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 3eie_1_A DATA FIRST_RESID 121 DATA SEQUENCE TAILSEKPNV KWEDVAGLEG AKEALKEAVI LPVKFPHLFK GNRKPTSGIL DATA SEQUENCE LYGPPGTGKS YLAKAVATEA NSTFFSVSSS DLVSKWMGES EKLVKQLFAM DATA SEQUENCE ARENKPSIIF IDQVDALTGT XXXXXXEASR RIKTELLVQM NGVGNDSQGV DATA SEQUENCE LVLGATNIPW QLDSAIRRRF ERRIYIPLPD LAARTTMFEI NVGDTPCVLT DATA SEQUENCE KEDYRTLGAM TEGYSGSDIA VVVKDALMQP IRKIQSATHF KDVSXXXXET DATA SEQUENCE RKLTPCSPGD DGAIEMSWTD IEADELKEPD LTIKDFLKAI KSTRPTVNED DATA SEQUENCE DLLKQEQFTR DFG 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 121 T HA 0.000 nan 4.350 nan 0.000 0.228 121 T C 0.000 174.699 174.700 -0.001 0.000 1.109 121 T CA 0.000 62.111 62.100 0.019 0.000 1.349 121 T CB 0.000 68.916 68.868 0.080 0.000 0.612 122 A N 1.254 123.934 122.820 -0.235 0.000 2.014 122 A HA 0.516 4.849 4.320 0.022 0.000 0.218 122 A C 0.840 178.302 177.584 -0.204 0.000 1.163 122 A CA 0.615 52.410 52.037 -0.404 0.000 0.652 122 A CB -0.323 17.883 19.000 -1.324 0.000 0.808 122 A HN 0.731 nan 8.150 nan 0.000 0.449 123 I N 0.924 121.400 120.570 -0.156 0.000 2.362 123 I HA 0.295 4.478 4.170 0.022 0.000 0.289 123 I C -0.672 175.451 176.117 0.010 0.000 0.994 123 I CA -0.367 60.895 61.300 -0.063 0.000 1.158 123 I CB 1.631 39.589 38.000 -0.070 0.000 1.315 123 I HN 0.077 nan 8.210 nan 0.000 0.451 124 L N 5.665 126.912 121.223 0.040 0.000 2.357 124 L HA 0.533 4.886 4.340 0.022 0.000 0.273 124 L C 0.182 177.074 176.870 0.036 0.000 1.080 124 L CA -0.288 54.582 54.840 0.051 0.000 0.803 124 L CB 1.599 43.705 42.059 0.079 0.000 1.174 124 L HN 0.667 nan 8.230 nan 0.000 0.443 125 S N 1.498 117.190 115.700 -0.014 0.000 2.541 125 S HA 0.773 5.256 4.470 0.022 0.000 0.280 125 S C -1.022 173.485 174.600 -0.154 0.000 1.112 125 S CA -0.783 57.299 58.200 -0.197 0.000 0.925 125 S CB 2.459 65.531 63.200 -0.214 0.000 1.067 125 S HN 0.753 nan 8.310 nan 0.000 0.479 126 E N 0.654 120.740 120.200 -0.190 0.000 2.401 126 E HA 0.473 4.836 4.350 0.022 0.000 0.280 126 E C -1.858 174.666 176.600 -0.127 0.000 1.039 126 E CA -1.073 55.259 56.400 -0.115 0.000 0.814 126 E CB 1.077 30.753 29.700 -0.039 0.000 1.275 126 E HN 0.381 nan 8.360 nan 0.000 0.448 127 K N 2.678 123.007 120.400 -0.119 0.000 2.296 127 K HA 0.333 4.665 4.320 0.022 0.000 0.257 127 K C -2.205 174.318 176.600 -0.129 0.000 1.088 127 K CA -2.020 54.196 56.287 -0.118 0.000 0.980 127 K CB 0.822 33.260 32.500 -0.102 0.000 1.430 127 K HN 0.347 nan 8.250 nan 0.000 0.441 128 P HA 0.091 nan 4.420 nan 0.000 0.276 128 P C -0.767 176.405 177.300 -0.214 0.000 1.252 128 P CA -0.391 62.578 63.100 -0.219 0.000 0.802 128 P CB 0.800 32.279 31.700 -0.369 0.000 1.035 129 N N 0.548 119.128 118.700 -0.199 0.000 2.660 129 N HA 0.215 4.968 4.740 0.022 0.000 0.316 129 N C -1.305 174.074 175.510 -0.217 0.000 1.774 129 N CA -0.133 52.805 53.050 -0.187 0.000 0.946 129 N CB 0.518 38.928 38.487 -0.127 0.000 1.322 129 N HN 0.060 nan 8.380 nan 0.000 0.492 130 V N 2.074 121.794 119.914 -0.324 0.000 2.328 130 V HA 0.284 4.417 4.120 0.022 0.000 0.278 130 V C 0.339 176.173 176.094 -0.433 0.000 1.021 130 V CA -0.616 61.438 62.300 -0.410 0.000 0.838 130 V CB 1.406 32.822 31.823 -0.678 0.000 0.999 130 V HN 0.156 nan 8.190 nan 0.000 0.447 131 K N 3.099 123.309 120.400 -0.316 0.000 2.107 131 K HA 0.210 4.543 4.320 0.022 0.000 0.251 131 K C 0.643 177.095 176.600 -0.248 0.000 1.012 131 K CA -0.169 55.940 56.287 -0.297 0.000 0.920 131 K CB 1.097 33.509 32.500 -0.146 0.000 1.033 131 K HN 0.592 nan 8.250 nan 0.000 0.478 132 W N 1.105 122.327 121.300 -0.130 0.000 2.318 132 W HA -0.217 4.456 4.660 0.022 0.000 0.313 132 W C 1.717 178.180 176.519 -0.095 0.000 1.221 132 W CA 0.879 58.156 57.345 -0.114 0.000 1.266 132 W CB -0.097 29.317 29.460 -0.076 0.000 1.150 132 W HN 0.691 nan 8.180 nan 0.000 0.496 133 E N -0.036 120.260 120.200 0.158 0.000 2.401 133 E HA -0.168 4.195 4.350 0.022 0.000 0.199 133 E C 1.164 177.788 176.600 0.041 0.000 1.023 133 E CA 1.284 57.731 56.400 0.078 0.000 0.859 133 E CB -0.457 29.272 29.700 0.049 0.000 0.780 133 E HN 0.284 nan 8.360 nan 0.000 0.523 134 D N -0.099 120.304 120.400 0.006 0.000 2.349 134 D HA -0.006 4.647 4.640 0.022 0.000 0.215 134 D C -0.207 176.155 176.300 0.103 0.000 1.016 134 D CA 0.329 54.345 54.000 0.028 0.000 0.870 134 D CB 0.500 41.287 40.800 -0.021 0.000 0.917 134 D HN 0.010 nan 8.370 nan 0.000 0.524 135 V N 1.728 121.673 119.914 0.052 0.000 2.333 135 V HA 0.414 4.547 4.120 0.022 0.000 0.274 135 V C 0.417 176.563 176.094 0.087 0.000 1.028 135 V CA -1.234 61.124 62.300 0.098 0.000 0.851 135 V CB 1.001 32.850 31.823 0.044 0.000 1.000 135 V HN 0.047 nan 8.190 nan 0.000 0.456 136 A N 4.846 127.717 122.820 0.085 0.000 2.522 136 A HA 0.556 4.888 4.320 0.022 0.000 0.256 136 A C 1.328 178.933 177.584 0.034 0.000 1.086 136 A CA 0.900 52.965 52.037 0.047 0.000 0.763 136 A CB -0.727 18.293 19.000 0.034 0.000 1.024 136 A HN 1.949 nan 8.150 nan 0.000 0.502 137 G N 1.572 110.384 108.800 0.021 0.000 2.583 137 G HA2 -0.189 3.784 3.960 0.022 0.000 0.292 137 G HA3 -0.189 3.784 3.960 0.022 0.000 0.292 137 G C 0.640 175.538 174.900 -0.003 0.000 1.203 137 G CA 0.079 45.183 45.100 0.007 0.000 0.987 137 G HN 1.902 nan 8.290 nan 0.000 0.554 138 L N 0.053 121.266 121.223 -0.018 0.000 4.137 138 L HA -0.242 4.111 4.340 0.022 0.000 0.421 138 L C 2.238 179.077 176.870 -0.051 0.000 1.162 138 L CA 1.525 56.344 54.840 -0.035 0.000 0.978 138 L CB -1.425 40.623 42.059 -0.020 0.000 1.957 138 L HN 0.880 nan 8.230 nan 0.000 0.978 139 E N 0.079 120.246 120.200 -0.054 0.000 2.267 139 E HA -0.181 4.182 4.350 0.022 0.000 0.197 139 E C 1.991 178.529 176.600 -0.102 0.000 0.998 139 E CA 1.392 57.738 56.400 -0.090 0.000 0.830 139 E CB -0.100 29.556 29.700 -0.074 0.000 0.751 139 E HN 0.735 nan 8.360 nan 0.000 0.491 140 G N 1.689 110.451 108.800 -0.065 0.000 2.395 140 G HA2 -0.066 3.907 3.960 0.022 0.000 0.214 140 G HA3 -0.066 3.907 3.960 0.022 0.000 0.214 140 G C 1.836 176.704 174.900 -0.053 0.000 1.177 140 G CA 0.984 46.055 45.100 -0.048 0.000 0.794 140 G HN 0.409 nan 8.290 nan 0.000 0.532 141 A N 0.893 123.682 122.820 -0.051 0.000 1.940 141 A HA -0.045 4.288 4.320 0.022 0.000 0.219 141 A C 2.275 179.811 177.584 -0.081 0.000 1.176 141 A CA 2.011 54.024 52.037 -0.039 0.000 0.631 141 A CB -0.357 18.622 19.000 -0.035 0.000 0.814 141 A HN 0.375 nan 8.150 nan 0.000 0.446 142 K N -1.048 119.257 120.400 -0.159 0.000 2.097 142 K HA -0.146 4.187 4.320 0.022 0.000 0.205 142 K C 2.045 178.380 176.600 -0.441 0.000 1.050 142 K CA 1.502 57.563 56.287 -0.377 0.000 0.938 142 K CB -0.035 32.179 32.500 -0.477 0.000 0.718 142 K HN 0.478 nan 8.250 nan 0.000 0.442 143 E N 0.558 120.597 120.200 -0.268 0.000 2.230 143 E HA -0.007 4.356 4.350 0.022 0.000 0.192 143 E C 1.633 178.164 176.600 -0.115 0.000 0.987 143 E CA 0.826 57.097 56.400 -0.215 0.000 0.841 143 E CB 0.058 29.674 29.700 -0.141 0.000 0.783 143 E HN 0.273 nan 8.360 nan 0.000 0.481 144 A N 0.362 123.143 122.820 -0.066 0.000 1.902 144 A HA -0.132 4.201 4.320 0.022 0.000 0.217 144 A C 2.153 179.752 177.584 0.025 0.000 1.181 144 A CA 1.233 53.270 52.037 0.001 0.000 0.623 144 A CB -0.676 18.344 19.000 0.032 0.000 0.818 144 A HN 0.316 nan 8.150 nan 0.000 0.443 145 L N -0.738 120.496 121.223 0.017 0.000 2.093 145 L HA -0.180 4.173 4.340 0.022 0.000 0.208 145 L C 2.552 179.488 176.870 0.109 0.000 1.085 145 L CA 1.482 56.382 54.840 0.100 0.000 0.755 145 L CB -0.374 41.799 42.059 0.190 0.000 0.904 145 L HN 0.348 nan 8.230 nan 0.000 0.435 146 K N 0.245 120.636 120.400 -0.016 0.000 2.032 146 K HA -0.219 4.114 4.320 0.022 0.000 0.209 146 K C 1.962 178.607 176.600 0.074 0.000 1.048 146 K CA 1.973 58.276 56.287 0.026 0.000 0.927 146 K CB -0.159 32.257 32.500 -0.140 0.000 0.712 146 K HN 0.510 nan 8.250 nan 0.000 0.441 147 E N 0.395 120.627 120.200 0.054 0.000 2.230 147 E HA -0.028 4.335 4.350 0.022 0.000 0.192 147 E C 1.941 178.608 176.600 0.113 0.000 0.987 147 E CA 0.746 57.200 56.400 0.090 0.000 0.841 147 E CB -0.031 29.714 29.700 0.075 0.000 0.783 147 E HN 0.225 nan 8.360 nan 0.000 0.481 148 A N 1.336 124.216 122.820 0.100 0.000 1.968 148 A HA 0.002 4.335 4.320 0.022 0.000 0.217 148 A C 2.222 179.853 177.584 0.078 0.000 1.169 148 A CA 1.269 53.367 52.037 0.102 0.000 0.638 148 A CB -0.017 19.049 19.000 0.110 0.000 0.812 148 A HN 0.183 nan 8.150 nan 0.000 0.446 149 V N -1.075 118.893 119.914 0.090 0.000 3.058 149 V HA 0.078 4.211 4.120 0.022 0.000 0.233 149 V C 2.057 178.186 176.094 0.059 0.000 1.255 149 V CA 0.345 62.685 62.300 0.068 0.000 1.267 149 V CB -0.179 31.711 31.823 0.111 0.000 1.049 149 V HN 0.352 nan 8.190 nan 0.000 0.486 150 I N 0.410 121.047 120.570 0.113 0.000 2.333 150 I HA -0.113 4.070 4.170 0.022 0.000 0.246 150 I C 2.426 178.593 176.117 0.084 0.000 1.106 150 I CA 1.498 62.862 61.300 0.108 0.000 1.411 150 I CB -0.889 37.224 38.000 0.189 0.000 1.082 150 I HN 0.319 nan 8.210 nan 0.000 0.420 151 L N 2.323 123.625 121.223 0.132 0.000 2.013 151 L HA -0.123 4.230 4.340 0.022 0.000 0.212 151 L C -0.553 176.447 176.870 0.217 0.000 1.073 151 L CA 2.410 57.381 54.840 0.218 0.000 0.753 151 L CB -1.867 40.346 42.059 0.257 0.000 0.890 151 L HN 0.068 nan 8.230 nan 0.000 0.432 152 P HA -0.147 nan 4.420 nan 0.000 0.215 152 P C 2.085 179.335 177.300 -0.083 0.000 1.153 152 P CA 1.468 64.446 63.100 -0.204 0.000 0.853 152 P CB -0.035 31.337 31.700 -0.548 0.000 0.788 153 V N -0.211 119.667 119.914 -0.059 0.000 2.453 153 V HA -0.175 3.958 4.120 0.022 0.000 0.247 153 V C 2.497 178.546 176.094 -0.076 0.000 1.048 153 V CA 1.622 63.890 62.300 -0.054 0.000 1.049 153 V CB -0.854 30.943 31.823 -0.043 0.000 0.672 153 V HN 0.119 nan 8.190 nan 0.000 0.457 154 K N -0.320 120.007 120.400 -0.123 0.000 2.062 154 K HA -0.042 4.291 4.320 0.022 0.000 0.205 154 K C 0.238 176.509 176.600 -0.550 0.000 1.051 154 K CA 1.266 57.322 56.287 -0.384 0.000 0.941 154 K CB 0.053 32.245 32.500 -0.513 0.000 0.719 154 K HN 0.441 nan 8.250 nan 0.000 0.440 155 F N 1.060 121.049 119.950 0.063 0.000 2.449 155 F HA 0.285 4.826 4.527 0.022 0.000 0.344 155 F C -1.882 173.923 175.800 0.009 0.000 1.180 155 F CA -2.095 55.911 58.000 0.010 0.000 1.209 155 F CB 1.646 40.596 39.000 -0.085 0.000 1.440 155 F HN 0.019 nan 8.300 nan 0.000 0.526 156 P HA -0.201 nan 4.420 nan 0.000 0.220 156 P C 1.222 178.668 177.300 0.243 0.000 1.148 156 P CA 1.615 64.838 63.100 0.205 0.000 0.803 156 P CB -0.250 31.532 31.700 0.137 0.000 0.782 157 H N -1.537 117.671 119.070 0.230 0.000 2.543 157 H HA 0.004 4.573 4.556 0.022 0.000 0.286 157 H C 1.712 177.115 175.328 0.125 0.000 1.037 157 H CA 0.389 56.533 56.048 0.160 0.000 1.250 157 H CB -1.037 28.798 29.762 0.121 0.000 1.373 157 H HN -0.007 nan 8.280 nan 0.000 0.580 158 L N -0.274 120.841 121.223 -0.179 0.000 2.465 158 L HA 0.006 4.359 4.340 0.022 0.000 0.224 158 L C 0.104 176.740 176.870 -0.390 0.000 1.145 158 L CA 0.978 55.643 54.840 -0.291 0.000 0.834 158 L CB -0.578 41.260 42.059 -0.369 0.000 0.944 158 L HN 0.367 nan 8.230 nan 0.000 0.451 159 F N -0.040 119.911 119.950 0.001 0.000 2.739 159 F HA 0.309 4.849 4.527 0.022 0.000 0.345 159 F C 0.685 176.505 175.800 0.034 0.000 1.373 159 F CA -0.631 57.382 58.000 0.021 0.000 1.160 159 F CB 0.196 39.211 39.000 0.024 0.000 1.137 159 F HN -0.227 nan 8.300 nan 0.000 0.524 160 K N 0.011 120.483 120.400 0.120 0.000 2.087 160 K HA 0.691 5.024 4.320 0.022 0.000 0.255 160 K C 0.924 177.564 176.600 0.068 0.000 0.988 160 K CA 0.168 56.513 56.287 0.096 0.000 0.915 160 K CB 1.110 33.655 32.500 0.076 0.000 1.043 160 K HN 0.417 nan 8.250 nan 0.000 0.457 161 G N 1.659 110.496 108.800 0.061 0.000 2.514 161 G HA2 -0.304 3.669 3.960 0.022 0.000 0.265 161 G HA3 -0.304 3.669 3.960 0.022 0.000 0.265 161 G C 0.032 174.963 174.900 0.052 0.000 1.150 161 G CA 0.036 45.163 45.100 0.045 0.000 0.959 161 G HN 0.646 nan 8.290 nan 0.000 0.556 162 N N 1.246 119.970 118.700 0.040 0.000 2.313 162 N HA 0.143 4.896 4.740 0.022 0.000 0.207 162 N C 0.780 176.325 175.510 0.058 0.000 1.141 162 N CA 0.328 53.405 53.050 0.045 0.000 0.830 162 N CB 0.390 38.895 38.487 0.030 0.000 1.008 162 N HN 0.534 nan 8.380 nan 0.000 0.481 163 R N 1.038 121.580 120.500 0.070 0.000 2.229 163 R HA 0.293 4.646 4.340 0.022 0.000 0.332 163 R C -0.791 175.662 176.300 0.255 0.000 0.989 163 R CA -0.229 55.926 56.100 0.091 0.000 0.842 163 R CB 0.535 30.811 30.300 -0.040 0.000 1.119 163 R HN -0.126 nan 8.270 nan 0.000 0.456 164 K N 4.608 125.180 120.400 0.286 0.000 2.427 164 K HA 0.432 4.765 4.320 0.022 0.000 0.252 164 K C -2.377 174.361 176.600 0.230 0.000 0.931 164 K CA -1.916 54.538 56.287 0.277 0.000 0.793 164 K CB 2.217 34.795 32.500 0.131 0.000 1.211 164 K HN 0.425 nan 8.250 nan 0.000 0.426 165 P HA 0.012 nan 4.420 nan 0.000 0.269 165 P C -0.623 176.649 177.300 -0.047 0.000 1.209 165 P CA -0.289 62.663 63.100 -0.247 0.000 0.776 165 P CB 0.320 31.688 31.700 -0.554 0.000 0.876 166 T N 1.091 115.648 114.554 0.004 0.000 2.939 166 T HA 0.111 4.474 4.350 0.022 0.000 0.319 166 T C 1.218 175.933 174.700 0.025 0.000 1.082 166 T CA 0.593 62.720 62.100 0.045 0.000 1.133 166 T CB -0.173 68.743 68.868 0.079 0.000 1.019 166 T HN 0.608 nan 8.240 nan 0.000 0.548 167 S N -0.056 115.667 115.700 0.038 0.000 2.787 167 S HA 0.409 4.892 4.470 0.022 0.000 0.255 167 S C 0.522 175.149 174.600 0.044 0.000 1.051 167 S CA -0.238 57.982 58.200 0.033 0.000 1.124 167 S CB 0.592 63.801 63.200 0.015 0.000 1.104 167 S HN 0.967 nan 8.310 nan 0.000 0.623 168 G N 1.123 109.960 108.800 0.063 0.000 2.666 168 G HA2 0.729 4.702 3.960 0.022 0.000 0.303 168 G HA3 0.729 4.702 3.960 0.022 0.000 0.303 168 G C -1.345 173.740 174.900 0.308 0.000 1.412 168 G CA -0.682 44.474 45.100 0.093 0.000 0.979 168 G HN 0.347 nan 8.290 nan 0.000 0.507 169 I N 1.842 122.703 120.570 0.485 0.000 2.534 169 I HA 0.300 4.483 4.170 0.022 0.000 0.288 169 I C -0.915 175.418 176.117 0.360 0.000 1.077 169 I CA -0.843 60.701 61.300 0.407 0.000 1.051 169 I CB 2.498 40.656 38.000 0.264 0.000 1.234 169 I HN 0.361 nan 8.210 nan 0.000 0.425 170 L N 7.630 128.955 121.223 0.170 0.000 2.275 170 L HA 0.544 4.897 4.340 0.022 0.000 0.288 170 L C -1.081 175.856 176.870 0.112 0.000 1.046 170 L CA 0.001 54.735 54.840 -0.178 0.000 0.805 170 L CB 0.841 42.732 42.059 -0.280 0.000 1.193 170 L HN 0.433 nan 8.230 nan 0.000 0.426 171 L N 6.937 128.197 121.223 0.062 0.000 2.272 171 L HA 0.456 4.809 4.340 0.022 0.000 0.289 171 L C -1.021 175.925 176.870 0.127 0.000 1.032 171 L CA -0.738 54.171 54.840 0.114 0.000 0.810 171 L CB 0.645 42.778 42.059 0.124 0.000 1.205 171 L HN 0.637 nan 8.230 nan 0.000 0.422 172 Y N 1.170 121.496 120.300 0.044 0.000 2.512 172 Y HA 0.985 5.548 4.550 0.021 0.000 0.348 172 Y C -0.042 175.938 175.900 0.134 0.000 0.990 172 Y CA -1.165 56.945 58.100 0.017 0.000 1.033 172 Y CB 2.123 40.555 38.460 -0.048 0.000 1.259 172 Y HN 0.647 nan 8.280 nan 0.000 0.461 173 G N 1.426 110.318 108.800 0.152 0.000 2.321 173 G HA2 0.376 4.348 3.960 0.022 0.000 0.298 173 G HA3 0.376 4.348 3.960 0.022 0.000 0.298 173 G C -3.535 171.429 174.900 0.107 0.000 1.385 173 G CA -1.241 43.952 45.100 0.155 0.000 0.856 173 G HN 0.530 nan 8.290 nan 0.000 0.584 174 P HA 0.263 nan 4.420 nan 0.000 0.270 174 P C -2.507 174.813 177.300 0.035 0.000 1.223 174 P CA -0.792 62.367 63.100 0.098 0.000 0.785 174 P CB 0.059 31.829 31.700 0.117 0.000 0.923 175 P HA 0.053 nan 4.420 nan 0.000 0.272 175 P C 0.795 178.101 177.300 0.010 0.000 1.230 175 P CA 0.739 63.847 63.100 0.012 0.000 0.788 175 P CB -0.030 31.675 31.700 0.008 0.000 0.949 176 G N 0.781 109.585 108.800 0.007 0.000 2.132 176 G HA2 -0.226 3.747 3.960 0.022 0.000 0.234 176 G HA3 -0.226 3.747 3.960 0.022 0.000 0.234 176 G C 0.531 175.430 174.900 -0.002 0.000 0.989 176 G CA 0.449 45.549 45.100 -0.000 0.000 0.676 176 G HN 0.721 nan 8.290 nan 0.000 0.522 177 T N -1.981 112.572 114.554 -0.002 0.000 3.069 177 T HA 0.459 4.822 4.350 0.022 0.000 0.252 177 T C 2.003 176.710 174.700 0.011 0.000 1.053 177 T CA 1.075 63.170 62.100 -0.009 0.000 0.964 177 T CB 0.577 69.420 68.868 -0.042 0.000 1.005 177 T HN 2.085 nan 8.240 nan 0.000 0.532 178 G N 2.519 111.331 108.800 0.020 0.000 2.323 178 G HA2 -0.331 3.642 3.960 0.022 0.000 0.292 178 G HA3 -0.331 3.642 3.960 0.022 0.000 0.292 178 G C 0.754 175.694 174.900 0.067 0.000 1.040 178 G CA 0.598 45.724 45.100 0.042 0.000 0.942 178 G HN 0.557 nan 8.290 nan 0.000 0.506 179 K N -0.068 120.376 120.400 0.075 0.000 2.089 179 K HA -0.190 4.143 4.320 0.022 0.000 0.210 179 K C 2.774 179.406 176.600 0.053 0.000 1.048 179 K CA 1.684 58.035 56.287 0.107 0.000 0.926 179 K CB -0.274 32.330 32.500 0.174 0.000 0.714 179 K HN 0.454 nan 8.250 nan 0.000 0.448 180 S N 0.291 115.998 115.700 0.011 0.000 2.359 180 S HA -0.238 4.245 4.470 0.022 0.000 0.223 180 S C 1.899 176.327 174.600 -0.287 0.000 1.039 180 S CA 1.320 59.309 58.200 -0.352 0.000 1.042 180 S CB -0.400 62.729 63.200 -0.119 0.000 0.915 180 S HN 0.361 nan 8.310 nan 0.000 0.439 181 Y N 1.626 121.776 120.300 -0.250 0.000 2.128 181 Y HA -0.089 4.474 4.550 0.021 0.000 0.284 181 Y C 2.215 177.969 175.900 -0.243 0.000 1.154 181 Y CA 1.627 59.577 58.100 -0.250 0.000 1.149 181 Y CB -0.972 37.395 38.460 -0.155 0.000 0.976 181 Y HN 0.368 nan 8.280 nan 0.000 0.505 182 L N 0.357 121.521 121.223 -0.099 0.000 2.042 182 L HA -0.158 4.195 4.340 0.022 0.000 0.210 182 L C 2.383 179.161 176.870 -0.154 0.000 1.076 182 L CA 2.224 57.006 54.840 -0.098 0.000 0.749 182 L CB -1.246 40.829 42.059 0.027 0.000 0.893 182 L HN 0.198 nan 8.230 nan 0.000 0.432 183 A N -0.428 122.283 122.820 -0.183 0.000 1.883 183 A HA -0.250 4.083 4.320 0.022 0.000 0.217 183 A C 2.298 179.678 177.584 -0.340 0.000 1.186 183 A CA 2.087 54.038 52.037 -0.144 0.000 0.624 183 A CB -0.562 18.309 19.000 -0.214 0.000 0.822 183 A HN 0.555 nan 8.150 nan 0.000 0.444 184 K N -0.253 119.696 120.400 -0.751 0.000 2.147 184 K HA -0.061 4.272 4.320 0.022 0.000 0.205 184 K C 2.217 178.430 176.600 -0.645 0.000 1.049 184 K CA 1.053 56.765 56.287 -0.959 0.000 0.936 184 K CB -0.322 31.585 32.500 -0.989 0.000 0.722 184 K HN 0.457 nan 8.250 nan 0.000 0.446 185 A N 1.133 123.583 122.820 -0.615 0.000 1.930 185 A HA -0.094 4.239 4.320 0.022 0.000 0.217 185 A C 2.386 179.473 177.584 -0.828 0.000 1.175 185 A CA 1.150 52.758 52.037 -0.715 0.000 0.627 185 A CB -0.529 18.076 19.000 -0.659 0.000 0.815 185 A HN 0.055 nan 8.150 nan 0.000 0.443 186 V N -0.046 119.543 119.914 -0.542 0.000 2.261 186 V HA -0.266 3.867 4.120 0.022 0.000 0.246 186 V C 3.088 179.024 176.094 -0.263 0.000 1.047 186 V CA 1.973 64.068 62.300 -0.341 0.000 1.015 186 V CB -1.296 30.531 31.823 0.007 0.000 0.642 186 V HN 0.615 nan 8.190 nan 0.000 0.446 187 A N -0.141 122.564 122.820 -0.191 0.000 1.892 187 A HA -0.286 4.046 4.320 0.022 0.000 0.218 187 A C 2.395 179.852 177.584 -0.212 0.000 1.188 187 A CA 2.818 54.783 52.037 -0.121 0.000 0.631 187 A CB -1.175 17.809 19.000 -0.026 0.000 0.822 187 A HN 0.523 nan 8.150 nan 0.000 0.447 188 T N -0.069 114.284 114.554 -0.334 0.000 2.746 188 T HA -0.111 4.252 4.350 0.022 0.000 0.267 188 T C 1.716 176.225 174.700 -0.317 0.000 1.039 188 T CA 1.518 63.422 62.100 -0.326 0.000 1.142 188 T CB -0.208 68.421 68.868 -0.399 0.000 0.866 188 T HN 0.509 nan 8.240 nan 0.000 0.444 189 E N 0.985 120.923 120.200 -0.437 0.000 2.230 189 E HA 0.150 4.513 4.350 0.022 0.000 0.192 189 E C 2.223 178.728 176.600 -0.158 0.000 0.987 189 E CA 0.573 56.754 56.400 -0.365 0.000 0.841 189 E CB -0.177 29.124 29.700 -0.665 0.000 0.783 189 E HN 0.504 nan 8.360 nan 0.000 0.481 190 A N 1.171 123.910 122.820 -0.135 0.000 2.218 190 A HA -0.033 4.300 4.320 0.022 0.000 0.209 190 A C 0.888 178.431 177.584 -0.069 0.000 1.168 190 A CA 0.107 52.106 52.037 -0.064 0.000 0.804 190 A CB -0.241 18.740 19.000 -0.031 0.000 0.834 190 A HN 0.250 nan 8.150 nan 0.000 0.482 191 N N -0.103 118.537 118.700 -0.099 0.000 2.756 191 N HA -0.134 4.619 4.740 0.022 0.000 0.248 191 N C -0.821 174.652 175.510 -0.061 0.000 1.062 191 N CA 0.926 53.924 53.050 -0.086 0.000 0.696 191 N CB -1.141 37.303 38.487 -0.071 0.000 0.946 191 N HN 0.408 nan 8.380 nan 0.000 0.548 192 S N -0.542 115.123 115.700 -0.059 0.000 2.600 192 S HA 0.461 4.944 4.470 0.022 0.000 0.300 192 S C -0.042 174.534 174.600 -0.040 0.000 1.087 192 S CA -0.524 57.659 58.200 -0.028 0.000 0.965 192 S CB 2.062 65.263 63.200 0.002 0.000 1.089 192 S HN 0.180 nan 8.310 nan 0.000 0.496 193 T N 2.256 116.782 114.554 -0.047 0.000 2.907 193 T HA 0.304 4.667 4.350 0.022 0.000 0.298 193 T C -0.735 173.874 174.700 -0.152 0.000 1.017 193 T CA 0.165 62.165 62.100 -0.168 0.000 1.118 193 T CB -0.128 68.570 68.868 -0.285 0.000 0.948 193 T HN 0.397 nan 8.240 nan 0.000 0.531 194 F N 4.267 123.991 119.950 -0.376 0.000 2.385 194 F HA 0.565 5.105 4.527 0.022 0.000 0.360 194 F C -1.190 174.373 175.800 -0.394 0.000 1.122 194 F CA -1.562 56.278 58.000 -0.266 0.000 1.090 194 F CB 0.109 38.982 39.000 -0.212 0.000 1.150 194 F HN 0.427 nan 8.300 nan 0.000 0.472 195 F N 3.915 123.611 119.950 -0.424 0.000 2.443 195 F HA 0.598 5.137 4.527 0.020 0.000 0.335 195 F C 0.065 175.547 175.800 -0.529 0.000 1.104 195 F CA -0.463 57.321 58.000 -0.360 0.000 1.013 195 F CB 2.011 40.850 39.000 -0.268 0.000 1.136 195 F HN 0.477 nan 8.300 nan 0.000 0.470 196 S N 2.238 117.846 115.700 -0.154 0.000 2.550 196 S HA 0.854 5.337 4.470 0.022 0.000 0.270 196 S C -1.869 172.734 174.600 0.006 0.000 1.145 196 S CA -0.765 57.369 58.200 -0.111 0.000 0.852 196 S CB 1.831 64.986 63.200 -0.075 0.000 1.119 196 S HN 0.658 nan 8.310 nan 0.000 0.465 197 V N 1.336 121.261 119.914 0.017 0.000 2.932 197 V HA 0.779 4.912 4.120 0.022 0.000 0.307 197 V C -0.645 175.459 176.094 0.016 0.000 1.147 197 V CA -0.200 62.103 62.300 0.006 0.000 0.951 197 V CB 2.270 34.066 31.823 -0.044 0.000 1.031 197 V HN 1.278 nan 8.190 nan 0.000 0.426 198 S N 3.514 119.249 115.700 0.059 0.000 2.438 198 S HA 0.353 4.836 4.470 0.022 0.000 0.293 198 S C 1.093 175.723 174.600 0.051 0.000 1.141 198 S CA 0.217 58.450 58.200 0.055 0.000 1.080 198 S CB 1.528 64.787 63.200 0.099 0.000 0.978 198 S HN 0.866 nan 8.310 nan 0.000 0.479 199 S N 3.882 119.586 115.700 0.007 0.000 2.402 199 S HA -0.117 4.366 4.470 0.022 0.000 0.229 199 S C 2.259 176.881 174.600 0.037 0.000 1.021 199 S CA 1.297 59.506 58.200 0.016 0.000 0.974 199 S CB -0.490 62.700 63.200 -0.017 0.000 0.800 199 S HN 0.961 nan 8.310 nan 0.000 0.484 200 S N 2.598 118.316 115.700 0.030 0.000 2.356 200 S HA -0.205 4.278 4.470 0.022 0.000 0.223 200 S C 1.416 176.053 174.600 0.062 0.000 1.032 200 S CA 1.522 59.740 58.200 0.030 0.000 1.005 200 S CB -0.651 62.558 63.200 0.015 0.000 0.867 200 S HN 0.327 nan 8.310 nan 0.000 0.449 201 D N 1.893 122.357 120.400 0.105 0.000 2.104 201 D HA -0.050 4.602 4.640 0.022 0.000 0.194 201 D C 2.044 178.526 176.300 0.304 0.000 0.994 201 D CA 1.271 55.379 54.000 0.180 0.000 0.830 201 D CB -0.620 40.365 40.800 0.309 0.000 0.959 201 D HN 0.395 nan 8.370 nan 0.000 0.452 202 L N 0.277 121.665 121.223 0.275 0.000 2.013 202 L HA -0.178 4.175 4.340 0.022 0.000 0.212 202 L C 2.453 179.427 176.870 0.174 0.000 1.073 202 L CA 0.892 55.881 54.840 0.249 0.000 0.753 202 L CB -0.447 41.684 42.059 0.119 0.000 0.890 202 L HN 0.003 nan 8.230 nan 0.000 0.432 203 V N -0.732 119.243 119.914 0.101 0.000 2.548 203 V HA -0.174 3.959 4.120 0.022 0.000 0.249 203 V C 2.374 178.493 176.094 0.043 0.000 1.055 203 V CA 1.788 64.124 62.300 0.059 0.000 1.065 203 V CB -0.001 31.841 31.823 0.032 0.000 0.681 203 V HN 0.613 nan 8.190 nan 0.000 0.462 204 S N -0.173 115.545 115.700 0.030 0.000 2.694 204 S HA 0.030 4.513 4.470 0.022 0.000 0.225 204 S C 1.864 176.423 174.600 -0.068 0.000 1.012 204 S CA 0.520 58.710 58.200 -0.016 0.000 0.896 204 S CB -0.244 62.939 63.200 -0.029 0.000 0.838 204 S HN 0.295 nan 8.310 nan 0.000 0.604 205 K N 1.053 121.365 120.400 -0.147 0.000 2.009 205 K HA -0.019 4.314 4.320 0.022 0.000 0.210 205 K C 1.576 177.914 176.600 -0.437 0.000 1.049 205 K CA 2.006 58.053 56.287 -0.400 0.000 0.929 205 K CB -0.599 31.503 32.500 -0.663 0.000 0.714 205 K HN 0.660 nan 8.250 nan 0.000 0.440 206 W N -0.270 121.031 121.300 0.003 0.000 2.588 206 W HA 0.244 4.905 4.660 0.001 0.000 0.277 206 W C 1.423 177.942 176.519 0.001 0.000 1.221 206 W CA 0.209 57.556 57.345 0.003 0.000 1.355 206 W CB -0.131 29.332 29.460 0.005 0.000 1.083 206 W HN -0.010 nan 8.180 nan 0.000 0.581 207 M N 0.009 119.729 119.600 0.199 0.000 7.258 207 M HA -0.418 4.075 4.480 0.022 0.000 0.283 207 M C 1.888 178.250 176.300 0.103 0.000 0.478 207 M CA 2.345 57.710 55.300 0.109 0.000 1.303 207 M CB -1.975 30.657 32.600 0.054 0.000 0.487 207 M HN 0.211 nan 8.290 nan 0.000 0.442 208 G N 0.343 109.196 108.800 0.088 0.000 2.503 208 G HA2 -0.227 3.746 3.960 0.022 0.000 0.221 208 G HA3 -0.227 3.746 3.960 0.022 0.000 0.221 208 G C 1.021 175.965 174.900 0.074 0.000 1.131 208 G CA 1.625 46.767 45.100 0.070 0.000 0.756 208 G HN 0.823 nan 8.290 nan 0.000 0.572 209 E N 0.056 120.323 120.200 0.111 0.000 2.501 209 E HA 0.263 4.626 4.350 0.022 0.000 0.200 209 E C 1.765 178.397 176.600 0.052 0.000 1.016 209 E CA 0.111 56.560 56.400 0.082 0.000 0.921 209 E CB 0.338 30.105 29.700 0.112 0.000 1.034 209 E HN 0.245 nan 8.360 nan 0.000 0.468 210 S N 1.694 117.438 115.700 0.074 0.000 2.383 210 S HA -0.135 4.348 4.470 0.022 0.000 0.227 210 S C 1.758 176.365 174.600 0.012 0.000 1.026 210 S CA 0.964 59.194 58.200 0.049 0.000 0.981 210 S CB -0.020 63.229 63.200 0.081 0.000 0.818 210 S HN 0.331 nan 8.310 nan 0.000 0.472 211 E N 0.785 120.992 120.200 0.011 0.000 2.038 211 E HA -0.210 4.153 4.350 0.022 0.000 0.195 211 E C 2.139 178.729 176.600 -0.016 0.000 1.000 211 E CA 1.107 57.504 56.400 -0.006 0.000 0.803 211 E CB -0.109 29.587 29.700 -0.007 0.000 0.750 211 E HN 0.083 nan 8.360 nan 0.000 0.448 212 K N 1.155 121.545 120.400 -0.016 0.000 2.044 212 K HA -0.161 4.172 4.320 0.022 0.000 0.210 212 K C 1.995 178.567 176.600 -0.046 0.000 1.049 212 K CA 1.282 57.552 56.287 -0.028 0.000 0.927 212 K CB -0.606 31.880 32.500 -0.024 0.000 0.713 212 K HN 0.092 nan 8.250 nan 0.000 0.443 213 L N -0.440 120.744 121.223 -0.065 0.000 2.017 213 L HA -0.184 4.169 4.340 0.022 0.000 0.208 213 L C 2.291 179.128 176.870 -0.055 0.000 1.073 213 L CA 1.133 55.908 54.840 -0.108 0.000 0.745 213 L CB -0.523 41.422 42.059 -0.190 0.000 0.894 213 L HN -0.036 nan 8.230 nan 0.000 0.432 214 V N -0.342 119.569 119.914 -0.005 0.000 2.407 214 V HA -0.289 3.844 4.120 0.022 0.000 0.248 214 V C 2.552 178.725 176.094 0.132 0.000 1.055 214 V CA 1.603 63.952 62.300 0.082 0.000 1.049 214 V CB -0.570 31.294 31.823 0.068 0.000 0.662 214 V HN 0.391 nan 8.190 nan 0.000 0.455 215 K N -0.192 120.228 120.400 0.035 0.000 1.978 215 K HA -0.238 4.095 4.320 0.022 0.000 0.214 215 K C 2.346 178.959 176.600 0.021 0.000 1.049 215 K CA 2.000 58.299 56.287 0.021 0.000 0.939 215 K CB -0.268 32.220 32.500 -0.020 0.000 0.721 215 K HN 0.512 nan 8.250 nan 0.000 0.441 216 Q N 0.573 120.356 119.800 -0.029 0.000 2.152 216 Q HA -0.212 4.141 4.340 0.022 0.000 0.206 216 Q C 2.169 178.097 176.000 -0.119 0.000 0.985 216 Q CA 1.390 57.150 55.803 -0.070 0.000 0.863 216 Q CB -0.200 28.485 28.738 -0.087 0.000 0.904 216 Q HN 0.209 nan 8.270 nan 0.000 0.422 217 L N -0.254 120.903 121.223 -0.111 0.000 1.989 217 L HA -0.178 4.175 4.340 0.022 0.000 0.211 217 L C 1.880 178.537 176.870 -0.355 0.000 1.071 217 L CA 1.786 56.482 54.840 -0.239 0.000 0.749 217 L CB -0.481 41.463 42.059 -0.192 0.000 0.890 217 L HN 0.087 nan 8.230 nan 0.000 0.431 218 F N -0.164 119.662 119.950 -0.207 0.000 2.216 218 F HA -0.124 4.415 4.527 0.019 0.000 0.300 218 F C 2.452 178.125 175.800 -0.211 0.000 1.085 218 F CA 1.204 59.088 58.000 -0.193 0.000 1.326 218 F CB -1.003 37.917 39.000 -0.133 0.000 1.027 218 F HN 0.227 nan 8.300 nan 0.000 0.497 219 A N -0.131 122.663 122.820 -0.042 0.000 1.873 219 A HA -0.188 4.145 4.320 0.022 0.000 0.215 219 A C 2.219 179.695 177.584 -0.180 0.000 1.186 219 A CA 1.603 53.590 52.037 -0.083 0.000 0.616 219 A CB -0.725 18.238 19.000 -0.062 0.000 0.823 219 A HN 0.317 nan 8.150 nan 0.000 0.442 220 M N -0.320 119.094 119.600 -0.309 0.000 2.080 220 M HA -0.189 4.304 4.480 0.022 0.000 0.260 220 M C 2.519 178.453 176.300 -0.610 0.000 1.068 220 M CA 1.681 56.710 55.300 -0.452 0.000 1.109 220 M CB -0.443 31.764 32.600 -0.656 0.000 1.342 220 M HN 0.469 nan 8.290 nan 0.000 0.405 221 A N 0.158 122.483 122.820 -0.825 0.000 1.933 221 A HA -0.177 4.156 4.320 0.022 0.000 0.218 221 A C 2.121 179.594 177.584 -0.185 0.000 1.175 221 A CA 1.766 53.460 52.037 -0.572 0.000 0.628 221 A CB -0.611 18.082 19.000 -0.512 0.000 0.814 221 A HN 0.407 nan 8.150 nan 0.000 0.444 222 R N -0.412 120.001 120.500 -0.144 0.000 2.081 222 R HA -0.097 4.256 4.340 0.022 0.000 0.235 222 R C 1.833 178.111 176.300 -0.036 0.000 1.131 222 R CA 1.431 57.499 56.100 -0.054 0.000 0.960 222 R CB -0.186 30.096 30.300 -0.029 0.000 0.856 222 R HN 0.414 nan 8.270 nan 0.000 0.436 223 E N 0.130 120.298 120.200 -0.054 0.000 2.409 223 E HA -0.078 4.285 4.350 0.022 0.000 0.198 223 E C 0.245 176.855 176.600 0.017 0.000 1.024 223 E CA 0.804 57.191 56.400 -0.020 0.000 0.861 223 E CB -0.024 29.660 29.700 -0.028 0.000 0.788 223 E HN 0.369 nan 8.360 nan 0.000 0.521 224 N N 0.839 119.564 118.700 0.041 0.000 2.433 224 N HA 0.064 4.817 4.740 0.022 0.000 0.270 224 N C -0.611 174.962 175.510 0.106 0.000 1.354 224 N CA -0.077 53.042 53.050 0.115 0.000 0.889 224 N CB 0.942 39.597 38.487 0.281 0.000 1.285 224 N HN 0.015 nan 8.380 nan 0.000 0.503 225 K N 2.133 122.567 120.400 0.057 0.000 2.485 225 K HA 0.121 4.454 4.320 0.022 0.000 0.277 225 K C -2.028 174.592 176.600 0.033 0.000 0.990 225 K CA -0.716 55.597 56.287 0.044 0.000 0.994 225 K CB 0.064 32.578 32.500 0.024 0.000 0.906 225 K HN 0.078 nan 8.250 nan 0.000 0.488 226 P HA 0.047 nan 4.420 nan 0.000 0.276 226 P C -1.006 176.323 177.300 0.049 0.000 1.230 226 P CA -0.359 62.755 63.100 0.024 0.000 0.776 226 P CB 1.259 32.961 31.700 0.004 0.000 0.888 227 S N 1.896 117.638 115.700 0.070 0.000 2.607 227 S HA 0.740 5.223 4.470 0.022 0.000 0.273 227 S C -0.930 173.733 174.600 0.104 0.000 1.148 227 S CA -0.834 57.441 58.200 0.125 0.000 0.833 227 S CB 1.174 64.542 63.200 0.280 0.000 1.130 227 S HN 0.307 nan 8.310 nan 0.000 0.470 228 I N 1.210 121.855 120.570 0.125 0.000 2.466 228 I HA 0.456 4.639 4.170 0.022 0.000 0.289 228 I C -1.092 175.035 176.117 0.017 0.000 1.026 228 I CA -0.819 60.531 61.300 0.083 0.000 1.078 228 I CB 1.823 39.903 38.000 0.134 0.000 1.249 228 I HN 0.627 nan 8.210 nan 0.000 0.429 229 I N 6.022 126.562 120.570 -0.051 0.000 2.331 229 I HA 0.248 4.431 4.170 0.022 0.000 0.292 229 I C -0.837 175.245 176.117 -0.058 0.000 0.998 229 I CA -0.388 60.819 61.300 -0.155 0.000 1.267 229 I CB 0.998 38.759 38.000 -0.398 0.000 1.386 229 I HN 0.376 nan 8.210 nan 0.000 0.476 230 F N 8.283 128.041 119.950 -0.319 0.000 2.402 230 F HA 0.575 5.114 4.527 0.021 0.000 0.355 230 F C -0.531 175.207 175.800 -0.104 0.000 1.123 230 F CA -0.684 57.200 58.000 -0.193 0.000 1.021 230 F CB 0.723 39.539 39.000 -0.307 0.000 1.160 230 F HN 0.194 nan 8.300 nan 0.000 0.451 231 I N 5.706 125.967 120.570 -0.515 0.000 2.328 231 I HA 0.219 4.402 4.170 0.022 0.000 0.287 231 I C -0.570 175.136 176.117 -0.685 0.000 1.012 231 I CA -0.680 60.373 61.300 -0.412 0.000 1.195 231 I CB 0.979 38.908 38.000 -0.118 0.000 1.350 231 I HN 0.437 nan 8.210 nan 0.000 0.464 232 D N 6.049 126.100 120.400 -0.582 0.000 2.255 232 D HA 0.197 4.850 4.640 0.022 0.000 0.249 232 D C -0.093 176.077 176.300 -0.216 0.000 1.078 232 D CA 0.327 54.054 54.000 -0.455 0.000 0.896 232 D CB 0.884 41.603 40.800 -0.135 0.000 1.194 232 D HN 0.531 nan 8.370 nan 0.000 0.429 233 Q N 0.642 120.335 119.800 -0.178 0.000 2.464 233 Q HA -0.171 4.182 4.340 0.022 0.000 0.304 233 Q C 1.121 177.046 176.000 -0.124 0.000 1.401 233 Q CA 0.494 56.221 55.803 -0.126 0.000 0.806 233 Q CB -2.426 26.267 28.738 -0.075 0.000 1.134 233 Q HN 0.381 nan 8.270 nan 0.000 0.411 234 V N -1.891 117.932 119.914 -0.153 0.000 2.568 234 V HA -0.309 3.824 4.120 0.022 0.000 0.253 234 V C 2.165 178.207 176.094 -0.087 0.000 1.072 234 V CA 2.055 64.295 62.300 -0.101 0.000 1.084 234 V CB -0.620 31.145 31.823 -0.097 0.000 0.676 234 V HN 0.650 nan 8.190 nan 0.000 0.469 235 D N 2.626 122.946 120.400 -0.134 0.000 2.149 235 D HA -0.202 4.451 4.640 0.022 0.000 0.198 235 D C 1.925 178.173 176.300 -0.087 0.000 0.990 235 D CA 1.768 55.688 54.000 -0.133 0.000 0.839 235 D CB -0.256 40.422 40.800 -0.202 0.000 0.948 235 D HN 0.614 nan 8.370 nan 0.000 0.460 236 A N 0.420 123.195 122.820 -0.076 0.000 2.248 236 A HA 0.067 4.400 4.320 0.022 0.000 0.210 236 A C 2.374 179.944 177.584 -0.024 0.000 1.174 236 A CA 0.126 52.135 52.037 -0.047 0.000 0.750 236 A CB -0.708 18.268 19.000 -0.040 0.000 0.780 236 A HN 0.250 nan 8.150 nan 0.000 0.478 237 L N -1.303 119.907 121.223 -0.023 0.000 2.095 237 L HA -0.029 4.324 4.340 0.022 0.000 0.204 237 L C 2.134 179.000 176.870 -0.006 0.000 1.080 237 L CA 1.323 56.159 54.840 -0.005 0.000 0.759 237 L CB -0.606 41.455 42.059 0.005 0.000 0.914 237 L HN 0.507 nan 8.230 nan 0.000 0.439 238 T N -0.895 113.650 114.554 -0.015 0.000 2.900 238 T HA 0.316 4.679 4.350 0.022 0.000 0.326 238 T C 0.514 175.207 174.700 -0.012 0.000 1.145 238 T CA -0.062 62.031 62.100 -0.012 0.000 0.963 238 T CB 0.851 69.711 68.868 -0.014 0.000 1.512 238 T HN 0.235 nan 8.240 nan 0.000 0.552 239 G N 0.678 109.474 108.800 -0.008 0.000 2.527 239 G HA2 0.411 4.384 3.960 0.022 0.000 0.248 239 G HA3 0.411 4.384 3.960 0.022 0.000 0.248 239 G C 0.327 175.225 174.900 -0.003 0.000 1.231 239 G CA -0.313 44.785 45.100 -0.003 0.000 0.838 239 G HN 0.815 nan 8.290 nan 0.000 0.570 248 A N 0.835 123.658 122.820 0.005 0.000 1.872 248 A HA -0.002 4.331 4.320 0.022 0.000 0.214 248 A C 2.204 179.795 177.584 0.011 0.000 1.187 248 A CA 2.233 54.275 52.037 0.008 0.000 0.614 248 A CB -0.681 18.326 19.000 0.010 0.000 0.826 248 A HN 0.477 nan 8.150 nan 0.000 0.442 249 S N -0.951 114.755 115.700 0.010 0.000 2.558 249 S HA 0.010 4.493 4.470 0.022 0.000 0.217 249 S C 1.759 176.362 174.600 0.005 0.000 0.975 249 S CA 0.648 58.855 58.200 0.012 0.000 0.912 249 S CB -0.348 62.860 63.200 0.014 0.000 0.776 249 S HN 0.554 nan 8.310 nan 0.000 0.526 250 R N 1.420 121.921 120.500 0.002 0.000 2.159 250 R HA -0.027 4.326 4.340 0.022 0.000 0.237 250 R C 2.381 178.676 176.300 -0.007 0.000 1.131 250 R CA 1.248 57.346 56.100 -0.003 0.000 0.982 250 R CB -0.177 30.121 30.300 -0.003 0.000 0.868 250 R HN 0.448 nan 8.270 nan 0.000 0.453 251 R N 0.001 120.498 120.500 -0.005 0.000 2.075 251 R HA -0.079 4.274 4.340 0.022 0.000 0.232 251 R C 2.320 178.613 176.300 -0.012 0.000 1.126 251 R CA 1.707 57.801 56.100 -0.009 0.000 0.963 251 R CB -0.304 29.994 30.300 -0.003 0.000 0.858 251 R HN 0.282 nan 8.270 nan 0.000 0.435 252 I N 0.957 121.526 120.570 -0.002 0.000 2.142 252 I HA -0.312 3.871 4.170 0.022 0.000 0.240 252 I C 2.610 178.721 176.117 -0.010 0.000 1.078 252 I CA 1.320 62.620 61.300 0.000 0.000 1.343 252 I CB -0.421 37.589 38.000 0.017 0.000 1.046 252 I HN 0.133 nan 8.210 nan 0.000 0.405 253 K N 0.789 121.184 120.400 -0.008 0.000 2.077 253 K HA -0.254 4.079 4.320 0.022 0.000 0.213 253 K C 2.061 178.641 176.600 -0.033 0.000 1.051 253 K CA 2.520 58.799 56.287 -0.014 0.000 0.929 253 K CB -0.202 32.292 32.500 -0.010 0.000 0.715 253 K HN 0.298 nan 8.250 nan 0.000 0.451 254 T N 0.282 114.815 114.554 -0.035 0.000 2.777 254 T HA -0.129 4.234 4.350 0.022 0.000 0.266 254 T C 1.648 176.304 174.700 -0.074 0.000 1.040 254 T CA 1.576 63.647 62.100 -0.048 0.000 1.141 254 T CB -0.200 68.645 68.868 -0.038 0.000 0.868 254 T HN 0.380 nan 8.240 nan 0.000 0.444 255 E N 1.066 121.223 120.200 -0.073 0.000 2.072 255 E HA -0.045 4.318 4.350 0.022 0.000 0.191 255 E C 1.995 178.493 176.600 -0.171 0.000 0.985 255 E CA 0.576 56.912 56.400 -0.106 0.000 0.801 255 E CB -0.575 29.080 29.700 -0.075 0.000 0.750 255 E HN 0.286 nan 8.360 nan 0.000 0.452 256 L N 0.266 121.411 121.223 -0.129 0.000 2.013 256 L HA -0.172 4.181 4.340 0.022 0.000 0.212 256 L C 2.179 178.910 176.870 -0.232 0.000 1.073 256 L CA 1.776 56.519 54.840 -0.161 0.000 0.753 256 L CB -0.564 41.473 42.059 -0.037 0.000 0.890 256 L HN 0.281 nan 8.230 nan 0.000 0.432 257 L N -1.965 119.163 121.223 -0.158 0.000 2.017 257 L HA -0.220 4.133 4.340 0.022 0.000 0.208 257 L C 2.440 179.197 176.870 -0.188 0.000 1.073 257 L CA 1.105 55.853 54.840 -0.153 0.000 0.745 257 L CB -0.665 41.335 42.059 -0.099 0.000 0.894 257 L HN 0.108 nan 8.230 nan 0.000 0.432 258 V N -0.596 119.207 119.914 -0.186 0.000 2.332 258 V HA -0.298 3.835 4.120 0.022 0.000 0.248 258 V C 2.592 178.520 176.094 -0.276 0.000 1.055 258 V CA 1.586 63.773 62.300 -0.188 0.000 1.038 258 V CB -0.486 31.245 31.823 -0.153 0.000 0.651 258 V HN 0.494 nan 8.190 nan 0.000 0.450 259 Q N -0.997 118.533 119.800 -0.450 0.000 2.119 259 Q HA -0.045 4.308 4.340 0.022 0.000 0.201 259 Q C 2.109 177.723 176.000 -0.644 0.000 0.972 259 Q CA 1.427 56.771 55.803 -0.765 0.000 0.847 259 Q CB -0.304 27.443 28.738 -1.651 0.000 0.903 259 Q HN 0.592 nan 8.270 nan 0.000 0.433 260 M N 0.425 119.746 119.600 -0.464 0.000 2.562 260 M HA -0.041 4.452 4.480 0.022 0.000 0.257 260 M C 0.846 177.051 176.300 -0.158 0.000 1.099 260 M CA 0.389 55.549 55.300 -0.233 0.000 1.099 260 M CB -0.039 32.431 32.600 -0.218 0.000 1.427 260 M HN 0.037 nan 8.290 nan 0.000 0.489 261 N N 0.682 119.282 118.700 -0.167 0.000 2.550 261 N HA -0.017 4.736 4.740 0.022 0.000 0.186 261 N C 1.644 177.097 175.510 -0.095 0.000 1.110 261 N CA 0.691 53.673 53.050 -0.113 0.000 0.912 261 N CB -0.370 38.053 38.487 -0.106 0.000 0.968 261 N HN 0.398 nan 8.380 nan 0.000 0.448 262 G N 0.207 108.937 108.800 -0.117 0.000 2.625 262 G HA2 -0.103 3.870 3.960 0.022 0.000 0.214 262 G HA3 -0.103 3.870 3.960 0.022 0.000 0.214 262 G C 1.566 176.455 174.900 -0.019 0.000 1.132 262 G CA 0.292 45.350 45.100 -0.069 0.000 0.782 262 G HN 0.162 nan 8.290 nan 0.000 0.538 263 V N 1.368 121.272 119.914 -0.017 0.000 2.252 263 V HA -0.116 4.017 4.120 0.022 0.000 0.249 263 V C 2.675 178.765 176.094 -0.008 0.000 1.056 263 V CA 1.879 64.176 62.300 -0.005 0.000 1.022 263 V CB -1.030 30.788 31.823 -0.009 0.000 0.641 263 V HN 0.388 nan 8.190 nan 0.000 0.445 264 G N -0.955 107.833 108.800 -0.019 0.000 3.424 264 G HA2 0.037 4.010 3.960 0.022 0.000 0.263 264 G HA3 0.037 4.010 3.960 0.022 0.000 0.263 264 G C 0.861 175.747 174.900 -0.022 0.000 1.310 264 G CA 0.077 45.167 45.100 -0.017 0.000 1.089 264 G HN 0.574 nan 8.290 nan 0.000 0.534 265 N N -0.410 118.278 118.700 -0.021 0.000 2.143 265 N HA -0.034 4.719 4.740 0.022 0.000 0.190 265 N C 0.984 176.488 175.510 -0.009 0.000 1.058 265 N CA 0.992 54.030 53.050 -0.020 0.000 0.860 265 N CB 0.347 38.823 38.487 -0.018 0.000 1.044 265 N HN 0.117 nan 8.380 nan 0.000 0.445 266 D N -1.940 118.459 120.400 -0.003 0.000 3.013 266 D HA 0.171 4.824 4.640 0.022 0.000 0.235 266 D C 1.051 177.356 176.300 0.008 0.000 1.540 266 D CA 1.042 55.044 54.000 0.004 0.000 1.303 266 D CB 0.242 41.045 40.800 0.006 0.000 0.980 266 D HN 0.309 nan 8.370 nan 0.000 0.250 267 S N -1.790 113.917 115.700 0.011 0.000 3.299 267 S HA -0.013 4.470 4.470 0.022 0.000 0.213 267 S C 0.100 174.708 174.600 0.012 0.000 0.997 267 S CA -0.427 57.780 58.200 0.011 0.000 1.189 267 S CB 0.212 63.417 63.200 0.008 0.000 1.106 267 S HN 0.236 nan 8.310 nan 0.000 0.403 268 Q N 2.412 122.218 119.800 0.011 0.000 2.180 268 Q HA 0.737 5.090 4.340 0.022 0.000 0.241 268 Q C 1.036 177.034 176.000 -0.002 0.000 0.970 268 Q CA 0.218 56.026 55.803 0.008 0.000 0.919 268 Q CB 0.891 29.637 28.738 0.014 0.000 1.222 268 Q HN 1.286 nan 8.270 nan 0.000 0.482 269 G N 0.121 108.917 108.800 -0.007 0.000 3.405 269 G HA2 -0.200 3.773 3.960 0.022 0.000 0.246 269 G HA3 -0.200 3.773 3.960 0.022 0.000 0.246 269 G C -0.320 174.586 174.900 0.009 0.000 1.852 269 G CA 0.229 45.331 45.100 0.004 0.000 1.510 269 G HN 1.492 nan 8.290 nan 0.000 0.570 270 V N 0.539 120.461 119.914 0.013 0.000 2.483 270 V HA 0.902 5.035 4.120 0.022 0.000 0.295 270 V C -0.270 175.837 176.094 0.022 0.000 1.035 270 V CA -0.382 61.926 62.300 0.014 0.000 0.896 270 V CB 1.495 33.312 31.823 -0.010 0.000 0.986 270 V HN 1.626 nan 8.190 nan 0.000 0.447 271 L N 6.250 127.489 121.223 0.027 0.000 2.365 271 L HA 0.820 5.173 4.340 0.022 0.000 0.273 271 L C -0.708 176.197 176.870 0.059 0.000 1.000 271 L CA -0.255 54.615 54.840 0.050 0.000 0.819 271 L CB 2.154 44.250 42.059 0.061 0.000 1.284 271 L HN 0.629 nan 8.230 nan 0.000 0.418 272 V N 6.167 126.133 119.914 0.085 0.000 2.394 272 V HA 0.443 4.576 4.120 0.022 0.000 0.282 272 V C -0.071 176.178 176.094 0.258 0.000 1.031 272 V CA -0.415 61.954 62.300 0.115 0.000 0.881 272 V CB 1.211 33.092 31.823 0.096 0.000 0.982 272 V HN 0.625 nan 8.190 nan 0.000 0.451 273 L N 4.811 126.201 121.223 0.278 0.000 2.316 273 L HA 0.684 5.037 4.340 0.022 0.000 0.280 273 L C 0.744 177.746 176.870 0.220 0.000 1.006 273 L CA -0.269 54.772 54.840 0.335 0.000 0.836 273 L CB 1.613 43.907 42.059 0.391 0.000 1.221 273 L HN 0.771 nan 8.230 nan 0.000 0.418 274 G N 2.168 111.036 108.800 0.115 0.000 2.400 274 G HA2 0.693 4.666 3.960 0.022 0.000 0.301 274 G HA3 0.693 4.666 3.960 0.022 0.000 0.301 274 G C -0.843 173.876 174.900 -0.302 0.000 1.154 274 G CA -0.301 44.636 45.100 -0.273 0.000 0.852 274 G HN 0.672 nan 8.290 nan 0.000 0.511 275 A N 0.762 123.373 122.820 -0.348 0.000 2.356 275 A HA 0.827 5.160 4.320 0.022 0.000 0.310 275 A C -0.275 177.197 177.584 -0.186 0.000 1.075 275 A CA -0.582 51.348 52.037 -0.179 0.000 0.746 275 A CB 2.134 21.095 19.000 -0.065 0.000 1.221 275 A HN 0.956 nan 8.150 nan 0.000 0.443 276 T N 0.688 115.160 114.554 -0.137 0.000 2.933 276 T HA 0.379 4.742 4.350 0.022 0.000 0.305 276 T C 0.095 174.709 174.700 -0.144 0.000 1.092 276 T CA -0.607 61.387 62.100 -0.177 0.000 1.008 276 T CB 0.948 69.653 68.868 -0.272 0.000 1.102 276 T HN 0.526 nan 8.240 nan 0.000 0.469 277 N N 2.512 121.105 118.700 -0.177 0.000 2.395 277 N HA 0.189 4.942 4.740 0.022 0.000 0.175 277 N C 0.455 175.730 175.510 -0.393 0.000 1.029 277 N CA 0.699 53.643 53.050 -0.176 0.000 0.897 277 N CB 0.222 38.640 38.487 -0.115 0.000 0.991 277 N HN 0.648 nan 8.380 nan 0.000 0.441 278 I N 1.384 121.596 120.570 -0.598 0.000 2.859 278 I HA 0.238 4.421 4.170 0.022 0.000 0.296 278 I C -1.786 173.665 176.117 -1.111 0.000 1.300 278 I CA -1.524 59.069 61.300 -1.179 0.000 1.020 278 I CB 1.596 39.090 38.000 -0.843 0.000 1.823 278 I HN -0.228 nan 8.210 nan 0.000 0.599 279 P HA -0.171 nan 4.420 nan 0.000 0.219 279 P C 1.365 178.248 177.300 -0.694 0.000 1.146 279 P CA 1.508 64.000 63.100 -1.013 0.000 0.808 279 P CB -0.112 30.464 31.700 -1.873 0.000 0.779 280 W N 0.461 121.587 121.300 -0.291 0.000 2.468 280 W HA 0.038 4.712 4.660 0.023 0.000 0.262 280 W C 1.491 177.997 176.519 -0.023 0.000 1.241 280 W CA 0.342 57.681 57.345 -0.010 0.000 1.232 280 W CB -1.786 27.724 29.460 0.083 0.000 1.124 280 W HN -0.013 nan 8.180 nan 0.000 0.597 281 Q N 0.650 120.276 119.800 -0.289 0.000 2.222 281 Q HA 0.164 4.517 4.340 0.022 0.000 0.206 281 Q C -0.309 175.602 176.000 -0.149 0.000 0.877 281 Q CA -0.473 55.234 55.803 -0.159 0.000 0.958 281 Q CB 0.133 28.750 28.738 -0.202 0.000 1.075 281 Q HN 0.218 nan 8.270 nan 0.000 0.483 282 L N 1.102 122.225 121.223 -0.166 0.000 2.264 282 L HA 0.277 4.630 4.340 0.022 0.000 0.289 282 L C -0.513 176.312 176.870 -0.075 0.000 1.044 282 L CA -0.464 54.295 54.840 -0.135 0.000 0.807 282 L CB 0.988 42.935 42.059 -0.186 0.000 1.192 282 L HN -0.062 nan 8.230 nan 0.000 0.425 283 D N 2.448 122.821 120.400 -0.045 0.000 2.772 283 D HA -0.113 4.540 4.640 0.022 0.000 0.227 283 D C 1.236 177.518 176.300 -0.030 0.000 1.114 283 D CA 1.194 55.180 54.000 -0.024 0.000 0.832 283 D CB 1.003 41.797 40.800 -0.009 0.000 1.154 283 D HN 0.749 nan 8.370 nan 0.000 0.514 284 S N 3.146 118.821 115.700 -0.043 0.000 2.400 284 S HA -0.260 4.223 4.470 0.022 0.000 0.232 284 S C 2.047 176.630 174.600 -0.028 0.000 1.025 284 S CA 0.755 58.914 58.200 -0.068 0.000 0.993 284 S CB -0.391 62.778 63.200 -0.052 0.000 0.808 284 S HN 0.582 nan 8.310 nan 0.000 0.478 285 A N 1.992 124.805 122.820 -0.011 0.000 1.898 285 A HA 0.100 4.433 4.320 0.022 0.000 0.216 285 A C 2.213 179.800 177.584 0.004 0.000 1.181 285 A CA 1.372 53.405 52.037 -0.006 0.000 0.620 285 A CB -0.744 18.250 19.000 -0.011 0.000 0.819 285 A HN 0.549 nan 8.150 nan 0.000 0.442 286 I N -0.999 119.586 120.570 0.025 0.000 2.202 286 I HA -0.238 3.944 4.170 0.022 0.000 0.242 286 I C 2.652 178.876 176.117 0.178 0.000 1.091 286 I CA 1.567 62.914 61.300 0.078 0.000 1.368 286 I CB -0.374 37.694 38.000 0.113 0.000 1.058 286 I HN 0.392 nan 8.210 nan 0.000 0.410 287 R N 1.335 121.915 120.500 0.134 0.000 2.134 287 R HA -0.264 4.088 4.340 0.022 0.000 0.248 287 R C 2.416 178.807 176.300 0.151 0.000 1.143 287 R CA 1.996 58.181 56.100 0.141 0.000 0.957 287 R CB -0.326 29.942 30.300 -0.054 0.000 0.867 287 R HN 0.220 nan 8.270 nan 0.000 0.441 288 R N -0.319 120.219 120.500 0.062 0.000 2.189 288 R HA -0.003 4.349 4.340 0.022 0.000 0.223 288 R C 1.884 178.204 176.300 0.033 0.000 1.092 288 R CA 0.855 56.984 56.100 0.048 0.000 0.989 288 R CB 0.102 30.415 30.300 0.022 0.000 0.876 288 R HN 0.178 nan 8.270 nan 0.000 0.457 289 R N -0.671 119.819 120.500 -0.017 0.000 2.276 289 R HA -0.013 4.340 4.340 0.022 0.000 0.203 289 R C -0.052 176.106 176.300 -0.237 0.000 1.017 289 R CA 0.548 56.553 56.100 -0.159 0.000 1.010 289 R CB 0.101 30.232 30.300 -0.283 0.000 0.900 289 R HN 0.078 nan 8.270 nan 0.000 0.469 290 F N 2.132 122.109 119.950 0.044 0.000 2.509 290 F HA 0.131 4.671 4.527 0.021 0.000 0.344 290 F C 1.371 177.220 175.800 0.081 0.000 1.197 290 F CA -0.807 57.235 58.000 0.070 0.000 1.294 290 F CB 0.174 39.224 39.000 0.082 0.000 1.643 290 F HN 0.045 nan 8.300 nan 0.000 0.596 291 E N 0.332 120.634 120.200 0.171 0.000 2.072 291 E HA -0.297 4.066 4.350 0.022 0.000 0.218 291 E C 1.013 177.725 176.600 0.185 0.000 1.051 291 E CA 1.115 57.603 56.400 0.147 0.000 0.880 291 E CB -0.223 29.542 29.700 0.107 0.000 0.783 291 E HN 0.237 nan 8.360 nan 0.000 0.473 292 R N 1.312 121.936 120.500 0.207 0.000 2.357 292 R HA 0.277 4.630 4.340 0.022 0.000 0.296 292 R C -1.066 175.391 176.300 0.263 0.000 1.052 292 R CA -0.153 56.072 56.100 0.209 0.000 0.988 292 R CB 0.829 31.238 30.300 0.183 0.000 1.025 292 R HN 0.022 nan 8.270 nan 0.000 0.469 293 R N 3.873 124.540 120.500 0.278 0.000 2.561 293 R HA 0.531 4.884 4.340 0.022 0.000 0.297 293 R C -0.872 175.701 176.300 0.455 0.000 0.969 293 R CA -0.325 56.015 56.100 0.400 0.000 0.879 293 R CB 1.567 32.115 30.300 0.414 0.000 1.178 293 R HN 0.548 nan 8.270 nan 0.000 0.445 294 I N 2.661 123.477 120.570 0.410 0.000 2.478 294 I HA 0.245 4.427 4.170 0.022 0.000 0.287 294 I C -1.035 174.976 176.117 -0.177 0.000 1.042 294 I CA -1.142 60.264 61.300 0.176 0.000 1.067 294 I CB 1.569 39.636 38.000 0.113 0.000 1.233 294 I HN 0.523 nan 8.210 nan 0.000 0.431 295 Y N 7.622 127.604 120.300 -0.529 0.000 2.402 295 Y HA 0.343 4.906 4.550 0.021 0.000 0.333 295 Y C -0.337 175.356 175.900 -0.345 0.000 1.076 295 Y CA -0.544 57.055 58.100 -0.835 0.000 1.299 295 Y CB 0.560 38.732 38.460 -0.479 0.000 1.197 295 Y HN 0.276 nan 8.280 nan 0.000 0.517 296 I N 9.894 130.023 120.570 -0.736 0.000 2.347 296 I HA 0.245 4.428 4.170 0.022 0.000 0.283 296 I C -2.312 173.304 176.117 -0.836 0.000 1.058 296 I CA -3.068 57.893 61.300 -0.564 0.000 1.202 296 I CB 0.323 38.167 38.000 -0.259 0.000 1.386 296 I HN 0.480 nan 8.210 nan 0.000 0.475 297 P HA 0.209 nan 4.420 nan 0.000 0.274 297 P C -0.012 177.147 177.300 -0.236 0.000 1.246 297 P CA -0.533 62.188 63.100 -0.633 0.000 0.795 297 P CB 1.241 32.768 31.700 -0.288 0.000 1.006 298 L N 2.357 123.530 121.223 -0.084 0.000 2.483 298 L HA 0.133 4.486 4.340 0.022 0.000 0.276 298 L C -1.427 175.447 176.870 0.007 0.000 1.213 298 L CA -1.475 53.362 54.840 -0.005 0.000 0.843 298 L CB -0.675 41.417 42.059 0.055 0.000 1.107 298 L HN 0.326 nan 8.230 nan 0.000 0.487 299 P HA 0.060 nan 4.420 nan 0.000 0.268 299 P C -1.330 176.002 177.300 0.052 0.000 1.205 299 P CA -0.436 62.683 63.100 0.032 0.000 0.771 299 P CB 0.578 32.305 31.700 0.045 0.000 0.858 300 D N 1.993 122.419 120.400 0.043 0.000 2.437 300 D HA 0.040 4.693 4.640 0.022 0.000 0.259 300 D C 1.391 177.720 176.300 0.050 0.000 1.118 300 D CA -0.800 53.229 54.000 0.048 0.000 1.017 300 D CB 0.036 40.858 40.800 0.037 0.000 1.120 300 D HN 0.136 nan 8.370 nan 0.000 0.541 301 L N 1.029 122.278 121.223 0.044 0.000 2.040 301 L HA -0.311 4.042 4.340 0.022 0.000 0.228 301 L C 2.178 179.071 176.870 0.038 0.000 1.092 301 L CA 3.436 58.299 54.840 0.038 0.000 0.805 301 L CB -1.358 40.715 42.059 0.023 0.000 0.905 301 L HN 0.612 nan 8.230 nan 0.000 0.443 302 A N -0.945 121.891 122.820 0.027 0.000 1.883 302 A HA -0.116 4.217 4.320 0.022 0.000 0.217 302 A C 2.435 180.036 177.584 0.029 0.000 1.186 302 A CA 2.532 54.582 52.037 0.021 0.000 0.624 302 A CB -1.346 17.661 19.000 0.011 0.000 0.822 302 A HN 0.730 nan 8.150 nan 0.000 0.444 303 A N -0.483 122.356 122.820 0.033 0.000 1.902 303 A HA -0.152 4.181 4.320 0.022 0.000 0.217 303 A C 2.249 179.869 177.584 0.060 0.000 1.181 303 A CA 1.514 53.572 52.037 0.035 0.000 0.623 303 A CB -0.473 18.544 19.000 0.028 0.000 0.818 303 A HN 0.540 nan 8.150 nan 0.000 0.443 304 R N -0.872 119.681 120.500 0.089 0.000 2.096 304 R HA -0.091 4.262 4.340 0.022 0.000 0.235 304 R C 2.254 178.702 176.300 0.246 0.000 1.127 304 R CA 1.785 57.981 56.100 0.160 0.000 0.968 304 R CB -0.661 29.747 30.300 0.181 0.000 0.861 304 R HN 0.571 nan 8.270 nan 0.000 0.440 305 T N 0.138 114.782 114.554 0.151 0.000 2.708 305 T HA -0.131 4.232 4.350 0.022 0.000 0.266 305 T C 1.856 176.603 174.700 0.079 0.000 1.037 305 T CA 1.913 64.091 62.100 0.131 0.000 1.146 305 T CB -0.381 68.517 68.868 0.050 0.000 0.865 305 T HN 0.307 nan 8.240 nan 0.000 0.435 306 T N 2.429 116.998 114.554 0.025 0.000 2.684 306 T HA -0.089 4.274 4.350 0.022 0.000 0.267 306 T C 2.070 176.764 174.700 -0.011 0.000 1.036 306 T CA 1.357 63.443 62.100 -0.023 0.000 1.148 306 T CB -0.461 68.400 68.868 -0.012 0.000 0.863 306 T HN 0.305 nan 8.240 nan 0.000 0.436 307 M N -0.140 119.474 119.600 0.022 0.000 2.149 307 M HA -0.041 4.452 4.480 0.022 0.000 0.261 307 M C 1.944 178.213 176.300 -0.052 0.000 1.064 307 M CA 1.693 56.974 55.300 -0.031 0.000 1.102 307 M CB -0.560 32.002 32.600 -0.063 0.000 1.369 307 M HN 0.169 nan 8.290 nan 0.000 0.408 308 F N 0.636 120.588 119.950 0.004 0.000 2.102 308 F HA -0.204 4.336 4.527 0.022 0.000 0.298 308 F C 2.353 178.170 175.800 0.028 0.000 1.105 308 F CA 1.675 59.717 58.000 0.069 0.000 1.239 308 F CB -0.377 38.706 39.000 0.138 0.000 0.991 308 F HN 0.152 nan 8.300 nan 0.000 0.474 309 E N 0.378 120.537 120.200 -0.069 0.000 2.031 309 E HA -0.222 4.141 4.350 0.022 0.000 0.193 309 E C 2.288 178.821 176.600 -0.112 0.000 0.994 309 E CA 1.691 57.869 56.400 -0.371 0.000 0.800 309 E CB -0.340 29.019 29.700 -0.568 0.000 0.752 309 E HN 0.365 nan 8.360 nan 0.000 0.447 310 I N 1.177 121.701 120.570 -0.077 0.000 2.151 310 I HA -0.322 3.861 4.170 0.022 0.000 0.243 310 I C 1.934 178.040 176.117 -0.018 0.000 1.080 310 I CA 1.331 62.606 61.300 -0.042 0.000 1.339 310 I CB -0.339 37.639 38.000 -0.038 0.000 1.039 310 I HN 0.119 nan 8.210 nan 0.000 0.409 311 N N -0.148 118.544 118.700 -0.014 0.000 2.309 311 N HA -0.148 4.605 4.740 0.022 0.000 0.182 311 N C 1.763 177.317 175.510 0.073 0.000 1.018 311 N CA 1.191 54.240 53.050 -0.001 0.000 0.876 311 N CB 0.090 38.547 38.487 -0.050 0.000 0.972 311 N HN 0.366 nan 8.380 nan 0.000 0.434 312 V N -1.694 118.305 119.914 0.141 0.000 2.878 312 V HA 0.303 4.436 4.120 0.022 0.000 0.250 312 V C 1.495 177.658 176.094 0.116 0.000 1.075 312 V CA 1.190 63.605 62.300 0.192 0.000 1.096 312 V CB -0.809 31.212 31.823 0.330 0.000 0.724 312 V HN 0.308 nan 8.190 nan 0.000 0.467 313 G N 1.300 110.140 108.800 0.068 0.000 2.700 313 G HA2 -0.476 3.497 3.960 0.022 0.000 0.350 313 G HA3 -0.476 3.497 3.960 0.022 0.000 0.350 313 G C 0.655 175.586 174.900 0.053 0.000 1.250 313 G CA 1.124 46.245 45.100 0.034 0.000 0.978 313 G HN 0.531 nan 8.290 nan 0.000 0.551 314 D N 1.470 121.895 120.400 0.042 0.000 2.355 314 D HA 0.158 4.811 4.640 0.022 0.000 0.218 314 D C 1.455 177.788 176.300 0.055 0.000 1.004 314 D CA 1.002 55.027 54.000 0.042 0.000 0.880 314 D CB -0.448 40.368 40.800 0.025 0.000 0.911 314 D HN 0.421 nan 8.370 nan 0.000 0.528 315 T N 3.013 117.610 114.554 0.071 0.000 2.905 315 T HA 0.065 4.428 4.350 0.022 0.000 0.299 315 T C -2.307 172.442 174.700 0.081 0.000 1.024 315 T CA -0.803 61.342 62.100 0.074 0.000 1.151 315 T CB 0.532 69.457 68.868 0.095 0.000 0.987 315 T HN -0.022 nan 8.240 nan 0.000 0.535 316 P HA 0.253 nan 4.420 nan 0.000 0.262 316 P C -0.290 177.054 177.300 0.073 0.000 1.199 316 P CA -0.268 62.865 63.100 0.055 0.000 0.763 316 P CB -0.133 31.589 31.700 0.036 0.000 0.790 317 C N 0.817 120.165 119.300 0.079 0.000 3.306 317 C HA 0.445 4.918 4.460 0.022 0.000 0.335 317 C C 0.401 175.421 174.990 0.049 0.000 1.382 317 C CA -0.602 58.466 59.018 0.084 0.000 1.254 317 C CB 1.023 28.852 27.740 0.147 0.000 1.555 317 C HN 0.323 nan 8.230 nan 0.000 0.463 318 V N 1.639 121.570 119.914 0.028 0.000 3.214 318 V HA 0.344 4.476 4.120 0.022 0.000 0.330 318 V C 0.389 176.455 176.094 -0.047 0.000 1.403 318 V CA -0.008 62.292 62.300 0.000 0.000 1.143 318 V CB -0.727 31.098 31.823 0.003 0.000 1.098 318 V HN 0.701 nan 8.190 nan 0.000 0.463 319 L N 2.282 123.440 121.223 -0.108 0.000 2.453 319 L HA 0.226 4.579 4.340 0.022 0.000 0.272 319 L C 1.081 177.847 176.870 -0.173 0.000 1.182 319 L CA 0.499 55.174 54.840 -0.275 0.000 0.858 319 L CB 0.806 42.456 42.059 -0.681 0.000 1.120 319 L HN 0.388 nan 8.230 nan 0.000 0.474 320 T N -0.898 113.560 114.554 -0.160 0.000 2.862 320 T HA 0.181 4.544 4.350 0.022 0.000 0.276 320 T C 0.912 175.627 174.700 0.024 0.000 0.974 320 T CA -0.895 61.178 62.100 -0.045 0.000 0.966 320 T CB 1.675 70.515 68.868 -0.048 0.000 1.072 320 T HN 0.604 nan 8.240 nan 0.000 0.538 321 K N 0.033 120.480 120.400 0.078 0.000 2.063 321 K HA -0.209 4.124 4.320 0.022 0.000 0.208 321 K C 2.113 178.751 176.600 0.062 0.000 1.048 321 K CA 1.740 58.096 56.287 0.116 0.000 0.928 321 K CB -0.215 32.319 32.500 0.056 0.000 0.713 321 K HN 0.676 nan 8.250 nan 0.000 0.442 322 E N 1.259 121.459 120.200 -0.001 0.000 2.110 322 E HA -0.179 4.184 4.350 0.022 0.000 0.193 322 E C 1.418 177.967 176.600 -0.085 0.000 0.988 322 E CA 1.734 58.113 56.400 -0.035 0.000 0.804 322 E CB -0.152 29.524 29.700 -0.040 0.000 0.745 322 E HN 0.319 nan 8.360 nan 0.000 0.458 323 D N -0.739 119.573 120.400 -0.146 0.000 2.117 323 D HA -0.181 4.472 4.640 0.022 0.000 0.197 323 D C 1.811 177.904 176.300 -0.345 0.000 0.987 323 D CA 1.070 54.909 54.000 -0.269 0.000 0.829 323 D CB -0.464 40.115 40.800 -0.368 0.000 0.961 323 D HN 0.367 nan 8.370 nan 0.000 0.460 324 Y N 0.865 121.026 120.300 -0.233 0.000 2.145 324 Y HA -0.178 4.385 4.550 0.021 0.000 0.286 324 Y C 2.716 178.472 175.900 -0.239 0.000 1.145 324 Y CA 1.252 59.195 58.100 -0.263 0.000 1.148 324 Y CB -0.071 38.297 38.460 -0.154 0.000 0.981 324 Y HN -0.131 nan 8.280 nan 0.000 0.507 325 R N -0.123 120.374 120.500 -0.005 0.000 2.096 325 R HA -0.155 4.198 4.340 0.022 0.000 0.235 325 R C 1.933 178.171 176.300 -0.105 0.000 1.127 325 R CA 1.966 58.041 56.100 -0.042 0.000 0.968 325 R CB -0.404 29.882 30.300 -0.024 0.000 0.861 325 R HN 0.212 nan 8.270 nan 0.000 0.440 326 T N 1.505 115.970 114.554 -0.147 0.000 2.643 326 T HA -0.109 4.253 4.350 0.022 0.000 0.264 326 T C 1.807 176.358 174.700 -0.250 0.000 1.045 326 T CA 1.536 63.536 62.100 -0.168 0.000 1.155 326 T CB -0.228 68.541 68.868 -0.166 0.000 0.863 326 T HN 0.169 nan 8.240 nan 0.000 0.420 327 L N 0.789 121.763 121.223 -0.415 0.000 2.051 327 L HA -0.150 4.203 4.340 0.022 0.000 0.214 327 L C 2.941 179.454 176.870 -0.595 0.000 1.076 327 L CA 1.533 55.936 54.840 -0.728 0.000 0.758 327 L CB -1.194 40.040 42.059 -1.375 0.000 0.890 327 L HN 0.394 nan 8.230 nan 0.000 0.433 328 G N -0.437 108.161 108.800 -0.336 0.000 2.480 328 G HA2 -0.287 3.686 3.960 0.022 0.000 0.216 328 G HA3 -0.287 3.686 3.960 0.022 0.000 0.216 328 G C 1.747 176.610 174.900 -0.061 0.000 1.200 328 G CA 0.904 45.957 45.100 -0.077 0.000 0.782 328 G HN 0.484 nan 8.290 nan 0.000 0.554 329 A N -0.163 122.611 122.820 -0.077 0.000 1.978 329 A HA -0.005 4.328 4.320 0.022 0.000 0.220 329 A C 2.275 179.828 177.584 -0.052 0.000 1.170 329 A CA 2.122 54.131 52.037 -0.048 0.000 0.636 329 A CB -0.289 18.681 19.000 -0.049 0.000 0.810 329 A HN 0.400 nan 8.150 nan 0.000 0.448 330 M N 0.356 119.894 119.600 -0.103 0.000 2.561 330 M HA 0.028 4.521 4.480 0.022 0.000 0.238 330 M C 0.826 177.050 176.300 -0.127 0.000 1.131 330 M CA 1.376 56.617 55.300 -0.099 0.000 1.046 330 M CB -0.068 32.454 32.600 -0.130 0.000 1.532 330 M HN 0.392 nan 8.290 nan 0.000 0.497 331 T N -2.758 111.714 114.554 -0.137 0.000 3.355 331 T HA 0.337 4.700 4.350 0.022 0.000 0.276 331 T C 0.006 174.748 174.700 0.069 0.000 1.003 331 T CA -0.578 61.361 62.100 -0.269 0.000 0.943 331 T CB -0.380 68.211 68.868 -0.463 0.000 1.158 331 T HN 0.239 nan 8.240 nan 0.000 0.513 332 E N 1.094 121.362 120.200 0.113 0.000 2.529 332 E HA 0.318 4.680 4.350 0.022 0.000 0.259 332 E C 1.313 178.065 176.600 0.253 0.000 0.966 332 E CA 1.151 57.644 56.400 0.155 0.000 0.937 332 E CB 0.110 29.875 29.700 0.108 0.000 0.923 332 E HN 0.732 nan 8.360 nan 0.000 0.468 333 G N 2.765 111.692 108.800 0.212 0.000 2.179 333 G HA2 -0.304 3.669 3.960 0.022 0.000 0.260 333 G HA3 -0.304 3.669 3.960 0.022 0.000 0.260 333 G C -0.274 174.739 174.900 0.187 0.000 0.977 333 G CA 0.022 45.228 45.100 0.177 0.000 0.641 333 G HN 0.473 nan 8.290 nan 0.000 0.533 334 Y N 1.822 122.160 120.300 0.064 0.000 2.300 334 Y HA 0.546 5.109 4.550 0.022 0.000 0.328 334 Y C 1.253 177.175 175.900 0.037 0.000 1.270 334 Y CA -0.226 57.907 58.100 0.056 0.000 1.352 334 Y CB 1.304 39.811 38.460 0.078 0.000 1.286 334 Y HN 0.405 nan 8.280 nan 0.000 0.536 335 S N -0.460 115.321 115.700 0.135 0.000 2.745 335 S HA 0.505 4.988 4.470 0.022 0.000 0.292 335 S C 1.239 175.875 174.600 0.059 0.000 1.133 335 S CA -0.380 57.864 58.200 0.073 0.000 0.998 335 S CB 1.255 64.470 63.200 0.025 0.000 1.087 335 S HN 0.855 nan 8.310 nan 0.000 0.551 336 G N 0.954 109.764 108.800 0.016 0.000 2.440 336 G HA2 -0.170 3.803 3.960 0.022 0.000 0.218 336 G HA3 -0.170 3.803 3.960 0.022 0.000 0.218 336 G C 1.379 176.257 174.900 -0.037 0.000 1.154 336 G CA 1.088 46.175 45.100 -0.022 0.000 0.767 336 G HN 0.680 nan 8.290 nan 0.000 0.552 337 S N 0.943 116.629 115.700 -0.023 0.000 2.351 337 S HA -0.130 4.353 4.470 0.022 0.000 0.220 337 S C 2.068 176.661 174.600 -0.012 0.000 1.035 337 S CA 1.453 59.637 58.200 -0.028 0.000 1.031 337 S CB -0.403 62.784 63.200 -0.021 0.000 0.928 337 S HN 0.406 nan 8.310 nan 0.000 0.433 338 D N 1.362 121.770 120.400 0.014 0.000 2.126 338 D HA -0.133 4.520 4.640 0.022 0.000 0.190 338 D C 1.870 178.244 176.300 0.124 0.000 1.001 338 D CA 1.137 55.173 54.000 0.061 0.000 0.841 338 D CB -0.506 40.314 40.800 0.033 0.000 0.949 338 D HN 0.357 nan 8.370 nan 0.000 0.446 339 I N 1.142 121.755 120.570 0.070 0.000 2.226 339 I HA -0.256 3.926 4.170 0.022 0.000 0.245 339 I C 2.542 178.542 176.117 -0.195 0.000 1.100 339 I CA 1.004 62.215 61.300 -0.148 0.000 1.374 339 I CB -0.202 37.597 38.000 -0.336 0.000 1.057 339 I HN -0.071 nan 8.210 nan 0.000 0.413 340 A N 0.388 123.134 122.820 -0.123 0.000 1.908 340 A HA -0.235 4.098 4.320 0.022 0.000 0.218 340 A C 2.511 180.064 177.584 -0.052 0.000 1.181 340 A CA 2.299 54.279 52.037 -0.096 0.000 0.627 340 A CB -1.166 17.785 19.000 -0.083 0.000 0.818 340 A HN 0.389 nan 8.150 nan 0.000 0.445 341 V N 0.269 120.171 119.914 -0.021 0.000 2.453 341 V HA -0.161 3.972 4.120 0.022 0.000 0.247 341 V C 2.389 178.495 176.094 0.020 0.000 1.048 341 V CA 2.438 64.738 62.300 -0.001 0.000 1.049 341 V CB -0.932 30.895 31.823 0.006 0.000 0.672 341 V HN 0.703 nan 8.190 nan 0.000 0.457 342 V N -0.757 119.189 119.914 0.053 0.000 2.343 342 V HA -0.134 3.999 4.120 0.022 0.000 0.247 342 V C 2.376 178.512 176.094 0.070 0.000 1.051 342 V CA 2.352 64.709 62.300 0.096 0.000 1.036 342 V CB -1.319 30.624 31.823 0.200 0.000 0.654 342 V HN 0.357 nan 8.190 nan 0.000 0.451 343 V N 0.496 120.434 119.914 0.041 0.000 2.358 343 V HA -0.217 3.916 4.120 0.022 0.000 0.246 343 V C 2.715 178.824 176.094 0.025 0.000 1.047 343 V CA 2.462 64.828 62.300 0.109 0.000 1.035 343 V CB -0.904 30.980 31.823 0.102 0.000 0.658 343 V HN 0.659 nan 8.190 nan 0.000 0.452 344 K N 0.123 120.521 120.400 -0.004 0.000 2.103 344 K HA -0.280 4.053 4.320 0.022 0.000 0.207 344 K C 1.955 178.530 176.600 -0.043 0.000 1.048 344 K CA 2.049 58.323 56.287 -0.021 0.000 0.930 344 K CB -0.262 32.225 32.500 -0.022 0.000 0.716 344 K HN 0.478 nan 8.250 nan 0.000 0.444 345 D N 0.110 120.484 120.400 -0.042 0.000 2.084 345 D HA -0.104 4.549 4.640 0.022 0.000 0.196 345 D C 1.728 177.954 176.300 -0.123 0.000 0.985 345 D CA 1.625 55.590 54.000 -0.059 0.000 0.826 345 D CB -0.186 40.597 40.800 -0.028 0.000 0.978 345 D HN 0.296 nan 8.370 nan 0.000 0.456 346 A N 0.434 123.134 122.820 -0.201 0.000 1.933 346 A HA -0.093 4.240 4.320 0.022 0.000 0.218 346 A C 2.526 179.871 177.584 -0.397 0.000 1.175 346 A CA 1.105 52.885 52.037 -0.428 0.000 0.628 346 A CB -0.870 17.569 19.000 -0.935 0.000 0.814 346 A HN 0.389 nan 8.150 nan 0.000 0.444 347 L N -1.110 119.956 121.223 -0.262 0.000 2.353 347 L HA -0.112 4.241 4.340 0.022 0.000 0.220 347 L C 2.210 179.012 176.870 -0.113 0.000 1.133 347 L CA 0.502 55.253 54.840 -0.149 0.000 0.798 347 L CB -0.367 41.665 42.059 -0.045 0.000 0.922 347 L HN 0.328 nan 8.230 nan 0.000 0.445 348 M N -1.169 118.361 119.600 -0.116 0.000 2.509 348 M HA -0.016 4.477 4.480 0.022 0.000 0.250 348 M C 2.022 178.265 176.300 -0.095 0.000 1.132 348 M CA 0.712 55.958 55.300 -0.091 0.000 1.080 348 M CB -0.358 32.196 32.600 -0.075 0.000 1.408 348 M HN 0.183 nan 8.290 nan 0.000 0.484 349 Q N 0.364 120.094 119.800 -0.118 0.000 2.112 349 Q HA -0.132 4.221 4.340 0.022 0.000 0.206 349 Q C -0.626 175.324 176.000 -0.083 0.000 0.987 349 Q CA 1.761 57.502 55.803 -0.105 0.000 0.858 349 Q CB -1.842 26.817 28.738 -0.133 0.000 0.905 349 Q HN 0.343 nan 8.270 nan 0.000 0.420 350 P HA -0.066 nan 4.420 nan 0.000 0.219 350 P C 1.252 178.512 177.300 -0.065 0.000 1.150 350 P CA 0.751 63.815 63.100 -0.059 0.000 0.814 350 P CB -0.027 31.646 31.700 -0.045 0.000 0.787 351 I N -0.582 119.938 120.570 -0.082 0.000 2.252 351 I HA -0.194 3.989 4.170 0.022 0.000 0.245 351 I C 2.426 178.479 176.117 -0.107 0.000 1.102 351 I CA 1.491 62.723 61.300 -0.114 0.000 1.385 351 I CB -0.586 37.340 38.000 -0.123 0.000 1.064 351 I HN -0.191 nan 8.210 nan 0.000 0.414 352 R N 0.292 120.744 120.500 -0.080 0.000 2.091 352 R HA -0.209 4.144 4.340 0.022 0.000 0.238 352 R C 2.225 178.501 176.300 -0.040 0.000 1.136 352 R CA 1.486 57.552 56.100 -0.056 0.000 0.959 352 R CB -0.361 29.909 30.300 -0.051 0.000 0.856 352 R HN 0.363 nan 8.270 nan 0.000 0.437 353 K N 0.388 120.759 120.400 -0.049 0.000 2.031 353 K HA -0.050 4.283 4.320 0.022 0.000 0.205 353 K C 2.095 178.676 176.600 -0.032 0.000 1.049 353 K CA 1.155 57.413 56.287 -0.049 0.000 0.939 353 K CB -0.123 32.337 32.500 -0.067 0.000 0.717 353 K HN 0.092 nan 8.250 nan 0.000 0.438 354 I N 1.632 122.194 120.570 -0.012 0.000 2.194 354 I HA -0.362 3.821 4.170 0.022 0.000 0.246 354 I C 2.467 178.693 176.117 0.181 0.000 1.093 354 I CA 1.477 62.836 61.300 0.098 0.000 1.355 354 I CB -0.253 37.767 38.000 0.033 0.000 1.046 354 I HN 0.250 nan 8.210 nan 0.000 0.413 355 Q N 0.247 120.062 119.800 0.024 0.000 2.020 355 Q HA -0.188 4.165 4.340 0.022 0.000 0.202 355 Q C 2.317 178.489 176.000 0.288 0.000 0.982 355 Q CA 2.243 58.116 55.803 0.118 0.000 0.838 355 Q CB -0.175 28.567 28.738 0.007 0.000 0.899 355 Q HN 0.589 nan 8.270 nan 0.000 0.423 356 S N -0.199 115.594 115.700 0.155 0.000 2.528 356 S HA 0.285 4.768 4.470 0.022 0.000 0.219 356 S C 0.770 175.445 174.600 0.125 0.000 0.985 356 S CA -0.067 58.212 58.200 0.132 0.000 0.914 356 S CB 0.183 63.427 63.200 0.073 0.000 0.776 356 S HN 0.313 nan 8.310 nan 0.000 0.526 357 A N 1.787 124.674 122.820 0.111 0.000 2.477 357 A HA 0.502 4.835 4.320 0.022 0.000 0.246 357 A C 0.701 178.464 177.584 0.298 0.000 1.078 357 A CA 0.315 52.402 52.037 0.083 0.000 0.770 357 A CB -0.763 18.078 19.000 -0.265 0.000 1.011 357 A HN 0.698 nan 8.150 nan 0.000 0.494 358 T N 2.127 116.817 114.554 0.225 0.000 2.183 358 T HA -0.142 4.221 4.350 0.022 0.000 0.552 358 T C -0.183 174.611 174.700 0.157 0.000 0.866 358 T CA 1.540 63.698 62.100 0.096 0.000 2.936 358 T CB -2.062 66.878 68.868 0.121 0.000 1.770 358 T HN 2.168 nan 8.240 nan 0.000 0.456 359 H N 0.263 119.451 119.070 0.197 0.000 4.004 359 H HA -0.042 4.527 4.556 0.022 0.000 0.291 359 H C -0.385 175.013 175.328 0.117 0.000 0.724 359 H CA 1.101 57.247 56.048 0.164 0.000 0.836 359 H CB -1.126 28.663 29.762 0.044 0.000 1.308 359 H HN 0.451 nan 8.280 nan 0.000 0.319 360 F N 1.345 121.366 119.950 0.119 0.000 2.746 360 F HA 0.759 5.299 4.527 0.021 0.000 0.378 360 F C 0.228 176.072 175.800 0.074 0.000 1.165 360 F CA -0.750 57.302 58.000 0.086 0.000 1.089 360 F CB 1.735 40.774 39.000 0.065 0.000 1.439 360 F HN 0.488 nan 8.300 nan 0.000 0.516 361 K N 0.587 121.141 120.400 0.256 0.000 2.583 361 K HA 0.158 4.491 4.320 0.022 0.000 0.260 361 K C -2.095 174.576 176.600 0.119 0.000 0.931 361 K CA -0.682 55.691 56.287 0.143 0.000 0.849 361 K CB 1.800 34.352 32.500 0.087 0.000 1.347 361 K HN 0.624 nan 8.250 nan 0.000 0.425 362 D N 2.696 123.148 120.400 0.086 0.000 2.345 362 D HA 0.346 4.999 4.640 0.022 0.000 0.247 362 D C -0.468 175.863 176.300 0.051 0.000 1.108 362 D CA 0.019 54.059 54.000 0.066 0.000 0.894 362 D CB 1.312 42.142 40.800 0.050 0.000 1.203 362 D HN 0.365 nan 8.370 nan 0.000 0.430 363 V N -0.417 119.525 119.914 0.046 0.000 3.167 363 V HA 0.887 5.020 4.120 0.022 0.000 0.310 363 V C -0.071 176.040 176.094 0.029 0.000 1.207 363 V CA -0.292 62.028 62.300 0.035 0.000 1.059 363 V CB 1.059 32.902 31.823 0.034 0.000 1.079 363 V HN 0.811 nan 8.190 nan 0.000 0.446 370 T N 0.531 115.093 114.554 0.012 0.000 1.377 370 T HA -0.214 4.149 4.350 0.022 0.000 0.677 370 T C 0.115 174.823 174.700 0.014 0.000 0.963 370 T CA 1.068 63.175 62.100 0.012 0.000 3.590 370 T CB -0.627 68.246 68.868 0.009 0.000 2.055 370 T HN 0.692 nan 8.240 nan 0.000 0.401 371 R N 0.983 121.493 120.500 0.016 0.000 1.299 371 R HA -0.149 4.204 4.340 0.022 0.000 0.403 371 R C -1.006 175.310 176.300 0.026 0.000 1.341 371 R CA 1.056 57.168 56.100 0.020 0.000 1.321 371 R CB -0.085 30.224 30.300 0.014 0.000 3.692 371 R HN 0.735 nan 8.270 nan 0.000 0.479 372 K N 5.193 125.614 120.400 0.035 0.000 2.651 372 K HA 0.266 4.599 4.320 0.022 0.000 0.259 372 K C -1.068 175.573 176.600 0.068 0.000 1.017 372 K CA -0.677 55.637 56.287 0.046 0.000 0.897 372 K CB 1.143 33.667 32.500 0.040 0.000 1.262 372 K HN 0.410 nan 8.250 nan 0.000 0.460 373 L N -0.575 120.704 121.223 0.093 0.000 2.346 373 L HA 0.760 5.113 4.340 0.022 0.000 0.274 373 L C -0.062 176.959 176.870 0.252 0.000 1.007 373 L CA -0.812 54.122 54.840 0.156 0.000 0.818 373 L CB 1.937 44.090 42.059 0.157 0.000 1.284 373 L HN 0.330 nan 8.230 nan 0.000 0.424 374 T N 0.868 115.578 114.554 0.260 0.000 2.906 374 T HA 0.630 4.993 4.350 0.022 0.000 0.295 374 T C -2.799 171.906 174.700 0.008 0.000 1.075 374 T CA -1.838 60.377 62.100 0.192 0.000 1.005 374 T CB 2.203 71.115 68.868 0.074 0.000 1.136 374 T HN 0.454 nan 8.240 nan 0.000 0.498 375 P HA 0.334 nan 4.420 nan 0.000 0.271 375 P C -0.826 176.301 177.300 -0.289 0.000 1.216 375 P CA -0.326 62.361 63.100 -0.687 0.000 0.771 375 P CB 0.032 31.383 31.700 -0.581 0.000 0.864 376 C N 0.239 119.401 119.300 -0.229 0.000 3.171 376 C HA 0.690 5.163 4.460 0.022 0.000 0.308 376 C C 0.427 175.365 174.990 -0.087 0.000 1.334 376 C CA -0.828 58.127 59.018 -0.106 0.000 1.473 376 C CB 1.251 28.964 27.740 -0.046 0.000 1.866 376 C HN 0.474 nan 8.230 nan 0.000 0.465 377 S N 1.640 117.290 115.700 -0.084 0.000 2.576 377 S HA 0.400 4.883 4.470 0.022 0.000 0.272 377 S C -2.396 172.085 174.600 -0.199 0.000 1.352 377 S CA -0.105 58.034 58.200 -0.103 0.000 1.021 377 S CB 0.023 63.173 63.200 -0.084 0.000 0.887 377 S HN 0.742 nan 8.310 nan 0.000 0.542 378 P HA 0.219 nan 4.420 nan 0.000 0.261 378 P C -0.177 176.916 177.300 -0.347 0.000 1.203 378 P CA 0.944 63.658 63.100 -0.643 0.000 0.767 378 P CB -0.004 31.436 31.700 -0.433 0.000 0.785 379 G N 2.400 111.013 108.800 -0.312 0.000 2.905 379 G HA2 -0.081 3.892 3.960 0.022 0.000 0.245 379 G HA3 -0.081 3.892 3.960 0.022 0.000 0.245 379 G C -0.938 173.910 174.900 -0.085 0.000 1.004 379 G CA -0.662 44.358 45.100 -0.133 0.000 1.089 379 G HN 0.460 nan 8.290 nan 0.000 0.456 380 D N 0.435 120.805 120.400 -0.050 0.000 2.643 380 D HA 0.317 4.970 4.640 0.022 0.000 0.283 380 D C -0.412 175.886 176.300 -0.003 0.000 1.242 380 D CA -0.575 53.408 54.000 -0.028 0.000 0.863 380 D CB 1.085 41.866 40.800 -0.031 0.000 1.382 380 D HN 0.275 nan 8.370 nan 0.000 0.444 381 D N -0.171 120.230 120.400 0.001 0.000 2.389 381 D HA 0.362 5.015 4.640 0.022 0.000 0.278 381 D C 0.988 177.301 176.300 0.022 0.000 1.398 381 D CA 1.390 55.396 54.000 0.010 0.000 1.090 381 D CB -0.579 40.225 40.800 0.007 0.000 1.108 381 D HN 0.624 nan 8.370 nan 0.000 0.532 382 G N 2.884 111.701 108.800 0.029 0.000 2.132 382 G HA2 -0.161 3.812 3.960 0.022 0.000 0.228 382 G HA3 -0.161 3.812 3.960 0.022 0.000 0.228 382 G C 0.405 175.343 174.900 0.065 0.000 1.000 382 G CA -0.101 45.024 45.100 0.043 0.000 0.693 382 G HN 0.894 nan 8.290 nan 0.000 0.515 383 A N 0.726 123.585 122.820 0.065 0.000 2.655 383 A HA 0.632 4.965 4.320 0.022 0.000 0.297 383 A C 0.925 178.604 177.584 0.158 0.000 1.461 383 A CA 0.018 52.119 52.037 0.106 0.000 1.146 383 A CB -0.348 18.686 19.000 0.057 0.000 1.108 383 A HN 0.764 nan 8.150 nan 0.000 0.550 384 I N 0.816 121.481 120.570 0.159 0.000 2.823 384 I HA 0.163 4.346 4.170 0.022 0.000 0.290 384 I C 0.838 177.060 176.117 0.174 0.000 1.091 384 I CA -0.180 61.204 61.300 0.141 0.000 1.365 384 I CB 0.785 38.840 38.000 0.091 0.000 1.427 384 I HN 0.643 nan 8.210 nan 0.000 0.583 385 E N 6.648 126.884 120.200 0.060 0.000 2.109 385 E HA 0.584 4.947 4.350 0.022 0.000 0.278 385 E C -0.878 175.655 176.600 -0.113 0.000 0.954 385 E CA -0.498 55.792 56.400 -0.182 0.000 0.779 385 E CB 0.824 30.357 29.700 -0.278 0.000 1.093 385 E HN 0.606 nan 8.360 nan 0.000 0.401 386 M N 1.009 120.570 119.600 -0.065 0.000 3.419 386 M HA 0.473 4.966 4.480 0.022 0.000 0.287 386 M C -1.088 175.218 176.300 0.009 0.000 1.333 386 M CA -1.093 54.172 55.300 -0.058 0.000 0.843 386 M CB 1.740 34.277 32.600 -0.106 0.000 1.686 386 M HN 0.212 nan 8.290 nan 0.000 0.491 387 S N -0.164 115.468 115.700 -0.114 0.000 2.638 387 S HA 0.550 5.033 4.470 0.022 0.000 0.302 387 S C 0.313 174.733 174.600 -0.299 0.000 1.096 387 S CA -0.607 57.537 58.200 -0.092 0.000 0.953 387 S CB 1.109 64.196 63.200 -0.189 0.000 1.107 387 S HN 1.023 nan 8.310 nan 0.000 0.503 388 W N 2.092 123.288 121.300 -0.174 0.000 2.331 388 W HA -0.150 4.523 4.660 0.021 0.000 0.291 388 W C 1.381 177.790 176.519 -0.184 0.000 1.214 388 W CA 1.974 59.174 57.345 -0.242 0.000 1.228 388 W CB -2.206 27.256 29.460 0.005 0.000 1.135 388 W HN 0.806 nan 8.180 nan 0.000 0.537 389 T N -1.109 112.993 114.554 -0.752 0.000 2.833 389 T HA -0.242 4.121 4.350 0.022 0.000 0.269 389 T C 1.265 175.763 174.700 -0.337 0.000 1.054 389 T CA 1.745 63.420 62.100 -0.708 0.000 1.135 389 T CB -0.733 67.617 68.868 -0.863 0.000 0.869 389 T HN 0.043 nan 8.240 nan 0.000 0.466 390 D N 1.006 121.223 120.400 -0.305 0.000 2.312 390 D HA 0.171 4.824 4.640 0.022 0.000 0.211 390 D C 0.686 176.879 176.300 -0.178 0.000 0.964 390 D CA 0.457 54.327 54.000 -0.217 0.000 0.877 390 D CB 0.038 40.712 40.800 -0.209 0.000 0.924 390 D HN 0.490 nan 8.370 nan 0.000 0.515 391 I N 1.572 122.030 120.570 -0.187 0.000 2.437 391 I HA 0.058 4.241 4.170 0.022 0.000 0.298 391 I C 0.720 176.801 176.117 -0.060 0.000 0.984 391 I CA -0.808 60.405 61.300 -0.146 0.000 1.214 391 I CB 1.528 39.388 38.000 -0.234 0.000 1.365 391 I HN -0.321 nan 8.210 nan 0.000 0.469 392 E N 3.682 123.856 120.200 -0.042 0.000 2.383 392 E HA 0.235 4.598 4.350 0.022 0.000 0.264 392 E C -0.025 176.579 176.600 0.007 0.000 1.050 392 E CA -0.303 56.087 56.400 -0.016 0.000 0.896 392 E CB 1.001 30.692 29.700 -0.015 0.000 0.982 392 E HN 0.666 nan 8.360 nan 0.000 0.424 393 A N 3.124 125.953 122.820 0.016 0.000 2.616 393 A HA -0.103 4.230 4.320 0.022 0.000 0.234 393 A C 0.900 178.497 177.584 0.021 0.000 1.024 393 A CA 0.974 53.026 52.037 0.025 0.000 0.758 393 A CB -0.425 18.587 19.000 0.020 0.000 0.939 393 A HN 0.857 nan 8.150 nan 0.000 0.510 394 D N -0.236 120.180 120.400 0.026 0.000 4.082 394 D HA -0.414 4.239 4.640 0.022 0.000 0.219 394 D C 0.838 177.155 176.300 0.028 0.000 1.343 394 D CA 2.081 56.096 54.000 0.024 0.000 2.348 394 D CB -1.547 39.264 40.800 0.018 0.000 1.236 394 D HN 1.023 nan 8.370 nan 0.000 0.406 395 E N 1.213 121.427 120.200 0.023 0.000 2.412 395 E HA -0.045 4.318 4.350 0.022 0.000 0.207 395 E C 0.276 176.899 176.600 0.037 0.000 1.252 395 E CA -0.033 56.382 56.400 0.025 0.000 1.004 395 E CB -0.442 29.267 29.700 0.015 0.000 1.027 395 E HN 0.616 nan 8.360 nan 0.000 0.517 396 L N 1.317 122.569 121.223 0.048 0.000 2.312 396 L HA 0.356 4.709 4.340 0.022 0.000 0.281 396 L C -0.622 176.297 176.870 0.082 0.000 1.070 396 L CA -0.565 54.323 54.840 0.080 0.000 0.805 396 L CB 1.452 43.562 42.059 0.084 0.000 1.174 396 L HN -0.087 nan 8.230 nan 0.000 0.434 397 K N 4.117 124.583 120.400 0.109 0.000 2.404 397 K HA 0.290 4.623 4.320 0.022 0.000 0.257 397 K C -0.746 175.904 176.600 0.085 0.000 1.026 397 K CA -0.328 56.008 56.287 0.082 0.000 0.951 397 K CB 0.391 32.935 32.500 0.074 0.000 1.203 397 K HN 0.702 nan 8.250 nan 0.000 0.446 398 E N 4.029 124.264 120.200 0.059 0.000 2.442 398 E HA 0.099 4.462 4.350 0.022 0.000 0.262 398 E C -2.015 174.599 176.600 0.023 0.000 1.004 398 E CA -1.811 54.613 56.400 0.040 0.000 0.928 398 E CB -0.243 29.468 29.700 0.019 0.000 0.937 398 E HN 0.311 nan 8.360 nan 0.000 0.446 399 P HA -0.018 nan 4.420 nan 0.000 0.267 399 P C -0.632 176.666 177.300 -0.003 0.000 1.200 399 P CA 0.031 63.126 63.100 -0.008 0.000 0.772 399 P CB 0.406 32.089 31.700 -0.029 0.000 0.855 400 D N 1.067 121.468 120.400 0.002 0.000 2.419 400 D HA 0.007 4.660 4.640 0.022 0.000 0.236 400 D C 0.056 176.363 176.300 0.011 0.000 1.165 400 D CA 0.309 54.315 54.000 0.009 0.000 0.882 400 D CB 0.232 41.038 40.800 0.009 0.000 1.201 400 D HN 0.147 nan 8.370 nan 0.000 0.443 401 L N 2.072 123.313 121.223 0.031 0.000 2.257 401 L HA 0.264 4.617 4.340 0.022 0.000 0.290 401 L C -0.205 176.727 176.870 0.104 0.000 1.044 401 L CA 0.149 55.022 54.840 0.054 0.000 0.810 401 L CB 0.837 42.946 42.059 0.084 0.000 1.193 401 L HN 0.221 nan 8.230 nan 0.000 0.425 402 T N 4.954 119.568 114.554 0.100 0.000 2.948 402 T HA 0.294 4.656 4.350 0.022 0.000 0.285 402 T C 1.373 176.198 174.700 0.208 0.000 1.019 402 T CA -0.349 61.806 62.100 0.092 0.000 1.013 402 T CB 1.503 70.392 68.868 0.036 0.000 1.117 402 T HN 0.666 nan 8.240 nan 0.000 0.533 403 I N 0.815 121.433 120.570 0.080 0.000 2.423 403 I HA -0.153 4.030 4.170 0.022 0.000 0.254 403 I C 2.361 178.558 176.117 0.133 0.000 1.151 403 I CA 1.574 62.911 61.300 0.062 0.000 1.421 403 I CB -0.111 37.823 38.000 -0.110 0.000 1.079 403 I HN 0.586 nan 8.210 nan 0.000 0.431 404 K N 0.538 120.980 120.400 0.070 0.000 2.211 404 K HA -0.188 4.145 4.320 0.022 0.000 0.203 404 K C 1.543 178.160 176.600 0.028 0.000 1.050 404 K CA 1.579 57.885 56.287 0.033 0.000 0.945 404 K CB -0.069 32.434 32.500 0.005 0.000 0.732 404 K HN 0.435 nan 8.250 nan 0.000 0.451 405 D N -0.088 120.324 120.400 0.020 0.000 2.144 405 D HA -0.138 4.514 4.640 0.022 0.000 0.200 405 D C 1.671 177.882 176.300 -0.149 0.000 0.978 405 D CA 1.137 55.073 54.000 -0.107 0.000 0.833 405 D CB -0.089 40.576 40.800 -0.225 0.000 0.961 405 D HN 0.224 nan 8.370 nan 0.000 0.470 406 F N 0.896 120.836 119.950 -0.016 0.000 2.187 406 F HA 0.024 4.564 4.527 0.021 0.000 0.295 406 F C 2.480 178.280 175.800 0.000 0.000 1.091 406 F CA 0.350 58.360 58.000 0.016 0.000 1.308 406 F CB -0.513 38.478 39.000 -0.015 0.000 1.030 406 F HN -0.144 nan 8.300 nan 0.000 0.487 407 L N -0.015 121.291 121.223 0.138 0.000 2.083 407 L HA -0.227 4.126 4.340 0.022 0.000 0.209 407 L C 2.459 179.358 176.870 0.048 0.000 1.083 407 L CA 1.319 56.191 54.840 0.054 0.000 0.752 407 L CB -0.539 41.530 42.059 0.016 0.000 0.899 407 L HN 0.072 nan 8.230 nan 0.000 0.433 408 K N 0.709 121.129 120.400 0.033 0.000 2.002 408 K HA -0.164 4.169 4.320 0.022 0.000 0.209 408 K C 2.078 178.698 176.600 0.033 0.000 1.048 408 K CA 1.676 57.974 56.287 0.018 0.000 0.930 408 K CB -0.368 32.125 32.500 -0.010 0.000 0.714 408 K HN 0.181 nan 8.250 nan 0.000 0.438 409 A N 0.666 123.504 122.820 0.030 0.000 1.978 409 A HA -0.118 4.215 4.320 0.022 0.000 0.220 409 A C 2.232 179.888 177.584 0.120 0.000 1.170 409 A CA 1.763 53.831 52.037 0.053 0.000 0.636 409 A CB -0.740 18.275 19.000 0.026 0.000 0.810 409 A HN 0.416 nan 8.150 nan 0.000 0.448 410 I N -0.717 119.935 120.570 0.138 0.000 2.286 410 I HA -0.237 3.946 4.170 0.022 0.000 0.248 410 I C 2.397 178.624 176.117 0.183 0.000 1.115 410 I CA 1.173 62.570 61.300 0.162 0.000 1.392 410 I CB -0.164 37.871 38.000 0.059 0.000 1.065 410 I HN 0.158 nan 8.210 nan 0.000 0.418 411 K N 0.674 121.143 120.400 0.114 0.000 2.097 411 K HA -0.077 4.256 4.320 0.022 0.000 0.205 411 K C 2.074 178.730 176.600 0.093 0.000 1.050 411 K CA 1.710 58.056 56.287 0.097 0.000 0.938 411 K CB -0.321 32.215 32.500 0.059 0.000 0.718 411 K HN 0.381 nan 8.250 nan 0.000 0.442 412 S N -0.173 115.576 115.700 0.082 0.000 2.593 412 S HA 0.041 4.524 4.470 0.022 0.000 0.217 412 S C 0.521 175.162 174.600 0.069 0.000 0.966 412 S CA -0.107 58.129 58.200 0.061 0.000 0.914 412 S CB 0.199 63.421 63.200 0.038 0.000 0.776 412 S HN -0.010 nan 8.310 nan 0.000 0.523 413 T N 2.697 117.321 114.554 0.115 0.000 2.934 413 T HA 0.357 4.720 4.350 0.022 0.000 0.328 413 T C -0.364 174.387 174.700 0.085 0.000 1.068 413 T CA -0.609 61.551 62.100 0.101 0.000 1.018 413 T CB 1.364 70.317 68.868 0.142 0.000 1.009 413 T HN 0.246 nan 8.240 nan 0.000 0.471 414 R N 3.065 123.557 120.500 -0.013 0.000 2.643 414 R HA 0.265 4.618 4.340 0.022 0.000 0.270 414 R C -2.350 173.749 176.300 -0.335 0.000 1.061 414 R CA -1.354 54.681 56.100 -0.108 0.000 1.107 414 R CB 0.193 30.459 30.300 -0.056 0.000 0.999 414 R HN 0.272 nan 8.270 nan 0.000 0.460 415 P HA 0.042 nan 4.420 nan 0.000 0.270 415 P C -0.114 177.040 177.300 -0.244 0.000 1.223 415 P CA -0.080 62.676 63.100 -0.573 0.000 0.785 415 P CB 0.673 32.087 31.700 -0.477 0.000 0.923 416 T N -0.544 113.904 114.554 -0.176 0.000 3.035 416 T HA 0.063 4.426 4.350 0.022 0.000 0.259 416 T C 0.639 175.315 174.700 -0.041 0.000 1.078 416 T CA 0.536 62.586 62.100 -0.084 0.000 1.132 416 T CB -0.075 68.758 68.868 -0.058 0.000 0.900 416 T HN 0.289 nan 8.240 nan 0.000 0.480 417 V N 2.024 121.917 119.914 -0.035 0.000 2.398 417 V HA 0.525 4.658 4.120 0.022 0.000 0.286 417 V C -0.059 176.049 176.094 0.022 0.000 1.026 417 V CA -1.795 60.513 62.300 0.013 0.000 0.868 417 V CB 1.079 32.921 31.823 0.033 0.000 0.982 417 V HN 0.080 nan 8.190 nan 0.000 0.443 418 N N 3.273 121.997 118.700 0.041 0.000 2.454 418 N HA 0.025 4.778 4.740 0.022 0.000 0.254 418 N C 0.882 176.423 175.510 0.052 0.000 1.228 418 N CA 0.267 53.342 53.050 0.042 0.000 0.900 418 N CB 1.169 39.685 38.487 0.048 0.000 1.089 418 N HN 0.801 nan 8.380 nan 0.000 0.449 419 E N 0.306 120.530 120.200 0.040 0.000 2.347 419 E HA -0.150 4.213 4.350 0.022 0.000 0.196 419 E C 0.477 177.100 176.600 0.039 0.000 1.008 419 E CA 0.900 57.326 56.400 0.044 0.000 0.852 419 E CB 0.094 29.815 29.700 0.036 0.000 0.783 419 E HN 0.687 nan 8.360 nan 0.000 0.505 420 D N 0.224 120.640 120.400 0.027 0.000 2.363 420 D HA -0.147 4.506 4.640 0.022 0.000 0.220 420 D C 1.241 177.539 176.300 -0.004 0.000 0.994 420 D CA 0.489 54.490 54.000 0.001 0.000 0.890 420 D CB -0.077 40.712 40.800 -0.018 0.000 0.906 420 D HN 0.045 nan 8.370 nan 0.000 0.530 421 D N 0.461 120.895 120.400 0.056 0.000 2.117 421 D HA -0.121 4.532 4.640 0.022 0.000 0.198 421 D C 2.157 178.539 176.300 0.137 0.000 0.982 421 D CA 0.910 54.985 54.000 0.125 0.000 0.828 421 D CB -0.090 40.827 40.800 0.195 0.000 0.967 421 D HN 0.165 nan 8.370 nan 0.000 0.464 422 L N -0.097 121.199 121.223 0.122 0.000 2.026 422 L HA -0.320 4.033 4.340 0.022 0.000 0.231 422 L C 2.661 179.559 176.870 0.047 0.000 1.095 422 L CA 1.548 56.453 54.840 0.108 0.000 0.810 422 L CB -0.924 41.185 42.059 0.085 0.000 0.909 422 L HN 0.220 nan 8.230 nan 0.000 0.444 423 L N -0.841 120.385 121.223 0.005 0.000 1.970 423 L HA -0.238 4.115 4.340 0.022 0.000 0.212 423 L C 2.619 179.441 176.870 -0.079 0.000 1.071 423 L CA 1.566 56.383 54.840 -0.037 0.000 0.751 423 L CB -0.699 41.327 42.059 -0.055 0.000 0.889 423 L HN 0.177 nan 8.230 nan 0.000 0.432 424 K N -0.327 119.966 120.400 -0.180 0.000 2.089 424 K HA -0.230 4.103 4.320 0.022 0.000 0.210 424 K C 2.309 178.842 176.600 -0.112 0.000 1.048 424 K CA 1.530 57.541 56.287 -0.460 0.000 0.926 424 K CB -0.141 31.767 32.500 -0.987 0.000 0.714 424 K HN 0.372 nan 8.250 nan 0.000 0.448 425 Q N 0.347 120.266 119.800 0.198 0.000 2.137 425 Q HA -0.123 4.230 4.340 0.022 0.000 0.198 425 Q C 1.790 177.913 176.000 0.205 0.000 0.960 425 Q CA 1.230 57.273 55.803 0.400 0.000 0.847 425 Q CB 0.061 29.033 28.738 0.389 0.000 0.915 425 Q HN 0.468 nan 8.270 nan 0.000 0.448 426 E N 0.709 120.932 120.200 0.038 0.000 2.208 426 E HA -0.180 4.183 4.350 0.022 0.000 0.193 426 E C 1.964 178.581 176.600 0.028 0.000 0.988 426 E CA 0.498 56.887 56.400 -0.018 0.000 0.828 426 E CB 0.110 29.780 29.700 -0.050 0.000 0.763 426 E HN 0.177 nan 8.360 nan 0.000 0.478 427 Q N 0.480 120.304 119.800 0.040 0.000 2.084 427 Q HA -0.183 4.170 4.340 0.022 0.000 0.202 427 Q C 1.669 177.723 176.000 0.090 0.000 0.978 427 Q CA 1.412 57.230 55.803 0.024 0.000 0.844 427 Q CB -0.322 28.406 28.738 -0.017 0.000 0.898 427 Q HN 0.322 nan 8.270 nan 0.000 0.426 428 F N -0.185 119.814 119.950 0.082 0.000 2.234 428 F HA -0.121 4.419 4.527 0.022 0.000 0.299 428 F C 1.815 177.643 175.800 0.048 0.000 1.087 428 F CA 1.759 59.842 58.000 0.138 0.000 1.340 428 F CB -0.118 38.996 39.000 0.191 0.000 1.031 428 F HN 0.076 nan 8.300 nan 0.000 0.500 429 T N -0.177 114.478 114.554 0.169 0.000 2.904 429 T HA -0.148 4.215 4.350 0.022 0.000 0.267 429 T C 1.967 176.652 174.700 -0.024 0.000 1.059 429 T CA 1.261 63.433 62.100 0.121 0.000 1.137 429 T CB -0.266 68.672 68.868 0.117 0.000 0.879 429 T HN 0.238 nan 8.240 nan 0.000 0.467 430 R N 0.934 121.396 120.500 -0.062 0.000 2.075 430 R HA -0.084 4.269 4.340 0.022 0.000 0.232 430 R C 1.600 177.771 176.300 -0.214 0.000 1.126 430 R CA 1.563 57.599 56.100 -0.107 0.000 0.963 430 R CB -0.011 30.236 30.300 -0.088 0.000 0.858 430 R HN 0.211 nan 8.270 nan 0.000 0.435 431 D N -1.017 119.171 120.400 -0.353 0.000 2.269 431 D HA -0.014 4.639 4.640 0.022 0.000 0.220 431 D C 0.586 176.338 176.300 -0.913 0.000 0.962 431 D CA 1.114 54.700 54.000 -0.690 0.000 0.884 431 D CB 0.218 40.475 40.800 -0.905 0.000 1.023 431 D HN 0.217 nan 8.370 nan 0.000 0.484 432 F N 0.376 120.015 119.950 -0.518 0.000 2.735 432 F HA 0.383 4.924 4.527 0.023 0.000 0.308 432 F C 1.435 176.968 175.800 -0.444 0.000 1.112 432 F CA -0.739 56.914 58.000 -0.578 0.000 1.235 432 F CB 0.188 38.601 39.000 -0.978 0.000 1.027 432 F HN -0.213 nan 8.300 nan 0.000 0.528 433 G N 0.000 108.700 108.800 -0.167 0.000 5.446 433 G HA2 0.000 3.973 3.960 0.022 0.000 0.244 433 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 433 G CA 0.000 45.121 45.100 0.035 0.000 0.502 433 G HN 0.000 nan 8.290 nan 0.000 0.925