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 137l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKFELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI 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 0.000 175.716 176.300 -0.974 0.000 1.140 1 M CA 0.000 54.757 55.300 -0.905 0.000 0.988 1 M CB 0.000 31.675 32.600 -1.542 0.000 1.302 2 N N 1.452 119.623 118.700 -0.882 0.000 3.179 2 N HA 0.419 5.159 4.740 -0.000 0.000 0.250 2 N C -0.167 175.146 175.510 -0.329 0.000 1.507 2 N CA -0.648 52.145 53.050 -0.429 0.000 0.883 2 N CB 0.259 38.683 38.487 -0.106 0.000 1.435 2 N HN 0.579 nan 8.380 nan 0.000 0.532 3 I N -0.342 120.144 120.570 -0.141 0.000 2.264 3 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 3 I C 1.084 177.029 176.117 -0.286 0.000 1.111 3 I CA 1.504 62.664 61.300 -0.233 0.000 1.382 3 I CB -0.325 37.493 38.000 -0.303 0.000 1.060 3 I HN 0.580 nan 8.210 nan 0.000 0.418 4 F N 0.917 120.785 119.950 -0.135 0.000 2.102 4 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 4 F C 2.495 178.313 175.800 0.030 0.000 1.105 4 F CA 1.850 59.817 58.000 -0.055 0.000 1.239 4 F CB -0.851 38.090 39.000 -0.097 0.000 0.991 4 F HN 0.095 nan 8.300 nan 0.000 0.474 5 E N -0.200 120.031 120.200 0.052 0.000 2.150 5 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 5 E C 2.192 178.713 176.600 -0.131 0.000 0.985 5 E CA 1.038 57.405 56.400 -0.054 0.000 0.814 5 E CB -0.241 29.359 29.700 -0.168 0.000 0.752 5 E HN 0.413 nan 8.360 nan 0.000 0.466 6 M N 0.623 120.065 119.600 -0.264 0.000 2.086 6 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 6 M C 2.036 178.218 176.300 -0.197 0.000 1.067 6 M CA 1.479 56.537 55.300 -0.404 0.000 1.116 6 M CB 0.044 32.356 32.600 -0.481 0.000 1.348 6 M HN 0.138 nan 8.290 nan 0.000 0.407 7 L N -0.415 120.738 121.223 -0.117 0.000 2.056 7 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 7 L C 2.620 179.418 176.870 -0.120 0.000 1.078 7 L CA 1.270 56.042 54.840 -0.113 0.000 0.749 7 L CB -0.607 41.368 42.059 -0.140 0.000 0.901 7 L HN 0.314 nan 8.230 nan 0.000 0.433 8 R N -0.050 120.409 120.500 -0.069 0.000 2.105 8 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 8 R C 2.244 178.503 176.300 -0.067 0.000 1.135 8 R CA 1.464 57.485 56.100 -0.132 0.000 0.967 8 R CB -0.376 29.892 30.300 -0.054 0.000 0.861 8 R HN 0.348 nan 8.270 nan 0.000 0.442 9 I N 0.564 121.131 120.570 -0.006 0.000 2.163 9 I HA -0.273 3.896 4.170 -0.000 0.000 0.240 9 I C 1.760 177.918 176.117 0.068 0.000 1.081 9 I CA 1.285 62.619 61.300 0.057 0.000 1.353 9 I CB -0.247 37.854 38.000 0.168 0.000 1.054 9 I HN 0.111 nan 8.210 nan 0.000 0.407 10 D N 0.440 120.902 120.400 0.104 0.000 2.144 10 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 10 D C 2.024 178.350 176.300 0.043 0.000 0.978 10 D CA 1.177 55.239 54.000 0.103 0.000 0.833 10 D CB -0.037 40.857 40.800 0.157 0.000 0.961 10 D HN 0.415 nan 8.370 nan 0.000 0.470 11 E N 0.055 120.251 120.200 -0.006 0.000 2.364 11 E HA 0.241 4.591 4.350 -0.000 0.000 0.196 11 E C 1.354 177.921 176.600 -0.055 0.000 0.990 11 E CA 0.373 56.779 56.400 0.011 0.000 0.886 11 E CB 0.996 30.718 29.700 0.036 0.000 0.866 11 E HN 0.177 nan 8.360 nan 0.000 0.493 12 G N 1.856 110.603 108.800 -0.088 0.000 2.782 12 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.228 12 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.228 12 G C -0.894 173.928 174.900 -0.130 0.000 1.372 12 G CA -0.159 44.874 45.100 -0.111 0.000 0.862 12 G HN 0.190 nan 8.290 nan 0.000 0.547 13 L N 0.045 121.197 121.223 -0.118 0.000 2.406 13 L HA 0.816 5.156 4.340 -0.000 0.000 0.270 13 L C 0.165 176.996 176.870 -0.065 0.000 0.982 13 L CA -0.595 54.194 54.840 -0.084 0.000 0.843 13 L CB 1.344 43.362 42.059 -0.069 0.000 1.225 13 L HN 0.727 nan 8.230 nan 0.000 0.412 14 R N 4.796 125.290 120.500 -0.010 0.000 2.562 14 R HA 0.494 4.834 4.340 -0.000 0.000 0.298 14 R C 0.083 176.463 176.300 0.132 0.000 0.961 14 R CA -0.695 55.426 56.100 0.034 0.000 0.881 14 R CB 1.890 32.148 30.300 -0.071 0.000 1.159 14 R HN 0.744 nan 8.270 nan 0.000 0.450 15 L N 1.760 123.038 121.223 0.091 0.000 2.607 15 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 15 L C 0.063 176.993 176.870 0.101 0.000 1.123 15 L CA 0.676 55.568 54.840 0.087 0.000 0.890 15 L CB -0.032 42.057 42.059 0.050 0.000 1.103 15 L HN 0.333 nan 8.230 nan 0.000 0.468 16 K N 0.111 120.593 120.400 0.137 0.000 2.395 16 K HA 0.517 4.837 4.320 -0.000 0.000 0.247 16 K C -0.519 176.199 176.600 0.196 0.000 0.973 16 K CA -0.984 55.380 56.287 0.128 0.000 0.828 16 K CB 2.592 35.151 32.500 0.097 0.000 1.272 16 K HN -0.156 nan 8.250 nan 0.000 0.439 17 I N 2.765 123.415 120.570 0.134 0.000 2.845 17 I HA -0.120 4.050 4.170 -0.000 0.000 0.296 17 I C -0.257 175.994 176.117 0.222 0.000 1.216 17 I CA 0.565 61.935 61.300 0.117 0.000 1.438 17 I CB -0.326 37.712 38.000 0.063 0.000 1.342 17 I HN 0.551 nan 8.210 nan 0.000 0.577 18 Y N 4.205 124.601 120.300 0.160 0.000 2.655 18 Y HA 0.641 5.191 4.550 0.000 0.000 0.336 18 Y C -1.291 174.685 175.900 0.125 0.000 1.154 18 Y CA -1.620 56.557 58.100 0.129 0.000 1.055 18 Y CB 0.931 39.437 38.460 0.077 0.000 1.295 18 Y HN 0.241 nan 8.280 nan 0.000 0.465 19 K N 2.180 122.730 120.400 0.250 0.000 2.159 19 K HA 0.234 4.554 4.320 -0.000 0.000 0.266 19 K C -0.906 175.826 176.600 0.219 0.000 0.975 19 K CA -0.710 55.619 56.287 0.070 0.000 0.865 19 K CB 1.691 34.162 32.500 -0.049 0.000 1.087 19 K HN 0.895 nan 8.250 nan 0.000 0.446 20 D N 0.429 120.890 120.400 0.102 0.000 2.425 20 D HA -0.047 4.593 4.640 -0.000 0.000 0.274 20 D C 1.001 177.325 176.300 0.040 0.000 1.242 20 D CA -0.200 53.889 54.000 0.148 0.000 1.060 20 D CB -0.019 40.862 40.800 0.135 0.000 1.112 20 D HN 0.531 nan 8.370 nan 0.000 0.561 21 T N -3.230 111.346 114.554 0.036 0.000 3.072 21 T HA -0.049 4.300 4.350 -0.000 0.000 0.266 21 T C 0.983 175.628 174.700 -0.092 0.000 1.127 21 T CA 0.661 62.755 62.100 -0.011 0.000 1.107 21 T CB -0.120 68.762 68.868 0.022 0.000 0.910 21 T HN 0.341 nan 8.240 nan 0.000 0.513 22 E N 0.733 120.819 120.200 -0.191 0.000 2.472 22 E HA 0.270 4.620 4.350 -0.000 0.000 0.196 22 E C 1.662 177.899 176.600 -0.605 0.000 1.033 22 E CA 0.574 56.725 56.400 -0.416 0.000 0.886 22 E CB 0.277 29.614 29.700 -0.605 0.000 0.944 22 E HN 0.679 nan 8.360 nan 0.000 0.492 23 G N 1.021 109.576 108.800 -0.408 0.000 2.157 23 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.239 23 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.239 23 G C -0.255 174.428 174.900 -0.362 0.000 0.982 23 G CA -0.095 44.799 45.100 -0.343 0.000 0.650 23 G HN 0.114 nan 8.290 nan 0.000 0.527 24 Y N 0.119 120.305 120.300 -0.191 0.000 2.301 24 Y HA 0.595 5.145 4.550 -0.000 0.000 0.325 24 Y C 0.890 176.621 175.900 -0.281 0.000 1.203 24 Y CA -1.920 56.031 58.100 -0.248 0.000 1.255 24 Y CB 0.245 38.634 38.460 -0.118 0.000 1.232 24 Y HN 0.177 nan 8.280 nan 0.000 0.501 25 Y N 1.375 121.732 120.300 0.095 0.000 2.677 25 Y HA 0.209 4.759 4.550 -0.000 0.000 0.335 25 Y C 0.715 176.525 175.900 -0.150 0.000 1.162 25 Y CA 0.197 58.273 58.100 -0.041 0.000 1.483 25 Y CB -0.320 38.130 38.460 -0.017 0.000 1.209 25 Y HN 0.486 nan 8.280 nan 0.000 0.528 26 T N 4.584 118.995 114.554 -0.238 0.000 2.887 26 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 26 T C -1.017 173.311 174.700 -0.621 0.000 1.087 26 T CA -0.775 61.047 62.100 -0.464 0.000 1.009 26 T CB 2.151 70.619 68.868 -0.665 0.000 1.203 26 T HN 0.538 nan 8.240 nan 0.000 0.518 27 I N -0.792 119.609 120.570 -0.282 0.000 3.066 27 I HA 0.534 4.704 4.170 -0.000 0.000 0.307 27 I C 0.648 176.909 176.117 0.239 0.000 1.366 27 I CA 0.186 61.489 61.300 0.007 0.000 0.972 27 I CB 1.563 39.604 38.000 0.069 0.000 1.307 27 I HN 0.886 nan 8.210 nan 0.000 0.470 28 G N 4.360 113.328 108.800 0.280 0.000 2.591 28 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.298 28 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.298 28 G C 0.012 175.028 174.900 0.193 0.000 1.195 28 G CA 0.503 45.718 45.100 0.192 0.000 0.989 28 G HN 0.741 nan 8.290 nan 0.000 0.551 29 I N 2.629 123.242 120.570 0.072 0.000 2.325 29 I HA 0.470 4.640 4.170 -0.000 0.000 0.285 29 I C 1.392 177.628 176.117 0.198 0.000 1.128 29 I CA 0.604 61.853 61.300 -0.084 0.000 1.261 29 I CB 0.077 37.646 38.000 -0.719 0.000 1.529 29 I HN 1.695 nan 8.210 nan 0.000 0.557 30 G N 2.659 111.676 108.800 0.362 0.000 2.246 30 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.273 30 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.273 30 G C 0.089 175.178 174.900 0.315 0.000 1.055 30 G CA 0.018 45.376 45.100 0.429 0.000 0.851 30 G HN 0.766 nan 8.290 nan 0.000 0.500 31 H N -0.287 118.875 119.070 0.153 0.000 2.846 31 H HA 0.527 5.082 4.556 -0.000 0.000 0.278 31 H C 0.705 176.028 175.328 -0.009 0.000 1.117 31 H CA -0.868 55.217 56.048 0.062 0.000 1.406 31 H CB 0.410 30.219 29.762 0.079 0.000 1.445 31 H HN 0.387 nan 8.280 nan 0.000 0.469 32 L N 5.404 126.378 121.223 -0.415 0.000 2.490 32 L HA 0.023 4.363 4.340 -0.000 0.000 0.274 32 L C -0.049 176.579 176.870 -0.403 0.000 1.201 32 L CA 0.557 55.208 54.840 -0.315 0.000 0.869 32 L CB 0.279 42.209 42.059 -0.214 0.000 1.123 32 L HN 0.875 nan 8.230 nan 0.000 0.484 33 L N 2.812 123.937 121.223 -0.163 0.000 2.269 33 L HA 0.271 4.610 4.340 -0.000 0.000 0.200 33 L C 0.836 177.680 176.870 -0.043 0.000 1.069 33 L CA 0.772 55.568 54.840 -0.073 0.000 0.804 33 L CB -0.020 42.054 42.059 0.024 0.000 0.987 33 L HN 0.815 nan 8.230 nan 0.000 0.468 34 T N -1.957 112.588 114.554 -0.016 0.000 2.775 34 T HA 0.201 4.551 4.350 -0.000 0.000 0.320 34 T C -0.752 173.891 174.700 -0.095 0.000 1.597 34 T CA -0.629 61.453 62.100 -0.029 0.000 1.022 34 T CB 1.523 70.420 68.868 0.048 0.000 1.485 34 T HN -0.033 nan 8.240 nan 0.000 0.494 35 K N 0.979 121.250 120.400 -0.215 0.000 2.373 35 K HA 0.244 4.564 4.320 -0.000 0.000 0.202 35 K C 0.678 177.205 176.600 -0.121 0.000 1.025 35 K CA -0.162 55.846 56.287 -0.465 0.000 1.115 35 K CB 0.605 32.650 32.500 -0.758 0.000 0.858 35 K HN 0.490 nan 8.250 nan 0.000 0.525 36 S N 1.843 117.553 115.700 0.017 0.000 2.580 36 S HA 0.156 4.626 4.470 -0.000 0.000 0.274 36 S C -1.811 172.923 174.600 0.223 0.000 1.329 36 S CA -1.273 56.982 58.200 0.092 0.000 1.036 36 S CB 0.773 64.017 63.200 0.073 0.000 0.919 36 S HN -0.033 nan 8.310 nan 0.000 0.515 37 P HA 0.145 nan 4.420 nan 0.000 0.249 37 P C -0.084 177.410 177.300 0.323 0.000 1.229 37 P CA 0.101 63.352 63.100 0.252 0.000 0.788 37 P CB 0.039 31.823 31.700 0.139 0.000 1.072 38 S N 0.453 116.285 115.700 0.220 0.000 2.438 38 S HA 0.247 4.717 4.470 -0.000 0.000 0.293 38 S C 0.979 175.496 174.600 -0.139 0.000 1.141 38 S CA -0.651 57.592 58.200 0.072 0.000 1.080 38 S CB 0.305 63.515 63.200 0.017 0.000 0.978 38 S HN -0.090 nan 8.310 nan 0.000 0.479 39 L N 5.971 126.994 121.223 -0.332 0.000 2.201 39 L HA 0.057 4.397 4.340 -0.000 0.000 0.212 39 L C 1.763 178.438 176.870 -0.326 0.000 1.105 39 L CA 1.697 56.122 54.840 -0.693 0.000 0.775 39 L CB -0.348 41.413 42.059 -0.498 0.000 0.913 39 L HN 0.648 nan 8.230 nan 0.000 0.440 40 N N 0.061 118.669 118.700 -0.154 0.000 2.270 40 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 40 N C 1.804 177.309 175.510 -0.008 0.000 1.016 40 N CA 1.197 54.209 53.050 -0.063 0.000 0.870 40 N CB -0.118 38.347 38.487 -0.036 0.000 0.979 40 N HN 0.513 nan 8.380 nan 0.000 0.431 41 A N 1.350 124.153 122.820 -0.029 0.000 1.933 41 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 41 A C 2.412 180.046 177.584 0.082 0.000 1.175 41 A CA 1.626 53.686 52.037 0.039 0.000 0.628 41 A CB -0.533 18.479 19.000 0.019 0.000 0.814 41 A HN 0.307 nan 8.150 nan 0.000 0.444 42 A N 0.081 122.874 122.820 -0.046 0.000 1.877 42 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 42 A C 2.124 179.694 177.584 -0.023 0.000 1.186 42 A CA 1.738 53.737 52.037 -0.063 0.000 0.620 42 A CB -0.441 18.387 19.000 -0.286 0.000 0.822 42 A HN 0.519 nan 8.150 nan 0.000 0.443 43 K N -1.501 118.876 120.400 -0.038 0.000 2.057 43 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 43 K C 1.836 178.458 176.600 0.036 0.000 1.049 43 K CA 1.549 57.833 56.287 -0.005 0.000 0.931 43 K CB -0.405 32.092 32.500 -0.004 0.000 0.714 43 K HN 0.498 nan 8.250 nan 0.000 0.440 44 F N 2.925 122.850 119.950 -0.043 0.000 2.069 44 F HA -0.237 4.289 4.527 -0.000 0.000 0.298 44 F C 2.223 178.015 175.800 -0.013 0.000 1.113 44 F CA 1.641 59.626 58.000 -0.026 0.000 1.214 44 F CB -0.053 38.931 39.000 -0.027 0.000 0.978 44 F HN -0.030 nan 8.300 nan 0.000 0.474 45 E N 0.454 120.652 120.200 -0.002 0.000 2.085 45 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 45 E C 2.213 178.749 176.600 -0.108 0.000 0.994 45 E CA 1.349 57.702 56.400 -0.078 0.000 0.801 45 E CB -0.960 28.767 29.700 0.046 0.000 0.743 45 E HN 0.468 nan 8.360 nan 0.000 0.453 46 L N 1.794 122.983 121.223 -0.056 0.000 2.017 46 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 46 L C 1.552 178.372 176.870 -0.084 0.000 1.073 46 L CA 1.962 56.781 54.840 -0.034 0.000 0.745 46 L CB -0.556 41.501 42.059 -0.004 0.000 0.894 46 L HN -0.084 nan 8.230 nan 0.000 0.432 47 D N 0.005 120.327 120.400 -0.131 0.000 2.104 47 D HA -0.261 4.378 4.640 -0.000 0.000 0.194 47 D C 2.068 178.264 176.300 -0.174 0.000 0.994 47 D CA 1.803 55.718 54.000 -0.140 0.000 0.830 47 D CB -0.261 40.451 40.800 -0.146 0.000 0.959 47 D HN 0.521 nan 8.370 nan 0.000 0.452 48 K N 0.450 120.682 120.400 -0.280 0.000 2.362 48 K HA 0.043 4.362 4.320 -0.000 0.000 0.200 48 K C 1.628 178.146 176.600 -0.137 0.000 1.046 48 K CA 1.058 57.192 56.287 -0.254 0.000 0.952 48 K CB 0.153 32.400 32.500 -0.422 0.000 0.753 48 K HN 0.054 nan 8.250 nan 0.000 0.466 49 A N 0.795 123.554 122.820 -0.102 0.000 1.973 49 A HA 0.117 4.437 4.320 -0.000 0.000 0.210 49 A C 1.862 179.408 177.584 -0.063 0.000 1.200 49 A CA 0.147 52.149 52.037 -0.058 0.000 0.707 49 A CB 0.052 19.042 19.000 -0.016 0.000 0.862 49 A HN 0.229 nan 8.150 nan 0.000 0.461 50 I N -0.880 119.651 120.570 -0.064 0.000 2.585 50 I HA 0.116 4.286 4.170 -0.000 0.000 0.254 50 I C 1.803 177.891 176.117 -0.048 0.000 1.129 50 I CA 1.529 62.797 61.300 -0.052 0.000 1.455 50 I CB -1.358 36.617 38.000 -0.041 0.000 1.111 50 I HN 0.529 nan 8.210 nan 0.000 0.433 51 G N 2.404 111.168 108.800 -0.060 0.000 2.140 51 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.211 51 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.211 51 G C 0.352 175.226 174.900 -0.044 0.000 1.013 51 G CA 0.401 45.469 45.100 -0.054 0.000 0.705 51 G HN 0.616 nan 8.290 nan 0.000 0.508 52 R N -2.113 118.360 120.500 -0.045 0.000 2.747 52 R HA 0.573 4.912 4.340 -0.000 0.000 0.272 52 R C -1.167 175.113 176.300 -0.033 0.000 1.032 52 R CA -0.992 55.089 56.100 -0.032 0.000 0.896 52 R CB 0.200 30.486 30.300 -0.023 0.000 1.253 52 R HN 0.004 nan 8.270 nan 0.000 0.461 53 N N 0.379 119.067 118.700 -0.021 0.000 2.415 53 N HA 0.094 4.834 4.740 -0.000 0.000 0.246 53 N C 0.353 175.857 175.510 -0.011 0.000 1.078 53 N CA 0.150 53.191 53.050 -0.015 0.000 0.942 53 N CB 1.579 40.063 38.487 -0.005 0.000 1.140 53 N HN 0.697 nan 8.380 nan 0.000 0.501 54 T N -0.165 114.381 114.554 -0.013 0.000 3.051 54 T HA 0.039 4.388 4.350 -0.000 0.000 0.255 54 T C 0.956 175.656 174.700 0.000 0.000 1.085 54 T CA 0.002 62.098 62.100 -0.007 0.000 1.109 54 T CB -0.075 68.787 68.868 -0.009 0.000 0.921 54 T HN 0.458 nan 8.240 nan 0.000 0.488 55 N N 1.256 119.955 118.700 -0.000 0.000 2.693 55 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 55 N C 0.912 176.424 175.510 0.004 0.000 1.119 55 N CA 1.495 54.547 53.050 0.003 0.000 0.717 55 N CB -1.639 36.852 38.487 0.005 0.000 1.071 55 N HN 1.211 nan 8.380 nan 0.000 0.555 56 G N -2.868 105.934 108.800 0.003 0.000 2.143 56 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 56 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 56 G C -0.157 174.758 174.900 0.026 0.000 0.991 56 G CA 0.358 45.464 45.100 0.009 0.000 0.689 56 G HN 0.809 nan 8.290 nan 0.000 0.522 57 V N 1.345 121.272 119.914 0.022 0.000 2.656 57 V HA 0.826 4.946 4.120 -0.000 0.000 0.307 57 V C 0.469 176.576 176.094 0.023 0.000 1.051 57 V CA -0.424 61.893 62.300 0.028 0.000 0.893 57 V CB 1.930 33.769 31.823 0.025 0.000 0.999 57 V HN 0.788 nan 8.190 nan 0.000 0.426 58 I N 0.803 121.390 120.570 0.029 0.000 3.042 58 I HA 0.891 5.061 4.170 -0.000 0.000 0.310 58 I C 0.177 176.308 176.117 0.022 0.000 1.117 58 I CA -0.565 60.748 61.300 0.022 0.000 1.003 58 I CB 2.586 40.602 38.000 0.026 0.000 1.228 58 I HN 0.669 nan 8.210 nan 0.000 0.443 59 T N -0.744 113.819 114.554 0.016 0.000 2.881 59 T HA 0.297 4.647 4.350 -0.000 0.000 0.278 59 T C 0.808 175.520 174.700 0.019 0.000 0.982 59 T CA -0.472 61.637 62.100 0.014 0.000 0.989 59 T CB 1.578 70.451 68.868 0.008 0.000 1.058 59 T HN 0.898 nan 8.240 nan 0.000 0.529 60 K N -0.038 120.372 120.400 0.016 0.000 2.097 60 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 60 K C 1.385 178.000 176.600 0.024 0.000 1.049 60 K CA 1.743 58.041 56.287 0.019 0.000 0.933 60 K CB -0.369 32.138 32.500 0.012 0.000 0.717 60 K HN 0.603 nan 8.250 nan 0.000 0.442 61 D N 0.833 121.243 120.400 0.016 0.000 2.117 61 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 61 D C 1.699 178.010 176.300 0.019 0.000 0.987 61 D CA 1.154 55.163 54.000 0.015 0.000 0.829 61 D CB 0.018 40.821 40.800 0.004 0.000 0.961 61 D HN 0.324 nan 8.370 nan 0.000 0.460 62 E N 0.079 120.288 120.200 0.015 0.000 2.077 62 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 62 E C 2.036 178.649 176.600 0.022 0.000 0.989 62 E CA 0.985 57.390 56.400 0.009 0.000 0.800 62 E CB -0.016 29.685 29.700 0.002 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.082 123.925 122.820 0.039 0.000 1.877 63 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 63 A C 1.922 179.577 177.584 0.119 0.000 1.186 63 A CA 1.639 53.714 52.037 0.065 0.000 0.620 63 A CB -0.473 18.561 19.000 0.057 0.000 0.822 63 A HN 0.156 nan 8.150 nan 0.000 0.443 64 E N -0.569 119.700 120.200 0.116 0.000 2.204 64 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 64 E C 2.019 178.719 176.600 0.167 0.000 0.990 64 E CA 1.419 57.926 56.400 0.178 0.000 0.821 64 E CB -0.078 29.683 29.700 0.101 0.000 0.750 64 E HN 0.706 nan 8.360 nan 0.000 0.477 65 K N 0.831 121.286 120.400 0.090 0.000 2.025 65 K HA -0.126 4.193 4.320 -0.000 0.000 0.207 65 K C 1.942 178.582 176.600 0.066 0.000 1.049 65 K CA 0.970 57.289 56.287 0.054 0.000 0.933 65 K CB -0.028 32.480 32.500 0.014 0.000 0.714 65 K HN 0.074 nan 8.250 nan 0.000 0.438 66 L N 0.308 121.559 121.223 0.047 0.000 2.093 66 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 66 L C 2.456 179.445 176.870 0.199 0.000 1.085 66 L CA 0.683 55.511 54.840 -0.020 0.000 0.755 66 L CB -0.524 41.395 42.059 -0.234 0.000 0.904 66 L HN 0.206 nan 8.230 nan 0.000 0.435 67 F N 1.414 121.436 119.950 0.119 0.000 2.075 67 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 67 F C 2.523 178.503 175.800 0.300 0.000 1.113 67 F CA 1.596 59.745 58.000 0.250 0.000 1.218 67 F CB -0.730 38.404 39.000 0.224 0.000 0.984 67 F HN 0.135 nan 8.300 nan 0.000 0.472 68 N N 0.373 119.183 118.700 0.184 0.000 2.149 68 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 68 N C 1.870 177.447 175.510 0.110 0.000 1.019 68 N CA 1.502 54.619 53.050 0.113 0.000 0.857 68 N CB -0.196 38.314 38.487 0.039 0.000 0.997 68 N HN 0.524 nan 8.380 nan 0.000 0.426 69 Q N 0.012 119.877 119.800 0.107 0.000 2.049 69 Q HA -0.089 4.251 4.340 -0.000 0.000 0.198 69 Q C 1.291 177.351 176.000 0.100 0.000 0.971 69 Q CA 1.260 57.111 55.803 0.081 0.000 0.833 69 Q CB 0.051 28.821 28.738 0.053 0.000 0.896 69 Q HN 0.306 nan 8.270 nan 0.000 0.434 70 D N -0.328 120.174 120.400 0.170 0.000 2.144 70 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 70 D C 1.850 178.267 176.300 0.196 0.000 0.984 70 D CA 0.847 54.956 54.000 0.182 0.000 0.834 70 D CB -0.057 40.926 40.800 0.305 0.000 0.955 70 D HN 0.055 nan 8.370 nan 0.000 0.465 71 V N 0.776 120.799 119.914 0.182 0.000 2.358 71 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 71 V C 2.091 178.184 176.094 -0.002 0.000 1.047 71 V CA 1.917 64.231 62.300 0.024 0.000 1.035 71 V CB -0.450 31.142 31.823 -0.386 0.000 0.658 71 V HN 0.141 nan 8.190 nan 0.000 0.452 72 D N 0.230 120.646 120.400 0.025 0.000 2.144 72 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 72 D C 2.089 178.391 176.300 0.004 0.000 0.984 72 D CA 1.384 55.395 54.000 0.019 0.000 0.834 72 D CB -0.114 40.710 40.800 0.039 0.000 0.955 72 D HN 0.371 nan 8.370 nan 0.000 0.465 73 A N 0.501 123.329 122.820 0.014 0.000 1.933 73 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 73 A C 2.385 179.956 177.584 -0.023 0.000 1.175 73 A CA 1.964 53.997 52.037 -0.006 0.000 0.628 73 A CB -1.112 17.885 19.000 -0.006 0.000 0.814 73 A HN 0.353 nan 8.150 nan 0.000 0.444 74 A N -0.330 122.487 122.820 -0.005 0.000 1.865 74 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 74 A C 2.230 179.774 177.584 -0.066 0.000 1.191 74 A CA 2.065 54.097 52.037 -0.008 0.000 0.623 74 A CB -1.148 17.903 19.000 0.084 0.000 0.826 74 A HN 0.492 nan 8.150 nan 0.000 0.444 75 V N -0.066 119.796 119.914 -0.086 0.000 2.343 75 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 75 V C 2.593 178.584 176.094 -0.172 0.000 1.051 75 V CA 2.227 64.419 62.300 -0.180 0.000 1.036 75 V CB -0.937 30.813 31.823 -0.122 0.000 0.654 75 V HN 0.498 nan 8.190 nan 0.000 0.451 76 R N 0.238 120.683 120.500 -0.092 0.000 2.091 76 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 76 R C 2.494 178.746 176.300 -0.080 0.000 1.136 76 R CA 1.616 57.674 56.100 -0.071 0.000 0.959 76 R CB -0.851 29.426 30.300 -0.038 0.000 0.856 76 R HN 0.614 nan 8.270 nan 0.000 0.437 77 G N 0.746 109.499 108.800 -0.078 0.000 2.422 77 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.218 77 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.218 77 G C 1.420 176.266 174.900 -0.091 0.000 1.146 77 G CA 0.542 45.600 45.100 -0.069 0.000 0.769 77 G HN 0.179 nan 8.290 nan 0.000 0.547 78 I N 0.341 120.820 120.570 -0.151 0.000 2.163 78 I HA -0.086 4.083 4.170 -0.000 0.000 0.240 78 I C 2.644 178.653 176.117 -0.180 0.000 1.081 78 I CA 0.686 61.863 61.300 -0.204 0.000 1.353 78 I CB -0.166 37.580 38.000 -0.423 0.000 1.054 78 I HN 0.096 nan 8.210 nan 0.000 0.407 79 L N 0.651 121.753 121.223 -0.202 0.000 2.187 79 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 79 L C 2.541 179.378 176.870 -0.055 0.000 1.100 79 L CA 1.300 56.071 54.840 -0.115 0.000 0.765 79 L CB -0.680 41.325 42.059 -0.090 0.000 0.904 79 L HN 0.391 nan 8.230 nan 0.000 0.437 80 R N -0.457 120.011 120.500 -0.054 0.000 2.300 80 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 80 R C 0.711 176.997 176.300 -0.024 0.000 0.920 80 R CA 0.039 56.121 56.100 -0.031 0.000 1.046 80 R CB -0.116 30.167 30.300 -0.028 0.000 0.984 80 R HN 0.152 nan 8.270 nan 0.000 0.493 81 N N 1.000 119.682 118.700 -0.030 0.000 2.426 81 N HA 0.145 4.884 4.740 -0.000 0.000 0.257 81 N C 0.276 175.782 175.510 -0.006 0.000 1.002 81 N CA 0.145 53.184 53.050 -0.018 0.000 0.942 81 N CB 1.883 40.358 38.487 -0.021 0.000 1.112 81 N HN 0.254 nan 8.380 nan 0.000 0.499 82 A N 4.427 127.248 122.820 0.001 0.000 2.070 82 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 82 A C 1.842 179.434 177.584 0.013 0.000 1.159 82 A CA 1.319 53.361 52.037 0.008 0.000 0.656 82 A CB -0.006 18.998 19.000 0.007 0.000 0.800 82 A HN 0.762 nan 8.150 nan 0.000 0.453 83 K N -0.655 119.752 120.400 0.012 0.000 2.128 83 K HA 0.204 4.523 4.320 -0.000 0.000 0.202 83 K C 1.714 178.329 176.600 0.024 0.000 1.050 83 K CA 0.795 57.093 56.287 0.018 0.000 0.966 83 K CB -0.188 32.324 32.500 0.020 0.000 0.759 83 K HN 0.406 nan 8.250 nan 0.000 0.454 84 L N 1.223 122.457 121.223 0.019 0.000 2.095 84 L HA -0.073 4.266 4.340 -0.000 0.000 0.204 84 L C 2.572 179.474 176.870 0.053 0.000 1.080 84 L CA 0.961 55.816 54.840 0.024 0.000 0.759 84 L CB -0.357 41.697 42.059 -0.009 0.000 0.914 84 L HN 0.136 nan 8.230 nan 0.000 0.439 85 K N 0.382 120.804 120.400 0.036 0.000 2.015 85 K HA -0.212 4.108 4.320 -0.000 0.000 0.216 85 K C -0.431 176.243 176.600 0.123 0.000 1.052 85 K CA 2.171 58.501 56.287 0.071 0.000 0.937 85 K CB -1.014 31.510 32.500 0.040 0.000 0.719 85 K HN 0.194 nan 8.250 nan 0.000 0.446 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.438 178.785 177.300 0.078 0.000 1.148 86 P CA 1.110 64.251 63.100 0.068 0.000 0.822 86 P CB -0.044 31.680 31.700 0.041 0.000 0.784 87 V N -1.636 118.332 119.914 0.090 0.000 2.379 87 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 87 V C 2.478 178.654 176.094 0.137 0.000 1.044 87 V CA 1.351 63.705 62.300 0.089 0.000 1.036 87 V CB -1.619 30.242 31.823 0.063 0.000 0.664 87 V HN -0.038 nan 8.190 nan 0.000 0.453 88 Y N 1.938 122.257 120.300 0.032 0.000 2.097 88 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 88 Y C 2.412 178.335 175.900 0.039 0.000 1.152 88 Y CA 2.072 60.195 58.100 0.039 0.000 1.136 88 Y CB -0.475 38.002 38.460 0.028 0.000 0.975 88 Y HN 0.297 nan 8.280 nan 0.000 0.498 89 D N -0.878 119.592 120.400 0.117 0.000 2.182 89 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 89 D C 2.392 178.683 176.300 -0.014 0.000 0.986 89 D CA 1.698 55.717 54.000 0.032 0.000 0.847 89 D CB -0.466 40.380 40.800 0.076 0.000 0.942 89 D HN 0.512 nan 8.370 nan 0.000 0.467 90 S N -0.413 115.296 115.700 0.016 0.000 2.425 90 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 90 S C 1.211 175.832 174.600 0.035 0.000 1.024 90 S CA -0.131 58.085 58.200 0.028 0.000 0.951 90 S CB -0.262 62.965 63.200 0.046 0.000 0.796 90 S HN 0.105 nan 8.310 nan 0.000 0.498 91 L N 2.681 123.911 121.223 0.012 0.000 2.472 91 L HA 0.307 4.647 4.340 -0.000 0.000 0.260 91 L C 0.486 177.313 176.870 -0.071 0.000 1.209 91 L CA -0.534 54.313 54.840 0.011 0.000 0.817 91 L CB 0.063 42.122 42.059 0.001 0.000 1.106 91 L HN 0.415 nan 8.230 nan 0.000 0.479 92 D N 0.087 120.440 120.400 -0.079 0.000 2.451 92 D HA 0.333 4.973 4.640 -0.000 0.000 0.259 92 D C 0.865 177.083 176.300 -0.137 0.000 1.201 92 D CA -0.114 53.825 54.000 -0.103 0.000 1.028 92 D CB 0.769 41.504 40.800 -0.108 0.000 1.095 92 D HN 0.512 nan 8.370 nan 0.000 0.539 93 A N -0.204 122.552 122.820 -0.106 0.000 1.908 93 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 93 A C 2.122 179.659 177.584 -0.079 0.000 1.181 93 A CA 1.638 53.633 52.037 -0.071 0.000 0.627 93 A CB -1.082 17.912 19.000 -0.010 0.000 0.818 93 A HN 0.401 nan 8.150 nan 0.000 0.445 94 V N -0.317 119.483 119.914 -0.190 0.000 2.346 94 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 94 V C 2.555 178.398 176.094 -0.419 0.000 1.037 94 V CA 2.005 64.035 62.300 -0.450 0.000 1.029 94 V CB -0.795 30.572 31.823 -0.760 0.000 0.663 94 V HN 0.515 nan 8.190 nan 0.000 0.454 95 R N -0.156 120.157 120.500 -0.313 0.000 2.120 95 R HA -0.121 4.218 4.340 -0.000 0.000 0.234 95 R C 2.488 178.759 176.300 -0.048 0.000 1.123 95 R CA 1.251 57.239 56.100 -0.187 0.000 0.975 95 R CB -0.334 29.892 30.300 -0.123 0.000 0.866 95 R HN 0.448 nan 8.270 nan 0.000 0.446 96 R N 0.334 120.786 120.500 -0.081 0.000 2.096 96 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 96 R C 2.325 178.667 176.300 0.069 0.000 1.127 96 R CA 1.383 57.469 56.100 -0.023 0.000 0.968 96 R CB -0.320 29.845 30.300 -0.225 0.000 0.861 96 R HN 0.215 nan 8.270 nan 0.000 0.440 97 A N 0.999 123.816 122.820 -0.006 0.000 1.940 97 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 97 A C 2.330 179.873 177.584 -0.067 0.000 1.176 97 A CA 1.737 53.783 52.037 0.014 0.000 0.631 97 A CB -0.654 18.441 19.000 0.159 0.000 0.814 97 A HN 0.417 nan 8.150 nan 0.000 0.446 98 A N -0.669 122.014 122.820 -0.228 0.000 1.933 98 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 98 A C 2.129 179.586 177.584 -0.212 0.000 1.175 98 A CA 1.721 53.476 52.037 -0.469 0.000 0.628 98 A CB -0.534 17.656 19.000 -1.350 0.000 0.814 98 A HN 0.636 nan 8.150 nan 0.000 0.444 99 L N -0.064 121.210 121.223 0.084 0.000 2.027 99 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 99 L C 2.203 179.142 176.870 0.114 0.000 1.074 99 L CA 1.737 56.725 54.840 0.246 0.000 0.745 99 L CB -0.481 41.782 42.059 0.341 0.000 0.898 99 L HN 0.409 nan 8.230 nan 0.000 0.433 100 I N 0.023 120.660 120.570 0.112 0.000 2.264 100 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 100 I C 2.412 178.575 176.117 0.077 0.000 1.111 100 I CA 1.388 62.731 61.300 0.070 0.000 1.382 100 I CB -0.760 37.267 38.000 0.045 0.000 1.060 100 I HN 0.451 nan 8.210 nan 0.000 0.418 101 N N 1.281 120.004 118.700 0.037 0.000 2.043 101 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 101 N C 1.957 177.542 175.510 0.124 0.000 1.037 101 N CA 1.830 54.915 53.050 0.059 0.000 0.851 101 N CB -0.110 38.396 38.487 0.032 0.000 1.027 101 N HN 0.302 nan 8.380 nan 0.000 0.422 102 M N 0.063 119.683 119.600 0.034 0.000 2.086 102 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 102 M C 2.250 178.529 176.300 -0.034 0.000 1.067 102 M CA 1.153 56.395 55.300 -0.095 0.000 1.116 102 M CB -0.209 32.219 32.600 -0.286 0.000 1.348 102 M HN -0.033 nan 8.290 nan 0.000 0.407 103 V N -0.151 119.773 119.914 0.016 0.000 2.343 103 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 103 V C 2.104 178.255 176.094 0.095 0.000 1.051 103 V CA 1.859 64.176 62.300 0.029 0.000 1.036 103 V CB -0.777 31.049 31.823 0.005 0.000 0.654 103 V HN 0.345 nan 8.190 nan 0.000 0.451 104 F N 0.637 120.593 119.950 0.011 0.000 2.095 104 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 104 F C 2.657 178.501 175.800 0.074 0.000 1.104 104 F CA 2.514 60.546 58.000 0.053 0.000 1.232 104 F CB -0.277 38.773 39.000 0.083 0.000 0.987 104 F HN 0.125 nan 8.300 nan 0.000 0.475 105 Q N -0.051 119.967 119.800 0.364 0.000 2.016 105 Q HA -0.195 4.144 4.340 -0.000 0.000 0.200 105 Q C 1.849 177.948 176.000 0.165 0.000 0.978 105 Q CA 2.194 58.170 55.803 0.289 0.000 0.833 105 Q CB -0.089 28.841 28.738 0.320 0.000 0.895 105 Q HN 0.597 nan 8.270 nan 0.000 0.427 106 M N -2.181 117.475 119.600 0.094 0.000 2.313 106 M HA 0.413 4.893 4.480 -0.000 0.000 0.273 106 M C 0.495 176.822 176.300 0.046 0.000 1.049 106 M CA 0.430 55.777 55.300 0.079 0.000 1.004 106 M CB 1.418 34.068 32.600 0.083 0.000 1.461 106 M HN 0.128 nan 8.290 nan 0.000 0.514 107 G N 2.649 111.460 108.800 0.017 0.000 2.712 107 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 107 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 107 G C 0.109 175.011 174.900 0.003 0.000 1.321 107 G CA 0.060 45.159 45.100 -0.002 0.000 0.813 107 G HN 0.651 nan 8.290 nan 0.000 0.599 108 E N -0.315 119.881 120.200 -0.008 0.000 2.085 108 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 108 E C 2.172 178.780 176.600 0.014 0.000 0.994 108 E CA 2.138 58.534 56.400 -0.006 0.000 0.801 108 E CB -0.345 29.344 29.700 -0.018 0.000 0.743 108 E HN 0.553 nan 8.360 nan 0.000 0.453 109 T N 0.126 114.690 114.554 0.017 0.000 2.746 109 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 109 T C 1.684 176.416 174.700 0.054 0.000 1.039 109 T CA 1.332 63.448 62.100 0.027 0.000 1.142 109 T CB -0.540 68.339 68.868 0.017 0.000 0.866 109 T HN 0.485 nan 8.240 nan 0.000 0.444 110 G N 0.807 109.648 108.800 0.069 0.000 2.418 110 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 110 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 110 G C 1.672 176.712 174.900 0.233 0.000 1.158 110 G CA 0.930 46.102 45.100 0.120 0.000 0.771 110 G HN 0.449 nan 8.290 nan 0.000 0.545 111 V N 1.516 121.524 119.914 0.156 0.000 2.323 111 V HA -0.039 4.081 4.120 -0.000 0.000 0.244 111 V C 3.251 179.473 176.094 0.214 0.000 1.041 111 V CA 1.732 64.119 62.300 0.146 0.000 1.025 111 V CB -0.872 30.912 31.823 -0.064 0.000 0.656 111 V HN 0.430 nan 8.190 nan 0.000 0.451 112 A N 0.691 123.580 122.820 0.115 0.000 2.178 112 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 112 A C 2.229 179.876 177.584 0.104 0.000 1.157 112 A CA 1.492 53.583 52.037 0.089 0.000 0.689 112 A CB -0.897 18.130 19.000 0.045 0.000 0.787 112 A HN 0.558 nan 8.150 nan 0.000 0.465 113 G N -1.578 107.301 108.800 0.132 0.000 2.572 113 G HA2 0.055 4.014 3.960 -0.000 0.000 0.216 113 G HA3 0.055 4.014 3.960 -0.000 0.000 0.216 113 G C 0.495 175.386 174.900 -0.015 0.000 1.133 113 G CA 0.044 45.162 45.100 0.030 0.000 0.791 113 G HN 0.424 nan 8.290 nan 0.000 0.538 114 F N 2.460 122.399 119.950 -0.019 0.000 2.783 114 F HA 0.202 4.729 4.527 -0.000 0.000 0.338 114 F C 2.056 177.844 175.800 -0.020 0.000 1.178 114 F CA -0.163 57.828 58.000 -0.016 0.000 1.343 114 F CB -0.555 38.421 39.000 -0.039 0.000 1.496 114 F HN -0.073 nan 8.300 nan 0.000 0.583 115 T N -0.244 114.367 114.554 0.095 0.000 2.592 115 T HA -0.292 4.058 4.350 -0.000 0.000 0.267 115 T C 2.007 176.735 174.700 0.047 0.000 1.060 115 T CA 2.043 64.175 62.100 0.053 0.000 1.167 115 T CB -0.124 68.755 68.868 0.018 0.000 0.863 115 T HN 0.383 nan 8.240 nan 0.000 0.431 116 N N 0.894 119.621 118.700 0.044 0.000 2.142 116 N HA -0.016 4.724 4.740 -0.000 0.000 0.186 116 N C 2.207 177.740 175.510 0.038 0.000 1.023 116 N CA 1.027 54.096 53.050 0.031 0.000 0.852 116 N CB -0.583 37.917 38.487 0.021 0.000 0.998 116 N HN 0.277 nan 8.380 nan 0.000 0.424 117 S N 1.242 116.993 115.700 0.084 0.000 2.368 117 S HA 0.088 4.558 4.470 -0.000 0.000 0.224 117 S C 2.149 176.738 174.600 -0.018 0.000 1.029 117 S CA 0.414 58.649 58.200 0.059 0.000 0.988 117 S CB -0.185 63.104 63.200 0.148 0.000 0.838 117 S HN 0.212 nan 8.310 nan 0.000 0.462 118 L N 1.377 122.604 121.223 0.007 0.000 2.046 118 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 118 L C 2.820 179.670 176.870 -0.033 0.000 1.077 118 L CA 1.364 56.184 54.840 -0.032 0.000 0.747 118 L CB -0.469 41.597 42.059 0.011 0.000 0.896 118 L HN 0.297 nan 8.230 nan 0.000 0.432 119 R N 0.433 120.922 120.500 -0.018 0.000 2.096 119 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 119 R C 2.167 178.431 176.300 -0.061 0.000 1.127 119 R CA 1.612 57.694 56.100 -0.030 0.000 0.968 119 R CB -0.224 30.064 30.300 -0.019 0.000 0.861 119 R HN 0.323 nan 8.270 nan 0.000 0.440 120 M N 0.624 120.184 119.600 -0.067 0.000 2.175 120 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 120 M C 2.309 178.513 176.300 -0.160 0.000 1.063 120 M CA 1.405 56.640 55.300 -0.109 0.000 1.119 120 M CB -0.156 32.397 32.600 -0.078 0.000 1.377 120 M HN 0.153 nan 8.290 nan 0.000 0.415 121 L N -0.281 120.881 121.223 -0.102 0.000 2.012 121 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 121 L C 2.656 179.501 176.870 -0.041 0.000 1.073 121 L CA 1.552 56.379 54.840 -0.022 0.000 0.748 121 L CB -0.719 41.283 42.059 -0.094 0.000 0.891 121 L HN 0.413 nan 8.230 nan 0.000 0.431 122 Q N 0.016 119.785 119.800 -0.052 0.000 2.096 122 Q HA -0.264 4.075 4.340 -0.000 0.000 0.204 122 Q C 1.759 177.700 176.000 -0.099 0.000 0.982 122 Q CA 1.637 57.417 55.803 -0.038 0.000 0.850 122 Q CB 0.076 28.799 28.738 -0.025 0.000 0.901 122 Q HN 0.550 nan 8.270 nan 0.000 0.422 123 Q N -0.161 119.538 119.800 -0.168 0.000 2.322 123 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 123 Q C -0.595 175.167 176.000 -0.397 0.000 0.923 123 Q CA 0.014 55.690 55.803 -0.212 0.000 0.949 123 Q CB 0.497 29.131 28.738 -0.173 0.000 1.039 123 Q HN 0.180 nan 8.270 nan 0.000 0.496 124 K N -0.038 119.978 120.400 -0.640 0.000 3.069 124 K HA -0.218 4.102 4.320 -0.000 0.000 0.267 124 K C -0.526 175.150 176.600 -1.540 0.000 1.082 124 K CA 0.685 56.104 56.287 -1.447 0.000 0.782 124 K CB -1.447 30.607 32.500 -0.742 0.000 1.230 124 K HN 0.272 nan 8.250 nan 0.000 0.488 125 R N 0.467 120.412 120.500 -0.925 0.000 3.657 125 R HA 0.106 4.446 4.340 -0.000 0.000 0.220 125 R C 0.918 177.010 176.300 -0.346 0.000 1.548 125 R CA -0.247 55.528 56.100 -0.541 0.000 1.465 125 R CB -0.366 29.773 30.300 -0.269 0.000 1.330 125 R HN 0.288 nan 8.270 nan 0.000 0.707 126 W N 0.700 121.992 121.300 -0.014 0.000 2.302 126 W HA -0.256 4.404 4.660 -0.000 0.000 0.320 126 W C 1.231 177.756 176.519 0.011 0.000 1.241 126 W CA 0.670 58.016 57.345 0.001 0.000 1.264 126 W CB -0.099 29.372 29.460 0.018 0.000 1.154 126 W HN 0.383 nan 8.180 nan 0.000 0.483 127 D N 0.202 120.715 120.400 0.188 0.000 2.224 127 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 127 D C 1.655 177.997 176.300 0.069 0.000 0.965 127 D CA 1.270 55.341 54.000 0.119 0.000 0.852 127 D CB -0.279 40.569 40.800 0.081 0.000 0.947 127 D HN 0.475 nan 8.370 nan 0.000 0.494 128 E N 1.399 121.619 120.200 0.033 0.000 2.072 128 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 128 E C 2.236 178.854 176.600 0.030 0.000 0.982 128 E CA 0.692 57.098 56.400 0.010 0.000 0.803 128 E CB -0.021 29.662 29.700 -0.029 0.000 0.755 128 E HN 0.131 nan 8.360 nan 0.000 0.453 129 A N 1.810 124.656 122.820 0.045 0.000 1.902 129 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 129 A C 2.437 180.081 177.584 0.100 0.000 1.181 129 A CA 1.617 53.688 52.037 0.057 0.000 0.623 129 A CB -0.694 18.323 19.000 0.028 0.000 0.818 129 A HN 0.279 nan 8.150 nan 0.000 0.443 130 A N -0.451 122.447 122.820 0.130 0.000 1.883 130 A HA -0.073 4.246 4.320 -0.000 0.000 0.217 130 A C 2.250 179.874 177.584 0.066 0.000 1.186 130 A CA 1.960 54.077 52.037 0.134 0.000 0.624 130 A CB -1.103 17.978 19.000 0.135 0.000 0.822 130 A HN 0.414 nan 8.150 nan 0.000 0.444 131 V N 0.812 120.750 119.914 0.040 0.000 2.287 131 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 131 V C 2.441 178.535 176.094 -0.001 0.000 1.053 131 V CA 2.308 64.608 62.300 -0.000 0.000 1.027 131 V CB -0.956 30.871 31.823 0.007 0.000 0.646 131 V HN 0.681 nan 8.190 nan 0.000 0.447 132 N N -0.182 118.541 118.700 0.038 0.000 2.058 132 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 132 N C 1.904 177.489 175.510 0.125 0.000 1.037 132 N CA 1.580 54.669 53.050 0.065 0.000 0.848 132 N CB -0.132 38.398 38.487 0.071 0.000 1.021 132 N HN 0.357 nan 8.380 nan 0.000 0.422 133 L N 0.981 122.313 121.223 0.182 0.000 2.127 133 L HA -0.158 4.181 4.340 -0.000 0.000 0.211 133 L C 2.452 179.482 176.870 0.267 0.000 1.089 133 L CA 0.995 56.043 54.840 0.348 0.000 0.757 133 L CB -0.351 41.962 42.059 0.423 0.000 0.899 133 L HN 0.205 nan 8.230 nan 0.000 0.434 134 A N 0.363 123.174 122.820 -0.015 0.000 2.070 134 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 134 A C 1.754 179.139 177.584 -0.333 0.000 1.159 134 A CA 1.331 53.098 52.037 -0.450 0.000 0.656 134 A CB -0.302 18.383 19.000 -0.524 0.000 0.800 134 A HN 0.477 nan 8.150 nan 0.000 0.453 135 K N 0.744 121.114 120.400 -0.051 0.000 2.576 135 K HA 0.202 4.522 4.320 -0.000 0.000 0.209 135 K C 0.085 176.752 176.600 0.112 0.000 1.049 135 K CA 0.305 56.604 56.287 0.019 0.000 1.140 135 K CB 0.395 32.900 32.500 0.009 0.000 0.871 135 K HN 0.392 nan 8.250 nan 0.000 0.479 136 S N 0.082 115.914 115.700 0.220 0.000 2.687 136 S HA 0.263 4.732 4.470 -0.000 0.000 0.283 136 S C 1.039 175.802 174.600 0.272 0.000 1.170 136 S CA -1.005 57.342 58.200 0.246 0.000 1.008 136 S CB 2.123 65.585 63.200 0.436 0.000 1.026 136 S HN 0.352 nan 8.310 nan 0.000 0.541 137 R N -0.166 120.451 120.500 0.195 0.000 2.159 137 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 137 R C 1.867 178.329 176.300 0.271 0.000 1.131 137 R CA 1.692 57.903 56.100 0.185 0.000 0.982 137 R CB -0.504 29.868 30.300 0.120 0.000 0.868 137 R HN 0.860 nan 8.270 nan 0.000 0.453 138 W N 0.153 121.577 121.300 0.208 0.000 2.358 138 W HA -0.247 4.413 4.660 -0.000 0.000 0.303 138 W C 1.629 178.269 176.519 0.202 0.000 1.208 138 W CA 1.532 59.024 57.345 0.245 0.000 1.274 138 W CB -0.630 29.079 29.460 0.416 0.000 1.138 138 W HN 0.178 nan 8.180 nan 0.000 0.515 139 Y N 1.589 121.881 120.300 -0.014 0.000 2.200 139 Y HA -0.161 4.388 4.550 -0.001 0.000 0.290 139 Y C 2.016 177.835 175.900 -0.135 0.000 1.137 139 Y CA 2.631 60.593 58.100 -0.230 0.000 1.163 139 Y CB -0.780 37.642 38.460 -0.063 0.000 0.988 139 Y HN 0.004 nan 8.280 nan 0.000 0.518 140 N N -0.782 117.955 118.700 0.061 0.000 2.270 140 N HA -0.143 4.597 4.740 -0.000 0.000 0.181 140 N C 1.577 177.039 175.510 -0.080 0.000 1.016 140 N CA 1.122 54.172 53.050 0.000 0.000 0.870 140 N CB -0.016 38.522 38.487 0.084 0.000 0.979 140 N HN 0.352 nan 8.380 nan 0.000 0.431 141 Q N -0.341 119.426 119.800 -0.056 0.000 2.204 141 Q HA 0.054 4.394 4.340 -0.000 0.000 0.198 141 Q C 0.517 176.450 176.000 -0.111 0.000 0.946 141 Q CA 1.079 56.853 55.803 -0.048 0.000 0.859 141 Q CB 0.179 28.936 28.738 0.031 0.000 0.946 141 Q HN 0.427 nan 8.270 nan 0.000 0.474 142 T N -2.069 112.357 114.554 -0.212 0.000 3.658 142 T HA 0.288 4.638 4.350 -0.000 0.000 0.245 142 T C -2.410 171.999 174.700 -0.485 0.000 1.292 142 T CA -1.520 60.422 62.100 -0.262 0.000 1.598 142 T CB 1.188 69.975 68.868 -0.134 0.000 0.861 142 T HN -0.140 nan 8.240 nan 0.000 0.663 143 P HA -0.093 nan 4.420 nan 0.000 0.216 143 P C 1.328 178.305 177.300 -0.538 0.000 1.150 143 P CA 1.111 63.707 63.100 -0.840 0.000 0.837 143 P CB 0.174 31.445 31.700 -0.716 0.000 0.786 144 N N -0.095 118.407 118.700 -0.330 0.000 2.058 144 N HA -0.162 4.577 4.740 -0.000 0.000 0.191 144 N C 1.962 177.348 175.510 -0.207 0.000 1.037 144 N CA 1.192 54.108 53.050 -0.224 0.000 0.848 144 N CB -0.883 37.511 38.487 -0.156 0.000 1.021 144 N HN 0.177 nan 8.380 nan 0.000 0.422 145 R N 0.748 121.136 120.500 -0.186 0.000 2.075 145 R HA 0.033 4.372 4.340 -0.000 0.000 0.232 145 R C 2.000 178.220 176.300 -0.133 0.000 1.126 145 R CA 1.315 57.358 56.100 -0.094 0.000 0.963 145 R CB -0.212 30.098 30.300 0.017 0.000 0.858 145 R HN 0.183 nan 8.270 nan 0.000 0.435 146 A N 1.358 123.917 122.820 -0.436 0.000 1.902 146 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 146 A C 1.955 179.421 177.584 -0.198 0.000 1.181 146 A CA 1.676 53.273 52.037 -0.733 0.000 0.623 146 A CB -0.341 17.833 19.000 -1.376 0.000 0.818 146 A HN 0.381 nan 8.150 nan 0.000 0.443 147 K N -0.437 119.887 120.400 -0.125 0.000 2.063 147 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 147 K C 2.254 178.849 176.600 -0.009 0.000 1.048 147 K CA 1.622 57.928 56.287 0.032 0.000 0.928 147 K CB -0.227 32.280 32.500 0.012 0.000 0.713 147 K HN 0.423 nan 8.250 nan 0.000 0.442 148 R N 0.494 120.936 120.500 -0.096 0.000 2.092 148 R HA -0.076 4.263 4.340 -0.000 0.000 0.231 148 R C 2.324 178.642 176.300 0.031 0.000 1.119 148 R CA 1.202 57.193 56.100 -0.181 0.000 0.970 148 R CB -0.446 29.536 30.300 -0.530 0.000 0.864 148 R HN 0.026 nan 8.270 nan 0.000 0.440 149 V N 1.401 121.395 119.914 0.133 0.000 2.427 149 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 149 V C 2.226 178.366 176.094 0.076 0.000 1.051 149 V CA 1.536 63.922 62.300 0.143 0.000 1.048 149 V CB -0.344 31.686 31.823 0.345 0.000 0.666 149 V HN 0.244 nan 8.190 nan 0.000 0.456 150 I N 0.095 120.798 120.570 0.221 0.000 2.315 150 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 150 I C 2.488 178.706 176.117 0.169 0.000 1.117 150 I CA 1.634 63.107 61.300 0.289 0.000 1.404 150 I CB -0.613 37.551 38.000 0.273 0.000 1.071 150 I HN 0.298 nan 8.210 nan 0.000 0.419 151 T N 0.002 114.605 114.554 0.083 0.000 2.788 151 T HA -0.148 4.201 4.350 -0.000 0.000 0.268 151 T C 1.912 176.605 174.700 -0.012 0.000 1.044 151 T CA 1.945 64.067 62.100 0.037 0.000 1.139 151 T CB -0.412 68.460 68.868 0.007 0.000 0.867 151 T HN 0.377 nan 8.240 nan 0.000 0.454 152 T N 1.956 116.478 114.554 -0.053 0.000 2.684 152 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 152 T C 1.573 176.128 174.700 -0.241 0.000 1.036 152 T CA 1.118 63.099 62.100 -0.198 0.000 1.148 152 T CB -0.537 68.190 68.868 -0.234 0.000 0.863 152 T HN 0.257 nan 8.240 nan 0.000 0.436 153 F N 1.202 121.082 119.950 -0.117 0.000 2.234 153 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 153 F C 2.553 178.220 175.800 -0.221 0.000 1.087 153 F CA 0.382 58.276 58.000 -0.176 0.000 1.340 153 F CB -0.501 38.497 39.000 -0.004 0.000 1.031 153 F HN 0.003 nan 8.300 nan 0.000 0.500 154 R N -0.085 120.484 120.500 0.116 0.000 2.062 154 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 154 R C 2.306 178.563 176.300 -0.072 0.000 1.128 154 R CA 1.995 58.150 56.100 0.091 0.000 0.960 154 R CB -0.375 29.997 30.300 0.119 0.000 0.855 154 R HN 0.378 nan 8.270 nan 0.000 0.432 155 T N -3.933 110.549 114.554 -0.119 0.000 3.031 155 T HA 0.161 4.511 4.350 -0.000 0.000 0.254 155 T C 1.291 175.831 174.700 -0.266 0.000 1.060 155 T CA 0.689 62.697 62.100 -0.154 0.000 1.135 155 T CB 0.410 69.225 68.868 -0.088 0.000 0.896 155 T HN 0.414 nan 8.240 nan 0.000 0.472 156 G N 1.618 110.204 108.800 -0.356 0.000 2.160 156 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.251 156 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.251 156 G C 0.218 174.878 174.900 -0.400 0.000 1.008 156 G CA 0.834 45.682 45.100 -0.419 0.000 0.724 156 G HN 1.322 nan 8.290 nan 0.000 0.514 157 T N -4.426 109.906 114.554 -0.371 0.000 2.907 157 T HA 0.593 4.943 4.350 -0.000 0.000 0.290 157 T C 0.433 174.916 174.700 -0.361 0.000 1.066 157 T CA -0.482 61.425 62.100 -0.321 0.000 1.012 157 T CB 1.391 70.188 68.868 -0.117 0.000 1.184 157 T HN 0.317 nan 8.240 nan 0.000 0.522 158 W N 0.389 121.695 121.300 0.010 0.000 3.330 158 W HA 0.226 4.886 4.660 -0.001 0.000 0.348 158 W C 1.069 177.647 176.519 0.098 0.000 1.205 158 W CA -0.579 56.802 57.345 0.060 0.000 1.841 158 W CB 0.107 29.581 29.460 0.025 0.000 1.084 158 W HN 0.744 nan 8.180 nan 0.000 0.665 159 D N 1.129 121.644 120.400 0.192 0.000 2.126 159 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 159 D C 2.240 178.605 176.300 0.108 0.000 1.001 159 D CA 2.117 56.191 54.000 0.125 0.000 0.841 159 D CB -0.865 39.967 40.800 0.052 0.000 0.949 159 D HN 0.188 nan 8.370 nan 0.000 0.446 160 A N -0.305 122.563 122.820 0.079 0.000 2.076 160 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 160 A C 1.525 179.016 177.584 -0.155 0.000 1.160 160 A CA 1.042 53.041 52.037 -0.063 0.000 0.653 160 A CB -0.765 18.148 19.000 -0.145 0.000 0.801 160 A HN 0.319 nan 8.150 nan 0.000 0.455 161 Y N -0.110 120.254 120.300 0.107 0.000 2.457 161 Y HA 0.194 4.744 4.550 -0.000 0.000 0.263 161 Y C 0.955 176.887 175.900 0.054 0.000 1.164 161 Y CA 0.056 58.211 58.100 0.090 0.000 1.274 161 Y CB 0.268 38.811 38.460 0.140 0.000 1.097 161 Y HN 0.190 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.495 120.400 0.158 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.346 56.287 0.097 0.000 0.838 162 K CB 0.000 32.562 32.500 0.104 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543