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 3fa0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.816 176.300 -0.807 0.000 1.140 1 M CA 0.000 54.752 55.300 -0.913 0.000 0.988 1 M CB 0.000 31.532 32.600 -1.780 0.000 1.302 2 N N 2.301 120.625 118.700 -0.626 0.000 3.039 2 N HA 0.505 5.245 4.740 -0.001 0.000 0.257 2 N C -0.121 175.268 175.510 -0.202 0.000 1.497 2 N CA -0.845 52.064 53.050 -0.235 0.000 0.861 2 N CB 0.328 38.795 38.487 -0.033 0.000 1.479 2 N HN 0.540 nan 8.380 nan 0.000 0.547 3 I N -0.388 120.148 120.570 -0.057 0.000 2.361 3 I HA 0.039 4.208 4.170 -0.001 0.000 0.251 3 I C 1.034 176.982 176.117 -0.283 0.000 1.133 3 I CA 1.319 62.516 61.300 -0.173 0.000 1.413 3 I CB -0.544 37.310 38.000 -0.243 0.000 1.073 3 I HN 0.601 nan 8.210 nan 0.000 0.424 4 F N 0.926 120.799 119.950 -0.128 0.000 2.113 4 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 4 F C 2.509 178.350 175.800 0.070 0.000 1.103 4 F CA 1.743 59.710 58.000 -0.054 0.000 1.248 4 F CB -0.710 38.237 39.000 -0.087 0.000 0.999 4 F HN 0.088 nan 8.300 nan 0.000 0.475 5 E N -0.119 120.136 120.200 0.092 0.000 2.110 5 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 5 E C 2.215 178.751 176.600 -0.108 0.000 0.988 5 E CA 1.284 57.668 56.400 -0.027 0.000 0.804 5 E CB -0.278 29.336 29.700 -0.144 0.000 0.745 5 E HN 0.414 nan 8.360 nan 0.000 0.458 6 M N 0.693 120.140 119.600 -0.255 0.000 2.067 6 M HA -0.195 4.284 4.480 -0.001 0.000 0.260 6 M C 2.137 178.347 176.300 -0.149 0.000 1.069 6 M CA 1.570 56.642 55.300 -0.380 0.000 1.117 6 M CB -0.030 32.281 32.600 -0.482 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.273 120.888 121.223 -0.103 0.000 2.141 7 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 7 L C 2.622 179.439 176.870 -0.087 0.000 1.094 7 L CA 0.909 55.687 54.840 -0.105 0.000 0.763 7 L CB -0.587 41.329 42.059 -0.237 0.000 0.908 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.949 121.436 120.500 -0.022 0.000 2.081 8 R HA -0.150 4.190 4.340 -0.001 0.000 0.235 8 R C 1.999 178.265 176.300 -0.056 0.000 1.131 8 R CA 1.676 57.704 56.100 -0.120 0.000 0.960 8 R CB -0.594 29.693 30.300 -0.021 0.000 0.856 8 R HN 0.264 nan 8.270 nan 0.000 0.436 9 I N 0.537 121.114 120.570 0.011 0.000 2.179 9 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 9 I C 1.487 177.646 176.117 0.070 0.000 1.088 9 I CA 1.731 63.069 61.300 0.063 0.000 1.357 9 I CB -0.328 37.774 38.000 0.171 0.000 1.051 9 I HN 0.199 nan 8.210 nan 0.000 0.409 10 D N 0.250 120.712 120.400 0.105 0.000 2.183 10 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 10 D C 2.027 178.366 176.300 0.064 0.000 0.969 10 D CA 1.019 55.085 54.000 0.109 0.000 0.842 10 D CB -0.050 40.848 40.800 0.164 0.000 0.957 10 D HN 0.351 nan 8.370 nan 0.000 0.484 11 E N -0.117 120.092 120.200 0.016 0.000 2.389 11 E HA 0.229 4.579 4.350 -0.001 0.000 0.199 11 E C 1.327 177.925 176.600 -0.002 0.000 0.978 11 E CA 0.397 56.822 56.400 0.041 0.000 0.912 11 E CB 0.893 30.610 29.700 0.027 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.629 110.396 108.800 -0.055 0.000 2.750 12 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.228 12 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.228 12 G C -0.921 173.917 174.900 -0.103 0.000 1.367 12 G CA -0.110 44.940 45.100 -0.083 0.000 0.871 12 G HN 0.182 nan 8.290 nan 0.000 0.560 13 L N -0.155 121.005 121.223 -0.105 0.000 2.528 13 L HA 0.834 5.173 4.340 -0.001 0.000 0.267 13 L C -0.232 176.589 176.870 -0.081 0.000 0.961 13 L CA -0.553 54.241 54.840 -0.077 0.000 0.866 13 L CB 1.651 43.670 42.059 -0.066 0.000 1.248 13 L HN 0.814 nan 8.230 nan 0.000 0.404 14 R N 5.265 125.736 120.500 -0.048 0.000 2.575 14 R HA 0.518 4.858 4.340 -0.001 0.000 0.293 14 R C 0.006 176.359 176.300 0.089 0.000 0.983 14 R CA -0.699 55.375 56.100 -0.042 0.000 0.887 14 R CB 1.982 32.121 30.300 -0.269 0.000 1.184 14 R HN 0.696 nan 8.270 nan 0.000 0.445 15 L N 1.576 122.840 121.223 0.068 0.000 2.585 15 L HA 0.211 4.550 4.340 -0.001 0.000 0.226 15 L C 0.118 177.044 176.870 0.092 0.000 1.113 15 L CA 0.662 55.547 54.840 0.075 0.000 0.876 15 L CB -0.014 42.069 42.059 0.041 0.000 1.072 15 L HN 0.338 nan 8.230 nan 0.000 0.468 16 K N 0.694 121.166 120.400 0.119 0.000 2.203 16 K HA 0.479 4.798 4.320 -0.001 0.000 0.251 16 K C -0.292 176.430 176.600 0.204 0.000 0.944 16 K CA -0.919 55.442 56.287 0.123 0.000 0.829 16 K CB 2.530 35.087 32.500 0.095 0.000 1.125 16 K HN -0.106 nan 8.250 nan 0.000 0.430 17 I N 3.257 123.912 120.570 0.142 0.000 2.845 17 I HA -0.152 4.017 4.170 -0.001 0.000 0.296 17 I C -0.147 176.122 176.117 0.255 0.000 1.216 17 I CA 0.530 61.916 61.300 0.142 0.000 1.438 17 I CB -0.385 37.639 38.000 0.040 0.000 1.342 17 I HN 0.567 nan 8.210 nan 0.000 0.577 18 Y N 4.180 124.577 120.300 0.163 0.000 2.638 18 Y HA 0.646 5.196 4.550 -0.001 0.000 0.339 18 Y C -1.061 174.940 175.900 0.168 0.000 1.084 18 Y CA -1.665 56.523 58.100 0.148 0.000 1.068 18 Y CB 0.861 39.374 38.460 0.089 0.000 1.294 18 Y HN 0.261 nan 8.280 nan 0.000 0.480 19 K N 2.279 122.794 120.400 0.191 0.000 2.183 19 K HA 0.202 4.521 4.320 -0.001 0.000 0.274 19 K C -0.766 175.910 176.600 0.128 0.000 1.009 19 K CA -0.790 55.502 56.287 0.008 0.000 0.888 19 K CB 0.914 33.364 32.500 -0.083 0.000 1.078 19 K HN 0.831 nan 8.250 nan 0.000 0.459 20 D N 0.730 121.140 120.400 0.017 0.000 2.356 20 D HA -0.086 4.553 4.640 -0.001 0.000 0.258 20 D C 1.138 177.469 176.300 0.051 0.000 1.279 20 D CA -0.158 53.912 54.000 0.116 0.000 1.016 20 D CB 0.051 40.903 40.800 0.086 0.000 1.107 20 D HN 0.567 nan 8.370 nan 0.000 0.544 21 T N -3.268 111.325 114.554 0.066 0.000 2.929 21 T HA -0.123 4.226 4.350 -0.001 0.000 0.271 21 T C 1.028 175.695 174.700 -0.055 0.000 1.085 21 T CA 0.853 62.967 62.100 0.022 0.000 1.125 21 T CB -0.209 68.689 68.868 0.051 0.000 0.874 21 T HN 0.378 nan 8.240 nan 0.000 0.494 22 E N 0.799 120.922 120.200 -0.128 0.000 2.474 22 E HA 0.274 4.623 4.350 -0.001 0.000 0.195 22 E C 1.521 177.774 176.600 -0.579 0.000 1.039 22 E CA 0.468 56.675 56.400 -0.320 0.000 0.881 22 E CB 0.182 29.677 29.700 -0.342 0.000 0.970 22 E HN 0.728 nan 8.360 nan 0.000 0.486 23 G N 1.188 109.754 108.800 -0.390 0.000 2.143 23 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.249 23 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.249 23 G C -0.315 174.335 174.900 -0.417 0.000 0.981 23 G CA -0.033 44.839 45.100 -0.381 0.000 0.665 23 G HN 0.137 nan 8.290 nan 0.000 0.528 24 Y N -0.201 119.988 120.300 -0.186 0.000 2.323 24 Y HA 0.627 5.176 4.550 -0.001 0.000 0.331 24 Y C 0.731 176.489 175.900 -0.238 0.000 1.092 24 Y CA -2.138 55.829 58.100 -0.223 0.000 1.150 24 Y CB 0.502 38.894 38.460 -0.114 0.000 1.200 24 Y HN 0.166 nan 8.280 nan 0.000 0.472 25 Y N 1.541 121.889 120.300 0.079 0.000 2.620 25 Y HA 0.257 4.806 4.550 -0.001 0.000 0.330 25 Y C 0.730 176.549 175.900 -0.134 0.000 1.186 25 Y CA 0.279 58.351 58.100 -0.046 0.000 1.467 25 Y CB 0.157 38.608 38.460 -0.015 0.000 1.262 25 Y HN 0.503 nan 8.280 nan 0.000 0.550 26 T N 4.429 118.893 114.554 -0.150 0.000 2.843 26 T HA 0.697 5.046 4.350 -0.001 0.000 0.302 26 T C -1.232 173.227 174.700 -0.402 0.000 1.232 26 T CA -0.705 61.184 62.100 -0.353 0.000 1.009 26 T CB 2.021 70.508 68.868 -0.635 0.000 1.254 26 T HN 0.525 nan 8.240 nan 0.000 0.504 27 I N -0.350 120.158 120.570 -0.104 0.000 3.195 27 I HA 0.593 4.763 4.170 -0.001 0.000 0.313 27 I C 0.599 176.893 176.117 0.294 0.000 1.237 27 I CA 0.306 61.694 61.300 0.147 0.000 0.963 27 I CB 1.702 39.783 38.000 0.135 0.000 1.278 27 I HN 0.917 nan 8.210 nan 0.000 0.460 28 G N 4.184 113.167 108.800 0.306 0.000 2.531 28 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G C -0.116 174.896 174.900 0.186 0.000 1.159 28 G CA 0.284 45.504 45.100 0.200 0.000 0.969 28 G HN 0.714 nan 8.290 nan 0.000 0.554 29 I N 2.768 123.398 120.570 0.099 0.000 2.325 29 I HA 0.462 4.631 4.170 -0.001 0.000 0.285 29 I C 1.434 177.662 176.117 0.185 0.000 1.128 29 I CA 0.687 61.948 61.300 -0.064 0.000 1.261 29 I CB 0.111 37.742 38.000 -0.615 0.000 1.529 29 I HN 1.764 nan 8.210 nan 0.000 0.557 30 G N 2.758 111.751 108.800 0.322 0.000 2.249 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G C 0.144 175.220 174.900 0.293 0.000 1.036 30 G CA 0.067 45.398 45.100 0.385 0.000 0.824 30 G HN 0.764 nan 8.290 nan 0.000 0.504 31 H N -0.357 118.809 119.070 0.159 0.000 3.004 31 H HA 0.493 5.048 4.556 -0.001 0.000 0.267 31 H C 0.733 176.054 175.328 -0.012 0.000 1.165 31 H CA -0.864 55.219 56.048 0.058 0.000 1.450 31 H CB 0.342 30.156 29.762 0.086 0.000 1.488 31 H HN 0.338 nan 8.280 nan 0.000 0.478 32 L N 5.734 126.700 121.223 -0.427 0.000 2.513 32 L HA 0.010 4.349 4.340 -0.001 0.000 0.272 32 L C -0.029 176.629 176.870 -0.353 0.000 1.187 32 L CA 0.582 55.238 54.840 -0.307 0.000 0.895 32 L CB 0.156 42.065 42.059 -0.251 0.000 1.147 32 L HN 0.863 nan 8.230 nan 0.000 0.483 33 L N 3.138 124.290 121.223 -0.118 0.000 2.221 33 L HA 0.228 4.567 4.340 -0.001 0.000 0.202 33 L C 0.859 177.706 176.870 -0.037 0.000 1.074 33 L CA 0.847 55.674 54.840 -0.021 0.000 0.795 33 L CB -0.096 41.998 42.059 0.057 0.000 0.960 33 L HN 0.816 nan 8.230 nan 0.000 0.458 34 T N -2.068 112.464 114.554 -0.036 0.000 2.831 34 T HA 0.172 4.521 4.350 -0.001 0.000 0.333 34 T C -0.537 174.079 174.700 -0.141 0.000 1.684 34 T CA -0.661 61.400 62.100 -0.065 0.000 1.049 34 T CB 1.367 70.240 68.868 0.008 0.000 1.518 34 T HN -0.018 nan 8.240 nan 0.000 0.491 35 K N 0.990 121.219 120.400 -0.285 0.000 2.404 35 K HA 0.215 4.534 4.320 -0.001 0.000 0.194 35 K C 0.873 177.413 176.600 -0.100 0.000 1.023 35 K CA -0.091 55.881 56.287 -0.526 0.000 1.094 35 K CB 0.342 32.373 32.500 -0.782 0.000 0.841 35 K HN 0.448 nan 8.250 nan 0.000 0.523 36 S N 2.261 117.961 115.700 0.001 0.000 2.562 36 S HA 0.071 4.540 4.470 -0.001 0.000 0.281 36 S C -1.534 173.173 174.600 0.178 0.000 1.333 36 S CA -1.316 56.931 58.200 0.079 0.000 1.052 36 S CB 0.670 63.911 63.200 0.068 0.000 0.884 36 S HN 0.059 nan 8.310 nan 0.000 0.506 37 P HA 0.063 nan 4.420 nan 0.000 0.245 37 P C 0.033 177.507 177.300 0.289 0.000 1.212 37 P CA 0.088 63.297 63.100 0.182 0.000 0.774 37 P CB -0.044 31.718 31.700 0.103 0.000 0.999 38 S N 0.574 116.410 115.700 0.227 0.000 2.439 38 S HA 0.168 4.637 4.470 -0.001 0.000 0.282 38 S C 1.093 175.729 174.600 0.059 0.000 1.170 38 S CA -0.732 57.553 58.200 0.143 0.000 1.054 38 S CB 0.120 63.358 63.200 0.064 0.000 0.956 38 S HN -0.115 nan 8.310 nan 0.000 0.490 39 L N 6.092 127.268 121.223 -0.078 0.000 2.083 39 L HA -0.027 4.312 4.340 -0.001 0.000 0.209 39 L C 1.861 178.571 176.870 -0.266 0.000 1.083 39 L CA 1.885 56.444 54.840 -0.468 0.000 0.752 39 L CB -0.829 41.022 42.059 -0.346 0.000 0.899 39 L HN 0.662 nan 8.230 nan 0.000 0.433 40 N N 0.096 118.724 118.700 -0.120 0.000 2.166 40 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 40 N C 1.845 177.314 175.510 -0.069 0.000 1.019 40 N CA 1.441 54.443 53.050 -0.081 0.000 0.856 40 N CB -0.415 38.047 38.487 -0.040 0.000 0.993 40 N HN 0.528 nan 8.380 nan 0.000 0.426 41 A N 0.883 123.674 122.820 -0.049 0.000 1.933 41 A HA 0.016 4.335 4.320 -0.001 0.000 0.218 41 A C 2.346 179.906 177.584 -0.040 0.000 1.175 41 A CA 1.874 53.896 52.037 -0.025 0.000 0.628 41 A CB -0.754 18.251 19.000 0.008 0.000 0.814 41 A HN 0.310 nan 8.150 nan 0.000 0.444 42 A N -0.158 122.609 122.820 -0.089 0.000 1.898 42 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 42 A C 2.090 179.620 177.584 -0.090 0.000 1.181 42 A CA 1.731 53.711 52.037 -0.096 0.000 0.620 42 A CB -0.402 18.442 19.000 -0.261 0.000 0.819 42 A HN 0.543 nan 8.150 nan 0.000 0.442 43 K N -0.395 119.932 120.400 -0.121 0.000 2.097 43 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 43 K C 2.399 178.974 176.600 -0.041 0.000 1.049 43 K CA 1.302 57.543 56.287 -0.077 0.000 0.933 43 K CB -0.202 32.249 32.500 -0.082 0.000 0.717 43 K HN 0.438 nan 8.250 nan 0.000 0.442 44 S N 0.955 116.633 115.700 -0.036 0.000 2.356 44 S HA -0.147 4.322 4.470 -0.001 0.000 0.223 44 S C 1.815 176.411 174.600 -0.008 0.000 1.032 44 S CA 1.157 59.345 58.200 -0.019 0.000 1.005 44 S CB -0.069 63.121 63.200 -0.017 0.000 0.867 44 S HN 0.190 nan 8.310 nan 0.000 0.449 45 E N 0.954 121.152 120.200 -0.003 0.000 2.085 45 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 45 E C 2.072 178.691 176.600 0.030 0.000 0.994 45 E CA 0.869 57.279 56.400 0.017 0.000 0.801 45 E CB -0.681 29.033 29.700 0.023 0.000 0.743 45 E HN 0.475 nan 8.360 nan 0.000 0.453 46 L N 1.883 123.119 121.223 0.021 0.000 2.012 46 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 46 L C 1.538 178.409 176.870 0.003 0.000 1.073 46 L CA 1.989 56.841 54.840 0.020 0.000 0.748 46 L CB -0.540 41.525 42.059 0.010 0.000 0.891 46 L HN -0.082 nan 8.230 nan 0.000 0.431 47 D N -0.414 119.984 120.400 -0.003 0.000 2.144 47 D HA -0.221 4.418 4.640 -0.001 0.000 0.199 47 D C 2.128 178.425 176.300 -0.004 0.000 0.984 47 D CA 1.383 55.379 54.000 -0.006 0.000 0.834 47 D CB -0.130 40.666 40.800 -0.008 0.000 0.955 47 D HN 0.422 nan 8.370 nan 0.000 0.465 48 K N 0.684 121.085 120.400 0.000 0.000 2.103 48 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 48 K C 1.936 178.537 176.600 0.002 0.000 1.048 48 K CA 1.356 57.645 56.287 0.003 0.000 0.930 48 K CB -0.014 32.490 32.500 0.007 0.000 0.716 48 K HN 0.039 nan 8.250 nan 0.000 0.444 49 A N 0.879 123.700 122.820 0.002 0.000 1.929 49 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 49 A C 1.926 179.488 177.584 -0.036 0.000 1.176 49 A CA 1.049 53.076 52.037 -0.017 0.000 0.628 49 A CB -0.216 18.761 19.000 -0.037 0.000 0.816 49 A HN 0.298 nan 8.150 nan 0.000 0.444 50 I N -1.675 118.878 120.570 -0.029 0.000 3.035 50 I HA 0.130 4.299 4.170 -0.001 0.000 0.271 50 I C 1.774 177.883 176.117 -0.014 0.000 1.190 50 I CA 1.387 62.671 61.300 -0.026 0.000 1.472 50 I CB -1.246 36.741 38.000 -0.021 0.000 1.116 50 I HN 0.512 nan 8.210 nan 0.000 0.443 51 G N 2.768 111.562 108.800 -0.010 0.000 2.132 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G C 0.335 175.232 174.900 -0.005 0.000 1.000 51 G CA 0.387 45.483 45.100 -0.006 0.000 0.693 51 G HN 0.593 nan 8.290 nan 0.000 0.515 52 R N -1.886 118.611 120.500 -0.006 0.000 2.733 52 R HA 0.587 4.926 4.340 -0.001 0.000 0.272 52 R C -1.152 175.145 176.300 -0.005 0.000 1.029 52 R CA -1.043 55.054 56.100 -0.005 0.000 0.888 52 R CB 0.293 30.590 30.300 -0.004 0.000 1.251 52 R HN 0.054 nan 8.270 nan 0.000 0.464 53 N N 0.734 119.431 118.700 -0.005 0.000 2.402 53 N HA 0.129 4.869 4.740 -0.001 0.000 0.252 53 N C -0.187 175.320 175.510 -0.005 0.000 1.118 53 N CA -0.461 52.585 53.050 -0.006 0.000 0.945 53 N CB 0.670 39.153 38.487 -0.006 0.000 1.147 53 N HN 0.630 nan 8.380 nan 0.000 0.495 54 C N 2.259 121.556 119.300 -0.006 0.000 2.673 54 C HA 0.188 4.647 4.460 -0.001 0.000 0.264 54 C C 1.176 176.165 174.990 -0.003 0.000 1.304 54 C CA -0.481 58.535 59.018 -0.003 0.000 1.727 54 C CB -1.772 25.967 27.740 -0.001 0.000 1.932 54 C HN 0.877 nan 8.230 nan 0.000 0.563 55 N N 0.591 119.286 118.700 -0.008 0.000 2.708 55 N HA -0.157 4.582 4.740 -0.001 0.000 0.251 55 N C 0.858 176.362 175.510 -0.009 0.000 1.017 55 N CA 1.327 54.371 53.050 -0.011 0.000 0.742 55 N CB -1.205 37.279 38.487 -0.006 0.000 0.943 55 N HN 0.864 nan 8.380 nan 0.000 0.539 56 G N -2.758 106.035 108.800 -0.011 0.000 2.162 56 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 56 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 56 G C -0.109 174.802 174.900 0.018 0.000 0.976 56 G CA 0.408 45.504 45.100 -0.006 0.000 0.655 56 G HN 0.906 nan 8.290 nan 0.000 0.533 57 V N 1.583 121.508 119.914 0.018 0.000 2.709 57 V HA 0.792 4.911 4.120 -0.001 0.000 0.308 57 V C 0.439 176.548 176.094 0.024 0.000 1.062 57 V CA -0.451 61.865 62.300 0.028 0.000 0.901 57 V CB 1.938 33.775 31.823 0.023 0.000 1.003 57 V HN 0.743 nan 8.190 nan 0.000 0.425 58 I N 0.750 121.339 120.570 0.031 0.000 3.206 58 I HA 0.911 5.080 4.170 -0.001 0.000 0.313 58 I C 0.198 176.330 176.117 0.024 0.000 1.103 58 I CA -0.665 60.650 61.300 0.024 0.000 0.985 58 I CB 2.547 40.562 38.000 0.026 0.000 1.240 58 I HN 0.658 nan 8.210 nan 0.000 0.464 59 T N -1.403 113.162 114.554 0.019 0.000 2.912 59 T HA 0.318 4.667 4.350 -0.001 0.000 0.280 59 T C 0.730 175.443 174.700 0.023 0.000 0.989 59 T CA -0.540 61.571 62.100 0.018 0.000 0.995 59 T CB 1.914 70.790 68.868 0.012 0.000 1.077 59 T HN 0.890 nan 8.240 nan 0.000 0.531 60 K N 0.143 120.555 120.400 0.019 0.000 2.063 60 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 60 K C 1.417 178.035 176.600 0.030 0.000 1.048 60 K CA 1.893 58.194 56.287 0.023 0.000 0.928 60 K CB -0.329 32.180 32.500 0.014 0.000 0.713 60 K HN 0.605 nan 8.250 nan 0.000 0.442 61 D N 0.691 121.104 120.400 0.022 0.000 2.117 61 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 61 D C 1.686 178.004 176.300 0.031 0.000 0.987 61 D CA 1.206 55.221 54.000 0.024 0.000 0.829 61 D CB -0.075 40.733 40.800 0.013 0.000 0.961 61 D HN 0.383 nan 8.370 nan 0.000 0.460 62 E N 0.547 120.762 120.200 0.024 0.000 2.077 62 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 62 E C 2.109 178.729 176.600 0.034 0.000 0.989 62 E CA 1.004 57.416 56.400 0.020 0.000 0.800 62 E CB -0.062 29.643 29.700 0.009 0.000 0.746 62 E HN 0.202 nan 8.360 nan 0.000 0.452 63 A N 1.404 124.252 122.820 0.048 0.000 1.908 63 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 63 A C 1.913 179.578 177.584 0.135 0.000 1.181 63 A CA 1.641 53.723 52.037 0.074 0.000 0.627 63 A CB -0.420 18.619 19.000 0.064 0.000 0.818 63 A HN 0.176 nan 8.150 nan 0.000 0.445 64 E N -0.722 119.557 120.200 0.133 0.000 2.152 64 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 64 E C 2.051 178.772 176.600 0.201 0.000 0.983 64 E CA 1.096 57.624 56.400 0.214 0.000 0.818 64 E CB -0.072 29.711 29.700 0.139 0.000 0.758 64 E HN 0.668 nan 8.360 nan 0.000 0.467 65 K N 1.079 121.548 120.400 0.113 0.000 2.025 65 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 65 K C 2.097 178.759 176.600 0.104 0.000 1.049 65 K CA 0.833 57.170 56.287 0.083 0.000 0.933 65 K CB -0.006 32.516 32.500 0.037 0.000 0.714 65 K HN 0.073 nan 8.250 nan 0.000 0.438 66 L N 0.298 121.572 121.223 0.084 0.000 2.042 66 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 66 L C 2.475 179.508 176.870 0.272 0.000 1.076 66 L CA 1.056 55.928 54.840 0.055 0.000 0.749 66 L CB -0.534 41.445 42.059 -0.134 0.000 0.893 66 L HN 0.224 nan 8.230 nan 0.000 0.432 67 F N 1.532 121.589 119.950 0.178 0.000 2.102 67 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 67 F C 2.446 178.449 175.800 0.339 0.000 1.105 67 F CA 1.448 59.626 58.000 0.298 0.000 1.239 67 F CB -0.554 38.610 39.000 0.272 0.000 0.991 67 F HN 0.123 nan 8.300 nan 0.000 0.474 68 N N 0.566 119.423 118.700 0.261 0.000 2.069 68 N HA -0.212 4.527 4.740 -0.001 0.000 0.191 68 N C 1.865 177.464 175.510 0.148 0.000 1.031 68 N CA 1.758 54.924 53.050 0.194 0.000 0.852 68 N CB -0.679 37.866 38.487 0.096 0.000 1.018 68 N HN 0.517 nan 8.380 nan 0.000 0.423 69 Q N 0.337 120.218 119.800 0.135 0.000 2.084 69 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 69 Q C 1.114 177.182 176.000 0.115 0.000 0.978 69 Q CA 1.168 57.033 55.803 0.103 0.000 0.844 69 Q CB -0.038 28.750 28.738 0.083 0.000 0.898 69 Q HN 0.360 nan 8.270 nan 0.000 0.426 70 D N -0.122 120.390 120.400 0.187 0.000 2.117 70 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 70 D C 2.004 178.412 176.300 0.180 0.000 0.982 70 D CA 0.800 54.904 54.000 0.174 0.000 0.828 70 D CB -0.116 40.842 40.800 0.263 0.000 0.967 70 D HN 0.036 nan 8.370 nan 0.000 0.464 71 V N 1.312 121.322 119.914 0.161 0.000 2.295 71 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 71 V C 2.197 178.276 176.094 -0.025 0.000 1.049 71 V CA 1.746 64.030 62.300 -0.025 0.000 1.024 71 V CB -0.415 31.087 31.823 -0.536 0.000 0.648 71 V HN 0.108 nan 8.190 nan 0.000 0.447 72 D N 0.571 120.979 120.400 0.012 0.000 2.092 72 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 72 D C 2.159 178.457 176.300 -0.003 0.000 0.994 72 D CA 1.917 55.926 54.000 0.015 0.000 0.828 72 D CB -0.183 40.642 40.800 0.042 0.000 0.963 72 D HN 0.363 nan 8.370 nan 0.000 0.450 73 A N 0.516 123.341 122.820 0.008 0.000 1.933 73 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 73 A C 2.391 179.957 177.584 -0.030 0.000 1.175 73 A CA 2.477 54.507 52.037 -0.011 0.000 0.628 73 A CB -0.892 18.104 19.000 -0.007 0.000 0.814 73 A HN 0.337 nan 8.150 nan 0.000 0.444 74 A N -0.590 122.222 122.820 -0.014 0.000 1.898 74 A HA 0.036 4.355 4.320 -0.001 0.000 0.216 74 A C 2.228 179.771 177.584 -0.069 0.000 1.181 74 A CA 1.737 53.763 52.037 -0.019 0.000 0.620 74 A CB -0.864 18.177 19.000 0.068 0.000 0.819 74 A HN 0.383 nan 8.150 nan 0.000 0.442 75 V N -0.104 119.759 119.914 -0.085 0.000 2.307 75 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 75 V C 2.654 178.633 176.094 -0.192 0.000 1.045 75 V CA 2.295 64.491 62.300 -0.173 0.000 1.024 75 V CB -0.787 30.963 31.823 -0.122 0.000 0.651 75 V HN 0.574 nan 8.190 nan 0.000 0.449 76 R N 1.116 121.550 120.500 -0.110 0.000 2.115 76 R HA -0.043 4.296 4.340 -0.001 0.000 0.230 76 R C 2.216 178.459 176.300 -0.094 0.000 1.111 76 R CA 1.516 57.560 56.100 -0.093 0.000 0.976 76 R CB -1.242 29.028 30.300 -0.050 0.000 0.870 76 R HN 0.473 nan 8.270 nan 0.000 0.445 77 G N 0.597 109.345 108.800 -0.086 0.000 2.446 77 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 77 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 77 G C 1.514 176.360 174.900 -0.090 0.000 1.168 77 G CA 1.138 46.193 45.100 -0.075 0.000 0.771 77 G HN 0.355 nan 8.290 nan 0.000 0.551 78 I N 0.451 120.939 120.570 -0.137 0.000 2.151 78 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 78 I C 2.674 178.699 176.117 -0.154 0.000 1.080 78 I CA 0.943 62.141 61.300 -0.169 0.000 1.339 78 I CB -0.188 37.626 38.000 -0.311 0.000 1.039 78 I HN 0.130 nan 8.210 nan 0.000 0.409 79 L N -0.132 120.980 121.223 -0.184 0.000 2.275 79 L HA -0.135 4.204 4.340 -0.001 0.000 0.215 79 L C 2.293 179.129 176.870 -0.057 0.000 1.119 79 L CA 1.055 55.827 54.840 -0.113 0.000 0.790 79 L CB -0.485 41.513 42.059 -0.102 0.000 0.919 79 L HN 0.199 nan 8.230 nan 0.000 0.443 80 R N -0.419 120.047 120.500 -0.056 0.000 2.310 80 R HA 0.053 4.392 4.340 -0.001 0.000 0.202 80 R C 0.614 176.899 176.300 -0.026 0.000 0.933 80 R CA -0.116 55.963 56.100 -0.034 0.000 1.054 80 R CB 0.016 30.296 30.300 -0.034 0.000 0.985 80 R HN 0.206 nan 8.270 nan 0.000 0.489 81 N N 0.379 119.062 118.700 -0.028 0.000 2.425 81 N HA 0.116 4.855 4.740 -0.001 0.000 0.268 81 N C 0.268 175.775 175.510 -0.004 0.000 0.991 81 N CA 0.021 53.061 53.050 -0.016 0.000 0.931 81 N CB 1.776 40.252 38.487 -0.019 0.000 1.130 81 N HN 0.012 nan 8.380 nan 0.000 0.493 82 A N 4.413 127.234 122.820 0.000 0.000 2.067 82 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 82 A C 1.856 179.448 177.584 0.013 0.000 1.158 82 A CA 1.200 53.242 52.037 0.007 0.000 0.661 82 A CB -0.015 18.988 19.000 0.005 0.000 0.801 82 A HN 0.770 nan 8.150 nan 0.000 0.452 83 K N -0.709 119.700 120.400 0.014 0.000 2.186 83 K HA 0.195 4.515 4.320 -0.001 0.000 0.202 83 K C 1.573 178.191 176.600 0.030 0.000 1.052 83 K CA 0.763 57.062 56.287 0.020 0.000 0.965 83 K CB -0.111 32.401 32.500 0.021 0.000 0.746 83 K HN 0.436 nan 8.250 nan 0.000 0.457 84 L N 0.774 122.014 121.223 0.028 0.000 2.202 84 L HA 0.007 4.347 4.340 -0.001 0.000 0.205 84 L C 2.499 179.413 176.870 0.073 0.000 1.083 84 L CA 0.579 55.445 54.840 0.044 0.000 0.790 84 L CB -0.226 41.843 42.059 0.017 0.000 0.942 84 L HN 0.090 nan 8.230 nan 0.000 0.452 85 K N 0.877 121.307 120.400 0.049 0.000 2.009 85 K HA -0.168 4.151 4.320 -0.001 0.000 0.210 85 K C -0.548 176.122 176.600 0.117 0.000 1.049 85 K CA 1.664 57.995 56.287 0.072 0.000 0.929 85 K CB -0.762 31.760 32.500 0.036 0.000 0.714 85 K HN 0.164 nan 8.250 nan 0.000 0.440 86 P HA -0.106 nan 4.420 nan 0.000 0.218 86 P C 1.539 178.890 177.300 0.085 0.000 1.149 86 P CA 1.006 64.149 63.100 0.072 0.000 0.817 86 P CB -0.032 31.694 31.700 0.043 0.000 0.785 87 V N -0.905 119.066 119.914 0.094 0.000 2.307 87 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 87 V C 2.549 178.727 176.094 0.140 0.000 1.045 87 V CA 1.669 64.028 62.300 0.098 0.000 1.024 87 V CB -1.602 30.270 31.823 0.083 0.000 0.651 87 V HN -0.029 nan 8.190 nan 0.000 0.449 88 Y N 1.601 121.933 120.300 0.054 0.000 2.081 88 Y HA -0.299 4.250 4.550 -0.003 0.000 0.280 88 Y C 2.431 178.364 175.900 0.055 0.000 1.163 88 Y CA 2.252 60.388 58.100 0.059 0.000 1.135 88 Y CB -0.379 38.105 38.460 0.041 0.000 0.970 88 Y HN 0.289 nan 8.280 nan 0.000 0.498 89 D N -0.788 119.715 120.400 0.172 0.000 2.178 89 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 89 D C 2.397 178.705 176.300 0.012 0.000 0.980 89 D CA 1.573 55.622 54.000 0.082 0.000 0.842 89 D CB -0.453 40.415 40.800 0.112 0.000 0.948 89 D HN 0.501 nan 8.370 nan 0.000 0.472 90 S N -0.555 115.163 115.700 0.030 0.000 2.481 90 S HA -0.018 4.451 4.470 -0.001 0.000 0.231 90 S C 1.065 175.689 174.600 0.040 0.000 0.996 90 S CA -0.013 58.207 58.200 0.033 0.000 0.942 90 S CB -0.176 63.050 63.200 0.043 0.000 0.768 90 S HN 0.104 nan 8.310 nan 0.000 0.520 91 L N 2.984 124.206 121.223 -0.001 0.000 2.421 91 L HA 0.337 4.676 4.340 -0.001 0.000 0.263 91 L C 0.598 177.425 176.870 -0.071 0.000 1.122 91 L CA -0.888 53.959 54.840 0.010 0.000 0.804 91 L CB 0.457 42.502 42.059 -0.023 0.000 1.150 91 L HN 0.396 nan 8.230 nan 0.000 0.457 92 D N 1.185 121.551 120.400 -0.056 0.000 2.360 92 D HA 0.035 4.675 4.640 -0.001 0.000 0.242 92 D C 0.775 176.979 176.300 -0.160 0.000 1.184 92 D CA -0.037 53.904 54.000 -0.098 0.000 0.930 92 D CB 1.389 42.130 40.800 -0.098 0.000 1.161 92 D HN 0.589 nan 8.370 nan 0.000 0.447 93 A N 1.233 123.974 122.820 -0.132 0.000 1.940 93 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 93 A C 2.360 179.848 177.584 -0.160 0.000 1.176 93 A CA 1.618 53.586 52.037 -0.117 0.000 0.631 93 A CB -0.832 18.145 19.000 -0.037 0.000 0.814 93 A HN 0.463 nan 8.150 nan 0.000 0.446 94 V N -0.137 119.623 119.914 -0.257 0.000 2.307 94 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 94 V C 2.588 178.366 176.094 -0.526 0.000 1.045 94 V CA 2.117 64.105 62.300 -0.521 0.000 1.024 94 V CB -0.813 30.564 31.823 -0.743 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.195 120.064 120.500 -0.402 0.000 2.115 95 R HA -0.096 4.243 4.340 -0.001 0.000 0.230 95 R C 2.516 178.682 176.300 -0.222 0.000 1.111 95 R CA 1.137 57.042 56.100 -0.326 0.000 0.976 95 R CB -0.351 29.849 30.300 -0.167 0.000 0.870 95 R HN 0.471 nan 8.270 nan 0.000 0.445 96 R N 0.063 120.435 120.500 -0.212 0.000 2.103 96 R HA -0.169 4.170 4.340 -0.001 0.000 0.242 96 R C 2.383 178.665 176.300 -0.030 0.000 1.142 96 R CA 1.760 57.745 56.100 -0.190 0.000 0.960 96 R CB -0.516 29.526 30.300 -0.430 0.000 0.858 96 R HN 0.274 nan 8.270 nan 0.000 0.439 97 C N -0.184 119.050 119.300 -0.110 0.000 2.425 97 C HA -0.056 4.404 4.460 -0.001 0.000 0.277 97 C C 2.896 177.788 174.990 -0.163 0.000 1.280 97 C CA 0.609 59.586 59.018 -0.068 0.000 1.744 97 C CB -0.988 26.774 27.740 0.036 0.000 1.989 97 C HN 0.599 nan 8.230 nan 0.000 0.491 98 A N 0.091 122.676 122.820 -0.392 0.000 1.902 98 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 98 A C 2.036 179.407 177.584 -0.354 0.000 1.181 98 A CA 1.580 53.242 52.037 -0.626 0.000 0.623 98 A CB -0.582 17.489 19.000 -1.548 0.000 0.818 98 A HN 0.489 nan 8.150 nan 0.000 0.443 99 L N -0.069 121.108 121.223 -0.077 0.000 2.056 99 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 99 L C 2.223 179.157 176.870 0.106 0.000 1.078 99 L CA 1.580 56.554 54.840 0.223 0.000 0.749 99 L CB -0.408 41.868 42.059 0.361 0.000 0.901 99 L HN 0.434 nan 8.230 nan 0.000 0.433 100 I N -0.268 120.360 120.570 0.096 0.000 2.208 100 I HA -0.328 3.841 4.170 -0.001 0.000 0.245 100 I C 2.392 178.544 176.117 0.058 0.000 1.097 100 I CA 1.454 62.791 61.300 0.062 0.000 1.363 100 I CB -0.655 37.369 38.000 0.040 0.000 1.051 100 I HN 0.439 nan 8.210 nan 0.000 0.413 101 N N 1.318 120.028 118.700 0.018 0.000 2.069 101 N HA -0.193 4.547 4.740 -0.001 0.000 0.191 101 N C 1.965 177.533 175.510 0.098 0.000 1.031 101 N CA 1.766 54.845 53.050 0.047 0.000 0.852 101 N CB -0.099 38.404 38.487 0.025 0.000 1.018 101 N HN 0.293 nan 8.380 nan 0.000 0.423 102 M N 0.008 119.613 119.600 0.009 0.000 2.108 102 M HA -0.141 4.338 4.480 -0.001 0.000 0.261 102 M C 2.228 178.470 176.300 -0.097 0.000 1.066 102 M CA 1.172 56.379 55.300 -0.157 0.000 1.107 102 M CB -0.233 32.148 32.600 -0.366 0.000 1.356 102 M HN -0.048 nan 8.290 nan 0.000 0.406 103 V N -0.253 119.646 119.914 -0.025 0.000 2.427 103 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 103 V C 2.103 178.229 176.094 0.053 0.000 1.051 103 V CA 1.693 63.988 62.300 -0.009 0.000 1.048 103 V CB -0.772 31.046 31.823 -0.008 0.000 0.666 103 V HN 0.341 nan 8.190 nan 0.000 0.456 104 F N 0.706 120.642 119.950 -0.024 0.000 2.095 104 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 104 F C 2.598 178.416 175.800 0.031 0.000 1.104 104 F CA 2.417 60.426 58.000 0.015 0.000 1.232 104 F CB -0.187 38.841 39.000 0.046 0.000 0.987 104 F HN 0.121 nan 8.300 nan 0.000 0.475 105 Q N -0.142 119.834 119.800 0.294 0.000 2.083 105 Q HA -0.178 4.161 4.340 -0.001 0.000 0.198 105 Q C 1.954 178.011 176.000 0.096 0.000 0.969 105 Q CA 1.958 57.898 55.803 0.227 0.000 0.838 105 Q CB -0.051 28.842 28.738 0.258 0.000 0.900 105 Q HN 0.637 nan 8.270 nan 0.000 0.436 106 M N -2.892 116.720 119.600 0.020 0.000 2.279 106 M HA 0.390 4.870 4.480 -0.001 0.000 0.306 106 M C 0.384 176.674 176.300 -0.017 0.000 0.965 106 M CA 0.548 55.850 55.300 0.004 0.000 1.038 106 M CB 1.576 34.159 32.600 -0.029 0.000 1.636 106 M HN 0.083 nan 8.290 nan 0.000 0.574 107 G N 1.919 110.695 108.800 -0.040 0.000 2.733 107 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.686 107 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.686 107 G C -0.381 174.496 174.900 -0.038 0.000 1.373 107 G CA -0.014 45.057 45.100 -0.048 0.000 0.838 107 G HN 0.488 nan 8.290 nan 0.000 0.588 108 E N -0.124 120.054 120.200 -0.038 0.000 2.077 108 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 108 E C 2.820 179.413 176.600 -0.012 0.000 0.989 108 E CA 2.236 58.618 56.400 -0.030 0.000 0.800 108 E CB -0.220 29.459 29.700 -0.034 0.000 0.746 108 E HN 0.587 nan 8.360 nan 0.000 0.452 109 T N -0.319 114.231 114.554 -0.006 0.000 2.777 109 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 109 T C 1.885 176.606 174.700 0.036 0.000 1.040 109 T CA 1.275 63.381 62.100 0.010 0.000 1.141 109 T CB -0.647 68.223 68.868 0.003 0.000 0.868 109 T HN 0.397 nan 8.240 nan 0.000 0.444 110 G N 1.017 109.840 108.800 0.038 0.000 2.421 110 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.216 110 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.216 110 G C 1.688 176.678 174.900 0.150 0.000 1.171 110 G CA 0.870 46.023 45.100 0.088 0.000 0.775 110 G HN 0.439 nan 8.290 nan 0.000 0.543 111 V N 1.552 121.490 119.914 0.039 0.000 2.427 111 V HA -0.070 4.049 4.120 -0.001 0.000 0.248 111 V C 3.273 179.423 176.094 0.093 0.000 1.051 111 V CA 1.760 64.043 62.300 -0.029 0.000 1.048 111 V CB -0.750 30.980 31.823 -0.154 0.000 0.666 111 V HN 0.456 nan 8.190 nan 0.000 0.456 112 A N 0.690 123.550 122.820 0.067 0.000 2.070 112 A HA -0.047 4.273 4.320 -0.001 0.000 0.220 112 A C 2.269 179.910 177.584 0.095 0.000 1.159 112 A CA 1.546 53.623 52.037 0.065 0.000 0.656 112 A CB -0.876 18.143 19.000 0.033 0.000 0.800 112 A HN 0.552 nan 8.150 nan 0.000 0.453 113 G N -1.916 106.962 108.800 0.130 0.000 2.679 113 G HA2 0.041 4.000 3.960 -0.001 0.000 0.212 113 G HA3 0.041 4.000 3.960 -0.001 0.000 0.212 113 G C 0.468 175.413 174.900 0.074 0.000 1.137 113 G CA 0.020 45.170 45.100 0.084 0.000 0.787 113 G HN 0.394 nan 8.290 nan 0.000 0.534 114 F N 2.195 122.130 119.950 -0.025 0.000 2.859 114 F HA 0.182 4.708 4.527 -0.002 0.000 0.315 114 F C 2.090 177.874 175.800 -0.028 0.000 1.207 114 F CA -0.093 57.892 58.000 -0.026 0.000 1.370 114 F CB -0.468 38.503 39.000 -0.049 0.000 1.314 114 F HN -0.048 nan 8.300 nan 0.000 0.555 115 T N -0.695 113.902 114.554 0.071 0.000 2.665 115 T HA -0.238 4.111 4.350 -0.001 0.000 0.268 115 T C 2.016 176.734 174.700 0.029 0.000 1.035 115 T CA 1.723 63.847 62.100 0.041 0.000 1.151 115 T CB -0.075 68.800 68.868 0.012 0.000 0.862 115 T HN 0.337 nan 8.240 nan 0.000 0.438 116 N N 0.879 119.589 118.700 0.018 0.000 2.216 116 N HA 0.015 4.755 4.740 -0.001 0.000 0.183 116 N C 2.194 177.714 175.510 0.017 0.000 1.017 116 N CA 0.835 53.889 53.050 0.006 0.000 0.861 116 N CB -0.451 38.031 38.487 -0.007 0.000 0.986 116 N HN 0.273 nan 8.380 nan 0.000 0.428 117 S N 1.379 117.115 115.700 0.059 0.000 2.368 117 S HA 0.042 4.511 4.470 -0.001 0.000 0.225 117 S C 2.149 176.740 174.600 -0.015 0.000 1.030 117 S CA 0.586 58.816 58.200 0.051 0.000 0.999 117 S CB -0.212 63.078 63.200 0.150 0.000 0.844 117 S HN 0.232 nan 8.310 nan 0.000 0.459 118 L N 1.018 122.246 121.223 0.009 0.000 2.046 118 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 118 L C 2.714 179.568 176.870 -0.026 0.000 1.077 118 L CA 1.318 56.147 54.840 -0.019 0.000 0.747 118 L CB -0.449 41.619 42.059 0.016 0.000 0.896 118 L HN 0.254 nan 8.230 nan 0.000 0.432 119 R N 0.410 120.899 120.500 -0.019 0.000 2.073 119 R HA -0.172 4.167 4.340 -0.001 0.000 0.234 119 R C 2.354 178.616 176.300 -0.064 0.000 1.134 119 R CA 1.592 57.671 56.100 -0.034 0.000 0.952 119 R CB -0.172 30.112 30.300 -0.027 0.000 0.850 119 R HN 0.254 nan 8.270 nan 0.000 0.433 120 M N 0.498 120.058 119.600 -0.066 0.000 2.159 120 M HA -0.179 4.300 4.480 -0.001 0.000 0.263 120 M C 2.241 178.449 176.300 -0.154 0.000 1.063 120 M CA 1.562 56.801 55.300 -0.101 0.000 1.110 120 M CB -0.250 32.310 32.600 -0.066 0.000 1.374 120 M HN 0.201 nan 8.290 nan 0.000 0.411 121 L N -0.292 120.870 121.223 -0.102 0.000 2.017 121 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 121 L C 2.651 179.462 176.870 -0.098 0.000 1.073 121 L CA 1.525 56.336 54.840 -0.048 0.000 0.745 121 L CB -0.709 41.334 42.059 -0.027 0.000 0.894 121 L HN 0.367 nan 8.230 nan 0.000 0.432 122 Q N -0.027 119.729 119.800 -0.073 0.000 2.124 122 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 122 Q C 2.098 178.016 176.000 -0.138 0.000 0.977 122 Q CA 1.511 57.276 55.803 -0.064 0.000 0.850 122 Q CB 0.064 28.782 28.738 -0.033 0.000 0.901 122 Q HN 0.505 nan 8.270 nan 0.000 0.429 123 Q N -0.128 119.557 119.800 -0.191 0.000 2.472 123 Q HA -0.010 4.329 4.340 -0.001 0.000 0.208 123 Q C -0.375 175.385 176.000 -0.401 0.000 0.958 123 Q CA 0.414 56.080 55.803 -0.228 0.000 0.932 123 Q CB 0.358 28.988 28.738 -0.180 0.000 1.007 123 Q HN 0.224 nan 8.270 nan 0.000 0.508 124 K N 0.310 120.294 120.400 -0.694 0.000 3.117 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.269 124 K C -0.795 175.015 176.600 -1.317 0.000 1.098 124 K CA 0.522 55.923 56.287 -1.477 0.000 0.785 124 K CB -1.351 30.591 32.500 -0.931 0.000 1.242 124 K HN 0.268 nan 8.250 nan 0.000 0.491 125 R N 0.172 120.213 120.500 -0.765 0.000 3.657 125 R HA 0.096 4.435 4.340 -0.001 0.000 0.220 125 R C 0.608 176.784 176.300 -0.207 0.000 1.548 125 R CA -0.273 55.590 56.100 -0.396 0.000 1.465 125 R CB -0.258 29.912 30.300 -0.216 0.000 1.330 125 R HN 0.306 nan 8.270 nan 0.000 0.707 126 W N 0.415 121.715 121.300 0.000 0.000 2.381 126 W HA -0.102 4.558 4.660 0.000 0.000 0.301 126 W C 1.168 177.697 176.519 0.018 0.000 1.205 126 W CA 0.271 57.624 57.345 0.012 0.000 1.285 126 W CB 0.091 29.566 29.460 0.026 0.000 1.133 126 W HN 0.347 nan 8.180 nan 0.000 0.521 127 D N 0.346 120.879 120.400 0.221 0.000 2.117 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 127 D C 1.765 178.118 176.300 0.089 0.000 0.982 127 D CA 1.384 55.466 54.000 0.137 0.000 0.828 127 D CB -0.450 40.407 40.800 0.094 0.000 0.967 127 D HN 0.253 nan 8.370 nan 0.000 0.464 128 E N 0.467 120.699 120.200 0.054 0.000 2.077 128 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 128 E C 2.093 178.714 176.600 0.034 0.000 0.989 128 E CA 1.006 57.420 56.400 0.023 0.000 0.800 128 E CB -0.065 29.628 29.700 -0.012 0.000 0.746 128 E HN 0.201 nan 8.360 nan 0.000 0.452 129 A N 1.496 124.346 122.820 0.050 0.000 1.902 129 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 129 A C 2.400 180.034 177.584 0.084 0.000 1.181 129 A CA 1.757 53.824 52.037 0.050 0.000 0.623 129 A CB -0.710 18.324 19.000 0.056 0.000 0.818 129 A HN 0.301 nan 8.150 nan 0.000 0.443 130 A N -0.622 122.272 122.820 0.124 0.000 1.902 130 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 130 A C 2.234 179.865 177.584 0.079 0.000 1.181 130 A CA 1.807 53.925 52.037 0.135 0.000 0.623 130 A CB -0.940 18.148 19.000 0.146 0.000 0.818 130 A HN 0.396 nan 8.150 nan 0.000 0.443 131 V N 1.097 121.038 119.914 0.046 0.000 2.343 131 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 131 V C 2.508 178.604 176.094 0.003 0.000 1.051 131 V CA 2.167 64.468 62.300 0.001 0.000 1.036 131 V CB -0.903 30.920 31.823 0.001 0.000 0.654 131 V HN 0.749 nan 8.190 nan 0.000 0.451 132 N N 0.129 118.850 118.700 0.036 0.000 2.142 132 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 132 N C 1.920 177.502 175.510 0.120 0.000 1.023 132 N CA 1.304 54.384 53.050 0.050 0.000 0.852 132 N CB -0.056 38.458 38.487 0.044 0.000 0.998 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.900 122.239 121.223 0.193 0.000 2.079 133 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 133 L C 2.459 179.565 176.870 0.393 0.000 1.081 133 L CA 1.284 56.366 54.840 0.403 0.000 0.752 133 L CB -0.369 41.932 42.059 0.403 0.000 0.896 133 L HN 0.186 nan 8.230 nan 0.000 0.433 134 A N -0.619 122.251 122.820 0.083 0.000 2.119 134 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 134 A C 1.301 178.772 177.584 -0.188 0.000 1.153 134 A CA 0.658 52.520 52.037 -0.291 0.000 0.692 134 A CB -0.254 18.304 19.000 -0.738 0.000 0.799 134 A HN 0.257 nan 8.150 nan 0.000 0.458 135 K N 1.834 122.219 120.400 -0.025 0.000 2.502 135 K HA 0.234 4.553 4.320 -0.001 0.000 0.244 135 K C -0.599 176.032 176.600 0.053 0.000 1.249 135 K CA 0.241 56.524 56.287 -0.006 0.000 1.193 135 K CB -0.178 32.309 32.500 -0.020 0.000 1.674 135 K HN 0.498 nan 8.250 nan 0.000 0.302 136 S N -1.174 114.610 115.700 0.140 0.000 2.547 136 S HA 0.267 4.736 4.470 -0.001 0.000 0.270 136 S C 0.517 175.267 174.600 0.249 0.000 1.150 136 S CA -1.170 57.148 58.200 0.196 0.000 0.850 136 S CB 1.945 65.403 63.200 0.431 0.000 1.118 136 S HN 0.480 nan 8.310 nan 0.000 0.461 137 R N 0.043 120.666 120.500 0.206 0.000 2.103 137 R HA -0.150 4.189 4.340 -0.001 0.000 0.242 137 R C 1.845 178.330 176.300 0.308 0.000 1.142 137 R CA 2.293 58.519 56.100 0.210 0.000 0.960 137 R CB -0.494 29.905 30.300 0.165 0.000 0.858 137 R HN 0.797 nan 8.270 nan 0.000 0.439 138 W N 0.675 122.110 121.300 0.225 0.000 2.301 138 W HA -0.332 4.328 4.660 0.000 0.000 0.325 138 W C 1.947 178.594 176.519 0.214 0.000 1.250 138 W CA 2.041 59.532 57.345 0.243 0.000 1.261 138 W CB -1.188 28.491 29.460 0.364 0.000 1.157 138 W HN 0.221 nan 8.180 nan 0.000 0.473 139 Y N 1.528 121.816 120.300 -0.021 0.000 2.145 139 Y HA -0.275 4.274 4.550 -0.001 0.000 0.286 139 Y C 2.255 178.066 175.900 -0.148 0.000 1.145 139 Y CA 2.821 60.744 58.100 -0.295 0.000 1.148 139 Y CB -1.036 37.345 38.460 -0.131 0.000 0.981 139 Y HN 0.043 nan 8.280 nan 0.000 0.507 140 N N -0.586 118.189 118.700 0.126 0.000 2.244 140 N HA -0.175 4.564 4.740 -0.001 0.000 0.183 140 N C 1.628 177.109 175.510 -0.047 0.000 1.016 140 N CA 1.392 54.471 53.050 0.048 0.000 0.866 140 N CB -0.073 38.483 38.487 0.115 0.000 0.980 140 N HN 0.378 nan 8.380 nan 0.000 0.430 141 Q N -0.588 119.202 119.800 -0.017 0.000 2.212 141 Q HA 0.063 4.402 4.340 -0.001 0.000 0.199 141 Q C 0.450 176.406 176.000 -0.073 0.000 0.950 141 Q CA 1.003 56.796 55.803 -0.017 0.000 0.863 141 Q CB 0.077 28.846 28.738 0.052 0.000 0.944 141 Q HN 0.430 nan 8.270 nan 0.000 0.465 142 T N -1.755 112.708 114.554 -0.151 0.000 3.466 142 T HA 0.289 4.639 4.350 -0.001 0.000 0.297 142 T C -2.264 172.197 174.700 -0.398 0.000 1.640 142 T CA -1.509 60.476 62.100 -0.192 0.000 1.631 142 T CB 1.345 70.165 68.868 -0.080 0.000 0.928 142 T HN -0.085 nan 8.240 nan 0.000 0.688 143 P HA -0.042 nan 4.420 nan 0.000 0.217 143 P C 1.084 178.074 177.300 -0.516 0.000 1.151 143 P CA 0.910 63.554 63.100 -0.761 0.000 0.828 143 P CB 0.267 31.558 31.700 -0.682 0.000 0.788 144 N N -0.032 118.485 118.700 -0.305 0.000 2.142 144 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 144 N C 2.028 177.425 175.510 -0.189 0.000 1.023 144 N CA 0.887 53.811 53.050 -0.210 0.000 0.852 144 N CB -0.824 37.577 38.487 -0.144 0.000 0.998 144 N HN 0.146 nan 8.380 nan 0.000 0.424 145 R N 0.777 121.177 120.500 -0.166 0.000 2.066 145 R HA 0.016 4.355 4.340 -0.001 0.000 0.232 145 R C 1.906 178.141 176.300 -0.109 0.000 1.131 145 R CA 1.322 57.375 56.100 -0.078 0.000 0.955 145 R CB -0.245 30.062 30.300 0.012 0.000 0.851 145 R HN 0.174 nan 8.270 nan 0.000 0.432 146 A N 1.393 123.987 122.820 -0.377 0.000 1.908 146 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 146 A C 2.031 179.477 177.584 -0.230 0.000 1.181 146 A CA 1.639 53.275 52.037 -0.668 0.000 0.627 146 A CB -0.339 17.793 19.000 -1.447 0.000 0.818 146 A HN 0.349 nan 8.150 nan 0.000 0.445 147 K N -0.642 119.659 120.400 -0.165 0.000 2.097 147 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 147 K C 2.321 178.919 176.600 -0.002 0.000 1.049 147 K CA 1.481 57.765 56.287 -0.005 0.000 0.933 147 K CB -0.188 32.291 32.500 -0.035 0.000 0.717 147 K HN 0.421 nan 8.250 nan 0.000 0.442 148 R N 0.360 120.821 120.500 -0.065 0.000 2.073 148 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 148 R C 2.317 178.678 176.300 0.102 0.000 1.134 148 R CA 1.342 57.379 56.100 -0.105 0.000 0.952 148 R CB -0.483 29.584 30.300 -0.388 0.000 0.850 148 R HN 0.020 nan 8.270 nan 0.000 0.433 149 V N 1.435 121.468 119.914 0.198 0.000 2.358 149 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 149 V C 2.277 178.515 176.094 0.239 0.000 1.047 149 V CA 1.669 64.124 62.300 0.257 0.000 1.035 149 V CB -0.375 31.718 31.823 0.450 0.000 0.658 149 V HN 0.271 nan 8.190 nan 0.000 0.452 150 I N -0.064 120.704 120.570 0.330 0.000 2.226 150 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 150 I C 2.535 178.792 176.117 0.233 0.000 1.100 150 I CA 1.765 63.291 61.300 0.378 0.000 1.374 150 I CB -0.636 37.547 38.000 0.305 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N 0.133 114.765 114.554 0.130 0.000 2.788 151 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 151 T C 1.882 176.590 174.700 0.013 0.000 1.044 151 T CA 1.994 64.133 62.100 0.065 0.000 1.139 151 T CB -0.312 68.575 68.868 0.032 0.000 0.867 151 T HN 0.401 nan 8.240 nan 0.000 0.454 152 T N 1.618 116.166 114.554 -0.009 0.000 2.746 152 T HA -0.032 4.317 4.350 -0.001 0.000 0.267 152 T C 1.557 176.113 174.700 -0.240 0.000 1.039 152 T CA 0.979 62.971 62.100 -0.179 0.000 1.142 152 T CB -0.473 68.265 68.868 -0.216 0.000 0.866 152 T HN 0.267 nan 8.240 nan 0.000 0.444 153 F N 1.330 121.217 119.950 -0.105 0.000 2.171 153 F HA 0.078 4.605 4.527 -0.000 0.000 0.300 153 F C 2.556 178.223 175.800 -0.222 0.000 1.090 153 F CA 0.582 58.494 58.000 -0.146 0.000 1.293 153 F CB -0.432 38.587 39.000 0.032 0.000 1.013 153 F HN -0.003 nan 8.300 nan 0.000 0.486 154 R N -0.062 120.493 120.500 0.092 0.000 2.075 154 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 154 R C 2.063 178.272 176.300 -0.151 0.000 1.126 154 R CA 2.012 58.144 56.100 0.053 0.000 0.963 154 R CB -0.321 30.038 30.300 0.098 0.000 0.858 154 R HN 0.404 nan 8.270 nan 0.000 0.435 155 T N -4.574 109.864 114.554 -0.193 0.000 3.015 155 T HA 0.198 4.547 4.350 -0.001 0.000 0.250 155 T C 1.264 175.763 174.700 -0.336 0.000 1.057 155 T CA 0.495 62.464 62.100 -0.218 0.000 1.066 155 T CB 0.633 69.430 68.868 -0.118 0.000 0.959 155 T HN 0.366 nan 8.240 nan 0.000 0.488 156 G N 2.015 110.559 108.800 -0.426 0.000 2.203 156 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.263 156 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.263 156 G C 0.229 174.889 174.900 -0.399 0.000 1.012 156 G CA 0.870 45.695 45.100 -0.458 0.000 0.749 156 G HN 1.264 nan 8.290 nan 0.000 0.512 157 T N -4.634 109.711 114.554 -0.349 0.000 2.926 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.289 157 T C 0.396 174.923 174.700 -0.289 0.000 1.054 157 T CA -0.611 61.326 62.100 -0.272 0.000 1.015 157 T CB 1.403 70.218 68.868 -0.089 0.000 1.167 157 T HN 0.293 nan 8.240 nan 0.000 0.526 158 W N 0.280 121.581 121.300 0.001 0.000 3.325 158 W HA 0.256 4.916 4.660 -0.000 0.000 0.370 158 W C 0.766 177.338 176.519 0.087 0.000 1.169 158 W CA -0.608 56.771 57.345 0.057 0.000 1.874 158 W CB 0.120 29.596 29.460 0.027 0.000 1.076 158 W HN 0.739 nan 8.180 nan 0.000 0.684 159 D N 0.719 121.243 120.400 0.207 0.000 2.182 159 D HA -0.187 4.452 4.640 -0.001 0.000 0.201 159 D C 2.205 178.572 176.300 0.110 0.000 0.986 159 D CA 1.499 55.579 54.000 0.134 0.000 0.847 159 D CB -0.352 40.485 40.800 0.061 0.000 0.942 159 D HN 0.184 nan 8.370 nan 0.000 0.467 160 A N -0.927 121.957 122.820 0.107 0.000 2.167 160 A HA -0.074 4.245 4.320 -0.001 0.000 0.214 160 A C 1.152 178.613 177.584 -0.205 0.000 1.151 160 A CA 0.643 52.643 52.037 -0.062 0.000 0.735 160 A CB -0.358 18.557 19.000 -0.142 0.000 0.802 160 A HN 0.270 nan 8.150 nan 0.000 0.467 161 Y N -0.808 119.566 120.300 0.125 0.000 2.430 161 Y HA 0.304 4.853 4.550 -0.001 0.000 0.248 161 Y C 1.615 177.536 175.900 0.035 0.000 1.108 161 Y CA 0.529 58.681 58.100 0.085 0.000 1.264 161 Y CB 0.124 38.656 38.460 0.120 0.000 1.172 161 Y HN 0.245 nan 8.280 nan 0.000 0.520 162 K N 0.000 120.508 120.400 0.180 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.560 32.500 0.100 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543