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 3eit_1_A DATA FIRST_RESID 79 DATA SEQUENCE KHRVTLRKAT LASLXQSLSG ESSNRVXWND RYDTLLIARD PREIKNAIEK DATA SEQUENCE SVTDFGGLEN YKELTGGADP FALXTPVXGL SANNIFKLXT EKDVPIDPTS DATA SEQUENCE IEYLENTSFA EHVNTLDSHK NYVVIVNDGR LGHKFLIDLP AXXXXXRTAY DATA SEQUENCE IIQSDLGGGA LPAVRVEDWI SRRGSDPVSL DELNQLLSKD FSKXPDDVQT DATA SEQUENCE RLLASILQID KDPHKVDIKK LHLDGKLRFA SHEYDFRQFQ RNAQYVAGL 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 79 K HA 0.000 nan 4.320 nan 0.000 0.191 79 K C 0.000 176.351 176.600 -0.416 0.000 0.988 79 K CA 0.000 56.123 56.287 -0.273 0.000 0.838 79 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 80 H N -0.015 119.038 119.070 -0.028 0.000 2.567 80 H HA 0.188 4.744 4.556 0.000 0.000 0.267 80 H C 1.070 176.373 175.328 -0.042 0.000 1.148 80 H CA -0.262 55.777 56.048 -0.015 0.000 1.031 80 H CB 0.805 30.572 29.762 0.008 0.000 1.691 80 H HN 0.358 nan 8.280 nan 0.000 0.588 81 R N 0.479 120.940 120.500 -0.065 0.000 2.096 81 R HA -0.137 4.204 4.340 0.000 0.000 0.240 81 R C 1.449 177.677 176.300 -0.119 0.000 1.139 81 R CA 1.650 57.588 56.100 -0.270 0.000 0.952 81 R CB -0.511 29.545 30.300 -0.407 0.000 0.854 81 R HN 0.211 nan 8.270 nan 0.000 0.436 82 V N -0.258 119.639 119.914 -0.029 0.000 2.343 82 V HA -0.244 3.876 4.120 0.000 0.000 0.247 82 V C 2.074 178.196 176.094 0.046 0.000 1.051 82 V CA 2.359 64.665 62.300 0.010 0.000 1.036 82 V CB -0.758 31.103 31.823 0.063 0.000 0.654 82 V HN 0.471 nan 8.190 nan 0.000 0.451 83 T N 0.570 115.173 114.554 0.082 0.000 2.746 83 T HA -0.141 4.210 4.350 0.000 0.000 0.267 83 T C 1.903 176.667 174.700 0.106 0.000 1.039 83 T CA 1.582 63.737 62.100 0.093 0.000 1.142 83 T CB -0.309 68.629 68.868 0.116 0.000 0.866 83 T HN 0.296 nan 8.240 nan 0.000 0.444 84 L N 0.388 121.705 121.223 0.156 0.000 2.109 84 L HA 0.013 4.353 4.340 0.000 0.000 0.207 84 L C 2.879 179.919 176.870 0.284 0.000 1.086 84 L CA 1.102 56.077 54.840 0.225 0.000 0.760 84 L CB -0.440 41.830 42.059 0.351 0.000 0.910 84 L HN 0.155 nan 8.230 nan 0.000 0.437 85 R N 0.813 121.527 120.500 0.357 0.000 2.081 85 R HA -0.229 4.111 4.340 0.000 0.000 0.235 85 R C 2.335 178.744 176.300 0.181 0.000 1.131 85 R CA 1.782 58.112 56.100 0.385 0.000 0.960 85 R CB -0.122 30.357 30.300 0.298 0.000 0.856 85 R HN 0.206 nan 8.270 nan 0.000 0.436 86 K N -0.049 120.406 120.400 0.092 0.000 2.026 86 K HA -0.125 4.196 4.320 0.000 0.000 0.208 86 K C 1.981 178.611 176.600 0.051 0.000 1.048 86 K CA 1.466 57.783 56.287 0.049 0.000 0.929 86 K CB -0.206 32.311 32.500 0.028 0.000 0.713 86 K HN 0.269 nan 8.250 nan 0.000 0.439 87 A N 0.632 123.483 122.820 0.051 0.000 1.877 87 A HA -0.153 4.167 4.320 0.000 0.000 0.216 87 A C 2.210 179.793 177.584 -0.001 0.000 1.186 87 A CA 2.285 54.337 52.037 0.024 0.000 0.620 87 A CB -1.138 17.876 19.000 0.023 0.000 0.822 87 A HN 0.464 nan 8.150 nan 0.000 0.443 88 T N 0.582 115.128 114.554 -0.013 0.000 2.684 88 T HA -0.121 4.229 4.350 0.000 0.000 0.267 88 T C 1.833 176.496 174.700 -0.061 0.000 1.036 88 T CA 1.603 63.632 62.100 -0.118 0.000 1.148 88 T CB -0.439 68.251 68.868 -0.297 0.000 0.863 88 T HN 0.360 nan 8.240 nan 0.000 0.436 89 L N 0.654 121.909 121.223 0.052 0.000 2.046 89 L HA -0.081 4.259 4.340 0.000 0.000 0.208 89 L C 3.038 179.949 176.870 0.069 0.000 1.077 89 L CA 1.126 56.031 54.840 0.109 0.000 0.747 89 L CB -0.738 41.416 42.059 0.158 0.000 0.896 89 L HN 0.247 nan 8.230 nan 0.000 0.432 90 A N 0.210 123.057 122.820 0.045 0.000 1.841 90 A HA -0.284 4.037 4.320 0.000 0.000 0.216 90 A C 2.565 180.160 177.584 0.019 0.000 1.199 90 A CA 2.385 54.443 52.037 0.034 0.000 0.621 90 A CB -1.073 17.941 19.000 0.023 0.000 0.835 90 A HN 0.476 nan 8.150 nan 0.000 0.445 91 S N -0.677 115.020 115.700 -0.004 0.000 2.383 91 S HA -0.101 4.370 4.470 0.000 0.000 0.229 91 S C 1.114 175.699 174.600 -0.025 0.000 1.030 91 S CA 1.126 59.313 58.200 -0.021 0.000 1.002 91 S CB -0.910 62.264 63.200 -0.043 0.000 0.829 91 S HN 0.526 nan 8.310 nan 0.000 0.467 95 S N 0.543 116.247 115.700 0.006 0.000 2.481 95 S HA -0.017 4.453 4.470 0.000 0.000 0.231 95 S C 1.577 176.177 174.600 -0.001 0.000 0.996 95 S CA 0.540 58.732 58.200 -0.014 0.000 0.942 95 S CB 0.053 63.225 63.200 -0.047 0.000 0.768 95 S HN 0.167 nan 8.310 nan 0.000 0.520 96 L N 2.822 124.065 121.223 0.034 0.000 2.465 96 L HA 0.150 4.490 4.340 0.000 0.000 0.224 96 L C 2.472 179.403 176.870 0.100 0.000 1.145 96 L CA 1.167 56.051 54.840 0.073 0.000 0.834 96 L CB -0.940 41.223 42.059 0.174 0.000 0.944 96 L HN 0.617 nan 8.230 nan 0.000 0.451 97 S N -2.055 113.689 115.700 0.074 0.000 2.603 97 S HA 0.163 4.634 4.470 0.000 0.000 0.220 97 S C 1.107 175.734 174.600 0.045 0.000 0.967 97 S CA -0.007 58.233 58.200 0.066 0.000 0.920 97 S CB -0.498 62.735 63.200 0.054 0.000 0.773 97 S HN 0.283 nan 8.310 nan 0.000 0.529 98 G N 0.894 109.711 108.800 0.028 0.000 2.338 98 G HA2 0.406 4.366 3.960 0.000 0.000 0.298 98 G HA3 0.406 4.366 3.960 0.000 0.000 0.298 98 G C 0.294 175.202 174.900 0.014 0.000 1.140 98 G CA -0.583 44.523 45.100 0.010 0.000 0.860 98 G HN 0.327 nan 8.290 nan 0.000 0.470 99 E N 2.016 122.227 120.200 0.018 0.000 2.055 99 E HA -0.232 4.118 4.350 0.000 0.000 0.209 99 E C 2.401 179.011 176.600 0.017 0.000 1.036 99 E CA 2.138 58.556 56.400 0.029 0.000 0.849 99 E CB -0.062 29.654 29.700 0.027 0.000 0.767 99 E HN 0.459 nan 8.360 nan 0.000 0.461 100 S N -0.178 115.518 115.700 -0.007 0.000 2.382 100 S HA -0.113 4.357 4.470 0.000 0.000 0.228 100 S C 2.122 176.692 174.600 -0.049 0.000 1.027 100 S CA 1.073 59.259 58.200 -0.023 0.000 0.991 100 S CB -0.130 63.044 63.200 -0.043 0.000 0.823 100 S HN 0.218 nan 8.310 nan 0.000 0.469 101 S N 1.729 117.391 115.700 -0.064 0.000 2.387 101 S HA -0.038 4.432 4.470 0.000 0.000 0.226 101 S C 1.854 176.379 174.600 -0.123 0.000 1.026 101 S CA 0.551 58.690 58.200 -0.102 0.000 0.972 101 S CB -0.404 62.737 63.200 -0.098 0.000 0.814 101 S HN 0.531 nan 8.310 nan 0.000 0.477 102 N N 1.421 120.090 118.700 -0.052 0.000 2.142 102 N HA -0.079 4.661 4.740 0.000 0.000 0.186 102 N C 1.789 177.299 175.510 -0.001 0.000 1.023 102 N CA 0.903 53.949 53.050 -0.006 0.000 0.852 102 N CB -0.030 38.535 38.487 0.130 0.000 0.998 102 N HN 0.349 nan 8.380 nan 0.000 0.424 103 R N 0.331 120.843 120.500 0.020 0.000 2.075 103 R HA 0.012 4.352 4.340 0.000 0.000 0.232 103 R C 1.122 177.422 176.300 0.000 0.000 1.126 103 R CA 0.405 56.528 56.100 0.038 0.000 0.963 103 R CB -0.352 29.971 30.300 0.038 0.000 0.858 103 R HN 0.053 nan 8.270 nan 0.000 0.435 107 N N 2.701 121.504 118.700 0.173 0.000 2.441 107 N HA -0.033 4.707 4.740 0.000 0.000 0.251 107 N C 0.560 176.074 175.510 0.007 0.000 1.242 107 N CA 1.440 54.530 53.050 0.067 0.000 0.898 107 N CB 0.902 39.398 38.487 0.016 0.000 1.100 107 N HN 0.143 nan 8.380 nan 0.000 0.443 108 D N 1.524 121.839 120.400 -0.142 0.000 2.424 108 D HA 0.008 4.648 4.640 0.000 0.000 0.220 108 D C 0.414 176.163 176.300 -0.918 0.000 1.150 108 D CA -0.137 53.570 54.000 -0.489 0.000 0.831 108 D CB -0.032 40.631 40.800 -0.229 0.000 0.981 108 D HN 0.357 nan 8.370 nan 0.000 0.500 109 R N 0.755 120.955 120.500 -0.500 0.000 2.267 109 R HA 0.119 4.459 4.340 0.000 0.000 0.319 109 R C -0.588 175.537 176.300 -0.291 0.000 1.067 109 R CA -0.297 55.585 56.100 -0.363 0.000 0.936 109 R CB 0.258 30.474 30.300 -0.139 0.000 1.006 109 R HN -0.032 nan 8.270 nan 0.000 0.452 110 Y N 2.189 122.515 120.300 0.043 0.000 2.481 110 Y HA 0.065 4.615 4.550 0.000 0.000 0.247 110 Y C 1.045 176.969 175.900 0.040 0.000 1.151 110 Y CA -0.498 57.630 58.100 0.046 0.000 1.238 110 Y CB 0.527 39.015 38.460 0.046 0.000 1.179 110 Y HN 0.672 nan 8.280 nan 0.000 0.524 111 D N -0.699 119.783 120.400 0.137 0.000 2.379 111 D HA 0.026 4.666 4.640 0.000 0.000 0.208 111 D C 0.632 176.973 176.300 0.068 0.000 1.065 111 D CA 0.424 54.483 54.000 0.099 0.000 0.848 111 D CB 0.137 40.981 40.800 0.073 0.000 0.949 111 D HN 0.244 nan 8.370 nan 0.000 0.509 112 T N -1.315 113.275 114.554 0.060 0.000 2.942 112 T HA 0.426 4.776 4.350 0.000 0.000 0.289 112 T C -0.173 174.554 174.700 0.045 0.000 1.044 112 T CA -0.963 61.162 62.100 0.041 0.000 1.023 112 T CB 1.912 70.794 68.868 0.023 0.000 1.123 112 T HN -0.122 nan 8.240 nan 0.000 0.512 113 L N 3.179 124.416 121.223 0.023 0.000 2.628 113 L HA 0.141 4.481 4.340 0.000 0.000 0.274 113 L C 1.587 178.463 176.870 0.010 0.000 1.209 113 L CA -0.136 54.710 54.840 0.009 0.000 0.930 113 L CB -0.537 41.509 42.059 -0.022 0.000 1.183 113 L HN 0.890 nan 8.230 nan 0.000 0.492 114 L N 5.405 126.644 121.223 0.026 0.000 1.990 114 L HA -0.246 4.094 4.340 0.000 0.000 0.213 114 L C 2.059 178.938 176.870 0.015 0.000 1.072 114 L CA 2.109 56.971 54.840 0.036 0.000 0.755 114 L CB -0.120 41.968 42.059 0.048 0.000 0.889 114 L HN 0.835 nan 8.230 nan 0.000 0.432 115 I N -2.563 117.985 120.570 -0.036 0.000 3.010 115 I HA -0.084 4.086 4.170 0.000 0.000 0.271 115 I C 2.068 178.086 176.117 -0.165 0.000 1.293 115 I CA 1.188 62.406 61.300 -0.135 0.000 1.452 115 I CB -0.635 37.154 38.000 -0.350 0.000 1.082 115 I HN 0.192 nan 8.210 nan 0.000 0.484 116 A N 1.082 123.857 122.820 -0.076 0.000 2.218 116 A HA 0.199 4.519 4.320 0.000 0.000 0.209 116 A C 1.253 178.845 177.584 0.012 0.000 1.168 116 A CA -0.219 51.791 52.037 -0.045 0.000 0.804 116 A CB -0.305 18.674 19.000 -0.036 0.000 0.834 116 A HN 0.406 nan 8.150 nan 0.000 0.482 117 R N 1.159 121.680 120.500 0.035 0.000 2.484 117 R HA 0.157 4.497 4.340 0.000 0.000 0.293 117 R C -1.016 175.325 176.300 0.069 0.000 1.023 117 R CA 0.025 56.152 56.100 0.044 0.000 1.037 117 R CB 0.212 30.537 30.300 0.041 0.000 0.951 117 R HN 0.267 nan 8.270 nan 0.000 0.418 118 D N 3.783 124.212 120.400 0.049 0.000 2.280 118 D HA 0.200 4.840 4.640 0.000 0.000 0.236 118 D C -1.811 174.511 176.300 0.036 0.000 1.082 118 D CA -2.522 51.508 54.000 0.051 0.000 0.834 118 D CB 1.689 42.512 40.800 0.039 0.000 1.100 118 D HN 0.138 nan 8.370 nan 0.000 0.486 119 P HA -0.087 nan 4.420 nan 0.000 0.220 119 P C 0.726 178.041 177.300 0.026 0.000 1.148 119 P CA 1.063 64.175 63.100 0.020 0.000 0.803 119 P CB 0.184 31.885 31.700 0.002 0.000 0.782 120 R N -0.332 120.183 120.500 0.025 0.000 2.127 120 R HA 0.060 4.400 4.340 0.000 0.000 0.217 120 R C 2.220 178.539 176.300 0.031 0.000 1.074 120 R CA 0.622 56.739 56.100 0.028 0.000 0.991 120 R CB -1.342 28.971 30.300 0.022 0.000 0.895 120 R HN 0.089 nan 8.270 nan 0.000 0.450 121 E N 1.949 122.165 120.200 0.027 0.000 2.051 121 E HA -0.177 4.173 4.350 0.000 0.000 0.192 121 E C 1.907 178.520 176.600 0.021 0.000 0.991 121 E CA 1.435 57.848 56.400 0.023 0.000 0.799 121 E CB -0.016 29.696 29.700 0.020 0.000 0.748 121 E HN 0.431 nan 8.360 nan 0.000 0.449 122 I N 0.909 121.491 120.570 0.021 0.000 2.226 122 I HA -0.263 3.907 4.170 0.000 0.000 0.245 122 I C 2.769 178.898 176.117 0.019 0.000 1.100 122 I CA 1.355 62.663 61.300 0.014 0.000 1.374 122 I CB -0.260 37.748 38.000 0.014 0.000 1.057 122 I HN 0.048 nan 8.210 nan 0.000 0.413 123 K N 1.121 121.549 120.400 0.047 0.000 2.057 123 K HA -0.177 4.143 4.320 0.000 0.000 0.206 123 K C 1.903 178.563 176.600 0.099 0.000 1.050 123 K CA 1.603 57.947 56.287 0.096 0.000 0.935 123 K CB -0.015 32.553 32.500 0.113 0.000 0.715 123 K HN 0.168 nan 8.250 nan 0.000 0.439 124 N N 0.662 119.400 118.700 0.064 0.000 2.120 124 N HA -0.126 4.614 4.740 0.000 0.000 0.188 124 N C 1.577 177.109 175.510 0.037 0.000 1.024 124 N CA 1.459 54.542 53.050 0.055 0.000 0.852 124 N CB -0.507 38.003 38.487 0.038 0.000 1.003 124 N HN 0.344 nan 8.380 nan 0.000 0.424 125 A N 0.875 123.704 122.820 0.016 0.000 1.908 125 A HA -0.129 4.191 4.320 0.000 0.000 0.218 125 A C 2.252 179.813 177.584 -0.038 0.000 1.181 125 A CA 1.199 53.235 52.037 -0.003 0.000 0.627 125 A CB -0.790 18.205 19.000 -0.008 0.000 0.818 125 A HN 0.262 nan 8.150 nan 0.000 0.445 126 I N -0.570 119.945 120.570 -0.090 0.000 2.179 126 I HA -0.269 3.902 4.170 0.000 0.000 0.242 126 I C 2.472 178.460 176.117 -0.214 0.000 1.088 126 I CA 1.722 62.862 61.300 -0.267 0.000 1.357 126 I CB -0.573 37.118 38.000 -0.515 0.000 1.051 126 I HN 0.389 nan 8.210 nan 0.000 0.409 127 E N 0.745 120.954 120.200 0.016 0.000 2.097 127 E HA -0.312 4.038 4.350 0.000 0.000 0.196 127 E C 2.058 178.701 176.600 0.072 0.000 1.000 127 E CA 1.501 57.993 56.400 0.153 0.000 0.804 127 E CB -0.076 29.733 29.700 0.181 0.000 0.740 127 E HN 0.225 nan 8.360 nan 0.000 0.454 128 K N 0.844 121.270 120.400 0.043 0.000 1.985 128 K HA -0.131 4.189 4.320 0.000 0.000 0.210 128 K C 2.195 178.835 176.600 0.065 0.000 1.047 128 K CA 1.785 58.100 56.287 0.047 0.000 0.932 128 K CB -0.773 31.747 32.500 0.035 0.000 0.716 128 K HN 0.010 nan 8.250 nan 0.000 0.439 129 S N -0.438 115.296 115.700 0.056 0.000 2.372 129 S HA -0.159 4.312 4.470 0.000 0.000 0.227 129 S C 1.961 176.718 174.600 0.263 0.000 1.044 129 S CA 1.816 60.107 58.200 0.152 0.000 1.050 129 S CB -0.567 62.688 63.200 0.092 0.000 0.901 129 S HN 0.169 nan 8.310 nan 0.000 0.447 130 V N 1.331 121.268 119.914 0.038 0.000 2.295 130 V HA -0.159 3.961 4.120 0.000 0.000 0.246 130 V C 2.712 178.929 176.094 0.206 0.000 1.049 130 V CA 2.370 64.713 62.300 0.071 0.000 1.024 130 V CB -1.481 30.291 31.823 -0.086 0.000 0.648 130 V HN 0.604 nan 8.190 nan 0.000 0.447 131 T N -0.314 114.323 114.554 0.138 0.000 2.665 131 T HA -0.243 4.107 4.350 0.000 0.000 0.268 131 T C 1.640 176.408 174.700 0.114 0.000 1.035 131 T CA 1.833 64.002 62.100 0.115 0.000 1.151 131 T CB -0.477 68.437 68.868 0.077 0.000 0.862 131 T HN 0.466 nan 8.240 nan 0.000 0.438 132 D N 0.485 120.949 120.400 0.107 0.000 2.190 132 D HA -0.054 4.587 4.640 0.000 0.000 0.200 132 D C 1.256 177.527 176.300 -0.049 0.000 0.992 132 D CA 0.934 54.939 54.000 0.008 0.000 0.854 132 D CB -0.366 40.410 40.800 -0.039 0.000 0.936 132 D HN 0.418 nan 8.370 nan 0.000 0.462 133 F N -0.369 119.646 119.950 0.108 0.000 2.731 133 F HA 0.262 4.789 4.527 0.000 0.000 0.304 133 F C 1.681 177.536 175.800 0.092 0.000 1.133 133 F CA 0.191 58.258 58.000 0.111 0.000 1.380 133 F CB 0.286 39.407 39.000 0.202 0.000 1.079 133 F HN -0.022 nan 8.300 nan 0.000 0.550 134 G N 0.460 109.379 108.800 0.198 0.000 2.176 134 G HA2 0.087 4.047 3.960 0.000 0.000 0.252 134 G HA3 0.087 4.047 3.960 0.000 0.000 0.252 134 G C 0.503 175.490 174.900 0.146 0.000 1.024 134 G CA 0.100 45.281 45.100 0.136 0.000 0.755 134 G HN 1.134 nan 8.290 nan 0.000 0.507 135 G N -2.393 106.513 108.800 0.177 0.000 2.515 135 G HA2 0.223 4.184 3.960 0.000 0.000 0.686 135 G HA3 0.223 4.184 3.960 0.000 0.000 0.686 135 G C 0.389 175.398 174.900 0.181 0.000 1.274 135 G CA -0.058 45.132 45.100 0.151 0.000 0.874 135 G HN 1.467 nan 8.290 nan 0.000 0.631 136 L N 0.600 121.914 121.223 0.152 0.000 2.012 136 L HA 0.020 4.360 4.340 0.000 0.000 0.210 136 L C 2.792 179.755 176.870 0.155 0.000 1.073 136 L CA 3.073 58.007 54.840 0.156 0.000 0.748 136 L CB -0.619 41.530 42.059 0.151 0.000 0.891 136 L HN 0.753 nan 8.230 nan 0.000 0.431 137 E N -0.330 119.939 120.200 0.115 0.000 2.049 137 E HA -0.303 4.047 4.350 0.000 0.000 0.198 137 E C 2.072 178.730 176.600 0.096 0.000 1.007 137 E CA 1.983 58.437 56.400 0.091 0.000 0.809 137 E CB -0.561 29.181 29.700 0.069 0.000 0.749 137 E HN 0.609 nan 8.360 nan 0.000 0.450 138 N N -0.299 118.471 118.700 0.116 0.000 2.244 138 N HA -0.152 4.588 4.740 0.000 0.000 0.183 138 N C 1.687 177.260 175.510 0.105 0.000 1.016 138 N CA 0.710 53.828 53.050 0.114 0.000 0.866 138 N CB -0.205 38.367 38.487 0.141 0.000 0.980 138 N HN 0.181 nan 8.380 nan 0.000 0.430 139 Y N 1.442 121.744 120.300 0.002 0.000 2.114 139 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 139 Y C 1.905 177.692 175.900 -0.189 0.000 1.143 139 Y CA 1.646 59.642 58.100 -0.173 0.000 1.135 139 Y CB 0.004 38.366 38.460 -0.163 0.000 0.980 139 Y HN -0.076 nan 8.280 nan 0.000 0.499 140 K N 0.045 120.522 120.400 0.127 0.000 2.063 140 K HA -0.260 4.060 4.320 0.000 0.000 0.208 140 K C 2.124 178.691 176.600 -0.056 0.000 1.048 140 K CA 1.942 58.259 56.287 0.050 0.000 0.928 140 K CB -0.240 32.313 32.500 0.088 0.000 0.713 140 K HN 0.416 nan 8.250 nan 0.000 0.442 141 E N 0.315 120.494 120.200 -0.035 0.000 2.077 141 E HA -0.172 4.178 4.350 0.000 0.000 0.193 141 E C 1.510 178.062 176.600 -0.081 0.000 0.989 141 E CA 0.895 57.273 56.400 -0.037 0.000 0.800 141 E CB 0.167 29.867 29.700 -0.001 0.000 0.746 141 E HN 0.056 nan 8.360 nan 0.000 0.452 142 L N -0.250 120.889 121.223 -0.140 0.000 2.341 142 L HA -0.005 4.336 4.340 0.000 0.000 0.214 142 L C 1.811 178.514 176.870 -0.279 0.000 1.115 142 L CA 1.306 56.048 54.840 -0.163 0.000 0.820 142 L CB 0.090 42.093 42.059 -0.093 0.000 0.944 142 L HN 0.090 nan 8.230 nan 0.000 0.452 143 T N -2.354 111.950 114.554 -0.417 0.000 3.054 143 T HA 0.474 4.824 4.350 0.000 0.000 0.255 143 T C 1.369 175.933 174.700 -0.228 0.000 1.035 143 T CA 0.512 62.338 62.100 -0.457 0.000 0.941 143 T CB 0.643 68.984 68.868 -0.878 0.000 1.026 143 T HN 0.340 nan 8.240 nan 0.000 0.533 144 G N 0.841 109.551 108.800 -0.150 0.000 2.253 144 G HA2 0.081 4.041 3.960 0.000 0.000 0.209 144 G HA3 0.081 4.041 3.960 0.000 0.000 0.209 144 G C 0.914 175.785 174.900 -0.049 0.000 0.997 144 G CA 0.037 45.088 45.100 -0.082 0.000 0.640 144 G HN 1.327 nan 8.290 nan 0.000 0.496 145 G N -0.810 107.964 108.800 -0.044 0.000 2.227 145 G HA2 0.359 4.319 3.960 0.000 0.000 0.168 145 G HA3 0.359 4.319 3.960 0.000 0.000 0.168 145 G C 0.663 175.580 174.900 0.028 0.000 1.006 145 G CA 1.079 46.177 45.100 -0.003 0.000 0.684 145 G HN 2.164 nan 8.290 nan 0.000 0.489 146 A N 0.748 123.587 122.820 0.032 0.000 2.454 146 A HA 0.495 4.815 4.320 0.000 0.000 0.260 146 A C 0.177 177.823 177.584 0.104 0.000 1.106 146 A CA 0.414 52.487 52.037 0.059 0.000 0.780 146 A CB 0.374 19.404 19.000 0.050 0.000 1.044 146 A HN 0.279 nan 8.150 nan 0.000 0.498 147 D N 4.039 124.483 120.400 0.073 0.000 2.336 147 D HA 0.205 4.845 4.640 0.000 0.000 0.249 147 D C -1.486 174.811 176.300 -0.004 0.000 1.213 147 D CA -1.539 52.501 54.000 0.067 0.000 0.870 147 D CB 1.195 42.058 40.800 0.105 0.000 1.076 147 D HN 0.295 nan 8.370 nan 0.000 0.483 148 P HA -0.003 nan 4.420 nan 0.000 0.245 148 P C 0.889 177.986 177.300 -0.338 0.000 1.212 148 P CA 0.198 63.120 63.100 -0.297 0.000 0.774 148 P CB -0.013 31.343 31.700 -0.574 0.000 0.999 149 F N 0.494 120.402 119.950 -0.069 0.000 2.664 149 F HA 0.262 4.789 4.527 0.000 0.000 0.296 149 F C 1.734 177.529 175.800 -0.008 0.000 1.125 149 F CA -0.248 57.727 58.000 -0.041 0.000 1.444 149 F CB -0.750 38.223 39.000 -0.045 0.000 1.114 149 F HN -0.128 nan 8.300 nan 0.000 0.576 150 A N 0.894 123.804 122.820 0.150 0.000 2.386 150 A HA 0.428 4.748 4.320 0.000 0.000 0.248 150 A C 0.480 178.123 177.584 0.097 0.000 1.082 150 A CA -0.528 51.575 52.037 0.110 0.000 0.789 150 A CB 0.036 19.085 19.000 0.082 0.000 1.025 150 A HN 0.207 nan 8.150 nan 0.000 0.490 154 P HA 0.324 nan 4.420 nan 0.000 0.267 154 P C 0.711 177.825 177.300 -0.310 0.000 1.205 154 P CA -0.425 62.333 63.100 -0.571 0.000 0.765 154 P CB 0.540 31.503 31.700 -1.229 0.000 0.828 158 L N 2.603 123.860 121.223 0.056 0.000 2.042 158 L HA 0.031 4.371 4.340 0.000 0.000 0.210 158 L C 3.039 180.014 176.870 0.175 0.000 1.076 158 L CA 3.285 58.216 54.840 0.152 0.000 0.749 158 L CB -0.487 41.624 42.059 0.086 0.000 0.893 158 L HN 0.455 nan 8.230 nan 0.000 0.432 159 S N -0.565 115.136 115.700 0.001 0.000 2.338 159 S HA -0.145 4.325 4.470 0.000 0.000 0.218 159 S C 2.180 176.901 174.600 0.202 0.000 1.032 159 S CA 0.976 59.211 58.200 0.059 0.000 0.999 159 S CB -1.218 61.884 63.200 -0.163 0.000 0.905 159 S HN 0.503 nan 8.310 nan 0.000 0.439 160 A N 3.237 126.103 122.820 0.077 0.000 1.873 160 A HA -0.208 4.112 4.320 0.000 0.000 0.218 160 A C 2.181 179.816 177.584 0.084 0.000 1.193 160 A CA 2.089 54.163 52.037 0.061 0.000 0.629 160 A CB -1.284 17.689 19.000 -0.045 0.000 0.826 160 A HN 0.609 nan 8.150 nan 0.000 0.447 161 N N 0.507 119.213 118.700 0.010 0.000 2.069 161 N HA -0.136 4.604 4.740 0.000 0.000 0.191 161 N C 1.528 177.092 175.510 0.091 0.000 1.031 161 N CA 1.552 54.541 53.050 -0.101 0.000 0.852 161 N CB -0.612 37.618 38.487 -0.428 0.000 1.018 161 N HN 0.538 nan 8.380 nan 0.000 0.423 162 N N 0.800 119.652 118.700 0.253 0.000 2.171 162 N HA 0.042 4.783 4.740 0.000 0.000 0.184 162 N C 1.889 177.527 175.510 0.214 0.000 1.021 162 N CA 0.464 53.695 53.050 0.301 0.000 0.854 162 N CB -0.026 38.720 38.487 0.431 0.000 0.994 162 N HN 0.277 nan 8.380 nan 0.000 0.426 163 I N 0.194 120.916 120.570 0.253 0.000 2.394 163 I HA -0.218 3.953 4.170 0.000 0.000 0.251 163 I C 2.099 178.256 176.117 0.067 0.000 1.136 163 I CA 0.604 62.001 61.300 0.161 0.000 1.425 163 I CB -0.224 37.902 38.000 0.210 0.000 1.079 163 I HN -0.014 nan 8.210 nan 0.000 0.425 164 F N 2.061 121.988 119.950 -0.038 0.000 2.102 164 F HA -0.249 4.279 4.527 0.000 0.000 0.298 164 F C 2.488 178.215 175.800 -0.122 0.000 1.105 164 F CA 1.787 59.724 58.000 -0.105 0.000 1.239 164 F CB -0.135 38.808 39.000 -0.095 0.000 0.991 164 F HN -0.179 nan 8.300 nan 0.000 0.474 165 K N 0.126 120.630 120.400 0.173 0.000 2.020 165 K HA -0.187 4.133 4.320 0.000 0.000 0.212 165 K C 1.029 177.610 176.600 -0.031 0.000 1.050 165 K CA 1.136 57.470 56.287 0.078 0.000 0.929 165 K CB -0.755 31.828 32.500 0.140 0.000 0.714 165 K HN 0.175 nan 8.250 nan 0.000 0.443 169 E N 1.661 121.795 120.200 -0.110 0.000 2.338 169 E HA 0.432 4.782 4.350 0.000 0.000 0.272 169 E C 0.532 177.126 176.600 -0.011 0.000 1.029 169 E CA -0.230 56.143 56.400 -0.045 0.000 0.872 169 E CB 2.005 31.688 29.700 -0.030 0.000 1.015 169 E HN 0.358 nan 8.360 nan 0.000 0.417 170 K N 1.720 122.121 120.400 0.001 0.000 2.386 170 K HA -0.037 4.283 4.320 0.000 0.000 0.237 170 K C 0.375 176.965 176.600 -0.017 0.000 1.122 170 K CA 0.685 56.970 56.287 -0.003 0.000 0.838 170 K CB 0.440 32.947 32.500 0.012 0.000 1.364 170 K HN 0.441 nan 8.250 nan 0.000 0.440 171 D N -0.248 120.149 120.400 -0.005 0.000 2.520 171 D HA 0.113 4.753 4.640 0.000 0.000 0.223 171 D C -0.444 175.857 176.300 0.001 0.000 1.186 171 D CA -0.160 53.834 54.000 -0.011 0.000 0.821 171 D CB 0.820 41.614 40.800 -0.010 0.000 1.072 171 D HN -0.035 nan 8.370 nan 0.000 0.518 172 V N 1.995 121.918 119.914 0.015 0.000 2.378 172 V HA 0.408 4.528 4.120 0.000 0.000 0.288 172 V C -2.399 173.714 176.094 0.031 0.000 1.016 172 V CA -1.783 60.533 62.300 0.027 0.000 0.840 172 V CB 1.697 33.545 31.823 0.041 0.000 0.994 172 V HN -0.124 nan 8.190 nan 0.000 0.431 173 P HA 0.193 nan 4.420 nan 0.000 0.262 173 P C -0.625 176.711 177.300 0.059 0.000 1.182 173 P CA 0.373 63.500 63.100 0.045 0.000 0.761 173 P CB 0.392 32.121 31.700 0.049 0.000 0.795 174 I N 2.715 123.324 120.570 0.064 0.000 2.362 174 I HA 0.229 4.399 4.170 0.000 0.000 0.289 174 I C 0.229 176.406 176.117 0.100 0.000 0.994 174 I CA -0.520 60.828 61.300 0.079 0.000 1.158 174 I CB 1.494 39.522 38.000 0.046 0.000 1.315 174 I HN 0.183 nan 8.210 nan 0.000 0.451 175 D N 8.961 129.413 120.400 0.087 0.000 2.428 175 D HA 0.270 4.910 4.640 0.000 0.000 0.221 175 D C -1.850 174.435 176.300 -0.025 0.000 1.123 175 D CA -2.303 51.742 54.000 0.075 0.000 0.869 175 D CB 1.658 42.519 40.800 0.101 0.000 1.032 175 D HN 0.166 nan 8.370 nan 0.000 0.506 176 P HA -0.062 nan 4.420 nan 0.000 0.226 176 P C 1.190 178.363 177.300 -0.212 0.000 1.153 176 P CA 0.928 63.829 63.100 -0.331 0.000 0.777 176 P CB 0.112 31.513 31.700 -0.498 0.000 0.794 177 T N -5.165 109.295 114.554 -0.157 0.000 3.067 177 T HA 0.078 4.428 4.350 0.000 0.000 0.261 177 T C 1.622 176.350 174.700 0.045 0.000 1.110 177 T CA 0.891 62.966 62.100 -0.040 0.000 1.113 177 T CB -0.750 68.111 68.868 -0.012 0.000 0.917 177 T HN -0.075 nan 8.240 nan 0.000 0.499 178 S N 1.081 116.804 115.700 0.038 0.000 2.502 178 S HA 0.393 4.864 4.470 0.000 0.000 0.215 178 S C 0.895 175.523 174.600 0.046 0.000 1.009 178 S CA -0.547 57.684 58.200 0.052 0.000 0.908 178 S CB -0.287 62.944 63.200 0.051 0.000 0.801 178 S HN 0.780 nan 8.310 nan 0.000 0.505 179 I N 0.900 121.474 120.570 0.005 0.000 2.892 179 I HA 0.234 4.404 4.170 0.000 0.000 0.287 179 I C 0.361 176.438 176.117 -0.067 0.000 1.205 179 I CA -0.407 60.860 61.300 -0.055 0.000 1.409 179 I CB 0.396 38.317 38.000 -0.132 0.000 1.367 179 I HN -0.011 nan 8.210 nan 0.000 0.597 180 E N 3.938 124.094 120.200 -0.073 0.000 2.344 180 E HA 0.169 4.519 4.350 0.000 0.000 0.270 180 E C -1.595 174.902 176.600 -0.171 0.000 1.021 180 E CA -0.279 56.096 56.400 -0.042 0.000 0.887 180 E CB 0.580 30.258 29.700 -0.036 0.000 0.997 180 E HN 0.591 nan 8.360 nan 0.000 0.429 181 Y N 2.884 123.105 120.300 -0.131 0.000 2.420 181 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 181 Y C 0.140 175.879 175.900 -0.268 0.000 1.094 181 Y CA -0.892 57.088 58.100 -0.199 0.000 1.126 181 Y CB 1.322 39.669 38.460 -0.188 0.000 1.217 181 Y HN 0.396 nan 8.280 nan 0.000 0.462 182 L N 2.051 123.086 121.223 -0.314 0.000 2.312 182 L HA 0.285 4.625 4.340 0.000 0.000 0.281 182 L C 0.824 177.428 176.870 -0.443 0.000 1.070 182 L CA 0.195 54.761 54.840 -0.456 0.000 0.805 182 L CB 1.382 42.990 42.059 -0.752 0.000 1.174 182 L HN 0.807 nan 8.230 nan 0.000 0.434 183 E N 1.077 121.122 120.200 -0.258 0.000 2.414 183 E HA 0.066 4.416 4.350 0.000 0.000 0.208 183 E C 0.365 176.910 176.600 -0.092 0.000 0.820 183 E CA 0.153 56.460 56.400 -0.156 0.000 1.143 183 E CB 0.658 30.304 29.700 -0.090 0.000 1.150 183 E HN 0.646 nan 8.360 nan 0.000 0.540 184 N N 0.765 119.415 118.700 -0.084 0.000 2.328 184 N HA 0.074 4.815 4.740 0.000 0.000 0.247 184 N C -1.459 174.049 175.510 -0.003 0.000 1.165 184 N CA 0.100 53.134 53.050 -0.026 0.000 0.873 184 N CB 1.473 39.949 38.487 -0.019 0.000 1.125 184 N HN 0.040 nan 8.380 nan 0.000 0.513 185 T N -2.317 112.231 114.554 -0.009 0.000 2.848 185 T HA 0.538 4.888 4.350 0.000 0.000 0.285 185 T C 0.279 175.130 174.700 0.251 0.000 0.995 185 T CA -0.929 61.219 62.100 0.080 0.000 0.970 185 T CB 1.568 70.469 68.868 0.055 0.000 0.976 185 T HN 0.045 nan 8.240 nan 0.000 0.441 186 S N 2.451 118.297 115.700 0.244 0.000 2.600 186 S HA 0.310 4.781 4.470 0.000 0.000 0.265 186 S C 0.844 175.657 174.600 0.355 0.000 1.325 186 S CA -0.741 57.636 58.200 0.295 0.000 1.002 186 S CB 0.148 63.457 63.200 0.181 0.000 0.921 186 S HN 0.635 nan 8.310 nan 0.000 0.554 187 F N 1.692 121.671 119.950 0.048 0.000 2.171 187 F HA 0.039 4.567 4.527 0.000 0.000 0.300 187 F C 2.406 178.192 175.800 -0.024 0.000 1.090 187 F CA 1.563 59.465 58.000 -0.164 0.000 1.293 187 F CB -0.963 37.862 39.000 -0.291 0.000 1.013 187 F HN 0.768 nan 8.300 nan 0.000 0.486 188 A N -0.246 122.607 122.820 0.055 0.000 1.898 188 A HA -0.167 4.153 4.320 0.000 0.000 0.216 188 A C 2.192 179.742 177.584 -0.056 0.000 1.181 188 A CA 1.548 53.568 52.037 -0.028 0.000 0.620 188 A CB -0.924 18.103 19.000 0.045 0.000 0.819 188 A HN 0.468 nan 8.150 nan 0.000 0.442 189 E N -1.270 118.943 120.200 0.021 0.000 2.048 189 E HA -0.326 4.024 4.350 0.000 0.000 0.202 189 E C 1.985 178.590 176.600 0.007 0.000 1.021 189 E CA 1.973 58.393 56.400 0.033 0.000 0.825 189 E CB -0.258 29.498 29.700 0.094 0.000 0.756 189 E HN 0.819 nan 8.360 nan 0.000 0.454 190 H N -0.282 118.741 119.070 -0.079 0.000 2.326 190 H HA -0.052 4.504 4.556 0.000 0.000 0.301 190 H C 1.999 177.171 175.328 -0.260 0.000 1.081 190 H CA 1.523 57.503 56.048 -0.112 0.000 1.334 190 H CB -0.178 29.606 29.762 0.036 0.000 1.385 190 H HN -0.034 nan 8.280 nan 0.000 0.504 191 V N 1.028 120.686 119.914 -0.428 0.000 2.332 191 V HA -0.285 3.835 4.120 0.000 0.000 0.248 191 V C 1.967 177.852 176.094 -0.349 0.000 1.055 191 V CA 2.009 64.013 62.300 -0.492 0.000 1.038 191 V CB -0.526 30.973 31.823 -0.540 0.000 0.651 191 V HN 0.543 nan 8.190 nan 0.000 0.450 192 N N 0.532 119.085 118.700 -0.245 0.000 2.348 192 N HA -0.141 4.600 4.740 0.000 0.000 0.185 192 N C 1.857 177.256 175.510 -0.184 0.000 1.019 192 N CA 1.913 54.860 53.050 -0.172 0.000 0.880 192 N CB -0.399 38.022 38.487 -0.110 0.000 0.965 192 N HN 0.761 nan 8.380 nan 0.000 0.437 193 T N -2.792 111.612 114.554 -0.251 0.000 3.044 193 T HA 0.230 4.580 4.350 0.000 0.000 0.250 193 T C 0.928 175.449 174.700 -0.300 0.000 1.081 193 T CA -0.180 61.780 62.100 -0.233 0.000 1.040 193 T CB 0.050 68.794 68.868 -0.207 0.000 0.962 193 T HN -0.051 nan 8.240 nan 0.000 0.506 194 L N 2.039 122.999 121.223 -0.438 0.000 2.464 194 L HA 0.384 4.724 4.340 0.000 0.000 0.264 194 L C 0.542 177.299 176.870 -0.189 0.000 1.199 194 L CA -0.640 53.895 54.840 -0.509 0.000 0.818 194 L CB 0.334 41.864 42.059 -0.883 0.000 1.102 194 L HN 0.227 nan 8.230 nan 0.000 0.473 195 D N -0.155 120.277 120.400 0.053 0.000 2.225 195 D HA 0.141 4.781 4.640 0.000 0.000 0.249 195 D C 0.492 176.824 176.300 0.053 0.000 1.052 195 D CA -0.310 53.730 54.000 0.067 0.000 0.909 195 D CB 1.852 42.724 40.800 0.120 0.000 1.186 195 D HN 0.459 nan 8.370 nan 0.000 0.431 196 S N 1.718 117.337 115.700 -0.135 0.000 2.406 196 S HA -0.078 4.392 4.470 0.000 0.000 0.224 196 S C 1.131 175.583 174.600 -0.247 0.000 1.030 196 S CA 0.618 58.668 58.200 -0.250 0.000 0.958 196 S CB -0.259 62.675 63.200 -0.443 0.000 0.811 196 S HN 0.614 nan 8.310 nan 0.000 0.489 197 H N 0.751 119.816 119.070 -0.008 0.000 2.517 197 H HA 0.331 4.888 4.556 0.000 0.000 0.282 197 H C 0.033 175.312 175.328 -0.083 0.000 1.023 197 H CA 0.039 56.064 56.048 -0.039 0.000 1.169 197 H CB 0.275 30.015 29.762 -0.035 0.000 1.454 197 H HN 0.106 nan 8.280 nan 0.000 0.556 198 K N 1.391 121.767 120.400 -0.040 0.000 2.156 198 K HA 0.257 4.578 4.320 0.000 0.000 0.250 198 K C -0.381 175.991 176.600 -0.380 0.000 0.955 198 K CA -0.942 55.198 56.287 -0.244 0.000 0.855 198 K CB 1.588 33.872 32.500 -0.360 0.000 1.101 198 K HN 0.191 nan 8.250 nan 0.000 0.434 199 N N 1.858 120.203 118.700 -0.592 0.000 2.456 199 N HA 0.298 5.038 4.740 0.000 0.000 0.288 199 N C -0.993 174.037 175.510 -0.800 0.000 1.059 199 N CA -0.121 52.517 53.050 -0.687 0.000 0.946 199 N CB 0.816 38.560 38.487 -1.237 0.000 1.150 199 N HN 0.374 nan 8.380 nan 0.000 0.479 200 Y N -0.617 119.673 120.300 -0.016 0.000 2.512 200 Y HA 0.471 5.021 4.550 0.000 0.000 0.348 200 Y C -0.110 176.038 175.900 0.414 0.000 0.990 200 Y CA -1.038 57.190 58.100 0.212 0.000 1.033 200 Y CB 1.924 40.460 38.460 0.127 0.000 1.259 200 Y HN 0.149 nan 8.280 nan 0.000 0.461 201 V N 3.587 123.800 119.914 0.497 0.000 2.540 201 V HA 0.708 4.829 4.120 0.000 0.000 0.302 201 V C -1.387 174.926 176.094 0.364 0.000 1.035 201 V CA -0.711 61.758 62.300 0.282 0.000 0.873 201 V CB 1.676 33.446 31.823 -0.090 0.000 0.992 201 V HN 0.579 nan 8.190 nan 0.000 0.428 202 V N 7.892 128.009 119.914 0.338 0.000 2.398 202 V HA 0.491 4.611 4.120 0.000 0.000 0.286 202 V C 0.022 176.256 176.094 0.234 0.000 1.026 202 V CA -0.496 62.002 62.300 0.330 0.000 0.868 202 V CB 1.566 33.573 31.823 0.307 0.000 0.982 202 V HN 0.803 nan 8.190 nan 0.000 0.443 203 I N 5.751 126.437 120.570 0.192 0.000 2.315 203 I HA 0.508 4.678 4.170 0.000 0.000 0.291 203 I C -0.638 175.469 176.117 -0.016 0.000 1.006 203 I CA -0.111 61.185 61.300 -0.008 0.000 1.265 203 I CB 1.071 38.901 38.000 -0.283 0.000 1.387 203 I HN 0.408 nan 8.210 nan 0.000 0.475 204 V N 7.303 127.051 119.914 -0.277 0.000 2.384 204 V HA 0.373 4.494 4.120 0.000 0.000 0.287 204 V C -0.082 175.799 176.094 -0.355 0.000 1.020 204 V CA -0.754 61.321 62.300 -0.375 0.000 0.850 204 V CB 1.368 32.615 31.823 -0.961 0.000 0.987 204 V HN 0.698 nan 8.190 nan 0.000 0.436 205 N N 3.545 122.144 118.700 -0.169 0.000 2.589 205 N HA 0.141 4.881 4.740 0.000 0.000 0.232 205 N C -0.914 174.546 175.510 -0.082 0.000 1.015 205 N CA -0.221 52.721 53.050 -0.180 0.000 0.931 205 N CB 0.995 39.305 38.487 -0.295 0.000 1.150 205 N HN 0.682 nan 8.380 nan 0.000 0.512 206 D N 2.273 122.664 120.400 -0.015 0.000 2.456 206 D HA 0.227 4.867 4.640 0.000 0.000 0.219 206 D C 1.179 177.531 176.300 0.087 0.000 1.126 206 D CA -0.372 53.673 54.000 0.076 0.000 0.890 206 D CB 0.704 41.617 40.800 0.189 0.000 1.025 206 D HN 0.730 nan 8.370 nan 0.000 0.511 207 G N 3.491 112.334 108.800 0.072 0.000 2.498 207 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 207 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 207 G C 1.588 176.598 174.900 0.184 0.000 1.119 207 G CA 0.404 45.567 45.100 0.104 0.000 0.766 207 G HN 0.370 nan 8.290 nan 0.000 0.552 208 R N -0.671 119.930 120.500 0.168 0.000 2.093 208 R HA 0.193 4.533 4.340 0.000 0.000 0.224 208 R C 2.023 178.431 176.300 0.180 0.000 1.101 208 R CA 0.470 56.684 56.100 0.190 0.000 0.979 208 R CB -0.415 30.018 30.300 0.222 0.000 0.877 208 R HN 0.275 nan 8.270 nan 0.000 0.441 209 L N -0.778 120.536 121.223 0.152 0.000 2.446 209 L HA 0.322 4.662 4.340 0.000 0.000 0.219 209 L C 0.855 177.796 176.870 0.118 0.000 1.116 209 L CA 0.944 55.857 54.840 0.122 0.000 0.844 209 L CB -0.388 41.742 42.059 0.119 0.000 0.970 209 L HN 0.409 nan 8.230 nan 0.000 0.457 210 G N -0.015 108.860 108.800 0.124 0.000 2.314 210 G HA2 -0.332 3.628 3.960 0.000 0.000 0.292 210 G HA3 -0.332 3.628 3.960 0.000 0.000 0.292 210 G C -0.110 174.878 174.900 0.146 0.000 1.059 210 G CA 0.636 45.790 45.100 0.090 0.000 0.982 210 G HN 0.509 nan 8.290 nan 0.000 0.505 211 H N -0.774 118.318 119.070 0.035 0.000 2.966 211 H HA 0.579 5.135 4.556 0.000 0.000 0.347 211 H C -0.377 175.017 175.328 0.109 0.000 1.048 211 H CA -0.812 55.273 56.048 0.062 0.000 1.295 211 H CB 1.163 30.964 29.762 0.065 0.000 1.744 211 H HN 0.189 nan 8.280 nan 0.000 0.513 212 K N 4.555 124.759 120.400 -0.325 0.000 2.130 212 K HA 0.482 4.802 4.320 0.000 0.000 0.268 212 K C -1.084 175.219 176.600 -0.494 0.000 0.983 212 K CA -0.684 55.390 56.287 -0.355 0.000 0.893 212 K CB 1.441 33.809 32.500 -0.220 0.000 1.066 212 K HN 0.498 nan 8.250 nan 0.000 0.450 213 F N -0.627 119.069 119.950 -0.423 0.000 2.741 213 F HA 0.475 5.002 4.527 0.000 0.000 0.311 213 F C -1.794 173.942 175.800 -0.107 0.000 1.149 213 F CA -1.442 56.375 58.000 -0.305 0.000 0.930 213 F CB 0.808 39.605 39.000 -0.339 0.000 1.312 213 F HN 0.157 nan 8.300 nan 0.000 0.450 214 L N 2.570 123.859 121.223 0.109 0.000 2.331 214 L HA 0.645 4.985 4.340 0.000 0.000 0.275 214 L C -0.733 176.269 176.870 0.221 0.000 1.022 214 L CA -0.973 53.928 54.840 0.102 0.000 0.812 214 L CB 1.997 44.142 42.059 0.143 0.000 1.257 214 L HN 0.582 nan 8.230 nan 0.000 0.435 215 I N 1.586 122.264 120.570 0.181 0.000 2.382 215 I HA 0.220 4.390 4.170 0.000 0.000 0.286 215 I C -0.714 175.562 176.117 0.266 0.000 1.002 215 I CA -0.442 61.005 61.300 0.245 0.000 1.135 215 I CB 1.750 39.876 38.000 0.210 0.000 1.288 215 I HN 0.491 nan 8.210 nan 0.000 0.448 216 D N 7.597 128.176 120.400 0.297 0.000 2.249 216 D HA 0.403 5.043 4.640 0.000 0.000 0.246 216 D C -0.654 175.874 176.300 0.381 0.000 1.114 216 D CA -0.051 54.137 54.000 0.312 0.000 0.854 216 D CB 1.257 42.223 40.800 0.276 0.000 1.132 216 D HN 0.389 nan 8.370 nan 0.000 0.461 217 L N 6.235 127.688 121.223 0.382 0.000 2.556 217 L HA 0.325 4.665 4.340 0.000 0.000 0.243 217 L C -2.142 174.898 176.870 0.283 0.000 1.331 217 L CA -1.613 53.418 54.840 0.319 0.000 0.927 217 L CB 1.426 43.653 42.059 0.279 0.000 1.219 217 L HN 0.196 nan 8.230 nan 0.000 0.490 218 P HA 0.165 nan 4.420 nan 0.000 0.272 218 P C -0.056 177.282 177.300 0.063 0.000 1.223 218 P CA -0.126 63.055 63.100 0.135 0.000 0.784 218 P CB 1.405 33.198 31.700 0.154 0.000 0.923 226 T N -0.365 114.183 114.554 -0.011 0.000 2.893 226 T HA 0.857 5.208 4.350 0.000 0.000 0.293 226 T C -0.948 173.684 174.700 -0.112 0.000 1.027 226 T CA -0.554 61.494 62.100 -0.087 0.000 0.988 226 T CB 1.964 70.762 68.868 -0.117 0.000 1.043 226 T HN 0.634 nan 8.240 nan 0.000 0.461 227 A N 2.388 125.074 122.820 -0.223 0.000 2.380 227 A HA 0.887 5.207 4.320 0.000 0.000 0.315 227 A C -1.673 175.692 177.584 -0.364 0.000 1.101 227 A CA -0.985 50.983 52.037 -0.114 0.000 0.771 227 A CB 1.066 20.101 19.000 0.060 0.000 1.287 227 A HN 0.866 nan 8.150 nan 0.000 0.436 228 Y N 0.377 120.781 120.300 0.172 0.000 2.553 228 Y HA 0.548 5.098 4.550 0.000 0.000 0.347 228 Y C -0.202 175.843 175.900 0.242 0.000 1.019 228 Y CA -1.039 57.175 58.100 0.190 0.000 1.032 228 Y CB 1.683 40.250 38.460 0.178 0.000 1.284 228 Y HN 0.402 nan 8.280 nan 0.000 0.466 229 I N 3.917 124.783 120.570 0.495 0.000 2.336 229 I HA 0.363 4.533 4.170 0.000 0.000 0.292 229 I C -0.392 176.071 176.117 0.577 0.000 0.991 229 I CA -0.790 60.797 61.300 0.477 0.000 1.227 229 I CB 0.897 39.174 38.000 0.461 0.000 1.366 229 I HN 0.509 nan 8.210 nan 0.000 0.466 230 I N 6.849 127.635 120.570 0.360 0.000 2.378 230 I HA 0.400 4.570 4.170 0.000 0.000 0.291 230 I C -0.212 175.959 176.117 0.090 0.000 0.992 230 I CA -0.394 61.080 61.300 0.290 0.000 1.154 230 I CB 1.581 39.726 38.000 0.242 0.000 1.315 230 I HN 0.631 nan 8.210 nan 0.000 0.448 231 Q N 4.448 124.185 119.800 -0.105 0.000 2.575 231 Q HA 0.723 5.063 4.340 0.000 0.000 0.290 231 Q C -1.551 174.374 176.000 -0.126 0.000 0.963 231 Q CA -0.984 54.717 55.803 -0.170 0.000 0.783 231 Q CB 2.149 30.676 28.738 -0.352 0.000 1.467 231 Q HN 0.612 nan 8.270 nan 0.000 0.402 232 S N 0.206 115.874 115.700 -0.053 0.000 2.667 232 S HA 0.820 5.290 4.470 0.000 0.000 0.292 232 S C -1.335 173.277 174.600 0.019 0.000 1.126 232 S CA -0.530 57.646 58.200 -0.040 0.000 0.881 232 S CB 2.221 65.364 63.200 -0.095 0.000 1.132 232 S HN 0.719 nan 8.310 nan 0.000 0.492 233 D N 0.201 120.587 120.400 -0.022 0.000 2.871 233 D HA 0.242 4.882 4.640 0.000 0.000 0.209 233 D C 0.145 176.417 176.300 -0.047 0.000 1.292 233 D CA -0.417 53.562 54.000 -0.034 0.000 0.869 233 D CB 1.573 42.283 40.800 -0.150 0.000 1.663 233 D HN 0.548 nan 8.370 nan 0.000 0.557 234 L N 2.156 123.355 121.223 -0.039 0.000 2.554 234 L HA 0.250 4.590 4.340 0.000 0.000 0.226 234 L C 1.458 178.305 176.870 -0.039 0.000 1.137 234 L CA 0.840 55.657 54.840 -0.037 0.000 0.863 234 L CB -0.703 41.337 42.059 -0.032 0.000 0.985 234 L HN 0.727 nan 8.230 nan 0.000 0.451 235 G N -0.349 108.417 108.800 -0.057 0.000 2.725 235 G HA2 -0.005 3.955 3.960 0.000 0.000 0.220 235 G HA3 -0.005 3.955 3.960 0.000 0.000 0.220 235 G C 0.593 175.465 174.900 -0.046 0.000 1.357 235 G CA -0.369 44.695 45.100 -0.060 0.000 0.866 235 G HN 0.518 nan 8.290 nan 0.000 0.548 236 G N -2.496 106.281 108.800 -0.038 0.000 2.254 236 G HA2 0.305 4.265 3.960 0.000 0.000 0.225 236 G HA3 0.305 4.265 3.960 0.000 0.000 0.225 236 G C 1.660 176.545 174.900 -0.025 0.000 1.003 236 G CA 1.125 46.209 45.100 -0.026 0.000 0.622 236 G HN 2.472 nan 8.290 nan 0.000 0.507 237 G N -0.597 108.180 108.800 -0.038 0.000 2.782 237 G HA2 0.698 4.658 3.960 0.000 0.000 0.201 237 G HA3 0.698 4.658 3.960 0.000 0.000 0.201 237 G C 1.422 176.300 174.900 -0.037 0.000 1.374 237 G CA 1.163 46.245 45.100 -0.030 0.000 1.039 237 G HN 1.222 nan 8.290 nan 0.000 0.576 238 A N -1.204 121.596 122.820 -0.032 0.000 2.019 238 A HA 0.216 4.536 4.320 0.000 0.000 0.219 238 A C 1.136 178.686 177.584 -0.056 0.000 1.164 238 A CA 0.805 52.826 52.037 -0.027 0.000 0.644 238 A CB -0.558 18.443 19.000 0.003 0.000 0.805 238 A HN 0.323 nan 8.150 nan 0.000 0.449 239 L N 0.611 121.768 121.223 -0.110 0.000 2.334 239 L HA 0.376 4.716 4.340 0.000 0.000 0.275 239 L C -2.158 174.645 176.870 -0.112 0.000 1.036 239 L CA -2.432 52.326 54.840 -0.137 0.000 0.807 239 L CB 1.418 43.322 42.059 -0.259 0.000 1.231 239 L HN 0.057 nan 8.230 nan 0.000 0.438 240 P HA 0.135 nan 4.420 nan 0.000 0.274 240 P C -0.769 176.495 177.300 -0.060 0.000 1.237 240 P CA -0.496 62.576 63.100 -0.046 0.000 0.793 240 P CB 0.803 32.497 31.700 -0.010 0.000 0.977 241 A N 1.367 124.164 122.820 -0.039 0.000 2.561 241 A HA 0.303 4.623 4.320 0.000 0.000 0.234 241 A C -0.062 177.519 177.584 -0.005 0.000 1.055 241 A CA 0.209 52.227 52.037 -0.032 0.000 0.756 241 A CB -0.325 18.665 19.000 -0.017 0.000 0.986 241 A HN 0.455 nan 8.150 nan 0.000 0.505 242 V N 4.250 124.164 119.914 -0.000 0.000 2.697 242 V HA 0.391 4.511 4.120 0.000 0.000 0.300 242 V C -0.200 175.928 176.094 0.056 0.000 1.115 242 V CA -0.704 61.632 62.300 0.060 0.000 0.912 242 V CB 1.615 33.511 31.823 0.123 0.000 1.024 242 V HN 1.068 nan 8.190 nan 0.000 0.431 243 R N 3.585 124.130 120.500 0.074 0.000 2.537 243 R HA 0.235 4.575 4.340 0.000 0.000 0.280 243 R C 1.080 177.459 176.300 0.132 0.000 1.058 243 R CA 0.434 56.573 56.100 0.065 0.000 1.057 243 R CB 1.476 31.815 30.300 0.064 0.000 0.973 243 R HN 0.679 nan 8.270 nan 0.000 0.438 244 V N 3.192 123.167 119.914 0.102 0.000 2.380 244 V HA -0.303 3.817 4.120 0.000 0.000 0.251 244 V C 1.308 177.554 176.094 0.253 0.000 1.063 244 V CA 2.216 64.631 62.300 0.193 0.000 1.055 244 V CB -0.189 31.726 31.823 0.153 0.000 0.657 244 V HN 0.761 nan 8.190 nan 0.000 0.455 245 E N 0.257 120.578 120.200 0.202 0.000 2.038 245 E HA -0.220 4.130 4.350 0.000 0.000 0.195 245 E C 1.968 178.660 176.600 0.152 0.000 1.000 245 E CA 1.933 58.438 56.400 0.176 0.000 0.803 245 E CB -0.427 29.359 29.700 0.143 0.000 0.750 245 E HN 0.671 nan 8.360 nan 0.000 0.448 246 D N -0.165 120.323 120.400 0.146 0.000 2.084 246 D HA -0.185 4.455 4.640 0.000 0.000 0.194 246 D C 1.579 177.961 176.300 0.136 0.000 0.990 246 D CA 0.753 54.825 54.000 0.120 0.000 0.826 246 D CB -0.603 40.266 40.800 0.115 0.000 0.971 246 D HN 0.294 nan 8.370 nan 0.000 0.453 247 W N 1.620 122.952 121.300 0.053 0.000 2.317 247 W HA -0.230 4.430 4.660 0.000 0.000 0.318 247 W C 1.754 178.316 176.519 0.073 0.000 1.227 247 W CA 0.917 58.297 57.345 0.058 0.000 1.269 247 W CB -0.274 29.225 29.460 0.064 0.000 1.155 247 W HN -0.098 nan 8.180 nan 0.000 0.484 248 I N 0.823 121.513 120.570 0.200 0.000 2.163 248 I HA -0.288 3.882 4.170 0.000 0.000 0.243 248 I C 2.767 178.874 176.117 -0.016 0.000 1.085 248 I CA 1.978 63.345 61.300 0.110 0.000 1.347 248 I CB -1.758 36.358 38.000 0.194 0.000 1.044 248 I HN -0.005 nan 8.210 nan 0.000 0.408 249 S N 0.175 115.878 115.700 0.005 0.000 2.368 249 S HA -0.141 4.329 4.470 0.000 0.000 0.225 249 S C 2.129 176.685 174.600 -0.073 0.000 1.030 249 S CA 1.213 59.404 58.200 -0.015 0.000 0.999 249 S CB 0.015 63.223 63.200 0.013 0.000 0.844 249 S HN 0.348 nan 8.310 nan 0.000 0.459 250 R N -0.432 119.984 120.500 -0.139 0.000 2.156 250 R HA 0.282 4.622 4.340 0.000 0.000 0.207 250 R C 1.648 177.773 176.300 -0.292 0.000 1.040 250 R CA 0.453 56.444 56.100 -0.181 0.000 1.013 250 R CB 0.102 30.309 30.300 -0.156 0.000 0.931 250 R HN 0.301 nan 8.270 nan 0.000 0.465 251 R N -1.197 118.990 120.500 -0.521 0.000 2.541 251 R HA 0.148 4.488 4.340 0.000 0.000 0.332 251 R C 1.576 177.618 176.300 -0.429 0.000 0.951 251 R CA 0.247 55.964 56.100 -0.639 0.000 1.136 251 R CB 1.073 30.639 30.300 -1.223 0.000 1.449 251 R HN 0.136 nan 8.270 nan 0.000 0.531 252 G N 0.419 109.042 108.800 -0.295 0.000 2.498 252 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 252 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 252 G C 0.987 175.912 174.900 0.042 0.000 1.119 252 G CA 0.740 45.829 45.100 -0.018 0.000 0.766 252 G HN 0.131 nan 8.290 nan 0.000 0.552 253 S N -0.129 115.589 115.700 0.030 0.000 2.663 253 S HA 0.167 4.638 4.470 0.000 0.000 0.243 253 S C -0.341 174.456 174.600 0.328 0.000 1.009 253 S CA -0.533 57.716 58.200 0.081 0.000 0.988 253 S CB 0.547 63.752 63.200 0.008 0.000 0.896 253 S HN 0.233 nan 8.310 nan 0.000 0.502 254 D N 4.041 124.590 120.400 0.249 0.000 2.365 254 D HA 0.264 4.904 4.640 0.000 0.000 0.237 254 D C -2.695 173.680 176.300 0.125 0.000 1.190 254 D CA -2.003 52.079 54.000 0.136 0.000 0.867 254 D CB 0.941 41.736 40.800 -0.009 0.000 1.050 254 D HN 0.075 nan 8.370 nan 0.000 0.491 255 P HA 0.010 nan 4.420 nan 0.000 0.267 255 P C -0.499 176.726 177.300 -0.126 0.000 1.205 255 P CA -0.352 62.593 63.100 -0.259 0.000 0.765 255 P CB 0.803 32.395 31.700 -0.180 0.000 0.828 256 V N 0.445 120.274 119.914 -0.140 0.000 2.581 256 V HA 0.546 4.666 4.120 0.000 0.000 0.303 256 V C 0.215 176.280 176.094 -0.048 0.000 1.041 256 V CA -0.900 61.372 62.300 -0.048 0.000 0.907 256 V CB 1.790 33.617 31.823 0.006 0.000 0.994 256 V HN 0.458 nan 8.190 nan 0.000 0.442 257 S N 2.808 118.495 115.700 -0.022 0.000 2.516 257 S HA 0.301 4.771 4.470 0.000 0.000 0.282 257 S C 1.020 175.628 174.600 0.014 0.000 1.286 257 S CA -0.387 57.809 58.200 -0.007 0.000 1.066 257 S CB 0.032 63.232 63.200 0.001 0.000 0.884 257 S HN 0.750 nan 8.310 nan 0.000 0.491 258 L N 3.938 125.186 121.223 0.041 0.000 2.042 258 L HA -0.128 4.212 4.340 0.000 0.000 0.210 258 L C 2.258 179.188 176.870 0.100 0.000 1.076 258 L CA 1.694 56.602 54.840 0.112 0.000 0.749 258 L CB -0.514 41.610 42.059 0.108 0.000 0.893 258 L HN 0.683 nan 8.230 nan 0.000 0.432 259 D N -0.013 120.422 120.400 0.058 0.000 2.103 259 D HA -0.233 4.407 4.640 0.000 0.000 0.190 259 D C 2.112 178.434 176.300 0.037 0.000 0.997 259 D CA 1.471 55.501 54.000 0.049 0.000 0.833 259 D CB 0.084 40.904 40.800 0.032 0.000 0.961 259 D HN 0.252 nan 8.370 nan 0.000 0.447 260 E N -0.697 119.514 120.200 0.018 0.000 2.118 260 E HA -0.191 4.159 4.350 0.000 0.000 0.195 260 E C 2.060 178.639 176.600 -0.034 0.000 0.992 260 E CA 0.420 56.821 56.400 0.002 0.000 0.804 260 E CB -0.086 29.613 29.700 -0.002 0.000 0.741 260 E HN 0.240 nan 8.360 nan 0.000 0.458 261 L N 1.562 122.749 121.223 -0.060 0.000 2.046 261 L HA -0.182 4.159 4.340 0.000 0.000 0.208 261 L C 2.012 178.759 176.870 -0.205 0.000 1.077 261 L CA 1.608 56.334 54.840 -0.191 0.000 0.747 261 L CB -0.715 41.185 42.059 -0.265 0.000 0.896 261 L HN 0.076 nan 8.230 nan 0.000 0.432 262 N N -0.754 117.941 118.700 -0.010 0.000 2.166 262 N HA -0.212 4.528 4.740 0.000 0.000 0.186 262 N C 1.833 177.366 175.510 0.038 0.000 1.019 262 N CA 1.390 54.487 53.050 0.078 0.000 0.856 262 N CB 0.008 38.584 38.487 0.150 0.000 0.993 262 N HN 0.449 nan 8.380 nan 0.000 0.426 263 Q N -0.304 119.516 119.800 0.033 0.000 2.167 263 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 263 Q C 1.999 178.040 176.000 0.068 0.000 0.970 263 Q CA 0.748 56.595 55.803 0.073 0.000 0.855 263 Q CB -0.040 28.748 28.738 0.084 0.000 0.911 263 Q HN 0.417 nan 8.270 nan 0.000 0.438 264 L N 0.271 121.441 121.223 -0.087 0.000 2.023 264 L HA -0.046 4.294 4.340 0.000 0.000 0.205 264 L C 0.701 177.382 176.870 -0.314 0.000 1.073 264 L CA 0.925 55.548 54.840 -0.360 0.000 0.745 264 L CB 0.076 41.911 42.059 -0.373 0.000 0.900 264 L HN 0.236 nan 8.230 nan 0.000 0.435 265 L N 0.891 122.006 121.223 -0.181 0.000 2.480 265 L HA 0.141 4.481 4.340 0.000 0.000 0.243 265 L C -0.044 176.855 176.870 0.047 0.000 1.315 265 L CA -0.061 54.721 54.840 -0.097 0.000 1.231 265 L CB -0.260 41.665 42.059 -0.223 0.000 1.444 265 L HN 0.160 nan 8.230 nan 0.000 0.409 266 S N 0.115 115.866 115.700 0.084 0.000 2.543 266 S HA 0.302 4.772 4.470 0.000 0.000 0.271 266 S C 0.759 175.457 174.600 0.163 0.000 1.148 266 S CA -0.860 57.422 58.200 0.136 0.000 0.914 266 S CB 1.686 64.967 63.200 0.136 0.000 1.096 266 S HN 0.349 nan 8.310 nan 0.000 0.471 267 K N 2.160 122.641 120.400 0.134 0.000 2.152 267 K HA -0.120 4.201 4.320 0.000 0.000 0.206 267 K C 0.954 177.623 176.600 0.114 0.000 1.048 267 K CA 1.400 57.756 56.287 0.115 0.000 0.933 267 K CB -0.399 32.149 32.500 0.080 0.000 0.721 267 K HN 0.657 nan 8.250 nan 0.000 0.447 268 D N 0.585 121.053 120.400 0.114 0.000 2.178 268 D HA -0.133 4.507 4.640 0.000 0.000 0.201 268 D C 1.576 177.932 176.300 0.093 0.000 0.980 268 D CA 0.298 54.349 54.000 0.085 0.000 0.842 268 D CB -0.194 40.653 40.800 0.079 0.000 0.948 268 D HN 0.140 nan 8.370 nan 0.000 0.472 269 F N 0.843 120.802 119.950 0.014 0.000 2.192 269 F HA -0.247 4.280 4.527 0.000 0.000 0.301 269 F C 2.413 178.211 175.800 -0.003 0.000 1.079 269 F CA 1.633 59.638 58.000 0.007 0.000 1.303 269 F CB -0.469 38.539 39.000 0.013 0.000 1.024 269 F HN -0.130 nan 8.300 nan 0.000 0.494 270 S N -0.276 115.393 115.700 -0.053 0.000 2.400 270 S HA -0.128 4.342 4.470 0.000 0.000 0.232 270 S C 1.128 175.599 174.600 -0.215 0.000 1.025 270 S CA 0.868 58.978 58.200 -0.149 0.000 0.993 270 S CB -0.269 62.918 63.200 -0.020 0.000 0.808 270 S HN 0.393 nan 8.310 nan 0.000 0.478 274 D N -0.108 120.236 120.400 -0.093 0.000 2.149 274 D HA -0.176 4.464 4.640 0.000 0.000 0.194 274 D C 0.941 177.197 176.300 -0.074 0.000 1.001 274 D CA 1.552 55.498 54.000 -0.089 0.000 0.849 274 D CB -0.026 40.732 40.800 -0.070 0.000 0.939 274 D HN 0.421 nan 8.370 nan 0.000 0.449 275 D N -0.559 119.804 120.400 -0.061 0.000 2.183 275 D HA -0.050 4.590 4.640 0.000 0.000 0.203 275 D C 2.244 178.525 176.300 -0.031 0.000 0.969 275 D CA 0.152 54.123 54.000 -0.048 0.000 0.842 275 D CB -0.009 40.766 40.800 -0.041 0.000 0.957 275 D HN 0.059 nan 8.370 nan 0.000 0.484 276 V N 0.709 120.602 119.914 -0.035 0.000 2.307 276 V HA -0.259 3.861 4.120 0.000 0.000 0.245 276 V C 2.414 178.518 176.094 0.016 0.000 1.045 276 V CA 1.590 63.883 62.300 -0.012 0.000 1.024 276 V CB -0.522 31.286 31.823 -0.025 0.000 0.651 276 V HN 0.193 nan 8.190 nan 0.000 0.449 277 Q N -0.178 119.594 119.800 -0.046 0.000 2.002 277 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 277 Q C 2.400 178.463 176.000 0.105 0.000 0.988 277 Q CA 2.393 58.196 55.803 -0.000 0.000 0.843 277 Q CB -0.576 28.018 28.738 -0.239 0.000 0.908 277 Q HN 0.626 nan 8.270 nan 0.000 0.420 278 T N 0.682 115.248 114.554 0.022 0.000 2.653 278 T HA -0.253 4.097 4.350 0.000 0.000 0.268 278 T C 1.758 176.472 174.700 0.024 0.000 1.035 278 T CA 1.841 63.947 62.100 0.011 0.000 1.154 278 T CB -0.264 68.580 68.868 -0.039 0.000 0.862 278 T HN 0.129 nan 8.240 nan 0.000 0.441 279 R N 0.810 121.324 120.500 0.023 0.000 2.081 279 R HA 0.098 4.439 4.340 0.000 0.000 0.235 279 R C 2.304 178.629 176.300 0.042 0.000 1.131 279 R CA 1.318 57.433 56.100 0.026 0.000 0.960 279 R CB -0.956 29.357 30.300 0.020 0.000 0.856 279 R HN 0.418 nan 8.270 nan 0.000 0.436 280 L N -0.241 121.026 121.223 0.073 0.000 2.017 280 L HA -0.161 4.180 4.340 0.000 0.000 0.208 280 L C 2.297 179.181 176.870 0.024 0.000 1.073 280 L CA 1.239 56.120 54.840 0.067 0.000 0.745 280 L CB -0.408 41.737 42.059 0.144 0.000 0.894 280 L HN 0.217 nan 8.230 nan 0.000 0.432 281 L N -0.684 120.566 121.223 0.045 0.000 2.017 281 L HA -0.232 4.108 4.340 0.000 0.000 0.208 281 L C 2.881 179.740 176.870 -0.019 0.000 1.073 281 L CA 1.321 56.150 54.840 -0.017 0.000 0.745 281 L CB -0.805 41.264 42.059 0.017 0.000 0.894 281 L HN 0.260 nan 8.230 nan 0.000 0.432 282 A N -0.666 122.162 122.820 0.013 0.000 1.883 282 A HA -0.274 4.046 4.320 0.000 0.000 0.217 282 A C 2.557 180.172 177.584 0.052 0.000 1.186 282 A CA 2.280 54.336 52.037 0.033 0.000 0.624 282 A CB -0.862 18.158 19.000 0.034 0.000 0.822 282 A HN 0.419 nan 8.150 nan 0.000 0.444 283 S N -0.640 115.083 115.700 0.038 0.000 2.368 283 S HA -0.107 4.363 4.470 0.000 0.000 0.225 283 S C 1.890 176.524 174.600 0.057 0.000 1.030 283 S CA 1.604 59.829 58.200 0.042 0.000 0.999 283 S CB -0.451 62.765 63.200 0.027 0.000 0.844 283 S HN 0.467 nan 8.310 nan 0.000 0.459 284 I N 0.071 120.657 120.570 0.027 0.000 2.494 284 I HA 0.105 4.275 4.170 0.000 0.000 0.250 284 I C 1.404 177.571 176.117 0.082 0.000 1.112 284 I CA 0.866 62.177 61.300 0.019 0.000 1.438 284 I CB 0.054 37.999 38.000 -0.092 0.000 1.111 284 I HN 0.261 nan 8.210 nan 0.000 0.431 285 L N -0.581 120.642 121.223 0.001 0.000 2.966 285 L HA 0.245 4.585 4.340 0.000 0.000 0.262 285 L C 0.437 177.312 176.870 0.009 0.000 1.165 285 L CA -0.026 54.724 54.840 -0.150 0.000 0.978 285 L CB 0.439 42.253 42.059 -0.409 0.000 1.337 285 L HN 0.142 nan 8.230 nan 0.000 0.563 286 Q N 0.952 120.883 119.800 0.217 0.000 2.293 286 Q HA 0.253 4.593 4.340 0.000 0.000 0.261 286 Q C 0.729 176.946 176.000 0.362 0.000 0.960 286 Q CA -0.129 55.818 55.803 0.240 0.000 0.882 286 Q CB 2.901 31.699 28.738 0.101 0.000 1.275 286 Q HN 0.235 nan 8.270 nan 0.000 0.445 287 I N 2.670 123.462 120.570 0.371 0.000 2.567 287 I HA -0.217 3.953 4.170 0.000 0.000 0.257 287 I C 0.448 176.583 176.117 0.030 0.000 1.184 287 I CA 1.330 62.733 61.300 0.171 0.000 1.451 287 I CB 0.481 38.591 38.000 0.183 0.000 1.089 287 I HN 0.543 nan 8.210 nan 0.000 0.441 288 D N 0.793 121.230 120.400 0.063 0.000 2.431 288 D HA 0.059 4.699 4.640 0.000 0.000 0.213 288 D C 0.047 176.369 176.300 0.037 0.000 1.130 288 D CA 0.024 54.042 54.000 0.031 0.000 0.834 288 D CB 0.464 41.285 40.800 0.035 0.000 0.985 288 D HN 0.184 nan 8.370 nan 0.000 0.504 289 K N 1.458 121.891 120.400 0.054 0.000 3.071 289 K HA -0.198 4.122 4.320 0.000 0.000 0.265 289 K C -0.484 176.149 176.600 0.055 0.000 1.060 289 K CA 0.550 56.868 56.287 0.052 0.000 0.767 289 K CB -1.294 31.226 32.500 0.034 0.000 1.241 289 K HN 0.154 nan 8.250 nan 0.000 0.486 290 D N -0.047 120.392 120.400 0.065 0.000 2.453 290 D HA 0.253 4.893 4.640 0.000 0.000 0.238 290 D C -1.645 174.705 176.300 0.083 0.000 1.088 290 D CA -2.532 51.518 54.000 0.084 0.000 0.854 290 D CB 1.527 42.377 40.800 0.084 0.000 1.076 290 D HN -0.193 nan 8.370 nan 0.000 0.533 291 P HA -0.161 nan 4.420 nan 0.000 0.217 291 P C 0.556 177.822 177.300 -0.058 0.000 1.148 291 P CA 1.291 64.382 63.100 -0.014 0.000 0.834 291 P CB 0.164 31.823 31.700 -0.068 0.000 0.783 292 H N -1.239 117.835 119.070 0.008 0.000 2.524 292 H HA 0.049 4.605 4.556 0.000 0.000 0.282 292 H C 1.467 176.798 175.328 0.004 0.000 1.016 292 H CA 0.871 56.922 56.048 0.005 0.000 1.270 292 H CB -0.075 29.689 29.762 0.005 0.000 1.394 292 H HN 0.004 nan 8.280 nan 0.000 0.568 293 K N 0.460 120.922 120.400 0.102 0.000 2.404 293 K HA 0.150 4.471 4.320 0.000 0.000 0.194 293 K C -0.086 176.526 176.600 0.020 0.000 1.023 293 K CA 0.124 56.445 56.287 0.056 0.000 1.094 293 K CB 0.792 33.324 32.500 0.053 0.000 0.841 293 K HN 0.061 nan 8.250 nan 0.000 0.523 294 V N 1.698 121.617 119.914 0.007 0.000 2.532 294 V HA 0.175 4.295 4.120 0.000 0.000 0.295 294 V C -0.600 175.484 176.094 -0.017 0.000 1.041 294 V CA -0.777 61.516 62.300 -0.011 0.000 0.926 294 V CB 1.905 33.722 31.823 -0.011 0.000 0.992 294 V HN 0.029 nan 8.190 nan 0.000 0.457 295 D N 2.568 122.959 120.400 -0.015 0.000 2.378 295 D HA 0.308 4.948 4.640 0.000 0.000 0.265 295 D C 0.648 176.943 176.300 -0.008 0.000 1.229 295 D CA -0.483 53.509 54.000 -0.014 0.000 0.914 295 D CB 0.888 41.682 40.800 -0.010 0.000 1.140 295 D HN 0.391 nan 8.370 nan 0.000 0.516 296 I N -0.011 120.552 120.570 -0.011 0.000 3.083 296 I HA 0.026 4.196 4.170 0.000 0.000 0.273 296 I C 1.682 177.793 176.117 -0.010 0.000 1.297 296 I CA 0.696 61.993 61.300 -0.005 0.000 1.452 296 I CB -0.161 37.823 38.000 -0.028 0.000 1.078 296 I HN -0.041 nan 8.210 nan 0.000 0.484 297 K N 1.399 121.792 120.400 -0.012 0.000 2.439 297 K HA 0.032 4.352 4.320 0.000 0.000 0.197 297 K C 1.541 178.144 176.600 0.005 0.000 1.041 297 K CA 0.822 57.104 56.287 -0.008 0.000 0.970 297 K CB -0.099 32.395 32.500 -0.010 0.000 0.773 297 K HN 0.288 nan 8.250 nan 0.000 0.479 298 K N 0.054 120.460 120.400 0.011 0.000 2.404 298 K HA 0.154 4.474 4.320 0.000 0.000 0.194 298 K C 0.244 176.872 176.600 0.046 0.000 1.023 298 K CA -0.018 56.282 56.287 0.022 0.000 1.094 298 K CB 0.180 32.686 32.500 0.009 0.000 0.841 298 K HN 0.132 nan 8.250 nan 0.000 0.523 299 L N 1.862 123.115 121.223 0.050 0.000 2.490 299 L HA -0.029 4.312 4.340 0.000 0.000 0.274 299 L C 0.567 177.499 176.870 0.103 0.000 1.201 299 L CA -0.063 54.827 54.840 0.083 0.000 0.869 299 L CB -0.057 42.045 42.059 0.072 0.000 1.123 299 L HN 0.147 nan 8.230 nan 0.000 0.484 300 H N 3.553 122.648 119.070 0.042 0.000 2.908 300 H HA 0.228 4.784 4.556 0.000 0.000 0.269 300 H C 0.617 175.970 175.328 0.042 0.000 1.303 300 H CA -0.288 55.780 56.048 0.032 0.000 1.341 300 H CB 0.401 30.179 29.762 0.027 0.000 1.519 300 H HN 0.521 nan 8.280 nan 0.000 0.505 301 L N 2.341 123.399 121.223 -0.274 0.000 2.265 301 L HA -0.070 4.270 4.340 0.000 0.000 0.215 301 L C 1.135 177.835 176.870 -0.284 0.000 1.117 301 L CA 0.894 55.610 54.840 -0.207 0.000 0.782 301 L CB 0.001 41.976 42.059 -0.140 0.000 0.914 301 L HN 0.561 nan 8.230 nan 0.000 0.441 302 D N 0.521 120.561 120.400 -0.599 0.000 2.434 302 D HA 0.119 4.759 4.640 0.000 0.000 0.232 302 D C 0.844 177.008 176.300 -0.228 0.000 1.166 302 D CA 0.029 53.802 54.000 -0.378 0.000 0.830 302 D CB 0.064 40.699 40.800 -0.274 0.000 0.960 302 D HN 0.137 nan 8.370 nan 0.000 0.497 303 G N 0.432 109.142 108.800 -0.151 0.000 2.527 303 G HA2 0.105 4.065 3.960 0.000 0.000 0.248 303 G HA3 0.105 4.065 3.960 0.000 0.000 0.248 303 G C -0.042 174.922 174.900 0.107 0.000 1.231 303 G CA -0.384 44.817 45.100 0.169 0.000 0.838 303 G HN 0.056 nan 8.290 nan 0.000 0.570 304 K N 0.552 121.017 120.400 0.107 0.000 2.213 304 K HA 0.393 4.713 4.320 0.000 0.000 0.270 304 K C -0.933 175.697 176.600 0.051 0.000 1.002 304 K CA -0.724 55.599 56.287 0.059 0.000 0.868 304 K CB 1.268 33.785 32.500 0.029 0.000 1.093 304 K HN 0.301 nan 8.250 nan 0.000 0.454 305 L N 5.345 126.606 121.223 0.062 0.000 2.264 305 L HA 0.405 4.745 4.340 0.000 0.000 0.289 305 L C -0.999 175.910 176.870 0.065 0.000 1.044 305 L CA 0.072 54.962 54.840 0.082 0.000 0.807 305 L CB 0.630 42.766 42.059 0.129 0.000 1.192 305 L HN 0.578 nan 8.230 nan 0.000 0.425 306 R N 5.487 126.011 120.500 0.040 0.000 2.686 306 R HA 0.745 5.085 4.340 0.000 0.000 0.283 306 R C -1.514 174.873 176.300 0.146 0.000 0.978 306 R CA -0.679 55.409 56.100 -0.019 0.000 0.897 306 R CB 1.845 32.070 30.300 -0.125 0.000 1.192 306 R HN 0.610 nan 8.270 nan 0.000 0.457 307 F N -1.091 118.941 119.950 0.136 0.000 2.645 307 F HA 0.892 5.419 4.527 0.000 0.000 0.310 307 F C -1.576 174.228 175.800 0.008 0.000 1.102 307 F CA -1.323 56.755 58.000 0.129 0.000 0.952 307 F CB 1.852 40.869 39.000 0.027 0.000 1.326 307 F HN 0.638 nan 8.300 nan 0.000 0.456 308 A N 1.516 124.358 122.820 0.038 0.000 2.398 308 A HA 0.771 5.091 4.320 0.000 0.000 0.301 308 A C -0.831 176.815 177.584 0.103 0.000 1.041 308 A CA -0.289 51.626 52.037 -0.203 0.000 0.711 308 A CB 1.258 19.793 19.000 -0.775 0.000 1.240 308 A HN 1.360 nan 8.150 nan 0.000 0.420 309 S N 1.468 117.292 115.700 0.206 0.000 2.651 309 S HA 0.828 5.298 4.470 0.000 0.000 0.291 309 S C -0.546 174.316 174.600 0.437 0.000 1.141 309 S CA -0.524 57.907 58.200 0.384 0.000 1.027 309 S CB 1.374 64.833 63.200 0.431 0.000 1.043 309 S HN 0.937 nan 8.310 nan 0.000 0.530 310 H N 0.830 120.139 119.070 0.398 0.000 3.026 310 H HA 0.242 4.798 4.556 0.000 0.000 0.352 310 H C -0.790 174.703 175.328 0.276 0.000 1.090 310 H CA -0.358 55.871 56.048 0.303 0.000 1.268 310 H CB 1.791 31.676 29.762 0.205 0.000 1.816 310 H HN 1.037 nan 8.280 nan 0.000 0.518 311 E N 4.100 124.383 120.200 0.139 0.000 2.418 311 E HA 0.190 4.540 4.350 0.000 0.000 0.261 311 E C -1.121 175.583 176.600 0.173 0.000 1.070 311 E CA -0.217 56.109 56.400 -0.123 0.000 0.931 311 E CB 0.905 30.412 29.700 -0.322 0.000 0.954 311 E HN 0.479 nan 8.360 nan 0.000 0.439 312 Y N -0.955 119.284 120.300 -0.101 0.000 2.544 312 Y HA 0.342 4.892 4.550 0.000 0.000 0.342 312 Y C -1.189 174.707 175.900 -0.007 0.000 1.062 312 Y CA -1.572 56.507 58.100 -0.036 0.000 1.023 312 Y CB 1.452 39.862 38.460 -0.082 0.000 1.308 312 Y HN 0.462 nan 8.280 nan 0.000 0.457 313 D N 3.093 123.576 120.400 0.138 0.000 2.325 313 D HA 0.017 4.657 4.640 0.000 0.000 0.251 313 D C 0.301 176.770 176.300 0.281 0.000 1.196 313 D CA -0.061 54.005 54.000 0.110 0.000 0.866 313 D CB 0.671 41.523 40.800 0.087 0.000 1.101 313 D HN 0.700 nan 8.370 nan 0.000 0.476 314 F N 5.577 125.592 119.950 0.109 0.000 2.095 314 F HA -0.163 4.364 4.527 0.000 0.000 0.298 314 F C 2.175 178.120 175.800 0.242 0.000 1.104 314 F CA 1.412 59.584 58.000 0.286 0.000 1.232 314 F CB 0.115 39.215 39.000 0.167 0.000 0.987 314 F HN 0.386 nan 8.300 nan 0.000 0.475 315 R N -0.305 120.246 120.500 0.084 0.000 2.103 315 R HA -0.250 4.090 4.340 0.000 0.000 0.242 315 R C 2.218 178.460 176.300 -0.097 0.000 1.142 315 R CA 1.758 57.823 56.100 -0.057 0.000 0.960 315 R CB -0.715 29.610 30.300 0.041 0.000 0.858 315 R HN 0.343 nan 8.270 nan 0.000 0.439 316 Q N 0.481 120.283 119.800 0.004 0.000 2.119 316 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 316 Q C 1.717 177.728 176.000 0.019 0.000 0.972 316 Q CA 1.441 57.252 55.803 0.013 0.000 0.847 316 Q CB -0.385 28.386 28.738 0.055 0.000 0.903 316 Q HN 0.305 nan 8.270 nan 0.000 0.433 317 F N 0.975 120.861 119.950 -0.106 0.000 2.095 317 F HA -0.201 4.327 4.527 0.000 0.000 0.298 317 F C 1.766 177.434 175.800 -0.220 0.000 1.104 317 F CA 2.065 59.967 58.000 -0.163 0.000 1.232 317 F CB -0.561 38.346 39.000 -0.155 0.000 0.987 317 F HN 0.193 nan 8.300 nan 0.000 0.475 318 Q N 0.152 119.549 119.800 -0.672 0.000 2.084 318 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 318 Q C 2.376 178.161 176.000 -0.359 0.000 0.978 318 Q CA 1.743 57.147 55.803 -0.666 0.000 0.844 318 Q CB -0.363 28.047 28.738 -0.547 0.000 0.898 318 Q HN 0.461 nan 8.270 nan 0.000 0.426 319 R N 0.694 121.062 120.500 -0.219 0.000 2.103 319 R HA -0.159 4.181 4.340 0.000 0.000 0.234 319 R C 2.048 178.298 176.300 -0.084 0.000 1.132 319 R CA 1.709 57.739 56.100 -0.116 0.000 0.925 319 R CB -0.413 29.842 30.300 -0.074 0.000 0.842 319 R HN 0.309 nan 8.270 nan 0.000 0.430 320 N N 0.460 119.111 118.700 -0.081 0.000 2.104 320 N HA -0.165 4.575 4.740 0.000 0.000 0.190 320 N C 1.643 177.138 175.510 -0.025 0.000 1.024 320 N CA 1.606 54.640 53.050 -0.027 0.000 0.853 320 N CB -0.455 38.034 38.487 0.002 0.000 1.008 320 N HN 0.281 nan 8.380 nan 0.000 0.424 321 A N 0.882 123.607 122.820 -0.158 0.000 1.898 321 A HA -0.182 4.138 4.320 0.000 0.000 0.216 321 A C 2.197 179.703 177.584 -0.131 0.000 1.181 321 A CA 1.466 53.389 52.037 -0.188 0.000 0.620 321 A CB -0.715 18.027 19.000 -0.429 0.000 0.819 321 A HN 0.358 nan 8.150 nan 0.000 0.442 322 Q N -1.975 117.746 119.800 -0.133 0.000 2.096 322 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 322 Q C 1.906 177.883 176.000 -0.039 0.000 0.982 322 Q CA 1.999 57.748 55.803 -0.089 0.000 0.850 322 Q CB -0.324 28.365 28.738 -0.082 0.000 0.901 322 Q HN 0.773 nan 8.270 nan 0.000 0.422 323 Y N -0.005 120.233 120.300 -0.102 0.000 2.128 323 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 323 Y C 1.949 177.803 175.900 -0.078 0.000 1.154 323 Y CA 1.726 59.779 58.100 -0.078 0.000 1.149 323 Y CB -0.269 38.150 38.460 -0.068 0.000 0.976 323 Y HN -0.049 nan 8.280 nan 0.000 0.505 324 V N 0.125 120.008 119.914 -0.051 0.000 2.307 324 V HA -0.282 3.838 4.120 0.000 0.000 0.245 324 V C 2.652 178.639 176.094 -0.179 0.000 1.045 324 V CA 1.733 63.955 62.300 -0.131 0.000 1.024 324 V CB -1.550 30.227 31.823 -0.078 0.000 0.651 324 V HN 0.540 nan 8.190 nan 0.000 0.449 325 A N 0.604 123.341 122.820 -0.138 0.000 1.978 325 A HA -0.096 4.224 4.320 0.000 0.000 0.220 325 A C 2.216 179.719 177.584 -0.135 0.000 1.170 325 A CA 1.788 53.754 52.037 -0.119 0.000 0.636 325 A CB -0.982 17.960 19.000 -0.096 0.000 0.810 325 A HN 0.575 nan 8.150 nan 0.000 0.448 326 G N -0.989 107.704 108.800 -0.178 0.000 2.956 326 G HA2 0.344 4.304 3.960 0.000 0.000 0.207 326 G HA3 0.344 4.304 3.960 0.000 0.000 0.207 326 G C 0.567 175.342 174.900 -0.208 0.000 1.162 326 G CA -0.122 44.872 45.100 -0.176 0.000 0.796 326 G HN 0.403 nan 8.290 nan 0.000 0.527 327 L N 0.000 121.083 121.223 -0.233 0.000 2.949 327 L HA 0.000 4.340 4.340 0.000 0.000 0.249 327 L CA 0.000 54.717 54.840 -0.206 0.000 0.813 327 L CB 0.000 41.919 42.059 -0.234 0.000 0.961 327 L HN 0.000 nan 8.230 nan 0.000 0.502