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 3gos_1_C DATA FIRST_RESID -1 DATA SEQUENCE QSMQQLQNVI ETAFERRADI TPANVDTVTR EAITHVIDLL DTGALRVAEK DATA SEQUENCE IDGQWVTHQW LKKAVLLSFR INDNQVMEGA ETRYYDKVPM KFAGYDEARF DATA SEQUENCE QREGFRVVPP ATVRKGAFIA RNTVLMPSYV NIGAFVDEGT MVDTWATVGS DATA SEQUENCE CAQIGKNVHL SGGVGIGGVL EPLQANPTII EDNCFVGARS EVVEGVIVEE DATA SEQUENCE GSVISMGVFI GQSTRIYDRE TGEVHYGRVP AGSVVVSGNL PSKDGSYSLY DATA SEQUENCE CAVIVKKVDA KTRSKVGINE LLRTID 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.975 176.000 -0.042 0.000 1.003 -1 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 -1 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 0 S N 0.167 115.850 115.700 -0.028 0.000 2.356 0 S HA -0.160 4.307 4.470 -0.004 0.000 0.223 0 S C 1.785 176.377 174.600 -0.014 0.000 1.032 0 S CA 1.493 59.684 58.200 -0.016 0.000 1.005 0 S CB -0.260 62.940 63.200 0.001 0.000 0.867 0 S HN 0.354 nan 8.310 nan 0.000 0.449 1 M N 1.647 121.235 119.600 -0.019 0.000 2.254 1 M HA 0.121 4.599 4.480 -0.004 0.000 0.265 1 M C 2.234 178.438 176.300 -0.159 0.000 1.066 1 M CA 1.301 56.580 55.300 -0.035 0.000 1.123 1 M CB -0.595 31.995 32.600 -0.016 0.000 1.388 1 M HN 0.415 nan 8.290 nan 0.000 0.425 2 Q N -0.897 118.817 119.800 -0.143 0.000 2.049 2 Q HA -0.188 4.149 4.340 -0.004 0.000 0.198 2 Q C 2.123 178.022 176.000 -0.167 0.000 0.971 2 Q CA 1.543 57.234 55.803 -0.186 0.000 0.833 2 Q CB -0.278 28.383 28.738 -0.129 0.000 0.896 2 Q HN 0.582 nan 8.270 nan 0.000 0.434 3 Q N 0.512 120.251 119.800 -0.102 0.000 2.112 3 Q HA -0.198 4.139 4.340 -0.004 0.000 0.206 3 Q C 2.206 178.167 176.000 -0.065 0.000 0.987 3 Q CA 1.192 56.952 55.803 -0.071 0.000 0.858 3 Q CB -0.190 28.523 28.738 -0.043 0.000 0.905 3 Q HN 0.405 nan 8.270 nan 0.000 0.420 4 L N 0.255 121.446 121.223 -0.053 0.000 1.994 4 L HA -0.271 4.067 4.340 -0.004 0.000 0.208 4 L C 2.702 179.529 176.870 -0.072 0.000 1.071 4 L CA 1.581 56.430 54.840 0.015 0.000 0.745 4 L CB -0.375 41.773 42.059 0.148 0.000 0.892 4 L HN 0.360 nan 8.230 nan 0.000 0.431 5 Q N -0.199 119.350 119.800 -0.419 0.000 2.124 5 Q HA -0.256 4.082 4.340 -0.004 0.000 0.202 5 Q C 1.935 177.766 176.000 -0.281 0.000 0.977 5 Q CA 1.849 57.200 55.803 -0.753 0.000 0.850 5 Q CB 0.012 27.948 28.738 -1.338 0.000 0.901 5 Q HN 0.371 nan 8.270 nan 0.000 0.429 6 N N -0.415 118.164 118.700 -0.201 0.000 2.106 6 N HA -0.130 4.607 4.740 -0.004 0.000 0.188 6 N C 1.645 177.139 175.510 -0.026 0.000 1.029 6 N CA 1.459 54.448 53.050 -0.103 0.000 0.848 6 N CB -0.259 38.174 38.487 -0.091 0.000 1.007 6 N HN 0.121 nan 8.380 nan 0.000 0.423 7 V N 1.395 121.304 119.914 -0.008 0.000 2.282 7 V HA -0.246 3.871 4.120 -0.004 0.000 0.249 7 V C 2.276 178.418 176.094 0.080 0.000 1.057 7 V CA 1.266 63.588 62.300 0.037 0.000 1.032 7 V CB -0.478 31.372 31.823 0.045 0.000 0.645 7 V HN 0.321 nan 8.190 nan 0.000 0.447 8 I N -0.060 120.581 120.570 0.118 0.000 2.202 8 I HA -0.163 4.005 4.170 -0.004 0.000 0.242 8 I C 2.542 178.769 176.117 0.183 0.000 1.091 8 I CA 1.534 62.944 61.300 0.183 0.000 1.368 8 I CB -1.310 36.879 38.000 0.314 0.000 1.058 8 I HN 0.466 nan 8.210 nan 0.000 0.410 9 E N 0.290 120.571 120.200 0.135 0.000 2.106 9 E HA -0.162 4.186 4.350 -0.004 0.000 0.192 9 E C 2.111 178.802 176.600 0.151 0.000 0.984 9 E CA 1.679 58.162 56.400 0.138 0.000 0.806 9 E CB -0.178 29.556 29.700 0.058 0.000 0.750 9 E HN 0.430 nan 8.360 nan 0.000 0.458 10 T N 1.119 115.729 114.554 0.095 0.000 2.674 10 T HA -0.168 4.179 4.350 -0.004 0.000 0.265 10 T C 2.055 176.807 174.700 0.086 0.000 1.039 10 T CA 1.330 63.474 62.100 0.073 0.000 1.150 10 T CB -0.307 68.585 68.868 0.039 0.000 0.864 10 T HN 0.271 nan 8.240 nan 0.000 0.427 11 A N 1.083 123.962 122.820 0.098 0.000 1.892 11 A HA -0.147 4.170 4.320 -0.004 0.000 0.218 11 A C 2.041 179.693 177.584 0.114 0.000 1.188 11 A CA 1.850 53.944 52.037 0.095 0.000 0.631 11 A CB -1.158 17.907 19.000 0.107 0.000 0.822 11 A HN 0.511 nan 8.150 nan 0.000 0.447 12 F N 0.689 120.659 119.950 0.034 0.000 2.216 12 F HA -0.128 4.396 4.527 -0.005 0.000 0.300 12 F C 2.219 178.036 175.800 0.027 0.000 1.085 12 F CA 1.831 59.850 58.000 0.032 0.000 1.326 12 F CB 0.004 39.030 39.000 0.042 0.000 1.027 12 F HN 0.209 nan 8.300 nan 0.000 0.497 13 E N 0.702 120.979 120.200 0.129 0.000 2.118 13 E HA -0.224 4.124 4.350 -0.004 0.000 0.195 13 E C 1.739 178.310 176.600 -0.048 0.000 0.992 13 E CA 1.518 57.944 56.400 0.043 0.000 0.804 13 E CB -0.469 29.272 29.700 0.069 0.000 0.741 13 E HN 0.589 nan 8.360 nan 0.000 0.458 14 R N 1.026 121.500 120.500 -0.043 0.000 2.586 14 R HA 0.241 4.578 4.340 -0.004 0.000 0.336 14 R C 1.610 177.858 176.300 -0.085 0.000 1.060 14 R CA -0.154 55.913 56.100 -0.055 0.000 1.079 14 R CB -0.123 30.166 30.300 -0.019 0.000 1.317 14 R HN -0.007 nan 8.270 nan 0.000 0.568 15 R N 0.503 120.902 120.500 -0.168 0.000 2.153 15 R HA -0.186 4.151 4.340 -0.004 0.000 0.252 15 R C 1.627 177.852 176.300 -0.124 0.000 1.158 15 R CA 1.957 57.945 56.100 -0.187 0.000 0.975 15 R CB -0.654 29.401 30.300 -0.408 0.000 0.871 15 R HN 0.258 nan 8.270 nan 0.000 0.450 16 A N 1.078 123.826 122.820 -0.119 0.000 2.076 16 A HA -0.143 4.175 4.320 -0.004 0.000 0.220 16 A C 1.101 178.660 177.584 -0.043 0.000 1.160 16 A CA 1.691 53.684 52.037 -0.073 0.000 0.653 16 A CB -0.139 18.823 19.000 -0.064 0.000 0.801 16 A HN 0.456 nan 8.150 nan 0.000 0.455 17 D N -1.016 119.361 120.400 -0.039 0.000 2.402 17 D HA 0.270 4.907 4.640 -0.004 0.000 0.216 17 D C -0.178 176.114 176.300 -0.013 0.000 1.128 17 D CA 0.088 54.076 54.000 -0.021 0.000 0.833 17 D CB 0.373 41.163 40.800 -0.017 0.000 0.971 17 D HN 0.393 nan 8.370 nan 0.000 0.503 18 I N 1.322 121.883 120.570 -0.016 0.000 2.354 18 I HA 0.187 4.355 4.170 -0.004 0.000 0.292 18 I C 0.406 176.527 176.117 0.005 0.000 0.989 18 I CA -0.239 61.060 61.300 -0.002 0.000 1.188 18 I CB 1.809 39.809 38.000 -0.000 0.000 1.342 18 I HN -0.187 nan 8.210 nan 0.000 0.457 19 T N 2.056 116.618 114.554 0.012 0.000 2.901 19 T HA 0.442 4.790 4.350 -0.004 0.000 0.293 19 T C -2.384 172.330 174.700 0.023 0.000 1.084 19 T CA -1.952 60.159 62.100 0.018 0.000 1.008 19 T CB 2.038 70.915 68.868 0.015 0.000 1.170 19 T HN 0.140 nan 8.240 nan 0.000 0.509 20 P HA -0.043 nan 4.420 nan 0.000 0.216 20 P C 1.568 178.883 177.300 0.025 0.000 1.150 20 P CA 1.666 64.783 63.100 0.028 0.000 0.843 20 P CB -0.244 31.473 31.700 0.028 0.000 0.787 21 A N 0.153 122.986 122.820 0.023 0.000 2.014 21 A HA -0.148 4.170 4.320 -0.004 0.000 0.218 21 A C 1.827 179.422 177.584 0.018 0.000 1.163 21 A CA 1.785 53.834 52.037 0.021 0.000 0.652 21 A CB -1.131 17.881 19.000 0.020 0.000 0.808 21 A HN 0.318 nan 8.150 nan 0.000 0.449 22 N N -0.909 117.802 118.700 0.017 0.000 2.184 22 N HA 0.080 4.817 4.740 -0.004 0.000 0.206 22 N C -0.147 175.373 175.510 0.016 0.000 1.151 22 N CA 0.126 53.185 53.050 0.015 0.000 0.878 22 N CB -0.274 38.220 38.487 0.012 0.000 1.014 22 N HN 0.106 nan 8.380 nan 0.000 0.512 23 V N 2.041 121.966 119.914 0.019 0.000 2.555 23 V HA 0.155 4.272 4.120 -0.004 0.000 0.286 23 V C -0.213 175.894 176.094 0.021 0.000 1.044 23 V CA -0.585 61.727 62.300 0.022 0.000 1.026 23 V CB 0.182 32.021 31.823 0.027 0.000 0.981 23 V HN 0.525 nan 8.190 nan 0.000 0.480 24 D N 3.042 123.454 120.400 0.020 0.000 2.344 24 D HA 0.119 4.757 4.640 -0.004 0.000 0.244 24 D C 1.225 177.537 176.300 0.021 0.000 1.134 24 D CA 0.228 54.239 54.000 0.018 0.000 0.930 24 D CB 1.248 42.057 40.800 0.016 0.000 1.175 24 D HN 0.636 nan 8.370 nan 0.000 0.437 25 T N -0.212 114.353 114.554 0.018 0.000 2.962 25 T HA -0.140 4.207 4.350 -0.004 0.000 0.270 25 T C 1.682 176.394 174.700 0.020 0.000 1.088 25 T CA 1.019 63.131 62.100 0.019 0.000 1.127 25 T CB -0.514 68.364 68.868 0.016 0.000 0.883 25 T HN 0.283 nan 8.240 nan 0.000 0.493 26 V N 1.739 121.664 119.914 0.017 0.000 2.358 26 V HA -0.137 3.981 4.120 -0.004 0.000 0.246 26 V C 3.037 179.149 176.094 0.029 0.000 1.047 26 V CA 2.372 64.683 62.300 0.017 0.000 1.035 26 V CB -1.111 30.719 31.823 0.012 0.000 0.658 26 V HN 0.589 nan 8.190 nan 0.000 0.452 27 T N -0.412 114.162 114.554 0.033 0.000 2.777 27 T HA -0.206 4.141 4.350 -0.004 0.000 0.266 27 T C 2.015 176.745 174.700 0.050 0.000 1.040 27 T CA 1.735 63.861 62.100 0.045 0.000 1.141 27 T CB -0.248 68.645 68.868 0.043 0.000 0.868 27 T HN 0.410 nan 8.240 nan 0.000 0.444 28 R N 1.243 121.768 120.500 0.042 0.000 2.083 28 R HA -0.129 4.209 4.340 -0.004 0.000 0.237 28 R C 2.253 178.584 176.300 0.051 0.000 1.137 28 R CA 1.781 57.907 56.100 0.044 0.000 0.951 28 R CB -0.153 30.169 30.300 0.036 0.000 0.851 28 R HN 0.471 nan 8.270 nan 0.000 0.434 29 E N -0.238 119.990 120.200 0.046 0.000 2.110 29 E HA -0.184 4.164 4.350 -0.004 0.000 0.193 29 E C 1.964 178.614 176.600 0.084 0.000 0.988 29 E CA 1.107 57.538 56.400 0.052 0.000 0.804 29 E CB -0.098 29.617 29.700 0.025 0.000 0.745 29 E HN 0.525 nan 8.360 nan 0.000 0.458 30 A N 1.274 124.143 122.820 0.081 0.000 1.873 30 A HA -0.156 4.161 4.320 -0.004 0.000 0.215 30 A C 2.175 179.845 177.584 0.142 0.000 1.186 30 A CA 0.969 53.078 52.037 0.120 0.000 0.616 30 A CB -0.564 18.495 19.000 0.098 0.000 0.823 30 A HN 0.111 nan 8.150 nan 0.000 0.442 31 I N -0.242 120.388 120.570 0.099 0.000 2.127 31 I HA -0.268 3.899 4.170 -0.004 0.000 0.241 31 I C 2.572 178.719 176.117 0.052 0.000 1.075 31 I CA 1.964 63.305 61.300 0.068 0.000 1.334 31 I CB -0.738 37.291 38.000 0.049 0.000 1.040 31 I HN 0.263 nan 8.210 nan 0.000 0.405 32 T N -1.378 113.215 114.554 0.065 0.000 2.867 32 T HA -0.241 4.106 4.350 -0.004 0.000 0.268 32 T C 1.830 176.574 174.700 0.072 0.000 1.057 32 T CA 1.544 63.677 62.100 0.055 0.000 1.136 32 T CB -0.427 68.478 68.868 0.061 0.000 0.874 32 T HN 0.400 nan 8.240 nan 0.000 0.466 33 H N 0.804 119.885 119.070 0.019 0.000 2.389 33 H HA 0.041 4.595 4.556 -0.004 0.000 0.299 33 H C 2.003 177.341 175.328 0.016 0.000 1.081 33 H CA 1.028 57.089 56.048 0.021 0.000 1.345 33 H CB -0.466 29.316 29.762 0.034 0.000 1.393 33 H HN 0.118 nan 8.280 nan 0.000 0.520 34 V N 0.491 120.387 119.914 -0.029 0.000 2.307 34 V HA -0.231 3.886 4.120 -0.004 0.000 0.245 34 V C 2.337 178.331 176.094 -0.166 0.000 1.045 34 V CA 1.475 63.705 62.300 -0.116 0.000 1.024 34 V CB -0.494 31.283 31.823 -0.076 0.000 0.651 34 V HN 0.404 nan 8.190 nan 0.000 0.449 35 I N 0.625 121.126 120.570 -0.114 0.000 2.194 35 I HA -0.269 3.899 4.170 -0.004 0.000 0.246 35 I C 2.342 178.400 176.117 -0.098 0.000 1.093 35 I CA 1.950 63.189 61.300 -0.101 0.000 1.355 35 I CB -1.423 36.541 38.000 -0.061 0.000 1.046 35 I HN 0.392 nan 8.210 nan 0.000 0.413 36 D N 0.630 120.965 120.400 -0.107 0.000 2.144 36 D HA -0.155 4.482 4.640 -0.004 0.000 0.199 36 D C 2.374 178.588 176.300 -0.144 0.000 0.984 36 D CA 1.016 54.953 54.000 -0.106 0.000 0.834 36 D CB -0.068 40.677 40.800 -0.091 0.000 0.955 36 D HN 0.295 nan 8.370 nan 0.000 0.465 37 L N -0.266 120.811 121.223 -0.242 0.000 2.046 37 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 37 L C 2.538 179.332 176.870 -0.126 0.000 1.077 37 L CA 0.603 55.323 54.840 -0.200 0.000 0.747 37 L CB -0.355 41.564 42.059 -0.234 0.000 0.896 37 L HN 0.138 nan 8.230 nan 0.000 0.432 38 L N -0.507 120.645 121.223 -0.119 0.000 2.141 38 L HA -0.220 4.118 4.340 -0.004 0.000 0.209 38 L C 2.139 179.006 176.870 -0.004 0.000 1.094 38 L CA 1.168 55.970 54.840 -0.063 0.000 0.763 38 L CB -0.489 41.519 42.059 -0.084 0.000 0.908 38 L HN 0.266 nan 8.230 nan 0.000 0.437 39 D N -0.221 120.169 120.400 -0.016 0.000 2.117 39 D HA -0.177 4.460 4.640 -0.004 0.000 0.198 39 D C 1.998 178.384 176.300 0.143 0.000 0.982 39 D CA 1.663 55.680 54.000 0.027 0.000 0.828 39 D CB 0.196 40.996 40.800 0.001 0.000 0.967 39 D HN 0.282 nan 8.370 nan 0.000 0.464 40 T N -3.668 110.935 114.554 0.083 0.000 3.129 40 T HA 0.284 4.632 4.350 -0.004 0.000 0.251 40 T C 1.648 176.224 174.700 -0.206 0.000 1.117 40 T CA 0.499 62.660 62.100 0.102 0.000 1.034 40 T CB 0.126 69.009 68.868 0.025 0.000 0.968 40 T HN 0.223 nan 8.240 nan 0.000 0.526 41 G N 0.888 109.480 108.800 -0.348 0.000 2.166 41 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.260 41 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.260 41 G C 1.100 175.807 174.900 -0.322 0.000 0.986 41 G CA 0.150 44.813 45.100 -0.729 0.000 0.683 41 G HN 1.064 nan 8.290 nan 0.000 0.527 42 A N -1.087 121.619 122.820 -0.190 0.000 2.015 42 A HA 0.554 4.871 4.320 -0.004 0.000 0.219 42 A C 1.242 178.788 177.584 -0.064 0.000 1.163 42 A CA 1.413 53.387 52.037 -0.105 0.000 0.646 42 A CB 0.088 19.041 19.000 -0.078 0.000 0.806 42 A HN 0.773 nan 8.150 nan 0.000 0.448 43 L N -1.173 120.011 121.223 -0.065 0.000 2.327 43 L HA 0.600 4.937 4.340 -0.004 0.000 0.258 43 L C -0.395 176.470 176.870 -0.009 0.000 1.024 43 L CA -1.154 53.654 54.840 -0.054 0.000 0.825 43 L CB 2.183 44.171 42.059 -0.118 0.000 1.386 43 L HN 0.500 nan 8.230 nan 0.000 0.417 44 R N 0.101 120.605 120.500 0.007 0.000 2.643 44 R HA 0.459 4.796 4.340 -0.004 0.000 0.269 44 R C -0.681 175.652 176.300 0.056 0.000 1.037 44 R CA -0.852 55.280 56.100 0.054 0.000 0.894 44 R CB 1.567 31.858 30.300 -0.014 0.000 1.238 44 R HN 0.218 nan 8.270 nan 0.000 0.459 45 V N 0.487 120.414 119.914 0.022 0.000 2.379 45 V HA 0.051 4.168 4.120 -0.004 0.000 0.245 45 V C 0.915 176.999 176.094 -0.017 0.000 1.044 45 V CA 2.100 64.387 62.300 -0.021 0.000 1.036 45 V CB -0.251 31.542 31.823 -0.051 0.000 0.664 45 V HN 0.842 nan 8.190 nan 0.000 0.453 46 A N 0.021 122.844 122.820 0.005 0.000 2.469 46 A HA 0.793 5.110 4.320 -0.004 0.000 0.299 46 A C -0.586 177.096 177.584 0.164 0.000 1.098 46 A CA -0.542 51.511 52.037 0.027 0.000 0.737 46 A CB 1.643 20.689 19.000 0.076 0.000 1.312 46 A HN 0.410 nan 8.150 nan 0.000 0.414 47 E N 0.383 120.654 120.200 0.118 0.000 2.430 47 E HA 0.467 4.814 4.350 -0.004 0.000 0.279 47 E C -1.435 174.875 176.600 -0.483 0.000 1.003 47 E CA -0.950 55.377 56.400 -0.121 0.000 0.801 47 E CB 1.465 31.089 29.700 -0.126 0.000 1.313 47 E HN 0.434 nan 8.360 nan 0.000 0.459 48 K N 2.038 121.863 120.400 -0.959 0.000 2.264 48 K HA 0.325 4.642 4.320 -0.004 0.000 0.277 48 K C -0.937 175.370 176.600 -0.488 0.000 1.067 48 K CA -0.577 55.088 56.287 -1.037 0.000 0.900 48 K CB 0.528 32.217 32.500 -1.351 0.000 1.124 48 K HN 0.357 nan 8.250 nan 0.000 0.469 49 I N 4.206 124.577 120.570 -0.331 0.000 2.410 49 I HA 0.163 4.330 4.170 -0.004 0.000 0.286 49 I C -0.522 175.504 176.117 -0.152 0.000 1.009 49 I CA -0.531 60.656 61.300 -0.187 0.000 1.111 49 I CB 1.390 39.326 38.000 -0.106 0.000 1.262 49 I HN 0.764 nan 8.210 nan 0.000 0.443 50 D N 5.231 125.553 120.400 -0.130 0.000 2.699 50 D HA -0.162 4.475 4.640 -0.004 0.000 0.239 50 D C 1.238 177.480 176.300 -0.097 0.000 1.136 50 D CA 1.562 55.507 54.000 -0.092 0.000 0.668 50 D CB -1.077 39.686 40.800 -0.061 0.000 1.060 50 D HN 1.145 nan 8.370 nan 0.000 0.429 51 G N -0.889 107.827 108.800 -0.140 0.000 2.162 51 G HA2 -0.327 3.630 3.960 -0.004 0.000 0.260 51 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.260 51 G C -0.001 174.822 174.900 -0.127 0.000 0.976 51 G CA 0.484 45.510 45.100 -0.123 0.000 0.655 51 G HN 0.417 nan 8.290 nan 0.000 0.533 52 Q N -1.054 118.644 119.800 -0.170 0.000 2.340 52 Q HA 0.527 4.864 4.340 -0.004 0.000 0.268 52 Q C -0.775 175.104 176.000 -0.201 0.000 1.031 52 Q CA -0.864 54.877 55.803 -0.103 0.000 0.804 52 Q CB 1.168 29.879 28.738 -0.045 0.000 1.286 52 Q HN 0.381 nan 8.270 nan 0.000 0.448 53 W N 2.037 123.309 121.300 -0.046 0.000 2.345 53 W HA 0.423 5.081 4.660 -0.004 0.000 0.308 53 W C -0.169 176.294 176.519 -0.092 0.000 1.273 53 W CA -0.312 56.990 57.345 -0.072 0.000 1.243 53 W CB 1.009 30.431 29.460 -0.063 0.000 1.260 53 W HN 0.207 nan 8.180 nan 0.000 0.509 54 V N 4.037 123.994 119.914 0.071 0.000 2.459 54 V HA 0.432 4.550 4.120 -0.004 0.000 0.295 54 V C 0.138 176.124 176.094 -0.180 0.000 1.029 54 V CA -0.862 61.402 62.300 -0.060 0.000 0.874 54 V CB 1.568 33.316 31.823 -0.125 0.000 0.985 54 V HN 0.407 nan 8.190 nan 0.000 0.438 55 T N 3.923 118.375 114.554 -0.170 0.000 2.829 55 T HA 0.417 4.764 4.350 -0.004 0.000 0.282 55 T C -0.376 174.163 174.700 -0.267 0.000 0.990 55 T CA -0.363 61.611 62.100 -0.210 0.000 1.028 55 T CB 0.354 69.173 68.868 -0.081 0.000 0.951 55 T HN 0.606 nan 8.240 nan 0.000 0.460 56 H N 3.330 122.410 119.070 0.016 0.000 2.685 56 H HA 0.216 4.770 4.556 -0.004 0.000 0.286 56 H C 1.169 176.487 175.328 -0.016 0.000 1.102 56 H CA -0.339 55.739 56.048 0.050 0.000 1.254 56 H CB 0.825 30.598 29.762 0.019 0.000 1.397 56 H HN 0.738 nan 8.280 nan 0.000 0.473 57 Q N 2.407 122.287 119.800 0.134 0.000 2.173 57 Q HA -0.173 4.164 4.340 -0.004 0.000 0.208 57 Q C 1.900 177.902 176.000 0.003 0.000 0.989 57 Q CA 1.670 57.489 55.803 0.028 0.000 0.872 57 Q CB -0.012 28.744 28.738 0.029 0.000 0.909 57 Q HN 0.786 nan 8.270 nan 0.000 0.420 58 W N 0.343 121.601 121.300 -0.071 0.000 2.425 58 W HA -0.100 4.557 4.660 -0.004 0.000 0.277 58 W C 1.070 177.524 176.519 -0.109 0.000 1.231 58 W CA 0.477 57.754 57.345 -0.113 0.000 1.248 58 W CB -0.730 28.688 29.460 -0.071 0.000 1.117 58 W HN 0.088 nan 8.180 nan 0.000 0.568 59 L N 1.320 122.130 121.223 -0.688 0.000 2.156 59 L HA -0.097 4.240 4.340 -0.004 0.000 0.208 59 L C 2.793 179.442 176.870 -0.367 0.000 1.095 59 L CA 1.261 55.672 54.840 -0.716 0.000 0.770 59 L CB -0.679 40.955 42.059 -0.709 0.000 0.914 59 L HN -0.163 nan 8.230 nan 0.000 0.439 60 K N 0.468 120.709 120.400 -0.266 0.000 2.097 60 K HA -0.166 4.151 4.320 -0.004 0.000 0.206 60 K C 2.077 178.519 176.600 -0.264 0.000 1.049 60 K CA 1.183 57.339 56.287 -0.218 0.000 0.933 60 K CB -0.045 32.358 32.500 -0.162 0.000 0.717 60 K HN 0.303 nan 8.250 nan 0.000 0.442 61 K N 0.602 120.796 120.400 -0.343 0.000 2.097 61 K HA -0.082 4.235 4.320 -0.004 0.000 0.205 61 K C 2.235 178.743 176.600 -0.154 0.000 1.050 61 K CA 1.108 57.113 56.287 -0.470 0.000 0.938 61 K CB -0.130 31.949 32.500 -0.701 0.000 0.718 61 K HN 0.097 nan 8.250 nan 0.000 0.442 62 A N 1.112 123.842 122.820 -0.149 0.000 1.883 62 A HA -0.148 4.169 4.320 -0.004 0.000 0.217 62 A C 2.390 179.858 177.584 -0.192 0.000 1.186 62 A CA 1.563 53.531 52.037 -0.115 0.000 0.624 62 A CB -0.777 18.116 19.000 -0.178 0.000 0.822 62 A HN 0.070 nan 8.150 nan 0.000 0.444 63 V N 0.010 119.757 119.914 -0.278 0.000 2.295 63 V HA -0.268 3.850 4.120 -0.004 0.000 0.246 63 V C 2.588 178.228 176.094 -0.757 0.000 1.049 63 V CA 2.031 64.072 62.300 -0.432 0.000 1.024 63 V CB -0.764 30.847 31.823 -0.353 0.000 0.648 63 V HN 0.572 nan 8.190 nan 0.000 0.447 64 L N -0.862 120.073 121.223 -0.480 0.000 2.042 64 L HA -0.204 4.133 4.340 -0.004 0.000 0.210 64 L C 2.352 179.116 176.870 -0.177 0.000 1.076 64 L CA 1.523 56.159 54.840 -0.341 0.000 0.749 64 L CB -0.458 41.654 42.059 0.089 0.000 0.893 64 L HN 0.306 nan 8.230 nan 0.000 0.432 65 L N -0.795 120.399 121.223 -0.048 0.000 2.156 65 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 65 L C 2.857 179.716 176.870 -0.018 0.000 1.095 65 L CA 1.165 56.023 54.840 0.029 0.000 0.770 65 L CB -0.604 41.516 42.059 0.101 0.000 0.914 65 L HN 0.380 nan 8.230 nan 0.000 0.439 66 S N 0.339 115.972 115.700 -0.112 0.000 2.392 66 S HA -0.236 4.231 4.470 -0.004 0.000 0.232 66 S C 1.899 176.560 174.600 0.103 0.000 1.041 66 S CA 1.292 59.459 58.200 -0.054 0.000 1.026 66 S CB -0.686 62.439 63.200 -0.125 0.000 0.845 66 S HN 0.263 nan 8.310 nan 0.000 0.465 67 F N 2.023 121.988 119.950 0.024 0.000 2.084 67 F HA 0.224 4.748 4.527 -0.004 0.000 0.296 67 F C 2.844 178.651 175.800 0.012 0.000 1.111 67 F CA 0.727 58.735 58.000 0.013 0.000 1.224 67 F CB -1.345 37.667 39.000 0.020 0.000 0.991 67 F HN 0.225 nan 8.300 nan 0.000 0.471 68 R N 1.074 121.698 120.500 0.206 0.000 2.096 68 R HA -0.129 4.208 4.340 -0.004 0.000 0.235 68 R C 1.980 178.328 176.300 0.080 0.000 1.127 68 R CA 1.712 57.883 56.100 0.118 0.000 0.968 68 R CB -0.448 29.897 30.300 0.076 0.000 0.861 68 R HN 0.493 nan 8.270 nan 0.000 0.440 69 I N -2.007 118.608 120.570 0.075 0.000 3.684 69 I HA 0.178 4.346 4.170 -0.004 0.000 0.304 69 I C -0.534 175.613 176.117 0.051 0.000 1.278 69 I CA -0.028 61.304 61.300 0.054 0.000 1.272 69 I CB 0.054 38.082 38.000 0.047 0.000 1.029 69 I HN -0.068 nan 8.210 nan 0.000 0.458 70 N N 2.122 120.859 118.700 0.061 0.000 2.284 70 N HA 0.291 5.028 4.740 -0.004 0.000 0.300 70 N C -1.069 174.452 175.510 0.019 0.000 1.047 70 N CA -0.465 52.611 53.050 0.043 0.000 0.821 70 N CB 1.886 40.405 38.487 0.053 0.000 1.337 70 N HN 0.095 nan 8.380 nan 0.000 0.482 71 D N 0.667 121.068 120.400 0.002 0.000 2.344 71 D HA 0.142 4.780 4.640 -0.004 0.000 0.244 71 D C 0.232 176.473 176.300 -0.098 0.000 1.134 71 D CA 0.122 54.106 54.000 -0.027 0.000 0.930 71 D CB 0.945 41.745 40.800 0.001 0.000 1.175 71 D HN 0.282 nan 8.370 nan 0.000 0.437 72 N N 1.149 119.718 118.700 -0.217 0.000 2.453 72 N HA 0.065 4.802 4.740 -0.004 0.000 0.253 72 N C 0.028 175.313 175.510 -0.375 0.000 1.252 72 N CA 0.188 52.940 53.050 -0.498 0.000 0.917 72 N CB 0.960 38.785 38.487 -1.102 0.000 1.117 72 N HN 0.429 nan 8.380 nan 0.000 0.442 73 Q N -1.510 118.118 119.800 -0.286 0.000 2.416 73 Q HA 0.462 4.799 4.340 -0.004 0.000 0.281 73 Q C -1.455 174.657 176.000 0.187 0.000 1.067 73 Q CA -0.974 54.848 55.803 0.031 0.000 0.809 73 Q CB 0.876 29.639 28.738 0.041 0.000 1.418 73 Q HN 0.155 nan 8.270 nan 0.000 0.411 74 V N 2.692 122.789 119.914 0.305 0.000 2.585 74 V HA 0.161 4.278 4.120 -0.004 0.000 0.296 74 V C -0.079 176.129 176.094 0.190 0.000 1.035 74 V CA 0.400 62.868 62.300 0.279 0.000 1.084 74 V CB 0.218 32.139 31.823 0.163 0.000 0.953 74 V HN 0.786 nan 8.190 nan 0.000 0.483 75 M N 4.336 124.066 119.600 0.217 0.000 2.125 75 M HA 0.389 4.866 4.480 -0.004 0.000 0.321 75 M C -0.257 176.176 176.300 0.222 0.000 0.983 75 M CA -0.483 54.949 55.300 0.220 0.000 0.934 75 M CB 1.598 34.346 32.600 0.246 0.000 1.542 75 M HN 0.475 nan 8.290 nan 0.000 0.424 76 E N 1.975 122.264 120.200 0.148 0.000 2.417 76 E HA 0.148 4.495 4.350 -0.004 0.000 0.261 76 E C 0.652 177.342 176.600 0.150 0.000 1.000 76 E CA 0.301 56.759 56.400 0.097 0.000 0.919 76 E CB 1.102 30.848 29.700 0.075 0.000 0.955 76 E HN 0.950 nan 8.360 nan 0.000 0.455 77 G N 1.666 110.503 108.800 0.061 0.000 4.100 77 G HA2 0.402 4.359 3.960 -0.004 0.000 0.294 77 G HA3 0.402 4.359 3.960 -0.004 0.000 0.294 77 G C 0.765 175.703 174.900 0.063 0.000 1.040 77 G CA 0.604 45.798 45.100 0.156 0.000 0.829 77 G HN 0.657 nan 8.290 nan 0.000 0.505 78 A N 1.246 124.087 122.820 0.034 0.000 1.619 78 A HA -0.288 4.030 4.320 -0.004 0.000 0.328 78 A C 1.935 179.514 177.584 -0.008 0.000 1.894 78 A CA 1.845 53.896 52.037 0.024 0.000 1.077 78 A CB -1.411 17.617 19.000 0.047 0.000 1.467 78 A HN 0.867 nan 8.150 nan 0.000 0.713 79 E N 0.610 120.804 120.200 -0.010 0.000 2.442 79 E HA 0.239 4.586 4.350 -0.004 0.000 0.195 79 E C 0.829 177.388 176.600 -0.069 0.000 1.030 79 E CA 1.706 58.091 56.400 -0.025 0.000 0.869 79 E CB 0.130 29.827 29.700 -0.004 0.000 0.857 79 E HN 0.957 nan 8.360 nan 0.000 0.505 80 T N -0.585 113.889 114.554 -0.133 0.000 2.778 80 T HA 0.619 4.966 4.350 -0.004 0.000 0.293 80 T C -1.380 173.086 174.700 -0.389 0.000 1.144 80 T CA -0.736 61.216 62.100 -0.246 0.000 1.010 80 T CB 1.698 70.397 68.868 -0.282 0.000 1.325 80 T HN 0.004 nan 8.240 nan 0.000 0.515 81 R N 0.247 120.474 120.500 -0.454 0.000 2.795 81 R HA 0.660 4.997 4.340 -0.004 0.000 0.275 81 R C -1.417 174.570 176.300 -0.521 0.000 0.981 81 R CA -0.704 55.144 56.100 -0.421 0.000 0.917 81 R CB 1.717 31.925 30.300 -0.152 0.000 1.202 81 R HN 0.545 nan 8.270 nan 0.000 0.469 82 Y N -0.190 120.153 120.300 0.072 0.000 2.659 82 Y HA 0.497 5.045 4.550 -0.004 0.000 0.333 82 Y C -0.871 175.138 175.900 0.182 0.000 1.064 82 Y CA -1.002 57.155 58.100 0.095 0.000 1.141 82 Y CB 1.313 39.815 38.460 0.069 0.000 1.316 82 Y HN 0.461 nan 8.280 nan 0.000 0.509 83 Y N 1.287 121.691 120.300 0.174 0.000 2.294 83 Y HA 0.479 5.026 4.550 -0.004 0.000 0.329 83 Y C -1.750 174.187 175.900 0.060 0.000 1.135 83 Y CA -1.025 57.128 58.100 0.089 0.000 1.213 83 Y CB 0.977 39.468 38.460 0.051 0.000 1.141 83 Y HN 0.772 nan 8.280 nan 0.000 0.446 84 D N 2.308 122.588 120.400 -0.200 0.000 2.692 84 D HA 0.369 5.006 4.640 -0.004 0.000 0.290 84 D C -0.627 175.551 176.300 -0.202 0.000 1.281 84 D CA -0.413 53.463 54.000 -0.207 0.000 0.804 84 D CB 1.468 42.219 40.800 -0.082 0.000 1.331 84 D HN 0.497 nan 8.370 nan 0.000 0.432 85 K N -0.423 119.886 120.400 -0.153 0.000 2.402 85 K HA 0.390 4.708 4.320 -0.004 0.000 0.204 85 K C -0.582 176.012 176.600 -0.011 0.000 1.056 85 K CA -0.241 55.991 56.287 -0.091 0.000 1.069 85 K CB 0.895 33.342 32.500 -0.088 0.000 0.888 85 K HN 0.032 nan 8.250 nan 0.000 0.546 86 V N 3.926 123.832 119.914 -0.014 0.000 2.328 86 V HA 0.326 4.444 4.120 -0.004 0.000 0.278 86 V C -2.273 173.830 176.094 0.015 0.000 1.021 86 V CA -1.990 60.331 62.300 0.036 0.000 0.838 86 V CB 0.891 32.742 31.823 0.046 0.000 0.999 86 V HN 0.141 nan 8.190 nan 0.000 0.447 87 P HA 0.325 nan 4.420 nan 0.000 0.274 87 P C -0.661 176.629 177.300 -0.016 0.000 1.260 87 P CA -0.519 62.586 63.100 0.009 0.000 0.793 87 P CB 0.485 32.195 31.700 0.017 0.000 1.048 88 M N 0.733 120.323 119.600 -0.018 0.000 2.157 88 M HA 0.211 4.688 4.480 -0.004 0.000 0.354 88 M C 1.503 177.731 176.300 -0.120 0.000 1.170 88 M CA -0.465 54.803 55.300 -0.055 0.000 1.060 88 M CB 0.903 33.504 32.600 0.002 0.000 1.615 88 M HN 0.484 nan 8.290 nan 0.000 0.460 89 K N 2.580 122.794 120.400 -0.309 0.000 2.059 89 K HA -0.163 4.155 4.320 -0.004 0.000 0.212 89 K C 0.696 177.024 176.600 -0.454 0.000 1.050 89 K CA 2.080 58.067 56.287 -0.501 0.000 0.927 89 K CB 0.089 32.001 32.500 -0.981 0.000 0.714 89 K HN 0.490 nan 8.250 nan 0.000 0.447 90 F N 0.099 119.960 119.950 -0.148 0.000 2.765 90 F HA 0.273 4.797 4.527 -0.005 0.000 0.302 90 F C 1.941 177.773 175.800 0.053 0.000 1.111 90 F CA 0.126 58.010 58.000 -0.194 0.000 1.359 90 F CB -0.265 38.683 39.000 -0.087 0.000 1.097 90 F HN 0.074 nan 8.300 nan 0.000 0.577 91 A N 0.377 123.306 122.820 0.182 0.000 1.978 91 A HA -0.055 4.262 4.320 -0.004 0.000 0.220 91 A C 2.482 180.170 177.584 0.174 0.000 1.170 91 A CA 1.912 54.050 52.037 0.169 0.000 0.636 91 A CB -1.165 17.902 19.000 0.112 0.000 0.810 91 A HN 0.401 nan 8.150 nan 0.000 0.448 92 G N -3.070 105.842 108.800 0.187 0.000 3.020 92 G HA2 0.291 4.248 3.960 -0.004 0.000 0.217 92 G HA3 0.291 4.248 3.960 -0.004 0.000 0.217 92 G C 0.052 175.041 174.900 0.149 0.000 1.144 92 G CA -0.354 44.833 45.100 0.146 0.000 0.760 92 G HN 0.305 nan 8.290 nan 0.000 0.548 93 Y N 3.093 123.373 120.300 -0.033 0.000 2.729 93 Y HA 0.153 4.700 4.550 -0.004 0.000 0.331 93 Y C 0.887 176.720 175.900 -0.112 0.000 1.208 93 Y CA -1.006 56.978 58.100 -0.193 0.000 1.521 93 Y CB 0.300 38.414 38.460 -0.575 0.000 1.233 93 Y HN 0.314 nan 8.280 nan 0.000 0.539 94 D N 0.644 121.011 120.400 -0.055 0.000 2.432 94 D HA 0.104 4.741 4.640 -0.004 0.000 0.258 94 D C 0.959 177.328 176.300 0.116 0.000 1.146 94 D CA -0.580 53.447 54.000 0.044 0.000 1.015 94 D CB 0.518 41.324 40.800 0.010 0.000 1.107 94 D HN 0.582 nan 8.370 nan 0.000 0.529 95 E N -0.205 120.100 120.200 0.176 0.000 2.085 95 E HA -0.254 4.093 4.350 -0.004 0.000 0.194 95 E C 1.986 178.660 176.600 0.125 0.000 0.994 95 E CA 1.429 57.955 56.400 0.210 0.000 0.801 95 E CB -0.297 29.471 29.700 0.113 0.000 0.743 95 E HN 0.554 nan 8.360 nan 0.000 0.453 96 A N 1.258 124.104 122.820 0.042 0.000 1.892 96 A HA -0.259 4.059 4.320 -0.004 0.000 0.218 96 A C 2.181 179.744 177.584 -0.033 0.000 1.188 96 A CA 1.821 53.858 52.037 0.000 0.000 0.631 96 A CB -0.628 18.360 19.000 -0.020 0.000 0.822 96 A HN 0.230 nan 8.150 nan 0.000 0.447 97 R N -1.904 118.534 120.500 -0.104 0.000 2.073 97 R HA -0.134 4.203 4.340 -0.004 0.000 0.234 97 R C 1.852 178.065 176.300 -0.144 0.000 1.134 97 R CA 1.737 57.695 56.100 -0.237 0.000 0.952 97 R CB -0.394 29.571 30.300 -0.558 0.000 0.850 97 R HN 0.445 nan 8.270 nan 0.000 0.433 98 F N 1.164 121.088 119.950 -0.043 0.000 2.126 98 F HA -0.201 4.323 4.527 -0.005 0.000 0.299 98 F C 2.643 178.295 175.800 -0.247 0.000 1.096 98 F CA 1.639 59.555 58.000 -0.140 0.000 1.255 98 F CB -0.570 38.357 39.000 -0.122 0.000 0.997 98 F HN 0.181 nan 8.300 nan 0.000 0.479 99 Q N 0.303 120.142 119.800 0.064 0.000 2.119 99 Q HA -0.209 4.128 4.340 -0.004 0.000 0.201 99 Q C 2.311 178.293 176.000 -0.029 0.000 0.972 99 Q CA 1.798 57.595 55.803 -0.009 0.000 0.847 99 Q CB -0.021 28.718 28.738 0.002 0.000 0.903 99 Q HN 0.496 nan 8.270 nan 0.000 0.433 100 R N -0.554 119.931 120.500 -0.024 0.000 2.153 100 R HA -0.019 4.318 4.340 -0.004 0.000 0.218 100 R C 1.452 177.755 176.300 0.005 0.000 1.072 100 R CA 1.310 57.403 56.100 -0.011 0.000 0.990 100 R CB -0.191 30.104 30.300 -0.009 0.000 0.889 100 R HN 0.221 nan 8.270 nan 0.000 0.452 101 E N 0.699 120.887 120.200 -0.020 0.000 2.427 101 E HA 0.030 4.377 4.350 -0.004 0.000 0.196 101 E C 0.655 177.272 176.600 0.027 0.000 1.028 101 E CA 0.444 56.874 56.400 0.050 0.000 0.864 101 E CB 0.178 29.972 29.700 0.158 0.000 0.813 101 E HN 0.664 nan 8.360 nan 0.000 0.514 102 G N 1.624 110.362 108.800 -0.104 0.000 2.160 102 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.251 102 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.251 102 G C 0.001 174.913 174.900 0.020 0.000 1.008 102 G CA 0.821 45.901 45.100 -0.033 0.000 0.724 102 G HN 0.321 nan 8.290 nan 0.000 0.514 103 F N -1.672 118.294 119.950 0.027 0.000 2.661 103 F HA 0.954 5.478 4.527 -0.005 0.000 0.347 103 F C 0.173 175.936 175.800 -0.062 0.000 1.086 103 F CA -2.400 55.585 58.000 -0.025 0.000 1.016 103 F CB 1.030 40.003 39.000 -0.044 0.000 1.368 103 F HN 0.037 nan 8.300 nan 0.000 0.505 104 R N 0.295 120.916 120.500 0.202 0.000 2.686 104 R HA 0.746 5.084 4.340 -0.004 0.000 0.286 104 R C -1.900 174.413 176.300 0.020 0.000 0.969 104 R CA -1.126 54.968 56.100 -0.010 0.000 0.898 104 R CB 2.528 32.787 30.300 -0.068 0.000 1.183 104 R HN 0.601 nan 8.270 nan 0.000 0.456 105 V N 3.540 123.357 119.914 -0.163 0.000 2.349 105 V HA 0.267 4.384 4.120 -0.004 0.000 0.284 105 V C -0.414 175.558 176.094 -0.204 0.000 1.014 105 V CA -0.820 61.364 62.300 -0.194 0.000 0.826 105 V CB 1.633 33.217 31.823 -0.398 0.000 1.009 105 V HN 0.463 nan 8.190 nan 0.000 0.431 106 V N 7.830 127.662 119.914 -0.136 0.000 2.385 106 V HA 0.318 4.435 4.120 -0.004 0.000 0.269 106 V C -2.119 173.910 176.094 -0.108 0.000 1.043 106 V CA -1.981 60.241 62.300 -0.129 0.000 0.906 106 V CB 1.398 33.149 31.823 -0.121 0.000 0.995 106 V HN 0.665 nan 8.190 nan 0.000 0.467 107 P HA 0.162 nan 4.420 nan 0.000 0.268 107 P C -2.223 175.047 177.300 -0.050 0.000 1.205 107 P CA -1.135 61.935 63.100 -0.050 0.000 0.771 107 P CB 0.062 31.740 31.700 -0.036 0.000 0.858 108 P HA 0.198 nan 4.420 nan 0.000 0.241 108 P C -0.285 177.059 177.300 0.072 0.000 1.783 108 P CA -0.294 62.840 63.100 0.055 0.000 1.052 108 P CB -0.106 31.671 31.700 0.128 0.000 1.594 109 A N 0.841 123.676 122.820 0.024 0.000 2.511 109 A HA 0.456 4.774 4.320 -0.004 0.000 0.242 109 A C 0.407 178.075 177.584 0.141 0.000 1.069 109 A CA 0.718 52.793 52.037 0.064 0.000 0.763 109 A CB -0.166 18.839 19.000 0.009 0.000 1.001 109 A HN 0.300 nan 8.150 nan 0.000 0.498 110 T N 0.285 114.962 114.554 0.205 0.000 2.896 110 T HA 0.635 4.982 4.350 -0.004 0.000 0.297 110 T C -0.826 173.954 174.700 0.133 0.000 1.108 110 T CA -0.608 61.635 62.100 0.239 0.000 1.004 110 T CB 1.684 70.682 68.868 0.216 0.000 1.159 110 T HN 0.660 nan 8.240 nan 0.000 0.499 111 V N 1.177 121.093 119.914 0.003 0.000 2.760 111 V HA 0.502 4.620 4.120 -0.004 0.000 0.309 111 V C -0.134 175.760 176.094 -0.334 0.000 1.077 111 V CA -1.071 61.056 62.300 -0.289 0.000 0.910 111 V CB 2.131 33.716 31.823 -0.397 0.000 1.008 111 V HN 0.726 nan 8.190 nan 0.000 0.424 112 R N 2.017 122.310 120.500 -0.346 0.000 2.490 112 R HA 0.278 4.615 4.340 -0.004 0.000 0.280 112 R C 0.198 176.364 176.300 -0.223 0.000 1.077 112 R CA -0.476 55.499 56.100 -0.208 0.000 1.065 112 R CB 0.713 30.931 30.300 -0.137 0.000 1.003 112 R HN 0.610 nan 8.270 nan 0.000 0.470 113 K N 1.241 121.544 120.400 -0.161 0.000 2.453 113 K HA -0.013 4.304 4.320 -0.004 0.000 0.280 113 K C 0.389 176.935 176.600 -0.090 0.000 1.045 113 K CA 1.210 57.416 56.287 -0.134 0.000 1.059 113 K CB 0.247 32.703 32.500 -0.072 0.000 0.901 113 K HN 0.838 nan 8.250 nan 0.000 0.475 114 G N 1.829 110.571 108.800 -0.097 0.000 2.159 114 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.170 114 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.170 114 G C -0.368 174.491 174.900 -0.069 0.000 1.007 114 G CA -0.201 44.856 45.100 -0.070 0.000 0.672 114 G HN 0.846 nan 8.290 nan 0.000 0.507 115 A N -0.130 122.625 122.820 -0.108 0.000 2.350 115 A HA 0.814 5.131 4.320 -0.004 0.000 0.324 115 A C -0.763 176.764 177.584 -0.096 0.000 1.118 115 A CA -0.749 51.227 52.037 -0.100 0.000 0.783 115 A CB 1.427 20.322 19.000 -0.175 0.000 1.236 115 A HN 1.293 nan 8.150 nan 0.000 0.457 116 F N 3.635 123.442 119.950 -0.240 0.000 2.404 116 F HA 0.642 5.166 4.527 -0.004 0.000 0.345 116 F C -0.720 174.810 175.800 -0.451 0.000 1.110 116 F CA -1.250 56.538 58.000 -0.354 0.000 1.130 116 F CB 0.823 39.510 39.000 -0.521 0.000 1.129 116 F HN 0.310 nan 8.300 nan 0.000 0.500 117 I N 6.257 126.015 120.570 -1.354 0.000 2.410 117 I HA 0.425 4.592 4.170 -0.004 0.000 0.286 117 I C 0.163 175.300 176.117 -1.633 0.000 1.009 117 I CA -0.862 59.619 61.300 -1.365 0.000 1.111 117 I CB 0.540 37.722 38.000 -1.363 0.000 1.262 117 I HN 0.730 nan 8.210 nan 0.000 0.443 118 A N 6.714 128.808 122.820 -1.210 0.000 2.257 118 A HA 0.559 4.876 4.320 -0.004 0.000 0.289 118 A C 0.597 178.134 177.584 -0.079 0.000 1.095 118 A CA -0.604 51.099 52.037 -0.558 0.000 0.836 118 A CB 0.530 19.453 19.000 -0.129 0.000 1.111 118 A HN 0.769 nan 8.150 nan 0.000 0.497 119 R N 0.464 121.033 120.500 0.116 0.000 2.619 119 R HA -0.070 4.267 4.340 -0.004 0.000 0.268 119 R C -0.174 176.188 176.300 0.104 0.000 0.990 119 R CA 1.106 57.299 56.100 0.157 0.000 1.092 119 R CB -0.141 30.239 30.300 0.134 0.000 0.935 119 R HN 0.834 nan 8.270 nan 0.000 0.415 120 N N -0.120 118.645 118.700 0.108 0.000 2.863 120 N HA -0.188 4.549 4.740 -0.004 0.000 0.245 120 N C -0.394 175.142 175.510 0.043 0.000 1.001 120 N CA 1.759 54.846 53.050 0.062 0.000 0.901 120 N CB -1.542 36.970 38.487 0.042 0.000 1.124 120 N HN 0.856 nan 8.380 nan 0.000 0.582 121 T N -2.593 111.991 114.554 0.050 0.000 2.874 121 T HA 0.653 5.000 4.350 -0.004 0.000 0.281 121 T C 0.259 174.970 174.700 0.018 0.000 0.994 121 T CA -0.552 61.544 62.100 -0.006 0.000 1.015 121 T CB 2.382 71.201 68.868 -0.082 0.000 1.028 121 T HN -0.068 nan 8.240 nan 0.000 0.523 122 V N 2.606 122.502 119.914 -0.029 0.000 2.525 122 V HA 0.364 4.481 4.120 -0.004 0.000 0.299 122 V C -0.320 175.742 176.094 -0.053 0.000 1.034 122 V CA -0.874 61.408 62.300 -0.031 0.000 0.863 122 V CB 1.555 33.345 31.823 -0.054 0.000 0.999 122 V HN 0.839 nan 8.190 nan 0.000 0.423 123 L N 5.686 126.881 121.223 -0.046 0.000 2.287 123 L HA 0.444 4.781 4.340 -0.004 0.000 0.280 123 L C 0.218 177.045 176.870 -0.072 0.000 1.055 123 L CA -0.241 54.566 54.840 -0.055 0.000 0.863 123 L CB 0.939 42.975 42.059 -0.038 0.000 1.245 123 L HN 0.518 nan 8.230 nan 0.000 0.432 124 M N 3.364 122.910 119.600 -0.089 0.000 2.113 124 M HA 0.244 4.721 4.480 -0.004 0.000 0.288 124 M C -2.040 174.157 176.300 -0.171 0.000 1.225 124 M CA -2.252 52.965 55.300 -0.137 0.000 1.148 124 M CB -0.490 32.021 32.600 -0.148 0.000 1.388 124 M HN 0.104 nan 8.290 nan 0.000 0.469 125 P HA -0.004 nan 4.420 nan 0.000 0.257 125 P C -0.686 176.468 177.300 -0.244 0.000 1.162 125 P CA 0.544 63.445 63.100 -0.330 0.000 0.762 125 P CB 0.164 31.418 31.700 -0.743 0.000 0.753 126 S N 2.505 118.212 115.700 0.011 0.000 2.688 126 S HA 0.534 5.002 4.470 -0.004 0.000 0.266 126 S C -2.134 172.608 174.600 0.236 0.000 1.061 126 S CA -0.863 57.412 58.200 0.125 0.000 0.844 126 S CB 0.747 63.973 63.200 0.043 0.000 1.103 126 S HN 0.283 nan 8.310 nan 0.000 0.471 127 Y N 0.395 120.729 120.300 0.057 0.000 2.421 127 Y HA 0.684 5.232 4.550 -0.004 0.000 0.339 127 Y C -1.492 174.414 175.900 0.010 0.000 0.996 127 Y CA -0.806 57.317 58.100 0.038 0.000 1.046 127 Y CB 1.954 40.442 38.460 0.046 0.000 1.226 127 Y HN 0.796 nan 8.280 nan 0.000 0.445 128 V N 6.437 126.052 119.914 -0.498 0.000 2.378 128 V HA 0.341 4.458 4.120 -0.004 0.000 0.288 128 V C -0.195 175.484 176.094 -0.693 0.000 1.016 128 V CA -0.952 61.086 62.300 -0.437 0.000 0.840 128 V CB 1.264 32.923 31.823 -0.274 0.000 0.994 128 V HN 0.781 nan 8.190 nan 0.000 0.431 129 N N 2.620 121.037 118.700 -0.472 0.000 2.434 129 N HA 0.372 5.109 4.740 -0.004 0.000 0.266 129 N C -0.161 175.249 175.510 -0.167 0.000 1.223 129 N CA -0.533 52.322 53.050 -0.324 0.000 0.972 129 N CB 1.373 39.823 38.487 -0.061 0.000 1.207 129 N HN 0.749 nan 8.380 nan 0.000 0.525 130 I N 0.170 120.702 120.570 -0.064 0.000 2.752 130 I HA 0.111 4.278 4.170 -0.004 0.000 0.287 130 I C 1.329 177.437 176.117 -0.015 0.000 1.188 130 I CA 1.310 62.598 61.300 -0.020 0.000 1.427 130 I CB 0.039 38.094 38.000 0.092 0.000 1.365 130 I HN 0.845 nan 8.210 nan 0.000 0.585 131 G N 4.533 113.312 108.800 -0.034 0.000 2.225 131 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.254 131 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.254 131 G C 0.383 175.293 174.900 0.017 0.000 0.988 131 G CA 0.144 45.229 45.100 -0.025 0.000 0.625 131 G HN 1.222 nan 8.290 nan 0.000 0.527 132 A N -0.419 122.404 122.820 0.005 0.000 2.313 132 A HA 0.738 5.055 4.320 -0.004 0.000 0.261 132 A C -0.421 177.246 177.584 0.139 0.000 1.090 132 A CA 0.340 52.404 52.037 0.045 0.000 0.807 132 A CB 0.637 19.626 19.000 -0.019 0.000 1.055 132 A HN 1.373 nan 8.150 nan 0.000 0.492 133 F N 1.261 121.224 119.950 0.023 0.000 2.612 133 F HA 0.516 5.041 4.527 -0.004 0.000 0.332 133 F C -0.986 174.855 175.800 0.069 0.000 1.167 133 F CA -0.557 57.513 58.000 0.116 0.000 0.970 133 F CB 1.776 40.866 39.000 0.151 0.000 1.234 133 F HN 0.295 nan 8.300 nan 0.000 0.453 134 V N 5.793 125.679 119.914 -0.047 0.000 2.350 134 V HA 0.248 4.365 4.120 -0.004 0.000 0.285 134 V C -0.174 175.851 176.094 -0.116 0.000 1.014 134 V CA -0.610 61.663 62.300 -0.044 0.000 0.831 134 V CB 1.119 32.835 31.823 -0.177 0.000 1.000 134 V HN 0.669 nan 8.190 nan 0.000 0.433 135 D N 2.724 123.225 120.400 0.169 0.000 2.447 135 D HA 0.229 4.867 4.640 -0.004 0.000 0.265 135 D C 0.394 176.747 176.300 0.089 0.000 1.250 135 D CA -0.410 53.729 54.000 0.232 0.000 1.046 135 D CB 0.956 42.008 40.800 0.420 0.000 1.095 135 D HN 0.586 nan 8.370 nan 0.000 0.555 136 E N -0.847 119.428 120.200 0.126 0.000 2.413 136 E HA 0.335 4.683 4.350 -0.004 0.000 0.263 136 E C 0.686 177.321 176.600 0.059 0.000 1.015 136 E CA 0.465 56.914 56.400 0.082 0.000 0.916 136 E CB 0.342 30.109 29.700 0.111 0.000 0.947 136 E HN 0.649 nan 8.360 nan 0.000 0.440 137 G N 2.930 111.751 108.800 0.035 0.000 2.153 137 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.252 137 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.252 137 G C 0.298 175.200 174.900 0.003 0.000 0.994 137 G CA 0.412 45.525 45.100 0.022 0.000 0.698 137 G HN 0.492 nan 8.290 nan 0.000 0.521 138 T N 0.330 114.880 114.554 -0.006 0.000 2.909 138 T HA 0.619 4.966 4.350 -0.004 0.000 0.286 138 T C 0.233 174.898 174.700 -0.058 0.000 1.002 138 T CA 0.173 62.263 62.100 -0.018 0.000 1.074 138 T CB 1.373 70.242 68.868 0.000 0.000 0.984 138 T HN 0.464 nan 8.240 nan 0.000 0.495 139 M N 4.115 123.663 119.600 -0.086 0.000 2.227 139 M HA 0.536 5.013 4.480 -0.004 0.000 0.335 139 M C -1.675 174.608 176.300 -0.027 0.000 1.053 139 M CA -0.811 54.411 55.300 -0.130 0.000 0.973 139 M CB 0.905 33.260 32.600 -0.409 0.000 1.623 139 M HN 0.261 nan 8.290 nan 0.000 0.434 140 V N 5.518 125.415 119.914 -0.029 0.000 2.313 140 V HA 0.425 4.543 4.120 -0.004 0.000 0.278 140 V C -0.125 175.964 176.094 -0.009 0.000 1.017 140 V CA -0.737 61.561 62.300 -0.005 0.000 0.823 140 V CB 1.032 32.839 31.823 -0.028 0.000 1.010 140 V HN 0.808 nan 8.190 nan 0.000 0.443 141 D N 2.284 122.701 120.400 0.029 0.000 2.506 141 D HA 0.322 4.960 4.640 -0.004 0.000 0.272 141 D C 0.200 176.462 176.300 -0.063 0.000 1.214 141 D CA -0.209 53.796 54.000 0.007 0.000 1.067 141 D CB 1.720 42.580 40.800 0.100 0.000 1.117 141 D HN 0.432 nan 8.370 nan 0.000 0.578 142 T N 0.717 115.186 114.554 -0.141 0.000 2.834 142 T HA 0.055 4.402 4.350 -0.004 0.000 0.298 142 T C -0.034 174.505 174.700 -0.268 0.000 0.966 142 T CA 0.331 62.194 62.100 -0.395 0.000 1.141 142 T CB -0.244 68.314 68.868 -0.516 0.000 0.905 142 T HN 0.494 nan 8.240 nan 0.000 0.535 143 W N 0.053 121.373 121.300 0.032 0.000 4.435 143 W HA -0.193 4.465 4.660 -0.003 0.000 0.351 143 W C 0.595 177.134 176.519 0.034 0.000 1.319 143 W CA -0.260 57.103 57.345 0.031 0.000 0.791 143 W CB -2.190 27.282 29.460 0.022 0.000 2.419 143 W HN 0.847 nan 8.180 nan 0.000 1.406 144 A N 0.205 123.125 122.820 0.167 0.000 2.252 144 A HA 0.928 5.245 4.320 -0.004 0.000 0.305 144 A C 0.378 178.047 177.584 0.141 0.000 1.097 144 A CA 0.152 52.264 52.037 0.125 0.000 0.849 144 A CB 0.855 19.891 19.000 0.061 0.000 1.142 144 A HN 0.089 nan 8.150 nan 0.000 0.499 145 T N 0.345 114.966 114.554 0.112 0.000 2.971 145 T HA 0.481 4.829 4.350 -0.004 0.000 0.304 145 T C -1.156 173.583 174.700 0.066 0.000 1.038 145 T CA -0.319 61.857 62.100 0.127 0.000 1.007 145 T CB 1.380 70.337 68.868 0.147 0.000 1.055 145 T HN 0.478 nan 8.240 nan 0.000 0.451 146 V N 3.107 123.042 119.914 0.033 0.000 2.293 146 V HA 0.581 4.699 4.120 -0.004 0.000 0.275 146 V C 1.121 177.209 176.094 -0.010 0.000 1.021 146 V CA -0.695 61.603 62.300 -0.004 0.000 0.815 146 V CB 0.929 32.730 31.823 -0.037 0.000 1.025 146 V HN 1.068 nan 8.190 nan 0.000 0.448 147 G N 3.651 112.461 108.800 0.016 0.000 2.716 147 G HA2 0.280 4.237 3.960 -0.004 0.000 0.251 147 G HA3 0.280 4.237 3.960 -0.004 0.000 0.251 147 G C 0.433 175.337 174.900 0.007 0.000 1.224 147 G CA -0.128 44.988 45.100 0.028 0.000 0.891 147 G HN 0.852 nan 8.290 nan 0.000 0.561 148 S N -1.851 113.866 115.700 0.027 0.000 2.537 148 S HA 0.172 4.640 4.470 -0.004 0.000 0.286 148 S C 0.972 175.576 174.600 0.007 0.000 1.299 148 S CA 0.056 58.272 58.200 0.026 0.000 1.067 148 S CB 0.239 63.484 63.200 0.076 0.000 0.864 148 S HN 1.399 nan 8.310 nan 0.000 0.494 149 C N 0.293 119.592 119.300 -0.002 0.000 4.784 149 C HA -0.155 4.302 4.460 -0.004 0.000 0.261 149 C C 1.339 176.319 174.990 -0.016 0.000 1.492 149 C CA 0.133 59.144 59.018 -0.011 0.000 1.622 149 C CB -2.668 25.055 27.740 -0.029 0.000 1.855 149 C HN 1.387 nan 8.230 nan 0.000 0.662 150 A N 0.860 123.671 122.820 -0.016 0.000 2.531 150 A HA 0.392 4.710 4.320 -0.004 0.000 0.236 150 A C 0.401 177.984 177.584 -0.001 0.000 1.062 150 A CA 0.978 52.995 52.037 -0.034 0.000 0.760 150 A CB 0.223 19.209 19.000 -0.023 0.000 0.995 150 A HN 0.544 nan 8.150 nan 0.000 0.501 151 Q N 1.849 121.611 119.800 -0.064 0.000 2.394 151 Q HA 0.384 4.721 4.340 -0.004 0.000 0.259 151 Q C -0.991 175.016 176.000 0.011 0.000 1.021 151 Q CA -0.364 55.434 55.803 -0.007 0.000 0.805 151 Q CB 1.432 30.077 28.738 -0.155 0.000 1.226 151 Q HN 0.570 nan 8.270 nan 0.000 0.476 152 I N 1.960 122.607 120.570 0.129 0.000 2.321 152 I HA 0.342 4.509 4.170 -0.004 0.000 0.291 152 I C 1.108 177.340 176.117 0.193 0.000 0.998 152 I CA -0.469 60.897 61.300 0.109 0.000 1.227 152 I CB 0.758 38.802 38.000 0.073 0.000 1.368 152 I HN 0.476 nan 8.210 nan 0.000 0.466 153 G N 6.144 115.042 108.800 0.163 0.000 2.631 153 G HA2 0.206 4.164 3.960 -0.004 0.000 0.271 153 G HA3 0.206 4.164 3.960 -0.004 0.000 0.271 153 G C 0.037 175.034 174.900 0.161 0.000 1.302 153 G CA -0.602 44.611 45.100 0.189 0.000 1.002 153 G HN 0.565 nan 8.290 nan 0.000 0.519 154 K N 0.643 121.135 120.400 0.153 0.000 2.237 154 K HA 0.108 4.425 4.320 -0.004 0.000 0.270 154 K C 0.042 176.699 176.600 0.095 0.000 1.015 154 K CA -0.270 56.092 56.287 0.124 0.000 0.949 154 K CB 0.418 32.989 32.500 0.119 0.000 0.976 154 K HN 0.496 nan 8.250 nan 0.000 0.472 155 N N -0.416 118.329 118.700 0.075 0.000 2.721 155 N HA -0.170 4.568 4.740 -0.004 0.000 0.249 155 N C -0.859 174.701 175.510 0.083 0.000 1.072 155 N CA 0.493 53.582 53.050 0.065 0.000 0.710 155 N CB -1.437 37.089 38.487 0.065 0.000 0.993 155 N HN 0.181 nan 8.380 nan 0.000 0.547 156 V N 0.676 120.638 119.914 0.080 0.000 2.567 156 V HA 0.182 4.299 4.120 -0.004 0.000 0.289 156 V C 0.584 176.747 176.094 0.116 0.000 1.049 156 V CA -0.370 61.987 62.300 0.095 0.000 0.969 156 V CB 1.806 33.672 31.823 0.071 0.000 0.995 156 V HN 0.289 nan 8.190 nan 0.000 0.471 157 H N 5.145 124.224 119.070 0.014 0.000 2.685 157 H HA 0.486 5.039 4.556 -0.004 0.000 0.307 157 H C -0.954 174.252 175.328 -0.203 0.000 1.017 157 H CA -0.901 55.127 56.048 -0.034 0.000 1.237 157 H CB 0.817 30.643 29.762 0.106 0.000 1.409 157 H HN 0.474 nan 8.280 nan 0.000 0.488 158 L N 4.531 125.848 121.223 0.158 0.000 2.262 158 L HA 0.326 4.663 4.340 -0.004 0.000 0.288 158 L C 0.596 177.447 176.870 -0.033 0.000 1.035 158 L CA -0.440 54.373 54.840 -0.045 0.000 0.820 158 L CB 1.093 43.146 42.059 -0.011 0.000 1.204 158 L HN 0.479 nan 8.230 nan 0.000 0.424 159 S N 1.327 116.852 115.700 -0.292 0.000 2.652 159 S HA 0.414 4.881 4.470 -0.004 0.000 0.267 159 S C 0.594 175.147 174.600 -0.078 0.000 1.201 159 S CA -0.442 57.593 58.200 -0.276 0.000 0.996 159 S CB 1.215 64.155 63.200 -0.433 0.000 1.054 159 S HN 0.742 nan 8.310 nan 0.000 0.561 160 G N -0.696 108.089 108.800 -0.025 0.000 2.380 160 G HA2 0.407 4.365 3.960 -0.004 0.000 0.242 160 G HA3 0.407 4.365 3.960 -0.004 0.000 0.242 160 G C 1.020 175.959 174.900 0.065 0.000 1.298 160 G CA 0.082 45.201 45.100 0.031 0.000 0.878 160 G HN 1.444 nan 8.290 nan 0.000 0.542 161 G N 0.222 109.098 108.800 0.127 0.000 2.148 161 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.254 161 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.254 161 G C 0.334 175.294 174.900 0.100 0.000 0.981 161 G CA 0.251 45.441 45.100 0.150 0.000 0.670 161 G HN 1.171 nan 8.290 nan 0.000 0.528 162 V N 0.683 120.631 119.914 0.057 0.000 2.498 162 V HA 0.650 4.768 4.120 -0.004 0.000 0.279 162 V C 1.064 177.189 176.094 0.053 0.000 1.048 162 V CA 0.446 62.763 62.300 0.028 0.000 0.967 162 V CB 1.567 33.365 31.823 -0.043 0.000 0.988 162 V HN 0.778 nan 8.190 nan 0.000 0.473 163 G N 5.316 114.152 108.800 0.061 0.000 2.470 163 G HA2 0.645 4.602 3.960 -0.004 0.000 0.320 163 G HA3 0.645 4.602 3.960 -0.004 0.000 0.320 163 G C -0.895 174.029 174.900 0.041 0.000 1.245 163 G CA -0.497 44.639 45.100 0.060 0.000 0.935 163 G HN 0.448 nan 8.290 nan 0.000 0.476 164 I N 2.546 123.133 120.570 0.029 0.000 2.328 164 I HA 0.303 4.470 4.170 -0.004 0.000 0.287 164 I C 1.064 177.191 176.117 0.016 0.000 1.012 164 I CA -0.894 60.412 61.300 0.011 0.000 1.195 164 I CB 0.783 38.778 38.000 -0.007 0.000 1.350 164 I HN 0.498 nan 8.210 nan 0.000 0.464 165 G N 4.670 113.478 108.800 0.014 0.000 2.365 165 G HA2 0.390 4.347 3.960 -0.004 0.000 0.249 165 G HA3 0.390 4.347 3.960 -0.004 0.000 0.249 165 G C 0.551 175.456 174.900 0.009 0.000 1.288 165 G CA -0.329 44.782 45.100 0.017 0.000 0.887 165 G HN 0.783 nan 8.290 nan 0.000 0.524 166 G N -0.581 108.232 108.800 0.022 0.000 2.491 166 G HA2 0.412 4.370 3.960 -0.004 0.000 0.238 166 G HA3 0.412 4.370 3.960 -0.004 0.000 0.238 166 G C -0.555 174.353 174.900 0.014 0.000 1.277 166 G CA -0.125 44.988 45.100 0.022 0.000 0.851 166 G HN 0.844 nan 8.290 nan 0.000 0.573 167 V N 3.553 123.471 119.914 0.007 0.000 2.509 167 V HA 0.221 4.338 4.120 -0.004 0.000 0.289 167 V C 0.048 176.146 176.094 0.006 0.000 1.026 167 V CA -0.624 61.677 62.300 0.002 0.000 0.872 167 V CB 1.269 33.080 31.823 -0.020 0.000 1.017 167 V HN 0.629 nan 8.190 nan 0.000 0.436 168 L N 2.276 123.515 121.223 0.026 0.000 3.076 168 L HA 0.489 4.827 4.340 -0.004 0.000 0.173 168 L C 0.858 177.741 176.870 0.022 0.000 1.343 168 L CA 0.518 55.373 54.840 0.024 0.000 0.894 168 L CB -0.191 41.910 42.059 0.069 0.000 1.372 168 L HN 0.588 nan 8.230 nan 0.000 0.565 169 E N 0.982 121.210 120.200 0.047 0.000 2.366 169 E HA 0.219 4.566 4.350 -0.004 0.000 0.266 169 E C -2.208 174.411 176.600 0.031 0.000 1.051 169 E CA -1.484 54.944 56.400 0.047 0.000 0.884 169 E CB 0.092 29.835 29.700 0.070 0.000 1.006 169 E HN 0.185 nan 8.360 nan 0.000 0.417 170 P HA 0.057 nan 4.420 nan 0.000 0.275 170 P C 0.263 177.569 177.300 0.011 0.000 1.228 170 P CA -0.191 62.925 63.100 0.028 0.000 0.786 170 P CB 0.626 32.340 31.700 0.024 0.000 0.927 171 L N 0.724 121.951 121.223 0.007 0.000 2.129 171 L HA -0.258 4.080 4.340 -0.004 0.000 0.212 171 L C 2.454 179.311 176.870 -0.022 0.000 1.087 171 L CA 1.452 56.274 54.840 -0.030 0.000 0.757 171 L CB -0.850 41.171 42.059 -0.063 0.000 0.896 171 L HN 0.529 nan 8.230 nan 0.000 0.434 172 Q N 0.922 120.720 119.800 -0.004 0.000 2.230 172 Q HA 0.001 4.338 4.340 -0.004 0.000 0.202 172 Q C 1.091 177.088 176.000 -0.006 0.000 0.963 172 Q CA 0.931 56.734 55.803 0.000 0.000 0.866 172 Q CB -0.320 28.425 28.738 0.011 0.000 0.931 172 Q HN 0.380 nan 8.270 nan 0.000 0.452 173 A N 2.388 125.204 122.820 -0.007 0.000 2.491 173 A HA 0.196 4.513 4.320 -0.004 0.000 0.261 173 A C -0.557 177.010 177.584 -0.029 0.000 1.101 173 A CA -0.415 51.615 52.037 -0.012 0.000 0.772 173 A CB -0.416 18.579 19.000 -0.008 0.000 1.043 173 A HN 0.454 nan 8.150 nan 0.000 0.501 174 N N 3.716 122.396 118.700 -0.034 0.000 2.356 174 N HA 0.214 4.951 4.740 -0.004 0.000 0.252 174 N C -2.243 173.214 175.510 -0.088 0.000 1.241 174 N CA -0.210 52.802 53.050 -0.062 0.000 0.861 174 N CB 0.289 38.738 38.487 -0.064 0.000 1.075 174 N HN 0.494 nan 8.380 nan 0.000 0.461 175 P HA 0.053 nan 4.420 nan 0.000 0.282 175 P C -0.485 176.717 177.300 -0.163 0.000 1.286 175 P CA -0.304 62.728 63.100 -0.114 0.000 0.777 175 P CB 0.271 31.907 31.700 -0.107 0.000 1.184 176 T N 0.516 114.990 114.554 -0.133 0.000 2.851 176 T HA 0.392 4.739 4.350 -0.004 0.000 0.298 176 T C 0.357 174.923 174.700 -0.224 0.000 0.977 176 T CA 0.259 62.273 62.100 -0.143 0.000 1.126 176 T CB -0.455 68.367 68.868 -0.077 0.000 0.916 176 T HN 0.170 nan 8.240 nan 0.000 0.529 177 I N 4.101 124.494 120.570 -0.295 0.000 2.447 177 I HA 0.361 4.529 4.170 -0.004 0.000 0.287 177 I C -0.708 175.263 176.117 -0.244 0.000 1.023 177 I CA -0.834 60.205 61.300 -0.434 0.000 1.083 177 I CB 1.669 39.127 38.000 -0.902 0.000 1.245 177 I HN 0.371 nan 8.210 nan 0.000 0.434 178 I N 6.084 126.563 120.570 -0.151 0.000 2.354 178 I HA 0.350 4.517 4.170 -0.004 0.000 0.286 178 I C 0.488 176.615 176.117 0.017 0.000 1.007 178 I CA -0.494 60.774 61.300 -0.054 0.000 1.167 178 I CB 0.853 38.840 38.000 -0.022 0.000 1.320 178 I HN 0.618 nan 8.210 nan 0.000 0.458 179 E N 3.568 123.805 120.200 0.062 0.000 2.376 179 E HA 0.101 4.449 4.350 -0.004 0.000 0.254 179 E C -0.565 176.110 176.600 0.124 0.000 1.213 179 E CA -0.684 55.809 56.400 0.155 0.000 0.945 179 E CB 0.889 30.698 29.700 0.183 0.000 1.057 179 E HN 0.386 nan 8.360 nan 0.000 0.479 180 D N 1.552 122.033 120.400 0.136 0.000 2.478 180 D HA -0.049 4.589 4.640 -0.004 0.000 0.234 180 D C 0.173 176.530 176.300 0.094 0.000 1.154 180 D CA 0.546 54.613 54.000 0.111 0.000 0.874 180 D CB 0.149 41.008 40.800 0.099 0.000 1.198 180 D HN 0.360 nan 8.370 nan 0.000 0.455 181 N N -0.776 117.980 118.700 0.093 0.000 2.741 181 N HA -0.196 4.541 4.740 -0.004 0.000 0.250 181 N C -0.688 174.887 175.510 0.109 0.000 1.115 181 N CA 0.404 53.510 53.050 0.094 0.000 0.724 181 N CB -1.810 36.723 38.487 0.077 0.000 1.090 181 N HN 0.296 nan 8.380 nan 0.000 0.558 182 C N 0.664 120.029 119.300 0.108 0.000 2.466 182 C HA 0.568 5.025 4.460 -0.004 0.000 0.379 182 C C 0.848 175.935 174.990 0.163 0.000 1.251 182 C CA -0.677 58.407 59.018 0.111 0.000 2.263 182 C CB -0.160 27.618 27.740 0.063 0.000 2.511 182 C HN 0.350 nan 8.230 nan 0.000 0.573 183 F N 2.797 122.766 119.950 0.032 0.000 2.458 183 F HA 0.702 5.226 4.527 -0.004 0.000 0.336 183 F C -0.657 175.131 175.800 -0.020 0.000 1.114 183 F CA -0.490 57.523 58.000 0.021 0.000 0.987 183 F CB 1.022 40.027 39.000 0.008 0.000 1.130 183 F HN 0.315 nan 8.300 nan 0.000 0.458 184 V N 5.796 125.165 119.914 -0.909 0.000 2.483 184 V HA 0.571 4.689 4.120 -0.004 0.000 0.297 184 V C 0.435 175.969 176.094 -0.934 0.000 1.027 184 V CA -0.745 61.186 62.300 -0.615 0.000 0.855 184 V CB 1.154 32.795 31.823 -0.303 0.000 0.995 184 V HN 1.033 nan 8.190 nan 0.000 0.424 185 G N 2.830 111.306 108.800 -0.541 0.000 2.569 185 G HA2 0.534 4.492 3.960 -0.004 0.000 0.249 185 G HA3 0.534 4.492 3.960 -0.004 0.000 0.249 185 G C 0.366 175.149 174.900 -0.194 0.000 1.216 185 G CA 0.122 45.053 45.100 -0.281 0.000 0.845 185 G HN 1.191 nan 8.290 nan 0.000 0.568 186 A N 0.941 123.703 122.820 -0.097 0.000 2.531 186 A HA 0.445 4.762 4.320 -0.004 0.000 0.236 186 A C 1.375 178.951 177.584 -0.013 0.000 1.062 186 A CA 0.410 52.419 52.037 -0.047 0.000 0.760 186 A CB 0.081 19.085 19.000 0.007 0.000 0.995 186 A HN 1.115 nan 8.150 nan 0.000 0.501 187 R N -0.475 120.043 120.500 0.030 0.000 3.840 187 R HA -0.125 4.213 4.340 -0.004 0.000 0.464 187 R C 0.217 176.595 176.300 0.129 0.000 0.986 187 R CA 1.134 57.297 56.100 0.104 0.000 1.305 187 R CB -3.043 27.335 30.300 0.129 0.000 1.950 187 R HN 0.709 nan 8.270 nan 0.000 0.526 188 S N 1.027 116.724 115.700 -0.005 0.000 2.592 188 S HA 0.383 4.851 4.470 -0.004 0.000 0.271 188 S C 0.180 174.839 174.600 0.097 0.000 1.326 188 S CA -0.428 57.740 58.200 -0.052 0.000 1.024 188 S CB 2.188 65.303 63.200 -0.142 0.000 0.921 188 S HN 0.213 nan 8.310 nan 0.000 0.527 189 E N 0.977 121.290 120.200 0.188 0.000 2.256 189 E HA 0.560 4.908 4.350 -0.004 0.000 0.268 189 E C -1.777 174.895 176.600 0.120 0.000 0.877 189 E CA -0.529 55.974 56.400 0.172 0.000 0.757 189 E CB 1.346 31.182 29.700 0.226 0.000 1.183 189 E HN 0.303 nan 8.360 nan 0.000 0.418 190 V N 5.037 124.987 119.914 0.061 0.000 2.487 190 V HA 0.729 4.847 4.120 -0.004 0.000 0.298 190 V C -0.309 175.801 176.094 0.026 0.000 1.028 190 V CA -0.638 61.684 62.300 0.038 0.000 0.860 190 V CB 1.271 33.095 31.823 0.002 0.000 0.991 190 V HN 0.618 nan 8.190 nan 0.000 0.427 191 V N 0.690 120.621 119.914 0.028 0.000 3.181 191 V HA 0.721 4.838 4.120 -0.004 0.000 0.307 191 V C -0.220 175.880 176.094 0.010 0.000 1.310 191 V CA -1.054 61.257 62.300 0.019 0.000 1.067 191 V CB 1.788 33.629 31.823 0.031 0.000 1.081 191 V HN 0.848 nan 8.190 nan 0.000 0.453 192 E N 0.684 120.887 120.200 0.005 0.000 2.389 192 E HA -0.161 4.187 4.350 -0.004 0.000 0.243 192 E C 1.049 177.643 176.600 -0.010 0.000 1.154 192 E CA 0.816 57.219 56.400 0.004 0.000 0.723 192 E CB -1.683 28.029 29.700 0.020 0.000 1.261 192 E HN 2.278 nan 8.360 nan 0.000 0.390 193 G N -1.019 107.760 108.800 -0.035 0.000 2.168 193 G HA2 -0.384 3.573 3.960 -0.004 0.000 0.257 193 G HA3 -0.384 3.573 3.960 -0.004 0.000 0.257 193 G C 0.516 175.376 174.900 -0.066 0.000 0.997 193 G CA 0.192 45.253 45.100 -0.065 0.000 0.708 193 G HN 0.443 nan 8.290 nan 0.000 0.520 194 V N 0.838 120.728 119.914 -0.040 0.000 2.788 194 V HA 0.226 4.343 4.120 -0.004 0.000 0.307 194 V C 1.151 177.193 176.094 -0.087 0.000 1.069 194 V CA 0.607 62.889 62.300 -0.032 0.000 1.173 194 V CB 1.072 32.895 31.823 -0.000 0.000 0.925 194 V HN 0.323 nan 8.190 nan 0.000 0.492 195 I N 5.005 125.523 120.570 -0.086 0.000 2.355 195 I HA 0.321 4.489 4.170 -0.004 0.000 0.288 195 I C -0.442 175.634 176.117 -0.069 0.000 0.999 195 I CA -0.588 60.633 61.300 -0.131 0.000 1.163 195 I CB 1.782 39.692 38.000 -0.151 0.000 1.316 195 I HN 0.259 nan 8.210 nan 0.000 0.454 196 V N 6.604 126.476 119.914 -0.070 0.000 2.334 196 V HA 0.215 4.332 4.120 -0.004 0.000 0.267 196 V C 0.375 176.467 176.094 -0.002 0.000 1.040 196 V CA -0.630 61.651 62.300 -0.033 0.000 0.866 196 V CB 0.686 32.491 31.823 -0.030 0.000 1.019 196 V HN 0.702 nan 8.190 nan 0.000 0.468 197 E N 3.232 123.440 120.200 0.014 0.000 2.374 197 E HA 0.200 4.547 4.350 -0.004 0.000 0.260 197 E C 0.281 176.913 176.600 0.053 0.000 1.101 197 E CA -0.440 55.991 56.400 0.052 0.000 0.907 197 E CB 0.886 30.616 29.700 0.049 0.000 1.014 197 E HN 0.855 nan 8.360 nan 0.000 0.427 198 E N 0.364 120.610 120.200 0.076 0.000 2.481 198 E HA 0.006 4.353 4.350 -0.004 0.000 0.263 198 E C 0.577 177.210 176.600 0.055 0.000 0.992 198 E CA 0.361 56.805 56.400 0.073 0.000 0.938 198 E CB 0.107 29.853 29.700 0.077 0.000 0.933 198 E HN 0.746 nan 8.360 nan 0.000 0.453 199 G N 2.541 111.378 108.800 0.061 0.000 2.148 199 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.254 199 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.254 199 G C 0.080 175.011 174.900 0.052 0.000 0.981 199 G CA 0.266 45.400 45.100 0.055 0.000 0.670 199 G HN 0.568 nan 8.290 nan 0.000 0.528 200 S N -1.047 114.684 115.700 0.053 0.000 2.601 200 S HA 0.586 5.054 4.470 -0.004 0.000 0.271 200 S C 0.315 174.967 174.600 0.088 0.000 1.305 200 S CA -0.174 58.054 58.200 0.045 0.000 1.022 200 S CB 2.177 65.391 63.200 0.024 0.000 0.940 200 S HN 0.762 nan 8.310 nan 0.000 0.525 201 V N 3.723 123.689 119.914 0.088 0.000 2.409 201 V HA 0.413 4.531 4.120 -0.004 0.000 0.290 201 V C -0.512 175.662 176.094 0.133 0.000 1.017 201 V CA -0.411 61.989 62.300 0.166 0.000 0.841 201 V CB 0.832 32.714 31.823 0.097 0.000 1.003 201 V HN 0.719 nan 8.190 nan 0.000 0.426 202 I N 3.084 123.745 120.570 0.152 0.000 2.359 202 I HA 0.422 4.589 4.170 -0.004 0.000 0.294 202 I C 0.783 176.967 176.117 0.111 0.000 0.987 202 I CA 0.194 61.532 61.300 0.064 0.000 1.225 202 I CB 1.937 39.928 38.000 -0.015 0.000 1.366 202 I HN 0.613 nan 8.210 nan 0.000 0.466 203 S N 5.441 121.180 115.700 0.064 0.000 2.598 203 S HA 0.498 4.966 4.470 -0.004 0.000 0.267 203 S C 0.272 174.881 174.600 0.015 0.000 1.189 203 S CA -0.639 57.616 58.200 0.091 0.000 1.010 203 S CB 0.561 63.783 63.200 0.037 0.000 1.084 203 S HN 0.439 nan 8.310 nan 0.000 0.541 204 M N 1.057 120.666 119.600 0.015 0.000 2.248 204 M HA 0.263 4.740 4.480 -0.004 0.000 0.337 204 M C 1.391 177.622 176.300 -0.115 0.000 1.121 204 M CA 0.979 56.257 55.300 -0.037 0.000 1.155 204 M CB -0.109 32.495 32.600 0.007 0.000 1.514 204 M HN 0.962 nan 8.290 nan 0.000 0.452 205 G N 1.873 110.551 108.800 -0.204 0.000 2.249 205 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.273 205 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.273 205 G C -0.366 174.020 174.900 -0.857 0.000 1.036 205 G CA -0.162 44.667 45.100 -0.451 0.000 0.824 205 G HN 0.587 nan 8.290 nan 0.000 0.504 206 V N 0.338 119.852 119.914 -0.668 0.000 2.394 206 V HA 0.695 4.813 4.120 -0.004 0.000 0.282 206 V C -0.186 175.619 176.094 -0.482 0.000 1.031 206 V CA -0.584 61.450 62.300 -0.443 0.000 0.881 206 V CB 1.041 32.763 31.823 -0.168 0.000 0.982 206 V HN 0.234 nan 8.190 nan 0.000 0.451 207 F N 5.530 125.626 119.950 0.243 0.000 2.430 207 F HA 0.624 5.149 4.527 -0.004 0.000 0.362 207 F C -0.087 175.805 175.800 0.154 0.000 1.103 207 F CA -0.922 57.137 58.000 0.098 0.000 1.045 207 F CB 0.906 39.836 39.000 -0.117 0.000 1.276 207 F HN 0.224 nan 8.300 nan 0.000 0.444 208 I N 2.584 123.294 120.570 0.233 0.000 2.410 208 I HA 0.699 4.866 4.170 -0.004 0.000 0.286 208 I C 0.434 176.625 176.117 0.123 0.000 1.009 208 I CA -0.406 60.993 61.300 0.165 0.000 1.111 208 I CB 1.624 39.682 38.000 0.097 0.000 1.262 208 I HN 0.673 nan 8.210 nan 0.000 0.443 209 G N 3.513 112.388 108.800 0.125 0.000 3.211 209 G HA2 0.278 4.235 3.960 -0.004 0.000 0.262 209 G HA3 0.278 4.235 3.960 -0.004 0.000 0.262 209 G C 0.163 175.131 174.900 0.113 0.000 1.352 209 G CA -0.179 44.978 45.100 0.095 0.000 1.004 209 G HN 0.429 nan 8.290 nan 0.000 0.559 210 Q N -0.089 119.769 119.800 0.096 0.000 2.364 210 Q HA -0.026 4.311 4.340 -0.004 0.000 0.207 210 Q C 2.347 178.443 176.000 0.159 0.000 0.970 210 Q CA 0.871 56.745 55.803 0.117 0.000 0.888 210 Q CB -0.030 28.748 28.738 0.067 0.000 0.951 210 Q HN 0.359 nan 8.270 nan 0.000 0.469 211 S N 0.403 116.187 115.700 0.140 0.000 2.607 211 S HA 0.017 4.485 4.470 -0.004 0.000 0.224 211 S C 0.457 175.194 174.600 0.228 0.000 0.969 211 S CA 0.252 58.544 58.200 0.154 0.000 0.927 211 S CB 0.221 63.483 63.200 0.104 0.000 0.772 211 S HN 0.252 nan 8.310 nan 0.000 0.533 212 T N 2.925 117.627 114.554 0.247 0.000 2.770 212 T HA 0.327 4.674 4.350 -0.004 0.000 0.283 212 T C -0.052 174.712 174.700 0.107 0.000 0.988 212 T CA -0.635 61.591 62.100 0.211 0.000 0.957 212 T CB 1.064 70.051 68.868 0.199 0.000 0.930 212 T HN 0.136 nan 8.240 nan 0.000 0.443 213 R N 2.594 123.107 120.500 0.021 0.000 2.449 213 R HA 0.265 4.603 4.340 -0.004 0.000 0.296 213 R C -0.321 175.888 176.300 -0.153 0.000 1.047 213 R CA 0.068 56.014 56.100 -0.257 0.000 1.018 213 R CB 0.259 30.497 30.300 -0.104 0.000 0.962 213 R HN 0.586 nan 8.270 nan 0.000 0.428 214 I N 4.249 124.698 120.570 -0.201 0.000 2.371 214 I HA 0.122 4.290 4.170 -0.004 0.000 0.282 214 I C -0.725 175.434 176.117 0.070 0.000 1.031 214 I CA -0.721 60.556 61.300 -0.038 0.000 1.180 214 I CB 0.636 38.617 38.000 -0.032 0.000 1.336 214 I HN 0.496 nan 8.210 nan 0.000 0.467 215 Y N 6.112 126.375 120.300 -0.062 0.000 2.341 215 Y HA 0.288 4.836 4.550 -0.004 0.000 0.340 215 Y C -0.002 175.903 175.900 0.008 0.000 0.997 215 Y CA -0.575 57.506 58.100 -0.033 0.000 1.149 215 Y CB 0.901 39.321 38.460 -0.067 0.000 1.171 215 Y HN 0.451 nan 8.280 nan 0.000 0.494 216 D N 5.811 126.022 120.400 -0.316 0.000 2.380 216 D HA 0.083 4.721 4.640 -0.004 0.000 0.230 216 D C 0.801 176.735 176.300 -0.610 0.000 1.154 216 D CA -0.362 53.474 54.000 -0.273 0.000 0.859 216 D CB 0.768 41.535 40.800 -0.055 0.000 1.045 216 D HN 0.801 nan 8.370 nan 0.000 0.495 217 R N 2.890 123.169 120.500 -0.368 0.000 2.276 217 R HA 0.030 4.367 4.340 -0.004 0.000 0.203 217 R C 1.230 177.447 176.300 -0.139 0.000 1.017 217 R CA 0.927 56.893 56.100 -0.222 0.000 1.010 217 R CB -0.270 30.105 30.300 0.126 0.000 0.900 217 R HN 0.352 nan 8.270 nan 0.000 0.469 218 E N 0.354 120.476 120.200 -0.130 0.000 2.076 218 E HA -0.092 4.255 4.350 -0.004 0.000 0.190 218 E C 1.120 177.664 176.600 -0.093 0.000 0.979 218 E CA 1.736 58.087 56.400 -0.081 0.000 0.807 218 E CB 0.172 29.840 29.700 -0.054 0.000 0.761 218 E HN 0.652 nan 8.360 nan 0.000 0.454 219 T N -3.871 110.601 114.554 -0.136 0.000 3.014 219 T HA 0.254 4.601 4.350 -0.004 0.000 0.250 219 T C 1.535 176.134 174.700 -0.168 0.000 1.060 219 T CA 0.482 62.510 62.100 -0.121 0.000 1.040 219 T CB 0.826 69.636 68.868 -0.096 0.000 0.971 219 T HN 0.241 nan 8.240 nan 0.000 0.497 220 G N 1.398 110.007 108.800 -0.318 0.000 2.155 220 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.257 220 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.257 220 G C -0.234 174.491 174.900 -0.291 0.000 0.983 220 G CA 0.257 45.140 45.100 -0.361 0.000 0.676 220 G HN 0.670 nan 8.290 nan 0.000 0.528 221 E N -0.335 119.684 120.200 -0.301 0.000 2.301 221 E HA 0.461 4.809 4.350 -0.004 0.000 0.275 221 E C 0.171 176.627 176.600 -0.240 0.000 1.030 221 E CA -0.655 55.606 56.400 -0.231 0.000 0.852 221 E CB 1.875 31.410 29.700 -0.276 0.000 1.060 221 E HN 0.118 nan 8.360 nan 0.000 0.401 222 V N 4.387 124.215 119.914 -0.145 0.000 2.407 222 V HA 0.134 4.251 4.120 -0.004 0.000 0.278 222 V C 0.085 176.024 176.094 -0.258 0.000 1.037 222 V CA -0.539 61.681 62.300 -0.134 0.000 0.900 222 V CB 0.539 32.304 31.823 -0.096 0.000 0.983 222 V HN 0.600 nan 8.190 nan 0.000 0.459 223 H N 3.926 122.884 119.070 -0.186 0.000 2.472 223 H HA 0.514 5.067 4.556 -0.004 0.000 0.335 223 H C -1.422 173.747 175.328 -0.265 0.000 1.136 223 H CA -0.297 55.686 56.048 -0.107 0.000 1.264 223 H CB 1.661 31.389 29.762 -0.057 0.000 1.486 223 H HN 0.571 nan 8.280 nan 0.000 0.517 224 Y N -1.056 119.330 120.300 0.143 0.000 2.391 224 Y HA 0.367 4.914 4.550 -0.005 0.000 0.341 224 Y C 1.088 177.036 175.900 0.081 0.000 0.965 224 Y CA -0.133 58.027 58.100 0.100 0.000 1.067 224 Y CB 2.168 40.670 38.460 0.070 0.000 1.199 224 Y HN 1.007 nan 8.280 nan 0.000 0.450 225 G N 2.093 111.013 108.800 0.200 0.000 2.176 225 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.253 225 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.253 225 G C -0.039 174.901 174.900 0.067 0.000 0.979 225 G CA 0.138 45.310 45.100 0.121 0.000 0.641 225 G HN 0.649 nan 8.290 nan 0.000 0.530 226 R N -0.463 120.077 120.500 0.065 0.000 2.548 226 R HA 0.543 4.880 4.340 -0.004 0.000 0.280 226 R C -1.315 174.967 176.300 -0.030 0.000 1.061 226 R CA -0.593 55.522 56.100 0.025 0.000 0.915 226 R CB 1.837 32.170 30.300 0.054 0.000 1.210 226 R HN 0.170 nan 8.270 nan 0.000 0.442 227 V N 6.179 126.061 119.914 -0.052 0.000 2.333 227 V HA 0.354 4.471 4.120 -0.004 0.000 0.274 227 V C -2.108 173.931 176.094 -0.092 0.000 1.028 227 V CA -1.997 60.242 62.300 -0.100 0.000 0.851 227 V CB 1.241 33.025 31.823 -0.065 0.000 1.000 227 V HN 0.727 nan 8.190 nan 0.000 0.456 228 P HA 0.177 nan 4.420 nan 0.000 0.269 228 P C -0.079 177.193 177.300 -0.048 0.000 1.215 228 P CA -0.069 62.980 63.100 -0.085 0.000 0.780 228 P CB 0.558 32.183 31.700 -0.125 0.000 0.898 229 A N 2.489 125.304 122.820 -0.009 0.000 2.565 229 A HA 0.371 4.688 4.320 -0.004 0.000 0.237 229 A C 1.544 179.126 177.584 -0.003 0.000 1.053 229 A CA 0.842 52.884 52.037 0.008 0.000 0.755 229 A CB -1.552 17.463 19.000 0.024 0.000 0.980 229 A HN 0.904 nan 8.150 nan 0.000 0.506 230 G N 1.851 110.654 108.800 0.005 0.000 2.148 230 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.254 230 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.254 230 G C 0.456 175.350 174.900 -0.011 0.000 0.981 230 G CA 0.449 45.550 45.100 0.002 0.000 0.670 230 G HN 1.249 nan 8.290 nan 0.000 0.528 231 S N -0.481 115.204 115.700 -0.025 0.000 2.549 231 S HA 0.440 4.907 4.470 -0.004 0.000 0.283 231 S C 0.554 175.142 174.600 -0.019 0.000 1.320 231 S CA -0.156 58.019 58.200 -0.041 0.000 1.058 231 S CB 1.968 65.123 63.200 -0.076 0.000 0.882 231 S HN 0.639 nan 8.310 nan 0.000 0.498 232 V N 4.854 124.756 119.914 -0.020 0.000 2.350 232 V HA 0.390 4.507 4.120 -0.004 0.000 0.276 232 V C -0.225 175.859 176.094 -0.016 0.000 1.028 232 V CA -0.493 61.801 62.300 -0.009 0.000 0.860 232 V CB 1.092 32.907 31.823 -0.012 0.000 0.990 232 V HN 0.659 nan 8.190 nan 0.000 0.453 233 V N 6.045 125.954 119.914 -0.009 0.000 2.540 233 V HA 0.748 4.865 4.120 -0.004 0.000 0.302 233 V C -0.150 175.929 176.094 -0.025 0.000 1.035 233 V CA -0.595 61.691 62.300 -0.024 0.000 0.873 233 V CB 1.907 33.712 31.823 -0.030 0.000 0.992 233 V HN 0.746 nan 8.190 nan 0.000 0.428 234 V N 1.286 121.175 119.914 -0.042 0.000 3.141 234 V HA 0.921 5.038 4.120 -0.004 0.000 0.312 234 V C 0.002 176.036 176.094 -0.100 0.000 1.157 234 V CA -0.580 61.689 62.300 -0.053 0.000 1.041 234 V CB 2.115 33.917 31.823 -0.036 0.000 1.071 234 V HN 0.969 nan 8.190 nan 0.000 0.441 235 S N 0.616 116.246 115.700 -0.117 0.000 2.616 235 S HA 0.955 5.422 4.470 -0.004 0.000 0.277 235 S C 0.097 174.571 174.600 -0.210 0.000 1.234 235 S CA 0.347 58.410 58.200 -0.229 0.000 1.028 235 S CB 0.983 64.099 63.200 -0.140 0.000 0.988 235 S HN 2.272 nan 8.310 nan 0.000 0.522 236 G N 1.310 109.908 108.800 -0.336 0.000 2.664 236 G HA2 0.540 4.498 3.960 -0.004 0.000 0.303 236 G HA3 0.540 4.498 3.960 -0.004 0.000 0.303 236 G C -1.839 172.904 174.900 -0.261 0.000 1.243 236 G CA -0.815 44.157 45.100 -0.213 0.000 0.826 236 G HN 0.741 nan 8.290 nan 0.000 0.498 237 N N -1.039 117.551 118.700 -0.183 0.000 2.591 237 N HA 0.511 5.248 4.740 -0.004 0.000 0.263 237 N C -1.642 173.751 175.510 -0.196 0.000 1.308 237 N CA -0.493 52.469 53.050 -0.148 0.000 0.837 237 N CB 2.540 40.995 38.487 -0.053 0.000 1.548 237 N HN 0.341 nan 8.380 nan 0.000 0.493 238 L N 1.754 122.863 121.223 -0.191 0.000 2.346 238 L HA 0.569 4.907 4.340 -0.004 0.000 0.274 238 L C -2.185 174.565 176.870 -0.200 0.000 1.007 238 L CA -1.667 53.022 54.840 -0.252 0.000 0.818 238 L CB 2.462 44.345 42.059 -0.294 0.000 1.284 238 L HN 0.290 nan 8.230 nan 0.000 0.424 239 P HA 0.154 nan 4.420 nan 0.000 0.281 239 P C -0.642 176.481 177.300 -0.296 0.000 1.249 239 P CA -0.465 62.495 63.100 -0.233 0.000 0.810 239 P CB 1.436 33.033 31.700 -0.171 0.000 1.008 240 S N 0.286 115.692 115.700 -0.490 0.000 2.589 240 S HA 0.265 4.733 4.470 -0.004 0.000 0.265 240 S C 1.740 176.197 174.600 -0.239 0.000 1.342 240 S CA 0.206 58.106 58.200 -0.500 0.000 1.005 240 S CB 0.008 62.665 63.200 -0.906 0.000 0.909 240 S HN 0.590 nan 8.310 nan 0.000 0.555 241 K N 0.962 121.278 120.400 -0.140 0.000 2.063 241 K HA -0.173 4.144 4.320 -0.004 0.000 0.208 241 K C 1.482 178.044 176.600 -0.063 0.000 1.048 241 K CA 1.982 58.225 56.287 -0.073 0.000 0.928 241 K CB -1.509 30.972 32.500 -0.031 0.000 0.713 241 K HN 0.959 nan 8.250 nan 0.000 0.442 242 D N -2.390 117.976 120.400 -0.057 0.000 2.349 242 D HA 0.148 4.786 4.640 -0.004 0.000 0.215 242 D C 1.231 177.506 176.300 -0.042 0.000 1.016 242 D CA 1.011 54.994 54.000 -0.029 0.000 0.870 242 D CB -0.144 40.661 40.800 0.009 0.000 0.917 242 D HN 0.749 nan 8.370 nan 0.000 0.524 243 G N -0.058 108.684 108.800 -0.097 0.000 2.159 243 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.256 243 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.256 243 G C 1.259 176.125 174.900 -0.057 0.000 0.977 243 G CA 0.582 45.624 45.100 -0.097 0.000 0.652 243 G HN 0.350 nan 8.290 nan 0.000 0.531 244 S N -0.850 114.846 115.700 -0.007 0.000 2.402 244 S HA 0.221 4.689 4.470 -0.004 0.000 0.229 244 S C 0.804 175.515 174.600 0.184 0.000 1.021 244 S CA 1.770 60.036 58.200 0.110 0.000 0.974 244 S CB -0.183 63.146 63.200 0.214 0.000 0.800 244 S HN 1.281 nan 8.310 nan 0.000 0.484 245 Y N -0.642 119.659 120.300 0.001 0.000 2.689 245 Y HA 0.763 5.310 4.550 -0.004 0.000 0.333 245 Y C -0.641 175.258 175.900 -0.001 0.000 1.190 245 Y CA -1.727 56.374 58.100 0.003 0.000 1.063 245 Y CB 0.796 39.261 38.460 0.008 0.000 1.294 245 Y HN -0.057 nan 8.280 nan 0.000 0.466 246 S N 1.066 116.785 115.700 0.032 0.000 2.595 246 S HA 0.871 5.338 4.470 -0.004 0.000 0.281 246 S C -1.725 172.948 174.600 0.120 0.000 1.117 246 S CA -0.889 57.277 58.200 -0.058 0.000 0.873 246 S CB 1.873 65.037 63.200 -0.059 0.000 1.108 246 S HN 0.828 nan 8.310 nan 0.000 0.477 247 L N 1.807 123.075 121.223 0.075 0.000 2.381 247 L HA 0.503 4.841 4.340 -0.004 0.000 0.268 247 L C -0.758 176.191 176.870 0.131 0.000 0.997 247 L CA -1.111 53.823 54.840 0.156 0.000 0.818 247 L CB 1.706 43.871 42.059 0.176 0.000 1.310 247 L HN 0.887 nan 8.230 nan 0.000 0.416 248 Y N 2.764 123.100 120.300 0.061 0.000 2.904 248 Y HA 0.128 4.675 4.550 -0.004 0.000 0.336 248 Y C 0.287 176.214 175.900 0.046 0.000 1.263 248 Y CA 0.186 58.322 58.100 0.060 0.000 1.547 248 Y CB 0.500 39.021 38.460 0.101 0.000 1.272 248 Y HN 0.772 nan 8.280 nan 0.000 0.596 249 C N 3.603 122.617 119.300 -0.476 0.000 3.318 249 C HA 0.924 5.382 4.460 -0.004 0.000 0.322 249 C C -0.541 174.122 174.990 -0.546 0.000 1.398 249 C CA -0.761 58.071 59.018 -0.311 0.000 1.339 249 C CB 0.771 28.413 27.740 -0.164 0.000 1.668 249 C HN 1.178 nan 8.230 nan 0.000 0.462 250 A N 0.880 123.560 122.820 -0.233 0.000 2.301 250 A HA 0.774 5.092 4.320 -0.004 0.000 0.312 250 A C -0.582 176.953 177.584 -0.082 0.000 1.182 250 A CA -0.417 51.516 52.037 -0.174 0.000 0.826 250 A CB 0.592 19.558 19.000 -0.057 0.000 1.134 250 A HN 1.494 nan 8.150 nan 0.000 0.501 251 V N 3.524 123.399 119.914 -0.064 0.000 2.495 251 V HA 0.311 4.428 4.120 -0.004 0.000 0.298 251 V C -0.188 175.904 176.094 -0.004 0.000 1.031 251 V CA -0.273 62.044 62.300 0.028 0.000 0.871 251 V CB 1.601 33.451 31.823 0.045 0.000 0.988 251 V HN 0.758 nan 8.190 nan 0.000 0.432 252 I N 5.106 125.671 120.570 -0.007 0.000 2.308 252 I HA 0.105 4.273 4.170 -0.004 0.000 0.293 252 I C 1.196 177.297 176.117 -0.026 0.000 1.078 252 I CA -0.025 61.251 61.300 -0.040 0.000 1.292 252 I CB 1.418 39.369 38.000 -0.082 0.000 1.423 252 I HN 0.664 nan 8.210 nan 0.000 0.493 253 V N 3.380 123.282 119.914 -0.019 0.000 3.052 253 V HA 0.165 4.282 4.120 -0.004 0.000 0.254 253 V C 0.637 176.720 176.094 -0.019 0.000 1.100 253 V CA 0.796 63.089 62.300 -0.012 0.000 1.112 253 V CB -0.965 30.853 31.823 -0.008 0.000 0.738 253 V HN 0.852 nan 8.190 nan 0.000 0.469 254 K N -0.279 120.107 120.400 -0.024 0.000 2.680 254 K HA 0.579 4.896 4.320 -0.004 0.000 0.295 254 K C -1.655 174.929 176.600 -0.026 0.000 1.052 254 K CA -1.142 55.131 56.287 -0.024 0.000 0.863 254 K CB 1.285 33.774 32.500 -0.019 0.000 1.549 254 K HN 0.083 nan 8.250 nan 0.000 0.391 255 K N 0.956 121.343 120.400 -0.022 0.000 2.464 255 K HA 0.536 4.853 4.320 -0.004 0.000 0.253 255 K C -0.679 175.913 176.600 -0.013 0.000 0.933 255 K CA -1.021 55.254 56.287 -0.020 0.000 0.801 255 K CB 2.527 35.013 32.500 -0.023 0.000 1.271 255 K HN 0.555 nan 8.250 nan 0.000 0.430 256 V N -1.946 117.962 119.914 -0.009 0.000 3.158 256 V HA 0.509 4.626 4.120 -0.004 0.000 0.315 256 V C -0.901 175.193 176.094 -0.000 0.000 1.148 256 V CA -0.965 61.332 62.300 -0.005 0.000 1.042 256 V CB 1.827 33.647 31.823 -0.005 0.000 1.101 256 V HN 0.638 nan 8.190 nan 0.000 0.448 257 D N 2.186 122.587 120.400 0.002 0.000 2.347 257 D HA 0.628 5.265 4.640 -0.004 0.000 0.235 257 D C 0.413 176.719 176.300 0.011 0.000 1.149 257 D CA 0.300 54.304 54.000 0.005 0.000 0.850 257 D CB 1.296 42.098 40.800 0.004 0.000 1.061 257 D HN 1.095 nan 8.370 nan 0.000 0.487 258 A N 3.947 126.776 122.820 0.015 0.000 2.531 258 A HA 0.465 4.782 4.320 -0.004 0.000 0.236 258 A C 0.263 177.862 177.584 0.025 0.000 1.062 258 A CA 0.274 52.326 52.037 0.024 0.000 0.760 258 A CB 0.057 19.074 19.000 0.029 0.000 0.995 258 A HN 0.703 nan 8.150 nan 0.000 0.501 259 K N -0.337 120.082 120.400 0.031 0.000 3.255 259 K HA 0.317 4.634 4.320 -0.004 0.000 0.324 259 K C -0.573 176.049 176.600 0.036 0.000 1.085 259 K CA -0.626 55.679 56.287 0.030 0.000 0.804 259 K CB -0.410 32.103 32.500 0.021 0.000 1.480 259 K HN 0.320 nan 8.250 nan 0.000 0.406 260 T N 1.737 116.312 114.554 0.034 0.000 2.933 260 T HA 0.085 4.433 4.350 -0.004 0.000 0.306 260 T C -0.360 174.359 174.700 0.031 0.000 1.045 260 T CA 0.243 62.364 62.100 0.035 0.000 1.143 260 T CB -0.132 68.753 68.868 0.029 0.000 1.003 260 T HN 0.321 nan 8.240 nan 0.000 0.540 261 R N 1.257 121.779 120.500 0.037 0.000 2.912 261 R HA 0.712 5.049 4.340 -0.004 0.000 0.262 261 R C -0.458 175.857 176.300 0.025 0.000 1.057 261 R CA -0.914 55.205 56.100 0.031 0.000 0.981 261 R CB 1.911 32.238 30.300 0.046 0.000 1.201 261 R HN 0.708 nan 8.270 nan 0.000 0.484 262 S N -0.647 115.059 115.700 0.009 0.000 2.632 262 S HA 0.359 4.826 4.470 -0.004 0.000 0.289 262 S C 0.021 174.609 174.600 -0.019 0.000 1.115 262 S CA -0.971 57.231 58.200 0.004 0.000 0.889 262 S CB 2.337 65.536 63.200 -0.003 0.000 1.116 262 S HN 0.599 nan 8.310 nan 0.000 0.486 263 K N 0.778 121.167 120.400 -0.019 0.000 2.458 263 K HA 0.208 4.526 4.320 -0.004 0.000 0.194 263 K C 1.294 177.851 176.600 -0.073 0.000 1.024 263 K CA 0.177 56.423 56.287 -0.068 0.000 1.108 263 K CB -0.229 32.257 32.500 -0.024 0.000 0.846 263 K HN 0.470 nan 8.250 nan 0.000 0.518 264 V N 0.133 120.019 119.914 -0.047 0.000 2.270 264 V HA -0.169 3.949 4.120 -0.004 0.000 0.245 264 V C 2.274 178.332 176.094 -0.061 0.000 1.043 264 V CA 2.279 64.552 62.300 -0.045 0.000 1.014 264 V CB -0.695 31.111 31.823 -0.028 0.000 0.645 264 V HN 0.449 nan 8.190 nan 0.000 0.447 265 G N -0.193 108.571 108.800 -0.059 0.000 2.448 265 G HA2 -0.124 3.833 3.960 -0.004 0.000 0.218 265 G HA3 -0.124 3.833 3.960 -0.004 0.000 0.218 265 G C 1.465 176.305 174.900 -0.100 0.000 1.135 265 G CA 0.488 45.550 45.100 -0.063 0.000 0.784 265 G HN 0.349 nan 8.290 nan 0.000 0.543 266 I N 1.544 122.019 120.570 -0.158 0.000 2.133 266 I HA -0.100 4.068 4.170 -0.004 0.000 0.238 266 I C 2.426 178.395 176.117 -0.246 0.000 1.074 266 I CA 0.905 62.036 61.300 -0.281 0.000 1.342 266 I CB -1.244 36.422 38.000 -0.556 0.000 1.053 266 I HN 0.074 nan 8.210 nan 0.000 0.404 267 N N 1.277 119.854 118.700 -0.206 0.000 2.036 267 N HA -0.254 4.483 4.740 -0.004 0.000 0.199 267 N C 1.830 177.283 175.510 -0.095 0.000 1.036 267 N CA 1.740 54.709 53.050 -0.135 0.000 0.870 267 N CB -0.451 37.980 38.487 -0.093 0.000 1.055 267 N HN 0.401 nan 8.380 nan 0.000 0.436 268 E N -0.527 119.625 120.200 -0.079 0.000 2.150 268 E HA -0.085 4.262 4.350 -0.004 0.000 0.193 268 E C 1.765 178.332 176.600 -0.054 0.000 0.985 268 E CA 0.368 56.734 56.400 -0.056 0.000 0.814 268 E CB -0.036 29.638 29.700 -0.044 0.000 0.752 268 E HN 0.104 nan 8.360 nan 0.000 0.466 269 L N 0.198 121.382 121.223 -0.066 0.000 2.042 269 L HA -0.209 4.128 4.340 -0.004 0.000 0.210 269 L C 2.075 178.915 176.870 -0.050 0.000 1.076 269 L CA 1.604 56.411 54.840 -0.055 0.000 0.749 269 L CB -0.498 41.523 42.059 -0.063 0.000 0.893 269 L HN 0.194 nan 8.230 nan 0.000 0.432 270 L N -1.692 119.494 121.223 -0.062 0.000 2.291 270 L HA -0.109 4.228 4.340 -0.004 0.000 0.214 270 L C 2.545 179.394 176.870 -0.035 0.000 1.120 270 L CA 0.572 55.383 54.840 -0.047 0.000 0.799 270 L CB -0.382 41.643 42.059 -0.056 0.000 0.925 270 L HN 0.160 nan 8.230 nan 0.000 0.446 271 R N -0.746 119.732 120.500 -0.037 0.000 2.115 271 R HA -0.098 4.239 4.340 -0.004 0.000 0.230 271 R C 2.112 178.399 176.300 -0.021 0.000 1.111 271 R CA 1.536 57.620 56.100 -0.027 0.000 0.976 271 R CB -0.425 29.858 30.300 -0.028 0.000 0.870 271 R HN 0.179 nan 8.270 nan 0.000 0.445 272 T N 0.996 115.536 114.554 -0.023 0.000 3.072 272 T HA 0.092 4.439 4.350 -0.004 0.000 0.266 272 T C 0.820 175.511 174.700 -0.015 0.000 1.127 272 T CA 0.189 62.278 62.100 -0.018 0.000 1.107 272 T CB -0.093 68.764 68.868 -0.018 0.000 0.910 272 T HN 0.057 nan 8.240 nan 0.000 0.513 273 I N 2.192 122.752 120.570 -0.017 0.000 3.058 273 I HA -0.063 4.104 4.170 -0.004 0.000 0.299 273 I C 0.414 176.526 176.117 -0.010 0.000 1.238 273 I CA 0.366 61.658 61.300 -0.013 0.000 1.423 273 I CB 0.324 38.315 38.000 -0.015 0.000 1.330 273 I HN 0.139 nan 8.210 nan 0.000 0.589 274 D N 0.000 120.396 120.400 -0.006 0.000 6.856 274 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 274 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 274 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683