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 1q05_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 0.000 176.421 176.300 0.202 0.000 1.140 1 M CA 0.000 55.376 55.300 0.127 0.000 0.988 1 M CB 0.000 32.673 32.600 0.121 0.000 1.302 2 N N 1.652 120.438 118.700 0.143 0.000 2.448 2 N HA 0.535 5.275 4.740 -0.000 0.000 0.274 2 N C 0.490 176.092 175.510 0.153 0.000 1.239 2 N CA -0.926 52.232 53.050 0.181 0.000 0.982 2 N CB 1.052 39.591 38.487 0.086 0.000 1.199 2 N HN 0.814 nan 8.380 nan 0.000 0.576 3 I N -0.649 120.037 120.570 0.193 0.000 2.493 3 I HA -0.235 3.934 4.170 -0.000 0.000 0.254 3 I C 1.266 177.347 176.117 -0.060 0.000 1.160 3 I CA 1.029 62.339 61.300 0.017 0.000 1.445 3 I CB -0.088 37.993 38.000 0.135 0.000 1.086 3 I HN 0.589 nan 8.210 nan 0.000 0.433 4 S N 0.735 116.426 115.700 -0.016 0.000 2.348 4 S HA -0.203 4.267 4.470 -0.000 0.000 0.221 4 S C 1.587 176.162 174.600 -0.041 0.000 1.033 4 S CA 1.619 59.802 58.200 -0.028 0.000 1.010 4 S CB -0.404 62.785 63.200 -0.018 0.000 0.891 4 S HN 0.525 nan 8.310 nan 0.000 0.442 5 D N 1.189 121.569 120.400 -0.033 0.000 2.123 5 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 5 D C 2.073 178.334 176.300 -0.065 0.000 0.992 5 D CA 0.954 54.934 54.000 -0.033 0.000 0.833 5 D CB -0.482 40.312 40.800 -0.009 0.000 0.954 5 D HN 0.211 nan 8.370 nan 0.000 0.455 6 V N 1.630 121.467 119.914 -0.128 0.000 2.407 6 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 6 V C 2.576 178.589 176.094 -0.135 0.000 1.055 6 V CA 1.725 63.909 62.300 -0.195 0.000 1.049 6 V CB -0.742 30.794 31.823 -0.477 0.000 0.662 6 V HN 0.178 nan 8.190 nan 0.000 0.455 7 A N 0.255 123.008 122.820 -0.111 0.000 1.873 7 A HA -0.221 4.098 4.320 -0.000 0.000 0.215 7 A C 2.279 179.837 177.584 -0.042 0.000 1.186 7 A CA 1.930 53.929 52.037 -0.064 0.000 0.616 7 A CB -0.426 18.545 19.000 -0.048 0.000 0.823 7 A HN 0.562 nan 8.150 nan 0.000 0.442 8 K N -0.275 120.102 120.400 -0.039 0.000 2.063 8 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 8 K C 1.770 178.356 176.600 -0.025 0.000 1.048 8 K CA 1.676 57.947 56.287 -0.027 0.000 0.928 8 K CB -0.432 32.054 32.500 -0.022 0.000 0.713 8 K HN 0.547 nan 8.250 nan 0.000 0.442 9 I N 1.148 121.700 120.570 -0.031 0.000 2.353 9 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 9 I C 2.508 178.609 176.117 -0.026 0.000 1.119 9 I CA 1.465 62.749 61.300 -0.026 0.000 1.417 9 I CB -0.499 37.485 38.000 -0.028 0.000 1.078 9 I HN 0.323 nan 8.210 nan 0.000 0.421 10 T N -2.743 111.792 114.554 -0.033 0.000 3.057 10 T HA 0.278 4.628 4.350 -0.000 0.000 0.254 10 T C 1.671 176.365 174.700 -0.010 0.000 1.094 10 T CA 0.565 62.650 62.100 -0.024 0.000 1.088 10 T CB 0.611 69.463 68.868 -0.027 0.000 0.934 10 T HN 0.490 nan 8.240 nan 0.000 0.497 11 G N 1.351 110.144 108.800 -0.011 0.000 2.205 11 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.261 11 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.261 11 G C -0.002 174.901 174.900 0.005 0.000 0.980 11 G CA 0.262 45.360 45.100 -0.004 0.000 0.632 11 G HN 0.634 nan 8.290 nan 0.000 0.533 12 L N 1.818 123.050 121.223 0.014 0.000 2.436 12 L HA 0.531 4.871 4.340 -0.000 0.000 0.265 12 L C 1.581 178.455 176.870 0.007 0.000 1.168 12 L CA 0.037 54.898 54.840 0.035 0.000 0.815 12 L CB 0.861 42.973 42.059 0.087 0.000 1.109 12 L HN 0.393 nan 8.230 nan 0.000 0.462 13 T N -1.909 112.644 114.554 -0.002 0.000 2.874 13 T HA 0.142 4.491 4.350 -0.000 0.000 0.281 13 T C 1.117 175.808 174.700 -0.016 0.000 0.994 13 T CA -0.670 61.419 62.100 -0.018 0.000 1.015 13 T CB 1.410 70.260 68.868 -0.031 0.000 1.028 13 T HN 0.536 nan 8.240 nan 0.000 0.523 14 S N 0.615 116.306 115.700 -0.016 0.000 2.383 14 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 14 S C 2.123 176.726 174.600 0.005 0.000 1.030 14 S CA 0.845 59.043 58.200 -0.003 0.000 1.002 14 S CB -0.317 62.884 63.200 0.002 0.000 0.829 14 S HN 0.607 nan 8.310 nan 0.000 0.467 15 K N 1.549 121.940 120.400 -0.014 0.000 2.057 15 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 15 K C 2.327 178.902 176.600 -0.041 0.000 1.049 15 K CA 1.320 57.594 56.287 -0.021 0.000 0.931 15 K CB -0.826 31.643 32.500 -0.052 0.000 0.714 15 K HN 0.355 nan 8.250 nan 0.000 0.440 16 A N 1.357 124.119 122.820 -0.097 0.000 1.877 16 A HA -0.141 4.178 4.320 -0.000 0.000 0.216 16 A C 2.319 179.792 177.584 -0.185 0.000 1.186 16 A CA 1.411 53.311 52.037 -0.228 0.000 0.620 16 A CB -0.620 18.287 19.000 -0.156 0.000 0.822 16 A HN 0.233 nan 8.150 nan 0.000 0.443 17 I N -1.131 119.455 120.570 0.027 0.000 2.163 17 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 17 I C 2.784 178.991 176.117 0.149 0.000 1.085 17 I CA 1.316 62.706 61.300 0.150 0.000 1.347 17 I CB -0.377 37.666 38.000 0.071 0.000 1.044 17 I HN 0.206 nan 8.210 nan 0.000 0.408 18 R N 0.328 120.889 120.500 0.102 0.000 2.096 18 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 18 R C 2.233 178.586 176.300 0.088 0.000 1.127 18 R CA 1.515 57.677 56.100 0.103 0.000 0.968 18 R CB -1.022 29.328 30.300 0.084 0.000 0.861 18 R HN 0.325 nan 8.270 nan 0.000 0.440 19 F N 0.557 120.437 119.950 -0.118 0.000 2.095 19 F HA -0.262 4.264 4.527 -0.000 0.000 0.298 19 F C 1.781 177.524 175.800 -0.095 0.000 1.104 19 F CA 1.444 59.343 58.000 -0.168 0.000 1.232 19 F CB -0.473 38.329 39.000 -0.331 0.000 0.987 19 F HN -0.044 nan 8.300 nan 0.000 0.475 20 Y N 0.773 121.116 120.300 0.072 0.000 2.224 20 Y HA -0.183 4.367 4.550 -0.000 0.000 0.289 20 Y C 2.591 178.453 175.900 -0.063 0.000 1.146 20 Y CA 1.446 59.527 58.100 -0.032 0.000 1.182 20 Y CB -1.275 37.236 38.460 0.084 0.000 0.983 20 Y HN 0.333 nan 8.280 nan 0.000 0.524 21 E N 0.544 120.825 120.200 0.136 0.000 2.047 21 E HA -0.267 4.082 4.350 -0.000 0.000 0.191 21 E C 2.053 178.652 176.600 -0.001 0.000 0.987 21 E CA 1.371 57.821 56.400 0.084 0.000 0.799 21 E CB -0.054 29.706 29.700 0.100 0.000 0.752 21 E HN 0.384 nan 8.360 nan 0.000 0.449 22 E N 0.773 120.939 120.200 -0.056 0.000 2.110 22 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 22 E C 1.615 178.125 176.600 -0.150 0.000 0.988 22 E CA 1.358 57.700 56.400 -0.097 0.000 0.804 22 E CB 0.090 29.723 29.700 -0.112 0.000 0.745 22 E HN 0.074 nan 8.360 nan 0.000 0.458 23 K N -0.738 119.512 120.400 -0.249 0.000 2.486 23 K HA 0.096 4.415 4.320 -0.000 0.000 0.194 23 K C 1.037 177.583 176.600 -0.089 0.000 1.033 23 K CA 0.752 56.904 56.287 -0.224 0.000 1.004 23 K CB 0.071 32.358 32.500 -0.355 0.000 0.798 23 K HN 0.319 nan 8.250 nan 0.000 0.495 24 G N 1.841 110.614 108.800 -0.045 0.000 2.198 24 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 24 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 24 G C 0.665 175.570 174.900 0.008 0.000 1.025 24 G CA 0.309 45.405 45.100 -0.007 0.000 0.769 24 G HN 0.325 nan 8.290 nan 0.000 0.507 25 L N -0.819 120.418 121.223 0.023 0.000 2.418 25 L HA 0.250 4.590 4.340 -0.000 0.000 0.218 25 L C 1.508 178.389 176.870 0.018 0.000 1.125 25 L CA 1.078 55.928 54.840 0.017 0.000 0.835 25 L CB -0.141 41.933 42.059 0.026 0.000 0.953 25 L HN 0.474 nan 8.230 nan 0.000 0.454 26 V N -5.507 114.445 119.914 0.063 0.000 3.074 26 V HA 0.464 4.583 4.120 -0.000 0.000 0.314 26 V C 0.161 176.324 176.094 0.116 0.000 1.117 26 V CA -0.816 61.538 62.300 0.090 0.000 1.014 26 V CB 1.421 33.333 31.823 0.147 0.000 1.057 26 V HN -0.125 nan 8.190 nan 0.000 0.438 27 T N 4.621 119.256 114.554 0.135 0.000 2.902 27 T HA 0.256 4.606 4.350 -0.000 0.000 0.301 27 T C -2.229 172.613 174.700 0.236 0.000 1.012 27 T CA 0.125 62.306 62.100 0.135 0.000 1.151 27 T CB 0.260 69.158 68.868 0.050 0.000 0.946 27 T HN 0.845 nan 8.240 nan 0.000 0.542 28 P HA 0.138 nan 4.420 nan 0.000 0.267 28 P C -2.490 174.854 177.300 0.073 0.000 1.200 28 P CA -1.299 61.858 63.100 0.095 0.000 0.772 28 P CB -0.258 31.465 31.700 0.038 0.000 0.855 29 P HA 0.199 nan 4.420 nan 0.000 0.274 29 P C -0.026 177.073 177.300 -0.335 0.000 1.246 29 P CA -0.045 62.689 63.100 -0.611 0.000 0.795 29 P CB 0.724 31.876 31.700 -0.914 0.000 1.006 30 M N 0.779 120.170 119.600 -0.348 0.000 2.267 30 M HA 0.361 4.841 4.480 -0.000 0.000 0.303 30 M C 0.915 177.108 176.300 -0.178 0.000 1.164 30 M CA -0.291 54.911 55.300 -0.163 0.000 1.060 30 M CB 0.778 33.329 32.600 -0.081 0.000 1.455 30 M HN 0.176 nan 8.290 nan 0.000 0.483 31 R N 0.180 120.617 120.500 -0.106 0.000 2.494 31 R HA 0.417 4.757 4.340 -0.000 0.000 0.305 31 R C -0.503 175.760 176.300 -0.060 0.000 0.959 31 R CA -0.488 55.558 56.100 -0.091 0.000 0.864 31 R CB 1.973 32.218 30.300 -0.092 0.000 1.159 31 R HN 0.889 nan 8.270 nan 0.000 0.446 32 S N 0.416 116.093 115.700 -0.037 0.000 2.634 32 S HA 0.011 4.481 4.470 -0.000 0.000 0.261 32 S C 1.108 175.690 174.600 -0.031 0.000 1.271 32 S CA -0.649 57.545 58.200 -0.010 0.000 0.985 32 S CB 1.261 64.487 63.200 0.042 0.000 0.968 32 S HN 0.806 nan 8.310 nan 0.000 0.568 33 E N 0.627 120.819 120.200 -0.013 0.000 2.267 33 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 33 E C 0.791 177.366 176.600 -0.042 0.000 0.998 33 E CA 1.138 57.525 56.400 -0.023 0.000 0.830 33 E CB -0.267 29.430 29.700 -0.005 0.000 0.751 33 E HN 0.633 nan 8.360 nan 0.000 0.491 34 N N -0.595 118.084 118.700 -0.034 0.000 2.412 34 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 34 N C 1.094 176.397 175.510 -0.346 0.000 1.101 34 N CA 0.922 53.928 53.050 -0.074 0.000 0.881 34 N CB 1.063 39.624 38.487 0.123 0.000 0.969 34 N HN 0.341 nan 8.380 nan 0.000 0.459 35 G N 0.221 108.844 108.800 -0.295 0.000 2.175 35 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 35 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 35 G C -0.340 174.286 174.900 -0.457 0.000 0.982 35 G CA -0.161 44.703 45.100 -0.394 0.000 0.641 35 G HN 0.382 nan 8.290 nan 0.000 0.527 36 Y N 0.744 121.030 120.300 -0.024 0.000 2.334 36 Y HA 0.608 5.158 4.550 -0.000 0.000 0.328 36 Y C 1.358 177.226 175.900 -0.052 0.000 1.130 36 Y CA -1.122 56.964 58.100 -0.023 0.000 1.163 36 Y CB 0.788 39.246 38.460 -0.003 0.000 1.207 36 Y HN 0.047 nan 8.280 nan 0.000 0.471 37 R N 1.835 122.392 120.500 0.095 0.000 2.504 37 R HA 0.083 4.422 4.340 -0.000 0.000 0.291 37 R C -0.229 176.003 176.300 -0.114 0.000 0.974 37 R CA 0.350 56.391 56.100 -0.099 0.000 1.077 37 R CB -0.128 30.113 30.300 -0.099 0.000 0.926 37 R HN 0.717 nan 8.270 nan 0.000 0.407 38 T N 0.096 114.476 114.554 -0.290 0.000 2.893 38 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 38 T C -0.872 173.588 174.700 -0.399 0.000 1.028 38 T CA -0.872 61.145 62.100 -0.139 0.000 0.995 38 T CB 1.144 69.996 68.868 -0.026 0.000 1.051 38 T HN 0.369 nan 8.240 nan 0.000 0.470 39 Y N 0.171 120.433 120.300 -0.063 0.000 2.633 39 Y HA 0.771 5.320 4.550 -0.000 0.000 0.339 39 Y C 0.951 176.951 175.900 0.167 0.000 1.045 39 Y CA -0.955 57.105 58.100 -0.068 0.000 1.098 39 Y CB 1.993 40.394 38.460 -0.099 0.000 1.296 39 Y HN 1.062 nan 8.280 nan 0.000 0.494 40 T N -2.966 111.947 114.554 0.599 0.000 2.858 40 T HA 0.258 4.608 4.350 -0.000 0.000 0.285 40 T C 0.627 175.474 174.700 0.244 0.000 1.052 40 T CA -0.692 61.598 62.100 0.316 0.000 1.009 40 T CB 1.619 70.615 68.868 0.214 0.000 1.241 40 T HN 0.487 nan 8.240 nan 0.000 0.542 41 Q N 0.046 119.927 119.800 0.135 0.000 2.181 41 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 41 Q C 2.237 178.287 176.000 0.084 0.000 0.980 41 Q CA 2.159 58.019 55.803 0.096 0.000 0.862 41 Q CB -0.645 28.135 28.738 0.069 0.000 0.905 41 Q HN 0.777 nan 8.270 nan 0.000 0.429 42 Q N -0.735 119.092 119.800 0.044 0.000 2.061 42 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 42 Q C 1.737 177.718 176.000 -0.031 0.000 0.984 42 Q CA 2.120 57.917 55.803 -0.010 0.000 0.846 42 Q CB -0.372 28.282 28.738 -0.139 0.000 0.902 42 Q HN 0.649 nan 8.270 nan 0.000 0.421 43 H N -0.814 118.336 119.070 0.133 0.000 2.389 43 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 43 H C 1.874 177.241 175.328 0.066 0.000 1.081 43 H CA 1.404 57.543 56.048 0.152 0.000 1.345 43 H CB 0.019 29.974 29.762 0.322 0.000 1.393 43 H HN 0.226 nan 8.280 nan 0.000 0.520 44 L N 1.404 122.718 121.223 0.152 0.000 2.017 44 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 44 L C 2.115 178.968 176.870 -0.028 0.000 1.073 44 L CA 1.280 56.145 54.840 0.042 0.000 0.745 44 L CB -0.824 41.257 42.059 0.037 0.000 0.894 44 L HN 0.237 nan 8.230 nan 0.000 0.432 45 N N -0.372 118.302 118.700 -0.044 0.000 2.084 45 N HA -0.179 4.560 4.740 -0.000 0.000 0.190 45 N C 1.786 177.090 175.510 -0.343 0.000 1.030 45 N CA 1.252 54.190 53.050 -0.187 0.000 0.849 45 N CB -0.194 38.214 38.487 -0.132 0.000 1.012 45 N HN 0.462 nan 8.380 nan 0.000 0.423 46 E N 0.764 120.827 120.200 -0.228 0.000 2.058 46 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 46 E C 2.122 178.613 176.600 -0.182 0.000 0.997 46 E CA 0.717 56.988 56.400 -0.215 0.000 0.801 46 E CB -0.133 29.551 29.700 -0.026 0.000 0.746 46 E HN 0.272 nan 8.360 nan 0.000 0.450 47 L N 0.422 121.591 121.223 -0.091 0.000 2.093 47 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 47 L C 2.582 179.382 176.870 -0.117 0.000 1.085 47 L CA 1.055 55.845 54.840 -0.084 0.000 0.755 47 L CB -0.421 41.637 42.059 -0.002 0.000 0.904 47 L HN 0.170 nan 8.230 nan 0.000 0.435 48 T N 0.218 114.698 114.554 -0.123 0.000 2.746 48 T HA -0.182 4.167 4.350 -0.000 0.000 0.267 48 T C 1.805 176.413 174.700 -0.153 0.000 1.039 48 T CA 1.375 63.405 62.100 -0.116 0.000 1.142 48 T CB -0.209 68.592 68.868 -0.112 0.000 0.866 48 T HN 0.144 nan 8.240 nan 0.000 0.444 49 L N 0.985 122.065 121.223 -0.238 0.000 2.046 49 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 49 L C 2.081 178.826 176.870 -0.208 0.000 1.077 49 L CA 1.606 56.293 54.840 -0.255 0.000 0.747 49 L CB -0.784 41.040 42.059 -0.391 0.000 0.896 49 L HN 0.259 nan 8.230 nan 0.000 0.432 50 L N -0.718 120.361 121.223 -0.240 0.000 2.056 50 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 50 L C 2.840 179.603 176.870 -0.178 0.000 1.078 50 L CA 1.511 56.178 54.840 -0.288 0.000 0.749 50 L CB -0.546 41.185 42.059 -0.547 0.000 0.901 50 L HN 0.346 nan 8.230 nan 0.000 0.433 51 R N 0.109 120.542 120.500 -0.111 0.000 2.073 51 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 51 R C 2.256 178.562 176.300 0.010 0.000 1.134 51 R CA 1.681 57.777 56.100 -0.006 0.000 0.952 51 R CB -0.103 30.204 30.300 0.011 0.000 0.850 51 R HN 0.464 nan 8.270 nan 0.000 0.433 52 Q N -0.524 119.268 119.800 -0.014 0.000 2.119 52 Q HA -0.067 4.272 4.340 -0.000 0.000 0.201 52 Q C 2.112 178.152 176.000 0.067 0.000 0.972 52 Q CA 1.275 57.087 55.803 0.016 0.000 0.847 52 Q CB -0.019 28.715 28.738 -0.007 0.000 0.903 52 Q HN 0.419 nan 8.270 nan 0.000 0.433 53 A N 1.359 124.205 122.820 0.045 0.000 1.933 53 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 53 A C 2.047 179.802 177.584 0.285 0.000 1.175 53 A CA 0.998 53.132 52.037 0.162 0.000 0.628 53 A CB -0.203 18.742 19.000 -0.091 0.000 0.814 53 A HN 0.110 nan 8.150 nan 0.000 0.444 54 R N -0.138 120.452 120.500 0.150 0.000 2.075 54 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 54 R C 2.181 178.557 176.300 0.127 0.000 1.126 54 R CA 1.555 57.748 56.100 0.156 0.000 0.963 54 R CB -0.966 29.421 30.300 0.145 0.000 0.858 54 R HN 0.749 nan 8.270 nan 0.000 0.435 55 Q N 0.442 120.303 119.800 0.101 0.000 2.135 55 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 55 Q C 1.911 177.950 176.000 0.065 0.000 0.981 55 Q CA 1.872 57.718 55.803 0.072 0.000 0.856 55 Q CB -0.086 28.685 28.738 0.054 0.000 0.902 55 Q HN 0.329 nan 8.270 nan 0.000 0.425 56 V N -4.242 115.726 119.914 0.091 0.000 3.573 56 V HA 0.321 4.441 4.120 -0.000 0.000 0.270 56 V C 1.128 177.186 176.094 -0.059 0.000 1.221 56 V CA 1.063 63.385 62.300 0.037 0.000 1.163 56 V CB 0.040 31.912 31.823 0.081 0.000 0.847 56 V HN 0.441 nan 8.190 nan 0.000 0.468 57 G N -0.619 108.171 108.800 -0.016 0.000 2.255 57 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.196 57 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.196 57 G C -0.204 174.638 174.900 -0.096 0.000 0.998 57 G CA -0.180 44.873 45.100 -0.080 0.000 0.656 57 G HN 0.465 nan 8.290 nan 0.000 0.490 58 F N 3.081 123.051 119.950 0.032 0.000 2.572 58 F HA 0.362 4.889 4.527 -0.000 0.000 0.370 58 F C 1.414 177.237 175.800 0.039 0.000 1.103 58 F CA 0.107 58.124 58.000 0.029 0.000 1.286 58 F CB 0.405 39.417 39.000 0.019 0.000 1.105 58 F HN 0.444 nan 8.300 nan 0.000 0.583 59 N N 2.433 121.260 118.700 0.212 0.000 2.294 59 N HA 0.062 4.802 4.740 -0.000 0.000 0.275 59 N C 0.731 176.344 175.510 0.171 0.000 1.291 59 N CA -0.274 52.868 53.050 0.154 0.000 0.933 59 N CB 0.173 38.726 38.487 0.110 0.000 1.096 59 N HN 0.623 nan 8.380 nan 0.000 0.525 60 L N -1.417 119.902 121.223 0.160 0.000 2.027 60 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 60 L C 2.588 179.523 176.870 0.109 0.000 1.074 60 L CA 1.503 56.444 54.840 0.170 0.000 0.745 60 L CB -0.526 41.657 42.059 0.206 0.000 0.898 60 L HN 0.726 nan 8.230 nan 0.000 0.433 61 E N 0.247 120.502 120.200 0.092 0.000 2.051 61 E HA -0.256 4.093 4.350 -0.000 0.000 0.192 61 E C 1.965 178.596 176.600 0.052 0.000 0.991 61 E CA 1.475 57.912 56.400 0.061 0.000 0.799 61 E CB 0.094 29.828 29.700 0.057 0.000 0.748 61 E HN 0.492 nan 8.360 nan 0.000 0.449 62 E N 0.017 120.271 120.200 0.090 0.000 2.077 62 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 62 E C 2.269 178.845 176.600 -0.040 0.000 0.989 62 E CA 1.303 57.760 56.400 0.095 0.000 0.800 62 E CB -0.040 29.839 29.700 0.298 0.000 0.746 62 E HN 0.115 nan 8.360 nan 0.000 0.452 63 S N 0.366 116.057 115.700 -0.014 0.000 2.382 63 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 63 S C 2.052 176.574 174.600 -0.130 0.000 1.027 63 S CA 1.048 59.174 58.200 -0.124 0.000 0.991 63 S CB -0.423 62.753 63.200 -0.040 0.000 0.823 63 S HN 0.488 nan 8.310 nan 0.000 0.469 64 G N 1.261 110.022 108.800 -0.064 0.000 2.408 64 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 64 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 64 G C 1.220 176.089 174.900 -0.051 0.000 1.150 64 G CA 0.457 45.525 45.100 -0.054 0.000 0.776 64 G HN 0.523 nan 8.290 nan 0.000 0.542 65 E N -0.314 119.856 120.200 -0.049 0.000 2.204 65 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 65 E C 2.329 178.888 176.600 -0.068 0.000 0.990 65 E CA 0.210 56.584 56.400 -0.045 0.000 0.821 65 E CB -0.068 29.614 29.700 -0.030 0.000 0.750 65 E HN 0.224 nan 8.360 nan 0.000 0.477 66 L N 0.289 121.434 121.223 -0.129 0.000 2.141 66 L HA -0.120 4.219 4.340 -0.000 0.000 0.209 66 L C 2.192 179.026 176.870 -0.060 0.000 1.094 66 L CA 1.163 55.909 54.840 -0.157 0.000 0.763 66 L CB -0.483 41.381 42.059 -0.325 0.000 0.908 66 L HN 0.018 nan 8.230 nan 0.000 0.437 67 V N -0.174 119.706 119.914 -0.056 0.000 2.427 67 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 67 V C 2.277 178.422 176.094 0.084 0.000 1.051 67 V CA 1.288 63.600 62.300 0.020 0.000 1.048 67 V CB -0.574 31.234 31.823 -0.024 0.000 0.666 67 V HN 0.474 nan 8.190 nan 0.000 0.456 68 N N 0.425 119.138 118.700 0.021 0.000 2.084 68 N HA -0.124 4.615 4.740 -0.000 0.000 0.190 68 N C 1.827 177.339 175.510 0.005 0.000 1.030 68 N CA 1.411 54.466 53.050 0.009 0.000 0.849 68 N CB -0.487 37.992 38.487 -0.014 0.000 1.012 68 N HN 0.368 nan 8.380 nan 0.000 0.423 69 L N -0.153 121.073 121.223 0.006 0.000 2.042 69 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 69 L C 2.266 179.148 176.870 0.021 0.000 1.076 69 L CA 1.008 55.848 54.840 -0.001 0.000 0.749 69 L CB -0.455 41.602 42.059 -0.003 0.000 0.893 69 L HN 0.072 nan 8.230 nan 0.000 0.432 70 F N 1.125 121.037 119.950 -0.064 0.000 2.134 70 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 70 F C 2.273 178.044 175.800 -0.048 0.000 1.097 70 F CA 1.592 59.559 58.000 -0.055 0.000 1.264 70 F CB -0.294 38.668 39.000 -0.064 0.000 1.001 70 F HN 0.112 nan 8.300 nan 0.000 0.479 71 N N 0.172 118.763 118.700 -0.181 0.000 2.494 71 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 71 N C -0.159 175.225 175.510 -0.211 0.000 1.076 71 N CA 0.594 53.485 53.050 -0.264 0.000 0.908 71 N CB -0.532 37.916 38.487 -0.065 0.000 0.967 71 N HN 0.315 nan 8.380 nan 0.000 0.449 72 D N 1.094 121.400 120.400 -0.157 0.000 2.365 72 D HA 0.145 4.785 4.640 -0.000 0.000 0.237 72 D C -1.714 174.511 176.300 -0.126 0.000 1.190 72 D CA -2.058 51.871 54.000 -0.120 0.000 0.867 72 D CB 1.578 42.324 40.800 -0.090 0.000 1.050 72 D HN -0.005 nan 8.370 nan 0.000 0.491 73 P HA -0.084 nan 4.420 nan 0.000 0.221 73 P C 0.278 177.545 177.300 -0.055 0.000 1.145 73 P CA 1.024 64.064 63.100 -0.099 0.000 0.795 73 P CB 0.262 31.910 31.700 -0.085 0.000 0.775 74 Q N -0.339 119.433 119.800 -0.047 0.000 2.237 74 Q HA 0.102 4.442 4.340 -0.000 0.000 0.252 74 Q C 0.315 176.307 176.000 -0.014 0.000 0.877 74 Q CA -0.394 55.402 55.803 -0.011 0.000 1.011 74 Q CB -0.001 28.726 28.738 -0.019 0.000 1.118 74 Q HN 0.371 nan 8.270 nan 0.000 0.458 75 R N -0.310 120.180 120.500 -0.017 0.000 2.641 75 R HA 0.190 4.530 4.340 -0.000 0.000 0.269 75 R C -0.861 175.521 176.300 0.137 0.000 1.074 75 R CA -0.188 55.902 56.100 -0.017 0.000 1.133 75 R CB 0.576 30.865 30.300 -0.019 0.000 1.029 75 R HN 0.222 nan 8.270 nan 0.000 0.488 76 H N 0.712 119.775 119.070 -0.012 0.000 2.504 76 H HA 0.084 4.640 4.556 -0.000 0.000 0.322 76 H C 0.727 176.055 175.328 -0.000 0.000 1.055 76 H CA -0.419 55.626 56.048 -0.006 0.000 1.231 76 H CB 1.921 31.682 29.762 -0.003 0.000 1.417 76 H HN 0.916 nan 8.280 nan 0.000 0.472 77 S N 2.370 118.136 115.700 0.110 0.000 2.442 77 S HA -0.185 4.285 4.470 -0.000 0.000 0.236 77 S C 2.202 176.840 174.600 0.064 0.000 1.007 77 S CA 0.679 58.918 58.200 0.066 0.000 0.965 77 S CB -0.038 63.186 63.200 0.040 0.000 0.773 77 S HN 0.683 nan 8.310 nan 0.000 0.504 78 A N 2.377 125.239 122.820 0.069 0.000 1.972 78 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 78 A C 1.946 179.572 177.584 0.070 0.000 1.169 78 A CA 1.603 53.674 52.037 0.057 0.000 0.635 78 A CB -0.667 18.358 19.000 0.041 0.000 0.810 78 A HN 0.505 nan 8.150 nan 0.000 0.446 79 D N -0.268 120.187 120.400 0.091 0.000 2.149 79 D HA -0.073 4.566 4.640 -0.000 0.000 0.201 79 D C 2.079 178.412 176.300 0.055 0.000 0.972 79 D CA 1.403 55.444 54.000 0.068 0.000 0.835 79 D CB -0.303 40.529 40.800 0.054 0.000 0.966 79 D HN 0.266 nan 8.370 nan 0.000 0.476 80 V N 1.112 121.057 119.914 0.052 0.000 2.358 80 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 80 V C 2.461 178.594 176.094 0.065 0.000 1.047 80 V CA 1.348 63.674 62.300 0.043 0.000 1.035 80 V CB -0.416 31.428 31.823 0.035 0.000 0.658 80 V HN 0.120 nan 8.190 nan 0.000 0.452 81 K N 0.350 120.786 120.400 0.061 0.000 2.057 81 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 81 K C 2.434 179.075 176.600 0.068 0.000 1.049 81 K CA 1.528 57.853 56.287 0.062 0.000 0.931 81 K CB -0.159 32.369 32.500 0.048 0.000 0.714 81 K HN 0.289 nan 8.250 nan 0.000 0.440 82 R N 0.598 121.136 120.500 0.064 0.000 2.081 82 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 82 R C 2.231 178.581 176.300 0.083 0.000 1.131 82 R CA 1.590 57.727 56.100 0.062 0.000 0.960 82 R CB -0.029 30.304 30.300 0.055 0.000 0.856 82 R HN 0.169 nan 8.270 nan 0.000 0.436 83 R N -0.816 119.747 120.500 0.106 0.000 2.096 83 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 83 R C 2.235 178.678 176.300 0.239 0.000 1.127 83 R CA 1.956 58.157 56.100 0.168 0.000 0.968 83 R CB -0.263 30.137 30.300 0.166 0.000 0.861 83 R HN 0.261 nan 8.270 nan 0.000 0.440 84 T N 1.415 116.098 114.554 0.214 0.000 2.777 84 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 84 T C 1.832 176.592 174.700 0.100 0.000 1.040 84 T CA 0.928 63.160 62.100 0.220 0.000 1.141 84 T CB -0.092 68.881 68.868 0.175 0.000 0.868 84 T HN 0.123 nan 8.240 nan 0.000 0.444 85 L N 0.642 121.909 121.223 0.074 0.000 2.141 85 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 85 L C 2.687 179.571 176.870 0.024 0.000 1.094 85 L CA 1.321 56.185 54.840 0.040 0.000 0.763 85 L CB -0.569 41.512 42.059 0.036 0.000 0.908 85 L HN 0.344 nan 8.230 nan 0.000 0.437 86 E N 0.220 120.442 120.200 0.036 0.000 2.072 86 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 86 E C 2.091 178.675 176.600 -0.026 0.000 0.985 86 E CA 1.098 57.509 56.400 0.018 0.000 0.801 86 E CB 0.067 29.793 29.700 0.042 0.000 0.750 86 E HN 0.211 nan 8.360 nan 0.000 0.452 87 K N 0.796 121.159 120.400 -0.062 0.000 2.097 87 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 87 K C 1.884 178.394 176.600 -0.149 0.000 1.049 87 K CA 0.854 57.009 56.287 -0.220 0.000 0.933 87 K CB -0.229 31.948 32.500 -0.539 0.000 0.717 87 K HN -0.067 nan 8.250 nan 0.000 0.442 88 V N 0.998 120.866 119.914 -0.078 0.000 2.287 88 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 88 V C 2.350 178.424 176.094 -0.033 0.000 1.053 88 V CA 2.052 64.325 62.300 -0.046 0.000 1.027 88 V CB -0.909 30.905 31.823 -0.015 0.000 0.646 88 V HN 0.527 nan 8.190 nan 0.000 0.447 89 A N -0.682 122.124 122.820 -0.024 0.000 1.940 89 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 89 A C 2.166 179.740 177.584 -0.016 0.000 1.176 89 A CA 2.041 54.070 52.037 -0.014 0.000 0.631 89 A CB -0.483 18.512 19.000 -0.007 0.000 0.814 89 A HN 0.649 nan 8.150 nan 0.000 0.446 90 E N -0.446 119.735 120.200 -0.032 0.000 2.072 90 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 90 E C 1.839 178.440 176.600 0.002 0.000 0.985 90 E CA 1.213 57.595 56.400 -0.030 0.000 0.801 90 E CB -0.259 29.402 29.700 -0.064 0.000 0.750 90 E HN 0.721 nan 8.360 nan 0.000 0.452 91 I N 1.372 121.935 120.570 -0.011 0.000 2.394 91 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 91 I C 2.221 178.353 176.117 0.026 0.000 1.136 91 I CA 0.808 62.120 61.300 0.020 0.000 1.425 91 I CB -0.190 37.793 38.000 -0.028 0.000 1.079 91 I HN 0.050 nan 8.210 nan 0.000 0.425 92 E N 0.986 121.191 120.200 0.008 0.000 2.072 92 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 92 E C 2.295 178.910 176.600 0.025 0.000 0.985 92 E CA 1.040 57.444 56.400 0.008 0.000 0.801 92 E CB -0.208 29.493 29.700 0.001 0.000 0.750 92 E HN 0.520 nan 8.360 nan 0.000 0.452 93 R N -0.201 120.319 120.500 0.033 0.000 2.075 93 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 93 R C 2.396 178.749 176.300 0.088 0.000 1.126 93 R CA 1.175 57.299 56.100 0.039 0.000 0.963 93 R CB -0.466 29.845 30.300 0.019 0.000 0.858 93 R HN 0.405 nan 8.270 nan 0.000 0.435 94 H N 0.518 119.573 119.070 -0.025 0.000 2.353 94 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 94 H C 2.118 177.435 175.328 -0.019 0.000 1.090 94 H CA 1.310 57.344 56.048 -0.023 0.000 1.327 94 H CB 0.133 29.878 29.762 -0.030 0.000 1.383 94 H HN 0.099 nan 8.280 nan 0.000 0.508 95 I N 0.832 121.427 120.570 0.043 0.000 2.226 95 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 95 I C 2.198 178.315 176.117 0.001 0.000 1.100 95 I CA 1.485 62.762 61.300 -0.039 0.000 1.374 95 I CB -0.252 37.724 38.000 -0.041 0.000 1.057 95 I HN 0.416 nan 8.210 nan 0.000 0.413 96 E N 0.659 120.872 120.200 0.023 0.000 2.110 96 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 96 E C 2.066 178.684 176.600 0.029 0.000 0.988 96 E CA 1.223 57.635 56.400 0.020 0.000 0.804 96 E CB -0.071 29.640 29.700 0.019 0.000 0.745 96 E HN 0.529 nan 8.360 nan 0.000 0.458 97 E N 0.600 120.834 120.200 0.056 0.000 2.077 97 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 97 E C 2.174 178.807 176.600 0.056 0.000 0.989 97 E CA 0.764 57.200 56.400 0.061 0.000 0.800 97 E CB -0.047 29.706 29.700 0.089 0.000 0.746 97 E HN 0.260 nan 8.360 nan 0.000 0.452 98 L N 0.704 121.962 121.223 0.058 0.000 2.093 98 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 98 L C 2.466 179.339 176.870 0.005 0.000 1.085 98 L CA 1.049 55.904 54.840 0.024 0.000 0.755 98 L CB -0.347 41.697 42.059 -0.025 0.000 0.904 98 L HN 0.133 nan 8.230 nan 0.000 0.435 99 Q N -0.883 118.917 119.800 0.001 0.000 2.224 99 Q HA -0.173 4.166 4.340 -0.000 0.000 0.203 99 Q C 2.462 178.464 176.000 0.003 0.000 0.970 99 Q CA 1.515 57.317 55.803 -0.003 0.000 0.865 99 Q CB -0.031 28.704 28.738 -0.005 0.000 0.922 99 Q HN 0.360 nan 8.270 nan 0.000 0.445 100 S N 0.175 115.880 115.700 0.009 0.000 2.371 100 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 100 S C 1.900 176.504 174.600 0.008 0.000 1.029 100 S CA 0.830 59.035 58.200 0.008 0.000 0.978 100 S CB 0.032 63.238 63.200 0.011 0.000 0.833 100 S HN 0.275 nan 8.310 nan 0.000 0.466 101 M N 0.777 120.383 119.600 0.011 0.000 2.175 101 M HA -0.024 4.455 4.480 -0.000 0.000 0.264 101 M C 2.520 178.823 176.300 0.005 0.000 1.063 101 M CA 1.221 56.527 55.300 0.010 0.000 1.119 101 M CB -0.353 32.256 32.600 0.015 0.000 1.377 101 M HN 0.207 nan 8.290 nan 0.000 0.415 102 R N 0.853 121.355 120.500 0.002 0.000 2.075 102 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 102 R C 1.309 177.609 176.300 -0.001 0.000 1.126 102 R CA 1.832 57.932 56.100 -0.001 0.000 0.963 102 R CB -0.515 29.782 30.300 -0.005 0.000 0.858 102 R HN 0.319 nan 8.270 nan 0.000 0.435 103 D N 0.466 120.866 120.400 -0.000 0.000 2.123 103 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 103 D C 1.852 178.152 176.300 0.000 0.000 0.992 103 D CA 1.166 55.166 54.000 -0.000 0.000 0.833 103 D CB -0.195 40.605 40.800 0.000 0.000 0.954 103 D HN 0.399 nan 8.370 nan 0.000 0.455 104 Q N 0.095 119.896 119.800 0.001 0.000 2.046 104 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 104 Q C 2.341 178.342 176.000 0.001 0.000 0.975 104 Q CA 0.795 56.599 55.803 0.002 0.000 0.836 104 Q CB -0.096 28.643 28.738 0.003 0.000 0.896 104 Q HN 0.266 nan 8.270 nan 0.000 0.428 105 L N 0.430 121.653 121.223 0.001 0.000 2.131 105 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 105 L C 2.370 179.239 176.870 -0.001 0.000 1.092 105 L CA 0.707 55.547 54.840 0.000 0.000 0.759 105 L CB -0.274 41.785 42.059 0.000 0.000 0.903 105 L HN 0.345 nan 8.230 nan 0.000 0.435 106 L N -0.737 120.485 121.223 -0.001 0.000 2.131 106 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 106 L C 2.842 179.712 176.870 -0.001 0.000 1.087 106 L CA 0.861 55.700 54.840 -0.002 0.000 0.767 106 L CB -0.528 41.529 42.059 -0.002 0.000 0.917 106 L HN 0.212 nan 8.230 nan 0.000 0.441 107 A N 0.206 123.026 122.820 -0.001 0.000 1.902 107 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 107 A C 2.212 179.796 177.584 -0.001 0.000 1.181 107 A CA 1.349 53.385 52.037 -0.001 0.000 0.623 107 A CB -0.595 18.405 19.000 -0.000 0.000 0.818 107 A HN 0.345 nan 8.150 nan 0.000 0.443 108 L N -0.916 120.307 121.223 -0.000 0.000 2.027 108 L HA -0.168 4.171 4.340 -0.000 0.000 0.206 108 L C 3.129 179.999 176.870 -0.001 0.000 1.074 108 L CA 1.067 55.907 54.840 -0.000 0.000 0.745 108 L CB -0.613 41.446 42.059 -0.000 0.000 0.898 108 L HN 0.432 nan 8.230 nan 0.000 0.433 109 A N 0.253 123.073 122.820 -0.001 0.000 1.902 109 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 109 A C 2.011 179.595 177.584 -0.001 0.000 1.181 109 A CA 1.820 53.856 52.037 -0.001 0.000 0.623 109 A CB -0.594 18.405 19.000 -0.002 0.000 0.818 109 A HN 0.451 nan 8.150 nan 0.000 0.443 110 N N 0.214 118.913 118.700 -0.001 0.000 2.453 110 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 110 N C 1.504 177.013 175.510 -0.001 0.000 1.041 110 N CA 1.152 54.201 53.050 -0.001 0.000 0.900 110 N CB -0.278 38.208 38.487 -0.001 0.000 0.961 110 N HN 0.504 nan 8.380 nan 0.000 0.443 111 A N -0.231 122.588 122.820 -0.001 0.000 2.218 111 A HA 0.056 4.376 4.320 -0.000 0.000 0.209 111 A C 0.987 178.571 177.584 -0.001 0.000 1.168 111 A CA -0.163 51.873 52.037 -0.001 0.000 0.804 111 A CB -0.102 18.898 19.000 -0.001 0.000 0.834 111 A HN 0.348 nan 8.150 nan 0.000 0.482 112 C N 1.648 120.947 119.300 -0.001 0.000 2.307 112 C HA 0.565 5.025 4.460 -0.000 0.000 0.340 112 C C -0.366 174.623 174.990 -0.001 0.000 1.275 112 C CA -1.428 57.590 59.018 -0.001 0.000 1.811 112 C CB 0.704 28.443 27.740 -0.001 0.000 2.372 112 C HN 0.477 nan 8.230 nan 0.000 0.531 113 P HA 0.160 nan 4.420 nan 0.000 0.225 113 P C 0.860 178.159 177.300 -0.001 0.000 1.156 113 P CA 1.392 64.492 63.100 -0.001 0.000 0.787 113 P CB -0.161 31.539 31.700 -0.001 0.000 0.802 121 P HA 0.032 nan 4.420 nan 0.000 0.226 121 P C 1.436 178.736 177.300 -0.000 0.000 1.153 121 P CA 1.087 64.186 63.100 -0.000 0.000 0.777 121 P CB 0.197 31.897 31.700 -0.000 0.000 0.794 122 I N -1.288 119.281 120.570 -0.000 0.000 2.193 122 I HA -0.176 3.994 4.170 -0.000 0.000 0.240 122 I C 2.240 178.357 176.117 -0.000 0.000 1.084 122 I CA 1.344 62.644 61.300 -0.000 0.000 1.365 122 I CB -0.439 37.561 38.000 -0.001 0.000 1.064 122 I HN -0.135 nan 8.210 nan 0.000 0.410 123 I N 0.426 120.996 120.570 -0.000 0.000 2.353 123 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 123 I C 2.570 178.687 176.117 -0.000 0.000 1.119 123 I CA 1.186 62.485 61.300 -0.000 0.000 1.417 123 I CB -0.247 37.752 38.000 -0.000 0.000 1.078 123 I HN 0.313 nan 8.210 nan 0.000 0.421 124 E N 1.059 121.259 120.200 -0.000 0.000 2.110 124 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 124 E C 1.766 178.366 176.600 -0.000 0.000 0.988 124 E CA 1.082 57.482 56.400 -0.000 0.000 0.804 124 E CB 0.154 29.854 29.700 -0.000 0.000 0.745 124 E HN 0.469 nan 8.360 nan 0.000 0.458 125 N N 0.163 118.863 118.700 -0.000 0.000 2.376 125 N HA -0.058 4.682 4.740 -0.000 0.000 0.177 125 N C 1.894 177.404 175.510 0.000 0.000 1.024 125 N CA 0.521 53.571 53.050 0.000 0.000 0.893 125 N CB 0.074 38.561 38.487 0.000 0.000 0.980 125 N HN 0.233 nan 8.380 nan 0.000 0.439 126 L N 0.876 122.099 121.223 0.000 0.000 2.240 126 L HA 0.001 4.340 4.340 -0.000 0.000 0.211 126 L C 1.353 178.223 176.870 0.000 0.000 1.106 126 L CA 0.258 55.098 54.840 0.000 0.000 0.793 126 L CB -0.212 41.847 42.059 0.000 0.000 0.927 126 L HN 0.109 nan 8.230 nan 0.000 0.446 127 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 -0.000 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517