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 1xz3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVXXQAGL GEYLFERLTL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 Q N 3.361 123.150 119.800 -0.018 0.000 2.291 3 Q HA -0.075 4.264 4.340 -0.002 0.000 0.206 3 Q C 1.546 177.529 176.000 -0.028 0.000 0.976 3 Q CA 2.094 57.885 55.803 -0.020 0.000 0.875 3 Q CB -0.675 28.052 28.738 -0.019 0.000 0.927 3 Q HN 0.900 nan 8.270 nan 0.000 0.450 4 I N -2.525 118.021 120.570 -0.039 0.000 3.645 4 I HA 0.217 4.386 4.170 -0.002 0.000 0.300 4 I C 1.009 177.088 176.117 -0.064 0.000 1.260 4 I CA -0.644 60.623 61.300 -0.056 0.000 1.365 4 I CB 0.102 38.058 38.000 -0.074 0.000 1.077 4 I HN -0.081 nan 8.210 nan 0.000 0.439 5 R N 2.978 123.450 120.500 -0.046 0.000 2.484 5 R HA 0.138 4.476 4.340 -0.002 0.000 0.293 5 R C -0.492 175.800 176.300 -0.012 0.000 1.023 5 R CA 0.426 56.508 56.100 -0.031 0.000 1.037 5 R CB 0.331 30.640 30.300 0.015 0.000 0.951 5 R HN 0.500 nan 8.270 nan 0.000 0.418 6 Q N 3.794 123.588 119.800 -0.010 0.000 2.280 6 Q HA 0.058 4.396 4.340 -0.002 0.000 0.259 6 Q C -0.971 175.049 176.000 0.032 0.000 0.964 6 Q CA -0.371 55.433 55.803 0.002 0.000 0.844 6 Q CB 1.106 29.829 28.738 -0.025 0.000 1.334 6 Q HN 0.933 nan 8.270 nan 0.000 0.423 7 N N 3.023 121.752 118.700 0.048 0.000 2.747 7 N HA -0.256 4.483 4.740 -0.002 0.000 0.249 7 N C -1.786 173.801 175.510 0.127 0.000 1.107 7 N CA 0.449 53.535 53.050 0.060 0.000 0.707 7 N CB -0.348 38.166 38.487 0.045 0.000 1.054 7 N HN 0.563 nan 8.380 nan 0.000 0.555 8 Y N 1.677 121.956 120.300 -0.036 0.000 2.447 8 Y HA 0.351 4.900 4.550 -0.002 0.000 0.325 8 Y C 0.189 176.067 175.900 -0.036 0.000 0.976 8 Y CA -0.513 57.563 58.100 -0.039 0.000 1.280 8 Y CB 0.538 38.966 38.460 -0.054 0.000 1.104 8 Y HN 0.193 nan 8.280 nan 0.000 0.486 9 S N 1.494 117.041 115.700 -0.256 0.000 2.585 9 S HA 0.060 4.529 4.470 -0.002 0.000 0.273 9 S C 1.307 175.717 174.600 -0.317 0.000 1.339 9 S CA 0.079 58.147 58.200 -0.220 0.000 1.028 9 S CB 1.137 64.237 63.200 -0.167 0.000 0.906 9 S HN 0.781 nan 8.310 nan 0.000 0.528 10 T N -0.540 113.905 114.554 -0.182 0.000 2.881 10 T HA -0.094 4.254 4.350 -0.002 0.000 0.270 10 T C 1.191 175.787 174.700 -0.172 0.000 1.068 10 T CA 1.368 63.373 62.100 -0.159 0.000 1.131 10 T CB -0.598 68.217 68.868 -0.088 0.000 0.871 10 T HN 0.691 nan 8.240 nan 0.000 0.479 11 E N 0.971 121.073 120.200 -0.163 0.000 2.072 11 E HA 0.013 4.362 4.350 -0.002 0.000 0.191 11 E C 2.386 178.883 176.600 -0.171 0.000 0.985 11 E CA 0.785 57.105 56.400 -0.135 0.000 0.801 11 E CB -0.613 29.025 29.700 -0.104 0.000 0.750 11 E HN 0.343 nan 8.360 nan 0.000 0.452 12 V N 1.094 120.852 119.914 -0.260 0.000 2.307 12 V HA -0.265 3.854 4.120 -0.002 0.000 0.245 12 V C 2.374 178.269 176.094 -0.333 0.000 1.045 12 V CA 2.055 64.176 62.300 -0.299 0.000 1.024 12 V CB -0.452 31.128 31.823 -0.405 0.000 0.651 12 V HN 0.333 nan 8.190 nan 0.000 0.449 13 E N 0.429 120.325 120.200 -0.507 0.000 2.070 13 E HA -0.288 4.060 4.350 -0.002 0.000 0.197 13 E C 2.180 178.709 176.600 -0.118 0.000 1.004 13 E CA 1.764 58.002 56.400 -0.269 0.000 0.805 13 E CB -0.242 29.338 29.700 -0.199 0.000 0.744 13 E HN 0.562 nan 8.360 nan 0.000 0.451 14 A N 0.992 123.738 122.820 -0.123 0.000 1.898 14 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 14 A C 2.379 179.925 177.584 -0.062 0.000 1.181 14 A CA 1.716 53.705 52.037 -0.079 0.000 0.620 14 A CB -0.676 18.282 19.000 -0.070 0.000 0.819 14 A HN 0.431 nan 8.150 nan 0.000 0.442 15 A N -0.646 122.132 122.820 -0.070 0.000 1.969 15 A HA 0.074 4.393 4.320 -0.002 0.000 0.218 15 A C 2.177 179.745 177.584 -0.028 0.000 1.169 15 A CA 1.554 53.566 52.037 -0.042 0.000 0.635 15 A CB -0.740 18.233 19.000 -0.045 0.000 0.810 15 A HN 0.338 nan 8.150 nan 0.000 0.445 16 V N 1.022 120.914 119.914 -0.037 0.000 2.343 16 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 16 V C 2.277 178.356 176.094 -0.025 0.000 1.051 16 V CA 2.078 64.367 62.300 -0.018 0.000 1.036 16 V CB -0.886 30.946 31.823 0.016 0.000 0.654 16 V HN 0.553 nan 8.190 nan 0.000 0.451 17 N N 0.272 118.944 118.700 -0.046 0.000 2.166 17 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 17 N C 1.961 177.459 175.510 -0.020 0.000 1.019 17 N CA 1.291 54.298 53.050 -0.072 0.000 0.856 17 N CB -0.333 38.091 38.487 -0.106 0.000 0.993 17 N HN 0.474 nan 8.380 nan 0.000 0.426 18 R N 0.090 120.588 120.500 -0.002 0.000 2.115 18 R HA -0.028 4.311 4.340 -0.002 0.000 0.230 18 R C 1.880 178.220 176.300 0.067 0.000 1.111 18 R CA 0.505 56.622 56.100 0.028 0.000 0.976 18 R CB -0.256 30.054 30.300 0.017 0.000 0.870 18 R HN 0.124 nan 8.270 nan 0.000 0.445 19 L N 0.405 121.669 121.223 0.068 0.000 2.131 19 L HA -0.070 4.269 4.340 -0.002 0.000 0.206 19 L C 2.037 179.028 176.870 0.202 0.000 1.087 19 L CA 1.253 56.173 54.840 0.133 0.000 0.767 19 L CB -0.127 41.971 42.059 0.065 0.000 0.917 19 L HN -0.133 nan 8.230 nan 0.000 0.441 20 V N 0.239 120.224 119.914 0.118 0.000 2.295 20 V HA -0.322 3.797 4.120 -0.002 0.000 0.246 20 V C 2.499 178.726 176.094 0.223 0.000 1.049 20 V CA 2.078 64.475 62.300 0.161 0.000 1.024 20 V CB -0.852 31.031 31.823 0.100 0.000 0.648 20 V HN 0.629 nan 8.190 nan 0.000 0.447 21 N N -0.016 118.786 118.700 0.171 0.000 2.120 21 N HA -0.169 4.570 4.740 -0.002 0.000 0.188 21 N C 1.817 177.424 175.510 0.161 0.000 1.024 21 N CA 1.450 54.599 53.050 0.165 0.000 0.852 21 N CB -0.059 38.500 38.487 0.120 0.000 1.003 21 N HN 0.312 nan 8.380 nan 0.000 0.424 22 L N 0.377 121.696 121.223 0.161 0.000 2.017 22 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 22 L C 2.066 179.003 176.870 0.112 0.000 1.073 22 L CA 1.453 56.364 54.840 0.119 0.000 0.745 22 L CB -1.015 41.111 42.059 0.111 0.000 0.894 22 L HN 0.226 nan 8.230 nan 0.000 0.432 23 Y N -1.085 119.280 120.300 0.108 0.000 2.242 23 Y HA -0.209 4.339 4.550 -0.002 0.000 0.291 23 Y C 2.343 178.326 175.900 0.138 0.000 1.137 23 Y CA 1.102 59.284 58.100 0.138 0.000 1.181 23 Y CB -0.163 38.399 38.460 0.170 0.000 0.989 23 Y HN 0.080 nan 8.280 nan 0.000 0.527 24 L N -0.737 120.648 121.223 0.270 0.000 2.056 24 L HA -0.216 4.122 4.340 -0.002 0.000 0.207 24 L C 2.432 179.401 176.870 0.164 0.000 1.078 24 L CA 1.245 56.200 54.840 0.192 0.000 0.749 24 L CB -0.452 41.703 42.059 0.160 0.000 0.901 24 L HN 0.116 nan 8.230 nan 0.000 0.433 25 R N -0.086 120.503 120.500 0.150 0.000 2.091 25 R HA -0.160 4.179 4.340 -0.002 0.000 0.238 25 R C 2.431 178.782 176.300 0.086 0.000 1.136 25 R CA 1.423 57.611 56.100 0.147 0.000 0.959 25 R CB -0.468 29.890 30.300 0.098 0.000 0.856 25 R HN 0.366 nan 8.270 nan 0.000 0.437 26 A N 0.050 122.879 122.820 0.016 0.000 1.898 26 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 26 A C 2.155 179.737 177.584 -0.003 0.000 1.181 26 A CA 1.761 53.737 52.037 -0.102 0.000 0.620 26 A CB -0.630 18.292 19.000 -0.130 0.000 0.819 26 A HN 0.313 nan 8.150 nan 0.000 0.442 27 S N -1.925 113.870 115.700 0.158 0.000 2.370 27 S HA -0.196 4.272 4.470 -0.002 0.000 0.226 27 S C 1.946 176.697 174.600 0.252 0.000 1.033 27 S CA 1.672 60.015 58.200 0.237 0.000 1.011 27 S CB -0.514 62.810 63.200 0.207 0.000 0.852 27 S HN 0.616 nan 8.310 nan 0.000 0.457 28 Y N 2.365 122.702 120.300 0.061 0.000 2.200 28 Y HA -0.016 4.533 4.550 -0.002 0.000 0.290 28 Y C 2.634 178.552 175.900 0.030 0.000 1.137 28 Y CA 1.716 59.852 58.100 0.060 0.000 1.163 28 Y CB -1.190 37.301 38.460 0.052 0.000 0.988 28 Y HN 0.264 nan 8.280 nan 0.000 0.518 29 T N -0.155 114.391 114.554 -0.013 0.000 2.746 29 T HA -0.212 4.137 4.350 -0.002 0.000 0.267 29 T C 1.583 176.080 174.700 -0.338 0.000 1.039 29 T CA 1.875 63.834 62.100 -0.236 0.000 1.142 29 T CB -0.532 68.112 68.868 -0.373 0.000 0.866 29 T HN 0.299 nan 8.240 nan 0.000 0.444 30 Y N 0.670 120.898 120.300 -0.119 0.000 2.314 30 Y HA 0.118 4.667 4.550 -0.001 0.000 0.293 30 Y C 2.068 177.962 175.900 -0.009 0.000 1.129 30 Y CA -0.328 57.694 58.100 -0.131 0.000 1.201 30 Y CB -0.796 37.647 38.460 -0.030 0.000 0.999 30 Y HN 0.106 nan 8.280 nan 0.000 0.541 31 L N -0.834 120.538 121.223 0.248 0.000 2.012 31 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 31 L C 2.603 179.677 176.870 0.340 0.000 1.073 31 L CA 2.168 57.202 54.840 0.325 0.000 0.748 31 L CB -1.043 41.239 42.059 0.371 0.000 0.891 31 L HN 0.174 nan 8.230 nan 0.000 0.431 32 S N -1.158 114.656 115.700 0.190 0.000 2.368 32 S HA -0.138 4.331 4.470 -0.002 0.000 0.224 32 S C 2.055 176.776 174.600 0.201 0.000 1.029 32 S CA 1.392 59.735 58.200 0.238 0.000 0.988 32 S CB -0.389 62.954 63.200 0.239 0.000 0.838 32 S HN 0.465 nan 8.310 nan 0.000 0.462 33 L N 0.896 121.977 121.223 -0.237 0.000 1.989 33 L HA -0.026 4.313 4.340 -0.002 0.000 0.211 33 L C 2.847 179.845 176.870 0.215 0.000 1.071 33 L CA 1.392 55.943 54.840 -0.482 0.000 0.749 33 L CB -1.102 40.289 42.059 -1.113 0.000 0.890 33 L HN 0.495 nan 8.230 nan 0.000 0.431 34 G N -0.509 108.442 108.800 0.251 0.000 2.459 34 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 34 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 34 G C 1.355 176.335 174.900 0.134 0.000 1.183 34 G CA 0.745 45.998 45.100 0.256 0.000 0.776 34 G HN 0.224 nan 8.290 nan 0.000 0.552 35 F N -0.592 119.510 119.950 0.254 0.000 2.293 35 F HA 0.068 4.594 4.527 -0.002 0.000 0.300 35 F C 2.260 178.187 175.800 0.213 0.000 1.086 35 F CA 0.707 58.832 58.000 0.210 0.000 1.375 35 F CB -0.420 38.680 39.000 0.167 0.000 1.045 35 F HN 0.245 nan 8.300 nan 0.000 0.516 36 Y N -0.407 120.052 120.300 0.264 0.000 2.181 36 Y HA -0.266 4.282 4.550 -0.002 0.000 0.288 36 Y C 1.795 177.675 175.900 -0.032 0.000 1.146 36 Y CA 1.559 59.722 58.100 0.105 0.000 1.164 36 Y CB -0.796 37.740 38.460 0.127 0.000 0.982 36 Y HN -0.001 nan 8.280 nan 0.000 0.515 37 F N 0.074 120.108 119.950 0.139 0.000 2.748 37 F HA -0.005 4.521 4.527 -0.002 0.000 0.299 37 F C 1.842 177.639 175.800 -0.005 0.000 1.154 37 F CA 1.324 59.346 58.000 0.037 0.000 1.446 37 F CB -0.340 38.788 39.000 0.213 0.000 1.112 37 F HN 0.143 nan 8.300 nan 0.000 0.584 38 D N -0.144 120.331 120.400 0.126 0.000 2.349 38 D HA -0.012 4.627 4.640 -0.002 0.000 0.215 38 D C 0.740 177.079 176.300 0.066 0.000 1.016 38 D CA 0.112 54.164 54.000 0.087 0.000 0.870 38 D CB 0.152 40.992 40.800 0.066 0.000 0.917 38 D HN 0.021 nan 8.370 nan 0.000 0.524 39 R N 0.393 120.888 120.500 -0.008 0.000 2.640 39 R HA 0.041 4.380 4.340 -0.002 0.000 0.270 39 R C 1.111 177.393 176.300 -0.030 0.000 1.024 39 R CA 0.667 56.744 56.100 -0.037 0.000 1.085 39 R CB 0.421 30.629 30.300 -0.153 0.000 0.963 39 R HN 0.310 nan 8.270 nan 0.000 0.426 40 D N 0.849 121.248 120.400 -0.002 0.000 2.218 40 D HA -0.196 4.443 4.640 -0.002 0.000 0.204 40 D C 0.646 176.941 176.300 -0.008 0.000 0.976 40 D CA 1.288 55.291 54.000 0.006 0.000 0.853 40 D CB 0.076 40.885 40.800 0.015 0.000 0.939 40 D HN 0.623 nan 8.370 nan 0.000 0.481 41 D N -0.173 120.207 120.400 -0.033 0.000 2.325 41 D HA -0.006 4.633 4.640 -0.002 0.000 0.225 41 D C 1.296 177.557 176.300 -0.066 0.000 1.096 41 D CA -0.099 53.880 54.000 -0.035 0.000 0.844 41 D CB 0.517 41.301 40.800 -0.028 0.000 0.925 41 D HN 0.368 nan 8.370 nan 0.000 0.513 42 V N -0.008 119.845 119.914 -0.101 0.000 3.134 42 V HA 0.414 4.533 4.120 -0.002 0.000 0.222 42 V C 0.954 177.065 176.094 0.027 0.000 1.247 42 V CA 0.278 62.508 62.300 -0.116 0.000 1.281 42 V CB -0.561 30.997 31.823 -0.442 0.000 1.169 42 V HN 0.309 nan 8.190 nan 0.000 0.512 43 A N 0.961 123.802 122.820 0.034 0.000 2.578 43 A HA -0.189 4.130 4.320 -0.002 0.000 0.298 43 A C -0.194 177.470 177.584 0.133 0.000 1.472 43 A CA 0.801 52.887 52.037 0.081 0.000 0.734 43 A CB -2.034 17.003 19.000 0.062 0.000 1.091 43 A HN 0.482 nan 8.150 nan 0.000 0.426 44 L N 0.178 121.514 121.223 0.189 0.000 2.408 44 L HA 0.302 4.641 4.340 -0.002 0.000 0.257 44 L C 1.360 178.291 176.870 0.102 0.000 1.053 44 L CA -0.099 54.838 54.840 0.161 0.000 0.922 44 L CB 1.146 43.346 42.059 0.235 0.000 1.261 44 L HN 0.682 nan 8.230 nan 0.000 0.458 45 E N 2.138 122.367 120.200 0.049 0.000 2.085 45 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 45 E C 1.876 178.476 176.600 0.001 0.000 0.994 45 E CA 1.541 57.958 56.400 0.027 0.000 0.801 45 E CB 0.271 29.969 29.700 -0.003 0.000 0.743 45 E HN 0.851 nan 8.360 nan 0.000 0.453 46 G N 0.185 108.947 108.800 -0.063 0.000 2.422 46 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 46 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 46 G C 1.595 176.424 174.900 -0.118 0.000 1.140 46 G CA 0.846 45.883 45.100 -0.105 0.000 0.775 46 G HN 0.212 nan 8.290 nan 0.000 0.545 47 V N 0.279 120.091 119.914 -0.170 0.000 2.379 47 V HA -0.168 3.951 4.120 -0.002 0.000 0.245 47 V C 2.926 178.954 176.094 -0.110 0.000 1.044 47 V CA 1.450 63.554 62.300 -0.328 0.000 1.036 47 V CB -0.682 30.739 31.823 -0.670 0.000 0.664 47 V HN 0.576 nan 8.190 nan 0.000 0.453 48 C N 0.160 119.506 119.300 0.078 0.000 2.413 48 C HA -0.264 4.195 4.460 -0.002 0.000 0.276 48 C C 2.799 177.835 174.990 0.078 0.000 1.236 48 C CA 1.953 61.073 59.018 0.170 0.000 1.735 48 C CB -1.033 26.780 27.740 0.121 0.000 2.031 48 C HN 0.762 nan 8.230 nan 0.000 0.474 49 H N -1.213 117.837 119.070 -0.032 0.000 2.357 49 H HA -0.098 4.457 4.556 -0.002 0.000 0.301 49 H C 1.876 177.168 175.328 -0.061 0.000 1.082 49 H CA 2.286 58.302 56.048 -0.053 0.000 1.342 49 H CB -0.615 29.111 29.762 -0.060 0.000 1.389 49 H HN 0.593 nan 8.280 nan 0.000 0.511 50 F N -0.184 119.630 119.950 -0.225 0.000 2.091 50 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 50 F C 1.514 177.070 175.800 -0.407 0.000 1.103 50 F CA 1.518 59.293 58.000 -0.374 0.000 1.228 50 F CB -0.531 38.137 39.000 -0.553 0.000 0.984 50 F HN 0.130 nan 8.300 nan 0.000 0.477 51 F N 0.389 120.251 119.950 -0.147 0.000 2.293 51 F HA 0.061 4.587 4.527 -0.002 0.000 0.297 51 F C 2.479 178.127 175.800 -0.254 0.000 1.089 51 F CA 0.987 58.840 58.000 -0.245 0.000 1.377 51 F CB -0.933 38.095 39.000 0.047 0.000 1.051 51 F HN -0.167 nan 8.300 nan 0.000 0.511 52 R N 0.211 120.676 120.500 -0.059 0.000 2.092 52 R HA -0.118 4.221 4.340 -0.002 0.000 0.231 52 R C 2.041 178.211 176.300 -0.217 0.000 1.119 52 R CA 1.193 57.224 56.100 -0.116 0.000 0.970 52 R CB -0.345 29.850 30.300 -0.174 0.000 0.864 52 R HN 0.216 nan 8.270 nan 0.000 0.440 53 E N 0.939 120.911 120.200 -0.380 0.000 2.077 53 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 53 E C 2.121 178.525 176.600 -0.326 0.000 0.989 53 E CA 0.997 57.182 56.400 -0.358 0.000 0.800 53 E CB -0.143 29.315 29.700 -0.403 0.000 0.746 53 E HN 0.359 nan 8.360 nan 0.000 0.452 54 L N 0.449 121.382 121.223 -0.483 0.000 2.141 54 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 54 L C 2.536 179.239 176.870 -0.280 0.000 1.094 54 L CA 0.922 55.413 54.840 -0.582 0.000 0.763 54 L CB -0.494 40.828 42.059 -1.228 0.000 0.908 54 L HN 0.055 nan 8.230 nan 0.000 0.437 55 A N 0.065 122.829 122.820 -0.094 0.000 1.908 55 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 55 A C 2.282 179.914 177.584 0.081 0.000 1.181 55 A CA 2.026 54.143 52.037 0.133 0.000 0.627 55 A CB -0.526 18.582 19.000 0.179 0.000 0.818 55 A HN 0.517 nan 8.150 nan 0.000 0.445 56 E N -0.040 120.162 120.200 0.004 0.000 2.077 56 E HA -0.224 4.124 4.350 -0.002 0.000 0.193 56 E C 1.869 178.476 176.600 0.012 0.000 0.989 56 E CA 1.325 57.728 56.400 0.006 0.000 0.800 56 E CB -0.214 29.465 29.700 -0.035 0.000 0.746 56 E HN 0.727 nan 8.360 nan 0.000 0.452 57 E N 0.220 120.402 120.200 -0.029 0.000 2.077 57 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 57 E C 2.158 178.817 176.600 0.100 0.000 0.989 57 E CA 0.878 57.272 56.400 -0.010 0.000 0.800 57 E CB 0.031 29.688 29.700 -0.072 0.000 0.746 57 E HN 0.132 nan 8.360 nan 0.000 0.452 58 K N 0.799 121.295 120.400 0.160 0.000 2.097 58 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 58 K C 2.057 178.856 176.600 0.333 0.000 1.050 58 K CA 0.617 57.100 56.287 0.327 0.000 0.938 58 K CB -0.358 32.316 32.500 0.290 0.000 0.718 58 K HN 0.061 nan 8.250 nan 0.000 0.442 59 R N 1.517 122.142 120.500 0.208 0.000 2.091 59 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 59 R C 1.906 178.291 176.300 0.141 0.000 1.136 59 R CA 1.617 57.817 56.100 0.166 0.000 0.959 59 R CB 0.018 30.385 30.300 0.111 0.000 0.856 59 R HN 0.281 nan 8.270 nan 0.000 0.437 60 E N -1.149 119.112 120.200 0.102 0.000 2.110 60 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 60 E C 1.866 178.505 176.600 0.064 0.000 0.988 60 E CA 1.026 57.459 56.400 0.056 0.000 0.804 60 E CB -0.181 29.520 29.700 0.003 0.000 0.745 60 E HN 0.552 nan 8.360 nan 0.000 0.458 61 G N 1.346 110.214 108.800 0.113 0.000 2.421 61 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.216 61 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.216 61 G C 1.710 176.675 174.900 0.109 0.000 1.171 61 G CA 0.936 46.101 45.100 0.108 0.000 0.775 61 G HN 0.359 nan 8.290 nan 0.000 0.543 62 A N 0.904 123.809 122.820 0.142 0.000 1.908 62 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 62 A C 2.177 179.856 177.584 0.157 0.000 1.181 62 A CA 2.066 54.194 52.037 0.153 0.000 0.627 62 A CB -0.468 18.673 19.000 0.234 0.000 0.818 62 A HN 0.484 nan 8.150 nan 0.000 0.445 63 E N -0.744 119.543 120.200 0.146 0.000 2.110 63 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 63 E C 2.347 179.032 176.600 0.141 0.000 0.988 63 E CA 0.961 57.438 56.400 0.129 0.000 0.804 63 E CB -0.159 29.595 29.700 0.091 0.000 0.745 63 E HN 0.528 nan 8.360 nan 0.000 0.458 64 R N 0.375 120.980 120.500 0.174 0.000 2.075 64 R HA -0.082 4.257 4.340 -0.002 0.000 0.232 64 R C 2.450 178.987 176.300 0.395 0.000 1.126 64 R CA 0.840 57.104 56.100 0.273 0.000 0.963 64 R CB -0.257 30.202 30.300 0.265 0.000 0.858 64 R HN 0.179 nan 8.270 nan 0.000 0.435 65 L N 0.556 121.989 121.223 0.351 0.000 2.083 65 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 65 L C 2.321 179.232 176.870 0.068 0.000 1.083 65 L CA 1.145 56.107 54.840 0.203 0.000 0.752 65 L CB -0.341 41.752 42.059 0.058 0.000 0.899 65 L HN 0.183 nan 8.230 nan 0.000 0.433 66 L N -0.257 121.022 121.223 0.093 0.000 2.056 66 L HA -0.231 4.108 4.340 -0.002 0.000 0.207 66 L C 2.685 179.575 176.870 0.032 0.000 1.078 66 L CA 1.308 56.185 54.840 0.062 0.000 0.749 66 L CB -0.485 41.655 42.059 0.136 0.000 0.901 66 L HN 0.243 nan 8.230 nan 0.000 0.433 67 K N 0.058 120.492 120.400 0.057 0.000 2.057 67 K HA -0.243 4.076 4.320 -0.002 0.000 0.207 67 K C 2.290 178.870 176.600 -0.033 0.000 1.049 67 K CA 1.466 57.773 56.287 0.033 0.000 0.931 67 K CB -0.103 32.442 32.500 0.074 0.000 0.714 67 K HN 0.136 nan 8.250 nan 0.000 0.440 68 M N 1.165 120.713 119.600 -0.087 0.000 2.132 68 M HA -0.190 4.289 4.480 -0.002 0.000 0.263 68 M C 2.122 178.255 176.300 -0.280 0.000 1.065 68 M CA 1.810 56.941 55.300 -0.281 0.000 1.122 68 M CB -0.465 31.651 32.600 -0.807 0.000 1.365 68 M HN 0.239 nan 8.290 nan 0.000 0.411 69 Q N 0.930 120.617 119.800 -0.188 0.000 2.045 69 Q HA -0.202 4.137 4.340 -0.002 0.000 0.206 69 Q C 1.528 177.419 176.000 -0.182 0.000 0.991 69 Q CA 2.832 58.547 55.803 -0.147 0.000 0.851 69 Q CB -0.458 28.246 28.738 -0.057 0.000 0.911 69 Q HN 0.724 nan 8.270 nan 0.000 0.418 70 N N -1.081 117.546 118.700 -0.122 0.000 2.188 70 N HA -0.158 4.581 4.740 -0.002 0.000 0.184 70 N C 1.794 177.216 175.510 -0.146 0.000 1.018 70 N CA 0.967 53.955 53.050 -0.104 0.000 0.858 70 N CB -0.043 38.413 38.487 -0.051 0.000 0.989 70 N HN 0.359 nan 8.380 nan 0.000 0.426 71 Q N 0.134 119.833 119.800 -0.169 0.000 2.170 71 Q HA -0.022 4.317 4.340 -0.002 0.000 0.203 71 Q C 1.351 177.182 176.000 -0.282 0.000 0.976 71 Q CA 0.893 56.586 55.803 -0.184 0.000 0.858 71 Q CB 0.236 28.881 28.738 -0.156 0.000 0.907 71 Q HN 0.213 nan 8.270 nan 0.000 0.433 72 R N -1.124 119.120 120.500 -0.427 0.000 2.300 72 R HA 0.092 4.431 4.340 -0.002 0.000 0.199 72 R C 1.103 177.124 176.300 -0.464 0.000 0.920 72 R CA 0.796 56.521 56.100 -0.625 0.000 1.046 72 R CB 0.518 30.025 30.300 -1.322 0.000 0.984 72 R HN 0.410 nan 8.270 nan 0.000 0.493 73 G N 0.100 108.728 108.800 -0.288 0.000 2.141 73 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.242 73 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.242 73 G C 0.514 175.383 174.900 -0.052 0.000 0.982 73 G CA 0.075 45.093 45.100 -0.136 0.000 0.662 73 G HN 0.591 nan 8.290 nan 0.000 0.527 74 G N -0.864 107.902 108.800 -0.056 0.000 2.616 74 G HA2 0.576 4.534 3.960 -0.002 0.000 0.268 74 G HA3 0.576 4.534 3.960 -0.002 0.000 0.268 74 G C -0.143 174.771 174.900 0.023 0.000 1.213 74 G CA -0.608 44.568 45.100 0.125 0.000 0.926 74 G HN 0.304 nan 8.290 nan 0.000 0.523 75 R N -0.085 120.425 120.500 0.018 0.000 2.409 75 R HA 0.488 4.827 4.340 -0.002 0.000 0.313 75 R C 0.092 176.344 176.300 -0.079 0.000 0.953 75 R CA -0.751 55.333 56.100 -0.027 0.000 0.849 75 R CB 1.279 31.569 30.300 -0.018 0.000 1.171 75 R HN 0.665 nan 8.270 nan 0.000 0.458 76 A N 4.530 127.273 122.820 -0.129 0.000 2.546 76 A HA 0.270 4.589 4.320 -0.002 0.000 0.243 76 A C -0.116 177.256 177.584 -0.355 0.000 1.063 76 A CA 0.295 52.142 52.037 -0.316 0.000 0.757 76 A CB 0.145 18.917 19.000 -0.379 0.000 0.991 76 A HN 0.641 nan 8.150 nan 0.000 0.503 77 L N 2.848 123.801 121.223 -0.451 0.000 2.404 77 L HA 0.447 4.786 4.340 -0.002 0.000 0.272 77 L C -1.268 175.386 176.870 -0.359 0.000 0.980 77 L CA -0.326 54.344 54.840 -0.283 0.000 0.836 77 L CB 1.482 43.465 42.059 -0.126 0.000 1.238 77 L HN 0.682 nan 8.230 nan 0.000 0.408 78 F N 1.874 121.835 119.950 0.019 0.000 2.397 78 F HA 0.525 5.051 4.527 -0.002 0.000 0.331 78 F C 0.525 176.336 175.800 0.018 0.000 1.090 78 F CA -0.405 57.608 58.000 0.021 0.000 1.065 78 F CB 1.330 40.340 39.000 0.017 0.000 1.184 78 F HN 0.367 nan 8.300 nan 0.000 0.499 79 Q N 0.753 120.683 119.800 0.216 0.000 2.445 79 Q HA 0.286 4.625 4.340 -0.002 0.000 0.281 79 Q C -1.128 174.940 176.000 0.114 0.000 1.101 79 Q CA -1.016 54.863 55.803 0.127 0.000 0.833 79 Q CB 1.467 30.256 28.738 0.085 0.000 1.416 79 Q HN 0.501 nan 8.270 nan 0.000 0.451 80 D N 1.138 121.585 120.400 0.078 0.000 2.506 80 D HA 0.044 4.683 4.640 -0.002 0.000 0.234 80 D C -0.189 176.155 176.300 0.074 0.000 1.143 80 D CA 0.628 54.666 54.000 0.063 0.000 0.871 80 D CB 0.518 41.349 40.800 0.053 0.000 1.190 80 D HN 0.219 nan 8.370 nan 0.000 0.459 81 L N 2.510 123.773 121.223 0.067 0.000 2.265 81 L HA 0.169 4.508 4.340 -0.002 0.000 0.289 81 L C 0.914 177.873 176.870 0.149 0.000 1.033 81 L CA -0.768 54.130 54.840 0.096 0.000 0.814 81 L CB 0.835 42.923 42.059 0.048 0.000 1.203 81 L HN 0.296 nan 8.230 nan 0.000 0.423 82 Q N 3.845 123.731 119.800 0.142 0.000 2.392 82 Q HA 0.208 4.547 4.340 -0.002 0.000 0.262 82 Q C -0.422 175.693 176.000 0.190 0.000 1.003 82 Q CA -0.601 55.282 55.803 0.134 0.000 0.888 82 Q CB 0.900 29.687 28.738 0.080 0.000 1.260 82 Q HN 0.546 nan 8.270 nan 0.000 0.435 83 K N 1.736 122.212 120.400 0.128 0.000 2.219 83 K HA 0.355 4.674 4.320 -0.002 0.000 0.258 83 K C -2.350 174.206 176.600 -0.074 0.000 1.008 83 K CA -1.406 54.880 56.287 -0.000 0.000 0.928 83 K CB -0.233 32.251 32.500 -0.027 0.000 0.983 83 K HN 0.346 nan 8.250 nan 0.000 0.484 84 P HA -0.066 nan 4.420 nan 0.000 0.270 84 P C 0.299 177.577 177.300 -0.036 0.000 1.223 84 P CA -0.260 62.819 63.100 -0.036 0.000 0.785 84 P CB 0.731 32.472 31.700 0.070 0.000 0.923 85 S N -0.436 115.273 115.700 0.015 0.000 2.453 85 S HA -0.080 4.389 4.470 -0.002 0.000 0.231 85 S C 0.492 174.921 174.600 -0.285 0.000 1.005 85 S CA 0.671 58.820 58.200 -0.085 0.000 0.949 85 S CB -0.393 62.798 63.200 -0.016 0.000 0.774 85 S HN 0.534 nan 8.310 nan 0.000 0.510 86 Q N -0.367 119.078 119.800 -0.592 0.000 2.451 86 Q HA 0.423 4.761 4.340 -0.002 0.000 0.281 86 Q C -0.720 174.763 176.000 -0.861 0.000 1.099 86 Q CA -0.783 54.461 55.803 -0.932 0.000 0.806 86 Q CB 1.818 29.598 28.738 -1.597 0.000 1.419 86 Q HN 0.035 nan 8.270 nan 0.000 0.427 87 D N 0.454 120.468 120.400 -0.643 0.000 2.338 87 D HA 0.041 4.680 4.640 -0.002 0.000 0.208 87 D C -0.419 175.585 176.300 -0.493 0.000 0.997 87 D CA 0.980 54.732 54.000 -0.413 0.000 0.880 87 D CB 0.811 41.474 40.800 -0.229 0.000 0.980 87 D HN 0.412 nan 8.370 nan 0.000 0.509 88 E N -0.722 119.041 120.200 -0.728 0.000 2.248 88 E HA 0.249 4.598 4.350 -0.002 0.000 0.267 88 E C -0.450 175.483 176.600 -1.112 0.000 0.877 88 E CA -0.570 55.387 56.400 -0.737 0.000 0.759 88 E CB 1.797 31.326 29.700 -0.286 0.000 1.182 88 E HN 0.039 nan 8.360 nan 0.000 0.418 89 W N 1.722 122.217 121.300 -1.341 0.000 3.008 89 W HA 0.297 4.956 4.660 -0.001 0.000 0.355 89 W C 1.118 177.370 176.519 -0.444 0.000 1.095 89 W CA 0.358 57.217 57.345 -0.811 0.000 1.738 89 W CB 0.947 29.971 29.460 -0.728 0.000 1.091 89 W HN 0.983 nan 8.180 nan 0.000 0.574 90 G N 1.086 109.765 108.800 -0.201 0.000 2.509 90 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.259 90 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.259 90 G C 0.384 175.458 174.900 0.290 0.000 1.169 90 G CA 0.369 45.528 45.100 0.099 0.000 0.953 90 G HN 0.250 nan 8.290 nan 0.000 0.563 91 T N -2.936 111.787 114.554 0.282 0.000 2.862 91 T HA 0.589 4.938 4.350 -0.002 0.000 0.276 91 T C 1.611 176.613 174.700 0.502 0.000 0.974 91 T CA 0.990 63.303 62.100 0.356 0.000 0.966 91 T CB 1.071 70.068 68.868 0.215 0.000 1.072 91 T HN 0.990 nan 8.240 nan 0.000 0.538 92 T N 0.777 115.602 114.554 0.451 0.000 2.720 92 T HA -0.115 4.234 4.350 -0.002 0.000 0.268 92 T C 1.821 176.632 174.700 0.184 0.000 1.037 92 T CA 1.483 63.752 62.100 0.282 0.000 1.144 92 T CB -0.506 68.413 68.868 0.084 0.000 0.864 92 T HN 0.469 nan 8.240 nan 0.000 0.444 93 L N 1.710 122.999 121.223 0.110 0.000 2.017 93 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 93 L C 1.940 178.885 176.870 0.125 0.000 1.073 93 L CA 1.906 56.781 54.840 0.057 0.000 0.745 93 L CB -0.818 41.254 42.059 0.022 0.000 0.894 93 L HN 0.102 nan 8.230 nan 0.000 0.432 94 D N -0.097 120.403 120.400 0.168 0.000 2.123 94 D HA -0.203 4.436 4.640 -0.002 0.000 0.196 94 D C 2.141 178.576 176.300 0.226 0.000 0.992 94 D CA 1.682 55.785 54.000 0.172 0.000 0.833 94 D CB -0.205 40.697 40.800 0.170 0.000 0.954 94 D HN 0.529 nan 8.370 nan 0.000 0.455 95 A N 0.590 123.602 122.820 0.321 0.000 1.898 95 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 95 A C 2.164 179.936 177.584 0.313 0.000 1.181 95 A CA 1.548 53.781 52.037 0.326 0.000 0.620 95 A CB -0.485 18.857 19.000 0.571 0.000 0.819 95 A HN 0.136 nan 8.150 nan 0.000 0.442 96 M N -0.097 119.710 119.600 0.346 0.000 2.159 96 M HA -0.077 4.402 4.480 -0.002 0.000 0.263 96 M C 1.782 178.210 176.300 0.214 0.000 1.063 96 M CA 1.683 57.172 55.300 0.314 0.000 1.110 96 M CB -0.381 32.317 32.600 0.163 0.000 1.374 96 M HN 0.378 nan 8.290 nan 0.000 0.411 97 K N -0.652 119.842 120.400 0.156 0.000 2.057 97 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 97 K C 1.987 178.658 176.600 0.118 0.000 1.049 97 K CA 1.432 57.788 56.287 0.116 0.000 0.931 97 K CB -0.430 32.125 32.500 0.092 0.000 0.714 97 K HN 0.419 nan 8.250 nan 0.000 0.440 98 A N 1.413 124.313 122.820 0.133 0.000 1.933 98 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 98 A C 2.353 179.975 177.584 0.063 0.000 1.175 98 A CA 1.858 53.960 52.037 0.108 0.000 0.628 98 A CB -0.707 18.392 19.000 0.165 0.000 0.814 98 A HN 0.338 nan 8.150 nan 0.000 0.444 99 A N -0.426 122.466 122.820 0.120 0.000 1.898 99 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 99 A C 2.175 179.877 177.584 0.197 0.000 1.181 99 A CA 1.466 53.633 52.037 0.217 0.000 0.620 99 A CB -0.503 18.816 19.000 0.531 0.000 0.819 99 A HN 0.558 nan 8.150 nan 0.000 0.442 100 I N -0.528 120.144 120.570 0.169 0.000 2.439 100 I HA -0.152 4.017 4.170 -0.002 0.000 0.251 100 I C 2.145 178.311 176.117 0.082 0.000 1.139 100 I CA 0.826 62.201 61.300 0.125 0.000 1.438 100 I CB 0.070 38.134 38.000 0.106 0.000 1.085 100 I HN 0.161 nan 8.210 nan 0.000 0.427 101 V N 0.939 120.894 119.914 0.069 0.000 2.332 101 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 101 V C 2.372 178.482 176.094 0.027 0.000 1.055 101 V CA 1.903 64.230 62.300 0.044 0.000 1.038 101 V CB -0.642 31.206 31.823 0.042 0.000 0.651 101 V HN 0.456 nan 8.190 nan 0.000 0.450 102 L N 0.125 121.357 121.223 0.014 0.000 2.017 102 L HA -0.112 4.226 4.340 -0.002 0.000 0.208 102 L C 2.479 179.344 176.870 -0.008 0.000 1.073 102 L CA 1.933 56.755 54.840 -0.030 0.000 0.745 102 L CB -0.862 41.125 42.059 -0.120 0.000 0.894 102 L HN 0.261 nan 8.230 nan 0.000 0.432 103 E N 0.186 120.416 120.200 0.049 0.000 2.110 103 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 103 E C 2.187 178.809 176.600 0.037 0.000 0.988 103 E CA 1.242 57.675 56.400 0.056 0.000 0.804 103 E CB -0.202 29.558 29.700 0.100 0.000 0.745 103 E HN 0.573 nan 8.360 nan 0.000 0.458 104 K N 0.801 121.224 120.400 0.039 0.000 2.097 104 K HA -0.088 4.231 4.320 -0.002 0.000 0.205 104 K C 2.366 178.981 176.600 0.024 0.000 1.050 104 K CA 1.386 57.693 56.287 0.033 0.000 0.938 104 K CB -0.165 32.355 32.500 0.033 0.000 0.718 104 K HN 0.092 nan 8.250 nan 0.000 0.442 105 S N 1.306 117.014 115.700 0.013 0.000 2.382 105 S HA -0.123 4.346 4.470 -0.002 0.000 0.228 105 S C 2.027 176.628 174.600 0.002 0.000 1.027 105 S CA 0.909 59.112 58.200 0.006 0.000 0.991 105 S CB -0.491 62.706 63.200 -0.004 0.000 0.823 105 S HN 0.195 nan 8.310 nan 0.000 0.469 106 L N 1.733 122.944 121.223 -0.021 0.000 2.056 106 L HA -0.062 4.277 4.340 -0.002 0.000 0.207 106 L C 2.977 179.877 176.870 0.051 0.000 1.078 106 L CA 1.603 56.422 54.840 -0.035 0.000 0.749 106 L CB -0.839 41.118 42.059 -0.171 0.000 0.901 106 L HN 0.527 nan 8.230 nan 0.000 0.433 107 N N -0.190 118.543 118.700 0.054 0.000 2.104 107 N HA -0.285 4.454 4.740 -0.002 0.000 0.190 107 N C 1.979 177.525 175.510 0.061 0.000 1.024 107 N CA 1.300 54.394 53.050 0.073 0.000 0.853 107 N CB 0.139 38.660 38.487 0.058 0.000 1.008 107 N HN 0.214 nan 8.380 nan 0.000 0.424 108 Q N 0.886 120.713 119.800 0.045 0.000 2.124 108 Q HA -0.010 4.329 4.340 -0.002 0.000 0.202 108 Q C 1.797 177.826 176.000 0.048 0.000 0.977 108 Q CA 1.775 57.602 55.803 0.041 0.000 0.850 108 Q CB -0.438 28.318 28.738 0.031 0.000 0.901 108 Q HN 0.443 nan 8.270 nan 0.000 0.429 109 A N -0.062 122.790 122.820 0.053 0.000 1.902 109 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 109 A C 2.094 179.720 177.584 0.070 0.000 1.181 109 A CA 1.357 53.430 52.037 0.060 0.000 0.623 109 A CB -0.736 18.306 19.000 0.070 0.000 0.818 109 A HN 0.443 nan 8.150 nan 0.000 0.443 110 L N -0.625 120.651 121.223 0.088 0.000 2.046 110 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 110 L C 2.570 179.492 176.870 0.087 0.000 1.077 110 L CA 1.135 56.023 54.840 0.079 0.000 0.747 110 L CB -0.546 41.577 42.059 0.105 0.000 0.896 110 L HN 0.376 nan 8.230 nan 0.000 0.432 111 L N -0.623 120.646 121.223 0.076 0.000 2.046 111 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 111 L C 2.254 179.183 176.870 0.098 0.000 1.077 111 L CA 1.053 55.940 54.840 0.078 0.000 0.747 111 L CB -0.679 41.409 42.059 0.048 0.000 0.896 111 L HN 0.282 nan 8.230 nan 0.000 0.432 112 D N 0.074 120.515 120.400 0.069 0.000 2.117 112 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 112 D C 2.055 178.385 176.300 0.050 0.000 0.987 112 D CA 1.070 55.102 54.000 0.053 0.000 0.829 112 D CB -0.147 40.675 40.800 0.036 0.000 0.961 112 D HN 0.132 nan 8.370 nan 0.000 0.460 113 L N 0.422 121.679 121.223 0.057 0.000 2.093 113 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 113 L C 2.159 179.061 176.870 0.053 0.000 1.085 113 L CA 1.728 56.592 54.840 0.039 0.000 0.755 113 L CB -0.661 41.418 42.059 0.033 0.000 0.904 113 L HN 0.158 nan 8.230 nan 0.000 0.435 114 H N -0.430 118.648 119.070 0.013 0.000 2.353 114 H HA -0.100 4.454 4.556 -0.002 0.000 0.300 114 H C 1.908 177.244 175.328 0.013 0.000 1.090 114 H CA 1.474 57.533 56.048 0.018 0.000 1.327 114 H CB 0.294 30.068 29.762 0.021 0.000 1.383 114 H HN 0.462 nan 8.280 nan 0.000 0.508 115 A N 1.246 124.111 122.820 0.075 0.000 1.902 115 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 115 A C 2.539 180.098 177.584 -0.042 0.000 1.181 115 A CA 1.332 53.385 52.037 0.026 0.000 0.623 115 A CB -0.823 18.210 19.000 0.055 0.000 0.818 115 A HN 0.420 nan 8.150 nan 0.000 0.443 116 L N 0.225 121.426 121.223 -0.036 0.000 2.012 116 L HA -0.051 4.288 4.340 -0.002 0.000 0.210 116 L C 2.412 179.232 176.870 -0.083 0.000 1.073 116 L CA 2.484 57.293 54.840 -0.052 0.000 0.748 116 L CB -1.161 40.871 42.059 -0.045 0.000 0.891 116 L HN 0.299 nan 8.230 nan 0.000 0.431 117 G N -1.603 107.130 108.800 -0.111 0.000 2.440 117 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 117 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 117 G C 1.565 176.374 174.900 -0.150 0.000 1.154 117 G CA 0.966 45.989 45.100 -0.127 0.000 0.767 117 G HN 0.502 nan 8.290 nan 0.000 0.552 118 S N 1.138 116.707 115.700 -0.220 0.000 2.356 118 S HA -0.037 4.431 4.470 -0.002 0.000 0.223 118 S C 2.793 177.346 174.600 -0.078 0.000 1.032 118 S CA 1.255 59.361 58.200 -0.158 0.000 1.005 118 S CB -0.449 62.665 63.200 -0.144 0.000 0.867 118 S HN 0.597 nan 8.310 nan 0.000 0.449 119 A N 0.703 123.484 122.820 -0.064 0.000 1.972 119 A HA -0.099 4.219 4.320 -0.002 0.000 0.219 119 A C 1.963 179.522 177.584 -0.041 0.000 1.169 119 A CA 1.355 53.367 52.037 -0.041 0.000 0.635 119 A CB -0.453 18.526 19.000 -0.035 0.000 0.810 119 A HN 0.460 nan 8.150 nan 0.000 0.446 120 Q N -1.448 118.322 119.800 -0.051 0.000 2.365 120 Q HA 0.478 4.817 4.340 -0.002 0.000 0.203 120 Q C 0.460 176.441 176.000 -0.032 0.000 0.929 120 Q CA 0.583 56.359 55.803 -0.045 0.000 0.948 120 Q CB -0.128 28.573 28.738 -0.061 0.000 1.043 120 Q HN 0.834 nan 8.270 nan 0.000 0.505 121 A N 1.630 124.430 122.820 -0.033 0.000 2.362 121 A HA -0.200 4.119 4.320 -0.002 0.000 0.290 121 A C -0.280 177.302 177.584 -0.003 0.000 1.441 121 A CA 1.000 53.026 52.037 -0.019 0.000 0.743 121 A CB -1.414 17.581 19.000 -0.009 0.000 1.125 121 A HN 0.356 nan 8.150 nan 0.000 0.378 122 D N 0.807 121.203 120.400 -0.007 0.000 2.456 122 D HA 0.370 5.009 4.640 -0.002 0.000 0.287 122 D C -0.927 175.399 176.300 0.044 0.000 1.186 122 D CA -1.467 52.554 54.000 0.035 0.000 0.916 122 D CB 0.756 41.580 40.800 0.041 0.000 1.029 122 D HN 0.262 nan 8.370 nan 0.000 0.498 123 P HA -0.162 nan 4.420 nan 0.000 0.220 123 P C 1.286 178.635 177.300 0.082 0.000 1.148 123 P CA 0.982 64.114 63.100 0.052 0.000 0.803 123 P CB 0.342 32.073 31.700 0.052 0.000 0.782 124 H N 0.026 119.123 119.070 0.044 0.000 2.357 124 H HA -0.090 4.465 4.556 -0.002 0.000 0.301 124 H C 1.958 177.346 175.328 0.100 0.000 1.082 124 H CA 1.250 57.332 56.048 0.057 0.000 1.342 124 H CB -0.733 29.044 29.762 0.026 0.000 1.389 124 H HN -0.083 nan 8.280 nan 0.000 0.511 125 L N -0.181 121.121 121.223 0.131 0.000 2.017 125 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 125 L C 2.314 179.254 176.870 0.116 0.000 1.073 125 L CA 1.748 56.665 54.840 0.130 0.000 0.745 125 L CB -1.006 41.137 42.059 0.139 0.000 0.894 125 L HN 0.473 nan 8.230 nan 0.000 0.432 126 C N -0.222 119.113 119.300 0.060 0.000 2.413 126 C HA -0.176 4.283 4.460 -0.002 0.000 0.276 126 C C 2.507 177.579 174.990 0.137 0.000 1.236 126 C CA 1.138 60.230 59.018 0.122 0.000 1.735 126 C CB -1.134 26.620 27.740 0.024 0.000 2.031 126 C HN 0.736 nan 8.230 nan 0.000 0.474 127 D N -0.370 120.049 120.400 0.031 0.000 2.117 127 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 127 D C 1.881 178.116 176.300 -0.107 0.000 0.987 127 D CA 1.100 55.077 54.000 -0.039 0.000 0.829 127 D CB -0.309 40.447 40.800 -0.073 0.000 0.961 127 D HN 0.459 nan 8.370 nan 0.000 0.460 128 F N 0.336 120.115 119.950 -0.285 0.000 2.095 128 F HA -0.156 4.370 4.527 -0.002 0.000 0.298 128 F C 1.769 177.497 175.800 -0.120 0.000 1.104 128 F CA 1.047 58.865 58.000 -0.304 0.000 1.232 128 F CB -0.307 38.549 39.000 -0.239 0.000 0.987 128 F HN 0.018 nan 8.300 nan 0.000 0.475 129 L N 0.719 121.937 121.223 -0.009 0.000 2.056 129 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 129 L C 2.350 179.214 176.870 -0.009 0.000 1.078 129 L CA 1.754 56.606 54.840 0.020 0.000 0.749 129 L CB -1.338 40.807 42.059 0.145 0.000 0.901 129 L HN 0.238 nan 8.230 nan 0.000 0.433 130 E N -1.366 118.809 120.200 -0.041 0.000 2.106 130 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 130 E C 2.187 178.724 176.600 -0.106 0.000 0.984 130 E CA 1.280 57.642 56.400 -0.062 0.000 0.806 130 E CB -0.012 29.661 29.700 -0.045 0.000 0.750 130 E HN 0.373 nan 8.360 nan 0.000 0.458 131 S N -0.299 115.269 115.700 -0.221 0.000 2.387 131 S HA -0.078 4.391 4.470 -0.002 0.000 0.226 131 S C 1.354 175.862 174.600 -0.153 0.000 1.026 131 S CA 0.942 58.989 58.200 -0.254 0.000 0.972 131 S CB -0.108 62.806 63.200 -0.477 0.000 0.814 131 S HN 0.430 nan 8.310 nan 0.000 0.477 132 H N -2.264 116.636 119.070 -0.284 0.000 2.986 132 H HA 0.351 4.906 4.556 -0.002 0.000 0.267 132 H C 0.487 175.385 175.328 -0.718 0.000 1.072 132 H CA 0.027 55.766 56.048 -0.515 0.000 1.202 132 H CB 0.572 29.868 29.762 -0.777 0.000 1.535 132 H HN 0.288 nan 8.280 nan 0.000 0.522 133 F N -1.389 118.508 119.950 -0.088 0.000 2.411 133 F HA 0.042 4.568 4.527 -0.001 0.000 0.286 133 F C 1.379 177.178 175.800 -0.002 0.000 0.858 133 F CA -0.209 57.774 58.000 -0.028 0.000 1.080 133 F CB 0.105 39.081 39.000 -0.040 0.000 0.961 133 F HN -0.078 nan 8.300 nan 0.000 0.742 134 L N 0.909 122.226 121.223 0.156 0.000 2.017 134 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 134 L C 1.946 178.839 176.870 0.038 0.000 1.073 134 L CA 2.089 56.975 54.840 0.076 0.000 0.745 134 L CB -1.091 40.969 42.059 0.002 0.000 0.894 134 L HN 0.139 nan 8.230 nan 0.000 0.432 135 D N -0.873 119.532 120.400 0.009 0.000 2.183 135 D HA -0.202 4.437 4.640 -0.002 0.000 0.203 135 D C 2.180 178.478 176.300 -0.003 0.000 0.969 135 D CA 0.912 54.909 54.000 -0.005 0.000 0.842 135 D CB 0.173 40.960 40.800 -0.020 0.000 0.957 135 D HN 0.440 nan 8.370 nan 0.000 0.484 136 E N 0.017 120.213 120.200 -0.006 0.000 2.077 136 E HA -0.226 4.122 4.350 -0.002 0.000 0.193 136 E C 1.670 178.284 176.600 0.023 0.000 0.989 136 E CA 0.984 57.376 56.400 -0.013 0.000 0.800 136 E CB 0.044 29.710 29.700 -0.056 0.000 0.746 136 E HN 0.131 nan 8.360 nan 0.000 0.452 137 E N 0.427 120.668 120.200 0.067 0.000 2.051 137 E HA -0.132 4.216 4.350 -0.002 0.000 0.192 137 E C 2.289 178.915 176.600 0.044 0.000 0.991 137 E CA 0.938 57.385 56.400 0.078 0.000 0.799 137 E CB -0.416 29.352 29.700 0.114 0.000 0.748 137 E HN 0.192 nan 8.360 nan 0.000 0.449 138 V N 1.469 121.401 119.914 0.031 0.000 2.287 138 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 138 V C 2.283 178.380 176.094 0.005 0.000 1.053 138 V CA 2.001 64.310 62.300 0.015 0.000 1.027 138 V CB -0.342 31.484 31.823 0.006 0.000 0.646 138 V HN 0.242 nan 8.190 nan 0.000 0.447 139 K N -0.629 119.770 120.400 -0.002 0.000 2.057 139 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 139 K C 2.046 178.636 176.600 -0.016 0.000 1.049 139 K CA 1.396 57.675 56.287 -0.013 0.000 0.931 139 K CB -0.346 32.142 32.500 -0.020 0.000 0.714 139 K HN 0.276 nan 8.250 nan 0.000 0.440 140 L N 1.368 122.587 121.223 -0.006 0.000 2.056 140 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 140 L C 1.853 178.731 176.870 0.013 0.000 1.078 140 L CA 1.492 56.329 54.840 -0.004 0.000 0.749 140 L CB -0.212 41.847 42.059 -0.001 0.000 0.901 140 L HN 0.124 nan 8.230 nan 0.000 0.433 141 I N -0.442 120.142 120.570 0.024 0.000 2.226 141 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 141 I C 2.466 178.587 176.117 0.008 0.000 1.100 141 I CA 1.301 62.619 61.300 0.031 0.000 1.374 141 I CB -0.366 37.654 38.000 0.035 0.000 1.057 141 I HN 0.249 nan 8.210 nan 0.000 0.413 142 K N 1.780 122.176 120.400 -0.007 0.000 2.032 142 K HA -0.243 4.076 4.320 -0.002 0.000 0.209 142 K C 2.044 178.610 176.600 -0.058 0.000 1.048 142 K CA 1.779 58.052 56.287 -0.023 0.000 0.927 142 K CB -0.292 32.195 32.500 -0.021 0.000 0.712 142 K HN 0.113 nan 8.250 nan 0.000 0.441 143 K N -0.286 120.062 120.400 -0.087 0.000 2.057 143 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 143 K C 2.095 178.503 176.600 -0.321 0.000 1.049 143 K CA 1.763 57.925 56.287 -0.209 0.000 0.931 143 K CB -0.104 32.290 32.500 -0.177 0.000 0.714 143 K HN 0.180 nan 8.250 nan 0.000 0.440 144 M N -0.309 119.222 119.600 -0.115 0.000 2.175 144 M HA -0.069 4.409 4.480 -0.002 0.000 0.264 144 M C 2.252 178.553 176.300 0.001 0.000 1.063 144 M CA 1.639 56.931 55.300 -0.013 0.000 1.119 144 M CB -0.383 32.288 32.600 0.119 0.000 1.377 144 M HN 0.381 nan 8.290 nan 0.000 0.415 145 G N 0.464 109.259 108.800 -0.008 0.000 2.440 145 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.218 145 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.218 145 G C 1.006 175.905 174.900 -0.001 0.000 1.154 145 G CA 1.224 46.326 45.100 0.003 0.000 0.767 145 G HN 0.341 nan 8.290 nan 0.000 0.552 146 D N 0.088 120.471 120.400 -0.027 0.000 2.097 146 D HA -0.079 4.560 4.640 -0.002 0.000 0.195 146 D C 2.257 178.620 176.300 0.105 0.000 0.989 146 D CA 0.936 54.941 54.000 0.010 0.000 0.827 146 D CB -0.394 40.392 40.800 -0.022 0.000 0.966 146 D HN 0.275 nan 8.370 nan 0.000 0.456 147 H N 0.341 119.424 119.070 0.022 0.000 2.321 147 H HA 0.011 4.566 4.556 -0.002 0.000 0.300 147 H C 2.429 177.643 175.328 -0.190 0.000 1.087 147 H CA 0.477 56.529 56.048 0.007 0.000 1.319 147 H CB -0.729 29.039 29.762 0.009 0.000 1.379 147 H HN 0.137 nan 8.280 nan 0.000 0.501 148 L N -0.125 121.106 121.223 0.014 0.000 2.042 148 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 148 L C 2.442 179.261 176.870 -0.084 0.000 1.076 148 L CA 1.708 56.512 54.840 -0.060 0.000 0.749 148 L CB -0.536 41.520 42.059 -0.004 0.000 0.893 148 L HN 0.279 nan 8.230 nan 0.000 0.432 149 T N -0.747 113.784 114.554 -0.037 0.000 2.746 149 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 149 T C 1.723 176.392 174.700 -0.051 0.000 1.039 149 T CA 1.298 63.380 62.100 -0.030 0.000 1.142 149 T CB -0.203 68.664 68.868 -0.001 0.000 0.866 149 T HN 0.339 nan 8.240 nan 0.000 0.444 150 N N 0.857 119.525 118.700 -0.052 0.000 2.142 150 N HA 0.035 4.774 4.740 -0.002 0.000 0.186 150 N C 1.964 177.337 175.510 -0.228 0.000 1.023 150 N CA 0.937 53.955 53.050 -0.055 0.000 0.852 150 N CB -0.221 38.342 38.487 0.127 0.000 0.998 150 N HN 0.371 nan 8.380 nan 0.000 0.424 151 I N 1.818 122.087 120.570 -0.502 0.000 2.163 151 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 151 I C 2.392 178.375 176.117 -0.225 0.000 1.085 151 I CA 1.242 62.221 61.300 -0.534 0.000 1.347 151 I CB -0.251 37.377 38.000 -0.621 0.000 1.044 151 I HN 0.126 nan 8.210 nan 0.000 0.408 152 Q N 0.101 119.809 119.800 -0.153 0.000 2.084 152 Q HA -0.253 4.086 4.340 -0.002 0.000 0.202 152 Q C 2.351 178.320 176.000 -0.051 0.000 0.978 152 Q CA 1.523 57.280 55.803 -0.077 0.000 0.844 152 Q CB -0.246 28.461 28.738 -0.051 0.000 0.898 152 Q HN 0.371 nan 8.270 nan 0.000 0.426 153 R N 0.539 121.010 120.500 -0.049 0.000 2.096 153 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 153 R C 1.935 178.225 176.300 -0.016 0.000 1.127 153 R CA 1.001 57.088 56.100 -0.022 0.000 0.968 153 R CB -0.067 30.227 30.300 -0.010 0.000 0.861 153 R HN 0.229 nan 8.270 nan 0.000 0.440 154 L N 0.822 122.028 121.223 -0.028 0.000 2.395 154 L HA 0.016 4.355 4.340 -0.002 0.000 0.218 154 L C 1.061 177.931 176.870 -0.001 0.000 1.130 154 L CA -0.069 54.768 54.840 -0.005 0.000 0.826 154 L CB -0.056 42.005 42.059 0.003 0.000 0.941 154 L HN 0.097 nan 8.230 nan 0.000 0.451 159 A N 0.220 123.060 122.820 0.034 0.000 1.902 159 A HA 0.035 4.354 4.320 -0.002 0.000 0.217 159 A C 1.858 179.479 177.584 0.061 0.000 1.181 159 A CA 2.189 54.251 52.037 0.042 0.000 0.623 159 A CB -0.501 18.523 19.000 0.040 0.000 0.818 159 A HN 0.571 nan 8.150 nan 0.000 0.443 160 G N 0.010 108.844 108.800 0.058 0.000 2.446 160 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 160 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 160 G C 1.512 176.469 174.900 0.095 0.000 1.168 160 G CA 1.306 46.449 45.100 0.071 0.000 0.771 160 G HN 0.538 nan 8.290 nan 0.000 0.551 161 L N 1.632 122.900 121.223 0.075 0.000 2.012 161 L HA 0.116 4.455 4.340 -0.002 0.000 0.210 161 L C 2.804 179.762 176.870 0.146 0.000 1.073 161 L CA 2.537 57.438 54.840 0.101 0.000 0.748 161 L CB -1.072 41.024 42.059 0.062 0.000 0.891 161 L HN 0.171 nan 8.230 nan 0.000 0.431 162 G N -1.227 107.635 108.800 0.102 0.000 2.440 162 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.218 162 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.218 162 G C 1.526 176.499 174.900 0.121 0.000 1.154 162 G CA 0.849 46.005 45.100 0.093 0.000 0.767 162 G HN 0.561 nan 8.290 nan 0.000 0.552 163 E N -0.888 119.388 120.200 0.127 0.000 2.072 163 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 163 E C 2.057 178.765 176.600 0.180 0.000 0.985 163 E CA 0.690 57.177 56.400 0.145 0.000 0.801 163 E CB -0.283 29.505 29.700 0.147 0.000 0.750 163 E HN 0.524 nan 8.360 nan 0.000 0.452 164 Y N 1.009 121.350 120.300 0.068 0.000 2.145 164 Y HA -0.192 4.357 4.550 -0.002 0.000 0.286 164 Y C 1.853 177.771 175.900 0.031 0.000 1.145 164 Y CA 1.646 59.773 58.100 0.045 0.000 1.148 164 Y CB -0.194 38.285 38.460 0.032 0.000 0.981 164 Y HN 0.029 nan 8.280 nan 0.000 0.507 165 L N -1.368 119.895 121.223 0.067 0.000 2.093 165 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 165 L C 2.309 179.135 176.870 -0.073 0.000 1.085 165 L CA 1.367 56.185 54.840 -0.037 0.000 0.755 165 L CB -0.702 41.402 42.059 0.076 0.000 0.904 165 L HN 0.273 nan 8.230 nan 0.000 0.435 166 F N 0.994 120.862 119.950 -0.137 0.000 2.102 166 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 166 F C 2.686 178.336 175.800 -0.250 0.000 1.105 166 F CA 1.805 59.695 58.000 -0.183 0.000 1.239 166 F CB -0.191 38.707 39.000 -0.169 0.000 0.991 166 F HN 0.070 nan 8.300 nan 0.000 0.474 167 E N 0.405 120.478 120.200 -0.211 0.000 2.077 167 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 167 E C 2.305 178.670 176.600 -0.392 0.000 0.989 167 E CA 1.047 57.256 56.400 -0.319 0.000 0.800 167 E CB -0.102 29.495 29.700 -0.170 0.000 0.746 167 E HN 0.303 nan 8.360 nan 0.000 0.452 168 R N -0.110 120.132 120.500 -0.430 0.000 2.073 168 R HA 0.014 4.353 4.340 -0.002 0.000 0.229 168 R C 2.455 178.563 176.300 -0.320 0.000 1.120 168 R CA 0.802 56.655 56.100 -0.411 0.000 0.967 168 R CB -0.345 29.630 30.300 -0.543 0.000 0.862 168 R HN 0.298 nan 8.270 nan 0.000 0.436 169 L N -0.983 120.045 121.223 -0.324 0.000 2.609 169 L HA 0.129 4.468 4.340 -0.002 0.000 0.230 169 L C 1.554 178.235 176.870 -0.316 0.000 1.087 169 L CA 0.399 55.086 54.840 -0.255 0.000 0.874 169 L CB 0.307 42.263 42.059 -0.171 0.000 1.114 169 L HN 0.053 nan 8.230 nan 0.000 0.488 170 T N -0.397 113.839 114.554 -0.530 0.000 3.071 170 T HA 0.266 4.615 4.350 -0.002 0.000 0.239 170 T C 0.922 175.258 174.700 -0.607 0.000 0.997 170 T CA 0.153 61.868 62.100 -0.641 0.000 1.134 170 T CB 0.385 68.575 68.868 -1.129 0.000 0.928 170 T HN -0.092 nan 8.240 nan 0.000 0.453 171 L N 0.000 120.799 121.223 -0.707 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 171 L CA 0.000 54.535 54.840 -0.509 0.000 0.813 171 L CB 0.000 41.720 42.059 -0.565 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502