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 2nwi_1_E DATA FIRST_RESID 1 DATA SEQUENCE LNAIHRILMT TDGSITAIIE AVTQKKVEVE TLEQKIIRAD RELAELLEID DATA SEQUENCE EGDEVNYRVV YLRANGEIYA KAISFTPLKR LENSFREDLM RADIPIGKIM DATA SEQUENCE RKHNIEARRE IRWSRVEEAD LALAKELGIA DRRVISRNYN IIHRGKVLIN DATA SEQUENCE ITEFFPMERF 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 177.003 176.870 0.221 0.000 1.165 1 L CA 0.000 54.986 54.840 0.243 0.000 0.813 1 L CB 0.000 42.150 42.059 0.152 0.000 0.961 2 N N 2.027 120.889 118.700 0.269 0.000 2.418 2 N HA 0.609 5.349 4.740 -0.000 0.000 0.283 2 N C 1.086 176.576 175.510 -0.035 0.000 1.267 2 N CA 0.028 53.086 53.050 0.013 0.000 0.975 2 N CB 0.542 38.959 38.487 -0.117 0.000 1.167 2 N HN 0.559 nan 8.380 nan 0.000 0.581 3 A N -0.214 122.571 122.820 -0.058 0.000 1.908 3 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 3 A C 2.046 179.591 177.584 -0.065 0.000 1.181 3 A CA 1.408 53.419 52.037 -0.043 0.000 0.627 3 A CB -0.912 18.067 19.000 -0.035 0.000 0.818 3 A HN 0.633 nan 8.150 nan 0.000 0.445 4 I N -0.231 120.262 120.570 -0.127 0.000 2.202 4 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 4 I C 2.212 178.251 176.117 -0.130 0.000 1.091 4 I CA 1.714 62.936 61.300 -0.130 0.000 1.368 4 I CB -2.144 35.797 38.000 -0.098 0.000 1.058 4 I HN 0.496 nan 8.210 nan 0.000 0.410 5 H N 0.744 119.784 119.070 -0.050 0.000 2.353 5 H HA -0.136 4.421 4.556 0.001 0.000 0.298 5 H C 2.471 177.771 175.328 -0.046 0.000 1.103 5 H CA 1.411 57.421 56.048 -0.063 0.000 1.293 5 H CB -0.066 29.702 29.762 0.010 0.000 1.372 5 H HN 0.286 nan 8.280 nan 0.000 0.501 6 R N 0.296 120.851 120.500 0.093 0.000 2.092 6 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 6 R C 2.357 178.662 176.300 0.008 0.000 1.119 6 R CA 1.161 57.291 56.100 0.050 0.000 0.970 6 R CB -0.178 30.145 30.300 0.039 0.000 0.864 6 R HN 0.328 nan 8.270 nan 0.000 0.440 7 I N 1.184 121.739 120.570 -0.025 0.000 2.127 7 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 7 I C 2.262 178.333 176.117 -0.078 0.000 1.075 7 I CA 1.467 62.734 61.300 -0.054 0.000 1.334 7 I CB -0.311 37.646 38.000 -0.072 0.000 1.040 7 I HN 0.136 nan 8.210 nan 0.000 0.405 8 L N -0.381 120.765 121.223 -0.129 0.000 2.189 8 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 8 L C 2.551 179.427 176.870 0.010 0.000 1.097 8 L CA 1.374 56.109 54.840 -0.175 0.000 0.764 8 L CB -0.411 41.416 42.059 -0.387 0.000 0.900 8 L HN 0.355 nan 8.230 nan 0.000 0.436 9 M N -1.198 118.423 119.600 0.035 0.000 2.349 9 M HA -0.077 4.403 4.480 -0.000 0.000 0.266 9 M C 2.003 178.326 176.300 0.038 0.000 1.076 9 M CA 1.782 57.124 55.300 0.070 0.000 1.126 9 M CB -0.167 32.477 32.600 0.073 0.000 1.392 9 M HN 0.380 nan 8.290 nan 0.000 0.440 10 T N -4.724 109.835 114.554 0.007 0.000 2.990 10 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 10 T C 0.924 175.601 174.700 -0.038 0.000 1.041 10 T CA -0.074 62.021 62.100 -0.009 0.000 1.010 10 T CB -0.186 68.678 68.868 -0.006 0.000 1.003 10 T HN 0.069 nan 8.240 nan 0.000 0.499 11 T N 3.563 118.086 114.554 -0.051 0.000 2.916 11 T HA 0.124 4.474 4.350 -0.000 0.000 0.303 11 T C 0.726 175.355 174.700 -0.119 0.000 1.025 11 T CA 0.044 62.098 62.100 -0.077 0.000 1.142 11 T CB 0.388 69.205 68.868 -0.085 0.000 0.947 11 T HN 0.457 nan 8.240 nan 0.000 0.544 12 D N 2.662 122.991 120.400 -0.119 0.000 2.349 12 D HA 0.165 4.805 4.640 -0.000 0.000 0.214 12 D C 1.001 177.215 176.300 -0.144 0.000 1.063 12 D CA -0.318 53.584 54.000 -0.163 0.000 0.847 12 D CB -0.147 40.582 40.800 -0.117 0.000 0.933 12 D HN 0.544 nan 8.370 nan 0.000 0.513 13 G N 0.100 108.836 108.800 -0.107 0.000 2.535 13 G HA2 0.310 4.270 3.960 -0.000 0.000 0.303 13 G HA3 0.310 4.270 3.960 -0.000 0.000 0.303 13 G C -0.477 174.381 174.900 -0.070 0.000 1.237 13 G CA -0.589 44.466 45.100 -0.075 0.000 0.986 13 G HN 0.122 nan 8.290 nan 0.000 0.494 14 S N -0.562 115.115 115.700 -0.038 0.000 2.515 14 S HA 0.020 4.490 4.470 -0.000 0.000 0.285 14 S C 1.627 176.216 174.600 -0.018 0.000 1.265 14 S CA -0.783 57.409 58.200 -0.012 0.000 1.079 14 S CB -0.022 63.178 63.200 -0.001 0.000 0.877 14 S HN 0.320 nan 8.310 nan 0.000 0.493 15 I N 5.443 126.020 120.570 0.012 0.000 2.315 15 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 15 I C 2.479 178.606 176.117 0.017 0.000 1.117 15 I CA 1.228 62.524 61.300 -0.006 0.000 1.404 15 I CB -2.079 35.975 38.000 0.090 0.000 1.071 15 I HN 0.630 nan 8.210 nan 0.000 0.419 16 T N 1.580 116.163 114.554 0.047 0.000 2.720 16 T HA -0.173 4.176 4.350 -0.000 0.000 0.268 16 T C 2.092 176.793 174.700 0.002 0.000 1.037 16 T CA 1.654 63.776 62.100 0.038 0.000 1.144 16 T CB -0.364 68.527 68.868 0.039 0.000 0.864 16 T HN 0.444 nan 8.240 nan 0.000 0.444 17 A N 1.095 123.911 122.820 -0.006 0.000 1.883 17 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 17 A C 2.303 179.869 177.584 -0.030 0.000 1.186 17 A CA 1.388 53.413 52.037 -0.020 0.000 0.624 17 A CB -0.828 18.160 19.000 -0.020 0.000 0.822 17 A HN 0.521 nan 8.150 nan 0.000 0.444 18 I N -0.276 120.274 120.570 -0.034 0.000 2.226 18 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 18 I C 2.275 178.389 176.117 -0.005 0.000 1.100 18 I CA 1.272 62.551 61.300 -0.035 0.000 1.374 18 I CB -0.287 37.664 38.000 -0.081 0.000 1.057 18 I HN 0.322 nan 8.210 nan 0.000 0.413 19 I N 0.423 120.996 120.570 0.004 0.000 2.179 19 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 19 I C 2.431 178.451 176.117 -0.162 0.000 1.088 19 I CA 1.548 62.813 61.300 -0.058 0.000 1.357 19 I CB -0.493 37.479 38.000 -0.046 0.000 1.051 19 I HN 0.248 nan 8.210 nan 0.000 0.409 20 E N 1.099 121.238 120.200 -0.102 0.000 2.077 20 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 20 E C 2.384 178.931 176.600 -0.088 0.000 0.989 20 E CA 1.261 57.601 56.400 -0.100 0.000 0.800 20 E CB -0.236 29.428 29.700 -0.061 0.000 0.746 20 E HN 0.520 nan 8.360 nan 0.000 0.452 21 A N 1.088 123.870 122.820 -0.063 0.000 1.873 21 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 21 A C 2.524 180.075 177.584 -0.055 0.000 1.193 21 A CA 1.616 53.624 52.037 -0.049 0.000 0.629 21 A CB -0.833 18.147 19.000 -0.035 0.000 0.826 21 A HN 0.145 nan 8.150 nan 0.000 0.447 22 V N 0.199 120.077 119.914 -0.059 0.000 2.548 22 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 22 V C 2.826 178.856 176.094 -0.107 0.000 1.055 22 V CA 2.304 64.572 62.300 -0.052 0.000 1.065 22 V CB -0.837 30.996 31.823 0.017 0.000 0.681 22 V HN 0.877 nan 8.190 nan 0.000 0.462 23 T N -3.477 110.965 114.554 -0.187 0.000 3.051 23 T HA -0.007 4.342 4.350 -0.000 0.000 0.255 23 T C 1.014 175.641 174.700 -0.123 0.000 1.085 23 T CA 0.506 62.482 62.100 -0.208 0.000 1.109 23 T CB -0.004 68.633 68.868 -0.386 0.000 0.921 23 T HN 0.518 nan 8.240 nan 0.000 0.488 24 Q N 0.254 119.992 119.800 -0.103 0.000 2.481 24 Q HA -0.130 4.209 4.340 -0.000 0.000 0.258 24 Q C -0.763 175.195 176.000 -0.069 0.000 0.961 24 Q CA 0.637 56.398 55.803 -0.070 0.000 1.121 24 Q CB -1.050 27.658 28.738 -0.050 0.000 1.503 24 Q HN 0.446 nan 8.270 nan 0.000 0.544 25 K N 1.168 121.512 120.400 -0.094 0.000 2.340 25 K HA 0.454 4.773 4.320 -0.000 0.000 0.244 25 K C -0.054 176.501 176.600 -0.075 0.000 0.973 25 K CA -0.893 55.348 56.287 -0.077 0.000 0.828 25 K CB 1.425 33.876 32.500 -0.083 0.000 1.226 25 K HN 0.117 nan 8.250 nan 0.000 0.437 26 K N -0.630 119.740 120.400 -0.049 0.000 2.298 26 K HA 0.305 4.625 4.320 -0.000 0.000 0.280 26 K C -0.228 176.352 176.600 -0.033 0.000 1.032 26 K CA -0.619 55.646 56.287 -0.038 0.000 0.958 26 K CB 0.719 33.205 32.500 -0.023 0.000 0.978 26 K HN 0.109 nan 8.250 nan 0.000 0.472 27 V N 2.821 122.719 119.914 -0.026 0.000 2.488 27 V HA 0.099 4.218 4.120 -0.000 0.000 0.277 27 V C -0.158 175.946 176.094 0.018 0.000 1.046 27 V CA -0.318 61.979 62.300 -0.004 0.000 0.986 27 V CB 0.808 32.636 31.823 0.007 0.000 0.989 27 V HN 0.851 nan 8.190 nan 0.000 0.475 28 E N 4.297 124.519 120.200 0.035 0.000 2.156 28 E HA 0.447 4.797 4.350 -0.000 0.000 0.279 28 E C -0.918 175.722 176.600 0.066 0.000 0.965 28 E CA -0.358 56.066 56.400 0.041 0.000 0.789 28 E CB 1.670 31.392 29.700 0.038 0.000 1.098 28 E HN 0.403 nan 8.360 nan 0.000 0.397 29 V N 4.415 124.360 119.914 0.053 0.000 2.465 29 V HA 0.310 4.429 4.120 -0.000 0.000 0.279 29 V C 0.267 176.389 176.094 0.046 0.000 1.045 29 V CA -0.483 61.853 62.300 0.059 0.000 0.938 29 V CB 1.337 33.180 31.823 0.034 0.000 0.986 29 V HN 0.672 nan 8.190 nan 0.000 0.467 30 E N 2.390 122.625 120.200 0.059 0.000 2.155 30 E HA 0.328 4.678 4.350 -0.000 0.000 0.264 30 E C -0.932 175.632 176.600 -0.060 0.000 0.886 30 E CA -0.543 55.871 56.400 0.024 0.000 0.752 30 E CB 1.505 31.257 29.700 0.087 0.000 1.133 30 E HN 0.720 nan 8.360 nan 0.000 0.414 31 T N 5.653 120.164 114.554 -0.071 0.000 2.738 31 T HA 0.098 4.448 4.350 -0.000 0.000 0.294 31 T C 1.266 175.884 174.700 -0.137 0.000 0.914 31 T CA -0.358 61.674 62.100 -0.112 0.000 1.052 31 T CB 0.413 69.232 68.868 -0.083 0.000 0.897 31 T HN 0.388 nan 8.240 nan 0.000 0.522 32 L N 2.383 123.473 121.223 -0.221 0.000 2.044 32 L HA 0.139 4.479 4.340 -0.000 0.000 0.205 32 L C 1.331 178.125 176.870 -0.127 0.000 1.075 32 L CA 1.377 56.085 54.840 -0.220 0.000 0.747 32 L CB -0.246 41.603 42.059 -0.350 0.000 0.903 32 L HN 0.794 nan 8.230 nan 0.000 0.435 33 E N -1.735 118.387 120.200 -0.130 0.000 2.390 33 E HA 0.497 4.846 4.350 -0.000 0.000 0.280 33 E C -1.023 175.523 176.600 -0.089 0.000 0.992 33 E CA -0.886 55.474 56.400 -0.067 0.000 0.790 33 E CB 1.527 31.227 29.700 -0.001 0.000 1.248 33 E HN 0.001 nan 8.360 nan 0.000 0.447 34 Q N 1.718 121.499 119.800 -0.031 0.000 2.284 34 Q HA 0.463 4.803 4.340 -0.000 0.000 0.269 34 Q C -1.892 174.133 176.000 0.042 0.000 1.026 34 Q CA -0.625 55.165 55.803 -0.022 0.000 0.831 34 Q CB 2.047 30.756 28.738 -0.049 0.000 1.322 34 Q HN 0.559 nan 8.270 nan 0.000 0.419 35 K N 2.956 123.416 120.400 0.100 0.000 2.532 35 K HA 0.465 4.785 4.320 -0.000 0.000 0.265 35 K C -1.157 175.506 176.600 0.106 0.000 0.948 35 K CA -0.907 55.437 56.287 0.094 0.000 0.842 35 K CB 1.505 34.061 32.500 0.093 0.000 1.392 35 K HN 0.531 nan 8.250 nan 0.000 0.436 36 I N 4.392 125.005 120.570 0.071 0.000 2.352 36 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 36 I C 0.419 176.573 176.117 0.062 0.000 1.036 36 I CA -0.265 61.077 61.300 0.071 0.000 1.336 36 I CB 0.022 38.052 38.000 0.050 0.000 1.407 36 I HN 0.535 nan 8.210 nan 0.000 0.497 37 I N 4.459 125.077 120.570 0.079 0.000 2.957 37 I HA 0.657 4.827 4.170 -0.000 0.000 0.310 37 I C -0.334 175.815 176.117 0.053 0.000 1.063 37 I CA -1.155 60.177 61.300 0.052 0.000 1.033 37 I CB 2.038 40.065 38.000 0.044 0.000 1.230 37 I HN 0.386 nan 8.210 nan 0.000 0.447 38 R N 2.651 123.169 120.500 0.030 0.000 2.346 38 R HA 0.630 4.970 4.340 -0.000 0.000 0.311 38 R C -0.421 175.888 176.300 0.015 0.000 0.983 38 R CA -0.808 55.306 56.100 0.023 0.000 0.880 38 R CB 1.870 32.177 30.300 0.012 0.000 1.100 38 R HN 0.853 nan 8.270 nan 0.000 0.453 39 A N 3.401 126.229 122.820 0.013 0.000 2.515 39 A HA 0.020 4.339 4.320 -0.000 0.000 0.263 39 A C 0.131 177.703 177.584 -0.019 0.000 1.096 39 A CA -0.398 51.634 52.037 -0.007 0.000 0.769 39 A CB -0.250 18.744 19.000 -0.011 0.000 1.040 39 A HN 0.781 nan 8.150 nan 0.000 0.505 40 D N 1.915 122.296 120.400 -0.032 0.000 2.356 40 D HA 0.005 4.645 4.640 -0.000 0.000 0.258 40 D C 1.296 177.575 176.300 -0.036 0.000 1.279 40 D CA -0.310 53.671 54.000 -0.031 0.000 1.016 40 D CB 0.254 41.034 40.800 -0.033 0.000 1.107 40 D HN 0.470 nan 8.370 nan 0.000 0.544 41 R N -0.177 120.305 120.500 -0.031 0.000 2.070 41 R HA -0.196 4.144 4.340 -0.000 0.000 0.233 41 R C 2.095 178.371 176.300 -0.039 0.000 1.137 41 R CA 2.007 58.089 56.100 -0.029 0.000 0.945 41 R CB -0.373 29.914 30.300 -0.022 0.000 0.845 41 R HN 0.789 nan 8.270 nan 0.000 0.430 42 E N 0.170 120.343 120.200 -0.045 0.000 2.106 42 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 42 E C 2.098 178.649 176.600 -0.081 0.000 0.984 42 E CA 0.984 57.353 56.400 -0.051 0.000 0.806 42 E CB -0.392 29.283 29.700 -0.043 0.000 0.750 42 E HN 0.286 nan 8.360 nan 0.000 0.458 43 L N 1.477 122.632 121.223 -0.114 0.000 2.027 43 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 43 L C 2.543 179.345 176.870 -0.115 0.000 1.074 43 L CA 1.993 56.727 54.840 -0.177 0.000 0.745 43 L CB -0.719 41.204 42.059 -0.227 0.000 0.898 43 L HN 0.226 nan 8.230 nan 0.000 0.433 44 A N -0.717 122.061 122.820 -0.071 0.000 1.917 44 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 44 A C 2.178 179.739 177.584 -0.038 0.000 1.182 44 A CA 2.131 54.142 52.037 -0.043 0.000 0.633 44 A CB -0.693 18.290 19.000 -0.029 0.000 0.819 44 A HN 0.622 nan 8.150 nan 0.000 0.448 45 E N -1.038 119.139 120.200 -0.039 0.000 2.150 45 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 45 E C 1.907 178.489 176.600 -0.031 0.000 0.985 45 E CA 0.987 57.370 56.400 -0.028 0.000 0.814 45 E CB -0.182 29.504 29.700 -0.023 0.000 0.752 45 E HN 0.544 nan 8.360 nan 0.000 0.466 46 L N 0.441 121.634 121.223 -0.051 0.000 2.056 46 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 46 L C 1.732 178.576 176.870 -0.043 0.000 1.078 46 L CA 1.591 56.400 54.840 -0.053 0.000 0.749 46 L CB 0.054 42.054 42.059 -0.098 0.000 0.901 46 L HN 0.074 nan 8.230 nan 0.000 0.433 47 L N -0.809 120.386 121.223 -0.048 0.000 2.607 47 L HA 0.153 4.492 4.340 -0.000 0.000 0.228 47 L C 0.320 177.183 176.870 -0.013 0.000 1.123 47 L CA 0.005 54.830 54.840 -0.025 0.000 0.890 47 L CB -0.363 41.684 42.059 -0.019 0.000 1.103 47 L HN 0.269 nan 8.230 nan 0.000 0.468 48 E N 1.207 121.398 120.200 -0.016 0.000 2.320 48 E HA -0.229 4.121 4.350 -0.000 0.000 0.234 48 E C -0.094 176.500 176.600 -0.010 0.000 1.183 48 E CA 0.566 56.960 56.400 -0.011 0.000 0.713 48 E CB -1.472 28.224 29.700 -0.008 0.000 1.226 48 E HN 0.694 nan 8.360 nan 0.000 0.382 49 I N -4.032 116.531 120.570 -0.011 0.000 3.595 49 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 49 I C -0.096 176.016 176.117 -0.009 0.000 1.145 49 I CA -1.145 60.151 61.300 -0.008 0.000 1.071 49 I CB 1.527 39.525 38.000 -0.003 0.000 1.364 49 I HN -0.309 nan 8.210 nan 0.000 0.486 50 D N 1.121 121.517 120.400 -0.007 0.000 2.228 50 D HA 0.249 4.889 4.640 -0.000 0.000 0.247 50 D C -0.832 175.463 176.300 -0.008 0.000 0.995 50 D CA -0.314 53.681 54.000 -0.007 0.000 0.903 50 D CB 1.912 42.709 40.800 -0.005 0.000 1.205 50 D HN 0.542 nan 8.370 nan 0.000 0.459 51 E N -0.254 119.940 120.200 -0.010 0.000 2.452 51 E HA 0.206 4.556 4.350 -0.000 0.000 0.261 51 E C 0.973 177.570 176.600 -0.005 0.000 0.987 51 E CA 0.712 57.106 56.400 -0.010 0.000 0.926 51 E CB 0.220 29.913 29.700 -0.011 0.000 0.934 51 E HN 0.682 nan 8.360 nan 0.000 0.452 52 G N 3.810 112.608 108.800 -0.004 0.000 2.225 52 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 52 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 52 G C -0.135 174.769 174.900 0.007 0.000 0.988 52 G CA 0.168 45.269 45.100 0.001 0.000 0.625 52 G HN 0.650 nan 8.290 nan 0.000 0.527 53 D N 2.248 122.652 120.400 0.007 0.000 2.423 53 D HA 0.361 5.001 4.640 -0.000 0.000 0.238 53 D C 0.917 177.232 176.300 0.025 0.000 1.142 53 D CA 0.219 54.227 54.000 0.013 0.000 0.884 53 D CB 0.534 41.340 40.800 0.010 0.000 1.199 53 D HN 0.489 nan 8.370 nan 0.000 0.438 54 E N 0.507 120.724 120.200 0.030 0.000 2.373 54 E HA 0.291 4.640 4.350 -0.000 0.000 0.267 54 E C -0.411 176.227 176.600 0.063 0.000 1.032 54 E CA -0.318 56.108 56.400 0.044 0.000 0.889 54 E CB 1.340 31.063 29.700 0.039 0.000 0.984 54 E HN 0.041 nan 8.360 nan 0.000 0.425 55 V N 2.460 122.429 119.914 0.092 0.000 2.733 55 V HA 0.110 4.229 4.120 -0.000 0.000 0.306 55 V C -0.327 175.860 176.094 0.156 0.000 1.084 55 V CA -1.054 61.329 62.300 0.139 0.000 0.905 55 V CB 2.060 34.002 31.823 0.198 0.000 1.010 55 V HN 0.605 nan 8.190 nan 0.000 0.424 56 N N 2.865 121.646 118.700 0.135 0.000 2.420 56 N HA 0.204 4.944 4.740 -0.000 0.000 0.262 56 N C -1.099 174.474 175.510 0.104 0.000 1.144 56 N CA -0.074 53.039 53.050 0.105 0.000 0.952 56 N CB 0.334 38.861 38.487 0.067 0.000 1.081 56 N HN 0.652 nan 8.380 nan 0.000 0.480 57 Y N 4.134 124.402 120.300 -0.053 0.000 2.341 57 Y HA 0.423 4.973 4.550 0.000 0.000 0.340 57 Y C -0.334 175.449 175.900 -0.194 0.000 0.997 57 Y CA -0.753 57.226 58.100 -0.201 0.000 1.149 57 Y CB 0.541 38.919 38.460 -0.136 0.000 1.171 57 Y HN 0.457 nan 8.280 nan 0.000 0.494 58 R N 5.377 125.429 120.500 -0.748 0.000 2.574 58 R HA 0.687 5.027 4.340 -0.000 0.000 0.288 58 R C -2.279 173.609 176.300 -0.687 0.000 1.004 58 R CA -0.718 55.044 56.100 -0.563 0.000 0.895 58 R CB 1.586 31.709 30.300 -0.295 0.000 1.191 58 R HN 0.586 nan 8.270 nan 0.000 0.444 59 V N 5.343 124.942 119.914 -0.526 0.000 2.448 59 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 59 V C -0.193 175.723 176.094 -0.296 0.000 1.025 59 V CA -0.652 61.411 62.300 -0.395 0.000 0.859 59 V CB 1.588 33.212 31.823 -0.331 0.000 0.988 59 V HN 0.599 nan 8.190 nan 0.000 0.431 60 V N 2.283 122.062 119.914 -0.225 0.000 2.962 60 V HA 0.686 4.806 4.120 -0.000 0.000 0.313 60 V C -1.428 174.621 176.094 -0.075 0.000 1.099 60 V CA -0.898 61.300 62.300 -0.171 0.000 0.971 60 V CB 2.045 33.826 31.823 -0.070 0.000 1.028 60 V HN 0.688 nan 8.190 nan 0.000 0.430 61 Y N 2.575 122.896 120.300 0.034 0.000 2.360 61 Y HA 0.682 5.232 4.550 -0.000 0.000 0.337 61 Y C 0.027 175.980 175.900 0.087 0.000 1.039 61 Y CA -1.167 56.975 58.100 0.071 0.000 1.109 61 Y CB 2.123 40.620 38.460 0.062 0.000 1.201 61 Y HN 0.514 nan 8.280 nan 0.000 0.458 62 L N 5.150 126.557 121.223 0.307 0.000 2.262 62 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 62 L C -0.225 176.793 176.870 0.246 0.000 1.035 62 L CA -0.429 54.552 54.840 0.236 0.000 0.820 62 L CB 0.723 42.923 42.059 0.235 0.000 1.204 62 L HN 0.595 nan 8.230 nan 0.000 0.424 63 R N 2.488 123.102 120.500 0.191 0.000 2.604 63 R HA 0.861 5.201 4.340 -0.000 0.000 0.287 63 R C -0.703 175.677 176.300 0.132 0.000 0.970 63 R CA -0.652 55.560 56.100 0.186 0.000 0.946 63 R CB 2.303 32.683 30.300 0.134 0.000 1.127 63 R HN 0.713 nan 8.270 nan 0.000 0.473 64 A N 2.472 125.390 122.820 0.163 0.000 2.427 64 A HA 0.472 4.792 4.320 -0.000 0.000 0.298 64 A C -0.275 177.367 177.584 0.097 0.000 1.036 64 A CA -0.448 51.597 52.037 0.013 0.000 0.701 64 A CB 1.235 20.072 19.000 -0.272 0.000 1.250 64 A HN 0.904 nan 8.150 nan 0.000 0.412 65 N N 0.904 119.629 118.700 0.042 0.000 1.245 65 N HA -0.227 4.513 4.740 -0.000 0.000 0.143 65 N C 1.126 176.667 175.510 0.052 0.000 0.849 65 N CA 3.450 56.528 53.050 0.047 0.000 0.956 65 N CB -1.476 37.049 38.487 0.063 0.000 1.198 65 N HN 1.393 nan 8.380 nan 0.000 0.541 66 G N -0.493 108.334 108.800 0.045 0.000 2.838 66 G HA2 0.198 4.158 3.960 -0.000 0.000 0.210 66 G HA3 0.198 4.158 3.960 -0.000 0.000 0.210 66 G C -0.137 174.774 174.900 0.017 0.000 1.153 66 G CA 0.600 45.716 45.100 0.026 0.000 0.778 66 G HN 0.630 nan 8.290 nan 0.000 0.539 67 E N -0.217 120.009 120.200 0.044 0.000 2.222 67 E HA 0.471 4.821 4.350 -0.000 0.000 0.272 67 E C -0.695 175.882 176.600 -0.039 0.000 0.982 67 E CA -0.719 55.652 56.400 -0.049 0.000 0.842 67 E CB 2.241 31.852 29.700 -0.147 0.000 1.144 67 E HN 0.061 nan 8.360 nan 0.000 0.397 68 I N 2.668 123.129 120.570 -0.181 0.000 2.352 68 I HA 0.020 4.190 4.170 -0.000 0.000 0.290 68 I C -0.040 175.951 176.117 -0.211 0.000 1.036 68 I CA 0.092 61.308 61.300 -0.140 0.000 1.336 68 I CB 0.228 38.047 38.000 -0.303 0.000 1.407 68 I HN 0.624 nan 8.210 nan 0.000 0.497 69 Y N 4.892 125.217 120.300 0.042 0.000 2.458 69 Y HA 0.520 5.070 4.550 -0.001 0.000 0.254 69 Y C 0.925 177.074 175.900 0.415 0.000 1.120 69 Y CA -0.092 58.074 58.100 0.109 0.000 1.282 69 Y CB 0.584 39.039 38.460 -0.008 0.000 1.109 69 Y HN 0.630 nan 8.280 nan 0.000 0.526 70 A N 0.144 123.241 122.820 0.461 0.000 2.577 70 A HA 0.513 4.833 4.320 -0.000 0.000 0.297 70 A C -1.451 176.364 177.584 0.385 0.000 1.060 70 A CA -0.944 51.401 52.037 0.514 0.000 0.697 70 A CB 1.374 20.757 19.000 0.638 0.000 1.281 70 A HN -0.035 nan 8.150 nan 0.000 0.402 71 K N 1.439 122.059 120.400 0.366 0.000 2.323 71 K HA 0.765 5.084 4.320 -0.000 0.000 0.259 71 K C -0.848 175.910 176.600 0.264 0.000 0.947 71 K CA -0.286 56.235 56.287 0.390 0.000 0.819 71 K CB 1.664 34.421 32.500 0.429 0.000 1.109 71 K HN 1.224 nan 8.250 nan 0.000 0.429 72 A N 5.125 128.035 122.820 0.150 0.000 2.374 72 A HA 0.615 4.935 4.320 -0.000 0.000 0.305 72 A C -1.153 176.386 177.584 -0.074 0.000 1.053 72 A CA -0.831 51.220 52.037 0.023 0.000 0.726 72 A CB 0.661 19.674 19.000 0.021 0.000 1.229 72 A HN 0.694 nan 8.150 nan 0.000 0.431 73 I N 2.364 122.860 120.570 -0.123 0.000 2.389 73 I HA 0.447 4.617 4.170 -0.000 0.000 0.288 73 I C 0.407 176.323 176.117 -0.334 0.000 0.999 73 I CA -0.150 60.991 61.300 -0.265 0.000 1.129 73 I CB 2.127 40.044 38.000 -0.139 0.000 1.288 73 I HN 0.629 nan 8.210 nan 0.000 0.444 74 S N 5.232 120.649 115.700 -0.472 0.000 2.532 74 S HA 0.775 5.245 4.470 -0.000 0.000 0.301 74 S C -0.926 173.373 174.600 -0.501 0.000 1.083 74 S CA -0.668 57.324 58.200 -0.346 0.000 1.025 74 S CB 1.349 64.425 63.200 -0.206 0.000 1.056 74 S HN 0.296 nan 8.310 nan 0.000 0.494 75 F N 0.716 120.641 119.950 -0.043 0.000 2.499 75 F HA 0.479 5.005 4.527 -0.001 0.000 0.333 75 F C 0.123 175.928 175.800 0.007 0.000 1.138 75 F CA -0.470 57.545 58.000 0.025 0.000 0.945 75 F CB 2.557 41.587 39.000 0.051 0.000 1.181 75 F HN 0.566 nan 8.300 nan 0.000 0.435 76 T N 4.482 119.143 114.554 0.179 0.000 2.833 76 T HA 0.351 4.701 4.350 -0.000 0.000 0.297 76 T C -2.819 171.943 174.700 0.103 0.000 1.015 76 T CA -1.786 60.383 62.100 0.115 0.000 0.963 76 T CB 1.379 70.308 68.868 0.102 0.000 0.955 76 T HN 0.081 nan 8.240 nan 0.000 0.449 77 P HA 0.222 nan 4.420 nan 0.000 0.271 77 P C 0.697 178.016 177.300 0.033 0.000 1.220 77 P CA -0.316 62.816 63.100 0.053 0.000 0.768 77 P CB 0.685 32.402 31.700 0.028 0.000 0.848 78 L N 2.406 123.653 121.223 0.039 0.000 2.179 78 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 78 L C 2.175 179.051 176.870 0.009 0.000 1.096 78 L CA 1.254 56.113 54.840 0.031 0.000 0.779 78 L CB -0.629 41.455 42.059 0.041 0.000 0.922 78 L HN 0.418 nan 8.230 nan 0.000 0.443 79 K N 0.638 121.042 120.400 0.007 0.000 2.211 79 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 79 K C 2.057 178.648 176.600 -0.015 0.000 1.047 79 K CA 1.007 57.293 56.287 -0.001 0.000 0.935 79 K CB -0.089 32.411 32.500 0.001 0.000 0.728 79 K HN 0.128 nan 8.250 nan 0.000 0.452 80 R N 0.423 120.908 120.500 -0.026 0.000 2.339 80 R HA -0.004 4.335 4.340 -0.000 0.000 0.199 80 R C -0.427 175.817 176.300 -0.095 0.000 1.018 80 R CA 0.273 56.344 56.100 -0.047 0.000 1.036 80 R CB 0.154 30.423 30.300 -0.051 0.000 0.899 80 R HN -0.113 nan 8.270 nan 0.000 0.473 81 L N 1.076 122.246 121.223 -0.088 0.000 2.329 81 L HA 0.288 4.628 4.340 -0.000 0.000 0.279 81 L C -0.178 176.649 176.870 -0.071 0.000 1.014 81 L CA -0.655 54.102 54.840 -0.139 0.000 0.814 81 L CB 1.807 43.824 42.059 -0.069 0.000 1.257 81 L HN 0.045 nan 8.230 nan 0.000 0.424 82 E N 2.075 122.223 120.200 -0.087 0.000 2.408 82 E HA 0.037 4.387 4.350 -0.000 0.000 0.259 82 E C 0.205 176.810 176.600 0.008 0.000 1.110 82 E CA -0.248 56.136 56.400 -0.026 0.000 0.929 82 E CB 0.731 30.419 29.700 -0.020 0.000 0.971 82 E HN 0.438 nan 8.360 nan 0.000 0.438 83 N N 0.949 119.660 118.700 0.019 0.000 2.120 83 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 83 N C 1.841 177.372 175.510 0.035 0.000 1.024 83 N CA 1.610 54.678 53.050 0.029 0.000 0.852 83 N CB -0.288 38.215 38.487 0.027 0.000 1.003 83 N HN 0.452 nan 8.380 nan 0.000 0.424 84 S N 0.091 115.814 115.700 0.037 0.000 2.402 84 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 84 S C 1.981 176.552 174.600 -0.048 0.000 1.021 84 S CA 0.333 58.567 58.200 0.056 0.000 0.974 84 S CB -0.816 62.484 63.200 0.168 0.000 0.800 84 S HN 0.353 nan 8.310 nan 0.000 0.484 85 F N 2.637 122.345 119.950 -0.404 0.000 2.113 85 F HA 0.037 4.563 4.527 -0.001 0.000 0.297 85 F C 2.805 178.495 175.800 -0.184 0.000 1.103 85 F CA 1.402 59.104 58.000 -0.497 0.000 1.248 85 F CB -0.156 38.535 39.000 -0.515 0.000 0.999 85 F HN 0.077 nan 8.300 nan 0.000 0.475 86 R N 0.567 121.181 120.500 0.190 0.000 2.096 86 R HA -0.220 4.119 4.340 -0.000 0.000 0.240 86 R C 2.099 178.427 176.300 0.045 0.000 1.139 86 R CA 2.299 58.476 56.100 0.129 0.000 0.952 86 R CB -0.380 29.967 30.300 0.078 0.000 0.854 86 R HN 0.402 nan 8.270 nan 0.000 0.436 87 E N -0.252 119.961 120.200 0.023 0.000 2.150 87 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 87 E C 1.565 178.156 176.600 -0.015 0.000 0.985 87 E CA 1.118 57.524 56.400 0.009 0.000 0.814 87 E CB 0.024 29.735 29.700 0.020 0.000 0.752 87 E HN 0.376 nan 8.360 nan 0.000 0.466 88 D N 0.590 120.964 120.400 -0.044 0.000 2.144 88 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 88 D C 1.882 178.113 176.300 -0.115 0.000 0.984 88 D CA 0.601 54.552 54.000 -0.081 0.000 0.834 88 D CB -0.084 40.650 40.800 -0.110 0.000 0.955 88 D HN 0.063 nan 8.370 nan 0.000 0.465 89 L N 0.302 121.448 121.223 -0.128 0.000 2.056 89 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 89 L C 2.048 178.895 176.870 -0.039 0.000 1.078 89 L CA 1.207 55.996 54.840 -0.085 0.000 0.749 89 L CB -0.314 41.743 42.059 -0.004 0.000 0.901 89 L HN -0.058 nan 8.230 nan 0.000 0.433 90 M N -0.889 118.701 119.600 -0.017 0.000 2.213 90 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 90 M C 2.277 178.567 176.300 -0.015 0.000 1.062 90 M CA 1.361 56.657 55.300 -0.007 0.000 1.105 90 M CB -1.201 31.402 32.600 0.005 0.000 1.385 90 M HN 0.199 nan 8.290 nan 0.000 0.417 91 R N -0.206 120.279 120.500 -0.024 0.000 2.200 91 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 91 R C 1.618 177.900 176.300 -0.030 0.000 1.127 91 R CA 1.154 57.239 56.100 -0.025 0.000 0.989 91 R CB -0.380 29.902 30.300 -0.029 0.000 0.869 91 R HN 0.504 nan 8.270 nan 0.000 0.459 92 A N 1.216 124.013 122.820 -0.038 0.000 3.810 92 A HA -0.285 4.034 4.320 -0.000 0.000 0.245 92 A C 1.095 178.651 177.584 -0.047 0.000 0.706 92 A CA 1.861 53.873 52.037 -0.042 0.000 1.286 92 A CB -1.839 17.141 19.000 -0.034 0.000 1.169 92 A HN 0.600 nan 8.150 nan 0.000 0.691 93 D N -0.222 120.154 120.400 -0.039 0.000 2.395 93 D HA 0.389 5.029 4.640 -0.000 0.000 0.213 93 D C 0.314 176.593 176.300 -0.036 0.000 1.110 93 D CA 0.163 54.142 54.000 -0.034 0.000 0.835 93 D CB -0.494 40.291 40.800 -0.025 0.000 0.965 93 D HN 0.650 nan 8.370 nan 0.000 0.505 94 I N 1.563 122.105 120.570 -0.048 0.000 2.315 94 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 94 I C -2.217 173.862 176.117 -0.063 0.000 1.006 94 I CA -2.164 59.103 61.300 -0.055 0.000 1.265 94 I CB 1.169 39.129 38.000 -0.067 0.000 1.387 94 I HN -0.333 nan 8.210 nan 0.000 0.475 95 P HA 0.168 nan 4.420 nan 0.000 0.269 95 P C 0.928 178.197 177.300 -0.051 0.000 1.209 95 P CA -0.134 62.944 63.100 -0.037 0.000 0.776 95 P CB 0.883 32.575 31.700 -0.014 0.000 0.876 96 I N 1.311 121.858 120.570 -0.039 0.000 2.208 96 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 96 I C 2.444 178.561 176.117 -0.000 0.000 1.097 96 I CA 2.005 63.286 61.300 -0.032 0.000 1.363 96 I CB -1.046 36.961 38.000 0.012 0.000 1.051 96 I HN 0.537 nan 8.210 nan 0.000 0.413 97 G N 0.758 109.571 108.800 0.023 0.000 2.469 97 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.220 97 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.220 97 G C 1.743 176.650 174.900 0.012 0.000 1.136 97 G CA 0.924 46.044 45.100 0.034 0.000 0.759 97 G HN 0.335 nan 8.290 nan 0.000 0.562 98 K N -0.140 120.250 120.400 -0.015 0.000 2.103 98 K HA 0.120 4.439 4.320 -0.000 0.000 0.204 98 K C 2.481 179.049 176.600 -0.053 0.000 1.052 98 K CA 0.534 56.801 56.287 -0.033 0.000 0.945 98 K CB -0.179 32.297 32.500 -0.041 0.000 0.722 98 K HN 0.366 nan 8.250 nan 0.000 0.443 99 I N 0.819 121.333 120.570 -0.092 0.000 2.226 99 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 99 I C 2.407 178.528 176.117 0.007 0.000 1.100 99 I CA 1.175 62.379 61.300 -0.160 0.000 1.374 99 I CB -0.160 37.531 38.000 -0.515 0.000 1.057 99 I HN 0.240 nan 8.210 nan 0.000 0.413 100 M N -0.116 119.523 119.600 0.066 0.000 2.117 100 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 100 M C 2.518 178.895 176.300 0.127 0.000 1.065 100 M CA 1.780 57.200 55.300 0.202 0.000 1.114 100 M CB -0.539 32.166 32.600 0.175 0.000 1.361 100 M HN 0.134 nan 8.290 nan 0.000 0.408 101 R N 0.240 120.774 120.500 0.055 0.000 2.080 101 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 101 R C 2.383 178.676 176.300 -0.012 0.000 1.137 101 R CA 1.263 57.375 56.100 0.020 0.000 0.943 101 R CB -0.425 29.873 30.300 -0.003 0.000 0.846 101 R HN 0.221 nan 8.270 nan 0.000 0.431 102 K N 0.134 120.491 120.400 -0.072 0.000 2.152 102 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 102 K C 1.152 177.552 176.600 -0.333 0.000 1.048 102 K CA 1.352 57.505 56.287 -0.223 0.000 0.933 102 K CB 0.011 32.313 32.500 -0.331 0.000 0.721 102 K HN 0.450 nan 8.250 nan 0.000 0.447 103 H N -0.099 118.993 119.070 0.037 0.000 2.520 103 H HA 0.133 4.688 4.556 -0.000 0.000 0.284 103 H C -0.329 175.042 175.328 0.070 0.000 1.037 103 H CA -0.084 56.011 56.048 0.079 0.000 1.168 103 H CB 0.004 29.873 29.762 0.178 0.000 1.497 103 H HN 0.266 nan 8.280 nan 0.000 0.547 104 N N 0.989 119.754 118.700 0.109 0.000 2.725 104 N HA -0.175 4.564 4.740 -0.000 0.000 0.251 104 N C -0.679 174.892 175.510 0.101 0.000 1.031 104 N CA 0.054 53.154 53.050 0.084 0.000 0.720 104 N CB -1.232 37.294 38.487 0.065 0.000 0.930 104 N HN 0.366 nan 8.380 nan 0.000 0.543 105 I N 1.251 121.881 120.570 0.102 0.000 2.436 105 I HA 0.000 4.170 4.170 -0.000 0.000 0.289 105 I C 0.750 176.926 176.117 0.097 0.000 1.083 105 I CA 0.258 61.589 61.300 0.051 0.000 1.372 105 I CB 0.396 38.362 38.000 -0.057 0.000 1.408 105 I HN 0.128 nan 8.210 nan 0.000 0.516 106 E N 6.192 126.495 120.200 0.171 0.000 2.229 106 E HA 0.619 4.969 4.350 -0.000 0.000 0.283 106 E C -0.403 176.335 176.600 0.231 0.000 1.030 106 E CA -0.413 56.082 56.400 0.158 0.000 0.836 106 E CB 1.418 31.190 29.700 0.119 0.000 1.068 106 E HN 0.710 nan 8.360 nan 0.000 0.401 107 A N 3.372 126.277 122.820 0.141 0.000 2.583 107 A HA 0.756 5.075 4.320 -0.000 0.000 0.289 107 A C -1.000 176.629 177.584 0.074 0.000 1.151 107 A CA -0.976 51.142 52.037 0.134 0.000 0.695 107 A CB 1.553 20.631 19.000 0.130 0.000 1.290 107 A HN 0.709 nan 8.150 nan 0.000 0.419 108 R N -0.279 120.259 120.500 0.064 0.000 2.869 108 R HA 0.851 5.191 4.340 -0.000 0.000 0.263 108 R C -0.768 175.560 176.300 0.046 0.000 1.066 108 R CA -0.917 55.205 56.100 0.038 0.000 0.960 108 R CB 1.653 31.967 30.300 0.023 0.000 1.221 108 R HN 0.732 nan 8.270 nan 0.000 0.474 109 R N 0.749 121.260 120.500 0.019 0.000 2.513 109 R HA 0.255 4.595 4.340 -0.000 0.000 0.301 109 R C -1.222 175.085 176.300 0.013 0.000 0.968 109 R CA -0.470 55.641 56.100 0.019 0.000 0.872 109 R CB 2.040 32.288 30.300 -0.087 0.000 1.177 109 R HN 0.763 nan 8.270 nan 0.000 0.444 110 E N 5.441 125.679 120.200 0.064 0.000 2.149 110 E HA 0.227 4.577 4.350 -0.000 0.000 0.255 110 E C -0.543 176.098 176.600 0.069 0.000 0.888 110 E CA -0.474 55.955 56.400 0.048 0.000 0.742 110 E CB 1.561 31.289 29.700 0.047 0.000 1.164 110 E HN 0.514 nan 8.360 nan 0.000 0.422 111 I N 3.785 124.372 120.570 0.028 0.000 2.421 111 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 111 I C 1.578 177.714 176.117 0.033 0.000 1.089 111 I CA 0.265 61.581 61.300 0.027 0.000 1.354 111 I CB 0.375 38.367 38.000 -0.012 0.000 1.413 111 I HN 0.401 nan 8.210 nan 0.000 0.513 112 R N 5.014 125.518 120.500 0.008 0.000 2.100 112 R HA 0.033 4.373 4.340 -0.000 0.000 0.220 112 R C -0.552 175.870 176.300 0.202 0.000 1.091 112 R CA 0.774 56.914 56.100 0.066 0.000 0.986 112 R CB 0.222 30.541 30.300 0.031 0.000 0.888 112 R HN 0.759 nan 8.270 nan 0.000 0.444 113 W N -1.632 119.689 121.300 0.034 0.000 3.248 113 W HA 0.559 5.218 4.660 -0.001 0.000 0.311 113 W C -1.685 174.843 176.519 0.015 0.000 1.258 113 W CA -1.241 56.115 57.345 0.018 0.000 1.191 113 W CB 0.928 30.391 29.460 0.004 0.000 1.389 113 W HN -0.277 nan 8.180 nan 0.000 0.561 114 S N 2.415 118.339 115.700 0.373 0.000 2.652 114 S HA 0.741 5.211 4.470 -0.000 0.000 0.273 114 S C -1.299 173.435 174.600 0.223 0.000 1.172 114 S CA -0.861 57.484 58.200 0.242 0.000 1.009 114 S CB 0.316 63.586 63.200 0.115 0.000 1.094 114 S HN 0.929 nan 8.310 nan 0.000 0.471 115 R N 1.539 122.171 120.500 0.220 0.000 2.643 115 R HA 0.708 5.048 4.340 -0.000 0.000 0.269 115 R C -1.877 174.487 176.300 0.107 0.000 1.037 115 R CA -1.012 55.171 56.100 0.138 0.000 0.894 115 R CB 0.830 31.191 30.300 0.100 0.000 1.238 115 R HN 0.257 nan 8.270 nan 0.000 0.459 116 V N 2.506 122.461 119.914 0.069 0.000 2.461 116 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 116 V C 0.037 176.159 176.094 0.046 0.000 1.047 116 V CA 0.018 62.349 62.300 0.052 0.000 0.955 116 V CB 0.768 32.606 31.823 0.024 0.000 0.988 116 V HN 0.917 nan 8.190 nan 0.000 0.471 117 E N 2.913 123.149 120.200 0.060 0.000 2.429 117 E HA 0.531 4.881 4.350 -0.000 0.000 0.276 117 E C -0.927 175.700 176.600 0.045 0.000 0.953 117 E CA -1.020 55.409 56.400 0.048 0.000 0.787 117 E CB 2.111 31.846 29.700 0.058 0.000 1.307 117 E HN 0.557 nan 8.360 nan 0.000 0.458 118 E N 0.958 121.173 120.200 0.026 0.000 2.290 118 E HA 0.334 4.684 4.350 -0.000 0.000 0.277 118 E C -0.670 175.938 176.600 0.013 0.000 1.035 118 E CA -0.375 56.035 56.400 0.016 0.000 0.873 118 E CB 0.815 30.518 29.700 0.005 0.000 1.029 118 E HN 0.563 nan 8.360 nan 0.000 0.419 119 A N 4.789 127.612 122.820 0.005 0.000 2.477 119 A HA 0.062 4.382 4.320 -0.000 0.000 0.246 119 A C -0.063 177.497 177.584 -0.039 0.000 1.078 119 A CA -0.373 51.646 52.037 -0.029 0.000 0.770 119 A CB 0.177 19.152 19.000 -0.041 0.000 1.011 119 A HN 0.822 nan 8.150 nan 0.000 0.494 120 D N 1.686 122.052 120.400 -0.058 0.000 2.363 120 D HA 0.025 4.664 4.640 -0.000 0.000 0.240 120 D C 0.932 177.203 176.300 -0.048 0.000 1.236 120 D CA -0.618 53.354 54.000 -0.047 0.000 0.927 120 D CB 0.327 41.099 40.800 -0.047 0.000 1.150 120 D HN 0.183 nan 8.370 nan 0.000 0.458 121 L N 1.219 122.421 121.223 -0.035 0.000 2.042 121 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 121 L C 2.281 179.130 176.870 -0.034 0.000 1.076 121 L CA 2.401 57.224 54.840 -0.030 0.000 0.749 121 L CB -1.648 40.399 42.059 -0.021 0.000 0.893 121 L HN 0.681 nan 8.230 nan 0.000 0.432 122 A N -1.056 121.742 122.820 -0.036 0.000 1.902 122 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 122 A C 2.234 179.790 177.584 -0.047 0.000 1.181 122 A CA 1.829 53.846 52.037 -0.033 0.000 0.623 122 A CB -0.847 18.138 19.000 -0.026 0.000 0.818 122 A HN 0.440 nan 8.150 nan 0.000 0.443 123 L N -0.262 120.912 121.223 -0.082 0.000 2.027 123 L HA 0.015 4.355 4.340 -0.000 0.000 0.206 123 L C 2.677 179.494 176.870 -0.089 0.000 1.074 123 L CA 2.157 56.924 54.840 -0.121 0.000 0.745 123 L CB -0.959 40.959 42.059 -0.236 0.000 0.898 123 L HN 0.335 nan 8.230 nan 0.000 0.433 124 A N -0.047 122.730 122.820 -0.072 0.000 1.892 124 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 124 A C 2.249 179.804 177.584 -0.049 0.000 1.188 124 A CA 2.354 54.360 52.037 -0.052 0.000 0.631 124 A CB -0.606 18.372 19.000 -0.037 0.000 0.822 124 A HN 0.589 nan 8.150 nan 0.000 0.447 125 K N -0.397 119.978 120.400 -0.041 0.000 2.026 125 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 125 K C 2.143 178.718 176.600 -0.041 0.000 1.048 125 K CA 1.562 57.828 56.287 -0.034 0.000 0.929 125 K CB -0.313 32.173 32.500 -0.022 0.000 0.713 125 K HN 0.776 nan 8.250 nan 0.000 0.439 126 E N 1.745 121.923 120.200 -0.037 0.000 2.085 126 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 126 E C 1.954 178.481 176.600 -0.122 0.000 0.994 126 E CA 1.059 57.438 56.400 -0.036 0.000 0.801 126 E CB -0.108 29.604 29.700 0.020 0.000 0.743 126 E HN 0.265 nan 8.360 nan 0.000 0.453 127 L N -0.311 120.839 121.223 -0.121 0.000 2.313 127 L HA 0.128 4.468 4.340 -0.000 0.000 0.214 127 L C 1.498 178.280 176.870 -0.146 0.000 1.119 127 L CA 0.500 55.243 54.840 -0.161 0.000 0.809 127 L CB -0.172 41.828 42.059 -0.098 0.000 0.933 127 L HN 0.501 nan 8.230 nan 0.000 0.449 128 G N 1.608 110.346 108.800 -0.103 0.000 2.212 128 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.255 128 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.255 128 G C 0.147 175.002 174.900 -0.076 0.000 1.062 128 G CA 0.371 45.419 45.100 -0.086 0.000 0.815 128 G HN 0.447 nan 8.290 nan 0.000 0.497 129 I N -3.140 117.393 120.570 -0.062 0.000 2.577 129 I HA 0.866 5.036 4.170 -0.000 0.000 0.305 129 I C 0.925 177.024 176.117 -0.030 0.000 0.986 129 I CA -0.745 60.527 61.300 -0.046 0.000 1.189 129 I CB 1.782 39.763 38.000 -0.032 0.000 1.355 129 I HN 0.097 nan 8.210 nan 0.000 0.476 130 A N 3.069 125.876 122.820 -0.021 0.000 1.909 130 A HA 0.082 4.402 4.320 -0.000 0.000 0.210 130 A C 0.721 178.302 177.584 -0.005 0.000 1.273 130 A CA 0.449 52.478 52.037 -0.013 0.000 0.654 130 A CB -0.515 18.479 19.000 -0.011 0.000 0.945 130 A HN 0.846 nan 8.150 nan 0.000 0.471 131 D N -0.017 120.385 120.400 0.002 0.000 2.401 131 D HA 0.191 4.831 4.640 -0.000 0.000 0.254 131 D C 0.955 177.260 176.300 0.009 0.000 1.192 131 D CA 0.215 54.221 54.000 0.011 0.000 0.885 131 D CB 0.469 41.283 40.800 0.023 0.000 1.147 131 D HN 0.206 nan 8.370 nan 0.000 0.478 132 R N 2.621 123.125 120.500 0.006 0.000 2.310 132 R HA 0.122 4.462 4.340 -0.000 0.000 0.202 132 R C 0.364 176.673 176.300 0.015 0.000 0.933 132 R CA -0.111 55.992 56.100 0.004 0.000 1.054 132 R CB 0.303 30.601 30.300 -0.003 0.000 0.985 132 R HN 0.283 nan 8.270 nan 0.000 0.489 133 R N 1.393 121.904 120.500 0.019 0.000 2.449 133 R HA 0.075 4.414 4.340 -0.000 0.000 0.296 133 R C -0.084 176.245 176.300 0.049 0.000 1.047 133 R CA 0.086 56.200 56.100 0.022 0.000 1.018 133 R CB 0.824 31.123 30.300 -0.001 0.000 0.962 133 R HN -0.064 nan 8.270 nan 0.000 0.428 134 V N 0.848 120.808 119.914 0.077 0.000 2.914 134 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 134 V C -0.039 176.132 176.094 0.129 0.000 1.084 134 V CA -1.178 61.204 62.300 0.136 0.000 0.963 134 V CB 1.978 33.922 31.823 0.202 0.000 1.025 134 V HN 0.566 nan 8.190 nan 0.000 0.432 135 I N 3.041 123.699 120.570 0.147 0.000 2.352 135 I HA 0.419 4.588 4.170 -0.000 0.000 0.290 135 I C 0.573 176.703 176.117 0.022 0.000 1.036 135 I CA 0.492 61.864 61.300 0.121 0.000 1.336 135 I CB 1.506 39.640 38.000 0.222 0.000 1.407 135 I HN 0.840 nan 8.210 nan 0.000 0.497 136 S N 7.116 122.853 115.700 0.062 0.000 2.475 136 S HA 0.708 5.178 4.470 -0.000 0.000 0.298 136 S C -0.558 174.064 174.600 0.037 0.000 1.119 136 S CA -0.673 57.510 58.200 -0.029 0.000 1.085 136 S CB 0.690 64.018 63.200 0.213 0.000 1.028 136 S HN 0.583 nan 8.310 nan 0.000 0.489 137 R N 2.854 123.190 120.500 -0.273 0.000 2.740 137 R HA 0.522 4.861 4.340 -0.000 0.000 0.273 137 R C -1.223 174.574 176.300 -0.838 0.000 0.998 137 R CA -1.008 54.844 56.100 -0.413 0.000 0.900 137 R CB 1.505 31.694 30.300 -0.187 0.000 1.223 137 R HN 0.619 nan 8.270 nan 0.000 0.466 138 N N 1.767 119.701 118.700 -1.276 0.000 2.260 138 N HA 0.369 5.108 4.740 -0.000 0.000 0.293 138 N C -1.764 173.420 175.510 -0.543 0.000 1.058 138 N CA -0.397 51.962 53.050 -1.152 0.000 0.824 138 N CB 2.293 39.547 38.487 -2.055 0.000 1.551 138 N HN 0.618 nan 8.380 nan 0.000 0.475 139 Y N 0.197 120.264 120.300 -0.389 0.000 2.609 139 Y HA 0.535 5.085 4.550 0.001 0.000 0.336 139 Y C -1.567 174.256 175.900 -0.127 0.000 1.129 139 Y CA -1.129 56.843 58.100 -0.213 0.000 1.040 139 Y CB 0.824 39.192 38.460 -0.153 0.000 1.310 139 Y HN 0.226 nan 8.280 nan 0.000 0.460 140 N N 2.297 121.054 118.700 0.095 0.000 2.421 140 N HA 0.442 5.181 4.740 -0.000 0.000 0.285 140 N C -1.023 174.595 175.510 0.180 0.000 1.027 140 N CA -0.476 52.609 53.050 0.057 0.000 0.918 140 N CB 2.041 40.552 38.487 0.039 0.000 1.152 140 N HN 0.715 nan 8.380 nan 0.000 0.485 141 I N 3.166 123.823 120.570 0.145 0.000 2.352 141 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 141 I C 0.026 176.201 176.117 0.096 0.000 1.036 141 I CA -0.389 61.001 61.300 0.149 0.000 1.336 141 I CB 0.633 38.723 38.000 0.151 0.000 1.407 141 I HN 0.173 nan 8.210 nan 0.000 0.497 142 I N 6.501 127.126 120.570 0.092 0.000 2.336 142 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 142 I C -0.312 175.873 176.117 0.113 0.000 0.991 142 I CA -0.353 60.992 61.300 0.075 0.000 1.227 142 I CB 0.896 38.924 38.000 0.046 0.000 1.366 142 I HN 0.557 nan 8.210 nan 0.000 0.466 143 H N 6.091 125.152 119.070 -0.016 0.000 2.667 143 H HA 0.469 5.024 4.556 -0.001 0.000 0.353 143 H C -0.129 175.179 175.328 -0.033 0.000 1.072 143 H CA -0.588 55.444 56.048 -0.027 0.000 1.214 143 H CB 1.031 30.759 29.762 -0.056 0.000 1.600 143 H HN 0.507 nan 8.280 nan 0.000 0.527 144 R N 3.481 123.674 120.500 -0.512 0.000 3.516 144 R HA -0.218 4.122 4.340 -0.000 0.000 0.271 144 R C 0.874 177.079 176.300 -0.158 0.000 1.098 144 R CA 1.019 56.901 56.100 -0.363 0.000 0.732 144 R CB -1.858 28.185 30.300 -0.428 0.000 1.152 144 R HN 1.213 nan 8.270 nan 0.000 0.455 145 G N -1.200 107.541 108.800 -0.099 0.000 2.179 145 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 145 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 145 G C -0.033 174.849 174.900 -0.029 0.000 0.977 145 G CA 0.734 45.804 45.100 -0.051 0.000 0.641 145 G HN 0.217 nan 8.290 nan 0.000 0.533 146 K N -0.092 120.294 120.400 -0.023 0.000 2.385 146 K HA 0.628 4.948 4.320 -0.000 0.000 0.248 146 K C 0.277 176.886 176.600 0.015 0.000 0.955 146 K CA -0.850 55.433 56.287 -0.006 0.000 0.816 146 K CB 2.292 34.784 32.500 -0.012 0.000 1.250 146 K HN 0.158 nan 8.250 nan 0.000 0.434 147 V N 3.585 123.507 119.914 0.013 0.000 2.493 147 V HA -0.060 4.060 4.120 -0.000 0.000 0.292 147 V C 1.589 177.695 176.094 0.020 0.000 1.016 147 V CA 0.172 62.484 62.300 0.020 0.000 1.097 147 V CB 0.208 32.037 31.823 0.010 0.000 0.947 147 V HN 0.627 nan 8.190 nan 0.000 0.479 148 L N 6.568 127.809 121.223 0.029 0.000 2.168 148 L HA 0.427 4.767 4.340 -0.000 0.000 0.203 148 L C 0.494 177.368 176.870 0.007 0.000 1.078 148 L CA 1.653 56.491 54.840 -0.002 0.000 0.780 148 L CB 0.346 42.397 42.059 -0.013 0.000 0.939 148 L HN 0.574 nan 8.230 nan 0.000 0.451 149 I N -0.043 120.543 120.570 0.026 0.000 2.644 149 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 149 I C -1.064 175.045 176.117 -0.013 0.000 1.180 149 I CA -0.567 60.748 61.300 0.026 0.000 1.040 149 I CB 1.643 39.660 38.000 0.028 0.000 1.255 149 I HN -0.024 nan 8.210 nan 0.000 0.422 150 N N 6.676 125.381 118.700 0.009 0.000 2.438 150 N HA 0.610 5.349 4.740 -0.000 0.000 0.282 150 N C -1.490 173.943 175.510 -0.128 0.000 1.037 150 N CA -0.261 52.752 53.050 -0.062 0.000 0.942 150 N CB 1.558 40.051 38.487 0.010 0.000 1.136 150 N HN 0.553 nan 8.380 nan 0.000 0.481 151 I N 1.761 122.077 120.570 -0.423 0.000 2.465 151 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 151 I C -0.298 175.497 176.117 -0.537 0.000 1.014 151 I CA -0.506 60.477 61.300 -0.528 0.000 1.093 151 I CB 2.246 39.748 38.000 -0.831 0.000 1.267 151 I HN 0.327 nan 8.210 nan 0.000 0.431 152 T N 5.029 119.374 114.554 -0.348 0.000 2.792 152 T HA 0.444 4.794 4.350 -0.000 0.000 0.280 152 T C -0.689 173.767 174.700 -0.406 0.000 0.990 152 T CA -0.693 61.171 62.100 -0.393 0.000 0.960 152 T CB 1.230 69.990 68.868 -0.179 0.000 0.939 152 T HN 0.464 nan 8.240 nan 0.000 0.439 153 E N 1.789 121.635 120.200 -0.589 0.000 2.238 153 E HA 0.552 4.902 4.350 -0.000 0.000 0.267 153 E C -1.288 174.715 176.600 -0.996 0.000 0.887 153 E CA -0.718 55.327 56.400 -0.592 0.000 0.769 153 E CB 1.801 31.186 29.700 -0.524 0.000 1.187 153 E HN 0.439 nan 8.360 nan 0.000 0.416 154 F N 2.092 121.841 119.950 -0.334 0.000 2.493 154 F HA 0.459 4.985 4.527 -0.000 0.000 0.329 154 F C -0.716 174.950 175.800 -0.223 0.000 1.126 154 F CA -0.883 56.949 58.000 -0.279 0.000 0.937 154 F CB 0.839 39.811 39.000 -0.047 0.000 1.146 154 F HN 0.305 nan 8.300 nan 0.000 0.442 155 F N 3.711 123.824 119.950 0.272 0.000 2.426 155 F HA 0.483 5.010 4.527 0.001 0.000 0.348 155 F C -2.475 173.500 175.800 0.293 0.000 1.124 155 F CA -3.711 54.465 58.000 0.294 0.000 1.008 155 F CB 1.064 40.134 39.000 0.117 0.000 1.139 155 F HN 0.158 nan 8.300 nan 0.000 0.452 156 P HA 0.172 nan 4.420 nan 0.000 0.280 156 P C 0.619 178.148 177.300 0.381 0.000 1.300 156 P CA -0.125 63.146 63.100 0.285 0.000 0.785 156 P CB 0.769 32.538 31.700 0.116 0.000 0.874 157 M N 2.507 122.272 119.600 0.275 0.000 2.195 157 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 157 M C 1.835 178.367 176.300 0.386 0.000 1.066 157 M CA 2.152 57.605 55.300 0.254 0.000 1.089 157 M CB -0.842 31.668 32.600 -0.151 0.000 1.377 157 M HN 0.411 nan 8.290 nan 0.000 0.411 158 E N 0.658 120.980 120.200 0.203 0.000 2.338 158 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 158 E C 1.620 178.276 176.600 0.094 0.000 1.007 158 E CA 0.736 57.220 56.400 0.140 0.000 0.849 158 E CB -0.208 29.525 29.700 0.056 0.000 0.774 158 E HN 0.519 nan 8.360 nan 0.000 0.506 159 R N -0.230 120.288 120.500 0.031 0.000 2.310 159 R HA 0.198 4.538 4.340 -0.000 0.000 0.202 159 R C -0.229 175.944 176.300 -0.211 0.000 0.933 159 R CA 0.101 56.071 56.100 -0.218 0.000 1.054 159 R CB 0.161 30.049 30.300 -0.687 0.000 0.985 159 R HN 0.135 nan 8.270 nan 0.000 0.489 160 F N 0.000 120.063 119.950 0.189 0.000 2.286 160 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 160 F CA 0.000 58.075 58.000 0.126 0.000 1.383 160 F CB 0.000 39.079 39.000 0.132 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574