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 2z9j_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 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 0.000 174.632 174.600 0.054 0.000 1.055 1 S CA 0.000 58.223 58.200 0.039 0.000 1.107 1 S CB 0.000 63.226 63.200 0.044 0.000 0.593 2 G N 0.441 109.284 108.800 0.072 0.000 3.209 2 G HA2 0.781 4.739 3.960 -0.003 0.000 0.236 2 G HA3 0.781 4.739 3.960 -0.003 0.000 0.236 2 G C -1.885 173.124 174.900 0.182 0.000 1.329 2 G CA -0.600 44.562 45.100 0.104 0.000 1.015 2 G HN 0.726 nan 8.290 nan 0.000 0.571 3 F N 0.572 120.525 119.950 0.005 0.000 2.612 3 F HA 0.664 5.188 4.527 -0.004 0.000 0.332 3 F C 0.045 175.882 175.800 0.062 0.000 1.167 3 F CA -0.862 57.135 58.000 -0.006 0.000 0.970 3 F CB 1.473 40.426 39.000 -0.079 0.000 1.234 3 F HN 0.260 nan 8.300 nan 0.000 0.453 4 R N 3.221 123.554 120.500 -0.278 0.000 2.854 4 R HA 0.406 4.743 4.340 -0.003 0.000 0.271 4 R C -1.064 175.162 176.300 -0.123 0.000 0.996 4 R CA -1.453 54.580 56.100 -0.112 0.000 0.961 4 R CB 2.159 32.429 30.300 -0.050 0.000 1.182 4 R HN 0.491 nan 8.270 nan 0.000 0.479 5 K N 2.304 122.745 120.400 0.069 0.000 2.368 5 K HA 0.189 4.507 4.320 -0.003 0.000 0.282 5 K C -0.679 175.838 176.600 -0.137 0.000 1.035 5 K CA 0.724 56.977 56.287 -0.056 0.000 0.973 5 K CB 0.569 32.955 32.500 -0.191 0.000 0.957 5 K HN 0.406 nan 8.250 nan 0.000 0.474 6 M N 2.869 122.351 119.600 -0.196 0.000 2.572 6 M HA 0.517 4.995 4.480 -0.003 0.000 0.299 6 M C -0.863 175.278 176.300 -0.266 0.000 1.205 6 M CA -1.156 54.027 55.300 -0.194 0.000 0.876 6 M CB 2.394 34.883 32.600 -0.185 0.000 1.728 6 M HN 0.733 nan 8.290 nan 0.000 0.458 7 A N 1.252 123.950 122.820 -0.203 0.000 2.294 7 A HA 0.847 5.165 4.320 -0.003 0.000 0.330 7 A C -1.006 176.474 177.584 -0.173 0.000 1.133 7 A CA -0.489 51.421 52.037 -0.213 0.000 0.836 7 A CB 0.548 19.485 19.000 -0.105 0.000 1.190 7 A HN 0.648 nan 8.150 nan 0.000 0.492 8 F N 0.586 120.502 119.950 -0.056 0.000 2.444 8 F HA 0.369 4.895 4.527 -0.003 0.000 0.331 8 F C -1.683 174.190 175.800 0.121 0.000 1.167 8 F CA -1.277 56.752 58.000 0.049 0.000 1.262 8 F CB 0.093 39.163 39.000 0.115 0.000 1.196 8 F HN 0.294 nan 8.300 nan 0.000 0.583 9 P HA 0.031 nan 4.420 nan 0.000 0.268 9 P C -0.030 177.432 177.300 0.269 0.000 1.204 9 P CA 0.182 63.412 63.100 0.218 0.000 0.768 9 P CB 0.589 32.386 31.700 0.162 0.000 0.842 10 S N 0.929 116.762 115.700 0.222 0.000 2.577 10 S HA 0.095 4.563 4.470 -0.003 0.000 0.219 10 S C 1.954 176.580 174.600 0.043 0.000 0.962 10 S CA 0.246 58.570 58.200 0.206 0.000 0.921 10 S CB -0.677 62.673 63.200 0.250 0.000 0.789 10 S HN 0.482 nan 8.310 nan 0.000 0.497 11 G N 2.937 111.761 108.800 0.041 0.000 2.476 11 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.218 11 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.218 11 G C 1.451 176.329 174.900 -0.036 0.000 1.164 11 G CA 0.839 45.945 45.100 0.010 0.000 0.768 11 G HN 0.578 nan 8.290 nan 0.000 0.560 12 K N -0.230 120.125 120.400 -0.075 0.000 2.211 12 K HA -0.010 4.308 4.320 -0.003 0.000 0.204 12 K C 2.403 178.917 176.600 -0.144 0.000 1.047 12 K CA 1.026 57.247 56.287 -0.110 0.000 0.935 12 K CB -0.077 32.340 32.500 -0.138 0.000 0.728 12 K HN 0.295 nan 8.250 nan 0.000 0.452 13 V N 1.047 120.815 119.914 -0.243 0.000 2.725 13 V HA -0.094 4.024 4.120 -0.003 0.000 0.247 13 V C 1.751 177.811 176.094 -0.057 0.000 1.058 13 V CA 1.139 63.318 62.300 -0.202 0.000 1.080 13 V CB -0.177 31.323 31.823 -0.538 0.000 0.713 13 V HN 0.254 nan 8.190 nan 0.000 0.465 14 E N 1.099 121.277 120.200 -0.037 0.000 2.118 14 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 14 E C 2.233 178.849 176.600 0.026 0.000 0.992 14 E CA 1.328 57.739 56.400 0.018 0.000 0.804 14 E CB -0.375 29.343 29.700 0.031 0.000 0.741 14 E HN 0.629 nan 8.360 nan 0.000 0.458 15 G N -0.036 108.764 108.800 0.001 0.000 2.679 15 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.212 15 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.212 15 G C 1.224 176.123 174.900 -0.003 0.000 1.137 15 G CA 0.430 45.528 45.100 -0.003 0.000 0.787 15 G HN 0.283 nan 8.290 nan 0.000 0.534 16 C N 0.618 119.926 119.300 0.014 0.000 3.038 16 C HA 0.444 4.902 4.460 -0.003 0.000 0.279 16 C C 0.511 175.568 174.990 0.111 0.000 1.276 16 C CA -0.832 58.207 59.018 0.035 0.000 1.697 16 C CB -0.765 26.964 27.740 -0.018 0.000 2.032 16 C HN 0.233 nan 8.230 nan 0.000 0.636 17 M N 2.337 121.997 119.600 0.099 0.000 2.180 17 M HA 0.472 4.950 4.480 -0.003 0.000 0.358 17 M C -0.059 176.306 176.300 0.109 0.000 1.233 17 M CA 0.119 55.469 55.300 0.085 0.000 1.114 17 M CB 0.491 33.125 32.600 0.058 0.000 1.594 17 M HN 0.195 nan 8.290 nan 0.000 0.467 18 V N 1.240 121.192 119.914 0.064 0.000 3.158 18 V HA 0.675 4.793 4.120 -0.003 0.000 0.311 18 V C -0.894 175.187 176.094 -0.022 0.000 1.181 18 V CA -1.036 61.272 62.300 0.013 0.000 1.054 18 V CB 2.094 33.878 31.823 -0.065 0.000 1.085 18 V HN 0.862 nan 8.190 nan 0.000 0.446 19 Q N 0.547 120.324 119.800 -0.039 0.000 2.293 19 Q HA 0.729 5.067 4.340 -0.003 0.000 0.261 19 Q C -1.786 174.182 176.000 -0.053 0.000 0.960 19 Q CA -0.631 55.153 55.803 -0.031 0.000 0.882 19 Q CB 2.093 30.826 28.738 -0.008 0.000 1.275 19 Q HN 0.788 nan 8.270 nan 0.000 0.445 20 V N 3.499 123.385 119.914 -0.047 0.000 2.444 20 V HA 0.462 4.579 4.120 -0.003 0.000 0.294 20 V C -0.522 175.573 176.094 0.001 0.000 1.022 20 V CA -0.536 61.740 62.300 -0.040 0.000 0.850 20 V CB 1.873 33.651 31.823 -0.076 0.000 0.992 20 V HN 0.850 nan 8.190 nan 0.000 0.426 21 T N 3.428 117.998 114.554 0.026 0.000 2.841 21 T HA 0.424 4.772 4.350 -0.003 0.000 0.283 21 T C -0.869 173.856 174.700 0.041 0.000 1.000 21 T CA -0.358 61.759 62.100 0.029 0.000 0.977 21 T CB 1.456 70.330 68.868 0.010 0.000 0.979 21 T HN 0.730 nan 8.240 nan 0.000 0.446 22 C N 3.797 123.109 119.300 0.019 0.000 2.547 22 C HA 0.716 5.174 4.460 -0.003 0.000 0.327 22 C C 1.195 176.151 174.990 -0.057 0.000 1.076 22 C CA 0.794 59.778 59.018 -0.055 0.000 1.390 22 C CB -1.277 26.458 27.740 -0.008 0.000 1.918 22 C HN 1.274 nan 8.230 nan 0.000 0.438 23 G N 4.969 113.723 108.800 -0.076 0.000 2.543 23 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.286 23 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.286 23 G C 0.878 175.766 174.900 -0.020 0.000 1.153 23 G CA 1.090 46.160 45.100 -0.050 0.000 0.968 23 G HN 1.597 nan 8.290 nan 0.000 0.544 24 T N -1.921 112.629 114.554 -0.006 0.000 3.105 24 T HA 0.489 4.837 4.350 -0.003 0.000 0.253 24 T C 0.712 175.426 174.700 0.023 0.000 1.047 24 T CA 1.339 63.444 62.100 0.008 0.000 0.944 24 T CB 0.251 69.124 68.868 0.009 0.000 1.016 24 T HN 0.774 nan 8.240 nan 0.000 0.544 25 T N 2.920 117.490 114.554 0.027 0.000 2.743 25 T HA 0.514 4.862 4.350 -0.003 0.000 0.292 25 T C -0.532 174.193 174.700 0.042 0.000 0.972 25 T CA -0.285 61.844 62.100 0.048 0.000 0.967 25 T CB 1.297 70.205 68.868 0.067 0.000 0.926 25 T HN 0.191 nan 8.240 nan 0.000 0.459 26 T N 5.048 119.630 114.554 0.046 0.000 2.824 26 T HA 0.708 5.056 4.350 -0.003 0.000 0.282 26 T C -0.670 174.051 174.700 0.035 0.000 0.993 26 T CA -0.705 61.417 62.100 0.036 0.000 0.967 26 T CB 0.897 69.788 68.868 0.039 0.000 0.960 26 T HN 0.466 nan 8.240 nan 0.000 0.441 27 L N 0.850 122.074 121.223 0.001 0.000 2.485 27 L HA 0.733 5.071 4.340 -0.003 0.000 0.245 27 L C -0.743 176.096 176.870 -0.051 0.000 1.137 27 L CA -1.180 53.645 54.840 -0.025 0.000 0.954 27 L CB 0.585 42.601 42.059 -0.072 0.000 1.560 27 L HN 0.307 nan 8.230 nan 0.000 0.403 28 N N -0.421 118.230 118.700 -0.080 0.000 2.492 28 N HA 0.703 5.441 4.740 -0.003 0.000 0.289 28 N C -0.587 174.858 175.510 -0.109 0.000 1.133 28 N CA 0.001 53.004 53.050 -0.078 0.000 0.961 28 N CB 1.893 40.335 38.487 -0.074 0.000 1.186 28 N HN 0.986 nan 8.380 nan 0.000 0.493 29 G N -0.012 108.737 108.800 -0.085 0.000 2.574 29 G HA2 0.531 4.489 3.960 -0.003 0.000 0.299 29 G HA3 0.531 4.489 3.960 -0.003 0.000 0.299 29 G C -1.496 173.376 174.900 -0.045 0.000 1.298 29 G CA -0.448 44.597 45.100 -0.092 0.000 0.952 29 G HN 0.382 nan 8.290 nan 0.000 0.477 30 L N 0.986 122.189 121.223 -0.034 0.000 2.287 30 L HA 0.715 5.053 4.340 -0.003 0.000 0.287 30 L C -1.294 175.655 176.870 0.132 0.000 1.022 30 L CA -0.998 53.818 54.840 -0.040 0.000 0.814 30 L CB 1.173 43.070 42.059 -0.270 0.000 1.217 30 L HN 0.562 nan 8.230 nan 0.000 0.420 31 W N 7.989 129.237 121.300 -0.087 0.000 2.283 31 W HA 0.604 5.262 4.660 -0.003 0.000 0.317 31 W C -1.901 174.582 176.519 -0.060 0.000 1.042 31 W CA -1.345 55.968 57.345 -0.053 0.000 1.348 31 W CB 0.650 30.080 29.460 -0.050 0.000 1.216 31 W HN 0.371 nan 8.180 nan 0.000 0.404 32 L N 8.213 129.495 121.223 0.099 0.000 2.376 32 L HA 0.286 4.624 4.340 -0.003 0.000 0.275 32 L C 0.439 177.324 176.870 0.024 0.000 0.987 32 L CA -0.777 54.002 54.840 -0.102 0.000 0.828 32 L CB 1.639 43.523 42.059 -0.291 0.000 1.249 32 L HN 0.428 nan 8.230 nan 0.000 0.409 33 D N 1.775 122.125 120.400 -0.083 0.000 3.452 33 D HA -0.266 4.372 4.640 -0.003 0.000 0.164 33 D C 0.281 176.650 176.300 0.115 0.000 1.074 33 D CA 2.054 56.054 54.000 0.000 0.000 1.069 33 D CB -0.182 40.669 40.800 0.085 0.000 0.527 33 D HN 0.929 nan 8.370 nan 0.000 0.558 34 D N 0.530 121.024 120.400 0.156 0.000 2.587 34 D HA 0.187 4.825 4.640 -0.003 0.000 0.233 34 D C -0.401 175.982 176.300 0.139 0.000 1.213 34 D CA 0.036 54.165 54.000 0.216 0.000 0.827 34 D CB -0.135 40.742 40.800 0.129 0.000 1.006 34 D HN 0.101 nan 8.370 nan 0.000 0.490 35 T N -0.160 114.481 114.554 0.146 0.000 2.886 35 T HA 0.432 4.780 4.350 -0.003 0.000 0.292 35 T C -0.978 173.679 174.700 -0.072 0.000 1.012 35 T CA -0.775 61.280 62.100 -0.076 0.000 0.982 35 T CB 2.573 71.297 68.868 -0.240 0.000 1.018 35 T HN 0.014 nan 8.240 nan 0.000 0.451 36 V N 4.606 124.366 119.914 -0.257 0.000 2.448 36 V HA 0.641 4.758 4.120 -0.003 0.000 0.295 36 V C -1.775 174.108 176.094 -0.351 0.000 1.025 36 V CA -0.668 61.524 62.300 -0.180 0.000 0.859 36 V CB 0.647 32.351 31.823 -0.200 0.000 0.988 36 V HN 0.862 nan 8.190 nan 0.000 0.431 37 Y N 5.985 126.203 120.300 -0.137 0.000 2.342 37 Y HA 0.738 5.286 4.550 -0.003 0.000 0.334 37 Y C 0.604 176.363 175.900 -0.234 0.000 1.067 37 Y CA -0.325 57.663 58.100 -0.187 0.000 1.128 37 Y CB 1.543 39.876 38.460 -0.212 0.000 1.200 37 Y HN 0.985 nan 8.280 nan 0.000 0.464 38 C N 1.314 120.534 119.300 -0.134 0.000 3.318 38 C HA 0.679 5.137 4.460 -0.003 0.000 0.322 38 C C -3.087 171.720 174.990 -0.306 0.000 1.398 38 C CA -2.916 55.964 59.018 -0.230 0.000 1.339 38 C CB 1.724 29.328 27.740 -0.228 0.000 1.668 38 C HN 0.499 nan 8.230 nan 0.000 0.462 39 P HA 0.261 nan 4.420 nan 0.000 0.271 39 P C 0.788 177.844 177.300 -0.407 0.000 1.220 39 P CA -0.003 62.737 63.100 -0.600 0.000 0.768 39 P CB 0.496 31.551 31.700 -1.075 0.000 0.848 40 R N 4.577 124.930 120.500 -0.244 0.000 2.159 40 R HA -0.198 4.140 4.340 -0.003 0.000 0.237 40 R C 1.537 177.805 176.300 -0.053 0.000 1.131 40 R CA 1.502 57.489 56.100 -0.188 0.000 0.982 40 R CB -1.033 29.084 30.300 -0.305 0.000 0.868 40 R HN 0.622 nan 8.270 nan 0.000 0.453 41 H N 0.247 119.328 119.070 0.019 0.000 2.568 41 H HA 0.036 4.589 4.556 -0.003 0.000 0.275 41 H C 1.500 176.914 175.328 0.144 0.000 1.028 41 H CA 0.668 56.851 56.048 0.225 0.000 1.173 41 H CB 0.060 29.971 29.762 0.249 0.000 1.335 41 H HN 0.174 nan 8.280 nan 0.000 0.614 42 V N 2.277 122.175 119.914 -0.027 0.000 2.913 42 V HA -0.137 3.981 4.120 -0.003 0.000 0.260 42 V C 1.965 178.138 176.094 0.131 0.000 1.098 42 V CA 1.128 63.444 62.300 0.027 0.000 1.121 42 V CB -0.630 31.176 31.823 -0.029 0.000 0.714 42 V HN 0.626 nan 8.190 nan 0.000 0.487 43 I N -2.362 118.320 120.570 0.187 0.000 3.812 43 I HA 0.308 4.476 4.170 -0.003 0.000 0.319 43 I C 0.155 176.355 176.117 0.139 0.000 1.353 43 I CA -0.396 61.001 61.300 0.161 0.000 1.170 43 I CB -0.807 37.317 38.000 0.207 0.000 1.057 43 I HN 0.128 nan 8.210 nan 0.000 0.411 44 C N 0.544 119.940 119.300 0.160 0.000 2.561 44 C HA 0.640 5.098 4.460 -0.003 0.000 0.319 44 C C 1.122 176.158 174.990 0.076 0.000 1.198 44 C CA -0.059 59.026 59.018 0.113 0.000 1.665 44 C CB 1.901 29.735 27.740 0.156 0.000 2.258 44 C HN 0.501 nan 8.230 nan 0.000 0.493 45 T N 0.747 115.322 114.554 0.035 0.000 2.990 45 T HA 0.448 4.796 4.350 -0.003 0.000 0.296 45 T C 1.312 176.024 174.700 0.019 0.000 1.189 45 T CA 0.282 62.396 62.100 0.024 0.000 0.938 45 T CB 0.237 69.109 68.868 0.006 0.000 1.994 45 T HN 0.792 nan 8.240 nan 0.000 0.584 46 A N 0.581 123.407 122.820 0.009 0.000 1.831 46 A HA 0.021 4.339 4.320 -0.003 0.000 0.213 46 A C 2.068 179.648 177.584 -0.007 0.000 1.223 46 A CA 0.797 52.836 52.037 0.004 0.000 0.604 46 A CB -0.853 18.149 19.000 0.005 0.000 0.878 46 A HN 0.667 nan 8.150 nan 0.000 0.450 47 E N 0.680 120.873 120.200 -0.011 0.000 2.333 47 E HA -0.193 4.155 4.350 -0.003 0.000 0.200 47 E C 1.319 177.900 176.600 -0.032 0.000 1.010 47 E CA 1.170 57.558 56.400 -0.019 0.000 0.841 47 E CB -0.398 29.291 29.700 -0.018 0.000 0.757 47 E HN 0.538 nan 8.360 nan 0.000 0.508 48 D N -0.100 120.279 120.400 -0.034 0.000 2.117 48 D HA -0.133 4.505 4.640 -0.003 0.000 0.198 48 D C 1.808 178.059 176.300 -0.082 0.000 0.982 48 D CA 0.680 54.644 54.000 -0.061 0.000 0.828 48 D CB -0.151 40.621 40.800 -0.046 0.000 0.967 48 D HN 0.151 nan 8.370 nan 0.000 0.464 49 M N 0.153 119.725 119.600 -0.047 0.000 2.260 49 M HA -0.110 4.368 4.480 -0.003 0.000 0.261 49 M C 0.643 176.914 176.300 -0.048 0.000 1.066 49 M CA 0.547 55.823 55.300 -0.041 0.000 1.082 49 M CB -0.984 31.597 32.600 -0.032 0.000 1.388 49 M HN -0.030 nan 8.290 nan 0.000 0.419 50 L N 1.595 122.790 121.223 -0.046 0.000 2.436 50 L HA 0.091 4.429 4.340 -0.003 0.000 0.244 50 L C 0.501 177.340 176.870 -0.053 0.000 1.396 50 L CA 0.376 55.193 54.840 -0.039 0.000 1.217 50 L CB -2.054 39.986 42.059 -0.031 0.000 1.420 50 L HN 0.466 nan 8.230 nan 0.000 0.434 51 N N 0.478 119.142 118.700 -0.061 0.000 2.643 51 N HA -0.112 4.626 4.740 -0.003 0.000 0.267 51 N C -2.457 172.974 175.510 -0.132 0.000 1.158 51 N CA -0.280 52.727 53.050 -0.072 0.000 0.684 51 N CB 0.216 38.676 38.487 -0.044 0.000 0.879 51 N HN 0.288 nan 8.380 nan 0.000 0.553 52 P HA 0.123 nan 4.420 nan 0.000 0.279 52 P C -1.068 176.007 177.300 -0.374 0.000 1.252 52 P CA -0.333 62.548 63.100 -0.363 0.000 0.811 52 P CB 0.759 32.100 31.700 -0.598 0.000 1.035 53 N N 1.152 119.703 118.700 -0.249 0.000 2.801 53 N HA 0.081 4.819 4.740 -0.003 0.000 0.235 53 N C 0.833 176.297 175.510 -0.077 0.000 1.069 53 N CA -0.331 52.649 53.050 -0.117 0.000 0.946 53 N CB -0.257 38.201 38.487 -0.049 0.000 1.212 53 N HN 0.297 nan 8.380 nan 0.000 0.509 54 Y N 1.120 121.446 120.300 0.044 0.000 2.151 54 Y HA -0.275 4.273 4.550 -0.003 0.000 0.284 54 Y C 2.147 178.078 175.900 0.052 0.000 1.166 54 Y CA 1.258 59.392 58.100 0.057 0.000 1.163 54 Y CB 0.212 38.712 38.460 0.067 0.000 0.974 54 Y HN 0.464 nan 8.280 nan 0.000 0.511 55 E N 0.478 120.795 120.200 0.194 0.000 2.023 55 E HA -0.250 4.098 4.350 -0.003 0.000 0.196 55 E C 1.776 178.430 176.600 0.089 0.000 1.003 55 E CA 1.827 58.298 56.400 0.119 0.000 0.809 55 E CB -0.370 29.379 29.700 0.081 0.000 0.755 55 E HN 0.432 nan 8.360 nan 0.000 0.449 56 D N -0.836 119.601 120.400 0.061 0.000 2.117 56 D HA -0.126 4.512 4.640 -0.003 0.000 0.197 56 D C 1.897 178.222 176.300 0.042 0.000 0.987 56 D CA 1.024 55.047 54.000 0.038 0.000 0.829 56 D CB -0.100 40.708 40.800 0.013 0.000 0.961 56 D HN 0.193 nan 8.370 nan 0.000 0.460 57 L N -0.258 120.994 121.223 0.048 0.000 2.131 57 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 57 L C 2.289 179.212 176.870 0.088 0.000 1.092 57 L CA 0.332 55.202 54.840 0.051 0.000 0.759 57 L CB -0.344 41.743 42.059 0.047 0.000 0.903 57 L HN 0.196 nan 8.230 nan 0.000 0.435 58 L N -0.111 121.194 121.223 0.136 0.000 2.072 58 L HA -0.135 4.203 4.340 -0.003 0.000 0.205 58 L C 2.297 179.260 176.870 0.155 0.000 1.079 58 L CA 1.590 56.538 54.840 0.179 0.000 0.752 58 L CB -0.324 41.855 42.059 0.200 0.000 0.906 58 L HN 0.092 nan 8.230 nan 0.000 0.436 59 I N -0.529 120.103 120.570 0.103 0.000 2.151 59 I HA -0.365 3.803 4.170 -0.003 0.000 0.243 59 I C 2.330 178.480 176.117 0.055 0.000 1.080 59 I CA 1.368 62.715 61.300 0.078 0.000 1.339 59 I CB -0.384 37.645 38.000 0.048 0.000 1.039 59 I HN 0.238 nan 8.210 nan 0.000 0.409 60 R N 0.745 121.261 120.500 0.028 0.000 2.303 60 R HA -0.060 4.278 4.340 -0.003 0.000 0.225 60 R C 0.274 176.542 176.300 -0.054 0.000 1.114 60 R CA 0.630 56.724 56.100 -0.009 0.000 1.007 60 R CB -0.250 30.039 30.300 -0.018 0.000 0.861 60 R HN 0.244 nan 8.270 nan 0.000 0.471 61 K N 1.120 121.494 120.400 -0.043 0.000 2.098 61 K HA 0.260 4.578 4.320 -0.003 0.000 0.258 61 K C 0.158 176.658 176.600 -0.166 0.000 0.973 61 K CA -0.275 55.901 56.287 -0.184 0.000 0.898 61 K CB 1.926 34.298 32.500 -0.214 0.000 1.057 61 K HN 0.002 nan 8.250 nan 0.000 0.447 62 S N 0.096 115.542 115.700 -0.424 0.000 2.632 62 S HA 0.335 4.803 4.470 -0.003 0.000 0.289 62 S C 0.658 174.951 174.600 -0.512 0.000 1.115 62 S CA -0.829 57.155 58.200 -0.361 0.000 0.889 62 S CB 1.236 64.156 63.200 -0.467 0.000 1.116 62 S HN 0.429 nan 8.310 nan 0.000 0.486 63 N N 2.073 120.665 118.700 -0.180 0.000 2.060 63 N HA -0.205 4.533 4.740 -0.003 0.000 0.195 63 N C 1.597 177.080 175.510 -0.045 0.000 1.028 63 N CA 2.215 55.267 53.050 0.003 0.000 0.861 63 N CB -1.015 37.557 38.487 0.142 0.000 1.029 63 N HN 0.912 nan 8.380 nan 0.000 0.428 64 H N -0.952 118.090 119.070 -0.048 0.000 2.567 64 H HA 0.218 4.771 4.556 -0.003 0.000 0.276 64 H C 1.086 176.316 175.328 -0.164 0.000 1.016 64 H CA 0.572 56.577 56.048 -0.072 0.000 1.186 64 H CB -0.360 29.367 29.762 -0.057 0.000 1.351 64 H HN 0.035 nan 8.280 nan 0.000 0.605 65 S N 0.175 115.551 115.700 -0.541 0.000 2.489 65 S HA 0.058 4.526 4.470 -0.003 0.000 0.228 65 S C -0.038 174.151 174.600 -0.686 0.000 0.995 65 S CA 0.143 57.948 58.200 -0.658 0.000 0.934 65 S CB -0.169 62.457 63.200 -0.957 0.000 0.771 65 S HN 0.199 nan 8.310 nan 0.000 0.522 66 F N 1.254 121.101 119.950 -0.172 0.000 2.411 66 F HA 0.519 5.044 4.527 -0.003 0.000 0.352 66 F C -0.309 175.429 175.800 -0.104 0.000 1.123 66 F CA -1.246 56.669 58.000 -0.141 0.000 1.044 66 F CB 0.861 39.757 39.000 -0.172 0.000 1.135 66 F HN -0.100 nan 8.300 nan 0.000 0.461 67 L N 5.194 126.463 121.223 0.077 0.000 2.264 67 L HA 0.589 4.927 4.340 -0.003 0.000 0.287 67 L C -0.846 176.018 176.870 -0.010 0.000 1.039 67 L CA -0.357 54.493 54.840 0.016 0.000 0.829 67 L CB 0.803 42.860 42.059 -0.004 0.000 1.211 67 L HN 0.363 nan 8.230 nan 0.000 0.427 68 V N 5.000 124.880 119.914 -0.057 0.000 2.435 68 V HA 0.504 4.622 4.120 -0.003 0.000 0.290 68 V C -0.236 175.771 176.094 -0.145 0.000 1.030 68 V CA -0.564 61.659 62.300 -0.127 0.000 0.881 68 V CB 1.521 33.216 31.823 -0.213 0.000 0.983 68 V HN 0.763 nan 8.190 nan 0.000 0.445 69 Q N 3.003 122.722 119.800 -0.134 0.000 2.292 69 Q HA 0.727 5.065 4.340 -0.003 0.000 0.270 69 Q C -1.048 174.888 176.000 -0.107 0.000 1.024 69 Q CA -0.616 55.122 55.803 -0.110 0.000 0.768 69 Q CB 1.999 30.705 28.738 -0.053 0.000 1.250 69 Q HN 0.893 nan 8.270 nan 0.000 0.447 70 A N 3.253 126.001 122.820 -0.119 0.000 2.267 70 A HA 0.778 5.096 4.320 -0.003 0.000 0.315 70 A C 0.573 178.177 177.584 0.032 0.000 1.297 70 A CA 0.401 52.416 52.037 -0.036 0.000 0.865 70 A CB 0.568 19.512 19.000 -0.092 0.000 1.165 70 A HN 1.123 nan 8.150 nan 0.000 0.513 71 G N 3.163 111.995 108.800 0.054 0.000 2.556 71 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.283 71 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.283 71 G C 0.239 175.156 174.900 0.030 0.000 1.177 71 G CA 0.720 45.852 45.100 0.053 0.000 0.978 71 G HN 1.857 nan 8.290 nan 0.000 0.554 72 N N -0.143 118.574 118.700 0.028 0.000 2.380 72 N HA 0.463 5.201 4.740 -0.003 0.000 0.255 72 N C -0.367 175.147 175.510 0.007 0.000 1.158 72 N CA 0.270 53.329 53.050 0.016 0.000 0.878 72 N CB 1.126 39.624 38.487 0.019 0.000 1.138 72 N HN 0.612 nan 8.380 nan 0.000 0.509 73 V N 0.317 120.231 119.914 -0.001 0.000 2.604 73 V HA 0.324 4.442 4.120 -0.003 0.000 0.305 73 V C -0.452 175.609 176.094 -0.055 0.000 1.043 73 V CA -0.933 61.358 62.300 -0.015 0.000 0.888 73 V CB 1.968 33.793 31.823 0.003 0.000 0.995 73 V HN 0.229 nan 8.190 nan 0.000 0.429 74 Q N 3.298 123.066 119.800 -0.054 0.000 2.267 74 Q HA 0.468 4.806 4.340 -0.003 0.000 0.255 74 Q C -1.124 174.810 176.000 -0.109 0.000 0.923 74 Q CA -0.665 55.092 55.803 -0.077 0.000 0.925 74 Q CB 2.037 30.747 28.738 -0.048 0.000 1.195 74 Q HN 0.405 nan 8.270 nan 0.000 0.417 75 L N 2.654 123.773 121.223 -0.173 0.000 2.265 75 L HA 0.320 4.658 4.340 -0.003 0.000 0.289 75 L C 0.396 177.178 176.870 -0.145 0.000 1.033 75 L CA -0.085 54.623 54.840 -0.220 0.000 0.814 75 L CB 1.094 42.885 42.059 -0.446 0.000 1.203 75 L HN 0.416 nan 8.230 nan 0.000 0.423 76 R N 2.576 123.024 120.500 -0.087 0.000 2.421 76 R HA 0.259 4.597 4.340 -0.003 0.000 0.305 76 R C -0.589 175.685 176.300 -0.044 0.000 1.039 76 R CA -0.181 55.893 56.100 -0.044 0.000 1.003 76 R CB 0.758 31.047 30.300 -0.018 0.000 0.959 76 R HN 0.470 nan 8.270 nan 0.000 0.427 77 V N 7.977 127.879 119.914 -0.020 0.000 2.461 77 V HA 0.174 4.292 4.120 -0.003 0.000 0.275 77 V C 0.853 176.966 176.094 0.032 0.000 1.047 77 V CA -0.065 62.228 62.300 -0.012 0.000 0.955 77 V CB 0.876 32.708 31.823 0.015 0.000 0.988 77 V HN 0.855 nan 8.190 nan 0.000 0.471 78 I N 4.487 125.071 120.570 0.024 0.000 4.154 78 I HA 0.741 4.909 4.170 -0.003 0.000 0.334 78 I C 0.542 176.694 176.117 0.058 0.000 1.371 78 I CA 0.089 61.415 61.300 0.044 0.000 1.110 78 I CB 0.320 38.335 38.000 0.025 0.000 1.085 78 I HN 0.692 nan 8.210 nan 0.000 0.398 79 G N 1.632 110.471 108.800 0.066 0.000 2.616 79 G HA2 0.521 4.479 3.960 -0.003 0.000 0.294 79 G HA3 0.521 4.479 3.960 -0.003 0.000 0.294 79 G C -1.721 173.236 174.900 0.096 0.000 1.489 79 G CA -0.452 44.692 45.100 0.074 0.000 0.836 79 G HN 0.462 nan 8.290 nan 0.000 0.527 80 H N -1.490 117.539 119.070 -0.069 0.000 3.046 80 H HA 0.868 5.422 4.556 -0.003 0.000 0.361 80 H C -0.631 174.642 175.328 -0.091 0.000 1.235 80 H CA -0.485 55.480 56.048 -0.138 0.000 1.146 80 H CB 1.625 31.293 29.762 -0.157 0.000 1.859 80 H HN 1.352 nan 8.280 nan 0.000 0.548 81 S N 1.790 117.416 115.700 -0.122 0.000 2.636 81 S HA 0.500 4.968 4.470 -0.003 0.000 0.266 81 S C -1.014 173.539 174.600 -0.077 0.000 1.147 81 S CA -1.101 57.020 58.200 -0.131 0.000 0.815 81 S CB 2.265 65.391 63.200 -0.123 0.000 1.119 81 S HN 0.817 nan 8.310 nan 0.000 0.470 82 M N 1.447 121.015 119.600 -0.053 0.000 2.383 82 M HA 0.541 5.019 4.480 -0.003 0.000 0.325 82 M C -1.467 174.811 176.300 -0.037 0.000 1.092 82 M CA -0.221 55.053 55.300 -0.043 0.000 0.961 82 M CB 1.957 34.548 32.600 -0.014 0.000 1.672 82 M HN 0.854 nan 8.290 nan 0.000 0.438 83 Q N 4.747 124.524 119.800 -0.038 0.000 2.490 83 Q HA 0.306 4.644 4.340 -0.003 0.000 0.255 83 Q C -0.670 175.308 176.000 -0.037 0.000 0.997 83 Q CA -0.388 55.403 55.803 -0.020 0.000 0.709 83 Q CB 0.730 29.475 28.738 0.011 0.000 1.255 83 Q HN 1.082 nan 8.270 nan 0.000 0.486 84 N N 1.088 119.766 118.700 -0.036 0.000 1.222 84 N HA -0.272 4.466 4.740 -0.003 0.000 0.134 84 N C 0.108 175.574 175.510 -0.073 0.000 0.787 84 N CA 1.788 54.812 53.050 -0.044 0.000 0.929 84 N CB -1.192 37.261 38.487 -0.056 0.000 1.170 84 N HN 0.700 nan 8.380 nan 0.000 0.541 85 C N 1.011 120.258 119.300 -0.089 0.000 2.524 85 C HA 0.420 4.877 4.460 -0.003 0.000 0.301 85 C C 0.396 175.348 174.990 -0.062 0.000 1.296 85 C CA -0.293 58.665 59.018 -0.100 0.000 1.683 85 C CB -1.608 26.082 27.740 -0.085 0.000 1.764 85 C HN 0.209 nan 8.230 nan 0.000 0.597 86 L N 0.351 121.523 121.223 -0.085 0.000 2.319 86 L HA 0.600 4.938 4.340 -0.003 0.000 0.267 86 L C -0.292 176.514 176.870 -0.107 0.000 1.011 86 L CA -0.526 54.262 54.840 -0.086 0.000 0.818 86 L CB 0.955 42.984 42.059 -0.050 0.000 1.316 86 L HN -0.048 nan 8.230 nan 0.000 0.432 87 L N 2.324 123.461 121.223 -0.144 0.000 2.329 87 L HA 0.516 4.854 4.340 -0.003 0.000 0.279 87 L C -0.459 176.275 176.870 -0.226 0.000 1.014 87 L CA -0.460 54.271 54.840 -0.181 0.000 0.814 87 L CB 1.542 43.457 42.059 -0.240 0.000 1.257 87 L HN 0.620 nan 8.230 nan 0.000 0.424 88 R N 5.280 125.635 120.500 -0.241 0.000 2.320 88 R HA 0.533 4.871 4.340 -0.003 0.000 0.319 88 R C -1.034 175.077 176.300 -0.315 0.000 0.969 88 R CA -0.534 55.364 56.100 -0.337 0.000 0.857 88 R CB 1.315 31.454 30.300 -0.267 0.000 1.160 88 R HN 0.480 nan 8.270 nan 0.000 0.491 89 L N 3.133 124.135 121.223 -0.368 0.000 2.272 89 L HA 0.414 4.752 4.340 -0.003 0.000 0.289 89 L C 0.259 176.995 176.870 -0.225 0.000 1.032 89 L CA -0.593 54.061 54.840 -0.310 0.000 0.810 89 L CB 1.234 43.058 42.059 -0.392 0.000 1.205 89 L HN 0.348 nan 8.230 nan 0.000 0.422 90 K N 3.656 123.973 120.400 -0.139 0.000 2.297 90 K HA 0.479 4.797 4.320 -0.003 0.000 0.286 90 K C -0.485 176.075 176.600 -0.067 0.000 1.053 90 K CA -0.498 55.737 56.287 -0.087 0.000 0.940 90 K CB 1.135 33.606 32.500 -0.048 0.000 1.019 90 K HN 0.504 nan 8.250 nan 0.000 0.475 91 V N 0.519 120.403 119.914 -0.050 0.000 3.177 91 V HA 0.332 4.450 4.120 -0.003 0.000 0.319 91 V C 0.468 176.566 176.094 0.007 0.000 1.125 91 V CA -0.560 61.706 62.300 -0.057 0.000 1.029 91 V CB 1.611 33.339 31.823 -0.158 0.000 1.119 91 V HN 0.891 nan 8.190 nan 0.000 0.452 92 D N -0.754 119.648 120.400 0.003 0.000 2.340 92 D HA 0.097 4.735 4.640 -0.003 0.000 0.220 92 D C 0.429 176.775 176.300 0.076 0.000 1.039 92 D CA 0.191 54.211 54.000 0.034 0.000 0.866 92 D CB -0.036 40.775 40.800 0.018 0.000 0.913 92 D HN 0.633 nan 8.370 nan 0.000 0.523 93 T N -0.183 114.452 114.554 0.135 0.000 2.879 93 T HA 0.341 4.689 4.350 -0.003 0.000 0.290 93 T C -0.829 174.112 174.700 0.402 0.000 0.993 93 T CA -0.760 61.483 62.100 0.239 0.000 0.975 93 T CB 1.847 70.889 68.868 0.289 0.000 0.981 93 T HN -0.026 nan 8.240 nan 0.000 0.439 94 S N 2.887 118.730 115.700 0.239 0.000 2.523 94 S HA 0.189 4.657 4.470 -0.003 0.000 0.275 94 S C 0.411 174.979 174.600 -0.053 0.000 1.281 94 S CA -0.674 57.612 58.200 0.144 0.000 1.050 94 S CB 0.030 63.258 63.200 0.046 0.000 0.937 94 S HN 0.631 nan 8.310 nan 0.000 0.492 95 N N 5.465 123.821 118.700 -0.574 0.000 2.417 95 N HA 0.108 4.846 4.740 -0.003 0.000 0.272 95 N C -1.862 173.292 175.510 -0.593 0.000 1.304 95 N CA -1.530 50.712 53.050 -1.346 0.000 0.906 95 N CB 0.964 38.269 38.487 -1.970 0.000 1.135 95 N HN 0.378 nan 8.380 nan 0.000 0.483 96 P HA -0.074 nan 4.420 nan 0.000 0.225 96 P C 0.156 177.342 177.300 -0.190 0.000 1.148 96 P CA 1.292 64.275 63.100 -0.195 0.000 0.779 96 P CB 0.258 31.897 31.700 -0.102 0.000 0.780 97 K N -1.393 118.845 120.400 -0.270 0.000 2.387 97 K HA 0.125 4.443 4.320 -0.003 0.000 0.198 97 K C 0.108 176.604 176.600 -0.175 0.000 1.022 97 K CA 0.079 56.257 56.287 -0.183 0.000 1.128 97 K CB -0.192 32.216 32.500 -0.154 0.000 0.853 97 K HN 0.060 nan 8.250 nan 0.000 0.523 98 T N 4.713 119.136 114.554 -0.218 0.000 2.822 98 T HA 0.016 4.364 4.350 -0.003 0.000 0.288 98 T C -1.781 172.908 174.700 -0.017 0.000 0.991 98 T CA -0.607 61.417 62.100 -0.127 0.000 1.176 98 T CB 0.330 69.142 68.868 -0.094 0.000 0.951 98 T HN 0.204 nan 8.240 nan 0.000 0.526 99 P HA 0.361 nan 4.420 nan 0.000 0.281 99 P C -0.483 176.908 177.300 0.151 0.000 1.281 99 P CA -0.926 62.208 63.100 0.056 0.000 0.811 99 P CB 1.115 32.826 31.700 0.019 0.000 1.154 100 K N 0.268 120.716 120.400 0.080 0.000 2.350 100 K HA 0.253 4.571 4.320 -0.003 0.000 0.279 100 K C -0.242 176.434 176.600 0.126 0.000 1.027 100 K CA 0.411 56.727 56.287 0.048 0.000 0.969 100 K CB 0.003 32.502 32.500 -0.002 0.000 0.954 100 K HN 0.550 nan 8.250 nan 0.000 0.474 101 Y N -0.704 119.576 120.300 -0.034 0.000 2.689 101 Y HA 0.512 5.060 4.550 -0.004 0.000 0.333 101 Y C -1.589 174.285 175.900 -0.044 0.000 1.208 101 Y CA -1.442 56.648 58.100 -0.018 0.000 1.055 101 Y CB 1.258 39.797 38.460 0.132 0.000 1.304 101 Y HN 0.543 nan 8.280 nan 0.000 0.455 102 K N 1.079 121.588 120.400 0.181 0.000 2.556 102 K HA 0.575 4.893 4.320 -0.003 0.000 0.274 102 K C -2.195 174.654 176.600 0.414 0.000 0.966 102 K CA -0.817 55.506 56.287 0.059 0.000 0.865 102 K CB 2.437 34.930 32.500 -0.011 0.000 1.444 102 K HN 0.717 nan 8.250 nan 0.000 0.433 103 F N 1.482 121.530 119.950 0.164 0.000 2.415 103 F HA 0.510 5.034 4.527 -0.004 0.000 0.348 103 F C -0.322 175.517 175.800 0.065 0.000 1.119 103 F CA -1.243 56.834 58.000 0.129 0.000 1.069 103 F CB 2.216 41.251 39.000 0.058 0.000 1.124 103 F HN 0.079 nan 8.300 nan 0.000 0.472 104 V N 3.590 123.650 119.914 0.244 0.000 2.876 104 V HA 0.429 4.547 4.120 -0.003 0.000 0.312 104 V C -0.543 175.624 176.094 0.121 0.000 1.085 104 V CA -1.060 61.323 62.300 0.138 0.000 0.945 104 V CB 2.338 34.215 31.823 0.090 0.000 1.017 104 V HN 0.679 nan 8.190 nan 0.000 0.428 105 R N 2.525 123.091 120.500 0.111 0.000 2.198 105 R HA 0.544 4.882 4.340 -0.003 0.000 0.339 105 R C -0.789 175.643 176.300 0.220 0.000 1.020 105 R CA -0.585 55.612 56.100 0.163 0.000 0.864 105 R CB 0.790 31.127 30.300 0.062 0.000 1.105 105 R HN 0.625 nan 8.270 nan 0.000 0.463 106 I N 2.771 123.519 120.570 0.297 0.000 2.882 106 I HA -0.002 4.166 4.170 -0.003 0.000 0.286 106 I C 0.307 176.556 176.117 0.219 0.000 1.139 106 I CA 0.440 61.837 61.300 0.163 0.000 1.379 106 I CB 1.112 39.113 38.000 0.001 0.000 1.410 106 I HN 0.526 nan 8.210 nan 0.000 0.594 107 Q N 5.308 125.197 119.800 0.147 0.000 2.215 107 Q HA 0.454 4.792 4.340 -0.003 0.000 0.256 107 Q C -2.293 173.786 176.000 0.132 0.000 0.972 107 Q CA -2.084 53.818 55.803 0.164 0.000 0.889 107 Q CB 0.694 29.513 28.738 0.136 0.000 1.281 107 Q HN 0.288 nan 8.270 nan 0.000 0.456 108 P HA 0.027 nan 4.420 nan 0.000 0.264 108 P C 0.625 177.951 177.300 0.043 0.000 1.183 108 P CA 1.211 64.352 63.100 0.069 0.000 0.763 108 P CB 0.370 32.091 31.700 0.035 0.000 0.807 109 G N 1.414 110.215 108.800 0.001 0.000 2.317 109 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.227 109 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.227 109 G C 0.140 175.042 174.900 0.003 0.000 1.042 109 G CA -0.346 44.745 45.100 -0.015 0.000 0.623 109 G HN 0.578 nan 8.290 nan 0.000 0.509 110 Q N 1.506 121.333 119.800 0.046 0.000 2.421 110 Q HA 0.496 4.833 4.340 -0.003 0.000 0.255 110 Q C 0.774 176.819 176.000 0.075 0.000 1.013 110 Q CA 0.764 56.611 55.803 0.074 0.000 0.895 110 Q CB 0.765 29.562 28.738 0.097 0.000 1.271 110 Q HN 0.596 nan 8.270 nan 0.000 0.460 111 T N -1.365 113.231 114.554 0.070 0.000 2.948 111 T HA 0.798 5.146 4.350 -0.003 0.000 0.285 111 T C -0.532 174.264 174.700 0.159 0.000 1.019 111 T CA -0.751 61.329 62.100 -0.034 0.000 1.013 111 T CB 0.814 69.609 68.868 -0.121 0.000 1.117 111 T HN 0.553 nan 8.240 nan 0.000 0.533 112 F N -2.523 117.360 119.950 -0.111 0.000 2.807 112 F HA 0.715 5.240 4.527 -0.003 0.000 0.316 112 F C -1.051 174.599 175.800 -0.250 0.000 1.162 112 F CA -1.303 56.625 58.000 -0.120 0.000 0.910 112 F CB 0.840 39.767 39.000 -0.122 0.000 1.314 112 F HN 0.587 nan 8.300 nan 0.000 0.454 113 S N 0.829 116.415 115.700 -0.188 0.000 2.541 113 S HA 0.768 5.236 4.470 -0.003 0.000 0.283 113 S C -0.923 173.422 174.600 -0.425 0.000 1.196 113 S CA -0.692 57.227 58.200 -0.468 0.000 1.062 113 S CB 1.789 64.612 63.200 -0.630 0.000 1.009 113 S HN 0.551 nan 8.310 nan 0.000 0.502 114 V N 3.489 123.131 119.914 -0.453 0.000 2.448 114 V HA 0.404 4.522 4.120 -0.003 0.000 0.295 114 V C -0.734 175.203 176.094 -0.262 0.000 1.025 114 V CA -0.714 61.407 62.300 -0.299 0.000 0.859 114 V CB 1.570 33.021 31.823 -0.621 0.000 0.988 114 V HN 0.692 nan 8.190 nan 0.000 0.431 115 L N 5.735 127.028 121.223 0.118 0.000 2.287 115 L HA 0.715 5.053 4.340 -0.003 0.000 0.280 115 L C 0.668 177.595 176.870 0.096 0.000 1.055 115 L CA -0.076 54.849 54.840 0.141 0.000 0.863 115 L CB 0.590 42.811 42.059 0.270 0.000 1.245 115 L HN 0.746 nan 8.230 nan 0.000 0.432 116 A N 4.494 127.338 122.820 0.040 0.000 2.524 116 A HA 0.429 4.747 4.320 -0.003 0.000 0.250 116 A C -0.123 177.475 177.584 0.023 0.000 1.078 116 A CA -0.035 52.044 52.037 0.070 0.000 0.761 116 A CB -0.335 18.749 19.000 0.139 0.000 1.012 116 A HN 0.794 nan 8.150 nan 0.000 0.500 117 C N 1.368 120.563 119.300 -0.175 0.000 2.802 117 C HA 0.773 5.231 4.460 -0.003 0.000 0.307 117 C C -1.156 173.475 174.990 -0.597 0.000 1.222 117 C CA -0.529 58.375 59.018 -0.190 0.000 1.580 117 C CB 1.052 28.756 27.740 -0.061 0.000 2.119 117 C HN 0.794 nan 8.230 nan 0.000 0.479 118 Y N 0.928 121.285 120.300 0.093 0.000 2.396 118 Y HA 0.327 4.875 4.550 -0.004 0.000 0.332 118 Y C 0.450 176.385 175.900 0.059 0.000 1.034 118 Y CA -0.649 57.499 58.100 0.081 0.000 1.057 118 Y CB 0.935 39.443 38.460 0.079 0.000 1.220 118 Y HN 0.912 nan 8.280 nan 0.000 0.440 119 N N 1.432 120.222 118.700 0.151 0.000 2.725 119 N HA -0.204 4.534 4.740 -0.003 0.000 0.249 119 N C 0.949 176.498 175.510 0.065 0.000 1.103 119 N CA 1.033 54.141 53.050 0.097 0.000 0.707 119 N CB -0.898 37.654 38.487 0.109 0.000 1.043 119 N HN 1.254 nan 8.380 nan 0.000 0.553 120 G N -1.201 107.625 108.800 0.045 0.000 2.162 120 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.260 120 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.260 120 G C -0.019 174.916 174.900 0.058 0.000 0.976 120 G CA 0.470 45.591 45.100 0.035 0.000 0.655 120 G HN 0.777 nan 8.290 nan 0.000 0.533 121 S N 1.140 116.889 115.700 0.082 0.000 2.498 121 S HA 0.660 5.128 4.470 -0.003 0.000 0.324 121 S C -2.416 172.254 174.600 0.117 0.000 1.071 121 S CA -1.340 56.919 58.200 0.098 0.000 1.113 121 S CB 1.552 64.816 63.200 0.107 0.000 0.976 121 S HN 0.090 nan 8.310 nan 0.000 0.462 122 P HA 0.107 nan 4.420 nan 0.000 0.264 122 P C 0.175 177.558 177.300 0.138 0.000 1.193 122 P CA 0.017 63.182 63.100 0.109 0.000 0.763 122 P CB 0.876 32.632 31.700 0.093 0.000 0.810 123 S N 1.946 117.752 115.700 0.178 0.000 2.524 123 S HA 0.472 4.940 4.470 -0.003 0.000 0.222 123 S C 0.703 175.393 174.600 0.149 0.000 1.040 123 S CA 0.337 58.650 58.200 0.189 0.000 0.915 123 S CB 0.034 63.413 63.200 0.299 0.000 0.831 123 S HN 0.589 nan 8.310 nan 0.000 0.492 124 G N 0.061 108.950 108.800 0.148 0.000 2.489 124 G HA2 0.507 4.465 3.960 -0.003 0.000 0.291 124 G HA3 0.507 4.465 3.960 -0.003 0.000 0.291 124 G C -2.212 172.761 174.900 0.121 0.000 1.487 124 G CA -0.148 45.031 45.100 0.131 0.000 0.795 124 G HN 0.686 nan 8.290 nan 0.000 0.513 125 V N 0.888 120.866 119.914 0.108 0.000 2.841 125 V HA 0.930 5.048 4.120 -0.003 0.000 0.310 125 V C -1.468 174.660 176.094 0.056 0.000 1.090 125 V CA -0.818 61.499 62.300 0.029 0.000 0.930 125 V CB 1.631 33.494 31.823 0.068 0.000 1.014 125 V HN 1.424 nan 8.190 nan 0.000 0.425 126 Y N 2.698 122.940 120.300 -0.097 0.000 2.609 126 Y HA 0.810 5.358 4.550 -0.004 0.000 0.336 126 Y C -0.842 174.922 175.900 -0.228 0.000 1.129 126 Y CA -1.282 56.720 58.100 -0.163 0.000 1.040 126 Y CB 1.525 39.871 38.460 -0.189 0.000 1.310 126 Y HN 0.583 nan 8.280 nan 0.000 0.460 127 Q N 1.761 121.506 119.800 -0.092 0.000 2.230 127 Q HA 0.748 5.086 4.340 -0.003 0.000 0.253 127 Q C -0.770 175.085 176.000 -0.241 0.000 0.919 127 Q CA -0.250 55.397 55.803 -0.260 0.000 0.908 127 Q CB 1.428 29.981 28.738 -0.308 0.000 1.245 127 Q HN 1.040 nan 8.270 nan 0.000 0.437 128 C N 0.383 119.419 119.300 -0.439 0.000 3.332 128 C HA 1.041 5.499 4.460 -0.003 0.000 0.329 128 C C -1.029 173.590 174.990 -0.618 0.000 1.434 128 C CA -0.639 58.112 59.018 -0.446 0.000 1.314 128 C CB 0.932 28.461 27.740 -0.351 0.000 1.664 128 C HN 0.968 nan 8.230 nan 0.000 0.457 129 A N 0.990 123.533 122.820 -0.463 0.000 2.374 129 A HA 0.789 5.107 4.320 -0.003 0.000 0.317 129 A C -0.532 176.896 177.584 -0.260 0.000 1.094 129 A CA -0.410 51.414 52.037 -0.354 0.000 0.765 129 A CB 1.253 20.119 19.000 -0.223 0.000 1.268 129 A HN 1.539 nan 8.150 nan 0.000 0.438 130 M N 2.960 122.497 119.600 -0.106 0.000 2.251 130 M HA 0.280 4.758 4.480 -0.003 0.000 0.346 130 M C 0.221 176.490 176.300 -0.052 0.000 1.499 130 M CA -0.071 55.222 55.300 -0.012 0.000 1.128 130 M CB -0.102 32.522 32.600 0.041 0.000 1.809 130 M HN 0.600 nan 8.290 nan 0.000 0.464 131 R N 5.660 126.129 120.500 -0.051 0.000 2.679 131 R HA 0.242 4.580 4.340 -0.003 0.000 0.269 131 R C -1.801 174.425 176.300 -0.123 0.000 1.076 131 R CA -2.063 53.991 56.100 -0.076 0.000 1.160 131 R CB -0.786 29.483 30.300 -0.052 0.000 1.054 131 R HN 0.466 nan 8.270 nan 0.000 0.507 132 P HA -0.140 nan 4.420 nan 0.000 0.218 132 P C 0.517 177.595 177.300 -0.370 0.000 1.146 132 P CA 1.333 64.319 63.100 -0.191 0.000 0.813 132 P CB 0.142 31.780 31.700 -0.104 0.000 0.778 133 N N -1.422 117.149 118.700 -0.216 0.000 2.362 133 N HA -0.083 4.655 4.740 -0.003 0.000 0.204 133 N C -0.305 175.210 175.510 0.008 0.000 1.166 133 N CA -0.061 52.916 53.050 -0.122 0.000 0.831 133 N CB -1.506 37.011 38.487 0.051 0.000 1.008 133 N HN 0.238 nan 8.380 nan 0.000 0.472 134 H N -2.431 116.750 119.070 0.186 0.000 3.080 134 H HA -0.175 4.379 4.556 -0.003 0.000 0.254 134 H C -0.156 175.411 175.328 0.398 0.000 1.179 134 H CA 1.293 57.507 56.048 0.277 0.000 1.144 134 H CB -2.331 27.596 29.762 0.276 0.000 1.261 134 H HN 0.660 nan 8.280 nan 0.000 0.333 135 T N -1.303 113.445 114.554 0.323 0.000 2.927 135 T HA 0.750 5.097 4.350 -0.003 0.000 0.286 135 T C 0.325 175.108 174.700 0.138 0.000 1.040 135 T CA -0.598 61.658 62.100 0.260 0.000 1.010 135 T CB 2.575 71.527 68.868 0.139 0.000 1.177 135 T HN 0.456 nan 8.240 nan 0.000 0.546 136 I N -2.029 118.625 120.570 0.140 0.000 2.608 136 I HA 0.606 4.774 4.170 -0.003 0.000 0.295 136 I C -0.738 175.456 176.117 0.127 0.000 1.049 136 I CA -1.341 60.001 61.300 0.070 0.000 1.063 136 I CB 2.246 40.246 38.000 0.001 0.000 1.248 136 I HN 0.503 nan 8.210 nan 0.000 0.424 137 K N 4.757 125.180 120.400 0.040 0.000 2.180 137 K HA 0.418 4.735 4.320 -0.003 0.000 0.250 137 K C 0.271 176.919 176.600 0.081 0.000 1.135 137 K CA -0.259 56.051 56.287 0.039 0.000 1.037 137 K CB 0.978 33.447 32.500 -0.051 0.000 1.624 137 K HN 0.905 nan 8.250 nan 0.000 0.382 138 G N 0.114 109.137 108.800 0.371 0.000 2.606 138 G HA2 0.222 4.180 3.960 -0.003 0.000 0.262 138 G HA3 0.222 4.180 3.960 -0.003 0.000 0.262 138 G C -0.870 173.939 174.900 -0.153 0.000 1.394 138 G CA -0.459 44.680 45.100 0.064 0.000 1.044 138 G HN 0.295 nan 8.290 nan 0.000 0.553 139 S N -0.545 114.757 115.700 -0.664 0.000 2.652 139 S HA 0.655 5.123 4.470 -0.003 0.000 0.252 139 S C -1.565 172.690 174.600 -0.576 0.000 1.219 139 S CA -0.708 57.204 58.200 -0.480 0.000 1.151 139 S CB -0.367 62.480 63.200 -0.590 0.000 1.080 139 S HN 0.310 nan 8.310 nan 0.000 0.481 140 F N 3.609 123.476 119.950 -0.138 0.000 2.565 140 F HA 0.663 5.188 4.527 -0.003 0.000 0.313 140 F C -0.380 175.511 175.800 0.152 0.000 1.091 140 F CA -0.976 56.996 58.000 -0.046 0.000 0.915 140 F CB 1.539 40.330 39.000 -0.349 0.000 1.208 140 F HN 0.273 nan 8.300 nan 0.000 0.453 141 L N 1.463 122.988 121.223 0.503 0.000 2.298 141 L HA 0.458 4.795 4.340 -0.003 0.000 0.268 141 L C -0.286 176.843 176.870 0.431 0.000 1.010 141 L CA -1.240 53.815 54.840 0.360 0.000 0.812 141 L CB 1.093 43.248 42.059 0.159 0.000 1.331 141 L HN 0.457 nan 8.230 nan 0.000 0.450 142 N N 0.272 119.142 118.700 0.285 0.000 2.458 142 N HA 0.414 5.152 4.740 -0.003 0.000 0.258 142 N C 0.774 176.487 175.510 0.339 0.000 1.219 142 N CA 1.467 54.671 53.050 0.257 0.000 0.902 142 N CB 0.561 39.145 38.487 0.162 0.000 1.076 142 N HN 0.771 nan 8.380 nan 0.000 0.455 143 G N -0.062 108.909 108.800 0.285 0.000 2.176 143 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.232 143 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.232 143 G C 0.835 175.830 174.900 0.159 0.000 0.986 143 G CA 0.465 45.728 45.100 0.272 0.000 0.643 143 G HN 0.678 nan 8.290 nan 0.000 0.522 144 S N -0.890 114.886 115.700 0.126 0.000 2.558 144 S HA 0.269 4.737 4.470 -0.003 0.000 0.217 144 S C 1.316 175.911 174.600 -0.008 0.000 0.975 144 S CA 0.579 58.692 58.200 -0.145 0.000 0.912 144 S CB -0.252 63.006 63.200 0.097 0.000 0.776 144 S HN 0.843 nan 8.310 nan 0.000 0.526 145 C N 2.272 121.594 119.300 0.036 0.000 2.597 145 C HA 0.524 4.982 4.460 -0.003 0.000 0.412 145 C C 1.971 176.869 174.990 -0.153 0.000 1.348 145 C CA 0.729 59.706 59.018 -0.069 0.000 1.769 145 C CB -0.608 27.112 27.740 -0.034 0.000 2.641 145 C HN 0.932 nan 8.230 nan 0.000 0.612 146 G N 2.509 111.162 108.800 -0.245 0.000 2.234 146 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.235 146 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.235 146 G C 0.297 175.121 174.900 -0.127 0.000 0.997 146 G CA 0.216 45.176 45.100 -0.235 0.000 0.623 146 G HN 0.783 nan 8.290 nan 0.000 0.514 147 S N 0.208 115.884 115.700 -0.040 0.000 2.563 147 S HA 0.472 4.940 4.470 -0.003 0.000 0.284 147 S C 0.661 175.339 174.600 0.130 0.000 1.331 147 S CA 0.341 58.588 58.200 0.078 0.000 1.047 147 S CB 1.574 64.908 63.200 0.223 0.000 0.859 147 S HN 1.626 nan 8.310 nan 0.000 0.514 148 V N 0.317 120.353 119.914 0.202 0.000 2.919 148 V HA 1.027 5.145 4.120 -0.003 0.000 0.316 148 V C 0.285 176.670 176.094 0.485 0.000 1.077 148 V CA -0.829 61.637 62.300 0.277 0.000 0.977 148 V CB 1.567 33.510 31.823 0.200 0.000 1.039 148 V HN 0.836 nan 8.190 nan 0.000 0.441 149 G N 1.842 110.940 108.800 0.496 0.000 2.420 149 G HA2 0.870 4.828 3.960 -0.003 0.000 0.331 149 G HA3 0.870 4.828 3.960 -0.003 0.000 0.331 149 G C -1.257 173.838 174.900 0.324 0.000 1.168 149 G CA -0.601 44.752 45.100 0.423 0.000 0.936 149 G HN 1.624 nan 8.290 nan 0.000 0.479 150 F N -0.975 119.069 119.950 0.157 0.000 2.773 150 F HA 0.627 5.152 4.527 -0.003 0.000 0.314 150 F C -1.235 174.565 175.800 -0.000 0.000 1.160 150 F CA -1.543 56.440 58.000 -0.028 0.000 0.920 150 F CB 1.258 40.128 39.000 -0.216 0.000 1.323 150 F HN 0.383 nan 8.300 nan 0.000 0.457 151 N N 0.718 119.384 118.700 -0.057 0.000 2.321 151 N HA 0.707 5.445 4.740 -0.003 0.000 0.290 151 N C -1.698 173.462 175.510 -0.584 0.000 1.212 151 N CA -0.521 52.301 53.050 -0.379 0.000 0.767 151 N CB 2.973 41.389 38.487 -0.117 0.000 1.494 151 N HN 0.622 nan 8.380 nan 0.000 0.479 152 I N 0.450 120.254 120.570 -1.277 0.000 2.608 152 I HA 0.336 4.504 4.170 -0.003 0.000 0.295 152 I C -1.051 174.794 176.117 -0.454 0.000 1.049 152 I CA -0.657 60.236 61.300 -0.677 0.000 1.063 152 I CB 2.262 39.955 38.000 -0.513 0.000 1.248 152 I HN 0.184 nan 8.210 nan 0.000 0.424 153 D N 6.098 126.348 120.400 -0.249 0.000 2.476 153 D HA 0.326 4.964 4.640 -0.003 0.000 0.251 153 D C -0.520 175.658 176.300 -0.204 0.000 1.291 153 D CA -0.044 53.782 54.000 -0.290 0.000 0.939 153 D CB 1.633 42.251 40.800 -0.304 0.000 1.221 153 D HN 0.457 nan 8.370 nan 0.000 0.567 154 Y N 0.977 121.306 120.300 0.048 0.000 2.852 154 Y HA -0.390 4.158 4.550 -0.004 0.000 0.469 154 Y C 1.571 177.477 175.900 0.011 0.000 1.171 154 Y CA 1.373 59.494 58.100 0.035 0.000 2.627 154 Y CB -1.274 37.202 38.460 0.026 0.000 1.196 154 Y HN 0.478 nan 8.280 nan 0.000 0.624 155 D N -0.423 120.106 120.400 0.216 0.000 2.433 155 D HA 0.215 4.853 4.640 -0.003 0.000 0.211 155 D C 0.102 176.425 176.300 0.038 0.000 1.114 155 D CA 0.566 54.619 54.000 0.089 0.000 0.837 155 D CB -0.341 40.499 40.800 0.066 0.000 0.984 155 D HN 0.367 nan 8.370 nan 0.000 0.505 156 C N 1.610 120.933 119.300 0.039 0.000 2.285 156 C HA 0.532 4.990 4.460 -0.003 0.000 0.335 156 C C 0.088 175.023 174.990 -0.092 0.000 1.267 156 C CA -0.437 58.575 59.018 -0.010 0.000 1.762 156 C CB -0.057 27.692 27.740 0.015 0.000 2.365 156 C HN 0.103 nan 8.230 nan 0.000 0.527 157 V N 7.057 126.897 119.914 -0.123 0.000 2.385 157 V HA 0.255 4.373 4.120 -0.003 0.000 0.269 157 V C 0.516 176.442 176.094 -0.280 0.000 1.043 157 V CA 0.266 62.383 62.300 -0.306 0.000 0.906 157 V CB 1.368 32.858 31.823 -0.555 0.000 0.995 157 V HN 0.961 nan 8.190 nan 0.000 0.467 158 S N 6.017 121.576 115.700 -0.236 0.000 2.415 158 S HA 0.515 4.983 4.470 -0.003 0.000 0.313 158 S C -0.365 174.197 174.600 -0.063 0.000 1.067 158 S CA -0.331 57.822 58.200 -0.077 0.000 1.099 158 S CB -0.167 63.000 63.200 -0.055 0.000 0.991 158 S HN 0.449 nan 8.310 nan 0.000 0.491 159 F N 2.022 122.085 119.950 0.188 0.000 2.467 159 F HA 0.209 4.734 4.527 -0.003 0.000 0.362 159 F C 1.541 177.349 175.800 0.014 0.000 1.090 159 F CA -0.787 57.276 58.000 0.106 0.000 1.202 159 F CB 0.482 39.503 39.000 0.036 0.000 1.113 159 F HN 0.705 nan 8.300 nan 0.000 0.541 160 C N 1.721 121.094 119.300 0.122 0.000 3.724 160 C HA 0.427 4.885 4.460 -0.003 0.000 0.327 160 C C -0.482 174.530 174.990 0.037 0.000 1.490 160 C CA -0.705 58.321 59.018 0.014 0.000 1.825 160 C CB -1.155 26.513 27.740 -0.119 0.000 2.613 160 C HN 0.706 nan 8.230 nan 0.000 0.692 161 Y N 1.125 121.325 120.300 -0.166 0.000 2.513 161 Y HA 0.695 5.243 4.550 -0.003 0.000 0.340 161 Y C -1.139 174.753 175.900 -0.015 0.000 1.055 161 Y CA -1.137 56.904 58.100 -0.098 0.000 1.020 161 Y CB 1.622 39.872 38.460 -0.349 0.000 1.301 161 Y HN 0.271 nan 8.280 nan 0.000 0.453 162 M N 5.626 124.818 119.600 -0.680 0.000 2.263 162 M HA 0.346 4.824 4.480 -0.003 0.000 0.295 162 M C -1.979 173.845 176.300 -0.794 0.000 1.028 162 M CA -0.748 54.230 55.300 -0.537 0.000 0.921 162 M CB 1.095 33.473 32.600 -0.370 0.000 1.601 162 M HN 0.934 nan 8.290 nan 0.000 0.440 163 H N 3.233 121.928 119.070 -0.624 0.000 2.722 163 H HA 0.287 4.841 4.556 -0.003 0.000 0.328 163 H C -0.182 174.958 175.328 -0.312 0.000 1.067 163 H CA 1.031 56.799 56.048 -0.468 0.000 1.447 163 H CB 0.564 30.024 29.762 -0.504 0.000 1.469 163 H HN 0.718 nan 8.280 nan 0.000 0.544 164 H N 4.130 122.765 119.070 -0.726 0.000 2.735 164 H HA 0.176 4.730 4.556 -0.003 0.000 0.250 164 H C 0.100 175.244 175.328 -0.305 0.000 0.948 164 H CA 0.612 56.477 56.048 -0.306 0.000 1.137 164 H CB 0.854 30.603 29.762 -0.022 0.000 1.440 164 H HN 0.592 nan 8.280 nan 0.000 0.444 165 M N -0.396 119.011 119.600 -0.322 0.000 2.833 165 M HA 0.409 4.887 4.480 -0.003 0.000 0.270 165 M C -1.678 174.692 176.300 0.117 0.000 1.209 165 M CA -0.850 54.396 55.300 -0.090 0.000 0.826 165 M CB 3.310 35.924 32.600 0.024 0.000 1.657 165 M HN -0.166 nan 8.290 nan 0.000 0.492 166 E N 1.144 121.438 120.200 0.157 0.000 2.199 166 E HA 0.715 5.063 4.350 -0.003 0.000 0.269 166 E C -1.767 174.840 176.600 0.012 0.000 0.899 166 E CA -0.718 55.794 56.400 0.187 0.000 0.772 166 E CB 1.941 31.796 29.700 0.258 0.000 1.155 166 E HN 0.668 nan 8.360 nan 0.000 0.408 167 L N 5.216 126.389 121.223 -0.084 0.000 2.416 167 L HA 0.354 4.692 4.340 -0.003 0.000 0.262 167 L C -1.313 175.515 176.870 -0.071 0.000 1.093 167 L CA -1.913 52.858 54.840 -0.116 0.000 0.801 167 L CB 0.721 42.653 42.059 -0.212 0.000 1.191 167 L HN 0.579 nan 8.230 nan 0.000 0.459 168 P HA -0.184 nan 4.420 nan 0.000 0.218 168 P C 1.043 178.326 177.300 -0.030 0.000 1.146 168 P CA 1.516 64.601 63.100 -0.025 0.000 0.820 168 P CB -0.238 31.454 31.700 -0.013 0.000 0.778 169 T N -5.016 109.510 114.554 -0.046 0.000 3.148 169 T HA 0.343 4.691 4.350 -0.003 0.000 0.253 169 T C 1.508 176.166 174.700 -0.069 0.000 1.134 169 T CA 0.457 62.529 62.100 -0.046 0.000 1.051 169 T CB -0.782 68.061 68.868 -0.042 0.000 0.959 169 T HN 0.278 nan 8.240 nan 0.000 0.525 170 G N 1.055 109.801 108.800 -0.090 0.000 2.143 170 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.249 170 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.249 170 G C 0.157 174.868 174.900 -0.315 0.000 0.981 170 G CA 0.114 45.144 45.100 -0.116 0.000 0.665 170 G HN 1.236 nan 8.290 nan 0.000 0.528 171 V N -2.961 116.749 119.914 -0.339 0.000 3.234 171 V HA 0.932 5.050 4.120 -0.003 0.000 0.317 171 V C 0.296 176.024 176.094 -0.611 0.000 1.081 171 V CA -1.270 60.768 62.300 -0.438 0.000 1.037 171 V CB 1.299 33.024 31.823 -0.163 0.000 1.148 171 V HN 0.343 nan 8.190 nan 0.000 0.453 172 H N 0.007 119.180 119.070 0.171 0.000 2.621 172 H HA 0.892 5.446 4.556 -0.004 0.000 0.360 172 H C -0.104 175.387 175.328 0.272 0.000 1.163 172 H CA 0.116 56.339 56.048 0.292 0.000 1.194 172 H CB 1.874 31.926 29.762 0.483 0.000 1.649 172 H HN 1.152 nan 8.280 nan 0.000 0.532 173 A N 1.313 124.388 122.820 0.424 0.000 2.435 173 A HA 0.843 5.161 4.320 -0.003 0.000 0.304 173 A C -0.243 177.689 177.584 0.581 0.000 1.064 173 A CA -0.011 52.294 52.037 0.447 0.000 0.727 173 A CB 1.549 20.606 19.000 0.094 0.000 1.284 173 A HN 0.887 nan 8.150 nan 0.000 0.415 174 G N -0.591 108.575 108.800 0.611 0.000 2.634 174 G HA2 0.745 4.703 3.960 -0.003 0.000 0.309 174 G HA3 0.745 4.703 3.960 -0.003 0.000 0.309 174 G C -0.470 174.196 174.900 -0.390 0.000 1.299 174 G CA 0.324 45.397 45.100 -0.045 0.000 0.798 174 G HN 1.520 nan 8.290 nan 0.000 0.490 175 T N -1.783 112.356 114.554 -0.691 0.000 2.927 175 T HA 0.665 5.013 4.350 -0.003 0.000 0.286 175 T C -0.355 174.161 174.700 -0.307 0.000 1.040 175 T CA -0.128 61.585 62.100 -0.644 0.000 1.010 175 T CB 1.889 70.246 68.868 -0.851 0.000 1.177 175 T HN 0.751 nan 8.240 nan 0.000 0.546 176 D N 0.280 120.416 120.400 -0.440 0.000 2.447 176 D HA 0.148 4.786 4.640 -0.003 0.000 0.265 176 D C 1.011 177.111 176.300 -0.332 0.000 1.250 176 D CA -1.043 52.797 54.000 -0.266 0.000 1.046 176 D CB 0.146 40.741 40.800 -0.341 0.000 1.095 176 D HN 0.299 nan 8.370 nan 0.000 0.555 177 L N -0.371 120.601 121.223 -0.418 0.000 2.645 177 L HA 0.080 4.418 4.340 -0.003 0.000 0.235 177 L C 1.099 177.654 176.870 -0.525 0.000 1.150 177 L CA 0.865 55.256 54.840 -0.748 0.000 0.911 177 L CB -1.005 40.050 42.059 -1.672 0.000 1.077 177 L HN 0.510 nan 8.230 nan 0.000 0.438 178 E N -0.630 119.409 120.200 -0.268 0.000 2.498 178 E HA 0.148 4.496 4.350 -0.003 0.000 0.203 178 E C 1.283 177.805 176.600 -0.129 0.000 1.013 178 E CA 0.453 56.786 56.400 -0.111 0.000 0.927 178 E CB 0.640 30.307 29.700 -0.055 0.000 1.012 178 E HN 0.476 nan 8.360 nan 0.000 0.482 179 G N 2.380 111.054 108.800 -0.209 0.000 2.176 179 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.253 179 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.253 179 G C 0.117 174.863 174.900 -0.257 0.000 0.979 179 G CA 0.064 45.036 45.100 -0.213 0.000 0.641 179 G HN 0.120 nan 8.290 nan 0.000 0.530 180 K N 0.180 120.423 120.400 -0.262 0.000 2.248 180 K HA 0.524 4.842 4.320 -0.003 0.000 0.281 180 K C 0.073 176.479 176.600 -0.323 0.000 1.054 180 K CA -0.734 55.422 56.287 -0.219 0.000 0.903 180 K CB 0.788 33.178 32.500 -0.183 0.000 1.077 180 K HN 0.090 nan 8.250 nan 0.000 0.474 181 F N 1.890 121.691 119.950 -0.247 0.000 2.545 181 F HA -0.019 4.506 4.527 -0.003 0.000 0.348 181 F C 0.507 176.198 175.800 -0.180 0.000 1.163 181 F CA 0.395 58.288 58.000 -0.178 0.000 1.331 181 F CB 0.312 39.273 39.000 -0.065 0.000 1.138 181 F HN 0.380 nan 8.300 nan 0.000 0.602 182 Y N 1.566 122.040 120.300 0.291 0.000 2.313 182 Y HA 0.488 5.036 4.550 -0.003 0.000 0.332 182 Y C 0.739 176.791 175.900 0.254 0.000 1.071 182 Y CA 0.067 58.315 58.100 0.246 0.000 1.169 182 Y CB 0.870 39.535 38.460 0.342 0.000 1.192 182 Y HN 0.835 nan 8.280 nan 0.000 0.487 183 G N 4.129 112.957 108.800 0.046 0.000 2.760 183 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.246 183 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.246 183 G C -2.306 172.337 174.900 -0.427 0.000 1.359 183 G CA -0.626 44.285 45.100 -0.315 0.000 0.861 183 G HN 0.536 nan 8.290 nan 0.000 0.541 184 P HA 0.304 nan 4.420 nan 0.000 0.256 184 P C 0.140 177.141 177.300 -0.499 0.000 1.384 184 P CA -0.167 62.630 63.100 -0.506 0.000 0.879 184 P CB -0.102 31.354 31.700 -0.406 0.000 1.403 185 F N 1.451 121.301 119.950 -0.166 0.000 2.444 185 F HA 0.223 4.748 4.527 -0.003 0.000 0.331 185 F C 1.345 176.659 175.800 -0.809 0.000 1.167 185 F CA -0.800 56.967 58.000 -0.389 0.000 1.262 185 F CB 0.096 38.906 39.000 -0.317 0.000 1.196 185 F HN -0.215 nan 8.300 nan 0.000 0.583 186 V N -1.481 118.117 119.914 -0.527 0.000 2.914 186 V HA 0.503 4.621 4.120 -0.003 0.000 0.314 186 V C -0.817 175.022 176.094 -0.424 0.000 1.084 186 V CA -1.195 60.783 62.300 -0.538 0.000 0.963 186 V CB 1.951 33.666 31.823 -0.179 0.000 1.025 186 V HN 0.695 nan 8.190 nan 0.000 0.432 187 D N 2.463 122.788 120.400 -0.125 0.000 2.845 187 D HA 0.319 4.957 4.640 -0.003 0.000 0.235 187 D C 0.246 176.669 176.300 0.205 0.000 1.158 187 D CA -0.219 53.883 54.000 0.171 0.000 0.990 187 D CB -0.310 40.760 40.800 0.451 0.000 1.094 187 D HN 0.884 nan 8.370 nan 0.000 0.486 188 R N -1.076 119.465 120.500 0.069 0.000 2.712 188 R HA 0.350 4.687 4.340 -0.003 0.000 0.272 188 R C -1.138 175.160 176.300 -0.003 0.000 1.032 188 R CA -0.975 55.153 56.100 0.047 0.000 0.874 188 R CB 0.796 31.125 30.300 0.048 0.000 1.256 188 R HN -0.068 nan 8.270 nan 0.000 0.468 189 Q N 1.440 121.232 119.800 -0.013 0.000 2.295 189 Q HA 0.294 4.632 4.340 -0.003 0.000 0.259 189 Q C -0.323 175.670 176.000 -0.012 0.000 0.976 189 Q CA 0.122 55.916 55.803 -0.016 0.000 0.923 189 Q CB 1.577 30.304 28.738 -0.018 0.000 1.185 189 Q HN 0.777 nan 8.270 nan 0.000 0.410 190 T N -2.278 112.271 114.554 -0.008 0.000 2.681 190 T HA 0.575 4.923 4.350 -0.003 0.000 0.296 190 T C 0.113 174.816 174.700 0.005 0.000 1.157 190 T CA -0.378 61.721 62.100 -0.002 0.000 1.025 190 T CB 1.021 69.889 68.868 -0.000 0.000 1.441 190 T HN 0.389 nan 8.240 nan 0.000 0.504 191 A N 0.312 123.138 122.820 0.011 0.000 2.259 191 A HA 0.248 4.566 4.320 -0.003 0.000 0.208 191 A C 1.112 178.716 177.584 0.033 0.000 1.201 191 A CA -0.126 51.921 52.037 0.016 0.000 0.824 191 A CB -1.194 17.814 19.000 0.014 0.000 0.838 191 A HN 0.832 nan 8.150 nan 0.000 0.485 192 Q N -0.378 119.450 119.800 0.047 0.000 2.326 192 Q HA 0.375 4.713 4.340 -0.003 0.000 0.314 192 Q C -0.155 175.907 176.000 0.103 0.000 1.091 192 Q CA 0.630 56.495 55.803 0.103 0.000 0.974 192 Q CB 0.250 29.079 28.738 0.152 0.000 1.220 192 Q HN 0.488 nan 8.270 nan 0.000 0.398 193 A N 1.672 124.592 122.820 0.166 0.000 2.587 193 A HA 0.742 5.060 4.320 -0.003 0.000 0.293 193 A C -1.119 176.611 177.584 0.243 0.000 1.087 193 A CA -0.505 51.606 52.037 0.123 0.000 0.692 193 A CB 1.404 20.447 19.000 0.071 0.000 1.291 193 A HN 1.050 nan 8.150 nan 0.000 0.407 194 A N 0.362 123.275 122.820 0.156 0.000 2.462 194 A HA 0.558 4.876 4.320 -0.003 0.000 0.243 194 A C 0.908 178.600 177.584 0.181 0.000 1.076 194 A CA 0.519 52.697 52.037 0.236 0.000 0.773 194 A CB -0.266 18.797 19.000 0.105 0.000 1.010 194 A HN 2.017 nan 8.150 nan 0.000 0.493 195 G N 0.569 109.487 108.800 0.197 0.000 2.588 195 G HA2 0.467 4.425 3.960 -0.003 0.000 0.278 195 G HA3 0.467 4.425 3.960 -0.003 0.000 0.278 195 G C 0.453 175.402 174.900 0.081 0.000 1.307 195 G CA 0.251 45.421 45.100 0.117 0.000 1.016 195 G HN 1.218 nan 8.290 nan 0.000 0.503 196 T N -1.419 113.167 114.554 0.055 0.000 2.930 196 T HA 0.321 4.669 4.350 -0.003 0.000 0.306 196 T C -0.389 174.327 174.700 0.027 0.000 1.045 196 T CA -0.290 61.831 62.100 0.034 0.000 1.134 196 T CB 1.474 70.358 68.868 0.026 0.000 0.961 196 T HN 0.412 nan 8.240 nan 0.000 0.545 197 D N 0.530 120.936 120.400 0.010 0.000 2.326 197 D HA 0.623 5.261 4.640 -0.003 0.000 0.248 197 D C -0.096 176.190 176.300 -0.023 0.000 1.001 197 D CA -0.347 53.646 54.000 -0.010 0.000 0.961 197 D CB 1.909 42.697 40.800 -0.021 0.000 1.183 197 D HN 0.867 nan 8.370 nan 0.000 0.502 198 T N -1.929 112.598 114.554 -0.045 0.000 2.907 198 T HA 0.573 4.921 4.350 -0.003 0.000 0.290 198 T C -0.187 174.433 174.700 -0.133 0.000 1.066 198 T CA -0.826 61.238 62.100 -0.059 0.000 1.012 198 T CB 1.131 69.982 68.868 -0.028 0.000 1.184 198 T HN 0.190 nan 8.240 nan 0.000 0.522 199 T N 1.613 116.025 114.554 -0.236 0.000 2.897 199 T HA 0.383 4.731 4.350 -0.003 0.000 0.294 199 T C 0.444 174.920 174.700 -0.373 0.000 1.004 199 T CA -0.388 61.459 62.100 -0.423 0.000 1.106 199 T CB -0.040 68.283 68.868 -0.910 0.000 0.949 199 T HN 0.503 nan 8.240 nan 0.000 0.520 200 I N 3.970 124.372 120.570 -0.280 0.000 2.278 200 I HA 0.050 4.218 4.170 -0.003 0.000 0.300 200 I C 1.798 177.828 176.117 -0.145 0.000 1.174 200 I CA -0.226 60.968 61.300 -0.178 0.000 1.347 200 I CB -0.255 37.667 38.000 -0.129 0.000 1.473 200 I HN 0.746 nan 8.210 nan 0.000 0.595 201 T N 4.006 118.508 114.554 -0.087 0.000 2.649 201 T HA -0.274 4.074 4.350 -0.003 0.000 0.268 201 T C 1.869 176.607 174.700 0.064 0.000 1.036 201 T CA 1.671 63.844 62.100 0.121 0.000 1.157 201 T CB -0.172 68.871 68.868 0.293 0.000 0.861 201 T HN 0.507 nan 8.240 nan 0.000 0.445 202 L N 1.915 123.087 121.223 -0.087 0.000 2.013 202 L HA -0.141 4.197 4.340 -0.003 0.000 0.212 202 L C 1.939 178.833 176.870 0.041 0.000 1.073 202 L CA 1.846 56.637 54.840 -0.081 0.000 0.753 202 L CB -0.867 41.035 42.059 -0.263 0.000 0.890 202 L HN 0.134 nan 8.230 nan 0.000 0.432 203 N N -0.780 117.940 118.700 0.033 0.000 2.142 203 N HA -0.122 4.616 4.740 -0.003 0.000 0.186 203 N C 1.909 177.528 175.510 0.182 0.000 1.023 203 N CA 1.601 54.718 53.050 0.111 0.000 0.852 203 N CB -0.625 37.897 38.487 0.057 0.000 0.998 203 N HN 0.271 nan 8.380 nan 0.000 0.424 204 V N 1.653 121.647 119.914 0.132 0.000 2.287 204 V HA -0.196 3.922 4.120 -0.003 0.000 0.248 204 V C 2.358 178.605 176.094 0.255 0.000 1.053 204 V CA 1.295 63.716 62.300 0.202 0.000 1.027 204 V CB -0.570 31.389 31.823 0.226 0.000 0.646 204 V HN 0.249 nan 8.190 nan 0.000 0.447 205 L N -0.127 121.212 121.223 0.194 0.000 2.046 205 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 205 L C 2.736 179.775 176.870 0.281 0.000 1.077 205 L CA 1.582 56.523 54.840 0.168 0.000 0.747 205 L CB -0.786 41.362 42.059 0.149 0.000 0.896 205 L HN 0.370 nan 8.230 nan 0.000 0.432 206 A N -0.729 122.263 122.820 0.286 0.000 1.908 206 A HA -0.286 4.032 4.320 -0.003 0.000 0.218 206 A C 2.000 179.740 177.584 0.260 0.000 1.181 206 A CA 1.685 53.897 52.037 0.292 0.000 0.627 206 A CB -1.057 18.084 19.000 0.236 0.000 0.818 206 A HN 0.641 nan 8.150 nan 0.000 0.445 207 W N 0.591 121.920 121.300 0.048 0.000 2.388 207 W HA -0.099 4.559 4.660 -0.003 0.000 0.294 207 W C 1.721 178.133 176.519 -0.177 0.000 1.212 207 W CA 1.654 58.944 57.345 -0.091 0.000 1.271 207 W CB -0.274 29.176 29.460 -0.016 0.000 1.126 207 W HN 0.245 nan 8.180 nan 0.000 0.535 208 L N -0.644 120.500 121.223 -0.132 0.000 2.131 208 L HA -0.255 4.083 4.340 -0.003 0.000 0.210 208 L C 2.241 178.933 176.870 -0.295 0.000 1.092 208 L CA 1.243 55.840 54.840 -0.405 0.000 0.759 208 L CB -1.037 40.798 42.059 -0.373 0.000 0.903 208 L HN 0.005 nan 8.230 nan 0.000 0.435 209 Y N -0.106 120.103 120.300 -0.152 0.000 2.200 209 Y HA -0.200 4.348 4.550 -0.003 0.000 0.290 209 Y C 2.660 178.410 175.900 -0.249 0.000 1.137 209 Y CA 1.218 59.233 58.100 -0.142 0.000 1.163 209 Y CB -0.608 37.800 38.460 -0.087 0.000 0.988 209 Y HN 0.112 nan 8.280 nan 0.000 0.518 210 A N 0.007 122.693 122.820 -0.223 0.000 1.908 210 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 210 A C 2.444 179.671 177.584 -0.594 0.000 1.181 210 A CA 1.902 53.644 52.037 -0.492 0.000 0.627 210 A CB -1.265 17.198 19.000 -0.895 0.000 0.818 210 A HN 0.416 nan 8.150 nan 0.000 0.445 211 A N -0.556 121.866 122.820 -0.665 0.000 1.877 211 A HA -0.040 4.278 4.320 -0.003 0.000 0.216 211 A C 2.224 179.625 177.584 -0.305 0.000 1.186 211 A CA 1.868 53.580 52.037 -0.542 0.000 0.620 211 A CB -1.058 17.606 19.000 -0.561 0.000 0.822 211 A HN 0.437 nan 8.150 nan 0.000 0.443 212 V N 0.641 120.414 119.914 -0.235 0.000 2.392 212 V HA -0.248 3.870 4.120 -0.003 0.000 0.249 212 V C 2.403 178.391 176.094 -0.176 0.000 1.059 212 V CA 1.674 63.836 62.300 -0.230 0.000 1.051 212 V CB -0.677 31.016 31.823 -0.217 0.000 0.658 212 V HN 0.515 nan 8.190 nan 0.000 0.455 213 I N 0.730 121.203 120.570 -0.162 0.000 2.286 213 I HA -0.176 3.992 4.170 -0.003 0.000 0.248 213 I C 1.610 177.647 176.117 -0.134 0.000 1.115 213 I CA 1.655 62.878 61.300 -0.127 0.000 1.392 213 I CB -1.364 36.562 38.000 -0.124 0.000 1.065 213 I HN 0.406 nan 8.210 nan 0.000 0.418 214 N N 0.499 119.089 118.700 -0.183 0.000 2.313 214 N HA 0.198 4.936 4.740 -0.003 0.000 0.207 214 N C 1.172 176.614 175.510 -0.114 0.000 1.141 214 N CA 0.709 53.673 53.050 -0.143 0.000 0.830 214 N CB 0.335 38.714 38.487 -0.180 0.000 1.008 214 N HN 0.425 nan 8.380 nan 0.000 0.481 215 G N -0.016 108.710 108.800 -0.123 0.000 2.159 215 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.256 215 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.256 215 G C -0.416 174.420 174.900 -0.106 0.000 0.977 215 G CA -0.155 44.882 45.100 -0.105 0.000 0.652 215 G HN 0.347 nan 8.290 nan 0.000 0.531 216 D N 0.536 120.855 120.400 -0.135 0.000 2.428 216 D HA 0.502 5.140 4.640 -0.003 0.000 0.221 216 D C 1.486 177.593 176.300 -0.322 0.000 1.123 216 D CA -0.408 53.536 54.000 -0.093 0.000 0.869 216 D CB 0.254 41.032 40.800 -0.038 0.000 1.032 216 D HN 0.653 nan 8.370 nan 0.000 0.506 217 R N 3.281 123.525 120.500 -0.426 0.000 2.527 217 R HA 0.112 4.450 4.340 -0.003 0.000 0.402 217 R C 1.512 177.324 176.300 -0.814 0.000 0.933 217 R CA -0.536 55.042 56.100 -0.870 0.000 1.171 217 R CB -0.575 29.412 30.300 -0.522 0.000 1.612 217 R HN 0.332 nan 8.270 nan 0.000 0.546 218 W N 1.607 122.656 121.300 -0.418 0.000 2.364 218 W HA -0.167 4.492 4.660 -0.003 0.000 0.281 218 W C 0.662 177.074 176.519 -0.178 0.000 1.219 218 W CA 0.568 57.783 57.345 -0.218 0.000 1.220 218 W CB -0.823 28.598 29.460 -0.065 0.000 1.127 218 W HN 0.129 nan 8.180 nan 0.000 0.556 219 F N 0.188 119.663 119.950 -0.791 0.000 2.661 219 F HA 0.285 4.810 4.527 -0.003 0.000 0.298 219 F C 0.938 176.550 175.800 -0.313 0.000 1.137 219 F CA -0.703 56.884 58.000 -0.688 0.000 1.454 219 F CB -1.515 36.815 39.000 -1.115 0.000 1.103 219 F HN -0.365 nan 8.300 nan 0.000 0.577 220 L N 2.895 123.808 121.223 -0.517 0.000 2.483 220 L HA 0.152 4.490 4.340 -0.003 0.000 0.276 220 L C 0.195 176.996 176.870 -0.115 0.000 1.213 220 L CA -0.351 54.317 54.840 -0.285 0.000 0.843 220 L CB -0.020 41.805 42.059 -0.391 0.000 1.107 220 L HN 0.609 nan 8.230 nan 0.000 0.487 221 N N 0.898 119.564 118.700 -0.057 0.000 2.697 221 N HA 0.491 5.229 4.740 -0.003 0.000 0.272 221 N C -0.250 175.195 175.510 -0.108 0.000 1.381 221 N CA -0.864 52.175 53.050 -0.017 0.000 0.797 221 N CB 1.330 39.898 38.487 0.135 0.000 1.523 221 N HN 0.424 nan 8.380 nan 0.000 0.518 222 R N -0.553 119.782 120.500 -0.274 0.000 2.356 222 R HA 0.340 4.678 4.340 -0.003 0.000 0.234 222 R C -0.984 174.941 176.300 -0.626 0.000 0.929 222 R CA 0.092 55.922 56.100 -0.449 0.000 1.084 222 R CB -0.540 29.448 30.300 -0.519 0.000 1.105 222 R HN 0.283 nan 8.270 nan 0.000 0.515 223 F N -1.125 118.820 119.950 -0.007 0.000 2.525 223 F HA 0.698 5.223 4.527 -0.004 0.000 0.346 223 F C 0.774 176.575 175.800 0.002 0.000 1.072 223 F CA -0.963 57.038 58.000 0.001 0.000 1.033 223 F CB 1.600 40.606 39.000 0.009 0.000 1.324 223 F HN -0.109 nan 8.300 nan 0.000 0.491 224 T N -1.349 113.349 114.554 0.239 0.000 2.778 224 T HA 0.609 4.956 4.350 -0.003 0.000 0.293 224 T C -1.310 173.468 174.700 0.129 0.000 1.144 224 T CA -0.348 61.831 62.100 0.132 0.000 1.010 224 T CB 1.758 70.675 68.868 0.082 0.000 1.325 224 T HN 0.778 nan 8.240 nan 0.000 0.515 225 T N 0.471 115.085 114.554 0.100 0.000 2.868 225 T HA 0.644 4.992 4.350 -0.003 0.000 0.306 225 T C -0.532 174.227 174.700 0.098 0.000 1.224 225 T CA -0.156 62.008 62.100 0.107 0.000 1.012 225 T CB 1.298 70.253 68.868 0.146 0.000 1.221 225 T HN 0.998 nan 8.240 nan 0.000 0.499 226 T N 1.751 116.364 114.554 0.100 0.000 2.849 226 T HA 0.419 4.767 4.350 -0.003 0.000 0.284 226 T C 1.682 176.462 174.700 0.133 0.000 1.004 226 T CA -0.858 61.298 62.100 0.093 0.000 1.021 226 T CB 0.647 69.561 68.868 0.076 0.000 1.013 226 T HN 0.555 nan 8.240 nan 0.000 0.527 227 L N 1.018 122.313 121.223 0.120 0.000 1.989 227 L HA -0.149 4.189 4.340 -0.003 0.000 0.211 227 L C 2.943 179.930 176.870 0.194 0.000 1.071 227 L CA 1.818 56.755 54.840 0.161 0.000 0.749 227 L CB -0.568 41.560 42.059 0.116 0.000 0.890 227 L HN 0.878 nan 8.230 nan 0.000 0.431 228 N N -0.109 118.667 118.700 0.127 0.000 2.104 228 N HA -0.242 4.496 4.740 -0.003 0.000 0.190 228 N C 1.348 176.913 175.510 0.091 0.000 1.024 228 N CA 1.968 55.078 53.050 0.100 0.000 0.853 228 N CB -0.061 38.467 38.487 0.068 0.000 1.008 228 N HN 0.340 nan 8.380 nan 0.000 0.424 229 D N -0.046 120.411 120.400 0.096 0.000 2.144 229 D HA -0.123 4.515 4.640 -0.003 0.000 0.199 229 D C 1.615 177.961 176.300 0.078 0.000 0.984 229 D CA 0.482 54.526 54.000 0.073 0.000 0.834 229 D CB -0.538 40.305 40.800 0.072 0.000 0.955 229 D HN 0.312 nan 8.370 nan 0.000 0.465 230 F N 1.935 121.904 119.950 0.032 0.000 2.102 230 F HA -0.174 4.351 4.527 -0.004 0.000 0.298 230 F C 1.845 177.669 175.800 0.040 0.000 1.105 230 F CA 1.215 59.232 58.000 0.028 0.000 1.239 230 F CB -0.260 38.763 39.000 0.037 0.000 0.991 230 F HN -0.142 nan 8.300 nan 0.000 0.474 231 N N 0.855 119.543 118.700 -0.020 0.000 2.223 231 N HA -0.139 4.599 4.740 -0.003 0.000 0.185 231 N C 2.045 177.487 175.510 -0.113 0.000 1.016 231 N CA 1.386 54.388 53.050 -0.080 0.000 0.863 231 N CB -0.537 38.007 38.487 0.096 0.000 0.983 231 N HN 0.378 nan 8.380 nan 0.000 0.429 232 L N 0.132 121.314 121.223 -0.069 0.000 2.131 232 L HA -0.115 4.223 4.340 -0.003 0.000 0.210 232 L C 2.066 178.887 176.870 -0.083 0.000 1.092 232 L CA 0.691 55.499 54.840 -0.052 0.000 0.759 232 L CB -0.250 41.795 42.059 -0.023 0.000 0.903 232 L HN -0.012 nan 8.230 nan 0.000 0.435 233 V N -0.337 119.486 119.914 -0.151 0.000 2.273 233 V HA -0.160 3.957 4.120 -0.003 0.000 0.242 233 V C 2.721 178.743 176.094 -0.119 0.000 1.035 233 V CA 1.543 63.774 62.300 -0.115 0.000 1.013 233 V CB -0.851 30.866 31.823 -0.177 0.000 0.652 233 V HN 0.419 nan 8.190 nan 0.000 0.452 234 A N 0.050 122.589 122.820 -0.468 0.000 1.903 234 A HA -0.331 3.987 4.320 -0.003 0.000 0.219 234 A C 2.227 179.803 177.584 -0.014 0.000 1.191 234 A CA 2.750 54.552 52.037 -0.392 0.000 0.638 234 A CB -0.685 17.955 19.000 -0.600 0.000 0.823 234 A HN 0.530 nan 8.150 nan 0.000 0.451 235 M N -0.934 118.650 119.600 -0.026 0.000 2.279 235 M HA -0.130 4.347 4.480 -0.003 0.000 0.264 235 M C 2.147 178.453 176.300 0.010 0.000 1.062 235 M CA 1.498 56.819 55.300 0.034 0.000 1.099 235 M CB -0.231 32.378 32.600 0.015 0.000 1.394 235 M HN 0.310 nan 8.290 nan 0.000 0.426 236 K N 0.406 120.783 120.400 -0.038 0.000 2.211 236 K HA -0.121 4.197 4.320 -0.003 0.000 0.203 236 K C 0.605 177.024 176.600 -0.303 0.000 1.050 236 K CA 1.414 57.591 56.287 -0.183 0.000 0.945 236 K CB 0.005 32.343 32.500 -0.269 0.000 0.732 236 K HN 0.378 nan 8.250 nan 0.000 0.451 237 Y N 0.819 121.099 120.300 -0.034 0.000 2.532 237 Y HA 0.135 4.683 4.550 -0.003 0.000 0.283 237 Y C 0.376 176.381 175.900 0.175 0.000 1.181 237 Y CA -0.192 57.926 58.100 0.030 0.000 1.256 237 Y CB -0.267 38.150 38.460 -0.072 0.000 1.112 237 Y HN 0.167 nan 8.280 nan 0.000 0.521 238 N N -0.400 118.421 118.700 0.202 0.000 2.754 238 N HA -0.269 4.469 4.740 -0.003 0.000 0.248 238 N C -1.334 174.312 175.510 0.225 0.000 1.093 238 N CA 0.357 53.507 53.050 0.166 0.000 0.699 238 N CB -1.628 36.920 38.487 0.101 0.000 1.016 238 N HN 0.283 nan 8.380 nan 0.000 0.552 239 Y N 0.570 120.902 120.300 0.052 0.000 2.352 239 Y HA 0.387 4.935 4.550 -0.004 0.000 0.326 239 Y C 1.015 176.946 175.900 0.052 0.000 1.166 239 Y CA -0.712 57.419 58.100 0.052 0.000 1.182 239 Y CB 0.820 39.314 38.460 0.056 0.000 1.216 239 Y HN 0.022 nan 8.280 nan 0.000 0.474 240 E N 4.202 124.474 120.200 0.121 0.000 2.384 240 E HA 0.101 4.449 4.350 -0.003 0.000 0.266 240 E C -2.389 174.329 176.600 0.197 0.000 1.012 240 E CA -1.632 54.838 56.400 0.117 0.000 0.901 240 E CB 0.418 30.155 29.700 0.061 0.000 0.967 240 E HN 0.318 nan 8.360 nan 0.000 0.435 241 P HA -0.040 nan 4.420 nan 0.000 0.265 241 P C -0.374 177.107 177.300 0.302 0.000 1.193 241 P CA -0.107 63.119 63.100 0.209 0.000 0.765 241 P CB 0.329 32.121 31.700 0.154 0.000 0.823 242 L N 4.486 125.930 121.223 0.369 0.000 2.292 242 L HA 0.427 4.765 4.340 -0.003 0.000 0.284 242 L C 0.415 177.470 176.870 0.308 0.000 1.065 242 L CA 0.330 55.425 54.840 0.425 0.000 0.806 242 L CB 0.582 42.876 42.059 0.392 0.000 1.175 242 L HN 0.441 nan 8.230 nan 0.000 0.431 243 T N 0.664 115.373 114.554 0.259 0.000 2.944 243 T HA 0.292 4.640 4.350 -0.003 0.000 0.284 243 T C 0.712 175.418 174.700 0.009 0.000 1.010 243 T CA -0.662 61.446 62.100 0.014 0.000 1.025 243 T CB 1.189 69.921 68.868 -0.227 0.000 1.079 243 T HN 0.594 nan 8.240 nan 0.000 0.516 244 Q N 0.258 120.056 119.800 -0.003 0.000 2.226 244 Q HA -0.123 4.215 4.340 -0.003 0.000 0.204 244 Q C 1.592 177.585 176.000 -0.012 0.000 0.975 244 Q CA 1.705 57.513 55.803 0.010 0.000 0.866 244 Q CB -0.448 28.295 28.738 0.009 0.000 0.915 244 Q HN 0.864 nan 8.270 nan 0.000 0.440 245 D N -0.399 119.953 120.400 -0.080 0.000 2.144 245 D HA -0.157 4.481 4.640 -0.003 0.000 0.200 245 D C 1.661 177.947 176.300 -0.023 0.000 0.978 245 D CA 0.991 54.941 54.000 -0.083 0.000 0.833 245 D CB 0.173 40.882 40.800 -0.151 0.000 0.961 245 D HN 0.262 nan 8.370 nan 0.000 0.470 246 H N -0.479 118.621 119.070 0.051 0.000 2.357 246 H HA -0.033 4.521 4.556 -0.003 0.000 0.301 246 H C 2.378 177.729 175.328 0.038 0.000 1.082 246 H CA 0.928 57.008 56.048 0.053 0.000 1.342 246 H CB -0.619 29.185 29.762 0.069 0.000 1.389 246 H HN 0.099 nan 8.280 nan 0.000 0.511 247 V N 1.457 121.456 119.914 0.142 0.000 2.332 247 V HA -0.237 3.881 4.120 -0.003 0.000 0.248 247 V C 1.964 178.089 176.094 0.051 0.000 1.055 247 V CA 2.125 64.472 62.300 0.077 0.000 1.038 247 V CB -0.320 31.534 31.823 0.050 0.000 0.651 247 V HN 0.344 nan 8.190 nan 0.000 0.450 248 D N -0.314 120.113 120.400 0.046 0.000 2.183 248 D HA -0.032 4.606 4.640 -0.003 0.000 0.203 248 D C 2.008 178.330 176.300 0.036 0.000 0.969 248 D CA 0.977 54.996 54.000 0.030 0.000 0.842 248 D CB -0.140 40.674 40.800 0.024 0.000 0.957 248 D HN 0.413 nan 8.370 nan 0.000 0.484 249 I N 0.332 120.941 120.570 0.065 0.000 2.493 249 I HA -0.181 3.987 4.170 -0.003 0.000 0.254 249 I C 1.844 177.988 176.117 0.044 0.000 1.160 249 I CA 0.635 61.981 61.300 0.077 0.000 1.445 249 I CB 0.039 38.116 38.000 0.129 0.000 1.086 249 I HN -0.053 nan 8.210 nan 0.000 0.433 250 L N 0.147 121.379 121.223 0.016 0.000 2.591 250 L HA 0.119 4.457 4.340 -0.003 0.000 0.228 250 L C 2.428 179.204 176.870 -0.156 0.000 1.133 250 L CA 0.182 54.974 54.840 -0.079 0.000 0.880 250 L CB -0.554 41.477 42.059 -0.048 0.000 1.033 250 L HN 0.227 nan 8.230 nan 0.000 0.450 251 G N 1.615 110.372 108.800 -0.073 0.000 2.476 251 G HA2 -0.226 3.731 3.960 -0.003 0.000 0.218 251 G HA3 -0.226 3.731 3.960 -0.003 0.000 0.218 251 G C -0.671 174.167 174.900 -0.103 0.000 1.164 251 G CA 0.790 45.847 45.100 -0.071 0.000 0.768 251 G HN 0.310 nan 8.290 nan 0.000 0.560 252 P HA -0.017 nan 4.420 nan 0.000 0.216 252 P C 2.008 179.217 177.300 -0.153 0.000 1.150 252 P CA 0.673 63.722 63.100 -0.085 0.000 0.837 252 P CB -0.075 31.600 31.700 -0.042 0.000 0.786 253 L N -1.353 119.707 121.223 -0.271 0.000 2.109 253 L HA -0.098 4.240 4.340 -0.003 0.000 0.207 253 L C 2.568 179.123 176.870 -0.526 0.000 1.086 253 L CA 1.376 55.957 54.840 -0.432 0.000 0.760 253 L CB -0.931 40.727 42.059 -0.669 0.000 0.910 253 L HN 0.042 nan 8.230 nan 0.000 0.437 254 S N -0.035 115.341 115.700 -0.539 0.000 2.368 254 S HA -0.190 4.278 4.470 -0.003 0.000 0.225 254 S C 2.121 176.679 174.600 -0.070 0.000 1.030 254 S CA 1.321 59.384 58.200 -0.229 0.000 0.999 254 S CB -0.054 63.073 63.200 -0.121 0.000 0.844 254 S HN 0.425 nan 8.310 nan 0.000 0.459 255 A N 0.693 123.460 122.820 -0.089 0.000 1.930 255 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 255 A C 2.167 179.729 177.584 -0.038 0.000 1.175 255 A CA 1.636 53.645 52.037 -0.046 0.000 0.627 255 A CB -0.866 18.108 19.000 -0.043 0.000 0.815 255 A HN 0.732 nan 8.150 nan 0.000 0.443 256 Q N -0.302 119.464 119.800 -0.056 0.000 2.167 256 Q HA -0.145 4.193 4.340 -0.003 0.000 0.202 256 Q C 1.877 177.867 176.000 -0.015 0.000 0.970 256 Q CA 2.039 57.818 55.803 -0.039 0.000 0.855 256 Q CB -0.129 28.577 28.738 -0.053 0.000 0.911 256 Q HN 0.753 nan 8.270 nan 0.000 0.438 257 T N -4.921 109.642 114.554 0.015 0.000 3.037 257 T HA 0.280 4.628 4.350 -0.003 0.000 0.251 257 T C 1.240 175.957 174.700 0.028 0.000 1.079 257 T CA 0.465 62.591 62.100 0.043 0.000 1.067 257 T CB 0.548 69.504 68.868 0.146 0.000 0.948 257 T HN 0.446 nan 8.240 nan 0.000 0.496 258 G N 1.702 110.519 108.800 0.028 0.000 2.160 258 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.251 258 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.251 258 G C -0.033 174.884 174.900 0.029 0.000 1.008 258 G CA 0.223 45.332 45.100 0.014 0.000 0.724 258 G HN 0.671 nan 8.290 nan 0.000 0.514 259 I N 1.254 121.877 120.570 0.088 0.000 2.354 259 I HA 0.556 4.724 4.170 -0.003 0.000 0.286 259 I C 0.939 177.143 176.117 0.145 0.000 1.007 259 I CA -0.642 60.711 61.300 0.087 0.000 1.167 259 I CB 1.534 39.569 38.000 0.057 0.000 1.320 259 I HN 0.276 nan 8.210 nan 0.000 0.458 260 A N 5.595 128.459 122.820 0.073 0.000 2.498 260 A HA 0.184 4.502 4.320 -0.003 0.000 0.239 260 A C 1.350 178.997 177.584 0.104 0.000 1.068 260 A CA -0.240 51.840 52.037 0.072 0.000 0.766 260 A CB 0.517 19.538 19.000 0.034 0.000 1.003 260 A HN 0.649 nan 8.150 nan 0.000 0.497 261 V N 2.881 122.865 119.914 0.116 0.000 2.282 261 V HA -0.293 3.825 4.120 -0.003 0.000 0.249 261 V C 2.376 178.474 176.094 0.006 0.000 1.057 261 V CA 2.477 64.847 62.300 0.116 0.000 1.032 261 V CB -0.923 30.943 31.823 0.073 0.000 0.645 261 V HN 0.814 nan 8.190 nan 0.000 0.447 262 L N -0.325 120.895 121.223 -0.005 0.000 2.275 262 L HA -0.139 4.198 4.340 -0.003 0.000 0.215 262 L C 2.174 179.035 176.870 -0.014 0.000 1.119 262 L CA 1.086 55.908 54.840 -0.030 0.000 0.790 262 L CB -0.634 41.430 42.059 0.009 0.000 0.919 262 L HN 0.356 nan 8.230 nan 0.000 0.443 263 D N -0.387 120.014 120.400 0.000 0.000 2.149 263 D HA -0.176 4.462 4.640 -0.003 0.000 0.201 263 D C 2.048 178.329 176.300 -0.031 0.000 0.972 263 D CA 1.039 55.038 54.000 -0.001 0.000 0.835 263 D CB 0.010 40.805 40.800 -0.008 0.000 0.966 263 D HN 0.160 nan 8.370 nan 0.000 0.476 264 M N 0.076 119.636 119.600 -0.067 0.000 2.200 264 M HA -0.059 4.419 4.480 -0.003 0.000 0.265 264 M C 1.815 178.039 176.300 -0.127 0.000 1.066 264 M CA 1.101 56.315 55.300 -0.142 0.000 1.127 264 M CB -0.351 32.079 32.600 -0.285 0.000 1.379 264 M HN -0.008 nan 8.290 nan 0.000 0.420 265 C N -0.013 119.185 119.300 -0.171 0.000 2.422 265 C HA -0.022 4.436 4.460 -0.003 0.000 0.279 265 C C 2.861 177.863 174.990 0.019 0.000 1.305 265 C CA 0.897 59.740 59.018 -0.291 0.000 1.757 265 C CB -1.763 25.613 27.740 -0.607 0.000 1.962 265 C HN 0.705 nan 8.230 nan 0.000 0.499 266 A N 0.474 123.319 122.820 0.042 0.000 1.930 266 A HA 0.084 4.402 4.320 -0.003 0.000 0.217 266 A C 2.360 179.993 177.584 0.081 0.000 1.175 266 A CA 1.945 54.044 52.037 0.102 0.000 0.627 266 A CB -0.790 18.282 19.000 0.120 0.000 0.815 266 A HN 0.556 nan 8.150 nan 0.000 0.443 267 A N -0.380 122.467 122.820 0.044 0.000 1.902 267 A HA -0.050 4.268 4.320 -0.003 0.000 0.217 267 A C 2.198 179.781 177.584 -0.003 0.000 1.181 267 A CA 1.449 53.511 52.037 0.043 0.000 0.623 267 A CB -0.575 18.468 19.000 0.072 0.000 0.818 267 A HN 0.507 nan 8.150 nan 0.000 0.443 268 L N -0.488 120.728 121.223 -0.012 0.000 2.046 268 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 268 L C 2.621 179.474 176.870 -0.028 0.000 1.077 268 L CA 2.277 57.105 54.840 -0.021 0.000 0.747 268 L CB -0.401 41.708 42.059 0.083 0.000 0.896 268 L HN 0.574 nan 8.230 nan 0.000 0.432 269 K N 0.158 120.601 120.400 0.072 0.000 2.044 269 K HA -0.308 4.010 4.320 -0.003 0.000 0.210 269 K C 1.960 178.503 176.600 -0.096 0.000 1.049 269 K CA 2.181 58.453 56.287 -0.025 0.000 0.927 269 K CB -0.196 32.346 32.500 0.070 0.000 0.713 269 K HN 0.355 nan 8.250 nan 0.000 0.443 270 E N 0.421 120.603 120.200 -0.030 0.000 2.077 270 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 270 E C 2.137 178.713 176.600 -0.040 0.000 0.989 270 E CA 1.110 57.501 56.400 -0.016 0.000 0.800 270 E CB -0.029 29.696 29.700 0.041 0.000 0.746 270 E HN 0.363 nan 8.360 nan 0.000 0.452 271 L N 0.457 121.640 121.223 -0.066 0.000 2.083 271 L HA -0.194 4.144 4.340 -0.003 0.000 0.209 271 L C 2.474 179.253 176.870 -0.152 0.000 1.083 271 L CA 0.768 55.566 54.840 -0.070 0.000 0.752 271 L CB -0.279 41.711 42.059 -0.115 0.000 0.899 271 L HN 0.238 nan 8.230 nan 0.000 0.433 272 L N -1.056 119.972 121.223 -0.325 0.000 2.072 272 L HA -0.182 4.155 4.340 -0.003 0.000 0.205 272 L C 2.572 179.104 176.870 -0.564 0.000 1.079 272 L CA 1.148 55.599 54.840 -0.648 0.000 0.752 272 L CB -0.407 40.942 42.059 -1.184 0.000 0.906 272 L HN 0.297 nan 8.230 nan 0.000 0.436 273 Q N -0.231 119.372 119.800 -0.329 0.000 2.172 273 Q HA -0.065 4.273 4.340 -0.003 0.000 0.200 273 Q C 1.100 177.100 176.000 -0.001 0.000 0.964 273 Q CA 0.994 56.752 55.803 -0.076 0.000 0.855 273 Q CB 0.206 28.927 28.738 -0.029 0.000 0.918 273 Q HN 0.497 nan 8.270 nan 0.000 0.444 274 N N -1.028 117.666 118.700 -0.010 0.000 2.171 274 N HA 0.162 4.900 4.740 -0.003 0.000 0.212 274 N C 0.337 175.878 175.510 0.051 0.000 1.184 274 N CA 0.832 53.902 53.050 0.033 0.000 0.888 274 N CB 1.644 40.160 38.487 0.048 0.000 1.038 274 N HN 0.203 nan 8.380 nan 0.000 0.517 275 G N 1.592 110.415 108.800 0.038 0.000 2.698 275 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.233 275 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.233 275 G C 0.440 175.424 174.900 0.139 0.000 1.352 275 G CA 0.071 45.213 45.100 0.070 0.000 0.879 275 G HN 0.153 nan 8.290 nan 0.000 0.567 276 M N 0.305 120.001 119.600 0.161 0.000 2.441 276 M HA 0.202 4.680 4.480 -0.003 0.000 0.244 276 M C 1.053 177.393 176.300 0.068 0.000 1.122 276 M CA 0.719 56.172 55.300 0.255 0.000 1.041 276 M CB -0.207 32.562 32.600 0.282 0.000 1.438 276 M HN 0.682 nan 8.290 nan 0.000 0.484 277 N N 1.182 119.904 118.700 0.036 0.000 2.740 277 N HA -0.182 4.556 4.740 -0.003 0.000 0.248 277 N C 0.579 176.044 175.510 -0.074 0.000 1.062 277 N CA 0.057 53.093 53.050 -0.024 0.000 0.704 277 N CB -1.191 37.270 38.487 -0.043 0.000 0.968 277 N HN 0.693 nan 8.380 nan 0.000 0.547 278 G N -0.866 107.910 108.800 -0.040 0.000 2.155 278 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.257 278 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.257 278 G C 0.258 175.102 174.900 -0.093 0.000 0.983 278 G CA 0.928 45.998 45.100 -0.050 0.000 0.676 278 G HN 0.547 nan 8.290 nan 0.000 0.528 279 R N -0.416 119.990 120.500 -0.157 0.000 2.705 279 R HA 0.788 5.126 4.340 -0.003 0.000 0.246 279 R C 0.448 176.753 176.300 0.009 0.000 1.142 279 R CA 0.008 55.959 56.100 -0.248 0.000 1.114 279 R CB 0.876 30.688 30.300 -0.813 0.000 1.256 279 R HN 0.397 nan 8.270 nan 0.000 0.536 280 T N -2.190 112.429 114.554 0.108 0.000 2.901 280 T HA 0.643 4.991 4.350 -0.003 0.000 0.293 280 T C -0.346 174.638 174.700 0.473 0.000 1.084 280 T CA -0.822 61.445 62.100 0.279 0.000 1.008 280 T CB 1.174 70.148 68.868 0.176 0.000 1.170 280 T HN 0.357 nan 8.240 nan 0.000 0.509 281 I N 2.286 123.085 120.570 0.382 0.000 2.439 281 I HA 0.353 4.521 4.170 -0.003 0.000 0.285 281 I C 0.080 176.261 176.117 0.107 0.000 1.021 281 I CA -1.053 60.365 61.300 0.195 0.000 1.091 281 I CB 1.528 39.479 38.000 -0.082 0.000 1.242 281 I HN 0.782 nan 8.210 nan 0.000 0.439 282 L N 6.643 127.870 121.223 0.006 0.000 3.717 282 L HA -0.280 4.058 4.340 -0.003 0.000 0.414 282 L C 1.222 178.207 176.870 0.192 0.000 1.228 282 L CA 0.767 55.629 54.840 0.036 0.000 0.918 282 L CB -1.575 40.443 42.059 -0.068 0.000 1.865 282 L HN 1.147 nan 8.230 nan 0.000 0.922 283 G N -0.820 108.084 108.800 0.174 0.000 2.175 283 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.265 283 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.265 283 G C 0.279 175.297 174.900 0.196 0.000 0.979 283 G CA 0.755 45.954 45.100 0.166 0.000 0.663 283 G HN 0.731 nan 8.290 nan 0.000 0.533 284 S N -0.877 114.991 115.700 0.280 0.000 2.549 284 S HA 0.671 5.139 4.470 -0.003 0.000 0.297 284 S C 1.542 176.287 174.600 0.241 0.000 1.115 284 S CA 0.802 59.163 58.200 0.268 0.000 1.059 284 S CB 1.450 64.866 63.200 0.359 0.000 1.046 284 S HN 0.944 nan 8.310 nan 0.000 0.506 285 T N 1.140 115.788 114.554 0.156 0.000 3.044 285 T HA 0.269 4.617 4.350 -0.003 0.000 0.250 285 T C 0.522 175.293 174.700 0.118 0.000 1.081 285 T CA 0.116 62.296 62.100 0.134 0.000 1.040 285 T CB -0.783 68.136 68.868 0.084 0.000 0.962 285 T HN 0.624 nan 8.240 nan 0.000 0.506 286 I N -1.762 118.857 120.570 0.082 0.000 3.067 286 I HA 0.598 4.766 4.170 -0.003 0.000 0.312 286 I C -0.856 175.210 176.117 -0.085 0.000 1.073 286 I CA -1.963 59.347 61.300 0.017 0.000 1.016 286 I CB 1.439 39.422 38.000 -0.029 0.000 1.227 286 I HN -0.166 nan 8.210 nan 0.000 0.456 287 L N 3.280 124.439 121.223 -0.107 0.000 2.295 287 L HA 0.352 4.690 4.340 -0.003 0.000 0.288 287 L C 0.017 176.590 176.870 -0.495 0.000 1.079 287 L CA -0.423 54.269 54.840 -0.246 0.000 0.830 287 L CB -0.009 42.074 42.059 0.041 0.000 1.200 287 L HN 0.585 nan 8.230 nan 0.000 0.438 288 E N 3.160 122.673 120.200 -1.145 0.000 2.360 288 E HA 0.006 4.354 4.350 -0.003 0.000 0.269 288 E C 0.040 176.374 176.600 -0.443 0.000 1.022 288 E CA 0.068 55.968 56.400 -0.833 0.000 0.887 288 E CB 1.348 30.361 29.700 -1.144 0.000 0.990 288 E HN 0.529 nan 8.360 nan 0.000 0.426 289 D N 1.110 121.359 120.400 -0.252 0.000 2.563 289 D HA 0.004 4.642 4.640 -0.003 0.000 0.237 289 D C 0.042 176.268 176.300 -0.123 0.000 1.282 289 D CA -0.086 53.827 54.000 -0.145 0.000 0.816 289 D CB 0.066 40.752 40.800 -0.191 0.000 1.066 289 D HN 0.320 nan 8.370 nan 0.000 0.501 290 E N 0.064 120.160 120.200 -0.174 0.000 2.609 290 E HA 0.203 4.551 4.350 -0.003 0.000 0.208 290 E C -0.867 175.498 176.600 -0.392 0.000 1.013 290 E CA -0.330 55.899 56.400 -0.285 0.000 1.093 290 E CB 0.328 29.792 29.700 -0.393 0.000 1.129 290 E HN 0.156 nan 8.360 nan 0.000 0.450 291 F N 0.968 120.923 119.950 0.009 0.000 2.460 291 F HA 0.183 4.708 4.527 -0.003 0.000 0.341 291 F C 0.890 176.762 175.800 0.120 0.000 1.130 291 F CA -0.999 57.065 58.000 0.106 0.000 0.962 291 F CB 1.542 40.717 39.000 0.292 0.000 1.171 291 F HN -0.178 nan 8.300 nan 0.000 0.436 292 T N 0.225 114.935 114.554 0.260 0.000 2.816 292 T HA 0.289 4.637 4.350 -0.003 0.000 0.282 292 T C -2.080 172.773 174.700 0.254 0.000 0.993 292 T CA -1.859 60.373 62.100 0.220 0.000 0.994 292 T CB 1.490 70.480 68.868 0.202 0.000 1.025 292 T HN 0.217 nan 8.240 nan 0.000 0.529 293 P HA -0.012 nan 4.420 nan 0.000 0.216 293 P C 1.103 178.515 177.300 0.186 0.000 1.150 293 P CA 0.668 63.869 63.100 0.168 0.000 0.837 293 P CB -0.103 31.675 31.700 0.131 0.000 0.786 294 F N 0.617 120.621 119.950 0.091 0.000 2.146 294 F HA -0.161 4.365 4.527 -0.003 0.000 0.298 294 F C 1.792 177.658 175.800 0.111 0.000 1.096 294 F CA 1.601 59.653 58.000 0.087 0.000 1.275 294 F CB -0.557 38.493 39.000 0.084 0.000 1.008 294 F HN -0.147 nan 8.300 nan 0.000 0.480 295 D N -0.050 120.507 120.400 0.261 0.000 2.123 295 D HA -0.177 4.461 4.640 -0.003 0.000 0.196 295 D C 2.547 178.955 176.300 0.181 0.000 0.992 295 D CA 1.979 56.099 54.000 0.200 0.000 0.833 295 D CB -0.879 40.085 40.800 0.273 0.000 0.954 295 D HN 0.369 nan 8.370 nan 0.000 0.455 296 V N -0.577 119.473 119.914 0.226 0.000 2.358 296 V HA -0.189 3.929 4.120 -0.003 0.000 0.246 296 V C 2.358 178.496 176.094 0.072 0.000 1.047 296 V CA 1.255 63.682 62.300 0.212 0.000 1.035 296 V CB -0.877 31.027 31.823 0.135 0.000 0.658 296 V HN 0.010 nan 8.190 nan 0.000 0.452 297 V N 0.677 120.571 119.914 -0.033 0.000 2.233 297 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 297 V C 2.882 178.901 176.094 -0.125 0.000 1.050 297 V CA 2.863 65.095 62.300 -0.113 0.000 1.010 297 V CB -0.992 30.696 31.823 -0.226 0.000 0.637 297 V HN 0.633 nan 8.190 nan 0.000 0.444 298 R N -0.419 119.950 120.500 -0.219 0.000 2.133 298 R HA -0.332 4.006 4.340 -0.003 0.000 0.245 298 R C 2.456 178.727 176.300 -0.048 0.000 1.137 298 R CA 2.777 58.779 56.100 -0.162 0.000 0.947 298 R CB -0.361 29.851 30.300 -0.147 0.000 0.865 298 R HN 0.672 nan 8.270 nan 0.000 0.437 299 Q N -0.392 119.409 119.800 0.002 0.000 2.016 299 Q HA -0.124 4.214 4.340 -0.003 0.000 0.200 299 Q C 1.718 177.759 176.000 0.070 0.000 0.978 299 Q CA 1.839 57.664 55.803 0.037 0.000 0.833 299 Q CB -0.042 28.732 28.738 0.060 0.000 0.895 299 Q HN 0.493 nan 8.270 nan 0.000 0.427 300 C N 1.050 120.409 119.300 0.099 0.000 2.511 300 C HA 0.099 4.557 4.460 -0.003 0.000 0.300 300 C C 1.295 176.295 174.990 0.016 0.000 1.436 300 C CA 0.446 59.501 59.018 0.062 0.000 1.628 300 C CB -1.369 26.389 27.740 0.029 0.000 1.599 300 C HN 0.404 nan 8.230 nan 0.000 0.599 301 S N -1.268 114.437 115.700 0.008 0.000 2.817 301 S HA 0.314 4.782 4.470 -0.003 0.000 0.262 301 S C 1.308 175.913 174.600 0.009 0.000 1.051 301 S CA 0.507 58.706 58.200 -0.002 0.000 1.185 301 S CB 0.625 63.812 63.200 -0.021 0.000 1.152 301 S HN 0.680 nan 8.310 nan 0.000 0.653 302 G N 2.179 110.987 108.800 0.015 0.000 2.249 302 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.273 302 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.273 302 G C 0.122 175.040 174.900 0.029 0.000 1.036 302 G CA 0.208 45.320 45.100 0.020 0.000 0.824 302 G HN 0.475 nan 8.290 nan 0.000 0.504 303 V N 1.277 121.208 119.914 0.028 0.000 2.617 303 V HA 0.438 4.556 4.120 -0.003 0.000 0.304 303 V C 1.311 177.452 176.094 0.078 0.000 1.040 303 V CA 0.944 63.276 62.300 0.054 0.000 1.149 303 V CB 0.668 32.517 31.823 0.042 0.000 0.914 303 V HN 0.861 nan 8.190 nan 0.000 0.487 304 T N 0.000 114.612 114.554 0.097 0.000 3.816 304 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 304 T CA 0.000 62.163 62.100 0.105 0.000 1.349 304 T CB 0.000 68.916 68.868 0.080 0.000 0.612 304 T HN 0.000 nan 8.240 nan 0.000 0.658