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 2wcx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LXXXXXXXXX XXXXXMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVXXX DATA SEQUENCE XXGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.560 174.600 -0.066 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 1 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 2 M N 3.399 122.956 119.600 -0.071 0.000 2.269 2 M HA 0.168 4.647 4.480 -0.001 0.000 0.350 2 M C 1.944 178.122 176.300 -0.203 0.000 1.429 2 M CA 0.243 55.483 55.300 -0.100 0.000 1.063 2 M CB 0.212 32.773 32.600 -0.064 0.000 1.841 2 M HN 1.058 nan 8.290 nan 0.000 0.455 3 S N 3.307 118.817 115.700 -0.316 0.000 2.383 3 S HA -0.106 4.363 4.470 -0.001 0.000 0.229 3 S C 0.231 174.402 174.600 -0.715 0.000 1.030 3 S CA 0.971 58.860 58.200 -0.518 0.000 1.002 3 S CB -0.192 62.616 63.200 -0.653 0.000 0.829 3 S HN 0.652 nan 8.310 nan 0.000 0.467 4 Y N -0.132 119.990 120.300 -0.297 0.000 2.553 4 Y HA 0.584 5.134 4.550 -0.000 0.000 0.347 4 Y C -0.078 175.498 175.900 -0.540 0.000 1.019 4 Y CA -1.027 56.767 58.100 -0.509 0.000 1.032 4 Y CB 2.162 40.145 38.460 -0.795 0.000 1.284 4 Y HN -0.147 nan 8.280 nan 0.000 0.466 5 T N 1.303 115.584 114.554 -0.455 0.000 2.863 5 T HA 0.433 4.783 4.350 -0.001 0.000 0.285 5 T C -1.458 172.936 174.700 -0.509 0.000 1.009 5 T CA -0.795 61.097 62.100 -0.347 0.000 0.989 5 T CB 0.705 69.499 68.868 -0.122 0.000 1.004 5 T HN 0.461 nan 8.240 nan 0.000 0.455 6 W N 0.976 122.329 121.300 0.089 0.000 2.736 6 W HA 0.390 5.051 4.660 0.001 0.000 0.335 6 W C 1.447 177.994 176.519 0.047 0.000 1.059 6 W CA -0.956 56.426 57.345 0.060 0.000 1.226 6 W CB 1.253 30.733 29.460 0.033 0.000 1.416 6 W HN 0.786 nan 8.180 nan 0.000 0.505 7 T N -2.047 112.674 114.554 0.279 0.000 3.054 7 T HA 0.276 4.626 4.350 -0.001 0.000 0.259 7 T C 1.497 176.281 174.700 0.140 0.000 1.092 7 T CA 0.995 63.194 62.100 0.164 0.000 1.121 7 T CB -0.022 68.923 68.868 0.128 0.000 0.912 7 T HN 1.177 nan 8.240 nan 0.000 0.489 8 G N 1.284 110.179 108.800 0.157 0.000 2.238 8 G HA2 0.016 3.975 3.960 -0.001 0.000 0.217 8 G HA3 0.016 3.975 3.960 -0.001 0.000 0.217 8 G C 0.403 175.334 174.900 0.051 0.000 0.996 8 G CA -0.124 45.026 45.100 0.082 0.000 0.632 8 G HN 1.108 nan 8.290 nan 0.000 0.503 9 A N 0.822 123.685 122.820 0.072 0.000 2.466 9 A HA 0.612 4.932 4.320 -0.001 0.000 0.238 9 A C 0.776 178.374 177.584 0.022 0.000 1.074 9 A CA 0.355 52.421 52.037 0.047 0.000 0.774 9 A CB 0.157 19.192 19.000 0.058 0.000 1.015 9 A HN 0.924 nan 8.150 nan 0.000 0.498 10 L N 1.515 122.739 121.223 0.001 0.000 2.399 10 L HA 0.339 4.679 4.340 -0.001 0.000 0.266 10 L C -0.005 176.851 176.870 -0.022 0.000 1.114 10 L CA -0.400 54.422 54.840 -0.029 0.000 0.804 10 L CB 0.843 42.886 42.059 -0.026 0.000 1.146 10 L HN 0.554 nan 8.230 nan 0.000 0.451 11 I N 1.697 122.235 120.570 -0.053 0.000 2.396 11 I HA 0.100 4.269 4.170 -0.001 0.000 0.289 11 I C 0.438 176.548 176.117 -0.012 0.000 1.056 11 I CA 0.059 61.341 61.300 -0.030 0.000 1.365 11 I CB 0.926 38.889 38.000 -0.062 0.000 1.407 11 I HN 0.659 nan 8.210 nan 0.000 0.509 12 T N 4.850 119.408 114.554 0.007 0.000 2.888 12 T HA 0.602 4.952 4.350 -0.001 0.000 0.284 12 T C -2.528 172.189 174.700 0.028 0.000 1.017 12 T CA -2.107 60.001 62.100 0.014 0.000 1.022 12 T CB 1.880 70.757 68.868 0.013 0.000 1.013 12 T HN 0.243 nan 8.240 nan 0.000 0.465 13 P HA 0.283 nan 4.420 nan 0.000 0.276 13 P C 0.638 177.963 177.300 0.042 0.000 1.252 13 P CA -0.751 62.373 63.100 0.041 0.000 0.802 13 P CB 0.649 32.373 31.700 0.040 0.000 1.035 14 C N -1.316 118.014 119.300 0.050 0.000 3.104 14 C HA 0.826 5.286 4.460 -0.001 0.000 0.284 14 C C 0.512 175.525 174.990 0.039 0.000 1.326 14 C CA -0.124 58.920 59.018 0.045 0.000 1.725 14 C CB -1.100 26.674 27.740 0.057 0.000 2.156 14 C HN 0.676 nan 8.230 nan 0.000 0.638 15 A N 0.334 123.179 122.820 0.041 0.000 2.581 15 A HA 0.819 5.138 4.320 -0.001 0.000 0.290 15 A C -0.289 177.321 177.584 0.043 0.000 1.119 15 A CA 0.061 52.122 52.037 0.039 0.000 0.670 15 A CB -0.141 18.883 19.000 0.041 0.000 1.280 15 A HN 1.520 nan 8.150 nan 0.000 0.425 16 A N 0.277 123.122 122.820 0.043 0.000 2.565 16 A HA 0.483 4.803 4.320 -0.001 0.000 0.237 16 A C 0.191 177.813 177.584 0.064 0.000 1.053 16 A CA 0.755 52.822 52.037 0.049 0.000 0.755 16 A CB -0.377 18.651 19.000 0.047 0.000 0.980 16 A HN 0.684 nan 8.150 nan 0.000 0.506 17 E N 0.455 120.697 120.200 0.071 0.000 2.299 17 E HA 0.650 5.000 4.350 -0.001 0.000 0.260 17 E C -0.008 176.663 176.600 0.117 0.000 0.944 17 E CA -0.261 56.193 56.400 0.090 0.000 0.815 17 E CB 1.559 31.306 29.700 0.079 0.000 1.252 17 E HN 0.818 nan 8.360 nan 0.000 0.418 18 E N -0.035 120.265 120.200 0.167 0.000 2.256 18 E HA 0.305 4.655 4.350 -0.001 0.000 0.268 18 E C -0.157 176.617 176.600 0.291 0.000 0.877 18 E CA -0.474 56.066 56.400 0.233 0.000 0.757 18 E CB 1.729 31.622 29.700 0.322 0.000 1.183 18 E HN 0.410 nan 8.360 nan 0.000 0.418 19 S N 0.035 115.893 115.700 0.264 0.000 2.539 19 S HA 0.482 4.952 4.470 -0.001 0.000 0.221 19 S C 0.712 175.539 174.600 0.378 0.000 0.987 19 S CA 1.329 59.697 58.200 0.279 0.000 0.929 19 S CB -0.343 62.969 63.200 0.187 0.000 0.832 19 S HN 1.429 nan 8.310 nan 0.000 0.492 20 K N -0.854 119.787 120.400 0.401 0.000 2.615 20 K HA 0.753 5.073 4.320 -0.001 0.000 0.291 20 K C -0.239 176.376 176.600 0.024 0.000 1.017 20 K CA -0.231 56.246 56.287 0.317 0.000 0.882 20 K CB -0.242 32.371 32.500 0.188 0.000 1.522 20 K HN 0.910 nan 8.250 nan 0.000 0.412 37 V N 1.184 121.251 119.914 0.254 0.000 2.407 37 V HA 0.677 4.797 4.120 -0.001 0.000 0.278 37 V C -1.272 175.066 176.094 0.407 0.000 1.037 37 V CA -0.314 62.159 62.300 0.289 0.000 0.900 37 V CB 0.423 32.407 31.823 0.268 0.000 0.983 37 V HN 0.639 nan 8.190 nan 0.000 0.459 38 Y N 2.999 123.419 120.300 0.199 0.000 2.605 38 Y HA 0.972 5.523 4.550 0.001 0.000 0.343 38 Y C -0.229 175.682 175.900 0.018 0.000 1.036 38 Y CA -1.014 57.199 58.100 0.188 0.000 1.065 38 Y CB 1.721 40.268 38.460 0.144 0.000 1.288 38 Y HN 0.928 nan 8.280 nan 0.000 0.481 39 A N 1.474 124.311 122.820 0.030 0.000 2.342 39 A HA 0.622 4.942 4.320 -0.001 0.000 0.323 39 A C -0.143 177.500 177.584 0.098 0.000 1.125 39 A CA -0.495 51.404 52.037 -0.230 0.000 0.785 39 A CB 0.483 19.213 19.000 -0.450 0.000 1.221 39 A HN 0.979 nan 8.150 nan 0.000 0.463 40 T N 0.337 114.955 114.554 0.107 0.000 2.926 40 T HA 0.523 4.873 4.350 -0.001 0.000 0.307 40 T C 0.438 175.204 174.700 0.109 0.000 1.059 40 T CA 0.480 62.695 62.100 0.192 0.000 1.122 40 T CB 0.589 69.586 68.868 0.214 0.000 0.972 40 T HN 1.520 nan 8.240 nan 0.000 0.545 41 T N -1.992 112.626 114.554 0.106 0.000 2.812 41 T HA 0.486 4.836 4.350 -0.001 0.000 0.294 41 T C 1.350 176.083 174.700 0.056 0.000 1.159 41 T CA -0.252 61.894 62.100 0.077 0.000 1.008 41 T CB 1.176 70.093 68.868 0.081 0.000 1.289 41 T HN 0.740 nan 8.240 nan 0.000 0.514 42 S N 0.002 115.727 115.700 0.043 0.000 2.469 42 S HA -0.115 4.355 4.470 -0.001 0.000 0.238 42 S C 1.754 176.357 174.600 0.006 0.000 0.998 42 S CA 0.450 58.663 58.200 0.021 0.000 0.957 42 S CB -0.709 62.503 63.200 0.020 0.000 0.764 42 S HN 0.723 nan 8.310 nan 0.000 0.514 43 R N 1.590 122.101 120.500 0.019 0.000 2.193 43 R HA -0.031 4.309 4.340 -0.001 0.000 0.229 43 R C 2.186 178.483 176.300 -0.006 0.000 1.110 43 R CA 1.469 57.574 56.100 0.008 0.000 0.988 43 R CB -0.460 29.852 30.300 0.021 0.000 0.871 43 R HN 0.733 nan 8.270 nan 0.000 0.458 44 S N -0.634 115.068 115.700 0.003 0.000 2.556 44 S HA 0.232 4.702 4.470 -0.001 0.000 0.216 44 S C 1.900 176.479 174.600 -0.035 0.000 0.970 44 S CA 0.166 58.361 58.200 -0.009 0.000 0.912 44 S CB 0.766 63.976 63.200 0.017 0.000 0.790 44 S HN 0.270 nan 8.310 nan 0.000 0.504 45 A N 2.272 125.063 122.820 -0.049 0.000 1.958 45 A HA 0.030 4.350 4.320 -0.001 0.000 0.221 45 A C 2.299 179.784 177.584 -0.165 0.000 1.178 45 A CA 1.855 53.835 52.037 -0.095 0.000 0.642 45 A CB -1.776 17.162 19.000 -0.104 0.000 0.816 45 A HN 0.663 nan 8.150 nan 0.000 0.453 46 G N -0.330 108.373 108.800 -0.161 0.000 2.440 46 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.218 46 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.218 46 G C 1.532 176.339 174.900 -0.155 0.000 1.154 46 G CA 1.080 46.060 45.100 -0.199 0.000 0.767 46 G HN 0.476 nan 8.290 nan 0.000 0.552 47 L N -0.388 120.779 121.223 -0.093 0.000 2.093 47 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 47 L C 2.897 179.740 176.870 -0.045 0.000 1.085 47 L CA 1.103 55.908 54.840 -0.058 0.000 0.755 47 L CB -0.304 41.732 42.059 -0.038 0.000 0.904 47 L HN 0.132 nan 8.230 nan 0.000 0.435 48 R N 0.433 120.900 120.500 -0.055 0.000 2.075 48 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 48 R C 2.263 178.538 176.300 -0.042 0.000 1.126 48 R CA 1.519 57.604 56.100 -0.024 0.000 0.963 48 R CB -0.363 29.926 30.300 -0.019 0.000 0.858 48 R HN 0.359 nan 8.270 nan 0.000 0.435 49 Q N 0.038 119.733 119.800 -0.175 0.000 2.077 49 Q HA -0.201 4.139 4.340 -0.001 0.000 0.206 49 Q C 2.005 177.974 176.000 -0.052 0.000 0.989 49 Q CA 1.749 57.380 55.803 -0.286 0.000 0.853 49 Q CB -0.200 28.027 28.738 -0.852 0.000 0.907 49 Q HN 0.191 nan 8.270 nan 0.000 0.418 50 K N 1.098 121.466 120.400 -0.053 0.000 2.032 50 K HA -0.191 4.129 4.320 -0.001 0.000 0.209 50 K C 2.032 178.723 176.600 0.151 0.000 1.048 50 K CA 1.237 57.559 56.287 0.058 0.000 0.927 50 K CB -0.098 32.416 32.500 0.022 0.000 0.712 50 K HN 0.053 nan 8.250 nan 0.000 0.441 51 K N 0.832 121.308 120.400 0.127 0.000 2.097 51 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 51 K C 1.785 178.588 176.600 0.340 0.000 1.050 51 K CA 1.380 57.776 56.287 0.183 0.000 0.938 51 K CB 0.062 32.637 32.500 0.124 0.000 0.718 51 K HN 0.130 nan 8.250 nan 0.000 0.442 52 V N -1.044 119.057 119.914 0.312 0.000 3.573 52 V HA 0.074 4.193 4.120 -0.001 0.000 0.270 52 V C 0.176 176.473 176.094 0.338 0.000 1.221 52 V CA 0.351 62.886 62.300 0.391 0.000 1.163 52 V CB -0.087 31.921 31.823 0.309 0.000 0.847 52 V HN 0.004 nan 8.190 nan 0.000 0.468 53 T N 4.241 119.034 114.554 0.399 0.000 2.753 53 T HA 0.721 5.070 4.350 -0.001 0.000 0.297 53 T C -0.755 174.141 174.700 0.326 0.000 0.981 53 T CA -0.050 62.241 62.100 0.318 0.000 0.956 53 T CB 0.247 69.409 68.868 0.490 0.000 0.936 53 T HN 0.638 nan 8.240 nan 0.000 0.463 54 F N -0.148 119.893 119.950 0.152 0.000 2.773 54 F HA 0.643 5.169 4.527 -0.001 0.000 0.314 54 F C -1.187 174.643 175.800 0.049 0.000 1.160 54 F CA -1.672 56.382 58.000 0.091 0.000 0.920 54 F CB 0.698 39.746 39.000 0.079 0.000 1.323 54 F HN 0.197 nan 8.300 nan 0.000 0.457 55 D N 0.911 121.480 120.400 0.283 0.000 2.304 55 D HA 0.408 5.048 4.640 -0.001 0.000 0.250 55 D C -0.765 175.676 176.300 0.236 0.000 1.107 55 D CA -0.080 54.013 54.000 0.155 0.000 0.885 55 D CB 0.932 41.796 40.800 0.106 0.000 1.192 55 D HN 0.544 nan 8.370 nan 0.000 0.436 56 R N 2.110 122.684 120.500 0.124 0.000 2.312 56 R HA 0.430 4.770 4.340 -0.001 0.000 0.311 56 R C -0.775 175.568 176.300 0.071 0.000 1.004 56 R CA -0.820 55.359 56.100 0.132 0.000 0.902 56 R CB 0.811 31.146 30.300 0.057 0.000 1.073 56 R HN 0.374 nan 8.270 nan 0.000 0.457 57 L N 0.797 122.060 121.223 0.067 0.000 2.313 57 L HA 0.603 4.943 4.340 -0.001 0.000 0.283 57 L C -0.820 176.062 176.870 0.021 0.000 1.013 57 L CA -0.657 54.201 54.840 0.030 0.000 0.816 57 L CB 1.410 43.482 42.059 0.022 0.000 1.236 57 L HN 0.707 nan 8.230 nan 0.000 0.419 58 Q N 3.025 122.827 119.800 0.003 0.000 2.323 58 Q HA 0.764 5.103 4.340 -0.001 0.000 0.271 58 Q C -2.039 173.949 176.000 -0.019 0.000 1.048 58 Q CA -0.643 55.158 55.803 -0.003 0.000 0.792 58 Q CB 2.556 31.283 28.738 -0.019 0.000 1.280 58 Q HN 0.705 nan 8.270 nan 0.000 0.441 59 V N 5.554 125.464 119.914 -0.005 0.000 2.447 59 V HA 0.385 4.505 4.120 -0.001 0.000 0.292 59 V C -0.353 175.759 176.094 0.030 0.000 1.021 59 V CA -0.629 61.664 62.300 -0.012 0.000 0.850 59 V CB 1.396 33.210 31.823 -0.015 0.000 1.005 59 V HN 0.792 nan 8.190 nan 0.000 0.426 60 L N 4.765 125.958 121.223 -0.050 0.000 2.399 60 L HA 0.702 5.041 4.340 -0.001 0.000 0.266 60 L C -0.095 176.794 176.870 0.031 0.000 1.114 60 L CA -0.288 54.485 54.840 -0.113 0.000 0.804 60 L CB 1.458 43.280 42.059 -0.395 0.000 1.146 60 L HN 0.801 nan 8.230 nan 0.000 0.451 61 D N -1.555 118.926 120.400 0.135 0.000 2.732 61 D HA 0.164 4.804 4.640 -0.001 0.000 0.292 61 D C -0.003 176.363 176.300 0.110 0.000 1.135 61 D CA -0.611 53.459 54.000 0.117 0.000 1.071 61 D CB 0.587 41.474 40.800 0.146 0.000 1.457 61 D HN 0.273 nan 8.370 nan 0.000 0.547 62 D N -1.130 119.273 120.400 0.005 0.000 2.178 62 D HA -0.146 4.493 4.640 -0.001 0.000 0.201 62 D C 1.605 177.906 176.300 0.001 0.000 0.980 62 D CA 1.144 55.122 54.000 -0.036 0.000 0.842 62 D CB -0.145 40.589 40.800 -0.110 0.000 0.948 62 D HN 0.401 nan 8.370 nan 0.000 0.472 63 H N -0.462 118.674 119.070 0.110 0.000 2.353 63 H HA -0.153 4.403 4.556 -0.001 0.000 0.300 63 H C 2.006 177.371 175.328 0.061 0.000 1.090 63 H CA 0.971 57.074 56.048 0.092 0.000 1.327 63 H CB -0.702 29.139 29.762 0.130 0.000 1.383 63 H HN 0.334 nan 8.280 nan 0.000 0.508 64 Y N 1.962 122.298 120.300 0.059 0.000 2.114 64 Y HA -0.219 4.330 4.550 -0.001 0.000 0.284 64 Y C 2.702 178.559 175.900 -0.073 0.000 1.143 64 Y CA 1.581 59.602 58.100 -0.131 0.000 1.135 64 Y CB -0.028 38.236 38.460 -0.326 0.000 0.980 64 Y HN -0.036 nan 8.280 nan 0.000 0.499 65 R N 0.111 120.721 120.500 0.184 0.000 2.096 65 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 65 R C 1.746 178.040 176.300 -0.009 0.000 1.127 65 R CA 1.565 57.714 56.100 0.083 0.000 0.968 65 R CB -0.372 29.983 30.300 0.092 0.000 0.861 65 R HN 0.417 nan 8.270 nan 0.000 0.440 66 D N 0.149 120.556 120.400 0.012 0.000 2.097 66 D HA -0.109 4.531 4.640 -0.001 0.000 0.197 66 D C 2.023 178.308 176.300 -0.024 0.000 0.984 66 D CA 1.029 55.034 54.000 0.008 0.000 0.826 66 D CB -0.270 40.560 40.800 0.049 0.000 0.973 66 D HN -0.018 nan 8.370 nan 0.000 0.460 67 V N 1.280 121.162 119.914 -0.054 0.000 2.332 67 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 67 V C 2.485 178.512 176.094 -0.111 0.000 1.055 67 V CA 1.109 63.359 62.300 -0.083 0.000 1.038 67 V CB -0.492 31.248 31.823 -0.138 0.000 0.651 67 V HN 0.141 nan 8.190 nan 0.000 0.450 68 L N 0.295 121.390 121.223 -0.213 0.000 2.012 68 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 68 L C 2.395 179.207 176.870 -0.096 0.000 1.073 68 L CA 2.004 56.723 54.840 -0.202 0.000 0.748 68 L CB -0.845 41.046 42.059 -0.280 0.000 0.891 68 L HN 0.224 nan 8.230 nan 0.000 0.431 69 K N -0.430 119.930 120.400 -0.066 0.000 2.044 69 K HA -0.229 4.090 4.320 -0.001 0.000 0.210 69 K C 1.976 178.561 176.600 -0.025 0.000 1.049 69 K CA 2.147 58.414 56.287 -0.034 0.000 0.927 69 K CB -0.219 32.270 32.500 -0.019 0.000 0.713 69 K HN 0.510 nan 8.250 nan 0.000 0.443 70 E N 0.306 120.495 120.200 -0.018 0.000 2.106 70 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 70 E C 2.034 178.630 176.600 -0.006 0.000 0.984 70 E CA 1.132 57.531 56.400 -0.002 0.000 0.806 70 E CB -0.029 29.681 29.700 0.017 0.000 0.750 70 E HN 0.288 nan 8.360 nan 0.000 0.458 71 M N 0.540 120.133 119.600 -0.011 0.000 2.132 71 M HA -0.160 4.319 4.480 -0.001 0.000 0.263 71 M C 2.086 178.357 176.300 -0.048 0.000 1.065 71 M CA 1.456 56.739 55.300 -0.029 0.000 1.122 71 M CB -0.129 32.452 32.600 -0.032 0.000 1.365 71 M HN -0.060 nan 8.290 nan 0.000 0.411 72 K N 0.395 120.767 120.400 -0.046 0.000 2.097 72 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 72 K C 2.132 178.715 176.600 -0.029 0.000 1.050 72 K CA 1.351 57.614 56.287 -0.040 0.000 0.938 72 K CB -0.283 32.194 32.500 -0.037 0.000 0.718 72 K HN 0.285 nan 8.250 nan 0.000 0.442 73 A N 1.936 124.742 122.820 -0.024 0.000 1.940 73 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 73 A C 1.888 179.458 177.584 -0.022 0.000 1.176 73 A CA 1.622 53.648 52.037 -0.018 0.000 0.631 73 A CB -0.284 18.709 19.000 -0.012 0.000 0.814 73 A HN 0.200 nan 8.150 nan 0.000 0.446 74 K N -0.535 119.847 120.400 -0.030 0.000 2.062 74 K HA 0.037 4.357 4.320 -0.001 0.000 0.205 74 K C 2.250 178.823 176.600 -0.045 0.000 1.051 74 K CA 0.973 57.236 56.287 -0.040 0.000 0.941 74 K CB -0.278 32.190 32.500 -0.054 0.000 0.719 74 K HN 0.423 nan 8.250 nan 0.000 0.440 75 A N 1.358 124.151 122.820 -0.045 0.000 2.019 75 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 75 A C 2.072 179.644 177.584 -0.021 0.000 1.164 75 A CA 1.879 53.894 52.037 -0.037 0.000 0.644 75 A CB -0.536 18.445 19.000 -0.031 0.000 0.805 75 A HN 0.369 nan 8.150 nan 0.000 0.449 76 S N -0.152 115.536 115.700 -0.019 0.000 2.515 76 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 76 S C 1.566 176.158 174.600 -0.013 0.000 0.987 76 S CA 1.545 59.738 58.200 -0.012 0.000 0.936 76 S CB -0.975 62.218 63.200 -0.011 0.000 0.766 76 S HN 0.741 nan 8.310 nan 0.000 0.528 77 T N -0.789 113.753 114.554 -0.020 0.000 3.107 77 T HA 0.363 4.713 4.350 -0.001 0.000 0.249 77 T C 0.275 174.961 174.700 -0.023 0.000 1.096 77 T CA -0.306 61.782 62.100 -0.020 0.000 1.012 77 T CB -0.187 68.667 68.868 -0.024 0.000 0.977 77 T HN 0.151 nan 8.240 nan 0.000 0.527 78 V N 1.709 121.609 119.914 -0.024 0.000 2.427 78 V HA 0.464 4.583 4.120 -0.001 0.000 0.286 78 V C -0.035 176.049 176.094 -0.017 0.000 1.034 78 V CA -1.051 61.232 62.300 -0.027 0.000 0.893 78 V CB 1.634 33.434 31.823 -0.038 0.000 0.982 78 V HN 0.354 nan 8.190 nan 0.000 0.452 79 K N 3.447 123.837 120.400 -0.017 0.000 2.182 79 K HA 0.817 5.137 4.320 -0.001 0.000 0.262 79 K C -0.694 175.899 176.600 -0.012 0.000 0.957 79 K CA -0.391 55.891 56.287 -0.009 0.000 0.842 79 K CB 1.640 34.136 32.500 -0.007 0.000 1.099 79 K HN 0.834 nan 8.250 nan 0.000 0.438 80 A N 3.525 126.342 122.820 -0.005 0.000 2.435 80 A HA 0.520 4.840 4.320 -0.001 0.000 0.304 80 A C -1.423 176.165 177.584 0.007 0.000 1.064 80 A CA -0.968 51.065 52.037 -0.006 0.000 0.727 80 A CB 1.160 20.150 19.000 -0.017 0.000 1.284 80 A HN 0.846 nan 8.150 nan 0.000 0.415 81 K N 1.348 121.753 120.400 0.009 0.000 2.185 81 K HA 0.807 5.127 4.320 -0.001 0.000 0.240 81 K C -1.086 175.523 176.600 0.015 0.000 0.983 81 K CA -0.710 55.584 56.287 0.011 0.000 0.873 81 K CB 1.141 33.642 32.500 0.001 0.000 1.118 81 K HN 0.502 nan 8.250 nan 0.000 0.441 82 L N 1.812 123.040 121.223 0.009 0.000 2.397 82 L HA 0.175 4.514 4.340 -0.001 0.000 0.271 82 L C -0.267 176.565 176.870 -0.063 0.000 1.148 82 L CA -1.018 53.812 54.840 -0.016 0.000 0.825 82 L CB 0.492 42.533 42.059 -0.029 0.000 1.117 82 L HN 0.492 nan 8.230 nan 0.000 0.456 83 L N 2.029 123.193 121.223 -0.099 0.000 2.371 83 L HA 0.202 4.542 4.340 -0.001 0.000 0.272 83 L C 0.597 177.332 176.870 -0.225 0.000 1.124 83 L CA 0.414 55.166 54.840 -0.145 0.000 0.816 83 L CB 1.407 43.370 42.059 -0.160 0.000 1.129 83 L HN 0.737 nan 8.230 nan 0.000 0.448 84 S N 1.741 117.323 115.700 -0.196 0.000 2.589 84 S HA 0.169 4.638 4.470 -0.001 0.000 0.265 84 S C 1.372 175.805 174.600 -0.279 0.000 1.342 84 S CA -0.655 57.411 58.200 -0.224 0.000 1.005 84 S CB 0.683 63.795 63.200 -0.147 0.000 0.909 84 S HN 0.337 nan 8.310 nan 0.000 0.555 85 V N 1.719 121.437 119.914 -0.328 0.000 2.324 85 V HA -0.196 3.924 4.120 -0.001 0.000 0.250 85 V C 2.641 178.593 176.094 -0.237 0.000 1.060 85 V CA 2.491 64.575 62.300 -0.361 0.000 1.042 85 V CB -1.370 30.146 31.823 -0.512 0.000 0.650 85 V HN 0.879 nan 8.190 nan 0.000 0.450 86 E N 0.012 120.106 120.200 -0.176 0.000 2.077 86 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 86 E C 2.209 178.723 176.600 -0.144 0.000 0.989 86 E CA 1.393 57.713 56.400 -0.133 0.000 0.800 86 E CB -0.268 29.375 29.700 -0.095 0.000 0.746 86 E HN 0.668 nan 8.360 nan 0.000 0.452 87 E N 0.226 120.330 120.200 -0.160 0.000 2.085 87 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 87 E C 2.038 178.505 176.600 -0.223 0.000 0.994 87 E CA 1.080 57.371 56.400 -0.182 0.000 0.801 87 E CB -0.182 29.408 29.700 -0.183 0.000 0.743 87 E HN 0.291 nan 8.360 nan 0.000 0.453 88 A N 0.548 123.234 122.820 -0.224 0.000 1.930 88 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 88 A C 2.385 179.869 177.584 -0.166 0.000 1.175 88 A CA 1.033 52.940 52.037 -0.218 0.000 0.627 88 A CB -0.742 18.139 19.000 -0.199 0.000 0.815 88 A HN 0.359 nan 8.150 nan 0.000 0.443 89 C N -0.537 118.675 119.300 -0.147 0.000 2.432 89 C HA -0.089 4.370 4.460 -0.001 0.000 0.277 89 C C 2.670 177.599 174.990 -0.101 0.000 1.249 89 C CA 1.415 60.371 59.018 -0.104 0.000 1.725 89 C CB -1.019 26.661 27.740 -0.100 0.000 2.028 89 C HN 0.614 nan 8.230 nan 0.000 0.477 90 K N 0.315 120.642 120.400 -0.122 0.000 2.217 90 K HA 0.028 4.348 4.320 -0.001 0.000 0.202 90 K C 1.394 177.915 176.600 -0.132 0.000 1.051 90 K CA 0.908 57.127 56.287 -0.113 0.000 0.952 90 K CB -0.113 32.320 32.500 -0.113 0.000 0.736 90 K HN 0.505 nan 8.250 nan 0.000 0.453 91 L N 0.814 121.930 121.223 -0.179 0.000 2.592 91 L HA 0.052 4.391 4.340 -0.001 0.000 0.227 91 L C 0.217 177.000 176.870 -0.146 0.000 1.127 91 L CA -0.042 54.672 54.840 -0.209 0.000 0.884 91 L CB 0.183 42.003 42.059 -0.399 0.000 1.065 91 L HN -0.032 nan 8.230 nan 0.000 0.457 92 T N 1.931 116.420 114.554 -0.109 0.000 2.851 92 T HA 0.196 4.545 4.350 -0.001 0.000 0.298 92 T C -2.229 172.421 174.700 -0.084 0.000 0.977 92 T CA -0.978 61.079 62.100 -0.071 0.000 1.126 92 T CB 0.871 69.718 68.868 -0.035 0.000 0.916 92 T HN -0.095 nan 8.240 nan 0.000 0.529 93 P HA 0.112 nan 4.420 nan 0.000 0.265 93 P C -1.701 175.501 177.300 -0.163 0.000 1.193 93 P CA -1.366 61.633 63.100 -0.167 0.000 0.765 93 P CB 0.151 31.736 31.700 -0.191 0.000 0.823 94 P HA -0.167 nan 4.420 nan 0.000 0.218 94 P C 0.443 177.796 177.300 0.087 0.000 1.148 94 P CA 1.832 64.910 63.100 -0.037 0.000 0.822 94 P CB -0.148 31.596 31.700 0.073 0.000 0.784 95 H N -1.282 117.766 119.070 -0.037 0.000 2.487 95 H HA 0.283 4.839 4.556 -0.001 0.000 0.290 95 H C 0.585 175.886 175.328 -0.045 0.000 1.081 95 H CA -0.679 55.349 56.048 -0.033 0.000 1.116 95 H CB -0.851 28.891 29.762 -0.033 0.000 1.560 95 H HN 0.117 nan 8.280 nan 0.000 0.548 96 S N 0.427 116.116 115.700 -0.019 0.000 2.585 96 S HA 0.468 4.938 4.470 -0.001 0.000 0.273 96 S C 0.816 175.397 174.600 -0.030 0.000 1.339 96 S CA -0.475 57.690 58.200 -0.058 0.000 1.028 96 S CB 1.467 64.625 63.200 -0.070 0.000 0.906 96 S HN 0.471 nan 8.310 nan 0.000 0.528 97 A N 2.439 125.214 122.820 -0.075 0.000 2.567 97 A HA 0.249 4.569 4.320 -0.001 0.000 0.240 97 A C 0.848 178.439 177.584 0.013 0.000 1.053 97 A CA -0.367 51.655 52.037 -0.024 0.000 0.755 97 A CB -0.405 18.578 19.000 -0.028 0.000 0.978 97 A HN 0.933 nan 8.150 nan 0.000 0.507 98 K N 2.213 122.615 120.400 0.003 0.000 2.336 98 K HA 0.280 4.600 4.320 -0.001 0.000 0.262 98 K C 0.375 176.918 176.600 -0.095 0.000 0.992 98 K CA 0.139 56.398 56.287 -0.046 0.000 0.927 98 K CB 0.351 32.820 32.500 -0.050 0.000 0.956 98 K HN 0.451 nan 8.250 nan 0.000 0.495 99 S N 0.164 115.697 115.700 -0.278 0.000 2.603 99 S HA 0.067 4.536 4.470 -0.001 0.000 0.268 99 S C 0.638 175.063 174.600 -0.291 0.000 1.317 99 S CA -0.569 57.436 58.200 -0.326 0.000 1.012 99 S CB 0.683 63.360 63.200 -0.872 0.000 0.926 99 S HN 0.684 nan 8.310 nan 0.000 0.539 100 K N 1.920 122.144 120.400 -0.292 0.000 2.439 100 K HA 0.023 4.342 4.320 -0.001 0.000 0.197 100 K C 0.107 176.284 176.600 -0.704 0.000 1.041 100 K CA 0.942 56.929 56.287 -0.500 0.000 0.970 100 K CB -0.112 31.998 32.500 -0.649 0.000 0.773 100 K HN 0.613 nan 8.250 nan 0.000 0.479 101 F N 0.333 120.112 119.950 -0.285 0.000 2.713 101 F HA 0.225 4.751 4.527 -0.001 0.000 0.294 101 F C 1.125 176.841 175.800 -0.140 0.000 1.152 101 F CA -0.147 57.697 58.000 -0.260 0.000 1.385 101 F CB 0.578 39.261 39.000 -0.528 0.000 0.981 101 F HN 0.072 nan 8.300 nan 0.000 0.514 102 G N 0.296 109.047 108.800 -0.080 0.000 2.130 102 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.216 102 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.216 102 G C -0.349 174.633 174.900 0.136 0.000 0.999 102 G CA 0.066 45.183 45.100 0.027 0.000 0.686 102 G HN 0.538 nan 8.290 nan 0.000 0.515 103 Y N -2.509 117.805 120.300 0.024 0.000 2.638 103 Y HA 0.808 5.358 4.550 -0.000 0.000 0.335 103 Y C 0.407 176.332 175.900 0.042 0.000 1.155 103 Y CA -1.102 57.018 58.100 0.033 0.000 1.046 103 Y CB 0.641 39.127 38.460 0.043 0.000 1.303 103 Y HN 0.667 nan 8.280 nan 0.000 0.460 104 G N -0.233 108.672 108.800 0.174 0.000 3.140 104 G HA2 0.533 4.493 3.960 -0.001 0.000 0.271 104 G HA3 0.533 4.493 3.960 -0.001 0.000 0.271 104 G C 0.252 175.255 174.900 0.173 0.000 1.370 104 G CA -0.755 44.403 45.100 0.098 0.000 1.014 104 G HN 1.170 nan 8.290 nan 0.000 0.541 105 A N -0.408 122.474 122.820 0.104 0.000 1.908 105 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 105 A C 2.116 179.747 177.584 0.077 0.000 1.181 105 A CA 2.353 54.443 52.037 0.088 0.000 0.627 105 A CB -0.479 18.553 19.000 0.053 0.000 0.818 105 A HN 0.601 nan 8.150 nan 0.000 0.445 106 K N -0.620 119.824 120.400 0.073 0.000 2.097 106 K HA -0.168 4.152 4.320 -0.001 0.000 0.205 106 K C 1.126 177.760 176.600 0.057 0.000 1.050 106 K CA 1.514 57.834 56.287 0.055 0.000 0.938 106 K CB -0.191 32.338 32.500 0.049 0.000 0.718 106 K HN 0.405 nan 8.250 nan 0.000 0.442 107 D N 0.470 120.923 120.400 0.089 0.000 2.144 107 D HA -0.126 4.514 4.640 -0.001 0.000 0.200 107 D C 1.990 178.315 176.300 0.042 0.000 0.978 107 D CA 0.879 54.926 54.000 0.077 0.000 0.833 107 D CB -0.041 40.843 40.800 0.139 0.000 0.961 107 D HN 0.051 nan 8.370 nan 0.000 0.470 108 V N 1.102 121.064 119.914 0.081 0.000 2.261 108 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 108 V C 2.528 178.618 176.094 -0.007 0.000 1.047 108 V CA 1.559 63.878 62.300 0.031 0.000 1.015 108 V CB -0.363 31.513 31.823 0.089 0.000 0.642 108 V HN 0.080 nan 8.190 nan 0.000 0.446 109 R N 0.152 120.654 120.500 0.004 0.000 2.127 109 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 109 R C 1.480 177.767 176.300 -0.022 0.000 1.134 109 R CA 1.758 57.847 56.100 -0.018 0.000 0.975 109 R CB -0.277 30.015 30.300 -0.012 0.000 0.865 109 R HN 0.595 nan 8.270 nan 0.000 0.447 110 N N 0.168 118.862 118.700 -0.011 0.000 2.276 110 N HA 0.177 4.916 4.740 -0.001 0.000 0.212 110 N C -0.692 174.805 175.510 -0.022 0.000 1.127 110 N CA -0.032 53.010 53.050 -0.014 0.000 0.834 110 N CB 0.480 38.965 38.487 -0.002 0.000 1.014 110 N HN 0.024 nan 8.380 nan 0.000 0.491 111 L N 0.524 121.727 121.223 -0.034 0.000 3.597 111 L HA -0.235 4.105 4.340 -0.001 0.000 0.440 111 L C 0.062 176.907 176.870 -0.041 0.000 1.277 111 L CA -0.116 54.696 54.840 -0.045 0.000 0.852 111 L CB -2.351 39.683 42.059 -0.041 0.000 1.708 111 L HN 0.273 nan 8.230 nan 0.000 0.885 112 S N -0.673 115.000 115.700 -0.046 0.000 2.564 112 S HA 0.352 4.821 4.470 -0.001 0.000 0.278 112 S C 1.502 176.065 174.600 -0.062 0.000 1.333 112 S CA -0.040 58.136 58.200 -0.040 0.000 1.048 112 S CB 1.839 65.025 63.200 -0.024 0.000 0.900 112 S HN 0.504 nan 8.310 nan 0.000 0.505 113 S N 3.860 119.537 115.700 -0.038 0.000 2.383 113 S HA -0.222 4.247 4.470 -0.001 0.000 0.229 113 S C 1.752 176.321 174.600 -0.051 0.000 1.030 113 S CA 1.336 59.517 58.200 -0.032 0.000 1.002 113 S CB -0.688 62.505 63.200 -0.012 0.000 0.829 113 S HN 0.874 nan 8.310 nan 0.000 0.467 114 K N 1.737 122.103 120.400 -0.058 0.000 2.032 114 K HA -0.083 4.237 4.320 -0.001 0.000 0.209 114 K C 2.352 178.800 176.600 -0.253 0.000 1.048 114 K CA 1.373 57.618 56.287 -0.069 0.000 0.927 114 K CB -0.674 31.824 32.500 -0.003 0.000 0.712 114 K HN 0.463 nan 8.250 nan 0.000 0.441 115 A N 0.349 122.887 122.820 -0.469 0.000 1.855 115 A HA -0.092 4.228 4.320 -0.001 0.000 0.215 115 A C 2.267 179.601 177.584 -0.418 0.000 1.191 115 A CA 1.551 53.023 52.037 -0.941 0.000 0.613 115 A CB -0.710 17.872 19.000 -0.697 0.000 0.829 115 A HN 0.170 nan 8.150 nan 0.000 0.442 116 V N 1.061 120.848 119.914 -0.212 0.000 2.287 116 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 116 V C 2.354 178.456 176.094 0.014 0.000 1.053 116 V CA 2.346 64.586 62.300 -0.100 0.000 1.027 116 V CB -1.029 30.775 31.823 -0.031 0.000 0.646 116 V HN 0.556 nan 8.190 nan 0.000 0.447 117 N N -0.806 117.913 118.700 0.032 0.000 2.120 117 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 117 N C 1.845 177.407 175.510 0.086 0.000 1.024 117 N CA 1.502 54.605 53.050 0.088 0.000 0.852 117 N CB -0.573 37.946 38.487 0.052 0.000 1.003 117 N HN 0.651 nan 8.380 nan 0.000 0.424 118 H N 0.569 119.597 119.070 -0.069 0.000 2.353 118 H HA 0.009 4.564 4.556 -0.001 0.000 0.300 118 H C 2.009 177.320 175.328 -0.028 0.000 1.090 118 H CA 1.146 57.168 56.048 -0.044 0.000 1.327 118 H CB -0.029 29.743 29.762 0.015 0.000 1.383 118 H HN 0.135 nan 8.280 nan 0.000 0.508 119 I N 0.488 120.991 120.570 -0.112 0.000 2.163 119 I HA -0.328 3.842 4.170 -0.001 0.000 0.243 119 I C 2.660 178.697 176.117 -0.133 0.000 1.085 119 I CA 1.228 62.434 61.300 -0.156 0.000 1.347 119 I CB -0.502 37.398 38.000 -0.167 0.000 1.044 119 I HN 0.374 nan 8.210 nan 0.000 0.408 120 H N 0.394 119.428 119.070 -0.060 0.000 2.387 120 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 120 H C 2.618 177.958 175.328 0.020 0.000 1.099 120 H CA 2.013 58.059 56.048 -0.003 0.000 1.315 120 H CB -0.249 29.501 29.762 -0.020 0.000 1.380 120 H HN 0.430 nan 8.280 nan 0.000 0.513 121 S N 0.192 115.922 115.700 0.049 0.000 2.387 121 S HA -0.069 4.401 4.470 -0.001 0.000 0.226 121 S C 2.380 176.920 174.600 -0.100 0.000 1.026 121 S CA 1.024 59.208 58.200 -0.027 0.000 0.972 121 S CB -0.767 62.398 63.200 -0.059 0.000 0.814 121 S HN 0.091 nan 8.310 nan 0.000 0.477 122 V N 1.034 120.820 119.914 -0.214 0.000 2.343 122 V HA -0.154 3.965 4.120 -0.001 0.000 0.247 122 V C 2.230 178.319 176.094 -0.008 0.000 1.051 122 V CA 1.932 64.127 62.300 -0.174 0.000 1.036 122 V CB -1.112 30.575 31.823 -0.228 0.000 0.654 122 V HN 0.710 nan 8.190 nan 0.000 0.451 123 W N 1.363 122.588 121.300 -0.125 0.000 2.335 123 W HA -0.271 4.389 4.660 -0.001 0.000 0.311 123 W C 2.595 179.083 176.519 -0.052 0.000 1.213 123 W CA 2.326 59.624 57.345 -0.077 0.000 1.274 123 W CB -0.097 29.326 29.460 -0.063 0.000 1.148 123 W HN 0.245 nan 8.180 nan 0.000 0.498 124 K N 0.649 121.087 120.400 0.065 0.000 2.063 124 K HA -0.280 4.039 4.320 -0.001 0.000 0.208 124 K C 1.730 178.258 176.600 -0.119 0.000 1.048 124 K CA 2.305 58.567 56.287 -0.042 0.000 0.928 124 K CB -0.633 31.886 32.500 0.031 0.000 0.713 124 K HN 0.030 nan 8.250 nan 0.000 0.442 125 D N 0.233 120.571 120.400 -0.103 0.000 2.123 125 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 125 D C 1.929 178.133 176.300 -0.160 0.000 0.992 125 D CA 1.159 55.091 54.000 -0.112 0.000 0.833 125 D CB 0.034 40.776 40.800 -0.098 0.000 0.954 125 D HN 0.240 nan 8.370 nan 0.000 0.455 126 L N -0.103 120.984 121.223 -0.225 0.000 2.083 126 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 126 L C 2.431 179.101 176.870 -0.333 0.000 1.083 126 L CA 0.622 55.291 54.840 -0.285 0.000 0.752 126 L CB -0.319 41.513 42.059 -0.379 0.000 0.899 126 L HN 0.234 nan 8.230 nan 0.000 0.433 127 L N -0.880 120.098 121.223 -0.409 0.000 2.156 127 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 127 L C 2.110 178.866 176.870 -0.190 0.000 1.095 127 L CA 1.157 55.797 54.840 -0.333 0.000 0.770 127 L CB -0.340 41.518 42.059 -0.336 0.000 0.914 127 L HN 0.282 nan 8.230 nan 0.000 0.439 128 E N -1.097 119.010 120.200 -0.154 0.000 2.400 128 E HA -0.038 4.311 4.350 -0.001 0.000 0.195 128 E C 0.012 176.562 176.600 -0.085 0.000 1.012 128 E CA 0.055 56.396 56.400 -0.098 0.000 0.875 128 E CB 0.473 30.128 29.700 -0.075 0.000 0.859 128 E HN 0.166 nan 8.360 nan 0.000 0.498 129 D N 0.121 120.462 120.400 -0.098 0.000 2.620 129 D HA 0.048 4.688 4.640 -0.001 0.000 0.252 129 D C -0.137 176.109 176.300 -0.090 0.000 1.207 129 D CA -0.384 53.569 54.000 -0.078 0.000 0.884 129 D CB 1.463 42.224 40.800 -0.065 0.000 1.262 129 D HN -0.054 nan 8.370 nan 0.000 0.552 130 T N 0.421 114.931 114.554 -0.074 0.000 3.215 130 T HA 0.274 4.623 4.350 -0.001 0.000 0.271 130 T C 0.794 175.461 174.700 -0.056 0.000 1.012 130 T CA -0.139 61.916 62.100 -0.075 0.000 0.899 130 T CB 0.254 69.080 68.868 -0.069 0.000 1.089 130 T HN 0.148 nan 8.240 nan 0.000 0.552 131 V N 0.190 120.076 119.914 -0.047 0.000 3.229 131 V HA 0.202 4.322 4.120 -0.001 0.000 0.239 131 V C 0.789 176.871 176.094 -0.021 0.000 1.390 131 V CA 0.330 62.612 62.300 -0.030 0.000 1.231 131 V CB 0.673 32.482 31.823 -0.024 0.000 1.025 131 V HN 0.484 nan 8.190 nan 0.000 0.461 132 T N 4.385 118.925 114.554 -0.023 0.000 2.817 132 T HA 0.186 4.536 4.350 -0.001 0.000 0.295 132 T C -2.472 172.224 174.700 -0.007 0.000 0.958 132 T CA -0.472 61.623 62.100 -0.008 0.000 1.157 132 T CB 0.831 69.694 68.868 -0.010 0.000 0.898 132 T HN 0.168 nan 8.240 nan 0.000 0.536 133 P HA 0.195 nan 4.420 nan 0.000 0.268 133 P C -0.202 177.094 177.300 -0.007 0.000 1.204 133 P CA -0.160 62.947 63.100 0.011 0.000 0.768 133 P CB 0.395 32.142 31.700 0.077 0.000 0.842 134 I N 2.277 122.825 120.570 -0.036 0.000 2.396 134 I HA 0.160 4.330 4.170 -0.001 0.000 0.292 134 I C 0.878 176.976 176.117 -0.032 0.000 0.999 134 I CA -0.459 60.825 61.300 -0.027 0.000 1.310 134 I CB 0.915 38.889 38.000 -0.044 0.000 1.404 134 I HN 0.321 nan 8.210 nan 0.000 0.496 135 D N 4.099 124.497 120.400 -0.003 0.000 2.372 135 D HA 0.239 4.879 4.640 -0.001 0.000 0.243 135 D C -0.434 175.837 176.300 -0.047 0.000 1.121 135 D CA 0.187 54.174 54.000 -0.021 0.000 0.898 135 D CB 0.863 41.668 40.800 0.009 0.000 1.202 135 D HN 0.601 nan 8.370 nan 0.000 0.428 136 T N -0.650 113.847 114.554 -0.096 0.000 2.906 136 T HA 0.601 4.950 4.350 -0.001 0.000 0.295 136 T C -0.312 174.246 174.700 -0.237 0.000 1.075 136 T CA -0.967 61.037 62.100 -0.160 0.000 1.005 136 T CB 1.556 70.348 68.868 -0.127 0.000 1.136 136 T HN 0.228 nan 8.240 nan 0.000 0.498 137 T N 2.013 116.279 114.554 -0.480 0.000 2.867 137 T HA 0.627 4.977 4.350 -0.001 0.000 0.282 137 T C -0.495 173.946 174.700 -0.432 0.000 1.000 137 T CA -0.632 61.159 62.100 -0.515 0.000 1.042 137 T CB 0.820 69.197 68.868 -0.819 0.000 0.973 137 T HN 0.728 nan 8.240 nan 0.000 0.465 138 I N 3.738 124.212 120.570 -0.161 0.000 2.406 138 I HA 0.544 4.714 4.170 -0.001 0.000 0.290 138 I C -1.085 175.061 176.117 0.049 0.000 0.999 138 I CA -0.804 60.490 61.300 -0.008 0.000 1.124 138 I CB 0.762 38.807 38.000 0.074 0.000 1.289 138 I HN 0.434 nan 8.210 nan 0.000 0.441 139 M N 6.093 125.771 119.600 0.131 0.000 2.631 139 M HA 0.538 5.018 4.480 -0.001 0.000 0.288 139 M C -0.652 175.716 176.300 0.114 0.000 1.260 139 M CA -0.662 54.720 55.300 0.137 0.000 0.842 139 M CB 1.872 34.602 32.600 0.217 0.000 1.743 139 M HN 0.585 nan 8.290 nan 0.000 0.461 140 A N 1.672 124.541 122.820 0.081 0.000 2.301 140 A HA 0.475 4.795 4.320 -0.001 0.000 0.298 140 A C -0.135 177.494 177.584 0.075 0.000 1.185 140 A CA -0.442 51.635 52.037 0.067 0.000 0.830 140 A CB 0.383 19.409 19.000 0.043 0.000 1.112 140 A HN 0.785 nan 8.150 nan 0.000 0.508 141 K N 1.766 122.212 120.400 0.077 0.000 2.326 141 K HA 0.118 4.438 4.320 -0.001 0.000 0.275 141 K C -0.529 176.096 176.600 0.042 0.000 1.018 141 K CA 0.085 56.409 56.287 0.063 0.000 0.962 141 K CB 0.235 32.779 32.500 0.073 0.000 0.953 141 K HN 0.827 nan 8.250 nan 0.000 0.475 142 N N 3.214 121.918 118.700 0.007 0.000 2.546 142 N HA 0.133 4.873 4.740 -0.001 0.000 0.238 142 N C -1.393 174.040 175.510 -0.129 0.000 0.984 142 N CA -0.409 52.621 53.050 -0.034 0.000 0.935 142 N CB 1.176 39.651 38.487 -0.020 0.000 1.122 142 N HN 0.430 nan 8.380 nan 0.000 0.510 143 E N 0.951 121.042 120.200 -0.182 0.000 2.343 143 E HA 0.438 4.788 4.350 -0.001 0.000 0.270 143 E C -1.002 175.192 176.600 -0.676 0.000 0.895 143 E CA -0.953 55.207 56.400 -0.399 0.000 0.767 143 E CB 2.684 32.183 29.700 -0.335 0.000 1.248 143 E HN 0.082 nan 8.360 nan 0.000 0.440 144 V N 2.998 122.351 119.914 -0.935 0.000 2.427 144 V HA 0.480 4.600 4.120 -0.001 0.000 0.286 144 V C -0.804 174.604 176.094 -1.143 0.000 1.034 144 V CA -0.237 61.478 62.300 -0.973 0.000 0.893 144 V CB 0.264 31.530 31.823 -0.929 0.000 0.982 144 V HN 0.524 nan 8.190 nan 0.000 0.452 145 F N 2.533 122.086 119.950 -0.662 0.000 2.691 145 F HA 0.707 5.233 4.527 -0.001 0.000 0.334 145 F C 0.088 175.625 175.800 -0.438 0.000 1.107 145 F CA -0.649 57.014 58.000 -0.561 0.000 0.991 145 F CB 1.588 40.190 39.000 -0.663 0.000 1.400 145 F HN 0.561 nan 8.300 nan 0.000 0.503 146 C N 1.167 120.527 119.300 0.100 0.000 2.561 146 C HA 0.802 5.262 4.460 -0.001 0.000 0.319 146 C C 0.518 175.688 174.990 0.299 0.000 1.198 146 C CA -0.518 58.599 59.018 0.165 0.000 1.665 146 C CB 0.769 28.567 27.740 0.096 0.000 2.258 146 C HN 0.710 nan 8.230 nan 0.000 0.493 154 R N 1.758 122.106 120.500 -0.252 0.000 2.583 154 R HA 0.177 4.516 4.340 -0.001 0.000 0.274 154 R C 0.293 176.510 176.300 -0.139 0.000 0.998 154 R CA 0.379 56.233 56.100 -0.410 0.000 1.081 154 R CB 0.243 30.174 30.300 -0.616 0.000 0.940 154 R HN 0.598 nan 8.270 nan 0.000 0.413 155 K N 3.861 124.263 120.400 0.002 0.000 2.174 155 K HA 0.363 4.682 4.320 -0.001 0.000 0.275 155 K C -2.403 174.225 176.600 0.047 0.000 1.015 155 K CA -1.880 54.384 56.287 -0.039 0.000 0.933 155 K CB 1.098 33.478 32.500 -0.201 0.000 1.025 155 K HN 0.239 nan 8.250 nan 0.000 0.463 156 P HA 0.060 nan 4.420 nan 0.000 0.274 156 P C -0.665 176.682 177.300 0.078 0.000 1.246 156 P CA -0.498 62.629 63.100 0.044 0.000 0.795 156 P CB 0.536 32.242 31.700 0.010 0.000 1.006 157 A N 2.353 125.225 122.820 0.087 0.000 2.540 157 A HA 0.075 4.395 4.320 -0.001 0.000 0.239 157 A C 0.601 178.235 177.584 0.084 0.000 1.061 157 A CA 0.028 52.125 52.037 0.101 0.000 0.758 157 A CB -0.485 18.561 19.000 0.078 0.000 0.991 157 A HN 0.436 nan 8.150 nan 0.000 0.502 158 R N 0.804 121.370 120.500 0.111 0.000 2.679 158 R HA 0.430 4.769 4.340 -0.001 0.000 0.269 158 R C -0.518 175.841 176.300 0.097 0.000 1.076 158 R CA -0.204 55.961 56.100 0.108 0.000 1.160 158 R CB 0.383 30.762 30.300 0.132 0.000 1.054 158 R HN 0.673 nan 8.270 nan 0.000 0.507 159 L N 2.561 123.845 121.223 0.102 0.000 2.343 159 L HA 0.534 4.873 4.340 -0.001 0.000 0.275 159 L C -0.288 176.671 176.870 0.150 0.000 1.056 159 L CA -0.819 54.084 54.840 0.105 0.000 0.804 159 L CB 1.309 43.413 42.059 0.076 0.000 1.203 159 L HN 0.511 nan 8.230 nan 0.000 0.440 160 I N 2.167 122.843 120.570 0.176 0.000 2.498 160 I HA 0.494 4.664 4.170 -0.001 0.000 0.290 160 I C -1.162 175.136 176.117 0.302 0.000 1.032 160 I CA -0.352 61.091 61.300 0.239 0.000 1.073 160 I CB 1.964 40.103 38.000 0.232 0.000 1.251 160 I HN 0.201 nan 8.210 nan 0.000 0.426 161 V N 8.712 128.806 119.914 0.300 0.000 2.443 161 V HA 0.585 4.705 4.120 -0.001 0.000 0.293 161 V C -0.814 175.455 176.094 0.292 0.000 1.021 161 V CA -0.439 61.981 62.300 0.200 0.000 0.848 161 V CB 1.127 33.052 31.823 0.169 0.000 0.998 161 V HN 0.602 nan 8.190 nan 0.000 0.424 162 F N 5.079 125.077 119.950 0.079 0.000 2.613 162 F HA 0.939 5.465 4.527 -0.001 0.000 0.310 162 F C -2.986 172.857 175.800 0.071 0.000 1.085 162 F CA -2.533 55.514 58.000 0.079 0.000 0.945 162 F CB 1.797 40.839 39.000 0.071 0.000 1.298 162 F HN 0.294 nan 8.300 nan 0.000 0.455 163 P HA 0.186 nan 4.420 nan 0.000 0.293 163 P C -1.152 176.279 177.300 0.219 0.000 1.304 163 P CA -0.129 63.042 63.100 0.117 0.000 0.767 163 P CB 1.152 32.923 31.700 0.119 0.000 1.247 164 D N -1.149 119.363 120.400 0.186 0.000 2.357 164 D HA -0.015 4.625 4.640 -0.001 0.000 0.242 164 D C 1.331 177.775 176.300 0.240 0.000 1.153 164 D CA -0.387 53.753 54.000 0.233 0.000 0.918 164 D CB 0.253 41.238 40.800 0.308 0.000 1.181 164 D HN 0.064 nan 8.370 nan 0.000 0.435 165 L N 3.014 124.361 121.223 0.207 0.000 2.081 165 L HA -0.006 4.334 4.340 -0.001 0.000 0.212 165 L C 1.998 179.019 176.870 0.251 0.000 1.080 165 L CA 2.530 57.481 54.840 0.186 0.000 0.754 165 L CB -1.097 41.025 42.059 0.105 0.000 0.893 165 L HN 0.673 nan 8.230 nan 0.000 0.433 166 G N -1.519 107.489 108.800 0.346 0.000 2.408 166 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.217 166 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.217 166 G C 1.539 176.538 174.900 0.165 0.000 1.150 166 G CA 0.907 46.211 45.100 0.340 0.000 0.776 166 G HN 0.341 nan 8.290 nan 0.000 0.542 167 V N 0.724 120.733 119.914 0.158 0.000 2.407 167 V HA -0.153 3.966 4.120 -0.001 0.000 0.248 167 V C 2.897 179.069 176.094 0.130 0.000 1.055 167 V CA 1.817 64.186 62.300 0.115 0.000 1.049 167 V CB -0.424 31.459 31.823 0.100 0.000 0.662 167 V HN 0.327 nan 8.190 nan 0.000 0.455 168 R N -0.507 120.082 120.500 0.150 0.000 2.115 168 R HA -0.070 4.270 4.340 -0.001 0.000 0.230 168 R C 2.184 178.548 176.300 0.107 0.000 1.111 168 R CA 1.097 57.279 56.100 0.138 0.000 0.976 168 R CB -0.402 29.980 30.300 0.136 0.000 0.870 168 R HN 0.425 nan 8.270 nan 0.000 0.445 169 V N 0.338 120.309 119.914 0.095 0.000 2.307 169 V HA -0.277 3.842 4.120 -0.001 0.000 0.245 169 V C 2.480 178.590 176.094 0.026 0.000 1.045 169 V CA 1.512 63.835 62.300 0.038 0.000 1.024 169 V CB -0.458 31.378 31.823 0.022 0.000 0.651 169 V HN 0.423 nan 8.190 nan 0.000 0.449 170 C N 0.156 119.503 119.300 0.079 0.000 2.413 170 C HA -0.185 4.274 4.460 -0.001 0.000 0.276 170 C C 2.676 177.796 174.990 0.217 0.000 1.248 170 C CA 1.145 60.269 59.018 0.176 0.000 1.742 170 C CB -1.120 26.804 27.740 0.306 0.000 2.017 170 C HN 0.630 nan 8.230 nan 0.000 0.481 171 E N 0.628 120.932 120.200 0.174 0.000 2.118 171 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 171 E C 2.153 178.846 176.600 0.155 0.000 0.992 171 E CA 1.192 57.705 56.400 0.189 0.000 0.804 171 E CB -0.158 29.665 29.700 0.206 0.000 0.741 171 E HN 0.642 nan 8.360 nan 0.000 0.458 172 K N 0.191 120.655 120.400 0.108 0.000 2.097 172 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 172 K C 2.169 178.797 176.600 0.048 0.000 1.050 172 K CA 1.064 57.413 56.287 0.103 0.000 0.938 172 K CB -0.066 32.450 32.500 0.027 0.000 0.718 172 K HN 0.115 nan 8.250 nan 0.000 0.442 173 M N 0.270 119.846 119.600 -0.041 0.000 2.080 173 M HA -0.208 4.272 4.480 -0.001 0.000 0.260 173 M C 2.402 178.678 176.300 -0.040 0.000 1.068 173 M CA 1.915 57.105 55.300 -0.182 0.000 1.109 173 M CB -0.321 31.960 32.600 -0.530 0.000 1.342 173 M HN 0.217 nan 8.290 nan 0.000 0.405 174 A N -0.682 122.238 122.820 0.166 0.000 1.929 174 A HA 0.019 4.338 4.320 -0.001 0.000 0.216 174 A C 1.852 179.509 177.584 0.122 0.000 1.176 174 A CA 1.253 53.454 52.037 0.274 0.000 0.628 174 A CB -0.225 18.987 19.000 0.353 0.000 0.816 174 A HN 0.506 nan 8.150 nan 0.000 0.444 175 L N -3.348 117.926 121.223 0.086 0.000 3.039 175 L HA 0.198 4.538 4.340 -0.001 0.000 0.269 175 L C 1.806 178.656 176.870 -0.033 0.000 1.169 175 L CA -0.008 54.820 54.840 -0.020 0.000 0.986 175 L CB 0.076 42.097 42.059 -0.064 0.000 1.377 175 L HN 0.457 nan 8.230 nan 0.000 0.575 176 Y N 1.576 121.834 120.300 -0.070 0.000 2.070 176 Y HA -0.363 4.187 4.550 -0.001 0.000 0.280 176 Y C 2.258 178.106 175.900 -0.086 0.000 1.148 176 Y CA 2.415 60.468 58.100 -0.078 0.000 1.125 176 Y CB 0.076 38.495 38.460 -0.069 0.000 0.975 176 Y HN 0.230 nan 8.280 nan 0.000 0.492 177 D N -0.653 119.833 120.400 0.144 0.000 2.158 177 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 177 D C 2.098 178.333 176.300 -0.107 0.000 0.995 177 D CA 1.550 55.564 54.000 0.024 0.000 0.846 177 D CB -0.206 40.630 40.800 0.060 0.000 0.941 177 D HN 0.280 nan 8.370 nan 0.000 0.456 178 V N 0.242 120.076 119.914 -0.132 0.000 2.270 178 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 178 V C 2.712 178.656 176.094 -0.249 0.000 1.043 178 V CA 1.752 63.942 62.300 -0.184 0.000 1.014 178 V CB -0.756 30.918 31.823 -0.248 0.000 0.645 178 V HN 0.337 nan 8.190 nan 0.000 0.447 179 V N -0.073 119.654 119.914 -0.312 0.000 2.759 179 V HA -0.112 4.008 4.120 -0.001 0.000 0.256 179 V C 2.242 178.152 176.094 -0.307 0.000 1.080 179 V CA 2.072 64.190 62.300 -0.304 0.000 1.101 179 V CB -0.838 30.811 31.823 -0.291 0.000 0.698 179 V HN 0.637 nan 8.190 nan 0.000 0.477 180 S N -1.309 114.164 115.700 -0.378 0.000 2.558 180 S HA 0.067 4.537 4.470 -0.001 0.000 0.217 180 S C 1.460 175.933 174.600 -0.210 0.000 0.975 180 S CA 0.761 58.753 58.200 -0.346 0.000 0.912 180 S CB 0.133 62.995 63.200 -0.564 0.000 0.776 180 S HN 0.636 nan 8.310 nan 0.000 0.526 181 T N 1.040 115.478 114.554 -0.194 0.000 3.115 181 T HA 0.340 4.690 4.350 -0.001 0.000 0.256 181 T C 1.382 175.978 174.700 -0.173 0.000 0.970 181 T CA 0.135 62.145 62.100 -0.150 0.000 1.010 181 T CB -0.268 68.535 68.868 -0.109 0.000 1.151 181 T HN 0.254 nan 8.240 nan 0.000 0.479 182 L N 2.219 123.334 121.223 -0.180 0.000 2.027 182 L HA 0.035 4.374 4.340 -0.001 0.000 0.206 182 L C -1.016 175.698 176.870 -0.261 0.000 1.074 182 L CA 1.345 56.086 54.840 -0.166 0.000 0.745 182 L CB -0.738 41.267 42.059 -0.089 0.000 0.898 182 L HN 0.118 nan 8.230 nan 0.000 0.433 183 P HA -0.229 nan 4.420 nan 0.000 0.215 183 P C 1.302 178.143 177.300 -0.765 0.000 1.153 183 P CA 1.425 64.123 63.100 -0.671 0.000 0.853 183 P CB -0.003 31.067 31.700 -1.051 0.000 0.788 184 Q N -0.290 119.122 119.800 -0.647 0.000 2.119 184 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 184 Q C 1.873 177.733 176.000 -0.234 0.000 0.972 184 Q CA 1.308 56.913 55.803 -0.330 0.000 0.847 184 Q CB -0.558 28.093 28.738 -0.145 0.000 0.903 184 Q HN -0.018 nan 8.270 nan 0.000 0.433 185 V N -0.601 119.182 119.914 -0.219 0.000 2.358 185 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 185 V C 2.098 178.091 176.094 -0.168 0.000 1.047 185 V CA 1.407 63.614 62.300 -0.155 0.000 1.035 185 V CB -0.204 31.546 31.823 -0.122 0.000 0.658 185 V HN 0.255 nan 8.190 nan 0.000 0.452 186 V N -0.834 118.946 119.914 -0.224 0.000 2.488 186 V HA -0.131 3.989 4.120 -0.001 0.000 0.246 186 V C 2.011 177.907 176.094 -0.330 0.000 1.046 186 V CA 1.905 64.065 62.300 -0.233 0.000 1.053 186 V CB -0.363 31.314 31.823 -0.243 0.000 0.679 186 V HN 0.467 nan 8.190 nan 0.000 0.458 187 M N -1.226 118.125 119.600 -0.415 0.000 2.337 187 M HA 0.363 4.843 4.480 -0.001 0.000 0.256 187 M C 1.473 177.645 176.300 -0.214 0.000 1.075 187 M CA 0.725 55.708 55.300 -0.528 0.000 1.024 187 M CB 0.504 32.702 32.600 -0.670 0.000 1.429 187 M HN 0.446 nan 8.290 nan 0.000 0.497 188 G N 1.668 110.373 108.800 -0.159 0.000 2.614 188 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.303 188 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.303 188 G C 0.838 175.676 174.900 -0.103 0.000 1.270 188 G CA 0.905 45.949 45.100 -0.094 0.000 0.988 188 G HN 0.533 nan 8.290 nan 0.000 0.551 189 S N -0.703 114.935 115.700 -0.103 0.000 2.469 189 S HA 0.018 4.488 4.470 -0.001 0.000 0.238 189 S C 2.168 176.560 174.600 -0.346 0.000 0.998 189 S CA 2.035 60.076 58.200 -0.266 0.000 0.957 189 S CB -0.173 62.880 63.200 -0.245 0.000 0.764 189 S HN 1.065 nan 8.310 nan 0.000 0.514 190 S N 0.134 115.804 115.700 -0.050 0.000 2.522 190 S HA 0.122 4.592 4.470 -0.001 0.000 0.227 190 S C 0.245 174.893 174.600 0.080 0.000 0.986 190 S CA -0.185 58.075 58.200 0.101 0.000 0.929 190 S CB -0.420 62.963 63.200 0.305 0.000 0.769 190 S HN 0.688 nan 8.310 nan 0.000 0.529 191 Y N 3.409 123.602 120.300 -0.179 0.000 2.674 191 Y HA 0.430 4.980 4.550 -0.001 0.000 0.354 191 Y C 1.281 177.016 175.900 -0.274 0.000 1.089 191 Y CA -1.522 56.459 58.100 -0.198 0.000 1.444 191 Y CB -0.213 38.114 38.460 -0.221 0.000 1.187 191 Y HN 0.075 nan 8.280 nan 0.000 0.523 192 G N 4.483 113.006 108.800 -0.462 0.000 2.443 192 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 192 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 192 G C 1.241 175.708 174.900 -0.722 0.000 1.131 192 G CA 0.206 45.025 45.100 -0.469 0.000 0.775 192 G HN 0.701 nan 8.290 nan 0.000 0.547 193 F N 1.222 120.615 119.950 -0.928 0.000 2.604 193 F HA -0.016 4.511 4.527 -0.001 0.000 0.298 193 F C 2.953 178.348 175.800 -0.675 0.000 1.131 193 F CA 1.118 58.657 58.000 -0.769 0.000 1.457 193 F CB 0.167 38.701 39.000 -0.776 0.000 1.095 193 F HN 0.312 nan 8.300 nan 0.000 0.574 194 Q N -0.411 118.984 119.800 -0.674 0.000 2.435 194 Q HA -0.069 4.271 4.340 -0.001 0.000 0.207 194 Q C -0.403 175.320 176.000 -0.462 0.000 0.956 194 Q CA 0.666 56.158 55.803 -0.519 0.000 0.917 194 Q CB -0.378 28.007 28.738 -0.588 0.000 0.997 194 Q HN 0.398 nan 8.270 nan 0.000 0.497 195 Y N 2.191 122.344 120.300 -0.246 0.000 2.323 195 Y HA 0.241 4.791 4.550 -0.001 0.000 0.331 195 Y C 0.805 176.593 175.900 -0.187 0.000 1.092 195 Y CA -0.991 56.996 58.100 -0.189 0.000 1.150 195 Y CB 1.365 39.727 38.460 -0.164 0.000 1.200 195 Y HN 0.093 nan 8.280 nan 0.000 0.472 196 S N 2.699 118.417 115.700 0.029 0.000 2.617 196 S HA 0.171 4.641 4.470 -0.001 0.000 0.259 196 S C -1.980 172.648 174.600 0.047 0.000 1.301 196 S CA -1.058 57.145 58.200 0.005 0.000 0.984 196 S CB 1.125 64.309 63.200 -0.026 0.000 0.954 196 S HN 0.438 nan 8.310 nan 0.000 0.572 197 P HA -0.018 nan 4.420 nan 0.000 0.215 197 P C 1.687 179.022 177.300 0.059 0.000 1.157 197 P CA 1.827 64.961 63.100 0.056 0.000 0.874 197 P CB -0.526 31.220 31.700 0.076 0.000 0.790 198 G N -0.703 108.137 108.800 0.067 0.000 2.422 198 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 198 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 198 G C 1.509 176.417 174.900 0.015 0.000 1.140 198 G CA 0.476 45.618 45.100 0.069 0.000 0.775 198 G HN 0.312 nan 8.290 nan 0.000 0.545 199 Q N -0.487 119.314 119.800 0.002 0.000 2.123 199 Q HA 0.026 4.366 4.340 -0.001 0.000 0.199 199 Q C 2.583 178.438 176.000 -0.243 0.000 0.966 199 Q CA 0.859 56.641 55.803 -0.036 0.000 0.845 199 Q CB -0.139 28.663 28.738 0.108 0.000 0.907 199 Q HN 0.442 nan 8.270 nan 0.000 0.439 200 R N 0.461 120.840 120.500 -0.201 0.000 2.083 200 R HA -0.152 4.188 4.340 -0.001 0.000 0.237 200 R C 2.073 178.267 176.300 -0.176 0.000 1.137 200 R CA 1.379 57.308 56.100 -0.285 0.000 0.951 200 R CB -0.221 30.033 30.300 -0.076 0.000 0.851 200 R HN 0.107 nan 8.270 nan 0.000 0.434 201 V N 1.486 121.342 119.914 -0.096 0.000 2.287 201 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 201 V C 2.413 178.435 176.094 -0.121 0.000 1.053 201 V CA 2.287 64.534 62.300 -0.088 0.000 1.027 201 V CB -0.618 31.196 31.823 -0.015 0.000 0.646 201 V HN 0.516 nan 8.190 nan 0.000 0.447 202 E N -0.403 119.744 120.200 -0.089 0.000 2.058 202 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 202 E C 2.146 178.699 176.600 -0.079 0.000 0.997 202 E CA 1.763 58.119 56.400 -0.074 0.000 0.801 202 E CB -0.236 29.446 29.700 -0.030 0.000 0.746 202 E HN 0.531 nan 8.360 nan 0.000 0.450 203 F N 1.278 121.049 119.950 -0.298 0.000 2.102 203 F HA -0.138 4.389 4.527 -0.001 0.000 0.298 203 F C 1.932 177.614 175.800 -0.196 0.000 1.105 203 F CA 1.308 59.136 58.000 -0.287 0.000 1.239 203 F CB -0.340 38.345 39.000 -0.525 0.000 0.991 203 F HN 0.016 nan 8.300 nan 0.000 0.474 204 L N -0.857 120.185 121.223 -0.303 0.000 2.027 204 L HA -0.216 4.123 4.340 -0.001 0.000 0.206 204 L C 2.396 179.092 176.870 -0.290 0.000 1.074 204 L CA 1.121 55.753 54.840 -0.346 0.000 0.745 204 L CB -0.814 41.109 42.059 -0.227 0.000 0.898 204 L HN -0.022 nan 8.230 nan 0.000 0.433 205 V N 0.080 119.819 119.914 -0.292 0.000 2.343 205 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 205 V C 2.199 178.173 176.094 -0.199 0.000 1.051 205 V CA 1.836 63.939 62.300 -0.328 0.000 1.036 205 V CB -0.694 30.785 31.823 -0.572 0.000 0.654 205 V HN 0.487 nan 8.190 nan 0.000 0.451 206 N N 0.013 118.601 118.700 -0.187 0.000 2.142 206 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 206 N C 1.929 177.350 175.510 -0.148 0.000 1.023 206 N CA 1.855 54.828 53.050 -0.129 0.000 0.852 206 N CB -0.678 37.763 38.487 -0.077 0.000 0.998 206 N HN 0.448 nan 8.380 nan 0.000 0.424 207 T N 0.813 115.205 114.554 -0.269 0.000 2.652 207 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 207 T C 1.497 176.121 174.700 -0.126 0.000 1.039 207 T CA 0.864 62.794 62.100 -0.283 0.000 1.153 207 T CB -0.309 68.233 68.868 -0.543 0.000 0.863 207 T HN 0.424 nan 8.240 nan 0.000 0.428 208 W N 2.293 123.427 121.300 -0.276 0.000 2.335 208 W HA -0.135 4.524 4.660 -0.001 0.000 0.311 208 W C 1.839 178.268 176.519 -0.151 0.000 1.213 208 W CA 1.354 58.577 57.345 -0.203 0.000 1.274 208 W CB -0.221 29.112 29.460 -0.211 0.000 1.148 208 W HN 0.266 nan 8.180 nan 0.000 0.498 209 K N 0.297 120.733 120.400 0.059 0.000 2.362 209 K HA -0.120 4.200 4.320 -0.001 0.000 0.200 209 K C 2.058 178.611 176.600 -0.078 0.000 1.046 209 K CA 1.523 57.804 56.287 -0.010 0.000 0.952 209 K CB -0.268 32.235 32.500 0.006 0.000 0.753 209 K HN 0.096 nan 8.250 nan 0.000 0.466 210 S N 0.379 116.019 115.700 -0.100 0.000 2.489 210 S HA 0.020 4.489 4.470 -0.001 0.000 0.228 210 S C 0.644 175.170 174.600 -0.123 0.000 0.995 210 S CA 0.279 58.422 58.200 -0.096 0.000 0.934 210 S CB 0.079 63.227 63.200 -0.087 0.000 0.771 210 S HN -0.032 nan 8.310 nan 0.000 0.522 211 K N 1.822 122.107 120.400 -0.192 0.000 2.144 211 K HA 0.380 4.699 4.320 -0.001 0.000 0.270 211 K C 0.602 177.086 176.600 -0.194 0.000 1.005 211 K CA -0.347 55.813 56.287 -0.212 0.000 0.932 211 K CB 0.982 33.290 32.500 -0.320 0.000 1.021 211 K HN 0.154 nan 8.250 nan 0.000 0.462 212 K N 0.902 121.215 120.400 -0.144 0.000 2.103 212 K HA 0.006 4.325 4.320 -0.001 0.000 0.204 212 K C 0.037 176.559 176.600 -0.131 0.000 1.052 212 K CA 0.943 57.161 56.287 -0.114 0.000 0.945 212 K CB 0.226 32.679 32.500 -0.078 0.000 0.722 212 K HN 0.434 nan 8.250 nan 0.000 0.443 213 N N 1.272 119.879 118.700 -0.155 0.000 2.675 213 N HA 0.189 4.928 4.740 -0.001 0.000 0.254 213 N C -2.920 172.456 175.510 -0.224 0.000 1.224 213 N CA -1.013 51.949 53.050 -0.146 0.000 0.777 213 N CB 1.951 40.390 38.487 -0.081 0.000 1.256 213 N HN -0.008 nan 8.380 nan 0.000 0.531 214 P HA 0.175 nan 4.420 nan 0.000 0.275 214 P C -0.332 176.643 177.300 -0.542 0.000 1.227 214 P CA -0.290 62.346 63.100 -0.773 0.000 0.781 214 P CB 1.317 31.909 31.700 -1.846 0.000 0.906 215 M N 2.033 121.392 119.600 -0.402 0.000 2.446 215 M HA 0.660 5.140 4.480 -0.001 0.000 0.294 215 M C -1.164 175.076 176.300 -0.099 0.000 1.158 215 M CA -0.318 54.848 55.300 -0.223 0.000 0.899 215 M CB 2.534 35.077 32.600 -0.094 0.000 1.687 215 M HN 0.589 nan 8.290 nan 0.000 0.455 216 G N 3.273 112.120 108.800 0.078 0.000 2.672 216 G HA2 0.842 4.802 3.960 -0.001 0.000 0.292 216 G HA3 0.842 4.802 3.960 -0.001 0.000 0.292 216 G C -2.030 172.955 174.900 0.141 0.000 1.375 216 G CA -0.664 44.507 45.100 0.119 0.000 0.890 216 G HN 0.851 nan 8.290 nan 0.000 0.476 217 F N -0.589 119.321 119.950 -0.067 0.000 2.693 217 F HA 0.796 5.322 4.527 -0.001 0.000 0.309 217 F C -0.291 175.482 175.800 -0.045 0.000 1.129 217 F CA -1.233 56.721 58.000 -0.076 0.000 0.948 217 F CB 1.457 40.392 39.000 -0.108 0.000 1.315 217 F HN 0.685 nan 8.300 nan 0.000 0.447 218 S N 1.250 117.073 115.700 0.205 0.000 2.608 218 S HA 0.743 5.212 4.470 -0.001 0.000 0.291 218 S C -1.570 173.256 174.600 0.376 0.000 1.146 218 S CA -0.612 57.675 58.200 0.145 0.000 1.043 218 S CB 1.894 65.141 63.200 0.078 0.000 1.037 218 S HN 0.954 nan 8.310 nan 0.000 0.520 219 Y N 0.595 121.001 120.300 0.176 0.000 2.492 219 Y HA 0.565 5.115 4.550 0.000 0.000 0.346 219 Y C -1.434 174.563 175.900 0.161 0.000 0.997 219 Y CA -0.574 57.671 58.100 0.241 0.000 1.025 219 Y CB 1.926 40.626 38.460 0.401 0.000 1.263 219 Y HN 0.906 nan 8.280 nan 0.000 0.454 220 D N 3.291 123.677 120.400 -0.023 0.000 2.934 220 D HA 0.241 4.880 4.640 -0.001 0.000 0.230 220 D C -1.404 174.857 176.300 -0.066 0.000 1.204 220 D CA -0.258 53.767 54.000 0.040 0.000 0.873 220 D CB 2.537 43.352 40.800 0.026 0.000 1.645 220 D HN 0.581 nan 8.370 nan 0.000 0.502 221 T N 2.433 117.087 114.554 0.168 0.000 2.856 221 T HA 0.222 4.572 4.350 -0.001 0.000 0.292 221 T C 0.488 175.314 174.700 0.210 0.000 0.980 221 T CA -0.422 61.840 62.100 0.271 0.000 1.091 221 T CB 1.005 70.252 68.868 0.631 0.000 0.936 221 T HN 0.249 nan 8.240 nan 0.000 0.503 222 R N 1.951 122.535 120.500 0.141 0.000 2.316 222 R HA 0.188 4.528 4.340 -0.001 0.000 0.314 222 R C -0.204 176.217 176.300 0.203 0.000 1.069 222 R CA -0.297 55.871 56.100 0.114 0.000 0.959 222 R CB -0.490 29.825 30.300 0.026 0.000 0.987 222 R HN 0.922 nan 8.270 nan 0.000 0.446 223 C N 5.676 125.120 119.300 0.240 0.000 3.727 223 C HA -0.164 4.296 4.460 -0.001 0.000 0.293 223 C C 1.311 176.512 174.990 0.352 0.000 1.339 223 C CA 0.232 59.441 59.018 0.318 0.000 2.150 223 C CB -3.046 24.947 27.740 0.422 0.000 1.383 223 C HN 1.026 nan 8.230 nan 0.000 0.614 224 F N 1.945 122.019 119.950 0.207 0.000 2.091 224 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 224 F C 1.928 177.840 175.800 0.186 0.000 1.103 224 F CA 2.420 60.541 58.000 0.202 0.000 1.228 224 F CB -0.036 39.075 39.000 0.185 0.000 0.984 224 F HN 0.429 nan 8.300 nan 0.000 0.477 225 D N -0.476 120.088 120.400 0.274 0.000 2.149 225 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 225 D C 2.469 178.769 176.300 0.000 0.000 0.990 225 D CA 1.569 55.659 54.000 0.150 0.000 0.839 225 D CB -0.426 40.512 40.800 0.230 0.000 0.948 225 D HN 0.253 nan 8.370 nan 0.000 0.460 226 S N -0.633 115.101 115.700 0.056 0.000 2.428 226 S HA -0.097 4.372 4.470 -0.001 0.000 0.230 226 S C 2.017 176.531 174.600 -0.143 0.000 1.014 226 S CA 1.363 59.506 58.200 -0.095 0.000 0.957 226 S CB -0.159 62.999 63.200 -0.070 0.000 0.784 226 S HN 0.522 nan 8.310 nan 0.000 0.499 227 T N -0.397 114.149 114.554 -0.013 0.000 3.085 227 T HA 0.121 4.471 4.350 -0.001 0.000 0.263 227 T C 0.598 175.195 174.700 -0.172 0.000 1.127 227 T CA 0.070 62.166 62.100 -0.007 0.000 1.103 227 T CB -0.386 68.491 68.868 0.015 0.000 0.921 227 T HN 0.023 nan 8.240 nan 0.000 0.510 228 V N 4.009 123.755 119.914 -0.280 0.000 2.479 228 V HA 0.312 4.432 4.120 -0.001 0.000 0.281 228 V C 1.201 177.214 176.094 -0.136 0.000 1.031 228 V CA -0.265 61.893 62.300 -0.237 0.000 1.038 228 V CB 0.209 31.906 31.823 -0.211 0.000 0.981 228 V HN 0.721 nan 8.190 nan 0.000 0.478 229 T N 1.001 115.500 114.554 -0.091 0.000 2.862 229 T HA 0.272 4.622 4.350 -0.001 0.000 0.276 229 T C 1.105 175.775 174.700 -0.050 0.000 0.974 229 T CA -0.118 61.940 62.100 -0.071 0.000 0.966 229 T CB 1.317 70.154 68.868 -0.051 0.000 1.072 229 T HN 0.713 nan 8.240 nan 0.000 0.538 230 E N 0.429 120.602 120.200 -0.044 0.000 2.058 230 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 230 E C 1.926 178.518 176.600 -0.012 0.000 0.997 230 E CA 1.577 57.963 56.400 -0.023 0.000 0.801 230 E CB -0.247 29.440 29.700 -0.021 0.000 0.746 230 E HN 0.706 nan 8.360 nan 0.000 0.450 231 N N 0.781 119.469 118.700 -0.019 0.000 2.104 231 N HA -0.172 4.568 4.740 -0.001 0.000 0.190 231 N C 1.425 176.937 175.510 0.003 0.000 1.024 231 N CA 1.815 54.858 53.050 -0.012 0.000 0.853 231 N CB -0.161 38.310 38.487 -0.027 0.000 1.008 231 N HN 0.182 nan 8.380 nan 0.000 0.424 232 D N -0.029 120.372 120.400 0.001 0.000 2.123 232 D HA -0.130 4.510 4.640 -0.001 0.000 0.196 232 D C 1.910 178.215 176.300 0.009 0.000 0.992 232 D CA 0.938 54.952 54.000 0.024 0.000 0.833 232 D CB -0.242 40.563 40.800 0.007 0.000 0.954 232 D HN 0.423 nan 8.370 nan 0.000 0.455 233 I N 0.432 121.004 120.570 0.004 0.000 2.439 233 I HA -0.162 4.008 4.170 -0.001 0.000 0.251 233 I C 2.399 178.521 176.117 0.009 0.000 1.139 233 I CA 0.776 62.084 61.300 0.014 0.000 1.438 233 I CB -0.041 37.986 38.000 0.045 0.000 1.085 233 I HN -0.110 nan 8.210 nan 0.000 0.427 234 R N -0.029 120.476 120.500 0.008 0.000 2.115 234 R HA -0.052 4.288 4.340 -0.001 0.000 0.226 234 R C 2.286 178.569 176.300 -0.027 0.000 1.100 234 R CA 0.861 56.962 56.100 0.001 0.000 0.980 234 R CB -0.284 30.019 30.300 0.006 0.000 0.875 234 R HN 0.213 nan 8.270 nan 0.000 0.445 235 V N 1.343 121.243 119.914 -0.023 0.000 2.379 235 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 235 V C 1.929 177.945 176.094 -0.130 0.000 1.044 235 V CA 1.696 63.975 62.300 -0.034 0.000 1.036 235 V CB -0.318 31.526 31.823 0.036 0.000 0.664 235 V HN 0.318 nan 8.190 nan 0.000 0.453 236 E N -0.240 119.858 120.200 -0.171 0.000 2.058 236 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 236 E C 2.345 178.545 176.600 -0.668 0.000 0.997 236 E CA 1.453 57.615 56.400 -0.396 0.000 0.801 236 E CB -0.202 29.315 29.700 -0.304 0.000 0.746 236 E HN 0.552 nan 8.360 nan 0.000 0.450 237 E N 0.698 120.699 120.200 -0.332 0.000 2.085 237 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 237 E C 2.145 178.667 176.600 -0.131 0.000 0.994 237 E CA 1.611 57.914 56.400 -0.160 0.000 0.801 237 E CB -0.024 29.697 29.700 0.034 0.000 0.743 237 E HN 0.234 nan 8.360 nan 0.000 0.453 238 S N 0.078 115.706 115.700 -0.120 0.000 2.423 238 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 238 S C 2.169 176.716 174.600 -0.088 0.000 1.014 238 S CA 0.777 58.936 58.200 -0.068 0.000 0.965 238 S CB -0.504 62.668 63.200 -0.047 0.000 0.785 238 S HN 0.290 nan 8.310 nan 0.000 0.495 239 I N 0.407 120.871 120.570 -0.176 0.000 2.179 239 I HA -0.168 4.001 4.170 -0.001 0.000 0.242 239 I C 2.392 178.476 176.117 -0.055 0.000 1.088 239 I CA 1.649 62.857 61.300 -0.154 0.000 1.357 239 I CB -0.602 37.264 38.000 -0.223 0.000 1.051 239 I HN 0.301 nan 8.210 nan 0.000 0.409 240 Y N 0.577 120.867 120.300 -0.018 0.000 2.165 240 Y HA -0.258 4.292 4.550 -0.001 0.000 0.286 240 Y C 2.684 178.581 175.900 -0.004 0.000 1.155 240 Y CA 0.321 58.413 58.100 -0.013 0.000 1.164 240 Y CB -0.309 38.155 38.460 0.006 0.000 0.978 240 Y HN 0.205 nan 8.280 nan 0.000 0.513 241 Q N -0.664 119.215 119.800 0.132 0.000 2.436 241 Q HA -0.122 4.218 4.340 -0.001 0.000 0.209 241 Q C 2.212 178.238 176.000 0.043 0.000 0.965 241 Q CA 0.674 56.523 55.803 0.078 0.000 0.910 241 Q CB -0.558 28.211 28.738 0.052 0.000 0.980 241 Q HN 0.566 nan 8.270 nan 0.000 0.491 242 C N 0.150 119.468 119.300 0.031 0.000 2.432 242 C HA -0.044 4.416 4.460 -0.001 0.000 0.280 242 C C 1.600 176.601 174.990 0.018 0.000 1.353 242 C CA -0.624 58.402 59.018 0.014 0.000 1.766 242 C CB -0.664 27.074 27.740 -0.003 0.000 1.924 242 C HN 0.412 nan 8.230 nan 0.000 0.509 243 C N 1.891 121.212 119.300 0.034 0.000 2.727 243 C HA 0.121 4.581 4.460 -0.001 0.000 0.401 243 C C 0.545 175.548 174.990 0.021 0.000 1.294 243 C CA -0.164 58.868 59.018 0.024 0.000 2.134 243 C CB -0.273 27.486 27.740 0.032 0.000 2.724 243 C HN 0.503 nan 8.230 nan 0.000 0.677 244 D N 1.928 122.336 120.400 0.012 0.000 2.352 244 D HA 0.439 5.078 4.640 -0.001 0.000 0.245 244 D C -0.523 175.787 176.300 0.017 0.000 1.224 244 D CA 0.352 54.360 54.000 0.013 0.000 0.879 244 D CB -0.032 40.772 40.800 0.006 0.000 1.057 244 D HN 0.380 nan 8.370 nan 0.000 0.491 245 L N 1.920 123.159 121.223 0.026 0.000 2.301 245 L HA 0.701 5.040 4.340 -0.001 0.000 0.264 245 L C 0.415 177.307 176.870 0.036 0.000 1.016 245 L CA -1.516 53.344 54.840 0.034 0.000 0.821 245 L CB 1.746 43.833 42.059 0.046 0.000 1.346 245 L HN 0.319 nan 8.230 nan 0.000 0.429 246 A N 1.303 124.150 122.820 0.046 0.000 2.407 246 A HA 0.392 4.712 4.320 -0.001 0.000 0.248 246 A C -1.846 175.772 177.584 0.056 0.000 1.082 246 A CA -1.007 51.060 52.037 0.050 0.000 0.785 246 A CB -0.009 19.028 19.000 0.062 0.000 1.020 246 A HN 0.608 nan 8.150 nan 0.000 0.489 247 P HA -0.196 nan 4.420 nan 0.000 0.216 247 P C 1.083 178.411 177.300 0.048 0.000 1.154 247 P CA 1.720 64.843 63.100 0.038 0.000 0.865 247 P CB 0.177 31.895 31.700 0.029 0.000 0.789 248 E N -0.951 119.299 120.200 0.083 0.000 2.153 248 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 248 E C 2.043 178.722 176.600 0.132 0.000 0.988 248 E CA 1.005 57.473 56.400 0.114 0.000 0.811 248 E CB -0.407 29.447 29.700 0.257 0.000 0.746 248 E HN 0.155 nan 8.360 nan 0.000 0.466 249 A N 1.293 124.210 122.820 0.161 0.000 1.898 249 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 249 A C 2.007 179.643 177.584 0.086 0.000 1.181 249 A CA 1.060 53.199 52.037 0.169 0.000 0.620 249 A CB -0.302 18.779 19.000 0.136 0.000 0.819 249 A HN 0.086 nan 8.150 nan 0.000 0.442 250 R N -0.928 119.607 120.500 0.058 0.000 2.091 250 R HA -0.211 4.128 4.340 -0.001 0.000 0.238 250 R C 2.468 178.771 176.300 0.006 0.000 1.136 250 R CA 1.776 57.899 56.100 0.039 0.000 0.959 250 R CB -0.309 30.009 30.300 0.031 0.000 0.856 250 R HN 0.668 nan 8.270 nan 0.000 0.437 251 Q N 0.673 120.456 119.800 -0.030 0.000 2.079 251 Q HA -0.076 4.264 4.340 -0.001 0.000 0.200 251 Q C 1.935 177.846 176.000 -0.147 0.000 0.974 251 Q CA 1.864 57.616 55.803 -0.085 0.000 0.840 251 Q CB -0.136 28.535 28.738 -0.112 0.000 0.898 251 Q HN 0.343 nan 8.270 nan 0.000 0.430 252 A N 0.006 122.707 122.820 -0.200 0.000 1.898 252 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 252 A C 2.096 179.612 177.584 -0.113 0.000 1.181 252 A CA 1.300 53.154 52.037 -0.306 0.000 0.620 252 A CB -0.603 18.094 19.000 -0.505 0.000 0.819 252 A HN 0.472 nan 8.150 nan 0.000 0.442 253 I N -0.559 120.009 120.570 -0.002 0.000 2.202 253 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 253 I C 2.529 178.686 176.117 0.066 0.000 1.091 253 I CA 1.706 63.057 61.300 0.084 0.000 1.368 253 I CB -0.198 37.882 38.000 0.133 0.000 1.058 253 I HN 0.372 nan 8.210 nan 0.000 0.410 254 K N 0.495 120.910 120.400 0.025 0.000 2.020 254 K HA -0.258 4.061 4.320 -0.001 0.000 0.212 254 K C 2.364 178.942 176.600 -0.037 0.000 1.050 254 K CA 2.138 58.429 56.287 0.007 0.000 0.929 254 K CB -0.199 32.293 32.500 -0.013 0.000 0.714 254 K HN 0.145 nan 8.250 nan 0.000 0.443 255 S N 0.580 116.229 115.700 -0.086 0.000 2.356 255 S HA -0.112 4.358 4.470 -0.001 0.000 0.223 255 S C 2.020 176.527 174.600 -0.154 0.000 1.032 255 S CA 1.294 59.421 58.200 -0.122 0.000 1.005 255 S CB -0.325 62.772 63.200 -0.171 0.000 0.867 255 S HN 0.353 nan 8.310 nan 0.000 0.449 256 L N 0.774 121.881 121.223 -0.193 0.000 2.013 256 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 256 L C 2.833 179.425 176.870 -0.463 0.000 1.073 256 L CA 1.822 56.433 54.840 -0.383 0.000 0.753 256 L CB -1.256 40.541 42.059 -0.437 0.000 0.890 256 L HN 0.327 nan 8.230 nan 0.000 0.432 257 T N -1.006 113.465 114.554 -0.139 0.000 2.652 257 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 257 T C 1.835 176.535 174.700 -0.000 0.000 1.039 257 T CA 1.354 63.495 62.100 0.068 0.000 1.153 257 T CB -0.136 68.827 68.868 0.159 0.000 0.863 257 T HN 0.294 nan 8.240 nan 0.000 0.428 258 E N 0.944 121.126 120.200 -0.031 0.000 2.106 258 E HA -0.019 4.330 4.350 -0.001 0.000 0.192 258 E C 2.353 178.927 176.600 -0.044 0.000 0.984 258 E CA 0.979 57.364 56.400 -0.025 0.000 0.806 258 E CB -0.127 29.556 29.700 -0.029 0.000 0.750 258 E HN 0.461 nan 8.360 nan 0.000 0.458 259 R N -0.658 119.788 120.500 -0.091 0.000 2.237 259 R HA 0.116 4.456 4.340 -0.001 0.000 0.195 259 R C 1.827 178.061 176.300 -0.109 0.000 0.956 259 R CA 0.246 56.293 56.100 -0.087 0.000 1.029 259 R CB 0.278 30.518 30.300 -0.100 0.000 0.972 259 R HN 0.037 nan 8.270 nan 0.000 0.493 260 L N -1.922 119.194 121.223 -0.179 0.000 2.666 260 L HA 0.183 4.523 4.340 -0.001 0.000 0.184 260 L C 1.319 178.166 176.870 -0.039 0.000 1.092 260 L CA 0.857 55.590 54.840 -0.179 0.000 0.857 260 L CB -0.258 41.600 42.059 -0.336 0.000 1.281 260 L HN -0.120 nan 8.230 nan 0.000 0.489 261 Y N 1.279 121.588 120.300 0.015 0.000 2.200 261 Y HA -0.080 4.469 4.550 -0.001 0.000 0.290 261 Y C 2.506 178.403 175.900 -0.004 0.000 1.137 261 Y CA 1.568 59.682 58.100 0.023 0.000 1.163 261 Y CB -1.196 37.298 38.460 0.057 0.000 0.988 261 Y HN 0.345 nan 8.280 nan 0.000 0.518 262 I N -2.435 118.210 120.570 0.124 0.000 2.756 262 I HA 0.298 4.467 4.170 -0.001 0.000 0.262 262 I C 1.089 177.207 176.117 0.002 0.000 1.225 262 I CA 1.078 62.411 61.300 0.054 0.000 1.472 262 I CB -0.474 37.550 38.000 0.039 0.000 1.094 262 I HN 0.148 nan 8.210 nan 0.000 0.454 263 G N -0.454 108.331 108.800 -0.025 0.000 2.359 263 G HA2 0.457 4.416 3.960 -0.001 0.000 0.293 263 G HA3 0.457 4.416 3.960 -0.001 0.000 0.293 263 G C -0.725 174.034 174.900 -0.235 0.000 1.300 263 G CA -0.312 44.711 45.100 -0.127 0.000 0.888 263 G HN 0.856 nan 8.290 nan 0.000 0.541 264 G N -1.061 107.358 108.800 -0.636 0.000 2.337 264 G HA2 0.685 4.644 3.960 -0.001 0.000 0.298 264 G HA3 0.685 4.644 3.960 -0.001 0.000 0.298 264 G C -3.506 170.767 174.900 -1.044 0.000 1.335 264 G CA 0.229 44.887 45.100 -0.736 0.000 0.875 264 G HN 0.893 nan 8.290 nan 0.000 0.579 265 P HA 0.529 nan 4.420 nan 0.000 0.278 265 P C -0.589 176.608 177.300 -0.170 0.000 1.238 265 P CA -0.265 62.674 63.100 -0.268 0.000 0.794 265 P CB 1.403 33.089 31.700 -0.024 0.000 0.955 266 L N 2.212 123.380 121.223 -0.091 0.000 2.307 266 L HA 0.514 4.853 4.340 -0.001 0.000 0.284 266 L C 0.534 177.402 176.870 -0.003 0.000 1.023 266 L CA -0.274 54.544 54.840 -0.038 0.000 0.810 266 L CB 1.612 43.688 42.059 0.029 0.000 1.231 266 L HN 0.268 nan 8.230 nan 0.000 0.423 267 T N 1.310 115.844 114.554 -0.033 0.000 2.824 267 T HA 0.327 4.676 4.350 -0.001 0.000 0.282 267 T C -0.222 174.459 174.700 -0.032 0.000 0.993 267 T CA -0.837 61.248 62.100 -0.024 0.000 0.967 267 T CB 1.455 70.296 68.868 -0.046 0.000 0.960 267 T HN 0.671 nan 8.240 nan 0.000 0.441 268 N N 0.807 119.507 118.700 -0.001 0.000 2.347 268 N HA 0.100 4.839 4.740 -0.001 0.000 0.253 268 N C 1.407 176.911 175.510 -0.011 0.000 1.274 268 N CA -0.293 52.757 53.050 0.001 0.000 0.941 268 N CB 0.145 38.642 38.487 0.017 0.000 1.200 268 N HN 0.457 nan 8.380 nan 0.000 0.514 269 S N -1.372 114.331 115.700 0.004 0.000 2.469 269 S HA -0.083 4.387 4.470 -0.001 0.000 0.238 269 S C 0.923 175.524 174.600 0.001 0.000 0.998 269 S CA 0.547 58.753 58.200 0.010 0.000 0.957 269 S CB -0.343 62.876 63.200 0.032 0.000 0.764 269 S HN 0.567 nan 8.310 nan 0.000 0.514 270 K N 0.723 121.123 120.400 0.001 0.000 2.404 270 K HA 0.249 4.568 4.320 -0.001 0.000 0.194 270 K C 1.280 177.875 176.600 -0.008 0.000 1.023 270 K CA 0.564 56.850 56.287 -0.002 0.000 1.094 270 K CB 0.027 32.529 32.500 0.003 0.000 0.841 270 K HN 0.572 nan 8.250 nan 0.000 0.523 271 G N 2.088 110.880 108.800 -0.014 0.000 2.141 271 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.242 271 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.242 271 G C -0.187 174.710 174.900 -0.005 0.000 0.982 271 G CA 0.015 45.104 45.100 -0.018 0.000 0.662 271 G HN 0.391 nan 8.290 nan 0.000 0.527 272 Q N -0.278 119.525 119.800 0.005 0.000 2.227 272 Q HA 0.476 4.816 4.340 -0.001 0.000 0.245 272 Q C 0.101 176.118 176.000 0.028 0.000 0.926 272 Q CA -0.835 54.979 55.803 0.018 0.000 0.895 272 Q CB 0.899 29.651 28.738 0.023 0.000 1.230 272 Q HN 0.206 nan 8.270 nan 0.000 0.450 273 N N 0.549 119.272 118.700 0.038 0.000 2.420 273 N HA 0.036 4.775 4.740 -0.001 0.000 0.262 273 N C -0.468 175.093 175.510 0.084 0.000 1.144 273 N CA -0.052 53.030 53.050 0.054 0.000 0.952 273 N CB 0.551 39.071 38.487 0.055 0.000 1.081 273 N HN 0.594 nan 8.380 nan 0.000 0.480 274 C N 2.193 121.560 119.300 0.112 0.000 2.634 274 C HA 0.561 5.020 4.460 -0.001 0.000 0.268 274 C C 1.237 176.387 174.990 0.267 0.000 1.322 274 C CA 0.640 59.777 59.018 0.198 0.000 1.737 274 C CB -1.357 26.535 27.740 0.252 0.000 1.976 274 C HN 0.913 nan 8.230 nan 0.000 0.547 275 G N -1.391 107.500 108.800 0.153 0.000 2.332 275 G HA2 0.262 4.222 3.960 -0.001 0.000 0.265 275 G HA3 0.262 4.222 3.960 -0.001 0.000 0.265 275 G C -2.097 172.831 174.900 0.046 0.000 1.329 275 G CA -0.461 44.688 45.100 0.081 0.000 0.949 275 G HN 0.027 nan 8.290 nan 0.000 0.476 276 Y N 0.539 120.731 120.300 -0.181 0.000 2.470 276 Y HA 0.759 5.309 4.550 -0.001 0.000 0.341 276 Y C -0.007 175.768 175.900 -0.208 0.000 1.021 276 Y CA -0.835 57.174 58.100 -0.151 0.000 1.025 276 Y CB 2.071 40.453 38.460 -0.131 0.000 1.266 276 Y HN 0.703 nan 8.280 nan 0.000 0.448 277 R N 4.754 125.021 120.500 -0.389 0.000 2.445 277 R HA 0.547 4.886 4.340 -0.001 0.000 0.308 277 R C -0.735 175.382 176.300 -0.306 0.000 0.961 277 R CA -0.593 55.277 56.100 -0.383 0.000 0.862 277 R CB 0.925 31.068 30.300 -0.262 0.000 1.144 277 R HN 0.899 nan 8.270 nan 0.000 0.447 278 R N 3.273 123.569 120.500 -0.340 0.000 2.659 278 R HA 0.214 4.554 4.340 -0.001 0.000 0.418 278 R C -0.444 175.706 176.300 -0.249 0.000 1.076 278 R CA -0.283 55.700 56.100 -0.196 0.000 1.093 278 R CB 0.440 30.664 30.300 -0.127 0.000 1.400 278 R HN 0.773 nan 8.270 nan 0.000 0.583 279 C N -1.826 117.284 119.300 -0.316 0.000 3.295 279 C HA 0.619 5.078 4.460 -0.001 0.000 0.370 279 C C -0.412 174.497 174.990 -0.134 0.000 1.974 279 C CA -1.475 57.392 59.018 -0.252 0.000 1.282 279 C CB 1.213 28.729 27.740 -0.373 0.000 2.380 279 C HN 0.326 nan 8.230 nan 0.000 0.443 280 R N 1.232 121.693 120.500 -0.065 0.000 2.489 280 R HA 0.539 4.878 4.340 -0.001 0.000 0.287 280 R C 0.085 176.429 176.300 0.073 0.000 1.053 280 R CA 0.864 56.980 56.100 0.028 0.000 1.036 280 R CB 0.016 30.361 30.300 0.076 0.000 0.966 280 R HN 1.183 nan 8.270 nan 0.000 0.432 281 A N 3.237 126.119 122.820 0.103 0.000 2.354 281 A HA 0.255 4.575 4.320 -0.001 0.000 0.269 281 A C 0.865 178.545 177.584 0.161 0.000 1.109 281 A CA 0.051 52.175 52.037 0.144 0.000 0.800 281 A CB 0.550 19.643 19.000 0.154 0.000 1.045 281 A HN 1.008 nan 8.150 nan 0.000 0.489 282 S N 1.482 117.293 115.700 0.185 0.000 2.496 282 S HA 0.113 4.583 4.470 -0.001 0.000 0.224 282 S C 1.099 175.795 174.600 0.160 0.000 0.996 282 S CA 0.664 58.968 58.200 0.174 0.000 0.927 282 S CB 0.095 63.406 63.200 0.184 0.000 0.774 282 S HN 1.254 nan 8.310 nan 0.000 0.524 283 G N 1.934 110.852 108.800 0.196 0.000 4.098 283 G HA2 0.509 4.469 3.960 -0.001 0.000 0.300 283 G HA3 0.509 4.469 3.960 -0.001 0.000 0.300 283 G C 0.014 175.031 174.900 0.196 0.000 1.187 283 G CA -0.048 45.170 45.100 0.196 0.000 0.964 283 G HN 0.534 nan 8.290 nan 0.000 0.559 284 V N -2.625 117.389 119.914 0.165 0.000 3.096 284 V HA 0.592 4.712 4.120 -0.001 0.000 0.319 284 V C 1.427 177.578 176.094 0.095 0.000 1.103 284 V CA -0.934 61.476 62.300 0.183 0.000 1.016 284 V CB 1.728 33.724 31.823 0.287 0.000 1.090 284 V HN 0.038 nan 8.190 nan 0.000 0.449 285 L N 2.179 123.468 121.223 0.110 0.000 2.131 285 L HA -0.021 4.319 4.340 -0.001 0.000 0.210 285 L C 2.260 179.098 176.870 -0.054 0.000 1.092 285 L CA 2.901 57.764 54.840 0.038 0.000 0.759 285 L CB -0.639 41.467 42.059 0.078 0.000 0.903 285 L HN 1.073 nan 8.230 nan 0.000 0.435 286 T N -5.692 108.777 114.554 -0.143 0.000 3.169 286 T HA 0.020 4.370 4.350 -0.001 0.000 0.250 286 T C 1.519 176.156 174.700 -0.106 0.000 1.111 286 T CA 0.678 62.659 62.100 -0.199 0.000 1.010 286 T CB -0.659 67.956 68.868 -0.422 0.000 0.984 286 T HN 0.248 nan 8.240 nan 0.000 0.537 287 T N 1.908 116.430 114.554 -0.053 0.000 2.674 287 T HA -0.134 4.215 4.350 -0.001 0.000 0.265 287 T C 2.237 176.966 174.700 0.048 0.000 1.039 287 T CA 1.714 63.827 62.100 0.021 0.000 1.150 287 T CB -0.565 68.337 68.868 0.056 0.000 0.864 287 T HN 0.550 nan 8.240 nan 0.000 0.427 288 S N -0.132 115.563 115.700 -0.007 0.000 2.355 288 S HA -0.140 4.329 4.470 -0.001 0.000 0.222 288 S C 2.461 177.094 174.600 0.055 0.000 1.031 288 S CA 1.396 59.581 58.200 -0.025 0.000 0.993 288 S CB -0.954 62.100 63.200 -0.244 0.000 0.859 288 S HN 0.662 nan 8.310 nan 0.000 0.453 289 C N 1.281 120.594 119.300 0.020 0.000 2.436 289 C HA 0.107 4.566 4.460 -0.001 0.000 0.277 289 C C 2.862 177.921 174.990 0.116 0.000 1.241 289 C CA 1.216 60.274 59.018 0.067 0.000 1.721 289 C CB -1.789 25.944 27.740 -0.012 0.000 2.043 289 C HN 0.707 nan 8.230 nan 0.000 0.472 290 G N 0.341 109.209 108.800 0.113 0.000 2.418 290 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 290 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 290 G C 1.508 176.518 174.900 0.182 0.000 1.158 290 G CA 1.001 46.178 45.100 0.128 0.000 0.771 290 G HN 0.598 nan 8.290 nan 0.000 0.545 291 N N 0.377 119.209 118.700 0.221 0.000 2.166 291 N HA -0.073 4.667 4.740 -0.001 0.000 0.186 291 N C 2.333 177.961 175.510 0.197 0.000 1.019 291 N CA 1.522 54.765 53.050 0.322 0.000 0.856 291 N CB -0.561 38.074 38.487 0.245 0.000 0.993 291 N HN 0.228 nan 8.380 nan 0.000 0.426 292 T N 1.325 115.996 114.554 0.195 0.000 2.812 292 T HA 0.072 4.421 4.350 -0.001 0.000 0.264 292 T C 2.116 176.936 174.700 0.200 0.000 1.042 292 T CA 0.475 62.704 62.100 0.215 0.000 1.140 292 T CB -0.135 68.946 68.868 0.356 0.000 0.870 292 T HN 0.107 nan 8.240 nan 0.000 0.445 293 L N 0.669 121.983 121.223 0.151 0.000 2.017 293 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 293 L C 2.921 179.893 176.870 0.170 0.000 1.073 293 L CA 1.231 56.132 54.840 0.102 0.000 0.745 293 L CB -0.950 41.123 42.059 0.022 0.000 0.894 293 L HN 0.256 nan 8.230 nan 0.000 0.432 294 T N -1.408 113.270 114.554 0.206 0.000 2.777 294 T HA -0.229 4.120 4.350 -0.001 0.000 0.266 294 T C 2.005 176.901 174.700 0.327 0.000 1.040 294 T CA 1.459 63.713 62.100 0.256 0.000 1.141 294 T CB -0.412 68.650 68.868 0.324 0.000 0.868 294 T HN 0.489 nan 8.240 nan 0.000 0.444 295 C N 0.643 120.156 119.300 0.355 0.000 2.446 295 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 295 C C 2.383 177.505 174.990 0.221 0.000 1.275 295 C CA 0.409 59.594 59.018 0.279 0.000 1.727 295 C CB -1.428 26.358 27.740 0.077 0.000 2.010 295 C HN 0.661 nan 8.230 nan 0.000 0.486 296 Y N 1.073 121.429 120.300 0.093 0.000 2.181 296 Y HA -0.105 4.444 4.550 -0.001 0.000 0.288 296 Y C 2.163 178.079 175.900 0.025 0.000 1.146 296 Y CA 2.074 60.210 58.100 0.060 0.000 1.164 296 Y CB -0.518 37.969 38.460 0.045 0.000 0.982 296 Y HN 0.339 nan 8.280 nan 0.000 0.515 297 L N 1.056 122.371 121.223 0.153 0.000 1.994 297 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 297 L C 2.101 178.891 176.870 -0.134 0.000 1.071 297 L CA 2.001 56.810 54.840 -0.052 0.000 0.745 297 L CB -0.857 41.132 42.059 -0.117 0.000 0.892 297 L HN 0.137 nan 8.230 nan 0.000 0.431 298 K N -0.498 119.903 120.400 0.001 0.000 2.057 298 K HA -0.038 4.282 4.320 -0.001 0.000 0.206 298 K C 2.093 178.720 176.600 0.044 0.000 1.050 298 K CA 1.250 57.560 56.287 0.038 0.000 0.935 298 K CB -0.397 32.223 32.500 0.199 0.000 0.715 298 K HN 0.482 nan 8.250 nan 0.000 0.439 299 A N 1.232 124.063 122.820 0.018 0.000 1.898 299 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 299 A C 2.195 179.787 177.584 0.014 0.000 1.181 299 A CA 1.828 53.886 52.037 0.034 0.000 0.620 299 A CB -0.526 18.552 19.000 0.130 0.000 0.819 299 A HN 0.193 nan 8.150 nan 0.000 0.442 300 S N 0.329 115.924 115.700 -0.175 0.000 2.368 300 S HA -0.079 4.391 4.470 -0.001 0.000 0.225 300 S C 2.273 176.818 174.600 -0.090 0.000 1.030 300 S CA 1.290 59.361 58.200 -0.216 0.000 0.999 300 S CB -0.526 62.409 63.200 -0.442 0.000 0.844 300 S HN 0.805 nan 8.310 nan 0.000 0.459 301 A N 1.620 124.405 122.820 -0.058 0.000 1.898 301 A HA 0.226 4.545 4.320 -0.001 0.000 0.216 301 A C 2.374 180.014 177.584 0.094 0.000 1.181 301 A CA 1.528 53.593 52.037 0.047 0.000 0.620 301 A CB -1.072 17.970 19.000 0.071 0.000 0.819 301 A HN 0.520 nan 8.150 nan 0.000 0.442 302 A N -0.962 121.916 122.820 0.096 0.000 1.972 302 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 302 A C 2.244 179.854 177.584 0.044 0.000 1.169 302 A CA 1.610 53.579 52.037 -0.114 0.000 0.635 302 A CB -1.241 17.314 19.000 -0.741 0.000 0.810 302 A HN 0.596 nan 8.150 nan 0.000 0.446 303 C N -0.936 118.475 119.300 0.185 0.000 2.425 303 C HA -0.086 4.374 4.460 -0.001 0.000 0.277 303 C C 2.865 177.870 174.990 0.025 0.000 1.280 303 C CA 1.111 60.253 59.018 0.207 0.000 1.744 303 C CB -1.302 26.513 27.740 0.125 0.000 1.989 303 C HN 0.604 nan 8.230 nan 0.000 0.491 304 R N 0.948 121.378 120.500 -0.117 0.000 2.073 304 R HA -0.046 4.293 4.340 -0.001 0.000 0.229 304 R C 2.471 178.512 176.300 -0.432 0.000 1.120 304 R CA 1.460 57.363 56.100 -0.329 0.000 0.967 304 R CB -0.530 29.434 30.300 -0.559 0.000 0.862 304 R HN 0.527 nan 8.270 nan 0.000 0.436 305 A N 1.544 124.139 122.820 -0.374 0.000 1.865 305 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 305 A C 2.331 179.899 177.584 -0.026 0.000 1.191 305 A CA 1.889 53.855 52.037 -0.119 0.000 0.623 305 A CB -0.748 18.243 19.000 -0.015 0.000 0.826 305 A HN 0.404 nan 8.150 nan 0.000 0.444 306 A N -1.331 121.498 122.820 0.015 0.000 2.172 306 A HA 0.086 4.405 4.320 -0.001 0.000 0.216 306 A C 1.108 178.716 177.584 0.041 0.000 1.154 306 A CA 1.258 53.333 52.037 0.063 0.000 0.701 306 A CB -0.555 18.545 19.000 0.167 0.000 0.789 306 A HN 0.573 nan 8.150 nan 0.000 0.465 307 K N -1.359 119.047 120.400 0.010 0.000 3.071 307 K HA -0.165 4.155 4.320 -0.001 0.000 0.265 307 K C -0.744 175.867 176.600 0.019 0.000 1.060 307 K CA 0.506 56.797 56.287 0.008 0.000 0.767 307 K CB -2.101 30.408 32.500 0.016 0.000 1.241 307 K HN 0.557 nan 8.250 nan 0.000 0.486 308 L N 1.072 122.315 121.223 0.033 0.000 2.416 308 L HA 0.086 4.425 4.340 -0.001 0.000 0.272 308 L C 1.048 177.924 176.870 0.010 0.000 1.161 308 L CA 0.085 54.945 54.840 0.033 0.000 0.845 308 L CB 0.491 42.587 42.059 0.062 0.000 1.119 308 L HN 0.224 nan 8.230 nan 0.000 0.464 309 Q N 2.735 122.536 119.800 0.001 0.000 2.279 309 Q HA 0.022 4.361 4.340 -0.001 0.000 0.256 309 Q C -0.380 175.604 176.000 -0.027 0.000 0.937 309 Q CA -0.408 55.388 55.803 -0.012 0.000 0.933 309 Q CB 0.696 29.424 28.738 -0.015 0.000 1.189 309 Q HN 0.555 nan 8.270 nan 0.000 0.417 310 D N 2.225 122.610 120.400 -0.025 0.000 2.737 310 D HA -0.187 4.452 4.640 -0.001 0.000 0.238 310 D C -1.341 174.932 176.300 -0.045 0.000 1.157 310 D CA 0.299 54.279 54.000 -0.034 0.000 0.694 310 D CB -1.141 39.631 40.800 -0.047 0.000 1.021 310 D HN 0.484 nan 8.370 nan 0.000 0.420 311 C N 0.780 120.060 119.300 -0.034 0.000 2.637 311 C HA 0.521 4.981 4.460 -0.001 0.000 0.418 311 C C 0.879 175.849 174.990 -0.034 0.000 1.319 311 C CA 0.084 59.076 59.018 -0.044 0.000 1.949 311 C CB 0.538 28.261 27.740 -0.029 0.000 2.639 311 C HN 0.457 nan 8.230 nan 0.000 0.594 312 T N 5.982 120.504 114.554 -0.053 0.000 2.881 312 T HA 0.524 4.874 4.350 -0.001 0.000 0.290 312 T C -0.491 174.205 174.700 -0.007 0.000 1.000 312 T CA -0.303 61.795 62.100 -0.003 0.000 0.978 312 T CB 1.078 69.915 68.868 -0.052 0.000 0.997 312 T HN 0.552 nan 8.240 nan 0.000 0.443 313 M N 2.979 122.633 119.600 0.090 0.000 2.598 313 M HA 0.659 5.139 4.480 -0.001 0.000 0.317 313 M C -1.437 175.007 176.300 0.240 0.000 1.179 313 M CA -1.159 54.191 55.300 0.082 0.000 0.936 313 M CB 2.192 34.821 32.600 0.050 0.000 1.713 313 M HN 0.313 nan 8.290 nan 0.000 0.460 314 L N 2.476 123.805 121.223 0.177 0.000 2.406 314 L HA 0.711 5.051 4.340 -0.001 0.000 0.272 314 L C -1.515 175.411 176.870 0.093 0.000 0.980 314 L CA -0.529 54.437 54.840 0.210 0.000 0.831 314 L CB 1.965 44.168 42.059 0.239 0.000 1.253 314 L HN 0.495 nan 8.230 nan 0.000 0.406 315 V N 4.182 124.144 119.914 0.080 0.000 2.588 315 V HA 0.605 4.725 4.120 -0.001 0.000 0.304 315 V C -0.842 175.183 176.094 -0.114 0.000 1.042 315 V CA -0.647 61.677 62.300 0.040 0.000 0.877 315 V CB 2.021 33.945 31.823 0.168 0.000 0.996 315 V HN 0.804 nan 8.190 nan 0.000 0.425 316 N N 3.352 121.945 118.700 -0.178 0.000 2.609 316 N HA 0.624 5.364 4.740 -0.001 0.000 0.268 316 N C 0.466 175.943 175.510 -0.056 0.000 1.106 316 N CA 0.526 53.310 53.050 -0.444 0.000 0.823 316 N CB 1.795 39.909 38.487 -0.622 0.000 1.263 316 N HN 1.126 nan 8.380 nan 0.000 0.533 317 G N 2.279 111.182 108.800 0.172 0.000 2.611 317 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.301 317 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.301 317 G C 0.445 175.235 174.900 -0.183 0.000 1.233 317 G CA 0.656 45.791 45.100 0.059 0.000 0.993 317 G HN 0.645 nan 8.290 nan 0.000 0.553 318 D N 1.529 121.695 120.400 -0.390 0.000 2.336 318 D HA 0.137 4.776 4.640 -0.001 0.000 0.229 318 D C 0.149 176.402 176.300 -0.078 0.000 1.061 318 D CA 0.764 54.488 54.000 -0.461 0.000 0.875 318 D CB -0.323 40.021 40.800 -0.760 0.000 0.904 318 D HN 0.380 nan 8.370 nan 0.000 0.525 319 D N 0.811 121.191 120.400 -0.032 0.000 2.365 319 D HA 0.304 4.943 4.640 -0.001 0.000 0.237 319 D C -0.603 175.714 176.300 0.030 0.000 1.190 319 D CA -0.391 53.622 54.000 0.022 0.000 0.867 319 D CB 1.149 41.951 40.800 0.003 0.000 1.050 319 D HN 0.124 nan 8.370 nan 0.000 0.491 320 L N 3.428 124.706 121.223 0.090 0.000 2.329 320 L HA 0.623 4.963 4.340 -0.001 0.000 0.279 320 L C -1.358 175.509 176.870 -0.004 0.000 1.014 320 L CA -0.690 54.191 54.840 0.068 0.000 0.814 320 L CB 1.763 43.912 42.059 0.151 0.000 1.257 320 L HN 0.137 nan 8.230 nan 0.000 0.424 321 V N 5.282 125.152 119.914 -0.074 0.000 2.540 321 V HA 0.600 4.719 4.120 -0.001 0.000 0.302 321 V C -0.629 175.283 176.094 -0.303 0.000 1.035 321 V CA -0.655 61.536 62.300 -0.183 0.000 0.873 321 V CB 1.978 33.735 31.823 -0.111 0.000 0.992 321 V HN 0.560 nan 8.190 nan 0.000 0.428 322 V N 6.159 125.696 119.914 -0.630 0.000 2.495 322 V HA 0.571 4.690 4.120 -0.001 0.000 0.298 322 V C -0.430 175.387 176.094 -0.460 0.000 1.031 322 V CA -0.413 61.506 62.300 -0.636 0.000 0.871 322 V CB 1.904 33.065 31.823 -1.105 0.000 0.988 322 V HN 0.693 nan 8.190 nan 0.000 0.432 323 I N 5.166 125.590 120.570 -0.243 0.000 2.436 323 I HA 0.691 4.860 4.170 -0.001 0.000 0.289 323 I C -0.091 175.935 176.117 -0.152 0.000 1.010 323 I CA -0.307 60.908 61.300 -0.142 0.000 1.098 323 I CB 1.724 39.688 38.000 -0.061 0.000 1.266 323 I HN 0.876 nan 8.210 nan 0.000 0.434 324 C N 2.372 121.584 119.300 -0.147 0.000 3.335 324 C HA 0.579 5.039 4.460 -0.001 0.000 0.356 324 C C -0.669 174.235 174.990 -0.144 0.000 1.570 324 C CA -0.907 58.040 59.018 -0.119 0.000 1.271 324 C CB 1.825 29.530 27.740 -0.060 0.000 1.873 324 C HN 0.620 nan 8.230 nan 0.000 0.439 325 E N 1.767 121.906 120.200 -0.102 0.000 2.259 325 E HA 0.292 4.641 4.350 -0.001 0.000 0.281 325 E C 0.047 176.617 176.600 -0.049 0.000 1.037 325 E CA 0.441 56.782 56.400 -0.098 0.000 0.854 325 E CB 1.716 31.372 29.700 -0.074 0.000 1.051 325 E HN 0.708 nan 8.360 nan 0.000 0.409 326 S N 1.797 117.479 115.700 -0.031 0.000 2.560 326 S HA 0.179 4.648 4.470 -0.001 0.000 0.284 326 S C 0.647 175.260 174.600 0.023 0.000 1.327 326 S CA 0.154 58.383 58.200 0.049 0.000 1.055 326 S CB 0.557 63.834 63.200 0.128 0.000 0.868 326 S HN 0.543 nan 8.310 nan 0.000 0.506 327 A N 3.588 126.430 122.820 0.036 0.000 2.465 327 A HA 0.637 4.956 4.320 -0.001 0.000 0.255 327 A C 0.971 178.563 177.584 0.013 0.000 1.274 327 A CA 0.328 52.374 52.037 0.016 0.000 0.920 327 A CB -0.926 18.083 19.000 0.016 0.000 1.033 327 A HN 1.860 nan 8.150 nan 0.000 0.516 328 G N -1.995 106.817 108.800 0.020 0.000 2.515 328 G HA2 0.003 3.962 3.960 -0.001 0.000 0.686 328 G HA3 0.003 3.962 3.960 -0.001 0.000 0.686 328 G C 0.371 175.283 174.900 0.020 0.000 1.274 328 G CA -0.176 44.918 45.100 -0.009 0.000 0.874 328 G HN 0.288 nan 8.290 nan 0.000 0.631 329 T N 0.560 115.102 114.554 -0.021 0.000 2.643 329 T HA -0.125 4.225 4.350 -0.001 0.000 0.264 329 T C 2.432 177.164 174.700 0.053 0.000 1.045 329 T CA 2.129 64.239 62.100 0.018 0.000 1.155 329 T CB -0.243 68.603 68.868 -0.036 0.000 0.863 329 T HN 0.513 nan 8.240 nan 0.000 0.420 330 Q N 0.767 120.580 119.800 0.022 0.000 2.119 330 Q HA -0.046 4.294 4.340 -0.001 0.000 0.201 330 Q C 2.322 178.335 176.000 0.021 0.000 0.972 330 Q CA 1.226 57.041 55.803 0.020 0.000 0.847 330 Q CB -0.364 28.379 28.738 0.008 0.000 0.903 330 Q HN 0.575 nan 8.270 nan 0.000 0.433 331 E N 0.852 121.065 120.200 0.021 0.000 2.077 331 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 331 E C 1.656 178.272 176.600 0.027 0.000 0.989 331 E CA 1.281 57.693 56.400 0.020 0.000 0.800 331 E CB -0.085 29.627 29.700 0.018 0.000 0.746 331 E HN 0.282 nan 8.360 nan 0.000 0.452 332 D N -0.139 120.291 120.400 0.050 0.000 2.117 332 D HA -0.089 4.550 4.640 -0.001 0.000 0.198 332 D C 1.855 178.163 176.300 0.013 0.000 0.982 332 D CA 1.445 55.478 54.000 0.055 0.000 0.828 332 D CB -0.361 40.525 40.800 0.144 0.000 0.967 332 D HN 0.198 nan 8.370 nan 0.000 0.464 333 A N 0.935 123.772 122.820 0.028 0.000 1.902 333 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 333 A C 2.283 179.857 177.584 -0.016 0.000 1.181 333 A CA 2.215 54.251 52.037 -0.001 0.000 0.623 333 A CB -0.641 18.369 19.000 0.017 0.000 0.818 333 A HN 0.238 nan 8.150 nan 0.000 0.443 334 A N 0.245 123.064 122.820 -0.003 0.000 1.898 334 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 334 A C 2.519 180.101 177.584 -0.004 0.000 1.181 334 A CA 2.180 54.216 52.037 -0.002 0.000 0.620 334 A CB -0.983 18.020 19.000 0.005 0.000 0.819 334 A HN 1.008 nan 8.150 nan 0.000 0.442 335 S N -0.242 115.455 115.700 -0.004 0.000 2.383 335 S HA -0.154 4.316 4.470 -0.001 0.000 0.229 335 S C 1.772 176.366 174.600 -0.010 0.000 1.030 335 S CA 1.631 59.834 58.200 0.005 0.000 1.002 335 S CB -0.596 62.611 63.200 0.012 0.000 0.829 335 S HN 0.234 nan 8.310 nan 0.000 0.467 336 L N 1.788 122.953 121.223 -0.097 0.000 2.046 336 L HA 0.079 4.419 4.340 -0.001 0.000 0.208 336 L C 2.943 179.792 176.870 -0.035 0.000 1.077 336 L CA 1.618 56.337 54.840 -0.202 0.000 0.747 336 L CB -0.667 41.167 42.059 -0.375 0.000 0.896 336 L HN 0.293 nan 8.230 nan 0.000 0.432 337 R N -1.269 119.219 120.500 -0.020 0.000 2.105 337 R HA -0.128 4.212 4.340 -0.001 0.000 0.239 337 R C 2.137 178.456 176.300 0.030 0.000 1.135 337 R CA 1.376 57.484 56.100 0.014 0.000 0.967 337 R CB -0.603 29.698 30.300 0.001 0.000 0.861 337 R HN 0.224 nan 8.270 nan 0.000 0.442 338 V N 0.637 120.570 119.914 0.031 0.000 2.515 338 V HA -0.228 3.892 4.120 -0.001 0.000 0.250 338 V C 1.845 177.956 176.094 0.028 0.000 1.058 338 V CA 1.574 63.888 62.300 0.023 0.000 1.064 338 V CB -0.518 31.320 31.823 0.025 0.000 0.675 338 V HN 0.228 nan 8.190 nan 0.000 0.461 339 F N 1.248 121.156 119.950 -0.069 0.000 2.128 339 F HA -0.151 4.375 4.527 -0.001 0.000 0.295 339 F C 2.428 178.183 175.800 -0.075 0.000 1.100 339 F CA 2.115 60.072 58.000 -0.072 0.000 1.260 339 F CB -0.447 38.501 39.000 -0.087 0.000 1.009 339 F HN 0.070 nan 8.300 nan 0.000 0.476 340 T N 0.266 114.916 114.554 0.160 0.000 2.746 340 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 340 T C 1.713 176.403 174.700 -0.017 0.000 1.039 340 T CA 1.821 64.013 62.100 0.154 0.000 1.142 340 T CB -0.344 68.670 68.868 0.243 0.000 0.866 340 T HN 0.372 nan 8.240 nan 0.000 0.444 341 E N 0.945 121.118 120.200 -0.046 0.000 2.085 341 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 341 E C 2.543 179.017 176.600 -0.210 0.000 0.994 341 E CA 1.073 57.417 56.400 -0.094 0.000 0.801 341 E CB -0.233 29.424 29.700 -0.071 0.000 0.743 341 E HN 0.482 nan 8.360 nan 0.000 0.453 342 A N 1.275 123.915 122.820 -0.300 0.000 1.858 342 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 342 A C 2.171 179.319 177.584 -0.726 0.000 1.190 342 A CA 1.417 53.123 52.037 -0.552 0.000 0.617 342 A CB -0.396 18.333 19.000 -0.451 0.000 0.827 342 A HN 0.125 nan 8.150 nan 0.000 0.443 343 M N -0.178 119.128 119.600 -0.490 0.000 2.082 343 M HA -0.154 4.325 4.480 -0.001 0.000 0.258 343 M C 2.204 178.458 176.300 -0.076 0.000 1.069 343 M CA 2.268 57.422 55.300 -0.243 0.000 1.102 343 M CB -2.049 30.365 32.600 -0.310 0.000 1.336 343 M HN 0.485 nan 8.290 nan 0.000 0.404 344 T N -0.126 114.377 114.554 -0.085 0.000 2.746 344 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 344 T C 1.969 176.619 174.700 -0.083 0.000 1.039 344 T CA 1.143 63.223 62.100 -0.033 0.000 1.142 344 T CB -0.220 68.633 68.868 -0.025 0.000 0.866 344 T HN 0.382 nan 8.240 nan 0.000 0.444 345 R N -0.087 120.287 120.500 -0.210 0.000 2.120 345 R HA -0.051 4.289 4.340 -0.001 0.000 0.234 345 R C 1.752 177.997 176.300 -0.091 0.000 1.123 345 R CA 1.070 57.054 56.100 -0.192 0.000 0.975 345 R CB -0.235 29.880 30.300 -0.309 0.000 0.866 345 R HN 0.432 nan 8.270 nan 0.000 0.446 346 Y N -0.825 119.448 120.300 -0.046 0.000 2.529 346 Y HA 0.082 4.631 4.550 -0.001 0.000 0.290 346 Y C 1.323 177.205 175.900 -0.029 0.000 1.177 346 Y CA -0.132 57.933 58.100 -0.058 0.000 1.305 346 Y CB 0.290 38.742 38.460 -0.015 0.000 1.047 346 Y HN -0.002 nan 8.280 nan 0.000 0.522 347 S N -1.834 113.941 115.700 0.125 0.000 2.163 347 S HA -0.106 4.363 4.470 -0.001 0.000 0.255 347 S C 0.172 174.841 174.600 0.116 0.000 1.361 347 S CA 0.438 58.696 58.200 0.095 0.000 1.162 347 S CB -1.570 61.670 63.200 0.067 0.000 1.460 347 S HN 0.493 nan 8.310 nan 0.000 0.653 348 A N 2.129 125.044 122.820 0.159 0.000 2.938 348 A HA 0.648 4.968 4.320 -0.001 0.000 0.344 348 A C -2.579 175.182 177.584 0.295 0.000 1.142 348 A CA -1.270 50.913 52.037 0.244 0.000 0.841 348 A CB 0.621 19.837 19.000 0.360 0.000 1.083 348 A HN 0.353 nan 8.150 nan 0.000 0.479 349 P HA 0.348 nan 4.420 nan 0.000 0.274 349 P C -2.949 174.423 177.300 0.121 0.000 1.231 349 P CA -1.421 61.773 63.100 0.157 0.000 0.790 349 P CB 0.800 32.521 31.700 0.034 0.000 0.951 350 P HA 0.121 nan 4.420 nan 0.000 0.282 350 P C 0.941 178.156 177.300 -0.142 0.000 1.259 350 P CA -0.116 62.809 63.100 -0.292 0.000 0.826 350 P CB 0.785 32.133 31.700 -0.586 0.000 1.064 351 G N 1.109 109.831 108.800 -0.129 0.000 2.402 351 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.216 351 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.216 351 G C 0.037 174.892 174.900 -0.074 0.000 1.162 351 G CA 0.591 45.651 45.100 -0.067 0.000 0.777 351 G HN 0.511 nan 8.290 nan 0.000 0.539 352 D N -0.087 120.252 120.400 -0.102 0.000 2.896 352 D HA 0.342 4.982 4.640 -0.001 0.000 0.241 352 D C -2.830 173.411 176.300 -0.097 0.000 1.188 352 D CA -1.133 52.821 54.000 -0.076 0.000 0.879 352 D CB 2.321 43.088 40.800 -0.054 0.000 1.553 352 D HN -0.110 nan 8.370 nan 0.000 0.515 353 P HA 0.114 nan 4.420 nan 0.000 0.265 353 P C -2.238 175.046 177.300 -0.027 0.000 1.193 353 P CA -0.687 62.393 63.100 -0.034 0.000 0.765 353 P CB -0.173 31.519 31.700 -0.013 0.000 0.823 354 P HA 0.115 nan 4.420 nan 0.000 0.270 354 P C -0.733 176.527 177.300 -0.067 0.000 1.223 354 P CA 0.059 63.162 63.100 0.004 0.000 0.785 354 P CB 0.585 32.292 31.700 0.013 0.000 0.923 355 Q N 1.161 120.937 119.800 -0.040 0.000 2.323 355 Q HA 0.469 4.808 4.340 -0.001 0.000 0.271 355 Q C -2.612 173.363 176.000 -0.041 0.000 1.048 355 Q CA -2.199 53.579 55.803 -0.042 0.000 0.792 355 Q CB 1.605 30.339 28.738 -0.006 0.000 1.280 355 Q HN 0.237 nan 8.270 nan 0.000 0.441 356 P HA 0.125 nan 4.420 nan 0.000 0.271 356 P C -0.853 176.304 177.300 -0.238 0.000 1.220 356 P CA 0.008 63.020 63.100 -0.146 0.000 0.768 356 P CB 0.727 32.349 31.700 -0.130 0.000 0.848 357 E N 2.139 122.161 120.200 -0.297 0.000 2.238 357 E HA 0.212 4.561 4.350 -0.001 0.000 0.267 357 E C -0.418 175.944 176.600 -0.397 0.000 0.887 357 E CA -0.418 55.835 56.400 -0.245 0.000 0.769 357 E CB 1.404 31.070 29.700 -0.055 0.000 1.187 357 E HN 0.461 nan 8.360 nan 0.000 0.416 358 Y N -0.130 120.310 120.300 0.234 0.000 2.467 358 Y HA 0.133 4.683 4.550 -0.001 0.000 0.250 358 Y C 0.388 176.538 175.900 0.416 0.000 1.155 358 Y CA -0.358 57.931 58.100 0.315 0.000 1.249 358 Y CB 0.993 39.545 38.460 0.155 0.000 1.146 358 Y HN 0.260 nan 8.280 nan 0.000 0.524 359 D N 0.537 121.097 120.400 0.267 0.000 2.549 359 D HA 0.111 4.751 4.640 -0.001 0.000 0.251 359 D C 0.742 176.816 176.300 -0.377 0.000 1.153 359 D CA -0.245 53.771 54.000 0.026 0.000 0.861 359 D CB 1.373 42.197 40.800 0.040 0.000 1.207 359 D HN 0.152 nan 8.370 nan 0.000 0.543 360 L N 3.249 123.885 121.223 -0.979 0.000 2.081 360 L HA -0.141 4.198 4.340 -0.001 0.000 0.212 360 L C 1.804 178.338 176.870 -0.559 0.000 1.080 360 L CA 1.499 55.607 54.840 -1.220 0.000 0.754 360 L CB 0.036 41.163 42.059 -1.553 0.000 0.893 360 L HN 0.610 nan 8.230 nan 0.000 0.433 361 E N -0.107 119.869 120.200 -0.374 0.000 2.209 361 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 361 E C 1.968 178.471 176.600 -0.161 0.000 0.993 361 E CA 0.792 57.060 56.400 -0.219 0.000 0.819 361 E CB -0.004 29.614 29.700 -0.138 0.000 0.745 361 E HN 0.587 nan 8.360 nan 0.000 0.477 362 L N 0.859 121.991 121.223 -0.151 0.000 2.591 362 L HA 0.200 4.540 4.340 -0.001 0.000 0.228 362 L C 0.410 177.228 176.870 -0.087 0.000 1.133 362 L CA -0.182 54.603 54.840 -0.092 0.000 0.880 362 L CB 0.198 42.225 42.059 -0.053 0.000 1.033 362 L HN 0.068 nan 8.230 nan 0.000 0.450 363 I N 0.191 120.685 120.570 -0.127 0.000 2.312 363 I HA 0.129 4.299 4.170 -0.001 0.000 0.291 363 I C -0.071 176.001 176.117 -0.075 0.000 1.031 363 I CA 0.216 61.460 61.300 -0.092 0.000 1.293 363 I CB 1.275 39.200 38.000 -0.125 0.000 1.403 363 I HN -0.085 nan 8.210 nan 0.000 0.484 364 T N 4.733 119.264 114.554 -0.038 0.000 2.786 364 T HA 0.451 4.800 4.350 -0.001 0.000 0.283 364 T C -0.450 174.247 174.700 -0.005 0.000 0.992 364 T CA -0.533 61.552 62.100 -0.024 0.000 0.954 364 T CB 1.391 70.247 68.868 -0.020 0.000 0.934 364 T HN 0.575 nan 8.240 nan 0.000 0.440 365 S N 1.060 116.760 115.700 -0.000 0.000 2.541 365 S HA 0.402 4.872 4.470 -0.001 0.000 0.271 365 S C 0.043 174.658 174.600 0.024 0.000 1.133 365 S CA -0.519 57.688 58.200 0.012 0.000 0.876 365 S CB 0.659 63.858 63.200 -0.002 0.000 1.105 365 S HN 0.979 nan 8.310 nan 0.000 0.470 366 C N 2.888 122.208 119.300 0.033 0.000 4.268 366 C HA -0.148 4.312 4.460 -0.001 0.000 0.299 366 C C 1.168 176.211 174.990 0.089 0.000 1.429 366 C CA 0.771 59.824 59.018 0.058 0.000 2.018 366 C CB -3.274 24.492 27.740 0.043 0.000 1.277 366 C HN 1.463 nan 8.230 nan 0.000 0.767 367 S N -1.404 114.336 115.700 0.067 0.000 3.445 367 S HA -0.213 4.256 4.470 -0.001 0.000 0.319 367 S C 0.383 175.017 174.600 0.057 0.000 1.209 367 S CA 1.395 59.629 58.200 0.056 0.000 0.934 367 S CB -1.259 61.985 63.200 0.074 0.000 0.999 367 S HN 1.916 nan 8.310 nan 0.000 0.582 368 S N 0.698 116.439 115.700 0.068 0.000 2.651 368 S HA 0.824 5.293 4.470 -0.001 0.000 0.279 368 S C -1.049 173.570 174.600 0.032 0.000 1.148 368 S CA -0.609 57.645 58.200 0.089 0.000 0.837 368 S CB 2.151 65.479 63.200 0.212 0.000 1.138 368 S HN 0.546 nan 8.310 nan 0.000 0.478 369 N N -0.607 118.104 118.700 0.017 0.000 2.396 369 N HA 0.380 5.120 4.740 -0.001 0.000 0.275 369 N C -1.562 173.891 175.510 -0.096 0.000 1.218 369 N CA -0.678 52.339 53.050 -0.054 0.000 0.812 369 N CB 1.567 40.009 38.487 -0.075 0.000 1.592 369 N HN 0.482 nan 8.380 nan 0.000 0.480 370 V N 0.651 120.473 119.914 -0.154 0.000 2.614 370 V HA 0.374 4.493 4.120 -0.001 0.000 0.291 370 V C 0.548 176.493 176.094 -0.249 0.000 1.049 370 V CA 0.133 62.312 62.300 -0.201 0.000 1.038 370 V CB 0.829 32.524 31.823 -0.213 0.000 0.980 370 V HN 0.844 nan 8.190 nan 0.000 0.481 371 S N 2.800 118.246 115.700 -0.423 0.000 2.732 371 S HA 0.862 5.332 4.470 -0.001 0.000 0.293 371 S C -0.950 173.430 174.600 -0.367 0.000 1.159 371 S CA -0.280 57.683 58.200 -0.395 0.000 0.847 371 S CB 2.084 65.060 63.200 -0.373 0.000 1.169 371 S HN 1.051 nan 8.310 nan 0.000 0.501 372 V N -0.405 119.422 119.914 -0.145 0.000 2.823 372 V HA 1.071 5.191 4.120 -0.001 0.000 0.312 372 V C -0.241 175.804 176.094 -0.081 0.000 1.072 372 V CA -0.195 61.984 62.300 -0.201 0.000 0.937 372 V CB 0.812 32.386 31.823 -0.416 0.000 1.013 372 V HN 1.266 nan 8.190 nan 0.000 0.430 373 A N 2.872 125.513 122.820 -0.298 0.000 2.566 373 A HA 0.968 5.287 4.320 -0.001 0.000 0.291 373 A C -1.220 175.872 177.584 -0.820 0.000 1.278 373 A CA -0.752 50.959 52.037 -0.544 0.000 0.711 373 A CB 1.475 19.991 19.000 -0.805 0.000 1.332 373 A HN 1.140 nan 8.150 nan 0.000 0.478 374 H N 0.042 118.784 119.070 -0.547 0.000 2.600 374 H HA 0.474 5.029 4.556 -0.001 0.000 0.357 374 H C -0.856 174.205 175.328 -0.445 0.000 1.106 374 H CA -0.349 55.395 56.048 -0.505 0.000 1.193 374 H CB 1.444 30.832 29.762 -0.624 0.000 1.594 374 H HN 0.814 nan 8.280 nan 0.000 0.526 375 D N 1.179 121.518 120.400 -0.102 0.000 2.440 375 D HA 0.202 4.841 4.640 -0.001 0.000 0.269 375 D C 1.327 177.746 176.300 0.198 0.000 1.249 375 D CA -0.253 53.758 54.000 0.018 0.000 1.055 375 D CB 0.307 41.111 40.800 0.007 0.000 1.104 375 D HN 0.501 nan 8.370 nan 0.000 0.561 376 A N -0.230 122.693 122.820 0.172 0.000 1.940 376 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 376 A C 2.090 179.756 177.584 0.136 0.000 1.176 376 A CA 2.535 54.667 52.037 0.158 0.000 0.631 376 A CB -1.284 17.766 19.000 0.083 0.000 0.814 376 A HN 0.657 nan 8.150 nan 0.000 0.446 377 S N -1.816 113.943 115.700 0.098 0.000 2.555 377 S HA 0.312 4.781 4.470 -0.001 0.000 0.230 377 S C 1.491 176.139 174.600 0.080 0.000 0.978 377 S CA 1.266 59.510 58.200 0.073 0.000 0.934 377 S CB -0.368 62.863 63.200 0.051 0.000 0.766 377 S HN 1.987 nan 8.310 nan 0.000 0.533 378 G N 0.745 109.612 108.800 0.112 0.000 2.176 378 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.232 378 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.232 378 G C -0.015 174.952 174.900 0.112 0.000 0.986 378 G CA 0.168 45.316 45.100 0.080 0.000 0.643 378 G HN 0.729 nan 8.290 nan 0.000 0.522 379 K N 1.158 121.601 120.400 0.073 0.000 2.350 379 K HA 0.403 4.722 4.320 -0.001 0.000 0.279 379 K C 0.815 177.396 176.600 -0.032 0.000 1.027 379 K CA -0.590 55.722 56.287 0.041 0.000 0.969 379 K CB 0.263 32.772 32.500 0.015 0.000 0.954 379 K HN 0.320 nan 8.250 nan 0.000 0.474 380 R N 1.979 122.413 120.500 -0.109 0.000 2.489 380 R HA 0.144 4.484 4.340 -0.001 0.000 0.287 380 R C -0.728 175.347 176.300 -0.375 0.000 1.053 380 R CA -0.334 55.512 56.100 -0.422 0.000 1.036 380 R CB 0.769 30.822 30.300 -0.412 0.000 0.966 380 R HN 0.243 nan 8.270 nan 0.000 0.432 381 V N 4.759 124.386 119.914 -0.478 0.000 2.525 381 V HA 0.257 4.377 4.120 -0.001 0.000 0.299 381 V C -0.934 174.964 176.094 -0.327 0.000 1.034 381 V CA -0.876 61.252 62.300 -0.286 0.000 0.863 381 V CB 1.281 32.998 31.823 -0.176 0.000 0.999 381 V HN 0.587 nan 8.190 nan 0.000 0.423 382 Y N 5.094 125.387 120.300 -0.011 0.000 2.320 382 Y HA 0.690 5.240 4.550 -0.001 0.000 0.324 382 Y C 0.042 175.994 175.900 0.087 0.000 1.190 382 Y CA -0.220 57.872 58.100 -0.013 0.000 1.215 382 Y CB 1.337 39.748 38.460 -0.083 0.000 1.221 382 Y HN 0.734 nan 8.280 nan 0.000 0.486 383 Y N -0.069 120.280 120.300 0.081 0.000 2.638 383 Y HA 0.645 5.195 4.550 -0.001 0.000 0.335 383 Y C -2.256 173.693 175.900 0.082 0.000 1.155 383 Y CA -1.803 56.329 58.100 0.052 0.000 1.046 383 Y CB 0.793 39.248 38.460 -0.007 0.000 1.303 383 Y HN 0.459 nan 8.280 nan 0.000 0.460 384 L N 2.290 123.575 121.223 0.104 0.000 2.275 384 L HA 0.701 5.041 4.340 -0.001 0.000 0.288 384 L C -0.005 177.060 176.870 0.323 0.000 1.046 384 L CA 0.429 55.335 54.840 0.110 0.000 0.805 384 L CB 1.314 43.471 42.059 0.164 0.000 1.193 384 L HN 0.998 nan 8.230 nan 0.000 0.426 385 T N 4.518 119.199 114.554 0.211 0.000 2.724 385 T HA 0.863 5.213 4.350 -0.001 0.000 0.274 385 T C -0.977 173.832 174.700 0.181 0.000 0.984 385 T CA -0.596 61.696 62.100 0.321 0.000 1.024 385 T CB 1.077 70.115 68.868 0.283 0.000 1.320 385 T HN 0.834 nan 8.240 nan 0.000 0.555 386 R N 0.341 120.883 120.500 0.071 0.000 2.728 386 R HA 0.436 4.775 4.340 -0.001 0.000 0.274 386 R C -1.570 174.561 176.300 -0.280 0.000 1.030 386 R CA -0.977 55.054 56.100 -0.116 0.000 0.876 386 R CB 0.371 30.540 30.300 -0.218 0.000 1.259 386 R HN 0.531 nan 8.270 nan 0.000 0.468 387 D N 1.592 121.829 120.400 -0.272 0.000 2.417 387 D HA 0.074 4.714 4.640 -0.001 0.000 0.250 387 D C -1.453 174.496 176.300 -0.584 0.000 1.166 387 D CA -1.444 52.355 54.000 -0.334 0.000 0.881 387 D CB 1.357 42.038 40.800 -0.199 0.000 1.164 387 D HN 0.342 nan 8.370 nan 0.000 0.467 388 P HA 0.029 nan 4.420 nan 0.000 0.249 388 P C 1.151 178.120 177.300 -0.552 0.000 1.229 388 P CA 0.134 62.569 63.100 -1.108 0.000 0.788 388 P CB 0.310 31.255 31.700 -1.258 0.000 1.072 389 T N -0.300 114.049 114.554 -0.341 0.000 2.652 389 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 389 T C 1.756 176.376 174.700 -0.133 0.000 1.039 389 T CA 2.318 64.307 62.100 -0.185 0.000 1.153 389 T CB -1.123 67.675 68.868 -0.116 0.000 0.863 389 T HN 0.183 nan 8.240 nan 0.000 0.428 390 T N 2.207 116.686 114.554 -0.124 0.000 2.708 390 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 390 T C -0.557 174.095 174.700 -0.080 0.000 1.037 390 T CA 1.206 63.265 62.100 -0.069 0.000 1.146 390 T CB -1.204 67.654 68.868 -0.016 0.000 0.865 390 T HN 0.334 nan 8.240 nan 0.000 0.435 391 P HA -0.028 nan 4.420 nan 0.000 0.216 391 P C 1.545 178.868 177.300 0.038 0.000 1.153 391 P CA 0.955 64.046 63.100 -0.015 0.000 0.858 391 P CB -0.204 31.465 31.700 -0.052 0.000 0.789 392 L N -1.205 119.989 121.223 -0.048 0.000 2.017 392 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 392 L C 2.511 179.409 176.870 0.047 0.000 1.073 392 L CA 1.659 56.499 54.840 0.000 0.000 0.745 392 L CB -1.294 40.720 42.059 -0.075 0.000 0.894 392 L HN -0.044 nan 8.230 nan 0.000 0.432 393 A N 0.204 123.038 122.820 0.024 0.000 1.908 393 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 393 A C 2.387 180.032 177.584 0.102 0.000 1.181 393 A CA 1.623 53.695 52.037 0.059 0.000 0.627 393 A CB -0.498 18.518 19.000 0.026 0.000 0.818 393 A HN 0.334 nan 8.150 nan 0.000 0.445 394 R N -0.736 119.798 120.500 0.057 0.000 2.092 394 R HA -0.021 4.318 4.340 -0.001 0.000 0.231 394 R C 2.477 178.922 176.300 0.242 0.000 1.119 394 R CA 1.069 57.215 56.100 0.078 0.000 0.970 394 R CB -0.423 29.873 30.300 -0.008 0.000 0.864 394 R HN 0.519 nan 8.270 nan 0.000 0.440 395 A N 1.383 124.371 122.820 0.280 0.000 1.898 395 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 395 A C 2.371 180.180 177.584 0.375 0.000 1.181 395 A CA 1.587 53.893 52.037 0.447 0.000 0.620 395 A CB -0.571 18.755 19.000 0.544 0.000 0.819 395 A HN 0.379 nan 8.150 nan 0.000 0.442 396 A N -0.929 122.032 122.820 0.236 0.000 1.851 396 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 396 A C 2.103 179.824 177.584 0.228 0.000 1.195 396 A CA 1.513 53.654 52.037 0.172 0.000 0.622 396 A CB -1.172 17.903 19.000 0.126 0.000 0.831 396 A HN 0.830 nan 8.150 nan 0.000 0.444 397 W N 0.975 122.321 121.300 0.077 0.000 2.290 397 W HA -0.247 4.412 4.660 -0.002 0.000 0.318 397 W C 1.693 178.271 176.519 0.099 0.000 1.248 397 W CA 2.375 59.761 57.345 0.068 0.000 1.263 397 W CB -0.391 29.090 29.460 0.036 0.000 1.147 397 W HN 0.567 nan 8.180 nan 0.000 0.494 398 E N -1.093 119.362 120.200 0.426 0.000 2.418 398 E HA -0.112 4.237 4.350 -0.001 0.000 0.197 398 E C 1.952 178.701 176.600 0.248 0.000 1.026 398 E CA 1.270 57.882 56.400 0.353 0.000 0.862 398 E CB -0.079 29.871 29.700 0.417 0.000 0.799 398 E HN 0.102 nan 8.360 nan 0.000 0.518 399 T N -0.099 114.585 114.554 0.217 0.000 2.985 399 T HA -0.009 4.341 4.350 -0.001 0.000 0.266 399 T C 1.715 176.443 174.700 0.045 0.000 1.076 399 T CA 1.050 63.234 62.100 0.139 0.000 1.135 399 T CB 0.153 69.090 68.868 0.115 0.000 0.890 399 T HN 0.211 nan 8.240 nan 0.000 0.480 400 A N 0.443 123.252 122.820 -0.017 0.000 2.035 400 A HA 0.270 4.589 4.320 -0.001 0.000 0.208 400 A C 2.128 179.633 177.584 -0.131 0.000 1.206 400 A CA 0.112 52.092 52.037 -0.095 0.000 0.773 400 A CB 0.241 19.145 19.000 -0.160 0.000 0.878 400 A HN 0.111 nan 8.150 nan 0.000 0.469 401 R N -1.281 119.120 120.500 -0.166 0.000 1.728 401 R HA 0.518 4.858 4.340 -0.001 0.000 0.126 401 R C 0.235 176.555 176.300 0.034 0.000 2.075 401 R CA 1.031 57.057 56.100 -0.123 0.000 1.805 401 R CB -0.911 29.237 30.300 -0.253 0.000 1.352 401 R HN 0.898 nan 8.270 nan 0.000 0.493 402 H N -1.045 118.107 119.070 0.137 0.000 2.818 402 H HA 0.239 4.794 4.556 -0.001 0.000 0.270 402 H C -0.409 175.021 175.328 0.170 0.000 1.226 402 H CA -0.516 55.627 56.048 0.157 0.000 1.920 402 H CB -0.884 28.938 29.762 0.100 0.000 1.835 402 H HN 0.741 nan 8.280 nan 0.000 0.479 403 T N -1.069 113.577 114.554 0.152 0.000 2.626 403 T HA 0.785 5.135 4.350 -0.001 0.000 0.299 403 T C -2.067 172.672 174.700 0.066 0.000 1.181 403 T CA -0.105 62.066 62.100 0.117 0.000 1.053 403 T CB 1.251 70.199 68.868 0.133 0.000 1.566 403 T HN 0.735 nan 8.240 nan 0.000 0.486 404 P HA 0.258 nan 4.420 nan 0.000 0.220 404 P C 1.569 178.881 177.300 0.020 0.000 1.154 404 P CA 0.316 63.428 63.100 0.019 0.000 0.837 404 P CB -0.184 31.532 31.700 0.026 0.000 0.815 405 V N -0.206 119.715 119.914 0.011 0.000 2.719 405 V HA -0.036 4.083 4.120 -0.001 0.000 0.252 405 V C 0.555 176.604 176.094 -0.075 0.000 1.065 405 V CA 0.529 62.818 62.300 -0.019 0.000 1.086 405 V CB -1.441 30.366 31.823 -0.027 0.000 0.700 405 V HN 0.254 nan 8.190 nan 0.000 0.467 406 N N 1.202 119.867 118.700 -0.059 0.000 2.642 406 N HA -0.197 4.543 4.740 -0.001 0.000 0.269 406 N C 1.479 176.832 175.510 -0.262 0.000 1.073 406 N CA 0.831 53.786 53.050 -0.159 0.000 0.748 406 N CB -0.461 37.821 38.487 -0.342 0.000 0.894 406 N HN 0.727 nan 8.380 nan 0.000 0.548 407 S N -0.336 115.320 115.700 -0.073 0.000 2.419 407 S HA -0.163 4.306 4.470 -0.001 0.000 0.235 407 S C 1.955 176.540 174.600 -0.025 0.000 1.019 407 S CA 0.972 59.144 58.200 -0.047 0.000 0.982 407 S CB -0.417 62.788 63.200 0.008 0.000 0.789 407 S HN 0.685 nan 8.310 nan 0.000 0.490 408 W N 1.134 122.377 121.300 -0.094 0.000 2.335 408 W HA -0.072 4.587 4.660 -0.001 0.000 0.311 408 W C 1.743 178.173 176.519 -0.148 0.000 1.213 408 W CA 0.646 57.901 57.345 -0.150 0.000 1.274 408 W CB -1.206 27.895 29.460 -0.599 0.000 1.148 408 W HN 0.388 nan 8.180 nan 0.000 0.498 409 L N 2.812 123.344 121.223 -1.151 0.000 2.072 409 L HA 0.163 4.503 4.340 -0.001 0.000 0.205 409 L C 2.715 179.305 176.870 -0.467 0.000 1.079 409 L CA 2.741 56.899 54.840 -1.137 0.000 0.752 409 L CB -1.417 39.731 42.059 -1.518 0.000 0.906 409 L HN 0.072 nan 8.230 nan 0.000 0.436 410 G N -0.525 108.056 108.800 -0.366 0.000 2.440 410 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.218 410 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.218 410 G C 1.498 176.344 174.900 -0.090 0.000 1.154 410 G CA 0.846 45.819 45.100 -0.213 0.000 0.767 410 G HN 0.441 nan 8.290 nan 0.000 0.552 411 N N 0.562 119.283 118.700 0.036 0.000 2.120 411 N HA -0.025 4.715 4.740 -0.001 0.000 0.188 411 N C 2.280 177.880 175.510 0.151 0.000 1.024 411 N CA 0.695 53.884 53.050 0.231 0.000 0.852 411 N CB -0.222 38.488 38.487 0.370 0.000 1.003 411 N HN 0.331 nan 8.380 nan 0.000 0.424 412 I N 0.957 121.580 120.570 0.089 0.000 2.264 412 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 412 I C 2.005 178.122 176.117 0.000 0.000 1.111 412 I CA 0.986 62.322 61.300 0.060 0.000 1.382 412 I CB -0.095 37.986 38.000 0.136 0.000 1.060 412 I HN 0.079 nan 8.210 nan 0.000 0.418 413 I N -0.421 120.124 120.570 -0.042 0.000 2.193 413 I HA -0.261 3.908 4.170 -0.001 0.000 0.240 413 I C 2.435 178.559 176.117 0.013 0.000 1.084 413 I CA 1.006 62.280 61.300 -0.043 0.000 1.365 413 I CB -0.212 37.702 38.000 -0.144 0.000 1.064 413 I HN 0.162 nan 8.210 nan 0.000 0.410 414 M N -0.458 119.080 119.600 -0.103 0.000 2.229 414 M HA -0.153 4.327 4.480 -0.001 0.000 0.264 414 M C 1.178 177.290 176.300 -0.314 0.000 1.063 414 M CA 1.793 56.957 55.300 -0.226 0.000 1.114 414 M CB -0.987 31.348 32.600 -0.441 0.000 1.387 414 M HN 0.237 nan 8.290 nan 0.000 0.420 415 Y N -0.850 119.415 120.300 -0.059 0.000 2.720 415 Y HA 0.456 5.006 4.550 -0.000 0.000 0.268 415 Y C 1.805 177.427 175.900 -0.463 0.000 1.142 415 Y CA -0.225 57.727 58.100 -0.247 0.000 1.193 415 Y CB -0.485 37.783 38.460 -0.320 0.000 1.176 415 Y HN 0.168 nan 8.280 nan 0.000 0.542 416 A N 1.192 123.821 122.820 -0.318 0.000 1.927 416 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 416 A C -0.509 176.805 177.584 -0.450 0.000 1.185 416 A CA 1.752 53.574 52.037 -0.359 0.000 0.639 416 A CB -1.412 17.413 19.000 -0.291 0.000 0.820 416 A HN 0.282 nan 8.150 nan 0.000 0.451 417 P HA 0.045 nan 4.420 nan 0.000 0.241 417 P C 0.559 177.577 177.300 -0.471 0.000 1.191 417 P CA 1.097 63.902 63.100 -0.491 0.000 0.771 417 P CB -0.396 31.006 31.700 -0.496 0.000 0.929 418 T N -2.685 111.598 114.554 -0.453 0.000 2.899 418 T HA 0.149 4.498 4.350 -0.001 0.000 0.295 418 T C 1.202 175.508 174.700 -0.657 0.000 1.033 418 T CA -0.719 61.083 62.100 -0.496 0.000 1.084 418 T CB 0.731 69.118 68.868 -0.801 0.000 0.979 418 T HN -0.057 nan 8.240 nan 0.000 0.532 419 L N 2.143 122.907 121.223 -0.766 0.000 2.046 419 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 419 L C 2.412 178.977 176.870 -0.508 0.000 1.077 419 L CA 1.503 55.830 54.840 -0.855 0.000 0.747 419 L CB -0.495 40.949 42.059 -1.025 0.000 0.896 419 L HN 0.935 nan 8.230 nan 0.000 0.432 420 W N -0.129 120.963 121.300 -0.346 0.000 2.418 420 W HA 0.027 4.687 4.660 0.001 0.000 0.292 420 W C 2.100 178.490 176.519 -0.215 0.000 1.213 420 W CA 0.628 57.806 57.345 -0.279 0.000 1.283 420 W CB -1.256 28.068 29.460 -0.226 0.000 1.119 420 W HN 0.262 nan 8.180 nan 0.000 0.542 421 A N 1.789 124.156 122.820 -0.755 0.000 1.930 421 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 421 A C 2.258 179.710 177.584 -0.220 0.000 1.175 421 A CA 1.723 53.479 52.037 -0.468 0.000 0.627 421 A CB -0.776 17.813 19.000 -0.685 0.000 0.815 421 A HN 0.295 nan 8.150 nan 0.000 0.443 422 R N -1.253 119.035 120.500 -0.353 0.000 2.062 422 R HA 0.070 4.410 4.340 -0.001 0.000 0.229 422 R C 2.243 178.406 176.300 -0.229 0.000 1.128 422 R CA 1.654 57.572 56.100 -0.302 0.000 0.960 422 R CB -0.263 29.703 30.300 -0.556 0.000 0.855 422 R HN 0.512 nan 8.270 nan 0.000 0.432 423 M N -0.623 118.730 119.600 -0.413 0.000 2.287 423 M HA 0.014 4.494 4.480 -0.001 0.000 0.266 423 M C 1.695 177.991 176.300 -0.006 0.000 1.079 423 M CA 1.378 56.518 55.300 -0.266 0.000 1.146 423 M CB 0.210 32.586 32.600 -0.374 0.000 1.374 423 M HN 0.095 nan 8.290 nan 0.000 0.435 424 I N -0.688 119.730 120.570 -0.252 0.000 3.132 424 I HA -0.073 4.096 4.170 -0.001 0.000 0.255 424 I C 2.020 178.002 176.117 -0.225 0.000 1.118 424 I CA 0.342 61.248 61.300 -0.658 0.000 1.463 424 I CB -0.246 37.221 38.000 -0.889 0.000 1.356 424 I HN 0.073 nan 8.210 nan 0.000 0.463 425 L N 0.097 121.339 121.223 0.031 0.000 2.017 425 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 425 L C 2.628 179.789 176.870 0.486 0.000 1.073 425 L CA 1.636 56.668 54.840 0.320 0.000 0.745 425 L CB -0.467 41.845 42.059 0.421 0.000 0.894 425 L HN 0.280 nan 8.230 nan 0.000 0.432 426 M N -0.956 118.903 119.600 0.431 0.000 2.099 426 M HA -0.171 4.308 4.480 -0.001 0.000 0.262 426 M C 2.350 179.159 176.300 0.847 0.000 1.067 426 M CA 1.928 57.603 55.300 0.625 0.000 1.124 426 M CB -0.593 32.241 32.600 0.389 0.000 1.353 426 M HN 0.247 nan 8.290 nan 0.000 0.410 427 T N -1.226 113.792 114.554 0.774 0.000 2.622 427 T HA -0.247 4.103 4.350 -0.001 0.000 0.266 427 T C 1.702 176.718 174.700 0.528 0.000 1.047 427 T CA 1.959 64.501 62.100 0.737 0.000 1.159 427 T CB -0.584 68.751 68.868 0.778 0.000 0.863 427 T HN 0.426 nan 8.240 nan 0.000 0.422 428 H N 0.135 119.388 119.070 0.304 0.000 2.387 428 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 428 H C 1.808 177.016 175.328 -0.200 0.000 1.090 428 H CA 1.414 57.498 56.048 0.059 0.000 1.332 428 H CB -0.510 29.130 29.762 -0.203 0.000 1.386 428 H HN 0.424 nan 8.280 nan 0.000 0.516 429 F N -1.490 118.480 119.950 0.033 0.000 2.206 429 F HA -0.065 4.462 4.527 -0.001 0.000 0.298 429 F C 1.888 177.532 175.800 -0.260 0.000 1.090 429 F CA 0.525 58.318 58.000 -0.346 0.000 1.323 429 F CB -0.283 38.266 39.000 -0.752 0.000 1.028 429 F HN 0.126 nan 8.300 nan 0.000 0.492 430 F N -0.590 119.496 119.950 0.226 0.000 2.259 430 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 430 F C 2.704 178.523 175.800 0.032 0.000 1.088 430 F CA 1.339 59.448 58.000 0.182 0.000 1.358 430 F CB -0.679 38.499 39.000 0.296 0.000 1.040 430 F HN -0.089 nan 8.300 nan 0.000 0.505 431 S N 0.595 116.365 115.700 0.117 0.000 2.356 431 S HA -0.185 4.284 4.470 -0.001 0.000 0.223 431 S C 2.087 176.631 174.600 -0.093 0.000 1.032 431 S CA 1.516 59.708 58.200 -0.014 0.000 1.005 431 S CB -0.471 62.701 63.200 -0.046 0.000 0.867 431 S HN 0.360 nan 8.310 nan 0.000 0.449 432 I N 1.038 121.489 120.570 -0.199 0.000 2.315 432 I HA -0.113 4.056 4.170 -0.001 0.000 0.248 432 I C 2.232 178.299 176.117 -0.083 0.000 1.117 432 I CA 0.909 62.096 61.300 -0.188 0.000 1.404 432 I CB -0.332 37.503 38.000 -0.276 0.000 1.071 432 I HN 0.321 nan 8.210 nan 0.000 0.419 433 L N 0.169 121.358 121.223 -0.057 0.000 2.093 433 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 433 L C 2.525 179.410 176.870 0.026 0.000 1.085 433 L CA 1.203 56.034 54.840 -0.014 0.000 0.755 433 L CB -0.393 41.641 42.059 -0.042 0.000 0.904 433 L HN 0.266 nan 8.230 nan 0.000 0.435 434 L N -0.423 120.829 121.223 0.047 0.000 2.056 434 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 434 L C 2.816 179.694 176.870 0.013 0.000 1.078 434 L CA 1.179 56.049 54.840 0.049 0.000 0.749 434 L CB -0.560 41.530 42.059 0.050 0.000 0.901 434 L HN 0.223 nan 8.230 nan 0.000 0.433 435 A N -0.884 121.930 122.820 -0.010 0.000 1.969 435 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 435 A C 2.028 179.604 177.584 -0.013 0.000 1.169 435 A CA 1.200 53.225 52.037 -0.020 0.000 0.635 435 A CB -0.208 18.767 19.000 -0.042 0.000 0.810 435 A HN 0.525 nan 8.150 nan 0.000 0.445 436 Q N -1.483 118.311 119.800 -0.009 0.000 2.282 436 Q HA 0.134 4.473 4.340 -0.001 0.000 0.206 436 Q C -0.508 175.498 176.000 0.010 0.000 0.878 436 Q CA 0.298 56.099 55.803 -0.002 0.000 0.944 436 Q CB 0.428 29.164 28.738 -0.003 0.000 1.100 436 Q HN 0.735 nan 8.270 nan 0.000 0.509 437 E N 0.664 120.874 120.200 0.017 0.000 2.791 437 E HA -0.215 4.134 4.350 -0.001 0.000 0.271 437 E C -0.189 176.432 176.600 0.034 0.000 1.044 437 E CA 0.286 56.701 56.400 0.026 0.000 0.814 437 E CB -0.672 29.039 29.700 0.020 0.000 1.400 437 E HN 0.404 nan 8.360 nan 0.000 0.423 438 Q N -0.206 119.616 119.800 0.037 0.000 2.225 438 Q HA 0.104 4.444 4.340 -0.001 0.000 0.259 438 Q C 1.226 177.260 176.000 0.056 0.000 0.872 438 Q CA -0.326 55.502 55.803 0.043 0.000 1.042 438 Q CB 0.450 29.212 28.738 0.039 0.000 1.142 438 Q HN 0.205 nan 8.270 nan 0.000 0.463 439 L N 0.850 122.116 121.223 0.071 0.000 2.131 439 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 439 L C 1.528 178.454 176.870 0.095 0.000 1.092 439 L CA 1.957 56.858 54.840 0.103 0.000 0.759 439 L CB 0.072 42.213 42.059 0.136 0.000 0.903 439 L HN 0.263 nan 8.230 nan 0.000 0.435 440 E N -1.433 118.810 120.200 0.073 0.000 2.474 440 E HA 0.000 4.350 4.350 -0.001 0.000 0.195 440 E C 0.475 177.107 176.600 0.053 0.000 1.039 440 E CA -0.122 56.316 56.400 0.064 0.000 0.881 440 E CB 0.368 30.100 29.700 0.054 0.000 0.970 440 E HN 0.207 nan 8.360 nan 0.000 0.486 441 K N 1.781 122.213 120.400 0.053 0.000 2.248 441 K HA 0.363 4.683 4.320 -0.001 0.000 0.281 441 K C -0.468 176.161 176.600 0.048 0.000 1.054 441 K CA -0.354 55.961 56.287 0.047 0.000 0.903 441 K CB 0.892 33.420 32.500 0.047 0.000 1.077 441 K HN -0.071 nan 8.250 nan 0.000 0.474 442 A N 4.871 127.714 122.820 0.038 0.000 2.445 442 A HA 0.312 4.632 4.320 -0.001 0.000 0.242 442 A C -0.525 177.076 177.584 0.027 0.000 1.075 442 A CA -0.134 51.921 52.037 0.031 0.000 0.777 442 A CB 0.131 19.147 19.000 0.028 0.000 1.013 442 A HN 0.763 nan 8.150 nan 0.000 0.493 443 L N 1.639 122.867 121.223 0.009 0.000 2.386 443 L HA 0.357 4.696 4.340 -0.001 0.000 0.271 443 L C -0.936 175.919 176.870 -0.024 0.000 0.993 443 L CA -1.033 53.806 54.840 -0.002 0.000 0.819 443 L CB 2.035 44.082 42.059 -0.019 0.000 1.294 443 L HN 0.574 nan 8.230 nan 0.000 0.414 444 D N 1.211 121.603 120.400 -0.014 0.000 2.350 444 D HA 0.268 4.907 4.640 -0.001 0.000 0.249 444 D C -0.748 175.530 176.300 -0.036 0.000 1.119 444 D CA 0.195 54.194 54.000 -0.001 0.000 0.886 444 D CB 1.427 42.228 40.800 0.002 0.000 1.195 444 D HN 0.345 nan 8.370 nan 0.000 0.437 445 C N 2.995 122.290 119.300 -0.009 0.000 2.516 445 C HA 0.364 4.824 4.460 -0.001 0.000 0.338 445 C C -0.922 174.089 174.990 0.035 0.000 1.132 445 C CA -0.638 58.344 59.018 -0.059 0.000 1.310 445 C CB 0.923 28.580 27.740 -0.140 0.000 1.898 445 C HN 0.560 nan 8.230 nan 0.000 0.452 446 Q N 4.755 124.556 119.800 0.001 0.000 2.331 446 Q HA 0.800 5.140 4.340 -0.001 0.000 0.257 446 Q C -1.039 174.964 176.000 0.006 0.000 0.957 446 Q CA 0.233 56.054 55.803 0.031 0.000 0.923 446 Q CB 0.514 29.256 28.738 0.007 0.000 1.212 446 Q HN 0.740 nan 8.270 nan 0.000 0.443 447 I N 3.350 123.964 120.570 0.073 0.000 2.802 447 I HA 0.203 4.373 4.170 -0.001 0.000 0.298 447 I C -0.838 175.329 176.117 0.084 0.000 1.176 447 I CA -1.303 59.958 61.300 -0.066 0.000 1.025 447 I CB 1.599 39.461 38.000 -0.230 0.000 1.243 447 I HN 0.576 nan 8.210 nan 0.000 0.424 448 Y N 4.197 124.542 120.300 0.075 0.000 3.086 448 Y HA -0.241 4.308 4.550 -0.001 0.000 0.214 448 Y C 1.488 177.413 175.900 0.041 0.000 1.174 448 Y CA 1.257 59.395 58.100 0.063 0.000 1.167 448 Y CB -1.971 36.531 38.460 0.070 0.000 1.285 448 Y HN 0.995 nan 8.280 nan 0.000 0.562 449 G N -2.192 106.697 108.800 0.149 0.000 2.184 449 G HA2 0.005 3.964 3.960 -0.001 0.000 0.264 449 G HA3 0.005 3.964 3.960 -0.001 0.000 0.264 449 G C 0.317 175.216 174.900 -0.001 0.000 0.975 449 G CA 0.189 45.317 45.100 0.048 0.000 0.642 449 G HN 1.542 nan 8.290 nan 0.000 0.536 450 A N -1.236 121.596 122.820 0.020 0.000 2.356 450 A HA 0.713 5.033 4.320 -0.001 0.000 0.323 450 A C 0.228 177.701 177.584 -0.185 0.000 1.119 450 A CA 0.169 52.115 52.037 -0.152 0.000 0.790 450 A CB 1.654 20.481 19.000 -0.288 0.000 1.273 450 A HN 1.545 nan 8.150 nan 0.000 0.452 451 C N 2.310 121.442 119.300 -0.279 0.000 2.246 451 C HA 0.729 5.188 4.460 -0.001 0.000 0.329 451 C C -1.026 173.831 174.990 -0.222 0.000 1.221 451 C CA -0.598 58.339 59.018 -0.136 0.000 1.697 451 C CB -2.030 25.696 27.740 -0.023 0.000 2.312 451 C HN 0.595 nan 8.230 nan 0.000 0.509 452 Y N 3.152 123.442 120.300 -0.017 0.000 2.387 452 Y HA 0.439 4.988 4.550 -0.001 0.000 0.330 452 Y C 0.768 176.654 175.900 -0.023 0.000 1.133 452 Y CA -0.250 57.837 58.100 -0.022 0.000 1.152 452 Y CB 1.492 39.925 38.460 -0.045 0.000 1.215 452 Y HN 0.582 nan 8.280 nan 0.000 0.466 453 S N 3.997 119.784 115.700 0.144 0.000 2.434 453 S HA 0.541 5.010 4.470 -0.001 0.000 0.318 453 S C -0.826 173.811 174.600 0.062 0.000 1.062 453 S CA -0.483 57.761 58.200 0.074 0.000 1.116 453 S CB -0.873 62.357 63.200 0.050 0.000 0.977 453 S HN 0.535 nan 8.310 nan 0.000 0.480 454 I N 4.216 124.799 120.570 0.022 0.000 2.377 454 I HA 0.368 4.538 4.170 -0.001 0.000 0.293 454 I C 0.179 176.292 176.117 -0.006 0.000 0.987 454 I CA -0.608 60.686 61.300 -0.009 0.000 1.185 454 I CB 1.651 39.605 38.000 -0.076 0.000 1.341 454 I HN 0.539 nan 8.210 nan 0.000 0.455 455 E N 7.269 127.478 120.200 0.015 0.000 2.227 455 E HA 0.199 4.548 4.350 -0.001 0.000 0.282 455 E C -1.839 174.793 176.600 0.052 0.000 1.015 455 E CA -1.640 54.782 56.400 0.036 0.000 0.823 455 E CB 1.328 31.057 29.700 0.048 0.000 1.081 455 E HN 0.341 nan 8.360 nan 0.000 0.396 456 P HA -0.164 nan 4.420 nan 0.000 0.218 456 P C 0.979 178.417 177.300 0.230 0.000 1.148 456 P CA 1.114 64.282 63.100 0.113 0.000 0.822 456 P CB 0.226 31.953 31.700 0.045 0.000 0.784 457 L N -0.956 120.382 121.223 0.192 0.000 2.465 457 L HA -0.087 4.253 4.340 -0.001 0.000 0.224 457 L C 1.303 178.251 176.870 0.131 0.000 1.145 457 L CA 0.993 55.948 54.840 0.192 0.000 0.834 457 L CB -0.682 41.462 42.059 0.141 0.000 0.944 457 L HN -0.041 nan 8.230 nan 0.000 0.451 458 D N -0.148 120.314 120.400 0.103 0.000 2.349 458 D HA 0.003 4.642 4.640 -0.001 0.000 0.224 458 D C 2.231 178.574 176.300 0.072 0.000 1.029 458 D CA 0.385 54.423 54.000 0.064 0.000 0.879 458 D CB 0.334 41.157 40.800 0.038 0.000 0.906 458 D HN 0.290 nan 8.370 nan 0.000 0.528 459 L N 0.877 122.176 121.223 0.127 0.000 2.046 459 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 459 L C -0.526 176.434 176.870 0.150 0.000 1.077 459 L CA 1.316 56.242 54.840 0.142 0.000 0.747 459 L CB -1.223 40.981 42.059 0.243 0.000 0.896 459 L HN 0.038 nan 8.230 nan 0.000 0.432 460 P HA -0.194 nan 4.420 nan 0.000 0.215 460 P C 1.306 178.677 177.300 0.118 0.000 1.153 460 P CA 1.236 64.378 63.100 0.069 0.000 0.853 460 P CB 0.070 31.664 31.700 -0.176 0.000 0.788 461 Q N -0.805 119.014 119.800 0.031 0.000 2.079 461 Q HA -0.081 4.259 4.340 -0.001 0.000 0.200 461 Q C 2.218 178.239 176.000 0.035 0.000 0.974 461 Q CA 1.270 57.084 55.803 0.019 0.000 0.840 461 Q CB -1.060 27.675 28.738 -0.005 0.000 0.898 461 Q HN 0.251 nan 8.270 nan 0.000 0.430 462 I N -0.087 120.502 120.570 0.032 0.000 2.163 462 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 462 I C 1.950 178.073 176.117 0.011 0.000 1.085 462 I CA 1.229 62.526 61.300 -0.005 0.000 1.347 462 I CB -0.254 37.728 38.000 -0.031 0.000 1.044 462 I HN 0.192 nan 8.210 nan 0.000 0.408 463 I N 0.368 120.993 120.570 0.093 0.000 2.315 463 I HA -0.282 3.888 4.170 -0.001 0.000 0.248 463 I C 2.620 178.749 176.117 0.020 0.000 1.117 463 I CA 1.334 62.697 61.300 0.105 0.000 1.404 463 I CB -0.354 37.740 38.000 0.156 0.000 1.071 463 I HN 0.294 nan 8.210 nan 0.000 0.419 464 E N 1.348 121.598 120.200 0.082 0.000 2.077 464 E HA -0.295 4.054 4.350 -0.001 0.000 0.193 464 E C 2.381 178.977 176.600 -0.006 0.000 0.989 464 E CA 1.265 57.691 56.400 0.042 0.000 0.800 464 E CB -0.020 29.763 29.700 0.137 0.000 0.746 464 E HN 0.312 nan 8.360 nan 0.000 0.452 465 R N 0.014 120.506 120.500 -0.013 0.000 2.075 465 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 465 R C 2.443 178.694 176.300 -0.083 0.000 1.126 465 R CA 1.285 57.363 56.100 -0.037 0.000 0.963 465 R CB -0.200 30.079 30.300 -0.035 0.000 0.858 465 R HN 0.275 nan 8.270 nan 0.000 0.435 466 L N -0.478 120.658 121.223 -0.145 0.000 2.209 466 L HA -0.024 4.315 4.340 -0.001 0.000 0.207 466 L C 1.223 177.846 176.870 -0.412 0.000 1.094 466 L CA 1.731 56.390 54.840 -0.302 0.000 0.790 466 L CB 0.004 41.803 42.059 -0.434 0.000 0.932 466 L HN 0.269 nan 8.230 nan 0.000 0.447 467 H N -1.315 117.697 119.070 -0.096 0.000 3.241 467 H HA 0.485 5.040 4.556 -0.001 0.000 0.260 467 H C 0.833 176.084 175.328 -0.127 0.000 1.084 467 H CA 0.488 56.466 56.048 -0.116 0.000 1.203 467 H CB 0.571 30.227 29.762 -0.176 0.000 1.524 467 H HN 0.237 nan 8.280 nan 0.000 0.521 468 G N 0.979 109.764 108.800 -0.025 0.000 2.690 468 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.686 468 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.686 468 G C 0.633 175.466 174.900 -0.112 0.000 1.277 468 G CA -0.194 44.883 45.100 -0.039 0.000 0.799 468 G HN 0.204 nan 8.290 nan 0.000 0.613 469 L N 1.048 122.257 121.223 -0.023 0.000 2.265 469 L HA -0.102 4.237 4.340 -0.001 0.000 0.215 469 L C 3.120 179.985 176.870 -0.008 0.000 1.117 469 L CA 2.117 56.993 54.840 0.060 0.000 0.782 469 L CB -0.391 41.781 42.059 0.188 0.000 0.914 469 L HN 0.923 nan 8.230 nan 0.000 0.441 470 S N -0.288 115.382 115.700 -0.049 0.000 2.469 470 S HA -0.112 4.358 4.470 -0.001 0.000 0.238 470 S C 2.047 176.557 174.600 -0.150 0.000 0.998 470 S CA 0.679 58.849 58.200 -0.050 0.000 0.957 470 S CB -0.287 62.884 63.200 -0.048 0.000 0.764 470 S HN 0.361 nan 8.310 nan 0.000 0.514 471 A N 0.695 123.320 122.820 -0.324 0.000 2.125 471 A HA 0.200 4.520 4.320 -0.001 0.000 0.219 471 A C 1.522 178.893 177.584 -0.354 0.000 1.156 471 A CA 0.755 52.524 52.037 -0.445 0.000 0.671 471 A CB -0.875 17.752 19.000 -0.622 0.000 0.794 471 A HN 0.674 nan 8.150 nan 0.000 0.459 472 F N -1.633 118.344 119.950 0.045 0.000 2.727 472 F HA 0.182 4.709 4.527 -0.001 0.000 0.302 472 F C 1.738 177.593 175.800 0.092 0.000 1.097 472 F CA 0.284 58.339 58.000 0.091 0.000 1.330 472 F CB 0.587 39.689 39.000 0.171 0.000 1.084 472 F HN 0.097 nan 8.300 nan 0.000 0.578 473 S N -0.008 115.799 115.700 0.178 0.000 2.733 473 S HA 0.321 4.791 4.470 -0.001 0.000 0.247 473 S C 0.401 175.083 174.600 0.137 0.000 1.043 473 S CA -0.304 57.990 58.200 0.156 0.000 1.066 473 S CB 0.290 63.572 63.200 0.137 0.000 1.045 473 S HN 0.013 nan 8.310 nan 0.000 0.586 474 L N 4.387 125.618 121.223 0.013 0.000 2.453 474 L HA 0.348 4.688 4.340 -0.001 0.000 0.272 474 L C 0.680 177.503 176.870 -0.079 0.000 1.182 474 L CA 0.157 54.907 54.840 -0.151 0.000 0.858 474 L CB 0.186 41.979 42.059 -0.443 0.000 1.120 474 L HN 0.479 nan 8.230 nan 0.000 0.474 475 H N -0.191 118.705 119.070 -0.290 0.000 3.015 475 H HA 0.270 4.825 4.556 -0.001 0.000 0.282 475 H C -0.189 175.023 175.328 -0.193 0.000 1.508 475 H CA -0.934 55.006 56.048 -0.179 0.000 1.209 475 H CB 1.186 30.948 29.762 0.001 0.000 1.869 475 H HN 0.440 nan 8.280 nan 0.000 0.591 476 S N -0.349 115.344 115.700 -0.012 0.000 3.524 476 S HA -0.225 4.245 4.470 -0.001 0.000 0.377 476 S C -0.410 174.201 174.600 0.019 0.000 0.949 476 S CA 0.523 58.734 58.200 0.017 0.000 1.264 476 S CB -2.601 60.547 63.200 -0.086 0.000 0.918 476 S HN 0.460 nan 8.310 nan 0.000 0.517 477 Y N 1.868 122.199 120.300 0.053 0.000 2.511 477 Y HA 0.232 4.781 4.550 -0.000 0.000 0.347 477 Y C 1.420 177.361 175.900 0.067 0.000 1.257 477 Y CA 0.643 58.773 58.100 0.051 0.000 1.469 477 Y CB 0.392 38.876 38.460 0.039 0.000 1.353 477 Y HN 0.539 nan 8.280 nan 0.000 0.617 478 S N 1.878 117.717 115.700 0.232 0.000 2.576 478 S HA 0.140 4.609 4.470 -0.001 0.000 0.276 478 S C -2.025 172.654 174.600 0.130 0.000 1.339 478 S CA -1.131 57.152 58.200 0.139 0.000 1.039 478 S CB 1.302 64.555 63.200 0.090 0.000 0.902 478 S HN 0.430 nan 8.310 nan 0.000 0.516 479 P HA 0.032 nan 4.420 nan 0.000 0.216 479 P C 1.775 179.111 177.300 0.060 0.000 1.153 479 P CA 1.569 64.713 63.100 0.075 0.000 0.848 479 P CB -0.457 31.278 31.700 0.058 0.000 0.787 480 G N 0.088 108.918 108.800 0.050 0.000 2.440 480 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 480 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 480 G C 1.673 176.595 174.900 0.035 0.000 1.154 480 G CA 1.084 46.204 45.100 0.034 0.000 0.767 480 G HN 0.288 nan 8.290 nan 0.000 0.552 481 E N 0.500 120.736 120.200 0.061 0.000 2.107 481 E HA -0.003 4.347 4.350 -0.001 0.000 0.191 481 E C 2.411 179.040 176.600 0.049 0.000 0.982 481 E CA 0.588 57.030 56.400 0.071 0.000 0.809 481 E CB -0.363 29.423 29.700 0.144 0.000 0.756 481 E HN 0.497 nan 8.360 nan 0.000 0.459 482 I N 0.845 121.449 120.570 0.056 0.000 2.226 482 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 482 I C 1.768 177.897 176.117 0.019 0.000 1.100 482 I CA 1.099 62.415 61.300 0.027 0.000 1.374 482 I CB -0.359 37.675 38.000 0.056 0.000 1.057 482 I HN 0.155 nan 8.210 nan 0.000 0.413 483 N N 0.565 119.279 118.700 0.024 0.000 2.244 483 N HA -0.165 4.575 4.740 -0.001 0.000 0.183 483 N C 1.841 177.349 175.510 -0.002 0.000 1.016 483 N CA 0.920 53.978 53.050 0.015 0.000 0.866 483 N CB -0.380 38.117 38.487 0.018 0.000 0.980 483 N HN 0.314 nan 8.380 nan 0.000 0.430 484 R N 0.775 121.268 120.500 -0.011 0.000 2.073 484 R HA -0.042 4.298 4.340 -0.001 0.000 0.234 484 R C 1.759 178.022 176.300 -0.062 0.000 1.134 484 R CA 1.067 57.143 56.100 -0.039 0.000 0.952 484 R CB -0.221 30.050 30.300 -0.050 0.000 0.850 484 R HN -0.048 nan 8.270 nan 0.000 0.433 485 V N 1.160 121.044 119.914 -0.051 0.000 2.261 485 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 485 V C 2.518 178.590 176.094 -0.037 0.000 1.047 485 V CA 1.987 64.249 62.300 -0.064 0.000 1.015 485 V CB -0.889 30.921 31.823 -0.023 0.000 0.642 485 V HN 0.585 nan 8.190 nan 0.000 0.446 486 A N -0.275 122.541 122.820 -0.007 0.000 1.908 486 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 486 A C 2.483 180.071 177.584 0.007 0.000 1.181 486 A CA 2.482 54.528 52.037 0.015 0.000 0.627 486 A CB -0.803 18.213 19.000 0.026 0.000 0.818 486 A HN 0.523 nan 8.150 nan 0.000 0.445 487 S N -1.352 114.344 115.700 -0.008 0.000 2.368 487 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 487 S C 2.055 176.642 174.600 -0.022 0.000 1.030 487 S CA 1.280 59.473 58.200 -0.012 0.000 0.999 487 S CB -0.877 62.312 63.200 -0.019 0.000 0.844 487 S HN 0.803 nan 8.310 nan 0.000 0.459 488 C N 1.821 121.093 119.300 -0.046 0.000 2.446 488 C HA 0.075 4.535 4.460 -0.001 0.000 0.277 488 C C 2.422 177.391 174.990 -0.036 0.000 1.275 488 C CA 0.374 59.355 59.018 -0.063 0.000 1.727 488 C CB -1.614 26.052 27.740 -0.123 0.000 2.010 488 C HN 0.563 nan 8.230 nan 0.000 0.486 489 L N 0.657 121.869 121.223 -0.018 0.000 2.042 489 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 489 L C 3.034 179.926 176.870 0.037 0.000 1.076 489 L CA 2.047 56.904 54.840 0.027 0.000 0.749 489 L CB -0.899 41.206 42.059 0.077 0.000 0.893 489 L HN 0.398 nan 8.230 nan 0.000 0.432 490 R N 0.973 121.489 120.500 0.028 0.000 2.080 490 R HA -0.238 4.102 4.340 -0.001 0.000 0.236 490 R C 2.408 178.718 176.300 0.017 0.000 1.137 490 R CA 2.040 58.155 56.100 0.024 0.000 0.943 490 R CB -0.230 30.082 30.300 0.019 0.000 0.846 490 R HN 0.236 nan 8.270 nan 0.000 0.431 491 K N 0.526 120.930 120.400 0.007 0.000 2.113 491 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 491 K C 1.769 178.377 176.600 0.012 0.000 1.047 491 K CA 1.514 57.805 56.287 0.006 0.000 0.928 491 K CB -0.051 32.446 32.500 -0.005 0.000 0.716 491 K HN 0.296 nan 8.250 nan 0.000 0.446 492 L N -0.386 120.845 121.223 0.013 0.000 2.607 492 L HA 0.189 4.529 4.340 -0.001 0.000 0.228 492 L C 1.003 177.891 176.870 0.031 0.000 1.123 492 L CA 0.322 55.175 54.840 0.021 0.000 0.890 492 L CB 0.336 42.402 42.059 0.012 0.000 1.103 492 L HN 0.517 nan 8.230 nan 0.000 0.468 493 G N 1.324 110.143 108.800 0.032 0.000 2.198 493 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 493 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 493 G C 0.211 175.142 174.900 0.052 0.000 1.025 493 G CA 0.505 45.626 45.100 0.036 0.000 0.769 493 G HN 0.269 nan 8.290 nan 0.000 0.507 494 V N -0.782 119.179 119.914 0.079 0.000 2.743 494 V HA 0.811 4.931 4.120 -0.001 0.000 0.301 494 V C -1.593 174.612 176.094 0.185 0.000 1.057 494 V CA -2.019 60.367 62.300 0.144 0.000 1.006 494 V CB 1.345 33.270 31.823 0.171 0.000 1.024 494 V HN 0.068 nan 8.190 nan 0.000 0.473 495 P HA 0.251 nan 4.420 nan 0.000 0.268 495 P C -2.625 174.823 177.300 0.246 0.000 1.208 495 P CA -0.712 62.438 63.100 0.085 0.000 0.777 495 P CB -0.194 31.377 31.700 -0.215 0.000 0.875 496 P HA 0.114 nan 4.420 nan 0.000 0.275 496 P C 0.861 178.333 177.300 0.287 0.000 1.266 496 P CA -0.181 63.031 63.100 0.187 0.000 0.793 496 P CB 0.748 32.504 31.700 0.093 0.000 1.074 497 L N 0.063 121.453 121.223 0.279 0.000 2.079 497 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 497 L C 2.910 179.947 176.870 0.278 0.000 1.081 497 L CA 1.892 56.928 54.840 0.327 0.000 0.752 497 L CB -0.844 41.327 42.059 0.186 0.000 0.896 497 L HN 0.463 nan 8.230 nan 0.000 0.433 498 R N -0.175 120.427 120.500 0.170 0.000 2.105 498 R HA -0.136 4.204 4.340 -0.001 0.000 0.239 498 R C 1.954 178.320 176.300 0.109 0.000 1.135 498 R CA 1.664 57.847 56.100 0.138 0.000 0.967 498 R CB -1.089 29.260 30.300 0.081 0.000 0.861 498 R HN 0.147 nan 8.270 nan 0.000 0.442 499 V N 0.458 120.373 119.914 0.003 0.000 2.358 499 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 499 V C 1.992 177.993 176.094 -0.155 0.000 1.047 499 V CA 1.795 63.999 62.300 -0.159 0.000 1.035 499 V CB -0.683 30.927 31.823 -0.356 0.000 0.658 499 V HN 0.391 nan 8.190 nan 0.000 0.452 500 W N 0.218 121.618 121.300 0.167 0.000 2.358 500 W HA -0.143 4.516 4.660 -0.002 0.000 0.303 500 W C 2.728 179.448 176.519 0.335 0.000 1.208 500 W CA 1.660 59.145 57.345 0.234 0.000 1.274 500 W CB -0.354 29.236 29.460 0.217 0.000 1.138 500 W HN 0.056 nan 8.180 nan 0.000 0.515 501 R N -0.164 120.647 120.500 0.517 0.000 2.091 501 R HA -0.235 4.105 4.340 -0.001 0.000 0.238 501 R C 2.370 178.805 176.300 0.225 0.000 1.136 501 R CA 1.952 58.334 56.100 0.470 0.000 0.959 501 R CB -1.005 29.536 30.300 0.401 0.000 0.856 501 R HN 0.286 nan 8.270 nan 0.000 0.437 502 H N 0.834 119.956 119.070 0.086 0.000 2.321 502 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 502 H C 1.933 177.247 175.328 -0.023 0.000 1.087 502 H CA 2.033 58.082 56.048 0.002 0.000 1.319 502 H CB 0.057 29.801 29.762 -0.030 0.000 1.379 502 H HN 0.214 nan 8.280 nan 0.000 0.501 503 R N 0.109 120.694 120.500 0.141 0.000 2.091 503 R HA -0.092 4.247 4.340 -0.001 0.000 0.238 503 R C 2.665 178.963 176.300 -0.003 0.000 1.136 503 R CA 1.179 57.323 56.100 0.073 0.000 0.959 503 R CB -0.303 30.041 30.300 0.072 0.000 0.856 503 R HN 0.330 nan 8.270 nan 0.000 0.437 504 A N 1.186 124.044 122.820 0.064 0.000 1.933 504 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 504 A C 2.071 179.455 177.584 -0.335 0.000 1.175 504 A CA 1.157 53.123 52.037 -0.118 0.000 0.628 504 A CB -0.356 18.636 19.000 -0.014 0.000 0.814 504 A HN 0.216 nan 8.150 nan 0.000 0.444 505 R N -0.698 119.641 120.500 -0.269 0.000 2.096 505 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 505 R C 2.626 178.755 176.300 -0.285 0.000 1.127 505 R CA 1.473 57.400 56.100 -0.289 0.000 0.968 505 R CB -0.415 29.731 30.300 -0.257 0.000 0.861 505 R HN 0.571 nan 8.270 nan 0.000 0.440 506 S N 0.283 115.816 115.700 -0.279 0.000 2.355 506 S HA -0.094 4.376 4.470 -0.001 0.000 0.222 506 S C 2.059 176.522 174.600 -0.229 0.000 1.031 506 S CA 1.169 59.232 58.200 -0.229 0.000 0.993 506 S CB -0.103 62.982 63.200 -0.191 0.000 0.859 506 S HN 0.104 nan 8.310 nan 0.000 0.453 507 V N 2.457 122.198 119.914 -0.288 0.000 2.332 507 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 507 V C 2.711 178.536 176.094 -0.448 0.000 1.055 507 V CA 2.312 64.391 62.300 -0.369 0.000 1.038 507 V CB -0.820 30.687 31.823 -0.527 0.000 0.651 507 V HN 0.507 nan 8.190 nan 0.000 0.450 508 R N 0.127 120.308 120.500 -0.531 0.000 2.081 508 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 508 R C 2.297 178.465 176.300 -0.220 0.000 1.131 508 R CA 1.685 57.556 56.100 -0.381 0.000 0.960 508 R CB -0.434 29.677 30.300 -0.315 0.000 0.856 508 R HN 0.487 nan 8.270 nan 0.000 0.436 509 A N 0.910 123.609 122.820 -0.202 0.000 1.877 509 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 509 A C 2.213 179.729 177.584 -0.113 0.000 1.186 509 A CA 1.483 53.434 52.037 -0.142 0.000 0.620 509 A CB -0.513 18.405 19.000 -0.137 0.000 0.822 509 A HN 0.349 nan 8.150 nan 0.000 0.443 510 R N -0.738 119.691 120.500 -0.119 0.000 2.091 510 R HA -0.074 4.265 4.340 -0.001 0.000 0.238 510 R C 2.060 178.323 176.300 -0.062 0.000 1.136 510 R CA 1.555 57.606 56.100 -0.082 0.000 0.959 510 R CB -0.418 29.834 30.300 -0.080 0.000 0.856 510 R HN 0.564 nan 8.270 nan 0.000 0.437 511 L N -0.332 120.840 121.223 -0.085 0.000 2.056 511 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 511 L C 2.105 178.951 176.870 -0.040 0.000 1.078 511 L CA 0.633 55.443 54.840 -0.049 0.000 0.749 511 L CB -0.325 41.685 42.059 -0.081 0.000 0.901 511 L HN 0.200 nan 8.230 nan 0.000 0.433 512 L N -0.603 120.582 121.223 -0.064 0.000 2.083 512 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 512 L C 2.631 179.477 176.870 -0.040 0.000 1.083 512 L CA 1.583 56.391 54.840 -0.055 0.000 0.752 512 L CB -0.604 41.410 42.059 -0.075 0.000 0.899 512 L HN 0.114 nan 8.230 nan 0.000 0.433 513 S N -1.167 114.508 115.700 -0.042 0.000 2.399 513 S HA -0.179 4.290 4.470 -0.001 0.000 0.231 513 S C 1.735 176.325 174.600 -0.017 0.000 1.022 513 S CA 0.907 59.088 58.200 -0.032 0.000 0.983 513 S CB -0.164 63.015 63.200 -0.035 0.000 0.803 513 S HN 0.558 nan 8.310 nan 0.000 0.480 514 Q N 0.411 120.205 119.800 -0.010 0.000 2.451 514 Q HA 0.209 4.548 4.340 -0.001 0.000 0.206 514 Q C 1.298 177.303 176.000 0.007 0.000 0.947 514 Q CA 0.234 56.039 55.803 0.004 0.000 0.937 514 Q CB -0.066 28.683 28.738 0.018 0.000 1.025 514 Q HN 0.549 nan 8.270 nan 0.000 0.511 515 G N 0.350 109.150 108.800 0.001 0.000 2.726 515 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.261 515 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.261 515 G C 0.479 175.388 174.900 0.015 0.000 1.352 515 G CA -0.114 44.988 45.100 0.004 0.000 0.906 515 G HN 0.726 nan 8.290 nan 0.000 0.566 516 G N -1.124 107.686 108.800 0.016 0.000 2.547 516 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.271 516 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.271 516 G C 1.111 176.028 174.900 0.030 0.000 1.209 516 G CA 1.304 46.418 45.100 0.023 0.000 0.959 516 G HN 1.542 nan 8.290 nan 0.000 0.563 517 R N 0.642 121.165 120.500 0.038 0.000 2.148 517 R HA 0.212 4.551 4.340 -0.001 0.000 0.223 517 R C 3.045 179.381 176.300 0.060 0.000 1.088 517 R CA 1.583 57.711 56.100 0.046 0.000 0.985 517 R CB -0.451 29.880 30.300 0.052 0.000 0.880 517 R HN 0.685 nan 8.270 nan 0.000 0.451 518 A N 1.829 124.687 122.820 0.063 0.000 1.902 518 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 518 A C 2.420 180.024 177.584 0.033 0.000 1.181 518 A CA 1.615 53.694 52.037 0.071 0.000 0.623 518 A CB -0.467 18.574 19.000 0.068 0.000 0.818 518 A HN 0.359 nan 8.150 nan 0.000 0.443 519 A N -1.072 121.760 122.820 0.021 0.000 1.930 519 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 519 A C 2.261 179.852 177.584 0.012 0.000 1.175 519 A CA 2.114 54.151 52.037 0.001 0.000 0.627 519 A CB -1.162 17.836 19.000 -0.002 0.000 0.815 519 A HN 0.419 nan 8.150 nan 0.000 0.443 520 T N -0.787 113.793 114.554 0.043 0.000 2.746 520 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 520 T C 1.891 176.643 174.700 0.087 0.000 1.039 520 T CA 1.574 63.733 62.100 0.099 0.000 1.142 520 T CB -0.671 68.237 68.868 0.067 0.000 0.866 520 T HN 0.565 nan 8.240 nan 0.000 0.444 521 C N 1.286 120.601 119.300 0.026 0.000 2.432 521 C HA 0.038 4.497 4.460 -0.001 0.000 0.277 521 C C 3.131 178.097 174.990 -0.040 0.000 1.249 521 C CA 0.576 59.570 59.018 -0.039 0.000 1.725 521 C CB -1.505 26.184 27.740 -0.086 0.000 2.028 521 C HN 0.736 nan 8.230 nan 0.000 0.477 522 G N 0.076 108.868 108.800 -0.013 0.000 2.469 522 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.219 522 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.219 522 G C 1.640 176.521 174.900 -0.033 0.000 1.150 522 G CA 1.313 46.425 45.100 0.020 0.000 0.763 522 G HN 0.656 nan 8.290 nan 0.000 0.561 523 K N -0.932 119.402 120.400 -0.110 0.000 2.025 523 K HA -0.051 4.269 4.320 -0.001 0.000 0.207 523 K C 2.214 178.533 176.600 -0.469 0.000 1.049 523 K CA 1.099 57.221 56.287 -0.275 0.000 0.933 523 K CB -0.250 32.060 32.500 -0.316 0.000 0.714 523 K HN 0.430 nan 8.250 nan 0.000 0.438 524 Y N 0.671 120.785 120.300 -0.311 0.000 2.230 524 Y HA 0.010 4.560 4.550 -0.001 0.000 0.294 524 Y C 2.037 177.646 175.900 -0.485 0.000 1.120 524 Y CA 0.795 58.529 58.100 -0.611 0.000 1.129 524 Y CB -0.040 37.769 38.460 -1.086 0.000 1.040 524 Y HN -0.076 nan 8.280 nan 0.000 0.519 525 L N -1.621 119.444 121.223 -0.263 0.000 2.201 525 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 525 L C 0.713 177.273 176.870 -0.516 0.000 1.105 525 L CA 1.425 56.063 54.840 -0.337 0.000 0.775 525 L CB -0.359 41.339 42.059 -0.602 0.000 0.913 525 L HN 0.214 nan 8.230 nan 0.000 0.440 526 F N -1.470 118.406 119.950 -0.122 0.000 2.735 526 F HA 0.163 4.689 4.527 -0.001 0.000 0.308 526 F C 1.821 177.328 175.800 -0.489 0.000 1.112 526 F CA -0.306 57.445 58.000 -0.414 0.000 1.235 526 F CB -0.378 38.379 39.000 -0.405 0.000 1.027 526 F HN 0.038 nan 8.300 nan 0.000 0.528 527 N N 1.741 120.348 118.700 -0.155 0.000 2.137 527 N HA -0.217 4.522 4.740 -0.001 0.000 0.190 527 N C 1.921 177.394 175.510 -0.060 0.000 1.017 527 N CA 2.101 55.082 53.050 -0.115 0.000 0.859 527 N CB -0.221 38.225 38.487 -0.068 0.000 1.002 527 N HN 0.632 nan 8.380 nan 0.000 0.428 528 W N 0.269 121.601 121.300 0.053 0.000 2.465 528 W HA 0.107 4.767 4.660 -0.001 0.000 0.268 528 W C 1.579 178.150 176.519 0.087 0.000 1.242 528 W CA 0.607 57.995 57.345 0.072 0.000 1.248 528 W CB -0.681 28.838 29.460 0.097 0.000 1.118 528 W HN 0.042 nan 8.180 nan 0.000 0.587 529 A N 1.816 124.224 122.820 -0.686 0.000 2.072 529 A HA 0.132 4.452 4.320 -0.001 0.000 0.216 529 A C 1.295 178.740 177.584 -0.232 0.000 1.156 529 A CA 0.826 52.483 52.037 -0.632 0.000 0.701 529 A CB -1.015 17.323 19.000 -1.102 0.000 0.816 529 A HN 0.161 nan 8.150 nan 0.000 0.458 530 V N -0.471 119.327 119.914 -0.192 0.000 2.763 530 V HA 0.265 4.384 4.120 -0.001 0.000 0.306 530 V C 0.216 176.278 176.094 -0.052 0.000 1.059 530 V CA -1.198 61.031 62.300 -0.117 0.000 1.138 530 V CB -0.281 31.477 31.823 -0.107 0.000 0.940 530 V HN 0.507 nan 8.190 nan 0.000 0.489 531 K N 0.000 120.372 120.400 -0.047 0.000 2.780 531 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 531 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 531 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 531 K HN 0.000 nan 8.250 nan 0.000 0.543