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 1mq8_1_D DATA FIRST_RESID 130 DATA SEQUENCE VDLVFLFDGS MSLQPDEFQK ILDFMKDVMK KcSNTSYQFA AVQFSTSYKT DATA SEQUENCE EFDFSDYVKR KDPDALLKHV KHMLLLTNTF GAINYVATEV FREELGARPD DATA SEQUENCE ATKVLIIITD GEATDSGNID AAKDIIRYII GIGKHFQTKE SQETLHKFAS DATA SEQUENCE KPASEFVKIL DTFEKLKDLc TELQKKI 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 130 V HA 0.000 nan 4.120 nan 0.000 0.244 130 V C 0.000 176.121 176.094 0.045 0.000 1.182 130 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 130 V CB 0.000 31.867 31.823 0.073 0.000 1.184 131 D N 4.977 125.373 120.400 -0.005 0.000 2.468 131 D HA 0.332 4.971 4.640 -0.002 0.000 0.218 131 D C 0.035 176.497 176.300 0.270 0.000 1.155 131 D CA 0.040 54.079 54.000 0.066 0.000 0.924 131 D CB 1.933 42.689 40.800 -0.073 0.000 1.029 131 D HN 0.436 nan 8.370 nan 0.000 0.515 132 L N 1.755 123.172 121.223 0.323 0.000 2.418 132 L HA 0.408 4.747 4.340 -0.002 0.000 0.265 132 L C -0.739 176.287 176.870 0.260 0.000 1.143 132 L CA -0.371 54.676 54.840 0.345 0.000 0.809 132 L CB 1.161 43.458 42.059 0.397 0.000 1.124 132 L HN -0.038 nan 8.230 nan 0.000 0.456 133 V N 3.433 123.418 119.914 0.119 0.000 2.760 133 V HA 0.405 4.524 4.120 -0.002 0.000 0.309 133 V C -0.960 175.094 176.094 -0.067 0.000 1.077 133 V CA -0.513 61.737 62.300 -0.084 0.000 0.910 133 V CB 1.850 33.624 31.823 -0.081 0.000 1.008 133 V HN 0.428 nan 8.190 nan 0.000 0.424 134 F N 4.964 124.885 119.950 -0.049 0.000 2.415 134 F HA 0.624 5.150 4.527 -0.002 0.000 0.348 134 F C -0.062 175.797 175.800 0.099 0.000 1.119 134 F CA -1.245 56.751 58.000 -0.008 0.000 1.069 134 F CB 1.536 40.462 39.000 -0.122 0.000 1.124 134 F HN 0.255 nan 8.300 nan 0.000 0.472 135 L N 7.337 128.787 121.223 0.379 0.000 2.408 135 L HA 0.487 4.826 4.340 -0.002 0.000 0.257 135 L C -1.044 176.125 176.870 0.499 0.000 1.053 135 L CA -0.615 54.425 54.840 0.334 0.000 0.922 135 L CB -0.396 41.727 42.059 0.107 0.000 1.261 135 L HN 0.288 nan 8.230 nan 0.000 0.458 136 F N 0.237 120.323 119.950 0.227 0.000 2.379 136 F HA 0.566 5.092 4.527 -0.001 0.000 0.332 136 F C 0.276 176.094 175.800 0.030 0.000 1.096 136 F CA -1.734 56.364 58.000 0.163 0.000 1.105 136 F CB 0.251 39.288 39.000 0.062 0.000 1.189 136 F HN 0.374 nan 8.300 nan 0.000 0.515 137 D N 1.549 121.856 120.400 -0.155 0.000 2.352 137 D HA 0.257 4.896 4.640 -0.002 0.000 0.245 137 D C 0.591 176.666 176.300 -0.375 0.000 1.224 137 D CA -0.088 53.472 54.000 -0.734 0.000 0.879 137 D CB 0.874 41.424 40.800 -0.417 0.000 1.057 137 D HN 0.889 nan 8.370 nan 0.000 0.491 138 G N 2.592 111.074 108.800 -0.531 0.000 3.959 138 G HA2 0.198 4.157 3.960 -0.002 0.000 0.298 138 G HA3 0.198 4.157 3.960 -0.002 0.000 0.298 138 G C 0.355 175.056 174.900 -0.332 0.000 1.211 138 G CA -0.293 44.623 45.100 -0.308 0.000 1.001 138 G HN 0.451 nan 8.290 nan 0.000 0.561 139 S N -0.885 114.624 115.700 -0.319 0.000 2.646 139 S HA 0.375 4.844 4.470 -0.002 0.000 0.276 139 S C 1.652 176.153 174.600 -0.165 0.000 1.222 139 S CA -0.493 57.566 58.200 -0.235 0.000 1.014 139 S CB 1.674 64.741 63.200 -0.222 0.000 0.991 139 S HN 0.201 nan 8.310 nan 0.000 0.533 140 M N 2.358 121.881 119.600 -0.129 0.000 2.108 140 M HA -0.176 4.303 4.480 -0.002 0.000 0.257 140 M C 2.021 178.290 176.300 -0.052 0.000 1.071 140 M CA 2.553 57.801 55.300 -0.088 0.000 1.093 140 M CB -0.808 31.752 32.600 -0.067 0.000 1.345 140 M HN 0.960 nan 8.290 nan 0.000 0.403 141 S N 0.242 115.914 115.700 -0.047 0.000 2.512 141 S HA -0.060 4.409 4.470 -0.002 0.000 0.253 141 S C 0.642 175.283 174.600 0.067 0.000 0.984 141 S CA 0.485 58.692 58.200 0.013 0.000 0.962 141 S CB -1.049 62.109 63.200 -0.069 0.000 0.747 141 S HN 0.556 nan 8.310 nan 0.000 0.525 142 L N 2.011 123.243 121.223 0.015 0.000 2.309 142 L HA 0.350 4.689 4.340 -0.002 0.000 0.282 142 L C 0.134 177.017 176.870 0.021 0.000 1.036 142 L CA -0.975 53.886 54.840 0.035 0.000 0.806 142 L CB 1.190 43.273 42.059 0.039 0.000 1.220 142 L HN 0.165 nan 8.230 nan 0.000 0.429 143 Q N 4.293 124.109 119.800 0.026 0.000 2.315 143 Q HA 0.007 4.346 4.340 -0.002 0.000 0.289 143 Q C -1.501 174.509 176.000 0.016 0.000 1.044 143 Q CA -1.261 54.550 55.803 0.013 0.000 0.920 143 Q CB 0.320 29.063 28.738 0.009 0.000 1.214 143 Q HN 0.393 nan 8.270 nan 0.000 0.392 144 P HA -0.246 nan 4.420 nan 0.000 0.221 144 P C 0.259 177.564 177.300 0.009 0.000 1.141 144 P CA 1.846 64.928 63.100 -0.029 0.000 0.794 144 P CB 0.285 31.963 31.700 -0.036 0.000 0.764 145 D N 0.068 120.485 120.400 0.028 0.000 2.202 145 D HA -0.127 4.511 4.640 -0.002 0.000 0.214 145 D C 1.756 178.104 176.300 0.080 0.000 0.967 145 D CA 0.360 54.385 54.000 0.041 0.000 0.871 145 D CB -1.184 39.629 40.800 0.022 0.000 1.020 145 D HN 0.086 nan 8.370 nan 0.000 0.474 146 E N -0.582 119.664 120.200 0.078 0.000 2.301 146 E HA -0.220 4.129 4.350 -0.002 0.000 0.202 146 E C 1.386 178.095 176.600 0.183 0.000 1.017 146 E CA 0.647 57.105 56.400 0.096 0.000 0.831 146 E CB -0.314 29.422 29.700 0.061 0.000 0.742 146 E HN 0.333 nan 8.360 nan 0.000 0.491 147 F N 1.436 121.396 119.950 0.018 0.000 2.113 147 F HA -0.154 4.373 4.527 -0.001 0.000 0.297 147 F C 2.354 178.182 175.800 0.046 0.000 1.103 147 F CA 1.542 59.566 58.000 0.039 0.000 1.248 147 F CB -0.137 38.852 39.000 -0.019 0.000 0.999 147 F HN -0.126 nan 8.300 nan 0.000 0.475 148 Q N 0.355 120.163 119.800 0.012 0.000 2.311 148 Q HA -0.059 4.280 4.340 -0.002 0.000 0.203 148 Q C 1.881 177.856 176.000 -0.042 0.000 0.954 148 Q CA 1.045 56.788 55.803 -0.101 0.000 0.885 148 Q CB -0.078 28.642 28.738 -0.031 0.000 0.963 148 Q HN 0.126 nan 8.270 nan 0.000 0.471 149 K N -0.144 120.287 120.400 0.053 0.000 2.217 149 K HA 0.015 4.334 4.320 -0.002 0.000 0.202 149 K C 1.871 178.625 176.600 0.257 0.000 1.051 149 K CA 0.625 56.991 56.287 0.133 0.000 0.952 149 K CB -0.047 32.537 32.500 0.141 0.000 0.736 149 K HN 0.324 nan 8.250 nan 0.000 0.453 150 I N 1.153 121.863 120.570 0.232 0.000 2.202 150 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 150 I C 2.144 178.142 176.117 -0.199 0.000 1.091 150 I CA 0.940 62.371 61.300 0.218 0.000 1.368 150 I CB -0.208 37.920 38.000 0.215 0.000 1.058 150 I HN 0.026 nan 8.210 nan 0.000 0.410 151 L N 0.119 121.182 121.223 -0.266 0.000 2.042 151 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 151 L C 2.168 178.857 176.870 -0.302 0.000 1.076 151 L CA 1.419 56.039 54.840 -0.366 0.000 0.749 151 L CB -1.225 40.611 42.059 -0.373 0.000 0.893 151 L HN 0.271 nan 8.230 nan 0.000 0.432 152 D N 0.193 120.477 120.400 -0.193 0.000 2.149 152 D HA -0.252 4.387 4.640 -0.002 0.000 0.194 152 D C 1.896 178.052 176.300 -0.240 0.000 1.001 152 D CA 1.461 55.367 54.000 -0.156 0.000 0.849 152 D CB -0.388 40.382 40.800 -0.050 0.000 0.939 152 D HN 0.312 nan 8.370 nan 0.000 0.449 153 F N 0.907 120.575 119.950 -0.471 0.000 2.113 153 F HA -0.126 4.400 4.527 -0.002 0.000 0.297 153 F C 2.338 177.723 175.800 -0.691 0.000 1.103 153 F CA 1.153 58.748 58.000 -0.675 0.000 1.248 153 F CB -0.218 37.900 39.000 -1.469 0.000 0.999 153 F HN -0.174 nan 8.300 nan 0.000 0.475 154 M N 0.480 119.636 119.600 -0.740 0.000 2.082 154 M HA -0.290 4.189 4.480 -0.002 0.000 0.258 154 M C 2.033 177.865 176.300 -0.780 0.000 1.069 154 M CA 2.141 56.813 55.300 -1.046 0.000 1.102 154 M CB -0.720 31.360 32.600 -0.867 0.000 1.336 154 M HN 0.139 nan 8.290 nan 0.000 0.404 155 K N -0.101 119.995 120.400 -0.505 0.000 2.211 155 K HA -0.163 4.156 4.320 -0.002 0.000 0.203 155 K C 1.427 177.814 176.600 -0.356 0.000 1.050 155 K CA 1.410 57.497 56.287 -0.333 0.000 0.945 155 K CB -0.296 32.067 32.500 -0.228 0.000 0.732 155 K HN 0.319 nan 8.250 nan 0.000 0.451 156 D N 0.182 120.293 120.400 -0.481 0.000 2.263 156 D HA -0.127 4.512 4.640 -0.002 0.000 0.208 156 D C 1.274 177.307 176.300 -0.446 0.000 0.971 156 D CA 0.852 54.596 54.000 -0.426 0.000 0.867 156 D CB 0.404 40.930 40.800 -0.456 0.000 0.929 156 D HN -0.023 nan 8.370 nan 0.000 0.492 157 V N -0.513 119.049 119.914 -0.588 0.000 2.911 157 V HA 0.052 4.171 4.120 -0.002 0.000 0.237 157 V C 2.108 178.024 176.094 -0.296 0.000 1.156 157 V CA 0.558 62.597 62.300 -0.435 0.000 1.180 157 V CB -0.472 31.035 31.823 -0.526 0.000 0.932 157 V HN 0.215 nan 8.190 nan 0.000 0.483 158 M N 0.739 120.143 119.600 -0.326 0.000 2.315 158 M HA -0.223 4.256 4.480 -0.002 0.000 0.264 158 M C 2.311 178.619 176.300 0.013 0.000 1.075 158 M CA 2.342 57.502 55.300 -0.233 0.000 1.093 158 M CB -0.226 32.307 32.600 -0.111 0.000 1.251 158 M HN 0.200 nan 8.290 nan 0.000 0.449 159 K N 0.511 120.897 120.400 -0.023 0.000 2.152 159 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 159 K C 1.726 178.328 176.600 0.004 0.000 1.048 159 K CA 1.659 57.951 56.287 0.008 0.000 0.933 159 K CB -0.170 32.309 32.500 -0.035 0.000 0.721 159 K HN 0.393 nan 8.250 nan 0.000 0.447 160 K N -1.049 119.328 120.400 -0.037 0.000 2.148 160 K HA -0.029 4.290 4.320 -0.002 0.000 0.204 160 K C 0.391 177.011 176.600 0.034 0.000 1.050 160 K CA 1.137 57.410 56.287 -0.023 0.000 0.942 160 K CB 0.064 32.524 32.500 -0.065 0.000 0.724 160 K HN 0.125 nan 8.250 nan 0.000 0.446 161 c N 1.802 120.442 118.600 0.067 0.000 2.508 161 c HA 0.163 4.732 4.570 -0.002 0.000 0.330 161 c C 1.502 175.734 174.090 0.237 0.000 1.435 161 c CA -0.794 55.637 56.329 0.170 0.000 1.712 161 c CB -1.127 41.505 42.510 0.203 0.000 2.741 161 c HN 0.351 nan 8.230 nan 0.000 0.562 162 S N -0.015 115.786 115.700 0.169 0.000 2.660 162 S HA -0.062 4.406 4.470 -0.002 0.000 0.223 162 S C 0.321 175.001 174.600 0.133 0.000 0.963 162 S CA -0.178 58.118 58.200 0.159 0.000 0.932 162 S CB -0.887 62.367 63.200 0.090 0.000 0.775 162 S HN 0.872 nan 8.310 nan 0.000 0.531 163 N N 1.638 120.436 118.700 0.163 0.000 2.395 163 N HA 0.132 4.871 4.740 -0.002 0.000 0.246 163 N C 0.129 175.704 175.510 0.109 0.000 1.246 163 N CA 0.022 53.143 53.050 0.120 0.000 0.879 163 N CB 0.084 38.645 38.487 0.122 0.000 1.098 163 N HN 0.069 nan 8.380 nan 0.000 0.444 164 T N 1.114 115.692 114.554 0.038 0.000 2.791 164 T HA -0.060 4.289 4.350 -0.002 0.000 0.323 164 T C 0.518 175.208 174.700 -0.016 0.000 1.082 164 T CA 0.415 62.518 62.100 0.004 0.000 1.084 164 T CB -0.206 68.649 68.868 -0.021 0.000 0.992 164 T HN 0.654 nan 8.240 nan 0.000 0.547 165 S N 0.998 116.673 115.700 -0.042 0.000 3.698 165 S HA -0.143 4.325 4.470 -0.002 0.000 0.338 165 S C -0.909 173.631 174.600 -0.100 0.000 1.089 165 S CA 0.645 58.792 58.200 -0.089 0.000 0.991 165 S CB -1.521 61.604 63.200 -0.125 0.000 0.909 165 S HN 0.659 nan 8.310 nan 0.000 0.485 166 Y N 1.055 121.258 120.300 -0.163 0.000 2.344 166 Y HA 0.496 5.045 4.550 -0.002 0.000 0.328 166 Y C -0.173 175.438 175.900 -0.481 0.000 1.067 166 Y CA -1.116 56.796 58.100 -0.313 0.000 1.247 166 Y CB 1.065 39.380 38.460 -0.242 0.000 1.113 166 Y HN 0.199 nan 8.280 nan 0.000 0.465 167 Q N 3.199 122.862 119.800 -0.229 0.000 2.245 167 Q HA 0.733 5.072 4.340 -0.002 0.000 0.256 167 Q C -1.319 174.455 176.000 -0.377 0.000 0.942 167 Q CA -0.184 55.553 55.803 -0.110 0.000 0.896 167 Q CB 1.988 30.627 28.738 -0.165 0.000 1.272 167 Q HN 0.382 nan 8.270 nan 0.000 0.442 168 F N -0.280 119.577 119.950 -0.154 0.000 2.675 168 F HA 0.924 5.450 4.527 -0.002 0.000 0.324 168 F C -0.216 175.187 175.800 -0.661 0.000 1.106 168 F CA -1.111 56.630 58.000 -0.432 0.000 0.970 168 F CB 1.339 39.972 39.000 -0.612 0.000 1.385 168 F HN 0.575 nan 8.300 nan 0.000 0.489 169 A N 0.111 122.633 122.820 -0.496 0.000 2.568 169 A HA 1.000 5.319 4.320 -0.002 0.000 0.291 169 A C -2.010 175.027 177.584 -0.911 0.000 1.159 169 A CA -0.396 51.107 52.037 -0.891 0.000 0.679 169 A CB 1.423 19.880 19.000 -0.905 0.000 1.285 169 A HN 1.628 nan 8.150 nan 0.000 0.428 170 A N -0.429 121.833 122.820 -0.930 0.000 2.491 170 A HA 0.647 4.966 4.320 -0.002 0.000 0.293 170 A C -1.236 176.325 177.584 -0.039 0.000 1.047 170 A CA 0.082 51.883 52.037 -0.394 0.000 0.735 170 A CB 1.110 19.783 19.000 -0.545 0.000 1.281 170 A HN 2.120 nan 8.150 nan 0.000 0.398 171 V N 0.371 120.411 119.914 0.210 0.000 2.462 171 V HA 0.554 4.673 4.120 -0.002 0.000 0.288 171 V C -0.231 175.750 176.094 -0.188 0.000 1.020 171 V CA -0.628 61.700 62.300 0.046 0.000 0.857 171 V CB 1.326 33.134 31.823 -0.025 0.000 1.013 171 V HN 0.927 nan 8.190 nan 0.000 0.431 172 Q N 4.916 124.376 119.800 -0.567 0.000 2.307 172 Q HA 0.431 4.770 4.340 -0.002 0.000 0.259 172 Q C -1.284 174.493 176.000 -0.372 0.000 0.998 172 Q CA -0.342 54.810 55.803 -1.085 0.000 0.923 172 Q CB 1.212 29.408 28.738 -0.904 0.000 1.196 172 Q HN 0.881 nan 8.270 nan 0.000 0.416 173 F N 2.267 121.984 119.950 -0.388 0.000 2.480 173 F HA 0.661 5.187 4.527 -0.002 0.000 0.329 173 F C -0.066 175.601 175.800 -0.222 0.000 1.091 173 F CA -0.470 57.399 58.000 -0.218 0.000 0.972 173 F CB 1.442 40.424 39.000 -0.031 0.000 1.150 173 F HN 0.503 nan 8.300 nan 0.000 0.467 174 S N 1.034 116.617 115.700 -0.195 0.000 3.972 174 S HA 0.243 4.712 4.470 -0.002 0.000 0.190 174 S C 0.741 175.235 174.600 -0.177 0.000 1.204 174 S CA 0.357 58.419 58.200 -0.230 0.000 1.285 174 S CB 0.551 63.598 63.200 -0.256 0.000 1.849 174 S HN 0.562 nan 8.310 nan 0.000 0.762 175 T N 2.371 116.793 114.554 -0.221 0.000 3.051 175 T HA 0.422 4.770 4.350 -0.002 0.000 0.255 175 T C 0.689 175.164 174.700 -0.375 0.000 1.085 175 T CA 0.872 62.845 62.100 -0.212 0.000 1.109 175 T CB -0.255 68.526 68.868 -0.146 0.000 0.921 175 T HN 0.731 nan 8.240 nan 0.000 0.488 176 S N -0.113 115.299 115.700 -0.480 0.000 2.811 176 S HA 0.785 5.254 4.470 -0.002 0.000 0.311 176 S C -1.617 172.460 174.600 -0.870 0.000 1.152 176 S CA -1.059 56.752 58.200 -0.648 0.000 0.864 176 S CB 1.234 64.254 63.200 -0.300 0.000 1.226 176 S HN 0.261 nan 8.310 nan 0.000 0.541 177 Y N 0.021 120.187 120.300 -0.223 0.000 2.576 177 Y HA 0.774 5.323 4.550 -0.001 0.000 0.346 177 Y C -0.421 175.217 175.900 -0.436 0.000 1.018 177 Y CA -1.051 56.794 58.100 -0.425 0.000 1.050 177 Y CB 1.963 39.925 38.460 -0.829 0.000 1.280 177 Y HN 0.968 nan 8.280 nan 0.000 0.474 178 K N -1.505 118.740 120.400 -0.259 0.000 2.569 178 K HA 0.470 4.789 4.320 -0.002 0.000 0.259 178 K C -1.613 174.947 176.600 -0.066 0.000 0.932 178 K CA -0.945 55.268 56.287 -0.122 0.000 0.833 178 K CB 1.496 33.973 32.500 -0.038 0.000 1.340 178 K HN 0.609 nan 8.250 nan 0.000 0.429 179 T N 0.630 115.211 114.554 0.045 0.000 2.738 179 T HA 0.135 4.483 4.350 -0.002 0.000 0.294 179 T C 0.729 175.466 174.700 0.062 0.000 0.914 179 T CA -0.628 61.500 62.100 0.048 0.000 1.052 179 T CB 0.883 69.801 68.868 0.084 0.000 0.897 179 T HN 0.593 nan 8.240 nan 0.000 0.522 180 E N 2.207 122.452 120.200 0.074 0.000 2.038 180 E HA -0.049 4.300 4.350 -0.002 0.000 0.195 180 E C 0.413 177.158 176.600 0.242 0.000 1.000 180 E CA 1.361 57.871 56.400 0.184 0.000 0.803 180 E CB -0.095 29.786 29.700 0.302 0.000 0.750 180 E HN 0.894 nan 8.360 nan 0.000 0.448 181 F N 0.243 120.251 119.950 0.098 0.000 2.585 181 F HA 0.467 4.993 4.527 -0.002 0.000 0.319 181 F C -0.814 174.995 175.800 0.014 0.000 1.165 181 F CA -1.555 56.491 58.000 0.077 0.000 0.949 181 F CB 1.184 40.242 39.000 0.098 0.000 1.218 181 F HN -0.366 nan 8.300 nan 0.000 0.453 182 D N 2.565 123.098 120.400 0.222 0.000 2.411 182 D HA 0.170 4.809 4.640 -0.002 0.000 0.251 182 D C 0.902 177.353 176.300 0.252 0.000 1.201 182 D CA -0.305 53.747 54.000 0.087 0.000 0.996 182 D CB 0.654 41.528 40.800 0.124 0.000 1.101 182 D HN 0.454 nan 8.370 nan 0.000 0.504 183 F N 0.597 120.703 119.950 0.260 0.000 2.146 183 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 183 F C 2.649 178.632 175.800 0.306 0.000 1.096 183 F CA 0.774 58.977 58.000 0.339 0.000 1.275 183 F CB -0.799 38.342 39.000 0.235 0.000 1.008 183 F HN 0.154 nan 8.300 nan 0.000 0.480 184 S N -0.087 115.847 115.700 0.390 0.000 2.369 184 S HA -0.275 4.194 4.470 -0.002 0.000 0.225 184 S C 1.502 176.225 174.600 0.205 0.000 1.043 184 S CA 2.092 60.438 58.200 0.243 0.000 1.074 184 S CB -0.599 62.710 63.200 0.181 0.000 0.962 184 S HN 0.377 nan 8.310 nan 0.000 0.433 185 D N -0.913 119.621 120.400 0.223 0.000 2.355 185 D HA 0.096 4.735 4.640 -0.002 0.000 0.218 185 D C 1.286 177.693 176.300 0.179 0.000 1.004 185 D CA 0.071 54.172 54.000 0.169 0.000 0.880 185 D CB -0.002 40.896 40.800 0.163 0.000 0.911 185 D HN 0.545 nan 8.370 nan 0.000 0.528 186 Y N 0.622 121.023 120.300 0.167 0.000 2.130 186 Y HA -0.139 4.410 4.550 -0.002 0.000 0.287 186 Y C 1.375 177.318 175.900 0.072 0.000 1.124 186 Y CA 0.891 59.071 58.100 0.134 0.000 1.118 186 Y CB 0.070 38.753 38.460 0.372 0.000 0.994 186 Y HN -0.155 nan 8.280 nan 0.000 0.497 187 V N 2.101 121.819 119.914 -0.327 0.000 3.478 187 V HA 0.015 4.134 4.120 -0.002 0.000 0.323 187 V C 1.333 177.312 176.094 -0.190 0.000 1.241 187 V CA 0.977 63.023 62.300 -0.422 0.000 1.274 187 V CB -0.775 30.895 31.823 -0.255 0.000 1.115 187 V HN 0.388 nan 8.190 nan 0.000 0.424 188 K N 1.354 121.676 120.400 -0.129 0.000 2.262 188 K HA 0.202 4.521 4.320 -0.002 0.000 0.200 188 K C 1.429 177.981 176.600 -0.079 0.000 1.058 188 K CA 0.060 56.306 56.287 -0.067 0.000 0.974 188 K CB 0.503 32.994 32.500 -0.014 0.000 0.910 188 K HN 0.353 nan 8.250 nan 0.000 0.484 189 R N 1.526 121.967 120.500 -0.099 0.000 2.674 189 R HA 0.165 4.503 4.340 -0.002 0.000 0.270 189 R C -1.232 174.993 176.300 -0.124 0.000 1.492 189 R CA -0.255 55.790 56.100 -0.091 0.000 1.624 189 R CB 0.523 30.786 30.300 -0.063 0.000 1.307 189 R HN -0.057 nan 8.270 nan 0.000 0.683 190 K N 1.961 122.261 120.400 -0.166 0.000 2.258 190 K HA -0.113 4.206 4.320 -0.002 0.000 0.266 190 K C -0.871 175.674 176.600 -0.091 0.000 1.204 190 K CA 0.957 57.138 56.287 -0.177 0.000 1.206 190 K CB -0.030 32.351 32.500 -0.198 0.000 0.854 190 K HN 0.346 nan 8.250 nan 0.000 0.453 191 D N 2.297 122.648 120.400 -0.081 0.000 2.266 191 D HA 0.010 4.649 4.640 -0.002 0.000 0.174 191 D C -2.578 173.662 176.300 -0.101 0.000 1.096 191 D CA -0.879 53.082 54.000 -0.065 0.000 0.853 191 D CB 1.062 41.824 40.800 -0.063 0.000 3.128 191 D HN 0.103 nan 8.370 nan 0.000 0.484 192 P HA 0.173 nan 4.420 nan 0.000 0.286 192 P C -0.656 176.580 177.300 -0.106 0.000 1.577 192 P CA 0.432 63.463 63.100 -0.116 0.000 0.805 192 P CB -0.017 31.632 31.700 -0.086 0.000 1.706 193 D N -1.399 118.942 120.400 -0.099 0.000 2.497 193 D HA 0.184 4.823 4.640 -0.002 0.000 0.256 193 D C 1.344 177.596 176.300 -0.080 0.000 1.273 193 D CA -0.121 53.832 54.000 -0.079 0.000 0.812 193 D CB 0.472 41.233 40.800 -0.065 0.000 1.190 193 D HN 0.086 nan 8.370 nan 0.000 0.524 194 A N -0.058 122.703 122.820 -0.098 0.000 2.390 194 A HA 0.329 4.648 4.320 -0.002 0.000 0.225 194 A C 1.271 178.792 177.584 -0.104 0.000 1.232 194 A CA -0.024 51.958 52.037 -0.093 0.000 0.964 194 A CB 0.150 19.099 19.000 -0.084 0.000 1.064 194 A HN 0.140 nan 8.150 nan 0.000 0.525 195 L N -0.519 120.615 121.223 -0.148 0.000 2.616 195 L HA 0.328 4.667 4.340 -0.002 0.000 0.229 195 L C 0.506 177.387 176.870 0.019 0.000 1.110 195 L CA 0.339 55.086 54.840 -0.155 0.000 0.884 195 L CB 0.340 42.024 42.059 -0.624 0.000 1.115 195 L HN 0.235 nan 8.230 nan 0.000 0.481 196 L N 0.864 122.082 121.223 -0.008 0.000 3.094 196 L HA 0.138 4.477 4.340 -0.002 0.000 0.254 196 L C 1.680 178.544 176.870 -0.010 0.000 1.298 196 L CA -0.242 54.626 54.840 0.046 0.000 1.050 196 L CB -0.025 42.039 42.059 0.009 0.000 1.420 196 L HN 0.156 nan 8.230 nan 0.000 0.548 197 K N -0.714 119.632 120.400 -0.090 0.000 2.026 197 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 197 K C 0.505 176.848 176.600 -0.428 0.000 1.048 197 K CA 1.454 57.558 56.287 -0.305 0.000 0.929 197 K CB -0.171 32.056 32.500 -0.455 0.000 0.713 197 K HN 0.374 nan 8.250 nan 0.000 0.439 198 H N 0.999 120.127 119.070 0.097 0.000 2.528 198 H HA 0.306 4.861 4.556 -0.002 0.000 0.256 198 H C -0.633 174.767 175.328 0.121 0.000 1.204 198 H CA -0.855 55.249 56.048 0.093 0.000 0.955 198 H CB 0.171 29.977 29.762 0.073 0.000 1.817 198 H HN -0.127 nan 8.280 nan 0.000 0.579 199 V N 1.694 121.744 119.914 0.226 0.000 2.555 199 V HA 0.120 4.239 4.120 -0.002 0.000 0.286 199 V C 0.536 176.793 176.094 0.272 0.000 1.044 199 V CA 0.054 62.525 62.300 0.285 0.000 1.026 199 V CB 0.996 33.017 31.823 0.330 0.000 0.981 199 V HN 0.291 nan 8.190 nan 0.000 0.480 200 K N 3.924 124.444 120.400 0.201 0.000 2.545 200 K HA 0.379 4.698 4.320 -0.002 0.000 0.252 200 K C -0.718 175.835 176.600 -0.078 0.000 0.948 200 K CA -0.762 55.515 56.287 -0.016 0.000 0.827 200 K CB 1.286 33.737 32.500 -0.082 0.000 1.128 200 K HN 0.869 nan 8.250 nan 0.000 0.429 201 H N 4.707 123.703 119.070 -0.123 0.000 3.253 201 H HA 0.011 4.566 4.556 -0.002 0.000 0.250 201 H C 0.695 175.845 175.328 -0.295 0.000 1.051 201 H CA 0.145 55.904 56.048 -0.481 0.000 1.458 201 H CB -0.028 29.328 29.762 -0.677 0.000 1.549 201 H HN 0.556 nan 8.280 nan 0.000 0.506 202 M N 2.573 122.039 119.600 -0.224 0.000 2.099 202 M HA -0.055 4.424 4.480 -0.002 0.000 0.262 202 M C 0.934 177.133 176.300 -0.168 0.000 1.067 202 M CA 0.823 56.014 55.300 -0.181 0.000 1.124 202 M CB -0.019 32.477 32.600 -0.174 0.000 1.353 202 M HN 0.508 nan 8.290 nan 0.000 0.410 203 L N 0.882 121.986 121.223 -0.198 0.000 3.597 203 L HA -0.244 4.095 4.340 -0.002 0.000 0.440 203 L C -0.017 176.774 176.870 -0.131 0.000 1.277 203 L CA -0.238 54.502 54.840 -0.165 0.000 0.852 203 L CB -2.261 39.721 42.059 -0.127 0.000 1.708 203 L HN 0.359 nan 8.230 nan 0.000 0.885 204 L N -1.051 120.086 121.223 -0.143 0.000 2.694 204 L HA 0.475 4.814 4.340 -0.002 0.000 0.198 204 L C 1.238 178.041 176.870 -0.111 0.000 1.903 204 L CA -0.834 53.936 54.840 -0.116 0.000 2.945 204 L CB 0.037 42.024 42.059 -0.119 0.000 2.882 204 L HN 0.069 nan 8.230 nan 0.000 0.702 205 L N -0.776 120.386 121.223 -0.101 0.000 2.859 205 L HA 0.259 4.597 4.340 -0.002 0.000 0.181 205 L C -0.258 176.567 176.870 -0.075 0.000 1.196 205 L CA -0.011 54.784 54.840 -0.075 0.000 1.062 205 L CB 0.157 42.188 42.059 -0.047 0.000 1.961 205 L HN 0.456 nan 8.230 nan 0.000 0.507 206 T N 0.105 114.659 114.554 0.000 0.000 3.446 206 T HA 0.171 4.520 4.350 -0.002 0.000 0.289 206 T C -0.382 174.475 174.700 0.261 0.000 1.203 206 T CA -0.469 61.691 62.100 0.100 0.000 1.645 206 T CB -0.324 68.583 68.868 0.064 0.000 0.841 206 T HN 0.346 nan 8.240 nan 0.000 0.617 207 N N 2.061 120.916 118.700 0.258 0.000 2.671 207 N HA 0.033 4.772 4.740 -0.002 0.000 0.274 207 N C 1.018 176.669 175.510 0.236 0.000 1.188 207 N CA 0.025 53.228 53.050 0.255 0.000 1.065 207 N CB 0.919 39.518 38.487 0.186 0.000 1.415 207 N HN 0.369 nan 8.380 nan 0.000 0.511 208 T N 0.855 115.497 114.554 0.147 0.000 2.708 208 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 208 T C 1.486 175.907 174.700 -0.465 0.000 1.037 208 T CA 1.307 63.211 62.100 -0.327 0.000 1.146 208 T CB -0.093 68.669 68.868 -0.176 0.000 0.865 208 T HN 0.352 nan 8.240 nan 0.000 0.435 209 F N 1.438 121.339 119.950 -0.082 0.000 2.060 209 F HA 0.103 4.629 4.527 -0.002 0.000 0.295 209 F C 2.806 178.530 175.800 -0.126 0.000 1.120 209 F CA 1.052 59.005 58.000 -0.077 0.000 1.205 209 F CB -1.168 37.865 39.000 0.055 0.000 0.986 209 F HN 0.212 nan 8.300 nan 0.000 0.470 210 G N -0.736 108.171 108.800 0.178 0.000 2.535 210 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.218 210 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.218 210 G C 1.690 176.367 174.900 -0.372 0.000 1.122 210 G CA 0.800 45.931 45.100 0.052 0.000 0.769 210 G HN 0.472 nan 8.290 nan 0.000 0.549 211 A N 0.777 123.434 122.820 -0.270 0.000 1.878 211 A HA 0.211 4.530 4.320 -0.002 0.000 0.213 211 A C 2.295 179.620 177.584 -0.432 0.000 1.192 211 A CA 0.765 52.528 52.037 -0.456 0.000 0.619 211 A CB -0.214 18.387 19.000 -0.664 0.000 0.837 211 A HN 0.315 nan 8.150 nan 0.000 0.446 212 I N 0.614 120.926 120.570 -0.429 0.000 2.286 212 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 212 I C 1.031 177.021 176.117 -0.211 0.000 1.115 212 I CA 0.994 62.092 61.300 -0.336 0.000 1.392 212 I CB -0.422 37.338 38.000 -0.400 0.000 1.065 212 I HN 0.281 nan 8.210 nan 0.000 0.418 213 N N -0.376 118.212 118.700 -0.187 0.000 2.449 213 N HA -0.107 4.632 4.740 -0.002 0.000 0.191 213 N C 1.150 176.561 175.510 -0.166 0.000 1.161 213 N CA 0.595 53.568 53.050 -0.129 0.000 0.863 213 N CB 0.084 38.530 38.487 -0.069 0.000 0.980 213 N HN 0.468 nan 8.380 nan 0.000 0.458 214 Y N 0.023 120.098 120.300 -0.376 0.000 2.559 214 Y HA 0.084 4.633 4.550 -0.002 0.000 0.279 214 Y C 1.922 177.638 175.900 -0.308 0.000 1.117 214 Y CA 0.254 58.123 58.100 -0.385 0.000 1.263 214 Y CB 0.171 38.280 38.460 -0.584 0.000 1.230 214 Y HN -0.186 nan 8.280 nan 0.000 0.528 215 V N 0.850 120.667 119.914 -0.162 0.000 2.407 215 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 215 V C 2.462 178.316 176.094 -0.400 0.000 1.055 215 V CA 1.670 63.755 62.300 -0.357 0.000 1.049 215 V CB -1.686 29.905 31.823 -0.385 0.000 0.662 215 V HN 0.482 nan 8.190 nan 0.000 0.455 216 A N 1.477 124.183 122.820 -0.190 0.000 1.819 216 A HA -0.204 4.115 4.320 -0.002 0.000 0.215 216 A C 2.570 180.112 177.584 -0.070 0.000 1.226 216 A CA 2.833 54.849 52.037 -0.035 0.000 0.608 216 A CB -1.425 17.567 19.000 -0.014 0.000 0.877 216 A HN 0.571 nan 8.150 nan 0.000 0.452 217 T N -1.817 112.655 114.554 -0.137 0.000 2.674 217 T HA -0.105 4.244 4.350 -0.002 0.000 0.265 217 T C 0.934 175.490 174.700 -0.239 0.000 1.039 217 T CA 1.640 63.647 62.100 -0.156 0.000 1.150 217 T CB -0.342 68.435 68.868 -0.152 0.000 0.864 217 T HN 0.426 nan 8.240 nan 0.000 0.427 218 E N 0.545 120.458 120.200 -0.479 0.000 2.830 218 E HA 0.445 4.794 4.350 -0.002 0.000 0.225 218 E C 0.074 176.384 176.600 -0.484 0.000 1.109 218 E CA -0.113 55.964 56.400 -0.539 0.000 1.392 218 E CB 1.145 30.402 29.700 -0.739 0.000 1.349 218 E HN 0.420 nan 8.360 nan 0.000 0.433 219 V N -0.914 118.822 119.914 -0.296 0.000 3.744 219 V HA -0.013 4.106 4.120 -0.002 0.000 0.183 219 V C 0.706 176.767 176.094 -0.055 0.000 1.397 219 V CA 0.024 62.181 62.300 -0.238 0.000 1.244 219 V CB 0.075 31.655 31.823 -0.406 0.000 1.227 219 V HN 0.210 nan 8.190 nan 0.000 0.569 220 F N 2.177 122.125 119.950 -0.003 0.000 2.816 220 F HA 0.286 4.812 4.527 -0.001 0.000 0.302 220 F C 1.276 177.112 175.800 0.060 0.000 1.178 220 F CA -0.255 57.789 58.000 0.074 0.000 1.421 220 F CB -0.780 38.250 39.000 0.051 0.000 1.114 220 F HN -0.006 nan 8.300 nan 0.000 0.573 221 R N 0.961 121.575 120.500 0.190 0.000 2.449 221 R HA -0.046 4.293 4.340 -0.002 0.000 0.296 221 R C 1.610 177.990 176.300 0.133 0.000 1.047 221 R CA 0.021 56.190 56.100 0.114 0.000 1.018 221 R CB 0.414 30.741 30.300 0.046 0.000 0.962 221 R HN 0.197 nan 8.270 nan 0.000 0.428 222 E N 3.042 123.298 120.200 0.095 0.000 2.147 222 E HA -0.319 4.030 4.350 -0.002 0.000 0.199 222 E C 1.465 178.113 176.600 0.080 0.000 1.005 222 E CA 1.904 58.349 56.400 0.075 0.000 0.810 222 E CB 0.110 29.832 29.700 0.036 0.000 0.736 222 E HN 0.668 nan 8.360 nan 0.000 0.460 223 E N -0.419 119.824 120.200 0.070 0.000 2.065 223 E HA -0.273 4.076 4.350 -0.002 0.000 0.201 223 E C 1.872 178.528 176.600 0.092 0.000 1.016 223 E CA 1.610 58.050 56.400 0.066 0.000 0.818 223 E CB -0.121 29.609 29.700 0.050 0.000 0.749 223 E HN 0.257 nan 8.360 nan 0.000 0.453 224 L N -0.656 120.641 121.223 0.123 0.000 1.943 224 L HA -0.082 4.257 4.340 -0.002 0.000 0.215 224 L C 1.758 178.755 176.870 0.211 0.000 1.074 224 L CA 2.226 57.165 54.840 0.164 0.000 0.759 224 L CB -0.433 41.736 42.059 0.183 0.000 0.888 224 L HN 0.398 nan 8.230 nan 0.000 0.433 225 G N -2.125 106.840 108.800 0.275 0.000 4.152 225 G HA2 0.453 4.412 3.960 -0.002 0.000 0.232 225 G HA3 0.453 4.412 3.960 -0.002 0.000 0.232 225 G C -0.762 174.166 174.900 0.045 0.000 3.663 225 G CA -0.150 45.075 45.100 0.209 0.000 0.661 225 G HN 0.433 nan 8.290 nan 0.000 0.251 226 A N 0.820 123.655 122.820 0.024 0.000 2.337 226 A HA 0.906 5.225 4.320 -0.002 0.000 0.329 226 A C 0.216 177.711 177.584 -0.149 0.000 1.146 226 A CA -0.782 51.154 52.037 -0.168 0.000 0.800 226 A CB 1.085 20.135 19.000 0.084 0.000 1.220 226 A HN 0.383 nan 8.150 nan 0.000 0.472 227 R N 2.648 123.018 120.500 -0.217 0.000 2.229 227 R HA 0.296 4.635 4.340 -0.002 0.000 0.328 227 R C -2.057 174.168 176.300 -0.124 0.000 1.009 227 R CA -1.563 54.448 56.100 -0.148 0.000 0.864 227 R CB 0.959 31.163 30.300 -0.159 0.000 1.085 227 R HN 0.462 nan 8.270 nan 0.000 0.453 228 P HA -0.214 nan 4.420 nan 0.000 0.213 228 P C 0.327 177.577 177.300 -0.083 0.000 1.170 228 P CA 1.236 64.289 63.100 -0.077 0.000 0.902 228 P CB 0.159 31.827 31.700 -0.054 0.000 0.789 229 D N -0.203 120.152 120.400 -0.075 0.000 2.885 229 D HA 0.321 4.960 4.640 -0.002 0.000 0.234 229 D C -0.542 175.707 176.300 -0.084 0.000 1.129 229 D CA 0.183 54.141 54.000 -0.071 0.000 0.991 229 D CB -0.970 39.795 40.800 -0.059 0.000 1.137 229 D HN 0.021 nan 8.370 nan 0.000 0.459 230 A N 0.294 123.054 122.820 -0.099 0.000 2.574 230 A HA 0.520 4.839 4.320 -0.002 0.000 0.297 230 A C -0.137 177.378 177.584 -0.113 0.000 1.062 230 A CA -0.770 51.203 52.037 -0.107 0.000 0.686 230 A CB 1.208 20.131 19.000 -0.129 0.000 1.285 230 A HN 0.096 nan 8.150 nan 0.000 0.403 231 T N 3.202 117.705 114.554 -0.085 0.000 2.761 231 T HA 0.305 4.654 4.350 -0.002 0.000 0.296 231 T C 0.269 174.913 174.700 -0.093 0.000 0.934 231 T CA -0.248 61.808 62.100 -0.073 0.000 1.091 231 T CB 0.287 69.141 68.868 -0.023 0.000 0.896 231 T HN 0.565 nan 8.240 nan 0.000 0.515 232 K N 3.401 123.686 120.400 -0.192 0.000 2.262 232 K HA 0.346 4.665 4.320 -0.002 0.000 0.288 232 K C -0.657 175.924 176.600 -0.031 0.000 1.090 232 K CA -0.499 55.578 56.287 -0.349 0.000 0.918 232 K CB 0.097 32.071 32.500 -0.877 0.000 1.139 232 K HN 0.242 nan 8.250 nan 0.000 0.462 233 V N 3.702 123.710 119.914 0.157 0.000 2.863 233 V HA 0.320 4.439 4.120 -0.002 0.000 0.307 233 V C -0.299 176.012 176.094 0.361 0.000 1.061 233 V CA -1.052 61.406 62.300 0.262 0.000 1.024 233 V CB 1.299 33.310 31.823 0.312 0.000 1.049 233 V HN 0.689 nan 8.190 nan 0.000 0.471 234 L N 4.223 125.633 121.223 0.311 0.000 2.406 234 L HA 0.544 4.883 4.340 -0.002 0.000 0.270 234 L C -0.772 176.291 176.870 0.322 0.000 0.982 234 L CA 0.092 55.091 54.840 0.266 0.000 0.843 234 L CB 1.313 43.484 42.059 0.187 0.000 1.225 234 L HN 0.437 nan 8.230 nan 0.000 0.412 235 I N 6.743 127.513 120.570 0.333 0.000 2.347 235 I HA 0.301 4.470 4.170 -0.002 0.000 0.283 235 I C -0.106 176.208 176.117 0.329 0.000 1.058 235 I CA -0.184 61.365 61.300 0.416 0.000 1.202 235 I CB 0.843 39.206 38.000 0.605 0.000 1.386 235 I HN 0.521 nan 8.210 nan 0.000 0.475 236 I N 7.025 127.750 120.570 0.259 0.000 2.395 236 I HA 0.338 4.507 4.170 -0.002 0.000 0.289 236 I C 0.095 176.352 176.117 0.233 0.000 1.023 236 I CA -0.268 61.145 61.300 0.188 0.000 1.350 236 I CB 0.951 38.973 38.000 0.037 0.000 1.409 236 I HN 0.290 nan 8.210 nan 0.000 0.507 237 I N 5.399 126.146 120.570 0.295 0.000 2.411 237 I HA 0.502 4.671 4.170 -0.002 0.000 0.284 237 I C -0.209 176.080 176.117 0.287 0.000 1.012 237 I CA -0.219 61.241 61.300 0.267 0.000 1.119 237 I CB 1.834 39.990 38.000 0.259 0.000 1.261 237 I HN 0.546 nan 8.210 nan 0.000 0.448 238 T N 2.284 116.963 114.554 0.208 0.000 2.893 238 T HA 0.093 4.442 4.350 -0.002 0.000 0.337 238 T C -0.097 174.650 174.700 0.079 0.000 1.587 238 T CA -0.607 61.588 62.100 0.157 0.000 1.066 238 T CB 1.311 70.394 68.868 0.358 0.000 1.414 238 T HN 0.755 nan 8.240 nan 0.000 0.488 239 D N 1.397 121.827 120.400 0.051 0.000 2.403 239 D HA 0.159 4.797 4.640 -0.002 0.000 0.227 239 D C 1.365 177.663 176.300 -0.003 0.000 0.995 239 D CA 1.038 55.070 54.000 0.055 0.000 0.928 239 D CB -0.777 40.094 40.800 0.118 0.000 0.887 239 D HN 1.363 nan 8.370 nan 0.000 0.529 240 G N 0.369 109.152 108.800 -0.029 0.000 2.256 240 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.272 240 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.272 240 G C -0.330 174.537 174.900 -0.054 0.000 1.076 240 G CA 0.188 45.224 45.100 -0.106 0.000 0.882 240 G HN 0.627 nan 8.290 nan 0.000 0.497 241 E N -0.055 120.146 120.200 0.001 0.000 2.279 241 E HA 0.649 4.998 4.350 -0.002 0.000 0.252 241 E C 0.316 176.946 176.600 0.050 0.000 0.894 241 E CA -0.276 56.113 56.400 -0.018 0.000 0.785 241 E CB 0.853 30.463 29.700 -0.149 0.000 1.237 241 E HN 0.821 nan 8.360 nan 0.000 0.418 242 A N 2.654 125.538 122.820 0.107 0.000 2.316 242 A HA 0.367 4.686 4.320 -0.002 0.000 0.284 242 A C 0.805 178.470 177.584 0.134 0.000 1.115 242 A CA -0.179 51.974 52.037 0.194 0.000 0.812 242 A CB 0.821 20.041 19.000 0.368 0.000 1.064 242 A HN 0.699 nan 8.150 nan 0.000 0.489 243 T N -1.641 112.997 114.554 0.140 0.000 3.092 243 T HA 0.367 4.716 4.350 -0.002 0.000 0.258 243 T C -0.263 174.489 174.700 0.086 0.000 1.031 243 T CA 0.363 62.511 62.100 0.080 0.000 0.925 243 T CB -0.539 68.359 68.868 0.050 0.000 1.036 243 T HN 0.812 nan 8.240 nan 0.000 0.544 244 D N 0.247 120.728 120.400 0.135 0.000 2.648 244 D HA 0.308 4.947 4.640 -0.002 0.000 0.244 244 D C -1.341 174.966 176.300 0.012 0.000 1.244 244 D CA -0.650 53.396 54.000 0.077 0.000 0.772 244 D CB 0.978 41.833 40.800 0.092 0.000 1.379 244 D HN 0.120 nan 8.370 nan 0.000 0.428 245 S N -0.390 115.194 115.700 -0.193 0.000 2.532 245 S HA 0.758 5.227 4.470 -0.002 0.000 0.318 245 S C 0.307 174.501 174.600 -0.676 0.000 1.083 245 S CA -0.316 57.551 58.200 -0.555 0.000 1.131 245 S CB 0.915 63.927 63.200 -0.313 0.000 0.973 245 S HN 0.809 nan 8.310 nan 0.000 0.468 246 G N 1.684 109.709 108.800 -1.291 0.000 3.008 246 G HA2 0.646 4.605 3.960 -0.002 0.000 0.181 246 G HA3 0.646 4.605 3.960 -0.002 0.000 0.181 246 G C -0.998 173.683 174.900 -0.366 0.000 1.309 246 G CA -0.845 43.945 45.100 -0.517 0.000 1.009 246 G HN 0.636 nan 8.290 nan 0.000 0.584 247 N N -0.719 118.032 118.700 0.085 0.000 2.369 247 N HA 0.234 4.973 4.740 -0.002 0.000 0.287 247 N C 0.194 175.846 175.510 0.237 0.000 1.067 247 N CA -0.673 52.488 53.050 0.185 0.000 0.888 247 N CB 1.892 40.416 38.487 0.061 0.000 1.616 247 N HN 0.484 nan 8.380 nan 0.000 0.482 248 I N -1.350 119.380 120.570 0.266 0.000 3.904 248 I HA 0.379 4.548 4.170 -0.002 0.000 0.333 248 I C 0.168 176.350 176.117 0.108 0.000 1.361 248 I CA -0.161 61.237 61.300 0.162 0.000 1.116 248 I CB 0.246 38.341 38.000 0.158 0.000 1.028 248 I HN 0.129 nan 8.210 nan 0.000 0.398 249 D N 2.842 123.301 120.400 0.098 0.000 2.265 249 D HA -0.132 4.507 4.640 -0.002 0.000 0.208 249 D C 2.243 178.574 176.300 0.052 0.000 0.977 249 D CA 1.446 55.488 54.000 0.069 0.000 0.871 249 D CB 0.207 41.040 40.800 0.055 0.000 0.925 249 D HN 0.586 nan 8.370 nan 0.000 0.485 250 A N -0.293 122.555 122.820 0.047 0.000 2.248 250 A HA 0.280 4.599 4.320 -0.002 0.000 0.210 250 A C 1.395 179.001 177.584 0.036 0.000 1.174 250 A CA 1.277 53.334 52.037 0.032 0.000 0.750 250 A CB 0.058 19.069 19.000 0.019 0.000 0.780 250 A HN 0.160 nan 8.150 nan 0.000 0.478 251 A N -1.525 121.324 122.820 0.048 0.000 2.683 251 A HA 0.324 4.643 4.320 -0.002 0.000 0.207 251 A C 0.962 178.586 177.584 0.067 0.000 0.945 251 A CA -0.218 51.855 52.037 0.061 0.000 1.233 251 A CB -0.035 19.005 19.000 0.067 0.000 1.227 251 A HN 0.045 nan 8.150 nan 0.000 0.470 252 K N 1.135 121.573 120.400 0.063 0.000 2.519 252 K HA -0.139 4.180 4.320 -0.002 0.000 0.196 252 K C 0.993 177.630 176.600 0.062 0.000 1.041 252 K CA 1.573 57.901 56.287 0.070 0.000 0.954 252 K CB 0.073 32.612 32.500 0.065 0.000 0.774 252 K HN 0.843 nan 8.250 nan 0.000 0.480 253 D N -0.424 120.007 120.400 0.052 0.000 2.305 253 D HA -0.055 4.584 4.640 -0.002 0.000 0.206 253 D C 1.007 177.330 176.300 0.039 0.000 0.974 253 D CA -0.018 54.005 54.000 0.038 0.000 0.871 253 D CB -0.227 40.588 40.800 0.024 0.000 0.947 253 D HN 0.059 nan 8.370 nan 0.000 0.516 254 I N 1.428 122.035 120.570 0.062 0.000 2.692 254 I HA -0.008 4.160 4.170 -0.002 0.000 0.284 254 I C 0.801 176.957 176.117 0.065 0.000 1.159 254 I CA -0.365 60.983 61.300 0.080 0.000 1.423 254 I CB 0.919 39.015 38.000 0.160 0.000 1.380 254 I HN -0.176 nan 8.210 nan 0.000 0.580 255 I N 6.735 127.333 120.570 0.046 0.000 2.471 255 I HA 0.038 4.206 4.170 -0.002 0.000 0.294 255 I C 0.656 176.753 176.117 -0.033 0.000 1.123 255 I CA 0.118 61.398 61.300 -0.032 0.000 1.336 255 I CB -0.394 37.592 38.000 -0.024 0.000 1.430 255 I HN 0.540 nan 8.210 nan 0.000 0.533 256 R N 5.056 125.535 120.500 -0.034 0.000 2.615 256 R HA 0.339 4.678 4.340 -0.002 0.000 0.270 256 R C -1.099 175.155 176.300 -0.076 0.000 1.081 256 R CA 0.005 56.168 56.100 0.105 0.000 1.154 256 R CB 0.676 31.174 30.300 0.330 0.000 1.063 256 R HN 0.393 nan 8.270 nan 0.000 0.519 257 Y N 1.067 121.525 120.300 0.263 0.000 2.713 257 Y HA 0.220 4.769 4.550 -0.002 0.000 0.276 257 Y C -0.816 175.258 175.900 0.289 0.000 1.047 257 Y CA -0.565 57.659 58.100 0.207 0.000 1.215 257 Y CB 0.477 39.013 38.460 0.127 0.000 1.134 257 Y HN 0.484 nan 8.280 nan 0.000 0.577 258 I N 4.318 125.226 120.570 0.564 0.000 2.496 258 I HA 0.407 4.576 4.170 -0.002 0.000 0.285 258 I C -0.225 176.058 176.117 0.277 0.000 1.080 258 I CA -0.386 61.119 61.300 0.342 0.000 1.404 258 I CB 0.374 38.528 38.000 0.257 0.000 1.403 258 I HN 0.389 nan 8.210 nan 0.000 0.539 259 I N 6.214 126.894 120.570 0.183 0.000 2.411 259 I HA 0.568 4.737 4.170 -0.002 0.000 0.284 259 I C 0.519 176.683 176.117 0.077 0.000 1.012 259 I CA -0.718 60.658 61.300 0.126 0.000 1.119 259 I CB 1.078 39.115 38.000 0.063 0.000 1.261 259 I HN 0.565 nan 8.210 nan 0.000 0.448 260 G N 3.820 112.650 108.800 0.050 0.000 2.699 260 G HA2 0.370 4.329 3.960 -0.002 0.000 0.246 260 G HA3 0.370 4.329 3.960 -0.002 0.000 0.246 260 G C -0.074 174.771 174.900 -0.091 0.000 1.219 260 G CA 0.046 45.168 45.100 0.038 0.000 0.866 260 G HN 0.819 nan 8.290 nan 0.000 0.572 261 I N -1.671 118.860 120.570 -0.064 0.000 5.073 261 I HA 0.232 4.401 4.170 -0.002 0.000 0.397 261 I C 1.492 177.561 176.117 -0.080 0.000 1.013 261 I CA 1.104 62.283 61.300 -0.202 0.000 1.553 261 I CB -0.307 37.532 38.000 -0.268 0.000 2.453 261 I HN 0.719 nan 8.210 nan 0.000 0.775 262 G N 0.454 109.272 108.800 0.030 0.000 3.152 262 G HA2 0.183 4.142 3.960 -0.002 0.000 0.157 262 G HA3 0.183 4.142 3.960 -0.002 0.000 0.157 262 G C 0.782 175.684 174.900 0.002 0.000 1.786 262 G CA 0.747 45.881 45.100 0.057 0.000 1.055 262 G HN 0.074 nan 8.290 nan 0.000 0.528 263 K N -1.911 118.464 120.400 -0.042 0.000 2.658 263 K HA 0.063 4.382 4.320 -0.002 0.000 0.202 263 K C 2.032 178.566 176.600 -0.110 0.000 1.563 263 K CA 0.039 56.246 56.287 -0.134 0.000 1.129 263 K CB -0.257 32.094 32.500 -0.248 0.000 1.507 263 K HN 0.521 nan 8.250 nan 0.000 0.581 264 H N -0.032 119.073 119.070 0.059 0.000 2.390 264 H HA -0.149 4.406 4.556 -0.002 0.000 0.298 264 H C 0.775 176.189 175.328 0.144 0.000 1.106 264 H CA 0.851 56.943 56.048 0.074 0.000 1.297 264 H CB -0.242 29.554 29.762 0.057 0.000 1.375 264 H HN 0.005 nan 8.280 nan 0.000 0.509 265 F N 3.340 123.339 119.950 0.082 0.000 2.588 265 F HA -0.023 4.503 4.527 -0.002 0.000 0.367 265 F C 1.206 177.001 175.800 -0.007 0.000 1.228 265 F CA 0.313 58.324 58.000 0.019 0.000 1.289 265 F CB -0.775 38.222 39.000 -0.005 0.000 1.738 265 F HN 0.160 nan 8.300 nan 0.000 0.680 266 Q N 0.918 120.820 119.800 0.169 0.000 2.612 266 Q HA 0.116 4.455 4.340 -0.002 0.000 0.193 266 Q C 0.471 176.489 176.000 0.029 0.000 0.828 266 Q CA 0.378 56.184 55.803 0.005 0.000 0.851 266 Q CB 0.620 29.355 28.738 -0.005 0.000 1.178 266 Q HN 0.431 nan 8.270 nan 0.000 0.634 267 T N -0.924 113.665 114.554 0.059 0.000 2.899 267 T HA 0.229 4.578 4.350 -0.002 0.000 0.284 267 T C 0.568 175.316 174.700 0.082 0.000 1.004 267 T CA -0.548 61.584 62.100 0.054 0.000 1.043 267 T CB 1.597 70.488 68.868 0.039 0.000 1.013 267 T HN 0.252 nan 8.240 nan 0.000 0.518 268 K N 0.572 121.016 120.400 0.072 0.000 2.116 268 K HA -0.089 4.230 4.320 -0.002 0.000 0.203 268 K C 1.982 178.620 176.600 0.063 0.000 1.052 268 K CA 1.052 57.389 56.287 0.084 0.000 0.952 268 K CB -0.135 32.414 32.500 0.081 0.000 0.729 268 K HN 0.767 nan 8.250 nan 0.000 0.446 269 E N 0.035 120.264 120.200 0.048 0.000 2.187 269 E HA -0.197 4.152 4.350 -0.002 0.000 0.199 269 E C 1.550 178.173 176.600 0.037 0.000 1.004 269 E CA 1.780 58.202 56.400 0.037 0.000 0.813 269 E CB 0.079 29.797 29.700 0.030 0.000 0.736 269 E HN 0.271 nan 8.360 nan 0.000 0.468 270 S N -0.582 115.146 115.700 0.047 0.000 2.891 270 S HA 0.057 4.526 4.470 -0.002 0.000 0.247 270 S C 0.469 175.098 174.600 0.049 0.000 1.063 270 S CA -0.282 57.946 58.200 0.046 0.000 0.857 270 S CB 0.466 63.699 63.200 0.055 0.000 0.800 270 S HN 0.014 nan 8.310 nan 0.000 0.540 271 Q N 1.625 121.467 119.800 0.070 0.000 2.361 271 Q HA 0.385 4.724 4.340 -0.002 0.000 0.250 271 Q C -0.208 175.815 176.000 0.038 0.000 1.023 271 Q CA 0.427 56.269 55.803 0.064 0.000 0.915 271 Q CB 1.036 29.869 28.738 0.159 0.000 1.238 271 Q HN 0.558 nan 8.270 nan 0.000 0.451 272 E N 0.201 120.386 120.200 -0.025 0.000 2.641 272 E HA 0.017 4.366 4.350 -0.002 0.000 0.201 272 E C 0.564 177.087 176.600 -0.128 0.000 0.921 272 E CA 0.213 56.601 56.400 -0.020 0.000 1.551 272 E CB 0.767 30.497 29.700 0.051 0.000 1.640 272 E HN 0.384 nan 8.360 nan 0.000 0.906 273 T N 2.250 116.706 114.554 -0.163 0.000 3.077 273 T HA -0.043 4.306 4.350 -0.002 0.000 0.269 273 T C 1.426 175.830 174.700 -0.494 0.000 1.146 273 T CA 0.482 62.409 62.100 -0.288 0.000 1.091 273 T CB 0.062 68.839 68.868 -0.151 0.000 0.892 273 T HN 0.039 nan 8.240 nan 0.000 0.533 274 L N 0.364 121.312 121.223 -0.457 0.000 2.478 274 L HA 0.065 4.404 4.340 -0.002 0.000 0.223 274 L C 1.544 178.120 176.870 -0.491 0.000 1.140 274 L CA 1.683 56.209 54.840 -0.523 0.000 0.842 274 L CB -0.634 40.940 42.059 -0.809 0.000 0.953 274 L HN 0.456 nan 8.230 nan 0.000 0.452 275 H N -1.971 116.901 119.070 -0.329 0.000 2.582 275 H HA 0.034 4.589 4.556 -0.002 0.000 0.269 275 H C 1.871 176.985 175.328 -0.357 0.000 0.962 275 H CA -0.117 55.756 56.048 -0.290 0.000 1.230 275 H CB 0.723 30.384 29.762 -0.169 0.000 1.445 275 H HN -0.022 nan 8.280 nan 0.000 0.528 276 K N 0.936 121.105 120.400 -0.386 0.000 2.044 276 K HA -0.130 4.189 4.320 -0.002 0.000 0.210 276 K C 0.892 177.218 176.600 -0.457 0.000 1.049 276 K CA 1.361 57.349 56.287 -0.498 0.000 0.927 276 K CB -0.321 31.697 32.500 -0.803 0.000 0.713 276 K HN 0.359 nan 8.250 nan 0.000 0.443 277 F N 0.731 120.585 119.950 -0.160 0.000 2.692 277 F HA 0.249 4.775 4.527 -0.002 0.000 0.303 277 F C 0.944 176.593 175.800 -0.252 0.000 1.114 277 F CA -0.788 57.117 58.000 -0.158 0.000 1.361 277 F CB -0.040 38.861 39.000 -0.166 0.000 1.063 277 F HN -0.174 nan 8.300 nan 0.000 0.550 278 A N 0.126 122.754 122.820 -0.320 0.000 2.371 278 A HA 0.485 4.804 4.320 -0.002 0.000 0.257 278 A C 0.741 178.271 177.584 -0.090 0.000 1.089 278 A CA -0.101 51.552 52.037 -0.641 0.000 0.794 278 A CB 0.541 19.252 19.000 -0.481 0.000 1.029 278 A HN 0.274 nan 8.150 nan 0.000 0.488 279 S N 0.899 116.779 115.700 0.300 0.000 3.049 279 S HA 0.176 4.645 4.470 -0.002 0.000 0.182 279 S C 0.623 175.363 174.600 0.234 0.000 0.725 279 S CA 0.198 58.596 58.200 0.330 0.000 0.811 279 S CB -0.207 63.225 63.200 0.386 0.000 0.801 279 S HN 0.705 nan 8.310 nan 0.000 0.627 280 K N 1.634 122.210 120.400 0.292 0.000 2.090 280 K HA 0.446 4.765 4.320 -0.002 0.000 0.250 280 K C -2.680 174.037 176.600 0.195 0.000 1.004 280 K CA -1.818 54.577 56.287 0.181 0.000 0.919 280 K CB -0.099 32.475 32.500 0.123 0.000 1.045 280 K HN 0.057 nan 8.250 nan 0.000 0.471 281 P HA -0.149 nan 4.420 nan 0.000 0.267 281 P C -1.069 176.311 177.300 0.134 0.000 1.175 281 P CA 0.259 63.416 63.100 0.096 0.000 0.763 281 P CB 0.286 32.027 31.700 0.069 0.000 0.795 282 A N 2.158 125.043 122.820 0.108 0.000 2.509 282 A HA 0.162 4.481 4.320 -0.002 0.000 0.282 282 A C 1.195 178.863 177.584 0.140 0.000 1.159 282 A CA 1.033 53.154 52.037 0.139 0.000 0.863 282 A CB -0.822 18.239 19.000 0.103 0.000 1.029 282 A HN 0.504 nan 8.150 nan 0.000 0.542 283 S N 1.576 117.385 115.700 0.181 0.000 3.385 283 S HA 0.250 4.719 4.470 -0.002 0.000 0.176 283 S C 0.613 175.316 174.600 0.171 0.000 0.851 283 S CA 0.083 58.373 58.200 0.150 0.000 1.039 283 S CB 0.327 63.607 63.200 0.133 0.000 1.241 283 S HN 0.652 nan 8.310 nan 0.000 0.859 284 E N 0.320 120.632 120.200 0.187 0.000 2.939 284 E HA 0.284 4.633 4.350 -0.002 0.000 0.215 284 E C -0.278 176.480 176.600 0.264 0.000 1.025 284 E CA -0.182 56.334 56.400 0.192 0.000 1.259 284 E CB 0.458 30.244 29.700 0.145 0.000 1.228 284 E HN 0.512 nan 8.360 nan 0.000 0.443 285 F N 0.202 120.253 119.950 0.168 0.000 2.419 285 F HA 0.126 4.652 4.527 -0.002 0.000 0.283 285 F C 0.522 176.428 175.800 0.178 0.000 1.044 285 F CA 0.257 58.368 58.000 0.185 0.000 1.376 285 F CB 1.101 40.188 39.000 0.144 0.000 1.131 285 F HN -0.184 nan 8.300 nan 0.000 0.585 286 V N 2.337 122.498 119.914 0.412 0.000 2.445 286 V HA 0.294 4.412 4.120 -0.002 0.000 0.283 286 V C -0.616 175.642 176.094 0.273 0.000 1.014 286 V CA -0.721 61.760 62.300 0.302 0.000 0.852 286 V CB 1.355 33.298 31.823 0.199 0.000 1.021 286 V HN 0.086 nan 8.190 nan 0.000 0.435 287 K N 2.912 123.458 120.400 0.243 0.000 2.158 287 K HA 0.630 4.949 4.320 -0.002 0.000 0.243 287 K C 0.735 177.388 176.600 0.089 0.000 1.079 287 K CA -0.963 55.414 56.287 0.150 0.000 0.920 287 K CB 1.751 34.325 32.500 0.124 0.000 1.400 287 K HN 0.322 nan 8.250 nan 0.000 0.561 288 I N 1.788 122.365 120.570 0.012 0.000 3.334 288 I HA -0.084 4.085 4.170 -0.002 0.000 0.282 288 I C 0.514 176.609 176.117 -0.037 0.000 1.313 288 I CA 0.642 61.903 61.300 -0.065 0.000 1.396 288 I CB -0.219 37.745 38.000 -0.061 0.000 1.054 288 I HN 0.158 nan 8.210 nan 0.000 0.495 289 L N 3.357 124.594 121.223 0.024 0.000 2.530 289 L HA -0.057 4.281 4.340 -0.002 0.000 0.247 289 L C 1.299 178.127 176.870 -0.069 0.000 1.416 289 L CA 0.063 54.901 54.840 -0.003 0.000 1.202 289 L CB -0.655 41.431 42.059 0.044 0.000 1.415 289 L HN 0.376 nan 8.230 nan 0.000 0.443 290 D N -0.520 119.825 120.400 -0.091 0.000 2.338 290 D HA -0.058 4.581 4.640 -0.002 0.000 0.239 290 D C -0.156 175.970 176.300 -0.291 0.000 1.095 290 D CA 0.088 54.012 54.000 -0.127 0.000 0.888 290 D CB 0.293 41.047 40.800 -0.077 0.000 0.899 290 D HN 0.274 nan 8.370 nan 0.000 0.525 291 T N 1.176 115.525 114.554 -0.341 0.000 3.337 291 T HA 0.097 4.445 4.350 -0.002 0.000 0.321 291 T C 0.391 174.945 174.700 -0.244 0.000 0.852 291 T CA -0.703 61.144 62.100 -0.423 0.000 1.242 291 T CB -0.166 68.600 68.868 -0.171 0.000 0.979 291 T HN -0.020 nan 8.240 nan 0.000 0.508 292 F N 0.576 120.465 119.950 -0.101 0.000 2.529 292 F HA 0.068 4.594 4.527 -0.002 0.000 0.297 292 F C 1.909 177.747 175.800 0.064 0.000 1.114 292 F CA 0.179 58.098 58.000 -0.136 0.000 1.467 292 F CB -0.697 37.927 39.000 -0.627 0.000 1.096 292 F HN 0.451 nan 8.300 nan 0.000 0.586 293 E N 1.905 122.399 120.200 0.491 0.000 2.204 293 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 293 E C 0.585 177.293 176.600 0.180 0.000 0.989 293 E CA 0.871 57.461 56.400 0.318 0.000 0.824 293 E CB -0.430 29.405 29.700 0.225 0.000 0.756 293 E HN 0.430 nan 8.360 nan 0.000 0.477 294 K N 0.638 121.119 120.400 0.135 0.000 2.449 294 K HA 0.211 4.530 4.320 -0.002 0.000 0.237 294 K C -0.934 175.730 176.600 0.107 0.000 1.265 294 K CA -0.152 56.186 56.287 0.086 0.000 1.193 294 K CB -0.257 32.271 32.500 0.045 0.000 1.515 294 K HN 0.023 nan 8.250 nan 0.000 0.259 295 L N 0.340 121.635 121.223 0.121 0.000 3.206 295 L HA 0.089 4.428 4.340 -0.002 0.000 0.260 295 L C -0.673 176.254 176.870 0.095 0.000 0.959 295 L CA -0.649 54.263 54.840 0.119 0.000 1.061 295 L CB 1.008 43.170 42.059 0.172 0.000 1.760 295 L HN 0.362 nan 8.230 nan 0.000 0.495 296 K N 1.687 122.124 120.400 0.062 0.000 2.614 296 K HA 0.309 4.628 4.320 -0.002 0.000 0.275 296 K C -0.352 176.255 176.600 0.011 0.000 1.055 296 K CA -0.167 56.140 56.287 0.033 0.000 0.961 296 K CB 0.029 32.545 32.500 0.026 0.000 1.220 296 K HN 0.615 nan 8.250 nan 0.000 0.491 297 D N 0.393 120.788 120.400 -0.009 0.000 2.349 297 D HA 0.005 4.644 4.640 -0.002 0.000 0.266 297 D C 0.035 176.324 176.300 -0.018 0.000 1.293 297 D CA 0.129 54.109 54.000 -0.034 0.000 0.926 297 D CB 0.074 40.860 40.800 -0.023 0.000 1.090 297 D HN 0.464 nan 8.370 nan 0.000 0.502 298 L N 4.103 125.299 121.223 -0.046 0.000 2.873 298 L HA 0.027 4.366 4.340 -0.002 0.000 0.252 298 L C 1.423 178.295 176.870 0.004 0.000 1.266 298 L CA -0.513 54.314 54.840 -0.023 0.000 1.111 298 L CB -0.478 41.550 42.059 -0.053 0.000 1.440 298 L HN 0.638 nan 8.230 nan 0.000 0.427 299 c N -0.322 118.295 118.600 0.028 0.000 5.003 299 c HA -0.115 4.454 4.570 -0.002 0.000 0.292 299 c C 2.656 176.802 174.090 0.093 0.000 1.294 299 c CA 1.043 57.424 56.329 0.088 0.000 1.820 299 c CB -0.194 42.370 42.510 0.089 0.000 2.115 299 c HN 0.551 nan 8.230 nan 0.000 0.469 300 T N 0.920 115.515 114.554 0.069 0.000 3.118 300 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 300 T C 1.275 176.009 174.700 0.057 0.000 1.166 300 T CA 1.264 63.399 62.100 0.059 0.000 1.073 300 T CB -0.448 68.446 68.868 0.043 0.000 0.884 300 T HN 0.658 nan 8.240 nan 0.000 0.550 301 E N 0.218 120.451 120.200 0.056 0.000 2.162 301 E HA 0.202 4.551 4.350 -0.002 0.000 0.193 301 E C 1.881 178.518 176.600 0.063 0.000 0.953 301 E CA 0.147 56.580 56.400 0.055 0.000 0.849 301 E CB -0.017 29.710 29.700 0.046 0.000 0.810 301 E HN 0.327 nan 8.360 nan 0.000 0.470 302 L N 1.407 122.662 121.223 0.053 0.000 2.554 302 L HA -0.021 4.318 4.340 -0.002 0.000 0.226 302 L C 0.160 177.113 176.870 0.139 0.000 1.137 302 L CA 0.312 55.179 54.840 0.044 0.000 0.863 302 L CB 0.372 42.407 42.059 -0.040 0.000 0.985 302 L HN -0.065 nan 8.230 nan 0.000 0.451 303 Q N 1.000 120.877 119.800 0.128 0.000 2.534 303 Q HA 0.065 4.404 4.340 -0.002 0.000 0.223 303 Q C 0.334 176.392 176.000 0.097 0.000 1.239 303 Q CA 0.127 56.001 55.803 0.119 0.000 0.936 303 Q CB 0.524 29.311 28.738 0.082 0.000 1.457 303 Q HN 0.180 nan 8.270 nan 0.000 0.547 304 K N 0.704 121.176 120.400 0.120 0.000 2.361 304 K HA 0.084 4.403 4.320 -0.002 0.000 0.194 304 K C 0.670 177.307 176.600 0.062 0.000 1.032 304 K CA 0.213 56.557 56.287 0.094 0.000 1.048 304 K CB 0.985 33.555 32.500 0.117 0.000 0.842 304 K HN 0.306 nan 8.250 nan 0.000 0.526 305 K N 0.701 121.138 120.400 0.061 0.000 3.308 305 K HA 0.131 4.450 4.320 -0.002 0.000 0.160 305 K C -0.816 175.797 176.600 0.023 0.000 1.001 305 K CA 0.074 56.380 56.287 0.033 0.000 1.001 305 K CB 0.501 33.017 32.500 0.027 0.000 0.660 305 K HN -0.168 nan 8.250 nan 0.000 0.399 306 I N 0.000 120.583 120.570 0.022 0.000 2.984 306 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 306 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 306 I CB 0.000 38.002 38.000 0.003 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494