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 1yit_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.171 176.300 -0.216 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.161 0.000 1.302 2 H N 1.515 120.558 119.070 -0.045 0.000 2.621 2 H HA 0.853 5.409 4.556 -0.000 0.000 0.360 2 H C -0.044 175.277 175.328 -0.013 0.000 1.163 2 H CA -0.728 55.328 56.048 0.013 0.000 1.194 2 H CB 1.994 31.808 29.762 0.087 0.000 1.649 2 H HN 0.748 nan 8.280 nan 0.000 0.532 3 A N 3.341 126.260 122.820 0.165 0.000 2.260 3 A HA 0.354 4.674 4.320 -0.000 0.000 0.308 3 A C -0.691 176.939 177.584 0.076 0.000 1.254 3 A CA -0.508 51.569 52.037 0.066 0.000 0.874 3 A CB 0.100 19.118 19.000 0.030 0.000 1.153 3 A HN 0.553 nan 8.150 nan 0.000 0.527 4 L N 3.738 124.991 121.223 0.049 0.000 2.282 4 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 4 L C -1.062 175.835 176.870 0.046 0.000 1.033 4 L CA -0.597 54.280 54.840 0.060 0.000 0.807 4 L CB 1.742 43.816 42.059 0.024 0.000 1.209 4 L HN 0.459 nan 8.230 nan 0.000 0.423 5 V N 3.912 123.857 119.914 0.051 0.000 2.482 5 V HA 0.213 4.333 4.120 -0.000 0.000 0.295 5 V C -0.140 175.999 176.094 0.074 0.000 1.026 5 V CA -0.706 61.627 62.300 0.054 0.000 0.856 5 V CB 1.749 33.587 31.823 0.026 0.000 1.001 5 V HN 0.773 nan 8.190 nan 0.000 0.424 6 Q N 4.052 123.906 119.800 0.090 0.000 2.297 6 Q HA 0.401 4.741 4.340 -0.000 0.000 0.267 6 Q C -0.194 175.870 176.000 0.106 0.000 1.006 6 Q CA 0.165 56.026 55.803 0.097 0.000 0.896 6 Q CB 0.941 29.723 28.738 0.074 0.000 1.186 6 Q HN 0.806 nan 8.270 nan 0.000 0.392 7 L N 3.023 124.314 121.223 0.114 0.000 2.781 7 L HA 0.361 4.701 4.340 -0.000 0.000 0.245 7 L C 0.273 177.221 176.870 0.130 0.000 1.118 7 L CA -0.066 54.844 54.840 0.117 0.000 0.918 7 L CB 0.452 42.545 42.059 0.057 0.000 1.246 7 L HN 0.573 nan 8.230 nan 0.000 0.526 8 R N 0.019 120.613 120.500 0.155 0.000 2.599 8 R HA 0.488 4.828 4.340 -0.000 0.000 0.295 8 R C 0.121 176.511 176.300 0.150 0.000 0.963 8 R CA -0.546 55.663 56.100 0.181 0.000 0.883 8 R CB 1.874 32.347 30.300 0.289 0.000 1.171 8 R HN -0.026 nan 8.270 nan 0.000 0.450 9 G N 0.690 109.551 108.800 0.102 0.000 2.699 9 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.246 9 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.246 9 G C 0.770 175.672 174.900 0.003 0.000 1.219 9 G CA -0.231 44.898 45.100 0.048 0.000 0.866 9 G HN 0.869 nan 8.290 nan 0.000 0.572 10 E N -1.047 119.135 120.200 -0.031 0.000 2.107 10 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 10 E C 0.766 177.318 176.600 -0.080 0.000 0.982 10 E CA 0.163 56.514 56.400 -0.081 0.000 0.809 10 E CB -0.216 29.446 29.700 -0.063 0.000 0.756 10 E HN 0.141 nan 8.360 nan 0.000 0.459 11 V N 3.398 123.288 119.914 -0.040 0.000 2.584 11 V HA -0.142 3.978 4.120 -0.000 0.000 0.303 11 V C 0.340 176.408 176.094 -0.043 0.000 1.035 11 V CA 0.876 63.154 62.300 -0.036 0.000 1.172 11 V CB -0.217 31.596 31.823 -0.016 0.000 0.896 11 V HN 0.526 nan 8.190 nan 0.000 0.486 12 N N 0.670 119.331 118.700 -0.066 0.000 2.936 12 N HA -0.201 4.539 4.740 -0.000 0.000 0.236 12 N C 0.087 175.510 175.510 -0.145 0.000 0.930 12 N CA 1.677 54.676 53.050 -0.085 0.000 0.966 12 N CB -0.828 37.635 38.487 -0.039 0.000 1.090 12 N HN 0.918 nan 8.380 nan 0.000 0.592 13 M N 0.764 120.254 119.600 -0.184 0.000 2.216 13 M HA 0.284 4.764 4.480 -0.000 0.000 0.356 13 M C 0.262 176.391 176.300 -0.286 0.000 1.205 13 M CA -0.321 54.782 55.300 -0.328 0.000 1.122 13 M CB 0.808 33.014 32.600 -0.656 0.000 1.571 13 M HN -0.026 nan 8.290 nan 0.000 0.464 14 H N 3.326 122.301 119.070 -0.159 0.000 3.152 14 H HA -0.051 4.505 4.556 -0.000 0.000 0.319 14 H C 0.792 176.044 175.328 -0.127 0.000 0.994 14 H CA 0.979 56.968 56.048 -0.098 0.000 1.370 14 H CB 0.517 30.251 29.762 -0.047 0.000 1.322 14 H HN 0.874 nan 8.280 nan 0.000 0.590 15 T N 2.181 116.758 114.554 0.038 0.000 2.746 15 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 15 T C 1.559 176.249 174.700 -0.017 0.000 1.039 15 T CA 1.562 63.655 62.100 -0.013 0.000 1.142 15 T CB -0.109 68.757 68.868 -0.003 0.000 0.866 15 T HN 0.715 nan 8.240 nan 0.000 0.444 16 D N 1.145 121.550 120.400 0.008 0.000 2.263 16 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 16 D C 1.872 178.155 176.300 -0.029 0.000 0.971 16 D CA 0.737 54.727 54.000 -0.015 0.000 0.867 16 D CB -0.578 40.209 40.800 -0.020 0.000 0.929 16 D HN 0.415 nan 8.370 nan 0.000 0.492 17 I N -0.166 120.386 120.570 -0.029 0.000 2.400 17 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 17 I C 2.765 178.811 176.117 -0.119 0.000 1.109 17 I CA 0.532 61.794 61.300 -0.063 0.000 1.425 17 I CB -0.308 37.637 38.000 -0.092 0.000 1.094 17 I HN 0.022 nan 8.210 nan 0.000 0.425 18 Q N 0.998 120.709 119.800 -0.149 0.000 2.084 18 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 18 Q C 1.647 177.572 176.000 -0.126 0.000 0.978 18 Q CA 1.719 57.425 55.803 -0.161 0.000 0.844 18 Q CB 0.115 28.763 28.738 -0.151 0.000 0.898 18 Q HN 0.423 nan 8.270 nan 0.000 0.426 19 D N -0.501 119.846 120.400 -0.090 0.000 2.144 19 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 19 D C 1.773 178.027 176.300 -0.076 0.000 0.984 19 D CA 1.605 55.561 54.000 -0.074 0.000 0.834 19 D CB -0.194 40.579 40.800 -0.046 0.000 0.955 19 D HN 0.289 nan 8.370 nan 0.000 0.465 20 T N 1.411 115.925 114.554 -0.067 0.000 2.708 20 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 20 T C 2.269 176.928 174.700 -0.068 0.000 1.037 20 T CA 0.446 62.516 62.100 -0.050 0.000 1.146 20 T CB -0.316 68.533 68.868 -0.032 0.000 0.865 20 T HN 0.131 nan 8.240 nan 0.000 0.435 21 L N 0.620 121.785 121.223 -0.096 0.000 2.081 21 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 21 L C 2.719 179.466 176.870 -0.205 0.000 1.080 21 L CA 1.535 56.303 54.840 -0.120 0.000 0.754 21 L CB -0.513 41.467 42.059 -0.133 0.000 0.893 21 L HN 0.367 nan 8.230 nan 0.000 0.433 22 E N -0.488 119.557 120.200 -0.258 0.000 2.107 22 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 22 E C 2.308 178.794 176.600 -0.191 0.000 0.982 22 E CA 0.929 57.081 56.400 -0.414 0.000 0.809 22 E CB 0.005 29.526 29.700 -0.297 0.000 0.756 22 E HN 0.473 nan 8.360 nan 0.000 0.459 23 M N 0.154 119.702 119.600 -0.086 0.000 2.296 23 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 23 M C 1.174 177.484 176.300 0.017 0.000 1.064 23 M CA 0.971 56.263 55.300 -0.014 0.000 1.109 23 M CB 0.132 32.729 32.600 -0.005 0.000 1.396 23 M HN 0.062 nan 8.290 nan 0.000 0.430 24 L N 1.070 122.289 121.223 -0.008 0.000 2.805 24 L HA 0.133 4.472 4.340 -0.000 0.000 0.237 24 L C 0.059 176.924 176.870 -0.009 0.000 1.252 24 L CA -0.336 54.515 54.840 0.019 0.000 1.064 24 L CB -0.760 41.304 42.059 0.009 0.000 1.361 24 L HN 0.397 nan 8.230 nan 0.000 0.474 25 N N 1.406 120.105 118.700 -0.002 0.000 2.678 25 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 25 N C 0.022 175.563 175.510 0.052 0.000 1.119 25 N CA 1.189 54.281 53.050 0.070 0.000 0.718 25 N CB -1.179 37.368 38.487 0.099 0.000 1.060 25 N HN 0.603 nan 8.380 nan 0.000 0.552 26 I N -2.219 118.266 120.570 -0.143 0.000 2.362 26 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 26 I C 0.332 176.245 176.117 -0.340 0.000 0.994 26 I CA -0.606 60.656 61.300 -0.063 0.000 1.158 26 I CB 1.177 39.167 38.000 -0.016 0.000 1.315 26 I HN -0.108 nan 8.210 nan 0.000 0.451 27 H N 4.466 123.437 119.070 -0.165 0.000 2.893 27 H HA 0.431 4.987 4.556 -0.000 0.000 0.270 27 H C -0.535 174.390 175.328 -0.673 0.000 1.095 27 H CA -0.123 55.682 56.048 -0.405 0.000 1.186 27 H CB 0.286 29.753 29.762 -0.492 0.000 1.562 27 H HN 0.579 nan 8.280 nan 0.000 0.536 28 H N -0.983 117.919 119.070 -0.281 0.000 2.949 28 H HA 0.305 4.861 4.556 -0.000 0.000 0.356 28 H C -0.352 174.821 175.328 -0.259 0.000 1.212 28 H CA -0.981 54.827 56.048 -0.400 0.000 1.136 28 H CB 1.262 30.555 29.762 -0.782 0.000 1.869 28 H HN -0.141 nan 8.280 nan 0.000 0.556 29 V N 2.139 122.056 119.914 0.006 0.000 2.811 29 V HA -0.042 4.078 4.120 -0.000 0.000 0.302 29 V C 0.721 176.870 176.094 0.090 0.000 1.063 29 V CA 0.178 62.505 62.300 0.045 0.000 1.088 29 V CB 0.330 32.180 31.823 0.044 0.000 0.982 29 V HN 0.874 nan 8.190 nan 0.000 0.485 30 N N 0.532 119.308 118.700 0.128 0.000 2.936 30 N HA -0.190 4.550 4.740 -0.000 0.000 0.236 30 N C 0.253 175.910 175.510 0.244 0.000 0.930 30 N CA 1.195 54.340 53.050 0.159 0.000 0.966 30 N CB -1.333 37.228 38.487 0.124 0.000 1.090 30 N HN 0.894 nan 8.380 nan 0.000 0.592 31 H N -0.336 118.778 119.070 0.074 0.000 2.652 31 H HA 0.373 4.929 4.556 -0.000 0.000 0.349 31 H C 0.186 175.539 175.328 0.042 0.000 1.099 31 H CA 0.062 56.151 56.048 0.067 0.000 1.417 31 H CB 1.385 31.203 29.762 0.094 0.000 1.457 31 H HN 0.270 nan 8.280 nan 0.000 0.568 32 C N 3.387 122.738 119.300 0.085 0.000 2.507 32 C HA 0.533 4.993 4.460 -0.000 0.000 0.319 32 C C 0.103 175.100 174.990 0.012 0.000 1.208 32 C CA -0.148 58.895 59.018 0.042 0.000 1.619 32 C CB 1.377 29.127 27.740 0.017 0.000 2.230 32 C HN 0.852 nan 8.230 nan 0.000 0.492 33 T N 4.603 119.161 114.554 0.006 0.000 2.906 33 T HA 0.611 4.960 4.350 -0.000 0.000 0.295 33 T C -1.394 173.284 174.700 -0.037 0.000 1.061 33 T CA -0.495 61.594 62.100 -0.018 0.000 1.000 33 T CB 0.996 69.854 68.868 -0.015 0.000 1.103 33 T HN 0.681 nan 8.240 nan 0.000 0.486 34 L N 3.878 125.064 121.223 -0.061 0.000 2.277 34 L HA 0.650 4.989 4.340 -0.000 0.000 0.284 34 L C -0.115 176.665 176.870 -0.150 0.000 1.028 34 L CA -1.036 53.756 54.840 -0.080 0.000 0.835 34 L CB 1.278 43.293 42.059 -0.073 0.000 1.215 34 L HN 0.329 nan 8.230 nan 0.000 0.425 35 V N 6.061 125.860 119.914 -0.192 0.000 2.483 35 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 35 V C -2.173 173.692 176.094 -0.381 0.000 1.035 35 V CA -2.042 60.014 62.300 -0.408 0.000 0.896 35 V CB 2.469 34.014 31.823 -0.462 0.000 0.986 35 V HN 0.450 nan 8.190 nan 0.000 0.447 36 P HA 0.256 nan 4.420 nan 0.000 0.274 36 P C -1.175 176.028 177.300 -0.162 0.000 1.256 36 P CA -0.190 62.769 63.100 -0.235 0.000 0.795 36 P CB 0.437 32.089 31.700 -0.079 0.000 1.038 37 E N 0.381 120.528 120.200 -0.090 0.000 2.063 37 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 37 E C -0.638 175.989 176.600 0.045 0.000 0.919 37 E CA -0.214 56.157 56.400 -0.047 0.000 0.756 37 E CB 0.581 30.188 29.700 -0.154 0.000 1.120 37 E HN 0.352 nan 8.360 nan 0.000 0.414 38 T N 1.117 115.748 114.554 0.129 0.000 2.887 38 T HA 0.115 4.465 4.350 -0.000 0.000 0.292 38 T C 0.500 175.237 174.700 0.062 0.000 1.087 38 T CA -0.805 61.353 62.100 0.096 0.000 1.009 38 T CB 1.621 70.559 68.868 0.116 0.000 1.203 38 T HN 0.228 nan 8.240 nan 0.000 0.518 39 D N 1.128 121.539 120.400 0.019 0.000 2.092 39 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 39 D C 2.233 178.527 176.300 -0.011 0.000 0.994 39 D CA 1.609 55.612 54.000 0.004 0.000 0.828 39 D CB -0.428 40.366 40.800 -0.010 0.000 0.963 39 D HN 0.585 nan 8.370 nan 0.000 0.450 40 A N 0.100 122.886 122.820 -0.058 0.000 1.883 40 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 40 A C 2.206 179.731 177.584 -0.098 0.000 1.186 40 A CA 1.266 53.230 52.037 -0.123 0.000 0.624 40 A CB -1.213 17.646 19.000 -0.235 0.000 0.822 40 A HN 0.339 nan 8.150 nan 0.000 0.444 41 Y N -0.782 119.498 120.300 -0.033 0.000 2.314 41 Y HA -0.138 4.412 4.550 -0.000 0.000 0.293 41 Y C 2.764 178.628 175.900 -0.059 0.000 1.129 41 Y CA 1.148 59.222 58.100 -0.043 0.000 1.201 41 Y CB -0.022 38.414 38.460 -0.039 0.000 0.999 41 Y HN 0.238 nan 8.280 nan 0.000 0.541 42 R N -0.553 120.013 120.500 0.110 0.000 2.115 42 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 42 R C 2.567 178.865 176.300 -0.003 0.000 1.100 42 R CA 0.937 57.056 56.100 0.031 0.000 0.980 42 R CB -0.619 29.704 30.300 0.039 0.000 0.875 42 R HN 0.344 nan 8.270 nan 0.000 0.445 43 G N 0.779 109.582 108.800 0.005 0.000 2.442 43 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 43 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 43 G C 1.398 176.290 174.900 -0.013 0.000 1.141 43 G CA 0.687 45.781 45.100 -0.010 0.000 0.763 43 G HN 0.157 nan 8.290 nan 0.000 0.554 44 M N 0.428 120.028 119.600 0.001 0.000 2.098 44 M HA -0.033 4.447 4.480 -0.000 0.000 0.262 44 M C 2.831 179.111 176.300 -0.033 0.000 1.072 44 M CA 1.442 56.744 55.300 0.003 0.000 1.133 44 M CB -0.379 32.252 32.600 0.053 0.000 1.344 44 M HN 0.185 nan 8.290 nan 0.000 0.414 45 V N -1.585 118.277 119.914 -0.087 0.000 2.594 45 V HA -0.142 3.978 4.120 -0.000 0.000 0.253 45 V C 2.324 178.287 176.094 -0.218 0.000 1.069 45 V CA 1.659 63.816 62.300 -0.237 0.000 1.082 45 V CB -1.938 29.583 31.823 -0.504 0.000 0.680 45 V HN 0.406 nan 8.190 nan 0.000 0.469 46 A N 0.499 123.247 122.820 -0.121 0.000 1.898 46 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 46 A C 2.402 179.991 177.584 0.009 0.000 1.181 46 A CA 1.916 53.927 52.037 -0.044 0.000 0.620 46 A CB -0.537 18.453 19.000 -0.017 0.000 0.819 46 A HN 0.564 nan 8.150 nan 0.000 0.442 47 K N -0.423 119.983 120.400 0.009 0.000 2.211 47 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 47 K C 1.222 177.882 176.600 0.100 0.000 1.050 47 K CA 1.225 57.537 56.287 0.042 0.000 0.945 47 K CB -0.034 32.476 32.500 0.017 0.000 0.732 47 K HN 0.262 nan 8.250 nan 0.000 0.451 48 V N 1.609 121.574 119.914 0.084 0.000 3.506 48 V HA -0.116 4.004 4.120 -0.000 0.000 0.263 48 V C 1.851 178.075 176.094 0.216 0.000 1.203 48 V CA 0.524 62.920 62.300 0.161 0.000 1.133 48 V CB -0.298 31.570 31.823 0.074 0.000 0.802 48 V HN 0.465 nan 8.190 nan 0.000 0.459 49 N N 1.753 120.538 118.700 0.143 0.000 2.165 49 N HA -0.288 4.452 4.740 -0.000 0.000 0.198 49 N C 1.184 176.763 175.510 0.115 0.000 0.999 49 N CA 2.347 55.507 53.050 0.184 0.000 0.893 49 N CB -0.042 38.537 38.487 0.153 0.000 1.025 49 N HN 0.546 nan 8.380 nan 0.000 0.456 50 D N -1.397 119.002 120.400 -0.002 0.000 2.349 50 D HA -0.033 4.606 4.640 -0.000 0.000 0.215 50 D C 0.347 176.295 176.300 -0.586 0.000 1.016 50 D CA 0.444 54.247 54.000 -0.328 0.000 0.870 50 D CB -0.089 40.397 40.800 -0.525 0.000 0.917 50 D HN 0.401 nan 8.370 nan 0.000 0.524 51 F N 0.255 120.230 119.950 0.041 0.000 2.724 51 F HA 0.260 4.787 4.527 -0.000 0.000 0.310 51 F C 0.330 176.152 175.800 0.036 0.000 1.107 51 F CA -0.394 57.622 58.000 0.026 0.000 1.218 51 F CB 0.893 39.904 39.000 0.019 0.000 1.042 51 F HN -0.306 nan 8.300 nan 0.000 0.540 52 V N -0.050 119.973 119.914 0.182 0.000 3.167 52 V HA 0.891 5.011 4.120 -0.000 0.000 0.310 52 V C -1.326 174.845 176.094 0.129 0.000 1.207 52 V CA -1.034 61.363 62.300 0.161 0.000 1.059 52 V CB 2.294 34.230 31.823 0.188 0.000 1.079 52 V HN -0.028 nan 8.190 nan 0.000 0.446 53 A N 2.832 125.695 122.820 0.073 0.000 2.357 53 A HA 0.881 5.201 4.320 -0.000 0.000 0.295 53 A C -1.158 176.342 177.584 -0.140 0.000 1.121 53 A CA -0.363 51.599 52.037 -0.125 0.000 0.742 53 A CB 0.810 19.670 19.000 -0.233 0.000 1.181 53 A HN 1.311 nan 8.150 nan 0.000 0.454 54 F N 0.806 120.595 119.950 -0.269 0.000 2.603 54 F HA 0.987 5.514 4.527 -0.000 0.000 0.317 54 F C 0.168 175.803 175.800 -0.275 0.000 1.066 54 F CA -0.464 57.394 58.000 -0.237 0.000 0.941 54 F CB 1.567 40.464 39.000 -0.171 0.000 1.291 54 F HN 1.111 nan 8.300 nan 0.000 0.472 55 G N 0.578 109.329 108.800 -0.082 0.000 2.328 55 G HA2 0.351 4.311 3.960 -0.000 0.000 0.295 55 G HA3 0.351 4.311 3.960 -0.000 0.000 0.295 55 G C -2.394 172.634 174.900 0.214 0.000 1.413 55 G CA -0.963 44.072 45.100 -0.109 0.000 0.817 55 G HN 1.052 nan 8.290 nan 0.000 0.546 56 E N 1.307 121.708 120.200 0.335 0.000 2.130 56 E HA 0.500 4.850 4.350 -0.000 0.000 0.284 56 E C -2.135 174.528 176.600 0.106 0.000 1.018 56 E CA -1.886 54.665 56.400 0.253 0.000 0.817 56 E CB 1.636 31.458 29.700 0.204 0.000 1.078 56 E HN 0.259 nan 8.360 nan 0.000 0.396 57 P HA 0.025 nan 4.420 nan 0.000 0.276 57 P C -0.552 176.765 177.300 0.028 0.000 1.244 57 P CA -0.475 62.646 63.100 0.035 0.000 0.801 57 P CB 1.293 33.005 31.700 0.020 0.000 1.006 58 S N 0.554 116.269 115.700 0.026 0.000 2.580 58 S HA 0.047 4.517 4.470 -0.000 0.000 0.274 58 S C 1.458 176.074 174.600 0.026 0.000 1.329 58 S CA -0.160 58.057 58.200 0.028 0.000 1.036 58 S CB 0.997 64.214 63.200 0.028 0.000 0.919 58 S HN 0.494 nan 8.310 nan 0.000 0.515 59 Q N 1.488 121.310 119.800 0.036 0.000 2.062 59 Q HA -0.279 4.061 4.340 -0.000 0.000 0.209 59 Q C 1.970 177.992 176.000 0.038 0.000 0.996 59 Q CA 2.670 58.502 55.803 0.047 0.000 0.859 59 Q CB -0.624 28.164 28.738 0.084 0.000 0.920 59 Q HN 0.967 nan 8.270 nan 0.000 0.415 60 E N -1.296 118.925 120.200 0.036 0.000 2.049 60 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 60 E C 1.797 178.409 176.600 0.019 0.000 1.007 60 E CA 2.001 58.418 56.400 0.028 0.000 0.809 60 E CB -0.285 29.429 29.700 0.025 0.000 0.749 60 E HN 0.514 nan 8.360 nan 0.000 0.450 61 T N 1.422 115.986 114.554 0.017 0.000 2.708 61 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 61 T C 1.755 176.459 174.700 0.006 0.000 1.037 61 T CA 1.253 63.360 62.100 0.012 0.000 1.146 61 T CB -0.367 68.509 68.868 0.014 0.000 0.865 61 T HN 0.155 nan 8.240 nan 0.000 0.435 62 L N 1.475 122.702 121.223 0.006 0.000 2.079 62 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 62 L C 2.211 179.077 176.870 -0.005 0.000 1.081 62 L CA 1.796 56.633 54.840 -0.004 0.000 0.752 62 L CB -0.783 41.271 42.059 -0.010 0.000 0.896 62 L HN 0.289 nan 8.230 nan 0.000 0.433 63 E N -1.151 119.053 120.200 0.006 0.000 2.051 63 E HA -0.201 4.148 4.350 -0.000 0.000 0.192 63 E C 1.928 178.529 176.600 0.002 0.000 0.991 63 E CA 1.856 58.261 56.400 0.008 0.000 0.799 63 E CB -0.201 29.511 29.700 0.021 0.000 0.748 63 E HN 0.569 nan 8.360 nan 0.000 0.449 64 T N 0.846 115.401 114.554 0.002 0.000 2.635 64 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 64 T C 2.081 176.774 174.700 -0.011 0.000 1.040 64 T CA 1.345 63.443 62.100 -0.003 0.000 1.156 64 T CB -0.353 68.514 68.868 -0.002 0.000 0.863 64 T HN -0.019 nan 8.240 nan 0.000 0.430 65 V N 1.266 121.172 119.914 -0.012 0.000 2.343 65 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 65 V C 2.515 178.590 176.094 -0.033 0.000 1.051 65 V CA 1.347 63.635 62.300 -0.020 0.000 1.036 65 V CB -0.652 31.161 31.823 -0.016 0.000 0.654 65 V HN 0.424 nan 8.190 nan 0.000 0.451 66 L N -0.211 120.992 121.223 -0.033 0.000 2.046 66 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 66 L C 2.713 179.552 176.870 -0.053 0.000 1.077 66 L CA 1.681 56.493 54.840 -0.047 0.000 0.747 66 L CB -0.728 41.309 42.059 -0.036 0.000 0.896 66 L HN 0.389 nan 8.230 nan 0.000 0.432 67 A N -0.967 121.834 122.820 -0.032 0.000 1.858 67 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 67 A C 2.417 179.975 177.584 -0.044 0.000 1.190 67 A CA 2.484 54.503 52.037 -0.029 0.000 0.617 67 A CB -1.024 17.970 19.000 -0.009 0.000 0.827 67 A HN 0.382 nan 8.150 nan 0.000 0.443 68 T N -1.696 112.836 114.554 -0.038 0.000 2.777 68 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 68 T C 1.591 176.261 174.700 -0.050 0.000 1.040 68 T CA 1.446 63.522 62.100 -0.039 0.000 1.141 68 T CB -0.149 68.701 68.868 -0.031 0.000 0.868 68 T HN 0.358 nan 8.240 nan 0.000 0.444 69 R N 0.281 120.746 120.500 -0.059 0.000 2.535 69 R HA 0.507 4.847 4.340 -0.000 0.000 0.323 69 R C 0.384 176.620 176.300 -0.106 0.000 0.979 69 R CA -0.050 56.007 56.100 -0.072 0.000 1.120 69 R CB -0.022 30.245 30.300 -0.055 0.000 1.306 69 R HN 0.371 nan 8.270 nan 0.000 0.540 70 A N 1.407 124.152 122.820 -0.125 0.000 2.322 70 A HA 0.460 4.780 4.320 -0.000 0.000 0.269 70 A C -0.213 177.230 177.584 -0.234 0.000 1.094 70 A CA -0.004 51.932 52.037 -0.168 0.000 0.807 70 A CB 0.695 19.592 19.000 -0.172 0.000 1.047 70 A HN 0.161 nan 8.150 nan 0.000 0.487 71 E N 1.017 121.062 120.200 -0.259 0.000 2.408 71 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 71 E C -2.789 173.601 176.600 -0.349 0.000 0.935 71 E CA -1.908 54.312 56.400 -0.299 0.000 0.775 71 E CB 1.933 31.521 29.700 -0.186 0.000 1.277 71 E HN 0.399 nan 8.360 nan 0.000 0.455 72 P HA 0.000 nan 4.420 nan 0.000 0.275 72 P C 0.446 177.685 177.300 -0.101 0.000 1.270 72 P CA -0.451 62.490 63.100 -0.265 0.000 0.791 72 P CB 0.535 32.161 31.700 -0.124 0.000 1.089 73 L N -0.489 120.728 121.223 -0.010 0.000 2.456 73 L HA 0.028 4.368 4.340 -0.000 0.000 0.224 73 L C 0.324 177.190 176.870 -0.006 0.000 1.148 73 L CA 1.692 56.532 54.840 -0.000 0.000 0.825 73 L CB -1.090 40.989 42.059 0.033 0.000 0.937 73 L HN 0.394 nan 8.230 nan 0.000 0.450 74 E N -1.905 118.292 120.200 -0.006 0.000 2.343 74 E HA 0.515 4.865 4.350 -0.000 0.000 0.286 74 E C -0.395 176.203 176.600 -0.004 0.000 0.915 74 E CA -0.045 56.353 56.400 -0.003 0.000 0.784 74 E CB 1.508 31.216 29.700 0.012 0.000 1.251 74 E HN 0.038 nan 8.360 nan 0.000 0.407 75 G N 2.303 111.095 108.800 -0.014 0.000 2.555 75 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 75 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 75 G C -0.195 174.683 174.900 -0.038 0.000 1.275 75 G CA -0.489 44.605 45.100 -0.010 0.000 0.871 75 G HN 0.581 nan 8.290 nan 0.000 0.603 76 D N 0.402 120.786 120.400 -0.026 0.000 2.249 76 D HA 0.217 4.857 4.640 -0.000 0.000 0.205 76 D C 1.954 178.214 176.300 -0.067 0.000 0.962 76 D CA 1.146 55.120 54.000 -0.042 0.000 0.860 76 D CB -0.158 40.631 40.800 -0.018 0.000 0.955 76 D HN 1.292 nan 8.370 nan 0.000 0.505 77 A N 2.067 124.865 122.820 -0.038 0.000 2.517 77 A HA -0.168 4.152 4.320 -0.000 0.000 0.286 77 A C -0.164 177.309 177.584 -0.184 0.000 0.908 77 A CA 0.460 52.477 52.037 -0.034 0.000 1.089 77 A CB -0.152 18.891 19.000 0.071 0.000 0.754 77 A HN -0.026 nan 8.150 nan 0.000 0.410 78 D N 1.460 121.804 120.400 -0.093 0.000 2.425 78 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 78 D C 0.084 176.247 176.300 -0.228 0.000 1.147 78 D CA 0.146 54.070 54.000 -0.126 0.000 0.879 78 D CB 0.976 41.761 40.800 -0.025 0.000 1.179 78 D HN 0.228 nan 8.370 nan 0.000 0.456 79 V N 3.996 123.725 119.914 -0.309 0.000 2.299 79 V HA 0.159 4.279 4.120 -0.000 0.000 0.255 79 V C -0.012 176.064 176.094 -0.030 0.000 1.100 79 V CA -0.455 61.644 62.300 -0.333 0.000 0.938 79 V CB 0.029 31.581 31.823 -0.451 0.000 1.139 79 V HN 0.503 nan 8.190 nan 0.000 0.490 80 D N 1.415 121.894 120.400 0.132 0.000 2.525 80 D HA 0.314 4.954 4.640 -0.000 0.000 0.249 80 D C 0.732 177.151 176.300 0.198 0.000 1.072 80 D CA -0.844 53.234 54.000 0.131 0.000 1.067 80 D CB 0.786 41.650 40.800 0.107 0.000 1.282 80 D HN 0.076 nan 8.370 nan 0.000 0.587 81 D N -0.137 120.347 120.400 0.139 0.000 2.126 81 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 81 D C 1.471 177.862 176.300 0.152 0.000 1.001 81 D CA 1.501 55.582 54.000 0.135 0.000 0.841 81 D CB -0.038 40.816 40.800 0.090 0.000 0.949 81 D HN 0.693 nan 8.370 nan 0.000 0.446 82 E N -0.421 119.859 120.200 0.134 0.000 2.097 82 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 82 E C 2.070 178.747 176.600 0.128 0.000 1.000 82 E CA 1.154 57.617 56.400 0.103 0.000 0.804 82 E CB -0.176 29.580 29.700 0.093 0.000 0.740 82 E HN 0.371 nan 8.360 nan 0.000 0.454 83 W N 0.348 121.698 121.300 0.082 0.000 2.354 83 W HA -0.228 4.432 4.660 -0.000 0.000 0.315 83 W C 2.133 178.761 176.519 0.182 0.000 1.206 83 W CA 1.716 59.161 57.345 0.166 0.000 1.290 83 W CB -0.458 29.090 29.460 0.146 0.000 1.152 83 W HN -0.103 nan 8.180 nan 0.000 0.489 84 V N 1.512 121.751 119.914 0.541 0.000 2.278 84 V HA -0.392 3.728 4.120 -0.000 0.000 0.251 84 V C 2.460 178.651 176.094 0.161 0.000 1.062 84 V CA 2.338 64.889 62.300 0.418 0.000 1.038 84 V CB -1.994 30.017 31.823 0.313 0.000 0.646 84 V HN 0.383 nan 8.190 nan 0.000 0.447 85 A N -0.044 122.830 122.820 0.090 0.000 1.859 85 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 85 A C 2.136 179.649 177.584 -0.118 0.000 1.198 85 A CA 2.129 54.169 52.037 0.004 0.000 0.629 85 A CB -0.597 18.403 19.000 0.001 0.000 0.830 85 A HN 0.656 nan 8.150 nan 0.000 0.446 86 E N -1.585 118.459 120.200 -0.260 0.000 2.418 86 E HA -0.096 4.253 4.350 -0.000 0.000 0.197 86 E C 1.139 177.311 176.600 -0.714 0.000 1.026 86 E CA 0.767 56.882 56.400 -0.475 0.000 0.862 86 E CB -0.057 29.287 29.700 -0.594 0.000 0.799 86 E HN 0.750 nan 8.360 nan 0.000 0.518 87 H N -1.047 117.759 119.070 -0.439 0.000 3.205 87 H HA 0.194 4.750 4.556 -0.000 0.000 0.252 87 H C 0.615 175.829 175.328 -0.191 0.000 1.015 87 H CA 0.474 56.227 56.048 -0.491 0.000 1.192 87 H CB 0.989 30.011 29.762 -1.233 0.000 1.474 87 H HN -0.029 nan 8.280 nan 0.000 0.484 88 T N 0.708 115.295 114.554 0.055 0.000 2.922 88 T HA 0.145 4.495 4.350 -0.000 0.000 0.281 88 T C 0.524 175.306 174.700 0.136 0.000 1.005 88 T CA -0.661 61.558 62.100 0.198 0.000 0.982 88 T CB 1.482 70.574 68.868 0.373 0.000 1.158 88 T HN 0.005 nan 8.240 nan 0.000 0.566 89 D N 0.193 120.690 120.400 0.161 0.000 2.352 89 D HA 0.181 4.821 4.640 -0.000 0.000 0.236 89 D C -0.521 175.419 176.300 -0.600 0.000 1.148 89 D CA 0.496 54.373 54.000 -0.204 0.000 0.844 89 D CB -0.129 40.490 40.800 -0.302 0.000 0.933 89 D HN 0.383 nan 8.370 nan 0.000 0.507 90 Y N -0.383 119.947 120.300 0.050 0.000 2.693 90 Y HA 0.253 4.803 4.550 -0.000 0.000 0.331 90 Y C 1.251 177.175 175.900 0.040 0.000 1.092 90 Y CA -1.176 56.957 58.100 0.055 0.000 1.131 90 Y CB 1.018 39.528 38.460 0.084 0.000 1.318 90 Y HN -0.328 nan 8.280 nan 0.000 0.510 91 D N -0.356 120.155 120.400 0.185 0.000 2.338 91 D HA 0.055 4.695 4.640 -0.000 0.000 0.208 91 D C -0.391 175.980 176.300 0.118 0.000 0.997 91 D CA 1.062 55.124 54.000 0.104 0.000 0.880 91 D CB 0.453 41.292 40.800 0.064 0.000 0.980 91 D HN 0.672 nan 8.370 nan 0.000 0.509 92 D N -1.091 119.402 120.400 0.156 0.000 2.738 92 D HA 0.073 4.713 4.640 -0.000 0.000 0.308 92 D C 1.086 177.463 176.300 0.130 0.000 1.311 92 D CA -0.666 53.412 54.000 0.131 0.000 0.799 92 D CB 0.660 41.514 40.800 0.091 0.000 1.332 92 D HN -0.192 nan 8.370 nan 0.000 0.441 93 I N 0.371 121.003 120.570 0.103 0.000 2.113 93 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 93 I C 2.312 178.462 176.117 0.056 0.000 1.064 93 I CA 1.970 63.312 61.300 0.071 0.000 1.320 93 I CB -0.453 37.580 38.000 0.053 0.000 1.028 93 I HN 0.333 nan 8.210 nan 0.000 0.406 94 S N 0.665 116.406 115.700 0.068 0.000 2.365 94 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 94 S C 2.108 176.779 174.600 0.118 0.000 1.039 94 S CA 1.515 59.763 58.200 0.081 0.000 1.033 94 S CB -0.882 62.360 63.200 0.069 0.000 0.887 94 S HN 0.692 nan 8.310 nan 0.000 0.447 95 G N 1.509 110.392 108.800 0.139 0.000 2.440 95 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 95 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 95 G C 1.379 176.325 174.900 0.077 0.000 1.154 95 G CA 1.044 46.289 45.100 0.241 0.000 0.767 95 G HN 0.405 nan 8.290 nan 0.000 0.552 96 L N 1.408 122.545 121.223 -0.143 0.000 1.973 96 L HA 0.195 4.535 4.340 -0.000 0.000 0.208 96 L C 3.151 179.858 176.870 -0.272 0.000 1.073 96 L CA 2.310 56.849 54.840 -0.501 0.000 0.746 96 L CB -1.078 40.840 42.059 -0.235 0.000 0.891 96 L HN 0.243 nan 8.230 nan 0.000 0.433 97 A N -0.735 122.028 122.820 -0.094 0.000 1.903 97 A HA -0.350 3.970 4.320 -0.000 0.000 0.219 97 A C 2.342 179.906 177.584 -0.033 0.000 1.191 97 A CA 2.372 54.380 52.037 -0.049 0.000 0.638 97 A CB -1.470 17.534 19.000 0.007 0.000 0.823 97 A HN 0.608 nan 8.150 nan 0.000 0.451 98 F N 0.879 120.791 119.950 -0.062 0.000 2.126 98 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 98 F C 2.499 178.284 175.800 -0.026 0.000 1.096 98 F CA 1.394 59.382 58.000 -0.021 0.000 1.255 98 F CB -0.474 38.540 39.000 0.023 0.000 0.997 98 F HN 0.249 nan 8.300 nan 0.000 0.479 99 A N 0.487 123.254 122.820 -0.089 0.000 1.969 99 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 99 A C 2.304 179.767 177.584 -0.201 0.000 1.169 99 A CA 1.600 53.564 52.037 -0.121 0.000 0.635 99 A CB -1.074 17.893 19.000 -0.056 0.000 0.810 99 A HN 0.507 nan 8.150 nan 0.000 0.445 100 L N -0.770 120.329 121.223 -0.206 0.000 1.976 100 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 100 L C 2.598 179.360 176.870 -0.180 0.000 1.071 100 L CA 1.363 56.106 54.840 -0.162 0.000 0.746 100 L CB -0.633 41.345 42.059 -0.136 0.000 0.890 100 L HN 0.365 nan 8.230 nan 0.000 0.432 101 L N -0.292 120.801 121.223 -0.217 0.000 2.079 101 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 101 L C 2.592 179.302 176.870 -0.267 0.000 1.081 101 L CA 1.586 56.295 54.840 -0.218 0.000 0.752 101 L CB -0.553 41.380 42.059 -0.210 0.000 0.896 101 L HN 0.383 nan 8.230 nan 0.000 0.433 102 S N -1.308 114.149 115.700 -0.404 0.000 2.607 102 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 102 S C 0.586 175.075 174.600 -0.185 0.000 0.969 102 S CA -0.033 57.956 58.200 -0.352 0.000 0.927 102 S CB -0.303 62.561 63.200 -0.559 0.000 0.772 102 S HN 0.456 nan 8.310 nan 0.000 0.533 103 E N 0.033 120.137 120.200 -0.160 0.000 2.297 103 E HA -0.230 4.120 4.350 -0.000 0.000 0.228 103 E C 0.460 177.034 176.600 -0.044 0.000 1.213 103 E CA 0.631 56.977 56.400 -0.091 0.000 0.712 103 E CB -1.136 28.519 29.700 -0.075 0.000 1.202 103 E HN 0.562 nan 8.360 nan 0.000 0.376 104 E N -0.267 119.914 120.200 -0.033 0.000 2.364 104 E HA 0.107 4.457 4.350 -0.000 0.000 0.196 104 E C 0.481 177.120 176.600 0.065 0.000 0.990 104 E CA 1.174 57.594 56.400 0.034 0.000 0.886 104 E CB 0.790 30.540 29.700 0.083 0.000 0.866 104 E HN 0.236 nan 8.360 nan 0.000 0.493 105 T N -1.935 112.644 114.554 0.041 0.000 2.665 105 T HA 0.506 4.856 4.350 -0.000 0.000 0.303 105 T C -1.408 173.300 174.700 0.014 0.000 1.334 105 T CA -0.123 62.012 62.100 0.058 0.000 1.011 105 T CB 0.851 69.796 68.868 0.129 0.000 1.573 105 T HN 0.083 nan 8.240 nan 0.000 0.492 106 T N -0.029 114.542 114.554 0.028 0.000 2.901 106 T HA 0.563 4.913 4.350 -0.000 0.000 0.293 106 T C 1.413 176.122 174.700 0.015 0.000 1.084 106 T CA -0.896 61.208 62.100 0.006 0.000 1.008 106 T CB 0.978 69.857 68.868 0.019 0.000 1.170 106 T HN 0.464 nan 8.240 nan 0.000 0.509 107 L N -0.005 121.216 121.223 -0.002 0.000 2.187 107 L HA -0.077 4.263 4.340 -0.000 0.000 0.213 107 L C 3.099 179.991 176.870 0.036 0.000 1.100 107 L CA 1.229 56.072 54.840 0.006 0.000 0.765 107 L CB -0.488 41.559 42.059 -0.020 0.000 0.904 107 L HN 0.684 nan 8.230 nan 0.000 0.437 108 R N 0.028 120.551 120.500 0.038 0.000 2.057 108 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 108 R C 2.111 178.454 176.300 0.071 0.000 1.136 108 R CA 1.115 57.245 56.100 0.051 0.000 0.952 108 R CB -0.212 30.116 30.300 0.046 0.000 0.848 108 R HN 0.343 nan 8.270 nan 0.000 0.430 109 E N 0.290 120.533 120.200 0.071 0.000 2.339 109 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 109 E C 1.095 177.764 176.600 0.114 0.000 1.015 109 E CA 0.942 57.393 56.400 0.085 0.000 0.841 109 E CB 0.173 29.925 29.700 0.087 0.000 0.754 109 E HN 0.278 nan 8.360 nan 0.000 0.508 110 Q N -1.104 118.774 119.800 0.130 0.000 2.198 110 Q HA 0.147 4.487 4.340 -0.000 0.000 0.209 110 Q C 0.787 176.917 176.000 0.218 0.000 0.848 110 Q CA 0.493 56.406 55.803 0.184 0.000 0.974 110 Q CB 1.322 30.185 28.738 0.209 0.000 1.115 110 Q HN 0.317 nan 8.270 nan 0.000 0.494 111 G N 1.336 110.232 108.800 0.161 0.000 2.198 111 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 111 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 111 G C -0.226 174.779 174.900 0.175 0.000 1.042 111 G CA 0.136 45.337 45.100 0.168 0.000 0.791 111 G HN 0.282 nan 8.290 nan 0.000 0.502 112 L N 0.242 121.523 121.223 0.097 0.000 2.342 112 L HA 0.654 4.994 4.340 -0.000 0.000 0.271 112 L C 1.064 177.920 176.870 -0.023 0.000 1.008 112 L CA -0.855 53.980 54.840 -0.008 0.000 0.818 112 L CB 1.966 44.007 42.059 -0.031 0.000 1.296 112 L HN 0.223 nan 8.230 nan 0.000 0.427 113 S N 2.289 117.951 115.700 -0.063 0.000 2.537 113 S HA 0.118 4.588 4.470 -0.000 0.000 0.286 113 S C -1.659 172.920 174.600 -0.036 0.000 1.299 113 S CA -0.856 57.317 58.200 -0.044 0.000 1.067 113 S CB 0.751 63.911 63.200 -0.067 0.000 0.864 113 S HN 0.385 nan 8.310 nan 0.000 0.494 114 P HA 0.041 nan 4.420 nan 0.000 0.231 114 P C -0.259 177.034 177.300 -0.012 0.000 1.158 114 P CA 0.864 63.963 63.100 -0.001 0.000 0.763 114 P CB 0.036 31.752 31.700 0.027 0.000 0.805 115 T N 0.198 114.736 114.554 -0.027 0.000 2.829 115 T HA 0.459 4.809 4.350 -0.000 0.000 0.280 115 T C -0.265 174.366 174.700 -0.116 0.000 0.999 115 T CA -0.591 61.479 62.100 -0.051 0.000 0.983 115 T CB 1.274 70.127 68.868 -0.026 0.000 0.968 115 T HN -0.189 nan 8.240 nan 0.000 0.446 116 L N 3.544 124.700 121.223 -0.111 0.000 2.272 116 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 116 L C 0.636 177.402 176.870 -0.173 0.000 1.045 116 L CA -0.666 54.102 54.840 -0.120 0.000 0.842 116 L CB 0.423 42.439 42.059 -0.072 0.000 1.224 116 L HN 0.441 nan 8.230 nan 0.000 0.430 117 R N 4.447 124.787 120.500 -0.267 0.000 2.609 117 R HA 0.296 4.636 4.340 -0.000 0.000 0.271 117 R C -0.257 175.987 176.300 -0.094 0.000 1.403 117 R CA -0.219 55.668 56.100 -0.355 0.000 1.138 117 R CB -0.100 29.957 30.300 -0.404 0.000 1.142 117 R HN 0.543 nan 8.270 nan 0.000 0.559 118 L N 1.131 122.347 121.223 -0.012 0.000 2.476 118 L HA 0.180 4.520 4.340 -0.000 0.000 0.255 118 L C 0.792 177.719 176.870 0.096 0.000 1.218 118 L CA -0.402 54.469 54.840 0.050 0.000 0.819 118 L CB 0.098 42.194 42.059 0.060 0.000 1.119 118 L HN 0.497 nan 8.230 nan 0.000 0.485 119 H N 0.278 119.356 119.070 0.012 0.000 2.483 119 H HA 0.324 4.880 4.556 -0.000 0.000 0.338 119 H C -2.397 172.940 175.328 0.016 0.000 1.152 119 H CA -1.726 54.329 56.048 0.012 0.000 1.264 119 H CB 1.675 31.437 29.762 -0.001 0.000 1.510 119 H HN 0.253 nan 8.280 nan 0.000 0.530 120 P HA -0.014 nan 4.420 nan 0.000 0.266 120 P C -2.582 174.793 177.300 0.125 0.000 1.193 120 P CA -0.755 62.312 63.100 -0.055 0.000 0.770 120 P CB 0.086 31.679 31.700 -0.178 0.000 0.836 121 P HA 0.016 nan 4.420 nan 0.000 0.264 121 P C -0.453 176.880 177.300 0.056 0.000 1.229 121 P CA 0.324 63.466 63.100 0.069 0.000 0.780 121 P CB 0.395 32.129 31.700 0.055 0.000 0.808 122 R N 2.865 123.409 120.500 0.074 0.000 2.458 122 R HA 0.277 4.617 4.340 -0.000 0.000 0.303 122 R C 1.526 177.841 176.300 0.026 0.000 1.013 122 R CA 0.758 56.886 56.100 0.046 0.000 1.026 122 R CB -0.550 29.759 30.300 0.016 0.000 0.948 122 R HN 0.812 nan 8.270 nan 0.000 0.417 123 G N 1.450 110.260 108.800 0.016 0.000 2.175 123 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 123 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 123 G C 0.530 175.433 174.900 0.005 0.000 0.982 123 G CA -0.105 45.001 45.100 0.011 0.000 0.641 123 G HN 1.227 nan 8.290 nan 0.000 0.527 124 G N -0.547 108.244 108.800 -0.015 0.000 2.787 124 G HA2 0.255 4.215 3.960 -0.000 0.000 0.685 124 G HA3 0.255 4.215 3.960 -0.000 0.000 0.685 124 G C -0.088 174.820 174.900 0.014 0.000 1.437 124 G CA 0.480 45.542 45.100 -0.065 0.000 0.872 124 G HN 2.138 nan 8.290 nan 0.000 0.566 125 H N -1.051 118.039 119.070 0.035 0.000 2.580 125 H HA 0.638 5.194 4.556 -0.000 0.000 0.324 125 H C 0.013 175.362 175.328 0.034 0.000 1.436 125 H CA -0.269 55.803 56.048 0.040 0.000 1.464 125 H CB 1.438 31.229 29.762 0.049 0.000 1.752 125 H HN 0.318 nan 8.280 nan 0.000 0.726 126 D N -0.217 120.307 120.400 0.206 0.000 2.336 126 D HA 0.178 4.818 4.640 -0.000 0.000 0.229 126 D C 0.623 176.964 176.300 0.067 0.000 1.061 126 D CA 1.132 55.190 54.000 0.097 0.000 0.875 126 D CB -0.070 40.743 40.800 0.022 0.000 0.904 126 D HN 0.827 nan 8.370 nan 0.000 0.525 127 G N 0.264 109.103 108.800 0.064 0.000 2.911 127 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 127 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 127 G C 0.178 174.979 174.900 -0.165 0.000 1.136 127 G CA -0.384 44.727 45.100 0.019 0.000 0.764 127 G HN 0.253 nan 8.290 nan 0.000 0.626 128 V N -1.478 118.363 119.914 -0.122 0.000 3.063 128 V HA 0.555 4.675 4.120 -0.000 0.000 0.379 128 V C 1.068 177.077 176.094 -0.141 0.000 1.310 128 V CA 0.638 62.851 62.300 -0.145 0.000 1.333 128 V CB -0.131 31.649 31.823 -0.072 0.000 1.331 128 V HN 0.674 nan 8.190 nan 0.000 0.527 129 K N -0.437 119.853 120.400 -0.184 0.000 2.477 129 K HA 0.375 4.695 4.320 -0.000 0.000 0.208 129 K C -0.332 175.856 176.600 -0.687 0.000 1.117 129 K CA -0.233 55.826 56.287 -0.381 0.000 1.039 129 K CB 0.642 32.911 32.500 -0.386 0.000 0.937 129 K HN 0.583 nan 8.250 nan 0.000 0.570 130 H N 0.045 119.065 119.070 -0.083 0.000 2.961 130 H HA 0.268 4.824 4.556 -0.000 0.000 0.371 130 H C -2.739 172.531 175.328 -0.097 0.000 1.190 130 H CA -1.898 54.101 56.048 -0.081 0.000 1.138 130 H CB 2.135 31.857 29.762 -0.066 0.000 1.816 130 H HN -0.131 nan 8.280 nan 0.000 0.551 131 P HA 0.049 nan 4.420 nan 0.000 0.279 131 P C 0.895 178.147 177.300 -0.080 0.000 1.282 131 P CA -0.382 62.695 63.100 -0.038 0.000 0.788 131 P CB 1.496 33.175 31.700 -0.036 0.000 1.139 132 V N 0.496 120.310 119.914 -0.166 0.000 2.427 132 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 132 V C 2.416 178.412 176.094 -0.164 0.000 1.051 132 V CA 1.907 64.058 62.300 -0.248 0.000 1.048 132 V CB -1.315 30.239 31.823 -0.448 0.000 0.666 132 V HN 0.566 nan 8.190 nan 0.000 0.456 133 K N 0.070 120.396 120.400 -0.125 0.000 2.360 133 K HA -0.141 4.179 4.320 -0.000 0.000 0.201 133 K C 1.400 177.952 176.600 -0.080 0.000 1.046 133 K CA 1.135 57.367 56.287 -0.092 0.000 0.945 133 K CB -0.075 32.385 32.500 -0.068 0.000 0.750 133 K HN 0.600 nan 8.250 nan 0.000 0.464 134 E N -0.765 119.389 120.200 -0.078 0.000 2.548 134 E HA 0.096 4.446 4.350 -0.000 0.000 0.206 134 E C 0.546 177.073 176.600 -0.122 0.000 1.005 134 E CA 0.114 56.455 56.400 -0.098 0.000 0.951 134 E CB 1.038 30.683 29.700 -0.091 0.000 1.035 134 E HN 0.399 nan 8.360 nan 0.000 0.470 135 G N 1.177 109.918 108.800 -0.098 0.000 2.175 135 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 135 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 135 G C 0.607 175.472 174.900 -0.058 0.000 0.982 135 G CA -0.210 44.838 45.100 -0.087 0.000 0.641 135 G HN 0.481 nan 8.290 nan 0.000 0.527 136 G N -1.077 107.703 108.800 -0.034 0.000 2.535 136 G HA2 0.486 4.446 3.960 -0.000 0.000 0.282 136 G HA3 0.486 4.446 3.960 -0.000 0.000 0.282 136 G C 0.468 175.323 174.900 -0.075 0.000 1.350 136 G CA 0.623 45.723 45.100 -0.001 0.000 1.039 136 G HN 0.451 nan 8.290 nan 0.000 0.509 137 Q N -1.471 118.274 119.800 -0.091 0.000 2.159 137 Q HA 0.330 4.670 4.340 -0.000 0.000 0.217 137 Q C 0.296 176.313 176.000 0.030 0.000 0.818 137 Q CA -0.096 55.672 55.803 -0.059 0.000 1.008 137 Q CB -0.024 28.618 28.738 -0.159 0.000 1.148 137 Q HN 0.415 nan 8.270 nan 0.000 0.491 138 L N -0.376 120.831 121.223 -0.028 0.000 2.379 138 L HA 0.721 5.061 4.340 -0.000 0.000 0.269 138 L C 0.901 177.783 176.870 0.020 0.000 1.084 138 L CA -0.077 54.762 54.840 -0.001 0.000 0.802 138 L CB 1.027 43.043 42.059 -0.072 0.000 1.175 138 L HN 0.335 nan 8.230 nan 0.000 0.448 139 G N 1.471 110.300 108.800 0.048 0.000 2.632 139 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.224 139 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.224 139 G C -0.574 174.098 174.900 -0.380 0.000 1.341 139 G CA -0.389 44.702 45.100 -0.016 0.000 0.880 139 G HN 0.722 nan 8.290 nan 0.000 0.566 140 K N 0.394 120.372 120.400 -0.703 0.000 2.355 140 K HA 0.452 4.772 4.320 -0.000 0.000 0.270 140 K C 0.411 176.797 176.600 -0.356 0.000 1.003 140 K CA 0.004 55.615 56.287 -1.128 0.000 0.957 140 K CB 0.077 32.210 32.500 -0.612 0.000 0.939 140 K HN 0.630 nan 8.250 nan 0.000 0.482 141 H N 0.823 119.549 119.070 -0.573 0.000 2.864 141 H HA 0.172 4.728 4.556 -0.000 0.000 0.354 141 H C -0.810 174.409 175.328 -0.182 0.000 1.208 141 H CA -1.211 54.662 56.048 -0.292 0.000 1.191 141 H CB 1.586 31.211 29.762 -0.227 0.000 1.889 141 H HN 0.612 nan 8.280 nan 0.000 0.574 142 D N -0.059 120.351 120.400 0.017 0.000 2.354 142 D HA 0.048 4.688 4.640 -0.000 0.000 0.247 142 D C 0.800 177.123 176.300 0.038 0.000 1.138 142 D CA 0.054 54.059 54.000 0.009 0.000 0.958 142 D CB 1.474 42.270 40.800 -0.006 0.000 1.144 142 D HN 0.443 nan 8.370 nan 0.000 0.458 143 T N 0.393 114.970 114.554 0.038 0.000 2.962 143 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 143 T C 1.516 176.238 174.700 0.036 0.000 1.088 143 T CA 1.024 63.151 62.100 0.045 0.000 1.127 143 T CB 0.103 68.998 68.868 0.045 0.000 0.883 143 T HN 0.481 nan 8.240 nan 0.000 0.493 144 E N 0.303 120.521 120.200 0.029 0.000 2.140 144 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 144 E C 2.404 179.025 176.600 0.034 0.000 0.973 144 E CA 0.652 57.067 56.400 0.026 0.000 0.829 144 E CB -0.302 29.407 29.700 0.015 0.000 0.781 144 E HN 0.435 nan 8.360 nan 0.000 0.466 145 G N 1.693 110.518 108.800 0.042 0.000 2.408 145 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 145 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 145 G C 1.565 176.561 174.900 0.160 0.000 1.150 145 G CA 0.327 45.473 45.100 0.076 0.000 0.776 145 G HN 0.253 nan 8.290 nan 0.000 0.542 146 I N 1.262 121.899 120.570 0.112 0.000 2.353 146 I HA -0.034 4.136 4.170 -0.000 0.000 0.248 146 I C 1.972 178.098 176.117 0.016 0.000 1.119 146 I CA 1.109 62.419 61.300 0.015 0.000 1.417 146 I CB -0.486 37.490 38.000 -0.040 0.000 1.078 146 I HN 0.063 nan 8.210 nan 0.000 0.421 147 D N 0.923 121.341 120.400 0.030 0.000 2.117 147 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 147 D C 1.813 178.130 176.300 0.028 0.000 0.987 147 D CA 1.199 55.213 54.000 0.024 0.000 0.829 147 D CB -0.128 40.687 40.800 0.024 0.000 0.961 147 D HN 0.330 nan 8.370 nan 0.000 0.460 148 D N 0.012 120.435 120.400 0.038 0.000 2.123 148 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 148 D C 2.149 178.477 176.300 0.047 0.000 0.992 148 D CA 0.506 54.531 54.000 0.040 0.000 0.833 148 D CB -0.284 40.542 40.800 0.045 0.000 0.954 148 D HN 0.151 nan 8.370 nan 0.000 0.455 149 L N 1.028 122.285 121.223 0.058 0.000 1.976 149 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 149 L C 2.426 179.320 176.870 0.040 0.000 1.071 149 L CA 1.396 56.271 54.840 0.059 0.000 0.746 149 L CB -0.793 41.291 42.059 0.041 0.000 0.890 149 L HN -0.023 nan 8.230 nan 0.000 0.432 150 L N -0.737 120.498 121.223 0.020 0.000 2.043 150 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 150 L C 2.549 179.431 176.870 0.020 0.000 1.075 150 L CA 1.583 56.433 54.840 0.016 0.000 0.752 150 L CB -0.656 41.406 42.059 0.005 0.000 0.891 150 L HN 0.326 nan 8.230 nan 0.000 0.432 151 E N 0.135 120.346 120.200 0.019 0.000 2.058 151 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 151 E C 2.219 178.828 176.600 0.014 0.000 0.997 151 E CA 1.476 57.883 56.400 0.013 0.000 0.801 151 E CB -0.173 29.535 29.700 0.014 0.000 0.746 151 E HN 0.440 nan 8.360 nan 0.000 0.450 152 A N -0.114 122.723 122.820 0.027 0.000 2.015 152 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 152 A C 1.771 179.384 177.584 0.049 0.000 1.163 152 A CA 1.126 53.183 52.037 0.034 0.000 0.646 152 A CB -0.204 18.825 19.000 0.047 0.000 0.806 152 A HN 0.229 nan 8.150 nan 0.000 0.448 153 M N -0.546 119.090 119.600 0.059 0.000 2.549 153 M HA 0.152 4.632 4.480 -0.000 0.000 0.273 153 M C 0.813 177.155 176.300 0.071 0.000 1.213 153 M CA -0.281 55.074 55.300 0.092 0.000 0.976 153 M CB -0.150 32.502 32.600 0.086 0.000 1.457 153 M HN 0.388 nan 8.290 nan 0.000 0.485 154 R N 0.000 120.513 120.500 0.022 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 154 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535