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 2a5k_1_A 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 SGVT 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 0.000 174.634 174.600 0.057 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 G N 2.705 111.559 108.800 0.090 0.000 3.435 2 G HA2 0.270 4.230 3.960 0.000 0.000 0.683 2 G HA3 0.270 4.230 3.960 0.000 0.000 0.683 2 G C -1.308 173.707 174.900 0.193 0.000 1.189 2 G CA -0.420 44.751 45.100 0.118 0.000 1.069 2 G HN 1.281 nan 8.290 nan 0.000 0.508 3 F N 3.541 123.494 119.950 0.005 0.000 2.623 3 F HA 0.801 5.328 4.527 0.000 0.000 0.323 3 F C -0.087 175.745 175.800 0.053 0.000 1.158 3 F CA -0.708 57.280 58.000 -0.019 0.000 1.030 3 F CB 1.607 40.548 39.000 -0.099 0.000 1.280 3 F HN 0.929 nan 8.300 nan 0.000 0.474 4 R N 3.023 123.461 120.500 -0.104 0.000 2.795 4 R HA 0.565 4.905 4.340 0.000 0.000 0.268 4 R C -1.464 174.943 176.300 0.178 0.000 1.041 4 R CA -1.388 54.789 56.100 0.128 0.000 0.927 4 R CB 1.102 31.453 30.300 0.084 0.000 1.235 4 R HN 0.217 nan 8.270 nan 0.000 0.463 5 K N 2.492 123.036 120.400 0.238 0.000 2.402 5 K HA 0.113 4.433 4.320 0.000 0.000 0.285 5 K C -0.007 176.567 176.600 -0.044 0.000 1.054 5 K CA 0.353 56.662 56.287 0.038 0.000 1.001 5 K CB 0.362 32.783 32.500 -0.132 0.000 0.946 5 K HN 0.655 nan 8.250 nan 0.000 0.473 6 M N 0.266 119.811 119.600 -0.092 0.000 2.578 6 M HA 0.646 5.126 4.480 0.000 0.000 0.321 6 M C -0.423 175.742 176.300 -0.226 0.000 1.182 6 M CA -0.886 54.327 55.300 -0.146 0.000 0.965 6 M CB 2.040 34.550 32.600 -0.149 0.000 1.694 6 M HN 0.335 nan 8.290 nan 0.000 0.461 7 A N 1.833 124.542 122.820 -0.185 0.000 2.269 7 A HA 0.787 5.107 4.320 0.000 0.000 0.319 7 A C -0.829 176.615 177.584 -0.233 0.000 1.110 7 A CA -0.634 51.276 52.037 -0.212 0.000 0.847 7 A CB 0.383 19.327 19.000 -0.093 0.000 1.161 7 A HN 0.749 nan 8.150 nan 0.000 0.497 8 F N 0.808 120.711 119.950 -0.079 0.000 2.506 8 F HA 0.316 4.843 4.527 0.000 0.000 0.351 8 F C -1.558 174.309 175.800 0.111 0.000 1.136 8 F CA -1.154 56.862 58.000 0.026 0.000 1.298 8 F CB -0.094 38.950 39.000 0.073 0.000 1.145 8 F HN 0.304 nan 8.300 nan 0.000 0.593 9 P HA 0.014 nan 4.420 nan 0.000 0.267 9 P C 0.049 177.514 177.300 0.276 0.000 1.200 9 P CA 0.132 63.361 63.100 0.216 0.000 0.772 9 P CB 0.601 32.395 31.700 0.158 0.000 0.855 10 S N 0.130 115.955 115.700 0.209 0.000 2.559 10 S HA 0.143 4.613 4.470 0.000 0.000 0.226 10 S C 1.917 176.548 174.600 0.052 0.000 1.000 10 S CA 0.259 58.581 58.200 0.204 0.000 0.948 10 S CB -0.637 62.701 63.200 0.229 0.000 0.870 10 S HN 0.470 nan 8.310 nan 0.000 0.497 11 G N 2.840 111.672 108.800 0.053 0.000 2.513 11 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 11 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 11 G C 1.455 176.343 174.900 -0.020 0.000 1.160 11 G CA 1.058 46.171 45.100 0.021 0.000 0.767 11 G HN 0.567 nan 8.290 nan 0.000 0.571 12 K N -0.374 119.995 120.400 -0.053 0.000 2.148 12 K HA 0.050 4.371 4.320 0.000 0.000 0.204 12 K C 2.558 179.084 176.600 -0.123 0.000 1.050 12 K CA 0.860 57.095 56.287 -0.086 0.000 0.942 12 K CB -0.072 32.368 32.500 -0.101 0.000 0.724 12 K HN 0.257 nan 8.250 nan 0.000 0.446 13 V N 1.552 121.327 119.914 -0.231 0.000 2.591 13 V HA -0.170 3.950 4.120 0.000 0.000 0.249 13 V C 1.704 177.757 176.094 -0.068 0.000 1.053 13 V CA 1.564 63.737 62.300 -0.212 0.000 1.068 13 V CB -0.376 31.112 31.823 -0.558 0.000 0.689 13 V HN 0.304 nan 8.190 nan 0.000 0.462 14 E N 1.050 121.225 120.200 -0.042 0.000 2.110 14 E HA -0.140 4.210 4.350 0.000 0.000 0.193 14 E C 2.232 178.845 176.600 0.022 0.000 0.988 14 E CA 1.206 57.612 56.400 0.011 0.000 0.804 14 E CB -0.447 29.270 29.700 0.029 0.000 0.745 14 E HN 0.624 nan 8.360 nan 0.000 0.458 15 G N 0.069 108.871 108.800 0.003 0.000 2.708 15 G HA2 -0.186 3.774 3.960 0.000 0.000 0.210 15 G HA3 -0.186 3.774 3.960 0.000 0.000 0.210 15 G C 1.161 176.060 174.900 -0.001 0.000 1.141 15 G CA 0.397 45.499 45.100 0.002 0.000 0.788 15 G HN 0.288 nan 8.290 nan 0.000 0.531 16 C N 0.145 119.450 119.300 0.008 0.000 3.038 16 C HA 0.445 4.905 4.460 0.000 0.000 0.279 16 C C 0.541 175.590 174.990 0.098 0.000 1.276 16 C CA -0.755 58.273 59.018 0.017 0.000 1.697 16 C CB -0.615 27.102 27.740 -0.039 0.000 2.032 16 C HN 0.238 nan 8.230 nan 0.000 0.636 17 M N 2.287 121.940 119.600 0.088 0.000 2.146 17 M HA 0.428 4.908 4.480 0.000 0.000 0.357 17 M C -0.047 176.307 176.300 0.090 0.000 1.261 17 M CA 0.003 55.344 55.300 0.068 0.000 1.106 17 M CB 0.655 33.283 32.600 0.048 0.000 1.612 17 M HN 0.219 nan 8.290 nan 0.000 0.470 18 V N 1.521 121.466 119.914 0.051 0.000 3.155 18 V HA 0.658 4.778 4.120 0.000 0.000 0.313 18 V C -0.763 175.313 176.094 -0.029 0.000 1.162 18 V CA -1.049 61.254 62.300 0.005 0.000 1.048 18 V CB 2.020 33.803 31.823 -0.067 0.000 1.092 18 V HN 0.821 nan 8.190 nan 0.000 0.447 19 Q N 0.646 120.419 119.800 -0.045 0.000 2.307 19 Q HA 0.688 5.028 4.340 0.000 0.000 0.262 19 Q C -1.636 174.329 176.000 -0.059 0.000 0.961 19 Q CA -0.585 55.194 55.803 -0.040 0.000 0.882 19 Q CB 1.972 30.698 28.738 -0.021 0.000 1.264 19 Q HN 0.790 nan 8.270 nan 0.000 0.446 20 V N 3.323 123.206 119.914 -0.052 0.000 2.459 20 V HA 0.490 4.610 4.120 0.000 0.000 0.295 20 V C -0.290 175.800 176.094 -0.005 0.000 1.029 20 V CA -0.572 61.709 62.300 -0.032 0.000 0.874 20 V CB 1.841 33.641 31.823 -0.039 0.000 0.985 20 V HN 0.823 nan 8.190 nan 0.000 0.438 21 T N 3.214 117.775 114.554 0.011 0.000 2.841 21 T HA 0.471 4.821 4.350 0.000 0.000 0.283 21 T C -0.909 173.771 174.700 -0.032 0.000 1.000 21 T CA -0.328 61.766 62.100 -0.010 0.000 0.977 21 T CB 1.393 70.242 68.868 -0.031 0.000 0.979 21 T HN 0.735 nan 8.240 nan 0.000 0.446 22 C N 3.364 122.623 119.300 -0.068 0.000 2.522 22 C HA 0.722 5.182 4.460 0.000 0.000 0.344 22 C C 1.207 176.120 174.990 -0.128 0.000 1.104 22 C CA 0.765 59.679 59.018 -0.173 0.000 1.317 22 C CB -0.607 27.026 27.740 -0.178 0.000 1.896 22 C HN 1.273 nan 8.230 nan 0.000 0.443 23 G N 4.805 113.520 108.800 -0.141 0.000 2.543 23 G HA2 -0.287 3.674 3.960 0.000 0.000 0.286 23 G HA3 -0.287 3.674 3.960 0.000 0.000 0.286 23 G C 0.793 175.655 174.900 -0.064 0.000 1.153 23 G CA 1.138 46.180 45.100 -0.097 0.000 0.968 23 G HN 1.436 nan 8.290 nan 0.000 0.544 24 T N -1.935 112.594 114.554 -0.041 0.000 3.085 24 T HA 0.489 4.840 4.350 0.000 0.000 0.264 24 T C 0.693 175.388 174.700 -0.008 0.000 1.019 24 T CA 1.212 63.298 62.100 -0.024 0.000 0.910 24 T CB 0.414 69.272 68.868 -0.016 0.000 1.059 24 T HN 0.760 nan 8.240 nan 0.000 0.542 25 T N 3.414 117.963 114.554 -0.007 0.000 2.749 25 T HA 0.461 4.812 4.350 0.000 0.000 0.295 25 T C -0.273 174.430 174.700 0.005 0.000 0.936 25 T CA -0.193 61.914 62.100 0.013 0.000 1.060 25 T CB 1.077 69.960 68.868 0.025 0.000 0.904 25 T HN 0.215 nan 8.240 nan 0.000 0.500 26 T N 5.221 119.784 114.554 0.015 0.000 2.797 26 T HA 0.669 5.019 4.350 0.000 0.000 0.279 26 T C -0.335 174.368 174.700 0.006 0.000 0.991 26 T CA -0.770 61.334 62.100 0.008 0.000 0.979 26 T CB 0.848 69.724 68.868 0.014 0.000 0.943 26 T HN 0.457 nan 8.240 nan 0.000 0.444 27 L N 0.690 121.898 121.223 -0.026 0.000 2.309 27 L HA 0.757 5.097 4.340 0.000 0.000 0.240 27 L C -0.786 176.041 176.870 -0.071 0.000 1.136 27 L CA -1.162 53.648 54.840 -0.051 0.000 0.985 27 L CB 0.428 42.430 42.059 -0.095 0.000 1.572 27 L HN 0.277 nan 8.230 nan 0.000 0.426 28 N N -0.268 118.370 118.700 -0.103 0.000 2.456 28 N HA 0.701 5.442 4.740 0.000 0.000 0.296 28 N C -0.565 174.879 175.510 -0.111 0.000 1.102 28 N CA 0.055 53.050 53.050 -0.092 0.000 0.924 28 N CB 1.880 40.309 38.487 -0.097 0.000 1.186 28 N HN 1.001 nan 8.380 nan 0.000 0.492 29 G N 0.018 108.768 108.800 -0.083 0.000 2.569 29 G HA2 0.568 4.528 3.960 0.000 0.000 0.300 29 G HA3 0.568 4.528 3.960 0.000 0.000 0.300 29 G C -1.527 173.348 174.900 -0.041 0.000 1.269 29 G CA -0.374 44.677 45.100 -0.082 0.000 0.959 29 G HN 0.361 nan 8.290 nan 0.000 0.478 30 L N 0.773 121.984 121.223 -0.021 0.000 2.319 30 L HA 0.657 4.997 4.340 0.000 0.000 0.281 30 L C -1.476 175.477 176.870 0.139 0.000 1.005 30 L CA -1.091 53.730 54.840 -0.032 0.000 0.828 30 L CB 1.286 43.197 42.059 -0.248 0.000 1.227 30 L HN 0.565 nan 8.230 nan 0.000 0.415 31 W N 7.982 129.224 121.300 -0.097 0.000 2.283 31 W HA 0.599 5.259 4.660 0.000 0.000 0.317 31 W C -1.801 174.664 176.519 -0.090 0.000 1.042 31 W CA -1.282 56.021 57.345 -0.069 0.000 1.348 31 W CB 0.551 29.974 29.460 -0.063 0.000 1.216 31 W HN 0.365 nan 8.180 nan 0.000 0.404 32 L N 7.996 129.233 121.223 0.023 0.000 2.381 32 L HA 0.291 4.631 4.340 0.000 0.000 0.274 32 L C 0.479 177.306 176.870 -0.072 0.000 0.988 32 L CA -0.853 53.858 54.840 -0.214 0.000 0.824 32 L CB 1.758 43.568 42.059 -0.416 0.000 1.263 32 L HN 0.403 nan 8.230 nan 0.000 0.410 33 D N 1.858 122.173 120.400 -0.142 0.000 3.574 33 D HA -0.283 4.357 4.640 0.000 0.000 0.153 33 D C 0.266 176.586 176.300 0.032 0.000 0.965 33 D CA 2.060 56.034 54.000 -0.043 0.000 1.047 33 D CB -0.282 40.560 40.800 0.069 0.000 0.492 33 D HN 0.940 nan 8.370 nan 0.000 0.492 34 D N 0.325 120.801 120.400 0.127 0.000 2.615 34 D HA 0.220 4.860 4.640 0.000 0.000 0.236 34 D C -0.421 175.974 176.300 0.159 0.000 1.233 34 D CA -0.126 54.007 54.000 0.221 0.000 0.829 34 D CB -0.096 40.788 40.800 0.141 0.000 1.024 34 D HN 0.134 nan 8.370 nan 0.000 0.490 35 T N -0.593 114.052 114.554 0.153 0.000 2.863 35 T HA 0.514 4.864 4.350 0.000 0.000 0.285 35 T C -0.373 174.338 174.700 0.018 0.000 1.009 35 T CA -0.695 61.377 62.100 -0.048 0.000 0.989 35 T CB 2.429 71.129 68.868 -0.279 0.000 1.004 35 T HN -0.115 nan 8.240 nan 0.000 0.455 36 V N 3.199 123.007 119.914 -0.175 0.000 2.384 36 V HA 0.409 4.529 4.120 0.000 0.000 0.287 36 V C -1.126 174.782 176.094 -0.310 0.000 1.020 36 V CA -0.913 61.309 62.300 -0.131 0.000 0.850 36 V CB 0.540 32.251 31.823 -0.188 0.000 0.987 36 V HN 0.809 nan 8.190 nan 0.000 0.436 37 Y N 3.824 124.051 120.300 -0.123 0.000 2.323 37 Y HA 0.653 5.203 4.550 0.000 0.000 0.331 37 Y C 0.562 176.335 175.900 -0.211 0.000 1.092 37 Y CA -0.539 57.456 58.100 -0.175 0.000 1.150 37 Y CB 1.592 39.921 38.460 -0.219 0.000 1.200 37 Y HN 0.863 nan 8.280 nan 0.000 0.472 38 C N 1.666 120.906 119.300 -0.101 0.000 3.288 38 C HA 0.658 5.118 4.460 0.000 0.000 0.318 38 C C -3.079 171.757 174.990 -0.258 0.000 1.356 38 C CA -2.846 56.059 59.018 -0.188 0.000 1.359 38 C CB 1.696 29.325 27.740 -0.185 0.000 1.688 38 C HN 0.507 nan 8.230 nan 0.000 0.467 39 P HA 0.214 nan 4.420 nan 0.000 0.265 39 P C 0.676 177.765 177.300 -0.352 0.000 1.193 39 P CA 0.139 62.899 63.100 -0.566 0.000 0.765 39 P CB 0.422 31.468 31.700 -1.090 0.000 0.823 40 R N 3.959 124.351 120.500 -0.181 0.000 2.285 40 R HA -0.134 4.206 4.340 0.000 0.000 0.213 40 R C 1.552 177.880 176.300 0.046 0.000 1.068 40 R CA 1.092 57.128 56.100 -0.107 0.000 1.004 40 R CB -0.903 29.276 30.300 -0.203 0.000 0.873 40 R HN 0.609 nan 8.270 nan 0.000 0.467 41 H N 0.044 119.165 119.070 0.085 0.000 2.563 41 H HA 0.038 4.594 4.556 0.000 0.000 0.272 41 H C 1.567 176.974 175.328 0.131 0.000 1.005 41 H CA 0.650 56.843 56.048 0.242 0.000 1.171 41 H CB -0.028 29.877 29.762 0.239 0.000 1.351 41 H HN 0.133 nan 8.280 nan 0.000 0.602 42 V N 2.647 122.505 119.914 -0.093 0.000 2.568 42 V HA -0.221 3.899 4.120 0.000 0.000 0.253 42 V C 2.346 178.490 176.094 0.083 0.000 1.072 42 V CA 1.712 64.008 62.300 -0.006 0.000 1.084 42 V CB -0.653 31.160 31.823 -0.018 0.000 0.676 42 V HN 0.670 nan 8.190 nan 0.000 0.469 43 I N -2.449 118.210 120.570 0.148 0.000 3.735 43 I HA 0.157 4.328 4.170 0.000 0.000 0.310 43 I C 0.564 176.733 176.117 0.087 0.000 1.270 43 I CA -0.228 61.136 61.300 0.108 0.000 1.207 43 I CB -0.919 37.174 38.000 0.155 0.000 1.013 43 I HN 0.181 nan 8.210 nan 0.000 0.452 44 C N 2.754 122.130 119.300 0.127 0.000 2.369 44 C HA 0.500 4.960 4.460 0.000 0.000 0.358 44 C C 1.386 176.402 174.990 0.044 0.000 1.274 44 C CA -0.231 58.830 59.018 0.072 0.000 1.935 44 C CB 0.850 28.660 27.740 0.115 0.000 2.431 44 C HN 0.612 nan 8.230 nan 0.000 0.545 45 T N 0.605 115.162 114.554 0.006 0.000 2.852 45 T HA 0.528 4.878 4.350 0.000 0.000 0.281 45 T C 1.273 175.974 174.700 0.000 0.000 0.993 45 T CA 0.060 62.161 62.100 0.001 0.000 0.933 45 T CB 0.832 69.691 68.868 -0.015 0.000 1.187 45 T HN 0.742 nan 8.240 nan 0.000 0.559 46 A N 1.077 123.896 122.820 -0.001 0.000 1.859 46 A HA -0.200 4.120 4.320 0.000 0.000 0.218 46 A C 2.276 179.853 177.584 -0.012 0.000 1.209 46 A CA 2.274 54.309 52.037 -0.002 0.000 0.639 46 A CB -1.457 17.542 19.000 -0.002 0.000 0.835 46 A HN 1.037 nan 8.150 nan 0.000 0.450 47 E N -0.406 119.784 120.200 -0.017 0.000 2.273 47 E HA -0.260 4.090 4.350 0.000 0.000 0.198 47 E C 0.719 177.297 176.600 -0.036 0.000 1.002 47 E CA 1.565 57.950 56.400 -0.024 0.000 0.828 47 E CB -0.521 29.165 29.700 -0.024 0.000 0.747 47 E HN 0.635 nan 8.360 nan 0.000 0.491 48 D N 0.944 121.319 120.400 -0.042 0.000 2.183 48 D HA -0.037 4.603 4.640 0.000 0.000 0.205 48 D C 2.055 178.306 176.300 -0.081 0.000 0.962 48 D CA 1.027 54.983 54.000 -0.073 0.000 0.849 48 D CB -0.254 40.493 40.800 -0.089 0.000 0.978 48 D HN 0.333 nan 8.370 nan 0.000 0.488 49 M N 0.328 119.900 119.600 -0.047 0.000 2.358 49 M HA -0.037 4.443 4.480 0.000 0.000 0.264 49 M C 2.205 178.484 176.300 -0.035 0.000 1.064 49 M CA 0.677 55.956 55.300 -0.035 0.000 1.093 49 M CB -0.088 32.501 32.600 -0.018 0.000 1.401 49 M HN -0.055 nan 8.290 nan 0.000 0.440 50 L N -0.141 121.061 121.223 -0.035 0.000 2.093 50 L HA -0.105 4.235 4.340 0.000 0.000 0.208 50 L C 0.573 177.424 176.870 -0.030 0.000 1.085 50 L CA 1.033 55.857 54.840 -0.027 0.000 0.755 50 L CB 0.101 42.146 42.059 -0.023 0.000 0.904 50 L HN 0.418 nan 8.230 nan 0.000 0.435 51 N N -0.597 118.072 118.700 -0.050 0.000 2.679 51 N HA 0.143 4.883 4.740 0.000 0.000 0.240 51 N C -2.680 172.768 175.510 -0.103 0.000 1.537 51 N CA -0.973 52.044 53.050 -0.055 0.000 0.793 51 N CB 0.705 39.169 38.487 -0.039 0.000 1.391 51 N HN -0.108 nan 8.380 nan 0.000 0.524 52 P HA 0.180 nan 4.420 nan 0.000 0.276 52 P C -0.786 176.315 177.300 -0.332 0.000 1.230 52 P CA -0.156 62.726 63.100 -0.362 0.000 0.776 52 P CB 0.787 32.038 31.700 -0.749 0.000 0.888 53 N N 2.796 121.354 118.700 -0.237 0.000 2.589 53 N HA 0.072 4.812 4.740 0.000 0.000 0.232 53 N C 0.444 175.904 175.510 -0.084 0.000 1.015 53 N CA -0.303 52.679 53.050 -0.113 0.000 0.931 53 N CB 0.166 38.628 38.487 -0.041 0.000 1.150 53 N HN 0.275 nan 8.380 nan 0.000 0.512 54 Y N 1.537 121.866 120.300 0.047 0.000 2.293 54 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 54 Y C 2.122 178.057 175.900 0.058 0.000 1.137 54 Y CA 0.943 59.079 58.100 0.060 0.000 1.202 54 Y CB 0.368 38.873 38.460 0.074 0.000 0.990 54 Y HN 0.544 nan 8.280 nan 0.000 0.537 55 E N -0.095 120.220 120.200 0.191 0.000 2.150 55 E HA -0.193 4.157 4.350 0.000 0.000 0.193 55 E C 1.164 177.821 176.600 0.095 0.000 0.985 55 E CA 1.256 57.734 56.400 0.130 0.000 0.814 55 E CB -0.469 29.287 29.700 0.093 0.000 0.752 55 E HN 0.433 nan 8.360 nan 0.000 0.466 56 D N 1.014 121.454 120.400 0.067 0.000 2.097 56 D HA -0.038 4.602 4.640 0.000 0.000 0.197 56 D C 2.169 178.492 176.300 0.039 0.000 0.984 56 D CA 0.782 54.805 54.000 0.038 0.000 0.826 56 D CB -0.126 40.679 40.800 0.009 0.000 0.973 56 D HN 0.130 nan 8.370 nan 0.000 0.460 57 L N -0.199 121.048 121.223 0.039 0.000 2.056 57 L HA -0.115 4.225 4.340 0.000 0.000 0.207 57 L C 2.345 179.262 176.870 0.079 0.000 1.078 57 L CA 0.389 55.251 54.840 0.036 0.000 0.749 57 L CB -0.271 41.800 42.059 0.021 0.000 0.901 57 L HN 0.120 nan 8.230 nan 0.000 0.433 58 L N -0.196 121.111 121.223 0.139 0.000 2.056 58 L HA -0.183 4.157 4.340 0.000 0.000 0.207 58 L C 2.267 179.235 176.870 0.163 0.000 1.078 58 L CA 1.433 56.380 54.840 0.179 0.000 0.749 58 L CB -0.398 41.793 42.059 0.221 0.000 0.901 58 L HN 0.102 nan 8.230 nan 0.000 0.433 59 I N -0.121 120.522 120.570 0.121 0.000 2.657 59 I HA -0.227 3.943 4.170 0.000 0.000 0.261 59 I C 2.176 178.343 176.117 0.083 0.000 1.212 59 I CA 1.301 62.665 61.300 0.105 0.000 1.453 59 I CB -0.581 37.461 38.000 0.070 0.000 1.092 59 I HN 0.263 nan 8.210 nan 0.000 0.452 60 R N -0.225 120.309 120.500 0.056 0.000 2.320 60 R HA 0.078 4.418 4.340 0.000 0.000 0.211 60 R C 0.299 176.593 176.300 -0.009 0.000 0.931 60 R CA 0.072 56.184 56.100 0.018 0.000 1.071 60 R CB 0.063 30.363 30.300 -0.001 0.000 1.025 60 R HN 0.111 nan 8.270 nan 0.000 0.495 61 K N 0.493 120.896 120.400 0.005 0.000 2.259 61 K HA 0.252 4.572 4.320 0.000 0.000 0.249 61 K C -0.529 176.042 176.600 -0.048 0.000 0.942 61 K CA -0.399 55.835 56.287 -0.089 0.000 0.816 61 K CB 1.854 34.276 32.500 -0.129 0.000 1.155 61 K HN -0.052 nan 8.250 nan 0.000 0.428 62 S N 0.938 116.585 115.700 -0.088 0.000 2.689 62 S HA 0.360 4.831 4.470 0.000 0.000 0.306 62 S C 0.604 175.220 174.600 0.028 0.000 1.104 62 S CA -0.788 57.425 58.200 0.022 0.000 0.973 62 S CB 1.177 64.416 63.200 0.064 0.000 1.121 62 S HN 0.532 nan 8.310 nan 0.000 0.523 63 N N 1.122 119.927 118.700 0.174 0.000 2.069 63 N HA -0.216 4.524 4.740 0.000 0.000 0.196 63 N C 1.287 176.958 175.510 0.269 0.000 1.024 63 N CA 1.966 55.165 53.050 0.248 0.000 0.869 63 N CB -1.002 37.599 38.487 0.191 0.000 1.035 63 N HN 0.767 nan 8.380 nan 0.000 0.434 64 H N 0.465 119.564 119.070 0.048 0.000 2.545 64 H HA 0.142 4.698 4.556 0.000 0.000 0.282 64 H C 1.420 176.705 175.328 -0.072 0.000 1.020 64 H CA 0.677 56.724 56.048 -0.001 0.000 1.243 64 H CB -0.088 29.665 29.762 -0.014 0.000 1.377 64 H HN 0.165 nan 8.280 nan 0.000 0.581 65 S N -0.549 115.085 115.700 -0.109 0.000 2.515 65 S HA -0.009 4.462 4.470 0.000 0.000 0.231 65 S C 0.016 174.303 174.600 -0.522 0.000 0.987 65 S CA 0.197 58.165 58.200 -0.386 0.000 0.936 65 S CB -0.006 62.826 63.200 -0.613 0.000 0.766 65 S HN 0.141 nan 8.310 nan 0.000 0.528 66 F N 2.025 121.907 119.950 -0.112 0.000 2.411 66 F HA 0.522 5.049 4.527 0.000 0.000 0.352 66 F C -0.337 175.397 175.800 -0.111 0.000 1.123 66 F CA -1.490 56.441 58.000 -0.114 0.000 1.044 66 F CB 1.185 40.114 39.000 -0.119 0.000 1.135 66 F HN -0.053 nan 8.300 nan 0.000 0.461 67 L N 5.007 126.252 121.223 0.035 0.000 2.280 67 L HA 0.791 5.131 4.340 0.000 0.000 0.287 67 L C -1.279 175.576 176.870 -0.024 0.000 1.023 67 L CA -0.572 54.257 54.840 -0.019 0.000 0.819 67 L CB 1.131 43.150 42.059 -0.067 0.000 1.212 67 L HN 0.300 nan 8.230 nan 0.000 0.420 68 V N 4.985 124.861 119.914 -0.064 0.000 2.435 68 V HA 0.592 4.712 4.120 0.000 0.000 0.290 68 V C -0.210 175.794 176.094 -0.151 0.000 1.030 68 V CA -0.387 61.837 62.300 -0.126 0.000 0.881 68 V CB 1.316 33.014 31.823 -0.207 0.000 0.983 68 V HN 0.951 nan 8.190 nan 0.000 0.445 69 Q N 3.692 123.409 119.800 -0.138 0.000 2.304 69 Q HA 0.772 5.112 4.340 0.000 0.000 0.270 69 Q C -1.055 174.875 176.000 -0.118 0.000 1.035 69 Q CA -0.569 55.162 55.803 -0.120 0.000 0.781 69 Q CB 2.058 30.757 28.738 -0.066 0.000 1.261 69 Q HN 0.900 nan 8.270 nan 0.000 0.444 70 A N 3.383 126.128 122.820 -0.126 0.000 2.285 70 A HA 0.778 5.098 4.320 0.000 0.000 0.310 70 A C 0.733 178.329 177.584 0.021 0.000 1.266 70 A CA 0.254 52.264 52.037 -0.045 0.000 0.832 70 A CB 0.481 19.426 19.000 -0.092 0.000 1.163 70 A HN 1.397 nan 8.150 nan 0.000 0.499 71 G N 3.351 112.176 108.800 0.042 0.000 2.574 71 G HA2 -0.412 3.548 3.960 0.000 0.000 0.301 71 G HA3 -0.412 3.548 3.960 0.000 0.000 0.301 71 G C 0.514 175.426 174.900 0.020 0.000 1.166 71 G CA 1.023 46.148 45.100 0.042 0.000 0.971 71 G HN 1.645 nan 8.290 nan 0.000 0.542 72 N N -0.757 117.953 118.700 0.018 0.000 2.187 72 N HA 0.437 5.177 4.740 0.000 0.000 0.212 72 N C -0.173 175.336 175.510 -0.003 0.000 1.152 72 N CA 0.107 53.161 53.050 0.007 0.000 0.872 72 N CB 1.261 39.756 38.487 0.013 0.000 1.025 72 N HN 0.524 nan 8.380 nan 0.000 0.514 73 V N 2.206 122.115 119.914 -0.007 0.000 2.370 73 V HA 0.172 4.292 4.120 0.000 0.000 0.279 73 V C -0.330 175.729 176.094 -0.059 0.000 1.029 73 V CA -0.863 61.426 62.300 -0.019 0.000 0.870 73 V CB 1.280 33.105 31.823 0.002 0.000 0.984 73 V HN 0.265 nan 8.190 nan 0.000 0.451 74 Q N 5.219 124.985 119.800 -0.056 0.000 2.304 74 Q HA 0.461 4.801 4.340 0.000 0.000 0.260 74 Q C -0.681 175.256 176.000 -0.106 0.000 0.965 74 Q CA -0.169 55.585 55.803 -0.081 0.000 0.898 74 Q CB 1.454 30.159 28.738 -0.055 0.000 1.196 74 Q HN 0.579 nan 8.270 nan 0.000 0.402 75 L N 2.185 123.302 121.223 -0.177 0.000 2.312 75 L HA 0.456 4.796 4.340 0.000 0.000 0.281 75 L C 0.580 177.374 176.870 -0.128 0.000 1.070 75 L CA -0.693 54.021 54.840 -0.210 0.000 0.805 75 L CB 0.937 42.740 42.059 -0.426 0.000 1.174 75 L HN 0.430 nan 8.230 nan 0.000 0.434 76 R N 1.384 121.840 120.500 -0.075 0.000 2.308 76 R HA 0.395 4.735 4.340 0.000 0.000 0.305 76 R C -0.899 175.383 176.300 -0.031 0.000 1.053 76 R CA -0.488 55.600 56.100 -0.020 0.000 0.957 76 R CB 1.232 31.536 30.300 0.007 0.000 1.022 76 R HN 0.389 nan 8.270 nan 0.000 0.461 77 V N 7.100 127.016 119.914 0.004 0.000 2.461 77 V HA 0.115 4.235 4.120 0.000 0.000 0.275 77 V C 1.114 177.225 176.094 0.027 0.000 1.047 77 V CA -0.027 62.271 62.300 -0.004 0.000 0.955 77 V CB 1.098 32.937 31.823 0.027 0.000 0.988 77 V HN 0.792 nan 8.190 nan 0.000 0.471 78 I N 1.435 122.008 120.570 0.006 0.000 4.147 78 I HA 0.729 4.899 4.170 0.000 0.000 0.329 78 I C 0.554 176.681 176.117 0.016 0.000 1.424 78 I CA -0.083 61.225 61.300 0.013 0.000 1.127 78 I CB 0.783 38.782 38.000 -0.002 0.000 1.128 78 I HN 0.627 nan 8.210 nan 0.000 0.417 79 G N 1.774 110.586 108.800 0.019 0.000 2.655 79 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 79 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 79 G C -1.703 173.199 174.900 0.003 0.000 1.485 79 G CA -0.447 44.652 45.100 -0.002 0.000 0.869 79 G HN 0.454 nan 8.290 nan 0.000 0.540 80 H N -1.294 117.711 119.070 -0.108 0.000 3.012 80 H HA 0.872 5.428 4.556 0.000 0.000 0.367 80 H C -0.695 174.564 175.328 -0.114 0.000 1.211 80 H CA -0.469 55.469 56.048 -0.182 0.000 1.139 80 H CB 1.839 31.453 29.762 -0.247 0.000 1.838 80 H HN 1.301 nan 8.280 nan 0.000 0.550 81 S N 2.343 117.967 115.700 -0.127 0.000 2.611 81 S HA 0.469 4.939 4.470 0.000 0.000 0.268 81 S C -1.134 173.433 174.600 -0.055 0.000 1.156 81 S CA -1.089 57.039 58.200 -0.119 0.000 0.817 81 S CB 2.243 65.365 63.200 -0.130 0.000 1.122 81 S HN 0.837 nan 8.310 nan 0.000 0.466 82 M N 1.786 121.369 119.600 -0.029 0.000 2.311 82 M HA 0.538 5.018 4.480 0.000 0.000 0.325 82 M C -1.354 174.931 176.300 -0.025 0.000 1.061 82 M CA -0.218 55.070 55.300 -0.019 0.000 0.957 82 M CB 1.860 34.470 32.600 0.017 0.000 1.646 82 M HN 0.865 nan 8.290 nan 0.000 0.434 83 Q N 4.692 124.474 119.800 -0.031 0.000 2.320 83 Q HA 0.326 4.666 4.340 0.000 0.000 0.268 83 Q C -0.476 175.500 176.000 -0.040 0.000 1.023 83 Q CA -0.468 55.322 55.803 -0.021 0.000 0.744 83 Q CB 0.910 29.650 28.738 0.004 0.000 1.246 83 Q HN 1.083 nan 8.270 nan 0.000 0.462 84 N N 1.494 120.172 118.700 -0.038 0.000 1.194 84 N HA -0.300 4.440 4.740 0.000 0.000 0.131 84 N C 0.259 175.724 175.510 -0.075 0.000 0.688 84 N CA 1.972 54.993 53.050 -0.050 0.000 0.927 84 N CB -1.196 37.253 38.487 -0.064 0.000 1.224 84 N HN 0.726 nan 8.380 nan 0.000 0.529 85 C N 1.602 120.845 119.300 -0.095 0.000 2.625 85 C HA 0.443 4.904 4.460 0.000 0.000 0.285 85 C C 0.986 175.944 174.990 -0.054 0.000 1.279 85 C CA -0.433 58.524 59.018 -0.102 0.000 1.698 85 C CB -1.639 26.046 27.740 -0.093 0.000 1.821 85 C HN 0.166 nan 8.230 nan 0.000 0.600 86 L N 0.457 121.636 121.223 -0.073 0.000 2.322 86 L HA 0.577 4.917 4.340 0.000 0.000 0.269 86 L C -0.404 176.420 176.870 -0.078 0.000 1.012 86 L CA -0.570 54.231 54.840 -0.064 0.000 0.815 86 L CB 1.447 43.478 42.059 -0.046 0.000 1.295 86 L HN 0.031 nan 8.230 nan 0.000 0.438 87 L N 2.089 123.249 121.223 -0.104 0.000 2.309 87 L HA 0.510 4.850 4.340 0.000 0.000 0.282 87 L C -0.284 176.471 176.870 -0.191 0.000 1.036 87 L CA -0.637 54.121 54.840 -0.136 0.000 0.806 87 L CB 1.395 43.346 42.059 -0.181 0.000 1.220 87 L HN 0.511 nan 8.230 nan 0.000 0.429 88 R N 4.353 124.719 120.500 -0.224 0.000 2.288 88 R HA 0.567 4.907 4.340 0.000 0.000 0.326 88 R C -1.246 174.863 176.300 -0.318 0.000 0.959 88 R CA -0.594 55.294 56.100 -0.353 0.000 0.834 88 R CB 1.340 31.467 30.300 -0.289 0.000 1.157 88 R HN 0.495 nan 8.270 nan 0.000 0.470 89 L N 3.062 124.067 121.223 -0.363 0.000 2.287 89 L HA 0.438 4.778 4.340 0.000 0.000 0.287 89 L C 0.236 176.965 176.870 -0.236 0.000 1.022 89 L CA -0.687 53.963 54.840 -0.317 0.000 0.814 89 L CB 1.505 43.323 42.059 -0.401 0.000 1.217 89 L HN 0.329 nan 8.230 nan 0.000 0.420 90 K N 3.630 123.934 120.400 -0.160 0.000 2.234 90 K HA 0.524 4.844 4.320 0.000 0.000 0.282 90 K C -0.672 175.881 176.600 -0.078 0.000 1.039 90 K CA -0.393 55.834 56.287 -0.101 0.000 0.928 90 K CB 1.549 34.007 32.500 -0.071 0.000 1.039 90 K HN 0.501 nan 8.250 nan 0.000 0.470 91 V N 0.494 120.378 119.914 -0.050 0.000 3.019 91 V HA 0.300 4.420 4.120 0.000 0.000 0.317 91 V C 0.705 176.803 176.094 0.006 0.000 1.094 91 V CA -0.596 61.670 62.300 -0.056 0.000 1.000 91 V CB 1.648 33.372 31.823 -0.165 0.000 1.060 91 V HN 0.854 nan 8.190 nan 0.000 0.443 92 D N 0.032 120.431 120.400 -0.001 0.000 2.348 92 D HA 0.015 4.655 4.640 0.000 0.000 0.216 92 D C 0.618 176.961 176.300 0.071 0.000 0.970 92 D CA 0.723 54.739 54.000 0.027 0.000 0.889 92 D CB -0.172 40.636 40.800 0.013 0.000 0.912 92 D HN 0.637 nan 8.370 nan 0.000 0.524 93 T N -0.218 114.412 114.554 0.127 0.000 2.824 93 T HA 0.417 4.767 4.350 0.000 0.000 0.282 93 T C -0.832 174.112 174.700 0.407 0.000 0.993 93 T CA -0.799 61.443 62.100 0.237 0.000 0.967 93 T CB 1.924 70.951 68.868 0.265 0.000 0.960 93 T HN 0.030 nan 8.240 nan 0.000 0.441 94 S N 2.772 118.621 115.700 0.249 0.000 2.480 94 S HA 0.316 4.786 4.470 0.000 0.000 0.286 94 S C 0.011 174.564 174.600 -0.078 0.000 1.180 94 S CA -0.791 57.492 58.200 0.137 0.000 1.075 94 S CB 0.277 63.508 63.200 0.052 0.000 0.996 94 S HN 0.623 nan 8.310 nan 0.000 0.487 95 N N 5.083 123.448 118.700 -0.557 0.000 2.438 95 N HA 0.247 4.987 4.740 0.000 0.000 0.267 95 N C -1.810 173.372 175.510 -0.548 0.000 1.222 95 N CA -1.861 50.485 53.050 -1.174 0.000 0.930 95 N CB 1.186 38.455 38.487 -2.030 0.000 1.083 95 N HN 0.377 nan 8.380 nan 0.000 0.476 96 P HA -0.024 nan 4.420 nan 0.000 0.226 96 P C 0.024 177.221 177.300 -0.171 0.000 1.153 96 P CA 1.209 64.200 63.100 -0.182 0.000 0.777 96 P CB 0.294 31.936 31.700 -0.096 0.000 0.794 97 K N -1.375 118.882 120.400 -0.239 0.000 2.372 97 K HA 0.142 4.462 4.320 0.000 0.000 0.200 97 K C 0.105 176.605 176.600 -0.168 0.000 1.022 97 K CA 0.006 56.195 56.287 -0.163 0.000 1.125 97 K CB -0.057 32.365 32.500 -0.130 0.000 0.855 97 K HN -0.008 nan 8.250 nan 0.000 0.524 98 T N 4.510 118.929 114.554 -0.226 0.000 2.822 98 T HA 0.025 4.375 4.350 0.000 0.000 0.288 98 T C -2.030 172.648 174.700 -0.036 0.000 0.991 98 T CA -0.709 61.295 62.100 -0.161 0.000 1.176 98 T CB 0.280 69.063 68.868 -0.143 0.000 0.951 98 T HN 0.125 nan 8.240 nan 0.000 0.526 99 P HA 0.310 nan 4.420 nan 0.000 0.280 99 P C -0.212 177.183 177.300 0.158 0.000 1.272 99 P CA -0.887 62.249 63.100 0.059 0.000 0.819 99 P CB 0.801 32.518 31.700 0.029 0.000 1.122 100 K N 0.856 121.301 120.400 0.075 0.000 2.491 100 K HA 0.075 4.395 4.320 0.000 0.000 0.279 100 K C -0.272 176.394 176.600 0.111 0.000 1.026 100 K CA 0.961 57.273 56.287 0.042 0.000 1.070 100 K CB -0.338 32.151 32.500 -0.017 0.000 0.887 100 K HN 0.555 nan 8.250 nan 0.000 0.481 101 Y N -0.031 120.237 120.300 -0.054 0.000 2.670 101 Y HA 0.530 5.080 4.550 0.000 0.000 0.334 101 Y C -1.319 174.531 175.900 -0.082 0.000 1.185 101 Y CA -1.404 56.672 58.100 -0.040 0.000 1.053 101 Y CB 1.253 39.800 38.460 0.146 0.000 1.298 101 Y HN 0.497 nan 8.280 nan 0.000 0.459 102 K N 1.082 121.504 120.400 0.037 0.000 2.533 102 K HA 0.598 4.918 4.320 0.000 0.000 0.272 102 K C -2.100 174.650 176.600 0.251 0.000 0.985 102 K CA -0.857 55.373 56.287 -0.095 0.000 0.876 102 K CB 2.413 34.841 32.500 -0.119 0.000 1.452 102 K HN 0.702 nan 8.250 nan 0.000 0.439 103 F N 1.411 121.444 119.950 0.137 0.000 2.420 103 F HA 0.478 5.005 4.527 0.000 0.000 0.342 103 F C 0.232 176.068 175.800 0.061 0.000 1.113 103 F CA -1.211 56.860 58.000 0.118 0.000 1.059 103 F CB 2.217 41.247 39.000 0.050 0.000 1.128 103 F HN 0.357 nan 8.300 nan 0.000 0.475 104 V N 2.041 122.116 119.914 0.269 0.000 2.925 104 V HA 0.624 4.744 4.120 0.000 0.000 0.311 104 V C -1.159 175.027 176.094 0.154 0.000 1.104 104 V CA -1.120 61.275 62.300 0.157 0.000 0.954 104 V CB 2.063 33.946 31.823 0.100 0.000 1.022 104 V HN 0.872 nan 8.190 nan 0.000 0.427 105 R N 3.919 124.499 120.500 0.133 0.000 2.255 105 R HA 0.717 5.057 4.340 0.000 0.000 0.326 105 R C -0.061 176.382 176.300 0.238 0.000 0.986 105 R CA -0.545 55.667 56.100 0.186 0.000 0.847 105 R CB 1.093 31.439 30.300 0.076 0.000 1.111 105 R HN 0.958 nan 8.270 nan 0.000 0.452 106 I N -0.188 120.581 120.570 0.332 0.000 3.062 106 I HA 0.428 4.598 4.170 0.000 0.000 0.318 106 I C -0.427 175.833 176.117 0.240 0.000 1.026 106 I CA -1.137 60.278 61.300 0.190 0.000 1.096 106 I CB 1.323 39.360 38.000 0.062 0.000 1.348 106 I HN 0.401 nan 8.210 nan 0.000 0.543 107 Q N 0.819 120.713 119.800 0.157 0.000 2.297 107 Q HA 0.533 4.873 4.340 0.000 0.000 0.268 107 Q C -2.517 173.568 176.000 0.143 0.000 1.045 107 Q CA -1.978 53.929 55.803 0.174 0.000 0.861 107 Q CB 1.324 30.149 28.738 0.146 0.000 1.344 107 Q HN 0.417 nan 8.270 nan 0.000 0.452 108 P HA 0.018 nan 4.420 nan 0.000 0.265 108 P C 0.605 177.944 177.300 0.065 0.000 1.187 108 P CA 1.303 64.456 63.100 0.088 0.000 0.766 108 P CB 0.339 32.071 31.700 0.053 0.000 0.820 109 G N 1.152 109.969 108.800 0.027 0.000 2.241 109 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 109 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 109 G C 0.045 174.967 174.900 0.036 0.000 0.998 109 G CA -0.265 44.843 45.100 0.014 0.000 0.621 109 G HN 0.622 nan 8.290 nan 0.000 0.519 110 Q N 1.084 120.922 119.800 0.064 0.000 2.312 110 Q HA 0.556 4.896 4.340 0.000 0.000 0.236 110 Q C 0.441 176.492 176.000 0.086 0.000 0.965 110 Q CA 0.396 56.249 55.803 0.083 0.000 0.894 110 Q CB 1.083 29.870 28.738 0.081 0.000 1.225 110 Q HN 0.561 nan 8.270 nan 0.000 0.478 111 T N -1.563 113.037 114.554 0.077 0.000 2.940 111 T HA 0.831 5.182 4.350 0.000 0.000 0.288 111 T C -0.545 174.229 174.700 0.122 0.000 1.045 111 T CA -0.771 61.303 62.100 -0.044 0.000 1.018 111 T CB 0.967 69.769 68.868 -0.108 0.000 1.151 111 T HN 0.619 nan 8.240 nan 0.000 0.529 112 F N -2.526 117.359 119.950 -0.109 0.000 2.799 112 F HA 0.676 5.203 4.527 0.000 0.000 0.316 112 F C -1.122 174.536 175.800 -0.236 0.000 1.155 112 F CA -1.287 56.636 58.000 -0.127 0.000 0.916 112 F CB 0.622 39.546 39.000 -0.128 0.000 1.294 112 F HN 0.612 nan 8.300 nan 0.000 0.447 113 S N 0.911 116.498 115.700 -0.189 0.000 2.585 113 S HA 0.776 5.246 4.470 0.000 0.000 0.277 113 S C -0.836 173.566 174.600 -0.330 0.000 1.241 113 S CA -0.747 57.195 58.200 -0.431 0.000 1.041 113 S CB 1.821 64.668 63.200 -0.589 0.000 0.987 113 S HN 0.580 nan 8.310 nan 0.000 0.512 114 V N 3.121 122.820 119.914 -0.359 0.000 2.487 114 V HA 0.372 4.492 4.120 0.000 0.000 0.298 114 V C -0.787 175.209 176.094 -0.163 0.000 1.028 114 V CA -0.724 61.451 62.300 -0.208 0.000 0.860 114 V CB 1.578 33.050 31.823 -0.584 0.000 0.991 114 V HN 0.699 nan 8.190 nan 0.000 0.427 115 L N 5.608 126.952 121.223 0.202 0.000 2.259 115 L HA 0.732 5.072 4.340 0.000 0.000 0.288 115 L C 0.542 177.497 176.870 0.140 0.000 1.051 115 L CA -0.023 54.926 54.840 0.181 0.000 0.824 115 L CB 0.669 42.884 42.059 0.261 0.000 1.206 115 L HN 0.744 nan 8.230 nan 0.000 0.429 116 A N 4.991 127.880 122.820 0.115 0.000 2.362 116 A HA 0.592 4.912 4.320 0.000 0.000 0.276 116 A C -0.350 177.279 177.584 0.076 0.000 1.153 116 A CA -0.323 51.821 52.037 0.180 0.000 0.813 116 A CB -0.035 19.131 19.000 0.277 0.000 1.081 116 A HN 0.802 nan 8.150 nan 0.000 0.507 117 C N 1.064 120.278 119.300 -0.144 0.000 2.802 117 C HA 0.783 5.243 4.460 0.000 0.000 0.307 117 C C -1.119 173.497 174.990 -0.623 0.000 1.222 117 C CA -0.674 58.239 59.018 -0.176 0.000 1.580 117 C CB 0.918 28.620 27.740 -0.062 0.000 2.119 117 C HN 0.793 nan 8.230 nan 0.000 0.479 118 Y N 1.200 121.553 120.300 0.088 0.000 2.386 118 Y HA 0.364 4.914 4.550 0.000 0.000 0.334 118 Y C 0.532 176.462 175.900 0.050 0.000 1.002 118 Y CA -0.627 57.516 58.100 0.072 0.000 1.068 118 Y CB 0.913 39.418 38.460 0.075 0.000 1.203 118 Y HN 0.821 nan 8.280 nan 0.000 0.443 119 N N 1.957 120.734 118.700 0.127 0.000 2.714 119 N HA -0.224 4.517 4.740 0.000 0.000 0.253 119 N C 1.026 176.567 175.510 0.050 0.000 1.024 119 N CA 1.072 54.167 53.050 0.076 0.000 0.726 119 N CB -1.021 37.518 38.487 0.087 0.000 0.908 119 N HN 1.274 nan 8.380 nan 0.000 0.542 120 G N -1.166 107.649 108.800 0.023 0.000 2.180 120 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 120 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 120 G C 0.029 174.956 174.900 0.045 0.000 0.989 120 G CA 0.798 45.910 45.100 0.019 0.000 0.692 120 G HN 0.559 nan 8.290 nan 0.000 0.526 121 S N 1.605 117.349 115.700 0.073 0.000 2.448 121 S HA 0.550 5.021 4.470 0.000 0.000 0.320 121 S C -2.116 172.552 174.600 0.114 0.000 1.071 121 S CA -1.028 57.228 58.200 0.094 0.000 1.113 121 S CB 1.783 65.047 63.200 0.107 0.000 0.972 121 S HN 0.160 nan 8.310 nan 0.000 0.465 122 P HA 0.037 nan 4.420 nan 0.000 0.262 122 P C 0.236 177.620 177.300 0.139 0.000 1.182 122 P CA 0.330 63.494 63.100 0.107 0.000 0.761 122 P CB 0.779 32.532 31.700 0.089 0.000 0.795 123 S N 2.061 117.867 115.700 0.177 0.000 2.631 123 S HA 0.426 4.896 4.470 0.000 0.000 0.246 123 S C 0.461 175.167 174.600 0.176 0.000 1.068 123 S CA 0.560 58.882 58.200 0.204 0.000 0.995 123 S CB 0.131 63.538 63.200 0.345 0.000 0.944 123 S HN 0.570 nan 8.310 nan 0.000 0.529 124 G N 0.275 109.181 108.800 0.177 0.000 2.632 124 G HA2 0.530 4.491 3.960 0.000 0.000 0.292 124 G HA3 0.530 4.491 3.960 0.000 0.000 0.292 124 G C -2.185 172.802 174.900 0.145 0.000 1.465 124 G CA -0.067 45.131 45.100 0.163 0.000 0.824 124 G HN 0.710 nan 8.290 nan 0.000 0.509 125 V N 1.244 121.235 119.914 0.128 0.000 2.735 125 V HA 0.949 5.069 4.120 0.000 0.000 0.310 125 V C -1.152 174.986 176.094 0.073 0.000 1.061 125 V CA -0.748 61.585 62.300 0.054 0.000 0.913 125 V CB 1.424 33.305 31.823 0.096 0.000 1.005 125 V HN 1.306 nan 8.190 nan 0.000 0.428 126 Y N 2.732 122.994 120.300 -0.063 0.000 2.705 126 Y HA 0.815 5.365 4.550 0.000 0.000 0.332 126 Y C -0.947 174.828 175.900 -0.209 0.000 1.221 126 Y CA -1.323 56.692 58.100 -0.142 0.000 1.059 126 Y CB 1.472 39.824 38.460 -0.180 0.000 1.298 126 Y HN 0.557 nan 8.280 nan 0.000 0.459 127 Q N 0.845 120.623 119.800 -0.036 0.000 2.316 127 Q HA 0.751 5.091 4.340 0.000 0.000 0.264 127 Q C -1.634 174.211 176.000 -0.259 0.000 0.987 127 Q CA -0.155 55.505 55.803 -0.239 0.000 0.852 127 Q CB 1.712 30.295 28.738 -0.258 0.000 1.287 127 Q HN 0.915 nan 8.270 nan 0.000 0.448 128 C N 1.703 120.698 119.300 -0.508 0.000 3.213 128 C HA 1.037 5.497 4.460 0.000 0.000 0.319 128 C C -0.814 173.762 174.990 -0.690 0.000 1.386 128 C CA -0.559 58.120 59.018 -0.566 0.000 1.494 128 C CB 1.830 29.123 27.740 -0.744 0.000 1.905 128 C HN 0.937 nan 8.230 nan 0.000 0.456 129 A N 0.849 123.366 122.820 -0.505 0.000 2.401 129 A HA 0.785 5.105 4.320 0.000 0.000 0.310 129 A C -0.686 176.777 177.584 -0.202 0.000 1.075 129 A CA -0.415 51.417 52.037 -0.342 0.000 0.746 129 A CB 0.992 19.859 19.000 -0.222 0.000 1.277 129 A HN 0.863 nan 8.150 nan 0.000 0.425 130 M N 2.850 122.442 119.600 -0.014 0.000 2.251 130 M HA 0.242 4.722 4.480 0.000 0.000 0.346 130 M C 0.290 176.583 176.300 -0.013 0.000 1.499 130 M CA -0.281 55.039 55.300 0.033 0.000 1.128 130 M CB -0.328 32.295 32.600 0.038 0.000 1.809 130 M HN 0.604 nan 8.290 nan 0.000 0.464 131 R N 5.854 126.345 120.500 -0.015 0.000 2.679 131 R HA 0.234 4.574 4.340 0.000 0.000 0.269 131 R C -1.742 174.507 176.300 -0.085 0.000 1.076 131 R CA -2.018 54.055 56.100 -0.045 0.000 1.160 131 R CB -0.827 29.458 30.300 -0.025 0.000 1.054 131 R HN 0.446 nan 8.270 nan 0.000 0.507 132 P HA -0.138 nan 4.420 nan 0.000 0.218 132 P C 0.466 177.551 177.300 -0.357 0.000 1.146 132 P CA 1.320 64.317 63.100 -0.172 0.000 0.813 132 P CB 0.140 31.786 31.700 -0.090 0.000 0.778 133 N N -1.755 116.814 118.700 -0.218 0.000 2.313 133 N HA -0.092 4.648 4.740 0.000 0.000 0.207 133 N C 0.043 175.525 175.510 -0.048 0.000 1.141 133 N CA -0.108 52.839 53.050 -0.173 0.000 0.830 133 N CB -1.243 37.268 38.487 0.039 0.000 1.008 133 N HN 0.240 nan 8.380 nan 0.000 0.481 134 H N -2.180 117.011 119.070 0.202 0.000 3.237 134 H HA -0.156 4.400 4.556 0.000 0.000 0.231 134 H C -0.121 175.459 175.328 0.419 0.000 1.148 134 H CA 1.258 57.481 56.048 0.291 0.000 1.155 134 H CB -2.635 27.295 29.762 0.281 0.000 1.210 134 H HN 0.632 nan 8.280 nan 0.000 0.317 135 T N -0.673 114.104 114.554 0.372 0.000 2.897 135 T HA 0.699 5.049 4.350 0.000 0.000 0.278 135 T C 0.961 175.777 174.700 0.193 0.000 0.981 135 T CA -0.481 61.800 62.100 0.302 0.000 0.973 135 T CB 2.560 71.539 68.868 0.184 0.000 1.092 135 T HN 0.411 nan 8.240 nan 0.000 0.543 136 I N -2.206 118.485 120.570 0.202 0.000 2.689 136 I HA 0.588 4.759 4.170 0.000 0.000 0.299 136 I C -0.788 175.415 176.117 0.144 0.000 1.059 136 I CA -1.416 59.951 61.300 0.112 0.000 1.055 136 I CB 2.254 40.283 38.000 0.049 0.000 1.243 136 I HN 0.521 nan 8.210 nan 0.000 0.425 137 K N 4.857 125.280 120.400 0.039 0.000 2.184 137 K HA 0.439 4.759 4.320 0.000 0.000 0.259 137 K C 0.169 176.784 176.600 0.026 0.000 1.119 137 K CA -0.300 56.008 56.287 0.036 0.000 0.991 137 K CB 1.113 33.579 32.500 -0.057 0.000 1.522 137 K HN 0.902 nan 8.250 nan 0.000 0.405 138 G N 0.324 109.265 108.800 0.235 0.000 2.671 138 G HA2 0.307 4.267 3.960 0.000 0.000 0.275 138 G HA3 0.307 4.267 3.960 0.000 0.000 0.275 138 G C -0.941 173.758 174.900 -0.334 0.000 1.368 138 G CA -0.481 44.515 45.100 -0.173 0.000 1.044 138 G HN 0.308 nan 8.290 nan 0.000 0.543 139 S N -0.773 114.419 115.700 -0.848 0.000 2.776 139 S HA 0.711 5.181 4.470 0.000 0.000 0.284 139 S C -1.597 172.639 174.600 -0.606 0.000 1.160 139 S CA -0.610 57.253 58.200 -0.562 0.000 1.051 139 S CB -0.085 62.736 63.200 -0.631 0.000 1.037 139 S HN 0.356 nan 8.310 nan 0.000 0.485 140 F N 3.672 123.581 119.950 -0.067 0.000 2.628 140 F HA 0.540 5.067 4.527 0.000 0.000 0.309 140 F C -0.374 175.534 175.800 0.179 0.000 1.108 140 F CA -0.985 57.007 58.000 -0.014 0.000 0.971 140 F CB 1.509 40.281 39.000 -0.380 0.000 1.279 140 F HN 0.258 nan 8.300 nan 0.000 0.441 141 L N 0.702 122.244 121.223 0.532 0.000 2.267 141 L HA 0.490 4.830 4.340 0.000 0.000 0.264 141 L C -0.493 176.633 176.870 0.426 0.000 1.021 141 L CA -1.338 53.734 54.840 0.386 0.000 0.861 141 L CB 1.465 43.657 42.059 0.221 0.000 1.443 141 L HN 0.524 nan 8.230 nan 0.000 0.475 142 N N 0.048 118.924 118.700 0.292 0.000 2.447 142 N HA 0.294 5.034 4.740 0.000 0.000 0.263 142 N C 0.536 176.250 175.510 0.339 0.000 1.226 142 N CA 1.562 54.764 53.050 0.253 0.000 0.906 142 N CB 0.690 39.274 38.487 0.161 0.000 1.060 142 N HN 0.765 nan 8.380 nan 0.000 0.468 143 G N 1.299 110.266 108.800 0.279 0.000 2.218 143 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 143 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 143 G C 0.955 175.886 174.900 0.052 0.000 0.994 143 G CA 0.447 45.702 45.100 0.258 0.000 0.637 143 G HN 0.810 nan 8.290 nan 0.000 0.505 144 S N -0.213 115.486 115.700 -0.002 0.000 2.474 144 S HA 0.085 4.555 4.470 0.000 0.000 0.235 144 S C 1.724 176.243 174.600 -0.135 0.000 0.997 144 S CA 0.941 58.978 58.200 -0.271 0.000 0.949 144 S CB -1.139 62.009 63.200 -0.087 0.000 0.766 144 S HN 1.783 nan 8.310 nan 0.000 0.517 145 C N 1.342 120.629 119.300 -0.022 0.000 2.657 145 C HA 0.716 5.177 4.460 0.000 0.000 0.420 145 C C 1.986 176.863 174.990 -0.189 0.000 1.323 145 C CA -0.255 58.709 59.018 -0.091 0.000 1.894 145 C CB -0.627 27.095 27.740 -0.029 0.000 2.681 145 C HN 1.077 nan 8.230 nan 0.000 0.613 146 G N 2.224 110.863 108.800 -0.269 0.000 2.217 146 G HA2 -0.206 3.754 3.960 0.000 0.000 0.246 146 G HA3 -0.206 3.754 3.960 0.000 0.000 0.246 146 G C 0.245 175.065 174.900 -0.133 0.000 0.990 146 G CA 0.245 45.203 45.100 -0.238 0.000 0.627 146 G HN 1.089 nan 8.290 nan 0.000 0.522 147 S N -0.079 115.575 115.700 -0.077 0.000 2.573 147 S HA 0.485 4.955 4.470 0.000 0.000 0.277 147 S C 0.598 175.272 174.600 0.123 0.000 1.346 147 S CA 0.318 58.541 58.200 0.038 0.000 1.034 147 S CB 1.749 65.021 63.200 0.119 0.000 0.879 147 S HN 1.638 nan 8.310 nan 0.000 0.528 148 V N -0.408 119.634 119.914 0.213 0.000 2.769 148 V HA 0.996 5.116 4.120 0.000 0.000 0.312 148 V C 0.246 176.648 176.094 0.514 0.000 1.061 148 V CA -0.842 61.638 62.300 0.300 0.000 0.931 148 V CB 1.477 33.433 31.823 0.222 0.000 1.010 148 V HN 0.859 nan 8.190 nan 0.000 0.433 149 G N 2.539 111.658 108.800 0.532 0.000 2.400 149 G HA2 0.861 4.821 3.960 0.000 0.000 0.333 149 G HA3 0.861 4.821 3.960 0.000 0.000 0.333 149 G C -1.197 173.953 174.900 0.416 0.000 1.143 149 G CA -0.668 44.712 45.100 0.466 0.000 0.914 149 G HN 1.517 nan 8.290 nan 0.000 0.480 150 F N -0.966 119.077 119.950 0.155 0.000 2.741 150 F HA 0.630 5.157 4.527 0.000 0.000 0.313 150 F C -0.998 174.801 175.800 -0.002 0.000 1.153 150 F CA -1.565 56.417 58.000 -0.031 0.000 0.931 150 F CB 1.413 40.265 39.000 -0.247 0.000 1.335 150 F HN 0.341 nan 8.300 nan 0.000 0.460 151 N N 0.871 119.504 118.700 -0.110 0.000 2.312 151 N HA 0.638 5.378 4.740 0.000 0.000 0.296 151 N C -1.595 173.571 175.510 -0.573 0.000 1.193 151 N CA -0.557 52.214 53.050 -0.464 0.000 0.773 151 N CB 2.970 41.346 38.487 -0.185 0.000 1.435 151 N HN 0.576 nan 8.380 nan 0.000 0.484 152 I N 0.745 120.584 120.570 -1.218 0.000 2.404 152 I HA 0.299 4.469 4.170 0.000 0.000 0.293 152 I C -0.742 175.182 176.117 -0.321 0.000 0.992 152 I CA -0.622 60.318 61.300 -0.601 0.000 1.149 152 I CB 1.636 39.340 38.000 -0.493 0.000 1.315 152 I HN 0.216 nan 8.210 nan 0.000 0.446 153 D N 7.157 127.516 120.400 -0.068 0.000 2.421 153 D HA 0.321 4.961 4.640 0.000 0.000 0.254 153 D C -0.233 176.275 176.300 0.348 0.000 1.238 153 D CA -0.273 53.837 54.000 0.182 0.000 0.919 153 D CB 1.487 42.375 40.800 0.147 0.000 1.152 153 D HN 0.602 nan 8.370 nan 0.000 0.552 154 Y N 1.534 121.827 120.300 -0.011 0.000 2.852 154 Y HA -0.444 4.106 4.550 0.000 0.000 0.469 154 Y C 1.236 177.127 175.900 -0.015 0.000 1.171 154 Y CA 1.670 59.769 58.100 -0.001 0.000 2.627 154 Y CB -1.048 37.410 38.460 -0.004 0.000 1.196 154 Y HN 0.464 nan 8.280 nan 0.000 0.624 155 D N -0.575 119.933 120.400 0.180 0.000 2.395 155 D HA 0.346 4.986 4.640 0.000 0.000 0.213 155 D C -0.422 175.894 176.300 0.026 0.000 1.110 155 D CA 0.487 54.531 54.000 0.075 0.000 0.835 155 D CB 0.836 41.675 40.800 0.065 0.000 0.965 155 D HN 0.409 nan 8.370 nan 0.000 0.505 156 C N 0.895 120.205 119.300 0.017 0.000 2.441 156 C HA 0.594 5.054 4.460 0.000 0.000 0.318 156 C C -0.589 174.351 174.990 -0.083 0.000 1.222 156 C CA -0.584 58.416 59.018 -0.030 0.000 1.474 156 C CB 0.832 28.549 27.740 -0.039 0.000 2.125 156 C HN 0.132 nan 8.230 nan 0.000 0.479 157 V N 6.331 126.172 119.914 -0.121 0.000 2.385 157 V HA 0.317 4.437 4.120 0.000 0.000 0.269 157 V C 0.502 176.432 176.094 -0.274 0.000 1.043 157 V CA 0.201 62.333 62.300 -0.279 0.000 0.906 157 V CB 1.335 32.857 31.823 -0.502 0.000 0.995 157 V HN 0.958 nan 8.190 nan 0.000 0.467 158 S N 5.992 121.565 115.700 -0.212 0.000 2.411 158 S HA 0.528 4.998 4.470 0.000 0.000 0.294 158 S C -0.372 174.181 174.600 -0.079 0.000 1.115 158 S CA -0.305 57.848 58.200 -0.078 0.000 1.071 158 S CB -0.062 63.124 63.200 -0.024 0.000 0.967 158 S HN 0.441 nan 8.310 nan 0.000 0.488 159 F N 2.061 122.153 119.950 0.238 0.000 2.438 159 F HA 0.238 4.765 4.527 0.000 0.000 0.356 159 F C 1.495 177.357 175.800 0.103 0.000 1.099 159 F CA -0.925 57.186 58.000 0.185 0.000 1.185 159 F CB 0.427 39.522 39.000 0.159 0.000 1.115 159 F HN 0.731 nan 8.300 nan 0.000 0.526 160 C N 1.525 120.941 119.300 0.194 0.000 3.724 160 C HA 0.439 4.899 4.460 0.000 0.000 0.327 160 C C -0.463 174.597 174.990 0.116 0.000 1.490 160 C CA -0.748 58.328 59.018 0.096 0.000 1.825 160 C CB -1.215 26.503 27.740 -0.037 0.000 2.613 160 C HN 0.719 nan 8.230 nan 0.000 0.692 161 Y N 0.959 121.198 120.300 -0.102 0.000 2.519 161 Y HA 0.687 5.238 4.550 0.000 0.000 0.336 161 Y C -1.169 174.737 175.900 0.010 0.000 1.089 161 Y CA -1.044 57.009 58.100 -0.078 0.000 1.025 161 Y CB 1.583 39.795 38.460 -0.414 0.000 1.318 161 Y HN 0.262 nan 8.280 nan 0.000 0.452 162 M N 5.559 124.776 119.600 -0.638 0.000 2.326 162 M HA 0.333 4.813 4.480 0.000 0.000 0.292 162 M C -1.967 173.904 176.300 -0.715 0.000 1.081 162 M CA -0.745 54.275 55.300 -0.468 0.000 0.919 162 M CB 1.218 33.635 32.600 -0.305 0.000 1.634 162 M HN 0.956 nan 8.290 nan 0.000 0.451 163 H N 2.941 121.713 119.070 -0.496 0.000 2.683 163 H HA 0.330 4.886 4.556 0.000 0.000 0.339 163 H C -0.355 174.857 175.328 -0.193 0.000 1.081 163 H CA 0.996 56.850 56.048 -0.323 0.000 1.432 163 H CB 0.677 30.196 29.762 -0.405 0.000 1.462 163 H HN 0.729 nan 8.280 nan 0.000 0.557 164 H N 2.993 121.620 119.070 -0.738 0.000 2.348 164 H HA 0.225 4.781 4.556 0.000 0.000 0.233 164 H C -0.128 174.986 175.328 -0.355 0.000 0.889 164 H CA 0.175 56.037 56.048 -0.310 0.000 1.034 164 H CB 0.912 30.640 29.762 -0.057 0.000 1.393 164 H HN 0.449 nan 8.280 nan 0.000 0.422 165 M N 0.654 120.128 119.600 -0.210 0.000 2.575 165 M HA 0.253 4.733 4.480 0.000 0.000 0.284 165 M C -1.120 175.295 176.300 0.191 0.000 1.253 165 M CA -0.585 54.701 55.300 -0.023 0.000 0.861 165 M CB 3.756 36.389 32.600 0.054 0.000 1.733 165 M HN -0.026 nan 8.290 nan 0.000 0.462 166 E N 2.533 122.857 120.200 0.207 0.000 2.145 166 E HA 0.577 4.927 4.350 0.000 0.000 0.270 166 E C -1.442 175.172 176.600 0.022 0.000 0.906 166 E CA -0.555 55.977 56.400 0.221 0.000 0.761 166 E CB 1.242 31.137 29.700 0.325 0.000 1.116 166 E HN 0.598 nan 8.360 nan 0.000 0.408 167 L N 4.920 126.098 121.223 -0.075 0.000 2.475 167 L HA 0.324 4.664 4.340 0.000 0.000 0.253 167 L C -1.417 175.411 176.870 -0.071 0.000 1.198 167 L CA -1.724 53.056 54.840 -0.101 0.000 0.814 167 L CB 0.191 42.156 42.059 -0.157 0.000 1.134 167 L HN 0.584 nan 8.230 nan 0.000 0.478 168 P HA -0.038 nan 4.420 nan 0.000 0.240 168 P C 1.121 178.404 177.300 -0.029 0.000 1.190 168 P CA 0.675 63.759 63.100 -0.027 0.000 0.781 168 P CB -0.035 31.657 31.700 -0.015 0.000 0.931 169 T N -4.506 110.023 114.554 -0.041 0.000 3.215 169 T HA 0.277 4.627 4.350 0.000 0.000 0.254 169 T C 1.568 176.232 174.700 -0.060 0.000 1.149 169 T CA 0.659 62.736 62.100 -0.039 0.000 1.042 169 T CB -1.095 67.754 68.868 -0.032 0.000 0.966 169 T HN 0.245 nan 8.240 nan 0.000 0.534 170 G N 0.656 109.405 108.800 -0.085 0.000 2.225 170 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 170 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 170 G C 0.299 175.033 174.900 -0.276 0.000 0.988 170 G CA 0.288 45.319 45.100 -0.116 0.000 0.625 170 G HN 1.390 nan 8.290 nan 0.000 0.527 171 V N -2.136 117.619 119.914 -0.264 0.000 3.441 171 V HA 0.879 4.999 4.120 0.000 0.000 0.300 171 V C 0.327 176.125 176.094 -0.493 0.000 1.062 171 V CA -0.601 61.515 62.300 -0.307 0.000 1.064 171 V CB 1.166 32.940 31.823 -0.082 0.000 1.197 171 V HN 0.397 nan 8.190 nan 0.000 0.451 172 H N -0.166 119.038 119.070 0.223 0.000 2.747 172 H HA 0.880 5.436 4.556 0.000 0.000 0.371 172 H C -0.207 175.335 175.328 0.357 0.000 1.161 172 H CA 0.184 56.464 56.048 0.387 0.000 1.167 172 H CB 1.898 32.055 29.762 0.658 0.000 1.732 172 H HN 1.158 nan 8.280 nan 0.000 0.544 173 A N 1.289 124.390 122.820 0.468 0.000 2.435 173 A HA 0.852 5.172 4.320 0.000 0.000 0.304 173 A C -0.242 177.678 177.584 0.561 0.000 1.064 173 A CA 0.027 52.344 52.037 0.467 0.000 0.727 173 A CB 1.521 20.588 19.000 0.112 0.000 1.284 173 A HN 0.875 nan 8.150 nan 0.000 0.415 174 G N -0.561 108.567 108.800 0.547 0.000 2.650 174 G HA2 0.768 4.728 3.960 0.000 0.000 0.310 174 G HA3 0.768 4.728 3.960 0.000 0.000 0.310 174 G C -0.481 174.145 174.900 -0.457 0.000 1.270 174 G CA 0.345 45.364 45.100 -0.135 0.000 0.810 174 G HN 1.573 nan 8.290 nan 0.000 0.493 175 T N -1.732 112.394 114.554 -0.714 0.000 2.907 175 T HA 0.639 4.989 4.350 0.000 0.000 0.290 175 T C -0.469 174.032 174.700 -0.333 0.000 1.066 175 T CA -0.078 61.619 62.100 -0.672 0.000 1.012 175 T CB 1.893 70.214 68.868 -0.911 0.000 1.184 175 T HN 0.801 nan 8.240 nan 0.000 0.522 176 D N 0.272 120.393 120.400 -0.464 0.000 2.414 176 D HA 0.112 4.752 4.640 0.000 0.000 0.259 176 D C 0.928 177.021 176.300 -0.345 0.000 1.269 176 D CA -0.944 52.891 54.000 -0.275 0.000 1.028 176 D CB 0.187 40.785 40.800 -0.337 0.000 1.093 176 D HN 0.297 nan 8.370 nan 0.000 0.545 177 L N -0.337 120.629 121.223 -0.427 0.000 2.627 177 L HA 0.100 4.440 4.340 0.000 0.000 0.232 177 L C 1.123 177.614 176.870 -0.631 0.000 1.150 177 L CA 0.814 55.175 54.840 -0.798 0.000 0.917 177 L CB -1.079 40.002 42.059 -1.630 0.000 1.104 177 L HN 0.531 nan 8.230 nan 0.000 0.445 178 E N -0.628 119.388 120.200 -0.307 0.000 2.481 178 E HA 0.161 4.511 4.350 0.000 0.000 0.198 178 E C 1.245 177.758 176.600 -0.146 0.000 1.027 178 E CA 0.459 56.778 56.400 -0.135 0.000 0.900 178 E CB 0.612 30.273 29.700 -0.064 0.000 0.993 178 E HN 0.458 nan 8.360 nan 0.000 0.482 179 G N 2.425 111.087 108.800 -0.229 0.000 2.157 179 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 179 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 179 G C 0.044 174.771 174.900 -0.287 0.000 0.979 179 G CA -0.012 44.945 45.100 -0.239 0.000 0.650 179 G HN 0.118 nan 8.290 nan 0.000 0.529 180 K N 0.124 120.351 120.400 -0.287 0.000 2.276 180 K HA 0.492 4.812 4.320 0.000 0.000 0.285 180 K C 0.216 176.596 176.600 -0.367 0.000 1.062 180 K CA -0.721 55.416 56.287 -0.250 0.000 0.918 180 K CB 0.636 33.012 32.500 -0.207 0.000 1.055 180 K HN 0.103 nan 8.250 nan 0.000 0.477 181 F N 2.255 122.050 119.950 -0.259 0.000 2.629 181 F HA -0.075 4.452 4.527 0.000 0.000 0.369 181 F C 0.468 176.152 175.800 -0.192 0.000 1.125 181 F CA 0.447 58.337 58.000 -0.184 0.000 1.330 181 F CB 0.237 39.198 39.000 -0.065 0.000 1.071 181 F HN 0.392 nan 8.300 nan 0.000 0.595 182 Y N 2.226 122.669 120.300 0.238 0.000 2.359 182 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 182 Y C 0.804 176.848 175.900 0.241 0.000 1.058 182 Y CA 0.288 58.524 58.100 0.226 0.000 1.244 182 Y CB 0.559 39.215 38.460 0.327 0.000 1.187 182 Y HN 0.852 nan 8.280 nan 0.000 0.510 183 G N 4.206 112.988 108.800 -0.029 0.000 2.757 183 G HA2 -0.161 3.799 3.960 0.000 0.000 0.638 183 G HA3 -0.161 3.799 3.960 0.000 0.000 0.638 183 G C -2.599 171.983 174.900 -0.531 0.000 1.344 183 G CA -0.977 43.877 45.100 -0.409 0.000 0.855 183 G HN 0.501 nan 8.290 nan 0.000 0.537 184 P HA 0.356 nan 4.420 nan 0.000 0.243 184 P C -0.312 176.646 177.300 -0.570 0.000 1.668 184 P CA 0.035 62.795 63.100 -0.567 0.000 0.898 184 P CB -0.478 30.970 31.700 -0.419 0.000 1.637 185 F N 0.480 120.321 119.950 -0.181 0.000 2.440 185 F HA 0.475 5.002 4.527 0.000 0.000 0.328 185 F C 0.983 176.271 175.800 -0.853 0.000 1.070 185 F CA -1.475 56.272 58.000 -0.423 0.000 1.011 185 F CB 0.983 39.753 39.000 -0.382 0.000 1.226 185 F HN -0.231 nan 8.300 nan 0.000 0.491 186 V N -1.715 117.885 119.914 -0.523 0.000 2.962 186 V HA 0.515 4.635 4.120 0.000 0.000 0.313 186 V C -0.970 174.904 176.094 -0.367 0.000 1.099 186 V CA -1.165 60.830 62.300 -0.509 0.000 0.971 186 V CB 1.908 33.636 31.823 -0.158 0.000 1.028 186 V HN 0.710 nan 8.190 nan 0.000 0.430 187 D N 2.246 122.599 120.400 -0.078 0.000 2.801 187 D HA 0.236 4.876 4.640 0.000 0.000 0.232 187 D C 0.279 176.702 176.300 0.204 0.000 1.128 187 D CA -0.135 53.977 54.000 0.186 0.000 1.003 187 D CB -0.262 40.786 40.800 0.413 0.000 1.110 187 D HN 0.880 nan 8.370 nan 0.000 0.477 188 R N -0.896 119.648 120.500 0.074 0.000 2.808 188 R HA 0.416 4.756 4.340 0.000 0.000 0.272 188 R C -0.930 175.370 176.300 0.000 0.000 0.995 188 R CA -1.022 55.109 56.100 0.052 0.000 0.917 188 R CB 1.175 31.502 30.300 0.046 0.000 1.217 188 R HN 0.003 nan 8.270 nan 0.000 0.471 189 Q N 2.042 121.835 119.800 -0.011 0.000 2.566 189 Q HA 0.209 4.549 4.340 0.000 0.000 0.221 189 Q C -1.329 174.663 176.000 -0.013 0.000 1.195 189 Q CA 0.021 55.812 55.803 -0.019 0.000 0.967 189 Q CB 0.871 29.595 28.738 -0.023 0.000 1.337 189 Q HN 0.657 nan 8.270 nan 0.000 0.553 190 T N 0.539 115.086 114.554 -0.012 0.000 2.821 190 T HA 0.666 5.016 4.350 0.000 0.000 0.306 190 T C -1.408 173.290 174.700 -0.003 0.000 1.313 190 T CA -0.270 61.827 62.100 -0.006 0.000 1.012 190 T CB 1.311 70.177 68.868 -0.003 0.000 1.298 190 T HN 0.491 nan 8.240 nan 0.000 0.502 191 A N 2.487 125.309 122.820 0.003 0.000 2.440 191 A HA 0.620 4.940 4.320 0.000 0.000 0.251 191 A C -0.096 177.502 177.584 0.023 0.000 1.089 191 A CA -0.007 52.035 52.037 0.009 0.000 0.779 191 A CB 0.081 19.087 19.000 0.011 0.000 1.022 191 A HN 0.777 nan 8.150 nan 0.000 0.492 192 Q N 0.441 120.265 119.800 0.039 0.000 2.375 192 Q HA 0.580 4.920 4.340 0.000 0.000 0.271 192 Q C -0.454 175.623 176.000 0.128 0.000 1.074 192 Q CA -0.783 55.073 55.803 0.088 0.000 0.808 192 Q CB 2.313 31.132 28.738 0.136 0.000 1.327 192 Q HN 0.939 nan 8.270 nan 0.000 0.441 193 A N 1.109 124.006 122.820 0.129 0.000 2.454 193 A HA 0.502 4.822 4.320 0.000 0.000 0.260 193 A C 0.395 178.120 177.584 0.236 0.000 1.106 193 A CA 0.541 52.655 52.037 0.129 0.000 0.780 193 A CB 0.322 19.365 19.000 0.073 0.000 1.044 193 A HN 0.915 nan 8.150 nan 0.000 0.498 194 A N 2.585 125.547 122.820 0.236 0.000 1.944 194 A HA 0.618 4.938 4.320 0.000 0.000 0.209 194 A C 1.290 179.008 177.584 0.222 0.000 1.328 194 A CA 0.907 53.154 52.037 0.348 0.000 0.693 194 A CB -0.485 18.662 19.000 0.245 0.000 0.994 194 A HN 2.725 nan 8.150 nan 0.000 0.485 195 G N -0.703 108.178 108.800 0.135 0.000 3.367 195 G HA2 0.114 4.074 3.960 0.000 0.000 0.686 195 G HA3 0.114 4.074 3.960 0.000 0.000 0.686 195 G C -0.323 174.623 174.900 0.077 0.000 1.146 195 G CA -0.382 44.776 45.100 0.097 0.000 0.913 195 G HN 0.656 nan 8.290 nan 0.000 0.554 196 T N 2.655 117.239 114.554 0.049 0.000 2.849 196 T HA 0.244 4.594 4.350 0.000 0.000 0.289 196 T C 0.785 175.497 174.700 0.020 0.000 1.010 196 T CA 1.052 63.170 62.100 0.031 0.000 1.161 196 T CB 0.603 69.485 68.868 0.023 0.000 0.989 196 T HN 0.678 nan 8.240 nan 0.000 0.523 197 D N 1.718 122.123 120.400 0.009 0.000 2.358 197 D HA 0.405 5.045 4.640 0.000 0.000 0.244 197 D C 0.437 176.720 176.300 -0.028 0.000 1.163 197 D CA -0.098 53.894 54.000 -0.014 0.000 0.945 197 D CB 0.818 41.605 40.800 -0.022 0.000 1.152 197 D HN 0.631 nan 8.370 nan 0.000 0.451 198 T N -2.135 112.387 114.554 -0.053 0.000 2.883 198 T HA 0.537 4.888 4.350 0.000 0.000 0.296 198 T C -0.344 174.266 174.700 -0.150 0.000 1.117 198 T CA -0.935 61.122 62.100 -0.071 0.000 1.006 198 T CB 1.102 69.951 68.868 -0.033 0.000 1.191 198 T HN 0.189 nan 8.240 nan 0.000 0.508 199 T N 1.899 116.286 114.554 -0.279 0.000 2.884 199 T HA 0.376 4.726 4.350 0.000 0.000 0.298 199 T C 0.485 174.972 174.700 -0.355 0.000 0.998 199 T CA -0.427 61.387 62.100 -0.475 0.000 1.124 199 T CB -0.062 68.153 68.868 -1.089 0.000 0.931 199 T HN 0.528 nan 8.240 nan 0.000 0.531 200 I N 3.750 124.175 120.570 -0.242 0.000 2.293 200 I HA 0.049 4.219 4.170 0.000 0.000 0.299 200 I C 1.683 177.757 176.117 -0.071 0.000 1.153 200 I CA -0.249 60.979 61.300 -0.121 0.000 1.302 200 I CB -0.165 37.781 38.000 -0.091 0.000 1.460 200 I HN 0.738 nan 8.210 nan 0.000 0.552 201 T N 4.561 119.127 114.554 0.020 0.000 2.720 201 T HA -0.214 4.137 4.350 0.000 0.000 0.268 201 T C 1.841 176.621 174.700 0.134 0.000 1.037 201 T CA 1.373 63.606 62.100 0.221 0.000 1.144 201 T CB -0.098 69.011 68.868 0.403 0.000 0.864 201 T HN 0.538 nan 8.240 nan 0.000 0.444 202 L N 1.803 123.017 121.223 -0.015 0.000 2.083 202 L HA -0.059 4.281 4.340 0.000 0.000 0.209 202 L C 1.799 178.689 176.870 0.032 0.000 1.083 202 L CA 1.732 56.529 54.840 -0.071 0.000 0.752 202 L CB -0.733 41.112 42.059 -0.358 0.000 0.899 202 L HN 0.076 nan 8.230 nan 0.000 0.433 203 N N -0.783 117.942 118.700 0.042 0.000 2.216 203 N HA -0.092 4.648 4.740 0.000 0.000 0.183 203 N C 1.888 177.499 175.510 0.168 0.000 1.017 203 N CA 1.511 54.625 53.050 0.107 0.000 0.861 203 N CB -0.517 38.009 38.487 0.065 0.000 0.986 203 N HN 0.258 nan 8.380 nan 0.000 0.428 204 V N 1.528 121.526 119.914 0.139 0.000 2.343 204 V HA -0.177 3.943 4.120 0.000 0.000 0.247 204 V C 2.290 178.534 176.094 0.250 0.000 1.051 204 V CA 1.248 63.673 62.300 0.208 0.000 1.036 204 V CB -0.535 31.434 31.823 0.242 0.000 0.654 204 V HN 0.228 nan 8.190 nan 0.000 0.451 205 L N -0.023 121.304 121.223 0.174 0.000 2.046 205 L HA -0.160 4.180 4.340 0.000 0.000 0.208 205 L C 2.762 179.760 176.870 0.212 0.000 1.077 205 L CA 1.582 56.493 54.840 0.119 0.000 0.747 205 L CB -0.871 41.254 42.059 0.111 0.000 0.896 205 L HN 0.351 nan 8.230 nan 0.000 0.432 206 A N -0.476 122.484 122.820 0.234 0.000 1.892 206 A HA -0.304 4.016 4.320 0.000 0.000 0.218 206 A C 2.030 179.734 177.584 0.199 0.000 1.188 206 A CA 2.062 54.235 52.037 0.226 0.000 0.631 206 A CB -1.193 17.909 19.000 0.170 0.000 0.822 206 A HN 0.662 nan 8.150 nan 0.000 0.447 207 W N 0.508 121.796 121.300 -0.020 0.000 2.388 207 W HA -0.068 4.593 4.660 0.000 0.000 0.294 207 W C 1.754 178.119 176.519 -0.256 0.000 1.212 207 W CA 1.561 58.802 57.345 -0.173 0.000 1.271 207 W CB -0.273 29.143 29.460 -0.073 0.000 1.126 207 W HN 0.251 nan 8.180 nan 0.000 0.535 208 L N -0.541 120.552 121.223 -0.217 0.000 2.046 208 L HA -0.285 4.055 4.340 0.000 0.000 0.208 208 L C 2.350 179.016 176.870 -0.339 0.000 1.077 208 L CA 1.451 55.991 54.840 -0.501 0.000 0.747 208 L CB -1.255 40.543 42.059 -0.435 0.000 0.896 208 L HN -0.012 nan 8.230 nan 0.000 0.432 209 Y N 0.066 120.266 120.300 -0.166 0.000 2.165 209 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 209 Y C 2.656 178.413 175.900 -0.238 0.000 1.155 209 Y CA 1.284 59.294 58.100 -0.150 0.000 1.164 209 Y CB -0.748 37.646 38.460 -0.111 0.000 0.978 209 Y HN 0.140 nan 8.280 nan 0.000 0.513 210 A N -0.167 122.518 122.820 -0.225 0.000 1.933 210 A HA -0.136 4.184 4.320 0.000 0.000 0.218 210 A C 2.464 179.734 177.584 -0.525 0.000 1.175 210 A CA 1.781 53.545 52.037 -0.455 0.000 0.628 210 A CB -1.238 17.228 19.000 -0.891 0.000 0.814 210 A HN 0.406 nan 8.150 nan 0.000 0.444 211 A N -0.623 121.831 122.820 -0.610 0.000 1.933 211 A HA -0.017 4.303 4.320 0.000 0.000 0.218 211 A C 2.226 179.673 177.584 -0.227 0.000 1.175 211 A CA 1.834 53.597 52.037 -0.456 0.000 0.628 211 A CB -0.853 17.839 19.000 -0.514 0.000 0.814 211 A HN 0.385 nan 8.150 nan 0.000 0.444 212 V N 0.043 119.856 119.914 -0.168 0.000 2.358 212 V HA -0.232 3.889 4.120 0.000 0.000 0.246 212 V C 2.391 178.411 176.094 -0.124 0.000 1.047 212 V CA 1.918 64.121 62.300 -0.162 0.000 1.035 212 V CB -0.600 31.137 31.823 -0.144 0.000 0.658 212 V HN 0.577 nan 8.190 nan 0.000 0.452 213 I N 0.641 121.148 120.570 -0.105 0.000 2.286 213 I HA -0.198 3.973 4.170 0.000 0.000 0.248 213 I C 1.739 177.807 176.117 -0.081 0.000 1.115 213 I CA 1.356 62.610 61.300 -0.076 0.000 1.392 213 I CB -0.396 37.568 38.000 -0.059 0.000 1.065 213 I HN 0.385 nan 8.210 nan 0.000 0.418 214 N N 0.873 119.504 118.700 -0.116 0.000 2.370 214 N HA 0.053 4.793 4.740 0.000 0.000 0.198 214 N C 1.276 176.741 175.510 -0.075 0.000 1.156 214 N CA 0.984 53.984 53.050 -0.083 0.000 0.839 214 N CB 0.952 39.385 38.487 -0.091 0.000 0.989 214 N HN 0.536 nan 8.380 nan 0.000 0.468 215 G N 0.696 109.441 108.800 -0.092 0.000 2.195 215 G HA2 -0.201 3.759 3.960 0.000 0.000 0.224 215 G HA3 -0.201 3.759 3.960 0.000 0.000 0.224 215 G C -0.366 174.485 174.900 -0.083 0.000 0.990 215 G CA -0.394 44.660 45.100 -0.077 0.000 0.639 215 G HN 0.258 nan 8.290 nan 0.000 0.514 216 D N 0.454 120.795 120.400 -0.098 0.000 2.347 216 D HA 0.577 5.217 4.640 0.000 0.000 0.235 216 D C 1.337 177.431 176.300 -0.344 0.000 1.149 216 D CA -0.190 53.768 54.000 -0.070 0.000 0.850 216 D CB 0.585 41.402 40.800 0.028 0.000 1.061 216 D HN 0.453 nan 8.370 nan 0.000 0.487 217 R N 2.513 122.740 120.500 -0.455 0.000 2.549 217 R HA 0.109 4.449 4.340 0.000 0.000 0.344 217 R C 1.569 177.338 176.300 -0.886 0.000 0.979 217 R CA -0.327 55.279 56.100 -0.823 0.000 1.140 217 R CB 0.527 30.557 30.300 -0.449 0.000 1.377 217 R HN 0.555 nan 8.270 nan 0.000 0.541 218 W N 0.911 121.908 121.300 -0.505 0.000 2.525 218 W HA -0.087 4.573 4.660 0.000 0.000 0.259 218 W C 0.507 176.896 176.519 -0.217 0.000 1.253 218 W CA 0.384 57.578 57.345 -0.252 0.000 1.262 218 W CB -0.533 28.877 29.460 -0.083 0.000 1.122 218 W HN 0.016 nan 8.180 nan 0.000 0.607 219 F N 0.455 119.920 119.950 -0.809 0.000 2.776 219 F HA 0.415 4.942 4.527 0.000 0.000 0.300 219 F C 0.988 176.559 175.800 -0.380 0.000 1.116 219 F CA -1.053 56.473 58.000 -0.790 0.000 1.375 219 F CB -1.341 36.852 39.000 -1.345 0.000 1.109 219 F HN -0.357 nan 8.300 nan 0.000 0.585 220 L N 2.537 123.378 121.223 -0.637 0.000 2.473 220 L HA 0.171 4.511 4.340 0.000 0.000 0.268 220 L C -0.245 176.501 176.870 -0.206 0.000 1.215 220 L CA -0.239 54.382 54.840 -0.365 0.000 0.823 220 L CB 0.462 42.256 42.059 -0.441 0.000 1.099 220 L HN 0.417 nan 8.230 nan 0.000 0.483 221 N N -0.094 118.508 118.700 -0.163 0.000 2.853 221 N HA 0.399 5.139 4.740 0.000 0.000 0.258 221 N C -0.677 174.699 175.510 -0.224 0.000 1.444 221 N CA -1.165 51.760 53.050 -0.209 0.000 0.837 221 N CB 0.964 39.336 38.487 -0.191 0.000 1.489 221 N HN 0.409 nan 8.380 nan 0.000 0.529 222 R N -0.717 119.571 120.500 -0.354 0.000 2.552 222 R HA 0.447 4.787 4.340 0.000 0.000 0.314 222 R C -0.676 175.536 176.300 -0.147 0.000 1.041 222 R CA -0.455 55.511 56.100 -0.222 0.000 1.076 222 R CB -0.751 29.439 30.300 -0.184 0.000 1.290 222 R HN 0.348 nan 8.270 nan 0.000 0.563 223 F N -0.213 119.731 119.950 -0.010 0.000 2.375 223 F HA 0.428 4.956 4.527 0.000 0.000 0.313 223 F C 1.143 176.941 175.800 -0.002 0.000 1.176 223 F CA -0.506 57.494 58.000 -0.000 0.000 1.142 223 F CB 1.238 40.243 39.000 0.009 0.000 1.275 223 F HN -0.055 nan 8.300 nan 0.000 0.544 224 T N -0.783 113.921 114.554 0.250 0.000 2.804 224 T HA 0.512 4.862 4.350 0.000 0.000 0.290 224 T C -1.029 173.728 174.700 0.095 0.000 1.099 224 T CA -0.381 61.797 62.100 0.131 0.000 1.011 224 T CB 1.910 70.829 68.868 0.083 0.000 1.291 224 T HN 0.752 nan 8.240 nan 0.000 0.523 225 T N 0.002 114.599 114.554 0.071 0.000 2.816 225 T HA 0.593 4.943 4.350 0.000 0.000 0.299 225 T C -0.768 173.970 174.700 0.064 0.000 1.230 225 T CA -0.358 61.784 62.100 0.070 0.000 1.007 225 T CB 1.600 70.543 68.868 0.125 0.000 1.289 225 T HN 0.610 nan 8.240 nan 0.000 0.508 226 T N 2.853 117.449 114.554 0.070 0.000 2.904 226 T HA 0.324 4.674 4.350 0.000 0.000 0.290 226 T C 1.657 176.423 174.700 0.110 0.000 1.018 226 T CA -0.572 61.570 62.100 0.070 0.000 1.075 226 T CB 0.723 69.625 68.868 0.057 0.000 0.986 226 T HN 0.546 nan 8.240 nan 0.000 0.523 227 L N 2.425 123.705 121.223 0.094 0.000 2.042 227 L HA -0.170 4.170 4.340 0.000 0.000 0.210 227 L C 2.499 179.477 176.870 0.179 0.000 1.076 227 L CA 1.712 56.630 54.840 0.130 0.000 0.749 227 L CB -0.350 41.764 42.059 0.092 0.000 0.893 227 L HN 0.753 nan 8.230 nan 0.000 0.432 228 N N -0.541 118.229 118.700 0.117 0.000 2.135 228 N HA -0.201 4.539 4.740 0.000 0.000 0.186 228 N C 1.263 176.828 175.510 0.091 0.000 1.027 228 N CA 1.354 54.460 53.050 0.094 0.000 0.849 228 N CB 0.122 38.644 38.487 0.059 0.000 1.002 228 N HN 0.275 nan 8.380 nan 0.000 0.425 229 D N 0.025 120.478 120.400 0.088 0.000 2.218 229 D HA -0.135 4.505 4.640 0.000 0.000 0.204 229 D C 1.421 177.776 176.300 0.091 0.000 0.976 229 D CA 0.557 54.598 54.000 0.068 0.000 0.853 229 D CB -0.293 40.539 40.800 0.054 0.000 0.939 229 D HN 0.344 nan 8.370 nan 0.000 0.481 230 F N 1.243 121.206 119.950 0.020 0.000 2.163 230 F HA -0.051 4.476 4.527 0.000 0.000 0.297 230 F C 1.803 177.626 175.800 0.037 0.000 1.094 230 F CA 0.947 58.961 58.000 0.023 0.000 1.290 230 F CB -0.111 38.909 39.000 0.033 0.000 1.017 230 F HN -0.166 nan 8.300 nan 0.000 0.483 231 N N 0.905 119.627 118.700 0.038 0.000 2.331 231 N HA -0.093 4.647 4.740 0.000 0.000 0.180 231 N C 2.077 177.528 175.510 -0.098 0.000 1.019 231 N CA 0.974 53.999 53.050 -0.042 0.000 0.881 231 N CB -0.352 38.202 38.487 0.111 0.000 0.972 231 N HN 0.374 nan 8.380 nan 0.000 0.435 232 L N 0.142 121.325 121.223 -0.066 0.000 2.012 232 L HA -0.157 4.183 4.340 0.000 0.000 0.210 232 L C 2.115 178.926 176.870 -0.099 0.000 1.073 232 L CA 1.039 55.842 54.840 -0.061 0.000 0.748 232 L CB -0.356 41.682 42.059 -0.035 0.000 0.891 232 L HN -0.010 nan 8.230 nan 0.000 0.431 233 V N -0.461 119.363 119.914 -0.149 0.000 2.346 233 V HA -0.175 3.945 4.120 0.000 0.000 0.244 233 V C 2.663 178.692 176.094 -0.109 0.000 1.037 233 V CA 1.536 63.772 62.300 -0.107 0.000 1.029 233 V CB -0.640 31.106 31.823 -0.128 0.000 0.663 233 V HN 0.447 nan 8.190 nan 0.000 0.454 234 A N -0.169 122.419 122.820 -0.387 0.000 1.908 234 A HA -0.251 4.069 4.320 0.000 0.000 0.218 234 A C 2.242 179.814 177.584 -0.020 0.000 1.181 234 A CA 2.261 54.100 52.037 -0.329 0.000 0.627 234 A CB -0.513 18.143 19.000 -0.573 0.000 0.818 234 A HN 0.490 nan 8.150 nan 0.000 0.445 235 M N -1.201 118.371 119.600 -0.047 0.000 2.213 235 M HA -0.162 4.318 4.480 0.000 0.000 0.263 235 M C 2.170 178.447 176.300 -0.039 0.000 1.062 235 M CA 1.895 57.197 55.300 0.003 0.000 1.105 235 M CB -0.406 32.190 32.600 -0.005 0.000 1.385 235 M HN 0.405 nan 8.290 nan 0.000 0.417 236 K N 0.231 120.554 120.400 -0.128 0.000 2.218 236 K HA -0.180 4.140 4.320 0.000 0.000 0.205 236 K C 0.771 177.102 176.600 -0.447 0.000 1.046 236 K CA 1.596 57.695 56.287 -0.313 0.000 0.933 236 K CB -0.019 32.198 32.500 -0.471 0.000 0.728 236 K HN 0.370 nan 8.250 nan 0.000 0.454 237 Y N -0.821 119.480 120.300 0.002 0.000 2.555 237 Y HA 0.203 4.753 4.550 0.000 0.000 0.259 237 Y C 0.162 176.172 175.900 0.185 0.000 1.179 237 Y CA -0.374 57.763 58.100 0.061 0.000 1.230 237 Y CB 0.477 38.929 38.460 -0.014 0.000 1.146 237 Y HN 0.113 nan 8.280 nan 0.000 0.526 238 N N -0.788 118.035 118.700 0.206 0.000 2.818 238 N HA -0.251 4.489 4.740 0.000 0.000 0.250 238 N C -1.172 174.467 175.510 0.215 0.000 1.108 238 N CA 0.307 53.456 53.050 0.166 0.000 0.745 238 N CB -1.593 36.965 38.487 0.117 0.000 1.104 238 N HN 0.247 nan 8.380 nan 0.000 0.557 239 Y N 1.181 121.518 120.300 0.062 0.000 2.301 239 Y HA 0.318 4.868 4.550 0.000 0.000 0.325 239 Y C 1.246 177.187 175.900 0.069 0.000 1.203 239 Y CA -0.578 57.562 58.100 0.067 0.000 1.255 239 Y CB 0.642 39.147 38.460 0.076 0.000 1.232 239 Y HN 0.032 nan 8.280 nan 0.000 0.501 240 E N 4.214 124.503 120.200 0.147 0.000 2.413 240 E HA 0.053 4.403 4.350 0.000 0.000 0.263 240 E C -2.303 174.438 176.600 0.236 0.000 1.015 240 E CA -1.580 54.916 56.400 0.159 0.000 0.916 240 E CB 0.156 29.940 29.700 0.139 0.000 0.947 240 E HN 0.278 nan 8.360 nan 0.000 0.440 241 P HA -0.010 nan 4.420 nan 0.000 0.268 241 P C -0.658 176.818 177.300 0.294 0.000 1.204 241 P CA -0.203 63.024 63.100 0.211 0.000 0.768 241 P CB 0.361 32.142 31.700 0.134 0.000 0.842 242 L N 4.544 125.981 121.223 0.356 0.000 2.283 242 L HA 0.265 4.605 4.340 0.000 0.000 0.287 242 L C 0.473 177.455 176.870 0.186 0.000 1.073 242 L CA 0.296 55.374 54.840 0.396 0.000 0.822 242 L CB -0.234 42.046 42.059 0.369 0.000 1.186 242 L HN 0.414 nan 8.230 nan 0.000 0.436 243 T N 0.661 115.193 114.554 -0.036 0.000 2.913 243 T HA 0.180 4.530 4.350 0.000 0.000 0.287 243 T C 0.875 175.535 174.700 -0.067 0.000 1.008 243 T CA -0.446 61.562 62.100 -0.153 0.000 1.067 243 T CB 1.255 69.891 68.868 -0.387 0.000 0.996 243 T HN 0.612 nan 8.240 nan 0.000 0.513 244 Q N 0.967 120.754 119.800 -0.022 0.000 2.173 244 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 244 Q C 1.394 177.402 176.000 0.012 0.000 0.989 244 Q CA 2.314 58.122 55.803 0.008 0.000 0.872 244 Q CB -0.807 27.937 28.738 0.009 0.000 0.909 244 Q HN 0.852 nan 8.270 nan 0.000 0.420 245 D N -1.580 118.802 120.400 -0.029 0.000 2.263 245 D HA -0.117 4.523 4.640 0.000 0.000 0.208 245 D C 1.262 177.631 176.300 0.115 0.000 0.971 245 D CA 1.142 55.152 54.000 0.016 0.000 0.867 245 D CB -0.076 40.721 40.800 -0.004 0.000 0.929 245 D HN 0.596 nan 8.370 nan 0.000 0.492 246 H N -1.035 118.074 119.070 0.065 0.000 2.372 246 H HA 0.040 4.596 4.556 0.000 0.000 0.301 246 H C 2.066 177.419 175.328 0.042 0.000 1.065 246 H CA 0.354 56.443 56.048 0.068 0.000 1.364 246 H CB 0.381 30.192 29.762 0.082 0.000 1.406 246 H HN -0.054 nan 8.280 nan 0.000 0.521 247 V N 1.405 121.416 119.914 0.162 0.000 2.469 247 V HA -0.256 3.865 4.120 0.000 0.000 0.251 247 V C 1.463 177.586 176.094 0.048 0.000 1.064 247 V CA 1.882 64.230 62.300 0.080 0.000 1.066 247 V CB -0.280 31.574 31.823 0.052 0.000 0.667 247 V HN 0.489 nan 8.190 nan 0.000 0.461 248 D N -0.141 120.293 120.400 0.057 0.000 2.137 248 D HA -0.003 4.637 4.640 0.000 0.000 0.202 248 D C 2.052 178.366 176.300 0.023 0.000 0.970 248 D CA 0.957 54.977 54.000 0.035 0.000 0.837 248 D CB -0.155 40.672 40.800 0.045 0.000 0.981 248 D HN 0.382 nan 8.370 nan 0.000 0.475 249 I N 0.515 121.118 120.570 0.054 0.000 2.530 249 I HA -0.198 3.973 4.170 0.000 0.000 0.257 249 I C 1.736 177.797 176.117 -0.094 0.000 1.179 249 I CA 0.759 62.070 61.300 0.018 0.000 1.440 249 I CB -0.041 38.017 38.000 0.097 0.000 1.087 249 I HN -0.043 nan 8.210 nan 0.000 0.440 250 L N 0.080 121.257 121.223 -0.077 0.000 2.607 250 L HA 0.170 4.510 4.340 0.000 0.000 0.228 250 L C 2.355 179.090 176.870 -0.225 0.000 1.123 250 L CA 0.028 54.766 54.840 -0.170 0.000 0.890 250 L CB -0.276 41.736 42.059 -0.080 0.000 1.103 250 L HN 0.186 nan 8.230 nan 0.000 0.468 251 G N 1.530 110.249 108.800 -0.134 0.000 2.459 251 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 251 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 251 G C -0.670 174.135 174.900 -0.159 0.000 1.183 251 G CA 0.707 45.738 45.100 -0.116 0.000 0.776 251 G HN 0.287 nan 8.290 nan 0.000 0.552 252 P HA -0.077 nan 4.420 nan 0.000 0.215 252 P C 2.045 179.208 177.300 -0.228 0.000 1.157 252 P CA 0.794 63.798 63.100 -0.160 0.000 0.874 252 P CB -0.132 31.482 31.700 -0.143 0.000 0.790 253 L N -1.307 119.697 121.223 -0.366 0.000 2.093 253 L HA -0.148 4.192 4.340 0.000 0.000 0.208 253 L C 2.609 179.112 176.870 -0.611 0.000 1.085 253 L CA 1.495 56.017 54.840 -0.529 0.000 0.755 253 L CB -0.987 40.589 42.059 -0.805 0.000 0.904 253 L HN 0.066 nan 8.230 nan 0.000 0.435 254 S N -0.189 115.147 115.700 -0.606 0.000 2.348 254 S HA -0.209 4.261 4.470 0.000 0.000 0.221 254 S C 2.184 176.724 174.600 -0.099 0.000 1.033 254 S CA 1.332 59.375 58.200 -0.262 0.000 1.010 254 S CB -0.129 62.975 63.200 -0.159 0.000 0.891 254 S HN 0.432 nan 8.310 nan 0.000 0.442 255 A N 1.195 123.947 122.820 -0.112 0.000 1.865 255 A HA -0.230 4.090 4.320 0.000 0.000 0.217 255 A C 2.218 179.767 177.584 -0.059 0.000 1.191 255 A CA 2.116 54.113 52.037 -0.067 0.000 0.623 255 A CB -1.186 17.774 19.000 -0.066 0.000 0.826 255 A HN 0.793 nan 8.150 nan 0.000 0.444 256 Q N -0.388 119.363 119.800 -0.082 0.000 2.124 256 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 256 Q C 1.842 177.822 176.000 -0.034 0.000 0.977 256 Q CA 2.328 58.096 55.803 -0.059 0.000 0.850 256 Q CB -0.315 28.380 28.738 -0.072 0.000 0.901 256 Q HN 0.718 nan 8.270 nan 0.000 0.429 257 T N -4.605 109.940 114.554 -0.015 0.000 3.065 257 T HA 0.302 4.652 4.350 0.000 0.000 0.252 257 T C 1.302 176.015 174.700 0.020 0.000 1.099 257 T CA 0.470 62.587 62.100 0.027 0.000 1.063 257 T CB 0.425 69.370 68.868 0.128 0.000 0.948 257 T HN 0.545 nan 8.240 nan 0.000 0.506 258 G N 1.523 110.333 108.800 0.016 0.000 2.143 258 G HA2 -0.212 3.748 3.960 0.000 0.000 0.248 258 G HA3 -0.212 3.748 3.960 0.000 0.000 0.248 258 G C -0.048 174.868 174.900 0.027 0.000 0.991 258 G CA 0.208 45.313 45.100 0.008 0.000 0.689 258 G HN 0.664 nan 8.290 nan 0.000 0.522 259 I N 1.395 122.019 120.570 0.089 0.000 2.354 259 I HA 0.595 4.765 4.170 0.000 0.000 0.286 259 I C 0.925 177.133 176.117 0.152 0.000 1.007 259 I CA -0.540 60.815 61.300 0.091 0.000 1.167 259 I CB 1.554 39.583 38.000 0.050 0.000 1.320 259 I HN 0.285 nan 8.210 nan 0.000 0.458 260 A N 5.464 128.329 122.820 0.075 0.000 2.520 260 A HA 0.192 4.512 4.320 0.000 0.000 0.235 260 A C 1.368 179.017 177.584 0.109 0.000 1.065 260 A CA -0.242 51.838 52.037 0.073 0.000 0.764 260 A CB 0.426 19.446 19.000 0.034 0.000 1.002 260 A HN 0.636 nan 8.150 nan 0.000 0.502 261 V N 2.420 122.401 119.914 0.111 0.000 2.287 261 V HA -0.266 3.854 4.120 0.000 0.000 0.248 261 V C 2.375 178.475 176.094 0.009 0.000 1.053 261 V CA 2.294 64.664 62.300 0.116 0.000 1.027 261 V CB -0.976 30.887 31.823 0.067 0.000 0.646 261 V HN 0.800 nan 8.190 nan 0.000 0.447 262 L N -0.281 120.938 121.223 -0.006 0.000 2.201 262 L HA -0.145 4.195 4.340 0.000 0.000 0.212 262 L C 2.282 179.137 176.870 -0.025 0.000 1.105 262 L CA 1.242 56.061 54.840 -0.035 0.000 0.775 262 L CB -0.654 41.405 42.059 -0.001 0.000 0.913 262 L HN 0.365 nan 8.230 nan 0.000 0.440 263 D N -0.340 120.057 120.400 -0.004 0.000 2.097 263 D HA -0.197 4.443 4.640 0.000 0.000 0.197 263 D C 2.040 178.314 176.300 -0.043 0.000 0.984 263 D CA 1.047 55.045 54.000 -0.003 0.000 0.826 263 D CB -0.080 40.718 40.800 -0.004 0.000 0.973 263 D HN 0.086 nan 8.370 nan 0.000 0.460 264 M N 0.431 119.976 119.600 -0.091 0.000 2.106 264 M HA -0.167 4.313 4.480 0.000 0.000 0.259 264 M C 2.020 178.227 176.300 -0.155 0.000 1.068 264 M CA 1.263 56.455 55.300 -0.179 0.000 1.100 264 M CB -0.503 31.878 32.600 -0.365 0.000 1.351 264 M HN 0.067 nan 8.290 nan 0.000 0.404 265 C N -0.362 118.816 119.300 -0.203 0.000 2.401 265 C HA -0.164 4.296 4.460 0.000 0.000 0.276 265 C C 2.863 177.813 174.990 -0.066 0.000 1.233 265 C CA 1.032 59.821 59.018 -0.382 0.000 1.753 265 C CB -1.882 25.469 27.740 -0.649 0.000 2.029 265 C HN 0.721 nan 8.230 nan 0.000 0.478 266 A N 0.320 123.149 122.820 0.014 0.000 1.933 266 A HA 0.082 4.402 4.320 0.000 0.000 0.218 266 A C 2.359 180.015 177.584 0.121 0.000 1.175 266 A CA 2.035 54.144 52.037 0.121 0.000 0.628 266 A CB -0.820 18.273 19.000 0.155 0.000 0.814 266 A HN 0.584 nan 8.150 nan 0.000 0.444 267 A N -0.299 122.554 122.820 0.055 0.000 1.877 267 A HA -0.075 4.246 4.320 0.000 0.000 0.216 267 A C 2.216 179.817 177.584 0.028 0.000 1.186 267 A CA 1.493 53.561 52.037 0.052 0.000 0.620 267 A CB -0.637 18.396 19.000 0.056 0.000 0.822 267 A HN 0.525 nan 8.150 nan 0.000 0.443 268 L N -0.608 120.622 121.223 0.012 0.000 2.017 268 L HA -0.204 4.137 4.340 0.000 0.000 0.208 268 L C 2.608 179.506 176.870 0.046 0.000 1.073 268 L CA 2.215 57.067 54.840 0.020 0.000 0.745 268 L CB -0.401 41.720 42.059 0.102 0.000 0.894 268 L HN 0.496 nan 8.230 nan 0.000 0.432 269 K N -0.349 120.158 120.400 0.180 0.000 2.074 269 K HA -0.242 4.078 4.320 0.000 0.000 0.209 269 K C 1.871 178.462 176.600 -0.015 0.000 1.048 269 K CA 1.745 58.081 56.287 0.083 0.000 0.926 269 K CB 0.070 32.681 32.500 0.185 0.000 0.713 269 K HN 0.354 nan 8.250 nan 0.000 0.444 270 E N 0.656 120.882 120.200 0.043 0.000 2.107 270 E HA -0.123 4.227 4.350 0.000 0.000 0.191 270 E C 2.177 178.780 176.600 0.004 0.000 0.982 270 E CA 0.619 57.048 56.400 0.049 0.000 0.809 270 E CB -0.180 29.593 29.700 0.122 0.000 0.756 270 E HN 0.340 nan 8.360 nan 0.000 0.459 271 L N 0.569 121.783 121.223 -0.016 0.000 2.012 271 L HA -0.198 4.142 4.340 0.000 0.000 0.210 271 L C 2.578 179.378 176.870 -0.115 0.000 1.073 271 L CA 1.006 55.826 54.840 -0.033 0.000 0.748 271 L CB -0.443 41.573 42.059 -0.072 0.000 0.891 271 L HN 0.113 nan 8.230 nan 0.000 0.431 272 L N -1.025 120.051 121.223 -0.244 0.000 2.083 272 L HA -0.245 4.095 4.340 0.000 0.000 0.209 272 L C 2.620 179.137 176.870 -0.589 0.000 1.083 272 L CA 1.318 55.849 54.840 -0.515 0.000 0.752 272 L CB -0.412 41.183 42.059 -0.774 0.000 0.899 272 L HN 0.386 nan 8.230 nan 0.000 0.433 273 Q N -0.472 119.121 119.800 -0.346 0.000 2.163 273 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 273 Q C 1.522 177.479 176.000 -0.072 0.000 0.954 273 Q CA 1.367 57.054 55.803 -0.194 0.000 0.851 273 Q CB 0.070 28.767 28.738 -0.068 0.000 0.928 273 Q HN 0.620 nan 8.270 nan 0.000 0.459 274 N N -0.743 117.939 118.700 -0.031 0.000 2.368 274 N HA 0.157 4.897 4.740 0.000 0.000 0.178 274 N C 0.408 175.941 175.510 0.038 0.000 1.076 274 N CA 0.232 53.297 53.050 0.025 0.000 0.889 274 N CB 1.083 39.609 38.487 0.065 0.000 1.040 274 N HN 0.203 nan 8.380 nan 0.000 0.463 275 G N 1.378 110.195 108.800 0.028 0.000 2.642 275 G HA2 -0.301 3.659 3.960 0.000 0.000 0.231 275 G HA3 -0.301 3.659 3.960 0.000 0.000 0.231 275 G C 0.249 175.240 174.900 0.152 0.000 1.338 275 G CA -0.112 45.028 45.100 0.066 0.000 0.883 275 G HN 0.071 nan 8.290 nan 0.000 0.570 276 M N 0.539 120.235 119.600 0.159 0.000 2.337 276 M HA 0.179 4.659 4.480 0.000 0.000 0.256 276 M C 1.076 177.386 176.300 0.016 0.000 1.075 276 M CA 0.278 55.716 55.300 0.230 0.000 1.024 276 M CB -0.023 32.725 32.600 0.247 0.000 1.429 276 M HN 0.629 nan 8.290 nan 0.000 0.497 277 N N 1.885 120.594 118.700 0.015 0.000 2.710 277 N HA -0.205 4.536 4.740 0.000 0.000 0.249 277 N C 0.844 176.303 175.510 -0.086 0.000 1.059 277 N CA 1.044 54.073 53.050 -0.034 0.000 0.720 277 N CB -1.220 37.240 38.487 -0.045 0.000 0.983 277 N HN 0.778 nan 8.380 nan 0.000 0.544 278 G N -1.276 107.482 108.800 -0.070 0.000 2.254 278 G HA2 -0.314 3.646 3.960 0.000 0.000 0.225 278 G HA3 -0.314 3.646 3.960 0.000 0.000 0.225 278 G C 0.360 175.183 174.900 -0.128 0.000 1.003 278 G CA 0.423 45.471 45.100 -0.087 0.000 0.622 278 G HN 0.511 nan 8.290 nan 0.000 0.507 279 R N 0.712 121.069 120.500 -0.238 0.000 2.574 279 R HA 0.638 4.978 4.340 0.000 0.000 0.266 279 R C 0.786 177.049 176.300 -0.062 0.000 1.157 279 R CA 0.520 56.412 56.100 -0.346 0.000 1.187 279 R CB 0.398 30.070 30.300 -1.047 0.000 1.179 279 R HN 0.445 nan 8.270 nan 0.000 0.600 280 T N -2.374 112.213 114.554 0.055 0.000 2.887 280 T HA 0.648 4.998 4.350 0.000 0.000 0.292 280 T C -0.324 174.658 174.700 0.470 0.000 1.087 280 T CA -0.865 61.384 62.100 0.248 0.000 1.009 280 T CB 1.122 70.089 68.868 0.166 0.000 1.203 280 T HN 0.341 nan 8.240 nan 0.000 0.518 281 I N 1.984 122.770 120.570 0.360 0.000 2.447 281 I HA 0.338 4.508 4.170 0.000 0.000 0.287 281 I C 0.091 176.242 176.117 0.056 0.000 1.023 281 I CA -1.142 60.248 61.300 0.150 0.000 1.083 281 I CB 1.649 39.520 38.000 -0.215 0.000 1.245 281 I HN 0.771 nan 8.210 nan 0.000 0.434 282 L N 6.810 128.016 121.223 -0.029 0.000 3.829 282 L HA -0.316 4.024 4.340 0.000 0.000 0.440 282 L C 1.286 178.263 176.870 0.178 0.000 1.192 282 L CA 0.871 55.728 54.840 0.028 0.000 0.848 282 L CB -1.680 40.328 42.059 -0.085 0.000 1.744 282 L HN 1.173 nan 8.230 nan 0.000 0.920 283 G N -1.356 107.543 108.800 0.166 0.000 2.184 283 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 283 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 283 G C 0.296 175.304 174.900 0.180 0.000 0.975 283 G CA 0.546 45.740 45.100 0.156 0.000 0.642 283 G HN 0.617 nan 8.290 nan 0.000 0.536 284 S N 0.566 116.422 115.700 0.259 0.000 2.508 284 S HA 0.685 5.155 4.470 0.000 0.000 0.284 284 S C 0.488 175.224 174.600 0.227 0.000 1.192 284 S CA 0.530 58.877 58.200 0.245 0.000 1.070 284 S CB 0.944 64.351 63.200 0.344 0.000 1.004 284 S HN 0.553 nan 8.310 nan 0.000 0.493 285 T N 4.615 119.259 114.554 0.150 0.000 2.875 285 T HA 0.633 4.983 4.350 0.000 0.000 0.284 285 T C 0.038 174.801 174.700 0.104 0.000 0.995 285 T CA -0.164 62.016 62.100 0.134 0.000 1.060 285 T CB 0.235 69.153 68.868 0.083 0.000 0.967 285 T HN 1.386 nan 8.240 nan 0.000 0.476 286 I N -0.575 120.054 120.570 0.099 0.000 7.855 286 I HA -0.150 4.020 4.170 0.000 0.000 0.206 286 I C -1.614 174.488 176.117 -0.024 0.000 1.847 286 I CA -0.535 60.786 61.300 0.035 0.000 2.037 286 I CB -0.908 37.085 38.000 -0.012 0.000 3.725 286 I HN 0.661 nan 8.210 nan 0.000 0.169 287 L N 4.685 125.874 121.223 -0.056 0.000 2.361 287 L HA 0.501 4.841 4.340 0.000 0.000 0.278 287 L C 0.611 177.164 176.870 -0.528 0.000 1.113 287 L CA -0.050 54.666 54.840 -0.207 0.000 0.849 287 L CB 0.756 42.854 42.059 0.065 0.000 1.155 287 L HN 0.614 nan 8.230 nan 0.000 0.452 288 E N 2.508 121.927 120.200 -1.302 0.000 2.259 288 E HA 0.072 4.422 4.350 0.000 0.000 0.281 288 E C -0.173 176.096 176.600 -0.551 0.000 1.027 288 E CA -0.240 55.562 56.400 -0.997 0.000 0.838 288 E CB 0.874 29.680 29.700 -1.489 0.000 1.066 288 E HN 0.558 nan 8.360 nan 0.000 0.401 289 D N 2.957 123.169 120.400 -0.313 0.000 2.571 289 D HA 0.025 4.665 4.640 0.000 0.000 0.239 289 D C -0.225 175.979 176.300 -0.161 0.000 1.267 289 D CA -0.022 53.870 54.000 -0.180 0.000 0.823 289 D CB 0.173 40.860 40.800 -0.189 0.000 1.056 289 D HN 0.454 nan 8.370 nan 0.000 0.494 290 E N 0.066 120.122 120.200 -0.240 0.000 2.685 290 E HA 0.186 4.536 4.350 0.000 0.000 0.208 290 E C -0.786 175.551 176.600 -0.437 0.000 0.996 290 E CA -0.331 55.871 56.400 -0.329 0.000 1.054 290 E CB 0.399 29.860 29.700 -0.399 0.000 1.075 290 E HN 0.177 nan 8.360 nan 0.000 0.460 291 F N 1.204 121.155 119.950 0.002 0.000 2.449 291 F HA 0.173 4.700 4.527 0.000 0.000 0.342 291 F C 1.023 176.900 175.800 0.129 0.000 1.127 291 F CA -1.030 57.036 58.000 0.110 0.000 0.975 291 F CB 1.445 40.606 39.000 0.269 0.000 1.146 291 F HN -0.192 nan 8.300 nan 0.000 0.444 292 T N 0.372 115.116 114.554 0.317 0.000 2.828 292 T HA 0.211 4.561 4.350 0.000 0.000 0.290 292 T C -1.930 172.924 174.700 0.257 0.000 1.019 292 T CA -1.672 60.608 62.100 0.300 0.000 1.031 292 T CB 1.202 70.321 68.868 0.419 0.000 1.001 292 T HN 0.249 nan 8.240 nan 0.000 0.531 293 P HA -0.117 nan 4.420 nan 0.000 0.216 293 P C 1.094 178.256 177.300 -0.230 0.000 1.154 293 P CA 1.374 64.372 63.100 -0.170 0.000 0.865 293 P CB -0.213 31.212 31.700 -0.459 0.000 0.789 294 F N -0.136 119.879 119.950 0.108 0.000 2.128 294 F HA -0.122 4.405 4.527 0.000 0.000 0.295 294 F C 2.134 178.009 175.800 0.126 0.000 1.100 294 F CA 1.222 59.287 58.000 0.108 0.000 1.260 294 F CB -1.619 37.450 39.000 0.114 0.000 1.009 294 F HN -0.112 nan 8.300 nan 0.000 0.476 295 D N 0.674 121.297 120.400 0.370 0.000 2.133 295 D HA -0.176 4.464 4.640 0.000 0.000 0.192 295 D C 2.513 178.977 176.300 0.274 0.000 1.001 295 D CA 1.561 55.734 54.000 0.289 0.000 0.844 295 D CB -0.908 40.110 40.800 0.363 0.000 0.944 295 D HN 0.143 nan 8.370 nan 0.000 0.447 296 V N 0.660 120.742 119.914 0.280 0.000 2.307 296 V HA -0.196 3.924 4.120 0.000 0.000 0.245 296 V C 2.705 178.896 176.094 0.163 0.000 1.045 296 V CA 0.993 63.454 62.300 0.269 0.000 1.024 296 V CB -0.423 31.485 31.823 0.142 0.000 0.651 296 V HN 0.055 nan 8.190 nan 0.000 0.449 297 V N 0.449 120.413 119.914 0.082 0.000 2.255 297 V HA -0.318 3.802 4.120 0.000 0.000 0.247 297 V C 2.640 178.779 176.094 0.075 0.000 1.051 297 V CA 2.630 64.959 62.300 0.048 0.000 1.018 297 V CB -0.821 31.005 31.823 0.004 0.000 0.641 297 V HN 0.585 nan 8.190 nan 0.000 0.445 298 R N 0.133 120.695 120.500 0.103 0.000 2.096 298 R HA -0.284 4.056 4.340 0.000 0.000 0.240 298 R C 2.335 178.656 176.300 0.036 0.000 1.139 298 R CA 2.543 58.687 56.100 0.073 0.000 0.952 298 R CB -0.354 29.996 30.300 0.083 0.000 0.854 298 R HN 0.667 nan 8.270 nan 0.000 0.436 299 Q N -0.570 119.254 119.800 0.040 0.000 2.354 299 Q HA -0.037 4.303 4.340 0.000 0.000 0.203 299 Q C 1.478 177.498 176.000 0.032 0.000 0.933 299 Q CA 1.013 56.795 55.803 -0.035 0.000 0.901 299 Q CB 0.229 28.843 28.738 -0.208 0.000 1.007 299 Q HN 0.483 nan 8.270 nan 0.000 0.495 300 C N 0.434 119.805 119.300 0.119 0.000 2.539 300 C HA 0.133 4.593 4.460 0.000 0.000 0.268 300 C C 2.193 177.213 174.990 0.050 0.000 1.395 300 C CA 0.673 59.759 59.018 0.114 0.000 1.757 300 C CB -0.457 27.351 27.740 0.114 0.000 1.851 300 C HN 0.653 nan 8.230 nan 0.000 0.545 301 S N -1.083 114.637 115.700 0.035 0.000 2.666 301 S HA 0.370 4.840 4.470 0.000 0.000 0.239 301 S C 1.094 175.698 174.600 0.007 0.000 1.031 301 S CA 0.808 59.018 58.200 0.017 0.000 1.015 301 S CB -0.044 63.165 63.200 0.015 0.000 0.981 301 S HN 0.947 nan 8.310 nan 0.000 0.547 302 G N 1.894 110.695 108.800 0.002 0.000 2.314 302 G HA2 -0.210 3.750 3.960 0.000 0.000 0.292 302 G HA3 -0.210 3.750 3.960 0.000 0.000 0.292 302 G C 0.107 175.000 174.900 -0.012 0.000 1.059 302 G CA 0.166 45.260 45.100 -0.011 0.000 0.982 302 G HN 1.598 nan 8.290 nan 0.000 0.505 303 V N 0.648 120.555 119.914 -0.011 0.000 2.655 303 V HA 0.725 4.846 4.120 0.000 0.000 0.300 303 V C 0.864 176.948 176.094 -0.016 0.000 1.044 303 V CA 1.162 63.447 62.300 -0.025 0.000 1.095 303 V CB 1.095 32.893 31.823 -0.041 0.000 0.952 303 V HN 1.379 nan 8.190 nan 0.000 0.485 304 T N 0.000 114.538 114.554 -0.027 0.000 3.816 304 T HA 0.000 4.350 4.350 0.000 0.000 0.228 304 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 304 T CB 0.000 68.869 68.868 0.002 0.000 0.612 304 T HN 0.000 nan 8.240 nan 0.000 0.658