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 2am5_1_A DATA FIRST_RESID 106 DATA SEQUENCE AVIPILVIAc DRSTVRRCLD KLLHYRPSAE LFPIIVSQDc GHEETAQVIA DATA SEQUENCE SYGSAVTHIR QPDLSNIAVQ PDHRKFQGYY KIARHYRWAL GQIFHNFNYP DATA SEQUENCE AAVVVEDDLE VAPDFFEYFQ ATYPLLKADP SLWcVSAWND NGKEQMVDSS DATA SEQUENCE KPELLYRTDF FPGLGWLLLA ELWAELEPKW PKAFWDDWMR RPEQRKGRAc DATA SEQUENCE VRPEISRTMT FGRKGVSHGQ FFDQHLKFIK LNQQFVPFTQ LDLSYLQQEA DATA SEQUENCE YDRDFLARVY GAPQLQVEKV RTNDRKELGE VRVQYTGRDS FKAFAKALGV DATA SEQUENCE MDDLKSGVPR AGYRGIVTFL FRGRRVHLAP PQTWDGYDPS WT 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 106 A HA 0.000 nan 4.320 nan 0.000 0.244 106 A C 0.000 177.429 177.584 -0.258 0.000 1.274 106 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 106 A CB 0.000 19.012 19.000 0.020 0.000 0.831 107 V N 2.794 122.584 119.914 -0.207 0.000 2.389 107 V HA 0.359 4.828 4.120 0.582 0.000 0.264 107 V C -0.128 175.742 176.094 -0.373 0.000 1.049 107 V CA 0.303 62.440 62.300 -0.271 0.000 0.932 107 V CB 0.345 32.121 31.823 -0.077 0.000 1.011 107 V HN 0.558 nan 8.190 nan 0.000 0.475 108 I N 8.452 128.708 120.570 -0.524 0.000 2.405 108 I HA 0.345 4.865 4.170 0.582 0.000 0.280 108 I C -2.194 173.685 176.117 -0.396 0.000 1.027 108 I CA -1.906 59.112 61.300 -0.470 0.000 1.161 108 I CB 2.086 39.850 38.000 -0.394 0.000 1.300 108 I HN 0.421 nan 8.210 nan 0.000 0.463 109 P HA 0.183 nan 4.420 nan 0.000 0.274 109 P C -0.770 176.307 177.300 -0.372 0.000 1.231 109 P CA -0.167 62.560 63.100 -0.623 0.000 0.790 109 P CB 1.455 32.480 31.700 -1.124 0.000 0.951 110 I N 3.026 123.456 120.570 -0.233 0.000 2.312 110 I HA 0.215 4.734 4.170 0.582 0.000 0.290 110 I C 0.346 176.297 176.117 -0.276 0.000 1.008 110 I CA -0.906 60.285 61.300 -0.183 0.000 1.226 110 I CB 0.658 38.654 38.000 -0.006 0.000 1.371 110 I HN 0.256 nan 8.210 nan 0.000 0.468 111 L N 8.925 129.936 121.223 -0.355 0.000 2.264 111 L HA 0.436 5.125 4.340 0.582 0.000 0.287 111 L C -0.516 176.163 176.870 -0.318 0.000 1.039 111 L CA -0.174 54.439 54.840 -0.379 0.000 0.829 111 L CB 1.138 42.890 42.059 -0.512 0.000 1.211 111 L HN 0.277 nan 8.230 nan 0.000 0.427 112 V N 6.600 126.371 119.914 -0.239 0.000 2.407 112 V HA 0.373 4.842 4.120 0.582 0.000 0.278 112 V C 0.268 176.254 176.094 -0.180 0.000 1.037 112 V CA -0.536 61.650 62.300 -0.189 0.000 0.900 112 V CB 1.311 33.044 31.823 -0.150 0.000 0.983 112 V HN 0.498 nan 8.190 nan 0.000 0.459 113 I N 4.807 125.263 120.570 -0.191 0.000 2.315 113 I HA 0.676 5.196 4.170 0.582 0.000 0.291 113 I C 0.441 176.556 176.117 -0.002 0.000 1.006 113 I CA 0.075 61.271 61.300 -0.174 0.000 1.265 113 I CB 0.981 38.782 38.000 -0.333 0.000 1.387 113 I HN 0.712 nan 8.210 nan 0.000 0.475 114 A N 5.008 127.896 122.820 0.114 0.000 2.435 114 A HA 0.753 5.422 4.320 0.582 0.000 0.296 114 A C -0.040 177.619 177.584 0.126 0.000 1.147 114 A CA -0.328 51.764 52.037 0.091 0.000 0.775 114 A CB 1.978 21.002 19.000 0.040 0.000 1.340 114 A HN 0.850 nan 8.150 nan 0.000 0.427 115 c N -1.140 117.492 118.600 0.053 0.000 3.281 115 c HA 0.436 5.355 4.570 0.582 0.000 0.170 115 c C -0.466 173.610 174.090 -0.024 0.000 2.628 115 c CA 1.056 57.396 56.329 0.018 0.000 0.990 115 c CB -0.211 42.311 42.510 0.020 0.000 1.264 115 c HN 0.933 nan 8.230 nan 0.000 0.702 116 D N 0.494 120.817 120.400 -0.128 0.000 2.636 116 D HA 0.256 5.245 4.640 0.582 0.000 0.270 116 D C -0.063 175.922 176.300 -0.525 0.000 1.430 116 D CA -0.027 53.716 54.000 -0.428 0.000 0.796 116 D CB -0.570 39.983 40.800 -0.411 0.000 1.117 116 D HN 0.488 nan 8.370 nan 0.000 0.480 117 R N 0.614 120.984 120.500 -0.216 0.000 2.310 117 R HA 0.336 5.026 4.340 0.582 0.000 0.324 117 R C 1.056 177.338 176.300 -0.029 0.000 0.955 117 R CA -0.213 55.816 56.100 -0.119 0.000 0.830 117 R CB 1.599 31.875 30.300 -0.039 0.000 1.154 117 R HN 0.101 nan 8.270 nan 0.000 0.458 118 S N 0.575 116.277 115.700 0.003 0.000 2.507 118 S HA -0.136 4.683 4.470 0.582 0.000 0.235 118 S C 1.582 176.220 174.600 0.063 0.000 0.988 118 S CA 1.317 59.552 58.200 0.060 0.000 0.944 118 S CB -0.268 62.980 63.200 0.079 0.000 0.762 118 S HN 0.718 nan 8.310 nan 0.000 0.526 119 T N -0.685 113.913 114.554 0.074 0.000 3.155 119 T HA 0.115 4.814 4.350 0.582 0.000 0.264 119 T C 1.412 176.218 174.700 0.177 0.000 1.160 119 T CA 0.561 62.726 62.100 0.108 0.000 1.075 119 T CB -0.490 68.488 68.868 0.183 0.000 0.921 119 T HN 0.268 nan 8.240 nan 0.000 0.533 120 V N 1.474 121.461 119.914 0.121 0.000 2.867 120 V HA -0.138 4.332 4.120 0.582 0.000 0.260 120 V C 2.717 178.849 176.094 0.064 0.000 1.099 120 V CA 1.797 64.150 62.300 0.088 0.000 1.122 120 V CB -0.789 31.043 31.823 0.016 0.000 0.708 120 V HN 0.592 nan 8.190 nan 0.000 0.490 121 R N 0.193 120.747 120.500 0.090 0.000 2.091 121 R HA -0.235 4.454 4.340 0.582 0.000 0.238 121 R C 2.530 178.877 176.300 0.080 0.000 1.136 121 R CA 2.252 58.434 56.100 0.136 0.000 0.959 121 R CB -0.460 29.913 30.300 0.122 0.000 0.856 121 R HN 0.572 nan 8.270 nan 0.000 0.437 122 R N -0.006 120.501 120.500 0.012 0.000 2.081 122 R HA -0.167 4.522 4.340 0.582 0.000 0.235 122 R C 2.511 178.833 176.300 0.037 0.000 1.131 122 R CA 1.810 57.866 56.100 -0.074 0.000 0.960 122 R CB -0.718 29.344 30.300 -0.397 0.000 0.856 122 R HN 0.430 nan 8.270 nan 0.000 0.436 123 C N 0.461 119.858 119.300 0.162 0.000 2.436 123 C HA -0.031 4.779 4.460 0.582 0.000 0.277 123 C C 2.536 177.523 174.990 -0.005 0.000 1.241 123 C CA 0.790 59.889 59.018 0.134 0.000 1.721 123 C CB -1.048 26.765 27.740 0.122 0.000 2.043 123 C HN 0.613 nan 8.230 nan 0.000 0.472 124 L N 0.589 121.764 121.223 -0.079 0.000 2.093 124 L HA -0.081 4.608 4.340 0.582 0.000 0.208 124 L C 2.430 179.254 176.870 -0.077 0.000 1.085 124 L CA 1.746 56.461 54.840 -0.208 0.000 0.755 124 L CB -0.823 40.863 42.059 -0.622 0.000 0.904 124 L HN 0.338 nan 8.230 nan 0.000 0.435 125 D N 0.130 120.547 120.400 0.029 0.000 2.123 125 D HA -0.166 4.823 4.640 0.582 0.000 0.196 125 D C 2.235 178.530 176.300 -0.010 0.000 0.992 125 D CA 1.090 55.132 54.000 0.068 0.000 0.833 125 D CB -0.021 40.801 40.800 0.037 0.000 0.954 125 D HN 0.120 nan 8.370 nan 0.000 0.455 126 K N 0.302 120.682 120.400 -0.033 0.000 2.062 126 K HA 0.007 4.676 4.320 0.582 0.000 0.205 126 K C 2.431 179.041 176.600 0.017 0.000 1.051 126 K CA 0.194 56.434 56.287 -0.078 0.000 0.941 126 K CB -0.525 31.998 32.500 0.039 0.000 0.719 126 K HN 0.240 nan 8.250 nan 0.000 0.440 127 L N 0.725 121.986 121.223 0.064 0.000 2.017 127 L HA -0.174 4.515 4.340 0.582 0.000 0.208 127 L C 2.429 179.443 176.870 0.240 0.000 1.073 127 L CA 1.085 56.050 54.840 0.207 0.000 0.745 127 L CB -0.411 41.697 42.059 0.082 0.000 0.894 127 L HN 0.085 nan 8.230 nan 0.000 0.432 128 L N -1.421 119.855 121.223 0.088 0.000 2.156 128 L HA -0.218 4.471 4.340 0.582 0.000 0.208 128 L C 2.570 179.451 176.870 0.017 0.000 1.095 128 L CA 0.803 55.671 54.840 0.046 0.000 0.770 128 L CB -0.554 41.547 42.059 0.070 0.000 0.914 128 L HN 0.305 nan 8.230 nan 0.000 0.439 129 H N -0.780 118.217 119.070 -0.122 0.000 2.357 129 H HA -0.170 4.725 4.556 0.565 0.000 0.301 129 H C 1.659 176.897 175.328 -0.151 0.000 1.082 129 H CA 1.851 57.770 56.048 -0.214 0.000 1.342 129 H CB 0.086 29.594 29.762 -0.424 0.000 1.389 129 H HN 0.234 nan 8.280 nan 0.000 0.511 130 Y N 0.101 120.451 120.300 0.084 0.000 2.500 130 Y HA 0.175 5.090 4.550 0.608 0.000 0.270 130 Y C 1.158 176.960 175.900 -0.163 0.000 1.134 130 Y CA 0.045 58.186 58.100 0.069 0.000 1.293 130 Y CB -0.338 38.346 38.460 0.372 0.000 1.063 130 Y HN 0.020 nan 8.280 nan 0.000 0.534 131 R N 3.753 124.046 120.500 -0.345 0.000 2.480 131 R HA -0.030 4.659 4.340 0.582 0.000 0.303 131 R C -1.629 174.391 176.300 -0.465 0.000 0.985 131 R CA -0.480 55.003 56.100 -1.027 0.000 1.051 131 R CB 0.381 30.268 30.300 -0.688 0.000 0.935 131 R HN 0.082 nan 8.270 nan 0.000 0.410 132 P HA 0.019 nan 4.420 nan 0.000 0.235 132 P C -0.436 176.857 177.300 -0.011 0.000 1.177 132 P CA 0.426 63.474 63.100 -0.087 0.000 0.785 132 P CB 0.615 32.342 31.700 0.045 0.000 0.885 133 S N -1.376 114.339 115.700 0.026 0.000 2.626 133 S HA 0.564 5.383 4.470 0.582 0.000 0.275 133 S C 0.632 175.263 174.600 0.052 0.000 1.175 133 S CA -0.084 58.148 58.200 0.053 0.000 0.982 133 S CB 1.021 64.269 63.200 0.080 0.000 1.093 133 S HN 0.033 nan 8.310 nan 0.000 0.472 134 A N 3.860 126.682 122.820 0.002 0.000 1.969 134 A HA 0.047 4.716 4.320 0.582 0.000 0.218 134 A C 1.657 179.233 177.584 -0.013 0.000 1.169 134 A CA 1.493 53.529 52.037 -0.002 0.000 0.635 134 A CB -0.547 18.447 19.000 -0.011 0.000 0.810 134 A HN 0.891 nan 8.150 nan 0.000 0.445 135 E N -0.124 120.061 120.200 -0.026 0.000 2.072 135 E HA -0.095 4.605 4.350 0.582 0.000 0.191 135 E C 1.814 178.347 176.600 -0.112 0.000 0.985 135 E CA 1.084 57.455 56.400 -0.049 0.000 0.801 135 E CB -0.230 29.447 29.700 -0.039 0.000 0.750 135 E HN 0.599 nan 8.360 nan 0.000 0.452 136 L N -0.484 120.637 121.223 -0.170 0.000 2.270 136 L HA 0.017 4.707 4.340 0.582 0.000 0.210 136 L C 0.463 176.927 176.870 -0.678 0.000 1.104 136 L CA 0.484 55.066 54.840 -0.432 0.000 0.804 136 L CB 0.235 41.973 42.059 -0.535 0.000 0.937 136 L HN 0.044 nan 8.230 nan 0.000 0.450 137 F N 0.589 120.489 119.950 -0.082 0.000 2.523 137 F HA 0.320 5.195 4.527 0.581 0.000 0.322 137 F C -2.171 173.565 175.800 -0.106 0.000 1.361 137 F CA -2.242 55.719 58.000 -0.065 0.000 1.151 137 F CB 0.410 39.458 39.000 0.079 0.000 1.391 137 F HN -0.170 nan 8.300 nan 0.000 0.566 138 P HA 0.132 nan 4.420 nan 0.000 0.271 138 P C -0.212 177.002 177.300 -0.144 0.000 1.216 138 P CA 0.231 63.257 63.100 -0.123 0.000 0.776 138 P CB 1.731 33.311 31.700 -0.201 0.000 0.881 139 I N 3.719 124.227 120.570 -0.103 0.000 2.339 139 I HA 0.278 4.798 4.170 0.582 0.000 0.290 139 I C 0.143 176.161 176.117 -0.164 0.000 0.994 139 I CA -0.773 60.458 61.300 -0.115 0.000 1.191 139 I CB 0.972 38.935 38.000 -0.062 0.000 1.343 139 I HN 0.130 nan 8.210 nan 0.000 0.458 140 I N 7.509 127.949 120.570 -0.216 0.000 2.382 140 I HA 0.256 4.776 4.170 0.582 0.000 0.286 140 I C -0.253 175.782 176.117 -0.137 0.000 1.002 140 I CA -0.463 60.718 61.300 -0.199 0.000 1.135 140 I CB 1.703 39.511 38.000 -0.320 0.000 1.288 140 I HN 0.128 nan 8.210 nan 0.000 0.448 141 V N 5.066 124.947 119.914 -0.054 0.000 2.333 141 V HA 0.380 4.850 4.120 0.582 0.000 0.274 141 V C 0.308 176.471 176.094 0.114 0.000 1.028 141 V CA -0.466 61.815 62.300 -0.031 0.000 0.851 141 V CB 1.247 33.014 31.823 -0.093 0.000 1.000 141 V HN 0.747 nan 8.190 nan 0.000 0.456 142 S N 4.828 120.591 115.700 0.106 0.000 2.438 142 S HA 0.379 5.199 4.470 0.582 0.000 0.293 142 S C -0.431 174.391 174.600 0.370 0.000 1.141 142 S CA -0.446 57.934 58.200 0.299 0.000 1.080 142 S CB 0.726 64.088 63.200 0.270 0.000 0.978 142 S HN 0.803 nan 8.310 nan 0.000 0.479 143 Q N 3.555 123.549 119.800 0.324 0.000 2.322 143 Q HA 0.323 5.012 4.340 0.582 0.000 0.265 143 Q C -1.116 174.826 176.000 -0.097 0.000 0.985 143 Q CA -0.682 55.231 55.803 0.184 0.000 0.849 143 Q CB 1.267 30.161 28.738 0.260 0.000 1.274 143 Q HN 0.720 nan 8.270 nan 0.000 0.449 144 D N 0.923 121.145 120.400 -0.296 0.000 2.549 144 D HA 0.352 5.342 4.640 0.582 0.000 0.270 144 D C 0.480 176.675 176.300 -0.175 0.000 1.181 144 D CA -0.005 53.709 54.000 -0.478 0.000 1.070 144 D CB 1.010 41.395 40.800 -0.692 0.000 1.154 144 D HN 0.846 nan 8.370 nan 0.000 0.602 145 c N -0.879 117.633 118.600 -0.147 0.000 5.885 145 c HA -0.104 4.815 4.570 0.582 0.000 0.326 145 c C 1.746 175.825 174.090 -0.019 0.000 2.417 145 c CA 0.883 57.179 56.329 -0.055 0.000 2.180 145 c CB -2.031 40.471 42.510 -0.014 0.000 3.219 145 c HN 1.194 nan 8.230 nan 0.000 0.273 146 G N -0.073 108.722 108.800 -0.007 0.000 2.143 146 G HA2 -0.260 4.049 3.960 0.582 0.000 0.249 146 G HA3 -0.260 4.049 3.960 0.582 0.000 0.249 146 G C -0.088 174.844 174.900 0.053 0.000 0.981 146 G CA 0.773 45.876 45.100 0.006 0.000 0.665 146 G HN 1.318 nan 8.290 nan 0.000 0.528 147 H N 0.946 120.012 119.070 -0.006 0.000 3.145 147 H HA 0.147 5.050 4.556 0.579 0.000 0.288 147 H C 1.539 176.878 175.328 0.018 0.000 0.969 147 H CA 1.021 57.071 56.048 0.004 0.000 1.444 147 H CB 0.829 30.595 29.762 0.007 0.000 1.500 147 H HN 0.380 nan 8.280 nan 0.000 0.552 148 E N 4.084 124.147 120.200 -0.228 0.000 2.051 148 E HA -0.208 4.492 4.350 0.582 0.000 0.192 148 E C 1.968 178.518 176.600 -0.084 0.000 0.991 148 E CA 1.826 58.149 56.400 -0.128 0.000 0.799 148 E CB -0.054 29.565 29.700 -0.136 0.000 0.748 148 E HN 0.862 nan 8.360 nan 0.000 0.449 149 E N -1.028 119.061 120.200 -0.185 0.000 2.077 149 E HA -0.175 4.525 4.350 0.582 0.000 0.193 149 E C 1.769 178.448 176.600 0.131 0.000 0.989 149 E CA 1.760 58.158 56.400 -0.004 0.000 0.800 149 E CB -0.111 29.609 29.700 0.033 0.000 0.746 149 E HN 0.277 nan 8.360 nan 0.000 0.452 150 T N 0.499 115.240 114.554 0.311 0.000 2.746 150 T HA -0.116 4.583 4.350 0.582 0.000 0.267 150 T C 1.817 176.595 174.700 0.129 0.000 1.039 150 T CA 1.202 63.436 62.100 0.224 0.000 1.142 150 T CB -0.259 68.752 68.868 0.237 0.000 0.866 150 T HN 0.333 nan 8.240 nan 0.000 0.444 151 A N 1.358 124.267 122.820 0.149 0.000 1.933 151 A HA -0.161 4.509 4.320 0.582 0.000 0.218 151 A C 2.272 179.938 177.584 0.137 0.000 1.175 151 A CA 1.463 53.611 52.037 0.186 0.000 0.628 151 A CB -0.594 18.531 19.000 0.208 0.000 0.814 151 A HN 0.545 nan 8.150 nan 0.000 0.444 152 Q N -0.559 119.297 119.800 0.092 0.000 2.119 152 Q HA -0.093 4.596 4.340 0.582 0.000 0.201 152 Q C 2.126 178.164 176.000 0.063 0.000 0.972 152 Q CA 1.483 57.327 55.803 0.068 0.000 0.847 152 Q CB -0.328 28.432 28.738 0.037 0.000 0.903 152 Q HN 0.495 nan 8.270 nan 0.000 0.433 153 V N 1.114 121.071 119.914 0.072 0.000 2.295 153 V HA -0.276 4.193 4.120 0.582 0.000 0.246 153 V C 2.125 178.323 176.094 0.174 0.000 1.049 153 V CA 1.691 64.050 62.300 0.100 0.000 1.024 153 V CB -0.450 31.442 31.823 0.115 0.000 0.648 153 V HN 0.346 nan 8.190 nan 0.000 0.447 154 I N 0.493 121.099 120.570 0.060 0.000 2.179 154 I HA -0.229 4.290 4.170 0.582 0.000 0.242 154 I C 2.662 178.815 176.117 0.060 0.000 1.088 154 I CA 1.516 62.789 61.300 -0.044 0.000 1.357 154 I CB -0.648 37.037 38.000 -0.527 0.000 1.051 154 I HN 0.280 nan 8.210 nan 0.000 0.409 155 A N 0.786 123.644 122.820 0.063 0.000 1.978 155 A HA -0.230 4.440 4.320 0.582 0.000 0.220 155 A C 2.451 180.099 177.584 0.107 0.000 1.170 155 A CA 2.076 54.198 52.037 0.141 0.000 0.636 155 A CB -0.841 18.255 19.000 0.159 0.000 0.810 155 A HN 0.550 nan 8.150 nan 0.000 0.448 156 S N -1.642 114.100 115.700 0.069 0.000 2.469 156 S HA -0.149 4.670 4.470 0.582 0.000 0.238 156 S C 1.532 176.071 174.600 -0.101 0.000 0.998 156 S CA 1.120 59.298 58.200 -0.036 0.000 0.957 156 S CB -0.781 62.352 63.200 -0.113 0.000 0.764 156 S HN 0.578 nan 8.310 nan 0.000 0.514 157 Y N 2.654 122.945 120.300 -0.014 0.000 2.583 157 Y HA 0.293 4.831 4.550 -0.021 0.000 0.293 157 Y C 2.126 178.024 175.900 -0.002 0.000 1.157 157 Y CA -0.024 58.067 58.100 -0.014 0.000 1.315 157 Y CB -0.784 37.661 38.460 -0.025 0.000 1.021 157 Y HN 0.510 nan 8.280 nan 0.000 0.536 158 G N 0.527 109.401 108.800 0.124 0.000 2.596 158 G HA2 -0.430 3.879 3.960 0.582 0.000 0.295 158 G HA3 -0.430 3.879 3.960 0.582 0.000 0.295 158 G C 1.339 176.295 174.900 0.093 0.000 1.240 158 G CA 0.924 46.075 45.100 0.086 0.000 0.985 158 G HN 0.588 nan 8.290 nan 0.000 0.555 159 S N 0.450 116.190 115.700 0.066 0.000 2.603 159 S HA 0.348 5.167 4.470 0.582 0.000 0.229 159 S C 2.376 177.007 174.600 0.052 0.000 0.972 159 S CA 1.316 59.549 58.200 0.055 0.000 0.935 159 S CB -0.136 63.087 63.200 0.039 0.000 0.769 159 S HN 1.989 nan 8.310 nan 0.000 0.536 160 A N 1.156 124.020 122.820 0.074 0.000 2.067 160 A HA 0.379 5.049 4.320 0.582 0.000 0.219 160 A C 1.123 178.727 177.584 0.034 0.000 1.158 160 A CA 0.967 53.044 52.037 0.067 0.000 0.661 160 A CB -0.593 18.483 19.000 0.125 0.000 0.801 160 A HN 1.162 nan 8.150 nan 0.000 0.452 161 V N -5.327 114.609 119.914 0.037 0.000 3.160 161 V HA 0.731 5.200 4.120 0.582 0.000 0.310 161 V C -0.666 175.441 176.094 0.022 0.000 1.181 161 V CA -0.635 61.659 62.300 -0.010 0.000 1.047 161 V CB 1.603 33.385 31.823 -0.068 0.000 1.068 161 V HN -0.064 nan 8.190 nan 0.000 0.441 162 T N 1.708 116.265 114.554 0.004 0.000 2.772 162 T HA 0.436 5.136 4.350 0.582 0.000 0.288 162 T C -0.715 174.064 174.700 0.132 0.000 0.994 162 T CA -0.010 62.126 62.100 0.059 0.000 0.951 162 T CB -0.079 68.790 68.868 0.001 0.000 0.933 162 T HN 0.944 nan 8.240 nan 0.000 0.447 163 H N 4.842 123.947 119.070 0.059 0.000 2.594 163 H HA 0.605 5.519 4.556 0.598 0.000 0.304 163 H C -0.225 175.175 175.328 0.120 0.000 1.068 163 H CA -0.956 55.137 56.048 0.074 0.000 1.308 163 H CB 0.440 30.242 29.762 0.066 0.000 1.409 163 H HN 0.618 nan 8.280 nan 0.000 0.460 164 I N 2.034 122.777 120.570 0.289 0.000 2.846 164 I HA 0.591 5.110 4.170 0.582 0.000 0.307 164 I C -1.096 175.147 176.117 0.210 0.000 1.053 164 I CA -1.340 60.105 61.300 0.242 0.000 1.050 164 I CB 2.508 40.739 38.000 0.385 0.000 1.239 164 I HN 0.500 nan 8.210 nan 0.000 0.439 165 R N 2.810 123.370 120.500 0.100 0.000 2.513 165 R HA 0.305 4.995 4.340 0.582 0.000 0.301 165 R C -0.753 175.226 176.300 -0.536 0.000 0.968 165 R CA -0.808 55.216 56.100 -0.127 0.000 0.872 165 R CB 1.736 31.921 30.300 -0.193 0.000 1.177 165 R HN 0.585 nan 8.270 nan 0.000 0.444 166 Q N 5.188 124.569 119.800 -0.698 0.000 2.263 166 Q HA 0.015 4.704 4.340 0.582 0.000 0.289 166 Q C -1.453 174.035 176.000 -0.853 0.000 1.061 166 Q CA -0.794 54.276 55.803 -1.221 0.000 0.927 166 Q CB 1.075 29.369 28.738 -0.740 0.000 1.154 166 Q HN 0.435 nan 8.270 nan 0.000 0.378 167 P HA -0.035 nan 4.420 nan 0.000 0.225 167 P C -0.106 177.015 177.300 -0.298 0.000 1.156 167 P CA 0.576 63.391 63.100 -0.474 0.000 0.787 167 P CB 0.466 31.943 31.700 -0.372 0.000 0.802 168 D N 0.389 120.611 120.400 -0.296 0.000 2.473 168 D HA 0.186 5.175 4.640 0.582 0.000 0.226 168 D C 0.658 176.876 176.300 -0.137 0.000 1.089 168 D CA -0.432 53.471 54.000 -0.162 0.000 0.883 168 D CB 0.141 40.878 40.800 -0.105 0.000 1.029 168 D HN -0.045 nan 8.370 nan 0.000 0.517 169 L N 2.295 123.449 121.223 -0.115 0.000 2.685 169 L HA 0.121 4.810 4.340 0.582 0.000 0.233 169 L C 1.034 177.873 176.870 -0.052 0.000 1.173 169 L CA -0.267 54.519 54.840 -0.090 0.000 0.961 169 L CB -0.370 41.634 42.059 -0.091 0.000 1.217 169 L HN 0.269 nan 8.230 nan 0.000 0.478 170 S N -0.845 114.831 115.700 -0.041 0.000 2.584 170 S HA 0.176 4.995 4.470 0.582 0.000 0.270 170 S C 0.395 174.989 174.600 -0.011 0.000 1.346 170 S CA -0.730 57.456 58.200 -0.022 0.000 1.018 170 S CB 0.862 64.053 63.200 -0.014 0.000 0.899 170 S HN 0.179 nan 8.310 nan 0.000 0.542 171 N N 0.574 119.268 118.700 -0.010 0.000 2.482 171 N HA 0.339 5.429 4.740 0.582 0.000 0.260 171 N C -0.461 175.046 175.510 -0.005 0.000 1.236 171 N CA -0.084 52.960 53.050 -0.010 0.000 0.938 171 N CB 0.257 38.734 38.487 -0.017 0.000 1.128 171 N HN 0.612 nan 8.380 nan 0.000 0.448 172 I N 0.870 121.433 120.570 -0.011 0.000 2.412 172 I HA 0.294 4.814 4.170 0.582 0.000 0.296 172 I C 0.376 176.444 176.117 -0.081 0.000 0.987 172 I CA -1.023 60.273 61.300 -0.007 0.000 1.180 172 I CB 1.529 39.561 38.000 0.053 0.000 1.340 172 I HN 0.389 nan 8.210 nan 0.000 0.455 173 A N 6.822 129.616 122.820 -0.044 0.000 2.396 173 A HA 0.488 5.158 4.320 0.582 0.000 0.279 173 A C 0.033 177.536 177.584 -0.136 0.000 1.165 173 A CA -0.395 51.604 52.037 -0.063 0.000 0.824 173 A CB -0.027 18.970 19.000 -0.005 0.000 1.100 173 A HN 0.602 nan 8.150 nan 0.000 0.516 174 V N 1.149 120.911 119.914 -0.254 0.000 2.973 174 V HA 0.474 4.944 4.120 0.582 0.000 0.314 174 V C 0.163 176.244 176.094 -0.021 0.000 1.066 174 V CA -1.100 60.960 62.300 -0.399 0.000 1.021 174 V CB 0.968 32.448 31.823 -0.572 0.000 1.076 174 V HN 0.818 nan 8.190 nan 0.000 0.462 175 Q N 1.713 121.616 119.800 0.173 0.000 2.443 175 Q HA 0.291 4.980 4.340 0.582 0.000 0.232 175 Q C -1.671 174.361 176.000 0.054 0.000 1.026 175 Q CA -1.679 54.194 55.803 0.117 0.000 0.924 175 Q CB 0.648 29.458 28.738 0.120 0.000 1.256 175 Q HN 0.596 nan 8.270 nan 0.000 0.519 176 P HA -0.162 nan 4.420 nan 0.000 0.220 176 P C 0.283 177.596 177.300 0.022 0.000 1.144 176 P CA 1.366 64.476 63.100 0.016 0.000 0.800 176 P CB 0.190 31.894 31.700 0.007 0.000 0.772 177 D N -2.913 117.459 120.400 -0.046 0.000 2.339 177 D HA -0.074 4.915 4.640 0.582 0.000 0.217 177 D C 0.644 177.088 176.300 0.239 0.000 1.050 177 D CA 0.478 54.473 54.000 -0.008 0.000 0.856 177 D CB -1.098 39.614 40.800 -0.147 0.000 0.922 177 D HN 0.351 nan 8.370 nan 0.000 0.518 178 H N -0.285 118.972 119.070 0.312 0.000 2.510 178 H HA 0.303 5.209 4.556 0.583 0.000 0.266 178 H C 1.574 177.058 175.328 0.261 0.000 1.146 178 H CA -0.522 55.828 56.048 0.502 0.000 0.993 178 H CB 0.875 31.002 29.762 0.608 0.000 1.727 178 H HN -0.078 nan 8.280 nan 0.000 0.590 179 R N 1.696 122.319 120.500 0.205 0.000 2.117 179 R HA -0.113 4.577 4.340 0.582 0.000 0.243 179 R C 1.072 177.347 176.300 -0.042 0.000 1.143 179 R CA 1.407 57.539 56.100 0.053 0.000 0.968 179 R CB 0.157 30.468 30.300 0.019 0.000 0.863 179 R HN 0.218 nan 8.270 nan 0.000 0.444 180 K N -0.577 119.693 120.400 -0.216 0.000 2.487 180 K HA -0.007 4.662 4.320 0.582 0.000 0.192 180 K C 0.092 176.387 176.600 -0.508 0.000 1.027 180 K CA 0.364 56.383 56.287 -0.447 0.000 1.054 180 K CB 0.366 32.454 32.500 -0.688 0.000 0.824 180 K HN 0.231 nan 8.250 nan 0.000 0.510 181 F N 0.179 120.280 119.950 0.252 0.000 2.791 181 F HA 0.129 5.005 4.527 0.581 0.000 0.308 181 F C 1.864 177.831 175.800 0.279 0.000 1.138 181 F CA -0.626 57.593 58.000 0.365 0.000 1.294 181 F CB 0.433 39.688 39.000 0.426 0.000 0.975 181 F HN -0.066 nan 8.300 nan 0.000 0.512 182 Q N 1.439 121.359 119.800 0.201 0.000 2.152 182 Q HA -0.140 4.549 4.340 0.582 0.000 0.206 182 Q C 2.409 178.492 176.000 0.139 0.000 0.985 182 Q CA 2.337 58.193 55.803 0.088 0.000 0.863 182 Q CB -0.557 28.180 28.738 -0.003 0.000 0.904 182 Q HN 0.473 nan 8.270 nan 0.000 0.422 183 G N -0.998 107.841 108.800 0.064 0.000 2.442 183 G HA2 -0.276 4.033 3.960 0.582 0.000 0.219 183 G HA3 -0.276 4.033 3.960 0.582 0.000 0.219 183 G C 0.867 175.717 174.900 -0.084 0.000 1.141 183 G CA 1.037 46.101 45.100 -0.061 0.000 0.763 183 G HN 0.516 nan 8.290 nan 0.000 0.554 184 Y N -1.068 119.286 120.300 0.090 0.000 2.373 184 Y HA 0.017 4.917 4.550 0.583 0.000 0.293 184 Y C 2.518 178.350 175.900 -0.114 0.000 1.129 184 Y CA 0.757 58.788 58.100 -0.115 0.000 1.226 184 Y CB -0.184 37.930 38.460 -0.576 0.000 1.000 184 Y HN 0.183 nan 8.280 nan 0.000 0.549 185 Y N 0.283 120.572 120.300 -0.018 0.000 2.263 185 Y HA -0.164 4.735 4.550 0.582 0.000 0.292 185 Y C 2.164 178.109 175.900 0.075 0.000 1.130 185 Y CA 1.082 59.186 58.100 0.006 0.000 1.179 185 Y CB -0.306 38.173 38.460 0.032 0.000 0.998 185 Y HN -0.021 nan 8.280 nan 0.000 0.532 186 K N -0.055 120.482 120.400 0.229 0.000 2.057 186 K HA -0.133 4.536 4.320 0.582 0.000 0.206 186 K C 1.967 178.703 176.600 0.227 0.000 1.050 186 K CA 1.550 57.943 56.287 0.176 0.000 0.935 186 K CB -0.332 32.229 32.500 0.102 0.000 0.715 186 K HN 0.287 nan 8.250 nan 0.000 0.439 187 I N 1.116 121.822 120.570 0.226 0.000 2.163 187 I HA -0.301 4.219 4.170 0.582 0.000 0.243 187 I C 2.526 178.883 176.117 0.400 0.000 1.085 187 I CA 1.235 62.734 61.300 0.332 0.000 1.347 187 I CB -0.397 37.794 38.000 0.319 0.000 1.044 187 I HN 0.153 nan 8.210 nan 0.000 0.408 188 A N 0.719 123.733 122.820 0.323 0.000 1.902 188 A HA -0.252 4.417 4.320 0.582 0.000 0.217 188 A C 2.434 180.339 177.584 0.535 0.000 1.181 188 A CA 1.855 54.138 52.037 0.410 0.000 0.623 188 A CB -0.666 18.423 19.000 0.148 0.000 0.818 188 A HN 0.397 nan 8.150 nan 0.000 0.443 189 R N -1.237 119.488 120.500 0.376 0.000 2.081 189 R HA -0.198 4.491 4.340 0.582 0.000 0.235 189 R C 2.170 178.696 176.300 0.376 0.000 1.131 189 R CA 1.845 58.150 56.100 0.341 0.000 0.960 189 R CB -0.588 29.858 30.300 0.243 0.000 0.856 189 R HN 0.823 nan 8.270 nan 0.000 0.436 190 H N -1.203 118.015 119.070 0.247 0.000 2.326 190 H HA -0.171 4.733 4.556 0.580 0.000 0.301 190 H C 1.586 177.022 175.328 0.180 0.000 1.081 190 H CA 1.683 57.857 56.048 0.210 0.000 1.334 190 H CB 0.007 29.867 29.762 0.162 0.000 1.385 190 H HN 0.255 nan 8.280 nan 0.000 0.504 191 Y N 0.966 121.267 120.300 0.002 0.000 2.114 191 Y HA -0.255 4.647 4.550 0.586 0.000 0.282 191 Y C 3.033 178.693 175.900 -0.400 0.000 1.165 191 Y CA 1.896 59.827 58.100 -0.282 0.000 1.148 191 Y CB -0.374 37.941 38.460 -0.242 0.000 0.972 191 Y HN 0.163 nan 8.280 nan 0.000 0.504 192 R N -1.046 119.398 120.500 -0.093 0.000 2.081 192 R HA -0.252 4.438 4.340 0.582 0.000 0.235 192 R C 2.176 178.485 176.300 0.015 0.000 1.131 192 R CA 1.977 57.971 56.100 -0.176 0.000 0.960 192 R CB -0.781 29.493 30.300 -0.044 0.000 0.856 192 R HN 0.506 nan 8.270 nan 0.000 0.436 193 W N 0.538 121.822 121.300 -0.026 0.000 2.379 193 W HA -0.045 4.961 4.660 0.577 0.000 0.307 193 W C 2.048 178.505 176.519 -0.103 0.000 1.200 193 W CA 1.855 59.202 57.345 0.003 0.000 1.297 193 W CB -0.381 29.125 29.460 0.077 0.000 1.140 193 W HN 0.196 nan 8.180 nan 0.000 0.507 194 A N 0.231 122.988 122.820 -0.104 0.000 1.898 194 A HA -0.162 4.508 4.320 0.582 0.000 0.216 194 A C 2.061 179.242 177.584 -0.671 0.000 1.181 194 A CA 1.776 53.565 52.037 -0.414 0.000 0.620 194 A CB -1.089 17.654 19.000 -0.429 0.000 0.819 194 A HN 0.370 nan 8.150 nan 0.000 0.442 195 L N -0.678 120.056 121.223 -0.815 0.000 2.141 195 L HA -0.099 4.590 4.340 0.582 0.000 0.209 195 L C 2.767 179.047 176.870 -0.982 0.000 1.094 195 L CA 0.888 55.047 54.840 -1.135 0.000 0.763 195 L CB -0.644 40.306 42.059 -1.850 0.000 0.908 195 L HN 0.500 nan 8.230 nan 0.000 0.437 196 G N -1.095 107.325 108.800 -0.634 0.000 2.422 196 G HA2 -0.223 4.087 3.960 0.582 0.000 0.218 196 G HA3 -0.223 4.087 3.960 0.582 0.000 0.218 196 G C 1.523 176.162 174.900 -0.435 0.000 1.146 196 G CA 0.171 45.078 45.100 -0.321 0.000 0.769 196 G HN 0.248 nan 8.290 nan 0.000 0.547 197 Q N 0.089 119.506 119.800 -0.638 0.000 2.084 197 Q HA -0.026 4.664 4.340 0.582 0.000 0.202 197 Q C 2.736 178.564 176.000 -0.288 0.000 0.978 197 Q CA 0.627 56.086 55.803 -0.575 0.000 0.844 197 Q CB -0.313 27.970 28.738 -0.758 0.000 0.898 197 Q HN 0.400 nan 8.270 nan 0.000 0.426 198 I N -0.331 120.011 120.570 -0.380 0.000 2.179 198 I HA -0.212 4.307 4.170 0.582 0.000 0.242 198 I C 1.993 177.851 176.117 -0.431 0.000 1.088 198 I CA 1.436 62.507 61.300 -0.382 0.000 1.357 198 I CB -0.917 36.517 38.000 -0.943 0.000 1.051 198 I HN 0.108 nan 8.210 nan 0.000 0.409 199 F N -0.830 118.940 119.950 -0.301 0.000 2.619 199 F HA 0.005 4.885 4.527 0.587 0.000 0.293 199 F C 2.453 178.151 175.800 -0.169 0.000 1.119 199 F CA 0.306 58.159 58.000 -0.245 0.000 1.445 199 F CB -0.075 38.744 39.000 -0.302 0.000 1.119 199 F HN 0.119 nan 8.300 nan 0.000 0.573 200 H N -1.459 117.659 119.070 0.080 0.000 2.460 200 H HA 0.087 4.993 4.556 0.583 0.000 0.297 200 H C 1.597 176.865 175.328 -0.099 0.000 1.023 200 H CA 0.773 56.830 56.048 0.014 0.000 1.321 200 H CB -0.541 29.225 29.762 0.007 0.000 1.455 200 H HN 0.260 nan 8.280 nan 0.000 0.539 201 N N -0.056 118.581 118.700 -0.106 0.000 2.245 201 N HA -0.085 5.004 4.740 0.582 0.000 0.185 201 N C 1.086 176.385 175.510 -0.352 0.000 1.036 201 N CA 0.420 53.290 53.050 -0.300 0.000 0.857 201 N CB 0.126 38.290 38.487 -0.538 0.000 1.015 201 N HN -0.053 nan 8.380 nan 0.000 0.436 202 F N 1.022 120.831 119.950 -0.235 0.000 2.456 202 F HA 0.124 5.004 4.527 0.588 0.000 0.298 202 F C 0.967 176.462 175.800 -0.508 0.000 1.104 202 F CA 0.367 58.125 58.000 -0.404 0.000 1.435 202 F CB -0.703 38.032 39.000 -0.442 0.000 1.078 202 F HN 0.128 nan 8.300 nan 0.000 0.546 203 N N -0.429 118.200 118.700 -0.119 0.000 2.740 203 N HA -0.285 4.805 4.740 0.582 0.000 0.248 203 N C -0.722 174.753 175.510 -0.059 0.000 1.062 203 N CA 0.251 53.274 53.050 -0.046 0.000 0.704 203 N CB -1.826 36.634 38.487 -0.044 0.000 0.968 203 N HN 0.335 nan 8.380 nan 0.000 0.547 204 Y N -0.388 119.932 120.300 0.033 0.000 2.314 204 Y HA 0.249 5.150 4.550 0.584 0.000 0.334 204 Y C -0.718 175.275 175.900 0.155 0.000 1.266 204 Y CA -1.204 56.892 58.100 -0.006 0.000 1.391 204 Y CB 0.519 38.869 38.460 -0.183 0.000 1.306 204 Y HN 0.104 nan 8.280 nan 0.000 0.558 205 P HA 0.152 nan 4.420 nan 0.000 0.240 205 P C -0.518 176.989 177.300 0.344 0.000 1.190 205 P CA 0.930 64.200 63.100 0.283 0.000 0.781 205 P CB 0.711 32.540 31.700 0.216 0.000 0.931 206 A N -1.040 121.980 122.820 0.334 0.000 2.540 206 A HA 0.733 5.403 4.320 0.582 0.000 0.291 206 A C -1.877 175.713 177.584 0.010 0.000 1.083 206 A CA -0.100 52.110 52.037 0.289 0.000 0.650 206 A CB 0.962 20.038 19.000 0.126 0.000 1.292 206 A HN 0.155 nan 8.150 nan 0.000 0.435 207 A N -0.640 122.123 122.820 -0.095 0.000 2.604 207 A HA 0.673 5.342 4.320 0.582 0.000 0.295 207 A C -1.573 175.746 177.584 -0.442 0.000 1.067 207 A CA -0.315 51.493 52.037 -0.381 0.000 0.683 207 A CB 1.149 19.787 19.000 -0.603 0.000 1.281 207 A HN 1.733 nan 8.150 nan 0.000 0.407 208 V N 1.818 121.426 119.914 -0.511 0.000 2.370 208 V HA 0.428 4.897 4.120 0.582 0.000 0.283 208 V C -0.151 175.612 176.094 -0.552 0.000 1.023 208 V CA -0.527 61.393 62.300 -0.633 0.000 0.857 208 V CB 1.347 32.711 31.823 -0.766 0.000 0.985 208 V HN 0.662 nan 8.190 nan 0.000 0.443 209 V N 6.162 125.658 119.914 -0.696 0.000 2.432 209 V HA 0.422 4.892 4.120 0.582 0.000 0.275 209 V C -0.070 175.857 176.094 -0.278 0.000 1.043 209 V CA -0.335 61.596 62.300 -0.615 0.000 0.925 209 V CB 1.595 32.848 31.823 -0.950 0.000 0.985 209 V HN 0.608 nan 8.190 nan 0.000 0.466 210 V N 4.872 124.674 119.914 -0.185 0.000 2.443 210 V HA 0.348 4.817 4.120 0.582 0.000 0.293 210 V C 0.096 176.156 176.094 -0.056 0.000 1.021 210 V CA -0.801 61.466 62.300 -0.055 0.000 0.848 210 V CB 1.596 33.365 31.823 -0.091 0.000 0.998 210 V HN 0.901 nan 8.190 nan 0.000 0.424 211 E N 2.985 123.203 120.200 0.030 0.000 2.390 211 E HA 0.046 4.745 4.350 0.582 0.000 0.261 211 E C 0.461 177.032 176.600 -0.049 0.000 1.076 211 E CA -0.036 56.377 56.400 0.022 0.000 0.905 211 E CB 0.924 30.691 29.700 0.111 0.000 0.984 211 E HN 0.855 nan 8.360 nan 0.000 0.427 212 D N 1.688 122.060 120.400 -0.048 0.000 2.351 212 D HA -0.177 4.813 4.640 0.582 0.000 0.216 212 D C 0.453 176.683 176.300 -0.117 0.000 0.968 212 D CA 0.739 54.709 54.000 -0.050 0.000 0.899 212 D CB -0.056 40.737 40.800 -0.012 0.000 0.907 212 D HN 0.403 nan 8.370 nan 0.000 0.514 213 D N 0.297 120.504 120.400 -0.322 0.000 2.491 213 D HA 0.111 5.101 4.640 0.582 0.000 0.228 213 D C 0.253 175.864 176.300 -1.147 0.000 1.183 213 D CA -0.442 52.975 54.000 -0.972 0.000 0.827 213 D CB -0.383 40.009 40.800 -0.681 0.000 0.989 213 D HN 0.224 nan 8.370 nan 0.000 0.494 214 L N 0.383 121.331 121.223 -0.459 0.000 2.329 214 L HA 0.447 5.137 4.340 0.582 0.000 0.279 214 L C 0.081 177.015 176.870 0.106 0.000 1.014 214 L CA -0.910 53.840 54.840 -0.150 0.000 0.814 214 L CB 2.283 44.320 42.059 -0.036 0.000 1.257 214 L HN -0.001 nan 8.230 nan 0.000 0.424 215 E N 2.716 123.065 120.200 0.248 0.000 2.151 215 E HA 0.464 5.164 4.350 0.582 0.000 0.275 215 E C -0.877 175.799 176.600 0.126 0.000 0.936 215 E CA -0.770 55.785 56.400 0.258 0.000 0.777 215 E CB 2.003 31.896 29.700 0.323 0.000 1.108 215 E HN 0.428 nan 8.360 nan 0.000 0.401 216 V N 1.579 121.505 119.914 0.020 0.000 2.863 216 V HA 0.798 5.267 4.120 0.582 0.000 0.307 216 V C 0.308 176.482 176.094 0.132 0.000 1.061 216 V CA -0.522 61.736 62.300 -0.071 0.000 1.024 216 V CB 1.159 32.591 31.823 -0.652 0.000 1.049 216 V HN 0.784 nan 8.190 nan 0.000 0.471 217 A N 4.126 127.010 122.820 0.107 0.000 2.313 217 A HA 0.643 5.312 4.320 0.582 0.000 0.261 217 A C -0.924 176.514 177.584 -0.243 0.000 1.090 217 A CA -1.257 50.791 52.037 0.019 0.000 0.807 217 A CB 0.023 19.039 19.000 0.027 0.000 1.055 217 A HN 0.829 nan 8.150 nan 0.000 0.492 218 P HA -0.155 nan 4.420 nan 0.000 0.219 218 P C 0.091 177.318 177.300 -0.122 0.000 1.146 218 P CA 1.638 64.174 63.100 -0.939 0.000 0.808 218 P CB -0.089 31.379 31.700 -0.386 0.000 0.779 219 D N -1.856 118.528 120.400 -0.027 0.000 2.427 219 D HA -0.015 4.974 4.640 0.582 0.000 0.224 219 D C 1.423 177.780 176.300 0.096 0.000 1.157 219 D CA -0.810 53.152 54.000 -0.063 0.000 0.828 219 D CB -1.336 39.119 40.800 -0.575 0.000 0.974 219 D HN 0.076 nan 8.370 nan 0.000 0.498 220 F N 0.818 120.752 119.950 -0.027 0.000 2.095 220 F HA -0.139 4.744 4.527 0.593 0.000 0.298 220 F C 1.369 177.148 175.800 -0.036 0.000 1.104 220 F CA 1.542 59.506 58.000 -0.060 0.000 1.232 220 F CB -0.159 38.749 39.000 -0.153 0.000 0.987 220 F HN -0.092 nan 8.300 nan 0.000 0.475 221 F N 0.514 120.576 119.950 0.187 0.000 2.206 221 F HA -0.079 4.791 4.527 0.571 0.000 0.298 221 F C 2.460 178.247 175.800 -0.022 0.000 1.090 221 F CA 1.357 59.261 58.000 -0.160 0.000 1.323 221 F CB -0.929 37.800 39.000 -0.453 0.000 1.028 221 F HN 0.010 nan 8.300 nan 0.000 0.492 222 E N -0.077 120.300 120.200 0.296 0.000 2.085 222 E HA -0.288 4.412 4.350 0.582 0.000 0.194 222 E C 2.098 178.812 176.600 0.189 0.000 0.994 222 E CA 1.457 58.029 56.400 0.286 0.000 0.801 222 E CB -0.651 29.196 29.700 0.245 0.000 0.743 222 E HN 0.465 nan 8.360 nan 0.000 0.453 223 Y N -0.110 120.102 120.300 -0.147 0.000 2.114 223 Y HA -0.195 4.703 4.550 0.580 0.000 0.284 223 Y C 1.741 177.305 175.900 -0.560 0.000 1.143 223 Y CA 2.022 59.745 58.100 -0.629 0.000 1.135 223 Y CB -0.681 37.227 38.460 -0.920 0.000 0.980 223 Y HN 0.124 nan 8.280 nan 0.000 0.499 224 F N 0.352 120.064 119.950 -0.396 0.000 2.234 224 F HA -0.174 4.702 4.527 0.580 0.000 0.299 224 F C 2.743 178.493 175.800 -0.084 0.000 1.087 224 F CA 1.509 59.281 58.000 -0.381 0.000 1.340 224 F CB -0.487 38.295 39.000 -0.364 0.000 1.031 224 F HN 0.132 nan 8.300 nan 0.000 0.500 225 Q N 0.578 120.528 119.800 0.249 0.000 2.084 225 Q HA -0.185 4.504 4.340 0.582 0.000 0.202 225 Q C 2.272 178.380 176.000 0.179 0.000 0.978 225 Q CA 1.569 57.552 55.803 0.301 0.000 0.844 225 Q CB -0.188 28.800 28.738 0.416 0.000 0.898 225 Q HN 0.376 nan 8.270 nan 0.000 0.426 226 A N -0.046 122.827 122.820 0.088 0.000 1.968 226 A HA -0.109 4.560 4.320 0.582 0.000 0.217 226 A C 2.116 179.679 177.584 -0.035 0.000 1.169 226 A CA 1.620 53.691 52.037 0.056 0.000 0.638 226 A CB -0.591 18.475 19.000 0.109 0.000 0.812 226 A HN 0.617 nan 8.150 nan 0.000 0.446 227 T N -4.542 109.912 114.554 -0.167 0.000 3.057 227 T HA -0.051 4.648 4.350 0.582 0.000 0.254 227 T C 1.706 176.385 174.700 -0.035 0.000 1.094 227 T CA 0.935 62.915 62.100 -0.200 0.000 1.088 227 T CB -0.482 68.094 68.868 -0.487 0.000 0.934 227 T HN 0.371 nan 8.240 nan 0.000 0.497 228 Y N 4.525 124.790 120.300 -0.059 0.000 2.151 228 Y HA -0.034 4.867 4.550 0.586 0.000 0.284 228 Y C -0.861 175.036 175.900 -0.005 0.000 1.166 228 Y CA 1.172 59.269 58.100 -0.004 0.000 1.163 228 Y CB -1.227 37.248 38.460 0.025 0.000 0.974 228 Y HN 0.219 nan 8.280 nan 0.000 0.511 229 P HA -0.153 nan 4.420 nan 0.000 0.221 229 P C 1.899 179.092 177.300 -0.179 0.000 1.150 229 P CA 1.190 64.150 63.100 -0.234 0.000 0.800 229 P CB -0.092 31.561 31.700 -0.078 0.000 0.787 230 L N -0.511 120.638 121.223 -0.123 0.000 2.027 230 L HA -0.106 4.583 4.340 0.582 0.000 0.206 230 L C 2.500 179.315 176.870 -0.092 0.000 1.074 230 L CA 1.380 56.159 54.840 -0.102 0.000 0.745 230 L CB -1.376 40.616 42.059 -0.111 0.000 0.898 230 L HN -0.146 nan 8.230 nan 0.000 0.433 231 L N -0.550 120.620 121.223 -0.087 0.000 2.083 231 L HA -0.208 4.482 4.340 0.582 0.000 0.209 231 L C 2.395 179.220 176.870 -0.076 0.000 1.083 231 L CA 1.777 56.598 54.840 -0.032 0.000 0.752 231 L CB -0.624 41.461 42.059 0.042 0.000 0.899 231 L HN 0.194 nan 8.230 nan 0.000 0.433 232 K N -0.842 119.429 120.400 -0.215 0.000 2.097 232 K HA -0.059 4.610 4.320 0.582 0.000 0.205 232 K C 1.968 178.501 176.600 -0.113 0.000 1.050 232 K CA 1.262 57.420 56.287 -0.216 0.000 0.938 232 K CB -0.247 32.009 32.500 -0.407 0.000 0.718 232 K HN 0.466 nan 8.250 nan 0.000 0.442 233 A N 0.811 123.569 122.820 -0.102 0.000 2.030 233 A HA -0.060 4.610 4.320 0.582 0.000 0.215 233 A C 0.610 178.178 177.584 -0.027 0.000 1.164 233 A CA 0.582 52.584 52.037 -0.057 0.000 0.697 233 A CB 0.179 19.146 19.000 -0.056 0.000 0.827 233 A HN 0.115 nan 8.150 nan 0.000 0.457 234 D N -0.222 120.165 120.400 -0.021 0.000 2.454 234 D HA 0.276 5.266 4.640 0.582 0.000 0.225 234 D C -1.867 174.448 176.300 0.026 0.000 1.081 234 D CA -2.169 51.833 54.000 0.002 0.000 0.864 234 D CB 1.442 42.239 40.800 -0.005 0.000 1.040 234 D HN 0.079 nan 8.370 nan 0.000 0.517 235 P HA -0.102 nan 4.420 nan 0.000 0.230 235 P C 0.918 178.249 177.300 0.052 0.000 1.158 235 P CA 0.492 63.618 63.100 0.043 0.000 0.769 235 P CB 0.184 31.902 31.700 0.030 0.000 0.807 236 S N -1.404 114.325 115.700 0.048 0.000 2.562 236 S HA 0.066 4.885 4.470 0.582 0.000 0.221 236 S C 0.842 175.489 174.600 0.077 0.000 0.975 236 S CA -0.122 58.108 58.200 0.050 0.000 0.918 236 S CB -0.783 62.454 63.200 0.061 0.000 0.772 236 S HN 0.065 nan 8.310 nan 0.000 0.531 237 L N 2.058 123.344 121.223 0.105 0.000 2.322 237 L HA 0.435 5.124 4.340 0.582 0.000 0.279 237 L C 0.696 177.747 176.870 0.301 0.000 1.036 237 L CA -0.899 54.047 54.840 0.176 0.000 0.807 237 L CB 1.374 43.501 42.059 0.114 0.000 1.226 237 L HN 0.531 nan 8.230 nan 0.000 0.433 238 W N 3.075 124.431 121.300 0.094 0.000 2.714 238 W HA 0.424 5.435 4.660 0.586 0.000 0.353 238 W C -0.387 176.250 176.519 0.198 0.000 0.999 238 W CA -1.261 56.153 57.345 0.114 0.000 1.629 238 W CB -0.726 28.778 29.460 0.073 0.000 1.106 238 W HN 0.545 nan 8.180 nan 0.000 0.545 239 c N -0.069 118.726 118.600 0.324 0.000 3.275 239 c HA 0.789 5.708 4.570 0.582 0.000 0.340 239 c C -1.211 173.060 174.090 0.302 0.000 1.366 239 c CA -0.697 55.800 56.329 0.281 0.000 1.227 239 c CB 1.459 44.132 42.510 0.273 0.000 1.512 239 c HN -0.059 nan 8.230 nan 0.000 0.461 240 V N 2.466 122.585 119.914 0.341 0.000 2.531 240 V HA 0.780 5.250 4.120 0.582 0.000 0.301 240 V C 0.058 176.457 176.094 0.507 0.000 1.034 240 V CA 0.077 62.553 62.300 0.293 0.000 0.865 240 V CB 1.600 33.505 31.823 0.136 0.000 0.995 240 V HN 1.140 nan 8.190 nan 0.000 0.424 241 S N 2.975 118.945 115.700 0.451 0.000 2.536 241 S HA 0.730 5.549 4.470 0.582 0.000 0.298 241 S C 0.829 175.732 174.600 0.505 0.000 1.083 241 S CA 0.180 58.697 58.200 0.530 0.000 0.995 241 S CB 2.036 65.457 63.200 0.369 0.000 1.058 241 S HN 0.995 nan 8.310 nan 0.000 0.488 242 A N 3.673 126.825 122.820 0.554 0.000 2.218 242 A HA 0.215 4.884 4.320 0.582 0.000 0.209 242 A C 0.447 178.201 177.584 0.283 0.000 1.168 242 A CA -0.272 51.955 52.037 0.317 0.000 0.804 242 A CB -0.069 19.221 19.000 0.483 0.000 0.834 242 A HN 0.798 nan 8.150 nan 0.000 0.482 243 W N 1.263 122.644 121.300 0.134 0.000 2.390 243 W HA 0.425 5.432 4.660 0.579 0.000 0.312 243 W C -1.073 175.482 176.519 0.061 0.000 1.123 243 W CA -0.844 56.553 57.345 0.086 0.000 1.202 243 W CB 0.867 30.387 29.460 0.101 0.000 1.251 243 W HN 0.195 nan 8.180 nan 0.000 0.511 244 N N 4.282 122.741 118.700 -0.401 0.000 2.501 244 N HA 0.041 5.131 4.740 0.582 0.000 0.245 244 N C 0.559 175.757 175.510 -0.520 0.000 0.974 244 N CA 0.017 52.885 53.050 -0.303 0.000 0.941 244 N CB 0.673 39.013 38.487 -0.246 0.000 1.122 244 N HN 0.382 nan 8.380 nan 0.000 0.507 245 D N 1.825 122.151 120.400 -0.122 0.000 2.265 245 D HA -0.116 4.874 4.640 0.582 0.000 0.208 245 D C -0.213 176.133 176.300 0.076 0.000 0.977 245 D CA 1.020 55.091 54.000 0.119 0.000 0.871 245 D CB 0.373 41.259 40.800 0.143 0.000 0.925 245 D HN 0.533 nan 8.370 nan 0.000 0.485 246 N N -0.020 118.647 118.700 -0.055 0.000 2.467 246 N HA 0.094 5.184 4.740 0.582 0.000 0.278 246 N C 0.810 176.262 175.510 -0.095 0.000 1.306 246 N CA -0.029 53.000 53.050 -0.034 0.000 0.905 246 N CB 1.171 39.619 38.487 -0.065 0.000 1.236 246 N HN -0.021 nan 8.380 nan 0.000 0.509 247 G N 0.556 109.223 108.800 -0.221 0.000 3.374 247 G HA2 -0.016 4.294 3.960 0.582 0.000 0.252 247 G HA3 -0.016 4.294 3.960 0.582 0.000 0.252 247 G C 0.577 175.360 174.900 -0.195 0.000 1.326 247 G CA -0.161 44.795 45.100 -0.240 0.000 1.133 247 G HN 0.111 nan 8.290 nan 0.000 0.528 248 K N 0.084 120.407 120.400 -0.129 0.000 2.319 248 K HA 0.071 4.740 4.320 0.582 0.000 0.265 248 K C 1.097 177.658 176.600 -0.065 0.000 1.000 248 K CA -0.194 56.041 56.287 -0.086 0.000 0.943 248 K CB 1.400 33.860 32.500 -0.067 0.000 0.950 248 K HN 0.240 nan 8.250 nan 0.000 0.485 249 E N 1.592 121.762 120.200 -0.050 0.000 2.070 249 E HA -0.274 4.425 4.350 0.582 0.000 0.197 249 E C 1.054 177.628 176.600 -0.044 0.000 1.004 249 E CA 1.451 57.826 56.400 -0.042 0.000 0.805 249 E CB 0.258 29.940 29.700 -0.029 0.000 0.744 249 E HN 0.395 nan 8.360 nan 0.000 0.451 250 Q N -0.930 118.835 119.800 -0.059 0.000 2.482 250 Q HA 0.024 4.714 4.340 0.582 0.000 0.209 250 Q C 1.119 177.091 176.000 -0.047 0.000 0.961 250 Q CA 0.603 56.362 55.803 -0.074 0.000 0.945 250 Q CB 0.376 29.044 28.738 -0.116 0.000 1.012 250 Q HN 0.475 nan 8.270 nan 0.000 0.515 251 M N -0.065 119.531 119.600 -0.008 0.000 2.347 251 M HA 0.141 4.970 4.480 0.582 0.000 0.302 251 M C 0.139 176.483 176.300 0.074 0.000 1.051 251 M CA -0.108 55.235 55.300 0.072 0.000 0.988 251 M CB 1.178 33.825 32.600 0.080 0.000 1.475 251 M HN -0.151 nan 8.290 nan 0.000 0.530 252 V N -3.366 116.563 119.914 0.025 0.000 2.864 252 V HA 0.590 5.059 4.120 0.582 0.000 0.314 252 V C -1.091 175.015 176.094 0.021 0.000 1.073 252 V CA -0.928 61.389 62.300 0.028 0.000 0.956 252 V CB 2.297 34.119 31.823 -0.001 0.000 1.023 252 V HN -0.005 nan 8.190 nan 0.000 0.435 253 D N 2.279 122.701 120.400 0.037 0.000 2.380 253 D HA 0.342 5.331 4.640 0.582 0.000 0.230 253 D C 0.878 177.185 176.300 0.012 0.000 1.154 253 D CA 0.163 54.176 54.000 0.022 0.000 0.859 253 D CB 1.519 42.340 40.800 0.034 0.000 1.045 253 D HN 0.641 nan 8.370 nan 0.000 0.495 254 S N 1.414 117.113 115.700 -0.002 0.000 2.603 254 S HA -0.087 4.732 4.470 0.582 0.000 0.220 254 S C 1.701 176.295 174.600 -0.009 0.000 0.967 254 S CA 0.345 58.541 58.200 -0.007 0.000 0.920 254 S CB 0.019 63.212 63.200 -0.011 0.000 0.773 254 S HN 0.585 nan 8.310 nan 0.000 0.529 255 S N 0.528 116.224 115.700 -0.008 0.000 2.575 255 S HA 0.225 5.044 4.470 0.582 0.000 0.215 255 S C 0.695 175.285 174.600 -0.015 0.000 0.966 255 S CA -0.070 58.123 58.200 -0.013 0.000 0.911 255 S CB 0.089 63.281 63.200 -0.013 0.000 0.780 255 S HN 0.028 nan 8.310 nan 0.000 0.514 256 K N 2.137 122.533 120.400 -0.006 0.000 3.237 256 K HA 0.318 4.987 4.320 0.582 0.000 0.197 256 K C -2.336 174.265 176.600 0.002 0.000 1.133 256 K CA -1.786 54.498 56.287 -0.005 0.000 0.944 256 K CB 1.219 33.727 32.500 0.013 0.000 0.952 256 K HN 0.260 nan 8.250 nan 0.000 0.515 257 P HA -0.160 nan 4.420 nan 0.000 0.228 257 P C 0.781 178.064 177.300 -0.029 0.000 1.151 257 P CA 1.041 64.124 63.100 -0.028 0.000 0.770 257 P CB 0.429 32.092 31.700 -0.061 0.000 0.786 258 E N -0.258 119.900 120.200 -0.070 0.000 2.442 258 E HA -0.021 4.678 4.350 0.582 0.000 0.195 258 E C 0.684 177.384 176.600 0.168 0.000 1.030 258 E CA -0.234 56.115 56.400 -0.084 0.000 0.869 258 E CB -0.707 28.878 29.700 -0.191 0.000 0.857 258 E HN 0.176 nan 8.360 nan 0.000 0.505 259 L N 2.166 123.453 121.223 0.107 0.000 2.462 259 L HA 0.230 4.919 4.340 0.582 0.000 0.272 259 L C -0.502 176.453 176.870 0.142 0.000 1.166 259 L CA 0.084 54.975 54.840 0.084 0.000 0.880 259 L CB 0.281 42.338 42.059 -0.003 0.000 1.142 259 L HN 0.044 nan 8.230 nan 0.000 0.473 260 L N 5.257 126.573 121.223 0.155 0.000 2.301 260 L HA 0.593 5.283 4.340 0.582 0.000 0.264 260 L C -1.179 175.652 176.870 -0.065 0.000 1.016 260 L CA -0.904 54.022 54.840 0.143 0.000 0.821 260 L CB 1.822 43.973 42.059 0.153 0.000 1.346 260 L HN 0.476 nan 8.230 nan 0.000 0.429 261 Y N -0.753 119.557 120.300 0.017 0.000 2.644 261 Y HA 0.552 5.451 4.550 0.582 0.000 0.338 261 Y C -0.437 175.228 175.900 -0.392 0.000 1.119 261 Y CA -1.004 57.014 58.100 -0.137 0.000 1.060 261 Y CB 1.733 40.139 38.460 -0.090 0.000 1.294 261 Y HN 0.327 nan 8.280 nan 0.000 0.472 262 R N 0.093 120.215 120.500 -0.630 0.000 2.540 262 R HA 0.715 5.405 4.340 0.582 0.000 0.287 262 R C -0.892 175.208 176.300 -0.334 0.000 0.980 262 R CA -0.717 54.957 56.100 -0.710 0.000 0.966 262 R CB 1.901 31.337 30.300 -1.440 0.000 1.106 262 R HN 0.669 nan 8.270 nan 0.000 0.480 263 T N -0.353 114.207 114.554 0.011 0.000 2.933 263 T HA 0.154 4.854 4.350 0.582 0.000 0.305 263 T C -0.326 174.610 174.700 0.392 0.000 1.092 263 T CA -0.758 61.508 62.100 0.277 0.000 1.008 263 T CB 1.361 70.377 68.868 0.246 0.000 1.102 263 T HN 0.470 nan 8.240 nan 0.000 0.469 264 D N 1.953 122.616 120.400 0.438 0.000 2.333 264 D HA 0.091 5.080 4.640 0.582 0.000 0.208 264 D C 0.158 176.596 176.300 0.231 0.000 0.984 264 D CA 0.474 54.655 54.000 0.302 0.000 0.873 264 D CB 0.166 41.119 40.800 0.255 0.000 0.935 264 D HN 0.466 nan 8.370 nan 0.000 0.521 265 F N 1.845 121.875 119.950 0.133 0.000 2.375 265 F HA 0.177 5.053 4.527 0.581 0.000 0.362 265 F C -0.126 175.794 175.800 0.200 0.000 1.129 265 F CA -1.200 56.864 58.000 0.106 0.000 1.154 265 F CB 0.289 39.326 39.000 0.060 0.000 1.205 265 F HN -0.289 nan 8.300 nan 0.000 0.513 266 F N 10.117 130.013 119.950 -0.090 0.000 2.571 266 F HA 0.232 5.108 4.527 0.582 0.000 0.390 266 F C -1.959 173.831 175.800 -0.016 0.000 1.043 266 F CA -2.393 55.599 58.000 -0.014 0.000 1.164 266 F CB 0.488 39.432 39.000 -0.093 0.000 1.049 266 F HN 0.388 nan 8.300 nan 0.000 0.552 267 P HA 0.192 nan 4.420 nan 0.000 0.234 267 P C 0.879 177.770 177.300 -0.682 0.000 1.175 267 P CA 1.140 64.100 63.100 -0.232 0.000 0.801 267 P CB 0.067 31.886 31.700 0.198 0.000 0.891 268 G N 0.786 108.741 108.800 -1.409 0.000 2.566 268 G HA2 -0.318 3.992 3.960 0.582 0.000 0.280 268 G HA3 -0.318 3.992 3.960 0.582 0.000 0.280 268 G C -0.340 174.484 174.900 -0.127 0.000 1.225 268 G CA -0.102 44.406 45.100 -0.987 0.000 0.966 268 G HN 0.319 nan 8.290 nan 0.000 0.560 269 L N -0.426 120.833 121.223 0.059 0.000 3.823 269 L HA 0.032 4.722 4.340 0.582 0.000 0.525 269 L C 1.243 178.320 176.870 0.345 0.000 1.247 269 L CA 1.095 55.974 54.840 0.066 0.000 0.776 269 L CB -1.821 39.936 42.059 -0.503 0.000 1.443 269 L HN 2.837 nan 8.230 nan 0.000 0.831 270 G N 0.341 109.443 108.800 0.504 0.000 2.894 270 G HA2 -0.067 4.243 3.960 0.582 0.000 0.263 270 G HA3 -0.067 4.243 3.960 0.582 0.000 0.263 270 G C -0.721 174.552 174.900 0.621 0.000 1.013 270 G CA -0.245 45.169 45.100 0.524 0.000 1.226 270 G HN 0.951 nan 8.290 nan 0.000 0.563 271 W N 2.096 123.497 121.300 0.168 0.000 3.138 271 W HA 0.743 5.754 4.660 0.585 0.000 0.331 271 W C -1.445 175.046 176.519 -0.047 0.000 1.166 271 W CA -2.511 54.938 57.345 0.174 0.000 1.212 271 W CB 1.240 30.877 29.460 0.296 0.000 1.399 271 W HN 0.681 nan 8.180 nan 0.000 0.514 272 L N 5.554 126.831 121.223 0.091 0.000 2.289 272 L HA 0.716 5.405 4.340 0.582 0.000 0.285 272 L C -0.507 176.440 176.870 0.128 0.000 1.049 272 L CA -0.689 54.089 54.840 -0.103 0.000 0.804 272 L CB 1.129 43.182 42.059 -0.009 0.000 1.195 272 L HN 0.503 nan 8.230 nan 0.000 0.428 273 L N 3.204 124.436 121.223 0.015 0.000 2.393 273 L HA 0.676 5.365 4.340 0.582 0.000 0.260 273 L C -1.481 175.471 176.870 0.138 0.000 1.002 273 L CA -0.955 53.965 54.840 0.134 0.000 0.818 273 L CB 1.852 44.008 42.059 0.160 0.000 1.369 273 L HN 0.527 nan 8.230 nan 0.000 0.412 274 L N 1.893 123.187 121.223 0.118 0.000 2.421 274 L HA 0.500 5.189 4.340 0.582 0.000 0.263 274 L C 1.624 178.373 176.870 -0.201 0.000 1.122 274 L CA -0.203 54.685 54.840 0.080 0.000 0.804 274 L CB 1.623 43.740 42.059 0.097 0.000 1.150 274 L HN 1.001 nan 8.230 nan 0.000 0.457 275 A N 1.146 123.779 122.820 -0.312 0.000 1.978 275 A HA -0.186 4.484 4.320 0.582 0.000 0.220 275 A C 1.940 179.314 177.584 -0.350 0.000 1.170 275 A CA 1.565 53.130 52.037 -0.786 0.000 0.636 275 A CB -0.411 18.457 19.000 -0.221 0.000 0.810 275 A HN 0.902 nan 8.150 nan 0.000 0.448 276 E N -0.714 119.412 120.200 -0.123 0.000 2.118 276 E HA -0.168 4.531 4.350 0.582 0.000 0.195 276 E C 1.837 178.435 176.600 -0.005 0.000 0.992 276 E CA 1.176 57.556 56.400 -0.033 0.000 0.804 276 E CB -0.292 29.418 29.700 0.017 0.000 0.741 276 E HN 0.551 nan 8.360 nan 0.000 0.458 277 L N -0.204 121.028 121.223 0.016 0.000 2.109 277 L HA -0.054 4.636 4.340 0.582 0.000 0.207 277 L C 1.901 178.846 176.870 0.126 0.000 1.086 277 L CA 1.600 56.508 54.840 0.113 0.000 0.760 277 L CB -0.512 41.649 42.059 0.171 0.000 0.910 277 L HN 0.357 nan 8.230 nan 0.000 0.437 278 W N 0.234 121.399 121.300 -0.226 0.000 2.374 278 W HA -0.248 4.765 4.660 0.588 0.000 0.288 278 W C 2.109 178.584 176.519 -0.074 0.000 1.218 278 W CA 1.329 58.552 57.345 -0.204 0.000 1.245 278 W CB 0.016 29.154 29.460 -0.537 0.000 1.126 278 W HN 0.374 nan 8.180 nan 0.000 0.545 279 A N 0.401 123.154 122.820 -0.111 0.000 1.940 279 A HA -0.293 4.376 4.320 0.582 0.000 0.219 279 A C 1.885 179.405 177.584 -0.107 0.000 1.176 279 A CA 2.052 54.024 52.037 -0.109 0.000 0.631 279 A CB -0.962 18.021 19.000 -0.028 0.000 0.814 279 A HN 0.530 nan 8.150 nan 0.000 0.446 280 E N -0.348 119.829 120.200 -0.039 0.000 2.076 280 E HA -0.056 4.644 4.350 0.582 0.000 0.190 280 E C 1.879 178.506 176.600 0.046 0.000 0.979 280 E CA 0.736 57.148 56.400 0.020 0.000 0.807 280 E CB -0.124 29.625 29.700 0.081 0.000 0.761 280 E HN 0.631 nan 8.360 nan 0.000 0.454 281 L N 0.528 121.779 121.223 0.045 0.000 2.162 281 L HA -0.015 4.674 4.340 0.582 0.000 0.205 281 L C 2.637 179.504 176.870 -0.005 0.000 1.086 281 L CA 0.827 55.800 54.840 0.222 0.000 0.778 281 L CB -0.419 41.939 42.059 0.499 0.000 0.928 281 L HN 0.220 nan 8.230 nan 0.000 0.446 282 E N 1.134 120.935 120.200 -0.665 0.000 2.085 282 E HA -0.221 4.478 4.350 0.582 0.000 0.194 282 E C -0.603 175.886 176.600 -0.186 0.000 0.994 282 E CA 1.476 57.420 56.400 -0.761 0.000 0.801 282 E CB -0.563 28.467 29.700 -1.116 0.000 0.743 282 E HN 0.303 nan 8.360 nan 0.000 0.453 283 P HA -0.162 nan 4.420 nan 0.000 0.221 283 P C 0.189 177.533 177.300 0.074 0.000 1.145 283 P CA 1.638 64.738 63.100 -0.001 0.000 0.795 283 P CB -0.043 31.657 31.700 -0.001 0.000 0.775 284 K N -3.315 117.174 120.400 0.148 0.000 2.506 284 K HA 0.062 4.731 4.320 0.582 0.000 0.204 284 K C 0.060 176.730 176.600 0.115 0.000 1.045 284 K CA -0.522 55.891 56.287 0.209 0.000 1.074 284 K CB -0.230 32.474 32.500 0.341 0.000 0.842 284 K HN 0.006 nan 8.250 nan 0.000 0.514 285 W N 5.398 126.576 121.300 -0.202 0.000 2.343 285 W HA 0.025 5.034 4.660 0.582 0.000 0.337 285 W C -2.046 174.134 176.519 -0.565 0.000 1.320 285 W CA -0.781 56.267 57.345 -0.496 0.000 1.290 285 W CB 0.560 29.895 29.460 -0.208 0.000 1.206 285 W HN 0.121 nan 8.180 nan 0.000 0.565 286 P HA 0.091 nan 4.420 nan 0.000 0.276 286 P C 0.028 176.985 177.300 -0.571 0.000 1.252 286 P CA 0.118 62.625 63.100 -0.988 0.000 0.802 286 P CB 1.093 31.973 31.700 -1.367 0.000 1.035 287 K N -0.163 120.005 120.400 -0.385 0.000 2.217 287 K HA 0.215 4.884 4.320 0.582 0.000 0.202 287 K C 0.859 177.074 176.600 -0.641 0.000 1.051 287 K CA 0.910 56.994 56.287 -0.339 0.000 0.952 287 K CB 0.050 32.402 32.500 -0.247 0.000 0.736 287 K HN 0.602 nan 8.250 nan 0.000 0.453 288 A N -0.505 121.905 122.820 -0.683 0.000 2.586 288 A HA 0.523 5.193 4.320 0.582 0.000 0.290 288 A C -1.043 176.201 177.584 -0.567 0.000 1.086 288 A CA -0.918 50.627 52.037 -0.820 0.000 0.665 288 A CB 0.278 18.398 19.000 -1.467 0.000 1.279 288 A HN 0.238 nan 8.150 nan 0.000 0.423 289 F N 0.378 120.172 119.950 -0.260 0.000 2.983 289 F HA -0.243 4.634 4.527 0.583 0.000 0.288 289 F C 1.488 177.085 175.800 -0.338 0.000 0.980 289 F CA 1.268 59.067 58.000 -0.336 0.000 0.965 289 F CB -1.263 37.494 39.000 -0.404 0.000 0.967 289 F HN 0.883 nan 8.300 nan 0.000 0.800 290 W N 1.705 122.860 121.300 -0.241 0.000 2.342 290 W HA -0.199 4.810 4.660 0.582 0.000 0.297 290 W C 1.689 178.166 176.519 -0.071 0.000 1.213 290 W CA 1.770 58.894 57.345 -0.368 0.000 1.251 290 W CB -0.851 28.282 29.460 -0.545 0.000 1.136 290 W HN 0.475 nan 8.180 nan 0.000 0.526 291 D N 0.529 120.130 120.400 -1.332 0.000 2.149 291 D HA -0.213 4.776 4.640 0.582 0.000 0.201 291 D C 1.279 177.347 176.300 -0.387 0.000 0.972 291 D CA 1.412 54.781 54.000 -1.052 0.000 0.835 291 D CB -1.074 38.883 40.800 -1.406 0.000 0.966 291 D HN 0.022 nan 8.370 nan 0.000 0.476 292 D N -0.176 120.034 120.400 -0.316 0.000 2.224 292 D HA -0.073 4.916 4.640 0.582 0.000 0.205 292 D C 1.619 177.860 176.300 -0.099 0.000 0.965 292 D CA 0.374 54.249 54.000 -0.208 0.000 0.852 292 D CB -0.539 40.130 40.800 -0.218 0.000 0.947 292 D HN 0.390 nan 8.370 nan 0.000 0.494 293 W N 1.068 122.226 121.300 -0.236 0.000 2.388 293 W HA -0.141 4.868 4.660 0.582 0.000 0.294 293 W C 1.936 178.379 176.519 -0.128 0.000 1.212 293 W CA 1.033 58.271 57.345 -0.180 0.000 1.271 293 W CB -0.112 29.217 29.460 -0.218 0.000 1.126 293 W HN -0.197 nan 8.180 nan 0.000 0.535 294 M N 0.589 120.164 119.600 -0.041 0.000 2.149 294 M HA -0.188 4.641 4.480 0.582 0.000 0.261 294 M C 1.876 178.126 176.300 -0.083 0.000 1.064 294 M CA 1.790 57.010 55.300 -0.133 0.000 1.102 294 M CB -1.383 31.051 32.600 -0.277 0.000 1.369 294 M HN 0.107 nan 8.290 nan 0.000 0.408 295 R N -0.497 119.918 120.500 -0.142 0.000 2.280 295 R HA 0.050 4.740 4.340 0.582 0.000 0.207 295 R C 0.522 176.683 176.300 -0.231 0.000 1.043 295 R CA 0.095 56.084 56.100 -0.184 0.000 1.006 295 R CB -0.031 30.084 30.300 -0.308 0.000 0.885 295 R HN 0.377 nan 8.270 nan 0.000 0.467 296 R N 1.279 121.619 120.500 -0.267 0.000 2.594 296 R HA 0.041 4.730 4.340 0.582 0.000 0.272 296 R C -1.513 174.616 176.300 -0.285 0.000 1.074 296 R CA -1.425 54.516 56.100 -0.266 0.000 1.105 296 R CB 0.312 30.434 30.300 -0.296 0.000 1.008 296 R HN -0.044 nan 8.270 nan 0.000 0.472 297 P HA -0.153 nan 4.420 nan 0.000 0.220 297 P C 0.127 177.281 177.300 -0.242 0.000 1.148 297 P CA 1.301 64.268 63.100 -0.221 0.000 0.803 297 P CB 0.338 31.948 31.700 -0.150 0.000 0.782 298 E N -0.396 119.661 120.200 -0.238 0.000 2.204 298 E HA -0.170 4.529 4.350 0.582 0.000 0.195 298 E C 2.109 178.538 176.600 -0.284 0.000 0.990 298 E CA 1.225 57.492 56.400 -0.222 0.000 0.821 298 E CB -0.456 29.131 29.700 -0.189 0.000 0.750 298 E HN 0.282 nan 8.360 nan 0.000 0.477 299 Q N -0.712 118.845 119.800 -0.405 0.000 2.287 299 Q HA 0.182 4.872 4.340 0.582 0.000 0.201 299 Q C 2.027 177.772 176.000 -0.425 0.000 0.946 299 Q CA 0.853 56.407 55.803 -0.416 0.000 0.868 299 Q CB -0.066 28.275 28.738 -0.662 0.000 0.967 299 Q HN 0.082 nan 8.270 nan 0.000 0.516 300 R N 1.221 121.356 120.500 -0.609 0.000 2.096 300 R HA -0.077 4.613 4.340 0.582 0.000 0.235 300 R C -0.089 175.708 176.300 -0.838 0.000 1.127 300 R CA 1.062 56.466 56.100 -1.160 0.000 0.968 300 R CB 0.077 29.920 30.300 -0.762 0.000 0.861 300 R HN 0.061 nan 8.270 nan 0.000 0.440 301 K N -1.282 118.842 120.400 -0.461 0.000 3.077 301 K HA -0.194 4.475 4.320 0.582 0.000 0.264 301 K C 0.415 176.857 176.600 -0.263 0.000 1.008 301 K CA 0.344 56.452 56.287 -0.298 0.000 0.740 301 K CB -1.891 30.465 32.500 -0.240 0.000 1.273 301 K HN 0.702 nan 8.250 nan 0.000 0.477 302 G N -0.141 108.509 108.800 -0.250 0.000 2.168 302 G HA2 -0.383 3.927 3.960 0.582 0.000 0.263 302 G HA3 -0.383 3.927 3.960 0.582 0.000 0.263 302 G C 0.126 174.936 174.900 -0.151 0.000 0.977 302 G CA 0.794 45.813 45.100 -0.135 0.000 0.659 302 G HN 0.443 nan 8.290 nan 0.000 0.533 303 R N 0.250 120.536 120.500 -0.357 0.000 2.531 303 R HA 0.678 5.368 4.340 0.582 0.000 0.273 303 R C 0.593 176.776 176.300 -0.196 0.000 1.070 303 R CA 0.312 56.223 56.100 -0.315 0.000 1.112 303 R CB 0.967 30.975 30.300 -0.486 0.000 1.049 303 R HN 0.480 nan 8.270 nan 0.000 0.508 304 A N 1.162 124.033 122.820 0.085 0.000 2.309 304 A HA 0.660 5.330 4.320 0.582 0.000 0.317 304 A C -0.854 176.962 177.584 0.387 0.000 1.134 304 A CA -0.621 51.568 52.037 0.254 0.000 0.866 304 A CB 1.222 20.379 19.000 0.261 0.000 1.329 304 A HN 0.740 nan 8.150 nan 0.000 0.477 305 c N -0.713 118.099 118.600 0.353 0.000 2.667 305 c HA 0.689 5.609 4.570 0.582 0.000 0.323 305 c C 0.088 174.271 174.090 0.154 0.000 1.214 305 c CA -0.544 55.980 56.329 0.324 0.000 1.721 305 c CB 1.413 44.158 42.510 0.392 0.000 2.275 305 c HN 0.642 nan 8.230 nan 0.000 0.491 306 V N 2.758 122.740 119.914 0.114 0.000 2.567 306 V HA 0.682 5.151 4.120 0.582 0.000 0.289 306 V C -0.041 176.144 176.094 0.152 0.000 1.049 306 V CA -0.115 62.206 62.300 0.035 0.000 0.969 306 V CB 1.409 33.206 31.823 -0.043 0.000 0.995 306 V HN 1.036 nan 8.190 nan 0.000 0.471 307 R N 5.488 126.081 120.500 0.156 0.000 2.740 307 R HA 0.753 5.442 4.340 0.582 0.000 0.273 307 R C -3.191 173.218 176.300 0.180 0.000 0.998 307 R CA -1.798 54.416 56.100 0.191 0.000 0.900 307 R CB 1.725 32.130 30.300 0.176 0.000 1.223 307 R HN 0.413 nan 8.270 nan 0.000 0.466 308 P HA 0.209 nan 4.420 nan 0.000 0.283 308 P C -0.512 176.874 177.300 0.144 0.000 1.271 308 P CA -0.481 62.655 63.100 0.060 0.000 0.841 308 P CB 1.919 33.486 31.700 -0.223 0.000 1.122 309 E N 1.353 121.699 120.200 0.243 0.000 2.077 309 E HA -0.048 4.652 4.350 0.582 0.000 0.193 309 E C 0.206 176.840 176.600 0.057 0.000 0.989 309 E CA 1.420 57.968 56.400 0.247 0.000 0.800 309 E CB -0.327 29.537 29.700 0.273 0.000 0.746 309 E HN 0.432 nan 8.360 nan 0.000 0.452 310 I N 0.902 121.476 120.570 0.006 0.000 2.465 310 I HA 0.236 4.756 4.170 0.582 0.000 0.291 310 I C -0.262 175.787 176.117 -0.114 0.000 1.014 310 I CA -0.931 60.334 61.300 -0.058 0.000 1.093 310 I CB 2.073 40.051 38.000 -0.037 0.000 1.267 310 I HN -0.118 nan 8.210 nan 0.000 0.431 311 S N 4.180 119.782 115.700 -0.163 0.000 2.579 311 S HA 0.173 4.992 4.470 0.582 0.000 0.275 311 S C 0.876 175.423 174.600 -0.088 0.000 1.345 311 S CA -0.366 57.735 58.200 -0.164 0.000 1.031 311 S CB 0.813 63.840 63.200 -0.288 0.000 0.892 311 S HN 0.482 nan 8.310 nan 0.000 0.529 312 R N 0.778 121.253 120.500 -0.043 0.000 2.393 312 R HA 0.199 4.889 4.340 0.582 0.000 0.244 312 R C 0.169 176.612 176.300 0.237 0.000 0.920 312 R CA 0.123 56.247 56.100 0.039 0.000 1.076 312 R CB 0.207 30.443 30.300 -0.106 0.000 1.119 312 R HN 0.834 nan 8.270 nan 0.000 0.524 313 T N -2.221 112.489 114.554 0.261 0.000 2.900 313 T HA 0.666 5.366 4.350 0.582 0.000 0.303 313 T C -0.387 174.524 174.700 0.351 0.000 1.142 313 T CA -1.115 61.176 62.100 0.318 0.000 1.007 313 T CB 2.028 71.148 68.868 0.420 0.000 1.156 313 T HN 0.013 nan 8.240 nan 0.000 0.490 314 M N -0.336 119.452 119.600 0.313 0.000 2.658 314 M HA 0.840 5.669 4.480 0.582 0.000 0.295 314 M C -0.413 176.073 176.300 0.309 0.000 1.248 314 M CA -0.692 54.829 55.300 0.369 0.000 0.843 314 M CB 1.753 34.482 32.600 0.214 0.000 1.749 314 M HN 0.626 nan 8.290 nan 0.000 0.464 315 T N 0.942 115.678 114.554 0.304 0.000 2.855 315 T HA 0.741 5.440 4.350 0.582 0.000 0.281 315 T C -0.614 174.278 174.700 0.320 0.000 1.007 315 T CA -0.613 61.569 62.100 0.137 0.000 1.009 315 T CB 0.515 69.432 68.868 0.082 0.000 0.983 315 T HN 0.717 nan 8.240 nan 0.000 0.455 316 F N 1.128 121.227 119.950 0.250 0.000 2.688 316 F HA 0.520 5.393 4.527 0.577 0.000 0.310 316 F C 1.156 176.933 175.800 -0.038 0.000 1.098 316 F CA -1.003 57.120 58.000 0.205 0.000 1.228 316 F CB -0.213 38.847 39.000 0.099 0.000 1.042 316 F HN 0.581 nan 8.300 nan 0.000 0.557 317 G N 2.017 110.672 108.800 -0.242 0.000 3.213 317 G HA2 0.083 4.392 3.960 0.582 0.000 0.263 317 G HA3 0.083 4.392 3.960 0.582 0.000 0.263 317 G C 1.159 175.665 174.900 -0.657 0.000 0.829 317 G CA -0.363 44.536 45.100 -0.335 0.000 1.983 317 G HN 0.437 nan 8.290 nan 0.000 0.616 318 R N 0.289 120.162 120.500 -1.045 0.000 2.081 318 R HA -0.076 4.614 4.340 0.582 0.000 0.235 318 R C 1.080 177.078 176.300 -0.503 0.000 1.131 318 R CA 1.093 56.428 56.100 -1.276 0.000 0.960 318 R CB 0.051 29.823 30.300 -0.881 0.000 0.856 318 R HN 0.248 nan 8.270 nan 0.000 0.436 319 K N 0.233 120.446 120.400 -0.312 0.000 2.211 319 K HA 0.379 5.049 4.320 0.582 0.000 0.275 319 K C -0.698 175.821 176.600 -0.135 0.000 1.024 319 K CA 0.108 56.289 56.287 -0.176 0.000 0.887 319 K CB 1.604 34.030 32.500 -0.123 0.000 1.084 319 K HN 0.293 nan 8.250 nan 0.000 0.463 320 G N 1.081 109.826 108.800 -0.092 0.000 2.588 320 G HA2 0.120 4.429 3.960 0.582 0.000 0.281 320 G HA3 0.120 4.429 3.960 0.582 0.000 0.281 320 G C -0.138 174.737 174.900 -0.042 0.000 1.223 320 G CA -0.285 44.778 45.100 -0.061 0.000 0.871 320 G HN 0.252 nan 8.290 nan 0.000 0.492 321 V N 0.691 120.576 119.914 -0.049 0.000 2.358 321 V HA 0.024 4.494 4.120 0.582 0.000 0.246 321 V C 1.615 177.690 176.094 -0.031 0.000 1.047 321 V CA 1.999 64.228 62.300 -0.118 0.000 1.035 321 V CB -0.331 31.318 31.823 -0.289 0.000 0.658 321 V HN 0.476 nan 8.190 nan 0.000 0.452 322 S N -0.884 114.876 115.700 0.099 0.000 2.584 322 S HA 0.234 5.053 4.470 0.582 0.000 0.273 322 S C 0.014 174.760 174.600 0.244 0.000 1.311 322 S CA -0.360 58.018 58.200 0.297 0.000 1.034 322 S CB 0.455 63.881 63.200 0.377 0.000 0.939 322 S HN 0.554 nan 8.310 nan 0.000 0.513 323 H N 1.320 120.516 119.070 0.210 0.000 2.948 323 H HA 0.016 4.922 4.556 0.583 0.000 0.351 323 H C 1.388 176.824 175.328 0.180 0.000 1.079 323 H CA 0.744 56.889 56.048 0.162 0.000 1.407 323 H CB 0.540 30.401 29.762 0.165 0.000 1.373 323 H HN 0.788 nan 8.280 nan 0.000 0.605 324 G N 3.000 111.745 108.800 -0.092 0.000 2.776 324 G HA2 -0.179 4.130 3.960 0.582 0.000 0.209 324 G HA3 -0.179 4.130 3.960 0.582 0.000 0.209 324 G C 1.331 176.444 174.900 0.354 0.000 1.145 324 G CA 0.420 45.590 45.100 0.117 0.000 0.791 324 G HN 0.775 nan 8.290 nan 0.000 0.530 325 Q N -0.556 119.590 119.800 0.578 0.000 2.061 325 Q HA -0.181 4.508 4.340 0.582 0.000 0.204 325 Q C 2.031 178.279 176.000 0.413 0.000 0.984 325 Q CA 1.277 57.346 55.803 0.444 0.000 0.846 325 Q CB -0.280 28.669 28.738 0.352 0.000 0.902 325 Q HN 0.414 nan 8.270 nan 0.000 0.421 326 F N 0.266 120.378 119.950 0.269 0.000 2.171 326 F HA -0.163 4.713 4.527 0.582 0.000 0.300 326 F C 1.753 177.711 175.800 0.262 0.000 1.090 326 F CA 1.186 59.331 58.000 0.241 0.000 1.293 326 F CB -0.575 38.553 39.000 0.214 0.000 1.013 326 F HN 0.222 nan 8.300 nan 0.000 0.486 327 F N 1.139 121.146 119.950 0.096 0.000 2.102 327 F HA -0.201 4.674 4.527 0.581 0.000 0.298 327 F C 2.182 177.933 175.800 -0.082 0.000 1.105 327 F CA 2.098 60.066 58.000 -0.052 0.000 1.239 327 F CB -0.611 38.393 39.000 0.007 0.000 0.991 327 F HN -0.131 nan 8.300 nan 0.000 0.474 328 D N -0.190 120.347 120.400 0.228 0.000 2.178 328 D HA -0.157 4.832 4.640 0.582 0.000 0.201 328 D C 2.038 178.396 176.300 0.096 0.000 0.980 328 D CA 1.282 55.358 54.000 0.126 0.000 0.842 328 D CB -0.255 40.684 40.800 0.231 0.000 0.948 328 D HN 0.524 nan 8.370 nan 0.000 0.472 329 Q N -1.810 118.086 119.800 0.160 0.000 2.396 329 Q HA 0.026 4.715 4.340 0.582 0.000 0.209 329 Q C 1.092 177.282 176.000 0.316 0.000 0.906 329 Q CA 0.510 56.474 55.803 0.269 0.000 0.927 329 Q CB 0.836 29.716 28.738 0.236 0.000 1.069 329 Q HN 0.344 nan 8.270 nan 0.000 0.523 330 H N -0.797 118.245 119.070 -0.046 0.000 1.785 330 H HA 0.184 5.090 4.556 0.583 0.000 0.156 330 H C 1.553 176.740 175.328 -0.236 0.000 1.015 330 H CA 0.054 56.039 56.048 -0.105 0.000 1.056 330 H CB -0.190 29.377 29.762 -0.325 0.000 0.903 330 H HN -0.035 nan 8.280 nan 0.000 0.313 331 L N 1.830 122.662 121.223 -0.651 0.000 2.043 331 L HA -0.196 4.493 4.340 0.582 0.000 0.212 331 L C 2.358 178.863 176.870 -0.608 0.000 1.075 331 L CA 2.167 56.703 54.840 -0.506 0.000 0.752 331 L CB -0.578 41.286 42.059 -0.326 0.000 0.891 331 L HN 0.426 nan 8.230 nan 0.000 0.432 332 K N 0.036 119.763 120.400 -1.122 0.000 2.360 332 K HA -0.161 4.508 4.320 0.582 0.000 0.201 332 K C 1.520 177.625 176.600 -0.824 0.000 1.046 332 K CA 1.580 57.156 56.287 -1.185 0.000 0.945 332 K CB -0.385 31.235 32.500 -1.467 0.000 0.750 332 K HN 0.248 nan 8.250 nan 0.000 0.464 333 F N 0.810 120.543 119.950 -0.362 0.000 2.765 333 F HA 0.232 5.110 4.527 0.585 0.000 0.302 333 F C 0.434 176.068 175.800 -0.277 0.000 1.111 333 F CA -0.983 56.858 58.000 -0.264 0.000 1.359 333 F CB 0.181 39.044 39.000 -0.228 0.000 1.097 333 F HN -0.121 nan 8.300 nan 0.000 0.577 334 I N 1.837 122.261 120.570 -0.243 0.000 2.533 334 I HA -0.052 4.467 4.170 0.582 0.000 0.284 334 I C 0.623 176.610 176.117 -0.216 0.000 1.109 334 I CA -0.292 60.796 61.300 -0.353 0.000 1.412 334 I CB 0.294 37.837 38.000 -0.762 0.000 1.396 334 I HN -0.031 nan 8.210 nan 0.000 0.543 335 K N 6.895 127.190 120.400 -0.175 0.000 2.339 335 K HA 0.226 4.896 4.320 0.582 0.000 0.286 335 K C -0.745 175.800 176.600 -0.091 0.000 1.050 335 K CA -0.686 55.544 56.287 -0.096 0.000 0.956 335 K CB 0.576 33.033 32.500 -0.071 0.000 0.990 335 K HN 0.435 nan 8.250 nan 0.000 0.475 336 L N 4.633 125.837 121.223 -0.032 0.000 2.319 336 L HA 0.186 4.875 4.340 0.582 0.000 0.280 336 L C -0.261 176.607 176.870 -0.003 0.000 1.099 336 L CA 0.041 54.881 54.840 -0.000 0.000 0.828 336 L CB 0.581 42.674 42.059 0.056 0.000 1.150 336 L HN 0.724 nan 8.230 nan 0.000 0.442 337 N N 3.020 121.710 118.700 -0.016 0.000 2.458 337 N HA 0.036 5.125 4.740 0.582 0.000 0.258 337 N C 0.169 175.680 175.510 0.002 0.000 1.219 337 N CA 0.478 53.517 53.050 -0.018 0.000 0.902 337 N CB 0.676 39.139 38.487 -0.039 0.000 1.076 337 N HN 0.576 nan 8.380 nan 0.000 0.455 338 Q N 1.069 120.875 119.800 0.010 0.000 2.164 338 Q HA 0.059 4.749 4.340 0.582 0.000 0.226 338 Q C -0.659 175.366 176.000 0.043 0.000 0.813 338 Q CA 0.061 55.884 55.803 0.033 0.000 0.978 338 Q CB 0.331 29.097 28.738 0.047 0.000 1.149 338 Q HN 0.750 nan 8.270 nan 0.000 0.489 339 Q N 0.595 120.408 119.800 0.022 0.000 2.360 339 Q HA 0.236 4.925 4.340 0.582 0.000 0.254 339 Q C -1.065 174.953 176.000 0.029 0.000 0.975 339 Q CA -0.437 55.387 55.803 0.035 0.000 0.912 339 Q CB 0.448 29.188 28.738 0.004 0.000 1.212 339 Q HN 0.011 nan 8.270 nan 0.000 0.452 340 F N 4.612 124.536 119.950 -0.043 0.000 2.578 340 F HA 0.201 5.075 4.527 0.579 0.000 0.381 340 F C -0.952 174.792 175.800 -0.093 0.000 1.069 340 F CA 0.035 58.006 58.000 -0.048 0.000 1.231 340 F CB 0.550 39.534 39.000 -0.026 0.000 1.086 340 F HN 0.290 nan 8.300 nan 0.000 0.564 341 V N 8.929 128.401 119.914 -0.737 0.000 2.384 341 V HA 0.297 4.767 4.120 0.582 0.000 0.287 341 V C -1.926 173.662 176.094 -0.843 0.000 1.020 341 V CA -1.574 60.298 62.300 -0.713 0.000 0.850 341 V CB 1.642 32.842 31.823 -1.038 0.000 0.987 341 V HN 0.616 nan 8.190 nan 0.000 0.436 342 P HA 0.171 nan 4.420 nan 0.000 0.231 342 P C 0.737 178.002 177.300 -0.058 0.000 1.811 342 P CA -0.124 62.973 63.100 -0.004 0.000 1.051 342 P CB -0.097 31.705 31.700 0.171 0.000 1.951 343 F N 1.014 120.944 119.950 -0.033 0.000 2.192 343 F HA -0.207 4.668 4.527 0.580 0.000 0.301 343 F C 2.545 178.376 175.800 0.052 0.000 1.079 343 F CA 2.146 60.156 58.000 0.016 0.000 1.303 343 F CB -1.254 37.758 39.000 0.020 0.000 1.024 343 F HN 0.189 nan 8.300 nan 0.000 0.494 344 T N -2.607 112.097 114.554 0.251 0.000 3.051 344 T HA -0.147 4.552 4.350 0.582 0.000 0.269 344 T C 1.384 176.169 174.700 0.142 0.000 1.127 344 T CA 0.941 63.154 62.100 0.188 0.000 1.107 344 T CB -0.263 68.718 68.868 0.189 0.000 0.898 344 T HN 0.415 nan 8.240 nan 0.000 0.517 345 Q N 0.109 119.984 119.800 0.126 0.000 2.282 345 Q HA 0.400 5.089 4.340 0.582 0.000 0.206 345 Q C 0.131 176.180 176.000 0.080 0.000 0.878 345 Q CA -0.109 55.749 55.803 0.092 0.000 0.944 345 Q CB 0.401 29.187 28.738 0.080 0.000 1.100 345 Q HN 0.532 nan 8.270 nan 0.000 0.509 346 L N 0.419 121.702 121.223 0.100 0.000 2.352 346 L HA 0.356 5.045 4.340 0.582 0.000 0.269 346 L C 0.013 176.961 176.870 0.130 0.000 1.034 346 L CA -0.931 53.972 54.840 0.105 0.000 0.806 346 L CB 0.807 42.939 42.059 0.121 0.000 1.244 346 L HN -0.095 nan 8.230 nan 0.000 0.447 347 D N 1.820 122.301 120.400 0.136 0.000 2.380 347 D HA 0.214 5.204 4.640 0.582 0.000 0.230 347 D C 0.259 176.696 176.300 0.228 0.000 1.154 347 D CA -0.041 54.047 54.000 0.145 0.000 0.859 347 D CB 0.943 41.817 40.800 0.123 0.000 1.045 347 D HN 0.374 nan 8.370 nan 0.000 0.495 348 L N 2.946 124.257 121.223 0.148 0.000 2.685 348 L HA 0.026 4.715 4.340 0.582 0.000 0.233 348 L C 2.103 178.921 176.870 -0.087 0.000 1.173 348 L CA -0.109 54.752 54.840 0.034 0.000 0.961 348 L CB -0.160 41.873 42.059 -0.042 0.000 1.217 348 L HN 0.307 nan 8.230 nan 0.000 0.478 349 S N -0.293 115.445 115.700 0.063 0.000 2.442 349 S HA -0.252 4.567 4.470 0.582 0.000 0.236 349 S C 1.931 176.574 174.600 0.072 0.000 1.007 349 S CA 0.969 59.197 58.200 0.047 0.000 0.965 349 S CB -0.667 62.582 63.200 0.082 0.000 0.773 349 S HN 0.683 nan 8.310 nan 0.000 0.504 350 Y N 0.934 121.277 120.300 0.072 0.000 2.574 350 Y HA 0.276 5.175 4.550 0.582 0.000 0.294 350 Y C 1.657 177.663 175.900 0.176 0.000 1.142 350 Y CA 0.258 58.423 58.100 0.109 0.000 1.314 350 Y CB -0.588 37.928 38.460 0.094 0.000 0.991 350 Y HN 0.207 nan 8.280 nan 0.000 0.555 351 L N 0.581 121.568 121.223 -0.392 0.000 2.509 351 L HA 0.029 4.718 4.340 0.582 0.000 0.222 351 L C 0.805 177.575 176.870 -0.168 0.000 1.123 351 L CA 0.129 54.750 54.840 -0.364 0.000 0.856 351 L CB -0.340 41.393 42.059 -0.543 0.000 0.985 351 L HN 0.262 nan 8.230 nan 0.000 0.456 352 Q N 0.727 120.492 119.800 -0.058 0.000 2.349 352 Q HA -0.124 4.566 4.340 0.582 0.000 0.287 352 Q C 1.202 177.240 176.000 0.063 0.000 1.044 352 Q CA 0.150 55.951 55.803 -0.004 0.000 0.918 352 Q CB 0.617 29.370 28.738 0.025 0.000 1.242 352 Q HN 0.305 nan 8.270 nan 0.000 0.405 353 Q N 2.528 122.365 119.800 0.062 0.000 2.096 353 Q HA -0.283 4.407 4.340 0.582 0.000 0.204 353 Q C 1.377 177.480 176.000 0.171 0.000 0.982 353 Q CA 1.873 57.755 55.803 0.131 0.000 0.850 353 Q CB -0.184 28.626 28.738 0.119 0.000 0.901 353 Q HN 0.755 nan 8.270 nan 0.000 0.422 354 E N 1.144 121.418 120.200 0.123 0.000 2.085 354 E HA -0.213 4.486 4.350 0.582 0.000 0.194 354 E C 1.933 178.613 176.600 0.134 0.000 0.994 354 E CA 1.487 57.956 56.400 0.115 0.000 0.801 354 E CB -0.369 29.380 29.700 0.081 0.000 0.743 354 E HN 0.499 nan 8.360 nan 0.000 0.453 355 A N 0.596 123.504 122.820 0.147 0.000 1.874 355 A HA -0.096 4.573 4.320 0.582 0.000 0.214 355 A C 2.143 179.853 177.584 0.211 0.000 1.189 355 A CA 1.084 53.216 52.037 0.159 0.000 0.615 355 A CB -0.972 18.124 19.000 0.160 0.000 0.830 355 A HN 0.317 nan 8.150 nan 0.000 0.443 356 Y N 1.066 121.440 120.300 0.122 0.000 2.145 356 Y HA -0.217 4.683 4.550 0.583 0.000 0.286 356 Y C 1.678 177.720 175.900 0.237 0.000 1.145 356 Y CA 2.150 60.344 58.100 0.156 0.000 1.148 356 Y CB -0.068 38.416 38.460 0.040 0.000 0.981 356 Y HN 0.336 nan 8.280 nan 0.000 0.507 357 D N -0.752 119.885 120.400 0.395 0.000 2.310 357 D HA -0.111 4.878 4.640 0.582 0.000 0.212 357 D C 2.096 178.519 176.300 0.205 0.000 0.965 357 D CA 0.798 55.006 54.000 0.347 0.000 0.879 357 D CB -0.150 40.835 40.800 0.309 0.000 0.921 357 D HN 0.388 nan 8.370 nan 0.000 0.510 358 R N 0.341 120.933 120.500 0.152 0.000 2.062 358 R HA -0.044 4.645 4.340 0.582 0.000 0.218 358 R C 1.093 177.429 176.300 0.060 0.000 1.161 358 R CA 0.719 56.876 56.100 0.095 0.000 0.994 358 R CB 0.211 30.559 30.300 0.079 0.000 0.888 358 R HN -0.092 nan 8.270 nan 0.000 0.442 359 D N 0.357 120.788 120.400 0.051 0.000 2.084 359 D HA -0.154 4.836 4.640 0.582 0.000 0.196 359 D C 1.656 177.922 176.300 -0.056 0.000 0.985 359 D CA 1.063 55.066 54.000 0.005 0.000 0.826 359 D CB -0.380 40.436 40.800 0.027 0.000 0.978 359 D HN 0.144 nan 8.370 nan 0.000 0.456 360 F N 1.441 121.223 119.950 -0.280 0.000 2.134 360 F HA -0.134 4.743 4.527 0.583 0.000 0.299 360 F C 2.128 177.808 175.800 -0.200 0.000 1.097 360 F CA 0.889 58.660 58.000 -0.383 0.000 1.264 360 F CB -0.115 38.333 39.000 -0.921 0.000 1.001 360 F HN -0.127 nan 8.300 nan 0.000 0.479 361 L N -0.132 121.071 121.223 -0.033 0.000 2.083 361 L HA -0.177 4.512 4.340 0.582 0.000 0.209 361 L C 2.709 179.568 176.870 -0.018 0.000 1.083 361 L CA 1.769 56.623 54.840 0.022 0.000 0.752 361 L CB -2.041 40.127 42.059 0.181 0.000 0.899 361 L HN 0.277 nan 8.230 nan 0.000 0.433 362 A N -0.267 122.531 122.820 -0.038 0.000 1.933 362 A HA -0.241 4.429 4.320 0.582 0.000 0.218 362 A C 2.501 180.013 177.584 -0.119 0.000 1.175 362 A CA 1.609 53.626 52.037 -0.033 0.000 0.628 362 A CB -0.547 18.438 19.000 -0.026 0.000 0.814 362 A HN 0.341 nan 8.150 nan 0.000 0.444 363 R N -0.362 119.994 120.500 -0.239 0.000 2.073 363 R HA -0.101 4.589 4.340 0.582 0.000 0.234 363 R C 1.962 177.999 176.300 -0.438 0.000 1.134 363 R CA 1.875 57.785 56.100 -0.316 0.000 0.952 363 R CB -0.426 29.634 30.300 -0.400 0.000 0.850 363 R HN 0.306 nan 8.270 nan 0.000 0.433 364 V N 0.068 119.558 119.914 -0.707 0.000 2.295 364 V HA -0.241 4.228 4.120 0.582 0.000 0.246 364 V C 1.726 177.439 176.094 -0.635 0.000 1.049 364 V CA 1.736 63.499 62.300 -0.895 0.000 1.024 364 V CB -0.544 30.617 31.823 -1.104 0.000 0.648 364 V HN 0.381 nan 8.190 nan 0.000 0.447 365 Y N 0.497 120.665 120.300 -0.220 0.000 2.546 365 Y HA 0.157 5.056 4.550 0.583 0.000 0.287 365 Y C 2.295 178.138 175.900 -0.096 0.000 1.158 365 Y CA 0.716 58.740 58.100 -0.126 0.000 1.307 365 Y CB -0.275 38.127 38.460 -0.097 0.000 1.036 365 Y HN 0.288 nan 8.280 nan 0.000 0.532 366 G N -0.235 108.546 108.800 -0.032 0.000 2.683 366 G HA2 0.198 4.507 3.960 0.582 0.000 0.213 366 G HA3 0.198 4.507 3.960 0.582 0.000 0.213 366 G C 0.669 175.542 174.900 -0.046 0.000 1.142 366 G CA 0.320 45.404 45.100 -0.027 0.000 0.793 366 G HN 0.300 nan 8.290 nan 0.000 0.534 367 A N 1.415 124.186 122.820 -0.083 0.000 2.407 367 A HA 0.580 5.250 4.320 0.582 0.000 0.248 367 A C -1.863 175.697 177.584 -0.039 0.000 1.082 367 A CA -1.066 50.936 52.037 -0.059 0.000 0.785 367 A CB 0.346 19.317 19.000 -0.048 0.000 1.020 367 A HN 0.184 nan 8.150 nan 0.000 0.489 368 P HA 0.064 nan 4.420 nan 0.000 0.271 368 P C -0.751 176.534 177.300 -0.025 0.000 1.218 368 P CA -0.074 63.013 63.100 -0.022 0.000 0.780 368 P CB 0.592 32.279 31.700 -0.022 0.000 0.901 369 Q N 1.839 121.630 119.800 -0.015 0.000 2.261 369 Q HA 0.478 5.167 4.340 0.582 0.000 0.252 369 Q C -1.017 174.965 176.000 -0.030 0.000 0.915 369 Q CA -0.547 55.246 55.803 -0.016 0.000 0.915 369 Q CB 0.606 29.348 28.738 0.006 0.000 1.204 369 Q HN 0.471 nan 8.270 nan 0.000 0.421 370 L N 3.021 124.214 121.223 -0.050 0.000 2.401 370 L HA 0.364 5.053 4.340 0.582 0.000 0.266 370 L C -0.612 176.196 176.870 -0.103 0.000 0.991 370 L CA -1.060 53.739 54.840 -0.067 0.000 0.818 370 L CB 2.263 44.278 42.059 -0.074 0.000 1.321 370 L HN 0.628 nan 8.230 nan 0.000 0.413 371 Q N 1.253 120.989 119.800 -0.108 0.000 2.392 371 Q HA 0.013 4.703 4.340 0.582 0.000 0.262 371 Q C 0.968 176.825 176.000 -0.239 0.000 1.003 371 Q CA 0.122 55.826 55.803 -0.165 0.000 0.888 371 Q CB 1.756 30.426 28.738 -0.114 0.000 1.260 371 Q HN 0.576 nan 8.270 nan 0.000 0.435 372 V N 2.942 122.607 119.914 -0.415 0.000 2.380 372 V HA -0.310 4.159 4.120 0.582 0.000 0.251 372 V C 1.960 177.890 176.094 -0.273 0.000 1.063 372 V CA 2.543 64.579 62.300 -0.440 0.000 1.055 372 V CB -0.123 31.244 31.823 -0.761 0.000 0.657 372 V HN 0.863 nan 8.190 nan 0.000 0.455 373 E N -0.661 119.419 120.200 -0.201 0.000 2.110 373 E HA -0.238 4.462 4.350 0.582 0.000 0.193 373 E C 2.274 178.824 176.600 -0.085 0.000 0.988 373 E CA 1.339 57.670 56.400 -0.116 0.000 0.804 373 E CB -0.037 29.618 29.700 -0.076 0.000 0.745 373 E HN 0.634 nan 8.360 nan 0.000 0.458 374 K N -0.213 120.134 120.400 -0.088 0.000 2.103 374 K HA -0.077 4.592 4.320 0.582 0.000 0.204 374 K C 2.075 178.647 176.600 -0.047 0.000 1.052 374 K CA 0.951 57.205 56.287 -0.055 0.000 0.945 374 K CB 0.143 32.611 32.500 -0.054 0.000 0.722 374 K HN 0.027 nan 8.250 nan 0.000 0.443 375 V N 1.373 121.229 119.914 -0.096 0.000 2.307 375 V HA -0.220 4.250 4.120 0.582 0.000 0.245 375 V C 2.404 178.474 176.094 -0.040 0.000 1.045 375 V CA 1.584 63.830 62.300 -0.091 0.000 1.024 375 V CB -0.457 31.240 31.823 -0.209 0.000 0.651 375 V HN 0.298 nan 8.190 nan 0.000 0.449 376 R N 0.687 121.105 120.500 -0.135 0.000 2.083 376 R HA -0.180 4.510 4.340 0.582 0.000 0.237 376 R C 2.152 178.559 176.300 0.178 0.000 1.137 376 R CA 2.126 58.210 56.100 -0.027 0.000 0.951 376 R CB -0.423 29.821 30.300 -0.093 0.000 0.851 376 R HN 0.672 nan 8.270 nan 0.000 0.434 377 T N -2.115 112.485 114.554 0.078 0.000 3.169 377 T HA 0.077 4.776 4.350 0.582 0.000 0.250 377 T C 0.317 175.058 174.700 0.069 0.000 1.111 377 T CA 0.241 62.382 62.100 0.069 0.000 1.010 377 T CB -0.135 68.749 68.868 0.028 0.000 0.984 377 T HN 0.369 nan 8.240 nan 0.000 0.537 378 N N 1.565 120.325 118.700 0.101 0.000 2.740 378 N HA -0.128 4.961 4.740 0.582 0.000 0.248 378 N C -1.154 174.376 175.510 0.032 0.000 1.062 378 N CA 0.575 53.670 53.050 0.076 0.000 0.704 378 N CB -1.450 37.071 38.487 0.057 0.000 0.968 378 N HN 0.592 nan 8.380 nan 0.000 0.547 379 D N 0.576 120.987 120.400 0.019 0.000 2.348 379 D HA 0.293 5.282 4.640 0.582 0.000 0.249 379 D C 0.591 176.889 176.300 -0.002 0.000 1.110 379 D CA -0.116 53.886 54.000 0.003 0.000 0.967 379 D CB 0.509 41.305 40.800 -0.006 0.000 1.139 379 D HN 0.136 nan 8.370 nan 0.000 0.466 380 R N 1.133 121.628 120.500 -0.007 0.000 3.251 380 R HA -0.202 4.487 4.340 0.582 0.000 0.249 380 R C 0.660 176.954 176.300 -0.010 0.000 0.949 380 R CA 0.331 56.425 56.100 -0.011 0.000 0.645 380 R CB -1.762 28.528 30.300 -0.016 0.000 1.065 380 R HN 0.555 nan 8.270 nan 0.000 0.452 381 K N 1.129 121.525 120.400 -0.007 0.000 2.360 381 K HA -0.145 4.525 4.320 0.582 0.000 0.201 381 K C 1.806 178.398 176.600 -0.013 0.000 1.046 381 K CA 1.341 57.624 56.287 -0.007 0.000 0.945 381 K CB 0.103 32.599 32.500 -0.006 0.000 0.750 381 K HN 0.497 nan 8.250 nan 0.000 0.464 382 E N 1.290 121.482 120.200 -0.013 0.000 2.333 382 E HA -0.173 4.526 4.350 0.582 0.000 0.198 382 E C 0.321 176.910 176.600 -0.018 0.000 1.007 382 E CA 0.726 57.117 56.400 -0.015 0.000 0.845 382 E CB -0.236 29.456 29.700 -0.014 0.000 0.766 382 E HN 0.313 nan 8.360 nan 0.000 0.507 383 L N 1.964 123.175 121.223 -0.021 0.000 2.328 383 L HA 0.306 4.995 4.340 0.582 0.000 0.280 383 L C 1.413 178.264 176.870 -0.032 0.000 1.111 383 L CA -0.123 54.701 54.840 -0.026 0.000 0.909 383 L CB 0.942 42.984 42.059 -0.029 0.000 1.277 383 L HN 0.060 nan 8.230 nan 0.000 0.433 384 G N 2.209 110.990 108.800 -0.032 0.000 2.598 384 G HA2 -0.107 4.202 3.960 0.582 0.000 0.215 384 G HA3 -0.107 4.202 3.960 0.582 0.000 0.215 384 G C 0.474 175.341 174.900 -0.055 0.000 1.131 384 G CA 0.164 45.242 45.100 -0.037 0.000 0.785 384 G HN 0.606 nan 8.290 nan 0.000 0.539 385 E N -0.266 119.900 120.200 -0.056 0.000 2.274 385 E HA 0.449 5.148 4.350 0.582 0.000 0.269 385 E C -0.887 175.676 176.600 -0.062 0.000 0.891 385 E CA -0.734 55.621 56.400 -0.075 0.000 0.784 385 E CB 2.119 31.798 29.700 -0.035 0.000 1.225 385 E HN 0.091 nan 8.360 nan 0.000 0.412 386 V N 1.124 120.980 119.914 -0.097 0.000 3.160 386 V HA 0.733 5.203 4.120 0.582 0.000 0.310 386 V C -1.044 175.015 176.094 -0.059 0.000 1.181 386 V CA -1.137 61.121 62.300 -0.069 0.000 1.047 386 V CB 1.987 33.761 31.823 -0.082 0.000 1.068 386 V HN 0.695 nan 8.190 nan 0.000 0.441 387 R N 0.709 121.184 120.500 -0.042 0.000 2.494 387 R HA 0.819 5.509 4.340 0.582 0.000 0.305 387 R C -1.911 174.374 176.300 -0.025 0.000 0.959 387 R CA -0.527 55.556 56.100 -0.027 0.000 0.864 387 R CB 2.143 32.401 30.300 -0.070 0.000 1.159 387 R HN 0.760 nan 8.270 nan 0.000 0.446 388 V N 4.858 124.780 119.914 0.013 0.000 2.350 388 V HA 0.235 4.704 4.120 0.582 0.000 0.285 388 V C -0.290 175.899 176.094 0.157 0.000 1.014 388 V CA -0.591 61.719 62.300 0.018 0.000 0.831 388 V CB 1.361 33.166 31.823 -0.029 0.000 1.000 388 V HN 0.763 nan 8.190 nan 0.000 0.433 389 Q N 4.560 124.454 119.800 0.156 0.000 2.243 389 Q HA 0.484 5.173 4.340 0.582 0.000 0.252 389 Q C -1.338 174.938 176.000 0.459 0.000 0.909 389 Q CA -0.568 55.365 55.803 0.217 0.000 0.922 389 Q CB 1.274 30.094 28.738 0.137 0.000 1.215 389 Q HN 0.794 nan 8.270 nan 0.000 0.427 390 Y N 0.290 120.834 120.300 0.407 0.000 2.509 390 Y HA 0.606 5.505 4.550 0.582 0.000 0.341 390 Y C 0.256 176.333 175.900 0.295 0.000 1.038 390 Y CA -0.566 57.753 58.100 0.364 0.000 1.089 390 Y CB 1.611 40.288 38.460 0.362 0.000 1.241 390 Y HN 0.563 nan 8.280 nan 0.000 0.468 391 T N -1.524 113.264 114.554 0.391 0.000 3.043 391 T HA 0.641 5.340 4.350 0.582 0.000 0.272 391 T C 0.403 175.326 174.700 0.371 0.000 0.990 391 T CA 0.181 62.460 62.100 0.299 0.000 0.897 391 T CB 0.001 68.978 68.868 0.181 0.000 1.111 391 T HN 1.202 nan 8.240 nan 0.000 0.529 392 G N 1.164 110.182 108.800 0.363 0.000 2.600 392 G HA2 0.455 4.765 3.960 0.582 0.000 0.293 392 G HA3 0.455 4.765 3.960 0.582 0.000 0.293 392 G C 0.323 174.937 174.900 -0.478 0.000 1.408 392 G CA -0.535 44.582 45.100 0.027 0.000 0.782 392 G HN 0.171 nan 8.290 nan 0.000 0.482 393 R N -0.449 119.213 120.500 -1.397 0.000 2.105 393 R HA -0.064 4.626 4.340 0.582 0.000 0.239 393 R C 0.983 177.025 176.300 -0.429 0.000 1.135 393 R CA 1.881 57.256 56.100 -1.209 0.000 0.967 393 R CB -0.353 29.149 30.300 -1.331 0.000 0.861 393 R HN 0.378 nan 8.270 nan 0.000 0.442 394 D N 1.430 121.610 120.400 -0.367 0.000 2.117 394 D HA -0.114 4.875 4.640 0.582 0.000 0.198 394 D C 2.249 178.372 176.300 -0.294 0.000 0.982 394 D CA 2.016 55.864 54.000 -0.253 0.000 0.828 394 D CB -0.148 40.529 40.800 -0.204 0.000 0.967 394 D HN 0.443 nan 8.370 nan 0.000 0.464 395 S N 0.260 115.752 115.700 -0.348 0.000 2.383 395 S HA -0.149 4.670 4.470 0.582 0.000 0.227 395 S C 2.025 176.196 174.600 -0.715 0.000 1.026 395 S CA 0.305 58.085 58.200 -0.701 0.000 0.981 395 S CB -0.813 62.013 63.200 -0.624 0.000 0.818 395 S HN 0.260 nan 8.310 nan 0.000 0.472 396 F N 2.981 122.679 119.950 -0.419 0.000 2.069 396 F HA -0.004 4.872 4.527 0.582 0.000 0.298 396 F C 2.216 177.852 175.800 -0.273 0.000 1.113 396 F CA 1.604 59.346 58.000 -0.431 0.000 1.214 396 F CB -0.370 38.331 39.000 -0.498 0.000 0.978 396 F HN 0.047 nan 8.300 nan 0.000 0.474 397 K N 0.197 120.382 120.400 -0.359 0.000 2.097 397 K HA -0.094 4.575 4.320 0.582 0.000 0.205 397 K C 2.317 178.725 176.600 -0.321 0.000 1.050 397 K CA 1.077 57.151 56.287 -0.356 0.000 0.938 397 K CB -0.542 31.890 32.500 -0.115 0.000 0.718 397 K HN 0.387 nan 8.250 nan 0.000 0.442 398 A N 1.130 123.781 122.820 -0.282 0.000 1.877 398 A HA -0.109 4.560 4.320 0.582 0.000 0.216 398 A C 1.999 179.592 177.584 0.014 0.000 1.186 398 A CA 1.176 53.126 52.037 -0.146 0.000 0.620 398 A CB -0.794 18.113 19.000 -0.155 0.000 0.822 398 A HN 0.233 nan 8.150 nan 0.000 0.443 399 F N -0.126 119.709 119.950 -0.192 0.000 2.146 399 F HA -0.121 4.756 4.527 0.582 0.000 0.298 399 F C 2.944 178.583 175.800 -0.268 0.000 1.096 399 F CA 0.315 58.210 58.000 -0.174 0.000 1.275 399 F CB -0.205 38.748 39.000 -0.079 0.000 1.008 399 F HN 0.324 nan 8.300 nan 0.000 0.480 400 A N 0.595 123.243 122.820 -0.286 0.000 1.883 400 A HA -0.261 4.409 4.320 0.582 0.000 0.217 400 A C 2.157 179.580 177.584 -0.269 0.000 1.186 400 A CA 1.987 53.776 52.037 -0.414 0.000 0.624 400 A CB -0.769 17.762 19.000 -0.781 0.000 0.822 400 A HN 0.323 nan 8.150 nan 0.000 0.444 401 K N -0.361 119.911 120.400 -0.212 0.000 2.057 401 K HA -0.080 4.590 4.320 0.582 0.000 0.207 401 K C 2.118 178.666 176.600 -0.087 0.000 1.049 401 K CA 1.233 57.441 56.287 -0.130 0.000 0.931 401 K CB -0.348 32.091 32.500 -0.100 0.000 0.714 401 K HN 0.354 nan 8.250 nan 0.000 0.440 402 A N 1.002 123.781 122.820 -0.067 0.000 1.978 402 A HA -0.091 4.578 4.320 0.582 0.000 0.220 402 A C 1.792 179.309 177.584 -0.112 0.000 1.170 402 A CA 1.218 53.219 52.037 -0.060 0.000 0.636 402 A CB -0.324 18.649 19.000 -0.045 0.000 0.810 402 A HN 0.358 nan 8.150 nan 0.000 0.448 403 L N -1.362 119.757 121.223 -0.172 0.000 2.700 403 L HA 0.285 4.974 4.340 0.582 0.000 0.234 403 L C 1.401 178.257 176.870 -0.024 0.000 1.156 403 L CA 0.328 55.017 54.840 -0.250 0.000 0.946 403 L CB -0.109 41.747 42.059 -0.338 0.000 1.216 403 L HN 0.527 nan 8.230 nan 0.000 0.493 404 G N 0.825 109.594 108.800 -0.053 0.000 2.176 404 G HA2 -0.240 4.069 3.960 0.582 0.000 0.252 404 G HA3 -0.240 4.069 3.960 0.582 0.000 0.252 404 G C 0.088 174.888 174.900 -0.167 0.000 1.024 404 G CA 0.191 45.258 45.100 -0.055 0.000 0.755 404 G HN 0.151 nan 8.290 nan 0.000 0.507 405 V N 1.836 121.570 119.914 -0.300 0.000 2.617 405 V HA 0.557 5.026 4.120 0.582 0.000 0.298 405 V C 1.202 177.145 176.094 -0.252 0.000 1.048 405 V CA -1.116 60.949 62.300 -0.392 0.000 0.964 405 V CB 1.620 33.064 31.823 -0.632 0.000 1.004 405 V HN 0.328 nan 8.190 nan 0.000 0.466 406 M N 4.537 124.011 119.600 -0.210 0.000 2.260 406 M HA 0.050 4.880 4.480 0.582 0.000 0.348 406 M C 0.733 176.962 176.300 -0.118 0.000 1.342 406 M CA 0.360 55.544 55.300 -0.193 0.000 1.040 406 M CB -0.154 32.295 32.600 -0.252 0.000 1.810 406 M HN 0.866 nan 8.290 nan 0.000 0.453 407 D N 1.005 121.355 120.400 -0.083 0.000 2.431 407 D HA 0.028 5.017 4.640 0.582 0.000 0.213 407 D C -0.175 176.210 176.300 0.142 0.000 1.130 407 D CA -0.202 53.788 54.000 -0.016 0.000 0.834 407 D CB 0.132 40.848 40.800 -0.140 0.000 0.985 407 D HN 0.521 nan 8.370 nan 0.000 0.504 408 D N 0.832 121.273 120.400 0.069 0.000 2.312 408 D HA 0.350 5.339 4.640 0.582 0.000 0.248 408 D C -0.131 176.230 176.300 0.101 0.000 1.086 408 D CA -0.504 53.537 54.000 0.068 0.000 0.948 408 D CB 1.832 42.630 40.800 -0.004 0.000 1.162 408 D HN 0.030 nan 8.370 nan 0.000 0.446 409 L N 0.076 121.358 121.223 0.099 0.000 2.381 409 L HA 0.401 5.090 4.340 0.582 0.000 0.268 409 L C -0.037 176.894 176.870 0.102 0.000 0.997 409 L CA -0.904 53.999 54.840 0.106 0.000 0.818 409 L CB 2.126 44.236 42.059 0.087 0.000 1.310 409 L HN 0.116 nan 8.230 nan 0.000 0.416 410 K N 1.457 121.944 120.400 0.146 0.000 2.394 410 K HA 0.423 5.092 4.320 0.582 0.000 0.260 410 K C -0.000 176.551 176.600 -0.081 0.000 0.967 410 K CA -0.442 55.849 56.287 0.007 0.000 0.855 410 K CB 1.716 34.176 32.500 -0.067 0.000 1.101 410 K HN 0.618 nan 8.250 nan 0.000 0.433 411 S N 1.544 117.193 115.700 -0.085 0.000 3.581 411 S HA -0.224 4.596 4.470 0.582 0.000 0.354 411 S C 0.971 175.518 174.600 -0.090 0.000 1.059 411 S CA 1.239 59.380 58.200 -0.098 0.000 1.060 411 S CB -1.371 61.739 63.200 -0.149 0.000 0.908 411 S HN 1.080 nan 8.310 nan 0.000 0.475 412 G N -1.867 106.912 108.800 -0.034 0.000 2.179 412 G HA2 -0.290 4.019 3.960 0.582 0.000 0.260 412 G HA3 -0.290 4.019 3.960 0.582 0.000 0.260 412 G C 0.072 174.907 174.900 -0.109 0.000 0.977 412 G CA 0.069 45.160 45.100 -0.016 0.000 0.641 412 G HN 1.246 nan 8.290 nan 0.000 0.533 413 V N 3.037 122.817 119.914 -0.223 0.000 2.394 413 V HA 0.538 5.008 4.120 0.582 0.000 0.282 413 V C -1.325 174.767 176.094 -0.004 0.000 1.031 413 V CA -1.517 60.563 62.300 -0.366 0.000 0.881 413 V CB 1.763 33.282 31.823 -0.507 0.000 0.982 413 V HN 0.215 nan 8.190 nan 0.000 0.451 414 P HA 0.254 nan 4.420 nan 0.000 0.276 414 P C -0.542 176.674 177.300 -0.140 0.000 1.244 414 P CA -0.720 62.332 63.100 -0.080 0.000 0.801 414 P CB 0.782 32.377 31.700 -0.174 0.000 1.006 415 R N 1.783 122.023 120.500 -0.434 0.000 2.538 415 R HA 0.136 4.826 4.340 0.582 0.000 0.282 415 R C 1.102 177.218 176.300 -0.307 0.000 1.009 415 R CA 0.844 56.415 56.100 -0.882 0.000 1.063 415 R CB -0.840 29.115 30.300 -0.575 0.000 0.945 415 R HN 0.770 nan 8.270 nan 0.000 0.414 416 A N 1.642 124.351 122.820 -0.185 0.000 2.910 416 A HA -0.185 4.484 4.320 0.582 0.000 0.267 416 A C 0.905 178.573 177.584 0.140 0.000 1.310 416 A CA 1.295 53.362 52.037 0.049 0.000 0.934 416 A CB -2.010 16.987 19.000 -0.006 0.000 1.057 416 A HN 0.908 nan 8.150 nan 0.000 0.742 417 G N -2.078 106.825 108.800 0.172 0.000 2.527 417 G HA2 0.467 4.776 3.960 0.582 0.000 0.248 417 G HA3 0.467 4.776 3.960 0.582 0.000 0.248 417 G C -0.660 174.447 174.900 0.344 0.000 1.231 417 G CA 0.331 45.576 45.100 0.243 0.000 0.838 417 G HN 1.271 nan 8.290 nan 0.000 0.570 418 Y N 0.979 121.385 120.300 0.177 0.000 2.332 418 Y HA 0.404 5.303 4.550 0.583 0.000 0.325 418 Y C 0.824 176.709 175.900 -0.025 0.000 1.054 418 Y CA -1.083 57.110 58.100 0.155 0.000 1.119 418 Y CB 1.067 39.649 38.460 0.202 0.000 1.168 418 Y HN 0.811 nan 8.280 nan 0.000 0.439 419 R N 4.093 124.139 120.500 -0.757 0.000 3.516 419 R HA -0.239 4.450 4.340 0.582 0.000 0.271 419 R C 1.045 176.355 176.300 -1.651 0.000 1.098 419 R CA 1.163 56.322 56.100 -1.569 0.000 0.732 419 R CB -1.736 27.962 30.300 -1.003 0.000 1.152 419 R HN 1.444 nan 8.270 nan 0.000 0.455 420 G N -0.507 107.792 108.800 -0.834 0.000 2.184 420 G HA2 -0.333 3.976 3.960 0.582 0.000 0.264 420 G HA3 -0.333 3.976 3.960 0.582 0.000 0.264 420 G C 0.294 175.231 174.900 0.063 0.000 0.975 420 G CA 0.443 45.350 45.100 -0.322 0.000 0.642 420 G HN 0.419 nan 8.290 nan 0.000 0.536 421 I N 1.242 121.843 120.570 0.052 0.000 2.342 421 I HA 0.463 4.983 4.170 0.582 0.000 0.291 421 I C 0.267 176.591 176.117 0.344 0.000 1.010 421 I CA -0.922 60.520 61.300 0.237 0.000 1.308 421 I CB 1.781 39.906 38.000 0.210 0.000 1.400 421 I HN -0.117 nan 8.210 nan 0.000 0.488 422 V N 5.511 125.673 119.914 0.412 0.000 2.370 422 V HA 0.348 4.817 4.120 0.582 0.000 0.283 422 V C 0.135 176.521 176.094 0.488 0.000 1.023 422 V CA -0.364 62.177 62.300 0.402 0.000 0.857 422 V CB 1.483 33.546 31.823 0.400 0.000 0.985 422 V HN 0.728 nan 8.190 nan 0.000 0.443 423 T N 6.738 121.523 114.554 0.384 0.000 2.797 423 T HA 0.833 5.533 4.350 0.582 0.000 0.279 423 T C -0.593 174.254 174.700 0.244 0.000 0.991 423 T CA -0.175 62.090 62.100 0.275 0.000 0.979 423 T CB 0.830 69.936 68.868 0.398 0.000 0.943 423 T HN 0.606 nan 8.240 nan 0.000 0.444 424 F N 0.941 120.876 119.950 -0.024 0.000 2.877 424 F HA 0.787 5.663 4.527 0.582 0.000 0.319 424 F C -2.301 173.501 175.800 0.003 0.000 1.174 424 F CA -1.663 56.329 58.000 -0.014 0.000 0.903 424 F CB 0.758 39.763 39.000 0.008 0.000 1.357 424 F HN 0.340 nan 8.300 nan 0.000 0.472 425 L N 1.738 123.067 121.223 0.177 0.000 2.325 425 L HA 0.680 5.369 4.340 0.582 0.000 0.278 425 L C -1.575 175.453 176.870 0.264 0.000 1.023 425 L CA -0.602 54.283 54.840 0.076 0.000 0.811 425 L CB 1.625 43.714 42.059 0.050 0.000 1.249 425 L HN 0.650 nan 8.230 nan 0.000 0.431 426 F N 4.184 124.144 119.950 0.017 0.000 2.612 426 F HA 0.454 5.331 4.527 0.582 0.000 0.332 426 F C 0.273 176.078 175.800 0.009 0.000 1.167 426 F CA -0.652 57.397 58.000 0.082 0.000 0.970 426 F CB 0.635 39.716 39.000 0.135 0.000 1.234 426 F HN 0.549 nan 8.300 nan 0.000 0.453 427 R N 4.053 124.264 120.500 -0.481 0.000 3.405 427 R HA -0.220 4.469 4.340 0.582 0.000 0.258 427 R C 1.044 177.273 176.300 -0.119 0.000 1.030 427 R CA 0.912 56.820 56.100 -0.319 0.000 0.691 427 R CB -1.934 28.159 30.300 -0.345 0.000 1.093 427 R HN 1.449 nan 8.270 nan 0.000 0.448 428 G N -0.217 108.531 108.800 -0.085 0.000 2.205 428 G HA2 -0.411 3.898 3.960 0.582 0.000 0.261 428 G HA3 -0.411 3.898 3.960 0.582 0.000 0.261 428 G C 0.166 175.048 174.900 -0.031 0.000 0.980 428 G CA 0.559 45.630 45.100 -0.047 0.000 0.632 428 G HN 0.552 nan 8.290 nan 0.000 0.533 429 R N 0.170 120.661 120.500 -0.015 0.000 2.428 429 R HA 0.663 5.353 4.340 0.582 0.000 0.294 429 R C 0.344 176.590 176.300 -0.090 0.000 1.000 429 R CA -0.896 55.184 56.100 -0.032 0.000 0.960 429 R CB 0.531 30.831 30.300 -0.000 0.000 1.076 429 R HN 0.134 nan 8.270 nan 0.000 0.475 430 R N 3.155 123.571 120.500 -0.139 0.000 2.298 430 R HA 0.257 4.946 4.340 0.582 0.000 0.310 430 R C -1.522 174.521 176.300 -0.429 0.000 1.068 430 R CA -0.095 55.852 56.100 -0.255 0.000 0.957 430 R CB 0.875 31.058 30.300 -0.195 0.000 1.003 430 R HN 0.368 nan 8.270 nan 0.000 0.454 431 V N 5.613 125.111 119.914 -0.693 0.000 2.656 431 V HA 0.370 4.839 4.120 0.582 0.000 0.307 431 V C -0.641 174.921 176.094 -0.886 0.000 1.051 431 V CA -0.835 60.992 62.300 -0.789 0.000 0.893 431 V CB 1.956 33.198 31.823 -0.968 0.000 0.999 431 V HN 0.775 nan 8.190 nan 0.000 0.426 432 H N 4.567 123.479 119.070 -0.262 0.000 2.685 432 H HA 0.359 5.264 4.556 0.582 0.000 0.307 432 H C -0.685 174.657 175.328 0.024 0.000 1.017 432 H CA -0.681 55.308 56.048 -0.098 0.000 1.237 432 H CB 1.989 31.663 29.762 -0.147 0.000 1.409 432 H HN 0.452 nan 8.280 nan 0.000 0.488 433 L N 3.726 125.147 121.223 0.331 0.000 2.342 433 L HA 0.486 5.175 4.340 0.582 0.000 0.285 433 L C -0.296 176.885 176.870 0.517 0.000 1.095 433 L CA -0.158 54.960 54.840 0.464 0.000 0.843 433 L CB -0.333 42.075 42.059 0.583 0.000 1.201 433 L HN 0.666 nan 8.230 nan 0.000 0.445 434 A N 7.392 130.413 122.820 0.336 0.000 2.469 434 A HA 0.977 5.647 4.320 0.582 0.000 0.299 434 A C -2.871 174.503 177.584 -0.351 0.000 1.098 434 A CA -1.386 50.699 52.037 0.079 0.000 0.737 434 A CB 1.590 20.527 19.000 -0.104 0.000 1.312 434 A HN 0.543 nan 8.150 nan 0.000 0.414 435 P HA 0.473 nan 4.420 nan 0.000 0.279 435 P C -2.807 174.466 177.300 -0.046 0.000 1.276 435 P CA -1.730 61.020 63.100 -0.583 0.000 0.801 435 P CB -0.209 31.322 31.700 -0.282 0.000 1.127 436 P HA 0.118 nan 4.420 nan 0.000 0.270 436 P C 0.959 178.253 177.300 -0.009 0.000 1.223 436 P CA 0.079 63.216 63.100 0.062 0.000 0.785 436 P CB 0.138 31.860 31.700 0.036 0.000 0.923 437 Q N 0.779 120.425 119.800 -0.257 0.000 2.508 437 Q HA -0.120 4.569 4.340 0.582 0.000 0.214 437 Q C 1.051 176.897 176.000 -0.255 0.000 0.979 437 Q CA 1.439 56.851 55.803 -0.652 0.000 0.911 437 Q CB -0.486 27.683 28.738 -0.948 0.000 0.969 437 Q HN 0.554 nan 8.270 nan 0.000 0.504 438 T N -3.055 111.433 114.554 -0.111 0.000 3.160 438 T HA -0.094 4.606 4.350 0.582 0.000 0.257 438 T C 0.131 174.818 174.700 -0.021 0.000 1.147 438 T CA -0.470 61.591 62.100 -0.065 0.000 1.064 438 T CB -0.397 68.439 68.868 -0.053 0.000 0.949 438 T HN 0.385 nan 8.240 nan 0.000 0.526 439 W N 4.312 125.509 121.300 -0.171 0.000 2.391 439 W HA 0.118 5.127 4.660 0.583 0.000 0.339 439 W C -0.081 176.321 176.519 -0.194 0.000 1.252 439 W CA 0.612 57.847 57.345 -0.182 0.000 1.304 439 W CB 0.431 29.780 29.460 -0.185 0.000 1.179 439 W HN 0.387 nan 8.180 nan 0.000 0.567 440 D N 5.130 124.991 120.400 -0.899 0.000 3.078 440 D HA 0.388 5.378 4.640 0.582 0.000 0.363 440 D C 0.066 175.663 176.300 -1.172 0.000 1.391 440 D CA 0.206 53.719 54.000 -0.811 0.000 0.754 440 D CB -0.172 40.382 40.800 -0.411 0.000 1.238 440 D HN 0.756 nan 8.370 nan 0.000 0.500 441 G N -0.044 107.371 108.800 -2.307 0.000 2.428 441 G HA2 0.023 4.332 3.960 0.582 0.000 0.681 441 G HA3 0.023 4.332 3.960 0.582 0.000 0.681 441 G C -1.539 172.629 174.900 -1.220 0.000 1.340 441 G CA -1.241 42.964 45.100 -1.492 0.000 0.915 441 G HN 0.102 nan 8.290 nan 0.000 0.645 442 Y N 0.382 120.451 120.300 -0.385 0.000 2.301 442 Y HA 0.523 5.422 4.550 0.583 0.000 0.325 442 Y C 0.511 176.232 175.900 -0.298 0.000 1.203 442 Y CA -0.053 57.907 58.100 -0.233 0.000 1.255 442 Y CB 1.656 40.078 38.460 -0.063 0.000 1.232 442 Y HN 0.500 nan 8.280 nan 0.000 0.501 443 D N 3.576 123.854 120.400 -0.203 0.000 2.441 443 D HA 0.281 5.270 4.640 0.582 0.000 0.231 443 D C -2.232 174.043 176.300 -0.042 0.000 1.073 443 D CA -2.605 51.300 54.000 -0.159 0.000 0.850 443 D CB 1.747 42.419 40.800 -0.213 0.000 1.062 443 D HN 0.193 nan 8.370 nan 0.000 0.524 444 P HA -0.094 nan 4.420 nan 0.000 0.228 444 P C 1.104 178.448 177.300 0.074 0.000 1.151 444 P CA 0.773 63.882 63.100 0.015 0.000 0.770 444 P CB 0.211 31.899 31.700 -0.021 0.000 0.786 445 S N -3.372 112.411 115.700 0.138 0.000 2.561 445 S HA -0.073 4.746 4.470 0.582 0.000 0.225 445 S C 0.348 175.107 174.600 0.266 0.000 0.977 445 S CA -0.227 58.072 58.200 0.165 0.000 0.926 445 S CB -0.843 62.444 63.200 0.145 0.000 0.769 445 S HN 0.059 nan 8.310 nan 0.000 0.533 446 W N 4.324 125.622 121.300 -0.004 0.000 2.497 446 W HA 0.444 5.454 4.660 0.582 0.000 0.354 446 W C 0.839 177.347 176.519 -0.017 0.000 1.111 446 W CA -0.693 56.650 57.345 -0.004 0.000 1.510 446 W CB -0.525 28.935 29.460 -0.001 0.000 1.466 446 W HN 0.263 nan 8.180 nan 0.000 0.409 447 T N 0.000 114.636 114.554 0.137 0.000 3.816 447 T HA 0.000 4.699 4.350 0.582 0.000 0.228 447 T CA 0.000 62.141 62.100 0.068 0.000 1.349 447 T CB 0.000 68.882 68.868 0.024 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658