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 1hia_1_Y DATA FIRST_RESID 96 DATA SEQUENCE GKDYSHDLML LRLQSPAKIT DAVKVLELPT XQEPEXLGST cEASGWGSIE DATA SEQUENCE PPDFEFPDEI QCVQLTLLQN TFcADAHPDK VTESMLcAYL PGKDTcMGDS DATA SEQUENCE GGPLIcNGXX XXMWQGITSW GHTPcSANKP SIYTKLIFYL DWIDDTITEN DATA SEQUENCE P 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 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 96 G C 0.000 174.778 174.900 -0.204 0.000 0.946 96 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 97 K N -0.046 120.134 120.400 -0.367 0.000 2.550 97 K HA 0.206 4.526 4.320 -0.000 0.000 0.225 97 K C 0.013 176.041 176.600 -0.953 0.000 1.361 97 K CA -0.264 55.640 56.287 -0.640 0.000 0.801 97 K CB -0.393 31.907 32.500 -0.332 0.000 1.698 97 K HN 0.103 nan 8.250 nan 0.000 0.411 98 D N 1.919 122.031 120.400 -0.479 0.000 2.376 98 D HA -0.073 4.567 4.640 -0.000 0.000 0.278 98 D C -0.585 175.566 176.300 -0.248 0.000 1.384 98 D CA 0.279 54.078 54.000 -0.335 0.000 1.033 98 D CB -0.046 40.667 40.800 -0.144 0.000 1.102 98 D HN 0.082 nan 8.370 nan 0.000 0.530 99 Y N 1.376 121.592 120.300 -0.141 0.000 2.882 99 Y HA 0.185 4.735 4.550 -0.000 0.000 0.361 99 Y C 1.059 176.928 175.900 -0.050 0.000 1.058 99 Y CA -0.747 57.275 58.100 -0.130 0.000 1.575 99 Y CB -0.497 37.800 38.460 -0.273 0.000 1.383 99 Y HN 0.042 nan 8.280 nan 0.000 0.515 100 S N 0.371 116.065 115.700 -0.010 0.000 2.603 100 S HA 0.120 4.590 4.470 -0.000 0.000 0.268 100 S C 0.159 174.620 174.600 -0.232 0.000 1.317 100 S CA -0.301 57.759 58.200 -0.232 0.000 1.012 100 S CB 0.152 63.057 63.200 -0.491 0.000 0.926 100 S HN 0.607 nan 8.310 nan 0.000 0.539 101 H N -0.222 118.835 119.070 -0.022 0.000 2.839 101 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 101 H C -0.449 174.705 175.328 -0.289 0.000 1.224 101 H CA 0.561 56.465 56.048 -0.239 0.000 1.144 101 H CB -1.738 27.922 29.762 -0.171 0.000 1.372 101 H HN 0.550 nan 8.280 nan 0.000 0.408 102 D N 1.325 121.651 120.400 -0.124 0.000 2.688 102 D HA 0.305 4.945 4.640 -0.000 0.000 0.228 102 D C 0.693 176.926 176.300 -0.112 0.000 1.116 102 D CA -0.155 53.799 54.000 -0.077 0.000 1.023 102 D CB -0.543 40.263 40.800 0.010 0.000 1.100 102 D HN 0.562 nan 8.370 nan 0.000 0.487 103 L N -1.088 120.021 121.223 -0.190 0.000 2.415 103 L HA 0.760 5.100 4.340 -0.000 0.000 0.256 103 L C -1.152 175.713 176.870 -0.008 0.000 1.010 103 L CA -1.109 53.669 54.840 -0.104 0.000 0.826 103 L CB 2.492 44.450 42.059 -0.169 0.000 1.405 103 L HN -0.005 nan 8.230 nan 0.000 0.410 104 M N 2.259 121.947 119.600 0.148 0.000 2.465 104 M HA 0.588 5.068 4.480 -0.000 0.000 0.284 104 M C -2.309 174.142 176.300 0.253 0.000 1.212 104 M CA -0.419 55.025 55.300 0.239 0.000 0.910 104 M CB 2.519 35.197 32.600 0.130 0.000 1.725 104 M HN 0.742 nan 8.290 nan 0.000 0.477 105 L N 3.491 124.860 121.223 0.242 0.000 2.334 105 L HA 0.693 5.033 4.340 -0.000 0.000 0.273 105 L C -1.448 175.469 176.870 0.078 0.000 1.013 105 L CA -1.028 53.882 54.840 0.116 0.000 0.816 105 L CB 2.000 44.050 42.059 -0.015 0.000 1.278 105 L HN 0.553 nan 8.230 nan 0.000 0.431 106 L N 2.820 124.077 121.223 0.057 0.000 2.385 106 L HA 0.495 4.834 4.340 -0.000 0.000 0.273 106 L C -0.335 176.549 176.870 0.023 0.000 0.990 106 L CA -0.254 54.610 54.840 0.041 0.000 0.821 106 L CB 1.779 43.866 42.059 0.045 0.000 1.279 106 L HN 0.478 nan 8.230 nan 0.000 0.412 107 R N 3.473 123.980 120.500 0.012 0.000 2.294 107 R HA 0.654 4.994 4.340 -0.000 0.000 0.319 107 R C -0.973 175.331 176.300 0.006 0.000 0.984 107 R CA -0.591 55.512 56.100 0.004 0.000 0.861 107 R CB 0.752 31.050 30.300 -0.005 0.000 1.104 107 R HN 0.600 nan 8.270 nan 0.000 0.451 108 L N 4.213 125.440 121.223 0.006 0.000 2.418 108 L HA 0.121 4.461 4.340 -0.000 0.000 0.265 108 L C 1.843 178.713 176.870 0.001 0.000 1.143 108 L CA -0.292 54.551 54.840 0.005 0.000 0.809 108 L CB 1.426 43.489 42.059 0.007 0.000 1.124 108 L HN 0.750 nan 8.230 nan 0.000 0.456 109 Q N 0.836 120.636 119.800 -0.000 0.000 2.291 109 Q HA -0.058 4.282 4.340 -0.000 0.000 0.206 109 Q C 0.035 176.034 176.000 -0.002 0.000 0.976 109 Q CA 1.036 56.839 55.803 -0.002 0.000 0.875 109 Q CB -0.054 28.682 28.738 -0.003 0.000 0.927 109 Q HN 0.720 nan 8.270 nan 0.000 0.450 110 S N -0.313 115.386 115.700 -0.000 0.000 2.587 110 S HA 0.548 5.018 4.470 -0.000 0.000 0.269 110 S C -2.996 171.605 174.600 0.002 0.000 1.154 110 S CA -1.485 56.715 58.200 -0.000 0.000 0.824 110 S CB 1.264 64.463 63.200 -0.001 0.000 1.118 110 S HN 0.081 nan 8.310 nan 0.000 0.462 111 P HA 0.500 nan 4.420 nan 0.000 0.274 111 P C -0.504 176.798 177.300 0.005 0.000 1.231 111 P CA -0.203 62.900 63.100 0.005 0.000 0.790 111 P CB 0.506 32.209 31.700 0.004 0.000 0.951 112 A N 2.647 125.471 122.820 0.007 0.000 2.371 112 A HA 0.220 4.540 4.320 -0.000 0.000 0.257 112 A C 0.433 178.021 177.584 0.006 0.000 1.089 112 A CA -0.477 51.564 52.037 0.007 0.000 0.794 112 A CB 0.085 19.090 19.000 0.009 0.000 1.029 112 A HN 0.548 nan 8.150 nan 0.000 0.488 113 K N 2.862 123.265 120.400 0.005 0.000 2.285 113 K HA 0.214 4.534 4.320 -0.000 0.000 0.286 113 K C -0.557 176.047 176.600 0.006 0.000 1.072 113 K CA -0.458 55.832 56.287 0.005 0.000 0.913 113 K CB 0.150 32.652 32.500 0.004 0.000 1.067 113 K HN 0.561 nan 8.250 nan 0.000 0.479 114 I N 5.290 125.864 120.570 0.006 0.000 2.581 114 I HA -0.030 4.140 4.170 -0.000 0.000 0.285 114 I C 1.094 177.214 176.117 0.005 0.000 1.129 114 I CA 0.488 61.791 61.300 0.006 0.000 1.397 114 I CB -0.303 37.701 38.000 0.007 0.000 1.399 114 I HN 0.703 nan 8.210 nan 0.000 0.537 115 T N 1.477 116.034 114.554 0.005 0.000 2.645 115 T HA 0.380 4.730 4.350 -0.000 0.000 0.273 115 T C 0.642 175.344 174.700 0.003 0.000 0.960 115 T CA -0.643 61.460 62.100 0.004 0.000 1.051 115 T CB 1.817 70.689 68.868 0.005 0.000 1.366 115 T HN 0.421 nan 8.240 nan 0.000 0.536 116 D N 0.169 120.571 120.400 0.003 0.000 2.277 116 D HA 0.150 4.790 4.640 -0.000 0.000 0.208 116 D C 1.720 178.021 176.300 0.001 0.000 0.962 116 D CA 1.030 55.031 54.000 0.001 0.000 0.865 116 D CB -0.096 40.705 40.800 0.002 0.000 0.939 116 D HN 0.675 nan 8.370 nan 0.000 0.510 117 A N 0.117 122.940 122.820 0.005 0.000 2.348 117 A HA 0.304 4.624 4.320 -0.000 0.000 0.224 117 A C 0.404 177.994 177.584 0.010 0.000 1.227 117 A CA -0.030 52.013 52.037 0.009 0.000 0.885 117 A CB 0.802 19.812 19.000 0.017 0.000 0.933 117 A HN 0.004 nan 8.150 nan 0.000 0.506 118 V N 0.712 120.629 119.914 0.005 0.000 2.532 118 V HA 0.409 4.529 4.120 -0.000 0.000 0.294 118 V C -0.650 175.443 176.094 -0.001 0.000 1.036 118 V CA -0.564 61.739 62.300 0.004 0.000 0.876 118 V CB 1.581 33.409 31.823 0.009 0.000 1.012 118 V HN 0.454 nan 8.190 nan 0.000 0.432 119 K N 2.721 123.116 120.400 -0.009 0.000 2.522 119 K HA 0.758 5.078 4.320 -0.000 0.000 0.275 119 K C -1.479 175.110 176.600 -0.017 0.000 1.006 119 K CA -0.892 55.390 56.287 -0.009 0.000 0.890 119 K CB 2.935 35.428 32.500 -0.012 0.000 1.475 119 K HN 0.297 nan 8.250 nan 0.000 0.441 120 V N 1.952 121.864 119.914 -0.004 0.000 2.567 120 V HA 0.266 4.386 4.120 -0.000 0.000 0.289 120 V C -0.577 175.516 176.094 -0.003 0.000 1.049 120 V CA -0.772 61.531 62.300 0.005 0.000 0.969 120 V CB 1.268 33.114 31.823 0.038 0.000 0.995 120 V HN 0.451 nan 8.190 nan 0.000 0.471 121 L N 4.326 125.528 121.223 -0.035 0.000 2.289 121 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 121 L C 0.018 177.026 176.870 0.229 0.000 1.049 121 L CA -0.267 54.552 54.840 -0.035 0.000 0.804 121 L CB 1.142 42.959 42.059 -0.403 0.000 1.195 121 L HN 0.667 nan 8.230 nan 0.000 0.428 122 E N 4.296 124.641 120.200 0.241 0.000 2.338 122 E HA 0.293 4.642 4.350 -0.000 0.000 0.272 122 E C -0.481 176.350 176.600 0.385 0.000 1.029 122 E CA -0.499 56.058 56.400 0.262 0.000 0.872 122 E CB 0.326 30.118 29.700 0.155 0.000 1.015 122 E HN 0.293 nan 8.360 nan 0.000 0.417 123 L N 4.527 125.900 121.223 0.251 0.000 2.483 123 L HA 0.158 4.497 4.340 -0.000 0.000 0.275 123 L C -1.851 175.039 176.870 0.033 0.000 1.220 123 L CA -2.053 52.821 54.840 0.055 0.000 0.833 123 L CB -0.623 41.422 42.059 -0.023 0.000 1.102 123 L HN 0.530 nan 8.230 nan 0.000 0.490 124 P HA 0.104 nan 4.420 nan 0.000 0.267 124 P C -0.499 176.800 177.300 -0.003 0.000 1.205 124 P CA -0.232 62.859 63.100 -0.015 0.000 0.765 124 P CB 0.343 32.006 31.700 -0.062 0.000 0.828 128 E N 2.185 122.392 120.200 0.012 0.000 2.413 128 E HA 0.185 4.535 4.350 -0.000 0.000 0.263 128 E C -1.968 174.646 176.600 0.024 0.000 1.015 128 E CA -1.010 55.403 56.400 0.021 0.000 0.916 128 E CB 0.422 30.135 29.700 0.022 0.000 0.947 128 E HN 0.380 nan 8.360 nan 0.000 0.440 129 P HA 0.109 nan 4.420 nan 0.000 0.277 129 P C -0.289 177.025 177.300 0.024 0.000 1.240 129 P CA -0.097 63.018 63.100 0.025 0.000 0.798 129 P CB 1.271 32.987 31.700 0.026 0.000 0.979 133 G N 1.244 110.053 108.800 0.014 0.000 2.157 133 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.239 133 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.239 133 G C 0.188 175.086 174.900 -0.003 0.000 0.982 133 G CA 0.233 45.335 45.100 0.004 0.000 0.650 133 G HN 0.487 nan 8.290 nan 0.000 0.527 134 S N 0.486 116.184 115.700 -0.004 0.000 2.592 134 S HA 0.569 5.038 4.470 -0.000 0.000 0.271 134 S C 0.516 175.105 174.600 -0.019 0.000 1.326 134 S CA 0.372 58.567 58.200 -0.008 0.000 1.024 134 S CB 1.279 64.475 63.200 -0.005 0.000 0.921 134 S HN 0.376 nan 8.310 nan 0.000 0.527 135 T N 2.589 117.132 114.554 -0.019 0.000 2.744 135 T HA 0.409 4.759 4.350 -0.000 0.000 0.291 135 T C -0.175 174.503 174.700 -0.036 0.000 0.957 135 T CA -0.414 61.669 62.100 -0.028 0.000 1.002 135 T CB -0.207 68.647 68.868 -0.023 0.000 0.919 135 T HN 0.637 nan 8.240 nan 0.000 0.468 136 c N 2.907 121.473 118.600 -0.057 0.000 2.470 136 c HA 0.670 5.239 4.570 -0.000 0.000 0.341 136 c C 0.365 174.410 174.090 -0.075 0.000 1.190 136 c CA -1.069 55.219 56.329 -0.069 0.000 1.904 136 c CB 1.110 43.550 42.510 -0.118 0.000 2.354 136 c HN 0.837 nan 8.230 nan 0.000 0.509 137 E N 0.796 120.957 120.200 -0.066 0.000 2.199 137 E HA 0.648 4.998 4.350 -0.000 0.000 0.269 137 E C -1.153 175.406 176.600 -0.068 0.000 0.899 137 E CA -0.198 56.163 56.400 -0.066 0.000 0.772 137 E CB 1.760 31.425 29.700 -0.058 0.000 1.155 137 E HN 0.883 nan 8.360 nan 0.000 0.408 138 A N 2.718 125.502 122.820 -0.060 0.000 2.355 138 A HA 0.647 4.966 4.320 -0.000 0.000 0.317 138 A C -0.786 176.768 177.584 -0.050 0.000 1.094 138 A CA -0.595 51.425 52.037 -0.030 0.000 0.764 138 A CB 1.461 20.475 19.000 0.024 0.000 1.230 138 A HN 0.604 nan 8.150 nan 0.000 0.448 139 S N 0.477 116.131 115.700 -0.076 0.000 2.634 139 S HA 1.005 5.474 4.470 -0.000 0.000 0.296 139 S C -0.048 174.445 174.600 -0.178 0.000 1.104 139 S CA -0.323 57.785 58.200 -0.152 0.000 0.920 139 S CB 1.825 64.898 63.200 -0.211 0.000 1.111 139 S HN 2.476 nan 8.310 nan 0.000 0.493 140 G N -0.530 108.089 108.800 -0.301 0.000 2.339 140 G HA2 0.315 4.275 3.960 -0.000 0.000 0.302 140 G HA3 0.315 4.275 3.960 -0.000 0.000 0.302 140 G C -1.369 173.386 174.900 -0.240 0.000 1.425 140 G CA -0.919 44.013 45.100 -0.280 0.000 0.899 140 G HN 0.661 nan 8.290 nan 0.000 0.619 141 W N 1.370 122.702 121.300 0.053 0.000 3.015 141 W HA 0.425 5.086 4.660 0.000 0.000 0.429 141 W C 1.044 177.659 176.519 0.160 0.000 0.976 141 W CA -0.217 57.178 57.345 0.083 0.000 2.086 141 W CB 0.782 30.276 29.460 0.056 0.000 1.125 141 W HN 0.831 nan 8.180 nan 0.000 0.721 142 G N 0.739 109.727 108.800 0.312 0.000 2.653 142 G HA2 0.090 4.050 3.960 -0.000 0.000 0.265 142 G HA3 0.090 4.050 3.960 -0.000 0.000 0.265 142 G C 0.131 175.211 174.900 0.301 0.000 1.237 142 G CA -0.322 44.978 45.100 0.332 0.000 0.946 142 G HN -0.036 nan 8.290 nan 0.000 0.522 143 S N -1.261 114.542 115.700 0.171 0.000 2.558 143 S HA -0.022 4.448 4.470 -0.000 0.000 0.291 143 S C 1.547 176.137 174.600 -0.018 0.000 1.306 143 S CA 0.195 58.293 58.200 -0.170 0.000 1.056 143 S CB -0.085 63.059 63.200 -0.094 0.000 0.836 143 S HN 0.560 nan 8.310 nan 0.000 0.504 144 I N 0.118 120.653 120.570 -0.059 0.000 4.018 144 I HA 0.481 4.650 4.170 -0.000 0.000 0.337 144 I C 0.224 176.333 176.117 -0.014 0.000 1.327 144 I CA -0.129 61.165 61.300 -0.009 0.000 1.100 144 I CB 0.090 38.089 38.000 -0.002 0.000 1.025 144 I HN 0.392 nan 8.210 nan 0.000 0.396 145 E N 1.990 122.174 120.200 -0.026 0.000 2.222 145 E HA 0.354 4.704 4.350 -0.000 0.000 0.267 145 E C -2.115 174.495 176.600 0.016 0.000 0.884 145 E CA -1.892 54.486 56.400 -0.035 0.000 0.764 145 E CB 2.471 32.112 29.700 -0.097 0.000 1.169 145 E HN -0.098 nan 8.360 nan 0.000 0.413 146 P HA -0.125 nan 4.420 nan 0.000 0.207 146 P C -1.906 175.384 177.300 -0.016 0.000 0.993 146 P CA 1.163 64.284 63.100 0.034 0.000 0.885 146 P CB -0.380 31.325 31.700 0.008 0.000 0.600 147 P HA 0.181 nan 4.420 nan 0.000 0.254 147 P C -0.653 176.415 177.300 -0.386 0.000 1.620 147 P CA 0.028 62.997 63.100 -0.218 0.000 1.050 147 P CB -0.487 31.187 31.700 -0.044 0.000 1.539 148 D N 0.690 120.844 120.400 -0.410 0.000 2.571 148 D HA 0.014 4.653 4.640 -0.000 0.000 0.231 148 D C -0.594 175.374 176.300 -0.553 0.000 1.133 148 D CA 1.018 54.825 54.000 -0.321 0.000 0.862 148 D CB 0.119 40.822 40.800 -0.161 0.000 1.179 148 D HN -0.053 nan 8.370 nan 0.000 0.474 149 F N 1.211 121.089 119.950 -0.120 0.000 2.579 149 F HA 0.429 4.956 4.527 -0.001 0.000 0.324 149 F C 0.279 175.819 175.800 -0.434 0.000 1.058 149 F CA -0.926 56.881 58.000 -0.322 0.000 0.944 149 F CB 1.831 40.576 39.000 -0.425 0.000 1.245 149 F HN 0.244 nan 8.300 nan 0.000 0.477 150 E N 1.651 121.618 120.200 -0.389 0.000 2.260 150 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 150 E C -1.984 174.341 176.600 -0.458 0.000 0.887 150 E CA -0.511 55.711 56.400 -0.296 0.000 0.777 150 E CB 1.114 30.748 29.700 -0.110 0.000 1.205 150 E HN 0.395 nan 8.360 nan 0.000 0.414 151 F N 4.990 125.004 119.950 0.108 0.000 2.436 151 F HA 0.447 4.974 4.527 -0.000 0.000 0.340 151 F C -1.727 174.131 175.800 0.098 0.000 1.113 151 F CA -1.883 56.179 58.000 0.102 0.000 1.022 151 F CB 1.095 40.142 39.000 0.078 0.000 1.128 151 F HN 0.292 nan 8.300 nan 0.000 0.466 152 P HA 0.251 nan 4.420 nan 0.000 0.279 152 P C -0.443 177.001 177.300 0.240 0.000 1.252 152 P CA -0.336 62.884 63.100 0.199 0.000 0.811 152 P CB 1.816 33.614 31.700 0.163 0.000 1.035 153 D N -0.096 120.410 120.400 0.177 0.000 2.075 153 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 153 D C 0.089 176.553 176.300 0.273 0.000 0.985 153 D CA 1.658 55.753 54.000 0.157 0.000 0.834 153 D CB -0.413 40.449 40.800 0.102 0.000 0.987 153 D HN 0.546 nan 8.370 nan 0.000 0.452 154 E N 0.823 121.164 120.200 0.235 0.000 2.354 154 E HA 0.224 4.573 4.350 -0.000 0.000 0.269 154 E C 0.208 176.930 176.600 0.203 0.000 1.036 154 E CA -0.352 56.191 56.400 0.239 0.000 0.876 154 E CB 0.739 30.509 29.700 0.117 0.000 1.009 154 E HN 0.182 nan 8.360 nan 0.000 0.416 155 I N 2.337 122.935 120.570 0.047 0.000 2.683 155 I HA -0.078 4.092 4.170 -0.000 0.000 0.286 155 I C -0.285 175.672 176.117 -0.266 0.000 1.175 155 I CA 0.079 61.074 61.300 -0.509 0.000 1.429 155 I CB 0.319 37.777 38.000 -0.903 0.000 1.371 155 I HN 0.391 nan 8.210 nan 0.000 0.569 156 Q N 6.652 126.301 119.800 -0.252 0.000 2.235 156 Q HA 0.428 4.768 4.340 -0.000 0.000 0.256 156 Q C -1.138 174.775 176.000 -0.145 0.000 0.951 156 Q CA -0.504 55.217 55.803 -0.136 0.000 0.890 156 Q CB 2.231 30.931 28.738 -0.062 0.000 1.279 156 Q HN 0.643 nan 8.270 nan 0.000 0.444 157 C N 1.182 120.420 119.300 -0.103 0.000 2.626 157 C HA 0.794 5.253 4.460 -0.000 0.000 0.310 157 C C -0.277 174.671 174.990 -0.069 0.000 1.191 157 C CA -0.627 58.336 59.018 -0.092 0.000 1.517 157 C CB 1.904 29.587 27.740 -0.095 0.000 2.102 157 C HN 0.650 nan 8.230 nan 0.000 0.479 158 V N 2.886 122.763 119.914 -0.062 0.000 3.049 158 V HA 0.521 4.640 4.120 -0.000 0.000 0.309 158 V C -1.313 174.742 176.094 -0.065 0.000 1.148 158 V CA -0.282 61.981 62.300 -0.061 0.000 0.990 158 V CB 2.400 34.198 31.823 -0.043 0.000 1.039 158 V HN 0.949 nan 8.190 nan 0.000 0.430 159 Q N 3.853 123.606 119.800 -0.080 0.000 2.307 159 Q HA 0.700 5.040 4.340 -0.000 0.000 0.262 159 Q C -1.276 174.681 176.000 -0.072 0.000 0.961 159 Q CA -0.292 55.466 55.803 -0.076 0.000 0.882 159 Q CB 1.968 30.661 28.738 -0.075 0.000 1.264 159 Q HN 0.589 nan 8.270 nan 0.000 0.446 160 L N 0.531 121.719 121.223 -0.059 0.000 2.256 160 L HA 0.677 5.016 4.340 -0.000 0.000 0.261 160 L C -0.184 176.664 176.870 -0.037 0.000 1.022 160 L CA -0.908 53.911 54.840 -0.034 0.000 0.828 160 L CB 2.337 44.361 42.059 -0.059 0.000 1.374 160 L HN 0.465 nan 8.230 nan 0.000 0.436 161 T N 1.369 115.911 114.554 -0.018 0.000 2.856 161 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 161 T C -0.821 173.848 174.700 -0.052 0.000 1.008 161 T CA -0.409 61.673 62.100 -0.030 0.000 0.997 161 T CB 1.803 70.660 68.868 -0.019 0.000 0.992 161 T HN 0.192 nan 8.240 nan 0.000 0.454 162 L N 4.509 125.705 121.223 -0.045 0.000 2.283 162 L HA 0.464 4.804 4.340 -0.000 0.000 0.287 162 L C -0.814 176.053 176.870 -0.005 0.000 1.073 162 L CA -0.009 54.812 54.840 -0.033 0.000 0.822 162 L CB -0.529 41.516 42.059 -0.024 0.000 1.186 162 L HN 0.533 nan 8.230 nan 0.000 0.436 163 L N 3.302 124.532 121.223 0.012 0.000 2.400 163 L HA 0.459 4.799 4.340 -0.000 0.000 0.264 163 L C 0.469 177.452 176.870 0.188 0.000 1.061 163 L CA -0.808 54.074 54.840 0.070 0.000 0.799 163 L CB 0.686 42.734 42.059 -0.019 0.000 1.240 163 L HN 0.525 nan 8.230 nan 0.000 0.461 164 Q N 0.794 120.794 119.800 0.333 0.000 2.327 164 Q HA 0.060 4.400 4.340 -0.000 0.000 0.254 164 Q C 0.481 176.584 176.000 0.172 0.000 0.952 164 Q CA 0.057 55.977 55.803 0.195 0.000 0.884 164 Q CB 0.902 29.718 28.738 0.130 0.000 1.224 164 Q HN 0.580 nan 8.270 nan 0.000 0.422 165 N N 0.648 119.393 118.700 0.075 0.000 2.503 165 N HA -0.160 4.580 4.740 -0.000 0.000 0.189 165 N C 1.070 176.581 175.510 0.002 0.000 1.048 165 N CA 1.426 54.505 53.050 0.048 0.000 0.905 165 N CB 0.192 38.693 38.487 0.024 0.000 0.951 165 N HN 0.625 nan 8.380 nan 0.000 0.446 166 T N -1.316 113.181 114.554 -0.095 0.000 2.915 166 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 166 T C 1.505 176.048 174.700 -0.262 0.000 1.071 166 T CA 0.693 62.661 62.100 -0.219 0.000 1.132 166 T CB -0.393 68.263 68.868 -0.355 0.000 0.878 166 T HN 0.113 nan 8.240 nan 0.000 0.479 167 F N 0.941 120.873 119.950 -0.030 0.000 2.259 167 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 167 F C 2.764 178.518 175.800 -0.077 0.000 1.088 167 F CA -0.244 57.724 58.000 -0.052 0.000 1.358 167 F CB -0.838 38.134 39.000 -0.047 0.000 1.040 167 F HN 0.240 nan 8.300 nan 0.000 0.505 168 c N -0.549 118.122 118.600 0.117 0.000 2.486 168 c HA 0.090 4.660 4.570 -0.000 0.000 0.279 168 c C 3.098 177.229 174.090 0.067 0.000 1.302 168 c CA 0.785 57.157 56.329 0.071 0.000 1.720 168 c CB -1.323 41.236 42.510 0.082 0.000 2.030 168 c HN 0.497 nan 8.230 nan 0.000 0.490 169 A N 0.810 123.664 122.820 0.056 0.000 1.865 169 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 169 A C 1.817 179.417 177.584 0.027 0.000 1.191 169 A CA 2.490 54.566 52.037 0.065 0.000 0.623 169 A CB -0.953 18.059 19.000 0.020 0.000 0.826 169 A HN 0.584 nan 8.150 nan 0.000 0.444 170 D N -0.367 120.015 120.400 -0.030 0.000 2.123 170 D HA -0.057 4.582 4.640 -0.000 0.000 0.196 170 D C 1.892 178.151 176.300 -0.068 0.000 0.992 170 D CA 1.743 55.713 54.000 -0.049 0.000 0.833 170 D CB -0.187 40.568 40.800 -0.076 0.000 0.954 170 D HN 0.351 nan 8.370 nan 0.000 0.455 171 A N -0.846 121.886 122.820 -0.146 0.000 2.067 171 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 171 A C 0.487 177.853 177.584 -0.364 0.000 1.156 171 A CA 0.739 52.592 52.037 -0.307 0.000 0.683 171 A CB -0.232 18.489 19.000 -0.465 0.000 0.808 171 A HN 0.321 nan 8.150 nan 0.000 0.455 172 H N -1.506 117.635 119.070 0.119 0.000 2.569 172 H HA 0.326 4.881 4.556 -0.000 0.000 0.357 172 H C -1.853 173.563 175.328 0.147 0.000 1.153 172 H CA -1.906 54.261 56.048 0.199 0.000 1.193 172 H CB 1.372 31.376 29.762 0.404 0.000 1.602 172 H HN 0.071 nan 8.280 nan 0.000 0.523 173 P HA -0.011 nan 4.420 nan 0.000 0.224 173 P C -0.305 177.029 177.300 0.056 0.000 1.157 173 P CA 0.406 63.576 63.100 0.116 0.000 0.799 173 P CB 0.633 32.386 31.700 0.088 0.000 0.809 174 D N 0.449 120.876 120.400 0.045 0.000 2.344 174 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 174 D C 0.327 176.622 176.300 -0.009 0.000 1.134 174 D CA -0.046 53.842 54.000 -0.186 0.000 0.930 174 D CB 0.802 41.210 40.800 -0.654 0.000 1.175 174 D HN -0.154 nan 8.370 nan 0.000 0.437 175 K N 0.861 121.182 120.400 -0.132 0.000 2.339 175 K HA 0.253 4.573 4.320 -0.000 0.000 0.286 175 K C -1.303 175.392 176.600 0.159 0.000 1.050 175 K CA -0.389 55.897 56.287 -0.000 0.000 0.956 175 K CB 0.447 32.897 32.500 -0.084 0.000 0.990 175 K HN 0.157 nan 8.250 nan 0.000 0.475 176 V N 5.120 125.139 119.914 0.176 0.000 2.347 176 V HA 0.182 4.302 4.120 -0.000 0.000 0.280 176 V C 0.480 176.612 176.094 0.063 0.000 1.021 176 V CA -0.616 61.786 62.300 0.170 0.000 0.847 176 V CB 0.954 32.863 31.823 0.143 0.000 0.990 176 V HN 1.025 nan 8.190 nan 0.000 0.444 177 T N 1.022 115.593 114.554 0.028 0.000 2.844 177 T HA 0.383 4.733 4.350 -0.000 0.000 0.274 177 T C 0.949 175.606 174.700 -0.072 0.000 0.991 177 T CA -0.380 61.702 62.100 -0.029 0.000 0.983 177 T CB 1.474 70.302 68.868 -0.067 0.000 1.310 177 T HN 0.597 nan 8.240 nan 0.000 0.596 178 E N 0.394 120.531 120.200 -0.105 0.000 2.427 178 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 178 E C 1.471 177.787 176.600 -0.473 0.000 1.028 178 E CA 0.492 56.805 56.400 -0.146 0.000 0.864 178 E CB -0.503 29.201 29.700 0.007 0.000 0.813 178 E HN 0.513 nan 8.360 nan 0.000 0.514 179 S N 0.300 115.649 115.700 -0.586 0.000 2.593 179 S HA 0.196 4.666 4.470 -0.000 0.000 0.217 179 S C 0.803 175.217 174.600 -0.311 0.000 0.966 179 S CA 0.083 57.794 58.200 -0.815 0.000 0.914 179 S CB -0.094 62.785 63.200 -0.534 0.000 0.776 179 S HN 0.194 nan 8.310 nan 0.000 0.523 180 M N 1.255 120.742 119.600 -0.187 0.000 2.598 180 M HA 0.520 5.000 4.480 -0.000 0.000 0.317 180 M C -0.917 175.372 176.300 -0.019 0.000 1.201 180 M CA -0.408 54.856 55.300 -0.059 0.000 0.971 180 M CB 1.630 34.215 32.600 -0.026 0.000 1.657 180 M HN 0.031 nan 8.290 nan 0.000 0.470 181 L N 0.729 121.974 121.223 0.036 0.000 2.362 181 L HA 0.573 4.912 4.340 -0.000 0.000 0.271 181 L C -1.181 175.751 176.870 0.103 0.000 1.002 181 L CA -0.802 54.082 54.840 0.074 0.000 0.818 181 L CB 2.190 44.312 42.059 0.106 0.000 1.298 181 L HN 0.731 nan 8.230 nan 0.000 0.420 182 c N 3.135 121.787 118.600 0.087 0.000 2.301 182 c HA 0.893 5.463 4.570 -0.000 0.000 0.323 182 c C 0.014 174.158 174.090 0.089 0.000 1.265 182 c CA -0.301 56.089 56.329 0.101 0.000 1.503 182 c CB 0.002 42.571 42.510 0.098 0.000 2.195 182 c HN 0.857 nan 8.230 nan 0.000 0.477 183 A N 5.017 127.912 122.820 0.126 0.000 2.422 183 A HA 0.691 5.011 4.320 -0.000 0.000 0.302 183 A C -1.797 175.836 177.584 0.081 0.000 1.041 183 A CA -0.373 51.667 52.037 0.005 0.000 0.708 183 A CB 1.068 19.910 19.000 -0.264 0.000 1.257 183 A HN 0.992 nan 8.150 nan 0.000 0.414 184 Y N 3.589 123.863 120.300 -0.043 0.000 2.388 184 Y HA 0.464 5.014 4.550 -0.001 0.000 0.328 184 Y C 0.469 176.330 175.900 -0.066 0.000 0.963 184 Y CA -1.025 57.039 58.100 -0.060 0.000 1.240 184 Y CB 0.920 39.359 38.460 -0.035 0.000 1.118 184 Y HN 0.624 nan 8.280 nan 0.000 0.484 185 L N 6.664 127.624 121.223 -0.437 0.000 2.079 185 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 185 L C -0.801 175.830 176.870 -0.397 0.000 1.081 185 L CA 1.184 55.797 54.840 -0.378 0.000 0.752 185 L CB -1.154 40.674 42.059 -0.385 0.000 0.896 185 L HN 0.504 nan 8.230 nan 0.000 0.433 186 P HA -0.059 nan 4.420 nan 0.000 0.217 186 P C 0.143 177.342 177.300 -0.169 0.000 1.150 186 P CA 1.355 64.203 63.100 -0.419 0.000 0.832 186 P CB 0.142 31.512 31.700 -0.550 0.000 0.787 187 G N -0.793 107.962 108.800 -0.075 0.000 3.152 187 G HA2 0.071 4.031 3.960 -0.000 0.000 0.666 187 G HA3 0.071 4.031 3.960 -0.000 0.000 0.666 187 G C -1.163 173.912 174.900 0.291 0.000 1.205 187 G CA -0.759 44.419 45.100 0.131 0.000 1.178 187 G HN 0.121 nan 8.290 nan 0.000 0.510 188 K N 0.369 120.841 120.400 0.119 0.000 5.560 188 K HA 0.102 4.422 4.320 -0.000 0.000 0.669 188 K C -0.911 175.750 176.600 0.102 0.000 2.466 188 K CA 0.466 56.781 56.287 0.046 0.000 1.913 188 K CB -0.268 32.183 32.500 -0.081 0.000 2.891 188 K HN 1.079 nan 8.250 nan 0.000 0.152 189 D N -0.584 119.867 120.400 0.084 0.000 2.913 189 D HA 0.188 4.828 4.640 -0.000 0.000 0.293 189 D C -1.204 175.163 176.300 0.111 0.000 1.238 189 D CA 0.349 54.420 54.000 0.119 0.000 0.738 189 D CB 1.105 41.985 40.800 0.133 0.000 1.254 189 D HN 0.520 nan 8.370 nan 0.000 0.429 190 T N -1.579 113.061 114.554 0.144 0.000 2.881 190 T HA 0.735 5.085 4.350 -0.000 0.000 0.278 190 T C 0.328 175.086 174.700 0.097 0.000 0.982 190 T CA -0.490 61.684 62.100 0.123 0.000 0.989 190 T CB 1.476 70.439 68.868 0.158 0.000 1.058 190 T HN 0.598 nan 8.240 nan 0.000 0.529 191 c N 0.719 119.370 118.600 0.084 0.000 3.293 191 c HA 0.549 5.119 4.570 -0.000 0.000 0.362 191 c C -0.878 173.245 174.090 0.055 0.000 1.539 191 c CA -1.037 55.341 56.329 0.081 0.000 1.201 191 c CB 1.201 43.777 42.510 0.109 0.000 1.770 191 c HN 1.005 nan 8.230 nan 0.000 0.440 192 M N 2.316 121.913 119.600 -0.005 0.000 2.323 192 M HA 0.219 4.699 4.480 -0.000 0.000 0.386 192 M C 1.361 177.708 176.300 0.079 0.000 1.525 192 M CA 1.594 56.853 55.300 -0.068 0.000 0.914 192 M CB -1.633 30.738 32.600 -0.381 0.000 2.042 192 M HN 1.358 nan 8.290 nan 0.000 0.483 193 G N 2.921 111.745 108.800 0.040 0.000 2.179 193 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 193 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 193 G C 0.455 175.418 174.900 0.105 0.000 0.990 193 G CA 0.104 45.242 45.100 0.063 0.000 0.646 193 G HN 0.622 nan 8.290 nan 0.000 0.517 194 D N 0.718 121.171 120.400 0.089 0.000 2.354 194 D HA 0.199 4.839 4.640 -0.000 0.000 0.209 194 D C 1.440 177.782 176.300 0.069 0.000 1.015 194 D CA 0.606 54.660 54.000 0.090 0.000 0.867 194 D CB 0.171 41.021 40.800 0.083 0.000 0.933 194 D HN 0.326 nan 8.370 nan 0.000 0.520 195 S N -0.484 115.240 115.700 0.041 0.000 2.571 195 S HA 0.204 4.674 4.470 -0.000 0.000 0.298 195 S C 1.586 176.221 174.600 0.058 0.000 1.280 195 S CA 1.062 59.278 58.200 0.028 0.000 1.052 195 S CB 0.617 63.821 63.200 0.006 0.000 0.799 195 S HN 0.498 nan 8.310 nan 0.000 0.501 196 G N 1.993 110.836 108.800 0.071 0.000 2.212 196 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.266 196 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.266 196 G C 0.463 175.438 174.900 0.125 0.000 0.978 196 G CA 0.246 45.409 45.100 0.105 0.000 0.632 196 G HN 1.153 nan 8.290 nan 0.000 0.537 197 G N 0.619 109.485 108.800 0.110 0.000 2.634 197 G HA2 0.596 4.556 3.960 -0.000 0.000 0.255 197 G HA3 0.596 4.556 3.960 -0.000 0.000 0.255 197 G C -1.811 173.162 174.900 0.121 0.000 1.205 197 G CA -0.227 44.923 45.100 0.083 0.000 0.884 197 G HN 0.364 nan 8.290 nan 0.000 0.549 198 P HA 0.317 nan 4.420 nan 0.000 0.284 198 P C -1.090 176.276 177.300 0.109 0.000 1.258 198 P CA -0.595 62.535 63.100 0.050 0.000 0.824 198 P CB 2.012 33.541 31.700 -0.285 0.000 1.038 199 L N 3.308 124.654 121.223 0.205 0.000 2.388 199 L HA 0.442 4.782 4.340 -0.000 0.000 0.267 199 L C -0.741 176.206 176.870 0.128 0.000 0.995 199 L CA -0.450 54.432 54.840 0.070 0.000 0.864 199 L CB 0.138 42.177 42.059 -0.033 0.000 1.216 199 L HN 0.209 nan 8.230 nan 0.000 0.430 200 I N 4.582 125.183 120.570 0.052 0.000 2.291 200 I HA 0.259 4.428 4.170 -0.000 0.000 0.290 200 I C -0.538 175.595 176.117 0.027 0.000 1.050 200 I CA -0.373 60.973 61.300 0.075 0.000 1.245 200 I CB 0.715 38.727 38.000 0.020 0.000 1.405 200 I HN 0.525 nan 8.210 nan 0.000 0.478 201 c N 5.818 124.443 118.600 0.040 0.000 2.295 201 c HA 0.264 4.833 4.570 -0.000 0.000 0.331 201 c C 0.837 174.939 174.090 0.021 0.000 1.280 201 c CA -0.594 55.740 56.329 0.008 0.000 1.746 201 c CB -0.259 42.251 42.510 0.000 0.000 2.328 201 c HN 0.820 nan 8.230 nan 0.000 0.521 202 N N 2.818 121.522 118.700 0.007 0.000 2.667 202 N HA -0.143 4.597 4.740 -0.000 0.000 0.263 202 N C 0.458 175.981 175.510 0.022 0.000 1.038 202 N CA 1.876 54.933 53.050 0.011 0.000 0.749 202 N CB -0.975 37.519 38.487 0.012 0.000 0.892 202 N HN 1.496 nan 8.380 nan 0.000 0.546 209 W N 5.789 127.101 121.300 0.019 0.000 2.591 209 W HA 0.212 4.872 4.660 -0.001 0.000 0.330 209 W C -0.260 176.285 176.519 0.042 0.000 1.435 209 W CA 0.561 57.924 57.345 0.029 0.000 1.350 209 W CB 0.586 30.070 29.460 0.040 0.000 1.434 209 W HN 0.703 nan 8.180 nan 0.000 0.553 210 Q N 3.960 123.892 119.800 0.220 0.000 2.245 210 Q HA 0.292 4.632 4.340 -0.000 0.000 0.236 210 Q C 0.571 176.594 176.000 0.040 0.000 0.842 210 Q CA 0.572 56.400 55.803 0.040 0.000 0.945 210 Q CB 1.395 30.163 28.738 0.051 0.000 1.122 210 Q HN 0.611 nan 8.270 nan 0.000 0.506 211 G N 1.091 110.003 108.800 0.187 0.000 2.559 211 G HA2 0.571 4.531 3.960 -0.000 0.000 0.291 211 G HA3 0.571 4.531 3.960 -0.000 0.000 0.291 211 G C -1.607 173.565 174.900 0.454 0.000 1.424 211 G CA -0.722 44.523 45.100 0.242 0.000 0.786 211 G HN 0.100 nan 8.290 nan 0.000 0.485 212 I N -2.131 118.674 120.570 0.391 0.000 2.647 212 I HA 0.681 4.851 4.170 -0.000 0.000 0.295 212 I C -0.046 176.242 176.117 0.285 0.000 1.078 212 I CA -0.889 60.635 61.300 0.373 0.000 1.048 212 I CB 2.231 40.423 38.000 0.321 0.000 1.239 212 I HN 0.398 nan 8.210 nan 0.000 0.421 213 T N 3.468 118.157 114.554 0.225 0.000 2.934 213 T HA 0.107 4.457 4.350 -0.000 0.000 0.306 213 T C 0.593 175.221 174.700 -0.121 0.000 1.042 213 T CA 0.263 62.315 62.100 -0.080 0.000 1.145 213 T CB 1.190 70.053 68.868 -0.007 0.000 0.982 213 T HN 0.837 nan 8.240 nan 0.000 0.544 214 S N 2.006 117.543 115.700 -0.271 0.000 3.600 214 S HA 0.432 4.902 4.470 -0.000 0.000 0.179 214 S C -1.014 173.597 174.600 0.019 0.000 0.816 214 S CA -0.559 57.599 58.200 -0.070 0.000 0.916 214 S CB 0.377 63.579 63.200 0.004 0.000 1.164 214 S HN 0.842 nan 8.310 nan 0.000 0.709 215 W N 0.849 122.024 121.300 -0.209 0.000 3.032 215 W HA 0.757 5.418 4.660 0.000 0.000 0.341 215 W C -0.188 176.229 176.519 -0.170 0.000 1.202 215 W CA -0.599 56.646 57.345 -0.166 0.000 1.132 215 W CB 0.442 29.834 29.460 -0.114 0.000 1.465 215 W HN 0.692 nan 8.180 nan 0.000 0.576 216 G N -0.391 108.499 108.800 0.150 0.000 2.489 216 G HA2 0.236 4.196 3.960 -0.000 0.000 0.305 216 G HA3 0.236 4.196 3.960 -0.000 0.000 0.305 216 G C -2.047 172.971 174.900 0.197 0.000 1.311 216 G CA -0.976 44.144 45.100 0.034 0.000 0.813 216 G HN 0.983 nan 8.290 nan 0.000 0.480 217 H N -0.323 118.856 119.070 0.182 0.000 2.482 217 H HA 0.697 5.253 4.556 -0.000 0.000 0.344 217 H C -0.990 174.442 175.328 0.173 0.000 1.151 217 H CA 0.331 56.516 56.048 0.228 0.000 1.300 217 H CB 1.749 31.705 29.762 0.324 0.000 1.494 217 H HN 0.356 nan 8.280 nan 0.000 0.542 218 T N 6.442 120.685 114.554 -0.519 0.000 2.841 218 T HA 0.246 4.596 4.350 -0.000 0.000 0.285 218 T C -2.558 171.745 174.700 -0.660 0.000 0.991 218 T CA -1.261 60.635 62.100 -0.339 0.000 0.966 218 T CB 1.676 70.515 68.868 -0.048 0.000 0.962 218 T HN 0.539 nan 8.240 nan 0.000 0.438 219 P HA 0.074 nan 4.420 nan 0.000 0.262 219 P C -0.381 176.968 177.300 0.082 0.000 1.182 219 P CA -0.314 62.762 63.100 -0.039 0.000 0.761 219 P CB 0.209 31.932 31.700 0.038 0.000 0.795 220 c N 3.341 122.010 118.600 0.115 0.000 2.551 220 c HA 0.378 4.948 4.570 -0.000 0.000 0.378 220 c C 0.768 174.949 174.090 0.152 0.000 1.101 220 c CA 0.549 56.971 56.329 0.155 0.000 1.360 220 c CB -2.205 40.392 42.510 0.145 0.000 1.895 220 c HN 0.523 nan 8.230 nan 0.000 0.540 221 S N 0.551 116.357 115.700 0.176 0.000 2.608 221 S HA 0.535 5.005 4.470 -0.000 0.000 0.285 221 S C -0.473 174.160 174.600 0.055 0.000 1.108 221 S CA -0.547 57.732 58.200 0.131 0.000 0.858 221 S CB 0.713 64.010 63.200 0.161 0.000 1.077 221 S HN 0.938 nan 8.310 nan 0.000 0.450 222 A N 2.222 125.052 122.820 0.017 0.000 2.462 222 A HA 0.561 4.881 4.320 -0.000 0.000 0.243 222 A C 0.926 178.475 177.584 -0.059 0.000 1.076 222 A CA 0.180 52.199 52.037 -0.029 0.000 0.773 222 A CB -0.361 18.620 19.000 -0.030 0.000 1.010 222 A HN 1.051 nan 8.150 nan 0.000 0.493 223 N N -0.304 118.347 118.700 -0.081 0.000 2.815 223 N HA -0.148 4.592 4.740 -0.000 0.000 0.247 223 N C -0.593 174.865 175.510 -0.086 0.000 1.030 223 N CA 1.906 54.911 53.050 -0.076 0.000 0.881 223 N CB -1.049 37.401 38.487 -0.061 0.000 1.134 223 N HN 0.807 nan 8.380 nan 0.000 0.582 224 K N 0.609 120.965 120.400 -0.073 0.000 2.624 224 K HA 0.282 4.602 4.320 -0.000 0.000 0.200 224 K C -2.382 174.251 176.600 0.056 0.000 1.036 224 K CA -1.136 55.106 56.287 -0.075 0.000 1.029 224 K CB 2.182 34.611 32.500 -0.118 0.000 1.317 224 K HN 0.048 nan 8.250 nan 0.000 0.555 225 P HA 0.171 nan 4.420 nan 0.000 0.277 225 P C -0.377 177.027 177.300 0.174 0.000 1.271 225 P CA -0.409 62.754 63.100 0.106 0.000 0.795 225 P CB 1.046 32.781 31.700 0.057 0.000 1.101 226 S N -0.424 115.364 115.700 0.146 0.000 2.681 226 S HA 0.543 5.013 4.470 -0.000 0.000 0.299 226 S C 0.158 174.672 174.600 -0.144 0.000 1.113 226 S CA -0.440 57.743 58.200 -0.028 0.000 1.013 226 S CB 0.463 63.624 63.200 -0.065 0.000 1.076 226 S HN 0.246 nan 8.310 nan 0.000 0.534 227 I N 1.867 122.073 120.570 -0.606 0.000 2.385 227 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 227 I C -1.162 174.572 176.117 -0.639 0.000 0.988 227 I CA -0.117 60.819 61.300 -0.606 0.000 1.265 227 I CB 0.447 37.743 38.000 -1.174 0.000 1.388 227 I HN 0.469 nan 8.210 nan 0.000 0.480 228 Y N 3.015 123.230 120.300 -0.142 0.000 2.361 228 Y HA 0.376 4.926 4.550 -0.000 0.000 0.337 228 Y C 0.429 176.324 175.900 -0.007 0.000 0.965 228 Y CA -1.067 57.010 58.100 -0.038 0.000 1.091 228 Y CB 1.709 40.170 38.460 0.002 0.000 1.182 228 Y HN 0.407 nan 8.280 nan 0.000 0.450 229 T N 3.973 118.600 114.554 0.122 0.000 2.829 229 T HA -0.014 4.336 4.350 -0.000 0.000 0.293 229 T C 0.218 175.002 174.700 0.140 0.000 0.970 229 T CA -0.041 62.122 62.100 0.105 0.000 1.168 229 T CB -0.040 68.867 68.868 0.065 0.000 0.911 229 T HN 0.385 nan 8.240 nan 0.000 0.535 230 K N 4.867 125.339 120.400 0.121 0.000 2.278 230 K HA 0.163 4.483 4.320 -0.000 0.000 0.289 230 K C 1.275 178.004 176.600 0.215 0.000 1.080 230 K CA -0.319 56.034 56.287 0.111 0.000 0.934 230 K CB 0.021 32.529 32.500 0.013 0.000 1.093 230 K HN 0.594 nan 8.250 nan 0.000 0.459 231 L N 4.122 125.417 121.223 0.121 0.000 2.046 231 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 231 L C 2.149 179.081 176.870 0.104 0.000 1.077 231 L CA 1.245 56.136 54.840 0.084 0.000 0.747 231 L CB -0.301 41.589 42.059 -0.280 0.000 0.896 231 L HN 0.751 nan 8.230 nan 0.000 0.432 232 I N -0.837 119.764 120.570 0.051 0.000 2.953 232 I HA -0.311 3.859 4.170 -0.000 0.000 0.271 232 I C 2.067 178.206 176.117 0.036 0.000 1.286 232 I CA 0.865 62.185 61.300 0.033 0.000 1.449 232 I CB 0.052 38.061 38.000 0.016 0.000 1.086 232 I HN 0.114 nan 8.210 nan 0.000 0.483 233 F N -0.232 119.604 119.950 -0.190 0.000 2.335 233 F HA -0.085 4.441 4.527 -0.001 0.000 0.296 233 F C 1.175 176.656 175.800 -0.532 0.000 1.091 233 F CA 1.131 58.872 58.000 -0.433 0.000 1.399 233 F CB 0.002 38.553 39.000 -0.749 0.000 1.067 233 F HN 0.056 nan 8.300 nan 0.000 0.520 234 Y N -0.497 119.955 120.300 0.253 0.000 2.625 234 Y HA 0.211 4.761 4.550 -0.000 0.000 0.285 234 Y C 1.553 177.591 175.900 0.230 0.000 1.168 234 Y CA -0.270 57.977 58.100 0.246 0.000 1.250 234 Y CB -0.758 37.853 38.460 0.253 0.000 1.130 234 Y HN -0.038 nan 8.280 nan 0.000 0.526 235 L N -0.483 120.852 121.223 0.187 0.000 2.083 235 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 235 L C 1.223 178.165 176.870 0.121 0.000 1.083 235 L CA 1.660 56.574 54.840 0.123 0.000 0.752 235 L CB -0.292 41.792 42.059 0.041 0.000 0.899 235 L HN 0.235 nan 8.230 nan 0.000 0.433 236 D N -1.052 119.421 120.400 0.122 0.000 2.183 236 D HA -0.205 4.435 4.640 -0.000 0.000 0.203 236 D C 1.747 178.140 176.300 0.155 0.000 0.969 236 D CA 0.728 54.788 54.000 0.100 0.000 0.842 236 D CB -0.180 40.664 40.800 0.073 0.000 0.957 236 D HN 0.364 nan 8.370 nan 0.000 0.484 237 W N 1.402 122.747 121.300 0.075 0.000 2.388 237 W HA -0.031 4.629 4.660 -0.001 0.000 0.294 237 W C 1.603 178.167 176.519 0.075 0.000 1.212 237 W CA 1.014 58.412 57.345 0.089 0.000 1.271 237 W CB -0.239 29.314 29.460 0.155 0.000 1.126 237 W HN -0.109 nan 8.180 nan 0.000 0.535 238 I N 0.702 121.317 120.570 0.075 0.000 2.072 238 I HA -0.339 3.831 4.170 -0.000 0.000 0.235 238 I C 2.133 178.137 176.117 -0.188 0.000 1.058 238 I CA 2.099 63.307 61.300 -0.154 0.000 1.320 238 I CB -0.823 37.215 38.000 0.064 0.000 1.047 238 I HN -0.175 nan 8.210 nan 0.000 0.397 239 D N 0.801 121.161 120.400 -0.068 0.000 2.190 239 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 239 D C 1.760 177.999 176.300 -0.102 0.000 0.992 239 D CA 1.240 55.202 54.000 -0.065 0.000 0.854 239 D CB -0.335 40.453 40.800 -0.020 0.000 0.936 239 D HN 0.271 nan 8.370 nan 0.000 0.462 240 D N -0.761 119.566 120.400 -0.121 0.000 2.097 240 D HA -0.091 4.549 4.640 -0.000 0.000 0.195 240 D C 2.007 178.187 176.300 -0.199 0.000 0.989 240 D CA 1.185 55.109 54.000 -0.125 0.000 0.827 240 D CB -0.431 40.317 40.800 -0.088 0.000 0.966 240 D HN 0.135 nan 8.370 nan 0.000 0.456 241 T N 0.654 114.980 114.554 -0.379 0.000 2.746 241 T HA -0.064 4.285 4.350 -0.000 0.000 0.267 241 T C 2.179 176.736 174.700 -0.237 0.000 1.039 241 T CA 0.588 62.449 62.100 -0.399 0.000 1.142 241 T CB -0.151 68.271 68.868 -0.742 0.000 0.866 241 T HN 0.145 nan 8.240 nan 0.000 0.444 242 I N 1.052 121.499 120.570 -0.204 0.000 2.142 242 I HA -0.180 3.989 4.170 -0.000 0.000 0.240 242 I C 2.745 178.812 176.117 -0.083 0.000 1.078 242 I CA 1.214 62.443 61.300 -0.118 0.000 1.343 242 I CB -0.777 37.173 38.000 -0.084 0.000 1.046 242 I HN 0.235 nan 8.210 nan 0.000 0.405 243 T N 0.343 114.849 114.554 -0.079 0.000 2.720 243 T HA -0.159 4.190 4.350 -0.000 0.000 0.268 243 T C 1.690 176.361 174.700 -0.048 0.000 1.037 243 T CA 1.258 63.326 62.100 -0.053 0.000 1.144 243 T CB -0.203 68.637 68.868 -0.045 0.000 0.864 243 T HN 0.319 nan 8.240 nan 0.000 0.444 244 E N 1.272 121.435 120.200 -0.061 0.000 2.358 244 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 244 E C 0.471 177.045 176.600 -0.043 0.000 1.010 244 E CA 0.488 56.860 56.400 -0.047 0.000 0.856 244 E CB 0.022 29.692 29.700 -0.050 0.000 0.795 244 E HN 0.483 nan 8.360 nan 0.000 0.504 245 N N 1.740 120.407 118.700 -0.054 0.000 2.723 245 N HA 0.165 4.905 4.740 -0.000 0.000 0.290 245 N C -2.358 173.130 175.510 -0.037 0.000 1.882 245 N CA -0.690 52.334 53.050 -0.042 0.000 0.851 245 N CB 1.627 40.085 38.487 -0.049 0.000 1.234 245 N HN 0.090 nan 8.380 nan 0.000 0.491 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 246 P CB 0.000 31.689 31.700 -0.018 0.000 0.726