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 1aoe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 L N 6.430 127.655 121.223 0.003 0.000 2.275 2 L HA 0.573 4.930 4.340 0.029 0.000 0.288 2 L C -0.183 176.691 176.870 0.006 0.000 1.046 2 L CA 0.379 55.221 54.840 0.005 0.000 0.805 2 L CB 0.909 42.969 42.059 0.003 0.000 1.193 2 L HN 0.755 nan 8.230 nan 0.000 0.426 3 K N 3.835 124.241 120.400 0.009 0.000 3.540 3 K HA -0.152 4.185 4.320 0.029 0.000 0.274 3 K C -2.179 174.430 176.600 0.014 0.000 0.890 3 K CA 0.469 56.764 56.287 0.012 0.000 0.701 3 K CB -1.830 30.677 32.500 0.011 0.000 1.523 3 K HN 0.623 nan 8.250 nan 0.000 0.450 4 P HA 0.081 nan 4.420 nan 0.000 0.272 4 P C -0.077 177.238 177.300 0.025 0.000 1.223 4 P CA -0.280 62.826 63.100 0.010 0.000 0.784 4 P CB 0.596 32.295 31.700 -0.001 0.000 0.923 5 N N 0.589 119.309 118.700 0.034 0.000 2.497 5 N HA 0.194 4.952 4.740 0.029 0.000 0.271 5 N C -0.284 175.259 175.510 0.055 0.000 1.142 5 N CA -0.069 53.029 53.050 0.078 0.000 0.965 5 N CB 0.585 39.151 38.487 0.132 0.000 1.077 5 N HN 0.151 nan 8.380 nan 0.000 0.462 6 V N 0.767 120.731 119.914 0.085 0.000 2.715 6 V HA 0.752 4.889 4.120 0.029 0.000 0.310 6 V C 0.084 176.241 176.094 0.104 0.000 1.054 6 V CA -0.950 61.377 62.300 0.045 0.000 0.928 6 V CB 1.685 33.544 31.823 0.060 0.000 1.007 6 V HN 0.764 nan 8.190 nan 0.000 0.437 7 A N 4.399 127.233 122.820 0.024 0.000 2.355 7 A HA 0.870 5.207 4.320 0.029 0.000 0.324 7 A C -0.802 176.904 177.584 0.203 0.000 1.117 7 A CA -0.624 51.492 52.037 0.132 0.000 0.785 7 A CB 0.918 19.968 19.000 0.083 0.000 1.254 7 A HN 0.751 nan 8.150 nan 0.000 0.453 8 I N 2.109 122.798 120.570 0.198 0.000 2.353 8 I HA 0.390 4.578 4.170 0.029 0.000 0.293 8 I C -0.394 175.898 176.117 0.293 0.000 0.992 8 I CA -0.182 61.270 61.300 0.253 0.000 1.268 8 I CB 1.277 39.348 38.000 0.118 0.000 1.387 8 I HN 0.632 nan 8.210 nan 0.000 0.478 9 I N 7.650 128.469 120.570 0.416 0.000 2.498 9 I HA 0.679 4.866 4.170 0.029 0.000 0.290 9 I C -1.477 174.836 176.117 0.327 0.000 1.032 9 I CA -0.465 61.055 61.300 0.367 0.000 1.073 9 I CB 1.693 39.943 38.000 0.417 0.000 1.251 9 I HN 0.386 nan 8.210 nan 0.000 0.426 10 V N 6.381 126.401 119.914 0.176 0.000 3.204 10 V HA 0.865 5.002 4.120 0.029 0.000 0.298 10 V C -1.391 174.743 176.094 0.065 0.000 1.328 10 V CA -0.214 62.118 62.300 0.055 0.000 1.035 10 V CB 2.237 33.834 31.823 -0.376 0.000 1.095 10 V HN 0.880 nan 8.190 nan 0.000 0.442 11 A N 3.838 126.702 122.820 0.074 0.000 2.318 11 A HA 1.026 5.364 4.320 0.029 0.000 0.317 11 A C -0.267 177.367 177.584 0.084 0.000 1.159 11 A CA 0.097 52.169 52.037 0.058 0.000 0.799 11 A CB 1.286 20.351 19.000 0.107 0.000 1.194 11 A HN 2.159 nan 8.150 nan 0.000 0.479 12 A N 1.839 124.626 122.820 -0.054 0.000 2.475 12 A HA 0.685 5.022 4.320 0.029 0.000 0.301 12 A C -1.254 176.253 177.584 -0.129 0.000 1.059 12 A CA -0.530 51.494 52.037 -0.022 0.000 0.710 12 A CB 1.190 20.133 19.000 -0.096 0.000 1.288 12 A HN 1.485 nan 8.150 nan 0.000 0.408 13 L N 1.767 122.965 121.223 -0.042 0.000 2.281 13 L HA 0.390 4.747 4.340 0.029 0.000 0.285 13 L C 0.208 177.101 176.870 0.038 0.000 1.074 13 L CA 0.131 54.944 54.840 -0.045 0.000 0.817 13 L CB 0.344 42.453 42.059 0.084 0.000 1.168 13 L HN 0.652 nan 8.230 nan 0.000 0.434 14 K N 6.583 126.997 120.400 0.024 0.000 2.202 14 K HA 0.290 4.627 4.320 0.029 0.000 0.264 14 K C -1.742 174.898 176.600 0.067 0.000 1.010 14 K CA -1.256 55.058 56.287 0.045 0.000 0.940 14 K CB 0.715 33.239 32.500 0.040 0.000 0.983 14 K HN 0.487 nan 8.250 nan 0.000 0.475 15 P HA 0.071 nan 4.420 nan 0.000 0.252 15 P C 0.464 177.790 177.300 0.043 0.000 1.218 15 P CA 0.344 63.471 63.100 0.046 0.000 0.807 15 P CB 0.396 32.118 31.700 0.036 0.000 1.072 16 A N 0.537 123.402 122.820 0.075 0.000 2.167 16 A HA 0.129 4.466 4.320 0.029 0.000 0.214 16 A C 1.102 178.779 177.584 0.155 0.000 1.151 16 A CA 0.217 52.303 52.037 0.082 0.000 0.735 16 A CB -1.057 18.016 19.000 0.122 0.000 0.802 16 A HN 0.154 nan 8.150 nan 0.000 0.467 17 L N -1.754 119.542 121.223 0.122 0.000 3.533 17 L HA -0.177 4.180 4.340 0.029 0.000 0.477 17 L C 0.773 177.728 176.870 0.142 0.000 1.306 17 L CA -0.261 54.611 54.840 0.054 0.000 0.850 17 L CB -2.404 39.599 42.059 -0.094 0.000 1.654 17 L HN 0.434 nan 8.230 nan 0.000 0.863 18 G N 0.785 109.695 108.800 0.183 0.000 2.432 18 G HA2 0.506 4.484 3.960 0.029 0.000 0.257 18 G HA3 0.506 4.484 3.960 0.029 0.000 0.257 18 G C 0.844 175.723 174.900 -0.034 0.000 1.238 18 G CA 0.108 45.136 45.100 -0.120 0.000 0.838 18 G HN 0.668 nan 8.290 nan 0.000 0.547 19 I N -0.436 120.021 120.570 -0.189 0.000 4.557 19 I HA 0.566 4.754 4.170 0.029 0.000 0.333 19 I C 0.577 176.516 176.117 -0.296 0.000 1.332 19 I CA -0.189 61.044 61.300 -0.111 0.000 1.240 19 I CB 0.838 38.806 38.000 -0.053 0.000 1.312 19 I HN 0.643 nan 8.210 nan 0.000 0.457 20 G N 0.400 108.994 108.800 -0.343 0.000 2.576 20 G HA2 0.506 4.483 3.960 0.029 0.000 0.290 20 G HA3 0.506 4.483 3.960 0.029 0.000 0.290 20 G C -2.608 172.181 174.900 -0.186 0.000 1.442 20 G CA -0.517 44.396 45.100 -0.311 0.000 0.792 20 G HN 0.062 nan 8.290 nan 0.000 0.491 21 Y N 0.262 120.386 120.300 -0.294 0.000 2.323 21 Y HA 0.464 5.031 4.550 0.029 0.000 0.322 21 Y C 0.405 176.206 175.900 -0.165 0.000 1.133 21 Y CA 0.305 58.276 58.100 -0.214 0.000 1.093 21 Y CB 1.197 39.537 38.460 -0.199 0.000 1.203 21 Y HN 1.734 nan 8.280 nan 0.000 0.427 22 K N 3.062 123.092 120.400 -0.618 0.000 3.311 22 K HA 0.003 4.340 4.320 0.029 0.000 0.270 22 K C 1.287 177.733 176.600 -0.256 0.000 0.927 22 K CA 1.775 57.779 56.287 -0.472 0.000 0.706 22 K CB -2.547 29.571 32.500 -0.636 0.000 1.418 22 K HN 2.551 nan 8.250 nan 0.000 0.459 23 G N -1.931 106.748 108.800 -0.201 0.000 2.184 23 G HA2 -0.165 3.812 3.960 0.029 0.000 0.264 23 G HA3 -0.165 3.812 3.960 0.029 0.000 0.264 23 G C 0.175 174.990 174.900 -0.142 0.000 0.975 23 G CA 1.330 46.342 45.100 -0.148 0.000 0.642 23 G HN 2.123 nan 8.290 nan 0.000 0.536 24 K N -0.622 119.682 120.400 -0.159 0.000 2.352 24 K HA 0.865 5.202 4.320 0.029 0.000 0.240 24 K C 0.002 176.446 176.600 -0.261 0.000 1.017 24 K CA -1.415 54.768 56.287 -0.172 0.000 0.851 24 K CB 0.736 33.157 32.500 -0.131 0.000 1.261 24 K HN 0.093 nan 8.250 nan 0.000 0.451 25 M N 1.518 120.909 119.600 -0.348 0.000 2.235 25 M HA 0.240 4.738 4.480 0.029 0.000 0.351 25 M C -1.653 174.222 176.300 -0.709 0.000 1.178 25 M CA -1.828 53.080 55.300 -0.653 0.000 1.143 25 M CB 0.981 33.138 32.600 -0.738 0.000 1.530 25 M HN 0.490 nan 8.290 nan 0.000 0.461 26 P HA 0.024 nan 4.420 nan 0.000 0.245 26 P C -1.534 175.557 177.300 -0.349 0.000 1.212 26 P CA 0.612 63.353 63.100 -0.598 0.000 0.774 26 P CB -0.162 31.228 31.700 -0.516 0.000 0.999 27 W N -1.927 119.262 121.300 -0.185 0.000 3.025 27 W HA 0.580 5.257 4.660 0.029 0.000 0.343 27 W C -1.257 175.140 176.519 -0.202 0.000 1.246 27 W CA -1.308 55.876 57.345 -0.268 0.000 1.178 27 W CB 0.819 29.859 29.460 -0.700 0.000 1.463 27 W HN -0.456 nan 8.180 nan 0.000 0.578 28 R N 2.294 122.879 120.500 0.142 0.000 2.467 28 R HA 0.528 4.886 4.340 0.029 0.000 0.299 28 R C -1.838 174.520 176.300 0.097 0.000 1.120 28 R CA -0.546 55.610 56.100 0.092 0.000 0.940 28 R CB 0.577 30.907 30.300 0.050 0.000 1.161 28 R HN 0.767 nan 8.270 nan 0.000 0.506 29 L N 5.699 126.970 121.223 0.080 0.000 2.301 29 L HA 0.457 4.815 4.340 0.029 0.000 0.278 29 L C 1.347 178.263 176.870 0.077 0.000 1.022 29 L CA -0.668 54.181 54.840 0.016 0.000 0.854 29 L CB 1.642 43.526 42.059 -0.291 0.000 1.226 29 L HN 0.572 nan 8.230 nan 0.000 0.429 30 R N 1.491 122.061 120.500 0.115 0.000 2.073 30 R HA -0.122 4.235 4.340 0.029 0.000 0.234 30 R C 1.639 178.031 176.300 0.153 0.000 1.134 30 R CA 1.425 57.592 56.100 0.112 0.000 0.952 30 R CB -0.010 30.346 30.300 0.093 0.000 0.850 30 R HN 0.514 nan 8.270 nan 0.000 0.433 31 K N 0.276 120.806 120.400 0.216 0.000 2.148 31 K HA -0.117 4.220 4.320 0.029 0.000 0.204 31 K C 2.058 178.870 176.600 0.353 0.000 1.050 31 K CA 0.709 57.156 56.287 0.267 0.000 0.942 31 K CB 0.038 32.703 32.500 0.276 0.000 0.724 31 K HN 0.104 nan 8.250 nan 0.000 0.446 32 E N 1.446 121.848 120.200 0.337 0.000 2.072 32 E HA -0.137 4.230 4.350 0.029 0.000 0.191 32 E C 1.896 178.673 176.600 0.296 0.000 0.985 32 E CA 1.026 57.608 56.400 0.303 0.000 0.801 32 E CB -0.010 29.620 29.700 -0.116 0.000 0.750 32 E HN 0.289 nan 8.360 nan 0.000 0.452 33 I N 0.292 120.980 120.570 0.197 0.000 2.286 33 I HA -0.254 3.934 4.170 0.029 0.000 0.248 33 I C 2.848 179.108 176.117 0.239 0.000 1.115 33 I CA 0.964 62.383 61.300 0.199 0.000 1.392 33 I CB -0.301 37.763 38.000 0.105 0.000 1.065 33 I HN 0.017 nan 8.210 nan 0.000 0.418 34 R N 0.238 120.855 120.500 0.195 0.000 2.081 34 R HA -0.242 4.115 4.340 0.029 0.000 0.235 34 R C 2.556 178.940 176.300 0.140 0.000 1.131 34 R CA 1.718 57.905 56.100 0.144 0.000 0.960 34 R CB -0.449 29.928 30.300 0.128 0.000 0.856 34 R HN 0.346 nan 8.270 nan 0.000 0.436 35 Y N 0.353 120.692 120.300 0.064 0.000 2.128 35 Y HA -0.301 4.267 4.550 0.030 0.000 0.284 35 Y C 1.866 177.730 175.900 -0.060 0.000 1.154 35 Y CA 1.956 60.021 58.100 -0.059 0.000 1.149 35 Y CB -0.726 37.622 38.460 -0.187 0.000 0.976 35 Y HN 0.151 nan 8.280 nan 0.000 0.505 36 F N 1.610 121.521 119.950 -0.066 0.000 2.091 36 F HA -0.250 4.294 4.527 0.028 0.000 0.299 36 F C 2.496 178.149 175.800 -0.245 0.000 1.103 36 F CA 2.549 60.438 58.000 -0.185 0.000 1.228 36 F CB -0.668 38.331 39.000 -0.003 0.000 0.984 36 F HN 0.099 nan 8.300 nan 0.000 0.477 37 K N 0.082 120.325 120.400 -0.261 0.000 2.026 37 K HA -0.206 4.131 4.320 0.029 0.000 0.208 37 K C 1.790 178.176 176.600 -0.357 0.000 1.048 37 K CA 2.036 58.126 56.287 -0.328 0.000 0.929 37 K CB -0.445 32.007 32.500 -0.080 0.000 0.713 37 K HN 0.238 nan 8.250 nan 0.000 0.439 38 D N 0.444 120.676 120.400 -0.280 0.000 2.097 38 D HA -0.132 4.525 4.640 0.029 0.000 0.195 38 D C 2.031 178.126 176.300 -0.342 0.000 0.989 38 D CA 1.079 54.930 54.000 -0.249 0.000 0.827 38 D CB -0.239 40.460 40.800 -0.168 0.000 0.966 38 D HN 0.049 nan 8.370 nan 0.000 0.456 39 V N 1.194 120.788 119.914 -0.534 0.000 2.295 39 V HA -0.235 3.903 4.120 0.029 0.000 0.246 39 V C 2.692 178.427 176.094 -0.598 0.000 1.049 39 V CA 2.274 64.246 62.300 -0.545 0.000 1.024 39 V CB -1.080 30.300 31.823 -0.739 0.000 0.648 39 V HN 0.386 nan 8.190 nan 0.000 0.447 40 T N -1.706 112.329 114.554 -0.865 0.000 2.995 40 T HA -0.146 4.222 4.350 0.029 0.000 0.269 40 T C 1.712 176.167 174.700 -0.408 0.000 1.091 40 T CA 1.719 63.255 62.100 -0.940 0.000 1.128 40 T CB -0.474 67.730 68.868 -1.107 0.000 0.891 40 T HN 0.652 nan 8.240 nan 0.000 0.492 41 T N -0.620 113.743 114.554 -0.318 0.000 3.010 41 T HA 0.225 4.592 4.350 0.029 0.000 0.252 41 T C 1.164 175.805 174.700 -0.100 0.000 1.047 41 T CA -0.439 61.563 62.100 -0.163 0.000 1.140 41 T CB -0.197 68.583 68.868 -0.147 0.000 0.885 41 T HN 0.208 nan 8.240 nan 0.000 0.464 42 R N 3.129 123.560 120.500 -0.116 0.000 2.570 42 R HA 0.374 4.732 4.340 0.029 0.000 0.277 42 R C 0.247 176.522 176.300 -0.041 0.000 1.039 42 R CA 0.424 56.481 56.100 -0.072 0.000 1.065 42 R CB 0.244 30.497 30.300 -0.078 0.000 0.964 42 R HN 0.654 nan 8.270 nan 0.000 0.428 43 T N -2.644 111.888 114.554 -0.037 0.000 2.901 43 T HA 0.325 4.693 4.350 0.029 0.000 0.293 43 T C 0.972 175.648 174.700 -0.040 0.000 1.084 43 T CA -0.556 61.523 62.100 -0.034 0.000 1.008 43 T CB 2.018 70.873 68.868 -0.021 0.000 1.170 43 T HN 0.597 nan 8.240 nan 0.000 0.509 44 T N -2.610 111.917 114.554 -0.046 0.000 3.056 44 T HA 0.406 4.773 4.350 0.029 0.000 0.241 44 T C 1.078 175.758 174.700 -0.033 0.000 1.006 44 T CA 0.676 62.750 62.100 -0.043 0.000 1.115 44 T CB -0.665 68.170 68.868 -0.055 0.000 0.939 44 T HN 1.037 nan 8.240 nan 0.000 0.462 45 K N 2.884 123.264 120.400 -0.033 0.000 2.276 45 K HA 0.490 4.827 4.320 0.029 0.000 0.259 45 K C -1.119 175.470 176.600 -0.020 0.000 1.001 45 K CA -0.979 55.292 56.287 -0.025 0.000 0.927 45 K CB -1.083 31.402 32.500 -0.025 0.000 0.969 45 K HN 0.346 nan 8.250 nan 0.000 0.490 46 P HA -0.150 nan 4.420 nan 0.000 0.208 46 P C -0.170 177.123 177.300 -0.010 0.000 1.203 46 P CA 1.083 64.176 63.100 -0.012 0.000 0.920 46 P CB 0.203 31.897 31.700 -0.010 0.000 0.769 47 N N 0.411 119.106 118.700 -0.009 0.000 2.920 47 N HA 0.119 4.876 4.740 0.029 0.000 0.310 47 N C 0.138 175.645 175.510 -0.006 0.000 1.384 47 N CA 0.122 53.168 53.050 -0.006 0.000 1.083 47 N CB 0.340 38.824 38.487 -0.005 0.000 1.389 47 N HN 0.370 nan 8.380 nan 0.000 0.521 48 T N -1.558 112.992 114.554 -0.007 0.000 2.940 48 T HA 0.701 5.068 4.350 0.029 0.000 0.288 48 T C 0.001 174.700 174.700 -0.002 0.000 1.045 48 T CA -0.880 61.217 62.100 -0.005 0.000 1.018 48 T CB 2.443 71.305 68.868 -0.010 0.000 1.151 48 T HN 0.314 nan 8.240 nan 0.000 0.529 49 R N 0.173 120.676 120.500 0.005 0.000 2.817 49 R HA 0.631 4.988 4.340 0.029 0.000 0.268 49 R C -1.274 175.044 176.300 0.030 0.000 1.027 49 R CA -1.084 55.024 56.100 0.014 0.000 0.928 49 R CB 0.877 31.186 30.300 0.016 0.000 1.228 49 R HN 0.487 nan 8.270 nan 0.000 0.469 50 N N -0.507 118.225 118.700 0.054 0.000 2.476 50 N HA 0.568 5.325 4.740 0.029 0.000 0.276 50 N C -1.086 174.490 175.510 0.110 0.000 1.204 50 N CA -0.468 52.647 53.050 0.109 0.000 0.974 50 N CB 1.833 40.452 38.487 0.221 0.000 1.204 50 N HN 0.712 nan 8.380 nan 0.000 0.543 51 A N 0.051 122.953 122.820 0.138 0.000 2.350 51 A HA 0.623 4.960 4.320 0.029 0.000 0.324 51 A C -0.456 177.249 177.584 0.203 0.000 1.118 51 A CA -0.686 51.426 52.037 0.125 0.000 0.783 51 A CB 0.665 19.711 19.000 0.077 0.000 1.236 51 A HN 0.417 nan 8.150 nan 0.000 0.457 52 V N 0.798 120.820 119.914 0.180 0.000 2.448 52 V HA 0.792 4.929 4.120 0.029 0.000 0.295 52 V C -0.438 175.760 176.094 0.174 0.000 1.025 52 V CA -0.713 61.722 62.300 0.224 0.000 0.859 52 V CB 0.791 32.742 31.823 0.214 0.000 0.988 52 V HN 1.107 nan 8.190 nan 0.000 0.431 53 I N 4.709 125.383 120.570 0.173 0.000 2.441 53 I HA 0.894 5.082 4.170 0.029 0.000 0.295 53 I C -0.388 175.789 176.117 0.100 0.000 0.994 53 I CA -0.789 60.577 61.300 0.110 0.000 1.144 53 I CB 1.780 39.830 38.000 0.082 0.000 1.314 53 I HN 1.044 nan 8.210 nan 0.000 0.445 54 M N 4.656 124.297 119.600 0.068 0.000 2.618 54 M HA 0.847 5.344 4.480 0.029 0.000 0.281 54 M C -0.301 176.004 176.300 0.007 0.000 1.267 54 M CA -0.714 54.612 55.300 0.043 0.000 0.845 54 M CB 1.570 34.243 32.600 0.122 0.000 1.732 54 M HN 0.738 nan 8.290 nan 0.000 0.461 55 G N 0.621 109.405 108.800 -0.027 0.000 2.537 55 G HA2 0.322 4.300 3.960 0.029 0.000 0.273 55 G HA3 0.322 4.300 3.960 0.029 0.000 0.273 55 G C 0.238 175.142 174.900 0.007 0.000 1.189 55 G CA -0.621 44.453 45.100 -0.043 0.000 0.881 55 G HN 1.005 nan 8.290 nan 0.000 0.535 56 R N 0.123 120.600 120.500 -0.039 0.000 2.105 56 R HA -0.094 4.263 4.340 0.029 0.000 0.239 56 R C 2.257 178.613 176.300 0.094 0.000 1.135 56 R CA 1.661 57.770 56.100 0.015 0.000 0.967 56 R CB -0.199 30.028 30.300 -0.123 0.000 0.861 56 R HN 0.588 nan 8.270 nan 0.000 0.442 57 K N -0.822 119.594 120.400 0.026 0.000 2.057 57 K HA -0.069 4.268 4.320 0.029 0.000 0.206 57 K C 2.057 178.678 176.600 0.036 0.000 1.050 57 K CA 1.923 58.222 56.287 0.019 0.000 0.935 57 K CB -0.100 32.385 32.500 -0.025 0.000 0.715 57 K HN 0.180 nan 8.250 nan 0.000 0.439 58 T N 0.856 115.432 114.554 0.037 0.000 2.708 58 T HA -0.202 4.165 4.350 0.029 0.000 0.266 58 T C 1.224 175.999 174.700 0.126 0.000 1.037 58 T CA 1.141 63.266 62.100 0.040 0.000 1.146 58 T CB -0.312 68.560 68.868 0.006 0.000 0.865 58 T HN 0.463 nan 8.240 nan 0.000 0.435 59 W N 2.206 123.505 121.300 -0.003 0.000 2.317 59 W HA -0.185 4.492 4.660 0.028 0.000 0.318 59 W C 1.766 178.301 176.519 0.026 0.000 1.227 59 W CA 1.525 58.889 57.345 0.032 0.000 1.269 59 W CB -0.217 29.278 29.460 0.059 0.000 1.155 59 W HN 0.405 nan 8.180 nan 0.000 0.484 60 E N 0.140 120.420 120.200 0.134 0.000 2.265 60 E HA -0.197 4.170 4.350 0.029 0.000 0.196 60 E C 2.239 178.792 176.600 -0.080 0.000 0.996 60 E CA 1.622 58.018 56.400 -0.007 0.000 0.832 60 E CB -0.266 29.477 29.700 0.072 0.000 0.756 60 E HN 0.234 nan 8.360 nan 0.000 0.491 61 S N 0.377 116.042 115.700 -0.058 0.000 2.489 61 S HA -0.008 4.480 4.470 0.029 0.000 0.228 61 S C 0.893 175.441 174.600 -0.086 0.000 0.995 61 S CA -0.010 58.150 58.200 -0.068 0.000 0.934 61 S CB -0.216 62.948 63.200 -0.060 0.000 0.771 61 S HN 0.052 nan 8.310 nan 0.000 0.522 62 I N 2.848 123.338 120.570 -0.132 0.000 2.395 62 I HA 0.342 4.530 4.170 0.029 0.000 0.289 62 I C -2.511 173.514 176.117 -0.153 0.000 1.023 62 I CA -2.744 58.487 61.300 -0.115 0.000 1.350 62 I CB 0.949 38.843 38.000 -0.176 0.000 1.409 62 I HN -0.028 nan 8.210 nan 0.000 0.507 63 P HA -0.039 nan 4.420 nan 0.000 0.265 63 P C 0.360 177.482 177.300 -0.296 0.000 1.193 63 P CA -0.207 62.804 63.100 -0.148 0.000 0.765 63 P CB 0.470 32.122 31.700 -0.081 0.000 0.823 64 Q N 3.227 122.850 119.800 -0.295 0.000 2.217 64 Q HA -0.277 4.081 4.340 0.029 0.000 0.209 64 Q C 0.739 176.551 176.000 -0.312 0.000 0.988 64 Q CA 1.759 57.390 55.803 -0.288 0.000 0.878 64 Q CB -0.607 28.016 28.738 -0.192 0.000 0.909 64 Q HN 0.296 nan 8.270 nan 0.000 0.424 65 K N 0.297 120.420 120.400 -0.462 0.000 2.283 65 K HA -0.029 4.309 4.320 0.029 0.000 0.202 65 K C 0.741 177.069 176.600 -0.454 0.000 1.048 65 K CA 1.013 56.988 56.287 -0.520 0.000 0.948 65 K CB 0.001 32.033 32.500 -0.781 0.000 0.742 65 K HN 0.309 nan 8.250 nan 0.000 0.458 66 F N 1.264 121.155 119.950 -0.098 0.000 2.647 66 F HA 0.257 4.801 4.527 0.029 0.000 0.300 66 F C 0.284 176.012 175.800 -0.119 0.000 1.106 66 F CA -0.892 57.056 58.000 -0.086 0.000 1.313 66 F CB -0.184 38.776 39.000 -0.067 0.000 1.007 66 F HN -0.118 nan 8.300 nan 0.000 0.536 67 R N 0.542 120.988 120.500 -0.089 0.000 2.740 67 R HA 0.654 5.011 4.340 0.029 0.000 0.282 67 R C -3.159 173.128 176.300 -0.022 0.000 0.969 67 R CA -1.798 54.189 56.100 -0.189 0.000 0.918 67 R CB 1.167 31.018 30.300 -0.749 0.000 1.175 67 R HN -0.207 nan 8.270 nan 0.000 0.464 68 P HA 0.123 nan 4.420 nan 0.000 0.274 68 P C -0.295 177.112 177.300 0.178 0.000 1.246 68 P CA -0.510 62.773 63.100 0.305 0.000 0.795 68 P CB 0.605 32.515 31.700 0.351 0.000 1.006 69 L N 2.582 123.933 121.223 0.212 0.000 2.462 69 L HA 0.169 4.526 4.340 0.029 0.000 0.272 69 L C -1.637 175.301 176.870 0.112 0.000 1.166 69 L CA -1.672 53.257 54.840 0.148 0.000 0.880 69 L CB -0.375 41.788 42.059 0.174 0.000 1.142 69 L HN 0.266 nan 8.230 nan 0.000 0.473 70 P HA 0.022 nan 4.420 nan 0.000 0.272 70 P C -0.406 176.913 177.300 0.031 0.000 1.223 70 P CA -0.014 63.120 63.100 0.056 0.000 0.784 70 P CB 0.703 32.430 31.700 0.045 0.000 0.923 71 D N -1.304 119.113 120.400 0.027 0.000 3.046 71 D HA -0.169 4.489 4.640 0.029 0.000 0.210 71 D C 0.031 176.338 176.300 0.011 0.000 1.124 71 D CA 1.265 55.272 54.000 0.011 0.000 0.986 71 D CB -0.998 39.796 40.800 -0.009 0.000 1.118 71 D HN 0.568 nan 8.370 nan 0.000 0.416 72 R N -0.454 120.064 120.500 0.030 0.000 2.795 72 R HA 0.578 4.936 4.340 0.029 0.000 0.275 72 R C -0.608 175.730 176.300 0.064 0.000 0.981 72 R CA -1.009 55.116 56.100 0.042 0.000 0.917 72 R CB 1.760 32.082 30.300 0.038 0.000 1.202 72 R HN -0.033 nan 8.270 nan 0.000 0.469 73 L N 2.179 123.439 121.223 0.061 0.000 2.361 73 L HA 0.238 4.596 4.340 0.029 0.000 0.278 73 L C -0.683 176.233 176.870 0.077 0.000 1.113 73 L CA 0.386 55.261 54.840 0.058 0.000 0.849 73 L CB 0.358 42.442 42.059 0.041 0.000 1.155 73 L HN 0.502 nan 8.230 nan 0.000 0.452 74 N N 6.676 125.423 118.700 0.079 0.000 2.426 74 N HA 0.413 5.170 4.740 0.029 0.000 0.275 74 N C -0.994 174.513 175.510 -0.005 0.000 1.019 74 N CA -0.451 52.652 53.050 0.087 0.000 0.941 74 N CB 1.509 40.103 38.487 0.178 0.000 1.123 74 N HN 0.524 nan 8.380 nan 0.000 0.486 75 I N 3.192 123.767 120.570 0.008 0.000 2.406 75 I HA 0.389 4.577 4.170 0.029 0.000 0.290 75 I C -0.714 175.370 176.117 -0.054 0.000 0.999 75 I CA -0.781 60.504 61.300 -0.024 0.000 1.124 75 I CB 1.476 39.487 38.000 0.018 0.000 1.289 75 I HN 0.280 nan 8.210 nan 0.000 0.441 76 I N 6.990 127.495 120.570 -0.108 0.000 2.406 76 I HA 0.399 4.587 4.170 0.029 0.000 0.290 76 I C -0.454 175.654 176.117 -0.015 0.000 0.999 76 I CA -0.211 61.013 61.300 -0.128 0.000 1.124 76 I CB 1.507 39.283 38.000 -0.372 0.000 1.289 76 I HN 0.293 nan 8.210 nan 0.000 0.441 77 L N 4.932 126.129 121.223 -0.043 0.000 2.307 77 L HA 0.735 5.092 4.340 0.029 0.000 0.284 77 L C 0.032 176.760 176.870 -0.237 0.000 1.023 77 L CA -0.357 54.440 54.840 -0.072 0.000 0.810 77 L CB 1.711 43.738 42.059 -0.052 0.000 1.231 77 L HN 0.655 nan 8.230 nan 0.000 0.423 78 S N 1.658 117.127 115.700 -0.386 0.000 2.536 78 S HA 0.399 4.886 4.470 0.029 0.000 0.271 78 S C 0.476 174.868 174.600 -0.346 0.000 1.134 78 S CA -0.731 57.113 58.200 -0.594 0.000 0.897 78 S CB 1.842 64.159 63.200 -1.472 0.000 1.094 78 S HN 0.699 nan 8.310 nan 0.000 0.473 79 R N 1.378 121.731 120.500 -0.244 0.000 2.237 79 R HA -0.031 4.326 4.340 0.029 0.000 0.219 79 R C 1.916 178.143 176.300 -0.122 0.000 1.080 79 R CA 1.504 57.522 56.100 -0.137 0.000 0.995 79 R CB -0.183 30.058 30.300 -0.098 0.000 0.875 79 R HN 0.732 nan 8.270 nan 0.000 0.462 80 S N -0.810 114.773 115.700 -0.194 0.000 2.558 80 S HA 0.036 4.523 4.470 0.029 0.000 0.217 80 S C 0.151 174.762 174.600 0.018 0.000 0.975 80 S CA -0.196 57.942 58.200 -0.104 0.000 0.912 80 S CB 0.065 63.197 63.200 -0.112 0.000 0.776 80 S HN 0.046 nan 8.310 nan 0.000 0.526 81 Y N 2.790 123.050 120.300 -0.066 0.000 2.299 81 Y HA 0.573 5.140 4.550 0.029 0.000 0.326 81 Y C 0.741 176.630 175.900 -0.019 0.000 1.164 81 Y CA -1.916 56.152 58.100 -0.054 0.000 1.234 81 Y CB 0.319 38.701 38.460 -0.130 0.000 1.219 81 Y HN 0.132 nan 8.280 nan 0.000 0.497 82 E N 1.605 121.914 120.200 0.182 0.000 2.319 82 E HA 0.123 4.491 4.350 0.029 0.000 0.268 82 E C -0.520 176.130 176.600 0.082 0.000 1.050 82 E CA -0.642 55.814 56.400 0.093 0.000 0.878 82 E CB 0.528 30.263 29.700 0.057 0.000 1.066 82 E HN 0.467 nan 8.360 nan 0.000 0.406 83 N N 2.379 121.111 118.700 0.053 0.000 2.400 83 N HA 0.028 4.786 4.740 0.029 0.000 0.267 83 N C -0.353 175.163 175.510 0.011 0.000 1.208 83 N CA 0.415 53.487 53.050 0.037 0.000 0.951 83 N CB 0.375 38.879 38.487 0.027 0.000 1.227 83 N HN 0.404 nan 8.380 nan 0.000 0.488 84 E N 1.872 122.070 120.200 -0.003 0.000 2.292 84 E HA 0.369 4.737 4.350 0.029 0.000 0.272 84 E C -0.815 175.736 176.600 -0.082 0.000 0.881 84 E CA -0.642 55.729 56.400 -0.049 0.000 0.754 84 E CB 1.732 31.382 29.700 -0.083 0.000 1.201 84 E HN 0.355 nan 8.360 nan 0.000 0.425 85 I N 6.245 126.769 120.570 -0.078 0.000 2.322 85 I HA 0.103 4.291 4.170 0.029 0.000 0.292 85 I C 1.205 177.246 176.117 -0.127 0.000 1.060 85 I CA -0.057 61.191 61.300 -0.086 0.000 1.309 85 I CB 0.567 38.535 38.000 -0.055 0.000 1.415 85 I HN 0.663 nan 8.210 nan 0.000 0.492 86 I N 4.441 124.903 120.570 -0.179 0.000 2.206 86 I HA -0.108 4.080 4.170 0.029 0.000 0.239 86 I C 0.584 176.630 176.117 -0.118 0.000 1.078 86 I CA 1.234 62.411 61.300 -0.206 0.000 1.367 86 I CB -0.220 37.579 38.000 -0.334 0.000 1.078 86 I HN 0.688 nan 8.210 nan 0.000 0.413 87 D N -1.758 118.589 120.400 -0.088 0.000 2.895 87 D HA 0.047 4.705 4.640 0.029 0.000 0.320 87 D C 0.078 176.358 176.300 -0.033 0.000 1.249 87 D CA -0.534 53.438 54.000 -0.048 0.000 0.997 87 D CB 0.349 41.131 40.800 -0.031 0.000 1.430 87 D HN -0.175 nan 8.370 nan 0.000 0.558 88 D N -1.753 118.638 120.400 -0.016 0.000 2.310 88 D HA -0.033 4.624 4.640 0.029 0.000 0.212 88 D C 0.581 176.882 176.300 0.002 0.000 0.965 88 D CA 0.987 54.983 54.000 -0.007 0.000 0.879 88 D CB 0.099 40.899 40.800 -0.001 0.000 0.921 88 D HN 0.259 nan 8.370 nan 0.000 0.510 89 N N -0.787 117.919 118.700 0.010 0.000 2.250 89 N HA 0.184 4.941 4.740 0.029 0.000 0.190 89 N C -0.339 175.186 175.510 0.025 0.000 1.116 89 N CA 0.090 53.159 53.050 0.032 0.000 0.881 89 N CB 1.555 40.078 38.487 0.061 0.000 1.006 89 N HN 0.221 nan 8.380 nan 0.000 0.491 90 I N 1.153 121.711 120.570 -0.019 0.000 2.533 90 I HA 0.414 4.601 4.170 0.029 0.000 0.290 90 I C -0.880 175.167 176.117 -0.117 0.000 1.056 90 I CA -0.549 60.702 61.300 -0.081 0.000 1.057 90 I CB 2.570 40.502 38.000 -0.113 0.000 1.240 90 I HN -0.311 nan 8.210 nan 0.000 0.423 91 I N 4.656 125.163 120.570 -0.105 0.000 2.545 91 I HA 0.381 4.569 4.170 0.029 0.000 0.292 91 I C -0.559 175.551 176.117 -0.012 0.000 1.040 91 I CA -0.510 60.746 61.300 -0.073 0.000 1.068 91 I CB 1.995 39.977 38.000 -0.030 0.000 1.251 91 I HN 0.518 nan 8.210 nan 0.000 0.424 92 H N 4.071 123.014 119.070 -0.211 0.000 2.457 92 H HA 0.803 5.376 4.556 0.029 0.000 0.335 92 H C -0.594 174.709 175.328 -0.042 0.000 1.115 92 H CA -0.812 55.096 56.048 -0.233 0.000 1.219 92 H CB 2.101 31.511 29.762 -0.588 0.000 1.471 92 H HN 0.722 nan 8.280 nan 0.000 0.491 93 A N 1.084 124.002 122.820 0.162 0.000 2.610 93 A HA 0.305 4.642 4.320 0.029 0.000 0.291 93 A C 0.168 177.814 177.584 0.104 0.000 1.086 93 A CA -0.377 51.726 52.037 0.110 0.000 0.677 93 A CB 1.145 20.178 19.000 0.055 0.000 1.278 93 A HN 0.684 nan 8.150 nan 0.000 0.414 94 S N -0.644 115.090 115.700 0.057 0.000 2.539 94 S HA 0.441 4.929 4.470 0.029 0.000 0.221 94 S C 0.427 175.025 174.600 -0.003 0.000 0.987 94 S CA 0.700 58.905 58.200 0.009 0.000 0.929 94 S CB -0.451 62.754 63.200 0.007 0.000 0.832 94 S HN 2.164 nan 8.310 nan 0.000 0.492 95 S N -0.103 115.603 115.700 0.010 0.000 2.537 95 S HA 0.535 5.023 4.470 0.029 0.000 0.270 95 S C 0.398 175.008 174.600 0.015 0.000 1.142 95 S CA -0.812 57.393 58.200 0.009 0.000 0.870 95 S CB 0.883 64.089 63.200 0.010 0.000 1.112 95 S HN 0.178 nan 8.310 nan 0.000 0.466 96 I N 1.369 121.949 120.570 0.017 0.000 2.127 96 I HA -0.170 4.017 4.170 0.029 0.000 0.241 96 I C 2.365 178.495 176.117 0.022 0.000 1.075 96 I CA 2.063 63.377 61.300 0.024 0.000 1.334 96 I CB -0.183 37.836 38.000 0.031 0.000 1.040 96 I HN 1.029 nan 8.210 nan 0.000 0.405 97 E N 0.048 120.260 120.200 0.020 0.000 2.106 97 E HA -0.185 4.182 4.350 0.029 0.000 0.192 97 E C 2.168 178.777 176.600 0.015 0.000 0.984 97 E CA 1.421 57.831 56.400 0.017 0.000 0.806 97 E CB 0.090 29.800 29.700 0.016 0.000 0.750 97 E HN 0.522 nan 8.360 nan 0.000 0.458 98 S N 0.239 115.948 115.700 0.015 0.000 2.382 98 S HA -0.181 4.306 4.470 0.029 0.000 0.228 98 S C 2.113 176.722 174.600 0.016 0.000 1.027 98 S CA 1.195 59.404 58.200 0.015 0.000 0.991 98 S CB -0.263 62.947 63.200 0.017 0.000 0.823 98 S HN 0.418 nan 8.310 nan 0.000 0.469 99 S N 2.366 118.078 115.700 0.019 0.000 2.383 99 S HA 0.011 4.498 4.470 0.029 0.000 0.227 99 S C 1.786 176.394 174.600 0.014 0.000 1.026 99 S CA 0.802 59.013 58.200 0.018 0.000 0.981 99 S CB -0.765 62.448 63.200 0.022 0.000 0.818 99 S HN 0.461 nan 8.310 nan 0.000 0.472 100 L N 1.670 122.902 121.223 0.015 0.000 2.275 100 L HA -0.025 4.333 4.340 0.029 0.000 0.215 100 L C 2.372 179.247 176.870 0.008 0.000 1.119 100 L CA 0.784 55.631 54.840 0.012 0.000 0.790 100 L CB -0.778 41.289 42.059 0.014 0.000 0.919 100 L HN 0.339 nan 8.230 nan 0.000 0.443 101 N N 0.076 118.781 118.700 0.008 0.000 2.309 101 N HA -0.094 4.663 4.740 0.029 0.000 0.182 101 N C 1.549 177.061 175.510 0.003 0.000 1.018 101 N CA 0.986 54.039 53.050 0.005 0.000 0.876 101 N CB 0.047 38.538 38.487 0.006 0.000 0.972 101 N HN 0.222 nan 8.380 nan 0.000 0.434 102 L N 0.608 121.832 121.223 0.003 0.000 2.554 102 L HA 0.114 4.472 4.340 0.029 0.000 0.226 102 L C 0.903 177.773 176.870 -0.001 0.000 1.137 102 L CA 0.354 55.194 54.840 -0.001 0.000 0.863 102 L CB -1.172 40.885 42.059 -0.003 0.000 0.985 102 L HN -0.081 nan 8.230 nan 0.000 0.451 103 V N -1.998 117.917 119.914 0.002 0.000 2.732 103 V HA 0.916 5.054 4.120 0.029 0.000 0.310 103 V C -0.026 176.068 176.094 0.001 0.000 1.053 103 V CA -0.420 61.881 62.300 0.002 0.000 0.957 103 V CB 1.947 33.774 31.823 0.007 0.000 1.018 103 V HN 0.318 nan 8.190 nan 0.000 0.452 104 S N 0.479 116.180 115.700 0.000 0.000 2.596 104 S HA 0.676 5.163 4.470 0.029 0.000 0.270 104 S C 0.047 174.646 174.600 -0.001 0.000 1.155 104 S CA 0.494 58.694 58.200 -0.001 0.000 0.827 104 S CB 1.034 64.232 63.200 -0.002 0.000 1.130 104 S HN 2.609 nan 8.310 nan 0.000 0.467 105 D N -1.488 118.910 120.400 -0.003 0.000 2.800 105 D HA -0.047 4.610 4.640 0.029 0.000 0.232 105 D C -0.104 176.195 176.300 -0.001 0.000 1.137 105 D CA 0.987 54.985 54.000 -0.003 0.000 0.718 105 D CB -2.243 38.555 40.800 -0.003 0.000 1.084 105 D HN 1.097 nan 8.370 nan 0.000 0.432 106 V N -0.386 119.526 119.914 -0.002 0.000 2.483 106 V HA 0.553 4.690 4.120 0.029 0.000 0.295 106 V C 1.316 177.403 176.094 -0.012 0.000 1.035 106 V CA 0.293 62.593 62.300 0.000 0.000 0.896 106 V CB 1.776 33.602 31.823 0.006 0.000 0.986 106 V HN 0.540 nan 8.190 nan 0.000 0.447 107 E N 4.390 124.581 120.200 -0.014 0.000 2.034 107 E HA 0.159 4.527 4.350 0.029 0.000 0.192 107 E C 0.581 177.143 176.600 -0.063 0.000 0.963 107 E CA 0.326 56.705 56.400 -0.035 0.000 0.831 107 E CB 0.425 30.104 29.700 -0.035 0.000 0.801 107 E HN 0.607 nan 8.360 nan 0.000 0.463 108 R N 0.107 120.567 120.500 -0.067 0.000 2.787 108 R HA 0.496 4.853 4.340 0.029 0.000 0.271 108 R C -1.259 174.934 176.300 -0.179 0.000 0.993 108 R CA -0.700 55.290 56.100 -0.184 0.000 0.993 108 R CB 2.515 32.620 30.300 -0.324 0.000 1.155 108 R HN 0.118 nan 8.270 nan 0.000 0.486 109 V N 2.830 122.559 119.914 -0.309 0.000 2.540 109 V HA 0.609 4.746 4.120 0.029 0.000 0.302 109 V C -1.625 174.267 176.094 -0.336 0.000 1.035 109 V CA -0.513 61.687 62.300 -0.166 0.000 0.873 109 V CB 1.118 32.916 31.823 -0.042 0.000 0.992 109 V HN 0.574 nan 8.190 nan 0.000 0.428 110 F N 5.880 125.890 119.950 0.100 0.000 2.520 110 F HA 0.617 5.161 4.527 0.028 0.000 0.322 110 F C 0.160 176.050 175.800 0.150 0.000 1.103 110 F CA -0.663 57.420 58.000 0.138 0.000 0.926 110 F CB 2.038 41.116 39.000 0.131 0.000 1.154 110 F HN 0.324 nan 8.300 nan 0.000 0.453 111 I N 4.887 125.663 120.570 0.344 0.000 2.312 111 I HA 0.251 4.438 4.170 0.029 0.000 0.291 111 I C 0.907 177.245 176.117 0.368 0.000 1.031 111 I CA -0.146 61.321 61.300 0.279 0.000 1.293 111 I CB 1.140 39.280 38.000 0.233 0.000 1.403 111 I HN 0.677 nan 8.210 nan 0.000 0.484 112 I N 3.185 123.910 120.570 0.258 0.000 3.976 112 I HA 0.636 4.824 4.170 0.029 0.000 0.337 112 I C 0.617 176.746 176.117 0.021 0.000 1.359 112 I CA -0.138 61.328 61.300 0.276 0.000 1.098 112 I CB 0.129 38.367 38.000 0.397 0.000 1.027 112 I HN 0.675 nan 8.210 nan 0.000 0.394 113 G N 0.201 108.754 108.800 -0.411 0.000 2.371 113 G HA2 0.247 4.225 3.960 0.029 0.000 0.663 113 G HA3 0.247 4.225 3.960 0.029 0.000 0.663 113 G C -0.345 174.288 174.900 -0.445 0.000 1.311 113 G CA -0.567 44.014 45.100 -0.864 0.000 0.985 113 G HN 0.493 nan 8.290 nan 0.000 0.566 114 G N -1.214 107.378 108.800 -0.347 0.000 2.773 114 G HA2 0.721 4.698 3.960 0.029 0.000 0.186 114 G HA3 0.721 4.698 3.960 0.029 0.000 0.186 114 G C 1.666 176.386 174.900 -0.300 0.000 1.411 114 G CA 1.320 46.216 45.100 -0.340 0.000 1.054 114 G HN 1.965 nan 8.290 nan 0.000 0.579 115 A N -0.700 122.101 122.820 -0.031 0.000 1.873 115 A HA -0.145 4.193 4.320 0.029 0.000 0.218 115 A C 2.124 179.766 177.584 0.096 0.000 1.193 115 A CA 2.468 54.572 52.037 0.111 0.000 0.629 115 A CB -0.827 18.206 19.000 0.055 0.000 0.826 115 A HN 0.725 nan 8.150 nan 0.000 0.447 116 E N -0.586 119.625 120.200 0.018 0.000 2.077 116 E HA -0.174 4.194 4.350 0.029 0.000 0.193 116 E C 1.914 178.535 176.600 0.035 0.000 0.989 116 E CA 1.243 57.659 56.400 0.027 0.000 0.800 116 E CB -0.151 29.546 29.700 -0.005 0.000 0.746 116 E HN 0.515 nan 8.360 nan 0.000 0.452 117 I N 0.671 121.223 120.570 -0.030 0.000 2.163 117 I HA -0.277 3.910 4.170 0.029 0.000 0.243 117 I C 2.198 178.363 176.117 0.079 0.000 1.085 117 I CA 1.435 62.714 61.300 -0.034 0.000 1.347 117 I CB -1.306 36.605 38.000 -0.148 0.000 1.044 117 I HN 0.241 nan 8.210 nan 0.000 0.408 118 Y N 1.587 121.959 120.300 0.119 0.000 2.128 118 Y HA -0.212 4.357 4.550 0.032 0.000 0.284 118 Y C 2.525 178.589 175.900 0.272 0.000 1.154 118 Y CA 1.259 59.490 58.100 0.218 0.000 1.149 118 Y CB -1.151 37.471 38.460 0.270 0.000 0.976 118 Y HN 0.288 nan 8.280 nan 0.000 0.505 119 N N -0.043 118.896 118.700 0.397 0.000 2.289 119 N HA -0.146 4.612 4.740 0.029 0.000 0.184 119 N C 1.744 177.367 175.510 0.188 0.000 1.016 119 N CA 1.309 54.535 53.050 0.293 0.000 0.872 119 N CB -0.191 38.419 38.487 0.205 0.000 0.973 119 N HN 0.466 nan 8.380 nan 0.000 0.433 120 E N -0.162 120.125 120.200 0.144 0.000 2.075 120 E HA 0.107 4.475 4.350 0.029 0.000 0.190 120 E C 1.437 178.087 176.600 0.083 0.000 0.969 120 E CA 0.247 56.701 56.400 0.091 0.000 0.815 120 E CB 0.087 29.824 29.700 0.062 0.000 0.776 120 E HN 0.020 nan 8.360 nan 0.000 0.457 121 L N 0.650 121.930 121.223 0.095 0.000 2.376 121 L HA -0.015 4.342 4.340 0.029 0.000 0.219 121 L C 1.977 178.876 176.870 0.049 0.000 1.133 121 L CA 0.640 55.526 54.840 0.076 0.000 0.816 121 L CB -0.405 41.703 42.059 0.082 0.000 0.933 121 L HN 0.255 nan 8.230 nan 0.000 0.449 122 I N 0.061 120.632 120.570 0.001 0.000 2.335 122 I HA -0.267 3.921 4.170 0.029 0.000 0.251 122 I C 1.730 177.859 176.117 0.021 0.000 1.129 122 I CA 1.479 62.690 61.300 -0.149 0.000 1.402 122 I CB -0.292 37.444 38.000 -0.440 0.000 1.069 122 I HN 0.322 nan 8.210 nan 0.000 0.424 123 N N 0.997 119.725 118.700 0.048 0.000 2.314 123 N HA -0.006 4.751 4.740 0.029 0.000 0.200 123 N C 0.092 175.635 175.510 0.054 0.000 1.135 123 N CA 0.093 53.181 53.050 0.064 0.000 0.835 123 N CB -0.545 37.977 38.487 0.058 0.000 0.989 123 N HN 0.389 nan 8.380 nan 0.000 0.478 124 N N 0.927 119.661 118.700 0.057 0.000 2.426 124 N HA 0.025 4.783 4.740 0.029 0.000 0.275 124 N C 1.028 176.569 175.510 0.051 0.000 1.019 124 N CA -0.002 53.076 53.050 0.047 0.000 0.941 124 N CB 1.136 39.651 38.487 0.047 0.000 1.123 124 N HN -0.003 nan 8.380 nan 0.000 0.486 125 S N 3.806 119.524 115.700 0.029 0.000 2.469 125 S HA -0.088 4.399 4.470 0.029 0.000 0.238 125 S C 1.922 176.538 174.600 0.027 0.000 0.998 125 S CA 0.425 58.634 58.200 0.014 0.000 0.957 125 S CB -0.270 62.925 63.200 -0.008 0.000 0.764 125 S HN 0.637 nan 8.310 nan 0.000 0.514 126 L N 1.193 122.440 121.223 0.041 0.000 2.131 126 L HA 0.028 4.385 4.340 0.029 0.000 0.210 126 L C 0.653 177.572 176.870 0.082 0.000 1.092 126 L CA 0.448 55.319 54.840 0.050 0.000 0.759 126 L CB -0.608 41.479 42.059 0.046 0.000 0.903 126 L HN 0.234 nan 8.230 nan 0.000 0.435 127 V N 0.957 120.934 119.914 0.104 0.000 2.425 127 V HA -0.045 4.092 4.120 0.029 0.000 0.276 127 V C 1.251 177.482 176.094 0.228 0.000 1.017 127 V CA 0.789 63.189 62.300 0.168 0.000 1.062 127 V CB 0.889 32.808 31.823 0.161 0.000 0.997 127 V HN 0.408 nan 8.190 nan 0.000 0.476 128 S N 2.825 118.666 115.700 0.235 0.000 2.524 128 S HA 0.236 4.723 4.470 0.029 0.000 0.222 128 S C 0.321 174.953 174.600 0.053 0.000 1.040 128 S CA -0.182 58.092 58.200 0.123 0.000 0.915 128 S CB 0.211 63.482 63.200 0.117 0.000 0.831 128 S HN 0.769 nan 8.310 nan 0.000 0.492 129 H N 0.047 119.298 119.070 0.301 0.000 2.806 129 H HA 0.677 5.251 4.556 0.030 0.000 0.367 129 H C -1.359 174.013 175.328 0.073 0.000 1.136 129 H CA -0.680 55.504 56.048 0.226 0.000 1.178 129 H CB 1.580 31.355 29.762 0.022 0.000 1.718 129 H HN 0.096 nan 8.280 nan 0.000 0.540 130 L N 3.132 124.427 121.223 0.119 0.000 2.333 130 L HA 0.405 4.762 4.340 0.029 0.000 0.280 130 L C -1.051 175.900 176.870 0.136 0.000 1.004 130 L CA -0.874 53.936 54.840 -0.050 0.000 0.820 130 L CB 1.307 43.114 42.059 -0.420 0.000 1.247 130 L HN 0.257 nan 8.230 nan 0.000 0.416 131 L N 5.366 126.672 121.223 0.139 0.000 2.283 131 L HA 0.495 4.852 4.340 0.029 0.000 0.281 131 L C -0.262 176.747 176.870 0.232 0.000 1.033 131 L CA 0.187 55.154 54.840 0.211 0.000 0.848 131 L CB 0.981 43.173 42.059 0.221 0.000 1.226 131 L HN 0.430 nan 8.230 nan 0.000 0.429 132 I N 1.963 122.690 120.570 0.262 0.000 2.362 132 I HA 0.304 4.491 4.170 0.029 0.000 0.289 132 I C 0.100 176.350 176.117 0.222 0.000 0.994 132 I CA -0.392 61.016 61.300 0.180 0.000 1.158 132 I CB 1.727 39.780 38.000 0.087 0.000 1.315 132 I HN 0.415 nan 8.210 nan 0.000 0.451 133 T N 5.720 120.376 114.554 0.171 0.000 2.729 133 T HA 0.175 4.542 4.350 0.029 0.000 0.296 133 T C -0.019 174.682 174.700 0.002 0.000 0.928 133 T CA -0.385 61.789 62.100 0.124 0.000 1.045 133 T CB 0.142 69.075 68.868 0.110 0.000 0.902 133 T HN 0.462 nan 8.240 nan 0.000 0.500 134 E N 3.570 123.780 120.200 0.018 0.000 2.081 134 E HA 0.307 4.674 4.350 0.029 0.000 0.281 134 E C -0.245 176.329 176.600 -0.043 0.000 0.986 134 E CA -0.288 56.112 56.400 -0.000 0.000 0.796 134 E CB 0.891 30.631 29.700 0.066 0.000 1.085 134 E HN 0.570 nan 8.360 nan 0.000 0.398 135 I N 2.600 123.097 120.570 -0.121 0.000 2.437 135 I HA 0.242 4.430 4.170 0.029 0.000 0.298 135 I C 0.463 176.572 176.117 -0.012 0.000 0.984 135 I CA -0.469 60.753 61.300 -0.130 0.000 1.214 135 I CB 1.153 38.859 38.000 -0.488 0.000 1.365 135 I HN 0.321 nan 8.210 nan 0.000 0.469 136 E N 4.263 124.508 120.200 0.075 0.000 2.288 136 E HA 0.441 4.808 4.350 0.029 0.000 0.268 136 E C -1.270 175.424 176.600 0.157 0.000 0.885 136 E CA -0.757 55.699 56.400 0.093 0.000 0.767 136 E CB 2.986 32.709 29.700 0.038 0.000 1.220 136 E HN 0.503 nan 8.360 nan 0.000 0.427 137 H N 2.492 121.560 119.070 -0.003 0.000 2.930 137 H HA 0.217 4.790 4.556 0.028 0.000 0.371 137 H C -2.070 173.203 175.328 -0.091 0.000 1.169 137 H CA -1.867 54.109 56.048 -0.119 0.000 1.157 137 H CB 2.324 31.983 29.762 -0.173 0.000 1.789 137 H HN 0.267 nan 8.280 nan 0.000 0.547 138 P HA -0.070 nan 4.420 nan 0.000 0.220 138 P C 0.355 177.670 177.300 0.025 0.000 1.148 138 P CA 0.716 63.724 63.100 -0.153 0.000 0.803 138 P CB 0.603 32.151 31.700 -0.254 0.000 0.782 139 S N -0.229 115.633 115.700 0.271 0.000 2.317 139 S HA 0.318 4.806 4.470 0.029 0.000 0.144 139 S C -1.945 172.767 174.600 0.186 0.000 1.660 139 S CA -1.306 57.023 58.200 0.215 0.000 1.273 139 S CB 0.498 63.787 63.200 0.150 0.000 1.330 139 S HN -0.099 nan 8.310 nan 0.000 0.395 140 P HA -0.142 nan 4.420 nan 0.000 0.220 140 P C 1.293 178.593 177.300 -0.000 0.000 1.148 140 P CA 1.008 64.123 63.100 0.026 0.000 0.803 140 P CB 0.070 31.820 31.700 0.084 0.000 0.782 141 E N 0.965 121.177 120.200 0.021 0.000 2.338 141 E HA -0.105 4.262 4.350 0.029 0.000 0.197 141 E C 1.522 178.115 176.600 -0.011 0.000 1.007 141 E CA 1.391 57.801 56.400 0.017 0.000 0.849 141 E CB -1.077 28.635 29.700 0.021 0.000 0.774 141 E HN 0.376 nan 8.360 nan 0.000 0.506 142 S N 0.372 116.048 115.700 -0.041 0.000 2.528 142 S HA 0.144 4.631 4.470 0.029 0.000 0.219 142 S C 1.104 175.639 174.600 -0.108 0.000 0.985 142 S CA -0.378 57.786 58.200 -0.060 0.000 0.914 142 S CB -0.390 62.789 63.200 -0.034 0.000 0.776 142 S HN 0.129 nan 8.310 nan 0.000 0.526 143 I N 3.287 123.777 120.570 -0.133 0.000 2.337 143 I HA 0.237 4.424 4.170 0.029 0.000 0.291 143 I C -0.399 175.629 176.117 -0.148 0.000 1.046 143 I CA -0.460 60.762 61.300 -0.129 0.000 1.324 143 I CB 0.767 38.729 38.000 -0.063 0.000 1.409 143 I HN 0.010 nan 8.210 nan 0.000 0.494 144 E N 7.707 127.722 120.200 -0.309 0.000 2.217 144 E HA 0.352 4.720 4.350 0.029 0.000 0.279 144 E C -0.642 175.638 176.600 -0.533 0.000 1.068 144 E CA 0.108 56.202 56.400 -0.511 0.000 0.882 144 E CB 1.029 30.227 29.700 -0.837 0.000 1.039 144 E HN 0.466 nan 8.360 nan 0.000 0.418 145 M N 2.077 121.598 119.600 -0.132 0.000 2.457 145 M HA 0.152 4.649 4.480 0.029 0.000 0.300 145 M C -0.300 176.048 176.300 0.080 0.000 1.141 145 M CA -0.363 54.907 55.300 -0.049 0.000 0.901 145 M CB 2.004 34.448 32.600 -0.260 0.000 1.687 145 M HN 0.298 nan 8.290 nan 0.000 0.449 146 D N -0.672 119.721 120.400 -0.012 0.000 2.514 146 D HA 0.155 4.812 4.640 0.029 0.000 0.225 146 D C -0.525 175.707 176.300 -0.114 0.000 1.159 146 D CA 0.121 54.139 54.000 0.030 0.000 0.823 146 D CB 0.630 41.440 40.800 0.016 0.000 1.097 146 D HN 0.415 nan 8.370 nan 0.000 0.519 147 T N 0.379 114.654 114.554 -0.464 0.000 2.879 147 T HA 0.593 4.961 4.350 0.029 0.000 0.290 147 T C -1.261 173.054 174.700 -0.641 0.000 0.993 147 T CA -0.415 61.480 62.100 -0.342 0.000 0.975 147 T CB 1.191 69.934 68.868 -0.207 0.000 0.981 147 T HN -0.079 nan 8.240 nan 0.000 0.439 148 F N 1.180 121.116 119.950 -0.024 0.000 2.599 148 F HA 0.569 5.114 4.527 0.030 0.000 0.311 148 F C -0.244 175.485 175.800 -0.119 0.000 1.076 148 F CA -1.322 56.641 58.000 -0.062 0.000 0.937 148 F CB 1.326 40.297 39.000 -0.048 0.000 1.282 148 F HN 0.232 nan 8.300 nan 0.000 0.460 149 L N 2.270 123.460 121.223 -0.055 0.000 2.397 149 L HA 0.370 4.727 4.340 0.029 0.000 0.271 149 L C -0.043 176.717 176.870 -0.183 0.000 1.148 149 L CA -0.463 54.159 54.840 -0.364 0.000 0.825 149 L CB 0.924 42.429 42.059 -0.923 0.000 1.117 149 L HN 0.655 nan 8.230 nan 0.000 0.456 150 K N 2.238 122.583 120.400 -0.091 0.000 2.762 150 K HA 0.416 4.753 4.320 0.029 0.000 0.180 150 K C -1.435 175.315 176.600 0.250 0.000 1.067 150 K CA -0.511 55.813 56.287 0.062 0.000 0.973 150 K CB 0.414 32.965 32.500 0.085 0.000 1.290 150 K HN 0.088 nan 8.250 nan 0.000 0.604 151 F N 2.501 122.406 119.950 -0.075 0.000 2.443 151 F HA 0.357 4.899 4.527 0.024 0.000 0.335 151 F C -1.850 173.911 175.800 -0.066 0.000 1.104 151 F CA -3.237 54.691 58.000 -0.119 0.000 1.013 151 F CB 1.338 40.159 39.000 -0.298 0.000 1.136 151 F HN 0.290 nan 8.300 nan 0.000 0.470 152 P HA 0.224 nan 4.420 nan 0.000 0.225 152 P C 0.631 178.078 177.300 0.245 0.000 1.830 152 P CA 0.084 63.289 63.100 0.175 0.000 1.051 152 P CB 0.091 31.894 31.700 0.171 0.000 1.929 153 L N 1.254 122.568 121.223 0.153 0.000 2.456 153 L HA -0.142 4.216 4.340 0.029 0.000 0.224 153 L C 2.233 179.276 176.870 0.288 0.000 1.148 153 L CA 0.889 55.823 54.840 0.157 0.000 0.825 153 L CB -0.588 41.405 42.059 -0.110 0.000 0.937 153 L HN 0.215 nan 8.230 nan 0.000 0.450 154 E N -0.893 119.433 120.200 0.211 0.000 2.338 154 E HA -0.118 4.249 4.350 0.029 0.000 0.197 154 E C 1.653 178.351 176.600 0.163 0.000 1.007 154 E CA 0.736 57.241 56.400 0.175 0.000 0.849 154 E CB -0.366 29.404 29.700 0.117 0.000 0.774 154 E HN 0.259 nan 8.360 nan 0.000 0.506 155 S N -0.252 115.558 115.700 0.184 0.000 2.556 155 S HA 0.151 4.639 4.470 0.029 0.000 0.216 155 S C -0.499 174.038 174.600 -0.104 0.000 0.970 155 S CA -0.354 57.863 58.200 0.028 0.000 0.912 155 S CB -0.035 63.142 63.200 -0.038 0.000 0.790 155 S HN 0.243 nan 8.310 nan 0.000 0.504 156 W N 0.739 122.110 121.300 0.118 0.000 2.799 156 W HA 0.523 5.195 4.660 0.020 0.000 0.349 156 W C -0.350 176.352 176.519 0.304 0.000 1.100 156 W CA -0.600 56.867 57.345 0.204 0.000 1.174 156 W CB 1.016 30.618 29.460 0.237 0.000 1.427 156 W HN -0.306 nan 8.180 nan 0.000 0.547 157 T N 1.990 116.829 114.554 0.474 0.000 2.824 157 T HA 0.252 4.620 4.350 0.029 0.000 0.282 157 T C -0.678 174.044 174.700 0.038 0.000 0.993 157 T CA -0.930 61.303 62.100 0.223 0.000 0.967 157 T CB 1.238 70.155 68.868 0.082 0.000 0.960 157 T HN 0.196 nan 8.240 nan 0.000 0.441 158 K N 3.455 123.589 120.400 -0.442 0.000 2.312 158 K HA 0.176 4.513 4.320 0.029 0.000 0.287 158 K C 0.025 176.360 176.600 -0.441 0.000 1.062 158 K CA -0.543 55.121 56.287 -1.037 0.000 0.934 158 K CB 0.476 32.116 32.500 -1.433 0.000 1.027 158 K HN 0.459 nan 8.250 nan 0.000 0.478 159 Q N 3.511 123.125 119.800 -0.311 0.000 2.256 159 Q HA 0.331 4.688 4.340 0.029 0.000 0.232 159 Q C -2.054 173.874 176.000 -0.119 0.000 0.965 159 Q CA -1.858 53.867 55.803 -0.131 0.000 0.908 159 Q CB 0.559 29.276 28.738 -0.035 0.000 1.209 159 Q HN 0.602 nan 8.270 nan 0.000 0.489 160 P HA 0.085 nan 4.420 nan 0.000 0.272 160 P C 0.299 177.594 177.300 -0.009 0.000 1.240 160 P CA -0.194 62.883 63.100 -0.038 0.000 0.791 160 P CB 0.896 32.586 31.700 -0.016 0.000 0.978 161 K N 0.925 121.325 120.400 0.001 0.000 2.152 161 K HA -0.155 4.182 4.320 0.029 0.000 0.206 161 K C 1.927 178.560 176.600 0.055 0.000 1.048 161 K CA 1.952 58.259 56.287 0.033 0.000 0.933 161 K CB -0.334 32.185 32.500 0.031 0.000 0.721 161 K HN 0.546 nan 8.250 nan 0.000 0.447 162 S N 0.746 116.472 115.700 0.044 0.000 2.387 162 S HA -0.172 4.316 4.470 0.029 0.000 0.230 162 S C 1.661 176.307 174.600 0.076 0.000 1.035 162 S CA 1.127 59.359 58.200 0.054 0.000 1.014 162 S CB -0.273 62.951 63.200 0.040 0.000 0.836 162 S HN 0.312 nan 8.310 nan 0.000 0.466 163 E N 1.067 121.313 120.200 0.077 0.000 2.107 163 E HA 0.021 4.389 4.350 0.029 0.000 0.191 163 E C 2.077 178.773 176.600 0.160 0.000 0.982 163 E CA 0.752 57.220 56.400 0.114 0.000 0.809 163 E CB -0.565 29.194 29.700 0.098 0.000 0.756 163 E HN 0.518 nan 8.360 nan 0.000 0.459 164 L N 1.520 122.824 121.223 0.136 0.000 2.017 164 L HA -0.221 4.136 4.340 0.029 0.000 0.208 164 L C 2.459 179.460 176.870 0.219 0.000 1.073 164 L CA 1.894 56.841 54.840 0.178 0.000 0.745 164 L CB -0.689 41.462 42.059 0.152 0.000 0.894 164 L HN -0.004 nan 8.230 nan 0.000 0.432 165 Q N 0.073 119.969 119.800 0.161 0.000 2.112 165 Q HA -0.265 4.092 4.340 0.029 0.000 0.206 165 Q C 2.221 178.304 176.000 0.138 0.000 0.987 165 Q CA 2.217 58.104 55.803 0.140 0.000 0.858 165 Q CB -0.165 28.633 28.738 0.099 0.000 0.905 165 Q HN 0.541 nan 8.270 nan 0.000 0.420 166 K N -1.090 119.393 120.400 0.138 0.000 2.097 166 K HA -0.130 4.208 4.320 0.029 0.000 0.206 166 K C 1.886 178.564 176.600 0.131 0.000 1.049 166 K CA 1.227 57.582 56.287 0.114 0.000 0.933 166 K CB -0.302 32.264 32.500 0.111 0.000 0.717 166 K HN 0.195 nan 8.250 nan 0.000 0.442 167 F N 1.148 121.128 119.950 0.051 0.000 2.102 167 F HA -0.190 4.357 4.527 0.032 0.000 0.298 167 F C 1.911 177.734 175.800 0.038 0.000 1.105 167 F CA 1.344 59.366 58.000 0.037 0.000 1.239 167 F CB -0.093 38.941 39.000 0.056 0.000 0.991 167 F HN -0.146 nan 8.300 nan 0.000 0.474 168 V N -1.191 118.885 119.914 0.270 0.000 3.461 168 V HA 0.358 4.496 4.120 0.029 0.000 0.267 168 V C 1.479 177.600 176.094 0.045 0.000 1.186 168 V CA 0.603 62.992 62.300 0.149 0.000 1.154 168 V CB -0.908 31.027 31.823 0.188 0.000 0.802 168 V HN 0.701 nan 8.190 nan 0.000 0.474 169 G N 1.265 110.086 108.800 0.034 0.000 2.596 169 G HA2 -0.418 3.559 3.960 0.029 0.000 0.304 169 G HA3 -0.418 3.559 3.960 0.029 0.000 0.304 169 G C 0.592 175.508 174.900 0.026 0.000 1.189 169 G CA 0.681 45.787 45.100 0.011 0.000 0.986 169 G HN 0.420 nan 8.290 nan 0.000 0.548 170 D N 1.615 122.022 120.400 0.011 0.000 2.218 170 D HA 0.010 4.668 4.640 0.029 0.000 0.204 170 D C 1.578 177.894 176.300 0.028 0.000 0.976 170 D CA 1.459 55.468 54.000 0.015 0.000 0.853 170 D CB -0.570 40.232 40.800 0.002 0.000 0.939 170 D HN 0.488 nan 8.370 nan 0.000 0.481 171 T N 1.255 115.826 114.554 0.030 0.000 2.908 171 T HA 0.077 4.445 4.350 0.029 0.000 0.301 171 T C 0.530 175.280 174.700 0.084 0.000 1.019 171 T CA -0.274 61.853 62.100 0.046 0.000 1.152 171 T CB 1.608 70.494 68.868 0.030 0.000 0.966 171 T HN -0.235 nan 8.240 nan 0.000 0.540 172 V N 5.420 125.387 119.914 0.088 0.000 2.508 172 V HA 0.194 4.332 4.120 0.029 0.000 0.281 172 V C 0.368 176.552 176.094 0.149 0.000 1.041 172 V CA -0.228 62.132 62.300 0.099 0.000 1.016 172 V CB 0.335 32.207 31.823 0.081 0.000 0.984 172 V HN 0.664 nan 8.190 nan 0.000 0.478 173 L N 5.943 127.255 121.223 0.149 0.000 2.301 173 L HA 0.492 4.849 4.340 0.029 0.000 0.278 173 L C 0.345 177.299 176.870 0.140 0.000 1.022 173 L CA -0.218 54.745 54.840 0.205 0.000 0.854 173 L CB 0.954 43.137 42.059 0.208 0.000 1.226 173 L HN 0.624 nan 8.230 nan 0.000 0.429 174 E N 1.863 122.144 120.200 0.135 0.000 2.349 174 E HA 0.238 4.605 4.350 0.029 0.000 0.262 174 E C -0.950 175.616 176.600 -0.056 0.000 1.088 174 E CA -0.619 55.795 56.400 0.023 0.000 0.899 174 E CB 1.414 31.112 29.700 -0.004 0.000 1.044 174 E HN 0.407 nan 8.360 nan 0.000 0.420 175 D N 1.365 121.712 120.400 -0.089 0.000 2.228 175 D HA 0.088 4.745 4.640 0.029 0.000 0.247 175 D C -0.657 175.531 176.300 -0.186 0.000 0.995 175 D CA -0.284 53.638 54.000 -0.130 0.000 0.903 175 D CB 1.013 41.768 40.800 -0.076 0.000 1.205 175 D HN 0.345 nan 8.370 nan 0.000 0.459 176 D N 0.975 121.243 120.400 -0.220 0.000 2.704 176 D HA -0.192 4.465 4.640 0.029 0.000 0.232 176 D C 0.097 176.218 176.300 -0.300 0.000 1.183 176 D CA 0.647 54.511 54.000 -0.227 0.000 0.647 176 D CB -1.100 39.616 40.800 -0.140 0.000 1.013 176 D HN 0.406 nan 8.370 nan 0.000 0.415 177 I N 0.272 120.535 120.570 -0.513 0.000 2.618 177 I HA -0.031 4.156 4.170 0.029 0.000 0.284 177 I C 1.140 176.932 176.117 -0.543 0.000 1.146 177 I CA 0.588 61.516 61.300 -0.620 0.000 1.425 177 I CB 0.456 37.822 38.000 -1.056 0.000 1.383 177 I HN -0.222 nan 8.210 nan 0.000 0.562 178 K N 6.470 126.709 120.400 -0.268 0.000 2.244 178 K HA 0.534 4.871 4.320 0.029 0.000 0.260 178 K C -0.882 175.717 176.600 -0.001 0.000 0.951 178 K CA -0.660 55.563 56.287 -0.106 0.000 0.826 178 K CB 1.729 34.184 32.500 -0.074 0.000 1.108 178 K HN 0.492 nan 8.250 nan 0.000 0.433 179 E N 1.858 122.137 120.200 0.131 0.000 2.316 179 E HA 0.249 4.616 4.350 0.029 0.000 0.254 179 E C -0.002 176.736 176.600 0.230 0.000 0.902 179 E CA -0.468 56.047 56.400 0.193 0.000 0.801 179 E CB 1.649 31.511 29.700 0.270 0.000 1.270 179 E HN 0.847 nan 8.360 nan 0.000 0.414 180 G N 3.911 112.789 108.800 0.130 0.000 2.561 180 G HA2 -0.345 3.633 3.960 0.029 0.000 0.289 180 G HA3 -0.345 3.633 3.960 0.029 0.000 0.289 180 G C 0.395 175.297 174.900 0.004 0.000 1.169 180 G CA 0.383 45.539 45.100 0.094 0.000 0.980 180 G HN 0.620 nan 8.290 nan 0.000 0.550 181 D N 0.631 120.968 120.400 -0.106 0.000 2.339 181 D HA 0.237 4.894 4.640 0.029 0.000 0.217 181 D C 0.541 176.600 176.300 -0.403 0.000 1.050 181 D CA 0.345 54.139 54.000 -0.343 0.000 0.856 181 D CB 0.089 40.549 40.800 -0.567 0.000 0.922 181 D HN 0.146 nan 8.370 nan 0.000 0.518 182 F N 0.923 120.892 119.950 0.031 0.000 2.385 182 F HA 0.279 4.822 4.527 0.027 0.000 0.336 182 F C 0.991 176.812 175.800 0.035 0.000 1.100 182 F CA -0.175 57.856 58.000 0.053 0.000 1.116 182 F CB 1.410 40.446 39.000 0.060 0.000 1.166 182 F HN -0.438 nan 8.300 nan 0.000 0.511 183 T N 3.156 117.826 114.554 0.193 0.000 2.848 183 T HA 0.569 4.937 4.350 0.029 0.000 0.285 183 T C -1.376 173.382 174.700 0.095 0.000 0.995 183 T CA -0.627 61.497 62.100 0.041 0.000 0.970 183 T CB 1.025 69.868 68.868 -0.041 0.000 0.976 183 T HN 0.453 nan 8.240 nan 0.000 0.441 184 Y N 0.579 120.783 120.300 -0.159 0.000 2.588 184 Y HA 0.817 5.383 4.550 0.027 0.000 0.343 184 Y C -1.068 174.616 175.900 -0.361 0.000 1.065 184 Y CA -1.394 56.553 58.100 -0.255 0.000 1.038 184 Y CB 1.333 39.606 38.460 -0.312 0.000 1.297 184 Y HN 0.525 nan 8.280 nan 0.000 0.467 185 N N -0.052 118.524 118.700 -0.207 0.000 2.329 185 N HA 0.459 5.216 4.740 0.029 0.000 0.282 185 N C -2.117 173.211 175.510 -0.304 0.000 1.198 185 N CA -0.825 52.020 53.050 -0.341 0.000 0.790 185 N CB 1.698 40.092 38.487 -0.154 0.000 1.579 185 N HN 0.515 nan 8.380 nan 0.000 0.475 186 Y N 0.179 120.444 120.300 -0.059 0.000 2.310 186 Y HA 0.554 5.122 4.550 0.029 0.000 0.326 186 Y C 0.868 176.782 175.900 0.023 0.000 1.151 186 Y CA -0.657 57.398 58.100 -0.075 0.000 1.195 186 Y CB 1.328 39.637 38.460 -0.252 0.000 1.210 186 Y HN 0.458 nan 8.280 nan 0.000 0.483 187 T N 0.557 115.264 114.554 0.255 0.000 2.864 187 T HA 0.710 5.077 4.350 0.029 0.000 0.299 187 T C -1.734 173.096 174.700 0.218 0.000 1.166 187 T CA -0.881 61.325 62.100 0.177 0.000 1.007 187 T CB 1.822 70.811 68.868 0.203 0.000 1.219 187 T HN 0.467 nan 8.240 nan 0.000 0.506 188 L N 1.102 122.374 121.223 0.083 0.000 2.386 188 L HA 0.886 5.243 4.340 0.029 0.000 0.271 188 L C -2.151 174.749 176.870 0.051 0.000 0.993 188 L CA -0.528 54.384 54.840 0.119 0.000 0.819 188 L CB 1.565 43.651 42.059 0.045 0.000 1.294 188 L HN 0.872 nan 8.230 nan 0.000 0.414 189 W N 2.715 124.062 121.300 0.080 0.000 2.844 189 W HA 0.799 5.467 4.660 0.012 0.000 0.340 189 W C -0.401 176.284 176.519 0.277 0.000 1.093 189 W CA -0.355 57.090 57.345 0.166 0.000 1.212 189 W CB 2.282 31.817 29.460 0.126 0.000 1.422 189 W HN 0.694 nan 8.180 nan 0.000 0.515 190 T N -1.314 113.548 114.554 0.514 0.000 2.901 190 T HA 0.657 5.024 4.350 0.029 0.000 0.293 190 T C -0.415 174.342 174.700 0.095 0.000 1.084 190 T CA -1.311 60.951 62.100 0.271 0.000 1.008 190 T CB 1.610 70.484 68.868 0.010 0.000 1.170 190 T HN 0.377 nan 8.240 nan 0.000 0.509 191 R N 1.390 121.634 120.500 -0.426 0.000 2.543 191 R HA 0.326 4.684 4.340 0.029 0.000 0.277 191 R C 0.788 176.886 176.300 -0.337 0.000 1.074 191 R CA -0.710 54.930 56.100 -0.767 0.000 1.076 191 R CB 0.752 30.539 30.300 -0.855 0.000 0.993 191 R HN 0.688 nan 8.270 nan 0.000 0.459 192 K N 0.000 120.231 120.400 -0.281 0.000 2.780 192 K HA 0.000 4.337 4.320 0.029 0.000 0.191 192 K CA 0.000 56.203 56.287 -0.140 0.000 0.838 192 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543