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 1t98_1_B DATA FIRST_RESID 5 DATA SEQUENCE SQTVPELVAW ARKNDFSISL PVDRLSFLLA VATLNGERLD GEXSEGELVD DATA SEQUENCE AFRHVSDAFE QTSETIGVRA NNAINDXVRQ RLLNRFTXXX XXXXXIYRLT DATA SEQUENCE PLGIGITDYY IRQREFSTLR LSXQLSIVAG ELKRAADAAE EGGDEFHWHR DATA SEQUENCE NVYAPLKYSV AEIFDSIDLT QRLXDEQQQQ VKDDIAQLLN XXXXXXISSC DATA SEQUENCE ELLLSETSGT LRELQDTLEA AGDKLQANLL RIQDAXXXHD DLHFVDRLVF DATA SEQUENCE DLQSKLDRII SWGQQSIDLW IGYDRHV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.605 174.600 0.009 0.000 1.055 5 S CA 0.000 58.204 58.200 0.007 0.000 1.107 5 S CB 0.000 63.203 63.200 0.005 0.000 0.593 6 Q N 1.249 121.053 119.800 0.007 0.000 2.247 6 Q HA 0.157 4.549 4.340 0.086 0.000 0.211 6 Q C 1.504 177.509 176.000 0.009 0.000 0.861 6 Q CA 0.979 56.787 55.803 0.009 0.000 0.949 6 Q CB 0.389 29.131 28.738 0.007 0.000 1.115 6 Q HN 0.694 nan 8.270 nan 0.000 0.507 7 T N -3.212 111.345 114.554 0.006 0.000 2.894 7 T HA -0.063 4.339 4.350 0.086 0.000 0.258 7 T C 1.744 176.451 174.700 0.013 0.000 1.043 7 T CA 0.888 62.989 62.100 0.002 0.000 1.141 7 T CB -0.508 68.356 68.868 -0.007 0.000 0.873 7 T HN 0.152 nan 8.240 nan 0.000 0.449 8 V N 0.816 120.741 119.914 0.019 0.000 2.970 8 V HA 0.177 4.348 4.120 0.086 0.000 0.260 8 V C -0.768 175.354 176.094 0.046 0.000 1.100 8 V CA 0.335 62.654 62.300 0.032 0.000 1.122 8 V CB -1.399 30.439 31.823 0.025 0.000 0.721 8 V HN 0.321 nan 8.190 nan 0.000 0.483 9 P HA -0.023 nan 4.420 nan 0.000 0.219 9 P C 1.687 179.024 177.300 0.062 0.000 1.154 9 P CA 1.393 64.520 63.100 0.046 0.000 0.826 9 P CB 0.095 31.814 31.700 0.032 0.000 0.795 10 E N -0.194 120.039 120.200 0.055 0.000 2.153 10 E HA -0.156 4.246 4.350 0.086 0.000 0.194 10 E C 1.889 178.567 176.600 0.130 0.000 0.988 10 E CA 0.605 57.047 56.400 0.071 0.000 0.811 10 E CB -0.564 29.155 29.700 0.032 0.000 0.746 10 E HN 0.079 nan 8.360 nan 0.000 0.466 11 L N -0.055 121.241 121.223 0.122 0.000 1.989 11 L HA -0.235 4.157 4.340 0.086 0.000 0.211 11 L C 2.404 179.444 176.870 0.282 0.000 1.071 11 L CA 1.215 56.182 54.840 0.213 0.000 0.749 11 L CB -0.222 41.924 42.059 0.145 0.000 0.890 11 L HN 0.107 nan 8.230 nan 0.000 0.431 12 V N -0.540 119.476 119.914 0.170 0.000 2.295 12 V HA -0.312 3.860 4.120 0.086 0.000 0.246 12 V C 2.664 178.829 176.094 0.117 0.000 1.049 12 V CA 1.636 64.014 62.300 0.130 0.000 1.024 12 V CB -1.220 30.651 31.823 0.080 0.000 0.648 12 V HN 0.545 nan 8.190 nan 0.000 0.447 13 A N -0.276 122.615 122.820 0.118 0.000 1.869 13 A HA -0.341 4.031 4.320 0.086 0.000 0.218 13 A C 1.963 179.620 177.584 0.122 0.000 1.203 13 A CA 2.543 54.639 52.037 0.098 0.000 0.638 13 A CB -1.219 17.841 19.000 0.100 0.000 0.831 13 A HN 0.728 nan 8.150 nan 0.000 0.450 14 W N 0.469 121.769 121.300 -0.000 0.000 2.317 14 W HA -0.191 4.524 4.660 0.091 0.000 0.318 14 W C 2.565 179.052 176.519 -0.053 0.000 1.227 14 W CA 2.662 60.004 57.345 -0.006 0.000 1.269 14 W CB -0.605 28.886 29.460 0.051 0.000 1.155 14 W HN 0.413 nan 8.180 nan 0.000 0.484 15 A N 0.535 123.363 122.820 0.014 0.000 1.892 15 A HA -0.253 4.119 4.320 0.086 0.000 0.218 15 A C 2.152 179.558 177.584 -0.297 0.000 1.188 15 A CA 2.201 54.144 52.037 -0.156 0.000 0.631 15 A CB -1.104 17.996 19.000 0.166 0.000 0.822 15 A HN 0.435 nan 8.150 nan 0.000 0.447 16 R N -0.328 120.092 120.500 -0.134 0.000 2.083 16 R HA -0.151 4.241 4.340 0.086 0.000 0.237 16 R C 2.261 178.438 176.300 -0.205 0.000 1.137 16 R CA 1.924 57.946 56.100 -0.131 0.000 0.951 16 R CB -0.242 30.027 30.300 -0.052 0.000 0.851 16 R HN 0.555 nan 8.270 nan 0.000 0.434 17 K N -0.043 120.232 120.400 -0.210 0.000 2.032 17 K HA -0.104 4.268 4.320 0.086 0.000 0.209 17 K C 1.683 178.062 176.600 -0.368 0.000 1.048 17 K CA 1.595 57.750 56.287 -0.219 0.000 0.927 17 K CB -0.159 32.259 32.500 -0.138 0.000 0.712 17 K HN 0.338 nan 8.250 nan 0.000 0.441 18 N N 1.294 119.590 118.700 -0.673 0.000 2.550 18 N HA -0.114 4.678 4.740 0.086 0.000 0.186 18 N C -0.486 174.521 175.510 -0.838 0.000 1.110 18 N CA 0.447 52.916 53.050 -0.968 0.000 0.912 18 N CB -0.043 37.272 38.487 -1.953 0.000 0.968 18 N HN 0.118 nan 8.380 nan 0.000 0.448 19 D N 0.544 120.603 120.400 -0.569 0.000 2.886 19 D HA -0.203 4.489 4.640 0.086 0.000 0.221 19 D C -1.150 175.002 176.300 -0.247 0.000 1.227 19 D CA 0.565 54.371 54.000 -0.323 0.000 0.746 19 D CB -1.073 39.614 40.800 -0.188 0.000 0.935 19 D HN 0.039 nan 8.370 nan 0.000 0.399 20 F N 0.936 120.790 119.950 -0.159 0.000 2.420 20 F HA 0.485 5.063 4.527 0.086 0.000 0.352 20 F C 1.160 176.911 175.800 -0.082 0.000 1.108 20 F CA -0.754 57.163 58.000 -0.138 0.000 1.162 20 F CB 1.402 40.293 39.000 -0.181 0.000 1.118 20 F HN 0.104 nan 8.300 nan 0.000 0.510 21 S N 3.375 119.167 115.700 0.153 0.000 2.565 21 S HA 0.834 5.356 4.470 0.086 0.000 0.269 21 S C -1.302 173.328 174.600 0.051 0.000 1.153 21 S CA -0.932 57.313 58.200 0.075 0.000 0.835 21 S CB 1.366 64.593 63.200 0.045 0.000 1.122 21 S HN 0.382 nan 8.310 nan 0.000 0.462 22 I N 1.766 122.358 120.570 0.035 0.000 2.466 22 I HA 0.610 4.832 4.170 0.086 0.000 0.289 22 I C -0.428 175.706 176.117 0.030 0.000 1.026 22 I CA -0.534 60.784 61.300 0.030 0.000 1.078 22 I CB 2.202 40.216 38.000 0.025 0.000 1.249 22 I HN 0.697 nan 8.210 nan 0.000 0.429 23 S N 7.667 123.386 115.700 0.031 0.000 2.733 23 S HA 0.643 5.165 4.470 0.086 0.000 0.307 23 S C -0.897 173.721 174.600 0.031 0.000 1.127 23 S CA -0.446 57.770 58.200 0.027 0.000 1.097 23 S CB 0.313 63.526 63.200 0.020 0.000 1.003 23 S HN 0.540 nan 8.310 nan 0.000 0.477 24 L N 6.156 127.398 121.223 0.031 0.000 2.470 24 L HA 0.421 4.813 4.340 0.086 0.000 0.253 24 L C -2.244 174.635 176.870 0.014 0.000 1.163 24 L CA -1.677 53.181 54.840 0.030 0.000 0.932 24 L CB 1.317 43.401 42.059 0.040 0.000 1.213 24 L HN 0.451 nan 8.230 nan 0.000 0.485 25 P HA -0.027 nan 4.420 nan 0.000 0.272 25 P C 1.009 178.290 177.300 -0.033 0.000 1.248 25 P CA -0.295 62.795 63.100 -0.017 0.000 0.799 25 P CB 1.147 32.823 31.700 -0.039 0.000 0.997 26 V N 0.836 120.735 119.914 -0.025 0.000 2.490 26 V HA -0.201 3.971 4.120 0.086 0.000 0.250 26 V C 1.593 177.661 176.094 -0.043 0.000 1.061 26 V CA 2.602 64.915 62.300 0.022 0.000 1.064 26 V CB -1.068 30.832 31.823 0.130 0.000 0.670 26 V HN 0.678 nan 8.190 nan 0.000 0.461 27 D N -1.405 118.793 120.400 -0.337 0.000 2.277 27 D HA -0.149 4.543 4.640 0.086 0.000 0.208 27 D C 2.066 178.234 176.300 -0.220 0.000 0.962 27 D CA 0.430 54.020 54.000 -0.684 0.000 0.865 27 D CB -0.359 39.758 40.800 -1.139 0.000 0.939 27 D HN 0.297 nan 8.370 nan 0.000 0.510 28 R N 0.174 120.627 120.500 -0.079 0.000 2.075 28 R HA 0.098 4.490 4.340 0.086 0.000 0.226 28 R C 2.297 178.668 176.300 0.117 0.000 1.114 28 R CA 0.135 56.285 56.100 0.084 0.000 0.972 28 R CB -1.306 29.033 30.300 0.066 0.000 0.869 28 R HN 0.248 nan 8.270 nan 0.000 0.437 29 L N 0.982 122.224 121.223 0.032 0.000 1.970 29 L HA -0.141 4.251 4.340 0.086 0.000 0.212 29 L C 1.936 178.809 176.870 0.005 0.000 1.071 29 L CA 1.946 56.781 54.840 -0.009 0.000 0.751 29 L CB -1.007 40.996 42.059 -0.093 0.000 0.889 29 L HN 0.080 nan 8.230 nan 0.000 0.432 30 S N -0.423 115.300 115.700 0.038 0.000 2.374 30 S HA -0.262 4.259 4.470 0.086 0.000 0.227 30 S C 1.831 176.509 174.600 0.130 0.000 1.037 30 S CA 1.710 59.963 58.200 0.088 0.000 1.024 30 S CB -0.905 62.428 63.200 0.221 0.000 0.861 30 S HN 0.548 nan 8.310 nan 0.000 0.456 31 F N 2.216 122.168 119.950 0.004 0.000 2.095 31 F HA -0.082 4.497 4.527 0.087 0.000 0.298 31 F C 1.897 177.728 175.800 0.051 0.000 1.104 31 F CA 1.003 59.022 58.000 0.033 0.000 1.232 31 F CB -0.731 38.315 39.000 0.076 0.000 0.987 31 F HN 0.156 nan 8.300 nan 0.000 0.475 32 L N -0.507 120.616 121.223 -0.167 0.000 2.141 32 L HA -0.133 4.259 4.340 0.086 0.000 0.209 32 L C 2.076 178.854 176.870 -0.153 0.000 1.094 32 L CA 1.216 55.899 54.840 -0.262 0.000 0.763 32 L CB -0.757 41.254 42.059 -0.081 0.000 0.908 32 L HN 0.181 nan 8.230 nan 0.000 0.437 33 L N -0.481 120.702 121.223 -0.066 0.000 2.027 33 L HA -0.077 4.315 4.340 0.086 0.000 0.206 33 L C 2.628 179.485 176.870 -0.022 0.000 1.074 33 L CA 1.991 56.818 54.840 -0.022 0.000 0.745 33 L CB -1.361 40.688 42.059 -0.018 0.000 0.898 33 L HN 0.316 nan 8.230 nan 0.000 0.433 34 A N -1.476 121.334 122.820 -0.018 0.000 1.930 34 A HA -0.132 4.240 4.320 0.086 0.000 0.217 34 A C 2.361 179.929 177.584 -0.028 0.000 1.175 34 A CA 1.672 53.716 52.037 0.012 0.000 0.627 34 A CB -0.852 18.199 19.000 0.085 0.000 0.815 34 A HN 0.223 nan 8.150 nan 0.000 0.443 35 V N -0.216 119.613 119.914 -0.142 0.000 2.407 35 V HA -0.237 3.935 4.120 0.086 0.000 0.248 35 V C 2.980 179.029 176.094 -0.076 0.000 1.055 35 V CA 1.837 64.038 62.300 -0.165 0.000 1.049 35 V CB -0.964 30.627 31.823 -0.386 0.000 0.662 35 V HN 0.608 nan 8.190 nan 0.000 0.455 36 A N -0.801 121.983 122.820 -0.060 0.000 2.015 36 A HA -0.172 4.200 4.320 0.086 0.000 0.219 36 A C 2.337 179.923 177.584 0.004 0.000 1.163 36 A CA 2.066 54.095 52.037 -0.013 0.000 0.646 36 A CB -0.691 18.312 19.000 0.006 0.000 0.806 36 A HN 0.491 nan 8.150 nan 0.000 0.448 37 T N 0.442 114.998 114.554 0.004 0.000 2.867 37 T HA -0.026 4.376 4.350 0.086 0.000 0.268 37 T C 1.675 176.386 174.700 0.019 0.000 1.057 37 T CA 1.434 63.543 62.100 0.015 0.000 1.136 37 T CB -0.306 68.573 68.868 0.017 0.000 0.874 37 T HN 0.443 nan 8.240 nan 0.000 0.466 38 L N 0.502 121.737 121.223 0.020 0.000 2.127 38 L HA 0.156 4.548 4.340 0.086 0.000 0.203 38 L C 1.583 178.468 176.870 0.025 0.000 1.080 38 L CA 0.615 55.472 54.840 0.028 0.000 0.768 38 L CB -0.522 41.560 42.059 0.038 0.000 0.924 38 L HN 0.131 nan 8.230 nan 0.000 0.444 39 N N 0.373 119.086 118.700 0.021 0.000 3.103 39 N HA 0.165 4.957 4.740 0.086 0.000 0.305 39 N C 0.590 176.113 175.510 0.021 0.000 1.232 39 N CA 0.492 53.557 53.050 0.025 0.000 1.190 39 N CB -0.020 38.483 38.487 0.027 0.000 1.461 39 N HN 0.362 nan 8.380 nan 0.000 0.538 40 G N 0.813 109.625 108.800 0.019 0.000 4.248 40 G HA2 -0.115 3.897 3.960 0.086 0.000 0.218 40 G HA3 -0.115 3.897 3.960 0.086 0.000 0.218 40 G C 0.324 175.232 174.900 0.014 0.000 0.790 40 G CA -0.204 44.906 45.100 0.017 0.000 0.844 40 G HN 0.466 nan 8.290 nan 0.000 0.588 41 E N -0.228 119.982 120.200 0.016 0.000 2.712 41 E HA 0.204 4.605 4.350 0.086 0.000 0.221 41 E C 0.553 177.164 176.600 0.018 0.000 0.943 41 E CA -0.448 55.962 56.400 0.016 0.000 1.259 41 E CB 0.766 30.475 29.700 0.016 0.000 1.167 41 E HN 0.139 nan 8.360 nan 0.000 0.569 42 R N 1.397 121.909 120.500 0.021 0.000 2.389 42 R HA 0.118 4.510 4.340 0.086 0.000 0.295 42 R C 1.279 177.589 176.300 0.017 0.000 1.075 42 R CA -0.088 56.026 56.100 0.023 0.000 1.005 42 R CB 0.589 30.906 30.300 0.028 0.000 0.987 42 R HN 0.219 nan 8.270 nan 0.000 0.452 43 L N 3.291 124.524 121.223 0.017 0.000 1.924 43 L HA -0.176 4.215 4.340 0.086 0.000 0.222 43 L C 0.788 177.663 176.870 0.008 0.000 1.081 43 L CA 2.699 57.546 54.840 0.012 0.000 0.780 43 L CB -0.217 41.849 42.059 0.012 0.000 0.891 43 L HN 0.982 nan 8.230 nan 0.000 0.434 44 D N -2.365 118.039 120.400 0.007 0.000 2.218 44 D HA 0.182 4.874 4.640 0.086 0.000 0.307 44 D C 1.119 177.419 176.300 0.001 0.000 1.086 44 D CA 0.431 54.432 54.000 0.002 0.000 0.886 44 D CB -0.999 39.800 40.800 -0.002 0.000 1.645 44 D HN 0.445 nan 8.370 nan 0.000 0.523 45 G N 0.602 109.405 108.800 0.006 0.000 2.614 45 G HA2 0.303 4.315 3.960 0.086 0.000 0.239 45 G HA3 0.303 4.315 3.960 0.086 0.000 0.239 45 G C 0.261 175.169 174.900 0.014 0.000 1.240 45 G CA -0.177 44.928 45.100 0.007 0.000 0.842 45 G HN -0.059 nan 8.290 nan 0.000 0.584 49 E N 0.769 121.127 120.200 0.263 0.000 2.106 49 E HA 0.048 4.450 4.350 0.086 0.000 0.192 49 E C 1.907 178.533 176.600 0.044 0.000 0.984 49 E CA 1.662 58.154 56.400 0.155 0.000 0.806 49 E CB -1.065 28.792 29.700 0.260 0.000 0.750 49 E HN 0.815 nan 8.360 nan 0.000 0.458 50 G N 0.568 109.407 108.800 0.064 0.000 2.422 50 G HA2 -0.282 3.730 3.960 0.086 0.000 0.218 50 G HA3 -0.282 3.730 3.960 0.086 0.000 0.218 50 G C 1.324 176.247 174.900 0.039 0.000 1.146 50 G CA 0.846 45.969 45.100 0.040 0.000 0.769 50 G HN 0.311 nan 8.290 nan 0.000 0.547 51 E N -0.012 120.220 120.200 0.054 0.000 2.047 51 E HA -0.019 4.383 4.350 0.086 0.000 0.191 51 E C 2.600 179.239 176.600 0.064 0.000 0.987 51 E CA 0.442 56.877 56.400 0.059 0.000 0.799 51 E CB -0.193 29.549 29.700 0.069 0.000 0.752 51 E HN 0.374 nan 8.360 nan 0.000 0.449 52 L N 0.761 122.008 121.223 0.040 0.000 2.046 52 L HA -0.184 4.208 4.340 0.086 0.000 0.208 52 L C 2.512 179.483 176.870 0.168 0.000 1.077 52 L CA 0.810 55.692 54.840 0.070 0.000 0.747 52 L CB -0.418 41.580 42.059 -0.102 0.000 0.896 52 L HN 0.059 nan 8.230 nan 0.000 0.432 53 V N -0.349 119.600 119.914 0.059 0.000 2.490 53 V HA -0.295 3.877 4.120 0.086 0.000 0.250 53 V C 2.093 178.234 176.094 0.077 0.000 1.061 53 V CA 1.978 64.304 62.300 0.043 0.000 1.064 53 V CB -0.493 31.319 31.823 -0.018 0.000 0.670 53 V HN 0.442 nan 8.190 nan 0.000 0.461 54 D N 0.093 120.517 120.400 0.040 0.000 2.183 54 D HA -0.066 4.626 4.640 0.086 0.000 0.203 54 D C 2.124 178.369 176.300 -0.092 0.000 0.969 54 D CA 1.316 55.285 54.000 -0.052 0.000 0.842 54 D CB -0.033 40.740 40.800 -0.044 0.000 0.957 54 D HN 0.378 nan 8.370 nan 0.000 0.484 55 A N -0.509 122.375 122.820 0.108 0.000 1.897 55 A HA -0.073 4.299 4.320 0.086 0.000 0.215 55 A C 2.093 179.847 177.584 0.284 0.000 1.181 55 A CA 0.693 52.862 52.037 0.219 0.000 0.620 55 A CB -1.075 18.078 19.000 0.256 0.000 0.821 55 A HN 0.338 nan 8.150 nan 0.000 0.443 56 F N 0.677 120.737 119.950 0.183 0.000 2.161 56 F HA -0.192 4.386 4.527 0.086 0.000 0.300 56 F C 2.408 178.177 175.800 -0.052 0.000 1.089 56 F CA 1.873 59.847 58.000 -0.043 0.000 1.282 56 F CB -0.147 38.653 39.000 -0.334 0.000 1.010 56 F HN 0.123 nan 8.300 nan 0.000 0.485 57 R N -0.996 119.523 120.500 0.032 0.000 2.083 57 R HA -0.186 4.206 4.340 0.086 0.000 0.237 57 R C 2.106 178.361 176.300 -0.074 0.000 1.137 57 R CA 2.061 58.125 56.100 -0.061 0.000 0.951 57 R CB -0.713 29.512 30.300 -0.127 0.000 0.851 57 R HN 0.475 nan 8.270 nan 0.000 0.434 58 H N -0.885 118.193 119.070 0.012 0.000 2.290 58 H HA -0.144 4.464 4.556 0.086 0.000 0.298 58 H C 2.225 177.542 175.328 -0.018 0.000 1.087 58 H CA 1.610 57.662 56.048 0.006 0.000 1.291 58 H CB -0.146 29.635 29.762 0.032 0.000 1.369 58 H HN 0.129 nan 8.280 nan 0.000 0.492 59 V N -0.817 119.149 119.914 0.086 0.000 2.407 59 V HA -0.233 3.939 4.120 0.086 0.000 0.248 59 V C 2.289 178.387 176.094 0.006 0.000 1.055 59 V CA 2.176 64.520 62.300 0.072 0.000 1.049 59 V CB -0.423 31.450 31.823 0.083 0.000 0.662 59 V HN 0.369 nan 8.190 nan 0.000 0.455 60 S N 0.246 115.787 115.700 -0.265 0.000 2.353 60 S HA -0.265 4.257 4.470 0.086 0.000 0.222 60 S C 1.770 176.353 174.600 -0.029 0.000 1.035 60 S CA 2.192 60.248 58.200 -0.239 0.000 1.025 60 S CB -0.746 62.275 63.200 -0.299 0.000 0.902 60 S HN 0.802 nan 8.310 nan 0.000 0.440 61 D N 1.143 121.543 120.400 -0.001 0.000 2.117 61 D HA -0.010 4.682 4.640 0.086 0.000 0.197 61 D C 2.170 178.486 176.300 0.027 0.000 0.987 61 D CA 1.336 55.354 54.000 0.029 0.000 0.829 61 D CB -0.638 40.196 40.800 0.056 0.000 0.961 61 D HN 0.478 nan 8.370 nan 0.000 0.460 62 A N -0.323 122.514 122.820 0.029 0.000 1.972 62 A HA -0.121 4.250 4.320 0.086 0.000 0.219 62 A C 1.764 179.272 177.584 -0.126 0.000 1.169 62 A CA 0.819 52.827 52.037 -0.048 0.000 0.635 62 A CB -0.747 18.216 19.000 -0.062 0.000 0.810 62 A HN 0.193 nan 8.150 nan 0.000 0.446 63 F N -1.328 118.584 119.950 -0.065 0.000 2.797 63 F HA 0.240 4.819 4.527 0.086 0.000 0.302 63 F C 1.058 176.831 175.800 -0.046 0.000 1.130 63 F CA 0.792 58.757 58.000 -0.060 0.000 1.387 63 F CB 0.150 39.100 39.000 -0.084 0.000 1.107 63 F HN 0.391 nan 8.300 nan 0.000 0.577 64 E N 0.291 120.541 120.200 0.083 0.000 3.303 64 E HA -0.229 4.172 4.350 0.086 0.000 0.302 64 E C -0.111 176.520 176.600 0.052 0.000 0.902 64 E CA 0.225 56.654 56.400 0.048 0.000 1.042 64 E CB -1.360 28.360 29.700 0.034 0.000 1.528 64 E HN 0.505 nan 8.360 nan 0.000 0.424 65 Q N 0.233 120.066 119.800 0.056 0.000 2.259 65 Q HA 0.326 4.718 4.340 0.086 0.000 0.246 65 Q C 0.028 176.043 176.000 0.024 0.000 0.920 65 Q CA 0.193 56.017 55.803 0.034 0.000 0.895 65 Q CB 0.937 29.681 28.738 0.010 0.000 1.220 65 Q HN 0.346 nan 8.270 nan 0.000 0.439 66 T N -1.176 113.392 114.554 0.023 0.000 2.765 66 T HA -0.041 4.361 4.350 0.086 0.000 0.284 66 T C 1.157 175.871 174.700 0.024 0.000 0.946 66 T CA -0.051 62.061 62.100 0.020 0.000 1.185 66 T CB 0.881 69.758 68.868 0.016 0.000 0.887 66 T HN 0.656 nan 8.240 nan 0.000 0.532 67 S N 2.500 118.212 115.700 0.022 0.000 2.400 67 S HA -0.174 4.348 4.470 0.086 0.000 0.232 67 S C 1.746 176.359 174.600 0.022 0.000 1.025 67 S CA 1.467 59.681 58.200 0.023 0.000 0.993 67 S CB -0.403 62.808 63.200 0.018 0.000 0.808 67 S HN 0.827 nan 8.310 nan 0.000 0.478 68 E N 0.492 120.701 120.200 0.016 0.000 2.160 68 E HA -0.091 4.311 4.350 0.086 0.000 0.195 68 E C 2.011 178.616 176.600 0.009 0.000 0.991 68 E CA 1.703 58.108 56.400 0.010 0.000 0.810 68 E CB -0.325 29.379 29.700 0.007 0.000 0.742 68 E HN 0.811 nan 8.360 nan 0.000 0.466 69 T N -2.502 112.061 114.554 0.015 0.000 3.145 69 T HA 0.263 4.665 4.350 0.086 0.000 0.255 69 T C 1.587 176.295 174.700 0.013 0.000 1.039 69 T CA -0.302 61.803 62.100 0.008 0.000 0.928 69 T CB -0.174 68.699 68.868 0.007 0.000 1.029 69 T HN -0.018 nan 8.240 nan 0.000 0.554 70 I N 2.161 122.754 120.570 0.039 0.000 2.076 70 I HA -0.096 4.126 4.170 0.086 0.000 0.237 70 I C 3.000 179.088 176.117 -0.049 0.000 1.059 70 I CA 1.735 63.079 61.300 0.073 0.000 1.317 70 I CB -0.965 37.099 38.000 0.106 0.000 1.037 70 I HN 0.441 nan 8.210 nan 0.000 0.398 71 G N 0.439 109.209 108.800 -0.050 0.000 2.556 71 G HA2 -0.277 3.735 3.960 0.086 0.000 0.220 71 G HA3 -0.277 3.735 3.960 0.086 0.000 0.220 71 G C 1.697 176.518 174.900 -0.131 0.000 1.156 71 G CA 1.411 46.458 45.100 -0.088 0.000 0.766 71 G HN 0.281 nan 8.290 nan 0.000 0.583 72 V N 0.365 120.218 119.914 -0.101 0.000 2.295 72 V HA -0.159 4.013 4.120 0.086 0.000 0.246 72 V C 2.961 178.951 176.094 -0.172 0.000 1.049 72 V CA 2.315 64.550 62.300 -0.108 0.000 1.024 72 V CB -0.416 31.367 31.823 -0.067 0.000 0.648 72 V HN 0.326 nan 8.190 nan 0.000 0.447 73 R N -0.429 119.954 120.500 -0.194 0.000 2.119 73 R HA 0.036 4.427 4.340 0.086 0.000 0.222 73 R C 2.356 178.233 176.300 -0.705 0.000 1.088 73 R CA 1.199 57.140 56.100 -0.266 0.000 0.984 73 R CB -0.446 29.824 30.300 -0.050 0.000 0.884 73 R HN 0.529 nan 8.270 nan 0.000 0.447 74 A N 1.152 123.407 122.820 -0.941 0.000 1.898 74 A HA -0.192 4.180 4.320 0.086 0.000 0.216 74 A C 1.866 179.007 177.584 -0.737 0.000 1.181 74 A CA 1.630 52.807 52.037 -1.433 0.000 0.620 74 A CB -0.557 17.907 19.000 -0.892 0.000 0.819 74 A HN 0.287 nan 8.150 nan 0.000 0.442 75 N N 0.318 118.765 118.700 -0.422 0.000 2.166 75 N HA -0.181 4.611 4.740 0.086 0.000 0.186 75 N C 1.544 176.925 175.510 -0.214 0.000 1.019 75 N CA 1.853 54.755 53.050 -0.246 0.000 0.856 75 N CB -0.423 37.973 38.487 -0.152 0.000 0.993 75 N HN 0.504 nan 8.380 nan 0.000 0.426 76 N N -0.174 118.379 118.700 -0.246 0.000 2.106 76 N HA -0.012 4.780 4.740 0.086 0.000 0.188 76 N C 1.517 176.923 175.510 -0.174 0.000 1.029 76 N CA 1.495 54.440 53.050 -0.176 0.000 0.848 76 N CB -0.481 37.913 38.487 -0.154 0.000 1.007 76 N HN 0.341 nan 8.380 nan 0.000 0.423 77 A N 0.705 123.344 122.820 -0.301 0.000 1.865 77 A HA -0.140 4.232 4.320 0.086 0.000 0.217 77 A C 2.310 179.869 177.584 -0.041 0.000 1.191 77 A CA 1.549 53.459 52.037 -0.211 0.000 0.623 77 A CB -1.018 17.693 19.000 -0.482 0.000 0.826 77 A HN 0.386 nan 8.150 nan 0.000 0.444 78 I N 0.164 120.676 120.570 -0.097 0.000 2.208 78 I HA -0.311 3.911 4.170 0.086 0.000 0.245 78 I C 2.354 178.493 176.117 0.037 0.000 1.097 78 I CA 1.478 62.785 61.300 0.013 0.000 1.363 78 I CB -0.519 37.413 38.000 -0.114 0.000 1.051 78 I HN 0.420 nan 8.210 nan 0.000 0.413 79 N N 0.465 119.163 118.700 -0.003 0.000 2.120 79 N HA -0.114 4.678 4.740 0.086 0.000 0.188 79 N C 0.557 176.082 175.510 0.024 0.000 1.024 79 N CA 0.859 53.919 53.050 0.018 0.000 0.852 79 N CB -0.236 38.246 38.487 -0.009 0.000 1.003 79 N HN 0.309 nan 8.380 nan 0.000 0.424 83 R N 0.696 121.215 120.500 0.033 0.000 2.081 83 R HA -0.136 4.256 4.340 0.086 0.000 0.235 83 R C 1.798 178.116 176.300 0.031 0.000 1.131 83 R CA 2.127 58.241 56.100 0.023 0.000 0.960 83 R CB -0.050 30.260 30.300 0.017 0.000 0.856 83 R HN 0.617 nan 8.270 nan 0.000 0.436 84 Q N 0.105 119.927 119.800 0.037 0.000 2.466 84 Q HA 0.036 4.428 4.340 0.086 0.000 0.210 84 Q C -0.248 175.772 176.000 0.034 0.000 0.961 84 Q CA 0.155 55.981 55.803 0.040 0.000 0.953 84 Q CB 0.306 29.068 28.738 0.041 0.000 1.011 84 Q HN 0.264 nan 8.270 nan 0.000 0.516 85 R N -0.987 119.532 120.500 0.032 0.000 3.776 85 R HA -0.198 4.194 4.340 0.086 0.000 0.312 85 R C 0.395 176.709 176.300 0.023 0.000 1.181 85 R CA 0.371 56.484 56.100 0.022 0.000 0.836 85 R CB -2.127 28.181 30.300 0.013 0.000 1.324 85 R HN 0.268 nan 8.270 nan 0.000 0.501 86 L N -0.421 120.823 121.223 0.035 0.000 2.585 86 L HA 0.227 4.619 4.340 0.086 0.000 0.226 86 L C 0.337 177.233 176.870 0.045 0.000 1.113 86 L CA 0.267 55.129 54.840 0.036 0.000 0.876 86 L CB 0.378 42.459 42.059 0.037 0.000 1.072 86 L HN 0.105 nan 8.230 nan 0.000 0.468 87 L N -0.896 120.363 121.223 0.059 0.000 2.472 87 L HA 0.421 4.813 4.340 0.086 0.000 0.260 87 L C -1.305 175.615 176.870 0.084 0.000 0.963 87 L CA -0.264 54.634 54.840 0.097 0.000 0.829 87 L CB 2.164 44.296 42.059 0.123 0.000 1.348 87 L HN -0.079 nan 8.230 nan 0.000 0.408 88 N N 2.214 120.962 118.700 0.081 0.000 2.372 88 N HA 0.560 5.352 4.740 0.086 0.000 0.291 88 N C -1.298 174.104 175.510 -0.179 0.000 1.024 88 N CA -0.800 52.194 53.050 -0.093 0.000 0.873 88 N CB 1.755 40.148 38.487 -0.157 0.000 1.206 88 N HN 0.445 nan 8.380 nan 0.000 0.486 89 R N 3.010 123.294 120.500 -0.359 0.000 2.255 89 R HA 0.363 4.755 4.340 0.086 0.000 0.326 89 R C -1.388 174.588 176.300 -0.540 0.000 0.986 89 R CA -0.327 55.453 56.100 -0.533 0.000 0.847 89 R CB 0.418 30.504 30.300 -0.356 0.000 1.111 89 R HN 0.409 nan 8.270 nan 0.000 0.452 90 F N 1.869 121.638 119.950 -0.301 0.000 2.480 90 F HA 0.390 4.968 4.527 0.086 0.000 0.329 90 F C 0.811 176.520 175.800 -0.152 0.000 1.091 90 F CA -0.155 57.745 58.000 -0.167 0.000 0.972 90 F CB 2.260 41.188 39.000 -0.121 0.000 1.150 90 F HN 0.507 nan 8.300 nan 0.000 0.467 101 Y N 2.356 122.744 120.300 0.147 0.000 2.524 101 Y HA 0.777 5.379 4.550 0.086 0.000 0.347 101 Y C -0.352 175.636 175.900 0.147 0.000 1.005 101 Y CA -0.668 57.521 58.100 0.148 0.000 1.025 101 Y CB 2.480 40.993 38.460 0.088 0.000 1.275 101 Y HN 0.458 nan 8.280 nan 0.000 0.460 102 R N 2.148 122.832 120.500 0.307 0.000 2.604 102 R HA 0.507 4.899 4.340 0.086 0.000 0.281 102 R C -1.601 174.802 176.300 0.172 0.000 1.020 102 R CA -0.982 55.250 56.100 0.220 0.000 0.899 102 R CB 2.165 32.611 30.300 0.243 0.000 1.205 102 R HN 0.590 nan 8.270 nan 0.000 0.450 103 L N 2.317 123.608 121.223 0.113 0.000 2.485 103 L HA 0.113 4.505 4.340 0.086 0.000 0.275 103 L C 1.234 178.153 176.870 0.082 0.000 1.207 103 L CA 0.252 55.139 54.840 0.078 0.000 0.855 103 L CB 0.504 42.592 42.059 0.049 0.000 1.114 103 L HN 0.744 nan 8.230 nan 0.000 0.485 104 T N -0.416 114.177 114.554 0.066 0.000 2.788 104 T HA 0.251 4.652 4.350 0.086 0.000 0.280 104 T C -1.812 172.914 174.700 0.044 0.000 0.984 104 T CA -1.677 60.457 62.100 0.056 0.000 0.972 104 T CB 1.124 70.016 68.868 0.039 0.000 1.039 104 T HN 0.351 nan 8.240 nan 0.000 0.530 105 P HA -0.047 nan 4.420 nan 0.000 0.216 105 P C 1.660 178.973 177.300 0.022 0.000 1.150 105 P CA 0.345 63.463 63.100 0.029 0.000 0.837 105 P CB -0.080 31.634 31.700 0.023 0.000 0.786 106 L N -0.142 121.090 121.223 0.014 0.000 2.017 106 L HA -0.049 4.342 4.340 0.086 0.000 0.208 106 L C 2.347 179.232 176.870 0.025 0.000 1.073 106 L CA 2.461 57.306 54.840 0.007 0.000 0.745 106 L CB -1.644 40.410 42.059 -0.008 0.000 0.894 106 L HN -0.033 nan 8.230 nan 0.000 0.432 107 G N -0.124 108.695 108.800 0.031 0.000 2.440 107 G HA2 -0.256 3.755 3.960 0.086 0.000 0.218 107 G HA3 -0.256 3.755 3.960 0.086 0.000 0.218 107 G C 1.598 176.528 174.900 0.049 0.000 1.154 107 G CA 1.014 46.138 45.100 0.039 0.000 0.767 107 G HN 0.387 nan 8.290 nan 0.000 0.552 108 I N 1.570 122.167 120.570 0.045 0.000 2.226 108 I HA -0.096 4.126 4.170 0.086 0.000 0.245 108 I C 3.010 179.161 176.117 0.056 0.000 1.100 108 I CA 1.492 62.820 61.300 0.048 0.000 1.374 108 I CB -1.215 36.809 38.000 0.040 0.000 1.057 108 I HN 0.265 nan 8.210 nan 0.000 0.413 109 G N 0.823 109.652 108.800 0.047 0.000 2.402 109 G HA2 -0.181 3.831 3.960 0.086 0.000 0.216 109 G HA3 -0.181 3.831 3.960 0.086 0.000 0.216 109 G C 1.807 176.750 174.900 0.072 0.000 1.162 109 G CA 0.365 45.493 45.100 0.046 0.000 0.777 109 G HN 0.294 nan 8.290 nan 0.000 0.539 110 I N 1.472 122.092 120.570 0.083 0.000 2.163 110 I HA -0.183 4.039 4.170 0.086 0.000 0.240 110 I C 3.248 179.523 176.117 0.263 0.000 1.081 110 I CA 1.816 63.201 61.300 0.142 0.000 1.353 110 I CB -0.509 37.574 38.000 0.138 0.000 1.054 110 I HN 0.291 nan 8.210 nan 0.000 0.407 111 T N -1.694 112.987 114.554 0.211 0.000 2.708 111 T HA -0.203 4.199 4.350 0.086 0.000 0.266 111 T C 1.575 176.391 174.700 0.193 0.000 1.037 111 T CA 1.524 63.758 62.100 0.223 0.000 1.146 111 T CB -0.602 68.334 68.868 0.113 0.000 0.865 111 T HN 0.177 nan 8.240 nan 0.000 0.435 112 D N 0.462 120.936 120.400 0.124 0.000 2.116 112 D HA -0.124 4.568 4.640 0.086 0.000 0.193 112 D C 1.648 177.989 176.300 0.068 0.000 0.998 112 D CA 1.149 55.199 54.000 0.083 0.000 0.836 112 D CB -0.666 40.174 40.800 0.066 0.000 0.951 112 D HN 0.507 nan 8.370 nan 0.000 0.449 113 Y N -0.041 120.220 120.300 -0.065 0.000 2.139 113 Y HA -0.342 4.260 4.550 0.086 0.000 0.282 113 Y C 1.862 177.619 175.900 -0.237 0.000 1.179 113 Y CA 1.685 59.662 58.100 -0.206 0.000 1.161 113 Y CB -0.477 37.760 38.460 -0.373 0.000 0.970 113 Y HN 0.066 nan 8.280 nan 0.000 0.511 114 Y N -0.329 119.974 120.300 0.005 0.000 2.177 114 Y HA -0.083 4.519 4.550 0.087 0.000 0.291 114 Y C 2.461 178.313 175.900 -0.079 0.000 1.117 114 Y CA 1.656 59.717 58.100 -0.065 0.000 1.114 114 Y CB -0.665 37.825 38.460 0.050 0.000 1.017 114 Y HN 0.179 nan 8.280 nan 0.000 0.505 115 I N -1.115 119.538 120.570 0.138 0.000 3.564 115 I HA 0.167 4.389 4.170 0.086 0.000 0.294 115 I C 0.740 176.868 176.117 0.018 0.000 1.289 115 I CA 0.241 61.581 61.300 0.067 0.000 1.325 115 I CB -0.081 37.959 38.000 0.066 0.000 1.039 115 I HN -0.095 nan 8.210 nan 0.000 0.474 116 R N 1.597 122.091 120.500 -0.010 0.000 2.500 116 R HA 0.314 4.706 4.340 0.086 0.000 0.275 116 R C -0.570 175.702 176.300 -0.046 0.000 1.051 116 R CA -0.208 55.878 56.100 -0.023 0.000 1.088 116 R CB 0.789 31.078 30.300 -0.019 0.000 1.063 116 R HN 0.240 nan 8.270 nan 0.000 0.511 117 Q N 2.225 122.008 119.800 -0.029 0.000 2.706 117 Q HA 0.284 4.675 4.340 0.086 0.000 0.250 117 Q C -0.917 175.071 176.000 -0.021 0.000 1.120 117 Q CA -0.069 55.717 55.803 -0.029 0.000 0.972 117 Q CB 1.259 29.987 28.738 -0.017 0.000 1.173 117 Q HN 0.254 nan 8.270 nan 0.000 0.522 118 R N 1.352 121.836 120.500 -0.028 0.000 2.608 118 R HA 0.178 4.570 4.340 0.086 0.000 0.277 118 R C -0.286 176.025 176.300 0.017 0.000 1.341 118 R CA -0.341 55.757 56.100 -0.003 0.000 1.199 118 R CB 0.486 30.787 30.300 0.001 0.000 1.156 118 R HN 0.207 nan 8.270 nan 0.000 0.558 119 E N 2.166 122.376 120.200 0.017 0.000 2.249 119 E HA 0.104 4.505 4.350 0.086 0.000 0.280 119 E C -1.018 175.619 176.600 0.061 0.000 1.016 119 E CA -0.769 55.655 56.400 0.039 0.000 0.830 119 E CB 0.905 30.613 29.700 0.013 0.000 1.081 119 E HN 0.264 nan 8.360 nan 0.000 0.395 120 F N 2.666 122.596 119.950 -0.034 0.000 2.411 120 F HA 0.315 4.893 4.527 0.085 0.000 0.350 120 F C 0.087 175.865 175.800 -0.038 0.000 1.114 120 F CA -0.206 57.773 58.000 -0.034 0.000 1.135 120 F CB 0.656 39.632 39.000 -0.041 0.000 1.120 120 F HN 0.300 nan 8.300 nan 0.000 0.495 121 S N 2.061 117.246 115.700 -0.859 0.000 2.588 121 S HA 0.300 4.822 4.470 0.086 0.000 0.275 121 S C 0.457 174.559 174.600 -0.830 0.000 1.130 121 S CA -0.054 57.798 58.200 -0.581 0.000 0.855 121 S CB 1.283 64.320 63.200 -0.273 0.000 1.116 121 S HN 0.789 nan 8.310 nan 0.000 0.472 122 T N -0.028 114.272 114.554 -0.423 0.000 2.951 122 T HA -0.050 4.351 4.350 0.086 0.000 0.268 122 T C 1.717 176.276 174.700 -0.235 0.000 1.073 122 T CA 0.925 62.851 62.100 -0.290 0.000 1.134 122 T CB -0.543 68.270 68.868 -0.092 0.000 0.884 122 T HN 0.402 nan 8.240 nan 0.000 0.479 123 L N 1.969 123.069 121.223 -0.205 0.000 1.990 123 L HA -0.054 4.338 4.340 0.086 0.000 0.213 123 L C 2.888 179.667 176.870 -0.152 0.000 1.072 123 L CA 1.912 56.665 54.840 -0.145 0.000 0.755 123 L CB -1.038 40.949 42.059 -0.120 0.000 0.889 123 L HN 0.324 nan 8.230 nan 0.000 0.432 124 R N -0.955 119.418 120.500 -0.213 0.000 2.133 124 R HA -0.261 4.131 4.340 0.086 0.000 0.245 124 R C 2.320 178.542 176.300 -0.130 0.000 1.137 124 R CA 2.390 58.386 56.100 -0.175 0.000 0.947 124 R CB -0.666 29.495 30.300 -0.230 0.000 0.865 124 R HN 0.365 nan 8.270 nan 0.000 0.437 125 L N 1.042 122.164 121.223 -0.168 0.000 2.017 125 L HA -0.054 4.338 4.340 0.086 0.000 0.208 125 L C 0.817 177.659 176.870 -0.046 0.000 1.073 125 L CA 1.589 56.383 54.840 -0.076 0.000 0.745 125 L CB -0.445 41.583 42.059 -0.051 0.000 0.894 125 L HN 0.108 nan 8.230 nan 0.000 0.432 129 L N 1.578 122.819 121.223 0.030 0.000 2.083 129 L HA -0.079 4.313 4.340 0.086 0.000 0.209 129 L C 2.071 178.967 176.870 0.043 0.000 1.083 129 L CA 2.445 57.310 54.840 0.041 0.000 0.752 129 L CB -0.824 41.245 42.059 0.018 0.000 0.899 129 L HN 0.227 nan 8.230 nan 0.000 0.433 130 S N -0.843 114.872 115.700 0.024 0.000 2.362 130 S HA -0.065 4.457 4.470 0.086 0.000 0.221 130 S C 2.062 176.675 174.600 0.022 0.000 1.032 130 S CA 0.802 59.013 58.200 0.019 0.000 0.973 130 S CB -0.419 62.785 63.200 0.007 0.000 0.849 130 S HN 0.313 nan 8.310 nan 0.000 0.465 131 I N 1.489 122.071 120.570 0.020 0.000 2.194 131 I HA -0.164 4.058 4.170 0.086 0.000 0.246 131 I C 2.515 178.643 176.117 0.018 0.000 1.093 131 I CA 1.007 62.315 61.300 0.014 0.000 1.355 131 I CB -0.377 37.630 38.000 0.011 0.000 1.046 131 I HN 0.188 nan 8.210 nan 0.000 0.413 132 V N 0.499 120.438 119.914 0.042 0.000 2.358 132 V HA -0.268 3.903 4.120 0.086 0.000 0.246 132 V C 2.611 178.730 176.094 0.042 0.000 1.047 132 V CA 1.924 64.252 62.300 0.047 0.000 1.035 132 V CB -0.443 31.463 31.823 0.138 0.000 0.658 132 V HN 0.460 nan 8.190 nan 0.000 0.452 133 A N 0.251 123.105 122.820 0.057 0.000 1.884 133 A HA -0.191 4.180 4.320 0.086 0.000 0.219 133 A C 2.408 180.002 177.584 0.018 0.000 1.197 133 A CA 2.417 54.480 52.037 0.043 0.000 0.637 133 A CB -1.660 17.362 19.000 0.038 0.000 0.827 133 A HN 0.671 nan 8.150 nan 0.000 0.450 134 G N -0.883 107.922 108.800 0.009 0.000 2.446 134 G HA2 -0.238 3.773 3.960 0.086 0.000 0.217 134 G HA3 -0.238 3.773 3.960 0.086 0.000 0.217 134 G C 1.382 176.273 174.900 -0.015 0.000 1.168 134 G CA 0.997 46.095 45.100 -0.003 0.000 0.771 134 G HN 0.538 nan 8.290 nan 0.000 0.551 135 E N -0.341 119.845 120.200 -0.022 0.000 2.338 135 E HA -0.005 4.397 4.350 0.086 0.000 0.197 135 E C 2.341 178.908 176.600 -0.054 0.000 1.007 135 E CA 0.302 56.676 56.400 -0.043 0.000 0.849 135 E CB 0.058 29.725 29.700 -0.054 0.000 0.774 135 E HN 0.367 nan 8.360 nan 0.000 0.506 136 L N 1.128 122.327 121.223 -0.039 0.000 2.145 136 L HA -0.016 4.376 4.340 0.086 0.000 0.201 136 L C 2.354 179.211 176.870 -0.021 0.000 1.075 136 L CA 1.443 56.260 54.840 -0.038 0.000 0.773 136 L CB -0.354 41.697 42.059 -0.014 0.000 0.936 136 L HN -0.114 nan 8.230 nan 0.000 0.451 137 K N -0.390 120.005 120.400 -0.008 0.000 2.152 137 K HA -0.271 4.101 4.320 0.086 0.000 0.206 137 K C 2.330 178.920 176.600 -0.016 0.000 1.048 137 K CA 1.774 58.058 56.287 -0.005 0.000 0.933 137 K CB -0.091 32.409 32.500 0.001 0.000 0.721 137 K HN 0.220 nan 8.250 nan 0.000 0.447 138 R N 0.169 120.653 120.500 -0.026 0.000 2.057 138 R HA -0.056 4.335 4.340 0.086 0.000 0.229 138 R C 2.252 178.520 176.300 -0.053 0.000 1.136 138 R CA 1.395 57.474 56.100 -0.036 0.000 0.952 138 R CB -0.459 29.817 30.300 -0.039 0.000 0.848 138 R HN 0.262 nan 8.270 nan 0.000 0.430 139 A N 0.861 123.642 122.820 -0.064 0.000 1.917 139 A HA -0.181 4.191 4.320 0.086 0.000 0.219 139 A C 2.389 179.935 177.584 -0.063 0.000 1.182 139 A CA 1.964 53.952 52.037 -0.082 0.000 0.633 139 A CB -0.994 17.957 19.000 -0.082 0.000 0.819 139 A HN 0.592 nan 8.150 nan 0.000 0.448 140 A N -0.129 122.671 122.820 -0.032 0.000 1.877 140 A HA -0.190 4.181 4.320 0.086 0.000 0.216 140 A C 1.831 179.405 177.584 -0.016 0.000 1.186 140 A CA 1.857 53.888 52.037 -0.009 0.000 0.620 140 A CB -0.637 18.366 19.000 0.005 0.000 0.822 140 A HN 0.477 nan 8.150 nan 0.000 0.443 141 D N 0.172 120.559 120.400 -0.022 0.000 2.104 141 D HA -0.127 4.565 4.640 0.086 0.000 0.194 141 D C 2.288 178.568 176.300 -0.034 0.000 0.994 141 D CA 1.660 55.648 54.000 -0.021 0.000 0.830 141 D CB -0.573 40.217 40.800 -0.018 0.000 0.959 141 D HN 0.410 nan 8.370 nan 0.000 0.452 142 A N 1.136 123.921 122.820 -0.059 0.000 1.903 142 A HA -0.181 4.191 4.320 0.086 0.000 0.219 142 A C 2.309 179.811 177.584 -0.137 0.000 1.191 142 A CA 2.826 54.811 52.037 -0.086 0.000 0.638 142 A CB -0.771 18.101 19.000 -0.213 0.000 0.823 142 A HN 0.281 nan 8.150 nan 0.000 0.451 143 A N -1.189 121.521 122.820 -0.183 0.000 2.016 143 A HA 0.004 4.376 4.320 0.086 0.000 0.217 143 A C 1.869 179.431 177.584 -0.036 0.000 1.162 143 A CA 1.456 53.349 52.037 -0.240 0.000 0.662 143 A CB -0.356 18.663 19.000 0.033 0.000 0.812 143 A HN 0.615 nan 8.150 nan 0.000 0.450 144 E N 0.232 120.425 120.200 -0.012 0.000 2.150 144 E HA -0.151 4.251 4.350 0.086 0.000 0.193 144 E C 0.180 176.779 176.600 -0.001 0.000 0.985 144 E CA 1.221 57.631 56.400 0.015 0.000 0.814 144 E CB 0.045 29.751 29.700 0.009 0.000 0.752 144 E HN 0.870 nan 8.360 nan 0.000 0.466 145 E N -0.449 119.727 120.200 -0.041 0.000 2.561 145 E HA 0.360 4.762 4.350 0.086 0.000 0.225 145 E C 0.336 176.835 176.600 -0.169 0.000 1.035 145 E CA -0.487 55.872 56.400 -0.070 0.000 0.904 145 E CB 1.148 30.807 29.700 -0.068 0.000 1.291 145 E HN 0.105 nan 8.360 nan 0.000 0.444 146 G N 1.822 110.566 108.800 -0.093 0.000 2.379 146 G HA2 0.405 4.417 3.960 0.086 0.000 0.287 146 G HA3 0.405 4.417 3.960 0.086 0.000 0.287 146 G C 0.433 175.131 174.900 -0.336 0.000 1.422 146 G CA 0.026 45.060 45.100 -0.110 0.000 1.081 146 G HN 0.794 nan 8.290 nan 0.000 0.569 147 G N -1.758 107.046 108.800 0.006 0.000 2.356 147 G HA2 0.416 4.427 3.960 0.086 0.000 0.281 147 G HA3 0.416 4.427 3.960 0.086 0.000 0.281 147 G C -1.143 173.949 174.900 0.319 0.000 1.246 147 G CA 0.198 45.297 45.100 -0.002 0.000 0.889 147 G HN 0.793 nan 8.290 nan 0.000 0.486 148 D N 0.304 120.865 120.400 0.268 0.000 2.384 148 D HA 0.104 4.796 4.640 0.086 0.000 0.244 148 D C 1.403 177.957 176.300 0.422 0.000 1.251 148 D CA 0.237 54.420 54.000 0.306 0.000 0.961 148 D CB 0.716 41.678 40.800 0.269 0.000 1.116 148 D HN 0.662 nan 8.370 nan 0.000 0.484 149 E N -0.124 120.212 120.200 0.228 0.000 2.204 149 E HA -0.214 4.187 4.350 0.086 0.000 0.195 149 E C 1.709 178.402 176.600 0.155 0.000 0.990 149 E CA 0.961 57.448 56.400 0.145 0.000 0.821 149 E CB -0.480 29.146 29.700 -0.125 0.000 0.750 149 E HN 0.406 nan 8.360 nan 0.000 0.477 150 F N 1.366 121.457 119.950 0.234 0.000 2.234 150 F HA -0.105 4.478 4.527 0.093 0.000 0.299 150 F C 2.606 178.536 175.800 0.216 0.000 1.087 150 F CA 1.390 59.511 58.000 0.203 0.000 1.340 150 F CB -0.562 38.520 39.000 0.137 0.000 1.031 150 F HN 0.243 nan 8.300 nan 0.000 0.500 151 H N -1.809 117.424 119.070 0.271 0.000 2.470 151 H HA -0.136 4.470 4.556 0.085 0.000 0.289 151 H C 1.845 177.150 175.328 -0.039 0.000 1.033 151 H CA 1.388 57.474 56.048 0.063 0.000 1.331 151 H CB -0.401 29.323 29.762 -0.063 0.000 1.414 151 H HN 0.297 nan 8.280 nan 0.000 0.545 152 W N 0.496 121.888 121.300 0.155 0.000 2.407 152 W HA -0.102 4.629 4.660 0.118 0.000 0.305 152 W C 2.845 179.416 176.519 0.087 0.000 1.196 152 W CA 1.327 58.726 57.345 0.089 0.000 1.311 152 W CB -0.672 28.879 29.460 0.152 0.000 1.135 152 W HN 0.346 nan 8.180 nan 0.000 0.514 153 H N -0.225 119.008 119.070 0.272 0.000 2.421 153 H HA -0.052 4.553 4.556 0.081 0.000 0.298 153 H C 2.241 177.671 175.328 0.171 0.000 1.087 153 H CA 1.904 58.071 56.048 0.198 0.000 1.330 153 H CB 0.069 29.913 29.762 0.136 0.000 1.388 153 H HN -0.064 nan 8.280 nan 0.000 0.526 154 R N -0.874 119.688 120.500 0.103 0.000 2.175 154 R HA 0.093 4.484 4.340 0.086 0.000 0.202 154 R C 0.708 176.950 176.300 -0.095 0.000 1.018 154 R CA 0.794 56.903 56.100 0.015 0.000 1.029 154 R CB 0.490 30.851 30.300 0.102 0.000 0.959 154 R HN 0.365 nan 8.270 nan 0.000 0.480 155 N N -0.534 118.037 118.700 -0.216 0.000 2.181 155 N HA -0.024 4.768 4.740 0.086 0.000 0.207 155 N C 0.976 176.323 175.510 -0.272 0.000 1.182 155 N CA 0.390 53.265 53.050 -0.292 0.000 0.893 155 N CB 1.700 39.908 38.487 -0.465 0.000 1.032 155 N HN 0.083 nan 8.380 nan 0.000 0.513 156 V N -1.156 118.641 119.914 -0.194 0.000 3.165 156 V HA 0.154 4.326 4.120 0.086 0.000 0.231 156 V C 1.625 177.723 176.094 0.007 0.000 1.365 156 V CA 0.053 62.309 62.300 -0.073 0.000 1.286 156 V CB -0.286 31.517 31.823 -0.035 0.000 1.081 156 V HN 0.033 nan 8.190 nan 0.000 0.477 157 Y N 2.103 122.355 120.300 -0.081 0.000 2.153 157 Y HA 0.133 4.727 4.550 0.074 0.000 0.289 157 Y C 2.460 178.163 175.900 -0.328 0.000 1.127 157 Y CA 2.802 60.779 58.100 -0.205 0.000 1.131 157 Y CB -0.584 37.715 38.460 -0.268 0.000 0.995 157 Y HN 0.326 nan 8.280 nan 0.000 0.505 158 A N 0.539 123.170 122.820 -0.315 0.000 1.858 158 A HA -0.092 4.280 4.320 0.086 0.000 0.216 158 A C 0.025 177.435 177.584 -0.290 0.000 1.190 158 A CA 1.743 53.556 52.037 -0.374 0.000 0.617 158 A CB -2.030 16.887 19.000 -0.138 0.000 0.827 158 A HN 0.418 nan 8.150 nan 0.000 0.443 159 P HA -0.194 nan 4.420 nan 0.000 0.216 159 P C 1.530 178.697 177.300 -0.221 0.000 1.154 159 P CA 1.110 64.118 63.100 -0.153 0.000 0.865 159 P CB -0.159 31.461 31.700 -0.133 0.000 0.789 160 L N -0.847 120.200 121.223 -0.293 0.000 2.027 160 L HA -0.156 4.236 4.340 0.086 0.000 0.206 160 L C 2.588 179.199 176.870 -0.431 0.000 1.074 160 L CA 1.624 56.266 54.840 -0.331 0.000 0.745 160 L CB -0.642 41.240 42.059 -0.294 0.000 0.898 160 L HN -0.045 nan 8.230 nan 0.000 0.433 161 K N -1.051 118.950 120.400 -0.665 0.000 2.155 161 K HA -0.167 4.205 4.320 0.086 0.000 0.203 161 K C 1.524 177.771 176.600 -0.590 0.000 1.052 161 K CA 1.351 57.142 56.287 -0.825 0.000 0.948 161 K CB 0.168 31.791 32.500 -1.461 0.000 0.728 161 K HN 0.184 nan 8.250 nan 0.000 0.448 162 Y N -1.278 118.868 120.300 -0.257 0.000 2.430 162 Y HA 0.159 4.766 4.550 0.096 0.000 0.254 162 Y C 1.982 177.798 175.900 -0.140 0.000 1.088 162 Y CA 0.171 58.167 58.100 -0.173 0.000 1.267 162 Y CB 0.973 39.341 38.460 -0.153 0.000 1.204 162 Y HN 0.198 nan 8.280 nan 0.000 0.515 163 S N -2.445 113.237 115.700 -0.030 0.000 2.882 163 S HA 0.062 4.584 4.470 0.086 0.000 0.258 163 S C 1.509 176.037 174.600 -0.121 0.000 1.081 163 S CA 0.584 58.754 58.200 -0.050 0.000 0.886 163 S CB -0.553 62.625 63.200 -0.037 0.000 0.855 163 S HN -0.075 nan 8.310 nan 0.000 0.467 164 V N 3.252 123.037 119.914 -0.215 0.000 2.270 164 V HA 0.029 4.201 4.120 0.086 0.000 0.245 164 V C 3.265 179.090 176.094 -0.449 0.000 1.043 164 V CA 1.974 64.044 62.300 -0.383 0.000 1.014 164 V CB -1.477 30.065 31.823 -0.468 0.000 0.645 164 V HN 0.658 nan 8.190 nan 0.000 0.447 165 A N -0.203 122.418 122.820 -0.331 0.000 1.948 165 A HA -0.257 4.115 4.320 0.086 0.000 0.220 165 A C 2.165 179.716 177.584 -0.056 0.000 1.177 165 A CA 2.005 53.921 52.037 -0.202 0.000 0.636 165 A CB -0.464 18.438 19.000 -0.163 0.000 0.815 165 A HN 0.648 nan 8.150 nan 0.000 0.449 166 E N -0.583 119.592 120.200 -0.042 0.000 2.152 166 E HA -0.058 4.344 4.350 0.086 0.000 0.192 166 E C 1.700 178.333 176.600 0.054 0.000 0.983 166 E CA 1.017 57.427 56.400 0.018 0.000 0.818 166 E CB -0.187 29.525 29.700 0.019 0.000 0.758 166 E HN 0.750 nan 8.360 nan 0.000 0.467 167 I N 0.176 120.780 120.570 0.056 0.000 3.419 167 I HA -0.089 4.133 4.170 0.086 0.000 0.286 167 I C 1.552 177.850 176.117 0.302 0.000 1.268 167 I CA 0.103 61.481 61.300 0.130 0.000 1.414 167 I CB 0.018 38.080 38.000 0.104 0.000 1.074 167 I HN -0.065 nan 8.210 nan 0.000 0.457 168 F N 1.449 121.402 119.950 0.005 0.000 2.325 168 F HA -0.116 4.463 4.527 0.086 0.000 0.299 168 F C 2.018 177.827 175.800 0.015 0.000 1.090 168 F CA 0.959 58.965 58.000 0.011 0.000 1.392 168 F CB -0.673 38.330 39.000 0.006 0.000 1.053 168 F HN 0.099 nan 8.300 nan 0.000 0.521 169 D N -0.967 119.556 120.400 0.204 0.000 2.194 169 D HA -0.082 4.610 4.640 0.086 0.000 0.204 169 D C 2.378 178.729 176.300 0.085 0.000 0.964 169 D CA 0.994 55.061 54.000 0.111 0.000 0.846 169 D CB -0.217 40.631 40.800 0.079 0.000 0.962 169 D HN 0.005 nan 8.370 nan 0.000 0.490 170 S N -0.228 115.528 115.700 0.094 0.000 2.423 170 S HA -0.007 4.515 4.470 0.086 0.000 0.231 170 S C 1.972 176.616 174.600 0.074 0.000 1.014 170 S CA 0.434 58.678 58.200 0.074 0.000 0.965 170 S CB 0.075 63.316 63.200 0.068 0.000 0.785 170 S HN 0.237 nan 8.310 nan 0.000 0.495 171 I N 0.953 121.571 120.570 0.081 0.000 2.400 171 I HA -0.076 4.146 4.170 0.086 0.000 0.248 171 I C 2.191 178.344 176.117 0.060 0.000 1.109 171 I CA 0.818 62.154 61.300 0.060 0.000 1.425 171 I CB -0.265 37.745 38.000 0.017 0.000 1.094 171 I HN 0.161 nan 8.210 nan 0.000 0.425 172 D N 1.135 121.562 120.400 0.045 0.000 2.157 172 D HA -0.279 4.413 4.640 0.086 0.000 0.191 172 D C 2.057 178.389 176.300 0.054 0.000 1.004 172 D CA 1.625 55.649 54.000 0.040 0.000 0.854 172 D CB -0.014 40.803 40.800 0.029 0.000 0.936 172 D HN 0.138 nan 8.370 nan 0.000 0.446 173 L N -0.037 121.222 121.223 0.060 0.000 2.056 173 L HA -0.080 4.312 4.340 0.086 0.000 0.207 173 L C 2.328 179.256 176.870 0.098 0.000 1.078 173 L CA 1.906 56.784 54.840 0.064 0.000 0.749 173 L CB -0.959 41.135 42.059 0.058 0.000 0.901 173 L HN 0.077 nan 8.230 nan 0.000 0.433 174 T N -1.028 113.600 114.554 0.124 0.000 2.746 174 T HA -0.211 4.191 4.350 0.086 0.000 0.267 174 T C 1.819 176.679 174.700 0.267 0.000 1.039 174 T CA 1.505 63.732 62.100 0.212 0.000 1.142 174 T CB -0.197 68.778 68.868 0.178 0.000 0.866 174 T HN 0.428 nan 8.240 nan 0.000 0.444 175 Q N 0.676 120.588 119.800 0.187 0.000 2.077 175 Q HA -0.144 4.248 4.340 0.086 0.000 0.206 175 Q C 2.637 178.701 176.000 0.106 0.000 0.989 175 Q CA 1.435 57.330 55.803 0.153 0.000 0.853 175 Q CB -0.187 28.679 28.738 0.213 0.000 0.907 175 Q HN 0.496 nan 8.270 nan 0.000 0.418 176 R N -0.176 120.378 120.500 0.091 0.000 2.120 176 R HA -0.092 4.300 4.340 0.086 0.000 0.234 176 R C 0.812 177.134 176.300 0.037 0.000 1.123 176 R CA 0.296 56.427 56.100 0.052 0.000 0.975 176 R CB -0.257 30.053 30.300 0.017 0.000 0.866 176 R HN 0.100 nan 8.270 nan 0.000 0.446 180 E N 1.253 121.434 120.200 -0.031 0.000 2.077 180 E HA -0.187 4.214 4.350 0.086 0.000 0.193 180 E C 1.852 178.423 176.600 -0.049 0.000 0.989 180 E CA 1.128 57.522 56.400 -0.010 0.000 0.800 180 E CB 0.074 29.784 29.700 0.018 0.000 0.746 180 E HN 0.423 nan 8.360 nan 0.000 0.452 181 Q N 0.655 120.390 119.800 -0.109 0.000 1.993 181 Q HA -0.194 4.198 4.340 0.086 0.000 0.202 181 Q C 2.270 178.176 176.000 -0.156 0.000 0.984 181 Q CA 1.541 57.266 55.803 -0.131 0.000 0.837 181 Q CB 0.021 28.644 28.738 -0.193 0.000 0.902 181 Q HN 0.256 nan 8.270 nan 0.000 0.423 182 Q N -0.323 119.326 119.800 -0.252 0.000 2.028 182 Q HA -0.303 4.089 4.340 0.086 0.000 0.213 182 Q C 2.308 178.271 176.000 -0.061 0.000 1.017 182 Q CA 2.099 57.731 55.803 -0.285 0.000 0.875 182 Q CB -0.185 28.395 28.738 -0.263 0.000 0.962 182 Q HN 0.443 nan 8.270 nan 0.000 0.413 183 Q N -0.137 119.643 119.800 -0.033 0.000 2.112 183 Q HA -0.251 4.140 4.340 0.086 0.000 0.206 183 Q C 2.066 178.073 176.000 0.012 0.000 0.987 183 Q CA 1.671 57.472 55.803 -0.002 0.000 0.858 183 Q CB -0.185 28.560 28.738 0.011 0.000 0.905 183 Q HN 0.308 nan 8.270 nan 0.000 0.420 184 Q N 0.133 119.936 119.800 0.005 0.000 2.079 184 Q HA -0.080 4.312 4.340 0.086 0.000 0.200 184 Q C 2.034 178.062 176.000 0.045 0.000 0.974 184 Q CA 1.174 56.989 55.803 0.021 0.000 0.840 184 Q CB -0.214 28.527 28.738 0.005 0.000 0.898 184 Q HN 0.187 nan 8.270 nan 0.000 0.430 185 V N 0.641 120.587 119.914 0.053 0.000 2.332 185 V HA -0.283 3.888 4.120 0.086 0.000 0.248 185 V C 2.189 178.392 176.094 0.181 0.000 1.055 185 V CA 2.113 64.489 62.300 0.127 0.000 1.038 185 V CB -0.514 31.401 31.823 0.152 0.000 0.651 185 V HN 0.322 nan 8.190 nan 0.000 0.450 186 K N -0.173 120.306 120.400 0.131 0.000 1.991 186 K HA -0.235 4.137 4.320 0.086 0.000 0.212 186 K C 2.118 178.788 176.600 0.117 0.000 1.049 186 K CA 2.000 58.322 56.287 0.058 0.000 0.932 186 K CB -0.405 32.012 32.500 -0.139 0.000 0.717 186 K HN 0.364 nan 8.250 nan 0.000 0.441 187 D N 0.763 121.209 120.400 0.077 0.000 2.116 187 D HA -0.173 4.519 4.640 0.086 0.000 0.193 187 D C 1.446 177.796 176.300 0.082 0.000 0.998 187 D CA 1.256 55.301 54.000 0.074 0.000 0.836 187 D CB -0.192 40.642 40.800 0.056 0.000 0.951 187 D HN 0.130 nan 8.370 nan 0.000 0.449 188 D N -0.185 120.266 120.400 0.085 0.000 2.104 188 D HA -0.127 4.565 4.640 0.086 0.000 0.194 188 D C 2.311 178.670 176.300 0.098 0.000 0.994 188 D CA 0.577 54.626 54.000 0.083 0.000 0.830 188 D CB -0.308 40.540 40.800 0.081 0.000 0.959 188 D HN 0.344 nan 8.370 nan 0.000 0.452 189 I N 1.084 121.737 120.570 0.138 0.000 2.315 189 I HA -0.199 4.023 4.170 0.086 0.000 0.248 189 I C 2.379 178.566 176.117 0.116 0.000 1.117 189 I CA 0.829 62.214 61.300 0.142 0.000 1.404 189 I CB -0.128 37.999 38.000 0.213 0.000 1.071 189 I HN -0.092 nan 8.210 nan 0.000 0.419 190 A N -0.162 122.736 122.820 0.130 0.000 2.070 190 A HA -0.201 4.171 4.320 0.086 0.000 0.220 190 A C 2.242 179.869 177.584 0.071 0.000 1.159 190 A CA 1.268 53.367 52.037 0.103 0.000 0.656 190 A CB -0.316 18.749 19.000 0.108 0.000 0.800 190 A HN 0.397 nan 8.150 nan 0.000 0.453 191 Q N -0.400 119.439 119.800 0.066 0.000 2.096 191 Q HA 0.046 4.438 4.340 0.086 0.000 0.197 191 Q C 1.921 177.946 176.000 0.042 0.000 0.964 191 Q CA 1.012 56.845 55.803 0.050 0.000 0.838 191 Q CB -0.277 28.489 28.738 0.047 0.000 0.906 191 Q HN 0.731 nan 8.270 nan 0.000 0.444 192 L N 0.178 121.429 121.223 0.047 0.000 2.552 192 L HA -0.069 4.323 4.340 0.086 0.000 0.227 192 L C 1.396 178.283 176.870 0.028 0.000 1.146 192 L CA 0.071 54.933 54.840 0.037 0.000 0.858 192 L CB -0.060 42.024 42.059 0.042 0.000 0.969 192 L HN 0.103 nan 8.230 nan 0.000 0.451 193 L N -1.184 120.058 121.223 0.031 0.000 2.590 193 L HA 0.186 4.578 4.340 0.086 0.000 0.227 193 L C 0.955 177.835 176.870 0.017 0.000 1.099 193 L CA 0.520 55.371 54.840 0.019 0.000 0.872 193 L CB -0.702 41.368 42.059 0.020 0.000 1.088 193 L HN 0.169 nan 8.230 nan 0.000 0.479 202 S N 1.547 117.253 115.700 0.011 0.000 2.382 202 S HA -0.084 4.438 4.470 0.086 0.000 0.228 202 S C 1.843 176.458 174.600 0.024 0.000 1.027 202 S CA 1.943 60.152 58.200 0.015 0.000 0.991 202 S CB -0.621 62.586 63.200 0.012 0.000 0.823 202 S HN 0.466 nan 8.310 nan 0.000 0.469 203 S N 1.329 117.045 115.700 0.027 0.000 2.382 203 S HA -0.102 4.420 4.470 0.086 0.000 0.228 203 S C 2.038 176.669 174.600 0.052 0.000 1.027 203 S CA 1.275 59.498 58.200 0.037 0.000 0.991 203 S CB -0.860 62.361 63.200 0.036 0.000 0.823 203 S HN 0.742 nan 8.310 nan 0.000 0.469 204 C N 1.611 120.940 119.300 0.048 0.000 2.432 204 C HA 0.010 4.522 4.460 0.086 0.000 0.280 204 C C 2.488 177.518 174.990 0.066 0.000 1.353 204 C CA 0.151 59.207 59.018 0.062 0.000 1.766 204 C CB -1.228 26.536 27.740 0.040 0.000 1.924 204 C HN 0.609 nan 8.230 nan 0.000 0.509 205 E N 0.313 120.541 120.200 0.047 0.000 2.152 205 E HA -0.119 4.283 4.350 0.086 0.000 0.192 205 E C 2.073 178.714 176.600 0.069 0.000 0.983 205 E CA 0.496 56.925 56.400 0.049 0.000 0.818 205 E CB -0.113 29.604 29.700 0.029 0.000 0.758 205 E HN 0.358 nan 8.360 nan 0.000 0.467 206 L N 0.797 122.058 121.223 0.064 0.000 2.017 206 L HA -0.149 4.243 4.340 0.086 0.000 0.208 206 L C 2.014 178.940 176.870 0.094 0.000 1.073 206 L CA 1.618 56.498 54.840 0.067 0.000 0.745 206 L CB -0.744 41.346 42.059 0.052 0.000 0.894 206 L HN 0.194 nan 8.230 nan 0.000 0.432 207 L N -1.639 119.651 121.223 0.113 0.000 2.093 207 L HA -0.220 4.171 4.340 0.086 0.000 0.208 207 L C 2.491 179.508 176.870 0.244 0.000 1.085 207 L CA 0.766 55.697 54.840 0.151 0.000 0.755 207 L CB -0.476 41.677 42.059 0.158 0.000 0.904 207 L HN 0.249 nan 8.230 nan 0.000 0.435 208 L N -0.812 120.567 121.223 0.259 0.000 2.005 208 L HA -0.213 4.179 4.340 0.086 0.000 0.207 208 L C 2.902 179.976 176.870 0.340 0.000 1.072 208 L CA 1.448 56.509 54.840 0.368 0.000 0.744 208 L CB -0.692 41.481 42.059 0.189 0.000 0.895 208 L HN 0.335 nan 8.230 nan 0.000 0.433 209 S N 0.420 116.234 115.700 0.190 0.000 2.427 209 S HA -0.331 4.191 4.470 0.086 0.000 0.231 209 S C 1.896 176.564 174.600 0.114 0.000 1.045 209 S CA 2.240 60.521 58.200 0.135 0.000 1.154 209 S CB -0.351 62.900 63.200 0.085 0.000 1.093 209 S HN 0.391 nan 8.310 nan 0.000 0.422 210 E N -0.005 120.244 120.200 0.082 0.000 2.265 210 E HA -0.017 4.385 4.350 0.086 0.000 0.196 210 E C 2.119 178.715 176.600 -0.006 0.000 0.996 210 E CA 1.377 57.800 56.400 0.038 0.000 0.832 210 E CB -0.489 29.231 29.700 0.033 0.000 0.756 210 E HN 0.683 nan 8.360 nan 0.000 0.491 211 T N -0.545 113.997 114.554 -0.020 0.000 2.737 211 T HA -0.126 4.276 4.350 0.086 0.000 0.265 211 T C 1.901 176.427 174.700 -0.290 0.000 1.038 211 T CA 1.403 63.361 62.100 -0.236 0.000 1.144 211 T CB -0.298 68.320 68.868 -0.417 0.000 0.866 211 T HN 0.186 nan 8.240 nan 0.000 0.434 212 S N 1.520 117.171 115.700 -0.081 0.000 2.365 212 S HA -0.116 4.405 4.470 0.086 0.000 0.225 212 S C 2.434 177.016 174.600 -0.030 0.000 1.039 212 S CA 1.241 59.441 58.200 0.000 0.000 1.033 212 S CB -1.263 62.052 63.200 0.192 0.000 0.887 212 S HN 0.610 nan 8.310 nan 0.000 0.447 213 G N 1.987 110.785 108.800 -0.003 0.000 2.529 213 G HA2 -0.279 3.733 3.960 0.086 0.000 0.219 213 G HA3 -0.279 3.733 3.960 0.086 0.000 0.219 213 G C 1.488 176.375 174.900 -0.021 0.000 1.177 213 G CA 1.780 46.877 45.100 -0.004 0.000 0.773 213 G HN 0.538 nan 8.290 nan 0.000 0.573 214 T N 1.245 115.775 114.554 -0.039 0.000 2.684 214 T HA -0.099 4.302 4.350 0.086 0.000 0.267 214 T C 2.304 176.976 174.700 -0.047 0.000 1.036 214 T CA 1.132 63.223 62.100 -0.014 0.000 1.148 214 T CB -0.260 68.602 68.868 -0.011 0.000 0.863 214 T HN 0.051 nan 8.240 nan 0.000 0.436 215 L N 0.743 121.875 121.223 -0.152 0.000 2.131 215 L HA 0.042 4.433 4.340 0.086 0.000 0.210 215 L C 2.545 179.354 176.870 -0.101 0.000 1.092 215 L CA 1.441 56.172 54.840 -0.182 0.000 0.759 215 L CB -0.647 41.247 42.059 -0.276 0.000 0.903 215 L HN 0.093 nan 8.230 nan 0.000 0.435 216 R N -0.520 119.942 120.500 -0.064 0.000 2.075 216 R HA -0.055 4.337 4.340 0.086 0.000 0.226 216 R C 2.189 178.477 176.300 -0.020 0.000 1.114 216 R CA 1.125 57.205 56.100 -0.034 0.000 0.972 216 R CB -0.248 30.044 30.300 -0.015 0.000 0.869 216 R HN 0.297 nan 8.270 nan 0.000 0.437 217 E N 0.313 120.508 120.200 -0.009 0.000 2.077 217 E HA -0.190 4.212 4.350 0.086 0.000 0.193 217 E C 1.867 178.472 176.600 0.009 0.000 0.989 217 E CA 1.177 57.578 56.400 0.002 0.000 0.800 217 E CB -0.086 29.619 29.700 0.009 0.000 0.746 217 E HN 0.341 nan 8.360 nan 0.000 0.452 218 L N 1.016 122.253 121.223 0.024 0.000 1.971 218 L HA -0.280 4.111 4.340 0.086 0.000 0.215 218 L C 2.840 179.713 176.870 0.005 0.000 1.072 218 L CA 2.097 56.964 54.840 0.045 0.000 0.758 218 L CB -0.678 41.410 42.059 0.049 0.000 0.889 218 L HN 0.307 nan 8.230 nan 0.000 0.433 219 Q N -1.440 118.345 119.800 -0.024 0.000 2.245 219 Q HA -0.171 4.221 4.340 0.086 0.000 0.201 219 Q C 1.357 177.345 176.000 -0.021 0.000 0.955 219 Q CA 1.215 56.998 55.803 -0.033 0.000 0.870 219 Q CB -0.243 28.462 28.738 -0.055 0.000 0.945 219 Q HN 0.423 nan 8.270 nan 0.000 0.461 220 D N 1.295 121.686 120.400 -0.015 0.000 2.097 220 D HA -0.141 4.551 4.640 0.086 0.000 0.195 220 D C 1.937 178.232 176.300 -0.008 0.000 0.989 220 D CA 2.098 56.092 54.000 -0.010 0.000 0.827 220 D CB -0.385 40.410 40.800 -0.008 0.000 0.966 220 D HN 0.329 nan 8.370 nan 0.000 0.456 221 T N -0.148 114.402 114.554 -0.006 0.000 2.942 221 T HA 0.014 4.416 4.350 0.086 0.000 0.265 221 T C 2.092 176.788 174.700 -0.006 0.000 1.062 221 T CA 0.198 62.294 62.100 -0.006 0.000 1.139 221 T CB -0.249 68.614 68.868 -0.008 0.000 0.883 221 T HN 0.014 nan 8.240 nan 0.000 0.468 222 L N 0.485 121.703 121.223 -0.007 0.000 1.955 222 L HA -0.091 4.301 4.340 0.086 0.000 0.213 222 L C 2.830 179.690 176.870 -0.017 0.000 1.072 222 L CA 1.979 56.810 54.840 -0.015 0.000 0.755 222 L CB -0.411 41.637 42.059 -0.017 0.000 0.888 222 L HN 0.385 nan 8.230 nan 0.000 0.432 223 E N -0.453 119.738 120.200 -0.016 0.000 2.070 223 E HA -0.283 4.119 4.350 0.086 0.000 0.197 223 E C 2.097 178.693 176.600 -0.006 0.000 1.004 223 E CA 1.238 57.630 56.400 -0.013 0.000 0.805 223 E CB -0.194 29.499 29.700 -0.013 0.000 0.744 223 E HN 0.591 nan 8.360 nan 0.000 0.451 224 A N 1.576 124.394 122.820 -0.004 0.000 1.865 224 A HA -0.189 4.183 4.320 0.086 0.000 0.217 224 A C 2.410 179.996 177.584 0.004 0.000 1.191 224 A CA 2.116 54.153 52.037 0.000 0.000 0.623 224 A CB -0.763 18.237 19.000 -0.001 0.000 0.826 224 A HN 0.317 nan 8.150 nan 0.000 0.444 225 A N -0.777 122.046 122.820 0.004 0.000 1.968 225 A HA 0.212 4.584 4.320 0.086 0.000 0.217 225 A C 2.395 179.988 177.584 0.016 0.000 1.169 225 A CA 1.698 53.742 52.037 0.012 0.000 0.638 225 A CB -1.357 17.651 19.000 0.013 0.000 0.812 225 A HN 0.800 nan 8.150 nan 0.000 0.446 226 G N 0.293 109.095 108.800 0.002 0.000 2.469 226 G HA2 -0.325 3.687 3.960 0.086 0.000 0.219 226 G HA3 -0.325 3.687 3.960 0.086 0.000 0.219 226 G C 1.084 175.994 174.900 0.017 0.000 1.150 226 G CA 1.460 46.559 45.100 -0.001 0.000 0.763 226 G HN 0.492 nan 8.290 nan 0.000 0.561 227 D N 0.333 120.742 120.400 0.016 0.000 2.097 227 D HA -0.030 4.662 4.640 0.086 0.000 0.195 227 D C 2.520 178.838 176.300 0.030 0.000 0.989 227 D CA 0.811 54.824 54.000 0.021 0.000 0.827 227 D CB -0.086 40.723 40.800 0.016 0.000 0.966 227 D HN 0.196 nan 8.370 nan 0.000 0.456 228 K N 0.218 120.635 120.400 0.029 0.000 2.032 228 K HA -0.077 4.295 4.320 0.086 0.000 0.209 228 K C 2.283 178.913 176.600 0.049 0.000 1.048 228 K CA 0.627 56.934 56.287 0.034 0.000 0.927 228 K CB -0.401 32.116 32.500 0.029 0.000 0.712 228 K HN 0.232 nan 8.250 nan 0.000 0.441 229 L N 0.831 122.093 121.223 0.064 0.000 2.131 229 L HA -0.227 4.165 4.340 0.086 0.000 0.210 229 L C 2.710 179.642 176.870 0.103 0.000 1.092 229 L CA 1.094 55.995 54.840 0.103 0.000 0.759 229 L CB -0.386 41.765 42.059 0.154 0.000 0.903 229 L HN 0.187 nan 8.230 nan 0.000 0.435 230 Q N 0.344 120.193 119.800 0.081 0.000 2.083 230 Q HA -0.107 4.284 4.340 0.086 0.000 0.198 230 Q C 2.236 178.277 176.000 0.070 0.000 0.969 230 Q CA 1.894 57.744 55.803 0.079 0.000 0.838 230 Q CB -0.243 28.529 28.738 0.056 0.000 0.900 230 Q HN 0.398 nan 8.270 nan 0.000 0.436 231 A N 0.426 123.279 122.820 0.055 0.000 1.933 231 A HA -0.186 4.185 4.320 0.086 0.000 0.218 231 A C 1.883 179.497 177.584 0.050 0.000 1.175 231 A CA 1.775 53.841 52.037 0.048 0.000 0.628 231 A CB -0.631 18.391 19.000 0.038 0.000 0.814 231 A HN 0.438 nan 8.150 nan 0.000 0.444 232 N N -0.399 118.332 118.700 0.052 0.000 2.354 232 N HA 0.035 4.827 4.740 0.086 0.000 0.179 232 N C 1.552 177.092 175.510 0.051 0.000 1.021 232 N CA 0.736 53.813 53.050 0.045 0.000 0.887 232 N CB -0.366 38.143 38.487 0.037 0.000 0.974 232 N HN 0.470 nan 8.380 nan 0.000 0.437 233 L N 0.031 121.294 121.223 0.067 0.000 2.017 233 L HA -0.148 4.243 4.340 0.086 0.000 0.208 233 L C 1.861 178.781 176.870 0.085 0.000 1.073 233 L CA 0.788 55.675 54.840 0.079 0.000 0.745 233 L CB -0.370 41.754 42.059 0.108 0.000 0.894 233 L HN 0.093 nan 8.230 nan 0.000 0.432 234 L N -0.531 120.741 121.223 0.082 0.000 2.042 234 L HA -0.209 4.183 4.340 0.086 0.000 0.210 234 L C 2.685 179.597 176.870 0.070 0.000 1.076 234 L CA 1.702 56.590 54.840 0.080 0.000 0.749 234 L CB -0.688 41.411 42.059 0.067 0.000 0.893 234 L HN 0.118 nan 8.230 nan 0.000 0.432 235 R N -0.918 119.617 120.500 0.059 0.000 2.091 235 R HA -0.161 4.231 4.340 0.086 0.000 0.238 235 R C 2.357 178.694 176.300 0.062 0.000 1.136 235 R CA 1.610 57.741 56.100 0.052 0.000 0.959 235 R CB -0.487 29.837 30.300 0.041 0.000 0.856 235 R HN 0.298 nan 8.270 nan 0.000 0.437 236 I N 0.727 121.337 120.570 0.067 0.000 2.394 236 I HA -0.280 3.941 4.170 0.086 0.000 0.251 236 I C 2.469 178.642 176.117 0.092 0.000 1.136 236 I CA 1.120 62.471 61.300 0.086 0.000 1.425 236 I CB 0.077 38.121 38.000 0.073 0.000 1.079 236 I HN 0.175 nan 8.210 nan 0.000 0.425 237 Q N 0.762 120.609 119.800 0.080 0.000 2.123 237 Q HA -0.238 4.154 4.340 0.086 0.000 0.199 237 Q C 1.538 177.573 176.000 0.059 0.000 0.966 237 Q CA 1.983 57.828 55.803 0.070 0.000 0.845 237 Q CB -0.127 28.677 28.738 0.111 0.000 0.907 237 Q HN 0.377 nan 8.270 nan 0.000 0.439 238 D N 0.344 120.783 120.400 0.064 0.000 2.219 238 D HA 0.065 4.757 4.640 0.086 0.000 0.205 238 D C 0.226 176.550 176.300 0.040 0.000 0.970 238 D CA 1.079 55.111 54.000 0.052 0.000 0.851 238 D CB -0.187 40.644 40.800 0.051 0.000 0.943 238 D HN 0.441 nan 8.370 nan 0.000 0.488 244 D N 0.913 121.220 120.400 -0.155 0.000 2.451 244 D HA 0.125 4.817 4.640 0.086 0.000 0.259 244 D C 0.531 176.643 176.300 -0.313 0.000 1.201 244 D CA 0.174 54.071 54.000 -0.172 0.000 1.028 244 D CB 0.688 41.409 40.800 -0.133 0.000 1.095 244 D HN 0.712 nan 8.370 nan 0.000 0.539 245 D N -0.662 119.496 120.400 -0.402 0.000 2.911 245 D HA -0.201 4.491 4.640 0.086 0.000 0.227 245 D C 0.151 175.941 176.300 -0.849 0.000 1.164 245 D CA 0.424 54.034 54.000 -0.651 0.000 0.782 245 D CB -0.706 39.845 40.800 -0.414 0.000 1.094 245 D HN 0.133 nan 8.370 nan 0.000 0.425 246 L N -0.388 120.354 121.223 -0.802 0.000 3.298 246 L HA 0.177 4.569 4.340 0.086 0.000 0.296 246 L C 1.572 178.214 176.870 -0.379 0.000 1.237 246 L CA -0.059 54.439 54.840 -0.570 0.000 1.038 246 L CB 0.079 41.864 42.059 -0.457 0.000 1.423 246 L HN 0.123 nan 8.230 nan 0.000 0.605 247 H N -1.297 117.656 119.070 -0.195 0.000 2.387 247 H HA -0.206 4.284 4.556 -0.109 0.000 0.299 247 H C 1.826 177.170 175.328 0.028 0.000 1.099 247 H CA 1.993 57.971 56.048 -0.116 0.000 1.315 247 H CB -1.034 28.650 29.762 -0.131 0.000 1.380 247 H HN 0.354 nan 8.280 nan 0.000 0.513 248 F N 0.972 120.962 119.950 0.067 0.000 2.604 248 F HA 0.123 4.688 4.527 0.065 0.000 0.298 248 F C 1.651 177.515 175.800 0.107 0.000 1.131 248 F CA -0.268 57.784 58.000 0.087 0.000 1.457 248 F CB -1.264 37.772 39.000 0.061 0.000 1.095 248 F HN 0.148 nan 8.300 nan 0.000 0.574 249 V N 0.804 121.006 119.914 0.479 0.000 2.535 249 V HA -0.156 4.016 4.120 0.086 0.000 0.246 249 V C 2.091 178.222 176.094 0.062 0.000 1.045 249 V CA 1.896 64.345 62.300 0.248 0.000 1.058 249 V CB -0.581 31.377 31.823 0.224 0.000 0.689 249 V HN 0.129 nan 8.190 nan 0.000 0.461 250 D N 0.276 120.656 120.400 -0.034 0.000 2.097 250 D HA -0.185 4.507 4.640 0.086 0.000 0.195 250 D C 2.287 178.335 176.300 -0.420 0.000 0.989 250 D CA 1.551 55.386 54.000 -0.275 0.000 0.827 250 D CB -0.173 40.422 40.800 -0.341 0.000 0.966 250 D HN 0.483 nan 8.370 nan 0.000 0.456 251 R N 0.490 120.874 120.500 -0.193 0.000 2.080 251 R HA -0.141 4.251 4.340 0.086 0.000 0.236 251 R C 2.137 178.449 176.300 0.020 0.000 1.137 251 R CA 1.132 57.192 56.100 -0.066 0.000 0.943 251 R CB -0.872 29.467 30.300 0.066 0.000 0.846 251 R HN 0.127 nan 8.270 nan 0.000 0.431 252 L N 1.272 122.508 121.223 0.021 0.000 2.013 252 L HA -0.158 4.234 4.340 0.086 0.000 0.212 252 L C 2.516 179.393 176.870 0.013 0.000 1.073 252 L CA 1.687 56.520 54.840 -0.011 0.000 0.753 252 L CB -0.765 41.245 42.059 -0.081 0.000 0.890 252 L HN 0.269 nan 8.230 nan 0.000 0.432 253 V N -0.847 119.075 119.914 0.013 0.000 2.407 253 V HA -0.291 3.880 4.120 0.086 0.000 0.248 253 V C 2.445 178.679 176.094 0.232 0.000 1.055 253 V CA 1.233 63.578 62.300 0.075 0.000 1.049 253 V CB -0.705 31.150 31.823 0.053 0.000 0.662 253 V HN 0.191 nan 8.190 nan 0.000 0.455 254 F N 2.176 122.155 119.950 0.048 0.000 2.091 254 F HA -0.196 4.450 4.527 0.198 0.000 0.299 254 F C 2.236 178.066 175.800 0.051 0.000 1.103 254 F CA 1.950 59.980 58.000 0.049 0.000 1.228 254 F CB -1.048 37.980 39.000 0.047 0.000 0.984 254 F HN 0.545 nan 8.300 nan 0.000 0.477 255 D N -1.367 119.180 120.400 0.246 0.000 2.350 255 D HA -0.011 4.680 4.640 0.086 0.000 0.213 255 D C 1.967 178.355 176.300 0.148 0.000 1.031 255 D CA 0.312 54.404 54.000 0.154 0.000 0.861 255 D CB -0.618 40.253 40.800 0.118 0.000 0.926 255 D HN 0.244 nan 8.370 nan 0.000 0.520 256 L N -0.085 121.230 121.223 0.153 0.000 2.044 256 L HA -0.130 4.261 4.340 0.086 0.000 0.205 256 L C 2.629 179.684 176.870 0.308 0.000 1.075 256 L CA 1.169 56.136 54.840 0.211 0.000 0.747 256 L CB -0.410 41.688 42.059 0.064 0.000 0.903 256 L HN 0.074 nan 8.230 nan 0.000 0.435 257 Q N -0.129 119.804 119.800 0.222 0.000 1.967 257 Q HA -0.291 4.101 4.340 0.086 0.000 0.210 257 Q C 2.307 178.378 176.000 0.118 0.000 1.005 257 Q CA 2.785 58.690 55.803 0.170 0.000 0.862 257 Q CB -0.298 28.521 28.738 0.135 0.000 0.939 257 Q HN 0.570 nan 8.270 nan 0.000 0.417 258 S N -0.243 115.512 115.700 0.092 0.000 2.469 258 S HA -0.150 4.372 4.470 0.086 0.000 0.238 258 S C 1.670 176.302 174.600 0.054 0.000 0.998 258 S CA 1.279 59.510 58.200 0.052 0.000 0.957 258 S CB -0.063 63.157 63.200 0.033 0.000 0.764 258 S HN 0.134 nan 8.310 nan 0.000 0.514 259 K N 0.761 121.218 120.400 0.095 0.000 2.062 259 K HA 0.216 4.587 4.320 0.086 0.000 0.205 259 K C 1.956 178.541 176.600 -0.024 0.000 1.051 259 K CA 0.937 57.272 56.287 0.081 0.000 0.941 259 K CB -0.607 32.013 32.500 0.200 0.000 0.719 259 K HN 0.351 nan 8.250 nan 0.000 0.440 260 L N 1.302 122.491 121.223 -0.056 0.000 1.994 260 L HA -0.172 4.220 4.340 0.086 0.000 0.208 260 L C 1.102 177.904 176.870 -0.113 0.000 1.071 260 L CA 2.027 56.720 54.840 -0.244 0.000 0.745 260 L CB -0.743 41.215 42.059 -0.168 0.000 0.892 260 L HN 0.163 nan 8.230 nan 0.000 0.431 261 D N -0.561 119.820 120.400 -0.033 0.000 2.133 261 D HA -0.216 4.475 4.640 0.086 0.000 0.195 261 D C 2.282 178.583 176.300 0.003 0.000 0.997 261 D CA 1.132 55.126 54.000 -0.010 0.000 0.840 261 D CB -0.306 40.498 40.800 0.006 0.000 0.947 261 D HN 0.304 nan 8.370 nan 0.000 0.452 262 R N 0.591 121.094 120.500 0.006 0.000 2.073 262 R HA -0.112 4.280 4.340 0.086 0.000 0.234 262 R C 2.371 178.707 176.300 0.060 0.000 1.134 262 R CA 0.797 56.915 56.100 0.030 0.000 0.952 262 R CB -0.668 29.640 30.300 0.013 0.000 0.850 262 R HN 0.209 nan 8.270 nan 0.000 0.433 263 I N 0.881 121.459 120.570 0.014 0.000 2.091 263 I HA -0.354 3.868 4.170 0.086 0.000 0.239 263 I C 2.418 178.570 176.117 0.058 0.000 1.061 263 I CA 1.632 62.953 61.300 0.036 0.000 1.317 263 I CB -0.231 37.723 38.000 -0.076 0.000 1.031 263 I HN 0.171 nan 8.210 nan 0.000 0.401 264 I N -0.624 119.947 120.570 0.001 0.000 2.163 264 I HA -0.345 3.877 4.170 0.086 0.000 0.243 264 I C 2.718 178.844 176.117 0.015 0.000 1.085 264 I CA 1.550 62.846 61.300 -0.006 0.000 1.347 264 I CB -0.444 37.543 38.000 -0.022 0.000 1.044 264 I HN 0.196 nan 8.210 nan 0.000 0.408 265 S N 0.169 115.896 115.700 0.045 0.000 2.359 265 S HA -0.259 4.263 4.470 0.086 0.000 0.224 265 S C 1.882 176.552 174.600 0.117 0.000 1.035 265 S CA 1.404 59.643 58.200 0.065 0.000 1.018 265 S CB -0.473 62.772 63.200 0.075 0.000 0.876 265 S HN 0.635 nan 8.310 nan 0.000 0.448 266 W N 2.009 123.291 121.300 -0.031 0.000 2.363 266 W HA -0.080 4.631 4.660 0.086 0.000 0.296 266 W C 1.967 178.465 176.519 -0.035 0.000 1.212 266 W CA 0.936 58.263 57.345 -0.031 0.000 1.260 266 W CB -0.853 28.584 29.460 -0.037 0.000 1.131 266 W HN 0.459 nan 8.180 nan 0.000 0.530 267 G N 0.965 109.691 108.800 -0.123 0.000 2.586 267 G HA2 -0.380 3.632 3.960 0.086 0.000 0.218 267 G HA3 -0.380 3.632 3.960 0.086 0.000 0.218 267 G C 1.394 176.141 174.900 -0.256 0.000 1.216 267 G CA 1.276 46.247 45.100 -0.215 0.000 0.786 267 G HN 0.212 nan 8.290 nan 0.000 0.583 268 Q N -0.247 119.463 119.800 -0.150 0.000 2.061 268 Q HA -0.107 4.285 4.340 0.086 0.000 0.204 268 Q C 2.821 178.715 176.000 -0.177 0.000 0.984 268 Q CA 1.200 56.928 55.803 -0.126 0.000 0.846 268 Q CB -0.556 28.146 28.738 -0.060 0.000 0.902 268 Q HN 0.522 nan 8.270 nan 0.000 0.421 269 Q N 0.039 119.722 119.800 -0.195 0.000 2.062 269 Q HA -0.161 4.231 4.340 0.086 0.000 0.209 269 Q C 2.078 177.834 176.000 -0.406 0.000 0.996 269 Q CA 2.166 57.840 55.803 -0.215 0.000 0.859 269 Q CB -0.234 28.466 28.738 -0.062 0.000 0.920 269 Q HN 0.452 nan 8.270 nan 0.000 0.415 270 S N 0.895 116.121 115.700 -0.789 0.000 2.383 270 S HA -0.097 4.424 4.470 0.086 0.000 0.227 270 S C 1.945 176.367 174.600 -0.297 0.000 1.026 270 S CA 0.786 58.554 58.200 -0.721 0.000 0.981 270 S CB -0.379 62.225 63.200 -0.993 0.000 0.818 270 S HN 0.350 nan 8.310 nan 0.000 0.472 271 I N 2.415 122.840 120.570 -0.241 0.000 2.226 271 I HA -0.222 4.000 4.170 0.086 0.000 0.245 271 I C 1.423 177.543 176.117 0.005 0.000 1.100 271 I CA 1.908 63.156 61.300 -0.086 0.000 1.374 271 I CB -0.549 37.399 38.000 -0.086 0.000 1.057 271 I HN 0.139 nan 8.210 nan 0.000 0.413 272 D N 0.894 121.272 120.400 -0.037 0.000 2.117 272 D HA -0.168 4.524 4.640 0.086 0.000 0.197 272 D C 1.987 178.306 176.300 0.032 0.000 0.987 272 D CA 1.523 55.523 54.000 0.000 0.000 0.829 272 D CB -0.245 40.546 40.800 -0.015 0.000 0.961 272 D HN 0.464 nan 8.370 nan 0.000 0.460 273 L N -2.186 119.053 121.223 0.027 0.000 2.395 273 L HA 0.129 4.521 4.340 0.086 0.000 0.218 273 L C 2.132 179.079 176.870 0.129 0.000 1.130 273 L CA 0.643 55.520 54.840 0.060 0.000 0.826 273 L CB -1.033 41.057 42.059 0.053 0.000 0.941 273 L HN 0.100 nan 8.230 nan 0.000 0.451 274 W N 1.307 122.581 121.300 -0.044 0.000 2.388 274 W HA -0.108 4.604 4.660 0.086 0.000 0.294 274 W C 2.127 178.683 176.519 0.062 0.000 1.212 274 W CA 1.320 58.670 57.345 0.009 0.000 1.271 274 W CB 0.108 29.544 29.460 -0.041 0.000 1.126 274 W HN 0.218 nan 8.180 nan 0.000 0.535 275 I N 0.664 121.299 120.570 0.109 0.000 2.286 275 I HA -0.229 3.992 4.170 0.086 0.000 0.248 275 I C 2.751 178.846 176.117 -0.036 0.000 1.115 275 I CA 1.573 62.883 61.300 0.017 0.000 1.392 275 I CB -1.268 36.757 38.000 0.041 0.000 1.065 275 I HN -0.052 nan 8.210 nan 0.000 0.418 276 G N 0.159 108.952 108.800 -0.011 0.000 2.476 276 G HA2 -0.349 3.663 3.960 0.086 0.000 0.218 276 G HA3 -0.349 3.663 3.960 0.086 0.000 0.218 276 G C 1.678 176.539 174.900 -0.065 0.000 1.164 276 G CA 0.983 46.073 45.100 -0.018 0.000 0.768 276 G HN 0.398 nan 8.290 nan 0.000 0.560 277 Y N 1.249 121.374 120.300 -0.291 0.000 2.314 277 Y HA -0.006 4.596 4.550 0.087 0.000 0.293 277 Y C 2.372 178.012 175.900 -0.432 0.000 1.129 277 Y CA 1.584 59.404 58.100 -0.467 0.000 1.201 277 Y CB -0.195 37.834 38.460 -0.719 0.000 0.999 277 Y HN 0.383 nan 8.280 nan 0.000 0.541 278 D N -0.281 119.863 120.400 -0.426 0.000 2.075 278 D HA -0.224 4.467 4.640 0.086 0.000 0.196 278 D C 2.201 178.373 176.300 -0.214 0.000 0.985 278 D CA 2.089 55.879 54.000 -0.349 0.000 0.834 278 D CB -0.186 40.481 40.800 -0.222 0.000 0.987 278 D HN 0.435 nan 8.370 nan 0.000 0.452 279 R N -0.402 120.019 120.500 -0.132 0.000 2.148 279 R HA -0.154 4.238 4.340 0.086 0.000 0.227 279 R C 2.494 178.737 176.300 -0.096 0.000 1.103 279 R CA 1.424 57.470 56.100 -0.091 0.000 0.983 279 R CB -1.100 29.167 30.300 -0.055 0.000 0.874 279 R HN 0.393 nan 8.270 nan 0.000 0.451 280 H N 1.509 120.445 119.070 -0.224 0.000 2.492 280 H HA -0.034 4.574 4.556 0.087 0.000 0.296 280 H C -0.051 175.118 175.328 -0.264 0.000 1.095 280 H CA 1.435 57.340 56.048 -0.238 0.000 1.281 280 H CB 0.198 29.788 29.762 -0.286 0.000 1.374 280 H HN 0.154 nan 8.280 nan 0.000 0.545 281 V N 0.000 119.777 119.914 -0.228 0.000 2.409 281 V HA 0.000 4.172 4.120 0.086 0.000 0.244 281 V CA 0.000 62.163 62.300 -0.229 0.000 1.235 281 V CB 0.000 31.695 31.823 -0.212 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556