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 3bba_1_B DATA FIRST_RESID 112 DATA SEQUENCE VIKPDPSKYA AEVSTLLTTT WGQQMPYNKL LPKTKKGRLI TGCVATATAQ DATA SEQUENCE VLNYFKYPVR GIGSHTVHYP ANDPSGTAIS ADFGNTTYDW ANMKDNYSGN DATA SEQUENCE YTEAEANAVA TLMLHCGVAS EMQYGGPNEG SGAYMTDCAA GLRTYFGFTD DATA SEQUENCE AEYITRANYT DEQWMDIVFS ELTKGHPLIY GGVSPGSMGQ DAGHAFVIDG DATA SEQUENCE YNKAGLVSVN WGWNGDVDGY YKIDLLNPGN MYSFTAEQDM VRGVYGKPLE 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 112 V HA 0.000 nan 4.120 nan 0.000 0.244 112 V C 0.000 176.148 176.094 0.091 0.000 1.182 112 V CA 0.000 62.349 62.300 0.082 0.000 1.235 112 V CB 0.000 31.874 31.823 0.085 0.000 1.184 113 I N 3.450 124.087 120.570 0.112 0.000 2.519 113 I HA 0.565 4.735 4.170 0.000 0.000 0.287 113 I C -0.195 176.025 176.117 0.171 0.000 1.047 113 I CA 0.073 61.450 61.300 0.129 0.000 1.381 113 I CB 0.857 38.940 38.000 0.138 0.000 1.417 113 I HN 0.585 nan 8.210 nan 0.000 0.540 114 K N 6.782 127.244 120.400 0.103 0.000 2.203 114 K HA 0.510 4.830 4.320 0.000 0.000 0.251 114 K C -2.505 173.977 176.600 -0.197 0.000 0.944 114 K CA -1.800 54.485 56.287 -0.004 0.000 0.829 114 K CB 1.295 33.787 32.500 -0.013 0.000 1.125 114 K HN 0.513 nan 8.250 nan 0.000 0.430 115 P HA -0.044 nan 4.420 nan 0.000 0.266 115 P C -0.835 176.326 177.300 -0.232 0.000 1.215 115 P CA -0.002 62.564 63.100 -0.891 0.000 0.763 115 P CB 0.397 31.384 31.700 -1.187 0.000 0.806 116 D N 5.529 125.928 120.400 -0.003 0.000 2.338 116 D HA 0.080 4.721 4.640 0.000 0.000 0.255 116 D C -1.565 174.749 176.300 0.024 0.000 1.237 116 D CA -2.120 51.902 54.000 0.036 0.000 0.883 116 D CB 0.800 41.637 40.800 0.062 0.000 1.087 116 D HN 0.168 nan 8.370 nan 0.000 0.485 117 P HA -0.032 nan 4.420 nan 0.000 0.236 117 P C 0.928 178.206 177.300 -0.037 0.000 1.177 117 P CA 0.449 63.547 63.100 -0.003 0.000 0.773 117 P CB 0.115 31.811 31.700 -0.007 0.000 0.878 118 S N -1.321 114.341 115.700 -0.064 0.000 2.562 118 S HA 0.108 4.578 4.470 0.000 0.000 0.221 118 S C 1.478 175.984 174.600 -0.158 0.000 0.975 118 S CA 0.352 58.500 58.200 -0.086 0.000 0.918 118 S CB -0.492 62.667 63.200 -0.069 0.000 0.772 118 S HN 0.164 nan 8.310 nan 0.000 0.531 119 K N -0.527 119.712 120.400 -0.268 0.000 2.380 119 K HA 0.283 4.603 4.320 0.000 0.000 0.200 119 K C -0.324 175.889 176.600 -0.645 0.000 1.201 119 K CA 0.380 56.327 56.287 -0.567 0.000 0.916 119 K CB 0.308 32.257 32.500 -0.919 0.000 1.187 119 K HN 0.430 nan 8.250 nan 0.000 0.498 120 Y N 0.546 120.833 120.300 -0.021 0.000 2.773 120 Y HA 0.552 5.102 4.550 0.000 0.000 0.323 120 Y C 0.048 175.966 175.900 0.030 0.000 1.183 120 Y CA -1.688 56.418 58.100 0.010 0.000 1.144 120 Y CB 0.542 38.994 38.460 -0.014 0.000 1.340 120 Y HN -0.119 nan 8.280 nan 0.000 0.531 121 A N 0.306 123.297 122.820 0.285 0.000 2.445 121 A HA 0.460 4.780 4.320 0.000 0.000 0.242 121 A C 1.241 178.936 177.584 0.185 0.000 1.075 121 A CA 0.246 52.383 52.037 0.168 0.000 0.777 121 A CB -0.211 18.854 19.000 0.108 0.000 1.013 121 A HN 1.021 nan 8.150 nan 0.000 0.493 122 A N 1.059 123.919 122.820 0.067 0.000 1.972 122 A HA 0.151 4.471 4.320 0.000 0.000 0.219 122 A C 0.834 178.443 177.584 0.041 0.000 1.169 122 A CA 1.738 53.802 52.037 0.045 0.000 0.635 122 A CB -0.374 18.624 19.000 -0.003 0.000 0.810 122 A HN 1.019 nan 8.150 nan 0.000 0.446 123 E N -2.669 117.466 120.200 -0.107 0.000 2.422 123 E HA 0.512 4.862 4.350 0.000 0.000 0.280 123 E C -1.989 174.234 176.600 -0.628 0.000 1.091 123 E CA -0.811 55.339 56.400 -0.417 0.000 0.849 123 E CB 1.060 30.639 29.700 -0.202 0.000 1.353 123 E HN 0.002 nan 8.360 nan 0.000 0.449 124 V N 1.218 120.619 119.914 -0.854 0.000 2.447 124 V HA 0.310 4.430 4.120 0.000 0.000 0.292 124 V C -0.168 175.767 176.094 -0.265 0.000 1.021 124 V CA -0.656 61.333 62.300 -0.517 0.000 0.850 124 V CB 1.431 32.911 31.823 -0.572 0.000 1.005 124 V HN 0.722 nan 8.190 nan 0.000 0.426 125 S N 3.512 119.124 115.700 -0.147 0.000 2.580 125 S HA 0.275 4.745 4.470 0.000 0.000 0.274 125 S C 0.562 175.110 174.600 -0.088 0.000 1.329 125 S CA -0.241 57.926 58.200 -0.054 0.000 1.036 125 S CB 0.721 63.902 63.200 -0.033 0.000 0.919 125 S HN 0.852 nan 8.310 nan 0.000 0.515 126 T N 5.391 119.893 114.554 -0.088 0.000 2.517 126 T HA -0.069 4.281 4.350 0.000 0.000 0.229 126 T C 1.338 175.954 174.700 -0.140 0.000 1.039 126 T CA 0.564 62.571 62.100 -0.155 0.000 1.186 126 T CB -0.327 68.458 68.868 -0.138 0.000 1.016 126 T HN 0.570 nan 8.240 nan 0.000 0.475 127 L N 2.446 123.546 121.223 -0.204 0.000 2.168 127 L HA 0.121 4.461 4.340 0.000 0.000 0.203 127 L C 0.897 177.668 176.870 -0.165 0.000 1.078 127 L CA 0.173 54.889 54.840 -0.207 0.000 0.780 127 L CB -0.149 41.652 42.059 -0.430 0.000 0.939 127 L HN 0.441 nan 8.230 nan 0.000 0.451 128 L N 0.338 121.400 121.223 -0.267 0.000 2.461 128 L HA 0.001 4.341 4.340 0.000 0.000 0.272 128 L C 1.346 178.143 176.870 -0.122 0.000 1.197 128 L CA 0.935 55.661 54.840 -0.190 0.000 0.836 128 L CB 0.774 42.670 42.059 -0.271 0.000 1.105 128 L HN 0.188 nan 8.230 nan 0.000 0.477 129 T N -3.647 110.842 114.554 -0.108 0.000 3.044 129 T HA 0.117 4.467 4.350 0.000 0.000 0.260 129 T C 0.644 175.255 174.700 -0.149 0.000 1.019 129 T CA 0.062 62.103 62.100 -0.098 0.000 0.921 129 T CB -0.268 68.566 68.868 -0.056 0.000 1.053 129 T HN 0.629 nan 8.240 nan 0.000 0.533 130 T N 0.676 115.052 114.554 -0.297 0.000 2.882 130 T HA 0.486 4.836 4.350 0.000 0.000 0.287 130 T C 0.299 174.797 174.700 -0.338 0.000 1.014 130 T CA -0.310 61.479 62.100 -0.518 0.000 1.049 130 T CB 1.495 69.547 68.868 -1.360 0.000 1.001 130 T HN 0.152 nan 8.240 nan 0.000 0.525 131 T N 1.177 115.624 114.554 -0.179 0.000 3.954 131 T HA 0.315 4.665 4.350 0.000 0.000 0.226 131 T C -1.059 173.820 174.700 0.299 0.000 1.049 131 T CA -0.780 61.358 62.100 0.063 0.000 1.481 131 T CB -0.494 68.444 68.868 0.116 0.000 0.853 131 T HN 0.580 nan 8.240 nan 0.000 0.632 132 W N 0.761 122.067 121.300 0.010 0.000 2.353 132 W HA 0.838 5.498 4.660 0.000 0.000 0.377 132 W C 0.968 177.269 176.519 -0.364 0.000 1.375 132 W CA -0.279 56.937 57.345 -0.215 0.000 1.503 132 W CB 0.682 29.978 29.460 -0.274 0.000 1.345 132 W HN 0.547 nan 8.180 nan 0.000 0.683 133 G N -0.917 107.473 108.800 -0.683 0.000 2.753 133 G HA2 0.298 4.258 3.960 0.000 0.000 0.303 133 G HA3 0.298 4.258 3.960 0.000 0.000 0.303 133 G C -0.513 174.218 174.900 -0.283 0.000 1.242 133 G CA -0.435 44.514 45.100 -0.252 0.000 0.810 133 G HN 0.343 nan 8.290 nan 0.000 0.515 134 Q N -0.744 119.108 119.800 0.088 0.000 2.317 134 Q HA 0.237 4.577 4.340 0.000 0.000 0.220 134 Q C 1.165 177.296 176.000 0.218 0.000 0.873 134 Q CA 0.285 56.183 55.803 0.158 0.000 0.936 134 Q CB 1.131 29.992 28.738 0.205 0.000 1.105 134 Q HN 0.480 nan 8.270 nan 0.000 0.520 135 Q N -0.448 119.521 119.800 0.282 0.000 2.926 135 Q HA 0.322 4.662 4.340 0.000 0.000 0.186 135 Q C -0.209 175.911 176.000 0.199 0.000 1.066 135 Q CA -0.852 55.077 55.803 0.211 0.000 0.821 135 Q CB 0.823 29.659 28.738 0.163 0.000 2.959 135 Q HN 0.088 nan 8.270 nan 0.000 0.406 136 M N 2.696 122.345 119.600 0.083 0.000 2.248 136 M HA 0.049 4.529 4.480 0.000 0.000 0.345 136 M C -1.804 174.376 176.300 -0.200 0.000 1.243 136 M CA -1.060 54.216 55.300 -0.040 0.000 1.090 136 M CB 0.020 32.620 32.600 -0.000 0.000 1.683 136 M HN 0.398 nan 8.290 nan 0.000 0.450 137 P HA 0.092 nan 4.420 nan 0.000 0.266 137 P C 0.403 177.348 177.300 -0.592 0.000 1.381 137 P CA 0.419 63.218 63.100 -0.501 0.000 0.940 137 P CB -0.105 31.200 31.700 -0.658 0.000 1.435 138 Y N 1.923 122.037 120.300 -0.310 0.000 2.293 138 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 138 Y C 2.092 177.890 175.900 -0.169 0.000 1.137 138 Y CA 1.395 59.312 58.100 -0.305 0.000 1.202 138 Y CB -1.033 37.301 38.460 -0.209 0.000 0.990 138 Y HN 0.130 nan 8.280 nan 0.000 0.537 139 N N 0.675 119.387 118.700 0.019 0.000 2.322 139 N HA -0.050 4.690 4.740 0.000 0.000 0.194 139 N C 1.220 176.695 175.510 -0.058 0.000 1.126 139 N CA 0.211 53.264 53.050 0.005 0.000 0.845 139 N CB -0.309 38.201 38.487 0.039 0.000 0.976 139 N HN 0.262 nan 8.380 nan 0.000 0.475 140 K N 1.117 121.457 120.400 -0.100 0.000 2.107 140 K HA -0.101 4.220 4.320 0.000 0.000 0.211 140 K C 1.095 177.644 176.600 -0.085 0.000 1.049 140 K CA 1.271 57.499 56.287 -0.097 0.000 0.927 140 K CB -0.149 32.275 32.500 -0.128 0.000 0.714 140 K HN 0.291 nan 8.250 nan 0.000 0.452 141 L N 1.471 122.642 121.223 -0.087 0.000 2.599 141 L HA 0.126 4.466 4.340 0.000 0.000 0.230 141 L C 0.606 177.411 176.870 -0.109 0.000 1.141 141 L CA -0.232 54.558 54.840 -0.084 0.000 0.877 141 L CB -0.107 41.912 42.059 -0.067 0.000 1.009 141 L HN 0.121 nan 8.230 nan 0.000 0.447 142 L N 0.856 122.002 121.223 -0.128 0.000 2.399 142 L HA 0.345 4.686 4.340 0.000 0.000 0.266 142 L C -1.834 174.934 176.870 -0.171 0.000 1.114 142 L CA -2.034 52.685 54.840 -0.201 0.000 0.804 142 L CB 0.575 42.491 42.059 -0.239 0.000 1.146 142 L HN -0.167 nan 8.230 nan 0.000 0.451 143 P HA 0.019 nan 4.420 nan 0.000 0.267 143 P C -1.022 176.192 177.300 -0.143 0.000 1.200 143 P CA -0.179 62.831 63.100 -0.149 0.000 0.772 143 P CB 0.706 32.313 31.700 -0.154 0.000 0.855 144 K N 1.064 121.409 120.400 -0.091 0.000 2.118 144 K HA 0.467 4.787 4.320 0.000 0.000 0.264 144 K C 0.146 176.709 176.600 -0.062 0.000 1.000 144 K CA -0.284 55.960 56.287 -0.072 0.000 0.929 144 K CB 0.556 33.031 32.500 -0.042 0.000 1.021 144 K HN 0.637 nan 8.250 nan 0.000 0.463 145 T N -1.144 113.381 114.554 -0.048 0.000 2.838 145 T HA 0.258 4.608 4.350 0.000 0.000 0.292 145 T C 0.644 175.353 174.700 0.015 0.000 1.113 145 T CA -0.934 61.166 62.100 -0.000 0.000 1.008 145 T CB 1.253 70.135 68.868 0.022 0.000 1.259 145 T HN 0.648 nan 8.240 nan 0.000 0.520 146 K N 0.085 120.507 120.400 0.038 0.000 2.362 146 K HA 0.050 4.370 4.320 0.000 0.000 0.200 146 K C 0.986 177.606 176.600 0.032 0.000 1.046 146 K CA 0.864 57.171 56.287 0.032 0.000 0.952 146 K CB -0.099 32.423 32.500 0.037 0.000 0.753 146 K HN 0.499 nan 8.250 nan 0.000 0.466 147 K N 0.690 121.114 120.400 0.041 0.000 2.684 147 K HA 0.172 4.492 4.320 0.000 0.000 0.215 147 K C -0.175 176.439 176.600 0.023 0.000 1.073 147 K CA 0.094 56.404 56.287 0.038 0.000 1.197 147 K CB 0.907 33.442 32.500 0.059 0.000 0.955 147 K HN 0.332 nan 8.250 nan 0.000 0.473 148 G N 1.826 110.633 108.800 0.011 0.000 2.746 148 G HA2 -0.259 3.702 3.960 0.000 0.000 0.685 148 G HA3 -0.259 3.702 3.960 0.000 0.000 0.685 148 G C -1.053 173.833 174.900 -0.022 0.000 1.350 148 G CA -0.946 44.154 45.100 0.001 0.000 0.837 148 G HN 0.394 nan 8.290 nan 0.000 0.564 149 R N -0.182 120.303 120.500 -0.026 0.000 2.543 149 R HA 0.432 4.772 4.340 0.000 0.000 0.277 149 R C 1.031 177.294 176.300 -0.061 0.000 1.074 149 R CA -0.664 55.403 56.100 -0.055 0.000 1.076 149 R CB 0.100 30.375 30.300 -0.041 0.000 0.993 149 R HN 0.523 nan 8.270 nan 0.000 0.459 150 L N 5.926 127.073 121.223 -0.126 0.000 2.514 150 L HA 0.065 4.405 4.340 0.000 0.000 0.280 150 L C 0.883 177.756 176.870 0.005 0.000 1.223 150 L CA 0.162 54.936 54.840 -0.110 0.000 0.864 150 L CB 0.164 42.076 42.059 -0.245 0.000 1.118 150 L HN 0.625 nan 8.230 nan 0.000 0.494 151 I N -0.476 120.149 120.570 0.092 0.000 2.566 151 I HA 0.240 4.411 4.170 0.000 0.000 0.303 151 I C 1.332 177.591 176.117 0.237 0.000 0.983 151 I CA -0.596 60.789 61.300 0.142 0.000 1.235 151 I CB 1.875 39.956 38.000 0.135 0.000 1.386 151 I HN 0.769 nan 8.210 nan 0.000 0.494 152 T N 1.680 116.364 114.554 0.216 0.000 2.788 152 T HA 0.240 4.591 4.350 0.000 0.000 0.268 152 T C 0.996 175.799 174.700 0.173 0.000 1.044 152 T CA 0.661 62.917 62.100 0.259 0.000 1.139 152 T CB -0.803 68.171 68.868 0.176 0.000 0.867 152 T HN 1.897 nan 8.240 nan 0.000 0.454 153 G N -0.801 108.065 108.800 0.109 0.000 2.697 153 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 153 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 153 G C 0.517 175.439 174.900 0.036 0.000 1.179 153 G CA -0.649 44.467 45.100 0.028 0.000 0.765 153 G HN 0.515 nan 8.290 nan 0.000 0.649 154 C N 0.708 120.026 119.300 0.030 0.000 2.446 154 C HA 0.024 4.485 4.460 0.000 0.000 0.277 154 C C 2.910 177.825 174.990 -0.125 0.000 1.275 154 C CA 1.128 60.121 59.018 -0.042 0.000 1.727 154 C CB -1.405 26.229 27.740 -0.176 0.000 2.010 154 C HN 0.773 nan 8.230 nan 0.000 0.486 155 V N 2.024 121.860 119.914 -0.130 0.000 2.287 155 V HA -0.264 3.857 4.120 0.000 0.000 0.248 155 V C 2.892 178.939 176.094 -0.078 0.000 1.053 155 V CA 2.448 64.667 62.300 -0.134 0.000 1.027 155 V CB -1.411 30.337 31.823 -0.126 0.000 0.646 155 V HN 0.624 nan 8.190 nan 0.000 0.447 156 A N -0.424 122.377 122.820 -0.032 0.000 1.858 156 A HA -0.243 4.078 4.320 0.000 0.000 0.216 156 A C 2.407 180.021 177.584 0.049 0.000 1.190 156 A CA 2.622 54.678 52.037 0.031 0.000 0.617 156 A CB -1.131 17.916 19.000 0.079 0.000 0.827 156 A HN 0.497 nan 8.150 nan 0.000 0.443 157 T N 0.292 114.872 114.554 0.043 0.000 2.720 157 T HA -0.044 4.306 4.350 0.000 0.000 0.268 157 T C 2.198 176.923 174.700 0.043 0.000 1.037 157 T CA 1.681 63.822 62.100 0.069 0.000 1.144 157 T CB -0.472 68.416 68.868 0.034 0.000 0.864 157 T HN 0.609 nan 8.240 nan 0.000 0.444 158 A N 1.435 124.228 122.820 -0.045 0.000 1.858 158 A HA -0.126 4.194 4.320 0.000 0.000 0.216 158 A C 2.584 180.119 177.584 -0.082 0.000 1.190 158 A CA 2.151 54.130 52.037 -0.098 0.000 0.617 158 A CB -1.301 17.592 19.000 -0.178 0.000 0.827 158 A HN 0.486 nan 8.150 nan 0.000 0.443 159 T N 0.570 115.078 114.554 -0.076 0.000 2.746 159 T HA -0.030 4.320 4.350 0.000 0.000 0.267 159 T C 2.208 176.890 174.700 -0.031 0.000 1.039 159 T CA 1.603 63.649 62.100 -0.091 0.000 1.142 159 T CB -0.598 68.205 68.868 -0.108 0.000 0.866 159 T HN 0.625 nan 8.240 nan 0.000 0.444 160 A N 1.762 124.621 122.820 0.066 0.000 1.884 160 A HA -0.284 4.036 4.320 0.000 0.000 0.219 160 A C 2.331 180.066 177.584 0.251 0.000 1.197 160 A CA 2.003 54.173 52.037 0.221 0.000 0.637 160 A CB -0.844 18.373 19.000 0.362 0.000 0.827 160 A HN 0.563 nan 8.150 nan 0.000 0.450 161 Q N -0.825 119.041 119.800 0.109 0.000 2.084 161 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 161 Q C 2.247 178.194 176.000 -0.087 0.000 0.978 161 Q CA 1.693 57.413 55.803 -0.139 0.000 0.844 161 Q CB -0.349 28.245 28.738 -0.240 0.000 0.898 161 Q HN 0.535 nan 8.270 nan 0.000 0.426 162 V N 0.850 120.733 119.914 -0.052 0.000 2.358 162 V HA -0.246 3.875 4.120 0.000 0.000 0.246 162 V C 2.188 178.380 176.094 0.163 0.000 1.047 162 V CA 1.208 63.502 62.300 -0.010 0.000 1.035 162 V CB -0.471 31.329 31.823 -0.038 0.000 0.658 162 V HN 0.250 nan 8.190 nan 0.000 0.452 163 L N 0.695 122.012 121.223 0.157 0.000 2.013 163 L HA -0.213 4.127 4.340 0.000 0.000 0.212 163 L C 2.299 179.339 176.870 0.284 0.000 1.073 163 L CA 2.320 57.343 54.840 0.305 0.000 0.753 163 L CB -1.409 40.824 42.059 0.289 0.000 0.890 163 L HN 0.467 nan 8.230 nan 0.000 0.432 164 N N -1.301 117.584 118.700 0.308 0.000 2.149 164 N HA -0.305 4.435 4.740 0.000 0.000 0.188 164 N C 2.000 177.519 175.510 0.015 0.000 1.019 164 N CA 1.218 54.435 53.050 0.278 0.000 0.857 164 N CB -0.332 38.326 38.487 0.284 0.000 0.997 164 N HN 0.429 nan 8.380 nan 0.000 0.426 165 Y N -0.389 119.798 120.300 -0.190 0.000 2.207 165 Y HA -0.145 4.405 4.550 0.000 0.000 0.287 165 Y C 1.062 176.702 175.900 -0.433 0.000 1.156 165 Y CA 1.672 59.549 58.100 -0.372 0.000 1.182 165 Y CB -0.398 37.741 38.460 -0.536 0.000 0.979 165 Y HN 0.077 nan 8.280 nan 0.000 0.521 166 F N 0.059 119.953 119.950 -0.093 0.000 2.776 166 F HA 0.181 4.708 4.527 0.000 0.000 0.300 166 F C 0.898 176.499 175.800 -0.332 0.000 1.116 166 F CA 0.185 58.083 58.000 -0.170 0.000 1.375 166 F CB -0.309 38.720 39.000 0.048 0.000 1.109 166 F HN -0.267 nan 8.300 nan 0.000 0.585 167 K N 0.202 120.324 120.400 -0.463 0.000 3.311 167 K HA -0.267 4.053 4.320 0.000 0.000 0.270 167 K C -1.113 174.719 176.600 -1.280 0.000 0.927 167 K CA 0.566 56.096 56.287 -1.260 0.000 0.706 167 K CB -1.609 30.476 32.500 -0.691 0.000 1.418 167 K HN 0.513 nan 8.250 nan 0.000 0.459 168 Y N -1.144 118.596 120.300 -0.933 0.000 2.519 168 Y HA 0.495 5.045 4.550 0.000 0.000 0.336 168 Y C -2.773 173.307 175.900 0.300 0.000 1.089 168 Y CA -2.260 55.752 58.100 -0.148 0.000 1.025 168 Y CB 1.910 40.345 38.460 -0.041 0.000 1.318 168 Y HN -0.108 nan 8.280 nan 0.000 0.452 169 P HA 0.181 nan 4.420 nan 0.000 0.280 169 P C 0.323 177.728 177.300 0.174 0.000 1.272 169 P CA -0.316 62.315 63.100 -0.781 0.000 0.819 169 P CB 2.136 33.475 31.700 -0.601 0.000 1.122 170 V N -0.201 119.745 119.914 0.053 0.000 2.392 170 V HA -0.121 3.999 4.120 0.000 0.000 0.249 170 V C 1.579 177.858 176.094 0.308 0.000 1.059 170 V CA 1.782 64.271 62.300 0.316 0.000 1.051 170 V CB -0.926 30.982 31.823 0.141 0.000 0.658 170 V HN 0.660 nan 8.190 nan 0.000 0.455 171 R N -1.580 119.045 120.500 0.208 0.000 2.710 171 R HA 0.514 4.854 4.340 0.000 0.000 0.270 171 R C -0.179 176.241 176.300 0.199 0.000 1.021 171 R CA -0.023 56.161 56.100 0.140 0.000 0.889 171 R CB 1.741 32.057 30.300 0.026 0.000 1.243 171 R HN 0.220 nan 8.270 nan 0.000 0.464 172 G N 1.693 110.626 108.800 0.222 0.000 2.532 172 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 172 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 172 G C -0.653 174.316 174.900 0.115 0.000 1.349 172 G CA -0.706 44.516 45.100 0.203 0.000 1.038 172 G HN 0.429 nan 8.290 nan 0.000 0.518 173 I N 0.732 121.353 120.570 0.085 0.000 2.439 173 I HA 0.514 4.684 4.170 0.000 0.000 0.283 173 I C 0.766 177.001 176.117 0.196 0.000 1.023 173 I CA 0.133 61.481 61.300 0.079 0.000 1.100 173 I CB 1.237 39.232 38.000 -0.008 0.000 1.238 173 I HN 1.057 nan 8.210 nan 0.000 0.445 174 G N 5.184 114.109 108.800 0.208 0.000 2.598 174 G HA2 -0.134 3.826 3.960 0.000 0.000 0.244 174 G HA3 -0.134 3.826 3.960 0.000 0.000 0.244 174 G C -0.348 174.780 174.900 0.379 0.000 1.302 174 G CA -0.034 45.224 45.100 0.262 0.000 0.903 174 G HN 1.065 nan 8.290 nan 0.000 0.575 175 S N -1.377 114.543 115.700 0.366 0.000 2.656 175 S HA 0.803 5.273 4.470 0.000 0.000 0.273 175 S C -1.030 173.711 174.600 0.236 0.000 1.168 175 S CA 0.441 58.761 58.200 0.199 0.000 0.817 175 S CB 2.356 65.563 63.200 0.012 0.000 1.146 175 S HN 2.207 nan 8.310 nan 0.000 0.475 176 H N -0.714 118.289 119.070 -0.113 0.000 3.005 176 H HA 0.413 4.969 4.556 0.000 0.000 0.311 176 H C -1.876 173.344 175.328 -0.180 0.000 1.366 176 H CA -0.312 55.673 56.048 -0.104 0.000 1.210 176 H CB 1.718 31.366 29.762 -0.189 0.000 1.894 176 H HN 0.866 nan 8.280 nan 0.000 0.520 177 T N 2.916 117.023 114.554 -0.746 0.000 2.916 177 T HA 0.467 4.817 4.350 0.000 0.000 0.298 177 T C -0.220 174.120 174.700 -0.599 0.000 1.031 177 T CA -0.546 61.234 62.100 -0.534 0.000 0.993 177 T CB 1.747 70.342 68.868 -0.455 0.000 1.045 177 T HN 0.484 nan 8.240 nan 0.000 0.454 178 V N -0.098 119.602 119.914 -0.356 0.000 3.103 178 V HA 0.737 4.857 4.120 0.000 0.000 0.318 178 V C -0.878 174.980 176.094 -0.395 0.000 1.114 178 V CA -0.968 61.188 62.300 -0.241 0.000 1.020 178 V CB 1.841 33.724 31.823 0.100 0.000 1.085 178 V HN 0.880 nan 8.190 nan 0.000 0.446 179 H N 0.454 119.593 119.070 0.114 0.000 2.637 179 H HA 0.484 5.040 4.556 0.000 0.000 0.363 179 H C -1.865 173.572 175.328 0.181 0.000 1.131 179 H CA -0.297 55.814 56.048 0.105 0.000 1.183 179 H CB 2.302 32.093 29.762 0.047 0.000 1.637 179 H HN 0.896 nan 8.280 nan 0.000 0.531 180 Y N 3.503 123.905 120.300 0.170 0.000 2.352 180 Y HA 0.336 4.886 4.550 0.000 0.000 0.339 180 Y C -2.685 173.270 175.900 0.091 0.000 0.992 180 Y CA -2.143 56.034 58.100 0.127 0.000 1.100 180 Y CB 1.479 39.994 38.460 0.092 0.000 1.192 180 Y HN 0.392 nan 8.280 nan 0.000 0.458 181 P HA 0.127 nan 4.420 nan 0.000 0.271 181 P C 0.028 177.271 177.300 -0.095 0.000 1.233 181 P CA 0.568 63.319 63.100 -0.583 0.000 0.789 181 P CB 0.804 32.214 31.700 -0.483 0.000 0.951 182 A N 2.209 125.033 122.820 0.005 0.000 1.862 182 A HA -0.235 4.086 4.320 0.000 0.000 0.217 182 A C 1.224 178.854 177.584 0.076 0.000 1.251 182 A CA 2.046 54.136 52.037 0.088 0.000 0.673 182 A CB -1.375 17.671 19.000 0.077 0.000 0.843 182 A HN 0.650 nan 8.150 nan 0.000 0.458 183 N N 0.366 119.088 118.700 0.036 0.000 2.380 183 N HA 0.103 4.844 4.740 0.000 0.000 0.255 183 N C -0.894 174.614 175.510 -0.005 0.000 1.158 183 N CA -0.117 52.953 53.050 0.033 0.000 0.878 183 N CB 0.271 38.781 38.487 0.039 0.000 1.138 183 N HN 0.491 nan 8.380 nan 0.000 0.509 184 D N 1.433 121.815 120.400 -0.029 0.000 2.312 184 D HA 0.137 4.777 4.640 0.000 0.000 0.252 184 D C -1.612 174.642 176.300 -0.077 0.000 1.150 184 D CA -1.521 52.443 54.000 -0.059 0.000 0.870 184 D CB 1.973 42.718 40.800 -0.091 0.000 1.153 184 D HN 0.016 nan 8.370 nan 0.000 0.457 185 P HA 0.012 nan 4.420 nan 0.000 0.239 185 P C -0.032 177.200 177.300 -0.114 0.000 1.184 185 P CA 0.497 63.543 63.100 -0.089 0.000 0.760 185 P CB 0.192 31.858 31.700 -0.058 0.000 0.884 186 S N -3.280 112.353 115.700 -0.111 0.000 3.022 186 S HA 0.406 4.876 4.470 0.000 0.000 0.247 186 S C 0.633 175.182 174.600 -0.085 0.000 0.845 186 S CA -0.576 57.564 58.200 -0.100 0.000 1.104 186 S CB -0.350 62.811 63.200 -0.065 0.000 1.228 186 S HN 0.133 nan 8.310 nan 0.000 0.532 187 G N 1.016 109.756 108.800 -0.099 0.000 2.562 187 G HA2 0.515 4.476 3.960 0.000 0.000 0.275 187 G HA3 0.515 4.476 3.960 0.000 0.000 0.275 187 G C -0.326 174.608 174.900 0.058 0.000 1.196 187 G CA -0.425 44.658 45.100 -0.027 0.000 0.908 187 G HN 0.270 nan 8.290 nan 0.000 0.524 188 T N 0.579 115.220 114.554 0.145 0.000 2.907 188 T HA 0.483 4.833 4.350 0.000 0.000 0.298 188 T C 0.704 175.553 174.700 0.249 0.000 1.017 188 T CA 0.161 62.359 62.100 0.164 0.000 1.118 188 T CB 1.259 70.209 68.868 0.137 0.000 0.948 188 T HN 0.791 nan 8.240 nan 0.000 0.531 189 A N 3.478 126.425 122.820 0.210 0.000 2.401 189 A HA 0.568 4.888 4.320 0.000 0.000 0.259 189 A C 0.001 177.554 177.584 -0.052 0.000 1.103 189 A CA -0.412 51.683 52.037 0.096 0.000 0.789 189 A CB -0.219 18.828 19.000 0.078 0.000 1.035 189 A HN 0.865 nan 8.150 nan 0.000 0.491 190 I N 2.712 123.189 120.570 -0.155 0.000 2.495 190 I HA 0.213 4.383 4.170 0.000 0.000 0.277 190 I C -0.162 175.839 176.117 -0.193 0.000 1.045 190 I CA 0.095 61.297 61.300 -0.163 0.000 1.135 190 I CB 1.498 39.386 38.000 -0.185 0.000 1.241 190 I HN 0.518 nan 8.210 nan 0.000 0.469 191 S N 4.032 119.610 115.700 -0.203 0.000 2.621 191 S HA 0.871 5.341 4.470 0.000 0.000 0.302 191 S C -0.310 174.080 174.600 -0.349 0.000 1.093 191 S CA -0.682 57.364 58.200 -0.257 0.000 1.017 191 S CB 2.206 65.276 63.200 -0.215 0.000 1.077 191 S HN 0.658 nan 8.310 nan 0.000 0.517 192 A N 1.497 123.992 122.820 -0.541 0.000 2.402 192 A HA 0.559 4.879 4.320 0.000 0.000 0.291 192 A C -1.355 175.597 177.584 -1.053 0.000 1.051 192 A CA -0.623 50.800 52.037 -1.023 0.000 0.716 192 A CB 0.947 18.984 19.000 -1.606 0.000 1.223 192 A HN 0.638 nan 8.150 nan 0.000 0.425 193 D N 2.936 122.926 120.400 -0.682 0.000 2.518 193 D HA 0.383 5.023 4.640 0.000 0.000 0.230 193 D C 0.362 176.517 176.300 -0.243 0.000 1.138 193 D CA -0.531 53.241 54.000 -0.379 0.000 0.964 193 D CB -0.415 40.276 40.800 -0.182 0.000 1.011 193 D HN 0.347 nan 8.370 nan 0.000 0.517 194 F N 1.186 121.097 119.950 -0.065 0.000 2.126 194 F HA 0.003 4.530 4.527 0.000 0.000 0.299 194 F C 2.621 178.408 175.800 -0.022 0.000 1.096 194 F CA 1.114 59.130 58.000 0.027 0.000 1.255 194 F CB -0.732 38.232 39.000 -0.061 0.000 0.997 194 F HN 0.418 nan 8.300 nan 0.000 0.479 195 G N -0.036 108.871 108.800 0.177 0.000 2.440 195 G HA2 -0.252 3.709 3.960 0.000 0.000 0.218 195 G HA3 -0.252 3.709 3.960 0.000 0.000 0.218 195 G C 1.321 176.230 174.900 0.015 0.000 1.154 195 G CA 1.047 46.201 45.100 0.091 0.000 0.767 195 G HN 0.325 nan 8.290 nan 0.000 0.552 196 N N 0.371 119.058 118.700 -0.022 0.000 2.251 196 N HA 0.071 4.811 4.740 0.000 0.000 0.217 196 N C -0.467 174.969 175.510 -0.124 0.000 1.124 196 N CA 0.200 53.213 53.050 -0.061 0.000 0.843 196 N CB 0.860 39.315 38.487 -0.053 0.000 1.024 196 N HN 0.043 nan 8.380 nan 0.000 0.501 197 T N 0.916 115.353 114.554 -0.195 0.000 2.772 197 T HA 0.263 4.614 4.350 0.000 0.000 0.288 197 T C 0.057 174.425 174.700 -0.553 0.000 0.994 197 T CA -0.394 61.464 62.100 -0.404 0.000 0.951 197 T CB 1.442 69.957 68.868 -0.588 0.000 0.933 197 T HN -0.026 nan 8.240 nan 0.000 0.447 198 T N 3.509 117.827 114.554 -0.394 0.000 2.811 198 T HA 0.327 4.677 4.350 0.000 0.000 0.309 198 T C -0.156 174.339 174.700 -0.343 0.000 1.005 198 T CA -0.586 61.349 62.100 -0.275 0.000 0.955 198 T CB -0.381 68.417 68.868 -0.116 0.000 0.970 198 T HN 0.413 nan 8.240 nan 0.000 0.496 199 Y N 1.867 122.011 120.300 -0.259 0.000 2.544 199 Y HA 0.085 4.636 4.550 0.000 0.000 0.330 199 Y C 1.203 176.663 175.900 -0.733 0.000 1.136 199 Y CA -0.581 57.160 58.100 -0.598 0.000 1.417 199 Y CB 0.333 38.224 38.460 -0.949 0.000 1.229 199 Y HN 0.527 nan 8.280 nan 0.000 0.532 200 D N 3.985 124.184 120.400 -0.335 0.000 2.608 200 D HA -0.005 4.635 4.640 0.000 0.000 0.224 200 D C 0.183 176.457 176.300 -0.043 0.000 1.123 200 D CA -0.111 53.802 54.000 -0.146 0.000 1.030 200 D CB -0.301 40.457 40.800 -0.070 0.000 1.093 200 D HN 0.560 nan 8.370 nan 0.000 0.497 201 W N 2.142 123.543 121.300 0.167 0.000 2.358 201 W HA -0.167 4.493 4.660 0.000 0.000 0.303 201 W C 2.476 179.083 176.519 0.147 0.000 1.208 201 W CA 0.778 58.227 57.345 0.173 0.000 1.274 201 W CB -0.382 29.174 29.460 0.160 0.000 1.138 201 W HN 0.384 nan 8.180 nan 0.000 0.515 202 A N 0.894 123.916 122.820 0.336 0.000 1.958 202 A HA -0.249 4.071 4.320 0.000 0.000 0.221 202 A C 1.473 179.169 177.584 0.187 0.000 1.178 202 A CA 2.116 54.285 52.037 0.221 0.000 0.642 202 A CB -0.779 18.318 19.000 0.161 0.000 0.816 202 A HN 0.307 nan 8.150 nan 0.000 0.453 203 N N -0.279 118.526 118.700 0.174 0.000 2.295 203 N HA 0.160 4.900 4.740 0.000 0.000 0.221 203 N C -0.328 175.313 175.510 0.218 0.000 1.129 203 N CA 0.119 53.264 53.050 0.158 0.000 0.836 203 N CB 0.262 38.818 38.487 0.115 0.000 1.040 203 N HN 0.418 nan 8.380 nan 0.000 0.494 204 M N 0.704 120.478 119.600 0.290 0.000 2.725 204 M HA 0.158 4.638 4.480 0.000 0.000 0.322 204 M C 0.437 176.970 176.300 0.389 0.000 1.393 204 M CA -0.078 55.482 55.300 0.433 0.000 1.452 204 M CB -0.315 32.641 32.600 0.592 0.000 1.242 204 M HN -0.111 nan 8.290 nan 0.000 0.487 205 K N 1.529 122.024 120.400 0.158 0.000 2.518 205 K HA -0.081 4.239 4.320 0.000 0.000 0.276 205 K C 0.781 177.456 176.600 0.125 0.000 0.974 205 K CA 0.054 56.261 56.287 -0.133 0.000 0.986 205 K CB 0.818 32.838 32.500 -0.799 0.000 0.901 205 K HN 0.440 nan 8.250 nan 0.000 0.497 206 D N 1.005 121.460 120.400 0.093 0.000 2.178 206 D HA -0.109 4.531 4.640 0.000 0.000 0.202 206 D C -0.106 176.343 176.300 0.249 0.000 0.974 206 D CA 1.324 55.414 54.000 0.150 0.000 0.841 206 D CB 0.079 40.908 40.800 0.049 0.000 0.953 206 D HN 0.392 nan 8.370 nan 0.000 0.478 207 N N -0.860 117.907 118.700 0.110 0.000 2.519 207 N HA 0.040 4.780 4.740 0.000 0.000 0.291 207 N C -1.256 174.260 175.510 0.011 0.000 1.107 207 N CA -0.358 52.800 53.050 0.180 0.000 0.904 207 N CB 0.467 39.043 38.487 0.148 0.000 1.500 207 N HN -0.213 nan 8.380 nan 0.000 0.510 208 Y N 1.139 121.554 120.300 0.192 0.000 2.532 208 Y HA 0.111 4.661 4.550 0.000 0.000 0.283 208 Y C 1.853 177.808 175.900 0.093 0.000 1.181 208 Y CA 0.050 58.114 58.100 -0.060 0.000 1.256 208 Y CB 0.375 38.502 38.460 -0.554 0.000 1.112 208 Y HN 0.661 nan 8.280 nan 0.000 0.521 209 S N -1.914 113.947 115.700 0.269 0.000 2.562 209 S HA 0.164 4.634 4.470 0.000 0.000 0.221 209 S C 1.260 175.986 174.600 0.209 0.000 0.975 209 S CA 0.233 58.577 58.200 0.240 0.000 0.918 209 S CB -0.127 63.199 63.200 0.209 0.000 0.772 209 S HN 0.289 nan 8.310 nan 0.000 0.531 210 G N 1.581 110.510 108.800 0.215 0.000 2.695 210 G HA2 0.471 4.432 3.960 0.000 0.000 0.213 210 G HA3 0.471 4.432 3.960 0.000 0.000 0.213 210 G C -0.427 174.595 174.900 0.204 0.000 1.406 210 G CA -0.898 44.303 45.100 0.169 0.000 1.049 210 G HN 0.352 nan 8.290 nan 0.000 0.573 211 N N -0.599 118.162 118.700 0.102 0.000 2.445 211 N HA 0.520 5.260 4.740 0.000 0.000 0.264 211 N C -0.997 174.595 175.510 0.136 0.000 1.227 211 N CA 0.113 53.148 53.050 -0.024 0.000 0.963 211 N CB 0.853 39.313 38.487 -0.046 0.000 1.188 211 N HN 0.620 nan 8.380 nan 0.000 0.491 212 Y N -4.162 116.168 120.300 0.051 0.000 2.620 212 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 212 Y C -0.125 175.809 175.900 0.056 0.000 1.173 212 Y CA -1.510 56.631 58.100 0.069 0.000 1.076 212 Y CB 0.038 38.596 38.460 0.163 0.000 1.336 212 Y HN 0.483 nan 8.280 nan 0.000 0.459 213 T N -2.174 112.513 114.554 0.221 0.000 2.813 213 T HA 0.148 4.498 4.350 0.000 0.000 0.297 213 T C 0.744 175.570 174.700 0.209 0.000 1.036 213 T CA 0.210 62.393 62.100 0.139 0.000 1.044 213 T CB 1.543 70.472 68.868 0.102 0.000 0.993 213 T HN 0.962 nan 8.240 nan 0.000 0.535 214 E N 0.724 120.994 120.200 0.115 0.000 2.106 214 E HA -0.108 4.242 4.350 0.000 0.000 0.192 214 E C 2.447 179.093 176.600 0.077 0.000 0.984 214 E CA 0.928 57.390 56.400 0.103 0.000 0.806 214 E CB -0.535 29.190 29.700 0.041 0.000 0.750 214 E HN 0.825 nan 8.360 nan 0.000 0.458 215 A N 1.433 124.291 122.820 0.064 0.000 1.909 215 A HA -0.350 3.970 4.320 0.000 0.000 0.221 215 A C 1.924 179.549 177.584 0.068 0.000 1.223 215 A CA 2.329 54.396 52.037 0.050 0.000 0.658 215 A CB -0.818 18.215 19.000 0.055 0.000 0.831 215 A HN 0.365 nan 8.150 nan 0.000 0.462 216 E N -0.681 119.600 120.200 0.134 0.000 2.077 216 E HA -0.038 4.312 4.350 0.000 0.000 0.193 216 E C 2.378 179.041 176.600 0.105 0.000 0.989 216 E CA 0.958 57.482 56.400 0.206 0.000 0.800 216 E CB -0.332 29.548 29.700 0.300 0.000 0.746 216 E HN 0.653 nan 8.360 nan 0.000 0.452 217 A N 1.936 124.768 122.820 0.019 0.000 1.865 217 A HA -0.242 4.079 4.320 0.000 0.000 0.217 217 A C 1.879 179.296 177.584 -0.277 0.000 1.191 217 A CA 1.722 53.593 52.037 -0.277 0.000 0.623 217 A CB -0.565 18.415 19.000 -0.033 0.000 0.826 217 A HN 0.165 nan 8.150 nan 0.000 0.444 218 N N 0.355 118.979 118.700 -0.126 0.000 2.309 218 N HA -0.066 4.674 4.740 0.000 0.000 0.182 218 N C 1.871 177.308 175.510 -0.121 0.000 1.018 218 N CA 1.238 54.218 53.050 -0.116 0.000 0.876 218 N CB -0.561 37.885 38.487 -0.069 0.000 0.972 218 N HN 0.500 nan 8.380 nan 0.000 0.434 219 A N 1.041 123.805 122.820 -0.093 0.000 1.849 219 A HA -0.155 4.165 4.320 0.000 0.000 0.217 219 A C 2.435 179.947 177.584 -0.120 0.000 1.202 219 A CA 2.029 54.024 52.037 -0.069 0.000 0.629 219 A CB -1.097 17.921 19.000 0.030 0.000 0.834 219 A HN 0.166 nan 8.150 nan 0.000 0.447 220 V N -0.607 119.174 119.914 -0.221 0.000 2.591 220 V HA 0.042 4.162 4.120 0.000 0.000 0.249 220 V C 2.698 178.629 176.094 -0.271 0.000 1.053 220 V CA 1.952 64.048 62.300 -0.339 0.000 1.068 220 V CB -0.616 30.766 31.823 -0.736 0.000 0.689 220 V HN 0.627 nan 8.190 nan 0.000 0.462 221 A N -0.637 122.017 122.820 -0.278 0.000 1.972 221 A HA -0.178 4.142 4.320 0.000 0.000 0.219 221 A C 2.291 179.835 177.584 -0.067 0.000 1.169 221 A CA 2.482 54.415 52.037 -0.173 0.000 0.635 221 A CB -0.901 17.988 19.000 -0.184 0.000 0.810 221 A HN 0.557 nan 8.150 nan 0.000 0.446 222 T N -0.196 114.316 114.554 -0.070 0.000 2.851 222 T HA -0.056 4.295 4.350 0.000 0.000 0.262 222 T C 1.810 176.523 174.700 0.022 0.000 1.043 222 T CA 1.243 63.328 62.100 -0.027 0.000 1.140 222 T CB -0.301 68.496 68.868 -0.120 0.000 0.872 222 T HN 0.269 nan 8.240 nan 0.000 0.446 223 L N 1.303 122.521 121.223 -0.008 0.000 2.012 223 L HA -0.047 4.293 4.340 0.000 0.000 0.210 223 L C 2.231 179.194 176.870 0.155 0.000 1.073 223 L CA 1.764 56.623 54.840 0.030 0.000 0.748 223 L CB -0.746 41.314 42.059 0.001 0.000 0.891 223 L HN 0.176 nan 8.230 nan 0.000 0.431 224 M N -1.458 118.209 119.600 0.111 0.000 2.080 224 M HA -0.208 4.272 4.480 0.000 0.000 0.260 224 M C 2.300 178.732 176.300 0.220 0.000 1.068 224 M CA 1.631 57.019 55.300 0.147 0.000 1.109 224 M CB -1.454 31.203 32.600 0.095 0.000 1.342 224 M HN 0.372 nan 8.290 nan 0.000 0.405 225 L N 0.231 121.581 121.223 0.211 0.000 1.989 225 L HA -0.221 4.119 4.340 0.000 0.000 0.211 225 L C 2.442 179.515 176.870 0.340 0.000 1.071 225 L CA 2.052 57.034 54.840 0.238 0.000 0.749 225 L CB -1.152 41.013 42.059 0.177 0.000 0.890 225 L HN 0.361 nan 8.230 nan 0.000 0.431 226 H N -1.669 117.539 119.070 0.230 0.000 2.321 226 H HA -0.183 4.374 4.556 0.000 0.000 0.300 226 H C 2.332 178.008 175.328 0.581 0.000 1.087 226 H CA 1.612 57.894 56.048 0.390 0.000 1.319 226 H CB -0.296 29.799 29.762 0.556 0.000 1.379 226 H HN 0.465 nan 8.280 nan 0.000 0.501 227 C N 0.311 119.972 119.300 0.603 0.000 2.393 227 C HA -0.154 4.306 4.460 0.000 0.000 0.276 227 C C 3.079 178.250 174.990 0.301 0.000 1.215 227 C CA 1.143 60.399 59.018 0.396 0.000 1.743 227 C CB -1.347 26.498 27.740 0.175 0.000 2.044 227 C HN 0.740 nan 8.230 nan 0.000 0.464 228 G N 0.353 109.311 108.800 0.263 0.000 2.491 228 G HA2 -0.221 3.740 3.960 0.000 0.000 0.218 228 G HA3 -0.221 3.740 3.960 0.000 0.000 0.218 228 G C 1.666 176.691 174.900 0.208 0.000 1.180 228 G CA 1.536 46.748 45.100 0.188 0.000 0.774 228 G HN 0.397 nan 8.290 nan 0.000 0.562 229 V N 1.799 121.892 119.914 0.299 0.000 2.255 229 V HA -0.199 3.921 4.120 0.000 0.000 0.247 229 V C 3.375 179.619 176.094 0.249 0.000 1.051 229 V CA 2.201 64.656 62.300 0.260 0.000 1.018 229 V CB -1.102 30.798 31.823 0.128 0.000 0.641 229 V HN 0.510 nan 8.190 nan 0.000 0.445 230 A N -0.391 122.624 122.820 0.324 0.000 2.084 230 A HA -0.200 4.120 4.320 0.000 0.000 0.221 230 A C 2.188 179.896 177.584 0.206 0.000 1.161 230 A CA 2.243 54.428 52.037 0.247 0.000 0.653 230 A CB -0.450 18.806 19.000 0.427 0.000 0.802 230 A HN 0.576 nan 8.150 nan 0.000 0.457 231 S N -1.419 114.376 115.700 0.159 0.000 2.557 231 S HA 0.321 4.791 4.470 0.000 0.000 0.223 231 S C -0.003 174.635 174.600 0.064 0.000 0.969 231 S CA 0.229 58.482 58.200 0.088 0.000 0.927 231 S CB 0.241 63.466 63.200 0.042 0.000 0.806 231 S HN 0.540 nan 8.310 nan 0.000 0.489 232 E N 0.461 120.719 120.200 0.096 0.000 2.340 232 E HA -0.164 4.186 4.350 0.000 0.000 0.240 232 E C -0.261 176.359 176.600 0.033 0.000 1.154 232 E CA 0.215 56.683 56.400 0.113 0.000 0.717 232 E CB -1.741 28.038 29.700 0.130 0.000 1.250 232 E HN 0.474 nan 8.360 nan 0.000 0.386 233 M N 0.988 120.558 119.600 -0.051 0.000 2.269 233 M HA 0.000 4.480 4.480 0.000 0.000 0.350 233 M C -0.005 176.179 176.300 -0.194 0.000 1.429 233 M CA 1.103 56.234 55.300 -0.281 0.000 1.063 233 M CB 0.503 32.669 32.600 -0.724 0.000 1.841 233 M HN 0.112 nan 8.290 nan 0.000 0.455 234 Q N 4.748 124.455 119.800 -0.154 0.000 2.389 234 Q HA 0.195 4.535 4.340 0.000 0.000 0.244 234 Q C -1.304 174.686 176.000 -0.017 0.000 1.056 234 Q CA -0.142 55.656 55.803 -0.008 0.000 0.908 234 Q CB 0.184 28.926 28.738 0.007 0.000 1.273 234 Q HN 0.624 nan 8.270 nan 0.000 0.471 235 Y N 0.674 121.063 120.300 0.149 0.000 2.299 235 Y HA 0.491 5.041 4.550 0.000 0.000 0.335 235 Y C 1.190 177.196 175.900 0.176 0.000 1.287 235 Y CA 0.399 58.569 58.100 0.116 0.000 1.424 235 Y CB 1.136 39.627 38.460 0.053 0.000 1.326 235 Y HN 0.634 nan 8.280 nan 0.000 0.567 236 G N -0.680 108.274 108.800 0.256 0.000 2.608 236 G HA2 0.465 4.426 3.960 0.000 0.000 0.291 236 G HA3 0.465 4.426 3.960 0.000 0.000 0.291 236 G C -0.738 174.208 174.900 0.077 0.000 1.425 236 G CA -0.381 44.834 45.100 0.192 0.000 0.787 236 G HN 0.866 nan 8.290 nan 0.000 0.484 237 G N -0.578 108.270 108.800 0.079 0.000 2.653 237 G HA2 0.463 4.423 3.960 0.000 0.000 0.265 237 G HA3 0.463 4.423 3.960 0.000 0.000 0.265 237 G C -1.053 173.883 174.900 0.060 0.000 1.237 237 G CA -0.578 44.548 45.100 0.045 0.000 0.946 237 G HN 0.369 nan 8.290 nan 0.000 0.522 238 P HA -0.121 nan 4.420 nan 0.000 0.216 238 P C 1.527 178.858 177.300 0.052 0.000 1.153 238 P CA 1.138 64.270 63.100 0.053 0.000 0.858 238 P CB 0.216 31.940 31.700 0.040 0.000 0.789 239 N N -0.959 117.770 118.700 0.048 0.000 2.290 239 N HA -0.075 4.665 4.740 0.000 0.000 0.179 239 N C 1.573 177.117 175.510 0.057 0.000 1.016 239 N CA 1.027 54.104 53.050 0.045 0.000 0.871 239 N CB -0.452 38.059 38.487 0.040 0.000 0.987 239 N HN 0.191 nan 8.380 nan 0.000 0.431 240 E N 0.098 120.341 120.200 0.071 0.000 2.076 240 E HA 0.234 4.584 4.350 0.000 0.000 0.190 240 E C 0.765 177.414 176.600 0.082 0.000 0.979 240 E CA 0.624 57.073 56.400 0.081 0.000 0.807 240 E CB -0.177 29.587 29.700 0.107 0.000 0.761 240 E HN 0.332 nan 8.360 nan 0.000 0.454 241 G N -0.305 108.548 108.800 0.089 0.000 2.705 241 G HA2 -0.140 3.821 3.960 0.000 0.000 0.686 241 G HA3 -0.140 3.821 3.960 0.000 0.000 0.686 241 G C -0.391 174.558 174.900 0.082 0.000 1.285 241 G CA -0.325 44.830 45.100 0.092 0.000 0.800 241 G HN 0.098 nan 8.290 nan 0.000 0.611 242 S N 0.373 116.113 115.700 0.066 0.000 2.449 242 S HA 0.853 5.323 4.470 0.000 0.000 0.310 242 S C 0.603 175.162 174.600 -0.068 0.000 1.096 242 S CA 0.076 58.273 58.200 -0.006 0.000 1.095 242 S CB 1.764 64.951 63.200 -0.021 0.000 1.007 242 S HN 1.722 nan 8.310 nan 0.000 0.474 243 G N 0.995 109.720 108.800 -0.125 0.000 2.574 243 G HA2 0.823 4.783 3.960 0.000 0.000 0.299 243 G HA3 0.823 4.783 3.960 0.000 0.000 0.299 243 G C -1.207 173.534 174.900 -0.266 0.000 1.298 243 G CA -0.723 44.274 45.100 -0.172 0.000 0.952 243 G HN 0.929 nan 8.290 nan 0.000 0.477 244 A N -0.107 122.528 122.820 -0.309 0.000 2.564 244 A HA 0.812 5.132 4.320 0.000 0.000 0.288 244 A C -1.825 175.479 177.584 -0.466 0.000 1.164 244 A CA -0.791 51.031 52.037 -0.357 0.000 0.712 244 A CB 0.928 19.814 19.000 -0.191 0.000 1.303 244 A HN 0.664 nan 8.150 nan 0.000 0.418 245 Y N 1.150 121.396 120.300 -0.090 0.000 2.320 245 Y HA 0.259 4.809 4.550 0.000 0.000 0.334 245 Y C 1.714 177.514 175.900 -0.168 0.000 1.055 245 Y CA -0.709 57.314 58.100 -0.129 0.000 1.143 245 Y CB 1.237 39.609 38.460 -0.147 0.000 1.193 245 Y HN 0.597 nan 8.280 nan 0.000 0.477 246 M N 0.816 120.389 119.600 -0.045 0.000 2.195 246 M HA -0.246 4.234 4.480 0.000 0.000 0.260 246 M C 1.898 178.069 176.300 -0.215 0.000 1.066 246 M CA 1.556 56.807 55.300 -0.082 0.000 1.089 246 M CB -0.850 31.788 32.600 0.065 0.000 1.377 246 M HN 0.825 nan 8.290 nan 0.000 0.411 247 T N 0.553 114.820 114.554 -0.478 0.000 2.746 247 T HA -0.127 4.223 4.350 0.000 0.000 0.267 247 T C 1.205 175.786 174.700 -0.199 0.000 1.039 247 T CA 1.376 63.133 62.100 -0.571 0.000 1.142 247 T CB -0.083 68.401 68.868 -0.641 0.000 0.866 247 T HN 0.337 nan 8.240 nan 0.000 0.444 248 D N 0.103 120.453 120.400 -0.084 0.000 2.347 248 D HA 0.009 4.649 4.640 0.000 0.000 0.215 248 D C 2.114 178.418 176.300 0.007 0.000 0.976 248 D CA 0.245 54.238 54.000 -0.013 0.000 0.884 248 D CB -0.346 40.488 40.800 0.057 0.000 0.915 248 D HN 0.392 nan 8.370 nan 0.000 0.526 249 C N 0.953 120.246 119.300 -0.012 0.000 2.476 249 C HA 0.094 4.554 4.460 0.000 0.000 0.278 249 C C 2.893 177.885 174.990 0.002 0.000 1.274 249 C CA 1.174 60.193 59.018 0.000 0.000 1.713 249 C CB -0.843 26.877 27.740 -0.033 0.000 2.039 249 C HN 0.322 nan 8.230 nan 0.000 0.484 250 A N 0.847 123.662 122.820 -0.008 0.000 1.883 250 A HA 0.037 4.358 4.320 0.000 0.000 0.217 250 A C 2.538 180.123 177.584 0.000 0.000 1.186 250 A CA 2.539 54.576 52.037 -0.000 0.000 0.624 250 A CB -1.395 17.630 19.000 0.043 0.000 0.822 250 A HN 0.936 nan 8.150 nan 0.000 0.444 251 A N -0.624 122.188 122.820 -0.014 0.000 1.917 251 A HA 0.019 4.340 4.320 0.000 0.000 0.219 251 A C 2.427 179.986 177.584 -0.042 0.000 1.182 251 A CA 2.242 54.257 52.037 -0.037 0.000 0.633 251 A CB -1.445 17.527 19.000 -0.047 0.000 0.819 251 A HN 0.803 nan 8.150 nan 0.000 0.448 252 G N -0.496 108.325 108.800 0.034 0.000 2.402 252 G HA2 -0.093 3.868 3.960 0.000 0.000 0.216 252 G HA3 -0.093 3.868 3.960 0.000 0.000 0.216 252 G C 1.570 176.591 174.900 0.202 0.000 1.162 252 G CA 0.936 46.122 45.100 0.143 0.000 0.777 252 G HN 0.427 nan 8.290 nan 0.000 0.539 253 L N -0.124 121.219 121.223 0.200 0.000 1.989 253 L HA -0.116 4.224 4.340 0.000 0.000 0.211 253 L C 3.192 180.231 176.870 0.282 0.000 1.071 253 L CA 1.424 56.448 54.840 0.306 0.000 0.749 253 L CB -0.391 41.716 42.059 0.081 0.000 0.890 253 L HN 0.137 nan 8.230 nan 0.000 0.431 254 R N -0.898 119.671 120.500 0.114 0.000 2.094 254 R HA -0.173 4.168 4.340 0.000 0.000 0.239 254 R C 2.320 178.594 176.300 -0.043 0.000 1.137 254 R CA 2.133 58.261 56.100 0.048 0.000 0.943 254 R CB -0.835 29.456 30.300 -0.016 0.000 0.850 254 R HN 0.337 nan 8.270 nan 0.000 0.433 255 T N -0.258 114.182 114.554 -0.191 0.000 2.701 255 T HA -0.117 4.233 4.350 0.000 0.000 0.263 255 T C 1.466 175.886 174.700 -0.466 0.000 1.040 255 T CA 1.403 63.242 62.100 -0.434 0.000 1.147 255 T CB -0.190 68.186 68.868 -0.820 0.000 0.865 255 T HN 0.324 nan 8.240 nan 0.000 0.426 256 Y N -1.434 118.692 120.300 -0.291 0.000 2.497 256 Y HA 0.337 4.887 4.550 0.000 0.000 0.265 256 Y C 1.429 176.940 175.900 -0.649 0.000 1.111 256 Y CA -0.105 57.581 58.100 -0.690 0.000 1.288 256 Y CB 0.285 37.821 38.460 -1.540 0.000 1.082 256 Y HN 0.177 nan 8.280 nan 0.000 0.536 257 F N -1.464 118.491 119.950 0.007 0.000 2.727 257 F HA 0.383 4.910 4.527 0.000 0.000 0.302 257 F C 1.707 177.460 175.800 -0.078 0.000 1.107 257 F CA 0.563 58.614 58.000 0.085 0.000 1.277 257 F CB 1.070 40.258 39.000 0.313 0.000 1.079 257 F HN -0.011 nan 8.300 nan 0.000 0.594 258 G N 0.078 108.928 108.800 0.084 0.000 2.176 258 G HA2 -0.280 3.680 3.960 0.000 0.000 0.232 258 G HA3 -0.280 3.680 3.960 0.000 0.000 0.232 258 G C 0.079 174.950 174.900 -0.049 0.000 0.986 258 G CA -0.597 44.483 45.100 -0.033 0.000 0.643 258 G HN 0.146 nan 8.290 nan 0.000 0.522 259 F N 2.695 122.692 119.950 0.079 0.000 2.679 259 F HA 0.351 4.878 4.527 0.000 0.000 0.351 259 F C 2.115 177.855 175.800 -0.099 0.000 1.279 259 F CA 0.828 58.804 58.000 -0.041 0.000 1.227 259 F CB 0.514 39.463 39.000 -0.085 0.000 1.623 259 F HN 0.152 nan 8.300 nan 0.000 0.666 260 T N -3.299 111.273 114.554 0.030 0.000 3.113 260 T HA -0.121 4.230 4.350 0.000 0.000 0.263 260 T C 1.175 175.858 174.700 -0.029 0.000 1.143 260 T CA 1.178 63.276 62.100 -0.004 0.000 1.090 260 T CB -0.132 68.726 68.868 -0.017 0.000 0.922 260 T HN 0.402 nan 8.240 nan 0.000 0.521 261 D N 0.884 121.240 120.400 -0.073 0.000 2.369 261 D HA 0.339 4.979 4.640 0.000 0.000 0.211 261 D C 0.814 177.031 176.300 -0.138 0.000 1.077 261 D CA 0.011 53.946 54.000 -0.109 0.000 0.842 261 D CB 0.530 41.248 40.800 -0.135 0.000 0.947 261 D HN 0.595 nan 8.370 nan 0.000 0.509 262 A N 1.641 124.386 122.820 -0.124 0.000 2.565 262 A HA 0.107 4.427 4.320 0.000 0.000 0.237 262 A C 0.338 177.882 177.584 -0.067 0.000 1.053 262 A CA 0.648 52.605 52.037 -0.133 0.000 0.755 262 A CB 0.261 19.201 19.000 -0.099 0.000 0.980 262 A HN 0.228 nan 8.150 nan 0.000 0.506 263 E N 1.680 121.844 120.200 -0.059 0.000 2.352 263 E HA 0.443 4.794 4.350 0.000 0.000 0.280 263 E C -1.862 174.756 176.600 0.029 0.000 0.930 263 E CA -0.655 55.742 56.400 -0.004 0.000 0.765 263 E CB 1.129 30.820 29.700 -0.015 0.000 1.219 263 E HN 0.684 nan 8.360 nan 0.000 0.434 264 Y N 5.304 125.578 120.300 -0.043 0.000 2.334 264 Y HA 0.609 5.159 4.550 0.000 0.000 0.328 264 Y C -0.607 175.296 175.900 0.006 0.000 1.130 264 Y CA -0.357 57.721 58.100 -0.036 0.000 1.163 264 Y CB 0.765 39.208 38.460 -0.030 0.000 1.207 264 Y HN 0.515 nan 8.280 nan 0.000 0.471 265 I N 2.681 122.741 120.570 -0.850 0.000 2.775 265 I HA 0.499 4.669 4.170 0.000 0.000 0.295 265 I C -0.845 174.903 176.117 -0.614 0.000 1.287 265 I CA -0.970 60.004 61.300 -0.543 0.000 1.029 265 I CB 2.208 40.137 38.000 -0.117 0.000 1.282 265 I HN 0.601 nan 8.210 nan 0.000 0.426 266 T N 0.642 115.017 114.554 -0.300 0.000 2.929 266 T HA 0.433 4.783 4.350 0.000 0.000 0.284 266 T C 0.734 175.277 174.700 -0.262 0.000 1.014 266 T CA -0.615 61.347 62.100 -0.230 0.000 1.051 266 T CB 2.132 70.944 68.868 -0.093 0.000 1.028 266 T HN 0.912 nan 8.240 nan 0.000 0.485 267 R N 1.456 121.481 120.500 -0.793 0.000 2.148 267 R HA 0.015 4.355 4.340 0.000 0.000 0.227 267 R C 2.484 178.486 176.300 -0.497 0.000 1.103 267 R CA 1.269 56.548 56.100 -1.367 0.000 0.983 267 R CB -0.948 28.488 30.300 -1.441 0.000 0.874 267 R HN 0.873 nan 8.270 nan 0.000 0.451 268 A N 1.239 123.896 122.820 -0.271 0.000 1.971 268 A HA -0.261 4.059 4.320 0.000 0.000 0.222 268 A C 1.431 178.983 177.584 -0.053 0.000 1.182 268 A CA 2.172 54.137 52.037 -0.121 0.000 0.649 268 A CB -0.725 18.234 19.000 -0.068 0.000 0.818 268 A HN 0.649 nan 8.150 nan 0.000 0.458 269 N N -2.385 116.331 118.700 0.026 0.000 2.322 269 N HA 0.222 4.963 4.740 0.000 0.000 0.194 269 N C -1.075 174.334 175.510 -0.167 0.000 1.126 269 N CA -0.057 52.962 53.050 -0.052 0.000 0.845 269 N CB 0.290 38.717 38.487 -0.100 0.000 0.976 269 N HN 0.546 nan 8.380 nan 0.000 0.475 270 Y N -0.060 120.227 120.300 -0.021 0.000 2.442 270 Y HA 0.249 4.799 4.550 0.000 0.000 0.344 270 Y C 0.618 176.529 175.900 0.019 0.000 0.976 270 Y CA -1.712 56.426 58.100 0.064 0.000 1.040 270 Y CB 1.072 39.691 38.460 0.265 0.000 1.228 270 Y HN -0.136 nan 8.280 nan 0.000 0.451 271 T N -2.162 112.498 114.554 0.177 0.000 2.802 271 T HA 0.054 4.404 4.350 0.000 0.000 0.305 271 T C 0.738 175.537 174.700 0.166 0.000 1.053 271 T CA -0.391 61.781 62.100 0.119 0.000 1.058 271 T CB 0.771 69.690 68.868 0.085 0.000 0.988 271 T HN 0.612 nan 8.240 nan 0.000 0.539 272 D N 0.682 121.149 120.400 0.113 0.000 2.097 272 D HA -0.160 4.480 4.640 0.000 0.000 0.195 272 D C 2.167 178.560 176.300 0.156 0.000 0.989 272 D CA 1.808 55.884 54.000 0.127 0.000 0.827 272 D CB -0.238 40.611 40.800 0.081 0.000 0.966 272 D HN 0.949 nan 8.370 nan 0.000 0.456 273 E N 1.222 121.501 120.200 0.132 0.000 2.097 273 E HA -0.277 4.073 4.350 0.000 0.000 0.196 273 E C 1.849 178.535 176.600 0.144 0.000 1.000 273 E CA 1.179 57.657 56.400 0.131 0.000 0.804 273 E CB -0.479 29.292 29.700 0.118 0.000 0.740 273 E HN 0.356 nan 8.360 nan 0.000 0.454 274 Q N -0.300 119.614 119.800 0.190 0.000 2.123 274 Q HA -0.081 4.260 4.340 0.000 0.000 0.199 274 Q C 1.968 178.092 176.000 0.206 0.000 0.966 274 Q CA 1.289 57.232 55.803 0.233 0.000 0.845 274 Q CB -0.282 28.656 28.738 0.334 0.000 0.907 274 Q HN 0.496 nan 8.270 nan 0.000 0.439 275 W N 0.715 122.010 121.300 -0.007 0.000 2.355 275 W HA -0.181 4.479 4.660 0.000 0.000 0.309 275 W C 1.577 177.944 176.519 -0.253 0.000 1.206 275 W CA 1.032 58.268 57.345 -0.181 0.000 1.284 275 W CB 0.082 29.468 29.460 -0.123 0.000 1.145 275 W HN 0.197 nan 8.180 nan 0.000 0.502 276 M N 0.692 120.209 119.600 -0.137 0.000 2.175 276 M HA -0.158 4.322 4.480 0.000 0.000 0.264 276 M C 1.707 177.620 176.300 -0.644 0.000 1.063 276 M CA 2.127 57.101 55.300 -0.542 0.000 1.119 276 M CB -1.964 30.382 32.600 -0.423 0.000 1.377 276 M HN 0.068 nan 8.290 nan 0.000 0.415 277 D N 0.921 121.177 120.400 -0.241 0.000 2.133 277 D HA -0.212 4.428 4.640 0.000 0.000 0.192 277 D C 1.752 177.923 176.300 -0.215 0.000 1.001 277 D CA 1.871 55.804 54.000 -0.111 0.000 0.844 277 D CB -0.197 40.680 40.800 0.128 0.000 0.944 277 D HN 0.434 nan 8.370 nan 0.000 0.447 278 I N -0.299 120.101 120.570 -0.282 0.000 2.179 278 I HA -0.218 3.952 4.170 0.000 0.000 0.242 278 I C 2.605 178.477 176.117 -0.409 0.000 1.088 278 I CA 0.598 61.702 61.300 -0.326 0.000 1.357 278 I CB -0.398 37.305 38.000 -0.495 0.000 1.051 278 I HN 0.042 nan 8.210 nan 0.000 0.409 279 V N 0.909 120.451 119.914 -0.620 0.000 2.255 279 V HA -0.294 3.827 4.120 0.000 0.000 0.247 279 V C 2.356 178.159 176.094 -0.486 0.000 1.051 279 V CA 2.116 64.044 62.300 -0.620 0.000 1.018 279 V CB -0.655 30.683 31.823 -0.807 0.000 0.641 279 V HN 0.210 nan 8.190 nan 0.000 0.445 280 F N 1.339 120.957 119.950 -0.553 0.000 2.102 280 F HA -0.169 4.358 4.527 0.000 0.000 0.298 280 F C 2.865 178.488 175.800 -0.295 0.000 1.105 280 F CA 1.535 59.109 58.000 -0.709 0.000 1.239 280 F CB -1.536 36.662 39.000 -1.337 0.000 0.991 280 F HN 0.287 nan 8.300 nan 0.000 0.474 281 S N -0.322 115.345 115.700 -0.055 0.000 2.370 281 S HA -0.188 4.282 4.470 0.000 0.000 0.226 281 S C 1.904 176.540 174.600 0.059 0.000 1.033 281 S CA 1.331 59.623 58.200 0.153 0.000 1.011 281 S CB -0.538 62.769 63.200 0.179 0.000 0.852 281 S HN 0.329 nan 8.310 nan 0.000 0.457 282 E N 1.176 121.372 120.200 -0.006 0.000 2.047 282 E HA -0.004 4.346 4.350 0.000 0.000 0.191 282 E C 2.184 178.790 176.600 0.010 0.000 0.987 282 E CA 0.735 57.148 56.400 0.021 0.000 0.799 282 E CB -0.454 29.244 29.700 -0.004 0.000 0.752 282 E HN 0.360 nan 8.360 nan 0.000 0.449 283 L N 1.041 122.289 121.223 0.040 0.000 2.083 283 L HA -0.129 4.211 4.340 0.000 0.000 0.209 283 L C 2.385 179.299 176.870 0.072 0.000 1.083 283 L CA 1.563 56.450 54.840 0.079 0.000 0.752 283 L CB -1.631 40.569 42.059 0.233 0.000 0.899 283 L HN 0.139 nan 8.230 nan 0.000 0.433 284 T N -0.258 114.391 114.554 0.158 0.000 2.684 284 T HA -0.188 4.162 4.350 0.000 0.000 0.267 284 T C 1.733 176.410 174.700 -0.038 0.000 1.036 284 T CA 1.093 63.261 62.100 0.113 0.000 1.148 284 T CB -0.047 68.948 68.868 0.211 0.000 0.863 284 T HN 0.295 nan 8.240 nan 0.000 0.436 285 K N 0.553 120.872 120.400 -0.134 0.000 2.585 285 K HA 0.048 4.368 4.320 0.000 0.000 0.194 285 K C 1.399 177.676 176.600 -0.537 0.000 1.037 285 K CA 0.622 56.688 56.287 -0.368 0.000 0.964 285 K CB -0.190 31.989 32.500 -0.534 0.000 0.787 285 K HN 0.511 nan 8.250 nan 0.000 0.488 286 G N 1.944 110.572 108.800 -0.287 0.000 2.149 286 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 286 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 286 G C -0.623 174.299 174.900 0.036 0.000 1.018 286 G CA -0.127 44.903 45.100 -0.116 0.000 0.728 286 G HN 0.595 nan 8.290 nan 0.000 0.508 287 H N 0.798 119.921 119.070 0.088 0.000 2.638 287 H HA 0.402 4.958 4.556 0.000 0.000 0.303 287 H C -2.211 173.104 175.328 -0.023 0.000 1.034 287 H CA -2.243 53.914 56.048 0.182 0.000 1.225 287 H CB 1.598 31.469 29.762 0.182 0.000 1.394 287 H HN 0.178 nan 8.280 nan 0.000 0.477 288 P HA 0.017 nan 4.420 nan 0.000 0.271 288 P C -0.529 176.721 177.300 -0.083 0.000 1.233 288 P CA -0.105 62.870 63.100 -0.209 0.000 0.789 288 P CB 1.128 32.555 31.700 -0.455 0.000 0.951 289 L N 1.135 122.278 121.223 -0.133 0.000 2.385 289 L HA 0.463 4.803 4.340 0.000 0.000 0.273 289 L C 0.126 176.922 176.870 -0.124 0.000 0.990 289 L CA -0.850 53.926 54.840 -0.106 0.000 0.821 289 L CB 1.550 43.552 42.059 -0.095 0.000 1.279 289 L HN 0.230 nan 8.230 nan 0.000 0.412 290 I N 2.938 123.426 120.570 -0.137 0.000 2.533 290 I HA 0.133 4.303 4.170 0.000 0.000 0.284 290 I C -0.902 175.114 176.117 -0.168 0.000 1.109 290 I CA 0.203 61.398 61.300 -0.176 0.000 1.412 290 I CB 0.368 38.261 38.000 -0.179 0.000 1.396 290 I HN 0.484 nan 8.210 nan 0.000 0.543 291 Y N 4.590 124.594 120.300 -0.494 0.000 2.504 291 Y HA 0.653 5.204 4.550 0.000 0.000 0.344 291 Y C -0.005 175.316 175.900 -0.965 0.000 1.023 291 Y CA -0.583 57.168 58.100 -0.580 0.000 1.020 291 Y CB 2.148 40.297 38.460 -0.518 0.000 1.282 291 Y HN 0.555 nan 8.280 nan 0.000 0.454 292 G N 1.096 109.449 108.800 -0.745 0.000 2.569 292 G HA2 0.696 4.656 3.960 0.000 0.000 0.300 292 G HA3 0.696 4.656 3.960 0.000 0.000 0.300 292 G C -1.131 173.601 174.900 -0.280 0.000 1.269 292 G CA -0.558 44.203 45.100 -0.564 0.000 0.959 292 G HN 1.048 nan 8.290 nan 0.000 0.478 293 G N -2.040 106.722 108.800 -0.063 0.000 2.559 293 G HA2 0.694 4.654 3.960 0.000 0.000 0.291 293 G HA3 0.694 4.654 3.960 0.000 0.000 0.291 293 G C -1.722 173.339 174.900 0.269 0.000 1.424 293 G CA 0.115 45.312 45.100 0.160 0.000 0.786 293 G HN 1.709 nan 8.290 nan 0.000 0.485 294 V N -0.575 119.556 119.914 0.361 0.000 2.876 294 V HA 0.875 4.996 4.120 0.000 0.000 0.312 294 V C -0.409 175.896 176.094 0.352 0.000 1.085 294 V CA -0.073 62.466 62.300 0.399 0.000 0.945 294 V CB 1.967 33.910 31.823 0.200 0.000 1.017 294 V HN 1.616 nan 8.190 nan 0.000 0.428 295 S N 6.495 122.336 115.700 0.235 0.000 2.448 295 S HA 0.651 5.121 4.470 0.000 0.000 0.320 295 S C -2.679 171.938 174.600 0.028 0.000 1.071 295 S CA -1.428 56.768 58.200 -0.007 0.000 1.113 295 S CB 1.358 64.369 63.200 -0.316 0.000 0.972 295 S HN 0.762 nan 8.310 nan 0.000 0.465 296 P HA 0.244 nan 4.420 nan 0.000 0.244 296 P C 1.024 178.339 177.300 0.025 0.000 1.769 296 P CA -0.232 62.889 63.100 0.035 0.000 1.102 296 P CB 0.029 31.750 31.700 0.035 0.000 1.937 297 G N 0.270 109.088 108.800 0.030 0.000 2.509 297 G HA2 -0.044 3.916 3.960 0.000 0.000 0.218 297 G HA3 -0.044 3.916 3.960 0.000 0.000 0.218 297 G C 0.608 175.524 174.900 0.028 0.000 1.124 297 G CA 0.517 45.639 45.100 0.037 0.000 0.776 297 G HN 0.552 nan 8.290 nan 0.000 0.547 298 S N -2.988 112.729 115.700 0.027 0.000 2.655 298 S HA 0.195 4.665 4.470 0.000 0.000 0.273 298 S C 0.640 175.254 174.600 0.023 0.000 1.177 298 S CA 0.177 58.391 58.200 0.022 0.000 0.918 298 S CB -0.068 63.145 63.200 0.022 0.000 1.217 298 S HN 0.010 nan 8.310 nan 0.000 0.492 299 M N 1.736 121.347 119.600 0.020 0.000 2.195 299 M HA 0.153 4.633 4.480 0.000 0.000 0.260 299 M C 1.218 177.532 176.300 0.023 0.000 1.066 299 M CA 2.874 58.186 55.300 0.019 0.000 1.089 299 M CB -0.720 31.890 32.600 0.016 0.000 1.377 299 M HN 0.655 nan 8.290 nan 0.000 0.411 300 G N -1.290 107.526 108.800 0.026 0.000 3.441 300 G HA2 0.114 4.074 3.960 0.000 0.000 0.263 300 G HA3 0.114 4.074 3.960 0.000 0.000 0.263 300 G C -0.291 174.630 174.900 0.035 0.000 1.014 300 G CA -0.407 44.710 45.100 0.029 0.000 0.833 300 G HN 0.288 nan 8.290 nan 0.000 0.514 301 Q N 1.379 121.201 119.800 0.037 0.000 2.242 301 Q HA 0.008 4.348 4.340 0.000 0.000 0.284 301 Q C -0.162 175.868 176.000 0.050 0.000 1.130 301 Q CA 0.197 56.026 55.803 0.044 0.000 0.940 301 Q CB 1.292 30.058 28.738 0.046 0.000 1.146 301 Q HN 0.243 nan 8.270 nan 0.000 0.388 302 D N 1.614 122.045 120.400 0.051 0.000 2.400 302 D HA 0.059 4.700 4.640 0.000 0.000 0.243 302 D C -0.211 176.131 176.300 0.070 0.000 1.184 302 D CA -0.134 53.901 54.000 0.059 0.000 0.853 302 D CB -0.040 40.791 40.800 0.052 0.000 0.944 302 D HN 0.499 nan 8.370 nan 0.000 0.501 303 A N 0.462 123.322 122.820 0.065 0.000 2.898 303 A HA 0.497 4.817 4.320 0.000 0.000 0.288 303 A C 0.814 178.520 177.584 0.203 0.000 1.771 303 A CA 0.188 52.253 52.037 0.047 0.000 1.383 303 A CB -0.537 18.442 19.000 -0.036 0.000 1.028 303 A HN 0.289 nan 8.150 nan 0.000 0.595 304 G N 0.817 109.738 108.800 0.201 0.000 2.590 304 G HA2 0.553 4.513 3.960 0.000 0.000 0.310 304 G HA3 0.553 4.513 3.960 0.000 0.000 0.310 304 G C -1.164 173.833 174.900 0.162 0.000 1.347 304 G CA -0.377 44.856 45.100 0.221 0.000 0.963 304 G HN 0.784 nan 8.290 nan 0.000 0.494 305 H N 0.568 119.548 119.070 -0.151 0.000 2.961 305 H HA 0.771 5.327 4.556 0.000 0.000 0.371 305 H C -0.705 174.503 175.328 -0.200 0.000 1.190 305 H CA -0.024 55.889 56.048 -0.225 0.000 1.138 305 H CB 2.158 31.647 29.762 -0.456 0.000 1.816 305 H HN 0.775 nan 8.280 nan 0.000 0.551 306 A N 3.393 125.794 122.820 -0.700 0.000 2.365 306 A HA 0.754 5.075 4.320 0.000 0.000 0.318 306 A C -1.521 175.670 177.584 -0.655 0.000 1.091 306 A CA -0.283 51.348 52.037 -0.677 0.000 0.763 306 A CB 0.511 19.249 19.000 -0.436 0.000 1.248 306 A HN 0.636 nan 8.150 nan 0.000 0.442 307 F N -0.719 118.976 119.950 -0.425 0.000 3.122 307 F HA 0.708 5.235 4.527 0.000 0.000 0.325 307 F C -1.296 174.331 175.800 -0.288 0.000 1.162 307 F CA -1.271 56.500 58.000 -0.383 0.000 0.876 307 F CB 0.798 39.562 39.000 -0.394 0.000 1.429 307 F HN 0.367 nan 8.300 nan 0.000 0.484 308 V N 2.033 121.910 119.914 -0.062 0.000 2.555 308 V HA 0.504 4.624 4.120 0.000 0.000 0.302 308 V C -0.333 175.650 176.094 -0.185 0.000 1.038 308 V CA -0.732 61.472 62.300 -0.160 0.000 0.887 308 V CB 1.808 33.505 31.823 -0.211 0.000 0.991 308 V HN 0.630 nan 8.190 nan 0.000 0.434 309 I N 4.461 124.904 120.570 -0.210 0.000 2.312 309 I HA 0.369 4.540 4.170 0.000 0.000 0.290 309 I C -0.350 175.617 176.117 -0.249 0.000 1.008 309 I CA -0.150 60.991 61.300 -0.264 0.000 1.226 309 I CB 1.463 39.274 38.000 -0.315 0.000 1.371 309 I HN 0.825 nan 8.210 nan 0.000 0.468 310 D N 4.651 124.890 120.400 -0.270 0.000 2.804 310 D HA 0.437 5.077 4.640 0.000 0.000 0.308 310 D C -0.052 176.107 176.300 -0.234 0.000 1.371 310 D CA -0.417 53.414 54.000 -0.282 0.000 0.823 310 D CB 0.897 41.494 40.800 -0.338 0.000 1.126 310 D HN 0.641 nan 8.370 nan 0.000 0.467 311 G N -0.333 108.375 108.800 -0.154 0.000 2.321 311 G HA2 0.438 4.398 3.960 0.000 0.000 0.298 311 G HA3 0.438 4.398 3.960 0.000 0.000 0.298 311 G C -1.888 173.080 174.900 0.112 0.000 1.385 311 G CA -0.724 44.320 45.100 -0.093 0.000 0.856 311 G HN 0.291 nan 8.290 nan 0.000 0.584 312 Y N -1.009 119.365 120.300 0.123 0.000 2.670 312 Y HA 0.840 5.390 4.550 0.000 0.000 0.334 312 Y C -0.537 175.491 175.900 0.214 0.000 1.185 312 Y CA -1.170 57.066 58.100 0.226 0.000 1.053 312 Y CB 1.121 39.746 38.460 0.275 0.000 1.298 312 Y HN 0.922 nan 8.280 nan 0.000 0.459 313 N N -0.233 118.666 118.700 0.333 0.000 2.653 313 N HA 0.354 5.094 4.740 0.000 0.000 0.294 313 N C -0.244 175.336 175.510 0.116 0.000 1.305 313 N CA -0.876 52.222 53.050 0.079 0.000 0.827 313 N CB 1.591 39.988 38.487 -0.149 0.000 1.415 313 N HN 0.803 nan 8.380 nan 0.000 0.546 314 K N -0.286 120.120 120.400 0.011 0.000 2.074 314 K HA -0.091 4.229 4.320 0.000 0.000 0.209 314 K C 1.742 178.344 176.600 0.003 0.000 1.048 314 K CA 2.172 58.459 56.287 0.000 0.000 0.926 314 K CB -0.480 32.003 32.500 -0.028 0.000 0.713 314 K HN 0.640 nan 8.250 nan 0.000 0.444 315 A N 0.054 122.874 122.820 0.001 0.000 2.067 315 A HA 0.042 4.362 4.320 0.000 0.000 0.219 315 A C 1.675 179.293 177.584 0.057 0.000 1.158 315 A CA 1.438 53.483 52.037 0.014 0.000 0.661 315 A CB -0.489 18.507 19.000 -0.007 0.000 0.801 315 A HN 0.488 nan 8.150 nan 0.000 0.452 316 G N -2.360 106.503 108.800 0.106 0.000 2.179 316 G HA2 -0.171 3.790 3.960 0.000 0.000 0.220 316 G HA3 -0.171 3.790 3.960 0.000 0.000 0.220 316 G C 0.080 175.118 174.900 0.231 0.000 0.990 316 G CA 0.124 45.336 45.100 0.187 0.000 0.646 316 G HN 0.414 nan 8.290 nan 0.000 0.517 317 L N 0.499 121.845 121.223 0.205 0.000 2.466 317 L HA 0.648 4.988 4.340 0.000 0.000 0.257 317 L C 0.971 178.044 176.870 0.339 0.000 1.189 317 L CA -0.654 54.330 54.840 0.239 0.000 0.813 317 L CB 1.211 43.398 42.059 0.213 0.000 1.118 317 L HN 0.273 nan 8.230 nan 0.000 0.471 318 V N -1.748 118.334 119.914 0.279 0.000 2.735 318 V HA 0.499 4.619 4.120 0.000 0.000 0.310 318 V C -0.127 175.949 176.094 -0.030 0.000 1.061 318 V CA -0.782 61.617 62.300 0.165 0.000 0.913 318 V CB 1.481 33.313 31.823 0.015 0.000 1.005 318 V HN 0.696 nan 8.190 nan 0.000 0.428 319 S N 2.489 117.999 115.700 -0.318 0.000 2.528 319 S HA 0.603 5.073 4.470 0.000 0.000 0.277 319 S C -0.370 173.990 174.600 -0.400 0.000 1.297 319 S CA -0.198 57.641 58.200 -0.602 0.000 1.052 319 S CB 0.553 63.303 63.200 -0.750 0.000 0.917 319 S HN 0.778 nan 8.310 nan 0.000 0.492 320 V N 5.202 124.863 119.914 -0.422 0.000 2.769 320 V HA 0.522 4.643 4.120 0.000 0.000 0.312 320 V C -0.276 175.432 176.094 -0.644 0.000 1.061 320 V CA -1.036 60.867 62.300 -0.662 0.000 0.931 320 V CB 2.138 33.201 31.823 -1.268 0.000 1.010 320 V HN 0.878 nan 8.190 nan 0.000 0.433 321 N N 1.969 120.312 118.700 -0.593 0.000 2.573 321 N HA 0.266 5.006 4.740 0.000 0.000 0.262 321 N C 0.043 175.329 175.510 -0.373 0.000 1.029 321 N CA -0.570 52.238 53.050 -0.404 0.000 0.882 321 N CB 0.956 39.290 38.487 -0.255 0.000 1.204 321 N HN 0.673 nan 8.380 nan 0.000 0.519 322 W N 2.468 123.619 121.300 -0.248 0.000 2.595 322 W HA 0.194 4.854 4.660 0.000 0.000 0.257 322 W C 1.582 177.848 176.519 -0.422 0.000 1.267 322 W CA 0.277 57.365 57.345 -0.427 0.000 1.300 322 W CB 0.181 29.173 29.460 -0.779 0.000 1.120 322 W HN 0.722 nan 8.180 nan 0.000 0.618 323 G N -0.429 108.330 108.800 -0.068 0.000 2.289 323 G HA2 -0.263 3.698 3.960 0.000 0.000 0.280 323 G HA3 -0.263 3.698 3.960 0.000 0.000 0.280 323 G C -0.462 174.452 174.900 0.023 0.000 1.089 323 G CA -0.291 44.788 45.100 -0.035 0.000 0.939 323 G HN 0.273 nan 8.290 nan 0.000 0.499 324 W N 0.913 122.347 121.300 0.224 0.000 1.689 324 W HA 0.373 5.033 4.660 0.000 0.000 0.294 324 W C 0.705 177.319 176.519 0.158 0.000 0.824 324 W CA -1.324 56.123 57.345 0.170 0.000 2.398 324 W CB -1.024 28.526 29.460 0.149 0.000 2.375 324 W HN 0.480 nan 8.180 nan 0.000 0.478 325 N N 0.160 119.053 118.700 0.321 0.000 2.721 325 N HA -0.217 4.523 4.740 0.000 0.000 0.249 325 N C 1.147 176.815 175.510 0.264 0.000 1.072 325 N CA 1.620 54.845 53.050 0.292 0.000 0.710 325 N CB -1.438 37.237 38.487 0.314 0.000 0.993 325 N HN 0.568 nan 8.380 nan 0.000 0.547 326 G N -0.707 108.236 108.800 0.239 0.000 2.179 326 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 326 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 326 G C -0.313 174.736 174.900 0.249 0.000 1.010 326 G CA 0.573 45.796 45.100 0.204 0.000 0.736 326 G HN 0.554 nan 8.290 nan 0.000 0.513 327 D N -0.430 120.164 120.400 0.323 0.000 2.302 327 D HA 0.423 5.063 4.640 0.000 0.000 0.248 327 D C 1.632 178.162 176.300 0.383 0.000 1.094 327 D CA 0.620 54.803 54.000 0.306 0.000 0.897 327 D CB 1.340 42.309 40.800 0.282 0.000 1.200 327 D HN 1.140 nan 8.370 nan 0.000 0.429 328 V N -1.237 118.862 119.914 0.307 0.000 2.745 328 V HA -0.325 3.795 4.120 0.000 0.000 0.150 328 V C 0.029 176.487 176.094 0.607 0.000 0.454 328 V CA 1.122 63.644 62.300 0.369 0.000 1.212 328 V CB -2.372 29.621 31.823 0.283 0.000 1.411 328 V HN 0.468 nan 8.190 nan 0.000 1.061 329 D N 1.199 121.890 120.400 0.485 0.000 2.362 329 D HA 0.628 5.269 4.640 0.000 0.000 0.238 329 D C 0.801 177.285 176.300 0.306 0.000 1.212 329 D CA 1.730 55.948 54.000 0.363 0.000 0.902 329 D CB 1.158 42.043 40.800 0.142 0.000 1.180 329 D HN 1.325 nan 8.370 nan 0.000 0.445 330 G N -0.693 108.219 108.800 0.187 0.000 2.340 330 G HA2 0.015 3.975 3.960 0.000 0.000 0.282 330 G HA3 0.015 3.975 3.960 0.000 0.000 0.282 330 G C -1.658 173.236 174.900 -0.010 0.000 1.312 330 G CA -1.049 44.084 45.100 0.055 0.000 0.942 330 G HN 0.284 nan 8.290 nan 0.000 0.495 331 Y N 0.338 120.619 120.300 -0.030 0.000 2.359 331 Y HA 0.630 5.181 4.550 0.000 0.000 0.334 331 Y C 0.274 176.096 175.900 -0.130 0.000 1.058 331 Y CA 0.646 58.733 58.100 -0.022 0.000 1.244 331 Y CB 0.783 39.221 38.460 -0.036 0.000 1.187 331 Y HN 0.501 nan 8.280 nan 0.000 0.510 332 Y N 0.798 121.183 120.300 0.141 0.000 2.609 332 Y HA 0.403 4.954 4.550 0.000 0.000 0.342 332 Y C -0.465 175.507 175.900 0.121 0.000 1.058 332 Y CA -1.663 56.519 58.100 0.137 0.000 1.055 332 Y CB 1.689 40.227 38.460 0.130 0.000 1.292 332 Y HN 0.290 nan 8.280 nan 0.000 0.476 333 K N 1.944 122.528 120.400 0.308 0.000 2.312 333 K HA 0.221 4.541 4.320 0.000 0.000 0.287 333 K C 0.740 177.460 176.600 0.201 0.000 1.062 333 K CA -0.040 56.374 56.287 0.212 0.000 0.934 333 K CB 1.043 33.646 32.500 0.172 0.000 1.027 333 K HN 0.657 nan 8.250 nan 0.000 0.478 334 I N 2.633 123.286 120.570 0.139 0.000 2.335 334 I HA -0.312 3.858 4.170 0.000 0.000 0.251 334 I C 0.611 176.825 176.117 0.161 0.000 1.129 334 I CA 1.759 63.122 61.300 0.106 0.000 1.402 334 I CB 0.155 38.182 38.000 0.045 0.000 1.069 334 I HN 0.673 nan 8.210 nan 0.000 0.424 335 D N -0.089 120.399 120.400 0.147 0.000 2.234 335 D HA -0.117 4.524 4.640 0.000 0.000 0.205 335 D C 2.053 178.448 176.300 0.159 0.000 0.962 335 D CA 0.724 54.806 54.000 0.138 0.000 0.855 335 D CB 0.148 41.009 40.800 0.102 0.000 0.951 335 D HN 0.220 nan 8.370 nan 0.000 0.500 336 L N -0.067 121.263 121.223 0.179 0.000 2.115 336 L HA 0.179 4.520 4.340 0.000 0.000 0.200 336 L C 0.629 177.642 176.870 0.239 0.000 1.094 336 L CA 0.564 55.516 54.840 0.186 0.000 0.769 336 L CB -0.789 41.385 42.059 0.191 0.000 0.931 336 L HN 0.149 nan 8.230 nan 0.000 0.455 337 L N 2.675 124.079 121.223 0.302 0.000 3.721 337 L HA -0.209 4.131 4.340 0.000 0.000 0.625 337 L C -0.288 176.739 176.870 0.261 0.000 1.186 337 L CA 0.018 55.076 54.840 0.363 0.000 0.961 337 L CB -1.711 40.625 42.059 0.463 0.000 1.418 337 L HN 0.643 nan 8.230 nan 0.000 0.838 338 N N 0.650 119.494 118.700 0.239 0.000 2.813 338 N HA 0.337 5.078 4.740 0.000 0.000 0.282 338 N C -2.747 172.844 175.510 0.134 0.000 1.748 338 N CA -1.737 51.376 53.050 0.105 0.000 0.860 338 N CB 0.898 39.465 38.487 0.134 0.000 1.204 338 N HN 0.132 nan 8.380 nan 0.000 0.490 339 P HA 0.114 nan 4.420 nan 0.000 0.260 339 P C 1.019 178.309 177.300 -0.016 0.000 1.207 339 P CA 0.730 63.781 63.100 -0.082 0.000 0.780 339 P CB 0.104 31.393 31.700 -0.684 0.000 0.789 340 G N 4.288 113.144 108.800 0.094 0.000 2.337 340 G HA2 -0.350 3.610 3.960 0.000 0.000 0.290 340 G HA3 -0.350 3.610 3.960 0.000 0.000 0.290 340 G C 0.574 175.447 174.900 -0.046 0.000 1.003 340 G CA 0.220 45.330 45.100 0.016 0.000 0.825 340 G HN 0.622 nan 8.290 nan 0.000 0.509 341 N N -2.149 116.530 118.700 -0.035 0.000 2.710 341 N HA -0.231 4.509 4.740 0.000 0.000 0.249 341 N C 1.409 176.821 175.510 -0.164 0.000 1.059 341 N CA 1.854 54.860 53.050 -0.074 0.000 0.720 341 N CB -1.080 37.380 38.487 -0.045 0.000 0.983 341 N HN 0.728 nan 8.380 nan 0.000 0.544 342 M N -1.669 117.767 119.600 -0.274 0.000 2.240 342 M HA 0.027 4.507 4.480 0.000 0.000 0.257 342 M C 0.729 176.711 176.300 -0.531 0.000 1.107 342 M CA 1.257 56.266 55.300 -0.486 0.000 1.169 342 M CB -0.017 32.109 32.600 -0.791 0.000 1.307 342 M HN 0.123 nan 8.290 nan 0.000 0.447 343 Y N -1.107 119.046 120.300 -0.245 0.000 2.699 343 Y HA 0.586 5.136 4.550 0.000 0.000 0.326 343 Y C -0.065 175.590 175.900 -0.408 0.000 1.141 343 Y CA -1.160 56.710 58.100 -0.384 0.000 1.246 343 Y CB 1.465 39.545 38.460 -0.632 0.000 1.426 343 Y HN -0.086 nan 8.280 nan 0.000 0.559 344 S N 0.492 115.978 115.700 -0.355 0.000 2.599 344 S HA 0.368 4.838 4.470 0.000 0.000 0.269 344 S C -1.808 172.624 174.600 -0.281 0.000 1.135 344 S CA -0.709 57.338 58.200 -0.255 0.000 1.027 344 S CB -0.194 62.964 63.200 -0.070 0.000 1.129 344 S HN 0.479 nan 8.310 nan 0.000 0.458 345 F N 3.472 123.518 119.950 0.158 0.000 2.351 345 F HA 0.281 4.809 4.527 0.000 0.000 0.362 345 F C 1.632 177.551 175.800 0.198 0.000 1.131 345 F CA -0.363 57.758 58.000 0.201 0.000 1.187 345 F CB 0.905 40.099 39.000 0.323 0.000 1.434 345 F HN 0.513 nan 8.300 nan 0.000 0.553 346 T N -0.248 114.459 114.554 0.255 0.000 3.044 346 T HA 0.268 4.618 4.350 0.000 0.000 0.237 346 T C 1.052 175.835 174.700 0.139 0.000 1.001 346 T CA 0.156 62.363 62.100 0.178 0.000 1.160 346 T CB 0.003 68.936 68.868 0.107 0.000 0.889 346 T HN 0.376 nan 8.240 nan 0.000 0.442 347 A N 1.473 124.368 122.820 0.125 0.000 2.371 347 A HA 0.480 4.801 4.320 0.000 0.000 0.257 347 A C 0.304 177.928 177.584 0.067 0.000 1.089 347 A CA -0.372 51.710 52.037 0.075 0.000 0.794 347 A CB -0.320 18.720 19.000 0.068 0.000 1.029 347 A HN 0.520 nan 8.150 nan 0.000 0.488 348 E N -0.049 120.156 120.200 0.009 0.000 2.297 348 E HA -0.190 4.160 4.350 0.000 0.000 0.228 348 E C -0.317 176.253 176.600 -0.049 0.000 1.213 348 E CA 0.743 57.134 56.400 -0.015 0.000 0.712 348 E CB -1.371 28.346 29.700 0.029 0.000 1.202 348 E HN 0.801 nan 8.360 nan 0.000 0.376 349 Q N 0.948 120.681 119.800 -0.113 0.000 2.421 349 Q HA 0.257 4.597 4.340 0.000 0.000 0.255 349 Q C 0.102 175.889 176.000 -0.354 0.000 1.013 349 Q CA 0.619 56.304 55.803 -0.197 0.000 0.895 349 Q CB 0.763 29.426 28.738 -0.125 0.000 1.271 349 Q HN 0.293 nan 8.270 nan 0.000 0.460 350 D N 0.166 120.287 120.400 -0.466 0.000 2.653 350 D HA 0.506 5.146 4.640 0.000 0.000 0.258 350 D C -0.946 175.040 176.300 -0.524 0.000 1.252 350 D CA -0.777 53.002 54.000 -0.368 0.000 0.777 350 D CB 0.708 41.405 40.800 -0.171 0.000 1.339 350 D HN 0.565 nan 8.370 nan 0.000 0.422 351 M N -1.292 118.089 119.600 -0.365 0.000 2.683 351 M HA 0.738 5.218 4.480 0.000 0.000 0.274 351 M C -1.890 174.281 176.300 -0.215 0.000 1.272 351 M CA -1.052 54.057 55.300 -0.318 0.000 0.833 351 M CB 2.444 34.871 32.600 -0.289 0.000 1.708 351 M HN 0.152 nan 8.290 nan 0.000 0.463 352 V N 2.670 122.498 119.914 -0.143 0.000 2.313 352 V HA 0.526 4.646 4.120 0.000 0.000 0.278 352 V C -0.142 175.862 176.094 -0.150 0.000 1.017 352 V CA -0.614 61.624 62.300 -0.103 0.000 0.823 352 V CB 0.748 32.524 31.823 -0.079 0.000 1.010 352 V HN 0.928 nan 8.190 nan 0.000 0.443 353 R N 2.868 123.276 120.500 -0.154 0.000 2.608 353 R HA 0.810 5.151 4.340 0.000 0.000 0.255 353 R C 0.798 177.009 176.300 -0.150 0.000 1.086 353 R CA 0.043 56.059 56.100 -0.139 0.000 1.125 353 R CB 0.765 30.981 30.300 -0.141 0.000 1.193 353 R HN 0.923 nan 8.270 nan 0.000 0.553 354 G N -0.583 108.141 108.800 -0.126 0.000 2.137 354 G HA2 -0.205 3.756 3.960 0.000 0.000 0.237 354 G HA3 -0.205 3.756 3.960 0.000 0.000 0.237 354 G C -0.498 173.969 174.900 -0.723 0.000 1.002 354 G CA 0.044 44.966 45.100 -0.296 0.000 0.702 354 G HN 0.410 nan 8.290 nan 0.000 0.515 355 V N 1.274 120.813 119.914 -0.626 0.000 2.311 355 V HA 0.762 4.882 4.120 0.000 0.000 0.275 355 V C -0.074 175.558 176.094 -0.771 0.000 1.022 355 V CA -0.241 61.582 62.300 -0.795 0.000 0.830 355 V CB -0.012 31.412 31.823 -0.666 0.000 1.012 355 V HN 0.834 nan 8.190 nan 0.000 0.452 356 Y N 1.648 121.548 120.300 -0.666 0.000 2.687 356 Y HA 0.681 5.231 4.550 0.000 0.000 0.338 356 Y C 0.177 175.567 175.900 -0.851 0.000 1.189 356 Y CA -1.204 56.081 58.100 -1.359 0.000 1.097 356 Y CB 0.636 38.352 38.460 -1.239 0.000 1.342 356 Y HN 0.603 nan 8.280 nan 0.000 0.461 357 G N 2.627 110.899 108.800 -0.880 0.000 2.365 357 G HA2 0.320 4.280 3.960 0.000 0.000 0.249 357 G HA3 0.320 4.280 3.960 0.000 0.000 0.249 357 G C -0.377 174.254 174.900 -0.448 0.000 1.288 357 G CA -0.740 43.840 45.100 -0.867 0.000 0.887 357 G HN 0.661 nan 8.290 nan 0.000 0.524 358 K N 2.459 122.541 120.400 -0.530 0.000 2.457 358 K HA 0.007 4.327 4.320 0.000 0.000 0.269 358 K C -1.686 174.855 176.600 -0.099 0.000 0.969 358 K CA -0.491 55.685 56.287 -0.186 0.000 0.921 358 K CB 0.079 32.511 32.500 -0.112 0.000 0.940 358 K HN 0.394 nan 8.250 nan 0.000 0.517 359 P HA 0.009 nan 4.420 nan 0.000 0.269 359 P C -0.610 176.690 177.300 0.001 0.000 1.215 359 P CA -0.239 62.856 63.100 -0.008 0.000 0.780 359 P CB 0.431 32.133 31.700 0.004 0.000 0.898 360 L N 1.479 122.709 121.223 0.011 0.000 2.468 360 L HA 0.300 4.641 4.340 0.000 0.000 0.254 360 L C 1.273 178.156 176.870 0.021 0.000 1.171 360 L CA 0.315 55.170 54.840 0.025 0.000 0.809 360 L CB -0.306 41.769 42.059 0.027 0.000 1.155 360 L HN 0.471 nan 8.230 nan 0.000 0.473 361 E N 0.000 120.214 120.200 0.024 0.000 2.725 361 E HA 0.000 4.350 4.350 0.000 0.000 0.291 361 E CA 0.000 56.411 56.400 0.019 0.000 0.976 361 E CB 0.000 29.711 29.700 0.019 0.000 0.812 361 E HN 0.000 nan 8.360 nan 0.000 0.440