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 2b0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAILGAGC YRTHAAAGIT NFMRACEVAK EVGKPEIALT HSSITYGAEL DATA SEQUENCE LHLVPDVKEV IVSDPCFAEE PGLVVIDEFD PKEVMEAHLS GNPESIMPKI DATA SEQUENCE REVVKAKAKE LPKPPKACIH LVHPEDVGLK VTSDDREAVE GADIVITWLP DATA SEQUENCE KGNKQPDIIK KFADAIPEGA IVTHACTIPT TKFAKIFKDL GREDLNITSY DATA SEQUENCE HPGCVPEMKG QVYIAEGYAS EEAVNKLYEI GKIARGKAFK MPANLIGPVC DATA SEQUENCE DMCSAVTATV YAGLLAYRDA VTKILGAPAD FAQMMADEAL TQIHNLMKEK DATA SEQUENCE GIANMEEALD PAALLGTADS MCFGPLAEIL PTALKVLEKH KVVE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 K N 2.506 122.878 120.400 -0.046 0.000 2.292 2 K HA 0.799 5.117 4.320 -0.004 0.000 0.257 2 K C -1.986 174.579 176.600 -0.058 0.000 0.940 2 K CA -0.630 55.626 56.287 -0.051 0.000 0.811 2 K CB 1.534 34.009 32.500 -0.041 0.000 1.120 2 K HN 0.829 nan 8.250 nan 0.000 0.428 3 I N 3.042 123.570 120.570 -0.069 0.000 2.433 3 I HA 0.367 4.535 4.170 -0.004 0.000 0.292 3 I C -0.447 175.630 176.117 -0.066 0.000 1.001 3 I CA -0.963 60.290 61.300 -0.078 0.000 1.119 3 I CB 2.018 39.953 38.000 -0.109 0.000 1.289 3 I HN 0.674 nan 8.210 nan 0.000 0.438 4 A N 7.762 130.548 122.820 -0.058 0.000 2.276 4 A HA 0.784 5.102 4.320 -0.004 0.000 0.316 4 A C -0.604 176.961 177.584 -0.032 0.000 1.229 4 A CA -0.413 51.591 52.037 -0.054 0.000 0.851 4 A CB 0.512 19.468 19.000 -0.072 0.000 1.165 4 A HN 0.681 nan 8.150 nan 0.000 0.513 5 I N 3.229 123.793 120.570 -0.010 0.000 2.382 5 I HA 0.221 4.389 4.170 -0.004 0.000 0.286 5 I C -1.154 174.997 176.117 0.057 0.000 1.002 5 I CA -0.686 60.643 61.300 0.048 0.000 1.135 5 I CB 1.665 39.702 38.000 0.061 0.000 1.288 5 I HN 0.351 nan 8.210 nan 0.000 0.448 6 L N 6.187 127.464 121.223 0.091 0.000 2.283 6 L HA 0.703 5.041 4.340 -0.004 0.000 0.281 6 L C 0.352 177.336 176.870 0.190 0.000 1.033 6 L CA -0.459 54.432 54.840 0.085 0.000 0.848 6 L CB 0.461 42.526 42.059 0.010 0.000 1.226 6 L HN 0.800 nan 8.230 nan 0.000 0.429 7 G N 2.438 111.350 108.800 0.186 0.000 3.363 7 G HA2 0.228 4.186 3.960 -0.004 0.000 0.685 7 G HA3 0.228 4.186 3.960 -0.004 0.000 0.685 7 G C 0.148 175.164 174.900 0.194 0.000 1.199 7 G CA -0.285 44.958 45.100 0.238 0.000 0.946 7 G HN 0.789 nan 8.290 nan 0.000 0.558 8 A N 1.156 124.054 122.820 0.131 0.000 2.169 8 A HA 0.777 5.095 4.320 -0.004 0.000 0.210 8 A C 2.175 179.787 177.584 0.048 0.000 1.168 8 A CA 1.773 53.837 52.037 0.046 0.000 0.813 8 A CB -0.363 18.616 19.000 -0.034 0.000 0.861 8 A HN 3.014 nan 8.150 nan 0.000 0.481 9 G N -1.715 107.199 108.800 0.190 0.000 2.782 9 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.228 9 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.228 9 G C -0.261 174.808 174.900 0.282 0.000 1.372 9 G CA -0.170 45.101 45.100 0.285 0.000 0.862 9 G HN 1.720 nan 8.290 nan 0.000 0.547 10 C N -0.780 118.647 119.300 0.212 0.000 2.891 10 C HA 0.647 5.105 4.460 -0.004 0.000 0.342 10 C C 1.078 175.868 174.990 -0.334 0.000 1.126 10 C CA -0.491 58.543 59.018 0.026 0.000 1.322 10 C CB 0.794 28.564 27.740 0.050 0.000 1.763 10 C HN 1.157 nan 8.230 nan 0.000 0.491 11 Y N 2.938 122.784 120.300 -0.756 0.000 2.544 11 Y HA 0.173 4.721 4.550 -0.003 0.000 0.286 11 Y C 2.364 178.006 175.900 -0.430 0.000 1.141 11 Y CA 1.545 59.051 58.100 -0.990 0.000 1.299 11 Y CB -0.290 37.632 38.460 -0.897 0.000 1.030 11 Y HN 0.825 nan 8.280 nan 0.000 0.543 12 R N -0.339 120.026 120.500 -0.225 0.000 2.112 12 R HA -0.210 4.128 4.340 -0.004 0.000 0.242 12 R C 2.191 178.397 176.300 -0.157 0.000 1.137 12 R CA 2.533 58.562 56.100 -0.119 0.000 0.944 12 R CB -0.539 29.733 30.300 -0.045 0.000 0.857 12 R HN 0.491 nan 8.270 nan 0.000 0.435 13 T N -2.272 112.210 114.554 -0.120 0.000 2.951 13 T HA -0.082 4.266 4.350 -0.004 0.000 0.268 13 T C 1.461 176.114 174.700 -0.079 0.000 1.073 13 T CA 1.156 63.222 62.100 -0.056 0.000 1.134 13 T CB -0.340 68.534 68.868 0.010 0.000 0.884 13 T HN 0.333 nan 8.240 nan 0.000 0.479 14 H N 2.248 121.026 119.070 -0.486 0.000 2.293 14 H HA 0.350 4.905 4.556 -0.003 0.000 0.300 14 H C 2.742 177.731 175.328 -0.565 0.000 1.082 14 H CA 1.184 56.862 56.048 -0.617 0.000 1.308 14 H CB -1.102 28.011 29.762 -1.083 0.000 1.375 14 H HN 0.541 nan 8.280 nan 0.000 0.495 15 A N 0.983 123.475 122.820 -0.546 0.000 1.908 15 A HA -0.127 4.191 4.320 -0.004 0.000 0.218 15 A C 2.604 180.125 177.584 -0.105 0.000 1.181 15 A CA 1.975 53.888 52.037 -0.207 0.000 0.627 15 A CB -1.096 17.877 19.000 -0.046 0.000 0.818 15 A HN 0.470 nan 8.150 nan 0.000 0.445 16 A N -0.147 122.609 122.820 -0.107 0.000 1.933 16 A HA 0.150 4.468 4.320 -0.004 0.000 0.218 16 A C 2.485 180.034 177.584 -0.058 0.000 1.175 16 A CA 2.018 54.019 52.037 -0.059 0.000 0.628 16 A CB -1.020 17.951 19.000 -0.049 0.000 0.814 16 A HN 1.150 nan 8.150 nan 0.000 0.444 17 A N -1.505 121.265 122.820 -0.083 0.000 1.986 17 A HA 0.191 4.509 4.320 -0.004 0.000 0.220 17 A C 2.347 179.896 177.584 -0.058 0.000 1.171 17 A CA 1.991 53.981 52.037 -0.078 0.000 0.640 17 A CB -1.270 17.663 19.000 -0.112 0.000 0.811 17 A HN 2.020 nan 8.150 nan 0.000 0.451 18 G N -1.265 107.502 108.800 -0.055 0.000 2.168 18 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.263 18 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.263 18 G C 0.707 175.592 174.900 -0.024 0.000 0.977 18 G CA 1.024 46.107 45.100 -0.028 0.000 0.659 18 G HN 1.551 nan 8.290 nan 0.000 0.533 19 I N -1.890 118.657 120.570 -0.039 0.000 4.338 19 I HA 0.417 4.585 4.170 -0.004 0.000 0.329 19 I C 0.848 176.946 176.117 -0.032 0.000 1.378 19 I CA 0.372 61.654 61.300 -0.030 0.000 1.170 19 I CB 0.482 38.462 38.000 -0.033 0.000 1.206 19 I HN 0.206 nan 8.210 nan 0.000 0.432 20 T N 0.536 115.059 114.554 -0.052 0.000 2.902 20 T HA 0.680 5.027 4.350 -0.004 0.000 0.280 20 T C -0.185 174.508 174.700 -0.012 0.000 0.992 20 T CA -0.297 61.765 62.100 -0.063 0.000 1.015 20 T CB 1.723 70.503 68.868 -0.147 0.000 1.044 20 T HN 0.587 nan 8.240 nan 0.000 0.520 21 N N -0.884 117.810 118.700 -0.010 0.000 3.344 21 N HA 0.395 5.132 4.740 -0.004 0.000 0.296 21 N C -1.277 174.207 175.510 -0.044 0.000 1.571 21 N CA -1.205 51.920 53.050 0.124 0.000 0.844 21 N CB 0.155 38.837 38.487 0.326 0.000 1.718 21 N HN 0.496 nan 8.380 nan 0.000 0.589 22 F N -0.275 119.746 119.950 0.120 0.000 2.850 22 F HA 0.385 4.910 4.527 -0.003 0.000 0.306 22 F C 1.680 177.240 175.800 -0.399 0.000 1.162 22 F CA -0.628 57.235 58.000 -0.228 0.000 1.327 22 F CB 0.186 38.964 39.000 -0.370 0.000 0.953 22 F HN 0.448 nan 8.300 nan 0.000 0.507 23 M N 0.404 120.017 119.600 0.020 0.000 2.065 23 M HA -0.192 4.286 4.480 -0.004 0.000 0.259 23 M C 2.554 178.881 176.300 0.045 0.000 1.069 23 M CA 1.943 57.307 55.300 0.108 0.000 1.110 23 M CB -0.263 32.463 32.600 0.210 0.000 1.328 23 M HN 0.031 nan 8.290 nan 0.000 0.405 24 R N -0.039 120.494 120.500 0.056 0.000 2.081 24 R HA -0.046 4.292 4.340 -0.004 0.000 0.235 24 R C 2.049 178.379 176.300 0.050 0.000 1.131 24 R CA 1.671 57.805 56.100 0.057 0.000 0.960 24 R CB -1.047 29.297 30.300 0.073 0.000 0.856 24 R HN 0.560 nan 8.270 nan 0.000 0.436 25 A N -0.054 122.800 122.820 0.057 0.000 1.908 25 A HA -0.188 4.130 4.320 -0.004 0.000 0.218 25 A C 2.649 180.237 177.584 0.006 0.000 1.181 25 A CA 1.700 53.773 52.037 0.061 0.000 0.627 25 A CB -0.909 18.175 19.000 0.140 0.000 0.818 25 A HN 0.496 nan 8.150 nan 0.000 0.445 26 C N -0.761 118.516 119.300 -0.039 0.000 2.435 26 C HA -0.033 4.424 4.460 -0.004 0.000 0.279 26 C C 2.610 177.597 174.990 -0.005 0.000 1.321 26 C CA 0.992 59.980 59.018 -0.050 0.000 1.752 26 C CB -1.236 26.449 27.740 -0.091 0.000 1.959 26 C HN 0.686 nan 8.230 nan 0.000 0.500 27 E N 0.712 120.921 120.200 0.014 0.000 2.072 27 E HA -0.182 4.166 4.350 -0.004 0.000 0.191 27 E C 2.254 178.864 176.600 0.016 0.000 0.985 27 E CA 1.571 57.985 56.400 0.023 0.000 0.801 27 E CB -0.237 29.483 29.700 0.033 0.000 0.750 27 E HN 0.613 nan 8.360 nan 0.000 0.452 28 V N -0.113 119.813 119.914 0.019 0.000 2.548 28 V HA -0.038 4.080 4.120 -0.004 0.000 0.249 28 V C 2.135 178.226 176.094 -0.005 0.000 1.055 28 V CA 1.602 63.912 62.300 0.017 0.000 1.065 28 V CB -0.221 31.625 31.823 0.038 0.000 0.681 28 V HN 0.216 nan 8.190 nan 0.000 0.462 29 A N 0.864 123.675 122.820 -0.015 0.000 1.908 29 A HA -0.233 4.085 4.320 -0.004 0.000 0.218 29 A C 2.227 179.789 177.584 -0.037 0.000 1.181 29 A CA 2.480 54.492 52.037 -0.041 0.000 0.627 29 A CB -0.747 18.226 19.000 -0.045 0.000 0.818 29 A HN 0.639 nan 8.150 nan 0.000 0.445 30 K N 0.327 120.716 120.400 -0.018 0.000 2.002 30 K HA -0.169 4.148 4.320 -0.004 0.000 0.209 30 K C 1.982 178.575 176.600 -0.011 0.000 1.048 30 K CA 2.130 58.411 56.287 -0.011 0.000 0.930 30 K CB -0.528 31.973 32.500 0.002 0.000 0.714 30 K HN 0.562 nan 8.250 nan 0.000 0.438 31 E N -0.151 120.046 120.200 -0.005 0.000 2.070 31 E HA -0.175 4.172 4.350 -0.004 0.000 0.197 31 E C 1.535 178.130 176.600 -0.007 0.000 1.004 31 E CA 1.981 58.380 56.400 -0.002 0.000 0.805 31 E CB -0.008 29.695 29.700 0.005 0.000 0.744 31 E HN 0.278 nan 8.360 nan 0.000 0.451 32 V N -3.030 116.872 119.914 -0.019 0.000 3.649 32 V HA 0.370 4.488 4.120 -0.004 0.000 0.275 32 V C 1.156 177.218 176.094 -0.055 0.000 1.281 32 V CA 0.649 62.932 62.300 -0.029 0.000 1.143 32 V CB -0.059 31.743 31.823 -0.034 0.000 0.892 32 V HN 0.353 nan 8.190 nan 0.000 0.441 33 G N 0.923 109.693 108.800 -0.050 0.000 2.198 33 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.260 33 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.260 33 G C 0.060 174.914 174.900 -0.076 0.000 1.025 33 G CA 0.640 45.710 45.100 -0.050 0.000 0.769 33 G HN 0.645 nan 8.290 nan 0.000 0.507 34 K N -0.070 120.264 120.400 -0.110 0.000 2.540 34 K HA 0.308 4.626 4.320 -0.004 0.000 0.218 34 K C -1.849 174.690 176.600 -0.102 0.000 1.017 34 K CA -1.919 54.286 56.287 -0.136 0.000 1.029 34 K CB 2.192 34.530 32.500 -0.270 0.000 1.348 34 K HN -0.044 nan 8.250 nan 0.000 0.508 35 P HA -0.267 nan 4.420 nan 0.000 0.217 35 P C 1.012 178.274 177.300 -0.064 0.000 1.148 35 P CA 1.246 64.312 63.100 -0.057 0.000 0.828 35 P CB 0.281 31.955 31.700 -0.042 0.000 0.783 36 E N 0.036 120.199 120.200 -0.062 0.000 2.209 36 E HA -0.173 4.175 4.350 -0.004 0.000 0.196 36 E C 1.939 178.507 176.600 -0.054 0.000 0.993 36 E CA 1.085 57.454 56.400 -0.052 0.000 0.819 36 E CB -1.360 28.320 29.700 -0.032 0.000 0.745 36 E HN 0.342 nan 8.360 nan 0.000 0.477 37 I N 1.670 122.204 120.570 -0.061 0.000 2.361 37 I HA -0.226 3.942 4.170 -0.004 0.000 0.251 37 I C 2.573 178.669 176.117 -0.034 0.000 1.133 37 I CA 1.070 62.348 61.300 -0.036 0.000 1.413 37 I CB -0.536 37.439 38.000 -0.042 0.000 1.073 37 I HN 0.080 nan 8.210 nan 0.000 0.424 38 A N 0.780 123.559 122.820 -0.069 0.000 2.076 38 A HA -0.136 4.182 4.320 -0.004 0.000 0.220 38 A C 2.158 179.609 177.584 -0.221 0.000 1.160 38 A CA 1.400 53.371 52.037 -0.109 0.000 0.653 38 A CB -0.602 18.323 19.000 -0.125 0.000 0.801 38 A HN 0.486 nan 8.150 nan 0.000 0.455 39 L N 0.106 121.194 121.223 -0.225 0.000 2.607 39 L HA 0.067 4.404 4.340 -0.004 0.000 0.228 39 L C 1.137 177.940 176.870 -0.111 0.000 1.123 39 L CA 0.288 54.895 54.840 -0.388 0.000 0.890 39 L CB -0.277 41.617 42.059 -0.275 0.000 1.103 39 L HN 0.461 nan 8.230 nan 0.000 0.468 40 T N -1.663 112.911 114.554 0.033 0.000 2.860 40 T HA 0.301 4.649 4.350 -0.004 0.000 0.299 40 T C -0.214 174.617 174.700 0.217 0.000 1.045 40 T CA -0.407 61.737 62.100 0.074 0.000 1.071 40 T CB 1.045 69.924 68.868 0.019 0.000 0.985 40 T HN 0.400 nan 8.240 nan 0.000 0.537 41 H N -1.704 117.390 119.070 0.040 0.000 2.960 41 H HA 0.750 5.304 4.556 -0.004 0.000 0.338 41 H C 0.414 175.606 175.328 -0.226 0.000 1.261 41 H CA -0.376 55.663 56.048 -0.016 0.000 1.136 41 H CB 0.711 30.503 29.762 0.051 0.000 1.875 41 H HN 0.778 nan 8.280 nan 0.000 0.550 42 S N -0.333 115.251 115.700 -0.193 0.000 3.736 42 S HA -0.349 4.118 4.470 -0.004 0.000 0.627 42 S C 1.636 175.470 174.600 -1.277 0.000 2.426 42 S CA 2.086 59.763 58.200 -0.872 0.000 4.022 42 S CB -2.007 60.737 63.200 -0.759 0.000 0.237 42 S HN 1.407 nan 8.310 nan 0.000 0.967 43 S N 1.533 116.273 115.700 -1.599 0.000 2.474 43 S HA -0.005 4.463 4.470 -0.004 0.000 0.235 43 S C 1.641 176.047 174.600 -0.324 0.000 0.997 43 S CA 1.175 58.874 58.200 -0.835 0.000 0.949 43 S CB -0.497 62.394 63.200 -0.516 0.000 0.766 43 S HN 0.508 nan 8.310 nan 0.000 0.517 44 I N 2.584 122.943 120.570 -0.351 0.000 2.286 44 I HA -0.083 4.085 4.170 -0.004 0.000 0.245 44 I C 2.526 178.598 176.117 -0.075 0.000 1.104 44 I CA 1.191 62.391 61.300 -0.166 0.000 1.397 44 I CB -2.285 35.617 38.000 -0.163 0.000 1.072 44 I HN 0.315 nan 8.210 nan 0.000 0.417 45 T N 0.739 115.229 114.554 -0.107 0.000 2.684 45 T HA -0.199 4.149 4.350 -0.004 0.000 0.267 45 T C 1.964 176.758 174.700 0.156 0.000 1.036 45 T CA 1.347 63.461 62.100 0.022 0.000 1.148 45 T CB -0.406 68.473 68.868 0.018 0.000 0.863 45 T HN 0.093 nan 8.240 nan 0.000 0.436 46 Y N 1.621 121.899 120.300 -0.035 0.000 2.114 46 Y HA -0.112 4.436 4.550 -0.004 0.000 0.282 46 Y C 2.806 178.720 175.900 0.023 0.000 1.165 46 Y CA 0.797 58.926 58.100 0.049 0.000 1.148 46 Y CB -1.288 37.215 38.460 0.072 0.000 0.972 46 Y HN 0.287 nan 8.280 nan 0.000 0.504 47 G N -1.156 107.734 108.800 0.150 0.000 2.394 47 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.215 47 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.215 47 G C 1.962 176.888 174.900 0.044 0.000 1.165 47 G CA 1.042 46.174 45.100 0.052 0.000 0.784 47 G HN 0.479 nan 8.290 nan 0.000 0.535 48 A N 0.972 123.847 122.820 0.092 0.000 1.908 48 A HA -0.076 4.242 4.320 -0.004 0.000 0.218 48 A C 2.148 179.845 177.584 0.189 0.000 1.181 48 A CA 2.060 54.210 52.037 0.188 0.000 0.627 48 A CB -0.446 18.652 19.000 0.164 0.000 0.818 48 A HN 0.458 nan 8.150 nan 0.000 0.445 49 E N -0.342 119.938 120.200 0.134 0.000 2.051 49 E HA -0.146 4.202 4.350 -0.004 0.000 0.192 49 E C 2.014 178.646 176.600 0.054 0.000 0.991 49 E CA 1.227 57.691 56.400 0.107 0.000 0.799 49 E CB -0.284 29.485 29.700 0.115 0.000 0.748 49 E HN 0.625 nan 8.360 nan 0.000 0.449 50 L N 0.420 121.654 121.223 0.019 0.000 2.017 50 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 50 L C 2.547 179.370 176.870 -0.079 0.000 1.073 50 L CA 0.577 55.393 54.840 -0.040 0.000 0.745 50 L CB -0.317 41.695 42.059 -0.078 0.000 0.894 50 L HN 0.196 nan 8.230 nan 0.000 0.432 51 L N -1.241 119.901 121.223 -0.135 0.000 2.056 51 L HA -0.185 4.153 4.340 -0.004 0.000 0.207 51 L C 2.517 179.186 176.870 -0.335 0.000 1.078 51 L CA 1.875 56.543 54.840 -0.287 0.000 0.749 51 L CB -0.615 41.170 42.059 -0.456 0.000 0.901 51 L HN 0.272 nan 8.230 nan 0.000 0.433 52 H N -1.558 117.507 119.070 -0.008 0.000 2.547 52 H HA 0.195 4.748 4.556 -0.004 0.000 0.272 52 H C 2.034 177.357 175.328 -0.008 0.000 0.971 52 H CA 1.029 57.073 56.048 -0.007 0.000 1.245 52 H CB 0.488 30.249 29.762 -0.003 0.000 1.440 52 H HN 0.342 nan 8.280 nan 0.000 0.540 53 L N 0.429 121.697 121.223 0.076 0.000 2.408 53 L HA 0.117 4.455 4.340 -0.004 0.000 0.215 53 L C 0.286 177.159 176.870 0.005 0.000 1.081 53 L CA 0.204 55.067 54.840 0.040 0.000 0.840 53 L CB 0.766 42.846 42.059 0.034 0.000 1.002 53 L HN -0.117 nan 8.230 nan 0.000 0.468 54 V N 1.072 120.978 119.914 -0.014 0.000 2.328 54 V HA 0.185 4.303 4.120 -0.004 0.000 0.278 54 V C -1.449 174.626 176.094 -0.032 0.000 1.021 54 V CA -1.097 61.187 62.300 -0.028 0.000 0.838 54 V CB 1.179 32.978 31.823 -0.040 0.000 0.999 54 V HN -0.030 nan 8.190 nan 0.000 0.447 55 P HA -0.160 nan 4.420 nan 0.000 0.215 55 P C 1.058 178.340 177.300 -0.030 0.000 1.157 55 P CA 1.350 64.436 63.100 -0.023 0.000 0.874 55 P CB 0.213 31.904 31.700 -0.016 0.000 0.790 56 D N -0.959 119.422 120.400 -0.031 0.000 2.310 56 D HA -0.038 4.600 4.640 -0.004 0.000 0.212 56 D C 0.303 176.577 176.300 -0.043 0.000 0.965 56 D CA 0.679 54.660 54.000 -0.033 0.000 0.879 56 D CB 0.035 40.818 40.800 -0.029 0.000 0.921 56 D HN 0.090 nan 8.370 nan 0.000 0.510 57 V N 2.589 122.470 119.914 -0.054 0.000 2.389 57 V HA 0.024 4.141 4.120 -0.004 0.000 0.264 57 V C 1.223 177.270 176.094 -0.078 0.000 1.049 57 V CA 0.047 62.306 62.300 -0.070 0.000 0.932 57 V CB 1.446 33.218 31.823 -0.084 0.000 1.011 57 V HN -0.045 nan 8.190 nan 0.000 0.475 58 K N 3.219 123.577 120.400 -0.069 0.000 2.348 58 K HA 0.268 4.585 4.320 -0.004 0.000 0.194 58 K C 0.526 177.081 176.600 -0.075 0.000 1.052 58 K CA 0.249 56.496 56.287 -0.067 0.000 1.004 58 K CB 1.178 33.649 32.500 -0.048 0.000 0.873 58 K HN 0.718 nan 8.250 nan 0.000 0.523 59 E N 0.676 120.829 120.200 -0.077 0.000 2.304 59 E HA 0.284 4.631 4.350 -0.004 0.000 0.277 59 E C -1.717 174.835 176.600 -0.080 0.000 0.898 59 E CA -0.434 55.921 56.400 -0.076 0.000 0.764 59 E CB 2.234 31.898 29.700 -0.059 0.000 1.216 59 E HN -0.265 nan 8.360 nan 0.000 0.419 60 V N 5.663 125.526 119.914 -0.084 0.000 2.483 60 V HA 0.497 4.615 4.120 -0.004 0.000 0.297 60 V C -0.302 175.750 176.094 -0.070 0.000 1.027 60 V CA -0.739 61.515 62.300 -0.077 0.000 0.855 60 V CB 1.606 33.381 31.823 -0.079 0.000 0.995 60 V HN 0.685 nan 8.190 nan 0.000 0.424 61 I N 5.117 125.648 120.570 -0.066 0.000 2.433 61 I HA 0.652 4.820 4.170 -0.004 0.000 0.292 61 I C -0.899 175.184 176.117 -0.058 0.000 1.001 61 I CA -0.551 60.704 61.300 -0.074 0.000 1.119 61 I CB 1.781 39.736 38.000 -0.074 0.000 1.289 61 I HN 0.394 nan 8.210 nan 0.000 0.438 62 V N 6.375 126.249 119.914 -0.066 0.000 2.394 62 V HA 0.431 4.548 4.120 -0.004 0.000 0.282 62 V C 0.024 176.139 176.094 0.035 0.000 1.031 62 V CA -0.377 61.924 62.300 0.002 0.000 0.881 62 V CB 1.349 33.197 31.823 0.043 0.000 0.982 62 V HN 0.755 nan 8.190 nan 0.000 0.451 63 S N 3.854 119.607 115.700 0.089 0.000 2.473 63 S HA 0.620 5.088 4.470 -0.004 0.000 0.307 63 S C -1.219 173.513 174.600 0.219 0.000 1.094 63 S CA -0.520 57.759 58.200 0.131 0.000 1.070 63 S CB 1.016 64.233 63.200 0.027 0.000 1.019 63 S HN 0.911 nan 8.310 nan 0.000 0.480 64 D N 3.546 124.148 120.400 0.336 0.000 2.886 64 D HA 0.327 4.965 4.640 -0.004 0.000 0.216 64 D C -2.354 174.025 176.300 0.131 0.000 1.256 64 D CA -1.579 52.524 54.000 0.172 0.000 0.844 64 D CB 2.397 43.203 40.800 0.010 0.000 1.669 64 D HN 0.188 nan 8.370 nan 0.000 0.513 65 P HA -0.073 nan 4.420 nan 0.000 0.221 65 P C 1.675 178.973 177.300 -0.003 0.000 1.145 65 P CA 0.899 64.033 63.100 0.057 0.000 0.795 65 P CB -0.170 31.560 31.700 0.050 0.000 0.775 66 C N -3.259 115.965 119.300 -0.128 0.000 2.409 66 C HA -0.063 4.394 4.460 -0.004 0.000 0.284 66 C C 2.211 177.061 174.990 -0.233 0.000 1.354 66 C CA 0.035 58.920 59.018 -0.222 0.000 1.787 66 C CB -2.550 24.977 27.740 -0.354 0.000 1.900 66 C HN 0.042 nan 8.230 nan 0.000 0.520 67 F N 1.847 121.806 119.950 0.014 0.000 2.604 67 F HA 0.238 4.762 4.527 -0.004 0.000 0.298 67 F C 2.347 178.163 175.800 0.026 0.000 1.131 67 F CA 0.954 58.965 58.000 0.019 0.000 1.457 67 F CB -0.394 38.614 39.000 0.013 0.000 1.095 67 F HN 0.357 nan 8.300 nan 0.000 0.574 68 A N -1.078 121.832 122.820 0.151 0.000 2.535 68 A HA 0.308 4.626 4.320 -0.004 0.000 0.273 68 A C 0.218 177.838 177.584 0.061 0.000 1.267 68 A CA -0.078 52.020 52.037 0.101 0.000 0.940 68 A CB -0.273 18.781 19.000 0.090 0.000 1.101 68 A HN 0.123 nan 8.150 nan 0.000 0.521 69 E N 0.332 120.557 120.200 0.041 0.000 2.235 69 E HA 0.466 4.813 4.350 -0.004 0.000 0.265 69 E C -0.663 175.951 176.600 0.023 0.000 0.940 69 E CA -0.423 55.990 56.400 0.021 0.000 0.819 69 E CB 0.917 30.615 29.700 -0.002 0.000 1.206 69 E HN 0.215 nan 8.360 nan 0.000 0.409 70 E N 3.202 123.415 120.200 0.021 0.000 2.176 70 E HA 0.232 4.579 4.350 -0.004 0.000 0.267 70 E C -1.941 174.670 176.600 0.017 0.000 0.893 70 E CA -1.986 54.427 56.400 0.022 0.000 0.761 70 E CB 1.567 31.281 29.700 0.023 0.000 1.133 70 E HN 0.375 nan 8.360 nan 0.000 0.409 71 P HA 0.030 nan 4.420 nan 0.000 0.231 71 P C 0.820 178.129 177.300 0.016 0.000 1.168 71 P CA 0.925 64.038 63.100 0.022 0.000 0.779 71 P CB 0.523 32.239 31.700 0.026 0.000 0.844 72 G N 0.926 109.724 108.800 -0.003 0.000 2.527 72 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.268 72 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.268 72 G C -0.567 174.292 174.900 -0.068 0.000 1.175 72 G CA -0.123 44.949 45.100 -0.047 0.000 0.962 72 G HN 0.462 nan 8.290 nan 0.000 0.560 73 L N 1.316 122.452 121.223 -0.144 0.000 2.530 73 L HA 0.539 4.876 4.340 -0.004 0.000 0.273 73 L C 0.579 177.447 176.870 -0.003 0.000 1.141 73 L CA 0.030 54.775 54.840 -0.159 0.000 0.905 73 L CB 0.149 41.993 42.059 -0.359 0.000 1.202 73 L HN 0.587 nan 8.230 nan 0.000 0.473 74 V N 6.826 126.771 119.914 0.051 0.000 2.383 74 V HA 0.288 4.406 4.120 -0.004 0.000 0.275 74 V C 0.186 176.354 176.094 0.124 0.000 1.036 74 V CA -0.651 61.700 62.300 0.084 0.000 0.889 74 V CB 1.679 33.550 31.823 0.079 0.000 0.985 74 V HN 0.522 nan 8.190 nan 0.000 0.459 75 V N 6.962 126.946 119.914 0.116 0.000 2.350 75 V HA 0.406 4.524 4.120 -0.004 0.000 0.276 75 V C 0.152 176.306 176.094 0.101 0.000 1.028 75 V CA -0.416 61.962 62.300 0.129 0.000 0.860 75 V CB 1.496 33.399 31.823 0.133 0.000 0.990 75 V HN 0.657 nan 8.190 nan 0.000 0.453 76 I N 5.434 126.071 120.570 0.113 0.000 2.347 76 I HA 0.171 4.338 4.170 -0.004 0.000 0.294 76 I C 0.600 176.769 176.117 0.087 0.000 1.090 76 I CA -0.107 61.253 61.300 0.100 0.000 1.314 76 I CB 0.830 38.924 38.000 0.157 0.000 1.423 76 I HN 0.770 nan 8.210 nan 0.000 0.503 77 D N 3.885 124.301 120.400 0.026 0.000 2.368 77 D HA -0.105 4.533 4.640 -0.004 0.000 0.218 77 D C 1.140 177.397 176.300 -0.071 0.000 1.112 77 D CA -0.103 53.899 54.000 0.003 0.000 0.834 77 D CB 0.051 40.851 40.800 0.001 0.000 0.953 77 D HN 0.697 nan 8.370 nan 0.000 0.505 78 E N -0.062 120.023 120.200 -0.192 0.000 2.502 78 E HA 0.002 4.350 4.350 -0.004 0.000 0.194 78 E C -0.541 175.706 176.600 -0.588 0.000 1.062 78 E CA -0.149 56.006 56.400 -0.409 0.000 0.867 78 E CB -0.179 29.210 29.700 -0.517 0.000 0.888 78 E HN 0.169 nan 8.360 nan 0.000 0.510 79 F N 1.480 121.401 119.950 -0.049 0.000 2.458 79 F HA 0.274 4.800 4.527 -0.003 0.000 0.336 79 F C -0.070 175.685 175.800 -0.075 0.000 1.114 79 F CA -1.470 56.490 58.000 -0.067 0.000 0.987 79 F CB 1.443 40.380 39.000 -0.104 0.000 1.130 79 F HN -0.138 nan 8.300 nan 0.000 0.458 80 D N 5.292 125.753 120.400 0.101 0.000 2.277 80 D HA 0.239 4.877 4.640 -0.004 0.000 0.249 80 D C -1.604 174.708 176.300 0.020 0.000 1.134 80 D CA -2.214 51.807 54.000 0.036 0.000 0.863 80 D CB 1.506 42.317 40.800 0.019 0.000 1.143 80 D HN 0.097 nan 8.370 nan 0.000 0.458 81 P HA -0.215 nan 4.420 nan 0.000 0.216 81 P C 0.734 178.015 177.300 -0.032 0.000 1.153 81 P CA 1.487 64.554 63.100 -0.055 0.000 0.858 81 P CB 0.220 31.885 31.700 -0.059 0.000 0.789 82 K N -0.276 120.116 120.400 -0.014 0.000 2.097 82 K HA -0.130 4.188 4.320 -0.004 0.000 0.206 82 K C 2.223 178.832 176.600 0.016 0.000 1.049 82 K CA 1.001 57.287 56.287 -0.002 0.000 0.933 82 K CB -0.266 32.233 32.500 -0.002 0.000 0.717 82 K HN 0.156 nan 8.250 nan 0.000 0.442 83 E N 0.692 120.907 120.200 0.024 0.000 2.051 83 E HA -0.158 4.189 4.350 -0.004 0.000 0.192 83 E C 2.220 178.855 176.600 0.058 0.000 0.991 83 E CA 1.158 57.584 56.400 0.043 0.000 0.799 83 E CB -0.194 29.541 29.700 0.059 0.000 0.748 83 E HN 0.079 nan 8.360 nan 0.000 0.449 84 V N 1.407 121.348 119.914 0.045 0.000 2.295 84 V HA -0.286 3.832 4.120 -0.004 0.000 0.246 84 V C 2.533 178.729 176.094 0.170 0.000 1.049 84 V CA 1.784 64.127 62.300 0.072 0.000 1.024 84 V CB -0.523 31.242 31.823 -0.096 0.000 0.648 84 V HN 0.228 nan 8.190 nan 0.000 0.447 85 M N -0.483 119.153 119.600 0.059 0.000 2.088 85 M HA -0.239 4.239 4.480 -0.004 0.000 0.256 85 M C 2.341 178.705 176.300 0.107 0.000 1.071 85 M CA 2.000 57.339 55.300 0.065 0.000 1.097 85 M CB -0.529 32.081 32.600 0.017 0.000 1.315 85 M HN 0.283 nan 8.290 nan 0.000 0.406 86 E N 0.213 120.458 120.200 0.074 0.000 2.051 86 E HA -0.156 4.192 4.350 -0.004 0.000 0.192 86 E C 2.135 178.772 176.600 0.062 0.000 0.991 86 E CA 1.641 58.076 56.400 0.058 0.000 0.799 86 E CB -0.776 28.947 29.700 0.038 0.000 0.748 86 E HN 0.553 nan 8.360 nan 0.000 0.449 87 A N 1.015 123.874 122.820 0.065 0.000 1.917 87 A HA -0.249 4.068 4.320 -0.004 0.000 0.219 87 A C 1.955 179.521 177.584 -0.030 0.000 1.182 87 A CA 2.135 54.175 52.037 0.006 0.000 0.633 87 A CB -0.795 18.191 19.000 -0.023 0.000 0.819 87 A HN 0.307 nan 8.150 nan 0.000 0.448 88 H N -1.262 117.828 119.070 0.033 0.000 2.294 88 H HA 0.073 4.627 4.556 -0.004 0.000 0.306 88 H C 1.959 177.308 175.328 0.036 0.000 1.065 88 H CA 1.393 57.468 56.048 0.044 0.000 1.343 88 H CB -0.130 29.669 29.762 0.063 0.000 1.396 88 H HN 0.302 nan 8.280 nan 0.000 0.506 89 L N 1.069 122.387 121.223 0.158 0.000 2.376 89 L HA -0.085 4.252 4.340 -0.004 0.000 0.219 89 L C 1.820 178.725 176.870 0.059 0.000 1.133 89 L CA 1.583 56.479 54.840 0.093 0.000 0.816 89 L CB -0.570 41.531 42.059 0.069 0.000 0.933 89 L HN 0.368 nan 8.230 nan 0.000 0.449 90 S N -0.785 114.944 115.700 0.048 0.000 2.453 90 S HA 0.023 4.490 4.470 -0.004 0.000 0.231 90 S C 1.517 176.128 174.600 0.018 0.000 1.005 90 S CA 0.718 58.934 58.200 0.027 0.000 0.949 90 S CB -0.134 63.078 63.200 0.019 0.000 0.774 90 S HN 0.655 nan 8.310 nan 0.000 0.510 91 G N 1.300 110.110 108.800 0.018 0.000 2.144 91 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.218 91 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.218 91 G C -0.092 174.795 174.900 -0.021 0.000 0.988 91 G CA 0.017 45.121 45.100 0.006 0.000 0.659 91 G HN 0.530 nan 8.290 nan 0.000 0.522 92 N N 0.729 119.402 118.700 -0.045 0.000 2.735 92 N HA 0.241 4.978 4.740 -0.004 0.000 0.312 92 N C -1.724 173.703 175.510 -0.139 0.000 1.843 92 N CA -0.743 52.269 53.050 -0.064 0.000 0.945 92 N CB 1.571 40.037 38.487 -0.035 0.000 1.299 92 N HN 0.235 nan 8.380 nan 0.000 0.489 93 P HA -0.076 nan 4.420 nan 0.000 0.217 93 P C 0.905 178.057 177.300 -0.246 0.000 1.151 93 P CA 1.126 63.929 63.100 -0.495 0.000 0.828 93 P CB 0.529 31.893 31.700 -0.561 0.000 0.788 94 E N -0.113 120.013 120.200 -0.124 0.000 2.515 94 E HA -0.014 4.334 4.350 -0.004 0.000 0.201 94 E C 1.810 178.388 176.600 -0.037 0.000 1.071 94 E CA 0.401 56.767 56.400 -0.057 0.000 0.880 94 E CB -0.660 29.021 29.700 -0.032 0.000 0.828 94 E HN 0.261 nan 8.360 nan 0.000 0.540 95 S N 0.401 116.071 115.700 -0.050 0.000 2.442 95 S HA -0.101 4.367 4.470 -0.004 0.000 0.236 95 S C 1.642 176.242 174.600 0.000 0.000 1.007 95 S CA 0.697 58.885 58.200 -0.020 0.000 0.965 95 S CB 0.146 63.333 63.200 -0.022 0.000 0.773 95 S HN 0.194 nan 8.310 nan 0.000 0.504 96 I N -0.711 119.851 120.570 -0.013 0.000 4.770 96 I HA 0.250 4.418 4.170 -0.004 0.000 0.327 96 I C 1.255 177.369 176.117 -0.005 0.000 1.271 96 I CA 0.304 61.611 61.300 0.012 0.000 1.320 96 I CB -0.144 37.867 38.000 0.017 0.000 1.319 96 I HN 0.024 nan 8.210 nan 0.000 0.462 97 M N 1.222 120.825 119.600 0.004 0.000 2.117 97 M HA -0.026 4.451 4.480 -0.004 0.000 0.262 97 M C -0.411 175.913 176.300 0.039 0.000 1.065 97 M CA 1.896 57.222 55.300 0.043 0.000 1.114 97 M CB -2.417 30.226 32.600 0.072 0.000 1.361 97 M HN 0.036 nan 8.290 nan 0.000 0.408 98 P HA -0.191 nan 4.420 nan 0.000 0.216 98 P C 1.567 178.907 177.300 0.068 0.000 1.153 98 P CA 1.493 64.620 63.100 0.045 0.000 0.858 98 P CB -0.057 31.665 31.700 0.037 0.000 0.789 99 K N -0.194 120.257 120.400 0.085 0.000 2.025 99 K HA -0.060 4.258 4.320 -0.004 0.000 0.207 99 K C 1.984 178.699 176.600 0.193 0.000 1.049 99 K CA 1.167 57.553 56.287 0.167 0.000 0.933 99 K CB -1.054 31.598 32.500 0.254 0.000 0.714 99 K HN 0.001 nan 8.250 nan 0.000 0.438 100 I N 0.805 121.341 120.570 -0.056 0.000 2.118 100 I HA -0.395 3.773 4.170 -0.004 0.000 0.241 100 I C 2.312 178.469 176.117 0.067 0.000 1.070 100 I CA 1.669 62.807 61.300 -0.270 0.000 1.327 100 I CB -0.370 37.370 38.000 -0.435 0.000 1.034 100 I HN 0.197 nan 8.210 nan 0.000 0.405 101 R N 0.635 121.193 120.500 0.097 0.000 2.091 101 R HA -0.190 4.148 4.340 -0.004 0.000 0.238 101 R C 2.194 178.560 176.300 0.110 0.000 1.136 101 R CA 1.556 57.727 56.100 0.118 0.000 0.959 101 R CB -0.466 29.882 30.300 0.080 0.000 0.856 101 R HN 0.489 nan 8.270 nan 0.000 0.437 102 E N 0.347 120.613 120.200 0.109 0.000 2.038 102 E HA -0.178 4.170 4.350 -0.004 0.000 0.195 102 E C 2.094 178.768 176.600 0.124 0.000 1.000 102 E CA 1.567 58.029 56.400 0.104 0.000 0.803 102 E CB -0.037 29.721 29.700 0.098 0.000 0.750 102 E HN 0.082 nan 8.360 nan 0.000 0.448 103 V N 0.602 120.627 119.914 0.185 0.000 2.358 103 V HA -0.224 3.894 4.120 -0.004 0.000 0.246 103 V C 2.295 178.489 176.094 0.167 0.000 1.047 103 V CA 1.226 63.640 62.300 0.191 0.000 1.035 103 V CB -0.282 31.727 31.823 0.310 0.000 0.658 103 V HN 0.145 nan 8.190 nan 0.000 0.452 104 V N 0.230 120.256 119.914 0.186 0.000 2.287 104 V HA -0.341 3.776 4.120 -0.004 0.000 0.248 104 V C 2.442 178.601 176.094 0.108 0.000 1.053 104 V CA 2.579 64.977 62.300 0.163 0.000 1.027 104 V CB -0.697 31.263 31.823 0.228 0.000 0.646 104 V HN 0.604 nan 8.190 nan 0.000 0.447 105 K N 0.428 120.882 120.400 0.090 0.000 2.063 105 K HA -0.185 4.133 4.320 -0.004 0.000 0.208 105 K C 2.077 178.709 176.600 0.054 0.000 1.048 105 K CA 1.746 58.068 56.287 0.059 0.000 0.928 105 K CB -0.402 32.127 32.500 0.048 0.000 0.713 105 K HN 0.421 nan 8.250 nan 0.000 0.442 106 A N 0.959 123.817 122.820 0.062 0.000 1.898 106 A HA -0.148 4.170 4.320 -0.004 0.000 0.216 106 A C 2.057 179.670 177.584 0.049 0.000 1.181 106 A CA 1.749 53.817 52.037 0.051 0.000 0.620 106 A CB -0.485 18.547 19.000 0.053 0.000 0.819 106 A HN 0.382 nan 8.150 nan 0.000 0.442 107 K N -0.173 120.264 120.400 0.062 0.000 2.057 107 K HA -0.024 4.294 4.320 -0.004 0.000 0.207 107 K C 2.004 178.634 176.600 0.051 0.000 1.049 107 K CA 1.282 57.604 56.287 0.058 0.000 0.931 107 K CB -0.344 32.201 32.500 0.075 0.000 0.714 107 K HN 0.340 nan 8.250 nan 0.000 0.440 108 A N 0.542 123.393 122.820 0.052 0.000 2.070 108 A HA -0.145 4.172 4.320 -0.004 0.000 0.220 108 A C 1.890 179.493 177.584 0.031 0.000 1.159 108 A CA 1.571 53.632 52.037 0.040 0.000 0.656 108 A CB -0.313 18.708 19.000 0.035 0.000 0.800 108 A HN 0.238 nan 8.150 nan 0.000 0.453 109 K N 0.378 120.796 120.400 0.031 0.000 2.148 109 K HA -0.111 4.207 4.320 -0.004 0.000 0.204 109 K C 1.567 178.181 176.600 0.023 0.000 1.050 109 K CA 1.477 57.779 56.287 0.025 0.000 0.942 109 K CB 0.001 32.516 32.500 0.025 0.000 0.724 109 K HN 0.799 nan 8.250 nan 0.000 0.446 110 E N -0.143 120.073 120.200 0.026 0.000 2.437 110 E HA 0.065 4.413 4.350 -0.004 0.000 0.195 110 E C -0.774 175.841 176.600 0.025 0.000 1.029 110 E CA -0.109 56.305 56.400 0.024 0.000 0.948 110 E CB 0.326 30.040 29.700 0.024 0.000 1.082 110 E HN -0.045 nan 8.360 nan 0.000 0.456 111 L N 2.135 123.374 121.223 0.026 0.000 2.431 111 L HA 0.442 4.779 4.340 -0.004 0.000 0.266 111 L C -2.331 174.553 176.870 0.023 0.000 0.978 111 L CA -2.349 52.507 54.840 0.027 0.000 0.822 111 L CB 1.921 44.001 42.059 0.034 0.000 1.310 111 L HN 0.001 nan 8.230 nan 0.000 0.409 112 P HA 0.193 nan 4.420 nan 0.000 0.273 112 P C -0.790 176.523 177.300 0.021 0.000 1.250 112 P CA -0.459 62.653 63.100 0.019 0.000 0.793 112 P CB 0.813 32.523 31.700 0.017 0.000 1.011 113 K N 0.618 121.030 120.400 0.020 0.000 2.102 113 K HA 0.329 4.647 4.320 -0.004 0.000 0.244 113 K C -2.138 174.477 176.600 0.024 0.000 1.021 113 K CA -1.603 54.697 56.287 0.023 0.000 0.913 113 K CB -0.604 31.908 32.500 0.020 0.000 1.062 113 K HN 0.344 nan 8.250 nan 0.000 0.485 114 P HA -0.002 nan 4.420 nan 0.000 0.268 114 P C -2.082 175.234 177.300 0.028 0.000 1.205 114 P CA -0.774 62.345 63.100 0.031 0.000 0.771 114 P CB 0.218 31.949 31.700 0.051 0.000 0.858 115 P HA 0.095 nan 4.420 nan 0.000 0.261 115 P C 1.122 178.417 177.300 -0.007 0.000 1.268 115 P CA 0.536 63.638 63.100 0.004 0.000 0.833 115 P CB 0.367 32.072 31.700 0.009 0.000 1.231 116 K N 0.466 120.869 120.400 0.005 0.000 2.097 116 K HA 0.035 4.352 4.320 -0.004 0.000 0.206 116 K C 0.454 177.055 176.600 0.002 0.000 1.049 116 K CA 1.052 57.342 56.287 0.005 0.000 0.933 116 K CB -0.022 32.485 32.500 0.012 0.000 0.717 116 K HN 0.121 nan 8.250 nan 0.000 0.442 117 A N -0.175 122.649 122.820 0.007 0.000 2.520 117 A HA 0.509 4.827 4.320 -0.004 0.000 0.298 117 A C -1.089 176.510 177.584 0.026 0.000 1.051 117 A CA -0.816 51.228 52.037 0.013 0.000 0.690 117 A CB 1.019 20.034 19.000 0.025 0.000 1.281 117 A HN 0.383 nan 8.150 nan 0.000 0.402 118 C N 0.549 119.873 119.300 0.040 0.000 2.898 118 C HA 0.879 5.337 4.460 -0.004 0.000 0.304 118 C C -0.616 174.487 174.990 0.189 0.000 1.237 118 C CA -0.900 58.181 59.018 0.105 0.000 1.529 118 C CB 0.185 28.001 27.740 0.128 0.000 2.021 118 C HN 0.752 nan 8.230 nan 0.000 0.474 119 I N 2.888 123.573 120.570 0.192 0.000 2.354 119 I HA 0.479 4.646 4.170 -0.004 0.000 0.292 119 I C 0.186 176.431 176.117 0.215 0.000 0.989 119 I CA -0.037 61.375 61.300 0.187 0.000 1.188 119 I CB 0.761 38.821 38.000 0.101 0.000 1.342 119 I HN 0.713 nan 8.210 nan 0.000 0.457 120 H N 5.744 124.903 119.070 0.148 0.000 2.894 120 H HA 0.457 5.011 4.556 -0.003 0.000 0.368 120 H C 0.035 175.418 175.328 0.091 0.000 1.181 120 H CA -0.778 55.387 56.048 0.195 0.000 1.146 120 H CB 2.974 32.798 29.762 0.104 0.000 1.839 120 H HN 0.463 nan 8.280 nan 0.000 0.557 121 L N 0.854 122.169 121.223 0.154 0.000 2.693 121 L HA 0.263 4.601 4.340 -0.004 0.000 0.235 121 L C -0.329 176.580 176.870 0.064 0.000 1.127 121 L CA 0.220 55.096 54.840 0.059 0.000 0.914 121 L CB 0.717 42.715 42.059 -0.103 0.000 1.193 121 L HN 0.117 nan 8.230 nan 0.000 0.502 122 V N -1.637 118.339 119.914 0.104 0.000 2.969 122 V HA 0.213 4.331 4.120 -0.004 0.000 0.304 122 V C -0.926 175.229 176.094 0.101 0.000 1.192 122 V CA -0.911 61.440 62.300 0.085 0.000 0.962 122 V CB 2.442 34.288 31.823 0.039 0.000 1.045 122 V HN 0.086 nan 8.190 nan 0.000 0.428 123 H N 6.023 125.113 119.070 0.034 0.000 2.764 123 H HA 0.233 4.787 4.556 -0.004 0.000 0.341 123 H C -1.795 173.540 175.328 0.011 0.000 1.072 123 H CA -0.810 55.249 56.048 0.020 0.000 1.444 123 H CB 1.786 31.562 29.762 0.023 0.000 1.458 123 H HN 0.346 nan 8.280 nan 0.000 0.572 124 P HA -0.198 nan 4.420 nan 0.000 0.217 124 P C 0.629 177.971 177.300 0.071 0.000 1.148 124 P CA 1.594 64.643 63.100 -0.084 0.000 0.828 124 P CB 0.232 31.837 31.700 -0.158 0.000 0.783 125 E N -0.848 119.534 120.200 0.303 0.000 2.268 125 E HA -0.152 4.195 4.350 -0.004 0.000 0.195 125 E C 1.043 177.710 176.600 0.111 0.000 0.995 125 E CA 0.742 57.249 56.400 0.178 0.000 0.836 125 E CB -0.437 29.345 29.700 0.137 0.000 0.763 125 E HN 0.319 nan 8.360 nan 0.000 0.491 126 D N 0.022 120.502 120.400 0.134 0.000 2.347 126 D HA -0.078 4.560 4.640 -0.004 0.000 0.215 126 D C 1.454 177.787 176.300 0.056 0.000 0.976 126 D CA 0.543 54.587 54.000 0.073 0.000 0.884 126 D CB 0.553 41.397 40.800 0.072 0.000 0.915 126 D HN 0.164 nan 8.370 nan 0.000 0.526 127 V N -4.090 115.869 119.914 0.075 0.000 3.214 127 V HA 0.606 4.724 4.120 -0.004 0.000 0.330 127 V C 1.252 177.479 176.094 0.221 0.000 1.403 127 V CA 0.280 62.642 62.300 0.102 0.000 1.143 127 V CB 0.250 32.120 31.823 0.078 0.000 1.098 127 V HN 0.125 nan 8.190 nan 0.000 0.463 128 G N 0.771 109.650 108.800 0.133 0.000 2.176 128 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.232 128 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.232 128 G C -0.130 174.779 174.900 0.016 0.000 0.986 128 G CA 0.114 45.273 45.100 0.099 0.000 0.643 128 G HN 0.580 nan 8.290 nan 0.000 0.522 129 L N 0.444 121.675 121.223 0.012 0.000 2.375 129 L HA 0.518 4.856 4.340 -0.004 0.000 0.271 129 L C 0.848 177.685 176.870 -0.056 0.000 1.107 129 L CA -0.703 54.116 54.840 -0.034 0.000 0.806 129 L CB 0.856 42.894 42.059 -0.036 0.000 1.146 129 L HN -0.005 nan 8.230 nan 0.000 0.447 130 K N 1.623 121.973 120.400 -0.083 0.000 2.154 130 K HA 0.548 4.865 4.320 -0.004 0.000 0.264 130 K C -0.581 175.903 176.600 -0.193 0.000 1.008 130 K CA -0.551 55.668 56.287 -0.114 0.000 0.937 130 K CB 1.877 34.319 32.500 -0.097 0.000 1.002 130 K HN 0.479 nan 8.250 nan 0.000 0.469 131 V N -1.925 117.812 119.914 -0.295 0.000 2.914 131 V HA 0.777 4.895 4.120 -0.004 0.000 0.314 131 V C -0.500 175.329 176.094 -0.442 0.000 1.084 131 V CA -0.473 61.474 62.300 -0.588 0.000 0.963 131 V CB 1.902 32.954 31.823 -1.284 0.000 1.025 131 V HN 0.855 nan 8.190 nan 0.000 0.432 132 T N 1.013 115.339 114.554 -0.380 0.000 2.769 132 T HA 0.516 4.864 4.350 -0.004 0.000 0.306 132 T C 0.453 175.191 174.700 0.062 0.000 1.400 132 T CA 0.275 62.296 62.100 -0.132 0.000 1.007 132 T CB 1.855 70.681 68.868 -0.069 0.000 1.392 132 T HN 1.604 nan 8.240 nan 0.000 0.500 133 S N 0.601 116.372 115.700 0.118 0.000 2.554 133 S HA 0.267 4.735 4.470 -0.004 0.000 0.226 133 S C -0.007 174.655 174.600 0.103 0.000 0.980 133 S CA -0.286 58.014 58.200 0.168 0.000 0.939 133 S CB 0.099 63.399 63.200 0.165 0.000 0.832 133 S HN 0.619 nan 8.310 nan 0.000 0.486 134 D N 1.916 122.354 120.400 0.064 0.000 2.443 134 D HA 0.294 4.932 4.640 -0.004 0.000 0.221 134 D C 0.022 176.340 176.300 0.029 0.000 1.097 134 D CA -0.323 53.708 54.000 0.051 0.000 0.865 134 D CB 1.085 41.907 40.800 0.036 0.000 1.034 134 D HN -0.109 nan 8.370 nan 0.000 0.511 135 D N 2.854 123.278 120.400 0.040 0.000 2.178 135 D HA -0.101 4.536 4.640 -0.004 0.000 0.201 135 D C 1.755 178.025 176.300 -0.050 0.000 0.980 135 D CA 0.775 54.741 54.000 -0.056 0.000 0.842 135 D CB 0.268 41.046 40.800 -0.036 0.000 0.948 135 D HN 0.482 nan 8.370 nan 0.000 0.472 136 R N 0.573 121.112 120.500 0.064 0.000 2.115 136 R HA -0.079 4.259 4.340 -0.004 0.000 0.230 136 R C 2.150 178.470 176.300 0.032 0.000 1.111 136 R CA 0.774 56.924 56.100 0.084 0.000 0.976 136 R CB -0.116 30.246 30.300 0.103 0.000 0.870 136 R HN 0.316 nan 8.270 nan 0.000 0.445 137 E N 0.861 121.069 120.200 0.013 0.000 2.106 137 E HA -0.151 4.197 4.350 -0.004 0.000 0.192 137 E C 1.905 178.491 176.600 -0.024 0.000 0.984 137 E CA 0.999 57.398 56.400 -0.003 0.000 0.806 137 E CB 0.043 29.739 29.700 -0.007 0.000 0.750 137 E HN 0.333 nan 8.360 nan 0.000 0.458 138 A N 0.962 123.754 122.820 -0.045 0.000 1.873 138 A HA -0.138 4.179 4.320 -0.004 0.000 0.215 138 A C 2.380 179.923 177.584 -0.069 0.000 1.186 138 A CA 1.772 53.768 52.037 -0.069 0.000 0.616 138 A CB -0.827 18.116 19.000 -0.096 0.000 0.823 138 A HN 0.317 nan 8.150 nan 0.000 0.442 139 V N -1.883 117.983 119.914 -0.079 0.000 3.041 139 V HA 0.040 4.157 4.120 -0.004 0.000 0.260 139 V C 0.887 176.983 176.094 0.003 0.000 1.105 139 V CA 0.893 63.167 62.300 -0.045 0.000 1.125 139 V CB -0.891 30.915 31.823 -0.027 0.000 0.730 139 V HN 0.494 nan 8.190 nan 0.000 0.479 140 E N 1.933 122.137 120.200 0.007 0.000 2.606 140 E HA 0.158 4.506 4.350 -0.004 0.000 0.248 140 E C 1.314 177.916 176.600 0.003 0.000 1.005 140 E CA 1.037 57.446 56.400 0.015 0.000 0.946 140 E CB 0.019 29.725 29.700 0.011 0.000 0.928 140 E HN 0.879 nan 8.360 nan 0.000 0.494 141 G N 3.082 111.887 108.800 0.009 0.000 2.168 141 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.257 141 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.257 141 G C 0.268 175.163 174.900 -0.008 0.000 0.997 141 G CA 0.307 45.408 45.100 0.000 0.000 0.708 141 G HN 0.801 nan 8.290 nan 0.000 0.520 142 A N -0.284 122.532 122.820 -0.007 0.000 2.363 142 A HA 0.617 4.935 4.320 -0.004 0.000 0.270 142 A C 1.109 178.684 177.584 -0.015 0.000 1.121 142 A CA 0.411 52.438 52.037 -0.018 0.000 0.800 142 A CB 0.492 19.477 19.000 -0.023 0.000 1.052 142 A HN 0.189 nan 8.150 nan 0.000 0.493 143 D N 1.052 121.437 120.400 -0.026 0.000 2.213 143 D HA 0.089 4.727 4.640 -0.004 0.000 0.205 143 D C 0.162 176.445 176.300 -0.029 0.000 0.961 143 D CA 1.479 55.464 54.000 -0.025 0.000 0.853 143 D CB 0.245 41.026 40.800 -0.031 0.000 0.967 143 D HN 0.551 nan 8.370 nan 0.000 0.496 144 I N 0.833 121.376 120.570 -0.045 0.000 2.582 144 I HA 0.200 4.368 4.170 -0.004 0.000 0.292 144 I C -0.893 175.196 176.117 -0.047 0.000 1.066 144 I CA -0.787 60.479 61.300 -0.057 0.000 1.053 144 I CB 3.153 41.086 38.000 -0.113 0.000 1.241 144 I HN -0.397 nan 8.210 nan 0.000 0.421 145 V N 6.774 126.681 119.914 -0.011 0.000 2.448 145 V HA 0.503 4.621 4.120 -0.004 0.000 0.295 145 V C -0.240 175.891 176.094 0.061 0.000 1.025 145 V CA -0.448 61.867 62.300 0.026 0.000 0.859 145 V CB 1.987 33.859 31.823 0.081 0.000 0.988 145 V HN 0.454 nan 8.190 nan 0.000 0.431 146 I N 4.326 124.931 120.570 0.059 0.000 2.382 146 I HA 0.393 4.561 4.170 -0.004 0.000 0.286 146 I C 0.414 176.658 176.117 0.211 0.000 1.002 146 I CA -0.333 61.039 61.300 0.119 0.000 1.135 146 I CB 2.201 40.247 38.000 0.077 0.000 1.288 146 I HN 0.715 nan 8.210 nan 0.000 0.448 147 T N 2.667 117.372 114.554 0.251 0.000 2.845 147 T HA 0.264 4.612 4.350 -0.004 0.000 0.288 147 T C -0.675 174.199 174.700 0.290 0.000 0.980 147 T CA -0.533 61.734 62.100 0.279 0.000 1.071 147 T CB 1.512 70.588 68.868 0.347 0.000 0.941 147 T HN 0.643 nan 8.240 nan 0.000 0.487 148 W N 5.758 127.123 121.300 0.109 0.000 2.433 148 W HA 0.478 5.135 4.660 -0.005 0.000 0.288 148 W C -2.131 174.431 176.519 0.072 0.000 0.986 148 W CA -1.330 56.057 57.345 0.071 0.000 1.680 148 W CB 0.364 29.858 29.460 0.055 0.000 1.615 148 W HN 0.641 nan 8.180 nan 0.000 0.416 149 L N 7.398 128.587 121.223 -0.057 0.000 2.495 149 L HA 0.247 4.585 4.340 -0.004 0.000 0.248 149 L C -1.469 175.339 176.870 -0.104 0.000 1.229 149 L CA -1.484 53.365 54.840 0.015 0.000 0.942 149 L CB 1.314 43.434 42.059 0.102 0.000 1.242 149 L HN -0.029 nan 8.230 nan 0.000 0.484 150 P HA -0.158 nan 4.420 nan 0.000 0.219 150 P C 1.384 178.637 177.300 -0.078 0.000 1.146 150 P CA 1.189 64.181 63.100 -0.180 0.000 0.808 150 P CB 0.308 31.945 31.700 -0.106 0.000 0.779 151 K N -1.474 118.912 120.400 -0.023 0.000 2.063 151 K HA -0.078 4.240 4.320 -0.004 0.000 0.208 151 K C 1.708 178.299 176.600 -0.015 0.000 1.048 151 K CA 1.526 57.809 56.287 -0.007 0.000 0.928 151 K CB -0.811 31.698 32.500 0.016 0.000 0.713 151 K HN 0.204 nan 8.250 nan 0.000 0.442 152 G N 1.613 110.405 108.800 -0.012 0.000 2.212 152 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.266 152 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.266 152 G C -0.053 174.849 174.900 0.003 0.000 0.978 152 G CA 0.590 45.683 45.100 -0.011 0.000 0.632 152 G HN 0.494 nan 8.290 nan 0.000 0.537 153 N N 0.287 118.991 118.700 0.007 0.000 2.495 153 N HA 0.412 5.150 4.740 -0.004 0.000 0.280 153 N C 0.671 176.188 175.510 0.011 0.000 1.168 153 N CA 0.294 53.347 53.050 0.005 0.000 0.978 153 N CB 0.563 39.052 38.487 0.004 0.000 1.191 153 N HN 0.465 nan 8.380 nan 0.000 0.497 154 K N -0.814 119.586 120.400 -0.001 0.000 2.975 154 K HA -0.255 4.062 4.320 -0.004 0.000 0.257 154 K C 0.692 177.288 176.600 -0.006 0.000 1.005 154 K CA 0.806 57.090 56.287 -0.006 0.000 0.738 154 K CB -1.219 31.283 32.500 0.003 0.000 1.236 154 K HN 0.661 nan 8.250 nan 0.000 0.483 155 Q N -0.645 119.154 119.800 -0.002 0.000 2.123 155 Q HA -0.083 4.254 4.340 -0.004 0.000 0.199 155 Q C -0.998 174.955 176.000 -0.077 0.000 0.966 155 Q CA 1.141 56.951 55.803 0.013 0.000 0.845 155 Q CB -0.186 28.597 28.738 0.075 0.000 0.907 155 Q HN 0.366 nan 8.270 nan 0.000 0.439 156 P HA -0.164 nan 4.420 nan 0.000 0.216 156 P C 0.435 177.627 177.300 -0.180 0.000 1.150 156 P CA 1.360 64.348 63.100 -0.186 0.000 0.843 156 P CB 0.020 31.634 31.700 -0.143 0.000 0.787 157 D N -1.157 119.177 120.400 -0.110 0.000 2.123 157 D HA -0.038 4.599 4.640 -0.004 0.000 0.200 157 D C 2.018 178.266 176.300 -0.086 0.000 0.976 157 D CA 0.815 54.761 54.000 -0.089 0.000 0.831 157 D CB -0.603 40.170 40.800 -0.045 0.000 0.974 157 D HN 0.167 nan 8.370 nan 0.000 0.469 158 I N 0.628 121.169 120.570 -0.048 0.000 2.179 158 I HA -0.228 3.940 4.170 -0.004 0.000 0.242 158 I C 2.276 178.308 176.117 -0.141 0.000 1.088 158 I CA 0.840 62.153 61.300 0.022 0.000 1.357 158 I CB -0.104 37.973 38.000 0.128 0.000 1.051 158 I HN -0.056 nan 8.210 nan 0.000 0.409 159 I N 0.491 120.865 120.570 -0.326 0.000 2.315 159 I HA -0.271 3.897 4.170 -0.004 0.000 0.248 159 I C 2.546 178.180 176.117 -0.805 0.000 1.117 159 I CA 1.188 61.993 61.300 -0.826 0.000 1.404 159 I CB -0.306 37.270 38.000 -0.705 0.000 1.071 159 I HN 0.149 nan 8.210 nan 0.000 0.419 160 K N 1.081 121.211 120.400 -0.451 0.000 2.147 160 K HA -0.223 4.094 4.320 -0.004 0.000 0.205 160 K C 1.995 178.452 176.600 -0.238 0.000 1.049 160 K CA 1.362 57.461 56.287 -0.313 0.000 0.936 160 K CB 0.134 32.513 32.500 -0.203 0.000 0.722 160 K HN -0.039 nan 8.250 nan 0.000 0.446 161 K N -0.193 120.086 120.400 -0.202 0.000 2.211 161 K HA -0.100 4.218 4.320 -0.004 0.000 0.203 161 K C 1.470 178.093 176.600 0.039 0.000 1.050 161 K CA 1.251 57.511 56.287 -0.045 0.000 0.945 161 K CB -0.038 32.492 32.500 0.050 0.000 0.732 161 K HN 0.385 nan 8.250 nan 0.000 0.451 162 F N -3.426 116.544 119.950 0.034 0.000 2.746 162 F HA 0.510 5.034 4.527 -0.004 0.000 0.313 162 F C 1.504 177.346 175.800 0.070 0.000 1.095 162 F CA -0.156 57.877 58.000 0.055 0.000 1.224 162 F CB -0.582 38.462 39.000 0.074 0.000 1.060 162 F HN -0.142 nan 8.300 nan 0.000 0.584 163 A N 2.029 124.708 122.820 -0.235 0.000 1.896 163 A HA -0.347 3.971 4.320 -0.004 0.000 0.220 163 A C 1.965 179.610 177.584 0.103 0.000 1.206 163 A CA 2.549 54.565 52.037 -0.035 0.000 0.647 163 A CB -1.363 17.536 19.000 -0.168 0.000 0.828 163 A HN 0.606 nan 8.150 nan 0.000 0.455 164 D N -0.284 120.150 120.400 0.057 0.000 2.378 164 D HA 0.208 4.846 4.640 -0.004 0.000 0.227 164 D C 1.281 177.633 176.300 0.088 0.000 1.012 164 D CA 1.065 55.103 54.000 0.063 0.000 0.905 164 D CB -0.270 40.550 40.800 0.032 0.000 0.895 164 D HN 0.405 nan 8.370 nan 0.000 0.532 165 A N 0.180 123.080 122.820 0.133 0.000 2.195 165 A HA 0.251 4.568 4.320 -0.004 0.000 0.210 165 A C 1.199 178.862 177.584 0.131 0.000 1.165 165 A CA -0.371 51.742 52.037 0.127 0.000 0.806 165 A CB -0.249 18.836 19.000 0.142 0.000 0.847 165 A HN 0.250 nan 8.150 nan 0.000 0.482 166 I N 1.975 122.648 120.570 0.173 0.000 2.533 166 I HA 0.143 4.311 4.170 -0.004 0.000 0.284 166 I C -2.171 173.996 176.117 0.084 0.000 1.109 166 I CA -1.799 59.588 61.300 0.144 0.000 1.412 166 I CB 0.735 38.851 38.000 0.192 0.000 1.396 166 I HN 0.057 nan 8.210 nan 0.000 0.543 167 P HA -0.029 nan 4.420 nan 0.000 0.268 167 P C -0.360 176.958 177.300 0.029 0.000 1.208 167 P CA -0.271 62.850 63.100 0.035 0.000 0.777 167 P CB 0.435 32.148 31.700 0.022 0.000 0.875 168 E N 1.075 121.290 120.200 0.024 0.000 2.417 168 E HA 0.199 4.547 4.350 -0.004 0.000 0.261 168 E C 1.038 177.645 176.600 0.012 0.000 1.000 168 E CA 0.723 57.135 56.400 0.020 0.000 0.919 168 E CB -0.517 29.194 29.700 0.018 0.000 0.955 168 E HN 0.744 nan 8.360 nan 0.000 0.455 169 G N 2.753 111.558 108.800 0.008 0.000 2.168 169 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.257 169 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.257 169 G C 0.337 175.236 174.900 -0.002 0.000 0.997 169 G CA 0.174 45.276 45.100 0.004 0.000 0.708 169 G HN 0.812 nan 8.290 nan 0.000 0.520 170 A N -0.639 122.177 122.820 -0.006 0.000 2.406 170 A HA 0.639 4.956 4.320 -0.004 0.000 0.243 170 A C 0.711 178.282 177.584 -0.020 0.000 1.082 170 A CA 0.122 52.153 52.037 -0.009 0.000 0.786 170 A CB 0.346 19.345 19.000 -0.002 0.000 1.029 170 A HN 0.806 nan 8.150 nan 0.000 0.495 171 I N 1.269 121.831 120.570 -0.013 0.000 2.352 171 I HA 0.280 4.447 4.170 -0.004 0.000 0.290 171 I C -0.686 175.428 176.117 -0.005 0.000 1.036 171 I CA -0.070 61.228 61.300 -0.004 0.000 1.336 171 I CB 1.123 39.126 38.000 0.004 0.000 1.407 171 I HN 0.227 nan 8.210 nan 0.000 0.497 172 V N 5.272 125.181 119.914 -0.009 0.000 2.531 172 V HA 0.536 4.654 4.120 -0.004 0.000 0.301 172 V C 0.056 176.301 176.094 0.250 0.000 1.034 172 V CA -0.463 61.861 62.300 0.040 0.000 0.865 172 V CB 1.954 33.642 31.823 -0.225 0.000 0.995 172 V HN 0.862 nan 8.190 nan 0.000 0.424 173 T N 0.859 115.600 114.554 0.311 0.000 2.906 173 T HA 0.789 5.137 4.350 -0.004 0.000 0.295 173 T C -0.789 173.920 174.700 0.016 0.000 1.075 173 T CA -0.758 61.475 62.100 0.222 0.000 1.005 173 T CB 1.952 70.883 68.868 0.105 0.000 1.136 173 T HN 0.951 nan 8.240 nan 0.000 0.498 174 H N -0.369 118.445 119.070 -0.427 0.000 2.573 174 H HA 0.845 5.398 4.556 -0.004 0.000 0.351 174 H C 0.437 175.673 175.328 -0.153 0.000 1.163 174 H CA -0.928 54.790 56.048 -0.549 0.000 1.205 174 H CB 1.798 30.897 29.762 -1.105 0.000 1.605 174 H HN 0.774 nan 8.280 nan 0.000 0.525 175 A N 1.068 123.812 122.820 -0.126 0.000 2.358 175 A HA 0.355 4.673 4.320 -0.004 0.000 0.223 175 A C 0.126 177.320 177.584 -0.649 0.000 1.218 175 A CA 0.569 52.491 52.037 -0.192 0.000 0.942 175 A CB -0.445 18.697 19.000 0.236 0.000 1.005 175 A HN 1.014 nan 8.150 nan 0.000 0.514 176 C N -5.325 113.721 119.300 -0.424 0.000 3.307 176 C HA 0.740 5.198 4.460 -0.004 0.000 0.333 176 C C 0.873 175.767 174.990 -0.160 0.000 1.291 176 C CA 0.322 59.075 59.018 -0.442 0.000 1.273 176 C CB 0.870 28.149 27.740 -0.768 0.000 1.580 176 C HN 0.762 nan 8.230 nan 0.000 0.481 177 T N 0.216 114.732 114.554 -0.063 0.000 13.029 177 T HA -0.303 4.045 4.350 -0.004 0.000 0.417 177 T C 0.194 174.859 174.700 -0.059 0.000 1.457 177 T CA 1.706 63.769 62.100 -0.062 0.000 2.388 177 T CB -1.539 67.270 68.868 -0.097 0.000 2.799 177 T HN 1.379 nan 8.240 nan 0.000 0.661 178 I N 4.990 125.490 120.570 -0.116 0.000 2.441 178 I HA 0.325 4.493 4.170 -0.004 0.000 0.287 178 I C -2.315 173.626 176.117 -0.292 0.000 1.049 178 I CA -2.513 58.683 61.300 -0.173 0.000 1.381 178 I CB 1.416 39.324 38.000 -0.153 0.000 1.409 178 I HN 0.045 nan 8.210 nan 0.000 0.523 179 P HA 0.098 nan 4.420 nan 0.000 0.269 179 P C 0.413 177.607 177.300 -0.177 0.000 1.209 179 P CA -0.139 62.896 63.100 -0.110 0.000 0.776 179 P CB 0.574 32.253 31.700 -0.036 0.000 0.876 180 T N 0.369 114.902 114.554 -0.036 0.000 2.720 180 T HA -0.187 4.161 4.350 -0.004 0.000 0.268 180 T C 1.698 176.397 174.700 -0.000 0.000 1.037 180 T CA 2.411 64.576 62.100 0.107 0.000 1.144 180 T CB -1.166 67.933 68.868 0.385 0.000 0.864 180 T HN 0.618 nan 8.240 nan 0.000 0.444 181 T N 1.304 115.855 114.554 -0.006 0.000 2.684 181 T HA -0.110 4.237 4.350 -0.004 0.000 0.267 181 T C 1.884 176.508 174.700 -0.126 0.000 1.036 181 T CA 0.995 63.033 62.100 -0.104 0.000 1.148 181 T CB -0.283 68.629 68.868 0.073 0.000 0.863 181 T HN 0.339 nan 8.240 nan 0.000 0.436 182 K N -0.120 120.253 120.400 -0.045 0.000 2.057 182 K HA 0.055 4.373 4.320 -0.004 0.000 0.206 182 K C 2.022 178.625 176.600 0.005 0.000 1.050 182 K CA 1.090 57.359 56.287 -0.029 0.000 0.935 182 K CB -0.393 32.095 32.500 -0.021 0.000 0.715 182 K HN 0.338 nan 8.250 nan 0.000 0.439 183 F N 1.905 121.771 119.950 -0.139 0.000 2.102 183 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 183 F C 2.204 178.057 175.800 0.088 0.000 1.105 183 F CA 1.411 59.389 58.000 -0.036 0.000 1.239 183 F CB -0.424 38.535 39.000 -0.068 0.000 0.991 183 F HN -0.026 nan 8.300 nan 0.000 0.474 184 A N 0.101 122.901 122.820 -0.033 0.000 1.933 184 A HA -0.225 4.092 4.320 -0.004 0.000 0.218 184 A C 2.367 179.885 177.584 -0.110 0.000 1.175 184 A CA 1.752 53.680 52.037 -0.181 0.000 0.628 184 A CB -0.797 17.728 19.000 -0.791 0.000 0.814 184 A HN 0.360 nan 8.150 nan 0.000 0.444 185 K N -0.192 120.125 120.400 -0.139 0.000 2.148 185 K HA -0.060 4.258 4.320 -0.004 0.000 0.204 185 K C 1.823 178.352 176.600 -0.119 0.000 1.050 185 K CA 1.226 57.459 56.287 -0.090 0.000 0.942 185 K CB -0.339 32.117 32.500 -0.072 0.000 0.724 185 K HN 0.568 nan 8.250 nan 0.000 0.446 186 I N 0.291 120.738 120.570 -0.206 0.000 2.208 186 I HA -0.301 3.867 4.170 -0.004 0.000 0.245 186 I C 1.922 177.759 176.117 -0.467 0.000 1.097 186 I CA 1.480 62.553 61.300 -0.377 0.000 1.363 186 I CB -0.270 37.398 38.000 -0.554 0.000 1.051 186 I HN 0.041 nan 8.210 nan 0.000 0.413 187 F N 0.611 120.408 119.950 -0.255 0.000 2.234 187 F HA -0.094 4.430 4.527 -0.004 0.000 0.296 187 F C 2.503 178.231 175.800 -0.119 0.000 1.089 187 F CA 1.088 58.968 58.000 -0.200 0.000 1.343 187 F CB -0.455 38.409 39.000 -0.226 0.000 1.040 187 F HN -0.103 nan 8.300 nan 0.000 0.498 188 K N 0.564 121.007 120.400 0.071 0.000 2.032 188 K HA -0.207 4.110 4.320 -0.004 0.000 0.209 188 K C 1.528 178.129 176.600 0.002 0.000 1.048 188 K CA 2.065 58.378 56.287 0.045 0.000 0.927 188 K CB -0.222 32.303 32.500 0.042 0.000 0.712 188 K HN 0.073 nan 8.250 nan 0.000 0.441 189 D N 0.737 121.112 120.400 -0.042 0.000 2.178 189 D HA -0.125 4.513 4.640 -0.004 0.000 0.201 189 D C 1.537 177.797 176.300 -0.066 0.000 0.980 189 D CA 0.886 54.850 54.000 -0.059 0.000 0.842 189 D CB 0.012 40.759 40.800 -0.087 0.000 0.948 189 D HN 0.264 nan 8.370 nan 0.000 0.472 190 L N -0.126 121.043 121.223 -0.089 0.000 2.627 190 L HA 0.151 4.488 4.340 -0.004 0.000 0.233 190 L C 1.083 177.938 176.870 -0.025 0.000 1.144 190 L CA 0.026 54.818 54.840 -0.081 0.000 0.892 190 L CB -0.418 41.559 42.059 -0.136 0.000 1.039 190 L HN 0.039 nan 8.230 nan 0.000 0.442 191 G N 1.163 109.959 108.800 -0.006 0.000 2.366 191 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.299 191 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.299 191 G C 0.365 175.287 174.900 0.036 0.000 1.020 191 G CA -0.019 45.090 45.100 0.015 0.000 1.026 191 G HN 0.294 nan 8.290 nan 0.000 0.512 192 R N -0.202 120.338 120.500 0.067 0.000 3.135 192 R HA 0.225 4.563 4.340 -0.004 0.000 0.343 192 R C 1.152 177.500 176.300 0.080 0.000 1.227 192 R CA -0.343 55.811 56.100 0.091 0.000 1.227 192 R CB 0.134 30.536 30.300 0.170 0.000 1.436 192 R HN 0.659 nan 8.270 nan 0.000 0.595 193 E N 0.692 120.929 120.200 0.061 0.000 2.472 193 E HA -0.150 4.197 4.350 -0.004 0.000 0.200 193 E C 1.086 177.713 176.600 0.045 0.000 1.046 193 E CA 0.945 57.380 56.400 0.059 0.000 0.871 193 E CB 0.293 30.026 29.700 0.054 0.000 0.806 193 E HN 0.432 nan 8.360 nan 0.000 0.533 194 D N 0.639 121.060 120.400 0.034 0.000 2.224 194 D HA -0.140 4.498 4.640 -0.004 0.000 0.205 194 D C 0.793 177.100 176.300 0.011 0.000 0.965 194 D CA 0.377 54.392 54.000 0.024 0.000 0.852 194 D CB -0.024 40.789 40.800 0.022 0.000 0.947 194 D HN 0.166 nan 8.370 nan 0.000 0.494 195 L N 1.342 122.560 121.223 -0.009 0.000 2.439 195 L HA 0.095 4.433 4.340 -0.004 0.000 0.269 195 L C 0.612 177.457 176.870 -0.041 0.000 1.179 195 L CA -0.282 54.521 54.840 -0.062 0.000 0.828 195 L CB 0.393 42.339 42.059 -0.189 0.000 1.106 195 L HN -0.103 nan 8.230 nan 0.000 0.467 196 N N 3.839 122.520 118.700 -0.031 0.000 2.469 196 N HA 0.261 4.999 4.740 -0.004 0.000 0.239 196 N C -0.622 174.902 175.510 0.023 0.000 1.053 196 N CA -0.333 52.728 53.050 0.018 0.000 0.937 196 N CB 1.101 39.605 38.487 0.029 0.000 1.163 196 N HN 0.292 nan 8.380 nan 0.000 0.509 197 I N 1.349 121.959 120.570 0.066 0.000 2.365 197 I HA 0.301 4.468 4.170 -0.004 0.000 0.291 197 I C 1.129 177.394 176.117 0.247 0.000 1.004 197 I CA 0.047 61.414 61.300 0.113 0.000 1.311 197 I CB 1.060 39.103 38.000 0.071 0.000 1.401 197 I HN 0.368 nan 8.210 nan 0.000 0.491 198 T N 4.013 118.736 114.554 0.281 0.000 2.627 198 T HA 0.603 4.951 4.350 -0.004 0.000 0.294 198 T C -0.907 173.917 174.700 0.206 0.000 1.230 198 T CA -0.183 62.074 62.100 0.262 0.000 1.084 198 T CB 1.218 70.201 68.868 0.193 0.000 1.693 198 T HN 0.676 nan 8.240 nan 0.000 0.465 199 S N -0.008 115.747 115.700 0.093 0.000 2.634 199 S HA 0.726 5.194 4.470 -0.004 0.000 0.296 199 S C -1.647 172.997 174.600 0.074 0.000 1.104 199 S CA -0.650 57.450 58.200 -0.166 0.000 0.920 199 S CB 1.784 64.820 63.200 -0.273 0.000 1.111 199 S HN 0.784 nan 8.310 nan 0.000 0.493 200 Y N 1.460 121.695 120.300 -0.108 0.000 2.490 200 Y HA 0.330 4.879 4.550 -0.003 0.000 0.346 200 Y C -0.482 175.509 175.900 0.152 0.000 1.023 200 Y CA -0.473 57.633 58.100 0.010 0.000 1.142 200 Y CB 0.142 38.573 38.460 -0.048 0.000 1.126 200 Y HN 0.963 nan 8.280 nan 0.000 0.647 201 H N 4.996 124.104 119.070 0.064 0.000 2.517 201 H HA 0.316 4.870 4.556 -0.004 0.000 0.317 201 H C -2.006 173.476 175.328 0.256 0.000 1.080 201 H CA -2.315 53.812 56.048 0.131 0.000 1.301 201 H CB 2.213 32.000 29.762 0.043 0.000 1.425 201 H HN 0.285 nan 8.280 nan 0.000 0.471 202 P HA -0.017 nan 4.420 nan 0.000 0.222 202 P C 0.759 178.356 177.300 0.494 0.000 1.153 202 P CA 1.482 64.860 63.100 0.463 0.000 0.798 202 P CB 0.388 32.311 31.700 0.372 0.000 0.796 203 G N 0.183 109.302 108.800 0.531 0.000 2.233 203 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.270 203 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.270 203 G C 0.320 175.291 174.900 0.119 0.000 1.011 203 G CA 0.332 45.516 45.100 0.139 0.000 0.762 203 G HN 0.810 nan 8.290 nan 0.000 0.511 204 C N -3.681 115.708 119.300 0.147 0.000 3.209 204 C HA 0.716 5.174 4.460 -0.004 0.000 0.353 204 C C 0.192 175.209 174.990 0.044 0.000 1.436 204 C CA -0.540 58.519 59.018 0.068 0.000 1.186 204 C CB 1.026 28.824 27.740 0.096 0.000 1.550 204 C HN 1.751 nan 8.230 nan 0.000 0.435 205 V N -1.038 118.851 119.914 -0.041 0.000 2.461 205 V HA 0.554 4.671 4.120 -0.004 0.000 0.275 205 V C -1.424 174.698 176.094 0.047 0.000 1.047 205 V CA -0.834 61.435 62.300 -0.051 0.000 0.955 205 V CB 0.473 32.107 31.823 -0.315 0.000 0.988 205 V HN 0.827 nan 8.190 nan 0.000 0.471 206 P HA -0.165 nan 4.420 nan 0.000 0.219 206 P C 1.380 178.727 177.300 0.078 0.000 1.146 206 P CA 1.510 64.661 63.100 0.085 0.000 0.808 206 P CB 0.127 31.771 31.700 -0.094 0.000 0.779 207 E N -0.375 119.855 120.200 0.051 0.000 2.409 207 E HA -0.154 4.193 4.350 -0.004 0.000 0.198 207 E C 1.770 178.385 176.600 0.026 0.000 1.024 207 E CA 0.797 57.231 56.400 0.058 0.000 0.861 207 E CB -0.754 28.983 29.700 0.061 0.000 0.788 207 E HN 0.320 nan 8.360 nan 0.000 0.521 208 M N -0.028 119.583 119.600 0.018 0.000 2.557 208 M HA 0.136 4.613 4.480 -0.004 0.000 0.262 208 M C 0.146 176.482 176.300 0.060 0.000 1.168 208 M CA 0.707 56.023 55.300 0.025 0.000 1.194 208 M CB 0.678 33.276 32.600 -0.003 0.000 1.311 208 M HN -0.223 nan 8.290 nan 0.000 0.489 209 K N 0.287 120.732 120.400 0.075 0.000 2.371 209 K HA 0.476 4.794 4.320 -0.004 0.000 0.251 209 K C -0.783 175.881 176.600 0.107 0.000 0.934 209 K CA -0.653 55.689 56.287 0.091 0.000 0.798 209 K CB 2.022 34.584 32.500 0.103 0.000 1.204 209 K HN 0.228 nan 8.250 nan 0.000 0.427 210 G N 2.836 111.689 108.800 0.088 0.000 2.546 210 G HA2 0.278 4.236 3.960 -0.004 0.000 0.320 210 G HA3 0.278 4.236 3.960 -0.004 0.000 0.320 210 G C -0.730 174.201 174.900 0.053 0.000 0.984 210 G CA -0.011 45.129 45.100 0.068 0.000 1.183 210 G HN 0.587 nan 8.290 nan 0.000 0.443 211 Q N -0.281 119.560 119.800 0.068 0.000 2.594 211 Q HA 0.676 5.013 4.340 -0.004 0.000 0.278 211 Q C -2.293 173.712 176.000 0.008 0.000 0.961 211 Q CA -1.083 54.746 55.803 0.042 0.000 0.844 211 Q CB 2.349 31.230 28.738 0.238 0.000 1.475 211 Q HN 0.451 nan 8.270 nan 0.000 0.389 212 V N 1.318 121.134 119.914 -0.165 0.000 3.048 212 V HA 0.628 4.745 4.120 -0.004 0.000 0.303 212 V C -2.188 173.776 176.094 -0.217 0.000 1.214 212 V CA -0.444 61.750 62.300 -0.178 0.000 0.984 212 V CB 2.399 33.869 31.823 -0.588 0.000 1.054 212 V HN 0.794 nan 8.190 nan 0.000 0.430 213 Y N 5.472 125.827 120.300 0.092 0.000 2.350 213 Y HA 0.699 5.247 4.550 -0.004 0.000 0.338 213 Y C 0.075 176.041 175.900 0.111 0.000 0.961 213 Y CA -0.621 57.575 58.100 0.161 0.000 1.100 213 Y CB 1.979 40.508 38.460 0.113 0.000 1.179 213 Y HN 0.442 nan 8.280 nan 0.000 0.454 214 I N 3.314 124.031 120.570 0.245 0.000 2.410 214 I HA 0.525 4.692 4.170 -0.004 0.000 0.286 214 I C -0.190 176.042 176.117 0.191 0.000 1.009 214 I CA -0.955 60.464 61.300 0.198 0.000 1.111 214 I CB 1.485 39.607 38.000 0.203 0.000 1.262 214 I HN 0.721 nan 8.210 nan 0.000 0.443 215 A N 6.429 129.361 122.820 0.187 0.000 2.488 215 A HA 0.308 4.626 4.320 -0.004 0.000 0.249 215 A C 0.001 177.689 177.584 0.173 0.000 1.083 215 A CA -0.026 52.130 52.037 0.198 0.000 0.768 215 A CB 0.138 19.294 19.000 0.260 0.000 1.017 215 A HN 0.732 nan 8.150 nan 0.000 0.496 216 E N 0.585 120.864 120.200 0.133 0.000 2.191 216 E HA 0.551 4.899 4.350 -0.004 0.000 0.274 216 E C 0.743 177.367 176.600 0.041 0.000 0.948 216 E CA 0.181 56.628 56.400 0.078 0.000 0.802 216 E CB 1.570 31.291 29.700 0.034 0.000 1.137 216 E HN 1.042 nan 8.360 nan 0.000 0.397 217 G N 1.804 110.585 108.800 -0.032 0.000 2.901 217 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.194 217 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.194 217 G C 0.081 174.697 174.900 -0.473 0.000 1.020 217 G CA -0.460 44.481 45.100 -0.265 0.000 0.787 217 G HN 0.515 nan 8.290 nan 0.000 0.477 218 Y N 1.363 121.707 120.300 0.072 0.000 2.675 218 Y HA 0.749 5.297 4.550 -0.004 0.000 0.248 218 Y C 0.881 176.816 175.900 0.058 0.000 1.161 218 Y CA 0.015 58.158 58.100 0.072 0.000 1.203 218 Y CB 1.191 39.714 38.460 0.104 0.000 1.262 218 Y HN 0.608 nan 8.280 nan 0.000 0.544 219 A N -0.013 122.893 122.820 0.142 0.000 2.539 219 A HA 0.655 4.973 4.320 -0.004 0.000 0.296 219 A C -0.113 177.503 177.584 0.053 0.000 1.073 219 A CA -0.581 51.515 52.037 0.099 0.000 0.700 219 A CB 0.668 19.733 19.000 0.109 0.000 1.296 219 A HN 0.123 nan 8.150 nan 0.000 0.405 220 S N 0.175 115.899 115.700 0.040 0.000 2.576 220 S HA 0.113 4.581 4.470 -0.004 0.000 0.272 220 S C 0.832 175.444 174.600 0.019 0.000 1.352 220 S CA 0.661 58.875 58.200 0.023 0.000 1.021 220 S CB 0.746 63.958 63.200 0.020 0.000 0.887 220 S HN 0.813 nan 8.310 nan 0.000 0.542 221 E N 0.674 120.877 120.200 0.007 0.000 2.130 221 E HA -0.209 4.139 4.350 -0.004 0.000 0.196 221 E C 1.619 178.222 176.600 0.006 0.000 0.998 221 E CA 1.544 57.944 56.400 -0.001 0.000 0.806 221 E CB -0.026 29.668 29.700 -0.010 0.000 0.738 221 E HN 0.717 nan 8.360 nan 0.000 0.459 222 E N 0.089 120.295 120.200 0.011 0.000 2.047 222 E HA -0.161 4.187 4.350 -0.004 0.000 0.191 222 E C 1.950 178.566 176.600 0.026 0.000 0.987 222 E CA 1.036 57.445 56.400 0.016 0.000 0.799 222 E CB -0.476 29.232 29.700 0.013 0.000 0.752 222 E HN 0.319 nan 8.360 nan 0.000 0.449 223 A N 1.285 124.122 122.820 0.029 0.000 1.877 223 A HA -0.146 4.172 4.320 -0.004 0.000 0.216 223 A C 2.662 180.280 177.584 0.056 0.000 1.186 223 A CA 1.643 53.703 52.037 0.038 0.000 0.620 223 A CB -0.833 18.189 19.000 0.037 0.000 0.822 223 A HN 0.131 nan 8.150 nan 0.000 0.443 224 V N 0.985 120.933 119.914 0.057 0.000 2.287 224 V HA -0.354 3.764 4.120 -0.004 0.000 0.248 224 V C 2.257 178.406 176.094 0.091 0.000 1.053 224 V CA 2.384 64.727 62.300 0.072 0.000 1.027 224 V CB -1.161 30.687 31.823 0.042 0.000 0.646 224 V HN 0.640 nan 8.190 nan 0.000 0.447 225 N N -0.262 118.473 118.700 0.058 0.000 2.084 225 N HA -0.249 4.489 4.740 -0.004 0.000 0.190 225 N C 1.986 177.571 175.510 0.126 0.000 1.030 225 N CA 1.491 54.593 53.050 0.087 0.000 0.849 225 N CB -0.192 38.319 38.487 0.040 0.000 1.012 225 N HN 0.481 nan 8.380 nan 0.000 0.423 226 K N 1.584 122.031 120.400 0.078 0.000 2.020 226 K HA -0.151 4.167 4.320 -0.004 0.000 0.212 226 K C 2.130 178.773 176.600 0.070 0.000 1.050 226 K CA 1.121 57.443 56.287 0.058 0.000 0.929 226 K CB -0.226 32.294 32.500 0.034 0.000 0.714 226 K HN 0.135 nan 8.250 nan 0.000 0.443 227 L N 0.232 121.510 121.223 0.091 0.000 2.056 227 L HA -0.201 4.137 4.340 -0.004 0.000 0.207 227 L C 2.428 179.385 176.870 0.146 0.000 1.078 227 L CA 1.511 56.414 54.840 0.106 0.000 0.749 227 L CB -0.428 41.711 42.059 0.134 0.000 0.901 227 L HN 0.357 nan 8.230 nan 0.000 0.433 228 Y N 1.075 121.392 120.300 0.030 0.000 2.128 228 Y HA -0.338 4.210 4.550 -0.005 0.000 0.284 228 Y C 2.468 178.353 175.900 -0.024 0.000 1.154 228 Y CA 2.148 60.245 58.100 -0.005 0.000 1.149 228 Y CB -0.070 38.381 38.460 -0.015 0.000 0.976 228 Y HN 0.173 nan 8.280 nan 0.000 0.505 229 E N 0.413 120.641 120.200 0.048 0.000 2.058 229 E HA -0.198 4.149 4.350 -0.004 0.000 0.194 229 E C 2.167 178.716 176.600 -0.086 0.000 0.997 229 E CA 1.888 58.257 56.400 -0.051 0.000 0.801 229 E CB -0.479 29.238 29.700 0.028 0.000 0.746 229 E HN 0.630 nan 8.360 nan 0.000 0.450 230 I N -0.297 120.253 120.570 -0.033 0.000 2.179 230 I HA -0.221 3.947 4.170 -0.004 0.000 0.242 230 I C 2.352 178.455 176.117 -0.023 0.000 1.088 230 I CA 1.340 62.623 61.300 -0.028 0.000 1.357 230 I CB -0.615 37.373 38.000 -0.020 0.000 1.051 230 I HN 0.211 nan 8.210 nan 0.000 0.409 231 G N 0.762 109.565 108.800 0.005 0.000 2.440 231 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.218 231 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.218 231 G C 1.725 176.498 174.900 -0.212 0.000 1.154 231 G CA 0.640 45.714 45.100 -0.042 0.000 0.767 231 G HN 0.311 nan 8.290 nan 0.000 0.552 232 K N -0.230 119.970 120.400 -0.333 0.000 2.103 232 K HA -0.010 4.307 4.320 -0.004 0.000 0.207 232 K C 2.419 178.901 176.600 -0.197 0.000 1.048 232 K CA 1.008 57.086 56.287 -0.348 0.000 0.930 232 K CB -0.196 32.041 32.500 -0.438 0.000 0.716 232 K HN 0.379 nan 8.250 nan 0.000 0.444 233 I N 0.342 120.830 120.570 -0.138 0.000 2.277 233 I HA -0.178 3.989 4.170 -0.004 0.000 0.243 233 I C 2.460 178.546 176.117 -0.051 0.000 1.094 233 I CA 0.837 62.089 61.300 -0.081 0.000 1.393 233 I CB -0.241 37.724 38.000 -0.059 0.000 1.078 233 I HN 0.081 nan 8.210 nan 0.000 0.417 234 A N 0.603 123.402 122.820 -0.036 0.000 1.897 234 A HA -0.070 4.247 4.320 -0.004 0.000 0.215 234 A C 2.310 179.895 177.584 0.003 0.000 1.181 234 A CA 1.215 53.254 52.037 0.004 0.000 0.620 234 A CB -0.217 18.809 19.000 0.043 0.000 0.821 234 A HN 0.255 nan 8.150 nan 0.000 0.443 235 R N -2.207 118.263 120.500 -0.049 0.000 2.282 235 R HA 0.204 4.541 4.340 -0.004 0.000 0.195 235 R C 1.472 177.731 176.300 -0.069 0.000 0.909 235 R CA 0.887 56.953 56.100 -0.056 0.000 1.039 235 R CB 0.282 30.494 30.300 -0.147 0.000 1.015 235 R HN 0.711 nan 8.270 nan 0.000 0.513 236 G N 1.395 110.134 108.800 -0.102 0.000 2.299 236 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.237 236 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.237 236 G C 0.217 175.015 174.900 -0.169 0.000 1.027 236 G CA 0.211 45.249 45.100 -0.103 0.000 0.619 236 G HN 0.265 nan 8.290 nan 0.000 0.513 237 K N 0.056 120.312 120.400 -0.240 0.000 2.543 237 K HA 0.683 5.001 4.320 -0.004 0.000 0.255 237 K C -0.826 175.421 176.600 -0.588 0.000 0.934 237 K CA -0.006 56.039 56.287 -0.403 0.000 0.810 237 K CB 2.270 34.577 32.500 -0.321 0.000 1.315 237 K HN 0.850 nan 8.250 nan 0.000 0.433 238 A N 2.854 125.185 122.820 -0.816 0.000 2.435 238 A HA 0.888 5.206 4.320 -0.004 0.000 0.304 238 A C -1.587 175.510 177.584 -0.812 0.000 1.064 238 A CA -0.616 50.967 52.037 -0.757 0.000 0.727 238 A CB 0.770 19.380 19.000 -0.651 0.000 1.284 238 A HN 0.532 nan 8.150 nan 0.000 0.415 239 F N 0.641 120.500 119.950 -0.150 0.000 2.565 239 F HA 0.532 5.058 4.527 -0.002 0.000 0.313 239 F C 0.319 176.169 175.800 0.083 0.000 1.091 239 F CA -0.515 57.463 58.000 -0.036 0.000 0.915 239 F CB 2.564 41.396 39.000 -0.279 0.000 1.208 239 F HN 0.435 nan 8.300 nan 0.000 0.453 240 K N 3.897 124.452 120.400 0.259 0.000 2.164 240 K HA 0.844 5.162 4.320 -0.004 0.000 0.258 240 K C -0.697 176.005 176.600 0.170 0.000 0.951 240 K CA -0.802 55.577 56.287 0.154 0.000 0.844 240 K CB 2.212 34.698 32.500 -0.024 0.000 1.099 240 K HN 0.788 nan 8.250 nan 0.000 0.435 241 M N -0.447 119.248 119.600 0.158 0.000 2.682 241 M HA 0.472 4.950 4.480 -0.004 0.000 0.272 241 M C -2.994 173.367 176.300 0.102 0.000 1.232 241 M CA -2.334 53.042 55.300 0.127 0.000 0.849 241 M CB 1.960 34.651 32.600 0.152 0.000 1.695 241 M HN 0.116 nan 8.290 nan 0.000 0.481 242 P HA 0.119 nan 4.420 nan 0.000 0.265 242 P C 0.204 177.567 177.300 0.104 0.000 1.193 242 P CA 0.371 63.510 63.100 0.065 0.000 0.765 242 P CB 0.664 32.386 31.700 0.037 0.000 0.823 243 A N 4.237 127.146 122.820 0.149 0.000 1.978 243 A HA -0.236 4.081 4.320 -0.004 0.000 0.220 243 A C 1.703 179.405 177.584 0.196 0.000 1.170 243 A CA 2.030 54.215 52.037 0.246 0.000 0.636 243 A CB -1.377 17.894 19.000 0.452 0.000 0.810 243 A HN 0.793 nan 8.150 nan 0.000 0.448 244 N N -0.626 118.160 118.700 0.143 0.000 2.515 244 N HA 0.064 4.801 4.740 -0.004 0.000 0.185 244 N C 1.195 176.729 175.510 0.040 0.000 1.109 244 N CA 0.564 53.672 53.050 0.097 0.000 0.903 244 N CB -0.164 38.371 38.487 0.080 0.000 0.969 244 N HN 0.477 nan 8.380 nan 0.000 0.450 245 L N 0.143 121.384 121.223 0.030 0.000 2.585 245 L HA 0.184 4.522 4.340 -0.004 0.000 0.226 245 L C 1.923 178.766 176.870 -0.045 0.000 1.113 245 L CA -0.241 54.586 54.840 -0.021 0.000 0.876 245 L CB -0.010 42.031 42.059 -0.031 0.000 1.072 245 L HN 0.136 nan 8.230 nan 0.000 0.468 246 I N 0.902 121.476 120.570 0.006 0.000 2.099 246 I HA -0.206 3.962 4.170 -0.004 0.000 0.239 246 I C 2.586 178.621 176.117 -0.137 0.000 1.066 246 I CA 2.060 63.339 61.300 -0.035 0.000 1.324 246 I CB -1.448 36.616 38.000 0.108 0.000 1.037 246 I HN 0.264 nan 8.210 nan 0.000 0.401 247 G N 1.583 110.358 108.800 -0.041 0.000 2.433 247 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.216 247 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.216 247 G C -0.477 174.346 174.900 -0.129 0.000 1.186 247 G CA 0.599 45.655 45.100 -0.074 0.000 0.779 247 G HN 0.291 nan 8.290 nan 0.000 0.543 248 P HA -0.073 nan 4.420 nan 0.000 0.216 248 P C 2.043 179.249 177.300 -0.157 0.000 1.153 248 P CA 1.043 64.071 63.100 -0.120 0.000 0.858 248 P CB -0.058 31.578 31.700 -0.106 0.000 0.789 249 V N -1.748 118.048 119.914 -0.196 0.000 2.649 249 V HA -0.144 3.974 4.120 -0.004 0.000 0.248 249 V C 2.219 178.100 176.094 -0.355 0.000 1.054 249 V CA 1.742 63.895 62.300 -0.246 0.000 1.073 249 V CB -0.817 30.861 31.823 -0.241 0.000 0.699 249 V HN 0.187 nan 8.190 nan 0.000 0.463 250 C N -1.741 117.280 119.300 -0.464 0.000 2.609 250 C HA 0.196 4.654 4.460 -0.004 0.000 0.305 250 C C 1.167 175.895 174.990 -0.436 0.000 1.319 250 C CA -0.602 58.023 59.018 -0.656 0.000 1.793 250 C CB -0.181 26.862 27.740 -1.162 0.000 2.260 250 C HN 0.467 nan 8.230 nan 0.000 0.535 251 D N 0.428 120.647 120.400 -0.302 0.000 2.380 251 D HA 0.118 4.756 4.640 -0.004 0.000 0.254 251 D C 1.125 177.382 176.300 -0.070 0.000 1.288 251 D CA 0.021 53.992 54.000 -0.048 0.000 1.008 251 D CB 0.267 41.069 40.800 0.005 0.000 1.099 251 D HN 0.203 nan 8.370 nan 0.000 0.537 252 M N 0.140 119.711 119.600 -0.049 0.000 2.267 252 M HA -0.143 4.334 4.480 -0.004 0.000 0.263 252 M C 2.240 178.497 176.300 -0.072 0.000 1.063 252 M CA 1.009 56.271 55.300 -0.063 0.000 1.090 252 M CB -0.383 32.182 32.600 -0.059 0.000 1.392 252 M HN 0.464 nan 8.290 nan 0.000 0.422 253 C N -0.135 119.121 119.300 -0.075 0.000 2.460 253 C HA -0.018 4.439 4.460 -0.004 0.000 0.291 253 C C 2.817 177.750 174.990 -0.094 0.000 1.493 253 C CA 0.309 59.278 59.018 -0.083 0.000 1.748 253 C CB -2.252 25.439 27.740 -0.082 0.000 1.656 253 C HN 0.643 nan 8.230 nan 0.000 0.576 254 S N 2.396 118.032 115.700 -0.106 0.000 2.402 254 S HA -0.152 4.316 4.470 -0.004 0.000 0.233 254 S C 2.040 176.590 174.600 -0.082 0.000 1.030 254 S CA 1.543 59.675 58.200 -0.113 0.000 1.003 254 S CB -0.767 62.352 63.200 -0.136 0.000 0.813 254 S HN 1.006 nan 8.310 nan 0.000 0.477 255 A N 1.283 124.059 122.820 -0.074 0.000 1.933 255 A HA 0.083 4.401 4.320 -0.004 0.000 0.218 255 A C 2.402 179.951 177.584 -0.059 0.000 1.175 255 A CA 1.617 53.618 52.037 -0.060 0.000 0.628 255 A CB -0.945 18.021 19.000 -0.057 0.000 0.814 255 A HN 0.479 nan 8.150 nan 0.000 0.444 256 V N -0.509 119.363 119.914 -0.071 0.000 2.323 256 V HA -0.186 3.932 4.120 -0.004 0.000 0.244 256 V C 2.719 178.771 176.094 -0.070 0.000 1.041 256 V CA 2.339 64.593 62.300 -0.078 0.000 1.025 256 V CB -1.330 30.435 31.823 -0.098 0.000 0.656 256 V HN 0.583 nan 8.190 nan 0.000 0.451 257 T N 0.877 115.386 114.554 -0.075 0.000 2.665 257 T HA -0.263 4.084 4.350 -0.004 0.000 0.268 257 T C 2.056 176.758 174.700 0.004 0.000 1.035 257 T CA 1.952 64.014 62.100 -0.063 0.000 1.151 257 T CB -0.529 68.287 68.868 -0.087 0.000 0.862 257 T HN 0.568 nan 8.240 nan 0.000 0.438 258 A N 1.735 124.557 122.820 0.003 0.000 1.877 258 A HA -0.137 4.180 4.320 -0.004 0.000 0.216 258 A C 2.669 180.272 177.584 0.030 0.000 1.186 258 A CA 2.374 54.431 52.037 0.033 0.000 0.620 258 A CB -1.304 17.690 19.000 -0.009 0.000 0.822 258 A HN 0.663 nan 8.150 nan 0.000 0.443 259 T N -2.354 112.198 114.554 -0.003 0.000 2.737 259 T HA -0.098 4.249 4.350 -0.004 0.000 0.265 259 T C 1.732 176.432 174.700 -0.001 0.000 1.038 259 T CA 1.480 63.572 62.100 -0.013 0.000 1.144 259 T CB -0.929 67.918 68.868 -0.034 0.000 0.866 259 T HN 0.066 nan 8.240 nan 0.000 0.434 260 V N 0.568 120.479 119.914 -0.005 0.000 2.287 260 V HA -0.155 3.962 4.120 -0.004 0.000 0.248 260 V C 2.441 178.585 176.094 0.083 0.000 1.053 260 V CA 1.749 64.047 62.300 -0.002 0.000 1.027 260 V CB -1.016 30.781 31.823 -0.043 0.000 0.646 260 V HN 0.437 nan 8.190 nan 0.000 0.447 261 Y N 1.254 121.520 120.300 -0.056 0.000 2.181 261 Y HA -0.208 4.341 4.550 -0.002 0.000 0.288 261 Y C 2.468 178.351 175.900 -0.029 0.000 1.146 261 Y CA 1.056 59.132 58.100 -0.040 0.000 1.164 261 Y CB -1.009 37.425 38.460 -0.043 0.000 0.982 261 Y HN 0.186 nan 8.280 nan 0.000 0.515 262 A N -0.253 122.600 122.820 0.055 0.000 1.908 262 A HA -0.133 4.185 4.320 -0.004 0.000 0.218 262 A C 2.630 180.206 177.584 -0.014 0.000 1.181 262 A CA 1.879 53.888 52.037 -0.047 0.000 0.627 262 A CB -1.539 17.434 19.000 -0.044 0.000 0.818 262 A HN 0.508 nan 8.150 nan 0.000 0.445 263 G N -0.308 108.499 108.800 0.011 0.000 2.418 263 G HA2 -0.165 3.792 3.960 -0.004 0.000 0.217 263 G HA3 -0.165 3.792 3.960 -0.004 0.000 0.217 263 G C 1.579 176.511 174.900 0.052 0.000 1.158 263 G CA 1.037 46.142 45.100 0.008 0.000 0.771 263 G HN 0.427 nan 8.290 nan 0.000 0.545 264 L N -0.231 121.040 121.223 0.079 0.000 2.017 264 L HA -0.014 4.324 4.340 -0.004 0.000 0.208 264 L C 2.953 179.929 176.870 0.177 0.000 1.073 264 L CA 0.641 55.568 54.840 0.144 0.000 0.745 264 L CB -0.398 41.761 42.059 0.165 0.000 0.894 264 L HN 0.195 nan 8.230 nan 0.000 0.432 265 L N -0.539 120.737 121.223 0.089 0.000 2.017 265 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 265 L C 2.857 179.733 176.870 0.010 0.000 1.073 265 L CA 1.323 56.169 54.840 0.011 0.000 0.745 265 L CB -0.728 41.248 42.059 -0.137 0.000 0.894 265 L HN 0.235 nan 8.230 nan 0.000 0.432 266 A N -0.731 122.091 122.820 0.004 0.000 1.898 266 A HA -0.282 4.036 4.320 -0.004 0.000 0.216 266 A C 2.216 179.796 177.584 -0.006 0.000 1.181 266 A CA 1.643 53.669 52.037 -0.018 0.000 0.620 266 A CB -0.942 18.037 19.000 -0.034 0.000 0.819 266 A HN 0.516 nan 8.150 nan 0.000 0.442 267 Y N 0.621 120.874 120.300 -0.078 0.000 2.128 267 Y HA -0.255 4.290 4.550 -0.007 0.000 0.284 267 Y C 2.507 178.388 175.900 -0.031 0.000 1.154 267 Y CA 2.338 60.393 58.100 -0.074 0.000 1.149 267 Y CB -0.352 38.078 38.460 -0.052 0.000 0.976 267 Y HN 0.280 nan 8.280 nan 0.000 0.505 268 R N 0.682 121.153 120.500 -0.050 0.000 2.094 268 R HA -0.218 4.119 4.340 -0.004 0.000 0.239 268 R C 1.564 177.785 176.300 -0.132 0.000 1.137 268 R CA 2.481 58.507 56.100 -0.124 0.000 0.943 268 R CB -0.835 29.488 30.300 0.038 0.000 0.850 268 R HN 0.424 nan 8.270 nan 0.000 0.433 269 D N 0.280 120.634 120.400 -0.076 0.000 2.117 269 D HA -0.081 4.557 4.640 -0.004 0.000 0.197 269 D C 1.825 178.090 176.300 -0.059 0.000 0.987 269 D CA 1.595 55.563 54.000 -0.054 0.000 0.829 269 D CB -0.354 40.422 40.800 -0.040 0.000 0.961 269 D HN 0.405 nan 8.370 nan 0.000 0.460 270 A N 0.439 123.193 122.820 -0.110 0.000 1.883 270 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 270 A C 2.504 180.094 177.584 0.010 0.000 1.186 270 A CA 1.587 53.568 52.037 -0.093 0.000 0.624 270 A CB -0.804 17.983 19.000 -0.355 0.000 0.822 270 A HN 0.163 nan 8.150 nan 0.000 0.444 271 V N 0.166 119.996 119.914 -0.140 0.000 2.323 271 V HA -0.177 3.940 4.120 -0.004 0.000 0.244 271 V C 2.959 179.046 176.094 -0.012 0.000 1.041 271 V CA 2.387 64.641 62.300 -0.077 0.000 1.025 271 V CB -1.109 30.545 31.823 -0.281 0.000 0.656 271 V HN 0.849 nan 8.190 nan 0.000 0.451 272 T N -2.048 112.482 114.554 -0.041 0.000 2.937 272 T HA -0.047 4.301 4.350 -0.004 0.000 0.260 272 T C 1.793 176.491 174.700 -0.003 0.000 1.051 272 T CA 0.880 62.974 62.100 -0.010 0.000 1.141 272 T CB -0.044 68.820 68.868 -0.007 0.000 0.879 272 T HN 0.395 nan 8.240 nan 0.000 0.459 273 K N 0.548 120.949 120.400 0.001 0.000 2.056 273 K HA 0.263 4.580 4.320 -0.004 0.000 0.205 273 K C 2.293 178.908 176.600 0.026 0.000 1.035 273 K CA 0.644 56.937 56.287 0.010 0.000 0.955 273 K CB -0.098 32.406 32.500 0.008 0.000 0.769 273 K HN 0.128 nan 8.250 nan 0.000 0.447 274 I N 1.545 122.153 120.570 0.063 0.000 2.202 274 I HA -0.197 3.971 4.170 -0.004 0.000 0.242 274 I C 2.149 178.294 176.117 0.048 0.000 1.091 274 I CA 1.687 63.041 61.300 0.089 0.000 1.368 274 I CB -0.895 37.241 38.000 0.227 0.000 1.058 274 I HN 0.171 nan 8.210 nan 0.000 0.410 275 L N 0.153 121.414 121.223 0.064 0.000 2.446 275 L HA 0.181 4.519 4.340 -0.004 0.000 0.219 275 L C 1.520 178.374 176.870 -0.027 0.000 1.116 275 L CA 0.654 55.501 54.840 0.011 0.000 0.844 275 L CB -0.572 41.515 42.059 0.047 0.000 0.970 275 L HN 0.491 nan 8.230 nan 0.000 0.457 276 G N 0.816 109.605 108.800 -0.018 0.000 2.160 276 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.251 276 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.251 276 G C 0.318 175.178 174.900 -0.067 0.000 1.008 276 G CA 0.189 45.267 45.100 -0.036 0.000 0.724 276 G HN 0.521 nan 8.290 nan 0.000 0.514 277 A N -0.043 122.733 122.820 -0.073 0.000 2.286 277 A HA 0.840 5.158 4.320 -0.004 0.000 0.286 277 A C -1.469 176.094 177.584 -0.035 0.000 1.097 277 A CA -1.175 50.775 52.037 -0.145 0.000 0.821 277 A CB 0.699 19.565 19.000 -0.223 0.000 1.076 277 A HN 0.188 nan 8.150 nan 0.000 0.490 278 P HA 0.278 nan 4.420 nan 0.000 0.272 278 P C 0.676 178.052 177.300 0.126 0.000 1.230 278 P CA 0.383 63.513 63.100 0.050 0.000 0.788 278 P CB 0.814 32.546 31.700 0.053 0.000 0.949 279 A N 1.780 124.653 122.820 0.087 0.000 1.933 279 A HA -0.225 4.092 4.320 -0.004 0.000 0.218 279 A C 1.934 179.586 177.584 0.113 0.000 1.175 279 A CA 2.205 54.295 52.037 0.089 0.000 0.628 279 A CB -1.539 17.497 19.000 0.060 0.000 0.814 279 A HN 0.645 nan 8.150 nan 0.000 0.444 280 D N -1.451 119.018 120.400 0.114 0.000 2.144 280 D HA -0.199 4.438 4.640 -0.004 0.000 0.199 280 D C 1.608 177.994 176.300 0.142 0.000 0.984 280 D CA 1.468 55.533 54.000 0.108 0.000 0.834 280 D CB -0.262 40.592 40.800 0.089 0.000 0.955 280 D HN 0.416 nan 8.370 nan 0.000 0.465 281 F N 0.914 120.883 119.950 0.033 0.000 2.075 281 F HA -0.071 4.453 4.527 -0.005 0.000 0.297 281 F C 2.184 178.026 175.800 0.071 0.000 1.113 281 F CA 1.838 59.862 58.000 0.041 0.000 1.218 281 F CB -0.616 38.399 39.000 0.024 0.000 0.984 281 F HN 0.036 nan 8.300 nan 0.000 0.472 282 A N -0.084 122.821 122.820 0.142 0.000 1.902 282 A HA -0.269 4.049 4.320 -0.004 0.000 0.217 282 A C 2.248 179.932 177.584 0.167 0.000 1.181 282 A CA 1.829 53.910 52.037 0.074 0.000 0.623 282 A CB -1.115 17.892 19.000 0.010 0.000 0.818 282 A HN 0.643 nan 8.150 nan 0.000 0.443 283 Q N -1.613 118.256 119.800 0.115 0.000 2.119 283 Q HA -0.154 4.184 4.340 -0.004 0.000 0.201 283 Q C 1.924 177.944 176.000 0.032 0.000 0.972 283 Q CA 1.588 57.448 55.803 0.095 0.000 0.847 283 Q CB -0.142 28.640 28.738 0.072 0.000 0.903 283 Q HN 0.492 nan 8.270 nan 0.000 0.433 284 M N -0.436 119.159 119.600 -0.007 0.000 2.254 284 M HA -0.078 4.400 4.480 -0.004 0.000 0.265 284 M C 1.971 178.228 176.300 -0.072 0.000 1.066 284 M CA 1.379 56.657 55.300 -0.036 0.000 1.123 284 M CB -0.635 31.945 32.600 -0.033 0.000 1.388 284 M HN 0.357 nan 8.290 nan 0.000 0.425 285 M N -0.783 118.749 119.600 -0.114 0.000 2.156 285 M HA -0.080 4.398 4.480 -0.004 0.000 0.264 285 M C 2.258 178.489 176.300 -0.116 0.000 1.067 285 M CA 1.464 56.693 55.300 -0.119 0.000 1.131 285 M CB -0.508 32.001 32.600 -0.151 0.000 1.368 285 M HN 0.268 nan 8.290 nan 0.000 0.416 286 A N 0.391 123.147 122.820 -0.107 0.000 1.933 286 A HA -0.244 4.074 4.320 -0.004 0.000 0.218 286 A C 1.675 179.190 177.584 -0.115 0.000 1.175 286 A CA 2.335 54.248 52.037 -0.206 0.000 0.628 286 A CB -0.945 17.958 19.000 -0.161 0.000 0.814 286 A HN 0.560 nan 8.150 nan 0.000 0.444 287 D N -0.728 119.636 120.400 -0.060 0.000 2.097 287 D HA -0.214 4.424 4.640 -0.004 0.000 0.195 287 D C 1.898 178.171 176.300 -0.046 0.000 0.989 287 D CA 1.659 55.635 54.000 -0.040 0.000 0.827 287 D CB -0.102 40.685 40.800 -0.022 0.000 0.966 287 D HN 0.458 nan 8.370 nan 0.000 0.456 288 E N -0.087 120.080 120.200 -0.055 0.000 2.072 288 E HA -0.075 4.272 4.350 -0.004 0.000 0.191 288 E C 1.886 178.452 176.600 -0.056 0.000 0.985 288 E CA 1.361 57.731 56.400 -0.049 0.000 0.801 288 E CB -0.524 29.145 29.700 -0.050 0.000 0.750 288 E HN 0.338 nan 8.360 nan 0.000 0.452 289 A N 0.579 123.348 122.820 -0.085 0.000 1.877 289 A HA -0.149 4.169 4.320 -0.004 0.000 0.216 289 A C 2.312 179.854 177.584 -0.071 0.000 1.186 289 A CA 1.514 53.495 52.037 -0.093 0.000 0.620 289 A CB -0.836 18.073 19.000 -0.151 0.000 0.822 289 A HN 0.346 nan 8.150 nan 0.000 0.443 290 L N -0.834 120.347 121.223 -0.071 0.000 2.017 290 L HA -0.183 4.154 4.340 -0.004 0.000 0.208 290 L C 2.854 179.736 176.870 0.021 0.000 1.073 290 L CA 1.847 56.664 54.840 -0.038 0.000 0.745 290 L CB -0.951 41.086 42.059 -0.038 0.000 0.894 290 L HN 0.363 nan 8.230 nan 0.000 0.432 291 T N -1.067 113.494 114.554 0.011 0.000 2.684 291 T HA -0.220 4.127 4.350 -0.004 0.000 0.267 291 T C 1.920 176.630 174.700 0.016 0.000 1.036 291 T CA 1.247 63.358 62.100 0.017 0.000 1.148 291 T CB -0.125 68.734 68.868 -0.014 0.000 0.863 291 T HN 0.302 nan 8.240 nan 0.000 0.436 292 Q N 0.100 119.897 119.800 -0.004 0.000 2.123 292 Q HA 0.074 4.412 4.340 -0.004 0.000 0.199 292 Q C 2.405 178.408 176.000 0.005 0.000 0.966 292 Q CA 0.833 56.631 55.803 -0.008 0.000 0.845 292 Q CB -0.572 28.153 28.738 -0.021 0.000 0.907 292 Q HN 0.457 nan 8.270 nan 0.000 0.439 293 I N 0.017 120.589 120.570 0.004 0.000 2.353 293 I HA -0.228 3.939 4.170 -0.004 0.000 0.248 293 I C 2.310 178.457 176.117 0.050 0.000 1.119 293 I CA 1.375 62.676 61.300 0.001 0.000 1.417 293 I CB -0.292 37.688 38.000 -0.034 0.000 1.078 293 I HN 0.260 nan 8.210 nan 0.000 0.421 294 H N -0.137 118.903 119.070 -0.050 0.000 2.321 294 H HA -0.160 4.394 4.556 -0.002 0.000 0.300 294 H C 1.857 177.162 175.328 -0.039 0.000 1.087 294 H CA 1.492 57.512 56.048 -0.046 0.000 1.319 294 H CB 0.218 29.952 29.762 -0.046 0.000 1.379 294 H HN 0.300 nan 8.280 nan 0.000 0.501 295 N N 0.655 119.394 118.700 0.066 0.000 2.244 295 N HA -0.138 4.600 4.740 -0.004 0.000 0.183 295 N C 2.035 177.548 175.510 0.004 0.000 1.016 295 N CA 0.689 53.727 53.050 -0.020 0.000 0.866 295 N CB -0.272 38.191 38.487 -0.039 0.000 0.980 295 N HN 0.403 nan 8.380 nan 0.000 0.430 296 L N 0.139 121.371 121.223 0.016 0.000 2.056 296 L HA -0.025 4.313 4.340 -0.004 0.000 0.207 296 L C 2.235 179.111 176.870 0.010 0.000 1.078 296 L CA 0.907 55.750 54.840 0.004 0.000 0.749 296 L CB -0.123 41.935 42.059 -0.003 0.000 0.901 296 L HN 0.161 nan 8.230 nan 0.000 0.433 297 M N -0.385 119.233 119.600 0.030 0.000 2.108 297 M HA -0.273 4.205 4.480 -0.004 0.000 0.261 297 M C 2.148 178.466 176.300 0.030 0.000 1.066 297 M CA 1.886 57.202 55.300 0.027 0.000 1.107 297 M CB -0.093 32.528 32.600 0.036 0.000 1.356 297 M HN 0.145 nan 8.290 nan 0.000 0.406 298 K N -0.142 120.285 120.400 0.045 0.000 2.097 298 K HA -0.149 4.168 4.320 -0.004 0.000 0.205 298 K C 1.788 178.386 176.600 -0.002 0.000 1.050 298 K CA 1.620 57.917 56.287 0.017 0.000 0.938 298 K CB -0.178 32.315 32.500 -0.012 0.000 0.718 298 K HN 0.545 nan 8.250 nan 0.000 0.442 299 E N 0.516 120.713 120.200 -0.006 0.000 2.107 299 E HA -0.103 4.245 4.350 -0.004 0.000 0.191 299 E C 1.778 178.374 176.600 -0.008 0.000 0.982 299 E CA 0.844 57.237 56.400 -0.011 0.000 0.809 299 E CB 0.262 29.954 29.700 -0.013 0.000 0.756 299 E HN 0.093 nan 8.360 nan 0.000 0.459 300 K N -0.457 119.940 120.400 -0.005 0.000 2.308 300 K HA 0.152 4.470 4.320 -0.004 0.000 0.197 300 K C 0.684 177.281 176.600 -0.005 0.000 1.049 300 K CA 0.736 57.019 56.287 -0.006 0.000 0.991 300 K CB 0.989 33.485 32.500 -0.006 0.000 0.836 300 K HN 0.186 nan 8.250 nan 0.000 0.500 301 G N 1.807 110.605 108.800 -0.004 0.000 2.777 301 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.686 301 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.686 301 G C 0.459 175.354 174.900 -0.009 0.000 1.177 301 G CA -0.187 44.910 45.100 -0.005 0.000 0.775 301 G HN 0.171 nan 8.290 nan 0.000 0.613 302 I N 1.490 122.053 120.570 -0.012 0.000 2.248 302 I HA -0.144 4.023 4.170 -0.004 0.000 0.248 302 I C 2.739 178.842 176.117 -0.024 0.000 1.107 302 I CA 2.607 63.893 61.300 -0.023 0.000 1.373 302 I CB -0.097 37.885 38.000 -0.030 0.000 1.055 302 I HN 0.961 nan 8.210 nan 0.000 0.418 303 A N 0.246 123.058 122.820 -0.015 0.000 2.125 303 A HA -0.139 4.178 4.320 -0.004 0.000 0.219 303 A C 1.545 179.126 177.584 -0.005 0.000 1.156 303 A CA 1.584 53.616 52.037 -0.008 0.000 0.671 303 A CB -0.388 18.610 19.000 -0.004 0.000 0.794 303 A HN 0.613 nan 8.150 nan 0.000 0.459 304 N N -1.426 117.269 118.700 -0.007 0.000 2.197 304 N HA 0.195 4.933 4.740 -0.004 0.000 0.228 304 N C 0.991 176.497 175.510 -0.007 0.000 1.212 304 N CA -0.013 53.034 53.050 -0.004 0.000 0.883 304 N CB 0.184 38.669 38.487 -0.003 0.000 1.107 304 N HN 0.434 nan 8.380 nan 0.000 0.519 305 M N 0.624 120.216 119.600 -0.014 0.000 2.144 305 M HA -0.154 4.323 4.480 -0.004 0.000 0.260 305 M C 1.271 177.563 176.300 -0.013 0.000 1.067 305 M CA 1.736 57.026 55.300 -0.018 0.000 1.095 305 M CB -0.277 32.303 32.600 -0.033 0.000 1.365 305 M HN -0.004 nan 8.290 nan 0.000 0.406 306 E N 0.404 120.600 120.200 -0.007 0.000 2.268 306 E HA -0.153 4.195 4.350 -0.004 0.000 0.195 306 E C 1.678 178.280 176.600 0.004 0.000 0.995 306 E CA 0.883 57.285 56.400 0.003 0.000 0.836 306 E CB -0.131 29.582 29.700 0.021 0.000 0.763 306 E HN 0.540 nan 8.360 nan 0.000 0.491 307 E N -0.012 120.189 120.200 0.002 0.000 2.150 307 E HA -0.100 4.248 4.350 -0.004 0.000 0.193 307 E C 1.827 178.426 176.600 -0.001 0.000 0.985 307 E CA 0.930 57.331 56.400 0.001 0.000 0.814 307 E CB 0.006 29.706 29.700 0.001 0.000 0.752 307 E HN 0.289 nan 8.360 nan 0.000 0.466 308 A N 0.377 123.195 122.820 -0.004 0.000 1.997 308 A HA 0.142 4.459 4.320 -0.004 0.000 0.212 308 A C 0.760 178.340 177.584 -0.006 0.000 1.178 308 A CA 0.162 52.196 52.037 -0.005 0.000 0.698 308 A CB 0.462 19.458 19.000 -0.007 0.000 0.842 308 A HN 0.164 nan 8.150 nan 0.000 0.458 309 L N 0.337 121.556 121.223 -0.007 0.000 2.491 309 L HA 0.426 4.763 4.340 -0.004 0.000 0.267 309 L C -1.521 175.347 176.870 -0.004 0.000 0.971 309 L CA -0.739 54.097 54.840 -0.007 0.000 0.857 309 L CB 1.663 43.714 42.059 -0.013 0.000 1.226 309 L HN 0.118 nan 8.230 nan 0.000 0.408 310 D N 6.557 126.959 120.400 0.002 0.000 2.434 310 D HA 0.158 4.795 4.640 -0.004 0.000 0.252 310 D C -1.731 174.575 176.300 0.010 0.000 1.185 310 D CA -1.542 52.464 54.000 0.009 0.000 0.886 310 D CB 1.717 42.523 40.800 0.010 0.000 1.148 310 D HN 0.391 nan 8.370 nan 0.000 0.483 311 P HA -0.141 nan 4.420 nan 0.000 0.218 311 P C 0.922 178.234 177.300 0.019 0.000 1.146 311 P CA 1.506 64.617 63.100 0.017 0.000 0.813 311 P CB 0.126 31.853 31.700 0.044 0.000 0.778 312 A N 0.065 122.898 122.820 0.023 0.000 2.024 312 A HA -0.124 4.194 4.320 -0.004 0.000 0.220 312 A C 2.280 179.872 177.584 0.012 0.000 1.164 312 A CA 1.800 53.848 52.037 0.018 0.000 0.643 312 A CB -1.486 17.524 19.000 0.017 0.000 0.806 312 A HN 0.214 nan 8.150 nan 0.000 0.451 313 A N -0.336 122.489 122.820 0.009 0.000 1.978 313 A HA -0.064 4.253 4.320 -0.004 0.000 0.220 313 A C 2.007 179.595 177.584 0.007 0.000 1.170 313 A CA 1.535 53.576 52.037 0.007 0.000 0.636 313 A CB -0.481 18.520 19.000 0.003 0.000 0.810 313 A HN 0.495 nan 8.150 nan 0.000 0.448 314 L N -0.983 120.243 121.223 0.005 0.000 2.492 314 L HA -0.024 4.314 4.340 -0.004 0.000 0.223 314 L C 1.964 178.841 176.870 0.010 0.000 1.132 314 L CA -0.137 54.706 54.840 0.004 0.000 0.850 314 L CB -0.239 41.817 42.059 -0.004 0.000 0.966 314 L HN 0.228 nan 8.230 nan 0.000 0.454 315 L N 0.058 121.288 121.223 0.012 0.000 2.127 315 L HA -0.123 4.215 4.340 -0.004 0.000 0.211 315 L C 2.302 179.183 176.870 0.018 0.000 1.089 315 L CA 1.898 56.747 54.840 0.015 0.000 0.757 315 L CB -1.310 40.757 42.059 0.015 0.000 0.899 315 L HN 0.223 nan 8.230 nan 0.000 0.434 316 G N -3.090 105.721 108.800 0.018 0.000 3.088 316 G HA2 0.040 3.998 3.960 -0.004 0.000 0.217 316 G HA3 0.040 3.998 3.960 -0.004 0.000 0.217 316 G C 1.317 176.232 174.900 0.025 0.000 1.159 316 G CA 0.840 45.952 45.100 0.020 0.000 0.760 316 G HN 0.455 nan 8.290 nan 0.000 0.550 317 T N -2.978 111.591 114.554 0.026 0.000 3.138 317 T HA 0.365 4.713 4.350 -0.004 0.000 0.245 317 T C 2.484 177.210 174.700 0.043 0.000 0.982 317 T CA 1.155 63.274 62.100 0.033 0.000 1.134 317 T CB -0.174 68.709 68.868 0.025 0.000 1.032 317 T HN 0.120 nan 8.240 nan 0.000 0.442 318 A N 3.079 125.919 122.820 0.033 0.000 2.121 318 A HA -0.038 4.280 4.320 -0.004 0.000 0.218 318 A C 2.088 179.698 177.584 0.044 0.000 1.154 318 A CA 1.623 53.681 52.037 0.035 0.000 0.679 318 A CB -0.914 18.093 19.000 0.013 0.000 0.795 318 A HN 0.768 nan 8.150 nan 0.000 0.458 319 D N 0.270 120.697 120.400 0.044 0.000 2.158 319 D HA -0.159 4.478 4.640 -0.004 0.000 0.197 319 D C 1.605 177.956 176.300 0.084 0.000 0.995 319 D CA 1.721 55.752 54.000 0.052 0.000 0.846 319 D CB -0.848 39.977 40.800 0.042 0.000 0.941 319 D HN 0.297 nan 8.370 nan 0.000 0.456 320 S N -0.621 115.138 115.700 0.097 0.000 2.507 320 S HA 0.038 4.506 4.470 -0.004 0.000 0.235 320 S C 1.569 176.322 174.600 0.255 0.000 0.988 320 S CA 0.443 58.728 58.200 0.142 0.000 0.944 320 S CB -0.057 63.211 63.200 0.113 0.000 0.762 320 S HN 0.245 nan 8.310 nan 0.000 0.526 321 M N 0.250 119.964 119.600 0.189 0.000 2.431 321 M HA 0.208 4.685 4.480 -0.004 0.000 0.237 321 M C 0.020 176.285 176.300 -0.058 0.000 1.130 321 M CA -0.075 55.306 55.300 0.135 0.000 1.002 321 M CB -0.841 31.792 32.600 0.056 0.000 1.524 321 M HN 0.137 nan 8.290 nan 0.000 0.482 322 C N 3.208 122.557 119.300 0.082 0.000 2.756 322 C HA 0.317 4.775 4.460 -0.004 0.000 0.504 322 C C 0.219 175.284 174.990 0.125 0.000 1.028 322 C CA -0.749 58.285 59.018 0.028 0.000 1.167 322 C CB -2.562 25.207 27.740 0.050 0.000 1.444 322 C HN 0.401 nan 8.230 nan 0.000 0.577 323 F N -1.158 118.804 119.950 0.019 0.000 2.662 323 F HA 0.859 5.385 4.527 -0.001 0.000 0.312 323 F C 0.599 176.404 175.800 0.008 0.000 1.113 323 F CA -0.260 57.747 58.000 0.012 0.000 0.951 323 F CB 0.210 39.216 39.000 0.010 0.000 1.344 323 F HN 0.573 nan 8.300 nan 0.000 0.462 324 G N 1.288 110.218 108.800 0.218 0.000 2.652 324 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.318 324 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.318 324 G C -1.663 173.225 174.900 -0.019 0.000 1.295 324 G CA 0.399 45.566 45.100 0.111 0.000 0.999 324 G HN 0.685 nan 8.290 nan 0.000 0.548 325 P HA 0.063 nan 4.420 nan 0.000 0.221 325 P C 1.949 179.190 177.300 -0.097 0.000 1.145 325 P CA 1.070 64.130 63.100 -0.068 0.000 0.795 325 P CB -0.092 31.568 31.700 -0.066 0.000 0.775 326 L N -1.712 119.406 121.223 -0.174 0.000 2.554 326 L HA 0.091 4.428 4.340 -0.004 0.000 0.226 326 L C 2.197 179.005 176.870 -0.103 0.000 1.137 326 L CA 0.293 55.037 54.840 -0.159 0.000 0.863 326 L CB -0.663 41.242 42.059 -0.257 0.000 0.985 326 L HN -0.055 nan 8.230 nan 0.000 0.451 327 A N 0.808 123.584 122.820 -0.074 0.000 2.019 327 A HA -0.192 4.126 4.320 -0.004 0.000 0.219 327 A C 2.129 179.703 177.584 -0.016 0.000 1.164 327 A CA 1.674 53.697 52.037 -0.024 0.000 0.644 327 A CB -0.170 18.836 19.000 0.010 0.000 0.805 327 A HN 0.620 nan 8.150 nan 0.000 0.449 328 E N -0.898 119.288 120.200 -0.023 0.000 2.079 328 E HA 0.027 4.375 4.350 -0.004 0.000 0.191 328 E C 1.840 178.428 176.600 -0.021 0.000 0.961 328 E CA 0.617 57.006 56.400 -0.018 0.000 0.823 328 E CB -0.445 29.244 29.700 -0.018 0.000 0.789 328 E HN 0.394 nan 8.360 nan 0.000 0.459 329 I N 1.570 122.122 120.570 -0.030 0.000 2.252 329 I HA -0.159 4.008 4.170 -0.004 0.000 0.245 329 I C 2.122 178.224 176.117 -0.025 0.000 1.102 329 I CA 1.082 62.366 61.300 -0.028 0.000 1.385 329 I CB -0.081 37.899 38.000 -0.033 0.000 1.064 329 I HN 0.171 nan 8.210 nan 0.000 0.414 330 L N 0.573 121.778 121.223 -0.030 0.000 2.027 330 L HA -0.082 4.255 4.340 -0.004 0.000 0.206 330 L C -0.295 176.568 176.870 -0.012 0.000 1.074 330 L CA 1.488 56.312 54.840 -0.025 0.000 0.745 330 L CB -1.603 40.435 42.059 -0.036 0.000 0.898 330 L HN 0.176 nan 8.230 nan 0.000 0.433 331 P HA -0.150 nan 4.420 nan 0.000 0.216 331 P C 1.504 178.805 177.300 0.000 0.000 1.153 331 P CA 1.626 64.726 63.100 0.001 0.000 0.858 331 P CB -0.017 31.685 31.700 0.003 0.000 0.789 332 T N -0.725 113.826 114.554 -0.004 0.000 2.708 332 T HA -0.140 4.208 4.350 -0.004 0.000 0.266 332 T C 1.891 176.591 174.700 0.000 0.000 1.037 332 T CA 1.649 63.748 62.100 -0.002 0.000 1.146 332 T CB -0.979 67.885 68.868 -0.007 0.000 0.865 332 T HN 0.047 nan 8.240 nan 0.000 0.435 333 A N 1.368 124.185 122.820 -0.006 0.000 1.883 333 A HA -0.013 4.305 4.320 -0.004 0.000 0.217 333 A C 2.305 179.892 177.584 0.005 0.000 1.186 333 A CA 1.267 53.300 52.037 -0.006 0.000 0.624 333 A CB -0.890 18.099 19.000 -0.018 0.000 0.822 333 A HN 0.485 nan 8.150 nan 0.000 0.444 334 L N -0.841 120.385 121.223 0.005 0.000 2.141 334 L HA -0.174 4.163 4.340 -0.004 0.000 0.209 334 L C 2.535 179.417 176.870 0.020 0.000 1.094 334 L CA 1.128 55.975 54.840 0.011 0.000 0.763 334 L CB -0.487 41.578 42.059 0.010 0.000 0.908 334 L HN 0.284 nan 8.230 nan 0.000 0.437 335 K N 0.114 120.525 120.400 0.017 0.000 2.032 335 K HA -0.132 4.185 4.320 -0.004 0.000 0.209 335 K C 2.126 178.748 176.600 0.036 0.000 1.048 335 K CA 1.160 57.458 56.287 0.019 0.000 0.927 335 K CB -0.585 31.922 32.500 0.012 0.000 0.712 335 K HN 0.163 nan 8.250 nan 0.000 0.441 336 V N 2.216 122.162 119.914 0.052 0.000 2.287 336 V HA -0.248 3.870 4.120 -0.004 0.000 0.248 336 V C 2.476 178.682 176.094 0.188 0.000 1.053 336 V CA 1.590 63.958 62.300 0.114 0.000 1.027 336 V CB -0.499 31.375 31.823 0.085 0.000 0.646 336 V HN 0.218 nan 8.190 nan 0.000 0.447 337 L N -0.461 120.823 121.223 0.102 0.000 2.046 337 L HA -0.196 4.141 4.340 -0.004 0.000 0.208 337 L C 2.586 179.512 176.870 0.093 0.000 1.077 337 L CA 1.868 56.765 54.840 0.095 0.000 0.747 337 L CB -0.723 41.358 42.059 0.036 0.000 0.896 337 L HN 0.383 nan 8.230 nan 0.000 0.432 338 E N 0.703 120.935 120.200 0.053 0.000 2.130 338 E HA -0.254 4.094 4.350 -0.004 0.000 0.196 338 E C 2.092 178.698 176.600 0.011 0.000 0.998 338 E CA 1.341 57.758 56.400 0.027 0.000 0.806 338 E CB 0.127 29.836 29.700 0.015 0.000 0.738 338 E HN 0.397 nan 8.360 nan 0.000 0.459 339 K N -0.803 119.597 120.400 -0.001 0.000 2.288 339 K HA -0.093 4.225 4.320 -0.004 0.000 0.201 339 K C 1.085 177.550 176.600 -0.224 0.000 1.048 339 K CA 0.804 57.028 56.287 -0.105 0.000 0.956 339 K CB 0.019 32.437 32.500 -0.136 0.000 0.746 339 K HN 0.243 nan 8.250 nan 0.000 0.461 340 H N 0.578 119.642 119.070 -0.010 0.000 2.520 340 H HA 0.054 4.606 4.556 -0.008 0.000 0.284 340 H C -0.365 174.958 175.328 -0.009 0.000 1.037 340 H CA -0.292 55.750 56.048 -0.010 0.000 1.168 340 H CB 0.199 29.953 29.762 -0.012 0.000 1.497 340 H HN 0.085 nan 8.280 nan 0.000 0.547 341 K N 0.643 121.080 120.400 0.062 0.000 2.518 341 K HA 0.061 4.378 4.320 -0.004 0.000 0.276 341 K C -0.306 176.312 176.600 0.029 0.000 0.974 341 K CA -0.226 56.085 56.287 0.039 0.000 0.986 341 K CB 0.773 33.284 32.500 0.019 0.000 0.901 341 K HN -0.137 nan 8.250 nan 0.000 0.497 342 V N 3.578 123.507 119.914 0.025 0.000 2.450 342 V HA -0.033 4.084 4.120 -0.004 0.000 0.281 342 V C 0.101 176.201 176.094 0.009 0.000 1.019 342 V CA -0.480 61.831 62.300 0.018 0.000 1.062 342 V CB 0.850 32.682 31.823 0.015 0.000 0.979 342 V HN 0.554 nan 8.190 nan 0.000 0.477 343 V N 6.494 126.411 119.914 0.005 0.000 2.364 343 V HA 0.169 4.286 4.120 -0.004 0.000 0.252 343 V C 0.613 176.708 176.094 0.001 0.000 1.075 343 V CA -0.113 62.187 62.300 -0.001 0.000 1.033 343 V CB -0.749 31.070 31.823 -0.006 0.000 1.116 343 V HN 0.893 nan 8.190 nan 0.000 0.488 344 E N 0.000 120.201 120.200 0.001 0.000 2.725 344 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 344 E CA 0.000 56.401 56.400 0.001 0.000 0.976 344 E CB 0.000 29.701 29.700 0.002 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440