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_B 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 DLIYSYDLEA AY 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 0.003 0.000 1.055 0 S CA 0.000 58.201 58.200 0.002 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 I N 2.182 122.775 120.570 0.037 0.000 2.385 3 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 3 I C 0.152 176.303 176.117 0.056 0.000 0.988 3 I CA 0.138 61.469 61.300 0.051 0.000 1.265 3 I CB 1.683 39.718 38.000 0.060 0.000 1.388 3 I HN 0.749 nan 8.210 nan 0.000 0.480 4 S N 5.449 121.190 115.700 0.068 0.000 2.615 4 S HA 0.666 5.136 4.470 -0.000 0.000 0.269 4 S C -2.971 171.686 174.600 0.095 0.000 1.161 4 S CA -1.340 56.903 58.200 0.071 0.000 0.817 4 S CB 1.689 64.919 63.200 0.050 0.000 1.131 4 S HN 0.186 nan 8.310 nan 0.000 0.467 8 L N 0.638 121.695 121.223 -0.275 0.000 2.103 8 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 8 L C 2.319 179.064 176.870 -0.208 0.000 1.080 8 L CA 2.353 57.023 54.840 -0.283 0.000 0.764 8 L CB -0.204 41.794 42.059 -0.102 0.000 0.890 8 L HN 0.952 nan 8.230 nan 0.000 0.435 9 S N -2.392 113.226 115.700 -0.138 0.000 2.527 9 S HA -0.086 4.384 4.470 -0.000 0.000 0.222 9 S C 1.305 175.841 174.600 -0.107 0.000 0.985 9 S CA 0.482 58.622 58.200 -0.100 0.000 0.921 9 S CB -0.156 63.007 63.200 -0.063 0.000 0.772 9 S HN 0.335 nan 8.310 nan 0.000 0.529 10 D N 1.430 121.748 120.400 -0.137 0.000 2.363 10 D HA 0.215 4.855 4.640 -0.000 0.000 0.226 10 D C 1.475 177.688 176.300 -0.145 0.000 1.020 10 D CA 0.223 54.150 54.000 -0.123 0.000 0.892 10 D CB -0.145 40.579 40.800 -0.126 0.000 0.900 10 D HN 0.463 nan 8.370 nan 0.000 0.531 11 I N 0.614 121.075 120.570 -0.182 0.000 2.286 11 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 11 I C 2.065 178.108 176.117 -0.122 0.000 1.104 11 I CA 0.926 62.105 61.300 -0.201 0.000 1.397 11 I CB 0.020 37.867 38.000 -0.256 0.000 1.072 11 I HN -0.060 nan 8.210 nan 0.000 0.417 12 E N 0.267 120.412 120.200 -0.092 0.000 2.160 12 E HA -0.302 4.047 4.350 -0.000 0.000 0.195 12 E C 2.110 178.680 176.600 -0.051 0.000 0.991 12 E CA 1.067 57.430 56.400 -0.061 0.000 0.810 12 E CB -0.073 29.598 29.700 -0.050 0.000 0.742 12 E HN 0.484 nan 8.360 nan 0.000 0.466 13 Q N 0.137 119.903 119.800 -0.057 0.000 2.230 13 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 13 Q C 2.104 178.079 176.000 -0.040 0.000 0.963 13 Q CA 0.684 56.459 55.803 -0.046 0.000 0.866 13 Q CB 0.383 29.092 28.738 -0.047 0.000 0.931 13 Q HN 0.153 nan 8.270 nan 0.000 0.452 14 V N -0.467 119.418 119.914 -0.047 0.000 2.407 14 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 14 V C 2.160 178.258 176.094 0.006 0.000 1.041 14 V CA 1.062 63.350 62.300 -0.020 0.000 1.040 14 V CB -0.158 31.641 31.823 -0.040 0.000 0.671 14 V HN 0.181 nan 8.190 nan 0.000 0.455 15 V N 0.228 120.137 119.914 -0.008 0.000 2.392 15 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 15 V C 2.556 178.658 176.094 0.013 0.000 1.059 15 V CA 2.356 64.665 62.300 0.015 0.000 1.051 15 V CB -0.590 31.230 31.823 -0.005 0.000 0.658 15 V HN 0.602 nan 8.190 nan 0.000 0.455 16 E N 0.279 120.473 120.200 -0.011 0.000 2.047 16 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 16 E C 1.938 178.516 176.600 -0.036 0.000 0.987 16 E CA 1.357 57.744 56.400 -0.022 0.000 0.799 16 E CB -0.427 29.255 29.700 -0.030 0.000 0.752 16 E HN 0.448 nan 8.360 nan 0.000 0.449 17 L N 0.920 122.118 121.223 -0.042 0.000 2.093 17 L HA -0.086 4.253 4.340 -0.000 0.000 0.208 17 L C 1.817 178.611 176.870 -0.126 0.000 1.085 17 L CA 1.841 56.634 54.840 -0.079 0.000 0.755 17 L CB -0.380 41.639 42.059 -0.066 0.000 0.904 17 L HN 0.140 nan 8.230 nan 0.000 0.435 18 E N -0.526 119.645 120.200 -0.047 0.000 2.072 18 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 18 E C 1.649 178.234 176.600 -0.026 0.000 0.982 18 E CA 1.086 57.471 56.400 -0.026 0.000 0.803 18 E CB -0.233 29.656 29.700 0.315 0.000 0.755 18 E HN 0.540 nan 8.360 nan 0.000 0.453 19 N N 0.971 119.696 118.700 0.041 0.000 2.459 19 N HA -0.059 4.680 4.740 -0.000 0.000 0.181 19 N C 1.122 176.619 175.510 -0.021 0.000 1.046 19 N CA 0.758 53.841 53.050 0.055 0.000 0.904 19 N CB 0.108 38.624 38.487 0.049 0.000 0.964 19 N HN 0.146 nan 8.380 nan 0.000 0.444 20 K N -0.921 119.428 120.400 -0.085 0.000 2.393 20 K HA 0.163 4.483 4.320 -0.000 0.000 0.193 20 K C 1.011 177.501 176.600 -0.183 0.000 1.026 20 K CA 0.501 56.723 56.287 -0.108 0.000 1.064 20 K CB 0.539 32.979 32.500 -0.101 0.000 0.833 20 K HN 0.011 nan 8.250 nan 0.000 0.521 21 T N -0.385 113.980 114.554 -0.316 0.000 3.038 21 T HA 0.054 4.404 4.350 -0.000 0.000 0.244 21 T C -0.148 174.233 174.700 -0.532 0.000 1.016 21 T CA 0.017 61.801 62.100 -0.528 0.000 1.098 21 T CB 0.125 68.486 68.868 -0.845 0.000 0.954 21 T HN 0.184 nan 8.240 nan 0.000 0.469 22 W N 3.449 124.715 121.300 -0.056 0.000 2.345 22 W HA 0.500 5.159 4.660 -0.000 0.000 0.308 22 W C 0.703 177.184 176.519 -0.064 0.000 1.273 22 W CA -0.805 56.502 57.345 -0.063 0.000 1.243 22 W CB 0.543 29.967 29.460 -0.061 0.000 1.260 22 W HN 0.116 nan 8.180 nan 0.000 0.509 23 S N 0.539 116.349 115.700 0.184 0.000 2.851 23 S HA 0.367 4.837 4.470 -0.000 0.000 0.317 23 S C 0.487 175.115 174.600 0.046 0.000 1.144 23 S CA -0.919 57.324 58.200 0.072 0.000 0.862 23 S CB 1.646 64.854 63.200 0.013 0.000 1.259 23 S HN 0.578 nan 8.310 nan 0.000 0.564 24 E N -0.187 120.011 120.200 -0.003 0.000 2.427 24 E HA -0.065 4.284 4.350 -0.000 0.000 0.196 24 E C 1.449 178.029 176.600 -0.034 0.000 1.028 24 E CA 0.450 56.828 56.400 -0.037 0.000 0.864 24 E CB -0.062 29.602 29.700 -0.060 0.000 0.813 24 E HN 0.597 nan 8.360 nan 0.000 0.514 25 Q N 1.087 120.881 119.800 -0.011 0.000 2.331 25 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 25 Q C 1.130 177.143 176.000 0.023 0.000 0.944 25 Q CA 1.269 57.070 55.803 -0.003 0.000 0.892 25 Q CB 0.316 29.049 28.738 -0.009 0.000 0.983 25 Q HN 0.222 nan 8.270 nan 0.000 0.482 26 N N -2.585 116.148 118.700 0.055 0.000 2.166 26 N HA 0.094 4.834 4.740 -0.000 0.000 0.213 26 N C -0.600 174.957 175.510 0.078 0.000 1.222 26 N CA 0.174 53.290 53.050 0.109 0.000 0.900 26 N CB 0.953 39.555 38.487 0.192 0.000 1.055 26 N HN -0.007 nan 8.380 nan 0.000 0.515 27 T N -0.221 114.329 114.554 -0.007 0.000 2.956 27 T HA 0.451 4.801 4.350 -0.000 0.000 0.312 27 T C -2.736 171.827 174.700 -0.229 0.000 1.151 27 T CA -1.532 60.470 62.100 -0.164 0.000 1.024 27 T CB 1.883 70.610 68.868 -0.235 0.000 1.140 27 T HN -0.202 nan 8.240 nan 0.000 0.473 28 P HA 0.247 nan 4.420 nan 0.000 0.255 28 P C 0.042 177.162 177.300 -0.301 0.000 1.248 28 P CA -0.003 62.816 63.100 -0.469 0.000 0.807 28 P CB 0.155 31.166 31.700 -1.148 0.000 1.150 29 V N 2.300 122.057 119.914 -0.263 0.000 2.546 29 V HA 0.230 4.349 4.120 -0.000 0.000 0.284 29 V C -2.004 174.015 176.094 -0.124 0.000 1.050 29 V CA -1.821 60.366 62.300 -0.188 0.000 0.981 29 V CB 0.461 32.155 31.823 -0.215 0.000 0.990 29 V HN -0.034 nan 8.190 nan 0.000 0.474 30 P HA 0.153 nan 4.420 nan 0.000 0.265 30 P C -0.661 176.611 177.300 -0.047 0.000 1.193 30 P CA 0.193 63.260 63.100 -0.055 0.000 0.765 30 P CB 0.354 32.031 31.700 -0.039 0.000 0.823 31 L N 4.608 125.815 121.223 -0.027 0.000 2.344 31 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 31 L C -1.353 175.516 176.870 -0.002 0.000 1.035 31 L CA -1.929 52.908 54.840 -0.005 0.000 0.807 31 L CB 0.432 42.497 42.059 0.011 0.000 1.237 31 L HN 0.358 nan 8.230 nan 0.000 0.442 32 P HA 0.066 nan 4.420 nan 0.000 0.274 32 P C 0.392 177.702 177.300 0.017 0.000 1.231 32 P CA -0.455 62.664 63.100 0.030 0.000 0.790 32 P CB 1.809 33.528 31.700 0.031 0.000 0.951 33 V N -0.722 119.211 119.914 0.031 0.000 2.725 33 V HA 0.295 4.415 4.120 -0.000 0.000 0.247 33 V C 0.790 176.882 176.094 -0.003 0.000 1.058 33 V CA 1.035 63.316 62.300 -0.032 0.000 1.080 33 V CB -0.819 30.910 31.823 -0.155 0.000 0.713 33 V HN 0.697 nan 8.190 nan 0.000 0.465 34 A N 0.865 123.719 122.820 0.057 0.000 2.325 34 A HA 0.871 5.191 4.320 -0.000 0.000 0.333 34 A C 0.044 177.653 177.584 0.041 0.000 1.155 34 A CA 0.241 52.317 52.037 0.065 0.000 0.814 34 A CB 1.280 20.356 19.000 0.128 0.000 1.206 34 A HN 1.103 nan 8.150 nan 0.000 0.482 35 S N 0.662 116.379 115.700 0.028 0.000 2.638 35 S HA 0.451 4.921 4.470 -0.000 0.000 0.274 35 S C 0.530 175.132 174.600 0.003 0.000 1.157 35 S CA -0.322 57.886 58.200 0.013 0.000 0.826 35 S CB 1.499 64.704 63.200 0.007 0.000 1.139 35 S HN 0.783 nan 8.310 nan 0.000 0.474 36 K N 0.188 120.583 120.400 -0.009 0.000 2.057 36 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 36 K C 0.707 177.296 176.600 -0.018 0.000 1.050 36 K CA 1.883 58.155 56.287 -0.025 0.000 0.935 36 K CB -0.394 32.088 32.500 -0.029 0.000 0.715 36 K HN 0.597 nan 8.250 nan 0.000 0.439 37 D N 0.621 121.018 120.400 -0.005 0.000 2.178 37 D HA -0.162 4.477 4.640 -0.000 0.000 0.202 37 D C 1.988 178.297 176.300 0.015 0.000 0.974 37 D CA 1.288 55.290 54.000 0.004 0.000 0.841 37 D CB -0.056 40.747 40.800 0.005 0.000 0.953 37 D HN 0.501 nan 8.370 nan 0.000 0.478 38 Q N 0.225 120.035 119.800 0.017 0.000 2.187 38 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 38 Q C 1.800 177.833 176.000 0.055 0.000 0.957 38 Q CA 0.927 56.748 55.803 0.030 0.000 0.857 38 Q CB -0.255 28.495 28.738 0.020 0.000 0.929 38 Q HN 0.150 nan 8.270 nan 0.000 0.453 39 I N 0.555 121.149 120.570 0.040 0.000 2.353 39 I HA -0.129 4.040 4.170 -0.000 0.000 0.248 39 I C 2.245 178.368 176.117 0.010 0.000 1.119 39 I CA 1.014 62.334 61.300 0.034 0.000 1.417 39 I CB -0.683 37.279 38.000 -0.063 0.000 1.078 39 I HN 0.295 nan 8.210 nan 0.000 0.421 40 I N 0.693 121.266 120.570 0.004 0.000 2.315 40 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 40 I C 2.907 179.094 176.117 0.117 0.000 1.117 40 I CA 1.322 62.658 61.300 0.059 0.000 1.404 40 I CB -0.482 37.538 38.000 0.034 0.000 1.071 40 I HN 0.278 nan 8.210 nan 0.000 0.419 41 Q N 1.493 121.341 119.800 0.080 0.000 2.061 41 Q HA -0.281 4.058 4.340 -0.000 0.000 0.204 41 Q C 2.177 178.236 176.000 0.098 0.000 0.984 41 Q CA 2.108 57.954 55.803 0.072 0.000 0.846 41 Q CB -0.402 28.364 28.738 0.047 0.000 0.902 41 Q HN 0.561 nan 8.270 nan 0.000 0.421 42 K N -0.711 119.778 120.400 0.148 0.000 2.057 42 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 42 K C 1.878 178.639 176.600 0.269 0.000 1.049 42 K CA 1.557 57.963 56.287 0.198 0.000 0.931 42 K CB -0.408 32.275 32.500 0.306 0.000 0.714 42 K HN 0.435 nan 8.250 nan 0.000 0.440 43 F N 2.289 122.321 119.950 0.136 0.000 2.234 43 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 43 F C 1.458 177.283 175.800 0.042 0.000 1.087 43 F CA 1.388 59.446 58.000 0.097 0.000 1.340 43 F CB 0.107 39.053 39.000 -0.090 0.000 1.031 43 F HN 0.018 nan 8.300 nan 0.000 0.500 44 E N -1.139 119.060 120.200 -0.002 0.000 2.502 44 E HA 0.010 4.359 4.350 -0.000 0.000 0.194 44 E C 1.066 177.624 176.600 -0.071 0.000 1.062 44 E CA 0.555 56.907 56.400 -0.081 0.000 0.867 44 E CB 0.031 29.730 29.700 -0.002 0.000 0.888 44 E HN 0.213 nan 8.360 nan 0.000 0.510 45 S N 0.802 116.471 115.700 -0.052 0.000 2.663 45 S HA 0.117 4.586 4.470 -0.000 0.000 0.243 45 S C 0.064 174.606 174.600 -0.096 0.000 1.009 45 S CA -0.385 57.785 58.200 -0.050 0.000 0.988 45 S CB 0.360 63.549 63.200 -0.019 0.000 0.896 45 S HN 0.226 nan 8.310 nan 0.000 0.502 46 N N 0.654 119.253 118.700 -0.168 0.000 2.967 46 N HA -0.118 4.622 4.740 -0.000 0.000 0.241 46 N C -0.703 174.454 175.510 -0.587 0.000 0.983 46 N CA 0.861 53.735 53.050 -0.294 0.000 0.918 46 N CB -1.854 36.558 38.487 -0.125 0.000 1.109 46 N HN 0.372 nan 8.380 nan 0.000 0.567 47 T N 2.476 116.808 114.554 -0.370 0.000 2.814 47 T HA 0.169 4.519 4.350 -0.000 0.000 0.297 47 T C 0.312 174.722 174.700 -0.483 0.000 0.956 47 T CA 0.016 61.855 62.100 -0.435 0.000 1.123 47 T CB 0.784 69.534 68.868 -0.197 0.000 0.902 47 T HN 0.100 nan 8.240 nan 0.000 0.528 48 H N 2.344 121.185 119.070 -0.381 0.000 2.472 48 H HA 0.437 4.993 4.556 -0.000 0.000 0.335 48 H C -0.709 174.411 175.328 -0.346 0.000 1.136 48 H CA -0.812 55.069 56.048 -0.278 0.000 1.264 48 H CB 0.856 30.276 29.762 -0.569 0.000 1.486 48 H HN 0.518 nan 8.280 nan 0.000 0.517 49 F N 1.628 121.660 119.950 0.136 0.000 2.518 49 F HA 0.337 4.864 4.527 -0.000 0.000 0.323 49 F C -0.139 175.760 175.800 0.165 0.000 1.129 49 F CA -0.762 57.322 58.000 0.140 0.000 0.920 49 F CB 1.568 40.626 39.000 0.097 0.000 1.160 49 F HN 0.113 nan 8.300 nan 0.000 0.440 50 L N 4.628 126.048 121.223 0.329 0.000 2.309 50 L HA 0.807 5.147 4.340 -0.000 0.000 0.282 50 L C -0.509 176.481 176.870 0.199 0.000 1.036 50 L CA -1.212 53.777 54.840 0.249 0.000 0.806 50 L CB 1.722 43.923 42.059 0.237 0.000 1.220 50 L HN 0.418 nan 8.230 nan 0.000 0.429 51 V N -0.215 119.784 119.914 0.142 0.000 2.769 51 V HA 0.950 5.070 4.120 -0.000 0.000 0.312 51 V C -0.239 175.896 176.094 0.068 0.000 1.061 51 V CA -0.731 61.627 62.300 0.096 0.000 0.931 51 V CB 1.621 33.483 31.823 0.064 0.000 1.010 51 V HN 0.810 nan 8.190 nan 0.000 0.433 52 A N 3.255 126.103 122.820 0.047 0.000 2.337 52 A HA 0.888 5.208 4.320 -0.000 0.000 0.329 52 A C -0.291 177.302 177.584 0.015 0.000 1.146 52 A CA -0.834 51.222 52.037 0.032 0.000 0.800 52 A CB 1.233 20.249 19.000 0.026 0.000 1.220 52 A HN 0.926 nan 8.150 nan 0.000 0.472 53 K N 1.479 121.885 120.400 0.011 0.000 2.422 53 K HA 0.638 4.957 4.320 -0.000 0.000 0.251 53 K C -1.584 175.015 176.600 -0.000 0.000 0.933 53 K CA -0.357 55.931 56.287 0.002 0.000 0.798 53 K CB 2.477 34.979 32.500 0.003 0.000 1.238 53 K HN 0.618 nan 8.250 nan 0.000 0.428 54 I N 3.610 124.176 120.570 -0.006 0.000 2.448 54 I HA 0.156 4.325 4.170 -0.000 0.000 0.281 54 I C 0.192 176.304 176.117 -0.009 0.000 1.027 54 I CA -0.465 60.831 61.300 -0.007 0.000 1.111 54 I CB 1.349 39.343 38.000 -0.011 0.000 1.236 54 I HN 0.697 nan 8.210 nan 0.000 0.452 55 K N 5.466 125.863 120.400 -0.006 0.000 3.299 55 K HA -0.218 4.101 4.320 -0.000 0.000 0.284 55 K C 0.161 176.756 176.600 -0.008 0.000 1.235 55 K CA 1.229 57.512 56.287 -0.007 0.000 0.833 55 K CB -1.088 31.406 32.500 -0.009 0.000 1.330 55 K HN 0.912 nan 8.250 nan 0.000 0.510 56 D N -0.700 119.696 120.400 -0.007 0.000 3.046 56 D HA -0.180 4.460 4.640 -0.000 0.000 0.210 56 D C -0.384 175.908 176.300 -0.013 0.000 1.124 56 D CA 2.129 56.124 54.000 -0.008 0.000 0.986 56 D CB -0.227 40.568 40.800 -0.008 0.000 1.118 56 D HN 0.638 nan 8.370 nan 0.000 0.416 57 K N 0.578 120.970 120.400 -0.014 0.000 2.185 57 K HA 0.552 4.871 4.320 -0.000 0.000 0.269 57 K C -0.081 176.508 176.600 -0.018 0.000 0.987 57 K CA -0.631 55.645 56.287 -0.018 0.000 0.865 57 K CB 0.724 33.212 32.500 -0.020 0.000 1.090 57 K HN 0.178 nan 8.250 nan 0.000 0.450 58 I N 5.818 126.376 120.570 -0.021 0.000 2.436 58 I HA -0.016 4.154 4.170 -0.000 0.000 0.289 58 I C 0.951 177.054 176.117 -0.025 0.000 1.083 58 I CA -0.099 61.190 61.300 -0.018 0.000 1.372 58 I CB 0.793 38.781 38.000 -0.019 0.000 1.408 58 I HN 0.568 nan 8.210 nan 0.000 0.516 59 V N 2.919 122.819 119.914 -0.023 0.000 3.528 59 V HA 0.566 4.686 4.120 -0.000 0.000 0.294 59 V C 0.535 176.604 176.094 -0.042 0.000 1.404 59 V CA 0.181 62.459 62.300 -0.036 0.000 1.065 59 V CB 0.191 31.994 31.823 -0.034 0.000 0.904 59 V HN 0.731 nan 8.190 nan 0.000 0.435 60 G N -0.940 107.848 108.800 -0.021 0.000 2.720 60 G HA2 0.598 4.557 3.960 -0.000 0.000 0.295 60 G HA3 0.598 4.557 3.960 -0.000 0.000 0.295 60 G C -2.040 172.878 174.900 0.029 0.000 1.437 60 G CA -0.249 44.843 45.100 -0.014 0.000 0.886 60 G HN 0.707 nan 8.290 nan 0.000 0.509 61 V N 1.613 121.557 119.914 0.050 0.000 2.752 61 V HA 0.737 4.857 4.120 -0.000 0.000 0.302 61 V C -1.448 174.736 176.094 0.150 0.000 1.133 61 V CA -0.753 61.620 62.300 0.121 0.000 0.919 61 V CB 1.649 33.563 31.823 0.153 0.000 1.026 61 V HN 0.891 nan 8.190 nan 0.000 0.429 62 L N 5.969 127.295 121.223 0.172 0.000 2.356 62 L HA 0.766 5.106 4.340 -0.000 0.000 0.277 62 L C -1.068 175.883 176.870 0.136 0.000 0.996 62 L CA -0.295 54.648 54.840 0.172 0.000 0.822 62 L CB 1.793 43.931 42.059 0.131 0.000 1.256 62 L HN 0.938 nan 8.230 nan 0.000 0.413 63 D N 2.967 123.384 120.400 0.028 0.000 2.350 63 D HA 0.551 5.191 4.640 -0.000 0.000 0.245 63 D C -1.169 175.107 176.300 -0.039 0.000 1.036 63 D CA -0.331 53.487 54.000 -0.304 0.000 0.848 63 D CB 1.634 41.992 40.800 -0.737 0.000 1.307 63 D HN 0.409 nan 8.370 nan 0.000 0.469 64 Y N -0.317 119.895 120.300 -0.146 0.000 2.588 64 Y HA 0.775 5.325 4.550 -0.000 0.000 0.343 64 Y C -1.050 174.849 175.900 -0.000 0.000 1.065 64 Y CA -0.955 57.154 58.100 0.016 0.000 1.038 64 Y CB 1.618 40.223 38.460 0.242 0.000 1.297 64 Y HN 0.719 nan 8.280 nan 0.000 0.467 65 S N -0.030 115.773 115.700 0.173 0.000 2.636 65 S HA 0.487 4.957 4.470 -0.000 0.000 0.266 65 S C -1.438 173.196 174.600 0.057 0.000 1.147 65 S CA -1.152 57.087 58.200 0.065 0.000 0.815 65 S CB 0.880 64.031 63.200 -0.083 0.000 1.119 65 S HN 0.810 nan 8.310 nan 0.000 0.470 66 S N 1.133 116.895 115.700 0.103 0.000 2.525 66 S HA 0.141 4.611 4.470 -0.000 0.000 0.285 66 S C 1.273 175.832 174.600 -0.067 0.000 1.283 66 S CA -0.485 57.771 58.200 0.095 0.000 1.072 66 S CB 0.470 63.786 63.200 0.195 0.000 0.867 66 S HN 0.727 nan 8.310 nan 0.000 0.492 67 L N 5.108 126.226 121.223 -0.175 0.000 2.042 67 L HA 0.001 4.340 4.340 -0.000 0.000 0.210 67 L C -0.289 176.242 176.870 -0.564 0.000 1.076 67 L CA 1.862 56.455 54.840 -0.411 0.000 0.749 67 L CB -0.279 41.422 42.059 -0.597 0.000 0.893 67 L HN 0.648 nan 8.230 nan 0.000 0.432 68 Y N -1.067 119.111 120.300 -0.204 0.000 2.429 68 Y HA 0.421 4.971 4.550 -0.000 0.000 0.342 68 Y C -1.456 174.212 175.900 -0.386 0.000 1.004 68 Y CA -2.416 55.421 58.100 -0.439 0.000 1.075 68 Y CB 0.263 38.183 38.460 -0.901 0.000 1.214 68 Y HN -0.104 nan 8.280 nan 0.000 0.455 69 P HA -0.032 nan 4.420 nan 0.000 0.237 69 P C -0.653 176.671 177.300 0.040 0.000 1.178 69 P CA 0.765 63.852 63.100 -0.022 0.000 0.766 69 P CB -0.025 31.722 31.700 0.079 0.000 0.876 70 F N -3.918 116.121 119.950 0.147 0.000 2.556 70 F HA 0.670 5.197 4.527 -0.000 0.000 0.327 70 F C -1.916 173.943 175.800 0.099 0.000 1.059 70 F CA -3.498 54.560 58.000 0.097 0.000 0.953 70 F CB -0.653 38.384 39.000 0.062 0.000 1.227 70 F HN -0.426 nan 8.300 nan 0.000 0.478 71 P HA -0.193 nan 4.420 nan 0.000 0.216 71 P C 1.695 179.158 177.300 0.273 0.000 1.153 71 P CA 2.739 65.981 63.100 0.237 0.000 0.858 71 P CB -0.115 31.685 31.700 0.166 0.000 0.789 72 S N -1.443 114.485 115.700 0.380 0.000 2.442 72 S HA -0.035 4.435 4.470 -0.000 0.000 0.236 72 S C 1.876 176.674 174.600 0.329 0.000 1.007 72 S CA 1.245 59.620 58.200 0.291 0.000 0.965 72 S CB -1.381 61.951 63.200 0.219 0.000 0.773 72 S HN 0.251 nan 8.310 nan 0.000 0.504 73 G N 0.963 109.923 108.800 0.267 0.000 3.453 73 G HA2 0.178 4.138 3.960 -0.000 0.000 0.263 73 G HA3 0.178 4.138 3.960 -0.000 0.000 0.263 73 G C 1.047 176.057 174.900 0.185 0.000 1.060 73 G CA 0.103 45.273 45.100 0.118 0.000 0.793 73 G HN 0.552 nan 8.290 nan 0.000 0.532 74 Q N 1.254 121.210 119.800 0.259 0.000 2.451 74 Q HA -0.078 4.262 4.340 -0.000 0.000 0.206 74 Q C 1.224 177.380 176.000 0.260 0.000 0.947 74 Q CA 0.518 56.448 55.803 0.211 0.000 0.937 74 Q CB -0.425 28.404 28.738 0.152 0.000 1.025 74 Q HN 0.708 nan 8.270 nan 0.000 0.511 75 H N -0.332 118.861 119.070 0.205 0.000 2.533 75 H HA 0.341 4.897 4.556 -0.000 0.000 0.271 75 H C 0.008 175.567 175.328 0.385 0.000 1.000 75 H CA -0.308 55.875 56.048 0.225 0.000 1.149 75 H CB -0.244 29.600 29.762 0.136 0.000 1.375 75 H HN 0.169 nan 8.280 nan 0.000 0.582 76 I N 1.755 122.357 120.570 0.053 0.000 2.389 76 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 76 I C -0.362 175.720 176.117 -0.059 0.000 0.999 76 I CA -0.993 60.303 61.300 -0.006 0.000 1.129 76 I CB 2.520 40.448 38.000 -0.120 0.000 1.288 76 I HN -0.076 nan 8.210 nan 0.000 0.444 77 V N 5.774 125.492 119.914 -0.326 0.000 2.834 77 V HA 0.657 4.777 4.120 -0.000 0.000 0.313 77 V C -0.227 175.816 176.094 -0.085 0.000 1.060 77 V CA 0.163 62.136 62.300 -0.546 0.000 0.989 77 V CB 2.177 33.331 31.823 -1.116 0.000 1.041 77 V HN 0.851 nan 8.190 nan 0.000 0.459 78 T N 4.578 119.140 114.554 0.014 0.000 2.841 78 T HA 0.823 5.173 4.350 -0.000 0.000 0.296 78 T C -1.323 173.490 174.700 0.188 0.000 1.166 78 T CA -0.216 61.935 62.100 0.085 0.000 1.007 78 T CB 1.411 70.239 68.868 -0.066 0.000 1.253 78 T HN 1.029 nan 8.240 nan 0.000 0.511 79 F N -0.800 119.065 119.950 -0.143 0.000 2.741 79 F HA 0.834 5.361 4.527 -0.000 0.000 0.313 79 F C -0.441 175.269 175.800 -0.151 0.000 1.153 79 F CA -0.924 56.960 58.000 -0.194 0.000 0.931 79 F CB 0.817 39.518 39.000 -0.498 0.000 1.335 79 F HN 0.802 nan 8.300 nan 0.000 0.460 80 G N 0.588 109.350 108.800 -0.064 0.000 2.685 80 G HA2 0.796 4.756 3.960 -0.000 0.000 0.298 80 G HA3 0.796 4.756 3.960 -0.000 0.000 0.298 80 G C -2.067 172.968 174.900 0.226 0.000 1.277 80 G CA -1.244 43.827 45.100 -0.050 0.000 0.986 80 G HN 1.159 nan 8.290 nan 0.000 0.487 81 I N -1.149 119.587 120.570 0.277 0.000 2.828 81 I HA 0.622 4.792 4.170 -0.000 0.000 0.295 81 I C -1.538 174.649 176.117 0.116 0.000 1.459 81 I CA -0.892 60.548 61.300 0.234 0.000 1.015 81 I CB 2.093 40.254 38.000 0.270 0.000 1.345 81 I HN 0.956 nan 8.210 nan 0.000 0.449 82 A N 6.236 129.041 122.820 -0.025 0.000 2.465 82 A HA 0.732 5.051 4.320 -0.000 0.000 0.292 82 A C -2.033 175.437 177.584 -0.191 0.000 1.041 82 A CA -0.424 51.470 52.037 -0.238 0.000 0.718 82 A CB 1.665 20.477 19.000 -0.313 0.000 1.266 82 A HN 0.401 nan 8.150 nan 0.000 0.403 83 V N 1.867 121.633 119.914 -0.247 0.000 2.540 83 V HA 0.676 4.796 4.120 -0.000 0.000 0.302 83 V C 0.840 176.818 176.094 -0.193 0.000 1.035 83 V CA -0.324 61.863 62.300 -0.189 0.000 0.873 83 V CB 1.702 33.405 31.823 -0.201 0.000 0.992 83 V HN 1.516 nan 8.190 nan 0.000 0.428 84 A N 2.794 125.527 122.820 -0.145 0.000 2.561 84 A HA 0.100 4.420 4.320 -0.000 0.000 0.251 84 A C 1.428 178.932 177.584 -0.133 0.000 1.062 84 A CA 0.729 52.684 52.037 -0.136 0.000 0.761 84 A CB -0.276 18.665 19.000 -0.098 0.000 0.986 84 A HN 1.112 nan 8.150 nan 0.000 0.510 85 E N 2.580 122.694 120.200 -0.143 0.000 2.132 85 E HA -0.310 4.040 4.350 -0.000 0.000 0.218 85 E C 1.420 177.962 176.600 -0.097 0.000 1.058 85 E CA 2.569 58.894 56.400 -0.125 0.000 0.882 85 E CB -0.131 29.500 29.700 -0.115 0.000 0.774 85 E HN 0.786 nan 8.360 nan 0.000 0.467 86 K N -0.477 119.874 120.400 -0.081 0.000 2.442 86 K HA -0.081 4.238 4.320 -0.000 0.000 0.198 86 K C 1.314 177.877 176.600 -0.061 0.000 1.042 86 K CA 0.857 57.106 56.287 -0.064 0.000 0.958 86 K CB 0.182 32.649 32.500 -0.054 0.000 0.766 86 K HN 0.181 nan 8.250 nan 0.000 0.474 87 E N 0.541 120.698 120.200 -0.070 0.000 2.474 87 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 87 E C 0.118 176.676 176.600 -0.071 0.000 1.039 87 E CA 0.095 56.458 56.400 -0.063 0.000 0.881 87 E CB 0.289 29.953 29.700 -0.061 0.000 0.970 87 E HN 0.223 nan 8.360 nan 0.000 0.486 88 R N 1.088 121.536 120.500 -0.087 0.000 2.774 88 R HA 0.160 4.500 4.340 -0.000 0.000 0.269 88 R C 0.486 176.745 176.300 -0.069 0.000 1.068 88 R CA -0.358 55.682 56.100 -0.100 0.000 1.180 88 R CB 0.427 30.651 30.300 -0.126 0.000 1.077 88 R HN -0.138 nan 8.270 nan 0.000 0.513 89 R N 0.433 120.894 120.500 -0.064 0.000 3.758 89 R HA -0.185 4.155 4.340 -0.000 0.000 0.299 89 R C -0.442 175.849 176.300 -0.015 0.000 1.182 89 R CA 1.171 57.253 56.100 -0.029 0.000 0.809 89 R CB -1.729 28.555 30.300 -0.027 0.000 1.249 89 R HN 0.721 nan 8.270 nan 0.000 0.497 90 K N -0.408 119.982 120.400 -0.016 0.000 2.414 90 K HA 0.245 4.565 4.320 -0.000 0.000 0.204 90 K C 1.032 177.639 176.600 0.011 0.000 1.026 90 K CA 0.443 56.727 56.287 -0.005 0.000 1.108 90 K CB 1.025 33.518 32.500 -0.013 0.000 0.855 90 K HN 0.349 nan 8.250 nan 0.000 0.517 91 G N 1.883 110.699 108.800 0.027 0.000 2.143 91 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.249 91 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.249 91 G C 0.791 175.725 174.900 0.056 0.000 0.981 91 G CA 0.262 45.395 45.100 0.055 0.000 0.665 91 G HN 0.295 nan 8.290 nan 0.000 0.528 92 I N 0.756 121.342 120.570 0.026 0.000 2.163 92 I HA -0.033 4.137 4.170 -0.000 0.000 0.240 92 I C 3.055 179.199 176.117 0.045 0.000 1.081 92 I CA 1.686 62.997 61.300 0.019 0.000 1.353 92 I CB -0.631 37.359 38.000 -0.017 0.000 1.054 92 I HN 0.259 nan 8.210 nan 0.000 0.407 93 G N 0.822 109.633 108.800 0.018 0.000 2.476 93 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 93 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 93 G C 1.762 176.886 174.900 0.374 0.000 1.164 93 G CA 1.058 46.207 45.100 0.082 0.000 0.768 93 G HN 0.295 nan 8.290 nan 0.000 0.560 94 R N 0.632 121.354 120.500 0.370 0.000 2.080 94 R HA -0.047 4.293 4.340 -0.000 0.000 0.236 94 R C 2.880 179.264 176.300 0.140 0.000 1.137 94 R CA 1.794 58.036 56.100 0.237 0.000 0.943 94 R CB -0.534 29.858 30.300 0.153 0.000 0.846 94 R HN 0.286 nan 8.270 nan 0.000 0.431 95 A N 1.135 124.020 122.820 0.109 0.000 1.883 95 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 95 A C 2.081 179.712 177.584 0.079 0.000 1.186 95 A CA 1.154 53.235 52.037 0.074 0.000 0.624 95 A CB -0.615 18.419 19.000 0.057 0.000 0.822 95 A HN 0.329 nan 8.150 nan 0.000 0.444 96 L N -0.332 120.949 121.223 0.097 0.000 2.042 96 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 96 L C 2.608 179.531 176.870 0.088 0.000 1.076 96 L CA 1.567 56.464 54.840 0.096 0.000 0.749 96 L CB -1.007 41.111 42.059 0.098 0.000 0.893 96 L HN 0.237 nan 8.230 nan 0.000 0.432 97 V N -1.533 118.443 119.914 0.103 0.000 2.407 97 V HA -0.240 3.879 4.120 -0.000 0.000 0.245 97 V C 2.512 178.639 176.094 0.055 0.000 1.041 97 V CA 1.027 63.361 62.300 0.056 0.000 1.040 97 V CB -0.296 31.591 31.823 0.106 0.000 0.671 97 V HN 0.365 nan 8.190 nan 0.000 0.455 98 Q N 0.066 119.885 119.800 0.031 0.000 2.077 98 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 98 Q C 1.947 177.927 176.000 -0.033 0.000 0.989 98 Q CA 2.150 57.945 55.803 -0.013 0.000 0.853 98 Q CB -0.515 28.228 28.738 0.008 0.000 0.907 98 Q HN 0.652 nan 8.270 nan 0.000 0.418 99 I N -0.650 119.924 120.570 0.007 0.000 2.202 99 I HA -0.233 3.936 4.170 -0.000 0.000 0.242 99 I C 1.911 178.004 176.117 -0.039 0.000 1.091 99 I CA 0.949 62.248 61.300 -0.000 0.000 1.368 99 I CB -0.376 37.650 38.000 0.043 0.000 1.058 99 I HN 0.206 nan 8.210 nan 0.000 0.410 100 F N 1.428 121.267 119.950 -0.185 0.000 2.043 100 F HA -0.329 4.198 4.527 -0.000 0.000 0.297 100 F C 2.165 177.733 175.800 -0.387 0.000 1.118 100 F CA 1.843 59.630 58.000 -0.356 0.000 1.202 100 F CB -0.571 38.143 39.000 -0.478 0.000 0.965 100 F HN -0.094 nan 8.300 nan 0.000 0.482 101 L N 1.320 122.214 121.223 -0.547 0.000 2.013 101 L HA -0.306 4.033 4.340 -0.000 0.000 0.212 101 L C 2.479 179.055 176.870 -0.490 0.000 1.073 101 L CA 2.136 56.574 54.840 -0.669 0.000 0.753 101 L CB -1.831 39.960 42.059 -0.446 0.000 0.890 101 L HN 0.443 nan 8.230 nan 0.000 0.432 102 N N -0.427 118.093 118.700 -0.299 0.000 2.166 102 N HA -0.199 4.540 4.740 -0.000 0.000 0.186 102 N C 1.575 176.963 175.510 -0.203 0.000 1.019 102 N CA 1.037 53.967 53.050 -0.199 0.000 0.856 102 N CB 0.186 38.606 38.487 -0.113 0.000 0.993 102 N HN 0.365 nan 8.380 nan 0.000 0.426 103 E N 0.346 120.395 120.200 -0.251 0.000 2.153 103 E HA -0.115 4.234 4.350 -0.000 0.000 0.194 103 E C 1.823 178.292 176.600 -0.218 0.000 0.988 103 E CA 1.059 57.343 56.400 -0.194 0.000 0.811 103 E CB -0.018 29.581 29.700 -0.168 0.000 0.746 103 E HN 0.506 nan 8.360 nan 0.000 0.466 104 V N -1.321 118.359 119.914 -0.390 0.000 3.578 104 V HA 0.118 4.237 4.120 -0.000 0.000 0.290 104 V C 1.778 177.807 176.094 -0.107 0.000 1.376 104 V CA 0.301 62.457 62.300 -0.240 0.000 1.083 104 V CB -0.140 31.384 31.823 -0.498 0.000 0.911 104 V HN 0.091 nan 8.190 nan 0.000 0.433 105 K N 2.187 122.496 120.400 -0.151 0.000 2.288 105 K HA -0.055 4.264 4.320 -0.000 0.000 0.201 105 K C 1.962 178.544 176.600 -0.030 0.000 1.048 105 K CA 1.634 57.872 56.287 -0.081 0.000 0.956 105 K CB -0.538 31.909 32.500 -0.088 0.000 0.746 105 K HN 0.620 nan 8.250 nan 0.000 0.461 106 S N 1.515 117.193 115.700 -0.037 0.000 2.377 106 S HA -0.083 4.387 4.470 -0.000 0.000 0.223 106 S C 1.293 175.868 174.600 -0.042 0.000 1.030 106 S CA 1.008 59.188 58.200 -0.032 0.000 0.970 106 S CB -0.103 63.075 63.200 -0.037 0.000 0.830 106 S HN 0.244 nan 8.310 nan 0.000 0.473 107 D N -0.232 120.134 120.400 -0.057 0.000 2.366 107 D HA 0.279 4.919 4.640 -0.000 0.000 0.205 107 D C -0.398 175.687 176.300 -0.359 0.000 1.022 107 D CA 0.507 54.386 54.000 -0.202 0.000 0.868 107 D CB 0.200 40.848 40.800 -0.253 0.000 0.953 107 D HN 0.420 nan 8.370 nan 0.000 0.514 108 Y N -0.322 119.982 120.300 0.007 0.000 2.634 108 Y HA 0.331 4.881 4.550 -0.000 0.000 0.340 108 Y C 1.205 177.132 175.900 0.047 0.000 1.058 108 Y CA -0.771 57.354 58.100 0.042 0.000 1.081 108 Y CB 1.503 39.974 38.460 0.018 0.000 1.295 108 Y HN -0.383 nan 8.280 nan 0.000 0.487 109 Q N 0.496 120.466 119.800 0.284 0.000 2.280 109 Q HA 0.184 4.524 4.340 -0.000 0.000 0.244 109 Q C -0.368 175.740 176.000 0.179 0.000 0.847 109 Q CA 0.159 56.082 55.803 0.200 0.000 0.945 109 Q CB 1.731 30.599 28.738 0.217 0.000 1.115 109 Q HN 0.489 nan 8.270 nan 0.000 0.513 110 K N 0.643 121.155 120.400 0.186 0.000 2.557 110 K HA 0.361 4.681 4.320 -0.000 0.000 0.257 110 K C -1.549 175.117 176.600 0.111 0.000 0.933 110 K CA -0.358 56.014 56.287 0.142 0.000 0.820 110 K CB 2.311 34.897 32.500 0.142 0.000 1.330 110 K HN -0.171 nan 8.250 nan 0.000 0.432 111 V N 4.661 124.664 119.914 0.149 0.000 2.481 111 V HA 0.568 4.688 4.120 -0.000 0.000 0.286 111 V C -0.317 175.908 176.094 0.219 0.000 1.042 111 V CA -0.857 61.574 62.300 0.219 0.000 0.928 111 V CB 1.215 33.275 31.823 0.394 0.000 0.986 111 V HN 0.747 nan 8.190 nan 0.000 0.462 112 L N 6.271 127.585 121.223 0.151 0.000 2.464 112 L HA 0.790 5.130 4.340 -0.000 0.000 0.266 112 L C -0.980 175.881 176.870 -0.015 0.000 0.965 112 L CA -0.381 54.505 54.840 0.076 0.000 0.833 112 L CB 1.743 43.809 42.059 0.012 0.000 1.296 112 L HN 0.795 nan 8.230 nan 0.000 0.405 113 I N -0.614 119.899 120.570 -0.095 0.000 2.865 113 I HA 0.513 4.683 4.170 -0.000 0.000 0.302 113 I C -1.125 174.870 176.117 -0.203 0.000 1.140 113 I CA -0.800 60.372 61.300 -0.213 0.000 1.021 113 I CB 2.254 39.944 38.000 -0.515 0.000 1.233 113 I HN 0.516 nan 8.210 nan 0.000 0.427 114 H N 3.391 122.388 119.070 -0.121 0.000 2.489 114 H HA 0.590 5.146 4.556 -0.000 0.000 0.322 114 H C -0.985 174.337 175.328 -0.010 0.000 1.091 114 H CA -0.591 55.442 56.048 -0.025 0.000 1.291 114 H CB 2.563 32.323 29.762 -0.004 0.000 1.436 114 H HN 0.378 nan 8.280 nan 0.000 0.480 115 V N 5.486 125.507 119.914 0.179 0.000 2.483 115 V HA 0.129 4.249 4.120 -0.000 0.000 0.297 115 V C 0.426 176.642 176.094 0.204 0.000 1.027 115 V CA -0.796 61.614 62.300 0.184 0.000 0.855 115 V CB 1.979 33.950 31.823 0.247 0.000 0.995 115 V HN 0.595 nan 8.190 nan 0.000 0.424 116 L N 3.591 124.909 121.223 0.158 0.000 2.559 116 L HA 0.024 4.364 4.340 -0.000 0.000 0.282 116 L C 1.857 178.824 176.870 0.163 0.000 1.232 116 L CA 0.415 55.353 54.840 0.164 0.000 0.885 116 L CB 0.984 43.098 42.059 0.092 0.000 1.131 116 L HN 0.960 nan 8.230 nan 0.000 0.498 117 S N -0.560 115.241 115.700 0.169 0.000 2.474 117 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 117 S C 1.605 176.272 174.600 0.112 0.000 0.997 117 S CA 0.726 59.014 58.200 0.146 0.000 0.949 117 S CB -0.219 63.062 63.200 0.136 0.000 0.766 117 S HN 0.812 nan 8.310 nan 0.000 0.517 118 S N 1.182 116.941 115.700 0.098 0.000 2.562 118 S HA 0.109 4.579 4.470 -0.000 0.000 0.221 118 S C 0.654 175.285 174.600 0.051 0.000 0.975 118 S CA -0.081 58.158 58.200 0.065 0.000 0.918 118 S CB -0.613 62.616 63.200 0.049 0.000 0.772 118 S HN 0.485 nan 8.310 nan 0.000 0.531 119 N N 2.274 121.013 118.700 0.066 0.000 2.767 119 N HA 0.182 4.922 4.740 -0.000 0.000 0.238 119 N C 0.648 176.182 175.510 0.039 0.000 1.083 119 N CA -0.243 52.836 53.050 0.049 0.000 0.964 119 N CB 0.855 39.384 38.487 0.070 0.000 1.252 119 N HN 0.569 nan 8.380 nan 0.000 0.512 120 Q N 2.090 121.901 119.800 0.019 0.000 2.083 120 Q HA -0.104 4.236 4.340 -0.000 0.000 0.198 120 Q C 1.056 177.053 176.000 -0.005 0.000 0.969 120 Q CA 1.133 56.947 55.803 0.018 0.000 0.838 120 Q CB 0.217 28.963 28.738 0.013 0.000 0.900 120 Q HN 0.580 nan 8.270 nan 0.000 0.436 121 E N 0.331 120.508 120.200 -0.039 0.000 2.106 121 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 121 E C 1.764 178.302 176.600 -0.102 0.000 0.984 121 E CA 1.180 57.537 56.400 -0.071 0.000 0.806 121 E CB -0.458 29.174 29.700 -0.114 0.000 0.750 121 E HN 0.419 nan 8.360 nan 0.000 0.458 122 A N 1.798 124.547 122.820 -0.117 0.000 1.930 122 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 122 A C 2.629 180.120 177.584 -0.154 0.000 1.175 122 A CA 1.309 53.229 52.037 -0.195 0.000 0.627 122 A CB -0.740 18.222 19.000 -0.063 0.000 0.815 122 A HN 0.135 nan 8.150 nan 0.000 0.443 123 V N 0.118 120.018 119.914 -0.023 0.000 2.332 123 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 123 V C 2.544 178.622 176.094 -0.026 0.000 1.055 123 V CA 2.111 64.413 62.300 0.004 0.000 1.038 123 V CB -0.677 31.211 31.823 0.108 0.000 0.651 123 V HN 0.577 nan 8.190 nan 0.000 0.450 124 L N -1.780 119.440 121.223 -0.005 0.000 2.131 124 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 124 L C 2.319 179.193 176.870 0.006 0.000 1.087 124 L CA 1.317 56.168 54.840 0.017 0.000 0.767 124 L CB -0.558 41.517 42.059 0.026 0.000 0.917 124 L HN 0.338 nan 8.230 nan 0.000 0.441 125 F N 0.418 120.225 119.950 -0.238 0.000 2.069 125 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 125 F C 2.384 178.007 175.800 -0.295 0.000 1.113 125 F CA 1.701 59.511 58.000 -0.318 0.000 1.214 125 F CB -0.483 38.208 39.000 -0.514 0.000 0.978 125 F HN -0.044 nan 8.300 nan 0.000 0.474 126 Y N 0.240 120.378 120.300 -0.270 0.000 2.224 126 Y HA -0.159 4.391 4.550 -0.000 0.000 0.289 126 Y C 2.451 178.271 175.900 -0.132 0.000 1.146 126 Y CA 1.603 59.424 58.100 -0.465 0.000 1.182 126 Y CB -1.170 36.765 38.460 -0.875 0.000 0.983 126 Y HN 0.045 nan 8.280 nan 0.000 0.524 127 K N 0.749 121.171 120.400 0.037 0.000 2.025 127 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 127 K C 2.134 178.803 176.600 0.114 0.000 1.049 127 K CA 1.381 57.763 56.287 0.159 0.000 0.933 127 K CB -0.154 32.437 32.500 0.151 0.000 0.714 127 K HN -0.079 nan 8.250 nan 0.000 0.438 128 K N 0.295 120.714 120.400 0.032 0.000 2.009 128 K HA -0.081 4.239 4.320 -0.000 0.000 0.210 128 K C 1.439 178.049 176.600 0.015 0.000 1.049 128 K CA 1.392 57.685 56.287 0.010 0.000 0.929 128 K CB -0.514 31.970 32.500 -0.025 0.000 0.714 128 K HN 0.105 nan 8.250 nan 0.000 0.440 129 L N -0.140 121.065 121.223 -0.030 0.000 2.622 129 L HA 0.157 4.497 4.340 -0.000 0.000 0.233 129 L C 1.196 178.235 176.870 0.280 0.000 1.156 129 L CA 1.529 56.406 54.840 0.063 0.000 0.866 129 L CB -0.594 41.435 42.059 -0.050 0.000 0.980 129 L HN 0.592 nan 8.230 nan 0.000 0.448 130 G N -2.196 106.764 108.800 0.265 0.000 2.144 130 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 130 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 130 G C 0.329 175.328 174.900 0.164 0.000 0.988 130 G CA -0.432 44.779 45.100 0.186 0.000 0.659 130 G HN 0.225 nan 8.290 nan 0.000 0.522 131 F N 1.295 121.376 119.950 0.218 0.000 2.450 131 F HA 0.435 4.962 4.527 -0.000 0.000 0.339 131 F C 0.732 176.684 175.800 0.253 0.000 1.146 131 F CA -0.194 57.968 58.000 0.270 0.000 1.267 131 F CB 0.667 39.872 39.000 0.341 0.000 1.178 131 F HN -0.042 nan 8.300 nan 0.000 0.585 132 D N 2.258 122.862 120.400 0.341 0.000 2.168 132 D HA 0.221 4.861 4.640 -0.000 0.000 0.246 132 D C -0.730 175.615 176.300 0.076 0.000 1.050 132 D CA -0.513 53.589 54.000 0.170 0.000 0.857 132 D CB 2.193 43.013 40.800 0.032 0.000 1.169 132 D HN 0.185 nan 8.370 nan 0.000 0.453 133 L N 2.263 123.416 121.223 -0.117 0.000 2.385 133 L HA 0.100 4.439 4.340 -0.000 0.000 0.281 133 L C 1.138 177.863 176.870 -0.242 0.000 1.106 133 L CA 0.592 55.143 54.840 -0.481 0.000 0.856 133 L CB 0.358 42.182 42.059 -0.392 0.000 1.186 133 L HN 0.482 nan 8.230 nan 0.000 0.453 134 E N 4.005 124.064 120.200 -0.235 0.000 2.206 134 E HA 0.372 4.722 4.350 -0.000 0.000 0.195 134 E C -0.071 176.467 176.600 -0.104 0.000 0.935 134 E CA 0.547 56.877 56.400 -0.117 0.000 0.875 134 E CB 0.496 30.154 29.700 -0.069 0.000 0.841 134 E HN 0.755 nan 8.360 nan 0.000 0.477 135 A N 0.337 123.077 122.820 -0.134 0.000 2.556 135 A HA 0.690 5.010 4.320 -0.000 0.000 0.294 135 A C -1.242 176.286 177.584 -0.093 0.000 1.091 135 A CA -0.699 51.285 52.037 -0.089 0.000 0.704 135 A CB 1.626 20.591 19.000 -0.059 0.000 1.300 135 A HN 0.124 nan 8.150 nan 0.000 0.406 136 R N 1.545 122.016 120.500 -0.049 0.000 2.502 136 R HA 0.583 4.923 4.340 -0.000 0.000 0.298 136 R C -1.969 174.327 176.300 -0.006 0.000 1.018 136 R CA -0.473 55.612 56.100 -0.024 0.000 0.899 136 R CB 0.883 31.171 30.300 -0.019 0.000 1.181 136 R HN 0.680 nan 8.270 nan 0.000 0.444 137 L N 4.638 125.866 121.223 0.010 0.000 2.265 137 L HA 0.366 4.706 4.340 -0.000 0.000 0.289 137 L C 0.476 177.339 176.870 -0.012 0.000 1.033 137 L CA -0.828 54.009 54.840 -0.004 0.000 0.814 137 L CB 1.666 43.724 42.059 -0.002 0.000 1.203 137 L HN 0.718 nan 8.230 nan 0.000 0.423 138 T N -0.507 114.036 114.554 -0.018 0.000 2.889 138 T HA 0.252 4.602 4.350 -0.000 0.000 0.291 138 T C 0.447 175.134 174.700 -0.022 0.000 0.995 138 T CA -0.768 61.327 62.100 -0.009 0.000 1.092 138 T CB 0.879 69.739 68.868 -0.013 0.000 0.954 138 T HN 0.657 nan 8.240 nan 0.000 0.506 139 K N 1.295 121.711 120.400 0.027 0.000 3.012 139 K HA -0.236 4.084 4.320 -0.000 0.000 0.259 139 K C 1.274 177.884 176.600 0.016 0.000 0.989 139 K CA 0.438 56.779 56.287 0.089 0.000 0.728 139 K CB -0.908 31.588 32.500 -0.008 0.000 1.260 139 K HN 0.549 nan 8.250 nan 0.000 0.480 140 Q N -0.445 119.255 119.800 -0.165 0.000 2.124 140 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 140 Q C 0.354 175.980 176.000 -0.624 0.000 0.977 140 Q CA 1.592 57.062 55.803 -0.555 0.000 0.850 140 Q CB 0.047 28.159 28.738 -1.043 0.000 0.901 140 Q HN 0.433 nan 8.270 nan 0.000 0.429 141 F N -1.010 119.038 119.950 0.164 0.000 2.547 141 F HA 0.322 4.848 4.527 -0.000 0.000 0.316 141 F C -0.549 175.343 175.800 0.154 0.000 1.121 141 F CA -1.557 56.524 58.000 0.136 0.000 0.911 141 F CB 1.092 40.131 39.000 0.066 0.000 1.179 141 F HN -0.222 nan 8.300 nan 0.000 0.443 142 F N 5.129 125.142 119.950 0.106 0.000 2.334 142 F HA 0.715 5.242 4.527 -0.000 0.000 0.367 142 F C -1.402 174.351 175.800 -0.079 0.000 1.115 142 F CA -1.080 56.825 58.000 -0.160 0.000 1.116 142 F CB 0.323 39.154 39.000 -0.282 0.000 1.230 142 F HN 0.302 nan 8.300 nan 0.000 0.484 143 L N 6.445 127.391 121.223 -0.462 0.000 2.409 143 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 143 L C 0.094 176.698 176.870 -0.443 0.000 0.980 143 L CA -1.070 53.546 54.840 -0.374 0.000 0.826 143 L CB 2.036 44.005 42.059 -0.150 0.000 1.268 143 L HN 0.544 nan 8.230 nan 0.000 0.407 144 K N 2.488 122.638 120.400 -0.417 0.000 3.071 144 K HA -0.238 4.082 4.320 -0.000 0.000 0.265 144 K C 0.892 177.276 176.600 -0.360 0.000 1.060 144 K CA 0.697 56.802 56.287 -0.303 0.000 0.767 144 K CB -1.249 31.145 32.500 -0.175 0.000 1.241 144 K HN 1.180 nan 8.250 nan 0.000 0.486 145 G N -0.468 107.920 108.800 -0.686 0.000 2.179 145 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 145 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 145 G C -0.105 174.612 174.900 -0.306 0.000 0.977 145 G CA 0.791 45.587 45.100 -0.506 0.000 0.641 145 G HN 0.453 nan 8.290 nan 0.000 0.533 146 Q N -0.945 118.613 119.800 -0.404 0.000 2.257 146 Q HA 0.648 4.988 4.340 -0.000 0.000 0.262 146 Q C -1.038 174.902 176.000 -0.099 0.000 0.997 146 Q CA -0.958 54.780 55.803 -0.108 0.000 0.873 146 Q CB 1.428 30.139 28.738 -0.044 0.000 1.312 146 Q HN 0.283 nan 8.270 nan 0.000 0.450 147 Y N 0.547 120.981 120.300 0.224 0.000 2.404 147 Y HA 0.291 4.840 4.550 -0.000 0.000 0.344 147 Y C -0.239 175.752 175.900 0.152 0.000 0.970 147 Y CA -0.540 57.702 58.100 0.236 0.000 1.180 147 Y CB 0.964 39.532 38.460 0.181 0.000 1.138 147 Y HN 0.286 nan 8.280 nan 0.000 0.510 148 V N 3.975 124.055 119.914 0.276 0.000 2.532 148 V HA 0.261 4.381 4.120 -0.000 0.000 0.295 148 V C -0.224 176.011 176.094 0.234 0.000 1.041 148 V CA -1.040 61.399 62.300 0.233 0.000 0.926 148 V CB 1.546 33.499 31.823 0.217 0.000 0.992 148 V HN 0.581 nan 8.190 nan 0.000 0.457 149 D N 2.061 122.573 120.400 0.186 0.000 2.264 149 D HA 0.300 4.940 4.640 -0.000 0.000 0.249 149 D C -0.509 175.910 176.300 0.197 0.000 1.070 149 D CA -0.133 53.953 54.000 0.144 0.000 0.912 149 D CB 1.321 42.186 40.800 0.109 0.000 1.193 149 D HN 0.570 nan 8.370 nan 0.000 0.427 150 D N 1.311 121.808 120.400 0.161 0.000 2.392 150 D HA 0.277 4.917 4.640 -0.000 0.000 0.228 150 D C -0.871 175.524 176.300 0.158 0.000 1.074 150 D CA -0.435 53.712 54.000 0.246 0.000 0.838 150 D CB 0.353 41.326 40.800 0.288 0.000 1.067 150 D HN 0.178 nan 8.370 nan 0.000 0.511 151 L N 4.246 125.564 121.223 0.159 0.000 2.295 151 L HA 0.518 4.858 4.340 -0.000 0.000 0.285 151 L C 0.067 176.945 176.870 0.014 0.000 1.035 151 L CA -0.875 54.007 54.840 0.070 0.000 0.806 151 L CB 1.678 43.830 42.059 0.154 0.000 1.214 151 L HN 0.299 nan 8.230 nan 0.000 0.426 152 I N 3.079 123.555 120.570 -0.156 0.000 2.390 152 I HA 0.299 4.469 4.170 -0.000 0.000 0.283 152 I C -0.876 175.106 176.117 -0.224 0.000 1.016 152 I CA -0.366 60.800 61.300 -0.224 0.000 1.151 152 I CB 0.908 38.737 38.000 -0.285 0.000 1.293 152 I HN 0.410 nan 8.210 nan 0.000 0.458 153 Y N 4.175 124.415 120.300 -0.101 0.000 2.387 153 Y HA 0.543 5.093 4.550 -0.000 0.000 0.330 153 Y C 0.677 176.654 175.900 0.129 0.000 1.133 153 Y CA -0.210 57.903 58.100 0.022 0.000 1.152 153 Y CB 1.960 40.387 38.460 -0.056 0.000 1.215 153 Y HN 0.560 nan 8.280 nan 0.000 0.466 154 S N 1.561 117.485 115.700 0.373 0.000 2.627 154 S HA 0.633 5.103 4.470 -0.000 0.000 0.283 154 S C -1.873 172.853 174.600 0.211 0.000 1.127 154 S CA -0.932 57.444 58.200 0.292 0.000 0.863 154 S CB 1.995 65.268 63.200 0.122 0.000 1.121 154 S HN 0.614 nan 8.310 nan 0.000 0.479 155 Y N 0.714 120.956 120.300 -0.096 0.000 2.373 155 Y HA 0.429 4.979 4.550 -0.000 0.000 0.336 155 Y C -1.225 174.583 175.900 -0.153 0.000 0.979 155 Y CA -0.596 57.292 58.100 -0.353 0.000 1.080 155 Y CB 1.661 39.615 38.460 -0.843 0.000 1.190 155 Y HN 0.822 nan 8.280 nan 0.000 0.446 156 D N 6.216 126.507 120.400 -0.182 0.000 2.393 156 D HA 0.148 4.788 4.640 -0.000 0.000 0.232 156 D C 0.540 176.879 176.300 0.064 0.000 1.192 156 D CA 0.370 54.345 54.000 -0.042 0.000 0.882 156 D CB 0.880 41.614 40.800 -0.111 0.000 1.038 156 D HN 0.807 nan 8.370 nan 0.000 0.499 157 L N 2.898 124.207 121.223 0.144 0.000 2.109 157 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 157 L C 2.319 179.229 176.870 0.067 0.000 1.086 157 L CA 0.686 55.601 54.840 0.125 0.000 0.760 157 L CB -0.193 41.911 42.059 0.075 0.000 0.910 157 L HN 0.471 nan 8.230 nan 0.000 0.437 158 E N 0.931 121.165 120.200 0.058 0.000 2.058 158 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 158 E C 2.202 178.811 176.600 0.015 0.000 0.997 158 E CA 1.428 57.849 56.400 0.035 0.000 0.801 158 E CB -0.051 29.673 29.700 0.039 0.000 0.746 158 E HN 0.420 nan 8.360 nan 0.000 0.450 159 A N 0.927 123.748 122.820 0.002 0.000 1.972 159 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 159 A C 2.296 179.866 177.584 -0.024 0.000 1.169 159 A CA 1.678 53.702 52.037 -0.022 0.000 0.635 159 A CB -0.585 18.386 19.000 -0.049 0.000 0.810 159 A HN 0.449 nan 8.150 nan 0.000 0.446 160 A N -2.245 120.572 122.820 -0.006 0.000 1.840 160 A HA 0.379 4.698 4.320 -0.000 0.000 0.214 160 A C 1.228 178.823 177.584 0.019 0.000 1.198 160 A CA 2.343 54.392 52.037 0.019 0.000 0.608 160 A CB -0.824 18.251 19.000 0.126 0.000 0.839 160 A HN 2.230 nan 8.150 nan 0.000 0.443 161 Y N 0.000 120.313 120.300 0.022 0.000 2.660 161 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 161 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 161 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 161 Y HN 0.000 nan 8.280 nan 0.000 0.758