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 2hyq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 L N 3.919 125.154 121.223 0.020 0.000 2.410 2 L HA 0.692 5.031 4.340 -0.001 0.000 0.273 2 L C 0.902 177.784 176.870 0.019 0.000 1.144 2 L CA 1.041 55.900 54.840 0.032 0.000 0.863 2 L CB 1.052 43.139 42.059 0.046 0.000 1.140 2 L HN 0.908 nan 8.230 nan 0.000 0.463 3 T N 2.042 116.613 114.554 0.029 0.000 2.843 3 T HA 0.711 5.060 4.350 -0.001 0.000 0.302 3 T C -1.307 173.452 174.700 0.099 0.000 1.232 3 T CA -0.652 61.471 62.100 0.038 0.000 1.009 3 T CB 1.179 70.054 68.868 0.011 0.000 1.254 3 T HN 0.830 nan 8.240 nan 0.000 0.504 4 H N 0.532 119.569 119.070 -0.055 0.000 2.930 4 H HA 0.816 5.371 4.556 -0.001 0.000 0.371 4 H C -1.124 174.138 175.328 -0.109 0.000 1.169 4 H CA -0.926 55.080 56.048 -0.070 0.000 1.157 4 H CB 1.536 31.249 29.762 -0.082 0.000 1.789 4 H HN 0.634 nan 8.280 nan 0.000 0.547 5 R N 2.634 123.001 120.500 -0.223 0.000 2.621 5 R HA 0.286 4.626 4.340 -0.001 0.000 0.284 5 R C -1.276 174.665 176.300 -0.598 0.000 0.998 5 R CA -1.125 54.675 56.100 -0.499 0.000 0.895 5 R CB 2.414 32.441 30.300 -0.455 0.000 1.195 5 R HN 0.698 nan 8.270 nan 0.000 0.450 6 K N 3.296 123.283 120.400 -0.688 0.000 2.185 6 K HA 0.385 4.704 4.320 -0.001 0.000 0.269 6 K C -1.326 174.784 176.600 -0.817 0.000 0.987 6 K CA -0.299 55.675 56.287 -0.523 0.000 0.865 6 K CB 0.673 33.013 32.500 -0.267 0.000 1.090 6 K HN 0.273 nan 8.250 nan 0.000 0.450 7 F N 2.447 122.385 119.950 -0.020 0.000 2.508 7 F HA 0.629 5.156 4.527 0.000 0.000 0.325 7 F C 0.913 176.711 175.800 -0.004 0.000 1.090 7 F CA 0.141 58.133 58.000 -0.012 0.000 0.945 7 F CB 2.076 41.072 39.000 -0.006 0.000 1.156 7 F HN 0.863 nan 8.300 nan 0.000 0.463 8 G N 0.901 109.789 108.800 0.147 0.000 2.472 8 G HA2 0.310 4.270 3.960 -0.001 0.000 0.205 8 G HA3 0.310 4.270 3.960 -0.001 0.000 0.205 8 G C -0.234 174.694 174.900 0.047 0.000 1.270 8 G CA -0.544 44.614 45.100 0.096 0.000 0.974 8 G HN 1.141 nan 8.290 nan 0.000 0.542 9 G N -1.650 107.174 108.800 0.041 0.000 2.583 9 G HA2 0.675 4.635 3.960 -0.001 0.000 0.280 9 G HA3 0.675 4.635 3.960 -0.001 0.000 0.280 9 G C 1.113 176.023 174.900 0.017 0.000 1.376 9 G CA 1.108 46.223 45.100 0.025 0.000 1.043 9 G HN 1.910 nan 8.290 nan 0.000 0.538 10 S N -1.359 114.350 115.700 0.014 0.000 2.559 10 S HA 0.346 4.816 4.470 -0.001 0.000 0.226 10 S C 1.181 175.791 174.600 0.017 0.000 1.000 10 S CA 0.222 58.427 58.200 0.009 0.000 0.948 10 S CB 0.381 63.582 63.200 0.001 0.000 0.870 10 S HN 0.867 nan 8.310 nan 0.000 0.497 11 G N 0.797 109.611 108.800 0.025 0.000 0.000 11 G HA2 0.511 4.471 3.960 -0.001 0.000 0.000 11 G HA3 0.511 4.471 3.960 -0.001 0.000 0.000 11 G C 0.544 175.470 174.900 0.043 0.000 0.000 11 G CA 0.068 45.187 45.100 0.032 0.000 0.000 11 G HN 1.311 nan 8.290 nan 0.000 0.000 12 G N -1.758 107.072 108.800 0.050 0.000 2.730 12 G HA2 0.264 4.224 3.960 -0.001 0.000 0.686 12 G HA3 0.264 4.224 3.960 -0.001 0.000 0.686 12 G C -0.088 174.856 174.900 0.074 0.000 1.343 12 G CA -0.021 45.122 45.100 0.071 0.000 0.826 12 G HN 1.710 nan 8.290 nan 0.000 0.582 13 S N 1.353 117.112 115.700 0.098 0.000 2.499 13 S HA 0.676 5.146 4.470 -0.001 0.000 0.279 13 S C -1.992 172.690 174.600 0.138 0.000 1.219 13 S CA -1.027 57.234 58.200 0.101 0.000 1.062 13 S CB 1.510 64.769 63.200 0.100 0.000 0.978 13 S HN 0.766 nan 8.310 nan 0.000 0.489 14 P HA 0.303 nan 4.420 nan 0.000 0.265 14 P C -0.728 176.637 177.300 0.108 0.000 1.187 14 P CA -0.067 63.041 63.100 0.012 0.000 0.766 14 P CB 0.023 31.723 31.700 0.000 0.000 0.820 15 F N -1.302 118.668 119.950 0.033 0.000 2.626 15 F HA 0.729 5.256 4.527 -0.001 0.000 0.311 15 F C -0.761 175.047 175.800 0.015 0.000 1.088 15 F CA -1.235 56.785 58.000 0.032 0.000 0.949 15 F CB 1.262 40.282 39.000 0.032 0.000 1.322 15 F HN 0.214 nan 8.300 nan 0.000 0.461 16 S N 0.326 116.160 115.700 0.224 0.000 2.503 16 S HA 0.573 5.043 4.470 -0.001 0.000 0.301 16 S C 0.836 175.575 174.600 0.232 0.000 1.087 16 S CA -0.042 58.214 58.200 0.095 0.000 1.042 16 S CB 1.314 64.500 63.200 -0.024 0.000 1.043 16 S HN 1.267 nan 8.310 nan 0.000 0.489 17 G N 2.408 111.305 108.800 0.162 0.000 2.443 17 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.219 17 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.219 17 G C 0.459 175.408 174.900 0.081 0.000 1.131 17 G CA 0.317 45.503 45.100 0.143 0.000 0.775 17 G HN 0.594 nan 8.290 nan 0.000 0.547 18 L N 2.358 123.592 121.223 0.019 0.000 2.334 18 L HA 0.401 4.741 4.340 -0.001 0.000 0.286 18 L C 1.443 178.350 176.870 0.061 0.000 1.108 18 L CA 0.149 54.989 54.840 -0.001 0.000 0.875 18 L CB 0.893 42.872 42.059 -0.133 0.000 1.246 18 L HN 0.081 nan 8.230 nan 0.000 0.439 19 S N 1.001 116.816 115.700 0.191 0.000 2.499 19 S HA 0.252 4.721 4.470 -0.001 0.000 0.225 19 S C 0.632 175.501 174.600 0.449 0.000 1.050 19 S CA 0.273 58.651 58.200 0.298 0.000 0.928 19 S CB -0.059 63.249 63.200 0.180 0.000 0.803 19 S HN 0.685 nan 8.310 nan 0.000 0.506 20 S N 0.110 116.019 115.700 0.348 0.000 2.556 20 S HA 0.771 5.240 4.470 -0.001 0.000 0.271 20 S C -1.390 173.351 174.600 0.234 0.000 1.135 20 S CA -0.955 57.404 58.200 0.264 0.000 0.858 20 S CB 1.351 64.632 63.200 0.135 0.000 1.114 20 S HN 0.317 nan 8.310 nan 0.000 0.468 21 I N 1.571 122.235 120.570 0.158 0.000 2.569 21 I HA 0.755 4.924 4.170 -0.001 0.000 0.290 21 I C -0.238 175.904 176.117 0.041 0.000 1.088 21 I CA -0.717 60.625 61.300 0.070 0.000 1.047 21 I CB 2.044 40.028 38.000 -0.026 0.000 1.237 21 I HN 1.026 nan 8.210 nan 0.000 0.421 22 A N 5.251 128.141 122.820 0.117 0.000 2.527 22 A HA 0.945 5.264 4.320 -0.001 0.000 0.293 22 A C -1.081 176.613 177.584 0.182 0.000 1.117 22 A CA -0.646 51.514 52.037 0.205 0.000 0.723 22 A CB 2.138 21.215 19.000 0.129 0.000 1.313 22 A HN 0.654 nan 8.150 nan 0.000 0.411 23 V N -1.397 118.604 119.914 0.145 0.000 2.962 23 V HA 0.792 4.911 4.120 -0.001 0.000 0.313 23 V C -0.634 175.448 176.094 -0.020 0.000 1.099 23 V CA -1.122 61.219 62.300 0.069 0.000 0.971 23 V CB 1.810 33.708 31.823 0.126 0.000 1.028 23 V HN 0.906 nan 8.190 nan 0.000 0.430 24 R N 2.283 122.789 120.500 0.010 0.000 2.312 24 R HA 0.775 5.115 4.340 -0.001 0.000 0.311 24 R C -0.345 175.973 176.300 0.030 0.000 1.004 24 R CA -0.089 56.022 56.100 0.018 0.000 0.902 24 R CB 1.765 32.110 30.300 0.075 0.000 1.073 24 R HN 1.093 nan 8.270 nan 0.000 0.457 25 S N 0.229 115.937 115.700 0.013 0.000 2.546 25 S HA 0.768 5.237 4.470 -0.001 0.000 0.274 25 S C -0.207 174.404 174.600 0.017 0.000 1.121 25 S CA -0.455 57.767 58.200 0.037 0.000 0.887 25 S CB 2.423 65.662 63.200 0.066 0.000 1.094 25 S HN 0.680 nan 8.310 nan 0.000 0.474 26 G N 0.863 109.657 108.800 -0.010 0.000 3.009 26 G HA2 0.336 4.296 3.960 -0.001 0.000 0.183 26 G HA3 0.336 4.296 3.960 -0.001 0.000 0.183 26 G C 0.746 175.579 174.900 -0.110 0.000 1.613 26 G CA 0.226 45.294 45.100 -0.053 0.000 0.910 26 G HN 0.678 nan 8.290 nan 0.000 0.785 27 S N -0.190 115.353 115.700 -0.260 0.000 2.428 27 S HA 0.245 4.714 4.470 -0.001 0.000 0.230 27 S C 0.030 174.414 174.600 -0.359 0.000 1.014 27 S CA 1.051 58.989 58.200 -0.437 0.000 0.957 27 S CB -0.219 62.458 63.200 -0.873 0.000 0.784 27 S HN 0.320 nan 8.310 nan 0.000 0.499 28 Y N -0.772 119.459 120.300 -0.115 0.000 2.665 28 Y HA 0.541 5.090 4.550 -0.001 0.000 0.336 28 Y C -0.578 175.280 175.900 -0.069 0.000 1.085 28 Y CA -2.228 55.796 58.100 -0.127 0.000 1.096 28 Y CB 0.076 38.320 38.460 -0.358 0.000 1.301 28 Y HN -0.200 nan 8.280 nan 0.000 0.493 29 L N 2.111 123.438 121.223 0.174 0.000 2.407 29 L HA 0.166 4.506 4.340 -0.001 0.000 0.282 29 L C 0.547 177.494 176.870 0.129 0.000 1.110 29 L CA 0.344 55.262 54.840 0.130 0.000 0.863 29 L CB -0.349 41.790 42.059 0.133 0.000 1.207 29 L HN 0.604 nan 8.230 nan 0.000 0.454 30 D N 2.053 122.536 120.400 0.139 0.000 2.144 30 D HA 0.107 4.746 4.640 -0.001 0.000 0.200 30 D C 0.508 176.885 176.300 0.130 0.000 0.978 30 D CA 1.379 55.510 54.000 0.218 0.000 0.833 30 D CB 0.277 41.201 40.800 0.207 0.000 0.961 30 D HN 0.619 nan 8.370 nan 0.000 0.470 31 A N -0.458 122.391 122.820 0.049 0.000 2.612 31 A HA 0.628 4.947 4.320 -0.001 0.000 0.293 31 A C -1.723 175.836 177.584 -0.041 0.000 1.075 31 A CA -0.654 51.332 52.037 -0.085 0.000 0.680 31 A CB 1.154 19.945 19.000 -0.347 0.000 1.279 31 A HN 0.104 nan 8.150 nan 0.000 0.411 32 I N 0.768 121.315 120.570 -0.039 0.000 2.569 32 I HA 0.721 4.891 4.170 -0.001 0.000 0.296 32 I C -1.769 174.360 176.117 0.020 0.000 1.028 32 I CA -1.321 60.005 61.300 0.044 0.000 1.082 32 I CB 1.647 39.714 38.000 0.110 0.000 1.264 32 I HN 0.525 nan 8.210 nan 0.000 0.429 33 I N 7.951 128.553 120.570 0.053 0.000 2.410 33 I HA 0.409 4.578 4.170 -0.001 0.000 0.286 33 I C -0.636 175.543 176.117 0.103 0.000 1.009 33 I CA -0.003 61.323 61.300 0.044 0.000 1.111 33 I CB 1.541 39.571 38.000 0.050 0.000 1.262 33 I HN 0.328 nan 8.210 nan 0.000 0.443 34 I N 5.703 126.355 120.570 0.137 0.000 2.362 34 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 34 I C -0.357 175.840 176.117 0.132 0.000 0.994 34 I CA -0.528 60.868 61.300 0.160 0.000 1.158 34 I CB 1.261 39.382 38.000 0.202 0.000 1.315 34 I HN 0.569 nan 8.210 nan 0.000 0.451 35 D N 5.394 125.870 120.400 0.127 0.000 2.737 35 D HA -0.220 4.419 4.640 -0.001 0.000 0.233 35 D C 1.098 177.443 176.300 0.075 0.000 1.155 35 D CA 1.696 55.758 54.000 0.104 0.000 0.667 35 D CB -1.115 39.743 40.800 0.098 0.000 1.060 35 D HN 1.116 nan 8.370 nan 0.000 0.427 36 G N -2.805 106.036 108.800 0.068 0.000 2.213 36 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.236 36 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.236 36 G C 0.328 175.244 174.900 0.027 0.000 0.991 36 G CA 0.055 45.183 45.100 0.048 0.000 0.629 36 G HN 0.627 nan 8.290 nan 0.000 0.517 37 V N 1.480 121.398 119.914 0.007 0.000 2.432 37 V HA 0.516 4.636 4.120 -0.001 0.000 0.275 37 V C 0.503 176.446 176.094 -0.252 0.000 1.043 37 V CA -0.539 61.707 62.300 -0.090 0.000 0.925 37 V CB 1.344 33.128 31.823 -0.065 0.000 0.985 37 V HN 0.468 nan 8.190 nan 0.000 0.466 38 H N 4.734 123.595 119.070 -0.349 0.000 2.646 38 H HA 0.384 4.939 4.556 -0.001 0.000 0.325 38 H C -0.525 174.500 175.328 -0.504 0.000 1.075 38 H CA -0.203 55.666 56.048 -0.298 0.000 1.421 38 H CB 0.371 30.054 29.762 -0.132 0.000 1.461 38 H HN 0.700 nan 8.280 nan 0.000 0.525 39 H N 4.127 123.066 119.070 -0.219 0.000 2.970 39 H HA 0.438 4.993 4.556 -0.001 0.000 0.315 39 H C 0.339 175.548 175.328 -0.198 0.000 0.992 39 H CA 0.064 56.052 56.048 -0.100 0.000 1.363 39 H CB 1.133 30.875 29.762 -0.035 0.000 1.532 39 H HN 1.069 nan 8.280 nan 0.000 0.514 40 G N 1.382 110.197 108.800 0.025 0.000 2.315 40 G HA2 0.157 4.116 3.960 -0.001 0.000 0.296 40 G HA3 0.157 4.116 3.960 -0.001 0.000 0.296 40 G C -0.220 174.791 174.900 0.184 0.000 1.289 40 G CA -0.413 44.708 45.100 0.035 0.000 0.996 40 G HN 0.755 nan 8.290 nan 0.000 0.487 41 G N -1.590 107.302 108.800 0.153 0.000 2.606 41 G HA2 0.567 4.527 3.960 -0.001 0.000 0.262 41 G HA3 0.567 4.527 3.960 -0.001 0.000 0.262 41 G C 1.008 176.049 174.900 0.236 0.000 1.394 41 G CA 0.977 46.167 45.100 0.150 0.000 1.044 41 G HN 1.426 nan 8.290 nan 0.000 0.553 42 S N -0.706 115.066 115.700 0.119 0.000 2.540 42 S HA 0.252 4.722 4.470 -0.001 0.000 0.218 42 S C 1.359 176.016 174.600 0.095 0.000 0.977 42 S CA 0.111 58.367 58.200 0.092 0.000 0.918 42 S CB 0.395 63.607 63.200 0.020 0.000 0.806 42 S HN 0.848 nan 8.310 nan 0.000 0.496 43 G N 1.151 110.021 108.800 0.117 0.000 2.583 43 G HA2 0.467 4.426 3.960 -0.001 0.000 0.275 43 G HA3 0.467 4.426 3.960 -0.001 0.000 0.275 43 G C 0.717 175.677 174.900 0.099 0.000 1.342 43 G CA 0.012 45.182 45.100 0.118 0.000 1.030 43 G HN 0.727 nan 8.290 nan 0.000 0.520 44 G N -0.831 108.014 108.800 0.075 0.000 2.682 44 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.256 44 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.256 44 G C -0.208 174.711 174.900 0.031 0.000 1.333 44 G CA 0.366 45.492 45.100 0.043 0.000 0.904 44 G HN 1.035 nan 8.290 nan 0.000 0.569 45 N N -1.216 117.491 118.700 0.012 0.000 2.319 45 N HA 0.562 5.302 4.740 -0.001 0.000 0.305 45 N C -0.490 175.003 175.510 -0.029 0.000 1.103 45 N CA -0.810 52.239 53.050 -0.003 0.000 0.815 45 N CB 2.114 40.596 38.487 -0.008 0.000 1.288 45 N HN 0.665 nan 8.380 nan 0.000 0.493 46 L N 1.921 123.129 121.223 -0.025 0.000 2.290 46 L HA 0.409 4.748 4.340 -0.001 0.000 0.284 46 L C 0.275 177.085 176.870 -0.101 0.000 1.078 46 L CA -0.080 54.737 54.840 -0.038 0.000 0.815 46 L CB 0.363 42.425 42.059 0.004 0.000 1.162 46 L HN 0.735 nan 8.230 nan 0.000 0.435 47 S N 5.209 120.782 115.700 -0.211 0.000 2.608 47 S HA 0.562 5.032 4.470 -0.001 0.000 0.261 47 S C -2.311 172.221 174.600 -0.113 0.000 1.314 47 S CA -0.919 57.069 58.200 -0.352 0.000 0.992 47 S CB 0.041 62.747 63.200 -0.823 0.000 0.935 47 S HN 0.628 nan 8.310 nan 0.000 0.564 48 P HA 0.275 nan 4.420 nan 0.000 0.272 48 P C -0.634 176.766 177.300 0.168 0.000 1.240 48 P CA -0.394 62.742 63.100 0.061 0.000 0.791 48 P CB 0.155 31.908 31.700 0.088 0.000 0.978 49 T N 1.747 116.391 114.554 0.150 0.000 2.780 49 T HA 0.290 4.640 4.350 -0.001 0.000 0.294 49 T C -0.448 174.366 174.700 0.189 0.000 0.949 49 T CA 0.089 62.291 62.100 0.170 0.000 1.074 49 T CB -0.410 68.510 68.868 0.087 0.000 0.910 49 T HN 0.156 nan 8.240 nan 0.000 0.501 50 F N 3.566 123.549 119.950 0.055 0.000 2.411 50 F HA 0.389 4.915 4.527 -0.001 0.000 0.355 50 F C 0.309 175.983 175.800 -0.210 0.000 1.117 50 F CA -0.420 57.539 58.000 -0.067 0.000 1.139 50 F CB 0.773 39.683 39.000 -0.150 0.000 1.120 50 F HN 0.382 nan 8.300 nan 0.000 0.493 51 T N 7.107 121.358 114.554 -0.505 0.000 2.770 51 T HA 0.356 4.706 4.350 -0.001 0.000 0.283 51 T C -0.600 173.817 174.700 -0.472 0.000 0.988 51 T CA -0.326 61.588 62.100 -0.310 0.000 0.957 51 T CB 0.274 69.060 68.868 -0.137 0.000 0.930 51 T HN 0.233 nan 8.240 nan 0.000 0.443 52 F N 2.380 122.322 119.950 -0.013 0.000 2.578 52 F HA 0.386 4.912 4.527 -0.001 0.000 0.381 52 F C 1.587 177.388 175.800 0.002 0.000 1.069 52 F CA -0.045 57.983 58.000 0.047 0.000 1.231 52 F CB 0.132 39.215 39.000 0.139 0.000 1.086 52 F HN 0.680 nan 8.300 nan 0.000 0.564 53 G N 1.410 110.287 108.800 0.127 0.000 2.653 53 G HA2 0.199 4.158 3.960 -0.001 0.000 0.265 53 G HA3 0.199 4.158 3.960 -0.001 0.000 0.265 53 G C -0.321 174.668 174.900 0.148 0.000 1.237 53 G CA -0.725 44.432 45.100 0.095 0.000 0.946 53 G HN 0.615 nan 8.290 nan 0.000 0.522 54 S N -0.908 114.858 115.700 0.109 0.000 2.516 54 S HA 0.406 4.875 4.470 -0.001 0.000 0.282 54 S C 1.531 176.198 174.600 0.111 0.000 1.286 54 S CA 1.004 59.274 58.200 0.116 0.000 1.066 54 S CB -0.108 63.147 63.200 0.091 0.000 0.884 54 S HN 2.105 nan 8.310 nan 0.000 0.491 55 G N 3.304 112.180 108.800 0.127 0.000 2.175 55 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.265 55 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.265 55 G C -0.034 174.941 174.900 0.126 0.000 0.979 55 G CA 0.637 45.816 45.100 0.132 0.000 0.663 55 G HN 0.766 nan 8.290 nan 0.000 0.533 56 E N 0.087 120.371 120.200 0.140 0.000 2.283 56 E HA 0.606 4.955 4.350 -0.001 0.000 0.278 56 E C 0.030 176.759 176.600 0.214 0.000 1.027 56 E CA -0.964 55.514 56.400 0.130 0.000 0.843 56 E CB 0.420 30.272 29.700 0.253 0.000 1.062 56 E HN 0.610 nan 8.360 nan 0.000 0.401 57 Y N 0.942 121.347 120.300 0.175 0.000 2.638 57 Y HA 0.458 5.008 4.550 -0.001 0.000 0.335 57 Y C -0.944 175.001 175.900 0.075 0.000 1.155 57 Y CA -1.380 56.700 58.100 -0.033 0.000 1.046 57 Y CB 0.345 38.747 38.460 -0.095 0.000 1.303 57 Y HN 0.286 nan 8.280 nan 0.000 0.460 58 I N 2.608 123.282 120.570 0.173 0.000 2.517 58 I HA 0.128 4.297 4.170 -0.001 0.000 0.285 58 I C 0.605 176.869 176.117 0.245 0.000 1.106 58 I CA 0.443 61.794 61.300 0.085 0.000 1.402 58 I CB 1.127 38.981 38.000 -0.244 0.000 1.399 58 I HN 0.838 nan 8.210 nan 0.000 0.535 59 S N 3.426 119.261 115.700 0.226 0.000 2.505 59 S HA 0.249 4.719 4.470 -0.001 0.000 0.216 59 S C 0.227 174.912 174.600 0.141 0.000 1.018 59 S CA -0.415 57.937 58.200 0.252 0.000 0.911 59 S CB -0.033 63.317 63.200 0.250 0.000 0.818 59 S HN 0.727 nan 8.310 nan 0.000 0.497 60 N N 0.387 119.156 118.700 0.115 0.000 2.264 60 N HA 0.684 5.424 4.740 -0.001 0.000 0.288 60 N C -1.524 174.044 175.510 0.096 0.000 1.094 60 N CA -0.426 52.671 53.050 0.079 0.000 0.817 60 N CB 2.109 40.645 38.487 0.082 0.000 1.604 60 N HN 0.232 nan 8.380 nan 0.000 0.473 61 M N 1.086 120.715 119.600 0.049 0.000 2.284 61 M HA 0.405 4.884 4.480 -0.001 0.000 0.281 61 M C -1.874 174.448 176.300 0.037 0.000 1.083 61 M CA -0.207 55.141 55.300 0.079 0.000 0.965 61 M CB 1.938 34.553 32.600 0.025 0.000 1.717 61 M HN 0.507 nan 8.290 nan 0.000 0.479 62 T N 5.788 120.377 114.554 0.059 0.000 2.770 62 T HA 0.649 4.998 4.350 -0.001 0.000 0.283 62 T C -0.659 174.068 174.700 0.046 0.000 0.988 62 T CA -0.357 61.762 62.100 0.031 0.000 0.957 62 T CB 0.729 69.607 68.868 0.017 0.000 0.930 62 T HN 0.532 nan 8.240 nan 0.000 0.443 63 I N 3.152 123.741 120.570 0.031 0.000 2.436 63 I HA 0.409 4.578 4.170 -0.001 0.000 0.289 63 I C 0.246 176.381 176.117 0.029 0.000 1.010 63 I CA -0.856 60.470 61.300 0.044 0.000 1.098 63 I CB 1.719 39.741 38.000 0.036 0.000 1.266 63 I HN 0.312 nan 8.210 nan 0.000 0.434 64 R N 4.367 124.890 120.500 0.038 0.000 2.297 64 R HA 0.628 4.967 4.340 -0.001 0.000 0.308 64 R C -0.531 175.790 176.300 0.036 0.000 1.029 64 R CA -0.392 55.727 56.100 0.031 0.000 0.929 64 R CB 1.674 31.996 30.300 0.037 0.000 1.046 64 R HN 0.761 nan 8.270 nan 0.000 0.461 65 S N 0.313 116.023 115.700 0.017 0.000 2.570 65 S HA 0.770 5.239 4.470 -0.001 0.000 0.270 65 S C -0.290 174.293 174.600 -0.027 0.000 1.149 65 S CA -0.459 57.743 58.200 0.005 0.000 0.837 65 S CB 2.357 65.561 63.200 0.007 0.000 1.124 65 S HN 0.653 nan 8.310 nan 0.000 0.465 66 G N 0.521 109.278 108.800 -0.072 0.000 3.420 66 G HA2 0.381 4.341 3.960 -0.001 0.000 0.183 66 G HA3 0.381 4.341 3.960 -0.001 0.000 0.183 66 G C -0.401 174.388 174.900 -0.184 0.000 1.315 66 G CA -0.112 44.916 45.100 -0.120 0.000 0.958 66 G HN 0.584 nan 8.290 nan 0.000 0.745 67 D N -0.330 119.863 120.400 -0.346 0.000 2.219 67 D HA 0.128 4.768 4.640 -0.001 0.000 0.205 67 D C 0.055 176.109 176.300 -0.411 0.000 0.970 67 D CA 1.094 54.816 54.000 -0.463 0.000 0.851 67 D CB 0.054 40.415 40.800 -0.731 0.000 0.943 67 D HN 0.212 nan 8.370 nan 0.000 0.488 68 Y N -0.550 119.653 120.300 -0.161 0.000 2.686 68 Y HA 0.388 4.937 4.550 -0.001 0.000 0.330 68 Y C 0.424 176.258 175.900 -0.109 0.000 1.082 68 Y CA -1.705 56.301 58.100 -0.157 0.000 1.158 68 Y CB 0.621 38.882 38.460 -0.333 0.000 1.333 68 Y HN -0.316 nan 8.280 nan 0.000 0.519 69 I N 2.061 122.715 120.570 0.140 0.000 2.421 69 I HA 0.066 4.235 4.170 -0.001 0.000 0.291 69 I C 0.047 176.236 176.117 0.119 0.000 1.089 69 I CA -0.111 61.249 61.300 0.100 0.000 1.354 69 I CB 0.092 38.155 38.000 0.104 0.000 1.413 69 I HN 0.707 nan 8.210 nan 0.000 0.513 70 D N 4.071 124.542 120.400 0.117 0.000 2.194 70 D HA -0.033 4.607 4.640 -0.001 0.000 0.204 70 D C 0.752 177.141 176.300 0.148 0.000 0.964 70 D CA 1.190 55.303 54.000 0.188 0.000 0.846 70 D CB 0.305 41.202 40.800 0.160 0.000 0.962 70 D HN 0.481 nan 8.370 nan 0.000 0.490 71 N N -0.259 118.508 118.700 0.112 0.000 2.555 71 N HA 0.266 5.006 4.740 -0.001 0.000 0.265 71 N C -2.068 173.504 175.510 0.104 0.000 1.135 71 N CA -0.487 52.620 53.050 0.095 0.000 0.925 71 N CB 1.597 40.117 38.487 0.054 0.000 1.662 71 N HN -0.016 nan 8.380 nan 0.000 0.489 72 I N 1.733 122.382 120.570 0.132 0.000 2.582 72 I HA 0.536 4.705 4.170 -0.001 0.000 0.292 72 I C -0.721 175.471 176.117 0.125 0.000 1.066 72 I CA -0.281 61.122 61.300 0.171 0.000 1.053 72 I CB 1.701 39.872 38.000 0.285 0.000 1.241 72 I HN 0.696 nan 8.210 nan 0.000 0.421 73 S N 6.098 121.863 115.700 0.109 0.000 2.618 73 S HA 0.840 5.309 4.470 -0.001 0.000 0.277 73 S C -1.010 173.688 174.600 0.164 0.000 1.138 73 S CA -0.595 57.623 58.200 0.030 0.000 0.844 73 S CB 2.227 65.373 63.200 -0.090 0.000 1.127 73 S HN 0.674 nan 8.310 nan 0.000 0.474 74 F N -1.234 118.757 119.950 0.068 0.000 2.693 74 F HA 0.843 5.370 4.527 -0.001 0.000 0.309 74 F C -1.081 174.710 175.800 -0.014 0.000 1.129 74 F CA -0.889 57.125 58.000 0.023 0.000 0.948 74 F CB 1.158 40.170 39.000 0.021 0.000 1.315 74 F HN 0.829 nan 8.300 nan 0.000 0.447 75 E N 0.912 121.320 120.200 0.346 0.000 2.288 75 E HA 0.581 4.931 4.350 -0.001 0.000 0.268 75 E C -1.037 175.741 176.600 0.298 0.000 0.885 75 E CA -0.878 55.669 56.400 0.246 0.000 0.767 75 E CB 2.316 32.092 29.700 0.126 0.000 1.220 75 E HN 0.937 nan 8.360 nan 0.000 0.427 76 T N -0.001 114.715 114.554 0.270 0.000 2.923 76 T HA 0.176 4.525 4.350 -0.001 0.000 0.281 76 T C 1.128 175.860 174.700 0.054 0.000 0.995 76 T CA -0.596 61.632 62.100 0.213 0.000 0.985 76 T CB 0.820 69.893 68.868 0.341 0.000 1.114 76 T HN 0.581 nan 8.240 nan 0.000 0.548 77 N N 0.086 118.689 118.700 -0.162 0.000 2.520 77 N HA -0.080 4.660 4.740 -0.001 0.000 0.185 77 N C 1.137 176.590 175.510 -0.095 0.000 1.068 77 N CA 0.585 53.506 53.050 -0.215 0.000 0.911 77 N CB -0.528 37.599 38.487 -0.599 0.000 0.961 77 N HN 0.537 nan 8.380 nan 0.000 0.446 78 M N -0.480 119.100 119.600 -0.034 0.000 2.428 78 M HA 0.275 4.754 4.480 -0.001 0.000 0.239 78 M C 0.944 177.275 176.300 0.052 0.000 1.121 78 M CA 0.340 55.649 55.300 0.015 0.000 1.019 78 M CB 0.084 32.712 32.600 0.046 0.000 1.485 78 M HN 0.357 nan 8.290 nan 0.000 0.484 79 G N 0.639 109.479 108.800 0.066 0.000 2.159 79 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.256 79 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.256 79 G C 0.216 175.177 174.900 0.102 0.000 0.977 79 G CA -0.113 45.031 45.100 0.073 0.000 0.652 79 G HN 0.430 nan 8.290 nan 0.000 0.531 80 R N 0.214 120.814 120.500 0.166 0.000 2.410 80 R HA 0.589 4.929 4.340 -0.001 0.000 0.288 80 R C 0.332 176.738 176.300 0.176 0.000 1.051 80 R CA -0.417 55.819 56.100 0.227 0.000 1.021 80 R CB 0.776 31.313 30.300 0.394 0.000 1.032 80 R HN 0.153 nan 8.270 nan 0.000 0.481 81 R N 2.034 122.585 120.500 0.084 0.000 2.637 81 R HA 0.347 4.687 4.340 -0.001 0.000 0.291 81 R C -1.187 174.972 176.300 -0.236 0.000 0.963 81 R CA -0.725 55.321 56.100 -0.089 0.000 0.901 81 R CB 1.649 31.902 30.300 -0.078 0.000 1.160 81 R HN 0.419 nan 8.270 nan 0.000 0.457 82 F N 1.357 120.814 119.950 -0.822 0.000 2.493 82 F HA 0.509 5.036 4.527 -0.001 0.000 0.329 82 F C 0.397 175.808 175.800 -0.648 0.000 1.126 82 F CA 0.479 57.939 58.000 -0.899 0.000 0.937 82 F CB 1.509 39.353 39.000 -1.928 0.000 1.146 82 F HN 0.821 nan 8.300 nan 0.000 0.442 83 G N 5.333 113.533 108.800 -1.000 0.000 2.615 83 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.218 83 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.218 83 G C -2.940 171.533 174.900 -0.712 0.000 1.339 83 G CA -0.721 43.667 45.100 -1.187 0.000 0.884 83 G HN 0.641 nan 8.290 nan 0.000 0.559 84 P HA 0.522 nan 4.420 nan 0.000 0.271 84 P C -1.263 175.664 177.300 -0.622 0.000 1.218 84 P CA 0.250 63.091 63.100 -0.433 0.000 0.780 84 P CB 0.346 31.912 31.700 -0.223 0.000 0.901 85 Y N 0.331 120.542 120.300 -0.149 0.000 2.406 85 Y HA 0.583 5.133 4.550 -0.001 0.000 0.340 85 Y C 0.987 176.862 175.900 -0.043 0.000 0.975 85 Y CA 0.366 58.391 58.100 -0.126 0.000 1.056 85 Y CB 2.202 40.561 38.460 -0.169 0.000 1.210 85 Y HN 0.908 nan 8.280 nan 0.000 0.448 86 G N 0.827 109.700 108.800 0.122 0.000 2.297 86 G HA2 0.356 4.315 3.960 -0.001 0.000 0.209 86 G HA3 0.356 4.315 3.960 -0.001 0.000 0.209 86 G C -0.373 174.544 174.900 0.028 0.000 1.267 86 G CA -0.327 44.821 45.100 0.080 0.000 1.127 86 G HN 1.083 nan 8.290 nan 0.000 0.498 87 G N -2.053 106.765 108.800 0.030 0.000 3.119 87 G HA2 0.577 4.537 3.960 -0.001 0.000 0.206 87 G HA3 0.577 4.537 3.960 -0.001 0.000 0.206 87 G C 0.828 175.739 174.900 0.017 0.000 1.313 87 G CA 1.175 46.273 45.100 -0.005 0.000 1.010 87 G HN 1.352 nan 8.290 nan 0.000 0.578 88 S N -0.880 114.825 115.700 0.008 0.000 2.535 88 S HA 0.252 4.722 4.470 -0.001 0.000 0.214 88 S C 1.368 175.988 174.600 0.032 0.000 0.980 88 S CA 0.364 58.572 58.200 0.012 0.000 0.907 88 S CB -0.191 63.007 63.200 -0.003 0.000 0.790 88 S HN 0.843 nan 8.310 nan 0.000 0.510 89 G N 0.413 109.253 108.800 0.067 0.000 2.631 89 G HA2 0.486 4.446 3.960 -0.001 0.000 0.271 89 G HA3 0.486 4.446 3.960 -0.001 0.000 0.271 89 G C 0.610 175.547 174.900 0.060 0.000 1.302 89 G CA 0.097 45.246 45.100 0.082 0.000 1.002 89 G HN 0.732 nan 8.290 nan 0.000 0.519 90 G N -1.432 107.392 108.800 0.039 0.000 2.645 90 G HA2 0.089 4.048 3.960 -0.001 0.000 0.246 90 G HA3 0.089 4.048 3.960 -0.001 0.000 0.246 90 G C -0.016 174.888 174.900 0.007 0.000 1.322 90 G CA 0.229 45.336 45.100 0.011 0.000 0.898 90 G HN 1.518 nan 8.290 nan 0.000 0.573 91 S N -0.517 115.183 115.700 0.000 0.000 2.526 91 S HA 0.788 5.257 4.470 -0.001 0.000 0.293 91 S C 0.453 175.054 174.600 0.001 0.000 1.092 91 S CA 0.303 58.502 58.200 -0.002 0.000 0.980 91 S CB 1.738 64.932 63.200 -0.009 0.000 1.048 91 S HN 1.897 nan 8.310 nan 0.000 0.483 92 A N 3.341 126.162 122.820 0.000 0.000 2.363 92 A HA 0.638 4.957 4.320 -0.001 0.000 0.270 92 A C -0.044 177.537 177.584 -0.004 0.000 1.121 92 A CA -0.428 51.609 52.037 0.000 0.000 0.800 92 A CB 0.150 19.150 19.000 -0.001 0.000 1.052 92 A HN 0.786 nan 8.150 nan 0.000 0.493 93 N N 0.275 118.971 118.700 -0.006 0.000 2.262 93 N HA 0.558 5.297 4.740 -0.001 0.000 0.295 93 N C -1.347 174.151 175.510 -0.020 0.000 1.161 93 N CA -0.318 52.723 53.050 -0.015 0.000 0.767 93 N CB 2.468 40.943 38.487 -0.021 0.000 1.499 93 N HN 0.583 nan 8.380 nan 0.000 0.476 94 T N 1.091 115.629 114.554 -0.027 0.000 2.861 94 T HA 0.483 4.832 4.350 -0.001 0.000 0.287 94 T C 0.068 174.727 174.700 -0.068 0.000 1.003 94 T CA -0.560 61.520 62.100 -0.033 0.000 0.977 94 T CB 1.329 70.189 68.868 -0.014 0.000 0.996 94 T HN 0.172 nan 8.240 nan 0.000 0.448 95 L N 2.562 123.719 121.223 -0.111 0.000 2.289 95 L HA 0.612 4.951 4.340 -0.001 0.000 0.285 95 L C 0.130 176.951 176.870 -0.081 0.000 1.049 95 L CA -0.524 54.210 54.840 -0.177 0.000 0.804 95 L CB 1.177 42.997 42.059 -0.398 0.000 1.195 95 L HN 0.612 nan 8.230 nan 0.000 0.428 96 S N 2.167 117.843 115.700 -0.039 0.000 2.521 96 S HA 0.338 4.808 4.470 -0.001 0.000 0.295 96 S C -0.085 174.548 174.600 0.054 0.000 1.098 96 S CA -0.676 57.534 58.200 0.018 0.000 0.999 96 S CB 1.462 64.677 63.200 0.025 0.000 1.034 96 S HN 0.716 nan 8.310 nan 0.000 0.483 97 N N 0.952 119.711 118.700 0.098 0.000 2.746 97 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 97 N C -0.443 175.184 175.510 0.196 0.000 1.055 97 N CA 0.920 54.071 53.050 0.169 0.000 0.699 97 N CB -1.583 36.999 38.487 0.158 0.000 0.919 97 N HN 0.716 nan 8.380 nan 0.000 0.548 98 V N -2.493 117.517 119.914 0.160 0.000 3.182 98 V HA 0.818 4.938 4.120 -0.001 0.000 0.311 98 V C 0.164 176.330 176.094 0.121 0.000 1.221 98 V CA -0.775 61.567 62.300 0.069 0.000 1.060 98 V CB 2.111 33.947 31.823 0.022 0.000 1.164 98 V HN 0.339 nan 8.190 nan 0.000 0.466 99 K N 0.733 121.101 120.400 -0.053 0.000 2.637 99 K HA 0.658 4.977 4.320 -0.001 0.000 0.248 99 K C -1.684 174.838 176.600 -0.130 0.000 0.971 99 K CA -0.532 55.633 56.287 -0.205 0.000 0.858 99 K CB 2.006 34.176 32.500 -0.549 0.000 1.170 99 K HN 0.706 nan 8.250 nan 0.000 0.443 100 V N 6.152 126.026 119.914 -0.067 0.000 2.583 100 V HA 0.120 4.239 4.120 -0.001 0.000 0.287 100 V C 1.010 177.033 176.094 -0.119 0.000 1.051 100 V CA -0.395 61.875 62.300 -0.051 0.000 1.010 100 V CB 1.175 32.935 31.823 -0.105 0.000 0.988 100 V HN 0.819 nan 8.190 nan 0.000 0.478 101 I N 2.090 122.622 120.570 -0.064 0.000 3.194 101 I HA 0.221 4.390 4.170 -0.001 0.000 0.271 101 I C 0.579 176.650 176.117 -0.075 0.000 1.150 101 I CA 0.802 62.038 61.300 -0.106 0.000 1.440 101 I CB 0.100 38.040 38.000 -0.099 0.000 1.276 101 I HN 0.691 nan 8.210 nan 0.000 0.457 102 Q N 0.246 120.056 119.800 0.016 0.000 2.418 102 Q HA 0.572 4.911 4.340 -0.001 0.000 0.282 102 Q C -1.607 174.460 176.000 0.111 0.000 1.044 102 Q CA -0.218 55.603 55.803 0.030 0.000 0.813 102 Q CB 2.570 31.287 28.738 -0.035 0.000 1.428 102 Q HN 0.175 nan 8.270 nan 0.000 0.402 103 I N 3.393 124.004 120.570 0.069 0.000 2.437 103 I HA 0.440 4.609 4.170 -0.001 0.000 0.279 103 I C -0.574 175.582 176.117 0.065 0.000 1.028 103 I CA -0.823 60.524 61.300 0.078 0.000 1.142 103 I CB 1.206 39.230 38.000 0.040 0.000 1.266 103 I HN 0.480 nan 8.210 nan 0.000 0.461 104 N N 3.600 122.365 118.700 0.109 0.000 2.491 104 N HA 0.840 5.580 4.740 -0.001 0.000 0.279 104 N C 0.206 175.731 175.510 0.025 0.000 1.236 104 N CA -0.398 52.683 53.050 0.053 0.000 0.982 104 N CB 1.809 40.382 38.487 0.142 0.000 1.194 104 N HN 0.740 nan 8.380 nan 0.000 0.582 105 G N -1.563 107.229 108.800 -0.014 0.000 2.348 105 G HA2 0.442 4.401 3.960 -0.001 0.000 0.296 105 G HA3 0.442 4.401 3.960 -0.001 0.000 0.296 105 G C -1.740 173.153 174.900 -0.011 0.000 1.258 105 G CA -0.399 44.701 45.100 -0.001 0.000 0.868 105 G HN 0.439 nan 8.290 nan 0.000 0.488 106 S N -1.076 114.632 115.700 0.013 0.000 2.549 106 S HA 0.909 5.378 4.470 -0.001 0.000 0.280 106 S C -0.410 174.215 174.600 0.042 0.000 1.109 106 S CA 0.118 58.332 58.200 0.023 0.000 0.905 106 S CB 1.709 64.931 63.200 0.036 0.000 1.081 106 S HN 1.884 nan 8.310 nan 0.000 0.477 107 A N 1.098 123.945 122.820 0.045 0.000 2.520 107 A HA 0.912 5.231 4.320 -0.001 0.000 0.298 107 A C 0.102 177.707 177.584 0.035 0.000 1.051 107 A CA -0.300 51.769 52.037 0.052 0.000 0.690 107 A CB 1.349 20.392 19.000 0.073 0.000 1.281 107 A HN 0.942 nan 8.150 nan 0.000 0.402 108 G N -0.283 108.516 108.800 -0.002 0.000 3.364 108 G HA2 0.435 4.395 3.960 -0.001 0.000 0.191 108 G HA3 0.435 4.395 3.960 -0.001 0.000 0.191 108 G C 0.047 174.889 174.900 -0.098 0.000 1.352 108 G CA 0.512 45.587 45.100 -0.042 0.000 0.758 108 G HN 0.468 nan 8.290 nan 0.000 0.730 109 D N -0.500 119.755 120.400 -0.241 0.000 2.221 109 D HA 0.053 4.692 4.640 -0.001 0.000 0.204 109 D C -0.005 176.034 176.300 -0.436 0.000 0.982 109 D CA 1.265 55.010 54.000 -0.425 0.000 0.857 109 D CB 0.008 40.386 40.800 -0.704 0.000 0.934 109 D HN 0.182 nan 8.370 nan 0.000 0.475 110 Y N -1.448 118.758 120.300 -0.156 0.000 2.665 110 Y HA 0.400 4.949 4.550 -0.001 0.000 0.336 110 Y C -0.359 175.467 175.900 -0.123 0.000 1.085 110 Y CA -1.579 56.409 58.100 -0.186 0.000 1.096 110 Y CB 0.418 38.596 38.460 -0.470 0.000 1.301 110 Y HN -0.349 nan 8.280 nan 0.000 0.493 111 L N 2.171 123.473 121.223 0.132 0.000 2.385 111 L HA 0.256 4.596 4.340 -0.001 0.000 0.285 111 L C 0.155 177.097 176.870 0.121 0.000 1.125 111 L CA 0.285 55.184 54.840 0.099 0.000 0.890 111 L CB -0.705 41.413 42.059 0.098 0.000 1.251 111 L HN 0.600 nan 8.230 nan 0.000 0.445 112 D N 0.813 121.292 120.400 0.132 0.000 2.097 112 D HA -0.064 4.576 4.640 -0.001 0.000 0.195 112 D C 0.255 176.642 176.300 0.145 0.000 0.989 112 D CA 1.741 55.870 54.000 0.214 0.000 0.827 112 D CB 0.193 41.100 40.800 0.178 0.000 0.966 112 D HN 0.625 nan 8.370 nan 0.000 0.456 113 S N -1.192 114.563 115.700 0.091 0.000 2.547 113 S HA 0.564 5.034 4.470 -0.001 0.000 0.270 113 S C -1.335 173.292 174.600 0.046 0.000 1.150 113 S CA -1.103 57.133 58.200 0.059 0.000 0.850 113 S CB 1.388 64.613 63.200 0.042 0.000 1.118 113 S HN 0.036 nan 8.310 nan 0.000 0.461 114 L N 1.197 122.441 121.223 0.034 0.000 2.346 114 L HA 0.603 4.943 4.340 -0.001 0.000 0.276 114 L C -1.177 175.696 176.870 0.006 0.000 1.006 114 L CA -0.538 54.319 54.840 0.028 0.000 0.817 114 L CB 1.886 43.966 42.059 0.034 0.000 1.272 114 L HN 0.770 nan 8.230 nan 0.000 0.421 115 D N 3.119 123.524 120.400 0.009 0.000 2.461 115 D HA 0.400 5.039 4.640 -0.001 0.000 0.240 115 D C -0.727 175.549 176.300 -0.041 0.000 1.094 115 D CA -0.316 53.660 54.000 -0.040 0.000 0.868 115 D CB 1.167 41.983 40.800 0.026 0.000 1.062 115 D HN 0.088 nan 8.370 nan 0.000 0.530 116 I N 3.486 124.000 120.570 -0.093 0.000 2.315 116 I HA 0.212 4.382 4.170 -0.001 0.000 0.291 116 I C -0.473 175.614 176.117 -0.051 0.000 1.006 116 I CA -0.693 60.598 61.300 -0.014 0.000 1.265 116 I CB 0.141 38.114 38.000 -0.045 0.000 1.387 116 I HN 0.326 nan 8.210 nan 0.000 0.475 117 Y N 7.719 128.078 120.300 0.098 0.000 2.326 117 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 117 Y C 0.031 175.989 175.900 0.097 0.000 1.023 117 Y CA -0.320 57.813 58.100 0.054 0.000 1.143 117 Y CB 1.008 39.448 38.460 -0.034 0.000 1.183 117 Y HN 0.510 nan 8.280 nan 0.000 0.485 118 Y N -1.303 118.961 120.300 -0.059 0.000 2.670 118 Y HA 0.651 5.201 4.550 -0.001 0.000 0.334 118 Y C -1.440 174.339 175.900 -0.201 0.000 1.185 118 Y CA -2.029 55.986 58.100 -0.142 0.000 1.053 118 Y CB 1.091 39.460 38.460 -0.151 0.000 1.298 118 Y HN 0.451 nan 8.280 nan 0.000 0.459 119 E N 1.213 121.251 120.200 -0.271 0.000 2.175 119 E HA 0.328 4.677 4.350 -0.001 0.000 0.278 119 E C -1.393 174.859 176.600 -0.580 0.000 0.969 119 E CA -1.127 54.970 56.400 -0.505 0.000 0.796 119 E CB 1.886 31.268 29.700 -0.530 0.000 1.104 119 E HN 0.521 nan 8.360 nan 0.000 0.395 120 Q N 2.818 122.308 119.800 -0.518 0.000 2.278 120 Q HA 0.233 4.573 4.340 -0.001 0.000 0.257 120 Q C -1.746 174.025 176.000 -0.382 0.000 0.928 120 Q CA -0.141 55.488 55.803 -0.291 0.000 0.932 120 Q CB 0.445 29.134 28.738 -0.082 0.000 1.221 120 Q HN 0.386 nan 8.270 nan 0.000 0.434 121 Y N 0.000 120.335 120.300 0.058 0.000 2.660 121 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 121 Y CA 0.000 58.122 58.100 0.037 0.000 1.940 121 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758