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 3e91_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGAAALEDE FTPFDVVRQC 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.627 174.600 0.045 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 G N 0.512 109.344 108.800 0.053 0.000 2.736 2 G HA2 0.743 4.704 3.960 0.001 0.000 0.229 2 G HA3 0.743 4.704 3.960 0.001 0.000 0.229 2 G C -1.277 173.729 174.900 0.175 0.000 1.380 2 G CA -0.633 44.518 45.100 0.085 0.000 1.040 2 G HN 0.236 nan 8.290 nan 0.000 0.568 3 F N 0.736 120.666 119.950 -0.033 0.000 2.902 3 F HA 0.508 5.035 4.527 -0.001 0.000 0.368 3 F C -0.128 175.692 175.800 0.034 0.000 1.202 3 F CA -0.890 57.078 58.000 -0.054 0.000 1.109 3 F CB 1.184 40.093 39.000 -0.152 0.000 1.418 3 F HN 0.052 nan 8.300 nan 0.000 0.527 4 R N 2.839 123.221 120.500 -0.197 0.000 2.540 4 R HA 0.330 4.671 4.340 0.001 0.000 0.287 4 R C -0.328 175.982 176.300 0.016 0.000 0.980 4 R CA -0.992 55.085 56.100 -0.038 0.000 0.966 4 R CB 1.499 31.768 30.300 -0.053 0.000 1.106 4 R HN 0.524 nan 8.270 nan 0.000 0.480 5 K N 2.610 123.102 120.400 0.153 0.000 2.294 5 K HA 0.115 4.435 4.320 0.001 0.000 0.288 5 K C -0.081 176.481 176.600 -0.063 0.000 1.072 5 K CA 0.308 56.633 56.287 0.063 0.000 0.960 5 K CB 0.262 32.729 32.500 -0.054 0.000 1.043 5 K HN 0.362 nan 8.250 nan 0.000 0.455 6 M N 2.601 122.133 119.600 -0.113 0.000 2.367 6 M HA 0.338 4.818 4.480 0.001 0.000 0.339 6 M C -0.258 175.891 176.300 -0.251 0.000 1.177 6 M CA -0.469 54.726 55.300 -0.175 0.000 1.068 6 M CB 1.790 34.260 32.600 -0.216 0.000 1.602 6 M HN 0.598 nan 8.290 nan 0.000 0.457 7 A N 2.348 125.038 122.820 -0.218 0.000 2.322 7 A HA 0.803 5.124 4.320 0.001 0.000 0.327 7 A C -1.022 176.396 177.584 -0.276 0.000 1.134 7 A CA -0.666 51.217 52.037 -0.257 0.000 0.831 7 A CB 0.629 19.560 19.000 -0.115 0.000 1.288 7 A HN 0.682 nan 8.150 nan 0.000 0.472 8 F N 0.712 120.596 119.950 -0.110 0.000 2.506 8 F HA 0.341 4.869 4.527 0.002 0.000 0.351 8 F C -1.726 174.148 175.800 0.125 0.000 1.136 8 F CA -1.226 56.773 58.000 -0.002 0.000 1.298 8 F CB -0.055 38.937 39.000 -0.014 0.000 1.145 8 F HN 0.274 nan 8.300 nan 0.000 0.593 9 P HA -0.003 nan 4.420 nan 0.000 0.264 9 P C 0.184 177.662 177.300 0.297 0.000 1.193 9 P CA 0.258 63.496 63.100 0.229 0.000 0.763 9 P CB 0.581 32.379 31.700 0.162 0.000 0.810 10 S N 1.162 117.000 115.700 0.231 0.000 2.575 10 S HA 0.049 4.519 4.470 0.001 0.000 0.215 10 S C 2.058 176.660 174.600 0.004 0.000 0.966 10 S CA 0.343 58.650 58.200 0.178 0.000 0.911 10 S CB -0.772 62.539 63.200 0.185 0.000 0.780 10 S HN 0.497 nan 8.310 nan 0.000 0.514 11 G N 3.182 112.004 108.800 0.038 0.000 2.529 11 G HA2 -0.284 3.677 3.960 0.001 0.000 0.219 11 G HA3 -0.284 3.677 3.960 0.001 0.000 0.219 11 G C 1.466 176.346 174.900 -0.034 0.000 1.177 11 G CA 1.006 46.111 45.100 0.009 0.000 0.773 11 G HN 0.563 nan 8.290 nan 0.000 0.573 12 K N -0.050 120.317 120.400 -0.054 0.000 2.209 12 K HA -0.015 4.305 4.320 0.001 0.000 0.204 12 K C 2.456 178.994 176.600 -0.103 0.000 1.048 12 K CA 1.098 57.342 56.287 -0.071 0.000 0.940 12 K CB -0.117 32.340 32.500 -0.071 0.000 0.729 12 K HN 0.344 nan 8.250 nan 0.000 0.451 13 V N 1.111 120.902 119.914 -0.204 0.000 2.725 13 V HA -0.104 4.017 4.120 0.001 0.000 0.247 13 V C 1.822 177.859 176.094 -0.096 0.000 1.058 13 V CA 1.161 63.348 62.300 -0.189 0.000 1.080 13 V CB -0.302 31.215 31.823 -0.509 0.000 0.713 13 V HN 0.256 nan 8.190 nan 0.000 0.465 14 E N 1.301 121.455 120.200 -0.078 0.000 2.085 14 E HA -0.161 4.189 4.350 0.001 0.000 0.194 14 E C 2.069 178.665 176.600 -0.006 0.000 0.994 14 E CA 1.340 57.727 56.400 -0.022 0.000 0.801 14 E CB -0.371 29.329 29.700 -0.000 0.000 0.743 14 E HN 0.618 nan 8.360 nan 0.000 0.453 15 G N -0.536 108.251 108.800 -0.021 0.000 3.155 15 G HA2 -0.067 3.893 3.960 0.001 0.000 0.213 15 G HA3 -0.067 3.893 3.960 0.001 0.000 0.213 15 G C 0.750 175.620 174.900 -0.049 0.000 1.196 15 G CA -0.016 45.069 45.100 -0.024 0.000 0.846 15 G HN 0.247 nan 8.290 nan 0.000 0.516 16 C N -0.325 118.961 119.300 -0.024 0.000 3.724 16 C HA 0.412 4.872 4.460 0.001 0.000 0.327 16 C C 0.458 175.484 174.990 0.059 0.000 1.490 16 C CA -0.710 58.292 59.018 -0.026 0.000 1.825 16 C CB -0.342 27.355 27.740 -0.073 0.000 2.613 16 C HN 0.286 nan 8.230 nan 0.000 0.692 17 M N 2.571 122.203 119.600 0.054 0.000 2.185 17 M HA 0.472 4.953 4.480 0.001 0.000 0.357 17 M C -0.049 176.305 176.300 0.090 0.000 1.260 17 M CA 0.329 55.657 55.300 0.047 0.000 1.124 17 M CB 0.460 33.072 32.600 0.020 0.000 1.600 17 M HN 0.226 nan 8.290 nan 0.000 0.467 18 V N 1.209 121.158 119.914 0.059 0.000 3.158 18 V HA 0.657 4.778 4.120 0.001 0.000 0.311 18 V C -0.904 175.179 176.094 -0.018 0.000 1.181 18 V CA -1.025 61.290 62.300 0.026 0.000 1.054 18 V CB 2.174 33.985 31.823 -0.021 0.000 1.085 18 V HN 0.840 nan 8.190 nan 0.000 0.446 19 Q N 0.272 120.052 119.800 -0.033 0.000 2.282 19 Q HA 0.763 5.104 4.340 0.001 0.000 0.260 19 Q C -1.843 174.128 176.000 -0.049 0.000 0.964 19 Q CA -0.670 55.114 55.803 -0.031 0.000 0.880 19 Q CB 2.194 30.925 28.738 -0.012 0.000 1.286 19 Q HN 0.777 nan 8.270 nan 0.000 0.445 20 V N 3.086 122.975 119.914 -0.041 0.000 2.482 20 V HA 0.419 4.539 4.120 0.001 0.000 0.295 20 V C -0.770 175.324 176.094 0.001 0.000 1.026 20 V CA -0.466 61.819 62.300 -0.025 0.000 0.856 20 V CB 2.114 33.911 31.823 -0.044 0.000 1.001 20 V HN 0.839 nan 8.190 nan 0.000 0.424 21 T N 3.588 118.152 114.554 0.017 0.000 2.863 21 T HA 0.489 4.840 4.350 0.001 0.000 0.285 21 T C -0.792 173.891 174.700 -0.027 0.000 1.009 21 T CA -0.347 61.751 62.100 -0.002 0.000 0.989 21 T CB 1.487 70.348 68.868 -0.012 0.000 1.004 21 T HN 0.625 nan 8.240 nan 0.000 0.455 22 C N 2.970 122.231 119.300 -0.066 0.000 2.381 22 C HA 0.753 5.213 4.460 0.001 0.000 0.328 22 C C 1.533 176.458 174.990 -0.109 0.000 1.190 22 C CA 0.266 59.187 59.018 -0.161 0.000 1.369 22 C CB -0.112 27.496 27.740 -0.219 0.000 2.029 22 C HN 1.261 nan 8.230 nan 0.000 0.448 23 G N 3.805 112.538 108.800 -0.111 0.000 2.690 23 G HA2 -0.383 3.577 3.960 0.001 0.000 0.334 23 G HA3 -0.383 3.577 3.960 0.001 0.000 0.334 23 G C 1.207 176.081 174.900 -0.042 0.000 1.250 23 G CA 1.311 46.368 45.100 -0.072 0.000 0.994 23 G HN 0.921 nan 8.290 nan 0.000 0.549 24 T N 0.653 115.189 114.554 -0.029 0.000 3.107 24 T HA 0.426 4.776 4.350 0.001 0.000 0.249 24 T C 0.744 175.444 174.700 0.001 0.000 1.096 24 T CA 1.610 63.703 62.100 -0.011 0.000 1.012 24 T CB -0.327 68.537 68.868 -0.006 0.000 0.977 24 T HN 0.573 nan 8.240 nan 0.000 0.527 25 T N 2.237 116.789 114.554 -0.003 0.000 2.771 25 T HA 0.544 4.894 4.350 0.001 0.000 0.281 25 T C -0.736 173.967 174.700 0.006 0.000 0.982 25 T CA -0.366 61.742 62.100 0.014 0.000 0.978 25 T CB 1.536 70.418 68.868 0.024 0.000 0.930 25 T HN 0.119 nan 8.240 nan 0.000 0.447 26 T N 4.872 119.437 114.554 0.019 0.000 2.879 26 T HA 0.685 5.036 4.350 0.001 0.000 0.290 26 T C -0.845 173.862 174.700 0.011 0.000 0.993 26 T CA -0.774 61.332 62.100 0.011 0.000 0.975 26 T CB 0.946 69.828 68.868 0.022 0.000 0.981 26 T HN 0.432 nan 8.240 nan 0.000 0.439 27 L N 0.454 121.661 121.223 -0.027 0.000 2.357 27 L HA 0.736 5.076 4.340 0.001 0.000 0.244 27 L C -0.644 176.182 176.870 -0.073 0.000 1.115 27 L CA -1.211 53.597 54.840 -0.053 0.000 0.919 27 L CB 0.554 42.544 42.059 -0.115 0.000 1.532 27 L HN 0.318 nan 8.230 nan 0.000 0.416 28 N N -0.248 118.390 118.700 -0.104 0.000 2.509 28 N HA 0.653 5.393 4.740 0.001 0.000 0.287 28 N C -0.488 174.949 175.510 -0.122 0.000 1.121 28 N CA 0.018 53.009 53.050 -0.099 0.000 0.977 28 N CB 1.809 40.233 38.487 -0.106 0.000 1.167 28 N HN 0.978 nan 8.380 nan 0.000 0.476 29 G N 0.210 108.956 108.800 -0.090 0.000 2.519 29 G HA2 0.504 4.465 3.960 0.001 0.000 0.307 29 G HA3 0.504 4.465 3.960 0.001 0.000 0.307 29 G C -1.365 173.507 174.900 -0.048 0.000 1.266 29 G CA -0.451 44.596 45.100 -0.089 0.000 0.970 29 G HN 0.377 nan 8.290 nan 0.000 0.481 30 L N 1.553 122.749 121.223 -0.045 0.000 2.265 30 L HA 0.677 5.017 4.340 0.001 0.000 0.289 30 L C -1.210 175.725 176.870 0.108 0.000 1.033 30 L CA -1.135 53.670 54.840 -0.059 0.000 0.814 30 L CB 0.968 42.858 42.059 -0.280 0.000 1.203 30 L HN 0.561 nan 8.230 nan 0.000 0.423 31 W N 8.122 129.356 121.300 -0.111 0.000 2.283 31 W HA 0.578 5.239 4.660 0.001 0.000 0.317 31 W C -1.873 174.592 176.519 -0.091 0.000 1.042 31 W CA -1.398 55.898 57.345 -0.082 0.000 1.348 31 W CB 0.591 30.008 29.460 -0.073 0.000 1.216 31 W HN 0.362 nan 8.180 nan 0.000 0.404 32 L N 8.394 129.631 121.223 0.023 0.000 2.349 32 L HA 0.280 4.620 4.340 0.001 0.000 0.278 32 L C 0.558 177.384 176.870 -0.073 0.000 0.996 32 L CA -0.810 53.913 54.840 -0.195 0.000 0.825 32 L CB 1.695 43.567 42.059 -0.311 0.000 1.243 32 L HN 0.468 nan 8.230 nan 0.000 0.412 33 D N 2.044 122.339 120.400 -0.176 0.000 4.259 33 D HA -0.281 4.359 4.640 0.001 0.000 0.150 33 D C 0.411 176.763 176.300 0.086 0.000 0.731 33 D CA 2.277 56.246 54.000 -0.052 0.000 1.138 33 D CB -0.352 40.486 40.800 0.062 0.000 0.540 33 D HN 0.943 nan 8.370 nan 0.000 0.507 34 D N 0.938 121.441 120.400 0.172 0.000 2.696 34 D HA 0.209 4.850 4.640 0.001 0.000 0.269 34 D C -0.599 175.800 176.300 0.163 0.000 1.319 34 D CA 0.020 54.169 54.000 0.247 0.000 0.826 34 D CB 0.182 41.060 40.800 0.131 0.000 1.086 34 D HN 0.149 nan 8.370 nan 0.000 0.481 35 T N -0.413 114.257 114.554 0.193 0.000 2.886 35 T HA 0.457 4.808 4.350 0.001 0.000 0.292 35 T C -0.735 173.956 174.700 -0.015 0.000 1.012 35 T CA -0.586 61.494 62.100 -0.034 0.000 0.982 35 T CB 2.546 71.319 68.868 -0.158 0.000 1.018 35 T HN -0.110 nan 8.240 nan 0.000 0.451 36 V N 3.820 123.596 119.914 -0.231 0.000 2.376 36 V HA 0.384 4.505 4.120 0.001 0.000 0.287 36 V C -1.205 174.697 176.094 -0.321 0.000 1.015 36 V CA -0.958 61.234 62.300 -0.180 0.000 0.834 36 V CB 0.454 32.161 31.823 -0.194 0.000 1.001 36 V HN 0.832 nan 8.190 nan 0.000 0.428 37 Y N 3.897 124.127 120.300 -0.117 0.000 2.304 37 Y HA 0.619 5.170 4.550 0.001 0.000 0.328 37 Y C 0.676 176.450 175.900 -0.211 0.000 1.123 37 Y CA -0.420 57.579 58.100 -0.168 0.000 1.218 37 Y CB 1.328 39.667 38.460 -0.202 0.000 1.207 37 Y HN 0.828 nan 8.280 nan 0.000 0.495 38 C N 1.712 120.954 119.300 -0.096 0.000 3.311 38 C HA 0.608 5.069 4.460 0.001 0.000 0.325 38 C C -3.099 171.741 174.990 -0.251 0.000 1.352 38 C CA -2.705 56.197 59.018 -0.193 0.000 1.308 38 C CB 1.568 29.194 27.740 -0.190 0.000 1.619 38 C HN 0.525 nan 8.230 nan 0.000 0.469 39 P HA 0.198 nan 4.420 nan 0.000 0.264 39 P C 0.790 177.906 177.300 -0.306 0.000 1.193 39 P CA 0.176 62.981 63.100 -0.492 0.000 0.763 39 P CB 0.410 31.604 31.700 -0.843 0.000 0.810 40 R N 4.199 124.610 120.500 -0.149 0.000 2.241 40 R HA -0.160 4.180 4.340 0.001 0.000 0.224 40 R C 1.514 177.836 176.300 0.037 0.000 1.101 40 R CA 1.234 57.266 56.100 -0.114 0.000 0.995 40 R CB -0.926 29.228 30.300 -0.243 0.000 0.870 40 R HN 0.606 nan 8.270 nan 0.000 0.463 41 H N 0.211 119.333 119.070 0.085 0.000 2.562 41 H HA 0.047 4.603 4.556 0.001 0.000 0.272 41 H C 1.396 176.815 175.328 0.152 0.000 1.019 41 H CA 0.579 56.789 56.048 0.271 0.000 1.160 41 H CB 0.091 30.009 29.762 0.260 0.000 1.334 41 H HN 0.156 nan 8.280 nan 0.000 0.611 42 V N 2.028 121.871 119.914 -0.118 0.000 3.078 42 V HA -0.143 3.977 4.120 0.001 0.000 0.265 42 V C 2.189 178.314 176.094 0.051 0.000 1.122 42 V CA 1.165 63.432 62.300 -0.054 0.000 1.141 42 V CB -0.687 31.100 31.823 -0.060 0.000 0.735 42 V HN 0.658 nan 8.190 nan 0.000 0.498 43 I N -2.298 118.345 120.570 0.121 0.000 3.035 43 I HA 0.124 4.294 4.170 0.001 0.000 0.271 43 I C 1.255 177.396 176.117 0.041 0.000 1.190 43 I CA -0.065 61.276 61.300 0.069 0.000 1.472 43 I CB -0.687 37.384 38.000 0.118 0.000 1.116 43 I HN 0.145 nan 8.210 nan 0.000 0.443 44 C N 1.829 121.189 119.300 0.101 0.000 2.703 44 C HA 0.367 4.828 4.460 0.001 0.000 0.411 44 C C 0.838 175.844 174.990 0.027 0.000 1.290 44 C CA 0.234 59.272 59.018 0.033 0.000 2.054 44 C CB -0.040 27.742 27.740 0.071 0.000 2.732 44 C HN 0.576 nan 8.230 nan 0.000 0.650 45 T N 0.538 115.090 114.554 -0.004 0.000 3.293 45 T HA 0.522 4.873 4.350 0.001 0.000 0.320 45 T C 0.220 174.915 174.700 -0.008 0.000 0.995 45 T CA 1.095 63.195 62.100 -0.001 0.000 1.041 45 T CB 0.715 69.573 68.868 -0.018 0.000 1.058 45 T HN 2.012 nan 8.240 nan 0.000 0.453 46 A N 4.514 127.336 122.820 0.003 0.000 5.042 46 A HA -0.211 4.110 4.320 0.001 0.000 0.334 46 A C 1.175 178.753 177.584 -0.009 0.000 1.811 46 A CA 1.742 53.778 52.037 -0.001 0.000 0.704 46 A CB -1.794 17.203 19.000 -0.005 0.000 1.410 46 A HN 0.785 nan 8.150 nan 0.000 0.386 47 E N 0.709 120.899 120.200 -0.017 0.000 2.485 47 E HA -0.005 4.345 4.350 0.001 0.000 0.194 47 E C 0.474 177.053 176.600 -0.036 0.000 1.098 47 E CA 0.512 56.899 56.400 -0.022 0.000 0.878 47 E CB -0.194 29.493 29.700 -0.021 0.000 0.939 47 E HN 0.598 nan 8.360 nan 0.000 0.503 48 D N 0.558 120.933 120.400 -0.043 0.000 2.214 48 D HA -0.035 4.605 4.640 0.001 0.000 0.217 48 D C 1.917 178.172 176.300 -0.075 0.000 0.973 48 D CA 0.458 54.412 54.000 -0.076 0.000 0.880 48 D CB 0.024 40.770 40.800 -0.090 0.000 1.031 48 D HN 0.135 nan 8.370 nan 0.000 0.468 49 M N 0.782 120.358 119.600 -0.039 0.000 2.252 49 M HA -0.143 4.338 4.480 0.001 0.000 0.257 49 M C 0.672 176.961 176.300 -0.019 0.000 1.077 49 M CA 0.777 56.068 55.300 -0.016 0.000 1.066 49 M CB -0.755 31.844 32.600 -0.000 0.000 1.380 49 M HN -0.018 nan 8.290 nan 0.000 0.412 50 L N 2.083 123.291 121.223 -0.025 0.000 2.536 50 L HA 0.045 4.385 4.340 0.001 0.000 0.282 50 L C 0.497 177.348 176.870 -0.030 0.000 1.174 50 L CA -0.412 54.415 54.840 -0.021 0.000 0.989 50 L CB -1.102 40.946 42.059 -0.019 0.000 1.311 50 L HN 0.320 nan 8.230 nan 0.000 0.455 51 N N 3.575 122.262 118.700 -0.022 0.000 2.750 51 N HA -0.158 4.582 4.740 0.001 0.000 0.307 51 N C -2.415 173.058 175.510 -0.061 0.000 1.174 51 N CA 0.157 53.192 53.050 -0.025 0.000 0.751 51 N CB 0.083 38.562 38.487 -0.014 0.000 1.005 51 N HN 0.347 nan 8.380 nan 0.000 0.570 52 P HA 0.320 nan 4.420 nan 0.000 0.288 52 P C -1.126 176.044 177.300 -0.216 0.000 1.297 52 P CA -0.695 62.279 63.100 -0.211 0.000 0.864 52 P CB 0.968 32.441 31.700 -0.379 0.000 1.237 53 N N -0.002 118.577 118.700 -0.202 0.000 2.511 53 N HA 0.156 4.897 4.740 0.001 0.000 0.249 53 N C 0.245 175.687 175.510 -0.113 0.000 0.971 53 N CA -0.388 52.604 53.050 -0.097 0.000 0.938 53 N CB 0.110 38.574 38.487 -0.038 0.000 1.131 53 N HN 0.238 nan 8.380 nan 0.000 0.505 54 Y N 1.734 122.056 120.300 0.038 0.000 2.220 54 Y HA -0.054 4.496 4.550 0.001 0.000 0.291 54 Y C 1.922 177.849 175.900 0.045 0.000 1.129 54 Y CA 0.981 59.109 58.100 0.047 0.000 1.161 54 Y CB 0.307 38.804 38.460 0.061 0.000 0.997 54 Y HN 0.532 nan 8.280 nan 0.000 0.522 55 E N 0.132 120.441 120.200 0.181 0.000 2.070 55 E HA -0.276 4.075 4.350 0.001 0.000 0.197 55 E C 1.541 178.189 176.600 0.081 0.000 1.004 55 E CA 1.771 58.240 56.400 0.116 0.000 0.805 55 E CB -0.401 29.349 29.700 0.084 0.000 0.744 55 E HN 0.497 nan 8.360 nan 0.000 0.451 56 D N 0.294 120.723 120.400 0.049 0.000 2.149 56 D HA -0.038 4.603 4.640 0.001 0.000 0.201 56 D C 2.156 178.463 176.300 0.013 0.000 0.972 56 D CA 0.519 54.532 54.000 0.021 0.000 0.835 56 D CB -0.008 40.790 40.800 -0.003 0.000 0.966 56 D HN 0.063 nan 8.370 nan 0.000 0.476 57 L N -0.253 120.972 121.223 0.002 0.000 2.072 57 L HA -0.095 4.245 4.340 0.001 0.000 0.205 57 L C 2.282 179.171 176.870 0.033 0.000 1.079 57 L CA 0.335 55.170 54.840 -0.009 0.000 0.752 57 L CB -0.366 41.661 42.059 -0.053 0.000 0.906 57 L HN 0.158 nan 8.230 nan 0.000 0.436 58 L N 0.430 121.707 121.223 0.090 0.000 1.994 58 L HA -0.194 4.147 4.340 0.001 0.000 0.208 58 L C 2.350 179.290 176.870 0.116 0.000 1.071 58 L CA 1.766 56.677 54.840 0.118 0.000 0.745 58 L CB -0.440 41.721 42.059 0.170 0.000 0.892 58 L HN 0.086 nan 8.230 nan 0.000 0.431 59 I N -0.690 119.944 120.570 0.106 0.000 2.502 59 I HA -0.314 3.857 4.170 0.001 0.000 0.258 59 I C 2.057 178.212 176.117 0.063 0.000 1.172 59 I CA 1.070 62.427 61.300 0.096 0.000 1.430 59 I CB -0.375 37.664 38.000 0.064 0.000 1.086 59 I HN 0.303 nan 8.210 nan 0.000 0.440 60 R N 0.228 120.747 120.500 0.031 0.000 2.310 60 R HA 0.104 4.445 4.340 0.001 0.000 0.202 60 R C 0.480 176.760 176.300 -0.035 0.000 0.933 60 R CA 0.141 56.240 56.100 -0.002 0.000 1.054 60 R CB 0.198 30.487 30.300 -0.017 0.000 0.985 60 R HN 0.161 nan 8.270 nan 0.000 0.489 61 K N 1.623 122.001 120.400 -0.037 0.000 2.118 61 K HA 0.188 4.508 4.320 0.001 0.000 0.267 61 K C 0.091 176.634 176.600 -0.095 0.000 0.991 61 K CA -0.078 56.131 56.287 -0.130 0.000 0.916 61 K CB 1.892 34.291 32.500 -0.168 0.000 1.041 61 K HN 0.013 nan 8.250 nan 0.000 0.455 62 S N 1.044 116.601 115.700 -0.239 0.000 2.638 62 S HA 0.259 4.730 4.470 0.001 0.000 0.298 62 S C 0.765 175.245 174.600 -0.200 0.000 1.111 62 S CA -0.802 57.238 58.200 -0.267 0.000 1.027 62 S CB 1.135 63.923 63.200 -0.687 0.000 1.064 62 S HN 0.434 nan 8.310 nan 0.000 0.525 63 N N 1.845 120.554 118.700 0.015 0.000 2.192 63 N HA -0.169 4.572 4.740 0.001 0.000 0.188 63 N C 1.591 177.174 175.510 0.122 0.000 1.013 63 N CA 1.811 54.962 53.050 0.168 0.000 0.863 63 N CB -0.789 37.809 38.487 0.186 0.000 0.990 63 N HN 0.872 nan 8.380 nan 0.000 0.430 64 H N -1.194 117.920 119.070 0.073 0.000 2.529 64 H HA 0.253 4.810 4.556 0.001 0.000 0.277 64 H C 1.333 176.641 175.328 -0.033 0.000 0.999 64 H CA 0.779 56.841 56.048 0.023 0.000 1.256 64 H CB -0.458 29.305 29.762 0.001 0.000 1.402 64 H HN 0.040 nan 8.280 nan 0.000 0.566 65 S N 0.668 116.185 115.700 -0.305 0.000 2.419 65 S HA -0.067 4.404 4.470 0.001 0.000 0.233 65 S C 0.301 174.634 174.600 -0.445 0.000 1.016 65 S CA 0.571 58.526 58.200 -0.409 0.000 0.974 65 S CB -0.393 62.423 63.200 -0.640 0.000 0.786 65 S HN 0.211 nan 8.310 nan 0.000 0.492 66 F N 1.747 121.626 119.950 -0.119 0.000 2.390 66 F HA 0.432 4.960 4.527 0.001 0.000 0.361 66 F C -0.091 175.660 175.800 -0.082 0.000 1.124 66 F CA -1.158 56.776 58.000 -0.109 0.000 1.149 66 F CB 0.621 39.540 39.000 -0.135 0.000 1.160 66 F HN -0.018 nan 8.300 nan 0.000 0.501 67 L N 6.205 127.464 121.223 0.060 0.000 2.288 67 L HA 0.474 4.815 4.340 0.001 0.000 0.283 67 L C -0.686 176.183 176.870 -0.000 0.000 1.072 67 L CA -0.271 54.579 54.840 0.017 0.000 0.862 67 L CB 0.120 42.174 42.059 -0.008 0.000 1.245 67 L HN 0.315 nan 8.230 nan 0.000 0.432 68 V N 5.178 125.072 119.914 -0.034 0.000 2.539 68 V HA 0.528 4.649 4.120 0.001 0.000 0.292 68 V C -0.159 175.862 176.094 -0.123 0.000 1.045 68 V CA -0.519 61.721 62.300 -0.100 0.000 0.945 68 V CB 1.658 33.375 31.823 -0.177 0.000 0.993 68 V HN 0.747 nan 8.190 nan 0.000 0.464 69 Q N 2.296 122.021 119.800 -0.125 0.000 2.268 69 Q HA 0.673 5.014 4.340 0.001 0.000 0.266 69 Q C -0.995 174.948 176.000 -0.096 0.000 1.006 69 Q CA -0.569 55.172 55.803 -0.103 0.000 0.824 69 Q CB 2.418 31.125 28.738 -0.051 0.000 1.306 69 Q HN 0.862 nan 8.270 nan 0.000 0.424 70 A N 2.022 124.785 122.820 -0.095 0.000 2.280 70 A HA 0.757 5.078 4.320 0.001 0.000 0.320 70 A C 0.823 178.422 177.584 0.025 0.000 1.366 70 A CA 0.472 52.508 52.037 -0.001 0.000 0.938 70 A CB 0.001 19.034 19.000 0.055 0.000 1.157 70 A HN 0.949 nan 8.150 nan 0.000 0.536 71 G N 3.019 111.840 108.800 0.035 0.000 2.651 71 G HA2 -0.403 3.558 3.960 0.001 0.000 0.315 71 G HA3 -0.403 3.558 3.960 0.001 0.000 0.315 71 G C 1.093 176.002 174.900 0.015 0.000 1.258 71 G CA 0.725 45.844 45.100 0.031 0.000 1.002 71 G HN 0.675 nan 8.290 nan 0.000 0.551 72 N N 0.294 119.004 118.700 0.016 0.000 2.120 72 N HA -0.036 4.705 4.740 0.001 0.000 0.188 72 N C 1.387 176.894 175.510 -0.004 0.000 1.024 72 N CA 1.290 54.345 53.050 0.007 0.000 0.852 72 N CB -0.471 38.023 38.487 0.011 0.000 1.003 72 N HN 0.472 nan 8.380 nan 0.000 0.424 73 V N 3.100 123.011 119.914 -0.004 0.000 2.529 73 V HA -0.029 4.092 4.120 0.001 0.000 0.292 73 V C 0.643 176.705 176.094 -0.053 0.000 1.028 73 V CA 0.065 62.353 62.300 -0.019 0.000 1.074 73 V CB 0.284 32.103 31.823 -0.008 0.000 0.958 73 V HN 0.214 nan 8.190 nan 0.000 0.481 74 Q N 4.109 123.877 119.800 -0.054 0.000 2.394 74 Q HA 0.503 4.844 4.340 0.001 0.000 0.248 74 Q C -0.755 175.174 176.000 -0.119 0.000 0.992 74 Q CA -0.244 55.513 55.803 -0.078 0.000 0.888 74 Q CB 1.010 29.717 28.738 -0.051 0.000 1.257 74 Q HN 0.585 nan 8.270 nan 0.000 0.462 75 L N 1.655 122.770 121.223 -0.180 0.000 2.329 75 L HA 0.473 4.813 4.340 0.001 0.000 0.279 75 L C -0.026 176.753 176.870 -0.151 0.000 1.014 75 L CA -0.720 53.983 54.840 -0.228 0.000 0.814 75 L CB 1.550 43.336 42.059 -0.456 0.000 1.257 75 L HN 0.497 nan 8.230 nan 0.000 0.424 76 R N 2.543 122.980 120.500 -0.104 0.000 2.248 76 R HA 0.273 4.613 4.340 0.001 0.000 0.328 76 R C -0.628 175.635 176.300 -0.062 0.000 1.067 76 R CA -0.374 55.694 56.100 -0.054 0.000 0.924 76 R CB 1.113 31.398 30.300 -0.025 0.000 1.013 76 R HN 0.469 nan 8.270 nan 0.000 0.454 77 V N 8.125 128.014 119.914 -0.041 0.000 2.470 77 V HA 0.171 4.292 4.120 0.001 0.000 0.276 77 V C 0.629 176.728 176.094 0.009 0.000 1.040 77 V CA -0.012 62.262 62.300 -0.044 0.000 1.008 77 V CB 0.514 32.310 31.823 -0.046 0.000 0.990 77 V HN 0.870 nan 8.190 nan 0.000 0.477 78 I N 4.905 125.471 120.570 -0.007 0.000 3.762 78 I HA 0.834 5.004 4.170 0.001 0.000 0.333 78 I C 0.306 176.426 176.117 0.004 0.000 1.566 78 I CA 0.061 61.369 61.300 0.013 0.000 1.129 78 I CB 0.080 38.081 38.000 0.001 0.000 1.218 78 I HN 0.813 nan 8.210 nan 0.000 0.456 79 G N 1.515 110.323 108.800 0.012 0.000 2.347 79 G HA2 0.351 4.312 3.960 0.001 0.000 0.303 79 G HA3 0.351 4.312 3.960 0.001 0.000 0.303 79 G C -1.524 173.368 174.900 -0.013 0.000 1.481 79 G CA -0.502 44.579 45.100 -0.031 0.000 0.914 79 G HN 0.651 nan 8.290 nan 0.000 0.638 80 H N -2.091 116.910 119.070 -0.115 0.000 2.932 80 H HA 0.862 5.419 4.556 0.001 0.000 0.307 80 H C -0.787 174.476 175.328 -0.109 0.000 1.391 80 H CA -0.476 55.471 56.048 -0.168 0.000 1.130 80 H CB 1.505 31.120 29.762 -0.246 0.000 1.836 80 H HN 1.743 nan 8.280 nan 0.000 0.522 81 S N 1.013 116.723 115.700 0.018 0.000 2.583 81 S HA 0.335 4.805 4.470 0.001 0.000 0.294 81 S C -0.820 173.790 174.600 0.018 0.000 1.121 81 S CA -0.953 57.245 58.200 -0.004 0.000 0.910 81 S CB 1.606 64.776 63.200 -0.051 0.000 1.102 81 S HN 0.788 nan 8.310 nan 0.000 0.451 82 M N 2.478 122.104 119.600 0.044 0.000 2.255 82 M HA 0.418 4.898 4.480 0.001 0.000 0.336 82 M C -0.457 175.850 176.300 0.011 0.000 1.135 82 M CA 0.042 55.356 55.300 0.023 0.000 1.145 82 M CB 1.141 33.769 32.600 0.046 0.000 1.473 82 M HN 0.906 nan 8.290 nan 0.000 0.462 83 Q N 4.519 124.319 119.800 0.001 0.000 2.483 83 Q HA 0.242 4.582 4.340 0.001 0.000 0.245 83 Q C -0.755 175.237 176.000 -0.013 0.000 0.902 83 Q CA -0.655 55.154 55.803 0.009 0.000 0.767 83 Q CB 0.730 29.491 28.738 0.039 0.000 1.341 83 Q HN 1.063 nan 8.270 nan 0.000 0.453 84 N N 1.233 119.923 118.700 -0.016 0.000 1.156 84 N HA -0.285 4.455 4.740 0.001 0.000 0.125 84 N C 0.266 175.736 175.510 -0.066 0.000 0.726 84 N CA 1.903 54.933 53.050 -0.033 0.000 0.887 84 N CB -1.228 37.233 38.487 -0.043 0.000 1.163 84 N HN 0.747 nan 8.380 nan 0.000 0.564 85 C N 1.620 120.867 119.300 -0.089 0.000 2.613 85 C HA 0.377 4.838 4.460 0.001 0.000 0.273 85 C C 1.152 176.111 174.990 -0.053 0.000 1.304 85 C CA -0.414 58.536 59.018 -0.114 0.000 1.702 85 C CB -1.700 25.970 27.740 -0.117 0.000 1.792 85 C HN 0.168 nan 8.230 nan 0.000 0.588 86 L N 0.427 121.616 121.223 -0.055 0.000 2.352 86 L HA 0.546 4.887 4.340 0.001 0.000 0.269 86 L C -0.177 176.655 176.870 -0.063 0.000 1.034 86 L CA -0.534 54.279 54.840 -0.045 0.000 0.806 86 L CB 0.925 42.978 42.059 -0.010 0.000 1.244 86 L HN 0.018 nan 8.230 nan 0.000 0.447 87 L N 1.773 122.939 121.223 -0.096 0.000 2.322 87 L HA 0.479 4.820 4.340 0.001 0.000 0.279 87 L C -0.184 176.581 176.870 -0.175 0.000 1.036 87 L CA -0.584 54.177 54.840 -0.131 0.000 0.807 87 L CB 1.437 43.375 42.059 -0.201 0.000 1.226 87 L HN 0.562 nan 8.230 nan 0.000 0.433 88 R N 4.339 124.724 120.500 -0.192 0.000 2.505 88 R HA 0.437 4.778 4.340 0.001 0.000 0.284 88 R C -0.966 175.157 176.300 -0.294 0.000 1.324 88 R CA -0.512 55.393 56.100 -0.325 0.000 1.432 88 R CB 0.639 30.790 30.300 -0.247 0.000 1.107 88 R HN 0.499 nan 8.270 nan 0.000 0.587 89 L N 2.726 123.743 121.223 -0.344 0.000 2.397 89 L HA 0.258 4.599 4.340 0.001 0.000 0.271 89 L C 0.535 177.264 176.870 -0.235 0.000 1.148 89 L CA -0.226 54.432 54.840 -0.304 0.000 0.825 89 L CB 0.284 42.103 42.059 -0.400 0.000 1.117 89 L HN 0.174 nan 8.230 nan 0.000 0.456 90 K N 2.826 123.131 120.400 -0.158 0.000 2.098 90 K HA 0.699 5.020 4.320 0.001 0.000 0.258 90 K C -0.478 176.065 176.600 -0.096 0.000 0.973 90 K CA -0.553 55.670 56.287 -0.107 0.000 0.898 90 K CB 2.473 34.930 32.500 -0.072 0.000 1.057 90 K HN 0.460 nan 8.250 nan 0.000 0.447 91 V N -2.060 117.815 119.914 -0.064 0.000 3.078 91 V HA 0.314 4.434 4.120 0.001 0.000 0.311 91 V C 0.493 176.579 176.094 -0.013 0.000 1.138 91 V CA -0.884 61.372 62.300 -0.075 0.000 1.007 91 V CB 2.013 33.727 31.823 -0.181 0.000 1.045 91 V HN 0.799 nan 8.190 nan 0.000 0.432 92 D N 0.016 120.405 120.400 -0.019 0.000 2.349 92 D HA 0.029 4.670 4.640 0.001 0.000 0.224 92 D C 0.473 176.802 176.300 0.047 0.000 1.029 92 D CA 0.401 54.409 54.000 0.012 0.000 0.879 92 D CB 0.193 40.994 40.800 0.002 0.000 0.906 92 D HN 0.671 nan 8.370 nan 0.000 0.528 93 T N 0.017 114.616 114.554 0.076 0.000 2.856 93 T HA 0.383 4.734 4.350 0.001 0.000 0.283 93 T C -0.482 174.440 174.700 0.370 0.000 1.008 93 T CA -0.799 61.410 62.100 0.182 0.000 0.997 93 T CB 2.103 71.080 68.868 0.181 0.000 0.992 93 T HN 0.031 nan 8.240 nan 0.000 0.454 94 S N 2.247 118.123 115.700 0.294 0.000 2.508 94 S HA 0.320 4.791 4.470 0.001 0.000 0.284 94 S C -0.084 174.550 174.600 0.058 0.000 1.192 94 S CA -0.808 57.521 58.200 0.215 0.000 1.070 94 S CB 0.338 63.583 63.200 0.076 0.000 1.004 94 S HN 0.628 nan 8.310 nan 0.000 0.493 95 N N 4.833 123.242 118.700 -0.484 0.000 2.402 95 N HA 0.325 5.066 4.740 0.001 0.000 0.252 95 N C -1.903 173.315 175.510 -0.485 0.000 1.118 95 N CA -2.139 50.256 53.050 -1.092 0.000 0.945 95 N CB 1.184 38.384 38.487 -2.144 0.000 1.147 95 N HN 0.373 nan 8.380 nan 0.000 0.495 96 P HA -0.055 nan 4.420 nan 0.000 0.226 96 P C 0.280 177.494 177.300 -0.143 0.000 1.153 96 P CA 1.189 64.203 63.100 -0.144 0.000 0.777 96 P CB 0.288 31.943 31.700 -0.075 0.000 0.794 97 K N -1.384 118.893 120.400 -0.204 0.000 2.426 97 K HA 0.086 4.407 4.320 0.001 0.000 0.193 97 K C 0.276 176.788 176.600 -0.148 0.000 1.028 97 K CA 0.168 56.367 56.287 -0.148 0.000 1.047 97 K CB -0.415 32.004 32.500 -0.135 0.000 0.821 97 K HN 0.046 nan 8.250 nan 0.000 0.513 98 T N 4.823 119.251 114.554 -0.209 0.000 2.750 98 T HA -0.013 4.337 4.350 0.001 0.000 0.277 98 T C -1.975 172.721 174.700 -0.007 0.000 0.996 98 T CA -0.558 61.458 62.100 -0.139 0.000 1.195 98 T CB 0.167 68.953 68.868 -0.138 0.000 0.963 98 T HN 0.179 nan 8.240 nan 0.000 0.516 99 P HA 0.302 nan 4.420 nan 0.000 0.280 99 P C -0.377 177.043 177.300 0.201 0.000 1.272 99 P CA -0.883 62.268 63.100 0.085 0.000 0.819 99 P CB 0.909 32.640 31.700 0.051 0.000 1.122 100 K N 1.024 121.489 120.400 0.109 0.000 2.453 100 K HA 0.084 4.404 4.320 0.001 0.000 0.280 100 K C -0.251 176.422 176.600 0.121 0.000 1.045 100 K CA 0.779 57.104 56.287 0.064 0.000 1.059 100 K CB -0.443 32.060 32.500 0.006 0.000 0.901 100 K HN 0.520 nan 8.250 nan 0.000 0.475 101 Y N 0.452 120.746 120.300 -0.011 0.000 2.588 101 Y HA 0.553 5.103 4.550 0.001 0.000 0.343 101 Y C -1.012 174.884 175.900 -0.007 0.000 1.065 101 Y CA -1.410 56.695 58.100 0.008 0.000 1.038 101 Y CB 1.366 39.956 38.460 0.216 0.000 1.297 101 Y HN 0.440 nan 8.280 nan 0.000 0.467 102 K N 1.555 122.019 120.400 0.105 0.000 2.509 102 K HA 0.555 4.876 4.320 0.001 0.000 0.266 102 K C -1.996 174.844 176.600 0.400 0.000 0.987 102 K CA -0.820 55.482 56.287 0.025 0.000 0.868 102 K CB 2.305 34.761 32.500 -0.073 0.000 1.421 102 K HN 0.758 nan 8.250 nan 0.000 0.444 103 F N 1.661 121.694 119.950 0.138 0.000 2.411 103 F HA 0.387 4.914 4.527 0.001 0.000 0.350 103 F C 0.304 176.137 175.800 0.054 0.000 1.114 103 F CA -1.166 56.901 58.000 0.112 0.000 1.135 103 F CB 2.083 41.114 39.000 0.050 0.000 1.120 103 F HN 0.315 nan 8.300 nan 0.000 0.495 104 V N 1.845 121.901 119.914 0.237 0.000 2.789 104 V HA 0.583 4.703 4.120 0.001 0.000 0.311 104 V C -0.866 175.302 176.094 0.122 0.000 1.073 104 V CA -1.150 61.232 62.300 0.136 0.000 0.921 104 V CB 1.912 33.785 31.823 0.083 0.000 1.009 104 V HN 0.857 nan 8.190 nan 0.000 0.426 105 R N 3.148 123.717 120.500 0.115 0.000 2.297 105 R HA 0.682 5.022 4.340 0.001 0.000 0.308 105 R C -0.957 175.465 176.300 0.203 0.000 1.029 105 R CA -0.599 55.599 56.100 0.165 0.000 0.929 105 R CB 1.315 31.666 30.300 0.084 0.000 1.046 105 R HN 0.921 nan 8.270 nan 0.000 0.461 106 I N 3.340 124.098 120.570 0.313 0.000 2.525 106 I HA 0.186 4.356 4.170 0.001 0.000 0.301 106 I C -0.167 176.067 176.117 0.195 0.000 0.992 106 I CA -0.878 60.524 61.300 0.170 0.000 1.162 106 I CB 1.893 39.920 38.000 0.046 0.000 1.332 106 I HN 0.534 nan 8.210 nan 0.000 0.458 107 Q N 6.226 126.100 119.800 0.124 0.000 2.306 107 Q HA 0.351 4.692 4.340 0.001 0.000 0.241 107 Q C -2.300 173.735 176.000 0.059 0.000 0.948 107 Q CA -1.744 54.129 55.803 0.116 0.000 0.886 107 Q CB 0.581 29.375 28.738 0.093 0.000 1.227 107 Q HN 0.297 nan 8.270 nan 0.000 0.457 108 P HA 0.058 nan 4.420 nan 0.000 0.269 108 P C 0.589 177.871 177.300 -0.031 0.000 1.209 108 P CA 0.842 63.910 63.100 -0.053 0.000 0.776 108 P CB 0.474 32.071 31.700 -0.170 0.000 0.876 109 G N 0.745 109.514 108.800 -0.051 0.000 2.258 109 G HA2 -0.210 3.750 3.960 0.001 0.000 0.233 109 G HA3 -0.210 3.750 3.960 0.001 0.000 0.233 109 G C 0.142 175.024 174.900 -0.031 0.000 1.006 109 G CA -0.321 44.748 45.100 -0.050 0.000 0.620 109 G HN 0.577 nan 8.290 nan 0.000 0.511 110 Q N 0.949 120.748 119.800 -0.001 0.000 2.317 110 Q HA 0.556 4.897 4.340 0.001 0.000 0.229 110 Q C 0.430 176.438 176.000 0.013 0.000 0.984 110 Q CA 0.548 56.366 55.803 0.026 0.000 0.911 110 Q CB 0.992 29.762 28.738 0.054 0.000 1.217 110 Q HN 0.541 nan 8.270 nan 0.000 0.501 111 T N -1.497 113.071 114.554 0.024 0.000 2.930 111 T HA 0.803 5.154 4.350 0.001 0.000 0.290 111 T C -0.644 174.101 174.700 0.075 0.000 1.052 111 T CA -0.786 61.264 62.100 -0.085 0.000 1.017 111 T CB 0.942 69.734 68.868 -0.126 0.000 1.137 111 T HN 0.555 nan 8.240 nan 0.000 0.511 112 F N -2.094 117.791 119.950 -0.108 0.000 2.741 112 F HA 0.775 5.303 4.527 0.001 0.000 0.313 112 F C -0.964 174.703 175.800 -0.221 0.000 1.153 112 F CA -1.316 56.612 58.000 -0.120 0.000 0.931 112 F CB 0.906 39.828 39.000 -0.129 0.000 1.335 112 F HN 0.561 nan 8.300 nan 0.000 0.460 113 S N 0.883 116.498 115.700 -0.142 0.000 2.541 113 S HA 0.732 5.203 4.470 0.001 0.000 0.283 113 S C -0.841 173.619 174.600 -0.233 0.000 1.196 113 S CA -0.671 57.277 58.200 -0.421 0.000 1.062 113 S CB 1.650 64.405 63.200 -0.742 0.000 1.009 113 S HN 0.539 nan 8.310 nan 0.000 0.502 114 V N 3.806 123.576 119.914 -0.239 0.000 2.409 114 V HA 0.380 4.500 4.120 0.001 0.000 0.291 114 V C -0.712 175.373 176.094 -0.014 0.000 1.020 114 V CA -0.730 61.516 62.300 -0.090 0.000 0.848 114 V CB 1.478 32.962 31.823 -0.564 0.000 0.990 114 V HN 0.696 nan 8.190 nan 0.000 0.430 115 L N 5.873 127.258 121.223 0.270 0.000 2.287 115 L HA 0.768 5.109 4.340 0.001 0.000 0.280 115 L C 0.560 177.508 176.870 0.131 0.000 1.055 115 L CA -0.073 54.880 54.840 0.188 0.000 0.863 115 L CB 0.546 42.711 42.059 0.176 0.000 1.245 115 L HN 0.731 nan 8.230 nan 0.000 0.432 116 A N 4.458 127.351 122.820 0.121 0.000 2.425 116 A HA 0.586 4.907 4.320 0.001 0.000 0.249 116 A C -0.188 177.398 177.584 0.003 0.000 1.084 116 A CA -0.216 51.899 52.037 0.131 0.000 0.781 116 A CB 0.088 19.218 19.000 0.216 0.000 1.019 116 A HN 0.826 nan 8.150 nan 0.000 0.490 117 C N -0.064 119.111 119.300 -0.207 0.000 3.154 117 C HA 0.832 5.293 4.460 0.001 0.000 0.312 117 C C -1.491 173.153 174.990 -0.577 0.000 1.349 117 C CA -0.552 58.338 59.018 -0.213 0.000 1.518 117 C CB 1.261 28.945 27.740 -0.093 0.000 1.934 117 C HN 0.803 nan 8.230 nan 0.000 0.462 118 Y N 0.909 121.244 120.300 0.059 0.000 2.313 118 Y HA 0.307 4.857 4.550 0.001 0.000 0.320 118 Y C 0.207 176.128 175.900 0.034 0.000 1.171 118 Y CA -0.654 57.475 58.100 0.048 0.000 1.093 118 Y CB 0.774 39.268 38.460 0.056 0.000 1.224 118 Y HN 0.820 nan 8.280 nan 0.000 0.421 119 N N 1.604 120.394 118.700 0.149 0.000 2.741 119 N HA -0.183 4.557 4.740 0.001 0.000 0.250 119 N C 1.032 176.575 175.510 0.055 0.000 1.115 119 N CA 1.963 55.065 53.050 0.087 0.000 0.724 119 N CB -1.079 37.462 38.487 0.090 0.000 1.090 119 N HN 1.321 nan 8.380 nan 0.000 0.558 120 G N -2.425 106.397 108.800 0.037 0.000 2.176 120 G HA2 -0.288 3.672 3.960 0.001 0.000 0.253 120 G HA3 -0.288 3.672 3.960 0.001 0.000 0.253 120 G C -0.013 174.912 174.900 0.043 0.000 0.979 120 G CA 0.539 45.655 45.100 0.026 0.000 0.641 120 G HN 1.234 nan 8.290 nan 0.000 0.530 121 S N 0.589 116.329 115.700 0.067 0.000 2.454 121 S HA 0.689 5.160 4.470 0.001 0.000 0.306 121 S C -2.651 172.004 174.600 0.091 0.000 1.100 121 S CA -1.745 56.500 58.200 0.076 0.000 1.087 121 S CB 2.643 65.892 63.200 0.081 0.000 1.019 121 S HN 0.100 nan 8.310 nan 0.000 0.480 122 P HA 0.160 nan 4.420 nan 0.000 0.263 122 P C 0.395 177.767 177.300 0.119 0.000 1.195 122 P CA 0.082 63.233 63.100 0.085 0.000 0.762 122 P CB 0.924 32.667 31.700 0.071 0.000 0.799 123 S N 2.305 118.098 115.700 0.154 0.000 2.452 123 S HA 0.393 4.863 4.470 0.001 0.000 0.225 123 S C 0.712 175.402 174.600 0.149 0.000 1.057 123 S CA 0.888 59.200 58.200 0.185 0.000 0.949 123 S CB -0.187 63.201 63.200 0.313 0.000 0.836 123 S HN 0.585 nan 8.310 nan 0.000 0.518 124 G N -0.116 108.777 108.800 0.155 0.000 2.559 124 G HA2 0.525 4.486 3.960 0.001 0.000 0.291 124 G HA3 0.525 4.486 3.960 0.001 0.000 0.291 124 G C -2.018 172.975 174.900 0.155 0.000 1.424 124 G CA -0.062 45.126 45.100 0.147 0.000 0.786 124 G HN 0.549 nan 8.290 nan 0.000 0.485 125 V N 0.356 120.359 119.914 0.147 0.000 2.769 125 V HA 0.954 5.074 4.120 0.001 0.000 0.312 125 V C -1.422 174.753 176.094 0.136 0.000 1.061 125 V CA -0.808 61.559 62.300 0.113 0.000 0.931 125 V CB 1.543 33.447 31.823 0.136 0.000 1.010 125 V HN 1.511 nan 8.190 nan 0.000 0.433 126 Y N 2.666 122.959 120.300 -0.012 0.000 2.592 126 Y HA 0.752 5.302 4.550 0.000 0.000 0.334 126 Y C -1.003 174.798 175.900 -0.164 0.000 1.136 126 Y CA -1.243 56.798 58.100 -0.098 0.000 1.042 126 Y CB 1.383 39.764 38.460 -0.130 0.000 1.325 126 Y HN 0.645 nan 8.280 nan 0.000 0.457 127 Q N 2.233 122.017 119.800 -0.026 0.000 2.235 127 Q HA 0.759 5.100 4.340 0.001 0.000 0.250 127 Q C -0.633 175.249 176.000 -0.197 0.000 0.909 127 Q CA -0.065 55.614 55.803 -0.206 0.000 0.910 127 Q CB 1.360 29.945 28.738 -0.254 0.000 1.223 127 Q HN 1.083 nan 8.270 nan 0.000 0.432 128 C N 0.329 119.379 119.300 -0.417 0.000 3.336 128 C HA 1.031 5.492 4.460 0.001 0.000 0.339 128 C C -0.993 173.646 174.990 -0.585 0.000 1.468 128 C CA -0.596 58.156 59.018 -0.443 0.000 1.287 128 C CB 0.859 28.396 27.740 -0.339 0.000 1.682 128 C HN 0.973 nan 8.230 nan 0.000 0.451 129 A N 0.825 123.376 122.820 -0.449 0.000 2.355 129 A HA 0.789 5.110 4.320 0.001 0.000 0.324 129 A C -0.452 176.962 177.584 -0.283 0.000 1.117 129 A CA -0.463 51.363 52.037 -0.353 0.000 0.785 129 A CB 1.173 20.031 19.000 -0.236 0.000 1.254 129 A HN 1.599 nan 8.150 nan 0.000 0.453 130 M N 3.127 122.638 119.600 -0.148 0.000 2.292 130 M HA 0.258 4.739 4.480 0.001 0.000 0.342 130 M C 0.380 176.630 176.300 -0.084 0.000 1.538 130 M CA -0.061 55.203 55.300 -0.061 0.000 1.163 130 M CB -0.022 32.565 32.600 -0.021 0.000 1.823 130 M HN 0.627 nan 8.290 nan 0.000 0.462 131 R N 5.261 125.721 120.500 -0.067 0.000 2.873 131 R HA 0.057 4.398 4.340 0.001 0.000 0.267 131 R C -1.793 174.448 176.300 -0.099 0.000 1.009 131 R CA -1.593 54.465 56.100 -0.070 0.000 1.152 131 R CB -0.913 29.371 30.300 -0.027 0.000 1.047 131 R HN 0.473 nan 8.270 nan 0.000 0.470 132 P HA -0.069 nan 4.420 nan 0.000 0.223 132 P C 0.425 177.609 177.300 -0.193 0.000 1.151 132 P CA 1.059 64.072 63.100 -0.144 0.000 0.787 132 P CB 0.116 31.767 31.700 -0.082 0.000 0.788 133 N N -1.456 117.210 118.700 -0.058 0.000 2.370 133 N HA -0.099 4.642 4.740 0.001 0.000 0.198 133 N C 0.292 175.964 175.510 0.271 0.000 1.156 133 N CA -0.075 53.027 53.050 0.086 0.000 0.839 133 N CB -1.218 37.352 38.487 0.138 0.000 0.989 133 N HN 0.226 nan 8.380 nan 0.000 0.468 134 H N -2.410 116.764 119.070 0.175 0.000 3.636 134 H HA -0.161 4.396 4.556 0.001 0.000 0.179 134 H C -0.183 175.320 175.328 0.292 0.000 0.968 134 H CA 1.350 57.547 56.048 0.249 0.000 1.220 134 H CB -2.305 27.664 29.762 0.345 0.000 1.023 134 H HN 0.611 nan 8.280 nan 0.000 0.366 135 T N 0.105 114.852 114.554 0.321 0.000 2.849 135 T HA 0.601 4.952 4.350 0.001 0.000 0.284 135 T C 0.862 175.648 174.700 0.143 0.000 1.004 135 T CA -0.389 61.853 62.100 0.237 0.000 1.021 135 T CB 2.241 71.199 68.868 0.150 0.000 1.013 135 T HN 0.417 nan 8.240 nan 0.000 0.527 136 I N -1.531 119.139 120.570 0.167 0.000 2.509 136 I HA 0.565 4.735 4.170 0.001 0.000 0.293 136 I C -0.708 175.489 176.117 0.135 0.000 1.020 136 I CA -1.272 60.086 61.300 0.097 0.000 1.088 136 I CB 1.994 40.023 38.000 0.049 0.000 1.267 136 I HN 0.567 nan 8.210 nan 0.000 0.430 137 K N 6.092 126.505 120.400 0.022 0.000 2.180 137 K HA 0.428 4.748 4.320 0.001 0.000 0.250 137 K C 0.220 176.804 176.600 -0.026 0.000 1.135 137 K CA -0.306 55.974 56.287 -0.012 0.000 1.037 137 K CB 1.006 33.457 32.500 -0.081 0.000 1.624 137 K HN 0.881 nan 8.250 nan 0.000 0.382 138 G N 0.101 108.979 108.800 0.130 0.000 2.795 138 G HA2 0.178 4.138 3.960 0.001 0.000 0.267 138 G HA3 0.178 4.138 3.960 0.001 0.000 0.267 138 G C -0.895 173.800 174.900 -0.343 0.000 1.362 138 G CA -0.517 44.448 45.100 -0.226 0.000 1.048 138 G HN 0.288 nan 8.290 nan 0.000 0.547 139 S N -0.202 115.052 115.700 -0.743 0.000 2.528 139 S HA 0.590 5.060 4.470 0.001 0.000 0.303 139 S C -1.334 173.037 174.600 -0.382 0.000 1.123 139 S CA -0.605 57.342 58.200 -0.423 0.000 1.138 139 S CB -0.566 62.384 63.200 -0.418 0.000 0.984 139 S HN 0.311 nan 8.310 nan 0.000 0.474 140 F N 5.075 124.990 119.950 -0.057 0.000 2.810 140 F HA 0.373 4.901 4.527 0.001 0.000 0.373 140 F C -0.807 175.041 175.800 0.080 0.000 1.174 140 F CA -1.024 56.848 58.000 -0.213 0.000 1.141 140 F CB 1.043 39.401 39.000 -1.071 0.000 1.420 140 F HN 0.267 nan 8.300 nan 0.000 0.518 141 L N 2.073 123.552 121.223 0.427 0.000 2.349 141 L HA 0.303 4.644 4.340 0.001 0.000 0.275 141 L C 0.914 178.018 176.870 0.390 0.000 1.115 141 L CA -0.034 55.006 54.840 0.333 0.000 0.820 141 L CB 0.106 42.275 42.059 0.182 0.000 1.135 141 L HN 0.634 nan 8.230 nan 0.000 0.445 142 N N 1.542 120.404 118.700 0.270 0.000 2.131 142 N HA 0.315 5.056 4.740 0.001 0.000 0.276 142 N C 1.220 176.912 175.510 0.304 0.000 1.295 142 N CA 0.981 54.177 53.050 0.244 0.000 0.818 142 N CB -0.288 38.296 38.487 0.163 0.000 1.049 142 N HN 1.194 nan 8.380 nan 0.000 0.484 143 G N -0.990 107.982 108.800 0.287 0.000 2.231 143 G HA2 -0.149 3.811 3.960 0.001 0.000 0.206 143 G HA3 -0.149 3.811 3.960 0.001 0.000 0.206 143 G C 1.265 176.281 174.900 0.194 0.000 0.996 143 G CA 1.107 46.393 45.100 0.311 0.000 0.645 143 G HN 2.038 nan 8.290 nan 0.000 0.498 144 S N -0.524 115.213 115.700 0.062 0.000 2.527 144 S HA 0.201 4.672 4.470 0.001 0.000 0.222 144 S C 1.298 175.762 174.600 -0.226 0.000 0.985 144 S CA 0.611 58.575 58.200 -0.392 0.000 0.921 144 S CB -0.432 62.587 63.200 -0.302 0.000 0.772 144 S HN 0.938 nan 8.310 nan 0.000 0.529 145 C N 2.737 122.025 119.300 -0.021 0.000 2.465 145 C HA 0.482 4.942 4.460 0.001 0.000 0.402 145 C C 1.874 176.755 174.990 -0.182 0.000 1.448 145 C CA 0.618 59.615 59.018 -0.035 0.000 1.589 145 C CB -1.148 26.593 27.740 0.001 0.000 2.535 145 C HN 0.960 nan 8.230 nan 0.000 0.600 146 G N 3.241 111.881 108.800 -0.266 0.000 2.176 146 G HA2 -0.195 3.765 3.960 0.001 0.000 0.232 146 G HA3 -0.195 3.765 3.960 0.001 0.000 0.232 146 G C 0.143 174.930 174.900 -0.189 0.000 0.986 146 G CA 0.165 45.101 45.100 -0.273 0.000 0.643 146 G HN 0.774 nan 8.290 nan 0.000 0.522 147 S N -0.414 115.193 115.700 -0.155 0.000 2.585 147 S HA 0.574 5.044 4.470 0.001 0.000 0.273 147 S C 0.566 175.187 174.600 0.036 0.000 1.339 147 S CA 0.216 58.390 58.200 -0.043 0.000 1.028 147 S CB 1.970 65.184 63.200 0.023 0.000 0.906 147 S HN 1.608 nan 8.310 nan 0.000 0.528 148 V N -0.399 119.598 119.914 0.139 0.000 2.680 148 V HA 0.944 5.064 4.120 0.001 0.000 0.309 148 V C 0.300 176.665 176.094 0.453 0.000 1.052 148 V CA -0.905 61.529 62.300 0.223 0.000 0.908 148 V CB 1.236 33.145 31.823 0.143 0.000 1.001 148 V HN 0.854 nan 8.190 nan 0.000 0.431 149 G N 3.450 112.533 108.800 0.471 0.000 2.400 149 G HA2 0.740 4.700 3.960 0.001 0.000 0.301 149 G HA3 0.740 4.700 3.960 0.001 0.000 0.301 149 G C -0.998 174.118 174.900 0.360 0.000 1.154 149 G CA -0.484 44.857 45.100 0.403 0.000 0.852 149 G HN 1.475 nan 8.290 nan 0.000 0.511 150 F N -0.432 119.599 119.950 0.135 0.000 2.668 150 F HA 0.636 5.163 4.527 0.000 0.000 0.309 150 F C -0.911 174.853 175.800 -0.060 0.000 1.117 150 F CA -1.594 56.381 58.000 -0.042 0.000 0.951 150 F CB 1.553 40.456 39.000 -0.162 0.000 1.323 150 F HN 0.301 nan 8.300 nan 0.000 0.451 151 N N 1.254 119.819 118.700 -0.224 0.000 2.328 151 N HA 0.661 5.402 4.740 0.001 0.000 0.299 151 N C -1.642 173.444 175.510 -0.707 0.000 1.179 151 N CA -0.554 52.129 53.050 -0.612 0.000 0.793 151 N CB 2.879 41.149 38.487 -0.362 0.000 1.366 151 N HN 0.674 nan 8.380 nan 0.000 0.493 152 I N 1.072 120.834 120.570 -1.347 0.000 2.468 152 I HA 0.212 4.382 4.170 0.001 0.000 0.285 152 I C -1.017 174.791 176.117 -0.514 0.000 1.039 152 I CA -0.615 60.258 61.300 -0.711 0.000 1.074 152 I CB 1.830 39.572 38.000 -0.430 0.000 1.228 152 I HN 0.195 nan 8.210 nan 0.000 0.436 153 D N 7.908 128.115 120.400 -0.321 0.000 2.472 153 D HA 0.338 4.979 4.640 0.001 0.000 0.234 153 D C -0.102 176.046 176.300 -0.253 0.000 1.088 153 D CA -0.183 53.568 54.000 -0.414 0.000 0.882 153 D CB 1.163 41.809 40.800 -0.257 0.000 1.037 153 D HN 0.567 nan 8.370 nan 0.000 0.520 154 Y N 1.025 121.349 120.300 0.041 0.000 2.819 154 Y HA -0.423 4.128 4.550 0.000 0.000 0.471 154 Y C 1.584 177.498 175.900 0.022 0.000 1.159 154 Y CA 1.528 59.652 58.100 0.039 0.000 2.693 154 Y CB -1.158 37.319 38.460 0.028 0.000 1.165 154 Y HN 0.453 nan 8.280 nan 0.000 0.615 155 D N -0.311 120.210 120.400 0.202 0.000 2.474 155 D HA 0.218 4.858 4.640 0.001 0.000 0.213 155 D C 0.039 176.367 176.300 0.047 0.000 1.120 155 D CA 0.781 54.839 54.000 0.097 0.000 0.836 155 D CB 0.106 40.954 40.800 0.080 0.000 1.019 155 D HN 0.381 nan 8.370 nan 0.000 0.507 156 C N 1.708 121.030 119.300 0.037 0.000 2.322 156 C HA 0.664 5.124 4.460 0.001 0.000 0.324 156 C C -0.213 174.729 174.990 -0.081 0.000 1.284 156 C CA -0.445 58.569 59.018 -0.006 0.000 1.606 156 C CB 0.317 28.066 27.740 0.014 0.000 2.251 156 C HN 0.064 nan 8.230 nan 0.000 0.502 157 V N 6.708 126.554 119.914 -0.113 0.000 2.406 157 V HA 0.341 4.462 4.120 0.001 0.000 0.272 157 V C 0.495 176.410 176.094 -0.299 0.000 1.043 157 V CA 0.213 62.346 62.300 -0.279 0.000 0.915 157 V CB 1.495 33.028 31.823 -0.485 0.000 0.988 157 V HN 0.962 nan 8.190 nan 0.000 0.466 158 S N 5.693 121.230 115.700 -0.271 0.000 2.434 158 S HA 0.557 5.028 4.470 0.001 0.000 0.318 158 S C -0.431 174.094 174.600 -0.126 0.000 1.062 158 S CA -0.353 57.772 58.200 -0.125 0.000 1.116 158 S CB -0.015 63.135 63.200 -0.084 0.000 0.977 158 S HN 0.444 nan 8.310 nan 0.000 0.480 159 F N 1.859 121.913 119.950 0.173 0.000 2.456 159 F HA 0.227 4.755 4.527 0.001 0.000 0.358 159 F C 1.574 177.372 175.800 -0.003 0.000 1.095 159 F CA -0.808 57.241 58.000 0.082 0.000 1.216 159 F CB 0.446 39.450 39.000 0.007 0.000 1.125 159 F HN 0.719 nan 8.300 nan 0.000 0.549 160 C N 1.381 120.748 119.300 0.111 0.000 3.931 160 C HA 0.430 4.891 4.460 0.001 0.000 0.378 160 C C -0.544 174.483 174.990 0.061 0.000 1.554 160 C CA -0.689 58.343 59.018 0.024 0.000 1.926 160 C CB -1.060 26.624 27.740 -0.094 0.000 2.837 160 C HN 0.722 nan 8.230 nan 0.000 0.701 161 Y N 1.298 121.500 120.300 -0.164 0.000 2.482 161 Y HA 0.663 5.214 4.550 0.001 0.000 0.334 161 Y C -1.140 174.728 175.900 -0.053 0.000 1.091 161 Y CA -1.044 56.986 58.100 -0.118 0.000 1.027 161 Y CB 1.551 39.786 38.460 -0.376 0.000 1.306 161 Y HN 0.311 nan 8.280 nan 0.000 0.446 162 M N 6.222 125.436 119.600 -0.643 0.000 2.259 162 M HA 0.361 4.842 4.480 0.001 0.000 0.304 162 M C -1.759 174.015 176.300 -0.877 0.000 1.019 162 M CA -0.780 54.166 55.300 -0.590 0.000 0.922 162 M CB 1.091 33.455 32.600 -0.394 0.000 1.600 162 M HN 0.971 nan 8.290 nan 0.000 0.433 163 H N 3.060 121.704 119.070 -0.709 0.000 2.732 163 H HA 0.240 4.797 4.556 0.001 0.000 0.351 163 H C -0.256 174.862 175.328 -0.352 0.000 1.090 163 H CA 1.016 56.770 56.048 -0.490 0.000 1.431 163 H CB 0.665 30.070 29.762 -0.595 0.000 1.447 163 H HN 0.743 nan 8.280 nan 0.000 0.582 164 H N 3.542 122.120 119.070 -0.821 0.000 2.545 164 H HA 0.185 4.742 4.556 0.001 0.000 0.251 164 H C -0.102 174.944 175.328 -0.470 0.000 0.934 164 H CA 0.736 56.526 56.048 -0.431 0.000 1.116 164 H CB 0.745 30.390 29.762 -0.194 0.000 1.439 164 H HN 0.611 nan 8.280 nan 0.000 0.445 165 M N -0.430 118.877 119.600 -0.489 0.000 2.833 165 M HA 0.354 4.834 4.480 0.001 0.000 0.270 165 M C -1.355 175.024 176.300 0.131 0.000 1.209 165 M CA -0.779 54.440 55.300 -0.134 0.000 0.826 165 M CB 3.116 35.703 32.600 -0.022 0.000 1.657 165 M HN -0.153 nan 8.290 nan 0.000 0.492 166 E N 0.800 121.137 120.200 0.229 0.000 2.202 166 E HA 0.684 5.034 4.350 0.001 0.000 0.272 166 E C -1.670 174.971 176.600 0.067 0.000 0.951 166 E CA -0.781 55.786 56.400 0.278 0.000 0.813 166 E CB 1.548 31.456 29.700 0.347 0.000 1.151 166 E HN 0.578 nan 8.360 nan 0.000 0.398 167 L N 4.360 125.573 121.223 -0.016 0.000 2.440 167 L HA 0.347 4.687 4.340 0.001 0.000 0.262 167 L C -1.616 175.239 176.870 -0.025 0.000 1.072 167 L CA -2.071 52.733 54.840 -0.060 0.000 0.798 167 L CB 0.115 42.096 42.059 -0.131 0.000 1.307 167 L HN 0.563 nan 8.230 nan 0.000 0.475 168 P HA -0.115 nan 4.420 nan 0.000 0.215 168 P C 1.337 178.632 177.300 -0.008 0.000 1.157 168 P CA 1.650 64.749 63.100 -0.001 0.000 0.868 168 P CB -0.075 31.629 31.700 0.008 0.000 0.788 169 T N -4.399 110.146 114.554 -0.015 0.000 2.946 169 T HA 0.025 4.375 4.350 0.001 0.000 0.271 169 T C 1.585 176.259 174.700 -0.043 0.000 1.104 169 T CA 1.167 63.255 62.100 -0.021 0.000 1.114 169 T CB -1.220 67.638 68.868 -0.017 0.000 0.867 169 T HN 0.316 nan 8.240 nan 0.000 0.513 170 G N 0.486 109.248 108.800 -0.064 0.000 2.144 170 G HA2 -0.154 3.806 3.960 0.001 0.000 0.218 170 G HA3 -0.154 3.806 3.960 0.001 0.000 0.218 170 G C 0.120 174.859 174.900 -0.269 0.000 0.988 170 G CA 0.010 45.050 45.100 -0.101 0.000 0.659 170 G HN 1.322 nan 8.290 nan 0.000 0.522 171 V N -2.451 117.311 119.914 -0.253 0.000 3.234 171 V HA 0.927 5.047 4.120 0.001 0.000 0.317 171 V C 0.313 176.196 176.094 -0.351 0.000 1.081 171 V CA -1.183 60.911 62.300 -0.342 0.000 1.037 171 V CB 1.207 32.961 31.823 -0.116 0.000 1.148 171 V HN 0.340 nan 8.190 nan 0.000 0.453 172 H N 0.072 119.280 119.070 0.230 0.000 2.621 172 H HA 0.888 5.444 4.556 0.001 0.000 0.360 172 H C -0.117 175.405 175.328 0.323 0.000 1.163 172 H CA 0.039 56.319 56.048 0.387 0.000 1.194 172 H CB 1.893 32.088 29.762 0.721 0.000 1.649 172 H HN 1.149 nan 8.280 nan 0.000 0.532 173 A N 1.230 124.307 122.820 0.429 0.000 2.414 173 A HA 0.807 5.128 4.320 0.001 0.000 0.306 173 A C -0.261 177.573 177.584 0.417 0.000 1.054 173 A CA 0.022 52.287 52.037 0.380 0.000 0.724 173 A CB 1.550 20.580 19.000 0.050 0.000 1.267 173 A HN 0.867 nan 8.150 nan 0.000 0.418 174 G N -0.507 108.563 108.800 0.450 0.000 2.731 174 G HA2 0.821 4.781 3.960 0.001 0.000 0.309 174 G HA3 0.821 4.781 3.960 0.001 0.000 0.309 174 G C -0.541 174.159 174.900 -0.333 0.000 1.273 174 G CA 0.285 45.306 45.100 -0.132 0.000 0.798 174 G HN 1.662 nan 8.290 nan 0.000 0.509 175 T N -1.589 112.680 114.554 -0.475 0.000 2.864 175 T HA 0.610 4.960 4.350 0.001 0.000 0.299 175 T C -0.853 173.682 174.700 -0.275 0.000 1.166 175 T CA -0.304 61.481 62.100 -0.524 0.000 1.007 175 T CB 1.994 70.397 68.868 -0.776 0.000 1.219 175 T HN 0.758 nan 8.240 nan 0.000 0.506 176 D N 0.780 120.925 120.400 -0.425 0.000 2.393 176 D HA 0.115 4.756 4.640 0.001 0.000 0.246 176 D C 0.935 177.041 176.300 -0.322 0.000 1.275 176 D CA -1.035 52.819 54.000 -0.243 0.000 0.979 176 D CB 0.218 40.861 40.800 -0.262 0.000 1.101 176 D HN 0.315 nan 8.370 nan 0.000 0.505 177 L N -0.271 120.692 121.223 -0.433 0.000 2.747 177 L HA 0.083 4.423 4.340 0.001 0.000 0.248 177 L C 0.552 177.069 176.870 -0.588 0.000 1.191 177 L CA 0.996 55.337 54.840 -0.831 0.000 1.003 177 L CB -1.501 39.463 42.059 -1.825 0.000 1.235 177 L HN 0.512 nan 8.230 nan 0.000 0.426 178 E N -1.462 118.573 120.200 -0.274 0.000 2.759 178 E HA 0.234 4.585 4.350 0.001 0.000 0.220 178 E C 1.272 177.806 176.600 -0.110 0.000 0.974 178 E CA 0.455 56.796 56.400 -0.098 0.000 1.148 178 E CB 0.920 30.611 29.700 -0.015 0.000 1.059 178 E HN 0.402 nan 8.360 nan 0.000 0.493 179 G N 1.958 110.649 108.800 -0.183 0.000 2.241 179 G HA2 -0.303 3.657 3.960 0.001 0.000 0.244 179 G HA3 -0.303 3.657 3.960 0.001 0.000 0.244 179 G C 0.387 175.148 174.900 -0.232 0.000 0.998 179 G CA 0.044 45.033 45.100 -0.185 0.000 0.621 179 G HN 0.094 nan 8.290 nan 0.000 0.519 180 K N 0.893 121.160 120.400 -0.221 0.000 2.419 180 K HA 0.475 4.796 4.320 0.001 0.000 0.282 180 K C 0.472 176.881 176.600 -0.318 0.000 1.056 180 K CA -0.290 55.872 56.287 -0.209 0.000 1.035 180 K CB -0.250 32.121 32.500 -0.214 0.000 0.921 180 K HN 0.185 nan 8.250 nan 0.000 0.472 181 F N 2.607 122.409 119.950 -0.247 0.000 2.589 181 F HA -0.041 4.486 4.527 0.001 0.000 0.352 181 F C 0.410 176.100 175.800 -0.183 0.000 1.168 181 F CA 0.629 58.522 58.000 -0.179 0.000 1.353 181 F CB 0.335 39.288 39.000 -0.078 0.000 1.116 181 F HN 0.417 nan 8.300 nan 0.000 0.608 182 Y N 1.814 122.286 120.300 0.286 0.000 2.341 182 Y HA 0.492 5.043 4.550 0.001 0.000 0.340 182 Y C 0.631 176.690 175.900 0.266 0.000 0.997 182 Y CA -0.202 58.058 58.100 0.268 0.000 1.149 182 Y CB 0.946 39.631 38.460 0.374 0.000 1.171 182 Y HN 0.824 nan 8.280 nan 0.000 0.494 183 G N 4.736 113.442 108.800 -0.157 0.000 2.758 183 G HA2 -0.158 3.802 3.960 0.001 0.000 0.686 183 G HA3 -0.158 3.802 3.960 0.001 0.000 0.686 183 G C -2.698 171.878 174.900 -0.541 0.000 1.389 183 G CA -1.220 43.562 45.100 -0.530 0.000 0.845 183 G HN 0.496 nan 8.290 nan 0.000 0.572 184 P HA 0.362 nan 4.420 nan 0.000 0.228 184 P C -0.483 176.354 177.300 -0.771 0.000 1.748 184 P CA 0.197 62.912 63.100 -0.642 0.000 0.909 184 P CB -0.719 30.682 31.700 -0.497 0.000 1.882 185 F N 0.202 119.982 119.950 -0.284 0.000 2.523 185 F HA 0.523 5.050 4.527 0.001 0.000 0.329 185 F C 0.763 175.996 175.800 -0.946 0.000 1.061 185 F CA -1.373 56.320 58.000 -0.512 0.000 0.967 185 F CB 1.560 40.281 39.000 -0.465 0.000 1.218 185 F HN -0.170 nan 8.300 nan 0.000 0.480 186 V N -1.464 118.132 119.914 -0.531 0.000 2.735 186 V HA 0.526 4.647 4.120 0.001 0.000 0.310 186 V C -1.031 174.871 176.094 -0.321 0.000 1.061 186 V CA -1.122 60.883 62.300 -0.492 0.000 0.913 186 V CB 1.788 33.504 31.823 -0.178 0.000 1.005 186 V HN 0.727 nan 8.190 nan 0.000 0.428 187 D N 2.730 123.075 120.400 -0.092 0.000 2.545 187 D HA 0.379 5.020 4.640 0.001 0.000 0.227 187 D C 0.041 176.432 176.300 0.151 0.000 1.150 187 D CA 0.034 54.112 54.000 0.131 0.000 1.046 187 D CB -0.319 40.670 40.800 0.316 0.000 1.098 187 D HN 0.706 nan 8.370 nan 0.000 0.502 188 R N 0.477 121.010 120.500 0.054 0.000 2.629 188 R HA 0.209 4.550 4.340 0.001 0.000 0.266 188 R C -0.558 175.745 176.300 0.006 0.000 1.051 188 R CA -0.800 55.330 56.100 0.049 0.000 0.895 188 R CB 0.894 31.224 30.300 0.049 0.000 1.246 188 R HN -0.073 nan 8.270 nan 0.000 0.459 189 Q N 1.319 121.119 119.800 -0.000 0.000 2.380 189 Q HA 0.060 4.400 4.340 0.001 0.000 0.254 189 Q C -0.489 175.510 176.000 -0.002 0.000 0.927 189 Q CA 0.110 55.910 55.803 -0.006 0.000 0.950 189 Q CB -0.114 28.620 28.738 -0.006 0.000 1.206 189 Q HN 0.620 nan 8.270 nan 0.000 0.414 190 T N -3.016 111.538 114.554 -0.000 0.000 2.889 190 T HA 0.602 4.953 4.350 0.001 0.000 0.291 190 T C 0.256 174.960 174.700 0.008 0.000 0.995 190 T CA -0.644 61.458 62.100 0.002 0.000 1.092 190 T CB 1.575 70.444 68.868 0.001 0.000 0.954 190 T HN 0.269 nan 8.240 nan 0.000 0.506 191 A N 4.219 127.045 122.820 0.011 0.000 2.489 191 A HA 0.386 4.706 4.320 0.001 0.000 0.289 191 A C 0.721 178.323 177.584 0.030 0.000 1.216 191 A CA -0.589 51.458 52.037 0.017 0.000 0.883 191 A CB -0.539 18.470 19.000 0.015 0.000 1.110 191 A HN 0.890 nan 8.150 nan 0.000 0.523 192 Q N 1.338 121.166 119.800 0.046 0.000 2.418 192 Q HA 0.875 5.216 4.340 0.001 0.000 0.276 192 Q C -0.572 175.493 176.000 0.108 0.000 1.081 192 Q CA -0.868 54.991 55.803 0.093 0.000 0.864 192 Q CB 1.967 30.800 28.738 0.159 0.000 1.384 192 Q HN 0.845 nan 8.270 nan 0.000 0.467 193 A N 0.044 122.969 122.820 0.175 0.000 2.556 193 A HA 0.772 5.092 4.320 0.001 0.000 0.294 193 A C -1.246 176.510 177.584 0.287 0.000 1.091 193 A CA -0.445 51.687 52.037 0.159 0.000 0.704 193 A CB 1.588 20.646 19.000 0.096 0.000 1.300 193 A HN 0.887 nan 8.150 nan 0.000 0.406 194 A N 0.503 123.455 122.820 0.220 0.000 2.425 194 A HA 0.570 4.891 4.320 0.001 0.000 0.249 194 A C 0.935 178.641 177.584 0.202 0.000 1.084 194 A CA 0.393 52.602 52.037 0.287 0.000 0.781 194 A CB -0.241 18.862 19.000 0.171 0.000 1.019 194 A HN 2.068 nan 8.150 nan 0.000 0.490 195 G N 1.132 110.058 108.800 0.210 0.000 2.664 195 G HA2 0.418 4.378 3.960 0.001 0.000 0.242 195 G HA3 0.418 4.378 3.960 0.001 0.000 0.242 195 G C 0.385 175.345 174.900 0.100 0.000 1.225 195 G CA 0.291 45.465 45.100 0.123 0.000 0.849 195 G HN 1.008 nan 8.290 nan 0.000 0.581 196 T N -0.222 114.372 114.554 0.067 0.000 2.930 196 T HA 0.272 4.623 4.350 0.001 0.000 0.306 196 T C -0.308 174.418 174.700 0.043 0.000 1.045 196 T CA -0.204 61.925 62.100 0.048 0.000 1.134 196 T CB 1.415 70.304 68.868 0.034 0.000 0.961 196 T HN 0.458 nan 8.240 nan 0.000 0.545 197 D N 1.179 121.595 120.400 0.027 0.000 2.185 197 D HA 0.471 5.112 4.640 0.001 0.000 0.247 197 D C 0.295 176.586 176.300 -0.015 0.000 1.027 197 D CA -0.337 53.667 54.000 0.006 0.000 0.861 197 D CB 1.303 42.101 40.800 -0.004 0.000 1.202 197 D HN 0.712 nan 8.370 nan 0.000 0.453 198 T N -0.450 114.085 114.554 -0.032 0.000 2.923 198 T HA 0.589 4.939 4.350 0.001 0.000 0.281 198 T C 0.233 174.854 174.700 -0.131 0.000 0.995 198 T CA -0.744 61.324 62.100 -0.053 0.000 0.985 198 T CB 1.128 69.982 68.868 -0.022 0.000 1.114 198 T HN 0.209 nan 8.240 nan 0.000 0.548 199 T N 1.304 115.713 114.554 -0.242 0.000 2.909 199 T HA 0.428 4.779 4.350 0.001 0.000 0.286 199 T C 0.367 174.856 174.700 -0.352 0.000 1.002 199 T CA -0.546 61.304 62.100 -0.416 0.000 1.074 199 T CB 0.213 68.552 68.868 -0.881 0.000 0.984 199 T HN 0.515 nan 8.240 nan 0.000 0.495 200 I N 3.567 123.974 120.570 -0.271 0.000 2.293 200 I HA 0.058 4.228 4.170 0.001 0.000 0.299 200 I C 1.685 177.730 176.117 -0.121 0.000 1.153 200 I CA -0.254 60.945 61.300 -0.168 0.000 1.302 200 I CB -0.121 37.801 38.000 -0.131 0.000 1.460 200 I HN 0.743 nan 8.210 nan 0.000 0.552 201 T N 4.392 118.922 114.554 -0.040 0.000 2.699 201 T HA -0.232 4.118 4.350 0.001 0.000 0.268 201 T C 1.836 176.581 174.700 0.074 0.000 1.036 201 T CA 1.389 63.584 62.100 0.158 0.000 1.147 201 T CB -0.106 68.958 68.868 0.327 0.000 0.862 201 T HN 0.491 nan 8.240 nan 0.000 0.446 202 L N 1.831 123.007 121.223 -0.079 0.000 2.042 202 L HA -0.074 4.266 4.340 0.001 0.000 0.210 202 L C 1.867 178.748 176.870 0.019 0.000 1.076 202 L CA 1.750 56.533 54.840 -0.096 0.000 0.749 202 L CB -0.887 41.000 42.059 -0.287 0.000 0.893 202 L HN 0.101 nan 8.230 nan 0.000 0.432 203 N N -0.713 117.999 118.700 0.019 0.000 2.135 203 N HA -0.117 4.623 4.740 0.001 0.000 0.186 203 N C 1.923 177.528 175.510 0.159 0.000 1.027 203 N CA 1.656 54.761 53.050 0.091 0.000 0.849 203 N CB -0.693 37.817 38.487 0.039 0.000 1.002 203 N HN 0.231 nan 8.380 nan 0.000 0.425 204 V N 1.862 121.845 119.914 0.114 0.000 2.250 204 V HA -0.262 3.859 4.120 0.001 0.000 0.250 204 V C 2.314 178.539 176.094 0.217 0.000 1.060 204 V CA 1.553 63.964 62.300 0.185 0.000 1.030 204 V CB -0.798 31.152 31.823 0.211 0.000 0.643 204 V HN 0.246 nan 8.190 nan 0.000 0.445 205 L N 0.027 121.340 121.223 0.149 0.000 2.046 205 L HA -0.170 4.171 4.340 0.001 0.000 0.208 205 L C 2.732 179.726 176.870 0.207 0.000 1.077 205 L CA 1.635 56.537 54.840 0.103 0.000 0.747 205 L CB -0.894 41.224 42.059 0.099 0.000 0.896 205 L HN 0.360 nan 8.230 nan 0.000 0.432 206 A N -0.601 122.355 122.820 0.227 0.000 1.902 206 A HA -0.274 4.047 4.320 0.001 0.000 0.217 206 A C 2.023 179.698 177.584 0.152 0.000 1.181 206 A CA 1.621 53.791 52.037 0.221 0.000 0.623 206 A CB -1.098 18.015 19.000 0.187 0.000 0.818 206 A HN 0.611 nan 8.150 nan 0.000 0.443 207 W N 0.674 121.946 121.300 -0.047 0.000 2.335 207 W HA -0.182 4.479 4.660 0.002 0.000 0.311 207 W C 1.817 178.156 176.519 -0.299 0.000 1.213 207 W CA 1.985 59.203 57.345 -0.212 0.000 1.274 207 W CB -0.480 28.935 29.460 -0.074 0.000 1.148 207 W HN 0.266 nan 8.180 nan 0.000 0.498 208 L N -0.838 120.241 121.223 -0.241 0.000 2.042 208 L HA -0.288 4.052 4.340 0.001 0.000 0.210 208 L C 2.370 179.018 176.870 -0.371 0.000 1.076 208 L CA 1.489 55.991 54.840 -0.563 0.000 0.749 208 L CB -1.136 40.564 42.059 -0.598 0.000 0.893 208 L HN -0.010 nan 8.230 nan 0.000 0.432 209 Y N -0.287 119.887 120.300 -0.210 0.000 2.224 209 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 209 Y C 2.573 178.312 175.900 -0.269 0.000 1.146 209 Y CA 1.222 59.221 58.100 -0.167 0.000 1.182 209 Y CB -0.572 37.819 38.460 -0.116 0.000 0.983 209 Y HN 0.145 nan 8.280 nan 0.000 0.524 210 A N -0.231 122.408 122.820 -0.301 0.000 1.930 210 A HA -0.081 4.239 4.320 0.001 0.000 0.217 210 A C 2.441 179.664 177.584 -0.603 0.000 1.175 210 A CA 1.483 53.159 52.037 -0.602 0.000 0.627 210 A CB -1.147 17.089 19.000 -1.274 0.000 0.815 210 A HN 0.394 nan 8.150 nan 0.000 0.443 211 A N -0.330 122.116 122.820 -0.623 0.000 1.865 211 A HA -0.062 4.258 4.320 0.001 0.000 0.217 211 A C 2.245 179.703 177.584 -0.210 0.000 1.191 211 A CA 1.952 53.733 52.037 -0.428 0.000 0.623 211 A CB -1.110 17.660 19.000 -0.383 0.000 0.826 211 A HN 0.388 nan 8.150 nan 0.000 0.444 212 V N 0.194 120.027 119.914 -0.136 0.000 2.233 212 V HA -0.310 3.811 4.120 0.001 0.000 0.247 212 V C 2.403 178.430 176.094 -0.110 0.000 1.050 212 V CA 2.239 64.459 62.300 -0.133 0.000 1.010 212 V CB -0.769 30.989 31.823 -0.109 0.000 0.637 212 V HN 0.591 nan 8.190 nan 0.000 0.444 213 I N 0.660 121.173 120.570 -0.094 0.000 2.479 213 I HA -0.265 3.906 4.170 0.001 0.000 0.258 213 I C 1.532 177.600 176.117 -0.080 0.000 1.165 213 I CA 1.443 62.698 61.300 -0.075 0.000 1.422 213 I CB -0.353 37.603 38.000 -0.074 0.000 1.087 213 I HN 0.395 nan 8.210 nan 0.000 0.441 214 N N 0.447 119.080 118.700 -0.113 0.000 2.273 214 N HA 0.144 4.884 4.740 0.001 0.000 0.231 214 N C 1.146 176.614 175.510 -0.070 0.000 1.134 214 N CA 0.854 53.854 53.050 -0.083 0.000 0.856 214 N CB 1.146 39.575 38.487 -0.097 0.000 1.068 214 N HN 0.422 nan 8.380 nan 0.000 0.510 215 G N 1.065 109.819 108.800 -0.077 0.000 2.179 215 G HA2 -0.234 3.727 3.960 0.001 0.000 0.260 215 G HA3 -0.234 3.727 3.960 0.001 0.000 0.260 215 G C -0.181 174.675 174.900 -0.075 0.000 0.977 215 G CA 0.007 45.066 45.100 -0.067 0.000 0.641 215 G HN 0.349 nan 8.290 nan 0.000 0.533 216 D N 0.625 120.968 120.400 -0.095 0.000 2.467 216 D HA 0.464 5.104 4.640 0.001 0.000 0.220 216 D C 1.399 177.530 176.300 -0.282 0.000 1.103 216 D CA -0.627 53.324 54.000 -0.081 0.000 0.886 216 D CB 0.067 40.859 40.800 -0.012 0.000 1.025 216 D HN 0.618 nan 8.370 nan 0.000 0.514 217 R N 3.591 123.875 120.500 -0.360 0.000 2.700 217 R HA 0.176 4.517 4.340 0.001 0.000 0.399 217 R C 1.376 177.251 176.300 -0.709 0.000 1.115 217 R CA -0.705 54.967 56.100 -0.714 0.000 1.058 217 R CB -0.435 29.602 30.300 -0.438 0.000 1.389 217 R HN 0.381 nan 8.270 nan 0.000 0.582 218 W N 1.097 122.055 121.300 -0.570 0.000 2.436 218 W HA -0.107 4.552 4.660 -0.001 0.000 0.284 218 W C 0.566 176.916 176.519 -0.281 0.000 1.225 218 W CA 0.363 57.519 57.345 -0.314 0.000 1.271 218 W CB -0.660 28.722 29.460 -0.130 0.000 1.114 218 W HN 0.136 nan 8.180 nan 0.000 0.559 219 F N 1.144 120.592 119.950 -0.837 0.000 2.502 219 F HA 0.251 4.778 4.527 0.000 0.000 0.298 219 F C 1.250 176.840 175.800 -0.351 0.000 1.111 219 F CA -0.436 57.050 58.000 -0.856 0.000 1.445 219 F CB -1.593 36.705 39.000 -1.171 0.000 1.081 219 F HN -0.340 nan 8.300 nan 0.000 0.558 220 L N 2.375 123.289 121.223 -0.515 0.000 2.499 220 L HA 0.051 4.391 4.340 0.001 0.000 0.281 220 L C -0.011 176.803 176.870 -0.093 0.000 1.234 220 L CA 0.042 54.736 54.840 -0.243 0.000 0.839 220 L CB 0.070 41.928 42.059 -0.334 0.000 1.104 220 L HN 0.430 nan 8.230 nan 0.000 0.500 221 N N 0.275 118.954 118.700 -0.036 0.000 3.157 221 N HA 0.329 5.069 4.740 0.001 0.000 0.291 221 N C -0.057 175.469 175.510 0.027 0.000 1.515 221 N CA -0.997 52.061 53.050 0.013 0.000 0.807 221 N CB 0.811 39.330 38.487 0.052 0.000 1.672 221 N HN 0.470 nan 8.380 nan 0.000 0.592 222 R N -1.247 119.295 120.500 0.069 0.000 2.206 222 R HA 0.295 4.636 4.340 0.001 0.000 0.198 222 R C -0.196 176.180 176.300 0.127 0.000 0.986 222 R CA -0.181 55.965 56.100 0.076 0.000 1.029 222 R CB -0.234 30.113 30.300 0.078 0.000 0.966 222 R HN 0.317 nan 8.270 nan 0.000 0.487 223 F N 1.327 121.274 119.950 -0.005 0.000 2.480 223 F HA 0.227 4.754 4.527 0.000 0.000 0.319 223 F C 0.751 176.552 175.800 0.001 0.000 1.230 223 F CA 0.653 58.654 58.000 0.002 0.000 1.285 223 F CB 1.334 40.340 39.000 0.010 0.000 1.208 223 F HN -0.058 nan 8.300 nan 0.000 0.579 224 T N 0.152 114.437 114.554 -0.448 0.000 2.676 224 T HA 0.578 4.929 4.350 0.001 0.000 0.269 224 T C -1.020 173.570 174.700 -0.184 0.000 0.952 224 T CA -0.259 61.693 62.100 -0.245 0.000 1.040 224 T CB 1.485 70.204 68.868 -0.248 0.000 1.352 224 T HN 0.739 nan 8.240 nan 0.000 0.554 225 T N 0.368 114.874 114.554 -0.080 0.000 2.802 225 T HA 0.602 4.952 4.350 0.001 0.000 0.311 225 T C -0.868 173.839 174.700 0.012 0.000 1.405 225 T CA -0.363 61.751 62.100 0.023 0.000 1.016 225 T CB 1.180 70.130 68.868 0.136 0.000 1.352 225 T HN 0.956 nan 8.240 nan 0.000 0.498 226 T N 1.975 116.558 114.554 0.049 0.000 2.902 226 T HA 0.433 4.783 4.350 0.001 0.000 0.280 226 T C 1.421 176.178 174.700 0.095 0.000 0.992 226 T CA -0.905 61.224 62.100 0.048 0.000 1.015 226 T CB 0.693 69.589 68.868 0.047 0.000 1.044 226 T HN 0.350 nan 8.240 nan 0.000 0.520 227 L N 1.333 122.606 121.223 0.083 0.000 2.012 227 L HA -0.086 4.254 4.340 0.001 0.000 0.210 227 L C 2.291 179.257 176.870 0.159 0.000 1.073 227 L CA 1.874 56.788 54.840 0.124 0.000 0.748 227 L CB -1.956 40.156 42.059 0.087 0.000 0.891 227 L HN 0.887 nan 8.230 nan 0.000 0.431 228 N N 0.319 119.083 118.700 0.107 0.000 2.036 228 N HA -0.241 4.500 4.740 0.001 0.000 0.199 228 N C 1.502 177.073 175.510 0.102 0.000 1.036 228 N CA 2.274 55.379 53.050 0.092 0.000 0.870 228 N CB -0.198 38.328 38.487 0.065 0.000 1.055 228 N HN 0.374 nan 8.380 nan 0.000 0.436 229 D N -1.057 119.409 120.400 0.111 0.000 2.178 229 D HA -0.117 4.524 4.640 0.001 0.000 0.202 229 D C 1.672 178.044 176.300 0.120 0.000 0.974 229 D CA 0.424 54.487 54.000 0.105 0.000 0.841 229 D CB -0.414 40.453 40.800 0.113 0.000 0.953 229 D HN 0.348 nan 8.370 nan 0.000 0.478 230 F N 2.103 122.079 119.950 0.044 0.000 2.171 230 F HA -0.153 4.375 4.527 0.001 0.000 0.300 230 F C 1.859 177.686 175.800 0.044 0.000 1.090 230 F CA 1.087 59.109 58.000 0.036 0.000 1.293 230 F CB -0.080 38.939 39.000 0.032 0.000 1.013 230 F HN -0.168 nan 8.300 nan 0.000 0.486 231 N N 0.938 119.675 118.700 0.062 0.000 2.142 231 N HA -0.151 4.590 4.740 0.001 0.000 0.186 231 N C 2.088 177.551 175.510 -0.078 0.000 1.023 231 N CA 1.607 54.648 53.050 -0.014 0.000 0.852 231 N CB -0.691 37.861 38.487 0.108 0.000 0.998 231 N HN 0.355 nan 8.380 nan 0.000 0.424 232 L N 0.390 121.594 121.223 -0.032 0.000 2.129 232 L HA -0.150 4.191 4.340 0.001 0.000 0.212 232 L C 2.110 178.947 176.870 -0.055 0.000 1.087 232 L CA 0.882 55.706 54.840 -0.025 0.000 0.757 232 L CB -0.368 41.693 42.059 0.003 0.000 0.896 232 L HN 0.010 nan 8.230 nan 0.000 0.434 233 V N -0.493 119.354 119.914 -0.111 0.000 2.331 233 V HA -0.091 4.029 4.120 0.001 0.000 0.242 233 V C 2.660 178.690 176.094 -0.105 0.000 1.034 233 V CA 1.468 63.715 62.300 -0.089 0.000 1.027 233 V CB -0.486 31.265 31.823 -0.120 0.000 0.667 233 V HN 0.408 nan 8.190 nan 0.000 0.457 234 A N -0.158 122.413 122.820 -0.414 0.000 1.933 234 A HA -0.231 4.090 4.320 0.001 0.000 0.218 234 A C 2.183 179.744 177.584 -0.039 0.000 1.175 234 A CA 2.177 53.962 52.037 -0.420 0.000 0.628 234 A CB -0.537 17.985 19.000 -0.797 0.000 0.814 234 A HN 0.517 nan 8.150 nan 0.000 0.444 235 M N -0.912 118.669 119.600 -0.031 0.000 2.374 235 M HA -0.070 4.411 4.480 0.001 0.000 0.264 235 M C 1.833 178.145 176.300 0.020 0.000 1.067 235 M CA 0.903 56.226 55.300 0.038 0.000 1.103 235 M CB -0.153 32.461 32.600 0.023 0.000 1.402 235 M HN 0.147 nan 8.290 nan 0.000 0.444 236 K N -0.079 120.309 120.400 -0.021 0.000 2.211 236 K HA -0.089 4.232 4.320 0.001 0.000 0.203 236 K C 0.951 177.425 176.600 -0.210 0.000 1.050 236 K CA 1.387 57.594 56.287 -0.132 0.000 0.945 236 K CB -0.084 32.293 32.500 -0.205 0.000 0.732 236 K HN 0.417 nan 8.250 nan 0.000 0.451 237 Y N 0.368 120.655 120.300 -0.021 0.000 2.493 237 Y HA 0.050 4.600 4.550 0.001 0.000 0.275 237 Y C 0.447 176.443 175.900 0.160 0.000 1.183 237 Y CA -0.284 57.839 58.100 0.038 0.000 1.258 237 Y CB 0.018 38.451 38.460 -0.046 0.000 1.108 237 Y HN 0.159 nan 8.280 nan 0.000 0.521 238 N N -0.807 118.019 118.700 0.210 0.000 2.815 238 N HA -0.259 4.482 4.740 0.001 0.000 0.249 238 N C -1.282 174.353 175.510 0.207 0.000 1.114 238 N CA 0.272 53.418 53.050 0.160 0.000 0.717 238 N CB -1.773 36.776 38.487 0.102 0.000 1.074 238 N HN 0.248 nan 8.380 nan 0.000 0.555 239 Y N 0.952 121.282 120.300 0.049 0.000 2.320 239 Y HA 0.370 4.920 4.550 0.000 0.000 0.324 239 Y C 1.150 177.077 175.900 0.045 0.000 1.190 239 Y CA -0.630 57.496 58.100 0.044 0.000 1.215 239 Y CB 0.818 39.301 38.460 0.039 0.000 1.221 239 Y HN 0.067 nan 8.280 nan 0.000 0.486 240 E N 4.518 124.796 120.200 0.130 0.000 2.384 240 E HA 0.125 4.476 4.350 0.001 0.000 0.266 240 E C -2.289 174.427 176.600 0.193 0.000 1.012 240 E CA -1.744 54.728 56.400 0.121 0.000 0.901 240 E CB 0.530 30.269 29.700 0.065 0.000 0.967 240 E HN 0.313 nan 8.360 nan 0.000 0.435 241 P HA -0.027 nan 4.420 nan 0.000 0.270 241 P C -1.022 176.448 177.300 0.283 0.000 1.223 241 P CA -0.168 63.050 63.100 0.198 0.000 0.785 241 P CB 0.455 32.238 31.700 0.139 0.000 0.923 242 L N 2.131 123.544 121.223 0.316 0.000 2.322 242 L HA 0.521 4.862 4.340 0.001 0.000 0.281 242 L C 0.093 177.107 176.870 0.239 0.000 1.014 242 L CA -0.011 55.065 54.840 0.393 0.000 0.815 242 L CB 1.184 43.472 42.059 0.382 0.000 1.247 242 L HN 0.459 nan 8.230 nan 0.000 0.421 243 T N 0.456 115.084 114.554 0.124 0.000 2.945 243 T HA 0.300 4.650 4.350 0.001 0.000 0.286 243 T C 0.683 175.360 174.700 -0.037 0.000 1.025 243 T CA -0.422 61.630 62.100 -0.079 0.000 1.039 243 T CB 1.471 70.151 68.868 -0.314 0.000 1.068 243 T HN 0.579 nan 8.240 nan 0.000 0.497 244 Q N 0.752 120.538 119.800 -0.024 0.000 2.152 244 Q HA -0.168 4.172 4.340 0.001 0.000 0.206 244 Q C 1.508 177.502 176.000 -0.009 0.000 0.985 244 Q CA 2.269 58.071 55.803 -0.002 0.000 0.863 244 Q CB -0.884 27.853 28.738 -0.003 0.000 0.904 244 Q HN 0.864 nan 8.270 nan 0.000 0.422 245 D N -0.915 119.449 120.400 -0.061 0.000 2.106 245 D HA -0.194 4.447 4.640 0.001 0.000 0.191 245 D C 1.603 177.922 176.300 0.033 0.000 0.997 245 D CA 1.762 55.733 54.000 -0.049 0.000 0.834 245 D CB -0.277 40.451 40.800 -0.120 0.000 0.956 245 D HN 0.596 nan 8.370 nan 0.000 0.448 246 H N -1.034 118.061 119.070 0.041 0.000 2.387 246 H HA -0.084 4.473 4.556 0.001 0.000 0.299 246 H C 2.210 177.557 175.328 0.032 0.000 1.099 246 H CA 0.814 56.889 56.048 0.045 0.000 1.315 246 H CB 0.099 29.897 29.762 0.060 0.000 1.380 246 H HN 0.003 nan 8.280 nan 0.000 0.513 247 V N 1.131 121.129 119.914 0.140 0.000 2.343 247 V HA -0.257 3.864 4.120 0.001 0.000 0.247 247 V C 1.730 177.851 176.094 0.044 0.000 1.051 247 V CA 1.989 64.332 62.300 0.072 0.000 1.036 247 V CB -0.289 31.560 31.823 0.043 0.000 0.654 247 V HN 0.499 nan 8.190 nan 0.000 0.451 248 D N 0.028 120.452 120.400 0.041 0.000 2.097 248 D HA -0.134 4.507 4.640 0.001 0.000 0.195 248 D C 2.041 178.355 176.300 0.024 0.000 0.989 248 D CA 1.331 55.345 54.000 0.024 0.000 0.827 248 D CB -0.314 40.500 40.800 0.024 0.000 0.966 248 D HN 0.401 nan 8.370 nan 0.000 0.456 249 I N 0.633 121.234 120.570 0.052 0.000 2.315 249 I HA -0.249 3.921 4.170 0.001 0.000 0.251 249 I C 2.124 178.250 176.117 0.016 0.000 1.125 249 I CA 0.796 62.130 61.300 0.057 0.000 1.392 249 I CB -0.122 37.938 38.000 0.101 0.000 1.065 249 I HN -0.019 nan 8.210 nan 0.000 0.424 250 L N 0.210 121.431 121.223 -0.005 0.000 2.552 250 L HA 0.017 4.358 4.340 0.001 0.000 0.227 250 L C 2.484 179.256 176.870 -0.163 0.000 1.146 250 L CA 0.399 55.182 54.840 -0.095 0.000 0.858 250 L CB -0.894 41.134 42.059 -0.051 0.000 0.969 250 L HN 0.299 nan 8.230 nan 0.000 0.451 251 G N 1.841 110.592 108.800 -0.082 0.000 2.631 251 G HA2 -0.274 3.686 3.960 0.001 0.000 0.219 251 G HA3 -0.274 3.686 3.960 0.001 0.000 0.219 251 G C -0.669 174.163 174.900 -0.113 0.000 1.214 251 G CA 1.027 46.081 45.100 -0.077 0.000 0.785 251 G HN 0.308 nan 8.290 nan 0.000 0.596 252 P HA -0.053 nan 4.420 nan 0.000 0.215 252 P C 2.157 179.361 177.300 -0.161 0.000 1.157 252 P CA 0.816 63.858 63.100 -0.097 0.000 0.868 252 P CB -0.195 31.467 31.700 -0.065 0.000 0.788 253 L N -0.394 120.669 121.223 -0.266 0.000 2.042 253 L HA -0.213 4.128 4.340 0.001 0.000 0.210 253 L C 2.670 179.250 176.870 -0.482 0.000 1.076 253 L CA 2.142 56.729 54.840 -0.422 0.000 0.749 253 L CB -1.253 40.407 42.059 -0.664 0.000 0.893 253 L HN 0.120 nan 8.230 nan 0.000 0.432 254 S N 0.196 115.600 115.700 -0.492 0.000 2.348 254 S HA -0.231 4.240 4.470 0.001 0.000 0.221 254 S C 2.248 176.811 174.600 -0.063 0.000 1.033 254 S CA 0.891 58.981 58.200 -0.182 0.000 1.010 254 S CB -0.838 62.316 63.200 -0.077 0.000 0.891 254 S HN 0.356 nan 8.310 nan 0.000 0.442 255 A N 1.526 124.298 122.820 -0.079 0.000 1.940 255 A HA -0.288 4.032 4.320 0.001 0.000 0.221 255 A C 2.346 179.908 177.584 -0.037 0.000 1.190 255 A CA 2.159 54.168 52.037 -0.046 0.000 0.647 255 A CB -1.059 17.912 19.000 -0.047 0.000 0.821 255 A HN 0.733 nan 8.150 nan 0.000 0.457 256 Q N -1.219 118.547 119.800 -0.056 0.000 2.212 256 Q HA -0.095 4.245 4.340 0.001 0.000 0.199 256 Q C 1.866 177.861 176.000 -0.009 0.000 0.950 256 Q CA 1.655 57.435 55.803 -0.038 0.000 0.863 256 Q CB -0.006 28.699 28.738 -0.056 0.000 0.944 256 Q HN 0.805 nan 8.270 nan 0.000 0.465 257 T N -4.410 110.158 114.554 0.023 0.000 3.037 257 T HA 0.280 4.631 4.350 0.001 0.000 0.251 257 T C 1.411 176.139 174.700 0.046 0.000 1.079 257 T CA 0.549 62.688 62.100 0.066 0.000 1.067 257 T CB 0.571 69.563 68.868 0.206 0.000 0.948 257 T HN 0.441 nan 8.240 nan 0.000 0.496 258 G N 1.960 110.784 108.800 0.040 0.000 2.284 258 G HA2 -0.261 3.699 3.960 0.001 0.000 0.261 258 G HA3 -0.261 3.699 3.960 0.001 0.000 0.261 258 G C 0.133 175.058 174.900 0.041 0.000 0.997 258 G CA 0.192 45.307 45.100 0.024 0.000 0.621 258 G HN 0.664 nan 8.290 nan 0.000 0.534 259 I N 2.286 122.908 120.570 0.087 0.000 2.452 259 I HA 0.470 4.640 4.170 0.001 0.000 0.287 259 I C 1.212 177.409 176.117 0.133 0.000 1.079 259 I CA -0.038 61.308 61.300 0.076 0.000 1.387 259 I CB 1.098 39.110 38.000 0.020 0.000 1.404 259 I HN 0.347 nan 8.210 nan 0.000 0.522 260 A N 6.009 128.864 122.820 0.059 0.000 2.462 260 A HA 0.205 4.525 4.320 0.001 0.000 0.243 260 A C 1.317 178.953 177.584 0.086 0.000 1.076 260 A CA -0.443 51.628 52.037 0.057 0.000 0.773 260 A CB 0.491 19.496 19.000 0.008 0.000 1.010 260 A HN 0.668 nan 8.150 nan 0.000 0.493 261 V N 2.547 122.522 119.914 0.101 0.000 2.287 261 V HA -0.272 3.849 4.120 0.001 0.000 0.248 261 V C 2.326 178.415 176.094 -0.009 0.000 1.053 261 V CA 2.418 64.783 62.300 0.109 0.000 1.027 261 V CB -1.024 30.839 31.823 0.066 0.000 0.646 261 V HN 0.815 nan 8.190 nan 0.000 0.447 262 L N -0.110 121.093 121.223 -0.034 0.000 2.201 262 L HA -0.130 4.210 4.340 0.001 0.000 0.212 262 L C 2.117 178.941 176.870 -0.077 0.000 1.105 262 L CA 1.616 56.412 54.840 -0.074 0.000 0.775 262 L CB -0.846 41.184 42.059 -0.049 0.000 0.913 262 L HN 0.299 nan 8.230 nan 0.000 0.440 263 D N -0.791 119.576 120.400 -0.056 0.000 2.117 263 D HA -0.202 4.439 4.640 0.001 0.000 0.198 263 D C 2.171 178.425 176.300 -0.077 0.000 0.982 263 D CA 1.119 55.086 54.000 -0.055 0.000 0.828 263 D CB -0.075 40.698 40.800 -0.045 0.000 0.967 263 D HN 0.210 nan 8.370 nan 0.000 0.464 264 M N 0.330 119.862 119.600 -0.114 0.000 2.213 264 M HA -0.122 4.358 4.480 0.001 0.000 0.263 264 M C 2.002 178.186 176.300 -0.194 0.000 1.062 264 M CA 1.153 56.335 55.300 -0.198 0.000 1.105 264 M CB -0.395 31.984 32.600 -0.368 0.000 1.385 264 M HN 0.007 nan 8.290 nan 0.000 0.417 265 C N -0.170 118.984 119.300 -0.244 0.000 2.425 265 C HA -0.070 4.391 4.460 0.001 0.000 0.277 265 C C 2.875 177.813 174.990 -0.086 0.000 1.280 265 C CA 0.937 59.696 59.018 -0.433 0.000 1.744 265 C CB -1.767 25.582 27.740 -0.652 0.000 1.989 265 C HN 0.721 nan 8.230 nan 0.000 0.491 266 A N 0.450 123.260 122.820 -0.017 0.000 1.933 266 A HA 0.027 4.347 4.320 0.001 0.000 0.218 266 A C 2.350 179.976 177.584 0.071 0.000 1.175 266 A CA 2.114 54.202 52.037 0.085 0.000 0.628 266 A CB -0.816 18.233 19.000 0.081 0.000 0.814 266 A HN 0.581 nan 8.150 nan 0.000 0.444 267 A N -0.419 122.409 122.820 0.013 0.000 1.877 267 A HA -0.049 4.271 4.320 0.001 0.000 0.216 267 A C 2.228 179.802 177.584 -0.017 0.000 1.186 267 A CA 1.473 53.517 52.037 0.012 0.000 0.620 267 A CB -0.620 18.399 19.000 0.032 0.000 0.822 267 A HN 0.534 nan 8.150 nan 0.000 0.443 268 L N -0.476 120.730 121.223 -0.029 0.000 2.046 268 L HA -0.197 4.143 4.340 0.001 0.000 0.208 268 L C 2.623 179.505 176.870 0.019 0.000 1.077 268 L CA 2.205 57.037 54.840 -0.013 0.000 0.747 268 L CB -0.359 41.740 42.059 0.068 0.000 0.896 268 L HN 0.553 nan 8.230 nan 0.000 0.432 269 K N 0.110 120.610 120.400 0.167 0.000 2.059 269 K HA -0.320 4.001 4.320 0.001 0.000 0.212 269 K C 1.980 178.552 176.600 -0.047 0.000 1.050 269 K CA 2.316 58.645 56.287 0.070 0.000 0.927 269 K CB -0.197 32.425 32.500 0.203 0.000 0.714 269 K HN 0.440 nan 8.250 nan 0.000 0.447 270 E N 0.476 120.674 120.200 -0.003 0.000 2.072 270 E HA -0.157 4.194 4.350 0.001 0.000 0.191 270 E C 2.168 178.742 176.600 -0.043 0.000 0.985 270 E CA 0.819 57.213 56.400 -0.011 0.000 0.801 270 E CB -0.036 29.681 29.700 0.029 0.000 0.750 270 E HN 0.369 nan 8.360 nan 0.000 0.452 271 L N 0.686 121.870 121.223 -0.064 0.000 2.131 271 L HA -0.191 4.150 4.340 0.001 0.000 0.210 271 L C 2.552 179.324 176.870 -0.164 0.000 1.092 271 L CA 0.764 55.560 54.840 -0.073 0.000 0.759 271 L CB -0.325 41.671 42.059 -0.105 0.000 0.903 271 L HN 0.266 nan 8.230 nan 0.000 0.435 272 L N -0.970 120.057 121.223 -0.327 0.000 2.109 272 L HA -0.190 4.150 4.340 0.001 0.000 0.207 272 L C 2.603 179.040 176.870 -0.721 0.000 1.086 272 L CA 1.107 55.530 54.840 -0.695 0.000 0.760 272 L CB -0.245 41.181 42.059 -1.055 0.000 0.910 272 L HN 0.300 nan 8.230 nan 0.000 0.437 273 Q N -0.201 119.386 119.800 -0.355 0.000 2.033 273 Q HA -0.017 4.323 4.340 0.001 0.000 0.196 273 Q C 0.273 176.269 176.000 -0.006 0.000 0.970 273 Q CA 0.818 56.569 55.803 -0.087 0.000 0.828 273 Q CB 0.216 28.945 28.738 -0.014 0.000 0.895 273 Q HN 0.354 nan 8.270 nan 0.000 0.440 274 N N 1.007 119.702 118.700 -0.010 0.000 2.949 274 N HA 0.180 4.920 4.740 0.001 0.000 0.243 274 N C 0.187 175.729 175.510 0.054 0.000 1.113 274 N CA 0.541 53.612 53.050 0.035 0.000 0.980 274 N CB 0.763 39.279 38.487 0.049 0.000 1.256 274 N HN 0.342 nan 8.380 nan 0.000 0.508 275 G N 1.822 110.654 108.800 0.052 0.000 2.607 275 G HA2 -0.345 3.616 3.960 0.001 0.000 0.664 275 G HA3 -0.345 3.616 3.960 0.001 0.000 0.664 275 G C 0.605 175.569 174.900 0.107 0.000 1.264 275 G CA 1.172 46.314 45.100 0.069 0.000 0.906 275 G HN 0.544 nan 8.290 nan 0.000 0.599 276 M N -0.989 118.693 119.600 0.137 0.000 2.204 276 M HA 0.240 4.720 4.480 0.001 0.000 0.407 276 M C 0.533 176.931 176.300 0.163 0.000 0.920 276 M CA 0.357 55.801 55.300 0.241 0.000 1.037 276 M CB 0.621 33.361 32.600 0.233 0.000 2.010 276 M HN 0.575 nan 8.290 nan 0.000 0.674 277 N N 1.227 119.967 118.700 0.066 0.000 2.741 277 N HA -0.164 4.576 4.740 0.001 0.000 0.250 277 N C 0.717 176.181 175.510 -0.076 0.000 1.115 277 N CA 1.415 54.447 53.050 -0.029 0.000 0.724 277 N CB -1.723 36.703 38.487 -0.102 0.000 1.090 277 N HN 0.788 nan 8.380 nan 0.000 0.558 278 G N -1.023 107.765 108.800 -0.020 0.000 2.216 278 G HA2 -0.421 3.539 3.960 0.001 0.000 0.269 278 G HA3 -0.421 3.539 3.960 0.001 0.000 0.269 278 G C 0.462 175.325 174.900 -0.061 0.000 0.981 278 G CA 1.219 46.304 45.100 -0.025 0.000 0.658 278 G HN 0.649 nan 8.290 nan 0.000 0.539 279 R N 0.156 120.571 120.500 -0.141 0.000 2.649 279 R HA 0.569 4.909 4.340 0.001 0.000 0.270 279 R C 0.674 177.011 176.300 0.062 0.000 1.105 279 R CA 0.464 56.417 56.100 -0.245 0.000 1.193 279 R CB 0.460 30.212 30.300 -0.914 0.000 1.120 279 R HN 0.394 nan 8.270 nan 0.000 0.561 280 T N -1.779 112.859 114.554 0.140 0.000 2.887 280 T HA 0.591 4.942 4.350 0.001 0.000 0.288 280 T C -0.031 174.952 174.700 0.472 0.000 1.021 280 T CA -0.875 61.397 62.100 0.286 0.000 1.000 280 T CB 1.022 69.996 68.868 0.176 0.000 1.034 280 T HN 0.341 nan 8.240 nan 0.000 0.467 281 I N 3.251 124.055 120.570 0.390 0.000 2.378 281 I HA 0.308 4.478 4.170 0.001 0.000 0.291 281 I C 0.420 176.580 176.117 0.071 0.000 0.992 281 I CA -1.162 60.240 61.300 0.170 0.000 1.154 281 I CB 1.469 39.383 38.000 -0.144 0.000 1.315 281 I HN 0.796 nan 8.210 nan 0.000 0.448 282 L N 6.717 127.912 121.223 -0.047 0.000 3.829 282 L HA -0.332 4.009 4.340 0.001 0.000 0.440 282 L C 1.350 178.326 176.870 0.176 0.000 1.192 282 L CA 0.815 55.658 54.840 0.005 0.000 0.848 282 L CB -1.719 40.257 42.059 -0.138 0.000 1.744 282 L HN 1.179 nan 8.230 nan 0.000 0.920 283 G N -1.864 107.035 108.800 0.166 0.000 2.328 283 G HA2 -0.296 3.665 3.960 0.001 0.000 0.256 283 G HA3 -0.296 3.665 3.960 0.001 0.000 0.256 283 G C 0.539 175.561 174.900 0.203 0.000 1.014 283 G CA 0.281 45.480 45.100 0.164 0.000 0.620 283 G HN 1.373 nan 8.290 nan 0.000 0.530 284 A N 0.212 123.215 122.820 0.305 0.000 2.445 284 A HA 0.752 5.073 4.320 0.001 0.000 0.242 284 A C 1.289 179.029 177.584 0.260 0.000 1.075 284 A CA 1.135 53.355 52.037 0.304 0.000 0.777 284 A CB 0.810 20.084 19.000 0.458 0.000 1.013 284 A HN 1.854 nan 8.150 nan 0.000 0.493 285 A N 0.963 123.886 122.820 0.172 0.000 2.465 285 A HA 0.633 4.953 4.320 0.001 0.000 0.255 285 A C 0.731 178.393 177.584 0.129 0.000 1.274 285 A CA 0.828 52.953 52.037 0.148 0.000 0.920 285 A CB -0.511 18.547 19.000 0.096 0.000 1.033 285 A HN 1.999 nan 8.150 nan 0.000 0.516 286 A N -0.804 122.086 122.820 0.117 0.000 2.567 286 A HA 0.743 5.063 4.320 0.001 0.000 0.289 286 A C -1.267 176.321 177.584 0.006 0.000 1.177 286 A CA -0.570 51.504 52.037 0.062 0.000 0.694 286 A CB 0.442 19.444 19.000 0.003 0.000 1.292 286 A HN 0.246 nan 8.150 nan 0.000 0.425 287 L N 1.234 122.416 121.223 -0.068 0.000 2.275 287 L HA 0.409 4.749 4.340 0.001 0.000 0.288 287 L C 0.107 176.631 176.870 -0.576 0.000 1.046 287 L CA -0.578 54.121 54.840 -0.236 0.000 0.805 287 L CB 1.137 43.215 42.059 0.032 0.000 1.193 287 L HN 0.610 nan 8.230 nan 0.000 0.426 288 E N 2.691 122.069 120.200 -1.371 0.000 2.331 288 E HA 0.072 4.422 4.350 0.001 0.000 0.272 288 E C -0.364 175.901 176.600 -0.559 0.000 1.036 288 E CA 0.020 55.778 56.400 -1.070 0.000 0.864 288 E CB 1.674 30.424 29.700 -1.584 0.000 1.035 288 E HN 0.626 nan 8.360 nan 0.000 0.408 289 D N 1.132 121.332 120.400 -0.334 0.000 2.556 289 D HA -0.011 4.629 4.640 0.001 0.000 0.237 289 D C -0.075 176.126 176.300 -0.165 0.000 1.296 289 D CA -0.026 53.862 54.000 -0.186 0.000 0.807 289 D CB 0.072 40.745 40.800 -0.212 0.000 1.084 289 D HN 0.284 nan 8.370 nan 0.000 0.510 290 E N 0.346 120.394 120.200 -0.253 0.000 2.405 290 E HA 0.204 4.555 4.350 0.001 0.000 0.214 290 E C -0.790 175.524 176.600 -0.477 0.000 1.101 290 E CA -0.234 55.955 56.400 -0.350 0.000 1.254 290 E CB 0.179 29.618 29.700 -0.435 0.000 1.240 290 E HN 0.223 nan 8.360 nan 0.000 0.439 291 F N 0.790 120.736 119.950 -0.007 0.000 2.507 291 F HA 0.163 4.691 4.527 0.002 0.000 0.328 291 F C 0.771 176.634 175.800 0.105 0.000 1.136 291 F CA -0.968 57.096 58.000 0.107 0.000 0.930 291 F CB 1.713 40.886 39.000 0.287 0.000 1.166 291 F HN -0.181 nan 8.300 nan 0.000 0.436 292 T N 0.452 115.176 114.554 0.284 0.000 2.902 292 T HA 0.311 4.661 4.350 0.001 0.000 0.280 292 T C -2.151 172.699 174.700 0.251 0.000 0.992 292 T CA -2.020 60.212 62.100 0.221 0.000 1.015 292 T CB 1.694 70.681 68.868 0.198 0.000 1.044 292 T HN 0.197 nan 8.240 nan 0.000 0.520 293 P HA -0.065 nan 4.420 nan 0.000 0.215 293 P C 1.280 178.679 177.300 0.164 0.000 1.153 293 P CA 0.695 63.882 63.100 0.145 0.000 0.853 293 P CB -0.150 31.611 31.700 0.102 0.000 0.788 294 F N 1.299 121.296 119.950 0.078 0.000 2.065 294 F HA -0.272 4.256 4.527 0.002 0.000 0.298 294 F C 1.694 177.550 175.800 0.094 0.000 1.112 294 F CA 1.946 59.991 58.000 0.075 0.000 1.212 294 F CB -0.825 38.221 39.000 0.075 0.000 0.975 294 F HN -0.146 nan 8.300 nan 0.000 0.476 295 D N 0.182 120.737 120.400 0.259 0.000 2.106 295 D HA -0.197 4.444 4.640 0.001 0.000 0.191 295 D C 2.578 178.944 176.300 0.110 0.000 0.997 295 D CA 1.921 56.025 54.000 0.173 0.000 0.834 295 D CB -0.984 40.007 40.800 0.318 0.000 0.956 295 D HN 0.262 nan 8.370 nan 0.000 0.448 296 V N 0.836 120.886 119.914 0.226 0.000 2.252 296 V HA -0.250 3.871 4.120 0.001 0.000 0.249 296 V C 2.716 178.856 176.094 0.076 0.000 1.056 296 V CA 1.318 63.765 62.300 0.245 0.000 1.022 296 V CB -0.604 31.301 31.823 0.137 0.000 0.641 296 V HN 0.066 nan 8.190 nan 0.000 0.445 297 V N -0.370 119.523 119.914 -0.035 0.000 2.324 297 V HA -0.330 3.790 4.120 0.001 0.000 0.250 297 V C 2.601 178.596 176.094 -0.165 0.000 1.060 297 V CA 2.626 64.860 62.300 -0.110 0.000 1.042 297 V CB -0.702 31.029 31.823 -0.154 0.000 0.650 297 V HN 0.513 nan 8.190 nan 0.000 0.450 298 R N -0.511 119.820 120.500 -0.282 0.000 2.070 298 R HA -0.232 4.109 4.340 0.001 0.000 0.233 298 R C 2.447 178.661 176.300 -0.142 0.000 1.137 298 R CA 2.275 58.202 56.100 -0.287 0.000 0.945 298 R CB -0.293 29.769 30.300 -0.396 0.000 0.845 298 R HN 0.608 nan 8.270 nan 0.000 0.430 299 Q N -0.634 119.105 119.800 -0.102 0.000 2.172 299 Q HA -0.046 4.295 4.340 0.001 0.000 0.200 299 Q C -0.022 175.972 176.000 -0.010 0.000 0.964 299 Q CA 0.930 56.675 55.803 -0.097 0.000 0.855 299 Q CB 0.303 28.897 28.738 -0.239 0.000 0.918 299 Q HN 0.370 nan 8.270 nan 0.000 0.444 300 C N 0.000 119.333 119.300 0.055 0.000 2.653 300 C HA 0.000 4.461 4.460 0.001 0.000 0.325 300 C CA 0.000 59.050 59.018 0.053 0.000 1.963 300 C CB 0.000 27.790 27.740 0.083 0.000 2.134 300 C HN 0.000 nan 8.230 nan 0.000 0.568