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 2oq0_1_B DATA FIRST_RESID 12 DATA SEQUENCE VLQKRPVIVK VLSTTKPFEY ETPEXEKKIX FHATVATQTQ FFHVKVLNTS DATA SEQUENCE LKEKFNGKKI IIISDYLEYD SLLEVNEEST VSEAGPNQTF EVPNKIINRA DATA SEQUENCE KETLKIDILH KQASGNIVYG VFXLHKKTVN QKTTIYEIQD DRGKXDVVGT DATA SEQUENCE GQCHNIPCEE GDKLQLFCFR LRKKNQXSKL ISEXHSFIQI KK 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.087 176.094 -0.011 0.000 1.182 12 V CA 0.000 62.311 62.300 0.018 0.000 1.235 12 V CB 0.000 31.836 31.823 0.021 0.000 1.184 13 L N 3.976 125.164 121.223 -0.059 0.000 2.257 13 L HA 0.643 4.983 4.340 0.001 0.000 0.290 13 L C 0.061 176.800 176.870 -0.218 0.000 1.044 13 L CA 0.251 55.016 54.840 -0.124 0.000 0.810 13 L CB 1.299 43.307 42.059 -0.085 0.000 1.193 13 L HN 0.823 nan 8.230 nan 0.000 0.425 14 Q N 5.059 124.592 119.800 -0.446 0.000 2.331 14 Q HA 0.191 4.531 4.340 0.001 0.000 0.257 14 Q C 0.112 175.832 176.000 -0.466 0.000 0.957 14 Q CA -0.131 55.330 55.803 -0.570 0.000 0.923 14 Q CB 1.525 29.602 28.738 -1.101 0.000 1.212 14 Q HN 0.660 nan 8.270 nan 0.000 0.443 15 K N 1.363 121.629 120.400 -0.224 0.000 2.314 15 K HA 0.096 4.417 4.320 0.001 0.000 0.198 15 K C 0.246 176.813 176.600 -0.055 0.000 1.045 15 K CA 0.297 56.514 56.287 -0.116 0.000 0.988 15 K CB 0.540 32.997 32.500 -0.071 0.000 0.783 15 K HN 0.315 nan 8.250 nan 0.000 0.484 16 R N 2.404 122.877 120.500 -0.045 0.000 2.267 16 R HA 0.123 4.463 4.340 0.001 0.000 0.319 16 R C -2.452 173.904 176.300 0.094 0.000 1.067 16 R CA -1.894 54.217 56.100 0.019 0.000 0.936 16 R CB 0.509 30.818 30.300 0.014 0.000 1.006 16 R HN -0.019 nan 8.270 nan 0.000 0.452 17 P HA -0.083 nan 4.420 nan 0.000 0.260 17 P C -0.631 176.716 177.300 0.079 0.000 1.172 17 P CA 0.309 63.464 63.100 0.092 0.000 0.760 17 P CB 0.519 32.251 31.700 0.053 0.000 0.773 18 V N 5.563 125.514 119.914 0.060 0.000 2.513 18 V HA 0.352 4.472 4.120 0.001 0.000 0.299 18 V C 0.699 176.795 176.094 0.002 0.000 1.035 18 V CA -0.768 61.534 62.300 0.002 0.000 0.889 18 V CB 1.733 33.498 31.823 -0.095 0.000 0.988 18 V HN 0.359 nan 8.190 nan 0.000 0.440 19 I N 5.517 126.115 120.570 0.047 0.000 2.342 19 I HA 0.539 4.710 4.170 0.001 0.000 0.291 19 I C -0.161 176.074 176.117 0.196 0.000 1.010 19 I CA -0.351 61.017 61.300 0.114 0.000 1.308 19 I CB 1.400 39.505 38.000 0.175 0.000 1.400 19 I HN 0.548 nan 8.210 nan 0.000 0.488 20 V N 2.877 122.900 119.914 0.182 0.000 3.078 20 V HA 0.598 4.718 4.120 0.001 0.000 0.311 20 V C -0.789 175.398 176.094 0.156 0.000 1.138 20 V CA -1.064 61.387 62.300 0.252 0.000 1.007 20 V CB 2.007 33.910 31.823 0.133 0.000 1.045 20 V HN 0.729 nan 8.190 nan 0.000 0.432 21 K N 1.603 122.107 120.400 0.172 0.000 2.206 21 K HA 0.726 5.047 4.320 0.001 0.000 0.264 21 K C -1.052 175.571 176.600 0.039 0.000 0.967 21 K CA -0.692 55.579 56.287 -0.026 0.000 0.844 21 K CB 2.008 34.433 32.500 -0.124 0.000 1.099 21 K HN 0.738 nan 8.250 nan 0.000 0.441 22 V N 6.751 126.663 119.914 -0.004 0.000 2.508 22 V HA 0.045 4.166 4.120 0.001 0.000 0.281 22 V C 1.143 177.286 176.094 0.080 0.000 1.041 22 V CA -0.008 62.337 62.300 0.075 0.000 1.016 22 V CB 0.777 32.643 31.823 0.071 0.000 0.984 22 V HN 0.838 nan 8.190 nan 0.000 0.478 23 L N 3.419 124.713 121.223 0.119 0.000 2.286 23 L HA 0.225 4.566 4.340 0.001 0.000 0.203 23 L C 0.919 177.852 176.870 0.105 0.000 1.068 23 L CA 0.644 55.536 54.840 0.087 0.000 0.811 23 L CB 0.258 42.357 42.059 0.066 0.000 0.989 23 L HN 0.829 nan 8.230 nan 0.000 0.467 24 S N -1.032 114.766 115.700 0.163 0.000 2.596 24 S HA 0.662 5.133 4.470 0.001 0.000 0.270 24 S C -0.545 174.207 174.600 0.253 0.000 1.155 24 S CA -0.525 57.786 58.200 0.185 0.000 0.827 24 S CB 2.182 65.496 63.200 0.190 0.000 1.130 24 S HN 0.139 nan 8.310 nan 0.000 0.467 25 T N -1.238 113.450 114.554 0.222 0.000 2.900 25 T HA 0.793 5.144 4.350 0.001 0.000 0.303 25 T C 0.025 174.824 174.700 0.165 0.000 1.142 25 T CA -0.413 61.830 62.100 0.237 0.000 1.007 25 T CB 1.164 70.121 68.868 0.147 0.000 1.156 25 T HN 1.189 nan 8.240 nan 0.000 0.490 26 T N -0.531 114.104 114.554 0.135 0.000 2.881 26 T HA 0.527 4.877 4.350 0.001 0.000 0.278 26 T C 0.321 175.016 174.700 -0.008 0.000 0.982 26 T CA -1.135 60.982 62.100 0.028 0.000 0.989 26 T CB 0.455 69.223 68.868 -0.166 0.000 1.058 26 T HN 0.961 nan 8.240 nan 0.000 0.529 27 K N 0.422 120.832 120.400 0.016 0.000 2.230 27 K HA 0.319 4.639 4.320 0.001 0.000 0.253 27 K C -2.485 174.075 176.600 -0.066 0.000 1.008 27 K CA -1.487 54.787 56.287 -0.022 0.000 0.910 27 K CB -0.634 31.906 32.500 0.067 0.000 0.994 27 K HN 0.397 nan 8.250 nan 0.000 0.495 28 P HA 0.185 nan 4.420 nan 0.000 0.276 28 P C -0.961 176.327 177.300 -0.019 0.000 1.252 28 P CA -0.304 62.746 63.100 -0.083 0.000 0.802 28 P CB 0.303 31.956 31.700 -0.078 0.000 1.035 29 F N -2.756 117.084 119.950 -0.183 0.000 2.662 29 F HA 0.627 5.154 4.527 0.000 0.000 0.312 29 F C -0.742 175.079 175.800 0.034 0.000 1.113 29 F CA -1.473 56.470 58.000 -0.095 0.000 0.951 29 F CB 1.402 40.278 39.000 -0.206 0.000 1.344 29 F HN 0.236 nan 8.300 nan 0.000 0.462 30 E N 1.360 121.706 120.200 0.244 0.000 2.216 30 E HA 0.473 4.824 4.350 0.001 0.000 0.279 30 E C -1.742 175.058 176.600 0.335 0.000 0.997 30 E CA -0.709 55.776 56.400 0.143 0.000 0.817 30 E CB 1.437 31.191 29.700 0.089 0.000 1.096 30 E HN 0.671 nan 8.360 nan 0.000 0.393 31 Y N 0.385 120.757 120.300 0.119 0.000 2.609 31 Y HA 0.579 5.129 4.550 0.001 0.000 0.342 31 Y C -0.872 175.076 175.900 0.080 0.000 1.058 31 Y CA -1.239 56.955 58.100 0.157 0.000 1.055 31 Y CB 1.176 39.770 38.460 0.223 0.000 1.292 31 Y HN 0.318 nan 8.280 nan 0.000 0.476 32 E N 1.452 121.715 120.200 0.105 0.000 2.171 32 E HA 0.325 4.676 4.350 0.001 0.000 0.271 32 E C -0.634 176.027 176.600 0.101 0.000 0.916 32 E CA -0.986 55.417 56.400 0.005 0.000 0.774 32 E CB 1.838 31.559 29.700 0.036 0.000 1.128 32 E HN 0.801 nan 8.360 nan 0.000 0.403 33 T N -0.273 114.299 114.554 0.030 0.000 2.766 33 T HA 0.160 4.511 4.350 0.001 0.000 0.295 33 T C -1.349 173.375 174.700 0.040 0.000 1.024 33 T CA -1.314 60.832 62.100 0.078 0.000 1.018 33 T CB 0.712 69.608 68.868 0.047 0.000 1.002 33 T HN 0.256 nan 8.240 nan 0.000 0.532 34 P HA 0.024 nan 4.420 nan 0.000 0.226 34 P C 0.225 177.529 177.300 0.006 0.000 1.146 34 P CA 0.822 63.929 63.100 0.012 0.000 0.773 34 P CB 0.109 31.811 31.700 0.003 0.000 0.772 38 K N 2.148 122.476 120.400 -0.120 0.000 2.227 38 K HA 0.443 4.763 4.320 0.001 0.000 0.280 38 K C -0.630 175.821 176.600 -0.249 0.000 1.041 38 K CA -0.257 55.928 56.287 -0.170 0.000 0.905 38 K CB 1.303 33.744 32.500 -0.097 0.000 1.068 38 K HN 0.309 nan 8.250 nan 0.000 0.470 39 K N 2.718 122.844 120.400 -0.458 0.000 2.443 39 K HA 0.521 4.841 4.320 0.001 0.000 0.251 39 K C -0.543 175.771 176.600 -0.476 0.000 0.972 39 K CA -0.995 54.980 56.287 -0.519 0.000 0.833 39 K CB 1.651 33.693 32.500 -0.763 0.000 1.317 39 K HN 0.236 nan 8.250 nan 0.000 0.441 43 H N 1.124 120.216 119.070 0.038 0.000 2.479 43 H HA 0.872 5.428 4.556 0.001 0.000 0.335 43 H C -0.625 174.801 175.328 0.163 0.000 1.142 43 H CA -0.073 55.996 56.048 0.035 0.000 1.234 43 H CB 1.836 31.657 29.762 0.099 0.000 1.503 43 H HN 0.988 nan 8.280 nan 0.000 0.510 44 A N 1.661 124.643 122.820 0.270 0.000 2.515 44 A HA 0.609 4.930 4.320 0.001 0.000 0.296 44 A C -0.639 177.162 177.584 0.362 0.000 1.094 44 A CA -0.674 51.560 52.037 0.329 0.000 0.718 44 A CB 1.588 20.758 19.000 0.285 0.000 1.307 44 A HN 0.597 nan 8.150 nan 0.000 0.408 45 T N 0.994 115.753 114.554 0.342 0.000 2.824 45 T HA 0.635 4.985 4.350 0.001 0.000 0.282 45 T C -0.282 174.570 174.700 0.253 0.000 0.993 45 T CA -0.267 61.999 62.100 0.276 0.000 0.967 45 T CB 1.120 70.116 68.868 0.214 0.000 0.960 45 T HN 1.569 nan 8.240 nan 0.000 0.441 46 V N -0.316 119.752 119.914 0.257 0.000 3.074 46 V HA 1.092 5.212 4.120 0.001 0.000 0.314 46 V C -0.770 175.488 176.094 0.275 0.000 1.117 46 V CA -1.301 61.148 62.300 0.249 0.000 1.014 46 V CB 1.540 33.511 31.823 0.245 0.000 1.057 46 V HN 1.175 nan 8.190 nan 0.000 0.438 47 A N 1.211 124.187 122.820 0.260 0.000 2.594 47 A HA 0.938 5.258 4.320 0.001 0.000 0.295 47 A C -0.171 177.600 177.584 0.312 0.000 1.071 47 A CA -0.029 52.158 52.037 0.250 0.000 0.685 47 A CB 1.605 20.710 19.000 0.174 0.000 1.285 47 A HN 1.845 nan 8.150 nan 0.000 0.405 48 T N -1.325 113.359 114.554 0.218 0.000 2.893 48 T HA 0.403 4.754 4.350 0.001 0.000 0.281 48 T C 0.865 175.541 174.700 -0.040 0.000 1.027 48 T CA 0.075 62.200 62.100 0.043 0.000 0.953 48 T CB 0.377 69.237 68.868 -0.014 0.000 1.434 48 T HN 0.547 nan 8.240 nan 0.000 0.597 49 Q N 0.133 119.764 119.800 -0.281 0.000 2.369 49 Q HA 0.031 4.371 4.340 0.001 0.000 0.206 49 Q C 1.899 177.860 176.000 -0.066 0.000 0.963 49 Q CA 1.485 57.203 55.803 -0.142 0.000 0.894 49 Q CB -0.190 28.421 28.738 -0.213 0.000 0.965 49 Q HN 0.925 nan 8.270 nan 0.000 0.475 50 T N -4.084 110.429 114.554 -0.069 0.000 2.959 50 T HA 0.212 4.562 4.350 0.001 0.000 0.254 50 T C 0.479 175.138 174.700 -0.068 0.000 1.003 50 T CA -0.255 61.814 62.100 -0.053 0.000 0.950 50 T CB 0.573 69.410 68.868 -0.051 0.000 1.090 50 T HN -0.042 nan 8.240 nan 0.000 0.503 51 Q N 0.362 120.101 119.800 -0.102 0.000 2.418 51 Q HA 0.631 4.971 4.340 0.001 0.000 0.282 51 Q C -1.806 173.987 176.000 -0.345 0.000 1.044 51 Q CA -1.219 54.411 55.803 -0.288 0.000 0.813 51 Q CB 2.780 31.239 28.738 -0.465 0.000 1.428 51 Q HN 0.492 nan 8.270 nan 0.000 0.402 52 F N -0.585 118.991 119.950 -0.623 0.000 2.523 52 F HA 0.892 5.419 4.527 0.001 0.000 0.329 52 F C -1.414 173.789 175.800 -0.996 0.000 1.061 52 F CA -0.884 56.760 58.000 -0.592 0.000 0.967 52 F CB 1.087 39.881 39.000 -0.343 0.000 1.218 52 F HN 0.356 nan 8.300 nan 0.000 0.480 53 F N 0.926 120.766 119.950 -0.184 0.000 2.581 53 F HA 0.370 4.897 4.527 0.000 0.000 0.311 53 F C -0.331 175.357 175.800 -0.188 0.000 1.113 53 F CA -0.979 56.839 58.000 -0.303 0.000 0.935 53 F CB 1.392 40.292 39.000 -0.167 0.000 1.232 53 F HN 0.477 nan 8.300 nan 0.000 0.445 54 H N 1.703 120.818 119.070 0.075 0.000 2.562 54 H HA 0.621 5.177 4.556 0.001 0.000 0.352 54 H C -0.671 174.715 175.328 0.098 0.000 1.125 54 H CA -0.245 55.810 56.048 0.012 0.000 1.379 54 H CB 1.905 31.444 29.762 -0.373 0.000 1.464 54 H HN 0.321 nan 8.280 nan 0.000 0.563 55 V N 3.632 123.702 119.914 0.260 0.000 2.577 55 V HA 0.165 4.285 4.120 0.001 0.000 0.303 55 V C -0.084 176.039 176.094 0.048 0.000 1.042 55 V CA -1.018 61.346 62.300 0.107 0.000 0.872 55 V CB 1.984 33.854 31.823 0.079 0.000 0.998 55 V HN 0.614 nan 8.190 nan 0.000 0.423 56 K N 3.345 123.714 120.400 -0.051 0.000 2.285 56 K HA 0.498 4.818 4.320 0.001 0.000 0.286 56 K C -0.758 175.563 176.600 -0.464 0.000 1.072 56 K CA -0.422 55.709 56.287 -0.259 0.000 0.913 56 K CB 1.689 34.040 32.500 -0.248 0.000 1.067 56 K HN 0.475 nan 8.250 nan 0.000 0.479 57 V N 6.096 125.542 119.914 -0.779 0.000 2.270 57 V HA 0.089 4.210 4.120 0.001 0.000 0.263 57 V C 0.857 176.477 176.094 -0.790 0.000 1.066 57 V CA -0.336 61.378 62.300 -0.976 0.000 0.857 57 V CB 0.099 30.797 31.823 -1.875 0.000 1.099 57 V HN 0.725 nan 8.190 nan 0.000 0.476 58 L N 2.752 123.687 121.223 -0.480 0.000 2.660 58 L HA 0.282 4.622 4.340 0.001 0.000 0.238 58 L C 0.708 177.462 176.870 -0.193 0.000 1.161 58 L CA 0.280 54.935 54.840 -0.309 0.000 0.937 58 L CB -0.347 41.582 42.059 -0.217 0.000 1.122 58 L HN 0.606 nan 8.230 nan 0.000 0.435 59 N N -0.070 118.495 118.700 -0.224 0.000 2.609 59 N HA 0.053 4.793 4.740 0.001 0.000 0.268 59 N C 0.804 176.292 175.510 -0.036 0.000 1.106 59 N CA -0.178 52.815 53.050 -0.096 0.000 0.823 59 N CB 1.206 39.665 38.487 -0.046 0.000 1.263 59 N HN 0.042 nan 8.380 nan 0.000 0.533 60 T N -1.186 113.378 114.554 0.017 0.000 3.035 60 T HA -0.091 4.259 4.350 0.001 0.000 0.268 60 T C 1.391 176.179 174.700 0.147 0.000 1.109 60 T CA 1.042 63.237 62.100 0.159 0.000 1.119 60 T CB -0.277 68.644 68.868 0.088 0.000 0.900 60 T HN 0.377 nan 8.240 nan 0.000 0.503 61 S N 0.588 116.339 115.700 0.086 0.000 2.786 61 S HA 0.252 4.722 4.470 0.001 0.000 0.223 61 S C 1.177 175.847 174.600 0.116 0.000 0.956 61 S CA -0.332 57.913 58.200 0.076 0.000 0.961 61 S CB -0.861 62.365 63.200 0.043 0.000 0.784 61 S HN 0.583 nan 8.310 nan 0.000 0.519 62 L N -0.084 121.257 121.223 0.197 0.000 2.808 62 L HA 0.393 4.734 4.340 0.001 0.000 0.246 62 L C 2.030 179.152 176.870 0.419 0.000 1.153 62 L CA -0.199 54.818 54.840 0.295 0.000 0.956 62 L CB 0.090 42.368 42.059 0.364 0.000 1.270 62 L HN 0.199 nan 8.230 nan 0.000 0.528 63 K N 1.696 122.265 120.400 0.282 0.000 2.152 63 K HA -0.229 4.092 4.320 0.001 0.000 0.206 63 K C 1.756 178.410 176.600 0.089 0.000 1.048 63 K CA 2.126 58.461 56.287 0.080 0.000 0.933 63 K CB 0.138 32.550 32.500 -0.147 0.000 0.721 63 K HN 0.475 nan 8.250 nan 0.000 0.447 64 E N 0.470 120.724 120.200 0.089 0.000 2.072 64 E HA -0.139 4.211 4.350 0.001 0.000 0.191 64 E C 1.552 178.186 176.600 0.057 0.000 0.985 64 E CA 1.150 57.580 56.400 0.049 0.000 0.801 64 E CB -0.259 29.459 29.700 0.030 0.000 0.750 64 E HN 0.163 nan 8.360 nan 0.000 0.452 65 K N 0.133 120.587 120.400 0.091 0.000 2.209 65 K HA -0.065 4.255 4.320 0.001 0.000 0.204 65 K C 1.100 177.630 176.600 -0.117 0.000 1.048 65 K CA 0.846 57.120 56.287 -0.021 0.000 0.940 65 K CB -0.224 32.248 32.500 -0.046 0.000 0.729 65 K HN 0.240 nan 8.250 nan 0.000 0.451 66 F N 1.715 121.715 119.950 0.084 0.000 2.664 66 F HA 0.127 4.654 4.527 0.001 0.000 0.301 66 F C 0.624 176.443 175.800 0.031 0.000 1.126 66 F CA -0.483 57.584 58.000 0.111 0.000 1.373 66 F CB -0.412 38.773 39.000 0.309 0.000 1.042 66 F HN -0.047 nan 8.300 nan 0.000 0.535 67 N N 0.600 119.354 118.700 0.091 0.000 2.454 67 N HA 0.061 4.802 4.740 0.001 0.000 0.254 67 N C 0.760 176.288 175.510 0.030 0.000 1.228 67 N CA -0.013 53.057 53.050 0.034 0.000 0.900 67 N CB 0.662 39.149 38.487 0.000 0.000 1.089 67 N HN 0.282 nan 8.380 nan 0.000 0.449 68 G N 1.685 110.504 108.800 0.030 0.000 2.138 68 G HA2 -0.144 3.817 3.960 0.001 0.000 0.244 68 G HA3 -0.144 3.817 3.960 0.001 0.000 0.244 68 G C 0.506 175.405 174.900 -0.002 0.000 1.166 68 G CA 0.066 45.183 45.100 0.028 0.000 0.902 68 G HN 0.721 nan 8.290 nan 0.000 0.460 69 K N -0.017 120.378 120.400 -0.007 0.000 3.349 69 K HA -0.179 4.141 4.320 0.001 0.000 0.310 69 K C 0.608 177.159 176.600 -0.083 0.000 1.267 69 K CA 1.417 57.678 56.287 -0.043 0.000 0.920 69 K CB -1.530 30.947 32.500 -0.039 0.000 1.240 69 K HN 0.715 nan 8.250 nan 0.000 0.453 70 K N 1.022 121.374 120.400 -0.079 0.000 2.382 70 K HA 0.179 4.500 4.320 0.001 0.000 0.275 70 K C 0.578 177.084 176.600 -0.157 0.000 1.009 70 K CA -0.259 55.961 56.287 -0.112 0.000 0.970 70 K CB 0.536 32.974 32.500 -0.103 0.000 0.934 70 K HN -0.007 nan 8.250 nan 0.000 0.479 71 I N 6.243 126.705 120.570 -0.179 0.000 2.304 71 I HA 0.221 4.391 4.170 0.001 0.000 0.291 71 I C 0.573 176.603 176.117 -0.144 0.000 1.018 71 I CA -0.304 60.876 61.300 -0.201 0.000 1.260 71 I CB 0.096 37.937 38.000 -0.266 0.000 1.390 71 I HN 0.505 nan 8.210 nan 0.000 0.475 72 I N 4.562 125.044 120.570 -0.146 0.000 3.023 72 I HA 0.659 4.830 4.170 0.001 0.000 0.312 72 I C -0.762 175.304 176.117 -0.086 0.000 1.056 72 I CA -1.070 60.139 61.300 -0.151 0.000 1.033 72 I CB 2.539 40.361 38.000 -0.296 0.000 1.233 72 I HN 0.236 nan 8.210 nan 0.000 0.462 73 I N 3.228 123.756 120.570 -0.070 0.000 2.418 73 I HA 0.450 4.620 4.170 0.001 0.000 0.287 73 I C -0.753 175.348 176.117 -0.026 0.000 1.008 73 I CA -0.392 60.891 61.300 -0.027 0.000 1.104 73 I CB 1.950 39.950 38.000 -0.000 0.000 1.264 73 I HN 0.415 nan 8.210 nan 0.000 0.438 74 I N 5.611 126.166 120.570 -0.026 0.000 2.377 74 I HA 0.476 4.646 4.170 0.001 0.000 0.293 74 I C 0.143 176.338 176.117 0.130 0.000 0.987 74 I CA -0.114 61.191 61.300 0.007 0.000 1.185 74 I CB 1.888 39.818 38.000 -0.118 0.000 1.341 74 I HN 0.665 nan 8.210 nan 0.000 0.455 75 S N 2.565 118.381 115.700 0.193 0.000 2.651 75 S HA 0.476 4.947 4.470 0.001 0.000 0.279 75 S C -0.672 174.043 174.600 0.192 0.000 1.148 75 S CA -0.761 57.575 58.200 0.226 0.000 0.837 75 S CB 1.962 65.224 63.200 0.104 0.000 1.138 75 S HN 0.699 nan 8.310 nan 0.000 0.478 76 D N 0.200 120.634 120.400 0.057 0.000 2.708 76 D HA -0.144 4.496 4.640 0.001 0.000 0.236 76 D C -0.366 175.957 176.300 0.038 0.000 1.146 76 D CA 1.611 55.607 54.000 -0.007 0.000 0.662 76 D CB -2.015 38.796 40.800 0.019 0.000 1.059 76 D HN 0.706 nan 8.370 nan 0.000 0.428 77 Y N -1.884 118.418 120.300 0.003 0.000 2.453 77 Y HA 0.701 5.251 4.550 0.001 0.000 0.326 77 Y C 0.247 176.162 175.900 0.026 0.000 1.186 77 Y CA -1.486 56.619 58.100 0.008 0.000 1.200 77 Y CB 0.905 39.358 38.460 -0.011 0.000 1.247 77 Y HN -0.079 nan 8.280 nan 0.000 0.482 78 L N 2.294 123.637 121.223 0.201 0.000 2.325 78 L HA 0.445 4.785 4.340 0.001 0.000 0.279 78 L C -0.295 176.748 176.870 0.288 0.000 1.054 78 L CA -0.652 54.308 54.840 0.200 0.000 0.804 78 L CB 1.579 43.827 42.059 0.315 0.000 1.200 78 L HN 0.777 nan 8.230 nan 0.000 0.436 79 E N 3.169 123.505 120.200 0.227 0.000 2.165 79 E HA 0.493 4.843 4.350 0.001 0.000 0.266 79 E C -1.796 174.951 176.600 0.244 0.000 0.889 79 E CA -0.517 55.992 56.400 0.182 0.000 0.756 79 E CB 1.288 31.086 29.700 0.164 0.000 1.131 79 E HN 0.453 nan 8.360 nan 0.000 0.411 80 Y N 0.668 121.030 120.300 0.104 0.000 2.641 80 Y HA 0.326 4.877 4.550 0.000 0.000 0.333 80 Y C -0.557 175.413 175.900 0.116 0.000 1.174 80 Y CA -1.309 56.847 58.100 0.092 0.000 1.057 80 Y CB 0.731 39.237 38.460 0.076 0.000 1.322 80 Y HN 0.381 nan 8.280 nan 0.000 0.457 81 D N 1.051 121.572 120.400 0.201 0.000 2.811 81 D HA -0.210 4.430 4.640 0.001 0.000 0.231 81 D C 0.168 176.521 176.300 0.088 0.000 1.157 81 D CA 1.692 55.777 54.000 0.142 0.000 0.716 81 D CB -1.391 39.506 40.800 0.161 0.000 1.077 81 D HN 0.882 nan 8.370 nan 0.000 0.428 82 S N -2.471 113.275 115.700 0.077 0.000 3.521 82 S HA -0.223 4.247 4.470 0.001 0.000 0.362 82 S C 0.340 174.988 174.600 0.080 0.000 1.044 82 S CA 1.314 59.559 58.200 0.075 0.000 1.091 82 S CB -1.356 61.889 63.200 0.075 0.000 0.908 82 S HN 0.607 nan 8.310 nan 0.000 0.473 83 L N -3.021 118.210 121.223 0.013 0.000 2.322 83 L HA 0.909 5.249 4.340 0.001 0.000 0.252 83 L C -0.468 176.357 176.870 -0.076 0.000 1.055 83 L CA -1.229 53.626 54.840 0.025 0.000 0.849 83 L CB 0.887 42.991 42.059 0.075 0.000 1.446 83 L HN 0.020 nan 8.230 nan 0.000 0.416 84 L N 0.460 121.657 121.223 -0.043 0.000 2.342 84 L HA 0.680 5.020 4.340 0.001 0.000 0.271 84 L C -0.478 176.360 176.870 -0.053 0.000 1.008 84 L CA -0.447 54.361 54.840 -0.053 0.000 0.818 84 L CB 1.953 43.911 42.059 -0.169 0.000 1.296 84 L HN 0.813 nan 8.230 nan 0.000 0.427 85 E N 2.089 122.305 120.200 0.027 0.000 2.191 85 E HA 0.445 4.796 4.350 0.001 0.000 0.263 85 E C -1.755 174.882 176.600 0.062 0.000 0.881 85 E CA -0.609 55.806 56.400 0.026 0.000 0.757 85 E CB 2.249 32.040 29.700 0.151 0.000 1.147 85 E HN 0.329 nan 8.360 nan 0.000 0.414 86 V N 5.790 125.682 119.914 -0.037 0.000 2.328 86 V HA 0.262 4.382 4.120 0.001 0.000 0.278 86 V C -0.038 176.015 176.094 -0.069 0.000 1.021 86 V CA -0.646 61.647 62.300 -0.011 0.000 0.838 86 V CB 0.661 32.471 31.823 -0.021 0.000 0.999 86 V HN 0.730 nan 8.190 nan 0.000 0.447 87 N N 3.315 122.009 118.700 -0.009 0.000 3.100 87 N HA 0.379 5.119 4.740 0.001 0.000 0.344 87 N C 0.713 176.221 175.510 -0.004 0.000 1.413 87 N CA -0.867 52.168 53.050 -0.025 0.000 0.752 87 N CB 0.559 39.046 38.487 0.000 0.000 1.519 87 N HN 0.174 nan 8.380 nan 0.000 0.620 88 E N -0.124 120.075 120.200 -0.002 0.000 2.160 88 E HA -0.149 4.201 4.350 0.001 0.000 0.195 88 E C 0.584 177.193 176.600 0.015 0.000 0.991 88 E CA 1.188 57.591 56.400 0.005 0.000 0.810 88 E CB -0.187 29.515 29.700 0.003 0.000 0.742 88 E HN 0.596 nan 8.360 nan 0.000 0.466 89 E N 0.623 120.835 120.200 0.019 0.000 2.481 89 E HA 0.069 4.419 4.350 0.001 0.000 0.195 89 E C 0.517 177.137 176.600 0.032 0.000 1.047 89 E CA 0.069 56.481 56.400 0.021 0.000 0.867 89 E CB 0.097 29.807 29.700 0.017 0.000 0.858 89 E HN -0.036 nan 8.360 nan 0.000 0.513 90 S N 0.648 116.376 115.700 0.046 0.000 2.632 90 S HA 0.340 4.810 4.470 0.001 0.000 0.271 90 S C 0.219 174.858 174.600 0.066 0.000 1.260 90 S CA -0.323 57.920 58.200 0.071 0.000 1.010 90 S CB 1.369 64.628 63.200 0.099 0.000 0.965 90 S HN -0.047 nan 8.310 nan 0.000 0.534 91 T N 2.084 116.683 114.554 0.076 0.000 2.779 91 T HA 0.548 4.898 4.350 0.001 0.000 0.280 91 T C -0.822 173.921 174.700 0.072 0.000 0.987 91 T CA -0.451 61.687 62.100 0.063 0.000 0.966 91 T CB 0.902 69.800 68.868 0.050 0.000 0.933 91 T HN 0.316 nan 8.240 nan 0.000 0.442 92 V N 3.640 123.591 119.914 0.062 0.000 2.483 92 V HA 0.693 4.814 4.120 0.001 0.000 0.297 92 V C -0.129 175.970 176.094 0.009 0.000 1.027 92 V CA -0.862 61.460 62.300 0.037 0.000 0.855 92 V CB 1.791 33.660 31.823 0.077 0.000 0.995 92 V HN 1.043 nan 8.190 nan 0.000 0.424 93 S N 2.505 118.195 115.700 -0.016 0.000 2.599 93 S HA 0.673 5.144 4.470 0.001 0.000 0.294 93 S C -0.718 173.853 174.600 -0.048 0.000 1.094 93 S CA -0.991 57.197 58.200 -0.021 0.000 0.931 93 S CB 1.971 65.167 63.200 -0.006 0.000 1.093 93 S HN 0.659 nan 8.310 nan 0.000 0.488 94 E N 1.092 121.266 120.200 -0.044 0.000 2.324 94 E HA 0.460 4.810 4.350 0.001 0.000 0.271 94 E C 0.388 176.963 176.600 -0.041 0.000 1.028 94 E CA -0.294 56.072 56.400 -0.056 0.000 0.890 94 E CB 0.842 30.514 29.700 -0.047 0.000 1.004 94 E HN 0.776 nan 8.360 nan 0.000 0.431 95 A N 3.053 125.844 122.820 -0.048 0.000 2.406 95 A HA 0.441 4.762 4.320 0.001 0.000 0.243 95 A C 0.698 178.267 177.584 -0.025 0.000 1.082 95 A CA 0.172 52.193 52.037 -0.027 0.000 0.786 95 A CB 0.440 19.427 19.000 -0.021 0.000 1.029 95 A HN 0.672 nan 8.150 nan 0.000 0.495 96 G N -0.273 108.521 108.800 -0.010 0.000 2.616 96 G HA2 0.433 4.393 3.960 0.001 0.000 0.268 96 G HA3 0.433 4.393 3.960 0.001 0.000 0.268 96 G C -1.580 173.312 174.900 -0.013 0.000 1.213 96 G CA -0.774 44.321 45.100 -0.009 0.000 0.926 96 G HN 0.459 nan 8.290 nan 0.000 0.523 97 P HA -0.091 nan 4.420 nan 0.000 0.219 97 P C 1.382 178.679 177.300 -0.006 0.000 1.146 97 P CA 0.900 63.992 63.100 -0.013 0.000 0.808 97 P CB 0.271 31.966 31.700 -0.009 0.000 0.779 98 N N -1.074 117.629 118.700 0.004 0.000 2.424 98 N HA -0.016 4.724 4.740 0.001 0.000 0.178 98 N C 0.451 175.979 175.510 0.030 0.000 1.060 98 N CA 0.513 53.572 53.050 0.015 0.000 0.901 98 N CB -0.169 38.328 38.487 0.016 0.000 0.979 98 N HN 0.354 nan 8.380 nan 0.000 0.451 99 Q N 0.546 120.363 119.800 0.030 0.000 2.835 99 Q HA 0.257 4.597 4.340 0.001 0.000 0.235 99 Q C -0.696 175.329 176.000 0.042 0.000 1.313 99 Q CA 0.168 56.009 55.803 0.064 0.000 1.053 99 Q CB 0.351 29.127 28.738 0.062 0.000 1.443 99 Q HN -0.116 nan 8.270 nan 0.000 0.576 100 T N 2.229 116.820 114.554 0.061 0.000 2.861 100 T HA 0.727 5.077 4.350 0.001 0.000 0.287 100 T C -0.991 173.773 174.700 0.107 0.000 1.003 100 T CA -0.539 61.545 62.100 -0.026 0.000 0.977 100 T CB 0.708 69.560 68.868 -0.027 0.000 0.996 100 T HN 0.433 nan 8.240 nan 0.000 0.448 101 F N -0.094 119.855 119.950 -0.002 0.000 2.741 101 F HA 0.867 5.394 4.527 0.001 0.000 0.313 101 F C -1.170 174.630 175.800 0.001 0.000 1.153 101 F CA -1.393 56.607 58.000 0.001 0.000 0.931 101 F CB 1.003 40.005 39.000 0.004 0.000 1.335 101 F HN 0.228 nan 8.300 nan 0.000 0.460 102 E N 0.891 121.265 120.200 0.291 0.000 2.191 102 E HA 0.592 4.942 4.350 0.001 0.000 0.274 102 E C -1.155 175.630 176.600 0.308 0.000 0.948 102 E CA -0.866 55.651 56.400 0.195 0.000 0.802 102 E CB 2.112 31.869 29.700 0.095 0.000 1.137 102 E HN 0.612 nan 8.360 nan 0.000 0.397 103 V N 5.914 125.964 119.914 0.226 0.000 2.455 103 V HA 0.214 4.335 4.120 0.001 0.000 0.273 103 V C -1.863 174.282 176.094 0.085 0.000 1.045 103 V CA -1.427 60.978 62.300 0.177 0.000 0.976 103 V CB 0.520 32.431 31.823 0.147 0.000 0.993 103 V HN 0.640 nan 8.190 nan 0.000 0.475 104 P HA 0.126 nan 4.420 nan 0.000 0.269 104 P C 0.581 177.886 177.300 0.009 0.000 1.215 104 P CA -0.225 62.892 63.100 0.028 0.000 0.780 104 P CB 0.687 32.397 31.700 0.016 0.000 0.898 105 N N 2.191 120.891 118.700 -0.001 0.000 2.137 105 N HA -0.188 4.553 4.740 0.001 0.000 0.190 105 N C 1.603 177.095 175.510 -0.029 0.000 1.017 105 N CA 1.608 54.648 53.050 -0.015 0.000 0.859 105 N CB -0.338 38.140 38.487 -0.015 0.000 1.002 105 N HN 0.616 nan 8.380 nan 0.000 0.428 106 K N 0.609 120.995 120.400 -0.023 0.000 2.057 106 K HA -0.069 4.251 4.320 0.001 0.000 0.207 106 K C 1.779 178.354 176.600 -0.041 0.000 1.049 106 K CA 1.037 57.306 56.287 -0.030 0.000 0.931 106 K CB -0.172 32.317 32.500 -0.018 0.000 0.714 106 K HN 0.009 nan 8.250 nan 0.000 0.440 107 I N 2.037 122.591 120.570 -0.028 0.000 2.202 107 I HA -0.183 3.987 4.170 0.001 0.000 0.242 107 I C 2.583 178.637 176.117 -0.105 0.000 1.091 107 I CA 1.113 62.397 61.300 -0.026 0.000 1.368 107 I CB -0.902 37.107 38.000 0.015 0.000 1.058 107 I HN 0.180 nan 8.210 nan 0.000 0.410 108 I N 1.187 121.708 120.570 -0.082 0.000 2.208 108 I HA -0.338 3.832 4.170 0.001 0.000 0.245 108 I C 2.243 178.260 176.117 -0.165 0.000 1.097 108 I CA 1.288 62.520 61.300 -0.113 0.000 1.363 108 I CB -0.451 37.515 38.000 -0.057 0.000 1.051 108 I HN 0.302 nan 8.210 nan 0.000 0.413 109 N N 0.866 119.487 118.700 -0.131 0.000 2.106 109 N HA -0.126 4.614 4.740 0.001 0.000 0.188 109 N C 1.902 177.292 175.510 -0.199 0.000 1.029 109 N CA 1.153 54.121 53.050 -0.136 0.000 0.848 109 N CB -0.368 38.066 38.487 -0.088 0.000 1.007 109 N HN 0.306 nan 8.380 nan 0.000 0.423 110 R N 0.806 121.182 120.500 -0.206 0.000 2.096 110 R HA -0.067 4.273 4.340 0.001 0.000 0.240 110 R C 2.154 178.067 176.300 -0.645 0.000 1.139 110 R CA 1.535 57.485 56.100 -0.250 0.000 0.952 110 R CB -0.407 29.847 30.300 -0.076 0.000 0.854 110 R HN 0.212 nan 8.270 nan 0.000 0.436 111 A N 1.172 123.378 122.820 -1.024 0.000 1.978 111 A HA -0.186 4.134 4.320 0.001 0.000 0.220 111 A C 1.699 178.838 177.584 -0.742 0.000 1.170 111 A CA 1.464 52.531 52.037 -1.617 0.000 0.636 111 A CB -0.173 18.231 19.000 -0.992 0.000 0.810 111 A HN 0.258 nan 8.150 nan 0.000 0.448 112 K N 0.231 120.378 120.400 -0.423 0.000 2.393 112 K HA 0.045 4.365 4.320 0.001 0.000 0.193 112 K C 0.327 176.805 176.600 -0.205 0.000 1.026 112 K CA 0.274 56.416 56.287 -0.241 0.000 1.064 112 K CB 0.179 32.576 32.500 -0.171 0.000 0.833 112 K HN 0.834 nan 8.250 nan 0.000 0.521 113 E N 1.261 121.336 120.200 -0.208 0.000 2.373 113 E HA 0.117 4.467 4.350 0.001 0.000 0.263 113 E C -0.822 175.695 176.600 -0.137 0.000 1.073 113 E CA -0.166 56.143 56.400 -0.151 0.000 0.894 113 E CB 0.972 30.605 29.700 -0.113 0.000 1.008 113 E HN -0.251 nan 8.360 nan 0.000 0.420 114 T N 3.097 117.547 114.554 -0.173 0.000 2.807 114 T HA 0.318 4.668 4.350 0.001 0.000 0.279 114 T C 0.209 174.831 174.700 -0.130 0.000 0.993 114 T CA -0.709 61.253 62.100 -0.231 0.000 0.970 114 T CB 0.735 69.297 68.868 -0.510 0.000 0.950 114 T HN 0.359 nan 8.240 nan 0.000 0.441 115 L N 2.994 124.197 121.223 -0.033 0.000 2.461 115 L HA 0.270 4.610 4.340 0.001 0.000 0.272 115 L C 1.031 177.937 176.870 0.059 0.000 1.197 115 L CA -0.563 54.294 54.840 0.028 0.000 0.836 115 L CB 0.369 42.470 42.059 0.071 0.000 1.105 115 L HN 0.404 nan 8.230 nan 0.000 0.477 116 K N 2.765 123.190 120.400 0.041 0.000 2.295 116 K HA 0.109 4.429 4.320 0.001 0.000 0.270 116 K C 1.069 177.701 176.600 0.053 0.000 1.011 116 K CA -0.161 56.157 56.287 0.052 0.000 0.953 116 K CB 1.154 33.669 32.500 0.025 0.000 0.956 116 K HN 0.502 nan 8.250 nan 0.000 0.477 117 I N 1.712 122.307 120.570 0.042 0.000 2.286 117 I HA -0.323 3.848 4.170 0.001 0.000 0.248 117 I C 2.113 178.152 176.117 -0.130 0.000 1.115 117 I CA 1.431 62.676 61.300 -0.092 0.000 1.392 117 I CB -0.310 37.623 38.000 -0.112 0.000 1.065 117 I HN 0.711 nan 8.210 nan 0.000 0.418 118 D N 1.404 121.811 120.400 0.011 0.000 2.149 118 D HA -0.221 4.419 4.640 0.001 0.000 0.198 118 D C 1.996 178.331 176.300 0.059 0.000 0.990 118 D CA 1.545 55.594 54.000 0.083 0.000 0.839 118 D CB -0.502 40.343 40.800 0.074 0.000 0.948 118 D HN 0.306 nan 8.370 nan 0.000 0.460 119 I N 0.639 121.225 120.570 0.026 0.000 2.252 119 I HA -0.169 4.001 4.170 0.001 0.000 0.245 119 I C 2.675 178.801 176.117 0.015 0.000 1.102 119 I CA 0.629 61.946 61.300 0.028 0.000 1.385 119 I CB -0.290 37.727 38.000 0.028 0.000 1.064 119 I HN -0.037 nan 8.210 nan 0.000 0.414 120 L N -0.577 120.624 121.223 -0.037 0.000 2.083 120 L HA -0.239 4.101 4.340 0.001 0.000 0.209 120 L C 2.402 179.230 176.870 -0.070 0.000 1.083 120 L CA 1.074 55.868 54.840 -0.076 0.000 0.752 120 L CB -0.875 41.095 42.059 -0.149 0.000 0.899 120 L HN 0.359 nan 8.230 nan 0.000 0.433 121 H N 0.279 119.352 119.070 0.004 0.000 2.543 121 H HA -0.057 4.499 4.556 0.001 0.000 0.286 121 H C 1.601 176.933 175.328 0.006 0.000 1.037 121 H CA 0.934 56.981 56.048 -0.001 0.000 1.250 121 H CB 0.124 29.882 29.762 -0.007 0.000 1.373 121 H HN 0.368 nan 8.280 nan 0.000 0.580 122 K N 0.317 120.785 120.400 0.113 0.000 2.358 122 K HA 0.105 4.425 4.320 0.001 0.000 0.200 122 K C 0.562 177.195 176.600 0.055 0.000 1.030 122 K CA -0.119 56.212 56.287 0.075 0.000 1.097 122 K CB 1.001 33.537 32.500 0.060 0.000 0.862 122 K HN 0.240 nan 8.250 nan 0.000 0.534 123 Q N 0.695 120.526 119.800 0.052 0.000 2.368 123 Q HA 0.264 4.604 4.340 0.001 0.000 0.237 123 Q C -0.287 175.742 176.000 0.047 0.000 0.987 123 Q CA -0.217 55.614 55.803 0.046 0.000 0.896 123 Q CB 1.221 29.985 28.738 0.043 0.000 1.241 123 Q HN 0.149 nan 8.270 nan 0.000 0.485 124 A N 1.673 124.521 122.820 0.046 0.000 2.440 124 A HA 0.139 4.459 4.320 0.001 0.000 0.251 124 A C 0.252 177.865 177.584 0.048 0.000 1.089 124 A CA -0.071 51.993 52.037 0.045 0.000 0.779 124 A CB 0.507 19.533 19.000 0.043 0.000 1.022 124 A HN 0.640 nan 8.150 nan 0.000 0.492 125 S N 1.466 117.192 115.700 0.045 0.000 2.558 125 S HA 0.386 4.856 4.470 0.001 0.000 0.293 125 S C 1.489 176.118 174.600 0.049 0.000 1.292 125 S CA 1.283 59.510 58.200 0.045 0.000 1.063 125 S CB -0.083 63.140 63.200 0.039 0.000 0.831 125 S HN 2.444 nan 8.310 nan 0.000 0.499 126 G N 4.304 113.136 108.800 0.054 0.000 2.232 126 G HA2 -0.221 3.739 3.960 0.001 0.000 0.226 126 G HA3 -0.221 3.739 3.960 0.001 0.000 0.226 126 G C 0.044 174.988 174.900 0.075 0.000 0.996 126 G CA -0.053 45.083 45.100 0.061 0.000 0.626 126 G HN 0.723 nan 8.290 nan 0.000 0.509 127 N N 1.056 119.800 118.700 0.074 0.000 2.416 127 N HA 0.397 5.137 4.740 0.001 0.000 0.246 127 N C 0.476 176.046 175.510 0.099 0.000 1.260 127 N CA 0.091 53.194 53.050 0.088 0.000 0.897 127 N CB 0.520 39.056 38.487 0.082 0.000 1.110 127 N HN 0.230 nan 8.380 nan 0.000 0.439 128 I N 1.470 122.115 120.570 0.124 0.000 2.385 128 I HA 0.272 4.442 4.170 0.001 0.000 0.294 128 I C -0.064 176.147 176.117 0.157 0.000 0.988 128 I CA -0.571 60.809 61.300 0.132 0.000 1.265 128 I CB 1.130 39.232 38.000 0.171 0.000 1.388 128 I HN 0.041 nan 8.210 nan 0.000 0.480 129 V N 7.484 127.460 119.914 0.102 0.000 2.531 129 V HA 0.424 4.544 4.120 0.001 0.000 0.301 129 V C -0.893 175.199 176.094 -0.004 0.000 1.034 129 V CA -0.692 61.679 62.300 0.119 0.000 0.865 129 V CB 1.845 33.720 31.823 0.086 0.000 0.995 129 V HN 0.485 nan 8.190 nan 0.000 0.424 130 Y N 1.997 122.274 120.300 -0.038 0.000 2.509 130 Y HA 0.906 5.457 4.550 0.001 0.000 0.341 130 Y C 0.702 176.525 175.900 -0.128 0.000 1.038 130 Y CA -0.273 57.724 58.100 -0.171 0.000 1.089 130 Y CB 2.640 40.862 38.460 -0.397 0.000 1.241 130 Y HN 0.859 nan 8.280 nan 0.000 0.468 131 G N -0.014 108.723 108.800 -0.105 0.000 2.325 131 G HA2 0.405 4.365 3.960 0.001 0.000 0.297 131 G HA3 0.405 4.365 3.960 0.001 0.000 0.297 131 G C -2.490 172.094 174.900 -0.527 0.000 1.448 131 G CA -0.854 44.037 45.100 -0.349 0.000 0.838 131 G HN 0.441 nan 8.290 nan 0.000 0.579 132 V N 0.839 120.302 119.914 -0.752 0.000 2.384 132 V HA 0.804 4.924 4.120 0.001 0.000 0.287 132 V C -0.612 175.024 176.094 -0.762 0.000 1.020 132 V CA -0.304 61.667 62.300 -0.548 0.000 0.850 132 V CB 0.522 32.145 31.823 -0.333 0.000 0.987 132 V HN 0.591 nan 8.190 nan 0.000 0.436 136 H N 3.179 122.265 119.070 0.026 0.000 2.370 136 H HA 0.411 4.968 4.556 0.001 0.000 0.304 136 H C -0.088 175.251 175.328 0.018 0.000 1.055 136 H CA 1.727 57.786 56.048 0.019 0.000 1.373 136 H CB 0.547 30.317 29.762 0.014 0.000 1.423 136 H HN 0.607 nan 8.280 nan 0.000 0.533 137 K N -0.849 119.537 120.400 -0.024 0.000 2.625 137 K HA 0.282 4.602 4.320 0.001 0.000 0.284 137 K C -1.886 174.708 176.600 -0.011 0.000 0.984 137 K CA -0.973 55.261 56.287 -0.088 0.000 0.865 137 K CB 1.470 33.866 32.500 -0.173 0.000 1.468 137 K HN 0.213 nan 8.250 nan 0.000 0.407 138 K N 0.295 120.669 120.400 -0.043 0.000 2.422 138 K HA 0.652 4.972 4.320 0.001 0.000 0.251 138 K C -1.297 175.239 176.600 -0.107 0.000 0.933 138 K CA -0.785 55.447 56.287 -0.091 0.000 0.798 138 K CB 2.211 34.654 32.500 -0.096 0.000 1.238 138 K HN 0.533 nan 8.250 nan 0.000 0.428 139 T N 1.875 116.344 114.554 -0.141 0.000 2.833 139 T HA 0.234 4.584 4.350 0.001 0.000 0.297 139 T C -0.653 173.974 174.700 -0.121 0.000 1.015 139 T CA -0.700 61.340 62.100 -0.100 0.000 0.963 139 T CB 1.099 69.927 68.868 -0.067 0.000 0.955 139 T HN 0.392 nan 8.240 nan 0.000 0.449 140 V N 5.764 125.625 119.914 -0.090 0.000 2.408 140 V HA 0.302 4.422 4.120 0.001 0.000 0.267 140 V C 0.355 176.466 176.094 0.029 0.000 1.047 140 V CA -0.666 61.605 62.300 -0.047 0.000 0.937 140 V CB 0.297 32.078 31.823 -0.070 0.000 0.999 140 V HN 0.744 nan 8.190 nan 0.000 0.472 141 N N 3.056 121.805 118.700 0.080 0.000 2.717 141 N HA 0.234 4.975 4.740 0.001 0.000 0.314 141 N C 1.062 176.623 175.510 0.085 0.000 1.324 141 N CA -0.743 52.339 53.050 0.052 0.000 0.902 141 N CB 0.532 39.023 38.487 0.008 0.000 1.126 141 N HN 0.546 nan 8.380 nan 0.000 0.579 142 Q N 0.403 120.206 119.800 0.004 0.000 2.084 142 Q HA -0.030 4.310 4.340 0.001 0.000 0.202 142 Q C 0.507 176.395 176.000 -0.186 0.000 0.978 142 Q CA 1.635 57.421 55.803 -0.029 0.000 0.844 142 Q CB 0.215 28.932 28.738 -0.035 0.000 0.898 142 Q HN 0.407 nan 8.270 nan 0.000 0.426 143 K N -0.695 119.529 120.400 -0.293 0.000 2.464 143 K HA 0.102 4.423 4.320 0.001 0.000 0.206 143 K C 0.176 176.423 176.600 -0.588 0.000 1.186 143 K CA 0.487 56.490 56.287 -0.474 0.000 0.990 143 K CB 1.409 33.783 32.500 -0.209 0.000 1.003 143 K HN 0.187 nan 8.250 nan 0.000 0.562 144 T N -0.790 113.589 114.554 -0.293 0.000 2.893 144 T HA 0.447 4.797 4.350 0.001 0.000 0.291 144 T C -0.306 174.491 174.700 0.161 0.000 1.028 144 T CA -0.644 61.439 62.100 -0.028 0.000 0.995 144 T CB 2.386 71.244 68.868 -0.017 0.000 1.051 144 T HN -0.239 nan 8.240 nan 0.000 0.470 145 T N 3.137 117.780 114.554 0.148 0.000 2.807 145 T HA 0.525 4.876 4.350 0.001 0.000 0.279 145 T C -0.348 174.176 174.700 -0.294 0.000 0.993 145 T CA -0.767 61.239 62.100 -0.156 0.000 0.970 145 T CB 0.731 69.329 68.868 -0.450 0.000 0.950 145 T HN 0.564 nan 8.240 nan 0.000 0.441 146 I N 3.913 124.312 120.570 -0.284 0.000 2.297 146 I HA 0.264 4.434 4.170 0.001 0.000 0.291 146 I C -0.626 175.319 176.117 -0.287 0.000 1.033 146 I CA -1.044 60.144 61.300 -0.188 0.000 1.253 146 I CB -0.141 37.813 38.000 -0.076 0.000 1.396 146 I HN 0.641 nan 8.210 nan 0.000 0.476 147 Y N 4.037 124.334 120.300 -0.004 0.000 2.367 147 Y HA 0.306 4.856 4.550 0.001 0.000 0.342 147 Y C 0.864 176.743 175.900 -0.036 0.000 0.979 147 Y CA -0.571 57.512 58.100 -0.027 0.000 1.161 147 Y CB 0.767 39.194 38.460 -0.055 0.000 1.155 147 Y HN 0.504 nan 8.280 nan 0.000 0.503 148 E N 5.394 125.659 120.200 0.109 0.000 2.152 148 E HA 0.371 4.721 4.350 0.001 0.000 0.285 148 E C -0.742 175.915 176.600 0.094 0.000 1.043 148 E CA -0.452 56.003 56.400 0.090 0.000 0.839 148 E CB 0.445 30.224 29.700 0.131 0.000 1.069 148 E HN 0.685 nan 8.360 nan 0.000 0.399 149 I N 1.260 121.833 120.570 0.005 0.000 2.707 149 I HA 0.502 4.672 4.170 0.001 0.000 0.309 149 I C -0.638 175.468 176.117 -0.018 0.000 1.001 149 I CA -0.849 60.439 61.300 -0.020 0.000 1.129 149 I CB 1.649 39.548 38.000 -0.168 0.000 1.308 149 I HN 0.466 nan 8.210 nan 0.000 0.466 150 Q N 1.916 121.736 119.800 0.033 0.000 2.482 150 Q HA 0.621 4.961 4.340 0.001 0.000 0.286 150 Q C -2.118 173.922 176.000 0.067 0.000 1.007 150 Q CA -0.900 54.914 55.803 0.018 0.000 0.801 150 Q CB 2.531 31.247 28.738 -0.036 0.000 1.455 150 Q HN 0.794 nan 8.270 nan 0.000 0.398 151 D N -0.203 120.227 120.400 0.050 0.000 2.837 151 D HA 0.159 4.799 4.640 0.001 0.000 0.294 151 D C 0.085 176.395 176.300 0.018 0.000 1.158 151 D CA -0.255 53.772 54.000 0.046 0.000 1.073 151 D CB 0.052 40.892 40.800 0.066 0.000 1.419 151 D HN 0.607 nan 8.370 nan 0.000 0.584 152 D N -0.653 119.754 120.400 0.012 0.000 2.310 152 D HA -0.141 4.500 4.640 0.001 0.000 0.212 152 D C 1.007 177.311 176.300 0.006 0.000 0.965 152 D CA 0.729 54.731 54.000 0.004 0.000 0.879 152 D CB -0.047 40.753 40.800 0.001 0.000 0.921 152 D HN 0.351 nan 8.370 nan 0.000 0.510 153 R N -0.642 119.867 120.500 0.014 0.000 2.437 153 R HA 0.478 4.818 4.340 0.001 0.000 0.257 153 R C 0.643 176.962 176.300 0.032 0.000 0.927 153 R CA 0.261 56.373 56.100 0.020 0.000 1.078 153 R CB 1.550 31.864 30.300 0.022 0.000 1.161 153 R HN 0.225 nan 8.270 nan 0.000 0.529 154 G N 0.102 108.918 108.800 0.026 0.000 2.324 154 G HA2 0.164 4.125 3.960 0.001 0.000 0.293 154 G HA3 0.164 4.125 3.960 0.001 0.000 0.293 154 G C -1.669 173.242 174.900 0.019 0.000 1.297 154 G CA -0.889 44.237 45.100 0.044 0.000 0.853 154 G HN -0.028 nan 8.290 nan 0.000 0.535 158 V N 1.237 121.160 119.914 0.016 0.000 2.448 158 V HA 0.525 4.645 4.120 0.001 0.000 0.295 158 V C -0.007 176.213 176.094 0.210 0.000 1.025 158 V CA -0.788 61.552 62.300 0.065 0.000 0.859 158 V CB 1.817 33.613 31.823 -0.045 0.000 0.988 158 V HN 0.381 nan 8.190 nan 0.000 0.431 159 V N 3.865 123.911 119.914 0.221 0.000 2.370 159 V HA 0.731 4.851 4.120 0.001 0.000 0.279 159 V C 0.748 177.019 176.094 0.294 0.000 1.029 159 V CA -0.177 62.239 62.300 0.192 0.000 0.870 159 V CB 1.485 33.374 31.823 0.111 0.000 0.984 159 V HN 0.976 nan 8.190 nan 0.000 0.451 160 G N 3.009 111.993 108.800 0.306 0.000 2.557 160 G HA2 0.662 4.622 3.960 0.001 0.000 0.310 160 G HA3 0.662 4.622 3.960 0.001 0.000 0.310 160 G C -0.214 174.829 174.900 0.238 0.000 1.328 160 G CA -0.252 45.069 45.100 0.368 0.000 0.945 160 G HN 0.759 nan 8.290 nan 0.000 0.494 161 T N -0.577 114.068 114.554 0.153 0.000 2.927 161 T HA 0.841 5.191 4.350 0.001 0.000 0.286 161 T C 1.158 175.937 174.700 0.131 0.000 1.040 161 T CA 0.344 62.508 62.100 0.106 0.000 1.010 161 T CB 1.480 70.367 68.868 0.032 0.000 1.177 161 T HN 2.128 nan 8.240 nan 0.000 0.546 162 G N 1.553 110.420 108.800 0.113 0.000 2.611 162 G HA2 -0.360 3.601 3.960 0.001 0.000 0.301 162 G HA3 -0.360 3.601 3.960 0.001 0.000 0.301 162 G C 1.069 176.085 174.900 0.193 0.000 1.233 162 G CA 0.917 46.100 45.100 0.138 0.000 0.993 162 G HN 1.230 nan 8.290 nan 0.000 0.553 163 Q N -0.075 119.849 119.800 0.207 0.000 2.368 163 Q HA -0.080 4.260 4.340 0.001 0.000 0.210 163 Q C 2.352 178.457 176.000 0.175 0.000 0.982 163 Q CA 2.458 58.396 55.803 0.224 0.000 0.884 163 Q CB -0.758 28.169 28.738 0.314 0.000 0.933 163 Q HN 0.701 nan 8.270 nan 0.000 0.460 164 C N 0.948 120.350 119.300 0.170 0.000 2.791 164 C HA 0.201 4.661 4.460 0.001 0.000 0.270 164 C C 0.746 175.926 174.990 0.317 0.000 1.257 164 C CA -0.555 58.577 59.018 0.191 0.000 1.699 164 C CB -1.789 26.063 27.740 0.187 0.000 1.904 164 C HN 0.524 nan 8.230 nan 0.000 0.603 165 H N 1.433 120.605 119.070 0.170 0.000 2.562 165 H HA 0.333 4.890 4.556 0.000 0.000 0.314 165 H C 0.619 176.028 175.328 0.134 0.000 1.079 165 H CA 0.598 56.731 56.048 0.141 0.000 1.349 165 H CB 0.162 29.972 29.762 0.080 0.000 1.432 165 H HN 0.108 nan 8.280 nan 0.000 0.479 166 N N 3.217 121.665 118.700 -0.420 0.000 2.754 166 N HA -0.201 4.539 4.740 0.001 0.000 0.248 166 N C -1.213 174.248 175.510 -0.081 0.000 1.093 166 N CA 0.559 53.378 53.050 -0.386 0.000 0.699 166 N CB -1.499 36.571 38.487 -0.696 0.000 1.016 166 N HN 0.586 nan 8.380 nan 0.000 0.552 167 I N 1.481 122.099 120.570 0.080 0.000 2.648 167 I HA 0.141 4.311 4.170 0.001 0.000 0.284 167 I C -1.358 174.786 176.117 0.046 0.000 1.153 167 I CA -1.323 60.007 61.300 0.050 0.000 1.426 167 I CB 0.316 38.316 38.000 0.002 0.000 1.381 167 I HN 0.121 nan 8.210 nan 0.000 0.571 168 P HA 0.198 nan 4.420 nan 0.000 0.271 168 P C -0.995 176.316 177.300 0.018 0.000 1.226 168 P CA -0.210 62.900 63.100 0.017 0.000 0.765 168 P CB 0.453 32.161 31.700 0.013 0.000 0.835 169 C N 1.139 120.456 119.300 0.027 0.000 3.197 169 C HA 0.756 5.216 4.460 0.001 0.000 0.343 169 C C -1.226 173.781 174.990 0.029 0.000 1.291 169 C CA -0.859 58.175 59.018 0.026 0.000 1.191 169 C CB 1.352 29.110 27.740 0.030 0.000 1.444 169 C HN 0.775 nan 8.230 nan 0.000 0.468 170 E N -0.182 120.031 120.200 0.020 0.000 2.454 170 E HA 0.492 4.842 4.350 0.001 0.000 0.279 170 E C -1.164 175.442 176.600 0.009 0.000 1.029 170 E CA -0.705 55.702 56.400 0.012 0.000 0.831 170 E CB 1.027 30.727 29.700 0.001 0.000 1.405 170 E HN 0.903 nan 8.360 nan 0.000 0.463 171 E N -0.244 119.953 120.200 -0.005 0.000 2.558 171 E HA 0.115 4.466 4.350 0.001 0.000 0.255 171 E C 0.544 177.148 176.600 0.006 0.000 0.968 171 E CA 1.775 58.170 56.400 -0.008 0.000 0.939 171 E CB 0.034 29.708 29.700 -0.043 0.000 0.921 171 E HN 0.821 nan 8.360 nan 0.000 0.477 172 G N 4.420 113.233 108.800 0.021 0.000 2.258 172 G HA2 -0.224 3.737 3.960 0.001 0.000 0.233 172 G HA3 -0.224 3.737 3.960 0.001 0.000 0.233 172 G C -0.026 174.882 174.900 0.013 0.000 1.006 172 G CA 0.067 45.179 45.100 0.020 0.000 0.620 172 G HN 0.641 nan 8.290 nan 0.000 0.511 173 D N 2.061 122.467 120.400 0.010 0.000 2.455 173 D HA 0.321 4.961 4.640 0.001 0.000 0.241 173 D C 0.643 176.940 176.300 -0.004 0.000 1.138 173 D CA 0.499 54.500 54.000 0.000 0.000 0.877 173 D CB 0.630 41.428 40.800 -0.002 0.000 1.187 173 D HN 0.348 nan 8.370 nan 0.000 0.451 174 K N 2.736 123.127 120.400 -0.016 0.000 2.227 174 K HA 0.347 4.667 4.320 0.001 0.000 0.280 174 K C -0.140 176.430 176.600 -0.050 0.000 1.041 174 K CA -0.510 55.760 56.287 -0.029 0.000 0.905 174 K CB 1.220 33.694 32.500 -0.043 0.000 1.068 174 K HN 0.275 nan 8.250 nan 0.000 0.470 175 L N 2.784 123.970 121.223 -0.061 0.000 2.295 175 L HA 0.306 4.646 4.340 0.001 0.000 0.285 175 L C 0.170 176.965 176.870 -0.125 0.000 1.035 175 L CA -0.644 54.126 54.840 -0.117 0.000 0.806 175 L CB 1.330 43.273 42.059 -0.193 0.000 1.214 175 L HN 0.515 nan 8.230 nan 0.000 0.426 176 Q N 2.910 122.625 119.800 -0.143 0.000 2.290 176 Q HA 0.508 4.849 4.340 0.001 0.000 0.259 176 Q C -1.486 174.369 176.000 -0.242 0.000 0.941 176 Q CA -0.832 54.849 55.803 -0.204 0.000 0.912 176 Q CB 1.487 30.140 28.738 -0.142 0.000 1.244 176 Q HN 0.443 nan 8.270 nan 0.000 0.441 177 L N 4.411 125.424 121.223 -0.351 0.000 2.307 177 L HA 0.493 4.834 4.340 0.001 0.000 0.284 177 L C -1.086 175.537 176.870 -0.410 0.000 1.023 177 L CA 0.073 54.715 54.840 -0.329 0.000 0.810 177 L CB 1.127 42.862 42.059 -0.539 0.000 1.231 177 L HN 0.565 nan 8.230 nan 0.000 0.423 178 F N 1.697 121.621 119.950 -0.043 0.000 2.427 178 F HA 0.384 4.912 4.527 0.001 0.000 0.348 178 F C 0.553 176.015 175.800 -0.563 0.000 1.125 178 F CA -0.749 57.010 58.000 -0.402 0.000 0.989 178 F CB 1.528 40.299 39.000 -0.383 0.000 1.165 178 F HN 0.538 nan 8.300 nan 0.000 0.442 179 C N 3.945 122.538 119.300 -1.178 0.000 4.591 179 C HA -0.225 4.236 4.460 0.001 0.000 0.308 179 C C -0.659 174.200 174.990 -0.217 0.000 1.258 179 C CA -0.771 57.806 59.018 -0.734 0.000 2.128 179 C CB -2.751 24.812 27.740 -0.296 0.000 1.231 179 C HN 0.600 nan 8.230 nan 0.000 0.742 180 F N 0.876 120.645 119.950 -0.302 0.000 2.432 180 F HA 0.666 5.193 4.527 0.000 0.000 0.329 180 F C 0.550 176.304 175.800 -0.077 0.000 1.076 180 F CA -0.412 57.506 58.000 -0.138 0.000 1.018 180 F CB 0.715 39.638 39.000 -0.130 0.000 1.201 180 F HN 0.321 nan 8.300 nan 0.000 0.489 181 R N 2.539 123.102 120.500 0.105 0.000 2.229 181 R HA 0.475 4.816 4.340 0.001 0.000 0.328 181 R C -1.417 174.938 176.300 0.091 0.000 1.009 181 R CA -0.447 55.700 56.100 0.079 0.000 0.864 181 R CB 0.538 30.863 30.300 0.040 0.000 1.085 181 R HN 0.749 nan 8.270 nan 0.000 0.453 182 L N 5.013 126.281 121.223 0.075 0.000 2.319 182 L HA 0.425 4.766 4.340 0.001 0.000 0.280 182 L C -0.440 176.461 176.870 0.052 0.000 1.099 182 L CA 0.040 54.914 54.840 0.056 0.000 0.828 182 L CB 0.185 42.272 42.059 0.047 0.000 1.150 182 L HN 0.627 nan 8.230 nan 0.000 0.442 183 R N 3.724 124.253 120.500 0.048 0.000 2.867 183 R HA 0.554 4.894 4.340 0.001 0.000 0.268 183 R C -1.203 175.124 176.300 0.044 0.000 1.014 183 R CA -1.113 55.013 56.100 0.044 0.000 0.946 183 R CB 1.619 31.943 30.300 0.040 0.000 1.208 183 R HN 0.372 nan 8.270 nan 0.000 0.477 184 K N 1.556 121.979 120.400 0.039 0.000 2.206 184 K HA 0.376 4.696 4.320 0.001 0.000 0.264 184 K C -0.508 176.109 176.600 0.028 0.000 0.967 184 K CA -0.503 55.807 56.287 0.038 0.000 0.844 184 K CB 1.819 34.338 32.500 0.033 0.000 1.099 184 K HN 0.391 nan 8.250 nan 0.000 0.441 185 K N 3.580 123.995 120.400 0.025 0.000 2.535 185 K HA 0.212 4.533 4.320 0.001 0.000 0.253 185 K C -0.319 176.282 176.600 0.002 0.000 0.953 185 K CA -0.295 56.000 56.287 0.013 0.000 0.863 185 K CB 0.470 32.978 32.500 0.014 0.000 1.111 185 K HN 0.575 nan 8.250 nan 0.000 0.431 186 N N 0.893 119.593 118.700 -0.001 0.000 1.222 186 N HA -0.260 4.480 4.740 0.001 0.000 0.134 186 N C -0.398 175.107 175.510 -0.010 0.000 0.787 186 N CA 1.088 54.133 53.050 -0.009 0.000 0.929 186 N CB -0.707 37.768 38.487 -0.019 0.000 1.170 186 N HN 0.629 nan 8.380 nan 0.000 0.541 190 K N 1.043 121.479 120.400 0.059 0.000 2.444 190 K HA 0.816 5.136 4.320 0.001 0.000 0.252 190 K C -1.542 175.067 176.600 0.016 0.000 0.993 190 K CA -1.100 55.200 56.287 0.023 0.000 0.847 190 K CB 1.422 33.945 32.500 0.038 0.000 1.340 190 K HN 0.466 nan 8.250 nan 0.000 0.446 191 L N 2.156 123.382 121.223 0.005 0.000 2.307 191 L HA 0.499 4.839 4.340 0.001 0.000 0.284 191 L C -0.742 176.258 176.870 0.218 0.000 1.023 191 L CA -1.268 53.619 54.840 0.079 0.000 0.810 191 L CB 1.304 43.331 42.059 -0.053 0.000 1.231 191 L HN 0.512 nan 8.230 nan 0.000 0.423 192 I N 1.928 122.644 120.570 0.242 0.000 2.436 192 I HA 0.243 4.413 4.170 0.001 0.000 0.289 192 I C 0.415 176.552 176.117 0.034 0.000 1.010 192 I CA -0.426 60.969 61.300 0.158 0.000 1.098 192 I CB 1.888 39.928 38.000 0.067 0.000 1.266 192 I HN 0.619 nan 8.210 nan 0.000 0.434 193 S N 5.577 121.217 115.700 -0.099 0.000 2.585 193 S HA 0.514 4.984 4.470 0.001 0.000 0.273 193 S C -0.147 174.275 174.600 -0.296 0.000 1.339 193 S CA -0.434 57.416 58.200 -0.583 0.000 1.028 193 S CB 1.798 64.723 63.200 -0.459 0.000 0.906 193 S HN 0.627 nan 8.310 nan 0.000 0.528 197 S N 1.153 116.913 115.700 0.101 0.000 2.585 197 S HA 0.376 4.846 4.470 0.001 0.000 0.273 197 S C -0.688 173.938 174.600 0.042 0.000 1.339 197 S CA -0.051 58.098 58.200 -0.085 0.000 1.028 197 S CB 1.097 63.870 63.200 -0.711 0.000 0.906 197 S HN 0.274 nan 8.310 nan 0.000 0.528 198 F N 1.407 121.293 119.950 -0.107 0.000 2.619 198 F HA 0.707 5.234 4.527 0.000 0.000 0.308 198 F C -1.305 174.589 175.800 0.157 0.000 1.097 198 F CA -1.117 56.727 58.000 -0.261 0.000 0.953 198 F CB 1.040 39.623 39.000 -0.695 0.000 1.287 198 F HN 0.508 nan 8.300 nan 0.000 0.446 199 I N 4.593 124.756 120.570 -0.677 0.000 2.656 199 I HA 0.458 4.628 4.170 0.001 0.000 0.292 199 I C -1.884 173.796 176.117 -0.729 0.000 1.144 199 I CA -0.153 60.873 61.300 -0.456 0.000 1.038 199 I CB 1.899 39.769 38.000 -0.217 0.000 1.244 199 I HN 0.670 nan 8.210 nan 0.000 0.420 200 Q N 6.581 126.131 119.800 -0.416 0.000 2.309 200 Q HA 0.501 4.841 4.340 0.001 0.000 0.273 200 Q C -1.271 174.653 176.000 -0.127 0.000 1.040 200 Q CA -0.811 54.834 55.803 -0.264 0.000 0.834 200 Q CB 2.886 31.585 28.738 -0.064 0.000 1.345 200 Q HN 0.608 nan 8.270 nan 0.000 0.414 201 I N 2.778 123.297 120.570 -0.085 0.000 2.683 201 I HA -0.024 4.147 4.170 0.001 0.000 0.286 201 I C 0.813 176.923 176.117 -0.011 0.000 1.175 201 I CA 0.454 61.725 61.300 -0.048 0.000 1.429 201 I CB 0.169 38.154 38.000 -0.025 0.000 1.371 201 I HN 0.291 nan 8.210 nan 0.000 0.569 202 K N 6.547 126.937 120.400 -0.016 0.000 2.436 202 K HA 0.047 4.367 4.320 0.001 0.000 0.275 202 K C 0.187 176.800 176.600 0.023 0.000 0.999 202 K CA -0.361 55.930 56.287 0.007 0.000 0.980 202 K CB 0.631 33.115 32.500 -0.026 0.000 0.919 202 K HN 0.403 nan 8.250 nan 0.000 0.484 203 K N 0.000 120.429 120.400 0.048 0.000 2.780 203 K HA 0.000 4.320 4.320 0.001 0.000 0.191 203 K CA 0.000 56.313 56.287 0.044 0.000 0.838 203 K CB 0.000 32.539 32.500 0.065 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543