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 1q07_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNISDVAKIT GLTSKAIRFY EEKGLVTPPM RSENGYRTYT QQHLNELTLL DATA SEQUENCE RQARQVGFNL EESGELVNLF NDPQRHSADV KRRTLEKVAE IERHIEELQS DATA SEQUENCE MRDQLLALAN ACPGXXXXXC PIIENLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.424 176.300 0.206 0.000 1.140 1 M CA 0.000 55.383 55.300 0.138 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 N N 0.309 119.098 118.700 0.147 0.000 2.478 2 N HA 0.571 5.311 4.740 -0.000 0.000 0.275 2 N C 0.315 175.907 175.510 0.137 0.000 1.221 2 N CA -0.954 52.202 53.050 0.176 0.000 0.979 2 N CB 1.068 39.602 38.487 0.077 0.000 1.202 2 N HN 0.845 nan 8.380 nan 0.000 0.564 3 I N -0.367 120.300 120.570 0.161 0.000 2.335 3 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 3 I C 1.326 177.391 176.117 -0.087 0.000 1.129 3 I CA 1.272 62.548 61.300 -0.039 0.000 1.402 3 I CB -0.123 37.919 38.000 0.071 0.000 1.069 3 I HN 0.620 nan 8.210 nan 0.000 0.424 4 S N 0.797 116.480 115.700 -0.029 0.000 2.353 4 S HA -0.224 4.246 4.470 -0.000 0.000 0.222 4 S C 1.585 176.159 174.600 -0.044 0.000 1.035 4 S CA 1.744 59.923 58.200 -0.034 0.000 1.025 4 S CB -0.484 62.703 63.200 -0.021 0.000 0.902 4 S HN 0.547 nan 8.310 nan 0.000 0.440 5 D N 1.197 121.577 120.400 -0.034 0.000 2.123 5 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 5 D C 2.102 178.367 176.300 -0.058 0.000 0.992 5 D CA 0.950 54.932 54.000 -0.030 0.000 0.833 5 D CB -0.555 40.242 40.800 -0.005 0.000 0.954 5 D HN 0.225 nan 8.370 nan 0.000 0.455 6 V N 1.734 121.577 119.914 -0.117 0.000 2.469 6 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 6 V C 2.564 178.581 176.094 -0.127 0.000 1.064 6 V CA 1.759 63.955 62.300 -0.175 0.000 1.066 6 V CB -0.762 30.800 31.823 -0.434 0.000 0.667 6 V HN 0.183 nan 8.190 nan 0.000 0.461 7 A N 0.169 122.924 122.820 -0.109 0.000 1.841 7 A HA -0.214 4.106 4.320 -0.000 0.000 0.214 7 A C 2.276 179.836 177.584 -0.041 0.000 1.195 7 A CA 1.900 53.899 52.037 -0.064 0.000 0.611 7 A CB -0.464 18.505 19.000 -0.051 0.000 0.835 7 A HN 0.528 nan 8.150 nan 0.000 0.443 8 K N -0.295 120.083 120.400 -0.036 0.000 2.074 8 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 8 K C 1.749 178.336 176.600 -0.022 0.000 1.048 8 K CA 1.699 57.971 56.287 -0.024 0.000 0.926 8 K CB -0.407 32.081 32.500 -0.020 0.000 0.713 8 K HN 0.552 nan 8.250 nan 0.000 0.444 9 I N 0.809 121.362 120.570 -0.027 0.000 2.353 9 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 9 I C 2.433 178.536 176.117 -0.023 0.000 1.119 9 I CA 1.425 62.712 61.300 -0.022 0.000 1.417 9 I CB -0.422 37.566 38.000 -0.021 0.000 1.078 9 I HN 0.325 nan 8.210 nan 0.000 0.421 10 T N -2.543 111.994 114.554 -0.030 0.000 3.057 10 T HA 0.240 4.589 4.350 -0.000 0.000 0.254 10 T C 1.534 176.227 174.700 -0.012 0.000 1.094 10 T CA 0.498 62.584 62.100 -0.025 0.000 1.088 10 T CB 0.493 69.343 68.868 -0.031 0.000 0.934 10 T HN 0.473 nan 8.240 nan 0.000 0.497 11 G N 1.227 110.021 108.800 -0.010 0.000 2.149 11 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.235 11 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.235 11 G C -0.237 174.670 174.900 0.011 0.000 1.018 11 G CA 0.200 45.300 45.100 -0.001 0.000 0.728 11 G HN 0.634 nan 8.290 nan 0.000 0.508 12 L N 0.586 121.817 121.223 0.014 0.000 2.333 12 L HA 0.724 5.064 4.340 -0.000 0.000 0.269 12 L C 1.156 178.033 176.870 0.012 0.000 1.010 12 L CA -0.618 54.245 54.840 0.038 0.000 0.818 12 L CB 2.008 44.118 42.059 0.086 0.000 1.306 12 L HN 0.324 nan 8.230 nan 0.000 0.430 13 T N -2.271 112.288 114.554 0.008 0.000 2.904 13 T HA 0.151 4.501 4.350 -0.000 0.000 0.290 13 T C 1.058 175.753 174.700 -0.009 0.000 1.018 13 T CA -0.648 61.446 62.100 -0.010 0.000 1.075 13 T CB 1.467 70.321 68.868 -0.023 0.000 0.986 13 T HN 0.530 nan 8.240 nan 0.000 0.523 14 S N 0.818 116.510 115.700 -0.013 0.000 2.387 14 S HA -0.128 4.341 4.470 -0.000 0.000 0.230 14 S C 2.111 176.714 174.600 0.006 0.000 1.035 14 S CA 0.834 59.031 58.200 -0.006 0.000 1.014 14 S CB -0.340 62.858 63.200 -0.003 0.000 0.836 14 S HN 0.651 nan 8.310 nan 0.000 0.466 15 K N 1.585 121.980 120.400 -0.009 0.000 2.020 15 K HA -0.079 4.241 4.320 -0.000 0.000 0.212 15 K C 2.330 178.917 176.600 -0.022 0.000 1.050 15 K CA 1.624 57.902 56.287 -0.015 0.000 0.929 15 K CB -0.810 31.662 32.500 -0.047 0.000 0.714 15 K HN 0.346 nan 8.250 nan 0.000 0.443 16 A N 1.228 124.007 122.820 -0.068 0.000 1.877 16 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 16 A C 2.364 179.882 177.584 -0.110 0.000 1.186 16 A CA 1.628 53.565 52.037 -0.168 0.000 0.620 16 A CB -0.621 18.320 19.000 -0.098 0.000 0.822 16 A HN 0.314 nan 8.150 nan 0.000 0.443 17 I N -1.213 119.395 120.570 0.063 0.000 2.163 17 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 17 I C 2.748 178.951 176.117 0.144 0.000 1.085 17 I CA 1.390 62.784 61.300 0.157 0.000 1.347 17 I CB -0.320 37.708 38.000 0.047 0.000 1.044 17 I HN 0.203 nan 8.210 nan 0.000 0.408 18 R N 0.560 121.117 120.500 0.096 0.000 2.120 18 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 18 R C 2.153 178.495 176.300 0.069 0.000 1.123 18 R CA 1.442 57.598 56.100 0.094 0.000 0.975 18 R CB -0.928 29.419 30.300 0.078 0.000 0.866 18 R HN 0.315 nan 8.270 nan 0.000 0.446 19 F N 0.203 120.084 119.950 -0.114 0.000 2.084 19 F HA -0.228 4.299 4.527 -0.000 0.000 0.296 19 F C 1.590 177.321 175.800 -0.115 0.000 1.111 19 F CA 1.426 59.321 58.000 -0.176 0.000 1.224 19 F CB -0.562 38.233 39.000 -0.341 0.000 0.991 19 F HN -0.044 nan 8.300 nan 0.000 0.471 20 Y N 0.787 121.105 120.300 0.029 0.000 2.274 20 Y HA -0.190 4.360 4.550 -0.000 0.000 0.290 20 Y C 2.572 178.419 175.900 -0.089 0.000 1.145 20 Y CA 1.510 59.577 58.100 -0.056 0.000 1.203 20 Y CB -1.155 37.347 38.460 0.070 0.000 0.984 20 Y HN 0.305 nan 8.280 nan 0.000 0.533 21 E N 0.404 120.661 120.200 0.095 0.000 2.047 21 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 21 E C 2.028 178.609 176.600 -0.032 0.000 0.987 21 E CA 1.192 57.626 56.400 0.057 0.000 0.799 21 E CB 0.011 29.759 29.700 0.079 0.000 0.752 21 E HN 0.396 nan 8.360 nan 0.000 0.449 22 E N 0.665 120.803 120.200 -0.104 0.000 2.153 22 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 22 E C 1.574 178.063 176.600 -0.185 0.000 0.988 22 E CA 1.264 57.580 56.400 -0.139 0.000 0.811 22 E CB 0.141 29.741 29.700 -0.166 0.000 0.746 22 E HN 0.039 nan 8.360 nan 0.000 0.466 23 K N -0.908 119.322 120.400 -0.285 0.000 2.459 23 K HA 0.114 4.434 4.320 -0.000 0.000 0.193 23 K C 1.127 177.673 176.600 -0.089 0.000 1.030 23 K CA 0.755 56.907 56.287 -0.225 0.000 1.026 23 K CB 0.181 32.496 32.500 -0.309 0.000 0.809 23 K HN 0.299 nan 8.250 nan 0.000 0.504 24 G N 1.791 110.560 108.800 -0.052 0.000 2.160 24 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.251 24 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.251 24 G C 0.724 175.632 174.900 0.013 0.000 1.008 24 G CA 0.374 45.469 45.100 -0.008 0.000 0.724 24 G HN 0.317 nan 8.290 nan 0.000 0.514 25 L N -0.688 120.552 121.223 0.028 0.000 2.313 25 L HA 0.236 4.576 4.340 -0.000 0.000 0.214 25 L C 1.553 178.443 176.870 0.034 0.000 1.119 25 L CA 1.193 56.053 54.840 0.035 0.000 0.809 25 L CB -0.224 41.872 42.059 0.061 0.000 0.933 25 L HN 0.482 nan 8.230 nan 0.000 0.449 26 V N -5.344 114.614 119.914 0.073 0.000 3.074 26 V HA 0.460 4.580 4.120 -0.000 0.000 0.314 26 V C 0.128 176.302 176.094 0.133 0.000 1.117 26 V CA -0.818 61.542 62.300 0.100 0.000 1.014 26 V CB 1.434 33.341 31.823 0.140 0.000 1.057 26 V HN -0.104 nan 8.190 nan 0.000 0.438 27 T N 4.843 119.500 114.554 0.172 0.000 2.867 27 T HA 0.252 4.602 4.350 -0.000 0.000 0.297 27 T C -2.206 172.650 174.700 0.261 0.000 0.989 27 T CA 0.078 62.290 62.100 0.187 0.000 1.159 27 T CB 0.243 69.196 68.868 0.142 0.000 0.928 27 T HN 0.858 nan 8.240 nan 0.000 0.538 28 P HA 0.115 nan 4.420 nan 0.000 0.267 28 P C -2.498 174.772 177.300 -0.049 0.000 1.200 28 P CA -1.206 61.924 63.100 0.050 0.000 0.772 28 P CB -0.232 31.478 31.700 0.018 0.000 0.855 29 P HA 0.216 nan 4.420 nan 0.000 0.274 29 P C -0.051 177.027 177.300 -0.371 0.000 1.256 29 P CA -0.124 62.529 63.100 -0.744 0.000 0.795 29 P CB 0.699 31.761 31.700 -1.063 0.000 1.038 30 M N 0.512 119.910 119.600 -0.337 0.000 2.283 30 M HA 0.361 4.841 4.480 -0.000 0.000 0.314 30 M C 0.951 177.157 176.300 -0.156 0.000 1.153 30 M CA -0.238 54.971 55.300 -0.150 0.000 1.084 30 M CB 0.796 33.354 32.600 -0.071 0.000 1.468 30 M HN 0.179 nan 8.290 nan 0.000 0.474 31 R N 0.149 120.593 120.500 -0.094 0.000 2.589 31 R HA 0.492 4.831 4.340 -0.000 0.000 0.293 31 R C -0.444 175.822 176.300 -0.057 0.000 0.963 31 R CA -0.458 55.594 56.100 -0.080 0.000 0.905 31 R CB 1.999 32.250 30.300 -0.082 0.000 1.144 31 R HN 0.909 nan 8.270 nan 0.000 0.459 32 S N 0.881 116.556 115.700 -0.042 0.000 2.713 32 S HA 0.122 4.592 4.470 -0.000 0.000 0.277 32 S C 0.676 175.247 174.600 -0.048 0.000 1.168 32 S CA -0.740 57.448 58.200 -0.020 0.000 0.994 32 S CB 0.927 64.148 63.200 0.035 0.000 1.054 32 S HN 0.539 nan 8.310 nan 0.000 0.555 33 E N 1.079 121.263 120.200 -0.026 0.000 2.267 33 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 33 E C 1.103 177.664 176.600 -0.065 0.000 0.998 33 E CA 1.228 57.607 56.400 -0.035 0.000 0.830 33 E CB -0.418 29.275 29.700 -0.011 0.000 0.751 33 E HN 0.568 nan 8.360 nan 0.000 0.491 34 N N -0.528 118.122 118.700 -0.082 0.000 2.325 34 N HA 0.075 4.815 4.740 -0.000 0.000 0.182 34 N C 0.934 176.147 175.510 -0.495 0.000 1.088 34 N CA 0.868 53.810 53.050 -0.181 0.000 0.879 34 N CB 1.132 39.623 38.487 0.007 0.000 0.983 34 N HN 0.300 nan 8.380 nan 0.000 0.471 35 G N 0.428 109.000 108.800 -0.381 0.000 2.131 35 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.223 35 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.223 35 G C -0.431 174.190 174.900 -0.465 0.000 0.990 35 G CA -0.198 44.654 45.100 -0.413 0.000 0.671 35 G HN 0.370 nan 8.290 nan 0.000 0.521 36 Y N -0.240 120.048 120.300 -0.021 0.000 2.488 36 Y HA 0.680 5.229 4.550 -0.000 0.000 0.325 36 Y C 1.279 177.150 175.900 -0.048 0.000 1.204 36 Y CA -1.224 56.864 58.100 -0.020 0.000 1.229 36 Y CB 0.921 39.381 38.460 -0.001 0.000 1.274 36 Y HN 0.028 nan 8.280 nan 0.000 0.493 37 R N 1.065 121.645 120.500 0.133 0.000 2.389 37 R HA 0.318 4.658 4.340 -0.000 0.000 0.295 37 R C -0.735 175.515 176.300 -0.083 0.000 1.075 37 R CA -0.157 55.905 56.100 -0.063 0.000 1.005 37 R CB 0.451 30.715 30.300 -0.059 0.000 0.987 37 R HN 0.692 nan 8.270 nan 0.000 0.452 38 T N -0.155 114.232 114.554 -0.279 0.000 2.893 38 T HA 0.517 4.867 4.350 -0.000 0.000 0.293 38 T C -0.924 173.538 174.700 -0.396 0.000 1.027 38 T CA -0.872 61.145 62.100 -0.138 0.000 0.988 38 T CB 0.991 69.848 68.868 -0.020 0.000 1.043 38 T HN 0.330 nan 8.240 nan 0.000 0.461 39 Y N 0.601 120.894 120.300 -0.012 0.000 2.587 39 Y HA 0.770 5.320 4.550 -0.000 0.000 0.337 39 Y C 1.049 177.076 175.900 0.212 0.000 1.065 39 Y CA -0.895 57.229 58.100 0.039 0.000 1.126 39 Y CB 2.110 40.569 38.460 -0.002 0.000 1.279 39 Y HN 1.024 nan 8.280 nan 0.000 0.489 40 T N -2.864 112.033 114.554 0.571 0.000 2.888 40 T HA 0.239 4.589 4.350 -0.000 0.000 0.288 40 T C 0.642 175.464 174.700 0.202 0.000 1.063 40 T CA -0.770 61.495 62.100 0.275 0.000 1.010 40 T CB 1.694 70.659 68.868 0.162 0.000 1.214 40 T HN 0.488 nan 8.240 nan 0.000 0.533 41 Q N 0.247 120.113 119.800 0.110 0.000 2.173 41 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 41 Q C 2.198 178.236 176.000 0.064 0.000 0.989 41 Q CA 2.383 58.233 55.803 0.079 0.000 0.872 41 Q CB -0.674 28.098 28.738 0.056 0.000 0.909 41 Q HN 0.794 nan 8.270 nan 0.000 0.420 42 Q N -0.859 118.949 119.800 0.012 0.000 2.096 42 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 42 Q C 1.698 177.665 176.000 -0.055 0.000 0.982 42 Q CA 2.069 57.848 55.803 -0.040 0.000 0.850 42 Q CB -0.375 28.265 28.738 -0.165 0.000 0.901 42 Q HN 0.658 nan 8.270 nan 0.000 0.422 43 H N -0.870 118.278 119.070 0.130 0.000 2.428 43 H HA -0.054 4.502 4.556 -0.000 0.000 0.296 43 H C 1.849 177.225 175.328 0.079 0.000 1.062 43 H CA 1.217 57.357 56.048 0.153 0.000 1.350 43 H CB 0.024 29.976 29.762 0.316 0.000 1.403 43 H HN 0.220 nan 8.280 nan 0.000 0.533 44 L N 1.435 122.755 121.223 0.162 0.000 2.046 44 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 44 L C 1.997 178.858 176.870 -0.015 0.000 1.077 44 L CA 1.245 56.118 54.840 0.056 0.000 0.747 44 L CB -0.578 41.511 42.059 0.049 0.000 0.896 44 L HN 0.204 nan 8.230 nan 0.000 0.432 45 N N -0.461 118.225 118.700 -0.024 0.000 2.106 45 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 45 N C 1.757 177.079 175.510 -0.314 0.000 1.029 45 N CA 1.311 54.271 53.050 -0.150 0.000 0.848 45 N CB -0.188 38.269 38.487 -0.050 0.000 1.007 45 N HN 0.452 nan 8.380 nan 0.000 0.423 46 E N 0.772 120.856 120.200 -0.194 0.000 2.085 46 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 46 E C 2.113 178.598 176.600 -0.192 0.000 0.994 46 E CA 0.732 57.010 56.400 -0.202 0.000 0.801 46 E CB -0.110 29.586 29.700 -0.006 0.000 0.743 46 E HN 0.276 nan 8.360 nan 0.000 0.453 47 L N 0.339 121.499 121.223 -0.106 0.000 2.056 47 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 47 L C 2.622 179.406 176.870 -0.145 0.000 1.078 47 L CA 1.118 55.889 54.840 -0.115 0.000 0.749 47 L CB -0.541 41.502 42.059 -0.027 0.000 0.901 47 L HN 0.151 nan 8.230 nan 0.000 0.433 48 T N 0.476 114.950 114.554 -0.133 0.000 2.635 48 T HA -0.238 4.111 4.350 -0.000 0.000 0.267 48 T C 1.821 176.423 174.700 -0.163 0.000 1.040 48 T CA 1.852 63.877 62.100 -0.125 0.000 1.156 48 T CB -0.331 68.466 68.868 -0.120 0.000 0.863 48 T HN 0.156 nan 8.240 nan 0.000 0.430 49 L N 0.913 121.985 121.223 -0.251 0.000 2.013 49 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 49 L C 2.174 178.910 176.870 -0.223 0.000 1.073 49 L CA 1.654 56.330 54.840 -0.274 0.000 0.753 49 L CB -1.057 40.740 42.059 -0.435 0.000 0.890 49 L HN 0.147 nan 8.230 nan 0.000 0.432 50 L N -0.094 120.974 121.223 -0.258 0.000 2.042 50 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 50 L C 2.846 179.599 176.870 -0.196 0.000 1.076 50 L CA 1.960 56.623 54.840 -0.294 0.000 0.749 50 L CB -0.893 40.857 42.059 -0.515 0.000 0.893 50 L HN 0.409 nan 8.230 nan 0.000 0.432 51 R N -0.865 119.551 120.500 -0.140 0.000 2.073 51 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 51 R C 2.157 178.455 176.300 -0.003 0.000 1.134 51 R CA 1.834 57.915 56.100 -0.032 0.000 0.952 51 R CB -0.179 30.115 30.300 -0.011 0.000 0.850 51 R HN 0.525 nan 8.270 nan 0.000 0.433 52 Q N -0.669 119.116 119.800 -0.026 0.000 2.230 52 Q HA -0.032 4.307 4.340 -0.000 0.000 0.202 52 Q C 1.955 177.990 176.000 0.058 0.000 0.963 52 Q CA 1.156 56.963 55.803 0.008 0.000 0.866 52 Q CB 0.098 28.827 28.738 -0.015 0.000 0.931 52 Q HN 0.405 nan 8.270 nan 0.000 0.452 53 A N 0.998 123.838 122.820 0.033 0.000 1.929 53 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 53 A C 1.943 179.694 177.584 0.280 0.000 1.176 53 A CA 0.784 52.905 52.037 0.140 0.000 0.628 53 A CB -0.060 18.867 19.000 -0.122 0.000 0.816 53 A HN 0.090 nan 8.150 nan 0.000 0.444 54 R N -0.057 120.531 120.500 0.147 0.000 2.090 54 R HA -0.064 4.276 4.340 -0.000 0.000 0.228 54 R C 2.086 178.459 176.300 0.123 0.000 1.110 54 R CA 1.452 57.644 56.100 0.154 0.000 0.973 54 R CB -0.959 29.423 30.300 0.136 0.000 0.869 54 R HN 0.724 nan 8.270 nan 0.000 0.440 55 Q N 0.492 120.350 119.800 0.097 0.000 2.170 55 Q HA -0.082 4.257 4.340 -0.000 0.000 0.203 55 Q C 1.658 177.695 176.000 0.062 0.000 0.976 55 Q CA 1.634 57.477 55.803 0.067 0.000 0.858 55 Q CB 0.100 28.867 28.738 0.049 0.000 0.907 55 Q HN 0.295 nan 8.270 nan 0.000 0.433 56 V N -4.194 115.778 119.914 0.096 0.000 3.577 56 V HA 0.428 4.547 4.120 -0.000 0.000 0.294 56 V C 0.952 177.020 176.094 -0.044 0.000 1.317 56 V CA 0.713 63.044 62.300 0.052 0.000 1.169 56 V CB -0.075 31.813 31.823 0.108 0.000 1.011 56 V HN 0.396 nan 8.190 nan 0.000 0.426 57 G N -0.290 108.503 108.800 -0.011 0.000 2.218 57 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 57 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 57 G C -0.202 174.630 174.900 -0.113 0.000 0.994 57 G CA -0.126 44.923 45.100 -0.085 0.000 0.637 57 G HN 0.482 nan 8.290 nan 0.000 0.505 58 F N 2.796 122.765 119.950 0.033 0.000 2.518 58 F HA 0.421 4.948 4.527 -0.000 0.000 0.359 58 F C 1.273 177.098 175.800 0.042 0.000 1.118 58 F CA 0.099 58.117 58.000 0.032 0.000 1.287 58 F CB 0.542 39.554 39.000 0.021 0.000 1.132 58 F HN 0.440 nan 8.300 nan 0.000 0.587 59 N N 2.099 120.934 118.700 0.226 0.000 2.374 59 N HA 0.203 4.943 4.740 -0.000 0.000 0.284 59 N C 0.680 176.297 175.510 0.178 0.000 1.280 59 N CA -0.496 52.651 53.050 0.162 0.000 0.963 59 N CB 0.262 38.818 38.487 0.116 0.000 1.141 59 N HN 0.579 nan 8.380 nan 0.000 0.565 60 L N -1.070 120.254 121.223 0.168 0.000 1.961 60 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 60 L C 2.561 179.507 176.870 0.128 0.000 1.072 60 L CA 1.770 56.720 54.840 0.183 0.000 0.749 60 L CB -0.632 41.561 42.059 0.224 0.000 0.889 60 L HN 0.752 nan 8.230 nan 0.000 0.432 61 E N 0.372 120.637 120.200 0.109 0.000 2.086 61 E HA -0.299 4.051 4.350 -0.000 0.000 0.200 61 E C 1.945 178.586 176.600 0.068 0.000 1.012 61 E CA 2.051 58.498 56.400 0.078 0.000 0.812 61 E CB 0.004 29.747 29.700 0.071 0.000 0.743 61 E HN 0.521 nan 8.360 nan 0.000 0.453 62 E N -0.059 120.202 120.200 0.101 0.000 2.051 62 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 62 E C 2.309 178.906 176.600 -0.004 0.000 0.991 62 E CA 1.299 57.762 56.400 0.105 0.000 0.799 62 E CB -0.070 29.797 29.700 0.279 0.000 0.748 62 E HN 0.116 nan 8.360 nan 0.000 0.449 63 S N 0.336 116.045 115.700 0.015 0.000 2.383 63 S HA -0.135 4.334 4.470 -0.000 0.000 0.229 63 S C 2.021 176.562 174.600 -0.098 0.000 1.030 63 S CA 1.069 59.216 58.200 -0.089 0.000 1.002 63 S CB -0.469 62.721 63.200 -0.017 0.000 0.829 63 S HN 0.496 nan 8.310 nan 0.000 0.467 64 G N 1.325 110.105 108.800 -0.033 0.000 2.402 64 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.216 64 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.216 64 G C 1.220 176.101 174.900 -0.032 0.000 1.162 64 G CA 0.524 45.608 45.100 -0.027 0.000 0.777 64 G HN 0.533 nan 8.290 nan 0.000 0.539 65 E N 0.152 120.336 120.200 -0.028 0.000 2.118 65 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 65 E C 2.490 179.060 176.600 -0.050 0.000 0.992 65 E CA 0.488 56.872 56.400 -0.027 0.000 0.804 65 E CB -0.194 29.498 29.700 -0.013 0.000 0.741 65 E HN 0.391 nan 8.360 nan 0.000 0.458 66 L N 0.446 121.604 121.223 -0.107 0.000 2.141 66 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 66 L C 2.405 179.250 176.870 -0.042 0.000 1.094 66 L CA 0.483 55.244 54.840 -0.131 0.000 0.763 66 L CB -0.181 41.703 42.059 -0.292 0.000 0.908 66 L HN 0.039 nan 8.230 nan 0.000 0.437 67 V N -0.034 119.856 119.914 -0.040 0.000 2.453 67 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 67 V C 2.215 178.371 176.094 0.104 0.000 1.048 67 V CA 1.481 63.803 62.300 0.036 0.000 1.049 67 V CB -0.521 31.293 31.823 -0.014 0.000 0.672 67 V HN 0.486 nan 8.190 nan 0.000 0.457 68 N N 0.311 119.032 118.700 0.036 0.000 2.084 68 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 68 N C 1.825 177.342 175.510 0.012 0.000 1.030 68 N CA 1.458 54.520 53.050 0.019 0.000 0.849 68 N CB -0.431 38.054 38.487 -0.003 0.000 1.012 68 N HN 0.364 nan 8.380 nan 0.000 0.423 69 L N -0.143 121.088 121.223 0.013 0.000 2.083 69 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 69 L C 2.261 179.147 176.870 0.027 0.000 1.083 69 L CA 0.897 55.739 54.840 0.002 0.000 0.752 69 L CB -0.423 41.637 42.059 0.001 0.000 0.899 69 L HN 0.072 nan 8.230 nan 0.000 0.433 70 F N 1.084 120.995 119.950 -0.065 0.000 2.134 70 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 70 F C 2.227 177.997 175.800 -0.050 0.000 1.097 70 F CA 1.559 59.525 58.000 -0.058 0.000 1.264 70 F CB -0.268 38.693 39.000 -0.066 0.000 1.001 70 F HN 0.116 nan 8.300 nan 0.000 0.479 71 N N 0.232 118.834 118.700 -0.164 0.000 2.461 71 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 71 N C -0.282 175.113 175.510 -0.191 0.000 1.134 71 N CA 0.431 53.334 53.050 -0.244 0.000 0.878 71 N CB -0.472 37.975 38.487 -0.067 0.000 0.972 71 N HN 0.310 nan 8.380 nan 0.000 0.456 72 D N 0.996 121.305 120.400 -0.152 0.000 2.347 72 D HA 0.160 4.800 4.640 -0.000 0.000 0.235 72 D C -1.764 174.454 176.300 -0.135 0.000 1.149 72 D CA -1.949 51.978 54.000 -0.122 0.000 0.850 72 D CB 1.845 42.587 40.800 -0.097 0.000 1.061 72 D HN -0.010 nan 8.370 nan 0.000 0.487 73 P HA -0.002 nan 4.420 nan 0.000 0.229 73 P C 0.262 177.517 177.300 -0.075 0.000 1.160 73 P CA 0.793 63.829 63.100 -0.107 0.000 0.777 73 P CB 0.349 31.994 31.700 -0.092 0.000 0.814 74 Q N -0.156 119.596 119.800 -0.080 0.000 2.241 74 Q HA 0.128 4.468 4.340 -0.000 0.000 0.296 74 Q C 0.228 176.150 176.000 -0.129 0.000 0.889 74 Q CA -0.390 55.370 55.803 -0.072 0.000 1.089 74 Q CB 0.322 29.016 28.738 -0.073 0.000 1.195 74 Q HN 0.352 nan 8.270 nan 0.000 0.451 75 R N -0.482 119.961 120.500 -0.094 0.000 2.582 75 R HA 0.214 4.553 4.340 -0.000 0.000 0.271 75 R C -0.885 175.420 176.300 0.009 0.000 1.078 75 R CA -0.181 55.859 56.100 -0.100 0.000 1.127 75 R CB 0.607 30.878 30.300 -0.049 0.000 1.038 75 R HN 0.197 nan 8.270 nan 0.000 0.500 76 H N 0.897 119.962 119.070 -0.008 0.000 2.581 76 H HA 0.076 4.632 4.556 -0.000 0.000 0.308 76 H C 0.817 176.147 175.328 0.003 0.000 1.040 76 H CA -0.344 55.702 56.048 -0.003 0.000 1.231 76 H CB 1.832 31.594 29.762 -0.000 0.000 1.396 76 H HN 0.937 nan 8.280 nan 0.000 0.467 77 S N 2.404 118.177 115.700 0.122 0.000 2.440 77 S HA -0.253 4.217 4.470 -0.000 0.000 0.240 77 S C 2.209 176.849 174.600 0.066 0.000 1.014 77 S CA 0.901 59.144 58.200 0.072 0.000 0.980 77 S CB -0.074 63.154 63.200 0.047 0.000 0.775 77 S HN 0.683 nan 8.310 nan 0.000 0.499 78 A N 2.453 125.315 122.820 0.070 0.000 1.902 78 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 78 A C 2.007 179.632 177.584 0.068 0.000 1.181 78 A CA 1.558 53.626 52.037 0.051 0.000 0.623 78 A CB -0.804 18.210 19.000 0.023 0.000 0.818 78 A HN 0.508 nan 8.150 nan 0.000 0.443 79 D N -0.091 120.366 120.400 0.096 0.000 2.104 79 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 79 D C 2.076 178.413 176.300 0.062 0.000 0.994 79 D CA 1.596 55.643 54.000 0.078 0.000 0.830 79 D CB -0.482 40.364 40.800 0.077 0.000 0.959 79 D HN 0.228 nan 8.370 nan 0.000 0.452 80 V N 1.062 121.010 119.914 0.056 0.000 2.407 80 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 80 V C 2.470 178.603 176.094 0.066 0.000 1.055 80 V CA 1.518 63.846 62.300 0.046 0.000 1.049 80 V CB -0.413 31.431 31.823 0.035 0.000 0.662 80 V HN 0.168 nan 8.190 nan 0.000 0.455 81 K N 0.305 120.743 120.400 0.063 0.000 2.025 81 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 81 K C 2.430 179.072 176.600 0.069 0.000 1.049 81 K CA 1.562 57.887 56.287 0.064 0.000 0.933 81 K CB -0.192 32.337 32.500 0.048 0.000 0.714 81 K HN 0.299 nan 8.250 nan 0.000 0.438 82 R N 0.736 121.274 120.500 0.064 0.000 2.091 82 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 82 R C 2.196 178.545 176.300 0.082 0.000 1.136 82 R CA 1.706 57.843 56.100 0.061 0.000 0.959 82 R CB -0.073 30.259 30.300 0.054 0.000 0.856 82 R HN 0.181 nan 8.270 nan 0.000 0.437 83 R N -0.772 119.791 120.500 0.105 0.000 2.120 83 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 83 R C 2.218 178.657 176.300 0.232 0.000 1.123 83 R CA 1.919 58.117 56.100 0.164 0.000 0.975 83 R CB -0.222 30.180 30.300 0.169 0.000 0.866 83 R HN 0.275 nan 8.270 nan 0.000 0.446 84 T N 1.242 115.921 114.554 0.209 0.000 2.812 84 T HA -0.015 4.335 4.350 -0.000 0.000 0.264 84 T C 1.800 176.560 174.700 0.101 0.000 1.042 84 T CA 0.841 63.075 62.100 0.223 0.000 1.140 84 T CB -0.025 68.950 68.868 0.178 0.000 0.870 84 T HN 0.123 nan 8.240 nan 0.000 0.445 85 L N 0.596 121.863 121.223 0.074 0.000 2.156 85 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 85 L C 2.646 179.529 176.870 0.022 0.000 1.095 85 L CA 1.222 56.085 54.840 0.039 0.000 0.770 85 L CB -0.516 41.564 42.059 0.035 0.000 0.914 85 L HN 0.333 nan 8.230 nan 0.000 0.439 86 E N 0.194 120.415 120.200 0.034 0.000 2.072 86 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 86 E C 2.037 178.622 176.600 -0.025 0.000 0.985 86 E CA 0.972 57.382 56.400 0.017 0.000 0.801 86 E CB 0.056 29.780 29.700 0.039 0.000 0.750 86 E HN 0.120 nan 8.360 nan 0.000 0.452 87 K N 0.902 121.265 120.400 -0.060 0.000 2.147 87 K HA -0.108 4.211 4.320 -0.000 0.000 0.205 87 K C 1.786 178.295 176.600 -0.151 0.000 1.049 87 K CA 0.816 56.976 56.287 -0.212 0.000 0.936 87 K CB -0.302 31.876 32.500 -0.536 0.000 0.722 87 K HN -0.035 nan 8.250 nan 0.000 0.446 88 V N 0.665 120.532 119.914 -0.077 0.000 2.358 88 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 88 V C 2.307 178.381 176.094 -0.033 0.000 1.047 88 V CA 1.776 64.046 62.300 -0.048 0.000 1.035 88 V CB -0.823 30.990 31.823 -0.017 0.000 0.658 88 V HN 0.455 nan 8.190 nan 0.000 0.452 89 A N -0.291 122.515 122.820 -0.024 0.000 1.883 89 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 89 A C 2.168 179.744 177.584 -0.014 0.000 1.186 89 A CA 2.128 54.157 52.037 -0.013 0.000 0.624 89 A CB -0.538 18.458 19.000 -0.007 0.000 0.822 89 A HN 0.616 nan 8.150 nan 0.000 0.444 90 E N -0.405 119.777 120.200 -0.029 0.000 2.058 90 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 90 E C 1.901 178.507 176.600 0.011 0.000 0.997 90 E CA 1.377 57.763 56.400 -0.022 0.000 0.801 90 E CB -0.317 29.352 29.700 -0.053 0.000 0.746 90 E HN 0.713 nan 8.360 nan 0.000 0.450 91 I N 1.254 121.818 120.570 -0.009 0.000 2.286 91 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 91 I C 2.318 178.449 176.117 0.023 0.000 1.115 91 I CA 0.851 62.160 61.300 0.015 0.000 1.392 91 I CB -0.266 37.712 38.000 -0.038 0.000 1.065 91 I HN 0.080 nan 8.210 nan 0.000 0.418 92 E N 0.990 121.195 120.200 0.007 0.000 2.051 92 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 92 E C 2.305 178.921 176.600 0.026 0.000 0.991 92 E CA 1.215 57.620 56.400 0.007 0.000 0.799 92 E CB -0.219 29.482 29.700 0.001 0.000 0.748 92 E HN 0.486 nan 8.360 nan 0.000 0.449 93 R N -0.159 120.362 120.500 0.034 0.000 2.081 93 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 93 R C 2.491 178.843 176.300 0.087 0.000 1.131 93 R CA 1.277 57.400 56.100 0.039 0.000 0.960 93 R CB -0.414 29.897 30.300 0.018 0.000 0.856 93 R HN 0.219 nan 8.270 nan 0.000 0.436 94 H N 1.073 120.128 119.070 -0.025 0.000 2.352 94 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 94 H C 1.863 177.180 175.328 -0.019 0.000 1.097 94 H CA 1.629 57.664 56.048 -0.023 0.000 1.311 94 H CB -0.173 29.571 29.762 -0.031 0.000 1.377 94 H HN 0.132 nan 8.280 nan 0.000 0.504 95 I N 0.431 121.036 120.570 0.057 0.000 2.226 95 I HA -0.240 3.929 4.170 -0.000 0.000 0.245 95 I C 2.324 178.450 176.117 0.015 0.000 1.100 95 I CA 1.478 62.766 61.300 -0.021 0.000 1.374 95 I CB -0.240 37.739 38.000 -0.035 0.000 1.057 95 I HN 0.326 nan 8.210 nan 0.000 0.413 96 E N 0.672 120.890 120.200 0.030 0.000 2.085 96 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 96 E C 2.048 178.668 176.600 0.033 0.000 0.994 96 E CA 1.256 57.671 56.400 0.024 0.000 0.801 96 E CB -0.123 29.589 29.700 0.020 0.000 0.743 96 E HN 0.533 nan 8.360 nan 0.000 0.453 97 E N 0.827 121.063 120.200 0.059 0.000 2.031 97 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 97 E C 2.270 178.904 176.600 0.058 0.000 0.994 97 E CA 0.873 57.309 56.400 0.060 0.000 0.800 97 E CB -0.156 29.594 29.700 0.083 0.000 0.752 97 E HN 0.252 nan 8.360 nan 0.000 0.447 98 L N 0.842 122.110 121.223 0.075 0.000 2.131 98 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 98 L C 2.559 179.438 176.870 0.015 0.000 1.092 98 L CA 1.171 56.035 54.840 0.040 0.000 0.759 98 L CB -0.366 41.695 42.059 0.004 0.000 0.903 98 L HN 0.186 nan 8.230 nan 0.000 0.435 99 Q N -0.966 118.840 119.800 0.010 0.000 2.119 99 Q HA -0.189 4.151 4.340 -0.000 0.000 0.201 99 Q C 2.498 178.502 176.000 0.006 0.000 0.972 99 Q CA 1.700 57.505 55.803 0.003 0.000 0.847 99 Q CB -0.082 28.657 28.738 0.001 0.000 0.903 99 Q HN 0.364 nan 8.270 nan 0.000 0.433 100 S N 0.001 115.708 115.700 0.011 0.000 2.382 100 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 100 S C 1.886 176.492 174.600 0.009 0.000 1.027 100 S CA 1.044 59.250 58.200 0.010 0.000 0.991 100 S CB -0.007 63.200 63.200 0.012 0.000 0.823 100 S HN 0.283 nan 8.310 nan 0.000 0.469 101 M N 0.506 120.114 119.600 0.013 0.000 2.156 101 M HA 0.037 4.516 4.480 -0.000 0.000 0.264 101 M C 2.546 178.850 176.300 0.007 0.000 1.067 101 M CA 1.058 56.364 55.300 0.011 0.000 1.131 101 M CB -0.341 32.269 32.600 0.016 0.000 1.368 101 M HN 0.191 nan 8.290 nan 0.000 0.416 102 R N 0.971 121.474 120.500 0.005 0.000 2.096 102 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 102 R C 1.209 177.509 176.300 0.001 0.000 1.127 102 R CA 1.801 57.901 56.100 0.001 0.000 0.968 102 R CB -0.555 29.744 30.300 -0.002 0.000 0.861 102 R HN 0.350 nan 8.270 nan 0.000 0.440 103 D N 0.229 120.630 120.400 0.001 0.000 2.117 103 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 103 D C 1.847 178.147 176.300 0.001 0.000 0.982 103 D CA 0.967 54.968 54.000 0.001 0.000 0.828 103 D CB -0.255 40.546 40.800 0.001 0.000 0.967 103 D HN 0.359 nan 8.370 nan 0.000 0.464 104 Q N 0.136 119.937 119.800 0.002 0.000 2.084 104 Q HA -0.105 4.234 4.340 -0.000 0.000 0.202 104 Q C 2.308 178.309 176.000 0.001 0.000 0.978 104 Q CA 0.866 56.670 55.803 0.002 0.000 0.844 104 Q CB -0.071 28.668 28.738 0.003 0.000 0.898 104 Q HN 0.275 nan 8.270 nan 0.000 0.426 105 L N 0.209 121.433 121.223 0.001 0.000 2.093 105 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 105 L C 2.360 179.230 176.870 -0.000 0.000 1.085 105 L CA 0.667 55.507 54.840 0.001 0.000 0.755 105 L CB -0.266 41.793 42.059 0.001 0.000 0.904 105 L HN 0.336 nan 8.230 nan 0.000 0.435 106 L N -0.667 120.555 121.223 -0.000 0.000 2.141 106 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 106 L C 2.812 179.681 176.870 -0.001 0.000 1.094 106 L CA 0.898 55.737 54.840 -0.001 0.000 0.763 106 L CB -0.512 41.547 42.059 -0.001 0.000 0.908 106 L HN 0.241 nan 8.230 nan 0.000 0.437 107 A N 0.286 123.106 122.820 -0.000 0.000 1.855 107 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 107 A C 2.191 179.775 177.584 -0.000 0.000 1.191 107 A CA 1.252 53.289 52.037 -0.000 0.000 0.613 107 A CB -0.703 18.297 19.000 0.000 0.000 0.829 107 A HN 0.320 nan 8.150 nan 0.000 0.442 108 L N -0.671 120.552 121.223 -0.000 0.000 2.042 108 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 108 L C 3.106 179.975 176.870 -0.000 0.000 1.076 108 L CA 1.277 56.117 54.840 -0.000 0.000 0.749 108 L CB -0.624 41.435 42.059 -0.000 0.000 0.893 108 L HN 0.467 nan 8.230 nan 0.000 0.432 109 A N 0.024 122.843 122.820 -0.001 0.000 1.933 109 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 109 A C 2.050 179.634 177.584 -0.001 0.000 1.175 109 A CA 1.763 53.799 52.037 -0.001 0.000 0.628 109 A CB -0.514 18.485 19.000 -0.001 0.000 0.814 109 A HN 0.443 nan 8.150 nan 0.000 0.444 110 N N 0.788 119.488 118.700 -0.001 0.000 2.039 110 N HA -0.124 4.616 4.740 -0.000 0.000 0.193 110 N C 1.730 177.240 175.510 -0.001 0.000 1.044 110 N CA 1.717 54.766 53.050 -0.001 0.000 0.847 110 N CB -0.753 37.734 38.487 -0.001 0.000 1.030 110 N HN 0.427 nan 8.380 nan 0.000 0.422 111 A N -0.011 122.808 122.820 -0.001 0.000 2.259 111 A HA -0.023 4.297 4.320 -0.000 0.000 0.212 111 A C 1.017 178.601 177.584 -0.001 0.000 1.178 111 A CA 0.241 52.278 52.037 -0.001 0.000 0.734 111 A CB -0.766 18.233 19.000 -0.001 0.000 0.774 111 A HN 0.438 nan 8.150 nan 0.000 0.481 112 C N 0.497 119.797 119.300 -0.001 0.000 2.376 112 C HA 0.746 5.206 4.460 -0.000 0.000 0.335 112 C C -1.342 173.648 174.990 -0.001 0.000 1.229 112 C CA -1.706 57.311 59.018 -0.001 0.000 1.867 112 C CB 1.087 28.827 27.740 -0.001 0.000 2.319 112 C HN 0.538 nan 8.230 nan 0.000 0.515 113 P HA 0.706 nan 4.420 nan 0.000 0.341 113 P C -0.338 176.962 177.300 -0.001 0.000 1.349 113 P CA 0.113 63.212 63.100 -0.001 0.000 0.830 113 P CB 0.744 32.444 31.700 -0.001 0.000 1.986 121 P HA -0.082 nan 4.420 nan 0.000 0.216 121 P C 1.681 178.981 177.300 -0.000 0.000 1.150 121 P CA 1.508 64.608 63.100 -0.001 0.000 0.837 121 P CB 0.188 31.888 31.700 -0.001 0.000 0.786 122 I N -1.000 119.570 120.570 -0.000 0.000 2.052 122 I HA -0.287 3.883 4.170 -0.000 0.000 0.235 122 I C 2.363 178.480 176.117 -0.000 0.000 1.046 122 I CA 1.744 63.044 61.300 -0.000 0.000 1.308 122 I CB -0.824 37.176 38.000 -0.001 0.000 1.031 122 I HN -0.128 nan 8.210 nan 0.000 0.395 123 I N 0.301 120.871 120.570 -0.001 0.000 2.163 123 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 123 I C 2.668 178.785 176.117 -0.000 0.000 1.085 123 I CA 1.573 62.873 61.300 -0.001 0.000 1.347 123 I CB -0.418 37.581 38.000 -0.001 0.000 1.044 123 I HN 0.344 nan 8.210 nan 0.000 0.408 124 E N 0.968 121.168 120.200 -0.000 0.000 2.118 124 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 124 E C 1.725 178.325 176.600 -0.000 0.000 0.992 124 E CA 1.283 57.682 56.400 -0.000 0.000 0.804 124 E CB 0.090 29.790 29.700 -0.000 0.000 0.741 124 E HN 0.476 nan 8.360 nan 0.000 0.458 125 N N -0.107 118.593 118.700 -0.000 0.000 2.424 125 N HA -0.027 4.713 4.740 -0.000 0.000 0.178 125 N C 1.554 177.064 175.510 -0.000 0.000 1.060 125 N CA 0.391 53.441 53.050 -0.000 0.000 0.901 125 N CB 0.242 38.729 38.487 -0.000 0.000 0.979 125 N HN 0.245 nan 8.380 nan 0.000 0.451 126 L N 0.521 121.744 121.223 -0.000 0.000 2.492 126 L HA 0.052 4.392 4.340 -0.000 0.000 0.223 126 L C 1.004 177.874 176.870 -0.000 0.000 1.132 126 L CA 0.168 55.008 54.840 -0.000 0.000 0.850 126 L CB -0.036 42.023 42.059 -0.000 0.000 0.966 126 L HN 0.075 nan 8.230 nan 0.000 0.454 127 S N 0.000 115.700 115.700 -0.000 0.000 2.498 127 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 127 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 127 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517