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 1f9n_1_D DATA FIRST_RESID 4 DATA SEQUENCE GQRHIKIREI ITSNEIETQD ELVDMLKQDG YKVTQATVSR DIKELHLVKV DATA SEQUENCE PTNNGSYKYS LPADQRFNPL SKLKRALMDA FVKIDSASHM IVLKTMPGNA DATA SEQUENCE QAIGALMDNL DWDEMMGTIC GDDTILIICR TPEDTEGVKN RLLELL 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 4 G C 0.000 174.798 174.900 -0.170 0.000 0.946 4 G CA 0.000 44.940 45.100 -0.267 0.000 0.502 5 Q N 0.128 119.875 119.800 -0.088 0.000 2.398 5 Q HA 0.275 4.629 4.340 0.022 0.000 0.204 5 Q C 2.203 178.217 176.000 0.022 0.000 0.932 5 Q CA 0.949 56.745 55.803 -0.011 0.000 0.916 5 Q CB -0.266 28.483 28.738 0.019 0.000 1.024 5 Q HN 0.373 nan 8.270 nan 0.000 0.504 6 R N 1.355 121.854 120.500 -0.001 0.000 2.148 6 R HA -0.092 4.261 4.340 0.022 0.000 0.227 6 R C 1.542 177.867 176.300 0.042 0.000 1.103 6 R CA 1.706 57.834 56.100 0.047 0.000 0.983 6 R CB -1.793 28.549 30.300 0.071 0.000 0.874 6 R HN 0.672 nan 8.270 nan 0.000 0.451 7 H N -0.474 118.570 119.070 -0.043 0.000 2.491 7 H HA 0.153 4.722 4.556 0.022 0.000 0.290 7 H C 1.931 177.219 175.328 -0.068 0.000 1.050 7 H CA 0.967 56.975 56.048 -0.066 0.000 1.309 7 H CB 0.051 29.782 29.762 -0.052 0.000 1.392 7 H HN 0.346 nan 8.280 nan 0.000 0.554 8 I N 1.008 121.619 120.570 0.069 0.000 2.286 8 I HA -0.197 3.986 4.170 0.022 0.000 0.245 8 I C 2.889 178.992 176.117 -0.024 0.000 1.104 8 I CA 1.095 62.408 61.300 0.022 0.000 1.397 8 I CB -0.289 37.725 38.000 0.023 0.000 1.072 8 I HN 0.265 nan 8.210 nan 0.000 0.417 9 K N 1.468 121.829 120.400 -0.066 0.000 2.063 9 K HA -0.157 4.176 4.320 0.022 0.000 0.208 9 K C 1.795 178.304 176.600 -0.151 0.000 1.048 9 K CA 1.794 57.988 56.287 -0.154 0.000 0.928 9 K CB -1.314 30.951 32.500 -0.391 0.000 0.713 9 K HN 0.347 nan 8.250 nan 0.000 0.442 10 I N 0.200 120.688 120.570 -0.138 0.000 2.142 10 I HA -0.299 3.885 4.170 0.022 0.000 0.240 10 I C 2.883 178.943 176.117 -0.095 0.000 1.078 10 I CA 1.545 62.768 61.300 -0.129 0.000 1.343 10 I CB -0.280 37.642 38.000 -0.130 0.000 1.046 10 I HN 0.312 nan 8.210 nan 0.000 0.405 11 R N 0.473 120.933 120.500 -0.067 0.000 2.117 11 R HA -0.251 4.102 4.340 0.022 0.000 0.243 11 R C 2.271 178.549 176.300 -0.037 0.000 1.143 11 R CA 1.890 57.962 56.100 -0.046 0.000 0.968 11 R CB -0.396 29.890 30.300 -0.023 0.000 0.863 11 R HN 0.483 nan 8.270 nan 0.000 0.444 12 E N 0.844 121.019 120.200 -0.041 0.000 2.072 12 E HA -0.165 4.198 4.350 0.022 0.000 0.191 12 E C 1.941 178.520 176.600 -0.035 0.000 0.985 12 E CA 0.959 57.339 56.400 -0.032 0.000 0.801 12 E CB 0.042 29.723 29.700 -0.033 0.000 0.750 12 E HN 0.297 nan 8.360 nan 0.000 0.452 13 I N 1.896 122.433 120.570 -0.055 0.000 2.133 13 I HA -0.265 3.918 4.170 0.022 0.000 0.238 13 I C 2.706 178.806 176.117 -0.027 0.000 1.074 13 I CA 1.256 62.528 61.300 -0.048 0.000 1.342 13 I CB -0.524 37.430 38.000 -0.076 0.000 1.053 13 I HN 0.287 nan 8.210 nan 0.000 0.404 14 I N -1.990 118.560 120.570 -0.032 0.000 2.850 14 I HA -0.198 3.985 4.170 0.022 0.000 0.266 14 I C 2.127 178.251 176.117 0.010 0.000 1.257 14 I CA 1.557 62.857 61.300 -0.000 0.000 1.465 14 I CB -0.657 37.338 38.000 -0.009 0.000 1.091 14 I HN 0.146 nan 8.210 nan 0.000 0.467 15 T N -0.762 113.791 114.554 -0.003 0.000 3.069 15 T HA 0.209 4.572 4.350 0.022 0.000 0.252 15 T C 1.476 176.178 174.700 0.002 0.000 1.053 15 T CA 0.830 62.931 62.100 0.002 0.000 0.964 15 T CB 0.012 68.878 68.868 -0.002 0.000 1.005 15 T HN 0.473 nan 8.240 nan 0.000 0.532 16 S N 0.883 116.583 115.700 -0.000 0.000 2.575 16 S HA 0.346 4.829 4.470 0.022 0.000 0.230 16 S C 0.475 175.078 174.600 0.004 0.000 1.062 16 S CA -0.462 57.739 58.200 0.000 0.000 0.913 16 S CB 0.372 63.569 63.200 -0.004 0.000 0.837 16 S HN 0.436 nan 8.310 nan 0.000 0.487 17 N N 1.198 119.902 118.700 0.007 0.000 2.701 17 N HA 0.329 5.082 4.740 0.022 0.000 0.290 17 N C -1.183 174.341 175.510 0.024 0.000 1.338 17 N CA -0.515 52.543 53.050 0.012 0.000 0.799 17 N CB 0.924 39.417 38.487 0.010 0.000 1.491 17 N HN 0.067 nan 8.380 nan 0.000 0.540 18 E N 0.936 121.152 120.200 0.026 0.000 2.261 18 E HA 0.287 4.650 4.350 0.022 0.000 0.239 18 E C -0.580 176.052 176.600 0.053 0.000 0.991 18 E CA -0.437 55.984 56.400 0.035 0.000 0.847 18 E CB 0.248 29.960 29.700 0.020 0.000 1.223 18 E HN 0.286 nan 8.360 nan 0.000 0.446 19 I N 2.819 123.443 120.570 0.090 0.000 2.347 19 I HA -0.030 4.153 4.170 0.022 0.000 0.294 19 I C 1.269 177.486 176.117 0.166 0.000 1.090 19 I CA 0.572 61.955 61.300 0.140 0.000 1.314 19 I CB 0.436 38.541 38.000 0.175 0.000 1.423 19 I HN 0.424 nan 8.210 nan 0.000 0.503 20 E N 2.650 122.904 120.200 0.090 0.000 2.075 20 E HA -0.004 4.359 4.350 0.022 0.000 0.190 20 E C 0.454 177.061 176.600 0.013 0.000 0.969 20 E CA 0.816 57.224 56.400 0.014 0.000 0.815 20 E CB 0.217 29.926 29.700 0.016 0.000 0.776 20 E HN 0.701 nan 8.360 nan 0.000 0.457 21 T N -2.087 112.526 114.554 0.098 0.000 2.940 21 T HA 0.154 4.517 4.350 0.022 0.000 0.288 21 T C 0.647 175.474 174.700 0.213 0.000 1.033 21 T CA -0.796 61.380 62.100 0.126 0.000 1.033 21 T CB 2.141 71.049 68.868 0.066 0.000 1.079 21 T HN -0.094 nan 8.240 nan 0.000 0.496 22 Q N -0.032 119.894 119.800 0.210 0.000 2.368 22 Q HA -0.174 4.179 4.340 0.022 0.000 0.210 22 Q C 0.722 176.751 176.000 0.049 0.000 0.982 22 Q CA 1.609 57.490 55.803 0.130 0.000 0.884 22 Q CB -0.024 28.770 28.738 0.093 0.000 0.933 22 Q HN 0.686 nan 8.270 nan 0.000 0.460 23 D N -0.190 120.243 120.400 0.054 0.000 2.277 23 D HA -0.065 4.588 4.640 0.022 0.000 0.209 23 D C 1.183 177.499 176.300 0.027 0.000 0.970 23 D CA 0.499 54.517 54.000 0.030 0.000 0.874 23 D CB 0.024 40.841 40.800 0.028 0.000 0.982 23 D HN 0.373 nan 8.370 nan 0.000 0.504 24 E N 0.530 120.755 120.200 0.042 0.000 2.265 24 E HA -0.138 4.225 4.350 0.022 0.000 0.196 24 E C 1.889 178.502 176.600 0.021 0.000 0.996 24 E CA 0.286 56.707 56.400 0.036 0.000 0.832 24 E CB 0.086 29.817 29.700 0.052 0.000 0.756 24 E HN 0.094 nan 8.360 nan 0.000 0.491 25 L N 0.169 121.399 121.223 0.011 0.000 2.179 25 L HA -0.079 4.274 4.340 0.022 0.000 0.208 25 L C 1.990 178.837 176.870 -0.038 0.000 1.096 25 L CA 1.066 55.886 54.840 -0.033 0.000 0.779 25 L CB 0.127 42.131 42.059 -0.091 0.000 0.922 25 L HN -0.086 nan 8.230 nan 0.000 0.443 26 V N -0.503 119.400 119.914 -0.019 0.000 2.379 26 V HA -0.179 3.955 4.120 0.022 0.000 0.245 26 V C 2.013 178.110 176.094 0.004 0.000 1.044 26 V CA 1.726 64.021 62.300 -0.009 0.000 1.036 26 V CB -0.739 31.084 31.823 0.001 0.000 0.664 26 V HN 0.396 nan 8.190 nan 0.000 0.453 27 D N -0.465 119.939 120.400 0.008 0.000 2.269 27 D HA -0.120 4.533 4.640 0.022 0.000 0.208 27 D C 1.937 178.243 176.300 0.011 0.000 0.963 27 D CA 1.026 55.033 54.000 0.013 0.000 0.864 27 D CB 0.076 40.885 40.800 0.015 0.000 0.936 27 D HN 0.372 nan 8.370 nan 0.000 0.505 28 M N 0.164 119.764 119.600 0.000 0.000 2.287 28 M HA 0.040 4.534 4.480 0.022 0.000 0.266 28 M C 1.845 178.138 176.300 -0.012 0.000 1.079 28 M CA 0.991 56.287 55.300 -0.007 0.000 1.146 28 M CB -0.161 32.428 32.600 -0.019 0.000 1.374 28 M HN -0.123 nan 8.290 nan 0.000 0.435 29 L N 0.093 121.301 121.223 -0.027 0.000 2.056 29 L HA -0.168 4.185 4.340 0.022 0.000 0.207 29 L C 2.798 179.719 176.870 0.085 0.000 1.078 29 L CA 1.688 56.509 54.840 -0.031 0.000 0.749 29 L CB -1.222 40.802 42.059 -0.059 0.000 0.901 29 L HN 0.370 nan 8.230 nan 0.000 0.433 30 K N 0.088 120.528 120.400 0.066 0.000 2.103 30 K HA -0.243 4.090 4.320 0.022 0.000 0.207 30 K C 1.857 178.499 176.600 0.070 0.000 1.048 30 K CA 1.846 58.178 56.287 0.074 0.000 0.930 30 K CB -0.993 31.533 32.500 0.044 0.000 0.716 30 K HN 0.502 nan 8.250 nan 0.000 0.444 31 Q N -0.291 119.541 119.800 0.053 0.000 2.291 31 Q HA -0.086 4.267 4.340 0.022 0.000 0.206 31 Q C 1.183 177.222 176.000 0.065 0.000 0.976 31 Q CA 1.095 56.926 55.803 0.046 0.000 0.875 31 Q CB 0.183 28.939 28.738 0.030 0.000 0.927 31 Q HN 0.600 nan 8.270 nan 0.000 0.450 32 D N -0.923 119.541 120.400 0.107 0.000 2.358 32 D HA 0.067 4.720 4.640 0.022 0.000 0.224 32 D C 0.410 176.833 176.300 0.205 0.000 1.123 32 D CA 0.301 54.398 54.000 0.161 0.000 0.833 32 D CB 0.256 41.172 40.800 0.193 0.000 0.946 32 D HN 0.346 nan 8.370 nan 0.000 0.505 33 G N 1.201 110.076 108.800 0.126 0.000 2.176 33 G HA2 -0.316 3.657 3.960 0.022 0.000 0.252 33 G HA3 -0.316 3.657 3.960 0.022 0.000 0.252 33 G C -0.204 174.697 174.900 0.002 0.000 1.024 33 G CA -0.049 45.078 45.100 0.046 0.000 0.755 33 G HN 0.367 nan 8.290 nan 0.000 0.507 34 Y N -0.043 120.253 120.300 -0.006 0.000 2.404 34 Y HA 0.517 5.081 4.550 0.023 0.000 0.344 34 Y C 0.739 176.634 175.900 -0.007 0.000 0.970 34 Y CA -0.884 57.211 58.100 -0.007 0.000 1.180 34 Y CB 1.351 39.806 38.460 -0.007 0.000 1.138 34 Y HN 0.100 nan 8.280 nan 0.000 0.510 35 K N 3.287 123.720 120.400 0.055 0.000 2.349 35 K HA 0.513 4.846 4.320 0.022 0.000 0.289 35 K C -1.333 175.304 176.600 0.061 0.000 1.064 35 K CA -0.124 56.187 56.287 0.041 0.000 0.947 35 K CB 0.400 32.898 32.500 -0.002 0.000 1.007 35 K HN 0.484 nan 8.250 nan 0.000 0.478 36 V N 2.980 122.929 119.914 0.058 0.000 3.216 36 V HA 0.607 4.740 4.120 0.022 0.000 0.302 36 V C -1.207 174.904 176.094 0.029 0.000 1.286 36 V CA -0.262 62.068 62.300 0.049 0.000 1.048 36 V CB 2.380 34.242 31.823 0.064 0.000 1.081 36 V HN 0.986 nan 8.190 nan 0.000 0.442 37 T N 1.115 115.682 114.554 0.021 0.000 2.943 37 T HA 0.485 4.848 4.350 0.022 0.000 0.284 37 T C 0.368 175.074 174.700 0.009 0.000 1.015 37 T CA -0.360 61.748 62.100 0.013 0.000 1.042 37 T CB 1.685 70.559 68.868 0.010 0.000 1.055 37 T HN 0.648 nan 8.240 nan 0.000 0.500 38 Q N 0.815 120.619 119.800 0.007 0.000 2.437 38 Q HA 0.218 4.572 4.340 0.022 0.000 0.210 38 Q C 2.036 178.036 176.000 0.001 0.000 0.972 38 Q CA 1.238 57.043 55.803 0.004 0.000 0.903 38 Q CB -0.425 28.317 28.738 0.007 0.000 0.967 38 Q HN 0.876 nan 8.270 nan 0.000 0.486 39 A N -0.957 121.864 122.820 0.002 0.000 2.169 39 A HA 0.059 4.393 4.320 0.022 0.000 0.210 39 A C 1.823 179.406 177.584 -0.002 0.000 1.168 39 A CA 0.772 52.809 52.037 -0.000 0.000 0.813 39 A CB 0.063 19.065 19.000 0.002 0.000 0.861 39 A HN 0.268 nan 8.150 nan 0.000 0.481 40 T N -0.442 114.113 114.554 0.001 0.000 2.852 40 T HA -0.050 4.313 4.350 0.022 0.000 0.256 40 T C 1.898 176.595 174.700 -0.006 0.000 1.038 40 T CA 1.431 63.534 62.100 0.004 0.000 1.141 40 T CB -0.315 68.561 68.868 0.015 0.000 0.869 40 T HN 0.095 nan 8.240 nan 0.000 0.439 41 V N 2.981 122.886 119.914 -0.016 0.000 2.332 41 V HA -0.216 3.918 4.120 0.022 0.000 0.248 41 V C 2.861 178.912 176.094 -0.071 0.000 1.055 41 V CA 2.113 64.385 62.300 -0.047 0.000 1.038 41 V CB -1.209 30.582 31.823 -0.053 0.000 0.651 41 V HN 0.669 nan 8.190 nan 0.000 0.450 42 S N 0.367 116.038 115.700 -0.048 0.000 2.400 42 S HA -0.306 4.177 4.470 0.022 0.000 0.232 42 S C 2.052 176.619 174.600 -0.055 0.000 1.025 42 S CA 1.898 60.071 58.200 -0.046 0.000 0.993 42 S CB -0.499 62.690 63.200 -0.019 0.000 0.808 42 S HN 0.643 nan 8.310 nan 0.000 0.478 43 R N 1.202 121.675 120.500 -0.046 0.000 2.066 43 R HA -0.040 4.313 4.340 0.022 0.000 0.224 43 R C 1.595 177.845 176.300 -0.084 0.000 1.122 43 R CA 1.366 57.438 56.100 -0.047 0.000 0.974 43 R CB -0.355 29.935 30.300 -0.017 0.000 0.871 43 R HN 0.370 nan 8.270 nan 0.000 0.435 44 D N 0.973 121.327 120.400 -0.077 0.000 2.133 44 D HA -0.209 4.444 4.640 0.022 0.000 0.195 44 D C 1.949 178.079 176.300 -0.283 0.000 0.997 44 D CA 1.493 55.400 54.000 -0.156 0.000 0.840 44 D CB -0.195 40.556 40.800 -0.081 0.000 0.947 44 D HN 0.346 nan 8.370 nan 0.000 0.452 45 I N 1.152 121.582 120.570 -0.234 0.000 2.264 45 I HA -0.300 3.884 4.170 0.022 0.000 0.248 45 I C 2.846 178.833 176.117 -0.216 0.000 1.111 45 I CA 1.798 62.937 61.300 -0.267 0.000 1.382 45 I CB -0.367 37.473 38.000 -0.267 0.000 1.060 45 I HN 0.051 nan 8.210 nan 0.000 0.418 46 K N 0.816 121.111 120.400 -0.176 0.000 2.103 46 K HA -0.133 4.200 4.320 0.022 0.000 0.204 46 K C 1.785 178.197 176.600 -0.313 0.000 1.052 46 K CA 1.380 57.569 56.287 -0.162 0.000 0.945 46 K CB -0.874 31.568 32.500 -0.096 0.000 0.722 46 K HN 0.508 nan 8.250 nan 0.000 0.443 47 E N 0.412 120.417 120.200 -0.325 0.000 2.106 47 E HA -0.011 4.352 4.350 0.022 0.000 0.192 47 E C 1.897 178.156 176.600 -0.567 0.000 0.984 47 E CA 1.047 57.202 56.400 -0.409 0.000 0.806 47 E CB -0.146 29.400 29.700 -0.257 0.000 0.750 47 E HN 0.461 nan 8.360 nan 0.000 0.458 48 L N 0.475 121.409 121.223 -0.481 0.000 2.599 48 L HA 0.010 4.363 4.340 0.022 0.000 0.230 48 L C 0.074 176.835 176.870 -0.182 0.000 1.141 48 L CA 0.123 54.755 54.840 -0.346 0.000 0.877 48 L CB -0.453 41.407 42.059 -0.331 0.000 1.009 48 L HN 0.266 nan 8.230 nan 0.000 0.447 49 H N -1.066 117.934 119.070 -0.117 0.000 2.820 49 H HA -0.147 4.422 4.556 0.022 0.000 0.295 49 H C 0.484 175.747 175.328 -0.107 0.000 1.187 49 H CA 0.353 56.349 56.048 -0.087 0.000 1.144 49 H CB -2.041 27.684 29.762 -0.062 0.000 1.354 49 H HN 0.277 nan 8.280 nan 0.000 0.395 50 L N 0.409 121.605 121.223 -0.044 0.000 2.506 50 L HA 0.131 4.484 4.340 0.022 0.000 0.281 50 L C 1.470 178.335 176.870 -0.009 0.000 1.228 50 L CA 0.547 55.364 54.840 -0.038 0.000 0.850 50 L CB 0.444 42.447 42.059 -0.094 0.000 1.110 50 L HN 0.120 nan 8.230 nan 0.000 0.496 51 V N 0.334 120.197 119.914 -0.086 0.000 3.145 51 V HA 0.662 4.795 4.120 0.022 0.000 0.311 51 V C -0.738 175.277 176.094 -0.133 0.000 1.238 51 V CA -1.088 61.063 62.300 -0.248 0.000 1.066 51 V CB 2.039 33.328 31.823 -0.889 0.000 1.144 51 V HN 0.714 nan 8.190 nan 0.000 0.465 52 K N 0.606 120.901 120.400 -0.175 0.000 2.345 52 K HA 0.770 5.103 4.320 0.022 0.000 0.255 52 K C -1.045 175.606 176.600 0.085 0.000 0.934 52 K CA -0.491 55.728 56.287 -0.112 0.000 0.801 52 K CB 1.919 34.282 32.500 -0.229 0.000 1.137 52 K HN 1.202 nan 8.250 nan 0.000 0.424 53 V N 1.105 121.112 119.914 0.155 0.000 2.914 53 V HA 0.719 4.853 4.120 0.022 0.000 0.314 53 V C -2.790 173.428 176.094 0.207 0.000 1.084 53 V CA -2.904 59.544 62.300 0.247 0.000 0.963 53 V CB 1.507 33.422 31.823 0.154 0.000 1.025 53 V HN 0.651 nan 8.190 nan 0.000 0.432 54 P HA 0.362 nan 4.420 nan 0.000 0.269 54 P C -0.300 176.882 177.300 -0.197 0.000 1.215 54 P CA 0.387 63.257 63.100 -0.382 0.000 0.780 54 P CB 0.488 31.970 31.700 -0.363 0.000 0.898 55 T N 1.230 115.641 114.554 -0.238 0.000 2.940 55 T HA 0.205 4.568 4.350 0.022 0.000 0.288 55 T C 1.221 175.850 174.700 -0.118 0.000 1.045 55 T CA -0.421 61.605 62.100 -0.124 0.000 1.018 55 T CB 0.869 69.685 68.868 -0.087 0.000 1.151 55 T HN 0.226 nan 8.240 nan 0.000 0.529 56 N N 1.252 119.907 118.700 -0.074 0.000 2.000 56 N HA -0.097 4.656 4.740 0.022 0.000 0.198 56 N C 0.450 175.920 175.510 -0.066 0.000 1.057 56 N CA 1.351 54.364 53.050 -0.061 0.000 0.858 56 N CB -0.090 38.373 38.487 -0.040 0.000 1.057 56 N HN 0.496 nan 8.380 nan 0.000 0.423 57 N N -0.327 118.340 118.700 -0.056 0.000 2.491 57 N HA 0.529 5.282 4.740 0.022 0.000 0.274 57 N C -0.295 175.186 175.510 -0.048 0.000 1.023 57 N CA 0.349 53.369 53.050 -0.049 0.000 0.902 57 N CB 1.238 39.706 38.487 -0.032 0.000 1.267 57 N HN 0.392 nan 8.380 nan 0.000 0.503 58 G N 1.122 109.887 108.800 -0.058 0.000 2.250 58 G HA2 -0.069 3.904 3.960 0.022 0.000 0.196 58 G HA3 -0.069 3.904 3.960 0.022 0.000 0.196 58 G C -1.034 173.829 174.900 -0.062 0.000 1.308 58 G CA -0.347 44.727 45.100 -0.042 0.000 1.207 58 G HN 0.572 nan 8.290 nan 0.000 0.505 59 S N -0.617 115.068 115.700 -0.025 0.000 2.719 59 S HA 0.767 5.250 4.470 0.022 0.000 0.285 59 S C -0.238 174.351 174.600 -0.019 0.000 1.137 59 S CA -0.418 57.800 58.200 0.031 0.000 1.012 59 S CB 0.620 63.884 63.200 0.107 0.000 1.134 59 S HN 0.495 nan 8.310 nan 0.000 0.544 60 Y N 1.639 121.911 120.300 -0.046 0.000 2.230 60 Y HA 0.449 5.007 4.550 0.014 0.000 0.354 60 Y C 0.863 176.712 175.900 -0.085 0.000 1.343 60 Y CA -0.494 57.571 58.100 -0.058 0.000 1.693 60 Y CB 0.374 38.791 38.460 -0.071 0.000 1.553 60 Y HN 0.596 nan 8.280 nan 0.000 0.599 61 K N -1.429 119.018 120.400 0.079 0.000 2.466 61 K HA 0.513 4.847 4.320 0.022 0.000 0.277 61 K C -2.131 174.436 176.600 -0.054 0.000 1.039 61 K CA -1.070 55.214 56.287 -0.005 0.000 0.904 61 K CB 0.973 33.492 32.500 0.033 0.000 1.506 61 K HN 0.368 nan 8.250 nan 0.000 0.441 62 Y N 0.238 120.542 120.300 0.008 0.000 2.310 62 Y HA 0.544 5.097 4.550 0.005 0.000 0.326 62 Y C 0.437 176.316 175.900 -0.035 0.000 1.151 62 Y CA 0.376 58.460 58.100 -0.026 0.000 1.195 62 Y CB 1.908 40.346 38.460 -0.037 0.000 1.210 62 Y HN 0.757 nan 8.280 nan 0.000 0.483 63 S N 1.981 117.772 115.700 0.152 0.000 2.661 63 S HA 0.619 5.102 4.470 0.022 0.000 0.268 63 S C -1.752 172.843 174.600 -0.010 0.000 1.162 63 S CA -0.676 57.553 58.200 0.049 0.000 0.817 63 S CB 0.455 63.675 63.200 0.033 0.000 1.141 63 S HN 0.421 nan 8.310 nan 0.000 0.477 64 L N 2.166 123.376 121.223 -0.023 0.000 2.439 64 L HA 0.502 4.855 4.340 0.022 0.000 0.259 64 L C -1.560 175.270 176.870 -0.067 0.000 1.129 64 L CA -1.625 53.190 54.840 -0.042 0.000 0.803 64 L CB 0.528 42.579 42.059 -0.014 0.000 1.161 64 L HN 0.498 nan 8.230 nan 0.000 0.462 65 P HA -0.190 nan 4.420 nan 0.000 0.216 65 P C 1.028 178.400 177.300 0.119 0.000 1.153 65 P CA 1.649 64.736 63.100 -0.023 0.000 0.858 65 P CB 0.131 31.839 31.700 0.014 0.000 0.789 66 A N -0.828 122.035 122.820 0.073 0.000 2.178 66 A HA -0.138 4.195 4.320 0.022 0.000 0.218 66 A C 1.215 178.851 177.584 0.086 0.000 1.157 66 A CA 0.561 52.644 52.037 0.077 0.000 0.689 66 A CB -1.358 17.669 19.000 0.046 0.000 0.787 66 A HN 0.135 nan 8.150 nan 0.000 0.465 67 D N -0.020 120.436 120.400 0.093 0.000 2.525 67 D HA -0.023 4.630 4.640 0.022 0.000 0.235 67 D C 0.840 177.213 176.300 0.121 0.000 1.137 67 D CA 0.389 54.444 54.000 0.093 0.000 0.868 67 D CB 0.544 41.398 40.800 0.090 0.000 1.180 67 D HN 0.475 nan 8.370 nan 0.000 0.465 68 Q N 2.667 122.510 119.800 0.072 0.000 2.297 68 Q HA -0.067 4.287 4.340 0.022 0.000 0.204 68 Q C 1.456 177.484 176.000 0.047 0.000 0.962 68 Q CA 0.678 56.508 55.803 0.046 0.000 0.879 68 Q CB 0.303 29.049 28.738 0.013 0.000 0.947 68 Q HN 0.384 nan 8.270 nan 0.000 0.462 69 R N -0.359 120.187 120.500 0.077 0.000 2.313 69 R HA 0.046 4.399 4.340 0.022 0.000 0.199 69 R C -0.252 176.139 176.300 0.153 0.000 0.958 69 R CA 0.018 56.164 56.100 0.077 0.000 1.047 69 R CB 0.208 30.547 30.300 0.066 0.000 0.955 69 R HN 0.022 nan 8.270 nan 0.000 0.481 70 F N 1.599 121.556 119.950 0.013 0.000 2.375 70 F HA 0.237 4.778 4.527 0.024 0.000 0.361 70 F C -0.109 175.697 175.800 0.011 0.000 1.117 70 F CA -1.267 56.746 58.000 0.022 0.000 1.037 70 F CB 0.333 39.349 39.000 0.027 0.000 1.192 70 F HN 0.038 nan 8.300 nan 0.000 0.452 71 N N 5.248 123.599 118.700 -0.581 0.000 2.671 71 N HA -0.173 4.580 4.740 0.022 0.000 0.261 71 N C -2.274 173.093 175.510 -0.239 0.000 1.053 71 N CA -0.047 52.702 53.050 -0.502 0.000 0.732 71 N CB -0.162 37.859 38.487 -0.776 0.000 0.887 71 N HN 0.418 nan 8.380 nan 0.000 0.546 72 P HA -0.167 nan 4.420 nan 0.000 0.214 72 P C 1.609 178.844 177.300 -0.108 0.000 1.163 72 P CA 0.572 63.605 63.100 -0.111 0.000 0.883 72 P CB 0.199 31.826 31.700 -0.121 0.000 0.788 73 L N -0.503 120.661 121.223 -0.098 0.000 2.042 73 L HA -0.171 4.182 4.340 0.022 0.000 0.210 73 L C 2.459 179.301 176.870 -0.047 0.000 1.076 73 L CA 2.036 56.846 54.840 -0.050 0.000 0.749 73 L CB -1.510 40.556 42.059 0.011 0.000 0.893 73 L HN -0.076 nan 8.230 nan 0.000 0.432 74 S N -1.220 114.432 115.700 -0.080 0.000 2.399 74 S HA -0.205 4.278 4.470 0.022 0.000 0.231 74 S C 2.050 176.616 174.600 -0.056 0.000 1.022 74 S CA 1.505 59.659 58.200 -0.077 0.000 0.983 74 S CB -0.159 62.964 63.200 -0.129 0.000 0.803 74 S HN 0.529 nan 8.310 nan 0.000 0.480 75 K N 0.174 120.537 120.400 -0.061 0.000 2.076 75 K HA 0.064 4.397 4.320 0.022 0.000 0.204 75 K C 2.019 178.605 176.600 -0.024 0.000 1.051 75 K CA 0.976 57.243 56.287 -0.033 0.000 0.949 75 K CB -0.340 32.144 32.500 -0.027 0.000 0.726 75 K HN 0.279 nan 8.250 nan 0.000 0.443 76 L N 2.191 123.392 121.223 -0.036 0.000 2.079 76 L HA -0.183 4.170 4.340 0.022 0.000 0.210 76 L C 2.157 179.025 176.870 -0.003 0.000 1.081 76 L CA 1.808 56.633 54.840 -0.026 0.000 0.752 76 L CB -0.273 41.757 42.059 -0.049 0.000 0.896 76 L HN 0.020 nan 8.230 nan 0.000 0.433 77 K N -0.779 119.617 120.400 -0.007 0.000 2.025 77 K HA -0.195 4.138 4.320 0.022 0.000 0.207 77 K C 2.368 178.968 176.600 -0.001 0.000 1.049 77 K CA 1.742 58.026 56.287 -0.004 0.000 0.933 77 K CB -0.091 32.404 32.500 -0.009 0.000 0.714 77 K HN 0.336 nan 8.250 nan 0.000 0.438 78 R N 0.650 121.149 120.500 -0.002 0.000 2.083 78 R HA -0.046 4.307 4.340 0.022 0.000 0.237 78 R C 2.371 178.681 176.300 0.017 0.000 1.137 78 R CA 1.878 57.981 56.100 0.005 0.000 0.951 78 R CB -1.698 28.605 30.300 0.003 0.000 0.851 78 R HN 0.495 nan 8.270 nan 0.000 0.434 79 A N 0.852 123.683 122.820 0.018 0.000 1.883 79 A HA -0.005 4.328 4.320 0.022 0.000 0.217 79 A C 2.528 180.144 177.584 0.053 0.000 1.186 79 A CA 1.542 53.597 52.037 0.030 0.000 0.624 79 A CB -0.380 18.634 19.000 0.022 0.000 0.822 79 A HN 0.473 nan 8.150 nan 0.000 0.444 80 L N -1.140 120.118 121.223 0.058 0.000 2.093 80 L HA -0.165 4.188 4.340 0.022 0.000 0.208 80 L C 2.713 179.649 176.870 0.110 0.000 1.085 80 L CA 1.305 56.207 54.840 0.103 0.000 0.755 80 L CB -0.422 41.674 42.059 0.062 0.000 0.904 80 L HN 0.434 nan 8.230 nan 0.000 0.435 81 M N -0.825 118.806 119.600 0.051 0.000 2.460 81 M HA -0.149 4.344 4.480 0.022 0.000 0.263 81 M C 0.927 177.267 176.300 0.066 0.000 1.071 81 M CA 1.120 56.447 55.300 0.045 0.000 1.096 81 M CB -0.290 32.319 32.600 0.015 0.000 1.408 81 M HN 0.190 nan 8.290 nan 0.000 0.463 82 D N -0.145 120.295 120.400 0.067 0.000 2.379 82 D HA 0.146 4.799 4.640 0.022 0.000 0.218 82 D C 1.447 177.786 176.300 0.065 0.000 1.006 82 D CA 0.724 54.758 54.000 0.056 0.000 0.893 82 D CB 0.346 41.169 40.800 0.038 0.000 1.019 82 D HN 0.272 nan 8.370 nan 0.000 0.503 83 A N -0.232 122.639 122.820 0.085 0.000 2.508 83 A HA 0.195 4.529 4.320 0.022 0.000 0.250 83 A C 0.328 177.964 177.584 0.086 0.000 1.208 83 A CA -0.531 51.546 52.037 0.067 0.000 0.960 83 A CB -0.213 18.814 19.000 0.044 0.000 1.099 83 A HN 0.099 nan 8.150 nan 0.000 0.542 84 F N 0.430 120.385 119.950 0.007 0.000 2.602 84 F HA 0.256 4.796 4.527 0.022 0.000 0.367 84 F C 0.959 176.764 175.800 0.008 0.000 1.126 84 F CA 1.100 59.106 58.000 0.009 0.000 1.321 84 F CB 0.967 39.973 39.000 0.011 0.000 1.094 84 F HN -0.099 nan 8.300 nan 0.000 0.594 85 V N 3.345 122.673 119.914 -0.977 0.000 3.229 85 V HA 0.232 4.365 4.120 0.022 0.000 0.239 85 V C -0.336 175.242 176.094 -0.860 0.000 1.390 85 V CA 0.133 62.040 62.300 -0.656 0.000 1.231 85 V CB 0.238 31.866 31.823 -0.326 0.000 1.025 85 V HN 0.753 nan 8.190 nan 0.000 0.461 86 K N -0.122 119.587 120.400 -1.151 0.000 2.622 86 K HA 0.518 4.851 4.320 0.022 0.000 0.273 86 K C -2.390 174.044 176.600 -0.277 0.000 0.957 86 K CA -0.467 55.468 56.287 -0.587 0.000 0.861 86 K CB 2.796 35.150 32.500 -0.244 0.000 1.405 86 K HN 0.133 nan 8.250 nan 0.000 0.406 87 I N 1.856 122.478 120.570 0.085 0.000 2.686 87 I HA 0.537 4.721 4.170 0.022 0.000 0.295 87 I C -1.945 174.237 176.117 0.109 0.000 1.114 87 I CA -0.300 61.106 61.300 0.177 0.000 1.038 87 I CB 2.139 40.353 38.000 0.356 0.000 1.238 87 I HN 0.848 nan 8.210 nan 0.000 0.420 88 D N 3.651 124.096 120.400 0.076 0.000 2.654 88 D HA 0.608 5.261 4.640 0.022 0.000 0.231 88 D C -1.564 174.762 176.300 0.045 0.000 1.239 88 D CA -0.057 53.974 54.000 0.051 0.000 0.790 88 D CB 2.205 43.024 40.800 0.031 0.000 1.480 88 D HN 0.604 nan 8.370 nan 0.000 0.442 89 S N 0.574 116.294 115.700 0.033 0.000 2.661 89 S HA 1.036 5.519 4.470 0.022 0.000 0.285 89 S C -0.792 173.816 174.600 0.013 0.000 1.138 89 S CA -0.264 57.953 58.200 0.027 0.000 0.855 89 S CB 1.725 64.941 63.200 0.027 0.000 1.136 89 S HN 0.850 nan 8.310 nan 0.000 0.484 90 A N 1.008 123.833 122.820 0.008 0.000 3.065 90 A HA 0.840 5.174 4.320 0.022 0.000 0.293 90 A C 1.198 178.758 177.584 -0.039 0.000 1.213 90 A CA 0.022 52.054 52.037 -0.008 0.000 0.667 90 A CB -0.151 18.852 19.000 0.006 0.000 1.412 90 A HN 1.811 nan 8.150 nan 0.000 0.601 91 S N 0.519 116.179 115.700 -0.067 0.000 2.470 91 S HA -0.325 4.158 4.470 0.022 0.000 0.255 91 S C 1.156 175.576 174.600 -0.299 0.000 1.058 91 S CA 2.275 60.354 58.200 -0.201 0.000 1.310 91 S CB -1.050 62.054 63.200 -0.159 0.000 1.222 91 S HN 0.768 nan 8.310 nan 0.000 0.431 92 H N 1.685 120.764 119.070 0.014 0.000 2.755 92 H HA 0.433 5.002 4.556 0.022 0.000 0.273 92 H C 0.747 176.088 175.328 0.022 0.000 1.055 92 H CA 0.387 56.445 56.048 0.017 0.000 1.191 92 H CB 0.067 29.838 29.762 0.016 0.000 1.536 92 H HN 0.624 nan 8.280 nan 0.000 0.529 93 M N 0.147 119.816 119.600 0.115 0.000 2.644 93 M HA 0.575 5.068 4.480 0.022 0.000 0.316 93 M C -1.153 175.182 176.300 0.059 0.000 1.200 93 M CA -0.754 54.596 55.300 0.084 0.000 0.944 93 M CB 2.744 35.389 32.600 0.073 0.000 1.691 93 M HN -0.196 nan 8.290 nan 0.000 0.471 94 I N 1.810 122.417 120.570 0.061 0.000 2.534 94 I HA 0.415 4.598 4.170 0.022 0.000 0.288 94 I C -1.191 174.960 176.117 0.056 0.000 1.077 94 I CA -1.047 60.289 61.300 0.060 0.000 1.051 94 I CB 2.490 40.535 38.000 0.075 0.000 1.234 94 I HN 0.491 nan 8.210 nan 0.000 0.425 95 V N 6.758 126.701 119.914 0.048 0.000 2.311 95 V HA 0.299 4.433 4.120 0.022 0.000 0.275 95 V C -0.320 175.798 176.094 0.039 0.000 1.022 95 V CA -0.544 61.778 62.300 0.036 0.000 0.830 95 V CB 1.503 33.339 31.823 0.021 0.000 1.012 95 V HN 0.401 nan 8.190 nan 0.000 0.452 96 L N 6.719 127.969 121.223 0.044 0.000 2.265 96 L HA 0.527 4.880 4.340 0.022 0.000 0.289 96 L C -0.028 176.836 176.870 -0.010 0.000 1.033 96 L CA 0.155 55.025 54.840 0.049 0.000 0.814 96 L CB 0.800 42.916 42.059 0.095 0.000 1.203 96 L HN 0.487 nan 8.230 nan 0.000 0.423 97 K N 3.602 123.950 120.400 -0.086 0.000 2.159 97 K HA 0.654 4.988 4.320 0.022 0.000 0.266 97 K C -0.248 176.247 176.600 -0.176 0.000 0.975 97 K CA -0.501 55.714 56.287 -0.121 0.000 0.865 97 K CB 1.602 34.018 32.500 -0.141 0.000 1.087 97 K HN 0.801 nan 8.250 nan 0.000 0.446 98 T N -1.410 113.082 114.554 -0.104 0.000 2.742 98 T HA 0.453 4.816 4.350 0.022 0.000 0.282 98 T C 0.170 174.832 174.700 -0.063 0.000 1.025 98 T CA -1.069 60.981 62.100 -0.084 0.000 1.020 98 T CB 0.773 69.629 68.868 -0.019 0.000 1.317 98 T HN 0.194 nan 8.240 nan 0.000 0.538 99 M N 1.251 120.829 119.600 -0.037 0.000 2.232 99 M HA 0.300 4.794 4.480 0.022 0.000 0.321 99 M C -2.331 173.958 176.300 -0.018 0.000 1.101 99 M CA -2.160 53.124 55.300 -0.026 0.000 1.181 99 M CB -0.638 31.956 32.600 -0.009 0.000 1.432 99 M HN 0.446 nan 8.290 nan 0.000 0.457 100 P HA 0.134 nan 4.420 nan 0.000 0.263 100 P C 0.578 177.874 177.300 -0.006 0.000 1.195 100 P CA 0.835 63.928 63.100 -0.012 0.000 0.762 100 P CB 0.290 31.983 31.700 -0.011 0.000 0.799 101 G N 3.290 112.087 108.800 -0.005 0.000 2.136 101 G HA2 -0.282 3.691 3.960 0.022 0.000 0.242 101 G HA3 -0.282 3.691 3.960 0.022 0.000 0.242 101 G C 0.736 175.636 174.900 0.001 0.000 0.989 101 G CA 0.086 45.185 45.100 -0.002 0.000 0.682 101 G HN 0.519 nan 8.290 nan 0.000 0.522 102 N N -0.429 118.271 118.700 0.001 0.000 2.197 102 N HA 0.486 5.239 4.740 0.022 0.000 0.201 102 N C 2.225 177.739 175.510 0.006 0.000 1.148 102 N CA 1.054 54.107 53.050 0.006 0.000 0.883 102 N CB 0.050 38.543 38.487 0.010 0.000 1.012 102 N HN 0.504 nan 8.380 nan 0.000 0.507 103 A N 1.083 123.904 122.820 0.002 0.000 1.845 103 A HA -0.193 4.140 4.320 0.022 0.000 0.215 103 A C 1.963 179.548 177.584 0.002 0.000 1.195 103 A CA 1.264 53.303 52.037 0.003 0.000 0.616 103 A CB -0.468 18.532 19.000 -0.001 0.000 0.832 103 A HN 0.113 nan 8.150 nan 0.000 0.443 104 Q N -0.333 119.467 119.800 -0.000 0.000 2.047 104 Q HA -0.293 4.060 4.340 0.022 0.000 0.211 104 Q C 2.449 178.446 176.000 -0.004 0.000 1.005 104 Q CA 2.121 57.922 55.803 -0.002 0.000 0.866 104 Q CB -1.163 27.573 28.738 -0.002 0.000 0.938 104 Q HN 0.672 nan 8.270 nan 0.000 0.414 105 A N 0.797 123.616 122.820 -0.002 0.000 1.883 105 A HA -0.181 4.152 4.320 0.022 0.000 0.217 105 A C 2.255 179.835 177.584 -0.008 0.000 1.186 105 A CA 1.607 53.643 52.037 -0.003 0.000 0.624 105 A CB -0.817 18.185 19.000 0.002 0.000 0.822 105 A HN 0.364 nan 8.150 nan 0.000 0.444 106 I N -0.386 120.183 120.570 -0.002 0.000 2.286 106 I HA -0.214 3.969 4.170 0.022 0.000 0.248 106 I C 2.676 178.782 176.117 -0.018 0.000 1.115 106 I CA 1.115 62.413 61.300 -0.004 0.000 1.392 106 I CB -0.681 37.329 38.000 0.017 0.000 1.065 106 I HN 0.416 nan 8.210 nan 0.000 0.418 107 G N 0.540 109.332 108.800 -0.013 0.000 2.418 107 G HA2 -0.218 3.755 3.960 0.022 0.000 0.217 107 G HA3 -0.218 3.755 3.960 0.022 0.000 0.217 107 G C 1.884 176.761 174.900 -0.038 0.000 1.158 107 G CA 0.795 45.883 45.100 -0.021 0.000 0.771 107 G HN 0.485 nan 8.290 nan 0.000 0.545 108 A N 0.299 123.100 122.820 -0.033 0.000 1.902 108 A HA 0.053 4.386 4.320 0.022 0.000 0.217 108 A C 2.364 179.911 177.584 -0.061 0.000 1.181 108 A CA 1.484 53.498 52.037 -0.039 0.000 0.623 108 A CB -0.436 18.549 19.000 -0.025 0.000 0.818 108 A HN 0.309 nan 8.150 nan 0.000 0.443 109 L N -0.634 120.551 121.223 -0.064 0.000 2.012 109 L HA -0.147 4.207 4.340 0.022 0.000 0.210 109 L C 2.697 179.473 176.870 -0.157 0.000 1.073 109 L CA 2.043 56.828 54.840 -0.090 0.000 0.748 109 L CB -0.568 41.447 42.059 -0.074 0.000 0.891 109 L HN 0.415 nan 8.230 nan 0.000 0.431 110 M N -1.421 118.079 119.600 -0.168 0.000 2.446 110 M HA -0.196 4.297 4.480 0.022 0.000 0.263 110 M C 1.475 177.618 176.300 -0.260 0.000 1.066 110 M CA 1.198 56.337 55.300 -0.269 0.000 1.087 110 M CB -0.425 32.066 32.600 -0.183 0.000 1.406 110 M HN 0.247 nan 8.290 nan 0.000 0.459 111 D N 0.077 120.381 120.400 -0.160 0.000 2.347 111 D HA -0.054 4.600 4.640 0.022 0.000 0.213 111 D C 1.267 177.488 176.300 -0.131 0.000 0.985 111 D CA 0.650 54.577 54.000 -0.122 0.000 0.879 111 D CB 0.138 40.895 40.800 -0.072 0.000 0.919 111 D HN 0.361 nan 8.370 nan 0.000 0.526 112 N N 0.057 118.662 118.700 -0.158 0.000 2.402 112 N HA 0.028 4.781 4.740 0.022 0.000 0.174 112 N C 2.061 177.460 175.510 -0.185 0.000 1.027 112 N CA 0.085 53.055 53.050 -0.134 0.000 0.891 112 N CB 0.094 38.519 38.487 -0.103 0.000 1.016 112 N HN 0.269 nan 8.380 nan 0.000 0.439 113 L N 0.834 121.860 121.223 -0.327 0.000 2.191 113 L HA -0.108 4.246 4.340 0.022 0.000 0.212 113 L C -0.020 176.619 176.870 -0.385 0.000 1.103 113 L CA 0.493 55.050 54.840 -0.471 0.000 0.769 113 L CB -0.704 40.736 42.059 -1.032 0.000 0.908 113 L HN 0.139 nan 8.230 nan 0.000 0.438 114 D N -0.482 119.739 120.400 -0.298 0.000 2.890 114 D HA -0.213 4.441 4.640 0.022 0.000 0.226 114 D C -0.738 175.589 176.300 0.045 0.000 1.207 114 D CA 0.290 54.225 54.000 -0.109 0.000 0.764 114 D CB -0.341 40.432 40.800 -0.045 0.000 0.948 114 D HN 0.074 nan 8.370 nan 0.000 0.404 115 W N 1.766 123.066 121.300 0.000 0.000 2.316 115 W HA 0.256 4.929 4.660 0.022 0.000 0.311 115 W C 1.450 177.970 176.519 0.003 0.000 1.217 115 W CA -0.927 56.419 57.345 0.001 0.000 1.199 115 W CB 0.485 29.946 29.460 0.002 0.000 1.202 115 W HN 0.157 nan 8.180 nan 0.000 0.528 116 D N 1.834 122.366 120.400 0.220 0.000 2.123 116 D HA -0.208 4.445 4.640 0.022 0.000 0.196 116 D C 1.352 177.717 176.300 0.108 0.000 0.992 116 D CA 1.784 55.857 54.000 0.121 0.000 0.833 116 D CB 0.091 40.937 40.800 0.077 0.000 0.954 116 D HN 0.508 nan 8.370 nan 0.000 0.455 117 E N -0.026 120.240 120.200 0.111 0.000 2.333 117 E HA -0.080 4.284 4.350 0.022 0.000 0.200 117 E C 0.715 177.381 176.600 0.109 0.000 1.010 117 E CA 0.538 56.989 56.400 0.086 0.000 0.841 117 E CB -0.032 29.699 29.700 0.052 0.000 0.757 117 E HN 0.341 nan 8.360 nan 0.000 0.508 118 M N 0.078 119.764 119.600 0.143 0.000 2.188 118 M HA 0.258 4.751 4.480 0.022 0.000 0.357 118 M C 0.698 177.043 176.300 0.074 0.000 1.204 118 M CA -0.025 55.346 55.300 0.118 0.000 1.095 118 M CB 1.259 33.943 32.600 0.139 0.000 1.604 118 M HN 0.067 nan 8.290 nan 0.000 0.464 119 M N 0.838 120.470 119.600 0.053 0.000 2.557 119 M HA 0.277 4.770 4.480 0.022 0.000 0.262 119 M C 0.860 177.173 176.300 0.022 0.000 1.168 119 M CA 0.413 55.731 55.300 0.030 0.000 1.194 119 M CB 0.569 33.178 32.600 0.014 0.000 1.311 119 M HN 0.845 nan 8.290 nan 0.000 0.489 120 G N -0.402 108.413 108.800 0.025 0.000 2.495 120 G HA2 0.481 4.454 3.960 0.022 0.000 0.294 120 G HA3 0.481 4.454 3.960 0.022 0.000 0.294 120 G C -1.492 173.420 174.900 0.019 0.000 1.397 120 G CA -0.456 44.653 45.100 0.015 0.000 0.790 120 G HN 0.141 nan 8.290 nan 0.000 0.486 121 T N -1.855 112.706 114.554 0.011 0.000 2.933 121 T HA 0.672 5.035 4.350 0.022 0.000 0.305 121 T C -1.133 173.571 174.700 0.008 0.000 1.092 121 T CA -0.749 61.359 62.100 0.013 0.000 1.008 121 T CB 1.892 70.765 68.868 0.009 0.000 1.102 121 T HN 0.549 nan 8.240 nan 0.000 0.469 122 I N 2.237 122.813 120.570 0.011 0.000 2.382 122 I HA 0.347 4.530 4.170 0.022 0.000 0.285 122 I C -0.173 175.948 176.117 0.006 0.000 1.007 122 I CA -0.855 60.450 61.300 0.007 0.000 1.142 122 I CB 0.797 38.802 38.000 0.008 0.000 1.289 122 I HN 0.842 nan 8.210 nan 0.000 0.453 123 C N 5.638 124.940 119.300 0.003 0.000 2.295 123 C HA 0.711 5.185 4.460 0.022 0.000 0.331 123 C C 1.295 176.286 174.990 0.000 0.000 1.280 123 C CA -0.385 58.634 59.018 0.002 0.000 1.746 123 C CB 0.473 28.213 27.740 -0.000 0.000 2.328 123 C HN 0.978 nan 8.230 nan 0.000 0.521 124 G N 1.287 110.086 108.800 -0.001 0.000 2.829 124 G HA2 0.131 4.104 3.960 0.022 0.000 0.173 124 G HA3 0.131 4.104 3.960 0.022 0.000 0.173 124 G C 0.724 175.622 174.900 -0.004 0.000 1.476 124 G CA 0.200 45.299 45.100 -0.002 0.000 1.072 124 G HN 0.693 nan 8.290 nan 0.000 0.577 125 D N -1.057 119.340 120.400 -0.006 0.000 2.338 125 D HA -0.042 4.611 4.640 0.022 0.000 0.208 125 D C 0.452 176.747 176.300 -0.009 0.000 0.997 125 D CA 1.134 55.130 54.000 -0.006 0.000 0.880 125 D CB 0.316 41.112 40.800 -0.006 0.000 0.980 125 D HN 0.366 nan 8.370 nan 0.000 0.509 126 D N -0.526 119.866 120.400 -0.013 0.000 2.602 126 D HA 0.060 4.713 4.640 0.022 0.000 0.265 126 D C -0.617 175.668 176.300 -0.025 0.000 1.454 126 D CA -0.143 53.844 54.000 -0.020 0.000 0.795 126 D CB 0.186 40.970 40.800 -0.026 0.000 1.140 126 D HN -0.155 nan 8.370 nan 0.000 0.486 127 T N 0.944 115.489 114.554 -0.015 0.000 2.952 127 T HA 0.549 4.912 4.350 0.022 0.000 0.305 127 T C -0.345 174.355 174.700 -0.001 0.000 1.064 127 T CA -0.491 61.601 62.100 -0.012 0.000 1.008 127 T CB 2.028 70.889 68.868 -0.012 0.000 1.078 127 T HN 0.032 nan 8.240 nan 0.000 0.459 128 I N 2.929 123.504 120.570 0.007 0.000 2.406 128 I HA 0.434 4.617 4.170 0.022 0.000 0.290 128 I C -0.657 175.475 176.117 0.024 0.000 0.999 128 I CA -0.892 60.418 61.300 0.016 0.000 1.124 128 I CB 1.940 39.955 38.000 0.024 0.000 1.289 128 I HN 0.325 nan 8.210 nan 0.000 0.441 129 L N 7.535 128.771 121.223 0.022 0.000 2.262 129 L HA 0.544 4.897 4.340 0.022 0.000 0.288 129 L C -0.673 176.218 176.870 0.036 0.000 1.035 129 L CA -0.539 54.318 54.840 0.028 0.000 0.820 129 L CB 0.837 42.910 42.059 0.022 0.000 1.204 129 L HN 0.556 nan 8.230 nan 0.000 0.424 130 I N 5.966 126.565 120.570 0.049 0.000 2.307 130 I HA 0.266 4.450 4.170 0.022 0.000 0.289 130 I C -0.122 176.035 176.117 0.067 0.000 1.021 130 I CA -0.565 60.771 61.300 0.060 0.000 1.224 130 I CB 1.431 39.479 38.000 0.080 0.000 1.376 130 I HN 0.364 nan 8.210 nan 0.000 0.470 131 I N 5.787 126.393 120.570 0.060 0.000 2.325 131 I HA 0.238 4.421 4.170 0.022 0.000 0.291 131 I C 0.184 176.347 176.117 0.077 0.000 1.019 131 I CA -0.132 61.207 61.300 0.064 0.000 1.302 131 I CB 0.902 38.923 38.000 0.036 0.000 1.401 131 I HN 0.576 nan 8.210 nan 0.000 0.485 132 C N 5.783 125.148 119.300 0.108 0.000 2.399 132 C HA 0.424 4.897 4.460 0.022 0.000 0.348 132 C C 2.031 177.100 174.990 0.133 0.000 1.183 132 C CA -0.608 58.478 59.018 0.113 0.000 2.023 132 C CB 1.958 29.765 27.740 0.111 0.000 2.361 132 C HN 0.833 nan 8.230 nan 0.000 0.521 133 R N 1.039 121.603 120.500 0.107 0.000 2.075 133 R HA -0.048 4.306 4.340 0.022 0.000 0.230 133 R C 1.039 177.479 176.300 0.233 0.000 1.140 133 R CA 2.023 58.183 56.100 0.100 0.000 0.928 133 R CB -0.288 30.052 30.300 0.066 0.000 0.834 133 R HN 0.959 nan 8.270 nan 0.000 0.429 134 T N -4.401 110.273 114.554 0.200 0.000 2.916 134 T HA 0.422 4.785 4.350 0.022 0.000 0.292 134 T C -2.262 172.459 174.700 0.035 0.000 1.064 134 T CA -2.162 60.047 62.100 0.180 0.000 1.011 134 T CB 2.149 71.067 68.868 0.083 0.000 1.152 134 T HN -0.142 nan 8.240 nan 0.000 0.510 135 P HA -0.084 nan 4.420 nan 0.000 0.217 135 P C 1.269 178.532 177.300 -0.061 0.000 1.148 135 P CA 1.036 64.048 63.100 -0.147 0.000 0.828 135 P CB 0.208 31.800 31.700 -0.179 0.000 0.783 136 E N -0.589 119.589 120.200 -0.037 0.000 2.072 136 E HA -0.166 4.198 4.350 0.022 0.000 0.190 136 E C 1.487 178.074 176.600 -0.021 0.000 0.982 136 E CA 0.873 57.257 56.400 -0.027 0.000 0.803 136 E CB -0.328 29.359 29.700 -0.021 0.000 0.755 136 E HN 0.120 nan 8.360 nan 0.000 0.453 137 D N 0.019 120.417 120.400 -0.003 0.000 2.182 137 D HA -0.131 4.522 4.640 0.022 0.000 0.201 137 D C 1.831 178.133 176.300 0.003 0.000 0.986 137 D CA 1.408 55.409 54.000 0.001 0.000 0.847 137 D CB -0.234 40.585 40.800 0.032 0.000 0.942 137 D HN 0.216 nan 8.370 nan 0.000 0.467 138 T N 1.460 116.022 114.554 0.012 0.000 2.652 138 T HA -0.142 4.221 4.350 0.022 0.000 0.267 138 T C 1.718 176.419 174.700 0.002 0.000 1.039 138 T CA 0.989 63.100 62.100 0.018 0.000 1.153 138 T CB -0.074 68.798 68.868 0.008 0.000 0.863 138 T HN 0.137 nan 8.240 nan 0.000 0.428 139 E N 0.750 120.941 120.200 -0.016 0.000 2.110 139 E HA -0.055 4.308 4.350 0.022 0.000 0.193 139 E C 2.550 179.125 176.600 -0.043 0.000 0.988 139 E CA 1.101 57.487 56.400 -0.024 0.000 0.804 139 E CB -0.809 28.874 29.700 -0.028 0.000 0.745 139 E HN 0.580 nan 8.360 nan 0.000 0.458 140 G N 1.196 109.961 108.800 -0.057 0.000 2.459 140 G HA2 -0.242 3.731 3.960 0.022 0.000 0.217 140 G HA3 -0.242 3.731 3.960 0.022 0.000 0.217 140 G C 1.849 176.663 174.900 -0.143 0.000 1.183 140 G CA 1.150 46.189 45.100 -0.102 0.000 0.776 140 G HN 0.208 nan 8.290 nan 0.000 0.552 141 V N 0.899 120.751 119.914 -0.104 0.000 2.358 141 V HA -0.133 4.000 4.120 0.022 0.000 0.246 141 V C 2.651 178.736 176.094 -0.015 0.000 1.047 141 V CA 2.181 64.429 62.300 -0.086 0.000 1.035 141 V CB -0.416 31.451 31.823 0.073 0.000 0.658 141 V HN 0.443 nan 8.190 nan 0.000 0.452 142 K N 0.415 120.818 120.400 0.005 0.000 2.103 142 K HA -0.218 4.115 4.320 0.022 0.000 0.207 142 K C 1.857 178.454 176.600 -0.007 0.000 1.048 142 K CA 2.055 58.355 56.287 0.023 0.000 0.930 142 K CB -0.237 32.275 32.500 0.020 0.000 0.716 142 K HN 0.631 nan 8.250 nan 0.000 0.444 143 N N -0.237 118.435 118.700 -0.045 0.000 2.216 143 N HA -0.081 4.672 4.740 0.022 0.000 0.183 143 N C 1.768 177.233 175.510 -0.076 0.000 1.017 143 N CA 0.578 53.592 53.050 -0.061 0.000 0.861 143 N CB 0.056 38.498 38.487 -0.075 0.000 0.986 143 N HN 0.144 nan 8.380 nan 0.000 0.428 144 R N 0.881 121.307 120.500 -0.123 0.000 2.081 144 R HA -0.038 4.315 4.340 0.022 0.000 0.235 144 R C 2.153 178.464 176.300 0.017 0.000 1.131 144 R CA 0.931 56.947 56.100 -0.139 0.000 0.960 144 R CB -0.365 29.662 30.300 -0.454 0.000 0.856 144 R HN 0.222 nan 8.270 nan 0.000 0.436 145 L N 0.539 121.807 121.223 0.075 0.000 2.046 145 L HA -0.178 4.175 4.340 0.022 0.000 0.208 145 L C 2.363 179.227 176.870 -0.010 0.000 1.077 145 L CA 1.158 56.056 54.840 0.096 0.000 0.747 145 L CB -0.412 41.719 42.059 0.120 0.000 0.896 145 L HN 0.208 nan 8.230 nan 0.000 0.432 146 L N -0.327 120.872 121.223 -0.039 0.000 2.131 146 L HA -0.206 4.147 4.340 0.022 0.000 0.210 146 L C 2.415 179.236 176.870 -0.081 0.000 1.092 146 L CA 1.037 55.823 54.840 -0.090 0.000 0.759 146 L CB -0.426 41.593 42.059 -0.066 0.000 0.903 146 L HN 0.347 nan 8.230 nan 0.000 0.435 147 E N 0.405 120.574 120.200 -0.051 0.000 2.515 147 E HA -0.144 4.219 4.350 0.022 0.000 0.201 147 E C 1.777 178.356 176.600 -0.036 0.000 1.071 147 E CA 0.382 56.757 56.400 -0.043 0.000 0.880 147 E CB 0.178 29.855 29.700 -0.038 0.000 0.828 147 E HN 0.554 nan 8.360 nan 0.000 0.540 148 L N 0.285 121.483 121.223 -0.041 0.000 2.664 148 L HA 0.226 4.579 4.340 0.022 0.000 0.233 148 L C 0.763 177.587 176.870 -0.076 0.000 1.113 148 L CA -0.201 54.617 54.840 -0.037 0.000 0.896 148 L CB 0.229 42.285 42.059 -0.006 0.000 1.163 148 L HN 0.046 nan 8.230 nan 0.000 0.497 149 L N 0.000 121.147 121.223 -0.127 0.000 2.949 149 L HA 0.000 4.353 4.340 0.022 0.000 0.249 149 L CA 0.000 54.737 54.840 -0.171 0.000 0.813 149 L CB 0.000 41.872 42.059 -0.312 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502