40.421 40.800 0.110 0.000 0.942 89 D HN 0.474 nan 8.370 nan 0.000 0.467 90 S N -0.755 114.970 115.700 0.042 0.000 2.562 90 S HA 0.050 4.519 4.470 -0.001 0.000 0.221 90 S C 0.908 175.536 174.600 0.045 0.000 0.975 90 S CA -0.215 58.010 58.200 0.041 0.000 0.918 90 S CB -0.045 63.185 63.200 0.050 0.000 0.772 90 S HN 0.067 nan 8.310 nan 0.000 0.531 91 L N 2.501 123.717 121.223 -0.012 0.000 2.387 91 L HA 0.446 4.785 4.340 -0.001 0.000 0.266 91 L C 0.472 177.293 176.870 -0.082 0.000 1.059 91 L CA -1.109 53.730 54.840 -0.003 0.000 0.801 91 L CB 0.684 42.724 42.059 -0.031 0.000 1.223 91 L HN 0.336 nan 8.230 nan 0.000 0.456 92 D N 0.702 121.056 120.400 -0.077 0.000 2.414 92 D HA 0.092 4.732 4.640 -0.001 0.000 0.251 92 D C 0.760 176.958 176.300 -0.169 0.000 1.252 92 D CA -0.162 53.772 54.000 -0.109 0.000 0.999 92 D CB 1.254 41.984 40.800 -0.117 0.000 1.093 92 D HN 0.559 nan 8.370 nan 0.000 0.515 93 A N 0.309 123.047 122.820 -0.138 0.000 1.933 93 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 93 A C 2.370 179.845 177.584 -0.181 0.000 1.175 93 A CA 1.494 53.457 52.037 -0.123 0.000 0.628 93 A CB -0.870 18.109 19.000 -0.035 0.000 0.814 93 A HN 0.420 nan 8.150 nan 0.000 0.444 94 V N 0.015 119.751 119.914 -0.297 0.000 2.307 94 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 94 V C 2.558 178.329 176.094 -0.538 0.000 1.045 94 V CA 2.101 64.055 62.300 -0.577 0.000 1.024 94 V CB -0.846 30.502 31.823 -0.792 0.000 0.651 94 V HN 0.528 nan 8.190 nan 0.000 0.449 95 R N -0.180 120.066 120.500 -0.423 0.000 2.120 95 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 95 R C 2.498 178.665 176.300 -0.222 0.000 1.123 95 R CA 1.258 57.156 56.100 -0.337 0.000 0.975 95 R CB -0.355 29.830 30.300 -0.192 0.000 0.866 95 R HN 0.478 nan 8.270 nan 0.000 0.446 96 R N 0.363 120.721 120.500 -0.237 0.000 2.075 96 R HA -0.064 4.275 4.340 -0.001 0.000 0.232 96 R C 2.369 178.641 176.300 -0.048 0.000 1.126 96 R CA 1.324 57.283 56.100 -0.235 0.000 0.963 96 R CB -0.317 29.697 30.300 -0.478 0.000 0.858 96 R HN 0.205 nan 8.270 nan 0.000 0.435 97 A N 1.151 123.904 122.820 -0.111 0.000 1.908 97 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 97 A C 2.345 179.855 177.584 -0.123 0.000 1.181 97 A CA 1.776 53.780 52.037 -0.055 0.000 0.627 97 A CB -0.645 18.374 19.000 0.031 0.000 0.818 97 A HN 0.414 nan 8.150 nan 0.000 0.445 98 A N -0.713 121.919 122.820 -0.315 0.000 1.933 98 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 98 A C 2.127 179.584 177.584 -0.212 0.000 1.175 98 A CA 1.723 53.475 52.037 -0.475 0.000 0.628 98 A CB -0.547 17.701 19.000 -1.253 0.000 0.814 98 A HN 0.652 nan 8.150 nan 0.000 0.444 99 L N -0.054 121.180 121.223 0.018 0.000 2.056 99 L HA -0.038 4.301 4.340 -0.001 0.000 0.207 99 L C 2.189 179.149 176.870 0.150 0.000 1.078 99 L CA 1.543 56.546 54.840 0.272 0.000 0.749 99 L CB -0.394 41.877 42.059 0.354 0.000 0.901 99 L HN 0.430 nan 8.230 nan 0.000 0.433 100 I N -0.155 120.491 120.570 0.127 0.000 2.264 100 I HA -0.309 3.860 4.170 -0.001 0.000 0.248 100 I C 2.356 178.520 176.117 0.079 0.000 1.111 100 I CA 1.380 62.733 61.300 0.088 0.000 1.382 100 I CB -0.614 37.418 38.000 0.054 0.000 1.060 100 I HN 0.460 nan 8.210 nan 0.000 0.418 101 N N 1.508 120.233 118.700 0.042 0.000 2.084 101 N HA -0.189 4.550 4.740 -0.001 0.000 0.190 101 N C 1.963 177.563 175.510 0.150 0.000 1.030 101 N CA 1.753 54.844 53.050 0.068 0.000 0.849 101 N CB -0.129 38.386 38.487 0.046 0.000 1.012 101 N HN 0.263 nan 8.380 nan 0.000 0.423 102 M N 0.040 119.692 119.600 0.087 0.000 2.080 102 M HA -0.156 4.324 4.480 -0.001 0.000 0.260 102 M C 2.226 178.506 176.300 -0.034 0.000 1.068 102 M CA 1.290 56.561 55.300 -0.049 0.000 1.109 102 M CB -0.247 32.224 32.600 -0.215 0.000 1.342 102 M HN -0.038 nan 8.290 nan 0.000 0.405 103 V N -0.205 119.721 119.914 0.020 0.000 2.407 103 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 103 V C 2.084 178.235 176.094 0.094 0.000 1.055 103 V CA 1.840 64.155 62.300 0.025 0.000 1.049 103 V CB -0.790 31.048 31.823 0.026 0.000 0.662 103 V HN 0.397 nan 8.190 nan 0.000 0.455 104 F N 0.709 120.660 119.950 0.002 0.000 2.134 104 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 104 F C 2.539 178.373 175.800 0.057 0.000 1.097 104 F CA 2.348 60.370 58.000 0.037 0.000 1.264 104 F CB -0.134 38.905 39.000 0.065 0.000 1.001 104 F HN 0.157 nan 8.300 nan 0.000 0.479 105 Q N 0.139 120.146 119.800 0.344 0.000 2.096 105 Q HA -0.128 4.211 4.340 -0.001 0.000 0.197 105 Q C 1.749 177.811 176.000 0.103 0.000 0.964 105 Q CA 1.878 57.837 55.803 0.260 0.000 0.838 105 Q CB -0.042 28.904 28.738 0.346 0.000 0.906 105 Q HN 0.600 nan 8.270 nan 0.000 0.444 106 M N -2.003 117.611 119.600 0.024 0.000 2.306 106 M HA 0.445 4.924 4.480 -0.001 0.000 0.292 106 M C 0.487 176.777 176.300 -0.017 0.000 1.018 106 M CA 0.252 55.552 55.300 0.000 0.000 1.007 106 M CB 1.348 33.922 32.600 -0.043 0.000 1.510 106 M HN 0.113 nan 8.290 nan 0.000 0.537 107 G N 1.776 110.555 108.800 -0.034 0.000 2.733 107 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.686 107 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.686 107 G C -0.027 174.854 174.900 -0.033 0.000 1.373 107 G CA 0.049 45.127 45.100 -0.038 0.000 0.838 107 G HN 0.508 nan 8.290 nan 0.000 0.588 108 E N -0.447 119.736 120.200 -0.028 0.000 2.055 108 E HA -0.232 4.118 4.350 -0.001 0.000 0.209 108 E C 2.766 179.361 176.600 -0.009 0.000 1.036 108 E CA 2.526 58.913 56.400 -0.021 0.000 0.849 108 E CB -0.257 29.431 29.700 -0.020 0.000 0.767 108 E HN 0.664 nan 8.360 nan 0.000 0.461 109 T N -0.354 114.199 114.554 -0.002 0.000 2.635 109 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 109 T C 1.707 176.429 174.700 0.037 0.000 1.040 109 T CA 1.465 63.573 62.100 0.013 0.000 1.156 109 T CB -0.787 68.086 68.868 0.009 0.000 0.863 109 T HN 0.438 nan 8.240 nan 0.000 0.430 110 G N 0.751 109.574 108.800 0.038 0.000 2.421 110 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.216 110 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.216 110 G C 1.727 176.698 174.900 0.119 0.000 1.171 110 G CA 0.947 46.099 45.100 0.087 0.000 0.775 110 G HN 0.450 nan 8.290 nan 0.000 0.543 111 V N 1.634 121.534 119.914 -0.024 0.000 2.343 111 V HA -0.113 4.006 4.120 -0.001 0.000 0.247 111 V C 3.325 179.442 176.094 0.039 0.000 1.051 111 V CA 1.835 64.056 62.300 -0.131 0.000 1.036 111 V CB -0.868 30.841 31.823 -0.191 0.000 0.654 111 V HN 0.469 nan 8.190 nan 0.000 0.451 112 A N 0.615 123.462 122.820 0.044 0.000 2.032 112 A HA -0.128 4.192 4.320 -0.001 0.000 0.221 112 A C 2.196 179.835 177.584 0.092 0.000 1.165 112 A CA 1.846 53.916 52.037 0.054 0.000 0.645 112 A CB -0.892 18.126 19.000 0.029 0.000 0.807 112 A HN 0.584 nan 8.150 nan 0.000 0.453 113 G N -2.477 106.406 108.800 0.139 0.000 3.088 113 G HA2 0.226 4.185 3.960 -0.001 0.000 0.212 113 G HA3 0.226 4.185 3.960 -0.001 0.000 0.212 113 G C 0.390 175.356 174.900 0.110 0.000 1.173 113 G CA -0.252 44.910 45.100 0.102 0.000 0.779 113 G HN 0.430 nan 8.290 nan 0.000 0.540 114 F N 1.752 121.676 119.950 -0.044 0.000 2.913 114 F HA 0.149 4.675 4.527 -0.002 0.000 0.306 114 F C 2.055 177.827 175.800 -0.048 0.000 1.205 114 F CA -0.480 57.491 58.000 -0.049 0.000 1.359 114 F CB 0.017 38.968 39.000 -0.082 0.000 1.260 114 F HN -0.015 nan 8.300 nan 0.000 0.545 115 T N -0.263 114.331 114.554 0.066 0.000 2.649 115 T HA -0.291 4.059 4.350 -0.001 0.000 0.268 115 T C 1.953 176.661 174.700 0.013 0.000 1.036 115 T CA 1.886 64.003 62.100 0.028 0.000 1.157 115 T CB -0.132 68.737 68.868 0.002 0.000 0.861 115 T HN 0.391 nan 8.240 nan 0.000 0.445 116 N N 0.852 119.553 118.700 0.002 0.000 2.142 116 N HA -0.025 4.714 4.740 -0.001 0.000 0.186 116 N C 2.233 177.742 175.510 -0.001 0.000 1.023 116 N CA 1.285 54.331 53.050 -0.008 0.000 0.852 116 N CB -0.516 37.959 38.487 -0.020 0.000 0.998 116 N HN 0.378 nan 8.380 nan 0.000 0.424 117 S N 1.584 117.304 115.700 0.032 0.000 2.368 117 S HA 0.034 4.503 4.470 -0.001 0.000 0.224 117 S C 2.222 176.799 174.600 -0.038 0.000 1.029 117 S CA 0.557 58.764 58.200 0.012 0.000 0.988 117 S CB -0.415 62.818 63.200 0.056 0.000 0.838 117 S HN 0.210 nan 8.310 nan 0.000 0.462 118 L N 1.461 122.676 121.223 -0.012 0.000 2.042 118 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 118 L C 2.859 179.709 176.870 -0.034 0.000 1.076 118 L CA 1.524 56.344 54.840 -0.033 0.000 0.749 118 L CB -0.492 41.568 42.059 0.002 0.000 0.893 118 L HN 0.317 nan 8.230 nan 0.000 0.432 119 R N 0.527 121.010 120.500 -0.028 0.000 2.075 119 R HA -0.163 4.176 4.340 -0.001 0.000 0.232 119 R C 2.255 178.514 176.300 -0.069 0.000 1.126 119 R CA 1.473 57.549 56.100 -0.039 0.000 0.963 119 R CB -0.183 30.098 30.300 -0.031 0.000 0.858 119 R HN 0.301 nan 8.270 nan 0.000 0.435 120 M N 0.659 120.214 119.600 -0.074 0.000 2.117 120 M HA -0.132 4.348 4.480 -0.001 0.000 0.262 120 M C 2.271 178.478 176.300 -0.154 0.000 1.065 120 M CA 1.526 56.761 55.300 -0.110 0.000 1.114 120 M CB -0.236 32.313 32.600 -0.084 0.000 1.361 120 M HN 0.152 nan 8.290 nan 0.000 0.408 121 L N -0.190 120.972 121.223 -0.101 0.000 2.083 121 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 121 L C 2.671 179.490 176.870 -0.084 0.000 1.083 121 L CA 1.327 56.144 54.840 -0.040 0.000 0.752 121 L CB -0.652 41.398 42.059 -0.016 0.000 0.899 121 L HN 0.390 nan 8.230 nan 0.000 0.433 122 Q N 0.022 119.781 119.800 -0.068 0.000 2.135 122 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 122 Q C 1.937 177.867 176.000 -0.117 0.000 0.981 122 Q CA 1.498 57.270 55.803 -0.053 0.000 0.856 122 Q CB 0.103 28.820 28.738 -0.035 0.000 0.902 122 Q HN 0.504 nan 8.270 nan 0.000 0.425 123 Q N -0.422 119.269 119.800 -0.181 0.000 2.365 123 Q HA 0.039 4.378 4.340 -0.001 0.000 0.203 123 Q C -0.481 175.286 176.000 -0.388 0.000 0.929 123 Q CA 0.088 55.760 55.803 -0.218 0.000 0.948 123 Q CB 0.529 29.164 28.738 -0.172 0.000 1.043 123 Q HN 0.233 nan 8.270 nan 0.000 0.505 124 K N 0.159 120.165 120.400 -0.656 0.000 3.088 124 K HA -0.207 4.112 4.320 -0.001 0.000 0.273 124 K C -0.621 175.201 176.600 -1.296 0.000 1.111 124 K CA 0.693 56.163 56.287 -1.362 0.000 0.803 124 K CB -1.321 30.679 32.500 -0.833 0.000 1.226 124 K HN 0.278 nan 8.250 nan 0.000 0.485 125 R N 0.408 120.450 120.500 -0.763 0.000 3.235 125 R HA 0.088 4.428 4.340 -0.001 0.000 0.232 125 R C 0.718 176.854 176.300 -0.273 0.000 1.475 125 R CA -0.294 55.528 56.100 -0.464 0.000 1.405 125 R CB -0.243 29.909 30.300 -0.246 0.000 1.266 125 R HN 0.275 nan 8.270 nan 0.000 0.650 126 W N 0.880 122.179 121.300 -0.002 0.000 2.335 126 W HA -0.176 4.484 4.660 0.000 0.000 0.311 126 W C 1.295 177.823 176.519 0.015 0.000 1.213 126 W CA 0.384 57.737 57.345 0.013 0.000 1.274 126 W CB -0.058 29.419 29.460 0.028 0.000 1.148 126 W HN 0.380 nan 8.180 nan 0.000 0.498 127 D N 0.519 121.044 120.400 0.209 0.000 2.097 127 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 127 D C 1.839 178.185 176.300 0.076 0.000 0.984 127 D CA 1.652 55.729 54.000 0.128 0.000 0.826 127 D CB -0.671 40.182 40.800 0.089 0.000 0.973 127 D HN 0.369 nan 8.370 nan 0.000 0.460 128 E N 1.244 121.466 120.200 0.035 0.000 2.077 128 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 128 E C 2.159 178.771 176.600 0.021 0.000 0.989 128 E CA 1.052 57.458 56.400 0.011 0.000 0.800 128 E CB -0.145 29.542 29.700 -0.021 0.000 0.746 128 E HN 0.181 nan 8.360 nan 0.000 0.452 129 A N 1.849 124.689 122.820 0.034 0.000 1.908 129 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 129 A C 2.466 180.088 177.584 0.064 0.000 1.181 129 A CA 1.800 53.858 52.037 0.035 0.000 0.627 129 A CB -0.722 18.308 19.000 0.049 0.000 0.818 129 A HN 0.306 nan 8.150 nan 0.000 0.445 130 A N -0.621 122.262 122.820 0.105 0.000 1.902 130 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 130 A C 2.235 179.843 177.584 0.039 0.000 1.181 130 A CA 1.749 53.849 52.037 0.104 0.000 0.623 130 A CB -0.958 18.114 19.000 0.120 0.000 0.818 130 A HN 0.391 nan 8.150 nan 0.000 0.443 131 V N 1.225 121.152 119.914 0.021 0.000 2.287 131 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 131 V C 2.535 178.620 176.094 -0.015 0.000 1.053 131 V CA 2.236 64.529 62.300 -0.012 0.000 1.027 131 V CB -0.925 30.897 31.823 -0.002 0.000 0.646 131 V HN 0.748 nan 8.190 nan 0.000 0.447 132 N N 0.045 118.752 118.700 0.012 0.000 2.166 132 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 132 N C 1.866 177.420 175.510 0.073 0.000 1.019 132 N CA 1.314 54.378 53.050 0.024 0.000 0.856 132 N CB -0.066 38.433 38.487 0.020 0.000 0.993 132 N HN 0.441 nan 8.380 nan 0.000 0.426 133 L N 0.679 121.973 121.223 0.119 0.000 2.131 133 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 133 L C 2.405 179.412 176.870 0.229 0.000 1.092 133 L CA 1.010 56.013 54.840 0.272 0.000 0.759 133 L CB -0.346 41.893 42.059 0.300 0.000 0.903 133 L HN 0.160 nan 8.230 nan 0.000 0.435 134 A N -0.279 122.498 122.820 -0.073 0.000 2.119 134 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 134 A C 1.131 178.582 177.584 -0.221 0.000 1.153 134 A CA 0.659 52.387 52.037 -0.516 0.000 0.692 134 A CB -0.217 18.239 19.000 -0.908 0.000 0.799 134 A HN 0.287 nan 8.150 nan 0.000 0.458 135 K N 1.685 122.069 120.400 -0.027 0.000 2.363 135 K HA 0.315 4.634 4.320 -0.001 0.000 0.240 135 K C -0.691 175.956 176.600 0.077 0.000 1.169 135 K CA 0.163 56.468 56.287 0.030 0.000 1.131 135 K CB 0.101 32.603 32.500 0.004 0.000 1.771 135 K HN 0.419 nan 8.250 nan 0.000 0.380 136 S N -0.835 114.967 115.700 0.170 0.000 2.550 136 S HA 0.290 4.759 4.470 -0.001 0.000 0.270 136 S C 0.569 175.321 174.600 0.252 0.000 1.145 136 S CA -1.160 57.157 58.200 0.197 0.000 0.852 136 S CB 2.064 65.493 63.200 0.382 0.000 1.119 136 S HN 0.489 nan 8.310 nan 0.000 0.465 137 R N -0.055 120.565 120.500 0.199 0.000 2.103 137 R HA -0.162 4.177 4.340 -0.001 0.000 0.242 137 R C 1.878 178.344 176.300 0.277 0.000 1.142 137 R CA 2.333 58.546 56.100 0.189 0.000 0.960 137 R CB -0.533 29.857 30.300 0.150 0.000 0.858 137 R HN 0.819 nan 8.270 nan 0.000 0.439 138 W N 0.516 121.938 121.300 0.204 0.000 2.302 138 W HA -0.337 4.324 4.660 0.000 0.000 0.320 138 W C 1.948 178.605 176.519 0.231 0.000 1.241 138 W CA 2.216 59.701 57.345 0.232 0.000 1.264 138 W CB -0.899 28.759 29.460 0.330 0.000 1.154 138 W HN 0.257 nan 8.180 nan 0.000 0.483 139 Y N 1.145 121.459 120.300 0.024 0.000 2.286 139 Y HA -0.074 4.476 4.550 -0.001 0.000 0.293 139 Y C 2.155 177.978 175.900 -0.128 0.000 1.124 139 Y CA 2.458 60.411 58.100 -0.245 0.000 1.178 139 Y CB -0.910 37.490 38.460 -0.099 0.000 1.010 139 Y HN -0.000 nan 8.280 nan 0.000 0.536 140 N N -0.327 118.414 118.700 0.068 0.000 2.166 140 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 140 N C 1.653 177.101 175.510 -0.102 0.000 1.019 140 N CA 1.307 54.339 53.050 -0.030 0.000 0.856 140 N CB -0.124 38.410 38.487 0.078 0.000 0.993 140 N HN 0.271 nan 8.380 nan 0.000 0.426 141 Q N -0.459 119.305 119.800 -0.059 0.000 2.062 141 Q HA 0.163 4.503 4.340 -0.001 0.000 0.196 141 Q C 0.020 175.946 176.000 -0.123 0.000 0.967 141 Q CA 0.862 56.625 55.803 -0.066 0.000 0.832 141 Q CB 0.275 29.004 28.738 -0.015 0.000 0.899 141 Q HN 0.304 nan 8.270 nan 0.000 0.442 142 c N 1.680 120.169 118.600 -0.184 0.000 3.094 142 c HA 0.348 4.918 4.570 -0.001 0.000 0.262 142 c C -1.625 172.256 174.090 -0.348 0.000 1.459 142 c CA -1.138 55.065 56.329 -0.209 0.000 1.570 142 c CB 0.449 42.852 42.510 -0.177 0.000 2.056 142 c HN 0.406 nan 8.230 nan 0.000 0.499 143 P HA -0.106 nan 4.420 nan 0.000 0.220 143 P C 1.211 178.267 177.300 -0.406 0.000 1.148 143 P CA 1.546 64.273 63.100 -0.623 0.000 0.803 143 P CB 0.253 31.540 31.700 -0.687 0.000 0.782 144 N N 0.192 118.738 118.700 -0.257 0.000 2.109 144 N HA -0.126 4.613 4.740 -0.001 0.000 0.188 144 N C 1.955 177.379 175.510 -0.143 0.000 1.034 144 N CA 1.095 54.044 53.050 -0.169 0.000 0.846 144 N CB -0.815 37.598 38.487 -0.123 0.000 1.010 144 N HN 0.138 nan 8.380 nan 0.000 0.425 145 R N 1.309 121.732 120.500 -0.129 0.000 2.082 145 R HA -0.065 4.274 4.340 -0.001 0.000 0.234 145 R C 2.109 178.344 176.300 -0.108 0.000 1.136 145 R CA 1.983 58.044 56.100 -0.066 0.000 0.935 145 R CB -0.756 29.536 30.300 -0.014 0.000 0.842 145 R HN 0.148 nan 8.270 nan 0.000 0.430 146 A N 0.748 123.362 122.820 -0.342 0.000 1.927 146 A HA -0.281 4.038 4.320 -0.001 0.000 0.220 146 A C 2.184 179.688 177.584 -0.132 0.000 1.185 146 A CA 2.156 53.824 52.037 -0.615 0.000 0.639 146 A CB -0.686 17.605 19.000 -1.182 0.000 0.820 146 A HN 0.508 nan 8.150 nan 0.000 0.451 147 K N -0.877 119.500 120.400 -0.038 0.000 2.032 147 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 147 K C 2.395 179.007 176.600 0.020 0.000 1.048 147 K CA 1.786 58.110 56.287 0.062 0.000 0.927 147 K CB -0.170 32.339 32.500 0.015 0.000 0.712 147 K HN 0.485 nan 8.250 nan 0.000 0.441 148 R N -0.095 120.374 120.500 -0.051 0.000 2.075 148 R HA -0.087 4.252 4.340 -0.001 0.000 0.232 148 R C 2.283 178.616 176.300 0.055 0.000 1.126 148 R CA 1.254 57.277 56.100 -0.128 0.000 0.963 148 R CB -0.388 29.640 30.300 -0.452 0.000 0.858 148 R HN 0.030 nan 8.270 nan 0.000 0.435 149 V N 1.521 121.539 119.914 0.173 0.000 2.295 149 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 149 V C 2.266 178.495 176.094 0.225 0.000 1.049 149 V CA 1.753 64.198 62.300 0.241 0.000 1.024 149 V CB -0.355 31.726 31.823 0.429 0.000 0.648 149 V HN 0.264 nan 8.190 nan 0.000 0.447 150 I N 0.002 120.763 120.570 0.318 0.000 2.226 150 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 150 I C 2.474 178.715 176.117 0.208 0.000 1.100 150 I CA 1.911 63.414 61.300 0.339 0.000 1.374 150 I CB -0.532 37.613 38.000 0.242 0.000 1.057 150 I HN 0.344 nan 8.210 nan 0.000 0.413 151 T N -0.436 114.185 114.554 0.110 0.000 2.821 151 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 151 T C 1.874 176.579 174.700 0.009 0.000 1.046 151 T CA 1.832 63.965 62.100 0.054 0.000 1.139 151 T CB -0.384 68.494 68.868 0.017 0.000 0.871 151 T HN 0.361 nan 8.240 nan 0.000 0.454 152 T N 1.632 116.174 114.554 -0.019 0.000 2.746 152 T HA -0.004 4.345 4.350 -0.001 0.000 0.267 152 T C 1.589 176.136 174.700 -0.254 0.000 1.039 152 T CA 1.052 63.054 62.100 -0.163 0.000 1.142 152 T CB -0.565 68.195 68.868 -0.181 0.000 0.866 152 T HN 0.377 nan 8.240 nan 0.000 0.444 153 F N 0.968 120.864 119.950 -0.089 0.000 2.186 153 F HA -0.002 4.524 4.527 -0.000 0.000 0.299 153 F C 2.756 178.448 175.800 -0.180 0.000 1.090 153 F CA 0.814 58.735 58.000 -0.132 0.000 1.307 153 F CB -0.102 38.914 39.000 0.026 0.000 1.019 153 F HN -0.033 nan 8.300 nan 0.000 0.489 154 R N 0.191 120.759 120.500 0.113 0.000 2.066 154 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 154 R C 2.155 178.415 176.300 -0.066 0.000 1.131 154 R CA 2.083 58.230 56.100 0.079 0.000 0.955 154 R CB -0.425 29.935 30.300 0.099 0.000 0.851 154 R HN 0.339 nan 8.270 nan 0.000 0.432 155 T N -4.386 110.093 114.554 -0.125 0.000 3.014 155 T HA 0.206 4.555 4.350 -0.001 0.000 0.250 155 T C 1.248 175.782 174.700 -0.277 0.000 1.060 155 T CA 0.475 62.480 62.100 -0.159 0.000 1.040 155 T CB 0.734 69.546 68.868 -0.092 0.000 0.971 155 T HN 0.412 nan 8.240 nan 0.000 0.497 156 G N 1.798 110.372 108.800 -0.376 0.000 2.160 156 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.251 156 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.251 156 G C 0.234 174.902 174.900 -0.387 0.000 1.008 156 G CA 0.826 45.661 45.100 -0.442 0.000 0.724 156 G HN 1.256 nan 8.290 nan 0.000 0.514 157 T N -4.615 109.739 114.554 -0.334 0.000 2.888 157 T HA 0.605 4.955 4.350 -0.001 0.000 0.288 157 T C 0.284 174.813 174.700 -0.285 0.000 1.063 157 T CA -0.530 61.407 62.100 -0.273 0.000 1.010 157 T CB 1.399 70.213 68.868 -0.090 0.000 1.214 157 T HN 0.325 nan 8.240 nan 0.000 0.533 158 W N 0.230 121.532 121.300 0.002 0.000 3.194 158 W HA 0.280 4.940 4.660 -0.000 0.000 0.408 158 W C 0.757 177.339 176.519 0.105 0.000 1.072 158 W CA -0.592 56.790 57.345 0.062 0.000 1.953 158 W CB 0.187 29.661 29.460 0.024 0.000 1.091 158 W HN 0.725 nan 8.180 nan 0.000 0.699 159 D N 0.862 121.402 120.400 0.233 0.000 2.149 159 D HA -0.199 4.440 4.640 -0.001 0.000 0.198 159 D C 2.224 178.593 176.300 0.115 0.000 0.990 159 D CA 1.629 55.716 54.000 0.146 0.000 0.839 159 D CB -0.439 40.402 40.800 0.068 0.000 0.948 159 D HN 0.180 nan 8.370 nan 0.000 0.460 160 A N -0.775 122.103 122.820 0.095 0.000 2.168 160 A HA -0.105 4.215 4.320 -0.001 0.000 0.215 160 A C 1.142 178.605 177.584 -0.201 0.000 1.152 160 A CA 0.662 52.652 52.037 -0.078 0.000 0.716 160 A CB -0.465 18.441 19.000 -0.157 0.000 0.794 160 A HN 0.269 nan 8.150 nan 0.000 0.465 161 Y N -0.393 119.971 120.300 0.106 0.000 2.467 161 Y HA 0.265 4.815 4.550 -0.001 0.000 0.250 161 Y C 0.975 176.906 175.900 0.051 0.000 1.155 161 Y CA -0.064 58.088 58.100 0.086 0.000 1.249 161 Y CB 0.400 38.940 38.460 0.133 0.000 1.146 161 Y HN 0.096 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.159 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.347 56.287 0.100 0.000 0.838 162 K CB 0.000 32.562 32.500 0.104 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543