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 2zq7_1_A DATA FIRST_RESID 27 DATA SEQUENCE NSVQQQLEAL EKSSGGRLGV ALINTADNSQ IXLYRADERF AMCSTSKVMA DATA SEQUENCE AAAVLKQSES DKHLLNQRVE IKKSDLVNYN PIAEKHVNGT MTLAELGAAA DATA SEQUENCE LQYSDNTAMN KLIAHLGGPD KVTAFARSLG DETFRLDRTA PTLNTAIPGD DATA SEQUENCE PRDTTTPLAM AQTLKNLTLG KALAETQRAQ LVTWLKGNTT GSASIRAGLP DATA SEQUENCE KSWVVGDKTG SGXDYGTTND IAVIWPXENH APLVLVTYFT QPEQKAENRN DATA SEQUENCE DILAAAAKIV THGF 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.481 175.510 -0.048 0.000 1.280 27 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 27 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 28 S N 0.113 115.795 115.700 -0.030 0.000 2.596 28 S HA 0.383 4.857 4.470 0.006 0.000 0.260 28 S C 1.513 176.090 174.600 -0.038 0.000 1.336 28 S CA 0.289 58.473 58.200 -0.026 0.000 0.993 28 S CB 0.726 63.924 63.200 -0.004 0.000 0.923 28 S HN 1.279 nan 8.310 nan 0.000 0.567 29 V N 1.468 121.362 119.914 -0.033 0.000 2.332 29 V HA -0.170 3.954 4.120 0.006 0.000 0.248 29 V C 2.944 179.023 176.094 -0.024 0.000 1.055 29 V CA 1.995 64.272 62.300 -0.039 0.000 1.038 29 V CB -1.017 30.794 31.823 -0.020 0.000 0.651 29 V HN 0.790 nan 8.190 nan 0.000 0.450 30 Q N -0.300 119.510 119.800 0.016 0.000 2.084 30 Q HA -0.250 4.094 4.340 0.006 0.000 0.202 30 Q C 2.296 178.316 176.000 0.033 0.000 0.978 30 Q CA 1.817 57.656 55.803 0.060 0.000 0.844 30 Q CB -0.380 28.416 28.738 0.097 0.000 0.898 30 Q HN 0.718 nan 8.270 nan 0.000 0.426 31 Q N 0.137 119.944 119.800 0.012 0.000 2.167 31 Q HA -0.159 4.184 4.340 0.006 0.000 0.202 31 Q C 2.119 178.095 176.000 -0.039 0.000 0.970 31 Q CA 1.019 56.822 55.803 0.000 0.000 0.855 31 Q CB -0.011 28.725 28.738 -0.004 0.000 0.911 31 Q HN 0.462 nan 8.270 nan 0.000 0.438 32 Q N 0.200 119.960 119.800 -0.066 0.000 2.119 32 Q HA -0.102 4.242 4.340 0.006 0.000 0.201 32 Q C 2.088 178.004 176.000 -0.140 0.000 0.972 32 Q CA 0.915 56.660 55.803 -0.096 0.000 0.847 32 Q CB 0.026 28.699 28.738 -0.109 0.000 0.903 32 Q HN 0.380 nan 8.270 nan 0.000 0.433 33 L N 0.451 121.558 121.223 -0.194 0.000 2.093 33 L HA -0.171 4.173 4.340 0.006 0.000 0.208 33 L C 2.173 178.773 176.870 -0.451 0.000 1.085 33 L CA 1.078 55.684 54.840 -0.390 0.000 0.755 33 L CB -0.325 41.390 42.059 -0.573 0.000 0.904 33 L HN 0.250 nan 8.230 nan 0.000 0.435 34 E N 0.282 120.340 120.200 -0.236 0.000 2.085 34 E HA -0.239 4.115 4.350 0.006 0.000 0.194 34 E C 2.287 178.871 176.600 -0.028 0.000 0.994 34 E CA 1.254 57.638 56.400 -0.026 0.000 0.801 34 E CB -0.158 29.605 29.700 0.106 0.000 0.743 34 E HN 0.498 nan 8.360 nan 0.000 0.453 35 A N 0.995 123.785 122.820 -0.050 0.000 1.969 35 A HA -0.148 4.176 4.320 0.006 0.000 0.218 35 A C 2.115 179.669 177.584 -0.050 0.000 1.169 35 A CA 0.894 52.909 52.037 -0.037 0.000 0.635 35 A CB -0.357 18.617 19.000 -0.044 0.000 0.810 35 A HN 0.215 nan 8.150 nan 0.000 0.445 36 L N -0.058 121.110 121.223 -0.092 0.000 2.072 36 L HA -0.052 4.292 4.340 0.006 0.000 0.205 36 L C 2.192 179.028 176.870 -0.056 0.000 1.079 36 L CA 2.543 57.326 54.840 -0.096 0.000 0.752 36 L CB -0.600 41.373 42.059 -0.144 0.000 0.906 36 L HN 0.566 nan 8.230 nan 0.000 0.436 37 E N -0.421 119.755 120.200 -0.040 0.000 2.106 37 E HA -0.295 4.059 4.350 0.006 0.000 0.192 37 E C 2.217 178.882 176.600 0.108 0.000 0.984 37 E CA 1.116 57.568 56.400 0.087 0.000 0.806 37 E CB -0.076 29.730 29.700 0.176 0.000 0.750 37 E HN 0.499 nan 8.360 nan 0.000 0.458 38 K N -0.056 120.385 120.400 0.067 0.000 2.034 38 K HA -0.146 4.178 4.320 0.006 0.000 0.214 38 K C 1.408 178.046 176.600 0.064 0.000 1.051 38 K CA 1.928 58.255 56.287 0.067 0.000 0.931 38 K CB -0.061 32.464 32.500 0.041 0.000 0.715 38 K HN -0.018 nan 8.250 nan 0.000 0.446 39 S N -0.295 115.433 115.700 0.047 0.000 2.568 39 S HA 0.024 4.497 4.470 0.006 0.000 0.232 39 S C 1.182 175.818 174.600 0.059 0.000 0.975 39 S CA 0.192 58.419 58.200 0.045 0.000 0.949 39 S CB 0.807 64.021 63.200 0.023 0.000 0.829 39 S HN 0.470 nan 8.310 nan 0.000 0.479 40 S N 1.414 117.167 115.700 0.088 0.000 2.453 40 S HA 0.139 4.613 4.470 0.006 0.000 0.231 40 S C 1.783 176.519 174.600 0.227 0.000 1.005 40 S CA 0.935 59.206 58.200 0.119 0.000 0.949 40 S CB -0.549 62.729 63.200 0.130 0.000 0.774 40 S HN 0.829 nan 8.310 nan 0.000 0.510 41 G N -0.034 108.888 108.800 0.203 0.000 2.143 41 G HA2 0.067 4.031 3.960 0.006 0.000 0.249 41 G HA3 0.067 4.031 3.960 0.006 0.000 0.249 41 G C 0.353 175.371 174.900 0.197 0.000 0.981 41 G CA 0.048 45.257 45.100 0.181 0.000 0.665 41 G HN 1.359 nan 8.290 nan 0.000 0.528 42 G N -1.409 107.565 108.800 0.291 0.000 2.749 42 G HA2 0.692 4.655 3.960 0.006 0.000 0.300 42 G HA3 0.692 4.655 3.960 0.006 0.000 0.300 42 G C -0.886 174.059 174.900 0.075 0.000 1.352 42 G CA -0.251 44.815 45.100 -0.058 0.000 0.789 42 G HN 0.610 nan 8.290 nan 0.000 0.509 43 R N -0.233 120.205 120.500 -0.103 0.000 2.255 43 R HA 0.599 4.942 4.340 0.006 0.000 0.326 43 R C -1.288 175.254 176.300 0.404 0.000 0.986 43 R CA -0.577 55.611 56.100 0.146 0.000 0.847 43 R CB 1.063 31.380 30.300 0.028 0.000 1.111 43 R HN 0.385 nan 8.270 nan 0.000 0.452 44 L N 3.641 125.211 121.223 0.578 0.000 2.307 44 L HA 0.680 5.024 4.340 0.006 0.000 0.284 44 L C -0.650 176.564 176.870 0.573 0.000 1.023 44 L CA -0.024 55.180 54.840 0.607 0.000 0.810 44 L CB 2.001 44.343 42.059 0.471 0.000 1.231 44 L HN 0.734 nan 8.230 nan 0.000 0.423 45 G N 4.442 113.373 108.800 0.217 0.000 2.609 45 G HA2 0.629 4.593 3.960 0.006 0.000 0.308 45 G HA3 0.629 4.593 3.960 0.006 0.000 0.308 45 G C -1.848 173.028 174.900 -0.039 0.000 1.369 45 G CA -0.403 44.718 45.100 0.036 0.000 0.958 45 G HN 0.527 nan 8.290 nan 0.000 0.499 46 V N 0.895 120.856 119.914 0.077 0.000 2.638 46 V HA 0.843 4.967 4.120 0.006 0.000 0.306 46 V C -0.079 176.018 176.094 0.005 0.000 1.052 46 V CA -0.783 61.528 62.300 0.019 0.000 0.885 46 V CB 1.749 33.620 31.823 0.079 0.000 0.999 46 V HN 1.209 nan 8.190 nan 0.000 0.424 47 A N 4.649 127.433 122.820 -0.061 0.000 2.385 47 A HA 0.844 5.167 4.320 0.006 0.000 0.290 47 A C -1.461 176.094 177.584 -0.047 0.000 1.094 47 A CA -0.429 51.583 52.037 -0.042 0.000 0.729 47 A CB 1.334 20.294 19.000 -0.067 0.000 1.194 47 A HN 0.866 nan 8.150 nan 0.000 0.442 48 L N 3.603 124.819 121.223 -0.013 0.000 2.313 48 L HA 0.744 5.087 4.340 0.006 0.000 0.283 48 L C -1.041 175.805 176.870 -0.040 0.000 1.013 48 L CA -0.306 54.524 54.840 -0.018 0.000 0.816 48 L CB 1.014 43.099 42.059 0.043 0.000 1.236 48 L HN 0.590 nan 8.230 nan 0.000 0.419 49 I N 4.775 125.294 120.570 -0.085 0.000 2.362 49 I HA 0.336 4.510 4.170 0.006 0.000 0.289 49 I C -0.396 175.618 176.117 -0.171 0.000 0.994 49 I CA -0.597 60.640 61.300 -0.105 0.000 1.158 49 I CB 1.473 39.411 38.000 -0.103 0.000 1.315 49 I HN 0.586 nan 8.210 nan 0.000 0.451 50 N N 4.381 122.966 118.700 -0.191 0.000 2.437 50 N HA 0.073 4.816 4.740 0.006 0.000 0.243 50 N C 0.978 176.356 175.510 -0.219 0.000 1.041 50 N CA -0.280 52.588 53.050 -0.302 0.000 0.940 50 N CB 1.117 39.383 38.487 -0.370 0.000 1.133 50 N HN 0.703 nan 8.380 nan 0.000 0.506 51 T N 0.601 115.021 114.554 -0.224 0.000 3.163 51 T HA 0.040 4.393 4.350 0.006 0.000 0.260 51 T C 1.615 176.236 174.700 -0.131 0.000 1.156 51 T CA 0.642 62.644 62.100 -0.163 0.000 1.072 51 T CB -0.095 68.673 68.868 -0.167 0.000 0.937 51 T HN 0.374 nan 8.240 nan 0.000 0.528 52 A N 2.860 125.592 122.820 -0.146 0.000 1.902 52 A HA -0.051 4.272 4.320 0.006 0.000 0.217 52 A C 1.953 179.501 177.584 -0.061 0.000 1.181 52 A CA 1.716 53.699 52.037 -0.090 0.000 0.623 52 A CB -0.360 18.595 19.000 -0.076 0.000 0.818 52 A HN 0.764 nan 8.150 nan 0.000 0.443 53 D N -4.425 115.935 120.400 -0.067 0.000 2.530 53 D HA 0.063 4.707 4.640 0.006 0.000 0.253 53 D C 0.019 176.295 176.300 -0.040 0.000 1.338 53 D CA 0.270 54.247 54.000 -0.039 0.000 0.806 53 D CB -0.710 40.081 40.800 -0.016 0.000 1.160 53 D HN 0.247 nan 8.370 nan 0.000 0.514 54 N N 0.161 118.825 118.700 -0.061 0.000 2.878 54 N HA -0.167 4.576 4.740 0.006 0.000 0.247 54 N C -0.101 175.384 175.510 -0.041 0.000 1.021 54 N CA 1.194 54.212 53.050 -0.054 0.000 0.873 54 N CB -2.225 36.238 38.487 -0.040 0.000 1.128 54 N HN 0.605 nan 8.380 nan 0.000 0.571 55 S N -0.166 115.512 115.700 -0.037 0.000 2.593 55 S HA 0.464 4.937 4.470 0.006 0.000 0.269 55 S C 0.167 174.758 174.600 -0.015 0.000 1.334 55 S CA -0.239 57.955 58.200 -0.011 0.000 1.015 55 S CB 1.868 65.078 63.200 0.018 0.000 0.912 55 S HN 0.233 nan 8.310 nan 0.000 0.541 56 Q N 0.451 120.258 119.800 0.012 0.000 2.389 56 Q HA 0.658 5.001 4.340 0.006 0.000 0.277 56 Q C -0.895 175.133 176.000 0.048 0.000 1.082 56 Q CA -0.636 55.176 55.803 0.015 0.000 0.810 56 Q CB 2.161 30.902 28.738 0.005 0.000 1.374 56 Q HN 0.714 nan 8.270 nan 0.000 0.422 60 Y N 2.899 123.222 120.300 0.039 0.000 2.332 60 Y HA 0.436 4.988 4.550 0.003 0.000 0.325 60 Y C 0.345 176.304 175.900 0.097 0.000 1.054 60 Y CA -0.605 57.531 58.100 0.060 0.000 1.119 60 Y CB 1.342 39.836 38.460 0.056 0.000 1.168 60 Y HN 0.611 nan 8.280 nan 0.000 0.439 61 R N 2.843 123.195 120.500 -0.247 0.000 3.516 61 R HA -0.268 4.075 4.340 0.006 0.000 0.271 61 R C 0.768 177.154 176.300 0.143 0.000 1.098 61 R CA 0.766 56.845 56.100 -0.035 0.000 0.732 61 R CB -1.590 28.764 30.300 0.089 0.000 1.152 61 R HN 0.663 nan 8.270 nan 0.000 0.455 62 A N 0.075 122.943 122.820 0.080 0.000 2.167 62 A HA -0.069 4.255 4.320 0.006 0.000 0.214 62 A C 1.228 178.871 177.584 0.098 0.000 1.151 62 A CA 0.936 53.026 52.037 0.088 0.000 0.735 62 A CB 0.175 19.202 19.000 0.046 0.000 0.802 62 A HN 0.280 nan 8.150 nan 0.000 0.467 63 D N 0.274 120.724 120.400 0.083 0.000 2.368 63 D HA 0.089 4.732 4.640 0.006 0.000 0.218 63 D C -0.249 176.101 176.300 0.083 0.000 1.112 63 D CA 0.080 54.123 54.000 0.072 0.000 0.834 63 D CB 0.275 41.094 40.800 0.032 0.000 0.953 63 D HN 0.572 nan 8.370 nan 0.000 0.505 64 E N 1.142 121.426 120.200 0.139 0.000 2.283 64 E HA 0.259 4.613 4.350 0.006 0.000 0.278 64 E C 0.230 176.893 176.600 0.106 0.000 1.027 64 E CA -0.431 56.001 56.400 0.053 0.000 0.843 64 E CB 1.728 31.402 29.700 -0.044 0.000 1.062 64 E HN -0.110 nan 8.360 nan 0.000 0.401 65 R N 2.040 122.522 120.500 -0.029 0.000 2.537 65 R HA 0.243 4.587 4.340 0.006 0.000 0.280 65 R C -0.737 175.483 176.300 -0.134 0.000 1.058 65 R CA 0.401 56.514 56.100 0.021 0.000 1.057 65 R CB 0.347 30.628 30.300 -0.032 0.000 0.973 65 R HN 0.336 nan 8.270 nan 0.000 0.438 66 F N 0.093 120.056 119.950 0.021 0.000 2.588 66 F HA 0.381 4.911 4.527 0.005 0.000 0.310 66 F C 0.152 175.860 175.800 -0.154 0.000 1.082 66 F CA -1.074 56.892 58.000 -0.057 0.000 0.929 66 F CB 1.573 40.559 39.000 -0.024 0.000 1.254 66 F HN 0.501 nan 8.300 nan 0.000 0.455 67 A N 3.525 126.338 122.820 -0.012 0.000 2.524 67 A HA 0.233 4.557 4.320 0.006 0.000 0.250 67 A C 0.958 178.409 177.584 -0.222 0.000 1.078 67 A CA -0.058 51.920 52.037 -0.099 0.000 0.761 67 A CB 0.136 19.085 19.000 -0.085 0.000 1.012 67 A HN 0.982 nan 8.150 nan 0.000 0.500 68 M N 1.417 120.896 119.600 -0.202 0.000 2.254 68 M HA -0.043 4.440 4.480 0.006 0.000 0.265 68 M C 1.183 177.386 176.300 -0.161 0.000 1.066 68 M CA 0.813 55.975 55.300 -0.231 0.000 1.123 68 M CB -0.848 31.720 32.600 -0.054 0.000 1.388 68 M HN 0.901 nan 8.290 nan 0.000 0.425 69 C N -1.015 118.224 119.300 -0.101 0.000 0.168 69 C HA -0.264 4.199 4.460 0.006 0.000 0.017 69 C C 2.062 177.047 174.990 -0.008 0.000 0.171 69 C CA 0.557 59.544 59.018 -0.051 0.000 0.499 69 C CB -1.764 25.942 27.740 -0.056 0.000 3.212 69 C HN 0.553 nan 8.230 nan 0.000 1.118 70 S N 0.939 116.642 115.700 0.005 0.000 2.595 70 S HA -0.087 4.387 4.470 0.006 0.000 0.235 70 S C 1.676 176.319 174.600 0.072 0.000 0.974 70 S CA 1.522 59.743 58.200 0.036 0.000 0.942 70 S CB -0.473 62.742 63.200 0.025 0.000 0.766 70 S HN 0.992 nan 8.310 nan 0.000 0.536 71 T N 0.685 115.291 114.554 0.086 0.000 2.929 71 T HA -0.119 4.234 4.350 0.006 0.000 0.271 71 T C 1.888 176.705 174.700 0.194 0.000 1.085 71 T CA 1.392 63.583 62.100 0.153 0.000 1.125 71 T CB -0.624 68.383 68.868 0.232 0.000 0.874 71 T HN 0.482 nan 8.240 nan 0.000 0.494 72 S N 1.511 117.323 115.700 0.187 0.000 2.469 72 S HA -0.053 4.421 4.470 0.006 0.000 0.238 72 S C 1.890 176.633 174.600 0.237 0.000 0.998 72 S CA 0.607 58.976 58.200 0.281 0.000 0.957 72 S CB -0.520 62.799 63.200 0.198 0.000 0.764 72 S HN 0.639 nan 8.310 nan 0.000 0.514 73 K N 0.864 121.355 120.400 0.152 0.000 2.147 73 K HA 0.001 4.324 4.320 0.006 0.000 0.205 73 K C 1.944 178.611 176.600 0.113 0.000 1.049 73 K CA 1.231 57.584 56.287 0.110 0.000 0.936 73 K CB -0.515 32.025 32.500 0.066 0.000 0.722 73 K HN 0.287 nan 8.250 nan 0.000 0.446 74 V N 1.267 121.263 119.914 0.138 0.000 2.332 74 V HA -0.284 3.840 4.120 0.006 0.000 0.248 74 V C 2.276 178.455 176.094 0.142 0.000 1.055 74 V CA 1.744 64.129 62.300 0.142 0.000 1.038 74 V CB -0.333 31.578 31.823 0.148 0.000 0.651 74 V HN 0.333 nan 8.190 nan 0.000 0.450 75 M N 0.316 120.004 119.600 0.147 0.000 2.175 75 M HA -0.031 4.453 4.480 0.006 0.000 0.264 75 M C 2.045 178.406 176.300 0.102 0.000 1.063 75 M CA 2.013 57.374 55.300 0.101 0.000 1.119 75 M CB -0.651 31.870 32.600 -0.132 0.000 1.377 75 M HN 0.278 nan 8.290 nan 0.000 0.415 76 A N -0.451 122.436 122.820 0.111 0.000 1.873 76 A HA 0.042 4.366 4.320 0.006 0.000 0.215 76 A C 2.339 179.924 177.584 0.003 0.000 1.186 76 A CA 1.916 53.990 52.037 0.061 0.000 0.616 76 A CB -1.389 17.662 19.000 0.086 0.000 0.823 76 A HN 0.579 nan 8.150 nan 0.000 0.442 77 A N -0.108 122.732 122.820 0.034 0.000 1.902 77 A HA 0.149 4.473 4.320 0.006 0.000 0.217 77 A C 2.497 180.121 177.584 0.067 0.000 1.181 77 A CA 2.133 54.202 52.037 0.054 0.000 0.623 77 A CB -1.017 18.028 19.000 0.075 0.000 0.818 77 A HN 1.077 nan 8.150 nan 0.000 0.443 78 A N -0.237 122.612 122.820 0.048 0.000 1.933 78 A HA 0.184 4.507 4.320 0.006 0.000 0.218 78 A C 2.463 179.773 177.584 -0.456 0.000 1.175 78 A CA 1.946 53.980 52.037 -0.006 0.000 0.628 78 A CB -0.904 18.215 19.000 0.198 0.000 0.814 78 A HN 1.040 nan 8.150 nan 0.000 0.444 79 A N -0.530 121.823 122.820 -0.778 0.000 1.933 79 A HA 0.004 4.327 4.320 0.006 0.000 0.218 79 A C 2.206 179.480 177.584 -0.517 0.000 1.175 79 A CA 1.778 53.057 52.037 -1.263 0.000 0.628 79 A CB -0.826 17.734 19.000 -0.734 0.000 0.814 79 A HN 0.378 nan 8.150 nan 0.000 0.444 80 V N 0.094 119.874 119.914 -0.225 0.000 2.358 80 V HA -0.233 3.891 4.120 0.006 0.000 0.246 80 V C 2.542 178.600 176.094 -0.060 0.000 1.047 80 V CA 1.782 64.039 62.300 -0.073 0.000 1.035 80 V CB -0.783 31.027 31.823 -0.021 0.000 0.658 80 V HN 0.565 nan 8.190 nan 0.000 0.452 81 L N 0.047 121.244 121.223 -0.043 0.000 2.042 81 L HA -0.242 4.102 4.340 0.006 0.000 0.210 81 L C 2.636 179.477 176.870 -0.049 0.000 1.076 81 L CA 1.899 56.727 54.840 -0.020 0.000 0.749 81 L CB -0.633 41.431 42.059 0.009 0.000 0.893 81 L HN 0.311 nan 8.230 nan 0.000 0.432 82 K N 0.492 120.826 120.400 -0.111 0.000 2.032 82 K HA -0.218 4.105 4.320 0.006 0.000 0.209 82 K C 2.063 178.651 176.600 -0.020 0.000 1.048 82 K CA 1.659 57.922 56.287 -0.040 0.000 0.927 82 K CB -0.271 32.213 32.500 -0.026 0.000 0.712 82 K HN 0.303 nan 8.250 nan 0.000 0.441 83 Q N -0.075 119.699 119.800 -0.043 0.000 2.135 83 Q HA -0.142 4.202 4.340 0.006 0.000 0.204 83 Q C 2.005 178.014 176.000 0.014 0.000 0.981 83 Q CA 1.848 57.656 55.803 0.009 0.000 0.856 83 Q CB -0.244 28.522 28.738 0.048 0.000 0.902 83 Q HN 0.574 nan 8.270 nan 0.000 0.425 84 S N 0.438 116.137 115.700 -0.002 0.000 2.474 84 S HA -0.134 4.340 4.470 0.006 0.000 0.235 84 S C 1.407 175.998 174.600 -0.016 0.000 0.997 84 S CA 0.864 59.060 58.200 -0.007 0.000 0.949 84 S CB -0.109 63.082 63.200 -0.015 0.000 0.766 84 S HN 0.351 nan 8.310 nan 0.000 0.517 85 E N 1.508 121.702 120.200 -0.010 0.000 2.338 85 E HA -0.035 4.318 4.350 0.006 0.000 0.197 85 E C 1.496 178.091 176.600 -0.009 0.000 1.007 85 E CA 1.067 57.460 56.400 -0.011 0.000 0.849 85 E CB -0.086 29.615 29.700 0.001 0.000 0.774 85 E HN 0.832 nan 8.360 nan 0.000 0.506 86 S N -0.216 115.484 115.700 -0.000 0.000 2.650 86 S HA 0.095 4.569 4.470 0.006 0.000 0.240 86 S C -0.105 174.497 174.600 0.004 0.000 1.007 86 S CA -0.552 57.650 58.200 0.003 0.000 0.984 86 S CB 0.569 63.779 63.200 0.015 0.000 0.910 86 S HN 0.010 nan 8.310 nan 0.000 0.509 87 D N 2.097 122.494 120.400 -0.005 0.000 2.323 87 D HA 0.189 4.832 4.640 0.006 0.000 0.242 87 D C 0.677 176.948 176.300 -0.049 0.000 1.347 87 D CA -0.442 53.559 54.000 0.000 0.000 0.988 87 D CB 1.325 42.152 40.800 0.045 0.000 1.314 87 D HN 0.265 nan 8.370 nan 0.000 0.564 88 K N 1.930 122.242 120.400 -0.147 0.000 2.442 88 K HA -0.087 4.236 4.320 0.006 0.000 0.198 88 K C 0.374 176.789 176.600 -0.309 0.000 1.042 88 K CA 0.879 57.019 56.287 -0.245 0.000 0.958 88 K CB 0.001 32.312 32.500 -0.315 0.000 0.766 88 K HN 0.358 nan 8.250 nan 0.000 0.474 89 H N -0.079 118.992 119.070 0.002 0.000 2.551 89 H HA 0.084 4.644 4.556 0.006 0.000 0.271 89 H C 1.647 176.972 175.328 -0.004 0.000 0.984 89 H CA 0.029 56.077 56.048 0.000 0.000 1.164 89 H CB 0.444 30.209 29.762 0.004 0.000 1.437 89 H HN 0.136 nan 8.280 nan 0.000 0.550 90 L N 0.971 122.237 121.223 0.072 0.000 2.017 90 L HA -0.105 4.239 4.340 0.006 0.000 0.208 90 L C 2.077 178.943 176.870 -0.006 0.000 1.073 90 L CA 1.370 56.228 54.840 0.029 0.000 0.745 90 L CB -0.657 41.409 42.059 0.012 0.000 0.894 90 L HN 0.135 nan 8.230 nan 0.000 0.432 91 L N -0.361 120.864 121.223 0.004 0.000 2.191 91 L HA -0.158 4.186 4.340 0.006 0.000 0.212 91 L C 1.416 178.298 176.870 0.020 0.000 1.103 91 L CA 0.713 55.562 54.840 0.016 0.000 0.769 91 L CB -0.571 41.508 42.059 0.034 0.000 0.908 91 L HN 0.374 nan 8.230 nan 0.000 0.438 92 N N -0.212 118.505 118.700 0.029 0.000 2.322 92 N HA -0.030 4.714 4.740 0.006 0.000 0.194 92 N C 0.497 176.017 175.510 0.017 0.000 1.126 92 N CA 0.125 53.192 53.050 0.029 0.000 0.845 92 N CB 0.128 38.643 38.487 0.046 0.000 0.976 92 N HN 0.390 nan 8.380 nan 0.000 0.475 93 Q N 1.314 121.118 119.800 0.006 0.000 2.274 93 Q HA 0.059 4.403 4.340 0.006 0.000 0.280 93 Q C -0.303 175.685 176.000 -0.021 0.000 1.047 93 Q CA -0.078 55.723 55.803 -0.004 0.000 0.907 93 Q CB 0.652 29.381 28.738 -0.014 0.000 1.171 93 Q HN 0.091 nan 8.270 nan 0.000 0.381 94 R N 2.073 122.566 120.500 -0.012 0.000 2.491 94 R HA 0.270 4.614 4.340 0.006 0.000 0.283 94 R C -0.925 175.367 176.300 -0.014 0.000 1.072 94 R CA -0.245 55.845 56.100 -0.017 0.000 1.048 94 R CB 0.929 31.224 30.300 -0.009 0.000 0.983 94 R HN 0.385 nan 8.270 nan 0.000 0.450 95 V N 3.173 123.074 119.914 -0.021 0.000 2.483 95 V HA 0.146 4.269 4.120 0.006 0.000 0.297 95 V C -0.243 175.846 176.094 -0.007 0.000 1.027 95 V CA -0.853 61.441 62.300 -0.010 0.000 0.855 95 V CB 1.759 33.572 31.823 -0.017 0.000 0.995 95 V HN 0.745 nan 8.190 nan 0.000 0.424 96 E N 4.764 124.968 120.200 0.005 0.000 2.344 96 E HA 0.290 4.644 4.350 0.006 0.000 0.270 96 E C -0.831 175.777 176.600 0.013 0.000 1.021 96 E CA -0.263 56.143 56.400 0.010 0.000 0.887 96 E CB 0.931 30.638 29.700 0.012 0.000 0.997 96 E HN 0.361 nan 8.360 nan 0.000 0.429 97 I N 3.967 124.550 120.570 0.020 0.000 2.354 97 I HA 0.264 4.438 4.170 0.006 0.000 0.292 97 I C 0.176 176.308 176.117 0.024 0.000 0.989 97 I CA -0.691 60.625 61.300 0.026 0.000 1.188 97 I CB 0.820 38.849 38.000 0.048 0.000 1.342 97 I HN 0.330 nan 8.210 nan 0.000 0.457 98 K N 4.815 125.225 120.400 0.018 0.000 2.340 98 K HA 0.362 4.685 4.320 0.006 0.000 0.244 98 K C 0.705 177.310 176.600 0.008 0.000 0.973 98 K CA -0.870 55.425 56.287 0.012 0.000 0.828 98 K CB 2.439 34.945 32.500 0.010 0.000 1.226 98 K HN 0.378 nan 8.250 nan 0.000 0.437 99 K N 1.024 121.426 120.400 0.003 0.000 2.074 99 K HA -0.192 4.132 4.320 0.006 0.000 0.209 99 K C 1.551 178.150 176.600 -0.001 0.000 1.048 99 K CA 2.325 58.610 56.287 -0.002 0.000 0.926 99 K CB -0.069 32.427 32.500 -0.006 0.000 0.713 99 K HN 0.640 nan 8.250 nan 0.000 0.444 100 S N 0.389 116.090 115.700 0.002 0.000 2.469 100 S HA -0.112 4.361 4.470 0.006 0.000 0.238 100 S C 1.116 175.720 174.600 0.007 0.000 0.998 100 S CA 1.230 59.432 58.200 0.004 0.000 0.957 100 S CB -0.097 63.106 63.200 0.005 0.000 0.764 100 S HN 0.296 nan 8.310 nan 0.000 0.514 101 D N 1.304 121.710 120.400 0.009 0.000 2.347 101 D HA 0.177 4.821 4.640 0.006 0.000 0.215 101 D C 0.450 176.757 176.300 0.013 0.000 0.976 101 D CA 0.208 54.216 54.000 0.013 0.000 0.884 101 D CB -0.100 40.710 40.800 0.016 0.000 0.915 101 D HN 0.448 nan 8.370 nan 0.000 0.526 102 L N 1.457 122.683 121.223 0.005 0.000 2.416 102 L HA 0.133 4.477 4.340 0.006 0.000 0.272 102 L C 1.097 177.967 176.870 0.001 0.000 1.161 102 L CA -0.456 54.384 54.840 -0.000 0.000 0.845 102 L CB 1.079 43.130 42.059 -0.013 0.000 1.119 102 L HN -0.163 nan 8.230 nan 0.000 0.464 103 V N 0.103 120.021 119.914 0.007 0.000 6.654 103 V HA 0.501 4.625 4.120 0.006 0.000 0.271 103 V C -0.264 175.821 176.094 -0.016 0.000 1.660 103 V CA -0.798 61.510 62.300 0.013 0.000 0.586 103 V CB 0.969 32.818 31.823 0.043 0.000 1.532 103 V HN 0.846 nan 8.190 nan 0.000 0.371 104 N N -0.732 117.979 118.700 0.018 0.000 2.473 104 N HA 0.335 5.079 4.740 0.006 0.000 0.291 104 N C -1.076 174.452 175.510 0.029 0.000 1.083 104 N CA -0.398 52.593 53.050 -0.099 0.000 0.951 104 N CB 0.404 38.947 38.487 0.093 0.000 1.164 104 N HN 0.886 nan 8.380 nan 0.000 0.480 105 Y N -0.689 119.621 120.300 0.018 0.000 3.059 105 Y HA -0.210 4.344 4.550 0.007 0.000 0.171 105 Y C -0.415 175.501 175.900 0.027 0.000 1.717 105 Y CA 0.333 58.449 58.100 0.026 0.000 1.069 105 Y CB -2.288 36.190 38.460 0.030 0.000 1.470 105 Y HN 0.831 nan 8.280 nan 0.000 0.414 106 N N -0.164 118.574 118.700 0.063 0.000 2.703 106 N HA 0.223 4.966 4.740 0.006 0.000 0.283 106 N C -2.545 172.974 175.510 0.015 0.000 1.851 106 N CA -1.486 51.593 53.050 0.048 0.000 0.826 106 N CB 1.707 40.210 38.487 0.027 0.000 1.239 106 N HN 0.128 nan 8.380 nan 0.000 0.495 107 P HA -0.059 nan 4.420 nan 0.000 0.220 107 P C 1.303 178.552 177.300 -0.085 0.000 1.148 107 P CA 0.661 63.748 63.100 -0.023 0.000 0.803 107 P CB 0.491 32.198 31.700 0.013 0.000 0.782 108 I N -0.021 120.501 120.570 -0.080 0.000 2.556 108 I HA 0.032 4.206 4.170 0.006 0.000 0.251 108 I C 2.563 178.715 176.117 0.058 0.000 1.105 108 I CA 0.847 62.103 61.300 -0.074 0.000 1.436 108 I CB -2.026 35.909 38.000 -0.110 0.000 1.139 108 I HN -0.110 nan 8.210 nan 0.000 0.438 109 A N 1.644 124.495 122.820 0.051 0.000 1.972 109 A HA -0.220 4.103 4.320 0.006 0.000 0.219 109 A C 2.160 179.773 177.584 0.048 0.000 1.169 109 A CA 1.798 53.883 52.037 0.080 0.000 0.635 109 A CB -0.838 18.186 19.000 0.040 0.000 0.810 109 A HN 0.667 nan 8.150 nan 0.000 0.446 110 E N 0.358 120.555 120.200 -0.006 0.000 2.265 110 E HA -0.210 4.143 4.350 0.006 0.000 0.196 110 E C 1.505 178.054 176.600 -0.085 0.000 0.996 110 E CA 1.356 57.734 56.400 -0.038 0.000 0.832 110 E CB -0.306 29.364 29.700 -0.049 0.000 0.756 110 E HN 0.622 nan 8.360 nan 0.000 0.491 111 K N -0.176 120.133 120.400 -0.152 0.000 2.439 111 K HA -0.017 4.307 4.320 0.006 0.000 0.197 111 K C 0.947 177.238 176.600 -0.515 0.000 1.041 111 K CA 0.736 56.820 56.287 -0.338 0.000 0.970 111 K CB 0.096 32.320 32.500 -0.460 0.000 0.773 111 K HN 0.357 nan 8.250 nan 0.000 0.479 112 H N -0.404 118.643 119.070 -0.038 0.000 2.674 112 H HA 0.151 4.710 4.556 0.006 0.000 0.274 112 H C -0.146 175.168 175.328 -0.022 0.000 1.121 112 H CA -0.285 55.746 56.048 -0.029 0.000 1.132 112 H CB 0.458 30.201 29.762 -0.031 0.000 1.606 112 H HN -0.156 nan 8.280 nan 0.000 0.558 113 V N 3.065 122.997 119.914 0.030 0.000 2.694 113 V HA -0.126 3.997 4.120 0.006 0.000 0.306 113 V C 0.925 177.029 176.094 0.016 0.000 1.054 113 V CA 0.601 62.913 62.300 0.020 0.000 1.161 113 V CB 0.375 32.195 31.823 -0.004 0.000 0.916 113 V HN 0.665 nan 8.190 nan 0.000 0.490 114 N N 1.774 120.485 118.700 0.020 0.000 2.972 114 N HA -0.148 4.595 4.740 0.006 0.000 0.225 114 N C 0.426 175.951 175.510 0.025 0.000 0.883 114 N CA 1.470 54.530 53.050 0.016 0.000 1.010 114 N CB -1.183 37.309 38.487 0.007 0.000 1.052 114 N HN 0.876 nan 8.380 nan 0.000 0.598 115 G N -0.697 108.130 108.800 0.045 0.000 2.971 115 G HA2 0.709 4.672 3.960 0.006 0.000 0.235 115 G HA3 0.709 4.672 3.960 0.006 0.000 0.235 115 G C -0.191 174.737 174.900 0.045 0.000 1.351 115 G CA 0.482 45.615 45.100 0.055 0.000 1.039 115 G HN 0.307 nan 8.290 nan 0.000 0.563 116 T N -2.608 111.964 114.554 0.031 0.000 2.924 116 T HA 0.750 5.104 4.350 0.006 0.000 0.291 116 T C -0.371 174.284 174.700 -0.074 0.000 1.045 116 T CA -0.693 61.401 62.100 -0.009 0.000 1.015 116 T CB 1.874 70.735 68.868 -0.012 0.000 1.103 116 T HN 0.363 nan 8.240 nan 0.000 0.496 117 M N 2.068 121.605 119.600 -0.105 0.000 2.530 117 M HA 0.448 4.931 4.480 0.006 0.000 0.307 117 M C 0.313 176.551 176.300 -0.103 0.000 1.161 117 M CA -0.888 54.306 55.300 -0.177 0.000 0.903 117 M CB 2.778 35.246 32.600 -0.220 0.000 1.711 117 M HN 0.995 nan 8.290 nan 0.000 0.451 118 T N -1.024 113.476 114.554 -0.091 0.000 2.828 118 T HA 0.377 4.730 4.350 0.006 0.000 0.290 118 T C 1.082 175.746 174.700 -0.060 0.000 1.019 118 T CA -0.727 61.341 62.100 -0.054 0.000 1.031 118 T CB 0.737 69.591 68.868 -0.024 0.000 1.001 118 T HN 0.650 nan 8.240 nan 0.000 0.531 119 L N 1.033 122.219 121.223 -0.062 0.000 2.079 119 L HA -0.066 4.278 4.340 0.006 0.000 0.210 119 L C 3.160 180.021 176.870 -0.015 0.000 1.081 119 L CA 1.638 56.430 54.840 -0.080 0.000 0.752 119 L CB -1.009 40.958 42.059 -0.154 0.000 0.896 119 L HN 0.966 nan 8.230 nan 0.000 0.433 120 A N -0.042 122.815 122.820 0.062 0.000 1.877 120 A HA -0.239 4.084 4.320 0.006 0.000 0.216 120 A C 2.149 179.794 177.584 0.102 0.000 1.186 120 A CA 1.790 53.957 52.037 0.218 0.000 0.620 120 A CB -0.451 18.692 19.000 0.238 0.000 0.822 120 A HN 0.453 nan 8.150 nan 0.000 0.443 121 E N -0.305 119.900 120.200 0.010 0.000 2.153 121 E HA -0.128 4.226 4.350 0.006 0.000 0.194 121 E C 1.894 178.408 176.600 -0.144 0.000 0.988 121 E CA 1.041 57.403 56.400 -0.063 0.000 0.811 121 E CB -0.260 29.379 29.700 -0.102 0.000 0.746 121 E HN 0.636 nan 8.360 nan 0.000 0.466 122 L N 0.052 121.190 121.223 -0.142 0.000 2.056 122 L HA -0.073 4.270 4.340 0.006 0.000 0.207 122 L C 2.554 179.270 176.870 -0.257 0.000 1.078 122 L CA 1.112 55.860 54.840 -0.154 0.000 0.749 122 L CB -0.598 41.398 42.059 -0.106 0.000 0.901 122 L HN 0.222 nan 8.230 nan 0.000 0.433 123 G N -0.258 108.316 108.800 -0.378 0.000 2.446 123 G HA2 -0.291 3.673 3.960 0.006 0.000 0.217 123 G HA3 -0.291 3.673 3.960 0.006 0.000 0.217 123 G C 1.773 175.973 174.900 -1.168 0.000 1.168 123 G CA 0.887 45.524 45.100 -0.771 0.000 0.771 123 G HN 0.462 nan 8.290 nan 0.000 0.551 124 A N 1.129 123.242 122.820 -1.179 0.000 1.902 124 A HA 0.232 4.556 4.320 0.006 0.000 0.217 124 A C 2.830 180.202 177.584 -0.354 0.000 1.181 124 A CA 2.445 53.923 52.037 -0.933 0.000 0.623 124 A CB -0.833 17.968 19.000 -0.333 0.000 0.818 124 A HN 0.834 nan 8.150 nan 0.000 0.443 125 A N -0.242 122.460 122.820 -0.197 0.000 1.898 125 A HA 0.201 4.524 4.320 0.006 0.000 0.216 125 A C 2.520 180.102 177.584 -0.003 0.000 1.181 125 A CA 2.018 54.055 52.037 -0.001 0.000 0.620 125 A CB -1.055 17.926 19.000 -0.030 0.000 0.819 125 A HN 1.074 nan 8.150 nan 0.000 0.442 126 A N -0.290 122.465 122.820 -0.108 0.000 1.908 126 A HA -0.068 4.256 4.320 0.006 0.000 0.218 126 A C 2.176 179.724 177.584 -0.060 0.000 1.181 126 A CA 1.652 53.648 52.037 -0.068 0.000 0.627 126 A CB -0.522 18.421 19.000 -0.095 0.000 0.818 126 A HN 0.475 nan 8.150 nan 0.000 0.445 127 L N -1.643 119.494 121.223 -0.145 0.000 2.127 127 L HA -0.096 4.248 4.340 0.006 0.000 0.203 127 L C 2.699 179.529 176.870 -0.066 0.000 1.080 127 L CA 1.084 55.874 54.840 -0.084 0.000 0.768 127 L CB -0.538 41.470 42.059 -0.085 0.000 0.924 127 L HN 0.463 nan 8.230 nan 0.000 0.444 128 Q N -1.347 118.390 119.800 -0.105 0.000 2.354 128 Q HA -0.040 4.304 4.340 0.006 0.000 0.203 128 Q C 0.870 176.589 176.000 -0.468 0.000 0.933 128 Q CA 0.933 56.603 55.803 -0.223 0.000 0.901 128 Q CB 0.444 29.056 28.738 -0.210 0.000 1.007 128 Q HN 0.505 nan 8.270 nan 0.000 0.495 129 Y N -1.456 118.837 120.300 -0.012 0.000 2.527 129 Y HA 0.233 4.787 4.550 0.007 0.000 0.247 129 Y C 0.694 176.606 175.900 0.020 0.000 1.138 129 Y CA -0.251 57.856 58.100 0.011 0.000 1.228 129 Y CB 1.235 39.703 38.460 0.013 0.000 1.252 129 Y HN -0.176 nan 8.280 nan 0.000 0.531 130 S N 1.571 117.328 115.700 0.096 0.000 3.641 130 S HA -0.221 4.253 4.470 0.006 0.000 0.346 130 S C -0.160 174.500 174.600 0.099 0.000 1.074 130 S CA 0.640 58.885 58.200 0.074 0.000 1.026 130 S CB -1.238 61.995 63.200 0.054 0.000 0.908 130 S HN 0.580 nan 8.310 nan 0.000 0.479 131 D N 0.787 121.250 120.400 0.105 0.000 2.401 131 D HA 0.127 4.771 4.640 0.006 0.000 0.254 131 D C 1.273 177.615 176.300 0.070 0.000 1.192 131 D CA -0.167 53.889 54.000 0.094 0.000 0.885 131 D CB 0.397 41.239 40.800 0.070 0.000 1.147 131 D HN 0.352 nan 8.370 nan 0.000 0.478 132 N N 2.202 120.956 118.700 0.090 0.000 2.216 132 N HA -0.106 4.638 4.740 0.006 0.000 0.183 132 N C 1.513 177.056 175.510 0.055 0.000 1.017 132 N CA 0.903 54.000 53.050 0.079 0.000 0.861 132 N CB -0.052 38.501 38.487 0.109 0.000 0.986 132 N HN 0.443 nan 8.380 nan 0.000 0.428 133 T N 0.964 115.546 114.554 0.047 0.000 2.746 133 T HA -0.041 4.312 4.350 0.006 0.000 0.267 133 T C 1.957 176.670 174.700 0.022 0.000 1.039 133 T CA 1.281 63.401 62.100 0.032 0.000 1.142 133 T CB -0.270 68.614 68.868 0.027 0.000 0.866 133 T HN 0.309 nan 8.240 nan 0.000 0.444 134 A N 1.630 124.458 122.820 0.013 0.000 1.877 134 A HA -0.123 4.201 4.320 0.006 0.000 0.216 134 A C 2.254 179.835 177.584 -0.006 0.000 1.186 134 A CA 2.068 54.098 52.037 -0.011 0.000 0.620 134 A CB -0.740 18.240 19.000 -0.033 0.000 0.822 134 A HN 0.438 nan 8.150 nan 0.000 0.443 135 M N 0.760 120.366 119.600 0.010 0.000 2.082 135 M HA -0.180 4.304 4.480 0.006 0.000 0.258 135 M C 1.370 177.691 176.300 0.034 0.000 1.069 135 M CA 2.213 57.527 55.300 0.024 0.000 1.102 135 M CB -0.881 31.743 32.600 0.039 0.000 1.336 135 M HN 0.404 nan 8.290 nan 0.000 0.404 136 N N 0.168 118.890 118.700 0.036 0.000 2.166 136 N HA -0.124 4.620 4.740 0.006 0.000 0.186 136 N C 1.547 177.081 175.510 0.040 0.000 1.019 136 N CA 1.133 54.206 53.050 0.039 0.000 0.856 136 N CB -0.380 38.129 38.487 0.037 0.000 0.993 136 N HN 0.384 nan 8.380 nan 0.000 0.426 137 K N 0.963 121.382 120.400 0.032 0.000 2.097 137 K HA 0.033 4.356 4.320 0.006 0.000 0.205 137 K C 2.147 178.783 176.600 0.061 0.000 1.050 137 K CA 0.401 56.711 56.287 0.038 0.000 0.938 137 K CB -0.482 32.028 32.500 0.016 0.000 0.718 137 K HN 0.258 nan 8.250 nan 0.000 0.442 138 L N 0.484 121.732 121.223 0.042 0.000 2.017 138 L HA -0.149 4.195 4.340 0.006 0.000 0.208 138 L C 2.453 179.380 176.870 0.095 0.000 1.073 138 L CA 1.115 55.990 54.840 0.059 0.000 0.745 138 L CB -0.520 41.551 42.059 0.021 0.000 0.894 138 L HN 0.048 nan 8.230 nan 0.000 0.432 139 I N 0.041 120.654 120.570 0.072 0.000 2.163 139 I HA -0.304 3.869 4.170 0.006 0.000 0.243 139 I C 2.833 178.986 176.117 0.061 0.000 1.085 139 I CA 1.278 62.620 61.300 0.070 0.000 1.347 139 I CB -0.519 37.520 38.000 0.065 0.000 1.044 139 I HN 0.215 nan 8.210 nan 0.000 0.408 140 A N 0.152 123.009 122.820 0.061 0.000 1.902 140 A HA -0.310 4.013 4.320 0.006 0.000 0.217 140 A C 2.198 179.805 177.584 0.038 0.000 1.181 140 A CA 2.180 54.244 52.037 0.046 0.000 0.623 140 A CB -1.045 17.983 19.000 0.047 0.000 0.818 140 A HN 0.568 nan 8.150 nan 0.000 0.443 141 H N -0.045 119.030 119.070 0.008 0.000 2.352 141 H HA -0.043 4.517 4.556 0.006 0.000 0.299 141 H C 1.628 176.960 175.328 0.006 0.000 1.097 141 H CA 2.044 58.096 56.048 0.005 0.000 1.311 141 H CB -0.298 29.464 29.762 0.001 0.000 1.377 141 H HN 0.367 nan 8.280 nan 0.000 0.504 142 L N -1.161 120.019 121.223 -0.072 0.000 2.275 142 L HA 0.059 4.402 4.340 0.006 0.000 0.215 142 L C 1.778 178.596 176.870 -0.088 0.000 1.119 142 L CA 0.906 55.695 54.840 -0.085 0.000 0.790 142 L CB -0.017 42.055 42.059 0.022 0.000 0.919 142 L HN 0.719 nan 8.230 nan 0.000 0.443 143 G N -1.004 107.759 108.800 -0.061 0.000 2.143 143 G HA2 0.099 4.063 3.960 0.006 0.000 0.175 143 G HA3 0.099 4.063 3.960 0.006 0.000 0.175 143 G C 0.412 175.313 174.900 0.002 0.000 1.004 143 G CA -0.297 44.781 45.100 -0.036 0.000 0.671 143 G HN 0.824 nan 8.290 nan 0.000 0.512 144 G N -1.470 107.342 108.800 0.020 0.000 2.440 144 G HA2 0.377 4.341 3.960 0.006 0.000 0.684 144 G HA3 0.377 4.341 3.960 0.006 0.000 0.684 144 G C -1.366 173.569 174.900 0.058 0.000 1.309 144 G CA 0.150 45.271 45.100 0.036 0.000 0.931 144 G HN 0.337 nan 8.290 nan 0.000 0.612 145 P HA -0.019 nan 4.420 nan 0.000 0.216 145 P C 1.214 178.580 177.300 0.111 0.000 1.150 145 P CA 1.678 64.831 63.100 0.088 0.000 0.843 145 P CB 0.078 31.816 31.700 0.064 0.000 0.787 146 D N -0.838 119.612 120.400 0.084 0.000 2.263 146 D HA -0.126 4.518 4.640 0.006 0.000 0.208 146 D C 1.694 178.059 176.300 0.108 0.000 0.971 146 D CA 0.928 54.983 54.000 0.091 0.000 0.867 146 D CB -0.304 40.533 40.800 0.061 0.000 0.929 146 D HN 0.162 nan 8.370 nan 0.000 0.492 147 K N 0.399 120.857 120.400 0.097 0.000 2.217 147 K HA 0.009 4.332 4.320 0.006 0.000 0.202 147 K C 2.166 178.855 176.600 0.150 0.000 1.051 147 K CA 0.203 56.550 56.287 0.100 0.000 0.952 147 K CB -0.470 32.066 32.500 0.060 0.000 0.736 147 K HN 0.144 nan 8.250 nan 0.000 0.453 148 V N 1.412 121.432 119.914 0.177 0.000 2.358 148 V HA -0.189 3.935 4.120 0.006 0.000 0.246 148 V C 2.173 178.443 176.094 0.293 0.000 1.047 148 V CA 2.019 64.463 62.300 0.240 0.000 1.035 148 V CB -0.938 31.050 31.823 0.276 0.000 0.658 148 V HN 0.293 nan 8.190 nan 0.000 0.452 149 T N 0.820 115.578 114.554 0.340 0.000 2.684 149 T HA -0.204 4.149 4.350 0.006 0.000 0.267 149 T C 2.098 176.910 174.700 0.186 0.000 1.036 149 T CA 1.789 64.100 62.100 0.351 0.000 1.148 149 T CB -0.487 68.535 68.868 0.257 0.000 0.863 149 T HN 0.573 nan 8.240 nan 0.000 0.436 150 A N 1.042 123.953 122.820 0.151 0.000 1.933 150 A HA -0.040 4.283 4.320 0.006 0.000 0.218 150 A C 2.015 179.658 177.584 0.098 0.000 1.175 150 A CA 1.412 53.513 52.037 0.106 0.000 0.628 150 A CB -0.950 18.110 19.000 0.100 0.000 0.814 150 A HN 0.487 nan 8.150 nan 0.000 0.444 151 F N 1.149 121.098 119.950 -0.003 0.000 2.102 151 F HA -0.066 4.464 4.527 0.006 0.000 0.298 151 F C 2.490 178.238 175.800 -0.086 0.000 1.105 151 F CA 1.119 59.096 58.000 -0.037 0.000 1.239 151 F CB -0.647 38.329 39.000 -0.040 0.000 0.991 151 F HN 0.246 nan 8.300 nan 0.000 0.474 152 A N 0.745 123.371 122.820 -0.323 0.000 1.908 152 A HA -0.228 4.095 4.320 0.006 0.000 0.218 152 A C 2.344 179.755 177.584 -0.288 0.000 1.181 152 A CA 1.958 53.716 52.037 -0.465 0.000 0.627 152 A CB -0.813 17.873 19.000 -0.523 0.000 0.818 152 A HN 0.486 nan 8.150 nan 0.000 0.445 153 R N 0.107 120.531 120.500 -0.127 0.000 2.120 153 R HA -0.109 4.234 4.340 0.006 0.000 0.234 153 R C 2.530 178.761 176.300 -0.116 0.000 1.123 153 R CA 1.518 57.575 56.100 -0.073 0.000 0.975 153 R CB -0.387 29.910 30.300 -0.004 0.000 0.866 153 R HN 0.728 nan 8.270 nan 0.000 0.446 154 S N 0.653 116.255 115.700 -0.163 0.000 2.447 154 S HA -0.050 4.424 4.470 0.006 0.000 0.233 154 S C 1.705 176.180 174.600 -0.207 0.000 1.006 154 S CA 0.819 58.928 58.200 -0.150 0.000 0.957 154 S CB -0.144 62.993 63.200 -0.106 0.000 0.773 154 S HN 0.274 nan 8.310 nan 0.000 0.507 155 L N 0.693 121.724 121.223 -0.319 0.000 2.592 155 L HA 0.352 4.695 4.340 0.006 0.000 0.227 155 L C 1.800 178.571 176.870 -0.164 0.000 1.127 155 L CA 0.323 54.997 54.840 -0.276 0.000 0.884 155 L CB -0.621 41.198 42.059 -0.399 0.000 1.065 155 L HN 0.594 nan 8.230 nan 0.000 0.457 156 G N 0.084 108.808 108.800 -0.127 0.000 2.157 156 G HA2 -0.258 3.705 3.960 0.006 0.000 0.248 156 G HA3 -0.258 3.705 3.960 0.006 0.000 0.248 156 G C 0.021 174.886 174.900 -0.058 0.000 0.979 156 G CA 0.016 45.071 45.100 -0.076 0.000 0.650 156 G HN 0.372 nan 8.290 nan 0.000 0.529 157 D N 0.749 121.105 120.400 -0.075 0.000 2.365 157 D HA 0.354 4.998 4.640 0.006 0.000 0.237 157 D C 1.207 177.519 176.300 0.021 0.000 1.190 157 D CA -0.226 53.759 54.000 -0.024 0.000 0.867 157 D CB 0.480 41.254 40.800 -0.044 0.000 1.050 157 D HN 0.508 nan 8.370 nan 0.000 0.491 158 E N 1.533 121.753 120.200 0.033 0.000 2.489 158 E HA 0.015 4.369 4.350 0.006 0.000 0.193 158 E C 0.733 177.373 176.600 0.068 0.000 1.057 158 E CA 0.281 56.706 56.400 0.041 0.000 0.866 158 E CB 0.721 30.436 29.700 0.025 0.000 0.916 158 E HN 0.356 nan 8.360 nan 0.000 0.500 159 T N -0.023 114.592 114.554 0.102 0.000 3.019 159 T HA 0.069 4.422 4.350 0.006 0.000 0.247 159 T C 0.112 174.902 174.700 0.150 0.000 0.992 159 T CA -0.467 61.697 62.100 0.107 0.000 1.036 159 T CB 0.080 69.006 68.868 0.097 0.000 1.063 159 T HN 0.087 nan 8.240 nan 0.000 0.476 160 F N 5.363 125.338 119.950 0.042 0.000 2.629 160 F HA 0.210 4.740 4.527 0.005 0.000 0.377 160 F C 0.555 176.383 175.800 0.047 0.000 1.101 160 F CA -0.225 57.808 58.000 0.056 0.000 1.301 160 F CB 0.410 39.442 39.000 0.053 0.000 1.062 160 F HN 0.057 nan 8.300 nan 0.000 0.583 161 R N 6.053 126.278 120.500 -0.458 0.000 2.564 161 R HA 0.660 5.004 4.340 0.006 0.000 0.284 161 R C -2.379 173.600 176.300 -0.535 0.000 1.031 161 R CA -1.222 54.712 56.100 -0.276 0.000 0.904 161 R CB 1.413 31.655 30.300 -0.096 0.000 1.199 161 R HN 0.647 nan 8.270 nan 0.000 0.443 162 L N 2.519 123.604 121.223 -0.230 0.000 2.313 162 L HA 0.414 4.757 4.340 0.006 0.000 0.283 162 L C -0.294 176.568 176.870 -0.012 0.000 1.013 162 L CA 0.142 54.916 54.840 -0.110 0.000 0.816 162 L CB 1.654 43.781 42.059 0.113 0.000 1.236 162 L HN 0.821 nan 8.230 nan 0.000 0.419 163 D N 3.402 123.783 120.400 -0.032 0.000 2.469 163 D HA 0.184 4.828 4.640 0.006 0.000 0.240 163 D C 0.213 176.515 176.300 0.004 0.000 1.087 163 D CA 0.243 54.236 54.000 -0.011 0.000 0.876 163 D CB 1.054 41.837 40.800 -0.029 0.000 1.160 163 D HN 0.435 nan 8.370 nan 0.000 0.497 164 R N 0.474 120.976 120.500 0.003 0.000 2.867 164 R HA 0.386 4.730 4.340 0.006 0.000 0.268 164 R C -0.026 176.288 176.300 0.025 0.000 1.014 164 R CA -0.529 55.578 56.100 0.012 0.000 0.946 164 R CB 1.934 32.237 30.300 0.005 0.000 1.208 164 R HN -0.060 nan 8.270 nan 0.000 0.477 165 T N -1.398 113.174 114.554 0.029 0.000 2.810 165 T HA 0.605 4.958 4.350 0.006 0.000 0.277 165 T C 0.399 175.120 174.700 0.035 0.000 0.973 165 T CA -0.815 61.307 62.100 0.036 0.000 0.949 165 T CB 1.016 69.905 68.868 0.035 0.000 1.075 165 T HN 0.588 nan 8.240 nan 0.000 0.537 166 A N 1.686 124.531 122.820 0.042 0.000 2.340 166 A HA 0.577 4.901 4.320 0.006 0.000 0.268 166 A C -1.449 176.166 177.584 0.051 0.000 1.100 166 A CA -1.777 50.288 52.037 0.047 0.000 0.803 166 A CB 0.210 19.243 19.000 0.056 0.000 1.043 166 A HN 0.774 nan 8.150 nan 0.000 0.488 167 P HA 0.009 nan 4.420 nan 0.000 0.261 167 P C 1.075 178.400 177.300 0.041 0.000 1.268 167 P CA 0.917 64.053 63.100 0.061 0.000 0.833 167 P CB -0.008 31.748 31.700 0.094 0.000 1.231 168 T N -1.109 113.466 114.554 0.034 0.000 3.007 168 T HA -0.129 4.224 4.350 0.006 0.000 0.270 168 T C 1.681 176.390 174.700 0.015 0.000 1.107 168 T CA 0.836 62.951 62.100 0.025 0.000 1.118 168 T CB -1.312 67.569 68.868 0.022 0.000 0.889 168 T HN 0.070 nan 8.240 nan 0.000 0.506 169 L N -0.310 120.921 121.223 0.012 0.000 2.549 169 L HA 0.296 4.640 4.340 0.006 0.000 0.230 169 L C 1.320 178.184 176.870 -0.009 0.000 1.162 169 L CA 1.072 55.910 54.840 -0.003 0.000 0.834 169 L CB -1.096 40.963 42.059 -0.001 0.000 0.947 169 L HN 0.042 nan 8.230 nan 0.000 0.452 170 N N -0.160 118.541 118.700 0.001 0.000 2.270 170 N HA 0.007 4.751 4.740 0.006 0.000 0.198 170 N C 1.570 177.092 175.510 0.020 0.000 1.117 170 N CA 0.946 53.995 53.050 -0.002 0.000 0.845 170 N CB 0.045 38.524 38.487 -0.013 0.000 0.980 170 N HN 0.655 nan 8.380 nan 0.000 0.486 171 T N -1.545 113.026 114.554 0.029 0.000 2.833 171 T HA -0.032 4.321 4.350 0.006 0.000 0.269 171 T C 1.247 176.015 174.700 0.113 0.000 1.054 171 T CA 0.956 63.097 62.100 0.068 0.000 1.135 171 T CB -0.245 68.656 68.868 0.055 0.000 0.869 171 T HN 0.211 nan 8.240 nan 0.000 0.466 172 A N 0.763 123.604 122.820 0.034 0.000 2.745 172 A HA -0.122 4.202 4.320 0.006 0.000 0.296 172 A C 0.313 177.827 177.584 -0.116 0.000 1.500 172 A CA 0.606 52.642 52.037 -0.002 0.000 0.766 172 A CB -2.753 16.275 19.000 0.046 0.000 1.030 172 A HN 0.741 nan 8.150 nan 0.000 0.489 173 I N 0.432 120.885 120.570 -0.194 0.000 2.556 173 I HA 0.219 4.393 4.170 0.006 0.000 0.284 173 I C -1.735 174.082 176.117 -0.500 0.000 1.114 173 I CA -1.884 59.122 61.300 -0.490 0.000 1.418 173 I CB 0.594 38.464 38.000 -0.217 0.000 1.394 173 I HN 0.118 nan 8.210 nan 0.000 0.552 174 P HA 0.031 nan 4.420 nan 0.000 0.264 174 P C 0.796 177.929 177.300 -0.278 0.000 1.193 174 P CA 0.674 63.522 63.100 -0.420 0.000 0.763 174 P CB 0.594 32.056 31.700 -0.398 0.000 0.810 175 G N 2.109 110.773 108.800 -0.226 0.000 2.205 175 G HA2 -0.246 3.718 3.960 0.006 0.000 0.261 175 G HA3 -0.246 3.718 3.960 0.006 0.000 0.261 175 G C 0.220 175.037 174.900 -0.140 0.000 0.980 175 G CA 0.057 45.056 45.100 -0.168 0.000 0.632 175 G HN 0.638 nan 8.290 nan 0.000 0.533 176 D N 1.193 121.503 120.400 -0.151 0.000 2.348 176 D HA 0.383 5.027 4.640 0.006 0.000 0.253 176 D C -0.132 176.107 176.300 -0.102 0.000 1.161 176 D CA -1.505 52.427 54.000 -0.113 0.000 0.876 176 D CB 1.412 42.145 40.800 -0.113 0.000 1.160 176 D HN 0.206 nan 8.370 nan 0.000 0.459 177 P HA 0.014 nan 4.420 nan 0.000 0.240 177 P C 0.097 177.351 177.300 -0.076 0.000 1.190 177 P CA 0.069 63.125 63.100 -0.074 0.000 0.781 177 P CB 0.460 32.125 31.700 -0.057 0.000 0.931 178 R N 1.808 122.264 120.500 -0.073 0.000 2.570 178 R HA 0.036 4.379 4.340 0.006 0.000 0.277 178 R C 0.212 176.453 176.300 -0.098 0.000 1.039 178 R CA 0.187 56.242 56.100 -0.074 0.000 1.065 178 R CB -0.343 29.924 30.300 -0.055 0.000 0.964 178 R HN 0.119 nan 8.270 nan 0.000 0.428 179 D N 0.394 120.714 120.400 -0.134 0.000 2.746 179 D HA -0.150 4.494 4.640 0.006 0.000 0.236 179 D C -0.242 175.947 176.300 -0.185 0.000 1.129 179 D CA 1.674 55.568 54.000 -0.177 0.000 0.691 179 D CB -1.107 39.627 40.800 -0.110 0.000 1.077 179 D HN 0.740 nan 8.370 nan 0.000 0.432 180 T N -3.790 110.651 114.554 -0.188 0.000 2.930 180 T HA 0.760 5.114 4.350 0.006 0.000 0.290 180 T C 0.052 174.694 174.700 -0.097 0.000 1.052 180 T CA -0.432 61.602 62.100 -0.110 0.000 1.017 180 T CB 3.574 72.407 68.868 -0.059 0.000 1.137 180 T HN 0.055 nan 8.240 nan 0.000 0.511 181 T N -0.095 114.498 114.554 0.066 0.000 2.645 181 T HA 0.708 5.062 4.350 0.006 0.000 0.300 181 T C -0.991 173.872 174.700 0.273 0.000 1.210 181 T CA -0.181 62.015 62.100 0.160 0.000 1.034 181 T CB 1.298 70.306 68.868 0.234 0.000 1.537 181 T HN 1.232 nan 8.240 nan 0.000 0.492 182 T N 0.096 114.797 114.554 0.244 0.000 2.945 182 T HA 0.594 4.948 4.350 0.006 0.000 0.286 182 T C -2.162 172.636 174.700 0.162 0.000 1.025 182 T CA -1.756 60.502 62.100 0.262 0.000 1.039 182 T CB 1.363 70.331 68.868 0.166 0.000 1.068 182 T HN 0.263 nan 8.240 nan 0.000 0.497 183 P HA -0.058 nan 4.420 nan 0.000 0.215 183 P C 1.664 178.900 177.300 -0.106 0.000 1.153 183 P CA 0.345 63.327 63.100 -0.196 0.000 0.853 183 P CB -0.003 31.574 31.700 -0.204 0.000 0.788 184 L N -0.309 120.903 121.223 -0.019 0.000 2.056 184 L HA -0.058 4.286 4.340 0.006 0.000 0.207 184 L C 2.230 179.096 176.870 -0.006 0.000 1.078 184 L CA 2.033 56.864 54.840 -0.015 0.000 0.749 184 L CB -1.599 40.464 42.059 0.007 0.000 0.901 184 L HN -0.125 nan 8.230 nan 0.000 0.433 185 A N -0.862 121.976 122.820 0.029 0.000 1.908 185 A HA -0.267 4.057 4.320 0.006 0.000 0.218 185 A C 2.320 179.928 177.584 0.040 0.000 1.181 185 A CA 2.279 54.342 52.037 0.044 0.000 0.627 185 A CB -0.693 18.359 19.000 0.087 0.000 0.818 185 A HN 0.529 nan 8.150 nan 0.000 0.445 186 M N -0.069 119.557 119.600 0.043 0.000 2.175 186 M HA 0.067 4.551 4.480 0.006 0.000 0.264 186 M C 2.134 178.419 176.300 -0.025 0.000 1.063 186 M CA 1.444 56.768 55.300 0.040 0.000 1.119 186 M CB -0.610 32.017 32.600 0.045 0.000 1.377 186 M HN 0.381 nan 8.290 nan 0.000 0.415 187 A N -0.518 122.260 122.820 -0.068 0.000 1.877 187 A HA -0.225 4.099 4.320 0.006 0.000 0.216 187 A C 2.052 179.601 177.584 -0.059 0.000 1.186 187 A CA 1.861 53.852 52.037 -0.078 0.000 0.620 187 A CB -0.778 18.168 19.000 -0.091 0.000 0.822 187 A HN 0.663 nan 8.150 nan 0.000 0.443 188 Q N -0.926 118.847 119.800 -0.044 0.000 2.061 188 Q HA -0.140 4.204 4.340 0.006 0.000 0.204 188 Q C 2.192 178.166 176.000 -0.044 0.000 0.984 188 Q CA 2.067 57.844 55.803 -0.043 0.000 0.846 188 Q CB -0.439 28.280 28.738 -0.031 0.000 0.902 188 Q HN 0.662 nan 8.270 nan 0.000 0.421 189 T N 1.254 115.786 114.554 -0.035 0.000 2.821 189 T HA -0.103 4.251 4.350 0.006 0.000 0.267 189 T C 1.723 176.403 174.700 -0.033 0.000 1.046 189 T CA 0.743 62.815 62.100 -0.047 0.000 1.139 189 T CB -0.193 68.642 68.868 -0.056 0.000 0.871 189 T HN 0.096 nan 8.240 nan 0.000 0.454 190 L N 1.565 122.775 121.223 -0.020 0.000 2.083 190 L HA 0.009 4.353 4.340 0.006 0.000 0.209 190 L C 2.347 179.197 176.870 -0.035 0.000 1.083 190 L CA 1.761 56.593 54.840 -0.012 0.000 0.752 190 L CB -0.517 41.533 42.059 -0.014 0.000 0.899 190 L HN -0.018 nan 8.230 nan 0.000 0.433 191 K N -0.169 120.195 120.400 -0.060 0.000 2.009 191 K HA -0.206 4.118 4.320 0.006 0.000 0.210 191 K C 1.920 178.489 176.600 -0.051 0.000 1.049 191 K CA 1.736 57.977 56.287 -0.076 0.000 0.929 191 K CB -0.395 32.053 32.500 -0.087 0.000 0.714 191 K HN 0.427 nan 8.250 nan 0.000 0.440 192 N N 1.223 119.896 118.700 -0.044 0.000 2.104 192 N HA -0.154 4.589 4.740 0.006 0.000 0.190 192 N C 2.045 177.547 175.510 -0.014 0.000 1.024 192 N CA 1.042 54.070 53.050 -0.036 0.000 0.853 192 N CB -0.309 38.147 38.487 -0.051 0.000 1.008 192 N HN 0.210 nan 8.380 nan 0.000 0.424 193 L N 0.348 121.572 121.223 0.000 0.000 2.056 193 L HA -0.132 4.212 4.340 0.006 0.000 0.207 193 L C 2.365 179.263 176.870 0.048 0.000 1.078 193 L CA 1.607 56.471 54.840 0.040 0.000 0.749 193 L CB -0.568 41.531 42.059 0.066 0.000 0.901 193 L HN 0.349 nan 8.230 nan 0.000 0.433 194 T N -4.096 110.479 114.554 0.036 0.000 3.040 194 T HA 0.124 4.477 4.350 0.006 0.000 0.252 194 T C 1.470 176.208 174.700 0.065 0.000 1.064 194 T CA 0.244 62.383 62.100 0.064 0.000 1.110 194 T CB 0.165 69.072 68.868 0.064 0.000 0.921 194 T HN 0.198 nan 8.240 nan 0.000 0.480 195 L N -0.202 121.029 121.223 0.014 0.000 2.993 195 L HA 0.545 4.888 4.340 0.006 0.000 0.264 195 L C 1.387 178.254 176.870 -0.004 0.000 1.154 195 L CA -0.179 54.665 54.840 0.006 0.000 0.972 195 L CB 0.714 42.738 42.059 -0.057 0.000 1.373 195 L HN 0.443 nan 8.230 nan 0.000 0.564 196 G N -0.476 108.319 108.800 -0.008 0.000 3.252 196 G HA2 0.241 4.205 3.960 0.006 0.000 0.181 196 G HA3 0.241 4.205 3.960 0.006 0.000 0.181 196 G C 0.177 175.073 174.900 -0.007 0.000 1.187 196 G CA -0.312 44.779 45.100 -0.014 0.000 0.886 196 G HN -0.125 nan 8.290 nan 0.000 0.615 197 K N 0.057 120.448 120.400 -0.014 0.000 2.439 197 K HA 0.136 4.460 4.320 0.006 0.000 0.197 197 K C 2.359 178.956 176.600 -0.005 0.000 1.041 197 K CA 0.781 57.061 56.287 -0.012 0.000 0.970 197 K CB 0.133 32.620 32.500 -0.021 0.000 0.773 197 K HN 0.311 nan 8.250 nan 0.000 0.479 198 A N 1.286 124.105 122.820 -0.002 0.000 1.898 198 A HA 0.001 4.324 4.320 0.006 0.000 0.216 198 A C 1.023 178.642 177.584 0.059 0.000 1.181 198 A CA 0.927 52.970 52.037 0.010 0.000 0.620 198 A CB -0.080 18.924 19.000 0.007 0.000 0.819 198 A HN 0.125 nan 8.150 nan 0.000 0.442 199 L N -1.497 119.761 121.223 0.058 0.000 2.333 199 L HA 0.645 4.989 4.340 0.006 0.000 0.269 199 L C 0.544 177.431 176.870 0.028 0.000 1.010 199 L CA -1.002 53.875 54.840 0.062 0.000 0.818 199 L CB 1.738 43.834 42.059 0.062 0.000 1.306 199 L HN 0.244 nan 8.230 nan 0.000 0.430 200 A N 0.940 123.771 122.820 0.018 0.000 2.492 200 A HA 0.062 4.386 4.320 0.006 0.000 0.236 200 A C 1.126 178.703 177.584 -0.012 0.000 1.078 200 A CA -0.079 51.958 52.037 0.000 0.000 0.773 200 A CB 0.186 19.182 19.000 -0.007 0.000 1.023 200 A HN 0.865 nan 8.150 nan 0.000 0.504 201 E N 0.844 121.033 120.200 -0.018 0.000 2.038 201 E HA -0.153 4.200 4.350 0.006 0.000 0.195 201 E C 2.080 178.654 176.600 -0.044 0.000 1.000 201 E CA 2.154 58.539 56.400 -0.025 0.000 0.803 201 E CB -0.845 28.840 29.700 -0.025 0.000 0.750 201 E HN 0.807 nan 8.360 nan 0.000 0.448 202 T N 1.729 116.251 114.554 -0.052 0.000 2.788 202 T HA -0.158 4.196 4.350 0.006 0.000 0.268 202 T C 1.941 176.577 174.700 -0.106 0.000 1.044 202 T CA 1.463 63.516 62.100 -0.077 0.000 1.139 202 T CB -0.129 68.695 68.868 -0.074 0.000 0.867 202 T HN 0.084 nan 8.240 nan 0.000 0.454 203 Q N 0.725 120.474 119.800 -0.085 0.000 2.050 203 Q HA 0.023 4.367 4.340 0.006 0.000 0.202 203 Q C 2.377 178.319 176.000 -0.095 0.000 0.980 203 Q CA 1.267 57.012 55.803 -0.097 0.000 0.840 203 Q CB -0.265 28.446 28.738 -0.045 0.000 0.898 203 Q HN 0.398 nan 8.270 nan 0.000 0.424 204 R N 0.065 120.537 120.500 -0.048 0.000 2.083 204 R HA -0.155 4.189 4.340 0.006 0.000 0.237 204 R C 2.047 178.317 176.300 -0.049 0.000 1.137 204 R CA 1.474 57.561 56.100 -0.021 0.000 0.951 204 R CB -0.373 29.928 30.300 0.003 0.000 0.851 204 R HN 0.298 nan 8.270 nan 0.000 0.434 205 A N 0.500 123.274 122.820 -0.077 0.000 1.933 205 A HA -0.242 4.082 4.320 0.006 0.000 0.218 205 A C 2.063 179.535 177.584 -0.186 0.000 1.175 205 A CA 1.643 53.619 52.037 -0.102 0.000 0.628 205 A CB -0.565 18.375 19.000 -0.101 0.000 0.814 205 A HN 0.479 nan 8.150 nan 0.000 0.444 206 Q N -0.557 119.073 119.800 -0.283 0.000 2.084 206 Q HA -0.130 4.214 4.340 0.006 0.000 0.202 206 Q C 1.850 177.470 176.000 -0.632 0.000 0.978 206 Q CA 1.765 57.233 55.803 -0.558 0.000 0.844 206 Q CB -0.537 27.788 28.738 -0.687 0.000 0.898 206 Q HN 0.503 nan 8.270 nan 0.000 0.426 207 L N -0.552 120.483 121.223 -0.314 0.000 2.012 207 L HA -0.120 4.224 4.340 0.006 0.000 0.210 207 L C 2.123 179.033 176.870 0.068 0.000 1.073 207 L CA 1.605 56.430 54.840 -0.025 0.000 0.748 207 L CB -0.800 41.305 42.059 0.077 0.000 0.891 207 L HN 0.171 nan 8.230 nan 0.000 0.431 208 V N -0.667 119.265 119.914 0.030 0.000 2.343 208 V HA -0.319 3.804 4.120 0.006 0.000 0.247 208 V C 2.489 178.610 176.094 0.045 0.000 1.051 208 V CA 2.229 64.588 62.300 0.099 0.000 1.036 208 V CB -1.043 30.844 31.823 0.107 0.000 0.654 208 V HN 0.563 nan 8.190 nan 0.000 0.451 209 T N -1.194 113.322 114.554 -0.063 0.000 2.684 209 T HA -0.237 4.117 4.350 0.006 0.000 0.267 209 T C 1.567 176.328 174.700 0.102 0.000 1.036 209 T CA 1.854 63.920 62.100 -0.057 0.000 1.148 209 T CB -0.345 68.424 68.868 -0.163 0.000 0.863 209 T HN 0.506 nan 8.240 nan 0.000 0.436 210 W N 1.338 122.652 121.300 0.023 0.000 2.333 210 W HA 0.054 4.717 4.660 0.005 0.000 0.316 210 W C 2.185 178.723 176.519 0.032 0.000 1.215 210 W CA 0.293 57.655 57.345 0.028 0.000 1.278 210 W CB -1.441 28.039 29.460 0.033 0.000 1.154 210 W HN 0.282 nan 8.180 nan 0.000 0.486 211 L N 0.166 121.564 121.223 0.293 0.000 2.046 211 L HA -0.222 4.121 4.340 0.006 0.000 0.208 211 L C 2.408 179.376 176.870 0.162 0.000 1.077 211 L CA 1.460 56.423 54.840 0.205 0.000 0.747 211 L CB -0.858 41.328 42.059 0.212 0.000 0.896 211 L HN -0.077 nan 8.230 nan 0.000 0.432 212 K N -0.109 120.379 120.400 0.147 0.000 2.147 212 K HA -0.096 4.228 4.320 0.006 0.000 0.205 212 K C 1.783 178.426 176.600 0.072 0.000 1.049 212 K CA 1.183 57.528 56.287 0.098 0.000 0.936 212 K CB -0.323 32.184 32.500 0.012 0.000 0.722 212 K HN 0.386 nan 8.250 nan 0.000 0.446 213 G N 1.103 109.953 108.800 0.083 0.000 3.181 213 G HA2 -0.103 3.860 3.960 0.006 0.000 0.219 213 G HA3 -0.103 3.860 3.960 0.006 0.000 0.219 213 G C 0.100 174.997 174.900 -0.006 0.000 1.182 213 G CA -0.408 44.724 45.100 0.054 0.000 0.791 213 G HN 0.161 nan 8.290 nan 0.000 0.537 214 N N 0.893 119.594 118.700 0.002 0.000 2.412 214 N HA 0.044 4.788 4.740 0.006 0.000 0.254 214 N C 1.668 177.111 175.510 -0.112 0.000 1.232 214 N CA 0.966 53.977 53.050 -0.066 0.000 0.880 214 N CB 1.104 39.587 38.487 -0.006 0.000 1.076 214 N HN 0.049 nan 8.380 nan 0.000 0.458 215 T N -1.879 112.536 114.554 -0.232 0.000 3.022 215 T HA -0.004 4.350 4.350 0.006 0.000 0.250 215 T C 1.284 175.923 174.700 -0.103 0.000 1.060 215 T CA 0.756 62.737 62.100 -0.198 0.000 1.013 215 T CB -0.461 68.190 68.868 -0.361 0.000 0.982 215 T HN 0.551 nan 8.240 nan 0.000 0.508 216 T N -1.998 112.506 114.554 -0.083 0.000 3.086 216 T HA 0.373 4.726 4.350 0.006 0.000 0.250 216 T C 1.690 176.388 174.700 -0.002 0.000 1.074 216 T CA 0.327 62.410 62.100 -0.028 0.000 0.988 216 T CB -0.013 68.844 68.868 -0.018 0.000 0.988 216 T HN 0.376 nan 8.240 nan 0.000 0.530 217 G N 0.338 109.139 108.800 0.001 0.000 3.393 217 G HA2 0.265 4.229 3.960 0.006 0.000 0.255 217 G HA3 0.265 4.229 3.960 0.006 0.000 0.255 217 G C 1.225 176.138 174.900 0.021 0.000 1.097 217 G CA 0.017 45.128 45.100 0.019 0.000 0.780 217 G HN 0.435 nan 8.290 nan 0.000 0.540 218 S N 1.044 116.753 115.700 0.015 0.000 2.383 218 S HA -0.103 4.370 4.470 0.006 0.000 0.229 218 S C 2.464 177.072 174.600 0.013 0.000 1.030 218 S CA 1.316 59.526 58.200 0.017 0.000 1.002 218 S CB -0.027 63.182 63.200 0.014 0.000 0.829 218 S HN 0.536 nan 8.310 nan 0.000 0.467 219 A N 0.364 123.191 122.820 0.011 0.000 2.275 219 A HA 0.403 4.726 4.320 0.006 0.000 0.212 219 A C 1.529 179.114 177.584 0.002 0.000 1.201 219 A CA 0.014 52.054 52.037 0.004 0.000 0.843 219 A CB 0.031 19.033 19.000 0.003 0.000 0.873 219 A HN 0.351 nan 8.150 nan 0.000 0.492 220 S N -0.681 115.026 115.700 0.011 0.000 3.997 220 S HA 0.329 4.803 4.470 0.006 0.000 0.204 220 S C 1.493 176.102 174.600 0.014 0.000 1.001 220 S CA -0.075 58.132 58.200 0.013 0.000 1.662 220 S CB -0.410 62.806 63.200 0.027 0.000 0.765 220 S HN 0.304 nan 8.310 nan 0.000 0.681 221 I N 1.725 122.312 120.570 0.028 0.000 2.194 221 I HA -0.267 3.907 4.170 0.006 0.000 0.246 221 I C 2.662 178.804 176.117 0.042 0.000 1.093 221 I CA 1.453 62.774 61.300 0.035 0.000 1.355 221 I CB -0.373 37.656 38.000 0.048 0.000 1.046 221 I HN 0.360 nan 8.210 nan 0.000 0.413 222 R N 0.530 121.060 120.500 0.050 0.000 2.117 222 R HA -0.194 4.150 4.340 0.006 0.000 0.243 222 R C 2.285 178.599 176.300 0.022 0.000 1.143 222 R CA 1.578 57.712 56.100 0.055 0.000 0.968 222 R CB -0.491 29.843 30.300 0.056 0.000 0.863 222 R HN 0.416 nan 8.270 nan 0.000 0.444 223 A N 0.123 122.947 122.820 0.007 0.000 2.168 223 A HA 0.012 4.335 4.320 0.006 0.000 0.215 223 A C 1.965 179.531 177.584 -0.030 0.000 1.152 223 A CA 1.304 53.333 52.037 -0.012 0.000 0.716 223 A CB -0.249 18.743 19.000 -0.013 0.000 0.794 223 A HN 0.447 nan 8.150 nan 0.000 0.465 224 G N -1.023 107.762 108.800 -0.026 0.000 3.088 224 G HA2 0.431 4.395 3.960 0.006 0.000 0.217 224 G HA3 0.431 4.395 3.960 0.006 0.000 0.217 224 G C 0.307 175.163 174.900 -0.072 0.000 1.159 224 G CA -0.155 44.919 45.100 -0.042 0.000 0.760 224 G HN 0.348 nan 8.290 nan 0.000 0.550 225 L N 0.103 121.272 121.223 -0.089 0.000 2.322 225 L HA 0.432 4.775 4.340 0.006 0.000 0.269 225 L C -2.257 174.417 176.870 -0.326 0.000 1.012 225 L CA -2.344 52.370 54.840 -0.210 0.000 0.815 225 L CB 1.855 43.896 42.059 -0.030 0.000 1.295 225 L HN -0.200 nan 8.230 nan 0.000 0.438 226 P HA 0.018 nan 4.420 nan 0.000 0.264 226 P C -0.114 177.007 177.300 -0.298 0.000 1.183 226 P CA 0.148 62.901 63.100 -0.578 0.000 0.763 226 P CB 0.502 31.558 31.700 -1.073 0.000 0.807 227 K N 1.090 121.403 120.400 -0.144 0.000 2.211 227 K HA -0.089 4.235 4.320 0.006 0.000 0.203 227 K C 1.591 178.208 176.600 0.029 0.000 1.050 227 K CA 1.673 57.937 56.287 -0.039 0.000 0.945 227 K CB -0.122 32.362 32.500 -0.027 0.000 0.732 227 K HN 0.525 nan 8.250 nan 0.000 0.451 228 S N -0.672 115.057 115.700 0.049 0.000 2.548 228 S HA 0.028 4.502 4.470 0.006 0.000 0.215 228 S C 0.081 174.850 174.600 0.282 0.000 0.976 228 S CA -0.626 57.654 58.200 0.133 0.000 0.908 228 S CB -0.113 63.159 63.200 0.119 0.000 0.781 228 S HN 0.149 nan 8.310 nan 0.000 0.519 229 W N 2.443 123.784 121.300 0.067 0.000 2.181 229 W HA 0.407 5.069 4.660 0.003 0.000 0.335 229 W C 0.104 176.691 176.519 0.113 0.000 1.310 229 W CA -1.714 55.691 57.345 0.099 0.000 1.226 229 W CB 0.144 29.666 29.460 0.104 0.000 1.155 229 W HN -0.123 nan 8.180 nan 0.000 0.565 230 V N 4.743 124.849 119.914 0.320 0.000 2.583 230 V HA 0.366 4.489 4.120 0.006 0.000 0.287 230 V C 0.086 176.422 176.094 0.404 0.000 1.051 230 V CA -0.602 61.843 62.300 0.242 0.000 1.010 230 V CB 0.906 32.767 31.823 0.063 0.000 0.988 230 V HN 0.242 nan 8.190 nan 0.000 0.478 231 V N 3.270 123.384 119.914 0.334 0.000 2.808 231 V HA 0.793 4.917 4.120 0.006 0.000 0.308 231 V C 0.288 176.578 176.094 0.327 0.000 1.099 231 V CA -0.421 62.096 62.300 0.361 0.000 0.920 231 V CB 2.150 34.119 31.823 0.244 0.000 1.014 231 V HN 0.965 nan 8.190 nan 0.000 0.425 232 G N 2.472 111.510 108.800 0.396 0.000 2.461 232 G HA2 0.783 4.747 3.960 0.006 0.000 0.323 232 G HA3 0.783 4.747 3.960 0.006 0.000 0.323 232 G C -1.493 173.514 174.900 0.177 0.000 1.229 232 G CA -0.280 44.988 45.100 0.279 0.000 0.941 232 G HN 0.791 nan 8.290 nan 0.000 0.477 233 D N 0.053 120.533 120.400 0.133 0.000 2.599 233 D HA 0.536 5.180 4.640 0.006 0.000 0.252 233 D C -1.399 174.955 176.300 0.090 0.000 1.232 233 D CA -0.858 53.202 54.000 0.100 0.000 0.819 233 D CB 2.580 43.430 40.800 0.084 0.000 1.401 233 D HN 0.318 nan 8.370 nan 0.000 0.429 234 K N 0.548 121.000 120.400 0.087 0.000 2.541 234 K HA 0.417 4.741 4.320 0.006 0.000 0.250 234 K C -0.685 175.966 176.600 0.085 0.000 0.950 234 K CA -0.337 55.998 56.287 0.081 0.000 0.805 234 K CB 1.541 34.099 32.500 0.097 0.000 1.166 234 K HN 0.590 nan 8.250 nan 0.000 0.430 235 T N -0.082 114.511 114.554 0.064 0.000 2.847 235 T HA 0.826 5.180 4.350 0.006 0.000 0.279 235 T C 0.329 175.065 174.700 0.059 0.000 0.984 235 T CA -0.538 61.600 62.100 0.063 0.000 0.988 235 T CB 1.468 70.359 68.868 0.039 0.000 1.040 235 T HN 0.625 nan 8.240 nan 0.000 0.528 236 G N -0.264 108.565 108.800 0.049 0.000 2.755 236 G HA2 0.551 4.514 3.960 0.006 0.000 0.297 236 G HA3 0.551 4.514 3.960 0.006 0.000 0.297 236 G C -1.345 173.555 174.900 0.000 0.000 1.441 236 G CA -0.769 44.341 45.100 0.017 0.000 0.964 236 G HN 0.818 nan 8.290 nan 0.000 0.540 237 S N -1.176 114.510 115.700 -0.024 0.000 2.627 237 S HA 0.976 5.450 4.470 0.006 0.000 0.283 237 S C 0.068 174.643 174.600 -0.042 0.000 1.127 237 S CA -0.124 58.063 58.200 -0.023 0.000 0.863 237 S CB 2.201 65.387 63.200 -0.023 0.000 1.121 237 S HN 1.649 nan 8.310 nan 0.000 0.479 241 Y N 0.601 120.883 120.300 -0.030 0.000 4.079 241 Y HA -0.112 4.442 4.550 0.006 0.000 0.223 241 Y C 1.295 177.168 175.900 -0.044 0.000 1.155 241 Y CA 1.404 59.478 58.100 -0.043 0.000 1.805 241 Y CB -1.789 36.635 38.460 -0.060 0.000 1.571 241 Y HN 0.825 nan 8.280 nan 0.000 0.654 242 G N -0.078 108.740 108.800 0.030 0.000 2.321 242 G HA2 -0.325 3.638 3.960 0.006 0.000 0.287 242 G HA3 -0.325 3.638 3.960 0.006 0.000 0.287 242 G C 0.193 175.146 174.900 0.088 0.000 1.018 242 G CA 0.559 45.694 45.100 0.058 0.000 0.855 242 G HN 0.558 nan 8.290 nan 0.000 0.507 243 T N 1.309 115.906 114.554 0.073 0.000 2.779 243 T HA 0.506 4.860 4.350 0.006 0.000 0.296 243 T C 0.376 175.127 174.700 0.084 0.000 0.938 243 T CA 0.852 62.992 62.100 0.065 0.000 1.119 243 T CB 1.059 69.949 68.868 0.038 0.000 0.891 243 T HN 0.316 nan 8.240 nan 0.000 0.526 244 T N 5.246 119.891 114.554 0.152 0.000 2.965 244 T HA 0.460 4.813 4.350 0.006 0.000 0.306 244 T C -0.540 174.256 174.700 0.161 0.000 0.991 244 T CA -0.961 61.233 62.100 0.157 0.000 1.001 244 T CB 0.792 69.792 68.868 0.221 0.000 0.984 244 T HN 0.404 nan 8.240 nan 0.000 0.446 245 N N 1.938 120.703 118.700 0.108 0.000 2.321 245 N HA 0.752 5.495 4.740 0.006 0.000 0.290 245 N C -1.558 174.054 175.510 0.170 0.000 1.212 245 N CA -0.664 52.490 53.050 0.174 0.000 0.767 245 N CB 2.378 40.895 38.487 0.049 0.000 1.494 245 N HN 0.606 nan 8.380 nan 0.000 0.479 246 D N 0.234 120.762 120.400 0.214 0.000 2.803 246 D HA 0.454 5.098 4.640 0.006 0.000 0.218 246 D C -1.260 175.104 176.300 0.107 0.000 1.245 246 D CA -0.485 53.596 54.000 0.135 0.000 0.821 246 D CB 1.455 42.304 40.800 0.082 0.000 1.626 246 D HN 0.485 nan 8.370 nan 0.000 0.487 247 I N -0.195 120.429 120.570 0.090 0.000 2.498 247 I HA 0.980 5.154 4.170 0.006 0.000 0.290 247 I C -1.222 174.916 176.117 0.036 0.000 1.032 247 I CA -0.790 60.530 61.300 0.034 0.000 1.073 247 I CB 1.952 39.982 38.000 0.051 0.000 1.251 247 I HN 0.417 nan 8.210 nan 0.000 0.426 248 A N 5.002 127.823 122.820 0.002 0.000 2.539 248 A HA 0.765 5.088 4.320 0.006 0.000 0.296 248 A C -1.595 175.952 177.584 -0.062 0.000 1.073 248 A CA -0.710 51.332 52.037 0.009 0.000 0.700 248 A CB 2.131 21.151 19.000 0.033 0.000 1.296 248 A HN 0.855 nan 8.150 nan 0.000 0.405 249 V N 2.766 122.626 119.914 -0.090 0.000 2.459 249 V HA 0.765 4.888 4.120 0.006 0.000 0.295 249 V C -1.074 174.802 176.094 -0.364 0.000 1.029 249 V CA -0.586 61.511 62.300 -0.338 0.000 0.874 249 V CB 1.020 32.574 31.823 -0.449 0.000 0.985 249 V HN 0.673 nan 8.190 nan 0.000 0.438 250 I N 6.681 126.965 120.570 -0.476 0.000 2.466 250 I HA 0.440 4.613 4.170 0.006 0.000 0.289 250 I C -0.911 174.969 176.117 -0.396 0.000 1.026 250 I CA -0.380 60.799 61.300 -0.201 0.000 1.078 250 I CB 2.052 40.015 38.000 -0.062 0.000 1.249 250 I HN 0.547 nan 8.210 nan 0.000 0.429 251 W N 7.199 128.393 121.300 -0.177 0.000 2.322 251 W HA 0.344 5.009 4.660 0.007 0.000 0.321 251 W C -2.531 173.716 176.519 -0.454 0.000 0.991 251 W CA -1.572 55.625 57.345 -0.247 0.000 1.448 251 W CB 1.321 30.701 29.460 -0.132 0.000 1.239 251 W HN 0.163 nan 8.180 nan 0.000 0.399 255 N N -0.636 118.068 118.700 0.008 0.000 2.240 255 N HA 0.289 5.033 4.740 0.006 0.000 0.240 255 N C -0.990 174.262 175.510 -0.429 0.000 1.277 255 N CA -0.127 52.835 53.050 -0.146 0.000 0.873 255 N CB 0.917 39.318 38.487 -0.142 0.000 1.222 255 N HN 0.043 nan 8.380 nan 0.000 0.507 256 H N -0.437 118.582 119.070 -0.085 0.000 3.008 256 H HA 0.646 5.206 4.556 0.007 0.000 0.354 256 H C -0.667 174.567 175.328 -0.157 0.000 1.252 256 H CA -0.923 55.057 56.048 -0.113 0.000 1.117 256 H CB 1.270 30.957 29.762 -0.125 0.000 1.857 256 H HN 0.060 nan 8.280 nan 0.000 0.547 257 A N 1.866 124.668 122.820 -0.030 0.000 2.406 257 A HA 0.346 4.670 4.320 0.006 0.000 0.243 257 A C -2.259 175.192 177.584 -0.222 0.000 1.082 257 A CA -1.005 50.967 52.037 -0.108 0.000 0.786 257 A CB -0.465 18.471 19.000 -0.108 0.000 1.029 257 A HN 0.461 nan 8.150 nan 0.000 0.495 258 P HA 0.296 nan 4.420 nan 0.000 0.269 258 P C -0.932 176.115 177.300 -0.421 0.000 1.215 258 P CA 0.238 63.059 63.100 -0.465 0.000 0.780 258 P CB 0.344 31.658 31.700 -0.644 0.000 0.898 259 L N 1.200 122.156 121.223 -0.446 0.000 2.334 259 L HA 0.574 4.918 4.340 0.006 0.000 0.276 259 L C -0.470 176.212 176.870 -0.312 0.000 1.014 259 L CA -1.118 53.511 54.840 -0.352 0.000 0.815 259 L CB 1.897 43.780 42.059 -0.294 0.000 1.268 259 L HN 0.022 nan 8.230 nan 0.000 0.428 260 V N 3.595 123.369 119.914 -0.234 0.000 2.448 260 V HA 0.500 4.623 4.120 0.006 0.000 0.295 260 V C -0.648 175.371 176.094 -0.125 0.000 1.025 260 V CA -0.512 61.675 62.300 -0.188 0.000 0.859 260 V CB 2.062 33.782 31.823 -0.171 0.000 0.988 260 V HN 0.448 nan 8.190 nan 0.000 0.431 261 L N 6.348 127.512 121.223 -0.098 0.000 2.409 261 L HA 0.760 5.103 4.340 0.006 0.000 0.272 261 L C -0.865 175.950 176.870 -0.092 0.000 0.980 261 L CA -0.169 54.628 54.840 -0.071 0.000 0.826 261 L CB 2.113 44.157 42.059 -0.025 0.000 1.268 261 L HN 0.417 nan 8.230 nan 0.000 0.407 262 V N 3.313 123.141 119.914 -0.143 0.000 2.448 262 V HA 0.678 4.802 4.120 0.006 0.000 0.295 262 V C -0.189 175.758 176.094 -0.246 0.000 1.025 262 V CA -0.255 61.889 62.300 -0.259 0.000 0.859 262 V CB 1.920 33.484 31.823 -0.432 0.000 0.988 262 V HN 0.863 nan 8.190 nan 0.000 0.431 263 T N 2.067 116.516 114.554 -0.176 0.000 2.864 263 T HA 0.641 4.994 4.350 0.006 0.000 0.299 263 T C -0.993 173.750 174.700 0.072 0.000 1.011 263 T CA -0.510 61.546 62.100 -0.074 0.000 0.975 263 T CB 0.494 69.358 68.868 -0.007 0.000 0.962 263 T HN 0.436 nan 8.240 nan 0.000 0.448 264 Y N 2.343 122.514 120.300 -0.214 0.000 2.468 264 Y HA 0.722 5.276 4.550 0.007 0.000 0.342 264 Y C -0.784 175.045 175.900 -0.118 0.000 1.021 264 Y CA -1.695 56.221 58.100 -0.308 0.000 1.079 264 Y CB 2.216 40.179 38.460 -0.829 0.000 1.226 264 Y HN 0.726 nan 8.280 nan 0.000 0.460 265 F N 1.614 121.596 119.950 0.054 0.000 2.615 265 F HA 0.527 5.057 4.527 0.005 0.000 0.312 265 F C -0.968 174.955 175.800 0.205 0.000 1.119 265 F CA -0.354 57.742 58.000 0.160 0.000 0.979 265 F CB 2.178 41.239 39.000 0.101 0.000 1.266 265 F HN 0.365 nan 8.300 nan 0.000 0.444 266 T N 4.268 118.530 114.554 -0.485 0.000 2.868 266 T HA 0.560 4.913 4.350 0.006 0.000 0.306 266 T C -1.642 172.750 174.700 -0.513 0.000 1.224 266 T CA -0.354 61.541 62.100 -0.341 0.000 1.012 266 T CB 1.851 70.695 68.868 -0.040 0.000 1.221 266 T HN 0.761 nan 8.240 nan 0.000 0.499 267 Q N 1.708 121.366 119.800 -0.237 0.000 2.458 267 Q HA 0.445 4.788 4.340 0.006 0.000 0.282 267 Q C -1.808 174.212 176.000 0.034 0.000 1.106 267 Q CA -2.174 53.545 55.803 -0.141 0.000 0.814 267 Q CB 2.418 31.114 28.738 -0.070 0.000 1.425 267 Q HN 0.367 nan 8.270 nan 0.000 0.437 268 P HA -0.095 nan 4.420 nan 0.000 0.227 268 P C -0.354 177.079 177.300 0.221 0.000 1.161 268 P CA 1.013 64.172 63.100 0.099 0.000 0.788 268 P CB 0.431 32.156 31.700 0.041 0.000 0.822 269 E N 0.497 120.776 120.200 0.132 0.000 2.179 269 E HA 0.113 4.467 4.350 0.006 0.000 0.275 269 E C 0.590 177.027 176.600 -0.272 0.000 0.945 269 E CA -0.715 55.693 56.400 0.015 0.000 0.792 269 E CB 1.821 31.515 29.700 -0.009 0.000 1.125 269 E HN -0.038 nan 8.360 nan 0.000 0.397 270 Q N 2.349 121.780 119.800 -0.616 0.000 2.096 270 Q HA -0.152 4.192 4.340 0.006 0.000 0.204 270 Q C 0.685 176.332 176.000 -0.590 0.000 0.982 270 Q CA 1.611 56.679 55.803 -1.224 0.000 0.850 270 Q CB 0.180 28.445 28.738 -0.789 0.000 0.901 270 Q HN 0.459 nan 8.270 nan 0.000 0.422 271 K N -0.149 120.069 120.400 -0.303 0.000 2.493 271 K HA 0.298 4.622 4.320 0.006 0.000 0.207 271 K C -0.462 176.078 176.600 -0.100 0.000 1.033 271 K CA -0.201 55.985 56.287 -0.168 0.000 1.161 271 K CB 0.878 33.310 32.500 -0.113 0.000 0.873 271 K HN 0.139 nan 8.250 nan 0.000 0.491 272 A N 2.582 125.342 122.820 -0.099 0.000 2.520 272 A HA -0.033 4.291 4.320 0.006 0.000 0.235 272 A C 0.336 177.919 177.584 -0.001 0.000 1.065 272 A CA -0.152 51.870 52.037 -0.026 0.000 0.764 272 A CB -0.016 18.986 19.000 0.003 0.000 1.002 272 A HN 0.494 nan 8.150 nan 0.000 0.502 273 E N 2.375 122.591 120.200 0.026 0.000 2.404 273 E HA 0.143 4.497 4.350 0.006 0.000 0.261 273 E C -0.375 176.268 176.600 0.070 0.000 1.074 273 E CA -0.355 56.067 56.400 0.036 0.000 0.917 273 E CB 0.239 29.961 29.700 0.036 0.000 0.965 273 E HN 0.668 nan 8.360 nan 0.000 0.433 274 N N 1.187 119.923 118.700 0.060 0.000 2.444 274 N HA 0.151 4.894 4.740 0.006 0.000 0.255 274 N C -0.464 175.103 175.510 0.095 0.000 1.255 274 N CA -0.335 52.770 53.050 0.092 0.000 0.933 274 N CB 0.612 39.133 38.487 0.056 0.000 1.143 274 N HN 0.343 nan 8.380 nan 0.000 0.453 275 R N 1.631 122.203 120.500 0.120 0.000 2.653 275 R HA 0.216 4.560 4.340 0.006 0.000 0.269 275 R C -0.197 176.084 176.300 -0.032 0.000 1.603 275 R CA -0.429 55.693 56.100 0.037 0.000 1.671 275 R CB -0.125 30.186 30.300 0.019 0.000 1.300 275 R HN 0.570 nan 8.270 nan 0.000 0.668 276 N N 1.641 120.337 118.700 -0.006 0.000 2.137 276 N HA -0.208 4.536 4.740 0.006 0.000 0.190 276 N C 1.214 176.692 175.510 -0.053 0.000 1.017 276 N CA 1.931 54.973 53.050 -0.014 0.000 0.859 276 N CB 0.138 38.625 38.487 0.001 0.000 1.002 276 N HN 0.529 nan 8.380 nan 0.000 0.428 277 D N 0.795 121.155 120.400 -0.067 0.000 2.149 277 D HA -0.167 4.476 4.640 0.006 0.000 0.198 277 D C 1.915 178.136 176.300 -0.130 0.000 0.990 277 D CA 0.772 54.723 54.000 -0.082 0.000 0.839 277 D CB -0.596 40.162 40.800 -0.071 0.000 0.948 277 D HN 0.339 nan 8.370 nan 0.000 0.460 278 I N 0.440 120.880 120.570 -0.216 0.000 2.394 278 I HA -0.192 3.982 4.170 0.006 0.000 0.251 278 I C 2.607 178.593 176.117 -0.217 0.000 1.136 278 I CA 0.488 61.601 61.300 -0.312 0.000 1.425 278 I CB -0.121 37.472 38.000 -0.678 0.000 1.079 278 I HN -0.032 nan 8.210 nan 0.000 0.425 279 L N 0.506 121.639 121.223 -0.149 0.000 2.056 279 L HA -0.156 4.187 4.340 0.006 0.000 0.207 279 L C 2.915 179.754 176.870 -0.053 0.000 1.078 279 L CA 1.275 56.074 54.840 -0.068 0.000 0.749 279 L CB -0.897 41.154 42.059 -0.014 0.000 0.901 279 L HN 0.213 nan 8.230 nan 0.000 0.433 280 A N 0.428 123.216 122.820 -0.053 0.000 1.908 280 A HA -0.180 4.144 4.320 0.006 0.000 0.218 280 A C 2.568 180.119 177.584 -0.055 0.000 1.181 280 A CA 1.874 53.886 52.037 -0.042 0.000 0.627 280 A CB -0.701 18.274 19.000 -0.041 0.000 0.818 280 A HN 0.400 nan 8.150 nan 0.000 0.445 281 A N -0.227 122.545 122.820 -0.080 0.000 1.902 281 A HA 0.163 4.487 4.320 0.006 0.000 0.217 281 A C 2.509 180.042 177.584 -0.084 0.000 1.181 281 A CA 2.116 54.101 52.037 -0.087 0.000 0.623 281 A CB -1.008 17.927 19.000 -0.108 0.000 0.818 281 A HN 1.068 nan 8.150 nan 0.000 0.443 282 A N -0.120 122.646 122.820 -0.089 0.000 1.902 282 A HA 0.165 4.488 4.320 0.006 0.000 0.217 282 A C 2.511 180.073 177.584 -0.036 0.000 1.181 282 A CA 2.076 54.066 52.037 -0.078 0.000 0.623 282 A CB -1.032 17.922 19.000 -0.076 0.000 0.818 282 A HN 1.062 nan 8.150 nan 0.000 0.443 283 A N -0.218 122.591 122.820 -0.018 0.000 1.908 283 A HA -0.198 4.125 4.320 0.006 0.000 0.218 283 A C 2.140 179.739 177.584 0.025 0.000 1.181 283 A CA 2.085 54.134 52.037 0.020 0.000 0.627 283 A CB -0.478 18.537 19.000 0.026 0.000 0.818 283 A HN 0.560 nan 8.150 nan 0.000 0.445 284 K N -0.387 120.006 120.400 -0.012 0.000 2.057 284 K HA -0.100 4.224 4.320 0.006 0.000 0.207 284 K C 1.825 178.420 176.600 -0.008 0.000 1.049 284 K CA 1.568 57.844 56.287 -0.019 0.000 0.931 284 K CB -0.325 32.147 32.500 -0.046 0.000 0.714 284 K HN 0.503 nan 8.250 nan 0.000 0.440 285 I N 0.903 121.451 120.570 -0.036 0.000 2.163 285 I HA -0.271 3.902 4.170 0.006 0.000 0.243 285 I C 2.149 178.260 176.117 -0.009 0.000 1.085 285 I CA 1.420 62.688 61.300 -0.053 0.000 1.347 285 I CB -0.190 37.760 38.000 -0.083 0.000 1.044 285 I HN 0.135 nan 8.210 nan 0.000 0.408 286 V N -2.584 117.348 119.914 0.030 0.000 3.406 286 V HA -0.007 4.117 4.120 0.006 0.000 0.263 286 V C 1.930 178.128 176.094 0.172 0.000 1.172 286 V CA 1.394 63.744 62.300 0.084 0.000 1.140 286 V CB -0.971 30.913 31.823 0.101 0.000 0.784 286 V HN 0.553 nan 8.190 nan 0.000 0.467 287 T N -3.110 111.551 114.554 0.178 0.000 3.069 287 T HA 0.184 4.538 4.350 0.006 0.000 0.252 287 T C 0.708 175.460 174.700 0.087 0.000 1.053 287 T CA 0.115 62.413 62.100 0.330 0.000 0.964 287 T CB -0.824 68.293 68.868 0.415 0.000 1.005 287 T HN 0.648 nan 8.240 nan 0.000 0.532 288 H N 0.887 119.873 119.070 -0.140 0.000 3.001 288 H HA 0.411 4.969 4.556 0.003 0.000 0.334 288 H C 1.628 176.733 175.328 -0.372 0.000 1.034 288 H CA 1.808 57.737 56.048 -0.198 0.000 1.420 288 H CB -0.108 29.555 29.762 -0.166 0.000 1.405 288 H HN 0.366 nan 8.280 nan 0.000 0.593 289 G N 3.685 112.055 108.800 -0.717 0.000 2.454 289 G HA2 -0.308 3.655 3.960 0.006 0.000 0.225 289 G HA3 -0.308 3.655 3.960 0.006 0.000 0.225 289 G C 0.475 175.197 174.900 -0.296 0.000 1.138 289 G CA 0.189 44.971 45.100 -0.530 0.000 0.667 289 G HN 0.594 nan 8.290 nan 0.000 0.512 290 F N 0.000 119.894 119.950 -0.093 0.000 2.286 290 F HA 0.000 4.531 4.527 0.007 0.000 0.279 290 F CA 0.000 57.905 58.000 -0.158 0.000 1.383 290 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574