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 2q39_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENDECAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLVcQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FNPTQLEEQC 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.841 54.840 0.002 0.000 0.813 1 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 I N -2.329 118.240 120.570 -0.002 0.000 4.587 2 I HA 1.034 5.205 4.170 0.002 0.000 0.181 2 I C 1.761 177.877 176.117 -0.002 0.000 0.749 2 I CA -0.236 61.063 61.300 -0.001 0.000 1.896 2 I CB 0.771 38.769 38.000 -0.003 0.000 1.139 2 I HN 2.172 nan 8.210 nan 0.000 0.374 3 V N -0.384 119.527 119.914 -0.004 0.000 3.607 3 V HA 0.342 4.463 4.120 0.002 0.000 0.511 3 V C 0.613 176.709 176.094 0.004 0.000 0.682 3 V CA 1.315 63.613 62.300 -0.004 0.000 2.061 3 V CB -2.017 29.800 31.823 -0.011 0.000 2.480 3 V HN 2.865 nan 8.190 nan 0.000 0.511 4 T N 3.339 117.896 114.554 0.005 0.000 4.578 4 T HA 0.412 4.763 4.350 0.002 0.000 0.236 4 T C 0.849 175.559 174.700 0.016 0.000 1.038 4 T CA 0.966 63.073 62.100 0.010 0.000 1.067 4 T CB -0.076 68.797 68.868 0.009 0.000 1.390 4 T HN 1.487 nan 8.240 nan 0.000 1.076 5 Q N 0.975 120.787 119.800 0.021 0.000 2.403 5 Q HA 0.098 4.439 4.340 0.002 0.000 0.203 5 Q C 0.727 176.751 176.000 0.041 0.000 0.932 5 Q CA 0.104 55.926 55.803 0.031 0.000 0.945 5 Q CB -0.169 28.588 28.738 0.032 0.000 1.045 5 Q HN 0.616 nan 8.270 nan 0.000 0.511 6 T N 1.170 115.745 114.554 0.034 0.000 2.939 6 T HA -0.066 4.285 4.350 0.002 0.000 0.319 6 T C 0.224 174.947 174.700 0.038 0.000 1.082 6 T CA 0.243 62.365 62.100 0.036 0.000 1.133 6 T CB 0.344 69.225 68.868 0.022 0.000 1.019 6 T HN 0.240 nan 8.240 nan 0.000 0.548 7 M N 2.834 122.460 119.600 0.043 0.000 2.146 7 M HA 0.246 4.727 4.480 0.002 0.000 0.357 7 M C 0.108 176.431 176.300 0.038 0.000 1.261 7 M CA -0.244 55.079 55.300 0.039 0.000 1.106 7 M CB 0.897 33.517 32.600 0.034 0.000 1.612 7 M HN 0.593 nan 8.290 nan 0.000 0.470 8 K N 1.786 122.210 120.400 0.040 0.000 2.110 8 K HA 0.465 4.786 4.320 0.002 0.000 0.263 8 K C 0.551 177.187 176.600 0.061 0.000 0.975 8 K CA 0.169 56.481 56.287 0.041 0.000 0.895 8 K CB 0.984 33.505 32.500 0.035 0.000 1.060 8 K HN 0.869 nan 8.250 nan 0.000 0.448 9 G N 2.999 111.835 108.800 0.060 0.000 2.371 9 G HA2 -0.250 3.711 3.960 0.002 0.000 0.299 9 G HA3 -0.250 3.711 3.960 0.002 0.000 0.299 9 G C -0.520 174.461 174.900 0.135 0.000 1.014 9 G CA 0.365 45.514 45.100 0.081 0.000 1.097 9 G HN 0.469 nan 8.290 nan 0.000 0.512 10 L N 0.567 121.870 121.223 0.133 0.000 2.281 10 L HA 0.616 4.957 4.340 0.002 0.000 0.285 10 L C 0.019 177.014 176.870 0.208 0.000 1.074 10 L CA -0.832 54.132 54.840 0.206 0.000 0.817 10 L CB 1.362 43.518 42.059 0.161 0.000 1.168 10 L HN 0.188 nan 8.230 nan 0.000 0.434 11 D N 4.797 125.357 120.400 0.266 0.000 2.467 11 D HA 0.067 4.708 4.640 0.002 0.000 0.220 11 D C 1.191 177.583 176.300 0.153 0.000 1.103 11 D CA -0.005 54.054 54.000 0.098 0.000 0.886 11 D CB 0.447 41.180 40.800 -0.113 0.000 1.025 11 D HN 0.694 nan 8.370 nan 0.000 0.514 12 I N 2.818 123.477 120.570 0.149 0.000 2.530 12 I HA -0.227 3.944 4.170 0.002 0.000 0.257 12 I C 1.918 178.073 176.117 0.063 0.000 1.179 12 I CA 0.954 62.327 61.300 0.122 0.000 1.440 12 I CB 0.174 38.257 38.000 0.138 0.000 1.087 12 I HN 0.522 nan 8.210 nan 0.000 0.440 13 Q N 0.992 120.814 119.800 0.037 0.000 2.167 13 Q HA -0.209 4.132 4.340 0.002 0.000 0.202 13 Q C 1.689 177.696 176.000 0.012 0.000 0.970 13 Q CA 1.206 57.016 55.803 0.010 0.000 0.855 13 Q CB 0.096 28.828 28.738 -0.011 0.000 0.911 13 Q HN 0.464 nan 8.270 nan 0.000 0.438 14 K N 0.324 120.718 120.400 -0.010 0.000 2.487 14 K HA 0.002 4.323 4.320 0.002 0.000 0.192 14 K C 1.372 178.104 176.600 0.220 0.000 1.027 14 K CA 0.602 56.883 56.287 -0.010 0.000 1.054 14 K CB 0.535 32.821 32.500 -0.358 0.000 0.824 14 K HN 0.200 nan 8.250 nan 0.000 0.510 15 V N -2.400 117.666 119.914 0.253 0.000 3.444 15 V HA 0.352 4.473 4.120 0.002 0.000 0.308 15 V C 0.551 176.856 176.094 0.351 0.000 1.371 15 V CA -0.629 61.881 62.300 0.350 0.000 1.141 15 V CB -0.412 31.475 31.823 0.106 0.000 1.037 15 V HN 0.041 nan 8.190 nan 0.000 0.433 16 A N 0.593 123.536 122.820 0.205 0.000 2.425 16 A HA 0.714 5.035 4.320 0.002 0.000 0.242 16 A C 0.921 178.609 177.584 0.173 0.000 1.077 16 A CA 0.825 52.952 52.037 0.151 0.000 0.781 16 A CB -0.421 18.616 19.000 0.061 0.000 1.020 16 A HN 2.183 nan 8.150 nan 0.000 0.494 17 G N -0.357 108.515 108.800 0.120 0.000 2.423 17 G HA2 0.430 4.390 3.960 0.002 0.000 0.684 17 G HA3 0.430 4.390 3.960 0.002 0.000 0.684 17 G C -0.313 174.573 174.900 -0.023 0.000 1.309 17 G CA -0.243 44.846 45.100 -0.018 0.000 0.950 17 G HN 1.801 nan 8.290 nan 0.000 0.587 18 T N -1.722 112.707 114.554 -0.208 0.000 2.904 18 T HA 0.691 5.042 4.350 0.002 0.000 0.290 18 T C -0.570 173.833 174.700 -0.494 0.000 1.018 18 T CA 0.004 61.972 62.100 -0.219 0.000 1.075 18 T CB 1.387 70.093 68.868 -0.269 0.000 0.986 18 T HN 0.877 nan 8.240 nan 0.000 0.523 19 W N -0.356 120.730 121.300 -0.357 0.000 3.083 19 W HA 0.592 5.253 4.660 0.001 0.000 0.333 19 W C -1.691 174.541 176.519 -0.478 0.000 1.217 19 W CA -1.193 55.972 57.345 -0.300 0.000 1.170 19 W CB 1.389 30.782 29.460 -0.111 0.000 1.437 19 W HN 0.628 nan 8.180 nan 0.000 0.557 20 Y N 0.447 120.898 120.300 0.252 0.000 2.409 20 Y HA 0.458 5.009 4.550 0.001 0.000 0.343 20 Y C 0.361 176.350 175.900 0.149 0.000 0.973 20 Y CA -1.256 56.930 58.100 0.144 0.000 1.064 20 Y CB 1.996 40.500 38.460 0.073 0.000 1.207 20 Y HN 0.124 nan 8.280 nan 0.000 0.452 21 S N 3.617 119.458 115.700 0.236 0.000 2.437 21 S HA 0.030 4.501 4.470 0.002 0.000 0.304 21 S C 0.885 175.563 174.600 0.131 0.000 1.167 21 S CA -0.409 57.876 58.200 0.143 0.000 1.106 21 S CB 0.182 63.436 63.200 0.090 0.000 1.099 21 S HN 0.655 nan 8.310 nan 0.000 0.524 22 L N 4.055 125.372 121.223 0.158 0.000 2.162 22 L HA 0.410 4.751 4.340 0.002 0.000 0.205 22 L C 0.684 177.740 176.870 0.310 0.000 1.086 22 L CA 1.225 56.188 54.840 0.205 0.000 0.778 22 L CB -0.317 41.822 42.059 0.133 0.000 0.928 22 L HN 0.646 nan 8.230 nan 0.000 0.446 23 A N -0.296 122.608 122.820 0.140 0.000 2.574 23 A HA 0.728 5.049 4.320 0.002 0.000 0.297 23 A C -1.077 176.545 177.584 0.064 0.000 1.062 23 A CA -0.439 51.696 52.037 0.163 0.000 0.686 23 A CB 1.185 20.247 19.000 0.103 0.000 1.285 23 A HN 0.196 nan 8.150 nan 0.000 0.403 24 M N 0.690 120.436 119.600 0.242 0.000 2.484 24 M HA 0.892 5.373 4.480 0.002 0.000 0.289 24 M C -0.596 175.838 176.300 0.222 0.000 1.206 24 M CA -0.695 54.728 55.300 0.206 0.000 0.892 24 M CB 2.282 34.960 32.600 0.130 0.000 1.712 24 M HN 1.387 nan 8.290 nan 0.000 0.462 25 A N 1.487 124.425 122.820 0.195 0.000 2.515 25 A HA 1.046 5.367 4.320 0.002 0.000 0.298 25 A C -1.463 176.138 177.584 0.030 0.000 1.059 25 A CA -0.422 51.664 52.037 0.081 0.000 0.698 25 A CB 1.877 20.878 19.000 0.003 0.000 1.289 25 A HN 1.371 nan 8.150 nan 0.000 0.404 26 A N 0.033 122.861 122.820 0.013 0.000 2.515 26 A HA 0.727 5.048 4.320 0.002 0.000 0.296 26 A C 0.694 178.293 177.584 0.025 0.000 1.094 26 A CA 0.223 52.268 52.037 0.015 0.000 0.718 26 A CB 0.991 20.005 19.000 0.024 0.000 1.307 26 A HN 1.942 nan 8.150 nan 0.000 0.408 27 S N -0.558 115.166 115.700 0.040 0.000 2.558 27 S HA 0.138 4.609 4.470 0.002 0.000 0.217 27 S C -0.032 174.659 174.600 0.152 0.000 0.975 27 S CA 0.935 59.193 58.200 0.097 0.000 0.912 27 S CB -0.000 63.244 63.200 0.073 0.000 0.776 27 S HN 0.682 nan 8.310 nan 0.000 0.526 28 D N 1.255 121.703 120.400 0.081 0.000 2.358 28 D HA 0.281 4.922 4.640 0.002 0.000 0.253 28 D C 1.180 177.502 176.300 0.038 0.000 1.288 28 D CA -0.763 53.265 54.000 0.047 0.000 0.950 28 D CB 0.671 41.486 40.800 0.025 0.000 1.197 28 D HN 0.276 nan 8.370 nan 0.000 0.550 29 I N 1.252 121.846 120.570 0.041 0.000 2.290 29 I HA -0.310 3.861 4.170 0.002 0.000 0.253 29 I C 1.782 177.912 176.117 0.021 0.000 1.112 29 I CA 1.698 63.017 61.300 0.031 0.000 1.377 29 I CB -0.803 37.212 38.000 0.024 0.000 1.060 29 I HN 0.271 nan 8.210 nan 0.000 0.428 30 S N 2.008 117.717 115.700 0.014 0.000 2.440 30 S HA -0.111 4.360 4.470 0.002 0.000 0.238 30 S C 1.908 176.520 174.600 0.021 0.000 1.010 30 S CA 1.346 59.555 58.200 0.015 0.000 0.972 30 S CB -0.957 62.249 63.200 0.010 0.000 0.774 30 S HN 0.646 nan 8.310 nan 0.000 0.501 31 L N -0.198 121.039 121.223 0.022 0.000 2.109 31 L HA 0.155 4.496 4.340 0.002 0.000 0.207 31 L C 2.043 178.927 176.870 0.024 0.000 1.086 31 L CA 1.066 55.919 54.840 0.023 0.000 0.760 31 L CB -0.341 41.731 42.059 0.021 0.000 0.910 31 L HN 0.335 nan 8.230 nan 0.000 0.437 32 L N -1.963 119.276 121.223 0.026 0.000 2.966 32 L HA 0.094 4.435 4.340 0.002 0.000 0.262 32 L C 1.511 178.402 176.870 0.036 0.000 1.165 32 L CA -0.190 54.669 54.840 0.032 0.000 0.978 32 L CB 0.034 42.114 42.059 0.035 0.000 1.337 32 L HN 0.082 nan 8.230 nan 0.000 0.563 33 D N 1.925 122.342 120.400 0.028 0.000 2.276 33 D HA -0.156 4.485 4.640 0.002 0.000 0.200 33 D C 0.693 177.004 176.300 0.019 0.000 1.004 33 D CA 1.431 55.444 54.000 0.020 0.000 0.898 33 D CB 0.451 41.261 40.800 0.017 0.000 0.906 33 D HN 0.394 nan 8.370 nan 0.000 0.457 34 A N -1.162 121.676 122.820 0.030 0.000 2.602 34 A HA 0.317 4.638 4.320 0.002 0.000 0.290 34 A C 0.606 178.216 177.584 0.044 0.000 1.114 34 A CA -0.534 51.514 52.037 0.019 0.000 0.683 34 A CB 1.167 20.173 19.000 0.009 0.000 1.281 34 A HN -0.169 nan 8.150 nan 0.000 0.416 35 Q N 0.458 120.255 119.800 -0.006 0.000 2.152 35 Q HA -0.170 4.171 4.340 0.002 0.000 0.206 35 Q C 2.197 178.322 176.000 0.207 0.000 0.985 35 Q CA 2.297 58.128 55.803 0.045 0.000 0.863 35 Q CB -0.297 28.227 28.738 -0.357 0.000 0.904 35 Q HN 0.965 nan 8.270 nan 0.000 0.422 36 S N -0.444 115.366 115.700 0.184 0.000 2.522 36 S HA 0.181 4.652 4.470 0.002 0.000 0.227 36 S C 0.958 175.646 174.600 0.147 0.000 0.986 36 S CA 0.258 58.608 58.200 0.250 0.000 0.929 36 S CB -0.084 63.246 63.200 0.216 0.000 0.769 36 S HN 0.301 nan 8.310 nan 0.000 0.529 37 A N 3.493 126.374 122.820 0.103 0.000 2.531 37 A HA 0.353 4.674 4.320 0.002 0.000 0.236 37 A C -0.279 177.345 177.584 0.067 0.000 1.062 37 A CA -0.775 51.303 52.037 0.069 0.000 0.760 37 A CB 0.022 19.052 19.000 0.050 0.000 0.995 37 A HN 0.401 nan 8.150 nan 0.000 0.501 38 P HA -0.148 nan 4.420 nan 0.000 0.215 38 P C 0.929 178.245 177.300 0.027 0.000 1.153 38 P CA 1.279 64.404 63.100 0.041 0.000 0.853 38 P CB 0.107 31.827 31.700 0.034 0.000 0.788 39 L N -1.384 119.848 121.223 0.016 0.000 2.629 39 L HA 0.191 4.532 4.340 0.002 0.000 0.230 39 L C 1.375 178.220 176.870 -0.042 0.000 1.151 39 L CA -0.317 54.520 54.840 -0.003 0.000 0.924 39 L CB -0.293 41.767 42.059 0.001 0.000 1.137 39 L HN -0.217 nan 8.230 nan 0.000 0.457 40 R N 1.491 121.967 120.500 -0.041 0.000 3.701 40 R HA 0.193 4.534 4.340 0.002 0.000 0.210 40 R C -0.837 175.310 176.300 -0.256 0.000 1.598 40 R CA -0.151 55.879 56.100 -0.118 0.000 1.427 40 R CB -0.551 29.748 30.300 -0.001 0.000 1.339 40 R HN 0.056 nan 8.270 nan 0.000 0.720 41 V N -0.091 119.624 119.914 -0.332 0.000 2.815 41 V HA 0.633 4.754 4.120 0.002 0.000 0.314 41 V C -0.994 174.784 176.094 -0.526 0.000 1.064 41 V CA -1.167 60.951 62.300 -0.304 0.000 0.952 41 V CB 1.719 33.501 31.823 -0.069 0.000 1.020 41 V HN 0.304 nan 8.190 nan 0.000 0.439 42 Y N 1.578 121.894 120.300 0.028 0.000 2.328 42 Y HA 0.609 5.160 4.550 0.001 0.000 0.333 42 Y C 0.275 176.186 175.900 0.019 0.000 0.958 42 Y CA -0.962 57.134 58.100 -0.006 0.000 1.167 42 Y CB 1.755 40.188 38.460 -0.044 0.000 1.151 42 Y HN 0.550 nan 8.280 nan 0.000 0.470 43 V N 3.860 123.858 119.914 0.141 0.000 2.529 43 V HA -0.049 4.072 4.120 0.002 0.000 0.292 43 V C 0.970 177.105 176.094 0.069 0.000 1.028 43 V CA 0.458 62.814 62.300 0.094 0.000 1.074 43 V CB 1.207 33.086 31.823 0.094 0.000 0.958 43 V HN 0.951 nan 8.190 nan 0.000 0.481 44 E N 3.365 123.582 120.200 0.028 0.000 2.206 44 E HA 0.146 4.497 4.350 0.002 0.000 0.195 44 E C 0.642 177.221 176.600 -0.035 0.000 0.935 44 E CA 0.268 56.656 56.400 -0.021 0.000 0.875 44 E CB 0.653 30.350 29.700 -0.005 0.000 0.841 44 E HN 0.825 nan 8.360 nan 0.000 0.477 45 E N -0.133 120.071 120.200 0.006 0.000 2.380 45 E HA 0.277 4.628 4.350 0.002 0.000 0.281 45 E C -1.769 174.842 176.600 0.018 0.000 0.999 45 E CA -0.446 55.983 56.400 0.047 0.000 0.800 45 E CB 1.318 31.018 29.700 0.001 0.000 1.228 45 E HN 0.030 nan 8.360 nan 0.000 0.436 46 L N 4.316 125.587 121.223 0.080 0.000 2.305 46 L HA 0.504 4.845 4.340 0.002 0.000 0.284 46 L C -0.572 176.294 176.870 -0.005 0.000 1.013 46 L CA -0.722 54.090 54.840 -0.046 0.000 0.819 46 L CB 1.228 43.199 42.059 -0.146 0.000 1.227 46 L HN 0.416 nan 8.230 nan 0.000 0.417 47 K N 2.886 123.252 120.400 -0.057 0.000 2.621 47 K HA 0.526 4.847 4.320 0.002 0.000 0.233 47 K C -3.058 173.508 176.600 -0.057 0.000 0.972 47 K CA -1.842 54.423 56.287 -0.037 0.000 0.988 47 K CB 1.700 34.182 32.500 -0.029 0.000 1.187 47 K HN 0.123 nan 8.250 nan 0.000 0.471 48 P HA 0.018 nan 4.420 nan 0.000 0.271 48 P C -0.140 177.145 177.300 -0.025 0.000 1.216 48 P CA 0.138 63.210 63.100 -0.048 0.000 0.776 48 P CB 0.877 32.561 31.700 -0.027 0.000 0.881 49 T N -0.054 114.489 114.554 -0.018 0.000 2.944 49 T HA 0.405 4.756 4.350 0.002 0.000 0.284 49 T C -1.958 172.744 174.700 0.004 0.000 1.010 49 T CA -2.074 60.022 62.100 -0.007 0.000 1.025 49 T CB 0.770 69.635 68.868 -0.004 0.000 1.079 49 T HN 0.085 nan 8.240 nan 0.000 0.516 50 P HA -0.074 nan 4.420 nan 0.000 0.217 50 P C 1.389 178.696 177.300 0.013 0.000 1.150 50 P CA 0.748 63.852 63.100 0.006 0.000 0.832 50 P CB 0.042 31.743 31.700 0.003 0.000 0.787 51 E N -0.705 119.504 120.200 0.015 0.000 2.516 51 E HA -0.008 4.343 4.350 0.002 0.000 0.199 51 E C 1.287 177.908 176.600 0.036 0.000 1.069 51 E CA 1.051 57.464 56.400 0.021 0.000 0.876 51 E CB -1.064 28.647 29.700 0.018 0.000 0.843 51 E HN 0.282 nan 8.360 nan 0.000 0.530 52 G N 1.068 109.895 108.800 0.044 0.000 2.175 52 G HA2 -0.200 3.761 3.960 0.002 0.000 0.244 52 G HA3 -0.200 3.761 3.960 0.002 0.000 0.244 52 G C -0.186 174.791 174.900 0.129 0.000 0.982 52 G CA 0.176 45.324 45.100 0.080 0.000 0.641 52 G HN 0.341 nan 8.290 nan 0.000 0.527 53 D N -0.459 119.991 120.400 0.083 0.000 2.383 53 D HA 0.559 5.200 4.640 0.002 0.000 0.248 53 D C 0.056 176.340 176.300 -0.025 0.000 1.170 53 D CA -0.089 53.961 54.000 0.083 0.000 0.977 53 D CB 1.822 42.651 40.800 0.049 0.000 1.120 53 D HN 0.227 nan 8.370 nan 0.000 0.481 54 L N 0.771 121.920 121.223 -0.123 0.000 2.343 54 L HA 0.245 4.586 4.340 0.002 0.000 0.278 54 L C -0.469 176.284 176.870 -0.196 0.000 0.996 54 L CA -0.395 54.287 54.840 -0.263 0.000 0.831 54 L CB 1.546 43.236 42.059 -0.615 0.000 1.232 54 L HN 0.251 nan 8.230 nan 0.000 0.413 55 E N 5.466 125.577 120.200 -0.147 0.000 2.130 55 E HA 0.422 4.773 4.350 0.002 0.000 0.284 55 E C -1.166 175.353 176.600 -0.135 0.000 1.018 55 E CA -0.370 55.964 56.400 -0.110 0.000 0.817 55 E CB 0.756 30.414 29.700 -0.070 0.000 1.078 55 E HN 0.637 nan 8.360 nan 0.000 0.396 56 I N 6.011 126.498 120.570 -0.138 0.000 2.362 56 I HA 0.235 4.406 4.170 0.002 0.000 0.289 56 I C -0.371 175.695 176.117 -0.085 0.000 0.994 56 I CA -0.734 60.477 61.300 -0.149 0.000 1.158 56 I CB 1.191 39.064 38.000 -0.211 0.000 1.315 56 I HN 0.412 nan 8.210 nan 0.000 0.451 57 L N 7.398 128.583 121.223 -0.063 0.000 2.276 57 L HA 0.502 4.843 4.340 0.002 0.000 0.286 57 L C -0.854 176.010 176.870 -0.010 0.000 1.061 57 L CA -0.604 54.218 54.840 -0.030 0.000 0.807 57 L CB 0.949 42.995 42.059 -0.022 0.000 1.177 57 L HN 0.405 nan 8.230 nan 0.000 0.429 58 L N 3.481 124.709 121.223 0.009 0.000 2.388 58 L HA 0.539 4.880 4.340 0.002 0.000 0.264 58 L C -0.567 176.341 176.870 0.063 0.000 0.998 58 L CA -0.496 54.369 54.840 0.041 0.000 0.817 58 L CB 1.870 43.949 42.059 0.035 0.000 1.338 58 L HN 0.460 nan 8.230 nan 0.000 0.414 59 Q N 1.676 121.548 119.800 0.120 0.000 2.312 59 Q HA 0.652 4.993 4.340 0.002 0.000 0.263 59 Q C -0.908 175.225 176.000 0.221 0.000 0.995 59 Q CA -0.947 54.942 55.803 0.144 0.000 0.853 59 Q CB 2.675 31.501 28.738 0.147 0.000 1.300 59 Q HN 0.212 nan 8.270 nan 0.000 0.448 60 K N 2.019 122.521 120.400 0.170 0.000 2.443 60 K HA 0.207 4.528 4.320 0.002 0.000 0.252 60 K C -1.516 175.208 176.600 0.208 0.000 0.933 60 K CA -0.612 55.794 56.287 0.198 0.000 0.792 60 K CB 1.397 33.959 32.500 0.104 0.000 1.185 60 K HN 0.752 nan 8.250 nan 0.000 0.425 61 W N 4.825 126.224 121.300 0.164 0.000 2.308 61 W HA 0.173 4.834 4.660 0.001 0.000 0.324 61 W C -0.927 175.639 176.519 0.078 0.000 1.387 61 W CA 0.295 57.710 57.345 0.117 0.000 1.250 61 W CB 0.405 29.947 29.460 0.137 0.000 1.257 61 W HN 0.685 nan 8.180 nan 0.000 0.554 62 E N 4.493 124.257 120.200 -0.727 0.000 2.361 62 E HA 0.184 4.535 4.350 0.002 0.000 0.270 62 E C 0.368 176.611 176.600 -0.595 0.000 0.911 62 E CA 0.397 56.504 56.400 -0.490 0.000 0.818 62 E CB 0.026 29.604 29.700 -0.203 0.000 1.332 62 E HN 0.731 nan 8.360 nan 0.000 0.402 63 N N 2.712 121.124 118.700 -0.482 0.000 2.714 63 N HA -0.294 4.447 4.740 0.002 0.000 0.253 63 N C 0.613 175.872 175.510 -0.419 0.000 1.024 63 N CA 2.193 55.073 53.050 -0.285 0.000 0.726 63 N CB -2.657 35.739 38.487 -0.152 0.000 0.908 63 N HN 1.125 nan 8.380 nan 0.000 0.542 64 D N -4.897 115.018 120.400 -0.807 0.000 2.653 64 D HA 0.160 4.801 4.640 0.002 0.000 0.184 64 D C 1.116 176.999 176.300 -0.694 0.000 0.993 64 D CA 3.141 56.731 54.000 -0.684 0.000 1.027 64 D CB -2.232 38.496 40.800 -0.120 0.000 1.089 64 D HN 2.533 nan 8.370 nan 0.000 0.447 65 E N -1.674 118.124 120.200 -0.669 0.000 3.597 65 E HA 0.765 5.116 4.350 0.002 0.000 0.372 65 E C 1.222 177.612 176.600 -0.350 0.000 0.630 65 E CA 0.453 56.625 56.400 -0.379 0.000 2.363 65 E CB 0.944 30.497 29.700 -0.245 0.000 2.062 65 E HN 1.746 nan 8.360 nan 0.000 0.569 66 C N 0.654 119.842 119.300 -0.187 0.000 3.319 66 C HA 0.688 5.149 4.460 0.002 0.000 0.258 66 C C 0.034 174.993 174.990 -0.051 0.000 1.068 66 C CA -0.285 58.684 59.018 -0.083 0.000 1.193 66 C CB -1.206 26.521 27.740 -0.022 0.000 1.770 66 C HN 1.011 nan 8.230 nan 0.000 0.604 67 A N 2.423 125.203 122.820 -0.066 0.000 2.545 67 A HA 0.489 4.810 4.320 0.002 0.000 0.253 67 A C 0.607 178.189 177.584 -0.003 0.000 1.074 67 A CA 1.104 53.118 52.037 -0.038 0.000 0.760 67 A CB 0.196 19.169 19.000 -0.045 0.000 1.005 67 A HN 1.340 nan 8.150 nan 0.000 0.506 68 Q N 2.877 122.674 119.800 -0.005 0.000 2.295 68 Q HA 0.476 4.817 4.340 0.002 0.000 0.259 68 Q C -0.196 175.806 176.000 0.004 0.000 0.976 68 Q CA -0.029 55.777 55.803 0.005 0.000 0.923 68 Q CB 0.036 28.773 28.738 -0.001 0.000 1.185 68 Q HN 0.800 nan 8.270 nan 0.000 0.410 69 K N 1.521 121.927 120.400 0.011 0.000 2.259 69 K HA 0.604 4.925 4.320 0.002 0.000 0.252 69 K C -0.870 175.729 176.600 -0.002 0.000 0.936 69 K CA -0.824 55.466 56.287 0.006 0.000 0.810 69 K CB 2.373 34.881 32.500 0.013 0.000 1.143 69 K HN 0.597 nan 8.250 nan 0.000 0.427 70 K N 3.963 124.358 120.400 -0.008 0.000 2.502 70 K HA 0.390 4.710 4.320 0.002 0.000 0.254 70 K C -1.279 175.309 176.600 -0.021 0.000 0.947 70 K CA -0.451 55.825 56.287 -0.019 0.000 0.834 70 K CB 0.826 33.315 32.500 -0.019 0.000 1.112 70 K HN 0.558 nan 8.250 nan 0.000 0.427 71 I N 5.243 125.793 120.570 -0.033 0.000 2.378 71 I HA 0.296 4.467 4.170 0.002 0.000 0.291 71 I C -0.596 175.490 176.117 -0.052 0.000 0.992 71 I CA -1.210 60.070 61.300 -0.034 0.000 1.154 71 I CB 1.569 39.550 38.000 -0.032 0.000 1.315 71 I HN 0.467 nan 8.210 nan 0.000 0.448 72 I N 5.903 126.452 120.570 -0.035 0.000 2.304 72 I HA 0.390 4.561 4.170 0.002 0.000 0.291 72 I C 0.478 176.581 176.117 -0.023 0.000 1.018 72 I CA 0.006 61.284 61.300 -0.037 0.000 1.260 72 I CB 1.350 39.340 38.000 -0.017 0.000 1.390 72 I HN 0.559 nan 8.210 nan 0.000 0.475 73 A N 6.365 129.156 122.820 -0.049 0.000 2.274 73 A HA 0.602 4.922 4.320 0.002 0.000 0.309 73 A C -0.093 177.557 177.584 0.110 0.000 1.226 73 A CA -0.592 51.451 52.037 0.009 0.000 0.853 73 A CB 0.236 19.167 19.000 -0.114 0.000 1.146 73 A HN 0.691 nan 8.150 nan 0.000 0.518 74 E N 1.849 122.150 120.200 0.167 0.000 2.197 74 E HA 0.469 4.820 4.350 0.002 0.000 0.281 74 E C 0.455 177.193 176.600 0.231 0.000 0.995 74 E CA -0.620 55.881 56.400 0.169 0.000 0.808 74 E CB 1.068 30.817 29.700 0.082 0.000 1.093 74 E HN 0.721 nan 8.360 nan 0.000 0.394 75 K N 1.548 122.083 120.400 0.225 0.000 2.414 75 K HA 0.169 4.490 4.320 0.002 0.000 0.272 75 K C 0.425 176.962 176.600 -0.105 0.000 0.993 75 K CA 0.033 56.311 56.287 -0.016 0.000 0.964 75 K CB 0.074 32.596 32.500 0.037 0.000 0.925 75 K HN 0.659 nan 8.250 nan 0.000 0.487 76 T N -1.663 112.754 114.554 -0.229 0.000 2.768 76 T HA 0.415 4.766 4.350 0.002 0.000 0.268 76 T C 0.881 175.505 174.700 -0.126 0.000 0.969 76 T CA -0.664 61.352 62.100 -0.141 0.000 1.008 76 T CB 0.832 69.617 68.868 -0.140 0.000 1.371 76 T HN 0.388 nan 8.240 nan 0.000 0.587 77 K N -0.183 120.163 120.400 -0.090 0.000 2.211 77 K HA 0.200 4.521 4.320 0.002 0.000 0.203 77 K C 0.601 177.150 176.600 -0.086 0.000 1.050 77 K CA 0.682 56.927 56.287 -0.070 0.000 0.945 77 K CB -0.389 32.083 32.500 -0.048 0.000 0.732 77 K HN 0.570 nan 8.250 nan 0.000 0.451 78 I N 4.064 124.565 120.570 -0.115 0.000 2.331 78 I HA 0.120 4.291 4.170 0.002 0.000 0.292 78 I C -2.083 173.916 176.117 -0.196 0.000 0.998 78 I CA -2.341 58.886 61.300 -0.121 0.000 1.267 78 I CB 1.422 39.362 38.000 -0.101 0.000 1.386 78 I HN -0.115 nan 8.210 nan 0.000 0.476 79 P HA 0.103 nan 4.420 nan 0.000 0.272 79 P C 0.333 177.521 177.300 -0.187 0.000 1.240 79 P CA 0.158 63.151 63.100 -0.178 0.000 0.791 79 P CB 1.234 32.896 31.700 -0.063 0.000 0.978 80 A N -0.418 122.293 122.820 -0.183 0.000 3.396 80 A HA -0.132 4.189 4.320 0.002 0.000 0.267 80 A C 0.205 177.749 177.584 -0.067 0.000 1.139 80 A CA 1.307 53.350 52.037 0.010 0.000 1.115 80 A CB -2.326 16.699 19.000 0.040 0.000 1.133 80 A HN 0.358 nan 8.150 nan 0.000 0.920 81 V N -0.054 119.578 119.914 -0.472 0.000 2.531 81 V HA 0.764 4.885 4.120 0.002 0.000 0.301 81 V C -0.684 175.009 176.094 -0.667 0.000 1.034 81 V CA -0.463 61.651 62.300 -0.311 0.000 0.865 81 V CB 1.532 33.258 31.823 -0.163 0.000 0.995 81 V HN 0.513 nan 8.190 nan 0.000 0.424 82 F N 2.220 122.165 119.950 -0.008 0.000 2.565 82 F HA 0.591 5.119 4.527 0.002 0.000 0.313 82 F C 0.201 175.997 175.800 -0.007 0.000 1.091 82 F CA -1.117 56.874 58.000 -0.015 0.000 0.915 82 F CB 1.896 40.874 39.000 -0.037 0.000 1.208 82 F HN 0.255 nan 8.300 nan 0.000 0.453 83 K N 3.326 123.813 120.400 0.146 0.000 2.249 83 K HA 0.432 4.753 4.320 0.002 0.000 0.280 83 K C 0.788 177.446 176.600 0.096 0.000 1.033 83 K CA -0.361 55.980 56.287 0.090 0.000 0.946 83 K CB 1.428 33.959 32.500 0.052 0.000 1.005 83 K HN 0.596 nan 8.250 nan 0.000 0.469 84 I N 1.165 121.777 120.570 0.070 0.000 2.094 84 I HA -0.173 3.998 4.170 0.002 0.000 0.234 84 I C 1.073 177.209 176.117 0.031 0.000 1.063 84 I CA 1.450 62.777 61.300 0.046 0.000 1.328 84 I CB -1.059 36.965 38.000 0.042 0.000 1.058 84 I HN 0.859 nan 8.210 nan 0.000 0.400 85 D N 0.902 121.322 120.400 0.033 0.000 2.873 85 D HA 0.106 4.747 4.640 0.002 0.000 0.228 85 D C 0.278 176.590 176.300 0.020 0.000 1.122 85 D CA 0.524 54.538 54.000 0.024 0.000 0.758 85 D CB -1.833 38.980 40.800 0.020 0.000 1.094 85 D HN 0.871 nan 8.370 nan 0.000 0.434 86 A N -1.224 121.610 122.820 0.024 0.000 2.242 86 A HA 0.872 5.193 4.320 0.002 0.000 0.304 86 A C 1.632 179.229 177.584 0.021 0.000 1.100 86 A CA 0.190 52.240 52.037 0.021 0.000 0.860 86 A CB 0.683 19.698 19.000 0.025 0.000 1.168 86 A HN 0.838 nan 8.150 nan 0.000 0.503 87 L N -0.532 120.702 121.223 0.019 0.000 2.270 87 L HA -0.010 4.331 4.340 0.002 0.000 0.210 87 L C 2.749 179.630 176.870 0.019 0.000 1.104 87 L CA 1.296 56.146 54.840 0.017 0.000 0.804 87 L CB -0.791 41.277 42.059 0.015 0.000 0.937 87 L HN 0.941 nan 8.230 nan 0.000 0.450 88 N N -0.147 118.566 118.700 0.022 0.000 2.368 88 N HA -0.022 4.719 4.740 0.002 0.000 0.178 88 N C 0.944 176.470 175.510 0.026 0.000 1.021 88 N CA 0.444 53.508 53.050 0.023 0.000 0.875 88 N CB 0.202 38.703 38.487 0.024 0.000 1.020 88 N HN 0.177 nan 8.380 nan 0.000 0.433 89 E N -2.420 117.799 120.200 0.031 0.000 2.249 89 E HA 0.679 5.030 4.350 0.002 0.000 0.263 89 E C 0.387 177.009 176.600 0.038 0.000 0.950 89 E CA 0.277 56.699 56.400 0.038 0.000 0.827 89 E CB 1.606 31.335 29.700 0.048 0.000 1.220 89 E HN 0.436 nan 8.360 nan 0.000 0.411 90 N N -0.279 118.446 118.700 0.042 0.000 2.011 90 N HA 0.279 5.020 4.740 0.002 0.000 0.228 90 N C -0.204 175.337 175.510 0.052 0.000 1.378 90 N CA 0.502 53.576 53.050 0.041 0.000 0.852 90 N CB 0.441 38.946 38.487 0.031 0.000 1.111 90 N HN 0.436 nan 8.380 nan 0.000 0.497 91 K N 0.164 120.602 120.400 0.064 0.000 2.435 91 K HA 0.858 5.179 4.320 0.002 0.000 0.251 91 K C -1.433 175.237 176.600 0.117 0.000 0.954 91 K CA -0.564 55.772 56.287 0.080 0.000 0.820 91 K CB 1.738 34.274 32.500 0.061 0.000 1.292 91 K HN 0.477 nan 8.250 nan 0.000 0.436 92 V N 2.997 123.005 119.914 0.157 0.000 2.482 92 V HA 0.478 4.598 4.120 0.002 0.000 0.295 92 V C -1.341 174.901 176.094 0.246 0.000 1.026 92 V CA -0.968 61.459 62.300 0.211 0.000 0.856 92 V CB 1.328 33.253 31.823 0.170 0.000 1.001 92 V HN 0.720 nan 8.190 nan 0.000 0.424 93 L N 5.891 127.250 121.223 0.227 0.000 2.280 93 L HA 0.541 4.882 4.340 0.002 0.000 0.287 93 L C 0.031 177.032 176.870 0.219 0.000 1.023 93 L CA -0.604 54.350 54.840 0.189 0.000 0.819 93 L CB 1.427 43.561 42.059 0.125 0.000 1.212 93 L HN 0.335 nan 8.230 nan 0.000 0.420 94 V N 5.275 125.309 119.914 0.200 0.000 2.408 94 V HA 0.188 4.309 4.120 0.002 0.000 0.267 94 V C 1.482 177.645 176.094 0.115 0.000 1.047 94 V CA -0.168 62.224 62.300 0.152 0.000 0.937 94 V CB 1.272 33.169 31.823 0.123 0.000 0.999 94 V HN 0.667 nan 8.190 nan 0.000 0.472 95 L N 2.701 123.996 121.223 0.120 0.000 2.102 95 L HA 0.284 4.625 4.340 0.002 0.000 0.202 95 L C 0.673 177.594 176.870 0.083 0.000 1.076 95 L CA 0.966 55.865 54.840 0.100 0.000 0.761 95 L CB 0.117 42.246 42.059 0.117 0.000 0.921 95 L HN 0.744 nan 8.230 nan 0.000 0.444 96 D N -2.215 118.237 120.400 0.086 0.000 2.683 96 D HA 0.384 5.025 4.640 0.002 0.000 0.246 96 D C -1.039 175.245 176.300 -0.027 0.000 1.238 96 D CA -0.216 53.824 54.000 0.067 0.000 0.759 96 D CB 1.955 42.861 40.800 0.178 0.000 1.349 96 D HN -0.107 nan 8.370 nan 0.000 0.426 97 T N 0.178 114.577 114.554 -0.258 0.000 2.907 97 T HA 0.326 4.677 4.350 0.002 0.000 0.344 97 T C -1.438 172.792 174.700 -0.784 0.000 1.675 97 T CA -0.246 61.434 62.100 -0.699 0.000 1.076 97 T CB 1.008 69.522 68.868 -0.589 0.000 1.483 97 T HN 0.435 nan 8.240 nan 0.000 0.487 98 D N 1.569 121.446 120.400 -0.872 0.000 2.402 98 D HA 0.101 4.742 4.640 0.002 0.000 0.216 98 D C 0.728 176.958 176.300 -0.116 0.000 1.128 98 D CA -0.092 53.684 54.000 -0.373 0.000 0.833 98 D CB -0.211 40.498 40.800 -0.152 0.000 0.971 98 D HN 0.691 nan 8.370 nan 0.000 0.503 99 Y N 0.168 120.432 120.300 -0.060 0.000 3.301 99 Y HA -0.429 4.122 4.550 0.002 0.000 0.459 99 Y C 2.379 178.342 175.900 0.106 0.000 1.135 99 Y CA 2.421 60.571 58.100 0.082 0.000 2.611 99 Y CB -1.713 36.773 38.460 0.043 0.000 0.841 99 Y HN 0.414 nan 8.280 nan 0.000 0.522 100 K N -0.049 120.454 120.400 0.171 0.000 2.308 100 K HA 0.309 4.630 4.320 0.002 0.000 0.197 100 K C 1.778 178.399 176.600 0.035 0.000 1.049 100 K CA 1.428 57.764 56.287 0.082 0.000 0.991 100 K CB 0.064 32.614 32.500 0.083 0.000 0.836 100 K HN 0.534 nan 8.250 nan 0.000 0.500 101 K N -1.813 118.638 120.400 0.084 0.000 2.485 101 K HA 0.204 4.525 4.320 0.002 0.000 0.200 101 K C -0.025 176.760 176.600 0.308 0.000 1.344 101 K CA 0.048 56.429 56.287 0.157 0.000 0.948 101 K CB 0.595 33.235 32.500 0.233 0.000 1.454 101 K HN 0.504 nan 8.250 nan 0.000 0.502 102 Y N -0.929 119.530 120.300 0.266 0.000 2.634 102 Y HA 0.731 5.282 4.550 0.001 0.000 0.340 102 Y C -1.506 174.547 175.900 0.255 0.000 1.058 102 Y CA -1.573 56.708 58.100 0.302 0.000 1.081 102 Y CB 1.283 39.833 38.460 0.150 0.000 1.295 102 Y HN -0.131 nan 8.280 nan 0.000 0.487 103 L N 2.317 123.647 121.223 0.177 0.000 2.588 103 L HA 0.548 4.889 4.340 0.002 0.000 0.263 103 L C -2.098 174.807 176.870 0.058 0.000 0.935 103 L CA -0.582 54.183 54.840 -0.125 0.000 0.891 103 L CB 1.896 43.560 42.059 -0.658 0.000 1.318 103 L HN 0.769 nan 8.230 nan 0.000 0.409 104 L N 5.536 126.828 121.223 0.114 0.000 2.313 104 L HA 0.656 4.997 4.340 0.002 0.000 0.283 104 L C -0.892 176.105 176.870 0.213 0.000 1.013 104 L CA -0.615 54.323 54.840 0.163 0.000 0.816 104 L CB 1.404 43.609 42.059 0.243 0.000 1.236 104 L HN 0.555 nan 8.230 nan 0.000 0.419 105 F N 1.534 121.486 119.950 0.003 0.000 2.645 105 F HA 0.829 5.357 4.527 0.001 0.000 0.310 105 F C -1.131 174.698 175.800 0.049 0.000 1.102 105 F CA -1.084 56.919 58.000 0.005 0.000 0.952 105 F CB 1.292 40.250 39.000 -0.070 0.000 1.326 105 F HN 0.347 nan 8.300 nan 0.000 0.456 106 c N 2.736 121.391 118.600 0.093 0.000 2.802 106 c HA 0.777 5.348 4.570 0.002 0.000 0.307 106 c C -0.473 173.705 174.090 0.146 0.000 1.222 106 c CA -0.851 55.471 56.329 -0.012 0.000 1.580 106 c CB 1.790 44.318 42.510 0.030 0.000 2.119 106 c HN 0.907 nan 8.230 nan 0.000 0.479 107 M N 2.144 121.792 119.600 0.080 0.000 2.436 107 M HA 0.534 5.015 4.480 0.002 0.000 0.331 107 M C -0.425 175.917 176.300 0.070 0.000 1.135 107 M CA -0.004 55.371 55.300 0.125 0.000 0.987 107 M CB 1.914 34.592 32.600 0.130 0.000 1.687 107 M HN 0.825 nan 8.290 nan 0.000 0.445 108 E N 1.759 122.002 120.200 0.071 0.000 2.416 108 E HA 0.320 4.671 4.350 0.002 0.000 0.273 108 E C -1.589 175.037 176.600 0.044 0.000 0.935 108 E CA -0.666 55.763 56.400 0.049 0.000 0.784 108 E CB 1.993 31.720 29.700 0.045 0.000 1.301 108 E HN 0.630 nan 8.360 nan 0.000 0.454 109 N N 1.948 120.668 118.700 0.033 0.000 2.898 109 N HA 0.059 4.800 4.740 0.002 0.000 0.245 109 N C -1.284 174.240 175.510 0.023 0.000 1.185 109 N CA -0.246 52.821 53.050 0.028 0.000 0.879 109 N CB 0.959 39.460 38.487 0.024 0.000 1.157 109 N HN 0.458 nan 8.380 nan 0.000 0.503 110 S N 2.255 117.969 115.700 0.023 0.000 2.589 110 S HA 0.397 4.868 4.470 0.002 0.000 0.306 110 S C 0.969 175.578 174.600 0.015 0.000 1.221 110 S CA 0.498 58.709 58.200 0.018 0.000 1.159 110 S CB 0.254 63.463 63.200 0.016 0.000 0.990 110 S HN 0.735 nan 8.310 nan 0.000 0.514 111 A N 1.612 124.439 122.820 0.013 0.000 2.461 111 A HA 0.375 4.696 4.320 0.002 0.000 0.219 111 A C 0.641 178.232 177.584 0.011 0.000 2.851 111 A CA 0.393 52.436 52.037 0.011 0.000 1.576 111 A CB -1.180 17.826 19.000 0.011 0.000 0.197 111 A HN 1.612 nan 8.150 nan 0.000 0.539 112 E N 0.094 120.302 120.200 0.013 0.000 4.230 112 E HA 0.590 4.941 4.350 0.002 0.000 0.216 112 E C -1.759 174.850 176.600 0.014 0.000 1.132 112 E CA -0.373 56.035 56.400 0.012 0.000 1.404 112 E CB 0.039 29.747 29.700 0.013 0.000 1.183 112 E HN 0.293 nan 8.360 nan 0.000 0.431 113 P HA -0.208 nan 4.420 nan 0.000 0.216 113 P C 1.910 179.219 177.300 0.015 0.000 1.150 113 P CA 2.497 65.605 63.100 0.014 0.000 0.843 113 P CB 0.286 31.993 31.700 0.012 0.000 0.787 114 E N 0.211 120.420 120.200 0.015 0.000 2.045 114 E HA -0.242 4.109 4.350 0.002 0.000 0.212 114 E C 1.024 177.638 176.600 0.025 0.000 1.039 114 E CA 1.492 57.903 56.400 0.018 0.000 0.860 114 E CB -1.303 28.406 29.700 0.015 0.000 0.776 114 E HN 0.333 nan 8.360 nan 0.000 0.467 115 Q N -1.253 118.560 119.800 0.022 0.000 2.695 115 Q HA 0.609 4.950 4.340 0.002 0.000 0.246 115 Q C -0.852 175.161 176.000 0.022 0.000 0.961 115 Q CA 0.052 55.871 55.803 0.027 0.000 0.708 115 Q CB 1.465 30.219 28.738 0.026 0.000 1.282 115 Q HN 0.308 nan 8.270 nan 0.000 0.482 116 S N 0.023 115.737 115.700 0.023 0.000 2.551 116 S HA 0.031 4.502 4.470 0.002 0.000 0.236 116 S C -0.030 174.583 174.600 0.021 0.000 0.915 116 S CA -0.427 57.786 58.200 0.022 0.000 1.525 116 S CB 0.572 63.786 63.200 0.022 0.000 1.256 116 S HN 0.415 nan 8.310 nan 0.000 0.641 117 L N 3.713 124.948 121.223 0.019 0.000 2.455 117 L HA 0.490 4.831 4.340 0.002 0.000 0.272 117 L C -0.852 176.020 176.870 0.003 0.000 1.174 117 L CA 0.663 55.510 54.840 0.012 0.000 0.869 117 L CB 0.570 42.633 42.059 0.007 0.000 1.130 117 L HN 0.058 nan 8.230 nan 0.000 0.474 118 V N 4.809 124.717 119.914 -0.010 0.000 2.655 118 V HA 0.389 4.510 4.120 0.002 0.000 0.301 118 V C -0.653 175.386 176.094 -0.091 0.000 1.082 118 V CA -0.682 61.597 62.300 -0.033 0.000 0.899 118 V CB 1.539 33.341 31.823 -0.035 0.000 1.014 118 V HN 0.928 nan 8.190 nan 0.000 0.429 119 c N 4.040 122.606 118.600 -0.057 0.000 2.493 119 c HA 0.813 5.384 4.570 0.002 0.000 0.326 119 c C -0.181 173.874 174.090 -0.059 0.000 1.200 119 c CA -0.761 55.525 56.329 -0.072 0.000 1.739 119 c CB 1.559 44.144 42.510 0.126 0.000 2.300 119 c HN 0.900 nan 8.230 nan 0.000 0.500 120 Q N 0.140 119.697 119.800 -0.404 0.000 2.359 120 Q HA 0.474 4.815 4.340 0.002 0.000 0.274 120 Q C -1.326 174.283 176.000 -0.651 0.000 1.074 120 Q CA -0.347 55.148 55.803 -0.514 0.000 0.810 120 Q CB 2.416 30.820 28.738 -0.556 0.000 1.342 120 Q HN 0.871 nan 8.270 nan 0.000 0.427 121 C N 4.363 123.124 119.300 -0.898 0.000 2.255 121 C HA 0.626 5.087 4.460 0.002 0.000 0.326 121 C C -0.680 174.208 174.990 -0.171 0.000 1.258 121 C CA -0.349 58.270 59.018 -0.664 0.000 1.676 121 C CB -0.940 26.239 27.740 -0.935 0.000 2.314 121 C HN 0.686 nan 8.230 nan 0.000 0.509 122 L N 7.022 128.265 121.223 0.032 0.000 2.325 122 L HA 0.796 5.137 4.340 0.002 0.000 0.278 122 L C -0.063 177.077 176.870 0.449 0.000 1.023 122 L CA -0.541 54.433 54.840 0.222 0.000 0.811 122 L CB 1.741 43.881 42.059 0.136 0.000 1.249 122 L HN 0.605 nan 8.230 nan 0.000 0.431 123 V N -0.498 119.729 119.914 0.522 0.000 2.914 123 V HA 0.536 4.657 4.120 0.002 0.000 0.314 123 V C 0.725 177.005 176.094 0.309 0.000 1.084 123 V CA -0.966 61.609 62.300 0.458 0.000 0.963 123 V CB 2.181 34.173 31.823 0.283 0.000 1.025 123 V HN 0.671 nan 8.190 nan 0.000 0.432 124 R N 1.095 121.552 120.500 -0.072 0.000 2.075 124 R HA 0.040 4.381 4.340 0.002 0.000 0.232 124 R C 1.020 177.303 176.300 -0.027 0.000 1.126 124 R CA 1.665 57.508 56.100 -0.429 0.000 0.963 124 R CB -0.252 29.769 30.300 -0.464 0.000 0.858 124 R HN 1.002 nan 8.270 nan 0.000 0.435 125 T N -1.852 112.766 114.554 0.107 0.000 2.932 125 T HA 0.351 4.702 4.350 0.002 0.000 0.289 125 T C -2.181 172.493 174.700 -0.043 0.000 1.039 125 T CA -1.930 60.245 62.100 0.126 0.000 1.024 125 T CB 2.814 71.690 68.868 0.014 0.000 1.090 125 T HN -0.094 nan 8.240 nan 0.000 0.496 126 P HA 0.044 nan 4.420 nan 0.000 0.245 126 P C 0.484 177.624 177.300 -0.265 0.000 1.212 126 P CA 0.219 62.916 63.100 -0.672 0.000 0.774 126 P CB 0.128 31.353 31.700 -0.792 0.000 0.999 127 E N 0.564 120.682 120.200 -0.137 0.000 4.616 127 E HA 0.406 4.757 4.350 0.002 0.000 0.487 127 E C -0.001 176.579 176.600 -0.033 0.000 1.290 127 E CA -0.767 55.592 56.400 -0.067 0.000 3.081 127 E CB -0.040 29.639 29.700 -0.035 0.000 1.792 127 E HN -0.062 nan 8.360 nan 0.000 0.672 128 V N -0.028 119.884 119.914 -0.003 0.000 2.971 128 V HA 0.359 4.480 4.120 0.002 0.000 0.281 128 V C -1.804 174.306 176.094 0.026 0.000 1.470 128 V CA -0.849 61.463 62.300 0.020 0.000 0.966 128 V CB 2.093 33.926 31.823 0.018 0.000 1.156 128 V HN 0.601 nan 8.190 nan 0.000 0.441 129 D N 2.081 122.504 120.400 0.040 0.000 2.671 129 D HA 0.433 5.074 4.640 0.002 0.000 0.232 129 D C 0.434 176.753 176.300 0.032 0.000 1.114 129 D CA 0.375 54.396 54.000 0.035 0.000 0.858 129 D CB 2.874 43.700 40.800 0.044 0.000 1.544 129 D HN 0.803 nan 8.370 nan 0.000 0.471 130 D N 1.461 121.874 120.400 0.021 0.000 2.363 130 D HA -0.139 4.502 4.640 0.002 0.000 0.220 130 D C 1.051 177.351 176.300 0.000 0.000 0.994 130 D CA 0.318 54.327 54.000 0.015 0.000 0.890 130 D CB 0.522 41.329 40.800 0.011 0.000 0.906 130 D HN 0.338 nan 8.370 nan 0.000 0.530 131 E N 2.051 122.247 120.200 -0.007 0.000 2.017 131 E HA -0.122 4.229 4.350 0.002 0.000 0.193 131 E C 2.196 178.725 176.600 -0.118 0.000 0.997 131 E CA 2.057 58.426 56.400 -0.052 0.000 0.804 131 E CB -0.675 29.007 29.700 -0.030 0.000 0.757 131 E HN 0.211 nan 8.360 nan 0.000 0.448 132 A N 0.626 123.394 122.820 -0.086 0.000 1.958 132 A HA -0.204 4.117 4.320 0.002 0.000 0.221 132 A C 2.400 179.965 177.584 -0.032 0.000 1.178 132 A CA 1.793 53.768 52.037 -0.102 0.000 0.642 132 A CB -0.853 18.187 19.000 0.067 0.000 0.816 132 A HN 0.388 nan 8.150 nan 0.000 0.453 133 L N -1.230 120.009 121.223 0.026 0.000 2.240 133 L HA -0.074 4.267 4.340 0.002 0.000 0.211 133 L C 2.604 179.523 176.870 0.082 0.000 1.106 133 L CA 0.704 55.606 54.840 0.103 0.000 0.793 133 L CB -0.367 41.747 42.059 0.091 0.000 0.927 133 L HN 0.352 nan 8.230 nan 0.000 0.446 134 E N 0.463 120.667 120.200 0.008 0.000 2.047 134 E HA -0.159 4.192 4.350 0.002 0.000 0.191 134 E C 2.145 178.733 176.600 -0.020 0.000 0.987 134 E CA 0.917 57.310 56.400 -0.012 0.000 0.799 134 E CB 0.055 29.735 29.700 -0.033 0.000 0.752 134 E HN 0.289 nan 8.360 nan 0.000 0.449 135 K N 0.367 120.725 120.400 -0.070 0.000 2.032 135 K HA -0.163 4.158 4.320 0.002 0.000 0.209 135 K C 2.142 178.773 176.600 0.053 0.000 1.048 135 K CA 0.801 57.041 56.287 -0.077 0.000 0.927 135 K CB -0.751 31.571 32.500 -0.297 0.000 0.712 135 K HN 0.131 nan 8.250 nan 0.000 0.441 136 F N 2.738 122.640 119.950 -0.080 0.000 2.134 136 F HA -0.178 4.350 4.527 0.001 0.000 0.299 136 F C 1.505 177.283 175.800 -0.036 0.000 1.097 136 F CA 1.518 59.496 58.000 -0.036 0.000 1.264 136 F CB -0.417 38.572 39.000 -0.017 0.000 1.001 136 F HN 0.058 nan 8.300 nan 0.000 0.479 137 D N -0.230 120.123 120.400 -0.077 0.000 2.178 137 D HA -0.176 4.465 4.640 0.002 0.000 0.202 137 D C 2.235 178.444 176.300 -0.151 0.000 0.974 137 D CA 1.259 55.150 54.000 -0.182 0.000 0.841 137 D CB -0.198 40.554 40.800 -0.080 0.000 0.953 137 D HN 0.268 nan 8.370 nan 0.000 0.478 138 K N 0.456 120.806 120.400 -0.084 0.000 2.057 138 K HA -0.098 4.222 4.320 0.002 0.000 0.207 138 K C 1.918 178.474 176.600 -0.072 0.000 1.049 138 K CA 1.287 57.537 56.287 -0.062 0.000 0.931 138 K CB -0.047 32.434 32.500 -0.031 0.000 0.714 138 K HN 0.091 nan 8.250 nan 0.000 0.440 139 A N 1.139 123.913 122.820 -0.076 0.000 1.968 139 A HA -0.006 4.315 4.320 0.002 0.000 0.217 139 A C 1.957 179.462 177.584 -0.132 0.000 1.169 139 A CA 0.867 52.864 52.037 -0.067 0.000 0.638 139 A CB -0.341 18.660 19.000 0.002 0.000 0.812 139 A HN 0.327 nan 8.150 nan 0.000 0.446 140 L N -1.098 119.979 121.223 -0.243 0.000 2.492 140 L HA -0.032 4.309 4.340 0.002 0.000 0.223 140 L C 2.912 179.674 176.870 -0.180 0.000 1.132 140 L CA 0.702 55.385 54.840 -0.262 0.000 0.850 140 L CB -1.006 40.794 42.059 -0.431 0.000 0.966 140 L HN 0.487 nan 8.230 nan 0.000 0.454 141 K N 1.639 121.954 120.400 -0.143 0.000 2.015 141 K HA -0.154 4.167 4.320 0.002 0.000 0.220 141 K C 1.831 178.376 176.600 -0.091 0.000 1.055 141 K CA 1.984 58.208 56.287 -0.106 0.000 0.951 141 K CB -1.307 31.146 32.500 -0.078 0.000 0.725 141 K HN 0.435 nan 8.250 nan 0.000 0.449 142 A N 0.262 123.037 122.820 -0.075 0.000 2.503 142 A HA 0.533 4.854 4.320 0.002 0.000 0.263 142 A C 0.172 177.717 177.584 -0.066 0.000 1.360 142 A CA -0.257 51.744 52.037 -0.060 0.000 0.969 142 A CB -0.516 18.459 19.000 -0.042 0.000 1.000 142 A HN 0.405 nan 8.150 nan 0.000 0.530 143 L N 0.276 121.444 121.223 -0.092 0.000 2.365 143 L HA 0.390 4.731 4.340 0.002 0.000 0.273 143 L C -1.982 174.816 176.870 -0.120 0.000 1.000 143 L CA -2.127 52.658 54.840 -0.093 0.000 0.819 143 L CB 2.310 44.307 42.059 -0.104 0.000 1.284 143 L HN 0.046 nan 8.230 nan 0.000 0.418 144 P HA 0.033 nan 4.420 nan 0.000 0.238 144 P C -0.460 176.705 177.300 -0.225 0.000 1.714 144 P CA -0.145 62.875 63.100 -0.134 0.000 0.908 144 P CB 0.019 31.712 31.700 -0.012 0.000 1.893 145 M N 1.016 120.456 119.600 -0.267 0.000 2.219 145 M HA 0.100 4.581 4.480 0.002 0.000 0.353 145 M C 1.202 177.255 176.300 -0.410 0.000 1.304 145 M CA 0.276 55.434 55.300 -0.237 0.000 1.115 145 M CB -0.258 32.230 32.600 -0.188 0.000 1.664 145 M HN 0.223 nan 8.290 nan 0.000 0.459 146 H N 2.239 121.288 119.070 -0.035 0.000 3.058 146 H HA 0.465 5.022 4.556 0.002 0.000 0.266 146 H C -0.443 174.870 175.328 -0.026 0.000 1.135 146 H CA 0.125 56.156 56.048 -0.028 0.000 1.174 146 H CB 1.566 31.315 29.762 -0.022 0.000 1.581 146 H HN 0.571 nan 8.280 nan 0.000 0.553 147 I N 0.957 121.550 120.570 0.038 0.000 2.680 147 I HA 0.403 4.574 4.170 0.002 0.000 0.291 147 I C -1.524 174.589 176.117 -0.005 0.000 1.244 147 I CA -0.909 60.403 61.300 0.019 0.000 1.042 147 I CB 2.308 40.325 38.000 0.029 0.000 1.277 147 I HN -0.138 nan 8.210 nan 0.000 0.423 148 R N 6.832 127.322 120.500 -0.016 0.000 2.575 148 R HA 0.771 5.112 4.340 0.002 0.000 0.293 148 R C -2.365 173.918 176.300 -0.029 0.000 0.983 148 R CA -0.400 55.693 56.100 -0.012 0.000 0.887 148 R CB 1.623 31.902 30.300 -0.035 0.000 1.184 148 R HN 0.653 nan 8.270 nan 0.000 0.445 149 L N 1.992 123.203 121.223 -0.021 0.000 2.386 149 L HA 0.630 4.971 4.340 0.002 0.000 0.271 149 L C -0.497 176.270 176.870 -0.171 0.000 0.993 149 L CA -0.750 53.991 54.840 -0.164 0.000 0.819 149 L CB 2.357 44.279 42.059 -0.227 0.000 1.294 149 L HN 0.636 nan 8.230 nan 0.000 0.414 150 S N 2.015 117.543 115.700 -0.288 0.000 2.502 150 S HA 0.737 5.207 4.470 0.002 0.000 0.304 150 S C -1.112 173.302 174.600 -0.311 0.000 1.097 150 S CA -0.404 57.706 58.200 -0.150 0.000 1.045 150 S CB 0.614 63.786 63.200 -0.048 0.000 1.019 150 S HN 0.300 nan 8.310 nan 0.000 0.481 151 F N 3.905 123.891 119.950 0.061 0.000 2.443 151 F HA 0.531 5.059 4.527 0.001 0.000 0.335 151 F C 1.141 176.959 175.800 0.029 0.000 1.104 151 F CA -0.577 57.456 58.000 0.055 0.000 1.013 151 F CB 1.793 40.844 39.000 0.085 0.000 1.136 151 F HN 0.688 nan 8.300 nan 0.000 0.470 152 N N 1.697 120.514 118.700 0.196 0.000 1.986 152 N HA 0.206 4.947 4.740 0.002 0.000 0.227 152 N C -2.069 173.494 175.510 0.088 0.000 1.387 152 N CA -0.411 52.701 53.050 0.104 0.000 0.810 152 N CB -0.039 38.478 38.487 0.049 0.000 1.140 152 N HN 0.168 nan 8.380 nan 0.000 0.504 153 P HA 0.119 nan 4.420 nan 0.000 0.244 153 P C -0.922 176.406 177.300 0.046 0.000 1.211 153 P CA 1.054 64.205 63.100 0.085 0.000 0.760 153 P CB -0.066 31.712 31.700 0.129 0.000 0.961 154 T N -4.581 110.002 114.554 0.049 0.000 0.541 154 T HA -0.117 4.234 4.350 0.002 0.000 0.774 154 T C 1.106 175.773 174.700 -0.055 0.000 0.992 154 T CA 0.259 62.349 62.100 -0.016 0.000 4.077 154 T CB -0.954 67.889 68.868 -0.041 0.000 2.303 154 T HN 0.209 nan 8.240 nan 0.000 0.398 155 Q N 1.274 120.992 119.800 -0.135 0.000 2.297 155 Q HA 0.215 4.556 4.340 0.002 0.000 0.204 155 Q C 2.498 178.429 176.000 -0.114 0.000 0.962 155 Q CA 1.953 57.657 55.803 -0.165 0.000 0.879 155 Q CB -0.630 27.789 28.738 -0.532 0.000 0.947 155 Q HN 0.804 nan 8.270 nan 0.000 0.462 156 L N -0.284 120.855 121.223 -0.141 0.000 2.081 156 L HA -0.079 4.261 4.340 0.002 0.000 0.212 156 L C 0.114 176.965 176.870 -0.032 0.000 1.080 156 L CA 1.194 55.996 54.840 -0.063 0.000 0.754 156 L CB -0.438 41.585 42.059 -0.062 0.000 0.893 156 L HN 0.599 nan 8.230 nan 0.000 0.433 157 E N -2.154 118.013 120.200 -0.056 0.000 7.399 157 E HA -0.074 4.277 4.350 0.002 0.000 0.460 157 E C -0.249 176.325 176.600 -0.043 0.000 0.557 157 E CA 0.459 56.814 56.400 -0.074 0.000 1.613 157 E CB -0.451 29.195 29.700 -0.090 0.000 0.931 157 E HN 0.310 nan 8.360 nan 0.000 0.262 158 E N 0.176 120.350 120.200 -0.043 0.000 2.921 158 E HA 0.486 4.837 4.350 0.002 0.000 0.203 158 E C 0.448 177.037 176.600 -0.018 0.000 0.975 158 E CA 0.908 57.301 56.400 -0.012 0.000 1.225 158 E CB 1.215 30.918 29.700 0.006 0.000 1.048 158 E HN 0.722 nan 8.360 nan 0.000 0.477 159 Q N -1.126 118.640 119.800 -0.056 0.000 1.906 159 Q HA 0.576 4.917 4.340 0.002 0.000 0.199 159 Q C 1.157 177.125 176.000 -0.054 0.000 0.816 159 Q CA 0.788 56.556 55.803 -0.058 0.000 0.951 159 Q CB -1.282 27.398 28.738 -0.096 0.000 1.246 159 Q HN 2.068 nan 8.270 nan 0.000 0.407 160 C N 0.000 119.286 119.300 -0.023 0.000 2.653 160 C HA 0.000 4.461 4.460 0.002 0.000 0.325 160 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 160 C CB 0.000 27.818 27.740 0.130 0.000 2.134 160 C HN 0.000 nan 8.230 nan 0.000 0.568