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 2ox6_1_B DATA FIRST_RESID 5 DATA SEQUENCE IGLNAIEMSY LRQSLSLSAA QVGQLTNHSE AEVLAWENAE TQAPELAQKK DATA SEQUENCE LLDIDDIIEM QVLNTTDGIE ALFKKEPKRH LAFVVYPTQA IYTQYNPEFL DATA SEQUENCE SSLPLTELYN TAAWRIKKEC KLVLEVDVSL INLNVEAYKA YREQNGLSES DATA SEQUENCE RESRAKWAAT QL 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.094 176.117 -0.039 0.000 1.063 5 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 5 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 6 G N 1.002 109.781 108.800 -0.037 0.000 2.601 6 G HA2 -0.174 3.786 3.960 0.001 0.000 0.252 6 G HA3 -0.174 3.786 3.960 0.001 0.000 0.252 6 G C -0.624 174.248 174.900 -0.046 0.000 1.294 6 G CA 0.035 45.107 45.100 -0.047 0.000 0.912 6 G HN 0.924 nan 8.290 nan 0.000 0.574 7 L N 1.968 123.153 121.223 -0.062 0.000 2.367 7 L HA 0.292 4.632 4.340 0.001 0.000 0.275 7 L C 1.130 177.967 176.870 -0.054 0.000 1.129 7 L CA -0.421 54.390 54.840 -0.049 0.000 0.839 7 L CB 0.535 42.561 42.059 -0.055 0.000 1.133 7 L HN 0.872 nan 8.230 nan 0.000 0.453 8 N N 2.661 121.352 118.700 -0.014 0.000 2.366 8 N HA 0.253 4.994 4.740 0.001 0.000 0.277 8 N C 0.798 176.333 175.510 0.042 0.000 1.275 8 N CA -0.012 53.041 53.050 0.004 0.000 0.964 8 N CB 0.420 38.917 38.487 0.018 0.000 1.167 8 N HN 0.534 nan 8.380 nan 0.000 0.568 9 A N -0.238 122.627 122.820 0.075 0.000 1.865 9 A HA -0.166 4.154 4.320 0.001 0.000 0.217 9 A C 2.029 179.708 177.584 0.158 0.000 1.191 9 A CA 1.530 53.650 52.037 0.138 0.000 0.623 9 A CB -1.024 18.049 19.000 0.122 0.000 0.826 9 A HN 0.728 nan 8.150 nan 0.000 0.444 10 I N -0.023 120.633 120.570 0.143 0.000 2.252 10 I HA -0.183 3.987 4.170 0.001 0.000 0.245 10 I C 2.123 178.389 176.117 0.249 0.000 1.102 10 I CA 1.950 63.377 61.300 0.211 0.000 1.385 10 I CB -0.869 37.219 38.000 0.147 0.000 1.064 10 I HN 0.496 nan 8.210 nan 0.000 0.414 11 E N 0.163 120.452 120.200 0.149 0.000 2.058 11 E HA -0.257 4.093 4.350 0.001 0.000 0.194 11 E C 2.202 178.883 176.600 0.134 0.000 0.997 11 E CA 1.346 57.822 56.400 0.127 0.000 0.801 11 E CB -0.143 29.595 29.700 0.063 0.000 0.746 11 E HN 0.355 nan 8.360 nan 0.000 0.450 12 M N 0.488 120.158 119.600 0.116 0.000 2.117 12 M HA -0.134 4.347 4.480 0.001 0.000 0.262 12 M C 2.529 178.927 176.300 0.163 0.000 1.065 12 M CA 1.170 56.550 55.300 0.134 0.000 1.114 12 M CB -0.943 31.745 32.600 0.147 0.000 1.361 12 M HN 0.063 nan 8.290 nan 0.000 0.408 13 S N -0.578 115.209 115.700 0.144 0.000 2.368 13 S HA -0.154 4.317 4.470 0.001 0.000 0.225 13 S C 1.837 176.317 174.600 -0.200 0.000 1.030 13 S CA 1.257 59.441 58.200 -0.026 0.000 0.999 13 S CB -0.191 62.967 63.200 -0.069 0.000 0.844 13 S HN 0.458 nan 8.310 nan 0.000 0.459 14 Y N 0.688 121.022 120.300 0.058 0.000 2.420 14 Y HA 0.174 4.724 4.550 0.000 0.000 0.292 14 Y C 1.986 177.913 175.900 0.044 0.000 1.119 14 Y CA 0.460 58.585 58.100 0.042 0.000 1.229 14 Y CB -0.277 38.202 38.460 0.032 0.000 1.026 14 Y HN 0.277 nan 8.280 nan 0.000 0.554 15 L N 0.919 122.226 121.223 0.140 0.000 1.994 15 L HA -0.195 4.145 4.340 0.001 0.000 0.208 15 L C 2.550 179.460 176.870 0.066 0.000 1.071 15 L CA 1.825 56.723 54.840 0.096 0.000 0.745 15 L CB -0.755 41.354 42.059 0.083 0.000 0.892 15 L HN 0.137 nan 8.230 nan 0.000 0.431 16 R N -0.767 119.764 120.500 0.052 0.000 2.096 16 R HA -0.227 4.113 4.340 0.001 0.000 0.240 16 R C 2.253 178.549 176.300 -0.008 0.000 1.139 16 R CA 2.255 58.373 56.100 0.031 0.000 0.952 16 R CB -0.373 29.943 30.300 0.028 0.000 0.854 16 R HN 0.605 nan 8.270 nan 0.000 0.436 17 Q N -0.028 119.736 119.800 -0.060 0.000 2.167 17 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 17 Q C 2.130 178.130 176.000 0.001 0.000 0.970 17 Q CA 1.711 57.471 55.803 -0.071 0.000 0.855 17 Q CB 0.060 28.688 28.738 -0.182 0.000 0.911 17 Q HN 0.500 nan 8.270 nan 0.000 0.438 18 S N 0.197 115.924 115.700 0.044 0.000 2.474 18 S HA -0.038 4.432 4.470 0.001 0.000 0.235 18 S C 1.609 176.241 174.600 0.053 0.000 0.997 18 S CA 0.621 58.861 58.200 0.067 0.000 0.949 18 S CB -0.096 63.157 63.200 0.088 0.000 0.766 18 S HN 0.312 nan 8.310 nan 0.000 0.517 19 L N 1.085 122.332 121.223 0.039 0.000 2.628 19 L HA 0.290 4.631 4.340 0.001 0.000 0.229 19 L C 0.441 177.323 176.870 0.020 0.000 1.137 19 L CA -0.075 54.788 54.840 0.038 0.000 0.909 19 L CB -0.411 41.676 42.059 0.046 0.000 1.137 19 L HN 0.232 nan 8.230 nan 0.000 0.470 20 S N 0.535 116.237 115.700 0.004 0.000 3.587 20 S HA -0.168 4.302 4.470 0.001 0.000 0.337 20 S C 0.147 174.736 174.600 -0.017 0.000 1.119 20 S CA 0.558 58.748 58.200 -0.017 0.000 0.976 20 S CB -1.916 61.271 63.200 -0.022 0.000 0.922 20 S HN 0.303 nan 8.310 nan 0.000 0.503 21 L N 1.621 122.837 121.223 -0.011 0.000 2.322 21 L HA 0.563 4.903 4.340 0.001 0.000 0.279 21 L C 0.954 177.810 176.870 -0.024 0.000 1.036 21 L CA -0.532 54.303 54.840 -0.007 0.000 0.807 21 L CB 1.577 43.645 42.059 0.015 0.000 1.226 21 L HN 0.376 nan 8.230 nan 0.000 0.433 22 S N 1.236 116.921 115.700 -0.025 0.000 2.614 22 S HA 0.347 4.817 4.470 0.001 0.000 0.265 22 S C 1.123 175.697 174.600 -0.044 0.000 1.303 22 S CA -0.116 58.060 58.200 -0.040 0.000 1.000 22 S CB 1.543 64.721 63.200 -0.037 0.000 0.935 22 S HN 0.713 nan 8.310 nan 0.000 0.551 23 A N 1.756 124.533 122.820 -0.072 0.000 1.908 23 A HA 0.071 4.391 4.320 0.001 0.000 0.218 23 A C 2.407 179.940 177.584 -0.086 0.000 1.181 23 A CA 1.990 53.964 52.037 -0.105 0.000 0.627 23 A CB -1.734 17.175 19.000 -0.152 0.000 0.818 23 A HN 1.385 nan 8.150 nan 0.000 0.445 24 A N -0.868 121.914 122.820 -0.063 0.000 1.902 24 A HA -0.225 4.095 4.320 0.001 0.000 0.217 24 A C 2.127 179.703 177.584 -0.014 0.000 1.181 24 A CA 1.729 53.741 52.037 -0.041 0.000 0.623 24 A CB -0.552 18.429 19.000 -0.032 0.000 0.818 24 A HN 0.666 nan 8.150 nan 0.000 0.443 25 Q N -0.640 119.156 119.800 -0.006 0.000 2.079 25 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 25 Q C 2.135 178.159 176.000 0.040 0.000 0.974 25 Q CA 1.525 57.337 55.803 0.016 0.000 0.840 25 Q CB -0.326 28.420 28.738 0.012 0.000 0.898 25 Q HN 0.480 nan 8.270 nan 0.000 0.430 26 V N 0.561 120.501 119.914 0.043 0.000 2.332 26 V HA -0.248 3.872 4.120 0.001 0.000 0.248 26 V C 2.215 178.386 176.094 0.127 0.000 1.055 26 V CA 2.018 64.378 62.300 0.100 0.000 1.038 26 V CB -1.208 30.688 31.823 0.123 0.000 0.651 26 V HN 0.561 nan 8.190 nan 0.000 0.450 27 G N -1.295 107.541 108.800 0.059 0.000 2.446 27 G HA2 -0.342 3.619 3.960 0.001 0.000 0.217 27 G HA3 -0.342 3.619 3.960 0.001 0.000 0.217 27 G C 1.551 176.499 174.900 0.080 0.000 1.168 27 G CA 0.964 46.109 45.100 0.075 0.000 0.771 27 G HN 0.456 nan 8.290 nan 0.000 0.551 28 Q N 0.043 119.873 119.800 0.050 0.000 2.084 28 Q HA 0.005 4.346 4.340 0.001 0.000 0.202 28 Q C 2.705 178.736 176.000 0.052 0.000 0.978 28 Q CA 1.001 56.828 55.803 0.040 0.000 0.844 28 Q CB -0.260 28.497 28.738 0.032 0.000 0.898 28 Q HN 0.532 nan 8.270 nan 0.000 0.426 29 L N 0.231 121.498 121.223 0.074 0.000 2.141 29 L HA -0.135 4.206 4.340 0.001 0.000 0.209 29 L C 2.265 179.189 176.870 0.090 0.000 1.094 29 L CA 1.752 56.641 54.840 0.082 0.000 0.763 29 L CB -0.281 41.835 42.059 0.094 0.000 0.908 29 L HN 0.326 nan 8.230 nan 0.000 0.437 30 T N -5.258 109.374 114.554 0.131 0.000 3.054 30 T HA 0.103 4.454 4.350 0.001 0.000 0.255 30 T C 0.783 175.483 174.700 -0.001 0.000 1.035 30 T CA -0.012 62.186 62.100 0.164 0.000 0.941 30 T CB -0.082 69.021 68.868 0.392 0.000 1.026 30 T HN 0.250 nan 8.240 nan 0.000 0.533 31 N N 2.249 120.923 118.700 -0.042 0.000 2.708 31 N HA -0.186 4.554 4.740 0.001 0.000 0.255 31 N C -1.134 174.142 175.510 -0.391 0.000 1.046 31 N CA 0.587 53.539 53.050 -0.162 0.000 0.715 31 N CB -1.861 36.532 38.487 -0.156 0.000 0.895 31 N HN 0.756 nan 8.380 nan 0.000 0.545 32 H N -1.426 117.698 119.070 0.090 0.000 2.946 32 H HA 0.490 5.046 4.556 0.000 0.000 0.365 32 H C 0.130 175.464 175.328 0.010 0.000 1.197 32 H CA -0.102 55.994 56.048 0.081 0.000 1.131 32 H CB 1.348 31.216 29.762 0.176 0.000 1.849 32 H HN 0.355 nan 8.280 nan 0.000 0.555 33 S N -0.315 115.452 115.700 0.113 0.000 2.593 33 S HA -0.004 4.467 4.470 0.001 0.000 0.269 33 S C 1.262 175.824 174.600 -0.063 0.000 1.334 33 S CA -0.391 57.818 58.200 0.014 0.000 1.015 33 S CB 1.612 64.815 63.200 0.004 0.000 0.912 33 S HN 0.835 nan 8.310 nan 0.000 0.541 34 E N 1.484 121.639 120.200 -0.076 0.000 2.085 34 E HA -0.213 4.137 4.350 0.001 0.000 0.194 34 E C 2.147 178.641 176.600 -0.176 0.000 0.994 34 E CA 1.336 57.660 56.400 -0.126 0.000 0.801 34 E CB -0.593 29.055 29.700 -0.087 0.000 0.743 34 E HN 0.857 nan 8.360 nan 0.000 0.453 35 A N 1.125 123.869 122.820 -0.126 0.000 1.908 35 A HA -0.277 4.044 4.320 0.001 0.000 0.218 35 A C 2.037 179.515 177.584 -0.177 0.000 1.181 35 A CA 1.910 53.873 52.037 -0.124 0.000 0.627 35 A CB -0.693 18.265 19.000 -0.071 0.000 0.818 35 A HN 0.488 nan 8.150 nan 0.000 0.445 36 E N -0.181 119.910 120.200 -0.181 0.000 2.058 36 E HA -0.154 4.197 4.350 0.001 0.000 0.194 36 E C 1.771 177.997 176.600 -0.624 0.000 0.997 36 E CA 1.728 57.990 56.400 -0.231 0.000 0.801 36 E CB -0.264 29.379 29.700 -0.095 0.000 0.746 36 E HN 0.274 nan 8.360 nan 0.000 0.450 37 V N 1.064 120.434 119.914 -0.908 0.000 2.295 37 V HA -0.271 3.849 4.120 0.001 0.000 0.246 37 V C 2.497 177.981 176.094 -1.016 0.000 1.049 37 V CA 1.824 63.188 62.300 -1.560 0.000 1.024 37 V CB -0.532 30.756 31.823 -0.891 0.000 0.648 37 V HN 0.349 nan 8.190 nan 0.000 0.447 38 L N 0.128 121.042 121.223 -0.516 0.000 2.083 38 L HA -0.163 4.177 4.340 0.001 0.000 0.209 38 L C 2.706 179.439 176.870 -0.228 0.000 1.083 38 L CA 1.518 56.176 54.840 -0.303 0.000 0.752 38 L CB -0.805 41.140 42.059 -0.190 0.000 0.899 38 L HN 0.360 nan 8.230 nan 0.000 0.433 39 A N 0.464 123.152 122.820 -0.220 0.000 1.898 39 A HA -0.222 4.098 4.320 0.001 0.000 0.216 39 A C 1.971 179.567 177.584 0.021 0.000 1.181 39 A CA 1.676 53.665 52.037 -0.080 0.000 0.620 39 A CB -0.943 18.029 19.000 -0.047 0.000 0.819 39 A HN 0.699 nan 8.150 nan 0.000 0.442 40 W N 0.595 121.874 121.300 -0.035 0.000 2.436 40 W HA 0.045 4.706 4.660 0.000 0.000 0.284 40 W C 1.261 177.768 176.519 -0.021 0.000 1.225 40 W CA 0.962 58.286 57.345 -0.035 0.000 1.271 40 W CB -0.740 28.686 29.460 -0.056 0.000 1.114 40 W HN 0.385 nan 8.180 nan 0.000 0.559 41 E N 0.276 120.564 120.200 0.145 0.000 2.268 41 E HA -0.206 4.145 4.350 0.001 0.000 0.195 41 E C 0.989 177.639 176.600 0.083 0.000 0.995 41 E CA 1.124 57.603 56.400 0.131 0.000 0.836 41 E CB -0.353 29.341 29.700 -0.010 0.000 0.763 41 E HN 0.252 nan 8.360 nan 0.000 0.491 42 N N -0.394 118.335 118.700 0.049 0.000 2.276 42 N HA 0.106 4.847 4.740 0.001 0.000 0.212 42 N C -0.144 175.401 175.510 0.058 0.000 1.127 42 N CA 0.610 53.685 53.050 0.043 0.000 0.834 42 N CB 0.453 38.947 38.487 0.012 0.000 1.014 42 N HN 0.094 nan 8.380 nan 0.000 0.491 43 A N -0.340 122.533 122.820 0.089 0.000 2.847 43 A HA -0.269 4.051 4.320 0.001 0.000 0.263 43 A C 1.272 178.894 177.584 0.063 0.000 1.391 43 A CA 1.547 53.631 52.037 0.080 0.000 0.866 43 A CB -2.214 16.822 19.000 0.060 0.000 1.057 43 A HN 0.619 nan 8.150 nan 0.000 0.673 44 E N -0.447 119.791 120.200 0.063 0.000 2.216 44 E HA 0.085 4.435 4.350 0.001 0.000 0.192 44 E C 1.082 177.717 176.600 0.059 0.000 0.988 44 E CA 1.183 57.612 56.400 0.048 0.000 0.834 44 E CB 0.049 29.768 29.700 0.032 0.000 0.772 44 E HN 1.057 nan 8.360 nan 0.000 0.479 45 T N -2.567 112.043 114.554 0.093 0.000 2.841 45 T HA 0.312 4.663 4.350 0.001 0.000 0.296 45 T C -0.835 173.931 174.700 0.109 0.000 1.166 45 T CA -1.067 61.091 62.100 0.097 0.000 1.007 45 T CB 1.927 70.871 68.868 0.126 0.000 1.253 45 T HN -0.091 nan 8.240 nan 0.000 0.511 46 Q N 0.458 120.288 119.800 0.051 0.000 2.243 46 Q HA 0.620 4.961 4.340 0.001 0.000 0.252 46 Q C -0.269 175.654 176.000 -0.127 0.000 0.909 46 Q CA -0.925 54.863 55.803 -0.025 0.000 0.922 46 Q CB 1.162 29.872 28.738 -0.046 0.000 1.215 46 Q HN 1.000 nan 8.270 nan 0.000 0.427 47 A N 5.576 128.164 122.820 -0.388 0.000 2.488 47 A HA 0.369 4.689 4.320 0.001 0.000 0.249 47 A C -2.278 174.962 177.584 -0.573 0.000 1.083 47 A CA -1.133 50.322 52.037 -0.970 0.000 0.768 47 A CB -0.179 17.893 19.000 -1.547 0.000 1.017 47 A HN 0.597 nan 8.150 nan 0.000 0.496 48 P HA 0.094 nan 4.420 nan 0.000 0.269 48 P C 0.735 177.907 177.300 -0.214 0.000 1.209 48 P CA -0.099 62.855 63.100 -0.243 0.000 0.776 48 P CB 0.683 32.315 31.700 -0.114 0.000 0.876 49 E N 2.206 122.333 120.200 -0.121 0.000 2.097 49 E HA -0.213 4.137 4.350 0.001 0.000 0.196 49 E C 1.486 178.046 176.600 -0.067 0.000 1.000 49 E CA 1.602 57.947 56.400 -0.092 0.000 0.804 49 E CB -0.945 28.723 29.700 -0.053 0.000 0.740 49 E HN 0.257 nan 8.360 nan 0.000 0.454 50 L N -0.060 121.146 121.223 -0.028 0.000 2.083 50 L HA 0.021 4.361 4.340 0.001 0.000 0.209 50 L C 2.172 179.051 176.870 0.015 0.000 1.083 50 L CA 1.997 56.842 54.840 0.008 0.000 0.752 50 L CB -1.079 41.005 42.059 0.042 0.000 0.899 50 L HN 0.233 nan 8.230 nan 0.000 0.433 51 A N -1.393 121.424 122.820 -0.005 0.000 1.898 51 A HA -0.224 4.096 4.320 0.001 0.000 0.216 51 A C 2.147 179.687 177.584 -0.073 0.000 1.181 51 A CA 1.510 53.542 52.037 -0.009 0.000 0.620 51 A CB -0.445 18.465 19.000 -0.149 0.000 0.819 51 A HN 0.581 nan 8.150 nan 0.000 0.442 52 Q N -0.700 119.003 119.800 -0.162 0.000 2.061 52 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 52 Q C 2.179 178.151 176.000 -0.046 0.000 0.984 52 Q CA 1.813 57.540 55.803 -0.126 0.000 0.846 52 Q CB -0.213 28.435 28.738 -0.150 0.000 0.902 52 Q HN 0.541 nan 8.270 nan 0.000 0.421 53 K N 1.457 121.837 120.400 -0.034 0.000 2.057 53 K HA -0.197 4.123 4.320 0.001 0.000 0.207 53 K C 1.861 178.470 176.600 0.015 0.000 1.049 53 K CA 1.486 57.769 56.287 -0.007 0.000 0.931 53 K CB -0.097 32.400 32.500 -0.005 0.000 0.714 53 K HN -0.102 nan 8.250 nan 0.000 0.440 54 K N 0.510 120.926 120.400 0.027 0.000 2.020 54 K HA -0.089 4.231 4.320 0.001 0.000 0.212 54 K C 1.885 178.519 176.600 0.055 0.000 1.050 54 K CA 1.826 58.142 56.287 0.048 0.000 0.929 54 K CB -0.402 32.139 32.500 0.069 0.000 0.714 54 K HN 0.214 nan 8.250 nan 0.000 0.443 55 L N 0.059 121.315 121.223 0.055 0.000 2.056 55 L HA -0.144 4.197 4.340 0.001 0.000 0.207 55 L C 2.421 179.320 176.870 0.048 0.000 1.078 55 L CA 1.113 55.990 54.840 0.061 0.000 0.749 55 L CB -0.502 41.599 42.059 0.070 0.000 0.901 55 L HN 0.196 nan 8.230 nan 0.000 0.433 56 L N -0.336 120.907 121.223 0.032 0.000 2.046 56 L HA -0.233 4.107 4.340 0.001 0.000 0.208 56 L C 2.259 179.149 176.870 0.033 0.000 1.077 56 L CA 1.119 55.975 54.840 0.028 0.000 0.747 56 L CB -0.571 41.496 42.059 0.013 0.000 0.896 56 L HN 0.257 nan 8.230 nan 0.000 0.432 57 D N 0.174 120.594 120.400 0.034 0.000 2.117 57 D HA -0.153 4.488 4.640 0.001 0.000 0.197 57 D C 2.275 178.607 176.300 0.053 0.000 0.987 57 D CA 1.223 55.247 54.000 0.039 0.000 0.829 57 D CB -0.113 40.709 40.800 0.037 0.000 0.961 57 D HN 0.272 nan 8.370 nan 0.000 0.460 58 I N 0.754 121.361 120.570 0.062 0.000 2.163 58 I HA -0.276 3.895 4.170 0.001 0.000 0.243 58 I C 2.083 178.242 176.117 0.070 0.000 1.085 58 I CA 1.202 62.548 61.300 0.076 0.000 1.347 58 I CB -0.127 37.922 38.000 0.082 0.000 1.044 58 I HN -0.087 nan 8.210 nan 0.000 0.408 59 D N 0.785 121.220 120.400 0.058 0.000 2.144 59 D HA -0.198 4.442 4.640 0.001 0.000 0.199 59 D C 1.744 178.071 176.300 0.045 0.000 0.984 59 D CA 1.278 55.308 54.000 0.051 0.000 0.834 59 D CB -0.096 40.732 40.800 0.046 0.000 0.955 59 D HN 0.216 nan 8.370 nan 0.000 0.465 60 D N -0.434 119.991 120.400 0.042 0.000 2.117 60 D HA -0.085 4.555 4.640 0.001 0.000 0.198 60 D C 2.227 178.553 176.300 0.044 0.000 0.982 60 D CA 0.475 54.497 54.000 0.036 0.000 0.828 60 D CB -0.184 40.634 40.800 0.031 0.000 0.967 60 D HN 0.339 nan 8.370 nan 0.000 0.464 61 I N 0.539 121.144 120.570 0.059 0.000 2.226 61 I HA -0.219 3.951 4.170 0.001 0.000 0.245 61 I C 2.323 178.493 176.117 0.087 0.000 1.100 61 I CA 0.695 62.042 61.300 0.079 0.000 1.374 61 I CB -0.083 37.978 38.000 0.103 0.000 1.057 61 I HN -0.032 nan 8.210 nan 0.000 0.413 62 I N 0.369 120.985 120.570 0.077 0.000 2.179 62 I HA -0.290 3.880 4.170 0.001 0.000 0.242 62 I C 2.577 178.710 176.117 0.026 0.000 1.088 62 I CA 1.358 62.690 61.300 0.054 0.000 1.357 62 I CB -0.318 37.708 38.000 0.042 0.000 1.051 62 I HN 0.202 nan 8.210 nan 0.000 0.409 63 E N 0.960 121.175 120.200 0.025 0.000 2.077 63 E HA -0.271 4.079 4.350 0.001 0.000 0.193 63 E C 2.201 178.806 176.600 0.010 0.000 0.989 63 E CA 1.507 57.913 56.400 0.010 0.000 0.800 63 E CB -0.215 29.493 29.700 0.013 0.000 0.746 63 E HN 0.333 nan 8.360 nan 0.000 0.452 64 M N -0.074 119.541 119.600 0.025 0.000 2.159 64 M HA -0.232 4.248 4.480 0.001 0.000 0.263 64 M C 2.321 178.642 176.300 0.035 0.000 1.063 64 M CA 1.767 57.084 55.300 0.028 0.000 1.110 64 M CB -0.039 32.583 32.600 0.036 0.000 1.374 64 M HN 0.160 nan 8.290 nan 0.000 0.411 65 Q N -0.508 119.324 119.800 0.053 0.000 2.119 65 Q HA -0.144 4.196 4.340 0.001 0.000 0.201 65 Q C 1.735 177.743 176.000 0.015 0.000 0.972 65 Q CA 1.750 57.595 55.803 0.070 0.000 0.847 65 Q CB 0.039 28.843 28.738 0.109 0.000 0.903 65 Q HN 0.475 nan 8.270 nan 0.000 0.433 66 V N 1.002 120.901 119.914 -0.025 0.000 2.261 66 V HA -0.286 3.834 4.120 0.001 0.000 0.246 66 V C 2.334 178.395 176.094 -0.055 0.000 1.047 66 V CA 1.590 63.846 62.300 -0.072 0.000 1.015 66 V CB -0.538 31.234 31.823 -0.085 0.000 0.642 66 V HN 0.408 nan 8.190 nan 0.000 0.446 67 L N 0.133 121.338 121.223 -0.030 0.000 2.017 67 L HA -0.169 4.171 4.340 0.001 0.000 0.208 67 L C 2.493 179.354 176.870 -0.015 0.000 1.073 67 L CA 1.639 56.464 54.840 -0.025 0.000 0.745 67 L CB -0.826 41.225 42.059 -0.014 0.000 0.894 67 L HN 0.387 nan 8.230 nan 0.000 0.432 68 N N -0.498 118.203 118.700 0.003 0.000 2.188 68 N HA -0.125 4.615 4.740 0.001 0.000 0.184 68 N C 1.843 177.363 175.510 0.017 0.000 1.018 68 N CA 1.748 54.807 53.050 0.015 0.000 0.858 68 N CB -0.504 38.003 38.487 0.033 0.000 0.989 68 N HN 0.278 nan 8.380 nan 0.000 0.426 69 T N 0.327 114.895 114.554 0.023 0.000 2.777 69 T HA -0.070 4.280 4.350 0.001 0.000 0.266 69 T C 1.898 176.586 174.700 -0.020 0.000 1.040 69 T CA 1.577 63.697 62.100 0.033 0.000 1.141 69 T CB -0.503 68.403 68.868 0.063 0.000 0.868 69 T HN 0.294 nan 8.240 nan 0.000 0.444 70 T N 2.033 116.557 114.554 -0.050 0.000 2.777 70 T HA -0.100 4.251 4.350 0.001 0.000 0.266 70 T C 1.689 176.352 174.700 -0.062 0.000 1.040 70 T CA 1.113 63.170 62.100 -0.071 0.000 1.141 70 T CB -0.412 68.409 68.868 -0.079 0.000 0.868 70 T HN 0.307 nan 8.240 nan 0.000 0.444 71 D N 0.948 121.323 120.400 -0.042 0.000 2.144 71 D HA -0.023 4.618 4.640 0.001 0.000 0.199 71 D C 2.359 178.634 176.300 -0.043 0.000 0.984 71 D CA 1.103 55.083 54.000 -0.034 0.000 0.834 71 D CB -0.653 40.135 40.800 -0.019 0.000 0.955 71 D HN 0.483 nan 8.370 nan 0.000 0.465 72 G N 0.702 109.478 108.800 -0.040 0.000 2.402 72 G HA2 -0.184 3.776 3.960 0.001 0.000 0.216 72 G HA3 -0.184 3.776 3.960 0.001 0.000 0.216 72 G C 1.817 176.651 174.900 -0.111 0.000 1.162 72 G CA 0.185 45.258 45.100 -0.045 0.000 0.777 72 G HN 0.252 nan 8.290 nan 0.000 0.539 73 I N 0.404 120.879 120.570 -0.157 0.000 2.226 73 I HA -0.143 4.028 4.170 0.001 0.000 0.245 73 I C 2.648 178.519 176.117 -0.410 0.000 1.100 73 I CA 1.463 62.555 61.300 -0.347 0.000 1.374 73 I CB -0.170 37.649 38.000 -0.301 0.000 1.057 73 I HN 0.290 nan 8.210 nan 0.000 0.413 74 E N 1.193 121.281 120.200 -0.188 0.000 2.085 74 E HA -0.286 4.064 4.350 0.001 0.000 0.194 74 E C 2.252 178.829 176.600 -0.038 0.000 0.994 74 E CA 1.503 57.858 56.400 -0.076 0.000 0.801 74 E CB -0.057 29.629 29.700 -0.022 0.000 0.743 74 E HN 0.502 nan 8.360 nan 0.000 0.453 75 A N 1.004 123.794 122.820 -0.051 0.000 1.902 75 A HA -0.171 4.149 4.320 0.001 0.000 0.217 75 A C 2.155 179.735 177.584 -0.006 0.000 1.181 75 A CA 1.340 53.368 52.037 -0.015 0.000 0.623 75 A CB -0.739 18.252 19.000 -0.016 0.000 0.818 75 A HN 0.398 nan 8.150 nan 0.000 0.443 76 L N -1.347 119.828 121.223 -0.079 0.000 2.043 76 L HA -0.136 4.204 4.340 0.001 0.000 0.212 76 L C 1.734 178.690 176.870 0.143 0.000 1.075 76 L CA 1.996 56.805 54.840 -0.052 0.000 0.752 76 L CB -0.650 41.268 42.059 -0.235 0.000 0.891 76 L HN 0.351 nan 8.230 nan 0.000 0.432 77 F N -0.484 119.478 119.950 0.021 0.000 2.811 77 F HA 0.087 4.614 4.527 0.001 0.000 0.301 77 F C 1.965 177.773 175.800 0.013 0.000 1.151 77 F CA 0.074 58.084 58.000 0.017 0.000 1.412 77 F CB -0.835 38.174 39.000 0.015 0.000 1.113 77 F HN 0.109 nan 8.300 nan 0.000 0.579 78 K N 0.247 120.753 120.400 0.178 0.000 2.365 78 K HA 0.010 4.330 4.320 0.001 0.000 0.197 78 K C 1.595 178.249 176.600 0.090 0.000 1.042 78 K CA 0.548 56.898 56.287 0.105 0.000 0.987 78 K CB 0.148 32.688 32.500 0.067 0.000 0.779 78 K HN 0.290 nan 8.250 nan 0.000 0.484 79 K N 0.609 121.075 120.400 0.111 0.000 2.399 79 K HA 0.039 4.359 4.320 0.001 0.000 0.196 79 K C 0.381 177.036 176.600 0.091 0.000 1.117 79 K CA 0.249 56.588 56.287 0.085 0.000 0.965 79 K CB 0.955 33.499 32.500 0.073 0.000 0.983 79 K HN 0.265 nan 8.250 nan 0.000 0.531 80 E N 1.052 121.335 120.200 0.137 0.000 2.429 80 E HA 0.354 4.704 4.350 0.001 0.000 0.276 80 E C -2.965 173.667 176.600 0.054 0.000 0.953 80 E CA -2.499 53.962 56.400 0.103 0.000 0.787 80 E CB 1.708 31.481 29.700 0.123 0.000 1.307 80 E HN -0.257 nan 8.360 nan 0.000 0.458 81 P HA 0.002 nan 4.420 nan 0.000 0.268 81 P C -0.596 176.379 177.300 -0.542 0.000 1.204 81 P CA -0.122 62.866 63.100 -0.188 0.000 0.768 81 P CB 0.692 32.311 31.700 -0.135 0.000 0.842 82 K N 3.729 123.668 120.400 -0.767 0.000 2.524 82 K HA -0.028 4.292 4.320 0.001 0.000 0.279 82 K C 0.591 176.703 176.600 -0.812 0.000 0.993 82 K CA 0.319 55.779 56.287 -1.378 0.000 1.030 82 K CB 0.282 32.431 32.500 -0.584 0.000 0.891 82 K HN 0.589 nan 8.250 nan 0.000 0.488 83 R N 2.290 122.329 120.500 -0.769 0.000 2.781 83 R HA 0.181 4.521 4.340 0.001 0.000 0.269 83 R C -1.109 175.238 176.300 0.078 0.000 1.025 83 R CA -1.011 54.974 56.100 -0.192 0.000 0.914 83 R CB 0.554 30.792 30.300 -0.102 0.000 1.236 83 R HN 0.731 nan 8.270 nan 0.000 0.465 84 H N 1.956 121.025 119.070 -0.002 0.000 2.899 84 H HA 0.234 4.791 4.556 0.001 0.000 0.303 84 H C -0.778 174.594 175.328 0.073 0.000 1.042 84 H CA -0.264 55.807 56.048 0.038 0.000 1.479 84 H CB 0.671 30.436 29.762 0.004 0.000 1.493 84 H HN 0.288 nan 8.280 nan 0.000 0.534 85 L N 4.358 125.721 121.223 0.232 0.000 2.344 85 L HA 0.519 4.859 4.340 0.001 0.000 0.272 85 L C 0.111 176.988 176.870 0.011 0.000 1.035 85 L CA -0.884 54.023 54.840 0.112 0.000 0.807 85 L CB 1.672 43.847 42.059 0.193 0.000 1.237 85 L HN 0.664 nan 8.230 nan 0.000 0.442 86 A N 2.082 124.880 122.820 -0.037 0.000 2.312 86 A HA 0.674 4.995 4.320 0.001 0.000 0.328 86 A C -1.292 176.344 177.584 0.087 0.000 1.158 86 A CA -0.256 51.762 52.037 -0.032 0.000 0.821 86 A CB 0.863 19.776 19.000 -0.146 0.000 1.170 86 A HN 0.539 nan 8.150 nan 0.000 0.490 87 F N 2.383 122.309 119.950 -0.040 0.000 2.536 87 F HA 0.498 5.026 4.527 0.000 0.000 0.322 87 F C -0.495 175.293 175.800 -0.020 0.000 1.144 87 F CA -0.589 57.404 58.000 -0.011 0.000 0.924 87 F CB 1.692 40.692 39.000 -0.000 0.000 1.181 87 F HN 0.381 nan 8.300 nan 0.000 0.438 88 V N 6.809 126.488 119.914 -0.391 0.000 2.555 88 V HA 0.422 4.542 4.120 0.001 0.000 0.286 88 V C -0.070 175.875 176.094 -0.248 0.000 1.044 88 V CA -0.063 62.039 62.300 -0.330 0.000 1.026 88 V CB 0.859 32.423 31.823 -0.431 0.000 0.981 88 V HN 0.653 nan 8.190 nan 0.000 0.480 89 V N 2.842 122.596 119.914 -0.267 0.000 3.155 89 V HA 0.696 4.816 4.120 0.001 0.000 0.313 89 V C -1.494 174.246 176.094 -0.589 0.000 1.162 89 V CA -1.107 61.096 62.300 -0.161 0.000 1.048 89 V CB 2.174 34.106 31.823 0.182 0.000 1.092 89 V HN 0.590 nan 8.190 nan 0.000 0.447 90 Y N 0.869 121.213 120.300 0.073 0.000 2.338 90 Y HA 0.573 5.123 4.550 0.001 0.000 0.328 90 Y C -1.924 174.005 175.900 0.049 0.000 0.965 90 Y CA -2.017 56.111 58.100 0.046 0.000 1.208 90 Y CB 2.222 40.754 38.460 0.120 0.000 1.132 90 Y HN 0.457 nan 8.280 nan 0.000 0.469 91 P HA -0.054 nan 4.420 nan 0.000 0.225 91 P C 0.266 177.617 177.300 0.084 0.000 1.156 91 P CA 1.028 64.174 63.100 0.076 0.000 0.787 91 P CB 0.457 32.187 31.700 0.050 0.000 0.802 92 T N -5.043 109.584 114.554 0.121 0.000 2.916 92 T HA 0.352 4.702 4.350 0.001 0.000 0.292 92 T C 0.906 175.689 174.700 0.138 0.000 1.055 92 T CA -0.605 61.556 62.100 0.102 0.000 1.009 92 T CB 2.252 71.173 68.868 0.088 0.000 1.118 92 T HN -0.276 nan 8.240 nan 0.000 0.497 93 Q N 1.374 121.238 119.800 0.106 0.000 2.096 93 Q HA -0.036 4.304 4.340 0.001 0.000 0.204 93 Q C 2.339 178.432 176.000 0.156 0.000 0.982 93 Q CA 2.682 58.568 55.803 0.139 0.000 0.850 93 Q CB -1.077 27.717 28.738 0.093 0.000 0.901 93 Q HN 0.929 nan 8.270 nan 0.000 0.422 94 A N 0.111 122.996 122.820 0.107 0.000 1.883 94 A HA -0.175 4.145 4.320 0.001 0.000 0.217 94 A C 2.172 179.815 177.584 0.099 0.000 1.186 94 A CA 1.709 53.794 52.037 0.080 0.000 0.624 94 A CB -0.812 18.224 19.000 0.060 0.000 0.822 94 A HN 0.489 nan 8.150 nan 0.000 0.444 95 I N -2.148 118.518 120.570 0.161 0.000 2.252 95 I HA -0.233 3.937 4.170 0.001 0.000 0.245 95 I C 2.465 178.740 176.117 0.263 0.000 1.102 95 I CA 1.593 63.046 61.300 0.254 0.000 1.385 95 I CB -0.406 37.757 38.000 0.271 0.000 1.064 95 I HN 0.536 nan 8.210 nan 0.000 0.414 96 Y N 1.838 122.177 120.300 0.065 0.000 2.128 96 Y HA -0.307 4.243 4.550 0.001 0.000 0.284 96 Y C 2.665 178.447 175.900 -0.195 0.000 1.154 96 Y CA 2.184 60.189 58.100 -0.159 0.000 1.149 96 Y CB -0.752 37.665 38.460 -0.071 0.000 0.976 96 Y HN 0.058 nan 8.280 nan 0.000 0.505 97 T N 0.432 114.912 114.554 -0.124 0.000 2.746 97 T HA -0.272 4.079 4.350 0.001 0.000 0.267 97 T C 1.820 176.377 174.700 -0.237 0.000 1.039 97 T CA 1.693 63.672 62.100 -0.202 0.000 1.142 97 T CB -0.357 68.480 68.868 -0.051 0.000 0.866 97 T HN 0.488 nan 8.240 nan 0.000 0.444 98 Q N -0.492 119.195 119.800 -0.189 0.000 2.096 98 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 98 Q C 1.384 177.092 176.000 -0.488 0.000 0.982 98 Q CA 1.696 57.303 55.803 -0.326 0.000 0.850 98 Q CB -0.100 28.430 28.738 -0.346 0.000 0.901 98 Q HN 0.644 nan 8.270 nan 0.000 0.422 99 Y N -0.907 119.234 120.300 -0.265 0.000 2.449 99 Y HA 0.222 4.773 4.550 0.000 0.000 0.254 99 Y C 0.211 175.870 175.900 -0.401 0.000 1.140 99 Y CA 0.005 57.934 58.100 -0.285 0.000 1.272 99 Y CB 0.871 39.185 38.460 -0.244 0.000 1.114 99 Y HN 0.073 nan 8.280 nan 0.000 0.525 100 N N 0.714 119.163 118.700 -0.419 0.000 2.642 100 N HA 0.138 4.879 4.740 0.001 0.000 0.308 100 N C -2.361 172.999 175.510 -0.249 0.000 1.914 100 N CA -0.755 52.059 53.050 -0.393 0.000 0.893 100 N CB 0.734 38.693 38.487 -0.879 0.000 1.322 100 N HN 0.132 nan 8.380 nan 0.000 0.490 101 P HA -0.170 nan 4.420 nan 0.000 0.219 101 P C 1.195 178.446 177.300 -0.082 0.000 1.146 101 P CA 1.369 64.395 63.100 -0.125 0.000 0.808 101 P CB 0.372 32.010 31.700 -0.103 0.000 0.779 102 E N -0.555 119.603 120.200 -0.069 0.000 2.435 102 E HA -0.077 4.273 4.350 0.001 0.000 0.195 102 E C 1.263 177.739 176.600 -0.207 0.000 1.029 102 E CA 0.530 56.849 56.400 -0.135 0.000 0.865 102 E CB -0.801 28.790 29.700 -0.182 0.000 0.833 102 E HN 0.253 nan 8.360 nan 0.000 0.510 103 F N 0.823 120.725 119.950 -0.080 0.000 2.714 103 F HA 0.251 4.779 4.527 0.000 0.000 0.294 103 F C 2.141 177.956 175.800 0.025 0.000 1.120 103 F CA 0.046 58.049 58.000 0.006 0.000 1.398 103 F CB 0.089 39.114 39.000 0.042 0.000 1.120 103 F HN -0.102 nan 8.300 nan 0.000 0.589 104 L N -0.349 120.937 121.223 0.104 0.000 2.131 104 L HA -0.202 4.138 4.340 0.001 0.000 0.210 104 L C 2.541 179.472 176.870 0.101 0.000 1.092 104 L CA 1.593 56.487 54.840 0.091 0.000 0.759 104 L CB -0.952 41.107 42.059 -0.000 0.000 0.903 104 L HN 0.216 nan 8.230 nan 0.000 0.435 105 S N -1.140 114.598 115.700 0.062 0.000 2.453 105 S HA -0.100 4.370 4.470 0.001 0.000 0.231 105 S C 1.976 176.621 174.600 0.075 0.000 1.005 105 S CA 0.896 59.127 58.200 0.052 0.000 0.949 105 S CB -0.142 63.070 63.200 0.020 0.000 0.774 105 S HN 0.545 nan 8.310 nan 0.000 0.510 106 S N 0.919 116.684 115.700 0.108 0.000 2.566 106 S HA 0.386 4.857 4.470 0.001 0.000 0.234 106 S C 0.527 175.238 174.600 0.185 0.000 1.075 106 S CA -0.463 57.813 58.200 0.126 0.000 0.926 106 S CB -0.433 62.831 63.200 0.107 0.000 0.811 106 S HN 0.425 nan 8.310 nan 0.000 0.518 107 L N 2.457 123.846 121.223 0.277 0.000 2.445 107 L HA 0.465 4.805 4.340 0.001 0.000 0.252 107 L C -2.437 174.637 176.870 0.340 0.000 1.105 107 L CA -1.858 53.168 54.840 0.309 0.000 0.943 107 L CB 1.761 44.073 42.059 0.423 0.000 1.277 107 L HN 0.081 nan 8.230 nan 0.000 0.465 108 P HA -0.021 nan 4.420 nan 0.000 0.223 108 P C 0.096 177.564 177.300 0.279 0.000 1.151 108 P CA 1.030 64.271 63.100 0.235 0.000 0.787 108 P CB 0.395 32.180 31.700 0.142 0.000 0.788 109 L N -1.685 119.637 121.223 0.164 0.000 2.346 109 L HA 0.305 4.645 4.340 0.001 0.000 0.276 109 L C 1.792 178.486 176.870 -0.294 0.000 1.006 109 L CA -0.451 54.400 54.840 0.018 0.000 0.817 109 L CB 1.554 43.623 42.059 0.015 0.000 1.272 109 L HN -0.281 nan 8.230 nan 0.000 0.421 110 T N 0.386 114.630 114.554 -0.517 0.000 2.803 110 T HA -0.170 4.180 4.350 0.001 0.000 0.269 110 T C 1.397 175.899 174.700 -0.330 0.000 1.052 110 T CA 1.915 63.502 62.100 -0.855 0.000 1.136 110 T CB 0.088 68.690 68.868 -0.444 0.000 0.864 110 T HN 0.623 nan 8.240 nan 0.000 0.467 111 E N 0.745 120.852 120.200 -0.156 0.000 2.171 111 E HA -0.071 4.279 4.350 0.001 0.000 0.197 111 E C 2.067 178.650 176.600 -0.028 0.000 0.997 111 E CA 0.952 57.316 56.400 -0.060 0.000 0.810 111 E CB -0.319 29.360 29.700 -0.035 0.000 0.738 111 E HN 0.517 nan 8.360 nan 0.000 0.467 112 L N -0.937 120.267 121.223 -0.032 0.000 2.072 112 L HA -0.143 4.198 4.340 0.001 0.000 0.205 112 L C 2.213 179.114 176.870 0.050 0.000 1.079 112 L CA 1.117 55.974 54.840 0.028 0.000 0.752 112 L CB -0.414 41.687 42.059 0.070 0.000 0.906 112 L HN 0.178 nan 8.230 nan 0.000 0.436 113 Y N 1.273 121.509 120.300 -0.107 0.000 2.242 113 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 113 Y C 2.545 178.468 175.900 0.037 0.000 1.137 113 Y CA 1.457 59.536 58.100 -0.034 0.000 1.181 113 Y CB -0.063 38.349 38.460 -0.081 0.000 0.989 113 Y HN 0.222 nan 8.280 nan 0.000 0.527 114 N N -0.696 118.085 118.700 0.136 0.000 2.104 114 N HA -0.163 4.577 4.740 0.001 0.000 0.190 114 N C 1.748 177.300 175.510 0.070 0.000 1.024 114 N CA 1.987 55.104 53.050 0.111 0.000 0.853 114 N CB -0.802 37.730 38.487 0.074 0.000 1.008 114 N HN 0.339 nan 8.380 nan 0.000 0.424 115 T N 1.169 115.751 114.554 0.046 0.000 2.708 115 T HA -0.083 4.267 4.350 0.001 0.000 0.266 115 T C 1.999 176.720 174.700 0.035 0.000 1.037 115 T CA 1.476 63.619 62.100 0.071 0.000 1.146 115 T CB -0.411 68.488 68.868 0.051 0.000 0.865 115 T HN 0.351 nan 8.240 nan 0.000 0.435 116 A N 1.595 124.378 122.820 -0.062 0.000 1.883 116 A HA 0.066 4.386 4.320 0.001 0.000 0.217 116 A C 2.673 180.093 177.584 -0.273 0.000 1.186 116 A CA 2.048 53.989 52.037 -0.160 0.000 0.624 116 A CB -1.243 17.619 19.000 -0.230 0.000 0.822 116 A HN 0.520 nan 8.150 nan 0.000 0.444 117 A N -1.065 121.576 122.820 -0.299 0.000 1.865 117 A HA -0.228 4.093 4.320 0.001 0.000 0.217 117 A C 2.159 179.586 177.584 -0.262 0.000 1.191 117 A CA 1.560 53.339 52.037 -0.430 0.000 0.623 117 A CB -1.086 17.863 19.000 -0.086 0.000 0.826 117 A HN 0.898 nan 8.150 nan 0.000 0.444 118 W N 0.892 122.075 121.300 -0.195 0.000 2.335 118 W HA -0.209 4.452 4.660 0.001 0.000 0.311 118 W C 2.196 178.628 176.519 -0.145 0.000 1.213 118 W CA 1.903 59.166 57.345 -0.137 0.000 1.274 118 W CB -0.297 29.116 29.460 -0.079 0.000 1.148 118 W HN 0.339 nan 8.180 nan 0.000 0.498 119 R N -0.010 120.330 120.500 -0.267 0.000 2.096 119 R HA -0.161 4.179 4.340 0.001 0.000 0.235 119 R C 2.234 178.305 176.300 -0.383 0.000 1.127 119 R CA 1.840 57.739 56.100 -0.335 0.000 0.968 119 R CB -0.627 29.593 30.300 -0.132 0.000 0.861 119 R HN 0.282 nan 8.270 nan 0.000 0.440 120 I N 0.988 121.323 120.570 -0.391 0.000 2.179 120 I HA -0.303 3.867 4.170 0.001 0.000 0.242 120 I C 2.628 178.505 176.117 -0.399 0.000 1.088 120 I CA 1.294 62.355 61.300 -0.398 0.000 1.357 120 I CB -0.259 37.406 38.000 -0.557 0.000 1.051 120 I HN 0.127 nan 8.210 nan 0.000 0.409 121 K N 1.478 121.598 120.400 -0.466 0.000 2.044 121 K HA -0.299 4.022 4.320 0.001 0.000 0.210 121 K C 2.232 178.556 176.600 -0.459 0.000 1.049 121 K CA 1.977 58.017 56.287 -0.412 0.000 0.927 121 K CB -0.109 32.144 32.500 -0.412 0.000 0.713 121 K HN 0.133 nan 8.250 nan 0.000 0.443 122 K N 0.414 120.415 120.400 -0.666 0.000 2.025 122 K HA -0.207 4.114 4.320 0.001 0.000 0.207 122 K C 2.076 178.486 176.600 -0.316 0.000 1.049 122 K CA 1.808 57.756 56.287 -0.566 0.000 0.933 122 K CB -0.058 32.016 32.500 -0.710 0.000 0.714 122 K HN 0.088 nan 8.250 nan 0.000 0.438 123 E N 0.430 120.461 120.200 -0.281 0.000 2.072 123 E HA -0.153 4.198 4.350 0.001 0.000 0.191 123 E C 1.834 178.349 176.600 -0.142 0.000 0.985 123 E CA 1.576 57.869 56.400 -0.179 0.000 0.801 123 E CB -0.365 29.238 29.700 -0.161 0.000 0.750 123 E HN 0.386 nan 8.360 nan 0.000 0.452 124 C N 0.479 119.686 119.300 -0.155 0.000 2.413 124 C HA -0.099 4.361 4.460 0.001 0.000 0.276 124 C C 2.512 177.455 174.990 -0.078 0.000 1.248 124 C CA 1.212 60.170 59.018 -0.101 0.000 1.742 124 C CB -0.754 26.929 27.740 -0.094 0.000 2.017 124 C HN 0.382 nan 8.230 nan 0.000 0.481 125 K N 0.854 121.186 120.400 -0.113 0.000 2.062 125 K HA 0.010 4.330 4.320 0.001 0.000 0.205 125 K C 1.775 178.332 176.600 -0.072 0.000 1.051 125 K CA 1.488 57.721 56.287 -0.090 0.000 0.941 125 K CB -0.480 31.950 32.500 -0.117 0.000 0.719 125 K HN 0.458 nan 8.250 nan 0.000 0.440 126 L N -0.503 120.669 121.223 -0.086 0.000 2.095 126 L HA -0.066 4.274 4.340 0.001 0.000 0.204 126 L C 2.074 178.916 176.870 -0.046 0.000 1.080 126 L CA 0.665 55.467 54.840 -0.063 0.000 0.759 126 L CB -0.185 41.832 42.059 -0.070 0.000 0.914 126 L HN -0.050 nan 8.230 nan 0.000 0.439 127 V N -0.748 119.136 119.914 -0.049 0.000 2.825 127 V HA -0.039 4.081 4.120 0.001 0.000 0.246 127 V C 1.799 177.883 176.094 -0.018 0.000 1.068 127 V CA 0.921 63.201 62.300 -0.033 0.000 1.088 127 V CB 0.256 32.056 31.823 -0.038 0.000 0.733 127 V HN 0.318 nan 8.190 nan 0.000 0.468 128 L N -1.030 120.185 121.223 -0.013 0.000 2.731 128 L HA 0.324 4.664 4.340 0.001 0.000 0.240 128 L C 0.629 177.515 176.870 0.027 0.000 1.120 128 L CA 0.145 54.995 54.840 0.016 0.000 0.913 128 L CB 0.014 42.093 42.059 0.032 0.000 1.213 128 L HN 0.274 nan 8.230 nan 0.000 0.515 129 E N 0.438 120.640 120.200 0.002 0.000 2.360 129 E HA -0.187 4.164 4.350 0.001 0.000 0.238 129 E C -0.488 176.122 176.600 0.017 0.000 1.186 129 E CA 0.015 56.414 56.400 -0.002 0.000 0.719 129 E CB -1.210 28.487 29.700 -0.005 0.000 1.236 129 E HN 0.143 nan 8.360 nan 0.000 0.386 130 V N 1.232 121.166 119.914 0.035 0.000 2.483 130 V HA 0.194 4.314 4.120 0.001 0.000 0.295 130 V C 0.283 176.404 176.094 0.045 0.000 1.035 130 V CA -0.646 61.709 62.300 0.091 0.000 0.896 130 V CB 1.878 33.809 31.823 0.178 0.000 0.986 130 V HN 0.098 nan 8.190 nan 0.000 0.447 131 D N 3.553 123.985 120.400 0.054 0.000 2.249 131 D HA 0.451 5.092 4.640 0.001 0.000 0.246 131 D C -0.630 175.766 176.300 0.159 0.000 1.114 131 D CA 0.060 54.063 54.000 0.006 0.000 0.854 131 D CB 2.111 42.805 40.800 -0.176 0.000 1.132 131 D HN 0.218 nan 8.370 nan 0.000 0.461 132 V N 1.902 121.880 119.914 0.107 0.000 2.531 132 V HA 0.314 4.434 4.120 0.001 0.000 0.301 132 V C 0.025 176.213 176.094 0.157 0.000 1.034 132 V CA -0.638 61.751 62.300 0.149 0.000 0.865 132 V CB 2.044 33.883 31.823 0.027 0.000 0.995 132 V HN 0.416 nan 8.190 nan 0.000 0.424 133 S N 5.193 121.025 115.700 0.220 0.000 2.454 133 S HA 0.661 5.131 4.470 0.001 0.000 0.306 133 S C -0.380 174.300 174.600 0.134 0.000 1.100 133 S CA -0.561 57.752 58.200 0.187 0.000 1.087 133 S CB 1.172 64.517 63.200 0.241 0.000 1.019 133 S HN 0.531 nan 8.310 nan 0.000 0.480 134 L N 4.135 125.440 121.223 0.137 0.000 2.319 134 L HA 0.439 4.779 4.340 0.001 0.000 0.280 134 L C -0.581 176.340 176.870 0.084 0.000 1.099 134 L CA -0.282 54.650 54.840 0.153 0.000 0.828 134 L CB 0.189 42.349 42.059 0.168 0.000 1.150 134 L HN 0.407 nan 8.230 nan 0.000 0.442 135 I N 3.182 123.783 120.570 0.052 0.000 2.439 135 I HA 0.233 4.404 4.170 0.001 0.000 0.285 135 I C -0.039 176.071 176.117 -0.012 0.000 1.021 135 I CA -0.545 60.747 61.300 -0.013 0.000 1.091 135 I CB 1.537 39.473 38.000 -0.107 0.000 1.242 135 I HN 0.618 nan 8.210 nan 0.000 0.439 136 N N 4.318 123.025 118.700 0.012 0.000 2.483 136 N HA 0.130 4.871 4.740 0.001 0.000 0.264 136 N C -0.219 175.304 175.510 0.021 0.000 1.197 136 N CA -0.517 52.520 53.050 -0.021 0.000 0.927 136 N CB 0.922 39.419 38.487 0.016 0.000 1.065 136 N HN 0.355 nan 8.380 nan 0.000 0.461 137 L N 3.383 124.489 121.223 -0.195 0.000 2.513 137 L HA 0.012 4.352 4.340 0.001 0.000 0.272 137 L C 0.124 176.853 176.870 -0.235 0.000 1.187 137 L CA 0.482 55.137 54.840 -0.307 0.000 0.895 137 L CB 0.061 41.777 42.059 -0.573 0.000 1.147 137 L HN 0.557 nan 8.230 nan 0.000 0.483 138 N N 4.110 122.583 118.700 -0.379 0.000 2.469 138 N HA 0.110 4.850 4.740 0.001 0.000 0.253 138 N C 0.753 176.060 175.510 -0.339 0.000 0.970 138 N CA -0.380 52.534 53.050 -0.227 0.000 0.940 138 N CB 1.558 40.027 38.487 -0.029 0.000 1.128 138 N HN 0.540 nan 8.380 nan 0.000 0.503 139 V N 4.233 124.053 119.914 -0.157 0.000 2.295 139 V HA -0.233 3.887 4.120 0.001 0.000 0.246 139 V C 1.753 177.808 176.094 -0.065 0.000 1.049 139 V CA 1.766 64.026 62.300 -0.066 0.000 1.024 139 V CB -0.413 31.453 31.823 0.072 0.000 0.648 139 V HN 0.639 nan 8.190 nan 0.000 0.447 140 E N 0.853 121.022 120.200 -0.051 0.000 2.051 140 E HA -0.163 4.188 4.350 0.001 0.000 0.192 140 E C 2.255 178.820 176.600 -0.059 0.000 0.991 140 E CA 1.631 58.011 56.400 -0.033 0.000 0.799 140 E CB -0.725 28.974 29.700 -0.003 0.000 0.748 140 E HN 0.574 nan 8.360 nan 0.000 0.449 141 A N 0.110 122.878 122.820 -0.086 0.000 1.898 141 A HA -0.192 4.128 4.320 0.001 0.000 0.216 141 A C 2.167 179.623 177.584 -0.214 0.000 1.181 141 A CA 1.488 53.503 52.037 -0.036 0.000 0.620 141 A CB -0.851 18.240 19.000 0.151 0.000 0.819 141 A HN 0.392 nan 8.150 nan 0.000 0.442 142 Y N 0.968 120.776 120.300 -0.820 0.000 2.145 142 Y HA -0.191 4.359 4.550 0.001 0.000 0.286 142 Y C 2.173 177.924 175.900 -0.248 0.000 1.145 142 Y CA 2.142 59.713 58.100 -0.882 0.000 1.148 142 Y CB -0.400 37.462 38.460 -0.995 0.000 0.981 142 Y HN 0.269 nan 8.280 nan 0.000 0.507 143 K N -0.097 120.111 120.400 -0.319 0.000 2.063 143 K HA -0.182 4.138 4.320 0.001 0.000 0.208 143 K C 2.337 178.838 176.600 -0.166 0.000 1.048 143 K CA 1.331 57.450 56.287 -0.280 0.000 0.928 143 K CB -0.439 31.985 32.500 -0.126 0.000 0.713 143 K HN 0.414 nan 8.250 nan 0.000 0.442 144 A N 0.603 123.380 122.820 -0.072 0.000 1.930 144 A HA -0.190 4.130 4.320 0.001 0.000 0.217 144 A C 2.040 179.647 177.584 0.038 0.000 1.175 144 A CA 1.150 53.184 52.037 -0.006 0.000 0.627 144 A CB -0.693 18.330 19.000 0.038 0.000 0.815 144 A HN 0.420 nan 8.150 nan 0.000 0.443 145 Y N 0.593 120.877 120.300 -0.027 0.000 2.145 145 Y HA -0.216 4.335 4.550 0.001 0.000 0.286 145 Y C 2.509 178.401 175.900 -0.014 0.000 1.145 145 Y CA 2.101 60.239 58.100 0.062 0.000 1.148 145 Y CB -0.267 38.358 38.460 0.274 0.000 0.981 145 Y HN 0.242 nan 8.280 nan 0.000 0.507 146 R N 0.083 120.512 120.500 -0.117 0.000 2.073 146 R HA -0.208 4.132 4.340 0.001 0.000 0.234 146 R C 2.361 178.547 176.300 -0.188 0.000 1.134 146 R CA 1.774 57.747 56.100 -0.211 0.000 0.952 146 R CB -0.442 29.676 30.300 -0.305 0.000 0.850 146 R HN 0.502 nan 8.270 nan 0.000 0.433 147 E N 0.916 121.028 120.200 -0.147 0.000 2.058 147 E HA -0.290 4.060 4.350 0.001 0.000 0.194 147 E C 2.088 178.622 176.600 -0.109 0.000 0.997 147 E CA 1.433 57.769 56.400 -0.107 0.000 0.801 147 E CB 0.046 29.701 29.700 -0.075 0.000 0.746 147 E HN 0.307 nan 8.360 nan 0.000 0.450 148 Q N -0.186 119.540 119.800 -0.124 0.000 2.167 148 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 148 Q C 1.185 177.089 176.000 -0.160 0.000 0.970 148 Q CA 1.264 56.997 55.803 -0.116 0.000 0.855 148 Q CB 0.156 28.843 28.738 -0.084 0.000 0.911 148 Q HN 0.259 nan 8.270 nan 0.000 0.438 149 N N -0.891 117.653 118.700 -0.261 0.000 2.236 149 N HA 0.083 4.824 4.740 0.001 0.000 0.196 149 N C 0.056 175.471 175.510 -0.158 0.000 1.114 149 N CA 0.777 53.675 53.050 -0.254 0.000 0.859 149 N CB 1.262 39.471 38.487 -0.462 0.000 0.982 149 N HN 0.338 nan 8.380 nan 0.000 0.493 150 G N 1.734 110.457 108.800 -0.129 0.000 2.314 150 G HA2 -0.256 3.705 3.960 0.001 0.000 0.292 150 G HA3 -0.256 3.705 3.960 0.001 0.000 0.292 150 G C -0.249 174.613 174.900 -0.063 0.000 1.059 150 G CA 0.195 45.246 45.100 -0.081 0.000 0.982 150 G HN 0.234 nan 8.290 nan 0.000 0.505 151 L N 0.412 121.589 121.223 -0.076 0.000 2.331 151 L HA 0.702 5.042 4.340 0.001 0.000 0.275 151 L C 1.063 177.919 176.870 -0.023 0.000 1.022 151 L CA -0.563 54.260 54.840 -0.027 0.000 0.812 151 L CB 1.907 43.969 42.059 0.006 0.000 1.257 151 L HN 0.415 nan 8.230 nan 0.000 0.435 152 S N 0.210 115.919 115.700 0.014 0.000 2.693 152 S HA 0.305 4.775 4.470 0.001 0.000 0.276 152 S C -0.192 174.447 174.600 0.066 0.000 1.192 152 S CA -0.800 57.413 58.200 0.022 0.000 0.994 152 S CB 1.741 64.959 63.200 0.030 0.000 1.012 152 S HN 0.568 nan 8.310 nan 0.000 0.550 153 E N 1.181 121.429 120.200 0.081 0.000 2.299 153 E HA 0.360 4.711 4.350 0.001 0.000 0.272 153 E C -0.458 176.257 176.600 0.191 0.000 1.043 153 E CA 0.225 56.735 56.400 0.184 0.000 0.895 153 E CB 0.699 30.513 29.700 0.191 0.000 1.011 153 E HN 0.810 nan 8.360 nan 0.000 0.432 154 S N 2.810 118.659 115.700 0.247 0.000 2.587 154 S HA 0.381 4.851 4.470 0.001 0.000 0.269 154 S C 0.616 175.322 174.600 0.177 0.000 1.154 154 S CA -0.898 57.409 58.200 0.178 0.000 0.824 154 S CB 1.214 64.495 63.200 0.134 0.000 1.118 154 S HN 0.513 nan 8.310 nan 0.000 0.462 155 R N 0.622 121.199 120.500 0.128 0.000 2.105 155 R HA -0.066 4.275 4.340 0.001 0.000 0.239 155 R C 1.903 178.248 176.300 0.075 0.000 1.135 155 R CA 2.074 58.229 56.100 0.091 0.000 0.967 155 R CB -0.331 30.026 30.300 0.095 0.000 0.861 155 R HN 0.799 nan 8.270 nan 0.000 0.442 156 E N -0.457 119.800 120.200 0.096 0.000 2.077 156 E HA -0.146 4.204 4.350 0.001 0.000 0.193 156 E C 2.001 178.686 176.600 0.143 0.000 0.989 156 E CA 1.428 57.886 56.400 0.097 0.000 0.800 156 E CB 0.040 29.796 29.700 0.093 0.000 0.746 156 E HN 0.212 nan 8.360 nan 0.000 0.452 157 S N 0.618 116.440 115.700 0.203 0.000 2.382 157 S HA -0.129 4.341 4.470 0.001 0.000 0.228 157 S C 1.835 176.682 174.600 0.412 0.000 1.027 157 S CA 0.934 59.336 58.200 0.335 0.000 0.991 157 S CB -0.118 63.303 63.200 0.368 0.000 0.823 157 S HN 0.204 nan 8.310 nan 0.000 0.469 158 R N 1.315 121.920 120.500 0.175 0.000 2.081 158 R HA -0.020 4.320 4.340 0.001 0.000 0.235 158 R C 2.603 178.898 176.300 -0.008 0.000 1.131 158 R CA 1.340 57.328 56.100 -0.187 0.000 0.960 158 R CB -0.532 29.547 30.300 -0.367 0.000 0.856 158 R HN 0.403 nan 8.270 nan 0.000 0.436 159 A N 1.521 124.341 122.820 0.001 0.000 1.902 159 A HA -0.194 4.126 4.320 0.001 0.000 0.217 159 A C 1.917 179.502 177.584 0.001 0.000 1.181 159 A CA 1.436 53.458 52.037 -0.025 0.000 0.623 159 A CB -0.286 18.700 19.000 -0.023 0.000 0.818 159 A HN 0.205 nan 8.150 nan 0.000 0.443 160 K N -1.764 118.690 120.400 0.089 0.000 2.063 160 K HA -0.226 4.094 4.320 0.001 0.000 0.208 160 K C 1.803 178.370 176.600 -0.055 0.000 1.048 160 K CA 1.711 58.061 56.287 0.106 0.000 0.928 160 K CB -0.308 32.353 32.500 0.269 0.000 0.713 160 K HN 0.740 nan 8.250 nan 0.000 0.442 161 W N 1.472 122.618 121.300 -0.257 0.000 2.358 161 W HA -0.199 4.461 4.660 0.000 0.000 0.303 161 W C 2.107 178.384 176.519 -0.403 0.000 1.208 161 W CA 1.958 58.902 57.345 -0.668 0.000 1.274 161 W CB -0.341 28.917 29.460 -0.336 0.000 1.138 161 W HN 0.067 nan 8.180 nan 0.000 0.515 162 A N 0.867 123.462 122.820 -0.375 0.000 1.933 162 A HA -0.066 4.254 4.320 0.001 0.000 0.218 162 A C 2.117 179.375 177.584 -0.544 0.000 1.175 162 A CA 2.444 54.124 52.037 -0.595 0.000 0.628 162 A CB -1.555 17.303 19.000 -0.237 0.000 0.814 162 A HN 0.477 nan 8.150 nan 0.000 0.444 163 A N -0.153 122.450 122.820 -0.360 0.000 2.024 163 A HA -0.134 4.187 4.320 0.001 0.000 0.220 163 A C 2.328 179.715 177.584 -0.327 0.000 1.164 163 A CA 2.398 54.266 52.037 -0.281 0.000 0.643 163 A CB -1.381 17.524 19.000 -0.158 0.000 0.806 163 A HN 0.869 nan 8.150 nan 0.000 0.451 164 T N -3.348 110.933 114.554 -0.455 0.000 3.072 164 T HA -0.054 4.296 4.350 0.001 0.000 0.266 164 T C 1.457 175.908 174.700 -0.415 0.000 1.127 164 T CA 1.200 63.061 62.100 -0.398 0.000 1.107 164 T CB -0.153 68.448 68.868 -0.445 0.000 0.910 164 T HN 0.423 nan 8.240 nan 0.000 0.513 165 Q N 0.318 119.797 119.800 -0.535 0.000 2.408 165 Q HA 0.393 4.733 4.340 0.001 0.000 0.205 165 Q C 1.038 176.879 176.000 -0.266 0.000 0.919 165 Q CA 0.050 55.594 55.803 -0.432 0.000 0.932 165 Q CB -0.087 28.308 28.738 -0.571 0.000 1.058 165 Q HN 0.550 nan 8.270 nan 0.000 0.517 166 L N 0.000 121.066 121.223 -0.262 0.000 2.949 166 L HA 0.000 4.340 4.340 0.001 0.000 0.249 166 L CA 0.000 54.713 54.840 -0.212 0.000 0.813 166 L CB 0.000 41.858 42.059 -0.336 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502