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 3f33_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 0.000 174.588 174.600 -0.020 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 3 Q N 3.558 123.345 119.800 -0.023 0.000 2.234 3 Q HA -0.079 4.260 4.340 -0.002 0.000 0.206 3 Q C 1.598 177.579 176.000 -0.032 0.000 0.980 3 Q CA 2.106 57.895 55.803 -0.024 0.000 0.869 3 Q CB -0.718 28.007 28.738 -0.022 0.000 0.912 3 Q HN 0.905 nan 8.270 nan 0.000 0.436 4 I N -2.582 117.962 120.570 -0.044 0.000 3.941 4 I HA 0.227 4.396 4.170 -0.002 0.000 0.321 4 I C 0.953 177.028 176.117 -0.070 0.000 1.284 4 I CA -0.674 60.589 61.300 -0.061 0.000 1.226 4 I CB 0.153 38.105 38.000 -0.079 0.000 1.045 4 I HN -0.075 nan 8.210 nan 0.000 0.420 5 R N 2.938 123.406 120.500 -0.053 0.000 2.449 5 R HA 0.181 4.520 4.340 -0.002 0.000 0.296 5 R C -0.519 175.770 176.300 -0.019 0.000 1.047 5 R CA 0.322 56.398 56.100 -0.040 0.000 1.018 5 R CB 0.402 30.705 30.300 0.004 0.000 0.962 5 R HN 0.487 nan 8.270 nan 0.000 0.428 6 Q N 3.729 123.520 119.800 -0.017 0.000 2.280 6 Q HA 0.059 4.397 4.340 -0.002 0.000 0.259 6 Q C -0.970 175.046 176.000 0.027 0.000 0.964 6 Q CA -0.369 55.432 55.803 -0.004 0.000 0.844 6 Q CB 1.122 29.843 28.738 -0.028 0.000 1.334 6 Q HN 0.941 nan 8.270 nan 0.000 0.423 7 N N 2.972 121.697 118.700 0.041 0.000 2.747 7 N HA -0.263 4.476 4.740 -0.002 0.000 0.249 7 N C -1.755 173.825 175.510 0.117 0.000 1.107 7 N CA 0.485 53.567 53.050 0.054 0.000 0.707 7 N CB -0.340 38.171 38.487 0.041 0.000 1.054 7 N HN 0.560 nan 8.380 nan 0.000 0.555 8 Y N 1.607 121.879 120.300 -0.047 0.000 2.464 8 Y HA 0.360 4.909 4.550 -0.002 0.000 0.326 8 Y C 0.188 176.059 175.900 -0.047 0.000 0.969 8 Y CA -0.490 57.579 58.100 -0.053 0.000 1.270 8 Y CB 0.582 38.999 38.460 -0.072 0.000 1.103 8 Y HN 0.185 nan 8.280 nan 0.000 0.491 9 S N 1.386 116.915 115.700 -0.284 0.000 2.603 9 S HA 0.088 4.556 4.470 -0.002 0.000 0.268 9 S C 1.328 175.742 174.600 -0.309 0.000 1.317 9 S CA 0.031 58.096 58.200 -0.225 0.000 1.012 9 S CB 1.185 64.284 63.200 -0.169 0.000 0.926 9 S HN 0.781 nan 8.310 nan 0.000 0.539 10 T N -0.858 113.590 114.554 -0.177 0.000 2.881 10 T HA -0.115 4.234 4.350 -0.002 0.000 0.270 10 T C 1.187 175.784 174.700 -0.171 0.000 1.068 10 T CA 1.427 63.433 62.100 -0.155 0.000 1.131 10 T CB -0.634 68.181 68.868 -0.088 0.000 0.871 10 T HN 0.687 nan 8.240 nan 0.000 0.479 11 E N 0.893 120.996 120.200 -0.162 0.000 2.072 11 E HA 0.020 4.368 4.350 -0.002 0.000 0.191 11 E C 2.388 178.884 176.600 -0.174 0.000 0.985 11 E CA 0.794 57.113 56.400 -0.135 0.000 0.801 11 E CB -0.543 29.096 29.700 -0.102 0.000 0.750 11 E HN 0.340 nan 8.360 nan 0.000 0.452 12 V N 1.135 120.889 119.914 -0.265 0.000 2.307 12 V HA -0.269 3.850 4.120 -0.002 0.000 0.245 12 V C 2.373 178.257 176.094 -0.350 0.000 1.045 12 V CA 2.056 64.167 62.300 -0.315 0.000 1.024 12 V CB -0.437 31.130 31.823 -0.426 0.000 0.651 12 V HN 0.330 nan 8.190 nan 0.000 0.449 13 E N 0.407 120.306 120.200 -0.502 0.000 2.070 13 E HA -0.286 4.063 4.350 -0.002 0.000 0.197 13 E C 2.182 178.706 176.600 -0.128 0.000 1.004 13 E CA 1.746 57.985 56.400 -0.268 0.000 0.805 13 E CB -0.242 29.348 29.700 -0.183 0.000 0.744 13 E HN 0.564 nan 8.360 nan 0.000 0.451 14 A N 0.993 123.736 122.820 -0.128 0.000 1.898 14 A HA -0.025 4.294 4.320 -0.002 0.000 0.216 14 A C 2.382 179.924 177.584 -0.069 0.000 1.181 14 A CA 1.693 53.680 52.037 -0.085 0.000 0.620 14 A CB -0.682 18.275 19.000 -0.073 0.000 0.819 14 A HN 0.431 nan 8.150 nan 0.000 0.442 15 A N -0.591 122.183 122.820 -0.077 0.000 1.930 15 A HA 0.040 4.359 4.320 -0.002 0.000 0.217 15 A C 2.191 179.750 177.584 -0.041 0.000 1.175 15 A CA 1.652 53.659 52.037 -0.050 0.000 0.627 15 A CB -0.788 18.180 19.000 -0.052 0.000 0.815 15 A HN 0.352 nan 8.150 nan 0.000 0.443 16 V N 0.966 120.846 119.914 -0.055 0.000 2.358 16 V HA -0.241 3.877 4.120 -0.002 0.000 0.246 16 V C 2.282 178.347 176.094 -0.049 0.000 1.047 16 V CA 2.059 64.332 62.300 -0.045 0.000 1.035 16 V CB -0.895 30.917 31.823 -0.019 0.000 0.658 16 V HN 0.549 nan 8.190 nan 0.000 0.452 17 N N 0.256 118.917 118.700 -0.066 0.000 2.120 17 N HA -0.131 4.608 4.740 -0.002 0.000 0.188 17 N C 1.984 177.470 175.510 -0.040 0.000 1.024 17 N CA 1.288 54.282 53.050 -0.093 0.000 0.852 17 N CB -0.326 38.088 38.487 -0.122 0.000 1.003 17 N HN 0.468 nan 8.380 nan 0.000 0.424 18 R N 0.227 120.716 120.500 -0.018 0.000 2.096 18 R HA -0.065 4.274 4.340 -0.002 0.000 0.235 18 R C 2.010 178.344 176.300 0.056 0.000 1.127 18 R CA 0.684 56.794 56.100 0.017 0.000 0.968 18 R CB -0.408 29.899 30.300 0.012 0.000 0.861 18 R HN 0.122 nan 8.270 nan 0.000 0.440 19 L N 0.668 121.923 121.223 0.053 0.000 2.093 19 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 19 L C 2.070 179.050 176.870 0.183 0.000 1.085 19 L CA 1.384 56.294 54.840 0.116 0.000 0.755 19 L CB -0.234 41.855 42.059 0.050 0.000 0.904 19 L HN -0.098 nan 8.230 nan 0.000 0.435 20 V N 0.245 120.216 119.914 0.095 0.000 2.332 20 V HA -0.340 3.778 4.120 -0.002 0.000 0.248 20 V C 2.519 178.739 176.094 0.209 0.000 1.055 20 V CA 2.120 64.502 62.300 0.136 0.000 1.038 20 V CB -0.908 30.953 31.823 0.064 0.000 0.651 20 V HN 0.647 nan 8.190 nan 0.000 0.450 21 N N 0.129 118.924 118.700 0.158 0.000 2.142 21 N HA -0.128 4.610 4.740 -0.002 0.000 0.186 21 N C 1.881 177.489 175.510 0.163 0.000 1.023 21 N CA 1.466 54.611 53.050 0.159 0.000 0.852 21 N CB -0.052 38.503 38.487 0.114 0.000 0.998 21 N HN 0.445 nan 8.380 nan 0.000 0.424 22 L N -0.312 121.010 121.223 0.164 0.000 2.046 22 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 22 L C 2.192 179.138 176.870 0.128 0.000 1.077 22 L CA 1.133 56.049 54.840 0.127 0.000 0.747 22 L CB -0.689 41.438 42.059 0.112 0.000 0.896 22 L HN 0.191 nan 8.230 nan 0.000 0.432 23 Y N -0.000 120.365 120.300 0.110 0.000 2.200 23 Y HA -0.218 4.331 4.550 -0.002 0.000 0.290 23 Y C 2.476 178.461 175.900 0.143 0.000 1.137 23 Y CA 1.140 59.326 58.100 0.142 0.000 1.163 23 Y CB -0.107 38.458 38.460 0.174 0.000 0.988 23 Y HN 0.057 nan 8.280 nan 0.000 0.518 24 L N -0.723 120.668 121.223 0.280 0.000 2.093 24 L HA -0.215 4.123 4.340 -0.002 0.000 0.208 24 L C 2.425 179.398 176.870 0.171 0.000 1.085 24 L CA 1.222 56.182 54.840 0.200 0.000 0.755 24 L CB -0.458 41.701 42.059 0.166 0.000 0.904 24 L HN 0.138 nan 8.230 nan 0.000 0.435 25 R N -0.049 120.544 120.500 0.156 0.000 2.081 25 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 25 R C 2.458 178.817 176.300 0.097 0.000 1.131 25 R CA 1.405 57.598 56.100 0.156 0.000 0.960 25 R CB -0.461 29.903 30.300 0.106 0.000 0.856 25 R HN 0.355 nan 8.270 nan 0.000 0.436 26 A N 0.848 123.682 122.820 0.024 0.000 1.902 26 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 26 A C 2.203 179.787 177.584 -0.001 0.000 1.181 26 A CA 1.951 53.929 52.037 -0.098 0.000 0.623 26 A CB -0.669 18.258 19.000 -0.122 0.000 0.818 26 A HN 0.467 nan 8.150 nan 0.000 0.443 27 S N -1.621 114.181 115.700 0.169 0.000 2.368 27 S HA -0.238 4.231 4.470 -0.002 0.000 0.225 27 S C 2.010 176.772 174.600 0.271 0.000 1.030 27 S CA 1.597 59.950 58.200 0.256 0.000 0.999 27 S CB -0.756 62.580 63.200 0.227 0.000 0.844 27 S HN 0.539 nan 8.310 nan 0.000 0.459 28 Y N 3.024 123.369 120.300 0.074 0.000 2.200 28 Y HA -0.018 4.530 4.550 -0.002 0.000 0.290 28 Y C 2.715 178.639 175.900 0.040 0.000 1.137 28 Y CA 1.277 59.419 58.100 0.071 0.000 1.163 28 Y CB -1.259 37.237 38.460 0.060 0.000 0.988 28 Y HN 0.337 nan 8.280 nan 0.000 0.518 29 T N -0.149 114.407 114.554 0.003 0.000 2.720 29 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 29 T C 1.607 176.119 174.700 -0.314 0.000 1.037 29 T CA 1.931 63.901 62.100 -0.217 0.000 1.144 29 T CB -0.577 68.078 68.868 -0.354 0.000 0.864 29 T HN 0.307 nan 8.240 nan 0.000 0.444 30 Y N 0.726 120.967 120.300 -0.097 0.000 2.293 30 Y HA 0.098 4.647 4.550 -0.002 0.000 0.291 30 Y C 2.082 177.987 175.900 0.008 0.000 1.137 30 Y CA -0.212 57.823 58.100 -0.108 0.000 1.202 30 Y CB -0.774 37.690 38.460 0.006 0.000 0.990 30 Y HN 0.121 nan 8.280 nan 0.000 0.537 31 L N -0.920 120.460 121.223 0.263 0.000 2.046 31 L HA -0.185 4.153 4.340 -0.002 0.000 0.208 31 L C 2.587 179.663 176.870 0.343 0.000 1.077 31 L CA 2.088 57.132 54.840 0.340 0.000 0.747 31 L CB -0.993 41.301 42.059 0.393 0.000 0.896 31 L HN 0.158 nan 8.230 nan 0.000 0.432 32 S N -0.935 114.880 115.700 0.192 0.000 2.368 32 S HA -0.162 4.307 4.470 -0.002 0.000 0.225 32 S C 2.057 176.767 174.600 0.184 0.000 1.030 32 S CA 1.573 59.913 58.200 0.233 0.000 0.999 32 S CB -0.438 62.906 63.200 0.240 0.000 0.844 32 S HN 0.479 nan 8.310 nan 0.000 0.459 33 L N 0.868 121.933 121.223 -0.262 0.000 2.012 33 L HA -0.033 4.305 4.340 -0.002 0.000 0.210 33 L C 2.818 179.795 176.870 0.178 0.000 1.073 33 L CA 1.369 55.901 54.840 -0.514 0.000 0.748 33 L CB -1.034 40.350 42.059 -1.125 0.000 0.891 33 L HN 0.499 nan 8.230 nan 0.000 0.431 34 G N -0.582 108.349 108.800 0.218 0.000 2.459 34 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 34 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 34 G C 1.349 176.300 174.900 0.086 0.000 1.183 34 G CA 0.661 45.887 45.100 0.210 0.000 0.776 34 G HN 0.233 nan 8.290 nan 0.000 0.552 35 F N -0.634 119.445 119.950 0.215 0.000 2.325 35 F HA 0.078 4.604 4.527 -0.002 0.000 0.299 35 F C 2.249 178.154 175.800 0.175 0.000 1.090 35 F CA 0.659 58.760 58.000 0.170 0.000 1.392 35 F CB -0.370 38.713 39.000 0.139 0.000 1.053 35 F HN 0.237 nan 8.300 nan 0.000 0.521 36 Y N -0.333 120.106 120.300 0.233 0.000 2.181 36 Y HA -0.261 4.288 4.550 -0.002 0.000 0.288 36 Y C 1.796 177.660 175.900 -0.060 0.000 1.146 36 Y CA 1.520 59.668 58.100 0.079 0.000 1.164 36 Y CB -0.838 37.684 38.460 0.105 0.000 0.982 36 Y HN 0.002 nan 8.280 nan 0.000 0.515 37 F N 0.134 120.139 119.950 0.092 0.000 2.604 37 F HA -0.019 4.507 4.527 -0.002 0.000 0.298 37 F C 1.834 177.588 175.800 -0.078 0.000 1.131 37 F CA 1.398 59.383 58.000 -0.026 0.000 1.457 37 F CB -0.326 38.767 39.000 0.155 0.000 1.095 37 F HN 0.152 nan 8.300 nan 0.000 0.574 38 D N -0.207 120.224 120.400 0.050 0.000 2.349 38 D HA -0.003 4.635 4.640 -0.002 0.000 0.215 38 D C 0.719 177.028 176.300 0.013 0.000 1.016 38 D CA 0.084 54.092 54.000 0.012 0.000 0.870 38 D CB 0.156 40.949 40.800 -0.012 0.000 0.917 38 D HN 0.013 nan 8.370 nan 0.000 0.524 39 R N 1.027 121.496 120.500 -0.052 0.000 2.640 39 R HA 0.003 4.341 4.340 -0.002 0.000 0.270 39 R C 1.391 177.657 176.300 -0.056 0.000 1.024 39 R CA 0.644 56.703 56.100 -0.067 0.000 1.085 39 R CB 0.463 30.658 30.300 -0.175 0.000 0.963 39 R HN 0.338 nan 8.270 nan 0.000 0.426 40 D N 2.162 122.550 120.400 -0.021 0.000 2.263 40 D HA -0.181 4.458 4.640 -0.002 0.000 0.208 40 D C 0.343 176.630 176.300 -0.022 0.000 0.971 40 D CA 1.091 55.085 54.000 -0.010 0.000 0.867 40 D CB 0.036 40.838 40.800 0.003 0.000 0.929 40 D HN 0.608 nan 8.370 nan 0.000 0.492 41 D N 0.333 120.705 120.400 -0.047 0.000 2.325 41 D HA 0.014 4.653 4.640 -0.002 0.000 0.225 41 D C 1.496 177.750 176.300 -0.077 0.000 1.096 41 D CA -0.202 53.771 54.000 -0.046 0.000 0.844 41 D CB 0.655 41.434 40.800 -0.035 0.000 0.925 41 D HN 0.257 nan 8.370 nan 0.000 0.513 42 V N 0.022 119.866 119.914 -0.116 0.000 3.278 42 V HA 0.410 4.529 4.120 -0.002 0.000 0.215 42 V C 0.919 177.011 176.094 -0.004 0.000 1.287 42 V CA 0.316 62.530 62.300 -0.145 0.000 1.302 42 V CB -0.513 31.019 31.823 -0.486 0.000 1.228 42 V HN 0.309 nan 8.190 nan 0.000 0.523 43 A N 0.953 123.772 122.820 -0.001 0.000 2.578 43 A HA -0.190 4.128 4.320 -0.002 0.000 0.298 43 A C -0.175 177.474 177.584 0.108 0.000 1.472 43 A CA 0.805 52.873 52.037 0.051 0.000 0.734 43 A CB -2.063 16.963 19.000 0.043 0.000 1.091 43 A HN 0.483 nan 8.150 nan 0.000 0.426 44 L N 0.145 121.464 121.223 0.159 0.000 2.408 44 L HA 0.306 4.644 4.340 -0.002 0.000 0.257 44 L C 1.378 178.287 176.870 0.065 0.000 1.053 44 L CA -0.050 54.876 54.840 0.142 0.000 0.922 44 L CB 1.111 43.301 42.059 0.218 0.000 1.261 44 L HN 0.675 nan 8.230 nan 0.000 0.458 45 E N 2.216 122.429 120.200 0.021 0.000 2.085 45 E HA -0.185 4.163 4.350 -0.002 0.000 0.194 45 E C 1.899 178.488 176.600 -0.018 0.000 0.994 45 E CA 1.563 57.942 56.400 -0.036 0.000 0.801 45 E CB 0.248 29.966 29.700 0.030 0.000 0.743 45 E HN 0.847 nan 8.360 nan 0.000 0.453 46 G N 0.248 109.050 108.800 0.003 0.000 2.432 46 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.219 46 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.219 46 G C 1.601 176.441 174.900 -0.099 0.000 1.135 46 G CA 0.921 46.007 45.100 -0.023 0.000 0.767 46 G HN 0.224 nan 8.290 nan 0.000 0.550 47 V N 0.260 120.071 119.914 -0.172 0.000 2.379 47 V HA -0.168 3.951 4.120 -0.002 0.000 0.245 47 V C 2.933 178.947 176.094 -0.133 0.000 1.044 47 V CA 1.471 63.576 62.300 -0.325 0.000 1.036 47 V CB -0.670 30.768 31.823 -0.643 0.000 0.664 47 V HN 0.584 nan 8.190 nan 0.000 0.453 48 C N 0.153 119.440 119.300 -0.022 0.000 2.413 48 C HA -0.221 4.238 4.460 -0.002 0.000 0.276 48 C C 2.798 177.739 174.990 -0.083 0.000 1.248 48 C CA 1.333 60.356 59.018 0.008 0.000 1.742 48 C CB -1.309 26.351 27.740 -0.134 0.000 2.017 48 C HN 0.661 nan 8.230 nan 0.000 0.481 49 H N -1.126 117.927 119.070 -0.029 0.000 2.389 49 H HA -0.099 4.456 4.556 -0.002 0.000 0.299 49 H C 2.075 177.367 175.328 -0.061 0.000 1.081 49 H CA 2.021 58.038 56.048 -0.051 0.000 1.345 49 H CB -0.928 28.799 29.762 -0.059 0.000 1.393 49 H HN 0.668 nan 8.280 nan 0.000 0.520 50 F N 0.987 120.842 119.950 -0.157 0.000 2.095 50 F HA -0.234 4.291 4.527 -0.002 0.000 0.298 50 F C 1.969 177.566 175.800 -0.339 0.000 1.104 50 F CA 1.292 59.092 58.000 -0.333 0.000 1.232 50 F CB -0.530 38.116 39.000 -0.589 0.000 0.987 50 F HN -0.083 nan 8.300 nan 0.000 0.475 51 F N 0.466 120.378 119.950 -0.064 0.000 2.293 51 F HA 0.050 4.576 4.527 -0.002 0.000 0.297 51 F C 2.460 178.158 175.800 -0.169 0.000 1.089 51 F CA 0.970 58.855 58.000 -0.191 0.000 1.377 51 F CB -0.883 38.148 39.000 0.052 0.000 1.051 51 F HN -0.160 nan 8.300 nan 0.000 0.511 52 R N 0.202 120.740 120.500 0.064 0.000 2.092 52 R HA -0.120 4.219 4.340 -0.002 0.000 0.231 52 R C 1.997 178.288 176.300 -0.016 0.000 1.119 52 R CA 1.183 57.303 56.100 0.033 0.000 0.970 52 R CB -0.369 29.923 30.300 -0.012 0.000 0.864 52 R HN 0.217 nan 8.270 nan 0.000 0.440 53 E N 0.931 121.079 120.200 -0.088 0.000 2.110 53 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 53 E C 2.105 178.586 176.600 -0.200 0.000 0.988 53 E CA 0.943 57.267 56.400 -0.128 0.000 0.804 53 E CB -0.105 29.502 29.700 -0.156 0.000 0.745 53 E HN 0.363 nan 8.360 nan 0.000 0.458 54 L N 0.310 121.312 121.223 -0.368 0.000 2.156 54 L HA -0.092 4.246 4.340 -0.002 0.000 0.208 54 L C 2.500 179.253 176.870 -0.195 0.000 1.095 54 L CA 0.849 55.394 54.840 -0.491 0.000 0.770 54 L CB -0.457 40.921 42.059 -1.136 0.000 0.914 54 L HN 0.048 nan 8.230 nan 0.000 0.439 55 A N 0.113 122.924 122.820 -0.016 0.000 1.902 55 A HA -0.276 4.043 4.320 -0.002 0.000 0.217 55 A C 2.270 179.933 177.584 0.132 0.000 1.181 55 A CA 1.974 54.124 52.037 0.188 0.000 0.623 55 A CB -0.515 18.621 19.000 0.227 0.000 0.818 55 A HN 0.510 nan 8.150 nan 0.000 0.443 56 E N -0.416 119.824 120.200 0.068 0.000 2.051 56 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 56 E C 1.756 178.392 176.600 0.060 0.000 0.991 56 E CA 1.349 57.785 56.400 0.061 0.000 0.799 56 E CB -0.150 29.568 29.700 0.030 0.000 0.748 56 E HN 0.508 nan 8.360 nan 0.000 0.449 57 E N 0.719 120.933 120.200 0.023 0.000 2.085 57 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 57 E C 2.001 178.683 176.600 0.137 0.000 0.994 57 E CA 0.922 57.343 56.400 0.035 0.000 0.801 57 E CB -0.083 29.601 29.700 -0.028 0.000 0.743 57 E HN 0.198 nan 8.360 nan 0.000 0.453 58 K N 0.483 120.997 120.400 0.189 0.000 2.103 58 K HA -0.058 4.261 4.320 -0.002 0.000 0.204 58 K C 2.129 178.937 176.600 0.346 0.000 1.052 58 K CA 0.533 57.023 56.287 0.339 0.000 0.945 58 K CB -0.290 32.389 32.500 0.298 0.000 0.722 58 K HN 0.081 nan 8.250 nan 0.000 0.443 59 R N 1.664 122.300 120.500 0.227 0.000 2.081 59 R HA -0.125 4.214 4.340 -0.002 0.000 0.235 59 R C 1.805 178.201 176.300 0.161 0.000 1.131 59 R CA 1.533 57.744 56.100 0.186 0.000 0.960 59 R CB 0.021 30.401 30.300 0.133 0.000 0.856 59 R HN 0.238 nan 8.270 nan 0.000 0.436 60 E N -0.874 119.403 120.200 0.129 0.000 2.118 60 E HA -0.155 4.194 4.350 -0.002 0.000 0.195 60 E C 1.869 178.525 176.600 0.094 0.000 0.992 60 E CA 1.173 57.625 56.400 0.088 0.000 0.804 60 E CB -0.221 29.508 29.700 0.047 0.000 0.741 60 E HN 0.591 nan 8.360 nan 0.000 0.458 61 G N 1.137 110.024 108.800 0.144 0.000 2.421 61 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 61 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 61 G C 1.694 176.653 174.900 0.098 0.000 1.171 61 G CA 0.882 46.056 45.100 0.124 0.000 0.775 61 G HN 0.359 nan 8.290 nan 0.000 0.543 62 A N 0.917 123.826 122.820 0.147 0.000 1.908 62 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 62 A C 2.168 179.835 177.584 0.137 0.000 1.181 62 A CA 1.992 54.112 52.037 0.138 0.000 0.627 62 A CB -0.436 18.702 19.000 0.230 0.000 0.818 62 A HN 0.471 nan 8.150 nan 0.000 0.445 63 E N -0.619 119.663 120.200 0.136 0.000 2.110 63 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 63 E C 2.333 179.002 176.600 0.116 0.000 0.988 63 E CA 1.026 57.496 56.400 0.118 0.000 0.804 63 E CB -0.175 29.582 29.700 0.094 0.000 0.745 63 E HN 0.530 nan 8.360 nan 0.000 0.458 64 R N 0.431 121.014 120.500 0.139 0.000 2.081 64 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 64 R C 2.471 178.941 176.300 0.283 0.000 1.131 64 R CA 0.923 57.138 56.100 0.192 0.000 0.960 64 R CB -0.307 30.094 30.300 0.169 0.000 0.856 64 R HN 0.179 nan 8.270 nan 0.000 0.436 65 L N 0.519 121.901 121.223 0.266 0.000 2.083 65 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 65 L C 2.332 179.208 176.870 0.009 0.000 1.083 65 L CA 1.190 56.105 54.840 0.124 0.000 0.752 65 L CB -0.322 41.732 42.059 -0.009 0.000 0.899 65 L HN 0.203 nan 8.230 nan 0.000 0.433 66 L N -0.382 120.868 121.223 0.046 0.000 2.093 66 L HA -0.210 4.128 4.340 -0.002 0.000 0.208 66 L C 2.689 179.556 176.870 -0.005 0.000 1.085 66 L CA 1.166 56.020 54.840 0.023 0.000 0.755 66 L CB -0.434 41.688 42.059 0.104 0.000 0.904 66 L HN 0.237 nan 8.230 nan 0.000 0.435 67 K N 0.083 120.493 120.400 0.017 0.000 2.063 67 K HA -0.249 4.069 4.320 -0.002 0.000 0.208 67 K C 2.277 178.830 176.600 -0.079 0.000 1.048 67 K CA 1.481 57.764 56.287 -0.007 0.000 0.928 67 K CB -0.086 32.431 32.500 0.029 0.000 0.713 67 K HN 0.148 nan 8.250 nan 0.000 0.442 68 M N 1.171 120.688 119.600 -0.140 0.000 2.132 68 M HA -0.198 4.280 4.480 -0.002 0.000 0.263 68 M C 2.135 178.241 176.300 -0.323 0.000 1.065 68 M CA 1.810 56.912 55.300 -0.330 0.000 1.122 68 M CB -0.453 31.653 32.600 -0.824 0.000 1.365 68 M HN 0.225 nan 8.290 nan 0.000 0.411 69 Q N 0.897 120.558 119.800 -0.231 0.000 2.045 69 Q HA -0.201 4.138 4.340 -0.002 0.000 0.206 69 Q C 1.524 177.398 176.000 -0.211 0.000 0.991 69 Q CA 2.811 58.504 55.803 -0.182 0.000 0.851 69 Q CB -0.461 28.222 28.738 -0.090 0.000 0.911 69 Q HN 0.716 nan 8.270 nan 0.000 0.418 70 N N -1.108 117.503 118.700 -0.148 0.000 2.188 70 N HA -0.156 4.583 4.740 -0.002 0.000 0.184 70 N C 1.793 177.202 175.510 -0.169 0.000 1.018 70 N CA 0.937 53.911 53.050 -0.126 0.000 0.858 70 N CB -0.032 38.413 38.487 -0.069 0.000 0.989 70 N HN 0.358 nan 8.380 nan 0.000 0.426 71 Q N 0.166 119.850 119.800 -0.195 0.000 2.170 71 Q HA -0.027 4.312 4.340 -0.002 0.000 0.203 71 Q C 1.334 177.150 176.000 -0.306 0.000 0.976 71 Q CA 0.919 56.596 55.803 -0.209 0.000 0.858 71 Q CB 0.223 28.848 28.738 -0.188 0.000 0.907 71 Q HN 0.218 nan 8.270 nan 0.000 0.433 72 R N -1.067 119.160 120.500 -0.455 0.000 2.297 72 R HA 0.089 4.428 4.340 -0.002 0.000 0.197 72 R C 1.084 177.094 176.300 -0.484 0.000 0.943 72 R CA 0.805 56.514 56.100 -0.651 0.000 1.038 72 R CB 0.546 30.043 30.300 -1.339 0.000 0.957 72 R HN 0.422 nan 8.270 nan 0.000 0.484 73 G N 0.093 108.710 108.800 -0.305 0.000 2.157 73 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.248 73 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.248 73 G C 0.507 175.365 174.900 -0.070 0.000 0.979 73 G CA 0.073 45.080 45.100 -0.154 0.000 0.650 73 G HN 0.592 nan 8.290 nan 0.000 0.529 74 G N -0.854 107.900 108.800 -0.076 0.000 2.580 74 G HA2 0.588 4.547 3.960 -0.002 0.000 0.278 74 G HA3 0.588 4.547 3.960 -0.002 0.000 0.278 74 G C -0.171 174.732 174.900 0.006 0.000 1.212 74 G CA -0.637 44.522 45.100 0.097 0.000 0.939 74 G HN 0.298 nan 8.290 nan 0.000 0.513 75 R N -0.110 120.393 120.500 0.004 0.000 2.439 75 R HA 0.501 4.840 4.340 -0.002 0.000 0.310 75 R C 0.068 176.318 176.300 -0.083 0.000 0.955 75 R CA -0.742 55.338 56.100 -0.034 0.000 0.853 75 R CB 1.324 31.610 30.300 -0.023 0.000 1.171 75 R HN 0.650 nan 8.270 nan 0.000 0.449 76 A N 4.592 127.337 122.820 -0.125 0.000 2.520 76 A HA 0.342 4.661 4.320 -0.002 0.000 0.245 76 A C -0.141 177.238 177.584 -0.342 0.000 1.072 76 A CA 0.179 52.038 52.037 -0.296 0.000 0.761 76 A CB 0.195 19.001 19.000 -0.322 0.000 1.004 76 A HN 0.631 nan 8.150 nan 0.000 0.499 77 L N 2.613 123.569 121.223 -0.445 0.000 2.406 77 L HA 0.478 4.816 4.340 -0.002 0.000 0.272 77 L C -1.254 175.378 176.870 -0.396 0.000 0.980 77 L CA -0.332 54.332 54.840 -0.294 0.000 0.831 77 L CB 1.654 43.634 42.059 -0.131 0.000 1.253 77 L HN 0.681 nan 8.230 nan 0.000 0.406 78 F N 1.720 121.678 119.950 0.013 0.000 2.397 78 F HA 0.524 5.050 4.527 -0.002 0.000 0.331 78 F C 0.498 176.307 175.800 0.015 0.000 1.090 78 F CA -0.448 57.562 58.000 0.016 0.000 1.065 78 F CB 1.381 40.388 39.000 0.012 0.000 1.184 78 F HN 0.366 nan 8.300 nan 0.000 0.499 79 Q N 0.684 120.608 119.800 0.207 0.000 2.445 79 Q HA 0.291 4.630 4.340 -0.002 0.000 0.281 79 Q C -1.249 174.820 176.000 0.114 0.000 1.101 79 Q CA -1.031 54.847 55.803 0.124 0.000 0.833 79 Q CB 1.527 30.314 28.738 0.082 0.000 1.416 79 Q HN 0.490 nan 8.270 nan 0.000 0.451 80 D N 1.262 121.709 120.400 0.079 0.000 2.493 80 D HA 0.053 4.691 4.640 -0.002 0.000 0.240 80 D C -0.277 176.068 176.300 0.074 0.000 1.142 80 D CA 0.011 54.049 54.000 0.064 0.000 0.872 80 D CB 0.433 41.265 40.800 0.052 0.000 1.173 80 D HN 0.129 nan 8.370 nan 0.000 0.467 81 L N 3.285 124.548 121.223 0.067 0.000 2.283 81 L HA 0.094 4.433 4.340 -0.002 0.000 0.287 81 L C 0.486 177.446 176.870 0.150 0.000 1.073 81 L CA -0.264 54.631 54.840 0.092 0.000 0.822 81 L CB 0.446 42.518 42.059 0.023 0.000 1.186 81 L HN 0.302 nan 8.230 nan 0.000 0.436 82 Q N 4.557 124.445 119.800 0.146 0.000 2.364 82 Q HA 0.167 4.505 4.340 -0.002 0.000 0.267 82 Q C -0.407 175.711 176.000 0.197 0.000 0.999 82 Q CA -0.461 55.425 55.803 0.139 0.000 0.886 82 Q CB 0.663 29.452 28.738 0.084 0.000 1.243 82 Q HN 0.624 nan 8.270 nan 0.000 0.415 83 K N 2.090 122.574 120.400 0.139 0.000 2.276 83 K HA 0.309 4.627 4.320 -0.002 0.000 0.259 83 K C -2.331 174.233 176.600 -0.061 0.000 1.001 83 K CA -1.290 55.007 56.287 0.017 0.000 0.927 83 K CB -0.354 32.133 32.500 -0.021 0.000 0.969 83 K HN 0.355 nan 8.250 nan 0.000 0.490 84 P HA -0.068 nan 4.420 nan 0.000 0.269 84 P C 0.318 177.597 177.300 -0.036 0.000 1.217 84 P CA -0.231 62.850 63.100 -0.032 0.000 0.783 84 P CB 0.737 32.479 31.700 0.071 0.000 0.898 85 S N -0.518 115.190 115.700 0.013 0.000 2.474 85 S HA -0.058 4.410 4.470 -0.002 0.000 0.235 85 S C 0.598 175.027 174.600 -0.286 0.000 0.997 85 S CA 0.673 58.821 58.200 -0.086 0.000 0.949 85 S CB -0.305 62.886 63.200 -0.016 0.000 0.766 85 S HN 0.410 nan 8.310 nan 0.000 0.517 86 Q N 0.050 119.495 119.800 -0.593 0.000 2.423 86 Q HA 0.416 4.755 4.340 -0.002 0.000 0.278 86 Q C -0.689 174.773 176.000 -0.896 0.000 1.097 86 Q CA -0.566 54.666 55.803 -0.951 0.000 0.809 86 Q CB 1.930 29.664 28.738 -1.673 0.000 1.391 86 Q HN 0.135 nan 8.270 nan 0.000 0.428 87 D N 0.383 120.382 120.400 -0.669 0.000 2.338 87 D HA 0.080 4.718 4.640 -0.002 0.000 0.208 87 D C -0.406 175.580 176.300 -0.523 0.000 0.997 87 D CA 0.802 54.538 54.000 -0.439 0.000 0.880 87 D CB 1.103 41.758 40.800 -0.243 0.000 0.980 87 D HN 0.412 nan 8.370 nan 0.000 0.509 88 E N -0.850 118.905 120.200 -0.742 0.000 2.266 88 E HA 0.259 4.608 4.350 -0.002 0.000 0.268 88 E C -0.482 175.455 176.600 -1.104 0.000 0.879 88 E CA -0.584 55.368 56.400 -0.746 0.000 0.762 88 E CB 1.901 31.415 29.700 -0.310 0.000 1.199 88 E HN 0.020 nan 8.360 nan 0.000 0.422 89 W N 1.623 122.099 121.300 -1.374 0.000 3.005 89 W HA 0.310 4.969 4.660 -0.002 0.000 0.374 89 W C 1.042 177.298 176.519 -0.439 0.000 1.076 89 W CA 0.282 57.134 57.345 -0.822 0.000 1.794 89 W CB 0.949 29.980 29.460 -0.713 0.000 1.113 89 W HN 0.967 nan 8.180 nan 0.000 0.584 90 G N 1.142 109.826 108.800 -0.194 0.000 2.527 90 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.268 90 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.268 90 G C 0.399 175.467 174.900 0.279 0.000 1.175 90 G CA 0.378 45.534 45.100 0.093 0.000 0.962 90 G HN 0.253 nan 8.290 nan 0.000 0.560 91 T N -2.867 111.849 114.554 0.270 0.000 2.824 91 T HA 0.577 4.926 4.350 -0.002 0.000 0.277 91 T C 1.617 176.608 174.700 0.485 0.000 0.975 91 T CA 0.964 63.267 62.100 0.339 0.000 0.966 91 T CB 1.070 70.060 68.868 0.204 0.000 1.054 91 T HN 0.999 nan 8.240 nan 0.000 0.533 92 T N 0.841 115.660 114.554 0.442 0.000 2.759 92 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 92 T C 1.796 176.598 174.700 0.171 0.000 1.042 92 T CA 1.378 63.644 62.100 0.277 0.000 1.140 92 T CB -0.473 68.441 68.868 0.076 0.000 0.864 92 T HN 0.469 nan 8.240 nan 0.000 0.455 93 L N 1.760 123.046 121.223 0.105 0.000 2.017 93 L HA -0.082 4.256 4.340 -0.002 0.000 0.208 93 L C 1.878 178.819 176.870 0.119 0.000 1.073 93 L CA 1.890 56.759 54.840 0.050 0.000 0.745 93 L CB -0.858 41.213 42.059 0.021 0.000 0.894 93 L HN 0.087 nan 8.230 nan 0.000 0.432 94 D N -0.011 120.487 120.400 0.164 0.000 2.123 94 D HA -0.184 4.455 4.640 -0.002 0.000 0.196 94 D C 2.164 178.600 176.300 0.226 0.000 0.992 94 D CA 1.635 55.738 54.000 0.171 0.000 0.833 94 D CB -0.213 40.688 40.800 0.168 0.000 0.954 94 D HN 0.515 nan 8.370 nan 0.000 0.455 95 A N 0.701 123.714 122.820 0.321 0.000 1.902 95 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 95 A C 2.169 179.941 177.584 0.314 0.000 1.181 95 A CA 1.701 53.934 52.037 0.326 0.000 0.623 95 A CB -0.501 18.837 19.000 0.562 0.000 0.818 95 A HN 0.141 nan 8.150 nan 0.000 0.443 96 M N -0.072 119.726 119.600 0.331 0.000 2.175 96 M HA -0.067 4.412 4.480 -0.002 0.000 0.264 96 M C 1.817 178.244 176.300 0.211 0.000 1.063 96 M CA 1.658 57.139 55.300 0.302 0.000 1.119 96 M CB -0.401 32.284 32.600 0.141 0.000 1.377 96 M HN 0.383 nan 8.290 nan 0.000 0.415 97 K N -0.555 119.937 120.400 0.153 0.000 2.032 97 K HA -0.123 4.196 4.320 -0.002 0.000 0.209 97 K C 1.981 178.655 176.600 0.123 0.000 1.048 97 K CA 1.580 57.937 56.287 0.117 0.000 0.927 97 K CB -0.496 32.060 32.500 0.094 0.000 0.712 97 K HN 0.433 nan 8.250 nan 0.000 0.441 98 A N 1.399 124.302 122.820 0.139 0.000 1.933 98 A HA -0.100 4.218 4.320 -0.002 0.000 0.218 98 A C 2.349 179.980 177.584 0.078 0.000 1.175 98 A CA 1.788 53.894 52.037 0.115 0.000 0.628 98 A CB -0.623 18.477 19.000 0.168 0.000 0.814 98 A HN 0.350 nan 8.150 nan 0.000 0.444 99 A N -0.058 122.848 122.820 0.142 0.000 1.898 99 A HA -0.054 4.264 4.320 -0.002 0.000 0.216 99 A C 2.107 179.819 177.584 0.214 0.000 1.181 99 A CA 1.446 53.631 52.037 0.246 0.000 0.620 99 A CB -0.564 18.778 19.000 0.570 0.000 0.819 99 A HN 0.487 nan 8.150 nan 0.000 0.442 100 I N -0.465 120.215 120.570 0.182 0.000 2.226 100 I HA -0.218 3.950 4.170 -0.002 0.000 0.245 100 I C 2.354 178.525 176.117 0.090 0.000 1.100 100 I CA 1.054 62.432 61.300 0.131 0.000 1.374 100 I CB -0.300 37.764 38.000 0.107 0.000 1.057 100 I HN 0.153 nan 8.210 nan 0.000 0.413 101 V N 0.787 120.746 119.914 0.076 0.000 2.287 101 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 101 V C 2.411 178.525 176.094 0.034 0.000 1.053 101 V CA 1.910 64.240 62.300 0.051 0.000 1.027 101 V CB -0.582 31.270 31.823 0.048 0.000 0.646 101 V HN 0.374 nan 8.190 nan 0.000 0.447 102 L N 0.125 121.362 121.223 0.023 0.000 2.017 102 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 102 L C 2.494 179.367 176.870 0.004 0.000 1.073 102 L CA 1.967 56.795 54.840 -0.020 0.000 0.745 102 L CB -0.862 41.131 42.059 -0.110 0.000 0.894 102 L HN 0.278 nan 8.230 nan 0.000 0.432 103 E N 0.119 120.356 120.200 0.062 0.000 2.110 103 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 103 E C 2.186 178.812 176.600 0.045 0.000 0.988 103 E CA 1.196 57.635 56.400 0.065 0.000 0.804 103 E CB -0.209 29.556 29.700 0.108 0.000 0.745 103 E HN 0.577 nan 8.360 nan 0.000 0.458 104 K N 0.497 120.925 120.400 0.046 0.000 2.097 104 K HA -0.036 4.283 4.320 -0.002 0.000 0.206 104 K C 2.343 178.961 176.600 0.031 0.000 1.049 104 K CA 1.144 57.455 56.287 0.039 0.000 0.933 104 K CB -0.044 32.478 32.500 0.038 0.000 0.717 104 K HN -0.072 nan 8.250 nan 0.000 0.442 105 S N 1.352 117.064 115.700 0.020 0.000 2.383 105 S HA -0.043 4.426 4.470 -0.002 0.000 0.227 105 S C 1.888 176.495 174.600 0.012 0.000 1.026 105 S CA 0.876 59.084 58.200 0.014 0.000 0.981 105 S CB -0.133 63.070 63.200 0.004 0.000 0.818 105 S HN 0.192 nan 8.310 nan 0.000 0.472 106 L N 1.724 122.941 121.223 -0.010 0.000 2.056 106 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 106 L C 2.497 179.403 176.870 0.061 0.000 1.078 106 L CA 1.150 55.977 54.840 -0.022 0.000 0.749 106 L CB -0.618 41.351 42.059 -0.149 0.000 0.901 106 L HN 0.441 nan 8.230 nan 0.000 0.433 107 N N -0.310 118.427 118.700 0.062 0.000 2.120 107 N HA -0.270 4.468 4.740 -0.002 0.000 0.188 107 N C 1.974 177.526 175.510 0.071 0.000 1.024 107 N CA 1.152 54.252 53.050 0.083 0.000 0.852 107 N CB 0.159 38.685 38.487 0.065 0.000 1.003 107 N HN 0.218 nan 8.380 nan 0.000 0.424 108 Q N 0.970 120.802 119.800 0.053 0.000 2.084 108 Q HA -0.004 4.334 4.340 -0.002 0.000 0.202 108 Q C 1.819 177.852 176.000 0.055 0.000 0.978 108 Q CA 1.823 57.654 55.803 0.047 0.000 0.844 108 Q CB -0.483 28.277 28.738 0.036 0.000 0.898 108 Q HN 0.432 nan 8.270 nan 0.000 0.426 109 A N -0.061 122.795 122.820 0.061 0.000 1.933 109 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 109 A C 2.094 179.727 177.584 0.082 0.000 1.175 109 A CA 1.371 53.450 52.037 0.069 0.000 0.628 109 A CB -0.713 18.334 19.000 0.078 0.000 0.814 109 A HN 0.447 nan 8.150 nan 0.000 0.444 110 L N -0.740 120.545 121.223 0.104 0.000 2.056 110 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 110 L C 2.524 179.460 176.870 0.109 0.000 1.078 110 L CA 1.017 55.919 54.840 0.105 0.000 0.749 110 L CB -0.504 41.639 42.059 0.140 0.000 0.901 110 L HN 0.368 nan 8.230 nan 0.000 0.433 111 L N -0.599 120.678 121.223 0.089 0.000 2.083 111 L HA -0.212 4.126 4.340 -0.002 0.000 0.209 111 L C 2.202 179.131 176.870 0.098 0.000 1.083 111 L CA 0.961 55.850 54.840 0.081 0.000 0.752 111 L CB -0.638 41.447 42.059 0.044 0.000 0.899 111 L HN 0.278 nan 8.230 nan 0.000 0.433 112 D N 0.062 120.506 120.400 0.074 0.000 2.117 112 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 112 D C 2.070 178.407 176.300 0.063 0.000 0.987 112 D CA 1.041 55.077 54.000 0.060 0.000 0.829 112 D CB -0.132 40.693 40.800 0.042 0.000 0.961 112 D HN 0.136 nan 8.370 nan 0.000 0.460 113 L N 0.512 121.775 121.223 0.066 0.000 2.093 113 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 113 L C 2.170 179.079 176.870 0.065 0.000 1.085 113 L CA 1.707 56.575 54.840 0.046 0.000 0.755 113 L CB -0.637 41.442 42.059 0.033 0.000 0.904 113 L HN 0.133 nan 8.230 nan 0.000 0.435 114 H N -0.280 118.808 119.070 0.030 0.000 2.352 114 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 114 H C 1.940 177.285 175.328 0.029 0.000 1.097 114 H CA 1.645 57.716 56.048 0.039 0.000 1.311 114 H CB 0.205 29.994 29.762 0.045 0.000 1.377 114 H HN 0.470 nan 8.280 nan 0.000 0.504 115 A N 1.005 123.929 122.820 0.173 0.000 1.930 115 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 115 A C 2.549 180.152 177.584 0.031 0.000 1.175 115 A CA 1.288 53.392 52.037 0.111 0.000 0.627 115 A CB -0.760 18.292 19.000 0.088 0.000 0.815 115 A HN 0.408 nan 8.150 nan 0.000 0.443 116 L N 0.191 121.421 121.223 0.011 0.000 2.017 116 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 116 L C 2.396 179.237 176.870 -0.048 0.000 1.073 116 L CA 2.378 57.206 54.840 -0.021 0.000 0.745 116 L CB -1.141 40.901 42.059 -0.028 0.000 0.894 116 L HN 0.294 nan 8.230 nan 0.000 0.432 117 G N -1.694 107.061 108.800 -0.074 0.000 2.446 117 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.217 117 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.217 117 G C 1.718 176.559 174.900 -0.099 0.000 1.168 117 G CA 1.028 46.066 45.100 -0.102 0.000 0.771 117 G HN 0.496 nan 8.290 nan 0.000 0.551 118 S N 0.819 116.450 115.700 -0.115 0.000 2.368 118 S HA 0.014 4.483 4.470 -0.002 0.000 0.225 118 S C 2.731 177.318 174.600 -0.021 0.000 1.030 118 S CA 1.685 59.851 58.200 -0.057 0.000 0.999 118 S CB -0.503 62.697 63.200 -0.001 0.000 0.844 118 S HN 0.584 nan 8.310 nan 0.000 0.459 119 A N 0.808 123.618 122.820 -0.016 0.000 1.933 119 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 119 A C 2.096 179.669 177.584 -0.019 0.000 1.175 119 A CA 1.348 53.378 52.037 -0.011 0.000 0.628 119 A CB -0.469 18.525 19.000 -0.010 0.000 0.814 119 A HN 0.616 nan 8.150 nan 0.000 0.444 120 Q N -1.480 118.302 119.800 -0.030 0.000 2.403 120 Q HA 0.346 4.685 4.340 -0.002 0.000 0.203 120 Q C 0.627 176.615 176.000 -0.020 0.000 0.932 120 Q CA 0.594 56.378 55.803 -0.032 0.000 0.945 120 Q CB -0.120 28.586 28.738 -0.053 0.000 1.045 120 Q HN 0.928 nan 8.270 nan 0.000 0.511 121 A N 2.336 125.146 122.820 -0.015 0.000 2.610 121 A HA -0.177 4.142 4.320 -0.002 0.000 0.299 121 A C -0.236 177.351 177.584 0.006 0.000 1.487 121 A CA 0.939 52.974 52.037 -0.004 0.000 0.743 121 A CB -1.646 17.356 19.000 0.003 0.000 1.070 121 A HN 0.264 nan 8.150 nan 0.000 0.439 122 D N 0.123 120.523 120.400 0.000 0.000 2.460 122 D HA 0.390 5.029 4.640 -0.002 0.000 0.268 122 D C -0.969 175.355 176.300 0.040 0.000 1.153 122 D CA -1.484 52.537 54.000 0.034 0.000 0.929 122 D CB 0.814 41.635 40.800 0.035 0.000 1.015 122 D HN 0.280 nan 8.370 nan 0.000 0.502 123 P HA -0.123 nan 4.420 nan 0.000 0.225 123 P C 1.372 178.724 177.300 0.088 0.000 1.156 123 P CA 0.572 63.702 63.100 0.050 0.000 0.787 123 P CB 0.280 32.013 31.700 0.056 0.000 0.802 124 H N 0.566 119.665 119.070 0.048 0.000 2.353 124 H HA -0.093 4.462 4.556 -0.002 0.000 0.300 124 H C 1.859 177.254 175.328 0.111 0.000 1.090 124 H CA 1.149 57.239 56.048 0.071 0.000 1.327 124 H CB -0.432 29.351 29.762 0.035 0.000 1.383 124 H HN -0.032 nan 8.280 nan 0.000 0.508 125 L N 0.718 122.040 121.223 0.165 0.000 2.017 125 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 125 L C 2.793 179.721 176.870 0.097 0.000 1.073 125 L CA 1.666 56.587 54.840 0.135 0.000 0.745 125 L CB -1.057 41.070 42.059 0.114 0.000 0.894 125 L HN 0.314 nan 8.230 nan 0.000 0.432 126 C N -0.163 119.128 119.300 -0.015 0.000 2.413 126 C HA -0.166 4.293 4.460 -0.002 0.000 0.276 126 C C 2.506 177.567 174.990 0.118 0.000 1.248 126 C CA 1.093 60.052 59.018 -0.098 0.000 1.742 126 C CB -1.141 26.447 27.740 -0.255 0.000 2.017 126 C HN 0.745 nan 8.230 nan 0.000 0.481 127 D N -0.252 120.195 120.400 0.079 0.000 2.117 127 D HA -0.176 4.462 4.640 -0.002 0.000 0.198 127 D C 1.887 178.262 176.300 0.125 0.000 0.982 127 D CA 1.073 55.121 54.000 0.079 0.000 0.828 127 D CB -0.384 40.428 40.800 0.020 0.000 0.967 127 D HN 0.464 nan 8.370 nan 0.000 0.464 128 F N 0.779 120.699 119.950 -0.049 0.000 2.120 128 F HA -0.133 4.393 4.527 -0.002 0.000 0.300 128 F C 1.868 177.841 175.800 0.290 0.000 1.095 128 F CA 1.421 59.472 58.000 0.085 0.000 1.249 128 F CB -0.208 38.750 39.000 -0.070 0.000 0.995 128 F HN 0.020 nan 8.300 nan 0.000 0.480 129 L N -0.169 121.219 121.223 0.276 0.000 2.109 129 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 129 L C 2.355 179.346 176.870 0.202 0.000 1.086 129 L CA 1.490 56.468 54.840 0.230 0.000 0.760 129 L CB -0.729 41.489 42.059 0.265 0.000 0.910 129 L HN 0.183 nan 8.230 nan 0.000 0.437 130 E N -0.310 119.993 120.200 0.171 0.000 2.072 130 E HA -0.143 4.205 4.350 -0.002 0.000 0.191 130 E C 2.336 178.940 176.600 0.006 0.000 0.985 130 E CA 1.351 57.806 56.400 0.093 0.000 0.801 130 E CB -0.004 29.754 29.700 0.097 0.000 0.750 130 E HN 0.314 nan 8.360 nan 0.000 0.452 131 S N 0.245 115.920 115.700 -0.041 0.000 2.356 131 S HA -0.145 4.324 4.470 -0.002 0.000 0.223 131 S C 1.552 175.907 174.600 -0.409 0.000 1.032 131 S CA 1.395 59.450 58.200 -0.241 0.000 1.005 131 S CB -0.186 62.820 63.200 -0.324 0.000 0.867 131 S HN 0.357 nan 8.310 nan 0.000 0.449 132 H N -1.870 117.056 119.070 -0.240 0.000 2.648 132 H HA 0.388 4.943 4.556 -0.002 0.000 0.265 132 H C 0.729 175.697 175.328 -0.601 0.000 0.961 132 H CA 0.327 56.101 56.048 -0.457 0.000 1.185 132 H CB 0.334 29.661 29.762 -0.726 0.000 1.449 132 H HN 0.337 nan 8.280 nan 0.000 0.523 133 F N -1.605 118.306 119.950 -0.065 0.000 2.411 133 F HA 0.167 4.693 4.527 -0.001 0.000 0.286 133 F C 1.601 177.419 175.800 0.030 0.000 0.858 133 F CA -0.067 57.936 58.000 0.005 0.000 1.080 133 F CB 0.104 39.114 39.000 0.015 0.000 0.961 133 F HN -0.107 nan 8.300 nan 0.000 0.742 134 L N 0.382 121.728 121.223 0.205 0.000 2.017 134 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 134 L C 1.909 178.813 176.870 0.057 0.000 1.073 134 L CA 2.015 56.924 54.840 0.115 0.000 0.745 134 L CB -0.460 41.635 42.059 0.059 0.000 0.894 134 L HN 0.165 nan 8.230 nan 0.000 0.432 135 D N -0.262 120.149 120.400 0.018 0.000 2.183 135 D HA -0.212 4.426 4.640 -0.002 0.000 0.203 135 D C 2.094 178.388 176.300 -0.009 0.000 0.969 135 D CA 0.881 54.876 54.000 -0.009 0.000 0.842 135 D CB 0.180 40.958 40.800 -0.036 0.000 0.957 135 D HN 0.291 nan 8.370 nan 0.000 0.484 136 E N 0.038 120.230 120.200 -0.014 0.000 2.085 136 E HA -0.225 4.123 4.350 -0.002 0.000 0.194 136 E C 1.678 178.292 176.600 0.024 0.000 0.994 136 E CA 1.016 57.405 56.400 -0.017 0.000 0.801 136 E CB 0.068 29.736 29.700 -0.053 0.000 0.743 136 E HN 0.170 nan 8.360 nan 0.000 0.453 137 E N 0.345 120.587 120.200 0.069 0.000 2.047 137 E HA -0.133 4.215 4.350 -0.002 0.000 0.191 137 E C 2.311 178.939 176.600 0.047 0.000 0.987 137 E CA 0.893 57.342 56.400 0.081 0.000 0.799 137 E CB -0.361 29.411 29.700 0.120 0.000 0.752 137 E HN 0.197 nan 8.360 nan 0.000 0.449 138 V N 1.783 121.717 119.914 0.033 0.000 2.287 138 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 138 V C 2.315 178.412 176.094 0.005 0.000 1.053 138 V CA 1.974 64.284 62.300 0.016 0.000 1.027 138 V CB -0.373 31.454 31.823 0.006 0.000 0.646 138 V HN 0.253 nan 8.190 nan 0.000 0.447 139 K N -0.618 119.780 120.400 -0.003 0.000 2.063 139 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 139 K C 2.082 178.674 176.600 -0.015 0.000 1.048 139 K CA 1.579 57.857 56.287 -0.015 0.000 0.928 139 K CB -0.396 32.090 32.500 -0.024 0.000 0.713 139 K HN 0.290 nan 8.250 nan 0.000 0.442 140 L N 1.450 122.672 121.223 -0.003 0.000 2.056 140 L HA -0.090 4.249 4.340 -0.002 0.000 0.207 140 L C 1.905 178.788 176.870 0.021 0.000 1.078 140 L CA 1.460 56.302 54.840 0.004 0.000 0.749 140 L CB -0.196 41.868 42.059 0.008 0.000 0.901 140 L HN 0.128 nan 8.230 nan 0.000 0.433 141 I N -0.511 120.076 120.570 0.028 0.000 2.315 141 I HA -0.269 3.900 4.170 -0.002 0.000 0.248 141 I C 2.443 178.566 176.117 0.010 0.000 1.117 141 I CA 1.193 62.514 61.300 0.035 0.000 1.404 141 I CB -0.353 37.670 38.000 0.038 0.000 1.071 141 I HN 0.247 nan 8.210 nan 0.000 0.419 142 K N 1.840 122.235 120.400 -0.007 0.000 2.026 142 K HA -0.230 4.088 4.320 -0.002 0.000 0.208 142 K C 2.045 178.606 176.600 -0.065 0.000 1.048 142 K CA 1.721 57.992 56.287 -0.027 0.000 0.929 142 K CB -0.284 32.200 32.500 -0.027 0.000 0.713 142 K HN 0.109 nan 8.250 nan 0.000 0.439 143 K N -0.175 120.171 120.400 -0.089 0.000 2.026 143 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 143 K C 2.093 178.502 176.600 -0.317 0.000 1.048 143 K CA 1.857 58.016 56.287 -0.213 0.000 0.929 143 K CB -0.129 32.275 32.500 -0.159 0.000 0.713 143 K HN 0.180 nan 8.250 nan 0.000 0.439 144 M N -0.210 119.334 119.600 -0.093 0.000 2.159 144 M HA -0.081 4.398 4.480 -0.002 0.000 0.263 144 M C 2.260 178.562 176.300 0.003 0.000 1.063 144 M CA 1.688 56.995 55.300 0.013 0.000 1.110 144 M CB -0.384 32.301 32.600 0.142 0.000 1.374 144 M HN 0.390 nan 8.290 nan 0.000 0.411 145 G N 0.338 109.132 108.800 -0.010 0.000 2.418 145 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 145 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 145 G C 1.003 175.896 174.900 -0.011 0.000 1.158 145 G CA 1.096 46.196 45.100 -0.001 0.000 0.771 145 G HN 0.333 nan 8.290 nan 0.000 0.545 146 D N 0.242 120.615 120.400 -0.045 0.000 2.104 146 D HA -0.104 4.535 4.640 -0.002 0.000 0.194 146 D C 2.240 178.582 176.300 0.071 0.000 0.994 146 D CA 1.012 55.000 54.000 -0.019 0.000 0.830 146 D CB -0.402 40.358 40.800 -0.066 0.000 0.959 146 D HN 0.280 nan 8.370 nan 0.000 0.452 147 H N -0.059 119.020 119.070 0.015 0.000 2.321 147 H HA -0.057 4.497 4.556 -0.002 0.000 0.300 147 H C 2.137 177.355 175.328 -0.184 0.000 1.087 147 H CA 0.469 56.520 56.048 0.005 0.000 1.319 147 H CB -0.747 29.009 29.762 -0.010 0.000 1.379 147 H HN 0.088 nan 8.280 nan 0.000 0.501 148 L N 0.558 121.784 121.223 0.005 0.000 2.042 148 L HA -0.163 4.175 4.340 -0.002 0.000 0.210 148 L C 2.200 179.021 176.870 -0.081 0.000 1.076 148 L CA 1.901 56.702 54.840 -0.064 0.000 0.749 148 L CB -1.025 41.030 42.059 -0.007 0.000 0.893 148 L HN 0.186 nan 8.230 nan 0.000 0.432 149 T N -0.180 114.353 114.554 -0.035 0.000 2.746 149 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 149 T C 1.775 176.448 174.700 -0.045 0.000 1.039 149 T CA 1.558 63.641 62.100 -0.028 0.000 1.142 149 T CB -0.293 68.574 68.868 -0.002 0.000 0.866 149 T HN 0.416 nan 8.240 nan 0.000 0.444 150 N N 0.821 119.498 118.700 -0.038 0.000 2.188 150 N HA 0.042 4.781 4.740 -0.002 0.000 0.184 150 N C 1.957 177.354 175.510 -0.187 0.000 1.018 150 N CA 0.899 53.933 53.050 -0.027 0.000 0.858 150 N CB -0.214 38.367 38.487 0.157 0.000 0.989 150 N HN 0.372 nan 8.380 nan 0.000 0.426 151 I N 1.806 122.105 120.570 -0.451 0.000 2.163 151 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 151 I C 2.382 178.370 176.117 -0.214 0.000 1.085 151 I CA 1.259 62.256 61.300 -0.505 0.000 1.347 151 I CB -0.231 37.407 38.000 -0.603 0.000 1.044 151 I HN 0.127 nan 8.210 nan 0.000 0.408 152 Q N 0.420 120.134 119.800 -0.144 0.000 2.124 152 Q HA -0.238 4.101 4.340 -0.002 0.000 0.202 152 Q C 2.234 178.207 176.000 -0.046 0.000 0.977 152 Q CA 1.708 57.468 55.803 -0.072 0.000 0.850 152 Q CB -0.255 28.454 28.738 -0.048 0.000 0.901 152 Q HN 0.571 nan 8.270 nan 0.000 0.429 153 R N 0.265 120.740 120.500 -0.043 0.000 2.189 153 R HA -0.068 4.271 4.340 -0.002 0.000 0.223 153 R C 1.622 177.917 176.300 -0.009 0.000 1.092 153 R CA 1.047 57.137 56.100 -0.017 0.000 0.989 153 R CB -0.279 30.019 30.300 -0.004 0.000 0.876 153 R HN 0.183 nan 8.270 nan 0.000 0.457 154 L N 1.951 123.162 121.223 -0.020 0.000 2.509 154 L HA 0.116 4.455 4.340 -0.002 0.000 0.222 154 L C 0.974 177.847 176.870 0.005 0.000 1.123 154 L CA -0.337 54.504 54.840 0.002 0.000 0.856 154 L CB 0.193 42.260 42.059 0.012 0.000 0.985 154 L HN 0.123 nan 8.230 nan 0.000 0.456 159 A N 0.541 123.382 122.820 0.035 0.000 1.930 159 A HA 0.046 4.365 4.320 -0.002 0.000 0.217 159 A C 1.856 179.477 177.584 0.062 0.000 1.175 159 A CA 2.126 54.189 52.037 0.043 0.000 0.627 159 A CB -0.359 18.665 19.000 0.040 0.000 0.815 159 A HN 0.592 nan 8.150 nan 0.000 0.443 160 G N 0.028 108.863 108.800 0.059 0.000 2.421 160 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.216 160 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.216 160 G C 1.498 176.457 174.900 0.099 0.000 1.171 160 G CA 1.214 46.358 45.100 0.073 0.000 0.775 160 G HN 0.511 nan 8.290 nan 0.000 0.543 161 L N 1.621 122.890 121.223 0.077 0.000 2.012 161 L HA 0.085 4.424 4.340 -0.002 0.000 0.210 161 L C 2.763 179.722 176.870 0.148 0.000 1.073 161 L CA 2.575 57.478 54.840 0.105 0.000 0.748 161 L CB -1.008 41.090 42.059 0.066 0.000 0.891 161 L HN 0.162 nan 8.230 nan 0.000 0.431 162 G N -1.422 107.441 108.800 0.105 0.000 2.422 162 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.218 162 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.218 162 G C 1.515 176.490 174.900 0.124 0.000 1.146 162 G CA 0.748 45.906 45.100 0.098 0.000 0.769 162 G HN 0.550 nan 8.290 nan 0.000 0.547 163 E N -0.826 119.452 120.200 0.131 0.000 2.072 163 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 163 E C 2.025 178.739 176.600 0.190 0.000 0.985 163 E CA 0.701 57.192 56.400 0.151 0.000 0.801 163 E CB -0.279 29.512 29.700 0.151 0.000 0.750 163 E HN 0.505 nan 8.360 nan 0.000 0.452 164 Y N 1.045 121.388 120.300 0.072 0.000 2.128 164 Y HA -0.220 4.329 4.550 -0.002 0.000 0.284 164 Y C 1.888 177.811 175.900 0.039 0.000 1.154 164 Y CA 1.746 59.876 58.100 0.050 0.000 1.149 164 Y CB -0.274 38.208 38.460 0.036 0.000 0.976 164 Y HN 0.030 nan 8.280 nan 0.000 0.505 165 L N -1.364 119.900 121.223 0.069 0.000 2.046 165 L HA -0.214 4.124 4.340 -0.002 0.000 0.208 165 L C 2.346 179.171 176.870 -0.074 0.000 1.077 165 L CA 1.515 56.330 54.840 -0.042 0.000 0.747 165 L CB -0.752 41.350 42.059 0.072 0.000 0.896 165 L HN 0.275 nan 8.230 nan 0.000 0.432 166 F N 0.947 120.820 119.950 -0.128 0.000 2.102 166 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 166 F C 2.683 178.343 175.800 -0.234 0.000 1.105 166 F CA 1.853 59.752 58.000 -0.169 0.000 1.239 166 F CB -0.194 38.713 39.000 -0.155 0.000 0.991 166 F HN 0.084 nan 8.300 nan 0.000 0.474 167 E N 0.324 120.409 120.200 -0.192 0.000 2.110 167 E HA -0.198 4.150 4.350 -0.002 0.000 0.193 167 E C 2.257 178.634 176.600 -0.373 0.000 0.988 167 E CA 0.923 57.142 56.400 -0.302 0.000 0.804 167 E CB -0.077 29.535 29.700 -0.147 0.000 0.745 167 E HN 0.316 nan 8.360 nan 0.000 0.458 168 R N -0.114 120.137 120.500 -0.414 0.000 2.093 168 R HA 0.048 4.386 4.340 -0.002 0.000 0.224 168 R C 2.410 178.525 176.300 -0.308 0.000 1.101 168 R CA 0.675 56.539 56.100 -0.393 0.000 0.979 168 R CB -0.251 29.732 30.300 -0.528 0.000 0.877 168 R HN 0.290 nan 8.270 nan 0.000 0.441 169 L N -0.916 120.118 121.223 -0.315 0.000 2.609 169 L HA 0.130 4.469 4.340 -0.002 0.000 0.230 169 L C 1.506 178.191 176.870 -0.308 0.000 1.087 169 L CA 0.420 55.111 54.840 -0.249 0.000 0.874 169 L CB 0.311 42.271 42.059 -0.166 0.000 1.114 169 L HN 0.051 nan 8.230 nan 0.000 0.488 170 T N -0.390 113.851 114.554 -0.521 0.000 3.071 170 T HA 0.268 4.617 4.350 -0.002 0.000 0.239 170 T C 0.921 175.261 174.700 -0.600 0.000 0.997 170 T CA 0.151 61.875 62.100 -0.627 0.000 1.134 170 T CB 0.387 68.597 68.868 -1.095 0.000 0.928 170 T HN -0.089 nan 8.240 nan 0.000 0.453 171 L N 0.000 120.799 121.223 -0.706 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 -0.508 0.000 0.813 171 L CB 0.000 41.725 42.059 -0.557 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502