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 2zbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYWICITNR ENWEVIKRHN VWGVPKKHKN TLSRVKPGDK LVIYVRQEKD DATA SEQUENCE KEGNLLEPKI VGIYEVTSEP YVDFSRIFKP XXGGKETYPY RVKIKPIKIG DATA SEQUENCE EINFKPLIND LKFIKNKKRW SMHFFGKAMR ELPEEDYKLI EKLLL 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 0.000 176.094 176.300 -0.344 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.393 32.600 -0.346 0.000 1.302 2 T N 1.148 115.393 114.554 -0.516 0.000 3.291 2 T HA 0.495 4.842 4.350 -0.005 0.000 0.344 2 T C -1.975 172.232 174.700 -0.823 0.000 1.293 2 T CA -0.513 61.204 62.100 -0.639 0.000 1.108 2 T CB 0.890 69.490 68.868 -0.446 0.000 1.231 2 T HN 0.426 nan 8.240 nan 0.000 0.474 3 Y N 0.949 120.910 120.300 -0.564 0.000 2.342 3 Y HA 0.697 5.245 4.550 -0.004 0.000 0.334 3 Y C -0.401 175.158 175.900 -0.569 0.000 1.067 3 Y CA -0.648 57.162 58.100 -0.483 0.000 1.128 3 Y CB 1.128 39.331 38.460 -0.427 0.000 1.200 3 Y HN 0.626 nan 8.280 nan 0.000 0.464 4 W N 3.511 124.776 121.300 -0.058 0.000 3.031 4 W HA 0.655 5.311 4.660 -0.005 0.000 0.337 4 W C -1.254 175.153 176.519 -0.186 0.000 1.187 4 W CA -0.886 56.367 57.345 -0.154 0.000 1.166 4 W CB 1.498 30.842 29.460 -0.193 0.000 1.437 4 W HN 0.286 nan 8.180 nan 0.000 0.551 5 I N 2.539 123.096 120.570 -0.022 0.000 2.389 5 I HA 0.545 4.712 4.170 -0.005 0.000 0.288 5 I C -1.047 174.924 176.117 -0.244 0.000 0.999 5 I CA -0.437 60.774 61.300 -0.149 0.000 1.129 5 I CB 0.380 38.224 38.000 -0.260 0.000 1.288 5 I HN 0.441 nan 8.210 nan 0.000 0.444 6 C N 7.611 126.685 119.300 -0.376 0.000 2.319 6 C HA 0.537 4.994 4.460 -0.005 0.000 0.335 6 C C 0.014 174.856 174.990 -0.246 0.000 1.274 6 C CA -0.631 58.005 59.018 -0.638 0.000 1.806 6 C CB 0.285 26.977 27.740 -1.747 0.000 2.329 6 C HN 0.527 nan 8.230 nan 0.000 0.524 7 I N 3.330 123.911 120.570 0.017 0.000 2.312 7 I HA 0.521 4.688 4.170 -0.005 0.000 0.290 7 I C 0.661 176.956 176.117 0.296 0.000 1.008 7 I CA 0.824 62.243 61.300 0.198 0.000 1.226 7 I CB 1.042 39.128 38.000 0.144 0.000 1.371 7 I HN 0.778 nan 8.210 nan 0.000 0.468 8 T N 4.323 119.041 114.554 0.274 0.000 2.591 8 T HA 0.605 4.952 4.350 -0.005 0.000 0.274 8 T C -1.088 173.699 174.700 0.145 0.000 0.945 8 T CA -0.634 61.582 62.100 0.193 0.000 1.087 8 T CB 1.111 70.130 68.868 0.252 0.000 1.416 8 T HN 0.679 nan 8.240 nan 0.000 0.514 9 N N -0.184 118.590 118.700 0.122 0.000 2.761 9 N HA 0.436 5.173 4.740 -0.005 0.000 0.283 9 N C 0.595 176.209 175.510 0.173 0.000 1.377 9 N CA -0.836 52.280 53.050 0.109 0.000 0.791 9 N CB 0.784 39.324 38.487 0.089 0.000 1.540 9 N HN 0.584 nan 8.380 nan 0.000 0.539 10 R N -0.172 120.422 120.500 0.156 0.000 2.096 10 R HA -0.100 4.237 4.340 -0.005 0.000 0.235 10 R C 1.679 178.120 176.300 0.236 0.000 1.127 10 R CA 1.679 57.921 56.100 0.237 0.000 0.968 10 R CB -0.151 30.247 30.300 0.165 0.000 0.861 10 R HN 0.775 nan 8.270 nan 0.000 0.440 11 E N 0.640 120.939 120.200 0.166 0.000 2.072 11 E HA -0.160 4.187 4.350 -0.005 0.000 0.191 11 E C 1.381 178.084 176.600 0.173 0.000 0.985 11 E CA 1.055 57.539 56.400 0.140 0.000 0.801 11 E CB 0.121 29.889 29.700 0.113 0.000 0.750 11 E HN 0.230 nan 8.360 nan 0.000 0.452 12 N N 0.359 119.182 118.700 0.206 0.000 2.396 12 N HA -0.136 4.600 4.740 -0.005 0.000 0.180 12 N C 1.231 176.950 175.510 0.348 0.000 1.028 12 N CA 0.828 54.036 53.050 0.263 0.000 0.893 12 N CB -0.408 38.159 38.487 0.134 0.000 0.967 12 N HN 0.469 nan 8.380 nan 0.000 0.440 13 W N 1.936 123.309 121.300 0.122 0.000 2.388 13 W HA -0.184 4.472 4.660 -0.005 0.000 0.294 13 W C 1.655 178.243 176.519 0.114 0.000 1.212 13 W CA 0.961 58.375 57.345 0.115 0.000 1.271 13 W CB 0.186 29.697 29.460 0.086 0.000 1.126 13 W HN 0.012 nan 8.180 nan 0.000 0.535 14 E N 0.872 121.028 120.200 -0.074 0.000 2.110 14 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 14 E C 1.967 178.486 176.600 -0.135 0.000 0.988 14 E CA 2.009 58.255 56.400 -0.257 0.000 0.804 14 E CB -0.614 29.025 29.700 -0.101 0.000 0.745 14 E HN 0.138 nan 8.360 nan 0.000 0.458 15 V N 0.604 120.529 119.914 0.019 0.000 2.307 15 V HA -0.228 3.889 4.120 -0.005 0.000 0.245 15 V C 2.402 178.544 176.094 0.079 0.000 1.045 15 V CA 1.769 64.100 62.300 0.052 0.000 1.024 15 V CB -0.460 31.336 31.823 -0.044 0.000 0.651 15 V HN 0.300 nan 8.190 nan 0.000 0.449 16 I N 0.079 120.745 120.570 0.159 0.000 2.118 16 I HA -0.358 3.809 4.170 -0.005 0.000 0.241 16 I C 2.605 178.731 176.117 0.016 0.000 1.070 16 I CA 2.265 63.678 61.300 0.189 0.000 1.327 16 I CB -0.414 37.803 38.000 0.361 0.000 1.034 16 I HN 0.283 nan 8.210 nan 0.000 0.405 17 K N 0.880 121.158 120.400 -0.203 0.000 2.097 17 K HA -0.172 4.144 4.320 -0.005 0.000 0.206 17 K C 2.277 178.815 176.600 -0.103 0.000 1.049 17 K CA 1.389 57.520 56.287 -0.259 0.000 0.933 17 K CB 0.008 32.053 32.500 -0.759 0.000 0.717 17 K HN 0.214 nan 8.250 nan 0.000 0.442 18 R N -1.103 119.330 120.500 -0.113 0.000 2.093 18 R HA -0.009 4.328 4.340 -0.005 0.000 0.224 18 R C 1.836 178.004 176.300 -0.219 0.000 1.101 18 R CA 1.073 57.077 56.100 -0.160 0.000 0.979 18 R CB -0.061 30.116 30.300 -0.204 0.000 0.877 18 R HN 0.408 nan 8.270 nan 0.000 0.441 19 H N -0.316 118.715 119.070 -0.064 0.000 2.575 19 H HA 0.159 4.712 4.556 -0.005 0.000 0.267 19 H C 0.002 175.344 175.328 0.023 0.000 0.966 19 H CA -0.143 55.878 56.048 -0.045 0.000 1.165 19 H CB 0.459 30.148 29.762 -0.122 0.000 1.433 19 H HN 0.090 nan 8.280 nan 0.000 0.544 20 N N 1.047 119.840 118.700 0.155 0.000 2.714 20 N HA -0.155 4.582 4.740 -0.005 0.000 0.253 20 N C -1.178 174.452 175.510 0.199 0.000 1.024 20 N CA 0.446 53.611 53.050 0.192 0.000 0.726 20 N CB -1.250 37.353 38.487 0.195 0.000 0.908 20 N HN 0.074 nan 8.380 nan 0.000 0.542 21 V N 0.548 120.583 119.914 0.201 0.000 2.808 21 V HA 0.479 4.596 4.120 -0.005 0.000 0.308 21 V C -0.431 175.852 176.094 0.314 0.000 1.099 21 V CA -1.005 61.436 62.300 0.234 0.000 0.920 21 V CB 2.879 34.813 31.823 0.185 0.000 1.014 21 V HN 0.347 nan 8.190 nan 0.000 0.425 22 W N 4.657 126.002 121.300 0.075 0.000 2.417 22 W HA 0.771 5.429 4.660 -0.004 0.000 0.315 22 W C -0.347 176.143 176.519 -0.048 0.000 1.045 22 W CA -0.503 56.840 57.345 -0.002 0.000 1.221 22 W CB 1.919 31.332 29.460 -0.077 0.000 1.309 22 W HN 0.762 nan 8.180 nan 0.000 0.453 23 G N 3.591 111.764 108.800 -1.046 0.000 2.519 23 G HA2 0.687 4.644 3.960 -0.005 0.000 0.307 23 G HA3 0.687 4.644 3.960 -0.005 0.000 0.307 23 G C -1.409 172.788 174.900 -1.172 0.000 1.266 23 G CA -0.635 43.928 45.100 -0.895 0.000 0.970 23 G HN 0.798 nan 8.290 nan 0.000 0.481 24 V N -1.556 118.040 119.914 -0.530 0.000 3.130 24 V HA 0.872 4.989 4.120 -0.005 0.000 0.310 24 V C -2.938 173.204 176.094 0.082 0.000 1.158 24 V CA -2.726 59.437 62.300 -0.229 0.000 1.029 24 V CB 2.122 33.854 31.823 -0.152 0.000 1.057 24 V HN 0.568 nan 8.190 nan 0.000 0.436 25 P HA 0.312 nan 4.420 nan 0.000 0.274 25 P C 0.462 177.756 177.300 -0.009 0.000 1.256 25 P CA -0.431 62.691 63.100 0.037 0.000 0.795 25 P CB 0.704 32.386 31.700 -0.030 0.000 1.038 26 K N 2.036 122.433 120.400 -0.005 0.000 2.113 26 K HA -0.223 4.094 4.320 -0.005 0.000 0.208 26 K C 1.681 178.068 176.600 -0.354 0.000 1.047 26 K CA 1.824 57.937 56.287 -0.291 0.000 0.928 26 K CB -0.212 32.279 32.500 -0.014 0.000 0.716 26 K HN 0.377 nan 8.250 nan 0.000 0.446 27 K N -0.767 119.463 120.400 -0.283 0.000 2.211 27 K HA -0.184 4.132 4.320 -0.005 0.000 0.204 27 K C 0.691 177.043 176.600 -0.413 0.000 1.047 27 K CA 1.475 57.544 56.287 -0.364 0.000 0.935 27 K CB -0.225 32.000 32.500 -0.459 0.000 0.728 27 K HN 0.339 nan 8.250 nan 0.000 0.452 28 H N 1.085 120.069 119.070 -0.143 0.000 2.505 28 H HA 0.130 4.683 4.556 -0.005 0.000 0.286 28 H C 1.276 176.491 175.328 -0.189 0.000 1.072 28 H CA 0.399 56.376 56.048 -0.119 0.000 1.141 28 H CB 0.687 30.413 29.762 -0.061 0.000 1.550 28 H HN 0.453 nan 8.280 nan 0.000 0.547 29 K N 0.660 120.897 120.400 -0.273 0.000 2.209 29 K HA -0.164 4.153 4.320 -0.005 0.000 0.204 29 K C 1.697 178.180 176.600 -0.194 0.000 1.048 29 K CA 1.590 57.632 56.287 -0.408 0.000 0.940 29 K CB 0.234 32.175 32.500 -0.932 0.000 0.729 29 K HN -0.035 nan 8.250 nan 0.000 0.451 30 N N 0.600 119.223 118.700 -0.127 0.000 2.069 30 N HA -0.142 4.595 4.740 -0.005 0.000 0.191 30 N C 1.262 176.765 175.510 -0.012 0.000 1.031 30 N CA 2.379 55.398 53.050 -0.051 0.000 0.852 30 N CB -0.511 37.964 38.487 -0.021 0.000 1.018 30 N HN 0.330 nan 8.380 nan 0.000 0.423 31 T N 0.605 115.164 114.554 0.008 0.000 2.720 31 T HA -0.135 4.212 4.350 -0.005 0.000 0.268 31 T C 1.779 176.415 174.700 -0.108 0.000 1.037 31 T CA 1.098 63.206 62.100 0.013 0.000 1.144 31 T CB -0.449 68.433 68.868 0.022 0.000 0.864 31 T HN 0.188 nan 8.240 nan 0.000 0.444 32 L N 2.080 123.228 121.223 -0.124 0.000 2.191 32 L HA -0.052 4.285 4.340 -0.005 0.000 0.212 32 L C 2.499 179.306 176.870 -0.105 0.000 1.103 32 L CA 1.655 56.398 54.840 -0.163 0.000 0.769 32 L CB -0.761 41.242 42.059 -0.094 0.000 0.908 32 L HN 0.345 nan 8.230 nan 0.000 0.438 33 S N -1.231 114.440 115.700 -0.049 0.000 2.469 33 S HA -0.161 4.306 4.470 -0.005 0.000 0.238 33 S C 1.993 176.609 174.600 0.026 0.000 0.998 33 S CA 0.723 58.920 58.200 -0.004 0.000 0.957 33 S CB -0.545 62.657 63.200 0.004 0.000 0.764 33 S HN 0.562 nan 8.310 nan 0.000 0.514 34 R N 0.552 121.079 120.500 0.045 0.000 2.246 34 R HA 0.241 4.578 4.340 -0.005 0.000 0.199 34 R C -0.124 176.290 176.300 0.191 0.000 0.984 34 R CA 0.100 56.291 56.100 0.150 0.000 1.015 34 R CB -0.077 30.402 30.300 0.297 0.000 0.930 34 R HN 0.297 nan 8.270 nan 0.000 0.475 35 V N 3.000 122.921 119.914 0.013 0.000 2.585 35 V HA 0.020 4.137 4.120 -0.005 0.000 0.296 35 V C 0.289 176.417 176.094 0.057 0.000 1.035 35 V CA 0.401 62.690 62.300 -0.018 0.000 1.084 35 V CB 0.780 32.427 31.823 -0.294 0.000 0.953 35 V HN 0.080 nan 8.190 nan 0.000 0.483 36 K N 4.759 125.222 120.400 0.105 0.000 2.395 36 K HA 0.527 4.844 4.320 -0.005 0.000 0.247 36 K C -2.870 173.767 176.600 0.062 0.000 0.973 36 K CA -2.580 53.751 56.287 0.074 0.000 0.828 36 K CB 1.637 34.176 32.500 0.066 0.000 1.272 36 K HN 0.208 nan 8.250 nan 0.000 0.439 37 P HA 0.035 nan 4.420 nan 0.000 0.264 37 P C 0.648 177.969 177.300 0.035 0.000 1.193 37 P CA 1.152 64.282 63.100 0.051 0.000 0.763 37 P CB 0.363 32.090 31.700 0.046 0.000 0.810 38 G N 2.308 111.129 108.800 0.036 0.000 2.259 38 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.217 38 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.217 38 G C 0.095 174.984 174.900 -0.019 0.000 1.001 38 G CA -0.380 44.726 45.100 0.010 0.000 0.627 38 G HN 0.479 nan 8.290 nan 0.000 0.501 39 D N 1.259 121.661 120.400 0.005 0.000 2.390 39 D HA 0.506 5.143 4.640 -0.005 0.000 0.236 39 D C 0.653 176.964 176.300 0.018 0.000 1.189 39 D CA 0.493 54.491 54.000 -0.003 0.000 0.887 39 D CB 0.650 41.575 40.800 0.208 0.000 1.198 39 D HN 0.166 nan 8.370 nan 0.000 0.444 40 K N 0.554 120.932 120.400 -0.036 0.000 2.164 40 K HA 0.556 4.873 4.320 -0.005 0.000 0.258 40 K C -0.716 175.982 176.600 0.163 0.000 0.951 40 K CA -0.504 55.809 56.287 0.045 0.000 0.844 40 K CB 1.097 33.529 32.500 -0.115 0.000 1.099 40 K HN 0.258 nan 8.250 nan 0.000 0.435 41 L N 2.523 123.857 121.223 0.184 0.000 2.356 41 L HA 0.493 4.830 4.340 -0.005 0.000 0.277 41 L C -0.828 176.134 176.870 0.154 0.000 0.996 41 L CA -1.329 53.577 54.840 0.110 0.000 0.822 41 L CB 1.954 43.986 42.059 -0.045 0.000 1.256 41 L HN 0.178 nan 8.230 nan 0.000 0.413 42 V N 4.808 124.787 119.914 0.109 0.000 2.364 42 V HA 0.299 4.416 4.120 -0.005 0.000 0.272 42 V C 0.334 176.410 176.094 -0.030 0.000 1.036 42 V CA -0.455 61.906 62.300 0.102 0.000 0.880 42 V CB 1.473 33.375 31.823 0.130 0.000 0.991 42 V HN 0.402 nan 8.190 nan 0.000 0.460 43 I N 5.991 126.523 120.570 -0.063 0.000 2.352 43 I HA 0.270 4.437 4.170 -0.005 0.000 0.290 43 I C -0.396 175.628 176.117 -0.154 0.000 1.036 43 I CA -0.329 60.854 61.300 -0.196 0.000 1.336 43 I CB 0.361 38.148 38.000 -0.356 0.000 1.407 43 I HN 0.620 nan 8.210 nan 0.000 0.497 44 Y N 7.452 127.618 120.300 -0.224 0.000 2.364 44 Y HA 0.577 5.123 4.550 -0.006 0.000 0.340 44 Y C -0.549 175.268 175.900 -0.138 0.000 0.975 44 Y CA -1.264 56.738 58.100 -0.164 0.000 1.089 44 Y CB 1.680 40.089 38.460 -0.085 0.000 1.192 44 Y HN 0.332 nan 8.280 nan 0.000 0.454 45 V N 5.790 125.420 119.914 -0.473 0.000 2.398 45 V HA 0.645 4.762 4.120 -0.005 0.000 0.286 45 V C -0.175 175.590 176.094 -0.548 0.000 1.026 45 V CA -1.065 61.053 62.300 -0.304 0.000 0.868 45 V CB 0.959 32.648 31.823 -0.223 0.000 0.982 45 V HN 0.922 nan 8.190 nan 0.000 0.443 46 R N 2.852 123.271 120.500 -0.135 0.000 2.726 46 R HA 0.366 4.703 4.340 -0.005 0.000 0.272 46 R C 0.184 176.450 176.300 -0.056 0.000 1.097 46 R CA -0.629 55.464 56.100 -0.012 0.000 1.198 46 R CB 0.659 31.073 30.300 0.189 0.000 1.114 46 R HN 0.838 nan 8.270 nan 0.000 0.550 47 Q N 0.628 120.434 119.800 0.009 0.000 2.300 47 Q HA 0.003 4.340 4.340 -0.005 0.000 0.280 47 Q C -0.925 175.088 176.000 0.022 0.000 1.033 47 Q CA 0.724 56.538 55.803 0.019 0.000 0.903 47 Q CB 0.642 29.419 28.738 0.065 0.000 1.195 47 Q HN 0.635 nan 8.270 nan 0.000 0.386 48 E N 2.683 122.894 120.200 0.018 0.000 2.445 48 E HA 0.465 4.811 4.350 -0.005 0.000 0.273 48 E C -1.312 175.303 176.600 0.026 0.000 0.961 48 E CA -1.052 55.364 56.400 0.026 0.000 0.807 48 E CB 1.700 31.418 29.700 0.029 0.000 1.362 48 E HN 0.365 nan 8.360 nan 0.000 0.453 49 K N 2.192 122.608 120.400 0.028 0.000 2.323 49 K HA 0.162 4.479 4.320 -0.005 0.000 0.259 49 K C -0.796 175.822 176.600 0.029 0.000 0.947 49 K CA -0.688 55.615 56.287 0.027 0.000 0.819 49 K CB 1.443 33.958 32.500 0.025 0.000 1.109 49 K HN 0.582 nan 8.250 nan 0.000 0.429 50 D N 2.162 122.579 120.400 0.028 0.000 2.349 50 D HA -0.040 4.597 4.640 -0.005 0.000 0.239 50 D C 0.647 176.963 176.300 0.026 0.000 1.315 50 D CA 0.198 54.215 54.000 0.029 0.000 0.937 50 D CB 0.852 41.669 40.800 0.028 0.000 1.133 50 D HN 0.308 nan 8.370 nan 0.000 0.489 51 K N -0.689 119.727 120.400 0.026 0.000 2.057 51 K HA -0.187 4.129 4.320 -0.005 0.000 0.207 51 K C 1.786 178.398 176.600 0.020 0.000 1.049 51 K CA 1.460 57.761 56.287 0.023 0.000 0.931 51 K CB -0.136 32.377 32.500 0.023 0.000 0.714 51 K HN 0.386 nan 8.250 nan 0.000 0.440 52 E N -0.354 119.858 120.200 0.020 0.000 2.331 52 E HA -0.150 4.197 4.350 -0.005 0.000 0.199 52 E C 0.929 177.540 176.600 0.017 0.000 1.008 52 E CA 1.236 57.647 56.400 0.017 0.000 0.843 52 E CB -0.106 29.604 29.700 0.017 0.000 0.761 52 E HN 0.488 nan 8.360 nan 0.000 0.507 53 G N -0.644 108.167 108.800 0.019 0.000 2.179 53 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.220 53 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.220 53 G C -0.001 174.910 174.900 0.019 0.000 0.990 53 G CA -0.003 45.108 45.100 0.018 0.000 0.646 53 G HN 0.215 nan 8.290 nan 0.000 0.517 54 N N 0.281 118.993 118.700 0.020 0.000 2.508 54 N HA 0.388 5.125 4.740 -0.005 0.000 0.264 54 N C 0.020 175.543 175.510 0.022 0.000 1.216 54 N CA -0.231 52.830 53.050 0.020 0.000 0.943 54 N CB 1.485 39.983 38.487 0.019 0.000 1.113 54 N HN 0.286 nan 8.380 nan 0.000 0.447 55 L N 2.555 123.791 121.223 0.022 0.000 2.313 55 L HA 0.265 4.602 4.340 -0.005 0.000 0.282 55 L C -0.632 176.251 176.870 0.023 0.000 1.092 55 L CA 0.034 54.889 54.840 0.024 0.000 0.831 55 L CB 0.104 42.179 42.059 0.027 0.000 1.159 55 L HN 0.348 nan 8.230 nan 0.000 0.442 56 L N 6.161 127.397 121.223 0.021 0.000 2.272 56 L HA 0.365 4.702 4.340 -0.005 0.000 0.284 56 L C 0.471 177.346 176.870 0.008 0.000 1.045 56 L CA -0.614 54.234 54.840 0.015 0.000 0.842 56 L CB 0.548 42.617 42.059 0.016 0.000 1.224 56 L HN 0.654 nan 8.230 nan 0.000 0.430 57 E N 4.721 124.926 120.200 0.009 0.000 2.422 57 E HA 0.228 4.575 4.350 -0.005 0.000 0.260 57 E C -2.408 174.173 176.600 -0.033 0.000 1.108 57 E CA -1.696 54.712 56.400 0.014 0.000 0.943 57 E CB 0.083 29.797 29.700 0.024 0.000 0.961 57 E HN 0.235 nan 8.360 nan 0.000 0.443 58 P HA 0.024 nan 4.420 nan 0.000 0.272 58 P C -1.003 176.171 177.300 -0.211 0.000 1.223 58 P CA 0.117 63.086 63.100 -0.217 0.000 0.784 58 P CB 0.564 32.178 31.700 -0.143 0.000 0.923 59 K N 0.478 120.632 120.400 -0.409 0.000 2.685 59 K HA 0.491 4.808 4.320 -0.005 0.000 0.290 59 K C -1.111 175.323 176.600 -0.276 0.000 1.018 59 K CA -0.993 55.172 56.287 -0.203 0.000 0.860 59 K CB 0.627 33.063 32.500 -0.106 0.000 1.498 59 K HN 0.166 nan 8.250 nan 0.000 0.390 60 I N 2.119 122.643 120.570 -0.076 0.000 2.365 60 I HA 0.087 4.254 4.170 -0.005 0.000 0.291 60 I C 0.930 176.958 176.117 -0.147 0.000 1.004 60 I CA -0.602 60.661 61.300 -0.062 0.000 1.311 60 I CB 1.684 39.731 38.000 0.078 0.000 1.401 60 I HN 0.606 nan 8.210 nan 0.000 0.491 61 V N 2.319 122.052 119.914 -0.301 0.000 3.528 61 V HA 0.699 4.816 4.120 -0.005 0.000 0.294 61 V C 0.503 176.450 176.094 -0.246 0.000 1.404 61 V CA 0.225 62.307 62.300 -0.364 0.000 1.065 61 V CB -0.317 31.008 31.823 -0.830 0.000 0.904 61 V HN 0.912 nan 8.190 nan 0.000 0.435 62 G N -0.143 108.569 108.800 -0.147 0.000 2.321 62 G HA2 0.505 4.462 3.960 -0.005 0.000 0.298 62 G HA3 0.505 4.462 3.960 -0.005 0.000 0.298 62 G C -1.903 173.079 174.900 0.137 0.000 1.385 62 G CA -0.633 44.508 45.100 0.069 0.000 0.856 62 G HN 0.195 nan 8.290 nan 0.000 0.584 63 I N 0.234 120.922 120.570 0.197 0.000 2.533 63 I HA 0.558 4.725 4.170 -0.005 0.000 0.290 63 I C -1.171 175.084 176.117 0.230 0.000 1.056 63 I CA -0.741 60.702 61.300 0.238 0.000 1.057 63 I CB 2.220 40.326 38.000 0.176 0.000 1.240 63 I HN 0.495 nan 8.210 nan 0.000 0.423 64 Y N 3.049 123.433 120.300 0.140 0.000 2.633 64 Y HA 0.514 5.061 4.550 -0.005 0.000 0.339 64 Y C -0.229 175.741 175.900 0.117 0.000 1.045 64 Y CA -0.886 57.295 58.100 0.135 0.000 1.098 64 Y CB 1.857 40.401 38.460 0.141 0.000 1.296 64 Y HN 0.424 nan 8.280 nan 0.000 0.494 65 E N 0.633 120.985 120.200 0.253 0.000 2.222 65 E HA 0.578 4.925 4.350 -0.005 0.000 0.267 65 E C -1.638 175.066 176.600 0.173 0.000 0.884 65 E CA -0.762 55.738 56.400 0.167 0.000 0.764 65 E CB 1.689 31.455 29.700 0.109 0.000 1.169 65 E HN 0.430 nan 8.360 nan 0.000 0.413 66 V N 3.310 123.301 119.914 0.129 0.000 2.637 66 V HA 0.076 4.193 4.120 -0.005 0.000 0.296 66 V C 1.198 177.356 176.094 0.107 0.000 1.046 66 V CA 0.751 63.123 62.300 0.119 0.000 1.066 66 V CB 1.137 33.009 31.823 0.082 0.000 0.968 66 V HN 0.972 nan 8.190 nan 0.000 0.483 67 T N -1.162 113.463 114.554 0.117 0.000 3.004 67 T HA 0.240 4.586 4.350 -0.005 0.000 0.266 67 T C 0.450 175.201 174.700 0.086 0.000 0.986 67 T CA 0.384 62.540 62.100 0.094 0.000 0.902 67 T CB 0.268 69.192 68.868 0.095 0.000 1.118 67 T HN 0.777 nan 8.240 nan 0.000 0.522 68 S N 0.109 115.875 115.700 0.110 0.000 2.627 68 S HA 0.670 5.137 4.470 -0.005 0.000 0.283 68 S C -1.054 173.622 174.600 0.126 0.000 1.127 68 S CA -0.857 57.410 58.200 0.111 0.000 0.863 68 S CB 2.145 65.427 63.200 0.137 0.000 1.121 68 S HN 0.126 nan 8.310 nan 0.000 0.479 69 E N 1.149 121.421 120.200 0.120 0.000 2.349 69 E HA 0.392 4.739 4.350 -0.005 0.000 0.262 69 E C -2.485 174.223 176.600 0.181 0.000 1.088 69 E CA -1.948 54.521 56.400 0.115 0.000 0.899 69 E CB 0.224 29.978 29.700 0.090 0.000 1.044 69 E HN 0.436 nan 8.360 nan 0.000 0.420 70 P HA -0.005 nan 4.420 nan 0.000 0.266 70 P C -0.998 176.406 177.300 0.174 0.000 1.195 70 P CA 0.631 63.789 63.100 0.097 0.000 0.768 70 P CB 0.105 31.828 31.700 0.038 0.000 0.838 71 Y N -0.320 119.988 120.300 0.013 0.000 2.689 71 Y HA 0.751 5.297 4.550 -0.005 0.000 0.333 71 Y C -1.602 174.248 175.900 -0.083 0.000 1.190 71 Y CA -1.531 56.561 58.100 -0.014 0.000 1.063 71 Y CB 0.547 38.997 38.460 -0.017 0.000 1.294 71 Y HN 0.041 nan 8.280 nan 0.000 0.466 72 V N 1.904 121.807 119.914 -0.018 0.000 2.495 72 V HA 0.554 4.671 4.120 -0.005 0.000 0.298 72 V C -1.322 174.688 176.094 -0.141 0.000 1.031 72 V CA -0.391 61.724 62.300 -0.307 0.000 0.871 72 V CB 1.392 33.045 31.823 -0.283 0.000 0.988 72 V HN 0.800 nan 8.190 nan 0.000 0.432 73 D N 2.566 122.742 120.400 -0.374 0.000 2.861 73 D HA 0.333 4.970 4.640 -0.005 0.000 0.216 73 D C -0.519 175.567 176.300 -0.356 0.000 1.323 73 D CA -0.449 53.462 54.000 -0.147 0.000 0.917 73 D CB 1.559 42.429 40.800 0.116 0.000 1.582 73 D HN 0.291 nan 8.370 nan 0.000 0.576 74 F N 1.334 121.246 119.950 -0.064 0.000 2.732 74 F HA 0.085 4.610 4.527 -0.005 0.000 0.303 74 F C 1.562 177.337 175.800 -0.042 0.000 1.110 74 F CA -0.270 57.688 58.000 -0.070 0.000 1.355 74 F CB 0.041 38.996 39.000 -0.074 0.000 1.081 74 F HN 0.214 nan 8.300 nan 0.000 0.565 75 S N 0.948 116.688 115.700 0.067 0.000 2.558 75 S HA 0.006 4.473 4.470 -0.005 0.000 0.291 75 S C 0.557 175.154 174.600 -0.006 0.000 1.306 75 S CA -0.531 57.684 58.200 0.025 0.000 1.056 75 S CB 0.431 63.623 63.200 -0.013 0.000 0.836 75 S HN 0.381 nan 8.310 nan 0.000 0.504 76 R N 2.585 123.079 120.500 -0.009 0.000 3.701 76 R HA 0.240 4.576 4.340 -0.005 0.000 0.210 76 R C 0.938 177.179 176.300 -0.098 0.000 1.598 76 R CA -0.034 56.058 56.100 -0.014 0.000 1.427 76 R CB -0.557 29.749 30.300 0.010 0.000 1.339 76 R HN 0.853 nan 8.270 nan 0.000 0.720 77 I N -2.716 117.710 120.570 -0.240 0.000 3.265 77 I HA 0.190 4.356 4.170 -0.005 0.000 0.282 77 I C 0.180 176.016 176.117 -0.469 0.000 1.207 77 I CA 0.250 61.247 61.300 -0.505 0.000 1.449 77 I CB 0.082 37.472 38.000 -1.017 0.000 1.121 77 I HN -0.027 nan 8.210 nan 0.000 0.442 78 F N 2.134 122.049 119.950 -0.058 0.000 2.291 78 F HA 0.580 5.104 4.527 -0.006 0.000 0.305 78 F C 0.469 176.305 175.800 0.062 0.000 1.171 78 F CA -0.436 57.576 58.000 0.019 0.000 1.090 78 F CB 0.369 39.444 39.000 0.126 0.000 1.436 78 F HN -0.233 nan 8.300 nan 0.000 0.509 79 K N 1.000 121.607 120.400 0.345 0.000 2.652 79 K HA 0.370 4.687 4.320 -0.005 0.000 0.249 79 K C -2.660 174.072 176.600 0.219 0.000 0.986 79 K CA -1.665 54.748 56.287 0.211 0.000 0.867 79 K CB 1.685 34.267 32.500 0.137 0.000 1.201 79 K HN 0.212 nan 8.250 nan 0.000 0.450 84 G N 0.245 109.047 108.800 0.004 0.000 2.641 84 G HA2 0.542 4.499 3.960 -0.005 0.000 0.239 84 G HA3 0.542 4.499 3.960 -0.005 0.000 0.239 84 G C 0.192 175.083 174.900 -0.015 0.000 1.402 84 G CA 0.155 45.248 45.100 -0.012 0.000 1.046 84 G HN 0.661 nan 8.290 nan 0.000 0.565 85 K N -0.026 120.352 120.400 -0.036 0.000 3.209 85 K HA 0.334 4.651 4.320 -0.005 0.000 0.202 85 K C -0.534 176.022 176.600 -0.075 0.000 1.109 85 K CA -0.476 55.790 56.287 -0.035 0.000 0.968 85 K CB 1.058 33.545 32.500 -0.021 0.000 0.732 85 K HN 0.281 nan 8.250 nan 0.000 0.450 86 E N 1.633 121.741 120.200 -0.155 0.000 2.354 86 E HA 0.063 4.410 4.350 -0.005 0.000 0.269 86 E C 0.640 177.032 176.600 -0.347 0.000 1.036 86 E CA 0.211 56.415 56.400 -0.327 0.000 0.876 86 E CB 1.283 30.631 29.700 -0.586 0.000 1.009 86 E HN 0.358 nan 8.360 nan 0.000 0.416 87 T N 0.723 115.101 114.554 -0.292 0.000 2.985 87 T HA 0.071 4.418 4.350 -0.005 0.000 0.254 87 T C -0.205 174.483 174.700 -0.020 0.000 1.021 87 T CA -0.011 62.042 62.100 -0.078 0.000 0.957 87 T CB -0.422 68.475 68.868 0.047 0.000 1.047 87 T HN 0.522 nan 8.240 nan 0.000 0.511 88 Y N 1.433 121.659 120.300 -0.122 0.000 3.057 88 Y HA -0.112 4.435 4.550 -0.005 0.000 0.192 88 Y C -1.546 174.180 175.900 -0.291 0.000 1.448 88 Y CA -0.169 57.775 58.100 -0.260 0.000 1.065 88 Y CB -2.213 35.913 38.460 -0.556 0.000 1.369 88 Y HN 0.316 nan 8.280 nan 0.000 0.460 89 P HA -0.165 nan 4.420 nan 0.000 0.223 89 P C 0.050 176.848 177.300 -0.836 0.000 1.151 89 P CA 1.319 63.942 63.100 -0.795 0.000 0.787 89 P CB 0.156 30.909 31.700 -1.579 0.000 0.788 90 Y N 1.415 121.488 120.300 -0.379 0.000 2.504 90 Y HA 0.307 4.854 4.550 -0.005 0.000 0.351 90 Y C 1.316 176.964 175.900 -0.420 0.000 0.988 90 Y CA -0.001 57.885 58.100 -0.357 0.000 1.239 90 Y CB 0.299 38.613 38.460 -0.244 0.000 1.128 90 Y HN -0.144 nan 8.280 nan 0.000 0.525 91 R N 1.354 121.539 120.500 -0.525 0.000 2.867 91 R HA 0.868 5.205 4.340 -0.005 0.000 0.268 91 R C -1.390 174.603 176.300 -0.511 0.000 1.014 91 R CA -1.386 54.375 56.100 -0.565 0.000 0.946 91 R CB 2.292 32.190 30.300 -0.669 0.000 1.208 91 R HN 0.372 nan 8.270 nan 0.000 0.477 92 V N -1.531 118.315 119.914 -0.113 0.000 2.841 92 V HA 0.569 4.686 4.120 -0.005 0.000 0.310 92 V C -0.707 175.550 176.094 0.272 0.000 1.090 92 V CA -1.303 61.088 62.300 0.151 0.000 0.930 92 V CB 2.003 33.901 31.823 0.125 0.000 1.014 92 V HN 0.466 nan 8.190 nan 0.000 0.425 93 K N 3.917 124.525 120.400 0.347 0.000 2.202 93 K HA 0.673 4.990 4.320 -0.005 0.000 0.264 93 K C -0.201 176.529 176.600 0.217 0.000 1.010 93 K CA -0.049 56.398 56.287 0.265 0.000 0.940 93 K CB 1.593 34.208 32.500 0.191 0.000 0.983 93 K HN 0.997 nan 8.250 nan 0.000 0.475 94 I N -2.316 118.391 120.570 0.227 0.000 3.195 94 I HA 0.562 4.729 4.170 -0.005 0.000 0.313 94 I C -1.273 175.035 176.117 0.318 0.000 1.237 94 I CA -1.187 60.276 61.300 0.270 0.000 0.963 94 I CB 2.600 40.781 38.000 0.303 0.000 1.278 94 I HN 0.491 nan 8.210 nan 0.000 0.460 95 K N 1.272 121.889 120.400 0.362 0.000 2.498 95 K HA 0.648 4.965 4.320 -0.005 0.000 0.254 95 K C -3.216 173.421 176.600 0.062 0.000 0.933 95 K CA -1.680 54.753 56.287 0.243 0.000 0.806 95 K CB 2.357 34.926 32.500 0.115 0.000 1.301 95 K HN 0.320 nan 8.250 nan 0.000 0.432 96 P HA 0.151 nan 4.420 nan 0.000 0.276 96 P C -0.103 176.967 177.300 -0.382 0.000 1.235 96 P CA -0.330 62.196 63.100 -0.957 0.000 0.772 96 P CB 0.982 32.282 31.700 -0.668 0.000 0.871 97 I N 1.297 121.677 120.570 -0.317 0.000 2.729 97 I HA 0.128 4.295 4.170 -0.005 0.000 0.256 97 I C 0.874 176.946 176.117 -0.074 0.000 1.115 97 I CA 1.058 62.298 61.300 -0.101 0.000 1.446 97 I CB 0.081 38.085 38.000 0.006 0.000 1.176 97 I HN 0.286 nan 8.210 nan 0.000 0.446 98 K N 0.608 120.964 120.400 -0.072 0.000 2.523 98 K HA 0.604 4.921 4.320 -0.005 0.000 0.257 98 K C -1.546 175.070 176.600 0.028 0.000 0.932 98 K CA -0.265 56.010 56.287 -0.019 0.000 0.812 98 K CB 2.288 34.789 32.500 0.002 0.000 1.326 98 K HN -0.048 nan 8.250 nan 0.000 0.433 99 I N 2.636 123.247 120.570 0.068 0.000 2.410 99 I HA 0.702 4.869 4.170 -0.005 0.000 0.286 99 I C -0.197 175.997 176.117 0.129 0.000 1.009 99 I CA -0.628 60.773 61.300 0.169 0.000 1.111 99 I CB 2.035 40.165 38.000 0.217 0.000 1.262 99 I HN 0.685 nan 8.210 nan 0.000 0.443 100 G N 4.846 113.717 108.800 0.119 0.000 2.616 100 G HA2 0.463 4.419 3.960 -0.005 0.000 0.294 100 G HA3 0.463 4.419 3.960 -0.005 0.000 0.294 100 G C -1.801 173.127 174.900 0.046 0.000 1.489 100 G CA -0.706 44.440 45.100 0.077 0.000 0.836 100 G HN 0.613 nan 8.290 nan 0.000 0.527 101 E N -0.078 120.144 120.200 0.037 0.000 2.195 101 E HA 0.751 5.098 4.350 -0.005 0.000 0.271 101 E C -0.315 176.281 176.600 -0.006 0.000 0.923 101 E CA -1.055 55.346 56.400 0.002 0.000 0.790 101 E CB 2.581 32.287 29.700 0.009 0.000 1.155 101 E HN 0.851 nan 8.360 nan 0.000 0.402 102 I N -0.458 120.102 120.570 -0.017 0.000 2.619 102 I HA 0.453 4.620 4.170 -0.005 0.000 0.292 102 I C -0.967 175.144 176.117 -0.010 0.000 1.100 102 I CA -1.196 60.095 61.300 -0.015 0.000 1.043 102 I CB 2.017 40.007 38.000 -0.017 0.000 1.239 102 I HN 0.337 nan 8.210 nan 0.000 0.420 103 N N 3.872 122.561 118.700 -0.019 0.000 2.412 103 N HA 0.016 4.753 4.740 -0.005 0.000 0.254 103 N C 0.089 175.602 175.510 0.005 0.000 1.232 103 N CA 0.268 53.310 53.050 -0.013 0.000 0.880 103 N CB 1.010 39.480 38.487 -0.029 0.000 1.076 103 N HN 0.774 nan 8.380 nan 0.000 0.458 104 F N 2.807 122.681 119.950 -0.126 0.000 2.270 104 F HA 0.038 4.563 4.527 -0.004 0.000 0.295 104 F C 1.941 177.621 175.800 -0.199 0.000 1.087 104 F CA 1.080 59.009 58.000 -0.119 0.000 1.365 104 F CB 0.139 39.092 39.000 -0.079 0.000 1.056 104 F HN 0.410 nan 8.300 nan 0.000 0.506 105 K N 0.411 120.684 120.400 -0.211 0.000 2.034 105 K HA -0.206 4.111 4.320 -0.005 0.000 0.214 105 K C -0.529 175.840 176.600 -0.385 0.000 1.051 105 K CA 2.342 58.418 56.287 -0.351 0.000 0.931 105 K CB -1.651 30.756 32.500 -0.155 0.000 0.715 105 K HN 0.240 nan 8.250 nan 0.000 0.446 106 P HA -0.148 nan 4.420 nan 0.000 0.222 106 P C 0.708 177.844 177.300 -0.274 0.000 1.142 106 P CA 1.138 64.106 63.100 -0.219 0.000 0.788 106 P CB 0.053 31.664 31.700 -0.148 0.000 0.767 107 L N -2.360 118.615 121.223 -0.413 0.000 2.477 107 L HA 0.071 4.408 4.340 -0.005 0.000 0.220 107 L C 2.160 178.748 176.870 -0.468 0.000 1.106 107 L CA 0.195 54.789 54.840 -0.411 0.000 0.851 107 L CB -0.558 41.235 42.059 -0.444 0.000 0.994 107 L HN -0.067 nan 8.230 nan 0.000 0.462 108 I N 0.950 121.151 120.570 -0.615 0.000 2.145 108 I HA -0.373 3.794 4.170 -0.005 0.000 0.244 108 I C 2.140 178.076 176.117 -0.300 0.000 1.075 108 I CA 1.513 62.498 61.300 -0.525 0.000 1.332 108 I CB -0.424 37.234 38.000 -0.570 0.000 1.033 108 I HN 0.419 nan 8.210 nan 0.000 0.410 109 N N 0.630 119.192 118.700 -0.230 0.000 2.223 109 N HA -0.157 4.580 4.740 -0.005 0.000 0.185 109 N C 1.282 176.713 175.510 -0.132 0.000 1.016 109 N CA 1.263 54.224 53.050 -0.148 0.000 0.863 109 N CB -0.351 38.068 38.487 -0.115 0.000 0.983 109 N HN 0.457 nan 8.380 nan 0.000 0.429 110 D N 0.131 120.441 120.400 -0.149 0.000 2.333 110 D HA 0.052 4.689 4.640 -0.005 0.000 0.208 110 D C 0.256 176.498 176.300 -0.096 0.000 0.984 110 D CA 0.073 54.005 54.000 -0.112 0.000 0.873 110 D CB 0.666 41.401 40.800 -0.109 0.000 0.935 110 D HN 0.210 nan 8.370 nan 0.000 0.521 111 L N 1.932 123.079 121.223 -0.126 0.000 2.369 111 L HA 0.111 4.448 4.340 -0.005 0.000 0.279 111 L C 1.819 178.637 176.870 -0.087 0.000 1.108 111 L CA -0.178 54.628 54.840 -0.058 0.000 0.852 111 L CB 1.354 43.380 42.059 -0.055 0.000 1.169 111 L HN -0.214 nan 8.230 nan 0.000 0.452 112 K N 3.594 123.998 120.400 0.008 0.000 2.097 112 K HA -0.195 4.122 4.320 -0.005 0.000 0.206 112 K C 1.916 178.502 176.600 -0.023 0.000 1.049 112 K CA 1.641 57.923 56.287 -0.008 0.000 0.933 112 K CB -0.024 32.492 32.500 0.026 0.000 0.717 112 K HN 0.671 nan 8.250 nan 0.000 0.442 113 F N 0.536 120.428 119.950 -0.097 0.000 2.365 113 F HA 0.085 4.608 4.527 -0.006 0.000 0.300 113 F C 0.605 176.200 175.800 -0.342 0.000 1.090 113 F CA 0.298 58.202 58.000 -0.159 0.000 1.408 113 F CB -0.343 38.583 39.000 -0.124 0.000 1.060 113 F HN -0.190 nan 8.300 nan 0.000 0.534 114 I N 2.159 122.116 120.570 -1.021 0.000 2.260 114 I HA 0.104 4.271 4.170 -0.005 0.000 0.297 114 I C 0.927 176.791 176.117 -0.422 0.000 1.143 114 I CA -0.336 60.393 61.300 -0.952 0.000 1.271 114 I CB 0.689 38.328 38.000 -0.602 0.000 1.461 114 I HN 0.013 nan 8.210 nan 0.000 0.530 115 K N 3.009 123.193 120.400 -0.361 0.000 1.984 115 K HA -0.054 4.263 4.320 -0.005 0.000 0.209 115 K C 1.037 177.723 176.600 0.142 0.000 1.046 115 K CA 1.181 57.474 56.287 0.010 0.000 0.934 115 K CB -0.095 32.486 32.500 0.134 0.000 0.717 115 K HN 0.355 nan 8.250 nan 0.000 0.438 116 N N 1.485 120.401 118.700 0.361 0.000 2.521 116 N HA -0.000 4.737 4.740 -0.005 0.000 0.236 116 N C 0.044 175.697 175.510 0.239 0.000 1.067 116 N CA 0.095 53.281 53.050 0.226 0.000 0.939 116 N CB 0.552 39.133 38.487 0.157 0.000 1.201 116 N HN -0.024 nan 8.380 nan 0.000 0.511 117 K N 2.714 123.206 120.400 0.153 0.000 2.097 117 K HA -0.157 4.160 4.320 -0.005 0.000 0.206 117 K C 1.563 178.306 176.600 0.237 0.000 1.049 117 K CA 0.866 57.247 56.287 0.157 0.000 0.933 117 K CB 0.038 32.573 32.500 0.059 0.000 0.717 117 K HN 0.528 nan 8.250 nan 0.000 0.442 118 K N 1.292 121.789 120.400 0.163 0.000 1.991 118 K HA -0.137 4.180 4.320 -0.005 0.000 0.212 118 K C 0.595 177.289 176.600 0.157 0.000 1.049 118 K CA 1.395 57.768 56.287 0.142 0.000 0.932 118 K CB 0.116 32.662 32.500 0.077 0.000 0.717 118 K HN 0.023 nan 8.250 nan 0.000 0.441 119 R N 1.182 121.746 120.500 0.106 0.000 3.463 119 R HA 0.087 4.424 4.340 -0.005 0.000 0.303 119 R C 0.912 177.229 176.300 0.028 0.000 1.370 119 R CA -0.409 55.688 56.100 -0.004 0.000 1.524 119 R CB 0.149 30.418 30.300 -0.051 0.000 1.389 119 R HN 0.499 nan 8.270 nan 0.000 0.640 120 W N 0.703 122.071 121.300 0.113 0.000 2.392 120 W HA -0.179 4.479 4.660 -0.003 0.000 0.279 120 W C 1.160 177.843 176.519 0.272 0.000 1.225 120 W CA 1.141 58.628 57.345 0.237 0.000 1.233 120 W CB -1.053 28.540 29.460 0.221 0.000 1.122 120 W HN 0.238 nan 8.180 nan 0.000 0.561 121 S N 1.567 116.915 115.700 -0.586 0.000 2.423 121 S HA -0.369 4.097 4.470 -0.005 0.000 0.238 121 S C 1.971 176.600 174.600 0.049 0.000 1.028 121 S CA 1.926 59.855 58.200 -0.451 0.000 1.000 121 S CB -1.165 61.718 63.200 -0.529 0.000 0.797 121 S HN 0.447 nan 8.310 nan 0.000 0.487 122 M N 1.405 120.978 119.600 -0.045 0.000 2.143 122 M HA -0.213 4.263 4.480 -0.005 0.000 0.258 122 M C 1.772 178.032 176.300 -0.067 0.000 1.071 122 M CA 1.973 57.197 55.300 -0.126 0.000 1.088 122 M CB -0.452 31.947 32.600 -0.335 0.000 1.360 122 M HN 0.400 nan 8.290 nan 0.000 0.404 123 H N -1.342 117.908 119.070 0.300 0.000 2.551 123 H HA 0.030 4.583 4.556 -0.005 0.000 0.266 123 H C 1.039 176.463 175.328 0.160 0.000 0.977 123 H CA 0.967 57.170 56.048 0.258 0.000 1.163 123 H CB 0.013 29.943 29.762 0.281 0.000 1.381 123 H HN 0.464 nan 8.280 nan 0.000 0.581 124 F N -0.761 119.326 119.950 0.228 0.000 2.717 124 F HA 0.098 4.622 4.527 -0.006 0.000 0.297 124 F C 0.750 176.597 175.800 0.079 0.000 1.113 124 F CA -0.615 57.450 58.000 0.110 0.000 1.319 124 F CB 0.074 39.093 39.000 0.030 0.000 1.097 124 F HN -0.124 nan 8.300 nan 0.000 0.595 125 F N 1.529 121.566 119.950 0.145 0.000 2.593 125 F HA 0.319 4.842 4.527 -0.006 0.000 0.393 125 F C 1.323 177.165 175.800 0.071 0.000 1.037 125 F CA 0.545 58.587 58.000 0.070 0.000 1.195 125 F CB 0.109 39.120 39.000 0.017 0.000 1.034 125 F HN 0.245 nan 8.300 nan 0.000 0.552 126 G N 4.079 112.723 108.800 -0.261 0.000 2.225 126 G HA2 -0.279 3.677 3.960 -0.005 0.000 0.267 126 G HA3 -0.279 3.677 3.960 -0.005 0.000 0.267 126 G C 0.054 175.024 174.900 0.116 0.000 1.024 126 G CA 0.022 45.111 45.100 -0.018 0.000 0.784 126 G HN 0.547 nan 8.290 nan 0.000 0.507 127 K N -0.780 119.614 120.400 -0.011 0.000 2.259 127 K HA 0.718 5.035 4.320 -0.005 0.000 0.252 127 K C 1.008 177.454 176.600 -0.256 0.000 0.936 127 K CA -0.081 56.091 56.287 -0.192 0.000 0.810 127 K CB 1.868 34.306 32.500 -0.103 0.000 1.143 127 K HN 0.262 nan 8.250 nan 0.000 0.427 128 A N 2.914 125.429 122.820 -0.509 0.000 1.924 128 A HA 0.160 4.477 4.320 -0.005 0.000 0.211 128 A C 0.712 178.325 177.584 0.049 0.000 1.198 128 A CA 0.780 52.726 52.037 -0.151 0.000 0.657 128 A CB 0.082 18.991 19.000 -0.152 0.000 0.852 128 A HN 0.774 nan 8.150 nan 0.000 0.454 129 M N -1.437 118.121 119.600 -0.071 0.000 2.603 129 M HA 0.646 5.123 4.480 -0.005 0.000 0.275 129 M C -1.530 174.755 176.300 -0.025 0.000 1.226 129 M CA -0.957 54.308 55.300 -0.059 0.000 0.870 129 M CB 1.905 34.475 32.600 -0.049 0.000 1.716 129 M HN 0.284 nan 8.290 nan 0.000 0.482 130 R N 0.075 120.577 120.500 0.003 0.000 2.707 130 R HA 0.563 4.900 4.340 -0.005 0.000 0.272 130 R C -1.443 174.875 176.300 0.029 0.000 1.011 130 R CA -0.837 55.292 56.100 0.048 0.000 0.893 130 R CB 2.082 32.300 30.300 -0.137 0.000 1.233 130 R HN 0.866 nan 8.270 nan 0.000 0.464 131 E N 2.376 122.516 120.200 -0.101 0.000 2.413 131 E HA 0.106 4.453 4.350 -0.005 0.000 0.263 131 E C -0.931 175.437 176.600 -0.386 0.000 1.015 131 E CA -0.263 55.846 56.400 -0.485 0.000 0.916 131 E CB 0.726 30.051 29.700 -0.624 0.000 0.947 131 E HN 0.431 nan 8.360 nan 0.000 0.440 132 L N 6.104 127.110 121.223 -0.361 0.000 2.329 132 L HA 0.460 4.797 4.340 -0.005 0.000 0.279 132 L C -2.145 174.644 176.870 -0.134 0.000 1.014 132 L CA -2.453 52.217 54.840 -0.282 0.000 0.814 132 L CB 1.789 43.729 42.059 -0.198 0.000 1.257 132 L HN 0.539 nan 8.230 nan 0.000 0.424 133 P HA 0.058 nan 4.420 nan 0.000 0.275 133 P C 0.315 177.590 177.300 -0.042 0.000 1.228 133 P CA -0.278 62.804 63.100 -0.029 0.000 0.786 133 P CB 0.924 32.627 31.700 0.005 0.000 0.927 134 E N 2.345 122.525 120.200 -0.033 0.000 2.114 134 E HA -0.299 4.048 4.350 -0.005 0.000 0.199 134 E C 1.270 177.787 176.600 -0.138 0.000 1.008 134 E CA 1.978 58.280 56.400 -0.164 0.000 0.810 134 E CB -0.093 29.594 29.700 -0.021 0.000 0.739 134 E HN 0.523 nan 8.360 nan 0.000 0.456 135 E N 0.376 120.539 120.200 -0.061 0.000 2.038 135 E HA -0.241 4.106 4.350 -0.005 0.000 0.195 135 E C 1.933 178.501 176.600 -0.053 0.000 1.000 135 E CA 1.429 57.800 56.400 -0.049 0.000 0.803 135 E CB -0.325 29.360 29.700 -0.025 0.000 0.750 135 E HN 0.333 nan 8.360 nan 0.000 0.448 136 D N 0.311 120.700 120.400 -0.019 0.000 2.104 136 D HA -0.196 4.441 4.640 -0.005 0.000 0.194 136 D C 1.746 178.024 176.300 -0.035 0.000 0.994 136 D CA 1.075 55.084 54.000 0.016 0.000 0.830 136 D CB -0.522 40.341 40.800 0.104 0.000 0.959 136 D HN 0.222 nan 8.370 nan 0.000 0.452 137 Y N 1.885 122.057 120.300 -0.213 0.000 2.097 137 Y HA -0.240 4.307 4.550 -0.004 0.000 0.282 137 Y C 1.950 177.717 175.900 -0.221 0.000 1.152 137 Y CA 1.646 59.577 58.100 -0.281 0.000 1.136 137 Y CB -0.003 38.059 38.460 -0.664 0.000 0.975 137 Y HN -0.217 nan 8.280 nan 0.000 0.498 138 K N 0.100 120.330 120.400 -0.283 0.000 2.063 138 K HA -0.202 4.115 4.320 -0.005 0.000 0.208 138 K C 2.104 178.560 176.600 -0.240 0.000 1.048 138 K CA 1.510 57.638 56.287 -0.266 0.000 0.928 138 K CB -1.141 31.286 32.500 -0.122 0.000 0.713 138 K HN 0.406 nan 8.250 nan 0.000 0.442 139 L N 1.636 122.757 121.223 -0.170 0.000 2.013 139 L HA -0.170 4.167 4.340 -0.005 0.000 0.212 139 L C 2.116 178.893 176.870 -0.154 0.000 1.073 139 L CA 1.599 56.361 54.840 -0.130 0.000 0.753 139 L CB -0.576 41.431 42.059 -0.088 0.000 0.890 139 L HN 0.103 nan 8.230 nan 0.000 0.432 140 I N -0.552 119.906 120.570 -0.186 0.000 2.252 140 I HA -0.266 3.901 4.170 -0.005 0.000 0.245 140 I C 2.575 178.549 176.117 -0.237 0.000 1.102 140 I CA 1.555 62.752 61.300 -0.172 0.000 1.385 140 I CB -0.467 37.451 38.000 -0.136 0.000 1.064 140 I HN 0.446 nan 8.210 nan 0.000 0.414 141 E N 1.292 121.242 120.200 -0.417 0.000 2.070 141 E HA -0.302 4.045 4.350 -0.005 0.000 0.197 141 E C 2.099 178.581 176.600 -0.197 0.000 1.004 141 E CA 1.609 57.781 56.400 -0.381 0.000 0.805 141 E CB 0.148 29.525 29.700 -0.538 0.000 0.744 141 E HN 0.239 nan 8.360 nan 0.000 0.451 142 K N 0.372 120.669 120.400 -0.171 0.000 2.002 142 K HA -0.087 4.230 4.320 -0.005 0.000 0.209 142 K C 2.066 178.615 176.600 -0.085 0.000 1.048 142 K CA 1.183 57.406 56.287 -0.107 0.000 0.930 142 K CB -0.299 32.145 32.500 -0.094 0.000 0.714 142 K HN 0.149 nan 8.250 nan 0.000 0.438 143 L N 0.142 121.311 121.223 -0.090 0.000 2.353 143 L HA -0.126 4.211 4.340 -0.005 0.000 0.220 143 L C 1.607 178.443 176.870 -0.056 0.000 1.133 143 L CA 0.355 55.154 54.840 -0.069 0.000 0.798 143 L CB -0.179 41.838 42.059 -0.071 0.000 0.922 143 L HN 0.133 nan 8.230 nan 0.000 0.445 144 L N -0.722 120.461 121.223 -0.066 0.000 2.667 144 L HA 0.234 4.571 4.340 -0.005 0.000 0.232 144 L C 0.550 177.399 176.870 -0.036 0.000 1.138 144 L CA 0.083 54.896 54.840 -0.046 0.000 0.921 144 L CB 0.074 42.103 42.059 -0.051 0.000 1.180 144 L HN 0.006 nan 8.230 nan 0.000 0.487 145 L N 0.000 121.198 121.223 -0.042 0.000 2.949 145 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 145 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 145 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502