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 2pcu_1_A DATA FIRST_RESID 5 DATA SEQUENCE NNFNYGAYHS LEAIYHEMDN IAADFPDLAR RVKIGHSFEN RPMYVLKFST DATA SEQUENCE KGVRRPAVWL NAGIHSREWI SQATAIWTAR KIVSDYQRDP AITSILEKMD DATA SEQUENCE IFLLPVANPD GYVYTQTQNR LWRKTRSRNP GSScIGADPN RNWNASFAGK DATA SEQUENCE GASDNPcSEV YHGPHANSEV EVKSVVDFIQ KHGNFKGFID LHSYSQLLMY DATA SEQUENCE PYGYSVKKAP DAEELDKVAR LAAKALASVS GTEYQVGPTC TTVYPASGSS DATA SEQUENCE IDWAYDNGIK FAFTFELRDT GTYGFLLPAN QIIPTAEETW LGLKTIMEHV DATA SEQUENCE RDNL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.579 175.510 0.115 0.000 1.280 5 N CA 0.000 53.104 53.050 0.090 0.000 0.885 5 N CB 0.000 38.534 38.487 0.078 0.000 1.341 6 N N 0.578 119.351 118.700 0.121 0.000 3.209 6 N HA 0.234 4.978 4.740 0.008 0.000 0.309 6 N C -1.577 174.025 175.510 0.154 0.000 1.384 6 N CA -0.047 53.073 53.050 0.116 0.000 1.173 6 N CB -0.063 38.480 38.487 0.092 0.000 1.460 6 N HN 0.217 nan 8.380 nan 0.000 0.534 7 F N 1.421 121.339 119.950 -0.054 0.000 2.612 7 F HA 0.321 4.854 4.527 0.009 0.000 0.332 7 F C -0.747 174.944 175.800 -0.182 0.000 1.167 7 F CA -1.127 56.745 58.000 -0.213 0.000 0.970 7 F CB 0.821 39.563 39.000 -0.429 0.000 1.234 7 F HN 0.013 nan 8.300 nan 0.000 0.453 8 N N 5.025 123.553 118.700 -0.286 0.000 2.402 8 N HA 0.044 4.788 4.740 0.008 0.000 0.252 8 N C 0.189 175.632 175.510 -0.112 0.000 1.118 8 N CA 0.226 53.225 53.050 -0.086 0.000 0.945 8 N CB 0.260 38.710 38.487 -0.062 0.000 1.147 8 N HN 0.652 nan 8.380 nan 0.000 0.495 9 Y N 1.192 121.593 120.300 0.168 0.000 2.571 9 Y HA 0.122 4.676 4.550 0.007 0.000 0.294 9 Y C 2.077 178.062 175.900 0.141 0.000 1.141 9 Y CA 0.647 58.915 58.100 0.280 0.000 1.308 9 Y CB 0.373 39.074 38.460 0.401 0.000 1.002 9 Y HN 0.662 nan 8.280 nan 0.000 0.551 10 G N -0.672 108.220 108.800 0.153 0.000 3.448 10 G HA2 0.479 4.444 3.960 0.008 0.000 0.261 10 G HA3 0.479 4.444 3.960 0.008 0.000 0.261 10 G C -0.002 174.810 174.900 -0.146 0.000 1.173 10 G CA 0.406 45.509 45.100 0.004 0.000 0.835 10 G HN 0.273 nan 8.290 nan 0.000 0.534 11 A N -0.372 122.319 122.820 -0.215 0.000 2.469 11 A HA 0.772 5.097 4.320 0.008 0.000 0.299 11 A C -1.412 175.887 177.584 -0.475 0.000 1.098 11 A CA -0.791 51.021 52.037 -0.375 0.000 0.737 11 A CB 1.300 20.045 19.000 -0.425 0.000 1.312 11 A HN 0.113 nan 8.150 nan 0.000 0.414 12 Y N 1.164 121.340 120.300 -0.208 0.000 2.304 12 Y HA 0.463 5.017 4.550 0.007 0.000 0.327 12 Y C 0.945 176.568 175.900 -0.461 0.000 1.209 12 Y CA 0.511 58.501 58.100 -0.184 0.000 1.299 12 Y CB 0.784 39.233 38.460 -0.018 0.000 1.249 12 Y HN 0.577 nan 8.280 nan 0.000 0.519 13 H N -0.557 118.525 119.070 0.021 0.000 2.865 13 H HA 0.335 4.896 4.556 0.008 0.000 0.372 13 H C -0.466 174.866 175.328 0.006 0.000 1.173 13 H CA -0.830 55.192 56.048 -0.043 0.000 1.147 13 H CB 2.108 31.843 29.762 -0.045 0.000 1.805 13 H HN 0.667 nan 8.280 nan 0.000 0.553 14 S N 0.598 116.376 115.700 0.130 0.000 2.589 14 S HA -0.007 4.467 4.470 0.008 0.000 0.265 14 S C 1.428 176.117 174.600 0.148 0.000 1.342 14 S CA -0.573 57.667 58.200 0.066 0.000 1.005 14 S CB 0.859 64.074 63.200 0.025 0.000 0.909 14 S HN 0.534 nan 8.310 nan 0.000 0.555 15 L N 1.446 122.733 121.223 0.108 0.000 2.012 15 L HA -0.134 4.211 4.340 0.008 0.000 0.210 15 L C 2.645 179.376 176.870 -0.231 0.000 1.073 15 L CA 2.143 56.932 54.840 -0.086 0.000 0.748 15 L CB -1.068 40.918 42.059 -0.121 0.000 0.891 15 L HN 0.879 nan 8.230 nan 0.000 0.431 16 E N 0.131 120.292 120.200 -0.065 0.000 2.110 16 E HA -0.225 4.130 4.350 0.008 0.000 0.193 16 E C 2.129 178.798 176.600 0.115 0.000 0.988 16 E CA 1.379 57.803 56.400 0.040 0.000 0.804 16 E CB -1.001 28.736 29.700 0.061 0.000 0.745 16 E HN 0.604 nan 8.360 nan 0.000 0.458 17 A N 1.541 124.435 122.820 0.124 0.000 1.930 17 A HA -0.040 4.285 4.320 0.008 0.000 0.217 17 A C 2.420 180.151 177.584 0.245 0.000 1.175 17 A CA 0.994 53.157 52.037 0.210 0.000 0.627 17 A CB -0.626 18.516 19.000 0.236 0.000 0.815 17 A HN 0.184 nan 8.150 nan 0.000 0.443 18 I N -1.705 118.978 120.570 0.188 0.000 2.179 18 I HA -0.295 3.880 4.170 0.008 0.000 0.242 18 I C 2.435 178.628 176.117 0.127 0.000 1.088 18 I CA 1.534 62.897 61.300 0.105 0.000 1.357 18 I CB -0.485 37.556 38.000 0.068 0.000 1.051 18 I HN 0.447 nan 8.210 nan 0.000 0.409 19 Y N -0.443 119.897 120.300 0.066 0.000 2.224 19 Y HA -0.324 4.232 4.550 0.009 0.000 0.289 19 Y C 2.839 178.715 175.900 -0.039 0.000 1.146 19 Y CA 1.035 59.155 58.100 0.033 0.000 1.182 19 Y CB -0.401 38.148 38.460 0.149 0.000 0.983 19 Y HN 0.314 nan 8.280 nan 0.000 0.524 20 H N 0.533 119.663 119.070 0.099 0.000 2.353 20 H HA -0.198 4.363 4.556 0.008 0.000 0.300 20 H C 2.033 177.303 175.328 -0.097 0.000 1.090 20 H CA 1.844 57.891 56.048 -0.002 0.000 1.327 20 H CB 0.198 29.977 29.762 0.028 0.000 1.383 20 H HN 0.309 nan 8.280 nan 0.000 0.508 21 E N 0.597 120.665 120.200 -0.219 0.000 2.106 21 E HA -0.132 4.223 4.350 0.008 0.000 0.192 21 E C 2.562 178.956 176.600 -0.343 0.000 0.984 21 E CA 1.144 57.268 56.400 -0.460 0.000 0.806 21 E CB -0.213 28.844 29.700 -1.071 0.000 0.750 21 E HN 0.506 nan 8.360 nan 0.000 0.458 22 M N 0.219 119.674 119.600 -0.242 0.000 2.108 22 M HA -0.175 4.310 4.480 0.008 0.000 0.261 22 M C 1.851 178.009 176.300 -0.237 0.000 1.066 22 M CA 1.798 56.979 55.300 -0.199 0.000 1.107 22 M CB -0.320 32.190 32.600 -0.151 0.000 1.356 22 M HN 0.048 nan 8.290 nan 0.000 0.406 23 D N 0.307 120.543 120.400 -0.273 0.000 2.144 23 D HA -0.128 4.516 4.640 0.008 0.000 0.199 23 D C 1.648 177.797 176.300 -0.252 0.000 0.984 23 D CA 1.105 54.939 54.000 -0.276 0.000 0.834 23 D CB -0.213 40.424 40.800 -0.271 0.000 0.955 23 D HN 0.223 nan 8.370 nan 0.000 0.465 24 N N 0.086 118.596 118.700 -0.316 0.000 2.120 24 N HA -0.104 4.641 4.740 0.008 0.000 0.188 24 N C 2.034 177.476 175.510 -0.113 0.000 1.024 24 N CA 0.552 53.456 53.050 -0.245 0.000 0.852 24 N CB -0.295 38.022 38.487 -0.284 0.000 1.003 24 N HN 0.327 nan 8.380 nan 0.000 0.424 25 I N 0.821 121.340 120.570 -0.085 0.000 2.179 25 I HA -0.248 3.926 4.170 0.008 0.000 0.242 25 I C 2.228 178.395 176.117 0.084 0.000 1.088 25 I CA 1.133 62.465 61.300 0.053 0.000 1.357 25 I CB -0.275 37.722 38.000 -0.005 0.000 1.051 25 I HN 0.075 nan 8.210 nan 0.000 0.409 26 A N 0.557 123.339 122.820 -0.062 0.000 1.933 26 A HA -0.129 4.196 4.320 0.008 0.000 0.218 26 A C 2.501 180.048 177.584 -0.061 0.000 1.175 26 A CA 1.774 53.760 52.037 -0.085 0.000 0.628 26 A CB -0.765 18.134 19.000 -0.168 0.000 0.814 26 A HN 0.437 nan 8.150 nan 0.000 0.444 27 A N -0.378 122.389 122.820 -0.088 0.000 1.968 27 A HA -0.100 4.225 4.320 0.008 0.000 0.217 27 A C 1.664 179.170 177.584 -0.129 0.000 1.169 27 A CA 1.760 53.736 52.037 -0.102 0.000 0.638 27 A CB -0.375 18.556 19.000 -0.114 0.000 0.812 27 A HN 0.409 nan 8.150 nan 0.000 0.446 28 D N -1.651 118.660 120.400 -0.147 0.000 2.289 28 D HA 0.094 4.739 4.640 0.008 0.000 0.207 28 D C -0.392 175.460 176.300 -0.746 0.000 0.966 28 D CA 0.771 54.531 54.000 -0.400 0.000 0.868 28 D CB 0.016 40.584 40.800 -0.386 0.000 0.943 28 D HN 0.441 nan 8.370 nan 0.000 0.514 29 F N 0.050 119.962 119.950 -0.063 0.000 2.577 29 F HA 0.256 4.787 4.527 0.006 0.000 0.342 29 F C -1.703 174.056 175.800 -0.069 0.000 1.479 29 F CA -1.541 56.429 58.000 -0.050 0.000 1.110 29 F CB 1.548 40.525 39.000 -0.038 0.000 1.306 29 F HN -0.163 nan 8.300 nan 0.000 0.554 30 P HA -0.086 nan 4.420 nan 0.000 0.226 30 P C 0.483 177.777 177.300 -0.009 0.000 1.153 30 P CA 1.221 64.311 63.100 -0.016 0.000 0.777 30 P CB 0.431 32.105 31.700 -0.043 0.000 0.794 31 D N -1.033 119.377 120.400 0.017 0.000 2.340 31 D HA 0.038 4.683 4.640 0.008 0.000 0.220 31 D C 1.543 177.834 176.300 -0.015 0.000 1.039 31 D CA 0.281 54.288 54.000 0.010 0.000 0.866 31 D CB 0.230 41.051 40.800 0.035 0.000 0.913 31 D HN 0.190 nan 8.370 nan 0.000 0.523 32 L N -0.591 120.623 121.223 -0.015 0.000 2.600 32 L HA 0.423 4.768 4.340 0.008 0.000 0.213 32 L C -0.082 176.721 176.870 -0.112 0.000 1.045 32 L CA 0.385 55.165 54.840 -0.100 0.000 0.863 32 L CB 0.426 42.395 42.059 -0.149 0.000 1.189 32 L HN -0.175 nan 8.230 nan 0.000 0.484 33 A N 0.479 123.239 122.820 -0.100 0.000 2.355 33 A HA 0.850 5.175 4.320 0.008 0.000 0.317 33 A C -0.937 176.489 177.584 -0.263 0.000 1.094 33 A CA -0.647 51.214 52.037 -0.294 0.000 0.764 33 A CB 1.038 19.912 19.000 -0.210 0.000 1.230 33 A HN 0.111 nan 8.150 nan 0.000 0.448 34 R N 1.473 121.758 120.500 -0.358 0.000 2.628 34 R HA 0.396 4.740 4.340 0.008 0.000 0.288 34 R C -0.780 175.355 176.300 -0.275 0.000 0.980 34 R CA -0.716 55.239 56.100 -0.241 0.000 0.891 34 R CB 2.243 32.449 30.300 -0.158 0.000 1.188 34 R HN 0.874 nan 8.270 nan 0.000 0.450 35 R N 2.189 122.556 120.500 -0.221 0.000 2.254 35 R HA 0.414 4.759 4.340 0.008 0.000 0.318 35 R C -1.046 175.186 176.300 -0.114 0.000 1.031 35 R CA -0.303 55.662 56.100 -0.225 0.000 0.905 35 R CB 0.892 31.005 30.300 -0.312 0.000 1.050 35 R HN 0.306 nan 8.270 nan 0.000 0.456 36 V N 5.144 125.032 119.914 -0.043 0.000 2.487 36 V HA 0.256 4.381 4.120 0.008 0.000 0.298 36 V C -0.227 175.946 176.094 0.131 0.000 1.028 36 V CA -0.901 61.433 62.300 0.057 0.000 0.860 36 V CB 1.713 33.583 31.823 0.078 0.000 0.991 36 V HN 0.718 nan 8.190 nan 0.000 0.427 37 K N 4.281 124.792 120.400 0.186 0.000 2.297 37 K HA 0.384 4.709 4.320 0.008 0.000 0.286 37 K C 0.730 177.365 176.600 0.059 0.000 1.053 37 K CA -0.277 56.077 56.287 0.112 0.000 0.940 37 K CB 0.716 33.268 32.500 0.086 0.000 1.019 37 K HN 0.806 nan 8.250 nan 0.000 0.475 38 I N 0.419 120.988 120.570 -0.001 0.000 4.057 38 I HA 0.410 4.584 4.170 0.008 0.000 0.334 38 I C 0.562 176.708 176.117 0.048 0.000 1.308 38 I CA -0.305 61.022 61.300 0.045 0.000 1.125 38 I CB 0.742 38.719 38.000 -0.038 0.000 1.034 38 I HN 0.730 nan 8.210 nan 0.000 0.401 39 G N 0.985 109.784 108.800 -0.002 0.000 2.367 39 G HA2 0.356 4.321 3.960 0.008 0.000 0.272 39 G HA3 0.356 4.321 3.960 0.008 0.000 0.272 39 G C -1.640 173.257 174.900 -0.006 0.000 1.271 39 G CA -0.228 44.864 45.100 -0.013 0.000 0.893 39 G HN 0.704 nan 8.290 nan 0.000 0.485 40 H N -1.504 117.536 119.070 -0.050 0.000 3.017 40 H HA 0.843 5.403 4.556 0.007 0.000 0.346 40 H C 0.113 175.437 175.328 -0.008 0.000 1.286 40 H CA -0.191 55.827 56.048 -0.051 0.000 1.120 40 H CB 1.238 30.969 29.762 -0.053 0.000 1.860 40 H HN 0.958 nan 8.280 nan 0.000 0.542 41 S N 0.295 116.072 115.700 0.128 0.000 2.707 41 S HA 0.175 4.650 4.470 0.008 0.000 0.276 41 S C 0.778 175.517 174.600 0.233 0.000 1.179 41 S CA -0.540 57.733 58.200 0.122 0.000 0.992 41 S CB 0.668 63.962 63.200 0.157 0.000 1.030 41 S HN 0.642 nan 8.310 nan 0.000 0.554 42 F N 1.400 121.396 119.950 0.077 0.000 2.120 42 F HA -0.080 4.451 4.527 0.007 0.000 0.300 42 F C 1.975 177.833 175.800 0.097 0.000 1.095 42 F CA 1.955 60.007 58.000 0.087 0.000 1.249 42 F CB -0.303 38.726 39.000 0.047 0.000 0.995 42 F HN 0.752 nan 8.300 nan 0.000 0.480 43 E N 0.260 120.559 120.200 0.166 0.000 2.403 43 E HA -0.014 4.341 4.350 0.008 0.000 0.187 43 E C -0.191 176.420 176.600 0.019 0.000 1.073 43 E CA 0.262 56.694 56.400 0.054 0.000 0.888 43 E CB -0.273 29.508 29.700 0.135 0.000 1.035 43 E HN 0.382 nan 8.360 nan 0.000 0.471 44 N N 1.612 120.337 118.700 0.041 0.000 2.780 44 N HA -0.175 4.570 4.740 0.008 0.000 0.248 44 N C -0.737 174.799 175.510 0.043 0.000 1.102 44 N CA 0.786 53.837 53.050 0.002 0.000 0.697 44 N CB -1.124 37.293 38.487 -0.116 0.000 1.028 44 N HN 0.296 nan 8.380 nan 0.000 0.554 45 R N 0.942 121.503 120.500 0.101 0.000 2.410 45 R HA 0.345 4.690 4.340 0.008 0.000 0.288 45 R C -2.027 174.315 176.300 0.069 0.000 1.051 45 R CA -1.323 54.844 56.100 0.112 0.000 1.021 45 R CB 0.715 31.111 30.300 0.161 0.000 1.032 45 R HN 0.012 nan 8.270 nan 0.000 0.481 46 P HA 0.015 nan 4.420 nan 0.000 0.271 46 P C -0.718 176.338 177.300 -0.407 0.000 1.218 46 P CA 0.241 63.140 63.100 -0.335 0.000 0.780 46 P CB 0.727 31.964 31.700 -0.773 0.000 0.901 47 M N 3.077 122.457 119.600 -0.367 0.000 2.129 47 M HA 0.340 4.824 4.480 0.008 0.000 0.348 47 M C -0.617 175.458 176.300 -0.375 0.000 1.116 47 M CA -0.303 54.851 55.300 -0.243 0.000 1.022 47 M CB 0.783 33.343 32.600 -0.066 0.000 1.599 47 M HN 0.315 nan 8.290 nan 0.000 0.449 48 Y N 2.094 122.289 120.300 -0.175 0.000 2.393 48 Y HA 0.641 5.196 4.550 0.007 0.000 0.341 48 Y C 0.056 175.862 175.900 -0.156 0.000 0.988 48 Y CA -1.238 56.723 58.100 -0.231 0.000 1.078 48 Y CB 1.750 39.945 38.460 -0.441 0.000 1.203 48 Y HN 0.488 nan 8.280 nan 0.000 0.453 49 V N 1.577 121.495 119.914 0.007 0.000 2.881 49 V HA 0.660 4.785 4.120 0.008 0.000 0.316 49 V C -0.972 175.020 176.094 -0.170 0.000 1.070 49 V CA -1.171 61.063 62.300 -0.111 0.000 0.976 49 V CB 2.009 33.710 31.823 -0.204 0.000 1.038 49 V HN 0.697 nan 8.190 nan 0.000 0.446 50 L N 2.648 123.712 121.223 -0.265 0.000 2.307 50 L HA 0.590 4.935 4.340 0.008 0.000 0.284 50 L C 0.026 176.486 176.870 -0.684 0.000 1.023 50 L CA -0.432 54.105 54.840 -0.505 0.000 0.810 50 L CB 1.650 43.321 42.059 -0.647 0.000 1.231 50 L HN 0.800 nan 8.230 nan 0.000 0.423 51 K N 3.604 123.555 120.400 -0.749 0.000 2.235 51 K HA 0.483 4.808 4.320 0.008 0.000 0.266 51 K C -1.535 174.520 176.600 -0.909 0.000 0.980 51 K CA -0.460 55.300 56.287 -0.877 0.000 0.849 51 K CB 0.855 32.928 32.500 -0.712 0.000 1.098 51 K HN 0.265 nan 8.250 nan 0.000 0.445 52 F N 1.975 121.674 119.950 -0.419 0.000 2.427 52 F HA 0.383 4.914 4.527 0.007 0.000 0.346 52 F C 0.368 175.986 175.800 -0.304 0.000 1.120 52 F CA -0.517 57.291 58.000 -0.320 0.000 1.033 52 F CB 2.101 40.931 39.000 -0.284 0.000 1.126 52 F HN 0.387 nan 8.300 nan 0.000 0.462 53 S N 0.767 116.395 115.700 -0.120 0.000 2.537 53 S HA 0.514 4.989 4.470 0.008 0.000 0.271 53 S C -0.234 174.301 174.600 -0.109 0.000 1.148 53 S CA -0.463 57.672 58.200 -0.109 0.000 0.868 53 S CB 1.411 64.548 63.200 -0.105 0.000 1.115 53 S HN 0.732 nan 8.310 nan 0.000 0.461 54 T N 0.887 115.401 114.554 -0.067 0.000 3.355 54 T HA 0.505 4.860 4.350 0.008 0.000 0.276 54 T C -0.057 174.650 174.700 0.011 0.000 1.003 54 T CA -0.542 61.538 62.100 -0.034 0.000 0.943 54 T CB -0.072 68.801 68.868 0.010 0.000 1.158 54 T HN 0.451 nan 8.240 nan 0.000 0.513 55 K N 0.649 121.066 120.400 0.027 0.000 2.702 55 K HA 0.253 4.578 4.320 0.008 0.000 0.182 55 K C 0.945 177.563 176.600 0.029 0.000 1.167 55 K CA -0.403 55.901 56.287 0.030 0.000 1.128 55 K CB 1.086 33.601 32.500 0.025 0.000 0.838 55 K HN 0.484 nan 8.250 nan 0.000 0.491 56 G N 1.562 110.379 108.800 0.029 0.000 2.630 56 G HA2 0.203 4.168 3.960 0.008 0.000 0.236 56 G HA3 0.203 4.168 3.960 0.008 0.000 0.236 56 G C 0.401 175.315 174.900 0.023 0.000 1.248 56 G CA -0.241 44.873 45.100 0.024 0.000 0.844 56 G HN 0.025 nan 8.290 nan 0.000 0.588 57 V N -0.825 119.096 119.914 0.011 0.000 2.743 57 V HA 0.657 4.781 4.120 0.008 0.000 0.301 57 V C 1.022 177.106 176.094 -0.016 0.000 1.057 57 V CA -0.957 61.341 62.300 -0.003 0.000 1.006 57 V CB 1.165 32.983 31.823 -0.009 0.000 1.024 57 V HN 0.976 nan 8.190 nan 0.000 0.473 58 R N 0.638 121.107 120.500 -0.053 0.000 3.525 58 R HA -0.147 4.197 4.340 0.008 0.000 0.276 58 R C 0.198 176.485 176.300 -0.021 0.000 1.116 58 R CA 0.690 56.750 56.100 -0.066 0.000 0.745 58 R CB -0.987 29.285 30.300 -0.047 0.000 1.185 58 R HN 0.876 nan 8.270 nan 0.000 0.454 59 R N 1.164 121.671 120.500 0.012 0.000 2.590 59 R HA 0.102 4.447 4.340 0.008 0.000 0.274 59 R C -1.872 174.456 176.300 0.047 0.000 1.061 59 R CA -1.187 54.939 56.100 0.042 0.000 1.081 59 R CB 0.231 30.571 30.300 0.068 0.000 0.984 59 R HN -0.011 nan 8.270 nan 0.000 0.448 60 P HA 0.048 nan 4.420 nan 0.000 0.269 60 P C -1.231 176.088 177.300 0.032 0.000 1.215 60 P CA 0.018 63.139 63.100 0.035 0.000 0.780 60 P CB 0.909 32.646 31.700 0.062 0.000 0.898 61 A N 1.624 124.411 122.820 -0.055 0.000 2.515 61 A HA 0.691 5.016 4.320 0.008 0.000 0.296 61 A C -1.229 176.446 177.584 0.152 0.000 1.094 61 A CA -0.615 51.393 52.037 -0.048 0.000 0.718 61 A CB 1.443 20.230 19.000 -0.355 0.000 1.307 61 A HN 0.290 nan 8.150 nan 0.000 0.408 62 V N 1.074 121.216 119.914 0.380 0.000 2.680 62 V HA 0.514 4.639 4.120 0.008 0.000 0.309 62 V C -0.962 175.600 176.094 0.780 0.000 1.052 62 V CA -0.590 62.056 62.300 0.576 0.000 0.908 62 V CB 1.991 34.029 31.823 0.358 0.000 1.001 62 V HN 0.863 nan 8.190 nan 0.000 0.431 63 W N 5.906 127.546 121.300 0.566 0.000 2.475 63 W HA 0.655 5.318 4.660 0.005 0.000 0.317 63 W C -1.822 174.704 176.519 0.012 0.000 1.046 63 W CA -0.763 56.770 57.345 0.312 0.000 1.215 63 W CB 1.587 31.082 29.460 0.059 0.000 1.335 63 W HN 0.429 nan 8.180 nan 0.000 0.471 64 L N 6.286 127.343 121.223 -0.276 0.000 2.298 64 L HA 0.270 4.614 4.340 0.008 0.000 0.284 64 L C -0.323 176.368 176.870 -0.299 0.000 1.013 64 L CA -0.568 54.166 54.840 -0.177 0.000 0.824 64 L CB 1.359 43.385 42.059 -0.055 0.000 1.221 64 L HN 0.381 nan 8.230 nan 0.000 0.418 65 N N 2.304 120.942 118.700 -0.103 0.000 2.362 65 N HA 0.794 5.539 4.740 0.008 0.000 0.298 65 N C -1.133 174.423 175.510 0.076 0.000 1.048 65 N CA -0.195 52.888 53.050 0.055 0.000 0.858 65 N CB 1.941 40.534 38.487 0.176 0.000 1.218 65 N HN 0.735 nan 8.380 nan 0.000 0.488 66 A N 1.070 123.933 122.820 0.072 0.000 2.556 66 A HA 0.709 5.034 4.320 0.008 0.000 0.294 66 A C 0.426 178.032 177.584 0.037 0.000 1.091 66 A CA -0.258 51.810 52.037 0.052 0.000 0.704 66 A CB 0.881 19.916 19.000 0.057 0.000 1.300 66 A HN 1.104 nan 8.150 nan 0.000 0.406 67 G N 0.057 108.865 108.800 0.013 0.000 2.221 67 G HA2 -0.216 3.749 3.960 0.008 0.000 0.265 67 G HA3 -0.216 3.749 3.960 0.008 0.000 0.265 67 G C 0.692 175.619 174.900 0.045 0.000 1.041 67 G CA 0.547 45.667 45.100 0.034 0.000 0.807 67 G HN 1.199 nan 8.290 nan 0.000 0.502 68 I N -0.740 119.801 120.570 -0.048 0.000 2.546 68 I HA 0.050 4.225 4.170 0.008 0.000 0.255 68 I C 1.069 177.175 176.117 -0.018 0.000 1.163 68 I CA 0.710 61.989 61.300 -0.035 0.000 1.457 68 I CB 0.129 38.093 38.000 -0.061 0.000 1.092 68 I HN 0.430 nan 8.210 nan 0.000 0.434 69 H N -0.635 118.486 119.070 0.085 0.000 2.581 69 H HA 0.155 4.716 4.556 0.008 0.000 0.308 69 H C 1.389 176.813 175.328 0.160 0.000 1.040 69 H CA -0.166 55.951 56.048 0.114 0.000 1.231 69 H CB 1.209 31.039 29.762 0.113 0.000 1.396 69 H HN 0.101 nan 8.280 nan 0.000 0.467 70 S N 3.429 119.341 115.700 0.353 0.000 2.419 70 S HA -0.225 4.249 4.470 0.008 0.000 0.233 70 S C 1.884 176.797 174.600 0.522 0.000 1.016 70 S CA 0.837 59.311 58.200 0.457 0.000 0.974 70 S CB -0.112 63.403 63.200 0.526 0.000 0.786 70 S HN 0.725 nan 8.310 nan 0.000 0.492 71 R N 1.669 122.317 120.500 0.247 0.000 2.316 71 R HA 0.132 4.477 4.340 0.008 0.000 0.202 71 R C 0.161 176.509 176.300 0.080 0.000 1.029 71 R CA 0.789 56.902 56.100 0.021 0.000 1.018 71 R CB -0.565 29.536 30.300 -0.331 0.000 0.888 71 R HN 0.430 nan 8.270 nan 0.000 0.471 72 E N 0.899 121.276 120.200 0.296 0.000 2.232 72 E HA -0.002 4.353 4.350 0.008 0.000 0.296 72 E C -0.295 176.605 176.600 0.499 0.000 1.372 72 E CA -0.553 56.091 56.400 0.407 0.000 1.527 72 E CB 0.043 29.989 29.700 0.409 0.000 1.424 72 E HN 0.334 nan 8.360 nan 0.000 0.485 73 W N 0.488 121.901 121.300 0.187 0.000 2.364 73 W HA -0.167 4.498 4.660 0.008 0.000 0.281 73 W C 1.792 178.494 176.519 0.304 0.000 1.219 73 W CA 0.201 57.641 57.345 0.159 0.000 1.220 73 W CB -0.411 28.906 29.460 -0.238 0.000 1.127 73 W HN 0.423 nan 8.180 nan 0.000 0.556 74 I N 1.001 121.904 120.570 0.554 0.000 2.567 74 I HA -0.252 3.923 4.170 0.008 0.000 0.257 74 I C 2.562 178.893 176.117 0.357 0.000 1.184 74 I CA 1.940 63.541 61.300 0.503 0.000 1.451 74 I CB -0.815 37.423 38.000 0.398 0.000 1.089 74 I HN -0.059 nan 8.210 nan 0.000 0.441 75 S N -0.167 115.727 115.700 0.323 0.000 2.355 75 S HA -0.228 4.247 4.470 0.008 0.000 0.222 75 S C 1.901 176.605 174.600 0.173 0.000 1.031 75 S CA 1.095 59.431 58.200 0.227 0.000 0.993 75 S CB -0.658 62.661 63.200 0.199 0.000 0.859 75 S HN 0.540 nan 8.310 nan 0.000 0.453 76 Q N 1.740 121.627 119.800 0.147 0.000 2.119 76 Q HA 0.306 4.651 4.340 0.008 0.000 0.201 76 Q C 2.498 178.589 176.000 0.151 0.000 0.972 76 Q CA 1.469 57.301 55.803 0.049 0.000 0.847 76 Q CB -0.770 27.846 28.738 -0.204 0.000 0.903 76 Q HN 0.738 nan 8.270 nan 0.000 0.433 77 A N -0.051 122.926 122.820 0.260 0.000 1.930 77 A HA -0.170 4.155 4.320 0.008 0.000 0.217 77 A C 2.204 179.954 177.584 0.276 0.000 1.175 77 A CA 1.838 54.057 52.037 0.303 0.000 0.627 77 A CB -0.848 18.350 19.000 0.331 0.000 0.815 77 A HN 0.346 nan 8.150 nan 0.000 0.443 78 T N 0.066 114.751 114.554 0.218 0.000 2.821 78 T HA 0.054 4.408 4.350 0.008 0.000 0.267 78 T C 2.219 177.053 174.700 0.224 0.000 1.046 78 T CA 1.345 63.547 62.100 0.169 0.000 1.139 78 T CB -0.353 68.578 68.868 0.106 0.000 0.871 78 T HN 0.575 nan 8.240 nan 0.000 0.454 79 A N 1.166 124.091 122.820 0.176 0.000 1.902 79 A HA -0.034 4.291 4.320 0.008 0.000 0.217 79 A C 2.221 179.896 177.584 0.153 0.000 1.181 79 A CA 1.231 53.351 52.037 0.138 0.000 0.623 79 A CB -0.695 18.357 19.000 0.087 0.000 0.818 79 A HN 0.436 nan 8.150 nan 0.000 0.443 80 I N -1.837 118.852 120.570 0.198 0.000 2.394 80 I HA -0.145 4.030 4.170 0.008 0.000 0.251 80 I C 2.024 178.323 176.117 0.302 0.000 1.136 80 I CA 0.924 62.340 61.300 0.193 0.000 1.425 80 I CB -0.376 37.720 38.000 0.159 0.000 1.079 80 I HN 0.614 nan 8.210 nan 0.000 0.425 81 W N 0.835 122.246 121.300 0.186 0.000 2.358 81 W HA -0.246 4.420 4.660 0.008 0.000 0.303 81 W C 2.378 178.744 176.519 -0.254 0.000 1.208 81 W CA 2.269 59.615 57.345 0.003 0.000 1.274 81 W CB -0.434 29.040 29.460 0.024 0.000 1.138 81 W HN 0.003 nan 8.180 nan 0.000 0.515 82 T N 0.695 115.341 114.554 0.154 0.000 2.746 82 T HA -0.222 4.133 4.350 0.008 0.000 0.267 82 T C 1.964 176.371 174.700 -0.488 0.000 1.039 82 T CA 1.935 63.925 62.100 -0.184 0.000 1.142 82 T CB -0.951 67.952 68.868 0.058 0.000 0.866 82 T HN 0.282 nan 8.240 nan 0.000 0.444 83 A N 1.943 124.612 122.820 -0.252 0.000 1.892 83 A HA -0.202 4.123 4.320 0.008 0.000 0.218 83 A C 2.260 179.603 177.584 -0.401 0.000 1.188 83 A CA 2.230 54.147 52.037 -0.200 0.000 0.631 83 A CB -0.571 18.464 19.000 0.058 0.000 0.822 83 A HN 0.344 nan 8.150 nan 0.000 0.447 84 R N -0.040 120.172 120.500 -0.480 0.000 2.092 84 R HA -0.088 4.257 4.340 0.008 0.000 0.231 84 R C 1.988 177.780 176.300 -0.847 0.000 1.119 84 R CA 2.076 57.802 56.100 -0.623 0.000 0.970 84 R CB -0.436 29.369 30.300 -0.825 0.000 0.864 84 R HN 0.396 nan 8.270 nan 0.000 0.440 85 K N 0.314 120.024 120.400 -1.150 0.000 2.097 85 K HA 0.019 4.343 4.320 0.008 0.000 0.206 85 K C 1.861 177.885 176.600 -0.960 0.000 1.049 85 K CA 1.632 57.150 56.287 -1.282 0.000 0.933 85 K CB -0.332 31.002 32.500 -1.945 0.000 0.717 85 K HN 0.289 nan 8.250 nan 0.000 0.442 86 I N 0.421 120.425 120.570 -0.943 0.000 2.179 86 I HA -0.264 3.910 4.170 0.008 0.000 0.242 86 I C 2.095 177.861 176.117 -0.585 0.000 1.088 86 I CA 1.383 62.241 61.300 -0.736 0.000 1.357 86 I CB -0.328 37.040 38.000 -1.055 0.000 1.051 86 I HN 0.093 nan 8.210 nan 0.000 0.409 87 V N -2.703 116.804 119.914 -0.678 0.000 2.515 87 V HA -0.167 3.958 4.120 0.008 0.000 0.250 87 V C 2.313 177.986 176.094 -0.703 0.000 1.058 87 V CA 1.923 63.744 62.300 -0.799 0.000 1.064 87 V CB -0.810 30.231 31.823 -1.304 0.000 0.675 87 V HN 0.280 nan 8.190 nan 0.000 0.461 88 S N 0.784 116.148 115.700 -0.560 0.000 2.383 88 S HA -0.144 4.331 4.470 0.008 0.000 0.227 88 S C 1.603 176.070 174.600 -0.221 0.000 1.026 88 S CA 1.788 59.783 58.200 -0.341 0.000 0.981 88 S CB -0.430 62.543 63.200 -0.377 0.000 0.818 88 S HN 0.685 nan 8.310 nan 0.000 0.472 89 D N -0.449 119.809 120.400 -0.236 0.000 2.354 89 D HA 0.123 4.768 4.640 0.008 0.000 0.209 89 D C 0.109 176.388 176.300 -0.035 0.000 1.015 89 D CA -0.052 53.877 54.000 -0.120 0.000 0.867 89 D CB -0.148 40.595 40.800 -0.094 0.000 0.933 89 D HN 0.355 nan 8.370 nan 0.000 0.520 90 Y N 2.273 122.474 120.300 -0.165 0.000 2.721 90 Y HA -0.078 4.476 4.550 0.006 0.000 0.329 90 Y C 0.885 176.750 175.900 -0.057 0.000 1.211 90 Y CA 0.417 58.454 58.100 -0.105 0.000 1.512 90 Y CB -0.101 38.282 38.460 -0.128 0.000 1.249 90 Y HN 0.072 nan 8.280 nan 0.000 0.549 91 Q N 2.822 122.259 119.800 -0.605 0.000 2.460 91 Q HA -0.319 4.026 4.340 0.008 0.000 0.248 91 Q C 0.692 176.564 176.000 -0.212 0.000 0.847 91 Q CA 1.455 56.976 55.803 -0.471 0.000 1.214 91 Q CB -0.896 27.521 28.738 -0.535 0.000 1.523 91 Q HN 0.879 nan 8.270 nan 0.000 0.602 92 R N -0.197 120.218 120.500 -0.141 0.000 2.521 92 R HA 0.137 4.482 4.340 0.008 0.000 0.289 92 R C -0.406 175.863 176.300 -0.051 0.000 0.936 92 R CA 0.315 56.367 56.100 -0.080 0.000 1.089 92 R CB 0.800 31.063 30.300 -0.063 0.000 1.348 92 R HN 0.098 nan 8.270 nan 0.000 0.536 93 D N 0.071 120.444 120.400 -0.045 0.000 2.602 93 D HA 0.222 4.867 4.640 0.008 0.000 0.245 93 D C -2.256 174.032 176.300 -0.020 0.000 1.325 93 D CA -2.196 51.797 54.000 -0.011 0.000 0.952 93 D CB 2.170 42.991 40.800 0.035 0.000 1.317 93 D HN -0.302 nan 8.370 nan 0.000 0.577 94 P HA -0.062 nan 4.420 nan 0.000 0.219 94 P C 0.919 178.208 177.300 -0.019 0.000 1.146 94 P CA 1.227 64.308 63.100 -0.030 0.000 0.808 94 P CB 0.307 31.987 31.700 -0.032 0.000 0.779 95 A N -0.418 122.392 122.820 -0.017 0.000 1.841 95 A HA -0.168 4.157 4.320 0.008 0.000 0.214 95 A C 2.136 179.712 177.584 -0.013 0.000 1.195 95 A CA 1.442 53.459 52.037 -0.034 0.000 0.611 95 A CB -1.564 17.400 19.000 -0.059 0.000 0.835 95 A HN 0.134 nan 8.150 nan 0.000 0.443 96 I N 0.125 120.715 120.570 0.034 0.000 2.394 96 I HA -0.141 4.033 4.170 0.008 0.000 0.251 96 I C 2.268 178.448 176.117 0.106 0.000 1.136 96 I CA 2.125 63.475 61.300 0.083 0.000 1.425 96 I CB -0.553 37.571 38.000 0.206 0.000 1.079 96 I HN 0.328 nan 8.210 nan 0.000 0.425 97 T N -0.141 114.471 114.554 0.096 0.000 2.746 97 T HA -0.157 4.197 4.350 0.008 0.000 0.267 97 T C 2.012 176.773 174.700 0.102 0.000 1.039 97 T CA 1.814 63.989 62.100 0.126 0.000 1.142 97 T CB -0.522 68.327 68.868 -0.031 0.000 0.866 97 T HN 0.600 nan 8.240 nan 0.000 0.444 98 S N 1.088 116.812 115.700 0.040 0.000 2.436 98 S HA 0.073 4.548 4.470 0.008 0.000 0.228 98 S C 2.079 176.692 174.600 0.022 0.000 1.014 98 S CA 0.251 58.465 58.200 0.024 0.000 0.950 98 S CB -0.707 62.490 63.200 -0.005 0.000 0.784 98 S HN 0.452 nan 8.310 nan 0.000 0.504 99 I N 1.607 122.186 120.570 0.014 0.000 2.127 99 I HA -0.192 3.983 4.170 0.008 0.000 0.241 99 I C 2.375 178.510 176.117 0.031 0.000 1.075 99 I CA 1.489 62.794 61.300 0.008 0.000 1.334 99 I CB -0.416 37.576 38.000 -0.013 0.000 1.040 99 I HN 0.276 nan 8.210 nan 0.000 0.405 100 L N 0.271 121.526 121.223 0.053 0.000 2.201 100 L HA -0.202 4.143 4.340 0.008 0.000 0.212 100 L C 2.555 179.460 176.870 0.058 0.000 1.105 100 L CA 1.055 55.921 54.840 0.043 0.000 0.775 100 L CB -0.584 41.483 42.059 0.014 0.000 0.913 100 L HN 0.334 nan 8.230 nan 0.000 0.440 101 E N 0.840 121.090 120.200 0.082 0.000 2.118 101 E HA -0.254 4.101 4.350 0.008 0.000 0.195 101 E C 1.775 178.403 176.600 0.045 0.000 0.992 101 E CA 1.427 57.869 56.400 0.069 0.000 0.804 101 E CB 0.189 29.924 29.700 0.058 0.000 0.741 101 E HN 0.465 nan 8.360 nan 0.000 0.458 102 K N -0.613 119.810 120.400 0.038 0.000 2.367 102 K HA 0.197 4.522 4.320 0.008 0.000 0.195 102 K C 0.668 177.292 176.600 0.040 0.000 1.060 102 K CA 0.213 56.520 56.287 0.034 0.000 1.022 102 K CB 0.771 33.286 32.500 0.025 0.000 0.894 102 K HN 0.212 nan 8.250 nan 0.000 0.540 103 M N -0.445 119.180 119.600 0.041 0.000 2.578 103 M HA 0.420 4.904 4.480 0.008 0.000 0.276 103 M C -2.125 174.201 176.300 0.044 0.000 1.245 103 M CA -0.884 54.447 55.300 0.053 0.000 0.871 103 M CB 2.354 34.995 32.600 0.069 0.000 1.722 103 M HN -0.316 nan 8.290 nan 0.000 0.473 104 D N 2.300 122.731 120.400 0.053 0.000 2.253 104 D HA 0.654 5.299 4.640 0.008 0.000 0.249 104 D C -0.751 175.566 176.300 0.028 0.000 1.049 104 D CA 0.026 54.023 54.000 -0.006 0.000 0.929 104 D CB 1.906 42.688 40.800 -0.029 0.000 1.176 104 D HN 0.591 nan 8.370 nan 0.000 0.437 105 I N 1.392 121.943 120.570 -0.032 0.000 2.436 105 I HA 0.295 4.469 4.170 0.008 0.000 0.289 105 I C -0.711 175.357 176.117 -0.081 0.000 1.010 105 I CA -0.727 60.622 61.300 0.082 0.000 1.098 105 I CB 1.097 39.173 38.000 0.128 0.000 1.266 105 I HN 0.058 nan 8.210 nan 0.000 0.434 106 F N 6.565 126.556 119.950 0.067 0.000 2.436 106 F HA 0.539 5.069 4.527 0.004 0.000 0.340 106 F C -0.373 175.169 175.800 -0.429 0.000 1.113 106 F CA -0.749 57.125 58.000 -0.211 0.000 1.022 106 F CB 1.754 40.587 39.000 -0.279 0.000 1.128 106 F HN 0.207 nan 8.300 nan 0.000 0.466 107 L N 5.439 126.522 121.223 -0.233 0.000 2.376 107 L HA 0.596 4.941 4.340 0.008 0.000 0.275 107 L C -1.685 175.022 176.870 -0.272 0.000 0.987 107 L CA -0.776 53.937 54.840 -0.212 0.000 0.828 107 L CB 1.478 43.588 42.059 0.084 0.000 1.249 107 L HN 0.528 nan 8.230 nan 0.000 0.409 108 L N 8.597 129.633 121.223 -0.311 0.000 2.335 108 L HA 0.629 4.974 4.340 0.008 0.000 0.268 108 L C -2.095 174.772 176.870 -0.005 0.000 1.037 108 L CA -1.664 53.103 54.840 -0.121 0.000 0.895 108 L CB 1.163 43.214 42.059 -0.014 0.000 1.266 108 L HN 0.445 nan 8.230 nan 0.000 0.439 109 P HA -0.027 nan 4.420 nan 0.000 0.221 109 P C -0.358 176.957 177.300 0.026 0.000 1.150 109 P CA 0.873 63.997 63.100 0.041 0.000 0.800 109 P CB 0.260 31.996 31.700 0.059 0.000 0.787 110 V N -0.515 119.441 119.914 0.071 0.000 2.327 110 V HA 0.421 4.546 4.120 0.008 0.000 0.272 110 V C 0.981 177.142 176.094 0.111 0.000 1.019 110 V CA -0.405 61.913 62.300 0.031 0.000 0.814 110 V CB 0.527 32.338 31.823 -0.019 0.000 1.040 110 V HN -0.043 nan 8.190 nan 0.000 0.440 111 A N 3.280 126.167 122.820 0.113 0.000 2.167 111 A HA 0.063 4.387 4.320 0.008 0.000 0.214 111 A C 1.118 178.788 177.584 0.143 0.000 1.151 111 A CA 1.025 53.155 52.037 0.155 0.000 0.735 111 A CB -0.171 18.947 19.000 0.195 0.000 0.802 111 A HN 0.660 nan 8.150 nan 0.000 0.467 112 N N -0.670 118.117 118.700 0.145 0.000 2.790 112 N HA 0.241 4.986 4.740 0.008 0.000 0.256 112 N C -2.418 173.218 175.510 0.211 0.000 1.409 112 N CA -2.030 51.126 53.050 0.177 0.000 0.799 112 N CB 1.214 39.823 38.487 0.202 0.000 1.170 112 N HN -0.077 nan 8.380 nan 0.000 0.507 113 P HA -0.033 nan 4.420 nan 0.000 0.217 113 P C 0.448 177.883 177.300 0.225 0.000 1.150 113 P CA 1.057 64.281 63.100 0.206 0.000 0.832 113 P CB 0.609 32.434 31.700 0.208 0.000 0.787 114 D N -0.182 120.340 120.400 0.204 0.000 2.117 114 D HA -0.084 4.561 4.640 0.008 0.000 0.198 114 D C 2.336 178.756 176.300 0.199 0.000 0.982 114 D CA 1.650 55.758 54.000 0.179 0.000 0.828 114 D CB -1.160 39.738 40.800 0.163 0.000 0.967 114 D HN 0.168 nan 8.370 nan 0.000 0.464 115 G N -0.318 108.645 108.800 0.272 0.000 2.418 115 G HA2 -0.311 3.654 3.960 0.008 0.000 0.217 115 G HA3 -0.311 3.654 3.960 0.008 0.000 0.217 115 G C 1.598 176.760 174.900 0.437 0.000 1.158 115 G CA 0.547 45.890 45.100 0.405 0.000 0.771 115 G HN 0.257 nan 8.290 nan 0.000 0.545 116 Y N 1.261 121.704 120.300 0.239 0.000 2.200 116 Y HA -0.089 4.467 4.550 0.008 0.000 0.290 116 Y C 2.876 178.869 175.900 0.155 0.000 1.137 116 Y CA 1.226 59.445 58.100 0.198 0.000 1.163 116 Y CB -0.374 38.134 38.460 0.080 0.000 0.988 116 Y HN 0.037 nan 8.280 nan 0.000 0.518 117 V N -0.484 119.508 119.914 0.130 0.000 2.332 117 V HA -0.345 3.780 4.120 0.008 0.000 0.248 117 V C 2.050 178.165 176.094 0.035 0.000 1.055 117 V CA 2.269 64.578 62.300 0.016 0.000 1.038 117 V CB -1.126 30.739 31.823 0.070 0.000 0.651 117 V HN 0.514 nan 8.190 nan 0.000 0.450 118 Y N 1.910 122.190 120.300 -0.033 0.000 2.224 118 Y HA -0.280 4.275 4.550 0.008 0.000 0.289 118 Y C 2.884 178.784 175.900 -0.001 0.000 1.146 118 Y CA 2.100 60.147 58.100 -0.090 0.000 1.182 118 Y CB -0.526 37.767 38.460 -0.278 0.000 0.983 118 Y HN 0.483 nan 8.280 nan 0.000 0.524 119 T N -2.531 112.141 114.554 0.196 0.000 2.962 119 T HA -0.158 4.197 4.350 0.008 0.000 0.270 119 T C 1.545 176.351 174.700 0.177 0.000 1.088 119 T CA 1.324 63.556 62.100 0.221 0.000 1.127 119 T CB -0.182 68.967 68.868 0.469 0.000 0.883 119 T HN 0.372 nan 8.240 nan 0.000 0.493 120 Q N 0.873 120.691 119.800 0.030 0.000 2.398 120 Q HA 0.062 4.407 4.340 0.008 0.000 0.204 120 Q C 2.197 178.164 176.000 -0.054 0.000 0.932 120 Q CA 1.574 57.371 55.803 -0.010 0.000 0.916 120 Q CB 0.295 28.887 28.738 -0.242 0.000 1.024 120 Q HN 0.891 nan 8.270 nan 0.000 0.504 121 T N -4.036 110.444 114.554 -0.122 0.000 2.954 121 T HA 0.173 4.528 4.350 0.008 0.000 0.252 121 T C 1.512 176.070 174.700 -0.237 0.000 0.983 121 T CA -0.118 61.894 62.100 -0.148 0.000 0.941 121 T CB 0.484 69.275 68.868 -0.128 0.000 1.141 121 T HN -0.087 nan 8.240 nan 0.000 0.500 122 Q N 0.741 120.293 119.800 -0.414 0.000 2.546 122 Q HA 0.362 4.706 4.340 0.008 0.000 0.226 122 Q C -0.094 175.633 176.000 -0.454 0.000 0.769 122 Q CA 0.344 55.800 55.803 -0.579 0.000 0.954 122 Q CB 0.787 28.811 28.738 -1.191 0.000 1.319 122 Q HN 0.583 nan 8.270 nan 0.000 0.534 123 N N 0.607 119.052 118.700 -0.427 0.000 2.629 123 N HA 0.161 4.906 4.740 0.008 0.000 0.277 123 N C 0.108 175.641 175.510 0.039 0.000 1.188 123 N CA 0.009 53.008 53.050 -0.084 0.000 0.835 123 N CB 1.079 39.655 38.487 0.148 0.000 1.420 123 N HN -0.162 nan 8.380 nan 0.000 0.542 124 R N 2.930 123.412 120.500 -0.029 0.000 2.200 124 R HA 0.044 4.389 4.340 0.008 0.000 0.234 124 R C 0.476 176.724 176.300 -0.087 0.000 1.127 124 R CA 1.563 57.602 56.100 -0.102 0.000 0.989 124 R CB -0.129 30.038 30.300 -0.221 0.000 0.869 124 R HN 0.685 nan 8.270 nan 0.000 0.459 125 L N -0.362 120.869 121.223 0.013 0.000 2.700 125 L HA 0.203 4.548 4.340 0.008 0.000 0.234 125 L C 0.350 177.243 176.870 0.039 0.000 1.156 125 L CA -0.718 54.110 54.840 -0.020 0.000 0.946 125 L CB -0.186 41.873 42.059 0.000 0.000 1.216 125 L HN 0.197 nan 8.230 nan 0.000 0.493 126 W N 2.371 123.692 121.300 0.036 0.000 2.210 126 W HA -0.004 4.660 4.660 0.007 0.000 0.330 126 W C 1.052 177.596 176.519 0.042 0.000 1.334 126 W CA 0.348 57.755 57.345 0.103 0.000 1.227 126 W CB 0.805 30.450 29.460 0.307 0.000 1.178 126 W HN 0.222 nan 8.180 nan 0.000 0.560 127 R N 3.427 123.560 120.500 -0.612 0.000 2.164 127 R HA 0.079 4.424 4.340 0.008 0.000 0.198 127 R C 0.596 176.788 176.300 -0.180 0.000 1.028 127 R CA 0.324 56.212 56.100 -0.354 0.000 1.083 127 R CB 0.185 30.218 30.300 -0.444 0.000 1.026 127 R HN 0.322 nan 8.270 nan 0.000 0.514 128 K N 0.814 120.900 120.400 -0.523 0.000 2.318 128 K HA 0.110 4.435 4.320 0.008 0.000 0.243 128 K C 0.344 177.144 176.600 0.332 0.000 1.047 128 K CA 0.155 56.407 56.287 -0.059 0.000 0.937 128 K CB 0.639 33.041 32.500 -0.164 0.000 1.225 128 K HN 0.151 nan 8.250 nan 0.000 0.506 129 T N -0.884 113.831 114.554 0.269 0.000 2.652 129 T HA 0.121 4.476 4.350 0.008 0.000 0.319 129 T C 0.778 175.654 174.700 0.294 0.000 1.029 129 T CA -0.323 61.929 62.100 0.254 0.000 0.990 129 T CB 0.428 69.362 68.868 0.111 0.000 1.098 129 T HN 0.359 nan 8.240 nan 0.000 0.520 130 R N 0.546 121.091 120.500 0.075 0.000 2.652 130 R HA 0.255 4.600 4.340 0.008 0.000 0.372 130 R C 0.554 176.663 176.300 -0.319 0.000 1.104 130 R CA -0.231 55.802 56.100 -0.111 0.000 1.072 130 R CB -0.277 29.922 30.300 -0.169 0.000 1.367 130 R HN 0.857 nan 8.270 nan 0.000 0.577 131 S N 0.360 115.759 115.700 -0.501 0.000 2.585 131 S HA 0.249 4.724 4.470 0.008 0.000 0.273 131 S C 0.513 174.656 174.600 -0.763 0.000 1.339 131 S CA -0.610 56.810 58.200 -1.299 0.000 1.028 131 S CB 1.893 64.573 63.200 -0.866 0.000 0.906 131 S HN 0.250 nan 8.310 nan 0.000 0.528 132 R N 1.311 121.315 120.500 -0.827 0.000 2.539 132 R HA 0.172 4.517 4.340 0.008 0.000 0.275 132 R C -0.922 175.303 176.300 -0.126 0.000 1.077 132 R CA -0.348 55.605 56.100 -0.244 0.000 1.097 132 R CB 0.207 30.512 30.300 0.007 0.000 1.018 132 R HN 0.704 nan 8.270 nan 0.000 0.483 133 N N 5.317 123.983 118.700 -0.057 0.000 2.626 133 N HA 0.272 5.016 4.740 0.008 0.000 0.242 133 N C -2.596 172.911 175.510 -0.004 0.000 1.005 133 N CA -1.567 51.473 53.050 -0.017 0.000 0.905 133 N CB 1.805 40.254 38.487 -0.064 0.000 1.128 133 N HN 0.430 nan 8.380 nan 0.000 0.512 134 P HA 0.095 nan 4.420 nan 0.000 0.265 134 P C 0.988 178.296 177.300 0.014 0.000 1.193 134 P CA 0.607 63.725 63.100 0.029 0.000 0.765 134 P CB 0.587 32.317 31.700 0.049 0.000 0.823 135 G N 1.213 110.017 108.800 0.007 0.000 2.176 135 G HA2 -0.218 3.747 3.960 0.008 0.000 0.253 135 G HA3 -0.218 3.747 3.960 0.008 0.000 0.253 135 G C 0.333 175.220 174.900 -0.022 0.000 0.979 135 G CA 0.268 45.366 45.100 -0.003 0.000 0.641 135 G HN 0.800 nan 8.290 nan 0.000 0.530 136 S N -0.786 114.895 115.700 -0.033 0.000 2.548 136 S HA 0.683 5.157 4.470 0.008 0.000 0.286 136 S C 1.251 175.829 174.600 -0.037 0.000 1.098 136 S CA 0.759 58.928 58.200 -0.052 0.000 0.930 136 S CB 1.700 64.840 63.200 -0.100 0.000 1.070 136 S HN 1.201 nan 8.310 nan 0.000 0.480 137 S N 1.483 117.163 115.700 -0.032 0.000 2.558 137 S HA 0.135 4.610 4.470 0.008 0.000 0.217 137 S C 0.676 175.263 174.600 -0.020 0.000 0.975 137 S CA -0.180 58.008 58.200 -0.020 0.000 0.912 137 S CB -0.713 62.481 63.200 -0.010 0.000 0.776 137 S HN 0.603 nan 8.310 nan 0.000 0.526 138 c N 3.161 121.738 118.600 -0.037 0.000 2.593 138 c HA 0.499 5.074 4.570 0.008 0.000 0.409 138 c C 0.410 174.491 174.090 -0.014 0.000 1.304 138 c CA -0.793 55.524 56.329 -0.020 0.000 2.007 138 c CB -0.710 41.757 42.510 -0.071 0.000 2.614 138 c HN 0.472 nan 8.230 nan 0.000 0.585 139 I N 2.827 123.437 120.570 0.066 0.000 2.460 139 I HA 0.669 4.843 4.170 0.008 0.000 0.298 139 I C 0.633 176.864 176.117 0.191 0.000 0.989 139 I CA 0.657 61.987 61.300 0.049 0.000 1.173 139 I CB 0.586 38.549 38.000 -0.062 0.000 1.338 139 I HN 1.021 nan 8.210 nan 0.000 0.456 140 G N 4.061 112.918 108.800 0.096 0.000 2.675 140 G HA2 0.312 4.276 3.960 0.008 0.000 0.686 140 G HA3 0.312 4.276 3.960 0.008 0.000 0.686 140 G C -1.063 173.956 174.900 0.198 0.000 1.215 140 G CA -0.362 44.840 45.100 0.171 0.000 0.777 140 G HN 1.058 nan 8.290 nan 0.000 0.638 141 A N 0.587 123.499 122.820 0.152 0.000 2.384 141 A HA 0.774 5.098 4.320 0.008 0.000 0.312 141 A C -0.240 177.392 177.584 0.079 0.000 1.113 141 A CA 0.009 52.126 52.037 0.133 0.000 0.779 141 A CB 1.788 20.760 19.000 -0.046 0.000 1.307 141 A HN 1.139 nan 8.150 nan 0.000 0.436 142 D N 1.974 122.414 120.400 0.065 0.000 2.338 142 D HA 0.229 4.874 4.640 0.008 0.000 0.255 142 D C -1.408 174.997 176.300 0.175 0.000 1.237 142 D CA -1.735 52.347 54.000 0.138 0.000 0.883 142 D CB 1.132 42.009 40.800 0.129 0.000 1.087 142 D HN 0.162 nan 8.370 nan 0.000 0.485 143 P HA -0.096 nan 4.420 nan 0.000 0.223 143 P C 0.651 178.151 177.300 0.332 0.000 1.151 143 P CA 0.525 63.719 63.100 0.155 0.000 0.787 143 P CB 0.401 32.178 31.700 0.128 0.000 0.788 144 N N -0.183 118.751 118.700 0.390 0.000 2.313 144 N HA 0.020 4.765 4.740 0.008 0.000 0.207 144 N C 0.919 176.682 175.510 0.421 0.000 1.141 144 N CA 0.104 53.434 53.050 0.467 0.000 0.830 144 N CB -0.192 38.522 38.487 0.377 0.000 1.008 144 N HN -0.134 nan 8.380 nan 0.000 0.481 145 R N -0.917 119.798 120.500 0.359 0.000 2.535 145 R HA 0.230 4.575 4.340 0.008 0.000 0.323 145 R C 0.564 177.055 176.300 0.319 0.000 0.979 145 R CA -0.081 56.186 56.100 0.278 0.000 1.120 145 R CB -0.349 30.044 30.300 0.156 0.000 1.306 145 R HN 0.283 nan 8.270 nan 0.000 0.540 146 N N -0.257 118.650 118.700 0.345 0.000 2.299 146 N HA 0.007 4.752 4.740 0.008 0.000 0.187 146 N C -0.539 175.037 175.510 0.110 0.000 1.099 146 N CA -0.117 53.069 53.050 0.227 0.000 0.867 146 N CB 0.444 38.889 38.487 -0.068 0.000 0.974 146 N HN -0.021 nan 8.380 nan 0.000 0.477 147 W N 1.298 122.654 121.300 0.095 0.000 2.161 147 W HA 0.252 4.915 4.660 0.006 0.000 0.344 147 W C 0.822 177.403 176.519 0.103 0.000 1.262 147 W CA -0.622 56.705 57.345 -0.031 0.000 1.270 147 W CB 0.093 29.528 29.460 -0.042 0.000 1.126 147 W HN -0.073 nan 8.180 nan 0.000 0.598 148 N N 1.756 120.630 118.700 0.289 0.000 3.245 148 N HA 0.355 5.100 4.740 0.008 0.000 0.296 148 N C -1.332 174.400 175.510 0.369 0.000 1.254 148 N CA -0.036 53.171 53.050 0.263 0.000 1.190 148 N CB -0.463 38.129 38.487 0.176 0.000 1.460 148 N HN 0.418 nan 8.380 nan 0.000 0.538 149 A N 0.965 123.975 122.820 0.317 0.000 2.651 149 A HA 0.454 4.779 4.320 0.008 0.000 0.290 149 A C 0.508 178.044 177.584 -0.079 0.000 1.185 149 A CA -0.595 51.546 52.037 0.173 0.000 0.746 149 A CB 0.158 19.381 19.000 0.373 0.000 1.213 149 A HN 0.372 nan 8.150 nan 0.000 0.429 150 S N 0.870 116.379 115.700 -0.318 0.000 3.614 150 S HA -0.214 4.260 4.470 0.008 0.000 0.360 150 S C 0.145 174.691 174.600 -0.090 0.000 1.023 150 S CA 0.803 58.786 58.200 -0.362 0.000 1.114 150 S CB -1.917 60.808 63.200 -0.792 0.000 0.907 150 S HN 1.656 nan 8.310 nan 0.000 0.470 151 F N 1.623 121.504 119.950 -0.114 0.000 2.623 151 F HA 0.284 4.816 4.527 0.008 0.000 0.386 151 F C 1.123 176.814 175.800 -0.182 0.000 1.068 151 F CA 1.305 59.240 58.000 -0.108 0.000 1.265 151 F CB 0.011 38.952 39.000 -0.098 0.000 1.026 151 F HN 1.021 nan 8.300 nan 0.000 0.568 152 A N 3.392 125.580 122.820 -1.053 0.000 2.905 152 A HA -0.132 4.193 4.320 0.008 0.000 0.260 152 A C 0.810 178.205 177.584 -0.315 0.000 1.398 152 A CA 0.906 52.395 52.037 -0.914 0.000 0.840 152 A CB -2.337 16.067 19.000 -0.992 0.000 1.059 152 A HN 1.589 nan 8.150 nan 0.000 0.647 153 G N -0.702 107.979 108.800 -0.197 0.000 2.714 153 G HA2 0.497 4.462 3.960 0.008 0.000 0.197 153 G HA3 0.497 4.462 3.960 0.008 0.000 0.197 153 G C 0.140 175.030 174.900 -0.018 0.000 1.449 153 G CA -0.305 44.752 45.100 -0.072 0.000 1.065 153 G HN 0.595 nan 8.290 nan 0.000 0.575 154 K N -0.322 120.096 120.400 0.028 0.000 2.414 154 K HA 0.366 4.691 4.320 0.008 0.000 0.272 154 K C 1.095 177.721 176.600 0.043 0.000 0.993 154 K CA 1.000 57.310 56.287 0.039 0.000 0.964 154 K CB 0.494 33.031 32.500 0.061 0.000 0.925 154 K HN 0.953 nan 8.250 nan 0.000 0.487 155 G N 0.147 108.956 108.800 0.017 0.000 2.155 155 G HA2 -0.274 3.690 3.960 0.008 0.000 0.257 155 G HA3 -0.274 3.690 3.960 0.008 0.000 0.257 155 G C -0.037 174.854 174.900 -0.015 0.000 0.983 155 G CA 0.401 45.493 45.100 -0.013 0.000 0.676 155 G HN 0.815 nan 8.290 nan 0.000 0.528 156 A N -1.257 121.567 122.820 0.006 0.000 2.435 156 A HA 0.961 5.286 4.320 0.008 0.000 0.296 156 A C 0.068 177.652 177.584 0.000 0.000 1.147 156 A CA 0.475 52.521 52.037 0.015 0.000 0.775 156 A CB 1.832 20.871 19.000 0.065 0.000 1.340 156 A HN 1.567 nan 8.150 nan 0.000 0.427 157 S N -1.196 114.459 115.700 -0.075 0.000 2.542 157 S HA 0.472 4.947 4.470 0.008 0.000 0.293 157 S C -0.594 173.824 174.600 -0.305 0.000 1.089 157 S CA -0.587 57.552 58.200 -0.102 0.000 0.961 157 S CB 1.257 64.418 63.200 -0.065 0.000 1.062 157 S HN 0.535 nan 8.310 nan 0.000 0.483 158 D N 1.795 122.120 120.400 -0.125 0.000 2.355 158 D HA 0.061 4.705 4.640 0.008 0.000 0.218 158 D C 0.049 176.350 176.300 0.001 0.000 1.004 158 D CA 0.420 54.391 54.000 -0.048 0.000 0.880 158 D CB -0.166 40.694 40.800 0.099 0.000 0.911 158 D HN 0.432 nan 8.370 nan 0.000 0.528 159 N N 1.353 120.004 118.700 -0.081 0.000 2.414 159 N HA 0.086 4.831 4.740 0.008 0.000 0.256 159 N C -1.975 173.227 175.510 -0.514 0.000 1.029 159 N CA -1.893 51.028 53.050 -0.216 0.000 0.948 159 N CB 1.864 40.272 38.487 -0.132 0.000 1.102 159 N HN -0.229 nan 8.380 nan 0.000 0.496 160 P HA 0.002 nan 4.420 nan 0.000 0.225 160 P C 0.658 177.651 177.300 -0.511 0.000 1.148 160 P CA 0.769 63.118 63.100 -1.251 0.000 0.779 160 P CB 0.184 31.381 31.700 -0.839 0.000 0.780 161 c N -1.636 116.783 118.600 -0.303 0.000 2.562 161 c HA 0.144 4.718 4.570 0.008 0.000 0.266 161 c C 1.546 175.557 174.090 -0.131 0.000 1.382 161 c CA 0.017 56.250 56.329 -0.160 0.000 1.742 161 c CB -1.587 40.855 42.510 -0.113 0.000 1.812 161 c HN 0.223 nan 8.230 nan 0.000 0.559 162 S N 0.740 116.360 115.700 -0.135 0.000 2.565 162 S HA 0.077 4.551 4.470 0.008 0.000 0.276 162 S C 1.017 175.558 174.600 -0.097 0.000 1.326 162 S CA -0.180 57.964 58.200 -0.095 0.000 1.045 162 S CB 0.507 63.666 63.200 -0.068 0.000 0.918 162 S HN 0.534 nan 8.310 nan 0.000 0.505 163 E N 1.729 121.849 120.200 -0.132 0.000 2.333 163 E HA -0.095 4.260 4.350 0.008 0.000 0.198 163 E C 1.087 177.614 176.600 -0.122 0.000 1.007 163 E CA 1.205 57.496 56.400 -0.181 0.000 0.845 163 E CB -0.044 29.536 29.700 -0.201 0.000 0.766 163 E HN 0.631 nan 8.360 nan 0.000 0.507 164 V N -1.777 118.093 119.914 -0.073 0.000 3.006 164 V HA 0.163 4.288 4.120 0.008 0.000 0.357 164 V C -0.030 176.059 176.094 -0.010 0.000 1.377 164 V CA -0.860 61.419 62.300 -0.035 0.000 1.198 164 V CB -1.024 30.760 31.823 -0.064 0.000 1.216 164 V HN 0.034 nan 8.190 nan 0.000 0.520 165 Y N 3.755 123.965 120.300 -0.150 0.000 2.721 165 Y HA 0.167 4.722 4.550 0.008 0.000 0.329 165 Y C 1.572 177.378 175.900 -0.156 0.000 1.211 165 Y CA 0.263 58.227 58.100 -0.227 0.000 1.512 165 Y CB 0.509 38.863 38.460 -0.177 0.000 1.249 165 Y HN 0.701 nan 8.280 nan 0.000 0.549 166 H N 3.478 122.260 119.070 -0.481 0.000 2.551 166 H HA 0.426 4.987 4.556 0.008 0.000 0.266 166 H C 1.027 176.060 175.328 -0.491 0.000 0.977 166 H CA -0.343 55.444 56.048 -0.436 0.000 1.163 166 H CB -0.457 28.955 29.762 -0.584 0.000 1.381 166 H HN 0.913 nan 8.280 nan 0.000 0.581 167 G N 0.533 108.601 108.800 -1.220 0.000 2.712 167 G HA2 -0.200 3.765 3.960 0.008 0.000 0.683 167 G HA3 -0.200 3.765 3.960 0.008 0.000 0.683 167 G C -1.915 172.950 174.900 -0.059 0.000 1.320 167 G CA -0.423 44.247 45.100 -0.716 0.000 0.847 167 G HN 0.223 nan 8.290 nan 0.000 0.553 168 P HA 0.062 nan 4.420 nan 0.000 0.222 168 P C 0.483 177.903 177.300 0.199 0.000 1.153 168 P CA 2.200 65.412 63.100 0.186 0.000 0.798 168 P CB -0.076 31.716 31.700 0.153 0.000 0.796 169 H N -3.756 115.304 119.070 -0.017 0.000 3.003 169 H HA 0.680 5.240 4.556 0.007 0.000 0.327 169 H C -1.083 173.668 175.328 -0.962 0.000 1.353 169 H CA -1.180 54.594 56.048 -0.457 0.000 1.142 169 H CB 0.014 29.609 29.762 -0.279 0.000 1.864 169 H HN -0.015 nan 8.280 nan 0.000 0.529 170 A N 1.120 123.092 122.820 -1.413 0.000 2.531 170 A HA 0.219 4.544 4.320 0.008 0.000 0.236 170 A C 0.406 177.745 177.584 -0.408 0.000 1.062 170 A CA 0.376 51.816 52.037 -0.995 0.000 0.760 170 A CB -0.668 17.926 19.000 -0.676 0.000 0.995 170 A HN 0.906 nan 8.150 nan 0.000 0.501 171 N N 0.271 118.728 118.700 -0.406 0.000 2.753 171 N HA -0.234 4.511 4.740 0.008 0.000 0.251 171 N C 1.161 176.493 175.510 -0.297 0.000 1.097 171 N CA 1.475 54.306 53.050 -0.365 0.000 0.786 171 N CB -1.862 36.449 38.487 -0.293 0.000 1.137 171 N HN 1.087 nan 8.380 nan 0.000 0.566 172 S N -1.048 114.369 115.700 -0.472 0.000 2.402 172 S HA -0.099 4.376 4.470 0.008 0.000 0.229 172 S C 0.600 175.055 174.600 -0.241 0.000 1.021 172 S CA 0.594 58.480 58.200 -0.522 0.000 0.974 172 S CB 0.183 62.906 63.200 -0.796 0.000 0.800 172 S HN 0.205 nan 8.310 nan 0.000 0.484 173 E N 1.681 121.738 120.200 -0.238 0.000 2.257 173 E HA 0.201 4.556 4.350 0.008 0.000 0.278 173 E C 0.904 177.400 176.600 -0.173 0.000 1.049 173 E CA -0.155 56.151 56.400 -0.156 0.000 0.876 173 E CB 1.481 31.091 29.700 -0.150 0.000 1.035 173 E HN 0.126 nan 8.360 nan 0.000 0.419 174 V N 3.821 123.675 119.914 -0.099 0.000 2.594 174 V HA -0.283 3.842 4.120 0.008 0.000 0.253 174 V C 1.355 177.319 176.094 -0.218 0.000 1.069 174 V CA 1.974 64.171 62.300 -0.171 0.000 1.082 174 V CB -0.001 31.706 31.823 -0.193 0.000 0.680 174 V HN 0.539 nan 8.190 nan 0.000 0.469 175 E N -0.281 119.828 120.200 -0.152 0.000 2.110 175 E HA -0.145 4.210 4.350 0.008 0.000 0.193 175 E C 2.094 178.571 176.600 -0.206 0.000 0.988 175 E CA 1.579 57.905 56.400 -0.123 0.000 0.804 175 E CB -0.282 29.402 29.700 -0.028 0.000 0.745 175 E HN 0.538 nan 8.360 nan 0.000 0.458 176 V N 0.792 120.494 119.914 -0.352 0.000 2.346 176 V HA -0.187 3.938 4.120 0.008 0.000 0.244 176 V C 2.255 177.928 176.094 -0.700 0.000 1.037 176 V CA 1.545 63.412 62.300 -0.722 0.000 1.029 176 V CB -0.343 30.881 31.823 -0.998 0.000 0.663 176 V HN 0.180 nan 8.190 nan 0.000 0.454 177 K N 0.177 120.285 120.400 -0.486 0.000 2.103 177 K HA -0.199 4.125 4.320 0.008 0.000 0.207 177 K C 2.325 178.757 176.600 -0.280 0.000 1.048 177 K CA 1.879 57.945 56.287 -0.368 0.000 0.930 177 K CB -0.184 32.170 32.500 -0.244 0.000 0.716 177 K HN 0.436 nan 8.250 nan 0.000 0.444 178 S N 0.229 115.787 115.700 -0.235 0.000 2.368 178 S HA -0.123 4.352 4.470 0.008 0.000 0.225 178 S C 1.919 176.461 174.600 -0.098 0.000 1.030 178 S CA 1.412 59.532 58.200 -0.133 0.000 0.999 178 S CB -0.132 62.998 63.200 -0.117 0.000 0.844 178 S HN 0.136 nan 8.310 nan 0.000 0.459 179 V N 1.290 121.096 119.914 -0.180 0.000 2.323 179 V HA -0.101 4.024 4.120 0.008 0.000 0.244 179 V C 2.318 178.224 176.094 -0.313 0.000 1.041 179 V CA 1.202 63.366 62.300 -0.227 0.000 1.025 179 V CB -0.724 31.015 31.823 -0.140 0.000 0.656 179 V HN 0.316 nan 8.190 nan 0.000 0.451 180 V N 0.445 120.099 119.914 -0.433 0.000 2.287 180 V HA -0.303 3.822 4.120 0.008 0.000 0.248 180 V C 2.315 178.330 176.094 -0.131 0.000 1.053 180 V CA 2.386 64.421 62.300 -0.441 0.000 1.027 180 V CB -0.715 30.731 31.823 -0.628 0.000 0.646 180 V HN 0.561 nan 8.190 nan 0.000 0.447 181 D N -0.849 119.483 120.400 -0.113 0.000 2.117 181 D HA -0.164 4.481 4.640 0.008 0.000 0.197 181 D C 1.867 178.179 176.300 0.020 0.000 0.987 181 D CA 1.285 55.269 54.000 -0.026 0.000 0.829 181 D CB -0.317 40.470 40.800 -0.022 0.000 0.961 181 D HN 0.471 nan 8.370 nan 0.000 0.460 182 F N 1.224 121.122 119.950 -0.086 0.000 2.102 182 F HA -0.101 4.431 4.527 0.008 0.000 0.298 182 F C 2.217 178.001 175.800 -0.028 0.000 1.105 182 F CA 1.116 59.094 58.000 -0.037 0.000 1.239 182 F CB -0.163 38.813 39.000 -0.039 0.000 0.991 182 F HN -0.148 nan 8.300 nan 0.000 0.474 183 I N 0.192 120.754 120.570 -0.012 0.000 2.208 183 I HA -0.346 3.829 4.170 0.008 0.000 0.245 183 I C 2.362 178.526 176.117 0.079 0.000 1.097 183 I CA 1.557 62.783 61.300 -0.123 0.000 1.363 183 I CB -0.643 37.149 38.000 -0.347 0.000 1.051 183 I HN 0.305 nan 8.210 nan 0.000 0.413 184 Q N 0.360 120.213 119.800 0.087 0.000 2.084 184 Q HA -0.263 4.082 4.340 0.008 0.000 0.202 184 Q C 2.189 178.216 176.000 0.044 0.000 0.978 184 Q CA 1.461 57.322 55.803 0.097 0.000 0.844 184 Q CB -0.135 28.668 28.738 0.107 0.000 0.898 184 Q HN 0.216 nan 8.270 nan 0.000 0.426 185 K N 0.200 120.588 120.400 -0.021 0.000 2.103 185 K HA -0.175 4.149 4.320 0.008 0.000 0.204 185 K C 1.719 178.278 176.600 -0.068 0.000 1.052 185 K CA 1.490 57.743 56.287 -0.057 0.000 0.945 185 K CB -0.247 32.193 32.500 -0.100 0.000 0.722 185 K HN 0.238 nan 8.250 nan 0.000 0.443 186 H N -1.021 117.929 119.070 -0.199 0.000 2.363 186 H HA 0.166 4.729 4.556 0.011 0.000 0.301 186 H C 0.574 175.928 175.328 0.042 0.000 1.074 186 H CA 1.577 57.535 56.048 -0.150 0.000 1.354 186 H CB -0.114 29.490 29.762 -0.263 0.000 1.397 186 H HN 0.343 nan 8.280 nan 0.000 0.516 187 G N 0.001 108.943 108.800 0.237 0.000 2.829 187 G HA2 -0.295 3.669 3.960 0.008 0.000 0.628 187 G HA3 -0.295 3.669 3.960 0.008 0.000 0.628 187 G C -0.260 174.763 174.900 0.205 0.000 1.412 187 G CA -0.021 45.194 45.100 0.192 0.000 0.864 187 G HN 0.864 nan 8.290 nan 0.000 0.544 188 N N -2.064 116.729 118.700 0.155 0.000 2.754 188 N HA -0.169 4.576 4.740 0.008 0.000 0.248 188 N C -0.131 175.410 175.510 0.051 0.000 1.093 188 N CA 1.475 54.572 53.050 0.079 0.000 0.699 188 N CB -1.458 37.031 38.487 0.003 0.000 1.016 188 N HN 0.832 nan 8.380 nan 0.000 0.552 189 F N 0.361 120.438 119.950 0.211 0.000 2.427 189 F HA 0.286 4.820 4.527 0.012 0.000 0.352 189 F C 1.797 177.735 175.800 0.229 0.000 1.100 189 F CA -0.200 57.963 58.000 0.273 0.000 1.191 189 F CB 1.120 40.305 39.000 0.308 0.000 1.128 189 F HN -0.105 nan 8.300 nan 0.000 0.533 190 K N 1.824 122.462 120.400 0.397 0.000 2.367 190 K HA 0.324 4.648 4.320 0.008 0.000 0.195 190 K C 0.583 177.487 176.600 0.507 0.000 1.060 190 K CA 0.204 56.719 56.287 0.381 0.000 1.022 190 K CB 0.897 33.596 32.500 0.331 0.000 0.894 190 K HN 0.709 nan 8.250 nan 0.000 0.540 191 G N 0.733 109.870 108.800 0.562 0.000 2.696 191 G HA2 0.571 4.536 3.960 0.008 0.000 0.295 191 G HA3 0.571 4.536 3.960 0.008 0.000 0.295 191 G C -1.961 173.340 174.900 0.669 0.000 1.398 191 G CA -0.473 44.983 45.100 0.593 0.000 0.920 191 G HN -0.001 nan 8.290 nan 0.000 0.492 192 F N 1.880 122.095 119.950 0.442 0.000 2.730 192 F HA 0.655 5.186 4.527 0.007 0.000 0.335 192 F C -1.171 174.880 175.800 0.418 0.000 1.212 192 F CA -1.065 57.197 58.000 0.436 0.000 1.016 192 F CB 1.341 40.509 39.000 0.280 0.000 1.290 192 F HN 0.333 nan 8.300 nan 0.000 0.495 193 I N 5.053 125.779 120.570 0.259 0.000 2.389 193 I HA 0.296 4.471 4.170 0.008 0.000 0.288 193 I C -1.180 175.086 176.117 0.249 0.000 0.999 193 I CA -0.680 60.852 61.300 0.386 0.000 1.129 193 I CB 1.732 39.966 38.000 0.391 0.000 1.288 193 I HN 0.415 nan 8.210 nan 0.000 0.444 194 D N 7.338 127.988 120.400 0.417 0.000 2.303 194 D HA 0.435 5.080 4.640 0.008 0.000 0.236 194 D C -0.822 175.764 176.300 0.477 0.000 1.068 194 D CA -0.248 53.993 54.000 0.402 0.000 0.830 194 D CB 1.313 42.433 40.800 0.534 0.000 1.109 194 D HN 0.319 nan 8.370 nan 0.000 0.496 195 L N 4.789 126.204 121.223 0.320 0.000 2.264 195 L HA 0.396 4.740 4.340 0.008 0.000 0.289 195 L C 0.593 177.624 176.870 0.267 0.000 1.044 195 L CA -0.502 54.528 54.840 0.316 0.000 0.807 195 L CB 0.854 43.010 42.059 0.163 0.000 1.192 195 L HN 0.378 nan 8.230 nan 0.000 0.425 196 H N 1.240 120.492 119.070 0.304 0.000 2.869 196 H HA 0.663 5.224 4.556 0.007 0.000 0.342 196 H C -0.585 174.944 175.328 0.335 0.000 1.250 196 H CA -0.672 55.568 56.048 0.319 0.000 1.217 196 H CB 2.470 32.421 29.762 0.315 0.000 1.917 196 H HN 0.604 nan 8.280 nan 0.000 0.586 197 S N -0.051 115.962 115.700 0.523 0.000 2.618 197 S HA 0.542 5.017 4.470 0.008 0.000 0.277 197 S C -1.476 173.404 174.600 0.466 0.000 1.138 197 S CA -0.827 57.653 58.200 0.466 0.000 0.844 197 S CB 1.950 65.441 63.200 0.485 0.000 1.127 197 S HN 0.632 nan 8.310 nan 0.000 0.474 198 Y N -1.462 118.939 120.300 0.168 0.000 2.662 198 Y HA 0.920 5.474 4.550 0.008 0.000 0.335 198 Y C 0.571 176.459 175.900 -0.020 0.000 1.066 198 Y CA -0.892 57.238 58.100 0.050 0.000 1.116 198 Y CB 1.426 39.850 38.460 -0.059 0.000 1.308 198 Y HN 0.735 nan 8.280 nan 0.000 0.502 199 S N -1.251 114.458 115.700 0.014 0.000 4.575 199 S HA -0.103 4.371 4.470 0.008 0.000 0.051 199 S C -0.544 173.946 174.600 -0.183 0.000 0.854 199 S CA 0.065 58.209 58.200 -0.092 0.000 1.004 199 S CB -0.842 62.219 63.200 -0.232 0.000 0.457 199 S HN 0.801 nan 8.310 nan 0.000 0.794 200 Q N 0.547 120.159 119.800 -0.313 0.000 2.456 200 Q HA -0.155 4.189 4.340 0.008 0.000 0.325 200 Q C -1.053 174.432 176.000 -0.860 0.000 1.453 200 Q CA 0.873 56.099 55.803 -0.961 0.000 0.848 200 Q CB -1.328 26.967 28.738 -0.738 0.000 1.123 200 Q HN 0.606 nan 8.270 nan 0.000 0.374 201 L N 0.777 121.733 121.223 -0.444 0.000 2.401 201 L HA 0.734 5.078 4.340 0.008 0.000 0.266 201 L C -0.799 176.123 176.870 0.086 0.000 0.991 201 L CA -1.230 53.537 54.840 -0.122 0.000 0.818 201 L CB 1.588 43.563 42.059 -0.140 0.000 1.321 201 L HN 0.120 nan 8.230 nan 0.000 0.413 202 L N 3.452 124.703 121.223 0.045 0.000 2.372 202 L HA 0.644 4.989 4.340 0.008 0.000 0.273 202 L C -0.842 175.990 176.870 -0.064 0.000 0.989 202 L CA -0.010 54.738 54.840 -0.154 0.000 0.841 202 L CB 1.383 43.222 42.059 -0.365 0.000 1.225 202 L HN 0.573 nan 8.230 nan 0.000 0.414 203 M N 4.587 124.172 119.600 -0.025 0.000 2.716 203 M HA 0.602 5.087 4.480 0.008 0.000 0.307 203 M C -1.328 175.008 176.300 0.059 0.000 1.223 203 M CA -0.707 54.533 55.300 -0.101 0.000 0.871 203 M CB 2.405 34.886 32.600 -0.197 0.000 1.739 203 M HN 0.570 nan 8.290 nan 0.000 0.475 204 Y N -2.096 118.162 120.300 -0.069 0.000 2.669 204 Y HA 0.831 5.386 4.550 0.008 0.000 0.335 204 Y C -3.086 172.594 175.900 -0.368 0.000 1.116 204 Y CA -3.135 54.808 58.100 -0.262 0.000 1.081 204 Y CB -0.318 37.936 38.460 -0.344 0.000 1.297 204 Y HN 0.334 nan 8.280 nan 0.000 0.484 205 P HA 0.153 nan 4.420 nan 0.000 0.269 205 P C -1.514 175.450 177.300 -0.560 0.000 1.215 205 P CA 0.379 63.078 63.100 -0.667 0.000 0.780 205 P CB 0.313 31.225 31.700 -1.314 0.000 0.898 206 Y N -0.897 119.225 120.300 -0.296 0.000 2.549 206 Y HA 0.510 5.065 4.550 0.008 0.000 0.339 206 Y C 1.708 177.434 175.900 -0.290 0.000 1.053 206 Y CA -0.225 57.648 58.100 -0.378 0.000 1.105 206 Y CB 1.426 39.504 38.460 -0.638 0.000 1.258 206 Y HN 0.395 nan 8.280 nan 0.000 0.478 207 G N -0.234 108.541 108.800 -0.041 0.000 2.595 207 G HA2 -0.144 3.821 3.960 0.008 0.000 0.213 207 G HA3 -0.144 3.821 3.960 0.008 0.000 0.213 207 G C 0.944 175.893 174.900 0.081 0.000 1.141 207 G CA 0.275 45.386 45.100 0.018 0.000 0.806 207 G HN 0.822 nan 8.290 nan 0.000 0.530 208 Y N -0.295 120.074 120.300 0.115 0.000 2.482 208 Y HA 0.572 5.126 4.550 0.007 0.000 0.270 208 Y C 0.701 176.605 175.900 0.007 0.000 1.152 208 Y CA -0.036 58.097 58.100 0.056 0.000 1.292 208 Y CB 0.158 38.649 38.460 0.052 0.000 1.070 208 Y HN 0.125 nan 8.280 nan 0.000 0.528 209 S N -0.192 115.452 115.700 -0.092 0.000 2.588 209 S HA 0.351 4.826 4.470 0.008 0.000 0.269 209 S C 0.123 174.671 174.600 -0.087 0.000 1.157 209 S CA -0.267 57.894 58.200 -0.064 0.000 0.824 209 S CB 1.172 64.295 63.200 -0.128 0.000 1.126 209 S HN 0.471 nan 8.310 nan 0.000 0.464 210 V N 1.003 120.892 119.914 -0.041 0.000 3.623 210 V HA 0.341 4.466 4.120 0.008 0.000 0.271 210 V C 0.816 176.902 176.094 -0.014 0.000 1.248 210 V CA 0.527 62.812 62.300 -0.024 0.000 1.156 210 V CB -1.543 30.273 31.823 -0.011 0.000 0.870 210 V HN 0.786 nan 8.190 nan 0.000 0.453 211 K N 1.539 121.912 120.400 -0.044 0.000 2.380 211 K HA 0.137 4.461 4.320 0.008 0.000 0.267 211 K C -0.006 176.637 176.600 0.071 0.000 0.990 211 K CA -0.447 55.828 56.287 -0.020 0.000 0.946 211 K CB 0.729 33.178 32.500 -0.084 0.000 0.937 211 K HN 0.289 nan 8.250 nan 0.000 0.491 212 K N 1.636 122.082 120.400 0.076 0.000 2.312 212 K HA 0.146 4.471 4.320 0.008 0.000 0.287 212 K C -0.459 176.235 176.600 0.157 0.000 1.062 212 K CA -0.349 55.995 56.287 0.096 0.000 0.934 212 K CB 0.732 33.264 32.500 0.053 0.000 1.027 212 K HN 0.732 nan 8.250 nan 0.000 0.478 213 A N 6.172 129.068 122.820 0.127 0.000 2.531 213 A HA 0.109 4.434 4.320 0.008 0.000 0.236 213 A C -1.709 175.907 177.584 0.053 0.000 1.062 213 A CA -1.025 51.042 52.037 0.050 0.000 0.760 213 A CB -0.049 18.627 19.000 -0.541 0.000 0.995 213 A HN 0.691 nan 8.150 nan 0.000 0.501 214 P HA -0.132 nan 4.420 nan 0.000 0.216 214 P C 0.373 177.688 177.300 0.026 0.000 1.150 214 P CA 1.382 64.534 63.100 0.086 0.000 0.843 214 P CB 0.159 31.920 31.700 0.102 0.000 0.787 215 D N -1.416 118.996 120.400 0.021 0.000 2.336 215 D HA 0.141 4.785 4.640 0.008 0.000 0.228 215 D C 1.636 177.809 176.300 -0.212 0.000 1.120 215 D CA 0.202 54.151 54.000 -0.085 0.000 0.839 215 D CB -0.023 40.728 40.800 -0.081 0.000 0.932 215 D HN 0.070 nan 8.370 nan 0.000 0.509 216 A N 1.294 123.986 122.820 -0.213 0.000 1.917 216 A HA -0.265 4.060 4.320 0.008 0.000 0.219 216 A C 2.133 179.540 177.584 -0.295 0.000 1.182 216 A CA 1.660 53.514 52.037 -0.305 0.000 0.633 216 A CB -0.432 18.503 19.000 -0.108 0.000 0.819 216 A HN 0.306 nan 8.150 nan 0.000 0.448 217 E N -0.447 119.663 120.200 -0.149 0.000 2.077 217 E HA -0.262 4.093 4.350 0.008 0.000 0.193 217 E C 2.032 178.566 176.600 -0.110 0.000 0.989 217 E CA 1.464 57.804 56.400 -0.100 0.000 0.800 217 E CB -0.190 29.482 29.700 -0.046 0.000 0.746 217 E HN 0.771 nan 8.360 nan 0.000 0.452 218 E N 0.162 120.303 120.200 -0.099 0.000 2.072 218 E HA -0.145 4.210 4.350 0.008 0.000 0.190 218 E C 2.301 178.874 176.600 -0.046 0.000 0.982 218 E CA 0.720 57.102 56.400 -0.030 0.000 0.803 218 E CB -0.011 29.703 29.700 0.024 0.000 0.755 218 E HN 0.326 nan 8.360 nan 0.000 0.453 219 L N 0.634 121.728 121.223 -0.215 0.000 2.083 219 L HA -0.177 4.168 4.340 0.008 0.000 0.209 219 L C 2.231 178.944 176.870 -0.261 0.000 1.083 219 L CA 1.532 56.236 54.840 -0.225 0.000 0.752 219 L CB -0.311 41.332 42.059 -0.693 0.000 0.899 219 L HN 0.218 nan 8.230 nan 0.000 0.433 220 D N 0.008 120.121 120.400 -0.478 0.000 2.149 220 D HA -0.210 4.435 4.640 0.008 0.000 0.201 220 D C 2.255 178.523 176.300 -0.053 0.000 0.972 220 D CA 0.944 54.820 54.000 -0.206 0.000 0.835 220 D CB 0.185 40.924 40.800 -0.102 0.000 0.966 220 D HN 0.082 nan 8.370 nan 0.000 0.476 221 K N -0.139 120.220 120.400 -0.068 0.000 2.026 221 K HA -0.117 4.208 4.320 0.008 0.000 0.208 221 K C 1.898 178.436 176.600 -0.103 0.000 1.048 221 K CA 1.146 57.403 56.287 -0.051 0.000 0.929 221 K CB -0.069 32.416 32.500 -0.026 0.000 0.713 221 K HN 0.024 nan 8.250 nan 0.000 0.439 222 V N 1.313 121.155 119.914 -0.120 0.000 2.343 222 V HA -0.225 3.900 4.120 0.008 0.000 0.247 222 V C 2.441 178.344 176.094 -0.318 0.000 1.051 222 V CA 1.944 64.062 62.300 -0.304 0.000 1.036 222 V CB -0.652 31.079 31.823 -0.154 0.000 0.654 222 V HN 0.510 nan 8.190 nan 0.000 0.451 223 A N -0.085 122.612 122.820 -0.204 0.000 1.933 223 A HA -0.220 4.104 4.320 0.008 0.000 0.218 223 A C 2.382 179.857 177.584 -0.182 0.000 1.175 223 A CA 1.742 53.615 52.037 -0.274 0.000 0.628 223 A CB -0.469 18.540 19.000 0.016 0.000 0.814 223 A HN 0.509 nan 8.150 nan 0.000 0.444 224 R N -0.732 119.709 120.500 -0.098 0.000 2.075 224 R HA -0.002 4.343 4.340 0.008 0.000 0.232 224 R C 2.043 178.289 176.300 -0.092 0.000 1.126 224 R CA 1.307 57.367 56.100 -0.067 0.000 0.963 224 R CB -0.493 29.791 30.300 -0.028 0.000 0.858 224 R HN 0.498 nan 8.270 nan 0.000 0.435 225 L N 0.173 121.323 121.223 -0.123 0.000 2.046 225 L HA -0.157 4.188 4.340 0.008 0.000 0.208 225 L C 2.673 179.469 176.870 -0.124 0.000 1.077 225 L CA 1.240 56.016 54.840 -0.106 0.000 0.747 225 L CB -0.512 41.478 42.059 -0.114 0.000 0.896 225 L HN 0.237 nan 8.230 nan 0.000 0.432 226 A N -0.114 122.590 122.820 -0.194 0.000 1.902 226 A HA -0.159 4.165 4.320 0.008 0.000 0.217 226 A C 2.521 180.000 177.584 -0.175 0.000 1.181 226 A CA 1.652 53.574 52.037 -0.192 0.000 0.623 226 A CB -0.723 18.113 19.000 -0.274 0.000 0.818 226 A HN 0.396 nan 8.150 nan 0.000 0.443 227 A N -0.252 122.454 122.820 -0.189 0.000 1.902 227 A HA -0.183 4.142 4.320 0.008 0.000 0.217 227 A C 2.112 179.640 177.584 -0.093 0.000 1.181 227 A CA 2.135 54.071 52.037 -0.167 0.000 0.623 227 A CB -0.446 18.506 19.000 -0.081 0.000 0.818 227 A HN 0.546 nan 8.150 nan 0.000 0.443 228 K N -0.361 119.999 120.400 -0.066 0.000 2.057 228 K HA -0.051 4.274 4.320 0.008 0.000 0.207 228 K C 2.137 178.712 176.600 -0.040 0.000 1.049 228 K CA 1.254 57.519 56.287 -0.037 0.000 0.931 228 K CB -0.336 32.147 32.500 -0.028 0.000 0.714 228 K HN 0.370 nan 8.250 nan 0.000 0.440 229 A N 1.213 123.997 122.820 -0.059 0.000 1.877 229 A HA -0.163 4.162 4.320 0.008 0.000 0.216 229 A C 2.138 179.690 177.584 -0.055 0.000 1.186 229 A CA 1.503 53.507 52.037 -0.055 0.000 0.620 229 A CB -0.746 18.210 19.000 -0.072 0.000 0.822 229 A HN 0.436 nan 8.150 nan 0.000 0.443 230 L N -0.533 120.639 121.223 -0.084 0.000 2.012 230 L HA -0.193 4.152 4.340 0.008 0.000 0.210 230 L C 2.729 179.579 176.870 -0.035 0.000 1.073 230 L CA 1.733 56.521 54.840 -0.088 0.000 0.748 230 L CB -0.321 41.610 42.059 -0.213 0.000 0.891 230 L HN 0.378 nan 8.230 nan 0.000 0.431 231 A N -0.798 122.010 122.820 -0.020 0.000 2.067 231 A HA -0.181 4.143 4.320 0.008 0.000 0.219 231 A C 2.395 179.991 177.584 0.019 0.000 1.158 231 A CA 1.478 53.530 52.037 0.025 0.000 0.661 231 A CB -0.758 18.264 19.000 0.036 0.000 0.801 231 A HN 0.680 nan 8.150 nan 0.000 0.452 232 S N -0.476 115.227 115.700 0.005 0.000 2.474 232 S HA -0.071 4.404 4.470 0.008 0.000 0.235 232 S C 1.617 176.227 174.600 0.016 0.000 0.997 232 S CA 1.214 59.419 58.200 0.009 0.000 0.949 232 S CB -0.624 62.577 63.200 0.001 0.000 0.766 232 S HN 0.253 nan 8.310 nan 0.000 0.517 233 V N 1.943 121.868 119.914 0.018 0.000 2.323 233 V HA 0.021 4.145 4.120 0.008 0.000 0.244 233 V C 2.333 178.443 176.094 0.026 0.000 1.041 233 V CA 1.628 63.943 62.300 0.025 0.000 1.025 233 V CB -0.669 31.169 31.823 0.026 0.000 0.656 233 V HN 0.823 nan 8.190 nan 0.000 0.451 234 S N -2.121 113.598 115.700 0.031 0.000 2.904 234 S HA 0.439 4.914 4.470 0.008 0.000 0.260 234 S C 1.134 175.758 174.600 0.040 0.000 1.000 234 S CA 0.689 58.908 58.200 0.033 0.000 1.274 234 S CB 0.892 64.111 63.200 0.031 0.000 1.196 234 S HN 1.305 nan 8.310 nan 0.000 0.678 235 G N 1.326 110.152 108.800 0.043 0.000 2.141 235 G HA2 -0.226 3.739 3.960 0.008 0.000 0.242 235 G HA3 -0.226 3.739 3.960 0.008 0.000 0.242 235 G C 0.054 174.995 174.900 0.069 0.000 0.982 235 G CA 0.005 45.133 45.100 0.047 0.000 0.662 235 G HN 0.685 nan 8.290 nan 0.000 0.527 236 T N 1.721 116.332 114.554 0.095 0.000 2.817 236 T HA 0.410 4.764 4.350 0.008 0.000 0.295 236 T C 0.333 175.156 174.700 0.204 0.000 0.958 236 T CA 0.369 62.559 62.100 0.150 0.000 1.157 236 T CB 1.006 69.997 68.868 0.205 0.000 0.898 236 T HN 0.448 nan 8.240 nan 0.000 0.536 237 E N 2.300 122.601 120.200 0.168 0.000 2.227 237 E HA 0.340 4.694 4.350 0.008 0.000 0.282 237 E C -1.005 175.728 176.600 0.222 0.000 1.015 237 E CA -0.575 55.928 56.400 0.171 0.000 0.823 237 E CB 0.949 30.697 29.700 0.081 0.000 1.081 237 E HN 0.511 nan 8.360 nan 0.000 0.396 238 Y N 1.314 121.617 120.300 0.005 0.000 2.468 238 Y HA 0.192 4.747 4.550 0.008 0.000 0.342 238 Y C 0.172 176.054 175.900 -0.029 0.000 1.021 238 Y CA -0.880 57.214 58.100 -0.010 0.000 1.079 238 Y CB 1.548 39.994 38.460 -0.024 0.000 1.226 238 Y HN 0.349 nan 8.280 nan 0.000 0.460 239 Q N 1.567 121.393 119.800 0.042 0.000 2.226 239 Q HA 0.655 5.000 4.340 0.008 0.000 0.256 239 Q C -1.086 174.920 176.000 0.011 0.000 0.962 239 Q CA -0.832 54.977 55.803 0.009 0.000 0.887 239 Q CB 2.478 31.191 28.738 -0.042 0.000 1.282 239 Q HN 0.431 nan 8.270 nan 0.000 0.449 240 V N -0.073 119.842 119.914 0.002 0.000 2.735 240 V HA 0.939 5.063 4.120 0.008 0.000 0.310 240 V C 0.131 176.204 176.094 -0.035 0.000 1.061 240 V CA -0.235 62.069 62.300 0.007 0.000 0.913 240 V CB 1.941 33.801 31.823 0.062 0.000 1.005 240 V HN 0.954 nan 8.190 nan 0.000 0.428 241 G N 4.388 113.090 108.800 -0.164 0.000 2.315 241 G HA2 0.441 4.406 3.960 0.008 0.000 0.294 241 G HA3 0.441 4.406 3.960 0.008 0.000 0.294 241 G C -3.505 170.830 174.900 -0.942 0.000 1.300 241 G CA -0.671 44.202 45.100 -0.379 0.000 0.843 241 G HN 0.502 nan 8.290 nan 0.000 0.527 242 P HA 0.215 nan 4.420 nan 0.000 0.275 242 P C 0.983 178.016 177.300 -0.445 0.000 1.227 242 P CA 0.193 62.815 63.100 -0.797 0.000 0.781 242 P CB 1.140 32.604 31.700 -0.394 0.000 0.906 243 T N 1.433 115.768 114.554 -0.366 0.000 2.624 243 T HA -0.224 4.131 4.350 0.008 0.000 0.268 243 T C 1.760 176.343 174.700 -0.194 0.000 1.041 243 T CA 1.821 63.768 62.100 -0.255 0.000 1.159 243 T CB -1.042 67.715 68.868 -0.185 0.000 0.863 243 T HN 0.540 nan 8.240 nan 0.000 0.434 244 C N 1.956 121.176 119.300 -0.133 0.000 2.398 244 C HA -0.141 4.324 4.460 0.008 0.000 0.276 244 C C 3.031 177.983 174.990 -0.064 0.000 1.222 244 C CA 1.916 60.897 59.018 -0.061 0.000 1.746 244 C CB -1.395 26.324 27.740 -0.034 0.000 2.039 244 C HN 0.823 nan 8.230 nan 0.000 0.470 245 T N -3.845 110.651 114.554 -0.097 0.000 3.065 245 T HA 0.037 4.391 4.350 0.008 0.000 0.252 245 T C 1.343 175.977 174.700 -0.110 0.000 1.099 245 T CA 1.419 63.470 62.100 -0.082 0.000 1.063 245 T CB -0.301 68.526 68.868 -0.069 0.000 0.948 245 T HN 0.511 nan 8.240 nan 0.000 0.506 246 T N 0.640 115.095 114.554 -0.164 0.000 3.044 246 T HA 0.265 4.620 4.350 0.008 0.000 0.255 246 T C 1.682 176.255 174.700 -0.212 0.000 1.073 246 T CA 0.529 62.521 62.100 -0.179 0.000 1.125 246 T CB 0.320 69.058 68.868 -0.217 0.000 0.908 246 T HN 0.243 nan 8.240 nan 0.000 0.480 247 V N -0.370 119.371 119.914 -0.287 0.000 3.134 247 V HA 0.437 4.561 4.120 0.008 0.000 0.222 247 V C -1.299 174.570 176.094 -0.376 0.000 1.247 247 V CA 0.324 62.351 62.300 -0.455 0.000 1.281 247 V CB 0.899 32.288 31.823 -0.723 0.000 1.169 247 V HN 0.525 nan 8.190 nan 0.000 0.512 248 Y N -2.245 118.019 120.300 -0.060 0.000 2.765 248 Y HA 0.644 5.198 4.550 0.008 0.000 0.350 248 Y C -3.264 172.619 175.900 -0.029 0.000 1.196 248 Y CA -3.322 54.754 58.100 -0.041 0.000 1.119 248 Y CB -0.273 38.167 38.460 -0.033 0.000 1.368 248 Y HN -0.024 nan 8.280 nan 0.000 0.463 249 P HA 0.453 nan 4.420 nan 0.000 0.265 249 P C -0.897 176.542 177.300 0.233 0.000 1.193 249 P CA 0.759 63.959 63.100 0.168 0.000 0.765 249 P CB 0.607 32.367 31.700 0.101 0.000 0.823 250 A N 2.006 124.947 122.820 0.201 0.000 2.466 250 A HA 0.555 4.880 4.320 0.008 0.000 0.284 250 A C -0.241 177.463 177.584 0.201 0.000 1.049 250 A CA -0.447 51.713 52.037 0.205 0.000 0.760 250 A CB 0.833 19.996 19.000 0.272 0.000 1.274 250 A HN 0.453 nan 8.150 nan 0.000 0.412 251 S N 1.162 116.966 115.700 0.173 0.000 2.651 251 S HA 0.732 5.206 4.470 0.008 0.000 0.291 251 S C 0.923 175.636 174.600 0.189 0.000 1.141 251 S CA 0.198 58.514 58.200 0.194 0.000 1.027 251 S CB 1.432 64.688 63.200 0.092 0.000 1.043 251 S HN 2.624 nan 8.310 nan 0.000 0.530 252 G N 0.757 109.700 108.800 0.240 0.000 2.176 252 G HA2 -0.227 3.738 3.960 0.008 0.000 0.252 252 G HA3 -0.227 3.738 3.960 0.008 0.000 0.252 252 G C 0.116 175.248 174.900 0.388 0.000 1.024 252 G CA 0.206 45.506 45.100 0.333 0.000 0.755 252 G HN 1.699 nan 8.290 nan 0.000 0.507 253 S N -0.841 115.017 115.700 0.262 0.000 2.646 253 S HA 0.734 5.209 4.470 0.008 0.000 0.276 253 S C 1.785 176.214 174.600 -0.285 0.000 1.222 253 S CA 0.706 58.957 58.200 0.085 0.000 1.014 253 S CB 1.812 65.064 63.200 0.087 0.000 0.991 253 S HN 1.516 nan 8.310 nan 0.000 0.533 254 S N 1.969 117.206 115.700 -0.772 0.000 2.356 254 S HA -0.201 4.274 4.470 0.008 0.000 0.223 254 S C 1.940 176.065 174.600 -0.791 0.000 1.032 254 S CA 1.273 58.572 58.200 -1.502 0.000 1.005 254 S CB -1.288 61.250 63.200 -1.103 0.000 0.867 254 S HN 0.984 nan 8.310 nan 0.000 0.449 255 I N -0.176 120.206 120.570 -0.314 0.000 2.546 255 I HA 0.003 4.178 4.170 0.008 0.000 0.255 255 I C 1.461 177.496 176.117 -0.137 0.000 1.163 255 I CA 1.549 62.739 61.300 -0.184 0.000 1.457 255 I CB -0.453 37.559 38.000 0.020 0.000 1.092 255 I HN -0.017 nan 8.210 nan 0.000 0.434 256 D N 0.740 121.120 120.400 -0.033 0.000 2.149 256 D HA -0.170 4.475 4.640 0.008 0.000 0.201 256 D C 1.628 178.050 176.300 0.203 0.000 0.972 256 D CA 1.279 55.373 54.000 0.157 0.000 0.835 256 D CB -0.378 40.647 40.800 0.376 0.000 0.966 256 D HN 0.662 nan 8.370 nan 0.000 0.476 257 W N 2.087 123.354 121.300 -0.056 0.000 2.355 257 W HA -0.144 4.520 4.660 0.006 0.000 0.309 257 W C 2.295 178.721 176.519 -0.156 0.000 1.206 257 W CA 2.365 59.684 57.345 -0.043 0.000 1.284 257 W CB -0.325 29.139 29.460 0.007 0.000 1.145 257 W HN -0.049 nan 8.180 nan 0.000 0.502 258 A N -0.523 122.073 122.820 -0.373 0.000 1.883 258 A HA -0.270 4.054 4.320 0.008 0.000 0.217 258 A C 1.923 179.251 177.584 -0.426 0.000 1.186 258 A CA 1.811 53.469 52.037 -0.632 0.000 0.624 258 A CB -1.659 16.969 19.000 -0.620 0.000 0.822 258 A HN 0.580 nan 8.150 nan 0.000 0.444 259 Y N 0.839 120.942 120.300 -0.328 0.000 2.200 259 Y HA -0.167 4.388 4.550 0.008 0.000 0.290 259 Y C 1.665 177.449 175.900 -0.193 0.000 1.137 259 Y CA 1.924 59.872 58.100 -0.254 0.000 1.163 259 Y CB -0.084 38.201 38.460 -0.292 0.000 0.988 259 Y HN 0.330 nan 8.280 nan 0.000 0.518 260 D N -0.333 120.016 120.400 -0.086 0.000 2.310 260 D HA -0.133 4.511 4.640 0.008 0.000 0.212 260 D C 0.863 176.987 176.300 -0.294 0.000 0.965 260 D CA 0.940 54.890 54.000 -0.082 0.000 0.879 260 D CB -0.257 40.601 40.800 0.097 0.000 0.921 260 D HN 0.464 nan 8.370 nan 0.000 0.510 261 N N -0.413 117.982 118.700 -0.508 0.000 2.276 261 N HA 0.117 4.862 4.740 0.008 0.000 0.212 261 N C 0.984 176.257 175.510 -0.396 0.000 1.127 261 N CA 0.453 53.185 53.050 -0.529 0.000 0.834 261 N CB 1.453 39.395 38.487 -0.908 0.000 1.014 261 N HN 0.155 nan 8.380 nan 0.000 0.491 262 G N 1.154 109.712 108.800 -0.403 0.000 2.175 262 G HA2 -0.240 3.724 3.960 0.008 0.000 0.244 262 G HA3 -0.240 3.724 3.960 0.008 0.000 0.244 262 G C 0.080 174.819 174.900 -0.268 0.000 0.982 262 G CA -0.417 44.481 45.100 -0.337 0.000 0.641 262 G HN 0.309 nan 8.290 nan 0.000 0.527 263 I N 1.259 121.682 120.570 -0.245 0.000 2.322 263 I HA 0.211 4.386 4.170 0.008 0.000 0.292 263 I C 1.514 177.586 176.117 -0.074 0.000 1.060 263 I CA -0.075 61.195 61.300 -0.050 0.000 1.309 263 I CB 1.356 39.393 38.000 0.062 0.000 1.415 263 I HN 0.169 nan 8.210 nan 0.000 0.492 264 K N 5.711 126.059 120.400 -0.086 0.000 2.031 264 K HA -0.017 4.307 4.320 0.008 0.000 0.205 264 K C 0.355 176.767 176.600 -0.314 0.000 1.049 264 K CA 1.266 57.389 56.287 -0.273 0.000 0.939 264 K CB 0.160 32.369 32.500 -0.484 0.000 0.717 264 K HN 0.374 nan 8.250 nan 0.000 0.438 265 F N 1.455 121.477 119.950 0.121 0.000 2.499 265 F HA 0.314 4.845 4.527 0.006 0.000 0.353 265 F C -0.199 175.605 175.800 0.005 0.000 1.196 265 F CA -0.770 57.264 58.000 0.058 0.000 1.244 265 F CB 0.741 39.915 39.000 0.291 0.000 1.577 265 F HN -0.007 nan 8.300 nan 0.000 0.614 266 A N 3.801 126.497 122.820 -0.207 0.000 2.256 266 A HA 0.770 5.095 4.320 0.008 0.000 0.317 266 A C -1.049 176.292 177.584 -0.405 0.000 1.318 266 A CA -0.299 51.695 52.037 -0.072 0.000 0.894 266 A CB 0.059 19.049 19.000 -0.017 0.000 1.165 266 A HN 0.483 nan 8.150 nan 0.000 0.525 267 F N 0.557 120.685 119.950 0.297 0.000 2.578 267 F HA 0.514 5.045 4.527 0.007 0.000 0.311 267 F C 0.456 176.417 175.800 0.269 0.000 1.094 267 F CA -0.415 57.720 58.000 0.225 0.000 0.923 267 F CB 2.888 42.016 39.000 0.213 0.000 1.230 267 F HN 0.367 nan 8.300 nan 0.000 0.450 268 T N 2.961 117.735 114.554 0.367 0.000 2.779 268 T HA 0.485 4.839 4.350 0.008 0.000 0.280 268 T C -0.945 173.932 174.700 0.294 0.000 0.987 268 T CA -0.376 61.922 62.100 0.330 0.000 0.966 268 T CB 0.344 69.284 68.868 0.121 0.000 0.933 268 T HN 0.156 nan 8.240 nan 0.000 0.442 269 F N 2.466 122.582 119.950 0.276 0.000 2.408 269 F HA 0.343 4.875 4.527 0.007 0.000 0.344 269 F C 1.011 176.980 175.800 0.281 0.000 1.112 269 F CA -0.905 57.265 58.000 0.284 0.000 1.096 269 F CB 1.086 40.253 39.000 0.277 0.000 1.129 269 F HN 0.339 nan 8.300 nan 0.000 0.486 270 E N 5.260 125.680 120.200 0.366 0.000 2.055 270 E HA 0.295 4.650 4.350 0.008 0.000 0.274 270 E C -0.055 176.714 176.600 0.282 0.000 0.949 270 E CA -0.205 56.350 56.400 0.259 0.000 0.775 270 E CB 1.275 31.002 29.700 0.045 0.000 1.097 270 E HN 0.558 nan 8.360 nan 0.000 0.404 271 L N 1.621 123.066 121.223 0.371 0.000 2.598 271 L HA 0.320 4.664 4.340 0.008 0.000 0.202 271 L C 1.329 178.346 176.870 0.245 0.000 1.190 271 L CA -0.632 54.434 54.840 0.377 0.000 0.869 271 L CB 0.177 42.448 42.059 0.353 0.000 1.529 271 L HN 0.249 nan 8.230 nan 0.000 0.520 272 R N 0.296 120.940 120.500 0.239 0.000 2.694 272 R HA 0.036 4.381 4.340 0.008 0.000 0.268 272 R C -0.739 175.679 176.300 0.198 0.000 1.061 272 R CA -0.267 55.936 56.100 0.173 0.000 1.133 272 R CB 0.352 30.751 30.300 0.165 0.000 1.020 272 R HN 0.626 nan 8.270 nan 0.000 0.475 273 D N -0.878 119.599 120.400 0.129 0.000 2.489 273 D HA 0.042 4.687 4.640 0.008 0.000 0.232 273 D C 0.642 177.006 176.300 0.106 0.000 1.230 273 D CA -0.338 53.710 54.000 0.079 0.000 1.101 273 D CB -0.275 40.555 40.800 0.049 0.000 1.198 273 D HN 0.473 nan 8.370 nan 0.000 0.611 274 T N -5.167 109.411 114.554 0.040 0.000 3.174 274 T HA 0.545 4.900 4.350 0.008 0.000 0.269 274 T C 1.157 175.895 174.700 0.062 0.000 1.017 274 T CA 0.198 62.344 62.100 0.078 0.000 0.899 274 T CB -0.124 68.747 68.868 0.005 0.000 1.077 274 T HN 0.928 nan 8.240 nan 0.000 0.552 275 G N 0.482 109.206 108.800 -0.127 0.000 2.367 275 G HA2 -0.240 3.724 3.960 0.008 0.000 0.181 275 G HA3 -0.240 3.724 3.960 0.008 0.000 0.181 275 G C 0.931 175.639 174.900 -0.319 0.000 1.000 275 G CA 0.195 45.130 45.100 -0.275 0.000 0.693 275 G HN 0.389 nan 8.290 nan 0.000 0.480 276 T N 0.119 114.498 114.554 -0.292 0.000 2.684 276 T HA -0.095 4.260 4.350 0.008 0.000 0.267 276 T C 1.776 176.131 174.700 -0.574 0.000 1.036 276 T CA 2.184 64.028 62.100 -0.427 0.000 1.148 276 T CB -0.210 68.371 68.868 -0.479 0.000 0.863 276 T HN 0.480 nan 8.240 nan 0.000 0.436 277 Y N -0.070 120.094 120.300 -0.227 0.000 2.444 277 Y HA 0.413 4.968 4.550 0.008 0.000 0.252 277 Y C 1.866 177.532 175.900 -0.390 0.000 1.091 277 Y CA -0.173 57.794 58.100 -0.222 0.000 1.276 277 Y CB -0.180 38.203 38.460 -0.128 0.000 1.170 277 Y HN 0.391 nan 8.280 nan 0.000 0.517 278 G N 1.126 109.566 108.800 -0.600 0.000 2.583 278 G HA2 -0.389 3.575 3.960 0.008 0.000 0.292 278 G HA3 -0.389 3.575 3.960 0.008 0.000 0.292 278 G C 0.710 175.201 174.900 -0.682 0.000 1.203 278 G CA 0.676 44.911 45.100 -1.442 0.000 0.987 278 G HN 0.176 nan 8.290 nan 0.000 0.554 279 F N 0.830 120.690 119.950 -0.150 0.000 2.365 279 F HA 0.218 4.749 4.527 0.008 0.000 0.300 279 F C 2.174 177.915 175.800 -0.098 0.000 1.090 279 F CA 1.013 59.023 58.000 0.017 0.000 1.408 279 F CB -0.237 38.782 39.000 0.032 0.000 1.060 279 F HN 0.152 nan 8.300 nan 0.000 0.534 280 L N 1.350 122.586 121.223 0.022 0.000 2.934 280 L HA 0.181 4.526 4.340 0.008 0.000 0.233 280 L C -0.122 176.735 176.870 -0.022 0.000 1.358 280 L CA -0.551 54.254 54.840 -0.059 0.000 1.233 280 L CB -0.459 41.572 42.059 -0.048 0.000 1.594 280 L HN 0.016 nan 8.230 nan 0.000 0.439 281 L N 2.376 123.625 121.223 0.043 0.000 2.455 281 L HA 0.281 4.625 4.340 0.008 0.000 0.272 281 L C -1.994 174.920 176.870 0.073 0.000 1.174 281 L CA -0.977 53.899 54.840 0.060 0.000 0.869 281 L CB 0.300 42.468 42.059 0.181 0.000 1.130 281 L HN 0.003 nan 8.230 nan 0.000 0.474 282 P HA 0.068 nan 4.420 nan 0.000 0.269 282 P C -0.099 177.233 177.300 0.054 0.000 1.209 282 P CA 0.081 63.117 63.100 -0.105 0.000 0.776 282 P CB 0.780 32.274 31.700 -0.342 0.000 0.876 283 A N 3.377 126.241 122.820 0.073 0.000 2.019 283 A HA -0.218 4.107 4.320 0.008 0.000 0.219 283 A C 1.630 179.133 177.584 -0.134 0.000 1.164 283 A CA 1.852 53.800 52.037 -0.148 0.000 0.644 283 A CB -1.333 17.567 19.000 -0.167 0.000 0.805 283 A HN 0.714 nan 8.150 nan 0.000 0.449 284 N N -0.246 118.408 118.700 -0.077 0.000 2.609 284 N HA -0.126 4.619 4.740 0.008 0.000 0.190 284 N C 1.110 176.591 175.510 -0.049 0.000 1.157 284 N CA 1.194 54.209 53.050 -0.059 0.000 0.918 284 N CB -0.496 37.965 38.487 -0.042 0.000 0.978 284 N HN 0.661 nan 8.380 nan 0.000 0.448 285 Q N -0.505 119.268 119.800 -0.045 0.000 2.282 285 Q HA 0.306 4.650 4.340 0.008 0.000 0.206 285 Q C 1.358 177.339 176.000 -0.033 0.000 0.878 285 Q CA -0.205 55.587 55.803 -0.018 0.000 0.944 285 Q CB 0.336 29.085 28.738 0.020 0.000 1.100 285 Q HN 0.432 nan 8.270 nan 0.000 0.509 286 I N 0.431 120.955 120.570 -0.078 0.000 2.133 286 I HA -0.300 3.875 4.170 0.008 0.000 0.238 286 I C 2.056 178.070 176.117 -0.171 0.000 1.074 286 I CA 1.417 62.657 61.300 -0.100 0.000 1.342 286 I CB -0.100 37.793 38.000 -0.179 0.000 1.053 286 I HN 0.194 nan 8.210 nan 0.000 0.404 287 I N 0.501 120.969 120.570 -0.169 0.000 2.179 287 I HA -0.181 3.993 4.170 0.008 0.000 0.242 287 I C -0.490 175.444 176.117 -0.304 0.000 1.088 287 I CA 1.495 62.625 61.300 -0.284 0.000 1.357 287 I CB -1.480 36.470 38.000 -0.084 0.000 1.051 287 I HN 0.155 nan 8.210 nan 0.000 0.409 288 P HA -0.130 nan 4.420 nan 0.000 0.216 288 P C 1.639 178.863 177.300 -0.126 0.000 1.150 288 P CA 1.540 64.573 63.100 -0.112 0.000 0.837 288 P CB -0.115 31.561 31.700 -0.040 0.000 0.786 289 T N -0.617 113.872 114.554 -0.108 0.000 2.708 289 T HA -0.127 4.227 4.350 0.008 0.000 0.266 289 T C 1.896 176.488 174.700 -0.180 0.000 1.037 289 T CA 1.711 63.775 62.100 -0.059 0.000 1.146 289 T CB -0.917 67.962 68.868 0.019 0.000 0.865 289 T HN 0.045 nan 8.240 nan 0.000 0.435 290 A N 1.568 124.144 122.820 -0.406 0.000 1.898 290 A HA -0.094 4.231 4.320 0.008 0.000 0.216 290 A C 2.300 179.356 177.584 -0.880 0.000 1.181 290 A CA 1.155 52.768 52.037 -0.707 0.000 0.620 290 A CB -0.381 17.883 19.000 -1.226 0.000 0.819 290 A HN 0.359 nan 8.150 nan 0.000 0.442 291 E N 0.274 119.973 120.200 -0.834 0.000 2.058 291 E HA -0.246 4.109 4.350 0.008 0.000 0.194 291 E C 2.073 178.642 176.600 -0.051 0.000 0.997 291 E CA 1.699 57.887 56.400 -0.353 0.000 0.801 291 E CB -0.362 29.244 29.700 -0.157 0.000 0.746 291 E HN 0.974 nan 8.360 nan 0.000 0.450 292 E N 0.233 120.390 120.200 -0.072 0.000 2.107 292 E HA -0.086 4.269 4.350 0.008 0.000 0.191 292 E C 1.921 178.516 176.600 -0.008 0.000 0.982 292 E CA 1.283 57.678 56.400 -0.008 0.000 0.809 292 E CB -0.435 29.268 29.700 0.005 0.000 0.756 292 E HN -0.032 nan 8.360 nan 0.000 0.459 293 T N 0.926 115.462 114.554 -0.029 0.000 2.833 293 T HA -0.187 4.168 4.350 0.008 0.000 0.269 293 T C 1.157 175.855 174.700 -0.004 0.000 1.054 293 T CA 1.244 63.305 62.100 -0.064 0.000 1.135 293 T CB -0.512 68.296 68.868 -0.100 0.000 0.869 293 T HN 0.417 nan 8.240 nan 0.000 0.466 294 W N 1.580 122.824 121.300 -0.095 0.000 2.342 294 W HA -0.098 4.566 4.660 0.006 0.000 0.297 294 W C 1.506 178.018 176.519 -0.012 0.000 1.213 294 W CA 0.760 58.111 57.345 0.010 0.000 1.251 294 W CB -0.272 29.310 29.460 0.203 0.000 1.136 294 W HN 0.237 nan 8.180 nan 0.000 0.526 295 L N 0.323 121.496 121.223 -0.083 0.000 2.156 295 L HA -0.088 4.257 4.340 0.008 0.000 0.208 295 L C 2.746 179.494 176.870 -0.204 0.000 1.095 295 L CA 1.358 56.078 54.840 -0.201 0.000 0.770 295 L CB -1.494 40.522 42.059 -0.071 0.000 0.914 295 L HN 0.045 nan 8.230 nan 0.000 0.439 296 G N 0.381 109.107 108.800 -0.124 0.000 2.433 296 G HA2 -0.209 3.755 3.960 0.008 0.000 0.216 296 G HA3 -0.209 3.755 3.960 0.008 0.000 0.216 296 G C 1.625 176.485 174.900 -0.067 0.000 1.186 296 G CA 0.429 45.502 45.100 -0.044 0.000 0.779 296 G HN 0.200 nan 8.290 nan 0.000 0.543 297 L N 0.058 121.176 121.223 -0.175 0.000 2.012 297 L HA -0.090 4.255 4.340 0.008 0.000 0.210 297 L C 2.995 179.659 176.870 -0.343 0.000 1.073 297 L CA 1.349 56.061 54.840 -0.212 0.000 0.748 297 L CB -0.366 41.572 42.059 -0.203 0.000 0.891 297 L HN 0.162 nan 8.230 nan 0.000 0.431 298 K N -0.489 119.526 120.400 -0.642 0.000 2.063 298 K HA -0.168 4.156 4.320 0.008 0.000 0.208 298 K C 2.096 178.515 176.600 -0.302 0.000 1.048 298 K CA 1.947 57.863 56.287 -0.619 0.000 0.928 298 K CB -0.334 31.666 32.500 -0.832 0.000 0.713 298 K HN 0.325 nan 8.250 nan 0.000 0.442 299 T N 1.765 116.187 114.554 -0.220 0.000 2.746 299 T HA -0.116 4.239 4.350 0.008 0.000 0.267 299 T C 1.945 176.647 174.700 0.002 0.000 1.039 299 T CA 1.212 63.266 62.100 -0.076 0.000 1.142 299 T CB -0.171 68.645 68.868 -0.086 0.000 0.866 299 T HN 0.149 nan 8.240 nan 0.000 0.444 300 I N 0.685 121.192 120.570 -0.105 0.000 2.179 300 I HA -0.159 4.016 4.170 0.008 0.000 0.242 300 I C 2.521 178.593 176.117 -0.075 0.000 1.088 300 I CA 1.331 62.563 61.300 -0.113 0.000 1.357 300 I CB -0.364 37.577 38.000 -0.098 0.000 1.051 300 I HN 0.239 nan 8.210 nan 0.000 0.409 301 M N -0.115 119.437 119.600 -0.080 0.000 2.229 301 M HA -0.186 4.299 4.480 0.008 0.000 0.264 301 M C 2.077 178.320 176.300 -0.096 0.000 1.063 301 M CA 1.631 56.887 55.300 -0.074 0.000 1.114 301 M CB -0.475 32.078 32.600 -0.079 0.000 1.387 301 M HN 0.201 nan 8.290 nan 0.000 0.420 302 E N -0.367 119.767 120.200 -0.109 0.000 2.077 302 E HA -0.213 4.142 4.350 0.008 0.000 0.193 302 E C 1.760 178.234 176.600 -0.210 0.000 0.989 302 E CA 1.346 57.657 56.400 -0.148 0.000 0.800 302 E CB -0.185 29.413 29.700 -0.170 0.000 0.746 302 E HN 0.587 nan 8.360 nan 0.000 0.452 303 H N -0.418 118.529 119.070 -0.205 0.000 2.389 303 H HA -0.080 4.481 4.556 0.008 0.000 0.299 303 H C 2.101 177.224 175.328 -0.341 0.000 1.081 303 H CA 1.240 57.135 56.048 -0.255 0.000 1.345 303 H CB -0.130 29.452 29.762 -0.300 0.000 1.393 303 H HN -0.035 nan 8.280 nan 0.000 0.520 304 V N 0.704 120.431 119.914 -0.312 0.000 2.295 304 V HA -0.274 3.850 4.120 0.008 0.000 0.246 304 V C 2.549 178.603 176.094 -0.065 0.000 1.049 304 V CA 2.062 64.220 62.300 -0.237 0.000 1.024 304 V CB -0.483 31.277 31.823 -0.104 0.000 0.648 304 V HN 0.387 nan 8.190 nan 0.000 0.447 305 R N 0.249 120.709 120.500 -0.068 0.000 2.103 305 R HA -0.225 4.119 4.340 0.008 0.000 0.242 305 R C 1.775 178.051 176.300 -0.040 0.000 1.142 305 R CA 2.251 58.327 56.100 -0.040 0.000 0.960 305 R CB -0.409 29.858 30.300 -0.056 0.000 0.858 305 R HN 0.488 nan 8.270 nan 0.000 0.439 306 D N -0.350 120.003 120.400 -0.079 0.000 2.363 306 D HA -0.037 4.607 4.640 0.008 0.000 0.220 306 D C 0.613 176.905 176.300 -0.015 0.000 0.994 306 D CA 0.684 54.642 54.000 -0.070 0.000 0.890 306 D CB -0.147 40.567 40.800 -0.143 0.000 0.906 306 D HN 0.434 nan 8.370 nan 0.000 0.530 307 N N -0.406 118.305 118.700 0.020 0.000 2.280 307 N HA 0.117 4.861 4.740 0.008 0.000 0.192 307 N C 0.272 175.828 175.510 0.076 0.000 1.109 307 N CA -0.114 52.986 53.050 0.083 0.000 0.855 307 N CB 0.980 39.576 38.487 0.183 0.000 0.974 307 N HN 0.042 nan 8.380 nan 0.000 0.482 308 L N 0.000 121.252 121.223 0.048 0.000 2.949 308 L HA 0.000 4.345 4.340 0.008 0.000 0.249 308 L CA 0.000 54.868 54.840 0.046 0.000 0.813 308 L CB 0.000 42.086 42.059 0.045 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502