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 2huk_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 CNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.744 176.300 -0.927 0.000 1.140 1 M CA 0.000 54.860 55.300 -0.734 0.000 0.988 1 M CB 0.000 31.946 32.600 -1.090 0.000 1.302 2 N N 0.003 118.042 118.700 -1.102 0.000 3.116 2 N HA 0.374 5.124 4.740 0.017 0.000 0.244 2 N C 0.051 175.145 175.510 -0.694 0.000 1.485 2 N CA -0.649 51.964 53.050 -0.728 0.000 0.884 2 N CB 1.812 40.162 38.487 -0.228 0.000 1.415 2 N HN 0.704 nan 8.380 nan 0.000 0.524 3 I N -0.058 120.431 120.570 -0.134 0.000 2.394 3 I HA -0.159 4.021 4.170 0.017 0.000 0.251 3 I C 1.932 178.027 176.117 -0.035 0.000 1.136 3 I CA 0.971 62.308 61.300 0.063 0.000 1.425 3 I CB -0.124 38.047 38.000 0.285 0.000 1.079 3 I HN 0.568 nan 8.210 nan 0.000 0.425 4 F N 1.879 121.716 119.950 -0.189 0.000 2.102 4 F HA -0.261 4.277 4.527 0.019 0.000 0.298 4 F C 2.424 177.873 175.800 -0.585 0.000 1.105 4 F CA 1.679 59.278 58.000 -0.670 0.000 1.239 4 F CB -0.140 38.627 39.000 -0.389 0.000 0.991 4 F HN 0.036 nan 8.300 nan 0.000 0.474 5 E N 0.437 120.300 120.200 -0.562 0.000 2.106 5 E HA -0.260 4.100 4.350 0.017 0.000 0.192 5 E C 2.289 178.546 176.600 -0.572 0.000 0.984 5 E CA 1.417 57.454 56.400 -0.607 0.000 0.806 5 E CB -0.685 28.769 29.700 -0.410 0.000 0.750 5 E HN 0.567 nan 8.360 nan 0.000 0.458 6 M N 0.238 119.476 119.600 -0.604 0.000 2.065 6 M HA -0.205 4.285 4.480 0.017 0.000 0.259 6 M C 1.831 177.902 176.300 -0.382 0.000 1.069 6 M CA 1.441 56.364 55.300 -0.628 0.000 1.110 6 M CB 0.009 32.292 32.600 -0.529 0.000 1.328 6 M HN 0.070 nan 8.290 nan 0.000 0.405 7 L N 0.080 121.056 121.223 -0.413 0.000 2.156 7 L HA -0.068 4.282 4.340 0.017 0.000 0.208 7 L C 2.556 179.204 176.870 -0.369 0.000 1.095 7 L CA 1.486 56.124 54.840 -0.336 0.000 0.770 7 L CB -1.062 40.780 42.059 -0.362 0.000 0.914 7 L HN 0.357 nan 8.230 nan 0.000 0.439 8 R N 0.106 120.236 120.500 -0.616 0.000 2.091 8 R HA -0.179 4.171 4.340 0.017 0.000 0.238 8 R C 2.258 178.393 176.300 -0.275 0.000 1.136 8 R CA 1.697 57.478 56.100 -0.533 0.000 0.959 8 R CB -0.292 29.507 30.300 -0.835 0.000 0.856 8 R HN 0.297 nan 8.270 nan 0.000 0.437 9 I N 0.681 121.123 120.570 -0.213 0.000 2.202 9 I HA -0.234 3.946 4.170 0.017 0.000 0.242 9 I C 1.599 177.716 176.117 -0.000 0.000 1.091 9 I CA 1.306 62.569 61.300 -0.062 0.000 1.368 9 I CB -0.213 37.827 38.000 0.066 0.000 1.058 9 I HN 0.166 nan 8.210 nan 0.000 0.410 10 D N -0.106 120.313 120.400 0.033 0.000 2.194 10 D HA -0.134 4.516 4.640 0.017 0.000 0.204 10 D C 1.957 178.295 176.300 0.063 0.000 0.964 10 D CA 1.059 55.109 54.000 0.084 0.000 0.846 10 D CB 0.181 41.072 40.800 0.151 0.000 0.962 10 D HN 0.382 nan 8.370 nan 0.000 0.490 11 E N -0.663 119.557 120.200 0.033 0.000 2.399 11 E HA 0.309 4.669 4.350 0.017 0.000 0.205 11 E C 0.310 176.937 176.600 0.045 0.000 0.906 11 E CA 0.365 56.812 56.400 0.078 0.000 0.998 11 E CB 0.940 30.727 29.700 0.145 0.000 1.002 11 E HN 0.143 nan 8.360 nan 0.000 0.501 12 G N 0.814 109.602 108.800 -0.020 0.000 2.663 12 G HA2 -0.151 3.819 3.960 0.017 0.000 0.686 12 G HA3 -0.151 3.819 3.960 0.017 0.000 0.686 12 G C -1.311 173.571 174.900 -0.030 0.000 1.246 12 G CA -0.340 44.737 45.100 -0.037 0.000 0.795 12 G HN 0.172 nan 8.290 nan 0.000 0.627 13 L N 1.375 122.571 121.223 -0.045 0.000 2.404 13 L HA 0.740 5.090 4.340 0.017 0.000 0.272 13 L C -0.113 176.767 176.870 0.017 0.000 0.980 13 L CA -1.063 53.777 54.840 -0.001 0.000 0.836 13 L CB 1.200 43.230 42.059 -0.050 0.000 1.238 13 L HN 0.675 nan 8.230 nan 0.000 0.408 14 R N 5.467 126.014 120.500 0.077 0.000 2.514 14 R HA 0.423 4.773 4.340 0.017 0.000 0.301 14 R C 0.130 176.509 176.300 0.131 0.000 0.962 14 R CA -0.609 55.530 56.100 0.064 0.000 0.882 14 R CB 1.964 32.264 30.300 -0.000 0.000 1.143 14 R HN 0.753 nan 8.270 nan 0.000 0.452 15 L N 0.749 122.028 121.223 0.094 0.000 2.585 15 L HA 0.251 4.601 4.340 0.017 0.000 0.226 15 L C 0.643 177.576 176.870 0.105 0.000 1.113 15 L CA 0.508 55.405 54.840 0.094 0.000 0.876 15 L CB 0.116 42.212 42.059 0.061 0.000 1.072 15 L HN 0.331 nan 8.230 nan 0.000 0.468 16 K N 0.908 121.388 120.400 0.132 0.000 2.378 16 K HA 0.432 4.762 4.320 0.017 0.000 0.252 16 K C -0.288 176.447 176.600 0.224 0.000 0.931 16 K CA -0.747 55.621 56.287 0.135 0.000 0.794 16 K CB 1.980 34.540 32.500 0.100 0.000 1.181 16 K HN -0.132 nan 8.250 nan 0.000 0.425 17 I N 5.368 126.044 120.570 0.176 0.000 2.906 17 I HA -0.131 4.049 4.170 0.017 0.000 0.302 17 I C -0.101 176.198 176.117 0.303 0.000 1.220 17 I CA 0.640 62.052 61.300 0.186 0.000 1.441 17 I CB -0.305 37.737 38.000 0.071 0.000 1.336 17 I HN 0.584 nan 8.210 nan 0.000 0.565 18 Y N 4.615 125.022 120.300 0.179 0.000 2.705 18 Y HA 0.664 5.225 4.550 0.017 0.000 0.332 18 Y C -1.084 174.929 175.900 0.188 0.000 1.157 18 Y CA -1.725 56.476 58.100 0.168 0.000 1.091 18 Y CB 0.839 39.362 38.460 0.105 0.000 1.301 18 Y HN 0.256 nan 8.280 nan 0.000 0.488 19 K N 1.974 122.433 120.400 0.098 0.000 2.185 19 K HA 0.235 4.565 4.320 0.017 0.000 0.269 19 K C -0.910 175.703 176.600 0.021 0.000 0.987 19 K CA -0.848 55.384 56.287 -0.093 0.000 0.865 19 K CB 1.095 33.520 32.500 -0.126 0.000 1.090 19 K HN 0.817 nan 8.250 nan 0.000 0.450 20 D N 0.528 120.886 120.400 -0.069 0.000 2.356 20 D HA -0.093 4.557 4.640 0.017 0.000 0.258 20 D C 1.082 177.400 176.300 0.030 0.000 1.279 20 D CA -0.184 53.859 54.000 0.072 0.000 1.016 20 D CB 0.081 40.920 40.800 0.066 0.000 1.107 20 D HN 0.560 nan 8.370 nan 0.000 0.544 21 T N -3.757 110.824 114.554 0.044 0.000 3.113 21 T HA -0.063 4.298 4.350 0.017 0.000 0.263 21 T C 0.902 175.559 174.700 -0.071 0.000 1.143 21 T CA 0.766 62.868 62.100 0.003 0.000 1.090 21 T CB -0.420 68.467 68.868 0.031 0.000 0.922 21 T HN 0.535 nan 8.240 nan 0.000 0.521 22 E N 0.526 120.642 120.200 -0.140 0.000 2.481 22 E HA 0.374 4.735 4.350 0.017 0.000 0.198 22 E C 1.381 177.670 176.600 -0.519 0.000 1.027 22 E CA 0.029 56.241 56.400 -0.313 0.000 0.900 22 E CB 0.242 29.720 29.700 -0.369 0.000 0.993 22 E HN 0.605 nan 8.360 nan 0.000 0.482 23 G N 1.203 109.784 108.800 -0.366 0.000 2.141 23 G HA2 -0.271 3.699 3.960 0.017 0.000 0.242 23 G HA3 -0.271 3.699 3.960 0.017 0.000 0.242 23 G C -0.351 174.292 174.900 -0.428 0.000 0.982 23 G CA -0.198 44.678 45.100 -0.372 0.000 0.662 23 G HN 0.173 nan 8.290 nan 0.000 0.527 24 Y N 0.080 120.239 120.300 -0.236 0.000 2.308 24 Y HA 0.601 5.161 4.550 0.017 0.000 0.329 24 Y C 0.844 176.564 175.900 -0.299 0.000 1.111 24 Y CA -1.793 56.147 58.100 -0.267 0.000 1.179 24 Y CB 0.389 38.759 38.460 -0.151 0.000 1.201 24 Y HN 0.177 nan 8.280 nan 0.000 0.483 25 Y N 1.603 121.942 120.300 0.065 0.000 2.620 25 Y HA 0.240 4.801 4.550 0.017 0.000 0.330 25 Y C 0.673 176.485 175.900 -0.146 0.000 1.186 25 Y CA 0.226 58.287 58.100 -0.064 0.000 1.467 25 Y CB 0.099 38.546 38.460 -0.022 0.000 1.262 25 Y HN 0.485 nan 8.280 nan 0.000 0.550 26 T N 4.669 119.138 114.554 -0.142 0.000 2.894 26 T HA 0.708 5.068 4.350 0.017 0.000 0.309 26 T C -1.117 173.442 174.700 -0.235 0.000 1.208 26 T CA -0.697 61.228 62.100 -0.292 0.000 1.016 26 T CB 1.974 70.484 68.868 -0.596 0.000 1.192 26 T HN 0.563 nan 8.240 nan 0.000 0.491 27 I N -0.318 120.293 120.570 0.070 0.000 3.229 27 I HA 0.584 4.764 4.170 0.017 0.000 0.313 27 I C 0.491 176.807 176.117 0.331 0.000 1.317 27 I CA 0.245 61.703 61.300 0.265 0.000 0.940 27 I CB 1.659 39.778 38.000 0.198 0.000 1.315 27 I HN 0.947 nan 8.210 nan 0.000 0.484 28 G N 3.037 112.016 108.800 0.297 0.000 2.547 28 G HA2 -0.264 3.707 3.960 0.017 0.000 0.271 28 G HA3 -0.264 3.707 3.960 0.017 0.000 0.271 28 G C -0.215 174.861 174.900 0.293 0.000 1.209 28 G CA 0.162 45.422 45.100 0.266 0.000 0.959 28 G HN 0.748 nan 8.290 nan 0.000 0.563 29 I N 2.715 123.478 120.570 0.323 0.000 2.241 29 I HA 0.406 4.587 4.170 0.017 0.000 0.294 29 I C 1.620 178.000 176.117 0.438 0.000 1.145 29 I CA 0.671 62.170 61.300 0.333 0.000 1.261 29 I CB -0.065 38.097 38.000 0.271 0.000 1.475 29 I HN 1.600 nan 8.210 nan 0.000 0.533 30 G N 3.952 112.978 108.800 0.378 0.000 2.416 30 G HA2 -0.344 3.626 3.960 0.017 0.000 0.301 30 G HA3 -0.344 3.626 3.960 0.017 0.000 0.301 30 G C 0.235 175.270 174.900 0.226 0.000 0.985 30 G CA 0.303 45.589 45.100 0.309 0.000 0.934 30 G HN 0.838 nan 8.290 nan 0.000 0.513 31 H N -0.630 118.544 119.070 0.174 0.000 2.934 31 H HA 0.455 5.021 4.556 0.017 0.000 0.273 31 H C 0.635 175.980 175.328 0.027 0.000 1.121 31 H CA -0.861 55.248 56.048 0.100 0.000 1.451 31 H CB 0.457 30.297 29.762 0.130 0.000 1.469 31 H HN 0.310 nan 8.280 nan 0.000 0.476 32 L N 5.994 126.943 121.223 -0.458 0.000 2.477 32 L HA 0.067 4.417 4.340 0.017 0.000 0.272 32 L C -0.026 176.600 176.870 -0.407 0.000 1.157 32 L CA 0.440 55.074 54.840 -0.345 0.000 0.889 32 L CB 0.235 42.118 42.059 -0.293 0.000 1.158 32 L HN 0.860 nan 8.230 nan 0.000 0.473 33 L N 3.100 124.235 121.223 -0.148 0.000 2.221 33 L HA 0.218 4.568 4.340 0.017 0.000 0.202 33 L C 0.812 177.657 176.870 -0.041 0.000 1.074 33 L CA 0.713 55.532 54.840 -0.036 0.000 0.795 33 L CB -0.062 42.035 42.059 0.064 0.000 0.960 33 L HN 0.773 nan 8.230 nan 0.000 0.458 34 T N -1.865 112.670 114.554 -0.031 0.000 2.886 34 T HA 0.195 4.555 4.350 0.017 0.000 0.330 34 T C -0.178 174.462 174.700 -0.101 0.000 1.488 34 T CA -0.664 61.410 62.100 -0.044 0.000 1.054 34 T CB 1.583 70.470 68.868 0.032 0.000 1.348 34 T HN -0.036 nan 8.240 nan 0.000 0.489 35 K N 1.231 121.509 120.400 -0.203 0.000 2.459 35 K HA 0.148 4.478 4.320 0.017 0.000 0.193 35 K C 0.919 177.555 176.600 0.059 0.000 1.030 35 K CA -0.049 56.068 56.287 -0.284 0.000 1.026 35 K CB 0.194 32.401 32.500 -0.489 0.000 0.809 35 K HN 0.451 nan 8.250 nan 0.000 0.504 36 S N 2.252 117.998 115.700 0.075 0.000 2.549 36 S HA 0.060 4.540 4.470 0.017 0.000 0.286 36 S C -1.510 173.210 174.600 0.200 0.000 1.314 36 S CA -1.359 56.913 58.200 0.121 0.000 1.062 36 S CB 0.715 63.972 63.200 0.095 0.000 0.865 36 S HN 0.059 nan 8.310 nan 0.000 0.498 37 P HA 0.021 nan 4.420 nan 0.000 0.239 37 P C 0.105 177.590 177.300 0.308 0.000 1.184 37 P CA 0.173 63.375 63.100 0.171 0.000 0.760 37 P CB -0.088 31.661 31.700 0.082 0.000 0.884 38 S N 0.515 116.361 115.700 0.243 0.000 2.455 38 S HA 0.136 4.616 4.470 0.017 0.000 0.278 38 S C 1.143 175.781 174.600 0.063 0.000 1.216 38 S CA -0.719 57.571 58.200 0.149 0.000 1.055 38 S CB -0.080 63.160 63.200 0.067 0.000 0.939 38 S HN -0.109 nan 8.310 nan 0.000 0.494 39 L N 6.441 127.611 121.223 -0.088 0.000 2.083 39 L HA -0.057 4.293 4.340 0.017 0.000 0.209 39 L C 1.746 178.436 176.870 -0.300 0.000 1.083 39 L CA 1.957 56.472 54.840 -0.542 0.000 0.752 39 L CB -1.058 40.784 42.059 -0.362 0.000 0.899 39 L HN 0.816 nan 8.230 nan 0.000 0.433 40 N N -0.549 118.071 118.700 -0.134 0.000 2.104 40 N HA -0.216 4.534 4.740 0.017 0.000 0.190 40 N C 1.859 177.326 175.510 -0.071 0.000 1.024 40 N CA 1.191 54.190 53.050 -0.085 0.000 0.853 40 N CB -0.273 38.190 38.487 -0.041 0.000 1.008 40 N HN 0.543 nan 8.380 nan 0.000 0.424 41 A N 1.211 124.002 122.820 -0.049 0.000 1.877 41 A HA -0.063 4.267 4.320 0.017 0.000 0.216 41 A C 2.349 179.910 177.584 -0.038 0.000 1.186 41 A CA 1.748 53.773 52.037 -0.021 0.000 0.620 41 A CB -0.952 18.059 19.000 0.018 0.000 0.822 41 A HN 0.356 nan 8.150 nan 0.000 0.443 42 A N -0.139 122.628 122.820 -0.089 0.000 1.883 42 A HA -0.210 4.120 4.320 0.017 0.000 0.217 42 A C 2.118 179.650 177.584 -0.087 0.000 1.186 42 A CA 2.000 53.977 52.037 -0.100 0.000 0.624 42 A CB -0.515 18.306 19.000 -0.298 0.000 0.822 42 A HN 0.554 nan 8.150 nan 0.000 0.444 43 K N 0.267 120.593 120.400 -0.123 0.000 2.063 43 K HA -0.151 4.179 4.320 0.017 0.000 0.208 43 K C 2.459 179.038 176.600 -0.036 0.000 1.048 43 K CA 1.701 57.945 56.287 -0.071 0.000 0.928 43 K CB -0.260 32.194 32.500 -0.078 0.000 0.713 43 K HN 0.683 nan 8.250 nan 0.000 0.442 44 S N 1.132 116.812 115.700 -0.033 0.000 2.382 44 S HA -0.157 4.324 4.470 0.017 0.000 0.228 44 S C 1.846 176.443 174.600 -0.005 0.000 1.027 44 S CA 0.979 59.169 58.200 -0.016 0.000 0.991 44 S CB -0.155 63.036 63.200 -0.015 0.000 0.823 44 S HN 0.172 nan 8.310 nan 0.000 0.469 45 E N 1.081 121.281 120.200 0.000 0.000 2.072 45 E HA -0.017 4.343 4.350 0.017 0.000 0.191 45 E C 2.071 178.691 176.600 0.033 0.000 0.985 45 E CA 0.888 57.299 56.400 0.018 0.000 0.801 45 E CB -0.589 29.125 29.700 0.023 0.000 0.750 45 E HN 0.522 nan 8.360 nan 0.000 0.452 46 L N 1.907 123.148 121.223 0.030 0.000 2.046 46 L HA -0.163 4.187 4.340 0.017 0.000 0.208 46 L C 1.459 178.338 176.870 0.014 0.000 1.077 46 L CA 1.915 56.776 54.840 0.036 0.000 0.747 46 L CB -0.534 41.544 42.059 0.031 0.000 0.896 46 L HN -0.099 nan 8.230 nan 0.000 0.432 47 D N -0.237 120.166 120.400 0.005 0.000 2.117 47 D HA -0.179 4.471 4.640 0.017 0.000 0.197 47 D C 2.152 178.452 176.300 -0.000 0.000 0.987 47 D CA 1.283 55.283 54.000 -0.000 0.000 0.829 47 D CB -0.080 40.717 40.800 -0.005 0.000 0.961 47 D HN 0.407 nan 8.370 nan 0.000 0.460 48 K N 0.466 120.868 120.400 0.003 0.000 2.057 48 K HA -0.029 4.301 4.320 0.017 0.000 0.207 48 K C 2.117 178.718 176.600 0.002 0.000 1.049 48 K CA 1.136 57.425 56.287 0.002 0.000 0.931 48 K CB -0.080 32.423 32.500 0.006 0.000 0.714 48 K HN 0.047 nan 8.250 nan 0.000 0.440 49 A N 1.601 124.424 122.820 0.005 0.000 1.897 49 A HA -0.112 4.218 4.320 0.017 0.000 0.215 49 A C 2.108 179.680 177.584 -0.019 0.000 1.181 49 A CA 1.496 53.530 52.037 -0.005 0.000 0.620 49 A CB -0.393 18.605 19.000 -0.004 0.000 0.821 49 A HN 0.434 nan 8.150 nan 0.000 0.443 50 I N -4.621 115.940 120.570 -0.015 0.000 3.941 50 I HA 0.502 4.682 4.170 0.017 0.000 0.321 50 I C 1.116 177.225 176.117 -0.012 0.000 1.284 50 I CA 0.845 62.135 61.300 -0.018 0.000 1.226 50 I CB 0.221 38.211 38.000 -0.017 0.000 1.045 50 I HN 0.434 nan 8.210 nan 0.000 0.420 51 G N 1.773 110.567 108.800 -0.009 0.000 2.248 51 G HA2 -0.221 3.749 3.960 0.017 0.000 0.263 51 G HA3 -0.221 3.749 3.960 0.017 0.000 0.263 51 G C -0.025 174.871 174.900 -0.007 0.000 1.082 51 G CA 0.059 45.154 45.100 -0.008 0.000 0.863 51 G HN 0.588 nan 8.290 nan 0.000 0.495 52 R N -1.346 119.151 120.500 -0.005 0.000 2.739 52 R HA 0.322 4.672 4.340 0.017 0.000 0.271 52 R C -1.053 175.245 176.300 -0.004 0.000 1.010 52 R CA -1.192 54.905 56.100 -0.004 0.000 0.897 52 R CB 0.720 31.018 30.300 -0.003 0.000 1.236 52 R HN 0.081 nan 8.270 nan 0.000 0.466 53 N N 1.368 120.066 118.700 -0.004 0.000 2.466 53 N HA -0.002 4.748 4.740 0.017 0.000 0.263 53 N C 0.853 176.362 175.510 -0.003 0.000 1.178 53 N CA 0.185 53.232 53.050 -0.005 0.000 0.983 53 N CB 0.917 39.401 38.487 -0.005 0.000 1.331 53 N HN 0.626 nan 8.380 nan 0.000 0.500 54 T N -1.489 113.064 114.554 -0.003 0.000 3.043 54 T HA -0.056 4.304 4.350 0.017 0.000 0.263 54 T C 0.967 175.668 174.700 0.001 0.000 1.094 54 T CA 0.048 62.149 62.100 0.002 0.000 1.127 54 T CB -0.161 68.711 68.868 0.006 0.000 0.905 54 T HN 0.403 nan 8.240 nan 0.000 0.490 55 N N 1.290 119.986 118.700 -0.006 0.000 2.710 55 N HA -0.180 4.570 4.740 0.017 0.000 0.249 55 N C 0.916 176.421 175.510 -0.008 0.000 1.059 55 N CA 1.374 54.418 53.050 -0.010 0.000 0.720 55 N CB -1.597 36.887 38.487 -0.006 0.000 0.983 55 N HN 1.121 nan 8.380 nan 0.000 0.544 56 G N -2.799 105.997 108.800 -0.007 0.000 2.143 56 G HA2 -0.225 3.745 3.960 0.017 0.000 0.248 56 G HA3 -0.225 3.745 3.960 0.017 0.000 0.248 56 G C -0.175 174.744 174.900 0.031 0.000 0.991 56 G CA 0.320 45.421 45.100 0.002 0.000 0.689 56 G HN 0.860 nan 8.290 nan 0.000 0.522 57 V N 1.693 121.625 119.914 0.028 0.000 2.525 57 V HA 0.754 4.884 4.120 0.017 0.000 0.299 57 V C 0.453 176.567 176.094 0.033 0.000 1.034 57 V CA -0.395 61.927 62.300 0.037 0.000 0.863 57 V CB 1.681 33.521 31.823 0.029 0.000 0.999 57 V HN 0.723 nan 8.190 nan 0.000 0.423 58 I N 1.603 122.199 120.570 0.044 0.000 3.206 58 I HA 0.925 5.105 4.170 0.017 0.000 0.313 58 I C 0.204 176.344 176.117 0.038 0.000 1.103 58 I CA -0.613 60.709 61.300 0.038 0.000 0.985 58 I CB 2.654 40.681 38.000 0.044 0.000 1.240 58 I HN 0.617 nan 8.210 nan 0.000 0.464 59 T N -1.130 113.441 114.554 0.029 0.000 2.912 59 T HA 0.316 4.676 4.350 0.017 0.000 0.280 59 T C 0.757 175.480 174.700 0.038 0.000 0.989 59 T CA -0.559 61.557 62.100 0.027 0.000 0.995 59 T CB 1.859 70.734 68.868 0.011 0.000 1.077 59 T HN 0.916 nan 8.240 nan 0.000 0.531 60 K N 0.179 120.606 120.400 0.044 0.000 2.063 60 K HA -0.189 4.142 4.320 0.017 0.000 0.208 60 K C 1.306 177.921 176.600 0.025 0.000 1.048 60 K CA 1.940 58.272 56.287 0.074 0.000 0.928 60 K CB -0.365 32.188 32.500 0.088 0.000 0.713 60 K HN 0.603 nan 8.250 nan 0.000 0.442 61 D N 0.761 121.148 120.400 -0.022 0.000 2.144 61 D HA -0.137 4.513 4.640 0.017 0.000 0.199 61 D C 1.640 177.900 176.300 -0.066 0.000 0.984 61 D CA 1.196 55.149 54.000 -0.079 0.000 0.834 61 D CB -0.019 40.744 40.800 -0.062 0.000 0.955 61 D HN 0.414 nan 8.370 nan 0.000 0.465 62 E N 0.431 120.617 120.200 -0.023 0.000 2.106 62 E HA -0.061 4.299 4.350 0.017 0.000 0.192 62 E C 2.106 178.709 176.600 0.005 0.000 0.984 62 E CA 0.834 57.225 56.400 -0.014 0.000 0.806 62 E CB -0.032 29.667 29.700 -0.002 0.000 0.750 62 E HN 0.189 nan 8.360 nan 0.000 0.458 63 A N 1.515 124.365 122.820 0.049 0.000 1.908 63 A HA -0.282 4.048 4.320 0.017 0.000 0.218 63 A C 2.068 179.749 177.584 0.161 0.000 1.181 63 A CA 1.776 53.889 52.037 0.127 0.000 0.627 63 A CB -0.459 18.651 19.000 0.183 0.000 0.818 63 A HN 0.266 nan 8.150 nan 0.000 0.445 64 E N -0.153 120.042 120.200 -0.007 0.000 2.106 64 E HA -0.220 4.140 4.350 0.017 0.000 0.192 64 E C 2.080 178.662 176.600 -0.031 0.000 0.984 64 E CA 1.391 57.645 56.400 -0.244 0.000 0.806 64 E CB -0.135 29.078 29.700 -0.811 0.000 0.750 64 E HN 0.641 nan 8.360 nan 0.000 0.458 65 K N 0.582 120.954 120.400 -0.048 0.000 2.026 65 K HA -0.172 4.158 4.320 0.017 0.000 0.208 65 K C 2.219 178.815 176.600 -0.006 0.000 1.048 65 K CA 1.350 57.620 56.287 -0.029 0.000 0.929 65 K CB -0.176 32.297 32.500 -0.045 0.000 0.713 65 K HN 0.189 nan 8.250 nan 0.000 0.439 66 L N 0.315 121.524 121.223 -0.024 0.000 2.012 66 L HA -0.184 4.166 4.340 0.017 0.000 0.210 66 L C 2.543 179.449 176.870 0.060 0.000 1.073 66 L CA 1.357 56.123 54.840 -0.123 0.000 0.748 66 L CB -0.618 41.266 42.059 -0.292 0.000 0.891 66 L HN 0.214 nan 8.230 nan 0.000 0.431 67 F N 1.642 121.641 119.950 0.082 0.000 2.091 67 F HA -0.305 4.232 4.527 0.016 0.000 0.299 67 F C 2.414 178.332 175.800 0.196 0.000 1.103 67 F CA 1.913 60.050 58.000 0.227 0.000 1.228 67 F CB -0.411 38.773 39.000 0.307 0.000 0.984 67 F HN 0.130 nan 8.300 nan 0.000 0.477 68 N N 0.468 119.201 118.700 0.055 0.000 2.149 68 N HA -0.196 4.554 4.740 0.017 0.000 0.188 68 N C 1.786 177.251 175.510 -0.075 0.000 1.019 68 N CA 1.743 54.756 53.050 -0.062 0.000 0.857 68 N CB -0.591 37.902 38.487 0.010 0.000 0.997 68 N HN 0.566 nan 8.380 nan 0.000 0.426 69 Q N 0.293 120.073 119.800 -0.033 0.000 2.084 69 Q HA -0.102 4.248 4.340 0.017 0.000 0.202 69 Q C 1.008 176.999 176.000 -0.015 0.000 0.978 69 Q CA 1.057 56.847 55.803 -0.021 0.000 0.844 69 Q CB -0.058 28.674 28.738 -0.011 0.000 0.898 69 Q HN 0.350 nan 8.270 nan 0.000 0.426 70 D N 0.299 120.704 120.400 0.008 0.000 2.144 70 D HA -0.113 4.537 4.640 0.017 0.000 0.199 70 D C 2.048 178.344 176.300 -0.007 0.000 0.984 70 D CA 0.871 54.873 54.000 0.002 0.000 0.834 70 D CB -0.150 40.703 40.800 0.088 0.000 0.955 70 D HN 0.047 nan 8.370 nan 0.000 0.465 71 V N 1.733 121.618 119.914 -0.048 0.000 2.261 71 V HA -0.232 3.898 4.120 0.017 0.000 0.246 71 V C 1.922 178.004 176.094 -0.020 0.000 1.047 71 V CA 1.826 64.104 62.300 -0.036 0.000 1.015 71 V CB -0.460 31.200 31.823 -0.272 0.000 0.642 71 V HN 0.071 nan 8.190 nan 0.000 0.446 72 D N 0.459 120.834 120.400 -0.041 0.000 2.123 72 D HA -0.161 4.489 4.640 0.017 0.000 0.196 72 D C 2.199 178.477 176.300 -0.037 0.000 0.992 72 D CA 1.754 55.738 54.000 -0.026 0.000 0.833 72 D CB -0.364 40.423 40.800 -0.021 0.000 0.954 72 D HN 0.465 nan 8.370 nan 0.000 0.455 73 A N 0.938 123.731 122.820 -0.044 0.000 1.898 73 A HA -0.001 4.329 4.320 0.017 0.000 0.216 73 A C 2.321 179.858 177.584 -0.079 0.000 1.181 73 A CA 2.098 54.099 52.037 -0.061 0.000 0.620 73 A CB -0.645 18.314 19.000 -0.069 0.000 0.819 73 A HN 0.238 nan 8.150 nan 0.000 0.442 74 A N -0.567 122.208 122.820 -0.074 0.000 1.902 74 A HA 0.017 4.347 4.320 0.017 0.000 0.217 74 A C 2.212 179.732 177.584 -0.106 0.000 1.181 74 A CA 1.766 53.763 52.037 -0.068 0.000 0.623 74 A CB -0.853 18.176 19.000 0.048 0.000 0.818 74 A HN 0.376 nan 8.150 nan 0.000 0.443 75 V N -0.025 119.819 119.914 -0.116 0.000 2.358 75 V HA -0.234 3.896 4.120 0.017 0.000 0.246 75 V C 2.591 178.567 176.094 -0.197 0.000 1.047 75 V CA 2.084 64.243 62.300 -0.235 0.000 1.035 75 V CB -0.815 30.928 31.823 -0.133 0.000 0.658 75 V HN 0.510 nan 8.190 nan 0.000 0.452 76 R N 0.204 120.639 120.500 -0.108 0.000 2.096 76 R HA -0.111 4.239 4.340 0.017 0.000 0.235 76 R C 2.453 178.700 176.300 -0.088 0.000 1.127 76 R CA 1.432 57.484 56.100 -0.080 0.000 0.968 76 R CB -0.760 29.509 30.300 -0.052 0.000 0.861 76 R HN 0.599 nan 8.270 nan 0.000 0.440 77 G N 1.087 109.830 108.800 -0.096 0.000 2.402 77 G HA2 -0.219 3.752 3.960 0.017 0.000 0.216 77 G HA3 -0.219 3.752 3.960 0.017 0.000 0.216 77 G C 1.440 176.285 174.900 -0.092 0.000 1.162 77 G CA 0.467 45.517 45.100 -0.084 0.000 0.777 77 G HN 0.153 nan 8.290 nan 0.000 0.539 78 I N 0.400 120.882 120.570 -0.146 0.000 2.179 78 I HA -0.127 4.053 4.170 0.017 0.000 0.242 78 I C 2.641 178.682 176.117 -0.127 0.000 1.088 78 I CA 0.774 61.970 61.300 -0.174 0.000 1.357 78 I CB -0.134 37.635 38.000 -0.385 0.000 1.051 78 I HN 0.112 nan 8.210 nan 0.000 0.409 79 L N -0.109 121.032 121.223 -0.137 0.000 2.201 79 L HA -0.154 4.197 4.340 0.017 0.000 0.212 79 L C 2.564 179.418 176.870 -0.025 0.000 1.105 79 L CA 0.833 55.640 54.840 -0.055 0.000 0.775 79 L CB -0.550 41.484 42.059 -0.041 0.000 0.913 79 L HN 0.219 nan 8.230 nan 0.000 0.440 80 R N 0.242 120.719 120.500 -0.037 0.000 2.275 80 R HA -0.001 4.349 4.340 0.017 0.000 0.199 80 R C 0.447 176.737 176.300 -0.017 0.000 0.989 80 R CA 0.176 56.261 56.100 -0.024 0.000 1.016 80 R CB -0.050 30.232 30.300 -0.031 0.000 0.918 80 R HN 0.219 nan 8.270 nan 0.000 0.473 81 N N 0.396 119.085 118.700 -0.018 0.000 2.457 81 N HA 0.111 4.861 4.740 0.017 0.000 0.250 81 N C 0.285 175.798 175.510 0.005 0.000 0.982 81 N CA 0.092 53.136 53.050 -0.009 0.000 0.941 81 N CB 1.737 40.216 38.487 -0.014 0.000 1.120 81 N HN 0.015 nan 8.380 nan 0.000 0.505 82 A N 4.567 127.391 122.820 0.006 0.000 2.024 82 A HA -0.142 4.188 4.320 0.017 0.000 0.220 82 A C 1.779 179.375 177.584 0.019 0.000 1.164 82 A CA 1.296 53.340 52.037 0.013 0.000 0.643 82 A CB -0.116 18.889 19.000 0.008 0.000 0.806 82 A HN 0.710 nan 8.150 nan 0.000 0.451 83 K N -0.821 119.589 120.400 0.018 0.000 2.296 83 K HA 0.154 4.484 4.320 0.017 0.000 0.200 83 K C 1.290 177.914 176.600 0.040 0.000 1.048 83 K CA 0.763 57.065 56.287 0.024 0.000 0.966 83 K CB -0.051 32.460 32.500 0.018 0.000 0.754 83 K HN 0.528 nan 8.250 nan 0.000 0.466 84 L N 0.113 121.362 121.223 0.044 0.000 2.609 84 L HA 0.105 4.455 4.340 0.017 0.000 0.230 84 L C 2.392 179.326 176.870 0.108 0.000 1.064 84 L CA -0.002 54.880 54.840 0.070 0.000 0.873 84 L CB -0.114 41.972 42.059 0.045 0.000 1.139 84 L HN -0.014 nan 8.230 nan 0.000 0.490 85 K N 1.493 121.941 120.400 0.080 0.000 2.009 85 K HA -0.174 4.156 4.320 0.017 0.000 0.210 85 K C -0.619 176.063 176.600 0.137 0.000 1.049 85 K CA 1.790 58.143 56.287 0.111 0.000 0.929 85 K CB -0.816 31.723 32.500 0.066 0.000 0.714 85 K HN 0.134 nan 8.250 nan 0.000 0.440 86 P HA -0.145 nan 4.420 nan 0.000 0.216 86 P C 1.664 179.015 177.300 0.085 0.000 1.153 86 P CA 1.669 64.814 63.100 0.075 0.000 0.848 86 P CB -0.249 31.478 31.700 0.046 0.000 0.787 87 V N -3.025 116.947 119.914 0.096 0.000 2.307 87 V HA -0.287 3.844 4.120 0.017 0.000 0.245 87 V C 2.320 178.496 176.094 0.136 0.000 1.045 87 V CA 1.570 63.929 62.300 0.098 0.000 1.024 87 V CB -2.179 29.692 31.823 0.080 0.000 0.651 87 V HN -0.029 nan 8.190 nan 0.000 0.449 88 Y N 2.446 122.788 120.300 0.072 0.000 2.081 88 Y HA -0.271 4.289 4.550 0.016 0.000 0.280 88 Y C 2.341 178.284 175.900 0.071 0.000 1.163 88 Y CA 2.510 60.658 58.100 0.080 0.000 1.135 88 Y CB -0.610 37.891 38.460 0.069 0.000 0.970 88 Y HN 0.314 nan 8.280 nan 0.000 0.498 89 D N -0.845 119.621 120.400 0.111 0.000 2.182 89 D HA -0.174 4.476 4.640 0.017 0.000 0.201 89 D C 2.446 178.732 176.300 -0.024 0.000 0.986 89 D CA 1.649 55.667 54.000 0.030 0.000 0.847 89 D CB -0.519 40.333 40.800 0.086 0.000 0.942 89 D HN 0.505 nan 8.370 nan 0.000 0.467 90 S N -0.413 115.293 115.700 0.008 0.000 2.436 90 S HA -0.027 4.453 4.470 0.017 0.000 0.228 90 S C 1.078 175.700 174.600 0.037 0.000 1.014 90 S CA -0.021 58.194 58.200 0.025 0.000 0.950 90 S CB -0.287 62.937 63.200 0.040 0.000 0.784 90 S HN 0.118 nan 8.310 nan 0.000 0.504 91 L N 3.627 124.850 121.223 -0.001 0.000 2.397 91 L HA 0.266 4.616 4.340 0.017 0.000 0.271 91 L C 0.641 177.470 176.870 -0.069 0.000 1.148 91 L CA -0.734 54.119 54.840 0.022 0.000 0.825 91 L CB 0.376 42.445 42.059 0.016 0.000 1.117 91 L HN 0.442 nan 8.230 nan 0.000 0.456 92 D N 2.063 122.437 120.400 -0.043 0.000 2.354 92 D HA -0.011 4.639 4.640 0.017 0.000 0.238 92 D C 0.805 177.025 176.300 -0.133 0.000 1.250 92 D CA 0.024 53.972 54.000 -0.087 0.000 0.911 92 D CB 1.264 42.004 40.800 -0.102 0.000 1.163 92 D HN 0.587 nan 8.370 nan 0.000 0.456 93 A N 1.042 123.797 122.820 -0.109 0.000 1.930 93 A HA -0.088 4.242 4.320 0.017 0.000 0.217 93 A C 2.407 179.919 177.584 -0.121 0.000 1.175 93 A CA 1.392 53.380 52.037 -0.082 0.000 0.627 93 A CB -0.790 18.205 19.000 -0.008 0.000 0.815 93 A HN 0.457 nan 8.150 nan 0.000 0.443 94 V N 0.104 119.873 119.914 -0.241 0.000 2.307 94 V HA -0.264 3.866 4.120 0.017 0.000 0.245 94 V C 2.600 178.401 176.094 -0.488 0.000 1.045 94 V CA 2.220 64.194 62.300 -0.543 0.000 1.024 94 V CB -0.867 30.492 31.823 -0.773 0.000 0.651 94 V HN 0.528 nan 8.190 nan 0.000 0.449 95 R N -0.187 120.106 120.500 -0.344 0.000 2.092 95 R HA -0.098 4.252 4.340 0.017 0.000 0.231 95 R C 2.528 178.783 176.300 -0.075 0.000 1.119 95 R CA 1.218 57.187 56.100 -0.218 0.000 0.970 95 R CB -0.371 29.876 30.300 -0.088 0.000 0.864 95 R HN 0.476 nan 8.270 nan 0.000 0.440 96 R N 0.558 121.010 120.500 -0.080 0.000 2.091 96 R HA -0.135 4.216 4.340 0.017 0.000 0.238 96 R C 2.369 178.730 176.300 0.101 0.000 1.136 96 R CA 1.550 57.654 56.100 0.007 0.000 0.959 96 R CB -0.450 29.741 30.300 -0.181 0.000 0.856 96 R HN 0.223 nan 8.270 nan 0.000 0.437 97 A N 1.173 123.995 122.820 0.003 0.000 1.940 97 A HA -0.151 4.180 4.320 0.017 0.000 0.219 97 A C 2.372 179.930 177.584 -0.043 0.000 1.176 97 A CA 1.737 53.800 52.037 0.043 0.000 0.631 97 A CB -0.648 18.426 19.000 0.122 0.000 0.814 97 A HN 0.424 nan 8.150 nan 0.000 0.446 98 A N -0.658 122.013 122.820 -0.248 0.000 1.902 98 A HA -0.048 4.282 4.320 0.017 0.000 0.217 98 A C 2.124 179.575 177.584 -0.222 0.000 1.181 98 A CA 1.747 53.508 52.037 -0.460 0.000 0.623 98 A CB -0.568 17.697 19.000 -1.226 0.000 0.818 98 A HN 0.617 nan 8.150 nan 0.000 0.443 99 L N -0.175 121.080 121.223 0.053 0.000 2.056 99 L HA -0.055 4.295 4.340 0.017 0.000 0.207 99 L C 2.211 179.207 176.870 0.210 0.000 1.078 99 L CA 1.604 56.631 54.840 0.311 0.000 0.749 99 L CB -0.385 41.929 42.059 0.425 0.000 0.901 99 L HN 0.433 nan 8.230 nan 0.000 0.433 100 I N -0.450 120.242 120.570 0.203 0.000 2.315 100 I HA -0.279 3.901 4.170 0.017 0.000 0.248 100 I C 2.349 178.610 176.117 0.241 0.000 1.117 100 I CA 1.138 62.571 61.300 0.221 0.000 1.404 100 I CB -0.596 37.528 38.000 0.207 0.000 1.071 100 I HN 0.418 nan 8.210 nan 0.000 0.419 101 N N 1.543 120.316 118.700 0.122 0.000 2.061 101 N HA -0.225 4.525 4.740 0.017 0.000 0.193 101 N C 1.938 177.569 175.510 0.202 0.000 1.030 101 N CA 1.945 55.065 53.050 0.117 0.000 0.856 101 N CB -0.143 38.389 38.487 0.074 0.000 1.023 101 N HN 0.285 nan 8.380 nan 0.000 0.424 102 M N -0.068 119.611 119.600 0.131 0.000 2.117 102 M HA -0.134 4.357 4.480 0.017 0.000 0.262 102 M C 2.234 178.589 176.300 0.092 0.000 1.065 102 M CA 1.067 56.386 55.300 0.032 0.000 1.114 102 M CB -0.230 32.284 32.600 -0.143 0.000 1.361 102 M HN -0.050 nan 8.290 nan 0.000 0.408 103 V N -0.069 119.935 119.914 0.150 0.000 2.332 103 V HA -0.261 3.869 4.120 0.017 0.000 0.248 103 V C 2.111 178.313 176.094 0.181 0.000 1.055 103 V CA 1.872 64.256 62.300 0.140 0.000 1.038 103 V CB -0.811 31.086 31.823 0.124 0.000 0.651 103 V HN 0.267 nan 8.190 nan 0.000 0.450 104 F N 0.170 120.163 119.950 0.072 0.000 2.161 104 F HA -0.209 4.328 4.527 0.016 0.000 0.300 104 F C 2.595 178.458 175.800 0.106 0.000 1.089 104 F CA 2.074 60.134 58.000 0.100 0.000 1.282 104 F CB -0.485 38.605 39.000 0.149 0.000 1.010 104 F HN 0.156 nan 8.300 nan 0.000 0.485 105 Q N -0.079 119.896 119.800 0.290 0.000 2.083 105 Q HA -0.147 4.203 4.340 0.017 0.000 0.198 105 Q C 1.812 177.908 176.000 0.160 0.000 0.969 105 Q CA 1.815 57.758 55.803 0.233 0.000 0.838 105 Q CB 0.062 28.960 28.738 0.266 0.000 0.900 105 Q HN 0.552 nan 8.270 nan 0.000 0.436 106 M N -3.399 116.268 119.600 0.113 0.000 2.268 106 M HA 0.424 4.914 4.480 0.017 0.000 0.355 106 M C 0.418 176.749 176.300 0.052 0.000 0.938 106 M CA 0.312 55.662 55.300 0.083 0.000 1.025 106 M CB 1.633 34.275 32.600 0.070 0.000 1.773 106 M HN 0.070 nan 8.290 nan 0.000 0.613 107 G N 1.888 110.711 108.800 0.038 0.000 2.787 107 G HA2 -0.202 3.768 3.960 0.017 0.000 0.685 107 G HA3 -0.202 3.768 3.960 0.017 0.000 0.685 107 G C -0.200 174.707 174.900 0.013 0.000 1.437 107 G CA 0.099 45.202 45.100 0.006 0.000 0.872 107 G HN 0.546 nan 8.290 nan 0.000 0.566 108 E N -0.438 119.760 120.200 -0.005 0.000 2.085 108 E HA -0.126 4.234 4.350 0.017 0.000 0.194 108 E C 2.799 179.404 176.600 0.008 0.000 0.994 108 E CA 1.930 58.331 56.400 0.001 0.000 0.801 108 E CB -0.148 29.541 29.700 -0.018 0.000 0.743 108 E HN 0.589 nan 8.360 nan 0.000 0.453 109 T N -0.109 114.444 114.554 -0.002 0.000 2.720 109 T HA -0.163 4.197 4.350 0.017 0.000 0.268 109 T C 1.817 176.513 174.700 -0.008 0.000 1.037 109 T CA 1.243 63.339 62.100 -0.007 0.000 1.144 109 T CB -0.631 68.230 68.868 -0.012 0.000 0.864 109 T HN 0.399 nan 8.240 nan 0.000 0.444 110 G N 0.889 109.694 108.800 0.008 0.000 2.446 110 G HA2 -0.186 3.784 3.960 0.017 0.000 0.217 110 G HA3 -0.186 3.784 3.960 0.017 0.000 0.217 110 G C 1.698 176.636 174.900 0.063 0.000 1.168 110 G CA 1.028 46.138 45.100 0.017 0.000 0.771 110 G HN 0.449 nan 8.290 nan 0.000 0.551 111 V N 1.521 121.496 119.914 0.103 0.000 2.379 111 V HA -0.035 4.095 4.120 0.017 0.000 0.245 111 V C 3.301 179.508 176.094 0.189 0.000 1.044 111 V CA 1.712 64.129 62.300 0.195 0.000 1.036 111 V CB -0.824 31.057 31.823 0.097 0.000 0.664 111 V HN 0.462 nan 8.190 nan 0.000 0.453 112 A N 0.759 123.627 122.820 0.079 0.000 2.139 112 A HA -0.145 4.185 4.320 0.017 0.000 0.221 112 A C 2.302 179.889 177.584 0.004 0.000 1.159 112 A CA 1.762 53.825 52.037 0.043 0.000 0.662 112 A CB -1.036 17.973 19.000 0.014 0.000 0.796 112 A HN 0.566 nan 8.150 nan 0.000 0.463 113 G N -1.459 107.300 108.800 -0.068 0.000 2.471 113 G HA2 -0.023 3.947 3.960 0.017 0.000 0.219 113 G HA3 -0.023 3.947 3.960 0.017 0.000 0.219 113 G C 0.562 175.288 174.900 -0.289 0.000 1.125 113 G CA 0.275 45.241 45.100 -0.224 0.000 0.775 113 G HN 0.464 nan 8.290 nan 0.000 0.548 114 F N 2.122 122.057 119.950 -0.026 0.000 2.733 114 F HA 0.237 4.772 4.527 0.014 0.000 0.344 114 F C 1.931 177.715 175.800 -0.026 0.000 1.179 114 F CA -0.291 57.694 58.000 -0.023 0.000 1.316 114 F CB -0.100 38.872 39.000 -0.046 0.000 1.577 114 F HN -0.091 nan 8.300 nan 0.000 0.591 115 T N -0.711 113.883 114.554 0.067 0.000 2.665 115 T HA -0.233 4.127 4.350 0.017 0.000 0.268 115 T C 2.024 176.750 174.700 0.044 0.000 1.035 115 T CA 1.660 63.785 62.100 0.043 0.000 1.151 115 T CB -0.077 68.797 68.868 0.010 0.000 0.862 115 T HN 0.375 nan 8.240 nan 0.000 0.438 116 N N 0.929 119.660 118.700 0.052 0.000 2.142 116 N HA -0.004 4.746 4.740 0.017 0.000 0.186 116 N C 2.258 177.785 175.510 0.028 0.000 1.023 116 N CA 1.002 54.072 53.050 0.034 0.000 0.852 116 N CB -0.495 38.014 38.487 0.037 0.000 0.998 116 N HN 0.276 nan 8.380 nan 0.000 0.424 117 S N 1.562 117.301 115.700 0.065 0.000 2.356 117 S HA 0.012 4.492 4.470 0.017 0.000 0.223 117 S C 2.184 176.742 174.600 -0.069 0.000 1.032 117 S CA 0.685 58.886 58.200 0.001 0.000 1.005 117 S CB -0.308 62.896 63.200 0.006 0.000 0.867 117 S HN 0.238 nan 8.310 nan 0.000 0.449 118 L N 1.025 122.231 121.223 -0.030 0.000 2.046 118 L HA -0.115 4.235 4.340 0.017 0.000 0.208 118 L C 2.772 179.619 176.870 -0.039 0.000 1.077 118 L CA 1.331 56.144 54.840 -0.045 0.000 0.747 118 L CB -0.486 41.583 42.059 0.018 0.000 0.896 118 L HN 0.276 nan 8.230 nan 0.000 0.432 119 R N 0.362 120.847 120.500 -0.025 0.000 2.081 119 R HA -0.159 4.191 4.340 0.017 0.000 0.235 119 R C 2.334 178.591 176.300 -0.072 0.000 1.131 119 R CA 1.408 57.486 56.100 -0.037 0.000 0.960 119 R CB -0.134 30.150 30.300 -0.026 0.000 0.856 119 R HN 0.290 nan 8.270 nan 0.000 0.436 120 M N 0.514 120.067 119.600 -0.077 0.000 2.108 120 M HA -0.196 4.294 4.480 0.017 0.000 0.261 120 M C 2.254 178.446 176.300 -0.181 0.000 1.066 120 M CA 1.636 56.867 55.300 -0.115 0.000 1.107 120 M CB -0.241 32.310 32.600 -0.082 0.000 1.356 120 M HN 0.193 nan 8.290 nan 0.000 0.406 121 L N -0.381 120.762 121.223 -0.134 0.000 2.017 121 L HA -0.249 4.102 4.340 0.017 0.000 0.208 121 L C 2.673 179.477 176.870 -0.110 0.000 1.073 121 L CA 1.495 56.289 54.840 -0.076 0.000 0.745 121 L CB -0.814 41.210 42.059 -0.057 0.000 0.894 121 L HN 0.408 nan 8.230 nan 0.000 0.432 122 Q N 0.168 119.923 119.800 -0.074 0.000 2.152 122 Q HA -0.288 4.062 4.340 0.017 0.000 0.206 122 Q C 1.989 177.905 176.000 -0.140 0.000 0.985 122 Q CA 1.797 57.563 55.803 -0.062 0.000 0.863 122 Q CB 0.014 28.731 28.738 -0.035 0.000 0.904 122 Q HN 0.548 nan 8.270 nan 0.000 0.422 123 Q N -0.417 119.261 119.800 -0.204 0.000 2.444 123 Q HA 0.021 4.371 4.340 0.017 0.000 0.206 123 Q C -0.354 175.397 176.000 -0.415 0.000 0.948 123 Q CA 0.190 55.852 55.803 -0.235 0.000 0.946 123 Q CB 0.446 29.073 28.738 -0.185 0.000 1.027 123 Q HN 0.227 nan 8.270 nan 0.000 0.513 124 K N 0.057 120.024 120.400 -0.721 0.000 3.160 124 K HA -0.208 4.122 4.320 0.017 0.000 0.280 124 K C -0.676 175.055 176.600 -1.449 0.000 1.154 124 K CA 0.592 55.953 56.287 -1.543 0.000 0.822 124 K CB -1.266 30.724 32.500 -0.849 0.000 1.239 124 K HN 0.274 nan 8.250 nan 0.000 0.489 125 R N 0.314 120.327 120.500 -0.812 0.000 3.657 125 R HA 0.084 4.435 4.340 0.017 0.000 0.220 125 R C 0.704 176.851 176.300 -0.254 0.000 1.548 125 R CA -0.267 55.567 56.100 -0.444 0.000 1.465 125 R CB -0.273 29.882 30.300 -0.242 0.000 1.330 125 R HN 0.287 nan 8.270 nan 0.000 0.707 126 W N 0.576 121.873 121.300 -0.004 0.000 2.355 126 W HA -0.171 4.498 4.660 0.015 0.000 0.309 126 W C 1.354 177.882 176.519 0.015 0.000 1.206 126 W CA 0.289 57.641 57.345 0.010 0.000 1.284 126 W CB -0.005 29.471 29.460 0.025 0.000 1.145 126 W HN 0.343 nan 8.180 nan 0.000 0.502 127 D N 0.010 120.537 120.400 0.212 0.000 2.117 127 D HA -0.183 4.468 4.640 0.017 0.000 0.198 127 D C 1.833 178.180 176.300 0.077 0.000 0.982 127 D CA 1.537 55.614 54.000 0.128 0.000 0.828 127 D CB -0.509 40.344 40.800 0.087 0.000 0.967 127 D HN 0.316 nan 8.370 nan 0.000 0.464 128 E N 0.416 120.640 120.200 0.040 0.000 2.072 128 E HA -0.109 4.251 4.350 0.017 0.000 0.191 128 E C 2.008 178.621 176.600 0.022 0.000 0.985 128 E CA 0.883 57.291 56.400 0.014 0.000 0.801 128 E CB 0.044 29.732 29.700 -0.021 0.000 0.750 128 E HN 0.137 nan 8.360 nan 0.000 0.452 129 A N 1.354 124.190 122.820 0.028 0.000 1.883 129 A HA -0.187 4.143 4.320 0.017 0.000 0.217 129 A C 2.423 180.040 177.584 0.055 0.000 1.186 129 A CA 2.094 54.142 52.037 0.019 0.000 0.624 129 A CB -0.962 18.045 19.000 0.012 0.000 0.822 129 A HN 0.427 nan 8.150 nan 0.000 0.444 130 A N -1.102 121.783 122.820 0.109 0.000 1.902 130 A HA -0.174 4.156 4.320 0.017 0.000 0.217 130 A C 2.334 179.961 177.584 0.072 0.000 1.181 130 A CA 1.722 53.837 52.037 0.130 0.000 0.623 130 A CB -1.306 17.782 19.000 0.146 0.000 0.818 130 A HN 0.618 nan 8.150 nan 0.000 0.443 131 C N -0.889 118.437 119.300 0.043 0.000 2.429 131 C HA -0.086 4.384 4.460 0.017 0.000 0.277 131 C C 2.685 177.677 174.990 0.003 0.000 1.262 131 C CA 1.340 60.361 59.018 0.004 0.000 1.733 131 C CB -1.627 26.116 27.740 0.004 0.000 2.010 131 C HN 0.803 nan 8.230 nan 0.000 0.483 132 N N 0.618 119.336 118.700 0.030 0.000 2.120 132 N HA -0.068 4.682 4.740 0.017 0.000 0.188 132 N C 1.485 177.052 175.510 0.096 0.000 1.024 132 N CA 1.278 54.358 53.050 0.051 0.000 0.852 132 N CB -0.273 38.244 38.487 0.050 0.000 1.003 132 N HN 0.464 nan 8.380 nan 0.000 0.424 133 L N -0.410 120.879 121.223 0.111 0.000 2.141 133 L HA 0.014 4.364 4.340 0.017 0.000 0.209 133 L C 2.225 179.199 176.870 0.173 0.000 1.094 133 L CA 0.950 55.910 54.840 0.201 0.000 0.763 133 L CB -0.427 41.789 42.059 0.261 0.000 0.908 133 L HN 0.205 nan 8.230 nan 0.000 0.437 134 A N -0.263 122.550 122.820 -0.011 0.000 2.121 134 A HA -0.143 4.187 4.320 0.017 0.000 0.218 134 A C 2.096 179.456 177.584 -0.373 0.000 1.154 134 A CA 1.131 52.941 52.037 -0.378 0.000 0.679 134 A CB -0.265 18.462 19.000 -0.455 0.000 0.795 134 A HN 0.320 nan 8.150 nan 0.000 0.458 135 K N 0.877 121.223 120.400 -0.089 0.000 2.444 135 K HA 0.046 4.376 4.320 0.017 0.000 0.193 135 K C 0.545 177.204 176.600 0.099 0.000 1.024 135 K CA 0.431 56.706 56.287 -0.019 0.000 1.077 135 K CB 0.083 32.591 32.500 0.014 0.000 0.833 135 K HN 0.605 nan 8.250 nan 0.000 0.517 136 S N 0.189 116.015 115.700 0.209 0.000 2.617 136 S HA 0.156 4.636 4.470 0.017 0.000 0.269 136 S C 1.030 175.820 174.600 0.318 0.000 1.292 136 S CA -0.786 57.623 58.200 0.349 0.000 1.010 136 S CB 2.040 65.623 63.200 0.638 0.000 0.944 136 S HN 0.225 nan 8.310 nan 0.000 0.536 137 R N 0.073 120.753 120.500 0.299 0.000 2.096 137 R HA -0.139 4.211 4.340 0.017 0.000 0.235 137 R C 2.014 178.516 176.300 0.337 0.000 1.127 137 R CA 1.754 58.009 56.100 0.257 0.000 0.968 137 R CB -0.545 29.870 30.300 0.191 0.000 0.861 137 R HN 0.873 nan 8.270 nan 0.000 0.440 138 W N 0.702 122.160 121.300 0.264 0.000 2.302 138 W HA -0.323 4.356 4.660 0.032 0.000 0.320 138 W C 1.824 178.459 176.519 0.193 0.000 1.241 138 W CA 1.959 59.452 57.345 0.248 0.000 1.264 138 W CB -1.059 28.608 29.460 0.345 0.000 1.154 138 W HN 0.211 nan 8.180 nan 0.000 0.483 139 Y N 1.441 121.676 120.300 -0.109 0.000 2.128 139 Y HA -0.301 4.243 4.550 -0.009 0.000 0.284 139 Y C 2.319 178.108 175.900 -0.185 0.000 1.154 139 Y CA 2.824 60.709 58.100 -0.359 0.000 1.149 139 Y CB -0.970 37.374 38.460 -0.194 0.000 0.976 139 Y HN 0.089 nan 8.280 nan 0.000 0.505 140 N N -0.698 118.119 118.700 0.196 0.000 2.166 140 N HA -0.206 4.544 4.740 0.017 0.000 0.186 140 N C 1.706 177.218 175.510 0.003 0.000 1.019 140 N CA 1.097 54.216 53.050 0.115 0.000 0.856 140 N CB -0.080 38.492 38.487 0.141 0.000 0.993 140 N HN 0.418 nan 8.380 nan 0.000 0.426 141 Q N -0.135 119.676 119.800 0.018 0.000 2.083 141 Q HA -0.023 4.327 4.340 0.017 0.000 0.198 141 Q C 0.787 176.755 176.000 -0.053 0.000 0.969 141 Q CA 1.203 57.018 55.803 0.019 0.000 0.838 141 Q CB -0.045 28.754 28.738 0.102 0.000 0.900 141 Q HN 0.435 nan 8.270 nan 0.000 0.436 142 T N -2.252 112.206 114.554 -0.160 0.000 3.542 142 T HA 0.277 4.638 4.350 0.017 0.000 0.276 142 T C -2.272 172.166 174.700 -0.436 0.000 1.412 142 T CA -1.424 60.552 62.100 -0.207 0.000 1.664 142 T CB 1.381 70.203 68.868 -0.077 0.000 0.863 142 T HN -0.072 nan 8.240 nan 0.000 0.661 143 P HA -0.075 nan 4.420 nan 0.000 0.219 143 P C 1.125 178.058 177.300 -0.611 0.000 1.150 143 P CA 0.856 63.455 63.100 -0.835 0.000 0.814 143 P CB 0.271 31.575 31.700 -0.659 0.000 0.787 144 N N 0.429 118.918 118.700 -0.351 0.000 2.058 144 N HA -0.150 4.600 4.740 0.017 0.000 0.191 144 N C 2.094 177.467 175.510 -0.227 0.000 1.037 144 N CA 1.048 53.953 53.050 -0.242 0.000 0.848 144 N CB -0.741 37.652 38.487 -0.157 0.000 1.021 144 N HN 0.173 nan 8.380 nan 0.000 0.422 145 R N 0.948 121.334 120.500 -0.191 0.000 2.073 145 R HA -0.040 4.310 4.340 0.017 0.000 0.234 145 R C 2.177 178.382 176.300 -0.157 0.000 1.134 145 R CA 1.563 57.605 56.100 -0.096 0.000 0.952 145 R CB -0.255 30.054 30.300 0.015 0.000 0.850 145 R HN 0.203 nan 8.270 nan 0.000 0.433 146 A N 0.933 123.465 122.820 -0.480 0.000 1.933 146 A HA -0.173 4.157 4.320 0.017 0.000 0.218 146 A C 1.980 179.351 177.584 -0.355 0.000 1.175 146 A CA 1.604 53.135 52.037 -0.844 0.000 0.628 146 A CB -0.344 17.634 19.000 -1.704 0.000 0.814 146 A HN 0.346 nan 8.150 nan 0.000 0.444 147 K N -0.615 119.596 120.400 -0.314 0.000 2.057 147 K HA -0.126 4.204 4.320 0.017 0.000 0.207 147 K C 2.340 178.902 176.600 -0.062 0.000 1.049 147 K CA 1.492 57.730 56.287 -0.082 0.000 0.931 147 K CB -0.183 32.262 32.500 -0.092 0.000 0.714 147 K HN 0.404 nan 8.250 nan 0.000 0.440 148 R N 0.345 120.768 120.500 -0.130 0.000 2.075 148 R HA -0.084 4.267 4.340 0.017 0.000 0.232 148 R C 2.328 178.622 176.300 -0.010 0.000 1.126 148 R CA 1.182 57.168 56.100 -0.189 0.000 0.963 148 R CB -0.447 29.596 30.300 -0.428 0.000 0.858 148 R HN 0.016 nan 8.270 nan 0.000 0.435 149 V N 1.500 121.473 119.914 0.099 0.000 2.343 149 V HA -0.237 3.893 4.120 0.017 0.000 0.247 149 V C 2.273 178.434 176.094 0.111 0.000 1.051 149 V CA 1.704 64.085 62.300 0.135 0.000 1.036 149 V CB -0.357 31.677 31.823 0.352 0.000 0.654 149 V HN 0.264 nan 8.190 nan 0.000 0.451 150 I N -0.172 120.545 120.570 0.244 0.000 2.286 150 I HA -0.232 3.949 4.170 0.017 0.000 0.248 150 I C 2.516 178.747 176.117 0.190 0.000 1.115 150 I CA 1.737 63.232 61.300 0.326 0.000 1.392 150 I CB -0.542 37.622 38.000 0.273 0.000 1.065 150 I HN 0.303 nan 8.210 nan 0.000 0.418 151 T N 0.077 114.682 114.554 0.086 0.000 2.759 151 T HA -0.170 4.190 4.350 0.017 0.000 0.269 151 T C 1.869 176.564 174.700 -0.008 0.000 1.042 151 T CA 2.008 64.127 62.100 0.032 0.000 1.140 151 T CB -0.325 68.535 68.868 -0.013 0.000 0.864 151 T HN 0.411 nan 8.240 nan 0.000 0.455 152 T N 1.752 116.283 114.554 -0.039 0.000 2.737 152 T HA -0.034 4.327 4.350 0.017 0.000 0.265 152 T C 1.592 176.159 174.700 -0.221 0.000 1.038 152 T CA 1.014 63.013 62.100 -0.168 0.000 1.144 152 T CB -0.550 68.197 68.868 -0.202 0.000 0.866 152 T HN 0.259 nan 8.240 nan 0.000 0.434 153 F N 1.467 121.373 119.950 -0.074 0.000 2.095 153 F HA -0.028 4.507 4.527 0.014 0.000 0.298 153 F C 2.624 178.339 175.800 -0.142 0.000 1.104 153 F CA 0.891 58.839 58.000 -0.087 0.000 1.232 153 F CB -0.591 38.448 39.000 0.065 0.000 0.987 153 F HN 0.004 nan 8.300 nan 0.000 0.475 154 R N -0.017 120.570 120.500 0.146 0.000 2.073 154 R HA -0.161 4.189 4.340 0.017 0.000 0.234 154 R C 2.116 178.356 176.300 -0.099 0.000 1.134 154 R CA 2.194 58.353 56.100 0.099 0.000 0.952 154 R CB -0.424 29.941 30.300 0.108 0.000 0.850 154 R HN 0.444 nan 8.270 nan 0.000 0.433 155 T N -4.425 110.034 114.554 -0.158 0.000 3.015 155 T HA 0.196 4.556 4.350 0.017 0.000 0.250 155 T C 1.247 175.755 174.700 -0.320 0.000 1.057 155 T CA 0.468 62.454 62.100 -0.190 0.000 1.066 155 T CB 0.606 69.409 68.868 -0.108 0.000 0.959 155 T HN 0.403 nan 8.240 nan 0.000 0.488 156 G N 2.036 110.588 108.800 -0.413 0.000 2.225 156 G HA2 -0.210 3.761 3.960 0.017 0.000 0.267 156 G HA3 -0.210 3.761 3.960 0.017 0.000 0.267 156 G C 0.210 174.873 174.900 -0.396 0.000 1.024 156 G CA 0.843 45.669 45.100 -0.457 0.000 0.784 156 G HN 1.278 nan 8.290 nan 0.000 0.507 157 T N -4.674 109.675 114.554 -0.341 0.000 2.907 157 T HA 0.580 4.940 4.350 0.017 0.000 0.290 157 T C 0.403 174.940 174.700 -0.273 0.000 1.066 157 T CA -0.580 61.358 62.100 -0.270 0.000 1.012 157 T CB 1.294 70.109 68.868 -0.089 0.000 1.184 157 T HN 0.310 nan 8.240 nan 0.000 0.522 158 W N 0.364 121.670 121.300 0.011 0.000 3.400 158 W HA 0.256 4.925 4.660 0.015 0.000 0.347 158 W C 0.832 177.435 176.519 0.139 0.000 1.218 158 W CA -0.568 56.828 57.345 0.086 0.000 1.837 158 W CB -0.073 29.402 29.460 0.024 0.000 1.067 158 W HN 0.719 nan 8.180 nan 0.000 0.701 159 D N 0.877 121.404 120.400 0.212 0.000 2.182 159 D HA -0.207 4.443 4.640 0.017 0.000 0.201 159 D C 2.234 178.580 176.300 0.076 0.000 0.986 159 D CA 1.615 55.689 54.000 0.123 0.000 0.847 159 D CB -0.512 40.317 40.800 0.049 0.000 0.942 159 D HN 0.195 nan 8.370 nan 0.000 0.467 160 A N -0.383 122.458 122.820 0.035 0.000 2.070 160 A HA -0.176 4.155 4.320 0.017 0.000 0.220 160 A C 1.307 178.680 177.584 -0.350 0.000 1.159 160 A CA 0.972 52.882 52.037 -0.211 0.000 0.656 160 A CB -0.647 18.116 19.000 -0.394 0.000 0.800 160 A HN 0.322 nan 8.150 nan 0.000 0.453 161 Y N -1.114 119.218 120.300 0.054 0.000 2.458 161 Y HA 0.169 4.732 4.550 0.021 0.000 0.256 161 Y C 1.923 177.821 175.900 -0.002 0.000 1.159 161 Y CA 0.280 58.393 58.100 0.022 0.000 1.261 161 Y CB 0.164 38.648 38.460 0.039 0.000 1.119 161 Y HN 0.252 nan 8.280 nan 0.000 0.524 162 K N 0.981 121.445 120.400 0.106 0.000 2.044 162 K HA -0.201 4.129 4.320 0.017 0.000 0.210 162 K C 0.691 177.306 176.600 0.025 0.000 1.049 162 K CA 1.892 58.217 56.287 0.063 0.000 0.927 162 K CB -0.041 32.487 32.500 0.046 0.000 0.713 162 K HN 0.271 nan 8.250 nan 0.000 0.443 163 N N 0.382 119.085 118.700 0.004 0.000 2.268 163 N HA 0.121 4.872 4.740 0.017 0.000 0.204 163 N C -0.030 175.471 175.510 -0.015 0.000 1.124 163 N CA 0.202 53.246 53.050 -0.010 0.000 0.838 163 N CB 0.435 38.910 38.487 -0.019 0.000 0.994 163 N HN 0.144 nan 8.380 nan 0.000 0.489 164 L N 0.000 121.221 121.223 -0.003 0.000 2.949 164 L HA 0.000 4.350 4.340 0.017 0.000 0.249 164 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 164 L CB 0.000 42.062 42.059 0.005 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502