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 3eoa_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASKTIS KYLAWYQQKP GKAPKLLIYS DATA SEQUENCE GSTLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ HNEYPLTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 I N 1.403 121.973 120.570 -0.000 0.000 2.328 2 I HA 0.187 4.363 4.170 0.010 0.000 0.287 2 I C -0.225 175.892 176.117 -0.000 0.000 1.012 2 I CA -0.626 60.671 61.300 -0.005 0.000 1.195 2 I CB 1.277 39.262 38.000 -0.026 0.000 1.350 2 I HN 0.058 nan 8.210 nan 0.000 0.464 3 Q N 5.947 125.756 119.800 0.014 0.000 2.307 3 Q HA 0.324 4.670 4.340 0.010 0.000 0.259 3 Q C -0.512 175.503 176.000 0.026 0.000 0.998 3 Q CA 0.103 55.921 55.803 0.025 0.000 0.923 3 Q CB 0.831 29.589 28.738 0.033 0.000 1.196 3 Q HN 0.388 nan 8.270 nan 0.000 0.416 4 M N 2.297 121.912 119.600 0.026 0.000 2.108 4 M HA 0.288 4.773 4.480 0.010 0.000 0.354 4 M C -0.515 175.821 176.300 0.061 0.000 1.229 4 M CA -0.073 55.242 55.300 0.024 0.000 1.081 4 M CB 0.897 33.490 32.600 -0.011 0.000 1.606 4 M HN 0.374 nan 8.290 nan 0.000 0.467 5 T N 3.794 118.391 114.554 0.071 0.000 2.772 5 T HA 0.430 4.786 4.350 0.010 0.000 0.288 5 T C -0.044 174.725 174.700 0.115 0.000 0.994 5 T CA -0.513 61.641 62.100 0.089 0.000 0.951 5 T CB 1.383 70.298 68.868 0.078 0.000 0.933 5 T HN 0.523 nan 8.240 nan 0.000 0.447 6 Q N 1.571 121.450 119.800 0.131 0.000 2.222 6 Q HA 0.669 5.015 4.340 0.010 0.000 0.252 6 Q C -0.800 175.287 176.000 0.145 0.000 0.926 6 Q CA -0.505 55.401 55.803 0.171 0.000 0.899 6 Q CB 1.161 30.014 28.738 0.193 0.000 1.250 6 Q HN 0.584 nan 8.270 nan 0.000 0.441 7 S N 3.019 118.813 115.700 0.157 0.000 2.619 7 S HA 0.513 4.988 4.470 0.010 0.000 0.280 7 S C -2.577 172.084 174.600 0.100 0.000 1.150 7 S CA -0.967 57.301 58.200 0.113 0.000 0.978 7 S CB 1.704 64.962 63.200 0.097 0.000 1.041 7 S HN 0.494 nan 8.310 nan 0.000 0.485 8 P HA 0.464 nan 4.420 nan 0.000 0.297 8 P C 0.344 177.692 177.300 0.080 0.000 1.307 8 P CA -0.556 62.587 63.100 0.072 0.000 0.773 8 P CB 0.742 32.477 31.700 0.058 0.000 1.265 9 S N -1.376 114.367 115.700 0.071 0.000 2.406 9 S HA 0.037 4.513 4.470 0.010 0.000 0.228 9 S C 0.998 175.638 174.600 0.067 0.000 1.020 9 S CA 0.951 59.192 58.200 0.068 0.000 0.965 9 S CB -0.375 62.862 63.200 0.062 0.000 0.798 9 S HN 0.763 nan 8.310 nan 0.000 0.488 10 S N 0.022 115.765 115.700 0.071 0.000 2.588 10 S HA 0.754 5.230 4.470 0.010 0.000 0.269 10 S C -1.379 173.271 174.600 0.082 0.000 1.157 10 S CA -1.116 57.133 58.200 0.083 0.000 0.824 10 S CB 1.746 64.997 63.200 0.085 0.000 1.126 10 S HN 0.299 nan 8.310 nan 0.000 0.464 11 L N -2.156 119.126 121.223 0.099 0.000 2.720 11 L HA 0.988 5.334 4.340 0.010 0.000 0.261 11 L C -1.007 175.930 176.870 0.112 0.000 1.046 11 L CA -0.609 54.284 54.840 0.088 0.000 0.886 11 L CB 1.382 43.480 42.059 0.066 0.000 1.493 11 L HN 0.672 nan 8.230 nan 0.000 0.407 12 S N -0.099 115.659 115.700 0.097 0.000 2.571 12 S HA 0.974 5.450 4.470 0.010 0.000 0.284 12 S C -0.938 173.710 174.600 0.081 0.000 1.128 12 S CA -0.025 58.243 58.200 0.114 0.000 0.970 12 S CB 1.706 64.987 63.200 0.135 0.000 1.039 12 S HN 1.158 nan 8.310 nan 0.000 0.485 13 A N 1.820 124.684 122.820 0.073 0.000 2.515 13 A HA 0.840 5.166 4.320 0.010 0.000 0.298 13 A C -0.250 177.349 177.584 0.025 0.000 1.059 13 A CA -0.632 51.427 52.037 0.037 0.000 0.698 13 A CB 1.703 20.710 19.000 0.012 0.000 1.289 13 A HN 0.618 nan 8.150 nan 0.000 0.404 14 S N 0.016 115.721 115.700 0.008 0.000 2.603 14 S HA 0.438 4.914 4.470 0.010 0.000 0.268 14 S C 0.241 174.827 174.600 -0.024 0.000 1.317 14 S CA -0.370 57.823 58.200 -0.012 0.000 1.012 14 S CB 0.483 63.677 63.200 -0.010 0.000 0.926 14 S HN 0.984 nan 8.310 nan 0.000 0.539 15 V N 3.453 123.345 119.914 -0.036 0.000 2.557 15 V HA 0.373 4.499 4.120 0.010 0.000 0.301 15 V C 1.502 177.574 176.094 -0.036 0.000 1.026 15 V CA 1.358 63.636 62.300 -0.036 0.000 1.137 15 V CB -0.150 31.649 31.823 -0.041 0.000 0.917 15 V HN 1.308 nan 8.190 nan 0.000 0.484 16 G N 3.557 112.331 108.800 -0.044 0.000 2.131 16 G HA2 -0.151 3.815 3.960 0.010 0.000 0.223 16 G HA3 -0.151 3.815 3.960 0.010 0.000 0.223 16 G C -0.282 174.587 174.900 -0.052 0.000 0.990 16 G CA -0.066 45.006 45.100 -0.047 0.000 0.671 16 G HN 0.685 nan 8.290 nan 0.000 0.521 17 D N -0.755 119.612 120.400 -0.056 0.000 2.326 17 D HA 0.593 5.238 4.640 0.010 0.000 0.251 17 D C 0.553 176.804 176.300 -0.083 0.000 1.023 17 D CA -0.654 53.312 54.000 -0.057 0.000 0.966 17 D CB 0.837 41.612 40.800 -0.041 0.000 1.156 17 D HN 0.245 nan 8.370 nan 0.000 0.494 18 R N 0.550 121.001 120.500 -0.080 0.000 2.202 18 R HA 0.416 4.762 4.340 0.010 0.000 0.334 18 R C -1.222 175.013 176.300 -0.108 0.000 1.036 18 R CA -0.404 55.633 56.100 -0.104 0.000 0.878 18 R CB 0.281 30.528 30.300 -0.088 0.000 1.067 18 R HN 0.129 nan 8.270 nan 0.000 0.457 19 V N 4.394 124.217 119.914 -0.152 0.000 2.370 19 V HA 0.300 4.426 4.120 0.010 0.000 0.279 19 V C 0.105 176.087 176.094 -0.188 0.000 1.029 19 V CA -0.609 61.598 62.300 -0.155 0.000 0.870 19 V CB 1.455 33.166 31.823 -0.186 0.000 0.984 19 V HN 0.914 nan 8.190 nan 0.000 0.451 20 T N 3.339 117.810 114.554 -0.139 0.000 2.842 20 T HA 0.697 5.053 4.350 0.010 0.000 0.308 20 T C -0.675 173.956 174.700 -0.116 0.000 1.041 20 T CA -0.385 61.630 62.100 -0.140 0.000 0.964 20 T CB 0.365 69.180 68.868 -0.088 0.000 0.972 20 T HN 0.323 nan 8.240 nan 0.000 0.460 21 I N 4.143 124.601 120.570 -0.187 0.000 2.331 21 I HA 0.403 4.579 4.170 0.010 0.000 0.292 21 I C 0.879 177.008 176.117 0.019 0.000 0.998 21 I CA -0.609 60.629 61.300 -0.104 0.000 1.267 21 I CB 1.760 39.639 38.000 -0.203 0.000 1.386 21 I HN 0.786 nan 8.210 nan 0.000 0.476 22 T N 3.509 118.161 114.554 0.162 0.000 2.794 22 T HA 0.461 4.817 4.350 0.010 0.000 0.280 22 T C -0.735 174.190 174.700 0.376 0.000 0.987 22 T CA -0.579 61.677 62.100 0.261 0.000 0.993 22 T CB 1.176 70.137 68.868 0.154 0.000 0.939 22 T HN 0.605 nan 8.240 nan 0.000 0.449 23 c N 4.838 123.725 118.600 0.478 0.000 2.345 23 c HA 0.826 5.402 4.570 0.010 0.000 0.323 23 c C 0.143 174.399 174.090 0.277 0.000 1.276 23 c CA -0.805 55.705 56.329 0.302 0.000 1.543 23 c CB 0.247 42.790 42.510 0.056 0.000 2.211 23 c HN 1.174 nan 8.230 nan 0.000 0.493 24 R N 3.867 124.479 120.500 0.188 0.000 2.711 24 R HA 0.850 5.196 4.340 0.010 0.000 0.284 24 R C -0.924 175.455 176.300 0.131 0.000 0.968 24 R CA -0.274 55.933 56.100 0.178 0.000 0.924 24 R CB 1.350 31.724 30.300 0.124 0.000 1.162 24 R HN 0.715 nan 8.270 nan 0.000 0.465 25 A N 1.778 124.685 122.820 0.145 0.000 2.324 25 A HA 0.327 4.653 4.320 0.010 0.000 0.330 25 A C 0.929 178.552 177.584 0.065 0.000 1.165 25 A CA -0.375 51.718 52.037 0.093 0.000 0.813 25 A CB 1.574 20.648 19.000 0.123 0.000 1.197 25 A HN 0.984 nan 8.150 nan 0.000 0.484 26 S N 1.216 116.941 115.700 0.041 0.000 2.372 26 S HA -0.122 4.354 4.470 0.010 0.000 0.227 26 S C 0.785 175.404 174.600 0.032 0.000 1.044 26 S CA 2.206 60.426 58.200 0.033 0.000 1.050 26 S CB -0.276 62.938 63.200 0.023 0.000 0.901 26 S HN 0.720 nan 8.310 nan 0.000 0.447 27 K N -0.428 119.991 120.400 0.032 0.000 2.575 27 K HA 0.357 4.683 4.320 0.010 0.000 0.279 27 K C -0.935 175.688 176.600 0.039 0.000 0.969 27 K CA -0.292 56.014 56.287 0.031 0.000 0.868 27 K CB 1.531 34.044 32.500 0.022 0.000 1.457 27 K HN -0.024 nan 8.250 nan 0.000 0.426 28 T N 1.515 116.093 114.554 0.039 0.000 2.720 28 T HA -0.016 4.340 4.350 0.010 0.000 0.255 28 T C 0.643 175.374 174.700 0.051 0.000 1.021 28 T CA 0.925 63.054 62.100 0.048 0.000 1.145 28 T CB -0.239 68.643 68.868 0.023 0.000 1.036 28 T HN 0.482 nan 8.240 nan 0.000 0.479 29 I N 1.894 122.516 120.570 0.087 0.000 3.426 29 I HA 0.391 4.567 4.170 0.010 0.000 0.329 29 I C 0.867 177.013 176.117 0.047 0.000 1.553 29 I CA -0.853 60.477 61.300 0.050 0.000 1.019 29 I CB -0.072 37.920 38.000 -0.014 0.000 1.376 29 I HN 0.614 nan 8.210 nan 0.000 0.525 30 S N 3.115 118.831 115.700 0.025 0.000 4.046 30 S HA -0.344 4.132 4.470 0.010 0.000 0.572 30 S C 1.150 175.739 174.600 -0.019 0.000 2.022 30 S CA 2.380 60.535 58.200 -0.076 0.000 4.201 30 S CB -0.714 62.340 63.200 -0.242 0.000 0.438 30 S HN 0.885 nan 8.310 nan 0.000 0.618 31 K N 0.744 120.970 120.400 -0.290 0.000 2.358 31 K HA 0.254 4.580 4.320 0.010 0.000 0.200 31 K C -0.231 176.251 176.600 -0.197 0.000 1.030 31 K CA 0.187 56.407 56.287 -0.110 0.000 1.097 31 K CB 0.016 32.388 32.500 -0.215 0.000 0.862 31 K HN 0.603 nan 8.250 nan 0.000 0.534 32 Y N 2.093 122.278 120.300 -0.193 0.000 2.724 32 Y HA 0.220 4.776 4.550 0.009 0.000 0.354 32 Y C -0.310 175.107 175.900 -0.806 0.000 1.270 32 Y CA -1.047 56.657 58.100 -0.660 0.000 1.902 32 Y CB 0.129 38.087 38.460 -0.836 0.000 1.981 32 Y HN 0.101 nan 8.280 nan 0.000 0.428 33 L N 1.601 122.606 121.223 -0.364 0.000 2.362 33 L HA 0.917 5.263 4.340 0.010 0.000 0.271 33 L C -0.723 176.089 176.870 -0.098 0.000 1.002 33 L CA -0.573 54.006 54.840 -0.435 0.000 0.818 33 L CB 1.524 42.930 42.059 -1.089 0.000 1.298 33 L HN 0.272 nan 8.230 nan 0.000 0.420 34 A N 3.220 125.948 122.820 -0.154 0.000 2.374 34 A HA 0.748 5.074 4.320 0.010 0.000 0.317 34 A C -2.035 175.341 177.584 -0.346 0.000 1.094 34 A CA -0.455 51.494 52.037 -0.147 0.000 0.765 34 A CB 0.732 19.651 19.000 -0.135 0.000 1.268 34 A HN 0.723 nan 8.150 nan 0.000 0.438 35 W N 0.384 121.629 121.300 -0.091 0.000 2.573 35 W HA 0.660 5.325 4.660 0.009 0.000 0.326 35 W C -1.081 175.348 176.519 -0.149 0.000 1.049 35 W CA 0.048 57.407 57.345 0.024 0.000 1.220 35 W CB 1.400 30.913 29.460 0.088 0.000 1.373 35 W HN 0.599 nan 8.180 nan 0.000 0.507 36 Y N 1.113 121.699 120.300 0.476 0.000 2.485 36 Y HA 0.326 4.881 4.550 0.010 0.000 0.345 36 Y C -0.088 176.006 175.900 0.324 0.000 0.998 36 Y CA -1.401 56.899 58.100 0.334 0.000 1.059 36 Y CB 2.068 40.706 38.460 0.297 0.000 1.234 36 Y HN 0.310 nan 8.280 nan 0.000 0.461 37 Q N 3.238 123.203 119.800 0.275 0.000 2.348 37 Q HA 0.322 4.668 4.340 0.010 0.000 0.265 37 Q C -1.421 174.554 176.000 -0.041 0.000 0.998 37 Q CA -0.757 55.028 55.803 -0.031 0.000 0.831 37 Q CB 1.416 30.098 28.738 -0.094 0.000 1.251 37 Q HN 0.791 nan 8.270 nan 0.000 0.456 38 Q N 4.319 124.058 119.800 -0.102 0.000 2.368 38 Q HA 0.303 4.649 4.340 0.010 0.000 0.263 38 Q C -1.007 174.879 176.000 -0.190 0.000 1.009 38 Q CA -0.658 55.110 55.803 -0.059 0.000 0.818 38 Q CB 1.114 29.911 28.738 0.098 0.000 1.239 38 Q HN 0.497 nan 8.270 nan 0.000 0.464 39 K N 3.624 123.925 120.400 -0.166 0.000 2.126 39 K HA 0.390 4.716 4.320 0.010 0.000 0.257 39 K C -2.454 174.072 176.600 -0.124 0.000 1.007 39 K CA -1.868 54.298 56.287 -0.202 0.000 0.928 39 K CB 0.404 32.832 32.500 -0.121 0.000 1.013 39 K HN 0.470 nan 8.250 nan 0.000 0.473 40 P HA -0.041 nan 4.420 nan 0.000 0.263 40 P C 0.663 177.965 177.300 0.003 0.000 1.195 40 P CA 0.876 63.972 63.100 -0.007 0.000 0.762 40 P CB 0.236 31.990 31.700 0.090 0.000 0.799 41 G N 2.316 111.117 108.800 0.002 0.000 2.257 41 G HA2 -0.288 3.678 3.960 0.010 0.000 0.267 41 G HA3 -0.288 3.678 3.960 0.010 0.000 0.267 41 G C 0.256 175.148 174.900 -0.015 0.000 0.984 41 G CA 0.217 45.316 45.100 -0.002 0.000 0.626 41 G HN 0.538 nan 8.290 nan 0.000 0.540 42 K N 0.418 120.805 120.400 -0.023 0.000 2.168 42 K HA 0.748 5.074 4.320 0.010 0.000 0.239 42 K C 0.526 177.104 176.600 -0.037 0.000 0.999 42 K CA -0.204 56.067 56.287 -0.027 0.000 0.900 42 K CB 1.582 34.066 32.500 -0.025 0.000 1.111 42 K HN 0.416 nan 8.250 nan 0.000 0.452 43 A N 1.976 124.775 122.820 -0.036 0.000 2.322 43 A HA 0.379 4.705 4.320 0.010 0.000 0.269 43 A C -2.279 175.289 177.584 -0.025 0.000 1.094 43 A CA -1.282 50.727 52.037 -0.046 0.000 0.807 43 A CB -0.368 18.607 19.000 -0.041 0.000 1.047 43 A HN 0.370 nan 8.150 nan 0.000 0.487 44 P HA 0.154 nan 4.420 nan 0.000 0.267 44 P C -0.619 176.765 177.300 0.141 0.000 1.200 44 P CA 0.133 63.264 63.100 0.052 0.000 0.772 44 P CB 0.399 32.075 31.700 -0.040 0.000 0.855 45 K N 2.801 123.314 120.400 0.189 0.000 2.376 45 K HA 0.337 4.663 4.320 0.010 0.000 0.257 45 K C -0.638 176.048 176.600 0.143 0.000 0.939 45 K CA -0.799 55.570 56.287 0.136 0.000 0.809 45 K CB 0.994 33.512 32.500 0.029 0.000 1.121 45 K HN 0.427 nan 8.250 nan 0.000 0.425 46 L N 6.779 128.049 121.223 0.078 0.000 2.513 46 L HA 0.013 4.359 4.340 0.010 0.000 0.272 46 L C 0.302 177.118 176.870 -0.089 0.000 1.187 46 L CA 0.441 55.208 54.840 -0.121 0.000 0.895 46 L CB 0.455 42.459 42.059 -0.092 0.000 1.147 46 L HN 0.859 nan 8.230 nan 0.000 0.483 47 L N 5.595 126.760 121.223 -0.097 0.000 2.519 47 L HA 0.291 4.637 4.340 0.010 0.000 0.194 47 L C 0.096 176.977 176.870 0.019 0.000 1.072 47 L CA 0.093 54.889 54.840 -0.074 0.000 0.845 47 L CB 0.344 42.343 42.059 -0.100 0.000 1.138 47 L HN 0.449 nan 8.230 nan 0.000 0.487 48 I N -0.517 120.107 120.570 0.089 0.000 2.730 48 I HA 0.350 4.526 4.170 0.010 0.000 0.298 48 I C -1.146 175.054 176.117 0.137 0.000 1.089 48 I CA -0.657 60.715 61.300 0.120 0.000 1.041 48 I CB 1.990 40.152 38.000 0.270 0.000 1.235 48 I HN 0.053 nan 8.210 nan 0.000 0.423 49 Y N 0.374 120.704 120.300 0.050 0.000 2.644 49 Y HA 0.559 5.114 4.550 0.010 0.000 0.338 49 Y C 0.441 176.457 175.900 0.194 0.000 1.119 49 Y CA -1.556 56.576 58.100 0.054 0.000 1.060 49 Y CB 1.113 39.516 38.460 -0.095 0.000 1.294 49 Y HN 0.556 nan 8.280 nan 0.000 0.472 50 S N 0.991 117.024 115.700 0.555 0.000 3.559 50 S HA -0.082 4.394 4.470 0.010 0.000 0.369 50 S C 1.313 175.997 174.600 0.141 0.000 0.987 50 S CA 1.513 59.950 58.200 0.395 0.000 1.187 50 S CB -1.841 61.608 63.200 0.416 0.000 0.914 50 S HN 2.306 nan 8.310 nan 0.000 0.480 51 G N 0.300 109.192 108.800 0.154 0.000 2.855 51 G HA2 -0.430 3.536 3.960 0.010 0.000 0.231 51 G HA3 -0.430 3.536 3.960 0.010 0.000 0.231 51 G C 0.802 175.823 174.900 0.202 0.000 1.242 51 G CA 1.152 46.385 45.100 0.220 0.000 0.789 51 G HN 1.995 nan 8.290 nan 0.000 0.517 52 S N -1.461 114.283 115.700 0.072 0.000 2.820 52 S HA 0.380 4.856 4.470 0.010 0.000 0.265 52 S C 0.289 174.844 174.600 -0.074 0.000 1.043 52 S CA 1.043 59.260 58.200 0.029 0.000 1.245 52 S CB 0.566 63.782 63.200 0.027 0.000 1.187 52 S HN 0.818 nan 8.310 nan 0.000 0.673 53 T N 3.547 117.963 114.554 -0.230 0.000 2.737 53 T HA 0.452 4.808 4.350 0.010 0.000 0.296 53 T C -0.099 174.378 174.700 -0.372 0.000 0.922 53 T CA -0.248 61.604 62.100 -0.412 0.000 1.079 53 T CB 0.660 69.015 68.868 -0.855 0.000 0.892 53 T HN 0.292 nan 8.240 nan 0.000 0.514 54 L N 3.506 124.636 121.223 -0.155 0.000 2.410 54 L HA 0.219 4.565 4.340 0.010 0.000 0.273 54 L C 0.790 177.667 176.870 0.012 0.000 1.152 54 L CA -0.445 54.368 54.840 -0.045 0.000 0.855 54 L CB 0.793 42.855 42.059 0.005 0.000 1.129 54 L HN 0.599 nan 8.230 nan 0.000 0.463 55 Q N 2.409 122.258 119.800 0.083 0.000 2.394 55 Q HA 0.111 4.457 4.340 0.010 0.000 0.248 55 Q C -0.245 175.803 176.000 0.080 0.000 0.992 55 Q CA -0.260 55.635 55.803 0.153 0.000 0.888 55 Q CB 1.018 29.828 28.738 0.120 0.000 1.257 55 Q HN 0.634 nan 8.270 nan 0.000 0.462 56 S N 1.706 117.453 115.700 0.079 0.000 2.498 56 S HA 0.491 4.967 4.470 0.010 0.000 0.281 56 S C 0.905 175.522 174.600 0.029 0.000 1.265 56 S CA -0.081 58.148 58.200 0.048 0.000 1.071 56 S CB 0.531 63.758 63.200 0.044 0.000 0.894 56 S HN 1.222 nan 8.310 nan 0.000 0.491 57 G N 1.808 110.623 108.800 0.024 0.000 2.307 57 G HA2 -0.229 3.737 3.960 0.010 0.000 0.210 57 G HA3 -0.229 3.737 3.960 0.010 0.000 0.210 57 G C -0.028 174.878 174.900 0.010 0.000 1.005 57 G CA -0.263 44.847 45.100 0.016 0.000 0.634 57 G HN 1.023 nan 8.290 nan 0.000 0.496 58 V N 3.531 123.446 119.914 0.001 0.000 2.508 58 V HA 0.423 4.549 4.120 0.010 0.000 0.281 58 V C -1.358 174.767 176.094 0.051 0.000 1.041 58 V CA -1.028 61.258 62.300 -0.025 0.000 1.016 58 V CB 0.986 32.758 31.823 -0.085 0.000 0.984 58 V HN 0.219 nan 8.190 nan 0.000 0.478 59 P HA 0.058 nan 4.420 nan 0.000 0.266 59 P C 0.806 178.230 177.300 0.207 0.000 1.195 59 P CA 0.030 63.233 63.100 0.171 0.000 0.768 59 P CB 0.485 32.328 31.700 0.238 0.000 0.838 60 S N 2.786 118.555 115.700 0.115 0.000 2.595 60 S HA -0.152 4.324 4.470 0.010 0.000 0.235 60 S C 1.385 176.017 174.600 0.053 0.000 0.974 60 S CA 0.252 58.500 58.200 0.080 0.000 0.942 60 S CB -0.728 62.495 63.200 0.040 0.000 0.766 60 S HN 0.560 nan 8.310 nan 0.000 0.536 61 R N -0.298 120.232 120.500 0.050 0.000 2.280 61 R HA 0.164 4.510 4.340 0.010 0.000 0.207 61 R C -0.484 175.669 176.300 -0.245 0.000 1.043 61 R CA 0.299 56.339 56.100 -0.100 0.000 1.006 61 R CB -0.484 29.725 30.300 -0.150 0.000 0.885 61 R HN 0.402 nan 8.270 nan 0.000 0.467 62 F N 1.038 120.950 119.950 -0.064 0.000 2.408 62 F HA 0.372 4.905 4.527 0.009 0.000 0.344 62 F C 0.237 175.977 175.800 -0.100 0.000 1.112 62 F CA -0.504 57.435 58.000 -0.101 0.000 1.096 62 F CB 1.951 40.911 39.000 -0.068 0.000 1.129 62 F HN -0.084 nan 8.300 nan 0.000 0.486 63 S N 2.195 117.893 115.700 -0.004 0.000 2.614 63 S HA 0.738 5.214 4.470 0.010 0.000 0.275 63 S C -0.533 174.027 174.600 -0.066 0.000 1.161 63 S CA -0.568 57.615 58.200 -0.029 0.000 0.969 63 S CB 1.023 64.190 63.200 -0.055 0.000 1.059 63 S HN 0.921 nan 8.310 nan 0.000 0.482 64 G N 1.973 110.780 108.800 0.012 0.000 2.389 64 G HA2 0.668 4.634 3.960 0.010 0.000 0.328 64 G HA3 0.668 4.634 3.960 0.010 0.000 0.328 64 G C -0.556 174.415 174.900 0.119 0.000 1.133 64 G CA -0.405 44.757 45.100 0.103 0.000 0.891 64 G HN 1.326 nan 8.290 nan 0.000 0.485 65 S N -0.470 115.340 115.700 0.183 0.000 2.541 65 S HA 0.921 5.397 4.470 0.010 0.000 0.271 65 S C -0.268 174.428 174.600 0.160 0.000 1.133 65 S CA 0.036 58.309 58.200 0.123 0.000 0.876 65 S CB 1.820 65.043 63.200 0.040 0.000 1.105 65 S HN 2.551 nan 8.310 nan 0.000 0.470 66 G N 0.208 109.021 108.800 0.022 0.000 2.362 66 G HA2 0.423 4.389 3.960 0.010 0.000 0.656 66 G HA3 0.423 4.389 3.960 0.010 0.000 0.656 66 G C -0.834 173.827 174.900 -0.399 0.000 1.376 66 G CA -0.208 44.732 45.100 -0.266 0.000 0.971 66 G HN 1.841 nan 8.290 nan 0.000 0.636 67 S N -0.295 115.001 115.700 -0.674 0.000 2.543 67 S HA 0.886 5.362 4.470 0.010 0.000 0.271 67 S C 0.802 175.121 174.600 -0.468 0.000 1.148 67 S CA 1.374 59.317 58.200 -0.429 0.000 0.914 67 S CB 1.067 64.156 63.200 -0.185 0.000 1.096 67 S HN 2.966 nan 8.310 nan 0.000 0.471 68 G N 3.325 112.008 108.800 -0.194 0.000 3.298 68 G HA2 -0.284 3.682 3.960 0.010 0.000 0.260 68 G HA3 -0.284 3.682 3.960 0.010 0.000 0.260 68 G C 0.928 175.865 174.900 0.062 0.000 1.681 68 G CA 1.102 46.159 45.100 -0.071 0.000 1.094 68 G HN 1.836 nan 8.290 nan 0.000 0.575 69 T N -2.404 112.123 114.554 -0.046 0.000 2.999 69 T HA 0.344 4.699 4.350 0.010 0.000 0.247 69 T C 0.361 175.111 174.700 0.083 0.000 1.012 69 T CA 1.163 63.322 62.100 0.099 0.000 1.048 69 T CB 0.583 69.481 68.868 0.050 0.000 1.020 69 T HN 0.416 nan 8.240 nan 0.000 0.478 70 D N 1.192 121.478 120.400 -0.192 0.000 2.274 70 D HA 0.532 5.178 4.640 0.010 0.000 0.239 70 D C -1.398 174.663 176.300 -0.399 0.000 1.104 70 D CA -0.142 53.774 54.000 -0.140 0.000 0.840 70 D CB 1.027 41.766 40.800 -0.101 0.000 1.100 70 D HN 0.240 nan 8.370 nan 0.000 0.477 71 F N 0.203 120.214 119.950 0.102 0.000 2.588 71 F HA 0.392 4.924 4.527 0.009 0.000 0.314 71 F C 0.375 176.336 175.800 0.268 0.000 1.069 71 F CA -0.624 57.481 58.000 0.174 0.000 0.931 71 F CB 2.321 41.430 39.000 0.183 0.000 1.260 71 F HN -0.085 nan 8.300 nan 0.000 0.465 72 T N 2.948 117.764 114.554 0.436 0.000 2.928 72 T HA 0.445 4.801 4.350 0.010 0.000 0.296 72 T C -1.473 173.251 174.700 0.039 0.000 1.000 72 T CA -0.447 61.791 62.100 0.230 0.000 0.989 72 T CB 1.641 70.552 68.868 0.071 0.000 1.005 72 T HN 0.441 nan 8.240 nan 0.000 0.442 73 L N 3.579 124.546 121.223 -0.426 0.000 2.276 73 L HA 0.607 4.953 4.340 0.010 0.000 0.286 73 L C -0.272 176.302 176.870 -0.494 0.000 1.061 73 L CA 0.313 54.644 54.840 -0.848 0.000 0.807 73 L CB 0.929 41.845 42.059 -1.905 0.000 1.177 73 L HN 0.673 nan 8.230 nan 0.000 0.429 74 T N 6.772 121.116 114.554 -0.349 0.000 2.842 74 T HA 0.481 4.837 4.350 0.010 0.000 0.308 74 T C 0.044 174.542 174.700 -0.336 0.000 1.041 74 T CA -0.110 61.822 62.100 -0.281 0.000 0.964 74 T CB 0.056 68.817 68.868 -0.177 0.000 0.972 74 T HN 0.414 nan 8.240 nan 0.000 0.460 75 I N 2.464 122.777 120.570 -0.428 0.000 2.294 75 I HA 0.257 4.433 4.170 0.010 0.000 0.295 75 I C 0.788 176.678 176.117 -0.379 0.000 1.098 75 I CA -0.270 60.686 61.300 -0.572 0.000 1.277 75 I CB 0.517 38.091 38.000 -0.710 0.000 1.434 75 I HN 0.433 nan 8.210 nan 0.000 0.498 76 S N 3.830 119.339 115.700 -0.318 0.000 2.525 76 S HA 0.316 4.792 4.470 0.010 0.000 0.278 76 S C 0.294 174.777 174.600 -0.194 0.000 1.234 76 S CA -0.281 57.795 58.200 -0.207 0.000 1.058 76 S CB 0.502 63.611 63.200 -0.152 0.000 0.983 76 S HN 0.733 nan 8.310 nan 0.000 0.495 77 S N 2.108 117.723 115.700 -0.142 0.000 3.681 77 S HA -0.167 4.309 4.470 0.010 0.000 0.473 77 S C -0.322 174.201 174.600 -0.127 0.000 0.830 77 S CA -0.116 58.017 58.200 -0.111 0.000 1.355 77 S CB -1.573 61.575 63.200 -0.087 0.000 0.892 77 S HN 0.765 nan 8.310 nan 0.000 0.649 78 L N 2.325 123.476 121.223 -0.121 0.000 2.514 78 L HA 0.210 4.556 4.340 0.010 0.000 0.280 78 L C 0.556 177.394 176.870 -0.053 0.000 1.223 78 L CA 1.358 56.136 54.840 -0.103 0.000 0.864 78 L CB 0.458 42.476 42.059 -0.069 0.000 1.118 78 L HN 0.525 nan 8.230 nan 0.000 0.494 79 Q N 5.686 125.475 119.800 -0.020 0.000 2.387 79 Q HA 0.390 4.736 4.340 0.010 0.000 0.273 79 Q C -1.892 174.133 176.000 0.041 0.000 1.089 79 Q CA -1.783 54.026 55.803 0.011 0.000 0.824 79 Q CB 1.518 30.273 28.738 0.029 0.000 1.367 79 Q HN 0.414 nan 8.270 nan 0.000 0.443 80 P HA -0.194 nan 4.420 nan 0.000 0.217 80 P C 0.208 177.556 177.300 0.079 0.000 1.148 80 P CA 1.515 64.629 63.100 0.022 0.000 0.828 80 P CB 0.438 32.127 31.700 -0.017 0.000 0.783 81 E N -0.173 120.079 120.200 0.087 0.000 2.338 81 E HA -0.114 4.242 4.350 0.010 0.000 0.197 81 E C 1.109 177.810 176.600 0.169 0.000 1.007 81 E CA 0.778 57.247 56.400 0.115 0.000 0.849 81 E CB -0.861 28.897 29.700 0.096 0.000 0.774 81 E HN 0.277 nan 8.360 nan 0.000 0.506 82 D N 0.052 120.570 120.400 0.196 0.000 2.336 82 D HA -0.017 4.629 4.640 0.010 0.000 0.229 82 D C -0.480 175.997 176.300 0.294 0.000 1.061 82 D CA -0.017 54.153 54.000 0.283 0.000 0.875 82 D CB -0.345 40.599 40.800 0.239 0.000 0.904 82 D HN 0.142 nan 8.370 nan 0.000 0.525 83 F N 1.934 121.942 119.950 0.096 0.000 2.502 83 F HA 0.398 4.931 4.527 0.009 0.000 0.371 83 F C -0.171 175.630 175.800 0.001 0.000 1.083 83 F CA -0.742 57.293 58.000 0.059 0.000 1.174 83 F CB 0.273 39.278 39.000 0.007 0.000 1.096 83 F HN -0.053 nan 8.300 nan 0.000 0.545 84 A N 3.612 126.004 122.820 -0.713 0.000 1.853 84 A HA 0.296 4.622 4.320 0.010 0.000 0.260 84 A C -0.119 176.999 177.584 -0.777 0.000 0.973 84 A CA -0.635 50.897 52.037 -0.842 0.000 0.811 84 A CB -0.932 17.715 19.000 -0.589 0.000 0.795 84 A HN 0.750 nan 8.150 nan 0.000 0.331 85 T N 2.775 117.011 114.554 -0.531 0.000 2.781 85 T HA 0.123 4.479 4.350 0.010 0.000 0.270 85 T C -0.248 174.134 174.700 -0.529 0.000 1.022 85 T CA 1.520 63.376 62.100 -0.406 0.000 1.144 85 T CB -0.532 68.135 68.868 -0.334 0.000 1.039 85 T HN 0.389 nan 8.240 nan 0.000 0.494 86 Y N 1.648 121.863 120.300 -0.141 0.000 2.331 86 Y HA 0.484 5.039 4.550 0.009 0.000 0.338 86 Y C -0.080 175.834 175.900 0.024 0.000 0.992 86 Y CA -0.966 57.170 58.100 0.059 0.000 1.121 86 Y CB 1.066 39.622 38.460 0.160 0.000 1.184 86 Y HN 0.571 nan 8.280 nan 0.000 0.469 87 Y N 2.032 122.624 120.300 0.486 0.000 2.409 87 Y HA 0.531 5.086 4.550 0.009 0.000 0.339 87 Y C 0.208 176.370 175.900 0.436 0.000 1.033 87 Y CA -1.141 57.204 58.100 0.409 0.000 1.094 87 Y CB 1.488 40.117 38.460 0.281 0.000 1.210 87 Y HN 0.751 nan 8.280 nan 0.000 0.456 88 c N 3.143 121.904 118.600 0.268 0.000 2.397 88 c HA 0.778 5.354 4.570 0.010 0.000 0.343 88 c C -0.822 173.215 174.090 -0.088 0.000 1.188 88 c CA -0.348 55.793 56.329 -0.314 0.000 1.992 88 c CB 1.453 43.308 42.510 -1.092 0.000 2.358 88 c HN 0.904 nan 8.230 nan 0.000 0.518 89 Q N 1.931 121.591 119.800 -0.233 0.000 2.315 89 Q HA 0.416 4.762 4.340 0.010 0.000 0.273 89 Q C -1.457 174.365 176.000 -0.296 0.000 1.053 89 Q CA -0.093 55.514 55.803 -0.326 0.000 0.817 89 Q CB 2.228 30.703 28.738 -0.438 0.000 1.326 89 Q HN 0.956 nan 8.270 nan 0.000 0.423 90 Q N 1.851 121.466 119.800 -0.308 0.000 2.279 90 Q HA 0.272 4.618 4.340 0.010 0.000 0.256 90 Q C -0.810 175.084 176.000 -0.176 0.000 0.937 90 Q CA 0.048 55.696 55.803 -0.259 0.000 0.933 90 Q CB 0.508 29.104 28.738 -0.236 0.000 1.189 90 Q HN 0.693 nan 8.270 nan 0.000 0.417 91 H N 0.465 119.406 119.070 -0.214 0.000 2.505 91 H HA 0.399 4.960 4.556 0.010 0.000 0.260 91 H C -0.332 174.864 175.328 -0.221 0.000 1.232 91 H CA -0.613 55.292 56.048 -0.238 0.000 0.991 91 H CB 0.159 29.797 29.762 -0.206 0.000 1.729 91 H HN 0.814 nan 8.280 nan 0.000 0.561 92 N N 0.875 119.431 118.700 -0.239 0.000 2.463 92 N HA -0.021 4.725 4.740 0.010 0.000 0.183 92 N C -0.205 175.196 175.510 -0.182 0.000 1.064 92 N CA 0.382 53.343 53.050 -0.149 0.000 0.879 92 N CB 0.959 39.433 38.487 -0.022 0.000 1.148 92 N HN 0.755 nan 8.380 nan 0.000 0.451 93 E N -0.960 119.097 120.200 -0.238 0.000 2.433 93 E HA 0.213 4.569 4.350 0.010 0.000 0.278 93 E C -1.657 174.752 176.600 -0.319 0.000 0.976 93 E CA -0.862 55.400 56.400 -0.230 0.000 0.793 93 E CB 0.768 30.428 29.700 -0.066 0.000 1.311 93 E HN -0.005 nan 8.360 nan 0.000 0.460 94 Y N 0.858 121.142 120.300 -0.027 0.000 2.310 94 Y HA 0.366 4.922 4.550 0.010 0.000 0.326 94 Y C -1.623 174.266 175.900 -0.019 0.000 1.151 94 Y CA -1.620 56.465 58.100 -0.026 0.000 1.195 94 Y CB 0.598 39.044 38.460 -0.023 0.000 1.210 94 Y HN 0.412 nan 8.280 nan 0.000 0.483 95 P HA 0.164 nan 4.420 nan 0.000 0.274 95 P C -1.032 176.278 177.300 0.017 0.000 1.246 95 P CA -0.420 62.761 63.100 0.136 0.000 0.795 95 P CB 0.950 32.701 31.700 0.085 0.000 1.006 96 L N 1.258 122.478 121.223 -0.004 0.000 2.360 96 L HA 0.283 4.629 4.340 0.010 0.000 0.276 96 L C 0.990 177.778 176.870 -0.137 0.000 1.121 96 L CA -0.170 54.584 54.840 -0.142 0.000 0.845 96 L CB -0.024 41.935 42.059 -0.166 0.000 1.143 96 L HN 0.489 nan 8.230 nan 0.000 0.452 97 T N -0.618 113.816 114.554 -0.200 0.000 2.856 97 T HA 0.658 5.014 4.350 0.010 0.000 0.283 97 T C -0.448 174.111 174.700 -0.235 0.000 1.008 97 T CA -0.628 61.405 62.100 -0.111 0.000 0.997 97 T CB 1.419 70.263 68.868 -0.039 0.000 0.992 97 T HN 0.151 nan 8.240 nan 0.000 0.454 98 F N 0.709 120.629 119.950 -0.051 0.000 2.411 98 F HA 0.690 5.222 4.527 0.009 0.000 0.324 98 F C 1.566 177.375 175.800 0.014 0.000 1.086 98 F CA -0.252 57.726 58.000 -0.037 0.000 1.028 98 F CB 0.863 39.808 39.000 -0.092 0.000 1.284 98 F HN 0.944 nan 8.300 nan 0.000 0.501 99 G N 0.042 109.008 108.800 0.278 0.000 2.529 99 G HA2 0.214 4.180 3.960 0.010 0.000 0.234 99 G HA3 0.214 4.180 3.960 0.010 0.000 0.234 99 G C 0.264 175.338 174.900 0.290 0.000 1.527 99 G CA 0.083 45.318 45.100 0.225 0.000 1.062 99 G HN 0.597 nan 8.290 nan 0.000 0.558 100 Q N -0.967 118.995 119.800 0.270 0.000 2.157 100 Q HA 0.357 4.703 4.340 0.010 0.000 0.235 100 Q C 0.588 176.727 176.000 0.232 0.000 0.803 100 Q CA 0.887 56.846 55.803 0.261 0.000 0.967 100 Q CB 0.635 29.467 28.738 0.157 0.000 1.150 100 Q HN 1.915 nan 8.270 nan 0.000 0.482 101 G N 1.691 110.541 108.800 0.084 0.000 2.719 101 G HA2 -0.101 3.865 3.960 0.010 0.000 0.686 101 G HA3 -0.101 3.865 3.960 0.010 0.000 0.686 101 G C -0.560 174.278 174.900 -0.104 0.000 1.201 101 G CA -0.260 44.622 45.100 -0.363 0.000 0.768 101 G HN 0.651 nan 8.290 nan 0.000 0.629 102 T N -0.705 113.812 114.554 -0.063 0.000 2.847 102 T HA 0.680 5.036 4.350 0.010 0.000 0.291 102 T C -0.074 174.660 174.700 0.057 0.000 0.998 102 T CA -0.742 61.388 62.100 0.049 0.000 0.967 102 T CB 1.360 70.303 68.868 0.126 0.000 0.954 102 T HN 0.663 nan 8.240 nan 0.000 0.441 103 K N 2.771 123.201 120.400 0.050 0.000 2.383 103 K HA 0.452 4.778 4.320 0.010 0.000 0.286 103 K C -0.448 176.249 176.600 0.160 0.000 1.051 103 K CA -0.353 55.984 56.287 0.083 0.000 0.974 103 K CB 0.891 33.458 32.500 0.112 0.000 0.968 103 K HN 0.514 nan 8.250 nan 0.000 0.475 104 V N 3.885 123.928 119.914 0.214 0.000 2.313 104 V HA 0.189 4.315 4.120 0.010 0.000 0.278 104 V C -0.070 176.226 176.094 0.337 0.000 1.017 104 V CA -0.613 61.844 62.300 0.262 0.000 0.823 104 V CB 0.936 32.966 31.823 0.345 0.000 1.010 104 V HN 0.717 nan 8.190 nan 0.000 0.443 105 E N 3.779 124.157 120.200 0.295 0.000 2.232 105 E HA 0.656 5.012 4.350 0.010 0.000 0.264 105 E C -0.912 175.812 176.600 0.207 0.000 0.973 105 E CA -0.701 55.888 56.400 0.316 0.000 0.849 105 E CB 2.387 32.264 29.700 0.296 0.000 1.198 105 E HN 0.561 nan 8.360 nan 0.000 0.407 106 I N 1.989 122.646 120.570 0.146 0.000 2.355 106 I HA 0.249 4.425 4.170 0.010 0.000 0.288 106 I C -0.238 175.878 176.117 -0.003 0.000 0.999 106 I CA -0.679 60.650 61.300 0.048 0.000 1.163 106 I CB 1.192 39.179 38.000 -0.022 0.000 1.316 106 I HN 0.171 nan 8.210 nan 0.000 0.454 107 K N 7.204 127.622 120.400 0.029 0.000 2.368 107 K HA 0.386 4.712 4.320 0.010 0.000 0.282 107 K C -0.101 176.386 176.600 -0.188 0.000 1.035 107 K CA -0.188 56.111 56.287 0.020 0.000 0.973 107 K CB 0.991 33.544 32.500 0.089 0.000 0.957 107 K HN 0.665 nan 8.250 nan 0.000 0.474 108 R N -0.488 119.766 120.500 -0.410 0.000 3.041 108 R HA 0.346 4.692 4.340 0.010 0.000 0.254 108 R C -0.772 175.448 176.300 -0.134 0.000 1.244 108 R CA -0.984 54.918 56.100 -0.331 0.000 1.023 108 R CB 0.075 30.093 30.300 -0.470 0.000 1.332 108 R HN 0.493 nan 8.270 nan 0.000 0.463 109 T N -0.644 113.871 114.554 -0.066 0.000 2.913 109 T HA 0.326 4.682 4.350 0.010 0.000 0.297 109 T C 0.575 175.371 174.700 0.160 0.000 1.029 109 T CA -0.844 61.287 62.100 0.051 0.000 1.104 109 T CB 1.023 69.910 68.868 0.031 0.000 0.964 109 T HN 0.327 nan 8.240 nan 0.000 0.532 110 V N 2.149 122.187 119.914 0.207 0.000 2.557 110 V HA 0.402 4.528 4.120 0.010 0.000 0.301 110 V C 0.802 177.040 176.094 0.240 0.000 1.026 110 V CA 0.036 62.495 62.300 0.266 0.000 1.137 110 V CB -0.703 31.220 31.823 0.167 0.000 0.917 110 V HN 1.227 nan 8.190 nan 0.000 0.484 111 A N 4.709 127.726 122.820 0.328 0.000 2.356 111 A HA 0.842 5.168 4.320 0.010 0.000 0.310 111 A C 0.083 177.821 177.584 0.256 0.000 1.075 111 A CA -0.290 51.896 52.037 0.248 0.000 0.746 111 A CB 1.336 20.465 19.000 0.215 0.000 1.221 111 A HN 1.336 nan 8.150 nan 0.000 0.443 112 A N 4.202 127.118 122.820 0.160 0.000 2.409 112 A HA 0.659 4.985 4.320 0.010 0.000 0.262 112 A C -2.277 175.313 177.584 0.010 0.000 1.113 112 A CA -1.289 50.802 52.037 0.090 0.000 0.790 112 A CB -0.343 18.693 19.000 0.060 0.000 1.046 112 A HN 0.596 nan 8.150 nan 0.000 0.496 113 P HA 0.171 nan 4.420 nan 0.000 0.276 113 P C -0.482 176.735 177.300 -0.139 0.000 1.230 113 P CA -0.042 62.969 63.100 -0.149 0.000 0.776 113 P CB 0.927 32.316 31.700 -0.519 0.000 0.888 114 S N 1.590 117.235 115.700 -0.093 0.000 2.489 114 S HA 0.297 4.773 4.470 0.010 0.000 0.277 114 S C 0.254 174.545 174.600 -0.515 0.000 1.230 114 S CA -0.567 57.464 58.200 -0.282 0.000 1.053 114 S CB 0.463 63.570 63.200 -0.154 0.000 0.955 114 S HN 0.215 nan 8.310 nan 0.000 0.488 115 V N 4.682 124.193 119.914 -0.672 0.000 2.398 115 V HA 0.557 4.683 4.120 0.010 0.000 0.286 115 V C -0.793 174.830 176.094 -0.785 0.000 1.026 115 V CA -0.549 61.419 62.300 -0.554 0.000 0.868 115 V CB 0.375 32.006 31.823 -0.320 0.000 0.982 115 V HN 0.758 nan 8.190 nan 0.000 0.443 116 F N 4.513 124.429 119.950 -0.057 0.000 2.551 116 F HA 0.695 5.228 4.527 0.010 0.000 0.316 116 F C -0.221 175.461 175.800 -0.198 0.000 1.089 116 F CA -0.685 57.220 58.000 -0.158 0.000 0.915 116 F CB 2.044 40.951 39.000 -0.155 0.000 1.186 116 F HN 0.325 nan 8.300 nan 0.000 0.456 117 I N 2.391 122.864 120.570 -0.161 0.000 2.569 117 I HA 0.567 4.743 4.170 0.010 0.000 0.296 117 I C -1.750 174.159 176.117 -0.346 0.000 1.028 117 I CA -0.735 60.533 61.300 -0.052 0.000 1.082 117 I CB 1.531 39.637 38.000 0.178 0.000 1.264 117 I HN 0.472 nan 8.210 nan 0.000 0.429 118 F N 7.460 127.504 119.950 0.157 0.000 2.445 118 F HA 0.514 5.046 4.527 0.010 0.000 0.348 118 F C -2.215 173.518 175.800 -0.111 0.000 1.125 118 F CA -2.138 55.860 58.000 -0.004 0.000 0.983 118 F CB 1.059 40.070 39.000 0.017 0.000 1.198 118 F HN 0.250 nan 8.300 nan 0.000 0.436 119 P HA 0.050 nan 4.420 nan 0.000 0.270 119 P C -2.439 174.741 177.300 -0.200 0.000 1.221 119 P CA -0.674 62.099 63.100 -0.546 0.000 0.788 119 P CB -0.010 31.206 31.700 -0.807 0.000 0.904 120 P HA 0.043 nan 4.420 nan 0.000 0.271 120 P C -0.260 176.952 177.300 -0.147 0.000 1.233 120 P CA -0.014 62.933 63.100 -0.255 0.000 0.789 120 P CB 0.197 31.593 31.700 -0.507 0.000 0.951 121 S N -0.191 115.443 115.700 -0.110 0.000 2.610 121 S HA 0.191 4.667 4.470 0.010 0.000 0.273 121 S C 0.589 175.162 174.600 -0.045 0.000 1.274 121 S CA -0.280 57.882 58.200 -0.064 0.000 1.023 121 S CB 0.589 63.756 63.200 -0.055 0.000 0.962 121 S HN 0.237 nan 8.310 nan 0.000 0.523 122 D N 0.886 121.277 120.400 -0.016 0.000 2.219 122 D HA -0.053 4.593 4.640 0.010 0.000 0.205 122 D C 1.697 177.995 176.300 -0.003 0.000 0.970 122 D CA 1.157 55.160 54.000 0.006 0.000 0.851 122 D CB -0.114 40.696 40.800 0.015 0.000 0.943 122 D HN 0.851 nan 8.370 nan 0.000 0.488 123 E N 0.228 120.419 120.200 -0.015 0.000 2.077 123 E HA -0.233 4.123 4.350 0.010 0.000 0.193 123 E C 1.906 178.492 176.600 -0.024 0.000 0.989 123 E CA 0.862 57.251 56.400 -0.018 0.000 0.800 123 E CB 0.080 29.766 29.700 -0.023 0.000 0.746 123 E HN 0.271 nan 8.360 nan 0.000 0.452 124 Q N -0.211 119.566 119.800 -0.038 0.000 2.172 124 Q HA -0.135 4.211 4.340 0.010 0.000 0.200 124 Q C 2.080 178.056 176.000 -0.040 0.000 0.964 124 Q CA 0.483 56.257 55.803 -0.048 0.000 0.855 124 Q CB 0.167 28.859 28.738 -0.076 0.000 0.918 124 Q HN 0.232 nan 8.270 nan 0.000 0.444 125 L N 1.281 122.486 121.223 -0.029 0.000 2.046 125 L HA -0.156 4.190 4.340 0.010 0.000 0.208 125 L C 1.926 178.804 176.870 0.014 0.000 1.077 125 L CA 1.738 56.580 54.840 0.003 0.000 0.747 125 L CB -0.544 41.542 42.059 0.045 0.000 0.896 125 L HN 0.089 nan 8.230 nan 0.000 0.432 126 K N -1.056 119.349 120.400 0.009 0.000 2.589 126 K HA -0.125 4.201 4.320 0.010 0.000 0.195 126 K C 1.752 178.354 176.600 0.004 0.000 1.042 126 K CA 1.078 57.370 56.287 0.009 0.000 0.940 126 K CB -0.140 32.363 32.500 0.004 0.000 0.776 126 K HN 0.346 nan 8.250 nan 0.000 0.487 127 S N -1.800 113.899 115.700 -0.001 0.000 2.632 127 S HA 0.171 4.647 4.470 0.010 0.000 0.237 127 S C 1.005 175.604 174.600 -0.002 0.000 1.037 127 S CA 0.485 58.683 58.200 -0.005 0.000 1.009 127 S CB 0.891 64.083 63.200 -0.014 0.000 0.974 127 S HN 0.387 nan 8.310 nan 0.000 0.544 128 G N 0.451 109.253 108.800 0.005 0.000 2.159 128 G HA2 -0.149 3.817 3.960 0.010 0.000 0.227 128 G HA3 -0.149 3.817 3.960 0.010 0.000 0.227 128 G C 0.044 174.948 174.900 0.007 0.000 0.986 128 G CA 0.113 45.221 45.100 0.013 0.000 0.651 128 G HN 0.795 nan 8.290 nan 0.000 0.523 129 T N -0.173 114.372 114.554 -0.015 0.000 2.900 129 T HA 0.803 5.159 4.350 0.010 0.000 0.295 129 T C -0.337 174.307 174.700 -0.093 0.000 1.044 129 T CA 0.199 62.275 62.100 -0.040 0.000 0.995 129 T CB 2.243 71.084 68.868 -0.046 0.000 1.072 129 T HN 1.555 nan 8.240 nan 0.000 0.473 130 A N 1.667 124.398 122.820 -0.148 0.000 2.332 130 A HA 0.716 5.042 4.320 0.010 0.000 0.300 130 A C -0.283 177.121 177.584 -0.301 0.000 1.153 130 A CA -0.744 51.099 52.037 -0.323 0.000 0.764 130 A CB 0.959 19.602 19.000 -0.596 0.000 1.174 130 A HN 0.648 nan 8.150 nan 0.000 0.467 131 S N 1.411 116.951 115.700 -0.267 0.000 2.438 131 S HA 0.506 4.981 4.470 0.010 0.000 0.316 131 S C -0.197 174.286 174.600 -0.196 0.000 1.084 131 S CA -0.471 57.605 58.200 -0.207 0.000 1.107 131 S CB 1.160 64.282 63.200 -0.131 0.000 0.981 131 S HN 0.588 nan 8.310 nan 0.000 0.466 132 V N 4.138 123.924 119.914 -0.213 0.000 2.394 132 V HA 0.436 4.562 4.120 0.010 0.000 0.282 132 V C -0.132 176.045 176.094 0.138 0.000 1.031 132 V CA -0.699 61.577 62.300 -0.041 0.000 0.881 132 V CB 1.360 33.151 31.823 -0.054 0.000 0.982 132 V HN 0.631 nan 8.190 nan 0.000 0.451 133 V N 4.185 124.322 119.914 0.371 0.000 2.417 133 V HA 0.356 4.482 4.120 0.010 0.000 0.291 133 V C -0.013 176.473 176.094 0.652 0.000 1.024 133 V CA -0.441 62.145 62.300 0.475 0.000 0.861 133 V CB 1.654 33.645 31.823 0.280 0.000 0.985 133 V HN 1.025 nan 8.190 nan 0.000 0.436 134 c N 6.831 125.796 118.600 0.607 0.000 2.355 134 c HA 0.803 5.379 4.570 0.010 0.000 0.332 134 c C -0.441 173.817 174.090 0.279 0.000 1.255 134 c CA -0.546 55.964 56.329 0.301 0.000 1.792 134 c CB 0.555 42.988 42.510 -0.128 0.000 2.300 134 c HN 0.825 nan 8.230 nan 0.000 0.515 135 L N 7.248 128.645 121.223 0.289 0.000 2.349 135 L HA 0.647 4.993 4.340 0.010 0.000 0.278 135 L C -0.963 176.044 176.870 0.228 0.000 0.996 135 L CA -0.133 54.907 54.840 0.334 0.000 0.825 135 L CB 1.291 43.681 42.059 0.552 0.000 1.243 135 L HN 0.641 nan 8.230 nan 0.000 0.412 136 L N 4.710 126.033 121.223 0.167 0.000 2.276 136 L HA 0.537 4.883 4.340 0.010 0.000 0.286 136 L C -0.120 176.941 176.870 0.319 0.000 1.024 136 L CA -0.384 54.504 54.840 0.079 0.000 0.826 136 L CB 0.934 42.873 42.059 -0.199 0.000 1.211 136 L HN 0.620 nan 8.230 nan 0.000 0.422 137 N N 4.176 123.069 118.700 0.321 0.000 2.392 137 N HA 0.198 4.944 4.740 0.010 0.000 0.283 137 N C -0.809 174.894 175.510 0.322 0.000 1.003 137 N CA -0.463 52.803 53.050 0.361 0.000 0.892 137 N CB 1.012 39.768 38.487 0.449 0.000 1.193 137 N HN 0.617 nan 8.380 nan 0.000 0.487 138 N N 2.284 121.126 118.700 0.235 0.000 2.573 138 N HA -0.216 4.530 4.740 0.010 0.000 0.280 138 N C -1.262 174.356 175.510 0.180 0.000 1.187 138 N CA 1.008 54.129 53.050 0.118 0.000 0.717 138 N CB -1.436 37.109 38.487 0.097 0.000 0.899 138 N HN 0.481 nan 8.380 nan 0.000 0.546 139 F N -1.080 118.905 119.950 0.059 0.000 2.620 139 F HA 0.836 5.369 4.527 0.009 0.000 0.320 139 F C -0.807 175.132 175.800 0.232 0.000 1.069 139 F CA -1.316 56.696 58.000 0.019 0.000 0.953 139 F CB 1.527 40.355 39.000 -0.287 0.000 1.322 139 F HN 0.059 nan 8.300 nan 0.000 0.479 140 Y N 1.989 122.468 120.300 0.299 0.000 2.482 140 Y HA 0.520 5.076 4.550 0.010 0.000 0.334 140 Y C -2.833 173.337 175.900 0.449 0.000 1.091 140 Y CA -2.147 56.142 58.100 0.315 0.000 1.027 140 Y CB 2.663 41.224 38.460 0.169 0.000 1.306 140 Y HN 0.508 nan 8.280 nan 0.000 0.446 141 P HA 0.108 nan 4.420 nan 0.000 0.275 141 P C 0.116 177.289 177.300 -0.211 0.000 1.270 141 P CA -0.060 62.548 63.100 -0.819 0.000 0.791 141 P CB 0.919 32.273 31.700 -0.576 0.000 1.089 142 R N -0.108 120.049 120.500 -0.572 0.000 2.241 142 R HA -0.080 4.266 4.340 0.010 0.000 0.224 142 R C 0.296 176.556 176.300 -0.067 0.000 1.101 142 R CA 0.886 56.568 56.100 -0.698 0.000 0.995 142 R CB -0.003 29.530 30.300 -1.278 0.000 0.870 142 R HN 0.520 nan 8.270 nan 0.000 0.463 143 E N 0.765 120.951 120.200 -0.023 0.000 2.089 143 E HA 0.419 4.775 4.350 0.010 0.000 0.284 143 E C -1.080 175.577 176.600 0.095 0.000 1.023 143 E CA -0.326 56.073 56.400 -0.002 0.000 0.819 143 E CB 1.592 31.240 29.700 -0.086 0.000 1.076 143 E HN 0.237 nan 8.360 nan 0.000 0.396 144 A N 3.564 126.425 122.820 0.068 0.000 2.549 144 A HA 0.489 4.815 4.320 0.010 0.000 0.297 144 A C -1.023 176.531 177.584 -0.050 0.000 1.061 144 A CA -0.941 51.100 52.037 0.006 0.000 0.690 144 A CB 1.661 20.552 19.000 -0.182 0.000 1.287 144 A HN 0.514 nan 8.150 nan 0.000 0.402 145 K N 1.150 121.508 120.400 -0.070 0.000 2.156 145 K HA 0.671 4.997 4.320 0.010 0.000 0.271 145 K C -1.472 175.062 176.600 -0.111 0.000 0.995 145 K CA -0.334 55.911 56.287 -0.071 0.000 0.890 145 K CB 1.419 33.883 32.500 -0.060 0.000 1.073 145 K HN 0.434 nan 8.250 nan 0.000 0.454 146 V N 4.187 124.039 119.914 -0.103 0.000 2.444 146 V HA 0.229 4.355 4.120 0.010 0.000 0.294 146 V C -0.978 175.021 176.094 -0.158 0.000 1.022 146 V CA -0.739 61.456 62.300 -0.175 0.000 0.850 146 V CB 1.434 33.147 31.823 -0.184 0.000 0.992 146 V HN 0.774 nan 8.190 nan 0.000 0.426 147 Q N 3.695 123.371 119.800 -0.205 0.000 2.348 147 Q HA 0.415 4.761 4.340 0.010 0.000 0.265 147 Q C -1.464 174.440 176.000 -0.160 0.000 0.998 147 Q CA -0.165 55.568 55.803 -0.116 0.000 0.831 147 Q CB 1.192 29.883 28.738 -0.079 0.000 1.251 147 Q HN 0.684 nan 8.270 nan 0.000 0.456 148 W N 4.143 125.443 121.300 0.001 0.000 2.335 148 W HA 0.408 5.073 4.660 0.009 0.000 0.306 148 W C -0.038 176.470 176.519 -0.019 0.000 1.216 148 W CA -0.483 56.868 57.345 0.010 0.000 1.237 148 W CB 1.016 30.495 29.460 0.032 0.000 1.243 148 W HN 0.301 nan 8.180 nan 0.000 0.493 149 K N 2.663 123.210 120.400 0.244 0.000 2.345 149 K HA 0.576 4.902 4.320 0.010 0.000 0.255 149 K C -1.238 175.359 176.600 -0.004 0.000 0.934 149 K CA -0.963 55.370 56.287 0.076 0.000 0.801 149 K CB 2.394 34.894 32.500 0.000 0.000 1.137 149 K HN 0.095 nan 8.250 nan 0.000 0.424 150 V N 3.591 123.423 119.914 -0.137 0.000 2.325 150 V HA 0.114 4.240 4.120 0.010 0.000 0.280 150 V C -0.332 175.567 176.094 -0.325 0.000 1.016 150 V CA -0.622 61.444 62.300 -0.389 0.000 0.818 150 V CB 0.986 32.508 31.823 -0.501 0.000 1.019 150 V HN 0.919 nan 8.190 nan 0.000 0.434 151 D N 3.970 124.205 120.400 -0.275 0.000 2.772 151 D HA -0.234 4.412 4.640 0.010 0.000 0.233 151 D C 0.846 177.089 176.300 -0.095 0.000 1.143 151 D CA 1.283 55.196 54.000 -0.146 0.000 0.700 151 D CB -0.806 39.951 40.800 -0.072 0.000 1.076 151 D HN 1.012 nan 8.370 nan 0.000 0.430 152 N N -2.441 116.203 118.700 -0.093 0.000 2.782 152 N HA -0.238 4.508 4.740 0.010 0.000 0.251 152 N C -0.035 175.443 175.510 -0.052 0.000 1.101 152 N CA 0.629 53.643 53.050 -0.060 0.000 0.764 152 N CB -0.626 37.834 38.487 -0.045 0.000 1.122 152 N HN 0.422 nan 8.380 nan 0.000 0.561 153 A N 0.929 123.705 122.820 -0.073 0.000 2.249 153 A HA 0.565 4.891 4.320 0.010 0.000 0.314 153 A C 0.235 177.796 177.584 -0.038 0.000 1.290 153 A CA -0.372 51.629 52.037 -0.060 0.000 0.893 153 A CB 0.564 19.511 19.000 -0.088 0.000 1.165 153 A HN 0.210 nan 8.150 nan 0.000 0.530 154 L N 2.468 123.685 121.223 -0.011 0.000 2.499 154 L HA 0.070 4.416 4.340 0.010 0.000 0.273 154 L C 0.351 177.239 176.870 0.030 0.000 1.195 154 L CA 1.007 55.859 54.840 0.019 0.000 0.882 154 L CB 0.398 42.467 42.059 0.016 0.000 1.133 154 L HN 0.590 nan 8.230 nan 0.000 0.483 155 Q N 2.955 122.802 119.800 0.078 0.000 2.372 155 Q HA 0.369 4.715 4.340 0.010 0.000 0.259 155 Q C -0.640 175.415 176.000 0.091 0.000 0.993 155 Q CA -0.130 55.716 55.803 0.072 0.000 0.854 155 Q CB 1.737 30.524 28.738 0.083 0.000 1.231 155 Q HN 0.526 nan 8.270 nan 0.000 0.462 156 S N 0.496 116.227 115.700 0.052 0.000 2.605 156 S HA 0.620 5.096 4.470 0.010 0.000 0.308 156 S C 0.654 175.275 174.600 0.035 0.000 1.113 156 S CA 0.432 58.663 58.200 0.053 0.000 1.049 156 S CB 0.749 63.972 63.200 0.040 0.000 1.001 156 S HN 0.878 nan 8.310 nan 0.000 0.480 157 G N 4.067 112.891 108.800 0.039 0.000 2.194 157 G HA2 -0.225 3.741 3.960 0.010 0.000 0.236 157 G HA3 -0.225 3.741 3.960 0.010 0.000 0.236 157 G C 0.174 175.082 174.900 0.013 0.000 0.987 157 G CA 0.277 45.392 45.100 0.026 0.000 0.635 157 G HN 0.971 nan 8.290 nan 0.000 0.520 158 N N 0.295 118.997 118.700 0.002 0.000 2.401 158 N HA 0.392 5.138 4.740 0.010 0.000 0.264 158 N C -0.081 175.388 175.510 -0.069 0.000 1.238 158 N CA 0.471 53.502 53.050 -0.032 0.000 0.889 158 N CB 0.415 38.875 38.487 -0.045 0.000 1.196 158 N HN 0.338 nan 8.380 nan 0.000 0.511 159 S N -0.278 115.414 115.700 -0.013 0.000 2.599 159 S HA 0.546 5.022 4.470 0.010 0.000 0.287 159 S C -0.836 173.803 174.600 0.065 0.000 1.105 159 S CA -0.831 57.375 58.200 0.011 0.000 0.899 159 S CB 2.430 65.729 63.200 0.164 0.000 1.100 159 S HN 0.185 nan 8.310 nan 0.000 0.482 160 Q N 0.806 120.658 119.800 0.087 0.000 2.289 160 Q HA 0.374 4.720 4.340 0.010 0.000 0.270 160 Q C -1.264 174.810 176.000 0.123 0.000 1.038 160 Q CA -0.532 55.324 55.803 0.088 0.000 0.812 160 Q CB 2.647 31.416 28.738 0.052 0.000 1.300 160 Q HN 0.676 nan 8.270 nan 0.000 0.427 161 E N 0.669 120.938 120.200 0.116 0.000 2.239 161 E HA 0.665 5.021 4.350 0.010 0.000 0.261 161 E C -0.776 175.886 176.600 0.102 0.000 1.016 161 E CA -0.712 55.762 56.400 0.123 0.000 0.882 161 E CB 1.786 31.555 29.700 0.115 0.000 1.190 161 E HN 0.245 nan 8.360 nan 0.000 0.415 162 S N 0.330 116.098 115.700 0.113 0.000 2.540 162 S HA 0.410 4.886 4.470 0.010 0.000 0.275 162 S C -1.213 173.464 174.600 0.128 0.000 1.123 162 S CA -0.710 57.553 58.200 0.105 0.000 0.907 162 S CB 1.678 64.932 63.200 0.091 0.000 1.081 162 S HN 0.267 nan 8.310 nan 0.000 0.476 163 V N 2.159 122.150 119.914 0.127 0.000 2.540 163 V HA 0.514 4.640 4.120 0.010 0.000 0.302 163 V C 0.655 176.840 176.094 0.152 0.000 1.035 163 V CA -0.711 61.683 62.300 0.157 0.000 0.873 163 V CB 1.822 33.730 31.823 0.142 0.000 0.992 163 V HN 0.845 nan 8.190 nan 0.000 0.428 164 T N 3.313 117.955 114.554 0.145 0.000 2.856 164 T HA 0.162 4.518 4.350 0.010 0.000 0.306 164 T C 0.196 174.961 174.700 0.109 0.000 1.062 164 T CA -0.285 61.874 62.100 0.099 0.000 1.083 164 T CB 0.356 69.252 68.868 0.046 0.000 0.984 164 T HN 0.730 nan 8.240 nan 0.000 0.542 165 E N 2.486 122.726 120.200 0.067 0.000 2.374 165 E HA 0.101 4.457 4.350 0.010 0.000 0.260 165 E C 0.347 176.721 176.600 -0.377 0.000 1.101 165 E CA -0.298 56.115 56.400 0.022 0.000 0.907 165 E CB 0.459 30.329 29.700 0.284 0.000 1.014 165 E HN 0.616 nan 8.360 nan 0.000 0.427 166 Q N 1.107 120.298 119.800 -1.016 0.000 2.348 166 Q HA -0.132 4.214 4.340 0.010 0.000 0.331 166 Q C -0.450 175.168 176.000 -0.636 0.000 1.099 166 Q CA 0.729 55.781 55.803 -1.252 0.000 1.021 166 Q CB 0.150 27.891 28.738 -1.661 0.000 1.166 166 Q HN 0.337 nan 8.270 nan 0.000 0.393 167 D N 0.583 120.702 120.400 -0.469 0.000 2.434 167 D HA -0.033 4.613 4.640 0.010 0.000 0.252 167 D C 0.927 177.137 176.300 -0.149 0.000 1.185 167 D CA 0.360 54.224 54.000 -0.227 0.000 0.886 167 D CB 0.769 41.458 40.800 -0.185 0.000 1.148 167 D HN 0.492 nan 8.370 nan 0.000 0.483 168 S N 3.239 118.921 115.700 -0.030 0.000 2.419 168 S HA -0.187 4.289 4.470 0.010 0.000 0.233 168 S C 1.027 175.633 174.600 0.010 0.000 1.016 168 S CA 0.866 59.094 58.200 0.046 0.000 0.974 168 S CB -0.025 63.223 63.200 0.080 0.000 0.786 168 S HN 0.476 nan 8.310 nan 0.000 0.492 169 K N 1.483 121.871 120.400 -0.020 0.000 3.590 169 K HA 0.169 4.495 4.320 0.010 0.000 0.170 169 K C 1.601 178.169 176.600 -0.052 0.000 1.138 169 K CA 0.152 56.426 56.287 -0.023 0.000 1.560 169 K CB -0.811 31.680 32.500 -0.015 0.000 2.149 169 K HN 0.130 nan 8.250 nan 0.000 0.487 170 D N 0.995 121.364 120.400 -0.051 0.000 6.119 170 D HA -0.362 4.284 4.640 0.010 0.000 0.198 170 D C 0.154 176.387 176.300 -0.112 0.000 1.748 170 D CA 2.639 56.599 54.000 -0.067 0.000 0.819 170 D CB -0.378 40.393 40.800 -0.048 0.000 0.813 170 D HN 0.364 nan 8.370 nan 0.000 0.760 171 S N -2.153 113.450 115.700 -0.161 0.000 2.990 171 S HA -0.151 4.325 4.470 0.010 0.000 0.273 171 S C 0.461 174.872 174.600 -0.316 0.000 1.323 171 S CA 1.108 59.158 58.200 -0.251 0.000 1.084 171 S CB -2.070 60.980 63.200 -0.250 0.000 1.323 171 S HN 1.020 nan 8.310 nan 0.000 0.682 172 T N -1.328 113.067 114.554 -0.266 0.000 2.892 172 T HA 0.802 5.158 4.350 0.010 0.000 0.280 172 T C -0.336 174.088 174.700 -0.459 0.000 1.004 172 T CA -0.530 61.451 62.100 -0.199 0.000 0.950 172 T CB 1.026 69.835 68.868 -0.099 0.000 1.309 172 T HN 0.179 nan 8.240 nan 0.000 0.592 173 Y N -1.057 118.976 120.300 -0.445 0.000 2.570 173 Y HA 0.646 5.202 4.550 0.010 0.000 0.345 173 Y C 0.140 175.623 175.900 -0.696 0.000 1.014 173 Y CA -0.842 56.887 58.100 -0.619 0.000 1.063 173 Y CB 2.786 40.746 38.460 -0.834 0.000 1.272 173 Y HN 0.737 nan 8.280 nan 0.000 0.477 174 S N 1.934 117.562 115.700 -0.120 0.000 2.536 174 S HA 0.690 5.166 4.470 0.010 0.000 0.287 174 S C -1.716 173.063 174.600 0.298 0.000 1.101 174 S CA -0.709 57.585 58.200 0.157 0.000 0.950 174 S CB 1.740 65.017 63.200 0.129 0.000 1.056 174 S HN 0.545 nan 8.310 nan 0.000 0.481 175 L N 2.018 123.508 121.223 0.445 0.000 2.381 175 L HA 0.801 5.147 4.340 0.010 0.000 0.268 175 L C -0.805 176.200 176.870 0.225 0.000 0.997 175 L CA -0.137 54.894 54.840 0.318 0.000 0.818 175 L CB 2.054 44.316 42.059 0.337 0.000 1.310 175 L HN 0.664 nan 8.230 nan 0.000 0.416 176 S N 2.723 118.534 115.700 0.184 0.000 2.756 176 S HA 0.496 4.972 4.470 0.010 0.000 0.303 176 S C -1.014 173.698 174.600 0.187 0.000 1.135 176 S CA -0.397 57.911 58.200 0.180 0.000 1.066 176 S CB 1.365 64.651 63.200 0.144 0.000 1.008 176 S HN 0.641 nan 8.310 nan 0.000 0.482 177 S N 3.164 119.011 115.700 0.244 0.000 2.489 177 S HA 0.698 5.174 4.470 0.010 0.000 0.291 177 S C -0.602 174.245 174.600 0.411 0.000 1.151 177 S CA -0.290 58.113 58.200 0.337 0.000 1.082 177 S CB 0.952 64.403 63.200 0.419 0.000 1.019 177 S HN 0.749 nan 8.310 nan 0.000 0.492 178 T N 5.137 119.849 114.554 0.265 0.000 2.864 178 T HA 0.335 4.691 4.350 0.010 0.000 0.310 178 T C -0.765 173.861 174.700 -0.124 0.000 1.040 178 T CA -0.387 61.771 62.100 0.095 0.000 0.977 178 T CB 0.666 69.556 68.868 0.037 0.000 0.976 178 T HN 0.479 nan 8.240 nan 0.000 0.459 179 L N 4.375 125.297 121.223 -0.502 0.000 2.281 179 L HA 0.514 4.860 4.340 0.010 0.000 0.285 179 L C -0.106 176.505 176.870 -0.432 0.000 1.074 179 L CA 0.461 54.828 54.840 -0.788 0.000 0.817 179 L CB 0.593 41.594 42.059 -1.764 0.000 1.168 179 L HN 0.539 nan 8.230 nan 0.000 0.434 180 T N 6.155 120.547 114.554 -0.270 0.000 2.792 180 T HA 0.736 5.092 4.350 0.010 0.000 0.280 180 T C -0.592 174.036 174.700 -0.119 0.000 0.990 180 T CA -0.367 61.630 62.100 -0.172 0.000 0.960 180 T CB 1.216 70.016 68.868 -0.113 0.000 0.939 180 T HN 0.325 nan 8.240 nan 0.000 0.439 181 L N 1.321 122.489 121.223 -0.091 0.000 2.341 181 L HA 0.613 4.959 4.340 0.010 0.000 0.254 181 L C 0.421 177.295 176.870 0.007 0.000 1.040 181 L CA -0.874 53.958 54.840 -0.012 0.000 0.837 181 L CB 1.790 43.889 42.059 0.066 0.000 1.425 181 L HN 0.594 nan 8.230 nan 0.000 0.414 182 S N -0.603 115.127 115.700 0.052 0.000 2.608 182 S HA 0.186 4.662 4.470 0.010 0.000 0.261 182 S C 0.908 175.574 174.600 0.110 0.000 1.314 182 S CA -0.628 57.608 58.200 0.060 0.000 0.992 182 S CB 0.865 64.104 63.200 0.064 0.000 0.935 182 S HN 0.594 nan 8.310 nan 0.000 0.564 183 K N 0.859 121.319 120.400 0.100 0.000 2.001 183 K HA -0.119 4.207 4.320 0.010 0.000 0.208 183 K C 2.309 179.012 176.600 0.172 0.000 1.048 183 K CA 1.167 57.548 56.287 0.157 0.000 0.932 183 K CB -0.736 31.828 32.500 0.106 0.000 0.715 183 K HN 0.692 nan 8.250 nan 0.000 0.437 184 A N 1.917 124.802 122.820 0.110 0.000 1.881 184 A HA -0.284 4.042 4.320 0.010 0.000 0.219 184 A C 1.778 179.430 177.584 0.113 0.000 1.215 184 A CA 2.515 54.603 52.037 0.085 0.000 0.648 184 A CB -1.025 18.011 19.000 0.059 0.000 0.832 184 A HN 0.435 nan 8.150 nan 0.000 0.455 185 D N -2.281 118.214 120.400 0.159 0.000 2.104 185 D HA -0.160 4.486 4.640 0.010 0.000 0.194 185 D C 1.744 178.279 176.300 0.392 0.000 0.994 185 D CA 1.712 55.859 54.000 0.246 0.000 0.830 185 D CB -0.359 40.570 40.800 0.216 0.000 0.959 185 D HN 0.604 nan 8.370 nan 0.000 0.452 186 Y N 1.480 121.913 120.300 0.222 0.000 2.145 186 Y HA -0.099 4.457 4.550 0.010 0.000 0.286 186 Y C 1.614 177.682 175.900 0.279 0.000 1.145 186 Y CA 1.468 59.733 58.100 0.275 0.000 1.148 186 Y CB -0.206 38.307 38.460 0.088 0.000 0.981 186 Y HN -0.041 nan 8.280 nan 0.000 0.507 187 E N -0.317 119.881 120.200 -0.003 0.000 2.512 187 E HA -0.076 4.280 4.350 0.010 0.000 0.195 187 E C 1.429 177.976 176.600 -0.090 0.000 1.083 187 E CA 0.125 56.450 56.400 -0.126 0.000 0.873 187 E CB 0.072 29.752 29.700 -0.033 0.000 0.897 187 E HN 0.264 nan 8.360 nan 0.000 0.514 188 K N -0.700 119.650 120.400 -0.083 0.000 2.361 188 K HA 0.099 4.425 4.320 0.010 0.000 0.194 188 K C -0.482 175.811 176.600 -0.512 0.000 1.032 188 K CA 0.341 56.453 56.287 -0.291 0.000 1.048 188 K CB 0.427 32.705 32.500 -0.370 0.000 0.842 188 K HN 0.085 nan 8.250 nan 0.000 0.526 189 H N -1.841 117.214 119.070 -0.025 0.000 2.797 189 H HA 0.292 4.854 4.556 0.010 0.000 0.372 189 H C 0.245 175.534 175.328 -0.064 0.000 1.168 189 H CA -0.840 55.157 56.048 -0.086 0.000 1.163 189 H CB 2.075 31.724 29.762 -0.188 0.000 1.778 189 H HN -0.197 nan 8.280 nan 0.000 0.551 190 K N 0.540 120.939 120.400 -0.001 0.000 2.266 190 K HA 0.240 4.566 4.320 0.010 0.000 0.209 190 K C -0.466 176.109 176.600 -0.042 0.000 1.065 190 K CA 0.275 56.570 56.287 0.014 0.000 0.946 190 K CB 0.634 33.132 32.500 -0.003 0.000 1.069 190 K HN 0.293 nan 8.250 nan 0.000 0.472 191 V N 3.201 123.004 119.914 -0.184 0.000 2.405 191 V HA 0.183 4.309 4.120 0.010 0.000 0.264 191 V C -1.067 174.768 176.094 -0.433 0.000 1.048 191 V CA -0.306 61.864 62.300 -0.217 0.000 0.966 191 V CB -0.004 31.732 31.823 -0.144 0.000 1.015 191 V HN 0.165 nan 8.190 nan 0.000 0.477 192 Y N 3.372 123.438 120.300 -0.391 0.000 2.334 192 Y HA 0.714 5.270 4.550 0.010 0.000 0.336 192 Y C 0.397 176.136 175.900 -0.269 0.000 0.960 192 Y CA -0.320 57.561 58.100 -0.364 0.000 1.164 192 Y CB 1.781 39.858 38.460 -0.638 0.000 1.155 192 Y HN 0.731 nan 8.280 nan 0.000 0.478 193 A N 1.863 124.722 122.820 0.065 0.000 2.413 193 A HA 0.732 5.058 4.320 0.010 0.000 0.307 193 A C -1.418 176.142 177.584 -0.040 0.000 1.087 193 A CA -0.728 51.316 52.037 0.012 0.000 0.750 193 A CB 1.299 20.272 19.000 -0.045 0.000 1.296 193 A HN 0.805 nan 8.150 nan 0.000 0.423 194 c N 1.581 120.058 118.600 -0.205 0.000 2.356 194 c HA 0.620 5.196 4.570 0.010 0.000 0.324 194 c C -0.298 173.603 174.090 -0.314 0.000 1.167 194 c CA -0.386 55.654 56.329 -0.483 0.000 1.420 194 c CB -0.513 41.603 42.510 -0.657 0.000 2.036 194 c HN 0.898 nan 8.230 nan 0.000 0.435 195 E N 4.351 124.385 120.200 -0.276 0.000 2.115 195 E HA 0.510 4.866 4.350 0.010 0.000 0.282 195 E C -1.066 175.413 176.600 -0.201 0.000 0.987 195 E CA -0.200 56.087 56.400 -0.190 0.000 0.797 195 E CB 1.159 30.782 29.700 -0.130 0.000 1.086 195 E HN 0.642 nan 8.360 nan 0.000 0.397 196 V N 4.537 124.341 119.914 -0.184 0.000 2.384 196 V HA 0.264 4.390 4.120 0.010 0.000 0.287 196 V C -0.116 175.898 176.094 -0.133 0.000 1.020 196 V CA -0.624 61.565 62.300 -0.185 0.000 0.850 196 V CB 1.766 33.455 31.823 -0.224 0.000 0.987 196 V HN 0.685 nan 8.190 nan 0.000 0.436 197 T N 5.032 119.520 114.554 -0.111 0.000 2.771 197 T HA 0.537 4.893 4.350 0.010 0.000 0.281 197 T C -0.628 174.053 174.700 -0.032 0.000 0.982 197 T CA -0.293 61.764 62.100 -0.072 0.000 0.978 197 T CB 0.628 69.455 68.868 -0.068 0.000 0.930 197 T HN 0.767 nan 8.240 nan 0.000 0.447 198 H N 1.510 120.497 119.070 -0.138 0.000 3.012 198 H HA 0.214 4.776 4.556 0.010 0.000 0.367 198 H C 0.507 175.789 175.328 -0.077 0.000 1.211 198 H CA -0.529 55.439 56.048 -0.134 0.000 1.139 198 H CB 2.144 31.790 29.762 -0.193 0.000 1.838 198 H HN 0.687 nan 8.280 nan 0.000 0.550 199 Q N 2.123 121.521 119.800 -0.669 0.000 2.170 199 Q HA -0.074 4.272 4.340 0.010 0.000 0.203 199 Q C 1.369 177.267 176.000 -0.171 0.000 0.976 199 Q CA 1.890 57.463 55.803 -0.383 0.000 0.858 199 Q CB -0.182 28.310 28.738 -0.409 0.000 0.907 199 Q HN 0.839 nan 8.270 nan 0.000 0.433 200 G N 0.451 109.238 108.800 -0.022 0.000 2.511 200 G HA2 0.028 3.994 3.960 0.010 0.000 0.217 200 G HA3 0.028 3.994 3.960 0.010 0.000 0.217 200 G C 0.484 175.454 174.900 0.116 0.000 1.133 200 G CA -0.129 45.081 45.100 0.183 0.000 0.792 200 G HN 0.197 nan 8.290 nan 0.000 0.539 201 L N 1.077 122.357 121.223 0.096 0.000 2.305 201 L HA 0.236 4.582 4.340 0.010 0.000 0.281 201 L C 1.865 178.735 176.870 -0.001 0.000 1.085 201 L CA -0.493 54.365 54.840 0.030 0.000 0.813 201 L CB 1.700 43.764 42.059 0.007 0.000 1.157 201 L HN 0.118 nan 8.230 nan 0.000 0.436 202 S N 1.952 117.648 115.700 -0.005 0.000 2.359 202 S HA -0.106 4.370 4.470 0.010 0.000 0.224 202 S C 0.754 175.341 174.600 -0.021 0.000 1.035 202 S CA 1.476 59.669 58.200 -0.013 0.000 1.018 202 S CB 0.134 63.328 63.200 -0.011 0.000 0.876 202 S HN 0.834 nan 8.310 nan 0.000 0.448 203 S N -0.000 115.684 115.700 -0.026 0.000 2.564 203 S HA 0.690 5.166 4.470 0.010 0.000 0.274 203 S C -3.250 171.325 174.600 -0.042 0.000 1.124 203 S CA -1.580 56.600 58.200 -0.033 0.000 0.869 203 S CB 1.158 64.340 63.200 -0.031 0.000 1.105 203 S HN 0.081 nan 8.310 nan 0.000 0.472 204 P HA 0.118 nan 4.420 nan 0.000 0.264 204 P C -1.022 176.236 177.300 -0.071 0.000 1.173 204 P CA -0.083 62.979 63.100 -0.063 0.000 0.761 204 P CB 0.265 31.927 31.700 -0.063 0.000 0.794 205 V N 3.786 123.646 119.914 -0.091 0.000 2.459 205 V HA 0.370 4.496 4.120 0.010 0.000 0.295 205 V C 0.162 176.186 176.094 -0.117 0.000 1.029 205 V CA -0.121 62.118 62.300 -0.101 0.000 0.874 205 V CB 2.061 33.814 31.823 -0.116 0.000 0.985 205 V HN 0.537 nan 8.190 nan 0.000 0.438 206 T N 5.398 119.891 114.554 -0.102 0.000 2.829 206 T HA 0.548 4.904 4.350 0.010 0.000 0.280 206 T C -0.657 173.988 174.700 -0.093 0.000 0.999 206 T CA -0.863 61.175 62.100 -0.103 0.000 0.983 206 T CB 1.311 70.131 68.868 -0.079 0.000 0.968 206 T HN 0.400 nan 8.240 nan 0.000 0.446 207 K N 2.675 123.018 120.400 -0.096 0.000 2.463 207 K HA 0.618 4.944 4.320 0.010 0.000 0.255 207 K C -0.596 176.009 176.600 0.008 0.000 0.942 207 K CA -0.599 55.656 56.287 -0.052 0.000 0.814 207 K CB 2.089 34.540 32.500 -0.081 0.000 1.122 207 K HN 0.832 nan 8.250 nan 0.000 0.425 208 S N 1.603 117.333 115.700 0.050 0.000 2.704 208 S HA 0.870 5.346 4.470 0.010 0.000 0.296 208 S C -0.629 174.094 174.600 0.206 0.000 1.138 208 S CA -0.891 57.351 58.200 0.070 0.000 0.875 208 S CB 1.326 64.516 63.200 -0.016 0.000 1.151 208 S HN 0.490 nan 8.310 nan 0.000 0.500 209 F N -1.470 118.561 119.950 0.134 0.000 2.678 209 F HA 0.747 5.280 4.527 0.010 0.000 0.308 209 F C -1.732 174.173 175.800 0.175 0.000 1.118 209 F CA -1.125 56.952 58.000 0.129 0.000 0.959 209 F CB 0.655 39.729 39.000 0.124 0.000 1.305 209 F HN 0.430 nan 8.300 nan 0.000 0.443 210 N N 1.751 120.633 118.700 0.303 0.000 2.456 210 N HA 0.369 5.115 4.740 0.010 0.000 0.288 210 N C -0.792 174.937 175.510 0.366 0.000 1.059 210 N CA -0.756 52.423 53.050 0.215 0.000 0.946 210 N CB 1.550 40.113 38.487 0.128 0.000 1.150 210 N HN 0.689 nan 8.380 nan 0.000 0.479 211 R N 0.751 121.437 120.500 0.310 0.000 2.679 211 R HA 0.283 4.629 4.340 0.010 0.000 0.268 211 R C 0.440 176.825 176.300 0.140 0.000 1.044 211 R CA 0.600 56.855 56.100 0.259 0.000 1.105 211 R CB 0.067 30.410 30.300 0.071 0.000 0.989 211 R HN 0.821 nan 8.270 nan 0.000 0.447 212 G N 2.151 111.021 108.800 0.116 0.000 2.324 212 G HA2 -0.279 3.687 3.960 0.010 0.000 0.292 212 G HA3 -0.279 3.687 3.960 0.010 0.000 0.292 212 G C 0.113 175.065 174.900 0.087 0.000 1.079 212 G CA 0.765 45.911 45.100 0.077 0.000 1.026 212 G HN 0.830 nan 8.290 nan 0.000 0.506 213 E N -2.458 117.807 120.200 0.109 0.000 2.271 213 E HA 0.172 4.528 4.350 0.010 0.000 0.286 213 E C 1.074 177.734 176.600 0.100 0.000 1.067 213 E CA 0.039 56.500 56.400 0.102 0.000 2.148 213 E CB -0.453 29.320 29.700 0.122 0.000 2.564 213 E HN 1.289 nan 8.360 nan 0.000 1.137 214 C N 0.000 119.399 119.300 0.166 0.000 2.653 214 C HA 0.000 4.466 4.460 0.010 0.000 0.325 214 C CA 0.000 59.061 59.018 0.072 0.000 1.963 214 C CB 0.000 27.688 27.740 -0.087 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568