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 2c56_1_A DATA FIRST_RESID 17 DATA SEQUENCE LDWTTFRRVF LIDDAWRPLM EPELANPLTA HLLAEYNRRC QTEEVLPPRE DATA SEQUENCE DVFSWTRYCT PDEVRVVIIG QNPYHHPGQA HGLAFSVRAN VPPPPSLRNV DATA SEQUENCE LAAVKNCYPE ARMSGHGCLE KWARDGVLLL NTTLTVKRGA AASHSRIGWD DATA SEQUENCE RFVGGVIRRL AARRPGLVFM LWGTHAQNAI RPDPRVHCVL KFSNPSPLSK DATA SEQUENCE VPFGTCQHFL VANRYLETRS ISPIDWSV 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.914 176.870 0.074 0.000 1.165 17 L CA 0.000 54.866 54.840 0.044 0.000 0.813 17 L CB 0.000 nan 42.059 nan 0.000 0.961 18 D N 1.626 122.086 120.400 0.099 0.000 2.280 18 D HA 0.318 4.952 4.640 -0.009 0.000 0.243 18 D C 0.990 177.416 176.300 0.210 0.000 1.129 18 D CA -0.107 53.978 54.000 0.140 0.000 0.848 18 D CB 1.030 41.893 40.800 0.106 0.000 1.107 18 D HN 0.659 nan 8.370 nan 0.000 0.471 19 W N 3.636 124.990 121.300 0.090 0.000 2.335 19 W HA -0.255 4.400 4.660 -0.008 0.000 0.311 19 W C 0.971 177.594 176.519 0.174 0.000 1.213 19 W CA 1.632 59.066 57.345 0.149 0.000 1.274 19 W CB -0.416 29.110 29.460 0.110 0.000 1.148 19 W HN 0.395 nan 8.180 nan 0.000 0.498 20 T N 0.822 115.435 114.554 0.100 0.000 2.720 20 T HA -0.222 4.122 4.350 -0.009 0.000 0.268 20 T C 1.620 176.245 174.700 -0.126 0.000 1.037 20 T CA 2.654 64.726 62.100 -0.047 0.000 1.144 20 T CB -0.821 68.088 68.868 0.068 0.000 0.864 20 T HN 0.137 nan 8.240 nan 0.000 0.444 21 T N 1.790 116.324 114.554 -0.032 0.000 2.708 21 T HA -0.034 4.311 4.350 -0.009 0.000 0.266 21 T C 1.562 176.236 174.700 -0.044 0.000 1.037 21 T CA 1.063 63.147 62.100 -0.027 0.000 1.146 21 T CB -0.555 68.333 68.868 0.033 0.000 0.865 21 T HN 0.358 nan 8.240 nan 0.000 0.435 22 F N 2.386 122.226 119.950 -0.185 0.000 2.095 22 F HA -0.082 4.439 4.527 -0.010 0.000 0.298 22 F C 2.576 178.182 175.800 -0.323 0.000 1.104 22 F CA 1.351 59.251 58.000 -0.167 0.000 1.232 22 F CB -0.278 38.642 39.000 -0.133 0.000 0.987 22 F HN -0.104 nan 8.300 nan 0.000 0.475 23 R N 0.488 120.597 120.500 -0.651 0.000 2.083 23 R HA -0.182 4.152 4.340 -0.009 0.000 0.237 23 R C 2.471 178.496 176.300 -0.459 0.000 1.137 23 R CA 1.903 57.514 56.100 -0.815 0.000 0.951 23 R CB -0.331 29.406 30.300 -0.939 0.000 0.851 23 R HN 0.302 nan 8.270 nan 0.000 0.434 24 R N -0.275 120.031 120.500 -0.323 0.000 2.081 24 R HA -0.089 4.245 4.340 -0.009 0.000 0.235 24 R C 2.332 178.486 176.300 -0.244 0.000 1.131 24 R CA 1.565 57.533 56.100 -0.220 0.000 0.960 24 R CB -0.348 29.861 30.300 -0.152 0.000 0.856 24 R HN 0.110 nan 8.270 nan 0.000 0.436 25 V N 0.226 119.955 119.914 -0.309 0.000 2.332 25 V HA -0.218 3.896 4.120 -0.009 0.000 0.248 25 V C 1.443 177.209 176.094 -0.547 0.000 1.055 25 V CA 1.721 63.756 62.300 -0.442 0.000 1.038 25 V CB -0.365 31.100 31.823 -0.597 0.000 0.651 25 V HN 0.206 nan 8.190 nan 0.000 0.450 26 F N -0.955 118.785 119.950 -0.351 0.000 2.653 26 F HA 0.477 5.000 4.527 -0.007 0.000 0.304 26 F C 0.825 176.467 175.800 -0.263 0.000 1.092 26 F CA -0.480 57.352 58.000 -0.280 0.000 1.279 26 F CB -0.208 38.543 39.000 -0.416 0.000 1.044 26 F HN -0.104 nan 8.300 nan 0.000 0.564 27 L N 0.871 122.011 121.223 -0.140 0.000 3.762 27 L HA -0.267 4.068 4.340 -0.009 0.000 0.460 27 L C -0.369 176.404 176.870 -0.161 0.000 1.255 27 L CA 0.167 54.926 54.840 -0.134 0.000 0.783 27 L CB -2.078 39.929 42.059 -0.088 0.000 1.600 27 L HN 0.134 nan 8.230 nan 0.000 0.862 28 I N 0.363 120.781 120.570 -0.254 0.000 2.474 28 I HA 0.109 4.274 4.170 -0.009 0.000 0.287 28 I C 0.965 177.022 176.117 -0.100 0.000 1.048 28 I CA -0.025 61.108 61.300 -0.277 0.000 1.383 28 I CB 1.143 38.846 38.000 -0.495 0.000 1.412 28 I HN 0.164 nan 8.210 nan 0.000 0.531 29 D N 4.024 124.409 120.400 -0.023 0.000 2.390 29 D HA -0.043 4.592 4.640 -0.009 0.000 0.249 29 D C 0.773 177.240 176.300 0.279 0.000 1.144 29 D CA 0.040 54.108 54.000 0.113 0.000 0.880 29 D CB 0.917 41.805 40.800 0.148 0.000 1.182 29 D HN 0.445 nan 8.370 nan 0.000 0.451 30 D N 2.575 123.131 120.400 0.259 0.000 2.309 30 D HA -0.107 4.527 4.640 -0.009 0.000 0.212 30 D C 1.779 178.235 176.300 0.259 0.000 0.968 30 D CA 0.998 55.208 54.000 0.349 0.000 0.882 30 D CB -0.025 40.936 40.800 0.267 0.000 0.918 30 D HN 0.490 nan 8.370 nan 0.000 0.503 31 A N -0.701 122.241 122.820 0.204 0.000 2.070 31 A HA -0.142 4.172 4.320 -0.009 0.000 0.220 31 A C 1.478 179.038 177.584 -0.039 0.000 1.159 31 A CA 0.741 52.811 52.037 0.056 0.000 0.656 31 A CB -0.904 18.107 19.000 0.018 0.000 0.800 31 A HN 0.372 nan 8.150 nan 0.000 0.453 32 W N -0.408 120.956 121.300 0.106 0.000 3.256 32 W HA 0.225 4.877 4.660 -0.012 0.000 0.269 32 W C 2.060 178.578 176.519 -0.001 0.000 1.310 32 W CA 0.152 57.562 57.345 0.108 0.000 1.673 32 W CB -0.033 29.530 29.460 0.173 0.000 1.115 32 W HN 0.377 nan 8.180 nan 0.000 0.686 33 R N 1.806 122.307 120.500 0.001 0.000 2.094 33 R HA -0.200 4.135 4.340 -0.009 0.000 0.239 33 R C -0.504 175.476 176.300 -0.533 0.000 1.137 33 R CA 2.200 57.871 56.100 -0.716 0.000 0.943 33 R CB -1.499 28.353 30.300 -0.747 0.000 0.850 33 R HN 0.014 nan 8.270 nan 0.000 0.433 34 P HA -0.153 nan 4.420 nan 0.000 0.220 34 P C 1.222 178.442 177.300 -0.133 0.000 1.148 34 P CA 1.325 64.298 63.100 -0.211 0.000 0.803 34 P CB -0.038 31.567 31.700 -0.159 0.000 0.782 35 L N -2.152 119.036 121.223 -0.057 0.000 2.307 35 L HA 0.123 4.457 4.340 -0.009 0.000 0.211 35 L C 2.624 179.562 176.870 0.113 0.000 1.099 35 L CA 0.902 55.780 54.840 0.063 0.000 0.816 35 L CB -0.344 41.828 42.059 0.187 0.000 0.952 35 L HN -0.088 nan 8.230 nan 0.000 0.455 36 M N -1.644 118.027 119.600 0.118 0.000 2.653 36 M HA -0.021 4.453 4.480 -0.009 0.000 0.259 36 M C 1.952 178.319 176.300 0.113 0.000 1.244 36 M CA 0.462 55.884 55.300 0.203 0.000 1.163 36 M CB 0.135 33.077 32.600 0.570 0.000 1.309 36 M HN 0.056 nan 8.290 nan 0.000 0.509 37 E N 1.666 121.771 120.200 -0.159 0.000 2.070 37 E HA -0.203 4.141 4.350 -0.009 0.000 0.197 37 E C -0.956 175.631 176.600 -0.021 0.000 1.004 37 E CA 1.637 57.975 56.400 -0.103 0.000 0.805 37 E CB -0.696 28.758 29.700 -0.411 0.000 0.744 37 E HN 0.235 nan 8.360 nan 0.000 0.451 38 P HA -0.170 nan 4.420 nan 0.000 0.217 38 P C 0.767 178.056 177.300 -0.019 0.000 1.148 38 P CA 1.186 64.264 63.100 -0.037 0.000 0.828 38 P CB 0.005 31.677 31.700 -0.047 0.000 0.783 39 E N -0.609 119.577 120.200 -0.023 0.000 2.204 39 E HA -0.077 4.267 4.350 -0.009 0.000 0.194 39 E C 1.907 178.544 176.600 0.061 0.000 0.989 39 E CA 0.770 57.157 56.400 -0.021 0.000 0.824 39 E CB -0.650 28.930 29.700 -0.201 0.000 0.756 39 E HN 0.363 nan 8.360 nan 0.000 0.477 40 L N -0.029 121.222 121.223 0.047 0.000 2.362 40 L HA -0.043 4.291 4.340 -0.009 0.000 0.219 40 L C 2.134 179.011 176.870 0.012 0.000 1.134 40 L CA 0.696 55.539 54.840 0.006 0.000 0.807 40 L CB -0.349 41.697 42.059 -0.021 0.000 0.927 40 L HN 0.006 nan 8.230 nan 0.000 0.447 41 A N -0.850 121.978 122.820 0.013 0.000 2.178 41 A HA -0.039 4.275 4.320 -0.009 0.000 0.211 41 A C 1.054 178.636 177.584 -0.004 0.000 1.157 41 A CA 0.055 52.095 52.037 0.006 0.000 0.780 41 A CB -0.305 18.696 19.000 0.002 0.000 0.828 41 A HN 0.322 nan 8.150 nan 0.000 0.476 42 N N 0.619 119.318 118.700 -0.001 0.000 2.442 42 N HA 0.147 4.882 4.740 -0.009 0.000 0.265 42 N C -2.053 173.427 175.510 -0.049 0.000 1.138 42 N CA -1.675 51.365 53.050 -0.017 0.000 0.956 42 N CB 1.315 39.803 38.487 0.001 0.000 1.067 42 N HN -0.086 nan 8.380 nan 0.000 0.474 43 P HA -0.125 nan 4.420 nan 0.000 0.217 43 P C 1.348 178.429 177.300 -0.365 0.000 1.148 43 P CA 1.119 64.119 63.100 -0.166 0.000 0.834 43 P CB 0.293 31.901 31.700 -0.153 0.000 0.783 44 L N -1.891 119.150 121.223 -0.304 0.000 2.362 44 L HA -0.097 4.237 4.340 -0.009 0.000 0.219 44 L C 2.052 178.839 176.870 -0.139 0.000 1.134 44 L CA 1.231 55.878 54.840 -0.322 0.000 0.807 44 L CB -1.174 40.801 42.059 -0.140 0.000 0.927 44 L HN 0.048 nan 8.230 nan 0.000 0.447 45 T N -0.133 114.388 114.554 -0.055 0.000 2.857 45 T HA -0.077 4.267 4.350 -0.009 0.000 0.266 45 T C 2.084 176.777 174.700 -0.011 0.000 1.048 45 T CA 1.140 63.249 62.100 0.015 0.000 1.139 45 T CB -0.046 68.883 68.868 0.103 0.000 0.874 45 T HN 0.439 nan 8.240 nan 0.000 0.455 46 A N 1.246 124.071 122.820 0.009 0.000 1.933 46 A HA -0.152 4.163 4.320 -0.009 0.000 0.218 46 A C 1.936 179.620 177.584 0.166 0.000 1.175 46 A CA 1.417 53.506 52.037 0.087 0.000 0.628 46 A CB -0.839 18.233 19.000 0.121 0.000 0.814 46 A HN 0.685 nan 8.150 nan 0.000 0.444 47 H N -1.439 117.614 119.070 -0.027 0.000 2.357 47 H HA -0.096 4.455 4.556 -0.008 0.000 0.301 47 H C 2.136 177.415 175.328 -0.083 0.000 1.082 47 H CA 1.073 57.096 56.048 -0.042 0.000 1.342 47 H CB -0.075 29.666 29.762 -0.036 0.000 1.389 47 H HN 0.449 nan 8.280 nan 0.000 0.511 48 L N 1.379 122.604 121.223 0.003 0.000 1.970 48 L HA -0.181 4.153 4.340 -0.009 0.000 0.212 48 L C 2.114 178.865 176.870 -0.198 0.000 1.071 48 L CA 1.519 56.235 54.840 -0.206 0.000 0.751 48 L CB -0.852 40.995 42.059 -0.352 0.000 0.889 48 L HN 0.202 nan 8.230 nan 0.000 0.432 49 L N -0.429 120.738 121.223 -0.094 0.000 2.083 49 L HA -0.182 4.152 4.340 -0.009 0.000 0.209 49 L C 2.678 179.632 176.870 0.141 0.000 1.083 49 L CA 1.181 56.075 54.840 0.091 0.000 0.752 49 L CB -0.948 41.219 42.059 0.180 0.000 0.899 49 L HN 0.454 nan 8.230 nan 0.000 0.433 50 A N -0.148 122.713 122.820 0.070 0.000 1.930 50 A HA -0.228 4.087 4.320 -0.009 0.000 0.217 50 A C 2.197 179.782 177.584 0.002 0.000 1.175 50 A CA 1.743 53.803 52.037 0.039 0.000 0.627 50 A CB -0.365 18.641 19.000 0.010 0.000 0.815 50 A HN 0.383 nan 8.150 nan 0.000 0.443 51 E N -0.982 119.205 120.200 -0.022 0.000 2.072 51 E HA -0.203 4.142 4.350 -0.009 0.000 0.191 51 E C 1.759 178.329 176.600 -0.050 0.000 0.985 51 E CA 1.573 57.937 56.400 -0.060 0.000 0.801 51 E CB -0.577 29.067 29.700 -0.093 0.000 0.750 51 E HN 0.654 nan 8.360 nan 0.000 0.452 52 Y N 1.196 121.425 120.300 -0.118 0.000 2.165 52 Y HA -0.186 4.359 4.550 -0.008 0.000 0.286 52 Y C 1.778 177.719 175.900 0.068 0.000 1.155 52 Y CA 2.189 60.280 58.100 -0.016 0.000 1.164 52 Y CB -0.467 38.030 38.460 0.061 0.000 0.978 52 Y HN 0.090 nan 8.280 nan 0.000 0.513 53 N N 0.470 119.077 118.700 -0.155 0.000 2.188 53 N HA -0.172 4.562 4.740 -0.009 0.000 0.184 53 N C 2.085 177.487 175.510 -0.179 0.000 1.018 53 N CA 1.264 54.170 53.050 -0.240 0.000 0.858 53 N CB -0.422 38.036 38.487 -0.048 0.000 0.989 53 N HN 0.438 nan 8.380 nan 0.000 0.426 54 R N 1.210 121.645 120.500 -0.109 0.000 2.083 54 R HA -0.039 4.296 4.340 -0.009 0.000 0.237 54 R C 2.027 178.272 176.300 -0.090 0.000 1.137 54 R CA 1.085 57.135 56.100 -0.084 0.000 0.951 54 R CB 0.111 30.372 30.300 -0.065 0.000 0.851 54 R HN 0.078 nan 8.270 nan 0.000 0.434 55 R N 0.259 120.694 120.500 -0.108 0.000 2.083 55 R HA -0.147 4.187 4.340 -0.009 0.000 0.237 55 R C 2.325 178.601 176.300 -0.041 0.000 1.137 55 R CA 1.565 57.633 56.100 -0.053 0.000 0.951 55 R CB -1.272 28.993 30.300 -0.059 0.000 0.851 55 R HN 0.388 nan 8.270 nan 0.000 0.434 56 C N 1.009 120.212 119.300 -0.163 0.000 2.419 56 C HA -0.028 4.426 4.460 -0.009 0.000 0.283 56 C C 2.396 177.336 174.990 -0.083 0.000 1.373 56 C CA 0.390 59.323 59.018 -0.143 0.000 1.781 56 C CB -0.603 26.959 27.740 -0.296 0.000 1.886 56 C HN 0.419 nan 8.230 nan 0.000 0.520 57 Q N 0.259 120.010 119.800 -0.083 0.000 2.389 57 Q HA -0.022 4.312 4.340 -0.009 0.000 0.204 57 Q C 2.048 178.031 176.000 -0.029 0.000 0.944 57 Q CA 1.650 57.421 55.803 -0.053 0.000 0.908 57 Q CB -0.515 28.190 28.738 -0.054 0.000 1.002 57 Q HN 0.861 nan 8.270 nan 0.000 0.493 58 T N -3.935 110.608 114.554 -0.019 0.000 3.043 58 T HA 0.359 4.704 4.350 -0.009 0.000 0.272 58 T C 0.257 174.966 174.700 0.016 0.000 0.990 58 T CA -0.270 61.828 62.100 -0.003 0.000 0.897 58 T CB 0.758 69.624 68.868 -0.003 0.000 1.111 58 T HN 0.011 nan 8.240 nan 0.000 0.529 59 E N 0.518 120.734 120.200 0.026 0.000 2.433 59 E HA 0.366 4.711 4.350 -0.009 0.000 0.278 59 E C -1.456 175.168 176.600 0.040 0.000 0.976 59 E CA -0.853 55.575 56.400 0.046 0.000 0.793 59 E CB 1.956 31.713 29.700 0.094 0.000 1.311 59 E HN 0.225 nan 8.360 nan 0.000 0.460 60 E N 1.780 122.003 120.200 0.037 0.000 1.936 60 E HA 0.213 4.557 4.350 -0.009 0.000 0.267 60 E C -1.035 175.591 176.600 0.042 0.000 1.076 60 E CA -0.307 56.111 56.400 0.031 0.000 0.870 60 E CB 0.581 30.293 29.700 0.020 0.000 1.093 60 E HN 0.153 nan 8.360 nan 0.000 0.411 61 V N 5.923 125.877 119.914 0.067 0.000 2.546 61 V HA 0.273 4.388 4.120 -0.009 0.000 0.284 61 V C 0.333 176.479 176.094 0.087 0.000 1.050 61 V CA -0.288 62.070 62.300 0.097 0.000 0.981 61 V CB 1.005 32.962 31.823 0.224 0.000 0.990 61 V HN 0.598 nan 8.190 nan 0.000 0.474 62 L N 6.484 127.735 121.223 0.046 0.000 2.341 62 L HA 0.599 4.933 4.340 -0.009 0.000 0.267 62 L C -2.338 174.540 176.870 0.013 0.000 1.009 62 L CA -1.962 52.900 54.840 0.037 0.000 0.819 62 L CB 2.738 44.810 42.059 0.021 0.000 1.323 62 L HN 0.423 nan 8.230 nan 0.000 0.425 63 P HA 0.237 nan 4.420 nan 0.000 0.274 63 P C -2.706 174.631 177.300 0.061 0.000 1.256 63 P CA -1.551 61.562 63.100 0.022 0.000 0.795 63 P CB -0.276 31.423 31.700 -0.001 0.000 1.038 64 P HA 0.062 nan 4.420 nan 0.000 0.267 64 P C 1.269 178.642 177.300 0.122 0.000 1.201 64 P CA 0.092 63.242 63.100 0.083 0.000 0.775 64 P CB 0.221 31.953 31.700 0.052 0.000 0.854 65 R N 2.921 123.525 120.500 0.173 0.000 2.119 65 R HA -0.229 4.105 4.340 -0.009 0.000 0.246 65 R C 1.807 178.233 176.300 0.211 0.000 1.146 65 R CA 2.051 58.306 56.100 0.259 0.000 0.962 65 R CB -0.384 30.050 30.300 0.223 0.000 0.863 65 R HN 0.610 nan 8.270 nan 0.000 0.442 66 E N -0.710 119.554 120.200 0.107 0.000 2.472 66 E HA -0.169 4.175 4.350 -0.009 0.000 0.200 66 E C 0.194 176.827 176.600 0.055 0.000 1.046 66 E CA 1.121 57.561 56.400 0.068 0.000 0.871 66 E CB 0.147 29.858 29.700 0.018 0.000 0.806 66 E HN 0.413 nan 8.360 nan 0.000 0.533 67 D N 0.440 120.874 120.400 0.057 0.000 2.423 67 D HA 0.041 4.675 4.640 -0.009 0.000 0.208 67 D C 1.939 178.207 176.300 -0.052 0.000 1.068 67 D CA 0.118 54.136 54.000 0.030 0.000 0.860 67 D CB 0.583 41.422 40.800 0.065 0.000 0.992 67 D HN 0.035 nan 8.370 nan 0.000 0.504 68 V N 0.456 120.308 119.914 -0.103 0.000 2.380 68 V HA -0.224 3.890 4.120 -0.009 0.000 0.251 68 V C 1.155 176.846 176.094 -0.672 0.000 1.063 68 V CA 1.438 63.491 62.300 -0.412 0.000 1.055 68 V CB -0.443 31.055 31.823 -0.541 0.000 0.657 68 V HN 0.138 nan 8.190 nan 0.000 0.455 69 F N -0.275 119.455 119.950 -0.366 0.000 2.850 69 F HA 0.207 4.727 4.527 -0.011 0.000 0.306 69 F C 1.958 177.323 175.800 -0.726 0.000 1.162 69 F CA 0.295 57.826 58.000 -0.782 0.000 1.327 69 F CB -0.136 38.398 39.000 -0.778 0.000 0.953 69 F HN 0.097 nan 8.300 nan 0.000 0.507 70 S N 0.223 115.782 115.700 -0.235 0.000 2.419 70 S HA -0.210 4.254 4.470 -0.009 0.000 0.233 70 S C 1.907 176.465 174.600 -0.071 0.000 1.016 70 S CA 0.966 59.094 58.200 -0.121 0.000 0.974 70 S CB -0.829 62.448 63.200 0.128 0.000 0.786 70 S HN 0.692 nan 8.310 nan 0.000 0.492 71 W N 2.860 124.179 121.300 0.032 0.000 2.421 71 W HA -0.043 4.613 4.660 -0.007 0.000 0.270 71 W C 1.758 178.176 176.519 -0.168 0.000 1.233 71 W CA 1.308 58.679 57.345 0.043 0.000 1.226 71 W CB -1.805 27.603 29.460 -0.086 0.000 1.121 71 W HN 0.515 nan 8.180 nan 0.000 0.579 72 T N -1.095 112.993 114.554 -0.776 0.000 3.055 72 T HA 0.027 4.372 4.350 -0.009 0.000 0.265 72 T C 1.801 176.395 174.700 -0.176 0.000 1.111 72 T CA 0.746 62.281 62.100 -0.943 0.000 1.118 72 T CB -0.291 67.995 68.868 -0.970 0.000 0.909 72 T HN 0.187 nan 8.240 nan 0.000 0.501 73 R N -0.710 119.687 120.500 -0.171 0.000 2.128 73 R HA 0.179 4.513 4.340 -0.009 0.000 0.211 73 R C 2.024 178.283 176.300 -0.069 0.000 1.067 73 R CA 0.654 56.670 56.100 -0.139 0.000 1.010 73 R CB -0.337 29.771 30.300 -0.320 0.000 0.922 73 R HN 0.404 nan 8.270 nan 0.000 0.457 74 Y N 0.686 121.067 120.300 0.134 0.000 2.224 74 Y HA -0.195 4.349 4.550 -0.010 0.000 0.289 74 Y C 1.554 177.567 175.900 0.190 0.000 1.146 74 Y CA 0.396 58.590 58.100 0.157 0.000 1.182 74 Y CB -0.183 38.382 38.460 0.174 0.000 0.983 74 Y HN 0.227 nan 8.280 nan 0.000 0.524 75 C N -2.232 117.319 119.300 0.419 0.000 3.288 75 C HA 0.722 5.177 4.460 -0.009 0.000 0.318 75 C C 0.180 175.465 174.990 0.492 0.000 1.356 75 C CA -0.680 58.556 59.018 0.364 0.000 1.359 75 C CB 1.038 28.968 27.740 0.316 0.000 1.688 75 C HN 0.328 nan 8.230 nan 0.000 0.467 76 T N -1.678 113.044 114.554 0.279 0.000 2.847 76 T HA 0.582 4.926 4.350 -0.009 0.000 0.279 76 T C -1.930 172.676 174.700 -0.157 0.000 0.984 76 T CA -1.039 61.108 62.100 0.078 0.000 0.988 76 T CB 0.817 69.658 68.868 -0.046 0.000 1.040 76 T HN 0.554 nan 8.240 nan 0.000 0.528 77 P HA -0.026 nan 4.420 nan 0.000 0.217 77 P C 0.917 178.046 177.300 -0.285 0.000 1.150 77 P CA 0.900 63.523 63.100 -0.795 0.000 0.832 77 P CB -0.016 31.087 31.700 -0.994 0.000 0.787 78 D N -0.770 119.504 120.400 -0.210 0.000 2.348 78 D HA -0.096 4.538 4.640 -0.009 0.000 0.216 78 D C 1.487 177.760 176.300 -0.045 0.000 0.970 78 D CA 0.807 54.745 54.000 -0.103 0.000 0.889 78 D CB -0.298 40.451 40.800 -0.084 0.000 0.912 78 D HN 0.365 nan 8.370 nan 0.000 0.524 79 E N 0.041 120.230 120.200 -0.019 0.000 2.442 79 E HA 0.040 4.384 4.350 -0.009 0.000 0.195 79 E C 0.229 176.857 176.600 0.048 0.000 1.030 79 E CA -0.102 56.314 56.400 0.028 0.000 0.869 79 E CB 0.840 30.581 29.700 0.067 0.000 0.857 79 E HN -0.009 nan 8.360 nan 0.000 0.505 80 V N 1.787 121.734 119.914 0.055 0.000 2.529 80 V HA -0.038 4.076 4.120 -0.009 0.000 0.292 80 V C 1.188 177.288 176.094 0.011 0.000 1.028 80 V CA 0.841 63.183 62.300 0.070 0.000 1.074 80 V CB 0.907 32.788 31.823 0.098 0.000 0.958 80 V HN 0.207 nan 8.190 nan 0.000 0.481 81 R N 2.887 123.386 120.500 -0.002 0.000 2.276 81 R HA 0.344 4.679 4.340 -0.009 0.000 0.195 81 R C -0.529 175.746 176.300 -0.041 0.000 0.908 81 R CA 0.183 56.275 56.100 -0.013 0.000 1.083 81 R CB 1.064 31.356 30.300 -0.014 0.000 1.182 81 R HN 0.542 nan 8.270 nan 0.000 0.608 82 V N 1.471 121.356 119.914 -0.047 0.000 2.709 82 V HA 0.378 4.493 4.120 -0.009 0.000 0.308 82 V C -0.702 175.325 176.094 -0.112 0.000 1.062 82 V CA -0.893 61.367 62.300 -0.067 0.000 0.901 82 V CB 2.551 34.429 31.823 0.092 0.000 1.003 82 V HN -0.205 nan 8.190 nan 0.000 0.425 83 V N 5.559 125.314 119.914 -0.265 0.000 2.409 83 V HA 0.537 4.652 4.120 -0.009 0.000 0.291 83 V C -0.351 175.664 176.094 -0.132 0.000 1.020 83 V CA -0.327 61.839 62.300 -0.223 0.000 0.848 83 V CB 1.594 33.145 31.823 -0.453 0.000 0.990 83 V HN 0.675 nan 8.190 nan 0.000 0.430 84 I N 5.853 126.385 120.570 -0.063 0.000 2.389 84 I HA 0.486 4.650 4.170 -0.009 0.000 0.288 84 I C -0.407 175.687 176.117 -0.038 0.000 0.999 84 I CA -0.444 60.770 61.300 -0.144 0.000 1.129 84 I CB 1.837 39.772 38.000 -0.107 0.000 1.288 84 I HN 0.416 nan 8.210 nan 0.000 0.444 85 I N 5.247 125.781 120.570 -0.061 0.000 2.353 85 I HA 0.427 4.591 4.170 -0.009 0.000 0.293 85 I C 0.820 176.980 176.117 0.073 0.000 0.992 85 I CA -0.145 61.157 61.300 0.003 0.000 1.268 85 I CB 1.490 39.496 38.000 0.009 0.000 1.387 85 I HN 0.631 nan 8.210 nan 0.000 0.478 86 G N 3.694 112.434 108.800 -0.100 0.000 2.601 86 G HA2 0.362 4.316 3.960 -0.009 0.000 0.317 86 G HA3 0.362 4.316 3.960 -0.009 0.000 0.317 86 G C -0.171 174.626 174.900 -0.170 0.000 1.246 86 G CA -0.235 44.672 45.100 -0.322 0.000 1.012 86 G HN 0.634 nan 8.290 nan 0.000 0.494 87 Q N -1.336 118.319 119.800 -0.241 0.000 2.377 87 Q HA 0.191 4.525 4.340 -0.009 0.000 0.193 87 Q C 0.034 175.885 176.000 -0.249 0.000 0.986 87 Q CA 0.145 55.820 55.803 -0.214 0.000 0.851 87 Q CB 0.408 28.982 28.738 -0.273 0.000 0.986 87 Q HN 0.515 nan 8.270 nan 0.000 0.559 88 N N 0.641 119.171 118.700 -0.284 0.000 2.321 88 N HA 0.411 5.146 4.740 -0.009 0.000 0.290 88 N C -2.759 172.554 175.510 -0.329 0.000 1.212 88 N CA -1.300 51.603 53.050 -0.245 0.000 0.767 88 N CB 2.105 40.492 38.487 -0.167 0.000 1.494 88 N HN 0.154 nan 8.380 nan 0.000 0.479 89 P HA 0.222 nan 4.420 nan 0.000 0.276 89 P C -0.629 176.536 177.300 -0.225 0.000 1.244 89 P CA -0.091 62.826 63.100 -0.304 0.000 0.801 89 P CB 0.568 32.150 31.700 -0.196 0.000 1.006 90 Y N 0.866 121.118 120.300 -0.080 0.000 2.788 90 Y HA -0.071 4.474 4.550 -0.008 0.000 0.341 90 Y C 2.130 177.994 175.900 -0.061 0.000 1.258 90 Y CA 0.783 58.832 58.100 -0.084 0.000 1.503 90 Y CB -0.131 38.275 38.460 -0.089 0.000 1.325 90 Y HN 0.488 nan 8.280 nan 0.000 0.614 91 H N 0.241 119.405 119.070 0.156 0.000 2.528 91 H HA 0.204 4.754 4.556 -0.010 0.000 0.282 91 H C -0.707 174.697 175.328 0.126 0.000 1.097 91 H CA -0.294 55.803 56.048 0.081 0.000 1.121 91 H CB -0.192 29.588 29.762 0.030 0.000 1.590 91 H HN 0.705 nan 8.280 nan 0.000 0.553 92 H N 1.846 120.827 119.070 -0.148 0.000 2.457 92 H HA 0.400 4.951 4.556 -0.010 0.000 0.335 92 H C -2.620 172.688 175.328 -0.033 0.000 1.115 92 H CA -2.173 53.825 56.048 -0.082 0.000 1.219 92 H CB 1.684 31.364 29.762 -0.137 0.000 1.471 92 H HN 0.045 nan 8.280 nan 0.000 0.491 93 P HA 0.102 nan 4.420 nan 0.000 0.266 93 P C 0.596 177.713 177.300 -0.305 0.000 1.195 93 P CA 1.650 64.535 63.100 -0.358 0.000 0.768 93 P CB 0.670 32.171 31.700 -0.332 0.000 0.838 94 G N 1.523 110.245 108.800 -0.130 0.000 2.199 94 G HA2 -0.302 3.653 3.960 -0.009 0.000 0.254 94 G HA3 -0.302 3.653 3.960 -0.009 0.000 0.254 94 G C 0.900 175.778 174.900 -0.037 0.000 0.982 94 G CA 0.350 45.406 45.100 -0.074 0.000 0.632 94 G HN 0.545 nan 8.290 nan 0.000 0.529 95 Q N 0.040 119.823 119.800 -0.029 0.000 2.103 95 Q HA 0.541 4.876 4.340 -0.009 0.000 0.193 95 Q C 1.837 177.878 176.000 0.069 0.000 0.986 95 Q CA 0.591 56.364 55.803 -0.049 0.000 0.834 95 Q CB 0.072 28.728 28.738 -0.136 0.000 0.915 95 Q HN 0.829 nan 8.270 nan 0.000 0.483 96 A N 2.026 124.942 122.820 0.159 0.000 2.462 96 A HA 0.072 4.387 4.320 -0.009 0.000 0.243 96 A C 0.042 177.710 177.584 0.140 0.000 1.076 96 A CA 0.117 52.264 52.037 0.185 0.000 0.773 96 A CB -0.068 19.004 19.000 0.120 0.000 1.010 96 A HN 0.631 nan 8.150 nan 0.000 0.493 97 H N 1.028 120.137 119.070 0.065 0.000 2.865 97 H HA 0.375 4.926 4.556 -0.009 0.000 0.247 97 H C 0.692 176.065 175.328 0.075 0.000 1.181 97 H CA 0.520 56.602 56.048 0.057 0.000 0.975 97 H CB -0.202 29.599 29.762 0.064 0.000 1.899 97 H HN 1.573 nan 8.280 nan 0.000 0.651 98 G N 1.086 109.789 108.800 -0.162 0.000 2.195 98 G HA2 -0.209 3.745 3.960 -0.009 0.000 0.224 98 G HA3 -0.209 3.745 3.960 -0.009 0.000 0.224 98 G C -0.168 174.696 174.900 -0.060 0.000 0.990 98 G CA 0.118 45.162 45.100 -0.093 0.000 0.639 98 G HN 0.324 nan 8.290 nan 0.000 0.514 99 L N 0.942 122.014 121.223 -0.252 0.000 2.334 99 L HA 0.803 5.138 4.340 -0.009 0.000 0.273 99 L C 1.059 177.814 176.870 -0.191 0.000 1.013 99 L CA -0.759 53.987 54.840 -0.156 0.000 0.816 99 L CB 1.802 43.763 42.059 -0.164 0.000 1.278 99 L HN 0.285 nan 8.230 nan 0.000 0.431 100 A N 1.670 124.387 122.820 -0.171 0.000 2.520 100 A HA 0.281 4.595 4.320 -0.009 0.000 0.235 100 A C 0.603 178.115 177.584 -0.120 0.000 1.065 100 A CA 0.255 52.101 52.037 -0.319 0.000 0.764 100 A CB -0.406 18.431 19.000 -0.271 0.000 1.002 100 A HN 0.788 nan 8.150 nan 0.000 0.502 101 F N 0.320 120.270 119.950 -0.000 0.000 2.621 101 F HA -0.276 4.244 4.527 -0.012 0.000 0.611 101 F C 1.559 177.514 175.800 0.259 0.000 0.495 101 F CA 1.744 59.828 58.000 0.140 0.000 0.699 101 F CB -1.827 37.285 39.000 0.187 0.000 1.600 101 F HN 0.629 nan 8.300 nan 0.000 0.255 102 S N 0.562 116.436 115.700 0.291 0.000 2.563 102 S HA 0.437 4.901 4.470 -0.009 0.000 0.284 102 S C -0.125 174.635 174.600 0.266 0.000 1.331 102 S CA 0.008 58.338 58.200 0.217 0.000 1.047 102 S CB 0.579 63.866 63.200 0.145 0.000 0.859 102 S HN 0.733 nan 8.310 nan 0.000 0.514 103 V N 2.879 122.915 119.914 0.204 0.000 3.102 103 V HA 0.675 4.790 4.120 -0.009 0.000 0.312 103 V C -0.208 175.948 176.094 0.104 0.000 1.135 103 V CA -1.457 60.912 62.300 0.114 0.000 1.022 103 V CB 1.416 33.153 31.823 -0.144 0.000 1.056 103 V HN 0.901 nan 8.190 nan 0.000 0.436 104 R N 1.184 121.702 120.500 0.030 0.000 2.679 104 R HA 0.430 4.764 4.340 -0.009 0.000 0.268 104 R C 1.571 177.780 176.300 -0.153 0.000 1.044 104 R CA 0.260 56.276 56.100 -0.138 0.000 1.105 104 R CB 0.632 30.868 30.300 -0.108 0.000 0.989 104 R HN 1.039 nan 8.270 nan 0.000 0.447 105 A N 2.500 125.173 122.820 -0.245 0.000 2.093 105 A HA -0.228 4.086 4.320 -0.009 0.000 0.222 105 A C 1.332 178.812 177.584 -0.173 0.000 1.162 105 A CA 1.979 53.828 52.037 -0.313 0.000 0.655 105 A CB -0.550 18.190 19.000 -0.432 0.000 0.805 105 A HN 0.867 nan 8.150 nan 0.000 0.461 106 N N -0.721 117.910 118.700 -0.116 0.000 2.268 106 N HA 0.124 4.859 4.740 -0.009 0.000 0.204 106 N C -0.465 175.016 175.510 -0.049 0.000 1.124 106 N CA 0.157 53.166 53.050 -0.069 0.000 0.838 106 N CB -0.168 38.283 38.487 -0.060 0.000 0.994 106 N HN 0.120 nan 8.380 nan 0.000 0.489 107 V N 1.839 121.719 119.914 -0.057 0.000 2.370 107 V HA 0.395 4.509 4.120 -0.009 0.000 0.283 107 V C -2.239 173.825 176.094 -0.051 0.000 1.023 107 V CA -1.798 60.467 62.300 -0.058 0.000 0.857 107 V CB 1.369 33.140 31.823 -0.087 0.000 0.985 107 V HN 0.009 nan 8.190 nan 0.000 0.443 108 P HA 0.187 nan 4.420 nan 0.000 0.264 108 P C -2.579 174.688 177.300 -0.056 0.000 1.193 108 P CA -1.022 62.057 63.100 -0.035 0.000 0.763 108 P CB -0.227 31.454 31.700 -0.032 0.000 0.810 109 P HA 0.018 nan 4.420 nan 0.000 0.258 109 P C -2.220 175.049 177.300 -0.052 0.000 1.172 109 P CA -0.308 62.765 63.100 -0.046 0.000 0.762 109 P CB -0.685 31.005 31.700 -0.016 0.000 0.764 110 P HA 0.067 nan 4.420 nan 0.000 0.273 110 P C -1.746 175.576 177.300 0.037 0.000 1.250 110 P CA -1.223 61.851 63.100 -0.044 0.000 0.793 110 P CB -0.506 31.151 31.700 -0.073 0.000 1.011 111 P HA -0.298 nan 4.420 nan 0.000 0.217 111 P C 1.633 178.966 177.300 0.055 0.000 1.162 111 P CA 2.476 65.605 63.100 0.048 0.000 0.901 111 P CB -0.414 31.315 31.700 0.048 0.000 0.793 112 S N -1.047 114.717 115.700 0.106 0.000 2.370 112 S HA -0.185 4.279 4.470 -0.009 0.000 0.226 112 S C 1.933 176.566 174.600 0.054 0.000 1.033 112 S CA 1.390 59.641 58.200 0.086 0.000 1.011 112 S CB -1.621 61.709 63.200 0.217 0.000 0.852 112 S HN 0.012 nan 8.310 nan 0.000 0.457 113 L N 2.188 123.507 121.223 0.160 0.000 2.056 113 L HA 0.127 4.461 4.340 -0.009 0.000 0.207 113 L C 2.751 179.638 176.870 0.029 0.000 1.078 113 L CA 1.793 56.708 54.840 0.125 0.000 0.749 113 L CB -0.864 41.298 42.059 0.172 0.000 0.901 113 L HN 0.375 nan 8.230 nan 0.000 0.433 114 R N -0.521 119.993 120.500 0.024 0.000 2.083 114 R HA -0.205 4.129 4.340 -0.009 0.000 0.237 114 R C 1.973 178.278 176.300 0.008 0.000 1.137 114 R CA 1.881 57.986 56.100 0.009 0.000 0.951 114 R CB -0.352 29.953 30.300 0.010 0.000 0.851 114 R HN 0.446 nan 8.270 nan 0.000 0.434 115 N N 0.277 118.972 118.700 -0.007 0.000 2.120 115 N HA -0.135 4.599 4.740 -0.009 0.000 0.188 115 N C 1.826 177.366 175.510 0.051 0.000 1.024 115 N CA 1.417 54.473 53.050 0.010 0.000 0.852 115 N CB -0.396 38.053 38.487 -0.064 0.000 1.003 115 N HN 0.073 nan 8.380 nan 0.000 0.424 116 V N 1.526 121.378 119.914 -0.102 0.000 2.343 116 V HA -0.146 3.969 4.120 -0.009 0.000 0.247 116 V C 2.312 178.461 176.094 0.092 0.000 1.051 116 V CA 1.163 63.463 62.300 0.001 0.000 1.036 116 V CB -0.496 31.280 31.823 -0.077 0.000 0.654 116 V HN 0.243 nan 8.190 nan 0.000 0.451 117 L N -0.047 121.200 121.223 0.039 0.000 2.141 117 L HA -0.114 4.220 4.340 -0.009 0.000 0.209 117 L C 2.667 179.548 176.870 0.019 0.000 1.094 117 L CA 1.298 56.152 54.840 0.023 0.000 0.763 117 L CB -0.757 41.296 42.059 -0.010 0.000 0.908 117 L HN 0.362 nan 8.230 nan 0.000 0.437 118 A N 0.208 123.047 122.820 0.032 0.000 1.873 118 A HA -0.104 4.210 4.320 -0.009 0.000 0.215 118 A C 2.578 180.168 177.584 0.010 0.000 1.186 118 A CA 1.512 53.563 52.037 0.023 0.000 0.616 118 A CB -0.640 18.380 19.000 0.032 0.000 0.823 118 A HN 0.359 nan 8.150 nan 0.000 0.442 119 A N -0.405 122.436 122.820 0.034 0.000 1.908 119 A HA -0.048 4.266 4.320 -0.009 0.000 0.218 119 A C 2.235 179.787 177.584 -0.053 0.000 1.181 119 A CA 1.894 53.910 52.037 -0.036 0.000 0.627 119 A CB -1.069 17.889 19.000 -0.071 0.000 0.818 119 A HN 0.399 nan 8.150 nan 0.000 0.445 120 V N 0.147 119.975 119.914 -0.144 0.000 2.282 120 V HA -0.316 3.798 4.120 -0.009 0.000 0.249 120 V C 2.577 178.692 176.094 0.034 0.000 1.057 120 V CA 2.604 64.768 62.300 -0.227 0.000 1.032 120 V CB -0.666 31.038 31.823 -0.198 0.000 0.645 120 V HN 0.712 nan 8.190 nan 0.000 0.447 121 K N 0.193 120.611 120.400 0.030 0.000 2.147 121 K HA -0.173 4.141 4.320 -0.009 0.000 0.205 121 K C 1.882 178.490 176.600 0.014 0.000 1.049 121 K CA 1.626 57.944 56.287 0.052 0.000 0.936 121 K CB -0.177 32.340 32.500 0.029 0.000 0.722 121 K HN 0.445 nan 8.250 nan 0.000 0.446 122 N N -0.065 118.615 118.700 -0.032 0.000 2.270 122 N HA -0.110 4.624 4.740 -0.009 0.000 0.181 122 N C 1.522 176.955 175.510 -0.129 0.000 1.016 122 N CA 1.081 54.090 53.050 -0.068 0.000 0.870 122 N CB -0.463 37.973 38.487 -0.084 0.000 0.979 122 N HN 0.247 nan 8.380 nan 0.000 0.431 123 C N -0.441 118.745 119.300 -0.190 0.000 2.450 123 C HA 0.005 4.460 4.460 -0.009 0.000 0.279 123 C C 0.326 174.904 174.990 -0.687 0.000 1.335 123 C CA 0.186 58.938 59.018 -0.444 0.000 1.749 123 C CB -0.998 26.422 27.740 -0.533 0.000 1.963 123 C HN 0.317 nan 8.230 nan 0.000 0.501 124 Y N -0.162 120.145 120.300 0.012 0.000 2.748 124 Y HA 0.306 4.850 4.550 -0.011 0.000 0.359 124 Y C -1.883 174.030 175.900 0.021 0.000 1.030 124 Y CA -2.273 55.847 58.100 0.033 0.000 1.169 124 Y CB -0.116 38.382 38.460 0.064 0.000 1.127 124 Y HN 0.135 nan 8.280 nan 0.000 0.644 125 P HA -0.169 nan 4.420 nan 0.000 0.220 125 P C 0.945 178.289 177.300 0.074 0.000 1.144 125 P CA 1.564 64.697 63.100 0.056 0.000 0.800 125 P CB 0.503 32.217 31.700 0.022 0.000 0.772 126 E N -0.957 119.305 120.200 0.104 0.000 2.447 126 E HA 0.151 4.496 4.350 -0.009 0.000 0.195 126 E C 0.924 177.575 176.600 0.086 0.000 1.028 126 E CA -0.027 56.423 56.400 0.084 0.000 0.876 126 E CB -0.326 29.424 29.700 0.084 0.000 0.885 126 E HN 0.126 nan 8.360 nan 0.000 0.500 127 A N 1.859 124.753 122.820 0.123 0.000 2.565 127 A HA 0.249 4.564 4.320 -0.009 0.000 0.237 127 A C 0.801 178.416 177.584 0.052 0.000 1.053 127 A CA 0.658 52.747 52.037 0.087 0.000 0.755 127 A CB -0.227 18.845 19.000 0.120 0.000 0.980 127 A HN 0.277 nan 8.150 nan 0.000 0.506 128 R N 4.160 124.678 120.500 0.030 0.000 2.308 128 R HA 0.496 4.830 4.340 -0.009 0.000 0.325 128 R C -0.091 176.208 176.300 -0.002 0.000 1.161 128 R CA -0.337 55.771 56.100 0.013 0.000 1.022 128 R CB -0.322 29.983 30.300 0.008 0.000 1.091 128 R HN 0.745 nan 8.270 nan 0.000 0.497 129 M N 1.716 121.310 119.600 -0.010 0.000 2.249 129 M HA 0.180 4.654 4.480 -0.009 0.000 0.351 129 M C 1.485 177.731 176.300 -0.091 0.000 1.180 129 M CA -0.272 55.000 55.300 -0.046 0.000 1.127 129 M CB 1.484 34.067 32.600 -0.030 0.000 1.546 129 M HN 0.671 nan 8.290 nan 0.000 0.461 130 S N 0.933 116.519 115.700 -0.191 0.000 2.446 130 S HA 0.146 4.610 4.470 -0.009 0.000 0.225 130 S C 1.365 175.859 174.600 -0.177 0.000 1.016 130 S CA 0.747 58.814 58.200 -0.221 0.000 0.943 130 S CB -0.093 62.833 63.200 -0.457 0.000 0.786 130 S HN 1.067 nan 8.310 nan 0.000 0.508 131 G N 1.238 109.924 108.800 -0.190 0.000 2.234 131 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.235 131 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.235 131 G C 0.056 174.921 174.900 -0.058 0.000 0.997 131 G CA 0.256 45.300 45.100 -0.093 0.000 0.623 131 G HN 1.090 nan 8.290 nan 0.000 0.514 132 H N -0.924 118.117 119.070 -0.048 0.000 2.509 132 H HA 0.664 5.214 4.556 -0.010 0.000 0.359 132 H C 1.155 176.432 175.328 -0.084 0.000 1.253 132 H CA -0.520 55.491 56.048 -0.062 0.000 1.373 132 H CB 1.265 30.989 29.762 -0.063 0.000 1.555 132 H HN 0.460 nan 8.280 nan 0.000 0.586 133 G N -0.605 108.310 108.800 0.192 0.000 3.774 133 G HA2 0.099 4.054 3.960 -0.009 0.000 0.287 133 G HA3 0.099 4.054 3.960 -0.009 0.000 0.287 133 G C -0.595 174.354 174.900 0.081 0.000 1.030 133 G CA -0.034 45.109 45.100 0.072 0.000 0.824 133 G HN 0.797 nan 8.290 nan 0.000 0.518 134 C N 1.558 120.968 119.300 0.183 0.000 2.349 134 C HA 0.475 4.929 4.460 -0.009 0.000 0.348 134 C C 1.461 176.437 174.990 -0.022 0.000 1.223 134 C CA -0.657 58.367 59.018 0.009 0.000 1.746 134 C CB -1.076 26.519 27.740 -0.241 0.000 2.360 134 C HN 0.405 nan 8.230 nan 0.000 0.533 135 L N 5.318 126.491 121.223 -0.085 0.000 2.688 135 L HA 0.127 4.461 4.340 -0.009 0.000 0.234 135 L C 2.224 178.995 176.870 -0.166 0.000 1.192 135 L CA 0.218 54.894 54.840 -0.272 0.000 0.984 135 L CB -0.734 41.153 42.059 -0.286 0.000 1.232 135 L HN 0.840 nan 8.230 nan 0.000 0.465 136 E N 1.679 121.788 120.200 -0.150 0.000 2.130 136 E HA -0.304 4.041 4.350 -0.009 0.000 0.196 136 E C 2.105 178.655 176.600 -0.083 0.000 0.998 136 E CA 1.538 57.783 56.400 -0.259 0.000 0.806 136 E CB 0.157 29.813 29.700 -0.074 0.000 0.738 136 E HN 0.471 nan 8.360 nan 0.000 0.459 137 K N -0.274 120.129 120.400 0.005 0.000 2.057 137 K HA -0.179 4.135 4.320 -0.009 0.000 0.207 137 K C 1.850 178.566 176.600 0.193 0.000 1.049 137 K CA 1.685 58.029 56.287 0.095 0.000 0.931 137 K CB -0.223 32.338 32.500 0.103 0.000 0.714 137 K HN 0.212 nan 8.250 nan 0.000 0.440 138 W N 0.623 121.905 121.300 -0.029 0.000 2.355 138 W HA -0.033 4.622 4.660 -0.008 0.000 0.309 138 W C 2.469 178.967 176.519 -0.035 0.000 1.206 138 W CA 1.046 58.362 57.345 -0.048 0.000 1.284 138 W CB -1.145 28.339 29.460 0.040 0.000 1.145 138 W HN 0.256 nan 8.180 nan 0.000 0.502 139 A N 0.522 123.447 122.820 0.175 0.000 1.883 139 A HA -0.224 4.090 4.320 -0.009 0.000 0.217 139 A C 2.102 179.802 177.584 0.194 0.000 1.186 139 A CA 2.023 54.124 52.037 0.107 0.000 0.624 139 A CB -0.836 18.014 19.000 -0.249 0.000 0.822 139 A HN 0.308 nan 8.150 nan 0.000 0.444 140 R N -0.462 120.147 120.500 0.182 0.000 2.127 140 R HA -0.110 4.225 4.340 -0.009 0.000 0.238 140 R C 0.645 177.030 176.300 0.141 0.000 1.134 140 R CA 1.317 57.544 56.100 0.211 0.000 0.975 140 R CB -0.296 30.116 30.300 0.186 0.000 0.865 140 R HN 0.393 nan 8.270 nan 0.000 0.447 141 D N -0.753 119.705 120.400 0.097 0.000 2.336 141 D HA 0.070 4.705 4.640 -0.009 0.000 0.229 141 D C 0.773 177.083 176.300 0.016 0.000 1.061 141 D CA 0.718 54.733 54.000 0.025 0.000 0.875 141 D CB 0.496 41.263 40.800 -0.054 0.000 0.904 141 D HN 0.433 nan 8.370 nan 0.000 0.525 142 G N 0.049 108.902 108.800 0.087 0.000 2.132 142 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.228 142 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.228 142 G C 0.183 175.125 174.900 0.069 0.000 1.000 142 G CA -0.060 45.096 45.100 0.093 0.000 0.693 142 G HN 0.259 nan 8.290 nan 0.000 0.515 143 V N 1.384 121.350 119.914 0.087 0.000 2.334 143 V HA 0.508 4.623 4.120 -0.009 0.000 0.267 143 V C 0.545 176.748 176.094 0.181 0.000 1.040 143 V CA -0.731 61.634 62.300 0.108 0.000 0.866 143 V CB 1.315 33.228 31.823 0.150 0.000 1.019 143 V HN 0.437 nan 8.190 nan 0.000 0.468 144 L N 7.475 128.783 121.223 0.142 0.000 2.325 144 L HA 0.402 4.736 4.340 -0.009 0.000 0.284 144 L C -0.282 176.642 176.870 0.090 0.000 1.089 144 L CA 0.427 55.354 54.840 0.145 0.000 0.836 144 L CB 0.454 42.593 42.059 0.132 0.000 1.184 144 L HN 0.520 nan 8.230 nan 0.000 0.444 145 L N 6.823 128.108 121.223 0.103 0.000 2.314 145 L HA 0.392 4.727 4.340 -0.009 0.000 0.275 145 L C -0.764 176.048 176.870 -0.097 0.000 1.068 145 L CA -0.222 54.672 54.840 0.089 0.000 0.894 145 L CB 0.946 43.118 42.059 0.189 0.000 1.275 145 L HN 0.489 nan 8.230 nan 0.000 0.432 146 L N 3.533 124.644 121.223 -0.188 0.000 2.333 146 L HA 0.449 4.784 4.340 -0.009 0.000 0.280 146 L C -0.232 176.445 176.870 -0.321 0.000 1.004 146 L CA -0.126 54.474 54.840 -0.400 0.000 0.820 146 L CB 1.593 43.322 42.059 -0.549 0.000 1.247 146 L HN 0.396 nan 8.230 nan 0.000 0.416 147 N N 1.323 119.800 118.700 -0.372 0.000 2.525 147 N HA 0.211 4.946 4.740 -0.009 0.000 0.271 147 N C 0.808 176.184 175.510 -0.224 0.000 1.194 147 N CA 0.474 53.343 53.050 -0.303 0.000 0.964 147 N CB 1.134 39.413 38.487 -0.346 0.000 1.126 147 N HN 0.778 nan 8.380 nan 0.000 0.452 148 T N -2.286 112.217 114.554 -0.084 0.000 3.023 148 T HA -0.026 4.318 4.350 -0.009 0.000 0.266 148 T C 0.680 175.420 174.700 0.066 0.000 1.093 148 T CA 0.622 62.743 62.100 0.034 0.000 1.129 148 T CB 0.100 69.085 68.868 0.195 0.000 0.899 148 T HN 0.290 nan 8.240 nan 0.000 0.491 149 T N 2.069 116.607 114.554 -0.026 0.000 2.791 149 T HA 0.554 4.898 4.350 -0.009 0.000 0.288 149 T C 0.817 175.327 174.700 -0.316 0.000 0.999 149 T CA -0.612 61.487 62.100 -0.002 0.000 0.952 149 T CB 1.475 70.383 68.868 0.067 0.000 0.938 149 T HN 0.145 nan 8.240 nan 0.000 0.444 150 L N 2.278 123.002 121.223 -0.832 0.000 2.446 150 L HA 0.169 4.503 4.340 -0.009 0.000 0.219 150 L C 1.479 177.941 176.870 -0.680 0.000 1.116 150 L CA 0.297 54.547 54.840 -0.985 0.000 0.844 150 L CB -0.307 40.750 42.059 -1.670 0.000 0.970 150 L HN 0.652 nan 8.230 nan 0.000 0.457 151 T N -3.252 111.074 114.554 -0.381 0.000 2.864 151 T HA 0.710 5.054 4.350 -0.009 0.000 0.289 151 T C -0.708 173.964 174.700 -0.046 0.000 1.082 151 T CA -0.746 61.343 62.100 -0.019 0.000 1.009 151 T CB 2.788 71.911 68.868 0.425 0.000 1.234 151 T HN -0.187 nan 8.240 nan 0.000 0.526 152 V N -0.437 119.300 119.914 -0.295 0.000 3.225 152 V HA 0.611 4.726 4.120 -0.009 0.000 0.293 152 V C -1.569 174.196 176.094 -0.548 0.000 1.405 152 V CA -1.090 60.890 62.300 -0.533 0.000 1.038 152 V CB 2.237 33.963 31.823 -0.161 0.000 1.123 152 V HN 1.243 nan 8.190 nan 0.000 0.447 153 K N 4.152 124.271 120.400 -0.469 0.000 2.234 153 K HA 0.462 4.777 4.320 -0.009 0.000 0.282 153 K C 0.211 176.788 176.600 -0.038 0.000 1.039 153 K CA -0.575 55.620 56.287 -0.153 0.000 0.928 153 K CB 0.813 33.302 32.500 -0.020 0.000 1.039 153 K HN 0.781 nan 8.250 nan 0.000 0.470 154 R N 2.588 123.099 120.500 0.019 0.000 2.537 154 R HA -0.075 4.260 4.340 -0.009 0.000 0.281 154 R C 0.601 176.965 176.300 0.107 0.000 0.988 154 R CA 1.687 57.836 56.100 0.083 0.000 1.077 154 R CB -0.164 30.171 30.300 0.058 0.000 0.932 154 R HN 0.985 nan 8.270 nan 0.000 0.409 155 G N 1.862 110.808 108.800 0.244 0.000 2.184 155 G HA2 -0.300 3.655 3.960 -0.009 0.000 0.264 155 G HA3 -0.300 3.655 3.960 -0.009 0.000 0.264 155 G C -0.114 174.740 174.900 -0.077 0.000 0.975 155 G CA 0.248 45.469 45.100 0.201 0.000 0.642 155 G HN 0.972 nan 8.290 nan 0.000 0.536 156 A N -0.336 122.342 122.820 -0.236 0.000 2.605 156 A HA 0.931 5.245 4.320 -0.009 0.000 0.293 156 A C 0.452 177.788 177.584 -0.413 0.000 1.216 156 A CA 0.875 52.741 52.037 -0.285 0.000 0.742 156 A CB 0.590 19.527 19.000 -0.105 0.000 1.170 156 A HN 2.086 nan 8.150 nan 0.000 0.443 157 A N 1.615 124.046 122.820 -0.649 0.000 2.531 157 A HA 0.498 4.813 4.320 -0.009 0.000 0.236 157 A C 1.511 179.007 177.584 -0.146 0.000 1.062 157 A CA 0.786 52.603 52.037 -0.366 0.000 0.760 157 A CB -0.397 18.476 19.000 -0.211 0.000 0.995 157 A HN 2.638 nan 8.150 nan 0.000 0.501 158 A N 1.327 124.098 122.820 -0.082 0.000 2.799 158 A HA -0.209 4.105 4.320 -0.009 0.000 0.274 158 A C 1.760 179.346 177.584 0.003 0.000 1.393 158 A CA 1.874 53.883 52.037 -0.046 0.000 0.909 158 A CB -2.484 16.482 19.000 -0.057 0.000 1.012 158 A HN 2.272 nan 8.150 nan 0.000 0.653 159 S N -1.549 114.148 115.700 -0.005 0.000 2.469 159 S HA -0.161 4.303 4.470 -0.009 0.000 0.238 159 S C 1.059 175.817 174.600 0.263 0.000 0.998 159 S CA 1.492 59.737 58.200 0.076 0.000 0.957 159 S CB -0.680 62.542 63.200 0.037 0.000 0.764 159 S HN 0.859 nan 8.310 nan 0.000 0.514 160 H N 0.913 120.026 119.070 0.071 0.000 2.542 160 H HA 0.261 4.811 4.556 -0.010 0.000 0.283 160 H C 1.678 177.091 175.328 0.141 0.000 1.059 160 H CA 0.207 56.334 56.048 0.131 0.000 1.162 160 H CB 0.356 30.255 29.762 0.229 0.000 1.539 160 H HN 0.623 nan 8.280 nan 0.000 0.543 161 S N 0.605 116.420 115.700 0.192 0.000 2.500 161 S HA -0.088 4.376 4.470 -0.009 0.000 0.239 161 S C 1.681 176.356 174.600 0.124 0.000 0.989 161 S CA 0.602 58.884 58.200 0.136 0.000 0.951 161 S CB -0.027 63.205 63.200 0.052 0.000 0.759 161 S HN 0.400 nan 8.310 nan 0.000 0.523 162 R N 0.533 121.093 120.500 0.101 0.000 2.432 162 R HA 0.403 4.737 4.340 -0.009 0.000 0.260 162 R C 1.585 177.905 176.300 0.033 0.000 0.935 162 R CA 0.346 56.485 56.100 0.066 0.000 1.080 162 R CB -0.102 30.227 30.300 0.048 0.000 1.155 162 R HN 0.688 nan 8.270 nan 0.000 0.531 163 I N -3.354 117.226 120.570 0.018 0.000 3.564 163 I HA 0.299 4.464 4.170 -0.009 0.000 0.294 163 I C 0.957 176.992 176.117 -0.136 0.000 1.289 163 I CA 0.846 62.098 61.300 -0.080 0.000 1.325 163 I CB 0.390 38.291 38.000 -0.165 0.000 1.039 163 I HN 0.164 nan 8.210 nan 0.000 0.474 164 G N 0.312 109.075 108.800 -0.062 0.000 2.192 164 G HA2 -0.260 3.694 3.960 -0.009 0.000 0.193 164 G HA3 -0.260 3.694 3.960 -0.009 0.000 0.193 164 G C 0.340 175.233 174.900 -0.012 0.000 0.999 164 G CA 0.054 45.119 45.100 -0.059 0.000 0.659 164 G HN 0.569 nan 8.290 nan 0.000 0.503 165 W N 1.182 122.524 121.300 0.070 0.000 2.363 165 W HA 0.117 4.770 4.660 -0.012 0.000 0.296 165 W C 2.112 178.717 176.519 0.143 0.000 1.212 165 W CA 1.233 58.627 57.345 0.081 0.000 1.260 165 W CB -0.028 29.445 29.460 0.021 0.000 1.131 165 W HN 0.259 nan 8.180 nan 0.000 0.530 166 D N -0.477 120.124 120.400 0.336 0.000 2.182 166 D HA -0.202 4.432 4.640 -0.009 0.000 0.201 166 D C 2.030 178.444 176.300 0.190 0.000 0.986 166 D CA 1.254 55.395 54.000 0.235 0.000 0.847 166 D CB -0.446 40.468 40.800 0.190 0.000 0.942 166 D HN 0.084 nan 8.370 nan 0.000 0.467 167 R N -0.446 120.165 120.500 0.185 0.000 2.075 167 R HA -0.075 4.259 4.340 -0.009 0.000 0.226 167 R C 2.150 178.564 176.300 0.190 0.000 1.114 167 R CA 0.560 56.744 56.100 0.140 0.000 0.972 167 R CB -0.487 29.876 30.300 0.104 0.000 0.869 167 R HN 0.240 nan 8.270 nan 0.000 0.437 168 F N 1.150 121.177 119.950 0.128 0.000 2.069 168 F HA -0.228 4.295 4.527 -0.005 0.000 0.298 168 F C 2.002 177.927 175.800 0.208 0.000 1.113 168 F CA 1.663 59.772 58.000 0.181 0.000 1.214 168 F CB -0.332 38.825 39.000 0.262 0.000 0.978 168 F HN -0.203 nan 8.300 nan 0.000 0.474 169 V N 0.533 120.715 119.914 0.447 0.000 2.343 169 V HA -0.241 3.873 4.120 -0.009 0.000 0.247 169 V C 2.759 178.884 176.094 0.052 0.000 1.051 169 V CA 1.971 64.402 62.300 0.220 0.000 1.036 169 V CB -1.627 30.290 31.823 0.157 0.000 0.654 169 V HN 0.581 nan 8.190 nan 0.000 0.451 170 G N -0.065 108.774 108.800 0.064 0.000 2.442 170 G HA2 -0.170 3.785 3.960 -0.009 0.000 0.219 170 G HA3 -0.170 3.785 3.960 -0.009 0.000 0.219 170 G C 1.609 176.508 174.900 -0.003 0.000 1.141 170 G CA 0.981 46.091 45.100 0.017 0.000 0.763 170 G HN 0.589 nan 8.290 nan 0.000 0.554 171 G N 0.433 109.221 108.800 -0.020 0.000 2.418 171 G HA2 -0.137 3.817 3.960 -0.009 0.000 0.217 171 G HA3 -0.137 3.817 3.960 -0.009 0.000 0.217 171 G C 1.781 176.651 174.900 -0.050 0.000 1.158 171 G CA 1.209 46.279 45.100 -0.050 0.000 0.771 171 G HN 0.317 nan 8.290 nan 0.000 0.545 172 V N 1.256 121.121 119.914 -0.082 0.000 2.343 172 V HA -0.161 3.953 4.120 -0.009 0.000 0.247 172 V C 2.786 178.937 176.094 0.096 0.000 1.051 172 V CA 1.581 63.895 62.300 0.024 0.000 1.036 172 V CB -0.402 31.470 31.823 0.083 0.000 0.654 172 V HN 0.396 nan 8.190 nan 0.000 0.451 173 I N -0.526 120.081 120.570 0.062 0.000 2.315 173 I HA -0.224 3.941 4.170 -0.009 0.000 0.248 173 I C 2.751 178.922 176.117 0.089 0.000 1.117 173 I CA 1.459 62.817 61.300 0.097 0.000 1.404 173 I CB -0.418 37.630 38.000 0.080 0.000 1.071 173 I HN 0.218 nan 8.210 nan 0.000 0.419 174 R N 0.547 121.072 120.500 0.041 0.000 2.073 174 R HA -0.119 4.216 4.340 -0.009 0.000 0.234 174 R C 2.473 178.802 176.300 0.048 0.000 1.134 174 R CA 1.307 57.425 56.100 0.030 0.000 0.952 174 R CB -0.298 30.005 30.300 0.004 0.000 0.850 174 R HN 0.315 nan 8.270 nan 0.000 0.433 175 R N 0.362 120.886 120.500 0.041 0.000 2.081 175 R HA -0.131 4.203 4.340 -0.009 0.000 0.235 175 R C 2.309 178.641 176.300 0.052 0.000 1.131 175 R CA 1.116 57.238 56.100 0.038 0.000 0.960 175 R CB -0.453 29.862 30.300 0.024 0.000 0.856 175 R HN 0.118 nan 8.270 nan 0.000 0.436 176 L N 0.715 121.986 121.223 0.081 0.000 2.046 176 L HA -0.119 4.215 4.340 -0.009 0.000 0.208 176 L C 2.214 179.131 176.870 0.079 0.000 1.077 176 L CA 2.001 56.885 54.840 0.073 0.000 0.747 176 L CB -0.548 41.587 42.059 0.128 0.000 0.896 176 L HN 0.125 nan 8.230 nan 0.000 0.432 177 A N -0.690 122.196 122.820 0.109 0.000 1.969 177 A HA -0.026 4.288 4.320 -0.009 0.000 0.218 177 A C 2.398 180.124 177.584 0.236 0.000 1.169 177 A CA 1.532 53.656 52.037 0.144 0.000 0.635 177 A CB -1.010 18.056 19.000 0.110 0.000 0.810 177 A HN 0.567 nan 8.150 nan 0.000 0.445 178 A N -0.601 122.305 122.820 0.142 0.000 1.968 178 A HA -0.060 4.254 4.320 -0.009 0.000 0.217 178 A C 2.229 179.861 177.584 0.079 0.000 1.169 178 A CA 1.371 53.472 52.037 0.107 0.000 0.638 178 A CB -0.385 18.651 19.000 0.060 0.000 0.812 178 A HN 0.512 nan 8.150 nan 0.000 0.446 179 R N -0.362 120.175 120.500 0.063 0.000 2.127 179 R HA 0.007 4.341 4.340 -0.009 0.000 0.217 179 R C -0.164 176.163 176.300 0.045 0.000 1.074 179 R CA 0.450 56.567 56.100 0.028 0.000 0.991 179 R CB 0.085 30.381 30.300 -0.007 0.000 0.895 179 R HN 0.297 nan 8.270 nan 0.000 0.450 180 R N 1.538 122.094 120.500 0.093 0.000 2.352 180 R HA 0.379 4.713 4.340 -0.009 0.000 0.304 180 R C -2.689 173.759 176.300 0.247 0.000 1.104 180 R CA -2.094 54.077 56.100 0.118 0.000 0.991 180 R CB 1.552 31.896 30.300 0.073 0.000 1.140 180 R HN 0.089 nan 8.270 nan 0.000 0.540 181 P HA 0.151 nan 4.420 nan 0.000 0.279 181 P C 0.634 178.014 177.300 0.133 0.000 1.239 181 P CA 0.360 63.502 63.100 0.070 0.000 0.789 181 P CB 0.954 32.656 31.700 0.003 0.000 0.933 182 G N 1.372 110.272 108.800 0.166 0.000 2.132 182 G HA2 -0.208 3.746 3.960 -0.009 0.000 0.228 182 G HA3 -0.208 3.746 3.960 -0.009 0.000 0.228 182 G C -0.150 174.993 174.900 0.405 0.000 1.000 182 G CA -0.496 44.798 45.100 0.324 0.000 0.693 182 G HN 0.399 nan 8.290 nan 0.000 0.515 183 L N -0.043 121.443 121.223 0.440 0.000 2.418 183 L HA 0.568 4.902 4.340 -0.009 0.000 0.265 183 L C 0.853 177.708 176.870 -0.025 0.000 1.143 183 L CA -0.875 54.013 54.840 0.080 0.000 0.809 183 L CB 1.352 43.242 42.059 -0.281 0.000 1.124 183 L HN -0.042 nan 8.230 nan 0.000 0.456 184 V N 2.233 122.047 119.914 -0.166 0.000 2.427 184 V HA 0.364 4.478 4.120 -0.009 0.000 0.286 184 V C -0.476 175.426 176.094 -0.321 0.000 1.034 184 V CA -0.320 61.866 62.300 -0.189 0.000 0.893 184 V CB 1.436 33.208 31.823 -0.086 0.000 0.982 184 V HN 0.342 nan 8.190 nan 0.000 0.452 185 F N 4.303 124.158 119.950 -0.159 0.000 2.482 185 F HA 0.629 5.157 4.527 0.003 0.000 0.331 185 F C 0.263 175.940 175.800 -0.204 0.000 1.115 185 F CA -0.555 57.349 58.000 -0.161 0.000 0.955 185 F CB 1.918 40.827 39.000 -0.153 0.000 1.136 185 F HN 0.237 nan 8.300 nan 0.000 0.452 186 M N 5.526 125.064 119.600 -0.103 0.000 2.044 186 M HA 0.398 4.872 4.480 -0.009 0.000 0.333 186 M C -1.276 174.796 176.300 -0.379 0.000 1.004 186 M CA -0.281 54.865 55.300 -0.257 0.000 0.954 186 M CB 1.163 33.503 32.600 -0.434 0.000 1.468 186 M HN 0.377 nan 8.290 nan 0.000 0.414 187 L N 4.206 125.385 121.223 -0.073 0.000 2.283 187 L HA 0.410 4.744 4.340 -0.009 0.000 0.281 187 L C -1.223 175.845 176.870 0.330 0.000 1.033 187 L CA -0.540 54.326 54.840 0.044 0.000 0.848 187 L CB 0.444 42.547 42.059 0.072 0.000 1.226 187 L HN 0.605 nan 8.230 nan 0.000 0.429 188 W N 3.358 124.819 121.300 0.269 0.000 2.314 188 W HA 0.650 5.306 4.660 -0.007 0.000 0.310 188 W C 0.740 177.396 176.519 0.228 0.000 1.075 188 W CA -0.798 56.722 57.345 0.293 0.000 1.253 188 W CB 1.042 30.691 29.460 0.315 0.000 1.238 188 W HN 0.665 nan 8.180 nan 0.000 0.440 189 G N 1.431 110.470 108.800 0.398 0.000 2.707 189 G HA2 -0.234 3.720 3.960 -0.009 0.000 0.686 189 G HA3 -0.234 3.720 3.960 -0.009 0.000 0.686 189 G C 0.637 175.654 174.900 0.195 0.000 1.315 189 G CA -0.352 44.901 45.100 0.255 0.000 0.832 189 G HN 0.371 nan 8.290 nan 0.000 0.573 190 T N 0.028 114.670 114.554 0.146 0.000 2.652 190 T HA -0.213 4.132 4.350 -0.009 0.000 0.267 190 T C 1.902 176.667 174.700 0.109 0.000 1.039 190 T CA 2.583 64.749 62.100 0.109 0.000 1.153 190 T CB -0.463 68.461 68.868 0.093 0.000 0.863 190 T HN 0.880 nan 8.240 nan 0.000 0.428 191 H N 1.382 120.491 119.070 0.064 0.000 2.319 191 H HA -0.006 4.547 4.556 -0.005 0.000 0.299 191 H C 2.252 177.608 175.328 0.047 0.000 1.092 191 H CA 1.850 57.927 56.048 0.049 0.000 1.302 191 H CB -0.567 29.222 29.762 0.044 0.000 1.373 191 H HN 0.313 nan 8.280 nan 0.000 0.497 192 A N 0.359 123.244 122.820 0.107 0.000 1.883 192 A HA -0.254 4.061 4.320 -0.009 0.000 0.217 192 A C 2.307 179.873 177.584 -0.030 0.000 1.186 192 A CA 1.947 54.011 52.037 0.045 0.000 0.624 192 A CB -0.683 18.407 19.000 0.150 0.000 0.822 192 A HN 0.687 nan 8.150 nan 0.000 0.444 193 Q N -0.640 119.170 119.800 0.016 0.000 2.170 193 Q HA -0.142 4.193 4.340 -0.009 0.000 0.203 193 Q C 1.554 177.516 176.000 -0.062 0.000 0.976 193 Q CA 1.387 57.185 55.803 -0.008 0.000 0.858 193 Q CB -0.144 28.617 28.738 0.038 0.000 0.907 193 Q HN 0.624 nan 8.270 nan 0.000 0.433 194 N N -0.100 118.545 118.700 -0.092 0.000 2.376 194 N HA -0.006 4.728 4.740 -0.009 0.000 0.177 194 N C 1.248 176.665 175.510 -0.155 0.000 1.024 194 N CA 1.036 54.020 53.050 -0.110 0.000 0.893 194 N CB -0.015 38.413 38.487 -0.099 0.000 0.980 194 N HN 0.210 nan 8.380 nan 0.000 0.439 195 A N -0.159 122.524 122.820 -0.229 0.000 1.975 195 A HA 0.189 4.503 4.320 -0.009 0.000 0.215 195 A C 0.370 177.870 177.584 -0.140 0.000 1.170 195 A CA 0.679 52.592 52.037 -0.206 0.000 0.656 195 A CB 0.137 18.962 19.000 -0.292 0.000 0.821 195 A HN 0.101 nan 8.150 nan 0.000 0.449 196 I N -0.454 120.027 120.570 -0.149 0.000 2.447 196 I HA 0.381 4.545 4.170 -0.009 0.000 0.287 196 I C -0.335 175.647 176.117 -0.226 0.000 1.023 196 I CA -0.182 61.007 61.300 -0.185 0.000 1.083 196 I CB 2.029 39.917 38.000 -0.187 0.000 1.245 196 I HN 0.066 nan 8.210 nan 0.000 0.434 197 R N 5.394 125.757 120.500 -0.228 0.000 2.629 197 R HA 0.443 4.778 4.340 -0.009 0.000 0.277 197 R C -2.445 173.714 176.300 -0.235 0.000 1.637 197 R CA -1.436 54.542 56.100 -0.204 0.000 1.663 197 R CB 0.356 30.582 30.300 -0.123 0.000 1.228 197 R HN 0.334 nan 8.270 nan 0.000 0.632 198 P HA -0.046 nan 4.420 nan 0.000 0.269 198 P C -0.487 176.754 177.300 -0.098 0.000 1.209 198 P CA -0.319 62.570 63.100 -0.352 0.000 0.776 198 P CB 0.607 31.787 31.700 -0.867 0.000 0.876 199 D N 3.718 124.144 120.400 0.043 0.000 2.389 199 D HA -0.021 4.613 4.640 -0.009 0.000 0.263 199 D C -1.197 175.128 176.300 0.042 0.000 1.255 199 D CA -1.636 52.383 54.000 0.031 0.000 0.914 199 D CB 0.575 41.392 40.800 0.028 0.000 1.116 199 D HN 0.207 nan 8.370 nan 0.000 0.502 200 P HA -0.109 nan 4.420 nan 0.000 0.228 200 P C 0.914 178.219 177.300 0.008 0.000 1.151 200 P CA 0.693 63.797 63.100 0.006 0.000 0.770 200 P CB 0.396 32.089 31.700 -0.011 0.000 0.786 201 R N -0.763 119.735 120.500 -0.003 0.000 2.210 201 R HA 0.096 4.431 4.340 -0.009 0.000 0.203 201 R C 2.015 178.301 176.300 -0.024 0.000 1.010 201 R CA 0.422 56.520 56.100 -0.003 0.000 1.008 201 R CB -0.103 30.192 30.300 -0.009 0.000 0.923 201 R HN 0.107 nan 8.270 nan 0.000 0.469 202 V N -0.132 119.726 119.914 -0.094 0.000 2.949 202 V HA 0.028 4.142 4.120 -0.009 0.000 0.245 202 V C 0.563 176.443 176.094 -0.356 0.000 1.086 202 V CA 0.902 63.047 62.300 -0.258 0.000 1.097 202 V CB -0.096 31.474 31.823 -0.421 0.000 0.762 202 V HN 0.235 nan 8.190 nan 0.000 0.470 203 H N -1.660 117.474 119.070 0.107 0.000 2.834 203 H HA 0.394 4.939 4.556 -0.017 0.000 0.369 203 H C -0.775 174.509 175.328 -0.074 0.000 1.174 203 H CA -0.788 55.324 56.048 0.107 0.000 1.165 203 H CB 1.726 31.656 29.762 0.279 0.000 1.820 203 H HN 0.186 nan 8.280 nan 0.000 0.558 204 C N 2.777 121.936 119.300 -0.236 0.000 2.281 204 C HA 0.437 4.892 4.460 -0.009 0.000 0.336 204 C C -0.091 174.804 174.990 -0.158 0.000 1.217 204 C CA -0.325 58.377 59.018 -0.527 0.000 1.730 204 C CB -1.659 25.248 27.740 -1.388 0.000 2.338 204 C HN 0.426 nan 8.230 nan 0.000 0.521 205 V N 8.691 128.556 119.914 -0.082 0.000 2.328 205 V HA 0.379 4.494 4.120 -0.009 0.000 0.278 205 V C 0.027 176.071 176.094 -0.084 0.000 1.021 205 V CA -0.182 62.102 62.300 -0.026 0.000 0.838 205 V CB 1.044 32.843 31.823 -0.040 0.000 0.999 205 V HN 0.746 nan 8.190 nan 0.000 0.447 206 L N 5.786 126.926 121.223 -0.138 0.000 2.296 206 L HA 0.614 4.948 4.340 -0.009 0.000 0.286 206 L C 0.005 176.886 176.870 0.019 0.000 1.023 206 L CA -0.515 54.152 54.840 -0.288 0.000 0.812 206 L CB 1.508 43.039 42.059 -0.879 0.000 1.223 206 L HN 0.518 nan 8.230 nan 0.000 0.421 207 K N 2.925 123.479 120.400 0.257 0.000 2.259 207 K HA 0.733 5.047 4.320 -0.009 0.000 0.249 207 K C -1.364 175.631 176.600 0.659 0.000 0.942 207 K CA -0.647 55.900 56.287 0.433 0.000 0.816 207 K CB 2.700 35.326 32.500 0.210 0.000 1.155 207 K HN 0.230 nan 8.250 nan 0.000 0.428 208 F N -0.270 119.910 119.950 0.384 0.000 2.779 208 F HA 0.207 4.727 4.527 -0.012 0.000 0.316 208 F C -0.460 175.435 175.800 0.159 0.000 1.164 208 F CA -0.515 57.554 58.000 0.114 0.000 0.924 208 F CB 1.485 40.307 39.000 -0.296 0.000 1.348 208 F HN 0.634 nan 8.300 nan 0.000 0.467 209 S N 1.498 117.036 115.700 -0.271 0.000 2.617 209 S HA 0.231 4.695 4.470 -0.009 0.000 0.259 209 S C -0.190 174.586 174.600 0.292 0.000 1.301 209 S CA -0.757 57.427 58.200 -0.027 0.000 0.984 209 S CB 0.369 63.459 63.200 -0.184 0.000 0.954 209 S HN 0.616 nan 8.310 nan 0.000 0.572 210 N N 2.110 120.942 118.700 0.222 0.000 2.513 210 N HA 0.197 4.931 4.740 -0.009 0.000 0.268 210 N C -1.517 174.039 175.510 0.077 0.000 1.180 210 N CA -1.837 51.340 53.050 0.213 0.000 0.948 210 N CB 0.997 39.580 38.487 0.160 0.000 1.083 210 N HN 0.411 nan 8.380 nan 0.000 0.455 211 P HA -0.047 nan 4.420 nan 0.000 0.241 211 P C 0.391 177.577 177.300 -0.190 0.000 1.191 211 P CA 0.181 62.854 63.100 -0.712 0.000 0.771 211 P CB 0.177 30.999 31.700 -1.464 0.000 0.929 212 S N 2.518 118.209 115.700 -0.015 0.000 2.558 212 S HA 0.020 4.484 4.470 -0.009 0.000 0.291 212 S C -0.857 173.764 174.600 0.035 0.000 1.306 212 S CA -0.764 57.463 58.200 0.045 0.000 1.056 212 S CB 0.050 63.293 63.200 0.071 0.000 0.836 212 S HN 0.052 nan 8.310 nan 0.000 0.504 213 P HA -0.047 nan 4.420 nan 0.000 0.226 213 P C 1.139 178.461 177.300 0.038 0.000 1.153 213 P CA 0.550 63.673 63.100 0.038 0.000 0.777 213 P CB 0.025 31.749 31.700 0.041 0.000 0.794 214 L N -0.316 120.932 121.223 0.040 0.000 2.376 214 L HA 0.041 4.375 4.340 -0.009 0.000 0.219 214 L C 1.573 178.464 176.870 0.035 0.000 1.133 214 L CA 0.936 55.798 54.840 0.036 0.000 0.816 214 L CB -1.424 40.656 42.059 0.035 0.000 0.933 214 L HN -0.055 nan 8.230 nan 0.000 0.449 215 S N -0.247 115.479 115.700 0.043 0.000 2.549 215 S HA 0.035 4.499 4.470 -0.009 0.000 0.283 215 S C 1.215 175.836 174.600 0.035 0.000 1.320 215 S CA -0.191 58.035 58.200 0.043 0.000 1.058 215 S CB 0.483 63.721 63.200 0.063 0.000 0.882 215 S HN 0.258 nan 8.310 nan 0.000 0.498 216 K N 2.720 123.134 120.400 0.022 0.000 2.374 216 K HA 0.188 4.502 4.320 -0.009 0.000 0.196 216 K C -0.437 176.171 176.600 0.012 0.000 1.023 216 K CA 0.032 56.329 56.287 0.016 0.000 1.103 216 K CB 0.525 33.030 32.500 0.009 0.000 0.848 216 K HN 0.415 nan 8.250 nan 0.000 0.528 217 V N 3.745 123.665 119.914 0.010 0.000 2.406 217 V HA 0.152 4.267 4.120 -0.009 0.000 0.272 217 V C -2.313 173.808 176.094 0.044 0.000 1.043 217 V CA -2.116 60.180 62.300 -0.007 0.000 0.915 217 V CB 0.780 32.564 31.823 -0.066 0.000 0.988 217 V HN 0.036 nan 8.190 nan 0.000 0.466 218 P HA 0.043 nan 4.420 nan 0.000 0.263 218 P C 0.145 177.549 177.300 0.174 0.000 1.195 218 P CA 0.098 63.251 63.100 0.088 0.000 0.762 218 P CB 0.296 32.023 31.700 0.047 0.000 0.799 219 F N 3.055 123.028 119.950 0.038 0.000 2.664 219 F HA 0.165 4.686 4.527 -0.011 0.000 0.296 219 F C 2.045 177.785 175.800 -0.101 0.000 1.125 219 F CA 1.024 59.037 58.000 0.022 0.000 1.444 219 F CB -0.296 38.639 39.000 -0.109 0.000 1.114 219 F HN 0.378 nan 8.300 nan 0.000 0.576 220 G N -0.570 108.227 108.800 -0.005 0.000 2.479 220 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.220 220 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.220 220 G C 1.496 176.268 174.900 -0.213 0.000 1.115 220 G CA 1.399 46.446 45.100 -0.088 0.000 0.757 220 G HN 0.435 nan 8.290 nan 0.000 0.560 221 T N -3.026 111.389 114.554 -0.231 0.000 3.107 221 T HA 0.148 4.492 4.350 -0.009 0.000 0.249 221 T C 1.090 175.488 174.700 -0.502 0.000 1.096 221 T CA -0.191 61.770 62.100 -0.230 0.000 1.012 221 T CB -0.680 68.153 68.868 -0.057 0.000 0.977 221 T HN 0.120 nan 8.240 nan 0.000 0.527 222 C N 2.656 121.340 119.300 -1.027 0.000 2.633 222 C HA 0.200 4.654 4.460 -0.009 0.000 0.415 222 C C 1.344 175.792 174.990 -0.903 0.000 1.393 222 C CA -0.084 57.924 59.018 -1.684 0.000 1.700 222 C CB -0.738 25.492 27.740 -2.517 0.000 2.541 222 C HN 0.651 nan 8.230 nan 0.000 0.603 223 Q N 2.882 122.263 119.800 -0.700 0.000 2.172 223 Q HA 0.086 4.420 4.340 -0.009 0.000 0.217 223 Q C 1.216 177.021 176.000 -0.326 0.000 0.832 223 Q CA -0.122 55.453 55.803 -0.380 0.000 1.010 223 Q CB 0.131 28.734 28.738 -0.226 0.000 1.133 223 Q HN 0.891 nan 8.270 nan 0.000 0.489 224 H N -0.332 118.311 119.070 -0.712 0.000 2.390 224 H HA -0.183 4.369 4.556 -0.007 0.000 0.298 224 H C 1.194 176.113 175.328 -0.682 0.000 1.106 224 H CA 1.288 56.947 56.048 -0.647 0.000 1.297 224 H CB 0.058 29.440 29.762 -0.634 0.000 1.375 224 H HN 0.282 nan 8.280 nan 0.000 0.509 225 F N 0.492 120.244 119.950 -0.330 0.000 2.161 225 F HA -0.179 4.344 4.527 -0.006 0.000 0.300 225 F C 2.351 178.108 175.800 -0.072 0.000 1.089 225 F CA 0.813 58.422 58.000 -0.653 0.000 1.282 225 F CB -0.642 37.662 39.000 -1.160 0.000 1.010 225 F HN 0.054 nan 8.300 nan 0.000 0.485 226 L N -0.957 120.297 121.223 0.052 0.000 2.095 226 L HA -0.104 4.230 4.340 -0.009 0.000 0.204 226 L C 2.383 179.307 176.870 0.090 0.000 1.080 226 L CA 0.393 55.300 54.840 0.112 0.000 0.759 226 L CB -0.670 41.362 42.059 -0.044 0.000 0.914 226 L HN -0.079 nan 8.230 nan 0.000 0.439 227 V N 0.186 120.104 119.914 0.007 0.000 2.343 227 V HA -0.311 3.804 4.120 -0.009 0.000 0.247 227 V C 2.762 178.896 176.094 0.067 0.000 1.051 227 V CA 1.813 64.123 62.300 0.017 0.000 1.036 227 V CB -0.934 30.865 31.823 -0.040 0.000 0.654 227 V HN 0.478 nan 8.190 nan 0.000 0.451 228 A N 0.512 123.367 122.820 0.058 0.000 1.883 228 A HA -0.263 4.051 4.320 -0.009 0.000 0.217 228 A C 2.076 179.806 177.584 0.243 0.000 1.186 228 A CA 2.254 54.374 52.037 0.139 0.000 0.624 228 A CB -0.737 18.377 19.000 0.190 0.000 0.822 228 A HN 0.584 nan 8.150 nan 0.000 0.444 229 N N -0.326 118.543 118.700 0.281 0.000 2.166 229 N HA -0.120 4.614 4.740 -0.009 0.000 0.186 229 N C 1.830 177.443 175.510 0.171 0.000 1.019 229 N CA 1.341 54.536 53.050 0.242 0.000 0.856 229 N CB -0.443 38.218 38.487 0.290 0.000 0.993 229 N HN 0.533 nan 8.380 nan 0.000 0.426 230 R N -0.385 120.210 120.500 0.159 0.000 2.073 230 R HA -0.151 4.183 4.340 -0.009 0.000 0.234 230 R C 2.066 178.440 176.300 0.123 0.000 1.134 230 R CA 1.225 57.394 56.100 0.116 0.000 0.952 230 R CB -0.528 29.831 30.300 0.099 0.000 0.850 230 R HN 0.321 nan 8.270 nan 0.000 0.433 231 Y N 1.681 122.005 120.300 0.041 0.000 2.097 231 Y HA -0.238 4.305 4.550 -0.012 0.000 0.282 231 Y C 1.990 177.910 175.900 0.033 0.000 1.152 231 Y CA 1.613 59.731 58.100 0.032 0.000 1.136 231 Y CB -0.362 38.115 38.460 0.029 0.000 0.975 231 Y HN -0.049 nan 8.280 nan 0.000 0.498 232 L N 0.205 121.518 121.223 0.151 0.000 2.043 232 L HA -0.280 4.054 4.340 -0.009 0.000 0.212 232 L C 2.430 179.257 176.870 -0.072 0.000 1.075 232 L CA 1.984 56.843 54.840 0.032 0.000 0.752 232 L CB -0.666 41.456 42.059 0.105 0.000 0.891 232 L HN 0.350 nan 8.230 nan 0.000 0.432 233 E N -0.410 119.773 120.200 -0.027 0.000 2.110 233 E HA -0.220 4.125 4.350 -0.009 0.000 0.193 233 E C 2.085 178.634 176.600 -0.085 0.000 0.988 233 E CA 1.857 58.235 56.400 -0.037 0.000 0.804 233 E CB -0.251 29.449 29.700 0.000 0.000 0.745 233 E HN 0.639 nan 8.360 nan 0.000 0.458 234 T N -0.995 113.477 114.554 -0.136 0.000 3.007 234 T HA -0.038 4.306 4.350 -0.009 0.000 0.270 234 T C 1.700 176.271 174.700 -0.215 0.000 1.107 234 T CA 0.624 62.627 62.100 -0.162 0.000 1.118 234 T CB 0.054 68.818 68.868 -0.172 0.000 0.889 234 T HN -0.125 nan 8.240 nan 0.000 0.506 235 R N 0.699 121.033 120.500 -0.276 0.000 2.468 235 R HA 0.422 4.756 4.340 -0.009 0.000 0.280 235 R C 0.737 176.964 176.300 -0.121 0.000 0.963 235 R CA -0.010 55.952 56.100 -0.230 0.000 1.083 235 R CB -0.411 29.700 30.300 -0.316 0.000 1.200 235 R HN 0.382 nan 8.270 nan 0.000 0.541 236 S N -0.135 115.508 115.700 -0.094 0.000 3.641 236 S HA -0.195 4.270 4.470 -0.009 0.000 0.346 236 S C 0.146 174.721 174.600 -0.043 0.000 1.074 236 S CA 0.660 58.826 58.200 -0.056 0.000 1.026 236 S CB -1.673 61.500 63.200 -0.046 0.000 0.908 236 S HN 0.321 nan 8.310 nan 0.000 0.479 237 I N 1.179 121.722 120.570 -0.044 0.000 2.441 237 I HA 0.375 4.540 4.170 -0.009 0.000 0.295 237 I C 0.720 176.828 176.117 -0.015 0.000 0.994 237 I CA -0.423 60.864 61.300 -0.023 0.000 1.144 237 I CB 1.822 39.817 38.000 -0.008 0.000 1.314 237 I HN 0.255 nan 8.210 nan 0.000 0.445 238 S N 7.573 123.263 115.700 -0.017 0.000 2.558 238 S HA 0.204 4.668 4.470 -0.009 0.000 0.288 238 S C -2.071 172.514 174.600 -0.025 0.000 1.318 238 S CA -0.916 57.271 58.200 -0.021 0.000 1.056 238 S CB 0.387 63.569 63.200 -0.029 0.000 0.853 238 S HN 0.382 nan 8.310 nan 0.000 0.505 239 P HA 0.269 nan 4.420 nan 0.000 0.274 239 P C -0.627 176.597 177.300 -0.127 0.000 1.246 239 P CA -0.628 62.460 63.100 -0.020 0.000 0.795 239 P CB 0.375 32.090 31.700 0.024 0.000 1.006 240 I N 1.376 121.802 120.570 -0.241 0.000 2.396 240 I HA 0.159 4.324 4.170 -0.009 0.000 0.292 240 I C 0.751 176.456 176.117 -0.686 0.000 0.999 240 I CA -0.267 60.670 61.300 -0.605 0.000 1.310 240 I CB 0.270 37.510 38.000 -1.267 0.000 1.404 240 I HN 0.340 nan 8.210 nan 0.000 0.496 241 D N 5.703 125.771 120.400 -0.554 0.000 2.380 241 D HA 0.065 4.700 4.640 -0.009 0.000 0.230 241 D C 0.361 176.360 176.300 -0.502 0.000 1.154 241 D CA -0.285 53.472 54.000 -0.404 0.000 0.859 241 D CB 0.474 41.149 40.800 -0.208 0.000 1.045 241 D HN 0.392 nan 8.370 nan 0.000 0.495 242 W N 2.482 123.568 121.300 -0.357 0.000 3.077 242 W HA -0.018 4.635 4.660 -0.012 0.000 0.245 242 W C 1.428 178.005 176.519 0.097 0.000 1.316 242 W CA -0.398 56.762 57.345 -0.309 0.000 1.537 242 W CB -0.091 29.111 29.460 -0.430 0.000 1.131 242 W HN 0.299 nan 8.180 nan 0.000 0.695 243 S N 0.411 116.197 115.700 0.145 0.000 2.573 243 S HA 0.423 4.888 4.470 -0.009 0.000 0.277 243 S C -0.289 174.456 174.600 0.242 0.000 1.346 243 S CA -0.576 57.719 58.200 0.160 0.000 1.034 243 S CB 1.771 64.998 63.200 0.045 0.000 0.879 243 S HN 0.047 nan 8.310 nan 0.000 0.528 244 V N 0.000 119.976 119.914 0.104 0.000 2.409 244 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 244 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 244 V CB 0.000 31.692 31.823 -0.218 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556