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 1uj1_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 ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SG 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 0.000 174.621 174.600 0.036 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 G N 0.346 109.179 108.800 0.056 0.000 2.787 2 G HA2 0.055 4.016 3.960 0.001 0.000 0.685 2 G HA3 0.055 4.016 3.960 0.001 0.000 0.685 2 G C -1.076 173.912 174.900 0.146 0.000 1.437 2 G CA 0.018 45.165 45.100 0.079 0.000 0.872 2 G HN 1.427 nan 8.290 nan 0.000 0.566 3 F N 1.017 120.949 119.950 -0.029 0.000 2.671 3 F HA 0.743 5.270 4.527 0.001 0.000 0.332 3 F C 0.102 175.917 175.800 0.025 0.000 1.189 3 F CA -0.847 57.123 58.000 -0.051 0.000 0.988 3 F CB 1.753 40.670 39.000 -0.138 0.000 1.258 3 F HN 0.717 nan 8.300 nan 0.000 0.471 4 R N 3.374 123.702 120.500 -0.287 0.000 2.803 4 R HA 0.441 4.782 4.340 0.001 0.000 0.276 4 R C -1.058 175.263 176.300 0.035 0.000 0.978 4 R CA -0.990 55.078 56.100 -0.052 0.000 0.939 4 R CB 1.678 31.947 30.300 -0.053 0.000 1.179 4 R HN 0.562 nan 8.270 nan 0.000 0.472 5 K N 3.034 123.531 120.400 0.161 0.000 2.383 5 K HA 0.149 4.469 4.320 0.001 0.000 0.286 5 K C -0.823 175.715 176.600 -0.103 0.000 1.051 5 K CA 0.193 56.480 56.287 0.001 0.000 0.974 5 K CB 0.559 32.959 32.500 -0.166 0.000 0.968 5 K HN 0.496 nan 8.250 nan 0.000 0.475 6 M N 3.723 123.227 119.600 -0.160 0.000 2.383 6 M HA 0.406 4.886 4.480 0.001 0.000 0.325 6 M C -1.146 174.984 176.300 -0.282 0.000 1.092 6 M CA -0.379 54.801 55.300 -0.200 0.000 0.961 6 M CB 1.806 34.277 32.600 -0.216 0.000 1.672 6 M HN 0.705 nan 8.290 nan 0.000 0.438 7 A N 3.450 126.127 122.820 -0.237 0.000 2.294 7 A HA 0.753 5.074 4.320 0.001 0.000 0.330 7 A C -1.017 176.414 177.584 -0.254 0.000 1.133 7 A CA -0.548 51.333 52.037 -0.260 0.000 0.836 7 A CB 0.488 19.398 19.000 -0.150 0.000 1.190 7 A HN 0.752 nan 8.150 nan 0.000 0.492 8 F N 0.711 120.603 119.950 -0.097 0.000 2.450 8 F HA 0.354 4.882 4.527 0.001 0.000 0.339 8 F C -1.677 174.191 175.800 0.112 0.000 1.146 8 F CA -1.250 56.762 58.000 0.020 0.000 1.267 8 F CB 0.136 39.177 39.000 0.068 0.000 1.178 8 F HN 0.295 nan 8.300 nan 0.000 0.585 9 P HA 0.026 nan 4.420 nan 0.000 0.264 9 P C 0.081 177.545 177.300 0.273 0.000 1.193 9 P CA 0.220 63.448 63.100 0.214 0.000 0.763 9 P CB 0.596 32.391 31.700 0.159 0.000 0.810 10 S N 1.306 117.141 115.700 0.224 0.000 2.575 10 S HA 0.041 4.511 4.470 0.001 0.000 0.215 10 S C 2.062 176.679 174.600 0.027 0.000 0.966 10 S CA 0.397 58.710 58.200 0.188 0.000 0.911 10 S CB -0.820 62.518 63.200 0.229 0.000 0.780 10 S HN 0.480 nan 8.310 nan 0.000 0.514 11 G N 2.683 111.506 108.800 0.037 0.000 2.513 11 G HA2 -0.258 3.703 3.960 0.001 0.000 0.219 11 G HA3 -0.258 3.703 3.960 0.001 0.000 0.219 11 G C 1.470 176.349 174.900 -0.036 0.000 1.160 11 G CA 0.943 46.048 45.100 0.008 0.000 0.767 11 G HN 0.568 nan 8.290 nan 0.000 0.571 12 K N -0.353 120.008 120.400 -0.064 0.000 2.211 12 K HA -0.004 4.317 4.320 0.001 0.000 0.204 12 K C 2.445 178.967 176.600 -0.129 0.000 1.047 12 K CA 0.986 57.216 56.287 -0.094 0.000 0.935 12 K CB -0.059 32.375 32.500 -0.110 0.000 0.728 12 K HN 0.298 nan 8.250 nan 0.000 0.452 13 V N 0.827 120.604 119.914 -0.227 0.000 2.725 13 V HA -0.103 4.017 4.120 0.001 0.000 0.247 13 V C 1.728 177.776 176.094 -0.078 0.000 1.058 13 V CA 1.154 63.329 62.300 -0.209 0.000 1.080 13 V CB -0.155 31.330 31.823 -0.564 0.000 0.713 13 V HN 0.254 nan 8.190 nan 0.000 0.465 14 E N 1.045 121.213 120.200 -0.055 0.000 2.097 14 E HA -0.198 4.152 4.350 0.001 0.000 0.196 14 E C 2.168 178.774 176.600 0.010 0.000 1.000 14 E CA 1.411 57.812 56.400 0.002 0.000 0.804 14 E CB -0.436 29.275 29.700 0.019 0.000 0.740 14 E HN 0.619 nan 8.360 nan 0.000 0.454 15 G N -0.401 108.392 108.800 -0.012 0.000 2.708 15 G HA2 -0.176 3.784 3.960 0.001 0.000 0.210 15 G HA3 -0.176 3.784 3.960 0.001 0.000 0.210 15 G C 1.026 175.903 174.900 -0.039 0.000 1.141 15 G CA 0.418 45.506 45.100 -0.020 0.000 0.788 15 G HN 0.283 nan 8.290 nan 0.000 0.531 16 C N 0.268 119.562 119.300 -0.010 0.000 3.336 16 C HA 0.443 4.903 4.460 0.001 0.000 0.291 16 C C 0.544 175.592 174.990 0.097 0.000 1.363 16 C CA -0.844 58.174 59.018 -0.000 0.000 1.737 16 C CB -0.589 27.129 27.740 -0.037 0.000 2.274 16 C HN 0.257 nan 8.230 nan 0.000 0.663 17 M N 2.363 122.016 119.600 0.088 0.000 2.211 17 M HA 0.503 4.983 4.480 0.001 0.000 0.356 17 M C -0.053 176.319 176.300 0.120 0.000 1.216 17 M CA 0.305 55.657 55.300 0.085 0.000 1.134 17 M CB 0.553 33.184 32.600 0.052 0.000 1.564 17 M HN 0.199 nan 8.290 nan 0.000 0.463 18 V N 1.032 120.995 119.914 0.082 0.000 3.167 18 V HA 0.663 4.784 4.120 0.001 0.000 0.310 18 V C -1.036 175.056 176.094 -0.004 0.000 1.207 18 V CA -1.038 61.286 62.300 0.040 0.000 1.059 18 V CB 2.104 33.917 31.823 -0.016 0.000 1.079 18 V HN 0.887 nan 8.190 nan 0.000 0.446 19 Q N 0.532 120.318 119.800 -0.022 0.000 2.282 19 Q HA 0.758 5.098 4.340 0.001 0.000 0.260 19 Q C -1.746 174.231 176.000 -0.039 0.000 0.964 19 Q CA -0.653 55.138 55.803 -0.020 0.000 0.880 19 Q CB 2.107 30.843 28.738 -0.004 0.000 1.286 19 Q HN 0.805 nan 8.270 nan 0.000 0.445 20 V N 3.327 123.223 119.914 -0.031 0.000 2.487 20 V HA 0.496 4.616 4.120 0.001 0.000 0.298 20 V C -0.602 175.501 176.094 0.016 0.000 1.028 20 V CA -0.588 61.701 62.300 -0.019 0.000 0.860 20 V CB 1.911 33.710 31.823 -0.040 0.000 0.991 20 V HN 0.880 nan 8.190 nan 0.000 0.427 21 T N 3.124 117.700 114.554 0.038 0.000 2.863 21 T HA 0.548 4.899 4.350 0.001 0.000 0.285 21 T C -0.958 173.768 174.700 0.043 0.000 1.009 21 T CA -0.448 61.673 62.100 0.035 0.000 0.989 21 T CB 1.684 70.560 68.868 0.013 0.000 1.004 21 T HN 0.783 nan 8.240 nan 0.000 0.455 22 C N 2.788 122.095 119.300 0.011 0.000 2.516 22 C HA 0.742 5.203 4.460 0.001 0.000 0.338 22 C C 1.222 176.172 174.990 -0.066 0.000 1.132 22 C CA 0.902 59.875 59.018 -0.074 0.000 1.310 22 C CB -0.441 27.259 27.740 -0.068 0.000 1.898 22 C HN 1.315 nan 8.230 nan 0.000 0.452 23 G N 4.707 113.450 108.800 -0.096 0.000 2.622 23 G HA2 -0.312 3.649 3.960 0.001 0.000 0.307 23 G HA3 -0.312 3.649 3.960 0.001 0.000 0.307 23 G C 0.984 175.865 174.900 -0.032 0.000 1.226 23 G CA 0.952 46.013 45.100 -0.065 0.000 0.997 23 G HN 1.506 nan 8.290 nan 0.000 0.551 24 T N 0.850 115.394 114.554 -0.016 0.000 3.122 24 T HA 0.452 4.803 4.350 0.001 0.000 0.250 24 T C 0.746 175.456 174.700 0.016 0.000 1.067 24 T CA 1.500 63.600 62.100 -0.000 0.000 0.966 24 T CB -0.435 68.433 68.868 0.001 0.000 1.002 24 T HN 0.637 nan 8.240 nan 0.000 0.542 25 T N 2.181 116.748 114.554 0.022 0.000 2.795 25 T HA 0.547 4.898 4.350 0.001 0.000 0.282 25 T C -0.505 174.219 174.700 0.041 0.000 0.980 25 T CA -0.306 61.821 62.100 0.046 0.000 1.012 25 T CB 1.542 70.452 68.868 0.070 0.000 0.936 25 T HN 0.106 nan 8.240 nan 0.000 0.457 26 T N 4.321 118.903 114.554 0.046 0.000 2.893 26 T HA 0.752 5.103 4.350 0.001 0.000 0.293 26 T C -1.019 173.702 174.700 0.035 0.000 1.027 26 T CA -0.736 61.385 62.100 0.036 0.000 0.988 26 T CB 1.193 70.082 68.868 0.036 0.000 1.043 26 T HN 0.506 nan 8.240 nan 0.000 0.461 27 L N 0.027 121.254 121.223 0.006 0.000 2.947 27 L HA 0.686 5.027 4.340 0.001 0.000 0.272 27 L C -1.044 175.802 176.870 -0.040 0.000 1.071 27 L CA -1.173 53.656 54.840 -0.017 0.000 0.987 27 L CB 0.514 42.538 42.059 -0.058 0.000 1.577 27 L HN 0.362 nan 8.230 nan 0.000 0.373 28 N N -0.433 118.228 118.700 -0.065 0.000 2.495 28 N HA 0.729 5.470 4.740 0.001 0.000 0.280 28 N C -0.523 174.938 175.510 -0.082 0.000 1.168 28 N CA 0.117 53.130 53.050 -0.061 0.000 0.978 28 N CB 1.847 40.297 38.487 -0.061 0.000 1.191 28 N HN 0.995 nan 8.380 nan 0.000 0.497 29 G N -0.109 108.656 108.800 -0.059 0.000 2.642 29 G HA2 0.534 4.495 3.960 0.001 0.000 0.293 29 G HA3 0.534 4.495 3.960 0.001 0.000 0.293 29 G C -1.424 173.464 174.900 -0.020 0.000 1.341 29 G CA -0.516 44.546 45.100 -0.062 0.000 0.916 29 G HN 0.367 nan 8.290 nan 0.000 0.474 30 L N 1.089 122.310 121.223 -0.004 0.000 2.305 30 L HA 0.494 4.834 4.340 0.001 0.000 0.284 30 L C -1.390 175.562 176.870 0.136 0.000 1.013 30 L CA -0.884 53.950 54.840 -0.010 0.000 0.819 30 L CB 1.510 43.453 42.059 -0.193 0.000 1.227 30 L HN 0.672 nan 8.230 nan 0.000 0.417 31 W N 7.995 129.244 121.300 -0.086 0.000 2.294 31 W HA 0.553 5.213 4.660 0.001 0.000 0.314 31 W C -1.823 174.652 176.519 -0.073 0.000 1.044 31 W CA -1.099 56.205 57.345 -0.068 0.000 1.284 31 W CB 0.641 30.064 29.460 -0.061 0.000 1.231 31 W HN 0.226 nan 8.180 nan 0.000 0.419 32 L N 8.067 129.308 121.223 0.029 0.000 2.356 32 L HA 0.322 4.663 4.340 0.001 0.000 0.277 32 L C 0.571 177.411 176.870 -0.049 0.000 0.996 32 L CA -0.865 53.877 54.840 -0.164 0.000 0.822 32 L CB 1.784 43.655 42.059 -0.313 0.000 1.256 32 L HN 0.441 nan 8.230 nan 0.000 0.413 33 D N 1.948 122.264 120.400 -0.140 0.000 4.072 33 D HA -0.292 4.349 4.640 0.001 0.000 0.146 33 D C 0.528 176.882 176.300 0.089 0.000 0.777 33 D CA 2.307 56.287 54.000 -0.034 0.000 1.099 33 D CB -0.335 40.500 40.800 0.058 0.000 0.497 33 D HN 0.968 nan 8.370 nan 0.000 0.483 34 D N 0.350 120.842 120.400 0.154 0.000 2.402 34 D HA 0.157 4.798 4.640 0.001 0.000 0.216 34 D C -0.168 176.228 176.300 0.160 0.000 1.128 34 D CA 0.145 54.275 54.000 0.217 0.000 0.833 34 D CB 0.122 40.992 40.800 0.116 0.000 0.971 34 D HN 0.152 nan 8.370 nan 0.000 0.503 35 T N -0.173 114.473 114.554 0.154 0.000 2.887 35 T HA 0.547 4.898 4.350 0.001 0.000 0.288 35 T C -0.604 174.051 174.700 -0.075 0.000 1.021 35 T CA -0.624 61.440 62.100 -0.060 0.000 1.000 35 T CB 2.600 71.343 68.868 -0.209 0.000 1.034 35 T HN -0.167 nan 8.240 nan 0.000 0.467 36 V N 3.081 122.828 119.914 -0.279 0.000 2.487 36 V HA 0.467 4.588 4.120 0.001 0.000 0.298 36 V C -1.364 174.484 176.094 -0.409 0.000 1.028 36 V CA -0.900 61.271 62.300 -0.216 0.000 0.860 36 V CB 1.152 32.847 31.823 -0.214 0.000 0.991 36 V HN 0.821 nan 8.190 nan 0.000 0.427 37 Y N 3.735 123.969 120.300 -0.110 0.000 2.341 37 Y HA 0.699 5.250 4.550 0.001 0.000 0.337 37 Y C 0.447 176.231 175.900 -0.193 0.000 1.014 37 Y CA -0.563 57.443 58.100 -0.157 0.000 1.111 37 Y CB 1.757 40.104 38.460 -0.189 0.000 1.194 37 Y HN 0.875 nan 8.280 nan 0.000 0.462 38 C N 1.517 120.763 119.300 -0.091 0.000 3.318 38 C HA 0.684 5.145 4.460 0.001 0.000 0.322 38 C C -3.086 171.763 174.990 -0.236 0.000 1.398 38 C CA -2.868 56.044 59.018 -0.177 0.000 1.339 38 C CB 1.775 29.411 27.740 -0.174 0.000 1.668 38 C HN 0.507 nan 8.230 nan 0.000 0.462 39 P HA 0.237 nan 4.420 nan 0.000 0.267 39 P C 0.762 177.903 177.300 -0.265 0.000 1.205 39 P CA 0.066 62.858 63.100 -0.514 0.000 0.765 39 P CB 0.472 31.581 31.700 -0.985 0.000 0.828 40 R N 4.238 124.679 120.500 -0.098 0.000 2.193 40 R HA -0.172 4.169 4.340 0.001 0.000 0.229 40 R C 1.556 177.958 176.300 0.170 0.000 1.110 40 R CA 1.338 57.434 56.100 -0.007 0.000 0.988 40 R CB -0.985 29.258 30.300 -0.095 0.000 0.871 40 R HN 0.633 nan 8.270 nan 0.000 0.458 41 H N 0.213 119.389 119.070 0.177 0.000 2.562 41 H HA 0.051 4.607 4.556 0.001 0.000 0.272 41 H C 1.495 176.929 175.328 0.177 0.000 1.019 41 H CA 0.568 56.797 56.048 0.302 0.000 1.160 41 H CB 0.145 30.082 29.762 0.292 0.000 1.334 41 H HN 0.154 nan 8.280 nan 0.000 0.611 42 V N 2.380 122.342 119.914 0.079 0.000 2.626 42 V HA -0.186 3.934 4.120 0.001 0.000 0.252 42 V C 2.308 178.496 176.094 0.157 0.000 1.067 42 V CA 1.404 63.753 62.300 0.082 0.000 1.081 42 V CB -0.607 31.238 31.823 0.037 0.000 0.686 42 V HN 0.661 nan 8.190 nan 0.000 0.468 43 I N -2.005 118.691 120.570 0.209 0.000 3.564 43 I HA 0.128 4.299 4.170 0.001 0.000 0.294 43 I C 0.547 176.722 176.117 0.098 0.000 1.289 43 I CA -0.108 61.281 61.300 0.148 0.000 1.325 43 I CB -0.926 37.185 38.000 0.185 0.000 1.039 43 I HN 0.201 nan 8.210 nan 0.000 0.474 44 C N 2.450 121.835 119.300 0.142 0.000 2.341 44 C HA 0.526 4.986 4.460 0.001 0.000 0.338 44 C C 1.251 176.279 174.990 0.064 0.000 1.257 44 C CA -0.415 58.651 59.018 0.080 0.000 1.883 44 C CB 1.122 28.921 27.740 0.099 0.000 2.334 44 C HN 0.551 nan 8.230 nan 0.000 0.524 45 T N 0.336 114.902 114.554 0.020 0.000 2.788 45 T HA 0.437 4.788 4.350 0.001 0.000 0.280 45 T C 1.223 175.931 174.700 0.014 0.000 0.984 45 T CA 0.044 62.153 62.100 0.015 0.000 0.972 45 T CB 0.780 69.646 68.868 -0.004 0.000 1.039 45 T HN 0.787 nan 8.240 nan 0.000 0.530 46 A N 0.879 123.706 122.820 0.012 0.000 1.933 46 A HA -0.119 4.202 4.320 0.001 0.000 0.218 46 A C 2.370 179.950 177.584 -0.008 0.000 1.175 46 A CA 1.498 53.538 52.037 0.004 0.000 0.628 46 A CB -0.867 18.138 19.000 0.008 0.000 0.814 46 A HN 0.961 nan 8.150 nan 0.000 0.444 47 E N 0.529 120.723 120.200 -0.010 0.000 2.051 47 E HA -0.247 4.104 4.350 0.001 0.000 0.192 47 E C 1.025 177.608 176.600 -0.028 0.000 0.991 47 E CA 1.419 57.809 56.400 -0.017 0.000 0.799 47 E CB -0.888 28.802 29.700 -0.017 0.000 0.748 47 E HN 0.543 nan 8.360 nan 0.000 0.449 48 D N 0.908 121.288 120.400 -0.034 0.000 2.158 48 D HA -0.147 4.493 4.640 0.001 0.000 0.197 48 D C 1.870 178.130 176.300 -0.068 0.000 0.995 48 D CA 1.166 55.130 54.000 -0.060 0.000 0.846 48 D CB -0.193 40.565 40.800 -0.070 0.000 0.941 48 D HN 0.165 nan 8.370 nan 0.000 0.456 49 M N 0.213 119.788 119.600 -0.042 0.000 2.530 49 M HA -0.086 4.394 4.480 0.001 0.000 0.261 49 M C 2.158 178.442 176.300 -0.028 0.000 1.067 49 M CA 0.535 55.815 55.300 -0.033 0.000 1.071 49 M CB -0.739 31.839 32.600 -0.037 0.000 1.405 49 M HN 0.112 nan 8.290 nan 0.000 0.478 50 L N -0.574 120.631 121.223 -0.029 0.000 2.093 50 L HA -0.132 4.208 4.340 0.001 0.000 0.208 50 L C 0.714 177.570 176.870 -0.023 0.000 1.085 50 L CA 0.933 55.760 54.840 -0.022 0.000 0.755 50 L CB -0.299 41.748 42.059 -0.020 0.000 0.904 50 L HN 0.374 nan 8.230 nan 0.000 0.435 51 N N -0.709 117.968 118.700 -0.038 0.000 2.926 51 N HA 0.124 4.865 4.740 0.001 0.000 0.201 51 N C -2.670 172.794 175.510 -0.077 0.000 1.419 51 N CA -0.867 52.160 53.050 -0.039 0.000 0.838 51 N CB 0.664 39.134 38.487 -0.028 0.000 1.534 51 N HN -0.128 nan 8.380 nan 0.000 0.569 52 P HA 0.231 nan 4.420 nan 0.000 0.275 52 P C -0.965 176.179 177.300 -0.261 0.000 1.228 52 P CA -0.249 62.686 63.100 -0.275 0.000 0.786 52 P CB 0.962 32.337 31.700 -0.542 0.000 0.927 53 N N 2.080 120.633 118.700 -0.246 0.000 2.564 53 N HA 0.090 4.830 4.740 0.001 0.000 0.248 53 N C 0.538 175.955 175.510 -0.156 0.000 0.986 53 N CA -0.388 52.588 53.050 -0.123 0.000 0.921 53 N CB 0.402 38.860 38.487 -0.049 0.000 1.136 53 N HN 0.246 nan 8.380 nan 0.000 0.509 54 Y N 1.661 121.990 120.300 0.049 0.000 2.207 54 Y HA -0.166 4.384 4.550 0.001 0.000 0.287 54 Y C 2.001 177.936 175.900 0.058 0.000 1.156 54 Y CA 1.110 59.248 58.100 0.063 0.000 1.182 54 Y CB 0.313 38.819 38.460 0.076 0.000 0.979 54 Y HN 0.499 nan 8.280 nan 0.000 0.521 55 E N 0.205 120.503 120.200 0.163 0.000 2.023 55 E HA -0.213 4.137 4.350 0.001 0.000 0.196 55 E C 1.811 178.455 176.600 0.072 0.000 1.003 55 E CA 1.436 57.901 56.400 0.108 0.000 0.809 55 E CB -0.616 29.129 29.700 0.076 0.000 0.755 55 E HN 0.440 nan 8.360 nan 0.000 0.449 56 D N 0.510 120.933 120.400 0.038 0.000 2.104 56 D HA -0.112 4.529 4.640 0.001 0.000 0.194 56 D C 2.206 178.512 176.300 0.010 0.000 0.994 56 D CA 0.690 54.698 54.000 0.013 0.000 0.830 56 D CB -0.222 40.571 40.800 -0.011 0.000 0.959 56 D HN 0.106 nan 8.370 nan 0.000 0.452 57 L N -0.173 121.050 121.223 0.000 0.000 2.056 57 L HA -0.144 4.196 4.340 0.001 0.000 0.207 57 L C 2.385 179.282 176.870 0.045 0.000 1.078 57 L CA 0.433 55.272 54.840 -0.002 0.000 0.749 57 L CB -0.283 41.751 42.059 -0.042 0.000 0.901 57 L HN 0.109 nan 8.230 nan 0.000 0.433 58 L N 0.009 121.295 121.223 0.105 0.000 2.072 58 L HA -0.135 4.206 4.340 0.001 0.000 0.205 58 L C 2.238 179.188 176.870 0.132 0.000 1.079 58 L CA 1.414 56.348 54.840 0.157 0.000 0.752 58 L CB -0.345 41.841 42.059 0.211 0.000 0.906 58 L HN 0.099 nan 8.230 nan 0.000 0.436 59 I N -0.625 120.002 120.570 0.096 0.000 2.530 59 I HA -0.306 3.864 4.170 0.001 0.000 0.257 59 I C 2.010 178.155 176.117 0.046 0.000 1.179 59 I CA 1.054 62.400 61.300 0.078 0.000 1.440 59 I CB -0.095 37.935 38.000 0.050 0.000 1.087 59 I HN 0.299 nan 8.210 nan 0.000 0.440 60 R N 0.627 121.137 120.500 0.017 0.000 2.313 60 R HA 0.067 4.408 4.340 0.001 0.000 0.199 60 R C 0.081 176.338 176.300 -0.072 0.000 0.958 60 R CA 0.302 56.387 56.100 -0.025 0.000 1.047 60 R CB 0.104 30.383 30.300 -0.035 0.000 0.955 60 R HN 0.266 nan 8.270 nan 0.000 0.481 61 K N 0.294 120.652 120.400 -0.070 0.000 2.258 61 K HA 0.384 4.704 4.320 0.001 0.000 0.236 61 K C -0.042 176.442 176.600 -0.193 0.000 1.008 61 K CA -0.538 55.625 56.287 -0.206 0.000 0.869 61 K CB 1.987 34.294 32.500 -0.321 0.000 1.171 61 K HN -0.063 nan 8.250 nan 0.000 0.447 62 S N -0.657 114.820 115.700 -0.372 0.000 2.740 62 S HA 0.287 4.757 4.470 0.001 0.000 0.300 62 S C 0.517 174.909 174.600 -0.347 0.000 1.147 62 S CA -0.813 57.174 58.200 -0.355 0.000 0.871 62 S CB 1.053 63.814 63.200 -0.732 0.000 1.173 62 S HN 0.500 nan 8.310 nan 0.000 0.510 63 N N 1.064 119.734 118.700 -0.049 0.000 2.223 63 N HA -0.111 4.630 4.740 0.001 0.000 0.185 63 N C 1.438 177.079 175.510 0.219 0.000 1.016 63 N CA 1.833 55.003 53.050 0.200 0.000 0.863 63 N CB -0.876 37.798 38.487 0.311 0.000 0.983 63 N HN 0.819 nan 8.380 nan 0.000 0.429 64 H N -0.877 118.189 119.070 -0.007 0.000 2.521 64 H HA 0.161 4.718 4.556 0.001 0.000 0.286 64 H C 1.543 176.800 175.328 -0.117 0.000 1.034 64 H CA 0.594 56.618 56.048 -0.041 0.000 1.278 64 H CB 0.032 29.768 29.762 -0.044 0.000 1.386 64 H HN 0.069 nan 8.280 nan 0.000 0.567 65 S N 0.351 115.905 115.700 -0.243 0.000 2.515 65 S HA -0.003 4.467 4.470 0.001 0.000 0.231 65 S C -0.086 174.149 174.600 -0.609 0.000 0.987 65 S CA 0.513 58.412 58.200 -0.502 0.000 0.936 65 S CB -0.049 62.654 63.200 -0.829 0.000 0.766 65 S HN 0.166 nan 8.310 nan 0.000 0.528 66 F N 1.164 121.054 119.950 -0.100 0.000 2.444 66 F HA 0.551 5.079 4.527 0.001 0.000 0.342 66 F C -0.385 175.370 175.800 -0.074 0.000 1.121 66 F CA -1.336 56.608 58.000 -0.094 0.000 0.997 66 F CB 1.228 40.156 39.000 -0.120 0.000 1.130 66 F HN -0.110 nan 8.300 nan 0.000 0.454 67 L N 6.299 127.579 121.223 0.096 0.000 2.294 67 L HA 0.741 5.082 4.340 0.001 0.000 0.283 67 L C -0.920 175.951 176.870 0.002 0.000 1.015 67 L CA -0.766 54.090 54.840 0.027 0.000 0.831 67 L CB 1.049 43.108 42.059 0.001 0.000 1.217 67 L HN 0.429 nan 8.230 nan 0.000 0.420 68 V N 3.596 123.482 119.914 -0.048 0.000 2.513 68 V HA 0.713 4.834 4.120 0.001 0.000 0.299 68 V C -0.752 175.260 176.094 -0.136 0.000 1.035 68 V CA -0.238 61.997 62.300 -0.108 0.000 0.889 68 V CB 1.693 33.404 31.823 -0.188 0.000 0.988 68 V HN 0.892 nan 8.190 nan 0.000 0.440 69 Q N 3.854 123.582 119.800 -0.119 0.000 2.347 69 Q HA 0.785 5.126 4.340 0.001 0.000 0.271 69 Q C -0.757 175.186 176.000 -0.095 0.000 1.064 69 Q CA -0.663 55.078 55.803 -0.103 0.000 0.800 69 Q CB 2.475 31.184 28.738 -0.049 0.000 1.304 69 Q HN 1.142 nan 8.270 nan 0.000 0.438 70 A N 1.906 124.670 122.820 -0.093 0.000 2.273 70 A HA 0.746 5.067 4.320 0.001 0.000 0.320 70 A C 0.687 178.289 177.584 0.031 0.000 1.358 70 A CA 0.420 52.456 52.037 -0.002 0.000 0.910 70 A CB -0.090 18.933 19.000 0.038 0.000 1.159 70 A HN 0.943 nan 8.150 nan 0.000 0.526 71 G N 2.352 111.176 108.800 0.041 0.000 2.556 71 G HA2 -0.310 3.651 3.960 0.001 0.000 0.283 71 G HA3 -0.310 3.651 3.960 0.001 0.000 0.283 71 G C 0.652 175.563 174.900 0.020 0.000 1.177 71 G CA 0.411 45.534 45.100 0.039 0.000 0.978 71 G HN 0.714 nan 8.290 nan 0.000 0.554 72 N N 0.518 119.229 118.700 0.018 0.000 2.235 72 N HA 0.295 5.035 4.740 0.001 0.000 0.209 72 N C -0.047 175.462 175.510 -0.002 0.000 1.122 72 N CA 0.504 53.559 53.050 0.008 0.000 0.845 72 N CB 0.699 39.193 38.487 0.012 0.000 1.004 72 N HN 0.359 nan 8.380 nan 0.000 0.499 73 V N 1.405 121.315 119.914 -0.007 0.000 2.398 73 V HA 0.212 4.332 4.120 0.001 0.000 0.286 73 V C 0.408 176.469 176.094 -0.056 0.000 1.026 73 V CA -0.802 61.486 62.300 -0.020 0.000 0.868 73 V CB 2.039 33.860 31.823 -0.004 0.000 0.982 73 V HN 0.113 nan 8.190 nan 0.000 0.443 74 Q N 3.406 123.172 119.800 -0.056 0.000 2.327 74 Q HA 0.401 4.742 4.340 0.001 0.000 0.254 74 Q C -1.490 174.441 176.000 -0.116 0.000 0.952 74 Q CA -0.515 55.239 55.803 -0.081 0.000 0.884 74 Q CB 1.048 29.753 28.738 -0.055 0.000 1.224 74 Q HN 0.533 nan 8.270 nan 0.000 0.422 75 L N 4.115 125.233 121.223 -0.176 0.000 2.305 75 L HA 0.421 4.762 4.340 0.001 0.000 0.284 75 L C -0.088 176.688 176.870 -0.156 0.000 1.013 75 L CA -0.020 54.681 54.840 -0.230 0.000 0.819 75 L CB 1.484 43.268 42.059 -0.458 0.000 1.227 75 L HN 0.620 nan 8.230 nan 0.000 0.417 76 R N 2.377 122.815 120.500 -0.103 0.000 2.401 76 R HA 0.348 4.689 4.340 0.001 0.000 0.299 76 R C -0.720 175.548 176.300 -0.054 0.000 1.064 76 R CA -0.267 55.798 56.100 -0.059 0.000 1.000 76 R CB 1.051 31.328 30.300 -0.037 0.000 0.973 76 R HN 0.465 nan 8.270 nan 0.000 0.438 77 V N 7.506 127.408 119.914 -0.019 0.000 2.406 77 V HA 0.212 4.333 4.120 0.001 0.000 0.272 77 V C 0.656 176.780 176.094 0.050 0.000 1.043 77 V CA -0.043 62.256 62.300 -0.002 0.000 0.915 77 V CB 0.999 32.836 31.823 0.024 0.000 0.988 77 V HN 0.871 nan 8.190 nan 0.000 0.466 78 I N 6.323 126.913 120.570 0.034 0.000 4.018 78 I HA 0.481 4.651 4.170 0.001 0.000 0.337 78 I C 0.899 177.056 176.117 0.068 0.000 1.327 78 I CA 0.463 61.794 61.300 0.051 0.000 1.100 78 I CB 0.277 38.290 38.000 0.023 0.000 1.025 78 I HN 0.809 nan 8.210 nan 0.000 0.396 79 G N 1.053 109.901 108.800 0.080 0.000 2.556 79 G HA2 0.430 4.391 3.960 0.001 0.000 0.294 79 G HA3 0.430 4.391 3.960 0.001 0.000 0.294 79 G C -1.535 173.415 174.900 0.083 0.000 1.516 79 G CA -0.466 44.677 45.100 0.072 0.000 0.824 79 G HN 0.195 nan 8.290 nan 0.000 0.535 80 H N -1.472 117.560 119.070 -0.064 0.000 3.016 80 H HA 0.884 5.440 4.556 0.001 0.000 0.362 80 H C -0.607 174.670 175.328 -0.086 0.000 1.233 80 H CA -0.612 55.354 56.048 -0.136 0.000 1.124 80 H CB 1.721 31.376 29.762 -0.178 0.000 1.850 80 H HN 1.372 nan 8.280 nan 0.000 0.549 81 S N 1.465 117.120 115.700 -0.074 0.000 2.578 81 S HA 0.437 4.908 4.470 0.001 0.000 0.272 81 S C -0.983 173.599 174.600 -0.030 0.000 1.145 81 S CA -1.076 57.079 58.200 -0.075 0.000 0.835 81 S CB 2.104 65.251 63.200 -0.089 0.000 1.104 81 S HN 0.849 nan 8.310 nan 0.000 0.458 82 M N 1.918 121.517 119.600 -0.002 0.000 2.404 82 M HA 0.559 5.040 4.480 0.001 0.000 0.338 82 M C -1.105 175.193 176.300 -0.003 0.000 1.150 82 M CA -0.214 55.089 55.300 0.004 0.000 1.016 82 M CB 1.732 34.356 32.600 0.040 0.000 1.672 82 M HN 0.883 nan 8.290 nan 0.000 0.448 83 Q N 4.947 124.742 119.800 -0.007 0.000 2.414 83 Q HA 0.306 4.647 4.340 0.001 0.000 0.256 83 Q C -0.671 175.314 176.000 -0.025 0.000 0.974 83 Q CA -0.517 55.285 55.803 -0.001 0.000 0.723 83 Q CB 0.766 29.522 28.738 0.030 0.000 1.281 83 Q HN 1.103 nan 8.270 nan 0.000 0.470 84 N N 1.454 120.136 118.700 -0.029 0.000 1.241 84 N HA -0.282 4.459 4.740 0.001 0.000 0.135 84 N C 0.052 175.515 175.510 -0.078 0.000 0.723 84 N CA 1.886 54.907 53.050 -0.047 0.000 0.950 84 N CB -1.243 37.206 38.487 -0.063 0.000 1.215 84 N HN 0.708 nan 8.380 nan 0.000 0.520 85 C N 1.700 120.937 119.300 -0.105 0.000 2.614 85 C HA 0.478 4.939 4.460 0.001 0.000 0.299 85 C C 0.841 175.800 174.990 -0.053 0.000 1.293 85 C CA -0.457 58.486 59.018 -0.125 0.000 1.713 85 C CB -1.566 26.093 27.740 -0.136 0.000 1.890 85 C HN 0.166 nan 8.230 nan 0.000 0.602 86 L N 0.711 121.902 121.223 -0.054 0.000 2.330 86 L HA 0.572 4.912 4.340 0.001 0.000 0.271 86 L C -0.353 176.491 176.870 -0.044 0.000 1.013 86 L CA -0.464 54.358 54.840 -0.031 0.000 0.816 86 L CB 1.653 43.711 42.059 -0.002 0.000 1.287 86 L HN 0.115 nan 8.230 nan 0.000 0.435 87 L N 2.623 123.801 121.223 -0.075 0.000 2.307 87 L HA 0.507 4.847 4.340 0.001 0.000 0.284 87 L C -0.696 176.069 176.870 -0.174 0.000 1.023 87 L CA -0.576 54.194 54.840 -0.117 0.000 0.810 87 L CB 1.345 43.311 42.059 -0.154 0.000 1.231 87 L HN 0.633 nan 8.230 nan 0.000 0.423 88 R N 5.858 126.240 120.500 -0.196 0.000 2.343 88 R HA 0.584 4.924 4.340 0.001 0.000 0.320 88 R C -1.397 174.722 176.300 -0.301 0.000 0.956 88 R CA -0.581 55.338 56.100 -0.301 0.000 0.836 88 R CB 1.662 31.829 30.300 -0.222 0.000 1.151 88 R HN 0.553 nan 8.270 nan 0.000 0.450 89 L N 3.156 124.164 121.223 -0.358 0.000 2.319 89 L HA 0.450 4.791 4.340 0.001 0.000 0.281 89 L C -0.127 176.609 176.870 -0.223 0.000 1.005 89 L CA -0.705 53.955 54.840 -0.299 0.000 0.828 89 L CB 1.770 43.605 42.059 -0.374 0.000 1.227 89 L HN 0.398 nan 8.230 nan 0.000 0.415 90 K N 3.303 123.620 120.400 -0.140 0.000 2.234 90 K HA 0.568 4.889 4.320 0.001 0.000 0.282 90 K C -0.585 175.970 176.600 -0.075 0.000 1.039 90 K CA -0.526 55.708 56.287 -0.088 0.000 0.928 90 K CB 1.281 33.751 32.500 -0.050 0.000 1.039 90 K HN 0.464 nan 8.250 nan 0.000 0.470 91 V N 0.493 120.367 119.914 -0.066 0.000 3.019 91 V HA 0.316 4.437 4.120 0.001 0.000 0.317 91 V C 0.326 176.409 176.094 -0.018 0.000 1.094 91 V CA -0.665 61.586 62.300 -0.083 0.000 1.000 91 V CB 1.664 33.362 31.823 -0.208 0.000 1.060 91 V HN 0.920 nan 8.190 nan 0.000 0.443 92 D N 0.081 120.469 120.400 -0.021 0.000 2.363 92 D HA 0.060 4.700 4.640 0.001 0.000 0.226 92 D C 0.617 176.945 176.300 0.047 0.000 1.020 92 D CA 0.725 54.732 54.000 0.011 0.000 0.892 92 D CB -0.304 40.497 40.800 0.001 0.000 0.900 92 D HN 0.796 nan 8.370 nan 0.000 0.531 93 T N -2.296 112.307 114.554 0.082 0.000 2.907 93 T HA 0.542 4.892 4.350 0.001 0.000 0.292 93 T C -0.574 174.330 174.700 0.340 0.000 1.043 93 T CA -1.002 61.202 62.100 0.175 0.000 1.003 93 T CB 1.918 70.904 68.868 0.197 0.000 1.084 93 T HN -0.052 nan 8.240 nan 0.000 0.483 94 S N 0.907 116.771 115.700 0.274 0.000 2.565 94 S HA 0.430 4.901 4.470 0.001 0.000 0.290 94 S C -0.247 174.379 174.600 0.045 0.000 1.150 94 S CA -0.743 57.581 58.200 0.207 0.000 1.058 94 S CB 0.412 63.655 63.200 0.071 0.000 1.032 94 S HN 0.670 nan 8.310 nan 0.000 0.510 95 N N 3.953 122.375 118.700 -0.463 0.000 2.402 95 N HA 0.302 5.043 4.740 0.001 0.000 0.252 95 N C -1.502 173.719 175.510 -0.482 0.000 1.118 95 N CA -2.102 50.312 53.050 -1.060 0.000 0.945 95 N CB 1.266 38.609 38.487 -1.907 0.000 1.147 95 N HN 0.379 nan 8.380 nan 0.000 0.495 96 P HA -0.059 nan 4.420 nan 0.000 0.230 96 P C 0.041 177.247 177.300 -0.157 0.000 1.158 96 P CA 0.928 63.932 63.100 -0.159 0.000 0.769 96 P CB 0.356 32.005 31.700 -0.085 0.000 0.807 97 K N -0.381 119.885 120.400 -0.222 0.000 2.437 97 K HA 0.125 4.445 4.320 0.001 0.000 0.198 97 K C 0.291 176.797 176.600 -0.156 0.000 1.024 97 K CA 0.066 56.258 56.287 -0.158 0.000 1.148 97 K CB -0.150 32.263 32.500 -0.145 0.000 0.860 97 K HN 0.060 nan 8.250 nan 0.000 0.515 98 T N 4.475 118.914 114.554 -0.192 0.000 2.867 98 T HA 0.065 4.416 4.350 0.001 0.000 0.297 98 T C -1.844 172.846 174.700 -0.016 0.000 0.989 98 T CA -0.766 61.259 62.100 -0.126 0.000 1.159 98 T CB 0.680 69.472 68.868 -0.127 0.000 0.928 98 T HN 0.191 nan 8.240 nan 0.000 0.538 99 P HA 0.357 nan 4.420 nan 0.000 0.284 99 P C -0.609 176.780 177.300 0.148 0.000 1.287 99 P CA -0.925 62.210 63.100 0.059 0.000 0.824 99 P CB 0.890 32.606 31.700 0.028 0.000 1.180 100 K N 0.783 121.228 120.400 0.075 0.000 2.412 100 K HA 0.164 4.484 4.320 0.001 0.000 0.281 100 K C 0.048 176.707 176.600 0.099 0.000 1.027 100 K CA 0.562 56.869 56.287 0.034 0.000 0.989 100 K CB -0.396 32.096 32.500 -0.013 0.000 0.935 100 K HN 0.611 nan 8.250 nan 0.000 0.475 101 Y N -0.866 119.417 120.300 -0.029 0.000 2.655 101 Y HA 0.700 5.251 4.550 0.001 0.000 0.336 101 Y C -1.154 174.729 175.900 -0.028 0.000 1.154 101 Y CA -1.401 56.697 58.100 -0.003 0.000 1.055 101 Y CB 1.415 39.987 38.460 0.187 0.000 1.295 101 Y HN 0.300 nan 8.280 nan 0.000 0.465 102 K N 1.040 121.534 120.400 0.156 0.000 2.532 102 K HA 0.534 4.855 4.320 0.001 0.000 0.265 102 K C -2.104 174.773 176.600 0.460 0.000 0.948 102 K CA -0.583 55.743 56.287 0.065 0.000 0.842 102 K CB 2.051 34.557 32.500 0.009 0.000 1.392 102 K HN 0.739 nan 8.250 nan 0.000 0.436 103 F N 2.400 122.455 119.950 0.174 0.000 2.411 103 F HA 0.517 5.045 4.527 0.001 0.000 0.352 103 F C 0.094 175.934 175.800 0.067 0.000 1.123 103 F CA -1.223 56.861 58.000 0.140 0.000 1.044 103 F CB 1.534 40.571 39.000 0.062 0.000 1.135 103 F HN 0.162 nan 8.300 nan 0.000 0.461 104 V N 1.839 121.892 119.914 0.232 0.000 2.962 104 V HA 0.626 4.746 4.120 0.001 0.000 0.313 104 V C -1.050 175.107 176.094 0.106 0.000 1.099 104 V CA -1.167 61.210 62.300 0.129 0.000 0.971 104 V CB 2.094 33.970 31.823 0.087 0.000 1.028 104 V HN 0.841 nan 8.190 nan 0.000 0.430 105 R N 3.274 123.830 120.500 0.093 0.000 2.295 105 R HA 0.715 5.055 4.340 0.001 0.000 0.324 105 R C -0.226 176.188 176.300 0.190 0.000 0.968 105 R CA -0.643 55.539 56.100 0.136 0.000 0.837 105 R CB 1.197 31.514 30.300 0.028 0.000 1.133 105 R HN 0.973 nan 8.270 nan 0.000 0.450 106 I N -0.039 120.697 120.570 0.276 0.000 2.934 106 I HA 0.388 4.558 4.170 0.001 0.000 0.315 106 I C -0.368 175.884 176.117 0.225 0.000 0.997 106 I CA -1.070 60.327 61.300 0.163 0.000 1.184 106 I CB 1.322 39.345 38.000 0.039 0.000 1.400 106 I HN 0.377 nan 8.210 nan 0.000 0.549 107 Q N 1.745 121.633 119.800 0.147 0.000 2.226 107 Q HA 0.500 4.841 4.340 0.001 0.000 0.256 107 Q C -2.437 173.629 176.000 0.111 0.000 0.962 107 Q CA -1.913 53.986 55.803 0.160 0.000 0.887 107 Q CB 1.260 30.075 28.738 0.127 0.000 1.282 107 Q HN 0.435 nan 8.270 nan 0.000 0.449 108 P HA 0.009 nan 4.420 nan 0.000 0.265 108 P C 0.588 177.888 177.300 0.001 0.000 1.187 108 P CA 1.221 64.321 63.100 0.000 0.000 0.766 108 P CB 0.400 32.033 31.700 -0.113 0.000 0.820 109 G N 1.220 110.008 108.800 -0.021 0.000 2.284 109 G HA2 -0.198 3.763 3.960 0.001 0.000 0.216 109 G HA3 -0.198 3.763 3.960 0.001 0.000 0.216 109 G C 0.100 174.997 174.900 -0.004 0.000 1.009 109 G CA -0.417 44.666 45.100 -0.028 0.000 0.625 109 G HN 0.567 nan 8.290 nan 0.000 0.501 110 Q N 1.373 121.193 119.800 0.033 0.000 2.368 110 Q HA 0.520 4.861 4.340 0.001 0.000 0.237 110 Q C 0.566 176.620 176.000 0.091 0.000 0.987 110 Q CA 0.618 56.460 55.803 0.065 0.000 0.896 110 Q CB 1.010 29.795 28.738 0.078 0.000 1.241 110 Q HN 0.547 nan 8.270 nan 0.000 0.485 111 T N -1.319 113.286 114.554 0.085 0.000 2.952 111 T HA 0.793 5.144 4.350 0.001 0.000 0.286 111 T C -0.487 174.312 174.700 0.165 0.000 1.024 111 T CA -0.718 61.380 62.100 -0.003 0.000 1.029 111 T CB 0.775 69.584 68.868 -0.098 0.000 1.094 111 T HN 0.554 nan 8.240 nan 0.000 0.515 112 F N -2.243 117.621 119.950 -0.144 0.000 2.807 112 F HA 0.727 5.255 4.527 0.001 0.000 0.316 112 F C -1.115 174.503 175.800 -0.303 0.000 1.162 112 F CA -1.297 56.602 58.000 -0.170 0.000 0.910 112 F CB 0.845 39.743 39.000 -0.169 0.000 1.314 112 F HN 0.589 nan 8.300 nan 0.000 0.454 113 S N 0.861 116.365 115.700 -0.326 0.000 2.525 113 S HA 0.795 5.266 4.470 0.001 0.000 0.290 113 S C -0.981 173.283 174.600 -0.560 0.000 1.152 113 S CA -0.740 57.101 58.200 -0.600 0.000 1.072 113 S CB 1.880 64.626 63.200 -0.756 0.000 1.027 113 S HN 0.569 nan 8.310 nan 0.000 0.500 114 V N 3.140 122.746 119.914 -0.513 0.000 2.540 114 V HA 0.406 4.527 4.120 0.001 0.000 0.302 114 V C -0.793 175.197 176.094 -0.173 0.000 1.035 114 V CA -0.750 61.382 62.300 -0.280 0.000 0.873 114 V CB 1.643 33.116 31.823 -0.583 0.000 0.992 114 V HN 0.719 nan 8.190 nan 0.000 0.428 115 L N 5.524 126.856 121.223 0.181 0.000 2.288 115 L HA 0.716 5.057 4.340 0.001 0.000 0.283 115 L C 0.661 177.581 176.870 0.084 0.000 1.072 115 L CA -0.054 54.887 54.840 0.168 0.000 0.862 115 L CB 0.529 42.731 42.059 0.239 0.000 1.245 115 L HN 0.756 nan 8.230 nan 0.000 0.432 116 A N 4.827 127.694 122.820 0.078 0.000 2.491 116 A HA 0.455 4.776 4.320 0.001 0.000 0.261 116 A C -0.095 177.492 177.584 0.005 0.000 1.101 116 A CA -0.130 51.953 52.037 0.077 0.000 0.772 116 A CB -0.446 18.721 19.000 0.278 0.000 1.043 116 A HN 0.811 nan 8.150 nan 0.000 0.501 117 C N 1.301 120.486 119.300 -0.192 0.000 2.779 117 C HA 0.768 5.228 4.460 0.001 0.000 0.314 117 C C -0.980 173.668 174.990 -0.571 0.000 1.231 117 C CA -0.644 58.265 59.018 -0.182 0.000 1.652 117 C CB 1.032 28.734 27.740 -0.064 0.000 2.198 117 C HN 0.785 nan 8.230 nan 0.000 0.483 118 Y N 0.581 120.924 120.300 0.071 0.000 2.373 118 Y HA 0.336 4.887 4.550 0.001 0.000 0.336 118 Y C 0.690 176.619 175.900 0.048 0.000 0.979 118 Y CA -0.523 57.613 58.100 0.060 0.000 1.080 118 Y CB 0.830 39.323 38.460 0.056 0.000 1.190 118 Y HN 0.892 nan 8.280 nan 0.000 0.446 119 N N 2.143 120.920 118.700 0.127 0.000 2.721 119 N HA -0.259 4.482 4.740 0.001 0.000 0.249 119 N C 0.937 176.481 175.510 0.057 0.000 1.072 119 N CA 0.683 53.784 53.050 0.085 0.000 0.710 119 N CB -0.699 37.847 38.487 0.099 0.000 0.993 119 N HN 1.204 nan 8.380 nan 0.000 0.547 120 G N -0.920 107.901 108.800 0.035 0.000 2.159 120 G HA2 -0.316 3.645 3.960 0.001 0.000 0.256 120 G HA3 -0.316 3.645 3.960 0.001 0.000 0.256 120 G C -0.077 174.854 174.900 0.052 0.000 0.977 120 G CA 0.430 45.549 45.100 0.031 0.000 0.652 120 G HN 0.662 nan 8.290 nan 0.000 0.531 121 S N 0.707 116.450 115.700 0.073 0.000 2.454 121 S HA 0.700 5.170 4.470 0.001 0.000 0.306 121 S C -2.632 172.029 174.600 0.102 0.000 1.100 121 S CA -1.402 56.850 58.200 0.087 0.000 1.087 121 S CB 1.845 65.104 63.200 0.099 0.000 1.019 121 S HN 0.040 nan 8.310 nan 0.000 0.480 122 P HA 0.129 nan 4.420 nan 0.000 0.263 122 P C -0.111 177.271 177.300 0.135 0.000 1.195 122 P CA 0.153 63.313 63.100 0.100 0.000 0.762 122 P CB 1.073 32.823 31.700 0.084 0.000 0.799 123 S N 2.445 118.249 115.700 0.174 0.000 2.641 123 S HA 0.446 4.917 4.470 0.001 0.000 0.239 123 S C 0.605 175.319 174.600 0.190 0.000 1.081 123 S CA 0.725 59.057 58.200 0.221 0.000 0.904 123 S CB -0.051 63.381 63.200 0.387 0.000 0.803 123 S HN 0.546 nan 8.310 nan 0.000 0.510 124 G N 0.061 108.977 108.800 0.194 0.000 2.547 124 G HA2 0.511 4.472 3.960 0.001 0.000 0.291 124 G HA3 0.511 4.472 3.960 0.001 0.000 0.291 124 G C -2.125 172.875 174.900 0.167 0.000 1.471 124 G CA -0.069 45.135 45.100 0.174 0.000 0.798 124 G HN 0.564 nan 8.290 nan 0.000 0.504 125 V N 0.789 120.782 119.914 0.132 0.000 2.680 125 V HA 0.930 5.051 4.120 0.001 0.000 0.309 125 V C -1.271 174.870 176.094 0.077 0.000 1.052 125 V CA -0.823 61.522 62.300 0.075 0.000 0.908 125 V CB 1.432 33.309 31.823 0.089 0.000 1.001 125 V HN 1.304 nan 8.190 nan 0.000 0.431 126 Y N 2.856 123.094 120.300 -0.104 0.000 2.597 126 Y HA 0.810 5.361 4.550 0.001 0.000 0.340 126 Y C -0.837 174.905 175.900 -0.263 0.000 1.097 126 Y CA -1.330 56.650 58.100 -0.200 0.000 1.037 126 Y CB 1.602 39.903 38.460 -0.265 0.000 1.305 126 Y HN 0.585 nan 8.280 nan 0.000 0.463 127 Q N 2.056 121.782 119.800 -0.122 0.000 2.271 127 Q HA 0.733 5.073 4.340 0.001 0.000 0.258 127 Q C -0.900 174.920 176.000 -0.300 0.000 0.936 127 Q CA -0.344 55.278 55.803 -0.302 0.000 0.909 127 Q CB 1.326 29.872 28.738 -0.321 0.000 1.253 127 Q HN 1.027 nan 8.270 nan 0.000 0.440 128 C N 0.682 119.671 119.300 -0.518 0.000 3.340 128 C HA 1.058 5.519 4.460 0.001 0.000 0.333 128 C C -0.790 173.805 174.990 -0.659 0.000 1.464 128 C CA -0.701 58.010 59.018 -0.511 0.000 1.337 128 C CB 0.973 28.467 27.740 -0.410 0.000 1.740 128 C HN 0.963 nan 8.230 nan 0.000 0.450 129 A N 0.768 123.311 122.820 -0.461 0.000 2.374 129 A HA 0.790 5.111 4.320 0.001 0.000 0.317 129 A C -0.554 176.913 177.584 -0.195 0.000 1.094 129 A CA -0.426 51.429 52.037 -0.303 0.000 0.765 129 A CB 1.235 20.114 19.000 -0.202 0.000 1.268 129 A HN 1.435 nan 8.150 nan 0.000 0.438 130 M N 3.046 122.638 119.600 -0.014 0.000 2.194 130 M HA 0.265 4.745 4.480 0.001 0.000 0.347 130 M C 0.421 176.697 176.300 -0.039 0.000 1.439 130 M CA 0.104 55.421 55.300 0.030 0.000 1.131 130 M CB -0.036 32.589 32.600 0.042 0.000 1.733 130 M HN 0.643 nan 8.290 nan 0.000 0.467 131 R N 5.301 125.777 120.500 -0.041 0.000 2.827 131 R HA 0.133 4.473 4.340 0.001 0.000 0.269 131 R C -1.756 174.481 176.300 -0.104 0.000 1.048 131 R CA -1.222 54.842 56.100 -0.061 0.000 1.173 131 R CB -0.507 29.777 30.300 -0.027 0.000 1.070 131 R HN 0.486 nan 8.270 nan 0.000 0.498 132 P HA -0.112 nan 4.420 nan 0.000 0.219 132 P C 0.493 177.640 177.300 -0.255 0.000 1.146 132 P CA 1.267 64.272 63.100 -0.158 0.000 0.808 132 P CB 0.127 31.776 31.700 -0.086 0.000 0.779 133 N N -1.830 116.800 118.700 -0.117 0.000 2.314 133 N HA -0.090 4.651 4.740 0.001 0.000 0.200 133 N C 0.124 175.737 175.510 0.172 0.000 1.135 133 N CA -0.117 52.932 53.050 -0.001 0.000 0.835 133 N CB -1.258 37.283 38.487 0.090 0.000 0.989 133 N HN 0.217 nan 8.380 nan 0.000 0.478 134 H N -1.967 117.218 119.070 0.192 0.000 3.395 134 H HA -0.162 4.394 4.556 0.001 0.000 0.222 134 H C -0.088 175.440 175.328 0.333 0.000 1.099 134 H CA 1.371 57.582 56.048 0.271 0.000 1.182 134 H CB -2.461 27.515 29.762 0.357 0.000 1.188 134 H HN 0.645 nan 8.280 nan 0.000 0.317 135 T N -1.167 113.579 114.554 0.321 0.000 2.884 135 T HA 0.705 5.056 4.350 0.001 0.000 0.277 135 T C 0.700 175.473 174.700 0.122 0.000 0.976 135 T CA -0.585 61.651 62.100 0.226 0.000 0.956 135 T CB 2.840 71.786 68.868 0.130 0.000 1.113 135 T HN 0.343 nan 8.240 nan 0.000 0.554 136 I N -0.517 120.116 120.570 0.105 0.000 2.619 136 I HA 0.530 4.701 4.170 0.001 0.000 0.292 136 I C -1.221 174.956 176.117 0.100 0.000 1.100 136 I CA -1.178 60.151 61.300 0.047 0.000 1.043 136 I CB 2.022 40.009 38.000 -0.022 0.000 1.239 136 I HN 0.660 nan 8.210 nan 0.000 0.420 137 K N 5.462 125.885 120.400 0.040 0.000 2.205 137 K HA 0.707 5.027 4.320 0.001 0.000 0.279 137 K C -0.313 176.341 176.600 0.090 0.000 1.027 137 K CA -0.443 55.879 56.287 0.058 0.000 0.932 137 K CB 1.492 33.983 32.500 -0.015 0.000 1.032 137 K HN 0.883 nan 8.250 nan 0.000 0.466 138 G N 1.032 109.948 108.800 0.193 0.000 2.348 138 G HA2 -0.067 3.894 3.960 0.001 0.000 0.196 138 G HA3 -0.067 3.894 3.960 0.001 0.000 0.196 138 G C 0.137 175.187 174.900 0.250 0.000 2.862 138 G CA -0.795 44.386 45.100 0.135 0.000 0.802 138 G HN 0.427 nan 8.290 nan 0.000 0.500 139 S N 0.787 116.647 115.700 0.267 0.000 2.488 139 S HA -0.107 4.364 4.470 0.001 0.000 0.246 139 S C 1.657 176.113 174.600 -0.239 0.000 0.992 139 S CA 1.243 59.455 58.200 0.020 0.000 0.963 139 S CB -0.265 62.827 63.200 -0.179 0.000 0.754 139 S HN 0.540 nan 8.310 nan 0.000 0.519 140 F N 0.444 120.295 119.950 -0.166 0.000 2.811 140 F HA 0.286 4.813 4.527 0.001 0.000 0.301 140 F C 1.419 177.176 175.800 -0.072 0.000 1.151 140 F CA -0.111 57.828 58.000 -0.102 0.000 1.412 140 F CB -0.512 38.368 39.000 -0.199 0.000 1.113 140 F HN 0.156 nan 8.300 nan 0.000 0.579 141 L N -0.504 120.580 121.223 -0.231 0.000 2.558 141 L HA 0.056 4.397 4.340 0.001 0.000 0.225 141 L C 0.515 177.198 176.870 -0.312 0.000 1.128 141 L CA 0.035 54.581 54.840 -0.491 0.000 0.868 141 L CB -0.374 41.028 42.059 -1.094 0.000 1.006 141 L HN -0.023 nan 8.230 nan 0.000 0.454 142 N N 1.094 119.708 118.700 -0.142 0.000 2.468 142 N HA 0.080 4.821 4.740 0.001 0.000 0.265 142 N C 1.159 176.823 175.510 0.258 0.000 1.199 142 N CA 1.124 54.231 53.050 0.096 0.000 0.928 142 N CB 1.151 39.682 38.487 0.074 0.000 1.059 142 N HN 0.278 nan 8.380 nan 0.000 0.467 143 G N 1.274 110.242 108.800 0.280 0.000 2.184 143 G HA2 -0.324 3.637 3.960 0.001 0.000 0.264 143 G HA3 -0.324 3.637 3.960 0.001 0.000 0.264 143 G C 0.500 175.524 174.900 0.208 0.000 0.975 143 G CA 0.673 45.985 45.100 0.353 0.000 0.642 143 G HN 0.672 nan 8.290 nan 0.000 0.536 144 S N -1.049 114.665 115.700 0.024 0.000 2.561 144 S HA 0.444 4.915 4.470 0.001 0.000 0.245 144 S C 0.873 175.495 174.600 0.036 0.000 1.001 144 S CA 0.137 58.185 58.200 -0.253 0.000 1.002 144 S CB -0.213 62.768 63.200 -0.365 0.000 0.805 144 S HN 0.693 nan 8.310 nan 0.000 0.458 145 C N 2.215 121.599 119.300 0.140 0.000 2.465 145 C HA 0.441 4.902 4.460 0.001 0.000 0.402 145 C C 1.923 176.874 174.990 -0.065 0.000 1.448 145 C CA 1.300 60.357 59.018 0.065 0.000 1.589 145 C CB -0.963 26.793 27.740 0.026 0.000 2.535 145 C HN 1.074 nan 8.230 nan 0.000 0.600 146 G N 3.324 112.041 108.800 -0.138 0.000 2.217 146 G HA2 -0.214 3.746 3.960 0.001 0.000 0.246 146 G HA3 -0.214 3.746 3.960 0.001 0.000 0.246 146 G C 0.252 175.105 174.900 -0.079 0.000 0.990 146 G CA 0.218 45.213 45.100 -0.175 0.000 0.627 146 G HN 0.778 nan 8.290 nan 0.000 0.522 147 S N 0.175 115.873 115.700 -0.002 0.000 2.572 147 S HA 0.520 4.991 4.470 0.001 0.000 0.279 147 S C 0.669 175.338 174.600 0.115 0.000 1.341 147 S CA 0.204 58.428 58.200 0.040 0.000 1.043 147 S CB 1.805 65.025 63.200 0.033 0.000 0.887 147 S HN 1.599 nan 8.310 nan 0.000 0.516 148 V N 0.136 120.150 119.914 0.165 0.000 3.019 148 V HA 1.023 5.143 4.120 0.001 0.000 0.317 148 V C 0.323 176.692 176.094 0.459 0.000 1.094 148 V CA -0.870 61.588 62.300 0.265 0.000 1.000 148 V CB 1.457 33.404 31.823 0.206 0.000 1.060 148 V HN 0.839 nan 8.190 nan 0.000 0.443 149 G N 1.538 110.637 108.800 0.499 0.000 2.420 149 G HA2 0.850 4.811 3.960 0.001 0.000 0.331 149 G HA3 0.850 4.811 3.960 0.001 0.000 0.331 149 G C -1.227 173.932 174.900 0.431 0.000 1.168 149 G CA -0.601 44.787 45.100 0.480 0.000 0.936 149 G HN 1.541 nan 8.290 nan 0.000 0.479 150 F N -0.875 119.187 119.950 0.187 0.000 2.817 150 F HA 0.644 5.172 4.527 0.001 0.000 0.317 150 F C -1.150 174.658 175.800 0.013 0.000 1.168 150 F CA -1.549 56.447 58.000 -0.006 0.000 0.911 150 F CB 1.371 40.252 39.000 -0.197 0.000 1.337 150 F HN 0.366 nan 8.300 nan 0.000 0.464 151 N N 0.639 119.287 118.700 -0.088 0.000 2.357 151 N HA 0.677 5.418 4.740 0.001 0.000 0.284 151 N C -1.803 173.312 175.510 -0.659 0.000 1.236 151 N CA -0.520 52.253 53.050 -0.463 0.000 0.774 151 N CB 3.042 41.403 38.487 -0.210 0.000 1.534 151 N HN 0.641 nan 8.380 nan 0.000 0.478 152 I N 0.657 120.374 120.570 -1.421 0.000 2.466 152 I HA 0.192 4.362 4.170 0.001 0.000 0.289 152 I C -0.948 174.863 176.117 -0.509 0.000 1.026 152 I CA -0.615 60.255 61.300 -0.717 0.000 1.078 152 I CB 2.133 39.856 38.000 -0.462 0.000 1.249 152 I HN 0.385 nan 8.210 nan 0.000 0.429 153 D N 5.434 125.689 120.400 -0.242 0.000 2.441 153 D HA 0.428 5.069 4.640 0.001 0.000 0.231 153 D C -0.165 176.127 176.300 -0.012 0.000 1.073 153 D CA 0.224 54.135 54.000 -0.148 0.000 0.850 153 D CB 0.631 41.388 40.800 -0.072 0.000 1.062 153 D HN 0.401 nan 8.370 nan 0.000 0.524 154 Y N 2.183 122.497 120.300 0.023 0.000 2.836 154 Y HA -0.426 4.124 4.550 0.001 0.000 0.470 154 Y C 1.621 177.521 175.900 0.001 0.000 1.158 154 Y CA 1.790 59.904 58.100 0.023 0.000 2.671 154 Y CB -1.183 37.285 38.460 0.014 0.000 1.183 154 Y HN 0.647 nan 8.280 nan 0.000 0.621 155 D N -0.468 120.048 120.400 0.193 0.000 2.433 155 D HA 0.168 4.808 4.640 0.001 0.000 0.211 155 D C 0.171 176.486 176.300 0.025 0.000 1.114 155 D CA 0.671 54.718 54.000 0.079 0.000 0.837 155 D CB -0.394 40.443 40.800 0.061 0.000 0.984 155 D HN 0.331 nan 8.370 nan 0.000 0.505 156 C N 1.740 121.053 119.300 0.021 0.000 2.285 156 C HA 0.549 5.010 4.460 0.001 0.000 0.335 156 C C 0.093 175.026 174.990 -0.094 0.000 1.267 156 C CA -0.394 58.609 59.018 -0.024 0.000 1.762 156 C CB -0.012 27.721 27.740 -0.012 0.000 2.365 156 C HN 0.093 nan 8.230 nan 0.000 0.527 157 V N 7.097 126.936 119.914 -0.126 0.000 2.406 157 V HA 0.290 4.410 4.120 0.001 0.000 0.272 157 V C 0.491 176.413 176.094 -0.287 0.000 1.043 157 V CA 0.212 62.327 62.300 -0.309 0.000 0.915 157 V CB 1.450 32.919 31.823 -0.589 0.000 0.988 157 V HN 0.963 nan 8.190 nan 0.000 0.466 158 S N 5.814 121.371 115.700 -0.238 0.000 2.434 158 S HA 0.535 5.006 4.470 0.001 0.000 0.318 158 S C -0.395 174.170 174.600 -0.057 0.000 1.062 158 S CA -0.336 57.818 58.200 -0.077 0.000 1.116 158 S CB -0.099 63.069 63.200 -0.054 0.000 0.977 158 S HN 0.449 nan 8.310 nan 0.000 0.480 159 F N 1.979 122.053 119.950 0.206 0.000 2.456 159 F HA 0.205 4.733 4.527 0.001 0.000 0.358 159 F C 1.558 177.386 175.800 0.046 0.000 1.095 159 F CA -0.769 57.315 58.000 0.140 0.000 1.216 159 F CB 0.471 39.524 39.000 0.089 0.000 1.125 159 F HN 0.707 nan 8.300 nan 0.000 0.549 160 C N 1.737 121.132 119.300 0.159 0.000 3.724 160 C HA 0.454 4.915 4.460 0.001 0.000 0.327 160 C C -0.513 174.513 174.990 0.060 0.000 1.490 160 C CA -0.738 58.303 59.018 0.038 0.000 1.825 160 C CB -1.248 26.430 27.740 -0.103 0.000 2.613 160 C HN 0.727 nan 8.230 nan 0.000 0.692 161 Y N 0.723 120.952 120.300 -0.118 0.000 2.558 161 Y HA 0.662 5.212 4.550 0.001 0.000 0.333 161 Y C -1.332 174.574 175.900 0.010 0.000 1.125 161 Y CA -1.069 56.986 58.100 -0.074 0.000 1.039 161 Y CB 1.497 39.748 38.460 -0.349 0.000 1.331 161 Y HN 0.247 nan 8.280 nan 0.000 0.456 162 M N 5.561 124.770 119.600 -0.651 0.000 2.263 162 M HA 0.322 4.803 4.480 0.001 0.000 0.295 162 M C -1.861 174.023 176.300 -0.694 0.000 1.028 162 M CA -0.793 54.226 55.300 -0.469 0.000 0.921 162 M CB 1.099 33.521 32.600 -0.296 0.000 1.601 162 M HN 0.958 nan 8.290 nan 0.000 0.440 163 H N 3.119 121.942 119.070 -0.412 0.000 2.764 163 H HA 0.270 4.827 4.556 0.001 0.000 0.341 163 H C -0.287 175.005 175.328 -0.060 0.000 1.072 163 H CA 1.145 57.133 56.048 -0.100 0.000 1.444 163 H CB 0.610 30.481 29.762 0.182 0.000 1.458 163 H HN 0.709 nan 8.280 nan 0.000 0.572 164 H N 3.061 121.808 119.070 -0.539 0.000 2.348 164 H HA 0.175 4.732 4.556 0.001 0.000 0.233 164 H C -0.096 175.155 175.328 -0.129 0.000 0.889 164 H CA 0.028 55.949 56.048 -0.213 0.000 1.034 164 H CB 0.770 30.517 29.762 -0.024 0.000 1.393 164 H HN 0.424 nan 8.280 nan 0.000 0.422 165 M N 1.316 120.878 119.600 -0.064 0.000 2.518 165 M HA 0.304 4.785 4.480 0.001 0.000 0.300 165 M C -0.962 175.447 176.300 0.181 0.000 1.175 165 M CA -0.800 54.538 55.300 0.063 0.000 0.890 165 M CB 2.452 35.138 32.600 0.144 0.000 1.710 165 M HN -0.046 nan 8.290 nan 0.000 0.453 166 E N 1.787 122.109 120.200 0.204 0.000 2.115 166 E HA 0.440 4.791 4.350 0.001 0.000 0.282 166 E C -1.163 175.471 176.600 0.057 0.000 0.987 166 E CA -0.448 56.119 56.400 0.278 0.000 0.797 166 E CB 0.901 30.767 29.700 0.277 0.000 1.086 166 E HN 0.433 nan 8.360 nan 0.000 0.397 167 L N 6.836 128.017 121.223 -0.069 0.000 2.342 167 L HA 0.285 4.625 4.340 0.001 0.000 0.285 167 L C -2.291 174.532 176.870 -0.077 0.000 1.095 167 L CA -1.800 52.964 54.840 -0.127 0.000 0.843 167 L CB 0.424 42.337 42.059 -0.243 0.000 1.201 167 L HN 0.358 nan 8.230 nan 0.000 0.445 168 P HA 0.064 nan 4.420 nan 0.000 0.256 168 P C -0.166 177.123 177.300 -0.018 0.000 1.189 168 P CA 0.699 63.791 63.100 -0.014 0.000 0.808 168 P CB 0.111 31.811 31.700 0.000 0.000 0.793 169 T N 0.033 114.572 114.554 -0.026 0.000 5.253 169 T HA 0.160 4.511 4.350 0.001 0.000 0.266 169 T C 0.412 175.084 174.700 -0.048 0.000 2.216 169 T CA -0.249 61.838 62.100 -0.021 0.000 3.803 169 T CB -2.156 66.710 68.868 -0.003 0.000 0.191 169 T HN 0.868 nan 8.240 nan 0.000 1.140 170 G N 0.748 109.501 108.800 -0.077 0.000 2.660 170 G HA2 0.321 4.282 3.960 0.001 0.000 0.215 170 G HA3 0.321 4.282 3.960 0.001 0.000 0.215 170 G C 0.622 175.355 174.900 -0.279 0.000 1.345 170 G CA 0.930 45.951 45.100 -0.132 0.000 0.877 170 G HN 2.495 nan 8.290 nan 0.000 0.549 171 V N -4.201 115.490 119.914 -0.372 0.000 3.901 171 V HA 0.005 4.126 4.120 0.001 0.000 0.546 171 V C 0.151 175.803 176.094 -0.737 0.000 0.886 171 V CA 1.877 63.888 62.300 -0.481 0.000 2.133 171 V CB -1.017 30.714 31.823 -0.153 0.000 2.462 171 V HN 2.218 nan 8.190 nan 0.000 0.525 172 H N 2.073 121.214 119.070 0.119 0.000 2.670 172 H HA 0.963 5.519 4.556 0.001 0.000 0.361 172 H C 0.375 175.853 175.328 0.250 0.000 1.169 172 H CA -0.044 56.157 56.048 0.254 0.000 1.198 172 H CB 1.812 31.844 29.762 0.451 0.000 1.700 172 H HN 1.357 nan 8.280 nan 0.000 0.542 173 A N 0.642 123.682 122.820 0.367 0.000 2.413 173 A HA 0.864 5.185 4.320 0.001 0.000 0.307 173 A C -0.069 177.848 177.584 0.554 0.000 1.087 173 A CA -0.001 52.259 52.037 0.373 0.000 0.750 173 A CB 1.445 20.427 19.000 -0.030 0.000 1.296 173 A HN 0.902 nan 8.150 nan 0.000 0.423 174 G N -1.133 107.996 108.800 0.548 0.000 2.634 174 G HA2 0.636 4.597 3.960 0.001 0.000 0.309 174 G HA3 0.636 4.597 3.960 0.001 0.000 0.309 174 G C -0.748 173.926 174.900 -0.376 0.000 1.299 174 G CA 0.440 45.493 45.100 -0.078 0.000 0.798 174 G HN 1.121 nan 8.290 nan 0.000 0.490 175 T N -0.850 113.324 114.554 -0.633 0.000 2.858 175 T HA 0.580 4.930 4.350 0.001 0.000 0.285 175 T C -0.998 173.553 174.700 -0.248 0.000 1.052 175 T CA 0.016 61.775 62.100 -0.569 0.000 1.009 175 T CB 1.577 69.903 68.868 -0.904 0.000 1.241 175 T HN 0.794 nan 8.240 nan 0.000 0.542 176 D N 0.867 121.045 120.400 -0.370 0.000 2.466 176 D HA 0.218 4.859 4.640 0.001 0.000 0.262 176 D C 1.036 177.140 176.300 -0.326 0.000 1.177 176 D CA -0.704 53.163 54.000 -0.222 0.000 1.035 176 D CB 0.180 40.799 40.800 -0.302 0.000 1.105 176 D HN 0.261 nan 8.370 nan 0.000 0.551 177 L N -0.446 120.519 121.223 -0.430 0.000 2.645 177 L HA 0.090 4.431 4.340 0.001 0.000 0.235 177 L C 1.256 177.752 176.870 -0.624 0.000 1.150 177 L CA 0.931 55.293 54.840 -0.797 0.000 0.911 177 L CB -1.300 39.737 42.059 -1.704 0.000 1.077 177 L HN 0.624 nan 8.230 nan 0.000 0.438 178 E N -0.465 119.544 120.200 -0.318 0.000 2.498 178 E HA 0.188 4.538 4.350 0.001 0.000 0.203 178 E C 1.379 177.888 176.600 -0.150 0.000 1.013 178 E CA 0.651 56.964 56.400 -0.145 0.000 0.927 178 E CB 0.370 30.018 29.700 -0.088 0.000 1.012 178 E HN 0.338 nan 8.360 nan 0.000 0.482 179 G N 1.190 109.854 108.800 -0.226 0.000 2.157 179 G HA2 -0.302 3.659 3.960 0.001 0.000 0.248 179 G HA3 -0.302 3.659 3.960 0.001 0.000 0.248 179 G C 0.031 174.770 174.900 -0.269 0.000 0.979 179 G CA 0.367 45.332 45.100 -0.224 0.000 0.650 179 G HN 0.166 nan 8.290 nan 0.000 0.529 180 K N 0.209 120.440 120.400 -0.283 0.000 2.248 180 K HA 0.611 4.932 4.320 0.001 0.000 0.281 180 K C 0.343 176.732 176.600 -0.351 0.000 1.054 180 K CA -0.677 55.461 56.287 -0.247 0.000 0.903 180 K CB 0.296 32.667 32.500 -0.215 0.000 1.077 180 K HN 0.106 nan 8.250 nan 0.000 0.474 181 F N 2.314 122.107 119.950 -0.262 0.000 2.595 181 F HA -0.011 4.516 4.527 0.001 0.000 0.359 181 F C 0.365 176.052 175.800 -0.188 0.000 1.147 181 F CA 0.599 58.491 58.000 -0.179 0.000 1.341 181 F CB 0.329 39.291 39.000 -0.065 0.000 1.104 181 F HN 0.413 nan 8.300 nan 0.000 0.603 182 Y N 1.652 122.091 120.300 0.231 0.000 2.327 182 Y HA 0.499 5.050 4.550 0.001 0.000 0.336 182 Y C 0.709 176.703 175.900 0.157 0.000 1.035 182 Y CA 0.094 58.280 58.100 0.143 0.000 1.165 182 Y CB 0.944 39.588 38.460 0.306 0.000 1.181 182 Y HN 0.838 nan 8.280 nan 0.000 0.494 183 G N 4.178 112.838 108.800 -0.233 0.000 2.710 183 G HA2 -0.159 3.802 3.960 0.001 0.000 0.668 183 G HA3 -0.159 3.802 3.960 0.001 0.000 0.668 183 G C -2.553 172.121 174.900 -0.375 0.000 1.320 183 G CA -0.878 44.042 45.100 -0.301 0.000 0.860 183 G HN 0.526 nan 8.290 nan 0.000 0.538 184 P HA 0.356 nan 4.420 nan 0.000 0.244 184 P C -0.342 176.589 177.300 -0.615 0.000 1.632 184 P CA -0.012 62.765 63.100 -0.539 0.000 0.944 184 P CB -0.466 30.963 31.700 -0.451 0.000 1.569 185 F N 0.644 120.498 119.950 -0.159 0.000 2.403 185 F HA 0.436 4.964 4.527 0.001 0.000 0.326 185 F C 1.063 176.371 175.800 -0.820 0.000 1.081 185 F CA -1.165 56.614 58.000 -0.370 0.000 1.041 185 F CB 1.076 39.919 39.000 -0.261 0.000 1.234 185 F HN -0.201 nan 8.300 nan 0.000 0.503 186 V N -1.969 117.634 119.914 -0.518 0.000 3.040 186 V HA 0.471 4.592 4.120 0.001 0.000 0.312 186 V C -0.301 175.519 176.094 -0.456 0.000 1.115 186 V CA -0.978 60.963 62.300 -0.597 0.000 0.998 186 V CB 1.877 33.573 31.823 -0.212 0.000 1.042 186 V HN 0.642 nan 8.190 nan 0.000 0.433 187 D N 1.877 122.147 120.400 -0.217 0.000 2.801 187 D HA 0.099 4.739 4.640 0.001 0.000 0.249 187 D C 0.305 176.720 176.300 0.193 0.000 1.273 187 D CA 0.691 54.790 54.000 0.165 0.000 0.953 187 D CB -0.458 40.468 40.800 0.211 0.000 1.134 187 D HN 0.692 nan 8.370 nan 0.000 0.449 188 R N 0.126 120.663 120.500 0.061 0.000 2.584 188 R HA 0.135 4.475 4.340 0.001 0.000 0.276 188 R C -0.750 175.552 176.300 0.004 0.000 1.046 188 R CA -0.664 55.465 56.100 0.047 0.000 0.906 188 R CB 0.909 31.235 30.300 0.042 0.000 1.215 188 R HN -0.218 nan 8.270 nan 0.000 0.449 189 Q N 3.002 122.797 119.800 -0.008 0.000 3.159 189 Q HA 0.102 4.443 4.340 0.001 0.000 0.280 189 Q C -0.610 175.388 176.000 -0.004 0.000 1.403 189 Q CA 0.399 56.194 55.803 -0.014 0.000 0.957 189 Q CB 0.388 29.113 28.738 -0.022 0.000 1.729 189 Q HN 0.687 nan 8.270 nan 0.000 0.551 190 T N -3.518 111.037 114.554 0.002 0.000 2.901 190 T HA 0.745 5.095 4.350 0.001 0.000 0.293 190 T C -0.251 174.459 174.700 0.017 0.000 1.084 190 T CA -0.960 61.144 62.100 0.007 0.000 1.008 190 T CB 1.748 70.621 68.868 0.007 0.000 1.170 190 T HN 0.257 nan 8.240 nan 0.000 0.509 191 A N 1.470 124.301 122.820 0.019 0.000 2.492 191 A HA 0.486 4.807 4.320 0.001 0.000 0.254 191 A C 0.088 177.701 177.584 0.049 0.000 1.091 191 A CA -0.231 51.823 52.037 0.029 0.000 0.768 191 A CB -0.322 18.692 19.000 0.023 0.000 1.028 191 A HN 0.773 nan 8.150 nan 0.000 0.498 192 Q N 1.374 121.225 119.800 0.084 0.000 2.303 192 Q HA 0.510 4.850 4.340 0.001 0.000 0.267 192 Q C -0.349 175.772 176.000 0.202 0.000 1.011 192 Q CA -0.478 55.414 55.803 0.149 0.000 0.740 192 Q CB 2.061 30.950 28.738 0.252 0.000 1.250 192 Q HN 0.947 nan 8.270 nan 0.000 0.458 193 A N 1.973 124.877 122.820 0.140 0.000 2.492 193 A HA 0.517 4.838 4.320 0.001 0.000 0.254 193 A C 0.085 177.805 177.584 0.227 0.000 1.091 193 A CA -0.010 52.109 52.037 0.138 0.000 0.768 193 A CB 0.193 19.236 19.000 0.071 0.000 1.028 193 A HN 0.728 nan 8.150 nan 0.000 0.498 194 A N 3.411 126.389 122.820 0.263 0.000 2.354 194 A HA 0.572 4.893 4.320 0.001 0.000 0.281 194 A C 1.045 178.735 177.584 0.176 0.000 1.174 194 A CA 0.155 52.400 52.037 0.348 0.000 0.828 194 A CB -0.251 18.915 19.000 0.277 0.000 1.099 194 A HN 1.719 nan 8.150 nan 0.000 0.516 195 G N 1.786 110.667 108.800 0.136 0.000 2.771 195 G HA2 0.339 4.300 3.960 0.001 0.000 0.242 195 G HA3 0.339 4.300 3.960 0.001 0.000 0.242 195 G C 0.400 175.343 174.900 0.072 0.000 1.233 195 G CA 0.127 45.273 45.100 0.077 0.000 0.858 195 G HN 0.776 nan 8.290 nan 0.000 0.591 196 T N 0.531 115.113 114.554 0.046 0.000 2.946 196 T HA 0.189 4.540 4.350 0.001 0.000 0.311 196 T C 0.158 174.876 174.700 0.030 0.000 1.063 196 T CA 0.447 62.568 62.100 0.035 0.000 1.139 196 T CB 0.960 69.843 68.868 0.025 0.000 0.994 196 T HN 0.551 nan 8.240 nan 0.000 0.547 197 D N 0.648 121.059 120.400 0.019 0.000 2.272 197 D HA 0.594 5.235 4.640 0.001 0.000 0.247 197 D C -0.050 176.241 176.300 -0.014 0.000 0.990 197 D CA -0.339 53.661 54.000 0.001 0.000 0.931 197 D CB 1.259 42.056 40.800 -0.005 0.000 1.195 197 D HN 0.617 nan 8.370 nan 0.000 0.477 198 T N -1.748 112.783 114.554 -0.039 0.000 2.887 198 T HA 0.573 4.924 4.350 0.001 0.000 0.292 198 T C -0.193 174.425 174.700 -0.136 0.000 1.087 198 T CA -0.849 61.217 62.100 -0.056 0.000 1.009 198 T CB 1.156 70.009 68.868 -0.025 0.000 1.203 198 T HN 0.185 nan 8.240 nan 0.000 0.518 199 T N 1.499 115.902 114.554 -0.252 0.000 2.889 199 T HA 0.420 4.771 4.350 0.001 0.000 0.291 199 T C 0.409 174.879 174.700 -0.383 0.000 0.995 199 T CA -0.479 61.351 62.100 -0.450 0.000 1.092 199 T CB 0.044 68.322 68.868 -0.983 0.000 0.954 199 T HN 0.495 nan 8.240 nan 0.000 0.506 200 I N 4.020 124.424 120.570 -0.277 0.000 2.278 200 I HA 0.041 4.212 4.170 0.001 0.000 0.300 200 I C 1.777 177.825 176.117 -0.116 0.000 1.174 200 I CA -0.231 60.971 61.300 -0.162 0.000 1.347 200 I CB -0.164 37.762 38.000 -0.123 0.000 1.473 200 I HN 0.754 nan 8.210 nan 0.000 0.595 201 T N 4.354 118.890 114.554 -0.029 0.000 2.649 201 T HA -0.263 4.088 4.350 0.001 0.000 0.268 201 T C 1.865 176.627 174.700 0.103 0.000 1.036 201 T CA 1.600 63.814 62.100 0.191 0.000 1.157 201 T CB -0.153 68.932 68.868 0.362 0.000 0.861 201 T HN 0.505 nan 8.240 nan 0.000 0.445 202 L N 1.893 123.101 121.223 -0.025 0.000 2.043 202 L HA -0.118 4.223 4.340 0.001 0.000 0.212 202 L C 1.881 178.773 176.870 0.037 0.000 1.075 202 L CA 1.808 56.618 54.840 -0.050 0.000 0.752 202 L CB -0.895 41.028 42.059 -0.228 0.000 0.891 202 L HN 0.124 nan 8.230 nan 0.000 0.432 203 N N -0.850 117.868 118.700 0.030 0.000 2.188 203 N HA -0.109 4.632 4.740 0.001 0.000 0.184 203 N C 1.893 177.492 175.510 0.148 0.000 1.018 203 N CA 1.541 54.646 53.050 0.091 0.000 0.858 203 N CB -0.530 37.983 38.487 0.043 0.000 0.989 203 N HN 0.268 nan 8.380 nan 0.000 0.426 204 V N 1.500 121.482 119.914 0.113 0.000 2.343 204 V HA -0.172 3.949 4.120 0.001 0.000 0.247 204 V C 2.292 178.512 176.094 0.209 0.000 1.051 204 V CA 1.224 63.627 62.300 0.171 0.000 1.036 204 V CB -0.542 31.409 31.823 0.213 0.000 0.654 204 V HN 0.244 nan 8.190 nan 0.000 0.451 205 L N 0.000 121.318 121.223 0.157 0.000 2.083 205 L HA -0.146 4.194 4.340 0.001 0.000 0.209 205 L C 2.728 179.736 176.870 0.230 0.000 1.083 205 L CA 1.505 56.419 54.840 0.123 0.000 0.752 205 L CB -0.797 41.325 42.059 0.106 0.000 0.899 205 L HN 0.359 nan 8.230 nan 0.000 0.433 206 A N -0.646 122.318 122.820 0.241 0.000 1.902 206 A HA -0.276 4.044 4.320 0.001 0.000 0.217 206 A C 2.011 179.715 177.584 0.201 0.000 1.181 206 A CA 1.594 53.782 52.037 0.251 0.000 0.623 206 A CB -1.017 18.106 19.000 0.204 0.000 0.818 206 A HN 0.629 nan 8.150 nan 0.000 0.443 207 W N 0.647 121.927 121.300 -0.035 0.000 2.381 207 W HA -0.105 4.555 4.660 0.001 0.000 0.301 207 W C 1.711 178.061 176.519 -0.282 0.000 1.205 207 W CA 1.726 58.949 57.345 -0.204 0.000 1.285 207 W CB -0.296 29.099 29.460 -0.109 0.000 1.133 207 W HN 0.249 nan 8.180 nan 0.000 0.521 208 L N -0.668 120.453 121.223 -0.169 0.000 2.083 208 L HA -0.263 4.078 4.340 0.001 0.000 0.209 208 L C 2.265 178.931 176.870 -0.339 0.000 1.083 208 L CA 1.266 55.809 54.840 -0.495 0.000 0.752 208 L CB -1.107 40.645 42.059 -0.512 0.000 0.899 208 L HN -0.010 nan 8.230 nan 0.000 0.433 209 Y N -0.051 120.147 120.300 -0.170 0.000 2.224 209 Y HA -0.221 4.329 4.550 0.001 0.000 0.289 209 Y C 2.620 178.378 175.900 -0.237 0.000 1.146 209 Y CA 1.133 59.150 58.100 -0.139 0.000 1.182 209 Y CB -0.597 37.809 38.460 -0.090 0.000 0.983 209 Y HN 0.126 nan 8.280 nan 0.000 0.524 210 A N 0.062 122.734 122.820 -0.246 0.000 1.883 210 A HA -0.196 4.125 4.320 0.001 0.000 0.217 210 A C 2.480 179.733 177.584 -0.551 0.000 1.186 210 A CA 2.036 53.756 52.037 -0.528 0.000 0.624 210 A CB -1.358 16.968 19.000 -1.124 0.000 0.822 210 A HN 0.407 nan 8.150 nan 0.000 0.444 211 A N -0.665 121.772 122.820 -0.639 0.000 1.908 211 A HA -0.053 4.268 4.320 0.001 0.000 0.218 211 A C 2.258 179.709 177.584 -0.221 0.000 1.181 211 A CA 2.005 53.765 52.037 -0.462 0.000 0.627 211 A CB -0.979 17.747 19.000 -0.456 0.000 0.818 211 A HN 0.428 nan 8.150 nan 0.000 0.445 212 V N 0.931 120.754 119.914 -0.151 0.000 2.307 212 V HA -0.211 3.910 4.120 0.001 0.000 0.245 212 V C 2.452 178.478 176.094 -0.114 0.000 1.045 212 V CA 1.666 63.882 62.300 -0.140 0.000 1.024 212 V CB -0.735 31.015 31.823 -0.122 0.000 0.651 212 V HN 0.763 nan 8.190 nan 0.000 0.449 213 I N 0.488 121.002 120.570 -0.094 0.000 2.700 213 I HA -0.155 4.016 4.170 0.001 0.000 0.261 213 I C 1.509 177.576 176.117 -0.084 0.000 1.219 213 I CA 1.784 63.041 61.300 -0.071 0.000 1.463 213 I CB -0.986 36.985 38.000 -0.049 0.000 1.092 213 I HN 0.352 nan 8.210 nan 0.000 0.452 214 N N 1.684 120.309 118.700 -0.124 0.000 2.322 214 N HA 0.120 4.860 4.740 0.001 0.000 0.194 214 N C 1.305 176.766 175.510 -0.082 0.000 1.126 214 N CA 0.918 53.909 53.050 -0.099 0.000 0.845 214 N CB 0.511 38.919 38.487 -0.131 0.000 0.976 214 N HN 0.636 nan 8.380 nan 0.000 0.475 215 G N 0.658 109.403 108.800 -0.092 0.000 2.141 215 G HA2 -0.196 3.765 3.960 0.001 0.000 0.231 215 G HA3 -0.196 3.765 3.960 0.001 0.000 0.231 215 G C -0.295 174.555 174.900 -0.083 0.000 0.984 215 G CA -0.246 44.806 45.100 -0.080 0.000 0.660 215 G HN 0.263 nan 8.290 nan 0.000 0.525 216 D N -0.393 119.945 120.400 -0.104 0.000 2.253 216 D HA 0.701 5.342 4.640 0.001 0.000 0.249 216 D C 1.224 177.352 176.300 -0.285 0.000 1.049 216 D CA -0.208 53.749 54.000 -0.072 0.000 0.929 216 D CB 1.096 41.899 40.800 0.005 0.000 1.176 216 D HN 0.337 nan 8.370 nan 0.000 0.437 217 R N 2.080 122.317 120.500 -0.439 0.000 2.289 217 R HA -0.016 4.324 4.340 0.001 0.000 0.176 217 R C 1.275 177.117 176.300 -0.762 0.000 0.625 217 R CA -0.242 55.382 56.100 -0.793 0.000 0.896 217 R CB -0.546 29.506 30.300 -0.413 0.000 1.430 217 R HN 0.600 nan 8.270 nan 0.000 0.473 218 W N 1.515 122.535 121.300 -0.467 0.000 2.421 218 W HA -0.115 4.546 4.660 0.002 0.000 0.270 218 W C 0.531 176.916 176.519 -0.223 0.000 1.233 218 W CA 0.690 57.880 57.345 -0.258 0.000 1.226 218 W CB -0.715 28.687 29.460 -0.096 0.000 1.121 218 W HN 0.142 nan 8.180 nan 0.000 0.579 219 F N 0.573 119.985 119.950 -0.896 0.000 2.710 219 F HA 0.364 4.891 4.527 0.001 0.000 0.298 219 F C 1.097 176.666 175.800 -0.385 0.000 1.137 219 F CA -0.845 56.617 58.000 -0.898 0.000 1.444 219 F CB -1.427 36.787 39.000 -1.311 0.000 1.111 219 F HN -0.334 nan 8.300 nan 0.000 0.580 220 L N 2.176 123.073 121.223 -0.544 0.000 2.472 220 L HA 0.190 4.531 4.340 0.001 0.000 0.260 220 L C -0.138 176.651 176.870 -0.134 0.000 1.209 220 L CA -0.393 54.280 54.840 -0.278 0.000 0.817 220 L CB 0.370 42.211 42.059 -0.365 0.000 1.106 220 L HN 0.392 nan 8.230 nan 0.000 0.479 221 N N -0.608 118.037 118.700 -0.090 0.000 2.972 221 N HA 0.276 5.017 4.740 0.001 0.000 0.262 221 N C -0.398 174.981 175.510 -0.219 0.000 1.478 221 N CA -1.134 51.853 53.050 -0.105 0.000 0.841 221 N CB 0.756 39.280 38.487 0.062 0.000 1.512 221 N HN 0.466 nan 8.380 nan 0.000 0.548 222 R N -0.841 119.364 120.500 -0.491 0.000 2.334 222 R HA 0.360 4.700 4.340 0.001 0.000 0.220 222 R C -0.602 175.383 176.300 -0.525 0.000 0.917 222 R CA -0.147 55.644 56.100 -0.514 0.000 1.073 222 R CB -0.584 29.389 30.300 -0.545 0.000 1.056 222 R HN 0.321 nan 8.270 nan 0.000 0.506 223 F N -0.272 119.674 119.950 -0.007 0.000 2.410 223 F HA 0.524 5.052 4.527 0.001 0.000 0.324 223 F C 0.934 176.735 175.800 0.003 0.000 1.093 223 F CA -0.834 57.167 58.000 0.002 0.000 1.028 223 F CB 1.404 40.410 39.000 0.010 0.000 1.309 223 F HN -0.190 nan 8.300 nan 0.000 0.499 224 T N -1.453 113.249 114.554 0.246 0.000 2.696 224 T HA 0.614 4.965 4.350 0.001 0.000 0.291 224 T C -1.238 173.540 174.700 0.130 0.000 1.095 224 T CA -0.337 61.844 62.100 0.136 0.000 1.026 224 T CB 1.798 70.719 68.868 0.087 0.000 1.390 224 T HN 0.808 nan 8.240 nan 0.000 0.513 225 T N 0.367 114.980 114.554 0.099 0.000 2.786 225 T HA 0.595 4.945 4.350 0.001 0.000 0.316 225 T C -0.852 173.903 174.700 0.091 0.000 1.503 225 T CA -0.102 62.059 62.100 0.101 0.000 1.019 225 T CB 1.156 70.109 68.868 0.141 0.000 1.415 225 T HN 1.028 nan 8.240 nan 0.000 0.496 226 T N 1.668 116.276 114.554 0.090 0.000 2.899 226 T HA 0.454 4.805 4.350 0.001 0.000 0.284 226 T C 1.438 176.212 174.700 0.123 0.000 1.004 226 T CA -0.690 61.461 62.100 0.084 0.000 1.043 226 T CB 1.033 69.941 68.868 0.066 0.000 1.013 226 T HN 0.468 nan 8.240 nan 0.000 0.518 227 L N 1.750 123.040 121.223 0.111 0.000 2.012 227 L HA -0.031 4.310 4.340 0.001 0.000 0.210 227 L C 2.367 179.348 176.870 0.185 0.000 1.073 227 L CA 2.053 56.984 54.840 0.153 0.000 0.748 227 L CB -1.449 40.672 42.059 0.104 0.000 0.891 227 L HN 0.915 nan 8.230 nan 0.000 0.431 228 N N -0.430 118.341 118.700 0.118 0.000 2.036 228 N HA -0.241 4.500 4.740 0.001 0.000 0.195 228 N C 1.561 177.122 175.510 0.086 0.000 1.037 228 N CA 2.044 55.149 53.050 0.092 0.000 0.855 228 N CB -0.224 38.299 38.487 0.060 0.000 1.033 228 N HN 0.404 nan 8.380 nan 0.000 0.423 229 D N -0.796 119.654 120.400 0.084 0.000 2.178 229 D HA -0.143 4.498 4.640 0.001 0.000 0.201 229 D C 1.589 177.923 176.300 0.056 0.000 0.980 229 D CA 0.517 54.551 54.000 0.056 0.000 0.842 229 D CB -0.422 40.408 40.800 0.051 0.000 0.948 229 D HN 0.356 nan 8.370 nan 0.000 0.472 230 F N 2.172 122.132 119.950 0.017 0.000 2.102 230 F HA -0.167 4.360 4.527 0.001 0.000 0.298 230 F C 1.884 177.698 175.800 0.024 0.000 1.105 230 F CA 1.223 59.231 58.000 0.013 0.000 1.239 230 F CB -0.286 38.730 39.000 0.025 0.000 0.991 230 F HN -0.161 nan 8.300 nan 0.000 0.474 231 N N 0.999 119.676 118.700 -0.039 0.000 2.166 231 N HA -0.163 4.578 4.740 0.001 0.000 0.186 231 N C 2.052 177.479 175.510 -0.139 0.000 1.019 231 N CA 1.577 54.566 53.050 -0.102 0.000 0.856 231 N CB -0.574 37.965 38.487 0.088 0.000 0.993 231 N HN 0.383 nan 8.380 nan 0.000 0.426 232 L N 0.288 121.459 121.223 -0.087 0.000 2.187 232 L HA -0.124 4.217 4.340 0.001 0.000 0.213 232 L C 2.051 178.862 176.870 -0.099 0.000 1.100 232 L CA 0.740 55.540 54.840 -0.067 0.000 0.765 232 L CB -0.240 41.797 42.059 -0.037 0.000 0.904 232 L HN -0.003 nan 8.230 nan 0.000 0.437 233 V N -0.618 119.191 119.914 -0.176 0.000 2.374 233 V HA -0.029 4.092 4.120 0.001 0.000 0.241 233 V C 2.651 178.666 176.094 -0.132 0.000 1.034 233 V CA 1.341 63.561 62.300 -0.133 0.000 1.037 233 V CB -0.533 31.187 31.823 -0.172 0.000 0.682 233 V HN 0.375 nan 8.190 nan 0.000 0.463 234 A N -0.063 122.486 122.820 -0.453 0.000 1.940 234 A HA -0.233 4.088 4.320 0.001 0.000 0.219 234 A C 2.160 179.710 177.584 -0.056 0.000 1.176 234 A CA 2.159 53.943 52.037 -0.422 0.000 0.631 234 A CB -0.604 17.903 19.000 -0.821 0.000 0.814 234 A HN 0.516 nan 8.150 nan 0.000 0.446 235 M N -0.739 118.826 119.600 -0.058 0.000 2.632 235 M HA -0.064 4.417 4.480 0.001 0.000 0.256 235 M C 1.384 177.689 176.300 0.008 0.000 1.080 235 M CA 0.948 56.262 55.300 0.024 0.000 1.084 235 M CB -0.109 32.496 32.600 0.009 0.000 1.439 235 M HN 0.305 nan 8.290 nan 0.000 0.509 236 K N -0.768 119.615 120.400 -0.028 0.000 2.400 236 K HA -0.007 4.313 4.320 0.001 0.000 0.194 236 K C 0.219 176.639 176.600 -0.300 0.000 1.033 236 K CA 0.712 56.897 56.287 -0.170 0.000 1.021 236 K CB 0.363 32.706 32.500 -0.261 0.000 0.808 236 K HN 0.338 nan 8.250 nan 0.000 0.505 237 Y N 0.589 120.885 120.300 -0.007 0.000 2.658 237 Y HA 0.133 4.683 4.550 0.001 0.000 0.276 237 Y C 0.140 176.155 175.900 0.191 0.000 1.167 237 Y CA -0.717 57.419 58.100 0.061 0.000 1.230 237 Y CB 0.056 38.512 38.460 -0.008 0.000 1.144 237 Y HN 0.076 nan 8.280 nan 0.000 0.529 238 N N -0.337 118.491 118.700 0.214 0.000 2.776 238 N HA -0.268 4.473 4.740 0.001 0.000 0.249 238 N C -1.349 174.290 175.510 0.215 0.000 1.111 238 N CA 0.393 53.544 53.050 0.168 0.000 0.711 238 N CB -1.713 36.838 38.487 0.107 0.000 1.065 238 N HN 0.299 nan 8.380 nan 0.000 0.556 239 Y N 0.673 121.011 120.300 0.065 0.000 2.352 239 Y HA 0.394 4.944 4.550 0.001 0.000 0.326 239 Y C 0.990 176.931 175.900 0.068 0.000 1.166 239 Y CA -0.638 57.503 58.100 0.068 0.000 1.182 239 Y CB 0.837 39.346 38.460 0.081 0.000 1.216 239 Y HN 0.012 nan 8.280 nan 0.000 0.474 240 E N 4.272 124.564 120.200 0.154 0.000 2.384 240 E HA 0.109 4.460 4.350 0.001 0.000 0.266 240 E C -2.367 174.364 176.600 0.218 0.000 1.012 240 E CA -1.606 54.877 56.400 0.138 0.000 0.901 240 E CB 0.466 30.214 29.700 0.081 0.000 0.967 240 E HN 0.338 nan 8.360 nan 0.000 0.435 241 P HA -0.044 nan 4.420 nan 0.000 0.266 241 P C -0.472 177.011 177.300 0.305 0.000 1.195 241 P CA -0.043 63.186 63.100 0.215 0.000 0.768 241 P CB 0.376 32.166 31.700 0.150 0.000 0.838 242 L N 4.316 125.756 121.223 0.362 0.000 2.289 242 L HA 0.483 4.824 4.340 0.001 0.000 0.285 242 L C 0.304 177.321 176.870 0.244 0.000 1.049 242 L CA 0.249 55.336 54.840 0.411 0.000 0.804 242 L CB 0.802 43.090 42.059 0.381 0.000 1.195 242 L HN 0.431 nan 8.230 nan 0.000 0.428 243 T N 0.592 115.207 114.554 0.102 0.000 2.948 243 T HA 0.299 4.650 4.350 0.001 0.000 0.285 243 T C 0.613 175.277 174.700 -0.059 0.000 1.019 243 T CA -0.446 61.599 62.100 -0.092 0.000 1.013 243 T CB 1.327 69.999 68.868 -0.327 0.000 1.117 243 T HN 0.545 nan 8.240 nan 0.000 0.533 244 Q N 0.234 120.008 119.800 -0.044 0.000 2.170 244 Q HA -0.119 4.222 4.340 0.001 0.000 0.203 244 Q C 1.479 177.467 176.000 -0.020 0.000 0.976 244 Q CA 1.970 57.765 55.803 -0.012 0.000 0.858 244 Q CB -0.779 27.955 28.738 -0.007 0.000 0.907 244 Q HN 0.766 nan 8.270 nan 0.000 0.433 245 D N -0.917 119.434 120.400 -0.082 0.000 2.123 245 D HA -0.164 4.477 4.640 0.001 0.000 0.196 245 D C 1.603 177.934 176.300 0.051 0.000 0.992 245 D CA 1.238 55.211 54.000 -0.045 0.000 0.833 245 D CB -0.191 40.554 40.800 -0.092 0.000 0.954 245 D HN 0.442 nan 8.370 nan 0.000 0.455 246 H N -0.199 118.895 119.070 0.041 0.000 2.389 246 H HA -0.053 4.504 4.556 0.001 0.000 0.299 246 H C 2.400 177.745 175.328 0.028 0.000 1.081 246 H CA 1.318 57.392 56.048 0.043 0.000 1.345 246 H CB -0.795 29.000 29.762 0.056 0.000 1.393 246 H HN 0.167 nan 8.280 nan 0.000 0.520 247 V N -0.314 119.681 119.914 0.135 0.000 2.427 247 V HA -0.151 3.970 4.120 0.001 0.000 0.248 247 V C 1.745 177.867 176.094 0.045 0.000 1.051 247 V CA 2.088 64.430 62.300 0.070 0.000 1.048 247 V CB -0.274 31.573 31.823 0.040 0.000 0.666 247 V HN 0.086 nan 8.190 nan 0.000 0.456 248 D N 0.752 121.178 120.400 0.044 0.000 2.144 248 D HA -0.064 4.577 4.640 0.001 0.000 0.199 248 D C 2.113 178.431 176.300 0.030 0.000 0.984 248 D CA 1.824 55.841 54.000 0.029 0.000 0.834 248 D CB -0.260 40.556 40.800 0.028 0.000 0.955 248 D HN 0.529 nan 8.370 nan 0.000 0.465 249 I N 0.499 121.104 120.570 0.058 0.000 2.264 249 I HA -0.224 3.947 4.170 0.001 0.000 0.248 249 I C 2.006 178.133 176.117 0.018 0.000 1.111 249 I CA 0.714 62.050 61.300 0.059 0.000 1.382 249 I CB -0.040 38.021 38.000 0.102 0.000 1.060 249 I HN -0.036 nan 8.210 nan 0.000 0.418 250 L N 0.263 121.483 121.223 -0.004 0.000 2.610 250 L HA 0.019 4.360 4.340 0.001 0.000 0.232 250 L C 2.440 179.207 176.870 -0.172 0.000 1.149 250 L CA 0.354 55.135 54.840 -0.099 0.000 0.872 250 L CB -0.813 41.211 42.059 -0.059 0.000 0.992 250 L HN 0.271 nan 8.230 nan 0.000 0.447 251 G N 1.488 110.237 108.800 -0.086 0.000 2.491 251 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 251 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 251 G C -0.652 174.179 174.900 -0.116 0.000 1.180 251 G CA 0.769 45.819 45.100 -0.083 0.000 0.774 251 G HN 0.305 nan 8.290 nan 0.000 0.562 252 P HA -0.072 nan 4.420 nan 0.000 0.215 252 P C 2.105 179.305 177.300 -0.167 0.000 1.157 252 P CA 0.805 63.846 63.100 -0.097 0.000 0.874 252 P CB -0.176 31.488 31.700 -0.060 0.000 0.790 253 L N -1.237 119.821 121.223 -0.274 0.000 2.131 253 L HA -0.166 4.175 4.340 0.001 0.000 0.210 253 L C 2.572 179.122 176.870 -0.533 0.000 1.092 253 L CA 1.510 56.093 54.840 -0.428 0.000 0.759 253 L CB -0.937 40.736 42.059 -0.645 0.000 0.903 253 L HN 0.075 nan 8.230 nan 0.000 0.435 254 S N -0.381 115.007 115.700 -0.520 0.000 2.368 254 S HA -0.140 4.331 4.470 0.001 0.000 0.224 254 S C 2.142 176.696 174.600 -0.078 0.000 1.029 254 S CA 1.139 59.191 58.200 -0.246 0.000 0.988 254 S CB -0.019 63.103 63.200 -0.129 0.000 0.838 254 S HN 0.439 nan 8.310 nan 0.000 0.462 255 A N 0.850 123.614 122.820 -0.092 0.000 1.877 255 A HA -0.004 4.317 4.320 0.001 0.000 0.216 255 A C 1.548 179.109 177.584 -0.037 0.000 1.186 255 A CA 0.912 52.921 52.037 -0.048 0.000 0.620 255 A CB -0.667 18.305 19.000 -0.047 0.000 0.822 255 A HN 0.691 nan 8.150 nan 0.000 0.443 256 Q N -1.527 118.240 119.800 -0.056 0.000 2.500 256 Q HA 0.269 4.610 4.340 0.001 0.000 0.215 256 Q C 1.367 177.364 176.000 -0.005 0.000 1.062 256 Q CA 1.152 56.934 55.803 -0.035 0.000 0.996 256 Q CB 0.424 29.134 28.738 -0.048 0.000 1.239 256 Q HN 0.855 nan 8.270 nan 0.000 0.578 257 T N -2.870 111.693 114.554 0.015 0.000 10.479 257 T HA -0.325 4.026 4.350 0.001 0.000 0.411 257 T C 1.049 175.772 174.700 0.038 0.000 1.504 257 T CA 1.977 64.105 62.100 0.047 0.000 2.475 257 T CB -2.316 66.650 68.868 0.163 0.000 2.895 257 T HN 1.778 nan 8.240 nan 0.000 1.096 258 G N 1.720 110.540 108.800 0.033 0.000 2.225 258 G HA2 -0.223 3.737 3.960 0.001 0.000 0.267 258 G HA3 -0.223 3.737 3.960 0.001 0.000 0.267 258 G C 0.032 174.955 174.900 0.039 0.000 1.024 258 G CA 0.508 45.621 45.100 0.022 0.000 0.784 258 G HN 1.186 nan 8.290 nan 0.000 0.507 259 I N 0.878 121.508 120.570 0.101 0.000 2.362 259 I HA 0.561 4.732 4.170 0.001 0.000 0.289 259 I C 0.923 177.135 176.117 0.157 0.000 0.994 259 I CA -0.745 60.612 61.300 0.095 0.000 1.158 259 I CB 1.659 39.695 38.000 0.060 0.000 1.315 259 I HN 0.254 nan 8.210 nan 0.000 0.451 260 A N 5.567 128.437 122.820 0.083 0.000 2.498 260 A HA 0.184 4.505 4.320 0.001 0.000 0.239 260 A C 1.333 178.991 177.584 0.124 0.000 1.068 260 A CA -0.248 51.838 52.037 0.082 0.000 0.766 260 A CB 0.455 19.481 19.000 0.042 0.000 1.003 260 A HN 0.663 nan 8.150 nan 0.000 0.497 261 V N 2.963 122.953 119.914 0.128 0.000 2.282 261 V HA -0.294 3.827 4.120 0.001 0.000 0.249 261 V C 2.381 178.497 176.094 0.038 0.000 1.057 261 V CA 2.438 64.822 62.300 0.140 0.000 1.032 261 V CB -0.997 30.870 31.823 0.073 0.000 0.645 261 V HN 0.818 nan 8.190 nan 0.000 0.447 262 L N -0.309 120.923 121.223 0.016 0.000 2.201 262 L HA -0.146 4.195 4.340 0.001 0.000 0.212 262 L C 2.243 179.116 176.870 0.004 0.000 1.105 262 L CA 1.159 55.994 54.840 -0.008 0.000 0.775 262 L CB -0.648 41.423 42.059 0.020 0.000 0.913 262 L HN 0.356 nan 8.230 nan 0.000 0.440 263 D N -0.338 120.071 120.400 0.015 0.000 2.123 263 D HA -0.180 4.460 4.640 0.001 0.000 0.200 263 D C 2.069 178.357 176.300 -0.021 0.000 0.976 263 D CA 1.065 55.072 54.000 0.012 0.000 0.831 263 D CB -0.001 40.800 40.800 0.001 0.000 0.974 263 D HN 0.153 nan 8.370 nan 0.000 0.469 264 M N 0.222 119.787 119.600 -0.059 0.000 2.213 264 M HA -0.104 4.377 4.480 0.001 0.000 0.263 264 M C 1.914 178.142 176.300 -0.120 0.000 1.062 264 M CA 1.159 56.372 55.300 -0.145 0.000 1.105 264 M CB -0.349 32.060 32.600 -0.319 0.000 1.385 264 M HN 0.003 nan 8.290 nan 0.000 0.417 265 C N -0.183 119.029 119.300 -0.147 0.000 2.425 265 C HA -0.031 4.429 4.460 0.001 0.000 0.277 265 C C 2.868 177.882 174.990 0.040 0.000 1.280 265 C CA 0.847 59.707 59.018 -0.263 0.000 1.744 265 C CB -1.787 25.641 27.740 -0.520 0.000 1.989 265 C HN 0.712 nan 8.230 nan 0.000 0.491 266 A N 0.600 123.458 122.820 0.064 0.000 1.902 266 A HA 0.054 4.375 4.320 0.001 0.000 0.217 266 A C 2.374 180.025 177.584 0.111 0.000 1.181 266 A CA 2.058 54.171 52.037 0.127 0.000 0.623 266 A CB -0.889 18.201 19.000 0.150 0.000 0.818 266 A HN 0.559 nan 8.150 nan 0.000 0.443 267 A N -0.310 122.548 122.820 0.064 0.000 1.877 267 A HA -0.095 4.226 4.320 0.001 0.000 0.216 267 A C 2.218 179.815 177.584 0.022 0.000 1.186 267 A CA 1.515 53.587 52.037 0.058 0.000 0.620 267 A CB -0.696 18.347 19.000 0.071 0.000 0.822 267 A HN 0.518 nan 8.150 nan 0.000 0.443 268 L N -0.467 120.759 121.223 0.006 0.000 2.012 268 L HA -0.250 4.090 4.340 0.001 0.000 0.210 268 L C 2.671 179.534 176.870 -0.012 0.000 1.073 268 L CA 2.381 57.220 54.840 -0.002 0.000 0.748 268 L CB -0.376 41.738 42.059 0.092 0.000 0.891 268 L HN 0.568 nan 8.230 nan 0.000 0.431 269 K N 0.039 120.491 120.400 0.086 0.000 2.044 269 K HA -0.307 4.014 4.320 0.001 0.000 0.210 269 K C 1.986 178.527 176.600 -0.098 0.000 1.049 269 K CA 2.191 58.459 56.287 -0.032 0.000 0.927 269 K CB -0.172 32.362 32.500 0.056 0.000 0.713 269 K HN 0.406 nan 8.250 nan 0.000 0.443 270 E N 0.567 120.751 120.200 -0.027 0.000 2.077 270 E HA -0.189 4.162 4.350 0.001 0.000 0.193 270 E C 2.179 178.754 176.600 -0.041 0.000 0.989 270 E CA 0.981 57.372 56.400 -0.015 0.000 0.800 270 E CB -0.066 29.669 29.700 0.060 0.000 0.746 270 E HN 0.352 nan 8.360 nan 0.000 0.452 271 L N 0.654 121.843 121.223 -0.056 0.000 2.042 271 L HA -0.224 4.116 4.340 0.001 0.000 0.210 271 L C 2.596 179.375 176.870 -0.151 0.000 1.076 271 L CA 0.957 55.760 54.840 -0.062 0.000 0.749 271 L CB -0.329 41.673 42.059 -0.095 0.000 0.893 271 L HN 0.294 nan 8.230 nan 0.000 0.432 272 L N -1.056 119.976 121.223 -0.318 0.000 2.056 272 L HA -0.208 4.133 4.340 0.001 0.000 0.207 272 L C 2.618 179.118 176.870 -0.617 0.000 1.078 272 L CA 1.226 55.673 54.840 -0.655 0.000 0.749 272 L CB -0.418 40.991 42.059 -1.084 0.000 0.901 272 L HN 0.337 nan 8.230 nan 0.000 0.433 273 Q N -0.108 119.486 119.800 -0.343 0.000 2.123 273 Q HA -0.073 4.268 4.340 0.001 0.000 0.199 273 Q C 0.784 176.772 176.000 -0.020 0.000 0.966 273 Q CA 1.013 56.751 55.803 -0.108 0.000 0.845 273 Q CB 0.120 28.829 28.738 -0.048 0.000 0.907 273 Q HN 0.478 nan 8.270 nan 0.000 0.439 274 N N -0.154 118.537 118.700 -0.016 0.000 2.282 274 N HA 0.176 4.917 4.740 0.001 0.000 0.240 274 N C 0.145 175.690 175.510 0.059 0.000 1.182 274 N CA 0.678 53.751 53.050 0.037 0.000 0.874 274 N CB 1.166 39.690 38.487 0.062 0.000 1.126 274 N HN 0.218 nan 8.380 nan 0.000 0.516 275 G N 1.443 110.265 108.800 0.037 0.000 2.707 275 G HA2 -0.317 3.644 3.960 0.001 0.000 0.279 275 G HA3 -0.317 3.644 3.960 0.001 0.000 0.279 275 G C 0.602 175.586 174.900 0.141 0.000 1.345 275 G CA 0.109 45.251 45.100 0.070 0.000 0.912 275 G HN 0.297 nan 8.290 nan 0.000 0.563 276 M N 0.368 120.069 119.600 0.167 0.000 2.428 276 M HA 0.165 4.646 4.480 0.001 0.000 0.239 276 M C 0.899 177.270 176.300 0.120 0.000 1.121 276 M CA 0.169 55.634 55.300 0.275 0.000 1.019 276 M CB -0.039 32.743 32.600 0.303 0.000 1.485 276 M HN 0.602 nan 8.290 nan 0.000 0.484 277 N N 1.922 120.662 118.700 0.066 0.000 2.686 277 N HA -0.182 4.558 4.740 0.001 0.000 0.261 277 N C 0.840 176.319 175.510 -0.052 0.000 1.001 277 N CA 1.147 54.197 53.050 0.000 0.000 0.764 277 N CB -1.742 36.734 38.487 -0.017 0.000 0.898 277 N HN 0.713 nan 8.380 nan 0.000 0.544 278 G N -1.426 107.363 108.800 -0.019 0.000 2.238 278 G HA2 -0.433 3.528 3.960 0.001 0.000 0.270 278 G HA3 -0.433 3.528 3.960 0.001 0.000 0.270 278 G C 0.431 175.289 174.900 -0.071 0.000 0.977 278 G CA 1.051 46.131 45.100 -0.034 0.000 0.639 278 G HN 0.700 nan 8.290 nan 0.000 0.544 279 R N 0.419 120.831 120.500 -0.146 0.000 2.583 279 R HA 0.597 4.937 4.340 0.001 0.000 0.268 279 R C 0.677 176.974 176.300 -0.004 0.000 1.101 279 R CA 0.348 56.289 56.100 -0.264 0.000 1.180 279 R CB 0.469 30.262 30.300 -0.846 0.000 1.128 279 R HN 0.409 nan 8.270 nan 0.000 0.568 280 T N -2.059 112.534 114.554 0.065 0.000 2.907 280 T HA 0.705 5.056 4.350 0.001 0.000 0.290 280 T C -0.125 174.825 174.700 0.417 0.000 1.066 280 T CA -0.893 61.348 62.100 0.235 0.000 1.012 280 T CB 1.217 70.175 68.868 0.150 0.000 1.184 280 T HN 0.404 nan 8.240 nan 0.000 0.522 281 I N 1.779 122.549 120.570 0.333 0.000 2.534 281 I HA 0.334 4.504 4.170 0.001 0.000 0.288 281 I C -0.598 175.522 176.117 0.005 0.000 1.077 281 I CA -1.136 60.255 61.300 0.152 0.000 1.051 281 I CB 1.996 39.922 38.000 -0.122 0.000 1.234 281 I HN 0.596 nan 8.210 nan 0.000 0.425 282 L N 6.350 127.508 121.223 -0.109 0.000 3.781 282 L HA -0.250 4.091 4.340 0.001 0.000 0.426 282 L C 1.336 178.290 176.870 0.140 0.000 1.197 282 L CA 1.678 56.468 54.840 -0.084 0.000 0.907 282 L CB -1.870 39.971 42.059 -0.362 0.000 1.812 282 L HN 1.130 nan 8.230 nan 0.000 0.956 283 G N -1.799 107.085 108.800 0.139 0.000 2.189 283 G HA2 -0.322 3.639 3.960 0.001 0.000 0.267 283 G HA3 -0.322 3.639 3.960 0.001 0.000 0.267 283 G C 0.519 175.535 174.900 0.193 0.000 0.975 283 G CA 1.011 46.203 45.100 0.153 0.000 0.644 283 G HN 1.108 nan 8.290 nan 0.000 0.537 284 S N -0.615 115.258 115.700 0.287 0.000 2.608 284 S HA 0.649 5.120 4.470 0.001 0.000 0.291 284 S C 1.499 176.251 174.600 0.254 0.000 1.146 284 S CA 0.901 59.267 58.200 0.277 0.000 1.043 284 S CB 1.548 64.960 63.200 0.353 0.000 1.037 284 S HN 1.091 nan 8.310 nan 0.000 0.520 285 T N 1.320 115.975 114.554 0.169 0.000 3.086 285 T HA 0.303 4.654 4.350 0.001 0.000 0.250 285 T C 0.618 175.400 174.700 0.137 0.000 1.074 285 T CA -0.054 62.135 62.100 0.149 0.000 0.988 285 T CB -0.916 68.009 68.868 0.095 0.000 0.988 285 T HN 0.663 nan 8.240 nan 0.000 0.530 286 I N -1.881 118.755 120.570 0.110 0.000 3.042 286 I HA 0.599 4.770 4.170 0.001 0.000 0.310 286 I C -0.878 175.213 176.117 -0.043 0.000 1.117 286 I CA -2.055 59.272 61.300 0.045 0.000 1.003 286 I CB 1.954 39.950 38.000 -0.008 0.000 1.228 286 I HN -0.187 nan 8.210 nan 0.000 0.443 287 L N 2.544 123.728 121.223 -0.065 0.000 2.361 287 L HA 0.291 4.632 4.340 0.001 0.000 0.278 287 L C 0.112 176.665 176.870 -0.528 0.000 1.113 287 L CA 0.042 54.754 54.840 -0.214 0.000 0.849 287 L CB 0.318 42.406 42.059 0.047 0.000 1.155 287 L HN 0.611 nan 8.230 nan 0.000 0.452 288 E N 3.117 122.559 120.200 -1.263 0.000 2.259 288 E HA 0.047 4.397 4.350 0.001 0.000 0.281 288 E C -0.133 176.121 176.600 -0.576 0.000 1.037 288 E CA -0.323 55.469 56.400 -1.013 0.000 0.854 288 E CB 0.848 29.602 29.700 -1.577 0.000 1.051 288 E HN 0.533 nan 8.360 nan 0.000 0.409 289 D N 3.161 123.371 120.400 -0.317 0.000 2.571 289 D HA 0.021 4.662 4.640 0.001 0.000 0.239 289 D C -0.267 175.948 176.300 -0.141 0.000 1.267 289 D CA -0.049 53.843 54.000 -0.180 0.000 0.823 289 D CB 0.136 40.815 40.800 -0.202 0.000 1.056 289 D HN 0.495 nan 8.370 nan 0.000 0.494 290 E N 0.138 120.226 120.200 -0.186 0.000 2.496 290 E HA 0.175 4.526 4.350 0.001 0.000 0.202 290 E C -0.779 175.579 176.600 -0.403 0.000 1.021 290 E CA -0.294 55.934 56.400 -0.288 0.000 1.015 290 E CB 0.301 29.777 29.700 -0.374 0.000 1.102 290 E HN 0.195 nan 8.360 nan 0.000 0.452 291 F N 0.968 120.917 119.950 -0.002 0.000 2.460 291 F HA 0.159 4.686 4.527 0.001 0.000 0.341 291 F C 0.956 176.819 175.800 0.104 0.000 1.130 291 F CA -0.970 57.089 58.000 0.099 0.000 0.962 291 F CB 1.521 40.686 39.000 0.275 0.000 1.171 291 F HN -0.195 nan 8.300 nan 0.000 0.436 292 T N 0.169 114.875 114.554 0.254 0.000 2.788 292 T HA 0.292 4.643 4.350 0.001 0.000 0.280 292 T C -2.050 172.794 174.700 0.240 0.000 0.984 292 T CA -1.797 60.428 62.100 0.207 0.000 0.972 292 T CB 1.441 70.421 68.868 0.187 0.000 1.039 292 T HN 0.226 nan 8.240 nan 0.000 0.530 293 P HA -0.016 nan 4.420 nan 0.000 0.216 293 P C 1.189 178.584 177.300 0.159 0.000 1.150 293 P CA 0.690 63.879 63.100 0.148 0.000 0.837 293 P CB -0.133 31.632 31.700 0.109 0.000 0.786 294 F N 0.811 120.811 119.950 0.083 0.000 2.134 294 F HA -0.184 4.344 4.527 0.001 0.000 0.299 294 F C 1.663 177.522 175.800 0.099 0.000 1.097 294 F CA 1.640 59.687 58.000 0.078 0.000 1.264 294 F CB -0.579 38.467 39.000 0.077 0.000 1.001 294 F HN -0.168 nan 8.300 nan 0.000 0.479 295 D N 0.059 120.597 120.400 0.230 0.000 2.104 295 D HA -0.173 4.468 4.640 0.001 0.000 0.194 295 D C 2.569 178.945 176.300 0.126 0.000 0.994 295 D CA 1.661 55.765 54.000 0.173 0.000 0.830 295 D CB -0.721 40.265 40.800 0.310 0.000 0.959 295 D HN 0.235 nan 8.370 nan 0.000 0.452 296 V N 0.712 120.747 119.914 0.201 0.000 2.295 296 V HA -0.206 3.915 4.120 0.001 0.000 0.246 296 V C 2.660 178.789 176.094 0.058 0.000 1.049 296 V CA 1.085 63.508 62.300 0.205 0.000 1.024 296 V CB -0.438 31.470 31.823 0.142 0.000 0.648 296 V HN 0.061 nan 8.190 nan 0.000 0.447 297 V N -0.014 119.866 119.914 -0.057 0.000 2.490 297 V HA -0.263 3.857 4.120 0.001 0.000 0.250 297 V C 2.539 178.523 176.094 -0.184 0.000 1.061 297 V CA 2.377 64.601 62.300 -0.128 0.000 1.064 297 V CB -0.786 30.931 31.823 -0.177 0.000 0.670 297 V HN 0.531 nan 8.190 nan 0.000 0.461 298 R N -0.114 120.216 120.500 -0.283 0.000 2.062 298 R HA -0.177 4.164 4.340 0.001 0.000 0.229 298 R C 2.332 178.551 176.300 -0.136 0.000 1.128 298 R CA 1.851 57.787 56.100 -0.274 0.000 0.960 298 R CB -0.194 29.893 30.300 -0.355 0.000 0.855 298 R HN 0.553 nan 8.270 nan 0.000 0.432 299 Q N -0.948 118.803 119.800 -0.082 0.000 2.389 299 Q HA -0.031 4.310 4.340 0.001 0.000 0.204 299 Q C 1.129 177.139 176.000 0.017 0.000 0.944 299 Q CA 0.862 56.623 55.803 -0.070 0.000 0.908 299 Q CB 0.392 29.015 28.738 -0.192 0.000 1.002 299 Q HN 0.456 nan 8.270 nan 0.000 0.493 300 C N -0.987 118.346 119.300 0.055 0.000 2.865 300 C HA 0.296 4.757 4.460 0.001 0.000 0.280 300 C C 2.033 177.024 174.990 0.003 0.000 1.255 300 C CA -0.096 58.956 59.018 0.057 0.000 1.705 300 C CB 0.112 27.890 27.740 0.063 0.000 2.080 300 C HN 0.433 nan 8.230 nan 0.000 0.591 301 S N -0.366 115.319 115.700 -0.025 0.000 3.036 301 S HA 0.626 5.096 4.470 0.001 0.000 0.194 301 S C 0.710 175.291 174.600 -0.031 0.000 0.797 301 S CA 0.727 58.908 58.200 -0.031 0.000 0.822 301 S CB 0.358 63.530 63.200 -0.046 0.000 0.810 301 S HN 0.672 nan 8.310 nan 0.000 0.629 302 G N 0.000 108.772 108.800 -0.046 0.000 5.446 302 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 302 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 302 G CA 0.000 45.079 45.100 -0.036 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925