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 2gyd_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 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 3 Q N 3.502 123.289 119.800 -0.021 0.000 2.297 3 Q HA -0.093 4.246 4.340 -0.002 0.000 0.208 3 Q C 1.543 177.525 176.000 -0.030 0.000 0.981 3 Q CA 2.137 57.927 55.803 -0.022 0.000 0.876 3 Q CB -0.703 28.023 28.738 -0.021 0.000 0.921 3 Q HN 0.913 nan 8.270 nan 0.000 0.446 4 I N -2.603 117.942 120.570 -0.041 0.000 3.941 4 I HA 0.224 4.393 4.170 -0.002 0.000 0.321 4 I C 0.985 177.062 176.117 -0.067 0.000 1.284 4 I CA -0.658 60.606 61.300 -0.058 0.000 1.226 4 I CB 0.128 38.081 38.000 -0.078 0.000 1.045 4 I HN -0.073 nan 8.210 nan 0.000 0.420 5 R N 2.972 123.443 120.500 -0.048 0.000 2.522 5 R HA 0.161 4.500 4.340 -0.002 0.000 0.284 5 R C -0.521 175.770 176.300 -0.014 0.000 1.032 5 R CA 0.375 56.456 56.100 -0.032 0.000 1.049 5 R CB 0.385 30.694 30.300 0.014 0.000 0.956 5 R HN 0.509 nan 8.270 nan 0.000 0.422 6 Q N 3.760 123.553 119.800 -0.011 0.000 2.280 6 Q HA 0.048 4.387 4.340 -0.002 0.000 0.259 6 Q C -0.955 175.063 176.000 0.030 0.000 0.964 6 Q CA -0.361 55.442 55.803 0.000 0.000 0.844 6 Q CB 1.072 29.795 28.738 -0.025 0.000 1.334 6 Q HN 0.944 nan 8.270 nan 0.000 0.423 7 N N 2.925 121.652 118.700 0.045 0.000 2.741 7 N HA -0.259 4.480 4.740 -0.002 0.000 0.250 7 N C -1.736 173.850 175.510 0.126 0.000 1.115 7 N CA 0.505 53.591 53.050 0.060 0.000 0.724 7 N CB -0.332 38.183 38.487 0.047 0.000 1.090 7 N HN 0.557 nan 8.380 nan 0.000 0.558 8 Y N 1.715 121.990 120.300 -0.042 0.000 2.464 8 Y HA 0.352 4.902 4.550 -0.001 0.000 0.326 8 Y C 0.216 176.090 175.900 -0.043 0.000 0.969 8 Y CA -0.576 57.495 58.100 -0.048 0.000 1.270 8 Y CB 0.550 38.970 38.460 -0.067 0.000 1.103 8 Y HN 0.184 nan 8.280 nan 0.000 0.491 9 S N 1.537 117.078 115.700 -0.266 0.000 2.593 9 S HA 0.068 4.537 4.470 -0.002 0.000 0.269 9 S C 1.313 175.712 174.600 -0.335 0.000 1.334 9 S CA 0.063 58.123 58.200 -0.233 0.000 1.015 9 S CB 1.140 64.237 63.200 -0.172 0.000 0.912 9 S HN 0.781 nan 8.310 nan 0.000 0.541 10 T N -0.483 113.954 114.554 -0.195 0.000 2.833 10 T HA -0.108 4.241 4.350 -0.002 0.000 0.269 10 T C 1.227 175.816 174.700 -0.184 0.000 1.054 10 T CA 1.401 63.398 62.100 -0.171 0.000 1.135 10 T CB -0.653 68.157 68.868 -0.098 0.000 0.869 10 T HN 0.689 nan 8.240 nan 0.000 0.466 11 E N 0.974 121.074 120.200 -0.168 0.000 2.051 11 E HA -0.006 4.343 4.350 -0.002 0.000 0.192 11 E C 2.386 178.881 176.600 -0.176 0.000 0.991 11 E CA 0.878 57.194 56.400 -0.139 0.000 0.799 11 E CB -0.630 29.007 29.700 -0.106 0.000 0.748 11 E HN 0.347 nan 8.360 nan 0.000 0.449 12 V N 0.976 120.731 119.914 -0.264 0.000 2.307 12 V HA -0.260 3.858 4.120 -0.002 0.000 0.245 12 V C 2.353 178.242 176.094 -0.342 0.000 1.045 12 V CA 2.012 64.132 62.300 -0.300 0.000 1.024 12 V CB -0.433 31.166 31.823 -0.374 0.000 0.651 12 V HN 0.318 nan 8.190 nan 0.000 0.449 13 E N 0.360 120.245 120.200 -0.524 0.000 2.070 13 E HA -0.295 4.054 4.350 -0.002 0.000 0.197 13 E C 2.204 178.722 176.600 -0.137 0.000 1.004 13 E CA 1.783 58.005 56.400 -0.297 0.000 0.805 13 E CB -0.256 29.306 29.700 -0.231 0.000 0.744 13 E HN 0.562 nan 8.360 nan 0.000 0.451 14 A N 0.966 123.705 122.820 -0.135 0.000 1.898 14 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 14 A C 2.380 179.922 177.584 -0.070 0.000 1.181 14 A CA 1.796 53.780 52.037 -0.088 0.000 0.620 14 A CB -0.721 18.233 19.000 -0.076 0.000 0.819 14 A HN 0.433 nan 8.150 nan 0.000 0.442 15 A N -0.615 122.159 122.820 -0.076 0.000 1.930 15 A HA 0.034 4.353 4.320 -0.002 0.000 0.217 15 A C 2.204 179.767 177.584 -0.035 0.000 1.175 15 A CA 1.665 53.673 52.037 -0.047 0.000 0.627 15 A CB -0.810 18.161 19.000 -0.049 0.000 0.815 15 A HN 0.355 nan 8.150 nan 0.000 0.443 16 V N 0.993 120.879 119.914 -0.046 0.000 2.343 16 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 16 V C 2.303 178.373 176.094 -0.039 0.000 1.051 16 V CA 2.100 64.380 62.300 -0.032 0.000 1.036 16 V CB -0.907 30.915 31.823 -0.002 0.000 0.654 16 V HN 0.555 nan 8.190 nan 0.000 0.451 17 N N 0.235 118.900 118.700 -0.060 0.000 2.104 17 N HA -0.152 4.587 4.740 -0.002 0.000 0.190 17 N C 1.976 177.466 175.510 -0.032 0.000 1.024 17 N CA 1.374 54.373 53.050 -0.085 0.000 0.853 17 N CB -0.338 38.079 38.487 -0.116 0.000 1.008 17 N HN 0.481 nan 8.380 nan 0.000 0.424 18 R N 0.187 120.679 120.500 -0.013 0.000 2.081 18 R HA -0.054 4.285 4.340 -0.002 0.000 0.235 18 R C 2.024 178.359 176.300 0.059 0.000 1.131 18 R CA 0.655 56.767 56.100 0.020 0.000 0.960 18 R CB -0.420 29.888 30.300 0.013 0.000 0.856 18 R HN 0.119 nan 8.270 nan 0.000 0.436 19 L N 0.706 121.963 121.223 0.057 0.000 2.141 19 L HA -0.116 4.223 4.340 -0.002 0.000 0.209 19 L C 2.064 179.048 176.870 0.190 0.000 1.094 19 L CA 1.369 56.281 54.840 0.120 0.000 0.763 19 L CB -0.203 41.886 42.059 0.050 0.000 0.908 19 L HN -0.094 nan 8.230 nan 0.000 0.437 20 V N 0.117 120.095 119.914 0.107 0.000 2.287 20 V HA -0.333 3.786 4.120 -0.002 0.000 0.248 20 V C 2.510 178.732 176.094 0.213 0.000 1.053 20 V CA 2.093 64.484 62.300 0.151 0.000 1.027 20 V CB -0.878 30.995 31.823 0.083 0.000 0.646 20 V HN 0.633 nan 8.190 nan 0.000 0.447 21 N N -0.043 118.754 118.700 0.161 0.000 2.104 21 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 21 N C 1.861 177.465 175.510 0.157 0.000 1.024 21 N CA 1.517 54.661 53.050 0.157 0.000 0.853 21 N CB -0.095 38.459 38.487 0.113 0.000 1.008 21 N HN 0.308 nan 8.380 nan 0.000 0.424 22 L N 0.538 121.855 121.223 0.157 0.000 2.012 22 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 22 L C 2.005 178.940 176.870 0.108 0.000 1.073 22 L CA 1.520 56.431 54.840 0.118 0.000 0.748 22 L CB -0.987 41.139 42.059 0.112 0.000 0.891 22 L HN 0.240 nan 8.230 nan 0.000 0.431 23 Y N -1.193 119.170 120.300 0.105 0.000 2.200 23 Y HA -0.223 4.326 4.550 -0.002 0.000 0.290 23 Y C 2.355 178.339 175.900 0.139 0.000 1.137 23 Y CA 1.211 59.393 58.100 0.137 0.000 1.163 23 Y CB -0.182 38.379 38.460 0.167 0.000 0.988 23 Y HN 0.086 nan 8.280 nan 0.000 0.518 24 L N -0.645 120.741 121.223 0.271 0.000 2.046 24 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 24 L C 2.464 179.432 176.870 0.164 0.000 1.077 24 L CA 1.294 56.249 54.840 0.191 0.000 0.747 24 L CB -0.497 41.657 42.059 0.159 0.000 0.896 24 L HN 0.138 nan 8.230 nan 0.000 0.432 25 R N -0.092 120.497 120.500 0.150 0.000 2.091 25 R HA -0.187 4.152 4.340 -0.002 0.000 0.238 25 R C 2.438 178.792 176.300 0.090 0.000 1.136 25 R CA 1.526 57.714 56.100 0.147 0.000 0.959 25 R CB -0.505 29.852 30.300 0.095 0.000 0.856 25 R HN 0.384 nan 8.270 nan 0.000 0.437 26 A N 0.058 122.888 122.820 0.017 0.000 1.902 26 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 26 A C 2.159 179.748 177.584 0.008 0.000 1.181 26 A CA 1.832 53.810 52.037 -0.098 0.000 0.623 26 A CB -0.687 18.234 19.000 -0.132 0.000 0.818 26 A HN 0.339 nan 8.150 nan 0.000 0.443 27 S N -1.893 113.906 115.700 0.165 0.000 2.370 27 S HA -0.209 4.260 4.470 -0.002 0.000 0.226 27 S C 1.959 176.715 174.600 0.259 0.000 1.033 27 S CA 1.731 60.076 58.200 0.243 0.000 1.011 27 S CB -0.536 62.790 63.200 0.210 0.000 0.852 27 S HN 0.603 nan 8.310 nan 0.000 0.457 28 Y N 2.411 122.750 120.300 0.064 0.000 2.181 28 Y HA -0.040 4.509 4.550 -0.002 0.000 0.288 28 Y C 2.681 178.599 175.900 0.030 0.000 1.146 28 Y CA 1.775 59.912 58.100 0.062 0.000 1.164 28 Y CB -1.237 37.256 38.460 0.054 0.000 0.982 28 Y HN 0.286 nan 8.280 nan 0.000 0.515 29 T N -0.163 114.385 114.554 -0.009 0.000 2.720 29 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 29 T C 1.617 176.103 174.700 -0.356 0.000 1.037 29 T CA 1.929 63.884 62.100 -0.242 0.000 1.144 29 T CB -0.587 68.055 68.868 -0.377 0.000 0.864 29 T HN 0.306 nan 8.240 nan 0.000 0.444 30 Y N 0.695 120.921 120.300 -0.122 0.000 2.293 30 Y HA 0.099 4.649 4.550 -0.001 0.000 0.291 30 Y C 2.094 177.981 175.900 -0.022 0.000 1.137 30 Y CA -0.250 57.766 58.100 -0.140 0.000 1.202 30 Y CB -0.800 37.638 38.460 -0.036 0.000 0.990 30 Y HN 0.102 nan 8.280 nan 0.000 0.537 31 L N -0.827 120.543 121.223 0.244 0.000 2.012 31 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 31 L C 2.628 179.704 176.870 0.343 0.000 1.073 31 L CA 2.133 57.166 54.840 0.323 0.000 0.748 31 L CB -1.040 41.253 42.059 0.391 0.000 0.891 31 L HN 0.187 nan 8.230 nan 0.000 0.431 32 S N -1.079 114.740 115.700 0.198 0.000 2.356 32 S HA -0.162 4.307 4.470 -0.002 0.000 0.223 32 S C 2.070 176.787 174.600 0.196 0.000 1.032 32 S CA 1.521 59.866 58.200 0.241 0.000 1.005 32 S CB -0.420 62.925 63.200 0.240 0.000 0.867 32 S HN 0.459 nan 8.310 nan 0.000 0.449 33 L N 0.897 121.964 121.223 -0.259 0.000 2.012 33 L HA -0.061 4.278 4.340 -0.002 0.000 0.210 33 L C 2.826 179.827 176.870 0.218 0.000 1.073 33 L CA 1.437 55.984 54.840 -0.488 0.000 0.748 33 L CB -1.088 40.303 42.059 -1.114 0.000 0.891 33 L HN 0.506 nan 8.230 nan 0.000 0.431 34 G N -0.614 108.328 108.800 0.237 0.000 2.459 34 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 34 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 34 G C 1.348 176.336 174.900 0.146 0.000 1.183 34 G CA 0.713 45.954 45.100 0.236 0.000 0.776 34 G HN 0.225 nan 8.290 nan 0.000 0.552 35 F N -0.633 119.471 119.950 0.255 0.000 2.293 35 F HA 0.074 4.600 4.527 -0.002 0.000 0.300 35 F C 2.270 178.202 175.800 0.219 0.000 1.086 35 F CA 0.655 58.783 58.000 0.213 0.000 1.375 35 F CB -0.452 38.649 39.000 0.169 0.000 1.045 35 F HN 0.230 nan 8.300 nan 0.000 0.516 36 Y N -0.279 120.189 120.300 0.280 0.000 2.128 36 Y HA -0.279 4.270 4.550 -0.002 0.000 0.284 36 Y C 1.844 177.736 175.900 -0.014 0.000 1.154 36 Y CA 1.570 59.740 58.100 0.116 0.000 1.149 36 Y CB -0.863 37.671 38.460 0.124 0.000 0.976 36 Y HN 0.003 nan 8.280 nan 0.000 0.505 37 F N 0.077 120.127 119.950 0.167 0.000 2.699 37 F HA -0.023 4.503 4.527 -0.002 0.000 0.298 37 F C 1.850 177.658 175.800 0.014 0.000 1.154 37 F CA 1.393 59.426 58.000 0.056 0.000 1.457 37 F CB -0.342 38.792 39.000 0.224 0.000 1.106 37 F HN 0.150 nan 8.300 nan 0.000 0.585 38 D N -0.172 120.319 120.400 0.152 0.000 2.349 38 D HA -0.007 4.632 4.640 -0.002 0.000 0.215 38 D C 0.718 177.066 176.300 0.079 0.000 1.016 38 D CA 0.094 54.162 54.000 0.114 0.000 0.870 38 D CB 0.156 41.026 40.800 0.118 0.000 0.917 38 D HN 0.020 nan 8.370 nan 0.000 0.524 39 R N 1.022 121.521 120.500 -0.002 0.000 2.640 39 R HA 0.011 4.350 4.340 -0.002 0.000 0.270 39 R C 1.422 177.703 176.300 -0.031 0.000 1.024 39 R CA 0.608 56.685 56.100 -0.040 0.000 1.085 39 R CB 0.483 30.685 30.300 -0.164 0.000 0.963 39 R HN 0.339 nan 8.270 nan 0.000 0.426 40 D N 2.215 122.614 120.400 -0.003 0.000 2.218 40 D HA -0.188 4.451 4.640 -0.002 0.000 0.204 40 D C 0.358 176.652 176.300 -0.010 0.000 0.976 40 D CA 1.181 55.184 54.000 0.006 0.000 0.853 40 D CB 0.042 40.851 40.800 0.015 0.000 0.939 40 D HN 0.613 nan 8.370 nan 0.000 0.481 41 D N 0.311 120.689 120.400 -0.036 0.000 2.328 41 D HA 0.010 4.649 4.640 -0.002 0.000 0.221 41 D C 1.549 177.807 176.300 -0.071 0.000 1.072 41 D CA -0.168 53.808 54.000 -0.039 0.000 0.850 41 D CB 0.639 41.419 40.800 -0.032 0.000 0.922 41 D HN 0.273 nan 8.370 nan 0.000 0.516 42 V N -0.003 119.847 119.914 -0.107 0.000 3.278 42 V HA 0.422 4.541 4.120 -0.002 0.000 0.215 42 V C 0.939 177.044 176.094 0.019 0.000 1.287 42 V CA 0.280 62.503 62.300 -0.129 0.000 1.302 42 V CB -0.578 30.962 31.823 -0.472 0.000 1.228 42 V HN 0.304 nan 8.190 nan 0.000 0.523 43 A N 0.917 123.756 122.820 0.031 0.000 2.578 43 A HA -0.189 4.130 4.320 -0.002 0.000 0.298 43 A C -0.202 177.467 177.584 0.142 0.000 1.472 43 A CA 0.783 52.871 52.037 0.084 0.000 0.734 43 A CB -2.042 16.996 19.000 0.063 0.000 1.091 43 A HN 0.479 nan 8.150 nan 0.000 0.426 44 L N 0.134 121.481 121.223 0.206 0.000 2.408 44 L HA 0.311 4.650 4.340 -0.002 0.000 0.257 44 L C 1.343 178.285 176.870 0.120 0.000 1.053 44 L CA 0.011 54.960 54.840 0.182 0.000 0.922 44 L CB 1.140 43.353 42.059 0.257 0.000 1.261 44 L HN 0.686 nan 8.230 nan 0.000 0.458 45 E N 2.199 122.438 120.200 0.065 0.000 2.085 45 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 45 E C 1.907 178.514 176.600 0.012 0.000 0.994 45 E CA 1.620 58.045 56.400 0.042 0.000 0.801 45 E CB 0.219 29.926 29.700 0.013 0.000 0.743 45 E HN 0.831 nan 8.360 nan 0.000 0.453 46 G N 0.120 108.887 108.800 -0.055 0.000 2.432 46 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 46 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 46 G C 1.585 176.415 174.900 -0.117 0.000 1.135 46 G CA 0.902 45.939 45.100 -0.104 0.000 0.767 46 G HN 0.226 nan 8.290 nan 0.000 0.550 47 V N 0.244 120.062 119.914 -0.160 0.000 2.323 47 V HA -0.165 3.954 4.120 -0.002 0.000 0.244 47 V C 2.927 178.956 176.094 -0.108 0.000 1.041 47 V CA 1.457 63.567 62.300 -0.316 0.000 1.025 47 V CB -0.712 30.731 31.823 -0.634 0.000 0.656 47 V HN 0.570 nan 8.190 nan 0.000 0.451 48 C N 0.195 119.544 119.300 0.081 0.000 2.398 48 C HA -0.276 4.183 4.460 -0.002 0.000 0.276 48 C C 2.806 177.838 174.990 0.070 0.000 1.222 48 C CA 2.009 61.131 59.018 0.172 0.000 1.746 48 C CB -1.069 26.754 27.740 0.137 0.000 2.039 48 C HN 0.778 nan 8.230 nan 0.000 0.470 49 H N -1.334 117.717 119.070 -0.033 0.000 2.389 49 H HA -0.103 4.452 4.556 -0.002 0.000 0.299 49 H C 1.893 177.179 175.328 -0.071 0.000 1.081 49 H CA 2.268 58.282 56.048 -0.056 0.000 1.345 49 H CB -0.571 29.154 29.762 -0.061 0.000 1.393 49 H HN 0.577 nan 8.280 nan 0.000 0.520 50 F N -0.089 119.726 119.950 -0.225 0.000 2.091 50 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 50 F C 1.505 177.048 175.800 -0.428 0.000 1.103 50 F CA 1.561 59.327 58.000 -0.389 0.000 1.228 50 F CB -0.569 38.073 39.000 -0.598 0.000 0.984 50 F HN 0.142 nan 8.300 nan 0.000 0.477 51 F N 0.396 120.249 119.950 -0.162 0.000 2.234 51 F HA 0.040 4.566 4.527 -0.001 0.000 0.296 51 F C 2.489 178.125 175.800 -0.274 0.000 1.089 51 F CA 1.045 58.887 58.000 -0.263 0.000 1.343 51 F CB -0.964 38.049 39.000 0.022 0.000 1.040 51 F HN -0.168 nan 8.300 nan 0.000 0.498 52 R N 0.230 120.681 120.500 -0.081 0.000 2.096 52 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 52 R C 2.043 178.203 176.300 -0.234 0.000 1.127 52 R CA 1.264 57.276 56.100 -0.146 0.000 0.968 52 R CB -0.372 29.799 30.300 -0.216 0.000 0.861 52 R HN 0.205 nan 8.270 nan 0.000 0.440 53 E N 0.949 120.914 120.200 -0.393 0.000 2.077 53 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 53 E C 2.127 178.530 176.600 -0.327 0.000 0.989 53 E CA 1.033 57.216 56.400 -0.362 0.000 0.800 53 E CB -0.194 29.270 29.700 -0.394 0.000 0.746 53 E HN 0.359 nan 8.360 nan 0.000 0.452 54 L N 0.436 121.367 121.223 -0.487 0.000 2.093 54 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 54 L C 2.540 179.243 176.870 -0.279 0.000 1.085 54 L CA 0.966 55.453 54.840 -0.588 0.000 0.755 54 L CB -0.560 40.742 42.059 -1.261 0.000 0.904 54 L HN 0.054 nan 8.230 nan 0.000 0.435 55 A N 0.101 122.867 122.820 -0.091 0.000 1.917 55 A HA -0.302 4.017 4.320 -0.002 0.000 0.219 55 A C 2.284 179.917 177.584 0.082 0.000 1.182 55 A CA 2.182 54.299 52.037 0.132 0.000 0.633 55 A CB -0.571 18.528 19.000 0.165 0.000 0.819 55 A HN 0.520 nan 8.150 nan 0.000 0.448 56 E N -0.578 119.624 120.200 0.004 0.000 2.051 56 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 56 E C 1.848 178.462 176.600 0.023 0.000 0.991 56 E CA 1.238 57.644 56.400 0.010 0.000 0.799 56 E CB -0.133 29.548 29.700 -0.032 0.000 0.748 56 E HN 0.525 nan 8.360 nan 0.000 0.449 57 E N 0.762 120.951 120.200 -0.019 0.000 2.085 57 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 57 E C 1.998 178.668 176.600 0.115 0.000 0.994 57 E CA 0.965 57.368 56.400 0.004 0.000 0.801 57 E CB -0.094 29.569 29.700 -0.061 0.000 0.743 57 E HN 0.202 nan 8.360 nan 0.000 0.453 58 K N 0.483 120.984 120.400 0.167 0.000 2.103 58 K HA -0.060 4.259 4.320 -0.002 0.000 0.204 58 K C 2.146 178.949 176.600 0.339 0.000 1.052 58 K CA 0.508 56.994 56.287 0.332 0.000 0.945 58 K CB -0.292 32.384 32.500 0.293 0.000 0.722 58 K HN 0.083 nan 8.250 nan 0.000 0.443 59 R N 1.714 122.342 120.500 0.214 0.000 2.081 59 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 59 R C 1.809 178.201 176.300 0.153 0.000 1.131 59 R CA 1.595 57.799 56.100 0.174 0.000 0.960 59 R CB 0.018 30.389 30.300 0.117 0.000 0.856 59 R HN 0.242 nan 8.270 nan 0.000 0.436 60 E N -0.893 119.378 120.200 0.118 0.000 2.110 60 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 60 E C 1.880 178.532 176.600 0.087 0.000 0.988 60 E CA 1.066 57.513 56.400 0.079 0.000 0.804 60 E CB -0.202 29.518 29.700 0.034 0.000 0.745 60 E HN 0.592 nan 8.360 nan 0.000 0.458 61 G N 1.317 110.198 108.800 0.136 0.000 2.446 61 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.217 61 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.217 61 G C 1.705 176.673 174.900 0.113 0.000 1.168 61 G CA 0.941 46.117 45.100 0.127 0.000 0.771 61 G HN 0.360 nan 8.290 nan 0.000 0.551 62 A N 0.883 123.798 122.820 0.158 0.000 1.908 62 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 62 A C 2.180 179.853 177.584 0.148 0.000 1.181 62 A CA 2.032 54.164 52.037 0.157 0.000 0.627 62 A CB -0.442 18.699 19.000 0.235 0.000 0.818 62 A HN 0.482 nan 8.150 nan 0.000 0.445 63 E N -0.734 119.550 120.200 0.139 0.000 2.106 63 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 63 E C 2.340 179.009 176.600 0.115 0.000 0.984 63 E CA 0.926 57.397 56.400 0.118 0.000 0.806 63 E CB -0.162 29.591 29.700 0.089 0.000 0.750 63 E HN 0.528 nan 8.360 nan 0.000 0.458 64 R N 0.425 121.009 120.500 0.139 0.000 2.081 64 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 64 R C 2.437 178.915 176.300 0.297 0.000 1.131 64 R CA 0.971 57.188 56.100 0.194 0.000 0.960 64 R CB -0.267 30.129 30.300 0.160 0.000 0.856 64 R HN 0.168 nan 8.270 nan 0.000 0.436 65 L N 0.431 121.823 121.223 0.282 0.000 2.083 65 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 65 L C 2.298 179.176 176.870 0.012 0.000 1.083 65 L CA 1.136 56.060 54.840 0.140 0.000 0.752 65 L CB -0.322 41.750 42.059 0.023 0.000 0.899 65 L HN 0.190 nan 8.230 nan 0.000 0.433 66 L N -0.336 120.918 121.223 0.051 0.000 2.056 66 L HA -0.215 4.124 4.340 -0.002 0.000 0.207 66 L C 2.701 179.568 176.870 -0.006 0.000 1.078 66 L CA 1.237 56.094 54.840 0.028 0.000 0.749 66 L CB -0.484 41.644 42.059 0.116 0.000 0.901 66 L HN 0.242 nan 8.230 nan 0.000 0.433 67 K N 0.125 120.532 120.400 0.011 0.000 2.026 67 K HA -0.247 4.072 4.320 -0.002 0.000 0.208 67 K C 2.296 178.841 176.600 -0.091 0.000 1.048 67 K CA 1.502 57.780 56.287 -0.016 0.000 0.929 67 K CB -0.109 32.400 32.500 0.016 0.000 0.713 67 K HN 0.139 nan 8.250 nan 0.000 0.439 68 M N 1.279 120.784 119.600 -0.158 0.000 2.117 68 M HA -0.216 4.263 4.480 -0.002 0.000 0.262 68 M C 2.134 178.232 176.300 -0.336 0.000 1.065 68 M CA 1.851 56.940 55.300 -0.352 0.000 1.114 68 M CB -0.495 31.583 32.600 -0.870 0.000 1.361 68 M HN 0.235 nan 8.290 nan 0.000 0.408 69 Q N 0.844 120.502 119.800 -0.237 0.000 2.045 69 Q HA -0.194 4.145 4.340 -0.002 0.000 0.206 69 Q C 1.545 177.423 176.000 -0.203 0.000 0.991 69 Q CA 2.808 58.503 55.803 -0.179 0.000 0.851 69 Q CB -0.463 28.224 28.738 -0.085 0.000 0.911 69 Q HN 0.720 nan 8.270 nan 0.000 0.418 70 N N -1.014 117.600 118.700 -0.144 0.000 2.166 70 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 70 N C 1.828 177.238 175.510 -0.166 0.000 1.019 70 N CA 1.031 54.007 53.050 -0.122 0.000 0.856 70 N CB -0.060 38.386 38.487 -0.069 0.000 0.993 70 N HN 0.365 nan 8.380 nan 0.000 0.426 71 Q N 0.210 119.893 119.800 -0.195 0.000 2.135 71 Q HA -0.055 4.284 4.340 -0.002 0.000 0.204 71 Q C 1.398 177.210 176.000 -0.313 0.000 0.981 71 Q CA 0.981 56.655 55.803 -0.215 0.000 0.856 71 Q CB 0.169 28.790 28.738 -0.197 0.000 0.902 71 Q HN 0.243 nan 8.270 nan 0.000 0.425 72 R N -1.026 119.195 120.500 -0.465 0.000 2.297 72 R HA 0.075 4.414 4.340 -0.002 0.000 0.197 72 R C 1.118 177.136 176.300 -0.470 0.000 0.943 72 R CA 0.813 56.514 56.100 -0.665 0.000 1.038 72 R CB 0.405 29.865 30.300 -1.399 0.000 0.957 72 R HN 0.433 nan 8.270 nan 0.000 0.484 73 G N 0.259 108.885 108.800 -0.290 0.000 2.143 73 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.249 73 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.249 73 G C 0.515 175.387 174.900 -0.047 0.000 0.981 73 G CA 0.123 45.141 45.100 -0.137 0.000 0.665 73 G HN 0.591 nan 8.290 nan 0.000 0.528 74 G N -0.885 107.891 108.800 -0.040 0.000 2.616 74 G HA2 0.572 4.531 3.960 -0.002 0.000 0.268 74 G HA3 0.572 4.531 3.960 -0.002 0.000 0.268 74 G C -0.103 174.808 174.900 0.017 0.000 1.213 74 G CA -0.615 44.562 45.100 0.128 0.000 0.926 74 G HN 0.312 nan 8.290 nan 0.000 0.523 75 R N -0.055 120.450 120.500 0.008 0.000 2.439 75 R HA 0.487 4.826 4.340 -0.002 0.000 0.310 75 R C 0.064 176.310 176.300 -0.090 0.000 0.955 75 R CA -0.754 55.324 56.100 -0.036 0.000 0.853 75 R CB 1.327 31.612 30.300 -0.026 0.000 1.171 75 R HN 0.653 nan 8.270 nan 0.000 0.449 76 A N 4.646 127.381 122.820 -0.140 0.000 2.546 76 A HA 0.281 4.600 4.320 -0.002 0.000 0.243 76 A C -0.102 177.255 177.584 -0.377 0.000 1.063 76 A CA 0.237 52.077 52.037 -0.329 0.000 0.757 76 A CB 0.100 18.869 19.000 -0.385 0.000 0.991 76 A HN 0.634 nan 8.150 nan 0.000 0.503 77 L N 2.966 123.918 121.223 -0.453 0.000 2.404 77 L HA 0.459 4.798 4.340 -0.002 0.000 0.272 77 L C -1.196 175.455 176.870 -0.366 0.000 0.980 77 L CA -0.334 54.327 54.840 -0.298 0.000 0.836 77 L CB 1.488 43.468 42.059 -0.132 0.000 1.238 77 L HN 0.667 nan 8.230 nan 0.000 0.408 78 F N 1.895 121.853 119.950 0.013 0.000 2.399 78 F HA 0.510 5.036 4.527 -0.002 0.000 0.334 78 F C 0.539 176.348 175.800 0.014 0.000 1.097 78 F CA -0.400 57.609 58.000 0.015 0.000 1.076 78 F CB 1.260 40.267 39.000 0.012 0.000 1.162 78 F HN 0.377 nan 8.300 nan 0.000 0.495 79 Q N 0.872 120.797 119.800 0.209 0.000 2.445 79 Q HA 0.286 4.625 4.340 -0.002 0.000 0.281 79 Q C -1.096 174.972 176.000 0.112 0.000 1.101 79 Q CA -1.024 54.853 55.803 0.123 0.000 0.833 79 Q CB 1.488 30.274 28.738 0.080 0.000 1.416 79 Q HN 0.504 nan 8.270 nan 0.000 0.451 80 D N 1.109 121.555 120.400 0.077 0.000 2.506 80 D HA 0.036 4.675 4.640 -0.002 0.000 0.234 80 D C -0.184 176.160 176.300 0.075 0.000 1.143 80 D CA 0.649 54.687 54.000 0.063 0.000 0.871 80 D CB 0.551 41.383 40.800 0.052 0.000 1.190 80 D HN 0.219 nan 8.370 nan 0.000 0.459 81 L N 2.491 123.754 121.223 0.067 0.000 2.262 81 L HA 0.158 4.497 4.340 -0.002 0.000 0.288 81 L C 0.919 177.878 176.870 0.147 0.000 1.035 81 L CA -0.753 54.143 54.840 0.095 0.000 0.820 81 L CB 0.878 42.962 42.059 0.041 0.000 1.204 81 L HN 0.305 nan 8.230 nan 0.000 0.424 82 Q N 3.954 123.840 119.800 0.143 0.000 2.392 82 Q HA 0.197 4.536 4.340 -0.002 0.000 0.262 82 Q C -0.422 175.699 176.000 0.201 0.000 1.003 82 Q CA -0.599 55.287 55.803 0.139 0.000 0.888 82 Q CB 0.927 29.714 28.738 0.082 0.000 1.260 82 Q HN 0.542 nan 8.270 nan 0.000 0.435 83 K N 1.715 122.198 120.400 0.137 0.000 2.276 83 K HA 0.320 4.639 4.320 -0.002 0.000 0.259 83 K C -2.345 174.206 176.600 -0.080 0.000 1.001 83 K CA -1.328 54.958 56.287 -0.002 0.000 0.927 83 K CB -0.326 32.154 32.500 -0.033 0.000 0.969 83 K HN 0.342 nan 8.250 nan 0.000 0.490 84 P HA -0.078 nan 4.420 nan 0.000 0.269 84 P C 0.293 177.570 177.300 -0.038 0.000 1.217 84 P CA -0.191 62.885 63.100 -0.041 0.000 0.783 84 P CB 0.692 32.434 31.700 0.070 0.000 0.898 85 S N -0.379 115.330 115.700 0.015 0.000 2.481 85 S HA -0.073 4.396 4.470 -0.002 0.000 0.231 85 S C 0.480 174.906 174.600 -0.289 0.000 0.996 85 S CA 0.647 58.794 58.200 -0.089 0.000 0.942 85 S CB -0.386 62.801 63.200 -0.021 0.000 0.768 85 S HN 0.531 nan 8.310 nan 0.000 0.520 86 Q N -0.433 119.013 119.800 -0.591 0.000 2.421 86 Q HA 0.416 4.755 4.340 -0.002 0.000 0.280 86 Q C -0.778 174.692 176.000 -0.883 0.000 1.085 86 Q CA -0.768 54.468 55.803 -0.945 0.000 0.807 86 Q CB 1.881 29.644 28.738 -1.625 0.000 1.405 86 Q HN 0.031 nan 8.270 nan 0.000 0.419 87 D N 0.426 120.431 120.400 -0.659 0.000 2.338 87 D HA 0.052 4.691 4.640 -0.002 0.000 0.208 87 D C -0.417 175.583 176.300 -0.500 0.000 0.997 87 D CA 0.951 54.697 54.000 -0.423 0.000 0.880 87 D CB 0.830 41.489 40.800 -0.235 0.000 0.980 87 D HN 0.402 nan 8.370 nan 0.000 0.509 88 E N -0.780 118.982 120.200 -0.730 0.000 2.266 88 E HA 0.261 4.610 4.350 -0.002 0.000 0.268 88 E C -0.450 175.470 176.600 -1.134 0.000 0.879 88 E CA -0.595 55.354 56.400 -0.753 0.000 0.762 88 E CB 1.845 31.367 29.700 -0.296 0.000 1.199 88 E HN 0.029 nan 8.360 nan 0.000 0.422 89 W N 1.565 122.022 121.300 -1.406 0.000 3.005 89 W HA 0.308 4.967 4.660 -0.001 0.000 0.374 89 W C 1.063 177.322 176.519 -0.433 0.000 1.076 89 W CA 0.303 57.161 57.345 -0.811 0.000 1.794 89 W CB 0.901 29.959 29.460 -0.670 0.000 1.113 89 W HN 0.973 nan 8.180 nan 0.000 0.584 90 G N 1.151 109.831 108.800 -0.200 0.000 2.527 90 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.268 90 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.268 90 G C 0.436 175.512 174.900 0.294 0.000 1.175 90 G CA 0.397 45.560 45.100 0.106 0.000 0.962 90 G HN 0.269 nan 8.290 nan 0.000 0.560 91 T N -2.756 111.964 114.554 0.277 0.000 2.788 91 T HA 0.553 4.902 4.350 -0.002 0.000 0.280 91 T C 1.653 176.653 174.700 0.499 0.000 0.984 91 T CA 1.037 63.344 62.100 0.345 0.000 0.972 91 T CB 0.956 69.950 68.868 0.210 0.000 1.039 91 T HN 1.020 nan 8.240 nan 0.000 0.530 92 T N 0.833 115.662 114.554 0.459 0.000 2.720 92 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 92 T C 1.819 176.634 174.700 0.191 0.000 1.037 92 T CA 1.408 63.690 62.100 0.303 0.000 1.144 92 T CB -0.494 68.439 68.868 0.107 0.000 0.864 92 T HN 0.469 nan 8.240 nan 0.000 0.444 93 L N 1.794 123.086 121.223 0.114 0.000 1.989 93 L HA -0.111 4.228 4.340 -0.002 0.000 0.211 93 L C 1.928 178.875 176.870 0.128 0.000 1.071 93 L CA 1.914 56.789 54.840 0.058 0.000 0.749 93 L CB -0.893 41.180 42.059 0.023 0.000 0.890 93 L HN 0.098 nan 8.230 nan 0.000 0.431 94 D N -0.077 120.427 120.400 0.173 0.000 2.116 94 D HA -0.213 4.426 4.640 -0.002 0.000 0.193 94 D C 2.152 178.593 176.300 0.234 0.000 0.998 94 D CA 1.739 55.847 54.000 0.180 0.000 0.836 94 D CB -0.270 40.636 40.800 0.176 0.000 0.951 94 D HN 0.522 nan 8.370 nan 0.000 0.449 95 A N 0.660 123.680 122.820 0.334 0.000 1.877 95 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 95 A C 2.185 179.960 177.584 0.317 0.000 1.186 95 A CA 1.844 54.081 52.037 0.333 0.000 0.620 95 A CB -0.567 18.781 19.000 0.581 0.000 0.822 95 A HN 0.149 nan 8.150 nan 0.000 0.443 96 M N -0.094 119.719 119.600 0.355 0.000 2.159 96 M HA -0.109 4.370 4.480 -0.002 0.000 0.263 96 M C 1.833 178.265 176.300 0.220 0.000 1.063 96 M CA 1.741 57.233 55.300 0.321 0.000 1.110 96 M CB -0.426 32.267 32.600 0.156 0.000 1.374 96 M HN 0.396 nan 8.290 nan 0.000 0.411 97 K N -0.710 119.786 120.400 0.161 0.000 2.032 97 K HA -0.110 4.209 4.320 -0.002 0.000 0.209 97 K C 1.970 178.644 176.600 0.123 0.000 1.048 97 K CA 1.547 57.906 56.287 0.120 0.000 0.927 97 K CB -0.448 32.110 32.500 0.097 0.000 0.712 97 K HN 0.437 nan 8.250 nan 0.000 0.441 98 A N 1.310 124.213 122.820 0.138 0.000 1.933 98 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 98 A C 2.335 179.959 177.584 0.067 0.000 1.175 98 A CA 1.774 53.878 52.037 0.112 0.000 0.628 98 A CB -0.653 18.453 19.000 0.176 0.000 0.814 98 A HN 0.346 nan 8.150 nan 0.000 0.444 99 A N -0.233 122.662 122.820 0.125 0.000 1.877 99 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 99 A C 2.183 179.892 177.584 0.209 0.000 1.186 99 A CA 1.518 53.693 52.037 0.230 0.000 0.620 99 A CB -0.563 18.776 19.000 0.565 0.000 0.822 99 A HN 0.559 nan 8.150 nan 0.000 0.443 100 I N -0.462 120.218 120.570 0.183 0.000 2.315 100 I HA -0.181 3.988 4.170 -0.002 0.000 0.248 100 I C 2.214 178.385 176.117 0.090 0.000 1.117 100 I CA 0.995 62.376 61.300 0.135 0.000 1.404 100 I CB 0.024 38.092 38.000 0.113 0.000 1.071 100 I HN 0.171 nan 8.210 nan 0.000 0.419 101 V N 0.851 120.810 119.914 0.075 0.000 2.287 101 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 101 V C 2.390 178.503 176.094 0.032 0.000 1.053 101 V CA 1.992 64.321 62.300 0.049 0.000 1.027 101 V CB -0.708 31.143 31.823 0.046 0.000 0.646 101 V HN 0.455 nan 8.190 nan 0.000 0.447 102 L N 0.177 121.411 121.223 0.018 0.000 2.012 102 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 102 L C 2.508 179.379 176.870 0.002 0.000 1.073 102 L CA 1.978 56.802 54.840 -0.027 0.000 0.748 102 L CB -0.907 41.078 42.059 -0.123 0.000 0.891 102 L HN 0.290 nan 8.230 nan 0.000 0.431 103 E N 0.056 120.293 120.200 0.062 0.000 2.077 103 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 103 E C 2.203 178.832 176.600 0.049 0.000 0.989 103 E CA 1.196 57.639 56.400 0.070 0.000 0.800 103 E CB -0.221 29.547 29.700 0.113 0.000 0.746 103 E HN 0.560 nan 8.360 nan 0.000 0.452 104 K N 0.827 121.256 120.400 0.048 0.000 2.103 104 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 104 K C 2.377 178.995 176.600 0.031 0.000 1.048 104 K CA 1.574 57.886 56.287 0.040 0.000 0.930 104 K CB -0.189 32.334 32.500 0.038 0.000 0.716 104 K HN 0.108 nan 8.250 nan 0.000 0.444 105 S N 1.214 116.926 115.700 0.019 0.000 2.383 105 S HA -0.111 4.358 4.470 -0.002 0.000 0.227 105 S C 2.035 176.641 174.600 0.009 0.000 1.026 105 S CA 0.847 59.054 58.200 0.011 0.000 0.981 105 S CB -0.507 62.693 63.200 -0.000 0.000 0.818 105 S HN 0.195 nan 8.310 nan 0.000 0.472 106 L N 1.824 123.039 121.223 -0.014 0.000 2.056 106 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 106 L C 2.986 179.897 176.870 0.069 0.000 1.078 106 L CA 1.718 56.542 54.840 -0.025 0.000 0.749 106 L CB -0.867 41.098 42.059 -0.156 0.000 0.901 106 L HN 0.543 nan 8.230 nan 0.000 0.433 107 N N -0.274 118.468 118.700 0.069 0.000 2.069 107 N HA -0.282 4.457 4.740 -0.002 0.000 0.191 107 N C 1.984 177.538 175.510 0.073 0.000 1.031 107 N CA 1.315 54.417 53.050 0.087 0.000 0.852 107 N CB 0.126 38.655 38.487 0.069 0.000 1.018 107 N HN 0.208 nan 8.380 nan 0.000 0.423 108 Q N 0.959 120.792 119.800 0.055 0.000 2.084 108 Q HA -0.030 4.309 4.340 -0.002 0.000 0.202 108 Q C 1.827 177.861 176.000 0.056 0.000 0.978 108 Q CA 1.890 57.722 55.803 0.049 0.000 0.844 108 Q CB -0.528 28.232 28.738 0.037 0.000 0.898 108 Q HN 0.448 nan 8.270 nan 0.000 0.426 109 A N 0.009 122.866 122.820 0.061 0.000 1.902 109 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 109 A C 2.126 179.758 177.584 0.079 0.000 1.181 109 A CA 1.473 53.551 52.037 0.068 0.000 0.623 109 A CB -0.800 18.247 19.000 0.078 0.000 0.818 109 A HN 0.450 nan 8.150 nan 0.000 0.443 110 L N -0.693 120.590 121.223 0.099 0.000 2.017 110 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 110 L C 2.584 179.516 176.870 0.102 0.000 1.073 110 L CA 1.235 56.130 54.840 0.091 0.000 0.745 110 L CB -0.589 41.544 42.059 0.123 0.000 0.894 110 L HN 0.380 nan 8.230 nan 0.000 0.432 111 L N -0.618 120.660 121.223 0.091 0.000 2.046 111 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 111 L C 2.257 179.195 176.870 0.114 0.000 1.077 111 L CA 1.038 55.935 54.840 0.096 0.000 0.747 111 L CB -0.688 41.407 42.059 0.061 0.000 0.896 111 L HN 0.277 nan 8.230 nan 0.000 0.432 112 D N 0.083 120.531 120.400 0.079 0.000 2.117 112 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 112 D C 2.067 178.401 176.300 0.056 0.000 0.987 112 D CA 1.073 55.109 54.000 0.061 0.000 0.829 112 D CB -0.190 40.636 40.800 0.042 0.000 0.961 112 D HN 0.122 nan 8.370 nan 0.000 0.460 113 L N 0.591 121.850 121.223 0.061 0.000 2.046 113 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 113 L C 2.196 179.100 176.870 0.056 0.000 1.077 113 L CA 1.743 56.609 54.840 0.043 0.000 0.747 113 L CB -0.719 41.361 42.059 0.035 0.000 0.896 113 L HN 0.174 nan 8.230 nan 0.000 0.432 114 H N -0.317 118.772 119.070 0.032 0.000 2.352 114 H HA -0.148 4.407 4.556 -0.002 0.000 0.299 114 H C 1.907 177.253 175.328 0.031 0.000 1.097 114 H CA 1.674 57.746 56.048 0.040 0.000 1.311 114 H CB 0.197 29.985 29.762 0.044 0.000 1.377 114 H HN 0.457 nan 8.280 nan 0.000 0.504 115 A N 1.288 124.154 122.820 0.077 0.000 1.902 115 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 115 A C 2.590 180.145 177.584 -0.049 0.000 1.181 115 A CA 1.440 53.495 52.037 0.030 0.000 0.623 115 A CB -0.912 18.128 19.000 0.067 0.000 0.818 115 A HN 0.427 nan 8.150 nan 0.000 0.443 116 L N 0.189 121.389 121.223 -0.038 0.000 2.012 116 L HA -0.070 4.269 4.340 -0.002 0.000 0.210 116 L C 2.451 179.272 176.870 -0.081 0.000 1.073 116 L CA 2.477 57.286 54.840 -0.051 0.000 0.748 116 L CB -1.160 40.874 42.059 -0.042 0.000 0.891 116 L HN 0.317 nan 8.230 nan 0.000 0.431 117 G N -1.656 107.080 108.800 -0.108 0.000 2.440 117 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 117 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 117 G C 1.573 176.386 174.900 -0.144 0.000 1.154 117 G CA 1.002 46.031 45.100 -0.118 0.000 0.767 117 G HN 0.502 nan 8.290 nan 0.000 0.552 118 S N 1.188 116.748 115.700 -0.233 0.000 2.359 118 S HA -0.061 4.408 4.470 -0.002 0.000 0.224 118 S C 2.809 177.365 174.600 -0.074 0.000 1.035 118 S CA 1.320 59.424 58.200 -0.159 0.000 1.018 118 S CB -0.511 62.598 63.200 -0.153 0.000 0.876 118 S HN 0.615 nan 8.310 nan 0.000 0.448 119 A N 0.793 123.575 122.820 -0.063 0.000 1.940 119 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 119 A C 1.998 179.559 177.584 -0.037 0.000 1.176 119 A CA 1.507 53.521 52.037 -0.038 0.000 0.631 119 A CB -0.514 18.466 19.000 -0.033 0.000 0.814 119 A HN 0.450 nan 8.150 nan 0.000 0.446 120 Q N -1.567 118.205 119.800 -0.047 0.000 2.365 120 Q HA 0.481 4.820 4.340 -0.002 0.000 0.203 120 Q C 0.552 176.537 176.000 -0.024 0.000 0.929 120 Q CA 0.675 56.454 55.803 -0.040 0.000 0.948 120 Q CB -0.129 28.576 28.738 -0.055 0.000 1.043 120 Q HN 0.879 nan 8.270 nan 0.000 0.505 121 A N 1.435 124.241 122.820 -0.024 0.000 2.519 121 A HA -0.202 4.117 4.320 -0.002 0.000 0.297 121 A C -0.256 177.334 177.584 0.010 0.000 1.472 121 A CA 0.934 52.967 52.037 -0.007 0.000 0.739 121 A CB -1.542 17.458 19.000 0.000 0.000 1.096 121 A HN 0.321 nan 8.150 nan 0.000 0.414 122 D N 0.325 120.732 120.400 0.011 0.000 2.460 122 D HA 0.384 5.023 4.640 -0.002 0.000 0.268 122 D C -0.817 175.526 176.300 0.072 0.000 1.153 122 D CA -1.502 52.532 54.000 0.056 0.000 0.929 122 D CB 0.789 41.628 40.800 0.064 0.000 1.015 122 D HN 0.280 nan 8.370 nan 0.000 0.502 123 P HA -0.140 nan 4.420 nan 0.000 0.221 123 P C 1.280 178.652 177.300 0.121 0.000 1.150 123 P CA 0.861 64.011 63.100 0.084 0.000 0.800 123 P CB 0.397 32.142 31.700 0.075 0.000 0.787 124 H N 0.101 119.215 119.070 0.074 0.000 2.353 124 H HA -0.103 4.452 4.556 -0.002 0.000 0.300 124 H C 1.984 177.398 175.328 0.143 0.000 1.090 124 H CA 1.370 57.472 56.048 0.091 0.000 1.327 124 H CB -0.683 29.106 29.762 0.045 0.000 1.383 124 H HN -0.089 nan 8.280 nan 0.000 0.508 125 L N -0.049 121.303 121.223 0.215 0.000 2.017 125 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 125 L C 2.774 179.764 176.870 0.201 0.000 1.073 125 L CA 1.897 56.862 54.840 0.208 0.000 0.745 125 L CB -1.260 40.907 42.059 0.181 0.000 0.894 125 L HN 0.598 nan 8.230 nan 0.000 0.432 126 C N -0.054 119.325 119.300 0.132 0.000 2.393 126 C HA -0.242 4.217 4.460 -0.002 0.000 0.276 126 C C 2.658 177.764 174.990 0.193 0.000 1.215 126 C CA 1.629 60.752 59.018 0.176 0.000 1.743 126 C CB -1.139 26.671 27.740 0.116 0.000 2.044 126 C HN 0.807 nan 8.230 nan 0.000 0.464 127 D N -1.206 119.260 120.400 0.111 0.000 2.117 127 D HA -0.197 4.442 4.640 -0.002 0.000 0.197 127 D C 1.979 178.344 176.300 0.107 0.000 0.987 127 D CA 1.667 55.708 54.000 0.068 0.000 0.829 127 D CB -0.515 40.286 40.800 0.002 0.000 0.961 127 D HN 0.594 nan 8.370 nan 0.000 0.460 128 F N 0.743 120.673 119.950 -0.034 0.000 2.095 128 F HA -0.142 4.384 4.527 -0.002 0.000 0.298 128 F C 1.879 177.854 175.800 0.291 0.000 1.104 128 F CA 1.482 59.547 58.000 0.108 0.000 1.232 128 F CB -0.320 38.678 39.000 -0.003 0.000 0.987 128 F HN 0.017 nan 8.300 nan 0.000 0.475 129 L N -0.032 121.320 121.223 0.215 0.000 2.056 129 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 129 L C 2.421 179.368 176.870 0.127 0.000 1.078 129 L CA 1.606 56.544 54.840 0.163 0.000 0.749 129 L CB -0.852 41.332 42.059 0.209 0.000 0.901 129 L HN 0.170 nan 8.230 nan 0.000 0.433 130 E N -0.235 120.023 120.200 0.097 0.000 2.110 130 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 130 E C 2.322 178.896 176.600 -0.043 0.000 0.988 130 E CA 1.434 57.849 56.400 0.025 0.000 0.804 130 E CB -0.016 29.700 29.700 0.026 0.000 0.745 130 E HN 0.379 nan 8.360 nan 0.000 0.458 131 S N -0.017 115.630 115.700 -0.087 0.000 2.377 131 S HA -0.082 4.387 4.470 -0.002 0.000 0.223 131 S C 1.441 175.763 174.600 -0.463 0.000 1.030 131 S CA 1.010 59.044 58.200 -0.276 0.000 0.970 131 S CB -0.072 62.920 63.200 -0.345 0.000 0.830 131 S HN 0.350 nan 8.310 nan 0.000 0.473 132 H N -1.697 117.210 119.070 -0.272 0.000 2.705 132 H HA 0.399 4.954 4.556 -0.002 0.000 0.269 132 H C 0.603 175.514 175.328 -0.696 0.000 0.998 132 H CA 0.270 56.015 56.048 -0.505 0.000 1.193 132 H CB 0.378 29.684 29.762 -0.761 0.000 1.485 132 H HN 0.309 nan 8.280 nan 0.000 0.521 133 F N -1.573 118.312 119.950 -0.109 0.000 2.455 133 F HA 0.163 4.689 4.527 -0.001 0.000 0.278 133 F C 1.597 177.394 175.800 -0.006 0.000 0.887 133 F CA -0.051 57.925 58.000 -0.040 0.000 1.104 133 F CB 0.086 39.060 39.000 -0.044 0.000 0.949 133 F HN -0.100 nan 8.300 nan 0.000 0.750 134 L N 0.329 121.649 121.223 0.163 0.000 2.017 134 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 134 L C 1.909 178.802 176.870 0.038 0.000 1.073 134 L CA 2.064 56.957 54.840 0.088 0.000 0.745 134 L CB -0.480 41.597 42.059 0.030 0.000 0.894 134 L HN 0.167 nan 8.230 nan 0.000 0.432 135 D N -0.242 120.157 120.400 -0.002 0.000 2.183 135 D HA -0.211 4.428 4.640 -0.002 0.000 0.203 135 D C 2.090 178.379 176.300 -0.018 0.000 0.969 135 D CA 0.877 54.865 54.000 -0.021 0.000 0.842 135 D CB 0.177 40.949 40.800 -0.046 0.000 0.957 135 D HN 0.301 nan 8.370 nan 0.000 0.484 136 E N 0.109 120.293 120.200 -0.028 0.000 2.058 136 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 136 E C 1.682 178.292 176.600 0.018 0.000 0.997 136 E CA 1.066 57.449 56.400 -0.027 0.000 0.801 136 E CB 0.022 29.680 29.700 -0.069 0.000 0.746 136 E HN 0.138 nan 8.360 nan 0.000 0.450 137 E N 0.403 120.642 120.200 0.065 0.000 2.051 137 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 137 E C 2.295 178.924 176.600 0.049 0.000 0.991 137 E CA 0.988 57.438 56.400 0.084 0.000 0.799 137 E CB -0.438 29.338 29.700 0.127 0.000 0.748 137 E HN 0.201 nan 8.360 nan 0.000 0.449 138 V N 1.703 121.637 119.914 0.033 0.000 2.287 138 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 138 V C 2.323 178.420 176.094 0.006 0.000 1.053 138 V CA 1.920 64.229 62.300 0.016 0.000 1.027 138 V CB -0.347 31.479 31.823 0.005 0.000 0.646 138 V HN 0.257 nan 8.190 nan 0.000 0.447 139 K N -0.656 119.743 120.400 -0.003 0.000 2.057 139 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 139 K C 2.095 178.689 176.600 -0.011 0.000 1.049 139 K CA 1.471 57.750 56.287 -0.014 0.000 0.931 139 K CB -0.397 32.089 32.500 -0.024 0.000 0.714 139 K HN 0.285 nan 8.250 nan 0.000 0.440 140 L N 1.654 122.877 121.223 0.001 0.000 2.027 140 L HA -0.118 4.221 4.340 -0.002 0.000 0.206 140 L C 1.968 178.855 176.870 0.029 0.000 1.074 140 L CA 1.481 56.328 54.840 0.011 0.000 0.745 140 L CB -0.278 41.789 42.059 0.014 0.000 0.898 140 L HN 0.113 nan 8.230 nan 0.000 0.433 141 I N -0.459 120.132 120.570 0.035 0.000 2.226 141 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 141 I C 2.479 178.605 176.117 0.014 0.000 1.100 141 I CA 1.385 62.709 61.300 0.040 0.000 1.374 141 I CB -0.404 37.621 38.000 0.042 0.000 1.057 141 I HN 0.260 nan 8.210 nan 0.000 0.413 142 K N 1.762 122.159 120.400 -0.004 0.000 2.032 142 K HA -0.235 4.084 4.320 -0.002 0.000 0.209 142 K C 2.073 178.635 176.600 -0.063 0.000 1.048 142 K CA 1.736 58.008 56.287 -0.025 0.000 0.927 142 K CB -0.294 32.191 32.500 -0.025 0.000 0.712 142 K HN 0.109 nan 8.250 nan 0.000 0.441 143 K N -0.151 120.197 120.400 -0.087 0.000 2.057 143 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 143 K C 2.123 178.532 176.600 -0.319 0.000 1.049 143 K CA 1.814 57.973 56.287 -0.213 0.000 0.931 143 K CB -0.128 32.281 32.500 -0.152 0.000 0.714 143 K HN 0.204 nan 8.250 nan 0.000 0.440 144 M N -0.158 119.389 119.600 -0.090 0.000 2.117 144 M HA -0.104 4.375 4.480 -0.002 0.000 0.262 144 M C 2.288 178.594 176.300 0.009 0.000 1.065 144 M CA 1.740 57.053 55.300 0.021 0.000 1.114 144 M CB -0.547 32.139 32.600 0.144 0.000 1.361 144 M HN 0.360 nan 8.290 nan 0.000 0.408 145 G N 0.526 109.322 108.800 -0.006 0.000 2.446 145 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 145 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 145 G C 0.999 175.890 174.900 -0.014 0.000 1.168 145 G CA 1.351 46.450 45.100 -0.002 0.000 0.771 145 G HN 0.353 nan 8.290 nan 0.000 0.551 146 D N 0.099 120.469 120.400 -0.051 0.000 2.104 146 D HA -0.092 4.547 4.640 -0.002 0.000 0.194 146 D C 2.253 178.591 176.300 0.064 0.000 0.994 146 D CA 1.008 54.992 54.000 -0.026 0.000 0.830 146 D CB -0.437 40.318 40.800 -0.075 0.000 0.959 146 D HN 0.287 nan 8.370 nan 0.000 0.452 147 H N 0.340 119.416 119.070 0.010 0.000 2.321 147 H HA -0.003 4.552 4.556 -0.002 0.000 0.300 147 H C 2.464 177.673 175.328 -0.199 0.000 1.087 147 H CA 0.521 56.562 56.048 -0.012 0.000 1.319 147 H CB -0.746 29.005 29.762 -0.019 0.000 1.379 147 H HN 0.144 nan 8.280 nan 0.000 0.501 148 L N -0.088 121.138 121.223 0.006 0.000 2.042 148 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 148 L C 2.480 179.301 176.870 -0.081 0.000 1.076 148 L CA 1.744 56.547 54.840 -0.062 0.000 0.749 148 L CB -0.596 41.459 42.059 -0.006 0.000 0.893 148 L HN 0.277 nan 8.230 nan 0.000 0.432 149 T N -0.736 113.796 114.554 -0.037 0.000 2.746 149 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 149 T C 1.733 176.404 174.700 -0.047 0.000 1.039 149 T CA 1.361 63.444 62.100 -0.029 0.000 1.142 149 T CB -0.217 68.649 68.868 -0.004 0.000 0.866 149 T HN 0.332 nan 8.240 nan 0.000 0.444 150 N N 0.833 119.505 118.700 -0.046 0.000 2.171 150 N HA 0.052 4.791 4.740 -0.002 0.000 0.184 150 N C 1.985 177.375 175.510 -0.200 0.000 1.021 150 N CA 0.873 53.900 53.050 -0.038 0.000 0.854 150 N CB -0.227 38.347 38.487 0.145 0.000 0.994 150 N HN 0.372 nan 8.380 nan 0.000 0.426 151 I N 1.831 122.112 120.570 -0.482 0.000 2.118 151 I HA -0.317 3.852 4.170 -0.002 0.000 0.241 151 I C 2.383 178.370 176.117 -0.217 0.000 1.070 151 I CA 1.372 62.358 61.300 -0.523 0.000 1.327 151 I CB -0.311 37.318 38.000 -0.619 0.000 1.034 151 I HN 0.149 nan 8.210 nan 0.000 0.405 152 Q N 0.063 119.775 119.800 -0.147 0.000 2.124 152 Q HA -0.234 4.105 4.340 -0.002 0.000 0.202 152 Q C 2.350 178.321 176.000 -0.047 0.000 0.977 152 Q CA 1.355 57.114 55.803 -0.073 0.000 0.850 152 Q CB -0.213 28.495 28.738 -0.049 0.000 0.901 152 Q HN 0.368 nan 8.270 nan 0.000 0.429 153 R N 0.543 121.016 120.500 -0.044 0.000 2.120 153 R HA -0.103 4.236 4.340 -0.002 0.000 0.234 153 R C 1.789 178.083 176.300 -0.010 0.000 1.123 153 R CA 0.944 57.033 56.100 -0.018 0.000 0.975 153 R CB -0.016 30.280 30.300 -0.006 0.000 0.866 153 R HN 0.222 nan 8.270 nan 0.000 0.446 154 L N 0.854 122.064 121.223 -0.022 0.000 2.492 154 L HA 0.061 4.400 4.340 -0.002 0.000 0.223 154 L C 0.873 177.746 176.870 0.005 0.000 1.132 154 L CA -0.287 54.554 54.840 0.001 0.000 0.850 154 L CB 0.141 42.208 42.059 0.013 0.000 0.966 154 L HN 0.075 nan 8.230 nan 0.000 0.454 159 A N 1.189 124.031 122.820 0.037 0.000 1.865 159 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 159 A C 1.984 179.607 177.584 0.065 0.000 1.191 159 A CA 2.528 54.592 52.037 0.046 0.000 0.623 159 A CB -1.527 17.499 19.000 0.043 0.000 0.826 159 A HN 0.529 nan 8.150 nan 0.000 0.444 160 G N -0.333 108.504 108.800 0.062 0.000 2.446 160 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.217 160 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.217 160 G C 1.512 176.474 174.900 0.103 0.000 1.168 160 G CA 1.267 46.413 45.100 0.076 0.000 0.771 160 G HN 0.534 nan 8.290 nan 0.000 0.551 161 L N 1.639 122.911 121.223 0.082 0.000 2.012 161 L HA 0.083 4.422 4.340 -0.002 0.000 0.210 161 L C 2.800 179.761 176.870 0.151 0.000 1.073 161 L CA 2.576 57.482 54.840 0.110 0.000 0.748 161 L CB -1.058 41.042 42.059 0.070 0.000 0.891 161 L HN 0.170 nan 8.230 nan 0.000 0.431 162 G N -1.325 107.540 108.800 0.107 0.000 2.440 162 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.218 162 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.218 162 G C 1.514 176.490 174.900 0.128 0.000 1.154 162 G CA 0.825 45.984 45.100 0.098 0.000 0.767 162 G HN 0.551 nan 8.290 nan 0.000 0.552 163 E N -0.831 119.450 120.200 0.134 0.000 2.077 163 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 163 E C 2.064 178.782 176.600 0.196 0.000 0.989 163 E CA 0.896 57.392 56.400 0.160 0.000 0.800 163 E CB -0.314 29.483 29.700 0.162 0.000 0.746 163 E HN 0.509 nan 8.360 nan 0.000 0.452 164 Y N 1.008 121.353 120.300 0.076 0.000 2.097 164 Y HA -0.228 4.321 4.550 -0.002 0.000 0.282 164 Y C 1.905 177.828 175.900 0.038 0.000 1.152 164 Y CA 1.818 59.949 58.100 0.052 0.000 1.136 164 Y CB -0.318 38.164 38.460 0.037 0.000 0.975 164 Y HN 0.037 nan 8.280 nan 0.000 0.498 165 L N -1.309 119.948 121.223 0.057 0.000 2.046 165 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 165 L C 2.354 179.177 176.870 -0.077 0.000 1.077 165 L CA 1.550 56.358 54.840 -0.053 0.000 0.747 165 L CB -0.731 41.369 42.059 0.068 0.000 0.896 165 L HN 0.291 nan 8.230 nan 0.000 0.432 166 F N 0.849 120.721 119.950 -0.130 0.000 2.134 166 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 166 F C 2.667 178.326 175.800 -0.235 0.000 1.097 166 F CA 1.755 59.653 58.000 -0.169 0.000 1.264 166 F CB -0.183 38.726 39.000 -0.152 0.000 1.001 166 F HN 0.071 nan 8.300 nan 0.000 0.479 167 E N 0.416 120.493 120.200 -0.205 0.000 2.110 167 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 167 E C 2.256 178.623 176.600 -0.388 0.000 0.988 167 E CA 1.000 57.211 56.400 -0.315 0.000 0.804 167 E CB -0.087 29.522 29.700 -0.152 0.000 0.745 167 E HN 0.320 nan 8.360 nan 0.000 0.458 168 R N -0.164 120.081 120.500 -0.425 0.000 2.093 168 R HA 0.050 4.389 4.340 -0.002 0.000 0.224 168 R C 2.427 178.534 176.300 -0.322 0.000 1.101 168 R CA 0.664 56.518 56.100 -0.409 0.000 0.979 168 R CB -0.238 29.731 30.300 -0.552 0.000 0.877 168 R HN 0.291 nan 8.270 nan 0.000 0.441 169 L N -0.928 120.099 121.223 -0.326 0.000 2.609 169 L HA 0.127 4.466 4.340 -0.002 0.000 0.230 169 L C 1.500 178.185 176.870 -0.309 0.000 1.087 169 L CA 0.459 55.147 54.840 -0.254 0.000 0.874 169 L CB 0.286 42.244 42.059 -0.169 0.000 1.114 169 L HN 0.057 nan 8.230 nan 0.000 0.488 170 T N -0.365 113.875 114.554 -0.522 0.000 3.071 170 T HA 0.275 4.624 4.350 -0.002 0.000 0.239 170 T C 0.888 175.225 174.700 -0.606 0.000 0.997 170 T CA 0.194 61.919 62.100 -0.625 0.000 1.134 170 T CB 0.364 68.597 68.868 -1.057 0.000 0.928 170 T HN -0.090 nan 8.240 nan 0.000 0.453 171 L N 0.000 120.784 121.223 -0.732 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 171 L CA 0.000 54.529 54.840 -0.518 0.000 0.813 171 L CB 0.000 41.709 42.059 -0.583 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502