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 1l95_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTVRTGTWDA 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 0.000 175.806 176.300 -0.824 0.000 1.140 1 M CA 0.000 54.820 55.300 -0.800 0.000 0.988 1 M CB 0.000 31.713 32.600 -1.479 0.000 1.302 2 N N 2.952 121.276 118.700 -0.627 0.000 2.774 2 N HA 0.545 5.285 4.740 -0.001 0.000 0.264 2 N C 0.060 175.426 175.510 -0.241 0.000 1.415 2 N CA -0.873 51.997 53.050 -0.300 0.000 0.815 2 N CB 0.440 38.898 38.487 -0.047 0.000 1.514 2 N HN 0.564 nan 8.380 nan 0.000 0.523 3 I N -0.352 120.194 120.570 -0.039 0.000 2.208 3 I HA -0.079 4.091 4.170 -0.001 0.000 0.245 3 I C 1.144 177.130 176.117 -0.220 0.000 1.097 3 I CA 1.487 62.717 61.300 -0.117 0.000 1.363 3 I CB -0.454 37.454 38.000 -0.153 0.000 1.051 3 I HN 0.592 nan 8.210 nan 0.000 0.413 4 F N 1.063 120.934 119.950 -0.131 0.000 2.075 4 F HA -0.192 4.334 4.527 -0.000 0.000 0.297 4 F C 2.510 178.343 175.800 0.056 0.000 1.113 4 F CA 2.001 59.950 58.000 -0.085 0.000 1.218 4 F CB -0.956 37.955 39.000 -0.149 0.000 0.984 4 F HN 0.119 nan 8.300 nan 0.000 0.472 5 E N -0.189 120.085 120.200 0.124 0.000 2.110 5 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 5 E C 2.198 178.755 176.600 -0.071 0.000 0.988 5 E CA 1.283 57.691 56.400 0.013 0.000 0.804 5 E CB -0.331 29.309 29.700 -0.100 0.000 0.745 5 E HN 0.430 nan 8.360 nan 0.000 0.458 6 M N 0.678 120.152 119.600 -0.209 0.000 2.086 6 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 6 M C 2.089 178.323 176.300 -0.110 0.000 1.067 6 M CA 1.513 56.605 55.300 -0.347 0.000 1.116 6 M CB 0.027 32.362 32.600 -0.441 0.000 1.348 6 M HN 0.144 nan 8.290 nan 0.000 0.407 7 L N -0.302 120.885 121.223 -0.061 0.000 2.141 7 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 7 L C 2.578 179.418 176.870 -0.050 0.000 1.094 7 L CA 1.034 55.836 54.840 -0.064 0.000 0.763 7 L CB -0.475 41.455 42.059 -0.215 0.000 0.908 7 L HN 0.326 nan 8.230 nan 0.000 0.437 8 R N 0.513 121.019 120.500 0.011 0.000 2.189 8 R HA -0.082 4.258 4.340 -0.001 0.000 0.218 8 R C 1.949 178.241 176.300 -0.013 0.000 1.074 8 R CA 1.297 57.352 56.100 -0.075 0.000 0.991 8 R CB -0.280 30.026 30.300 0.009 0.000 0.883 8 R HN 0.301 nan 8.270 nan 0.000 0.457 9 I N 0.079 120.680 120.570 0.052 0.000 2.406 9 I HA -0.149 4.020 4.170 -0.001 0.000 0.249 9 I C 1.220 177.398 176.117 0.103 0.000 1.122 9 I CA 1.045 62.403 61.300 0.096 0.000 1.431 9 I CB -0.162 37.958 38.000 0.200 0.000 1.087 9 I HN 0.160 nan 8.210 nan 0.000 0.424 10 D N 0.453 120.938 120.400 0.142 0.000 2.183 10 D HA -0.112 4.527 4.640 -0.001 0.000 0.203 10 D C 2.012 178.368 176.300 0.093 0.000 0.969 10 D CA 1.052 55.137 54.000 0.141 0.000 0.842 10 D CB 0.126 41.049 40.800 0.204 0.000 0.957 10 D HN 0.300 nan 8.370 nan 0.000 0.484 11 E N -0.389 119.844 120.200 0.055 0.000 2.372 11 E HA 0.255 4.605 4.350 -0.001 0.000 0.201 11 E C 1.323 177.937 176.600 0.022 0.000 0.938 11 E CA 0.522 56.965 56.400 0.072 0.000 0.944 11 E CB 1.010 30.758 29.700 0.079 0.000 0.937 11 E HN 0.167 nan 8.360 nan 0.000 0.495 12 G N 1.581 110.364 108.800 -0.028 0.000 2.725 12 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.220 12 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.220 12 G C -1.088 173.770 174.900 -0.070 0.000 1.357 12 G CA -0.187 44.881 45.100 -0.054 0.000 0.866 12 G HN 0.159 nan 8.290 nan 0.000 0.548 13 L N -0.049 121.134 121.223 -0.066 0.000 2.438 13 L HA 0.901 5.240 4.340 -0.001 0.000 0.270 13 L C -0.210 176.639 176.870 -0.035 0.000 0.972 13 L CA -0.702 54.113 54.840 -0.043 0.000 0.831 13 L CB 1.747 43.783 42.059 -0.038 0.000 1.273 13 L HN 0.816 nan 8.230 nan 0.000 0.405 14 R N 5.884 126.398 120.500 0.023 0.000 2.533 14 R HA 0.440 4.780 4.340 -0.001 0.000 0.288 14 R C -0.354 176.019 176.300 0.122 0.000 1.039 14 R CA -0.637 55.486 56.100 0.038 0.000 0.909 14 R CB 1.841 32.104 30.300 -0.061 0.000 1.195 14 R HN 0.736 nan 8.270 nan 0.000 0.438 15 L N 1.515 122.789 121.223 0.084 0.000 2.611 15 L HA 0.206 4.546 4.340 -0.001 0.000 0.229 15 L C 0.376 177.307 176.870 0.102 0.000 1.137 15 L CA 0.383 55.274 54.840 0.085 0.000 0.901 15 L CB -0.187 41.903 42.059 0.051 0.000 1.098 15 L HN 0.359 nan 8.230 nan 0.000 0.456 16 K N 0.758 121.245 120.400 0.146 0.000 2.464 16 K HA 0.431 4.750 4.320 -0.001 0.000 0.253 16 K C -0.258 176.480 176.600 0.229 0.000 0.933 16 K CA -0.641 55.733 56.287 0.144 0.000 0.801 16 K CB 1.840 34.403 32.500 0.106 0.000 1.271 16 K HN -0.108 nan 8.250 nan 0.000 0.430 17 I N 4.851 125.525 120.570 0.173 0.000 2.948 17 I HA -0.051 4.119 4.170 -0.001 0.000 0.303 17 I C -0.055 176.230 176.117 0.281 0.000 1.224 17 I CA 0.665 62.070 61.300 0.176 0.000 1.442 17 I CB -0.379 37.694 38.000 0.121 0.000 1.328 17 I HN 0.723 nan 8.210 nan 0.000 0.578 18 Y N 3.635 124.041 120.300 0.176 0.000 2.744 18 Y HA 0.639 5.188 4.550 -0.001 0.000 0.330 18 Y C -1.412 174.529 175.900 0.069 0.000 1.263 18 Y CA -1.528 56.641 58.100 0.115 0.000 1.065 18 Y CB 1.044 39.542 38.460 0.063 0.000 1.306 18 Y HN 0.292 nan 8.280 nan 0.000 0.459 19 K N 1.363 121.866 120.400 0.172 0.000 2.203 19 K HA 0.340 4.659 4.320 -0.001 0.000 0.251 19 K C -1.315 175.366 176.600 0.135 0.000 0.944 19 K CA -0.877 55.366 56.287 -0.073 0.000 0.829 19 K CB 1.751 34.135 32.500 -0.193 0.000 1.125 19 K HN 0.849 nan 8.250 nan 0.000 0.430 20 D N -0.493 119.894 120.400 -0.021 0.000 2.466 20 D HA 0.070 4.709 4.640 -0.001 0.000 0.262 20 D C 0.644 176.939 176.300 -0.007 0.000 1.177 20 D CA -0.455 53.593 54.000 0.079 0.000 1.035 20 D CB 0.362 41.212 40.800 0.083 0.000 1.105 20 D HN 0.391 nan 8.370 nan 0.000 0.551 21 T N -0.681 113.888 114.554 0.025 0.000 2.822 21 T HA -0.133 4.216 4.350 -0.001 0.000 0.270 21 T C 1.113 175.761 174.700 -0.087 0.000 1.064 21 T CA 1.270 63.361 62.100 -0.015 0.000 1.131 21 T CB -0.147 68.734 68.868 0.021 0.000 0.858 21 T HN 0.415 nan 8.240 nan 0.000 0.483 22 E N -0.057 120.049 120.200 -0.156 0.000 2.318 22 E HA 0.198 4.548 4.350 -0.001 0.000 0.193 22 E C 1.840 178.086 176.600 -0.589 0.000 0.998 22 E CA 0.676 56.880 56.400 -0.325 0.000 0.859 22 E CB 0.088 29.568 29.700 -0.367 0.000 0.812 22 E HN 0.606 nan 8.360 nan 0.000 0.492 23 G N 0.307 108.792 108.800 -0.526 0.000 2.192 23 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.193 23 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.193 23 G C -0.264 174.287 174.900 -0.581 0.000 0.999 23 G CA -0.196 44.596 45.100 -0.514 0.000 0.659 23 G HN 0.118 nan 8.290 nan 0.000 0.503 24 Y N 0.057 120.242 120.300 -0.192 0.000 2.301 24 Y HA 0.632 5.181 4.550 -0.001 0.000 0.325 24 Y C 0.698 176.414 175.900 -0.307 0.000 1.203 24 Y CA -1.549 56.414 58.100 -0.230 0.000 1.255 24 Y CB 0.357 38.752 38.460 -0.108 0.000 1.232 24 Y HN 0.128 nan 8.280 nan 0.000 0.501 25 Y N 1.441 121.778 120.300 0.063 0.000 2.650 25 Y HA 0.190 4.739 4.550 -0.001 0.000 0.342 25 Y C 0.592 176.391 175.900 -0.169 0.000 1.110 25 Y CA 0.131 58.189 58.100 -0.070 0.000 1.438 25 Y CB -0.175 38.269 38.460 -0.027 0.000 1.181 25 Y HN 0.558 nan 8.280 nan 0.000 0.526 26 T N 4.696 119.084 114.554 -0.277 0.000 2.926 26 T HA 0.761 5.111 4.350 -0.001 0.000 0.289 26 T C -0.879 173.545 174.700 -0.460 0.000 1.054 26 T CA -0.749 61.075 62.100 -0.460 0.000 1.015 26 T CB 1.953 70.389 68.868 -0.720 0.000 1.167 26 T HN 0.525 nan 8.240 nan 0.000 0.526 27 I N -1.042 119.439 120.570 -0.149 0.000 3.099 27 I HA 0.500 4.670 4.170 -0.001 0.000 0.308 27 I C 0.730 177.001 176.117 0.257 0.000 1.405 27 I CA 0.055 61.428 61.300 0.123 0.000 0.953 27 I CB 1.484 39.560 38.000 0.128 0.000 1.324 27 I HN 0.853 nan 8.210 nan 0.000 0.495 28 G N 4.049 112.997 108.800 0.246 0.000 2.660 28 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.321 28 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.321 28 G C 0.050 175.040 174.900 0.149 0.000 1.246 28 G CA 0.694 45.892 45.100 0.164 0.000 1.000 28 G HN 0.702 nan 8.290 nan 0.000 0.550 29 I N 2.564 123.179 120.570 0.076 0.000 2.325 29 I HA 0.477 4.647 4.170 -0.001 0.000 0.285 29 I C 1.418 177.640 176.117 0.175 0.000 1.128 29 I CA 0.830 62.093 61.300 -0.061 0.000 1.261 29 I CB 0.152 37.780 38.000 -0.621 0.000 1.529 29 I HN 1.626 nan 8.210 nan 0.000 0.557 30 G N 2.479 111.445 108.800 0.276 0.000 2.153 30 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.252 30 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.252 30 G C 0.216 175.249 174.900 0.222 0.000 0.994 30 G CA -0.038 45.265 45.100 0.339 0.000 0.698 30 G HN 0.710 nan 8.290 nan 0.000 0.521 31 H N -0.071 119.065 119.070 0.110 0.000 3.004 31 H HA 0.506 5.062 4.556 -0.001 0.000 0.267 31 H C 0.728 176.037 175.328 -0.031 0.000 1.165 31 H CA -0.810 55.251 56.048 0.022 0.000 1.450 31 H CB 0.226 30.026 29.762 0.064 0.000 1.488 31 H HN 0.331 nan 8.280 nan 0.000 0.478 32 L N 5.912 126.879 121.223 -0.426 0.000 2.584 32 L HA -0.006 4.333 4.340 -0.001 0.000 0.272 32 L C -0.057 176.576 176.870 -0.395 0.000 1.195 32 L CA 0.613 55.258 54.840 -0.324 0.000 0.920 32 L CB -0.003 41.903 42.059 -0.255 0.000 1.173 32 L HN 0.845 nan 8.230 nan 0.000 0.489 33 L N 3.038 124.158 121.223 -0.172 0.000 2.121 33 L HA 0.202 4.542 4.340 -0.001 0.000 0.200 33 L C 0.906 177.737 176.870 -0.064 0.000 1.077 33 L CA 0.926 55.717 54.840 -0.082 0.000 0.766 33 L CB -0.155 41.920 42.059 0.027 0.000 0.931 33 L HN 0.768 nan 8.230 nan 0.000 0.452 34 T N -1.654 112.897 114.554 -0.005 0.000 2.932 34 T HA 0.240 4.590 4.350 -0.001 0.000 0.318 34 T C -0.321 174.368 174.700 -0.017 0.000 1.265 34 T CA -0.702 61.388 62.100 -0.016 0.000 1.036 34 T CB 1.585 70.473 68.868 0.034 0.000 1.209 34 T HN 0.047 nan 8.240 nan 0.000 0.484 35 K N 1.539 121.832 120.400 -0.180 0.000 2.404 35 K HA 0.177 4.497 4.320 -0.001 0.000 0.194 35 K C 0.765 177.406 176.600 0.068 0.000 1.023 35 K CA -0.121 55.957 56.287 -0.348 0.000 1.094 35 K CB 0.391 32.462 32.500 -0.715 0.000 0.841 35 K HN 0.475 nan 8.250 nan 0.000 0.523 36 S N 1.820 117.585 115.700 0.108 0.000 2.499 36 S HA 0.206 4.675 4.470 -0.001 0.000 0.279 36 S C -1.892 172.859 174.600 0.252 0.000 1.219 36 S CA -1.537 56.746 58.200 0.139 0.000 1.062 36 S CB 1.188 64.431 63.200 0.071 0.000 0.978 36 S HN -0.143 nan 8.310 nan 0.000 0.489 37 P HA -0.042 nan 4.420 nan 0.000 0.224 37 P C 0.346 177.820 177.300 0.290 0.000 1.142 37 P CA 0.685 63.933 63.100 0.246 0.000 0.778 37 P CB -0.091 31.692 31.700 0.137 0.000 0.764 38 S N -0.166 115.632 115.700 0.164 0.000 2.474 38 S HA 0.150 4.620 4.470 -0.001 0.000 0.276 38 S C 1.041 175.541 174.600 -0.167 0.000 1.227 38 S CA -0.741 57.483 58.200 0.040 0.000 1.050 38 S CB -0.007 63.194 63.200 0.001 0.000 0.939 38 S HN -0.103 nan 8.310 nan 0.000 0.490 39 L N 5.846 126.913 121.223 -0.260 0.000 2.275 39 L HA 0.051 4.391 4.340 -0.001 0.000 0.215 39 L C 1.752 178.413 176.870 -0.350 0.000 1.119 39 L CA 1.718 56.201 54.840 -0.596 0.000 0.790 39 L CB -0.534 41.335 42.059 -0.318 0.000 0.919 39 L HN 0.674 nan 8.230 nan 0.000 0.443 40 N N -0.164 118.427 118.700 -0.182 0.000 2.354 40 N HA 0.010 4.749 4.740 -0.001 0.000 0.179 40 N C 1.750 177.193 175.510 -0.112 0.000 1.021 40 N CA 1.108 54.087 53.050 -0.119 0.000 0.887 40 N CB -0.034 38.415 38.487 -0.064 0.000 0.974 40 N HN 0.500 nan 8.380 nan 0.000 0.437 41 A N 0.824 123.576 122.820 -0.113 0.000 2.014 41 A HA 0.169 4.489 4.320 -0.001 0.000 0.218 41 A C 2.291 179.815 177.584 -0.100 0.000 1.163 41 A CA 1.354 53.345 52.037 -0.076 0.000 0.652 41 A CB -0.299 18.679 19.000 -0.036 0.000 0.808 41 A HN 0.276 nan 8.150 nan 0.000 0.449 42 A N 0.092 122.791 122.820 -0.201 0.000 1.872 42 A HA -0.075 4.245 4.320 -0.001 0.000 0.214 42 A C 2.073 179.578 177.584 -0.132 0.000 1.187 42 A CA 1.631 53.544 52.037 -0.206 0.000 0.614 42 A CB -0.369 18.334 19.000 -0.495 0.000 0.826 42 A HN 0.464 nan 8.150 nan 0.000 0.442 43 K N -0.204 120.106 120.400 -0.151 0.000 2.147 43 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 43 K C 2.411 178.982 176.600 -0.048 0.000 1.049 43 K CA 1.340 57.576 56.287 -0.084 0.000 0.936 43 K CB -0.130 32.320 32.500 -0.083 0.000 0.722 43 K HN 0.496 nan 8.250 nan 0.000 0.446 44 S N 0.770 116.440 115.700 -0.050 0.000 2.371 44 S HA -0.127 4.342 4.470 -0.001 0.000 0.224 44 S C 1.808 176.399 174.600 -0.016 0.000 1.029 44 S CA 1.002 59.184 58.200 -0.030 0.000 0.978 44 S CB -0.060 63.122 63.200 -0.031 0.000 0.833 44 S HN 0.169 nan 8.310 nan 0.000 0.466 45 E N 1.072 121.262 120.200 -0.017 0.000 2.058 45 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 45 E C 2.107 178.722 176.600 0.024 0.000 0.997 45 E CA 1.106 57.508 56.400 0.003 0.000 0.801 45 E CB -0.771 28.930 29.700 0.001 0.000 0.746 45 E HN 0.512 nan 8.360 nan 0.000 0.450 46 L N 1.807 123.042 121.223 0.020 0.000 2.042 46 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 46 L C 1.531 178.413 176.870 0.019 0.000 1.076 46 L CA 1.982 56.843 54.840 0.034 0.000 0.749 46 L CB -0.528 41.547 42.059 0.026 0.000 0.893 46 L HN -0.074 nan 8.230 nan 0.000 0.432 47 D N -0.480 119.923 120.400 0.006 0.000 2.178 47 D HA -0.207 4.432 4.640 -0.001 0.000 0.201 47 D C 2.134 178.437 176.300 0.005 0.000 0.980 47 D CA 1.341 55.343 54.000 0.003 0.000 0.842 47 D CB -0.028 40.770 40.800 -0.003 0.000 0.948 47 D HN 0.461 nan 8.370 nan 0.000 0.472 48 K N 0.705 121.109 120.400 0.008 0.000 2.025 48 K HA -0.042 4.278 4.320 -0.001 0.000 0.207 48 K C 2.000 178.608 176.600 0.014 0.000 1.049 48 K CA 1.288 57.581 56.287 0.009 0.000 0.933 48 K CB -0.072 32.434 32.500 0.010 0.000 0.714 48 K HN -0.004 nan 8.250 nan 0.000 0.438 49 A N 1.079 123.914 122.820 0.024 0.000 1.940 49 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 49 A C 1.973 179.553 177.584 -0.007 0.000 1.176 49 A CA 1.384 53.434 52.037 0.020 0.000 0.631 49 A CB -0.405 18.627 19.000 0.053 0.000 0.814 49 A HN 0.355 nan 8.150 nan 0.000 0.446 50 I N -1.624 118.944 120.570 -0.005 0.000 3.030 50 I HA 0.118 4.288 4.170 -0.001 0.000 0.270 50 I C 1.924 178.040 176.117 -0.002 0.000 1.211 50 I CA 1.142 62.438 61.300 -0.007 0.000 1.479 50 I CB -1.275 36.724 38.000 -0.002 0.000 1.105 50 I HN 0.534 nan 8.210 nan 0.000 0.447 51 G N 2.316 111.117 108.800 0.001 0.000 2.143 51 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.249 51 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.249 51 G C 0.477 175.378 174.900 0.001 0.000 0.981 51 G CA 0.534 45.635 45.100 0.001 0.000 0.665 51 G HN 0.571 nan 8.290 nan 0.000 0.528 52 R N -1.615 118.887 120.500 0.002 0.000 2.795 52 R HA 0.596 4.936 4.340 -0.001 0.000 0.268 52 R C -0.868 175.433 176.300 0.002 0.000 1.041 52 R CA -0.865 55.236 56.100 0.002 0.000 0.927 52 R CB 0.408 30.710 30.300 0.003 0.000 1.235 52 R HN 0.026 nan 8.270 nan 0.000 0.463 53 N N 0.299 119.000 118.700 0.001 0.000 2.415 53 N HA 0.049 4.788 4.740 -0.001 0.000 0.250 53 N C 0.420 175.932 175.510 0.002 0.000 1.127 53 N CA 0.087 53.138 53.050 0.000 0.000 0.945 53 N CB 1.197 39.684 38.487 -0.000 0.000 1.196 53 N HN 0.695 nan 8.380 nan 0.000 0.499 54 T N 0.079 114.635 114.554 0.002 0.000 3.015 54 T HA 0.096 4.446 4.350 -0.001 0.000 0.250 54 T C 0.831 175.535 174.700 0.006 0.000 1.057 54 T CA -0.077 62.027 62.100 0.006 0.000 1.066 54 T CB -0.020 68.854 68.868 0.011 0.000 0.959 54 T HN 0.492 nan 8.240 nan 0.000 0.488 55 N N 0.988 119.688 118.700 0.000 0.000 2.747 55 N HA -0.144 4.595 4.740 -0.001 0.000 0.249 55 N C 0.880 176.392 175.510 0.004 0.000 1.107 55 N CA 1.432 54.482 53.050 -0.000 0.000 0.707 55 N CB -1.616 36.873 38.487 0.003 0.000 1.054 55 N HN 1.155 nan 8.380 nan 0.000 0.555 56 G N -2.512 106.291 108.800 0.004 0.000 2.153 56 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.252 56 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.252 56 G C -0.172 174.751 174.900 0.038 0.000 0.994 56 G CA 0.445 45.554 45.100 0.015 0.000 0.698 56 G HN 0.877 nan 8.290 nan 0.000 0.521 57 V N 1.418 121.352 119.914 0.033 0.000 2.686 57 V HA 0.764 4.884 4.120 -0.001 0.000 0.306 57 V C 0.370 176.485 176.094 0.035 0.000 1.065 57 V CA -0.441 61.883 62.300 0.040 0.000 0.894 57 V CB 1.910 33.753 31.823 0.033 0.000 1.004 57 V HN 0.740 nan 8.190 nan 0.000 0.424 58 I N 1.089 121.684 120.570 0.042 0.000 3.042 58 I HA 0.887 5.057 4.170 -0.001 0.000 0.310 58 I C 0.197 176.334 176.117 0.033 0.000 1.117 58 I CA -0.651 60.669 61.300 0.034 0.000 1.003 58 I CB 2.613 40.635 38.000 0.036 0.000 1.228 58 I HN 0.642 nan 8.210 nan 0.000 0.443 59 T N -0.748 113.822 114.554 0.027 0.000 2.902 59 T HA 0.275 4.625 4.350 -0.001 0.000 0.280 59 T C 0.829 175.547 174.700 0.030 0.000 0.992 59 T CA -0.418 61.697 62.100 0.025 0.000 1.015 59 T CB 1.792 70.671 68.868 0.019 0.000 1.044 59 T HN 0.945 nan 8.240 nan 0.000 0.520 60 K N 0.447 120.864 120.400 0.028 0.000 2.113 60 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 60 K C 1.384 178.008 176.600 0.041 0.000 1.047 60 K CA 2.060 58.367 56.287 0.033 0.000 0.928 60 K CB -0.389 32.126 32.500 0.025 0.000 0.716 60 K HN 0.620 nan 8.250 nan 0.000 0.446 61 D N 0.630 121.049 120.400 0.032 0.000 2.144 61 D HA -0.135 4.504 4.640 -0.001 0.000 0.199 61 D C 1.631 177.954 176.300 0.038 0.000 0.984 61 D CA 1.208 55.227 54.000 0.032 0.000 0.834 61 D CB -0.011 40.801 40.800 0.020 0.000 0.955 61 D HN 0.429 nan 8.370 nan 0.000 0.465 62 E N 0.165 120.385 120.200 0.032 0.000 2.107 62 E HA -0.023 4.326 4.350 -0.001 0.000 0.191 62 E C 2.017 178.637 176.600 0.034 0.000 0.982 62 E CA 0.801 57.216 56.400 0.026 0.000 0.809 62 E CB 0.032 29.742 29.700 0.017 0.000 0.756 62 E HN 0.180 nan 8.360 nan 0.000 0.459 63 A N 1.033 123.884 122.820 0.052 0.000 2.014 63 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 63 A C 1.810 179.477 177.584 0.137 0.000 1.163 63 A CA 1.102 53.183 52.037 0.073 0.000 0.652 63 A CB -0.178 18.861 19.000 0.065 0.000 0.808 63 A HN 0.128 nan 8.150 nan 0.000 0.449 64 E N -0.587 119.697 120.200 0.140 0.000 2.112 64 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 64 E C 1.992 178.713 176.600 0.201 0.000 0.979 64 E CA 1.079 57.610 56.400 0.218 0.000 0.814 64 E CB -0.045 29.744 29.700 0.149 0.000 0.762 64 E HN 0.628 nan 8.360 nan 0.000 0.460 65 K N 1.139 121.606 120.400 0.112 0.000 2.057 65 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 65 K C 1.996 178.649 176.600 0.088 0.000 1.049 65 K CA 0.944 57.277 56.287 0.076 0.000 0.931 65 K CB -0.015 32.507 32.500 0.035 0.000 0.714 65 K HN 0.042 nan 8.250 nan 0.000 0.440 66 L N -0.065 121.199 121.223 0.069 0.000 2.056 66 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 66 L C 2.395 179.396 176.870 0.218 0.000 1.078 66 L CA 0.876 55.721 54.840 0.009 0.000 0.749 66 L CB -0.553 41.376 42.059 -0.218 0.000 0.901 66 L HN 0.217 nan 8.230 nan 0.000 0.433 67 F N 1.674 121.705 119.950 0.134 0.000 2.102 67 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 67 F C 2.432 178.408 175.800 0.292 0.000 1.105 67 F CA 1.427 59.580 58.000 0.255 0.000 1.239 67 F CB -0.615 38.527 39.000 0.238 0.000 0.991 67 F HN 0.106 nan 8.300 nan 0.000 0.474 68 N N 0.619 119.472 118.700 0.255 0.000 2.069 68 N HA -0.208 4.531 4.740 -0.001 0.000 0.191 68 N C 1.857 177.452 175.510 0.140 0.000 1.031 68 N CA 1.742 54.893 53.050 0.169 0.000 0.852 68 N CB -0.638 37.906 38.487 0.095 0.000 1.018 68 N HN 0.509 nan 8.380 nan 0.000 0.423 69 Q N 0.298 120.177 119.800 0.131 0.000 2.096 69 Q HA -0.121 4.219 4.340 -0.001 0.000 0.204 69 Q C 1.091 177.164 176.000 0.123 0.000 0.982 69 Q CA 1.222 57.086 55.803 0.102 0.000 0.850 69 Q CB -0.044 28.739 28.738 0.074 0.000 0.901 69 Q HN 0.368 nan 8.270 nan 0.000 0.422 70 D N -0.147 120.375 120.400 0.203 0.000 2.178 70 D HA -0.097 4.543 4.640 -0.001 0.000 0.202 70 D C 1.950 178.398 176.300 0.247 0.000 0.974 70 D CA 0.789 54.926 54.000 0.229 0.000 0.841 70 D CB -0.031 40.959 40.800 0.318 0.000 0.953 70 D HN 0.059 nan 8.370 nan 0.000 0.478 71 V N 1.028 121.047 119.914 0.175 0.000 2.379 71 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 71 V C 2.134 178.222 176.094 -0.009 0.000 1.044 71 V CA 1.634 63.921 62.300 -0.022 0.000 1.036 71 V CB -0.390 31.105 31.823 -0.546 0.000 0.664 71 V HN 0.064 nan 8.190 nan 0.000 0.453 72 D N 0.536 120.952 120.400 0.027 0.000 2.104 72 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 72 D C 2.138 178.445 176.300 0.013 0.000 0.994 72 D CA 1.725 55.741 54.000 0.027 0.000 0.830 72 D CB -0.179 40.649 40.800 0.047 0.000 0.959 72 D HN 0.353 nan 8.370 nan 0.000 0.452 73 A N 0.422 123.258 122.820 0.028 0.000 1.940 73 A HA -0.014 4.306 4.320 -0.001 0.000 0.219 73 A C 2.367 179.948 177.584 -0.006 0.000 1.176 73 A CA 2.414 54.456 52.037 0.009 0.000 0.631 73 A CB -1.066 17.943 19.000 0.015 0.000 0.814 73 A HN 0.333 nan 8.150 nan 0.000 0.446 74 A N -0.475 122.358 122.820 0.021 0.000 1.858 74 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 74 A C 2.240 179.798 177.584 -0.043 0.000 1.190 74 A CA 1.892 53.938 52.037 0.016 0.000 0.617 74 A CB -1.126 17.941 19.000 0.110 0.000 0.827 74 A HN 0.437 nan 8.150 nan 0.000 0.443 75 V N 0.098 119.979 119.914 -0.056 0.000 2.282 75 V HA -0.322 3.798 4.120 -0.001 0.000 0.249 75 V C 2.672 178.671 176.094 -0.159 0.000 1.057 75 V CA 2.447 64.672 62.300 -0.126 0.000 1.032 75 V CB -0.876 30.897 31.823 -0.082 0.000 0.645 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N -0.059 120.386 120.500 -0.092 0.000 2.096 76 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 76 R C 2.473 178.722 176.300 -0.085 0.000 1.127 76 R CA 1.355 57.407 56.100 -0.081 0.000 0.968 76 R CB -0.776 29.497 30.300 -0.045 0.000 0.861 76 R HN 0.615 nan 8.270 nan 0.000 0.440 77 G N 1.091 109.845 108.800 -0.076 0.000 2.422 77 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.218 77 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.218 77 G C 1.439 176.283 174.900 -0.094 0.000 1.146 77 G CA 0.461 45.518 45.100 -0.071 0.000 0.769 77 G HN 0.152 nan 8.290 nan 0.000 0.547 78 I N 0.459 120.947 120.570 -0.137 0.000 2.142 78 I HA -0.156 4.014 4.170 -0.001 0.000 0.240 78 I C 2.624 178.629 176.117 -0.186 0.000 1.078 78 I CA 0.904 62.096 61.300 -0.180 0.000 1.343 78 I CB -0.203 37.610 38.000 -0.311 0.000 1.046 78 I HN 0.116 nan 8.210 nan 0.000 0.405 79 L N -0.115 120.974 121.223 -0.224 0.000 2.275 79 L HA -0.139 4.200 4.340 -0.001 0.000 0.215 79 L C 2.308 179.126 176.870 -0.087 0.000 1.119 79 L CA 0.986 55.725 54.840 -0.167 0.000 0.790 79 L CB -0.489 41.471 42.059 -0.164 0.000 0.919 79 L HN 0.183 nan 8.230 nan 0.000 0.443 80 R N -0.285 120.170 120.500 -0.076 0.000 2.334 80 R HA 0.086 4.426 4.340 -0.001 0.000 0.216 80 R C 0.324 176.601 176.300 -0.039 0.000 0.905 80 R CA -0.132 55.940 56.100 -0.048 0.000 1.064 80 R CB 0.169 30.443 30.300 -0.044 0.000 1.046 80 R HN 0.210 nan 8.270 nan 0.000 0.508 81 N N -0.013 118.661 118.700 -0.044 0.000 2.392 81 N HA 0.129 4.869 4.740 -0.001 0.000 0.283 81 N C 0.283 175.783 175.510 -0.017 0.000 1.003 81 N CA 0.056 53.088 53.050 -0.030 0.000 0.892 81 N CB 1.915 40.381 38.487 -0.035 0.000 1.193 81 N HN -0.013 nan 8.380 nan 0.000 0.487 82 A N 4.134 126.949 122.820 -0.009 0.000 1.972 82 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 82 A C 1.868 179.456 177.584 0.006 0.000 1.169 82 A CA 1.507 53.544 52.037 -0.001 0.000 0.635 82 A CB -0.019 18.981 19.000 -0.000 0.000 0.810 82 A HN 0.707 nan 8.150 nan 0.000 0.446 83 K N -0.646 119.758 120.400 0.007 0.000 2.211 83 K HA 0.269 4.589 4.320 -0.001 0.000 0.201 83 K C 1.706 178.319 176.600 0.021 0.000 1.052 83 K CA 0.528 56.824 56.287 0.016 0.000 0.973 83 K CB -0.134 32.377 32.500 0.019 0.000 0.766 83 K HN 0.456 nan 8.250 nan 0.000 0.466 84 L N 0.426 121.656 121.223 0.011 0.000 2.095 84 L HA -0.029 4.311 4.340 -0.001 0.000 0.204 84 L C 2.348 179.243 176.870 0.041 0.000 1.080 84 L CA 0.929 55.780 54.840 0.017 0.000 0.759 84 L CB -0.332 41.718 42.059 -0.015 0.000 0.914 84 L HN 0.120 nan 8.230 nan 0.000 0.439 85 K N 0.694 121.105 120.400 0.018 0.000 2.044 85 K HA -0.185 4.134 4.320 -0.001 0.000 0.210 85 K C -0.589 176.065 176.600 0.091 0.000 1.049 85 K CA 1.786 58.094 56.287 0.034 0.000 0.927 85 K CB -0.765 31.735 32.500 -0.000 0.000 0.713 85 K HN 0.169 nan 8.250 nan 0.000 0.443 86 P HA -0.108 nan 4.420 nan 0.000 0.216 86 P C 1.458 178.808 177.300 0.083 0.000 1.153 86 P CA 0.958 64.098 63.100 0.066 0.000 0.844 86 P CB -0.005 31.719 31.700 0.041 0.000 0.787 87 V N -0.949 119.019 119.914 0.090 0.000 2.295 87 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 87 V C 2.463 178.632 176.094 0.124 0.000 1.049 87 V CA 1.833 64.190 62.300 0.095 0.000 1.024 87 V CB -1.553 30.326 31.823 0.092 0.000 0.648 87 V HN -0.004 nan 8.190 nan 0.000 0.447 88 Y N 1.413 121.725 120.300 0.019 0.000 2.128 88 Y HA -0.276 4.273 4.550 -0.002 0.000 0.284 88 Y C 2.441 178.353 175.900 0.020 0.000 1.154 88 Y CA 2.153 60.262 58.100 0.015 0.000 1.149 88 Y CB -0.308 38.155 38.460 0.004 0.000 0.976 88 Y HN 0.312 nan 8.280 nan 0.000 0.505 89 D N -0.810 119.717 120.400 0.211 0.000 2.182 89 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 89 D C 2.345 178.667 176.300 0.037 0.000 0.986 89 D CA 1.668 55.739 54.000 0.117 0.000 0.847 89 D CB -0.505 40.358 40.800 0.105 0.000 0.942 89 D HN 0.473 nan 8.370 nan 0.000 0.467 90 S N -0.607 115.117 115.700 0.040 0.000 2.561 90 S HA 0.024 4.493 4.470 -0.001 0.000 0.225 90 S C 0.969 175.586 174.600 0.030 0.000 0.977 90 S CA -0.128 58.091 58.200 0.032 0.000 0.926 90 S CB -0.147 63.076 63.200 0.038 0.000 0.769 90 S HN 0.087 nan 8.310 nan 0.000 0.533 91 L N 2.627 123.833 121.223 -0.029 0.000 2.416 91 L HA 0.414 4.754 4.340 -0.001 0.000 0.262 91 L C 0.630 177.437 176.870 -0.106 0.000 1.093 91 L CA -1.027 53.792 54.840 -0.036 0.000 0.801 91 L CB 0.596 42.594 42.059 -0.102 0.000 1.191 91 L HN 0.369 nan 8.230 nan 0.000 0.459 92 D N 0.811 121.151 120.400 -0.100 0.000 2.414 92 D HA 0.071 4.711 4.640 -0.001 0.000 0.251 92 D C 0.726 176.911 176.300 -0.192 0.000 1.252 92 D CA -0.162 53.760 54.000 -0.130 0.000 0.999 92 D CB 1.390 42.110 40.800 -0.133 0.000 1.093 92 D HN 0.565 nan 8.370 nan 0.000 0.515 93 A N 0.350 123.076 122.820 -0.158 0.000 1.969 93 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 93 A C 2.344 179.811 177.584 -0.195 0.000 1.169 93 A CA 1.098 53.049 52.037 -0.144 0.000 0.635 93 A CB -0.720 18.251 19.000 -0.049 0.000 0.810 93 A HN 0.422 nan 8.150 nan 0.000 0.445 94 V N -0.006 119.716 119.914 -0.319 0.000 2.283 94 V HA -0.235 3.885 4.120 -0.001 0.000 0.243 94 V C 2.563 178.350 176.094 -0.512 0.000 1.039 94 V CA 2.088 64.023 62.300 -0.608 0.000 1.016 94 V CB -0.811 30.516 31.823 -0.826 0.000 0.650 94 V HN 0.523 nan 8.190 nan 0.000 0.449 95 R N -0.174 120.081 120.500 -0.408 0.000 2.127 95 R HA -0.157 4.183 4.340 -0.001 0.000 0.238 95 R C 2.498 178.666 176.300 -0.221 0.000 1.134 95 R CA 1.432 57.343 56.100 -0.315 0.000 0.975 95 R CB -0.379 29.722 30.300 -0.331 0.000 0.865 95 R HN 0.481 nan 8.270 nan 0.000 0.447 96 R N 0.236 120.580 120.500 -0.261 0.000 2.096 96 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 96 R C 2.334 178.595 176.300 -0.065 0.000 1.127 96 R CA 1.366 57.295 56.100 -0.285 0.000 0.968 96 R CB -0.325 29.659 30.300 -0.527 0.000 0.861 96 R HN 0.218 nan 8.270 nan 0.000 0.440 97 A N 1.136 123.913 122.820 -0.071 0.000 1.933 97 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 97 A C 2.356 179.950 177.584 0.017 0.000 1.175 97 A CA 1.624 53.676 52.037 0.026 0.000 0.628 97 A CB -0.585 18.495 19.000 0.134 0.000 0.814 97 A HN 0.400 nan 8.150 nan 0.000 0.444 98 A N -0.580 122.213 122.820 -0.044 0.000 1.883 98 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 98 A C 2.112 179.715 177.584 0.033 0.000 1.186 98 A CA 1.782 53.825 52.037 0.009 0.000 0.624 98 A CB -0.603 18.382 19.000 -0.025 0.000 0.822 98 A HN 0.580 nan 8.150 nan 0.000 0.444 99 L N -0.125 121.112 121.223 0.023 0.000 2.141 99 L HA -0.037 4.302 4.340 -0.001 0.000 0.209 99 L C 2.175 179.074 176.870 0.048 0.000 1.094 99 L CA 1.458 56.316 54.840 0.030 0.000 0.763 99 L CB -0.353 41.765 42.059 0.098 0.000 0.908 99 L HN 0.447 nan 8.230 nan 0.000 0.437 100 I N -0.765 119.858 120.570 0.089 0.000 2.394 100 I HA -0.249 3.921 4.170 -0.001 0.000 0.251 100 I C 2.283 178.441 176.117 0.069 0.000 1.136 100 I CA 0.894 62.239 61.300 0.076 0.000 1.425 100 I CB -0.533 37.507 38.000 0.067 0.000 1.079 100 I HN 0.408 nan 8.210 nan 0.000 0.425 101 N N 1.641 120.377 118.700 0.059 0.000 2.058 101 N HA -0.186 4.554 4.740 -0.001 0.000 0.191 101 N C 1.985 177.573 175.510 0.131 0.000 1.037 101 N CA 1.764 54.866 53.050 0.087 0.000 0.848 101 N CB -0.096 38.464 38.487 0.121 0.000 1.021 101 N HN 0.252 nan 8.380 nan 0.000 0.422 102 M N 0.124 119.740 119.600 0.027 0.000 2.080 102 M HA -0.153 4.326 4.480 -0.001 0.000 0.260 102 M C 2.280 178.505 176.300 -0.124 0.000 1.068 102 M CA 1.254 56.459 55.300 -0.158 0.000 1.109 102 M CB -0.306 32.066 32.600 -0.380 0.000 1.342 102 M HN -0.046 nan 8.290 nan 0.000 0.405 103 V N -0.125 119.756 119.914 -0.055 0.000 2.343 103 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 103 V C 2.129 178.249 176.094 0.044 0.000 1.051 103 V CA 1.895 64.173 62.300 -0.036 0.000 1.036 103 V CB -0.806 30.998 31.823 -0.032 0.000 0.654 103 V HN 0.373 nan 8.190 nan 0.000 0.451 104 F N 0.517 120.448 119.950 -0.032 0.000 2.126 104 F HA -0.264 4.262 4.527 -0.001 0.000 0.299 104 F C 2.568 178.384 175.800 0.025 0.000 1.096 104 F CA 2.437 60.445 58.000 0.012 0.000 1.255 104 F CB -0.099 38.931 39.000 0.050 0.000 0.997 104 F HN 0.129 nan 8.300 nan 0.000 0.479 105 Q N -0.055 119.903 119.800 0.264 0.000 2.062 105 Q HA -0.135 4.205 4.340 -0.001 0.000 0.196 105 Q C 1.980 178.009 176.000 0.048 0.000 0.967 105 Q CA 1.653 57.573 55.803 0.195 0.000 0.832 105 Q CB -0.038 28.861 28.738 0.269 0.000 0.899 105 Q HN 0.615 nan 8.270 nan 0.000 0.442 106 M N -2.074 117.501 119.600 -0.042 0.000 2.333 106 M HA 0.380 4.859 4.480 -0.001 0.000 0.257 106 M C 0.376 176.632 176.300 -0.075 0.000 1.078 106 M CA 0.546 55.804 55.300 -0.071 0.000 1.005 106 M CB 1.135 33.657 32.600 -0.131 0.000 1.444 106 M HN 0.106 nan 8.290 nan 0.000 0.496 107 G N 2.252 111.002 108.800 -0.084 0.000 2.755 107 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.686 107 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.686 107 G C -0.021 174.832 174.900 -0.080 0.000 1.427 107 G CA 0.150 45.201 45.100 -0.081 0.000 0.873 107 G HN 0.665 nan 8.290 nan 0.000 0.580 108 E N -0.297 119.863 120.200 -0.067 0.000 2.038 108 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 108 E C 2.473 179.047 176.600 -0.043 0.000 1.000 108 E CA 2.216 58.581 56.400 -0.059 0.000 0.803 108 E CB -0.317 29.352 29.700 -0.051 0.000 0.750 108 E HN 0.628 nan 8.360 nan 0.000 0.448 109 T N 0.105 114.641 114.554 -0.031 0.000 2.720 109 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 109 T C 1.645 176.353 174.700 0.013 0.000 1.037 109 T CA 1.274 63.369 62.100 -0.009 0.000 1.144 109 T CB -0.720 68.142 68.868 -0.011 0.000 0.864 109 T HN 0.464 nan 8.240 nan 0.000 0.444 110 G N 1.173 109.975 108.800 0.003 0.000 2.480 110 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 110 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 110 G C 1.708 176.654 174.900 0.078 0.000 1.200 110 G CA 1.105 46.234 45.100 0.048 0.000 0.782 110 G HN 0.442 nan 8.290 nan 0.000 0.554 111 V N 1.754 121.603 119.914 -0.108 0.000 2.343 111 V HA -0.134 3.985 4.120 -0.001 0.000 0.247 111 V C 3.338 179.412 176.094 -0.034 0.000 1.051 111 V CA 1.958 64.103 62.300 -0.257 0.000 1.036 111 V CB -1.001 30.629 31.823 -0.321 0.000 0.654 111 V HN 0.488 nan 8.190 nan 0.000 0.451 112 A N 0.650 123.472 122.820 0.003 0.000 2.076 112 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 112 A C 2.314 179.952 177.584 0.091 0.000 1.160 112 A CA 1.759 53.818 52.037 0.035 0.000 0.653 112 A CB -0.979 18.030 19.000 0.015 0.000 0.801 112 A HN 0.566 nan 8.150 nan 0.000 0.455 113 G N -1.679 107.208 108.800 0.146 0.000 2.534 113 G HA2 0.044 4.003 3.960 -0.001 0.000 0.217 113 G HA3 0.044 4.003 3.960 -0.001 0.000 0.217 113 G C 0.435 175.452 174.900 0.195 0.000 1.128 113 G CA 0.045 45.237 45.100 0.152 0.000 0.784 113 G HN 0.370 nan 8.290 nan 0.000 0.542 114 F N 2.565 122.504 119.950 -0.018 0.000 2.668 114 F HA 0.204 4.729 4.527 -0.002 0.000 0.365 114 F C 2.052 177.853 175.800 0.001 0.000 1.165 114 F CA -0.568 57.427 58.000 -0.008 0.000 1.344 114 F CB -1.050 37.937 39.000 -0.020 0.000 1.658 114 F HN -0.076 nan 8.300 nan 0.000 0.620 115 T N 0.142 114.764 114.554 0.114 0.000 2.594 115 T HA -0.314 4.036 4.350 -0.001 0.000 0.266 115 T C 1.989 176.726 174.700 0.061 0.000 1.070 115 T CA 2.200 64.342 62.100 0.069 0.000 1.166 115 T CB -0.111 68.777 68.868 0.033 0.000 0.862 115 T HN 0.371 nan 8.240 nan 0.000 0.436 116 N N 0.929 119.657 118.700 0.046 0.000 2.142 116 N HA -0.025 4.714 4.740 -0.001 0.000 0.186 116 N C 2.183 177.730 175.510 0.062 0.000 1.023 116 N CA 1.139 54.212 53.050 0.038 0.000 0.852 116 N CB -0.662 37.834 38.487 0.014 0.000 0.998 116 N HN 0.322 nan 8.380 nan 0.000 0.424 117 S N 1.478 117.244 115.700 0.110 0.000 2.368 117 S HA 0.039 4.509 4.470 -0.001 0.000 0.225 117 S C 2.156 176.824 174.600 0.114 0.000 1.030 117 S CA 0.605 58.890 58.200 0.141 0.000 0.999 117 S CB -0.353 62.995 63.200 0.246 0.000 0.844 117 S HN 0.234 nan 8.310 nan 0.000 0.459 118 L N 1.173 122.464 121.223 0.113 0.000 2.079 118 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 118 L C 2.761 179.662 176.870 0.051 0.000 1.081 118 L CA 1.347 56.236 54.840 0.081 0.000 0.752 118 L CB -0.493 41.610 42.059 0.074 0.000 0.896 118 L HN 0.275 nan 8.230 nan 0.000 0.433 119 R N 0.353 120.876 120.500 0.039 0.000 2.115 119 R HA -0.108 4.232 4.340 -0.001 0.000 0.226 119 R C 2.226 178.519 176.300 -0.012 0.000 1.100 119 R CA 1.153 57.260 56.100 0.011 0.000 0.980 119 R CB -0.055 30.250 30.300 0.008 0.000 0.875 119 R HN 0.315 nan 8.270 nan 0.000 0.445 120 M N 0.319 119.918 119.600 -0.001 0.000 2.236 120 M HA -0.076 4.403 4.480 -0.001 0.000 0.266 120 M C 2.140 178.400 176.300 -0.067 0.000 1.070 120 M CA 1.200 56.479 55.300 -0.034 0.000 1.137 120 M CB -0.039 32.562 32.600 0.001 0.000 1.378 120 M HN 0.146 nan 8.290 nan 0.000 0.426 121 L N -0.218 121.017 121.223 0.019 0.000 2.017 121 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 121 L C 2.654 179.492 176.870 -0.054 0.000 1.073 121 L CA 1.515 56.397 54.840 0.070 0.000 0.745 121 L CB -0.686 41.469 42.059 0.160 0.000 0.894 121 L HN 0.403 nan 8.230 nan 0.000 0.432 122 Q N -0.274 119.507 119.800 -0.033 0.000 2.170 122 Q HA -0.232 4.108 4.340 -0.001 0.000 0.203 122 Q C 1.881 177.807 176.000 -0.124 0.000 0.976 122 Q CA 1.327 57.102 55.803 -0.047 0.000 0.858 122 Q CB 0.081 28.811 28.738 -0.013 0.000 0.907 122 Q HN 0.577 nan 8.270 nan 0.000 0.433 123 Q N 0.106 119.807 119.800 -0.164 0.000 2.415 123 Q HA -0.008 4.331 4.340 -0.001 0.000 0.206 123 Q C -0.440 175.344 176.000 -0.360 0.000 0.946 123 Q CA 0.107 55.791 55.803 -0.199 0.000 0.951 123 Q CB 0.276 28.923 28.738 -0.151 0.000 1.026 123 Q HN 0.220 nan 8.270 nan 0.000 0.510 124 K N 0.170 120.212 120.400 -0.597 0.000 2.975 124 K HA -0.227 4.092 4.320 -0.001 0.000 0.257 124 K C -0.417 175.383 176.600 -1.333 0.000 1.005 124 K CA 0.673 56.160 56.287 -1.335 0.000 0.738 124 K CB -1.489 30.415 32.500 -0.993 0.000 1.236 124 K HN 0.262 nan 8.250 nan 0.000 0.483 125 R N 0.664 120.732 120.500 -0.721 0.000 3.701 125 R HA 0.070 4.410 4.340 -0.001 0.000 0.210 125 R C 0.714 176.899 176.300 -0.191 0.000 1.598 125 R CA -0.236 55.634 56.100 -0.383 0.000 1.427 125 R CB -0.263 29.919 30.300 -0.196 0.000 1.339 125 R HN 0.317 nan 8.270 nan 0.000 0.720 126 W N 0.499 121.800 121.300 0.000 0.000 2.335 126 W HA -0.206 4.455 4.660 0.001 0.000 0.311 126 W C 1.253 177.777 176.519 0.009 0.000 1.213 126 W CA 0.418 57.765 57.345 0.003 0.000 1.274 126 W CB -0.127 29.329 29.460 -0.005 0.000 1.148 126 W HN 0.350 nan 8.180 nan 0.000 0.498 127 D N 0.416 120.937 120.400 0.202 0.000 2.097 127 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 127 D C 1.852 178.204 176.300 0.086 0.000 0.984 127 D CA 1.746 55.820 54.000 0.122 0.000 0.826 127 D CB -0.617 40.233 40.800 0.083 0.000 0.973 127 D HN 0.324 nan 8.370 nan 0.000 0.460 128 E N 0.822 121.059 120.200 0.061 0.000 2.077 128 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 128 E C 2.097 178.733 176.600 0.060 0.000 0.989 128 E CA 1.068 57.492 56.400 0.039 0.000 0.800 128 E CB -0.142 29.564 29.700 0.010 0.000 0.746 128 E HN 0.211 nan 8.360 nan 0.000 0.452 129 A N 1.726 124.601 122.820 0.091 0.000 1.902 129 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 129 A C 2.443 180.110 177.584 0.138 0.000 1.181 129 A CA 1.638 53.749 52.037 0.124 0.000 0.623 129 A CB -0.695 18.410 19.000 0.176 0.000 0.818 129 A HN 0.294 nan 8.150 nan 0.000 0.443 130 A N -0.666 122.234 122.820 0.134 0.000 1.902 130 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 130 A C 2.238 179.854 177.584 0.054 0.000 1.181 130 A CA 1.748 53.851 52.037 0.111 0.000 0.623 130 A CB -0.894 18.166 19.000 0.100 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 1.209 121.143 119.914 0.033 0.000 2.343 131 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 131 V C 2.522 178.607 176.094 -0.015 0.000 1.051 131 V CA 2.149 64.442 62.300 -0.011 0.000 1.036 131 V CB -0.837 30.985 31.823 -0.003 0.000 0.654 131 V HN 0.774 nan 8.190 nan 0.000 0.451 132 N N 0.082 118.800 118.700 0.029 0.000 2.244 132 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 132 N C 1.794 177.356 175.510 0.087 0.000 1.016 132 N CA 1.161 54.234 53.050 0.039 0.000 0.866 132 N CB -0.014 38.505 38.487 0.053 0.000 0.980 132 N HN 0.448 nan 8.380 nan 0.000 0.430 133 L N 0.579 121.896 121.223 0.158 0.000 2.291 133 L HA 0.006 4.346 4.340 -0.001 0.000 0.214 133 L C 2.428 179.455 176.870 0.262 0.000 1.120 133 L CA 0.701 55.739 54.840 0.331 0.000 0.799 133 L CB -0.256 42.060 42.059 0.430 0.000 0.925 133 L HN 0.138 nan 8.230 nan 0.000 0.446 134 A N -0.402 122.381 122.820 -0.061 0.000 2.119 134 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 134 A C 1.384 178.746 177.584 -0.370 0.000 1.153 134 A CA 0.739 52.426 52.037 -0.584 0.000 0.692 134 A CB -0.200 18.313 19.000 -0.812 0.000 0.799 134 A HN 0.243 nan 8.150 nan 0.000 0.458 135 K N 1.809 122.144 120.400 -0.108 0.000 2.751 135 K HA 0.206 4.526 4.320 -0.001 0.000 0.252 135 K C -0.610 176.003 176.600 0.022 0.000 1.277 135 K CA 0.228 56.493 56.287 -0.036 0.000 1.226 135 K CB -0.257 32.219 32.500 -0.040 0.000 1.658 135 K HN 0.532 nan 8.250 nan 0.000 0.303 136 S N -1.361 114.413 115.700 0.124 0.000 2.570 136 S HA 0.304 4.774 4.470 -0.001 0.000 0.270 136 S C 0.569 175.322 174.600 0.255 0.000 1.149 136 S CA -1.150 57.152 58.200 0.170 0.000 0.837 136 S CB 2.175 65.567 63.200 0.320 0.000 1.124 136 S HN 0.398 nan 8.310 nan 0.000 0.465 137 R N -0.317 120.313 120.500 0.217 0.000 2.091 137 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 137 R C 1.908 178.391 176.300 0.305 0.000 1.136 137 R CA 2.074 58.302 56.100 0.214 0.000 0.959 137 R CB -0.482 29.920 30.300 0.171 0.000 0.856 137 R HN 0.800 nan 8.270 nan 0.000 0.437 138 W N 0.703 122.125 121.300 0.204 0.000 2.302 138 W HA -0.326 4.334 4.660 0.001 0.000 0.320 138 W C 1.886 178.520 176.519 0.191 0.000 1.241 138 W CA 2.017 59.491 57.345 0.214 0.000 1.264 138 W CB -1.049 28.599 29.460 0.313 0.000 1.154 138 W HN 0.218 nan 8.180 nan 0.000 0.483 139 Y N 1.305 121.652 120.300 0.078 0.000 2.200 139 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 139 Y C 2.173 178.004 175.900 -0.116 0.000 1.137 139 Y CA 2.683 60.651 58.100 -0.219 0.000 1.163 139 Y CB -0.948 37.479 38.460 -0.055 0.000 0.988 139 Y HN 0.049 nan 8.280 nan 0.000 0.518 140 N N -0.790 117.968 118.700 0.097 0.000 2.331 140 N HA -0.149 4.590 4.740 -0.001 0.000 0.180 140 N C 1.618 177.090 175.510 -0.063 0.000 1.019 140 N CA 1.008 54.062 53.050 0.007 0.000 0.881 140 N CB 0.023 38.573 38.487 0.105 0.000 0.972 140 N HN 0.371 nan 8.380 nan 0.000 0.435 141 Q N -0.423 119.363 119.800 -0.023 0.000 2.163 141 Q HA 0.032 4.372 4.340 -0.001 0.000 0.198 141 Q C 0.512 176.463 176.000 -0.082 0.000 0.954 141 Q CA 1.073 56.863 55.803 -0.021 0.000 0.851 141 Q CB 0.113 28.884 28.738 0.056 0.000 0.928 141 Q HN 0.391 nan 8.270 nan 0.000 0.459 142 T N -1.957 112.500 114.554 -0.161 0.000 3.542 142 T HA 0.292 4.642 4.350 -0.001 0.000 0.276 142 T C -2.406 172.065 174.700 -0.382 0.000 1.412 142 T CA -1.538 60.442 62.100 -0.199 0.000 1.664 142 T CB 1.325 70.126 68.868 -0.113 0.000 0.863 142 T HN -0.140 nan 8.240 nan 0.000 0.661 143 P HA -0.104 nan 4.420 nan 0.000 0.215 143 P C 1.325 178.351 177.300 -0.457 0.000 1.153 143 P CA 1.174 63.874 63.100 -0.666 0.000 0.853 143 P CB 0.178 31.525 31.700 -0.588 0.000 0.788 144 N N -0.594 117.936 118.700 -0.283 0.000 2.188 144 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 144 N C 1.968 177.368 175.510 -0.183 0.000 1.018 144 N CA 0.789 53.719 53.050 -0.200 0.000 0.858 144 N CB -0.663 37.738 38.487 -0.143 0.000 0.989 144 N HN 0.151 nan 8.380 nan 0.000 0.426 145 R N 1.032 121.431 120.500 -0.168 0.000 2.066 145 R HA 0.016 4.355 4.340 -0.001 0.000 0.232 145 R C 1.942 178.162 176.300 -0.134 0.000 1.131 145 R CA 1.296 57.343 56.100 -0.089 0.000 0.955 145 R CB -0.265 30.031 30.300 -0.007 0.000 0.851 145 R HN 0.145 nan 8.270 nan 0.000 0.432 146 A N 1.456 124.046 122.820 -0.383 0.000 1.908 146 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 146 A C 2.099 179.529 177.584 -0.258 0.000 1.181 146 A CA 1.743 53.367 52.037 -0.688 0.000 0.627 146 A CB -0.393 17.795 19.000 -1.353 0.000 0.818 146 A HN 0.351 nan 8.150 nan 0.000 0.445 147 K N -0.776 119.530 120.400 -0.157 0.000 2.103 147 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 147 K C 2.373 178.967 176.600 -0.009 0.000 1.048 147 K CA 1.384 57.666 56.287 -0.008 0.000 0.930 147 K CB -0.165 32.321 32.500 -0.023 0.000 0.716 147 K HN 0.402 nan 8.250 nan 0.000 0.444 148 R N 0.246 120.710 120.500 -0.060 0.000 2.070 148 R HA -0.111 4.229 4.340 -0.001 0.000 0.233 148 R C 2.294 178.669 176.300 0.126 0.000 1.137 148 R CA 1.445 57.499 56.100 -0.076 0.000 0.945 148 R CB -0.544 29.577 30.300 -0.299 0.000 0.845 148 R HN 0.031 nan 8.270 nan 0.000 0.430 149 V N 1.474 121.515 119.914 0.212 0.000 2.343 149 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 149 V C 2.279 178.526 176.094 0.255 0.000 1.051 149 V CA 1.729 64.224 62.300 0.325 0.000 1.036 149 V CB -0.385 31.728 31.823 0.483 0.000 0.654 149 V HN 0.271 nan 8.190 nan 0.000 0.451 150 I N -0.284 120.419 120.570 0.222 0.000 2.315 150 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 150 I C 2.505 178.686 176.117 0.106 0.000 1.117 150 I CA 1.663 63.074 61.300 0.186 0.000 1.404 150 I CB -0.539 37.564 38.000 0.170 0.000 1.071 150 I HN 0.280 nan 8.210 nan 0.000 0.419 151 T N -0.088 114.514 114.554 0.080 0.000 2.821 151 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 151 T C 1.921 176.625 174.700 0.007 0.000 1.046 151 T CA 1.934 64.058 62.100 0.040 0.000 1.139 151 T CB -0.255 68.631 68.868 0.030 0.000 0.871 151 T HN 0.369 nan 8.240 nan 0.000 0.454 152 T N 1.502 116.082 114.554 0.043 0.000 2.720 152 T HA -0.076 4.274 4.350 -0.001 0.000 0.268 152 T C 2.050 176.654 174.700 -0.161 0.000 1.037 152 T CA 0.826 62.898 62.100 -0.047 0.000 1.144 152 T CB -0.569 68.324 68.868 0.042 0.000 0.864 152 T HN 0.115 nan 8.240 nan 0.000 0.444 153 V N 1.089 120.957 119.914 -0.076 0.000 2.358 153 V HA -0.097 4.022 4.120 -0.001 0.000 0.246 153 V C 2.709 178.678 176.094 -0.208 0.000 1.047 153 V CA 1.582 63.813 62.300 -0.116 0.000 1.035 153 V CB -0.433 31.412 31.823 0.036 0.000 0.658 153 V HN 0.343 nan 8.190 nan 0.000 0.452 154 R N -0.192 120.251 120.500 -0.095 0.000 2.066 154 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 154 R C 2.388 178.552 176.300 -0.227 0.000 1.131 154 R CA 2.119 58.185 56.100 -0.057 0.000 0.955 154 R CB -0.368 29.955 30.300 0.037 0.000 0.851 154 R HN 0.685 nan 8.270 nan 0.000 0.432 155 T N -3.854 110.566 114.554 -0.223 0.000 3.009 155 T HA 0.135 4.484 4.350 -0.001 0.000 0.258 155 T C 1.402 175.894 174.700 -0.347 0.000 1.063 155 T CA 0.956 62.917 62.100 -0.232 0.000 1.139 155 T CB 0.269 69.062 68.868 -0.124 0.000 0.890 155 T HN 0.434 nan 8.240 nan 0.000 0.471 156 G N 1.457 110.001 108.800 -0.428 0.000 2.162 156 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.260 156 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.260 156 G C 0.302 174.959 174.900 -0.406 0.000 0.976 156 G CA 0.881 45.701 45.100 -0.467 0.000 0.655 156 G HN 1.277 nan 8.290 nan 0.000 0.533 157 T N -3.914 110.445 114.554 -0.325 0.000 2.940 157 T HA 0.595 4.944 4.350 -0.001 0.000 0.288 157 T C 0.290 174.866 174.700 -0.207 0.000 1.045 157 T CA -0.525 61.429 62.100 -0.243 0.000 1.018 157 T CB 1.525 70.342 68.868 -0.085 0.000 1.151 157 T HN 0.353 nan 8.240 nan 0.000 0.529 158 W N 0.419 121.733 121.300 0.025 0.000 3.151 158 W HA 0.276 4.936 4.660 0.000 0.000 0.424 158 W C 0.703 177.296 176.519 0.125 0.000 1.012 158 W CA -0.690 56.708 57.345 0.087 0.000 2.018 158 W CB 0.138 29.627 29.460 0.050 0.000 1.087 158 W HN 0.735 nan 8.180 nan 0.000 0.740 159 D N 1.091 121.644 120.400 0.254 0.000 2.092 159 D HA -0.233 4.407 4.640 -0.001 0.000 0.193 159 D C 2.290 178.675 176.300 0.142 0.000 0.994 159 D CA 1.928 56.026 54.000 0.165 0.000 0.828 159 D CB -0.741 40.109 40.800 0.083 0.000 0.963 159 D HN 0.170 nan 8.370 nan 0.000 0.450 160 A N -0.263 122.630 122.820 0.121 0.000 2.084 160 A HA -0.204 4.115 4.320 -0.001 0.000 0.221 160 A C 1.351 178.831 177.584 -0.173 0.000 1.161 160 A CA 1.155 53.165 52.037 -0.045 0.000 0.653 160 A CB -0.781 18.161 19.000 -0.097 0.000 0.802 160 A HN 0.323 nan 8.150 nan 0.000 0.457 161 Y N -0.652 119.723 120.300 0.125 0.000 2.524 161 Y HA 0.296 4.846 4.550 -0.001 0.000 0.266 161 Y C 0.842 176.770 175.900 0.047 0.000 1.180 161 Y CA 0.022 58.175 58.100 0.089 0.000 1.244 161 Y CB 0.258 38.782 38.460 0.107 0.000 1.125 161 Y HN 0.165 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.491 120.400 0.151 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 0.000 0.838 162 K CB 0.000 32.566 32.500 0.109 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543