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 1ion_1_A DATA FIRST_RESID 2 DATA SEQUENCE TRIISIVSGK GGTGKTTVTA NLSVALGEXG RKVLAVDGDL TXANLSLVLG DATA SEQUENCE VDDVNITLHD VLAGDAKLED AIYXTQFENV YILPGAVDWE HVIKADPRKL DATA SEQUENCE PEVIKSLKGK YDFILIDCPA GLQLRAXSAX LSGEEAILVT NPEISCLTDT DATA SEQUENCE XKVGXVLKKA GLAILGFILN RYGRSERDIP PEAAQDVXDV PLLAVIPEDP DATA SEQUENCE VIREGTLEGI PAVKYKPESK GAQAFIKLAE EVDKLAGIKA KI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.615 174.700 -0.142 0.000 1.109 2 T CA 0.000 62.026 62.100 -0.123 0.000 1.349 2 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 3 R N 3.770 124.104 120.500 -0.275 0.000 2.234 3 R HA 0.484 4.824 4.340 -0.000 0.000 0.324 3 R C -0.150 176.135 176.300 -0.024 0.000 1.054 3 R CA -0.572 55.420 56.100 -0.181 0.000 0.912 3 R CB 0.887 31.008 30.300 -0.298 0.000 1.030 3 R HN 0.665 nan 8.270 nan 0.000 0.455 4 I N 5.436 126.017 120.570 0.018 0.000 2.330 4 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 4 I C 0.119 176.276 176.117 0.067 0.000 1.025 4 I CA -0.378 60.952 61.300 0.050 0.000 1.197 4 I CB 0.792 38.810 38.000 0.030 0.000 1.358 4 I HN 0.373 nan 8.210 nan 0.000 0.467 5 I N 5.087 125.717 120.570 0.100 0.000 2.355 5 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 5 I C 0.115 176.270 176.117 0.065 0.000 0.999 5 I CA -0.346 61.011 61.300 0.095 0.000 1.163 5 I CB 1.548 39.635 38.000 0.144 0.000 1.316 5 I HN 0.448 nan 8.210 nan 0.000 0.454 6 S N 6.735 122.464 115.700 0.049 0.000 2.523 6 S HA 0.427 4.897 4.470 -0.000 0.000 0.275 6 S C 0.029 174.653 174.600 0.040 0.000 1.281 6 S CA -0.454 57.768 58.200 0.037 0.000 1.050 6 S CB 0.727 63.945 63.200 0.030 0.000 0.937 6 S HN 0.292 nan 8.310 nan 0.000 0.492 7 I N 4.993 125.583 120.570 0.032 0.000 2.306 7 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 7 I C 0.359 176.497 176.117 0.035 0.000 1.036 7 I CA -0.421 60.900 61.300 0.035 0.000 1.221 7 I CB 0.059 38.073 38.000 0.024 0.000 1.385 7 I HN 0.424 nan 8.210 nan 0.000 0.472 8 V N 3.666 123.606 119.914 0.043 0.000 3.155 8 V HA 1.022 5.142 4.120 -0.000 0.000 0.313 8 V C -0.229 175.893 176.094 0.047 0.000 1.162 8 V CA -0.508 61.816 62.300 0.040 0.000 1.048 8 V CB 2.174 34.017 31.823 0.035 0.000 1.092 8 V HN 0.834 nan 8.190 nan 0.000 0.447 9 S N -0.557 115.167 115.700 0.040 0.000 2.636 9 S HA 0.660 5.130 4.470 -0.000 0.000 0.266 9 S C 0.452 175.070 174.600 0.030 0.000 1.147 9 S CA -0.054 58.171 58.200 0.041 0.000 0.815 9 S CB 0.791 64.020 63.200 0.047 0.000 1.119 9 S HN 1.901 nan 8.310 nan 0.000 0.470 10 G N 0.010 108.826 108.800 0.027 0.000 2.595 10 G HA2 0.304 4.264 3.960 -0.000 0.000 0.213 10 G HA3 0.304 4.264 3.960 -0.000 0.000 0.213 10 G C 0.183 175.096 174.900 0.021 0.000 1.141 10 G CA 0.074 45.186 45.100 0.019 0.000 0.806 10 G HN 0.661 nan 8.290 nan 0.000 0.530 11 K N -0.621 119.795 120.400 0.027 0.000 2.395 11 K HA 0.553 4.873 4.320 -0.000 0.000 0.245 11 K C -0.220 176.398 176.600 0.030 0.000 1.017 11 K CA -0.831 55.472 56.287 0.026 0.000 0.852 11 K CB 2.096 34.612 32.500 0.026 0.000 1.311 11 K HN 0.073 nan 8.250 nan 0.000 0.452 12 G N -1.151 107.666 108.800 0.028 0.000 2.504 12 G HA2 0.426 4.386 3.960 -0.000 0.000 0.288 12 G HA3 0.426 4.386 3.960 -0.000 0.000 0.288 12 G C 0.622 175.540 174.900 0.029 0.000 1.182 12 G CA 0.102 45.219 45.100 0.028 0.000 0.894 12 G HN 0.738 nan 8.290 nan 0.000 0.521 13 G N -0.562 108.255 108.800 0.029 0.000 2.155 13 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 13 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 13 G C 1.178 176.101 174.900 0.037 0.000 0.983 13 G CA 1.641 46.758 45.100 0.029 0.000 0.676 13 G HN 1.702 nan 8.290 nan 0.000 0.528 14 T N -2.821 111.758 114.554 0.042 0.000 3.081 14 T HA 0.441 4.791 4.350 -0.000 0.000 0.255 14 T C 2.065 176.803 174.700 0.064 0.000 1.113 14 T CA 1.462 63.594 62.100 0.054 0.000 1.082 14 T CB 0.488 69.391 68.868 0.057 0.000 0.939 14 T HN 2.122 nan 8.240 nan 0.000 0.506 15 G N 1.253 110.088 108.800 0.058 0.000 2.151 15 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.140 15 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.140 15 G C 0.676 175.612 174.900 0.060 0.000 1.020 15 G CA 0.101 45.243 45.100 0.070 0.000 0.688 15 G HN 0.461 nan 8.290 nan 0.000 0.500 16 K N -0.176 120.250 120.400 0.043 0.000 2.032 16 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 16 K C 2.522 179.125 176.600 0.005 0.000 1.048 16 K CA 1.939 58.245 56.287 0.031 0.000 0.927 16 K CB -0.256 32.261 32.500 0.028 0.000 0.712 16 K HN 0.315 nan 8.250 nan 0.000 0.441 17 T N 0.604 115.156 114.554 -0.004 0.000 2.821 17 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 17 T C 1.919 176.578 174.700 -0.069 0.000 1.046 17 T CA 1.608 63.689 62.100 -0.031 0.000 1.139 17 T CB -0.273 68.581 68.868 -0.024 0.000 0.871 17 T HN 0.271 nan 8.240 nan 0.000 0.454 18 T N 1.880 116.402 114.554 -0.053 0.000 2.708 18 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 18 T C 2.191 176.755 174.700 -0.225 0.000 1.037 18 T CA 0.890 62.927 62.100 -0.106 0.000 1.146 18 T CB -0.524 68.347 68.868 0.005 0.000 0.865 18 T HN 0.138 nan 8.240 nan 0.000 0.435 19 V N 1.650 121.516 119.914 -0.079 0.000 2.295 19 V HA -0.200 3.919 4.120 -0.000 0.000 0.246 19 V C 2.805 178.800 176.094 -0.165 0.000 1.049 19 V CA 2.098 64.358 62.300 -0.067 0.000 1.024 19 V CB -1.196 30.687 31.823 0.100 0.000 0.648 19 V HN 0.537 nan 8.190 nan 0.000 0.447 20 T N 0.439 114.926 114.554 -0.111 0.000 2.684 20 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 20 T C 2.062 176.654 174.700 -0.180 0.000 1.036 20 T CA 1.777 63.810 62.100 -0.111 0.000 1.148 20 T CB -0.511 68.316 68.868 -0.069 0.000 0.863 20 T HN 0.579 nan 8.240 nan 0.000 0.436 21 A N 2.465 125.155 122.820 -0.216 0.000 1.865 21 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 21 A C 2.317 179.665 177.584 -0.392 0.000 1.191 21 A CA 1.650 53.523 52.037 -0.274 0.000 0.623 21 A CB -0.758 18.089 19.000 -0.255 0.000 0.826 21 A HN 0.463 nan 8.150 nan 0.000 0.444 22 N N -0.466 117.908 118.700 -0.545 0.000 2.142 22 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 22 N C 1.702 176.944 175.510 -0.447 0.000 1.023 22 N CA 1.552 54.203 53.050 -0.665 0.000 0.852 22 N CB -0.350 37.283 38.487 -1.424 0.000 0.998 22 N HN 0.379 nan 8.380 nan 0.000 0.424 23 L N 1.582 122.586 121.223 -0.364 0.000 2.046 23 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 23 L C 2.216 178.955 176.870 -0.218 0.000 1.077 23 L CA 1.525 56.242 54.840 -0.205 0.000 0.747 23 L CB -0.794 41.183 42.059 -0.137 0.000 0.896 23 L HN -0.025 nan 8.230 nan 0.000 0.432 24 S N -1.131 114.439 115.700 -0.216 0.000 2.356 24 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 24 S C 1.967 176.465 174.600 -0.170 0.000 1.032 24 S CA 1.485 59.582 58.200 -0.171 0.000 1.005 24 S CB -0.473 62.643 63.200 -0.139 0.000 0.867 24 S HN 0.347 nan 8.310 nan 0.000 0.449 25 V N 2.003 121.765 119.914 -0.254 0.000 2.295 25 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 25 V C 2.647 178.652 176.094 -0.149 0.000 1.049 25 V CA 1.704 63.846 62.300 -0.264 0.000 1.024 25 V CB -1.246 30.267 31.823 -0.517 0.000 0.648 25 V HN 0.536 nan 8.190 nan 0.000 0.447 26 A N -0.206 122.522 122.820 -0.152 0.000 1.865 26 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 26 A C 2.116 179.653 177.584 -0.079 0.000 1.191 26 A CA 1.881 53.864 52.037 -0.090 0.000 0.623 26 A CB -0.660 18.298 19.000 -0.071 0.000 0.826 26 A HN 0.395 nan 8.150 nan 0.000 0.444 27 L N -0.029 121.117 121.223 -0.128 0.000 2.079 27 L HA -0.101 4.238 4.340 -0.000 0.000 0.210 27 L C 2.703 179.553 176.870 -0.034 0.000 1.081 27 L CA 1.854 56.611 54.840 -0.140 0.000 0.752 27 L CB -1.572 40.294 42.059 -0.321 0.000 0.896 27 L HN 0.426 nan 8.230 nan 0.000 0.433 28 G N -1.490 107.299 108.800 -0.017 0.000 2.422 28 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 28 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 28 G C 0.940 175.868 174.900 0.047 0.000 1.146 28 G CA 0.128 45.255 45.100 0.044 0.000 0.769 28 G HN 0.377 nan 8.290 nan 0.000 0.547 32 R N 1.032 121.615 120.500 0.139 0.000 2.404 32 R HA 0.431 4.771 4.340 -0.000 0.000 0.291 32 R C -0.199 176.245 176.300 0.241 0.000 1.025 32 R CA -0.741 55.487 56.100 0.213 0.000 0.991 32 R CB 1.523 32.004 30.300 0.301 0.000 1.053 32 R HN 0.186 nan 8.270 nan 0.000 0.479 33 K N 2.053 122.616 120.400 0.273 0.000 2.316 33 K HA 0.248 4.568 4.320 -0.000 0.000 0.289 33 K C -0.844 176.030 176.600 0.457 0.000 1.070 33 K CA -0.255 56.244 56.287 0.353 0.000 0.928 33 K CB 0.624 33.270 32.500 0.243 0.000 1.039 33 K HN 0.239 nan 8.250 nan 0.000 0.480 34 V N 5.596 125.779 119.914 0.448 0.000 2.604 34 V HA 0.382 4.501 4.120 -0.000 0.000 0.305 34 V C -0.916 175.306 176.094 0.214 0.000 1.043 34 V CA -1.105 61.385 62.300 0.317 0.000 0.888 34 V CB 1.556 33.477 31.823 0.163 0.000 0.995 34 V HN 0.632 nan 8.190 nan 0.000 0.429 35 L N 4.335 125.500 121.223 -0.097 0.000 2.319 35 L HA 0.875 5.214 4.340 -0.000 0.000 0.281 35 L C 0.189 176.987 176.870 -0.121 0.000 1.005 35 L CA -0.219 54.440 54.840 -0.303 0.000 0.828 35 L CB 1.162 42.644 42.059 -0.962 0.000 1.227 35 L HN 0.779 nan 8.230 nan 0.000 0.415 36 A N 5.345 128.139 122.820 -0.043 0.000 2.260 36 A HA 0.695 5.015 4.320 -0.000 0.000 0.308 36 A C -0.826 176.741 177.584 -0.027 0.000 1.254 36 A CA -0.478 51.540 52.037 -0.032 0.000 0.874 36 A CB 0.696 19.680 19.000 -0.028 0.000 1.153 36 A HN 0.519 nan 8.150 nan 0.000 0.527 37 V N 3.130 123.028 119.914 -0.027 0.000 2.398 37 V HA 0.213 4.332 4.120 -0.000 0.000 0.286 37 V C -0.195 175.896 176.094 -0.004 0.000 1.026 37 V CA -0.629 61.663 62.300 -0.015 0.000 0.868 37 V CB 1.691 33.501 31.823 -0.021 0.000 0.982 37 V HN 0.901 nan 8.190 nan 0.000 0.443 38 D N 4.042 124.446 120.400 0.008 0.000 2.453 38 D HA 0.200 4.839 4.640 -0.000 0.000 0.223 38 D C 1.070 177.378 176.300 0.013 0.000 1.183 38 D CA 0.052 54.061 54.000 0.015 0.000 0.933 38 D CB 1.312 42.130 40.800 0.031 0.000 1.038 38 D HN 0.706 nan 8.370 nan 0.000 0.513 39 G N 2.582 111.383 108.800 0.002 0.000 3.181 39 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 39 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 39 G C 0.610 175.508 174.900 -0.004 0.000 1.182 39 G CA -0.253 44.840 45.100 -0.012 0.000 0.791 39 G HN 0.346 nan 8.290 nan 0.000 0.537 40 D N 0.969 121.381 120.400 0.020 0.000 2.524 40 D HA 0.186 4.826 4.640 -0.000 0.000 0.222 40 D C 1.520 177.862 176.300 0.070 0.000 1.142 40 D CA -0.593 53.428 54.000 0.036 0.000 0.973 40 D CB 0.654 41.478 40.800 0.040 0.000 1.025 40 D HN -0.143 nan 8.370 nan 0.000 0.519 41 L N 1.935 123.179 121.223 0.034 0.000 2.081 41 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 41 L C 1.793 178.791 176.870 0.213 0.000 1.080 41 L CA 1.311 56.193 54.840 0.070 0.000 0.754 41 L CB -1.221 40.771 42.059 -0.112 0.000 0.893 41 L HN 0.435 nan 8.230 nan 0.000 0.433 45 N N 2.144 120.848 118.700 0.007 0.000 2.297 45 N HA 0.088 4.828 4.740 -0.000 0.000 0.208 45 N C 1.268 176.765 175.510 -0.022 0.000 1.176 45 N CA -0.024 53.021 53.050 -0.009 0.000 0.882 45 N CB 0.279 38.764 38.487 -0.003 0.000 1.134 45 N HN 0.648 nan 8.380 nan 0.000 0.489 46 L N 1.583 122.794 121.223 -0.020 0.000 2.013 46 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 46 L C 2.524 179.373 176.870 -0.036 0.000 1.073 46 L CA 2.067 56.889 54.840 -0.030 0.000 0.753 46 L CB -0.574 41.472 42.059 -0.022 0.000 0.890 46 L HN 0.318 nan 8.230 nan 0.000 0.432 47 S N -0.462 115.210 115.700 -0.047 0.000 2.383 47 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 47 S C 1.821 176.388 174.600 -0.056 0.000 1.030 47 S CA 1.101 59.260 58.200 -0.069 0.000 1.002 47 S CB -0.555 62.575 63.200 -0.117 0.000 0.829 47 S HN 0.262 nan 8.310 nan 0.000 0.467 48 L N 2.130 123.323 121.223 -0.050 0.000 2.027 48 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 48 L C 2.921 179.769 176.870 -0.036 0.000 1.074 48 L CA 1.596 56.410 54.840 -0.044 0.000 0.745 48 L CB -1.034 41.000 42.059 -0.041 0.000 0.898 48 L HN 0.482 nan 8.230 nan 0.000 0.433 49 V N -3.690 116.200 119.914 -0.040 0.000 2.759 49 V HA -0.102 4.017 4.120 -0.000 0.000 0.256 49 V C 1.911 177.989 176.094 -0.026 0.000 1.080 49 V CA 1.048 63.318 62.300 -0.051 0.000 1.101 49 V CB -0.505 31.275 31.823 -0.071 0.000 0.698 49 V HN 0.262 nan 8.190 nan 0.000 0.477 50 L N 1.727 122.956 121.223 0.011 0.000 2.592 50 L HA 0.533 4.873 4.340 -0.000 0.000 0.227 50 L C 1.840 178.813 176.870 0.172 0.000 1.127 50 L CA 0.715 55.634 54.840 0.132 0.000 0.884 50 L CB -0.910 41.208 42.059 0.099 0.000 1.065 50 L HN 0.666 nan 8.230 nan 0.000 0.457 51 G N 0.340 109.172 108.800 0.053 0.000 2.305 51 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.287 51 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.287 51 G C 0.228 175.104 174.900 -0.040 0.000 1.036 51 G CA 0.426 45.527 45.100 0.001 0.000 0.887 51 G HN 0.155 nan 8.290 nan 0.000 0.505 52 V N 0.898 120.780 119.914 -0.053 0.000 2.353 52 V HA 0.371 4.491 4.120 -0.000 0.000 0.264 52 V C 0.711 176.732 176.094 -0.121 0.000 1.049 52 V CA 0.332 62.574 62.300 -0.098 0.000 0.896 52 V CB 1.315 33.061 31.823 -0.129 0.000 1.025 52 V HN 0.521 nan 8.190 nan 0.000 0.475 53 D N 1.691 122.032 120.400 -0.098 0.000 2.440 53 D HA 0.031 4.671 4.640 -0.000 0.000 0.216 53 D C 0.567 176.822 176.300 -0.074 0.000 1.150 53 D CA -0.145 53.804 54.000 -0.085 0.000 0.832 53 D CB 0.237 41.002 40.800 -0.059 0.000 0.992 53 D HN 0.595 nan 8.370 nan 0.000 0.502 54 D N 0.446 120.797 120.400 -0.081 0.000 2.643 54 D HA 0.043 4.683 4.640 -0.000 0.000 0.244 54 D C -0.246 176.049 176.300 -0.009 0.000 1.257 54 D CA -0.576 53.416 54.000 -0.012 0.000 0.831 54 D CB -0.035 40.798 40.800 0.054 0.000 1.043 54 D HN -0.017 nan 8.370 nan 0.000 0.488 55 V N 2.230 122.037 119.914 -0.178 0.000 2.406 55 V HA 0.225 4.345 4.120 -0.000 0.000 0.272 55 V C 0.529 176.595 176.094 -0.047 0.000 1.043 55 V CA -0.351 61.780 62.300 -0.281 0.000 0.915 55 V CB 0.878 32.414 31.823 -0.478 0.000 0.988 55 V HN 0.278 nan 8.190 nan 0.000 0.466 56 N N 4.809 123.583 118.700 0.124 0.000 3.251 56 N HA 0.258 4.998 4.740 -0.000 0.000 0.227 56 N C 0.303 175.864 175.510 0.084 0.000 1.084 56 N CA -0.321 52.778 53.050 0.080 0.000 1.167 56 N CB -0.051 38.495 38.487 0.099 0.000 1.548 56 N HN 0.443 nan 8.380 nan 0.000 0.592 57 I N 1.802 122.475 120.570 0.172 0.000 2.648 57 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 57 I C 0.312 176.544 176.117 0.192 0.000 1.153 57 I CA 0.088 61.474 61.300 0.142 0.000 1.426 57 I CB 0.635 38.699 38.000 0.108 0.000 1.381 57 I HN 0.536 nan 8.210 nan 0.000 0.571 58 T N 2.778 117.404 114.554 0.120 0.000 2.742 58 T HA 0.321 4.670 4.350 -0.000 0.000 0.282 58 T C 0.852 175.651 174.700 0.164 0.000 1.025 58 T CA -0.884 61.300 62.100 0.140 0.000 1.020 58 T CB 1.185 70.081 68.868 0.047 0.000 1.317 58 T HN 0.482 nan 8.240 nan 0.000 0.538 59 L N 0.176 121.502 121.223 0.172 0.000 2.079 59 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 59 L C 2.523 179.455 176.870 0.104 0.000 1.081 59 L CA 1.995 56.902 54.840 0.111 0.000 0.752 59 L CB -0.771 41.328 42.059 0.066 0.000 0.896 59 L HN 0.787 nan 8.230 nan 0.000 0.433 60 H N -0.022 119.079 119.070 0.052 0.000 2.387 60 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 60 H C 1.997 177.401 175.328 0.127 0.000 1.099 60 H CA 1.849 57.948 56.048 0.085 0.000 1.315 60 H CB -0.170 29.671 29.762 0.131 0.000 1.380 60 H HN 0.422 nan 8.280 nan 0.000 0.513 61 D N -0.156 120.417 120.400 0.289 0.000 2.144 61 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 61 D C 2.242 178.606 176.300 0.106 0.000 0.978 61 D CA 0.994 55.117 54.000 0.205 0.000 0.833 61 D CB -0.082 40.836 40.800 0.196 0.000 0.961 61 D HN 0.207 nan 8.370 nan 0.000 0.470 62 V N 1.596 121.563 119.914 0.088 0.000 2.343 62 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 62 V C 2.599 178.708 176.094 0.024 0.000 1.051 62 V CA 1.070 63.398 62.300 0.047 0.000 1.036 62 V CB -0.460 31.386 31.823 0.040 0.000 0.654 62 V HN 0.192 nan 8.190 nan 0.000 0.451 63 L N 0.122 121.352 121.223 0.012 0.000 2.362 63 L HA -0.032 4.308 4.340 -0.000 0.000 0.219 63 L C 2.279 179.141 176.870 -0.013 0.000 1.134 63 L CA 1.102 55.930 54.840 -0.020 0.000 0.807 63 L CB -0.550 41.467 42.059 -0.071 0.000 0.927 63 L HN 0.365 nan 8.230 nan 0.000 0.447 64 A N -0.603 122.223 122.820 0.010 0.000 2.308 64 A HA 0.384 4.703 4.320 -0.000 0.000 0.217 64 A C 1.692 179.274 177.584 -0.003 0.000 1.216 64 A CA 0.573 52.608 52.037 -0.004 0.000 0.864 64 A CB -0.088 18.908 19.000 -0.006 0.000 0.902 64 A HN 0.442 nan 8.150 nan 0.000 0.499 65 G N -0.278 108.526 108.800 0.006 0.000 2.143 65 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 65 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 65 G C 0.217 175.124 174.900 0.011 0.000 0.991 65 G CA 0.519 45.622 45.100 0.005 0.000 0.689 65 G HN 0.430 nan 8.290 nan 0.000 0.522 66 D N -0.026 120.387 120.400 0.022 0.000 2.379 66 D HA 0.504 5.144 4.640 -0.000 0.000 0.208 66 D C 1.187 177.509 176.300 0.036 0.000 1.065 66 D CA 1.174 55.190 54.000 0.026 0.000 0.848 66 D CB 0.740 41.558 40.800 0.030 0.000 0.949 66 D HN 1.002 nan 8.370 nan 0.000 0.509 67 A N 0.142 122.986 122.820 0.039 0.000 2.606 67 A HA 0.526 4.846 4.320 -0.000 0.000 0.293 67 A C -0.869 176.730 177.584 0.027 0.000 1.082 67 A CA -0.769 51.290 52.037 0.036 0.000 0.685 67 A CB 1.607 20.640 19.000 0.055 0.000 1.284 67 A HN -0.160 nan 8.150 nan 0.000 0.408 68 K N 0.574 120.985 120.400 0.017 0.000 2.270 68 K HA 0.265 4.585 4.320 -0.000 0.000 0.276 68 K C 1.063 177.671 176.600 0.014 0.000 1.023 68 K CA -0.522 55.772 56.287 0.011 0.000 0.955 68 K CB 0.874 33.375 32.500 0.002 0.000 0.975 68 K HN 0.590 nan 8.250 nan 0.000 0.471 69 L N 3.799 125.032 121.223 0.016 0.000 2.042 69 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 69 L C 2.053 178.934 176.870 0.018 0.000 1.076 69 L CA 1.849 56.703 54.840 0.024 0.000 0.749 69 L CB -0.553 41.522 42.059 0.026 0.000 0.893 69 L HN 0.822 nan 8.230 nan 0.000 0.432 70 E N -1.482 118.722 120.200 0.006 0.000 2.333 70 E HA -0.236 4.113 4.350 -0.000 0.000 0.198 70 E C 0.753 177.329 176.600 -0.040 0.000 1.007 70 E CA 1.402 57.798 56.400 -0.007 0.000 0.845 70 E CB -0.559 29.132 29.700 -0.014 0.000 0.766 70 E HN 0.534 nan 8.360 nan 0.000 0.507 71 D N 0.722 121.097 120.400 -0.042 0.000 2.340 71 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 71 D C 0.839 177.066 176.300 -0.122 0.000 1.039 71 D CA 0.755 54.705 54.000 -0.083 0.000 0.866 71 D CB 0.659 41.433 40.800 -0.043 0.000 0.913 71 D HN 0.338 nan 8.370 nan 0.000 0.523 72 A N 0.031 122.817 122.820 -0.057 0.000 2.538 72 A HA 0.288 4.607 4.320 -0.000 0.000 0.269 72 A C 0.560 178.191 177.584 0.078 0.000 1.231 72 A CA -0.269 51.789 52.037 0.036 0.000 0.948 72 A CB 0.191 19.257 19.000 0.110 0.000 1.110 72 A HN 0.067 nan 8.150 nan 0.000 0.529 73 I N 1.215 121.756 120.570 -0.048 0.000 2.330 73 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 73 I C -0.711 175.411 176.117 0.010 0.000 1.001 73 I CA -0.566 60.785 61.300 0.086 0.000 1.193 73 I CB 0.839 38.901 38.000 0.105 0.000 1.345 73 I HN 0.227 nan 8.210 nan 0.000 0.461 77 Q N -0.090 119.483 119.800 -0.378 0.000 2.515 77 Q HA 0.207 4.547 4.340 -0.000 0.000 0.212 77 Q C -0.511 175.091 176.000 -0.663 0.000 0.970 77 Q CA 0.433 55.915 55.803 -0.535 0.000 0.941 77 Q CB -0.594 27.740 28.738 -0.673 0.000 0.998 77 Q HN 0.585 nan 8.270 nan 0.000 0.518 78 F N 1.926 121.826 119.950 -0.083 0.000 2.421 78 F HA 0.242 4.768 4.527 -0.000 0.000 0.337 78 F C 0.412 176.154 175.800 -0.097 0.000 1.105 78 F CA -1.363 56.592 58.000 -0.076 0.000 1.049 78 F CB 1.160 40.116 39.000 -0.073 0.000 1.139 78 F HN 0.008 nan 8.300 nan 0.000 0.479 79 E N 3.757 124.021 120.200 0.107 0.000 2.585 79 E HA -0.143 4.207 4.350 -0.000 0.000 0.252 79 E C 0.135 176.766 176.600 0.051 0.000 0.981 79 E CA 0.377 56.807 56.400 0.050 0.000 0.943 79 E CB 0.023 29.762 29.700 0.065 0.000 0.923 79 E HN 0.746 nan 8.360 nan 0.000 0.486 80 N N 1.680 120.393 118.700 0.021 0.000 2.828 80 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 80 N C -1.158 174.410 175.510 0.096 0.000 1.044 80 N CA 0.985 54.102 53.050 0.111 0.000 0.851 80 N CB -1.111 37.471 38.487 0.158 0.000 1.136 80 N HN 0.205 nan 8.380 nan 0.000 0.572 81 V N 1.517 121.373 119.914 -0.097 0.000 2.384 81 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 81 V C -0.124 175.789 176.094 -0.301 0.000 1.020 81 V CA -0.546 61.726 62.300 -0.046 0.000 0.850 81 V CB 1.057 32.911 31.823 0.052 0.000 0.987 81 V HN 0.047 nan 8.190 nan 0.000 0.436 82 Y N 4.279 124.647 120.300 0.114 0.000 2.549 82 Y HA 0.714 5.264 4.550 -0.000 0.000 0.339 82 Y C 0.000 175.929 175.900 0.049 0.000 1.053 82 Y CA -0.954 57.212 58.100 0.111 0.000 1.105 82 Y CB 1.998 40.553 38.460 0.159 0.000 1.258 82 Y HN 0.525 nan 8.280 nan 0.000 0.478 83 I N 2.716 123.415 120.570 0.214 0.000 2.608 83 I HA 0.446 4.615 4.170 -0.000 0.000 0.295 83 I C -1.830 174.392 176.117 0.176 0.000 1.049 83 I CA -1.174 60.206 61.300 0.132 0.000 1.063 83 I CB 1.677 39.723 38.000 0.075 0.000 1.248 83 I HN 0.535 nan 8.210 nan 0.000 0.424 84 L N 10.203 131.487 121.223 0.101 0.000 2.356 84 L HA 0.653 4.993 4.340 -0.000 0.000 0.264 84 L C -2.557 174.363 176.870 0.085 0.000 1.029 84 L CA -2.264 52.646 54.840 0.117 0.000 0.897 84 L CB 0.619 42.709 42.059 0.052 0.000 1.256 84 L HN 0.305 nan 8.230 nan 0.000 0.444 85 P HA 0.348 nan 4.420 nan 0.000 0.276 85 P C -0.286 177.056 177.300 0.069 0.000 1.252 85 P CA -0.230 62.882 63.100 0.020 0.000 0.802 85 P CB 1.425 33.060 31.700 -0.108 0.000 1.035 86 G N -0.073 108.767 108.800 0.067 0.000 2.417 86 G HA2 0.570 4.530 3.960 -0.000 0.000 0.334 86 G HA3 0.570 4.530 3.960 -0.000 0.000 0.334 86 G C -0.615 174.241 174.900 -0.073 0.000 1.150 86 G CA -0.617 44.591 45.100 0.180 0.000 0.923 86 G HN 0.639 nan 8.290 nan 0.000 0.485 87 A N 0.019 122.596 122.820 -0.405 0.000 2.304 87 A HA 0.533 4.853 4.320 -0.000 0.000 0.271 87 A C 1.378 178.701 177.584 -0.434 0.000 1.091 87 A CA 0.171 51.902 52.037 -0.510 0.000 0.812 87 A CB 1.140 19.705 19.000 -0.725 0.000 1.056 87 A HN 1.612 nan 8.150 nan 0.000 0.489 88 V N -1.223 118.548 119.914 -0.237 0.000 3.431 88 V HA 0.112 4.232 4.120 -0.000 0.000 0.253 88 V C 0.483 176.561 176.094 -0.026 0.000 1.184 88 V CA 0.635 62.872 62.300 -0.105 0.000 1.104 88 V CB -0.856 30.934 31.823 -0.054 0.000 0.799 88 V HN 0.818 nan 8.190 nan 0.000 0.462 89 D N -0.448 119.934 120.400 -0.029 0.000 2.389 89 D HA -0.127 4.513 4.640 -0.000 0.000 0.247 89 D C 0.976 177.367 176.300 0.152 0.000 1.128 89 D CA -0.581 53.474 54.000 0.092 0.000 0.884 89 D CB 1.094 41.962 40.800 0.113 0.000 1.194 89 D HN 0.475 nan 8.370 nan 0.000 0.441 90 W N 2.316 123.629 121.300 0.021 0.000 2.350 90 W HA -0.198 4.462 4.660 -0.000 0.000 0.289 90 W C 1.228 177.773 176.519 0.044 0.000 1.215 90 W CA 0.857 58.221 57.345 0.032 0.000 1.236 90 W CB 0.279 29.752 29.460 0.021 0.000 1.130 90 W HN 0.493 nan 8.180 nan 0.000 0.541 91 E N -0.505 119.750 120.200 0.091 0.000 2.110 91 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 91 E C 1.644 178.155 176.600 -0.148 0.000 0.988 91 E CA 1.522 57.899 56.400 -0.038 0.000 0.804 91 E CB -0.689 29.014 29.700 0.006 0.000 0.745 91 E HN 0.500 nan 8.360 nan 0.000 0.458 92 H N -0.361 118.651 119.070 -0.097 0.000 2.395 92 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 92 H C 2.153 177.461 175.328 -0.034 0.000 1.070 92 H CA 1.046 57.049 56.048 -0.074 0.000 1.356 92 H CB 0.146 29.824 29.762 -0.141 0.000 1.401 92 H HN -0.084 nan 8.280 nan 0.000 0.524 93 V N 1.502 121.373 119.914 -0.071 0.000 2.287 93 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 93 V C 2.377 178.280 176.094 -0.319 0.000 1.053 93 V CA 2.120 64.329 62.300 -0.152 0.000 1.027 93 V CB -0.581 30.942 31.823 -0.500 0.000 0.646 93 V HN 0.560 nan 8.190 nan 0.000 0.447 94 I N -2.010 118.237 120.570 -0.539 0.000 2.546 94 I HA -0.117 4.052 4.170 -0.000 0.000 0.255 94 I C 2.145 178.146 176.117 -0.193 0.000 1.163 94 I CA 1.597 62.659 61.300 -0.397 0.000 1.457 94 I CB -0.571 37.189 38.000 -0.400 0.000 1.092 94 I HN 0.161 nan 8.210 nan 0.000 0.434 95 K N 1.932 122.240 120.400 -0.153 0.000 2.418 95 K HA 0.264 4.584 4.320 -0.000 0.000 0.195 95 K C 0.815 177.377 176.600 -0.065 0.000 1.035 95 K CA 0.383 56.609 56.287 -0.100 0.000 1.003 95 K CB 0.133 32.563 32.500 -0.117 0.000 0.793 95 K HN 0.413 nan 8.250 nan 0.000 0.494 96 A N 2.450 125.239 122.820 -0.052 0.000 2.347 96 A HA 0.027 4.347 4.320 -0.000 0.000 0.287 96 A C -0.587 176.943 177.584 -0.090 0.000 1.199 96 A CA -0.385 51.612 52.037 -0.066 0.000 0.851 96 A CB 0.117 19.032 19.000 -0.141 0.000 1.118 96 A HN 0.048 nan 8.150 nan 0.000 0.525 97 D N 4.218 124.576 120.400 -0.069 0.000 2.344 97 D HA 0.247 4.887 4.640 -0.000 0.000 0.253 97 D C -1.559 174.700 176.300 -0.069 0.000 1.255 97 D CA -1.888 52.076 54.000 -0.060 0.000 0.894 97 D CB 1.168 41.944 40.800 -0.041 0.000 1.067 97 D HN 0.191 nan 8.370 nan 0.000 0.492 98 P HA -0.089 nan 4.420 nan 0.000 0.217 98 P C 1.063 178.336 177.300 -0.047 0.000 1.150 98 P CA 0.976 64.035 63.100 -0.068 0.000 0.832 98 P CB 0.237 31.904 31.700 -0.055 0.000 0.787 99 R N 0.060 120.538 120.500 -0.036 0.000 2.200 99 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 99 R C 1.814 178.100 176.300 -0.024 0.000 1.127 99 R CA 1.051 57.136 56.100 -0.025 0.000 0.989 99 R CB -0.483 29.805 30.300 -0.020 0.000 0.869 99 R HN 0.292 nan 8.270 nan 0.000 0.459 100 K N 0.125 120.508 120.400 -0.029 0.000 2.444 100 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 100 K C 1.328 177.914 176.600 -0.024 0.000 1.024 100 K CA -0.084 56.189 56.287 -0.023 0.000 1.077 100 K CB 0.167 32.653 32.500 -0.023 0.000 0.833 100 K HN -0.006 nan 8.250 nan 0.000 0.517 101 L N 1.800 123.004 121.223 -0.031 0.000 1.989 101 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 101 L C -0.985 175.875 176.870 -0.016 0.000 1.071 101 L CA 1.758 56.581 54.840 -0.029 0.000 0.749 101 L CB -1.241 40.796 42.059 -0.037 0.000 0.890 101 L HN 0.016 nan 8.230 nan 0.000 0.431 102 P HA -0.202 nan 4.420 nan 0.000 0.215 102 P C 1.425 178.724 177.300 -0.002 0.000 1.153 102 P CA 1.722 64.819 63.100 -0.005 0.000 0.853 102 P CB -0.102 31.595 31.700 -0.005 0.000 0.788 103 E N -0.733 119.464 120.200 -0.004 0.000 2.152 103 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 103 E C 1.728 178.329 176.600 0.002 0.000 0.983 103 E CA 1.016 57.415 56.400 -0.001 0.000 0.818 103 E CB -1.005 28.694 29.700 -0.003 0.000 0.758 103 E HN 0.030 nan 8.360 nan 0.000 0.467 104 V N 1.736 121.649 119.914 -0.001 0.000 2.283 104 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 104 V C 2.469 178.569 176.094 0.010 0.000 1.039 104 V CA 1.583 63.885 62.300 0.004 0.000 1.016 104 V CB -0.371 31.451 31.823 -0.002 0.000 0.650 104 V HN 0.265 nan 8.190 nan 0.000 0.449 105 I N -0.288 120.286 120.570 0.006 0.000 2.179 105 I HA -0.261 3.908 4.170 -0.000 0.000 0.242 105 I C 2.470 178.599 176.117 0.020 0.000 1.088 105 I CA 1.681 62.987 61.300 0.010 0.000 1.357 105 I CB -0.402 37.600 38.000 0.002 0.000 1.051 105 I HN 0.255 nan 8.210 nan 0.000 0.409 106 K N 0.566 120.976 120.400 0.015 0.000 2.283 106 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 106 K C 1.972 178.584 176.600 0.021 0.000 1.048 106 K CA 1.486 57.784 56.287 0.017 0.000 0.948 106 K CB -0.195 32.311 32.500 0.010 0.000 0.742 106 K HN 0.388 nan 8.250 nan 0.000 0.458 107 S N 0.393 116.105 115.700 0.020 0.000 2.603 107 S HA -0.018 4.452 4.470 -0.000 0.000 0.229 107 S C 1.428 176.048 174.600 0.033 0.000 0.972 107 S CA 0.469 58.681 58.200 0.019 0.000 0.935 107 S CB -0.016 63.193 63.200 0.015 0.000 0.769 107 S HN 0.066 nan 8.310 nan 0.000 0.536 108 L N 0.813 122.070 121.223 0.056 0.000 2.607 108 L HA 0.423 4.762 4.340 -0.000 0.000 0.228 108 L C 0.608 177.541 176.870 0.105 0.000 1.123 108 L CA 0.274 55.178 54.840 0.107 0.000 0.890 108 L CB -0.755 41.400 42.059 0.161 0.000 1.103 108 L HN 0.204 nan 8.230 nan 0.000 0.468 109 K N -0.356 120.079 120.400 0.057 0.000 2.489 109 K HA 0.298 4.617 4.320 -0.000 0.000 0.278 109 K C 1.285 177.888 176.600 0.004 0.000 1.000 109 K CA 0.914 57.221 56.287 0.034 0.000 1.012 109 K CB 0.002 32.510 32.500 0.012 0.000 0.903 109 K HN 0.251 nan 8.250 nan 0.000 0.485 110 G N 2.175 110.967 108.800 -0.013 0.000 2.217 110 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.246 110 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.246 110 G C 0.719 175.557 174.900 -0.103 0.000 0.990 110 G CA 0.241 45.311 45.100 -0.049 0.000 0.627 110 G HN 0.610 nan 8.290 nan 0.000 0.522 111 K N -0.870 119.451 120.400 -0.131 0.000 2.361 111 K HA 0.366 4.686 4.320 -0.000 0.000 0.194 111 K C -0.060 176.093 176.600 -0.745 0.000 1.032 111 K CA 0.408 56.454 56.287 -0.403 0.000 1.048 111 K CB 0.550 32.786 32.500 -0.440 0.000 0.842 111 K HN 0.467 nan 8.250 nan 0.000 0.526 112 Y N -0.703 119.575 120.300 -0.035 0.000 2.615 112 Y HA 0.144 4.694 4.550 -0.001 0.000 0.341 112 Y C 0.583 176.476 175.900 -0.013 0.000 1.089 112 Y CA -1.140 56.960 58.100 -0.000 0.000 1.049 112 Y CB 1.418 39.901 38.460 0.038 0.000 1.296 112 Y HN -0.200 nan 8.280 nan 0.000 0.470 113 D N 0.533 121.046 120.400 0.188 0.000 2.183 113 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 113 D C -0.526 175.652 176.300 -0.204 0.000 0.962 113 D CA 1.605 55.605 54.000 -0.001 0.000 0.849 113 D CB 0.353 41.233 40.800 0.134 0.000 0.978 113 D HN 0.186 nan 8.370 nan 0.000 0.488 114 F N -0.064 119.972 119.950 0.143 0.000 2.578 114 F HA 0.460 4.987 4.527 -0.000 0.000 0.311 114 F C -0.205 175.628 175.800 0.056 0.000 1.094 114 F CA -0.828 57.225 58.000 0.089 0.000 0.923 114 F CB 2.186 41.221 39.000 0.059 0.000 1.230 114 F HN -0.356 nan 8.300 nan 0.000 0.450 115 I N 4.593 125.285 120.570 0.203 0.000 2.410 115 I HA 0.376 4.545 4.170 -0.000 0.000 0.286 115 I C -1.188 174.981 176.117 0.086 0.000 1.009 115 I CA -0.511 60.822 61.300 0.055 0.000 1.111 115 I CB 1.581 39.587 38.000 0.011 0.000 1.262 115 I HN 0.355 nan 8.210 nan 0.000 0.443 116 L N 7.253 128.504 121.223 0.047 0.000 2.296 116 L HA 0.573 4.913 4.340 -0.000 0.000 0.286 116 L C -0.412 176.463 176.870 0.008 0.000 1.023 116 L CA -0.607 54.256 54.840 0.038 0.000 0.812 116 L CB 1.725 43.790 42.059 0.009 0.000 1.223 116 L HN 0.467 nan 8.230 nan 0.000 0.421 117 I N 2.320 122.898 120.570 0.015 0.000 2.307 117 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 117 I C -0.197 175.923 176.117 0.005 0.000 1.021 117 I CA -0.450 60.854 61.300 0.005 0.000 1.224 117 I CB 1.366 39.371 38.000 0.009 0.000 1.376 117 I HN 0.508 nan 8.210 nan 0.000 0.470 118 D N 6.574 126.973 120.400 -0.002 0.000 2.338 118 D HA 0.199 4.838 4.640 -0.000 0.000 0.255 118 D C -0.664 175.640 176.300 0.006 0.000 1.237 118 D CA 0.009 54.008 54.000 -0.001 0.000 0.883 118 D CB 0.573 41.367 40.800 -0.009 0.000 1.087 118 D HN 0.405 nan 8.370 nan 0.000 0.485 119 C N 5.856 125.163 119.300 0.012 0.000 2.358 119 C HA 0.652 5.112 4.460 -0.000 0.000 0.354 119 C C -1.951 173.050 174.990 0.018 0.000 1.183 119 C CA -1.332 57.694 59.018 0.013 0.000 2.150 119 C CB 1.575 29.324 27.740 0.015 0.000 2.361 119 C HN 0.595 nan 8.230 nan 0.000 0.535 120 P HA 0.385 nan 4.420 nan 0.000 0.282 120 P C -0.824 176.491 177.300 0.025 0.000 1.259 120 P CA 0.064 63.179 63.100 0.025 0.000 0.826 120 P CB 0.882 32.599 31.700 0.028 0.000 1.064 121 A N 1.038 123.874 122.820 0.027 0.000 2.296 121 A HA 0.657 4.977 4.320 -0.000 0.000 0.264 121 A C 0.824 178.422 177.584 0.024 0.000 1.097 121 A CA 0.635 52.688 52.037 0.026 0.000 0.811 121 A CB -0.994 18.023 19.000 0.027 0.000 1.072 121 A HN 0.929 nan 8.150 nan 0.000 0.495 122 G N -1.721 107.092 108.800 0.021 0.000 2.548 122 G HA2 0.026 3.986 3.960 -0.000 0.000 0.208 122 G HA3 0.026 3.986 3.960 -0.000 0.000 0.208 122 G C -0.215 174.695 174.900 0.016 0.000 1.308 122 G CA -0.076 45.035 45.100 0.019 0.000 0.924 122 G HN 1.362 nan 8.290 nan 0.000 0.540 123 L N 0.412 121.644 121.223 0.014 0.000 3.429 123 L HA 0.269 4.608 4.340 -0.000 0.000 0.311 123 L C 0.797 177.674 176.870 0.011 0.000 1.274 123 L CA -0.477 54.370 54.840 0.012 0.000 1.037 123 L CB 0.655 42.720 42.059 0.009 0.000 1.433 123 L HN 0.453 nan 8.230 nan 0.000 0.614 124 Q N 0.086 119.895 119.800 0.014 0.000 2.414 124 Q HA 0.106 4.446 4.340 -0.000 0.000 0.206 124 Q C 1.184 177.190 176.000 0.010 0.000 1.058 124 Q CA -0.290 55.522 55.803 0.014 0.000 1.025 124 Q CB 0.977 29.727 28.738 0.021 0.000 1.196 124 Q HN 0.031 nan 8.270 nan 0.000 0.586 125 L N 1.121 122.349 121.223 0.008 0.000 1.997 125 L HA -0.273 4.066 4.340 -0.000 0.000 0.216 125 L C 2.203 179.070 176.870 -0.004 0.000 1.074 125 L CA 2.086 56.927 54.840 0.001 0.000 0.763 125 L CB -0.389 41.669 42.059 -0.001 0.000 0.890 125 L HN 0.525 nan 8.230 nan 0.000 0.434 126 R N 0.111 120.610 120.500 -0.002 0.000 2.080 126 R HA -0.012 4.328 4.340 -0.000 0.000 0.236 126 R C 1.321 177.618 176.300 -0.005 0.000 1.137 126 R CA 1.123 57.218 56.100 -0.009 0.000 0.943 126 R CB -0.990 29.310 30.300 0.000 0.000 0.846 126 R HN 0.586 nan 8.270 nan 0.000 0.431 133 S N 0.333 116.036 115.700 0.004 0.000 2.496 133 S HA 0.150 4.620 4.470 -0.000 0.000 0.224 133 S C 1.056 175.661 174.600 0.010 0.000 0.996 133 S CA 0.776 58.978 58.200 0.003 0.000 0.927 133 S CB 0.220 63.419 63.200 -0.001 0.000 0.774 133 S HN 0.473 nan 8.310 nan 0.000 0.524 134 G N 0.501 109.310 108.800 0.014 0.000 2.522 134 G HA2 0.465 4.425 3.960 -0.000 0.000 0.304 134 G HA3 0.465 4.425 3.960 -0.000 0.000 0.304 134 G C -0.045 174.867 174.900 0.019 0.000 1.210 134 G CA -0.444 44.669 45.100 0.021 0.000 0.960 134 G HN 0.284 nan 8.290 nan 0.000 0.497 135 E N -0.842 119.372 120.200 0.022 0.000 2.539 135 E HA 0.128 4.478 4.350 -0.000 0.000 0.215 135 E C -0.022 176.593 176.600 0.024 0.000 0.965 135 E CA 0.239 56.650 56.400 0.018 0.000 1.019 135 E CB 0.916 30.622 29.700 0.011 0.000 1.059 135 E HN 0.570 nan 8.360 nan 0.000 0.496 136 E N 0.146 120.367 120.200 0.035 0.000 2.393 136 E HA 0.718 5.068 4.350 -0.000 0.000 0.273 136 E C -1.304 175.327 176.600 0.050 0.000 0.918 136 E CA -0.903 55.524 56.400 0.045 0.000 0.773 136 E CB 2.418 32.154 29.700 0.059 0.000 1.275 136 E HN 0.043 nan 8.360 nan 0.000 0.451 137 A N 1.614 124.466 122.820 0.054 0.000 2.539 137 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 137 A C -1.370 176.253 177.584 0.065 0.000 1.073 137 A CA -0.557 51.513 52.037 0.055 0.000 0.700 137 A CB 1.037 20.064 19.000 0.045 0.000 1.296 137 A HN 0.518 nan 8.150 nan 0.000 0.405 138 I N 2.015 122.626 120.570 0.068 0.000 2.436 138 I HA 0.314 4.483 4.170 -0.000 0.000 0.289 138 I C -0.878 175.290 176.117 0.086 0.000 1.010 138 I CA -0.445 60.902 61.300 0.078 0.000 1.098 138 I CB 1.752 39.793 38.000 0.067 0.000 1.266 138 I HN 0.507 nan 8.210 nan 0.000 0.434 139 L N 6.793 128.087 121.223 0.119 0.000 2.276 139 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 139 L C -0.439 176.524 176.870 0.154 0.000 1.061 139 L CA -0.811 54.105 54.840 0.125 0.000 0.807 139 L CB 1.249 43.386 42.059 0.132 0.000 1.177 139 L HN 0.258 nan 8.230 nan 0.000 0.429 140 V N 2.249 122.233 119.914 0.116 0.000 2.398 140 V HA 0.593 4.713 4.120 -0.000 0.000 0.286 140 V C 0.326 176.492 176.094 0.120 0.000 1.026 140 V CA -0.323 62.047 62.300 0.117 0.000 0.868 140 V CB 1.670 33.547 31.823 0.090 0.000 0.982 140 V HN 0.957 nan 8.190 nan 0.000 0.443 141 T N 1.367 116.011 114.554 0.150 0.000 2.883 141 T HA 0.549 4.899 4.350 -0.000 0.000 0.296 141 T C -0.712 174.064 174.700 0.127 0.000 1.117 141 T CA -0.907 61.274 62.100 0.135 0.000 1.006 141 T CB 1.839 70.806 68.868 0.164 0.000 1.191 141 T HN 0.529 nan 8.240 nan 0.000 0.508 142 N N 0.893 119.656 118.700 0.104 0.000 2.459 142 N HA 0.470 5.210 4.740 -0.000 0.000 0.288 142 N C -2.590 172.991 175.510 0.118 0.000 1.186 142 N CA -2.451 50.661 53.050 0.103 0.000 0.917 142 N CB 1.767 40.298 38.487 0.075 0.000 1.219 142 N HN 0.417 nan 8.380 nan 0.000 0.525 143 P HA 0.045 nan 4.420 nan 0.000 0.249 143 P C -1.220 176.141 177.300 0.102 0.000 1.686 143 P CA 0.699 63.895 63.100 0.159 0.000 0.873 143 P CB -0.091 31.768 31.700 0.266 0.000 1.828 144 E N 0.888 121.131 120.200 0.072 0.000 2.246 144 E HA 0.165 4.514 4.350 -0.000 0.000 0.266 144 E C 0.666 177.285 176.600 0.032 0.000 0.880 144 E CA -0.833 55.595 56.400 0.047 0.000 0.762 144 E CB 1.630 31.352 29.700 0.037 0.000 1.180 144 E HN -0.118 nan 8.360 nan 0.000 0.416 145 I N 3.862 124.446 120.570 0.023 0.000 2.143 145 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 145 I C 2.019 178.136 176.117 0.001 0.000 1.068 145 I CA 1.982 63.287 61.300 0.008 0.000 1.326 145 I CB -0.330 37.673 38.000 0.005 0.000 1.028 145 I HN 0.552 nan 8.210 nan 0.000 0.412 146 S N -1.181 114.523 115.700 0.006 0.000 2.370 146 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 146 S C 2.324 176.926 174.600 0.004 0.000 1.033 146 S CA 1.543 59.745 58.200 0.004 0.000 1.011 146 S CB -0.854 62.350 63.200 0.007 0.000 0.852 146 S HN 0.753 nan 8.310 nan 0.000 0.457 147 C N 1.073 120.380 119.300 0.013 0.000 2.453 147 C HA 0.068 4.528 4.460 -0.000 0.000 0.277 147 C C 2.457 177.450 174.990 0.005 0.000 1.262 147 C CA 0.709 59.737 59.018 0.017 0.000 1.718 147 C CB -1.632 26.128 27.740 0.034 0.000 2.031 147 C HN 0.644 nan 8.230 nan 0.000 0.480 148 L N 1.056 122.277 121.223 -0.005 0.000 1.989 148 L HA -0.160 4.179 4.340 -0.000 0.000 0.211 148 L C 2.933 179.764 176.870 -0.065 0.000 1.071 148 L CA 2.474 57.285 54.840 -0.047 0.000 0.749 148 L CB -1.238 40.784 42.059 -0.062 0.000 0.890 148 L HN 0.588 nan 8.230 nan 0.000 0.431 149 T N -4.110 110.416 114.554 -0.045 0.000 2.777 149 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 149 T C 1.584 176.266 174.700 -0.031 0.000 1.040 149 T CA 1.250 63.324 62.100 -0.043 0.000 1.141 149 T CB -0.405 68.445 68.868 -0.030 0.000 0.868 149 T HN 0.225 nan 8.240 nan 0.000 0.444 150 D N 1.633 122.023 120.400 -0.017 0.000 2.144 150 D HA -0.018 4.622 4.640 -0.000 0.000 0.199 150 D C 1.186 177.481 176.300 -0.009 0.000 0.984 150 D CA 1.008 55.003 54.000 -0.009 0.000 0.834 150 D CB -0.493 40.307 40.800 0.001 0.000 0.955 150 D HN 0.434 nan 8.370 nan 0.000 0.465 154 V N 2.366 122.278 119.914 -0.005 0.000 2.343 154 V HA -0.055 4.065 4.120 -0.000 0.000 0.247 154 V C 1.743 177.840 176.094 0.004 0.000 1.051 154 V CA 2.004 64.305 62.300 0.003 0.000 1.036 154 V CB -0.839 30.990 31.823 0.010 0.000 0.654 154 V HN 0.468 nan 8.190 nan 0.000 0.451 158 L N 0.725 121.953 121.223 0.008 0.000 2.201 158 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 158 L C 2.376 179.253 176.870 0.011 0.000 1.105 158 L CA 1.865 56.712 54.840 0.011 0.000 0.775 158 L CB -0.429 41.639 42.059 0.016 0.000 0.913 158 L HN 0.327 nan 8.230 nan 0.000 0.440 159 K N 1.178 121.583 120.400 0.009 0.000 2.057 159 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 159 K C 1.929 178.533 176.600 0.006 0.000 1.050 159 K CA 1.517 57.809 56.287 0.009 0.000 0.935 159 K CB -0.008 32.496 32.500 0.006 0.000 0.715 159 K HN 0.095 nan 8.250 nan 0.000 0.439 160 K N -0.436 119.967 120.400 0.004 0.000 2.283 160 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 160 K C 1.615 178.217 176.600 0.004 0.000 1.048 160 K CA 0.960 57.249 56.287 0.003 0.000 0.948 160 K CB 0.035 32.536 32.500 0.002 0.000 0.742 160 K HN 0.193 nan 8.250 nan 0.000 0.458 161 A N 0.237 123.060 122.820 0.005 0.000 2.251 161 A HA 0.250 4.570 4.320 -0.000 0.000 0.209 161 A C 1.379 178.966 177.584 0.006 0.000 1.187 161 A CA 0.721 52.761 52.037 0.005 0.000 0.823 161 A CB -0.075 18.928 19.000 0.006 0.000 0.846 161 A HN 0.370 nan 8.150 nan 0.000 0.486 162 G N -1.918 106.886 108.800 0.007 0.000 2.184 162 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.206 162 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.206 162 G C -0.156 174.750 174.900 0.010 0.000 0.995 162 G CA 0.014 45.118 45.100 0.007 0.000 0.651 162 G HN 0.300 nan 8.290 nan 0.000 0.511 163 L N 1.348 122.579 121.223 0.012 0.000 2.375 163 L HA 0.766 5.106 4.340 -0.000 0.000 0.271 163 L C 0.954 177.836 176.870 0.020 0.000 1.107 163 L CA 0.198 55.048 54.840 0.017 0.000 0.806 163 L CB 1.510 43.581 42.059 0.020 0.000 1.146 163 L HN 0.421 nan 8.230 nan 0.000 0.447 164 A N 4.082 126.916 122.820 0.023 0.000 2.302 164 A HA 0.519 4.839 4.320 -0.000 0.000 0.295 164 A C -0.285 177.321 177.584 0.036 0.000 1.235 164 A CA -0.449 51.604 52.037 0.027 0.000 0.876 164 A CB -0.283 18.733 19.000 0.026 0.000 1.133 164 A HN 0.478 nan 8.150 nan 0.000 0.533 165 I N 5.086 125.678 120.570 0.037 0.000 2.308 165 I HA 0.022 4.192 4.170 -0.000 0.000 0.293 165 I C 0.974 177.126 176.117 0.057 0.000 1.078 165 I CA -0.218 61.110 61.300 0.047 0.000 1.292 165 I CB 0.522 38.547 38.000 0.042 0.000 1.423 165 I HN 0.569 nan 8.210 nan 0.000 0.493 166 L N 5.153 126.415 121.223 0.065 0.000 2.083 166 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 166 L C 1.215 178.131 176.870 0.078 0.000 1.083 166 L CA 1.255 56.135 54.840 0.067 0.000 0.752 166 L CB -1.074 41.027 42.059 0.071 0.000 0.899 166 L HN 0.862 nan 8.230 nan 0.000 0.433 167 G N -1.543 107.320 108.800 0.105 0.000 2.350 167 G HA2 0.215 4.175 3.960 -0.000 0.000 0.276 167 G HA3 0.215 4.175 3.960 -0.000 0.000 0.276 167 G C -1.601 173.443 174.900 0.239 0.000 1.313 167 G CA -0.221 44.979 45.100 0.167 0.000 0.903 167 G HN 0.043 nan 8.290 nan 0.000 0.490 168 F N -0.870 119.081 119.950 0.002 0.000 2.620 168 F HA 0.919 5.445 4.527 -0.000 0.000 0.320 168 F C -0.849 174.946 175.800 -0.007 0.000 1.069 168 F CA -2.082 55.919 58.000 0.001 0.000 0.953 168 F CB 1.371 40.370 39.000 -0.002 0.000 1.322 168 F HN 0.491 nan 8.300 nan 0.000 0.479 169 I N 2.802 123.326 120.570 -0.077 0.000 2.406 169 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 169 I C -1.262 174.794 176.117 -0.102 0.000 0.999 169 I CA -0.945 60.231 61.300 -0.207 0.000 1.124 169 I CB 1.951 39.918 38.000 -0.054 0.000 1.289 169 I HN 0.573 nan 8.210 nan 0.000 0.441 170 L N 7.138 128.227 121.223 -0.224 0.000 2.328 170 L HA 0.367 4.707 4.340 -0.000 0.000 0.280 170 L C -0.185 176.673 176.870 -0.019 0.000 1.111 170 L CA 0.200 55.014 54.840 -0.042 0.000 0.909 170 L CB -0.237 41.750 42.059 -0.120 0.000 1.277 170 L HN 0.518 nan 8.230 nan 0.000 0.433 171 N N 2.825 121.550 118.700 0.042 0.000 2.495 171 N HA 0.432 5.172 4.740 -0.000 0.000 0.280 171 N C -0.064 175.498 175.510 0.086 0.000 1.168 171 N CA -0.290 52.785 53.050 0.043 0.000 0.978 171 N CB 0.791 39.315 38.487 0.062 0.000 1.191 171 N HN 0.387 nan 8.380 nan 0.000 0.497 172 R N -0.153 120.390 120.500 0.072 0.000 3.656 172 R HA -0.254 4.085 4.340 -0.000 0.000 0.297 172 R C -1.013 175.337 176.300 0.084 0.000 1.166 172 R CA 0.317 56.456 56.100 0.066 0.000 0.799 172 R CB -2.742 27.594 30.300 0.059 0.000 1.285 172 R HN 0.617 nan 8.270 nan 0.000 0.477 173 Y N 1.084 121.372 120.300 -0.021 0.000 2.377 173 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 173 Y C 1.491 177.381 175.900 -0.017 0.000 1.108 173 Y CA 1.243 59.333 58.100 -0.018 0.000 1.308 173 Y CB 0.848 39.288 38.460 -0.032 0.000 1.216 173 Y HN 0.430 nan 8.280 nan 0.000 0.518 174 G N 4.815 113.142 108.800 -0.788 0.000 2.141 174 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.231 174 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.231 174 G C 1.201 175.948 174.900 -0.255 0.000 0.984 174 G CA 0.374 45.143 45.100 -0.551 0.000 0.660 174 G HN 0.724 nan 8.290 nan 0.000 0.525 175 R N 0.093 120.479 120.500 -0.191 0.000 2.100 175 R HA 0.334 4.673 4.340 -0.000 0.000 0.220 175 R C 1.194 177.442 176.300 -0.087 0.000 1.091 175 R CA 1.545 57.587 56.100 -0.096 0.000 0.986 175 R CB 0.017 30.287 30.300 -0.050 0.000 0.888 175 R HN 0.592 nan 8.270 nan 0.000 0.444 176 S N -1.050 114.587 115.700 -0.105 0.000 2.564 176 S HA 0.175 4.645 4.470 -0.000 0.000 0.274 176 S C -0.269 174.275 174.600 -0.092 0.000 1.124 176 S CA -0.753 57.402 58.200 -0.075 0.000 0.869 176 S CB 1.929 65.104 63.200 -0.041 0.000 1.105 176 S HN 0.138 nan 8.310 nan 0.000 0.472 177 E N 0.942 121.104 120.200 -0.064 0.000 2.482 177 E HA 0.154 4.504 4.350 -0.000 0.000 0.196 177 E C 1.481 178.064 176.600 -0.029 0.000 1.047 177 E CA 0.382 56.749 56.400 -0.055 0.000 0.869 177 E CB 0.025 29.702 29.700 -0.037 0.000 0.836 177 E HN 0.477 nan 8.360 nan 0.000 0.520 178 R N 0.824 121.311 120.500 -0.021 0.000 2.310 178 R HA 0.062 4.402 4.340 -0.000 0.000 0.202 178 R C -0.687 175.624 176.300 0.018 0.000 0.933 178 R CA -0.012 56.088 56.100 0.001 0.000 1.054 178 R CB -0.292 30.009 30.300 0.001 0.000 0.985 178 R HN -0.075 nan 8.270 nan 0.000 0.489 179 D N 0.773 121.176 120.400 0.005 0.000 2.417 179 D HA 0.015 4.655 4.640 -0.000 0.000 0.250 179 D C 0.097 176.485 176.300 0.148 0.000 1.166 179 D CA 0.200 54.235 54.000 0.059 0.000 0.881 179 D CB 0.667 41.445 40.800 -0.036 0.000 1.164 179 D HN 0.177 nan 8.370 nan 0.000 0.467 180 I N 4.571 125.236 120.570 0.160 0.000 2.598 180 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 180 I C -1.856 174.385 176.117 0.207 0.000 1.140 180 I CA -1.407 59.978 61.300 0.143 0.000 1.420 180 I CB 0.298 38.356 38.000 0.096 0.000 1.387 180 I HN 0.065 nan 8.210 nan 0.000 0.553 181 P HA 0.103 nan 4.420 nan 0.000 0.272 181 P C -2.008 175.271 177.300 -0.035 0.000 1.230 181 P CA -1.012 62.147 63.100 0.098 0.000 0.788 181 P CB 0.123 31.878 31.700 0.092 0.000 0.949 182 P HA -0.278 nan 4.420 nan 0.000 0.216 182 P C 1.438 178.728 177.300 -0.016 0.000 1.167 182 P CA 1.683 64.691 63.100 -0.154 0.000 0.914 182 P CB -0.061 31.499 31.700 -0.234 0.000 0.793 183 E N -0.537 119.653 120.200 -0.017 0.000 2.070 183 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 183 E C 1.937 178.554 176.600 0.029 0.000 1.004 183 E CA 1.613 58.020 56.400 0.012 0.000 0.805 183 E CB -0.775 28.928 29.700 0.004 0.000 0.744 183 E HN 0.103 nan 8.360 nan 0.000 0.451 184 A N 0.822 123.658 122.820 0.027 0.000 1.972 184 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 184 A C 2.376 179.976 177.584 0.028 0.000 1.169 184 A CA 1.749 53.801 52.037 0.026 0.000 0.635 184 A CB -0.739 18.279 19.000 0.030 0.000 0.810 184 A HN 0.448 nan 8.150 nan 0.000 0.446 185 A N -0.908 121.946 122.820 0.057 0.000 1.929 185 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 185 A C 2.122 179.744 177.584 0.064 0.000 1.176 185 A CA 1.900 53.982 52.037 0.074 0.000 0.628 185 A CB -0.415 18.699 19.000 0.190 0.000 0.816 185 A HN 0.528 nan 8.150 nan 0.000 0.444 186 Q N 0.430 120.331 119.800 0.168 0.000 2.167 186 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 186 Q C 1.139 177.159 176.000 0.033 0.000 0.970 186 Q CA 1.986 57.897 55.803 0.180 0.000 0.855 186 Q CB -0.286 28.552 28.738 0.168 0.000 0.911 186 Q HN 0.600 nan 8.270 nan 0.000 0.438 187 D N -0.552 119.855 120.400 0.012 0.000 2.097 187 D HA -0.062 4.577 4.640 -0.000 0.000 0.197 187 D C 0.571 176.845 176.300 -0.043 0.000 0.984 187 D CA 0.647 54.641 54.000 -0.010 0.000 0.826 187 D CB -0.206 40.593 40.800 -0.003 0.000 0.973 187 D HN 0.122 nan 8.370 nan 0.000 0.460 191 V N -3.338 116.573 119.914 -0.005 0.000 2.960 191 V HA 0.891 5.010 4.120 -0.000 0.000 0.315 191 V C -2.738 173.474 176.094 0.196 0.000 1.087 191 V CA -2.487 59.862 62.300 0.081 0.000 0.982 191 V CB 1.460 33.339 31.823 0.093 0.000 1.039 191 V HN -0.187 nan 8.190 nan 0.000 0.437 192 P HA 0.203 nan 4.420 nan 0.000 0.268 192 P C -0.435 176.988 177.300 0.205 0.000 1.205 192 P CA -0.108 63.091 63.100 0.165 0.000 0.771 192 P CB 0.371 32.117 31.700 0.077 0.000 0.858 193 L N 4.348 125.605 121.223 0.057 0.000 2.361 193 L HA 0.133 4.473 4.340 -0.000 0.000 0.278 193 L C 0.977 177.658 176.870 -0.315 0.000 1.113 193 L CA -0.137 54.421 54.840 -0.470 0.000 0.849 193 L CB 0.243 42.071 42.059 -0.385 0.000 1.155 193 L HN 0.435 nan 8.230 nan 0.000 0.452 194 L N 5.249 126.256 121.223 -0.361 0.000 2.354 194 L HA 0.369 4.709 4.340 -0.000 0.000 0.212 194 L C 0.505 177.250 176.870 -0.208 0.000 1.091 194 L CA 0.217 54.942 54.840 -0.193 0.000 0.828 194 L CB -0.004 41.986 42.059 -0.114 0.000 0.973 194 L HN 0.746 nan 8.230 nan 0.000 0.461 195 A N -0.782 121.855 122.820 -0.305 0.000 2.581 195 A HA 0.550 4.870 4.320 -0.000 0.000 0.294 195 A C -1.553 175.846 177.584 -0.308 0.000 1.035 195 A CA -0.464 51.415 52.037 -0.263 0.000 0.684 195 A CB 1.034 19.909 19.000 -0.209 0.000 1.282 195 A HN -0.250 nan 8.150 nan 0.000 0.417 196 V N 2.031 121.786 119.914 -0.263 0.000 2.350 196 V HA 0.469 4.589 4.120 -0.000 0.000 0.285 196 V C -0.465 175.509 176.094 -0.201 0.000 1.014 196 V CA -0.076 62.076 62.300 -0.248 0.000 0.831 196 V CB 1.012 32.666 31.823 -0.282 0.000 1.000 196 V HN 0.623 nan 8.190 nan 0.000 0.433 197 I N 7.749 128.205 120.570 -0.191 0.000 2.330 197 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 197 I C -2.384 173.690 176.117 -0.072 0.000 1.001 197 I CA -2.013 59.141 61.300 -0.243 0.000 1.193 197 I CB 2.296 40.029 38.000 -0.445 0.000 1.345 197 I HN 0.412 nan 8.210 nan 0.000 0.461 198 P HA 0.070 nan 4.420 nan 0.000 0.274 198 P C -0.654 176.652 177.300 0.009 0.000 1.237 198 P CA -0.445 62.675 63.100 0.033 0.000 0.793 198 P CB 0.571 32.283 31.700 0.020 0.000 0.977 199 E N 1.668 121.871 120.200 0.005 0.000 2.366 199 E HA 0.133 4.483 4.350 -0.000 0.000 0.266 199 E C -0.849 175.754 176.600 0.006 0.000 1.015 199 E CA 0.645 57.048 56.400 0.004 0.000 0.906 199 E CB -0.255 29.434 29.700 -0.019 0.000 0.979 199 E HN 0.193 nan 8.360 nan 0.000 0.443 200 D N 4.943 125.358 120.400 0.025 0.000 2.763 200 D HA 0.255 4.895 4.640 -0.000 0.000 0.235 200 D C -2.236 174.093 176.300 0.050 0.000 1.334 200 D CA -2.055 51.965 54.000 0.032 0.000 0.950 200 D CB 1.805 42.627 40.800 0.037 0.000 1.433 200 D HN 0.185 nan 8.370 nan 0.000 0.580 201 P HA -0.139 nan 4.420 nan 0.000 0.218 201 P C 1.556 178.905 177.300 0.080 0.000 1.146 201 P CA 0.570 63.700 63.100 0.050 0.000 0.813 201 P CB 0.521 32.245 31.700 0.039 0.000 0.778 202 V N -0.577 119.394 119.914 0.094 0.000 2.343 202 V HA -0.241 3.878 4.120 -0.000 0.000 0.247 202 V C 2.264 178.463 176.094 0.174 0.000 1.051 202 V CA 1.603 63.994 62.300 0.151 0.000 1.036 202 V CB -0.960 30.935 31.823 0.119 0.000 0.654 202 V HN 0.097 nan 8.190 nan 0.000 0.451 203 I N -0.280 120.372 120.570 0.137 0.000 2.226 203 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 203 I C 2.709 178.868 176.117 0.070 0.000 1.100 203 I CA 1.515 62.895 61.300 0.134 0.000 1.374 203 I CB -0.329 37.776 38.000 0.175 0.000 1.057 203 I HN 0.229 nan 8.210 nan 0.000 0.413 204 R N 1.396 121.932 120.500 0.060 0.000 2.092 204 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 204 R C 1.957 178.256 176.300 -0.001 0.000 1.119 204 R CA 1.598 57.714 56.100 0.026 0.000 0.970 204 R CB -0.348 29.970 30.300 0.030 0.000 0.864 204 R HN 0.377 nan 8.270 nan 0.000 0.440 205 E N -1.185 119.034 120.200 0.031 0.000 2.077 205 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 205 E C 1.892 178.349 176.600 -0.239 0.000 0.989 205 E CA 1.181 57.578 56.400 -0.006 0.000 0.800 205 E CB -0.333 29.491 29.700 0.207 0.000 0.746 205 E HN 0.573 nan 8.360 nan 0.000 0.452 206 G N 0.706 109.369 108.800 -0.227 0.000 2.446 206 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.217 206 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.217 206 G C 1.648 176.394 174.900 -0.257 0.000 1.168 206 G CA 1.453 46.322 45.100 -0.386 0.000 0.771 206 G HN 0.192 nan 8.290 nan 0.000 0.551 207 T N 1.478 115.947 114.554 -0.141 0.000 2.635 207 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 207 T C 2.407 177.043 174.700 -0.108 0.000 1.040 207 T CA 1.248 63.286 62.100 -0.104 0.000 1.156 207 T CB -0.304 68.529 68.868 -0.058 0.000 0.863 207 T HN 0.157 nan 8.240 nan 0.000 0.430 208 L N 0.710 121.868 121.223 -0.108 0.000 2.131 208 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 208 L C 2.590 179.390 176.870 -0.117 0.000 1.092 208 L CA 1.019 55.804 54.840 -0.091 0.000 0.759 208 L CB -0.447 41.573 42.059 -0.064 0.000 0.903 208 L HN 0.191 nan 8.230 nan 0.000 0.435 209 E N 0.056 120.134 120.200 -0.203 0.000 2.481 209 E HA 0.023 4.372 4.350 -0.000 0.000 0.195 209 E C 1.529 178.044 176.600 -0.141 0.000 1.047 209 E CA 0.760 57.035 56.400 -0.209 0.000 0.867 209 E CB 0.195 29.644 29.700 -0.420 0.000 0.858 209 E HN 0.472 nan 8.360 nan 0.000 0.513 210 G N 1.678 110.406 108.800 -0.119 0.000 2.147 210 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 210 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 210 G C 0.241 175.160 174.900 0.032 0.000 1.005 210 G CA 0.378 45.452 45.100 -0.043 0.000 0.713 210 G HN 0.271 nan 8.290 nan 0.000 0.515 211 I N 0.546 121.085 120.570 -0.053 0.000 2.503 211 I HA 0.276 4.446 4.170 -0.000 0.000 0.282 211 I C -2.483 173.574 176.117 -0.100 0.000 1.059 211 I CA -2.428 58.915 61.300 0.072 0.000 1.081 211 I CB 2.508 40.569 38.000 0.102 0.000 1.210 211 I HN -0.189 nan 8.210 nan 0.000 0.450 212 P HA 0.011 nan 4.420 nan 0.000 0.265 212 P C 0.799 178.058 177.300 -0.068 0.000 1.193 212 P CA 0.166 63.130 63.100 -0.226 0.000 0.765 212 P CB 0.976 32.429 31.700 -0.412 0.000 0.823 213 A N 3.769 126.595 122.820 0.009 0.000 1.929 213 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 213 A C 2.167 179.824 177.584 0.121 0.000 1.211 213 A CA 2.534 54.669 52.037 0.163 0.000 0.657 213 A CB -1.883 17.228 19.000 0.184 0.000 0.827 213 A HN 0.424 nan 8.150 nan 0.000 0.462 214 V N -0.392 119.537 119.914 0.025 0.000 2.278 214 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 214 V C 2.567 178.675 176.094 0.024 0.000 1.062 214 V CA 2.772 65.081 62.300 0.014 0.000 1.038 214 V CB -0.526 31.254 31.823 -0.072 0.000 0.646 214 V HN 0.772 nan 8.190 nan 0.000 0.447 215 K N -2.064 118.351 120.400 0.024 0.000 2.308 215 K HA -0.024 4.295 4.320 -0.000 0.000 0.197 215 K C 2.092 178.794 176.600 0.168 0.000 1.049 215 K CA 0.338 56.684 56.287 0.097 0.000 0.991 215 K CB -0.118 32.479 32.500 0.163 0.000 0.836 215 K HN 0.528 nan 8.250 nan 0.000 0.500 216 Y N 1.235 121.557 120.300 0.036 0.000 2.070 216 Y HA -0.153 4.397 4.550 -0.000 0.000 0.280 216 Y C -0.024 175.896 175.900 0.033 0.000 1.148 216 Y CA 1.288 59.414 58.100 0.043 0.000 1.125 216 Y CB 0.439 38.916 38.460 0.028 0.000 0.975 216 Y HN -0.199 nan 8.280 nan 0.000 0.492 217 K N 0.016 120.365 120.400 -0.086 0.000 2.687 217 K HA 0.207 4.527 4.320 -0.000 0.000 0.197 217 K C -2.446 174.133 176.600 -0.034 0.000 1.049 217 K CA -1.632 54.553 56.287 -0.170 0.000 1.030 217 K CB 1.581 33.926 32.500 -0.258 0.000 1.261 217 K HN 0.062 nan 8.250 nan 0.000 0.565 218 P HA -0.209 nan 4.420 nan 0.000 0.218 218 P C 0.567 177.869 177.300 0.004 0.000 1.146 218 P CA 1.229 64.334 63.100 0.008 0.000 0.813 218 P CB 0.376 32.081 31.700 0.008 0.000 0.778 219 E N -0.610 119.583 120.200 -0.012 0.000 2.447 219 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 219 E C 0.972 177.568 176.600 -0.007 0.000 1.028 219 E CA 0.253 56.647 56.400 -0.010 0.000 0.876 219 E CB -0.428 29.261 29.700 -0.018 0.000 0.885 219 E HN 0.337 nan 8.360 nan 0.000 0.500 220 S N 0.724 116.421 115.700 -0.005 0.000 2.587 220 S HA 0.116 4.586 4.470 -0.000 0.000 0.260 220 S C 1.028 175.635 174.600 0.012 0.000 1.353 220 S CA -0.289 57.914 58.200 0.004 0.000 0.995 220 S CB 1.198 64.408 63.200 0.017 0.000 0.912 220 S HN -0.042 nan 8.310 nan 0.000 0.568 221 K N 0.650 121.055 120.400 0.008 0.000 2.296 221 K HA 0.047 4.367 4.320 -0.000 0.000 0.200 221 K C 2.217 178.810 176.600 -0.011 0.000 1.048 221 K CA 0.787 57.071 56.287 -0.005 0.000 0.966 221 K CB -0.610 31.884 32.500 -0.010 0.000 0.754 221 K HN 0.786 nan 8.250 nan 0.000 0.466 222 G N 1.516 110.330 108.800 0.023 0.000 2.394 222 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.214 222 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.214 222 G C 1.641 176.612 174.900 0.118 0.000 1.176 222 G CA 0.834 45.960 45.100 0.044 0.000 0.786 222 G HN 0.307 nan 8.290 nan 0.000 0.533 223 A N 0.064 122.966 122.820 0.137 0.000 1.877 223 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 223 A C 2.360 180.009 177.584 0.109 0.000 1.186 223 A CA 2.211 54.343 52.037 0.159 0.000 0.620 223 A CB -0.511 18.544 19.000 0.093 0.000 0.822 223 A HN 0.320 nan 8.150 nan 0.000 0.443 224 Q N -0.324 119.502 119.800 0.043 0.000 2.096 224 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 224 Q C 2.241 178.231 176.000 -0.016 0.000 0.982 224 Q CA 1.963 57.773 55.803 0.012 0.000 0.850 224 Q CB -0.735 28.000 28.738 -0.004 0.000 0.901 224 Q HN 0.636 nan 8.270 nan 0.000 0.422 225 A N -0.961 121.817 122.820 -0.070 0.000 1.902 225 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 225 A C 1.811 179.288 177.584 -0.179 0.000 1.181 225 A CA 1.274 53.210 52.037 -0.169 0.000 0.623 225 A CB -0.747 18.081 19.000 -0.288 0.000 0.818 225 A HN 0.377 nan 8.150 nan 0.000 0.443 226 F N -0.105 119.820 119.950 -0.040 0.000 2.259 226 F HA -0.003 4.523 4.527 -0.000 0.000 0.298 226 F C 2.075 177.839 175.800 -0.060 0.000 1.088 226 F CA 0.684 58.651 58.000 -0.054 0.000 1.358 226 F CB -0.343 38.623 39.000 -0.057 0.000 1.040 226 F HN 0.121 nan 8.300 nan 0.000 0.505 227 I N -0.247 120.397 120.570 0.123 0.000 2.252 227 I HA -0.297 3.872 4.170 -0.000 0.000 0.245 227 I C 2.182 178.311 176.117 0.019 0.000 1.102 227 I CA 1.316 62.648 61.300 0.052 0.000 1.385 227 I CB -0.383 37.637 38.000 0.034 0.000 1.064 227 I HN 0.048 nan 8.210 nan 0.000 0.414 228 K N 0.414 120.814 120.400 -0.000 0.000 2.057 228 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 228 K C 2.062 178.648 176.600 -0.023 0.000 1.049 228 K CA 1.286 57.560 56.287 -0.021 0.000 0.931 228 K CB -0.312 32.162 32.500 -0.043 0.000 0.714 228 K HN 0.137 nan 8.250 nan 0.000 0.440 229 L N 1.060 122.270 121.223 -0.022 0.000 2.046 229 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 229 L C 2.193 179.059 176.870 -0.008 0.000 1.077 229 L CA 1.850 56.680 54.840 -0.017 0.000 0.747 229 L CB -0.628 41.438 42.059 0.011 0.000 0.896 229 L HN 0.128 nan 8.230 nan 0.000 0.432 230 A N -0.829 121.990 122.820 -0.001 0.000 1.902 230 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 230 A C 2.164 179.722 177.584 -0.042 0.000 1.181 230 A CA 1.635 53.642 52.037 -0.050 0.000 0.623 230 A CB -0.609 18.358 19.000 -0.056 0.000 0.818 230 A HN 0.547 nan 8.150 nan 0.000 0.443 231 E N 0.127 120.317 120.200 -0.016 0.000 2.058 231 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 231 E C 1.959 178.562 176.600 0.006 0.000 0.997 231 E CA 1.499 57.898 56.400 -0.002 0.000 0.801 231 E CB -0.356 29.343 29.700 -0.001 0.000 0.746 231 E HN 0.777 nan 8.360 nan 0.000 0.450 232 E N 0.252 120.450 120.200 -0.002 0.000 2.031 232 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 232 E C 2.307 178.922 176.600 0.024 0.000 0.994 232 E CA 1.089 57.492 56.400 0.005 0.000 0.800 232 E CB -0.047 29.645 29.700 -0.013 0.000 0.752 232 E HN 0.003 nan 8.360 nan 0.000 0.447 233 V N 1.926 121.849 119.914 0.015 0.000 2.282 233 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 233 V C 1.334 177.498 176.094 0.117 0.000 1.057 233 V CA 1.530 63.857 62.300 0.045 0.000 1.032 233 V CB -0.392 31.424 31.823 -0.012 0.000 0.645 233 V HN 0.310 nan 8.190 nan 0.000 0.447 234 D N 0.410 120.859 120.400 0.081 0.000 2.542 234 D HA -0.023 4.617 4.640 -0.000 0.000 0.242 234 D C 0.956 177.355 176.300 0.164 0.000 1.207 234 D CA 0.252 54.372 54.000 0.199 0.000 1.172 234 D CB 0.209 41.074 40.800 0.108 0.000 1.126 234 D HN 0.218 nan 8.370 nan 0.000 0.500 235 K N 1.447 121.947 120.400 0.167 0.000 2.450 235 K HA 0.124 4.444 4.320 -0.000 0.000 0.206 235 K C 0.314 176.962 176.600 0.081 0.000 1.148 235 K CA -0.229 56.118 56.287 0.099 0.000 1.014 235 K CB 0.668 33.210 32.500 0.071 0.000 0.966 235 K HN 0.209 nan 8.250 nan 0.000 0.566 236 L N 0.967 122.245 121.223 0.092 0.000 2.589 236 L HA 0.427 4.767 4.340 -0.000 0.000 0.244 236 L C 0.129 176.985 176.870 -0.023 0.000 1.159 236 L CA -0.066 54.783 54.840 0.016 0.000 1.074 236 L CB 0.547 42.592 42.059 -0.023 0.000 1.391 236 L HN 0.142 nan 8.230 nan 0.000 0.423 237 A N 0.395 123.230 122.820 0.025 0.000 2.679 237 A HA 0.484 4.804 4.320 -0.000 0.000 0.168 237 A C 1.513 179.118 177.584 0.036 0.000 1.561 237 A CA 0.513 52.567 52.037 0.028 0.000 1.139 237 A CB -0.518 18.552 19.000 0.117 0.000 1.395 237 A HN 0.805 nan 8.150 nan 0.000 0.483 238 G N 2.124 110.946 108.800 0.037 0.000 4.674 238 G HA2 -0.513 3.447 3.960 -0.000 0.000 0.322 238 G HA3 -0.513 3.447 3.960 -0.000 0.000 0.322 238 G C 1.545 176.465 174.900 0.033 0.000 1.649 238 G CA 2.197 47.315 45.100 0.030 0.000 1.604 238 G HN 1.599 nan 8.290 nan 0.000 0.855 239 I N -1.409 119.180 120.570 0.031 0.000 2.462 239 I HA -0.118 4.052 4.170 -0.000 0.000 0.259 239 I C 1.129 177.268 176.117 0.036 0.000 1.156 239 I CA 2.300 63.618 61.300 0.030 0.000 1.417 239 I CB -0.539 37.478 38.000 0.028 0.000 1.088 239 I HN 0.266 nan 8.210 nan 0.000 0.442 240 K N 0.814 121.243 120.400 0.048 0.000 3.156 240 K HA -0.163 4.157 4.320 -0.000 0.000 0.266 240 K C 0.087 176.714 176.600 0.044 0.000 0.966 240 K CA 0.976 57.293 56.287 0.049 0.000 0.719 240 K CB -2.050 30.473 32.500 0.038 0.000 1.333 240 K HN 0.770 nan 8.250 nan 0.000 0.468 241 A N 0.062 122.912 122.820 0.050 0.000 2.350 241 A HA 0.727 5.047 4.320 -0.000 0.000 0.318 241 A C 0.807 178.421 177.584 0.049 0.000 1.132 241 A CA -0.208 51.855 52.037 0.043 0.000 0.811 241 A CB 1.471 20.492 19.000 0.036 0.000 1.313 241 A HN 0.238 nan 8.150 nan 0.000 0.454 242 K N -0.372 120.052 120.400 0.041 0.000 2.600 242 K HA 0.412 4.732 4.320 -0.000 0.000 0.210 242 K C -0.362 176.257 176.600 0.033 0.000 1.650 242 K CA 0.226 56.537 56.287 0.041 0.000 1.024 242 K CB 0.490 33.014 32.500 0.039 0.000 1.370 242 K HN 0.741 nan 8.250 nan 0.000 0.619 243 I N 0.000 120.587 120.570 0.029 0.000 2.984 243 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 243 I CA 0.000 61.314 61.300 0.023 0.000 1.566 243 I CB 0.000 38.012 38.000 0.020 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494