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 2gco_1_A DATA FIRST_RESID -12 DATA SEQUENCE HHHSSGLVPX XXXXAAIRKK LVIVGDGACG KTCLLIVFSK DQFPEVYVPT DATA SEQUENCE VFENYIADIE VDGKQVELAL WDTAGQEDYD RLRPLSYPDT DVILMCFSID DATA SEQUENCE SPDSLENIPE KWTPEVKHFX PNVPIILVGN KKDLRQDEHT RRELAKMKQE DATA SEQUENCE PVRSEEGRDM ANRISAFGYL ECSAKTKEGV REVFEMATRA GLQ 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -12 H C 0.000 175.186 175.328 -0.237 0.000 0.993 -12 H CA 0.000 55.946 56.048 -0.169 0.000 1.023 -12 H CB 0.000 29.708 29.762 -0.091 0.000 1.292 -11 H N 0.979 120.104 119.070 0.092 0.000 2.481 -11 H HA 0.112 4.668 4.556 -0.001 0.000 0.339 -11 H C 0.072 175.462 175.328 0.103 0.000 1.131 -11 H CA -0.530 55.575 56.048 0.094 0.000 1.301 -11 H CB 1.199 30.996 29.762 0.058 0.000 1.476 -11 H HN 0.632 nan 8.280 nan 0.000 0.529 -10 H N 0.805 119.963 119.070 0.147 0.000 2.964 -10 H HA 0.056 4.612 4.556 -0.000 0.000 0.328 -10 H C -0.442 174.925 175.328 0.066 0.000 1.030 -10 H CA 0.244 56.336 56.048 0.073 0.000 1.445 -10 H CB 0.522 30.311 29.762 0.045 0.000 1.449 -10 H HN 0.346 nan 8.280 nan 0.000 0.581 -9 S N 3.167 118.612 115.700 -0.425 0.000 2.462 -9 S HA 0.263 4.732 4.470 -0.001 0.000 0.294 -9 S C -0.404 173.983 174.600 -0.356 0.000 1.144 -9 S CA -0.944 57.097 58.200 -0.265 0.000 1.088 -9 S CB 1.261 64.360 63.200 -0.169 0.000 1.009 -9 S HN 0.710 nan 8.310 nan 0.000 0.484 -8 S N 1.632 117.276 115.700 -0.093 0.000 2.585 -8 S HA 0.479 4.948 4.470 -0.001 0.000 0.273 -8 S C 1.390 175.971 174.600 -0.032 0.000 1.339 -8 S CA 0.217 58.416 58.200 -0.001 0.000 1.028 -8 S CB 0.610 63.838 63.200 0.048 0.000 0.906 -8 S HN 1.268 nan 8.310 nan 0.000 0.528 -7 G N 0.786 109.589 108.800 0.005 0.000 2.153 -7 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.252 -7 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.252 -7 G C 0.461 175.347 174.900 -0.023 0.000 0.994 -7 G CA 0.384 45.483 45.100 -0.003 0.000 0.698 -7 G HN 0.616 nan 8.290 nan 0.000 0.521 -6 L N -0.552 120.641 121.223 -0.049 0.000 2.418 -6 L HA 0.175 4.515 4.340 -0.001 0.000 0.218 -6 L C 1.072 177.922 176.870 -0.034 0.000 1.125 -6 L CA 0.411 55.218 54.840 -0.054 0.000 0.835 -6 L CB 0.211 42.215 42.059 -0.092 0.000 0.953 -6 L HN 0.166 nan 8.230 nan 0.000 0.454 -5 V N 2.123 122.026 119.914 -0.019 0.000 2.364 -5 V HA 0.242 4.361 4.120 -0.001 0.000 0.272 -5 V C -1.518 174.574 176.094 -0.005 0.000 1.036 -5 V CA -1.452 60.841 62.300 -0.012 0.000 0.880 -5 V CB 0.749 32.569 31.823 -0.006 0.000 0.991 -5 V HN 0.094 nan 8.190 nan 0.000 0.460 3 A N 2.423 125.254 122.820 0.017 0.000 2.450 3 A HA 0.619 4.938 4.320 -0.001 0.000 0.255 3 A C 0.025 177.624 177.584 0.025 0.000 1.096 3 A CA 0.117 52.168 52.037 0.022 0.000 0.778 3 A CB -0.253 18.760 19.000 0.021 0.000 1.031 3 A HN 0.850 nan 8.150 nan 0.000 0.494 4 I N 2.887 123.475 120.570 0.030 0.000 2.353 4 I HA 0.275 4.445 4.170 -0.001 0.000 0.293 4 I C 0.455 176.595 176.117 0.038 0.000 0.992 4 I CA -0.165 61.153 61.300 0.030 0.000 1.268 4 I CB 1.169 39.185 38.000 0.028 0.000 1.387 4 I HN 0.643 nan 8.210 nan 0.000 0.478 5 R N 6.439 126.962 120.500 0.038 0.000 2.255 5 R HA 0.550 4.890 4.340 -0.001 0.000 0.326 5 R C -0.889 175.442 176.300 0.051 0.000 0.986 5 R CA -0.963 55.168 56.100 0.051 0.000 0.847 5 R CB 1.379 31.708 30.300 0.049 0.000 1.111 5 R HN 0.381 nan 8.270 nan 0.000 0.452 6 K N 2.413 122.854 120.400 0.068 0.000 2.422 6 K HA 0.281 4.601 4.320 -0.001 0.000 0.251 6 K C -0.855 175.799 176.600 0.090 0.000 0.933 6 K CA -0.862 55.460 56.287 0.057 0.000 0.798 6 K CB 2.970 35.495 32.500 0.040 0.000 1.238 6 K HN 0.408 nan 8.250 nan 0.000 0.428 7 K N 3.162 123.593 120.400 0.052 0.000 2.240 7 K HA 0.384 4.704 4.320 -0.001 0.000 0.271 7 K C -0.951 175.660 176.600 0.019 0.000 1.018 7 K CA -0.559 55.757 56.287 0.048 0.000 0.874 7 K CB 0.847 33.276 32.500 -0.119 0.000 1.098 7 K HN 0.577 nan 8.250 nan 0.000 0.458 8 L N 5.014 126.311 121.223 0.122 0.000 2.322 8 L HA 0.524 4.863 4.340 -0.001 0.000 0.281 8 L C -1.468 175.491 176.870 0.149 0.000 1.014 8 L CA -0.834 54.070 54.840 0.107 0.000 0.815 8 L CB 1.737 43.895 42.059 0.165 0.000 1.247 8 L HN 0.439 nan 8.230 nan 0.000 0.421 9 V N 6.252 126.218 119.914 0.087 0.000 2.495 9 V HA 0.441 4.561 4.120 -0.001 0.000 0.298 9 V C -0.246 175.909 176.094 0.102 0.000 1.031 9 V CA -0.501 61.879 62.300 0.135 0.000 0.871 9 V CB 1.845 33.738 31.823 0.116 0.000 0.988 9 V HN 0.666 nan 8.190 nan 0.000 0.432 10 I N 6.352 126.980 120.570 0.096 0.000 2.377 10 I HA 0.758 4.928 4.170 -0.001 0.000 0.293 10 I C -0.534 175.555 176.117 -0.047 0.000 0.987 10 I CA -0.414 60.891 61.300 0.009 0.000 1.185 10 I CB 1.433 39.441 38.000 0.013 0.000 1.341 10 I HN 0.597 nan 8.210 nan 0.000 0.455 11 V N 3.988 123.813 119.914 -0.148 0.000 3.130 11 V HA 1.116 5.236 4.120 -0.001 0.000 0.310 11 V C -0.360 175.309 176.094 -0.710 0.000 1.158 11 V CA -0.001 62.074 62.300 -0.375 0.000 1.029 11 V CB 1.269 32.959 31.823 -0.221 0.000 1.057 11 V HN 1.100 nan 8.190 nan 0.000 0.436 12 G N 0.620 108.583 108.800 -1.394 0.000 2.350 12 G HA2 0.333 4.293 3.960 -0.001 0.000 0.304 12 G HA3 0.333 4.293 3.960 -0.001 0.000 0.304 12 G C -1.698 172.791 174.900 -0.685 0.000 1.421 12 G CA -0.598 43.704 45.100 -1.330 0.000 0.934 12 G HN 0.961 nan 8.290 nan 0.000 0.632 13 D N -0.022 120.350 120.400 -0.046 0.000 2.443 13 D HA 0.429 5.069 4.640 -0.001 0.000 0.234 13 D C 1.391 177.786 176.300 0.159 0.000 1.172 13 D CA 1.349 55.550 54.000 0.336 0.000 0.878 13 D CB 0.585 41.583 40.800 0.331 0.000 1.204 13 D HN 0.819 nan 8.370 nan 0.000 0.453 14 G N 0.238 109.163 108.800 0.209 0.000 2.321 14 G HA2 0.312 4.271 3.960 -0.001 0.000 0.237 14 G HA3 0.312 4.271 3.960 -0.001 0.000 0.237 14 G C 0.810 175.764 174.900 0.090 0.000 1.282 14 G CA 0.225 45.402 45.100 0.129 0.000 0.886 14 G HN 0.961 nan 8.290 nan 0.000 0.528 15 A N 0.073 122.920 122.820 0.046 0.000 2.979 15 A HA -0.289 4.031 4.320 -0.001 0.000 0.260 15 A C 1.954 179.556 177.584 0.030 0.000 1.282 15 A CA 1.969 54.026 52.037 0.034 0.000 0.971 15 A CB -2.239 16.793 19.000 0.053 0.000 1.124 15 A HN 2.386 nan 8.150 nan 0.000 0.826 16 C N -2.063 117.247 119.300 0.017 0.000 2.576 16 C HA 0.544 5.004 4.460 -0.001 0.000 0.267 16 C C 2.023 176.994 174.990 -0.032 0.000 1.364 16 C CA 0.707 59.727 59.018 0.004 0.000 1.723 16 C CB -0.951 26.791 27.740 0.003 0.000 1.778 16 C HN 2.614 nan 8.230 nan 0.000 0.572 17 G N 0.799 109.580 108.800 -0.031 0.000 2.143 17 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.175 17 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.175 17 G C 0.701 175.572 174.900 -0.049 0.000 1.004 17 G CA 0.265 45.350 45.100 -0.025 0.000 0.671 17 G HN 0.554 nan 8.290 nan 0.000 0.512 18 K N -0.233 120.125 120.400 -0.070 0.000 2.002 18 K HA -0.060 4.259 4.320 -0.001 0.000 0.209 18 K C 2.549 179.111 176.600 -0.064 0.000 1.048 18 K CA 1.934 58.178 56.287 -0.072 0.000 0.930 18 K CB -0.318 32.128 32.500 -0.089 0.000 0.714 18 K HN 0.307 nan 8.250 nan 0.000 0.438 19 T N 0.917 115.420 114.554 -0.085 0.000 2.777 19 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 19 T C 2.176 176.751 174.700 -0.208 0.000 1.040 19 T CA 1.130 63.156 62.100 -0.123 0.000 1.141 19 T CB -0.422 68.378 68.868 -0.112 0.000 0.868 19 T HN 0.291 nan 8.240 nan 0.000 0.444 20 C N 1.028 120.228 119.300 -0.167 0.000 2.425 20 C HA 0.024 4.483 4.460 -0.001 0.000 0.277 20 C C 2.610 177.548 174.990 -0.087 0.000 1.280 20 C CA 0.152 59.067 59.018 -0.171 0.000 1.744 20 C CB -1.345 26.354 27.740 -0.069 0.000 1.989 20 C HN 0.461 nan 8.230 nan 0.000 0.491 21 L N 0.711 121.916 121.223 -0.029 0.000 2.017 21 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 21 L C 2.326 179.210 176.870 0.022 0.000 1.073 21 L CA 1.883 56.749 54.840 0.044 0.000 0.745 21 L CB -0.773 41.325 42.059 0.064 0.000 0.894 21 L HN 0.308 nan 8.230 nan 0.000 0.432 22 L N -1.154 120.020 121.223 -0.082 0.000 2.046 22 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 22 L C 2.540 179.028 176.870 -0.637 0.000 1.077 22 L CA 1.505 56.203 54.840 -0.237 0.000 0.747 22 L CB -0.537 41.381 42.059 -0.235 0.000 0.896 22 L HN 0.290 nan 8.230 nan 0.000 0.432 23 I N -0.883 119.218 120.570 -0.781 0.000 2.202 23 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 23 I C 2.450 178.303 176.117 -0.440 0.000 1.091 23 I CA 0.987 61.780 61.300 -0.845 0.000 1.368 23 I CB -0.205 37.418 38.000 -0.629 0.000 1.058 23 I HN 0.003 nan 8.210 nan 0.000 0.410 24 V N 0.657 120.432 119.914 -0.232 0.000 2.358 24 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 24 V C 2.238 178.267 176.094 -0.108 0.000 1.047 24 V CA 1.951 64.196 62.300 -0.092 0.000 1.035 24 V CB -0.687 31.167 31.823 0.052 0.000 0.658 24 V HN 0.408 nan 8.190 nan 0.000 0.452 25 F N 1.870 121.638 119.950 -0.304 0.000 2.102 25 F HA -0.249 4.279 4.527 0.001 0.000 0.298 25 F C 2.633 178.201 175.800 -0.387 0.000 1.105 25 F CA 1.941 59.687 58.000 -0.423 0.000 1.239 25 F CB -0.097 38.323 39.000 -0.967 0.000 0.991 25 F HN 0.279 nan 8.300 nan 0.000 0.474 26 S N -0.821 114.482 115.700 -0.662 0.000 2.425 26 S HA 0.006 4.475 4.470 -0.001 0.000 0.225 26 S C 1.608 175.947 174.600 -0.436 0.000 1.024 26 S CA 0.461 58.227 58.200 -0.723 0.000 0.951 26 S CB -0.155 62.483 63.200 -0.937 0.000 0.796 26 S HN 0.336 nan 8.310 nan 0.000 0.498 27 K N 0.354 120.551 120.400 -0.338 0.000 2.402 27 K HA 0.179 4.499 4.320 -0.001 0.000 0.203 27 K C -0.227 176.294 176.600 -0.132 0.000 1.077 27 K CA 0.646 56.825 56.287 -0.180 0.000 1.051 27 K CB 0.159 32.575 32.500 -0.139 0.000 0.907 27 K HN 0.302 nan 8.250 nan 0.000 0.554 28 D N 1.713 122.024 120.400 -0.148 0.000 2.870 28 D HA -0.187 4.453 4.640 -0.001 0.000 0.228 28 D C -0.782 175.494 176.300 -0.039 0.000 1.147 28 D CA 1.091 55.041 54.000 -0.083 0.000 0.757 28 D CB -0.612 40.144 40.800 -0.074 0.000 1.091 28 D HN 0.166 nan 8.370 nan 0.000 0.429 29 Q N 0.067 119.844 119.800 -0.038 0.000 2.296 29 Q HA 0.400 4.739 4.340 -0.001 0.000 0.254 29 Q C -1.676 174.338 176.000 0.023 0.000 0.936 29 Q CA -0.729 55.075 55.803 0.003 0.000 0.834 29 Q CB 0.580 29.307 28.738 -0.018 0.000 1.340 29 Q HN 0.128 nan 8.270 nan 0.000 0.428 30 F N 6.690 126.600 119.950 -0.067 0.000 2.506 30 F HA 0.446 4.972 4.527 -0.002 0.000 0.371 30 F C -1.816 173.950 175.800 -0.058 0.000 1.078 30 F CA -1.807 56.151 58.000 -0.069 0.000 1.195 30 F CB 0.863 39.831 39.000 -0.053 0.000 1.099 30 F HN 0.403 nan 8.300 nan 0.000 0.548 31 P HA 0.080 nan 4.420 nan 0.000 0.279 31 P C -0.486 176.484 177.300 -0.549 0.000 1.318 31 P CA 0.153 62.972 63.100 -0.468 0.000 0.819 31 P CB 0.715 32.159 31.700 -0.427 0.000 0.927 32 E N 1.558 121.638 120.200 -0.199 0.000 2.447 32 E HA 0.002 4.352 4.350 -0.001 0.000 0.195 32 E C 1.309 177.892 176.600 -0.029 0.000 1.028 32 E CA 0.429 56.806 56.400 -0.039 0.000 0.876 32 E CB 0.432 30.199 29.700 0.113 0.000 0.885 32 E HN 0.366 nan 8.360 nan 0.000 0.500 33 V N -1.758 118.131 119.914 -0.041 0.000 4.262 33 V HA 0.173 4.293 4.120 -0.001 0.000 0.188 33 V C 0.444 176.551 176.094 0.023 0.000 1.073 33 V CA -0.405 61.902 62.300 0.011 0.000 1.445 33 V CB -0.667 31.182 31.823 0.044 0.000 1.904 33 V HN 0.003 nan 8.190 nan 0.000 0.449 34 Y N 1.554 121.815 120.300 -0.065 0.000 2.335 34 Y HA 0.642 5.191 4.550 -0.001 0.000 0.331 34 Y C -0.568 175.280 175.900 -0.086 0.000 1.094 34 Y CA -0.709 57.356 58.100 -0.059 0.000 1.253 34 Y CB 1.027 39.464 38.460 -0.038 0.000 1.203 34 Y HN 0.237 nan 8.280 nan 0.000 0.508 35 V N 8.794 128.208 119.914 -0.834 0.000 2.483 35 V HA 0.370 4.490 4.120 -0.001 0.000 0.297 35 V C -2.142 173.360 176.094 -0.985 0.000 1.027 35 V CA -1.871 59.998 62.300 -0.718 0.000 0.855 35 V CB 1.439 33.014 31.823 -0.414 0.000 0.995 35 V HN 0.753 nan 8.190 nan 0.000 0.424 36 P HA 0.155 nan 4.420 nan 0.000 0.272 36 P C 1.073 178.251 177.300 -0.203 0.000 1.223 36 P CA -0.053 62.841 63.100 -0.343 0.000 0.784 36 P CB 0.808 32.486 31.700 -0.037 0.000 0.923 37 T N -0.933 113.550 114.554 -0.118 0.000 2.684 37 T HA -0.066 4.284 4.350 -0.001 0.000 0.267 37 T C 1.019 175.656 174.700 -0.104 0.000 1.036 37 T CA 1.310 63.342 62.100 -0.113 0.000 1.148 37 T CB -0.907 67.894 68.868 -0.111 0.000 0.863 37 T HN 0.450 nan 8.240 nan 0.000 0.436 38 V N -1.474 118.401 119.914 -0.065 0.000 2.604 38 V HA 0.718 4.838 4.120 -0.001 0.000 0.305 38 V C -0.260 175.867 176.094 0.055 0.000 1.043 38 V CA -1.989 60.299 62.300 -0.021 0.000 0.888 38 V CB 1.147 32.940 31.823 -0.050 0.000 0.995 38 V HN 0.215 nan 8.190 nan 0.000 0.429 39 F N 4.444 124.341 119.950 -0.088 0.000 2.553 39 F HA 0.293 4.818 4.527 -0.002 0.000 0.356 39 F C 1.168 176.933 175.800 -0.059 0.000 1.142 39 F CA -0.428 57.524 58.000 -0.080 0.000 1.322 39 F CB 0.587 39.535 39.000 -0.085 0.000 1.126 39 F HN 0.965 nan 8.300 nan 0.000 0.599 40 E N 3.844 123.665 120.200 -0.631 0.000 2.459 40 E HA -0.089 4.260 4.350 -0.001 0.000 0.264 40 E C -0.511 175.741 176.600 -0.579 0.000 1.055 40 E CA -0.550 55.510 56.400 -0.567 0.000 0.957 40 E CB 0.051 29.425 29.700 -0.543 0.000 0.952 40 E HN 0.489 nan 8.360 nan 0.000 0.448 41 N N 1.141 119.631 118.700 -0.349 0.000 2.356 41 N HA 0.037 4.777 4.740 -0.001 0.000 0.252 41 N C -1.336 174.050 175.510 -0.206 0.000 1.241 41 N CA 0.592 53.467 53.050 -0.292 0.000 0.861 41 N CB -0.032 38.288 38.487 -0.278 0.000 1.075 41 N HN 0.475 nan 8.380 nan 0.000 0.461 42 Y N 0.824 120.970 120.300 -0.257 0.000 2.436 42 Y HA 0.403 4.952 4.550 -0.002 0.000 0.327 42 Y C -1.262 174.628 175.900 -0.017 0.000 1.138 42 Y CA -0.712 57.302 58.100 -0.143 0.000 1.042 42 Y CB 1.116 39.524 38.460 -0.086 0.000 1.302 42 Y HN 0.402 nan 8.280 nan 0.000 0.439 43 I N 5.500 125.912 120.570 -0.264 0.000 2.355 43 I HA 0.654 4.824 4.170 -0.001 0.000 0.288 43 I C -0.205 175.868 176.117 -0.074 0.000 0.999 43 I CA -0.711 60.551 61.300 -0.063 0.000 1.163 43 I CB 1.421 39.368 38.000 -0.089 0.000 1.316 43 I HN 0.718 nan 8.210 nan 0.000 0.454 44 A N 5.725 128.678 122.820 0.222 0.000 2.304 44 A HA 0.495 4.814 4.320 -0.001 0.000 0.301 44 A C -0.618 177.047 177.584 0.135 0.000 1.132 44 A CA -0.611 51.567 52.037 0.235 0.000 0.819 44 A CB 0.478 19.679 19.000 0.334 0.000 1.094 44 A HN 0.634 nan 8.150 nan 0.000 0.492 45 D N 1.194 121.632 120.400 0.064 0.000 2.193 45 D HA 0.512 5.152 4.640 -0.001 0.000 0.244 45 D C -0.942 175.409 176.300 0.084 0.000 1.064 45 D CA 0.335 54.371 54.000 0.060 0.000 0.845 45 D CB 2.061 42.871 40.800 0.016 0.000 1.148 45 D HN 0.482 nan 8.370 nan 0.000 0.464 46 I N 0.719 121.361 120.570 0.121 0.000 2.656 46 I HA 0.172 4.342 4.170 -0.001 0.000 0.292 46 I C -1.175 175.006 176.117 0.106 0.000 1.144 46 I CA -0.675 60.715 61.300 0.150 0.000 1.038 46 I CB 2.524 40.687 38.000 0.271 0.000 1.244 46 I HN 0.176 nan 8.210 nan 0.000 0.420 47 E N 6.672 126.925 120.200 0.089 0.000 2.151 47 E HA 0.604 4.954 4.350 -0.001 0.000 0.275 47 E C -1.896 174.747 176.600 0.073 0.000 0.936 47 E CA -0.594 55.846 56.400 0.068 0.000 0.777 47 E CB 1.784 31.514 29.700 0.050 0.000 1.108 47 E HN 0.434 nan 8.360 nan 0.000 0.401 48 V N 4.530 124.482 119.914 0.064 0.000 2.623 48 V HA 0.155 4.275 4.120 -0.001 0.000 0.304 48 V C -0.641 175.481 176.094 0.048 0.000 1.054 48 V CA -0.845 61.491 62.300 0.060 0.000 0.882 48 V CB 1.818 33.679 31.823 0.063 0.000 1.002 48 V HN 0.890 nan 8.190 nan 0.000 0.424 49 D N 3.766 124.193 120.400 0.044 0.000 2.751 49 D HA -0.194 4.446 4.640 -0.001 0.000 0.233 49 D C 1.325 177.646 176.300 0.034 0.000 1.149 49 D CA 1.953 55.976 54.000 0.038 0.000 0.682 49 D CB -1.132 39.692 40.800 0.041 0.000 1.068 49 D HN 1.576 nan 8.370 nan 0.000 0.429 50 G N -0.879 107.941 108.800 0.033 0.000 2.179 50 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.260 50 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.260 50 G C 0.214 175.132 174.900 0.029 0.000 0.977 50 G CA 0.651 45.769 45.100 0.029 0.000 0.641 50 G HN 0.487 nan 8.290 nan 0.000 0.533 51 K N 0.342 120.762 120.400 0.033 0.000 2.206 51 K HA 0.469 4.789 4.320 -0.001 0.000 0.264 51 K C 0.069 176.692 176.600 0.038 0.000 0.967 51 K CA -0.596 55.710 56.287 0.033 0.000 0.844 51 K CB 1.731 34.250 32.500 0.032 0.000 1.099 51 K HN 0.270 nan 8.250 nan 0.000 0.441 52 Q N 2.946 122.767 119.800 0.035 0.000 2.294 52 Q HA 0.281 4.621 4.340 -0.001 0.000 0.257 52 Q C -1.201 174.825 176.000 0.044 0.000 0.955 52 Q CA -0.508 55.318 55.803 0.039 0.000 0.936 52 Q CB 0.979 29.735 28.738 0.030 0.000 1.188 52 Q HN 0.333 nan 8.270 nan 0.000 0.420 53 V N 3.925 123.873 119.914 0.058 0.000 2.680 53 V HA 0.350 4.469 4.120 -0.001 0.000 0.309 53 V C -0.812 175.329 176.094 0.079 0.000 1.052 53 V CA -0.829 61.510 62.300 0.066 0.000 0.908 53 V CB 2.079 33.947 31.823 0.074 0.000 1.001 53 V HN 0.828 nan 8.190 nan 0.000 0.431 54 E N 4.103 124.347 120.200 0.074 0.000 2.133 54 E HA 0.531 4.881 4.350 -0.001 0.000 0.274 54 E C -1.261 175.409 176.600 0.116 0.000 0.930 54 E CA -0.404 56.046 56.400 0.083 0.000 0.770 54 E CB 1.815 31.548 29.700 0.054 0.000 1.104 54 E HN 0.473 nan 8.360 nan 0.000 0.403 55 L N 2.871 124.193 121.223 0.165 0.000 2.277 55 L HA 0.442 4.782 4.340 -0.001 0.000 0.284 55 L C -0.006 177.015 176.870 0.251 0.000 1.028 55 L CA -0.823 54.145 54.840 0.213 0.000 0.835 55 L CB 1.273 43.500 42.059 0.279 0.000 1.215 55 L HN 0.553 nan 8.230 nan 0.000 0.425 56 A N 5.764 128.737 122.820 0.255 0.000 2.409 56 A HA 0.534 4.854 4.320 -0.001 0.000 0.267 56 A C -0.218 177.626 177.584 0.433 0.000 1.127 56 A CA -0.239 51.988 52.037 0.316 0.000 0.795 56 A CB 0.048 19.288 19.000 0.400 0.000 1.061 56 A HN 0.706 nan 8.150 nan 0.000 0.502 57 L N 2.947 124.398 121.223 0.380 0.000 2.264 57 L HA 0.288 4.628 4.340 -0.001 0.000 0.287 57 L C -1.156 175.919 176.870 0.341 0.000 1.039 57 L CA -0.277 54.805 54.840 0.404 0.000 0.829 57 L CB 0.623 42.931 42.059 0.415 0.000 1.211 57 L HN 0.747 nan 8.230 nan 0.000 0.427 58 W N 2.628 124.002 121.300 0.123 0.000 2.311 58 W HA 0.282 4.941 4.660 -0.002 0.000 0.317 58 W C 0.347 176.899 176.519 0.054 0.000 1.065 58 W CA -0.410 56.976 57.345 0.070 0.000 1.364 58 W CB 0.738 30.221 29.460 0.037 0.000 1.233 58 W HN 0.329 nan 8.180 nan 0.000 0.409 59 D N 1.798 122.311 120.400 0.188 0.000 2.283 59 D HA 0.446 5.086 4.640 -0.001 0.000 0.248 59 D C 0.016 176.350 176.300 0.057 0.000 1.072 59 D CA 0.187 54.256 54.000 0.115 0.000 0.929 59 D CB 1.321 42.185 40.800 0.107 0.000 1.182 59 D HN 0.294 nan 8.370 nan 0.000 0.433 60 T N -0.988 113.567 114.554 0.002 0.000 2.896 60 T HA 0.764 5.114 4.350 -0.001 0.000 0.297 60 T C -0.603 174.037 174.700 -0.099 0.000 1.108 60 T CA -1.018 61.057 62.100 -0.042 0.000 1.004 60 T CB 1.375 70.224 68.868 -0.031 0.000 1.159 60 T HN 0.354 nan 8.240 nan 0.000 0.499 61 A N 0.588 123.309 122.820 -0.165 0.000 2.331 61 A HA 0.679 4.999 4.320 -0.001 0.000 0.283 61 A C 1.379 178.957 177.584 -0.011 0.000 1.142 61 A CA -0.210 51.663 52.037 -0.274 0.000 0.812 61 A CB 0.139 18.580 19.000 -0.932 0.000 1.074 61 A HN 1.285 nan 8.150 nan 0.000 0.497 62 G N 1.003 109.834 108.800 0.052 0.000 2.551 62 G HA2 0.080 4.039 3.960 -0.001 0.000 0.216 62 G HA3 0.080 4.039 3.960 -0.001 0.000 0.216 62 G C 0.656 175.810 174.900 0.423 0.000 1.137 62 G CA 0.081 45.334 45.100 0.255 0.000 0.798 62 G HN 0.772 nan 8.290 nan 0.000 0.536 63 Q N -0.001 120.010 119.800 0.352 0.000 2.373 63 Q HA 0.147 4.487 4.340 -0.001 0.000 0.255 63 Q C 1.018 177.220 176.000 0.336 0.000 0.980 63 Q CA -0.183 55.834 55.803 0.358 0.000 0.882 63 Q CB 1.358 30.327 28.738 0.385 0.000 1.249 63 Q HN 0.412 nan 8.270 nan 0.000 0.438 64 E N 1.961 122.274 120.200 0.189 0.000 2.209 64 E HA -0.254 4.095 4.350 -0.001 0.000 0.196 64 E C 0.273 176.907 176.600 0.057 0.000 0.993 64 E CA 1.617 58.074 56.400 0.095 0.000 0.819 64 E CB 0.241 29.964 29.700 0.038 0.000 0.745 64 E HN 0.637 nan 8.360 nan 0.000 0.477 65 D N -0.724 119.682 120.400 0.009 0.000 2.221 65 D HA -0.189 4.451 4.640 -0.001 0.000 0.204 65 D C 0.694 176.824 176.300 -0.284 0.000 0.982 65 D CA 1.062 54.950 54.000 -0.186 0.000 0.857 65 D CB -0.131 40.463 40.800 -0.343 0.000 0.934 65 D HN 0.402 nan 8.370 nan 0.000 0.475 66 Y N 0.329 120.664 120.300 0.059 0.000 2.468 66 Y HA 0.128 4.678 4.550 0.000 0.000 0.268 66 Y C 1.251 177.184 175.900 0.055 0.000 1.177 66 Y CA -0.210 57.924 58.100 0.057 0.000 1.265 66 Y CB 0.245 38.748 38.460 0.071 0.000 1.103 66 Y HN -0.167 nan 8.280 nan 0.000 0.522 67 D N 0.726 121.215 120.400 0.148 0.000 2.149 67 D HA -0.192 4.448 4.640 -0.001 0.000 0.198 67 D C 2.249 178.594 176.300 0.076 0.000 0.990 67 D CA 1.251 55.316 54.000 0.108 0.000 0.839 67 D CB -0.118 40.713 40.800 0.051 0.000 0.948 67 D HN 0.460 nan 8.370 nan 0.000 0.460 68 R N 0.538 121.068 120.500 0.051 0.000 2.092 68 R HA -0.024 4.316 4.340 -0.001 0.000 0.231 68 R C 1.921 178.237 176.300 0.025 0.000 1.119 68 R CA 0.985 57.107 56.100 0.037 0.000 0.970 68 R CB -0.490 29.823 30.300 0.022 0.000 0.864 68 R HN 0.212 nan 8.270 nan 0.000 0.440 69 L N 0.146 121.393 121.223 0.041 0.000 2.513 69 L HA 0.212 4.552 4.340 -0.001 0.000 0.222 69 L C 2.765 179.626 176.870 -0.015 0.000 1.096 69 L CA 0.083 54.939 54.840 0.028 0.000 0.857 69 L CB -0.241 41.859 42.059 0.068 0.000 1.026 69 L HN 0.208 nan 8.230 nan 0.000 0.469 70 R N 1.286 121.779 120.500 -0.011 0.000 2.105 70 R HA -0.150 4.190 4.340 -0.001 0.000 0.239 70 R C -0.608 175.465 176.300 -0.379 0.000 1.135 70 R CA 1.489 57.521 56.100 -0.113 0.000 0.967 70 R CB -0.863 29.439 30.300 0.004 0.000 0.861 70 R HN 0.205 nan 8.270 nan 0.000 0.442 71 P HA -0.108 nan 4.420 nan 0.000 0.223 71 P C 0.742 177.824 177.300 -0.365 0.000 1.144 71 P CA 0.736 63.478 63.100 -0.598 0.000 0.783 71 P CB 0.025 31.128 31.700 -0.995 0.000 0.771 72 L N -0.954 120.144 121.223 -0.208 0.000 2.187 72 L HA -0.154 4.186 4.340 -0.001 0.000 0.213 72 L C 2.069 178.906 176.870 -0.055 0.000 1.100 72 L CA 1.863 56.659 54.840 -0.074 0.000 0.765 72 L CB -1.535 40.521 42.059 -0.004 0.000 0.904 72 L HN -0.059 nan 8.230 nan 0.000 0.437 73 S N -2.353 113.242 115.700 -0.176 0.000 2.527 73 S HA -0.012 4.457 4.470 -0.001 0.000 0.222 73 S C 1.569 175.969 174.600 -0.333 0.000 0.985 73 S CA 0.118 58.244 58.200 -0.123 0.000 0.921 73 S CB -0.179 62.995 63.200 -0.043 0.000 0.772 73 S HN 0.348 nan 8.310 nan 0.000 0.529 74 Y N 1.402 121.610 120.300 -0.154 0.000 2.365 74 Y HA 0.193 4.743 4.550 -0.001 0.000 0.293 74 Y C -1.786 174.018 175.900 -0.160 0.000 1.119 74 Y CA -1.399 56.617 58.100 -0.141 0.000 1.203 74 Y CB -1.927 36.512 38.460 -0.035 0.000 1.026 74 Y HN 0.131 nan 8.280 nan 0.000 0.549 75 P HA -0.012 nan 4.420 nan 0.000 0.264 75 P C -0.035 177.194 177.300 -0.118 0.000 1.183 75 P CA 0.996 64.081 63.100 -0.024 0.000 0.763 75 P CB 0.282 31.975 31.700 -0.012 0.000 0.807 76 D N -0.609 119.748 120.400 -0.070 0.000 3.012 76 D HA -0.134 4.506 4.640 -0.001 0.000 0.222 76 D C -0.406 175.817 176.300 -0.129 0.000 1.167 76 D CA 1.146 55.095 54.000 -0.084 0.000 0.854 76 D CB -2.079 38.679 40.800 -0.070 0.000 1.107 76 D HN 0.333 nan 8.370 nan 0.000 0.421 77 T N 0.729 115.203 114.554 -0.134 0.000 2.928 77 T HA 0.048 4.398 4.350 -0.001 0.000 0.305 77 T C 1.237 175.890 174.700 -0.078 0.000 1.035 77 T CA -0.001 62.018 62.100 -0.134 0.000 1.145 77 T CB 1.057 69.884 68.868 -0.069 0.000 0.963 77 T HN -0.007 nan 8.240 nan 0.000 0.545 78 D N 0.982 121.339 120.400 -0.071 0.000 2.338 78 D HA 0.181 4.821 4.640 -0.001 0.000 0.208 78 D C 0.354 176.612 176.300 -0.070 0.000 0.997 78 D CA 0.485 54.451 54.000 -0.056 0.000 0.880 78 D CB 0.739 41.515 40.800 -0.040 0.000 0.980 78 D HN 0.287 nan 8.370 nan 0.000 0.509 79 V N 1.123 120.998 119.914 -0.065 0.000 3.000 79 V HA 0.276 4.396 4.120 -0.001 0.000 0.300 79 V C -1.910 174.153 176.094 -0.052 0.000 1.251 79 V CA -0.799 61.449 62.300 -0.086 0.000 0.972 79 V CB 2.690 34.433 31.823 -0.134 0.000 1.065 79 V HN -0.176 nan 8.190 nan 0.000 0.431 80 I N 6.365 126.907 120.570 -0.046 0.000 2.377 80 I HA 0.431 4.601 4.170 -0.001 0.000 0.293 80 I C -0.317 175.769 176.117 -0.051 0.000 0.987 80 I CA -0.467 60.825 61.300 -0.012 0.000 1.185 80 I CB 1.712 39.724 38.000 0.019 0.000 1.341 80 I HN 0.490 nan 8.210 nan 0.000 0.455 81 L N 6.859 128.041 121.223 -0.069 0.000 2.257 81 L HA 0.454 4.794 4.340 -0.001 0.000 0.290 81 L C 0.008 176.825 176.870 -0.088 0.000 1.044 81 L CA -0.119 54.648 54.840 -0.122 0.000 0.810 81 L CB 1.146 43.082 42.059 -0.206 0.000 1.193 81 L HN 0.509 nan 8.230 nan 0.000 0.425 82 M N 4.234 123.800 119.600 -0.056 0.000 2.072 82 M HA 0.394 4.874 4.480 -0.001 0.000 0.331 82 M C -1.216 175.059 176.300 -0.043 0.000 1.004 82 M CA -0.228 55.044 55.300 -0.048 0.000 0.952 82 M CB 0.963 33.594 32.600 0.052 0.000 1.511 82 M HN 0.624 nan 8.290 nan 0.000 0.422 83 C N 5.294 124.507 119.300 -0.144 0.000 2.397 83 C HA 0.819 5.279 4.460 -0.001 0.000 0.343 83 C C -0.355 174.628 174.990 -0.012 0.000 1.188 83 C CA -0.616 58.320 59.018 -0.136 0.000 1.992 83 C CB 0.855 28.474 27.740 -0.201 0.000 2.358 83 C HN 0.874 nan 8.230 nan 0.000 0.518 84 F N -0.091 119.838 119.950 -0.036 0.000 2.650 84 F HA 0.804 5.331 4.527 0.000 0.000 0.320 84 F C -0.194 175.608 175.800 0.004 0.000 1.091 84 F CA -0.893 57.106 58.000 -0.002 0.000 0.962 84 F CB 0.730 39.752 39.000 0.038 0.000 1.363 84 F HN 0.484 nan 8.300 nan 0.000 0.482 85 S N 0.757 116.538 115.700 0.134 0.000 2.451 85 S HA 0.484 4.954 4.470 -0.001 0.000 0.301 85 S C 0.518 175.233 174.600 0.191 0.000 1.116 85 S CA -0.684 57.532 58.200 0.026 0.000 1.093 85 S CB 1.299 64.529 63.200 0.050 0.000 1.017 85 S HN 0.754 nan 8.310 nan 0.000 0.482 86 I N 1.472 122.084 120.570 0.070 0.000 2.567 86 I HA -0.162 4.008 4.170 -0.001 0.000 0.257 86 I C 2.005 178.192 176.117 0.116 0.000 1.184 86 I CA 1.260 62.661 61.300 0.167 0.000 1.451 86 I CB -0.205 37.845 38.000 0.083 0.000 1.089 86 I HN 0.800 nan 8.210 nan 0.000 0.441 87 D N -0.438 120.010 120.400 0.081 0.000 2.349 87 D HA -0.069 4.570 4.640 -0.001 0.000 0.224 87 D C 0.682 177.025 176.300 0.072 0.000 1.029 87 D CA 0.319 54.358 54.000 0.065 0.000 0.879 87 D CB 0.188 41.021 40.800 0.055 0.000 0.906 87 D HN 0.101 nan 8.370 nan 0.000 0.528 88 S N 0.657 116.416 115.700 0.099 0.000 2.383 88 S HA 0.339 4.809 4.470 -0.001 0.000 0.196 88 S C -2.141 172.502 174.600 0.073 0.000 1.364 88 S CA -1.162 57.095 58.200 0.095 0.000 1.212 88 S CB 1.441 64.711 63.200 0.117 0.000 1.171 88 S HN -0.205 nan 8.310 nan 0.000 0.456 89 P HA -0.088 nan 4.420 nan 0.000 0.218 89 P C 0.701 177.945 177.300 -0.093 0.000 1.146 89 P CA 1.123 64.098 63.100 -0.208 0.000 0.813 89 P CB 0.142 31.679 31.700 -0.272 0.000 0.778 90 D N -0.447 119.998 120.400 0.074 0.000 2.178 90 D HA -0.117 4.522 4.640 -0.001 0.000 0.201 90 D C 2.149 178.516 176.300 0.112 0.000 0.980 90 D CA 1.619 55.698 54.000 0.132 0.000 0.842 90 D CB -0.611 40.308 40.800 0.200 0.000 0.948 90 D HN 0.254 nan 8.370 nan 0.000 0.472 91 S N 0.096 115.875 115.700 0.130 0.000 2.402 91 S HA -0.127 4.342 4.470 -0.001 0.000 0.229 91 S C 1.954 176.655 174.600 0.168 0.000 1.021 91 S CA 0.426 58.744 58.200 0.197 0.000 0.974 91 S CB -0.401 62.940 63.200 0.236 0.000 0.800 91 S HN 0.206 nan 8.310 nan 0.000 0.484 92 L N 1.853 123.061 121.223 -0.025 0.000 2.056 92 L HA 0.074 4.413 4.340 -0.001 0.000 0.207 92 L C 2.437 179.236 176.870 -0.120 0.000 1.078 92 L CA 1.824 56.467 54.840 -0.328 0.000 0.749 92 L CB -0.743 40.892 42.059 -0.707 0.000 0.901 92 L HN 0.128 nan 8.230 nan 0.000 0.433 93 E N -0.065 120.127 120.200 -0.013 0.000 2.204 93 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 93 E C 1.759 178.386 176.600 0.045 0.000 0.990 93 E CA 0.709 57.136 56.400 0.045 0.000 0.821 93 E CB -0.417 29.343 29.700 0.100 0.000 0.750 93 E HN 0.575 nan 8.360 nan 0.000 0.477 94 N N 0.750 119.508 118.700 0.097 0.000 2.512 94 N HA -0.062 4.677 4.740 -0.001 0.000 0.183 94 N C 1.654 177.291 175.510 0.212 0.000 1.073 94 N CA 0.209 53.332 53.050 0.122 0.000 0.911 94 N CB 0.030 38.637 38.487 0.200 0.000 0.964 94 N HN 0.168 nan 8.380 nan 0.000 0.447 95 I N 1.996 122.705 120.570 0.230 0.000 2.099 95 I HA -0.182 3.987 4.170 -0.001 0.000 0.239 95 I C -0.589 175.613 176.117 0.143 0.000 1.066 95 I CA 1.605 63.058 61.300 0.254 0.000 1.324 95 I CB -2.251 35.832 38.000 0.138 0.000 1.037 95 I HN 0.066 nan 8.210 nan 0.000 0.401 96 P HA -0.085 nan 4.420 nan 0.000 0.225 96 P C 1.269 178.550 177.300 -0.031 0.000 1.156 96 P CA 1.226 64.328 63.100 0.005 0.000 0.787 96 P CB 0.049 31.730 31.700 -0.031 0.000 0.802 97 E N 0.103 120.274 120.200 -0.049 0.000 2.122 97 E HA -0.057 4.292 4.350 -0.001 0.000 0.190 97 E C 1.900 178.424 176.600 -0.127 0.000 0.977 97 E CA 0.959 57.301 56.400 -0.097 0.000 0.820 97 E CB 0.163 29.807 29.700 -0.094 0.000 0.770 97 E HN 0.353 nan 8.360 nan 0.000 0.462 98 K N -0.920 119.371 120.400 -0.182 0.000 2.418 98 K HA 0.033 4.353 4.320 -0.001 0.000 0.208 98 K C 1.843 178.232 176.600 -0.352 0.000 1.261 98 K CA -0.044 56.010 56.287 -0.388 0.000 0.874 98 K CB -0.074 31.993 32.500 -0.723 0.000 1.451 98 K HN -0.043 nan 8.250 nan 0.000 0.466 99 W N 1.472 122.813 121.300 0.068 0.000 2.409 99 W HA -0.035 4.625 4.660 0.001 0.000 0.299 99 W C 2.119 178.677 176.519 0.065 0.000 1.203 99 W CA 1.089 58.487 57.345 0.089 0.000 1.298 99 W CB -0.273 29.247 29.460 0.100 0.000 1.127 99 W HN 0.112 nan 8.180 nan 0.000 0.528 100 T N 0.514 115.205 114.554 0.229 0.000 2.737 100 T HA -0.120 4.230 4.350 -0.001 0.000 0.265 100 T C -0.721 174.024 174.700 0.075 0.000 1.038 100 T CA 1.475 63.656 62.100 0.135 0.000 1.144 100 T CB -1.620 67.302 68.868 0.091 0.000 0.866 100 T HN -0.066 nan 8.240 nan 0.000 0.434 101 P HA -0.066 nan 4.420 nan 0.000 0.216 101 P C 1.414 178.734 177.300 0.033 0.000 1.150 101 P CA 1.060 64.164 63.100 0.007 0.000 0.837 101 P CB 0.017 31.696 31.700 -0.034 0.000 0.786 102 E N -0.312 119.933 120.200 0.075 0.000 2.028 102 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 102 E C 1.807 178.511 176.600 0.172 0.000 0.988 102 E CA 1.169 57.681 56.400 0.187 0.000 0.799 102 E CB -0.407 29.447 29.700 0.257 0.000 0.755 102 E HN -0.084 nan 8.360 nan 0.000 0.447 103 V N 1.395 121.363 119.914 0.090 0.000 2.427 103 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 103 V C 2.231 178.277 176.094 -0.079 0.000 1.051 103 V CA 1.944 64.187 62.300 -0.094 0.000 1.048 103 V CB -0.386 31.442 31.823 0.008 0.000 0.666 103 V HN 0.233 nan 8.190 nan 0.000 0.456 104 K N -0.822 119.569 120.400 -0.015 0.000 2.217 104 K HA -0.162 4.158 4.320 -0.001 0.000 0.202 104 K C 2.115 178.670 176.600 -0.076 0.000 1.051 104 K CA 1.331 57.596 56.287 -0.036 0.000 0.952 104 K CB -0.219 32.273 32.500 -0.014 0.000 0.736 104 K HN 0.608 nan 8.250 nan 0.000 0.453 105 H N -0.196 118.761 119.070 -0.188 0.000 2.299 105 H HA -0.027 4.529 4.556 -0.001 0.000 0.302 105 H C 0.291 175.373 175.328 -0.409 0.000 1.078 105 H CA 1.310 57.148 56.048 -0.350 0.000 1.323 105 H CB 0.121 29.562 29.762 -0.535 0.000 1.381 105 H HN -0.095 nan 8.280 nan 0.000 0.498 109 N N -1.107 117.575 118.700 -0.031 0.000 2.800 109 N HA -0.084 4.655 4.740 -0.001 0.000 0.250 109 N C -0.164 175.339 175.510 -0.011 0.000 1.078 109 N CA 0.943 53.984 53.050 -0.015 0.000 0.804 109 N CB -1.315 37.163 38.487 -0.015 0.000 1.135 109 N HN 0.323 nan 8.380 nan 0.000 0.565 110 V N 2.348 122.251 119.914 -0.019 0.000 2.439 110 V HA 0.330 4.450 4.120 -0.001 0.000 0.282 110 V C -1.521 174.565 176.094 -0.014 0.000 1.039 110 V CA -1.158 61.127 62.300 -0.024 0.000 0.913 110 V CB 1.503 33.305 31.823 -0.034 0.000 0.983 110 V HN -0.015 nan 8.190 nan 0.000 0.460 111 P HA 0.257 nan 4.420 nan 0.000 0.268 111 P C -0.787 176.503 177.300 -0.017 0.000 1.205 111 P CA 0.119 63.214 63.100 -0.008 0.000 0.771 111 P CB 0.836 32.458 31.700 -0.130 0.000 0.858 112 I N 3.574 124.175 120.570 0.051 0.000 2.378 112 I HA 0.288 4.458 4.170 -0.001 0.000 0.291 112 I C 0.201 176.370 176.117 0.088 0.000 0.992 112 I CA -0.976 60.354 61.300 0.050 0.000 1.154 112 I CB 1.451 39.493 38.000 0.071 0.000 1.315 112 I HN 0.081 nan 8.210 nan 0.000 0.448 113 I N 6.782 127.370 120.570 0.030 0.000 2.321 113 I HA 0.255 4.425 4.170 -0.001 0.000 0.291 113 I C -0.208 175.944 176.117 0.058 0.000 0.998 113 I CA -0.723 60.607 61.300 0.050 0.000 1.227 113 I CB 1.194 39.158 38.000 -0.059 0.000 1.368 113 I HN 0.359 nan 8.210 nan 0.000 0.466 114 L N 8.502 129.816 121.223 0.153 0.000 2.290 114 L HA 0.435 4.775 4.340 -0.001 0.000 0.284 114 L C -0.429 176.561 176.870 0.201 0.000 1.078 114 L CA 0.067 55.049 54.840 0.237 0.000 0.815 114 L CB 1.123 43.396 42.059 0.356 0.000 1.162 114 L HN 0.321 nan 8.230 nan 0.000 0.435 115 V N 4.831 124.774 119.914 0.049 0.000 2.444 115 V HA 0.554 4.674 4.120 -0.001 0.000 0.294 115 V C 0.559 176.371 176.094 -0.470 0.000 1.022 115 V CA -0.554 61.628 62.300 -0.197 0.000 0.850 115 V CB 1.392 33.065 31.823 -0.250 0.000 0.992 115 V HN 0.890 nan 8.190 nan 0.000 0.426 116 G N 3.615 112.057 108.800 -0.598 0.000 2.356 116 G HA2 0.356 4.316 3.960 -0.001 0.000 0.300 116 G HA3 0.356 4.316 3.960 -0.001 0.000 0.300 116 G C -0.189 174.374 174.900 -0.563 0.000 1.107 116 G CA -0.314 44.163 45.100 -1.038 0.000 0.960 116 G HN 0.565 nan 8.290 nan 0.000 0.418 117 N N 1.031 119.422 118.700 -0.515 0.000 2.458 117 N HA 0.295 5.034 4.740 -0.001 0.000 0.271 117 N C 0.498 175.905 175.510 -0.172 0.000 1.210 117 N CA -0.416 52.474 53.050 -0.266 0.000 0.978 117 N CB 0.797 39.164 38.487 -0.199 0.000 1.206 117 N HN 0.562 nan 8.380 nan 0.000 0.536 118 K N -0.617 119.718 120.400 -0.108 0.000 3.125 118 K HA -0.228 4.091 4.320 -0.001 0.000 0.268 118 K C 0.610 177.173 176.600 -0.062 0.000 1.078 118 K CA 0.412 56.657 56.287 -0.069 0.000 0.775 118 K CB -0.891 31.590 32.500 -0.032 0.000 1.253 118 K HN 0.555 nan 8.250 nan 0.000 0.486 119 K N 1.847 122.200 120.400 -0.079 0.000 2.211 119 K HA -0.188 4.132 4.320 -0.001 0.000 0.204 119 K C 1.564 178.141 176.600 -0.040 0.000 1.047 119 K CA 2.058 58.312 56.287 -0.055 0.000 0.935 119 K CB 0.032 32.490 32.500 -0.070 0.000 0.728 119 K HN 0.469 nan 8.250 nan 0.000 0.452 120 D N 0.541 120.906 120.400 -0.057 0.000 2.309 120 D HA -0.203 4.437 4.640 -0.001 0.000 0.212 120 D C 1.573 177.855 176.300 -0.029 0.000 0.968 120 D CA 0.815 54.782 54.000 -0.054 0.000 0.882 120 D CB -0.143 40.604 40.800 -0.089 0.000 0.918 120 D HN 0.337 nan 8.370 nan 0.000 0.503 121 L N -0.075 121.138 121.223 -0.017 0.000 2.592 121 L HA 0.168 4.508 4.340 -0.001 0.000 0.227 121 L C 2.680 179.561 176.870 0.018 0.000 1.127 121 L CA -0.246 54.599 54.840 0.008 0.000 0.884 121 L CB -0.209 41.862 42.059 0.020 0.000 1.065 121 L HN -0.067 nan 8.230 nan 0.000 0.457 122 R N 0.814 121.323 120.500 0.015 0.000 2.103 122 R HA -0.231 4.109 4.340 -0.001 0.000 0.242 122 R C 1.795 178.109 176.300 0.023 0.000 1.142 122 R CA 1.791 57.907 56.100 0.026 0.000 0.960 122 R CB 0.067 30.385 30.300 0.029 0.000 0.858 122 R HN 0.299 nan 8.270 nan 0.000 0.439 123 Q N -0.029 119.781 119.800 0.017 0.000 2.194 123 Q HA 0.060 4.399 4.340 -0.001 0.000 0.214 123 Q C -1.039 174.972 176.000 0.018 0.000 0.838 123 Q CA -0.205 55.608 55.803 0.017 0.000 0.972 123 Q CB 0.749 29.495 28.738 0.013 0.000 1.131 123 Q HN 0.251 nan 8.270 nan 0.000 0.498 124 D N -0.130 120.283 120.400 0.023 0.000 2.458 124 D HA -0.101 4.539 4.640 -0.001 0.000 0.243 124 D C 0.985 177.312 176.300 0.044 0.000 1.146 124 D CA 0.271 54.292 54.000 0.035 0.000 0.877 124 D CB 1.089 41.915 40.800 0.045 0.000 1.176 124 D HN -0.004 nan 8.370 nan 0.000 0.461 125 E N 2.303 122.535 120.200 0.053 0.000 2.072 125 E HA -0.236 4.113 4.350 -0.001 0.000 0.191 125 E C 1.459 178.101 176.600 0.070 0.000 0.985 125 E CA 1.543 57.974 56.400 0.052 0.000 0.801 125 E CB -0.249 29.480 29.700 0.049 0.000 0.750 125 E HN 0.744 nan 8.360 nan 0.000 0.452 126 H N -0.868 118.207 119.070 0.009 0.000 2.353 126 H HA -0.043 4.513 4.556 -0.001 0.000 0.300 126 H C 1.809 177.147 175.328 0.015 0.000 1.090 126 H CA 2.383 58.438 56.048 0.012 0.000 1.327 126 H CB -0.321 29.448 29.762 0.012 0.000 1.383 126 H HN 0.128 nan 8.280 nan 0.000 0.508 127 T N 0.367 114.914 114.554 -0.013 0.000 2.708 127 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 127 T C 2.067 176.721 174.700 -0.076 0.000 1.037 127 T CA 1.532 63.594 62.100 -0.064 0.000 1.146 127 T CB -0.131 68.752 68.868 0.026 0.000 0.865 127 T HN 0.350 nan 8.240 nan 0.000 0.435 128 R N 0.432 120.912 120.500 -0.034 0.000 2.081 128 R HA 0.008 4.347 4.340 -0.001 0.000 0.235 128 R C 2.718 178.991 176.300 -0.045 0.000 1.131 128 R CA 1.260 57.347 56.100 -0.023 0.000 0.960 128 R CB -0.189 30.110 30.300 -0.002 0.000 0.856 128 R HN 0.270 nan 8.270 nan 0.000 0.436 129 R N 0.724 121.184 120.500 -0.066 0.000 2.075 129 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 129 R C 1.815 178.054 176.300 -0.102 0.000 1.126 129 R CA 1.352 57.411 56.100 -0.068 0.000 0.963 129 R CB 0.087 30.356 30.300 -0.052 0.000 0.858 129 R HN 0.093 nan 8.270 nan 0.000 0.435 130 E N 0.769 120.853 120.200 -0.194 0.000 2.047 130 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 130 E C 2.091 178.635 176.600 -0.093 0.000 0.987 130 E CA 1.086 57.376 56.400 -0.185 0.000 0.799 130 E CB -0.185 29.323 29.700 -0.321 0.000 0.752 130 E HN 0.411 nan 8.360 nan 0.000 0.449 131 L N 0.342 121.521 121.223 -0.073 0.000 2.093 131 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 131 L C 2.479 179.338 176.870 -0.018 0.000 1.085 131 L CA 0.888 55.712 54.840 -0.028 0.000 0.755 131 L CB -0.475 41.580 42.059 -0.007 0.000 0.904 131 L HN 0.047 nan 8.230 nan 0.000 0.435 132 A N 1.242 124.048 122.820 -0.024 0.000 1.933 132 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 132 A C 2.302 179.877 177.584 -0.016 0.000 1.175 132 A CA 1.988 54.017 52.037 -0.014 0.000 0.628 132 A CB -0.471 18.521 19.000 -0.013 0.000 0.814 132 A HN 0.535 nan 8.150 nan 0.000 0.444 133 K N -1.223 119.162 120.400 -0.025 0.000 2.362 133 K HA -0.036 4.284 4.320 -0.001 0.000 0.200 133 K C 0.989 177.574 176.600 -0.024 0.000 1.046 133 K CA 1.383 57.656 56.287 -0.023 0.000 0.952 133 K CB -0.134 32.351 32.500 -0.025 0.000 0.753 133 K HN 0.348 nan 8.250 nan 0.000 0.466 134 M N 1.069 120.654 119.600 -0.025 0.000 2.419 134 M HA 0.181 4.661 4.480 -0.001 0.000 0.252 134 M C -0.415 175.874 176.300 -0.018 0.000 1.143 134 M CA 0.321 55.602 55.300 -0.031 0.000 0.985 134 M CB -0.007 32.571 32.600 -0.037 0.000 1.489 134 M HN 0.131 nan 8.290 nan 0.000 0.484 135 K N 0.886 121.281 120.400 -0.008 0.000 3.129 135 K HA -0.204 4.115 4.320 -0.001 0.000 0.273 135 K C -0.176 176.437 176.600 0.021 0.000 1.123 135 K CA 0.765 57.053 56.287 0.002 0.000 0.800 135 K CB -1.390 31.108 32.500 -0.004 0.000 1.238 135 K HN 0.545 nan 8.250 nan 0.000 0.492 136 Q N 0.061 119.878 119.800 0.029 0.000 2.495 136 Q HA 0.491 4.830 4.340 -0.001 0.000 0.283 136 Q C -0.423 175.606 176.000 0.048 0.000 1.097 136 Q CA -0.983 54.857 55.803 0.062 0.000 0.836 136 Q CB 2.078 30.863 28.738 0.078 0.000 1.426 136 Q HN 0.330 nan 8.270 nan 0.000 0.459 137 E N -0.944 119.294 120.200 0.064 0.000 2.433 137 E HA 0.531 4.881 4.350 -0.001 0.000 0.278 137 E C -2.855 173.770 176.600 0.042 0.000 0.976 137 E CA -2.345 54.081 56.400 0.044 0.000 0.793 137 E CB 1.543 31.270 29.700 0.045 0.000 1.311 137 E HN 0.147 nan 8.360 nan 0.000 0.460 138 P HA -0.034 nan 4.420 nan 0.000 0.268 138 P C -0.364 176.960 177.300 0.041 0.000 1.208 138 P CA -0.292 62.832 63.100 0.040 0.000 0.777 138 P CB 0.417 32.143 31.700 0.043 0.000 0.875 139 V N 4.011 123.954 119.914 0.049 0.000 2.557 139 V HA -0.062 4.058 4.120 -0.001 0.000 0.301 139 V C 1.206 177.353 176.094 0.088 0.000 1.026 139 V CA 0.578 62.900 62.300 0.037 0.000 1.137 139 V CB -0.560 31.340 31.823 0.129 0.000 0.917 139 V HN 0.460 nan 8.190 nan 0.000 0.484 140 R N 3.262 123.801 120.500 0.065 0.000 2.490 140 R HA 0.252 4.592 4.340 -0.001 0.000 0.278 140 R C 1.418 177.780 176.300 0.104 0.000 1.069 140 R CA -0.361 55.785 56.100 0.078 0.000 1.080 140 R CB 0.573 30.909 30.300 0.059 0.000 1.030 140 R HN 0.746 nan 8.270 nan 0.000 0.491 141 S N 1.848 117.626 115.700 0.130 0.000 2.387 141 S HA -0.187 4.283 4.470 -0.001 0.000 0.230 141 S C 1.667 176.330 174.600 0.104 0.000 1.035 141 S CA 1.773 60.092 58.200 0.197 0.000 1.014 141 S CB -0.121 63.188 63.200 0.181 0.000 0.836 141 S HN 0.735 nan 8.310 nan 0.000 0.466 142 E N 1.614 121.843 120.200 0.049 0.000 2.204 142 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 142 E C 1.447 178.013 176.600 -0.056 0.000 0.989 142 E CA 1.044 57.443 56.400 -0.001 0.000 0.824 142 E CB -0.402 29.304 29.700 0.009 0.000 0.756 142 E HN 0.605 nan 8.360 nan 0.000 0.477 143 E N 0.852 121.025 120.200 -0.045 0.000 2.072 143 E HA -0.056 4.294 4.350 -0.001 0.000 0.190 143 E C 2.201 178.667 176.600 -0.224 0.000 0.982 143 E CA 0.918 57.269 56.400 -0.082 0.000 0.803 143 E CB -0.267 29.415 29.700 -0.030 0.000 0.755 143 E HN 0.476 nan 8.360 nan 0.000 0.453 144 G N 1.505 110.141 108.800 -0.274 0.000 2.421 144 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.216 144 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.216 144 G C 1.671 175.948 174.900 -1.039 0.000 1.171 144 G CA 0.944 45.655 45.100 -0.648 0.000 0.775 144 G HN 0.066 nan 8.290 nan 0.000 0.543 145 R N 0.984 121.019 120.500 -0.776 0.000 2.081 145 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 145 R C 2.125 178.276 176.300 -0.249 0.000 1.131 145 R CA 2.002 57.838 56.100 -0.440 0.000 0.960 145 R CB -0.989 29.237 30.300 -0.122 0.000 0.856 145 R HN 0.399 nan 8.270 nan 0.000 0.436 146 D N -0.868 119.415 120.400 -0.194 0.000 2.117 146 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 146 D C 1.792 178.013 176.300 -0.131 0.000 0.987 146 D CA 1.595 55.521 54.000 -0.123 0.000 0.829 146 D CB -0.086 40.659 40.800 -0.091 0.000 0.961 146 D HN 0.252 nan 8.370 nan 0.000 0.460 147 M N 0.324 119.812 119.600 -0.186 0.000 2.132 147 M HA 0.071 4.551 4.480 -0.001 0.000 0.263 147 M C 1.962 178.199 176.300 -0.104 0.000 1.065 147 M CA 1.681 56.890 55.300 -0.151 0.000 1.122 147 M CB -0.631 31.842 32.600 -0.212 0.000 1.365 147 M HN 0.113 nan 8.290 nan 0.000 0.411 148 A N 0.223 122.960 122.820 -0.138 0.000 1.902 148 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 148 A C 1.952 179.526 177.584 -0.018 0.000 1.181 148 A CA 2.069 54.087 52.037 -0.032 0.000 0.623 148 A CB -1.006 17.999 19.000 0.009 0.000 0.818 148 A HN 0.628 nan 8.150 nan 0.000 0.443 149 N N -0.384 118.287 118.700 -0.048 0.000 2.120 149 N HA -0.160 4.580 4.740 -0.001 0.000 0.188 149 N C 1.829 177.323 175.510 -0.028 0.000 1.024 149 N CA 1.438 54.468 53.050 -0.033 0.000 0.852 149 N CB -0.512 37.951 38.487 -0.041 0.000 1.003 149 N HN 0.589 nan 8.380 nan 0.000 0.424 150 R N 1.163 121.640 120.500 -0.037 0.000 2.105 150 R HA -0.049 4.290 4.340 -0.001 0.000 0.239 150 R C 1.856 178.147 176.300 -0.016 0.000 1.135 150 R CA 1.107 57.189 56.100 -0.031 0.000 0.967 150 R CB -0.165 30.111 30.300 -0.041 0.000 0.861 150 R HN 0.383 nan 8.270 nan 0.000 0.442 151 I N -2.299 118.268 120.570 -0.005 0.000 3.812 151 I HA 0.223 4.392 4.170 -0.001 0.000 0.320 151 I C -0.384 175.747 176.117 0.023 0.000 1.276 151 I CA -0.019 61.290 61.300 0.014 0.000 1.164 151 I CB 0.520 38.540 38.000 0.034 0.000 1.009 151 I HN -0.081 nan 8.210 nan 0.000 0.431 152 S N 1.199 116.909 115.700 0.016 0.000 3.682 152 S HA -0.167 4.302 4.470 -0.001 0.000 0.354 152 S C 0.716 175.346 174.600 0.049 0.000 1.034 152 S CA 0.425 58.638 58.200 0.021 0.000 1.084 152 S CB -2.059 61.151 63.200 0.016 0.000 0.903 152 S HN 0.921 nan 8.310 nan 0.000 0.470 153 A N 0.197 123.055 122.820 0.063 0.000 2.425 153 A HA 0.614 4.933 4.320 -0.001 0.000 0.242 153 A C 0.815 178.478 177.584 0.132 0.000 1.077 153 A CA 0.197 52.301 52.037 0.112 0.000 0.781 153 A CB 0.026 19.102 19.000 0.127 0.000 1.020 153 A HN 0.611 nan 8.150 nan 0.000 0.494 154 F N 1.589 121.552 119.950 0.021 0.000 2.216 154 F HA 0.241 4.768 4.527 -0.001 0.000 0.300 154 F C 1.152 176.965 175.800 0.023 0.000 1.085 154 F CA 1.821 59.829 58.000 0.013 0.000 1.326 154 F CB 0.054 39.054 39.000 0.001 0.000 1.027 154 F HN 0.754 nan 8.300 nan 0.000 0.497 155 G N -2.047 106.892 108.800 0.231 0.000 2.559 155 G HA2 0.371 4.331 3.960 -0.001 0.000 0.291 155 G HA3 0.371 4.331 3.960 -0.001 0.000 0.291 155 G C -2.531 172.498 174.900 0.216 0.000 1.424 155 G CA -0.537 44.652 45.100 0.149 0.000 0.786 155 G HN 0.029 nan 8.290 nan 0.000 0.485 156 Y N 0.118 120.443 120.300 0.042 0.000 2.373 156 Y HA 0.815 5.365 4.550 0.000 0.000 0.336 156 Y C -1.219 174.693 175.900 0.021 0.000 0.979 156 Y CA -1.210 56.917 58.100 0.044 0.000 1.080 156 Y CB 1.520 40.014 38.460 0.056 0.000 1.190 156 Y HN 0.551 nan 8.280 nan 0.000 0.446 157 L N 5.087 125.922 121.223 -0.648 0.000 2.424 157 L HA 0.568 4.908 4.340 -0.001 0.000 0.258 157 L C -1.083 175.346 176.870 -0.734 0.000 0.995 157 L CA -0.964 53.517 54.840 -0.599 0.000 0.821 157 L CB 2.903 44.787 42.059 -0.292 0.000 1.383 157 L HN 0.596 nan 8.230 nan 0.000 0.410 158 E N 0.734 120.627 120.200 -0.512 0.000 2.227 158 E HA 0.645 4.995 4.350 -0.001 0.000 0.268 158 E C -1.253 175.208 176.600 -0.231 0.000 0.907 158 E CA -0.677 55.506 56.400 -0.362 0.000 0.786 158 E CB 2.607 32.163 29.700 -0.239 0.000 1.191 158 E HN 0.658 nan 8.360 nan 0.000 0.411 159 C N -0.518 118.663 119.300 -0.198 0.000 3.318 159 C HA 0.814 5.274 4.460 -0.001 0.000 0.322 159 C C -0.688 174.235 174.990 -0.112 0.000 1.398 159 C CA -0.897 58.041 59.018 -0.132 0.000 1.339 159 C CB 1.359 29.030 27.740 -0.115 0.000 1.668 159 C HN 0.606 nan 8.230 nan 0.000 0.462 160 S N 0.141 115.790 115.700 -0.085 0.000 2.756 160 S HA 0.624 5.093 4.470 -0.001 0.000 0.303 160 S C 0.754 175.307 174.600 -0.078 0.000 1.135 160 S CA 0.314 58.458 58.200 -0.093 0.000 1.066 160 S CB 1.186 64.320 63.200 -0.110 0.000 1.008 160 S HN 1.946 nan 8.310 nan 0.000 0.482 161 A N 5.164 127.960 122.820 -0.039 0.000 1.940 161 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 161 A C 2.018 179.531 177.584 -0.119 0.000 1.176 161 A CA 1.857 53.923 52.037 0.047 0.000 0.631 161 A CB -0.519 18.610 19.000 0.216 0.000 0.814 161 A HN 0.834 nan 8.150 nan 0.000 0.446 162 K N -0.572 119.532 120.400 -0.493 0.000 2.026 162 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 162 K C 1.951 178.257 176.600 -0.489 0.000 1.048 162 K CA 1.970 57.623 56.287 -1.057 0.000 0.929 162 K CB -0.230 31.710 32.500 -0.933 0.000 0.713 162 K HN 0.613 nan 8.250 nan 0.000 0.439 163 T N -2.527 111.865 114.554 -0.271 0.000 3.060 163 T HA 0.195 4.545 4.350 -0.001 0.000 0.249 163 T C 0.475 175.120 174.700 -0.092 0.000 1.079 163 T CA 0.250 62.257 62.100 -0.156 0.000 1.013 163 T CB 0.059 68.856 68.868 -0.117 0.000 0.975 163 T HN 0.327 nan 8.240 nan 0.000 0.518 164 K N 0.102 120.456 120.400 -0.077 0.000 3.553 164 K HA -0.181 4.139 4.320 -0.001 0.000 0.303 164 K C 0.148 176.739 176.600 -0.016 0.000 1.327 164 K CA 1.081 57.355 56.287 -0.022 0.000 0.983 164 K CB -1.632 30.865 32.500 -0.006 0.000 1.275 164 K HN 0.710 nan 8.250 nan 0.000 0.453 165 E N 0.875 121.051 120.200 -0.039 0.000 2.480 165 E HA 0.081 4.430 4.350 -0.001 0.000 0.258 165 E C 1.220 177.800 176.600 -0.033 0.000 0.984 165 E CA 1.164 57.544 56.400 -0.034 0.000 0.930 165 E CB 0.137 29.809 29.700 -0.046 0.000 0.936 165 E HN 0.391 nan 8.360 nan 0.000 0.466 166 G N 2.919 111.707 108.800 -0.021 0.000 2.189 166 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.267 166 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.267 166 G C 0.853 175.748 174.900 -0.008 0.000 0.975 166 G CA 0.381 45.463 45.100 -0.030 0.000 0.644 166 G HN 0.486 nan 8.290 nan 0.000 0.537 167 V N 1.016 120.955 119.914 0.041 0.000 2.270 167 V HA -0.149 3.971 4.120 -0.001 0.000 0.245 167 V C 2.839 179.063 176.094 0.216 0.000 1.043 167 V CA 2.770 65.146 62.300 0.125 0.000 1.014 167 V CB -0.484 31.431 31.823 0.153 0.000 0.645 167 V HN 0.593 nan 8.190 nan 0.000 0.447 168 R N 0.190 120.807 120.500 0.195 0.000 2.103 168 R HA -0.257 4.083 4.340 -0.001 0.000 0.242 168 R C 2.193 178.582 176.300 0.148 0.000 1.142 168 R CA 2.249 58.489 56.100 0.233 0.000 0.960 168 R CB -0.190 30.208 30.300 0.164 0.000 0.858 168 R HN 0.530 nan 8.270 nan 0.000 0.439 169 E N -0.100 120.140 120.200 0.066 0.000 2.153 169 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 169 E C 1.948 178.514 176.600 -0.057 0.000 0.988 169 E CA 1.161 57.567 56.400 0.010 0.000 0.811 169 E CB -0.090 29.601 29.700 -0.014 0.000 0.746 169 E HN 0.125 nan 8.360 nan 0.000 0.466 170 V N 0.244 120.087 119.914 -0.119 0.000 2.287 170 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 170 V C 1.770 177.580 176.094 -0.472 0.000 1.053 170 V CA 1.816 63.922 62.300 -0.323 0.000 1.027 170 V CB -0.487 31.062 31.823 -0.458 0.000 0.646 170 V HN 0.239 nan 8.190 nan 0.000 0.447 171 F N 0.162 119.925 119.950 -0.312 0.000 2.325 171 F HA -0.042 4.485 4.527 0.001 0.000 0.299 171 F C 2.389 178.063 175.800 -0.209 0.000 1.090 171 F CA 1.190 58.930 58.000 -0.434 0.000 1.392 171 F CB -0.381 37.949 39.000 -1.117 0.000 1.053 171 F HN 0.188 nan 8.300 nan 0.000 0.521 172 E N 0.019 120.236 120.200 0.029 0.000 2.072 172 E HA -0.256 4.093 4.350 -0.001 0.000 0.191 172 E C 2.203 178.803 176.600 -0.000 0.000 0.985 172 E CA 1.346 57.771 56.400 0.042 0.000 0.801 172 E CB -0.267 29.471 29.700 0.063 0.000 0.750 172 E HN 0.409 nan 8.360 nan 0.000 0.452 173 M N 0.739 120.321 119.600 -0.031 0.000 2.086 173 M HA -0.170 4.310 4.480 -0.001 0.000 0.261 173 M C 2.323 178.553 176.300 -0.117 0.000 1.067 173 M CA 1.754 57.050 55.300 -0.006 0.000 1.116 173 M CB -0.074 32.536 32.600 0.016 0.000 1.348 173 M HN 0.140 nan 8.290 nan 0.000 0.407 174 A N -0.326 122.380 122.820 -0.190 0.000 1.908 174 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 174 A C 2.053 179.525 177.584 -0.187 0.000 1.181 174 A CA 2.361 54.255 52.037 -0.237 0.000 0.627 174 A CB -1.303 17.534 19.000 -0.272 0.000 0.818 174 A HN 0.600 nan 8.150 nan 0.000 0.445 175 T N -0.430 114.067 114.554 -0.095 0.000 2.777 175 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 175 T C 2.054 176.709 174.700 -0.075 0.000 1.040 175 T CA 1.485 63.560 62.100 -0.042 0.000 1.141 175 T CB -0.235 68.652 68.868 0.032 0.000 0.868 175 T HN 0.524 nan 8.240 nan 0.000 0.444 176 R N 0.986 121.443 120.500 -0.071 0.000 2.091 176 R HA -0.017 4.323 4.340 -0.001 0.000 0.238 176 R C 2.803 178.984 176.300 -0.199 0.000 1.136 176 R CA 1.369 57.442 56.100 -0.045 0.000 0.959 176 R CB -0.482 29.864 30.300 0.076 0.000 0.856 176 R HN 0.367 nan 8.270 nan 0.000 0.437 177 A N 0.585 123.066 122.820 -0.565 0.000 1.898 177 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 177 A C 2.370 179.701 177.584 -0.421 0.000 1.181 177 A CA 1.659 53.096 52.037 -0.999 0.000 0.620 177 A CB -0.987 17.117 19.000 -1.493 0.000 0.819 177 A HN 0.471 nan 8.150 nan 0.000 0.442 178 G N -0.614 108.024 108.800 -0.269 0.000 2.471 178 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.219 178 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.219 178 G C 1.470 176.321 174.900 -0.081 0.000 1.125 178 G CA 0.873 45.889 45.100 -0.140 0.000 0.775 178 G HN 0.430 nan 8.290 nan 0.000 0.548 179 L N -0.077 121.103 121.223 -0.071 0.000 2.209 179 L HA 0.141 4.481 4.340 -0.001 0.000 0.207 179 L C 2.014 178.878 176.870 -0.009 0.000 1.094 179 L CA 0.383 55.209 54.840 -0.024 0.000 0.790 179 L CB -0.127 41.929 42.059 -0.005 0.000 0.932 179 L HN 0.458 nan 8.230 nan 0.000 0.447 180 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 180 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 180 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 180 Q CB 0.000 28.789 28.738 0.084 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481