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 2cfx_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKLDQIDLNI IEELKKDSRL SMRELGRKIK LSPPSVTERV RQLESFGIIK DATA SEQUENCE QYTLEVDQKK LGLPVSCIVE ATVKNADYER FKSYIQTLPN IEFCYRIAGA DATA SEQUENCE ACYMLKINAE SLEAVEDFIN KTSPYAQTVT HVIFSEIDTK 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 0.000 176.110 176.300 -0.316 0.000 1.140 1 M CA 0.000 54.989 55.300 -0.519 0.000 0.988 1 M CB 0.000 32.045 32.600 -0.925 0.000 1.302 2 K N 3.174 123.463 120.400 -0.186 0.000 2.126 2 K HA 0.774 5.094 4.320 -0.000 0.000 0.257 2 K C -1.157 175.379 176.600 -0.106 0.000 1.007 2 K CA -0.224 55.990 56.287 -0.123 0.000 0.928 2 K CB 0.630 33.081 32.500 -0.082 0.000 1.013 2 K HN 0.582 nan 8.250 nan 0.000 0.473 3 L N 3.143 124.320 121.223 -0.077 0.000 2.280 3 L HA 0.266 4.606 4.340 -0.000 0.000 0.287 3 L C 0.623 177.470 176.870 -0.037 0.000 1.023 3 L CA -0.686 54.121 54.840 -0.055 0.000 0.819 3 L CB 1.496 43.527 42.059 -0.046 0.000 1.212 3 L HN 0.947 nan 8.230 nan 0.000 0.420 4 D N 1.553 121.936 120.400 -0.028 0.000 2.433 4 D HA 0.005 4.645 4.640 -0.000 0.000 0.255 4 D C 0.581 176.873 176.300 -0.013 0.000 1.226 4 D CA -0.532 53.456 54.000 -0.019 0.000 1.015 4 D CB 1.023 41.815 40.800 -0.014 0.000 1.091 4 D HN 0.386 nan 8.370 nan 0.000 0.527 5 Q N -0.646 119.148 119.800 -0.010 0.000 2.135 5 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 5 Q C 1.753 177.751 176.000 -0.003 0.000 0.981 5 Q CA 1.331 57.130 55.803 -0.007 0.000 0.856 5 Q CB -0.285 28.450 28.738 -0.006 0.000 0.902 5 Q HN 0.530 nan 8.270 nan 0.000 0.425 6 I N 0.936 121.505 120.570 -0.001 0.000 2.676 6 I HA -0.176 3.994 4.170 -0.000 0.000 0.259 6 I C 1.322 177.443 176.117 0.007 0.000 1.194 6 I CA 1.062 62.364 61.300 0.004 0.000 1.473 6 I CB -1.047 36.957 38.000 0.006 0.000 1.096 6 I HN 0.288 nan 8.210 nan 0.000 0.443 7 D N 0.974 121.376 120.400 0.003 0.000 2.084 7 D HA -0.101 4.538 4.640 -0.000 0.000 0.199 7 D C 2.251 178.553 176.300 0.004 0.000 0.981 7 D CA 0.947 54.950 54.000 0.006 0.000 0.841 7 D CB -0.236 40.563 40.800 -0.001 0.000 0.997 7 D HN 0.242 nan 8.370 nan 0.000 0.454 8 L N 1.343 122.564 121.223 -0.003 0.000 2.357 8 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 8 L C 1.939 178.809 176.870 0.000 0.000 1.123 8 L CA 0.754 55.592 54.840 -0.004 0.000 0.782 8 L CB -0.466 41.588 42.059 -0.009 0.000 0.910 8 L HN 0.048 nan 8.230 nan 0.000 0.442 9 N N -0.455 118.247 118.700 0.004 0.000 2.402 9 N HA 0.081 4.821 4.740 -0.000 0.000 0.174 9 N C 1.919 177.438 175.510 0.014 0.000 1.027 9 N CA 0.766 53.821 53.050 0.008 0.000 0.891 9 N CB 0.313 38.804 38.487 0.008 0.000 1.016 9 N HN 0.344 nan 8.380 nan 0.000 0.439 10 I N 1.043 121.624 120.570 0.018 0.000 2.233 10 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 10 I C 2.062 178.196 176.117 0.028 0.000 1.093 10 I CA 0.850 62.167 61.300 0.028 0.000 1.380 10 I CB -0.034 37.987 38.000 0.035 0.000 1.067 10 I HN -0.005 nan 8.210 nan 0.000 0.413 11 I N 1.146 121.726 120.570 0.016 0.000 2.394 11 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 11 I C 2.741 178.859 176.117 0.002 0.000 1.136 11 I CA 1.633 62.935 61.300 0.004 0.000 1.425 11 I CB -0.359 37.636 38.000 -0.007 0.000 1.079 11 I HN 0.297 nan 8.210 nan 0.000 0.425 12 E N 0.171 120.374 120.200 0.005 0.000 2.489 12 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 12 E C 1.730 178.337 176.600 0.012 0.000 1.057 12 E CA 0.588 56.990 56.400 0.005 0.000 0.866 12 E CB -0.215 29.486 29.700 0.002 0.000 0.916 12 E HN 0.607 nan 8.360 nan 0.000 0.500 13 E N -0.903 119.308 120.200 0.019 0.000 2.330 13 E HA 0.258 4.608 4.350 -0.000 0.000 0.200 13 E C 1.859 178.481 176.600 0.037 0.000 0.922 13 E CA -0.051 56.364 56.400 0.025 0.000 0.935 13 E CB 0.220 29.934 29.700 0.025 0.000 0.917 13 E HN 0.447 nan 8.360 nan 0.000 0.491 14 L N 0.635 121.887 121.223 0.048 0.000 2.156 14 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 14 L C 2.222 179.126 176.870 0.057 0.000 1.095 14 L CA 0.834 55.721 54.840 0.078 0.000 0.770 14 L CB -0.133 41.996 42.059 0.117 0.000 0.914 14 L HN 0.034 nan 8.230 nan 0.000 0.439 15 K N 0.547 120.961 120.400 0.023 0.000 2.281 15 K HA -0.210 4.110 4.320 -0.000 0.000 0.203 15 K C 2.313 178.926 176.600 0.021 0.000 1.046 15 K CA 1.652 57.945 56.287 0.010 0.000 0.938 15 K CB 0.012 32.511 32.500 -0.002 0.000 0.737 15 K HN 0.306 nan 8.250 nan 0.000 0.458 16 K N 0.375 120.791 120.400 0.027 0.000 2.244 16 K HA -0.011 4.309 4.320 -0.000 0.000 0.200 16 K C 0.283 176.902 176.600 0.032 0.000 1.052 16 K CA 1.017 57.319 56.287 0.026 0.000 0.980 16 K CB 0.389 32.902 32.500 0.021 0.000 0.838 16 K HN 0.103 nan 8.250 nan 0.000 0.481 17 D N -0.616 119.809 120.400 0.041 0.000 2.375 17 D HA 0.091 4.731 4.640 -0.000 0.000 0.241 17 D C 0.331 176.675 176.300 0.073 0.000 1.361 17 D CA 0.347 54.375 54.000 0.048 0.000 0.995 17 D CB 1.449 42.270 40.800 0.034 0.000 1.312 17 D HN 0.097 nan 8.370 nan 0.000 0.576 18 S N 3.054 118.816 115.700 0.104 0.000 2.607 18 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 18 S C 1.469 176.146 174.600 0.129 0.000 0.969 18 S CA 0.115 58.431 58.200 0.195 0.000 0.927 18 S CB 0.066 63.449 63.200 0.304 0.000 0.772 18 S HN 0.427 nan 8.310 nan 0.000 0.533 19 R N 0.524 121.059 120.500 0.058 0.000 2.153 19 R HA 0.243 4.582 4.340 -0.000 0.000 0.218 19 R C 0.150 176.443 176.300 -0.012 0.000 1.072 19 R CA 0.164 56.267 56.100 0.005 0.000 0.990 19 R CB -0.533 29.772 30.300 0.008 0.000 0.889 19 R HN 0.437 nan 8.270 nan 0.000 0.452 20 L N 2.473 123.703 121.223 0.011 0.000 2.615 20 L HA -0.071 4.269 4.340 -0.000 0.000 0.284 20 L C 0.836 177.699 176.870 -0.012 0.000 1.237 20 L CA -0.028 54.815 54.840 0.005 0.000 0.905 20 L CB -0.064 42.008 42.059 0.021 0.000 1.149 20 L HN 0.109 nan 8.230 nan 0.000 0.499 21 S N 3.143 118.833 115.700 -0.016 0.000 2.593 21 S HA 0.235 4.705 4.470 -0.000 0.000 0.269 21 S C 1.233 175.828 174.600 -0.008 0.000 1.334 21 S CA -0.876 57.311 58.200 -0.022 0.000 1.015 21 S CB 1.106 64.293 63.200 -0.021 0.000 0.912 21 S HN 0.568 nan 8.310 nan 0.000 0.541 22 M N 1.592 121.187 119.600 -0.009 0.000 2.108 22 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 22 M C 2.992 179.295 176.300 0.004 0.000 1.066 22 M CA 2.308 57.610 55.300 0.003 0.000 1.107 22 M CB -2.591 30.010 32.600 0.002 0.000 1.356 22 M HN 0.971 nan 8.290 nan 0.000 0.406 23 R N 1.431 121.931 120.500 -0.000 0.000 2.113 23 R HA -0.204 4.136 4.340 -0.000 0.000 0.244 23 R C 1.803 178.105 176.300 0.003 0.000 1.142 23 R CA 2.301 58.401 56.100 0.001 0.000 0.953 23 R CB -1.997 28.301 30.300 -0.002 0.000 0.860 23 R HN 0.783 nan 8.270 nan 0.000 0.438 24 E N -0.046 120.155 120.200 0.003 0.000 2.385 24 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 24 E C 1.950 178.556 176.600 0.010 0.000 1.013 24 E CA 0.472 56.876 56.400 0.005 0.000 0.866 24 E CB -0.015 29.687 29.700 0.004 0.000 0.832 24 E HN 0.341 nan 8.360 nan 0.000 0.500 25 L N 1.812 123.043 121.223 0.012 0.000 2.109 25 L HA 0.096 4.436 4.340 -0.000 0.000 0.207 25 L C 2.093 178.973 176.870 0.016 0.000 1.086 25 L CA 2.030 56.882 54.840 0.019 0.000 0.760 25 L CB -0.886 41.188 42.059 0.026 0.000 0.910 25 L HN 0.170 nan 8.230 nan 0.000 0.437 26 G N -0.706 108.102 108.800 0.013 0.000 2.545 26 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.217 26 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.217 26 G C 1.724 176.630 174.900 0.010 0.000 1.218 26 G CA 1.758 46.864 45.100 0.011 0.000 0.787 26 G HN 0.508 nan 8.290 nan 0.000 0.571 27 R N 0.044 120.549 120.500 0.008 0.000 2.261 27 R HA 0.028 4.368 4.340 -0.000 0.000 0.236 27 R C 2.564 178.869 176.300 0.008 0.000 1.141 27 R CA 2.769 58.874 56.100 0.007 0.000 1.001 27 R CB -1.396 28.907 30.300 0.006 0.000 0.866 27 R HN 0.725 nan 8.270 nan 0.000 0.468 28 K N 0.740 121.146 120.400 0.010 0.000 2.168 28 K HA 0.282 4.602 4.320 -0.000 0.000 0.201 28 K C 2.085 178.691 176.600 0.010 0.000 1.049 28 K CA 1.028 57.322 56.287 0.010 0.000 0.974 28 K CB -0.352 32.156 32.500 0.013 0.000 0.792 28 K HN 0.782 nan 8.250 nan 0.000 0.463 29 I N -3.367 117.210 120.570 0.011 0.000 3.419 29 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 29 I C 1.031 177.153 176.117 0.009 0.000 1.268 29 I CA 0.589 61.895 61.300 0.011 0.000 1.414 29 I CB -0.364 37.643 38.000 0.013 0.000 1.074 29 I HN 0.249 nan 8.210 nan 0.000 0.457 30 K N 1.318 121.723 120.400 0.008 0.000 3.851 30 K HA -0.059 4.261 4.320 -0.000 0.000 0.284 30 K C -0.885 175.720 176.600 0.007 0.000 1.048 30 K CA 1.377 57.668 56.287 0.007 0.000 0.862 30 K CB -2.564 29.940 32.500 0.006 0.000 1.439 30 K HN 0.643 nan 8.250 nan 0.000 0.446 31 L N -0.247 120.981 121.223 0.009 0.000 2.479 31 L HA 0.778 5.118 4.340 -0.000 0.000 0.255 31 L C 0.635 177.510 176.870 0.009 0.000 1.026 31 L CA -0.116 54.729 54.840 0.009 0.000 0.842 31 L CB 2.261 44.326 42.059 0.011 0.000 1.444 31 L HN 0.860 nan 8.230 nan 0.000 0.409 32 S N 2.035 117.740 115.700 0.009 0.000 2.510 32 S HA 0.291 4.761 4.470 -0.000 0.000 0.279 32 S C -1.946 172.659 174.600 0.009 0.000 1.284 32 S CA -0.748 57.456 58.200 0.008 0.000 1.059 32 S CB 1.028 64.232 63.200 0.007 0.000 0.901 32 S HN 0.527 nan 8.310 nan 0.000 0.491 33 P HA -0.168 nan 4.420 nan 0.000 0.222 33 P C -1.497 175.808 177.300 0.008 0.000 1.157 33 P CA 1.850 64.954 63.100 0.008 0.000 0.905 33 P CB -0.976 30.727 31.700 0.005 0.000 0.792 34 P HA 0.081 nan 4.420 nan 0.000 0.251 34 P C 1.396 178.704 177.300 0.013 0.000 1.223 34 P CA 0.995 64.100 63.100 0.009 0.000 0.796 34 P CB -0.120 31.584 31.700 0.007 0.000 1.068 35 S N -0.823 114.885 115.700 0.013 0.000 2.439 35 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 35 S C 1.830 176.442 174.600 0.020 0.000 1.029 35 S CA 0.393 58.602 58.200 0.016 0.000 0.946 35 S CB -0.926 62.282 63.200 0.014 0.000 0.797 35 S HN -0.155 nan 8.310 nan 0.000 0.504 36 V N 2.062 121.987 119.914 0.019 0.000 2.295 36 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 36 V C 2.973 179.085 176.094 0.030 0.000 1.049 36 V CA 2.317 64.631 62.300 0.024 0.000 1.024 36 V CB -1.158 30.678 31.823 0.022 0.000 0.648 36 V HN 0.825 nan 8.190 nan 0.000 0.447 37 T N -1.591 112.978 114.554 0.025 0.000 2.977 37 T HA -0.207 4.143 4.350 -0.000 0.000 0.271 37 T C 1.667 176.386 174.700 0.033 0.000 1.105 37 T CA 1.855 63.971 62.100 0.026 0.000 1.116 37 T CB -0.162 68.716 68.868 0.015 0.000 0.878 37 T HN 0.476 nan 8.240 nan 0.000 0.509 38 E N 0.978 121.198 120.200 0.033 0.000 2.122 38 E HA 0.107 4.457 4.350 -0.000 0.000 0.190 38 E C 2.414 179.046 176.600 0.053 0.000 0.977 38 E CA 0.782 57.205 56.400 0.039 0.000 0.820 38 E CB -0.161 29.560 29.700 0.034 0.000 0.770 38 E HN 0.593 nan 8.360 nan 0.000 0.462 39 R N -0.236 120.294 120.500 0.050 0.000 2.070 39 R HA -0.070 4.270 4.340 -0.000 0.000 0.233 39 R C 2.390 178.732 176.300 0.071 0.000 1.137 39 R CA 1.593 57.727 56.100 0.056 0.000 0.945 39 R CB -0.652 29.673 30.300 0.042 0.000 0.845 39 R HN 0.074 nan 8.270 nan 0.000 0.430 40 V N 1.172 121.127 119.914 0.068 0.000 2.392 40 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 40 V C 2.982 179.131 176.094 0.092 0.000 1.059 40 V CA 2.417 64.769 62.300 0.087 0.000 1.051 40 V CB -1.009 30.867 31.823 0.089 0.000 0.658 40 V HN 0.515 nan 8.190 nan 0.000 0.455 41 R N -0.461 120.082 120.500 0.072 0.000 2.096 41 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 41 R C 2.050 178.392 176.300 0.070 0.000 1.127 41 R CA 2.016 58.151 56.100 0.059 0.000 0.968 41 R CB -0.937 29.386 30.300 0.039 0.000 0.861 41 R HN 0.688 nan 8.270 nan 0.000 0.440 42 Q N -0.166 119.697 119.800 0.105 0.000 2.062 42 Q HA 0.102 4.442 4.340 -0.000 0.000 0.196 42 Q C 2.448 178.597 176.000 0.249 0.000 0.967 42 Q CA 1.232 57.148 55.803 0.189 0.000 0.832 42 Q CB -0.111 28.759 28.738 0.221 0.000 0.899 42 Q HN 0.568 nan 8.270 nan 0.000 0.442 43 L N 0.892 122.215 121.223 0.165 0.000 1.997 43 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 43 L C 2.155 179.097 176.870 0.119 0.000 1.074 43 L CA 1.702 56.621 54.840 0.132 0.000 0.763 43 L CB -0.605 41.502 42.059 0.079 0.000 0.890 43 L HN 0.291 nan 8.230 nan 0.000 0.434 44 E N -0.227 120.031 120.200 0.098 0.000 2.152 44 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 44 E C 2.276 178.900 176.600 0.040 0.000 0.983 44 E CA 1.347 57.791 56.400 0.074 0.000 0.818 44 E CB -0.119 29.645 29.700 0.107 0.000 0.758 44 E HN 0.613 nan 8.360 nan 0.000 0.467 45 S N 0.871 116.577 115.700 0.009 0.000 2.371 45 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 45 S C 1.758 176.245 174.600 -0.188 0.000 1.029 45 S CA 0.489 58.617 58.200 -0.121 0.000 0.978 45 S CB -0.607 62.462 63.200 -0.217 0.000 0.833 45 S HN 0.167 nan 8.310 nan 0.000 0.466 46 F N 2.578 122.534 119.950 0.009 0.000 2.771 46 F HA 0.293 4.820 4.527 -0.000 0.000 0.299 46 F C 2.003 177.803 175.800 0.001 0.000 1.177 46 F CA 0.460 58.463 58.000 0.004 0.000 1.450 46 F CB -0.398 38.604 39.000 0.003 0.000 1.114 46 F HN 0.475 nan 8.300 nan 0.000 0.587 47 G N 0.288 109.161 108.800 0.121 0.000 2.136 47 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.242 47 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.242 47 G C 0.914 175.848 174.900 0.057 0.000 0.989 47 G CA 0.449 45.590 45.100 0.068 0.000 0.682 47 G HN 0.418 nan 8.290 nan 0.000 0.522 48 I N 0.215 120.827 120.570 0.071 0.000 2.260 48 I HA 0.220 4.390 4.170 -0.000 0.000 0.237 48 I C 1.729 177.842 176.117 -0.008 0.000 1.075 48 I CA 0.552 61.873 61.300 0.035 0.000 1.376 48 I CB -0.046 37.980 38.000 0.043 0.000 1.107 48 I HN 0.202 nan 8.210 nan 0.000 0.420 49 I N 1.857 122.413 120.570 -0.024 0.000 2.517 49 I HA -0.065 4.105 4.170 -0.000 0.000 0.285 49 I C 1.082 177.136 176.117 -0.104 0.000 1.106 49 I CA 0.625 61.859 61.300 -0.110 0.000 1.402 49 I CB 0.500 38.411 38.000 -0.149 0.000 1.399 49 I HN 0.206 nan 8.210 nan 0.000 0.535 50 K N 4.467 124.793 120.400 -0.124 0.000 2.370 50 K HA 0.208 4.528 4.320 -0.000 0.000 0.194 50 K C 0.226 176.782 176.600 -0.074 0.000 1.070 50 K CA 0.233 56.479 56.287 -0.069 0.000 0.998 50 K CB 0.745 33.222 32.500 -0.039 0.000 0.911 50 K HN 0.579 nan 8.250 nan 0.000 0.533 51 Q N -0.504 119.198 119.800 -0.164 0.000 2.574 51 Q HA 0.156 4.496 4.340 -0.000 0.000 0.265 51 Q C -1.976 173.892 176.000 -0.221 0.000 0.975 51 Q CA -0.545 55.201 55.803 -0.096 0.000 0.923 51 Q CB 1.215 29.941 28.738 -0.021 0.000 1.518 51 Q HN 0.019 nan 8.270 nan 0.000 0.401 52 Y N 1.323 121.631 120.300 0.012 0.000 2.404 52 Y HA 0.445 4.995 4.550 -0.000 0.000 0.344 52 Y C 0.598 176.504 175.900 0.010 0.000 0.970 52 Y CA 0.041 58.148 58.100 0.011 0.000 1.180 52 Y CB 1.888 40.354 38.460 0.009 0.000 1.138 52 Y HN 0.493 nan 8.280 nan 0.000 0.510 53 T N 3.136 117.752 114.554 0.104 0.000 2.762 53 T HA 0.733 5.083 4.350 -0.000 0.000 0.272 53 T C -1.734 173.002 174.700 0.061 0.000 0.982 53 T CA -0.653 61.487 62.100 0.067 0.000 1.013 53 T CB 1.001 69.888 68.868 0.031 0.000 1.309 53 T HN 0.412 nan 8.240 nan 0.000 0.572 54 L N 1.217 122.466 121.223 0.043 0.000 2.431 54 L HA 0.593 4.933 4.340 -0.000 0.000 0.266 54 L C -0.803 176.084 176.870 0.029 0.000 0.978 54 L CA -0.376 54.486 54.840 0.037 0.000 0.822 54 L CB 2.132 44.209 42.059 0.031 0.000 1.310 54 L HN 0.634 nan 8.230 nan 0.000 0.409 55 E N 2.292 122.509 120.200 0.027 0.000 2.216 55 E HA 0.597 4.947 4.350 -0.000 0.000 0.279 55 E C -1.435 175.176 176.600 0.019 0.000 0.997 55 E CA -0.533 55.882 56.400 0.024 0.000 0.817 55 E CB 2.022 31.737 29.700 0.025 0.000 1.096 55 E HN 0.395 nan 8.360 nan 0.000 0.393 56 V N 2.875 122.799 119.914 0.016 0.000 2.769 56 V HA 0.150 4.270 4.120 -0.000 0.000 0.312 56 V C -0.737 175.363 176.094 0.010 0.000 1.061 56 V CA -0.791 61.516 62.300 0.011 0.000 0.931 56 V CB 2.197 34.024 31.823 0.006 0.000 1.010 56 V HN 0.656 nan 8.190 nan 0.000 0.433 57 D N 2.958 123.363 120.400 0.008 0.000 2.396 57 D HA 0.219 4.859 4.640 -0.000 0.000 0.225 57 D C 0.941 177.241 176.300 0.001 0.000 1.121 57 D CA -0.233 53.772 54.000 0.007 0.000 0.853 57 D CB 1.630 42.436 40.800 0.009 0.000 1.043 57 D HN 0.449 nan 8.370 nan 0.000 0.500 58 Q N 3.095 122.894 119.800 -0.002 0.000 2.135 58 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 58 Q C 2.024 178.019 176.000 -0.010 0.000 0.981 58 Q CA 1.797 57.593 55.803 -0.011 0.000 0.856 58 Q CB -0.598 28.128 28.738 -0.021 0.000 0.902 58 Q HN 0.663 nan 8.270 nan 0.000 0.425 59 K N 1.907 122.305 120.400 -0.003 0.000 2.097 59 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 59 K C 1.939 178.538 176.600 -0.001 0.000 1.049 59 K CA 1.670 57.957 56.287 -0.001 0.000 0.933 59 K CB -0.501 32.003 32.500 0.006 0.000 0.717 59 K HN 0.267 nan 8.250 nan 0.000 0.442 60 K N -0.105 120.295 120.400 0.000 0.000 2.288 60 K HA 0.187 4.507 4.320 -0.000 0.000 0.201 60 K C 1.656 178.255 176.600 -0.003 0.000 1.048 60 K CA 0.769 57.056 56.287 0.000 0.000 0.956 60 K CB 0.011 32.513 32.500 0.003 0.000 0.746 60 K HN 0.293 nan 8.250 nan 0.000 0.461 61 L N -0.072 121.147 121.223 -0.006 0.000 2.645 61 L HA 0.120 4.460 4.340 -0.000 0.000 0.235 61 L C 0.922 177.785 176.870 -0.012 0.000 1.150 61 L CA 0.220 55.054 54.840 -0.009 0.000 0.911 61 L CB -0.063 41.989 42.059 -0.012 0.000 1.077 61 L HN 0.429 nan 8.230 nan 0.000 0.438 62 G N 0.406 109.200 108.800 -0.010 0.000 2.175 62 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.244 62 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.244 62 G C 0.157 175.048 174.900 -0.015 0.000 0.982 62 G CA -0.267 44.827 45.100 -0.010 0.000 0.641 62 G HN 0.266 nan 8.290 nan 0.000 0.527 63 L N 1.349 122.560 121.223 -0.020 0.000 2.504 63 L HA 0.355 4.695 4.340 -0.000 0.000 0.249 63 L C -1.138 175.718 176.870 -0.024 0.000 1.120 63 L CA -1.716 53.107 54.840 -0.029 0.000 0.997 63 L CB 1.387 43.420 42.059 -0.043 0.000 1.349 63 L HN -0.033 nan 8.230 nan 0.000 0.439 64 P HA 0.017 nan 4.420 nan 0.000 0.249 64 P C 0.308 177.604 177.300 -0.006 0.000 1.229 64 P CA 0.407 63.504 63.100 -0.005 0.000 0.788 64 P CB 0.701 32.403 31.700 0.003 0.000 1.072 65 V N 0.310 120.212 119.914 -0.020 0.000 2.435 65 V HA 0.363 4.483 4.120 -0.000 0.000 0.290 65 V C 0.254 176.315 176.094 -0.055 0.000 1.030 65 V CA -0.189 62.095 62.300 -0.027 0.000 0.881 65 V CB 1.683 33.492 31.823 -0.025 0.000 0.983 65 V HN -0.031 nan 8.190 nan 0.000 0.445 66 S N 2.626 118.291 115.700 -0.058 0.000 2.542 66 S HA 0.728 5.198 4.470 -0.000 0.000 0.293 66 S C -0.840 173.705 174.600 -0.092 0.000 1.089 66 S CA -0.519 57.629 58.200 -0.087 0.000 0.961 66 S CB 1.755 64.914 63.200 -0.068 0.000 1.062 66 S HN 0.790 nan 8.310 nan 0.000 0.483 67 C N 2.697 121.924 119.300 -0.121 0.000 2.698 67 C HA 0.551 5.011 4.460 -0.000 0.000 0.309 67 C C -0.562 174.379 174.990 -0.081 0.000 1.186 67 C CA -0.974 57.991 59.018 -0.088 0.000 1.474 67 C CB 0.797 28.485 27.740 -0.087 0.000 2.020 67 C HN 0.711 nan 8.230 nan 0.000 0.474 68 I N 2.894 123.477 120.570 0.022 0.000 2.428 68 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 68 I C 0.031 176.240 176.117 0.152 0.000 1.019 68 I CA -0.016 61.344 61.300 0.101 0.000 1.351 68 I CB 0.962 39.085 38.000 0.205 0.000 1.412 68 I HN 0.338 nan 8.210 nan 0.000 0.513 69 V N 6.464 126.464 119.914 0.143 0.000 2.588 69 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 69 V C -0.119 176.115 176.094 0.232 0.000 1.042 69 V CA -0.877 61.524 62.300 0.168 0.000 0.877 69 V CB 2.103 34.056 31.823 0.216 0.000 0.996 69 V HN 0.670 nan 8.190 nan 0.000 0.425 70 E N 3.151 123.469 120.200 0.197 0.000 2.197 70 E HA 0.738 5.088 4.350 -0.000 0.000 0.281 70 E C -0.382 176.322 176.600 0.173 0.000 0.995 70 E CA -0.485 56.041 56.400 0.210 0.000 0.808 70 E CB 2.032 31.849 29.700 0.196 0.000 1.093 70 E HN 0.791 nan 8.360 nan 0.000 0.394 71 A N 2.401 125.336 122.820 0.192 0.000 2.365 71 A HA 0.608 4.927 4.320 -0.000 0.000 0.318 71 A C -0.458 177.150 177.584 0.039 0.000 1.091 71 A CA -0.715 51.396 52.037 0.123 0.000 0.763 71 A CB 1.743 20.838 19.000 0.158 0.000 1.248 71 A HN 0.509 nan 8.150 nan 0.000 0.442 72 T N 0.839 115.381 114.554 -0.021 0.000 2.847 72 T HA 0.499 4.849 4.350 -0.000 0.000 0.291 72 T C -0.544 174.082 174.700 -0.122 0.000 0.998 72 T CA -0.422 61.647 62.100 -0.052 0.000 0.967 72 T CB 0.563 69.423 68.868 -0.013 0.000 0.954 72 T HN 0.673 nan 8.240 nan 0.000 0.441 73 V N 5.660 125.447 119.914 -0.212 0.000 2.673 73 V HA 0.190 4.310 4.120 -0.000 0.000 0.303 73 V C 0.860 176.828 176.094 -0.211 0.000 1.046 73 V CA 0.248 62.363 62.300 -0.309 0.000 1.126 73 V CB 0.304 31.750 31.823 -0.628 0.000 0.934 73 V HN 0.854 nan 8.190 nan 0.000 0.487 74 K N 3.927 124.243 120.400 -0.140 0.000 2.087 74 K HA 0.355 4.675 4.320 -0.000 0.000 0.255 74 K C 0.764 177.297 176.600 -0.112 0.000 0.988 74 K CA -0.559 55.664 56.287 -0.108 0.000 0.915 74 K CB 0.454 32.899 32.500 -0.091 0.000 1.043 74 K HN 0.767 nan 8.250 nan 0.000 0.457 75 N N 0.568 119.218 118.700 -0.085 0.000 2.693 75 N HA -0.310 4.430 4.740 -0.000 0.000 0.249 75 N C -0.056 175.417 175.510 -0.062 0.000 1.119 75 N CA 0.855 53.869 53.050 -0.061 0.000 0.717 75 N CB -1.254 37.204 38.487 -0.047 0.000 1.071 75 N HN 0.885 nan 8.380 nan 0.000 0.555 76 A N -0.985 121.771 122.820 -0.106 0.000 2.790 76 A HA -0.251 4.069 4.320 -0.000 0.000 0.277 76 A C 0.231 177.739 177.584 -0.128 0.000 1.435 76 A CA 1.587 53.565 52.037 -0.099 0.000 0.877 76 A CB -1.151 17.873 19.000 0.041 0.000 1.007 76 A HN 0.489 nan 8.150 nan 0.000 0.613 77 D N -1.217 119.070 120.400 -0.188 0.000 2.518 77 D HA 0.501 5.141 4.640 -0.000 0.000 0.230 77 D C 0.820 177.086 176.300 -0.056 0.000 1.138 77 D CA -0.382 53.594 54.000 -0.041 0.000 0.964 77 D CB -0.196 40.618 40.800 0.023 0.000 1.011 77 D HN 0.456 nan 8.370 nan 0.000 0.517 78 Y N 1.044 121.448 120.300 0.174 0.000 2.242 78 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 78 Y C 2.272 178.328 175.900 0.261 0.000 1.137 78 Y CA 0.856 59.105 58.100 0.248 0.000 1.181 78 Y CB 0.193 38.775 38.460 0.204 0.000 0.989 78 Y HN 0.336 nan 8.280 nan 0.000 0.527 79 E N 0.090 120.482 120.200 0.320 0.000 2.077 79 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 79 E C 2.262 178.956 176.600 0.157 0.000 0.989 79 E CA 0.961 57.486 56.400 0.208 0.000 0.800 79 E CB -0.203 29.590 29.700 0.157 0.000 0.746 79 E HN 0.397 nan 8.360 nan 0.000 0.452 80 R N 0.089 120.688 120.500 0.165 0.000 2.115 80 R HA -0.134 4.205 4.340 -0.000 0.000 0.230 80 R C 2.175 178.537 176.300 0.103 0.000 1.111 80 R CA 0.867 57.055 56.100 0.147 0.000 0.976 80 R CB -0.166 30.254 30.300 0.200 0.000 0.870 80 R HN 0.138 nan 8.270 nan 0.000 0.445 81 F N 1.454 121.429 119.950 0.041 0.000 2.187 81 F HA -0.043 4.484 4.527 -0.000 0.000 0.295 81 F C 2.226 177.989 175.800 -0.062 0.000 1.091 81 F CA 1.555 59.547 58.000 -0.015 0.000 1.308 81 F CB -0.177 38.832 39.000 0.015 0.000 1.030 81 F HN -0.134 nan 8.300 nan 0.000 0.487 82 K N 0.164 120.547 120.400 -0.027 0.000 2.032 82 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 82 K C 2.159 178.637 176.600 -0.203 0.000 1.048 82 K CA 1.941 58.153 56.287 -0.125 0.000 0.927 82 K CB -0.385 32.161 32.500 0.076 0.000 0.712 82 K HN 0.274 nan 8.250 nan 0.000 0.441 83 S N 0.123 115.750 115.700 -0.122 0.000 2.353 83 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 83 S C 1.604 176.062 174.600 -0.237 0.000 1.035 83 S CA 1.459 59.580 58.200 -0.133 0.000 1.025 83 S CB -0.674 62.493 63.200 -0.056 0.000 0.902 83 S HN 0.453 nan 8.310 nan 0.000 0.440 84 Y N 2.585 122.600 120.300 -0.474 0.000 2.014 84 Y HA -0.248 4.302 4.550 -0.000 0.000 0.272 84 Y C 2.104 177.682 175.900 -0.536 0.000 1.164 84 Y CA 1.530 59.238 58.100 -0.653 0.000 1.114 84 Y CB -0.691 37.010 38.460 -1.266 0.000 0.961 84 Y HN 0.107 nan 8.280 nan 0.000 0.489 85 I N 0.882 120.941 120.570 -0.851 0.000 2.248 85 I HA -0.362 3.808 4.170 -0.000 0.000 0.248 85 I C 2.253 178.076 176.117 -0.490 0.000 1.107 85 I CA 1.773 62.627 61.300 -0.744 0.000 1.373 85 I CB -1.435 36.124 38.000 -0.735 0.000 1.055 85 I HN 0.526 nan 8.210 nan 0.000 0.418 86 Q N -0.348 119.223 119.800 -0.382 0.000 2.500 86 Q HA -0.121 4.219 4.340 -0.000 0.000 0.213 86 Q C 1.595 177.456 176.000 -0.233 0.000 0.974 86 Q CA 1.516 57.169 55.803 -0.250 0.000 0.918 86 Q CB -0.096 28.540 28.738 -0.170 0.000 0.980 86 Q HN 0.660 nan 8.270 nan 0.000 0.505 87 T N -2.926 111.446 114.554 -0.304 0.000 3.122 87 T HA 0.273 4.623 4.350 -0.000 0.000 0.250 87 T C 0.421 174.967 174.700 -0.256 0.000 1.067 87 T CA -0.211 61.744 62.100 -0.243 0.000 0.966 87 T CB 0.108 68.841 68.868 -0.225 0.000 1.002 87 T HN -0.024 nan 8.240 nan 0.000 0.542 88 L N 3.001 124.040 121.223 -0.306 0.000 2.295 88 L HA 0.521 4.861 4.340 -0.000 0.000 0.285 88 L C -2.136 174.629 176.870 -0.175 0.000 1.035 88 L CA -2.392 52.295 54.840 -0.255 0.000 0.806 88 L CB 1.316 43.185 42.059 -0.316 0.000 1.214 88 L HN 0.055 nan 8.230 nan 0.000 0.426 89 P HA 0.207 nan 4.420 nan 0.000 0.277 89 P C -0.531 176.689 177.300 -0.133 0.000 1.240 89 P CA -0.254 62.779 63.100 -0.112 0.000 0.798 89 P CB 0.697 32.349 31.700 -0.081 0.000 0.979 90 N N -0.539 118.084 118.700 -0.129 0.000 2.818 90 N HA -0.098 4.642 4.740 -0.000 0.000 0.250 90 N C -0.593 174.794 175.510 -0.205 0.000 1.108 90 N CA 0.571 53.533 53.050 -0.147 0.000 0.745 90 N CB -1.308 37.097 38.487 -0.137 0.000 1.104 90 N HN 0.360 nan 8.380 nan 0.000 0.557 91 I N 1.457 121.903 120.570 -0.207 0.000 2.281 91 I HA 0.076 4.246 4.170 -0.000 0.000 0.293 91 I C 1.773 177.754 176.117 -0.227 0.000 1.085 91 I CA 0.030 61.179 61.300 -0.252 0.000 1.257 91 I CB 0.809 38.674 38.000 -0.226 0.000 1.430 91 I HN 0.157 nan 8.210 nan 0.000 0.489 92 E N 6.010 126.039 120.200 -0.285 0.000 2.150 92 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 92 E C -0.422 176.124 176.600 -0.090 0.000 0.985 92 E CA 1.022 57.306 56.400 -0.193 0.000 0.814 92 E CB 0.420 29.997 29.700 -0.204 0.000 0.752 92 E HN 0.538 nan 8.360 nan 0.000 0.466 93 F N -2.711 117.148 119.950 -0.152 0.000 2.741 93 F HA 0.502 5.029 4.527 -0.000 0.000 0.311 93 F C -1.435 174.194 175.800 -0.285 0.000 1.149 93 F CA -2.020 55.805 58.000 -0.292 0.000 0.930 93 F CB 1.029 39.785 39.000 -0.406 0.000 1.312 93 F HN -0.228 nan 8.300 nan 0.000 0.450 94 C N 2.805 122.071 119.300 -0.057 0.000 2.727 94 C HA 0.698 5.158 4.460 -0.000 0.000 0.369 94 C C -1.801 173.228 174.990 0.066 0.000 1.067 94 C CA -0.557 58.509 59.018 0.080 0.000 1.273 94 C CB -0.521 27.246 27.740 0.045 0.000 1.778 94 C HN 0.784 nan 8.230 nan 0.000 0.467 95 Y N 3.165 123.729 120.300 0.441 0.000 2.387 95 Y HA 0.619 5.169 4.550 -0.000 0.000 0.336 95 Y C 0.558 176.652 175.900 0.324 0.000 1.067 95 Y CA -0.645 57.631 58.100 0.294 0.000 1.114 95 Y CB 0.999 39.541 38.460 0.137 0.000 1.208 95 Y HN 0.623 nan 8.280 nan 0.000 0.458 96 R N 4.117 124.814 120.500 0.329 0.000 2.298 96 R HA 0.486 4.826 4.340 -0.000 0.000 0.310 96 R C -1.214 175.064 176.300 -0.037 0.000 1.068 96 R CA -0.098 55.959 56.100 -0.072 0.000 0.957 96 R CB -0.170 30.059 30.300 -0.118 0.000 1.003 96 R HN 0.711 nan 8.270 nan 0.000 0.454 97 I N 0.654 121.161 120.570 -0.106 0.000 2.957 97 I HA 0.778 4.948 4.170 -0.000 0.000 0.310 97 I C -0.553 175.522 176.117 -0.071 0.000 1.063 97 I CA -1.516 59.757 61.300 -0.046 0.000 1.033 97 I CB 2.374 40.381 38.000 0.012 0.000 1.230 97 I HN 0.612 nan 8.210 nan 0.000 0.447 98 A N 2.368 125.158 122.820 -0.051 0.000 2.327 98 A HA 0.925 5.245 4.320 -0.000 0.000 0.283 98 A C 0.422 177.990 177.584 -0.027 0.000 1.127 98 A CA 0.432 52.442 52.037 -0.045 0.000 0.810 98 A CB 0.087 19.063 19.000 -0.041 0.000 1.066 98 A HN 1.654 nan 8.150 nan 0.000 0.492 99 G N -0.558 108.230 108.800 -0.020 0.000 2.247 99 G HA2 0.462 4.422 3.960 -0.000 0.000 0.229 99 G HA3 0.462 4.422 3.960 -0.000 0.000 0.229 99 G C 0.663 175.562 174.900 -0.001 0.000 1.345 99 G CA 0.314 45.411 45.100 -0.006 0.000 1.100 99 G HN 1.635 nan 8.290 nan 0.000 0.473 100 A N -0.280 122.547 122.820 0.010 0.000 1.943 100 A HA 0.785 5.105 4.320 -0.000 0.000 0.213 100 A C 1.735 179.331 177.584 0.019 0.000 1.181 100 A CA 2.313 54.359 52.037 0.015 0.000 0.653 100 A CB -0.813 18.201 19.000 0.022 0.000 0.833 100 A HN 2.332 nan 8.150 nan 0.000 0.451 101 A N -1.604 121.233 122.820 0.029 0.000 2.272 101 A HA 0.408 4.728 4.320 -0.000 0.000 0.275 101 A C 1.077 178.660 177.584 -0.002 0.000 1.096 101 A CA 0.173 52.229 52.037 0.033 0.000 0.822 101 A CB 0.082 19.126 19.000 0.073 0.000 1.088 101 A HN 0.476 nan 8.150 nan 0.000 0.495 102 C N -1.787 117.499 119.300 -0.024 0.000 2.525 102 C HA 0.351 4.811 4.460 -0.000 0.000 0.291 102 C C 0.085 174.833 174.990 -0.403 0.000 1.351 102 C CA 0.244 59.157 59.018 -0.176 0.000 1.771 102 C CB -1.207 26.485 27.740 -0.081 0.000 2.177 102 C HN 0.643 nan 8.230 nan 0.000 0.510 103 Y N -0.993 119.344 120.300 0.063 0.000 2.562 103 Y HA 0.592 5.142 4.550 -0.000 0.000 0.345 103 Y C -0.338 175.681 175.900 0.198 0.000 1.045 103 Y CA -0.876 57.315 58.100 0.151 0.000 1.028 103 Y CB 1.105 39.671 38.460 0.176 0.000 1.297 103 Y HN -0.138 nan 8.280 nan 0.000 0.463 104 M N 4.238 124.107 119.600 0.449 0.000 2.181 104 M HA 0.636 5.116 4.480 -0.000 0.000 0.323 104 M C -1.853 174.769 176.300 0.537 0.000 1.004 104 M CA -0.675 54.890 55.300 0.443 0.000 0.941 104 M CB 0.854 33.709 32.600 0.424 0.000 1.579 104 M HN 0.533 nan 8.290 nan 0.000 0.427 105 L N 1.558 122.995 121.223 0.358 0.000 2.283 105 L HA 0.791 5.131 4.340 -0.000 0.000 0.259 105 L C -0.950 175.744 176.870 -0.293 0.000 1.027 105 L CA -0.765 54.121 54.840 0.078 0.000 0.828 105 L CB 1.636 43.711 42.059 0.027 0.000 1.380 105 L HN 0.638 nan 8.230 nan 0.000 0.425 106 K N 1.445 121.271 120.400 -0.957 0.000 2.323 106 K HA 0.625 4.944 4.320 -0.000 0.000 0.259 106 K C -1.607 174.658 176.600 -0.558 0.000 0.947 106 K CA -0.593 55.225 56.287 -0.783 0.000 0.819 106 K CB 1.762 33.609 32.500 -1.088 0.000 1.109 106 K HN 0.848 nan 8.250 nan 0.000 0.429 107 I N 3.579 123.886 120.570 -0.437 0.000 2.412 107 I HA 0.288 4.458 4.170 -0.000 0.000 0.296 107 I C -1.151 174.783 176.117 -0.304 0.000 0.987 107 I CA -0.831 60.205 61.300 -0.441 0.000 1.180 107 I CB 1.377 38.957 38.000 -0.699 0.000 1.340 107 I HN 0.703 nan 8.210 nan 0.000 0.455 108 N N 5.532 124.086 118.700 -0.244 0.000 2.443 108 N HA 0.774 5.514 4.740 -0.000 0.000 0.295 108 N C -1.220 174.205 175.510 -0.142 0.000 1.076 108 N CA -0.500 52.453 53.050 -0.162 0.000 0.919 108 N CB 1.895 40.308 38.487 -0.124 0.000 1.176 108 N HN 0.669 nan 8.380 nan 0.000 0.487 109 A N 0.760 123.518 122.820 -0.103 0.000 2.587 109 A HA 0.338 4.658 4.320 -0.000 0.000 0.293 109 A C 0.118 177.675 177.584 -0.046 0.000 1.087 109 A CA -0.708 51.281 52.037 -0.079 0.000 0.692 109 A CB 0.972 19.922 19.000 -0.085 0.000 1.291 109 A HN 0.799 nan 8.150 nan 0.000 0.407 110 E N 0.466 120.647 120.200 -0.031 0.000 2.216 110 E HA 0.110 4.460 4.350 -0.000 0.000 0.192 110 E C 0.553 177.147 176.600 -0.010 0.000 0.988 110 E CA 1.136 57.526 56.400 -0.018 0.000 0.834 110 E CB -0.076 29.617 29.700 -0.012 0.000 0.772 110 E HN 0.752 nan 8.360 nan 0.000 0.479 111 S N -1.133 114.563 115.700 -0.008 0.000 2.587 111 S HA 0.261 4.731 4.470 -0.000 0.000 0.269 111 S C 0.407 175.009 174.600 0.004 0.000 1.154 111 S CA -0.878 57.322 58.200 0.001 0.000 0.824 111 S CB 0.652 63.856 63.200 0.007 0.000 1.118 111 S HN 0.036 nan 8.310 nan 0.000 0.462 112 L N 0.712 121.942 121.223 0.010 0.000 2.081 112 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 112 L C 2.447 179.331 176.870 0.024 0.000 1.080 112 L CA 1.824 56.674 54.840 0.016 0.000 0.754 112 L CB -0.709 41.362 42.059 0.020 0.000 0.893 112 L HN 0.747 nan 8.230 nan 0.000 0.433 113 E N 0.160 120.374 120.200 0.023 0.000 2.110 113 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 113 E C 2.276 178.898 176.600 0.037 0.000 0.988 113 E CA 1.284 57.700 56.400 0.028 0.000 0.804 113 E CB -0.375 29.337 29.700 0.021 0.000 0.745 113 E HN 0.460 nan 8.360 nan 0.000 0.458 114 A N 0.596 123.435 122.820 0.032 0.000 1.933 114 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 114 A C 2.443 180.071 177.584 0.074 0.000 1.175 114 A CA 1.395 53.457 52.037 0.041 0.000 0.628 114 A CB -0.721 18.289 19.000 0.016 0.000 0.814 114 A HN 0.152 nan 8.150 nan 0.000 0.444 115 V N 0.091 120.040 119.914 0.059 0.000 2.287 115 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 115 V C 2.525 178.720 176.094 0.168 0.000 1.053 115 V CA 2.390 64.751 62.300 0.101 0.000 1.027 115 V CB -0.834 31.013 31.823 0.041 0.000 0.646 115 V HN 0.804 nan 8.190 nan 0.000 0.447 116 E N 0.186 120.445 120.200 0.099 0.000 2.058 116 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 116 E C 1.881 178.529 176.600 0.080 0.000 0.997 116 E CA 1.761 58.208 56.400 0.078 0.000 0.801 116 E CB -0.141 29.587 29.700 0.046 0.000 0.746 116 E HN 0.635 nan 8.360 nan 0.000 0.450 117 D N 0.116 120.569 120.400 0.088 0.000 2.123 117 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 117 D C 1.753 178.129 176.300 0.127 0.000 0.992 117 D CA 1.048 55.100 54.000 0.086 0.000 0.833 117 D CB -0.560 40.287 40.800 0.078 0.000 0.954 117 D HN 0.289 nan 8.370 nan 0.000 0.455 118 F N 1.578 121.549 119.950 0.035 0.000 2.126 118 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 118 F C 2.169 178.017 175.800 0.080 0.000 1.096 118 F CA 1.248 59.284 58.000 0.061 0.000 1.255 118 F CB -0.230 38.788 39.000 0.031 0.000 0.997 118 F HN -0.147 nan 8.300 nan 0.000 0.479 119 I N 0.649 121.219 120.570 -0.002 0.000 2.226 119 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 119 I C 1.901 177.924 176.117 -0.157 0.000 1.100 119 I CA 1.223 62.436 61.300 -0.146 0.000 1.374 119 I CB -0.722 37.285 38.000 0.012 0.000 1.057 119 I HN 0.203 nan 8.210 nan 0.000 0.413 120 N N 1.452 120.107 118.700 -0.076 0.000 2.142 120 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 120 N C 2.070 177.524 175.510 -0.093 0.000 1.023 120 N CA 2.005 55.013 53.050 -0.070 0.000 0.852 120 N CB -0.599 37.871 38.487 -0.029 0.000 0.998 120 N HN 0.376 nan 8.380 nan 0.000 0.424 121 K N 0.399 120.758 120.400 -0.068 0.000 2.217 121 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 121 K C 2.046 178.577 176.600 -0.114 0.000 1.051 121 K CA 1.650 57.927 56.287 -0.017 0.000 0.952 121 K CB -1.294 31.277 32.500 0.117 0.000 0.736 121 K HN 0.459 nan 8.250 nan 0.000 0.453 122 T N -1.082 113.328 114.554 -0.240 0.000 3.081 122 T HA -0.014 4.336 4.350 -0.000 0.000 0.255 122 T C 1.970 176.547 174.700 -0.205 0.000 1.113 122 T CA 1.355 63.270 62.100 -0.309 0.000 1.082 122 T CB -0.358 68.262 68.868 -0.415 0.000 0.939 122 T HN 0.385 nan 8.240 nan 0.000 0.506 123 S N 2.586 118.162 115.700 -0.207 0.000 2.402 123 S HA 0.030 4.500 4.470 -0.000 0.000 0.229 123 S C -0.633 173.816 174.600 -0.252 0.000 1.021 123 S CA 0.852 58.945 58.200 -0.178 0.000 0.974 123 S CB -1.370 61.743 63.200 -0.145 0.000 0.800 123 S HN 0.503 nan 8.310 nan 0.000 0.484 124 P HA -0.095 nan 4.420 nan 0.000 0.219 124 P C 0.602 177.507 177.300 -0.657 0.000 1.146 124 P CA 1.184 63.925 63.100 -0.599 0.000 0.808 124 P CB -0.136 31.015 31.700 -0.916 0.000 0.779 125 Y N -1.411 118.753 120.300 -0.226 0.000 2.436 125 Y HA 0.413 4.963 4.550 -0.000 0.000 0.288 125 Y C 1.179 177.067 175.900 -0.019 0.000 1.112 125 Y CA 0.145 58.178 58.100 -0.110 0.000 1.220 125 Y CB 0.052 38.423 38.460 -0.148 0.000 1.073 125 Y HN -0.163 nan 8.280 nan 0.000 0.552 126 A N -0.203 122.670 122.820 0.089 0.000 2.589 126 A HA 0.456 4.776 4.320 -0.000 0.000 0.296 126 A C -1.276 176.304 177.584 -0.007 0.000 1.062 126 A CA -0.947 51.110 52.037 0.033 0.000 0.686 126 A CB 0.906 19.950 19.000 0.074 0.000 1.282 126 A HN 0.140 nan 8.150 nan 0.000 0.404 127 Q N 0.601 120.385 119.800 -0.026 0.000 2.340 127 Q HA 0.551 4.891 4.340 -0.000 0.000 0.249 127 Q C 0.099 176.105 176.000 0.010 0.000 0.957 127 Q CA 0.101 55.893 55.803 -0.019 0.000 0.882 127 Q CB 1.161 29.887 28.738 -0.021 0.000 1.235 127 Q HN 0.822 nan 8.270 nan 0.000 0.439 128 T N -2.363 112.197 114.554 0.011 0.000 2.900 128 T HA 0.630 4.980 4.350 -0.000 0.000 0.295 128 T C -0.636 174.066 174.700 0.004 0.000 1.044 128 T CA -0.832 61.293 62.100 0.041 0.000 0.995 128 T CB 1.257 70.166 68.868 0.069 0.000 1.072 128 T HN 0.258 nan 8.240 nan 0.000 0.473 129 V N 2.607 122.511 119.914 -0.017 0.000 2.384 129 V HA 0.560 4.680 4.120 -0.000 0.000 0.287 129 V C 0.100 176.023 176.094 -0.285 0.000 1.020 129 V CA -0.636 61.582 62.300 -0.137 0.000 0.850 129 V CB 1.538 33.286 31.823 -0.124 0.000 0.987 129 V HN 1.131 nan 8.190 nan 0.000 0.436 130 T N 4.692 119.073 114.554 -0.288 0.000 2.770 130 T HA 0.492 4.842 4.350 -0.000 0.000 0.283 130 T C -0.581 173.934 174.700 -0.308 0.000 0.988 130 T CA -0.370 61.606 62.100 -0.208 0.000 0.957 130 T CB 0.273 69.122 68.868 -0.031 0.000 0.930 130 T HN 0.650 nan 8.240 nan 0.000 0.443 131 H N 2.344 121.408 119.070 -0.011 0.000 2.685 131 H HA 0.342 4.898 4.556 -0.000 0.000 0.307 131 H C -0.218 175.034 175.328 -0.126 0.000 1.017 131 H CA -0.479 55.530 56.048 -0.065 0.000 1.237 131 H CB 0.884 30.621 29.762 -0.042 0.000 1.409 131 H HN 0.302 nan 8.280 nan 0.000 0.488 132 V N 4.942 124.793 119.914 -0.105 0.000 2.740 132 V HA 0.005 4.125 4.120 -0.000 0.000 0.303 132 V C 1.131 177.035 176.094 -0.318 0.000 1.054 132 V CA -0.092 62.097 62.300 -0.186 0.000 1.106 132 V CB 0.587 32.289 31.823 -0.201 0.000 0.957 132 V HN 0.574 nan 8.190 nan 0.000 0.486 133 I N 4.612 125.061 120.570 -0.202 0.000 2.352 133 I HA 0.190 4.359 4.170 -0.000 0.000 0.290 133 I C 0.631 176.661 176.117 -0.145 0.000 1.036 133 I CA 0.221 61.423 61.300 -0.164 0.000 1.336 133 I CB 0.697 38.671 38.000 -0.044 0.000 1.407 133 I HN 0.581 nan 8.210 nan 0.000 0.497 134 F N 3.368 123.339 119.950 0.034 0.000 2.234 134 F HA -0.052 4.475 4.527 -0.000 0.000 0.296 134 F C 1.393 177.207 175.800 0.022 0.000 1.089 134 F CA 0.449 58.465 58.000 0.026 0.000 1.343 134 F CB 0.145 39.160 39.000 0.025 0.000 1.040 134 F HN 0.661 nan 8.300 nan 0.000 0.498 135 S N -1.378 114.447 115.700 0.209 0.000 2.660 135 S HA 0.355 4.825 4.470 -0.000 0.000 0.264 135 S C -1.425 173.235 174.600 0.100 0.000 1.131 135 S CA -1.154 57.126 58.200 0.133 0.000 0.846 135 S CB 2.120 65.393 63.200 0.123 0.000 1.151 135 S HN 0.129 nan 8.310 nan 0.000 0.486 136 E N -0.037 120.207 120.200 0.075 0.000 2.304 136 E HA 0.586 4.936 4.350 -0.000 0.000 0.277 136 E C -1.548 175.081 176.600 0.049 0.000 0.898 136 E CA -0.824 55.612 56.400 0.061 0.000 0.764 136 E CB 1.589 31.322 29.700 0.055 0.000 1.216 136 E HN 0.663 nan 8.360 nan 0.000 0.419 137 I N 3.343 123.939 120.570 0.044 0.000 2.395 137 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 137 I C -0.321 175.813 176.117 0.030 0.000 1.023 137 I CA -0.563 60.757 61.300 0.033 0.000 1.350 137 I CB 0.862 38.879 38.000 0.028 0.000 1.409 137 I HN 0.453 nan 8.210 nan 0.000 0.507 138 D N 4.219 124.634 120.400 0.025 0.000 2.383 138 D HA 0.092 4.732 4.640 -0.000 0.000 0.252 138 D C 0.931 177.241 176.300 0.017 0.000 1.166 138 D CA 0.193 54.206 54.000 0.022 0.000 0.879 138 D CB 1.097 41.908 40.800 0.020 0.000 1.164 138 D HN 0.602 nan 8.370 nan 0.000 0.462 139 T N -1.910 112.653 114.554 0.015 0.000 3.266 139 T HA 0.346 4.696 4.350 -0.000 0.000 0.278 139 T C 0.708 175.412 174.700 0.007 0.000 1.010 139 T CA -0.643 61.462 62.100 0.009 0.000 0.909 139 T CB -0.019 68.852 68.868 0.006 0.000 1.122 139 T HN 0.369 nan 8.240 nan 0.000 0.536 140 K N 0.000 120.406 120.400 0.010 0.000 2.780 140 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 140 K CA 0.000 56.293 56.287 0.010 0.000 0.838 140 K CB 0.000 32.508 32.500 0.014 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543