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 1i4l_1_A DATA FIRST_RESID 23 DATA SEQUENCE SRTVDLELEL QIELLRETKR KYESVLQLGR ALTAHLYSLL QTQHALGDAF DATA SEQUENCE ADLSQKSPEL QEEFGYNAET QKLLCKNGET LLGAVNFFVS SINTLVTKTM DATA SEQUENCE EDTLMTVKQY EAARLEYDAY RTDLEELSLG PRDAGXXXXX XXXXXXXXXX DATA SEQUENCE XDKYEKLRGD VAIKLKFLEE NKIKVMHKQL LLFHNAVSAY FAGNQKQLEQ DATA SEQUENCE T 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.561 174.600 -0.066 0.000 1.055 23 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 23 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 24 R N 1.061 121.535 120.500 -0.045 0.000 2.621 24 R HA 0.604 4.945 4.340 0.001 0.000 0.292 24 R C -1.229 175.058 176.300 -0.022 0.000 0.969 24 R CA -0.183 55.891 56.100 -0.044 0.000 0.887 24 R CB 1.654 31.936 30.300 -0.031 0.000 1.180 24 R HN 0.254 nan 8.270 nan 0.000 0.450 25 T N 3.344 117.880 114.554 -0.030 0.000 2.794 25 T HA 0.300 4.651 4.350 0.001 0.000 0.296 25 T C -0.588 174.137 174.700 0.042 0.000 0.949 25 T CA -0.184 61.925 62.100 0.015 0.000 1.101 25 T CB 0.985 69.836 68.868 -0.029 0.000 0.905 25 T HN 0.252 nan 8.240 nan 0.000 0.516 26 V N 3.872 123.838 119.914 0.086 0.000 2.577 26 V HA 0.328 4.449 4.120 0.001 0.000 0.303 26 V C -0.514 175.665 176.094 0.141 0.000 1.042 26 V CA -0.962 61.398 62.300 0.100 0.000 0.872 26 V CB 2.044 33.906 31.823 0.065 0.000 0.998 26 V HN 0.815 nan 8.190 nan 0.000 0.423 27 D N 4.366 124.874 120.400 0.181 0.000 2.540 27 D HA 0.192 4.832 4.640 0.001 0.000 0.251 27 D C 1.078 177.444 176.300 0.112 0.000 1.159 27 D CA -0.372 53.730 54.000 0.169 0.000 0.974 27 D CB 1.762 42.706 40.800 0.241 0.000 0.996 27 D HN 0.394 nan 8.370 nan 0.000 0.512 28 L N 2.131 123.402 121.223 0.080 0.000 1.997 28 L HA -0.281 4.060 4.340 0.001 0.000 0.227 28 L C 2.127 179.023 176.870 0.043 0.000 1.087 28 L CA 2.158 57.031 54.840 0.056 0.000 0.797 28 L CB -0.464 41.620 42.059 0.042 0.000 0.902 28 L HN 0.372 nan 8.230 nan 0.000 0.441 29 E N -1.210 119.008 120.200 0.031 0.000 2.058 29 E HA -0.280 4.070 4.350 0.001 0.000 0.194 29 E C 2.256 178.862 176.600 0.010 0.000 0.997 29 E CA 1.693 58.101 56.400 0.015 0.000 0.801 29 E CB -0.333 29.369 29.700 0.004 0.000 0.746 29 E HN 0.429 nan 8.360 nan 0.000 0.450 30 L N 1.535 122.762 121.223 0.008 0.000 1.989 30 L HA -0.189 4.152 4.340 0.001 0.000 0.211 30 L C 2.050 178.938 176.870 0.030 0.000 1.071 30 L CA 2.003 56.834 54.840 -0.015 0.000 0.749 30 L CB -0.398 41.628 42.059 -0.056 0.000 0.890 30 L HN 0.170 nan 8.230 nan 0.000 0.431 31 E N -1.030 119.219 120.200 0.082 0.000 2.153 31 E HA -0.221 4.129 4.350 0.001 0.000 0.194 31 E C 2.099 178.732 176.600 0.055 0.000 0.988 31 E CA 0.845 57.305 56.400 0.100 0.000 0.811 31 E CB -0.147 29.622 29.700 0.115 0.000 0.746 31 E HN 0.275 nan 8.360 nan 0.000 0.466 32 L N 1.167 122.411 121.223 0.036 0.000 2.046 32 L HA -0.196 4.144 4.340 0.001 0.000 0.208 32 L C 2.218 179.094 176.870 0.009 0.000 1.077 32 L CA 1.709 56.561 54.840 0.020 0.000 0.747 32 L CB -0.843 41.225 42.059 0.015 0.000 0.896 32 L HN 0.119 nan 8.230 nan 0.000 0.432 33 Q N -0.931 118.871 119.800 0.004 0.000 2.084 33 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 33 Q C 2.309 178.304 176.000 -0.008 0.000 0.978 33 Q CA 1.528 57.325 55.803 -0.010 0.000 0.844 33 Q CB -0.108 28.618 28.738 -0.021 0.000 0.898 33 Q HN 0.462 nan 8.270 nan 0.000 0.426 34 I N 0.634 121.210 120.570 0.011 0.000 2.226 34 I HA -0.263 3.907 4.170 0.001 0.000 0.245 34 I C 2.291 178.415 176.117 0.011 0.000 1.100 34 I CA 0.964 62.277 61.300 0.022 0.000 1.374 34 I CB -0.206 37.837 38.000 0.071 0.000 1.057 34 I HN 0.186 nan 8.210 nan 0.000 0.413 35 E N 0.420 120.629 120.200 0.014 0.000 2.085 35 E HA -0.242 4.109 4.350 0.001 0.000 0.194 35 E C 2.136 178.728 176.600 -0.013 0.000 0.994 35 E CA 1.224 57.627 56.400 0.005 0.000 0.801 35 E CB -0.322 29.383 29.700 0.009 0.000 0.743 35 E HN 0.295 nan 8.360 nan 0.000 0.453 36 L N 0.901 122.113 121.223 -0.019 0.000 2.083 36 L HA -0.136 4.205 4.340 0.001 0.000 0.209 36 L C 2.280 179.111 176.870 -0.065 0.000 1.083 36 L CA 1.171 55.989 54.840 -0.036 0.000 0.752 36 L CB -0.648 41.392 42.059 -0.032 0.000 0.899 36 L HN 0.109 nan 8.230 nan 0.000 0.433 37 L N -0.583 120.603 121.223 -0.062 0.000 2.056 37 L HA -0.137 4.203 4.340 0.001 0.000 0.207 37 L C 2.640 179.454 176.870 -0.093 0.000 1.078 37 L CA 1.611 56.397 54.840 -0.090 0.000 0.749 37 L CB -0.602 41.419 42.059 -0.062 0.000 0.901 37 L HN 0.212 nan 8.230 nan 0.000 0.433 38 R N -0.785 119.682 120.500 -0.055 0.000 2.075 38 R HA -0.153 4.188 4.340 0.001 0.000 0.232 38 R C 2.171 178.439 176.300 -0.053 0.000 1.126 38 R CA 1.257 57.330 56.100 -0.045 0.000 0.963 38 R CB -0.200 30.088 30.300 -0.019 0.000 0.858 38 R HN 0.291 nan 8.270 nan 0.000 0.435 39 E N -0.099 120.070 120.200 -0.051 0.000 2.152 39 E HA -0.083 4.267 4.350 0.001 0.000 0.192 39 E C 1.629 178.184 176.600 -0.076 0.000 0.983 39 E CA 1.383 57.756 56.400 -0.044 0.000 0.818 39 E CB -0.045 29.638 29.700 -0.028 0.000 0.758 39 E HN 0.107 nan 8.360 nan 0.000 0.467 40 T N 0.213 114.683 114.554 -0.140 0.000 2.737 40 T HA -0.116 4.234 4.350 0.001 0.000 0.265 40 T C 1.751 176.244 174.700 -0.345 0.000 1.038 40 T CA 1.431 63.364 62.100 -0.278 0.000 1.144 40 T CB -0.176 68.448 68.868 -0.406 0.000 0.866 40 T HN 0.139 nan 8.240 nan 0.000 0.434 41 K N 0.850 121.098 120.400 -0.253 0.000 2.152 41 K HA -0.111 4.209 4.320 0.001 0.000 0.206 41 K C 2.482 179.051 176.600 -0.052 0.000 1.048 41 K CA 1.071 57.260 56.287 -0.164 0.000 0.933 41 K CB -0.065 32.373 32.500 -0.104 0.000 0.721 41 K HN 0.167 nan 8.250 nan 0.000 0.447 42 R N 0.933 121.409 120.500 -0.040 0.000 2.062 42 R HA -0.122 4.219 4.340 0.001 0.000 0.231 42 R C 2.064 178.386 176.300 0.037 0.000 1.136 42 R CA 1.768 57.867 56.100 -0.001 0.000 0.948 42 R CB 0.012 30.309 30.300 -0.004 0.000 0.845 42 R HN 0.090 nan 8.270 nan 0.000 0.430 43 K N -0.685 119.746 120.400 0.053 0.000 2.057 43 K HA -0.180 4.140 4.320 0.001 0.000 0.207 43 K C 2.105 178.831 176.600 0.211 0.000 1.049 43 K CA 1.611 57.969 56.287 0.117 0.000 0.931 43 K CB -0.257 32.321 32.500 0.131 0.000 0.714 43 K HN 0.193 nan 8.250 nan 0.000 0.440 44 Y N 1.823 122.099 120.300 -0.039 0.000 2.181 44 Y HA -0.162 4.389 4.550 0.001 0.000 0.288 44 Y C 2.003 177.863 175.900 -0.066 0.000 1.146 44 Y CA 0.952 59.015 58.100 -0.063 0.000 1.164 44 Y CB -0.503 37.910 38.460 -0.079 0.000 0.982 44 Y HN 0.175 nan 8.280 nan 0.000 0.515 45 E N -0.962 119.310 120.200 0.119 0.000 2.153 45 E HA -0.200 4.151 4.350 0.001 0.000 0.194 45 E C 2.412 179.026 176.600 0.023 0.000 0.988 45 E CA 1.304 57.729 56.400 0.041 0.000 0.811 45 E CB -0.220 29.495 29.700 0.025 0.000 0.746 45 E HN 0.284 nan 8.360 nan 0.000 0.466 46 S N 0.296 116.019 115.700 0.038 0.000 2.368 46 S HA -0.117 4.353 4.470 0.001 0.000 0.224 46 S C 2.149 176.757 174.600 0.013 0.000 1.029 46 S CA 0.922 59.138 58.200 0.026 0.000 0.988 46 S CB -0.099 63.123 63.200 0.037 0.000 0.838 46 S HN 0.085 nan 8.310 nan 0.000 0.462 47 V N 1.983 121.899 119.914 0.004 0.000 2.343 47 V HA -0.100 4.020 4.120 0.001 0.000 0.247 47 V C 2.513 178.585 176.094 -0.037 0.000 1.051 47 V CA 1.478 63.763 62.300 -0.025 0.000 1.036 47 V CB -0.728 31.044 31.823 -0.085 0.000 0.654 47 V HN 0.407 nan 8.190 nan 0.000 0.451 48 L N -0.190 120.995 121.223 -0.064 0.000 2.079 48 L HA -0.209 4.132 4.340 0.001 0.000 0.210 48 L C 2.472 179.318 176.870 -0.040 0.000 1.081 48 L CA 2.026 56.818 54.840 -0.081 0.000 0.752 48 L CB -1.033 40.978 42.059 -0.080 0.000 0.896 48 L HN 0.444 nan 8.230 nan 0.000 0.433 49 Q N -1.026 118.762 119.800 -0.021 0.000 2.016 49 Q HA -0.174 4.166 4.340 0.001 0.000 0.200 49 Q C 2.343 178.339 176.000 -0.007 0.000 0.978 49 Q CA 1.470 57.265 55.803 -0.013 0.000 0.833 49 Q CB -0.097 28.640 28.738 -0.002 0.000 0.895 49 Q HN 0.485 nan 8.270 nan 0.000 0.427 50 L N -0.101 121.126 121.223 0.007 0.000 2.042 50 L HA -0.169 4.172 4.340 0.001 0.000 0.210 50 L C 2.441 179.324 176.870 0.022 0.000 1.076 50 L CA 1.200 56.053 54.840 0.022 0.000 0.749 50 L CB -0.894 41.183 42.059 0.030 0.000 0.893 50 L HN 0.450 nan 8.230 nan 0.000 0.432 51 G N -0.237 108.579 108.800 0.026 0.000 2.446 51 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 51 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 51 G C 1.725 176.643 174.900 0.030 0.000 1.168 51 G CA 0.490 45.626 45.100 0.059 0.000 0.771 51 G HN 0.282 nan 8.290 nan 0.000 0.551 52 R N 0.556 121.051 120.500 -0.008 0.000 2.083 52 R HA -0.036 4.304 4.340 0.001 0.000 0.237 52 R C 3.043 179.290 176.300 -0.088 0.000 1.137 52 R CA 1.232 57.310 56.100 -0.037 0.000 0.951 52 R CB -0.528 29.746 30.300 -0.043 0.000 0.851 52 R HN 0.359 nan 8.270 nan 0.000 0.434 53 A N 1.512 124.265 122.820 -0.113 0.000 1.908 53 A HA -0.175 4.145 4.320 0.001 0.000 0.218 53 A C 2.140 179.521 177.584 -0.339 0.000 1.181 53 A CA 1.157 53.023 52.037 -0.285 0.000 0.627 53 A CB -0.534 18.377 19.000 -0.148 0.000 0.818 53 A HN 0.236 nan 8.150 nan 0.000 0.445 54 L N -0.152 121.027 121.223 -0.073 0.000 2.079 54 L HA -0.145 4.196 4.340 0.001 0.000 0.210 54 L C 2.410 179.294 176.870 0.022 0.000 1.081 54 L CA 2.767 57.630 54.840 0.038 0.000 0.752 54 L CB -0.973 41.147 42.059 0.103 0.000 0.896 54 L HN 0.376 nan 8.230 nan 0.000 0.433 55 T N -0.457 114.094 114.554 -0.005 0.000 2.821 55 T HA -0.062 4.288 4.350 0.001 0.000 0.267 55 T C 1.855 176.563 174.700 0.014 0.000 1.046 55 T CA 1.078 63.187 62.100 0.015 0.000 1.139 55 T CB -0.357 68.512 68.868 0.001 0.000 0.871 55 T HN 0.536 nan 8.240 nan 0.000 0.454 56 A N 1.542 124.318 122.820 -0.074 0.000 1.832 56 A HA -0.140 4.181 4.320 0.001 0.000 0.214 56 A C 1.860 179.508 177.584 0.107 0.000 1.200 56 A CA 1.740 53.759 52.037 -0.030 0.000 0.610 56 A CB -1.196 17.694 19.000 -0.184 0.000 0.842 56 A HN 0.678 nan 8.150 nan 0.000 0.444 57 H N -1.364 117.757 119.070 0.085 0.000 2.390 57 H HA -0.162 4.395 4.556 0.001 0.000 0.298 57 H C 1.970 177.333 175.328 0.057 0.000 1.106 57 H CA 1.209 57.296 56.048 0.064 0.000 1.297 57 H CB -0.110 29.683 29.762 0.051 0.000 1.375 57 H HN 0.371 nan 8.280 nan 0.000 0.509 58 L N 0.241 121.570 121.223 0.176 0.000 2.141 58 L HA -0.169 4.171 4.340 0.001 0.000 0.209 58 L C 2.130 179.063 176.870 0.104 0.000 1.094 58 L CA 1.341 56.238 54.840 0.096 0.000 0.763 58 L CB -0.555 41.531 42.059 0.045 0.000 0.908 58 L HN 0.257 nan 8.230 nan 0.000 0.437 59 Y N -1.203 119.106 120.300 0.014 0.000 2.314 59 Y HA -0.097 4.453 4.550 0.001 0.000 0.293 59 Y C 2.498 178.408 175.900 0.016 0.000 1.129 59 Y CA 1.507 59.609 58.100 0.004 0.000 1.201 59 Y CB -0.226 38.232 38.460 -0.003 0.000 0.999 59 Y HN 0.156 nan 8.280 nan 0.000 0.541 60 S N 0.123 115.827 115.700 0.007 0.000 2.371 60 S HA -0.112 4.358 4.470 0.001 0.000 0.224 60 S C 1.857 176.415 174.600 -0.070 0.000 1.029 60 S CA 1.150 59.311 58.200 -0.065 0.000 0.978 60 S CB -0.557 62.681 63.200 0.063 0.000 0.833 60 S HN 0.435 nan 8.310 nan 0.000 0.466 61 L N 1.486 122.704 121.223 -0.010 0.000 1.994 61 L HA -0.020 4.320 4.340 0.001 0.000 0.208 61 L C 2.010 178.861 176.870 -0.033 0.000 1.071 61 L CA 1.390 56.226 54.840 -0.007 0.000 0.745 61 L CB -0.771 41.304 42.059 0.027 0.000 0.892 61 L HN 0.194 nan 8.230 nan 0.000 0.431 62 L N -0.373 120.823 121.223 -0.044 0.000 1.957 62 L HA -0.362 3.979 4.340 0.001 0.000 0.228 62 L C 2.642 179.467 176.870 -0.076 0.000 1.086 62 L CA 2.189 57.000 54.840 -0.050 0.000 0.796 62 L CB -1.003 41.021 42.059 -0.058 0.000 0.900 62 L HN 0.424 nan 8.230 nan 0.000 0.439 63 Q N -1.599 118.091 119.800 -0.184 0.000 2.103 63 Q HA -0.309 4.032 4.340 0.001 0.000 0.213 63 Q C 1.964 177.928 176.000 -0.059 0.000 1.008 63 Q CA 2.801 58.502 55.803 -0.170 0.000 0.879 63 Q CB -0.546 28.009 28.738 -0.306 0.000 0.946 63 Q HN 0.624 nan 8.270 nan 0.000 0.413 64 T N 1.036 115.544 114.554 -0.076 0.000 2.607 64 T HA -0.251 4.099 4.350 0.001 0.000 0.267 64 T C 1.701 176.370 174.700 -0.052 0.000 1.049 64 T CA 1.777 63.840 62.100 -0.062 0.000 1.162 64 T CB -0.362 68.470 68.868 -0.059 0.000 0.863 64 T HN 0.390 nan 8.240 nan 0.000 0.424 65 Q N -0.441 119.342 119.800 -0.028 0.000 2.308 65 Q HA -0.214 4.127 4.340 0.001 0.000 0.209 65 Q C 2.095 178.090 176.000 -0.008 0.000 0.985 65 Q CA 1.655 57.448 55.803 -0.017 0.000 0.881 65 Q CB -0.254 28.491 28.738 0.013 0.000 0.917 65 Q HN 0.687 nan 8.270 nan 0.000 0.443 66 H N -0.060 118.965 119.070 -0.075 0.000 2.403 66 H HA 0.086 4.643 4.556 0.001 0.000 0.298 66 H C 1.890 177.167 175.328 -0.085 0.000 1.059 66 H CA 1.280 57.288 56.048 -0.066 0.000 1.363 66 H CB 0.089 29.812 29.762 -0.065 0.000 1.410 66 H HN 0.232 nan 8.280 nan 0.000 0.528 67 A N 0.618 123.417 122.820 -0.035 0.000 1.841 67 A HA -0.086 4.235 4.320 0.001 0.000 0.214 67 A C 2.284 179.735 177.584 -0.222 0.000 1.195 67 A CA 1.364 53.335 52.037 -0.110 0.000 0.611 67 A CB -1.050 17.901 19.000 -0.081 0.000 0.835 67 A HN 0.408 nan 8.150 nan 0.000 0.443 68 L N 0.251 121.317 121.223 -0.262 0.000 1.997 68 L HA -0.187 4.154 4.340 0.001 0.000 0.216 68 L C 2.605 179.213 176.870 -0.437 0.000 1.074 68 L CA 2.393 56.941 54.840 -0.486 0.000 0.763 68 L CB -1.216 40.602 42.059 -0.402 0.000 0.890 68 L HN 0.410 nan 8.230 nan 0.000 0.434 69 G N -1.423 107.249 108.800 -0.213 0.000 2.529 69 G HA2 -0.333 3.628 3.960 0.001 0.000 0.219 69 G HA3 -0.333 3.628 3.960 0.001 0.000 0.219 69 G C 1.370 176.199 174.900 -0.118 0.000 1.177 69 G CA 1.031 46.072 45.100 -0.098 0.000 0.773 69 G HN 0.425 nan 8.290 nan 0.000 0.573 70 D N 0.806 121.076 120.400 -0.217 0.000 2.117 70 D HA -0.026 4.615 4.640 0.001 0.000 0.197 70 D C 2.881 179.099 176.300 -0.137 0.000 0.987 70 D CA 1.208 55.101 54.000 -0.179 0.000 0.829 70 D CB -0.426 40.248 40.800 -0.210 0.000 0.961 70 D HN 0.298 nan 8.370 nan 0.000 0.460 71 A N 0.735 123.440 122.820 -0.193 0.000 1.851 71 A HA -0.173 4.148 4.320 0.001 0.000 0.216 71 A C 2.274 179.786 177.584 -0.119 0.000 1.195 71 A CA 1.133 53.054 52.037 -0.193 0.000 0.622 71 A CB -1.323 17.504 19.000 -0.289 0.000 0.831 71 A HN 0.245 nan 8.150 nan 0.000 0.444 72 F N 0.015 119.852 119.950 -0.188 0.000 2.154 72 F HA -0.272 4.255 4.527 0.001 0.000 0.301 72 F C 2.830 178.531 175.800 -0.165 0.000 1.087 72 F CA 0.470 58.347 58.000 -0.205 0.000 1.274 72 F CB -0.109 38.888 39.000 -0.004 0.000 1.009 72 F HN 0.345 nan 8.300 nan 0.000 0.485 73 A N -0.308 122.561 122.820 0.082 0.000 1.929 73 A HA -0.218 4.102 4.320 0.001 0.000 0.216 73 A C 1.631 179.201 177.584 -0.024 0.000 1.176 73 A CA 1.903 53.959 52.037 0.031 0.000 0.628 73 A CB -0.749 18.253 19.000 0.004 0.000 0.816 73 A HN 0.372 nan 8.150 nan 0.000 0.444 74 D N -0.486 119.873 120.400 -0.070 0.000 2.081 74 D HA -0.141 4.500 4.640 0.001 0.000 0.194 74 D C 1.724 177.951 176.300 -0.122 0.000 0.986 74 D CA 1.096 55.044 54.000 -0.086 0.000 0.837 74 D CB -0.226 40.515 40.800 -0.098 0.000 0.985 74 D HN 0.110 nan 8.370 nan 0.000 0.448 75 L N 0.607 121.676 121.223 -0.257 0.000 2.137 75 L HA -0.181 4.160 4.340 0.001 0.000 0.213 75 L C 2.446 179.198 176.870 -0.196 0.000 1.085 75 L CA 1.555 56.141 54.840 -0.422 0.000 0.760 75 L CB -1.327 40.027 42.059 -1.175 0.000 0.893 75 L HN 0.116 nan 8.230 nan 0.000 0.434 76 S N -1.703 113.942 115.700 -0.091 0.000 2.382 76 S HA -0.197 4.273 4.470 0.001 0.000 0.228 76 S C 1.881 176.534 174.600 0.088 0.000 1.027 76 S CA 1.159 59.441 58.200 0.136 0.000 0.991 76 S CB 0.004 63.281 63.200 0.128 0.000 0.823 76 S HN 0.514 nan 8.310 nan 0.000 0.469 77 Q N 0.791 120.609 119.800 0.030 0.000 2.163 77 Q HA 0.173 4.513 4.340 0.001 0.000 0.198 77 Q C 1.408 177.423 176.000 0.025 0.000 0.954 77 Q CA 0.907 56.725 55.803 0.024 0.000 0.851 77 Q CB -0.299 28.443 28.738 0.007 0.000 0.928 77 Q HN 0.534 nan 8.270 nan 0.000 0.459 78 K N 0.768 121.177 120.400 0.015 0.000 2.551 78 K HA 0.170 4.490 4.320 0.001 0.000 0.204 78 K C -0.328 176.304 176.600 0.052 0.000 1.033 78 K CA 0.023 56.322 56.287 0.020 0.000 1.187 78 K CB 0.449 32.948 32.500 -0.001 0.000 0.900 78 K HN -0.123 nan 8.250 nan 0.000 0.499 79 S N 0.763 116.515 115.700 0.086 0.000 2.397 79 S HA 0.172 4.643 4.470 0.001 0.000 0.190 79 S C -2.432 172.227 174.600 0.098 0.000 1.100 79 S CA -0.785 57.486 58.200 0.119 0.000 1.150 79 S CB 1.575 64.915 63.200 0.233 0.000 1.302 79 S HN -0.029 nan 8.310 nan 0.000 0.417 80 P HA -0.075 nan 4.420 nan 0.000 0.222 80 P C 0.901 178.210 177.300 0.016 0.000 1.147 80 P CA 0.929 64.048 63.100 0.032 0.000 0.790 80 P CB 0.174 31.885 31.700 0.018 0.000 0.780 81 E N -0.375 119.834 120.200 0.016 0.000 2.110 81 E HA -0.103 4.247 4.350 0.001 0.000 0.193 81 E C 1.043 177.620 176.600 -0.038 0.000 0.988 81 E CA 1.019 57.413 56.400 -0.011 0.000 0.804 81 E CB -0.812 28.884 29.700 -0.008 0.000 0.745 81 E HN 0.288 nan 8.360 nan 0.000 0.458 82 L N 0.728 121.935 121.223 -0.025 0.000 3.202 82 L HA 0.241 4.581 4.340 0.001 0.000 0.278 82 L C 1.694 178.555 176.870 -0.014 0.000 1.268 82 L CA -0.193 54.581 54.840 -0.110 0.000 1.034 82 L CB 0.267 42.144 42.059 -0.303 0.000 1.407 82 L HN 0.052 nan 8.230 nan 0.000 0.581 83 Q N 1.476 121.294 119.800 0.031 0.000 2.124 83 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 83 Q C 1.647 177.665 176.000 0.030 0.000 0.977 83 Q CA 2.269 58.110 55.803 0.063 0.000 0.850 83 Q CB 0.278 29.037 28.738 0.034 0.000 0.901 83 Q HN 0.742 nan 8.270 nan 0.000 0.429 84 E N -0.597 119.581 120.200 -0.037 0.000 2.170 84 E HA -0.131 4.220 4.350 0.001 0.000 0.191 84 E C 1.601 178.151 176.600 -0.082 0.000 0.981 84 E CA 0.796 57.146 56.400 -0.083 0.000 0.830 84 E CB -0.002 29.613 29.700 -0.141 0.000 0.775 84 E HN 0.326 nan 8.360 nan 0.000 0.470 85 E N 1.112 121.246 120.200 -0.109 0.000 2.015 85 E HA -0.075 4.275 4.350 0.001 0.000 0.191 85 E C 1.710 178.246 176.600 -0.106 0.000 0.991 85 E CA 1.242 57.556 56.400 -0.143 0.000 0.802 85 E CB -0.383 29.136 29.700 -0.302 0.000 0.759 85 E HN 0.246 nan 8.360 nan 0.000 0.447 86 F N 0.402 120.280 119.950 -0.121 0.000 2.095 86 F HA -0.151 4.377 4.527 0.001 0.000 0.298 86 F C 2.406 178.154 175.800 -0.086 0.000 1.104 86 F CA 0.861 58.745 58.000 -0.193 0.000 1.232 86 F CB -0.421 38.524 39.000 -0.092 0.000 0.987 86 F HN 0.187 nan 8.300 nan 0.000 0.475 87 G N -1.633 107.283 108.800 0.194 0.000 2.448 87 G HA2 -0.282 3.678 3.960 0.001 0.000 0.219 87 G HA3 -0.282 3.678 3.960 0.001 0.000 0.219 87 G C 1.437 176.448 174.900 0.184 0.000 1.127 87 G CA 0.333 45.523 45.100 0.151 0.000 0.766 87 G HN 0.435 nan 8.290 nan 0.000 0.552 88 Y N 0.917 121.212 120.300 -0.008 0.000 2.200 88 Y HA -0.146 4.405 4.550 0.001 0.000 0.290 88 Y C 2.863 178.755 175.900 -0.013 0.000 1.137 88 Y CA 0.838 58.925 58.100 -0.023 0.000 1.163 88 Y CB 0.219 38.647 38.460 -0.053 0.000 0.988 88 Y HN 0.162 nan 8.280 nan 0.000 0.518 89 N N 0.391 119.130 118.700 0.065 0.000 2.135 89 N HA -0.142 4.598 4.740 0.001 0.000 0.186 89 N C 1.946 177.552 175.510 0.161 0.000 1.027 89 N CA 1.156 54.211 53.050 0.009 0.000 0.849 89 N CB -0.675 37.684 38.487 -0.212 0.000 1.002 89 N HN 0.396 nan 8.380 nan 0.000 0.425 90 A N 2.093 125.041 122.820 0.213 0.000 1.884 90 A HA -0.198 4.123 4.320 0.001 0.000 0.219 90 A C 1.990 179.641 177.584 0.112 0.000 1.197 90 A CA 1.587 53.755 52.037 0.217 0.000 0.637 90 A CB -0.491 18.612 19.000 0.171 0.000 0.827 90 A HN 0.175 nan 8.150 nan 0.000 0.450 91 E N -0.708 119.546 120.200 0.089 0.000 2.204 91 E HA -0.097 4.253 4.350 0.001 0.000 0.195 91 E C 2.034 178.645 176.600 0.019 0.000 0.990 91 E CA 1.475 57.907 56.400 0.052 0.000 0.821 91 E CB -0.739 29.002 29.700 0.068 0.000 0.750 91 E HN 0.626 nan 8.360 nan 0.000 0.477 92 T N 0.654 115.211 114.554 0.004 0.000 2.852 92 T HA -0.086 4.264 4.350 0.001 0.000 0.256 92 T C 1.709 176.406 174.700 -0.005 0.000 1.038 92 T CA 0.780 62.858 62.100 -0.036 0.000 1.141 92 T CB -0.005 68.808 68.868 -0.092 0.000 0.869 92 T HN -0.037 nan 8.240 nan 0.000 0.439 93 Q N 0.911 120.736 119.800 0.043 0.000 2.439 93 Q HA 0.089 4.430 4.340 0.001 0.000 0.211 93 Q C 1.915 177.925 176.000 0.017 0.000 0.978 93 Q CA 1.174 57.001 55.803 0.041 0.000 0.897 93 Q CB -0.046 28.739 28.738 0.078 0.000 0.956 93 Q HN 0.386 nan 8.270 nan 0.000 0.483 94 K N -1.333 119.076 120.400 0.014 0.000 2.242 94 K HA 0.028 4.349 4.320 0.001 0.000 0.200 94 K C 1.569 178.179 176.600 0.017 0.000 1.050 94 K CA 0.188 56.481 56.287 0.010 0.000 0.981 94 K CB 0.138 32.639 32.500 0.001 0.000 0.795 94 K HN 0.111 nan 8.250 nan 0.000 0.477 95 L N 1.577 122.800 121.223 0.001 0.000 2.044 95 L HA -0.074 4.266 4.340 0.001 0.000 0.205 95 L C 1.809 178.671 176.870 -0.013 0.000 1.075 95 L CA 1.410 56.243 54.840 -0.011 0.000 0.747 95 L CB -0.302 41.735 42.059 -0.036 0.000 0.903 95 L HN 0.078 nan 8.230 nan 0.000 0.435 96 L N -1.204 120.005 121.223 -0.022 0.000 1.956 96 L HA -0.359 3.981 4.340 0.001 0.000 0.216 96 L C 2.816 179.725 176.870 0.066 0.000 1.073 96 L CA 1.780 56.616 54.840 -0.008 0.000 0.762 96 L CB -1.251 40.800 42.059 -0.013 0.000 0.889 96 L HN 0.531 nan 8.230 nan 0.000 0.433 97 C N 0.654 119.988 119.300 0.057 0.000 2.318 97 C HA -0.341 4.120 4.460 0.001 0.000 0.272 97 C C 3.062 178.090 174.990 0.063 0.000 1.156 97 C CA 2.165 61.223 59.018 0.066 0.000 1.783 97 C CB -0.839 26.954 27.740 0.088 0.000 2.023 97 C HN 0.543 nan 8.230 nan 0.000 0.437 98 K N 0.156 120.590 120.400 0.057 0.000 2.074 98 K HA -0.228 4.093 4.320 0.001 0.000 0.209 98 K C 1.779 178.407 176.600 0.047 0.000 1.048 98 K CA 2.472 58.786 56.287 0.045 0.000 0.926 98 K CB -0.551 31.971 32.500 0.036 0.000 0.713 98 K HN 0.760 nan 8.250 nan 0.000 0.444 99 N N -0.928 117.811 118.700 0.066 0.000 2.331 99 N HA -0.067 4.674 4.740 0.001 0.000 0.180 99 N C 1.377 176.985 175.510 0.163 0.000 1.019 99 N CA 0.603 53.718 53.050 0.108 0.000 0.881 99 N CB 0.041 38.578 38.487 0.084 0.000 0.972 99 N HN 0.294 nan 8.380 nan 0.000 0.435 100 G N 0.139 109.022 108.800 0.139 0.000 3.181 100 G HA2 -0.042 3.918 3.960 0.001 0.000 0.219 100 G HA3 -0.042 3.918 3.960 0.001 0.000 0.219 100 G C 0.901 175.774 174.900 -0.046 0.000 1.182 100 G CA -0.072 45.011 45.100 -0.030 0.000 0.791 100 G HN 0.335 nan 8.290 nan 0.000 0.537 101 E N -0.341 119.858 120.200 -0.002 0.000 2.251 101 E HA -0.026 4.325 4.350 0.001 0.000 0.194 101 E C 2.133 178.728 176.600 -0.009 0.000 0.964 101 E CA 0.575 56.977 56.400 0.005 0.000 0.868 101 E CB 0.167 29.876 29.700 0.016 0.000 0.828 101 E HN 0.233 nan 8.360 nan 0.000 0.481 102 T N 1.864 116.411 114.554 -0.011 0.000 2.995 102 T HA -0.062 4.289 4.350 0.001 0.000 0.269 102 T C 1.784 176.457 174.700 -0.046 0.000 1.091 102 T CA 0.470 62.560 62.100 -0.017 0.000 1.128 102 T CB 0.013 68.881 68.868 -0.001 0.000 0.891 102 T HN -0.005 nan 8.240 nan 0.000 0.492 103 L N 0.997 122.155 121.223 -0.108 0.000 2.068 103 L HA 0.220 4.560 4.340 0.001 0.000 0.204 103 L C 2.077 178.886 176.870 -0.101 0.000 1.076 103 L CA 1.296 56.022 54.840 -0.191 0.000 0.753 103 L CB -0.920 40.846 42.059 -0.487 0.000 0.910 103 L HN 0.096 nan 8.230 nan 0.000 0.439 104 L N 0.311 121.490 121.223 -0.073 0.000 2.013 104 L HA -0.091 4.249 4.340 0.001 0.000 0.212 104 L C 2.366 179.258 176.870 0.036 0.000 1.073 104 L CA 2.242 57.081 54.840 -0.002 0.000 0.753 104 L CB -1.603 40.473 42.059 0.028 0.000 0.890 104 L HN 0.371 nan 8.230 nan 0.000 0.432 105 G N -1.397 107.418 108.800 0.025 0.000 2.442 105 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 105 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 105 G C 1.592 176.551 174.900 0.098 0.000 1.141 105 G CA 0.932 46.058 45.100 0.044 0.000 0.763 105 G HN 0.657 nan 8.290 nan 0.000 0.554 106 A N 0.038 122.909 122.820 0.086 0.000 1.898 106 A HA 0.126 4.446 4.320 0.001 0.000 0.216 106 A C 2.573 180.339 177.584 0.304 0.000 1.181 106 A CA 1.724 53.862 52.037 0.169 0.000 0.620 106 A CB -0.505 18.534 19.000 0.066 0.000 0.819 106 A HN 0.258 nan 8.150 nan 0.000 0.442 107 V N 0.967 121.022 119.914 0.235 0.000 2.515 107 V HA -0.213 3.907 4.120 0.001 0.000 0.250 107 V C 2.237 178.506 176.094 0.292 0.000 1.058 107 V CA 1.877 64.375 62.300 0.330 0.000 1.064 107 V CB -0.914 31.052 31.823 0.239 0.000 0.675 107 V HN 0.537 nan 8.190 nan 0.000 0.461 108 N N -0.107 118.717 118.700 0.207 0.000 2.120 108 N HA -0.158 4.583 4.740 0.001 0.000 0.188 108 N C 1.740 177.377 175.510 0.211 0.000 1.024 108 N CA 1.448 54.592 53.050 0.156 0.000 0.852 108 N CB -0.376 38.176 38.487 0.108 0.000 1.003 108 N HN 0.489 nan 8.380 nan 0.000 0.424 109 F N 1.125 121.138 119.950 0.104 0.000 2.171 109 F HA -0.129 4.398 4.527 0.001 0.000 0.300 109 F C 2.132 178.008 175.800 0.127 0.000 1.090 109 F CA 0.782 58.840 58.000 0.096 0.000 1.293 109 F CB -0.650 38.412 39.000 0.103 0.000 1.013 109 F HN -0.070 nan 8.300 nan 0.000 0.486 110 F N 0.077 120.021 119.950 -0.009 0.000 2.075 110 F HA -0.157 4.371 4.527 0.001 0.000 0.297 110 F C 2.220 177.899 175.800 -0.202 0.000 1.113 110 F CA 1.868 59.782 58.000 -0.144 0.000 1.218 110 F CB -0.938 38.067 39.000 0.007 0.000 0.984 110 F HN -0.191 nan 8.300 nan 0.000 0.472 111 V N 0.249 120.129 119.914 -0.057 0.000 2.343 111 V HA -0.306 3.815 4.120 0.001 0.000 0.247 111 V C 2.709 178.678 176.094 -0.208 0.000 1.051 111 V CA 2.173 64.374 62.300 -0.166 0.000 1.036 111 V CB -1.053 30.760 31.823 -0.016 0.000 0.654 111 V HN 0.607 nan 8.190 nan 0.000 0.451 112 S N -1.076 114.536 115.700 -0.146 0.000 2.406 112 S HA -0.144 4.327 4.470 0.001 0.000 0.228 112 S C 2.063 176.538 174.600 -0.207 0.000 1.020 112 S CA 1.521 59.642 58.200 -0.132 0.000 0.965 112 S CB -0.295 62.877 63.200 -0.047 0.000 0.798 112 S HN 0.481 nan 8.310 nan 0.000 0.488 113 S N 1.898 117.390 115.700 -0.346 0.000 2.356 113 S HA 0.138 4.608 4.470 0.001 0.000 0.223 113 S C 1.730 176.137 174.600 -0.322 0.000 1.032 113 S CA 1.458 59.428 58.200 -0.384 0.000 1.005 113 S CB -0.494 62.344 63.200 -0.603 0.000 0.867 113 S HN 0.541 nan 8.310 nan 0.000 0.449 114 I N 2.061 122.375 120.570 -0.427 0.000 2.676 114 I HA -0.111 4.060 4.170 0.001 0.000 0.259 114 I C 2.358 178.335 176.117 -0.233 0.000 1.194 114 I CA 0.554 61.623 61.300 -0.386 0.000 1.473 114 I CB -0.280 37.334 38.000 -0.643 0.000 1.096 114 I HN 0.356 nan 8.210 nan 0.000 0.443 115 N N 0.572 119.145 118.700 -0.212 0.000 2.216 115 N HA -0.138 4.603 4.740 0.001 0.000 0.183 115 N C 1.689 177.144 175.510 -0.092 0.000 1.017 115 N CA 1.572 54.545 53.050 -0.129 0.000 0.861 115 N CB 0.139 38.560 38.487 -0.110 0.000 0.986 115 N HN 0.191 nan 8.380 nan 0.000 0.428 116 T N 1.846 116.340 114.554 -0.101 0.000 2.746 116 T HA -0.120 4.231 4.350 0.001 0.000 0.267 116 T C 1.916 176.582 174.700 -0.057 0.000 1.039 116 T CA 0.816 62.875 62.100 -0.068 0.000 1.142 116 T CB -0.267 68.561 68.868 -0.068 0.000 0.866 116 T HN 0.153 nan 8.240 nan 0.000 0.444 117 L N 1.170 122.350 121.223 -0.072 0.000 1.989 117 L HA -0.048 4.293 4.340 0.001 0.000 0.211 117 L C 2.390 179.248 176.870 -0.021 0.000 1.071 117 L CA 1.668 56.481 54.840 -0.045 0.000 0.749 117 L CB -0.787 41.248 42.059 -0.040 0.000 0.890 117 L HN 0.064 nan 8.230 nan 0.000 0.431 118 V N -0.983 118.923 119.914 -0.013 0.000 2.255 118 V HA -0.259 3.862 4.120 0.001 0.000 0.243 118 V C 2.489 178.573 176.094 -0.017 0.000 1.038 118 V CA 2.245 64.543 62.300 -0.003 0.000 1.008 118 V CB -0.828 31.001 31.823 0.010 0.000 0.645 118 V HN 0.522 nan 8.190 nan 0.000 0.449 119 T N -0.844 113.695 114.554 -0.024 0.000 2.788 119 T HA -0.212 4.139 4.350 0.001 0.000 0.268 119 T C 1.844 176.535 174.700 -0.015 0.000 1.044 119 T CA 2.112 64.200 62.100 -0.021 0.000 1.139 119 T CB -0.011 68.841 68.868 -0.027 0.000 0.867 119 T HN 0.453 nan 8.240 nan 0.000 0.454 120 K N -0.434 119.957 120.400 -0.016 0.000 2.274 120 K HA 0.033 4.353 4.320 0.001 0.000 0.219 120 K C 2.397 178.997 176.600 0.001 0.000 1.058 120 K CA 0.817 57.100 56.287 -0.006 0.000 0.920 120 K CB -0.194 32.303 32.500 -0.006 0.000 1.124 120 K HN 0.094 nan 8.250 nan 0.000 0.464 121 T N 2.011 116.564 114.554 -0.002 0.000 2.684 121 T HA -0.163 4.188 4.350 0.001 0.000 0.267 121 T C 1.934 176.635 174.700 0.000 0.000 1.036 121 T CA 1.828 63.931 62.100 0.005 0.000 1.148 121 T CB -0.157 68.701 68.868 -0.017 0.000 0.863 121 T HN 0.232 nan 8.240 nan 0.000 0.436 122 M N 0.431 120.022 119.600 -0.016 0.000 2.254 122 M HA 0.012 4.493 4.480 0.001 0.000 0.265 122 M C 2.447 178.740 176.300 -0.012 0.000 1.066 122 M CA 0.996 56.281 55.300 -0.025 0.000 1.123 122 M CB -0.202 32.370 32.600 -0.047 0.000 1.388 122 M HN 0.036 nan 8.290 nan 0.000 0.425 123 E N 0.655 120.851 120.200 -0.007 0.000 2.106 123 E HA -0.189 4.162 4.350 0.001 0.000 0.192 123 E C 1.397 178.002 176.600 0.008 0.000 0.984 123 E CA 1.296 57.695 56.400 -0.001 0.000 0.806 123 E CB -0.302 29.397 29.700 -0.002 0.000 0.750 123 E HN 0.465 nan 8.360 nan 0.000 0.458 124 D N -0.399 120.010 120.400 0.014 0.000 2.097 124 D HA -0.124 4.517 4.640 0.001 0.000 0.195 124 D C 1.717 178.032 176.300 0.025 0.000 0.989 124 D CA 2.011 56.025 54.000 0.023 0.000 0.827 124 D CB -0.003 40.818 40.800 0.035 0.000 0.966 124 D HN 0.036 nan 8.370 nan 0.000 0.456 125 T N 0.189 114.759 114.554 0.027 0.000 2.674 125 T HA -0.105 4.245 4.350 0.001 0.000 0.265 125 T C 2.065 176.779 174.700 0.022 0.000 1.039 125 T CA 0.999 63.114 62.100 0.025 0.000 1.150 125 T CB -0.432 68.448 68.868 0.020 0.000 0.864 125 T HN 0.156 nan 8.240 nan 0.000 0.427 126 L N 0.824 122.056 121.223 0.015 0.000 2.187 126 L HA -0.097 4.243 4.340 0.001 0.000 0.213 126 L C 2.727 179.616 176.870 0.030 0.000 1.100 126 L CA 0.884 55.737 54.840 0.021 0.000 0.765 126 L CB -0.558 41.506 42.059 0.009 0.000 0.904 126 L HN 0.311 nan 8.230 nan 0.000 0.437 127 M N -0.408 119.207 119.600 0.025 0.000 2.159 127 M HA -0.171 4.310 4.480 0.001 0.000 0.263 127 M C 2.009 178.332 176.300 0.038 0.000 1.063 127 M CA 1.955 57.270 55.300 0.026 0.000 1.110 127 M CB -0.508 32.103 32.600 0.019 0.000 1.374 127 M HN 0.189 nan 8.290 nan 0.000 0.411 128 T N 0.071 114.649 114.554 0.041 0.000 2.985 128 T HA -0.008 4.342 4.350 0.001 0.000 0.266 128 T C 1.830 176.589 174.700 0.098 0.000 1.076 128 T CA 0.890 63.022 62.100 0.053 0.000 1.135 128 T CB -0.151 68.735 68.868 0.029 0.000 0.890 128 T HN 0.222 nan 8.240 nan 0.000 0.480 129 V N 1.546 121.518 119.914 0.096 0.000 2.515 129 V HA -0.123 3.997 4.120 0.001 0.000 0.250 129 V C 2.365 178.568 176.094 0.182 0.000 1.058 129 V CA 1.500 63.900 62.300 0.167 0.000 1.064 129 V CB -0.401 31.489 31.823 0.112 0.000 0.675 129 V HN 0.462 nan 8.190 nan 0.000 0.461 130 K N -0.537 119.923 120.400 0.100 0.000 2.103 130 K HA -0.137 4.183 4.320 0.001 0.000 0.204 130 K C 2.268 178.900 176.600 0.054 0.000 1.052 130 K CA 1.105 57.429 56.287 0.062 0.000 0.945 130 K CB -0.136 32.386 32.500 0.036 0.000 0.722 130 K HN 0.492 nan 8.250 nan 0.000 0.443 131 Q N -0.268 119.577 119.800 0.076 0.000 2.050 131 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 131 Q C 1.986 178.043 176.000 0.095 0.000 0.980 131 Q CA 1.774 57.618 55.803 0.069 0.000 0.840 131 Q CB -0.224 28.555 28.738 0.069 0.000 0.898 131 Q HN 0.384 nan 8.270 nan 0.000 0.424 132 Y N 1.665 121.991 120.300 0.043 0.000 2.145 132 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 132 Y C 1.661 177.628 175.900 0.111 0.000 1.145 132 Y CA 1.821 59.967 58.100 0.076 0.000 1.148 132 Y CB -0.157 38.334 38.460 0.052 0.000 0.981 132 Y HN 0.068 nan 8.280 nan 0.000 0.507 133 E N 0.418 120.410 120.200 -0.346 0.000 2.110 133 E HA -0.188 4.162 4.350 0.001 0.000 0.193 133 E C 2.401 178.870 176.600 -0.218 0.000 0.988 133 E CA 1.011 57.176 56.400 -0.391 0.000 0.804 133 E CB -0.342 29.271 29.700 -0.145 0.000 0.745 133 E HN 0.615 nan 8.360 nan 0.000 0.458 134 A N 1.585 124.342 122.820 -0.105 0.000 1.877 134 A HA -0.116 4.204 4.320 0.001 0.000 0.216 134 A C 2.416 179.971 177.584 -0.047 0.000 1.186 134 A CA 1.699 53.702 52.037 -0.056 0.000 0.620 134 A CB -0.666 18.323 19.000 -0.018 0.000 0.822 134 A HN 0.295 nan 8.150 nan 0.000 0.443 135 A N -0.603 122.203 122.820 -0.024 0.000 1.902 135 A HA -0.165 4.156 4.320 0.001 0.000 0.217 135 A C 2.291 179.875 177.584 0.000 0.000 1.181 135 A CA 1.626 53.686 52.037 0.038 0.000 0.623 135 A CB -0.527 18.549 19.000 0.127 0.000 0.818 135 A HN 0.490 nan 8.150 nan 0.000 0.443 136 R N -0.779 119.648 120.500 -0.121 0.000 2.081 136 R HA -0.121 4.219 4.340 0.001 0.000 0.235 136 R C 1.791 177.971 176.300 -0.199 0.000 1.131 136 R CA 1.527 57.431 56.100 -0.327 0.000 0.960 136 R CB -0.385 29.665 30.300 -0.417 0.000 0.856 136 R HN 0.411 nan 8.270 nan 0.000 0.436 137 L N 1.244 122.385 121.223 -0.138 0.000 2.093 137 L HA -0.081 4.259 4.340 0.001 0.000 0.208 137 L C 2.113 178.957 176.870 -0.044 0.000 1.085 137 L CA 1.613 56.401 54.840 -0.088 0.000 0.755 137 L CB -0.902 41.113 42.059 -0.072 0.000 0.904 137 L HN 0.203 nan 8.230 nan 0.000 0.435 138 E N -1.689 118.504 120.200 -0.012 0.000 2.072 138 E HA -0.270 4.081 4.350 0.001 0.000 0.191 138 E C 2.093 178.747 176.600 0.090 0.000 0.985 138 E CA 1.119 57.537 56.400 0.030 0.000 0.801 138 E CB -0.239 29.479 29.700 0.030 0.000 0.750 138 E HN 0.418 nan 8.360 nan 0.000 0.452 139 Y N 2.243 122.506 120.300 -0.062 0.000 2.181 139 Y HA -0.226 4.325 4.550 0.001 0.000 0.288 139 Y C 1.647 177.551 175.900 0.005 0.000 1.146 139 Y CA 1.628 59.715 58.100 -0.022 0.000 1.164 139 Y CB -0.143 38.212 38.460 -0.176 0.000 0.982 139 Y HN -0.046 nan 8.280 nan 0.000 0.515 140 D N -0.059 120.232 120.400 -0.181 0.000 2.117 140 D HA -0.139 4.501 4.640 0.001 0.000 0.197 140 D C 2.289 178.482 176.300 -0.178 0.000 0.987 140 D CA 1.523 55.371 54.000 -0.254 0.000 0.829 140 D CB -0.544 40.163 40.800 -0.156 0.000 0.961 140 D HN 0.454 nan 8.370 nan 0.000 0.460 141 A N -0.093 122.678 122.820 -0.083 0.000 1.930 141 A HA -0.195 4.126 4.320 0.001 0.000 0.217 141 A C 2.163 179.730 177.584 -0.029 0.000 1.175 141 A CA 1.152 53.160 52.037 -0.048 0.000 0.627 141 A CB -0.908 18.086 19.000 -0.010 0.000 0.815 141 A HN 0.351 nan 8.150 nan 0.000 0.443 142 Y N 1.453 121.679 120.300 -0.124 0.000 2.163 142 Y HA -0.238 4.313 4.550 0.001 0.000 0.288 142 Y C 2.515 178.325 175.900 -0.151 0.000 1.136 142 Y CA 2.209 60.249 58.100 -0.100 0.000 1.147 142 Y CB -0.374 38.062 38.460 -0.039 0.000 0.987 142 Y HN 0.411 nan 8.280 nan 0.000 0.509 143 R N -0.985 119.264 120.500 -0.418 0.000 2.189 143 R HA -0.073 4.267 4.340 0.001 0.000 0.223 143 R C 1.629 177.719 176.300 -0.349 0.000 1.092 143 R CA 1.723 57.514 56.100 -0.515 0.000 0.989 143 R CB -0.864 29.112 30.300 -0.540 0.000 0.876 143 R HN 0.234 nan 8.270 nan 0.000 0.457 144 T N 1.159 115.557 114.554 -0.260 0.000 2.896 144 T HA -0.125 4.225 4.350 0.001 0.000 0.263 144 T C 1.199 175.801 174.700 -0.163 0.000 1.050 144 T CA 1.501 63.494 62.100 -0.178 0.000 1.140 144 T CB -0.325 68.465 68.868 -0.130 0.000 0.877 144 T HN 0.382 nan 8.240 nan 0.000 0.457 145 D N 0.998 121.294 120.400 -0.172 0.000 2.117 145 D HA -0.087 4.554 4.640 0.001 0.000 0.197 145 D C 1.992 178.188 176.300 -0.173 0.000 0.987 145 D CA 0.839 54.756 54.000 -0.138 0.000 0.829 145 D CB -0.390 40.350 40.800 -0.101 0.000 0.961 145 D HN 0.135 nan 8.370 nan 0.000 0.460 146 L N 0.811 121.866 121.223 -0.281 0.000 2.046 146 L HA -0.090 4.251 4.340 0.001 0.000 0.208 146 L C 2.408 179.177 176.870 -0.167 0.000 1.077 146 L CA 1.623 56.306 54.840 -0.261 0.000 0.747 146 L CB -0.680 41.143 42.059 -0.393 0.000 0.896 146 L HN 0.106 nan 8.230 nan 0.000 0.432 147 E N -0.599 119.505 120.200 -0.160 0.000 2.051 147 E HA -0.235 4.116 4.350 0.001 0.000 0.192 147 E C 1.777 178.327 176.600 -0.084 0.000 0.991 147 E CA 1.339 57.672 56.400 -0.111 0.000 0.799 147 E CB -0.117 29.519 29.700 -0.107 0.000 0.748 147 E HN 0.642 nan 8.360 nan 0.000 0.449 148 E N 0.369 120.519 120.200 -0.083 0.000 2.512 148 E HA -0.119 4.231 4.350 0.001 0.000 0.195 148 E C 1.443 178.009 176.600 -0.055 0.000 1.083 148 E CA 0.295 56.658 56.400 -0.062 0.000 0.873 148 E CB 0.225 29.891 29.700 -0.057 0.000 0.897 148 E HN 0.154 nan 8.360 nan 0.000 0.514 149 L N 0.429 121.613 121.223 -0.065 0.000 2.470 149 L HA 0.147 4.488 4.340 0.001 0.000 0.219 149 L C 1.964 178.807 176.870 -0.046 0.000 1.071 149 L CA 0.865 55.674 54.840 -0.053 0.000 0.850 149 L CB 0.271 42.293 42.059 -0.062 0.000 1.040 149 L HN -0.004 nan 8.230 nan 0.000 0.475 150 S N -0.161 115.508 115.700 -0.052 0.000 2.383 150 S HA -0.016 4.455 4.470 0.001 0.000 0.227 150 S C 0.881 175.461 174.600 -0.033 0.000 1.026 150 S CA 0.379 58.554 58.200 -0.042 0.000 0.981 150 S CB -0.256 62.916 63.200 -0.046 0.000 0.818 150 S HN 0.125 nan 8.310 nan 0.000 0.472 151 L N 2.324 123.525 121.223 -0.035 0.000 2.388 151 L HA 0.376 4.717 4.340 0.001 0.000 0.252 151 L C 0.973 177.828 176.870 -0.025 0.000 1.357 151 L CA 0.205 55.028 54.840 -0.029 0.000 1.214 151 L CB -1.014 41.027 42.059 -0.031 0.000 1.392 151 L HN 0.320 nan 8.230 nan 0.000 0.432 152 G N 1.154 109.941 108.800 -0.021 0.000 2.947 152 G HA2 0.191 4.152 3.960 0.001 0.000 0.115 152 G HA3 0.191 4.152 3.960 0.001 0.000 0.115 152 G C -1.906 172.985 174.900 -0.015 0.000 1.214 152 G CA -0.231 44.858 45.100 -0.018 0.000 1.324 152 G HN 0.221 nan 8.290 nan 0.000 0.645 153 P HA 0.234 nan 4.420 nan 0.000 0.252 153 P C 0.138 177.432 177.300 -0.011 0.000 1.265 153 P CA 0.195 63.289 63.100 -0.010 0.000 0.775 153 P CB 0.120 31.815 31.700 -0.009 0.000 1.128 154 R N 1.000 121.492 120.500 -0.013 0.000 0.970 154 R HA -0.114 4.227 4.340 0.001 0.000 0.431 154 R C -1.794 174.498 176.300 -0.013 0.000 1.364 154 R CA 0.771 56.863 56.100 -0.013 0.000 1.167 154 R CB -1.687 28.607 30.300 -0.010 0.000 3.395 154 R HN 0.197 nan 8.270 nan 0.000 0.514 155 D N 1.791 122.182 120.400 -0.015 0.000 2.729 155 D HA 0.233 4.873 4.640 0.001 0.000 0.140 155 D C -1.337 174.953 176.300 -0.018 0.000 1.073 155 D CA 0.464 54.456 54.000 -0.014 0.000 1.511 155 D CB 0.576 41.367 40.800 -0.015 0.000 1.590 155 D HN 0.669 nan 8.370 nan 0.000 0.741 156 A N 1.572 124.384 122.820 -0.014 0.000 3.297 156 A HA 0.663 4.983 4.320 0.001 0.000 0.304 156 A C 0.588 178.167 177.584 -0.008 0.000 0.963 156 A CA -0.023 52.005 52.037 -0.014 0.000 0.935 156 A CB 0.639 19.631 19.000 -0.014 0.000 1.093 156 A HN 0.328 nan 8.150 nan 0.000 0.480 175 K N 0.173 120.561 120.400 -0.022 0.000 2.032 175 K HA -0.186 4.135 4.320 0.001 0.000 0.209 175 K C 2.231 178.856 176.600 0.042 0.000 1.048 175 K CA 1.465 57.755 56.287 0.005 0.000 0.927 175 K CB -0.140 32.368 32.500 0.013 0.000 0.712 175 K HN 0.152 nan 8.250 nan 0.000 0.441 176 Y N 1.810 122.067 120.300 -0.071 0.000 2.165 176 Y HA -0.190 4.360 4.550 0.001 0.000 0.286 176 Y C 1.634 177.534 175.900 0.001 0.000 1.155 176 Y CA 1.954 60.029 58.100 -0.043 0.000 1.164 176 Y CB -0.244 38.126 38.460 -0.150 0.000 0.978 176 Y HN 0.197 nan 8.280 nan 0.000 0.513 177 E N 0.130 120.097 120.200 -0.388 0.000 2.106 177 E HA -0.192 4.159 4.350 0.001 0.000 0.192 177 E C 2.199 178.648 176.600 -0.250 0.000 0.984 177 E CA 1.108 57.244 56.400 -0.440 0.000 0.806 177 E CB -0.136 29.398 29.700 -0.277 0.000 0.750 177 E HN 0.460 nan 8.360 nan 0.000 0.458 178 K N 0.639 120.952 120.400 -0.145 0.000 2.025 178 K HA -0.160 4.160 4.320 0.001 0.000 0.207 178 K C 2.041 178.591 176.600 -0.084 0.000 1.049 178 K CA 0.774 57.003 56.287 -0.097 0.000 0.933 178 K CB 0.071 32.536 32.500 -0.059 0.000 0.714 178 K HN 0.009 nan 8.250 nan 0.000 0.438 179 L N 1.745 122.944 121.223 -0.039 0.000 2.046 179 L HA -0.116 4.225 4.340 0.001 0.000 0.208 179 L C 2.529 179.373 176.870 -0.044 0.000 1.077 179 L CA 1.570 56.425 54.840 0.025 0.000 0.747 179 L CB -1.108 41.044 42.059 0.154 0.000 0.896 179 L HN 0.261 nan 8.230 nan 0.000 0.432 180 R N -0.586 119.848 120.500 -0.110 0.000 2.117 180 R HA -0.178 4.163 4.340 0.001 0.000 0.243 180 R C 2.138 178.255 176.300 -0.304 0.000 1.143 180 R CA 1.610 57.506 56.100 -0.341 0.000 0.968 180 R CB -0.466 29.588 30.300 -0.410 0.000 0.863 180 R HN 0.448 nan 8.270 nan 0.000 0.444 181 G N 0.128 108.803 108.800 -0.208 0.000 2.394 181 G HA2 -0.203 3.758 3.960 0.001 0.000 0.215 181 G HA3 -0.203 3.758 3.960 0.001 0.000 0.215 181 G C 0.853 175.675 174.900 -0.130 0.000 1.165 181 G CA 0.730 45.736 45.100 -0.157 0.000 0.784 181 G HN 0.319 nan 8.290 nan 0.000 0.535 182 D N 0.602 120.935 120.400 -0.111 0.000 2.117 182 D HA -0.136 4.505 4.640 0.001 0.000 0.197 182 D C 2.928 179.174 176.300 -0.090 0.000 0.987 182 D CA 1.650 55.600 54.000 -0.082 0.000 0.829 182 D CB -0.535 40.234 40.800 -0.052 0.000 0.961 182 D HN 0.365 nan 8.370 nan 0.000 0.460 183 V N -0.725 119.107 119.914 -0.137 0.000 2.548 183 V HA 0.016 4.136 4.120 0.001 0.000 0.249 183 V C 2.287 178.301 176.094 -0.133 0.000 1.055 183 V CA 1.481 63.698 62.300 -0.138 0.000 1.065 183 V CB -0.815 30.876 31.823 -0.219 0.000 0.681 183 V HN 0.103 nan 8.190 nan 0.000 0.462 184 A N 1.070 123.792 122.820 -0.163 0.000 1.877 184 A HA -0.097 4.224 4.320 0.001 0.000 0.216 184 A C 2.206 179.752 177.584 -0.063 0.000 1.186 184 A CA 2.306 54.271 52.037 -0.119 0.000 0.620 184 A CB -0.713 18.211 19.000 -0.126 0.000 0.822 184 A HN 0.579 nan 8.150 nan 0.000 0.443 185 I N -0.514 120.020 120.570 -0.059 0.000 2.142 185 I HA -0.294 3.877 4.170 0.001 0.000 0.240 185 I C 2.548 178.674 176.117 0.015 0.000 1.078 185 I CA 1.717 62.999 61.300 -0.030 0.000 1.343 185 I CB -0.284 37.683 38.000 -0.055 0.000 1.046 185 I HN 0.290 nan 8.210 nan 0.000 0.405 186 K N 0.587 120.991 120.400 0.006 0.000 2.057 186 K HA -0.156 4.164 4.320 0.001 0.000 0.207 186 K C 2.125 178.770 176.600 0.075 0.000 1.049 186 K CA 1.327 57.652 56.287 0.063 0.000 0.931 186 K CB -0.282 32.236 32.500 0.029 0.000 0.714 186 K HN 0.304 nan 8.250 nan 0.000 0.440 187 L N 1.044 122.276 121.223 0.015 0.000 2.127 187 L HA -0.207 4.133 4.340 0.001 0.000 0.211 187 L C 2.603 179.480 176.870 0.012 0.000 1.089 187 L CA 1.253 56.092 54.840 -0.002 0.000 0.757 187 L CB -0.280 41.758 42.059 -0.034 0.000 0.899 187 L HN 0.199 nan 8.230 nan 0.000 0.434 188 K N -0.388 120.033 120.400 0.035 0.000 2.076 188 K HA -0.176 4.144 4.320 0.001 0.000 0.204 188 K C 2.185 178.839 176.600 0.091 0.000 1.051 188 K CA 1.046 57.359 56.287 0.044 0.000 0.949 188 K CB -0.061 32.464 32.500 0.041 0.000 0.726 188 K HN 0.058 nan 8.250 nan 0.000 0.443 189 F N 1.773 121.704 119.950 -0.031 0.000 2.134 189 F HA -0.182 4.345 4.527 0.001 0.000 0.299 189 F C 1.840 177.627 175.800 -0.021 0.000 1.097 189 F CA 0.971 58.957 58.000 -0.024 0.000 1.264 189 F CB -0.414 38.572 39.000 -0.024 0.000 1.001 189 F HN 0.024 nan 8.300 nan 0.000 0.479 190 L N 0.697 121.906 121.223 -0.024 0.000 2.017 190 L HA -0.156 4.184 4.340 0.001 0.000 0.208 190 L C 2.297 179.088 176.870 -0.132 0.000 1.073 190 L CA 2.292 57.062 54.840 -0.116 0.000 0.745 190 L CB -1.163 40.879 42.059 -0.029 0.000 0.894 190 L HN 0.214 nan 8.230 nan 0.000 0.432 191 E N -0.018 120.134 120.200 -0.080 0.000 2.077 191 E HA -0.242 4.109 4.350 0.001 0.000 0.193 191 E C 2.046 178.594 176.600 -0.086 0.000 0.989 191 E CA 1.746 58.103 56.400 -0.070 0.000 0.800 191 E CB -0.168 29.506 29.700 -0.044 0.000 0.746 191 E HN 0.641 nan 8.360 nan 0.000 0.452 192 E N -0.089 120.046 120.200 -0.109 0.000 2.031 192 E HA -0.169 4.182 4.350 0.001 0.000 0.193 192 E C 2.063 178.565 176.600 -0.164 0.000 0.994 192 E CA 1.059 57.388 56.400 -0.118 0.000 0.800 192 E CB -0.177 29.456 29.700 -0.110 0.000 0.752 192 E HN 0.288 nan 8.360 nan 0.000 0.447 193 N N 0.647 119.174 118.700 -0.287 0.000 2.244 193 N HA -0.162 4.579 4.740 0.001 0.000 0.183 193 N C 1.741 177.166 175.510 -0.141 0.000 1.016 193 N CA 0.718 53.604 53.050 -0.274 0.000 0.866 193 N CB 0.045 38.259 38.487 -0.454 0.000 0.980 193 N HN 0.087 nan 8.380 nan 0.000 0.430 194 K N 1.223 121.558 120.400 -0.107 0.000 2.057 194 K HA -0.070 4.250 4.320 0.001 0.000 0.207 194 K C 2.036 178.643 176.600 0.012 0.000 1.049 194 K CA 0.748 57.018 56.287 -0.028 0.000 0.931 194 K CB 0.046 32.532 32.500 -0.023 0.000 0.714 194 K HN 0.091 nan 8.250 nan 0.000 0.440 195 I N 1.218 121.784 120.570 -0.007 0.000 2.179 195 I HA -0.287 3.884 4.170 0.001 0.000 0.242 195 I C 2.174 178.316 176.117 0.042 0.000 1.088 195 I CA 1.483 62.794 61.300 0.018 0.000 1.357 195 I CB -0.714 37.277 38.000 -0.015 0.000 1.051 195 I HN 0.208 nan 8.210 nan 0.000 0.409 196 K N 0.876 121.280 120.400 0.006 0.000 2.009 196 K HA -0.132 4.189 4.320 0.001 0.000 0.210 196 K C 2.162 178.799 176.600 0.061 0.000 1.049 196 K CA 1.382 57.690 56.287 0.034 0.000 0.929 196 K CB -0.325 32.169 32.500 -0.009 0.000 0.714 196 K HN 0.096 nan 8.250 nan 0.000 0.440 197 V N 1.325 121.244 119.914 0.009 0.000 2.287 197 V HA -0.284 3.836 4.120 0.001 0.000 0.248 197 V C 2.329 178.418 176.094 -0.009 0.000 1.053 197 V CA 1.591 63.882 62.300 -0.015 0.000 1.027 197 V CB -0.378 31.412 31.823 -0.055 0.000 0.646 197 V HN 0.360 nan 8.190 nan 0.000 0.447 198 M N -0.857 118.753 119.600 0.017 0.000 2.175 198 M HA -0.108 4.372 4.480 0.001 0.000 0.264 198 M C 2.175 178.518 176.300 0.072 0.000 1.063 198 M CA 1.633 56.940 55.300 0.011 0.000 1.119 198 M CB -1.633 30.988 32.600 0.036 0.000 1.377 198 M HN 0.551 nan 8.290 nan 0.000 0.415 199 H N 0.715 119.798 119.070 0.021 0.000 2.267 199 H HA -0.175 4.382 4.556 0.001 0.000 0.297 199 H C 2.184 177.549 175.328 0.062 0.000 1.080 199 H CA 2.149 58.219 56.048 0.038 0.000 1.278 199 H CB 0.027 29.806 29.762 0.028 0.000 1.365 199 H HN 0.301 nan 8.280 nan 0.000 0.489 200 K N -0.001 120.411 120.400 0.019 0.000 2.032 200 K HA -0.170 4.150 4.320 0.001 0.000 0.209 200 K C 2.301 178.921 176.600 0.034 0.000 1.048 200 K CA 1.706 57.991 56.287 -0.002 0.000 0.927 200 K CB 0.107 32.661 32.500 0.089 0.000 0.712 200 K HN 0.368 nan 8.250 nan 0.000 0.441 201 Q N 0.424 120.256 119.800 0.053 0.000 2.167 201 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 201 Q C 2.250 178.415 176.000 0.275 0.000 0.970 201 Q CA 0.997 56.889 55.803 0.149 0.000 0.855 201 Q CB -0.060 28.685 28.738 0.011 0.000 0.911 201 Q HN 0.407 nan 8.270 nan 0.000 0.438 202 L N -0.060 121.256 121.223 0.155 0.000 2.109 202 L HA -0.148 4.192 4.340 0.001 0.000 0.207 202 L C 2.275 179.214 176.870 0.116 0.000 1.086 202 L CA 0.305 55.236 54.840 0.152 0.000 0.760 202 L CB -0.358 41.743 42.059 0.069 0.000 0.910 202 L HN 0.177 nan 8.230 nan 0.000 0.437 203 L N -0.033 121.191 121.223 0.000 0.000 1.994 203 L HA -0.195 4.146 4.340 0.001 0.000 0.208 203 L C 2.289 179.218 176.870 0.098 0.000 1.071 203 L CA 1.826 56.662 54.840 -0.007 0.000 0.745 203 L CB -0.394 41.564 42.059 -0.168 0.000 0.892 203 L HN 0.092 nan 8.230 nan 0.000 0.431 204 L N -1.857 119.444 121.223 0.129 0.000 2.093 204 L HA -0.196 4.145 4.340 0.001 0.000 0.208 204 L C 2.457 179.427 176.870 0.167 0.000 1.085 204 L CA 1.200 56.138 54.840 0.163 0.000 0.755 204 L CB -0.719 41.494 42.059 0.256 0.000 0.904 204 L HN 0.293 nan 8.230 nan 0.000 0.435 205 F N 0.532 120.511 119.950 0.048 0.000 2.146 205 F HA -0.241 4.287 4.527 0.001 0.000 0.298 205 F C 2.693 178.461 175.800 -0.053 0.000 1.096 205 F CA 1.895 59.834 58.000 -0.101 0.000 1.275 205 F CB -0.282 38.424 39.000 -0.488 0.000 1.008 205 F HN 0.076 nan 8.300 nan 0.000 0.480 206 H N 0.127 119.155 119.070 -0.070 0.000 2.293 206 H HA -0.192 4.364 4.556 0.001 0.000 0.300 206 H C 2.208 177.452 175.328 -0.139 0.000 1.082 206 H CA 2.411 58.383 56.048 -0.125 0.000 1.308 206 H CB -0.894 28.860 29.762 -0.014 0.000 1.375 206 H HN 0.459 nan 8.280 nan 0.000 0.495 207 N N -0.756 117.879 118.700 -0.107 0.000 2.069 207 N HA -0.203 4.537 4.740 0.001 0.000 0.191 207 N C 2.034 177.458 175.510 -0.144 0.000 1.031 207 N CA 1.152 54.117 53.050 -0.142 0.000 0.852 207 N CB -0.251 38.220 38.487 -0.027 0.000 1.018 207 N HN 0.462 nan 8.380 nan 0.000 0.423 208 A N 0.421 123.159 122.820 -0.136 0.000 1.908 208 A HA -0.098 4.222 4.320 0.001 0.000 0.218 208 A C 2.328 179.815 177.584 -0.161 0.000 1.181 208 A CA 1.296 53.255 52.037 -0.129 0.000 0.627 208 A CB -0.827 18.098 19.000 -0.125 0.000 0.818 208 A HN 0.230 nan 8.150 nan 0.000 0.445 209 V N 0.839 120.558 119.914 -0.325 0.000 2.490 209 V HA -0.216 3.905 4.120 0.001 0.000 0.250 209 V C 2.888 179.028 176.094 0.077 0.000 1.061 209 V CA 2.349 64.508 62.300 -0.235 0.000 1.064 209 V CB -0.590 30.946 31.823 -0.479 0.000 0.670 209 V HN 0.839 nan 8.190 nan 0.000 0.461 210 S N 0.176 115.832 115.700 -0.073 0.000 2.470 210 S HA 0.148 4.619 4.470 0.001 0.000 0.222 210 S C 1.924 176.618 174.600 0.157 0.000 1.024 210 S CA 0.670 58.877 58.200 0.012 0.000 0.931 210 S CB -0.027 63.007 63.200 -0.278 0.000 0.791 210 S HN 0.481 nan 8.310 nan 0.000 0.513 211 A N 0.398 123.257 122.820 0.063 0.000 2.216 211 A HA 0.133 4.453 4.320 0.001 0.000 0.214 211 A C 1.411 179.054 177.584 0.099 0.000 1.160 211 A CA 0.617 52.688 52.037 0.057 0.000 0.725 211 A CB -0.914 18.094 19.000 0.013 0.000 0.784 211 A HN 0.697 nan 8.150 nan 0.000 0.472 212 Y N -1.177 119.122 120.300 -0.002 0.000 2.676 212 Y HA 0.411 4.962 4.550 0.001 0.000 0.331 212 Y C 0.179 175.774 175.900 -0.509 0.000 1.128 212 Y CA -0.898 57.080 58.100 -0.203 0.000 1.360 212 Y CB -0.355 37.963 38.460 -0.236 0.000 1.176 212 Y HN 0.236 nan 8.280 nan 0.000 0.518 213 F N -2.631 117.219 119.950 -0.166 0.000 2.637 213 F HA 0.262 4.790 4.527 0.001 0.000 0.342 213 F C 2.106 177.825 175.800 -0.136 0.000 0.822 213 F CA 0.436 58.314 58.000 -0.203 0.000 1.046 213 F CB -0.812 38.104 39.000 -0.141 0.000 0.921 213 F HN 0.008 nan 8.300 nan 0.000 0.649 214 A N 0.682 123.551 122.820 0.082 0.000 1.828 214 A HA 0.016 4.336 4.320 0.001 0.000 0.215 214 A C 2.333 179.909 177.584 -0.013 0.000 1.203 214 A CA 2.041 54.094 52.037 0.027 0.000 0.614 214 A CB -1.556 17.456 19.000 0.020 0.000 0.844 214 A HN 0.352 nan 8.150 nan 0.000 0.445 215 G N -1.086 107.699 108.800 -0.025 0.000 2.776 215 G HA2 -0.139 3.822 3.960 0.001 0.000 0.209 215 G HA3 -0.139 3.822 3.960 0.001 0.000 0.209 215 G C 1.165 176.022 174.900 -0.071 0.000 1.145 215 G CA 0.846 45.925 45.100 -0.036 0.000 0.791 215 G HN 0.511 nan 8.290 nan 0.000 0.530 216 N N -0.535 118.093 118.700 -0.119 0.000 2.325 216 N HA 0.033 4.774 4.740 0.001 0.000 0.182 216 N C 1.875 177.296 175.510 -0.148 0.000 1.088 216 N CA 0.350 53.279 53.050 -0.202 0.000 0.879 216 N CB 0.439 38.662 38.487 -0.439 0.000 0.983 216 N HN 0.289 nan 8.380 nan 0.000 0.471 217 Q N 0.756 120.506 119.800 -0.083 0.000 2.387 217 Q HA 0.221 4.562 4.340 0.001 0.000 0.208 217 Q C 1.366 177.342 176.000 -0.040 0.000 0.935 217 Q CA 0.936 56.708 55.803 -0.052 0.000 0.891 217 Q CB 0.206 28.935 28.738 -0.015 0.000 1.007 217 Q HN 0.097 nan 8.270 nan 0.000 0.548 218 K N 0.468 120.850 120.400 -0.030 0.000 2.442 218 K HA -0.201 4.119 4.320 0.001 0.000 0.200 218 K C 1.072 177.660 176.600 -0.021 0.000 1.045 218 K CA 1.551 57.826 56.287 -0.020 0.000 0.937 218 K CB 0.034 32.525 32.500 -0.015 0.000 0.757 218 K HN 0.468 nan 8.250 nan 0.000 0.474 219 Q N -1.996 117.784 119.800 -0.033 0.000 2.040 219 Q HA 0.195 4.535 4.340 0.001 0.000 0.212 219 Q C 2.028 178.000 176.000 -0.046 0.000 0.766 219 Q CA 0.223 56.008 55.803 -0.029 0.000 0.967 219 Q CB -0.511 28.212 28.738 -0.024 0.000 1.202 219 Q HN 0.124 nan 8.270 nan 0.000 0.446 220 L N 1.092 122.273 121.223 -0.070 0.000 2.263 220 L HA -0.000 4.340 4.340 0.001 0.000 0.216 220 L C 1.856 178.656 176.870 -0.117 0.000 1.111 220 L CA 2.713 57.494 54.840 -0.100 0.000 0.773 220 L CB -1.660 40.331 42.059 -0.113 0.000 0.906 220 L HN 0.614 nan 8.230 nan 0.000 0.439 221 E N -1.535 118.616 120.200 -0.081 0.000 3.067 221 E HA 0.276 4.627 4.350 0.001 0.000 0.188 221 E C 1.278 177.892 176.600 0.023 0.000 0.964 221 E CA 0.308 56.661 56.400 -0.078 0.000 1.286 221 E CB -0.361 29.286 29.700 -0.088 0.000 1.051 221 E HN 0.817 nan 8.360 nan 0.000 0.465 222 Q N -0.300 119.510 119.800 0.017 0.000 2.281 222 Q HA 0.115 4.455 4.340 0.001 0.000 0.215 222 Q C 1.348 177.376 176.000 0.047 0.000 0.867 222 Q CA 0.659 56.483 55.803 0.034 0.000 0.940 222 Q CB 0.518 29.263 28.738 0.012 0.000 1.111 222 Q HN 0.426 nan 8.270 nan 0.000 0.513 223 T N 0.000 114.586 114.554 0.053 0.000 3.816 223 T HA 0.000 4.351 4.350 0.001 0.000 0.228 223 T CA 0.000 62.136 62.100 0.059 0.000 1.349 223 T CB 0.000 68.903 68.868 0.058 0.000 0.612 223 T HN 0.000 nan 8.240 nan 0.000 0.658