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 3exf_1_A DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRYG DATA SEQUENCE MGTAVERAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHGHSMSDPG VAYRTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 175.981 176.300 -0.532 0.000 1.140 0 M CA 0.000 54.980 55.300 -0.533 0.000 0.988 0 M CB 0.000 32.475 32.600 -0.209 0.000 1.302 1 F N 1.728 121.673 119.950 -0.009 0.000 2.483 1 F HA 0.906 5.521 4.527 0.146 0.000 0.329 1 F C 1.039 176.835 175.800 -0.007 0.000 1.064 1 F CA -0.650 57.346 58.000 -0.008 0.000 0.986 1 F CB 1.759 40.754 39.000 -0.009 0.000 1.218 1 F HN 1.184 nan 8.300 nan 0.000 0.484 2 A N 1.151 124.094 122.820 0.206 0.000 2.332 2 A HA 0.292 4.699 4.320 0.145 0.000 0.258 2 A C 0.743 178.388 177.584 0.100 0.000 1.087 2 A CA -0.307 51.791 52.037 0.102 0.000 0.802 2 A CB 0.220 19.263 19.000 0.071 0.000 1.042 2 A HN 0.796 nan 8.150 nan 0.000 0.489 3 N N -0.467 118.268 118.700 0.057 0.000 2.414 3 N HA 0.109 4.936 4.740 0.145 0.000 0.177 3 N C -0.690 174.840 175.510 0.034 0.000 1.062 3 N CA 1.135 54.213 53.050 0.046 0.000 0.890 3 N CB 0.207 38.713 38.487 0.032 0.000 1.070 3 N HN 0.895 nan 8.380 nan 0.000 0.454 4 D N -1.374 119.044 120.400 0.029 0.000 2.639 4 D HA 0.660 5.387 4.640 0.145 0.000 0.271 4 D C -1.449 174.850 176.300 -0.003 0.000 1.254 4 D CA -0.910 53.109 54.000 0.032 0.000 0.810 4 D CB 1.283 42.099 40.800 0.026 0.000 1.351 4 D HN -0.004 nan 8.370 nan 0.000 0.427 5 A N -0.343 122.462 122.820 -0.025 0.000 2.572 5 A HA 0.726 5.133 4.320 0.145 0.000 0.295 5 A C -0.790 176.587 177.584 -0.345 0.000 1.072 5 A CA -0.792 51.096 52.037 -0.249 0.000 0.691 5 A CB 1.784 20.526 19.000 -0.430 0.000 1.291 5 A HN 0.474 nan 8.150 nan 0.000 0.404 6 T N 1.397 115.704 114.554 -0.413 0.000 2.882 6 T HA 0.633 5.070 4.350 0.145 0.000 0.287 6 T C -1.005 173.369 174.700 -0.543 0.000 0.992 6 T CA 0.569 62.494 62.100 -0.292 0.000 1.076 6 T CB -0.144 68.626 68.868 -0.163 0.000 0.961 6 T HN 0.317 nan 8.240 nan 0.000 0.490 7 F N 0.988 120.950 119.950 0.019 0.000 2.563 7 F HA 0.387 5.002 4.527 0.146 0.000 0.316 7 F C 0.565 176.371 175.800 0.011 0.000 1.076 7 F CA -1.198 56.812 58.000 0.017 0.000 0.921 7 F CB 1.623 40.637 39.000 0.023 0.000 1.209 7 F HN 0.460 nan 8.300 nan 0.000 0.462 8 E N 4.110 124.416 120.200 0.176 0.000 2.229 8 E HA 0.472 4.909 4.350 0.145 0.000 0.283 8 E C -0.637 176.020 176.600 0.095 0.000 1.030 8 E CA -0.472 55.987 56.400 0.098 0.000 0.836 8 E CB 1.501 31.236 29.700 0.060 0.000 1.068 8 E HN 0.506 nan 8.360 nan 0.000 0.401 9 I N -1.353 119.253 120.570 0.059 0.000 2.740 9 I HA 0.438 4.695 4.170 0.145 0.000 0.303 9 I C -0.486 175.630 176.117 -0.001 0.000 1.044 9 I CA -1.369 59.947 61.300 0.028 0.000 1.064 9 I CB 1.781 39.795 38.000 0.025 0.000 1.249 9 I HN 0.253 nan 8.210 nan 0.000 0.433 10 K N 3.501 123.892 120.400 -0.016 0.000 2.472 10 K HA 0.003 4.410 4.320 0.145 0.000 0.280 10 K C -0.173 176.397 176.600 -0.049 0.000 1.028 10 K CA 0.022 56.290 56.287 -0.030 0.000 1.045 10 K CB 0.439 32.917 32.500 -0.037 0.000 0.902 10 K HN 0.486 nan 8.250 nan 0.000 0.478 11 K N 2.803 123.173 120.400 -0.050 0.000 2.491 11 K HA -0.087 4.320 4.320 0.145 0.000 0.279 11 K C -0.470 176.075 176.600 -0.090 0.000 1.026 11 K CA -0.072 56.174 56.287 -0.069 0.000 1.070 11 K CB 0.202 32.670 32.500 -0.054 0.000 0.887 11 K HN 0.526 nan 8.250 nan 0.000 0.481 12 C N 4.163 123.390 119.300 -0.121 0.000 2.656 12 C HA 0.109 4.656 4.460 0.145 0.000 0.391 12 C C -0.124 174.778 174.990 -0.146 0.000 1.300 12 C CA -0.696 58.233 59.018 -0.148 0.000 2.302 12 C CB -0.016 27.620 27.740 -0.174 0.000 2.655 12 C HN 0.789 nan 8.230 nan 0.000 0.656 13 D N 2.169 122.443 120.400 -0.209 0.000 2.351 13 D HA 0.363 5.090 4.640 0.145 0.000 0.251 13 D C -0.319 175.905 176.300 -0.126 0.000 1.137 13 D CA 0.435 54.317 54.000 -0.197 0.000 0.879 13 D CB 0.654 41.219 40.800 -0.391 0.000 1.181 13 D HN 0.342 nan 8.370 nan 0.000 0.448 14 L N 2.003 123.257 121.223 0.051 0.000 2.334 14 L HA 0.436 4.863 4.340 0.145 0.000 0.273 14 L C -0.152 176.910 176.870 0.321 0.000 1.013 14 L CA -0.936 53.989 54.840 0.142 0.000 0.816 14 L CB 1.556 43.648 42.059 0.054 0.000 1.278 14 L HN 0.378 nan 8.230 nan 0.000 0.431 15 H N 2.483 121.681 119.070 0.214 0.000 2.744 15 H HA 0.424 5.068 4.556 0.147 0.000 0.339 15 H C -0.391 174.964 175.328 0.044 0.000 1.004 15 H CA -0.776 55.332 56.048 0.100 0.000 1.257 15 H CB 0.927 30.680 29.762 -0.015 0.000 1.552 15 H HN 0.531 nan 8.280 nan 0.000 0.522 16 R N 2.919 123.115 120.500 -0.506 0.000 3.641 16 R HA -0.169 4.258 4.340 0.145 0.000 0.286 16 R C -1.089 175.151 176.300 -0.100 0.000 1.153 16 R CA 1.020 56.919 56.100 -0.335 0.000 0.775 16 R CB -2.119 27.921 30.300 -0.433 0.000 1.215 16 R HN 0.437 nan 8.270 nan 0.000 0.474 17 L N -1.452 119.756 121.223 -0.025 0.000 2.388 17 L HA 0.328 4.755 4.340 0.145 0.000 0.264 17 L C 1.343 178.244 176.870 0.052 0.000 0.998 17 L CA -0.833 54.039 54.840 0.054 0.000 0.817 17 L CB 1.844 43.967 42.059 0.107 0.000 1.338 17 L HN -0.086 nan 8.230 nan 0.000 0.414 18 E N 0.475 120.718 120.200 0.071 0.000 2.122 18 E HA 0.023 4.460 4.350 0.145 0.000 0.190 18 E C -0.363 176.266 176.600 0.047 0.000 0.977 18 E CA 0.836 57.267 56.400 0.053 0.000 0.820 18 E CB 0.419 30.152 29.700 0.055 0.000 0.770 18 E HN 0.566 nan 8.360 nan 0.000 0.462 19 E N -0.390 119.854 120.200 0.074 0.000 2.266 19 E HA 0.438 4.875 4.350 0.145 0.000 0.268 19 E C -0.509 176.060 176.600 -0.052 0.000 0.879 19 E CA -0.640 55.776 56.400 0.028 0.000 0.762 19 E CB 2.139 31.870 29.700 0.052 0.000 1.199 19 E HN 0.079 nan 8.360 nan 0.000 0.422 20 G N 1.854 110.519 108.800 -0.225 0.000 2.568 20 G HA2 0.502 4.549 3.960 0.145 0.000 0.293 20 G HA3 0.502 4.549 3.960 0.145 0.000 0.293 20 G C -2.342 172.039 174.900 -0.865 0.000 1.347 20 G CA -1.094 43.664 45.100 -0.571 0.000 1.039 20 G HN 0.319 nan 8.290 nan 0.000 0.523 21 P HA 0.284 nan 4.420 nan 0.000 0.274 21 P C -2.606 174.549 177.300 -0.241 0.000 1.246 21 P CA -0.989 61.763 63.100 -0.579 0.000 0.795 21 P CB 0.033 31.513 31.700 -0.366 0.000 1.006 22 P HA -0.039 nan 4.420 nan 0.000 0.269 22 P C 1.037 178.312 177.300 -0.041 0.000 1.209 22 P CA -0.032 63.039 63.100 -0.048 0.000 0.776 22 P CB 0.266 31.967 31.700 0.001 0.000 0.876 23 V N -0.033 119.863 119.914 -0.030 0.000 3.235 23 V HA 0.050 4.257 4.120 0.145 0.000 0.259 23 V C 0.725 176.825 176.094 0.011 0.000 1.133 23 V CA 1.288 63.577 62.300 -0.018 0.000 1.128 23 V CB -0.423 31.388 31.823 -0.020 0.000 0.757 23 V HN 0.533 nan 8.190 nan 0.000 0.469 24 T N 0.393 114.958 114.554 0.018 0.000 2.859 24 T HA 0.576 5.013 4.350 0.145 0.000 0.281 24 T C -0.324 174.409 174.700 0.055 0.000 1.005 24 T CA 0.345 62.468 62.100 0.037 0.000 1.025 24 T CB 1.431 70.312 68.868 0.022 0.000 0.977 24 T HN 0.674 nan 8.240 nan 0.000 0.458 25 T N 2.457 117.065 114.554 0.090 0.000 2.883 25 T HA 0.666 5.103 4.350 0.145 0.000 0.301 25 T C -1.505 173.279 174.700 0.139 0.000 1.158 25 T CA -0.517 61.650 62.100 0.111 0.000 1.007 25 T CB 1.350 70.292 68.868 0.124 0.000 1.186 25 T HN 0.432 nan 8.240 nan 0.000 0.499 26 V N 4.346 124.336 119.914 0.128 0.000 2.459 26 V HA 0.607 4.814 4.120 0.145 0.000 0.295 26 V C -0.502 175.698 176.094 0.177 0.000 1.029 26 V CA -0.912 61.462 62.300 0.124 0.000 0.874 26 V CB 1.563 33.426 31.823 0.066 0.000 0.985 26 V HN 0.738 nan 8.190 nan 0.000 0.438 27 L N 5.475 126.843 121.223 0.242 0.000 2.356 27 L HA 0.637 5.064 4.340 0.145 0.000 0.277 27 L C 0.151 177.110 176.870 0.149 0.000 0.996 27 L CA -0.064 54.918 54.840 0.237 0.000 0.822 27 L CB 2.082 44.356 42.059 0.359 0.000 1.256 27 L HN 0.898 nan 8.230 nan 0.000 0.413 28 T N 1.372 115.959 114.554 0.056 0.000 2.882 28 T HA 0.293 4.730 4.350 0.145 0.000 0.287 28 T C 1.198 175.883 174.700 -0.026 0.000 0.992 28 T CA -0.538 61.570 62.100 0.014 0.000 1.076 28 T CB 1.558 70.420 68.868 -0.010 0.000 0.961 28 T HN 0.805 nan 8.240 nan 0.000 0.490 29 R N 1.536 122.026 120.500 -0.016 0.000 2.113 29 R HA -0.215 4.212 4.340 0.145 0.000 0.244 29 R C 2.083 178.325 176.300 -0.097 0.000 1.142 29 R CA 2.316 58.382 56.100 -0.055 0.000 0.953 29 R CB -0.336 29.936 30.300 -0.045 0.000 0.860 29 R HN 0.924 nan 8.270 nan 0.000 0.438 30 E N -0.487 119.662 120.200 -0.086 0.000 2.153 30 E HA -0.172 4.266 4.350 0.145 0.000 0.194 30 E C 1.256 177.746 176.600 -0.183 0.000 0.988 30 E CA 1.353 57.690 56.400 -0.105 0.000 0.811 30 E CB 0.099 29.757 29.700 -0.071 0.000 0.746 30 E HN 0.424 nan 8.360 nan 0.000 0.466 31 D N -0.691 119.548 120.400 -0.268 0.000 2.120 31 D HA -0.071 4.656 4.640 0.145 0.000 0.202 31 D C 1.855 177.716 176.300 -0.732 0.000 0.972 31 D CA 1.099 54.734 54.000 -0.609 0.000 0.837 31 D CB -0.662 39.722 40.800 -0.693 0.000 0.989 31 D HN 0.259 nan 8.370 nan 0.000 0.469 32 G N 1.242 109.822 108.800 -0.366 0.000 2.513 32 G HA2 -0.254 3.794 3.960 0.145 0.000 0.219 32 G HA3 -0.254 3.794 3.960 0.145 0.000 0.219 32 G C 1.515 176.376 174.900 -0.065 0.000 1.160 32 G CA 0.599 45.613 45.100 -0.143 0.000 0.767 32 G HN 0.163 nan 8.290 nan 0.000 0.571 33 L N 0.835 121.994 121.223 -0.107 0.000 2.083 33 L HA 0.053 4.480 4.340 0.145 0.000 0.209 33 L C 2.631 179.508 176.870 0.012 0.000 1.083 33 L CA 1.962 56.767 54.840 -0.059 0.000 0.752 33 L CB -0.831 41.169 42.059 -0.098 0.000 0.899 33 L HN 0.386 nan 8.230 nan 0.000 0.433 34 K N -1.426 118.935 120.400 -0.065 0.000 2.062 34 K HA -0.191 4.216 4.320 0.145 0.000 0.205 34 K C 2.155 178.850 176.600 0.158 0.000 1.051 34 K CA 1.261 57.551 56.287 0.004 0.000 0.941 34 K CB -0.229 32.228 32.500 -0.071 0.000 0.719 34 K HN 0.083 nan 8.250 nan 0.000 0.440 35 Y N -0.337 120.001 120.300 0.065 0.000 2.352 35 Y HA -0.157 4.481 4.550 0.146 0.000 0.292 35 Y C 2.153 178.101 175.900 0.081 0.000 1.136 35 Y CA 0.625 58.758 58.100 0.056 0.000 1.227 35 Y CB -0.962 37.520 38.460 0.036 0.000 0.991 35 Y HN 0.232 nan 8.280 nan 0.000 0.545 36 Y N 0.817 121.200 120.300 0.138 0.000 2.206 36 Y HA -0.127 4.511 4.550 0.146 0.000 0.292 36 Y C 2.845 178.773 175.900 0.046 0.000 1.123 36 Y CA 1.711 59.849 58.100 0.063 0.000 1.142 36 Y CB -0.253 38.220 38.460 0.021 0.000 1.006 36 Y HN -0.053 nan 8.280 nan 0.000 0.518 37 R N 0.254 120.931 120.500 0.294 0.000 2.119 37 R HA -0.259 4.168 4.340 0.145 0.000 0.246 37 R C 2.044 178.384 176.300 0.067 0.000 1.146 37 R CA 2.414 58.616 56.100 0.170 0.000 0.962 37 R CB -0.385 30.009 30.300 0.156 0.000 0.863 37 R HN 0.441 nan 8.270 nan 0.000 0.442 38 M N -0.062 119.610 119.600 0.119 0.000 2.062 38 M HA -0.177 4.390 4.480 0.145 0.000 0.259 38 M C 2.474 178.750 176.300 -0.041 0.000 1.076 38 M CA 1.972 57.351 55.300 0.132 0.000 1.122 38 M CB -0.216 32.504 32.600 0.199 0.000 1.312 38 M HN 0.199 nan 8.290 nan 0.000 0.412 39 M N -0.453 119.100 119.600 -0.079 0.000 2.108 39 M HA -0.296 4.271 4.480 0.145 0.000 0.257 39 M C 2.147 178.309 176.300 -0.230 0.000 1.071 39 M CA 1.689 56.893 55.300 -0.161 0.000 1.093 39 M CB -0.940 31.560 32.600 -0.166 0.000 1.345 39 M HN 0.340 nan 8.290 nan 0.000 0.403 40 Q N -0.515 119.099 119.800 -0.310 0.000 2.224 40 Q HA -0.075 4.353 4.340 0.145 0.000 0.203 40 Q C 1.982 177.843 176.000 -0.233 0.000 0.970 40 Q CA 1.456 57.073 55.803 -0.310 0.000 0.865 40 Q CB -0.329 28.160 28.738 -0.415 0.000 0.922 40 Q HN 0.545 nan 8.270 nan 0.000 0.445 41 T N 0.498 114.901 114.554 -0.252 0.000 2.701 41 T HA -0.078 4.360 4.350 0.145 0.000 0.263 41 T C 2.065 176.486 174.700 -0.464 0.000 1.040 41 T CA 1.238 63.117 62.100 -0.368 0.000 1.147 41 T CB -0.179 68.375 68.868 -0.522 0.000 0.865 41 T HN 0.035 nan 8.240 nan 0.000 0.426 42 V N 2.025 121.648 119.914 -0.485 0.000 2.287 42 V HA -0.214 3.993 4.120 0.145 0.000 0.248 42 V C 2.608 178.565 176.094 -0.228 0.000 1.053 42 V CA 2.019 64.096 62.300 -0.371 0.000 1.027 42 V CB -0.636 31.024 31.823 -0.272 0.000 0.646 42 V HN 0.312 nan 8.190 nan 0.000 0.447 43 R N 0.455 120.842 120.500 -0.187 0.000 2.081 43 R HA -0.130 4.297 4.340 0.145 0.000 0.235 43 R C 2.250 178.495 176.300 -0.091 0.000 1.131 43 R CA 1.567 57.601 56.100 -0.110 0.000 0.960 43 R CB -0.356 29.888 30.300 -0.092 0.000 0.856 43 R HN 0.274 nan 8.270 nan 0.000 0.436 44 R N 0.102 120.530 120.500 -0.121 0.000 2.153 44 R HA 0.029 4.457 4.340 0.145 0.000 0.218 44 R C 2.099 178.340 176.300 -0.100 0.000 1.072 44 R CA 1.379 57.424 56.100 -0.092 0.000 0.990 44 R CB -0.789 29.454 30.300 -0.094 0.000 0.889 44 R HN 0.425 nan 8.270 nan 0.000 0.452 45 M N 0.898 120.408 119.600 -0.150 0.000 2.374 45 M HA -0.105 4.463 4.480 0.145 0.000 0.264 45 M C 0.768 177.002 176.300 -0.110 0.000 1.067 45 M CA 1.599 56.812 55.300 -0.144 0.000 1.103 45 M CB 0.226 32.698 32.600 -0.214 0.000 1.402 45 M HN -0.075 nan 8.290 nan 0.000 0.444 46 E N 0.500 120.645 120.200 -0.092 0.000 2.127 46 E HA -0.010 4.427 4.350 0.145 0.000 0.191 46 E C 2.087 178.648 176.600 -0.065 0.000 0.964 46 E CA 0.784 57.138 56.400 -0.078 0.000 0.832 46 E CB -0.427 29.227 29.700 -0.077 0.000 0.790 46 E HN 0.537 nan 8.360 nan 0.000 0.465 47 L N 1.277 122.485 121.223 -0.025 0.000 2.081 47 L HA -0.214 4.213 4.340 0.145 0.000 0.212 47 L C 2.551 179.423 176.870 0.004 0.000 1.080 47 L CA 1.150 55.999 54.840 0.016 0.000 0.754 47 L CB -0.549 41.527 42.059 0.028 0.000 0.893 47 L HN 0.058 nan 8.230 nan 0.000 0.433 48 K N 0.872 121.260 120.400 -0.020 0.000 1.984 48 K HA -0.094 4.313 4.320 0.145 0.000 0.209 48 K C 2.099 178.695 176.600 -0.006 0.000 1.046 48 K CA 1.791 58.069 56.287 -0.014 0.000 0.934 48 K CB -0.648 31.836 32.500 -0.027 0.000 0.717 48 K HN 0.157 nan 8.250 nan 0.000 0.438 49 A N 1.667 124.469 122.820 -0.030 0.000 1.892 49 A HA -0.253 4.154 4.320 0.145 0.000 0.218 49 A C 2.098 179.706 177.584 0.039 0.000 1.188 49 A CA 2.351 54.379 52.037 -0.016 0.000 0.631 49 A CB -1.172 17.781 19.000 -0.080 0.000 0.822 49 A HN 0.688 nan 8.150 nan 0.000 0.447 50 D N -0.651 119.751 120.400 0.004 0.000 2.133 50 D HA -0.278 4.450 4.640 0.145 0.000 0.192 50 D C 1.983 178.349 176.300 0.111 0.000 1.001 50 D CA 2.057 56.082 54.000 0.042 0.000 0.844 50 D CB -0.388 40.428 40.800 0.028 0.000 0.944 50 D HN 0.657 nan 8.370 nan 0.000 0.447 51 Q N -0.124 119.722 119.800 0.076 0.000 2.079 51 Q HA -0.098 4.329 4.340 0.145 0.000 0.200 51 Q C 2.765 178.805 176.000 0.066 0.000 0.974 51 Q CA 0.666 56.511 55.803 0.069 0.000 0.840 51 Q CB -0.100 28.664 28.738 0.043 0.000 0.898 51 Q HN 0.381 nan 8.270 nan 0.000 0.430 52 L N -0.004 121.254 121.223 0.058 0.000 2.265 52 L HA -0.181 4.247 4.340 0.145 0.000 0.215 52 L C 2.163 179.067 176.870 0.057 0.000 1.117 52 L CA 0.931 55.796 54.840 0.041 0.000 0.782 52 L CB -0.416 41.659 42.059 0.028 0.000 0.914 52 L HN 0.302 nan 8.230 nan 0.000 0.441 53 Y N 0.829 121.123 120.300 -0.010 0.000 2.130 53 Y HA -0.232 4.407 4.550 0.149 0.000 0.287 53 Y C 2.577 178.476 175.900 -0.002 0.000 1.124 53 Y CA 1.554 59.650 58.100 -0.006 0.000 1.118 53 Y CB 0.076 38.536 38.460 -0.001 0.000 0.994 53 Y HN -0.063 nan 8.280 nan 0.000 0.497 54 K N -0.097 120.416 120.400 0.189 0.000 2.218 54 K HA -0.246 4.161 4.320 0.145 0.000 0.205 54 K C 1.562 178.166 176.600 0.007 0.000 1.046 54 K CA 1.831 58.180 56.287 0.102 0.000 0.933 54 K CB -0.192 32.372 32.500 0.107 0.000 0.728 54 K HN 0.549 nan 8.250 nan 0.000 0.454 55 Q N -0.153 119.638 119.800 -0.014 0.000 2.360 55 Q HA 0.073 4.500 4.340 0.145 0.000 0.202 55 Q C 0.061 176.010 176.000 -0.085 0.000 0.915 55 Q CA 0.011 55.791 55.803 -0.038 0.000 0.943 55 Q CB 0.658 29.382 28.738 -0.023 0.000 1.064 55 Q HN 0.056 nan 8.270 nan 0.000 0.511 56 K N -1.049 119.258 120.400 -0.155 0.000 3.615 56 K HA -0.210 4.197 4.320 0.145 0.000 0.269 56 K C 1.050 177.531 176.600 -0.197 0.000 1.107 56 K CA 1.074 57.221 56.287 -0.234 0.000 1.059 56 K CB -1.776 30.627 32.500 -0.161 0.000 1.317 56 K HN 0.262 nan 8.250 nan 0.000 0.494 57 I N 0.822 121.317 120.570 -0.124 0.000 2.367 57 I HA -0.231 4.026 4.170 0.145 0.000 0.256 57 I C 1.472 177.533 176.117 -0.092 0.000 1.132 57 I CA 1.499 62.745 61.300 -0.090 0.000 1.397 57 I CB -0.588 37.380 38.000 -0.053 0.000 1.074 57 I HN 0.184 nan 8.210 nan 0.000 0.435 58 I N -0.049 120.443 120.570 -0.130 0.000 2.648 58 I HA 0.347 4.605 4.170 0.145 0.000 0.304 58 I C 0.401 176.367 176.117 -0.252 0.000 1.009 58 I CA -0.545 60.706 61.300 -0.082 0.000 1.114 58 I CB 1.955 40.022 38.000 0.111 0.000 1.293 58 I HN -0.041 nan 8.210 nan 0.000 0.449 59 R N 1.723 122.172 120.500 -0.084 0.000 2.855 59 R HA 0.655 5.082 4.340 0.145 0.000 0.266 59 R C 0.142 176.480 176.300 0.064 0.000 1.034 59 R CA -0.210 55.827 56.100 -0.105 0.000 0.944 59 R CB 1.744 31.984 30.300 -0.100 0.000 1.219 59 R HN 0.861 nan 8.270 nan 0.000 0.474 60 G N 1.041 109.839 108.800 -0.003 0.000 2.565 60 G HA2 -0.323 3.724 3.960 0.145 0.000 0.295 60 G HA3 -0.323 3.724 3.960 0.145 0.000 0.295 60 G C -0.612 174.246 174.900 -0.068 0.000 1.165 60 G CA 0.156 45.159 45.100 -0.162 0.000 0.977 60 G HN 0.332 nan 8.290 nan 0.000 0.546 61 F N 0.489 120.491 119.950 0.087 0.000 2.377 61 F HA 0.675 5.290 4.527 0.147 0.000 0.328 61 F C 0.906 176.663 175.800 -0.071 0.000 1.094 61 F CA -0.803 57.155 58.000 -0.069 0.000 1.093 61 F CB 1.691 40.699 39.000 0.014 0.000 1.214 61 F HN 0.756 nan 8.300 nan 0.000 0.518 62 C N 2.976 122.195 119.300 -0.136 0.000 3.080 62 C HA 0.407 4.954 4.460 0.145 0.000 0.388 62 C C -1.657 173.131 174.990 -0.337 0.000 1.079 62 C CA -0.513 58.446 59.018 -0.099 0.000 1.289 62 C CB -1.234 26.428 27.740 -0.131 0.000 1.702 62 C HN 0.845 nan 8.230 nan 0.000 0.516 63 H N 4.564 123.585 119.070 -0.081 0.000 2.504 63 H HA 0.655 5.295 4.556 0.141 0.000 0.322 63 H C -0.020 175.209 175.328 -0.164 0.000 1.055 63 H CA -0.274 55.666 56.048 -0.179 0.000 1.231 63 H CB 0.892 30.531 29.762 -0.205 0.000 1.417 63 H HN 0.574 nan 8.280 nan 0.000 0.472 64 L N 2.193 123.378 121.223 -0.063 0.000 2.387 64 L HA 0.382 4.809 4.340 0.145 0.000 0.266 64 L C 0.219 177.034 176.870 -0.091 0.000 1.059 64 L CA -0.917 53.864 54.840 -0.098 0.000 0.801 64 L CB 1.210 43.084 42.059 -0.307 0.000 1.223 64 L HN 0.840 nan 8.230 nan 0.000 0.456 65 C N -1.622 117.622 119.300 -0.093 0.000 3.290 65 C HA 0.389 4.937 4.460 0.145 0.000 0.206 65 C C -0.645 174.273 174.990 -0.120 0.000 1.639 65 C CA -1.013 57.937 59.018 -0.114 0.000 1.408 65 C CB -1.144 26.510 27.740 -0.144 0.000 2.197 65 C HN 0.663 nan 8.230 nan 0.000 0.508 66 D N 0.522 120.872 120.400 -0.083 0.000 2.233 66 D HA 0.547 5.274 4.640 0.145 0.000 0.240 66 D C 1.082 177.184 176.300 -0.330 0.000 1.074 66 D CA 0.414 54.378 54.000 -0.060 0.000 0.838 66 D CB 1.561 42.452 40.800 0.152 0.000 1.124 66 D HN 0.916 nan 8.370 nan 0.000 0.475 67 G N 2.578 111.139 108.800 -0.399 0.000 2.352 67 G HA2 -0.269 3.779 3.960 0.145 0.000 0.204 67 G HA3 -0.269 3.779 3.960 0.145 0.000 0.204 67 G C 0.638 175.365 174.900 -0.288 0.000 1.004 67 G CA -0.381 44.327 45.100 -0.654 0.000 0.648 67 G HN 0.480 nan 8.290 nan 0.000 0.491 68 Q N 0.264 119.925 119.800 -0.230 0.000 2.222 68 Q HA 0.328 4.755 4.340 0.145 0.000 0.206 68 Q C 1.453 177.341 176.000 -0.187 0.000 0.877 68 Q CA 0.342 56.039 55.803 -0.176 0.000 0.958 68 Q CB 0.351 28.993 28.738 -0.160 0.000 1.075 68 Q HN 0.616 nan 8.270 nan 0.000 0.483 69 E N 1.299 121.394 120.200 -0.175 0.000 2.208 69 E HA -0.112 4.325 4.350 0.145 0.000 0.193 69 E C 1.962 178.457 176.600 -0.176 0.000 0.988 69 E CA 0.935 57.223 56.400 -0.187 0.000 0.828 69 E CB -0.080 29.527 29.700 -0.154 0.000 0.763 69 E HN 0.403 nan 8.360 nan 0.000 0.478 70 A N 0.711 123.449 122.820 -0.138 0.000 1.927 70 A HA -0.295 4.112 4.320 0.145 0.000 0.220 70 A C 2.241 179.742 177.584 -0.137 0.000 1.185 70 A CA 1.675 53.636 52.037 -0.127 0.000 0.639 70 A CB -1.156 17.789 19.000 -0.092 0.000 0.820 70 A HN 0.415 nan 8.150 nan 0.000 0.451 71 C N -0.720 118.500 119.300 -0.132 0.000 3.206 71 C HA -0.197 4.350 4.460 0.145 0.000 0.294 71 C C 3.068 177.968 174.990 -0.150 0.000 1.244 71 C CA 0.880 59.845 59.018 -0.090 0.000 1.787 71 C CB -1.754 25.957 27.740 -0.048 0.000 2.096 71 C HN 0.893 nan 8.230 nan 0.000 0.449 72 C N 1.205 120.247 119.300 -0.430 0.000 2.398 72 C HA -0.072 4.475 4.460 0.145 0.000 0.279 72 C C 2.445 177.243 174.990 -0.319 0.000 1.250 72 C CA 1.286 59.822 59.018 -0.804 0.000 1.786 72 C CB -1.870 25.009 27.740 -1.435 0.000 2.018 72 C HN 0.495 nan 8.230 nan 0.000 0.494 73 V N 1.990 121.759 119.914 -0.241 0.000 2.379 73 V HA 0.109 4.316 4.120 0.145 0.000 0.243 73 V C 3.123 179.086 176.094 -0.219 0.000 1.035 73 V CA 2.127 64.315 62.300 -0.187 0.000 1.035 73 V CB -1.666 30.050 31.823 -0.178 0.000 0.673 73 V HN 0.619 nan 8.190 nan 0.000 0.457 74 G N 0.385 109.054 108.800 -0.217 0.000 2.469 74 G HA2 -0.238 3.810 3.960 0.145 0.000 0.219 74 G HA3 -0.238 3.810 3.960 0.145 0.000 0.219 74 G C 1.462 176.304 174.900 -0.097 0.000 1.150 74 G CA 1.164 46.146 45.100 -0.196 0.000 0.763 74 G HN 0.304 nan 8.290 nan 0.000 0.561 75 L N 0.598 121.810 121.223 -0.017 0.000 1.937 75 L HA 0.014 4.441 4.340 0.145 0.000 0.213 75 L C 2.677 179.572 176.870 0.042 0.000 1.077 75 L CA 1.969 56.847 54.840 0.064 0.000 0.758 75 L CB -1.395 40.797 42.059 0.220 0.000 0.888 75 L HN 0.249 nan 8.230 nan 0.000 0.433 76 E N -0.179 120.053 120.200 0.053 0.000 2.136 76 E HA -0.276 4.161 4.350 0.145 0.000 0.202 76 E C 2.116 178.725 176.600 0.015 0.000 1.019 76 E CA 1.694 58.114 56.400 0.033 0.000 0.819 76 E CB -0.374 29.335 29.700 0.015 0.000 0.739 76 E HN 0.421 nan 8.360 nan 0.000 0.458 77 A N -0.538 122.258 122.820 -0.040 0.000 1.958 77 A HA -0.137 4.270 4.320 0.145 0.000 0.221 77 A C 2.239 179.844 177.584 0.034 0.000 1.178 77 A CA 1.998 54.018 52.037 -0.028 0.000 0.642 77 A CB -0.849 17.976 19.000 -0.292 0.000 0.816 77 A HN 0.386 nan 8.150 nan 0.000 0.453 78 G N -1.381 107.431 108.800 0.021 0.000 3.324 78 G HA2 0.459 4.507 3.960 0.145 0.000 0.251 78 G HA3 0.459 4.507 3.960 0.145 0.000 0.251 78 G C 0.519 175.446 174.900 0.046 0.000 1.072 78 G CA 0.391 45.518 45.100 0.044 0.000 0.787 78 G HN 0.641 nan 8.290 nan 0.000 0.537 79 I N -2.792 117.802 120.570 0.041 0.000 3.619 79 I HA 0.656 4.913 4.170 0.145 0.000 0.284 79 I C -0.563 175.572 176.117 0.031 0.000 1.240 79 I CA -1.530 59.791 61.300 0.036 0.000 1.016 79 I CB 1.461 39.482 38.000 0.035 0.000 1.374 79 I HN -0.189 nan 8.210 nan 0.000 0.553 80 N N 0.142 118.853 118.700 0.019 0.000 2.457 80 N HA 0.442 5.269 4.740 0.145 0.000 0.290 80 N C -2.146 173.358 175.510 -0.010 0.000 1.232 80 N CA -1.394 51.662 53.050 0.009 0.000 0.852 80 N CB 1.257 39.749 38.487 0.009 0.000 1.313 80 N HN 0.393 nan 8.380 nan 0.000 0.522 81 P HA -0.263 nan 4.420 nan 0.000 0.216 81 P C 1.145 178.404 177.300 -0.068 0.000 1.154 81 P CA 1.931 65.011 63.100 -0.033 0.000 0.865 81 P CB -0.366 31.319 31.700 -0.025 0.000 0.789 82 T N -4.569 109.949 114.554 -0.060 0.000 3.051 82 T HA -0.044 4.393 4.350 0.145 0.000 0.269 82 T C 0.749 175.341 174.700 -0.181 0.000 1.127 82 T CA 0.459 62.506 62.100 -0.088 0.000 1.107 82 T CB -0.573 68.281 68.868 -0.023 0.000 0.898 82 T HN 0.028 nan 8.240 nan 0.000 0.517 83 D N 0.885 121.206 120.400 -0.132 0.000 2.433 83 D HA 0.297 5.024 4.640 0.145 0.000 0.255 83 D C 0.043 176.183 176.300 -0.266 0.000 1.226 83 D CA -0.178 53.755 54.000 -0.112 0.000 1.015 83 D CB 0.466 41.270 40.800 0.008 0.000 1.091 83 D HN 0.352 nan 8.370 nan 0.000 0.527 84 H N -0.201 118.919 119.070 0.083 0.000 2.637 84 H HA 0.545 5.188 4.556 0.145 0.000 0.363 84 H C -0.794 174.588 175.328 0.091 0.000 1.131 84 H CA -0.583 55.545 56.048 0.134 0.000 1.183 84 H CB 2.254 32.057 29.762 0.068 0.000 1.637 84 H HN 0.121 nan 8.280 nan 0.000 0.531 85 L N 3.785 125.179 121.223 0.285 0.000 2.431 85 L HA 0.573 5.000 4.340 0.145 0.000 0.266 85 L C -1.368 175.627 176.870 0.208 0.000 0.978 85 L CA -0.629 54.314 54.840 0.172 0.000 0.822 85 L CB 2.257 44.420 42.059 0.173 0.000 1.310 85 L HN 0.616 nan 8.230 nan 0.000 0.409 86 I N 2.924 123.496 120.570 0.004 0.000 2.722 86 I HA 0.681 4.938 4.170 0.145 0.000 0.295 86 I C -1.092 174.944 176.117 -0.135 0.000 1.161 86 I CA 0.221 61.471 61.300 -0.082 0.000 1.032 86 I CB 2.471 40.395 38.000 -0.126 0.000 1.244 86 I HN 0.680 nan 8.210 nan 0.000 0.421 87 T N 3.526 117.988 114.554 -0.153 0.000 2.671 87 T HA 0.775 5.212 4.350 0.145 0.000 0.300 87 T C -0.189 174.407 174.700 -0.173 0.000 1.238 87 T CA 0.304 62.305 62.100 -0.165 0.000 1.020 87 T CB 1.365 70.097 68.868 -0.226 0.000 1.503 87 T HN 0.797 nan 8.240 nan 0.000 0.497 88 A N 0.130 122.804 122.820 -0.244 0.000 3.754 88 A HA 0.510 4.917 4.320 0.145 0.000 0.165 88 A C 1.048 178.433 177.584 -0.331 0.000 1.775 88 A CA 0.829 52.658 52.037 -0.347 0.000 1.457 88 A CB -0.931 17.695 19.000 -0.624 0.000 1.597 88 A HN 1.022 nan 8.150 nan 0.000 0.658 89 Y N -2.230 117.916 120.300 -0.257 0.000 2.481 89 Y HA 0.449 5.084 4.550 0.141 0.000 0.258 89 Y C 1.454 177.142 175.900 -0.353 0.000 1.103 89 Y CA 0.132 58.017 58.100 -0.358 0.000 1.287 89 Y CB -0.192 37.891 38.460 -0.627 0.000 1.108 89 Y HN 0.264 nan 8.280 nan 0.000 0.529 90 R N 1.655 121.950 120.500 -0.342 0.000 4.902 90 R HA 0.362 4.789 4.340 0.145 0.000 0.201 90 R C 0.864 177.059 176.300 -0.175 0.000 2.020 90 R CA 0.408 56.378 56.100 -0.216 0.000 1.674 90 R CB -0.528 29.645 30.300 -0.213 0.000 1.349 90 R HN 0.491 nan 8.270 nan 0.000 0.813 91 A N -0.785 121.928 122.820 -0.179 0.000 2.267 91 A HA 0.034 4.441 4.320 0.145 0.000 0.213 91 A C 1.069 178.710 177.584 0.094 0.000 1.192 91 A CA 0.159 52.244 52.037 0.080 0.000 0.851 91 A CB -0.148 18.978 19.000 0.210 0.000 0.881 91 A HN 0.670 nan 8.150 nan 0.000 0.494 92 H N -0.252 118.852 119.070 0.057 0.000 2.319 92 H HA -0.138 4.505 4.556 0.146 0.000 0.297 92 H C 2.410 177.714 175.328 -0.039 0.000 1.097 92 H CA 0.913 56.970 56.048 0.015 0.000 1.285 92 H CB -0.090 29.665 29.762 -0.011 0.000 1.368 92 H HN 0.489 nan 8.280 nan 0.000 0.495 93 G N 0.681 109.460 108.800 -0.035 0.000 2.491 93 G HA2 -0.277 3.770 3.960 0.145 0.000 0.218 93 G HA3 -0.277 3.770 3.960 0.145 0.000 0.218 93 G C 1.203 175.955 174.900 -0.247 0.000 1.180 93 G CA 1.158 46.138 45.100 -0.200 0.000 0.774 93 G HN 0.269 nan 8.290 nan 0.000 0.562 94 F N 1.294 121.160 119.950 -0.140 0.000 2.216 94 F HA -0.022 4.591 4.527 0.143 0.000 0.300 94 F C 3.076 178.541 175.800 -0.558 0.000 1.085 94 F CA 1.528 59.331 58.000 -0.327 0.000 1.326 94 F CB -0.821 37.948 39.000 -0.386 0.000 1.027 94 F HN 0.040 nan 8.300 nan 0.000 0.497 95 T N -0.038 114.333 114.554 -0.305 0.000 2.821 95 T HA -0.197 4.241 4.350 0.145 0.000 0.267 95 T C 1.746 176.381 174.700 -0.108 0.000 1.046 95 T CA 1.283 63.194 62.100 -0.316 0.000 1.139 95 T CB -0.580 68.307 68.868 0.032 0.000 0.871 95 T HN 0.292 nan 8.240 nan 0.000 0.454 96 F N 2.542 122.410 119.950 -0.137 0.000 2.163 96 F HA -0.080 4.534 4.527 0.145 0.000 0.297 96 F C 2.443 178.183 175.800 -0.100 0.000 1.094 96 F CA 1.531 59.475 58.000 -0.094 0.000 1.290 96 F CB -0.676 38.275 39.000 -0.081 0.000 1.017 96 F HN 0.152 nan 8.300 nan 0.000 0.483 97 T N -1.963 112.518 114.554 -0.123 0.000 3.163 97 T HA 0.001 4.438 4.350 0.145 0.000 0.260 97 T C 1.539 176.119 174.700 -0.200 0.000 1.156 97 T CA 0.415 62.398 62.100 -0.195 0.000 1.072 97 T CB -0.404 68.428 68.868 -0.060 0.000 0.937 97 T HN 0.225 nan 8.240 nan 0.000 0.528 98 R N 0.304 120.677 120.500 -0.211 0.000 2.546 98 R HA 0.374 4.801 4.340 0.145 0.000 0.320 98 R C 1.396 177.619 176.300 -0.128 0.000 1.021 98 R CA 0.485 56.501 56.100 -0.140 0.000 1.088 98 R CB 0.607 30.826 30.300 -0.135 0.000 1.278 98 R HN 0.583 nan 8.270 nan 0.000 0.557 99 G N 0.516 109.195 108.800 -0.202 0.000 2.192 99 G HA2 -0.202 3.845 3.960 0.145 0.000 0.193 99 G HA3 -0.202 3.845 3.960 0.145 0.000 0.193 99 G C -0.370 174.443 174.900 -0.144 0.000 0.999 99 G CA -0.629 44.374 45.100 -0.162 0.000 0.659 99 G HN 0.104 nan 8.290 nan 0.000 0.503 100 L N 2.845 123.981 121.223 -0.145 0.000 2.292 100 L HA 0.664 5.091 4.340 0.145 0.000 0.284 100 L C 1.322 178.180 176.870 -0.021 0.000 1.065 100 L CA -0.252 54.560 54.840 -0.047 0.000 0.806 100 L CB 1.310 43.388 42.059 0.032 0.000 1.175 100 L HN 0.509 nan 8.230 nan 0.000 0.431 101 S N 2.552 118.262 115.700 0.018 0.000 2.593 101 S HA 0.242 4.800 4.470 0.145 0.000 0.269 101 S C 1.318 176.009 174.600 0.152 0.000 1.334 101 S CA -0.709 57.535 58.200 0.072 0.000 1.015 101 S CB 0.963 64.159 63.200 -0.007 0.000 0.912 101 S HN 0.337 nan 8.310 nan 0.000 0.541 102 V N 2.400 122.417 119.914 0.172 0.000 2.307 102 V HA -0.161 4.046 4.120 0.145 0.000 0.245 102 V C 2.908 179.032 176.094 0.050 0.000 1.045 102 V CA 1.835 64.192 62.300 0.094 0.000 1.024 102 V CB -1.119 30.713 31.823 0.015 0.000 0.651 102 V HN 0.836 nan 8.190 nan 0.000 0.449 103 R N 0.055 120.548 120.500 -0.012 0.000 2.159 103 R HA -0.285 4.142 4.340 0.145 0.000 0.252 103 R C 2.247 178.591 176.300 0.073 0.000 1.144 103 R CA 2.300 58.353 56.100 -0.078 0.000 0.961 103 R CB -0.458 29.545 30.300 -0.494 0.000 0.877 103 R HN 0.646 nan 8.270 nan 0.000 0.444 104 E N 0.031 120.258 120.200 0.045 0.000 2.112 104 E HA -0.068 4.369 4.350 0.145 0.000 0.190 104 E C 2.137 178.811 176.600 0.124 0.000 0.979 104 E CA 0.657 57.118 56.400 0.102 0.000 0.814 104 E CB -0.001 29.740 29.700 0.068 0.000 0.762 104 E HN 0.300 nan 8.360 nan 0.000 0.460 105 I N 1.127 121.759 120.570 0.102 0.000 2.090 105 I HA -0.308 3.949 4.170 0.145 0.000 0.236 105 I C 2.400 178.545 176.117 0.046 0.000 1.064 105 I CA 1.088 62.434 61.300 0.078 0.000 1.324 105 I CB -0.337 37.700 38.000 0.061 0.000 1.044 105 I HN 0.092 nan 8.210 nan 0.000 0.399 106 L N 0.695 121.941 121.223 0.038 0.000 2.089 106 L HA -0.293 4.134 4.340 0.145 0.000 0.213 106 L C 2.738 179.656 176.870 0.080 0.000 1.079 106 L CA 1.523 56.386 54.840 0.038 0.000 0.758 106 L CB -0.803 41.288 42.059 0.053 0.000 0.891 106 L HN 0.336 nan 8.230 nan 0.000 0.433 107 A N -0.651 122.263 122.820 0.157 0.000 2.015 107 A HA -0.215 4.192 4.320 0.145 0.000 0.219 107 A C 2.184 179.821 177.584 0.088 0.000 1.163 107 A CA 1.734 53.856 52.037 0.142 0.000 0.646 107 A CB -0.307 18.872 19.000 0.298 0.000 0.806 107 A HN 0.388 nan 8.150 nan 0.000 0.448 108 E N -0.523 119.736 120.200 0.098 0.000 2.122 108 E HA -0.033 4.404 4.350 0.145 0.000 0.190 108 E C 1.632 178.281 176.600 0.081 0.000 0.977 108 E CA 0.479 56.937 56.400 0.096 0.000 0.820 108 E CB -0.282 29.492 29.700 0.125 0.000 0.770 108 E HN 0.318 nan 8.360 nan 0.000 0.462 109 L N 0.619 121.876 121.223 0.057 0.000 2.127 109 L HA -0.116 4.311 4.340 0.145 0.000 0.211 109 L C 2.117 179.014 176.870 0.045 0.000 1.089 109 L CA 2.240 57.110 54.840 0.050 0.000 0.757 109 L CB -0.995 41.061 42.059 -0.005 0.000 0.899 109 L HN 0.344 nan 8.230 nan 0.000 0.434 110 T N -3.657 110.912 114.554 0.025 0.000 3.122 110 T HA 0.375 4.812 4.350 0.145 0.000 0.250 110 T C 1.074 175.769 174.700 -0.008 0.000 1.067 110 T CA 0.128 62.227 62.100 -0.002 0.000 0.966 110 T CB -0.361 68.496 68.868 -0.020 0.000 1.002 110 T HN 0.388 nan 8.240 nan 0.000 0.542 111 G N 2.743 111.552 108.800 0.015 0.000 2.342 111 G HA2 -0.174 3.873 3.960 0.145 0.000 0.267 111 G HA3 -0.174 3.873 3.960 0.145 0.000 0.267 111 G C -0.413 174.481 174.900 -0.010 0.000 0.922 111 G CA -0.554 44.554 45.100 0.012 0.000 1.342 111 G HN 0.550 nan 8.290 nan 0.000 0.430 112 R N 0.441 120.938 120.500 -0.005 0.000 2.771 112 R HA 0.401 4.828 4.340 0.145 0.000 0.274 112 R C 1.499 177.796 176.300 -0.006 0.000 0.987 112 R CA -0.615 55.464 56.100 -0.035 0.000 0.908 112 R CB 0.991 31.235 30.300 -0.092 0.000 1.213 112 R HN 0.537 nan 8.270 nan 0.000 0.468 113 K N 0.027 120.416 120.400 -0.018 0.000 2.063 113 K HA -0.089 4.318 4.320 0.145 0.000 0.208 113 K C 1.456 178.090 176.600 0.057 0.000 1.048 113 K CA 1.982 58.276 56.287 0.012 0.000 0.928 113 K CB -0.310 32.189 32.500 -0.002 0.000 0.713 113 K HN 0.661 nan 8.250 nan 0.000 0.442 114 G N 1.447 110.292 108.800 0.076 0.000 2.776 114 G HA2 0.055 4.102 3.960 0.145 0.000 0.209 114 G HA3 0.055 4.102 3.960 0.145 0.000 0.209 114 G C 0.572 175.609 174.900 0.228 0.000 1.145 114 G CA 0.123 45.341 45.100 0.197 0.000 0.791 114 G HN 0.465 nan 8.290 nan 0.000 0.530 115 G N -0.941 107.948 108.800 0.149 0.000 2.634 115 G HA2 0.232 4.280 3.960 0.145 0.000 0.255 115 G HA3 0.232 4.280 3.960 0.145 0.000 0.255 115 G C 1.427 176.404 174.900 0.128 0.000 1.205 115 G CA 0.195 45.384 45.100 0.148 0.000 0.884 115 G HN 0.524 nan 8.290 nan 0.000 0.549 116 C N -1.286 118.091 119.300 0.130 0.000 2.446 116 C HA 0.380 4.927 4.460 0.145 0.000 0.279 116 C C 2.449 177.511 174.990 0.120 0.000 1.366 116 C CA 0.766 59.858 59.018 0.122 0.000 1.763 116 C CB -0.937 26.883 27.740 0.134 0.000 1.929 116 C HN 0.730 nan 8.230 nan 0.000 0.509 117 A N -0.274 122.627 122.820 0.135 0.000 2.462 117 A HA 0.391 4.798 4.320 0.145 0.000 0.261 117 A C 1.078 178.711 177.584 0.082 0.000 1.323 117 A CA -0.040 52.071 52.037 0.124 0.000 0.913 117 A CB -0.711 18.401 19.000 0.187 0.000 1.028 117 A HN 0.673 nan 8.150 nan 0.000 0.511 118 K N -1.984 118.462 120.400 0.076 0.000 3.088 118 K HA -0.249 4.158 4.320 0.145 0.000 0.273 118 K C 0.981 177.614 176.600 0.054 0.000 1.111 118 K CA 0.751 57.077 56.287 0.065 0.000 0.803 118 K CB -1.762 30.779 32.500 0.068 0.000 1.226 118 K HN 1.657 nan 8.250 nan 0.000 0.485 119 G N -0.557 108.282 108.800 0.064 0.000 2.179 119 G HA2 -0.367 3.680 3.960 0.145 0.000 0.260 119 G HA3 -0.367 3.680 3.960 0.145 0.000 0.260 119 G C 0.821 175.754 174.900 0.054 0.000 0.977 119 G CA 0.674 45.804 45.100 0.050 0.000 0.641 119 G HN 0.280 nan 8.290 nan 0.000 0.533 120 K N 0.203 120.642 120.400 0.066 0.000 2.116 120 K HA 0.075 4.482 4.320 0.145 0.000 0.203 120 K C 2.410 179.063 176.600 0.088 0.000 1.052 120 K CA 1.373 57.694 56.287 0.057 0.000 0.952 120 K CB -0.263 32.270 32.500 0.055 0.000 0.729 120 K HN 0.516 nan 8.250 nan 0.000 0.446 121 G N 0.219 109.112 108.800 0.154 0.000 2.944 121 G HA2 0.287 4.334 3.960 0.145 0.000 0.220 121 G HA3 0.287 4.334 3.960 0.145 0.000 0.220 121 G C 0.707 175.822 174.900 0.358 0.000 1.100 121 G CA 0.384 45.636 45.100 0.253 0.000 0.780 121 G HN 0.444 nan 8.290 nan 0.000 0.539 122 G N 0.433 109.376 108.800 0.239 0.000 2.598 122 G HA2 -0.273 3.774 3.960 0.145 0.000 0.269 122 G HA3 -0.273 3.774 3.960 0.145 0.000 0.269 122 G C 1.334 176.376 174.900 0.238 0.000 1.289 122 G CA 0.770 46.002 45.100 0.220 0.000 0.926 122 G HN 1.057 nan 8.290 nan 0.000 0.567 123 S N -0.835 115.010 115.700 0.243 0.000 2.440 123 S HA -0.037 4.520 4.470 0.145 0.000 0.238 123 S C 2.372 177.104 174.600 0.220 0.000 1.010 123 S CA 2.410 60.791 58.200 0.302 0.000 0.972 123 S CB -0.294 63.126 63.200 0.365 0.000 0.774 123 S HN 0.511 nan 8.310 nan 0.000 0.501 124 M N -0.111 119.501 119.600 0.021 0.000 2.465 124 M HA 0.191 4.758 4.480 0.145 0.000 0.249 124 M C -0.064 175.941 176.300 -0.492 0.000 1.130 124 M CA 0.335 55.450 55.300 -0.307 0.000 1.067 124 M CB 0.374 32.656 32.600 -0.531 0.000 1.394 124 M HN 0.249 nan 8.290 nan 0.000 0.483 125 H N -0.284 118.847 119.070 0.102 0.000 2.551 125 H HA 0.408 5.052 4.556 0.146 0.000 0.238 125 H C -0.872 174.485 175.328 0.048 0.000 1.345 125 H CA -0.142 55.923 56.048 0.028 0.000 1.105 125 H CB -0.079 29.810 29.762 0.212 0.000 1.805 125 H HN 0.236 nan 8.280 nan 0.000 0.553 126 M N 1.247 120.865 119.600 0.031 0.000 2.188 126 M HA 0.295 4.862 4.480 0.145 0.000 0.357 126 M C -0.994 175.318 176.300 0.021 0.000 1.204 126 M CA -0.306 55.098 55.300 0.173 0.000 1.095 126 M CB 0.873 33.626 32.600 0.256 0.000 1.604 126 M HN 0.118 nan 8.290 nan 0.000 0.464 127 Y N 1.134 121.525 120.300 0.151 0.000 2.562 127 Y HA 0.898 5.536 4.550 0.147 0.000 0.343 127 Y C -0.005 175.988 175.900 0.156 0.000 1.025 127 Y CA -1.098 57.046 58.100 0.074 0.000 1.082 127 Y CB 1.642 40.076 38.460 -0.043 0.000 1.264 127 Y HN 0.712 nan 8.280 nan 0.000 0.478 128 A N 0.700 123.715 122.820 0.325 0.000 2.533 128 A HA 0.694 5.101 4.320 0.145 0.000 0.293 128 A C -1.372 176.263 177.584 0.085 0.000 1.228 128 A CA -1.090 51.077 52.037 0.217 0.000 0.689 128 A CB 1.096 20.258 19.000 0.269 0.000 1.303 128 A HN 0.478 nan 8.150 nan 0.000 0.444 129 K N 1.199 121.627 120.400 0.046 0.000 2.361 129 K HA 0.180 4.587 4.320 0.145 0.000 0.283 129 K C 0.098 176.696 176.600 -0.003 0.000 1.078 129 K CA 1.325 57.608 56.287 -0.006 0.000 1.041 129 K CB -1.577 30.919 32.500 -0.007 0.000 0.932 129 K HN 0.673 nan 8.250 nan 0.000 0.462 130 N N 1.765 120.415 118.700 -0.084 0.000 2.782 130 N HA -0.275 4.552 4.740 0.145 0.000 0.251 130 N C -1.227 174.405 175.510 0.204 0.000 1.101 130 N CA 0.754 53.820 53.050 0.028 0.000 0.764 130 N CB -1.084 37.385 38.487 -0.030 0.000 1.122 130 N HN 0.439 nan 8.380 nan 0.000 0.561 131 F N 0.178 120.062 119.950 -0.109 0.000 2.529 131 F HA 0.501 5.114 4.527 0.144 0.000 0.320 131 F C -0.908 174.879 175.800 -0.022 0.000 1.118 131 F CA -0.857 57.177 58.000 0.057 0.000 0.915 131 F CB 0.954 39.981 39.000 0.045 0.000 1.161 131 F HN -0.021 nan 8.300 nan 0.000 0.445 132 Y N 4.321 124.230 120.300 -0.652 0.000 2.698 132 Y HA 0.566 5.203 4.550 0.145 0.000 0.261 132 Y C 0.647 176.141 175.900 -0.676 0.000 1.104 132 Y CA -0.488 57.411 58.100 -0.335 0.000 1.145 132 Y CB 0.654 39.047 38.460 -0.113 0.000 1.191 132 Y HN 0.966 nan 8.280 nan 0.000 0.564 133 G N -0.717 107.285 108.800 -1.330 0.000 2.663 133 G HA2 0.353 4.400 3.960 0.145 0.000 0.686 133 G HA3 0.353 4.400 3.960 0.145 0.000 0.686 133 G C 0.122 174.609 174.900 -0.688 0.000 1.288 133 G CA -0.379 44.087 45.100 -1.056 0.000 0.836 133 G HN 1.094 nan 8.290 nan 0.000 0.584 134 G N -0.319 108.308 108.800 -0.288 0.000 2.452 134 G HA2 0.001 4.048 3.960 0.145 0.000 0.275 134 G HA3 0.001 4.048 3.960 0.145 0.000 0.275 134 G C -0.263 174.485 174.900 -0.254 0.000 1.131 134 G CA 0.546 45.457 45.100 -0.314 0.000 1.031 134 G HN 1.408 nan 8.290 nan 0.000 0.511 135 N N -0.483 118.128 118.700 -0.149 0.000 2.310 135 N HA 0.587 5.414 4.740 0.145 0.000 0.292 135 N C 0.873 176.393 175.510 0.017 0.000 1.049 135 N CA -0.137 52.895 53.050 -0.030 0.000 0.849 135 N CB 2.005 40.470 38.487 -0.037 0.000 1.532 135 N HN 0.375 nan 8.380 nan 0.000 0.479 136 G N 0.736 109.599 108.800 0.106 0.000 2.944 136 G HA2 0.126 4.174 3.960 0.145 0.000 0.220 136 G HA3 0.126 4.174 3.960 0.145 0.000 0.220 136 G C 0.377 175.349 174.900 0.120 0.000 1.100 136 G CA 0.096 45.265 45.100 0.116 0.000 0.780 136 G HN 0.436 nan 8.290 nan 0.000 0.539 137 I N 2.760 123.398 120.570 0.114 0.000 2.322 137 I HA 0.208 4.465 4.170 0.145 0.000 0.292 137 I C 0.561 176.716 176.117 0.063 0.000 1.060 137 I CA -0.973 60.378 61.300 0.085 0.000 1.309 137 I CB 0.735 38.783 38.000 0.079 0.000 1.415 137 I HN -0.276 nan 8.210 nan 0.000 0.492 138 V N 6.361 126.316 119.914 0.068 0.000 2.901 138 V HA 0.178 4.385 4.120 0.145 0.000 0.307 138 V C 1.564 177.663 176.094 0.009 0.000 1.084 138 V CA 1.324 63.656 62.300 0.053 0.000 1.184 138 V CB 0.700 32.568 31.823 0.074 0.000 0.941 138 V HN 1.106 nan 8.190 nan 0.000 0.493 139 G N 3.520 112.308 108.800 -0.019 0.000 2.228 139 G HA2 -0.311 3.736 3.960 0.145 0.000 0.270 139 G HA3 -0.311 3.736 3.960 0.145 0.000 0.270 139 G C 0.986 175.841 174.900 -0.075 0.000 0.976 139 G CA 0.769 45.825 45.100 -0.074 0.000 0.636 139 G HN 1.460 nan 8.290 nan 0.000 0.542 140 A N 0.019 122.818 122.820 -0.035 0.000 2.169 140 A HA 0.261 4.668 4.320 0.145 0.000 0.212 140 A C 2.181 179.746 177.584 -0.030 0.000 1.153 140 A CA 1.972 53.995 52.037 -0.023 0.000 0.756 140 A CB -0.163 18.843 19.000 0.009 0.000 0.813 140 A HN 0.825 nan 8.150 nan 0.000 0.471 141 Q N -0.093 119.683 119.800 -0.041 0.000 2.392 141 Q HA 0.073 4.500 4.340 0.145 0.000 0.203 141 Q C 1.347 177.317 176.000 -0.051 0.000 0.917 141 Q CA 1.127 56.902 55.803 -0.047 0.000 0.939 141 Q CB -0.810 27.891 28.738 -0.061 0.000 1.063 141 Q HN 0.319 nan 8.270 nan 0.000 0.516 142 V N 2.088 121.962 119.914 -0.066 0.000 2.283 142 V HA -0.117 4.090 4.120 0.145 0.000 0.243 142 V C -0.538 175.545 176.094 -0.018 0.000 1.039 142 V CA 1.738 64.008 62.300 -0.050 0.000 1.016 142 V CB -1.665 30.042 31.823 -0.194 0.000 0.650 142 V HN 0.249 nan 8.190 nan 0.000 0.449 143 P HA -0.155 nan 4.420 nan 0.000 0.216 143 P C 1.957 179.244 177.300 -0.022 0.000 1.153 143 P CA 1.493 64.579 63.100 -0.023 0.000 0.858 143 P CB -0.074 31.606 31.700 -0.033 0.000 0.789 144 L N -1.138 120.059 121.223 -0.043 0.000 2.012 144 L HA -0.150 4.277 4.340 0.145 0.000 0.210 144 L C 2.683 179.475 176.870 -0.130 0.000 1.073 144 L CA 2.037 56.833 54.840 -0.072 0.000 0.748 144 L CB -1.729 40.291 42.059 -0.064 0.000 0.891 144 L HN 0.090 nan 8.230 nan 0.000 0.431 145 G N -0.595 108.129 108.800 -0.127 0.000 2.442 145 G HA2 -0.264 3.783 3.960 0.145 0.000 0.219 145 G HA3 -0.264 3.783 3.960 0.145 0.000 0.219 145 G C 1.738 176.546 174.900 -0.153 0.000 1.141 145 G CA 0.850 45.847 45.100 -0.172 0.000 0.763 145 G HN 0.492 nan 8.290 nan 0.000 0.554 146 A N 0.777 123.559 122.820 -0.063 0.000 1.930 146 A HA 0.195 4.603 4.320 0.145 0.000 0.217 146 A C 2.686 180.263 177.584 -0.012 0.000 1.175 146 A CA 1.959 53.992 52.037 -0.007 0.000 0.627 146 A CB -0.912 18.168 19.000 0.134 0.000 0.815 146 A HN 0.506 nan 8.150 nan 0.000 0.443 147 G N 0.198 108.975 108.800 -0.038 0.000 2.422 147 G HA2 -0.160 3.887 3.960 0.145 0.000 0.218 147 G HA3 -0.160 3.887 3.960 0.145 0.000 0.218 147 G C 1.497 176.312 174.900 -0.141 0.000 1.146 147 G CA 1.098 46.161 45.100 -0.060 0.000 0.769 147 G HN 0.497 nan 8.290 nan 0.000 0.547 148 I N 1.509 121.944 120.570 -0.226 0.000 2.113 148 I HA -0.188 4.069 4.170 0.145 0.000 0.238 148 I C 3.334 179.288 176.117 -0.271 0.000 1.070 148 I CA 0.988 62.078 61.300 -0.349 0.000 1.332 148 I CB -0.642 37.021 38.000 -0.561 0.000 1.044 148 I HN 0.236 nan 8.210 nan 0.000 0.402 149 A N 1.233 123.934 122.820 -0.199 0.000 1.935 149 A HA -0.342 4.066 4.320 0.145 0.000 0.224 149 A C 2.341 179.894 177.584 -0.050 0.000 1.324 149 A CA 2.697 54.669 52.037 -0.108 0.000 0.686 149 A CB -1.363 17.589 19.000 -0.080 0.000 0.837 149 A HN 0.486 nan 8.150 nan 0.000 0.481 150 L N -0.823 120.383 121.223 -0.029 0.000 2.043 150 L HA -0.133 4.294 4.340 0.145 0.000 0.212 150 L C 2.740 179.586 176.870 -0.040 0.000 1.075 150 L CA 2.500 57.335 54.840 -0.008 0.000 0.752 150 L CB -0.538 41.508 42.059 -0.021 0.000 0.891 150 L HN 0.417 nan 8.230 nan 0.000 0.432 151 A N -1.322 121.436 122.820 -0.104 0.000 1.898 151 A HA -0.195 4.213 4.320 0.145 0.000 0.216 151 A C 2.369 179.955 177.584 0.003 0.000 1.181 151 A CA 1.517 53.502 52.037 -0.086 0.000 0.620 151 A CB -1.423 17.494 19.000 -0.138 0.000 0.819 151 A HN 0.655 nan 8.150 nan 0.000 0.442 152 C N -0.366 118.902 119.300 -0.053 0.000 2.359 152 C HA -0.193 4.354 4.460 0.145 0.000 0.279 152 C C 2.675 177.695 174.990 0.051 0.000 1.191 152 C CA 1.602 60.626 59.018 0.009 0.000 1.764 152 C CB -1.244 26.496 27.740 0.000 0.000 2.026 152 C HN 0.766 nan 8.230 nan 0.000 0.442 153 K N -0.405 120.023 120.400 0.046 0.000 2.144 153 K HA -0.281 4.127 4.320 0.145 0.000 0.209 153 K C 2.003 178.655 176.600 0.086 0.000 1.047 153 K CA 2.250 58.572 56.287 0.058 0.000 0.927 153 K CB -0.499 32.038 32.500 0.062 0.000 0.716 153 K HN 0.698 nan 8.250 nan 0.000 0.454 154 Y N 0.806 121.080 120.300 -0.042 0.000 2.337 154 Y HA 0.003 4.640 4.550 0.146 0.000 0.293 154 Y C 1.543 177.423 175.900 -0.034 0.000 1.123 154 Y CA 1.211 59.281 58.100 -0.050 0.000 1.201 154 Y CB 0.068 38.488 38.460 -0.067 0.000 1.011 154 Y HN 0.177 nan 8.280 nan 0.000 0.545 155 N N 0.357 119.165 118.700 0.179 0.000 2.457 155 N HA -0.006 4.821 4.740 0.145 0.000 0.180 155 N C 1.279 176.799 175.510 0.016 0.000 1.050 155 N CA 1.230 54.335 53.050 0.091 0.000 0.906 155 N CB -0.330 38.225 38.487 0.114 0.000 0.968 155 N HN 0.488 nan 8.380 nan 0.000 0.445 156 G N 1.387 110.197 108.800 0.017 0.000 2.273 156 G HA2 -0.316 3.731 3.960 0.145 0.000 0.280 156 G HA3 -0.316 3.731 3.960 0.145 0.000 0.280 156 G C 0.718 175.627 174.900 0.014 0.000 1.047 156 G CA 0.466 45.567 45.100 0.001 0.000 0.869 156 G HN 0.352 nan 8.290 nan 0.000 0.502 157 K N -0.394 120.027 120.400 0.036 0.000 2.374 157 K HA 0.193 4.600 4.320 0.145 0.000 0.196 157 K C 1.068 177.694 176.600 0.043 0.000 1.023 157 K CA 0.269 56.582 56.287 0.042 0.000 1.103 157 K CB 0.245 32.783 32.500 0.063 0.000 0.848 157 K HN 0.283 nan 8.250 nan 0.000 0.528 158 D N 1.372 121.795 120.400 0.039 0.000 2.981 158 D HA -0.143 4.585 4.640 0.145 0.000 0.223 158 D C -0.825 175.504 176.300 0.048 0.000 1.151 158 D CA 0.908 54.927 54.000 0.033 0.000 0.827 158 D CB -0.706 40.107 40.800 0.021 0.000 1.101 158 D HN 0.395 nan 8.370 nan 0.000 0.426 159 E N -0.854 119.391 120.200 0.075 0.000 2.322 159 E HA 0.598 5.035 4.350 0.145 0.000 0.257 159 E C 0.748 177.408 176.600 0.100 0.000 1.155 159 E CA -0.664 55.803 56.400 0.111 0.000 0.936 159 E CB 1.655 31.481 29.700 0.209 0.000 1.130 159 E HN 0.154 nan 8.360 nan 0.000 0.465 160 V N -2.861 117.124 119.914 0.119 0.000 3.156 160 V HA 0.694 4.901 4.120 0.145 0.000 0.310 160 V C -1.236 174.913 176.094 0.092 0.000 1.234 160 V CA -0.899 61.444 62.300 0.072 0.000 1.065 160 V CB 1.918 33.764 31.823 0.038 0.000 1.088 160 V HN 0.865 nan 8.190 nan 0.000 0.451 161 C N 1.820 121.125 119.300 0.008 0.000 2.516 161 C HA 0.777 5.324 4.460 0.145 0.000 0.338 161 C C -1.075 173.867 174.990 -0.081 0.000 1.132 161 C CA -0.330 58.679 59.018 -0.016 0.000 1.310 161 C CB 0.173 27.853 27.740 -0.100 0.000 1.898 161 C HN 0.905 nan 8.230 nan 0.000 0.452 162 L N 5.072 126.263 121.223 -0.052 0.000 2.264 162 L HA 0.537 4.964 4.340 0.145 0.000 0.289 162 L C 0.588 177.391 176.870 -0.113 0.000 1.044 162 L CA 0.746 55.535 54.840 -0.085 0.000 0.807 162 L CB 1.623 43.645 42.059 -0.062 0.000 1.192 162 L HN 0.706 nan 8.230 nan 0.000 0.425 163 T N 4.796 119.283 114.554 -0.113 0.000 2.934 163 T HA 0.541 4.979 4.350 0.145 0.000 0.328 163 T C -0.358 174.383 174.700 0.068 0.000 1.068 163 T CA -0.451 61.614 62.100 -0.059 0.000 1.018 163 T CB 0.369 69.188 68.868 -0.083 0.000 1.009 163 T HN 0.051 nan 8.240 nan 0.000 0.471 164 L N 4.343 125.551 121.223 -0.025 0.000 2.357 164 L HA 0.662 5.090 4.340 0.145 0.000 0.273 164 L C -0.236 176.684 176.870 0.084 0.000 1.080 164 L CA -0.630 54.182 54.840 -0.046 0.000 0.803 164 L CB 0.167 42.112 42.059 -0.190 0.000 1.174 164 L HN 0.618 nan 8.230 nan 0.000 0.443 165 Y N -0.729 119.505 120.300 -0.110 0.000 2.615 165 Y HA 0.904 5.539 4.550 0.142 0.000 0.341 165 Y C 0.102 175.906 175.900 -0.160 0.000 1.089 165 Y CA -1.571 56.444 58.100 -0.141 0.000 1.049 165 Y CB 0.847 39.240 38.460 -0.112 0.000 1.296 165 Y HN 0.611 nan 8.280 nan 0.000 0.470 166 G N -0.017 108.713 108.800 -0.117 0.000 2.531 166 G HA2 0.252 4.299 3.960 0.145 0.000 0.313 166 G HA3 0.252 4.299 3.960 0.145 0.000 0.313 166 G C 0.133 174.908 174.900 -0.208 0.000 1.238 166 G CA -0.255 44.721 45.100 -0.206 0.000 0.994 166 G HN 0.890 nan 8.290 nan 0.000 0.493 167 D N -0.800 119.406 120.400 -0.322 0.000 2.178 167 D HA -0.093 4.634 4.640 0.145 0.000 0.201 167 D C 1.934 178.113 176.300 -0.202 0.000 0.980 167 D CA 1.221 54.903 54.000 -0.530 0.000 0.842 167 D CB -0.381 40.113 40.800 -0.509 0.000 0.948 167 D HN 0.469 nan 8.370 nan 0.000 0.472 168 G N 0.255 109.016 108.800 -0.064 0.000 2.712 168 G HA2 0.181 4.228 3.960 0.145 0.000 0.212 168 G HA3 0.181 4.228 3.960 0.145 0.000 0.212 168 G C 1.585 176.512 174.900 0.046 0.000 1.142 168 G CA 0.501 45.611 45.100 0.016 0.000 0.789 168 G HN 0.466 nan 8.290 nan 0.000 0.535 169 A N 0.420 123.269 122.820 0.049 0.000 2.195 169 A HA 0.621 5.028 4.320 0.145 0.000 0.210 169 A C 2.161 179.801 177.584 0.094 0.000 1.165 169 A CA 1.014 53.096 52.037 0.075 0.000 0.806 169 A CB -0.010 19.048 19.000 0.097 0.000 0.847 169 A HN 0.507 nan 8.150 nan 0.000 0.482 170 A N 0.037 122.954 122.820 0.163 0.000 2.281 170 A HA 0.151 4.558 4.320 0.145 0.000 0.231 170 A C 0.880 178.623 177.584 0.264 0.000 1.317 170 A CA 0.298 52.470 52.037 0.225 0.000 0.959 170 A CB -0.472 18.748 19.000 0.366 0.000 0.900 170 A HN 0.450 nan 8.150 nan 0.000 0.497 171 N N -0.784 118.035 118.700 0.198 0.000 2.143 171 N HA 0.030 4.857 4.740 0.145 0.000 0.222 171 N C -0.242 175.366 175.510 0.163 0.000 1.264 171 N CA -0.053 53.135 53.050 0.230 0.000 0.897 171 N CB 0.325 38.901 38.487 0.149 0.000 1.092 171 N HN 0.398 nan 8.380 nan 0.000 0.516 172 Q N 0.477 120.330 119.800 0.088 0.000 2.337 172 Q HA 0.152 4.579 4.340 0.145 0.000 0.270 172 Q C 1.265 177.305 176.000 0.066 0.000 1.002 172 Q CA 0.098 55.920 55.803 0.032 0.000 0.888 172 Q CB 1.203 29.918 28.738 -0.037 0.000 1.222 172 Q HN 0.276 nan 8.270 nan 0.000 0.400 173 G N 2.965 111.795 108.800 0.049 0.000 2.440 173 G HA2 -0.315 3.732 3.960 0.145 0.000 0.218 173 G HA3 -0.315 3.732 3.960 0.145 0.000 0.218 173 G C 1.072 175.987 174.900 0.025 0.000 1.154 173 G CA 0.879 46.020 45.100 0.070 0.000 0.767 173 G HN 0.721 nan 8.290 nan 0.000 0.552 174 Q N -0.077 119.692 119.800 -0.051 0.000 2.297 174 Q HA -0.050 4.377 4.340 0.145 0.000 0.208 174 Q C 2.299 178.150 176.000 -0.248 0.000 0.981 174 Q CA 1.037 56.774 55.803 -0.109 0.000 0.876 174 Q CB -0.404 28.280 28.738 -0.090 0.000 0.921 174 Q HN 0.482 nan 8.270 nan 0.000 0.446 175 I N 0.309 120.646 120.570 -0.388 0.000 2.179 175 I HA -0.243 4.014 4.170 0.145 0.000 0.242 175 I C 1.750 177.198 176.117 -1.115 0.000 1.088 175 I CA 1.504 62.292 61.300 -0.853 0.000 1.357 175 I CB -0.277 37.059 38.000 -1.108 0.000 1.051 175 I HN 0.094 nan 8.210 nan 0.000 0.409 176 F N 0.567 120.180 119.950 -0.562 0.000 2.186 176 F HA -0.129 4.483 4.527 0.142 0.000 0.299 176 F C 2.440 178.123 175.800 -0.195 0.000 1.090 176 F CA 1.190 58.983 58.000 -0.345 0.000 1.307 176 F CB -0.612 38.329 39.000 -0.099 0.000 1.019 176 F HN 0.058 nan 8.300 nan 0.000 0.489 177 E N 0.452 120.645 120.200 -0.012 0.000 2.021 177 E HA -0.286 4.151 4.350 0.145 0.000 0.200 177 E C 2.483 179.019 176.600 -0.106 0.000 1.015 177 E CA 1.246 57.622 56.400 -0.039 0.000 0.824 177 E CB -0.529 29.143 29.700 -0.046 0.000 0.762 177 E HN 0.346 nan 8.360 nan 0.000 0.454 178 A N 1.016 123.717 122.820 -0.198 0.000 1.896 178 A HA -0.267 4.140 4.320 0.145 0.000 0.220 178 A C 2.044 179.540 177.584 -0.148 0.000 1.206 178 A CA 2.105 54.039 52.037 -0.172 0.000 0.647 178 A CB -1.286 17.600 19.000 -0.190 0.000 0.828 178 A HN 0.338 nan 8.150 nan 0.000 0.455 179 Y N -0.154 119.940 120.300 -0.342 0.000 2.181 179 Y HA -0.243 4.393 4.550 0.144 0.000 0.284 179 Y C 2.372 178.329 175.900 0.096 0.000 1.179 179 Y CA 1.391 59.315 58.100 -0.293 0.000 1.179 179 Y CB -1.112 37.108 38.460 -0.400 0.000 0.973 179 Y HN 0.568 nan 8.280 nan 0.000 0.519 180 N N -0.489 118.363 118.700 0.254 0.000 2.250 180 N HA -0.107 4.720 4.740 0.145 0.000 0.181 180 N C 1.648 177.075 175.510 -0.138 0.000 1.017 180 N CA 0.971 54.106 53.050 0.142 0.000 0.866 180 N CB -0.225 38.284 38.487 0.036 0.000 0.985 180 N HN 0.251 nan 8.380 nan 0.000 0.429 181 M N -0.287 119.158 119.600 -0.260 0.000 2.200 181 M HA 0.043 4.610 4.480 0.145 0.000 0.265 181 M C 2.093 178.145 176.300 -0.414 0.000 1.066 181 M CA 1.236 56.118 55.300 -0.697 0.000 1.127 181 M CB -0.145 32.031 32.600 -0.706 0.000 1.379 181 M HN 0.277 nan 8.290 nan 0.000 0.420 182 A N 0.292 123.105 122.820 -0.012 0.000 1.892 182 A HA -0.184 4.223 4.320 0.145 0.000 0.218 182 A C 2.266 179.960 177.584 0.182 0.000 1.188 182 A CA 2.313 54.478 52.037 0.212 0.000 0.631 182 A CB -0.992 18.305 19.000 0.495 0.000 0.822 182 A HN 0.529 nan 8.150 nan 0.000 0.447 183 A N -1.349 121.565 122.820 0.157 0.000 1.911 183 A HA 0.231 4.639 4.320 0.145 0.000 0.212 183 A C 2.075 179.698 177.584 0.064 0.000 1.189 183 A CA 1.198 53.345 52.037 0.183 0.000 0.639 183 A CB -0.587 18.614 19.000 0.336 0.000 0.839 183 A HN 0.533 nan 8.150 nan 0.000 0.449 184 L N -1.076 120.090 121.223 -0.096 0.000 2.013 184 L HA -0.163 4.264 4.340 0.145 0.000 0.212 184 L C 1.854 178.714 176.870 -0.017 0.000 1.073 184 L CA 1.780 56.508 54.840 -0.186 0.000 0.753 184 L CB -0.360 41.415 42.059 -0.473 0.000 0.890 184 L HN 0.639 nan 8.230 nan 0.000 0.432 185 W N -0.032 121.308 121.300 0.068 0.000 3.290 185 W HA 0.214 4.962 4.660 0.146 0.000 0.287 185 W C 0.453 177.007 176.519 0.057 0.000 1.288 185 W CA -0.399 56.979 57.345 0.055 0.000 1.725 185 W CB -0.759 28.732 29.460 0.051 0.000 1.103 185 W HN 0.119 nan 8.180 nan 0.000 0.670 186 K N 0.617 121.164 120.400 0.245 0.000 3.393 186 K HA -0.207 4.200 4.320 0.145 0.000 0.272 186 K C -0.258 176.444 176.600 0.170 0.000 1.004 186 K CA 0.390 56.783 56.287 0.176 0.000 0.764 186 K CB -2.021 30.555 32.500 0.126 0.000 1.373 186 K HN 0.169 nan 8.250 nan 0.000 0.458 187 L N 1.644 122.983 121.223 0.193 0.000 2.349 187 L HA 0.178 4.606 4.340 0.145 0.000 0.275 187 L C -1.123 175.798 176.870 0.084 0.000 1.115 187 L CA -2.025 52.904 54.840 0.148 0.000 0.820 187 L CB 0.417 42.579 42.059 0.172 0.000 1.135 187 L HN -0.014 nan 8.230 nan 0.000 0.445 188 P HA -0.078 nan 4.420 nan 0.000 0.272 188 P C -0.350 176.928 177.300 -0.037 0.000 1.542 188 P CA 0.194 63.305 63.100 0.018 0.000 0.846 188 P CB -0.513 31.198 31.700 0.019 0.000 1.782 189 C N 1.857 121.104 119.300 -0.088 0.000 2.301 189 C HA 0.497 5.045 4.460 0.145 0.000 0.323 189 C C 0.134 174.907 174.990 -0.362 0.000 1.265 189 C CA -1.049 57.801 59.018 -0.281 0.000 1.503 189 C CB -0.942 26.544 27.740 -0.423 0.000 2.195 189 C HN 0.183 nan 8.230 nan 0.000 0.477 190 I N 6.440 126.844 120.570 -0.276 0.000 2.342 190 I HA 0.345 4.602 4.170 0.145 0.000 0.291 190 I C -0.411 175.562 176.117 -0.240 0.000 1.010 190 I CA 0.149 61.349 61.300 -0.167 0.000 1.308 190 I CB 0.634 38.593 38.000 -0.068 0.000 1.400 190 I HN 0.516 nan 8.210 nan 0.000 0.488 191 F N 7.138 127.146 119.950 0.096 0.000 2.408 191 F HA 0.543 5.156 4.527 0.145 0.000 0.344 191 F C 0.141 176.008 175.800 0.111 0.000 1.112 191 F CA -0.415 57.697 58.000 0.187 0.000 1.096 191 F CB 0.845 40.047 39.000 0.338 0.000 1.129 191 F HN 0.160 nan 8.300 nan 0.000 0.486 192 I N 3.245 123.921 120.570 0.177 0.000 2.466 192 I HA 0.279 4.536 4.170 0.145 0.000 0.289 192 I C -1.129 174.726 176.117 -0.437 0.000 1.026 192 I CA -0.585 60.671 61.300 -0.073 0.000 1.078 192 I CB 1.926 39.883 38.000 -0.072 0.000 1.249 192 I HN 0.549 nan 8.210 nan 0.000 0.429 193 C N 6.274 125.287 119.300 -0.478 0.000 2.264 193 C HA 0.385 4.932 4.460 0.145 0.000 0.324 193 C C 0.245 174.988 174.990 -0.412 0.000 1.267 193 C CA -0.457 58.104 59.018 -0.762 0.000 1.618 193 C CB -0.216 27.169 27.740 -0.592 0.000 2.278 193 C HN 0.777 nan 8.230 nan 0.000 0.499 194 E N 4.224 124.200 120.200 -0.374 0.000 1.893 194 E HA 0.067 4.504 4.350 0.145 0.000 0.269 194 E C -0.324 176.133 176.600 -0.237 0.000 1.129 194 E CA -0.037 56.228 56.400 -0.224 0.000 0.904 194 E CB 0.240 29.846 29.700 -0.157 0.000 1.077 194 E HN 0.546 nan 8.360 nan 0.000 0.407 195 N N 3.460 122.037 118.700 -0.205 0.000 2.415 195 N HA -0.007 4.820 4.740 0.145 0.000 0.250 195 N C -0.282 175.183 175.510 -0.076 0.000 1.127 195 N CA -0.262 52.684 53.050 -0.173 0.000 0.945 195 N CB 0.300 38.732 38.487 -0.091 0.000 1.196 195 N HN 0.361 nan 8.380 nan 0.000 0.499 196 N N 2.878 121.537 118.700 -0.068 0.000 2.234 196 N HA 0.162 4.989 4.740 0.145 0.000 0.227 196 N C 0.075 175.586 175.510 0.001 0.000 1.151 196 N CA -0.257 52.785 53.050 -0.014 0.000 0.865 196 N CB 0.185 38.637 38.487 -0.057 0.000 1.066 196 N HN 0.536 nan 8.380 nan 0.000 0.515 197 R N -2.031 118.417 120.500 -0.087 0.000 3.749 197 R HA -0.199 4.228 4.340 0.145 0.000 0.476 197 R C -1.063 174.839 176.300 -0.663 0.000 0.814 197 R CA 1.390 57.298 56.100 -0.320 0.000 1.494 197 R CB -1.595 28.497 30.300 -0.347 0.000 2.164 197 R HN 0.370 nan 8.270 nan 0.000 0.473 198 Y N -0.901 119.401 120.300 0.004 0.000 2.553 198 Y HA 0.575 5.187 4.550 0.103 0.000 0.347 198 Y C 0.706 176.559 175.900 -0.078 0.000 1.019 198 Y CA -0.569 57.499 58.100 -0.054 0.000 1.032 198 Y CB 2.267 40.672 38.460 -0.092 0.000 1.284 198 Y HN 0.051 nan 8.280 nan 0.000 0.466 199 G N 2.438 111.262 108.800 0.040 0.000 3.749 199 G HA2 0.471 4.518 3.960 0.145 0.000 0.339 199 G HA3 0.471 4.518 3.960 0.145 0.000 0.339 199 G C 0.100 174.919 174.900 -0.134 0.000 1.513 199 G CA -0.118 44.970 45.100 -0.020 0.000 1.035 199 G HN 0.830 nan 8.290 nan 0.000 0.480 200 M N 0.555 120.023 119.600 -0.219 0.000 7.319 200 M HA -0.277 4.290 4.480 0.145 0.000 0.172 200 M C 1.718 177.698 176.300 -0.534 0.000 0.480 200 M CA 2.908 57.864 55.300 -0.572 0.000 1.311 200 M CB -1.065 31.134 32.600 -0.668 0.000 0.421 200 M HN 0.637 nan 8.290 nan 0.000 0.276 201 G N -1.306 107.170 108.800 -0.540 0.000 2.748 201 G HA2 0.273 4.320 3.960 0.145 0.000 0.204 201 G HA3 0.273 4.320 3.960 0.145 0.000 0.204 201 G C 0.047 174.620 174.900 -0.545 0.000 1.095 201 G CA 0.665 45.215 45.100 -0.916 0.000 0.775 201 G HN 0.508 nan 8.290 nan 0.000 0.531 202 T N 2.506 116.929 114.554 -0.219 0.000 2.727 202 T HA 0.566 5.003 4.350 0.145 0.000 0.295 202 T C 0.495 175.219 174.700 0.040 0.000 0.915 202 T CA -0.086 61.988 62.100 -0.044 0.000 1.066 202 T CB 1.327 70.177 68.868 -0.030 0.000 0.891 202 T HN 0.373 nan 8.240 nan 0.000 0.516 203 A N 3.922 126.816 122.820 0.123 0.000 2.425 203 A HA 0.390 4.798 4.320 0.145 0.000 0.249 203 A C 1.892 179.482 177.584 0.011 0.000 1.084 203 A CA -0.485 51.601 52.037 0.082 0.000 0.781 203 A CB -0.018 19.063 19.000 0.133 0.000 1.019 203 A HN 0.999 nan 8.150 nan 0.000 0.490 204 V N 0.866 120.760 119.914 -0.032 0.000 2.251 204 V HA -0.383 3.824 4.120 0.145 0.000 0.259 204 V C 2.069 178.200 176.094 0.063 0.000 1.078 204 V CA 2.669 65.015 62.300 0.077 0.000 1.072 204 V CB -1.335 30.575 31.823 0.145 0.000 0.681 204 V HN 0.996 nan 8.190 nan 0.000 0.454 205 E N 1.058 121.273 120.200 0.024 0.000 2.418 205 E HA -0.200 4.237 4.350 0.145 0.000 0.197 205 E C 2.076 178.690 176.600 0.023 0.000 1.026 205 E CA 1.246 57.655 56.400 0.015 0.000 0.862 205 E CB -0.391 29.311 29.700 0.003 0.000 0.799 205 E HN 0.726 nan 8.360 nan 0.000 0.518 206 R N -0.052 120.469 120.500 0.035 0.000 2.276 206 R HA 0.207 4.634 4.340 0.145 0.000 0.196 206 R C 1.546 177.863 176.300 0.029 0.000 0.961 206 R CA 0.824 56.944 56.100 0.033 0.000 1.024 206 R CB 0.349 30.674 30.300 0.042 0.000 0.940 206 R HN 0.248 nan 8.270 nan 0.000 0.480 207 A N -0.027 122.816 122.820 0.039 0.000 2.312 207 A HA 0.464 4.871 4.320 0.145 0.000 0.215 207 A C 0.378 177.995 177.584 0.056 0.000 1.256 207 A CA 0.033 52.096 52.037 0.044 0.000 0.966 207 A CB 0.785 19.814 19.000 0.049 0.000 1.053 207 A HN 0.154 nan 8.150 nan 0.000 0.510 208 A N -0.511 122.342 122.820 0.056 0.000 2.343 208 A HA 0.699 5.106 4.320 0.145 0.000 0.316 208 A C 0.933 178.507 177.584 -0.017 0.000 1.104 208 A CA 0.163 52.227 52.037 0.044 0.000 0.768 208 A CB 1.088 20.137 19.000 0.080 0.000 1.213 208 A HN 0.957 nan 8.150 nan 0.000 0.456 209 A N 1.517 124.319 122.820 -0.030 0.000 1.968 209 A HA 0.271 4.678 4.320 0.145 0.000 0.217 209 A C 1.396 178.934 177.584 -0.077 0.000 1.169 209 A CA 1.745 53.754 52.037 -0.047 0.000 0.638 209 A CB -0.274 18.699 19.000 -0.046 0.000 0.812 209 A HN 1.669 nan 8.150 nan 0.000 0.446 210 S N -0.897 114.733 115.700 -0.117 0.000 2.500 210 S HA 0.425 4.982 4.470 0.145 0.000 0.301 210 S C 0.265 174.681 174.600 -0.306 0.000 1.092 210 S CA 0.271 58.366 58.200 -0.174 0.000 1.030 210 S CB 1.560 64.655 63.200 -0.176 0.000 1.031 210 S HN 0.577 nan 8.310 nan 0.000 0.483 211 T N -0.070 114.290 114.554 -0.324 0.000 3.243 211 T HA 0.341 4.778 4.350 0.145 0.000 0.264 211 T C -0.677 173.702 174.700 -0.535 0.000 1.000 211 T CA -0.452 61.332 62.100 -0.526 0.000 0.901 211 T CB -0.377 68.364 68.868 -0.212 0.000 1.083 211 T HN 0.467 nan 8.240 nan 0.000 0.559 212 D N 1.620 121.757 120.400 -0.438 0.000 2.557 212 D HA 0.285 5.012 4.640 0.145 0.000 0.236 212 D C 0.089 176.225 176.300 -0.274 0.000 1.154 212 D CA -0.563 53.292 54.000 -0.242 0.000 0.985 212 D CB 0.258 40.902 40.800 -0.260 0.000 1.010 212 D HN 0.364 nan 8.370 nan 0.000 0.516 213 Y N 0.062 120.391 120.300 0.049 0.000 2.439 213 Y HA -0.194 4.439 4.550 0.137 0.000 0.292 213 Y C 2.061 177.969 175.900 0.014 0.000 1.130 213 Y CA 0.553 58.673 58.100 0.033 0.000 1.254 213 Y CB -0.575 37.922 38.460 0.062 0.000 1.000 213 Y HN 0.430 nan 8.280 nan 0.000 0.554 214 Y N -0.126 120.204 120.300 0.051 0.000 2.574 214 Y HA 0.060 4.696 4.550 0.143 0.000 0.294 214 Y C 1.128 176.958 175.900 -0.116 0.000 1.142 214 Y CA 0.263 58.356 58.100 -0.012 0.000 1.314 214 Y CB -0.598 37.865 38.460 0.005 0.000 0.991 214 Y HN -0.049 nan 8.280 nan 0.000 0.555 215 K N -0.277 119.699 120.400 -0.707 0.000 2.373 215 K HA 0.191 4.598 4.320 0.145 0.000 0.200 215 K C 1.584 177.848 176.600 -0.561 0.000 1.054 215 K CA -0.278 55.453 56.287 -0.926 0.000 1.065 215 K CB 0.292 32.064 32.500 -1.213 0.000 0.886 215 K HN 0.071 nan 8.250 nan 0.000 0.546 216 R N 1.054 121.358 120.500 -0.326 0.000 2.117 216 R HA -0.094 4.333 4.340 0.145 0.000 0.243 216 R C 2.220 178.357 176.300 -0.273 0.000 1.143 216 R CA 1.682 57.700 56.100 -0.136 0.000 0.968 216 R CB -0.951 29.381 30.300 0.054 0.000 0.863 216 R HN 0.360 nan 8.270 nan 0.000 0.444 217 G N 0.575 108.981 108.800 -0.658 0.000 2.469 217 G HA2 -0.331 3.716 3.960 0.145 0.000 0.220 217 G HA3 -0.331 3.716 3.960 0.145 0.000 0.220 217 G C 0.646 174.998 174.900 -0.912 0.000 1.136 217 G CA 1.239 45.633 45.100 -1.177 0.000 0.759 217 G HN 0.502 nan 8.290 nan 0.000 0.562 218 D N -0.306 119.803 120.400 -0.484 0.000 4.744 218 D HA -0.278 4.449 4.640 0.145 0.000 0.141 218 D C 1.773 177.987 176.300 -0.143 0.000 0.668 218 D CA 1.868 55.716 54.000 -0.253 0.000 1.194 218 D CB -1.748 38.908 40.800 -0.240 0.000 0.713 218 D HN 0.525 nan 8.370 nan 0.000 0.567 219 F N 1.743 121.712 119.950 0.032 0.000 2.192 219 F HA 0.168 4.783 4.527 0.146 0.000 0.301 219 F C 1.725 177.528 175.800 0.005 0.000 1.079 219 F CA 0.507 58.517 58.000 0.017 0.000 1.303 219 F CB -0.632 38.374 39.000 0.011 0.000 1.024 219 F HN 0.079 nan 8.300 nan 0.000 0.494 220 I N 3.852 124.226 120.570 -0.327 0.000 2.529 220 I HA 0.131 4.388 4.170 0.145 0.000 0.284 220 I C -1.982 174.083 176.117 -0.087 0.000 1.082 220 I CA -1.968 59.247 61.300 -0.142 0.000 1.406 220 I CB 0.608 38.444 38.000 -0.274 0.000 1.405 220 I HN -0.180 nan 8.210 nan 0.000 0.548 221 P HA 0.203 nan 4.420 nan 0.000 0.276 221 P C -0.379 176.918 177.300 -0.005 0.000 1.230 221 P CA -0.062 63.003 63.100 -0.058 0.000 0.776 221 P CB 1.186 32.839 31.700 -0.079 0.000 0.888 222 G N 2.369 111.241 108.800 0.120 0.000 2.605 222 G HA2 0.745 4.792 3.960 0.145 0.000 0.296 222 G HA3 0.745 4.792 3.960 0.145 0.000 0.296 222 G C -1.257 173.805 174.900 0.270 0.000 1.304 222 G CA -0.958 44.256 45.100 0.190 0.000 0.941 222 G HN 0.666 nan 8.290 nan 0.000 0.475 223 L N -1.388 119.966 121.223 0.218 0.000 2.445 223 L HA 0.899 5.327 4.340 0.145 0.000 0.262 223 L C -0.950 175.862 176.870 -0.097 0.000 0.974 223 L CA -1.227 53.658 54.840 0.075 0.000 0.822 223 L CB 2.607 44.697 42.059 0.053 0.000 1.339 223 L HN 0.617 nan 8.230 nan 0.000 0.409 224 R N 2.576 122.824 120.500 -0.420 0.000 2.387 224 R HA 0.813 5.240 4.340 0.145 0.000 0.314 224 R C -1.619 174.528 176.300 -0.255 0.000 0.958 224 R CA -0.449 55.388 56.100 -0.439 0.000 0.846 224 R CB 2.004 31.798 30.300 -0.843 0.000 1.147 224 R HN 0.689 nan 8.270 nan 0.000 0.447 225 V N 2.216 122.042 119.914 -0.147 0.000 2.919 225 V HA 0.233 4.440 4.120 0.145 0.000 0.316 225 V C -0.454 175.594 176.094 -0.077 0.000 1.077 225 V CA -0.913 61.328 62.300 -0.099 0.000 0.977 225 V CB 1.878 33.663 31.823 -0.063 0.000 1.039 225 V HN 0.753 nan 8.190 nan 0.000 0.441 226 D N 2.028 122.390 120.400 -0.064 0.000 2.453 226 D HA 0.211 4.938 4.640 0.145 0.000 0.223 226 D C 1.051 177.325 176.300 -0.043 0.000 1.183 226 D CA 0.015 53.986 54.000 -0.049 0.000 0.933 226 D CB 0.997 41.771 40.800 -0.044 0.000 1.038 226 D HN 0.738 nan 8.370 nan 0.000 0.513 227 G N 3.009 111.786 108.800 -0.039 0.000 3.155 227 G HA2 -0.078 3.969 3.960 0.145 0.000 0.213 227 G HA3 -0.078 3.969 3.960 0.145 0.000 0.213 227 G C 1.040 175.914 174.900 -0.045 0.000 1.196 227 G CA -0.039 45.036 45.100 -0.043 0.000 0.846 227 G HN 0.387 nan 8.290 nan 0.000 0.516 228 M N 0.015 119.594 119.600 -0.036 0.000 2.421 228 M HA 0.213 4.780 4.480 0.145 0.000 0.258 228 M C -0.040 176.238 176.300 -0.036 0.000 1.122 228 M CA -0.060 55.223 55.300 -0.029 0.000 1.078 228 M CB 0.472 33.065 32.600 -0.011 0.000 1.380 228 M HN 0.119 nan 8.290 nan 0.000 0.499 229 D N 0.875 121.248 120.400 -0.044 0.000 2.349 229 D HA 0.139 4.866 4.640 0.145 0.000 0.232 229 D C 0.839 177.098 176.300 -0.068 0.000 1.071 229 D CA -0.220 53.749 54.000 -0.052 0.000 0.832 229 D CB 1.685 42.459 40.800 -0.045 0.000 1.086 229 D HN 0.033 nan 8.370 nan 0.000 0.504 230 I N 4.596 125.117 120.570 -0.082 0.000 2.264 230 I HA -0.217 4.040 4.170 0.145 0.000 0.248 230 I C 1.745 177.797 176.117 -0.109 0.000 1.111 230 I CA 1.413 62.643 61.300 -0.117 0.000 1.382 230 I CB -0.054 37.865 38.000 -0.136 0.000 1.060 230 I HN 0.564 nan 8.210 nan 0.000 0.418 231 L N -0.894 120.286 121.223 -0.073 0.000 2.005 231 L HA -0.265 4.162 4.340 0.145 0.000 0.207 231 L C 2.735 179.593 176.870 -0.020 0.000 1.072 231 L CA 1.582 56.404 54.840 -0.031 0.000 0.744 231 L CB -1.099 40.948 42.059 -0.020 0.000 0.895 231 L HN 0.288 nan 8.230 nan 0.000 0.433 232 C N -0.502 118.781 119.300 -0.027 0.000 2.363 232 C HA -0.221 4.326 4.460 0.145 0.000 0.274 232 C C 2.837 177.812 174.990 -0.026 0.000 1.183 232 C CA 1.047 60.049 59.018 -0.027 0.000 1.771 232 C CB -0.902 26.815 27.740 -0.038 0.000 2.059 232 C HN 0.392 nan 8.230 nan 0.000 0.455 233 V N 0.595 120.485 119.914 -0.041 0.000 2.287 233 V HA -0.243 3.964 4.120 0.145 0.000 0.248 233 V C 2.644 178.723 176.094 -0.025 0.000 1.053 233 V CA 2.280 64.558 62.300 -0.037 0.000 1.027 233 V CB -0.794 30.995 31.823 -0.056 0.000 0.646 233 V HN 0.507 nan 8.190 nan 0.000 0.447 234 R N -0.157 120.315 120.500 -0.048 0.000 2.073 234 R HA -0.170 4.257 4.340 0.145 0.000 0.234 234 R C 2.385 178.705 176.300 0.034 0.000 1.134 234 R CA 1.669 57.756 56.100 -0.023 0.000 0.952 234 R CB -0.143 30.131 30.300 -0.044 0.000 0.850 234 R HN 0.533 nan 8.270 nan 0.000 0.433 235 E N 0.152 120.375 120.200 0.038 0.000 2.072 235 E HA -0.151 4.286 4.350 0.145 0.000 0.191 235 E C 1.890 178.548 176.600 0.096 0.000 0.985 235 E CA 1.222 57.660 56.400 0.064 0.000 0.801 235 E CB -0.234 29.492 29.700 0.044 0.000 0.750 235 E HN 0.437 nan 8.360 nan 0.000 0.452 236 A N 1.185 124.046 122.820 0.068 0.000 1.902 236 A HA -0.147 4.260 4.320 0.145 0.000 0.217 236 A C 2.452 180.142 177.584 0.177 0.000 1.181 236 A CA 2.031 54.144 52.037 0.127 0.000 0.623 236 A CB -0.895 18.139 19.000 0.057 0.000 0.818 236 A HN 0.249 nan 8.150 nan 0.000 0.443 237 T N -0.058 114.557 114.554 0.101 0.000 2.595 237 T HA -0.193 4.244 4.350 0.145 0.000 0.264 237 T C 2.034 176.793 174.700 0.098 0.000 1.058 237 T CA 1.606 63.756 62.100 0.084 0.000 1.166 237 T CB -0.329 68.570 68.868 0.052 0.000 0.863 237 T HN 0.510 nan 8.240 nan 0.000 0.415 238 R N 0.107 120.668 120.500 0.102 0.000 2.133 238 R HA -0.164 4.263 4.340 0.145 0.000 0.245 238 R C 2.208 178.592 176.300 0.139 0.000 1.137 238 R CA 2.115 58.279 56.100 0.107 0.000 0.947 238 R CB -0.811 29.556 30.300 0.112 0.000 0.865 238 R HN 0.441 nan 8.270 nan 0.000 0.437 239 F N 1.042 121.019 119.950 0.044 0.000 2.025 239 F HA -0.305 4.308 4.527 0.144 0.000 0.297 239 F C 2.370 178.216 175.800 0.077 0.000 1.132 239 F CA 1.851 59.883 58.000 0.055 0.000 1.191 239 F CB -0.559 38.462 39.000 0.033 0.000 0.963 239 F HN 0.059 nan 8.300 nan 0.000 0.481 240 A N 0.556 123.330 122.820 -0.075 0.000 1.917 240 A HA -0.211 4.196 4.320 0.145 0.000 0.219 240 A C 2.348 179.880 177.584 -0.087 0.000 1.182 240 A CA 2.280 54.206 52.037 -0.184 0.000 0.633 240 A CB -1.718 17.291 19.000 0.015 0.000 0.819 240 A HN 0.668 nan 8.150 nan 0.000 0.448 241 A N -0.413 122.397 122.820 -0.018 0.000 1.930 241 A HA 0.218 4.625 4.320 0.145 0.000 0.217 241 A C 2.502 180.084 177.584 -0.003 0.000 1.175 241 A CA 1.891 53.932 52.037 0.006 0.000 0.627 241 A CB -1.006 18.008 19.000 0.024 0.000 0.815 241 A HN 1.141 nan 8.150 nan 0.000 0.443 242 A N -1.225 121.581 122.820 -0.023 0.000 1.917 242 A HA -0.221 4.186 4.320 0.145 0.000 0.219 242 A C 2.147 179.700 177.584 -0.053 0.000 1.182 242 A CA 1.857 53.875 52.037 -0.031 0.000 0.633 242 A CB -0.889 18.095 19.000 -0.026 0.000 0.819 242 A HN 0.754 nan 8.150 nan 0.000 0.448 243 Y N -0.306 119.841 120.300 -0.255 0.000 2.242 243 Y HA -0.249 4.389 4.550 0.146 0.000 0.291 243 Y C 2.576 178.403 175.900 -0.123 0.000 1.137 243 Y CA 1.668 59.623 58.100 -0.241 0.000 1.181 243 Y CB -0.474 37.752 38.460 -0.391 0.000 0.989 243 Y HN 0.393 nan 8.280 nan 0.000 0.527 244 C N -0.124 119.225 119.300 0.082 0.000 2.486 244 C HA -0.041 4.506 4.460 0.145 0.000 0.279 244 C C 2.658 177.635 174.990 -0.022 0.000 1.302 244 C CA 0.795 59.840 59.018 0.045 0.000 1.720 244 C CB -1.045 26.733 27.740 0.063 0.000 2.030 244 C HN 0.496 nan 8.230 nan 0.000 0.490 245 R N 1.549 122.037 120.500 -0.019 0.000 2.105 245 R HA -0.138 4.289 4.340 0.145 0.000 0.239 245 R C 2.152 178.423 176.300 -0.048 0.000 1.135 245 R CA 1.882 57.970 56.100 -0.020 0.000 0.967 245 R CB -0.342 29.953 30.300 -0.008 0.000 0.861 245 R HN 0.675 nan 8.270 nan 0.000 0.442 246 S N -0.971 114.674 115.700 -0.092 0.000 2.603 246 S HA 0.094 4.651 4.470 0.145 0.000 0.220 246 S C 1.203 175.727 174.600 -0.128 0.000 0.967 246 S CA 0.427 58.561 58.200 -0.109 0.000 0.920 246 S CB 0.607 63.723 63.200 -0.139 0.000 0.773 246 S HN 0.518 nan 8.310 nan 0.000 0.529 247 G N 1.738 110.466 108.800 -0.121 0.000 2.132 247 G HA2 -0.244 3.803 3.960 0.145 0.000 0.234 247 G HA3 -0.244 3.803 3.960 0.145 0.000 0.234 247 G C 0.287 175.107 174.900 -0.133 0.000 0.989 247 G CA 0.213 45.258 45.100 -0.092 0.000 0.676 247 G HN 0.615 nan 8.290 nan 0.000 0.522 248 K N 0.768 120.992 120.400 -0.293 0.000 2.596 248 K HA 0.466 4.873 4.320 0.145 0.000 0.211 248 K C 1.582 178.145 176.600 -0.062 0.000 1.046 248 K CA 0.135 56.234 56.287 -0.312 0.000 1.202 248 K CB 0.287 32.349 32.500 -0.729 0.000 0.925 248 K HN 1.412 nan 8.250 nan 0.000 0.486 249 G N 2.843 111.659 108.800 0.026 0.000 2.598 249 G HA2 -0.254 3.793 3.960 0.145 0.000 0.244 249 G HA3 -0.254 3.793 3.960 0.145 0.000 0.244 249 G C -2.638 172.407 174.900 0.241 0.000 1.302 249 G CA -0.770 44.418 45.100 0.147 0.000 0.903 249 G HN 0.163 nan 8.290 nan 0.000 0.575 250 P HA 0.535 nan 4.420 nan 0.000 0.272 250 P C -0.318 177.121 177.300 0.231 0.000 1.240 250 P CA 0.120 63.368 63.100 0.247 0.000 0.791 250 P CB 1.353 33.284 31.700 0.384 0.000 0.978 251 I N 0.657 121.321 120.570 0.156 0.000 2.710 251 I HA 0.219 4.476 4.170 0.145 0.000 0.290 251 I C -1.556 174.627 176.117 0.109 0.000 1.318 251 I CA -1.158 60.150 61.300 0.013 0.000 1.045 251 I CB 1.701 39.526 38.000 -0.291 0.000 1.307 251 I HN 0.051 nan 8.210 nan 0.000 0.424 252 L N 7.434 128.716 121.223 0.098 0.000 2.305 252 L HA 0.467 4.894 4.340 0.145 0.000 0.281 252 L C -0.262 176.682 176.870 0.123 0.000 1.085 252 L CA 0.359 55.289 54.840 0.151 0.000 0.813 252 L CB 1.304 43.399 42.059 0.060 0.000 1.157 252 L HN 0.601 nan 8.230 nan 0.000 0.436 253 M N 3.833 123.501 119.600 0.113 0.000 2.114 253 M HA 0.295 4.862 4.480 0.145 0.000 0.332 253 M C -0.467 175.854 176.300 0.035 0.000 1.014 253 M CA -0.277 55.064 55.300 0.067 0.000 0.956 253 M CB 1.039 33.664 32.600 0.043 0.000 1.551 253 M HN 0.511 nan 8.290 nan 0.000 0.427 254 E N 4.851 125.078 120.200 0.044 0.000 1.993 254 E HA 0.209 4.646 4.350 0.145 0.000 0.271 254 E C -1.425 175.155 176.600 -0.033 0.000 1.008 254 E CA -0.635 55.778 56.400 0.020 0.000 0.814 254 E CB 0.662 30.436 29.700 0.123 0.000 1.098 254 E HN 0.553 nan 8.360 nan 0.000 0.407 255 L N 4.309 125.497 121.223 -0.058 0.000 2.369 255 L HA 0.116 4.543 4.340 0.145 0.000 0.279 255 L C 0.116 176.955 176.870 -0.052 0.000 1.108 255 L CA 0.615 55.422 54.840 -0.055 0.000 0.852 255 L CB 1.082 43.108 42.059 -0.055 0.000 1.169 255 L HN 0.564 nan 8.230 nan 0.000 0.452 256 Q N 2.448 122.225 119.800 -0.038 0.000 2.569 256 Q HA 0.259 4.686 4.340 0.145 0.000 0.226 256 Q C 0.082 176.081 176.000 -0.002 0.000 1.136 256 Q CA -0.061 55.732 55.803 -0.017 0.000 0.947 256 Q CB 0.841 29.569 28.738 -0.017 0.000 1.218 256 Q HN 0.794 nan 8.270 nan 0.000 0.547 257 T N 1.608 116.166 114.554 0.007 0.000 2.675 257 T HA 0.542 4.980 4.350 0.145 0.000 0.241 257 T C -1.780 173.005 174.700 0.142 0.000 0.949 257 T CA -0.265 61.852 62.100 0.029 0.000 1.077 257 T CB 0.707 69.556 68.868 -0.031 0.000 1.797 257 T HN 0.495 nan 8.240 nan 0.000 0.551 258 Y N 0.345 120.592 120.300 -0.088 0.000 2.457 258 Y HA 0.418 5.053 4.550 0.141 0.000 0.322 258 Y C -1.250 174.546 175.900 -0.173 0.000 1.218 258 Y CA -1.018 57.039 58.100 -0.071 0.000 1.116 258 Y CB 1.037 39.472 38.460 -0.042 0.000 1.335 258 Y HN 0.815 nan 8.280 nan 0.000 0.452 259 R N 3.845 123.970 120.500 -0.625 0.000 2.437 259 R HA 0.421 4.848 4.340 0.145 0.000 0.310 259 R C -0.981 175.116 176.300 -0.338 0.000 0.955 259 R CA -0.632 55.229 56.100 -0.398 0.000 0.851 259 R CB 1.032 31.215 30.300 -0.194 0.000 1.161 259 R HN 0.632 nan 8.270 nan 0.000 0.446 260 Y N 0.909 121.208 120.300 -0.002 0.000 2.220 260 Y HA 0.026 4.661 4.550 0.142 0.000 0.291 260 Y C 0.647 176.540 175.900 -0.012 0.000 1.129 260 Y CA 0.594 58.723 58.100 0.049 0.000 1.161 260 Y CB -0.601 37.923 38.460 0.106 0.000 0.997 260 Y HN 0.640 nan 8.280 nan 0.000 0.522 261 H N -0.863 118.264 119.070 0.095 0.000 2.546 261 H HA 0.406 5.048 4.556 0.143 0.000 0.365 261 H C 0.977 176.311 175.328 0.009 0.000 1.220 261 H CA 0.022 56.092 56.048 0.036 0.000 1.386 261 H CB 0.293 30.063 29.762 0.013 0.000 1.510 261 H HN 0.236 nan 8.280 nan 0.000 0.591 262 G N -0.503 108.368 108.800 0.117 0.000 2.647 262 G HA2 -0.125 3.922 3.960 0.145 0.000 0.271 262 G HA3 -0.125 3.922 3.960 0.145 0.000 0.271 262 G C 0.772 175.776 174.900 0.174 0.000 1.300 262 G CA 0.180 45.367 45.100 0.145 0.000 0.997 262 G HN 0.843 nan 8.290 nan 0.000 0.533 263 H N -0.085 119.057 119.070 0.120 0.000 2.472 263 H HA -0.105 4.546 4.556 0.158 0.000 0.295 263 H C 2.162 177.517 175.328 0.046 0.000 1.051 263 H CA 2.313 58.411 56.048 0.084 0.000 1.138 263 H CB -0.436 29.355 29.762 0.049 0.000 1.404 263 H HN 0.578 nan 8.280 nan 0.000 0.603 264 S N -0.995 114.638 115.700 -0.112 0.000 2.745 264 S HA 0.174 4.732 4.470 0.145 0.000 0.292 264 S C 1.229 175.709 174.600 -0.201 0.000 1.127 264 S CA -0.579 57.414 58.200 -0.345 0.000 1.007 264 S CB 0.964 63.901 63.200 -0.438 0.000 1.165 264 S HN 0.392 nan 8.310 nan 0.000 0.544 265 M N 1.499 120.881 119.600 -0.362 0.000 2.686 265 M HA 0.018 4.585 4.480 0.145 0.000 0.246 265 M C 1.221 177.437 176.300 -0.139 0.000 1.096 265 M CA 0.540 55.629 55.300 -0.352 0.000 1.076 265 M CB -1.351 30.675 32.600 -0.957 0.000 1.504 265 M HN 0.825 nan 8.290 nan 0.000 0.524 266 S N -1.891 113.780 115.700 -0.049 0.000 2.557 266 S HA 0.108 4.665 4.470 0.145 0.000 0.223 266 S C 0.186 174.821 174.600 0.059 0.000 0.969 266 S CA -0.560 57.669 58.200 0.048 0.000 0.927 266 S CB 0.063 63.316 63.200 0.089 0.000 0.806 266 S HN 0.288 nan 8.310 nan 0.000 0.489 267 D N 2.797 123.231 120.400 0.057 0.000 2.373 267 D HA 0.365 5.092 4.640 0.145 0.000 0.227 267 D C -1.549 174.773 176.300 0.037 0.000 1.091 267 D CA -2.331 51.718 54.000 0.082 0.000 0.840 267 D CB 1.616 42.511 40.800 0.159 0.000 1.060 267 D HN -0.069 nan 8.370 nan 0.000 0.502 268 P HA 0.023 nan 4.420 nan 0.000 0.223 268 P C 0.934 178.181 177.300 -0.087 0.000 1.144 268 P CA 1.218 64.299 63.100 -0.032 0.000 0.783 268 P CB 0.220 31.898 31.700 -0.038 0.000 0.771 269 G N -0.668 108.062 108.800 -0.116 0.000 2.205 269 G HA2 -0.271 3.776 3.960 0.145 0.000 0.261 269 G HA3 -0.271 3.776 3.960 0.145 0.000 0.261 269 G C 0.591 175.150 174.900 -0.568 0.000 0.980 269 G CA 0.297 45.248 45.100 -0.249 0.000 0.632 269 G HN 0.492 nan 8.290 nan 0.000 0.533 270 V N -3.123 116.537 119.914 -0.423 0.000 3.070 270 V HA 0.819 5.026 4.120 0.145 0.000 0.345 270 V C 1.692 177.593 176.094 -0.323 0.000 1.403 270 V CA 0.853 62.927 62.300 -0.377 0.000 1.155 270 V CB -0.016 31.688 31.823 -0.198 0.000 1.140 270 V HN 1.084 nan 8.190 nan 0.000 0.505 271 A N 0.949 123.547 122.820 -0.370 0.000 1.943 271 A HA 0.139 4.546 4.320 0.145 0.000 0.213 271 A C 1.779 179.307 177.584 -0.094 0.000 1.181 271 A CA 1.446 53.395 52.037 -0.146 0.000 0.653 271 A CB -0.405 18.584 19.000 -0.018 0.000 0.833 271 A HN 0.898 nan 8.150 nan 0.000 0.451 272 Y N 0.086 120.351 120.300 -0.059 0.000 2.468 272 Y HA 0.502 5.086 4.550 0.057 0.000 0.268 272 Y C 0.345 176.214 175.900 -0.051 0.000 1.177 272 Y CA -0.413 57.660 58.100 -0.046 0.000 1.265 272 Y CB -0.183 38.237 38.460 -0.068 0.000 1.103 272 Y HN 0.353 nan 8.280 nan 0.000 0.522 273 R N -1.193 119.198 120.500 -0.181 0.000 2.633 273 R HA 0.346 4.773 4.340 0.145 0.000 0.255 273 R C -1.190 175.059 176.300 -0.086 0.000 1.106 273 R CA -0.586 55.474 56.100 -0.067 0.000 0.959 273 R CB 0.281 30.508 30.300 -0.122 0.000 1.259 273 R HN 0.085 nan 8.270 nan 0.000 0.453 274 T N 0.688 115.241 114.554 -0.002 0.000 2.900 274 T HA 0.151 4.588 4.350 0.145 0.000 0.307 274 T C 0.989 175.678 174.700 -0.019 0.000 1.065 274 T CA -0.714 61.377 62.100 -0.016 0.000 1.105 274 T CB 1.045 69.918 68.868 0.009 0.000 0.979 274 T HN 0.594 nan 8.240 nan 0.000 0.544 275 R N 0.774 121.251 120.500 -0.037 0.000 2.237 275 R HA -0.020 4.408 4.340 0.145 0.000 0.219 275 R C 1.951 178.245 176.300 -0.011 0.000 1.080 275 R CA 1.145 57.223 56.100 -0.036 0.000 0.995 275 R CB -0.316 29.954 30.300 -0.050 0.000 0.875 275 R HN 0.880 nan 8.270 nan 0.000 0.462 276 E N -0.308 119.890 120.200 -0.003 0.000 2.481 276 E HA -0.013 4.424 4.350 0.145 0.000 0.198 276 E C 1.314 177.920 176.600 0.010 0.000 1.027 276 E CA 0.141 56.540 56.400 -0.002 0.000 0.900 276 E CB 0.055 29.750 29.700 -0.009 0.000 0.993 276 E HN 0.388 nan 8.360 nan 0.000 0.482 277 E N 1.734 121.955 120.200 0.035 0.000 2.016 277 E HA -0.154 4.283 4.350 0.145 0.000 0.190 277 E C 1.871 178.507 176.600 0.061 0.000 0.985 277 E CA 1.401 57.831 56.400 0.050 0.000 0.802 277 E CB -0.167 29.599 29.700 0.111 0.000 0.762 277 E HN 0.350 nan 8.360 nan 0.000 0.448 278 I N 1.093 121.756 120.570 0.156 0.000 2.143 278 I HA -0.346 3.911 4.170 0.145 0.000 0.245 278 I C 2.826 178.999 176.117 0.094 0.000 1.068 278 I CA 1.554 63.008 61.300 0.256 0.000 1.326 278 I CB -0.555 37.570 38.000 0.208 0.000 1.028 278 I HN 0.266 nan 8.210 nan 0.000 0.412 279 Q N 1.055 120.861 119.800 0.010 0.000 2.050 279 Q HA -0.230 4.197 4.340 0.145 0.000 0.202 279 Q C 2.085 178.059 176.000 -0.043 0.000 0.980 279 Q CA 1.733 57.509 55.803 -0.045 0.000 0.840 279 Q CB -0.308 28.405 28.738 -0.042 0.000 0.898 279 Q HN 0.391 nan 8.270 nan 0.000 0.424 280 E N -0.682 119.501 120.200 -0.029 0.000 2.033 280 E HA -0.170 4.267 4.350 0.145 0.000 0.199 280 E C 1.931 178.503 176.600 -0.048 0.000 1.011 280 E CA 1.851 58.228 56.400 -0.038 0.000 0.815 280 E CB -0.131 29.547 29.700 -0.037 0.000 0.755 280 E HN 0.280 nan 8.360 nan 0.000 0.451 281 V N 1.487 121.356 119.914 -0.075 0.000 2.282 281 V HA -0.283 3.924 4.120 0.145 0.000 0.249 281 V C 2.726 178.859 176.094 0.064 0.000 1.057 281 V CA 2.221 64.481 62.300 -0.067 0.000 1.032 281 V CB -0.701 30.959 31.823 -0.270 0.000 0.645 281 V HN 0.266 nan 8.190 nan 0.000 0.447 282 R N 0.455 120.970 120.500 0.025 0.000 2.105 282 R HA -0.180 4.247 4.340 0.145 0.000 0.239 282 R C 2.606 178.871 176.300 -0.057 0.000 1.135 282 R CA 1.959 57.986 56.100 -0.123 0.000 0.967 282 R CB -0.270 29.739 30.300 -0.485 0.000 0.861 282 R HN 0.756 nan 8.270 nan 0.000 0.442 283 S N 0.926 116.596 115.700 -0.050 0.000 2.345 283 S HA -0.170 4.388 4.470 0.145 0.000 0.219 283 S C 1.846 176.440 174.600 -0.011 0.000 1.031 283 S CA 1.348 59.528 58.200 -0.034 0.000 0.984 283 S CB -0.235 62.945 63.200 -0.034 0.000 0.874 283 S HN 0.516 nan 8.310 nan 0.000 0.451 284 K N 1.285 121.679 120.400 -0.009 0.000 2.379 284 K HA 0.210 4.617 4.320 0.145 0.000 0.194 284 K C 0.771 177.374 176.600 0.005 0.000 1.031 284 K CA 0.767 57.051 56.287 -0.005 0.000 1.037 284 K CB 0.185 32.677 32.500 -0.013 0.000 0.824 284 K HN 0.457 nan 8.250 nan 0.000 0.516 285 S N -0.010 115.702 115.700 0.020 0.000 3.041 285 S HA 0.077 4.634 4.470 0.145 0.000 0.250 285 S C -0.831 173.812 174.600 0.072 0.000 0.898 285 S CA -0.816 57.402 58.200 0.029 0.000 1.100 285 S CB -0.294 62.910 63.200 0.006 0.000 1.149 285 S HN 0.304 nan 8.310 nan 0.000 0.540 286 D N 3.430 123.893 120.400 0.104 0.000 2.525 286 D HA 0.132 4.859 4.640 0.145 0.000 0.235 286 D C -0.836 175.517 176.300 0.089 0.000 1.137 286 D CA -0.969 53.130 54.000 0.165 0.000 0.868 286 D CB 1.076 41.958 40.800 0.136 0.000 1.180 286 D HN 0.098 nan 8.370 nan 0.000 0.465 287 P HA -0.104 nan 4.420 nan 0.000 0.216 287 P C 1.523 178.825 177.300 0.003 0.000 1.153 287 P CA 1.028 64.135 63.100 0.012 0.000 0.844 287 P CB 0.129 31.814 31.700 -0.026 0.000 0.787 288 I N -1.070 119.500 120.570 -0.000 0.000 2.315 288 I HA -0.142 4.115 4.170 0.145 0.000 0.248 288 I C 2.610 178.755 176.117 0.048 0.000 1.117 288 I CA 1.139 62.421 61.300 -0.031 0.000 1.404 288 I CB -0.527 37.407 38.000 -0.109 0.000 1.071 288 I HN -0.100 nan 8.210 nan 0.000 0.419 289 M N 0.525 120.155 119.600 0.050 0.000 2.476 289 M HA -0.094 4.473 4.480 0.145 0.000 0.262 289 M C 2.017 178.345 176.300 0.047 0.000 1.079 289 M CA 1.513 56.849 55.300 0.060 0.000 1.104 289 M CB -0.140 32.486 32.600 0.044 0.000 1.409 289 M HN 0.257 nan 8.290 nan 0.000 0.467 290 L N -0.898 120.344 121.223 0.031 0.000 2.162 290 L HA -0.146 4.281 4.340 0.145 0.000 0.205 290 L C 2.215 179.078 176.870 -0.012 0.000 1.086 290 L CA 0.213 55.057 54.840 0.005 0.000 0.778 290 L CB -0.692 41.361 42.059 -0.010 0.000 0.928 290 L HN 0.215 nan 8.230 nan 0.000 0.446 291 L N 0.361 121.591 121.223 0.012 0.000 2.046 291 L HA -0.209 4.218 4.340 0.145 0.000 0.208 291 L C 2.526 179.415 176.870 0.032 0.000 1.077 291 L CA 1.801 56.649 54.840 0.013 0.000 0.747 291 L CB -0.582 41.537 42.059 0.099 0.000 0.896 291 L HN 0.119 nan 8.230 nan 0.000 0.432 292 K N -0.700 119.761 120.400 0.103 0.000 2.020 292 K HA -0.269 4.138 4.320 0.145 0.000 0.212 292 K C 2.038 178.650 176.600 0.021 0.000 1.050 292 K CA 1.965 58.292 56.287 0.067 0.000 0.929 292 K CB -0.415 32.162 32.500 0.128 0.000 0.714 292 K HN 0.508 nan 8.250 nan 0.000 0.443 293 D N 0.183 120.597 120.400 0.024 0.000 2.178 293 D HA -0.158 4.569 4.640 0.145 0.000 0.201 293 D C 1.803 178.124 176.300 0.034 0.000 0.980 293 D CA 1.012 55.027 54.000 0.025 0.000 0.842 293 D CB 0.253 41.069 40.800 0.026 0.000 0.948 293 D HN 0.208 nan 8.370 nan 0.000 0.472 294 R N -0.417 120.079 120.500 -0.006 0.000 2.057 294 R HA 0.006 4.433 4.340 0.145 0.000 0.229 294 R C 2.716 179.072 176.300 0.094 0.000 1.136 294 R CA 0.929 57.026 56.100 -0.005 0.000 0.952 294 R CB -0.191 29.882 30.300 -0.379 0.000 0.848 294 R HN 0.254 nan 8.270 nan 0.000 0.430 295 M N 0.271 119.877 119.600 0.009 0.000 2.080 295 M HA -0.177 4.391 4.480 0.145 0.000 0.260 295 M C 2.391 178.709 176.300 0.030 0.000 1.068 295 M CA 1.572 56.887 55.300 0.025 0.000 1.109 295 M CB -0.439 32.126 32.600 -0.058 0.000 1.342 295 M HN 0.022 nan 8.290 nan 0.000 0.405 296 V N 0.987 120.908 119.914 0.012 0.000 2.358 296 V HA -0.244 3.964 4.120 0.145 0.000 0.246 296 V C 2.062 178.191 176.094 0.058 0.000 1.047 296 V CA 1.714 64.025 62.300 0.018 0.000 1.035 296 V CB -0.760 31.067 31.823 0.007 0.000 0.658 296 V HN 0.468 nan 8.190 nan 0.000 0.452 297 N N 0.565 119.312 118.700 0.077 0.000 2.270 297 N HA -0.076 4.751 4.740 0.145 0.000 0.181 297 N C 1.764 177.334 175.510 0.099 0.000 1.016 297 N CA 1.577 54.678 53.050 0.086 0.000 0.870 297 N CB -0.162 38.378 38.487 0.089 0.000 0.979 297 N HN 0.614 nan 8.380 nan 0.000 0.431 298 S N 0.128 115.912 115.700 0.141 0.000 2.614 298 S HA 0.121 4.678 4.470 0.145 0.000 0.230 298 S C 0.517 175.172 174.600 0.092 0.000 0.952 298 S CA -0.323 57.937 58.200 0.100 0.000 0.949 298 S CB -0.205 63.054 63.200 0.098 0.000 0.786 298 S HN 0.223 nan 8.310 nan 0.000 0.478 299 N N 0.336 119.099 118.700 0.106 0.000 2.776 299 N HA -0.153 4.674 4.740 0.145 0.000 0.250 299 N C 0.265 175.876 175.510 0.167 0.000 1.112 299 N CA 0.925 54.064 53.050 0.149 0.000 0.733 299 N CB -2.158 36.408 38.487 0.131 0.000 1.097 299 N HN 0.606 nan 8.380 nan 0.000 0.558 300 L N -1.925 119.346 121.223 0.078 0.000 2.395 300 L HA 0.322 4.749 4.340 0.145 0.000 0.218 300 L C 1.016 177.740 176.870 -0.242 0.000 1.130 300 L CA 1.124 55.960 54.840 -0.005 0.000 0.826 300 L CB -0.285 41.800 42.059 0.042 0.000 0.941 300 L HN 0.453 nan 8.230 nan 0.000 0.451 301 A N -1.046 121.602 122.820 -0.287 0.000 2.599 301 A HA 0.491 4.898 4.320 0.145 0.000 0.294 301 A C -0.549 176.878 177.584 -0.262 0.000 1.055 301 A CA -0.436 51.291 52.037 -0.517 0.000 0.683 301 A CB 1.030 19.802 19.000 -0.379 0.000 1.278 301 A HN 0.012 nan 8.150 nan 0.000 0.412 302 S N 0.352 115.919 115.700 -0.222 0.000 2.578 302 S HA 0.455 5.012 4.470 0.145 0.000 0.283 302 S C 0.998 175.562 174.600 -0.061 0.000 1.195 302 S CA 0.094 58.287 58.200 -0.011 0.000 1.050 302 S CB 1.435 64.719 63.200 0.140 0.000 1.012 302 S HN 1.973 nan 8.310 nan 0.000 0.511 303 V N 1.535 121.434 119.914 -0.025 0.000 2.764 303 V HA -0.188 4.019 4.120 0.145 0.000 0.261 303 V C 1.983 178.058 176.094 -0.032 0.000 1.108 303 V CA 2.409 64.690 62.300 -0.032 0.000 1.129 303 V CB -1.042 30.779 31.823 -0.004 0.000 0.701 303 V HN 0.950 nan 8.190 nan 0.000 0.495 304 E N 0.022 120.213 120.200 -0.015 0.000 2.076 304 E HA -0.099 4.338 4.350 0.145 0.000 0.190 304 E C 2.249 178.829 176.600 -0.032 0.000 0.979 304 E CA 1.381 57.777 56.400 -0.008 0.000 0.807 304 E CB -0.195 29.517 29.700 0.020 0.000 0.761 304 E HN 0.738 nan 8.360 nan 0.000 0.454 305 E N 0.218 120.377 120.200 -0.068 0.000 2.107 305 E HA -0.083 4.354 4.350 0.145 0.000 0.191 305 E C 1.971 178.490 176.600 -0.134 0.000 0.982 305 E CA 0.655 56.995 56.400 -0.099 0.000 0.809 305 E CB -0.047 29.556 29.700 -0.162 0.000 0.756 305 E HN 0.276 nan 8.360 nan 0.000 0.459 306 L N 0.659 121.759 121.223 -0.204 0.000 2.291 306 L HA -0.067 4.360 4.340 0.145 0.000 0.214 306 L C 2.240 179.071 176.870 -0.065 0.000 1.120 306 L CA 0.524 55.177 54.840 -0.312 0.000 0.799 306 L CB -0.214 41.495 42.059 -0.584 0.000 0.925 306 L HN -0.056 nan 8.230 nan 0.000 0.446 307 K N 0.566 120.947 120.400 -0.032 0.000 2.103 307 K HA -0.130 4.277 4.320 0.145 0.000 0.204 307 K C 1.971 178.587 176.600 0.027 0.000 1.052 307 K CA 0.978 57.276 56.287 0.018 0.000 0.945 307 K CB -0.059 32.446 32.500 0.008 0.000 0.722 307 K HN 0.054 nan 8.250 nan 0.000 0.443 308 E N 0.110 120.316 120.200 0.009 0.000 2.150 308 E HA -0.025 4.412 4.350 0.145 0.000 0.193 308 E C 1.676 178.296 176.600 0.032 0.000 0.985 308 E CA 0.927 57.336 56.400 0.015 0.000 0.814 308 E CB 0.006 29.707 29.700 0.002 0.000 0.752 308 E HN 0.260 nan 8.360 nan 0.000 0.466 309 I N 0.381 120.980 120.570 0.049 0.000 2.333 309 I HA -0.180 4.077 4.170 0.145 0.000 0.246 309 I C 1.675 177.865 176.117 0.121 0.000 1.106 309 I CA 0.678 62.036 61.300 0.098 0.000 1.411 309 I CB -0.312 37.780 38.000 0.152 0.000 1.082 309 I HN 0.032 nan 8.210 nan 0.000 0.420 310 D N 1.197 121.687 120.400 0.150 0.000 2.157 310 D HA -0.186 4.541 4.640 0.145 0.000 0.191 310 D C 2.362 178.695 176.300 0.054 0.000 1.004 310 D CA 1.414 55.474 54.000 0.101 0.000 0.854 310 D CB -0.347 40.508 40.800 0.091 0.000 0.936 310 D HN 0.126 nan 8.370 nan 0.000 0.446 311 V N 1.036 120.979 119.914 0.047 0.000 2.233 311 V HA -0.264 3.943 4.120 0.145 0.000 0.247 311 V C 2.337 178.447 176.094 0.026 0.000 1.050 311 V CA 2.000 64.318 62.300 0.031 0.000 1.010 311 V CB -0.460 31.378 31.823 0.025 0.000 0.637 311 V HN 0.202 nan 8.190 nan 0.000 0.444 312 E N -0.577 119.641 120.200 0.031 0.000 2.110 312 E HA -0.175 4.262 4.350 0.145 0.000 0.193 312 E C 2.170 178.784 176.600 0.023 0.000 0.988 312 E CA 1.329 57.745 56.400 0.027 0.000 0.804 312 E CB -0.216 29.503 29.700 0.031 0.000 0.745 312 E HN 0.422 nan 8.360 nan 0.000 0.458 313 V N 0.806 120.735 119.914 0.024 0.000 2.270 313 V HA -0.259 3.948 4.120 0.145 0.000 0.245 313 V C 2.307 178.395 176.094 -0.009 0.000 1.043 313 V CA 1.746 64.047 62.300 0.002 0.000 1.014 313 V CB -0.361 31.457 31.823 -0.009 0.000 0.645 313 V HN 0.124 nan 8.190 nan 0.000 0.447 314 R N 0.414 120.913 120.500 -0.001 0.000 2.140 314 R HA -0.247 4.180 4.340 0.145 0.000 0.250 314 R C 2.184 178.484 176.300 0.001 0.000 1.150 314 R CA 2.084 58.183 56.100 -0.002 0.000 0.966 314 R CB -0.543 29.762 30.300 0.007 0.000 0.869 314 R HN 0.474 nan 8.270 nan 0.000 0.445 315 K N -0.177 120.227 120.400 0.006 0.000 2.001 315 K HA -0.099 4.308 4.320 0.145 0.000 0.208 315 K C 1.853 178.457 176.600 0.007 0.000 1.048 315 K CA 1.683 57.975 56.287 0.009 0.000 0.932 315 K CB -0.010 32.498 32.500 0.012 0.000 0.715 315 K HN 0.168 nan 8.250 nan 0.000 0.437 316 E N 0.698 120.900 120.200 0.004 0.000 2.130 316 E HA -0.221 4.216 4.350 0.145 0.000 0.196 316 E C 1.953 178.551 176.600 -0.003 0.000 0.998 316 E CA 1.030 57.432 56.400 0.003 0.000 0.806 316 E CB -0.295 29.411 29.700 0.009 0.000 0.738 316 E HN 0.287 nan 8.360 nan 0.000 0.459 317 I N 1.628 122.189 120.570 -0.015 0.000 2.163 317 I HA -0.190 4.068 4.170 0.145 0.000 0.240 317 I C 2.470 178.589 176.117 0.004 0.000 1.081 317 I CA 0.999 62.288 61.300 -0.019 0.000 1.353 317 I CB -1.398 36.579 38.000 -0.039 0.000 1.054 317 I HN 0.036 nan 8.210 nan 0.000 0.407 318 E N 1.577 121.782 120.200 0.008 0.000 2.049 318 E HA -0.237 4.200 4.350 0.145 0.000 0.198 318 E C 1.756 178.376 176.600 0.034 0.000 1.007 318 E CA 1.877 58.288 56.400 0.018 0.000 0.809 318 E CB -0.350 29.359 29.700 0.016 0.000 0.749 318 E HN 0.464 nan 8.360 nan 0.000 0.450 319 D N -0.042 120.379 120.400 0.035 0.000 2.144 319 D HA -0.135 4.592 4.640 0.145 0.000 0.199 319 D C 1.798 178.155 176.300 0.094 0.000 0.984 319 D CA 1.509 55.543 54.000 0.056 0.000 0.834 319 D CB -0.447 40.374 40.800 0.034 0.000 0.955 319 D HN 0.317 nan 8.370 nan 0.000 0.465 320 A N 1.481 124.342 122.820 0.068 0.000 1.902 320 A HA -0.025 4.382 4.320 0.145 0.000 0.217 320 A C 2.400 180.078 177.584 0.157 0.000 1.181 320 A CA 2.160 54.260 52.037 0.104 0.000 0.623 320 A CB -0.745 18.281 19.000 0.043 0.000 0.818 320 A HN 0.239 nan 8.150 nan 0.000 0.443 321 A N 0.211 123.082 122.820 0.085 0.000 1.892 321 A HA -0.259 4.149 4.320 0.145 0.000 0.218 321 A C 2.186 179.815 177.584 0.074 0.000 1.188 321 A CA 2.309 54.384 52.037 0.063 0.000 0.631 321 A CB -0.657 18.363 19.000 0.032 0.000 0.822 321 A HN 0.752 nan 8.150 nan 0.000 0.447 322 Q N -1.558 118.293 119.800 0.086 0.000 2.311 322 Q HA 0.004 4.431 4.340 0.145 0.000 0.203 322 Q C 1.626 177.682 176.000 0.094 0.000 0.954 322 Q CA 1.631 57.475 55.803 0.068 0.000 0.885 322 Q CB -0.670 28.100 28.738 0.053 0.000 0.963 322 Q HN 0.644 nan 8.270 nan 0.000 0.471 323 F N 0.311 120.262 119.950 0.002 0.000 2.367 323 F HA 0.291 4.905 4.527 0.145 0.000 0.298 323 F C 1.717 177.519 175.800 0.003 0.000 1.094 323 F CA 0.966 58.968 58.000 0.004 0.000 1.409 323 F CB -0.043 38.962 39.000 0.008 0.000 1.064 323 F HN 0.170 nan 8.300 nan 0.000 0.528 324 A N -0.433 122.358 122.820 -0.049 0.000 2.267 324 A HA 0.107 4.515 4.320 0.145 0.000 0.213 324 A C 1.839 179.331 177.584 -0.153 0.000 1.192 324 A CA 0.904 52.834 52.037 -0.179 0.000 0.851 324 A CB -1.053 17.996 19.000 0.081 0.000 0.881 324 A HN 0.415 nan 8.150 nan 0.000 0.494 325 T N -2.357 112.135 114.554 -0.103 0.000 3.054 325 T HA 0.323 4.760 4.350 0.145 0.000 0.259 325 T C 1.487 176.121 174.700 -0.109 0.000 1.092 325 T CA 0.858 62.909 62.100 -0.083 0.000 1.121 325 T CB 0.097 68.940 68.868 -0.041 0.000 0.912 325 T HN 0.430 nan 8.240 nan 0.000 0.489 326 A N 0.935 123.667 122.820 -0.148 0.000 2.423 326 A HA 0.379 4.786 4.320 0.145 0.000 0.246 326 A C 0.288 177.753 177.584 -0.198 0.000 1.278 326 A CA -0.383 51.573 52.037 -0.135 0.000 0.903 326 A CB -0.140 18.806 19.000 -0.090 0.000 0.997 326 A HN 0.321 nan 8.150 nan 0.000 0.510 327 D N 1.573 121.797 120.400 -0.294 0.000 2.256 327 D HA 0.378 5.105 4.640 0.145 0.000 0.250 327 D C -2.493 173.697 176.300 -0.183 0.000 1.093 327 D CA -1.768 52.033 54.000 -0.332 0.000 0.882 327 D CB 1.374 41.845 40.800 -0.548 0.000 1.185 327 D HN 0.074 nan 8.370 nan 0.000 0.437 328 P HA 0.030 nan 4.420 nan 0.000 0.268 328 P C -0.176 177.079 177.300 -0.074 0.000 1.204 328 P CA 0.004 63.054 63.100 -0.083 0.000 0.768 328 P CB 0.642 32.306 31.700 -0.059 0.000 0.842 329 E N 3.646 123.808 120.200 -0.063 0.000 2.442 329 E HA 0.035 4.472 4.350 0.145 0.000 0.260 329 E C -1.881 174.689 176.600 -0.050 0.000 1.148 329 E CA -1.189 55.179 56.400 -0.054 0.000 0.976 329 E CB -0.427 29.244 29.700 -0.050 0.000 0.967 329 E HN 0.389 nan 8.360 nan 0.000 0.454 330 P HA 0.032 nan 4.420 nan 0.000 0.266 330 P C -2.400 174.853 177.300 -0.078 0.000 1.195 330 P CA -0.856 62.206 63.100 -0.063 0.000 0.768 330 P CB -0.294 31.363 31.700 -0.071 0.000 0.838 331 P HA -0.056 nan 4.420 nan 0.000 0.265 331 P C 0.714 177.944 177.300 -0.117 0.000 1.187 331 P CA -0.132 62.916 63.100 -0.087 0.000 0.766 331 P CB 0.600 32.244 31.700 -0.094 0.000 0.820 332 L N 3.647 124.828 121.223 -0.070 0.000 2.201 332 L HA -0.154 4.273 4.340 0.145 0.000 0.212 332 L C 1.991 178.827 176.870 -0.056 0.000 1.105 332 L CA 1.720 56.524 54.840 -0.060 0.000 0.775 332 L CB -1.103 40.974 42.059 0.030 0.000 0.913 332 L HN 0.336 nan 8.230 nan 0.000 0.440 333 E N -0.359 119.818 120.200 -0.039 0.000 2.204 333 E HA -0.207 4.230 4.350 0.145 0.000 0.195 333 E C 1.112 177.563 176.600 -0.247 0.000 0.990 333 E CA 1.272 57.670 56.400 -0.002 0.000 0.821 333 E CB -0.221 29.474 29.700 -0.009 0.000 0.750 333 E HN 0.608 nan 8.360 nan 0.000 0.477 334 E N 0.583 120.499 120.200 -0.474 0.000 2.311 334 E HA 0.083 4.520 4.350 0.145 0.000 0.198 334 E C 1.181 177.470 176.600 -0.518 0.000 1.115 334 E CA -0.245 55.629 56.400 -0.877 0.000 1.140 334 E CB 0.146 29.315 29.700 -0.885 0.000 1.204 334 E HN 0.263 nan 8.360 nan 0.000 0.446 335 L N -0.571 120.366 121.223 -0.478 0.000 2.131 335 L HA 0.059 4.486 4.340 0.145 0.000 0.206 335 L C 1.940 178.598 176.870 -0.353 0.000 1.087 335 L CA 1.205 55.758 54.840 -0.478 0.000 0.767 335 L CB 0.034 41.620 42.059 -0.787 0.000 0.917 335 L HN 0.249 nan 8.230 nan 0.000 0.441 336 G N -1.348 107.281 108.800 -0.286 0.000 2.813 336 G HA2 -0.111 3.937 3.960 0.145 0.000 0.209 336 G HA3 -0.111 3.937 3.960 0.145 0.000 0.209 336 G C 0.072 174.966 174.900 -0.010 0.000 1.150 336 G CA -0.331 44.690 45.100 -0.132 0.000 0.785 336 G HN 0.215 nan 8.290 nan 0.000 0.535 337 Y N 1.065 121.201 120.300 -0.273 0.000 2.610 337 Y HA 0.158 4.795 4.550 0.145 0.000 0.332 337 Y C 1.129 176.820 175.900 -0.349 0.000 1.201 337 Y CA -0.531 57.313 58.100 -0.426 0.000 1.465 337 Y CB 0.049 38.142 38.460 -0.613 0.000 1.283 337 Y HN 0.400 nan 8.280 nan 0.000 0.563 338 H N 1.504 120.608 119.070 0.057 0.000 2.933 338 H HA -0.171 4.472 4.556 0.145 0.000 0.301 338 H C 0.779 176.107 175.328 -0.000 0.000 1.280 338 H CA 0.760 56.828 56.048 0.033 0.000 1.155 338 H CB -1.710 28.078 29.762 0.043 0.000 1.379 338 H HN 0.723 nan 8.280 nan 0.000 0.419 339 I N -1.286 119.297 120.570 0.022 0.000 2.400 339 I HA -0.086 4.171 4.170 0.145 0.000 0.248 339 I C 0.517 176.600 176.117 -0.057 0.000 1.109 339 I CA 1.141 62.377 61.300 -0.106 0.000 1.425 339 I CB 0.061 37.884 38.000 -0.295 0.000 1.094 339 I HN -0.017 nan 8.210 nan 0.000 0.425 340 Y N -0.002 120.393 120.300 0.159 0.000 2.524 340 Y HA 0.445 5.082 4.550 0.145 0.000 0.344 340 Y C 0.472 176.422 175.900 0.084 0.000 1.012 340 Y CA -1.756 56.399 58.100 0.092 0.000 1.068 340 Y CB 1.340 39.831 38.460 0.052 0.000 1.249 340 Y HN -0.233 nan 8.280 nan 0.000 0.468 341 S N 0.433 116.265 115.700 0.220 0.000 2.645 341 S HA 0.306 4.863 4.470 0.145 0.000 0.266 341 S C 0.253 174.914 174.600 0.102 0.000 1.258 341 S CA 0.110 58.388 58.200 0.129 0.000 0.990 341 S CB 0.071 63.316 63.200 0.075 0.000 0.967 341 S HN 0.823 nan 8.310 nan 0.000 0.556 342 S N 1.052 116.794 115.700 0.069 0.000 3.405 342 S HA -0.173 4.385 4.470 0.145 0.000 0.378 342 S C -0.563 174.060 174.600 0.038 0.000 1.012 342 S CA 1.206 59.431 58.200 0.042 0.000 1.144 342 S CB -1.650 61.561 63.200 0.019 0.000 0.903 342 S HN 0.729 nan 8.310 nan 0.000 0.470 343 D N 1.273 121.716 120.400 0.072 0.000 2.340 343 D HA 0.577 5.305 4.640 0.145 0.000 0.240 343 D C -1.935 174.411 176.300 0.076 0.000 1.001 343 D CA -1.513 52.525 54.000 0.062 0.000 0.888 343 D CB 0.791 41.653 40.800 0.104 0.000 1.310 343 D HN 0.016 nan 8.370 nan 0.000 0.474 344 P HA 0.165 nan 4.420 nan 0.000 0.270 344 P C -2.557 174.832 177.300 0.148 0.000 1.221 344 P CA -0.817 62.325 63.100 0.069 0.000 0.788 344 P CB -0.655 31.073 31.700 0.047 0.000 0.904 345 P HA 0.253 nan 4.420 nan 0.000 0.274 345 P C -0.629 176.840 177.300 0.282 0.000 1.231 345 P CA 0.214 63.390 63.100 0.127 0.000 0.790 345 P CB 0.221 31.925 31.700 0.007 0.000 0.951 346 F N -1.692 118.251 119.950 -0.011 0.000 3.049 346 F HA 0.662 5.276 4.527 0.145 0.000 0.329 346 F C -1.119 174.691 175.800 0.018 0.000 1.208 346 F CA -1.250 56.757 58.000 0.011 0.000 0.956 346 F CB 0.955 39.975 39.000 0.034 0.000 1.469 346 F HN 0.140 nan 8.300 nan 0.000 0.516 347 E N 0.892 121.094 120.200 0.003 0.000 2.210 347 E HA 0.635 5.072 4.350 0.145 0.000 0.266 347 E C -1.664 174.907 176.600 -0.047 0.000 0.883 347 E CA -1.059 55.291 56.400 -0.083 0.000 0.761 347 E CB 2.841 32.549 29.700 0.013 0.000 1.156 347 E HN 0.508 nan 8.360 nan 0.000 0.412 348 V N 2.559 122.422 119.914 -0.084 0.000 2.555 348 V HA 0.429 4.636 4.120 0.145 0.000 0.302 348 V C -0.026 176.121 176.094 0.088 0.000 1.038 348 V CA -1.018 61.284 62.300 0.003 0.000 0.887 348 V CB 1.644 33.438 31.823 -0.047 0.000 0.991 348 V HN 0.619 nan 8.190 nan 0.000 0.434 349 R N 2.508 123.058 120.500 0.083 0.000 2.298 349 R HA 0.560 4.987 4.340 0.145 0.000 0.310 349 R C 0.568 176.950 176.300 0.136 0.000 1.068 349 R CA 0.144 56.286 56.100 0.069 0.000 0.957 349 R CB 0.843 31.159 30.300 0.026 0.000 1.003 349 R HN 0.963 nan 8.270 nan 0.000 0.454 350 G N 1.823 110.704 108.800 0.135 0.000 2.489 350 G HA2 0.251 4.298 3.960 0.145 0.000 0.271 350 G HA3 0.251 4.298 3.960 0.145 0.000 0.271 350 G C 0.819 175.796 174.900 0.129 0.000 1.427 350 G CA -0.077 45.150 45.100 0.212 0.000 1.057 350 G HN 0.804 nan 8.290 nan 0.000 0.532 351 A N -0.446 122.454 122.820 0.133 0.000 1.997 351 A HA -0.040 4.367 4.320 0.145 0.000 0.221 351 A C 1.242 178.882 177.584 0.093 0.000 1.172 351 A CA 2.400 54.496 52.037 0.098 0.000 0.645 351 A CB -0.817 18.239 19.000 0.093 0.000 0.813 351 A HN 0.983 nan 8.150 nan 0.000 0.454 352 N N -3.202 115.563 118.700 0.108 0.000 2.902 352 N HA 0.275 5.102 4.740 0.145 0.000 0.268 352 N C 0.136 175.681 175.510 0.058 0.000 1.450 352 N CA -0.155 52.973 53.050 0.131 0.000 0.819 352 N CB 0.113 38.764 38.487 0.273 0.000 1.540 352 N HN 0.189 nan 8.380 nan 0.000 0.545 353 Q N -1.126 118.614 119.800 -0.100 0.000 2.435 353 Q HA 0.035 4.463 4.340 0.145 0.000 0.207 353 Q C -0.061 175.687 176.000 -0.421 0.000 0.956 353 Q CA 0.693 56.275 55.803 -0.368 0.000 0.917 353 Q CB -0.061 28.290 28.738 -0.646 0.000 0.997 353 Q HN 0.698 nan 8.270 nan 0.000 0.497 354 W N 1.099 122.373 121.300 -0.043 0.000 3.077 354 W HA 0.330 5.077 4.660 0.145 0.000 0.266 354 W C 0.388 176.842 176.519 -0.108 0.000 1.300 354 W CA -0.386 56.922 57.345 -0.062 0.000 1.586 354 W CB 0.464 29.893 29.460 -0.051 0.000 1.103 354 W HN 0.013 nan 8.180 nan 0.000 0.652 355 I N 2.284 122.894 120.570 0.066 0.000 2.308 355 I HA 0.108 4.365 4.170 0.145 0.000 0.293 355 I C -0.142 175.816 176.117 -0.265 0.000 1.078 355 I CA 0.272 61.489 61.300 -0.137 0.000 1.292 355 I CB 0.236 38.166 38.000 -0.116 0.000 1.423 355 I HN -0.423 nan 8.210 nan 0.000 0.493 356 K N 6.019 126.217 120.400 -0.336 0.000 2.206 356 K HA 0.570 4.977 4.320 0.145 0.000 0.264 356 K C -1.164 175.175 176.600 -0.435 0.000 0.967 356 K CA -0.370 55.753 56.287 -0.274 0.000 0.844 356 K CB 1.597 34.016 32.500 -0.135 0.000 1.099 356 K HN 0.212 nan 8.250 nan 0.000 0.441 357 F N 1.995 121.919 119.950 -0.043 0.000 2.458 357 F HA 0.348 4.963 4.527 0.146 0.000 0.336 357 F C 0.493 176.236 175.800 -0.094 0.000 1.114 357 F CA -0.898 57.069 58.000 -0.056 0.000 0.987 357 F CB 1.466 40.428 39.000 -0.063 0.000 1.130 357 F HN 0.238 nan 8.300 nan 0.000 0.458 358 K N 1.759 122.247 120.400 0.146 0.000 2.368 358 K HA 0.281 4.688 4.320 0.145 0.000 0.282 358 K C -0.321 176.269 176.600 -0.018 0.000 1.035 358 K CA 0.063 56.366 56.287 0.027 0.000 0.973 358 K CB 0.692 33.236 32.500 0.072 0.000 0.957 358 K HN 0.631 nan 8.250 nan 0.000 0.474 359 S N 4.192 119.685 115.700 -0.344 0.000 2.530 359 S HA 0.408 4.965 4.470 0.145 0.000 0.322 359 S C -1.030 173.302 174.600 -0.447 0.000 1.085 359 S CA -0.801 57.116 58.200 -0.472 0.000 1.096 359 S CB 0.670 63.299 63.200 -0.951 0.000 0.988 359 S HN 0.453 nan 8.310 nan 0.000 0.466 360 V N 2.744 122.292 119.914 -0.610 0.000 2.680 360 V HA 0.742 4.950 4.120 0.145 0.000 0.309 360 V C 0.438 176.325 176.094 -0.346 0.000 1.052 360 V CA -0.719 61.313 62.300 -0.447 0.000 0.908 360 V CB 1.301 32.795 31.823 -0.547 0.000 1.001 360 V HN 0.723 nan 8.190 nan 0.000 0.431 361 S N 0.000 115.647 115.700 -0.089 0.000 2.498 361 S HA 0.000 4.557 4.470 0.145 0.000 0.327 361 S CA 0.000 58.227 58.200 0.045 0.000 1.107 361 S CB 0.000 63.255 63.200 0.093 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517