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 3ld2_1_D DATA FIRST_RESID 0 DATA SEQUENCE SXKISPXLLS DIEQVVELEN KTWSEQNTPV PLPVASKDQI IQKFESNTHF DATA SEQUENCE LVAKIKDKIV GVLDYSSLYP FPSGQHIVTF GIAVAEKERR KGIGRALVQI DATA SEQUENCE FLNEVKSDYQ KVLIHVLSSN QEAVLFYKKL GFDLEARLTK QFFLKGQYVD DATA SEQUENCE DLIYSYDLE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.602 174.600 0.004 0.000 1.055 0 S CA 0.000 58.202 58.200 0.002 0.000 1.107 0 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 I N 2.938 123.530 120.570 0.038 0.000 2.336 3 I HA 0.655 4.826 4.170 0.000 0.000 0.292 3 I C 0.678 176.832 176.117 0.062 0.000 0.991 3 I CA -0.401 60.931 61.300 0.054 0.000 1.227 3 I CB 1.904 39.940 38.000 0.060 0.000 1.366 3 I HN 0.875 nan 8.210 nan 0.000 0.466 4 S N 6.042 121.786 115.700 0.074 0.000 2.671 4 S HA 0.714 5.184 4.470 0.000 0.000 0.277 4 S C -2.931 171.736 174.600 0.112 0.000 1.165 4 S CA -1.456 56.793 58.200 0.082 0.000 0.822 4 S CB 1.985 65.222 63.200 0.062 0.000 1.150 4 S HN 0.148 nan 8.310 nan 0.000 0.479 8 L N -0.145 120.940 121.223 -0.230 0.000 2.137 8 L HA -0.218 4.122 4.340 0.000 0.000 0.213 8 L C 2.152 178.903 176.870 -0.198 0.000 1.085 8 L CA 1.814 56.490 54.840 -0.273 0.000 0.760 8 L CB -0.423 41.555 42.059 -0.135 0.000 0.893 8 L HN 0.796 nan 8.230 nan 0.000 0.434 9 S N -0.430 115.191 115.700 -0.131 0.000 2.368 9 S HA -0.160 4.310 4.470 0.000 0.000 0.224 9 S C 1.468 176.001 174.600 -0.111 0.000 1.029 9 S CA 1.297 59.439 58.200 -0.097 0.000 0.988 9 S CB -0.251 62.912 63.200 -0.062 0.000 0.838 9 S HN 0.472 nan 8.310 nan 0.000 0.462 10 D N 1.627 121.949 120.400 -0.130 0.000 2.218 10 D HA -0.039 4.601 4.640 0.000 0.000 0.204 10 D C 1.700 177.907 176.300 -0.155 0.000 0.976 10 D CA 0.572 54.497 54.000 -0.125 0.000 0.853 10 D CB -0.421 40.309 40.800 -0.118 0.000 0.939 10 D HN 0.379 nan 8.370 nan 0.000 0.481 11 I N 0.908 121.349 120.570 -0.216 0.000 2.194 11 I HA -0.313 3.857 4.170 0.000 0.000 0.246 11 I C 2.439 178.468 176.117 -0.147 0.000 1.093 11 I CA 1.240 62.399 61.300 -0.235 0.000 1.355 11 I CB -0.255 37.574 38.000 -0.285 0.000 1.046 11 I HN 0.022 nan 8.210 nan 0.000 0.413 12 E N 0.708 120.840 120.200 -0.113 0.000 2.049 12 E HA -0.310 4.040 4.350 0.000 0.000 0.198 12 E C 2.244 178.805 176.600 -0.065 0.000 1.007 12 E CA 1.696 58.050 56.400 -0.078 0.000 0.809 12 E CB -0.035 29.626 29.700 -0.065 0.000 0.749 12 E HN 0.491 nan 8.360 nan 0.000 0.450 13 Q N -0.463 119.298 119.800 -0.066 0.000 2.170 13 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 13 Q C 2.235 178.206 176.000 -0.049 0.000 0.976 13 Q CA 1.142 56.913 55.803 -0.053 0.000 0.858 13 Q CB 0.208 28.917 28.738 -0.049 0.000 0.907 13 Q HN 0.229 nan 8.270 nan 0.000 0.433 14 V N -0.224 119.651 119.914 -0.064 0.000 2.323 14 V HA -0.195 3.925 4.120 0.000 0.000 0.244 14 V C 2.182 178.267 176.094 -0.015 0.000 1.041 14 V CA 1.166 63.440 62.300 -0.044 0.000 1.025 14 V CB -0.233 31.537 31.823 -0.089 0.000 0.656 14 V HN 0.159 nan 8.190 nan 0.000 0.451 15 V N 0.409 120.304 119.914 -0.033 0.000 2.332 15 V HA -0.284 3.836 4.120 0.000 0.000 0.248 15 V C 2.965 179.063 176.094 0.007 0.000 1.055 15 V CA 2.597 64.895 62.300 -0.003 0.000 1.038 15 V CB -1.179 30.631 31.823 -0.021 0.000 0.651 15 V HN 0.767 nan 8.190 nan 0.000 0.450 16 E N -0.016 120.175 120.200 -0.016 0.000 2.085 16 E HA -0.279 4.071 4.350 0.000 0.000 0.194 16 E C 2.075 178.658 176.600 -0.028 0.000 0.994 16 E CA 1.839 58.226 56.400 -0.021 0.000 0.801 16 E CB -0.691 28.991 29.700 -0.030 0.000 0.743 16 E HN 0.531 nan 8.360 nan 0.000 0.453 17 L N 0.754 121.957 121.223 -0.033 0.000 2.072 17 L HA -0.043 4.297 4.340 0.000 0.000 0.205 17 L C 2.297 179.113 176.870 -0.089 0.000 1.079 17 L CA 2.520 57.323 54.840 -0.062 0.000 0.752 17 L CB -0.281 41.745 42.059 -0.056 0.000 0.906 17 L HN 0.437 nan 8.230 nan 0.000 0.436 18 E N -0.126 120.069 120.200 -0.009 0.000 2.038 18 E HA -0.221 4.129 4.350 0.000 0.000 0.195 18 E C 1.782 178.407 176.600 0.043 0.000 1.000 18 E CA 1.396 57.824 56.400 0.047 0.000 0.803 18 E CB -0.361 29.555 29.700 0.359 0.000 0.750 18 E HN 0.565 nan 8.360 nan 0.000 0.448 19 N N 0.922 119.676 118.700 0.089 0.000 2.443 19 N HA -0.133 4.607 4.740 0.000 0.000 0.184 19 N C 1.495 177.005 175.510 0.000 0.000 1.037 19 N CA 0.810 53.910 53.050 0.083 0.000 0.896 19 N CB -0.060 38.461 38.487 0.058 0.000 0.959 19 N HN 0.118 nan 8.380 nan 0.000 0.442 20 K N -0.292 120.069 120.400 -0.065 0.000 2.365 20 K HA 0.100 4.420 4.320 0.000 0.000 0.197 20 K C 1.369 177.864 176.600 -0.174 0.000 1.042 20 K CA 0.730 56.958 56.287 -0.099 0.000 0.987 20 K CB 0.346 32.787 32.500 -0.097 0.000 0.779 20 K HN 0.003 nan 8.250 nan 0.000 0.484 21 T N -0.608 113.761 114.554 -0.308 0.000 3.021 21 T HA 0.041 4.391 4.350 0.000 0.000 0.245 21 T C -0.299 174.107 174.700 -0.491 0.000 1.028 21 T CA 0.204 61.985 62.100 -0.532 0.000 1.139 21 T CB -0.006 68.317 68.868 -0.908 0.000 0.884 21 T HN 0.187 nan 8.240 nan 0.000 0.457 22 W N 3.654 124.924 121.300 -0.051 0.000 2.356 22 W HA 0.450 5.110 4.660 0.000 0.000 0.311 22 W C 0.611 177.096 176.519 -0.058 0.000 1.328 22 W CA -0.780 56.530 57.345 -0.057 0.000 1.251 22 W CB 0.315 29.742 29.460 -0.054 0.000 1.280 22 W HN 0.131 nan 8.180 nan 0.000 0.524 23 S N 0.560 116.369 115.700 0.182 0.000 2.697 23 S HA 0.323 4.793 4.470 0.000 0.000 0.289 23 S C 0.478 175.111 174.600 0.054 0.000 1.149 23 S CA -0.990 57.258 58.200 0.080 0.000 0.850 23 S CB 1.741 64.952 63.200 0.018 0.000 1.151 23 S HN 0.593 nan 8.310 nan 0.000 0.491 24 E N -0.128 120.076 120.200 0.007 0.000 2.455 24 E HA -0.199 4.151 4.350 0.000 0.000 0.202 24 E C 1.483 178.065 176.600 -0.030 0.000 1.045 24 E CA 0.883 57.267 56.400 -0.027 0.000 0.872 24 E CB -0.092 29.583 29.700 -0.042 0.000 0.792 24 E HN 0.633 nan 8.360 nan 0.000 0.542 25 Q N 0.911 120.706 119.800 -0.008 0.000 2.302 25 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 25 Q C 1.029 177.040 176.000 0.019 0.000 0.936 25 Q CA 1.377 57.176 55.803 -0.006 0.000 0.886 25 Q CB 0.358 29.089 28.738 -0.011 0.000 0.986 25 Q HN 0.231 nan 8.270 nan 0.000 0.487 26 N N -2.296 116.437 118.700 0.055 0.000 2.143 26 N HA 0.122 4.862 4.740 0.000 0.000 0.222 26 N C -0.810 174.758 175.510 0.096 0.000 1.264 26 N CA 0.082 53.198 53.050 0.110 0.000 0.897 26 N CB 1.048 39.640 38.487 0.174 0.000 1.092 26 N HN 0.001 nan 8.380 nan 0.000 0.516 27 T N -0.003 114.553 114.554 0.003 0.000 2.982 27 T HA 0.447 4.798 4.350 0.000 0.000 0.321 27 T C -2.701 171.862 174.700 -0.229 0.000 1.229 27 T CA -1.389 60.621 62.100 -0.151 0.000 1.044 27 T CB 1.901 70.663 68.868 -0.177 0.000 1.184 27 T HN -0.206 nan 8.240 nan 0.000 0.477 28 P HA 0.245 nan 4.420 nan 0.000 0.245 28 P C 0.259 177.392 177.300 -0.278 0.000 1.199 28 P CA 0.022 62.826 63.100 -0.494 0.000 0.807 28 P CB 0.186 31.161 31.700 -1.209 0.000 1.002 29 V N 2.712 122.475 119.914 -0.252 0.000 2.686 29 V HA 0.153 4.273 4.120 0.000 0.000 0.295 29 V C -1.983 174.047 176.094 -0.107 0.000 1.055 29 V CA -1.491 60.709 62.300 -0.167 0.000 1.050 29 V CB -0.034 31.669 31.823 -0.199 0.000 0.984 29 V HN 0.010 nan 8.190 nan 0.000 0.482 30 P HA 0.136 nan 4.420 nan 0.000 0.265 30 P C -0.588 176.692 177.300 -0.033 0.000 1.193 30 P CA 0.092 63.170 63.100 -0.037 0.000 0.765 30 P CB 0.244 31.930 31.700 -0.022 0.000 0.823 31 L N 5.120 126.335 121.223 -0.013 0.000 2.350 31 L HA 0.429 4.770 4.340 0.000 0.000 0.275 31 L C -1.581 175.293 176.870 0.006 0.000 1.099 31 L CA -1.871 52.973 54.840 0.007 0.000 0.808 31 L CB -0.109 41.963 42.059 0.023 0.000 1.149 31 L HN 0.303 nan 8.230 nan 0.000 0.442 32 P HA 0.155 nan 4.420 nan 0.000 0.288 32 P C 0.500 177.810 177.300 0.017 0.000 1.267 32 P CA -0.676 62.442 63.100 0.029 0.000 0.815 32 P CB 1.600 33.317 31.700 0.028 0.000 0.989 33 V N -0.352 119.580 119.914 0.029 0.000 2.488 33 V HA 0.230 4.350 4.120 0.000 0.000 0.246 33 V C 0.782 176.865 176.094 -0.018 0.000 1.046 33 V CA 1.160 63.437 62.300 -0.039 0.000 1.053 33 V CB -1.170 30.559 31.823 -0.157 0.000 0.679 33 V HN 0.600 nan 8.190 nan 0.000 0.458 34 A N 0.725 123.570 122.820 0.041 0.000 2.320 34 A HA 0.857 5.177 4.320 0.000 0.000 0.334 34 A C 0.046 177.646 177.584 0.026 0.000 1.147 34 A CA 0.225 52.289 52.037 0.045 0.000 0.820 34 A CB 1.335 20.396 19.000 0.101 0.000 1.218 34 A HN 1.231 nan 8.150 nan 0.000 0.482 35 S N 0.390 116.098 115.700 0.013 0.000 2.638 35 S HA 0.491 4.961 4.470 0.000 0.000 0.274 35 S C 0.499 175.090 174.600 -0.015 0.000 1.157 35 S CA -0.234 57.966 58.200 -0.001 0.000 0.826 35 S CB 1.432 64.631 63.200 -0.002 0.000 1.139 35 S HN 0.728 nan 8.310 nan 0.000 0.474 36 K N 1.155 121.539 120.400 -0.026 0.000 2.032 36 K HA -0.136 4.184 4.320 0.000 0.000 0.209 36 K C 1.076 177.653 176.600 -0.037 0.000 1.048 36 K CA 2.829 59.089 56.287 -0.045 0.000 0.927 36 K CB -1.029 31.446 32.500 -0.041 0.000 0.712 36 K HN 0.730 nan 8.250 nan 0.000 0.441 37 D N -0.115 120.274 120.400 -0.018 0.000 2.078 37 D HA -0.208 4.432 4.640 0.000 0.000 0.193 37 D C 1.971 178.277 176.300 0.009 0.000 0.990 37 D CA 1.803 55.800 54.000 -0.004 0.000 0.827 37 D CB -0.415 40.385 40.800 -0.000 0.000 0.975 37 D HN 0.561 nan 8.370 nan 0.000 0.451 38 Q N 0.854 120.660 119.800 0.010 0.000 2.135 38 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 38 Q C 1.945 177.975 176.000 0.050 0.000 0.981 38 Q CA 1.316 57.134 55.803 0.024 0.000 0.856 38 Q CB -0.616 28.131 28.738 0.014 0.000 0.902 38 Q HN 0.365 nan 8.270 nan 0.000 0.425 39 I N 0.067 120.656 120.570 0.031 0.000 2.394 39 I HA -0.180 3.990 4.170 0.000 0.000 0.251 39 I C 2.026 178.170 176.117 0.045 0.000 1.136 39 I CA 0.838 62.160 61.300 0.036 0.000 1.425 39 I CB -0.056 37.888 38.000 -0.094 0.000 1.079 39 I HN 0.285 nan 8.210 nan 0.000 0.425 40 I N -0.093 120.492 120.570 0.024 0.000 2.252 40 I HA -0.295 3.875 4.170 0.000 0.000 0.245 40 I C 2.517 178.732 176.117 0.162 0.000 1.102 40 I CA 1.006 62.359 61.300 0.089 0.000 1.385 40 I CB -0.258 37.766 38.000 0.041 0.000 1.064 40 I HN 0.212 nan 8.210 nan 0.000 0.414 41 Q N 1.191 121.055 119.800 0.107 0.000 2.045 41 Q HA -0.231 4.110 4.340 0.000 0.000 0.206 41 Q C 2.152 178.221 176.000 0.116 0.000 0.991 41 Q CA 1.826 57.683 55.803 0.090 0.000 0.851 41 Q CB -0.248 28.524 28.738 0.058 0.000 0.911 41 Q HN 0.352 nan 8.270 nan 0.000 0.418 42 K N -0.706 119.791 120.400 0.162 0.000 2.009 42 K HA -0.188 4.133 4.320 0.000 0.000 0.210 42 K C 2.053 178.802 176.600 0.249 0.000 1.049 42 K CA 1.507 57.904 56.287 0.183 0.000 0.929 42 K CB -0.510 32.162 32.500 0.287 0.000 0.714 42 K HN 0.193 nan 8.250 nan 0.000 0.440 43 F N 2.330 122.427 119.950 0.246 0.000 2.091 43 F HA -0.237 4.290 4.527 0.000 0.000 0.299 43 F C 2.053 177.898 175.800 0.075 0.000 1.103 43 F CA 1.611 59.740 58.000 0.215 0.000 1.228 43 F CB 0.072 39.108 39.000 0.060 0.000 0.984 43 F HN 0.073 nan 8.300 nan 0.000 0.477 44 E N -0.385 119.858 120.200 0.070 0.000 2.347 44 E HA -0.095 4.255 4.350 0.000 0.000 0.196 44 E C 1.768 178.322 176.600 -0.076 0.000 1.008 44 E CA 0.823 57.194 56.400 -0.049 0.000 0.852 44 E CB 0.042 29.779 29.700 0.062 0.000 0.783 44 E HN 0.535 nan 8.360 nan 0.000 0.505 45 S N 1.328 116.996 115.700 -0.054 0.000 2.965 45 S HA -0.014 4.456 4.470 0.000 0.000 0.165 45 S C 1.328 175.852 174.600 -0.126 0.000 0.735 45 S CA 0.161 58.321 58.200 -0.065 0.000 0.985 45 S CB -0.329 62.854 63.200 -0.028 0.000 0.675 45 S HN 0.180 nan 8.310 nan 0.000 0.592 46 N N 0.994 119.618 118.700 -0.126 0.000 2.250 46 N HA 0.159 4.899 4.740 0.000 0.000 0.190 46 N C -0.402 174.909 175.510 -0.332 0.000 1.116 46 N CA 0.165 53.107 53.050 -0.180 0.000 0.881 46 N CB -0.459 37.973 38.487 -0.092 0.000 1.006 46 N HN 0.436 nan 8.380 nan 0.000 0.491 47 T N 1.379 115.742 114.554 -0.320 0.000 2.845 47 T HA 0.238 4.588 4.350 0.000 0.000 0.288 47 T C -0.532 173.805 174.700 -0.604 0.000 0.980 47 T CA -0.338 61.488 62.100 -0.456 0.000 1.071 47 T CB 1.065 69.691 68.868 -0.404 0.000 0.941 47 T HN 0.158 nan 8.240 nan 0.000 0.487 48 H N 1.567 120.280 119.070 -0.595 0.000 2.479 48 H HA 0.434 4.990 4.556 0.000 0.000 0.335 48 H C -0.891 174.083 175.328 -0.591 0.000 1.142 48 H CA -0.678 55.051 56.048 -0.532 0.000 1.234 48 H CB 0.990 30.267 29.762 -0.809 0.000 1.503 48 H HN 0.501 nan 8.280 nan 0.000 0.510 49 F N 1.883 121.880 119.950 0.080 0.000 2.493 49 F HA 0.320 4.847 4.527 0.000 0.000 0.329 49 F C -0.028 175.869 175.800 0.163 0.000 1.126 49 F CA -0.644 57.427 58.000 0.119 0.000 0.937 49 F CB 1.484 40.565 39.000 0.134 0.000 1.146 49 F HN 0.121 nan 8.300 nan 0.000 0.442 50 L N 4.212 125.634 121.223 0.331 0.000 2.309 50 L HA 0.681 5.021 4.340 0.000 0.000 0.282 50 L C -0.715 176.284 176.870 0.215 0.000 1.036 50 L CA -0.996 54.003 54.840 0.266 0.000 0.806 50 L CB 1.793 44.007 42.059 0.259 0.000 1.220 50 L HN 0.321 nan 8.230 nan 0.000 0.429 51 V N 2.459 122.469 119.914 0.160 0.000 2.540 51 V HA 0.625 4.745 4.120 0.000 0.000 0.302 51 V C -0.017 176.122 176.094 0.076 0.000 1.035 51 V CA -0.511 61.855 62.300 0.111 0.000 0.873 51 V CB 1.970 33.844 31.823 0.084 0.000 0.992 51 V HN 0.863 nan 8.190 nan 0.000 0.428 52 A N 5.843 128.697 122.820 0.057 0.000 2.290 52 A HA 0.838 5.158 4.320 0.000 0.000 0.310 52 A C -0.333 177.263 177.584 0.019 0.000 1.202 52 A CA -0.498 51.561 52.037 0.037 0.000 0.837 52 A CB 0.653 19.670 19.000 0.029 0.000 1.139 52 A HN 0.785 nan 8.150 nan 0.000 0.509 53 K N 1.462 121.871 120.400 0.015 0.000 2.498 53 K HA 0.688 5.008 4.320 0.000 0.000 0.254 53 K C -1.654 174.947 176.600 0.002 0.000 0.933 53 K CA -0.342 55.949 56.287 0.005 0.000 0.806 53 K CB 2.399 34.903 32.500 0.007 0.000 1.301 53 K HN 0.667 nan 8.250 nan 0.000 0.432 54 I N 1.506 122.074 120.570 -0.004 0.000 2.569 54 I HA 0.272 4.442 4.170 0.000 0.000 0.290 54 I C 0.159 176.272 176.117 -0.008 0.000 1.088 54 I CA -0.708 60.589 61.300 -0.005 0.000 1.047 54 I CB 1.890 39.886 38.000 -0.008 0.000 1.237 54 I HN 0.734 nan 8.210 nan 0.000 0.421 55 K N 3.288 123.684 120.400 -0.006 0.000 3.071 55 K HA -0.209 4.111 4.320 0.000 0.000 0.265 55 K C 0.390 176.985 176.600 -0.009 0.000 1.060 55 K CA 1.505 57.787 56.287 -0.007 0.000 0.767 55 K CB -2.738 29.756 32.500 -0.010 0.000 1.241 55 K HN 0.914 nan 8.250 nan 0.000 0.486 56 D N -2.737 117.659 120.400 -0.007 0.000 3.059 56 D HA -0.129 4.511 4.640 0.000 0.000 0.220 56 D C -0.041 176.252 176.300 -0.013 0.000 1.169 56 D CA 1.966 55.961 54.000 -0.008 0.000 0.902 56 D CB -0.518 40.276 40.800 -0.009 0.000 1.116 56 D HN 0.768 nan 8.370 nan 0.000 0.417 57 K N 0.575 120.967 120.400 -0.014 0.000 2.265 57 K HA 0.451 4.772 4.320 0.000 0.000 0.267 57 K C 0.201 176.790 176.600 -0.018 0.000 0.994 57 K CA -0.612 55.664 56.287 -0.018 0.000 0.860 57 K CB 0.836 33.324 32.500 -0.021 0.000 1.099 57 K HN 0.078 nan 8.250 nan 0.000 0.448 58 I N 5.047 125.605 120.570 -0.020 0.000 2.662 58 I HA -0.081 4.089 4.170 0.000 0.000 0.285 58 I C 1.159 177.262 176.117 -0.023 0.000 1.161 58 I CA 0.254 61.544 61.300 -0.017 0.000 1.415 58 I CB 0.479 38.468 38.000 -0.020 0.000 1.385 58 I HN 0.446 nan 8.210 nan 0.000 0.552 59 V N 2.935 122.838 119.914 -0.019 0.000 3.477 59 V HA 0.562 4.682 4.120 0.000 0.000 0.297 59 V C 0.550 176.622 176.094 -0.036 0.000 1.433 59 V CA 0.208 62.489 62.300 -0.032 0.000 1.052 59 V CB 0.261 32.066 31.823 -0.030 0.000 0.895 59 V HN 0.802 nan 8.190 nan 0.000 0.438 60 G N -0.008 108.783 108.800 -0.015 0.000 2.667 60 G HA2 0.594 4.554 3.960 0.000 0.000 0.294 60 G HA3 0.594 4.554 3.960 0.000 0.000 0.294 60 G C -1.542 173.383 174.900 0.041 0.000 1.467 60 G CA 0.034 45.130 45.100 -0.007 0.000 0.852 60 G HN 0.781 nan 8.290 nan 0.000 0.521 61 V N -0.533 119.423 119.914 0.071 0.000 2.735 61 V HA 0.841 4.961 4.120 0.000 0.000 0.310 61 V C -0.351 175.849 176.094 0.175 0.000 1.061 61 V CA -1.047 61.342 62.300 0.148 0.000 0.913 61 V CB 1.707 33.650 31.823 0.200 0.000 1.005 61 V HN 0.889 nan 8.190 nan 0.000 0.428 62 L N 3.832 125.175 121.223 0.201 0.000 2.376 62 L HA 0.783 5.123 4.340 0.000 0.000 0.275 62 L C -1.318 175.650 176.870 0.164 0.000 0.987 62 L CA -0.241 54.712 54.840 0.188 0.000 0.828 62 L CB 1.787 43.924 42.059 0.130 0.000 1.249 62 L HN 1.052 nan 8.230 nan 0.000 0.409 63 D N 2.850 123.292 120.400 0.069 0.000 2.375 63 D HA 0.508 5.148 4.640 0.000 0.000 0.247 63 D C -1.106 175.140 176.300 -0.090 0.000 1.061 63 D CA -0.365 53.484 54.000 -0.252 0.000 0.834 63 D CB 1.498 41.907 40.800 -0.650 0.000 1.247 63 D HN 0.391 nan 8.370 nan 0.000 0.489 64 Y N -0.080 120.131 120.300 -0.148 0.000 2.576 64 Y HA 0.836 5.386 4.550 0.000 0.000 0.346 64 Y C -0.720 175.178 175.900 -0.004 0.000 1.018 64 Y CA -1.098 56.991 58.100 -0.019 0.000 1.050 64 Y CB 1.884 40.422 38.460 0.129 0.000 1.280 64 Y HN 0.661 nan 8.280 nan 0.000 0.474 65 S N -0.434 115.375 115.700 0.182 0.000 2.611 65 S HA 0.412 4.882 4.470 0.000 0.000 0.270 65 S C -1.390 173.247 174.600 0.062 0.000 1.131 65 S CA -1.170 57.079 58.200 0.083 0.000 0.826 65 S CB 0.747 63.906 63.200 -0.069 0.000 1.095 65 S HN 0.805 nan 8.310 nan 0.000 0.461 66 S N 1.222 116.985 115.700 0.105 0.000 2.575 66 S HA 0.068 4.538 4.470 0.000 0.000 0.295 66 S C 1.284 175.841 174.600 -0.071 0.000 1.267 66 S CA -0.419 57.834 58.200 0.089 0.000 1.074 66 S CB 0.254 63.552 63.200 0.164 0.000 0.829 66 S HN 0.762 nan 8.310 nan 0.000 0.497 67 L N 5.055 126.173 121.223 -0.175 0.000 2.127 67 L HA 0.030 4.370 4.340 0.000 0.000 0.211 67 L C -0.350 176.128 176.870 -0.653 0.000 1.089 67 L CA 1.819 56.396 54.840 -0.438 0.000 0.757 67 L CB -0.339 41.365 42.059 -0.593 0.000 0.899 67 L HN 0.653 nan 8.230 nan 0.000 0.434 68 Y N -1.849 118.340 120.300 -0.184 0.000 2.499 68 Y HA 0.426 4.976 4.550 0.000 0.000 0.347 68 Y C -1.468 174.208 175.900 -0.374 0.000 0.987 68 Y CA -2.189 55.662 58.100 -0.416 0.000 1.044 68 Y CB 0.347 38.265 38.460 -0.903 0.000 1.245 68 Y HN -0.227 nan 8.280 nan 0.000 0.461 69 P HA -0.069 nan 4.420 nan 0.000 0.217 69 P C -0.220 177.071 177.300 -0.016 0.000 1.154 69 P CA 0.988 64.074 63.100 -0.024 0.000 0.841 69 P CB 0.097 31.873 31.700 0.126 0.000 0.788 70 F N -2.535 117.497 119.950 0.138 0.000 2.380 70 F HA 0.457 4.985 4.527 0.000 0.000 0.325 70 F C -1.460 174.399 175.800 0.097 0.000 1.136 70 F CA -2.898 55.156 58.000 0.090 0.000 1.171 70 F CB -1.448 37.586 39.000 0.055 0.000 1.230 70 F HN -0.274 nan 8.300 nan 0.000 0.554 71 P HA -0.173 nan 4.420 nan 0.000 0.216 71 P C 1.661 179.081 177.300 0.200 0.000 1.150 71 P CA 2.261 65.465 63.100 0.174 0.000 0.837 71 P CB -0.160 31.620 31.700 0.133 0.000 0.786 72 S N -1.351 114.526 115.700 0.295 0.000 2.500 72 S HA -0.033 4.437 4.470 0.000 0.000 0.239 72 S C 1.752 176.507 174.600 0.259 0.000 0.989 72 S CA 1.214 59.555 58.200 0.235 0.000 0.951 72 S CB -1.318 62.003 63.200 0.202 0.000 0.759 72 S HN 0.245 nan 8.310 nan 0.000 0.523 73 G N 1.052 109.961 108.800 0.180 0.000 3.735 73 G HA2 0.245 4.205 3.960 0.000 0.000 0.283 73 G HA3 0.245 4.205 3.960 0.000 0.000 0.283 73 G C 0.963 175.998 174.900 0.225 0.000 1.007 73 G CA 0.041 45.215 45.100 0.123 0.000 0.821 73 G HN 0.661 nan 8.290 nan 0.000 0.505 74 Q N 0.451 120.407 119.800 0.260 0.000 2.436 74 Q HA -0.079 4.261 4.340 0.000 0.000 0.209 74 Q C 1.433 177.605 176.000 0.285 0.000 0.965 74 Q CA 0.779 56.711 55.803 0.215 0.000 0.910 74 Q CB -0.482 28.336 28.738 0.133 0.000 0.980 74 Q HN 0.620 nan 8.270 nan 0.000 0.491 75 H N 0.194 119.375 119.070 0.185 0.000 2.524 75 H HA 0.347 4.903 4.556 0.000 0.000 0.280 75 H C 0.032 175.602 175.328 0.404 0.000 1.018 75 H CA -0.399 55.777 56.048 0.213 0.000 1.165 75 H CB -0.030 29.803 29.762 0.118 0.000 1.411 75 H HN 0.203 nan 8.280 nan 0.000 0.569 76 I N 1.647 122.255 120.570 0.064 0.000 2.389 76 I HA 0.237 4.407 4.170 0.000 0.000 0.288 76 I C -0.387 175.718 176.117 -0.019 0.000 0.999 76 I CA -0.980 60.322 61.300 0.003 0.000 1.129 76 I CB 2.488 40.428 38.000 -0.099 0.000 1.288 76 I HN -0.082 nan 8.210 nan 0.000 0.444 77 V N 5.781 125.534 119.914 -0.268 0.000 2.713 77 V HA 0.623 4.743 4.120 0.000 0.000 0.307 77 V C -0.142 175.910 176.094 -0.070 0.000 1.052 77 V CA 0.116 62.113 62.300 -0.505 0.000 0.967 77 V CB 2.229 33.379 31.823 -1.123 0.000 1.019 77 V HN 0.891 nan 8.190 nan 0.000 0.459 78 T N 4.920 119.482 114.554 0.014 0.000 2.883 78 T HA 0.826 5.176 4.350 0.000 0.000 0.296 78 T C -1.329 173.473 174.700 0.170 0.000 1.117 78 T CA -0.334 61.811 62.100 0.076 0.000 1.006 78 T CB 1.391 70.219 68.868 -0.067 0.000 1.191 78 T HN 0.873 nan 8.240 nan 0.000 0.508 79 F N -0.663 119.209 119.950 -0.129 0.000 2.693 79 F HA 0.827 5.354 4.527 0.000 0.000 0.309 79 F C -0.406 175.316 175.800 -0.129 0.000 1.129 79 F CA -1.005 56.873 58.000 -0.203 0.000 0.948 79 F CB 0.855 39.520 39.000 -0.559 0.000 1.315 79 F HN 0.777 nan 8.300 nan 0.000 0.447 80 G N 0.878 109.666 108.800 -0.020 0.000 2.568 80 G HA2 0.755 4.715 3.960 0.000 0.000 0.313 80 G HA3 0.755 4.715 3.960 0.000 0.000 0.313 80 G C -2.077 172.975 174.900 0.253 0.000 1.227 80 G CA -1.241 43.859 45.100 0.000 0.000 0.979 80 G HN 1.110 nan 8.290 nan 0.000 0.486 81 I N -0.520 120.229 120.570 0.297 0.000 2.722 81 I HA 0.661 4.831 4.170 0.000 0.000 0.292 81 I C -1.143 175.064 176.117 0.150 0.000 1.267 81 I CA -0.926 60.529 61.300 0.259 0.000 1.036 81 I CB 2.070 40.239 38.000 0.282 0.000 1.281 81 I HN 0.796 nan 8.210 nan 0.000 0.423 82 A N 6.925 129.768 122.820 0.039 0.000 2.402 82 A HA 0.724 5.044 4.320 0.000 0.000 0.291 82 A C -1.815 175.675 177.584 -0.158 0.000 1.051 82 A CA -0.444 51.488 52.037 -0.176 0.000 0.716 82 A CB 1.592 20.440 19.000 -0.254 0.000 1.223 82 A HN 0.396 nan 8.150 nan 0.000 0.425 83 V N 2.323 122.103 119.914 -0.223 0.000 2.417 83 V HA 0.608 4.728 4.120 0.000 0.000 0.291 83 V C 0.944 176.925 176.094 -0.188 0.000 1.024 83 V CA -0.334 61.861 62.300 -0.176 0.000 0.861 83 V CB 1.350 33.061 31.823 -0.187 0.000 0.985 83 V HN 1.362 nan 8.190 nan 0.000 0.436 84 A N 3.162 125.896 122.820 -0.143 0.000 2.580 84 A HA 0.016 4.336 4.320 0.000 0.000 0.244 84 A C 1.488 178.993 177.584 -0.132 0.000 1.045 84 A CA 0.776 52.733 52.037 -0.133 0.000 0.761 84 A CB -0.204 18.739 19.000 -0.095 0.000 0.962 84 A HN 1.114 nan 8.150 nan 0.000 0.512 85 E N 2.689 122.805 120.200 -0.141 0.000 2.108 85 E HA -0.304 4.046 4.350 0.000 0.000 0.203 85 E C 1.774 178.314 176.600 -0.100 0.000 1.022 85 E CA 2.240 58.563 56.400 -0.129 0.000 0.823 85 E CB -0.091 29.536 29.700 -0.121 0.000 0.744 85 E HN 0.809 nan 8.360 nan 0.000 0.456 86 K N -0.369 119.981 120.400 -0.083 0.000 2.439 86 K HA -0.094 4.226 4.320 0.000 0.000 0.197 86 K C 0.636 177.200 176.600 -0.061 0.000 1.041 86 K CA 1.117 57.365 56.287 -0.065 0.000 0.970 86 K CB 0.255 32.722 32.500 -0.055 0.000 0.773 86 K HN 0.110 nan 8.250 nan 0.000 0.479 87 E N 1.147 121.305 120.200 -0.070 0.000 2.501 87 E HA 0.111 4.461 4.350 0.000 0.000 0.200 87 E C -0.221 176.335 176.600 -0.073 0.000 1.016 87 E CA -0.158 56.205 56.400 -0.062 0.000 0.921 87 E CB 0.561 30.227 29.700 -0.056 0.000 1.034 87 E HN 0.247 nan 8.360 nan 0.000 0.468 88 R N 1.158 121.604 120.500 -0.090 0.000 2.679 88 R HA 0.177 4.517 4.340 0.000 0.000 0.269 88 R C 0.467 176.722 176.300 -0.076 0.000 1.076 88 R CA -0.353 55.683 56.100 -0.106 0.000 1.160 88 R CB 0.506 30.727 30.300 -0.132 0.000 1.054 88 R HN -0.139 nan 8.270 nan 0.000 0.507 89 R N 0.649 121.106 120.500 -0.073 0.000 3.875 89 R HA -0.189 4.151 4.340 0.000 0.000 0.321 89 R C -0.270 176.015 176.300 -0.024 0.000 1.196 89 R CA 1.140 57.217 56.100 -0.039 0.000 0.868 89 R CB -1.632 28.647 30.300 -0.035 0.000 1.333 89 R HN 0.712 nan 8.270 nan 0.000 0.522 90 K N -0.465 119.919 120.400 -0.027 0.000 2.358 90 K HA 0.227 4.548 4.320 0.000 0.000 0.200 90 K C 1.178 177.778 176.600 -0.001 0.000 1.030 90 K CA 0.620 56.898 56.287 -0.015 0.000 1.097 90 K CB 0.895 33.382 32.500 -0.022 0.000 0.862 90 K HN 0.409 nan 8.250 nan 0.000 0.534 91 G N 1.525 110.330 108.800 0.009 0.000 2.194 91 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 91 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 91 G C 0.899 175.821 174.900 0.038 0.000 0.987 91 G CA 0.103 45.223 45.100 0.033 0.000 0.635 91 G HN 0.204 nan 8.290 nan 0.000 0.520 92 I N 1.283 121.860 120.570 0.012 0.000 2.163 92 I HA -0.091 4.079 4.170 0.000 0.000 0.243 92 I C 3.059 179.194 176.117 0.030 0.000 1.085 92 I CA 1.854 63.159 61.300 0.009 0.000 1.347 92 I CB -0.701 37.287 38.000 -0.020 0.000 1.044 92 I HN 0.276 nan 8.210 nan 0.000 0.408 93 G N 0.711 109.514 108.800 0.005 0.000 2.476 93 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 93 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 93 G C 1.803 176.864 174.900 0.269 0.000 1.164 93 G CA 0.904 46.028 45.100 0.039 0.000 0.768 93 G HN 0.306 nan 8.290 nan 0.000 0.560 94 R N 0.593 121.262 120.500 0.282 0.000 2.120 94 R HA 0.055 4.395 4.340 0.000 0.000 0.234 94 R C 2.796 179.167 176.300 0.119 0.000 1.123 94 R CA 1.336 57.563 56.100 0.212 0.000 0.975 94 R CB -0.306 30.077 30.300 0.139 0.000 0.866 94 R HN 0.321 nan 8.270 nan 0.000 0.446 95 A N 0.817 123.693 122.820 0.093 0.000 1.929 95 A HA -0.092 4.229 4.320 0.000 0.000 0.216 95 A C 1.931 179.555 177.584 0.067 0.000 1.176 95 A CA 0.676 52.751 52.037 0.062 0.000 0.628 95 A CB -0.297 18.731 19.000 0.048 0.000 0.816 95 A HN 0.225 nan 8.150 nan 0.000 0.444 96 L N -0.232 121.042 121.223 0.084 0.000 1.994 96 L HA -0.128 4.212 4.340 0.000 0.000 0.208 96 L C 2.663 179.584 176.870 0.085 0.000 1.071 96 L CA 1.580 56.473 54.840 0.089 0.000 0.745 96 L CB -1.169 40.946 42.059 0.094 0.000 0.892 96 L HN 0.222 nan 8.230 nan 0.000 0.431 97 V N -0.781 119.191 119.914 0.097 0.000 2.343 97 V HA -0.306 3.815 4.120 0.000 0.000 0.247 97 V C 2.536 178.656 176.094 0.043 0.000 1.051 97 V CA 1.410 63.749 62.300 0.065 0.000 1.036 97 V CB -0.555 31.350 31.823 0.135 0.000 0.654 97 V HN 0.521 nan 8.190 nan 0.000 0.451 98 Q N -0.560 119.252 119.800 0.020 0.000 2.096 98 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 98 Q C 2.265 178.236 176.000 -0.048 0.000 0.982 98 Q CA 1.826 57.611 55.803 -0.031 0.000 0.850 98 Q CB -0.224 28.506 28.738 -0.012 0.000 0.901 98 Q HN 0.584 nan 8.270 nan 0.000 0.422 99 I N -0.021 120.546 120.570 -0.004 0.000 2.252 99 I HA -0.246 3.924 4.170 0.000 0.000 0.245 99 I C 2.181 178.267 176.117 -0.051 0.000 1.102 99 I CA 0.867 62.161 61.300 -0.011 0.000 1.385 99 I CB -0.246 37.776 38.000 0.036 0.000 1.064 99 I HN 0.184 nan 8.210 nan 0.000 0.414 100 F N 1.633 121.472 119.950 -0.185 0.000 2.069 100 F HA -0.268 4.259 4.527 0.000 0.000 0.298 100 F C 2.116 177.694 175.800 -0.370 0.000 1.113 100 F CA 1.627 59.423 58.000 -0.340 0.000 1.214 100 F CB -0.492 38.245 39.000 -0.439 0.000 0.978 100 F HN -0.107 nan 8.300 nan 0.000 0.474 101 L N 1.091 121.952 121.223 -0.603 0.000 2.189 101 L HA -0.258 4.082 4.340 0.000 0.000 0.214 101 L C 2.130 178.715 176.870 -0.476 0.000 1.097 101 L CA 1.904 56.344 54.840 -0.666 0.000 0.764 101 L CB -1.845 39.967 42.059 -0.411 0.000 0.900 101 L HN 0.359 nan 8.230 nan 0.000 0.436 102 N N -0.682 117.820 118.700 -0.330 0.000 2.148 102 N HA -0.148 4.592 4.740 0.000 0.000 0.186 102 N C 1.657 177.041 175.510 -0.211 0.000 1.031 102 N CA 0.919 53.844 53.050 -0.209 0.000 0.848 102 N CB 0.040 38.450 38.487 -0.128 0.000 1.005 102 N HN 0.142 nan 8.380 nan 0.000 0.427 103 E N -0.291 119.766 120.200 -0.239 0.000 2.273 103 E HA -0.093 4.257 4.350 0.000 0.000 0.198 103 E C 1.121 177.597 176.600 -0.207 0.000 1.002 103 E CA 0.538 56.824 56.400 -0.191 0.000 0.828 103 E CB -0.046 29.548 29.700 -0.176 0.000 0.747 103 E HN 0.235 nan 8.360 nan 0.000 0.491 104 V N 0.530 120.243 119.914 -0.336 0.000 3.604 104 V HA -0.042 4.078 4.120 0.000 0.000 0.277 104 V C 1.598 177.630 176.094 -0.104 0.000 1.399 104 V CA 0.461 62.603 62.300 -0.263 0.000 1.034 104 V CB 0.191 31.573 31.823 -0.734 0.000 0.824 104 V HN 0.243 nan 8.190 nan 0.000 0.439 105 K N 0.668 120.980 120.400 -0.147 0.000 2.525 105 K HA 0.024 4.344 4.320 0.000 0.000 0.192 105 K C 1.586 178.170 176.600 -0.026 0.000 1.029 105 K CA 1.202 57.448 56.287 -0.069 0.000 1.029 105 K CB -0.050 32.402 32.500 -0.080 0.000 0.814 105 K HN 0.501 nan 8.250 nan 0.000 0.503 106 S N 0.268 115.949 115.700 -0.031 0.000 2.502 106 S HA 0.021 4.491 4.470 0.000 0.000 0.228 106 S C 1.153 175.723 174.600 -0.049 0.000 1.061 106 S CA 0.052 58.232 58.200 -0.033 0.000 0.935 106 S CB 0.045 63.221 63.200 -0.040 0.000 0.809 106 S HN 0.192 nan 8.310 nan 0.000 0.510 107 D N 0.172 120.531 120.400 -0.069 0.000 2.305 107 D HA 0.235 4.875 4.640 0.000 0.000 0.206 107 D C -0.351 175.687 176.300 -0.436 0.000 0.974 107 D CA 0.683 54.532 54.000 -0.252 0.000 0.871 107 D CB 0.085 40.695 40.800 -0.315 0.000 0.947 107 D HN 0.453 nan 8.370 nan 0.000 0.516 108 Y N -0.317 119.993 120.300 0.017 0.000 2.634 108 Y HA 0.340 4.890 4.550 0.000 0.000 0.340 108 Y C 1.226 177.160 175.900 0.057 0.000 1.058 108 Y CA -0.796 57.337 58.100 0.055 0.000 1.081 108 Y CB 1.494 39.978 38.460 0.040 0.000 1.295 108 Y HN -0.391 nan 8.280 nan 0.000 0.487 109 Q N 0.389 120.358 119.800 0.281 0.000 2.350 109 Q HA 0.198 4.538 4.340 0.000 0.000 0.225 109 Q C -0.339 175.757 176.000 0.159 0.000 0.878 109 Q CA 0.215 56.134 55.803 0.193 0.000 0.935 109 Q CB 1.376 30.251 28.738 0.228 0.000 1.099 109 Q HN 0.393 nan 8.270 nan 0.000 0.527 110 K N 0.695 121.198 120.400 0.171 0.000 2.565 110 K HA 0.349 4.669 4.320 0.000 0.000 0.251 110 K C -1.590 175.080 176.600 0.118 0.000 0.956 110 K CA -0.382 55.977 56.287 0.120 0.000 0.809 110 K CB 2.135 34.688 32.500 0.089 0.000 1.267 110 K HN -0.162 nan 8.250 nan 0.000 0.438 111 V N 4.871 124.890 119.914 0.175 0.000 2.539 111 V HA 0.561 4.681 4.120 0.000 0.000 0.292 111 V C -0.224 176.011 176.094 0.235 0.000 1.045 111 V CA -0.866 61.585 62.300 0.251 0.000 0.945 111 V CB 1.332 33.427 31.823 0.453 0.000 0.993 111 V HN 0.731 nan 8.190 nan 0.000 0.464 112 L N 5.828 127.147 121.223 0.160 0.000 2.464 112 L HA 0.794 5.134 4.340 0.000 0.000 0.266 112 L C -1.289 175.557 176.870 -0.041 0.000 0.965 112 L CA -0.496 54.381 54.840 0.062 0.000 0.833 112 L CB 1.830 43.886 42.059 -0.006 0.000 1.296 112 L HN 0.794 nan 8.230 nan 0.000 0.405 113 I N -0.478 120.013 120.570 -0.131 0.000 2.969 113 I HA 0.531 4.701 4.170 0.000 0.000 0.307 113 I C -0.942 175.037 176.117 -0.231 0.000 1.149 113 I CA -0.543 60.609 61.300 -0.247 0.000 1.008 113 I CB 2.083 39.744 38.000 -0.566 0.000 1.232 113 I HN 0.432 nan 8.210 nan 0.000 0.435 114 H N 2.481 121.470 119.070 -0.135 0.000 2.463 114 H HA 0.803 5.359 4.556 0.000 0.000 0.332 114 H C -1.086 174.239 175.328 -0.006 0.000 1.127 114 H CA -0.896 55.131 56.048 -0.035 0.000 1.238 114 H CB 2.450 32.207 29.762 -0.007 0.000 1.478 114 H HN 0.435 nan 8.280 nan 0.000 0.499 115 V N 4.126 124.164 119.914 0.206 0.000 2.733 115 V HA 0.147 4.267 4.120 0.000 0.000 0.306 115 V C 0.136 176.357 176.094 0.212 0.000 1.084 115 V CA -0.815 61.615 62.300 0.217 0.000 0.905 115 V CB 2.372 34.378 31.823 0.306 0.000 1.010 115 V HN 0.558 nan 8.190 nan 0.000 0.424 116 L N 2.960 124.280 121.223 0.162 0.000 2.456 116 L HA 0.153 4.493 4.340 0.000 0.000 0.272 116 L C 1.831 178.795 176.870 0.157 0.000 1.189 116 L CA 0.230 55.163 54.840 0.155 0.000 0.846 116 L CB 1.408 43.522 42.059 0.091 0.000 1.111 116 L HN 0.969 nan 8.230 nan 0.000 0.475 117 S N -0.808 114.985 115.700 0.155 0.000 2.469 117 S HA -0.142 4.328 4.470 0.000 0.000 0.238 117 S C 1.575 176.237 174.600 0.103 0.000 0.998 117 S CA 0.844 59.125 58.200 0.135 0.000 0.957 117 S CB -0.260 63.012 63.200 0.121 0.000 0.764 117 S HN 0.814 nan 8.310 nan 0.000 0.514 118 S N 0.810 116.562 115.700 0.088 0.000 2.548 118 S HA 0.173 4.643 4.470 0.000 0.000 0.215 118 S C 0.744 175.373 174.600 0.047 0.000 0.976 118 S CA -0.215 58.018 58.200 0.056 0.000 0.908 118 S CB -0.530 62.692 63.200 0.035 0.000 0.781 118 S HN 0.415 nan 8.310 nan 0.000 0.519 119 N N 2.100 120.840 118.700 0.067 0.000 3.229 119 N HA 0.224 4.965 4.740 0.000 0.000 0.275 119 N C 0.777 176.319 175.510 0.053 0.000 1.225 119 N CA -0.093 52.989 53.050 0.054 0.000 1.119 119 N CB 0.627 39.160 38.487 0.076 0.000 1.392 119 N HN 0.285 nan 8.380 nan 0.000 0.520 120 Q N 1.039 120.862 119.800 0.038 0.000 2.224 120 Q HA -0.083 4.257 4.340 0.000 0.000 0.203 120 Q C 1.175 177.185 176.000 0.017 0.000 0.970 120 Q CA 1.427 57.255 55.803 0.041 0.000 0.865 120 Q CB 0.246 29.005 28.738 0.035 0.000 0.922 120 Q HN 0.582 nan 8.270 nan 0.000 0.445 121 E N -0.544 119.648 120.200 -0.014 0.000 2.047 121 E HA -0.163 4.188 4.350 0.000 0.000 0.191 121 E C 1.916 178.479 176.600 -0.063 0.000 0.987 121 E CA 1.091 57.464 56.400 -0.044 0.000 0.799 121 E CB -0.431 29.218 29.700 -0.085 0.000 0.752 121 E HN 0.387 nan 8.360 nan 0.000 0.449 122 A N 1.959 124.729 122.820 -0.085 0.000 1.908 122 A HA -0.134 4.186 4.320 0.000 0.000 0.218 122 A C 2.649 180.175 177.584 -0.096 0.000 1.181 122 A CA 1.529 53.477 52.037 -0.149 0.000 0.627 122 A CB -0.889 18.086 19.000 -0.041 0.000 0.818 122 A HN 0.133 nan 8.150 nan 0.000 0.445 123 V N -0.083 119.840 119.914 0.016 0.000 2.255 123 V HA -0.246 3.874 4.120 0.000 0.000 0.247 123 V C 2.524 178.600 176.094 -0.030 0.000 1.051 123 V CA 1.918 64.224 62.300 0.010 0.000 1.018 123 V CB -0.799 31.093 31.823 0.115 0.000 0.641 123 V HN 0.482 nan 8.190 nan 0.000 0.445 124 L N -0.809 120.423 121.223 0.014 0.000 2.013 124 L HA -0.194 4.146 4.340 0.000 0.000 0.212 124 L C 2.228 179.107 176.870 0.015 0.000 1.073 124 L CA 2.023 56.877 54.840 0.024 0.000 0.753 124 L CB -1.553 40.526 42.059 0.033 0.000 0.890 124 L HN 0.416 nan 8.230 nan 0.000 0.432 125 F N -0.514 119.328 119.950 -0.179 0.000 2.065 125 F HA -0.324 4.203 4.527 0.000 0.000 0.298 125 F C 2.457 178.132 175.800 -0.208 0.000 1.112 125 F CA 1.668 59.523 58.000 -0.241 0.000 1.212 125 F CB -0.593 38.167 39.000 -0.401 0.000 0.975 125 F HN 0.081 nan 8.300 nan 0.000 0.476 126 Y N 0.894 121.019 120.300 -0.292 0.000 2.293 126 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 126 Y C 2.409 178.193 175.900 -0.194 0.000 1.137 126 Y CA 1.244 59.069 58.100 -0.457 0.000 1.202 126 Y CB -0.959 37.074 38.460 -0.713 0.000 0.990 126 Y HN 0.065 nan 8.280 nan 0.000 0.537 127 K N 0.138 120.520 120.400 -0.030 0.000 1.991 127 K HA -0.251 4.069 4.320 0.000 0.000 0.212 127 K C 2.119 178.754 176.600 0.059 0.000 1.049 127 K CA 1.759 58.081 56.287 0.059 0.000 0.932 127 K CB -0.266 32.270 32.500 0.059 0.000 0.717 127 K HN 0.011 nan 8.250 nan 0.000 0.441 128 K N 1.391 121.788 120.400 -0.005 0.000 2.218 128 K HA -0.081 4.239 4.320 0.000 0.000 0.205 128 K C 1.656 178.252 176.600 -0.008 0.000 1.046 128 K CA 1.075 57.355 56.287 -0.012 0.000 0.933 128 K CB -0.101 32.377 32.500 -0.037 0.000 0.728 128 K HN 0.102 nan 8.250 nan 0.000 0.454 129 L N -1.615 119.600 121.223 -0.013 0.000 2.591 129 L HA 0.160 4.500 4.340 0.000 0.000 0.228 129 L C 1.089 178.065 176.870 0.177 0.000 1.133 129 L CA 0.466 55.334 54.840 0.046 0.000 0.880 129 L CB 0.136 42.203 42.059 0.013 0.000 1.033 129 L HN 0.557 nan 8.230 nan 0.000 0.450 130 G N -0.630 108.294 108.800 0.207 0.000 2.213 130 G HA2 -0.280 3.680 3.960 0.000 0.000 0.226 130 G HA3 -0.280 3.680 3.960 0.000 0.000 0.226 130 G C 0.244 175.285 174.900 0.235 0.000 0.992 130 G CA -0.564 44.659 45.100 0.206 0.000 0.632 130 G HN 0.140 nan 8.290 nan 0.000 0.511 131 F N 2.307 122.413 119.950 0.259 0.000 2.602 131 F HA 0.377 4.904 4.527 0.000 0.000 0.367 131 F C 0.823 176.781 175.800 0.263 0.000 1.126 131 F CA 0.335 58.502 58.000 0.279 0.000 1.321 131 F CB 0.530 39.640 39.000 0.184 0.000 1.094 131 F HN -0.030 nan 8.300 nan 0.000 0.594 132 D N 2.605 123.250 120.400 0.409 0.000 2.198 132 D HA 0.243 4.883 4.640 0.000 0.000 0.247 132 D C -0.809 175.672 176.300 0.301 0.000 1.010 132 D CA -0.550 53.627 54.000 0.295 0.000 0.880 132 D CB 2.310 43.176 40.800 0.111 0.000 1.209 132 D HN 0.244 nan 8.370 nan 0.000 0.451 133 L N 2.111 123.392 121.223 0.097 0.000 2.325 133 L HA 0.146 4.486 4.340 0.000 0.000 0.284 133 L C 1.128 177.859 176.870 -0.231 0.000 1.089 133 L CA 0.357 54.950 54.840 -0.412 0.000 0.836 133 L CB 0.636 42.430 42.059 -0.441 0.000 1.184 133 L HN 0.450 nan 8.230 nan 0.000 0.444 134 E N 4.279 124.334 120.200 -0.241 0.000 2.102 134 E HA 0.349 4.699 4.350 0.000 0.000 0.190 134 E C -0.009 176.516 176.600 -0.125 0.000 0.971 134 E CA 0.693 57.018 56.400 -0.125 0.000 0.821 134 E CB 0.392 30.045 29.700 -0.079 0.000 0.777 134 E HN 0.786 nan 8.360 nan 0.000 0.460 135 A N -0.023 122.693 122.820 -0.173 0.000 2.612 135 A HA 0.650 4.970 4.320 0.000 0.000 0.293 135 A C -1.363 176.151 177.584 -0.117 0.000 1.075 135 A CA -0.706 51.261 52.037 -0.116 0.000 0.680 135 A CB 1.577 20.528 19.000 -0.082 0.000 1.279 135 A HN 0.097 nan 8.150 nan 0.000 0.411 136 R N 1.592 122.053 120.500 -0.064 0.000 2.510 136 R HA 0.551 4.891 4.340 0.000 0.000 0.294 136 R C -1.975 174.317 176.300 -0.013 0.000 1.056 136 R CA -0.497 55.583 56.100 -0.034 0.000 0.918 136 R CB 0.915 31.199 30.300 -0.027 0.000 1.187 136 R HN 0.691 nan 8.270 nan 0.000 0.437 137 L N 4.798 126.023 121.223 0.003 0.000 2.262 137 L HA 0.337 4.677 4.340 0.000 0.000 0.288 137 L C 0.516 177.377 176.870 -0.014 0.000 1.035 137 L CA -0.764 54.069 54.840 -0.012 0.000 0.820 137 L CB 1.564 43.614 42.059 -0.015 0.000 1.204 137 L HN 0.689 nan 8.230 nan 0.000 0.424 138 T N -0.151 114.389 114.554 -0.024 0.000 2.897 138 T HA 0.223 4.573 4.350 0.000 0.000 0.294 138 T C 0.470 175.148 174.700 -0.037 0.000 1.004 138 T CA -0.812 61.279 62.100 -0.015 0.000 1.106 138 T CB 0.915 69.769 68.868 -0.023 0.000 0.949 138 T HN 0.637 nan 8.240 nan 0.000 0.520 139 K N 0.897 121.303 120.400 0.009 0.000 3.071 139 K HA -0.257 4.063 4.320 0.000 0.000 0.262 139 K C 0.843 177.449 176.600 0.009 0.000 0.977 139 K CA 0.510 56.815 56.287 0.030 0.000 0.721 139 K CB -1.122 31.253 32.500 -0.208 0.000 1.293 139 K HN 0.670 nan 8.250 nan 0.000 0.475 140 Q N -0.205 119.555 119.800 -0.066 0.000 2.172 140 Q HA 0.101 4.441 4.340 0.000 0.000 0.200 140 Q C -0.158 175.511 176.000 -0.553 0.000 0.964 140 Q CA 1.516 57.084 55.803 -0.392 0.000 0.855 140 Q CB 0.348 28.744 28.738 -0.570 0.000 0.918 140 Q HN 0.401 nan 8.270 nan 0.000 0.444 141 F N -1.602 118.480 119.950 0.219 0.000 2.588 141 F HA 0.367 4.894 4.527 0.000 0.000 0.310 141 F C -1.017 174.923 175.800 0.233 0.000 1.082 141 F CA -1.376 56.740 58.000 0.195 0.000 0.929 141 F CB 1.312 40.370 39.000 0.096 0.000 1.254 141 F HN -0.236 nan 8.300 nan 0.000 0.455 142 F N 4.347 124.402 119.950 0.175 0.000 2.325 142 F HA 0.721 5.248 4.527 0.000 0.000 0.369 142 F C -1.462 174.304 175.800 -0.057 0.000 1.095 142 F CA -0.650 57.267 58.000 -0.138 0.000 1.082 142 F CB 0.357 39.157 39.000 -0.334 0.000 1.289 142 F HN 0.251 nan 8.300 nan 0.000 0.462 143 L N 5.960 126.961 121.223 -0.371 0.000 2.386 143 L HA 0.427 4.768 4.340 0.000 0.000 0.271 143 L C 0.085 176.719 176.870 -0.394 0.000 0.993 143 L CA -1.167 53.509 54.840 -0.272 0.000 0.819 143 L CB 2.064 44.052 42.059 -0.118 0.000 1.294 143 L HN 0.491 nan 8.230 nan 0.000 0.414 144 K N 2.004 122.237 120.400 -0.278 0.000 3.035 144 K HA -0.240 4.081 4.320 0.000 0.000 0.262 144 K C 0.782 177.195 176.600 -0.311 0.000 1.024 144 K CA 0.645 56.798 56.287 -0.224 0.000 0.748 144 K CB -1.614 30.797 32.500 -0.149 0.000 1.247 144 K HN 1.185 nan 8.250 nan 0.000 0.482 145 G N -0.243 108.244 108.800 -0.521 0.000 2.143 145 G HA2 -0.321 3.639 3.960 0.000 0.000 0.249 145 G HA3 -0.321 3.639 3.960 0.000 0.000 0.249 145 G C -0.176 174.314 174.900 -0.683 0.000 0.981 145 G CA 0.758 45.573 45.100 -0.474 0.000 0.665 145 G HN 0.442 nan 8.290 nan 0.000 0.528 146 Q N -1.678 117.462 119.800 -1.100 0.000 2.462 146 Q HA 0.550 4.890 4.340 0.000 0.000 0.285 146 Q C -1.223 174.378 176.000 -0.665 0.000 1.035 146 Q CA -1.031 54.397 55.803 -0.625 0.000 0.799 146 Q CB 1.615 30.204 28.738 -0.248 0.000 1.452 146 Q HN 0.187 nan 8.270 nan 0.000 0.404 147 Y N 0.336 120.643 120.300 0.012 0.000 2.335 147 Y HA 0.328 4.879 4.550 0.000 0.000 0.331 147 Y C 0.002 175.948 175.900 0.076 0.000 1.094 147 Y CA -0.180 58.003 58.100 0.138 0.000 1.253 147 Y CB 0.922 39.496 38.460 0.192 0.000 1.203 147 Y HN 0.227 nan 8.280 nan 0.000 0.508 148 V N 3.740 123.820 119.914 0.277 0.000 2.715 148 V HA 0.326 4.446 4.120 0.000 0.000 0.310 148 V C -0.401 175.832 176.094 0.233 0.000 1.054 148 V CA -1.152 61.278 62.300 0.216 0.000 0.928 148 V CB 1.990 33.927 31.823 0.190 0.000 1.007 148 V HN 0.603 nan 8.190 nan 0.000 0.437 149 D N 1.511 122.019 120.400 0.179 0.000 2.348 149 D HA 0.415 5.055 4.640 0.000 0.000 0.249 149 D C -0.723 175.703 176.300 0.211 0.000 1.110 149 D CA -0.108 53.981 54.000 0.149 0.000 0.967 149 D CB 1.243 42.105 40.800 0.102 0.000 1.139 149 D HN 0.621 nan 8.370 nan 0.000 0.466 150 D N 0.204 120.712 120.400 0.181 0.000 2.391 150 D HA 0.390 5.030 4.640 0.000 0.000 0.245 150 D C -1.161 175.231 176.300 0.152 0.000 1.069 150 D CA -0.478 53.677 54.000 0.258 0.000 0.831 150 D CB 0.653 41.643 40.800 0.317 0.000 1.204 150 D HN 0.149 nan 8.370 nan 0.000 0.503 151 L N 3.877 125.187 121.223 0.145 0.000 2.329 151 L HA 0.562 4.902 4.340 0.000 0.000 0.279 151 L C -0.112 176.728 176.870 -0.050 0.000 1.014 151 L CA -0.920 53.935 54.840 0.025 0.000 0.814 151 L CB 1.913 44.021 42.059 0.082 0.000 1.257 151 L HN 0.304 nan 8.230 nan 0.000 0.424 152 I N 2.563 123.005 120.570 -0.213 0.000 2.362 152 I HA 0.351 4.521 4.170 0.000 0.000 0.289 152 I C -1.042 174.889 176.117 -0.310 0.000 0.994 152 I CA -0.523 60.617 61.300 -0.266 0.000 1.158 152 I CB 1.204 39.039 38.000 -0.275 0.000 1.315 152 I HN 0.435 nan 8.210 nan 0.000 0.451 153 Y N 3.824 124.052 120.300 -0.121 0.000 2.468 153 Y HA 0.528 5.079 4.550 0.000 0.000 0.342 153 Y C 0.356 176.303 175.900 0.078 0.000 1.021 153 Y CA -0.449 57.637 58.100 -0.022 0.000 1.079 153 Y CB 2.309 40.693 38.460 -0.126 0.000 1.226 153 Y HN 0.580 nan 8.280 nan 0.000 0.460 154 S N 1.498 117.425 115.700 0.378 0.000 2.564 154 S HA 0.600 5.070 4.470 0.000 0.000 0.274 154 S C -1.972 172.789 174.600 0.269 0.000 1.124 154 S CA -0.878 57.507 58.200 0.308 0.000 0.869 154 S CB 1.834 65.110 63.200 0.127 0.000 1.105 154 S HN 0.573 nan 8.310 nan 0.000 0.472 155 Y N 1.526 121.812 120.300 -0.022 0.000 2.326 155 Y HA 0.426 4.976 4.550 0.000 0.000 0.329 155 Y C -0.801 175.021 175.900 -0.130 0.000 0.973 155 Y CA -0.598 57.327 58.100 -0.292 0.000 1.162 155 Y CB 1.428 39.428 38.460 -0.767 0.000 1.147 155 Y HN 0.863 nan 8.280 nan 0.000 0.456 156 D N 6.625 126.746 120.400 -0.464 0.000 2.416 156 D HA 0.066 4.706 4.640 0.000 0.000 0.240 156 D C 0.930 177.083 176.300 -0.244 0.000 1.250 156 D CA 0.464 54.308 54.000 -0.260 0.000 0.967 156 D CB 0.397 41.057 40.800 -0.234 0.000 1.059 156 D HN 0.836 nan 8.370 nan 0.000 0.512 157 L N 2.233 123.451 121.223 -0.008 0.000 1.971 157 L HA -0.175 4.165 4.340 0.000 0.000 0.215 157 L C 1.565 178.436 176.870 0.003 0.000 1.072 157 L CA 1.195 56.074 54.840 0.066 0.000 0.758 157 L CB -0.565 41.553 42.059 0.099 0.000 0.889 157 L HN 0.450 nan 8.230 nan 0.000 0.433 158 E N 0.000 120.200 120.200 -0.000 0.000 2.725 158 E HA 0.000 4.350 4.350 0.000 0.000 0.291 158 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 158 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440