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 2zq9_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 TH 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 0.000 175.512 175.510 0.003 0.000 1.280 27 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 27 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 28 S N 0.090 115.796 115.700 0.010 0.000 2.600 28 S HA 0.434 4.909 4.470 0.008 0.000 0.265 28 S C 1.483 176.089 174.600 0.010 0.000 1.325 28 S CA 0.241 58.452 58.200 0.018 0.000 1.002 28 S CB 0.881 64.097 63.200 0.026 0.000 0.921 28 S HN 1.304 nan 8.310 nan 0.000 0.554 29 V N 1.663 121.588 119.914 0.019 0.000 2.324 29 V HA -0.192 3.933 4.120 0.008 0.000 0.250 29 V C 2.926 179.019 176.094 -0.002 0.000 1.060 29 V CA 2.063 64.367 62.300 0.006 0.000 1.042 29 V CB -1.021 30.816 31.823 0.022 0.000 0.650 29 V HN 0.810 nan 8.190 nan 0.000 0.450 30 Q N -0.334 119.488 119.800 0.036 0.000 2.061 30 Q HA -0.261 4.084 4.340 0.008 0.000 0.204 30 Q C 2.297 178.328 176.000 0.051 0.000 0.984 30 Q CA 1.895 57.746 55.803 0.080 0.000 0.846 30 Q CB -0.421 28.385 28.738 0.114 0.000 0.902 30 Q HN 0.722 nan 8.270 nan 0.000 0.421 31 Q N 0.254 120.072 119.800 0.031 0.000 2.124 31 Q HA -0.181 4.164 4.340 0.008 0.000 0.202 31 Q C 2.169 178.155 176.000 -0.024 0.000 0.977 31 Q CA 1.216 57.028 55.803 0.016 0.000 0.850 31 Q CB -0.043 28.703 28.738 0.013 0.000 0.901 31 Q HN 0.460 nan 8.270 nan 0.000 0.429 32 Q N 0.206 119.977 119.800 -0.050 0.000 2.079 32 Q HA -0.118 4.227 4.340 0.008 0.000 0.200 32 Q C 2.130 178.048 176.000 -0.137 0.000 0.974 32 Q CA 1.005 56.758 55.803 -0.084 0.000 0.840 32 Q CB -0.031 28.654 28.738 -0.089 0.000 0.898 32 Q HN 0.375 nan 8.270 nan 0.000 0.430 33 L N 0.472 121.573 121.223 -0.205 0.000 2.046 33 L HA -0.192 4.153 4.340 0.008 0.000 0.208 33 L C 2.476 179.079 176.870 -0.446 0.000 1.077 33 L CA 1.154 55.744 54.840 -0.416 0.000 0.747 33 L CB -0.410 41.242 42.059 -0.678 0.000 0.896 33 L HN 0.318 nan 8.230 nan 0.000 0.432 34 E N 0.396 120.453 120.200 -0.238 0.000 2.077 34 E HA -0.251 4.103 4.350 0.008 0.000 0.193 34 E C 2.211 178.810 176.600 -0.002 0.000 0.989 34 E CA 1.246 57.646 56.400 -0.001 0.000 0.800 34 E CB 0.035 29.815 29.700 0.133 0.000 0.746 34 E HN 0.471 nan 8.360 nan 0.000 0.452 35 A N 0.939 123.740 122.820 -0.032 0.000 1.898 35 A HA -0.148 4.177 4.320 0.008 0.000 0.216 35 A C 2.108 179.672 177.584 -0.033 0.000 1.181 35 A CA 1.104 53.128 52.037 -0.021 0.000 0.620 35 A CB -0.593 18.389 19.000 -0.030 0.000 0.819 35 A HN 0.360 nan 8.150 nan 0.000 0.442 36 L N 0.211 121.388 121.223 -0.076 0.000 2.012 36 L HA -0.183 4.162 4.340 0.008 0.000 0.210 36 L C 2.331 179.179 176.870 -0.037 0.000 1.073 36 L CA 2.768 57.557 54.840 -0.085 0.000 0.748 36 L CB -0.643 41.332 42.059 -0.140 0.000 0.891 36 L HN 0.616 nan 8.230 nan 0.000 0.431 37 E N -0.610 119.582 120.200 -0.014 0.000 2.058 37 E HA -0.334 4.021 4.350 0.008 0.000 0.194 37 E C 2.208 178.893 176.600 0.142 0.000 0.997 37 E CA 1.557 58.031 56.400 0.123 0.000 0.801 37 E CB -0.081 29.730 29.700 0.185 0.000 0.746 37 E HN 0.365 nan 8.360 nan 0.000 0.450 38 K N 0.429 120.886 120.400 0.094 0.000 2.026 38 K HA -0.065 4.260 4.320 0.008 0.000 0.208 38 K C 2.138 178.780 176.600 0.072 0.000 1.048 38 K CA 1.961 58.299 56.287 0.085 0.000 0.929 38 K CB -0.362 32.176 32.500 0.063 0.000 0.713 38 K HN -0.014 nan 8.250 nan 0.000 0.439 39 S N 0.044 115.772 115.700 0.047 0.000 2.383 39 S HA -0.135 4.340 4.470 0.008 0.000 0.227 39 S C 1.903 176.536 174.600 0.056 0.000 1.026 39 S CA 1.343 59.563 58.200 0.035 0.000 0.981 39 S CB -0.471 62.732 63.200 0.005 0.000 0.818 39 S HN 0.633 nan 8.310 nan 0.000 0.472 40 S N 1.062 116.809 115.700 0.078 0.000 2.447 40 S HA 0.153 4.628 4.470 0.008 0.000 0.233 40 S C 1.443 176.181 174.600 0.230 0.000 1.006 40 S CA 0.771 59.046 58.200 0.125 0.000 0.957 40 S CB -0.817 62.441 63.200 0.097 0.000 0.773 40 S HN 0.910 nan 8.310 nan 0.000 0.507 41 G N 0.344 109.262 108.800 0.196 0.000 2.353 41 G HA2 0.232 4.197 3.960 0.008 0.000 0.294 41 G HA3 0.232 4.197 3.960 0.008 0.000 0.294 41 G C 0.250 175.255 174.900 0.175 0.000 1.077 41 G CA 0.090 45.285 45.100 0.159 0.000 1.098 41 G HN 1.334 nan 8.290 nan 0.000 0.511 42 G N -1.020 107.902 108.800 0.203 0.000 2.731 42 G HA2 0.772 4.737 3.960 0.008 0.000 0.309 42 G HA3 0.772 4.737 3.960 0.008 0.000 0.309 42 G C -0.819 174.117 174.900 0.059 0.000 1.273 42 G CA -0.235 44.836 45.100 -0.049 0.000 0.798 42 G HN 0.771 nan 8.290 nan 0.000 0.509 43 R N -0.305 120.155 120.500 -0.068 0.000 2.439 43 R HA 0.638 4.983 4.340 0.008 0.000 0.310 43 R C -1.661 174.889 176.300 0.417 0.000 0.955 43 R CA -0.608 55.590 56.100 0.163 0.000 0.853 43 R CB 1.411 31.737 30.300 0.042 0.000 1.171 43 R HN 0.447 nan 8.270 nan 0.000 0.449 44 L N 3.425 124.990 121.223 0.571 0.000 2.329 44 L HA 0.745 5.090 4.340 0.008 0.000 0.279 44 L C -0.710 176.490 176.870 0.551 0.000 1.014 44 L CA -0.070 55.115 54.840 0.576 0.000 0.814 44 L CB 2.055 44.366 42.059 0.420 0.000 1.257 44 L HN 0.736 nan 8.230 nan 0.000 0.424 45 G N 4.305 113.200 108.800 0.160 0.000 2.609 45 G HA2 0.638 4.603 3.960 0.008 0.000 0.308 45 G HA3 0.638 4.603 3.960 0.008 0.000 0.308 45 G C -1.882 172.977 174.900 -0.069 0.000 1.369 45 G CA -0.421 44.679 45.100 0.001 0.000 0.958 45 G HN 0.530 nan 8.290 nan 0.000 0.499 46 V N 0.800 120.750 119.914 0.060 0.000 2.686 46 V HA 0.838 4.963 4.120 0.008 0.000 0.306 46 V C -0.120 175.969 176.094 -0.008 0.000 1.065 46 V CA -0.789 61.508 62.300 -0.005 0.000 0.894 46 V CB 1.755 33.604 31.823 0.044 0.000 1.004 46 V HN 1.235 nan 8.190 nan 0.000 0.424 47 A N 4.599 127.374 122.820 -0.074 0.000 2.385 47 A HA 0.843 5.168 4.320 0.008 0.000 0.290 47 A C -1.472 176.074 177.584 -0.063 0.000 1.094 47 A CA -0.433 51.572 52.037 -0.053 0.000 0.729 47 A CB 1.331 20.290 19.000 -0.068 0.000 1.194 47 A HN 0.864 nan 8.150 nan 0.000 0.442 48 L N 3.677 124.878 121.223 -0.038 0.000 2.296 48 L HA 0.728 5.073 4.340 0.008 0.000 0.286 48 L C -1.003 175.841 176.870 -0.043 0.000 1.023 48 L CA -0.300 54.514 54.840 -0.043 0.000 0.812 48 L CB 0.938 42.983 42.059 -0.025 0.000 1.223 48 L HN 0.589 nan 8.230 nan 0.000 0.421 49 I N 4.813 125.346 120.570 -0.061 0.000 2.362 49 I HA 0.331 4.506 4.170 0.008 0.000 0.289 49 I C -0.363 175.710 176.117 -0.074 0.000 0.994 49 I CA -0.612 60.651 61.300 -0.060 0.000 1.158 49 I CB 1.477 39.437 38.000 -0.066 0.000 1.315 49 I HN 0.588 nan 8.210 nan 0.000 0.451 50 N N 4.388 123.052 118.700 -0.060 0.000 2.437 50 N HA 0.068 4.813 4.740 0.008 0.000 0.243 50 N C 0.980 176.452 175.510 -0.064 0.000 1.041 50 N CA -0.282 52.728 53.050 -0.067 0.000 0.940 50 N CB 1.121 39.580 38.487 -0.047 0.000 1.133 50 N HN 0.704 nan 8.380 nan 0.000 0.506 51 T N 0.637 115.140 114.554 -0.085 0.000 3.113 51 T HA 0.033 4.388 4.350 0.008 0.000 0.263 51 T C 1.610 176.282 174.700 -0.048 0.000 1.143 51 T CA 0.659 62.716 62.100 -0.072 0.000 1.090 51 T CB -0.107 68.704 68.868 -0.095 0.000 0.922 51 T HN 0.380 nan 8.240 nan 0.000 0.521 52 A N 2.835 125.633 122.820 -0.037 0.000 1.902 52 A HA -0.042 4.283 4.320 0.008 0.000 0.217 52 A C 1.933 179.510 177.584 -0.011 0.000 1.181 52 A CA 1.690 53.719 52.037 -0.013 0.000 0.623 52 A CB -0.345 18.665 19.000 0.016 0.000 0.818 52 A HN 0.764 nan 8.150 nan 0.000 0.443 53 D N -4.336 116.055 120.400 -0.015 0.000 2.530 53 D HA 0.058 4.703 4.640 0.008 0.000 0.253 53 D C 0.010 176.300 176.300 -0.015 0.000 1.338 53 D CA 0.230 54.224 54.000 -0.011 0.000 0.806 53 D CB -0.785 40.013 40.800 -0.004 0.000 1.160 53 D HN 0.249 nan 8.370 nan 0.000 0.514 54 N N 0.245 118.931 118.700 -0.023 0.000 2.828 54 N HA -0.168 4.577 4.740 0.008 0.000 0.248 54 N C -0.133 175.364 175.510 -0.021 0.000 1.044 54 N CA 1.201 54.236 53.050 -0.025 0.000 0.851 54 N CB -2.186 36.288 38.487 -0.021 0.000 1.136 54 N HN 0.606 nan 8.380 nan 0.000 0.572 55 S N -0.176 115.513 115.700 -0.018 0.000 2.593 55 S HA 0.462 4.937 4.470 0.008 0.000 0.269 55 S C 0.173 174.763 174.600 -0.017 0.000 1.334 55 S CA -0.251 57.941 58.200 -0.013 0.000 1.015 55 S CB 1.904 65.099 63.200 -0.009 0.000 0.912 55 S HN 0.236 nan 8.310 nan 0.000 0.541 56 Q N 0.400 120.194 119.800 -0.009 0.000 2.389 56 Q HA 0.650 4.995 4.340 0.008 0.000 0.277 56 Q C -0.880 175.122 176.000 0.004 0.000 1.082 56 Q CA -0.623 55.175 55.803 -0.008 0.000 0.810 56 Q CB 2.173 30.906 28.738 -0.007 0.000 1.374 56 Q HN 0.702 nan 8.270 nan 0.000 0.422 60 Y N 3.085 123.399 120.300 0.024 0.000 2.315 60 Y HA 0.430 4.983 4.550 0.005 0.000 0.324 60 Y C 0.328 176.281 175.900 0.089 0.000 1.062 60 Y CA -0.601 57.529 58.100 0.049 0.000 1.159 60 Y CB 1.285 39.771 38.460 0.043 0.000 1.145 60 Y HN 0.612 nan 8.280 nan 0.000 0.442 61 R N 2.849 123.183 120.500 -0.277 0.000 3.516 61 R HA -0.267 4.078 4.340 0.008 0.000 0.271 61 R C 0.767 177.144 176.300 0.127 0.000 1.098 61 R CA 0.761 56.830 56.100 -0.052 0.000 0.732 61 R CB -1.609 28.735 30.300 0.073 0.000 1.152 61 R HN 0.660 nan 8.270 nan 0.000 0.455 62 A N 0.048 122.908 122.820 0.068 0.000 2.167 62 A HA -0.069 4.256 4.320 0.008 0.000 0.214 62 A C 1.231 178.871 177.584 0.093 0.000 1.151 62 A CA 0.946 53.032 52.037 0.082 0.000 0.735 62 A CB 0.170 19.194 19.000 0.040 0.000 0.802 62 A HN 0.268 nan 8.150 nan 0.000 0.467 63 D N 0.226 120.671 120.400 0.075 0.000 2.363 63 D HA 0.100 4.745 4.640 0.008 0.000 0.214 63 D C -0.147 176.197 176.300 0.073 0.000 1.093 63 D CA 0.111 54.150 54.000 0.064 0.000 0.837 63 D CB 0.290 41.106 40.800 0.027 0.000 0.948 63 D HN 0.576 nan 8.370 nan 0.000 0.507 64 E N 0.907 121.180 120.200 0.121 0.000 2.266 64 E HA 0.313 4.668 4.350 0.008 0.000 0.277 64 E C 0.209 176.877 176.600 0.113 0.000 1.018 64 E CA -0.519 55.912 56.400 0.051 0.000 0.840 64 E CB 1.836 31.516 29.700 -0.034 0.000 1.082 64 E HN -0.123 nan 8.360 nan 0.000 0.395 65 R N 1.772 122.252 120.500 -0.034 0.000 2.490 65 R HA 0.334 4.679 4.340 0.008 0.000 0.280 65 R C -0.769 175.430 176.300 -0.169 0.000 1.077 65 R CA 0.158 56.262 56.100 0.008 0.000 1.065 65 R CB 0.433 30.707 30.300 -0.043 0.000 1.003 65 R HN 0.334 nan 8.270 nan 0.000 0.470 66 F N 0.023 119.976 119.950 0.005 0.000 2.588 66 F HA 0.379 4.910 4.527 0.007 0.000 0.310 66 F C 0.109 175.797 175.800 -0.187 0.000 1.082 66 F CA -1.070 56.881 58.000 -0.081 0.000 0.929 66 F CB 1.644 40.608 39.000 -0.059 0.000 1.254 66 F HN 0.506 nan 8.300 nan 0.000 0.455 67 A N 3.742 126.537 122.820 -0.040 0.000 2.522 67 A HA 0.235 4.560 4.320 0.008 0.000 0.256 67 A C 0.997 178.437 177.584 -0.240 0.000 1.086 67 A CA -0.087 51.880 52.037 -0.118 0.000 0.763 67 A CB 0.096 19.039 19.000 -0.095 0.000 1.024 67 A HN 0.982 nan 8.150 nan 0.000 0.502 68 M N 1.552 121.019 119.600 -0.222 0.000 2.229 68 M HA -0.075 4.410 4.480 0.008 0.000 0.264 68 M C 1.262 177.471 176.300 -0.152 0.000 1.063 68 M CA 0.847 56.002 55.300 -0.242 0.000 1.114 68 M CB -0.910 31.655 32.600 -0.059 0.000 1.387 68 M HN 0.905 nan 8.290 nan 0.000 0.420 69 C N -1.050 118.194 119.300 -0.094 0.000 0.168 69 C HA -0.275 4.190 4.460 0.008 0.000 0.017 69 C C 2.099 177.093 174.990 0.007 0.000 0.171 69 C CA 0.665 59.660 59.018 -0.037 0.000 0.499 69 C CB -1.791 25.927 27.740 -0.037 0.000 3.212 69 C HN 0.554 nan 8.230 nan 0.000 1.118 70 S N 0.929 116.643 115.700 0.024 0.000 2.555 70 S HA -0.078 4.397 4.470 0.008 0.000 0.230 70 S C 1.670 176.322 174.600 0.086 0.000 0.978 70 S CA 1.511 59.744 58.200 0.054 0.000 0.934 70 S CB -0.457 62.770 63.200 0.045 0.000 0.766 70 S HN 0.984 nan 8.310 nan 0.000 0.533 71 T N -0.317 114.297 114.554 0.101 0.000 2.929 71 T HA -0.043 4.312 4.350 0.008 0.000 0.271 71 T C 1.767 176.589 174.700 0.204 0.000 1.085 71 T CA 1.328 63.526 62.100 0.164 0.000 1.125 71 T CB -0.503 68.514 68.868 0.248 0.000 0.874 71 T HN 0.240 nan 8.240 nan 0.000 0.494 72 S N 1.752 117.567 115.700 0.191 0.000 2.402 72 S HA -0.126 4.349 4.470 0.008 0.000 0.233 72 S C 1.945 176.693 174.600 0.247 0.000 1.030 72 S CA 1.318 59.679 58.200 0.269 0.000 1.003 72 S CB -0.325 62.977 63.200 0.170 0.000 0.813 72 S HN 0.658 nan 8.310 nan 0.000 0.477 73 K N 0.648 121.146 120.400 0.163 0.000 2.152 73 K HA -0.062 4.263 4.320 0.008 0.000 0.206 73 K C 1.965 178.639 176.600 0.123 0.000 1.048 73 K CA 1.091 57.450 56.287 0.121 0.000 0.933 73 K CB -0.369 32.179 32.500 0.080 0.000 0.721 73 K HN 0.217 nan 8.250 nan 0.000 0.447 74 V N 1.276 121.280 119.914 0.149 0.000 2.287 74 V HA -0.283 3.842 4.120 0.008 0.000 0.248 74 V C 2.287 178.469 176.094 0.148 0.000 1.053 74 V CA 1.742 64.132 62.300 0.151 0.000 1.027 74 V CB -0.334 31.584 31.823 0.157 0.000 0.646 74 V HN 0.328 nan 8.190 nan 0.000 0.447 75 M N 0.308 119.999 119.600 0.151 0.000 2.175 75 M HA -0.031 4.454 4.480 0.008 0.000 0.264 75 M C 2.045 178.407 176.300 0.104 0.000 1.063 75 M CA 2.014 57.374 55.300 0.099 0.000 1.119 75 M CB -0.664 31.843 32.600 -0.156 0.000 1.377 75 M HN 0.281 nan 8.290 nan 0.000 0.415 76 A N -0.470 122.420 122.820 0.116 0.000 1.873 76 A HA 0.043 4.368 4.320 0.008 0.000 0.215 76 A C 2.338 179.930 177.584 0.012 0.000 1.186 76 A CA 1.919 53.998 52.037 0.070 0.000 0.616 76 A CB -1.393 17.664 19.000 0.095 0.000 0.823 76 A HN 0.576 nan 8.150 nan 0.000 0.442 77 A N -0.113 122.732 122.820 0.041 0.000 1.902 77 A HA 0.147 4.472 4.320 0.008 0.000 0.217 77 A C 2.496 180.121 177.584 0.069 0.000 1.181 77 A CA 2.140 54.212 52.037 0.058 0.000 0.623 77 A CB -1.012 18.033 19.000 0.075 0.000 0.818 77 A HN 1.076 nan 8.150 nan 0.000 0.443 78 A N -0.238 122.607 122.820 0.042 0.000 1.933 78 A HA 0.188 4.513 4.320 0.008 0.000 0.218 78 A C 2.466 179.748 177.584 -0.504 0.000 1.175 78 A CA 1.936 53.956 52.037 -0.029 0.000 0.628 78 A CB -0.911 18.198 19.000 0.182 0.000 0.814 78 A HN 1.038 nan 8.150 nan 0.000 0.444 79 A N -0.486 121.858 122.820 -0.794 0.000 1.902 79 A HA -0.009 4.316 4.320 0.008 0.000 0.217 79 A C 2.209 179.496 177.584 -0.495 0.000 1.181 79 A CA 1.806 53.123 52.037 -1.201 0.000 0.623 79 A CB -0.867 17.751 19.000 -0.638 0.000 0.818 79 A HN 0.388 nan 8.150 nan 0.000 0.443 80 V N 0.106 119.896 119.914 -0.206 0.000 2.358 80 V HA -0.241 3.884 4.120 0.008 0.000 0.246 80 V C 2.545 178.609 176.094 -0.050 0.000 1.047 80 V CA 1.816 64.085 62.300 -0.052 0.000 1.035 80 V CB -0.800 31.026 31.823 0.004 0.000 0.658 80 V HN 0.564 nan 8.190 nan 0.000 0.452 81 L N -0.162 121.036 121.223 -0.041 0.000 2.042 81 L HA -0.242 4.103 4.340 0.008 0.000 0.210 81 L C 2.611 179.449 176.870 -0.052 0.000 1.076 81 L CA 1.860 56.687 54.840 -0.021 0.000 0.749 81 L CB -0.579 41.484 42.059 0.007 0.000 0.893 81 L HN 0.285 nan 8.230 nan 0.000 0.432 82 K N 0.219 120.545 120.400 -0.124 0.000 2.057 82 K HA -0.200 4.125 4.320 0.008 0.000 0.207 82 K C 2.122 178.710 176.600 -0.020 0.000 1.049 82 K CA 1.467 57.727 56.287 -0.046 0.000 0.931 82 K CB -0.121 32.376 32.500 -0.006 0.000 0.714 82 K HN 0.281 nan 8.250 nan 0.000 0.440 83 Q N -0.280 119.496 119.800 -0.040 0.000 2.135 83 Q HA -0.156 4.189 4.340 0.008 0.000 0.204 83 Q C 1.987 177.998 176.000 0.018 0.000 0.981 83 Q CA 1.816 57.628 55.803 0.015 0.000 0.856 83 Q CB -0.223 28.552 28.738 0.060 0.000 0.902 83 Q HN 0.520 nan 8.270 nan 0.000 0.425 84 S N 0.390 116.091 115.700 0.002 0.000 2.474 84 S HA -0.143 4.332 4.470 0.008 0.000 0.235 84 S C 1.445 176.037 174.600 -0.013 0.000 0.997 84 S CA 0.869 59.066 58.200 -0.005 0.000 0.949 84 S CB -0.116 63.077 63.200 -0.013 0.000 0.766 84 S HN 0.338 nan 8.310 nan 0.000 0.517 85 E N 1.015 121.211 120.200 -0.007 0.000 2.265 85 E HA -0.013 4.342 4.350 0.008 0.000 0.196 85 E C 1.147 177.744 176.600 -0.005 0.000 0.996 85 E CA 1.152 57.548 56.400 -0.006 0.000 0.832 85 E CB -0.075 29.630 29.700 0.008 0.000 0.756 85 E HN 0.563 nan 8.360 nan 0.000 0.491 86 S N 0.015 115.717 115.700 0.003 0.000 2.629 86 S HA 0.044 4.519 4.470 0.008 0.000 0.236 86 S C -0.364 174.240 174.600 0.006 0.000 1.010 86 S CA -0.289 57.914 58.200 0.007 0.000 0.981 86 S CB 0.585 63.797 63.200 0.019 0.000 0.919 86 S HN 0.106 nan 8.310 nan 0.000 0.514 87 D N 1.694 122.092 120.400 -0.003 0.000 2.323 87 D HA 0.138 4.783 4.640 0.008 0.000 0.242 87 D C 0.621 176.892 176.300 -0.048 0.000 1.347 87 D CA -0.410 53.590 54.000 0.000 0.000 0.988 87 D CB 0.783 41.609 40.800 0.043 0.000 1.314 87 D HN 0.105 nan 8.370 nan 0.000 0.564 88 K N 2.102 122.415 120.400 -0.145 0.000 2.442 88 K HA -0.080 4.245 4.320 0.008 0.000 0.198 88 K C 0.330 176.747 176.600 -0.305 0.000 1.042 88 K CA 0.882 57.022 56.287 -0.244 0.000 0.958 88 K CB 0.006 32.313 32.500 -0.322 0.000 0.766 88 K HN 0.364 nan 8.250 nan 0.000 0.474 89 H N -0.095 118.975 119.070 0.000 0.000 2.586 89 H HA 0.084 4.645 4.556 0.008 0.000 0.273 89 H C 1.638 176.961 175.328 -0.008 0.000 0.997 89 H CA 0.007 56.054 56.048 -0.002 0.000 1.177 89 H CB 0.466 30.229 29.762 0.002 0.000 1.471 89 H HN 0.134 nan 8.280 nan 0.000 0.538 90 L N 1.022 122.286 121.223 0.068 0.000 2.017 90 L HA -0.112 4.233 4.340 0.008 0.000 0.208 90 L C 2.060 178.925 176.870 -0.009 0.000 1.073 90 L CA 1.417 56.272 54.840 0.024 0.000 0.745 90 L CB -0.671 41.392 42.059 0.007 0.000 0.894 90 L HN 0.129 nan 8.230 nan 0.000 0.432 91 L N -0.366 120.860 121.223 0.004 0.000 2.201 91 L HA -0.150 4.194 4.340 0.008 0.000 0.212 91 L C 1.448 178.331 176.870 0.022 0.000 1.105 91 L CA 0.682 55.532 54.840 0.018 0.000 0.775 91 L CB -0.578 41.504 42.059 0.038 0.000 0.913 91 L HN 0.363 nan 8.230 nan 0.000 0.440 92 N N -0.262 118.456 118.700 0.029 0.000 2.336 92 N HA -0.029 4.716 4.740 0.008 0.000 0.189 92 N C 0.495 176.015 175.510 0.016 0.000 1.113 92 N CA 0.125 53.193 53.050 0.029 0.000 0.858 92 N CB 0.124 38.640 38.487 0.047 0.000 0.970 92 N HN 0.384 nan 8.380 nan 0.000 0.471 93 Q N 1.283 121.085 119.800 0.004 0.000 2.300 93 Q HA 0.054 4.399 4.340 0.008 0.000 0.280 93 Q C -0.312 175.674 176.000 -0.025 0.000 1.033 93 Q CA -0.054 55.744 55.803 -0.009 0.000 0.903 93 Q CB 0.650 29.374 28.738 -0.023 0.000 1.195 93 Q HN 0.092 nan 8.270 nan 0.000 0.386 94 R N 2.116 122.606 120.500 -0.017 0.000 2.491 94 R HA 0.258 4.603 4.340 0.008 0.000 0.283 94 R C -0.918 175.370 176.300 -0.019 0.000 1.072 94 R CA -0.252 55.836 56.100 -0.020 0.000 1.048 94 R CB 0.909 31.202 30.300 -0.012 0.000 0.983 94 R HN 0.382 nan 8.270 nan 0.000 0.450 95 V N 3.251 123.150 119.914 -0.026 0.000 2.487 95 V HA 0.160 4.285 4.120 0.008 0.000 0.298 95 V C -0.147 175.940 176.094 -0.012 0.000 1.028 95 V CA -0.842 61.448 62.300 -0.016 0.000 0.860 95 V CB 1.751 33.560 31.823 -0.025 0.000 0.991 95 V HN 0.740 nan 8.190 nan 0.000 0.427 96 E N 4.569 124.770 120.200 0.000 0.000 2.338 96 E HA 0.325 4.680 4.350 0.008 0.000 0.272 96 E C -0.866 175.738 176.600 0.007 0.000 1.029 96 E CA -0.352 56.051 56.400 0.005 0.000 0.872 96 E CB 1.046 30.751 29.700 0.008 0.000 1.015 96 E HN 0.370 nan 8.360 nan 0.000 0.417 97 I N 3.706 124.284 120.570 0.013 0.000 2.330 97 I HA 0.218 4.393 4.170 0.008 0.000 0.289 97 I C 0.127 176.254 176.117 0.016 0.000 1.001 97 I CA -0.524 60.786 61.300 0.017 0.000 1.193 97 I CB 0.821 38.841 38.000 0.034 0.000 1.345 97 I HN 0.344 nan 8.210 nan 0.000 0.461 98 K N 4.636 125.042 120.400 0.010 0.000 2.123 98 K HA 0.350 4.675 4.320 0.008 0.000 0.248 98 K C 0.927 177.529 176.600 0.003 0.000 0.969 98 K CA -0.828 55.463 56.287 0.007 0.000 0.882 98 K CB 2.177 34.681 32.500 0.007 0.000 1.080 98 K HN 0.350 nan 8.250 nan 0.000 0.441 99 K N 1.036 121.436 120.400 -0.000 0.000 2.113 99 K HA -0.189 4.136 4.320 0.008 0.000 0.208 99 K C 1.680 178.279 176.600 -0.001 0.000 1.047 99 K CA 2.203 58.488 56.287 -0.004 0.000 0.928 99 K CB -0.094 32.402 32.500 -0.006 0.000 0.716 99 K HN 0.669 nan 8.250 nan 0.000 0.446 100 S N 0.280 115.981 115.700 0.002 0.000 2.507 100 S HA -0.097 4.378 4.470 0.008 0.000 0.235 100 S C 1.065 175.668 174.600 0.006 0.000 0.988 100 S CA 1.122 59.324 58.200 0.004 0.000 0.944 100 S CB -0.072 63.131 63.200 0.005 0.000 0.762 100 S HN 0.287 nan 8.310 nan 0.000 0.526 101 D N 1.365 121.769 120.400 0.006 0.000 2.317 101 D HA 0.177 4.822 4.640 0.008 0.000 0.211 101 D C 0.555 176.859 176.300 0.007 0.000 0.966 101 D CA 0.192 54.197 54.000 0.009 0.000 0.876 101 D CB -0.141 40.664 40.800 0.009 0.000 0.927 101 D HN 0.448 nan 8.370 nan 0.000 0.519 102 L N 1.279 122.503 121.223 0.002 0.000 2.456 102 L HA 0.114 4.459 4.340 0.008 0.000 0.272 102 L C 1.090 177.964 176.870 0.008 0.000 1.189 102 L CA -0.371 54.467 54.840 -0.002 0.000 0.846 102 L CB 0.873 42.925 42.059 -0.013 0.000 1.111 102 L HN -0.146 nan 8.230 nan 0.000 0.475 103 V N -0.150 119.773 119.914 0.015 0.000 6.149 103 V HA 0.358 4.483 4.120 0.008 0.000 0.279 103 V C 0.954 177.073 176.094 0.042 0.000 1.601 103 V CA -0.050 62.268 62.300 0.030 0.000 0.658 103 V CB 0.726 32.572 31.823 0.040 0.000 1.462 103 V HN 0.816 nan 8.190 nan 0.000 0.397 104 N N -0.765 117.978 118.700 0.071 0.000 2.416 104 N HA 0.029 4.774 4.740 0.008 0.000 0.177 104 N C -0.182 175.431 175.510 0.173 0.000 1.036 104 N CA 0.933 54.042 53.050 0.098 0.000 0.901 104 N CB 0.305 38.849 38.487 0.095 0.000 0.976 104 N HN 0.827 nan 8.380 nan 0.000 0.444 105 Y N 0.473 120.784 120.300 0.017 0.000 2.287 105 Y HA 0.335 4.890 4.550 0.009 0.000 0.321 105 Y C -1.648 174.266 175.900 0.023 0.000 1.173 105 Y CA -1.084 57.029 58.100 0.022 0.000 1.124 105 Y CB 0.685 39.162 38.460 0.029 0.000 1.201 105 Y HN 0.020 nan 8.280 nan 0.000 0.421 106 N N 6.665 125.113 118.700 -0.420 0.000 2.620 106 N HA 0.187 4.932 4.740 0.008 0.000 0.277 106 N C -2.626 172.699 175.510 -0.307 0.000 1.726 106 N CA -0.999 51.902 53.050 -0.249 0.000 0.840 106 N CB 0.974 39.391 38.487 -0.116 0.000 1.379 106 N HN 0.311 nan 8.380 nan 0.000 0.506 107 P HA -0.074 nan 4.420 nan 0.000 0.221 107 P C 0.836 177.992 177.300 -0.240 0.000 1.150 107 P CA 0.808 63.704 63.100 -0.340 0.000 0.800 107 P CB 0.455 31.949 31.700 -0.343 0.000 0.787 108 I N 0.057 120.502 120.570 -0.208 0.000 2.556 108 I HA 0.029 4.204 4.170 0.008 0.000 0.251 108 I C 2.578 178.696 176.117 0.001 0.000 1.105 108 I CA 0.852 62.065 61.300 -0.145 0.000 1.436 108 I CB -2.026 35.868 38.000 -0.176 0.000 1.139 108 I HN -0.107 nan 8.210 nan 0.000 0.438 109 A N 1.670 124.478 122.820 -0.019 0.000 1.978 109 A HA -0.224 4.101 4.320 0.008 0.000 0.220 109 A C 2.165 179.756 177.584 0.011 0.000 1.170 109 A CA 1.861 53.914 52.037 0.027 0.000 0.636 109 A CB -0.848 18.148 19.000 -0.008 0.000 0.810 109 A HN 0.672 nan 8.150 nan 0.000 0.448 110 E N 0.275 120.442 120.200 -0.055 0.000 2.268 110 E HA -0.193 4.162 4.350 0.008 0.000 0.195 110 E C 1.483 178.021 176.600 -0.104 0.000 0.995 110 E CA 1.280 57.637 56.400 -0.072 0.000 0.836 110 E CB -0.293 29.352 29.700 -0.092 0.000 0.763 110 E HN 0.621 nan 8.360 nan 0.000 0.491 111 K N -0.137 120.170 120.400 -0.156 0.000 2.439 111 K HA -0.018 4.307 4.320 0.008 0.000 0.197 111 K C 0.912 177.196 176.600 -0.527 0.000 1.041 111 K CA 0.722 56.810 56.287 -0.332 0.000 0.970 111 K CB 0.093 32.336 32.500 -0.428 0.000 0.773 111 K HN 0.352 nan 8.250 nan 0.000 0.479 112 H N -0.435 118.600 119.070 -0.058 0.000 2.785 112 H HA 0.148 4.709 4.556 0.008 0.000 0.268 112 H C -0.220 175.087 175.328 -0.036 0.000 1.153 112 H CA -0.288 55.733 56.048 -0.045 0.000 1.111 112 H CB 0.504 30.238 29.762 -0.047 0.000 1.633 112 H HN -0.155 nan 8.280 nan 0.000 0.576 113 V N 2.624 122.547 119.914 0.015 0.000 2.694 113 V HA -0.134 3.991 4.120 0.008 0.000 0.306 113 V C 1.315 177.412 176.094 0.006 0.000 1.054 113 V CA 0.732 63.037 62.300 0.008 0.000 1.161 113 V CB 0.410 32.224 31.823 -0.015 0.000 0.916 113 V HN 0.642 nan 8.190 nan 0.000 0.490 114 N N 2.153 120.860 118.700 0.012 0.000 2.828 114 N HA -0.151 4.594 4.740 0.008 0.000 0.248 114 N C 0.121 175.643 175.510 0.019 0.000 1.044 114 N CA 1.430 54.486 53.050 0.010 0.000 0.851 114 N CB -1.034 37.453 38.487 0.001 0.000 1.136 114 N HN 1.017 nan 8.380 nan 0.000 0.572 115 G N -2.261 106.562 108.800 0.038 0.000 3.175 115 G HA2 0.705 4.670 3.960 0.008 0.000 0.255 115 G HA3 0.705 4.670 3.960 0.008 0.000 0.255 115 G C -0.482 174.445 174.900 0.045 0.000 1.352 115 G CA 0.258 45.389 45.100 0.053 0.000 1.037 115 G HN 0.491 nan 8.290 nan 0.000 0.556 116 T N -2.450 112.124 114.554 0.034 0.000 2.932 116 T HA 0.756 5.111 4.350 0.008 0.000 0.289 116 T C -0.339 174.319 174.700 -0.069 0.000 1.039 116 T CA -0.669 61.426 62.100 -0.008 0.000 1.024 116 T CB 1.836 70.697 68.868 -0.012 0.000 1.090 116 T HN 0.374 nan 8.240 nan 0.000 0.496 117 M N 2.171 121.708 119.600 -0.105 0.000 2.530 117 M HA 0.436 4.921 4.480 0.008 0.000 0.307 117 M C 0.326 176.564 176.300 -0.103 0.000 1.161 117 M CA -0.893 54.302 55.300 -0.175 0.000 0.903 117 M CB 2.779 35.241 32.600 -0.229 0.000 1.711 117 M HN 0.990 nan 8.290 nan 0.000 0.451 118 T N -0.960 113.541 114.554 -0.089 0.000 2.828 118 T HA 0.359 4.714 4.350 0.008 0.000 0.290 118 T C 1.103 175.767 174.700 -0.060 0.000 1.019 118 T CA -0.701 61.367 62.100 -0.053 0.000 1.031 118 T CB 0.733 69.588 68.868 -0.022 0.000 1.001 118 T HN 0.652 nan 8.240 nan 0.000 0.531 119 L N 1.117 122.304 121.223 -0.061 0.000 2.079 119 L HA -0.084 4.261 4.340 0.008 0.000 0.210 119 L C 3.168 180.028 176.870 -0.015 0.000 1.081 119 L CA 1.687 56.481 54.840 -0.078 0.000 0.752 119 L CB -1.032 40.939 42.059 -0.147 0.000 0.896 119 L HN 0.969 nan 8.230 nan 0.000 0.433 120 A N -0.057 122.801 122.820 0.064 0.000 1.902 120 A HA -0.243 4.082 4.320 0.008 0.000 0.217 120 A C 2.149 179.792 177.584 0.099 0.000 1.181 120 A CA 1.830 54.001 52.037 0.224 0.000 0.623 120 A CB -0.460 18.687 19.000 0.246 0.000 0.818 120 A HN 0.463 nan 8.150 nan 0.000 0.443 121 E N -0.315 119.890 120.200 0.008 0.000 2.153 121 E HA -0.127 4.228 4.350 0.008 0.000 0.194 121 E C 1.902 178.414 176.600 -0.148 0.000 0.988 121 E CA 1.050 57.412 56.400 -0.064 0.000 0.811 121 E CB -0.264 29.375 29.700 -0.103 0.000 0.746 121 E HN 0.635 nan 8.360 nan 0.000 0.466 122 L N 0.105 121.240 121.223 -0.146 0.000 2.056 122 L HA -0.078 4.266 4.340 0.008 0.000 0.207 122 L C 2.558 179.274 176.870 -0.257 0.000 1.078 122 L CA 1.132 55.877 54.840 -0.159 0.000 0.749 122 L CB -0.598 41.395 42.059 -0.110 0.000 0.901 122 L HN 0.222 nan 8.230 nan 0.000 0.433 123 G N -0.293 108.277 108.800 -0.383 0.000 2.446 123 G HA2 -0.285 3.680 3.960 0.008 0.000 0.217 123 G HA3 -0.285 3.680 3.960 0.008 0.000 0.217 123 G C 1.771 175.990 174.900 -1.136 0.000 1.168 123 G CA 0.875 45.505 45.100 -0.785 0.000 0.771 123 G HN 0.462 nan 8.290 nan 0.000 0.551 124 A N 1.126 123.272 122.820 -1.123 0.000 1.902 124 A HA 0.248 4.573 4.320 0.008 0.000 0.217 124 A C 2.828 180.226 177.584 -0.311 0.000 1.181 124 A CA 2.393 53.916 52.037 -0.857 0.000 0.623 124 A CB -0.822 17.994 19.000 -0.306 0.000 0.818 124 A HN 0.822 nan 8.150 nan 0.000 0.443 125 A N -0.208 122.508 122.820 -0.174 0.000 1.898 125 A HA 0.193 4.518 4.320 0.008 0.000 0.216 125 A C 2.520 180.119 177.584 0.024 0.000 1.181 125 A CA 2.045 54.091 52.037 0.015 0.000 0.620 125 A CB -1.055 17.920 19.000 -0.042 0.000 0.819 125 A HN 1.053 nan 8.150 nan 0.000 0.442 126 A N -0.200 122.568 122.820 -0.087 0.000 1.883 126 A HA -0.080 4.245 4.320 0.008 0.000 0.217 126 A C 2.192 179.756 177.584 -0.034 0.000 1.186 126 A CA 1.657 53.667 52.037 -0.045 0.000 0.624 126 A CB -0.599 18.351 19.000 -0.083 0.000 0.822 126 A HN 0.473 nan 8.150 nan 0.000 0.444 127 L N -1.466 119.680 121.223 -0.127 0.000 2.095 127 L HA -0.134 4.211 4.340 0.008 0.000 0.204 127 L C 2.732 179.573 176.870 -0.047 0.000 1.080 127 L CA 1.236 56.035 54.840 -0.069 0.000 0.759 127 L CB -0.480 41.529 42.059 -0.083 0.000 0.914 127 L HN 0.476 nan 8.230 nan 0.000 0.439 128 Q N -1.565 118.184 119.800 -0.085 0.000 2.376 128 Q HA -0.028 4.317 4.340 0.008 0.000 0.206 128 Q C 0.955 176.682 176.000 -0.454 0.000 0.921 128 Q CA 0.856 56.531 55.803 -0.213 0.000 0.911 128 Q CB 0.456 29.067 28.738 -0.213 0.000 1.032 128 Q HN 0.505 nan 8.270 nan 0.000 0.510 129 Y N -1.400 118.920 120.300 0.034 0.000 2.471 129 Y HA 0.236 4.792 4.550 0.009 0.000 0.249 129 Y C 0.685 176.681 175.900 0.160 0.000 1.116 129 Y CA -0.257 57.897 58.100 0.090 0.000 1.240 129 Y CB 1.224 39.722 38.460 0.062 0.000 1.251 129 Y HN -0.193 nan 8.280 nan 0.000 0.527 130 S N 1.740 117.558 115.700 0.196 0.000 3.682 130 S HA -0.215 4.260 4.470 0.008 0.000 0.354 130 S C -0.234 174.535 174.600 0.283 0.000 1.034 130 S CA 0.580 58.891 58.200 0.186 0.000 1.084 130 S CB -1.259 62.015 63.200 0.123 0.000 0.903 130 S HN 0.559 nan 8.310 nan 0.000 0.470 131 D N 0.808 121.337 120.400 0.216 0.000 2.358 131 D HA 0.142 4.787 4.640 0.008 0.000 0.258 131 D C 1.232 177.601 176.300 0.115 0.000 1.223 131 D CA -0.205 53.883 54.000 0.146 0.000 0.886 131 D CB 0.393 41.224 40.800 0.052 0.000 1.120 131 D HN 0.355 nan 8.370 nan 0.000 0.482 132 N N 2.137 120.922 118.700 0.141 0.000 2.270 132 N HA -0.100 4.645 4.740 0.008 0.000 0.181 132 N C 1.519 177.064 175.510 0.059 0.000 1.016 132 N CA 0.788 53.901 53.050 0.105 0.000 0.870 132 N CB -0.026 38.537 38.487 0.126 0.000 0.979 132 N HN 0.428 nan 8.380 nan 0.000 0.431 133 T N 0.843 115.419 114.554 0.037 0.000 2.746 133 T HA -0.057 4.298 4.350 0.008 0.000 0.267 133 T C 1.947 176.654 174.700 0.012 0.000 1.039 133 T CA 1.312 63.424 62.100 0.018 0.000 1.142 133 T CB -0.278 68.592 68.868 0.002 0.000 0.866 133 T HN 0.312 nan 8.240 nan 0.000 0.444 134 A N 1.609 124.431 122.820 0.003 0.000 1.877 134 A HA -0.122 4.203 4.320 0.008 0.000 0.216 134 A C 2.254 179.835 177.584 -0.005 0.000 1.186 134 A CA 2.072 54.099 52.037 -0.016 0.000 0.620 134 A CB -0.743 18.235 19.000 -0.037 0.000 0.822 134 A HN 0.440 nan 8.150 nan 0.000 0.443 135 M N 0.756 120.365 119.600 0.016 0.000 2.082 135 M HA -0.182 4.303 4.480 0.008 0.000 0.258 135 M C 1.365 177.687 176.300 0.037 0.000 1.069 135 M CA 2.204 57.522 55.300 0.030 0.000 1.102 135 M CB -0.890 31.740 32.600 0.050 0.000 1.336 135 M HN 0.402 nan 8.290 nan 0.000 0.404 136 N N 0.173 118.895 118.700 0.037 0.000 2.166 136 N HA -0.125 4.620 4.740 0.008 0.000 0.186 136 N C 1.540 177.073 175.510 0.039 0.000 1.019 136 N CA 1.112 54.185 53.050 0.039 0.000 0.856 136 N CB -0.368 38.140 38.487 0.034 0.000 0.993 136 N HN 0.385 nan 8.380 nan 0.000 0.426 137 K N 0.972 121.390 120.400 0.030 0.000 2.097 137 K HA 0.024 4.349 4.320 0.008 0.000 0.205 137 K C 2.144 178.782 176.600 0.063 0.000 1.050 137 K CA 0.429 56.738 56.287 0.036 0.000 0.938 137 K CB -0.508 31.999 32.500 0.012 0.000 0.718 137 K HN 0.263 nan 8.250 nan 0.000 0.442 138 L N 0.476 121.727 121.223 0.047 0.000 2.017 138 L HA -0.147 4.198 4.340 0.008 0.000 0.208 138 L C 2.458 179.390 176.870 0.104 0.000 1.073 138 L CA 1.109 55.992 54.840 0.072 0.000 0.745 138 L CB -0.512 41.566 42.059 0.032 0.000 0.894 138 L HN 0.055 nan 8.230 nan 0.000 0.432 139 I N 0.030 120.645 120.570 0.075 0.000 2.226 139 I HA -0.292 3.883 4.170 0.008 0.000 0.245 139 I C 2.834 178.983 176.117 0.053 0.000 1.100 139 I CA 1.238 62.578 61.300 0.068 0.000 1.374 139 I CB -0.509 37.529 38.000 0.063 0.000 1.057 139 I HN 0.209 nan 8.210 nan 0.000 0.413 140 A N 0.294 123.148 122.820 0.057 0.000 1.902 140 A HA -0.308 4.017 4.320 0.008 0.000 0.217 140 A C 2.208 179.812 177.584 0.033 0.000 1.181 140 A CA 2.196 54.258 52.037 0.042 0.000 0.623 140 A CB -1.049 17.978 19.000 0.045 0.000 0.818 140 A HN 0.588 nan 8.150 nan 0.000 0.443 141 H N -0.046 119.029 119.070 0.009 0.000 2.352 141 H HA -0.043 4.518 4.556 0.008 0.000 0.299 141 H C 1.633 176.966 175.328 0.008 0.000 1.097 141 H CA 2.024 58.076 56.048 0.007 0.000 1.311 141 H CB -0.339 29.425 29.762 0.002 0.000 1.377 141 H HN 0.360 nan 8.280 nan 0.000 0.504 142 L N -1.056 120.049 121.223 -0.198 0.000 2.201 142 L HA 0.036 4.381 4.340 0.008 0.000 0.212 142 L C 1.843 178.627 176.870 -0.144 0.000 1.105 142 L CA 1.040 55.766 54.840 -0.190 0.000 0.775 142 L CB -0.116 41.934 42.059 -0.015 0.000 0.913 142 L HN 0.741 nan 8.230 nan 0.000 0.440 143 G N -1.081 107.666 108.800 -0.089 0.000 2.148 143 G HA2 0.109 4.074 3.960 0.008 0.000 0.157 143 G HA3 0.109 4.074 3.960 0.008 0.000 0.157 143 G C 0.393 175.289 174.900 -0.007 0.000 1.012 143 G CA -0.296 44.775 45.100 -0.048 0.000 0.677 143 G HN 0.831 nan 8.290 nan 0.000 0.506 144 G N -1.477 107.330 108.800 0.012 0.000 2.392 144 G HA2 0.398 4.363 3.960 0.008 0.000 0.677 144 G HA3 0.398 4.363 3.960 0.008 0.000 0.677 144 G C -1.414 173.517 174.900 0.053 0.000 1.334 144 G CA 0.155 45.273 45.100 0.030 0.000 0.961 144 G HN 0.314 nan 8.290 nan 0.000 0.616 145 P HA -0.018 nan 4.420 nan 0.000 0.216 145 P C 1.201 178.567 177.300 0.110 0.000 1.150 145 P CA 1.662 64.815 63.100 0.087 0.000 0.843 145 P CB 0.083 31.821 31.700 0.064 0.000 0.787 146 D N -0.811 119.639 120.400 0.082 0.000 2.263 146 D HA -0.124 4.521 4.640 0.008 0.000 0.208 146 D C 1.676 178.040 176.300 0.106 0.000 0.971 146 D CA 0.907 54.961 54.000 0.090 0.000 0.867 146 D CB -0.301 40.535 40.800 0.061 0.000 0.929 146 D HN 0.176 nan 8.370 nan 0.000 0.492 147 K N 0.425 120.881 120.400 0.093 0.000 2.217 147 K HA 0.008 4.333 4.320 0.008 0.000 0.202 147 K C 2.171 178.859 176.600 0.146 0.000 1.051 147 K CA 0.207 56.551 56.287 0.095 0.000 0.952 147 K CB -0.452 32.080 32.500 0.052 0.000 0.736 147 K HN 0.144 nan 8.250 nan 0.000 0.453 148 V N 1.445 121.464 119.914 0.175 0.000 2.358 148 V HA -0.188 3.937 4.120 0.008 0.000 0.246 148 V C 2.175 178.440 176.094 0.284 0.000 1.047 148 V CA 2.014 64.456 62.300 0.236 0.000 1.035 148 V CB -0.944 31.046 31.823 0.279 0.000 0.658 148 V HN 0.295 nan 8.190 nan 0.000 0.452 149 T N 0.838 115.597 114.554 0.342 0.000 2.684 149 T HA -0.208 4.147 4.350 0.008 0.000 0.267 149 T C 2.095 176.905 174.700 0.182 0.000 1.036 149 T CA 1.792 64.103 62.100 0.352 0.000 1.148 149 T CB -0.485 68.539 68.868 0.261 0.000 0.863 149 T HN 0.574 nan 8.240 nan 0.000 0.436 150 A N 1.020 123.929 122.820 0.148 0.000 1.933 150 A HA -0.033 4.292 4.320 0.008 0.000 0.218 150 A C 2.013 179.653 177.584 0.093 0.000 1.175 150 A CA 1.372 53.470 52.037 0.103 0.000 0.628 150 A CB -0.945 18.113 19.000 0.097 0.000 0.814 150 A HN 0.483 nan 8.150 nan 0.000 0.444 151 F N 1.156 121.102 119.950 -0.006 0.000 2.102 151 F HA -0.069 4.463 4.527 0.009 0.000 0.298 151 F C 2.487 178.234 175.800 -0.088 0.000 1.105 151 F CA 1.088 59.064 58.000 -0.040 0.000 1.239 151 F CB -0.628 38.346 39.000 -0.043 0.000 0.991 151 F HN 0.246 nan 8.300 nan 0.000 0.474 152 A N 0.726 123.349 122.820 -0.329 0.000 1.908 152 A HA -0.227 4.098 4.320 0.008 0.000 0.218 152 A C 2.344 179.755 177.584 -0.289 0.000 1.181 152 A CA 1.933 53.693 52.037 -0.463 0.000 0.627 152 A CB -0.807 17.890 19.000 -0.506 0.000 0.818 152 A HN 0.481 nan 8.150 nan 0.000 0.445 153 R N 0.113 120.533 120.500 -0.133 0.000 2.120 153 R HA -0.113 4.232 4.340 0.008 0.000 0.234 153 R C 2.522 178.751 176.300 -0.119 0.000 1.123 153 R CA 1.536 57.591 56.100 -0.076 0.000 0.975 153 R CB -0.388 29.907 30.300 -0.007 0.000 0.866 153 R HN 0.726 nan 8.270 nan 0.000 0.446 154 S N 0.596 116.194 115.700 -0.171 0.000 2.474 154 S HA -0.042 4.433 4.470 0.008 0.000 0.235 154 S C 1.675 176.147 174.600 -0.213 0.000 0.997 154 S CA 0.793 58.898 58.200 -0.158 0.000 0.949 154 S CB -0.120 63.011 63.200 -0.115 0.000 0.766 154 S HN 0.273 nan 8.310 nan 0.000 0.517 155 L N 0.735 121.765 121.223 -0.322 0.000 2.592 155 L HA 0.357 4.702 4.340 0.008 0.000 0.227 155 L C 1.742 178.516 176.870 -0.159 0.000 1.127 155 L CA 0.283 54.961 54.840 -0.271 0.000 0.884 155 L CB -0.642 41.185 42.059 -0.387 0.000 1.065 155 L HN 0.579 nan 8.230 nan 0.000 0.457 156 G N 0.340 109.066 108.800 -0.123 0.000 2.143 156 G HA2 -0.269 3.696 3.960 0.008 0.000 0.249 156 G HA3 -0.269 3.696 3.960 0.008 0.000 0.249 156 G C -0.003 174.865 174.900 -0.054 0.000 0.981 156 G CA 0.126 45.184 45.100 -0.071 0.000 0.665 156 G HN 0.387 nan 8.290 nan 0.000 0.528 157 D N 1.172 121.531 120.400 -0.069 0.000 2.380 157 D HA 0.304 4.949 4.640 0.008 0.000 0.230 157 D C 1.544 177.858 176.300 0.024 0.000 1.154 157 D CA 0.008 53.997 54.000 -0.019 0.000 0.859 157 D CB 0.392 41.169 40.800 -0.037 0.000 1.045 157 D HN 0.633 nan 8.370 nan 0.000 0.495 158 E N 1.341 121.562 120.200 0.035 0.000 2.479 158 E HA 0.000 4.355 4.350 0.008 0.000 0.193 158 E C 0.341 176.984 176.600 0.072 0.000 1.049 158 E CA 0.156 56.583 56.400 0.045 0.000 0.870 158 E CB 0.299 30.015 29.700 0.026 0.000 0.944 158 E HN 0.215 nan 8.360 nan 0.000 0.492 159 T N 0.472 115.088 114.554 0.103 0.000 3.045 159 T HA 0.065 4.420 4.350 0.008 0.000 0.239 159 T C 0.182 174.974 174.700 0.153 0.000 1.008 159 T CA -0.369 61.797 62.100 0.110 0.000 1.143 159 T CB -0.256 68.676 68.868 0.107 0.000 0.894 159 T HN 0.222 nan 8.240 nan 0.000 0.451 160 F N 5.088 125.064 119.950 0.044 0.000 2.629 160 F HA 0.173 4.705 4.527 0.008 0.000 0.377 160 F C 0.592 176.420 175.800 0.047 0.000 1.101 160 F CA -0.355 57.679 58.000 0.057 0.000 1.301 160 F CB 0.395 39.429 39.000 0.056 0.000 1.062 160 F HN 0.070 nan 8.300 nan 0.000 0.583 161 R N 6.015 126.238 120.500 -0.462 0.000 2.548 161 R HA 0.661 5.006 4.340 0.008 0.000 0.280 161 R C -2.401 173.576 176.300 -0.538 0.000 1.061 161 R CA -1.216 54.716 56.100 -0.280 0.000 0.915 161 R CB 1.391 31.631 30.300 -0.099 0.000 1.210 161 R HN 0.649 nan 8.270 nan 0.000 0.442 162 L N 2.496 123.583 121.223 -0.227 0.000 2.313 162 L HA 0.420 4.765 4.340 0.008 0.000 0.283 162 L C -0.306 176.557 176.870 -0.011 0.000 1.013 162 L CA 0.134 54.910 54.840 -0.107 0.000 0.816 162 L CB 1.688 43.817 42.059 0.117 0.000 1.236 162 L HN 0.828 nan 8.230 nan 0.000 0.419 163 D N 3.287 123.668 120.400 -0.031 0.000 2.469 163 D HA 0.185 4.830 4.640 0.008 0.000 0.240 163 D C 0.218 176.520 176.300 0.003 0.000 1.087 163 D CA 0.226 54.220 54.000 -0.011 0.000 0.876 163 D CB 1.063 41.846 40.800 -0.030 0.000 1.160 163 D HN 0.431 nan 8.370 nan 0.000 0.497 164 R N 0.519 121.020 120.500 0.002 0.000 2.867 164 R HA 0.397 4.742 4.340 0.008 0.000 0.268 164 R C 0.011 176.326 176.300 0.024 0.000 1.014 164 R CA -0.525 55.581 56.100 0.011 0.000 0.946 164 R CB 1.922 32.224 30.300 0.003 0.000 1.208 164 R HN -0.059 nan 8.270 nan 0.000 0.477 165 T N -1.423 113.148 114.554 0.027 0.000 2.810 165 T HA 0.594 4.948 4.350 0.008 0.000 0.277 165 T C 0.391 175.111 174.700 0.033 0.000 0.973 165 T CA -0.825 61.296 62.100 0.035 0.000 0.949 165 T CB 1.010 69.898 68.868 0.033 0.000 1.075 165 T HN 0.588 nan 8.240 nan 0.000 0.537 166 A N 1.738 124.582 122.820 0.040 0.000 2.354 166 A HA 0.560 4.885 4.320 0.008 0.000 0.269 166 A C -1.235 176.373 177.584 0.040 0.000 1.109 166 A CA -1.703 50.360 52.037 0.043 0.000 0.800 166 A CB 0.144 19.177 19.000 0.055 0.000 1.045 166 A HN 0.784 nan 8.150 nan 0.000 0.489 167 P HA -0.022 nan 4.420 nan 0.000 0.245 167 P C 1.166 178.483 177.300 0.028 0.000 1.203 167 P CA 1.188 64.311 63.100 0.039 0.000 0.792 167 P CB -0.014 31.712 31.700 0.042 0.000 0.997 168 T N -0.930 113.638 114.554 0.024 0.000 3.007 168 T HA -0.120 4.235 4.350 0.008 0.000 0.270 168 T C 1.744 176.451 174.700 0.011 0.000 1.107 168 T CA 0.863 62.974 62.100 0.018 0.000 1.118 168 T CB -1.337 67.540 68.868 0.015 0.000 0.889 168 T HN 0.080 nan 8.240 nan 0.000 0.506 169 L N -0.112 121.117 121.223 0.010 0.000 2.549 169 L HA 0.247 4.592 4.340 0.008 0.000 0.230 169 L C 1.385 178.250 176.870 -0.007 0.000 1.162 169 L CA 1.196 56.035 54.840 -0.003 0.000 0.834 169 L CB -1.030 41.029 42.059 0.001 0.000 0.947 169 L HN 0.109 nan 8.230 nan 0.000 0.452 170 N N -0.043 118.660 118.700 0.006 0.000 2.268 170 N HA 0.004 4.749 4.740 0.008 0.000 0.204 170 N C 1.405 176.929 175.510 0.024 0.000 1.124 170 N CA 0.905 53.959 53.050 0.007 0.000 0.838 170 N CB 0.111 38.604 38.487 0.010 0.000 0.994 170 N HN 0.654 nan 8.380 nan 0.000 0.489 171 T N -1.211 113.359 114.554 0.028 0.000 2.833 171 T HA -0.056 4.299 4.350 0.008 0.000 0.269 171 T C 1.289 176.053 174.700 0.106 0.000 1.054 171 T CA 0.953 63.091 62.100 0.064 0.000 1.135 171 T CB -0.238 68.661 68.868 0.051 0.000 0.869 171 T HN 0.228 nan 8.240 nan 0.000 0.466 172 A N 0.786 123.623 122.820 0.028 0.000 2.745 172 A HA -0.125 4.200 4.320 0.008 0.000 0.296 172 A C 0.321 177.826 177.584 -0.133 0.000 1.500 172 A CA 0.606 52.634 52.037 -0.014 0.000 0.766 172 A CB -2.733 16.290 19.000 0.038 0.000 1.030 172 A HN 0.747 nan 8.150 nan 0.000 0.489 173 I N 0.416 120.871 120.570 -0.192 0.000 2.556 173 I HA 0.211 4.386 4.170 0.008 0.000 0.284 173 I C -1.724 174.098 176.117 -0.492 0.000 1.114 173 I CA -1.868 59.158 61.300 -0.457 0.000 1.418 173 I CB 0.564 38.450 38.000 -0.189 0.000 1.394 173 I HN 0.123 nan 8.210 nan 0.000 0.552 174 P HA 0.025 nan 4.420 nan 0.000 0.264 174 P C 0.800 177.932 177.300 -0.279 0.000 1.193 174 P CA 0.692 63.535 63.100 -0.428 0.000 0.763 174 P CB 0.583 32.039 31.700 -0.407 0.000 0.810 175 G N 2.066 110.728 108.800 -0.230 0.000 2.205 175 G HA2 -0.240 3.725 3.960 0.008 0.000 0.261 175 G HA3 -0.240 3.725 3.960 0.008 0.000 0.261 175 G C 0.192 175.007 174.900 -0.142 0.000 0.980 175 G CA 0.036 45.034 45.100 -0.170 0.000 0.632 175 G HN 0.635 nan 8.290 nan 0.000 0.533 176 D N 1.124 121.432 120.400 -0.153 0.000 2.343 176 D HA 0.402 5.047 4.640 0.008 0.000 0.255 176 D C -0.133 176.103 176.300 -0.107 0.000 1.187 176 D CA -1.574 52.356 54.000 -0.116 0.000 0.875 176 D CB 1.446 42.178 40.800 -0.114 0.000 1.136 176 D HN 0.196 nan 8.370 nan 0.000 0.469 177 P HA 0.010 nan 4.420 nan 0.000 0.236 177 P C 0.098 177.349 177.300 -0.081 0.000 1.177 177 P CA 0.075 63.128 63.100 -0.079 0.000 0.773 177 P CB 0.465 32.129 31.700 -0.061 0.000 0.878 178 R N 1.813 122.267 120.500 -0.077 0.000 2.570 178 R HA 0.028 4.373 4.340 0.008 0.000 0.277 178 R C 0.243 176.481 176.300 -0.102 0.000 1.039 178 R CA 0.223 56.277 56.100 -0.077 0.000 1.065 178 R CB -0.362 29.904 30.300 -0.057 0.000 0.964 178 R HN 0.129 nan 8.270 nan 0.000 0.428 179 D N 0.315 120.633 120.400 -0.137 0.000 2.746 179 D HA -0.152 4.493 4.640 0.008 0.000 0.236 179 D C -0.215 175.969 176.300 -0.194 0.000 1.129 179 D CA 1.690 55.581 54.000 -0.181 0.000 0.691 179 D CB -1.104 39.628 40.800 -0.112 0.000 1.077 179 D HN 0.741 nan 8.370 nan 0.000 0.432 180 T N -3.759 110.677 114.554 -0.196 0.000 2.942 180 T HA 0.750 5.105 4.350 0.008 0.000 0.289 180 T C 0.055 174.690 174.700 -0.109 0.000 1.044 180 T CA -0.433 61.593 62.100 -0.123 0.000 1.023 180 T CB 3.550 72.375 68.868 -0.072 0.000 1.123 180 T HN 0.051 nan 8.240 nan 0.000 0.512 181 T N -0.066 114.519 114.554 0.052 0.000 2.671 181 T HA 0.706 5.061 4.350 0.008 0.000 0.300 181 T C -0.954 173.908 174.700 0.271 0.000 1.238 181 T CA -0.213 61.979 62.100 0.154 0.000 1.020 181 T CB 1.325 70.332 68.868 0.233 0.000 1.503 181 T HN 1.222 nan 8.240 nan 0.000 0.497 182 T N 0.155 114.859 114.554 0.250 0.000 2.945 182 T HA 0.586 4.941 4.350 0.008 0.000 0.286 182 T C -2.138 172.678 174.700 0.192 0.000 1.025 182 T CA -1.742 60.522 62.100 0.273 0.000 1.039 182 T CB 1.325 70.295 68.868 0.171 0.000 1.068 182 T HN 0.265 nan 8.240 nan 0.000 0.497 183 P HA -0.066 nan 4.420 nan 0.000 0.215 183 P C 1.667 178.920 177.300 -0.078 0.000 1.153 183 P CA 0.360 63.373 63.100 -0.146 0.000 0.853 183 P CB -0.007 31.595 31.700 -0.164 0.000 0.788 184 L N -0.324 120.897 121.223 -0.003 0.000 2.046 184 L HA -0.072 4.273 4.340 0.008 0.000 0.208 184 L C 2.231 179.105 176.870 0.006 0.000 1.077 184 L CA 2.060 56.898 54.840 -0.004 0.000 0.747 184 L CB -1.600 40.467 42.059 0.013 0.000 0.896 184 L HN -0.124 nan 8.230 nan 0.000 0.432 185 A N -0.898 121.946 122.820 0.041 0.000 1.908 185 A HA -0.268 4.057 4.320 0.008 0.000 0.218 185 A C 2.318 179.934 177.584 0.053 0.000 1.181 185 A CA 2.292 54.362 52.037 0.056 0.000 0.627 185 A CB -0.693 18.366 19.000 0.097 0.000 0.818 185 A HN 0.524 nan 8.150 nan 0.000 0.445 186 M N -0.133 119.504 119.600 0.061 0.000 2.254 186 M HA 0.086 4.571 4.480 0.008 0.000 0.265 186 M C 2.115 178.409 176.300 -0.011 0.000 1.066 186 M CA 1.368 56.702 55.300 0.058 0.000 1.123 186 M CB -0.594 32.052 32.600 0.075 0.000 1.388 186 M HN 0.384 nan 8.290 nan 0.000 0.425 187 A N -0.562 122.225 122.820 -0.054 0.000 1.873 187 A HA -0.215 4.110 4.320 0.008 0.000 0.215 187 A C 2.054 179.610 177.584 -0.046 0.000 1.186 187 A CA 1.795 53.792 52.037 -0.066 0.000 0.616 187 A CB -0.744 18.207 19.000 -0.081 0.000 0.823 187 A HN 0.647 nan 8.150 nan 0.000 0.442 188 Q N -0.905 118.876 119.800 -0.032 0.000 2.061 188 Q HA -0.139 4.206 4.340 0.008 0.000 0.204 188 Q C 2.184 178.166 176.000 -0.031 0.000 0.984 188 Q CA 2.078 57.864 55.803 -0.030 0.000 0.846 188 Q CB -0.408 28.318 28.738 -0.020 0.000 0.902 188 Q HN 0.664 nan 8.270 nan 0.000 0.421 189 T N 1.168 115.709 114.554 -0.023 0.000 2.857 189 T HA -0.099 4.256 4.350 0.008 0.000 0.266 189 T C 1.712 176.400 174.700 -0.019 0.000 1.048 189 T CA 0.734 62.814 62.100 -0.034 0.000 1.139 189 T CB -0.186 68.657 68.868 -0.042 0.000 0.874 189 T HN 0.101 nan 8.240 nan 0.000 0.455 190 L N 1.562 122.780 121.223 -0.007 0.000 2.083 190 L HA 0.036 4.381 4.340 0.008 0.000 0.209 190 L C 2.337 179.195 176.870 -0.020 0.000 1.083 190 L CA 1.794 56.635 54.840 0.001 0.000 0.752 190 L CB -0.512 41.546 42.059 -0.003 0.000 0.899 190 L HN 0.083 nan 8.230 nan 0.000 0.433 191 K N -0.751 119.622 120.400 -0.044 0.000 2.032 191 K HA -0.214 4.111 4.320 0.008 0.000 0.209 191 K C 1.963 178.542 176.600 -0.034 0.000 1.048 191 K CA 1.687 57.939 56.287 -0.058 0.000 0.927 191 K CB -0.141 32.319 32.500 -0.066 0.000 0.712 191 K HN 0.395 nan 8.250 nan 0.000 0.441 192 N N 1.052 119.735 118.700 -0.029 0.000 2.120 192 N HA -0.153 4.592 4.740 0.008 0.000 0.188 192 N C 1.960 177.471 175.510 0.002 0.000 1.024 192 N CA 1.097 54.134 53.050 -0.021 0.000 0.852 192 N CB -0.250 38.215 38.487 -0.037 0.000 1.003 192 N HN 0.206 nan 8.380 nan 0.000 0.424 193 L N 0.478 121.710 121.223 0.015 0.000 2.042 193 L HA -0.168 4.177 4.340 0.008 0.000 0.210 193 L C 2.360 179.268 176.870 0.063 0.000 1.076 193 L CA 1.705 56.579 54.840 0.057 0.000 0.749 193 L CB -0.624 41.484 42.059 0.082 0.000 0.893 193 L HN 0.358 nan 8.230 nan 0.000 0.432 194 T N -4.279 110.307 114.554 0.052 0.000 3.040 194 T HA 0.141 4.496 4.350 0.008 0.000 0.252 194 T C 1.360 176.109 174.700 0.080 0.000 1.064 194 T CA 0.213 62.362 62.100 0.082 0.000 1.110 194 T CB 0.223 69.143 68.868 0.087 0.000 0.921 194 T HN 0.224 nan 8.240 nan 0.000 0.480 195 L N -0.302 120.940 121.223 0.032 0.000 3.217 195 L HA 0.578 4.923 4.340 0.008 0.000 0.288 195 L C 1.164 178.039 176.870 0.009 0.000 1.202 195 L CA -0.249 54.605 54.840 0.024 0.000 1.027 195 L CB 1.021 43.062 42.059 -0.030 0.000 1.427 195 L HN 0.478 nan 8.230 nan 0.000 0.600 196 G N -0.227 108.577 108.800 0.007 0.000 3.100 196 G HA2 0.286 4.251 3.960 0.008 0.000 0.174 196 G HA3 0.286 4.251 3.960 0.008 0.000 0.174 196 G C -0.986 173.914 174.900 -0.000 0.000 1.136 196 G CA -0.529 44.569 45.100 -0.003 0.000 0.881 196 G HN -0.077 nan 8.290 nan 0.000 0.616 197 K N 1.325 121.719 120.400 -0.010 0.000 2.150 197 K HA 0.580 4.905 4.320 0.008 0.000 0.261 197 K C 0.253 176.844 176.600 -0.015 0.000 1.127 197 K CA 0.334 56.614 56.287 -0.011 0.000 0.989 197 K CB 1.068 33.556 32.500 -0.020 0.000 1.475 197 K HN 0.501 nan 8.250 nan 0.000 0.391 198 A N 2.887 125.712 122.820 0.008 0.000 1.546 198 A HA 0.232 4.557 4.320 0.008 0.000 0.212 198 A C -0.259 177.370 177.584 0.075 0.000 1.754 198 A CA -0.206 51.846 52.037 0.024 0.000 1.318 198 A CB 0.443 19.462 19.000 0.031 0.000 1.228 198 A HN 0.380 nan 8.150 nan 0.000 0.426 199 L N 0.555 121.821 121.223 0.073 0.000 2.330 199 L HA 0.769 5.114 4.340 0.008 0.000 0.271 199 L C 0.619 177.511 176.870 0.036 0.000 1.013 199 L CA -0.896 53.988 54.840 0.073 0.000 0.816 199 L CB 1.803 43.905 42.059 0.071 0.000 1.287 199 L HN 0.409 nan 8.230 nan 0.000 0.435 200 A N 0.771 123.606 122.820 0.025 0.000 2.429 200 A HA 0.068 4.393 4.320 0.008 0.000 0.242 200 A C 1.043 178.623 177.584 -0.006 0.000 1.088 200 A CA 0.004 52.045 52.037 0.006 0.000 0.784 200 A CB 0.346 19.346 19.000 -0.000 0.000 1.038 200 A HN 0.864 nan 8.150 nan 0.000 0.501 201 E N 0.433 120.625 120.200 -0.012 0.000 2.058 201 E HA -0.143 4.212 4.350 0.008 0.000 0.194 201 E C 1.838 178.414 176.600 -0.039 0.000 0.997 201 E CA 2.589 58.977 56.400 -0.020 0.000 0.801 201 E CB -0.617 29.071 29.700 -0.019 0.000 0.746 201 E HN 0.723 nan 8.360 nan 0.000 0.450 202 T N 0.403 114.928 114.554 -0.049 0.000 2.746 202 T HA -0.163 4.192 4.350 0.008 0.000 0.267 202 T C 1.728 176.366 174.700 -0.103 0.000 1.039 202 T CA 1.574 63.629 62.100 -0.074 0.000 1.142 202 T CB -0.248 68.578 68.868 -0.070 0.000 0.866 202 T HN 0.177 nan 8.240 nan 0.000 0.444 203 Q N 0.512 120.263 119.800 -0.082 0.000 2.079 203 Q HA 0.081 4.426 4.340 0.008 0.000 0.200 203 Q C 2.373 178.320 176.000 -0.089 0.000 0.974 203 Q CA 1.042 56.787 55.803 -0.096 0.000 0.840 203 Q CB -0.238 28.473 28.738 -0.046 0.000 0.898 203 Q HN 0.363 nan 8.270 nan 0.000 0.430 204 R N 0.099 120.574 120.500 -0.041 0.000 2.083 204 R HA -0.158 4.186 4.340 0.008 0.000 0.237 204 R C 2.000 178.275 176.300 -0.041 0.000 1.137 204 R CA 1.528 57.621 56.100 -0.012 0.000 0.951 204 R CB -0.363 29.944 30.300 0.012 0.000 0.851 204 R HN 0.300 nan 8.270 nan 0.000 0.434 205 A N 0.586 123.363 122.820 -0.071 0.000 1.933 205 A HA -0.243 4.082 4.320 0.008 0.000 0.218 205 A C 2.062 179.536 177.584 -0.183 0.000 1.175 205 A CA 1.663 53.642 52.037 -0.098 0.000 0.628 205 A CB -0.562 18.380 19.000 -0.097 0.000 0.814 205 A HN 0.475 nan 8.150 nan 0.000 0.444 206 Q N -0.549 119.083 119.800 -0.281 0.000 2.084 206 Q HA -0.135 4.210 4.340 0.008 0.000 0.202 206 Q C 1.853 177.477 176.000 -0.626 0.000 0.978 206 Q CA 1.794 57.263 55.803 -0.557 0.000 0.844 206 Q CB -0.543 27.782 28.738 -0.688 0.000 0.898 206 Q HN 0.507 nan 8.270 nan 0.000 0.426 207 L N -0.564 120.476 121.223 -0.306 0.000 2.012 207 L HA -0.119 4.226 4.340 0.008 0.000 0.210 207 L C 2.121 179.040 176.870 0.081 0.000 1.073 207 L CA 1.602 56.437 54.840 -0.009 0.000 0.748 207 L CB -0.785 41.327 42.059 0.090 0.000 0.891 207 L HN 0.171 nan 8.230 nan 0.000 0.431 208 V N -0.702 119.235 119.914 0.040 0.000 2.343 208 V HA -0.313 3.812 4.120 0.008 0.000 0.247 208 V C 2.488 178.608 176.094 0.043 0.000 1.051 208 V CA 2.223 64.585 62.300 0.104 0.000 1.036 208 V CB -1.034 30.855 31.823 0.109 0.000 0.654 208 V HN 0.558 nan 8.190 nan 0.000 0.451 209 T N -1.219 113.297 114.554 -0.063 0.000 2.684 209 T HA -0.228 4.127 4.350 0.008 0.000 0.267 209 T C 1.570 176.329 174.700 0.099 0.000 1.036 209 T CA 1.786 63.850 62.100 -0.059 0.000 1.148 209 T CB -0.336 68.433 68.868 -0.164 0.000 0.863 209 T HN 0.505 nan 8.240 nan 0.000 0.436 210 W N 1.357 122.671 121.300 0.023 0.000 2.333 210 W HA 0.049 4.713 4.660 0.008 0.000 0.316 210 W C 2.172 178.712 176.519 0.035 0.000 1.215 210 W CA 0.306 57.669 57.345 0.030 0.000 1.278 210 W CB -1.431 28.051 29.460 0.037 0.000 1.154 210 W HN 0.283 nan 8.180 nan 0.000 0.486 211 L N 0.145 121.547 121.223 0.299 0.000 2.046 211 L HA -0.221 4.124 4.340 0.008 0.000 0.208 211 L C 2.410 179.380 176.870 0.167 0.000 1.077 211 L CA 1.451 56.419 54.840 0.213 0.000 0.747 211 L CB -0.858 41.335 42.059 0.224 0.000 0.896 211 L HN -0.078 nan 8.230 nan 0.000 0.432 212 K N -0.106 120.382 120.400 0.147 0.000 2.147 212 K HA -0.099 4.226 4.320 0.008 0.000 0.205 212 K C 1.769 178.411 176.600 0.070 0.000 1.049 212 K CA 1.188 57.531 56.287 0.092 0.000 0.936 212 K CB -0.319 32.177 32.500 -0.006 0.000 0.722 212 K HN 0.386 nan 8.250 nan 0.000 0.446 213 G N 1.081 109.930 108.800 0.082 0.000 3.181 213 G HA2 -0.100 3.865 3.960 0.008 0.000 0.219 213 G HA3 -0.100 3.865 3.960 0.008 0.000 0.219 213 G C 0.092 174.992 174.900 -0.001 0.000 1.182 213 G CA -0.415 44.718 45.100 0.054 0.000 0.791 213 G HN 0.161 nan 8.290 nan 0.000 0.537 214 N N 0.869 119.574 118.700 0.007 0.000 2.407 214 N HA 0.043 4.787 4.740 0.008 0.000 0.250 214 N C 1.668 177.116 175.510 -0.103 0.000 1.236 214 N CA 1.008 54.024 53.050 -0.057 0.000 0.879 214 N CB 1.090 39.578 38.487 0.002 0.000 1.088 214 N HN 0.052 nan 8.380 nan 0.000 0.450 215 T N -2.021 112.403 114.554 -0.217 0.000 3.022 215 T HA -0.000 4.355 4.350 0.008 0.000 0.250 215 T C 1.289 175.938 174.700 -0.086 0.000 1.060 215 T CA 0.722 62.714 62.100 -0.180 0.000 1.013 215 T CB -0.479 68.192 68.868 -0.328 0.000 0.982 215 T HN 0.551 nan 8.240 nan 0.000 0.508 216 T N -1.855 112.658 114.554 -0.068 0.000 3.086 216 T HA 0.360 4.715 4.350 0.008 0.000 0.250 216 T C 1.727 176.426 174.700 -0.001 0.000 1.074 216 T CA 0.346 62.435 62.100 -0.018 0.000 0.988 216 T CB -0.062 68.801 68.868 -0.008 0.000 0.988 216 T HN 0.380 nan 8.240 nan 0.000 0.530 217 G N 0.397 109.199 108.800 0.004 0.000 3.393 217 G HA2 0.247 4.212 3.960 0.008 0.000 0.255 217 G HA3 0.247 4.212 3.960 0.008 0.000 0.255 217 G C 1.262 176.173 174.900 0.019 0.000 1.097 217 G CA 0.019 45.131 45.100 0.019 0.000 0.780 217 G HN 0.453 nan 8.290 nan 0.000 0.540 218 S N 1.043 116.751 115.700 0.014 0.000 2.383 218 S HA -0.083 4.392 4.470 0.008 0.000 0.229 218 S C 2.468 177.073 174.600 0.009 0.000 1.030 218 S CA 1.248 59.457 58.200 0.014 0.000 1.002 218 S CB -0.020 63.188 63.200 0.013 0.000 0.829 218 S HN 0.526 nan 8.310 nan 0.000 0.467 219 A N 0.428 123.251 122.820 0.005 0.000 2.275 219 A HA 0.397 4.722 4.320 0.008 0.000 0.212 219 A C 1.581 179.160 177.584 -0.007 0.000 1.201 219 A CA 0.022 52.057 52.037 -0.003 0.000 0.843 219 A CB 0.022 19.019 19.000 -0.004 0.000 0.873 219 A HN 0.346 nan 8.150 nan 0.000 0.492 220 S N -0.622 115.080 115.700 0.003 0.000 3.651 220 S HA 0.317 4.792 4.470 0.008 0.000 0.201 220 S C 1.520 176.121 174.600 0.002 0.000 1.028 220 S CA -0.036 58.165 58.200 0.003 0.000 1.564 220 S CB -0.393 62.818 63.200 0.019 0.000 0.787 220 S HN 0.318 nan 8.310 nan 0.000 0.627 221 I N 1.681 122.259 120.570 0.014 0.000 2.194 221 I HA -0.264 3.911 4.170 0.008 0.000 0.246 221 I C 2.662 178.795 176.117 0.027 0.000 1.093 221 I CA 1.448 62.759 61.300 0.018 0.000 1.355 221 I CB -0.381 37.636 38.000 0.029 0.000 1.046 221 I HN 0.362 nan 8.210 nan 0.000 0.413 222 R N 0.575 121.099 120.500 0.040 0.000 2.117 222 R HA -0.198 4.147 4.340 0.008 0.000 0.243 222 R C 2.321 178.629 176.300 0.013 0.000 1.143 222 R CA 1.607 57.736 56.100 0.048 0.000 0.968 222 R CB -0.524 29.808 30.300 0.052 0.000 0.863 222 R HN 0.416 nan 8.270 nan 0.000 0.444 223 A N 0.232 123.050 122.820 -0.003 0.000 2.121 223 A HA -0.010 4.315 4.320 0.008 0.000 0.218 223 A C 1.999 179.557 177.584 -0.043 0.000 1.154 223 A CA 1.384 53.407 52.037 -0.023 0.000 0.679 223 A CB -0.337 18.650 19.000 -0.022 0.000 0.795 223 A HN 0.454 nan 8.150 nan 0.000 0.458 224 G N -1.031 107.744 108.800 -0.042 0.000 3.141 224 G HA2 0.439 4.404 3.960 0.008 0.000 0.218 224 G HA3 0.439 4.404 3.960 0.008 0.000 0.218 224 G C 0.267 175.111 174.900 -0.093 0.000 1.170 224 G CA -0.133 44.931 45.100 -0.060 0.000 0.769 224 G HN 0.350 nan 8.290 nan 0.000 0.546 225 L N -0.256 120.900 121.223 -0.113 0.000 2.323 225 L HA 0.442 4.787 4.340 0.008 0.000 0.265 225 L C -2.322 174.338 176.870 -0.348 0.000 1.012 225 L CA -2.426 52.267 54.840 -0.245 0.000 0.820 225 L CB 1.971 43.993 42.059 -0.061 0.000 1.334 225 L HN -0.222 nan 8.230 nan 0.000 0.427 226 P HA 0.009 nan 4.420 nan 0.000 0.263 226 P C -0.094 177.035 177.300 -0.285 0.000 1.175 226 P CA 0.176 62.929 63.100 -0.578 0.000 0.761 226 P CB 0.494 31.558 31.700 -1.059 0.000 0.794 227 K N 1.117 121.432 120.400 -0.142 0.000 2.209 227 K HA -0.101 4.224 4.320 0.008 0.000 0.204 227 K C 1.577 178.196 176.600 0.031 0.000 1.048 227 K CA 1.771 58.035 56.287 -0.039 0.000 0.940 227 K CB -0.162 32.321 32.500 -0.028 0.000 0.729 227 K HN 0.529 nan 8.250 nan 0.000 0.451 228 S N -0.716 115.014 115.700 0.049 0.000 2.575 228 S HA 0.038 4.513 4.470 0.008 0.000 0.215 228 S C -0.043 174.732 174.600 0.292 0.000 0.966 228 S CA -0.693 57.587 58.200 0.134 0.000 0.911 228 S CB -0.076 63.194 63.200 0.117 0.000 0.780 228 S HN 0.150 nan 8.310 nan 0.000 0.514 229 W N 2.407 123.740 121.300 0.056 0.000 2.216 229 W HA 0.440 5.103 4.660 0.006 0.000 0.326 229 W C 0.011 176.592 176.519 0.103 0.000 1.319 229 W CA -1.792 55.604 57.345 0.086 0.000 1.213 229 W CB 0.285 29.794 29.460 0.083 0.000 1.171 229 W HN -0.127 nan 8.180 nan 0.000 0.557 230 V N 5.152 125.250 119.914 0.306 0.000 2.555 230 V HA 0.298 4.423 4.120 0.008 0.000 0.286 230 V C 0.113 176.443 176.094 0.393 0.000 1.044 230 V CA -0.531 61.910 62.300 0.235 0.000 1.026 230 V CB 0.730 32.589 31.823 0.059 0.000 0.981 230 V HN 0.236 nan 8.190 nan 0.000 0.480 231 V N 3.423 123.533 119.914 0.327 0.000 2.760 231 V HA 0.793 4.918 4.120 0.008 0.000 0.309 231 V C 0.349 176.644 176.094 0.334 0.000 1.077 231 V CA -0.422 62.093 62.300 0.359 0.000 0.910 231 V CB 2.152 34.118 31.823 0.238 0.000 1.008 231 V HN 0.961 nan 8.190 nan 0.000 0.424 232 G N 2.640 111.693 108.800 0.422 0.000 2.470 232 G HA2 0.765 4.730 3.960 0.008 0.000 0.320 232 G HA3 0.765 4.730 3.960 0.008 0.000 0.320 232 G C -1.427 173.588 174.900 0.191 0.000 1.245 232 G CA -0.274 45.008 45.100 0.302 0.000 0.935 232 G HN 0.783 nan 8.290 nan 0.000 0.476 233 D N 0.217 120.702 120.400 0.141 0.000 2.599 233 D HA 0.544 5.189 4.640 0.008 0.000 0.252 233 D C -1.385 174.972 176.300 0.095 0.000 1.232 233 D CA -0.867 53.196 54.000 0.105 0.000 0.819 233 D CB 2.587 43.438 40.800 0.085 0.000 1.401 233 D HN 0.309 nan 8.370 nan 0.000 0.429 234 K N 0.484 120.939 120.400 0.092 0.000 2.507 234 K HA 0.433 4.757 4.320 0.008 0.000 0.251 234 K C -0.710 175.946 176.600 0.093 0.000 0.943 234 K CA -0.337 56.004 56.287 0.089 0.000 0.794 234 K CB 1.588 34.152 32.500 0.107 0.000 1.188 234 K HN 0.597 nan 8.250 nan 0.000 0.428 235 T N -0.131 114.466 114.554 0.072 0.000 2.847 235 T HA 0.836 5.191 4.350 0.008 0.000 0.279 235 T C 0.338 175.080 174.700 0.069 0.000 0.984 235 T CA -0.621 61.521 62.100 0.071 0.000 0.988 235 T CB 1.519 70.412 68.868 0.041 0.000 1.040 235 T HN 0.591 nan 8.240 nan 0.000 0.528 236 G N -0.732 108.105 108.800 0.061 0.000 2.733 236 G HA2 0.531 4.496 3.960 0.008 0.000 0.297 236 G HA3 0.531 4.496 3.960 0.008 0.000 0.297 236 G C -1.411 173.500 174.900 0.018 0.000 1.422 236 G CA -0.760 44.359 45.100 0.031 0.000 0.942 236 G HN 0.869 nan 8.290 nan 0.000 0.510 237 S N -0.168 115.529 115.700 -0.005 0.000 2.672 237 S HA 0.844 5.319 4.470 0.008 0.000 0.291 237 S C 0.134 174.729 174.600 -0.010 0.000 1.145 237 S CA 0.196 58.393 58.200 -0.006 0.000 1.013 237 S CB 1.112 64.291 63.200 -0.035 0.000 1.017 237 S HN 1.587 nan 8.310 nan 0.000 0.487 241 Y N 0.622 120.902 120.300 -0.033 0.000 3.825 241 Y HA -0.113 4.442 4.550 0.008 0.000 0.221 241 Y C 1.295 177.164 175.900 -0.051 0.000 1.195 241 Y CA 1.407 59.478 58.100 -0.048 0.000 1.699 241 Y CB -1.797 36.624 38.460 -0.065 0.000 1.531 241 Y HN 0.821 nan 8.280 nan 0.000 0.640 242 G N -0.020 108.799 108.800 0.031 0.000 2.321 242 G HA2 -0.325 3.640 3.960 0.008 0.000 0.287 242 G HA3 -0.325 3.640 3.960 0.008 0.000 0.287 242 G C 0.200 175.148 174.900 0.079 0.000 1.018 242 G CA 0.562 45.694 45.100 0.052 0.000 0.855 242 G HN 0.562 nan 8.290 nan 0.000 0.507 243 T N 1.334 115.930 114.554 0.071 0.000 2.779 243 T HA 0.496 4.851 4.350 0.008 0.000 0.296 243 T C 0.410 175.164 174.700 0.091 0.000 0.938 243 T CA 0.847 62.987 62.100 0.066 0.000 1.119 243 T CB 1.011 69.904 68.868 0.042 0.000 0.891 243 T HN 0.316 nan 8.240 nan 0.000 0.526 244 T N 5.328 119.979 114.554 0.162 0.000 2.965 244 T HA 0.467 4.822 4.350 0.008 0.000 0.306 244 T C -0.479 174.329 174.700 0.180 0.000 0.991 244 T CA -0.971 61.231 62.100 0.169 0.000 1.001 244 T CB 0.795 69.799 68.868 0.226 0.000 0.984 244 T HN 0.401 nan 8.240 nan 0.000 0.446 245 N N 1.963 120.743 118.700 0.133 0.000 2.321 245 N HA 0.739 5.484 4.740 0.008 0.000 0.290 245 N C -1.561 174.059 175.510 0.185 0.000 1.212 245 N CA -0.671 52.506 53.050 0.212 0.000 0.767 245 N CB 2.371 40.939 38.487 0.135 0.000 1.494 245 N HN 0.601 nan 8.380 nan 0.000 0.479 246 D N 0.302 120.828 120.400 0.209 0.000 2.886 246 D HA 0.439 5.084 4.640 0.008 0.000 0.216 246 D C -1.241 175.107 176.300 0.081 0.000 1.256 246 D CA -0.485 53.590 54.000 0.124 0.000 0.844 246 D CB 1.417 42.260 40.800 0.071 0.000 1.669 246 D HN 0.486 nan 8.370 nan 0.000 0.513 247 I N -0.051 120.564 120.570 0.076 0.000 2.498 247 I HA 0.974 5.149 4.170 0.008 0.000 0.290 247 I C -1.197 174.937 176.117 0.029 0.000 1.032 247 I CA -0.777 60.534 61.300 0.018 0.000 1.073 247 I CB 1.914 39.938 38.000 0.039 0.000 1.251 247 I HN 0.407 nan 8.210 nan 0.000 0.426 248 A N 5.159 127.975 122.820 -0.005 0.000 2.515 248 A HA 0.760 5.085 4.320 0.008 0.000 0.298 248 A C -1.523 176.024 177.584 -0.062 0.000 1.059 248 A CA -0.713 51.327 52.037 0.005 0.000 0.698 248 A CB 2.134 21.148 19.000 0.024 0.000 1.289 248 A HN 0.849 nan 8.150 nan 0.000 0.404 249 V N 2.890 122.750 119.914 -0.089 0.000 2.459 249 V HA 0.757 4.882 4.120 0.008 0.000 0.295 249 V C -1.019 174.855 176.094 -0.365 0.000 1.029 249 V CA -0.589 61.506 62.300 -0.342 0.000 0.874 249 V CB 1.006 32.532 31.823 -0.494 0.000 0.985 249 V HN 0.669 nan 8.190 nan 0.000 0.438 250 I N 6.715 127.009 120.570 -0.460 0.000 2.466 250 I HA 0.433 4.608 4.170 0.008 0.000 0.289 250 I C -0.872 175.015 176.117 -0.383 0.000 1.026 250 I CA -0.373 60.808 61.300 -0.197 0.000 1.078 250 I CB 1.990 39.949 38.000 -0.069 0.000 1.249 250 I HN 0.549 nan 8.210 nan 0.000 0.429 251 W N 7.291 128.484 121.300 -0.179 0.000 2.347 251 W HA 0.344 5.010 4.660 0.010 0.000 0.321 251 W C -2.501 173.729 176.519 -0.481 0.000 0.971 251 W CA -1.570 55.627 57.345 -0.246 0.000 1.508 251 W CB 1.266 30.649 29.460 -0.129 0.000 1.299 251 W HN 0.178 nan 8.180 nan 0.000 0.399 255 N N -0.556 118.162 118.700 0.031 0.000 2.305 255 N HA 0.290 5.035 4.740 0.008 0.000 0.248 255 N C -1.022 174.298 175.510 -0.316 0.000 1.290 255 N CA -0.145 52.849 53.050 -0.093 0.000 0.873 255 N CB 0.891 39.322 38.487 -0.093 0.000 1.261 255 N HN 0.034 nan 8.380 nan 0.000 0.504 256 H N -0.387 118.630 119.070 -0.087 0.000 3.008 256 H HA 0.637 5.198 4.556 0.008 0.000 0.354 256 H C -0.665 174.591 175.328 -0.120 0.000 1.252 256 H CA -0.895 55.093 56.048 -0.100 0.000 1.117 256 H CB 1.260 30.948 29.762 -0.124 0.000 1.857 256 H HN 0.073 nan 8.280 nan 0.000 0.547 257 A N 1.941 124.779 122.820 0.029 0.000 2.448 257 A HA 0.337 4.662 4.320 0.008 0.000 0.239 257 A C -2.251 175.256 177.584 -0.128 0.000 1.080 257 A CA -0.963 51.050 52.037 -0.040 0.000 0.779 257 A CB -0.487 18.492 19.000 -0.035 0.000 1.026 257 A HN 0.464 nan 8.150 nan 0.000 0.499 258 P HA 0.286 nan 4.420 nan 0.000 0.269 258 P C -0.907 176.208 177.300 -0.307 0.000 1.215 258 P CA 0.239 63.106 63.100 -0.390 0.000 0.780 258 P CB 0.336 31.680 31.700 -0.593 0.000 0.898 259 L N 1.211 122.231 121.223 -0.339 0.000 2.334 259 L HA 0.576 4.921 4.340 0.008 0.000 0.276 259 L C -0.451 176.269 176.870 -0.250 0.000 1.014 259 L CA -1.125 53.576 54.840 -0.232 0.000 0.815 259 L CB 1.889 43.849 42.059 -0.165 0.000 1.268 259 L HN 0.026 nan 8.230 nan 0.000 0.428 260 V N 3.546 123.351 119.914 -0.181 0.000 2.448 260 V HA 0.498 4.623 4.120 0.008 0.000 0.295 260 V C -0.665 175.362 176.094 -0.112 0.000 1.025 260 V CA -0.515 61.688 62.300 -0.161 0.000 0.859 260 V CB 2.087 33.823 31.823 -0.144 0.000 0.988 260 V HN 0.446 nan 8.190 nan 0.000 0.431 261 L N 6.341 127.504 121.223 -0.099 0.000 2.409 261 L HA 0.756 5.101 4.340 0.008 0.000 0.272 261 L C -0.863 175.942 176.870 -0.109 0.000 0.980 261 L CA -0.155 54.634 54.840 -0.085 0.000 0.826 261 L CB 2.094 44.122 42.059 -0.050 0.000 1.268 261 L HN 0.419 nan 8.230 nan 0.000 0.407 262 V N 3.298 123.114 119.914 -0.163 0.000 2.417 262 V HA 0.696 4.821 4.120 0.008 0.000 0.291 262 V C -0.180 175.743 176.094 -0.284 0.000 1.024 262 V CA -0.252 61.876 62.300 -0.288 0.000 0.861 262 V CB 1.940 33.495 31.823 -0.448 0.000 0.985 262 V HN 0.862 nan 8.190 nan 0.000 0.436 263 T N 1.974 116.388 114.554 -0.233 0.000 2.864 263 T HA 0.642 4.997 4.350 0.008 0.000 0.299 263 T C -1.028 173.680 174.700 0.014 0.000 1.011 263 T CA -0.514 61.512 62.100 -0.123 0.000 0.975 263 T CB 0.505 69.347 68.868 -0.042 0.000 0.962 263 T HN 0.434 nan 8.240 nan 0.000 0.448 264 Y N 2.367 122.529 120.300 -0.231 0.000 2.429 264 Y HA 0.720 5.275 4.550 0.009 0.000 0.342 264 Y C -0.781 175.045 175.900 -0.123 0.000 1.004 264 Y CA -1.673 56.242 58.100 -0.308 0.000 1.075 264 Y CB 2.187 40.164 38.460 -0.806 0.000 1.214 264 Y HN 0.732 nan 8.280 nan 0.000 0.455 265 F N 1.750 121.742 119.950 0.069 0.000 2.596 265 F HA 0.545 5.077 4.527 0.008 0.000 0.311 265 F C -0.938 174.981 175.800 0.198 0.000 1.116 265 F CA -0.365 57.727 58.000 0.155 0.000 0.957 265 F CB 2.184 41.240 39.000 0.094 0.000 1.250 265 F HN 0.370 nan 8.300 nan 0.000 0.444 266 T N 4.251 118.505 114.554 -0.500 0.000 2.868 266 T HA 0.576 4.931 4.350 0.008 0.000 0.306 266 T C -1.630 172.751 174.700 -0.531 0.000 1.224 266 T CA -0.346 61.540 62.100 -0.356 0.000 1.012 266 T CB 1.851 70.688 68.868 -0.052 0.000 1.221 266 T HN 0.764 nan 8.240 nan 0.000 0.499 267 Q N 1.427 121.079 119.800 -0.246 0.000 2.484 267 Q HA 0.435 4.780 4.340 0.008 0.000 0.285 267 Q C -1.811 174.207 176.000 0.030 0.000 1.097 267 Q CA -2.160 53.550 55.803 -0.155 0.000 0.802 267 Q CB 2.263 30.944 28.738 -0.095 0.000 1.444 267 Q HN 0.364 nan 8.270 nan 0.000 0.429 268 P HA -0.087 nan 4.420 nan 0.000 0.229 268 P C -0.177 177.237 177.300 0.190 0.000 1.160 268 P CA 0.985 64.144 63.100 0.098 0.000 0.777 268 P CB 0.423 32.148 31.700 0.043 0.000 0.814 269 E N 0.058 120.316 120.200 0.097 0.000 2.166 269 E HA 0.116 4.471 4.350 0.008 0.000 0.275 269 E C 1.110 177.515 176.600 -0.326 0.000 0.941 269 E CA -0.576 55.799 56.400 -0.042 0.000 0.784 269 E CB 0.836 30.507 29.700 -0.047 0.000 1.115 269 E HN -0.138 nan 8.360 nan 0.000 0.399 270 Q N 3.157 122.533 119.800 -0.705 0.000 2.112 270 Q HA -0.162 4.183 4.340 0.008 0.000 0.206 270 Q C 0.494 176.149 176.000 -0.574 0.000 0.987 270 Q CA 1.389 56.438 55.803 -1.257 0.000 0.858 270 Q CB 0.238 28.474 28.738 -0.838 0.000 0.905 270 Q HN 0.337 nan 8.270 nan 0.000 0.420 271 K N -0.063 120.152 120.400 -0.308 0.000 2.437 271 K HA 0.242 4.567 4.320 0.008 0.000 0.198 271 K C -0.083 176.452 176.600 -0.108 0.000 1.024 271 K CA 0.269 56.453 56.287 -0.171 0.000 1.148 271 K CB 0.348 32.778 32.500 -0.116 0.000 0.860 271 K HN 0.193 nan 8.250 nan 0.000 0.515 272 A N 2.957 125.712 122.820 -0.108 0.000 2.520 272 A HA 0.002 4.327 4.320 0.008 0.000 0.235 272 A C 0.768 178.347 177.584 -0.009 0.000 1.065 272 A CA -0.112 51.903 52.037 -0.036 0.000 0.764 272 A CB 0.135 19.129 19.000 -0.009 0.000 1.002 272 A HN 0.325 nan 8.150 nan 0.000 0.502 273 E N 2.540 122.751 120.200 0.018 0.000 2.373 273 E HA 0.091 4.446 4.350 0.008 0.000 0.263 273 E C -0.587 176.051 176.600 0.064 0.000 1.073 273 E CA -0.297 56.120 56.400 0.029 0.000 0.894 273 E CB 0.245 29.960 29.700 0.025 0.000 1.008 273 E HN 0.596 nan 8.360 nan 0.000 0.420 274 N N 1.089 119.822 118.700 0.056 0.000 2.444 274 N HA 0.166 4.911 4.740 0.008 0.000 0.255 274 N C -0.176 175.390 175.510 0.093 0.000 1.255 274 N CA -0.248 52.854 53.050 0.087 0.000 0.933 274 N CB 0.593 39.113 38.487 0.054 0.000 1.143 274 N HN 0.240 nan 8.380 nan 0.000 0.453 275 R N 1.579 122.154 120.500 0.126 0.000 2.681 275 R HA 0.215 4.560 4.340 0.008 0.000 0.277 275 R C -0.099 176.189 176.300 -0.020 0.000 1.563 275 R CA -0.273 55.856 56.100 0.049 0.000 1.673 275 R CB -0.542 29.786 30.300 0.047 0.000 1.258 275 R HN 0.689 nan 8.270 nan 0.000 0.650 276 N N 0.602 119.300 118.700 -0.003 0.000 2.149 276 N HA -0.179 4.566 4.740 0.008 0.000 0.188 276 N C 0.282 175.759 175.510 -0.054 0.000 1.019 276 N CA 1.245 54.285 53.050 -0.016 0.000 0.857 276 N CB 0.282 38.766 38.487 -0.004 0.000 0.997 276 N HN 0.243 nan 8.380 nan 0.000 0.426 277 D N 1.148 121.508 120.400 -0.066 0.000 2.218 277 D HA -0.066 4.579 4.640 0.008 0.000 0.204 277 D C 1.962 178.183 176.300 -0.132 0.000 0.976 277 D CA 0.396 54.347 54.000 -0.082 0.000 0.853 277 D CB -0.102 40.656 40.800 -0.070 0.000 0.939 277 D HN 0.232 nan 8.370 nan 0.000 0.481 278 I N 0.587 121.031 120.570 -0.211 0.000 2.315 278 I HA -0.185 3.990 4.170 0.008 0.000 0.248 278 I C 2.362 178.335 176.117 -0.240 0.000 1.117 278 I CA 0.741 61.845 61.300 -0.326 0.000 1.404 278 I CB -0.845 36.726 38.000 -0.715 0.000 1.071 278 I HN 0.095 nan 8.210 nan 0.000 0.419 279 L N 0.525 121.647 121.223 -0.167 0.000 2.056 279 L HA -0.148 4.197 4.340 0.008 0.000 0.207 279 L C 2.850 179.676 176.870 -0.073 0.000 1.078 279 L CA 1.293 56.080 54.840 -0.089 0.000 0.749 279 L CB -0.901 41.140 42.059 -0.029 0.000 0.901 279 L HN 0.155 nan 8.230 nan 0.000 0.433 280 A N 0.458 123.236 122.820 -0.069 0.000 1.883 280 A HA -0.194 4.131 4.320 0.008 0.000 0.217 280 A C 2.571 180.112 177.584 -0.072 0.000 1.186 280 A CA 1.939 53.941 52.037 -0.058 0.000 0.624 280 A CB -0.716 18.252 19.000 -0.053 0.000 0.822 280 A HN 0.405 nan 8.150 nan 0.000 0.444 281 A N -0.245 122.517 122.820 -0.096 0.000 1.902 281 A HA 0.166 4.491 4.320 0.008 0.000 0.217 281 A C 2.518 180.041 177.584 -0.102 0.000 1.181 281 A CA 2.126 54.101 52.037 -0.103 0.000 0.623 281 A CB -1.041 17.885 19.000 -0.123 0.000 0.818 281 A HN 1.090 nan 8.150 nan 0.000 0.443 282 A N -0.086 122.667 122.820 -0.111 0.000 1.902 282 A HA 0.136 4.461 4.320 0.008 0.000 0.217 282 A C 2.514 180.058 177.584 -0.066 0.000 1.181 282 A CA 2.173 54.149 52.037 -0.101 0.000 0.623 282 A CB -1.046 17.892 19.000 -0.103 0.000 0.818 282 A HN 1.073 nan 8.150 nan 0.000 0.443 283 A N -0.244 122.546 122.820 -0.050 0.000 1.902 283 A HA -0.194 4.131 4.320 0.008 0.000 0.217 283 A C 2.142 179.716 177.584 -0.017 0.000 1.181 283 A CA 2.093 54.117 52.037 -0.022 0.000 0.623 283 A CB -0.484 18.511 19.000 -0.010 0.000 0.818 283 A HN 0.567 nan 8.150 nan 0.000 0.443 284 K N -0.371 120.006 120.400 -0.039 0.000 2.057 284 K HA -0.101 4.224 4.320 0.008 0.000 0.207 284 K C 1.829 178.423 176.600 -0.011 0.000 1.049 284 K CA 1.607 57.873 56.287 -0.036 0.000 0.931 284 K CB -0.324 32.140 32.500 -0.059 0.000 0.714 284 K HN 0.501 nan 8.250 nan 0.000 0.440 285 I N 0.978 121.523 120.570 -0.041 0.000 2.179 285 I HA -0.258 3.917 4.170 0.008 0.000 0.242 285 I C 2.147 178.273 176.117 0.014 0.000 1.088 285 I CA 1.341 62.618 61.300 -0.039 0.000 1.357 285 I CB -0.193 37.758 38.000 -0.083 0.000 1.051 285 I HN 0.138 nan 8.210 nan 0.000 0.409 286 V N -2.253 117.663 119.914 0.003 0.000 3.306 286 V HA -0.023 4.102 4.120 0.008 0.000 0.264 286 V C 1.797 177.915 176.094 0.040 0.000 1.149 286 V CA 1.483 63.793 62.300 0.017 0.000 1.143 286 V CB -1.112 30.712 31.823 0.001 0.000 0.767 286 V HN 0.564 nan 8.190 nan 0.000 0.476 287 T N -3.156 111.432 114.554 0.057 0.000 3.092 287 T HA 0.243 4.598 4.350 0.008 0.000 0.258 287 T C 0.588 175.327 174.700 0.065 0.000 1.031 287 T CA 0.112 62.260 62.100 0.079 0.000 0.925 287 T CB -0.645 68.301 68.868 0.130 0.000 1.036 287 T HN 0.706 nan 8.240 nan 0.000 0.544 288 H N 0.000 119.057 119.070 -0.021 0.000 2.539 288 H HA 0.000 4.559 4.556 0.005 0.000 0.296 288 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 288 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 288 H HN 0.000 nan 8.280 nan 0.000 0.496