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 2byr_1_J DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SPMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.367 176.300 0.112 0.000 2.045 -3 D CA 0.000 54.014 54.000 0.023 0.000 0.868 -3 D CB 0.000 40.830 40.800 0.049 0.000 0.688 -2 D N 1.334 121.808 120.400 0.123 0.000 2.218 -2 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 -2 D C 1.490 177.856 176.300 0.110 0.000 0.976 -2 D CA 0.931 55.017 54.000 0.143 0.000 0.853 -2 D CB 0.270 41.114 40.800 0.074 0.000 0.939 -2 D HN 0.352 nan 8.370 nan 0.000 0.481 -1 K N -0.055 120.378 120.400 0.055 0.000 2.314 -1 K HA 0.036 4.355 4.320 -0.000 0.000 0.198 -1 K C 1.938 178.538 176.600 -0.001 0.000 1.045 -1 K CA -0.161 56.143 56.287 0.029 0.000 0.988 -1 K CB 0.297 32.807 32.500 0.017 0.000 0.783 -1 K HN -0.013 nan 8.250 nan 0.000 0.484 0 L N 0.932 122.127 121.223 -0.046 0.000 2.093 0 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 0 L C 1.795 178.583 176.870 -0.136 0.000 1.085 0 L CA 1.946 56.713 54.840 -0.122 0.000 0.755 0 L CB -0.349 41.585 42.059 -0.209 0.000 0.904 0 L HN 0.167 nan 8.230 nan 0.000 0.435 1 H N -1.468 117.597 119.070 -0.008 0.000 2.395 1 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 1 H C 2.452 177.776 175.328 -0.007 0.000 1.070 1 H CA 1.452 57.494 56.048 -0.010 0.000 1.356 1 H CB -0.030 29.726 29.762 -0.010 0.000 1.401 1 H HN 0.535 nan 8.280 nan 0.000 0.524 2 S N 0.658 116.425 115.700 0.113 0.000 2.356 2 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 2 S C 1.984 176.603 174.600 0.033 0.000 1.032 2 S CA 1.382 59.622 58.200 0.068 0.000 1.005 2 S CB -0.266 62.967 63.200 0.055 0.000 0.867 2 S HN 0.476 nan 8.310 nan 0.000 0.449 3 Q N 1.264 121.072 119.800 0.013 0.000 2.061 3 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 3 Q C 2.689 178.677 176.000 -0.020 0.000 0.984 3 Q CA 1.628 57.424 55.803 -0.011 0.000 0.846 3 Q CB -0.635 28.090 28.738 -0.022 0.000 0.902 3 Q HN 0.789 nan 8.270 nan 0.000 0.421 4 A N 1.411 124.225 122.820 -0.009 0.000 1.902 4 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 4 A C 1.773 179.360 177.584 0.004 0.000 1.181 4 A CA 1.611 53.645 52.037 -0.005 0.000 0.623 4 A CB -0.539 18.468 19.000 0.012 0.000 0.818 4 A HN 0.320 nan 8.150 nan 0.000 0.443 5 N N -0.325 118.393 118.700 0.030 0.000 2.166 5 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 5 N C 1.604 177.107 175.510 -0.010 0.000 1.019 5 N CA 1.502 54.582 53.050 0.049 0.000 0.856 5 N CB -0.470 38.064 38.487 0.077 0.000 0.993 5 N HN 0.436 nan 8.380 nan 0.000 0.426 6 L N 1.102 122.280 121.223 -0.075 0.000 2.044 6 L HA 0.056 4.395 4.340 -0.000 0.000 0.205 6 L C 2.184 178.899 176.870 -0.259 0.000 1.075 6 L CA 1.295 56.014 54.840 -0.202 0.000 0.747 6 L CB -0.582 41.395 42.059 -0.136 0.000 0.903 6 L HN 0.048 nan 8.230 nan 0.000 0.435 7 M N -0.987 118.521 119.600 -0.153 0.000 2.106 7 M HA -0.239 4.241 4.480 -0.000 0.000 0.259 7 M C 2.441 178.646 176.300 -0.159 0.000 1.068 7 M CA 1.767 56.982 55.300 -0.141 0.000 1.100 7 M CB -0.489 32.064 32.600 -0.078 0.000 1.351 7 M HN 0.225 nan 8.290 nan 0.000 0.404 8 R N 0.568 120.999 120.500 -0.114 0.000 2.075 8 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 8 R C 2.187 178.403 176.300 -0.140 0.000 1.126 8 R CA 1.317 57.374 56.100 -0.072 0.000 0.963 8 R CB -0.429 29.879 30.300 0.014 0.000 0.858 8 R HN 0.283 nan 8.270 nan 0.000 0.435 9 L N 1.850 122.908 121.223 -0.276 0.000 1.989 9 L HA -0.183 4.156 4.340 -0.000 0.000 0.211 9 L C 1.886 178.275 176.870 -0.801 0.000 1.071 9 L CA 1.955 56.359 54.840 -0.727 0.000 0.749 9 L CB -0.455 40.892 42.059 -1.188 0.000 0.890 9 L HN 0.035 nan 8.230 nan 0.000 0.431 10 K N -1.113 118.805 120.400 -0.804 0.000 2.097 10 K HA -0.154 4.165 4.320 -0.000 0.000 0.206 10 K C 2.349 178.614 176.600 -0.559 0.000 1.049 10 K CA 1.430 57.201 56.287 -0.861 0.000 0.933 10 K CB -0.328 31.849 32.500 -0.538 0.000 0.717 10 K HN 0.408 nan 8.250 nan 0.000 0.442 11 S N 1.112 116.620 115.700 -0.320 0.000 2.368 11 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 11 S C 1.408 175.908 174.600 -0.168 0.000 1.029 11 S CA 1.445 59.544 58.200 -0.168 0.000 0.988 11 S CB -0.210 62.931 63.200 -0.099 0.000 0.838 11 S HN 0.191 nan 8.310 nan 0.000 0.462 12 D N 1.259 121.538 120.400 -0.202 0.000 2.123 12 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 12 D C 1.931 178.125 176.300 -0.176 0.000 0.992 12 D CA 1.025 54.942 54.000 -0.138 0.000 0.833 12 D CB -0.337 40.411 40.800 -0.087 0.000 0.954 12 D HN 0.389 nan 8.370 nan 0.000 0.455 13 L N -0.969 120.025 121.223 -0.382 0.000 2.049 13 L HA -0.015 4.325 4.340 -0.000 0.000 0.203 13 L C 2.055 178.835 176.870 -0.150 0.000 1.074 13 L CA 0.880 55.492 54.840 -0.379 0.000 0.749 13 L CB -0.261 41.339 42.059 -0.765 0.000 0.907 13 L HN 0.003 nan 8.230 nan 0.000 0.439 14 F N -2.001 117.944 119.950 -0.008 0.000 2.746 14 F HA 0.116 4.643 4.527 -0.001 0.000 0.297 14 F C 2.040 177.852 175.800 0.021 0.000 1.113 14 F CA -0.296 57.719 58.000 0.026 0.000 1.367 14 F CB 0.141 39.154 39.000 0.022 0.000 1.111 14 F HN 0.078 nan 8.300 nan 0.000 0.590 15 N N 0.255 119.029 118.700 0.123 0.000 2.612 15 N HA 0.139 4.879 4.740 -0.000 0.000 0.224 15 N C 0.590 176.131 175.510 0.052 0.000 1.051 15 N CA 0.431 53.531 53.050 0.083 0.000 0.889 15 N CB 0.404 38.920 38.487 0.048 0.000 1.449 15 N HN 0.071 nan 8.380 nan 0.000 0.442 16 R N 0.386 120.902 120.500 0.026 0.000 3.335 16 R HA 0.444 4.784 4.340 -0.000 0.000 0.337 16 R C -0.854 175.465 176.300 0.032 0.000 1.283 16 R CA -0.028 56.086 56.100 0.024 0.000 1.246 16 R CB 0.615 30.921 30.300 0.010 0.000 1.464 16 R HN -0.107 nan 8.270 nan 0.000 0.607 17 S N 0.948 116.681 115.700 0.054 0.000 2.556 17 S HA 0.284 4.754 4.470 -0.000 0.000 0.280 17 S C -2.679 171.978 174.600 0.095 0.000 1.141 17 S CA -1.061 57.179 58.200 0.068 0.000 0.883 17 S CB 1.806 65.045 63.200 0.065 0.000 1.103 17 S HN 0.187 nan 8.310 nan 0.000 0.453 18 P HA 0.182 nan 4.420 nan 0.000 0.266 18 P C -0.663 176.720 177.300 0.138 0.000 1.195 18 P CA -0.319 62.840 63.100 0.099 0.000 0.768 18 P CB 0.209 31.958 31.700 0.082 0.000 0.838 19 M N 3.434 123.114 119.600 0.133 0.000 2.246 19 M HA 0.048 4.528 4.480 -0.000 0.000 0.350 19 M C -0.062 176.347 176.300 0.181 0.000 1.406 19 M CA -0.178 55.223 55.300 0.168 0.000 1.089 19 M CB -0.387 32.291 32.600 0.130 0.000 1.782 19 M HN 0.284 nan 8.290 nan 0.000 0.457 20 Y N 8.264 128.629 120.300 0.110 0.000 2.605 20 Y HA 0.218 4.768 4.550 -0.001 0.000 0.336 20 Y C -1.516 174.391 175.900 0.011 0.000 1.111 20 Y CA -1.679 56.447 58.100 0.044 0.000 1.422 20 Y CB 0.388 38.872 38.460 0.039 0.000 1.193 20 Y HN 0.583 nan 8.280 nan 0.000 0.526 21 P HA 0.232 nan 4.420 nan 0.000 0.249 21 P C 0.222 177.158 177.300 -0.606 0.000 1.229 21 P CA 1.052 63.913 63.100 -0.399 0.000 0.788 21 P CB 0.082 31.640 31.700 -0.236 0.000 1.072 22 G N 0.867 108.742 108.800 -1.543 0.000 2.655 22 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.680 22 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.680 22 G C -3.265 171.112 174.900 -0.873 0.000 1.302 22 G CA -0.888 43.415 45.100 -1.328 0.000 0.872 22 G HN 0.030 nan 8.290 nan 0.000 0.540 23 P HA 0.563 nan 4.420 nan 0.000 0.276 23 P C 0.262 177.476 177.300 -0.143 0.000 1.252 23 P CA 0.337 63.233 63.100 -0.341 0.000 0.802 23 P CB 1.243 32.683 31.700 -0.433 0.000 1.035 24 T N -3.619 110.896 114.554 -0.065 0.000 2.812 24 T HA 0.356 4.705 4.350 -0.000 0.000 0.294 24 T C 1.029 175.741 174.700 0.021 0.000 1.159 24 T CA -0.878 61.231 62.100 0.016 0.000 1.008 24 T CB 1.321 70.190 68.868 0.001 0.000 1.289 24 T HN 0.408 nan 8.240 nan 0.000 0.514 25 K N 0.429 120.854 120.400 0.042 0.000 2.103 25 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 25 K C 1.036 177.616 176.600 -0.034 0.000 1.048 25 K CA 1.900 58.196 56.287 0.015 0.000 0.930 25 K CB -0.455 32.054 32.500 0.016 0.000 0.716 25 K HN 0.555 nan 8.250 nan 0.000 0.444 26 D N 0.771 121.156 120.400 -0.025 0.000 2.277 26 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 26 D C 0.008 176.292 176.300 -0.027 0.000 0.962 26 D CA 1.011 54.992 54.000 -0.032 0.000 0.865 26 D CB 0.081 40.868 40.800 -0.021 0.000 0.939 26 D HN 0.279 nan 8.370 nan 0.000 0.510 27 D N 0.518 120.905 120.400 -0.021 0.000 2.513 27 D HA 0.152 4.792 4.640 -0.000 0.000 0.295 27 D C -2.608 173.676 176.300 -0.027 0.000 1.202 27 D CA -2.000 51.990 54.000 -0.017 0.000 0.849 27 D CB 1.133 41.930 40.800 -0.004 0.000 1.116 27 D HN -0.092 nan 8.370 nan 0.000 0.502 28 P HA 0.261 nan 4.420 nan 0.000 0.274 28 P C -0.702 176.583 177.300 -0.025 0.000 1.231 28 P CA -0.677 62.410 63.100 -0.022 0.000 0.790 28 P CB 1.610 33.311 31.700 0.003 0.000 0.951 29 L N 1.270 122.470 121.223 -0.037 0.000 2.385 29 L HA 0.438 4.778 4.340 -0.000 0.000 0.273 29 L C -0.510 176.373 176.870 0.023 0.000 0.990 29 L CA -0.128 54.700 54.840 -0.020 0.000 0.821 29 L CB 1.983 43.988 42.059 -0.090 0.000 1.279 29 L HN 0.244 nan 8.230 nan 0.000 0.412 30 T N 4.009 118.600 114.554 0.060 0.000 2.767 30 T HA 0.496 4.845 4.350 -0.000 0.000 0.288 30 T C -0.488 174.292 174.700 0.134 0.000 0.963 30 T CA -0.287 61.861 62.100 0.080 0.000 1.019 30 T CB 1.211 70.118 68.868 0.066 0.000 0.923 30 T HN 0.299 nan 8.240 nan 0.000 0.468 31 V N 4.264 124.256 119.914 0.130 0.000 2.417 31 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 31 V C 0.385 176.554 176.094 0.125 0.000 1.024 31 V CA -0.809 61.598 62.300 0.179 0.000 0.861 31 V CB 1.776 33.688 31.823 0.147 0.000 0.985 31 V HN 0.931 nan 8.190 nan 0.000 0.436 32 T N 6.384 121.013 114.554 0.125 0.000 2.799 32 T HA 0.650 5.000 4.350 -0.000 0.000 0.286 32 T C -0.588 174.122 174.700 0.017 0.000 0.973 32 T CA -0.268 61.867 62.100 0.059 0.000 1.035 32 T CB 1.268 70.160 68.868 0.041 0.000 0.932 32 T HN 0.274 nan 8.240 nan 0.000 0.469 33 L N 2.696 123.890 121.223 -0.048 0.000 2.365 33 L HA 0.804 5.144 4.340 -0.000 0.000 0.273 33 L C 0.168 176.884 176.870 -0.257 0.000 1.000 33 L CA -0.014 54.712 54.840 -0.190 0.000 0.819 33 L CB 1.810 43.747 42.059 -0.202 0.000 1.284 33 L HN 0.849 nan 8.230 nan 0.000 0.418 34 G N 2.490 111.045 108.800 -0.409 0.000 2.682 34 G HA2 0.618 4.578 3.960 -0.000 0.000 0.300 34 G HA3 0.618 4.578 3.960 -0.000 0.000 0.300 34 G C -1.813 172.762 174.900 -0.543 0.000 1.391 34 G CA -0.326 44.580 45.100 -0.325 0.000 0.990 34 G HN 0.211 nan 8.290 nan 0.000 0.501 35 F N 0.536 120.430 119.950 -0.093 0.000 2.469 35 F HA 0.598 5.124 4.527 -0.001 0.000 0.332 35 F C 0.547 176.329 175.800 -0.030 0.000 1.103 35 F CA -0.581 57.363 58.000 -0.094 0.000 0.979 35 F CB 2.944 41.806 39.000 -0.231 0.000 1.137 35 F HN 0.234 nan 8.300 nan 0.000 0.463 36 T N 4.476 119.147 114.554 0.195 0.000 2.791 36 T HA 0.406 4.756 4.350 -0.000 0.000 0.288 36 T C -0.949 173.788 174.700 0.061 0.000 0.999 36 T CA -0.430 61.728 62.100 0.097 0.000 0.952 36 T CB 1.013 69.921 68.868 0.066 0.000 0.938 36 T HN 0.317 nan 8.240 nan 0.000 0.444 37 L N 3.697 124.967 121.223 0.078 0.000 2.265 37 L HA 0.400 4.739 4.340 -0.000 0.000 0.288 37 L C 1.120 178.081 176.870 0.152 0.000 1.058 37 L CA 0.313 55.232 54.840 0.132 0.000 0.809 37 L CB 1.119 43.257 42.059 0.132 0.000 1.179 37 L HN 0.691 nan 8.230 nan 0.000 0.429 38 Q N 1.632 121.442 119.800 0.017 0.000 2.304 38 Q HA 0.155 4.495 4.340 -0.000 0.000 0.204 38 Q C -0.605 175.226 176.000 -0.282 0.000 0.936 38 Q CA 0.427 56.139 55.803 -0.152 0.000 0.878 38 Q CB 0.727 29.281 28.738 -0.306 0.000 0.983 38 Q HN 0.766 nan 8.270 nan 0.000 0.516 39 D N -1.127 119.188 120.400 -0.141 0.000 2.787 39 D HA 0.251 4.891 4.640 -0.000 0.000 0.215 39 D C -1.637 174.712 176.300 0.082 0.000 1.246 39 D CA -0.382 53.485 54.000 -0.221 0.000 0.798 39 D CB 1.316 42.013 40.800 -0.172 0.000 1.649 39 D HN 0.038 nan 8.370 nan 0.000 0.507 40 I N 3.904 124.592 120.570 0.197 0.000 2.297 40 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 40 I C 1.281 177.503 176.117 0.175 0.000 1.033 40 I CA -0.523 60.840 61.300 0.106 0.000 1.253 40 I CB 1.593 39.551 38.000 -0.070 0.000 1.396 40 I HN 0.294 nan 8.210 nan 0.000 0.476 41 V N 5.278 125.254 119.914 0.102 0.000 2.446 41 V HA 0.029 4.149 4.120 -0.000 0.000 0.244 41 V C 0.773 176.980 176.094 0.189 0.000 1.039 41 V CA 1.157 63.534 62.300 0.128 0.000 1.045 41 V CB -0.276 31.584 31.823 0.061 0.000 0.681 41 V HN 0.675 nan 8.190 nan 0.000 0.459 42 K N -0.051 120.410 120.400 0.102 0.000 2.525 42 K HA 0.641 4.961 4.320 -0.000 0.000 0.254 42 K C -1.722 174.848 176.600 -0.050 0.000 0.934 42 K CA -0.364 55.985 56.287 0.103 0.000 0.802 42 K CB 2.257 34.790 32.500 0.056 0.000 1.295 42 K HN 0.130 nan 8.250 nan 0.000 0.433 43 A N 3.258 126.073 122.820 -0.010 0.000 2.310 43 A HA 0.294 4.614 4.320 -0.000 0.000 0.304 43 A C -1.263 176.330 177.584 0.016 0.000 1.231 43 A CA -0.592 51.400 52.037 -0.075 0.000 0.799 43 A CB 0.936 19.864 19.000 -0.121 0.000 1.162 43 A HN 0.661 nan 8.150 nan 0.000 0.486 44 D N 2.808 123.192 120.400 -0.027 0.000 2.467 44 D HA 0.213 4.853 4.640 -0.000 0.000 0.220 44 D C 1.337 177.629 176.300 -0.014 0.000 1.103 44 D CA 0.372 54.367 54.000 -0.009 0.000 0.886 44 D CB 1.041 41.826 40.800 -0.025 0.000 1.025 44 D HN 0.444 nan 8.370 nan 0.000 0.514 45 S N 1.437 117.141 115.700 0.007 0.000 2.481 45 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 45 S C 1.767 176.366 174.600 -0.003 0.000 0.996 45 S CA 0.946 59.147 58.200 0.001 0.000 0.942 45 S CB -0.159 63.048 63.200 0.013 0.000 0.768 45 S HN 0.349 nan 8.310 nan 0.000 0.520 46 S N 1.648 117.347 115.700 -0.001 0.000 2.436 46 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 46 S C 1.728 176.323 174.600 -0.008 0.000 1.014 46 S CA 0.984 59.183 58.200 -0.002 0.000 0.950 46 S CB -0.846 62.355 63.200 0.002 0.000 0.784 46 S HN 0.777 nan 8.310 nan 0.000 0.504 47 T N -2.479 112.066 114.554 -0.015 0.000 3.043 47 T HA 0.299 4.649 4.350 -0.000 0.000 0.272 47 T C 0.073 174.754 174.700 -0.031 0.000 0.990 47 T CA -0.227 61.861 62.100 -0.020 0.000 0.897 47 T CB -0.387 68.468 68.868 -0.022 0.000 1.111 47 T HN 0.210 nan 8.240 nan 0.000 0.529 48 N N 2.197 120.875 118.700 -0.038 0.000 2.714 48 N HA -0.128 4.611 4.740 -0.000 0.000 0.253 48 N C -0.997 174.453 175.510 -0.100 0.000 1.024 48 N CA 0.836 53.853 53.050 -0.056 0.000 0.726 48 N CB -1.275 37.191 38.487 -0.036 0.000 0.908 48 N HN 0.763 nan 8.380 nan 0.000 0.542 49 E N -0.594 119.531 120.200 -0.125 0.000 2.234 49 E HA 0.587 4.937 4.350 -0.000 0.000 0.266 49 E C -0.562 175.878 176.600 -0.266 0.000 0.877 49 E CA -0.831 55.449 56.400 -0.200 0.000 0.758 49 E CB 2.240 31.866 29.700 -0.123 0.000 1.170 49 E HN -0.042 nan 8.360 nan 0.000 0.415 50 V N 2.735 122.347 119.914 -0.503 0.000 2.555 50 V HA 0.284 4.403 4.120 -0.000 0.000 0.302 50 V C -0.782 175.080 176.094 -0.387 0.000 1.038 50 V CA -0.873 61.137 62.300 -0.482 0.000 0.887 50 V CB 1.962 33.412 31.823 -0.623 0.000 0.991 50 V HN 0.634 nan 8.190 nan 0.000 0.434 51 D N 3.574 123.872 120.400 -0.170 0.000 2.217 51 D HA 0.670 5.310 4.640 -0.000 0.000 0.243 51 D C -0.757 175.566 176.300 0.039 0.000 1.054 51 D CA -0.127 53.859 54.000 -0.023 0.000 0.838 51 D CB 2.108 42.907 40.800 -0.003 0.000 1.162 51 D HN 0.284 nan 8.370 nan 0.000 0.472 52 L N 2.116 123.436 121.223 0.161 0.000 2.408 52 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 52 L C -1.402 175.613 176.870 0.241 0.000 0.986 52 L CA -0.753 54.220 54.840 0.221 0.000 0.820 52 L CB 2.202 44.470 42.059 0.349 0.000 1.303 52 L HN 0.152 nan 8.230 nan 0.000 0.411 53 V N 5.277 125.299 119.914 0.179 0.000 2.409 53 V HA 0.596 4.715 4.120 -0.000 0.000 0.291 53 V C -1.103 175.070 176.094 0.131 0.000 1.020 53 V CA -0.457 61.893 62.300 0.084 0.000 0.848 53 V CB 1.188 33.005 31.823 -0.008 0.000 0.990 53 V HN 0.731 nan 8.190 nan 0.000 0.430 54 Y N 3.349 123.651 120.300 0.005 0.000 2.609 54 Y HA 0.785 5.335 4.550 -0.000 0.000 0.336 54 Y C -1.850 174.104 175.900 0.091 0.000 1.129 54 Y CA -1.733 56.344 58.100 -0.038 0.000 1.040 54 Y CB 1.248 39.736 38.460 0.047 0.000 1.310 54 Y HN 0.426 nan 8.280 nan 0.000 0.460 55 Y N 1.064 121.443 120.300 0.132 0.000 2.320 55 Y HA 0.414 4.964 4.550 -0.001 0.000 0.334 55 Y C 0.031 176.002 175.900 0.119 0.000 1.055 55 Y CA -1.827 56.280 58.100 0.012 0.000 1.143 55 Y CB 1.495 39.940 38.460 -0.024 0.000 1.193 55 Y HN 0.732 nan 8.280 nan 0.000 0.477 56 E N 3.473 123.766 120.200 0.154 0.000 2.073 56 E HA 0.178 4.527 4.350 -0.000 0.000 0.269 56 E C -0.974 175.510 176.600 -0.193 0.000 0.917 56 E CA -0.647 55.715 56.400 -0.063 0.000 0.757 56 E CB 0.760 30.480 29.700 0.033 0.000 1.111 56 E HN 0.744 nan 8.360 nan 0.000 0.410 57 Q N 4.048 123.712 119.800 -0.228 0.000 2.295 57 Q HA 0.123 4.462 4.340 -0.000 0.000 0.259 57 Q C -0.964 174.957 176.000 -0.131 0.000 0.976 57 Q CA -0.115 55.595 55.803 -0.156 0.000 0.923 57 Q CB 0.896 29.570 28.738 -0.107 0.000 1.185 57 Q HN 0.555 nan 8.270 nan 0.000 0.410 58 Q N 3.700 123.496 119.800 -0.007 0.000 2.330 58 Q HA 0.513 4.853 4.340 -0.000 0.000 0.269 58 Q C -1.175 174.966 176.000 0.236 0.000 1.022 58 Q CA -0.557 55.349 55.803 0.172 0.000 0.796 58 Q CB 2.341 31.303 28.738 0.374 0.000 1.271 58 Q HN 0.475 nan 8.270 nan 0.000 0.450 59 R N 1.919 122.564 120.500 0.242 0.000 2.621 59 R HA 0.659 4.998 4.340 -0.000 0.000 0.292 59 R C -1.489 175.020 176.300 0.348 0.000 0.969 59 R CA -0.516 55.669 56.100 0.141 0.000 0.887 59 R CB 1.524 31.838 30.300 0.024 0.000 1.180 59 R HN 0.713 nan 8.270 nan 0.000 0.450 60 W N 0.972 122.296 121.300 0.040 0.000 2.959 60 W HA 0.583 5.243 4.660 -0.000 0.000 0.358 60 W C -1.931 174.587 176.519 -0.002 0.000 1.228 60 W CA -1.094 56.274 57.345 0.039 0.000 1.183 60 W CB 0.950 30.476 29.460 0.110 0.000 1.467 60 W HN 0.376 nan 8.180 nan 0.000 0.578 61 K N 1.657 122.152 120.400 0.159 0.000 2.513 61 K HA 0.690 5.009 4.320 -0.000 0.000 0.251 61 K C -2.119 174.501 176.600 0.033 0.000 0.939 61 K CA -0.622 55.653 56.287 -0.019 0.000 0.793 61 K CB 1.720 34.191 32.500 -0.048 0.000 1.241 61 K HN 0.743 nan 8.250 nan 0.000 0.431 62 L N 4.126 125.323 121.223 -0.043 0.000 2.381 62 L HA 0.356 4.696 4.340 -0.000 0.000 0.274 62 L C 0.615 177.431 176.870 -0.091 0.000 0.988 62 L CA -1.062 53.709 54.840 -0.115 0.000 0.824 62 L CB 1.802 43.722 42.059 -0.233 0.000 1.263 62 L HN 0.729 nan 8.230 nan 0.000 0.410 63 N N 0.658 119.311 118.700 -0.079 0.000 2.223 63 N HA -0.158 4.581 4.740 -0.000 0.000 0.185 63 N C 1.792 177.297 175.510 -0.008 0.000 1.016 63 N CA 1.608 54.634 53.050 -0.039 0.000 0.863 63 N CB -0.005 38.469 38.487 -0.023 0.000 0.983 63 N HN 0.725 nan 8.380 nan 0.000 0.429 64 S N -0.124 115.564 115.700 -0.021 0.000 2.507 64 S HA 0.026 4.495 4.470 -0.000 0.000 0.235 64 S C 1.569 176.216 174.600 0.077 0.000 0.988 64 S CA 0.421 58.641 58.200 0.033 0.000 0.944 64 S CB -0.284 62.941 63.200 0.042 0.000 0.762 64 S HN 0.259 nan 8.310 nan 0.000 0.526 65 L N 0.120 121.388 121.223 0.074 0.000 2.667 65 L HA 0.405 4.745 4.340 -0.000 0.000 0.232 65 L C 0.605 177.622 176.870 0.244 0.000 1.138 65 L CA -0.195 54.750 54.840 0.175 0.000 0.921 65 L CB -0.131 42.020 42.059 0.154 0.000 1.180 65 L HN 0.295 nan 8.230 nan 0.000 0.487 66 M N -0.083 119.602 119.600 0.141 0.000 2.228 66 M HA 0.240 4.720 4.480 -0.000 0.000 0.326 66 M C -0.629 175.848 176.300 0.296 0.000 1.122 66 M CA 0.258 55.613 55.300 0.092 0.000 1.161 66 M CB 0.865 33.464 32.600 -0.003 0.000 1.437 66 M HN 0.125 nan 8.290 nan 0.000 0.465 67 W N 0.180 121.513 121.300 0.055 0.000 3.059 67 W HA 0.467 5.126 4.660 -0.000 0.000 0.329 67 W C -2.138 174.472 176.519 0.151 0.000 1.246 67 W CA -1.007 56.386 57.345 0.080 0.000 1.190 67 W CB 0.402 29.830 29.460 -0.053 0.000 1.423 67 W HN 0.400 nan 8.180 nan 0.000 0.571 68 D N 2.331 122.956 120.400 0.375 0.000 2.347 68 D HA 0.374 5.014 4.640 -0.000 0.000 0.235 68 D C -1.462 175.087 176.300 0.415 0.000 1.149 68 D CA -2.477 51.656 54.000 0.222 0.000 0.850 68 D CB 1.987 42.896 40.800 0.181 0.000 1.061 68 D HN 0.063 nan 8.370 nan 0.000 0.487 69 P HA -0.141 nan 4.420 nan 0.000 0.217 69 P C 0.868 178.300 177.300 0.221 0.000 1.148 69 P CA 0.816 64.082 63.100 0.277 0.000 0.828 69 P CB 0.303 31.970 31.700 -0.054 0.000 0.783 70 N N -0.323 118.443 118.700 0.110 0.000 2.205 70 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 70 N C 1.414 176.935 175.510 0.018 0.000 1.015 70 N CA 1.081 54.160 53.050 0.049 0.000 0.862 70 N CB -0.541 37.956 38.487 0.017 0.000 0.986 70 N HN 0.384 nan 8.380 nan 0.000 0.429 71 E N -1.061 119.156 120.200 0.027 0.000 2.481 71 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 71 E C -0.108 176.185 176.600 -0.513 0.000 1.047 71 E CA 0.366 56.626 56.400 -0.233 0.000 0.867 71 E CB 0.164 29.691 29.700 -0.289 0.000 0.858 71 E HN 0.464 nan 8.360 nan 0.000 0.513 72 Y N -0.445 119.892 120.300 0.061 0.000 2.666 72 Y HA 0.290 4.840 4.550 -0.000 0.000 0.264 72 Y C 0.847 176.762 175.900 0.025 0.000 1.054 72 Y CA -0.298 57.809 58.100 0.012 0.000 1.121 72 Y CB 1.228 39.662 38.460 -0.043 0.000 1.190 72 Y HN -0.008 nan 8.280 nan 0.000 0.587 73 G N 1.362 110.214 108.800 0.086 0.000 2.323 73 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.292 73 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.292 73 G C 0.361 175.315 174.900 0.090 0.000 1.040 73 G CA 0.712 45.850 45.100 0.062 0.000 0.942 73 G HN 0.741 nan 8.290 nan 0.000 0.506 74 N N -2.263 116.504 118.700 0.112 0.000 2.741 74 N HA -0.187 4.552 4.740 -0.000 0.000 0.250 74 N C 0.502 176.096 175.510 0.139 0.000 1.115 74 N CA 1.158 54.265 53.050 0.096 0.000 0.724 74 N CB -1.029 37.485 38.487 0.044 0.000 1.090 74 N HN 0.761 nan 8.380 nan 0.000 0.558 75 I N 0.922 121.629 120.570 0.230 0.000 2.505 75 I HA -0.020 4.150 4.170 -0.000 0.000 0.287 75 I C 1.796 178.186 176.117 0.455 0.000 1.104 75 I CA 0.463 61.932 61.300 0.282 0.000 1.387 75 I CB 0.589 38.719 38.000 0.217 0.000 1.404 75 I HN 0.275 nan 8.210 nan 0.000 0.528 76 T N 0.792 115.538 114.554 0.320 0.000 3.037 76 T HA 0.122 4.471 4.350 -0.000 0.000 0.252 76 T C 0.270 175.224 174.700 0.423 0.000 1.073 76 T CA -0.077 62.174 62.100 0.252 0.000 1.091 76 T CB 0.073 68.990 68.868 0.083 0.000 0.935 76 T HN 0.681 nan 8.240 nan 0.000 0.488 77 D N 0.429 121.100 120.400 0.452 0.000 2.643 77 D HA 0.487 5.127 4.640 -0.000 0.000 0.283 77 D C -1.145 175.385 176.300 0.382 0.000 1.242 77 D CA -0.869 53.372 54.000 0.403 0.000 0.863 77 D CB 1.538 42.421 40.800 0.138 0.000 1.382 77 D HN 0.364 nan 8.370 nan 0.000 0.444 78 F N -2.092 117.958 119.950 0.168 0.000 2.686 78 F HA 0.754 5.281 4.527 -0.000 0.000 0.311 78 F C -1.308 174.531 175.800 0.066 0.000 1.128 78 F CA -1.197 56.843 58.000 0.066 0.000 0.946 78 F CB 1.206 40.189 39.000 -0.028 0.000 1.336 78 F HN 0.082 nan 8.300 nan 0.000 0.457 79 R N 0.857 121.508 120.500 0.252 0.000 2.428 79 R HA 0.771 5.111 4.340 -0.000 0.000 0.294 79 R C -0.697 175.787 176.300 0.305 0.000 1.000 79 R CA -0.478 55.715 56.100 0.154 0.000 0.960 79 R CB 1.691 32.054 30.300 0.106 0.000 1.076 79 R HN 0.929 nan 8.270 nan 0.000 0.475 80 T N -0.064 114.613 114.554 0.204 0.000 2.853 80 T HA 0.305 4.655 4.350 -0.000 0.000 0.311 80 T C -0.975 173.761 174.700 0.060 0.000 1.307 80 T CA -0.582 61.647 62.100 0.213 0.000 1.019 80 T CB 1.222 70.342 68.868 0.420 0.000 1.264 80 T HN 0.482 nan 8.240 nan 0.000 0.497 81 S N 1.527 117.235 115.700 0.014 0.000 2.549 81 S HA 0.404 4.874 4.470 -0.000 0.000 0.286 81 S C 1.692 176.225 174.600 -0.112 0.000 1.314 81 S CA 0.227 58.407 58.200 -0.033 0.000 1.062 81 S CB 0.336 63.515 63.200 -0.036 0.000 0.865 81 S HN 0.931 nan 8.310 nan 0.000 0.498 82 A N 4.742 127.483 122.820 -0.132 0.000 2.076 82 A HA 0.072 4.392 4.320 -0.000 0.000 0.220 82 A C 2.298 179.746 177.584 -0.225 0.000 1.160 82 A CA 1.766 53.630 52.037 -0.289 0.000 0.653 82 A CB -1.169 17.571 19.000 -0.433 0.000 0.801 82 A HN 1.253 nan 8.150 nan 0.000 0.455 83 A N -0.210 122.521 122.820 -0.148 0.000 2.067 83 A HA -0.102 4.217 4.320 -0.000 0.000 0.219 83 A C 1.549 179.040 177.584 -0.155 0.000 1.158 83 A CA 1.471 53.434 52.037 -0.122 0.000 0.661 83 A CB -0.340 18.615 19.000 -0.076 0.000 0.801 83 A HN 0.453 nan 8.150 nan 0.000 0.452 84 D N -0.154 120.100 120.400 -0.244 0.000 2.348 84 D HA 0.068 4.707 4.640 -0.000 0.000 0.216 84 D C 0.805 176.808 176.300 -0.495 0.000 0.970 84 D CA 0.914 54.648 54.000 -0.444 0.000 0.889 84 D CB -0.048 40.300 40.800 -0.752 0.000 0.912 84 D HN 0.730 nan 8.370 nan 0.000 0.524 85 I N -4.478 115.936 120.570 -0.260 0.000 3.042 85 I HA 0.469 4.639 4.170 -0.000 0.000 0.310 85 I C -0.662 175.531 176.117 0.127 0.000 1.117 85 I CA -1.520 59.760 61.300 -0.035 0.000 1.003 85 I CB 1.759 39.777 38.000 0.030 0.000 1.228 85 I HN -0.253 nan 8.210 nan 0.000 0.443 86 W N 4.207 125.587 121.300 0.133 0.000 2.210 86 W HA 0.518 5.178 4.660 -0.001 0.000 0.330 86 W C -0.255 176.315 176.519 0.085 0.000 1.334 86 W CA 0.599 58.031 57.345 0.145 0.000 1.227 86 W CB 0.932 30.604 29.460 0.353 0.000 1.178 86 W HN 0.781 nan 8.180 nan 0.000 0.560 87 T N 4.791 118.812 114.554 -0.888 0.000 2.907 87 T HA 0.582 4.931 4.350 -0.000 0.000 0.292 87 T C -2.600 170.947 174.700 -1.922 0.000 1.043 87 T CA -2.213 59.208 62.100 -1.132 0.000 1.003 87 T CB 1.740 70.273 68.868 -0.558 0.000 1.084 87 T HN 0.341 nan 8.240 nan 0.000 0.483 88 P HA 0.230 nan 4.420 nan 0.000 0.274 88 P C -0.346 176.715 177.300 -0.398 0.000 1.231 88 P CA -0.208 62.324 63.100 -0.946 0.000 0.790 88 P CB 0.590 31.998 31.700 -0.487 0.000 0.951 89 D N 2.307 122.638 120.400 -0.114 0.000 3.038 89 D HA 0.055 4.695 4.640 -0.000 0.000 0.243 89 D C 0.237 176.619 176.300 0.136 0.000 1.245 89 D CA -0.281 53.741 54.000 0.037 0.000 0.871 89 D CB -0.551 40.346 40.800 0.162 0.000 1.089 89 D HN 0.061 nan 8.370 nan 0.000 0.464 90 I N 1.010 121.638 120.570 0.095 0.000 2.588 90 I HA 0.154 4.323 4.170 -0.000 0.000 0.283 90 I C 0.576 176.793 176.117 0.167 0.000 1.119 90 I CA 0.155 61.545 61.300 0.150 0.000 1.419 90 I CB 0.518 38.600 38.000 0.137 0.000 1.394 90 I HN 0.005 nan 8.210 nan 0.000 0.562 91 T N 4.520 119.162 114.554 0.146 0.000 2.952 91 T HA 0.536 4.885 4.350 -0.000 0.000 0.305 91 T C -0.126 174.492 174.700 -0.138 0.000 1.064 91 T CA -0.616 61.533 62.100 0.081 0.000 1.008 91 T CB 1.881 70.843 68.868 0.155 0.000 1.078 91 T HN 0.688 nan 8.240 nan 0.000 0.459 92 A N 2.161 124.872 122.820 -0.182 0.000 2.476 92 A HA 0.350 4.670 4.320 -0.000 0.000 0.275 92 A C 0.512 177.956 177.584 -0.234 0.000 1.133 92 A CA -0.014 51.661 52.037 -0.602 0.000 0.797 92 A CB -0.367 18.354 19.000 -0.465 0.000 1.081 92 A HN 0.879 nan 8.150 nan 0.000 0.510 93 Y N 2.073 122.263 120.300 -0.183 0.000 2.421 93 Y HA -0.088 4.463 4.550 0.000 0.000 0.292 93 Y C 2.259 178.161 175.900 0.003 0.000 1.136 93 Y CA 1.365 59.481 58.100 0.027 0.000 1.255 93 Y CB -0.154 38.342 38.460 0.060 0.000 0.991 93 Y HN 0.742 nan 8.280 nan 0.000 0.552 94 S N -1.059 114.679 115.700 0.063 0.000 2.651 94 S HA 0.217 4.686 4.470 -0.000 0.000 0.246 94 S C 0.299 174.957 174.600 0.097 0.000 1.039 94 S CA -0.416 57.835 58.200 0.084 0.000 1.013 94 S CB -0.715 62.540 63.200 0.090 0.000 0.861 94 S HN 0.193 nan 8.310 nan 0.000 0.485 95 S N 1.328 117.061 115.700 0.054 0.000 2.572 95 S HA 0.308 4.778 4.470 -0.000 0.000 0.279 95 S C 1.023 175.659 174.600 0.060 0.000 1.341 95 S CA 0.258 58.503 58.200 0.075 0.000 1.043 95 S CB 0.954 64.173 63.200 0.032 0.000 0.887 95 S HN 0.604 nan 8.310 nan 0.000 0.516 96 T N -0.793 113.796 114.554 0.058 0.000 2.985 96 T HA 0.330 4.680 4.350 -0.000 0.000 0.254 96 T C 0.460 175.168 174.700 0.014 0.000 1.021 96 T CA -0.536 61.581 62.100 0.027 0.000 0.957 96 T CB -0.117 68.759 68.868 0.013 0.000 1.047 96 T HN 0.711 nan 8.240 nan 0.000 0.511 97 R N 1.001 121.513 120.500 0.020 0.000 2.774 97 R HA 0.533 4.873 4.340 -0.000 0.000 0.272 97 R C -3.274 173.030 176.300 0.008 0.000 1.000 97 R CA -2.221 53.884 56.100 0.009 0.000 0.906 97 R CB 0.384 30.691 30.300 0.011 0.000 1.227 97 R HN 0.018 nan 8.270 nan 0.000 0.468 98 P HA 0.006 nan 4.420 nan 0.000 0.264 98 P C -0.168 177.138 177.300 0.010 0.000 1.193 98 P CA -0.182 62.912 63.100 -0.009 0.000 0.763 98 P CB 0.400 32.090 31.700 -0.017 0.000 0.810 99 V N 4.448 124.374 119.914 0.019 0.000 2.673 99 V HA -0.066 4.054 4.120 -0.000 0.000 0.303 99 V C 0.759 176.863 176.094 0.017 0.000 1.046 99 V CA 0.576 62.900 62.300 0.040 0.000 1.126 99 V CB -0.068 31.794 31.823 0.064 0.000 0.934 99 V HN 0.511 nan 8.190 nan 0.000 0.487 100 Q N 3.234 123.040 119.800 0.010 0.000 2.325 100 Q HA 0.455 4.795 4.340 -0.000 0.000 0.262 100 Q C -0.878 175.107 176.000 -0.025 0.000 0.968 100 Q CA -0.610 55.189 55.803 -0.006 0.000 0.877 100 Q CB 2.162 30.898 28.738 -0.004 0.000 1.253 100 Q HN 0.586 nan 8.270 nan 0.000 0.448 101 V N 4.802 124.702 119.914 -0.023 0.000 2.530 101 V HA 0.086 4.206 4.120 -0.000 0.000 0.282 101 V C 0.795 176.867 176.094 -0.038 0.000 1.048 101 V CA 0.294 62.572 62.300 -0.036 0.000 0.997 101 V CB 0.901 32.715 31.823 -0.015 0.000 0.987 101 V HN 0.778 nan 8.190 nan 0.000 0.477 102 L N 3.738 124.929 121.223 -0.053 0.000 2.731 102 L HA 0.256 4.596 4.340 -0.000 0.000 0.240 102 L C 0.748 177.588 176.870 -0.051 0.000 1.120 102 L CA 0.132 54.946 54.840 -0.043 0.000 0.913 102 L CB 0.445 42.483 42.059 -0.035 0.000 1.213 102 L HN 0.733 nan 8.230 nan 0.000 0.515 103 S N -1.261 114.397 115.700 -0.069 0.000 2.600 103 S HA 0.667 5.137 4.470 -0.000 0.000 0.300 103 S C -2.806 171.764 174.600 -0.050 0.000 1.087 103 S CA -1.673 56.476 58.200 -0.086 0.000 0.965 103 S CB 1.563 64.668 63.200 -0.159 0.000 1.089 103 S HN -0.241 nan 8.310 nan 0.000 0.496 104 P HA 0.125 nan 4.420 nan 0.000 0.264 104 P C -0.775 176.549 177.300 0.041 0.000 1.183 104 P CA 0.095 63.195 63.100 -0.001 0.000 0.763 104 P CB 0.191 31.888 31.700 -0.006 0.000 0.807 105 Q N 3.237 123.090 119.800 0.088 0.000 2.673 105 Q HA 0.370 4.710 4.340 -0.000 0.000 0.224 105 Q C -0.187 175.932 176.000 0.199 0.000 1.226 105 Q CA 0.190 56.122 55.803 0.215 0.000 1.019 105 Q CB -0.054 28.794 28.738 0.183 0.000 1.312 105 Q HN 0.492 nan 8.270 nan 0.000 0.566 106 I N 0.503 121.217 120.570 0.239 0.000 2.582 106 I HA 0.646 4.816 4.170 -0.000 0.000 0.292 106 I C -0.500 175.742 176.117 0.209 0.000 1.066 106 I CA -0.986 60.397 61.300 0.138 0.000 1.053 106 I CB 2.172 40.217 38.000 0.076 0.000 1.241 106 I HN 0.280 nan 8.210 nan 0.000 0.421 107 A N 5.302 128.179 122.820 0.095 0.000 2.350 107 A HA 0.898 5.218 4.320 -0.000 0.000 0.318 107 A C -1.019 176.540 177.584 -0.041 0.000 1.132 107 A CA -0.599 51.483 52.037 0.075 0.000 0.811 107 A CB 1.698 20.654 19.000 -0.074 0.000 1.313 107 A HN 0.394 nan 8.150 nan 0.000 0.454 108 V N 1.106 120.961 119.914 -0.097 0.000 2.417 108 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 108 V C -0.516 175.405 176.094 -0.287 0.000 1.024 108 V CA -0.430 61.767 62.300 -0.172 0.000 0.861 108 V CB 1.277 33.033 31.823 -0.111 0.000 0.985 108 V HN 0.599 nan 8.190 nan 0.000 0.436 109 V N 4.188 123.822 119.914 -0.466 0.000 2.417 109 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 109 V C 0.314 176.246 176.094 -0.271 0.000 1.024 109 V CA -0.252 61.769 62.300 -0.465 0.000 0.861 109 V CB 2.029 33.440 31.823 -0.687 0.000 0.985 109 V HN 0.944 nan 8.190 nan 0.000 0.436 110 T N 2.328 116.778 114.554 -0.172 0.000 2.945 110 T HA 0.290 4.639 4.350 -0.000 0.000 0.286 110 T C 1.184 175.602 174.700 -0.470 0.000 1.025 110 T CA -0.032 61.970 62.100 -0.164 0.000 1.039 110 T CB 1.151 69.888 68.868 -0.217 0.000 1.068 110 T HN 0.985 nan 8.240 nan 0.000 0.497 111 H N 0.587 119.100 119.070 -0.927 0.000 2.457 111 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 111 H C 1.373 176.201 175.328 -0.832 0.000 1.092 111 H CA 1.918 56.939 56.048 -1.711 0.000 1.309 111 H CB -0.222 28.656 29.762 -1.473 0.000 1.382 111 H HN 0.578 nan 8.280 nan 0.000 0.535 112 D N -0.300 119.485 120.400 -1.025 0.000 2.363 112 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 112 D C 1.742 177.835 176.300 -0.346 0.000 1.020 112 D CA 0.646 54.284 54.000 -0.603 0.000 0.892 112 D CB -0.387 40.081 40.800 -0.553 0.000 0.900 112 D HN 0.685 nan 8.370 nan 0.000 0.531 113 G N -0.159 108.453 108.800 -0.313 0.000 2.157 113 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 113 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 113 G C 0.290 175.073 174.900 -0.195 0.000 0.982 113 G CA 0.259 45.261 45.100 -0.163 0.000 0.650 113 G HN 0.788 nan 8.290 nan 0.000 0.527 114 S N -0.657 114.891 115.700 -0.254 0.000 2.565 114 S HA 0.725 5.194 4.470 -0.000 0.000 0.274 114 S C 0.006 174.381 174.600 -0.376 0.000 1.309 114 S CA -0.361 57.667 58.200 -0.286 0.000 1.043 114 S CB 2.772 65.829 63.200 -0.238 0.000 0.939 114 S HN 1.011 nan 8.310 nan 0.000 0.504 115 V N 3.432 122.988 119.914 -0.597 0.000 2.540 115 V HA 0.598 4.718 4.120 -0.000 0.000 0.302 115 V C -0.418 175.277 176.094 -0.666 0.000 1.035 115 V CA -0.708 61.132 62.300 -0.767 0.000 0.873 115 V CB 1.552 32.560 31.823 -1.359 0.000 0.992 115 V HN 1.010 nan 8.190 nan 0.000 0.428 116 M N 6.456 125.821 119.600 -0.392 0.000 2.134 116 M HA 0.697 5.177 4.480 -0.000 0.000 0.310 116 M C -1.968 174.311 176.300 -0.035 0.000 0.966 116 M CA -0.255 54.928 55.300 -0.195 0.000 0.922 116 M CB 1.342 33.858 32.600 -0.139 0.000 1.537 116 M HN 0.524 nan 8.290 nan 0.000 0.424 117 F N 6.948 126.810 119.950 -0.146 0.000 2.562 117 F HA 0.680 5.207 4.527 -0.001 0.000 0.319 117 F C -1.783 174.008 175.800 -0.014 0.000 1.154 117 F CA -1.358 56.616 58.000 -0.044 0.000 0.931 117 F CB 1.355 40.409 39.000 0.091 0.000 1.198 117 F HN 0.586 nan 8.300 nan 0.000 0.444 118 I N 8.430 128.725 120.570 -0.458 0.000 2.698 118 I HA 0.255 4.424 4.170 -0.000 0.000 0.276 118 I C -2.486 173.297 176.117 -0.556 0.000 1.166 118 I CA -1.632 59.405 61.300 -0.438 0.000 1.101 118 I CB 1.113 38.969 38.000 -0.240 0.000 1.305 118 I HN 0.314 nan 8.210 nan 0.000 0.526 119 P HA 0.240 nan 4.420 nan 0.000 0.276 119 P C -0.277 176.863 177.300 -0.266 0.000 1.235 119 P CA -0.081 62.732 63.100 -0.478 0.000 0.772 119 P CB 1.525 32.944 31.700 -0.467 0.000 0.871 120 A N 4.319 127.015 122.820 -0.206 0.000 2.331 120 A HA 0.432 4.752 4.320 -0.000 0.000 0.283 120 A C 0.025 177.510 177.584 -0.164 0.000 1.142 120 A CA -0.229 51.768 52.037 -0.067 0.000 0.812 120 A CB 0.332 19.339 19.000 0.012 0.000 1.074 120 A HN 0.603 nan 8.150 nan 0.000 0.497 121 Q N 0.618 120.225 119.800 -0.322 0.000 2.416 121 Q HA 0.458 4.798 4.340 -0.000 0.000 0.281 121 Q C -0.908 174.909 176.000 -0.305 0.000 1.067 121 Q CA -0.822 54.782 55.803 -0.333 0.000 0.809 121 Q CB 2.802 31.292 28.738 -0.413 0.000 1.418 121 Q HN 0.761 nan 8.270 nan 0.000 0.411 122 R N 1.877 122.308 120.500 -0.114 0.000 2.295 122 R HA 0.518 4.858 4.340 -0.000 0.000 0.324 122 R C -1.655 174.689 176.300 0.073 0.000 0.968 122 R CA -0.581 55.512 56.100 -0.011 0.000 0.837 122 R CB 0.792 31.093 30.300 0.002 0.000 1.133 122 R HN 0.557 nan 8.270 nan 0.000 0.450 123 L N 2.806 124.148 121.223 0.199 0.000 2.362 123 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 123 L C -1.114 175.908 176.870 0.252 0.000 0.998 123 L CA -0.018 54.984 54.840 0.270 0.000 0.820 123 L CB 2.316 44.655 42.059 0.468 0.000 1.270 123 L HN 0.494 nan 8.230 nan 0.000 0.415 124 S N 5.137 120.939 115.700 0.170 0.000 2.442 124 S HA 0.767 5.237 4.470 -0.000 0.000 0.297 124 S C -0.791 173.908 174.600 0.167 0.000 1.131 124 S CA -0.330 57.930 58.200 0.101 0.000 1.092 124 S CB 0.481 63.697 63.200 0.027 0.000 0.998 124 S HN 0.509 nan 8.310 nan 0.000 0.478 125 F N -0.019 119.923 119.950 -0.013 0.000 2.664 125 F HA 0.680 5.206 4.527 -0.001 0.000 0.317 125 F C -0.932 174.856 175.800 -0.021 0.000 1.108 125 F CA -1.651 56.332 58.000 -0.028 0.000 0.957 125 F CB 0.918 39.883 39.000 -0.059 0.000 1.365 125 F HN 0.277 nan 8.300 nan 0.000 0.475 126 M N 2.946 122.619 119.600 0.123 0.000 2.227 126 M HA 0.387 4.866 4.480 -0.000 0.000 0.349 126 M C -0.794 175.506 176.300 -0.001 0.000 1.443 126 M CA 0.038 55.351 55.300 0.021 0.000 1.110 126 M CB 0.476 33.127 32.600 0.085 0.000 1.773 126 M HN 0.734 nan 8.290 nan 0.000 0.463 127 c N 3.794 122.313 118.600 -0.134 0.000 2.947 127 c HA 0.283 4.852 4.570 -0.000 0.000 0.401 127 c C -1.318 172.735 174.090 -0.061 0.000 1.019 127 c CA -1.007 55.268 56.329 -0.090 0.000 1.230 127 c CB 1.245 43.580 42.510 -0.292 0.000 1.644 127 c HN 0.882 nan 8.230 nan 0.000 0.523 128 D N 6.768 127.163 120.400 -0.008 0.000 2.339 128 D HA 0.382 5.022 4.640 -0.000 0.000 0.241 128 D C -1.360 174.929 176.300 -0.019 0.000 1.183 128 D CA -1.686 52.305 54.000 -0.015 0.000 0.859 128 D CB 1.614 42.408 40.800 -0.009 0.000 1.067 128 D HN 0.548 nan 8.370 nan 0.000 0.484 129 P HA 0.055 nan 4.420 nan 0.000 0.257 129 P C -0.125 177.118 177.300 -0.095 0.000 1.325 129 P CA -0.178 62.885 63.100 -0.061 0.000 0.850 129 P CB -0.461 31.239 31.700 0.001 0.000 1.324 130 T N -2.020 112.496 114.554 -0.063 0.000 2.891 130 T HA 0.287 4.636 4.350 -0.000 0.000 0.296 130 T C 1.414 176.062 174.700 -0.087 0.000 1.025 130 T CA 0.688 62.755 62.100 -0.056 0.000 1.149 130 T CB -0.282 68.563 68.868 -0.038 0.000 1.007 130 T HN 0.331 nan 8.240 nan 0.000 0.528 131 G N 1.319 110.074 108.800 -0.075 0.000 2.175 131 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.244 131 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.244 131 G C 0.753 175.580 174.900 -0.121 0.000 0.982 131 G CA 0.154 45.202 45.100 -0.087 0.000 0.641 131 G HN 1.065 nan 8.290 nan 0.000 0.527 132 V N 1.738 121.568 119.914 -0.141 0.000 2.759 132 V HA 0.034 4.153 4.120 -0.000 0.000 0.256 132 V C 1.951 178.035 176.094 -0.017 0.000 1.080 132 V CA 2.516 64.724 62.300 -0.153 0.000 1.101 132 V CB -0.130 31.620 31.823 -0.121 0.000 0.698 132 V HN 0.638 nan 8.190 nan 0.000 0.477 133 D N -0.111 120.285 120.400 -0.007 0.000 2.434 133 D HA 0.106 4.746 4.640 -0.000 0.000 0.232 133 D C 0.576 176.872 176.300 -0.007 0.000 1.166 133 D CA 0.645 54.651 54.000 0.009 0.000 0.830 133 D CB -0.009 40.800 40.800 0.014 0.000 0.960 133 D HN 0.579 nan 8.370 nan 0.000 0.497 134 S N -1.702 113.984 115.700 -0.022 0.000 2.811 134 S HA 0.365 4.835 4.470 -0.000 0.000 0.311 134 S C 0.813 175.399 174.600 -0.023 0.000 1.152 134 S CA -0.766 57.420 58.200 -0.023 0.000 0.864 134 S CB 2.283 65.464 63.200 -0.031 0.000 1.226 134 S HN -0.069 nan 8.310 nan 0.000 0.541 135 E N 0.192 120.380 120.200 -0.020 0.000 2.107 135 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 135 E C 1.748 178.335 176.600 -0.023 0.000 0.982 135 E CA 0.932 57.322 56.400 -0.016 0.000 0.809 135 E CB -0.115 29.578 29.700 -0.012 0.000 0.756 135 E HN 0.762 nan 8.360 nan 0.000 0.459 136 E N -0.263 119.918 120.200 -0.031 0.000 2.208 136 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 136 E C 0.722 177.287 176.600 -0.059 0.000 0.988 136 E CA 0.620 56.997 56.400 -0.038 0.000 0.828 136 E CB 0.049 29.727 29.700 -0.037 0.000 0.763 136 E HN 0.329 nan 8.360 nan 0.000 0.478 137 G N -0.012 108.739 108.800 -0.081 0.000 2.760 137 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.246 137 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.246 137 G C -0.402 174.367 174.900 -0.219 0.000 1.359 137 G CA -0.361 44.650 45.100 -0.148 0.000 0.861 137 G HN 0.542 nan 8.290 nan 0.000 0.541 138 A N -1.121 121.445 122.820 -0.423 0.000 2.299 138 A HA 0.970 5.289 4.320 -0.000 0.000 0.332 138 A C 0.257 177.635 177.584 -0.342 0.000 1.131 138 A CA 0.565 52.344 52.037 -0.430 0.000 0.844 138 A CB 1.682 20.315 19.000 -0.611 0.000 1.251 138 A HN 1.642 nan 8.150 nan 0.000 0.486 139 T N 0.186 114.659 114.554 -0.135 0.000 2.861 139 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 139 T C -0.959 173.812 174.700 0.117 0.000 1.003 139 T CA -0.187 61.925 62.100 0.020 0.000 0.977 139 T CB 0.841 69.717 68.868 0.013 0.000 0.996 139 T HN 0.761 nan 8.240 nan 0.000 0.448 140 c N 2.039 120.778 118.600 0.232 0.000 3.090 140 c HA 0.962 5.532 4.570 -0.000 0.000 0.305 140 c C -0.487 173.715 174.090 0.187 0.000 1.292 140 c CA -0.743 55.740 56.329 0.257 0.000 1.482 140 c CB 1.400 44.155 42.510 0.409 0.000 1.897 140 c HN 1.076 nan 8.230 nan 0.000 0.469 141 A N 1.074 123.983 122.820 0.148 0.000 2.398 141 A HA 0.845 5.165 4.320 -0.000 0.000 0.301 141 A C -1.422 176.109 177.584 -0.089 0.000 1.041 141 A CA -0.446 51.596 52.037 0.008 0.000 0.711 141 A CB 1.537 20.550 19.000 0.022 0.000 1.240 141 A HN 1.327 nan 8.150 nan 0.000 0.420 142 V N 2.770 122.516 119.914 -0.280 0.000 2.686 142 V HA 0.562 4.681 4.120 -0.000 0.000 0.306 142 V C -0.880 175.012 176.094 -0.337 0.000 1.065 142 V CA -0.685 61.356 62.300 -0.432 0.000 0.894 142 V CB 1.857 33.102 31.823 -0.963 0.000 1.004 142 V HN 0.900 nan 8.190 nan 0.000 0.424 143 K N 5.766 126.004 120.400 -0.270 0.000 2.130 143 K HA 0.612 4.931 4.320 -0.000 0.000 0.268 143 K C -1.471 174.842 176.600 -0.479 0.000 0.983 143 K CA -0.176 56.034 56.287 -0.128 0.000 0.893 143 K CB 1.711 34.291 32.500 0.133 0.000 1.066 143 K HN 0.566 nan 8.250 nan 0.000 0.450 144 F N 0.183 119.984 119.950 -0.249 0.000 2.532 144 F HA 0.645 5.172 4.527 -0.001 0.000 0.321 144 F C 0.738 176.317 175.800 -0.367 0.000 1.089 144 F CA -0.338 57.457 58.000 -0.343 0.000 0.926 144 F CB 2.522 41.517 39.000 -0.007 0.000 1.168 144 F HN 0.665 nan 8.300 nan 0.000 0.459 145 G N 0.227 108.827 108.800 -0.333 0.000 2.441 145 G HA2 0.356 4.316 3.960 -0.000 0.000 0.294 145 G HA3 0.356 4.316 3.960 -0.000 0.000 0.294 145 G C -1.676 173.342 174.900 0.197 0.000 1.393 145 G CA -0.899 44.214 45.100 0.022 0.000 0.796 145 G HN 0.621 nan 8.290 nan 0.000 0.494 146 S N -0.522 115.385 115.700 0.344 0.000 2.562 146 S HA 0.158 4.627 4.470 -0.000 0.000 0.281 146 S C 1.012 175.925 174.600 0.521 0.000 1.333 146 S CA 0.039 58.481 58.200 0.404 0.000 1.052 146 S CB 0.317 63.764 63.200 0.412 0.000 0.884 146 S HN 0.602 nan 8.310 nan 0.000 0.506 147 W N 4.313 125.774 121.300 0.268 0.000 2.453 147 W HA -0.017 4.644 4.660 0.001 0.000 0.289 147 W C 1.273 177.850 176.519 0.096 0.000 1.215 147 W CA 1.469 58.938 57.345 0.206 0.000 1.297 147 W CB 0.092 29.630 29.460 0.129 0.000 1.113 147 W HN 0.728 nan 8.180 nan 0.000 0.551 148 V N -3.507 116.471 119.914 0.106 0.000 3.604 148 V HA 0.261 4.381 4.120 -0.000 0.000 0.277 148 V C -0.443 175.553 176.094 -0.163 0.000 1.399 148 V CA -0.182 62.039 62.300 -0.132 0.000 1.034 148 V CB -0.890 30.820 31.823 -0.188 0.000 0.824 148 V HN -0.057 nan 8.190 nan 0.000 0.439 149 Y N 2.443 122.826 120.300 0.138 0.000 2.361 149 Y HA 0.709 5.258 4.550 -0.001 0.000 0.332 149 Y C 1.095 177.049 175.900 0.091 0.000 1.101 149 Y CA -0.065 58.103 58.100 0.114 0.000 1.137 149 Y CB 1.754 40.290 38.460 0.127 0.000 1.207 149 Y HN 0.291 nan 8.280 nan 0.000 0.463 150 S N 0.405 116.172 115.700 0.110 0.000 2.655 150 S HA 0.317 4.787 4.470 -0.000 0.000 0.265 150 S C 1.428 175.914 174.600 -0.190 0.000 1.240 150 S CA -0.260 57.719 58.200 -0.367 0.000 0.986 150 S CB 1.013 63.771 63.200 -0.737 0.000 0.985 150 S HN 0.927 nan 8.310 nan 0.000 0.562 151 G N -0.432 108.141 108.800 -0.378 0.000 2.559 151 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.216 151 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.216 151 G C 0.580 175.489 174.900 0.015 0.000 1.126 151 G CA 0.171 45.170 45.100 -0.167 0.000 0.778 151 G HN 0.602 nan 8.290 nan 0.000 0.543 152 F N 0.476 120.358 119.950 -0.114 0.000 2.710 152 F HA 0.251 4.777 4.527 -0.002 0.000 0.298 152 F C 2.157 177.937 175.800 -0.034 0.000 1.137 152 F CA 0.110 58.072 58.000 -0.063 0.000 1.444 152 F CB 0.266 39.227 39.000 -0.065 0.000 1.111 152 F HN 0.212 nan 8.300 nan 0.000 0.580 153 E N -0.604 119.689 120.200 0.155 0.000 2.288 153 E HA 0.269 4.618 4.350 -0.000 0.000 0.200 153 E C 0.238 176.810 176.600 -0.047 0.000 0.880 153 E CA 0.449 56.884 56.400 0.059 0.000 0.971 153 E CB 0.870 30.664 29.700 0.156 0.000 0.954 153 E HN 0.052 nan 8.360 nan 0.000 0.489 154 I N 1.906 122.472 120.570 -0.007 0.000 2.411 154 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 154 I C -1.075 175.073 176.117 0.052 0.000 1.012 154 I CA -0.827 60.470 61.300 -0.005 0.000 1.119 154 I CB 1.514 39.515 38.000 0.001 0.000 1.261 154 I HN -0.038 nan 8.210 nan 0.000 0.448 155 D N 7.399 127.831 120.400 0.054 0.000 2.249 155 D HA 0.427 5.067 4.640 -0.000 0.000 0.246 155 D C -0.643 175.701 176.300 0.073 0.000 1.114 155 D CA -0.049 53.990 54.000 0.065 0.000 0.854 155 D CB 1.187 42.026 40.800 0.065 0.000 1.132 155 D HN 0.311 nan 8.370 nan 0.000 0.461 156 L N 3.834 125.106 121.223 0.080 0.000 2.334 156 L HA 0.471 4.810 4.340 -0.000 0.000 0.277 156 L C 0.475 177.387 176.870 0.070 0.000 1.075 156 L CA -0.584 54.306 54.840 0.083 0.000 0.804 156 L CB 1.027 43.146 42.059 0.100 0.000 1.174 156 L HN 0.431 nan 8.230 nan 0.000 0.438 157 K N 0.123 120.560 120.400 0.061 0.000 2.495 157 K HA 0.760 5.080 4.320 -0.000 0.000 0.268 157 K C -0.986 175.635 176.600 0.035 0.000 1.008 157 K CA -0.931 55.386 56.287 0.050 0.000 0.882 157 K CB 1.906 34.432 32.500 0.045 0.000 1.443 157 K HN 0.499 nan 8.250 nan 0.000 0.447 158 T N -2.446 112.127 114.554 0.031 0.000 2.932 158 T HA 0.310 4.660 4.350 -0.000 0.000 0.289 158 T C -0.238 174.471 174.700 0.015 0.000 1.039 158 T CA -0.652 61.458 62.100 0.018 0.000 1.024 158 T CB 1.545 70.431 68.868 0.031 0.000 1.090 158 T HN 0.493 nan 8.240 nan 0.000 0.496 159 D N 0.416 120.819 120.400 0.005 0.000 2.183 159 D HA 0.149 4.789 4.640 -0.000 0.000 0.205 159 D C 0.903 177.209 176.300 0.011 0.000 0.962 159 D CA 1.137 55.141 54.000 0.006 0.000 0.849 159 D CB 0.405 41.204 40.800 -0.001 0.000 0.978 159 D HN 0.710 nan 8.370 nan 0.000 0.488 160 T N -0.633 113.929 114.554 0.013 0.000 2.865 160 T HA 0.254 4.604 4.350 -0.000 0.000 0.294 160 T C -0.867 173.849 174.700 0.026 0.000 1.119 160 T CA -0.735 61.376 62.100 0.018 0.000 1.007 160 T CB 1.736 70.614 68.868 0.016 0.000 1.225 160 T HN -0.115 nan 8.240 nan 0.000 0.515 161 D N 0.992 121.408 120.400 0.026 0.000 2.363 161 D HA 0.100 4.739 4.640 -0.000 0.000 0.214 161 D C -0.053 176.264 176.300 0.028 0.000 1.093 161 D CA -0.143 53.876 54.000 0.032 0.000 0.837 161 D CB 0.282 41.099 40.800 0.029 0.000 0.948 161 D HN 0.269 nan 8.370 nan 0.000 0.507 162 Q N 1.083 120.897 119.800 0.025 0.000 2.296 162 Q HA 0.297 4.636 4.340 -0.000 0.000 0.257 162 Q C -0.082 175.936 176.000 0.029 0.000 0.942 162 Q CA -0.663 55.152 55.803 0.021 0.000 0.939 162 Q CB 2.364 31.111 28.738 0.016 0.000 1.198 162 Q HN 0.015 nan 8.270 nan 0.000 0.429 163 V N 2.549 122.480 119.914 0.027 0.000 2.740 163 V HA -0.053 4.067 4.120 -0.000 0.000 0.303 163 V C 0.529 176.643 176.094 0.034 0.000 1.054 163 V CA -0.140 62.184 62.300 0.041 0.000 1.106 163 V CB 0.874 32.706 31.823 0.015 0.000 0.957 163 V HN 0.629 nan 8.190 nan 0.000 0.486 164 D N 3.838 124.268 120.400 0.050 0.000 2.339 164 D HA 0.193 4.833 4.640 -0.000 0.000 0.256 164 D C 0.471 176.801 176.300 0.050 0.000 1.214 164 D CA 0.201 54.229 54.000 0.047 0.000 0.877 164 D CB 0.916 41.749 40.800 0.054 0.000 1.111 164 D HN 0.446 nan 8.370 nan 0.000 0.478 165 L N 2.704 123.952 121.223 0.043 0.000 2.766 165 L HA 0.024 4.364 4.340 -0.000 0.000 0.242 165 L C 2.176 179.103 176.870 0.095 0.000 1.136 165 L CA -0.067 54.808 54.840 0.058 0.000 0.933 165 L CB 0.051 42.103 42.059 -0.012 0.000 1.241 165 L HN 0.322 nan 8.230 nan 0.000 0.522 166 S N -0.270 115.474 115.700 0.073 0.000 2.419 166 S HA -0.142 4.327 4.470 -0.000 0.000 0.233 166 S C 1.680 176.334 174.600 0.089 0.000 1.016 166 S CA 1.212 59.455 58.200 0.072 0.000 0.974 166 S CB -0.329 62.904 63.200 0.055 0.000 0.786 166 S HN 0.479 nan 8.310 nan 0.000 0.492 167 S N -0.725 115.032 115.700 0.094 0.000 2.574 167 S HA 0.303 4.773 4.470 -0.000 0.000 0.242 167 S C -0.151 174.510 174.600 0.101 0.000 0.982 167 S CA -0.888 57.364 58.200 0.086 0.000 0.977 167 S CB -0.777 62.462 63.200 0.065 0.000 0.814 167 S HN 0.517 nan 8.310 nan 0.000 0.464 168 Y N 2.854 123.170 120.300 0.027 0.000 2.442 168 Y HA 0.281 4.831 4.550 -0.000 0.000 0.330 168 Y C 0.195 176.159 175.900 0.106 0.000 1.129 168 Y CA -1.190 56.939 58.100 0.048 0.000 1.365 168 Y CB 0.162 38.643 38.460 0.035 0.000 1.233 168 Y HN 0.374 nan 8.280 nan 0.000 0.529 169 Y N 6.511 126.490 120.300 -0.535 0.000 2.770 169 Y HA 0.115 4.665 4.550 -0.001 0.000 0.342 169 Y C 1.008 176.826 175.900 -0.137 0.000 1.221 169 Y CA -0.209 57.703 58.100 -0.314 0.000 1.560 169 Y CB 0.226 38.474 38.460 -0.355 0.000 1.213 169 Y HN 0.803 nan 8.280 nan 0.000 0.525 170 A N 3.518 126.179 122.820 -0.265 0.000 2.121 170 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 170 A C 1.616 178.960 177.584 -0.400 0.000 1.154 170 A CA 1.504 53.418 52.037 -0.205 0.000 0.679 170 A CB -0.306 18.633 19.000 -0.102 0.000 0.795 170 A HN 0.613 nan 8.150 nan 0.000 0.458 171 S N -0.085 115.033 115.700 -0.971 0.000 2.537 171 S HA 0.256 4.726 4.470 -0.000 0.000 0.246 171 S C 0.410 174.634 174.600 -0.627 0.000 1.036 171 S CA -0.088 57.663 58.200 -0.748 0.000 1.041 171 S CB -0.030 62.806 63.200 -0.608 0.000 0.799 171 S HN 0.462 nan 8.310 nan 0.000 0.456 172 S N 1.567 117.026 115.700 -0.403 0.000 2.593 172 S HA 0.187 4.657 4.470 -0.000 0.000 0.269 172 S C 1.390 175.981 174.600 -0.016 0.000 1.334 172 S CA -0.377 57.824 58.200 0.003 0.000 1.015 172 S CB 0.454 63.725 63.200 0.119 0.000 0.912 172 S HN 0.202 nan 8.310 nan 0.000 0.541 173 K N 1.468 121.840 120.400 -0.047 0.000 2.211 173 K HA -0.015 4.304 4.320 -0.000 0.000 0.203 173 K C -0.400 175.911 176.600 -0.480 0.000 1.050 173 K CA 1.186 57.273 56.287 -0.332 0.000 0.945 173 K CB -0.248 31.917 32.500 -0.558 0.000 0.732 173 K HN 0.639 nan 8.250 nan 0.000 0.451 174 Y N 1.330 121.738 120.300 0.181 0.000 2.376 174 Y HA 0.188 4.738 4.550 -0.000 0.000 0.340 174 Y C 0.197 176.250 175.900 0.256 0.000 0.965 174 Y CA -1.444 56.798 58.100 0.237 0.000 1.078 174 Y CB 1.293 39.940 38.460 0.312 0.000 1.193 174 Y HN -0.011 nan 8.280 nan 0.000 0.452 175 E N 2.737 123.114 120.200 0.296 0.000 2.242 175 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 175 E C -0.998 175.653 176.600 0.086 0.000 1.002 175 E CA -0.794 55.703 56.400 0.161 0.000 0.841 175 E CB 1.517 31.272 29.700 0.091 0.000 1.109 175 E HN 0.358 nan 8.360 nan 0.000 0.394 176 I N 3.732 124.221 120.570 -0.135 0.000 2.304 176 I HA 0.062 4.231 4.170 -0.000 0.000 0.291 176 I C 0.929 177.007 176.117 -0.066 0.000 1.018 176 I CA -0.407 60.803 61.300 -0.150 0.000 1.260 176 I CB 0.784 38.532 38.000 -0.420 0.000 1.390 176 I HN 0.768 nan 8.210 nan 0.000 0.475 177 L N 4.480 125.705 121.223 0.002 0.000 2.202 177 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 177 L C 0.709 177.573 176.870 -0.011 0.000 1.083 177 L CA 0.682 55.522 54.840 -0.001 0.000 0.790 177 L CB -0.167 41.898 42.059 0.011 0.000 0.942 177 L HN 0.789 nan 8.230 nan 0.000 0.452 178 S N -1.394 114.302 115.700 -0.006 0.000 2.567 178 S HA 0.795 5.265 4.470 -0.000 0.000 0.270 178 S C -1.034 173.557 174.600 -0.014 0.000 1.152 178 S CA -0.483 57.710 58.200 -0.013 0.000 0.835 178 S CB 2.290 65.489 63.200 -0.002 0.000 1.115 178 S HN 0.072 nan 8.310 nan 0.000 0.459 179 A N 1.394 124.198 122.820 -0.025 0.000 2.429 179 A HA 0.872 5.192 4.320 -0.000 0.000 0.289 179 A C -0.281 177.290 177.584 -0.022 0.000 1.043 179 A CA -0.322 51.695 52.037 -0.033 0.000 0.722 179 A CB 1.192 20.157 19.000 -0.059 0.000 1.243 179 A HN 1.785 nan 8.150 nan 0.000 0.415 180 T N -0.193 114.348 114.554 -0.022 0.000 2.906 180 T HA 0.759 5.109 4.350 -0.000 0.000 0.295 180 T C -0.868 173.826 174.700 -0.008 0.000 1.061 180 T CA -0.674 61.423 62.100 -0.005 0.000 1.000 180 T CB 1.702 70.572 68.868 0.003 0.000 1.103 180 T HN 0.990 nan 8.240 nan 0.000 0.486 181 Q N 0.774 120.589 119.800 0.024 0.000 2.303 181 Q HA 0.599 4.938 4.340 -0.000 0.000 0.267 181 Q C -1.529 174.508 176.000 0.062 0.000 1.011 181 Q CA -0.873 54.963 55.803 0.054 0.000 0.740 181 Q CB 1.708 30.529 28.738 0.138 0.000 1.250 181 Q HN 0.627 nan 8.270 nan 0.000 0.458 182 T N 2.134 116.724 114.554 0.061 0.000 2.841 182 T HA 0.373 4.723 4.350 -0.000 0.000 0.285 182 T C -0.582 174.161 174.700 0.072 0.000 0.991 182 T CA -0.721 61.413 62.100 0.057 0.000 0.966 182 T CB 1.533 70.426 68.868 0.042 0.000 0.962 182 T HN 0.562 nan 8.240 nan 0.000 0.438 183 R N 2.674 123.216 120.500 0.070 0.000 2.489 183 R HA 0.231 4.571 4.340 -0.000 0.000 0.287 183 R C -0.484 175.857 176.300 0.069 0.000 1.053 183 R CA 0.234 56.380 56.100 0.076 0.000 1.036 183 R CB 0.405 30.745 30.300 0.067 0.000 0.966 183 R HN 0.640 nan 8.270 nan 0.000 0.432 184 Q N 2.338 122.185 119.800 0.079 0.000 2.397 184 Q HA 0.424 4.763 4.340 -0.000 0.000 0.275 184 Q C -1.435 174.608 176.000 0.071 0.000 1.090 184 Q CA -1.087 54.758 55.803 0.069 0.000 0.809 184 Q CB 3.077 31.855 28.738 0.068 0.000 1.362 184 Q HN 0.361 nan 8.270 nan 0.000 0.431 185 V N 1.768 121.717 119.914 0.058 0.000 2.417 185 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 185 V C -0.669 175.445 176.094 0.035 0.000 1.024 185 V CA -0.681 61.646 62.300 0.044 0.000 0.861 185 V CB 1.541 33.401 31.823 0.063 0.000 0.985 185 V HN 0.669 nan 8.190 nan 0.000 0.436 186 Q N 2.606 122.391 119.800 -0.024 0.000 2.342 186 Q HA 0.590 4.930 4.340 -0.000 0.000 0.267 186 Q C -1.358 174.510 176.000 -0.219 0.000 1.038 186 Q CA -0.405 55.332 55.803 -0.109 0.000 0.832 186 Q CB 1.803 30.433 28.738 -0.181 0.000 1.323 186 Q HN 0.846 nan 8.270 nan 0.000 0.448 187 H N 1.110 120.038 119.070 -0.236 0.000 2.679 187 H HA 0.530 5.087 4.556 0.002 0.000 0.367 187 H C -1.325 173.750 175.328 -0.423 0.000 1.162 187 H CA -0.311 55.643 56.048 -0.157 0.000 1.181 187 H CB 1.182 30.907 29.762 -0.061 0.000 1.693 187 H HN 0.556 nan 8.280 nan 0.000 0.538 188 Y N -0.113 120.232 120.300 0.075 0.000 2.393 188 Y HA 0.146 4.695 4.550 -0.001 0.000 0.341 188 Y C 1.458 177.371 175.900 0.022 0.000 0.988 188 Y CA -0.569 57.517 58.100 -0.024 0.000 1.078 188 Y CB 2.030 40.392 38.460 -0.163 0.000 1.203 188 Y HN 0.767 nan 8.280 nan 0.000 0.453 189 S N -0.569 115.211 115.700 0.134 0.000 2.383 189 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 189 S C 1.950 176.598 174.600 0.081 0.000 1.030 189 S CA 1.442 59.691 58.200 0.081 0.000 1.002 189 S CB -1.217 62.011 63.200 0.046 0.000 0.829 189 S HN 0.933 nan 8.310 nan 0.000 0.467 190 C N 0.775 120.123 119.300 0.079 0.000 2.403 190 C HA 0.192 4.652 4.460 -0.000 0.000 0.282 190 C C 1.212 176.245 174.990 0.072 0.000 1.297 190 C CA -1.087 57.961 59.018 0.050 0.000 1.785 190 C CB -2.155 25.592 27.740 0.012 0.000 1.963 190 C HN 0.641 nan 8.230 nan 0.000 0.507 191 C N 0.514 119.885 119.300 0.119 0.000 2.609 191 C HA 0.540 5.000 4.460 -0.000 0.000 0.313 191 C C -1.498 173.600 174.990 0.180 0.000 1.175 191 C CA -0.561 58.546 59.018 0.147 0.000 1.434 191 C CB 1.640 29.496 27.740 0.193 0.000 2.005 191 C HN 0.303 nan 8.230 nan 0.000 0.471 192 P HA 0.082 nan 4.420 nan 0.000 0.245 192 P C -0.104 177.263 177.300 0.112 0.000 1.203 192 P CA 0.676 63.873 63.100 0.162 0.000 0.792 192 P CB 0.227 32.014 31.700 0.145 0.000 0.997 193 E N 2.393 122.571 120.200 -0.036 0.000 2.373 193 E HA 0.201 4.551 4.350 -0.000 0.000 0.267 193 E C -2.141 174.084 176.600 -0.625 0.000 1.032 193 E CA -2.126 53.949 56.400 -0.542 0.000 0.889 193 E CB -0.678 28.622 29.700 -0.665 0.000 0.984 193 E HN 0.262 nan 8.360 nan 0.000 0.425 194 P HA 0.077 nan 4.420 nan 0.000 0.275 194 P C -1.193 175.680 177.300 -0.712 0.000 1.228 194 P CA -0.099 62.500 63.100 -0.835 0.000 0.786 194 P CB 0.388 31.781 31.700 -0.510 0.000 0.927 195 Y N 1.213 121.309 120.300 -0.341 0.000 2.391 195 Y HA 0.403 4.952 4.550 -0.002 0.000 0.341 195 Y C 0.377 176.252 175.900 -0.042 0.000 0.965 195 Y CA -0.955 57.079 58.100 -0.111 0.000 1.067 195 Y CB 1.740 40.216 38.460 0.026 0.000 1.199 195 Y HN 0.116 nan 8.280 nan 0.000 0.450 196 I N 2.961 123.628 120.570 0.161 0.000 2.493 196 I HA 0.420 4.590 4.170 -0.000 0.000 0.298 196 I C -0.652 175.594 176.117 0.215 0.000 0.998 196 I CA -0.968 60.415 61.300 0.139 0.000 1.137 196 I CB 1.441 39.499 38.000 0.097 0.000 1.310 196 I HN 0.757 nan 8.210 nan 0.000 0.445 197 D N 3.338 123.854 120.400 0.194 0.000 2.570 197 D HA 0.596 5.235 4.640 -0.000 0.000 0.244 197 D C -1.448 174.955 176.300 0.171 0.000 1.178 197 D CA -0.619 53.513 54.000 0.220 0.000 0.881 197 D CB 2.142 43.123 40.800 0.301 0.000 1.453 197 D HN 0.129 nan 8.370 nan 0.000 0.447 198 V N 1.187 121.216 119.914 0.192 0.000 2.409 198 V HA 0.364 4.483 4.120 -0.000 0.000 0.291 198 V C -0.389 175.820 176.094 0.191 0.000 1.020 198 V CA -0.865 61.549 62.300 0.190 0.000 0.848 198 V CB 1.163 33.123 31.823 0.229 0.000 0.990 198 V HN 0.672 nan 8.190 nan 0.000 0.430 199 N N 4.319 123.088 118.700 0.116 0.000 2.420 199 N HA 0.310 5.049 4.740 -0.000 0.000 0.249 199 N C -0.902 174.613 175.510 0.009 0.000 1.033 199 N CA -0.721 52.366 53.050 0.063 0.000 0.944 199 N CB 1.068 39.583 38.487 0.047 0.000 1.113 199 N HN 0.515 nan 8.380 nan 0.000 0.502 200 L N 5.897 127.084 121.223 -0.059 0.000 2.261 200 L HA 0.327 4.666 4.340 -0.000 0.000 0.289 200 L C -1.098 175.686 176.870 -0.143 0.000 1.059 200 L CA -0.339 54.389 54.840 -0.187 0.000 0.816 200 L CB 0.917 42.713 42.059 -0.439 0.000 1.191 200 L HN 0.202 nan 8.230 nan 0.000 0.431 201 V N 6.382 126.248 119.914 -0.080 0.000 2.357 201 V HA 0.467 4.587 4.120 -0.000 0.000 0.284 201 V C -0.229 175.857 176.094 -0.014 0.000 1.018 201 V CA -0.610 61.673 62.300 -0.029 0.000 0.841 201 V CB 1.577 33.399 31.823 -0.001 0.000 0.991 201 V HN 0.486 nan 8.190 nan 0.000 0.437 202 V N 5.645 125.577 119.914 0.029 0.000 2.448 202 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 202 V C -0.088 176.130 176.094 0.205 0.000 1.025 202 V CA -0.935 61.408 62.300 0.072 0.000 0.859 202 V CB 1.918 33.757 31.823 0.026 0.000 0.988 202 V HN 0.792 nan 8.190 nan 0.000 0.431 203 K N 5.634 126.134 120.400 0.167 0.000 2.307 203 K HA 0.729 5.048 4.320 -0.000 0.000 0.263 203 K C -1.038 175.699 176.600 0.229 0.000 0.973 203 K CA -0.281 56.101 56.287 0.158 0.000 0.846 203 K CB 1.707 34.237 32.500 0.049 0.000 1.100 203 K HN 0.660 nan 8.250 nan 0.000 0.438 204 F N 0.063 120.008 119.950 -0.009 0.000 2.645 204 F HA 0.663 5.190 4.527 -0.001 0.000 0.310 204 F C -0.880 174.954 175.800 0.055 0.000 1.102 204 F CA -1.348 56.660 58.000 0.014 0.000 0.952 204 F CB 1.461 40.470 39.000 0.014 0.000 1.326 204 F HN 0.440 nan 8.300 nan 0.000 0.456 205 R N 0.147 120.749 120.500 0.170 0.000 2.817 205 R HA 0.514 4.853 4.340 -0.000 0.000 0.268 205 R C -1.615 174.863 176.300 0.295 0.000 1.027 205 R CA -1.066 55.099 56.100 0.109 0.000 0.928 205 R CB 1.687 32.003 30.300 0.026 0.000 1.228 205 R HN 0.763 nan 8.270 nan 0.000 0.469 206 E N 1.369 121.697 120.200 0.215 0.000 2.384 206 E HA 0.039 4.389 4.350 -0.000 0.000 0.266 206 E C -0.516 176.100 176.600 0.026 0.000 1.012 206 E CA -0.118 56.333 56.400 0.085 0.000 0.901 206 E CB 0.941 30.654 29.700 0.020 0.000 0.967 206 E HN 0.211 nan 8.360 nan 0.000 0.435 207 R N 3.056 123.540 120.500 -0.028 0.000 2.347 207 R HA 0.130 4.470 4.340 -0.000 0.000 0.304 207 R C -0.010 176.269 176.300 -0.035 0.000 1.072 207 R CA -0.054 56.036 56.100 -0.017 0.000 0.980 207 R CB 0.492 30.777 30.300 -0.026 0.000 0.986 207 R HN 0.423 nan 8.270 nan 0.000 0.448 208 R N 0.000 120.489 120.500 -0.019 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 208 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535