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 2r4y_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGVSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKMNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 V N 2.149 122.056 119.914 -0.012 0.000 2.379 3 V HA -0.009 4.077 4.120 -0.058 0.000 0.245 3 V C 2.026 178.051 176.094 -0.115 0.000 1.044 3 V CA 2.144 64.381 62.300 -0.104 0.000 1.036 3 V CB -0.870 30.852 31.823 -0.169 0.000 0.664 3 V HN 0.614 nan 8.190 nan 0.000 0.453 4 Y N 0.779 121.039 120.300 -0.067 0.000 2.224 4 Y HA -0.212 4.304 4.550 -0.057 0.000 0.289 4 Y C 2.579 178.442 175.900 -0.062 0.000 1.146 4 Y CA 1.815 59.877 58.100 -0.063 0.000 1.182 4 Y CB -0.334 38.096 38.460 -0.049 0.000 0.983 4 Y HN 0.308 nan 8.280 nan 0.000 0.524 5 D N -0.695 119.768 120.400 0.105 0.000 2.144 5 D HA -0.145 4.460 4.640 -0.058 0.000 0.200 5 D C 2.203 178.500 176.300 -0.005 0.000 0.978 5 D CA 1.303 55.327 54.000 0.039 0.000 0.833 5 D CB -0.182 40.631 40.800 0.023 0.000 0.961 5 D HN 0.372 nan 8.370 nan 0.000 0.470 6 A N 1.154 123.954 122.820 -0.033 0.000 1.929 6 A HA 0.039 4.324 4.320 -0.058 0.000 0.216 6 A C 2.287 179.818 177.584 -0.088 0.000 1.176 6 A CA 1.583 53.581 52.037 -0.065 0.000 0.628 6 A CB -0.398 18.548 19.000 -0.090 0.000 0.816 6 A HN 0.215 nan 8.150 nan 0.000 0.444 7 A N -0.203 122.555 122.820 -0.103 0.000 2.121 7 A HA 0.241 4.526 4.320 -0.058 0.000 0.218 7 A C 2.293 179.831 177.584 -0.077 0.000 1.154 7 A CA 1.579 53.541 52.037 -0.124 0.000 0.679 7 A CB -0.700 18.203 19.000 -0.161 0.000 0.795 7 A HN 0.969 nan 8.150 nan 0.000 0.458 8 A N -1.078 121.719 122.820 -0.039 0.000 2.067 8 A HA -0.123 4.163 4.320 -0.058 0.000 0.219 8 A C 1.940 179.499 177.584 -0.042 0.000 1.158 8 A CA 1.272 53.294 52.037 -0.026 0.000 0.661 8 A CB -0.291 18.704 19.000 -0.007 0.000 0.801 8 A HN 0.470 nan 8.150 nan 0.000 0.452 9 Q N -0.432 119.335 119.800 -0.054 0.000 2.488 9 Q HA 0.089 4.394 4.340 -0.058 0.000 0.211 9 Q C 0.158 176.113 176.000 -0.075 0.000 0.967 9 Q CA 0.388 56.157 55.803 -0.057 0.000 0.926 9 Q CB -0.214 28.490 28.738 -0.057 0.000 0.992 9 Q HN 0.632 nan 8.270 nan 0.000 0.506 10 L N 2.925 124.094 121.223 -0.089 0.000 2.384 10 L HA 0.083 4.389 4.340 -0.058 0.000 0.258 10 L C 0.755 177.573 176.870 -0.086 0.000 1.266 10 L CA -0.350 54.425 54.840 -0.109 0.000 1.162 10 L CB -0.467 41.510 42.059 -0.137 0.000 1.375 10 L HN 0.026 nan 8.230 nan 0.000 0.420 11 T N -2.012 112.497 114.554 -0.075 0.000 2.788 11 T HA 0.335 4.650 4.350 -0.058 0.000 0.287 11 T C 1.481 176.143 174.700 -0.062 0.000 1.007 11 T CA -0.081 61.983 62.100 -0.059 0.000 1.005 11 T CB 1.736 70.574 68.868 -0.051 0.000 1.012 11 T HN 0.406 nan 8.240 nan 0.000 0.530 12 A N 0.929 123.720 122.820 -0.047 0.000 1.917 12 A HA -0.150 4.135 4.320 -0.058 0.000 0.219 12 A C 2.074 179.630 177.584 -0.046 0.000 1.182 12 A CA 1.974 53.986 52.037 -0.042 0.000 0.633 12 A CB -1.097 17.885 19.000 -0.029 0.000 0.819 12 A HN 0.926 nan 8.150 nan 0.000 0.448 13 D N -0.397 119.974 120.400 -0.049 0.000 2.117 13 D HA -0.089 4.516 4.640 -0.058 0.000 0.198 13 D C 2.121 178.375 176.300 -0.078 0.000 0.982 13 D CA 1.457 55.424 54.000 -0.055 0.000 0.828 13 D CB -0.500 40.267 40.800 -0.055 0.000 0.967 13 D HN 0.235 nan 8.370 nan 0.000 0.464 14 V N 1.525 121.385 119.914 -0.090 0.000 2.295 14 V HA -0.241 3.845 4.120 -0.058 0.000 0.246 14 V C 2.360 178.369 176.094 -0.141 0.000 1.049 14 V CA 1.591 63.818 62.300 -0.121 0.000 1.024 14 V CB -0.357 31.391 31.823 -0.124 0.000 0.648 14 V HN 0.187 nan 8.190 nan 0.000 0.447 15 K N 0.128 120.454 120.400 -0.122 0.000 2.097 15 K HA -0.239 4.047 4.320 -0.058 0.000 0.206 15 K C 2.217 178.768 176.600 -0.082 0.000 1.049 15 K CA 1.488 57.699 56.287 -0.127 0.000 0.933 15 K CB -0.217 32.222 32.500 -0.101 0.000 0.717 15 K HN 0.255 nan 8.250 nan 0.000 0.442 16 K N 1.834 122.206 120.400 -0.048 0.000 2.057 16 K HA -0.157 4.128 4.320 -0.058 0.000 0.207 16 K C 1.427 178.053 176.600 0.043 0.000 1.049 16 K CA 1.825 58.112 56.287 0.001 0.000 0.931 16 K CB -0.193 32.309 32.500 0.003 0.000 0.714 16 K HN 0.014 nan 8.250 nan 0.000 0.440 17 D N 0.155 120.558 120.400 0.005 0.000 2.178 17 D HA -0.092 4.514 4.640 -0.058 0.000 0.202 17 D C 1.928 178.327 176.300 0.166 0.000 0.974 17 D CA 0.877 54.931 54.000 0.090 0.000 0.841 17 D CB -0.017 40.680 40.800 -0.171 0.000 0.953 17 D HN 0.211 nan 8.370 nan 0.000 0.478 18 L N 0.441 121.628 121.223 -0.060 0.000 2.017 18 L HA -0.124 4.182 4.340 -0.058 0.000 0.208 18 L C 2.626 179.513 176.870 0.029 0.000 1.073 18 L CA 1.130 55.834 54.840 -0.226 0.000 0.745 18 L CB -0.206 41.550 42.059 -0.506 0.000 0.894 18 L HN -0.060 nan 8.230 nan 0.000 0.432 19 R N -0.162 120.361 120.500 0.037 0.000 2.081 19 R HA -0.151 4.154 4.340 -0.058 0.000 0.235 19 R C 1.911 178.321 176.300 0.183 0.000 1.131 19 R CA 1.527 57.702 56.100 0.124 0.000 0.960 19 R CB -0.408 29.935 30.300 0.072 0.000 0.856 19 R HN 0.372 nan 8.270 nan 0.000 0.436 20 D N 0.208 120.712 120.400 0.174 0.000 2.117 20 D HA -0.113 4.492 4.640 -0.058 0.000 0.198 20 D C 2.076 178.412 176.300 0.060 0.000 0.982 20 D CA 1.840 55.948 54.000 0.180 0.000 0.828 20 D CB -0.218 40.754 40.800 0.286 0.000 0.967 20 D HN 0.214 nan 8.370 nan 0.000 0.464 21 S N -0.367 115.297 115.700 -0.061 0.000 2.406 21 S HA -0.133 4.302 4.470 -0.058 0.000 0.228 21 S C 2.014 176.494 174.600 -0.199 0.000 1.020 21 S CA 0.249 58.045 58.200 -0.673 0.000 0.965 21 S CB -0.890 61.954 63.200 -0.593 0.000 0.798 21 S HN 0.497 nan 8.310 nan 0.000 0.488 22 W N 2.764 124.073 121.300 0.014 0.000 2.402 22 W HA -0.028 4.595 4.660 -0.061 0.000 0.286 22 W C 2.034 178.550 176.519 -0.004 0.000 1.221 22 W CA 1.390 58.784 57.345 0.082 0.000 1.257 22 W CB -0.194 29.366 29.460 0.168 0.000 1.120 22 W HN 0.366 nan 8.180 nan 0.000 0.551 23 K N 0.254 120.655 120.400 0.001 0.000 2.160 23 K HA -0.209 4.076 4.320 -0.058 0.000 0.206 23 K C 1.691 178.186 176.600 -0.174 0.000 1.047 23 K CA 1.873 58.116 56.287 -0.074 0.000 0.930 23 K CB -0.154 32.369 32.500 0.038 0.000 0.720 23 K HN 0.056 nan 8.250 nan 0.000 0.450 24 V N 0.756 120.578 119.914 -0.154 0.000 2.403 24 V HA -0.151 3.934 4.120 -0.058 0.000 0.239 24 V C 2.175 178.110 176.094 -0.266 0.000 1.041 24 V CA 0.812 63.040 62.300 -0.119 0.000 1.051 24 V CB -0.215 31.673 31.823 0.108 0.000 0.704 24 V HN 0.238 nan 8.190 nan 0.000 0.472 25 I N 1.657 122.017 120.570 -0.350 0.000 2.208 25 I HA -0.172 3.963 4.170 -0.058 0.000 0.245 25 I C 2.441 178.117 176.117 -0.734 0.000 1.097 25 I CA 2.191 63.227 61.300 -0.441 0.000 1.363 25 I CB -1.783 35.977 38.000 -0.400 0.000 1.051 25 I HN 0.438 nan 8.210 nan 0.000 0.413 26 G N 0.216 108.230 108.800 -1.309 0.000 2.848 26 G HA2 -0.094 3.831 3.960 -0.058 0.000 0.208 26 G HA3 -0.094 3.831 3.960 -0.058 0.000 0.208 26 G C 1.566 176.005 174.900 -0.768 0.000 1.152 26 G CA 0.780 44.876 45.100 -1.673 0.000 0.789 26 G HN 0.542 nan 8.290 nan 0.000 0.531 27 S N -0.997 114.398 115.700 -0.509 0.000 2.527 27 S HA 0.051 4.486 4.470 -0.058 0.000 0.222 27 S C 0.546 175.019 174.600 -0.211 0.000 0.985 27 S CA 0.452 58.481 58.200 -0.285 0.000 0.921 27 S CB 0.370 63.450 63.200 -0.199 0.000 0.772 27 S HN 0.137 nan 8.310 nan 0.000 0.529 28 D N 0.665 120.921 120.400 -0.240 0.000 2.405 28 D HA 0.341 4.946 4.640 -0.058 0.000 0.264 28 D C 0.487 176.678 176.300 -0.182 0.000 1.240 28 D CA -0.383 53.519 54.000 -0.164 0.000 0.893 28 D CB 0.788 41.510 40.800 -0.130 0.000 1.198 28 D HN 0.065 nan 8.370 nan 0.000 0.514 29 K N 1.170 121.465 120.400 -0.174 0.000 2.097 29 K HA -0.125 4.160 4.320 -0.058 0.000 0.205 29 K C 1.756 178.310 176.600 -0.078 0.000 1.050 29 K CA 0.802 56.993 56.287 -0.160 0.000 0.938 29 K CB 0.424 32.807 32.500 -0.195 0.000 0.718 29 K HN 0.192 nan 8.250 nan 0.000 0.442 30 K N 0.706 121.081 120.400 -0.041 0.000 2.025 30 K HA -0.115 4.171 4.320 -0.058 0.000 0.207 30 K C 2.202 178.778 176.600 -0.041 0.000 1.049 30 K CA 1.579 57.856 56.287 -0.017 0.000 0.933 30 K CB -0.290 32.210 32.500 -0.000 0.000 0.714 30 K HN 0.179 nan 8.250 nan 0.000 0.438 31 G N 0.956 109.721 108.800 -0.058 0.000 2.433 31 G HA2 -0.245 3.680 3.960 -0.058 0.000 0.216 31 G HA3 -0.245 3.680 3.960 -0.058 0.000 0.216 31 G C 1.324 176.174 174.900 -0.083 0.000 1.186 31 G CA 0.838 45.899 45.100 -0.064 0.000 0.779 31 G HN 0.304 nan 8.290 nan 0.000 0.543 32 N N 1.077 119.711 118.700 -0.109 0.000 2.300 32 N HA -0.045 4.661 4.740 -0.058 0.000 0.179 32 N C 2.342 177.782 175.510 -0.116 0.000 1.016 32 N CA 1.086 54.059 53.050 -0.129 0.000 0.876 32 N CB -0.614 37.767 38.487 -0.177 0.000 0.979 32 N HN 0.311 nan 8.380 nan 0.000 0.432 33 G N 1.054 109.799 108.800 -0.093 0.000 2.421 33 G HA2 -0.181 3.744 3.960 -0.058 0.000 0.216 33 G HA3 -0.181 3.744 3.960 -0.058 0.000 0.216 33 G C 1.668 176.517 174.900 -0.085 0.000 1.171 33 G CA 0.719 45.778 45.100 -0.069 0.000 0.775 33 G HN 0.181 nan 8.290 nan 0.000 0.543 34 V N 1.530 121.400 119.914 -0.072 0.000 2.427 34 V HA -0.095 3.990 4.120 -0.058 0.000 0.248 34 V C 3.298 179.330 176.094 -0.104 0.000 1.051 34 V CA 1.844 64.099 62.300 -0.077 0.000 1.048 34 V CB -0.709 31.087 31.823 -0.045 0.000 0.666 34 V HN 0.485 nan 8.190 nan 0.000 0.456 35 A N -0.234 122.526 122.820 -0.100 0.000 1.902 35 A HA -0.166 4.119 4.320 -0.058 0.000 0.217 35 A C 2.232 179.732 177.584 -0.140 0.000 1.181 35 A CA 1.766 53.739 52.037 -0.105 0.000 0.623 35 A CB -0.489 18.451 19.000 -0.098 0.000 0.818 35 A HN 0.490 nan 8.150 nan 0.000 0.443 36 L N -1.222 119.906 121.223 -0.159 0.000 2.017 36 L HA -0.213 4.092 4.340 -0.058 0.000 0.208 36 L C 2.895 179.597 176.870 -0.279 0.000 1.073 36 L CA 1.231 55.956 54.840 -0.191 0.000 0.745 36 L CB -0.442 41.514 42.059 -0.172 0.000 0.894 36 L HN 0.339 nan 8.230 nan 0.000 0.432 37 M N -0.410 118.991 119.600 -0.331 0.000 2.086 37 M HA -0.151 4.295 4.480 -0.058 0.000 0.261 37 M C 2.610 178.460 176.300 -0.751 0.000 1.067 37 M CA 2.428 57.357 55.300 -0.618 0.000 1.116 37 M CB -1.637 30.663 32.600 -0.501 0.000 1.348 37 M HN 0.430 nan 8.290 nan 0.000 0.407 38 T N -2.795 111.554 114.554 -0.342 0.000 2.833 38 T HA -0.098 4.217 4.350 -0.058 0.000 0.269 38 T C 1.775 176.402 174.700 -0.121 0.000 1.054 38 T CA 1.924 63.941 62.100 -0.139 0.000 1.135 38 T CB -0.861 67.985 68.868 -0.037 0.000 0.869 38 T HN 0.285 nan 8.240 nan 0.000 0.466 39 T N 2.073 116.529 114.554 -0.162 0.000 2.812 39 T HA 0.100 4.415 4.350 -0.058 0.000 0.264 39 T C 1.775 176.405 174.700 -0.117 0.000 1.042 39 T CA 1.032 63.067 62.100 -0.108 0.000 1.140 39 T CB -0.485 68.318 68.868 -0.107 0.000 0.870 39 T HN 0.255 nan 8.240 nan 0.000 0.445 40 L N 0.796 121.878 121.223 -0.235 0.000 2.012 40 L HA -0.050 4.256 4.340 -0.058 0.000 0.210 40 L C 1.890 178.735 176.870 -0.043 0.000 1.073 40 L CA 1.899 56.616 54.840 -0.205 0.000 0.748 40 L CB -0.849 40.984 42.059 -0.377 0.000 0.891 40 L HN 0.131 nan 8.230 nan 0.000 0.431 41 F N 0.050 119.974 119.950 -0.044 0.000 2.216 41 F HA -0.060 4.510 4.527 0.071 0.000 0.300 41 F C 2.536 178.332 175.800 -0.006 0.000 1.085 41 F CA 0.741 58.728 58.000 -0.022 0.000 1.326 41 F CB -1.722 37.245 39.000 -0.056 0.000 1.027 41 F HN 0.229 nan 8.300 nan 0.000 0.497 42 A N -0.065 122.847 122.820 0.153 0.000 1.897 42 A HA -0.116 4.169 4.320 -0.058 0.000 0.215 42 A C 1.925 179.548 177.584 0.066 0.000 1.181 42 A CA 1.769 53.858 52.037 0.088 0.000 0.620 42 A CB -0.640 18.387 19.000 0.045 0.000 0.821 42 A HN 0.237 nan 8.150 nan 0.000 0.443 43 D N -0.346 120.084 120.400 0.049 0.000 2.249 43 D HA 0.006 4.611 4.640 -0.058 0.000 0.205 43 D C -0.273 176.064 176.300 0.060 0.000 0.962 43 D CA 0.790 54.814 54.000 0.040 0.000 0.860 43 D CB -0.200 40.610 40.800 0.017 0.000 0.955 43 D HN 0.462 nan 8.370 nan 0.000 0.505 44 N N 0.619 119.374 118.700 0.092 0.000 2.750 44 N HA 0.048 4.754 4.740 -0.058 0.000 0.253 44 N C 1.026 176.635 175.510 0.165 0.000 1.408 44 N CA -0.154 52.966 53.050 0.116 0.000 0.780 44 N CB 1.227 39.786 38.487 0.120 0.000 1.191 44 N HN 0.000 nan 8.380 nan 0.000 0.511 45 Q N 0.936 120.813 119.800 0.128 0.000 2.217 45 Q HA -0.301 4.004 4.340 -0.058 0.000 0.209 45 Q C 1.287 177.360 176.000 0.121 0.000 0.988 45 Q CA 1.534 57.407 55.803 0.117 0.000 0.878 45 Q CB -0.164 28.614 28.738 0.067 0.000 0.909 45 Q HN 0.553 nan 8.270 nan 0.000 0.424 46 E N 1.888 122.162 120.200 0.124 0.000 2.204 46 E HA -0.199 4.116 4.350 -0.058 0.000 0.195 46 E C 1.823 178.543 176.600 0.201 0.000 0.990 46 E CA 1.851 58.323 56.400 0.120 0.000 0.821 46 E CB -0.720 29.045 29.700 0.108 0.000 0.750 46 E HN 0.614 nan 8.360 nan 0.000 0.477 47 T N -0.622 114.124 114.554 0.319 0.000 3.051 47 T HA 0.006 4.322 4.350 -0.058 0.000 0.269 47 T C 2.094 177.165 174.700 0.618 0.000 1.127 47 T CA 0.750 63.175 62.100 0.541 0.000 1.107 47 T CB -0.549 68.640 68.868 0.535 0.000 0.898 47 T HN 0.181 nan 8.240 nan 0.000 0.517 48 I N 1.649 122.405 120.570 0.309 0.000 2.454 48 I HA -0.009 4.127 4.170 -0.058 0.000 0.254 48 I C 2.924 179.117 176.117 0.128 0.000 1.156 48 I CA 1.004 62.345 61.300 0.069 0.000 1.433 48 I CB -0.778 37.096 38.000 -0.210 0.000 1.082 48 I HN 0.426 nan 8.210 nan 0.000 0.432 49 G N 0.265 109.093 108.800 0.046 0.000 2.479 49 G HA2 -0.264 3.661 3.960 -0.058 0.000 0.220 49 G HA3 -0.264 3.661 3.960 -0.058 0.000 0.220 49 G C 1.307 176.094 174.900 -0.189 0.000 1.115 49 G CA 0.654 45.683 45.100 -0.118 0.000 0.757 49 G HN 0.378 nan 8.290 nan 0.000 0.560 50 Y N -1.096 119.195 120.300 -0.015 0.000 2.544 50 Y HA 0.288 4.807 4.550 -0.051 0.000 0.286 50 Y C 1.020 176.660 175.900 -0.434 0.000 1.141 50 Y CA -0.024 57.923 58.100 -0.254 0.000 1.299 50 Y CB 0.155 38.370 38.460 -0.408 0.000 1.030 50 Y HN 0.174 nan 8.280 nan 0.000 0.543 51 F N -0.547 119.484 119.950 0.134 0.000 2.850 51 F HA 0.280 4.729 4.527 -0.129 0.000 0.306 51 F C 1.652 177.447 175.800 -0.008 0.000 1.162 51 F CA -0.630 57.416 58.000 0.076 0.000 1.327 51 F CB 0.000 39.058 39.000 0.096 0.000 0.953 51 F HN -0.168 nan 8.300 nan 0.000 0.507 52 K N 1.117 121.568 120.400 0.084 0.000 2.160 52 K HA -0.216 4.069 4.320 -0.058 0.000 0.206 52 K C 2.373 179.000 176.600 0.045 0.000 1.047 52 K CA 1.340 57.647 56.287 0.033 0.000 0.930 52 K CB 0.004 32.500 32.500 -0.007 0.000 0.720 52 K HN 0.281 nan 8.250 nan 0.000 0.450 53 R N 0.712 121.248 120.500 0.061 0.000 2.152 53 R HA -0.088 4.217 4.340 -0.058 0.000 0.232 53 R C 1.965 178.310 176.300 0.075 0.000 1.117 53 R CA 1.045 57.179 56.100 0.057 0.000 0.981 53 R CB -0.131 30.202 30.300 0.055 0.000 0.870 53 R HN 0.264 nan 8.270 nan 0.000 0.451 54 L N -0.122 121.172 121.223 0.117 0.000 2.376 54 L HA 0.060 4.365 4.340 -0.058 0.000 0.219 54 L C 1.524 178.424 176.870 0.049 0.000 1.133 54 L CA 0.664 55.565 54.840 0.102 0.000 0.816 54 L CB -0.752 41.395 42.059 0.147 0.000 0.933 54 L HN 0.575 nan 8.230 nan 0.000 0.449 55 G N 0.699 109.517 108.800 0.029 0.000 2.509 55 G HA2 -0.340 3.585 3.960 -0.058 0.000 0.259 55 G HA3 -0.340 3.585 3.960 -0.058 0.000 0.259 55 G C -0.165 174.725 174.900 -0.016 0.000 1.169 55 G CA 0.119 45.222 45.100 0.006 0.000 0.953 55 G HN 0.289 nan 8.290 nan 0.000 0.563 56 D N 1.676 122.067 120.400 -0.014 0.000 2.455 56 D HA 0.330 4.935 4.640 -0.058 0.000 0.234 56 D C 2.030 178.314 176.300 -0.027 0.000 1.224 56 D CA 0.624 54.609 54.000 -0.025 0.000 0.999 56 D CB 0.380 41.172 40.800 -0.013 0.000 1.072 56 D HN 1.114 nan 8.370 nan 0.000 0.514 57 V N 1.690 121.564 119.914 -0.066 0.000 3.078 57 V HA -0.151 3.934 4.120 -0.058 0.000 0.265 57 V C 1.895 177.985 176.094 -0.006 0.000 1.122 57 V CA 1.530 63.795 62.300 -0.059 0.000 1.141 57 V CB -0.934 30.737 31.823 -0.254 0.000 0.735 57 V HN 0.472 nan 8.190 nan 0.000 0.498 58 S N -0.153 115.536 115.700 -0.019 0.000 2.515 58 S HA -0.151 4.284 4.470 -0.058 0.000 0.231 58 S C 1.803 176.411 174.600 0.012 0.000 0.987 58 S CA 1.209 59.411 58.200 0.003 0.000 0.936 58 S CB -0.544 62.651 63.200 -0.007 0.000 0.766 58 S HN 0.750 nan 8.310 nan 0.000 0.528 59 Q N 0.928 120.735 119.800 0.011 0.000 2.378 59 Q HA 0.239 4.545 4.340 -0.058 0.000 0.205 59 Q C 1.658 177.669 176.000 0.018 0.000 0.954 59 Q CA 0.255 56.065 55.803 0.012 0.000 0.901 59 Q CB -0.407 28.336 28.738 0.010 0.000 0.981 59 Q HN 0.743 nan 8.270 nan 0.000 0.483 60 G N 1.563 110.382 108.800 0.031 0.000 2.611 60 G HA2 -0.475 3.450 3.960 -0.058 0.000 0.301 60 G HA3 -0.475 3.450 3.960 -0.058 0.000 0.301 60 G C 0.642 175.555 174.900 0.022 0.000 1.233 60 G CA 0.566 45.685 45.100 0.032 0.000 0.993 60 G HN 0.361 nan 8.290 nan 0.000 0.553 61 M N 0.994 120.600 119.600 0.010 0.000 2.143 61 M HA 0.007 4.452 4.480 -0.058 0.000 0.258 61 M C 2.686 178.992 176.300 0.010 0.000 1.071 61 M CA 3.264 58.567 55.300 0.006 0.000 1.088 61 M CB -0.755 31.843 32.600 -0.002 0.000 1.360 61 M HN 1.494 nan 8.290 nan 0.000 0.404 62 A N -0.504 122.322 122.820 0.010 0.000 2.067 62 A HA -0.113 4.172 4.320 -0.058 0.000 0.219 62 A C 1.248 178.841 177.584 0.014 0.000 1.158 62 A CA 1.080 53.123 52.037 0.010 0.000 0.661 62 A CB -1.233 17.771 19.000 0.008 0.000 0.801 62 A HN 0.745 nan 8.150 nan 0.000 0.452 63 N N 0.462 119.173 118.700 0.019 0.000 2.399 63 N HA 0.068 4.773 4.740 -0.058 0.000 0.259 63 N C 0.055 175.581 175.510 0.028 0.000 1.160 63 N CA -0.274 52.790 53.050 0.023 0.000 0.946 63 N CB 0.436 38.940 38.487 0.028 0.000 1.156 63 N HN 0.149 nan 8.380 nan 0.000 0.489 64 D N 3.214 123.629 120.400 0.025 0.000 2.116 64 D HA -0.219 4.386 4.640 -0.058 0.000 0.193 64 D C 1.209 177.531 176.300 0.037 0.000 0.998 64 D CA 1.570 55.587 54.000 0.028 0.000 0.836 64 D CB 0.189 41.003 40.800 0.023 0.000 0.951 64 D HN 0.630 nan 8.370 nan 0.000 0.449 65 K N -0.029 120.397 120.400 0.042 0.000 2.057 65 K HA -0.120 4.165 4.320 -0.058 0.000 0.207 65 K C 2.126 178.769 176.600 0.072 0.000 1.049 65 K CA 0.388 56.709 56.287 0.057 0.000 0.931 65 K CB -0.218 32.318 32.500 0.061 0.000 0.714 65 K HN 0.036 nan 8.250 nan 0.000 0.440 66 L N 1.615 122.878 121.223 0.067 0.000 2.046 66 L HA -0.136 4.169 4.340 -0.058 0.000 0.208 66 L C 2.331 179.233 176.870 0.054 0.000 1.077 66 L CA 1.621 56.504 54.840 0.072 0.000 0.747 66 L CB -0.415 41.687 42.059 0.072 0.000 0.896 66 L HN 0.025 nan 8.230 nan 0.000 0.432 67 R N -0.795 119.731 120.500 0.044 0.000 2.096 67 R HA -0.123 4.182 4.340 -0.058 0.000 0.235 67 R C 2.158 178.489 176.300 0.051 0.000 1.127 67 R CA 1.311 57.433 56.100 0.037 0.000 0.968 67 R CB -0.685 29.633 30.300 0.030 0.000 0.861 67 R HN 0.561 nan 8.270 nan 0.000 0.440 68 G N -0.290 108.544 108.800 0.057 0.000 2.418 68 G HA2 -0.197 3.728 3.960 -0.058 0.000 0.217 68 G HA3 -0.197 3.728 3.960 -0.058 0.000 0.217 68 G C 1.348 176.299 174.900 0.085 0.000 1.158 68 G CA 0.816 45.955 45.100 0.066 0.000 0.771 68 G HN 0.221 nan 8.290 nan 0.000 0.545 69 V N 0.971 120.942 119.914 0.095 0.000 2.379 69 V HA -0.146 3.939 4.120 -0.058 0.000 0.245 69 V C 3.100 179.259 176.094 0.108 0.000 1.044 69 V CA 2.080 64.453 62.300 0.121 0.000 1.036 69 V CB -0.369 31.551 31.823 0.161 0.000 0.664 69 V HN 0.348 nan 8.190 nan 0.000 0.453 70 S N 0.177 115.918 115.700 0.067 0.000 2.356 70 S HA -0.138 4.297 4.470 -0.058 0.000 0.223 70 S C 1.899 176.541 174.600 0.070 0.000 1.032 70 S CA 1.777 59.999 58.200 0.037 0.000 1.005 70 S CB -0.341 62.857 63.200 -0.003 0.000 0.867 70 S HN 0.500 nan 8.310 nan 0.000 0.449 71 I N 1.412 122.039 120.570 0.095 0.000 2.179 71 I HA -0.194 3.941 4.170 -0.058 0.000 0.242 71 I C 2.492 178.771 176.117 0.269 0.000 1.088 71 I CA 1.233 62.626 61.300 0.154 0.000 1.357 71 I CB -0.893 37.209 38.000 0.170 0.000 1.051 71 I HN 0.275 nan 8.210 nan 0.000 0.409 72 T N 1.413 116.106 114.554 0.233 0.000 2.788 72 T HA -0.186 4.129 4.350 -0.058 0.000 0.268 72 T C 1.962 176.814 174.700 0.253 0.000 1.044 72 T CA 1.215 63.471 62.100 0.261 0.000 1.139 72 T CB -0.379 68.583 68.868 0.155 0.000 0.867 72 T HN 0.338 nan 8.240 nan 0.000 0.454 73 L N 0.510 121.849 121.223 0.194 0.000 2.042 73 L HA -0.118 4.187 4.340 -0.058 0.000 0.210 73 L C 2.251 179.203 176.870 0.136 0.000 1.076 73 L CA 1.434 56.384 54.840 0.183 0.000 0.749 73 L CB -0.355 41.791 42.059 0.144 0.000 0.893 73 L HN 0.183 nan 8.230 nan 0.000 0.432 74 M N -1.297 118.369 119.600 0.110 0.000 2.358 74 M HA -0.204 4.241 4.480 -0.058 0.000 0.264 74 M C 2.014 178.307 176.300 -0.012 0.000 1.064 74 M CA 1.561 56.910 55.300 0.082 0.000 1.093 74 M CB -1.143 31.453 32.600 -0.006 0.000 1.401 74 M HN 0.327 nan 8.290 nan 0.000 0.440 75 Y N -0.057 120.299 120.300 0.093 0.000 2.519 75 Y HA 0.090 4.605 4.550 -0.060 0.000 0.287 75 Y C 2.443 178.283 175.900 -0.100 0.000 1.128 75 Y CA 0.862 58.987 58.100 0.041 0.000 1.282 75 Y CB -0.593 37.894 38.460 0.046 0.000 1.027 75 Y HN 0.241 nan 8.280 nan 0.000 0.551 76 A N -0.064 122.730 122.820 -0.044 0.000 1.897 76 A HA -0.081 4.204 4.320 -0.058 0.000 0.215 76 A C 2.109 179.151 177.584 -0.903 0.000 1.181 76 A CA 1.134 52.946 52.037 -0.375 0.000 0.620 76 A CB -0.849 18.073 19.000 -0.130 0.000 0.821 76 A HN 0.428 nan 8.150 nan 0.000 0.443 77 L N -0.880 120.008 121.223 -0.558 0.000 2.093 77 L HA -0.216 4.089 4.340 -0.058 0.000 0.208 77 L C 2.830 179.242 176.870 -0.763 0.000 1.085 77 L CA 1.663 56.157 54.840 -0.577 0.000 0.755 77 L CB -0.502 41.353 42.059 -0.339 0.000 0.904 77 L HN 0.480 nan 8.230 nan 0.000 0.435 78 Q N 0.750 120.208 119.800 -0.569 0.000 2.084 78 Q HA -0.233 4.072 4.340 -0.058 0.000 0.202 78 Q C 2.003 177.847 176.000 -0.260 0.000 0.978 78 Q CA 1.858 57.440 55.803 -0.368 0.000 0.844 78 Q CB -0.276 28.489 28.738 0.045 0.000 0.898 78 Q HN 0.332 nan 8.270 nan 0.000 0.426 79 N N -0.559 117.999 118.700 -0.235 0.000 2.043 79 N HA -0.157 4.548 4.740 -0.058 0.000 0.193 79 N C 1.404 176.872 175.510 -0.070 0.000 1.037 79 N CA 1.645 54.611 53.050 -0.140 0.000 0.851 79 N CB -0.382 37.997 38.487 -0.179 0.000 1.027 79 N HN 0.254 nan 8.380 nan 0.000 0.422 80 F N 1.414 121.235 119.950 -0.215 0.000 2.095 80 F HA -0.107 4.384 4.527 -0.060 0.000 0.298 80 F C 2.399 178.023 175.800 -0.293 0.000 1.104 80 F CA 0.361 58.205 58.000 -0.260 0.000 1.232 80 F CB -1.002 37.810 39.000 -0.314 0.000 0.987 80 F HN 0.049 nan 8.300 nan 0.000 0.475 81 I N 0.263 120.707 120.570 -0.210 0.000 2.208 81 I HA -0.260 3.875 4.170 -0.058 0.000 0.245 81 I C 1.921 177.945 176.117 -0.156 0.000 1.097 81 I CA 1.517 62.640 61.300 -0.295 0.000 1.363 81 I CB -1.256 36.399 38.000 -0.575 0.000 1.051 81 I HN 0.103 nan 8.210 nan 0.000 0.413 82 D N 0.426 120.760 120.400 -0.111 0.000 2.219 82 D HA -0.135 4.471 4.640 -0.058 0.000 0.205 82 D C 1.964 178.247 176.300 -0.029 0.000 0.970 82 D CA 0.793 54.769 54.000 -0.040 0.000 0.851 82 D CB -0.043 40.753 40.800 -0.007 0.000 0.943 82 D HN 0.379 nan 8.370 nan 0.000 0.488 83 Q N -0.136 119.645 119.800 -0.031 0.000 2.360 83 Q HA 0.160 4.465 4.340 -0.058 0.000 0.202 83 Q C 2.256 178.222 176.000 -0.058 0.000 0.915 83 Q CA -0.135 55.651 55.803 -0.028 0.000 0.943 83 Q CB 0.256 28.989 28.738 -0.008 0.000 1.064 83 Q HN 0.374 nan 8.270 nan 0.000 0.511 84 L N 0.775 121.950 121.223 -0.080 0.000 2.081 84 L HA -0.217 4.088 4.340 -0.058 0.000 0.212 84 L C 1.212 178.039 176.870 -0.072 0.000 1.080 84 L CA 1.257 56.037 54.840 -0.100 0.000 0.754 84 L CB -0.260 41.727 42.059 -0.119 0.000 0.893 84 L HN 0.124 nan 8.230 nan 0.000 0.433 85 D N -0.534 119.837 120.400 -0.048 0.000 2.363 85 D HA -0.036 4.570 4.640 -0.058 0.000 0.226 85 D C 0.534 176.821 176.300 -0.023 0.000 1.020 85 D CA 0.561 54.542 54.000 -0.032 0.000 0.892 85 D CB -0.049 40.739 40.800 -0.020 0.000 0.900 85 D HN 0.171 nan 8.370 nan 0.000 0.531 86 N N 0.293 118.977 118.700 -0.027 0.000 2.664 86 N HA 0.137 4.842 4.740 -0.058 0.000 0.257 86 N C -2.208 173.288 175.510 -0.024 0.000 1.108 86 N CA -1.693 51.349 53.050 -0.012 0.000 0.822 86 N CB 2.018 40.503 38.487 -0.004 0.000 1.199 86 N HN -0.286 nan 8.380 nan 0.000 0.529 87 P HA -0.130 nan 4.420 nan 0.000 0.217 87 P C 0.645 177.910 177.300 -0.058 0.000 1.151 87 P CA 1.183 64.262 63.100 -0.034 0.000 0.849 87 P CB 0.488 32.225 31.700 0.061 0.000 0.787 88 D N -0.776 119.660 120.400 0.060 0.000 2.117 88 D HA -0.151 4.455 4.640 -0.058 0.000 0.197 88 D C 1.464 177.754 176.300 -0.017 0.000 0.987 88 D CA 1.202 55.253 54.000 0.085 0.000 0.829 88 D CB -0.623 40.249 40.800 0.121 0.000 0.961 88 D HN 0.202 nan 8.370 nan 0.000 0.460 89 D N 0.265 120.654 120.400 -0.018 0.000 2.149 89 D HA -0.082 4.523 4.640 -0.058 0.000 0.201 89 D C 2.201 178.469 176.300 -0.053 0.000 0.972 89 D CA 0.126 54.114 54.000 -0.021 0.000 0.835 89 D CB -0.284 40.514 40.800 -0.004 0.000 0.966 89 D HN 0.110 nan 8.370 nan 0.000 0.476 90 L N 0.782 121.948 121.223 -0.095 0.000 2.017 90 L HA -0.149 4.157 4.340 -0.058 0.000 0.208 90 L C 2.184 178.926 176.870 -0.213 0.000 1.073 90 L CA 1.377 56.131 54.840 -0.143 0.000 0.745 90 L CB -0.501 41.445 42.059 -0.187 0.000 0.894 90 L HN -0.136 nan 8.230 nan 0.000 0.432 91 V N -0.168 119.570 119.914 -0.293 0.000 2.295 91 V HA -0.364 3.721 4.120 -0.058 0.000 0.246 91 V C 2.897 178.868 176.094 -0.205 0.000 1.049 91 V CA 1.788 63.864 62.300 -0.373 0.000 1.024 91 V CB -1.176 30.206 31.823 -0.736 0.000 0.648 91 V HN 0.863 nan 8.190 nan 0.000 0.447 92 C N -1.038 118.190 119.300 -0.120 0.000 2.422 92 C HA -0.039 4.386 4.460 -0.058 0.000 0.279 92 C C 2.512 177.507 174.990 0.007 0.000 1.305 92 C CA 0.515 59.511 59.018 -0.037 0.000 1.757 92 C CB -1.348 26.391 27.740 -0.002 0.000 1.962 92 C HN 0.321 nan 8.230 nan 0.000 0.499 93 V N 1.015 120.941 119.914 0.020 0.000 2.591 93 V HA -0.098 3.987 4.120 -0.058 0.000 0.249 93 V C 2.830 179.031 176.094 0.179 0.000 1.053 93 V CA 1.888 64.260 62.300 0.119 0.000 1.068 93 V CB -0.371 31.547 31.823 0.158 0.000 0.689 93 V HN 0.545 nan 8.190 nan 0.000 0.462 94 V N -0.038 119.869 119.914 -0.011 0.000 2.358 94 V HA -0.219 3.866 4.120 -0.058 0.000 0.246 94 V C 2.398 178.511 176.094 0.031 0.000 1.047 94 V CA 1.920 64.143 62.300 -0.130 0.000 1.035 94 V CB -0.524 31.054 31.823 -0.408 0.000 0.658 94 V HN 0.621 nan 8.190 nan 0.000 0.452 95 E N 0.102 120.297 120.200 -0.008 0.000 2.110 95 E HA -0.281 4.035 4.350 -0.058 0.000 0.193 95 E C 2.190 178.837 176.600 0.079 0.000 0.988 95 E CA 1.360 57.769 56.400 0.016 0.000 0.804 95 E CB -0.135 29.556 29.700 -0.015 0.000 0.745 95 E HN 0.425 nan 8.360 nan 0.000 0.458 96 K N 1.294 121.760 120.400 0.110 0.000 2.026 96 K HA -0.184 4.101 4.320 -0.058 0.000 0.208 96 K C 1.812 178.521 176.600 0.181 0.000 1.048 96 K CA 1.180 57.540 56.287 0.121 0.000 0.929 96 K CB -0.613 31.960 32.500 0.122 0.000 0.713 96 K HN 0.099 nan 8.250 nan 0.000 0.439 97 F N 0.886 120.903 119.950 0.113 0.000 2.161 97 F HA -0.085 4.407 4.527 -0.058 0.000 0.300 97 F C 1.837 177.735 175.800 0.163 0.000 1.089 97 F CA 1.720 59.826 58.000 0.178 0.000 1.282 97 F CB -0.681 38.499 39.000 0.299 0.000 1.010 97 F HN 0.105 nan 8.300 nan 0.000 0.485 98 A N -0.113 122.883 122.820 0.292 0.000 2.015 98 A HA -0.077 4.208 4.320 -0.058 0.000 0.219 98 A C 2.292 179.896 177.584 0.035 0.000 1.163 98 A CA 1.582 53.686 52.037 0.112 0.000 0.646 98 A CB -1.367 17.662 19.000 0.048 0.000 0.806 98 A HN 0.298 nan 8.150 nan 0.000 0.448 99 V N 1.182 121.114 119.914 0.030 0.000 2.252 99 V HA -0.323 3.763 4.120 -0.058 0.000 0.249 99 V C 2.275 178.350 176.094 -0.032 0.000 1.056 99 V CA 2.313 64.614 62.300 0.002 0.000 1.022 99 V CB -0.912 30.916 31.823 0.007 0.000 0.641 99 V HN 0.585 nan 8.190 nan 0.000 0.445 100 N N -0.649 118.006 118.700 -0.075 0.000 2.244 100 N HA -0.132 4.574 4.740 -0.058 0.000 0.183 100 N C 1.724 177.098 175.510 -0.227 0.000 1.016 100 N CA 1.343 54.298 53.050 -0.159 0.000 0.866 100 N CB -0.402 37.948 38.487 -0.229 0.000 0.980 100 N HN 0.642 nan 8.380 nan 0.000 0.430 101 H N 0.237 119.196 119.070 -0.185 0.000 2.470 101 H HA 0.202 4.721 4.556 -0.061 0.000 0.289 101 H C 1.996 177.275 175.328 -0.081 0.000 1.033 101 H CA 0.566 56.533 56.048 -0.135 0.000 1.331 101 H CB 0.072 29.751 29.762 -0.138 0.000 1.414 101 H HN 0.155 nan 8.280 nan 0.000 0.545 102 I N -0.258 120.329 120.570 0.028 0.000 2.315 102 I HA -0.219 3.916 4.170 -0.058 0.000 0.248 102 I C 1.880 177.997 176.117 -0.000 0.000 1.117 102 I CA 1.214 62.522 61.300 0.013 0.000 1.404 102 I CB -0.175 37.826 38.000 0.003 0.000 1.071 102 I HN 0.234 nan 8.210 nan 0.000 0.419 103 T N 0.535 115.075 114.554 -0.023 0.000 2.881 103 T HA -0.141 4.174 4.350 -0.058 0.000 0.270 103 T C 1.745 176.432 174.700 -0.023 0.000 1.068 103 T CA 1.176 63.260 62.100 -0.027 0.000 1.131 103 T CB -0.226 68.615 68.868 -0.045 0.000 0.871 103 T HN 0.321 nan 8.240 nan 0.000 0.479 104 R N 0.616 121.095 120.500 -0.036 0.000 2.320 104 R HA 0.212 4.518 4.340 -0.058 0.000 0.211 104 R C 0.311 176.652 176.300 0.067 0.000 0.931 104 R CA 0.001 56.094 56.100 -0.011 0.000 1.071 104 R CB 0.065 30.314 30.300 -0.085 0.000 1.025 104 R HN 0.267 nan 8.270 nan 0.000 0.495 105 K N 0.695 121.128 120.400 0.055 0.000 3.096 105 K HA -0.171 4.114 4.320 -0.058 0.000 0.266 105 K C -0.784 175.884 176.600 0.113 0.000 1.043 105 K CA 0.525 56.866 56.287 0.089 0.000 0.758 105 K CB -1.434 31.132 32.500 0.111 0.000 1.260 105 K HN 0.275 nan 8.250 nan 0.000 0.481 106 I N 1.892 122.488 120.570 0.042 0.000 2.301 106 I HA 0.035 4.170 4.170 -0.058 0.000 0.292 106 I C 1.113 177.262 176.117 0.053 0.000 1.046 106 I CA -0.400 60.889 61.300 -0.018 0.000 1.282 106 I CB 1.081 39.075 38.000 -0.010 0.000 1.409 106 I HN 0.224 nan 8.210 nan 0.000 0.484 107 S N 4.905 120.646 115.700 0.068 0.000 2.624 107 S HA 0.381 4.817 4.470 -0.058 0.000 0.263 107 S C 1.335 175.990 174.600 0.091 0.000 1.287 107 S CA -0.135 58.107 58.200 0.071 0.000 0.990 107 S CB 1.587 64.834 63.200 0.078 0.000 0.950 107 S HN 0.676 nan 8.310 nan 0.000 0.561 108 A N 1.193 124.051 122.820 0.064 0.000 1.933 108 A HA 0.173 4.458 4.320 -0.058 0.000 0.218 108 A C 2.372 180.034 177.584 0.131 0.000 1.175 108 A CA 1.708 53.792 52.037 0.078 0.000 0.628 108 A CB -1.663 17.355 19.000 0.030 0.000 0.814 108 A HN 1.311 nan 8.150 nan 0.000 0.444 109 A N -0.414 122.466 122.820 0.101 0.000 1.898 109 A HA -0.115 4.170 4.320 -0.058 0.000 0.216 109 A C 1.971 179.624 177.584 0.113 0.000 1.181 109 A CA 2.032 54.127 52.037 0.097 0.000 0.620 109 A CB -0.442 18.605 19.000 0.078 0.000 0.819 109 A HN 0.501 nan 8.150 nan 0.000 0.442 110 E N -0.815 119.458 120.200 0.121 0.000 2.077 110 E HA -0.155 4.160 4.350 -0.058 0.000 0.193 110 E C 1.611 178.279 176.600 0.114 0.000 0.989 110 E CA 1.254 57.719 56.400 0.108 0.000 0.800 110 E CB -0.450 29.293 29.700 0.073 0.000 0.746 110 E HN 0.547 nan 8.360 nan 0.000 0.452 111 F N 0.073 120.027 119.950 0.008 0.000 2.216 111 F HA 0.002 4.495 4.527 -0.056 0.000 0.300 111 F C 2.002 177.822 175.800 0.033 0.000 1.085 111 F CA 1.673 59.684 58.000 0.019 0.000 1.326 111 F CB -0.411 38.597 39.000 0.013 0.000 1.027 111 F HN 0.146 nan 8.300 nan 0.000 0.497 112 G N -0.204 108.702 108.800 0.177 0.000 2.535 112 G HA2 -0.229 3.697 3.960 -0.058 0.000 0.218 112 G HA3 -0.229 3.697 3.960 -0.058 0.000 0.218 112 G C 1.617 176.528 174.900 0.019 0.000 1.122 112 G CA 0.366 45.526 45.100 0.099 0.000 0.769 112 G HN 0.325 nan 8.290 nan 0.000 0.549 113 K N -0.669 119.732 120.400 0.001 0.000 2.362 113 K HA 0.031 4.316 4.320 -0.058 0.000 0.200 113 K C 2.079 178.646 176.600 -0.054 0.000 1.046 113 K CA 0.613 56.898 56.287 -0.004 0.000 0.952 113 K CB -0.085 32.432 32.500 0.028 0.000 0.753 113 K HN 0.276 nan 8.250 nan 0.000 0.466 114 M N 1.215 120.738 119.600 -0.128 0.000 2.562 114 M HA -0.041 4.404 4.480 -0.058 0.000 0.257 114 M C 0.859 177.100 176.300 -0.097 0.000 1.099 114 M CA 1.304 56.505 55.300 -0.164 0.000 1.099 114 M CB -0.330 32.086 32.600 -0.308 0.000 1.427 114 M HN 0.097 nan 8.290 nan 0.000 0.489 115 N N -0.625 118.049 118.700 -0.044 0.000 2.166 115 N HA -0.105 4.601 4.740 -0.058 0.000 0.186 115 N C 1.701 177.205 175.510 -0.010 0.000 1.019 115 N CA 1.156 54.207 53.050 0.001 0.000 0.856 115 N CB -0.374 38.133 38.487 0.033 0.000 0.993 115 N HN 0.547 nan 8.380 nan 0.000 0.426 116 G N 1.685 110.474 108.800 -0.018 0.000 2.453 116 G HA2 -0.155 3.771 3.960 -0.058 0.000 0.215 116 G HA3 -0.155 3.771 3.960 -0.058 0.000 0.215 116 G C -0.807 174.067 174.900 -0.043 0.000 1.201 116 G CA 0.612 45.701 45.100 -0.018 0.000 0.784 116 G HN 0.252 nan 8.290 nan 0.000 0.545 117 P HA -0.087 nan 4.420 nan 0.000 0.216 117 P C 1.948 179.178 177.300 -0.117 0.000 1.153 117 P CA 0.878 63.918 63.100 -0.100 0.000 0.858 117 P CB -0.073 31.546 31.700 -0.136 0.000 0.789 118 I N -0.509 119.985 120.570 -0.126 0.000 2.179 118 I HA -0.280 3.855 4.170 -0.058 0.000 0.242 118 I C 2.492 178.522 176.117 -0.145 0.000 1.088 118 I CA 1.578 62.768 61.300 -0.183 0.000 1.357 118 I CB -0.515 37.385 38.000 -0.166 0.000 1.051 118 I HN -0.041 nan 8.210 nan 0.000 0.409 119 K N 1.490 121.853 120.400 -0.061 0.000 2.057 119 K HA -0.212 4.074 4.320 -0.058 0.000 0.207 119 K C 2.105 178.693 176.600 -0.020 0.000 1.049 119 K CA 1.532 57.811 56.287 -0.012 0.000 0.931 119 K CB 0.040 32.552 32.500 0.020 0.000 0.714 119 K HN 0.213 nan 8.250 nan 0.000 0.440 120 K N 0.089 120.466 120.400 -0.039 0.000 2.057 120 K HA -0.070 4.215 4.320 -0.058 0.000 0.206 120 K C 2.017 178.587 176.600 -0.051 0.000 1.050 120 K CA 1.238 57.503 56.287 -0.036 0.000 0.935 120 K CB 0.050 32.525 32.500 -0.041 0.000 0.715 120 K HN -0.012 nan 8.250 nan 0.000 0.439 121 V N 1.934 121.795 119.914 -0.088 0.000 2.358 121 V HA -0.229 3.856 4.120 -0.058 0.000 0.246 121 V C 2.228 178.274 176.094 -0.081 0.000 1.047 121 V CA 1.515 63.752 62.300 -0.105 0.000 1.035 121 V CB -0.391 31.335 31.823 -0.161 0.000 0.658 121 V HN 0.261 nan 8.190 nan 0.000 0.452 122 L N 0.170 121.339 121.223 -0.090 0.000 2.012 122 L HA -0.185 4.120 4.340 -0.058 0.000 0.210 122 L C 2.735 179.665 176.870 0.099 0.000 1.073 122 L CA 1.706 56.545 54.840 -0.002 0.000 0.748 122 L CB -0.791 41.261 42.059 -0.011 0.000 0.891 122 L HN 0.362 nan 8.230 nan 0.000 0.431 123 A N -0.025 122.824 122.820 0.049 0.000 1.978 123 A HA -0.236 4.050 4.320 -0.058 0.000 0.220 123 A C 2.481 180.066 177.584 0.003 0.000 1.170 123 A CA 1.991 54.050 52.037 0.036 0.000 0.636 123 A CB -0.713 18.300 19.000 0.021 0.000 0.810 123 A HN 0.559 nan 8.150 nan 0.000 0.448 124 S N -1.048 114.648 115.700 -0.008 0.000 2.447 124 S HA -0.046 4.390 4.470 -0.058 0.000 0.233 124 S C 1.325 175.907 174.600 -0.030 0.000 1.006 124 S CA 1.194 59.379 58.200 -0.026 0.000 0.957 124 S CB -0.052 63.126 63.200 -0.036 0.000 0.773 124 S HN 0.381 nan 8.310 nan 0.000 0.507 125 K N 1.354 121.755 120.400 0.002 0.000 2.397 125 K HA 0.284 4.569 4.320 -0.058 0.000 0.202 125 K C -0.088 176.396 176.600 -0.193 0.000 1.022 125 K CA -0.143 56.136 56.287 -0.014 0.000 1.141 125 K CB -0.268 32.324 32.500 0.154 0.000 0.857 125 K HN 0.360 nan 8.250 nan 0.000 0.514 126 N N 0.398 119.002 118.700 -0.160 0.000 2.815 126 N HA -0.178 4.527 4.740 -0.058 0.000 0.249 126 N C -1.119 174.160 175.510 -0.385 0.000 1.114 126 N CA 0.554 53.455 53.050 -0.247 0.000 0.717 126 N CB -1.695 36.623 38.487 -0.281 0.000 1.074 126 N HN 0.098 nan 8.380 nan 0.000 0.555 127 F N 1.173 121.056 119.950 -0.112 0.000 2.361 127 F HA 0.517 5.009 4.527 -0.058 0.000 0.364 127 F C 1.685 177.529 175.800 0.074 0.000 1.120 127 F CA -0.245 57.664 58.000 -0.153 0.000 1.102 127 F CB 1.068 39.864 39.000 -0.340 0.000 1.183 127 F HN 0.002 nan 8.300 nan 0.000 0.476 128 G N 2.021 111.017 108.800 0.327 0.000 2.525 128 G HA2 0.007 3.932 3.960 -0.058 0.000 0.276 128 G HA3 0.007 3.932 3.960 -0.058 0.000 0.276 128 G C 0.725 175.794 174.900 0.281 0.000 1.388 128 G CA -0.418 44.834 45.100 0.252 0.000 1.050 128 G HN 0.550 nan 8.290 nan 0.000 0.520 129 D N -0.652 119.851 120.400 0.171 0.000 2.172 129 D HA -0.152 4.453 4.640 -0.058 0.000 0.196 129 D C 2.025 178.400 176.300 0.125 0.000 0.999 129 D CA 1.194 55.273 54.000 0.132 0.000 0.856 129 D CB -0.026 40.823 40.800 0.081 0.000 0.934 129 D HN 0.508 nan 8.370 nan 0.000 0.453 130 K N -0.218 120.241 120.400 0.099 0.000 2.063 130 K HA -0.194 4.091 4.320 -0.058 0.000 0.208 130 K C 2.104 178.665 176.600 -0.065 0.000 1.048 130 K CA 1.171 57.435 56.287 -0.038 0.000 0.928 130 K CB -0.125 32.278 32.500 -0.162 0.000 0.713 130 K HN 0.163 nan 8.250 nan 0.000 0.442 131 Y N -0.052 120.354 120.300 0.177 0.000 2.263 131 Y HA -0.040 4.475 4.550 -0.059 0.000 0.292 131 Y C 2.313 178.388 175.900 0.292 0.000 1.130 131 Y CA 0.956 59.198 58.100 0.237 0.000 1.179 131 Y CB -0.344 38.289 38.460 0.289 0.000 0.998 131 Y HN 0.165 nan 8.280 nan 0.000 0.532 132 A N 0.661 123.693 122.820 0.353 0.000 1.902 132 A HA -0.216 4.069 4.320 -0.058 0.000 0.217 132 A C 2.042 179.759 177.584 0.222 0.000 1.181 132 A CA 1.946 54.141 52.037 0.263 0.000 0.623 132 A CB -0.681 18.419 19.000 0.166 0.000 0.818 132 A HN 0.439 nan 8.150 nan 0.000 0.443 133 N N 0.570 119.357 118.700 0.144 0.000 2.166 133 N HA -0.128 4.577 4.740 -0.058 0.000 0.186 133 N C 1.890 177.436 175.510 0.060 0.000 1.019 133 N CA 1.553 54.652 53.050 0.081 0.000 0.856 133 N CB -0.595 37.913 38.487 0.035 0.000 0.993 133 N HN 0.490 nan 8.380 nan 0.000 0.426 134 A N 0.270 123.120 122.820 0.051 0.000 1.902 134 A HA -0.121 4.164 4.320 -0.058 0.000 0.217 134 A C 2.050 179.578 177.584 -0.093 0.000 1.181 134 A CA 1.081 53.086 52.037 -0.054 0.000 0.623 134 A CB -1.063 17.877 19.000 -0.099 0.000 0.818 134 A HN 0.375 nan 8.150 nan 0.000 0.443 135 W N -0.359 120.950 121.300 0.016 0.000 2.402 135 W HA 0.063 4.689 4.660 -0.056 0.000 0.286 135 W C 2.700 179.219 176.519 -0.000 0.000 1.221 135 W CA 1.216 58.568 57.345 0.010 0.000 1.257 135 W CB -0.117 29.360 29.460 0.029 0.000 1.120 135 W HN 0.389 nan 8.180 nan 0.000 0.551 136 A N 0.416 123.357 122.820 0.201 0.000 1.933 136 A HA -0.207 4.078 4.320 -0.058 0.000 0.218 136 A C 1.900 179.516 177.584 0.053 0.000 1.175 136 A CA 1.668 53.778 52.037 0.120 0.000 0.628 136 A CB -0.543 18.511 19.000 0.090 0.000 0.814 136 A HN 0.293 nan 8.150 nan 0.000 0.444 137 K N -0.968 119.434 120.400 0.002 0.000 2.097 137 K HA -0.067 4.218 4.320 -0.058 0.000 0.205 137 K C 1.861 178.404 176.600 -0.096 0.000 1.050 137 K CA 1.179 57.435 56.287 -0.052 0.000 0.938 137 K CB -0.300 32.153 32.500 -0.078 0.000 0.718 137 K HN 0.394 nan 8.250 nan 0.000 0.442 138 L N 0.988 122.134 121.223 -0.128 0.000 2.056 138 L HA -0.125 4.180 4.340 -0.058 0.000 0.207 138 L C 1.987 178.786 176.870 -0.118 0.000 1.078 138 L CA 1.436 56.160 54.840 -0.195 0.000 0.749 138 L CB -0.297 41.585 42.059 -0.295 0.000 0.901 138 L HN -0.130 nan 8.230 nan 0.000 0.433 139 V N 0.127 120.056 119.914 0.025 0.000 2.490 139 V HA -0.272 3.814 4.120 -0.058 0.000 0.250 139 V C 2.777 178.902 176.094 0.052 0.000 1.061 139 V CA 1.470 63.843 62.300 0.122 0.000 1.064 139 V CB -1.290 30.648 31.823 0.191 0.000 0.670 139 V HN 0.600 nan 8.190 nan 0.000 0.461 140 A N -0.277 122.543 122.820 0.000 0.000 1.972 140 A HA -0.136 4.149 4.320 -0.058 0.000 0.219 140 A C 2.361 179.889 177.584 -0.093 0.000 1.169 140 A CA 1.858 53.879 52.037 -0.027 0.000 0.635 140 A CB -0.515 18.469 19.000 -0.027 0.000 0.810 140 A HN 0.366 nan 8.150 nan 0.000 0.446 141 V N -0.502 119.320 119.914 -0.154 0.000 2.358 141 V HA -0.207 3.879 4.120 -0.058 0.000 0.246 141 V C 2.526 178.459 176.094 -0.267 0.000 1.047 141 V CA 1.954 64.121 62.300 -0.222 0.000 1.035 141 V CB -0.691 30.951 31.823 -0.301 0.000 0.658 141 V HN 0.378 nan 8.190 nan 0.000 0.452 142 V N -0.479 119.246 119.914 -0.315 0.000 2.427 142 V HA -0.266 3.819 4.120 -0.058 0.000 0.248 142 V C 2.424 178.311 176.094 -0.344 0.000 1.051 142 V CA 1.730 63.792 62.300 -0.395 0.000 1.048 142 V CB -0.715 30.802 31.823 -0.509 0.000 0.666 142 V HN 0.569 nan 8.190 nan 0.000 0.456 143 Q N 0.014 119.682 119.800 -0.221 0.000 2.170 143 Q HA -0.151 4.155 4.340 -0.058 0.000 0.203 143 Q C 2.334 178.266 176.000 -0.113 0.000 0.976 143 Q CA 1.591 57.311 55.803 -0.138 0.000 0.858 143 Q CB -0.371 28.362 28.738 -0.009 0.000 0.907 143 Q HN 0.677 nan 8.270 nan 0.000 0.433 144 A N 0.544 123.296 122.820 -0.115 0.000 2.121 144 A HA 0.013 4.299 4.320 -0.058 0.000 0.218 144 A C 2.023 179.553 177.584 -0.090 0.000 1.154 144 A CA 1.335 53.319 52.037 -0.088 0.000 0.679 144 A CB -0.251 18.695 19.000 -0.090 0.000 0.795 144 A HN 0.359 nan 8.150 nan 0.000 0.458 145 A N -1.073 121.673 122.820 -0.124 0.000 2.220 145 A HA 0.517 4.803 4.320 -0.058 0.000 0.211 145 A C 0.970 178.504 177.584 -0.084 0.000 1.176 145 A CA -0.148 51.828 52.037 -0.100 0.000 0.834 145 A CB -0.093 18.838 19.000 -0.115 0.000 0.868 145 A HN 0.403 nan 8.150 nan 0.000 0.488 146 L N 0.000 121.160 121.223 -0.105 0.000 2.949 146 L HA 0.000 4.305 4.340 -0.058 0.000 0.249 146 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 146 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502