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 1deo_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTVYLAGDST MAKNGGGSGT NGWGEYLASY LSATVVNDAV AGRSARSYTR DATA SEQUENCE EGRFENIADV VTAGDYVIVE FGHNDGGSLS TDNGRTDcSG TGAEVcYSVY DATA SEQUENCE DGVNETILTF PAYLENAAKL FTAKGAKVIL SSQTPNNPWE TGTFVNSPTR DATA SEQUENCE FVEYAELAAE VAGVEYVDHW SYVDSIYETL GNATVNSYFP IDHTHTSPAG DATA SEQUENCE AEVVAEAFLK AVVcTGTSLK SVLTTTSFEG TcL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.726 174.700 0.043 0.000 1.109 1 T CA 0.000 62.144 62.100 0.074 0.000 1.349 1 T CB 0.000 68.948 68.868 0.134 0.000 0.612 2 T N 5.602 120.177 114.554 0.035 0.000 2.893 2 T HA 0.800 nan 4.350 nan 0.000 0.291 2 T C -1.910 172.739 174.700 -0.085 0.000 1.028 2 T CA -0.795 61.238 62.100 -0.112 0.000 0.995 2 T CB 2.792 71.507 68.868 -0.255 0.000 1.051 2 T HN 0.048 8.596 8.240 0.079 -0.261 0.470 3 V N 4.261 124.058 119.914 -0.195 0.000 2.378 3 V HA 0.635 nan 4.120 nan 0.000 0.288 3 V C -1.278 174.655 176.094 -0.268 0.000 1.016 3 V CA -1.095 61.155 62.300 -0.083 0.000 0.840 3 V CB 1.191 32.980 31.823 -0.057 0.000 0.994 3 V HN 0.923 8.956 8.190 -0.261 0.000 0.431 4 Y N 6.818 127.108 120.300 -0.016 0.000 2.320 4 Y HA 0.577 nan 4.550 nan 0.000 0.334 4 Y C -1.010 174.843 175.900 -0.077 0.000 1.055 4 Y CA -1.022 57.042 58.100 -0.060 0.000 1.143 4 Y CB 1.664 40.068 38.460 -0.093 0.000 1.193 4 Y HN 0.898 9.195 8.280 0.201 0.104 0.477 5 L N 2.440 123.677 121.223 0.024 0.000 2.322 5 L HA 0.772 nan 4.340 nan 0.000 0.281 5 L C -1.652 175.185 176.870 -0.055 0.000 1.014 5 L CA -1.146 53.634 54.840 -0.101 0.000 0.815 5 L CB 1.807 43.699 42.059 -0.278 0.000 1.247 5 L HN 0.497 8.745 8.230 0.029 0.000 0.421 6 A N 2.245 125.000 122.820 -0.108 0.000 2.335 6 A HA 0.539 nan 4.320 nan 0.000 0.304 6 A C -2.054 175.157 177.584 -0.622 0.000 1.118 6 A CA -1.417 50.488 52.037 -0.219 0.000 0.757 6 A CB 2.486 21.486 19.000 0.000 0.000 1.188 6 A HN 0.712 8.793 8.150 -0.115 0.000 0.460 7 G N 1.490 109.814 108.800 -0.794 0.000 2.428 7 G HA2 0.376 nan 3.960 nan 0.000 0.305 7 G HA3 0.376 nan 3.960 nan 0.000 0.305 7 G C -2.498 172.110 174.900 -0.487 0.000 1.260 7 G CA 0.323 44.783 45.100 -1.067 0.000 0.853 7 G HN -0.177 7.811 8.290 -0.502 0.000 0.480 8 D N -2.185 118.063 120.400 -0.252 0.000 2.607 8 D HA 0.443 nan 4.640 nan 0.000 0.253 8 D C 1.290 177.600 176.300 0.016 0.000 1.171 8 D CA -1.616 52.397 54.000 0.021 0.000 1.084 8 D CB 2.052 42.940 40.800 0.146 0.000 1.203 8 D HN -0.130 8.067 8.370 -0.289 0.000 0.629 9 S N -2.143 113.607 115.700 0.082 0.000 2.469 9 S HA -0.255 nan 4.470 nan 0.000 0.238 9 S C 1.219 175.890 174.600 0.118 0.000 0.998 9 S CA 2.882 61.145 58.200 0.105 0.000 0.957 9 S CB -0.173 63.147 63.200 0.200 0.000 0.764 9 S HN 0.328 8.709 8.310 0.120 0.000 0.514 10 T N -4.803 109.795 114.554 0.073 0.000 3.085 10 T HA 0.064 nan 4.350 nan 0.000 0.263 10 T C 1.023 175.805 174.700 0.137 0.000 1.127 10 T CA 1.944 64.112 62.100 0.112 0.000 1.103 10 T CB 0.574 69.493 68.868 0.086 0.000 0.921 10 T HN 0.002 8.564 8.240 0.044 -0.295 0.510 11 M N 1.095 120.652 119.600 -0.072 0.000 2.470 11 M HA 0.168 nan 4.480 nan 0.000 0.262 11 M C -0.789 175.325 176.300 -0.310 0.000 1.211 11 M CA 0.505 55.550 55.300 -0.424 0.000 1.125 11 M CB 1.732 33.966 32.600 -0.610 0.000 1.480 11 M HN -0.285 7.797 8.290 -0.057 0.174 0.541 12 A N 0.018 122.744 122.820 -0.158 0.000 2.425 12 A HA -0.035 nan 4.320 nan 0.000 0.242 12 A C -1.683 175.854 177.584 -0.078 0.000 1.077 12 A CA -0.020 51.951 52.037 -0.110 0.000 0.781 12 A CB 0.422 19.393 19.000 -0.048 0.000 1.020 12 A HN -0.079 8.008 8.150 -0.104 0.000 0.494 13 K N 1.639 121.988 120.400 -0.085 0.000 2.451 13 K HA -0.309 nan 4.320 nan 0.000 0.280 13 K C 0.001 176.577 176.600 -0.041 0.000 1.020 13 K CA 1.147 57.390 56.287 -0.073 0.000 1.008 13 K CB -0.286 32.166 32.500 -0.080 0.000 0.917 13 K HN 0.412 8.605 8.250 -0.094 0.000 0.478 14 N N 3.608 122.293 118.700 -0.024 0.000 2.925 14 N HA -0.324 nan 4.740 nan 0.000 0.244 14 N C 0.379 175.881 175.510 -0.014 0.000 1.000 14 N CA 1.352 54.393 53.050 -0.015 0.000 0.895 14 N CB -0.529 37.943 38.487 -0.025 0.000 1.119 14 N HN 0.516 9.164 8.380 -0.022 -0.281 0.569 15 G N -0.698 108.106 108.800 0.005 0.000 2.684 15 G HA2 -0.478 nan 3.960 nan 0.000 0.332 15 G HA3 -0.478 nan 3.960 nan 0.000 0.332 15 G C -0.845 174.021 174.900 -0.058 0.000 1.306 15 G CA 1.475 46.590 45.100 0.025 0.000 1.002 15 G HN 0.129 8.360 8.290 0.008 0.064 0.545 16 G N 3.156 111.823 108.800 -0.221 0.000 3.609 16 G HA2 0.151 nan 3.960 nan 0.000 0.280 16 G HA3 0.151 nan 3.960 nan 0.000 0.280 16 G C -0.605 174.096 174.900 -0.330 0.000 1.155 16 G CA -0.696 44.053 45.100 -0.585 0.000 0.876 16 G HN -0.161 8.051 8.290 -0.129 0.000 0.535 17 G N 1.441 110.148 108.800 -0.154 0.000 2.741 17 G HA2 -0.268 nan 3.960 nan 0.000 0.222 17 G HA3 -0.268 nan 3.960 nan 0.000 0.222 17 G C -0.453 174.412 174.900 -0.058 0.000 1.364 17 G CA -0.734 44.314 45.100 -0.087 0.000 0.866 17 G HN -0.235 7.890 8.290 -0.118 0.093 0.555 18 S N -1.094 114.588 115.700 -0.031 0.000 3.559 18 S HA -0.346 nan 4.470 nan 0.000 0.369 18 S C 0.521 175.123 174.600 0.004 0.000 0.987 18 S CA 0.628 58.822 58.200 -0.010 0.000 1.187 18 S CB -1.237 61.960 63.200 -0.005 0.000 0.914 18 S HN 0.489 8.781 8.310 -0.031 0.000 0.480 19 G N -3.707 105.095 108.800 0.004 0.000 2.148 19 G HA2 -0.354 nan 3.960 nan 0.000 0.254 19 G HA3 -0.354 nan 3.960 nan 0.000 0.254 19 G C -1.012 173.902 174.900 0.024 0.000 0.981 19 G CA 0.185 45.294 45.100 0.015 0.000 0.670 19 G HN 0.241 8.529 8.290 -0.003 0.000 0.528 20 T N -2.966 111.600 114.554 0.020 0.000 2.927 20 T HA 0.396 nan 4.350 nan 0.000 0.281 20 T C -1.558 173.171 174.700 0.048 0.000 0.998 20 T CA -1.697 60.425 62.100 0.037 0.000 1.019 20 T CB 2.061 70.967 68.868 0.062 0.000 1.061 20 T HN -0.472 7.611 8.240 0.004 0.159 0.518 21 N N 0.354 119.101 118.700 0.077 0.000 2.610 21 N HA 0.442 nan 4.740 nan 0.000 0.264 21 N C -1.614 173.982 175.510 0.143 0.000 1.348 21 N CA -0.518 52.602 53.050 0.117 0.000 0.819 21 N CB 4.393 43.005 38.487 0.209 0.000 1.521 21 N HN 0.466 8.886 8.380 0.066 0.000 0.497 22 G N -2.452 106.428 108.800 0.134 0.000 2.410 22 G HA2 0.454 nan 3.960 nan 0.000 0.330 22 G HA3 0.454 nan 3.960 nan 0.000 0.330 22 G C 1.061 176.097 174.900 0.227 0.000 1.142 22 G CA -1.450 43.720 45.100 0.115 0.000 0.902 22 G HN -0.262 8.084 8.290 0.092 0.000 0.491 23 W N 1.109 122.481 121.300 0.121 0.000 2.465 23 W HA -0.142 nan 4.660 nan 0.000 0.268 23 W C 0.845 177.442 176.519 0.130 0.000 1.242 23 W CA 0.851 58.294 57.345 0.165 0.000 1.248 23 W CB -0.080 29.438 29.460 0.096 0.000 1.118 23 W HN 0.609 8.986 8.180 0.327 0.000 0.587 24 G N 0.465 108.983 108.800 -0.471 0.000 2.470 24 G HA2 -0.375 nan 3.960 nan 0.000 0.220 24 G HA3 -0.375 nan 3.960 nan 0.000 0.220 24 G C 1.207 175.954 174.900 -0.255 0.000 1.121 24 G CA 1.589 46.338 45.100 -0.584 0.000 0.766 24 G HN -0.355 7.436 8.290 -0.603 0.137 0.553 25 E N 0.565 120.650 120.200 -0.192 0.000 2.482 25 E HA -0.119 nan 4.350 nan 0.000 0.196 25 E C 0.817 177.047 176.600 -0.618 0.000 1.047 25 E CA 0.890 57.057 56.400 -0.388 0.000 0.869 25 E CB -0.257 29.166 29.700 -0.462 0.000 0.836 25 E HN -0.459 7.803 8.360 -0.090 0.044 0.520 26 Y N -4.395 115.924 120.300 0.032 0.000 2.531 26 Y HA 0.171 nan 4.550 nan 0.000 0.249 26 Y C 0.019 176.006 175.900 0.145 0.000 1.168 26 Y CA -0.436 57.714 58.100 0.083 0.000 1.226 26 Y CB 0.659 39.210 38.460 0.151 0.000 1.177 26 Y HN -0.568 7.629 8.280 0.158 0.178 0.527 27 L N -1.125 120.200 121.223 0.170 0.000 2.127 27 L HA -0.186 nan 4.340 nan 0.000 0.203 27 L C 1.475 178.403 176.870 0.096 0.000 1.080 27 L CA 1.676 56.639 54.840 0.206 0.000 0.768 27 L CB 0.412 42.534 42.059 0.105 0.000 0.924 27 L HN -0.784 7.417 8.230 0.051 0.059 0.444 28 A N -0.725 122.077 122.820 -0.030 0.000 1.948 28 A HA -0.360 nan 4.320 nan 0.000 0.220 28 A C 2.379 179.907 177.584 -0.093 0.000 1.177 28 A CA 3.247 55.243 52.037 -0.068 0.000 0.636 28 A CB -1.040 17.896 19.000 -0.107 0.000 0.815 28 A HN 0.461 8.573 8.150 -0.064 0.000 0.449 29 S N -0.956 114.625 115.700 -0.198 0.000 2.419 29 S HA -0.245 nan 4.470 nan 0.000 0.235 29 S C 0.894 175.293 174.600 -0.335 0.000 1.019 29 S CA 3.013 61.005 58.200 -0.347 0.000 0.982 29 S CB -0.352 62.476 63.200 -0.620 0.000 0.789 29 S HN 0.174 8.352 8.310 -0.193 0.016 0.490 30 Y N -3.227 117.125 120.300 0.088 0.000 2.458 30 Y HA 0.080 nan 4.550 nan 0.000 0.256 30 Y C -1.623 174.322 175.900 0.075 0.000 1.159 30 Y CA -0.643 57.528 58.100 0.119 0.000 1.261 30 Y CB 0.836 39.425 38.460 0.216 0.000 1.119 30 Y HN -0.505 7.597 8.280 -0.052 0.147 0.524 31 L N -1.206 120.097 121.223 0.135 0.000 2.354 31 L HA 0.381 nan 4.340 nan 0.000 0.269 31 L C -0.034 176.853 176.870 0.028 0.000 1.005 31 L CA -1.360 53.521 54.840 0.068 0.000 0.819 31 L CB 2.417 44.492 42.059 0.027 0.000 1.311 31 L HN -0.517 7.647 8.230 0.079 0.113 0.423 32 S N 0.197 115.910 115.700 0.022 0.000 2.634 32 S HA 0.013 nan 4.470 nan 0.000 0.221 32 S C -0.724 173.880 174.600 0.007 0.000 0.952 32 S CA 0.361 58.569 58.200 0.014 0.000 0.930 32 S CB 0.124 63.337 63.200 0.022 0.000 0.780 32 S HN 0.801 9.019 8.310 0.024 0.106 0.498 33 A N 1.320 124.138 122.820 -0.003 0.000 2.350 33 A HA 0.368 nan 4.320 nan 0.000 0.318 33 A C -1.117 176.443 177.584 -0.041 0.000 1.132 33 A CA -0.925 51.108 52.037 -0.007 0.000 0.811 33 A CB 2.391 21.399 19.000 0.014 0.000 1.313 33 A HN -0.829 7.218 8.150 -0.007 0.099 0.454 34 T N 2.335 116.854 114.554 -0.058 0.000 2.870 34 T HA 0.047 nan 4.350 nan 0.000 0.300 34 T C -0.784 173.826 174.700 -0.149 0.000 0.989 34 T CA 1.360 63.402 62.100 -0.097 0.000 1.139 34 T CB 0.240 69.046 68.868 -0.104 0.000 0.920 34 T HN -0.054 8.160 8.240 -0.043 0.000 0.537 35 V N 5.705 125.529 119.914 -0.150 0.000 2.398 35 V HA 0.567 nan 4.120 nan 0.000 0.286 35 V C -0.542 175.426 176.094 -0.210 0.000 1.026 35 V CA -0.714 61.476 62.300 -0.184 0.000 0.868 35 V CB 0.913 32.649 31.823 -0.146 0.000 0.982 35 V HN 0.301 8.415 8.190 -0.126 0.000 0.443 36 V N 9.253 129.002 119.914 -0.276 0.000 2.313 36 V HA 0.203 nan 4.120 nan 0.000 0.278 36 V C -1.519 174.501 176.094 -0.123 0.000 1.017 36 V CA -1.148 61.027 62.300 -0.209 0.000 0.823 36 V CB 1.210 32.855 31.823 -0.298 0.000 1.010 36 V HN 0.869 8.855 8.190 -0.340 0.000 0.443 37 N N 7.420 126.052 118.700 -0.114 0.000 2.482 37 N HA 0.055 nan 4.740 nan 0.000 0.242 37 N C -0.143 175.338 175.510 -0.048 0.000 1.100 37 N CA -0.192 52.785 53.050 -0.122 0.000 0.946 37 N CB 0.037 38.424 38.487 -0.167 0.000 1.227 37 N HN 0.553 8.862 8.380 -0.118 0.000 0.508 38 D N 5.587 125.995 120.400 0.013 0.000 2.358 38 D HA 0.078 nan 4.640 nan 0.000 0.224 38 D C -0.838 175.542 176.300 0.133 0.000 1.123 38 D CA 0.061 54.118 54.000 0.095 0.000 0.833 38 D CB 0.087 41.000 40.800 0.188 0.000 0.946 38 D HN -0.277 8.098 8.370 0.009 0.000 0.505 39 A N 0.271 123.091 122.820 0.000 0.000 2.407 39 A HA 0.267 nan 4.320 nan 0.000 0.248 39 A C -0.571 177.046 177.584 0.055 0.000 1.082 39 A CA 0.521 52.544 52.037 -0.024 0.000 0.785 39 A CB 0.801 19.685 19.000 -0.193 0.000 1.020 39 A HN -0.511 7.798 8.150 -0.076 -0.206 0.489 40 V N 0.410 120.400 119.914 0.126 0.000 2.686 40 V HA 0.169 nan 4.120 nan 0.000 0.306 40 V C -0.798 175.362 176.094 0.108 0.000 1.065 40 V CA -0.969 61.398 62.300 0.110 0.000 0.894 40 V CB 3.707 35.614 31.823 0.139 0.000 1.004 40 V HN 0.110 8.397 8.190 0.162 0.000 0.424 41 A N 4.674 127.535 122.820 0.067 0.000 2.540 41 A HA 0.026 nan 4.320 nan 0.000 0.239 41 A C 0.823 178.464 177.584 0.096 0.000 1.061 41 A CA 1.173 53.254 52.037 0.074 0.000 0.758 41 A CB 0.391 19.410 19.000 0.030 0.000 0.991 41 A HN 0.446 8.622 8.150 0.043 0.000 0.502 42 G N 1.113 109.987 108.800 0.123 0.000 2.179 42 G HA2 -0.504 nan 3.960 nan 0.000 0.260 42 G HA3 -0.504 nan 3.960 nan 0.000 0.260 42 G C -0.338 174.635 174.900 0.122 0.000 0.977 42 G CA 0.529 45.699 45.100 0.118 0.000 0.641 42 G HN 0.522 8.896 8.290 0.140 0.000 0.533 43 R N 0.779 121.383 120.500 0.173 0.000 2.500 43 R HA 0.427 nan 4.340 nan 0.000 0.275 43 R C -1.007 175.402 176.300 0.182 0.000 1.051 43 R CA -1.257 54.948 56.100 0.176 0.000 1.088 43 R CB 0.805 31.294 30.300 0.315 0.000 1.063 43 R HN -0.816 7.512 8.270 0.196 0.060 0.511 44 S N 0.562 116.242 115.700 -0.034 0.000 2.759 44 S HA 0.462 nan 4.470 nan 0.000 0.310 44 S C 0.404 174.620 174.600 -0.640 0.000 1.123 44 S CA -2.088 56.024 58.200 -0.146 0.000 0.959 44 S CB 3.697 66.829 63.200 -0.112 0.000 1.172 44 S HN 0.039 8.298 8.310 -0.086 0.000 0.539 45 A N 0.724 123.157 122.820 -0.646 0.000 1.940 45 A HA -0.287 nan 4.320 nan 0.000 0.219 45 A C 1.903 178.986 177.584 -0.835 0.000 1.176 45 A CA 3.430 55.000 52.037 -0.778 0.000 0.631 45 A CB -0.406 18.365 19.000 -0.381 0.000 0.814 45 A HN 0.742 9.229 8.150 -0.263 -0.495 0.446 46 R N -1.335 118.668 120.500 -0.828 0.000 2.061 46 R HA -0.325 nan 4.340 nan 0.000 0.230 46 R C 1.992 177.980 176.300 -0.519 0.000 1.140 46 R CA 3.500 59.001 56.100 -0.998 0.000 0.940 46 R CB 0.002 30.050 30.300 -0.421 0.000 0.839 46 R HN -0.393 7.684 8.270 -0.493 -0.103 0.429 47 S N -0.374 115.131 115.700 -0.325 0.000 2.402 47 S HA -0.274 nan 4.470 nan 0.000 0.229 47 S C 2.095 176.588 174.600 -0.179 0.000 1.021 47 S CA 3.309 61.394 58.200 -0.192 0.000 0.974 47 S CB -0.520 62.609 63.200 -0.119 0.000 0.800 47 S HN -0.329 7.796 8.310 -0.308 0.000 0.484 48 Y N 2.621 122.668 120.300 -0.423 0.000 2.224 48 Y HA -0.367 nan 4.550 nan 0.000 0.289 48 Y C 1.075 176.722 175.900 -0.421 0.000 1.146 48 Y CA 4.500 62.313 58.100 -0.478 0.000 1.182 48 Y CB 0.192 38.161 38.460 -0.818 0.000 0.983 48 Y HN -0.017 8.070 8.280 -0.295 0.015 0.524 49 T N 1.560 116.000 114.554 -0.190 0.000 2.701 49 T HA -0.345 nan 4.350 nan 0.000 0.263 49 T C 2.381 177.065 174.700 -0.027 0.000 1.040 49 T CA 4.479 66.598 62.100 0.030 0.000 1.147 49 T CB -0.602 68.318 68.868 0.086 0.000 0.865 49 T HN -0.439 7.625 8.240 -0.294 0.000 0.426 50 R N 1.892 122.346 120.500 -0.075 0.000 2.105 50 R HA -0.275 nan 4.340 nan 0.000 0.239 50 R C 1.898 178.172 176.300 -0.042 0.000 1.135 50 R CA 2.796 58.881 56.100 -0.025 0.000 0.967 50 R CB -0.030 30.263 30.300 -0.012 0.000 0.861 50 R HN 0.131 8.311 8.270 -0.150 0.000 0.442 51 E N -3.650 116.488 120.200 -0.102 0.000 2.511 51 E HA -0.062 nan 4.350 nan 0.000 0.196 51 E C -0.005 176.511 176.600 -0.140 0.000 1.066 51 E CA -0.042 56.288 56.400 -0.117 0.000 0.871 51 E CB 0.055 29.661 29.700 -0.155 0.000 0.863 51 E HN -0.351 7.906 8.360 -0.142 0.018 0.520 52 G N -1.126 107.601 108.800 -0.121 0.000 2.143 52 G HA2 -0.457 nan 3.960 nan 0.000 0.248 52 G HA3 -0.457 nan 3.960 nan 0.000 0.248 52 G C 0.321 175.130 174.900 -0.151 0.000 0.991 52 G CA 0.658 45.707 45.100 -0.086 0.000 0.689 52 G HN 0.095 8.122 8.290 -0.100 0.202 0.522 53 R N -0.174 120.101 120.500 -0.376 0.000 2.119 53 R HA -0.222 nan 4.340 nan 0.000 0.222 53 R C 1.684 177.847 176.300 -0.229 0.000 1.088 53 R CA 2.927 58.666 56.100 -0.602 0.000 0.984 53 R CB 0.038 29.416 30.300 -1.535 0.000 0.884 53 R HN -0.198 7.772 8.270 -0.445 0.033 0.447 54 F N -1.439 118.540 119.950 0.049 0.000 2.163 54 F HA -0.349 nan 4.527 nan 0.000 0.297 54 F C 1.559 177.488 175.800 0.215 0.000 1.094 54 F CA 3.096 61.294 58.000 0.330 0.000 1.290 54 F CB 0.067 39.217 39.000 0.250 0.000 1.017 54 F HN -0.695 7.573 8.300 -0.054 0.000 0.483 55 E N -0.219 120.136 120.200 0.258 0.000 2.085 55 E HA -0.475 nan 4.350 nan 0.000 0.194 55 E C 2.142 178.811 176.600 0.116 0.000 0.994 55 E CA 3.537 60.022 56.400 0.143 0.000 0.801 55 E CB -0.420 29.322 29.700 0.068 0.000 0.743 55 E HN 0.198 8.683 8.360 0.208 0.000 0.453 56 N N -0.988 117.753 118.700 0.068 0.000 2.084 56 N HA -0.277 nan 4.740 nan 0.000 0.190 56 N C 2.570 178.091 175.510 0.019 0.000 1.030 56 N CA 3.004 56.068 53.050 0.024 0.000 0.849 56 N CB -0.357 38.118 38.487 -0.021 0.000 1.012 56 N HN -0.342 8.063 8.380 0.041 0.000 0.423 57 I N -0.077 120.531 120.570 0.064 0.000 2.226 57 I HA -0.483 nan 4.170 nan 0.000 0.245 57 I C 1.259 177.345 176.117 -0.052 0.000 1.100 57 I CA 3.816 65.049 61.300 -0.111 0.000 1.374 57 I CB -0.291 37.662 38.000 -0.079 0.000 1.057 57 I HN -0.638 7.662 8.210 0.149 0.000 0.413 58 A N -0.375 122.631 122.820 0.310 0.000 1.940 58 A HA -0.482 nan 4.320 nan 0.000 0.219 58 A C 1.713 179.356 177.584 0.097 0.000 1.176 58 A CA 3.541 55.765 52.037 0.313 0.000 0.631 58 A CB -1.064 18.082 19.000 0.243 0.000 0.814 58 A HN 0.115 8.446 8.150 0.423 0.073 0.446 59 D N -3.504 116.926 120.400 0.049 0.000 2.123 59 D HA -0.278 nan 4.640 nan 0.000 0.196 59 D C 2.221 178.516 176.300 -0.008 0.000 0.992 59 D CA 3.638 57.648 54.000 0.018 0.000 0.833 59 D CB -0.006 40.801 40.800 0.013 0.000 0.954 59 D HN -0.131 8.182 8.370 0.064 0.096 0.455 60 V N -7.344 112.535 119.914 -0.059 0.000 3.471 60 V HA 0.085 nan 4.120 nan 0.000 0.258 60 V C 0.698 176.745 176.094 -0.078 0.000 1.192 60 V CA -0.075 62.191 62.300 -0.056 0.000 1.116 60 V CB 0.326 32.131 31.823 -0.029 0.000 0.792 60 V HN -0.959 7.176 8.190 -0.092 0.000 0.459 61 V N 4.125 123.916 119.914 -0.205 0.000 2.740 61 V HA 0.102 nan 4.120 nan 0.000 0.303 61 V C -1.204 174.892 176.094 0.002 0.000 1.054 61 V CA 0.547 62.759 62.300 -0.148 0.000 1.106 61 V CB 1.038 32.700 31.823 -0.267 0.000 0.957 61 V HN -0.070 7.981 8.190 -0.233 0.000 0.486 62 T N 4.022 118.608 114.554 0.054 0.000 2.888 62 T HA 0.444 nan 4.350 nan 0.000 0.288 62 T C -1.169 173.548 174.700 0.029 0.000 1.063 62 T CA -2.431 59.694 62.100 0.043 0.000 1.010 62 T CB 3.067 71.964 68.868 0.048 0.000 1.214 62 T HN 0.409 9.046 8.240 0.102 -0.336 0.533 63 A N 1.296 124.126 122.820 0.016 0.000 2.546 63 A HA -0.116 nan 4.320 nan 0.000 0.243 63 A C 1.020 178.590 177.584 -0.023 0.000 1.063 63 A CA 1.129 53.164 52.037 -0.004 0.000 0.757 63 A CB -0.711 18.289 19.000 0.000 0.000 0.991 63 A HN 0.408 8.570 8.150 0.020 0.000 0.503 64 G N 5.043 113.801 108.800 -0.071 0.000 2.234 64 G HA2 -0.300 nan 3.960 nan 0.000 0.235 64 G HA3 -0.300 nan 3.960 nan 0.000 0.235 64 G C -0.323 174.464 174.900 -0.187 0.000 0.997 64 G CA -0.250 44.778 45.100 -0.120 0.000 0.623 64 G HN 0.246 8.488 8.290 -0.081 0.000 0.514 65 D N 1.303 121.648 120.400 -0.091 0.000 2.358 65 D HA 0.358 nan 4.640 nan 0.000 0.244 65 D C -0.925 175.293 176.300 -0.137 0.000 1.163 65 D CA 0.248 54.242 54.000 -0.010 0.000 0.945 65 D CB 0.988 41.884 40.800 0.160 0.000 1.152 65 D HN -0.473 7.796 8.370 -0.040 0.077 0.451 66 Y N -2.725 117.626 120.300 0.085 0.000 2.487 66 Y HA 0.579 nan 4.550 nan 0.000 0.337 66 Y C -0.757 175.194 175.900 0.084 0.000 1.076 66 Y CA -0.768 57.377 58.100 0.076 0.000 1.115 66 Y CB 3.442 41.942 38.460 0.066 0.000 1.235 66 Y HN 0.358 8.833 8.280 0.325 0.000 0.468 67 V N 1.020 121.056 119.914 0.204 0.000 2.524 67 V HA 0.573 nan 4.120 nan 0.000 0.297 67 V C -1.743 174.444 176.094 0.156 0.000 1.035 67 V CA -0.688 61.665 62.300 0.088 0.000 0.867 67 V CB 2.050 33.729 31.823 -0.240 0.000 1.004 67 V HN 0.502 8.832 8.190 0.233 0.000 0.426 68 I N 7.488 128.137 120.570 0.132 0.000 2.339 68 I HA 0.614 nan 4.170 nan 0.000 0.290 68 I C -1.643 174.543 176.117 0.115 0.000 0.994 68 I CA -0.798 60.589 61.300 0.144 0.000 1.191 68 I CB 1.841 39.880 38.000 0.065 0.000 1.343 68 I HN 0.869 9.135 8.210 0.094 0.000 0.458 69 V N 7.763 127.793 119.914 0.194 0.000 2.409 69 V HA 0.548 nan 4.120 nan 0.000 0.291 69 V C -2.118 174.082 176.094 0.177 0.000 1.020 69 V CA -1.573 60.852 62.300 0.208 0.000 0.848 69 V CB 1.304 33.357 31.823 0.383 0.000 0.990 69 V HN 0.701 9.035 8.190 0.239 0.000 0.430 70 E N 6.964 127.127 120.200 -0.062 0.000 2.343 70 E HA 0.549 nan 4.350 nan 0.000 0.260 70 E C -2.338 174.115 176.600 -0.245 0.000 0.908 70 E CA -0.699 55.732 56.400 0.051 0.000 0.814 70 E CB 3.290 33.118 29.700 0.214 0.000 1.302 70 E HN 0.258 8.391 8.360 -0.379 0.000 0.408 71 F N 2.694 122.843 119.950 0.332 0.000 2.631 71 F HA 0.580 nan 4.527 nan 0.000 0.328 71 F C -1.022 174.993 175.800 0.359 0.000 1.067 71 F CA -1.300 56.890 58.000 0.316 0.000 0.969 71 F CB 3.939 43.107 39.000 0.280 0.000 1.332 71 F HN 0.053 8.676 8.300 0.538 0.000 0.490 72 G N -2.789 106.213 108.800 0.337 0.000 3.768 72 G HA2 -0.153 nan 3.960 nan 0.000 0.214 72 G HA3 -0.153 nan 3.960 nan 0.000 0.214 72 G C 1.257 176.028 174.900 -0.214 0.000 1.058 72 G CA 0.879 45.861 45.100 -0.197 0.000 0.890 72 G HN -0.212 8.405 8.290 0.412 -0.079 0.393 73 H N 3.834 122.937 119.070 0.056 0.000 2.353 73 H HA -0.245 nan 4.556 nan 0.000 0.298 73 H C 0.837 176.186 175.328 0.035 0.000 1.103 73 H CA 3.875 59.969 56.048 0.076 0.000 1.293 73 H CB -0.116 29.716 29.762 0.116 0.000 1.372 73 H HN -0.096 8.332 8.280 0.247 0.000 0.501 74 N N -3.800 114.986 118.700 0.144 0.000 2.214 74 N HA 0.154 nan 4.740 nan 0.000 0.214 74 N C -1.030 174.460 175.510 -0.033 0.000 1.132 74 N CA -0.073 53.025 53.050 0.080 0.000 0.856 74 N CB 0.641 39.199 38.487 0.119 0.000 1.020 74 N HN 0.019 8.491 8.380 0.183 0.017 0.509 75 D N -0.209 120.054 120.400 -0.227 0.000 2.348 75 D HA 0.064 nan 4.640 nan 0.000 0.211 75 D C -0.110 176.115 176.300 -0.126 0.000 0.998 75 D CA 2.136 55.921 54.000 -0.359 0.000 0.873 75 D CB 0.844 41.117 40.800 -0.878 0.000 0.925 75 D HN -0.634 7.368 8.370 -0.320 0.176 0.524 76 G N -2.330 106.494 108.800 0.040 0.000 2.531 76 G HA2 0.090 nan 3.960 nan 0.000 0.253 76 G HA3 0.090 nan 3.960 nan 0.000 0.253 76 G C -0.669 174.312 174.900 0.135 0.000 1.439 76 G CA -0.708 44.543 45.100 0.252 0.000 1.056 76 G HN -0.391 7.884 8.290 -0.026 0.000 0.555 77 G N -2.075 106.797 108.800 0.120 0.000 2.549 77 G HA2 -0.136 nan 3.960 nan 0.000 0.404 77 G HA3 -0.136 nan 3.960 nan 0.000 0.404 77 G C -1.827 173.117 174.900 0.073 0.000 1.292 77 G CA -0.632 44.518 45.100 0.082 0.000 0.935 77 G HN -0.199 8.168 8.290 0.129 0.000 0.512 78 S N 0.272 116.007 115.700 0.058 0.000 2.437 78 S HA 0.204 nan 4.470 nan 0.000 0.305 78 S C 0.826 175.457 174.600 0.051 0.000 1.109 78 S CA -2.350 55.882 58.200 0.053 0.000 1.099 78 S CB 0.471 63.699 63.200 0.046 0.000 1.004 78 S HN 0.066 8.409 8.310 0.055 0.000 0.475 79 L N 6.965 128.220 121.223 0.053 0.000 2.376 79 L HA -0.098 nan 4.340 nan 0.000 0.219 79 L C 1.012 177.916 176.870 0.056 0.000 1.133 79 L CA 0.893 55.764 54.840 0.052 0.000 0.816 79 L CB -0.048 42.044 42.059 0.055 0.000 0.933 79 L HN 0.819 9.083 8.230 0.055 0.000 0.449 80 S N -1.377 114.355 115.700 0.053 0.000 2.383 80 S HA -0.210 nan 4.470 nan 0.000 0.229 80 S C 0.845 175.479 174.600 0.057 0.000 1.030 80 S CA 2.551 60.782 58.200 0.052 0.000 1.002 80 S CB 0.059 63.285 63.200 0.044 0.000 0.829 80 S HN -0.444 7.850 8.310 0.050 0.045 0.467 81 T N -1.532 113.057 114.554 0.057 0.000 3.401 81 T HA 0.200 nan 4.350 nan 0.000 0.341 81 T C -0.988 173.754 174.700 0.070 0.000 1.674 81 T CA -1.924 60.215 62.100 0.064 0.000 1.600 81 T CB 0.471 69.373 68.868 0.056 0.000 0.974 81 T HN -0.753 7.498 8.240 0.053 0.021 0.672 82 D N 5.377 125.828 120.400 0.084 0.000 2.426 82 D HA -0.078 nan 4.640 nan 0.000 0.261 82 D C 0.291 176.634 176.300 0.071 0.000 1.245 82 D CA 0.686 54.726 54.000 0.068 0.000 0.917 82 D CB 0.874 41.738 40.800 0.107 0.000 1.123 82 D HN 0.066 8.492 8.370 0.093 0.000 0.508 83 N N 4.663 123.348 118.700 -0.025 0.000 2.336 83 N HA -0.066 nan 4.740 nan 0.000 0.189 83 N C 0.897 176.218 175.510 -0.315 0.000 1.113 83 N CA -0.752 52.281 53.050 -0.028 0.000 0.858 83 N CB 0.043 38.533 38.487 0.006 0.000 0.970 83 N HN 0.242 8.600 8.380 -0.036 0.000 0.471 84 G N -0.356 107.980 108.800 -0.773 0.000 2.179 84 G HA2 -0.439 nan 3.960 nan 0.000 0.260 84 G HA3 -0.439 nan 3.960 nan 0.000 0.260 84 G C 0.382 174.968 174.900 -0.523 0.000 0.977 84 G CA 1.308 45.602 45.100 -1.343 0.000 0.641 84 G HN 0.392 8.620 8.290 -0.521 -0.250 0.533 85 R N 0.286 120.618 120.500 -0.280 0.000 2.191 85 R HA 0.265 nan 4.340 nan 0.000 0.196 85 R C -0.077 176.167 176.300 -0.093 0.000 0.991 85 R CA 0.376 56.386 56.100 -0.151 0.000 1.075 85 R CB 1.175 31.431 30.300 -0.073 0.000 1.040 85 R HN 0.183 8.592 8.270 -0.252 -0.290 0.526 86 T N 4.008 118.528 114.554 -0.056 0.000 2.866 86 T HA -0.200 nan 4.350 nan 0.000 0.293 86 T C 0.058 174.795 174.700 0.062 0.000 1.005 86 T CA 2.387 64.498 62.100 0.019 0.000 1.162 86 T CB -0.600 68.288 68.868 0.034 0.000 0.968 86 T HN -0.662 7.775 8.240 -0.079 -0.245 0.530 87 D N 6.145 126.633 120.400 0.146 0.000 2.383 87 D HA 0.320 nan 4.640 nan 0.000 0.248 87 D C -0.395 176.023 176.300 0.197 0.000 1.170 87 D CA -0.224 53.922 54.000 0.244 0.000 0.977 87 D CB 1.363 42.401 40.800 0.396 0.000 1.120 87 D HN -0.326 8.136 8.370 0.154 0.000 0.481 88 c N -0.030 118.668 118.600 0.164 0.000 2.644 88 c HA 0.063 nan 4.570 nan 0.000 0.417 88 c C -0.136 174.021 174.090 0.111 0.000 1.304 88 c CA -0.017 56.362 56.329 0.083 0.000 2.035 88 c CB 0.374 42.882 42.510 -0.004 0.000 2.673 88 c HN 0.066 8.412 8.230 0.193 0.000 0.602 89 S N 5.941 121.692 115.700 0.086 0.000 2.572 89 S HA 0.059 nan 4.470 nan 0.000 0.279 89 S C -0.130 174.493 174.600 0.038 0.000 1.341 89 S CA 2.210 60.465 58.200 0.091 0.000 1.043 89 S CB 0.614 63.853 63.200 0.066 0.000 0.887 89 S HN 0.406 8.755 8.310 0.065 0.000 0.516 90 G N 2.619 111.432 108.800 0.021 0.000 2.381 90 G HA2 -0.106 nan 3.960 nan 0.000 0.672 90 G HA3 -0.106 nan 3.960 nan 0.000 0.672 90 G C -1.124 173.634 174.900 -0.237 0.000 1.324 90 G CA -0.480 44.577 45.100 -0.072 0.000 0.975 90 G HN 0.253 8.592 8.290 0.081 0.000 0.593 91 T N -4.305 110.089 114.554 -0.266 0.000 3.043 91 T HA 0.413 nan 4.350 nan 0.000 0.272 91 T C -0.038 174.532 174.700 -0.216 0.000 0.990 91 T CA -0.557 61.315 62.100 -0.381 0.000 0.897 91 T CB 0.708 69.352 68.868 -0.374 0.000 1.111 91 T HN 0.290 8.425 8.240 -0.175 0.000 0.529 92 G N 1.447 110.155 108.800 -0.152 0.000 3.356 92 G HA2 0.244 nan 3.960 nan 0.000 0.178 92 G HA3 0.244 nan 3.960 nan 0.000 0.178 92 G C -2.247 172.582 174.900 -0.118 0.000 1.175 92 G CA -0.616 44.412 45.100 -0.119 0.000 0.840 92 G HN -0.382 8.051 8.290 -0.142 -0.229 0.658 93 A N -0.446 122.314 122.820 -0.099 0.000 2.291 93 A HA 0.169 nan 4.320 nan 0.000 0.220 93 A C -0.294 177.231 177.584 -0.097 0.000 1.262 93 A CA 0.176 52.152 52.037 -0.101 0.000 0.867 93 A CB -0.595 18.358 19.000 -0.079 0.000 0.888 93 A HN 0.036 8.135 8.150 -0.085 0.000 0.487 94 E N -1.324 118.819 120.200 -0.096 0.000 2.392 94 E HA -0.050 nan 4.350 nan 0.000 0.264 94 E C -1.344 175.183 176.600 -0.123 0.000 1.024 94 E CA 0.423 56.772 56.400 -0.084 0.000 0.903 94 E CB 0.897 30.558 29.700 -0.065 0.000 0.963 94 E HN -0.367 7.836 8.360 -0.099 0.098 0.432 95 V N 3.159 122.993 119.914 -0.133 0.000 2.604 95 V HA 0.417 nan 4.120 nan 0.000 0.305 95 V C -0.809 175.109 176.094 -0.294 0.000 1.043 95 V CA -1.202 60.950 62.300 -0.247 0.000 0.888 95 V CB 2.422 34.077 31.823 -0.281 0.000 0.995 95 V HN -0.149 7.987 8.190 -0.090 0.000 0.429 96 c N 4.454 122.837 118.600 -0.362 0.000 2.562 96 c HA 0.515 nan 4.570 nan 0.000 0.332 96 c C -1.840 171.961 174.090 -0.481 0.000 1.201 96 c CA -1.334 54.839 56.329 -0.261 0.000 1.803 96 c CB 3.456 45.917 42.510 -0.082 0.000 2.328 96 c HN 0.845 8.761 8.230 -0.345 0.107 0.500 97 Y N 0.288 120.612 120.300 0.040 0.000 2.425 97 Y HA 0.542 nan 4.550 nan 0.000 0.344 97 Y C -0.862 175.071 175.900 0.056 0.000 0.969 97 Y CA -0.904 57.224 58.100 0.047 0.000 1.052 97 Y CB 2.412 40.893 38.460 0.036 0.000 1.215 97 Y HN -0.031 8.322 8.280 0.122 0.000 0.451 98 S N 1.304 117.125 115.700 0.201 0.000 2.533 98 S HA 0.236 nan 4.470 nan 0.000 0.271 98 S C -2.081 172.622 174.600 0.173 0.000 1.143 98 S CA -0.731 57.566 58.200 0.161 0.000 0.891 98 S CB 2.071 65.347 63.200 0.126 0.000 1.105 98 S HN 0.263 8.694 8.310 0.203 0.000 0.468 99 V N 5.792 125.795 119.914 0.149 0.000 2.427 99 V HA 0.179 nan 4.120 nan 0.000 0.268 99 V C -1.174 175.029 176.094 0.181 0.000 1.046 99 V CA 0.128 62.507 62.300 0.133 0.000 0.970 99 V CB -0.930 30.942 31.823 0.081 0.000 1.001 99 V HN 0.309 8.578 8.190 0.131 0.000 0.476 100 Y N 8.855 129.182 120.300 0.046 0.000 2.401 100 Y HA 0.145 nan 4.550 nan 0.000 0.330 100 Y C -1.208 174.710 175.900 0.030 0.000 1.071 100 Y CA -0.265 57.857 58.100 0.037 0.000 1.049 100 Y CB 4.030 42.514 38.460 0.040 0.000 1.239 100 Y HN 0.817 9.202 8.280 0.175 0.000 0.437 101 D N 8.480 128.410 120.400 -0.784 0.000 2.699 101 D HA -0.302 nan 4.640 nan 0.000 0.239 101 D C 0.148 176.317 176.300 -0.218 0.000 1.136 101 D CA 0.596 54.258 54.000 -0.564 0.000 0.668 101 D CB -0.595 39.798 40.800 -0.680 0.000 1.060 101 D HN 0.566 8.482 8.370 -0.757 0.000 0.429 102 G N -4.434 104.280 108.800 -0.142 0.000 2.179 102 G HA2 -0.412 nan 3.960 nan 0.000 0.257 102 G HA3 -0.412 nan 3.960 nan 0.000 0.257 102 G C -1.243 173.645 174.900 -0.021 0.000 1.010 102 G CA 0.081 45.143 45.100 -0.063 0.000 0.736 102 G HN 0.015 8.209 8.290 -0.159 0.000 0.513 103 V N -0.744 119.172 119.914 0.003 0.000 2.841 103 V HA 0.088 nan 4.120 nan 0.000 0.310 103 V C -1.621 174.522 176.094 0.082 0.000 1.090 103 V CA -1.015 61.312 62.300 0.045 0.000 0.930 103 V CB 3.064 34.925 31.823 0.062 0.000 1.014 103 V HN -0.746 7.300 8.190 -0.009 0.138 0.425 104 N N 4.873 123.624 118.700 0.085 0.000 2.555 104 N HA 0.007 nan 4.740 nan 0.000 0.244 104 N C -0.853 174.754 175.510 0.161 0.000 1.114 104 N CA -0.575 52.546 53.050 0.118 0.000 0.963 104 N CB -0.310 38.229 38.487 0.087 0.000 1.276 104 N HN 0.330 8.750 8.380 0.066 0.000 0.510 105 E N 5.990 126.295 120.200 0.175 0.000 2.338 105 E HA 0.114 nan 4.350 nan 0.000 0.272 105 E C -1.018 175.676 176.600 0.156 0.000 1.029 105 E CA -0.320 56.179 56.400 0.164 0.000 0.872 105 E CB 1.985 31.783 29.700 0.163 0.000 1.015 105 E HN -0.076 8.389 8.360 0.175 0.000 0.417 106 T N 6.346 120.969 114.554 0.115 0.000 2.749 106 T HA 0.267 nan 4.350 nan 0.000 0.295 106 T C -0.394 174.276 174.700 -0.050 0.000 0.936 106 T CA 0.482 62.558 62.100 -0.041 0.000 1.060 106 T CB -0.104 68.774 68.868 0.017 0.000 0.904 106 T HN 0.356 8.672 8.240 0.126 0.000 0.500 107 I N 8.321 128.806 120.570 -0.142 0.000 2.378 107 I HA 0.326 nan 4.170 nan 0.000 0.291 107 I C -1.351 174.684 176.117 -0.138 0.000 0.992 107 I CA -1.128 60.163 61.300 -0.015 0.000 1.154 107 I CB 2.215 40.231 38.000 0.027 0.000 1.315 107 I HN 0.983 9.003 8.210 -0.316 0.000 0.448 108 L N 4.577 125.648 121.223 -0.253 0.000 2.440 108 L HA 0.668 nan 4.340 nan 0.000 0.262 108 L C -0.092 176.604 176.870 -0.290 0.000 1.072 108 L CA -1.612 52.933 54.840 -0.492 0.000 0.798 108 L CB 1.450 42.911 42.059 -0.996 0.000 1.307 108 L HN -0.036 8.110 8.230 -0.140 0.000 0.475 109 T N -4.222 110.193 114.554 -0.231 0.000 2.828 109 T HA 0.199 nan 4.350 nan 0.000 0.290 109 T C 0.874 175.650 174.700 0.127 0.000 1.019 109 T CA -0.506 61.588 62.100 -0.011 0.000 1.031 109 T CB 1.025 69.857 68.868 -0.060 0.000 1.001 109 T HN 0.068 8.136 8.240 -0.286 0.000 0.531 110 F N 2.587 122.655 119.950 0.195 0.000 2.095 110 F HA -0.226 nan 4.527 nan 0.000 0.298 110 F C -1.519 174.405 175.800 0.207 0.000 1.104 110 F CA 5.491 63.684 58.000 0.321 0.000 1.232 110 F CB -1.808 37.511 39.000 0.531 0.000 0.987 110 F HN 0.495 9.092 8.300 0.495 0.000 0.475 111 P HA -0.265 nan 4.420 nan 0.000 0.217 111 P C 0.735 177.974 177.300 -0.101 0.000 1.150 111 P CA 3.115 66.215 63.100 0.001 0.000 0.832 111 P CB -0.861 30.819 31.700 -0.034 0.000 0.787 112 A N -2.055 120.683 122.820 -0.136 0.000 1.877 112 A HA -0.269 nan 4.320 nan 0.000 0.216 112 A C 2.163 179.618 177.584 -0.215 0.000 1.186 112 A CA 3.053 54.966 52.037 -0.206 0.000 0.620 112 A CB -0.760 18.068 19.000 -0.287 0.000 0.822 112 A HN -0.546 7.534 8.150 -0.118 0.000 0.443 113 Y N -1.961 118.251 120.300 -0.147 0.000 2.165 113 Y HA -0.435 nan 4.550 nan 0.000 0.286 113 Y C 2.469 178.205 175.900 -0.273 0.000 1.155 113 Y CA 3.749 61.751 58.100 -0.164 0.000 1.164 113 Y CB -0.041 38.351 38.460 -0.114 0.000 0.978 113 Y HN -0.507 7.659 8.280 -0.190 0.000 0.513 114 L N -2.777 118.361 121.223 -0.141 0.000 2.093 114 L HA -0.450 nan 4.340 nan 0.000 0.208 114 L C 2.259 179.017 176.870 -0.187 0.000 1.085 114 L CA 2.914 57.633 54.840 -0.203 0.000 0.755 114 L CB -0.686 41.261 42.059 -0.187 0.000 0.904 114 L HN -0.412 7.718 8.230 -0.165 0.000 0.435 115 E N -0.002 120.109 120.200 -0.147 0.000 2.072 115 E HA -0.413 nan 4.350 nan 0.000 0.191 115 E C 2.612 179.107 176.600 -0.175 0.000 0.985 115 E CA 3.578 59.902 56.400 -0.127 0.000 0.801 115 E CB -0.322 29.316 29.700 -0.104 0.000 0.750 115 E HN 0.423 8.619 8.360 -0.141 0.079 0.452 116 N N -0.396 118.184 118.700 -0.200 0.000 2.084 116 N HA -0.294 nan 4.740 nan 0.000 0.190 116 N C 2.120 177.416 175.510 -0.356 0.000 1.030 116 N CA 2.961 55.879 53.050 -0.221 0.000 0.849 116 N CB -0.642 37.743 38.487 -0.169 0.000 1.012 116 N HN 0.031 8.301 8.380 -0.183 0.000 0.423 117 A N -0.334 122.172 122.820 -0.524 0.000 1.877 117 A HA -0.225 nan 4.320 nan 0.000 0.216 117 A C 1.807 178.891 177.584 -0.833 0.000 1.186 117 A CA 3.043 54.532 52.037 -0.913 0.000 0.620 117 A CB -0.799 17.327 19.000 -1.456 0.000 0.822 117 A HN -0.346 7.524 8.150 -0.467 0.000 0.443 118 A N -2.108 120.487 122.820 -0.375 0.000 1.940 118 A HA -0.360 nan 4.320 nan 0.000 0.219 118 A C 2.213 179.717 177.584 -0.134 0.000 1.176 118 A CA 3.216 55.186 52.037 -0.112 0.000 0.631 118 A CB -0.879 18.110 19.000 -0.018 0.000 0.814 118 A HN 0.023 7.977 8.150 -0.327 0.000 0.446 119 K N -1.485 118.801 120.400 -0.191 0.000 2.057 119 K HA -0.309 nan 4.320 nan 0.000 0.206 119 K C 2.547 179.049 176.600 -0.164 0.000 1.050 119 K CA 3.262 59.466 56.287 -0.139 0.000 0.935 119 K CB -0.198 32.225 32.500 -0.129 0.000 0.715 119 K HN -0.400 7.706 8.250 -0.223 0.010 0.439 120 L N -1.092 119.945 121.223 -0.310 0.000 2.012 120 L HA -0.397 nan 4.340 nan 0.000 0.210 120 L C 2.451 179.240 176.870 -0.136 0.000 1.073 120 L CA 2.982 57.649 54.840 -0.288 0.000 0.748 120 L CB -0.135 41.631 42.059 -0.488 0.000 0.891 120 L HN -0.476 7.505 8.230 -0.414 0.000 0.431 121 F N -3.344 116.587 119.950 -0.031 0.000 2.128 121 F HA -0.394 nan 4.527 nan 0.000 0.295 121 F C 2.327 178.118 175.800 -0.014 0.000 1.100 121 F CA 2.984 60.973 58.000 -0.017 0.000 1.260 121 F CB -0.290 38.710 39.000 -0.001 0.000 1.009 121 F HN -0.461 7.465 8.300 -0.625 0.000 0.476 122 T N 1.581 116.228 114.554 0.155 0.000 2.788 122 T HA -0.357 nan 4.350 nan 0.000 0.268 122 T C 2.236 176.965 174.700 0.048 0.000 1.044 122 T CA 4.620 66.771 62.100 0.085 0.000 1.139 122 T CB -0.754 68.145 68.868 0.051 0.000 0.867 122 T HN 0.238 8.547 8.240 0.115 0.000 0.454 123 A N 1.347 124.183 122.820 0.028 0.000 2.019 123 A HA -0.122 nan 4.320 nan 0.000 0.219 123 A C 0.975 178.574 177.584 0.024 0.000 1.164 123 A CA 2.670 54.715 52.037 0.014 0.000 0.644 123 A CB -0.700 18.297 19.000 -0.006 0.000 0.805 123 A HN -0.151 7.994 8.150 0.015 0.014 0.449 124 K N -3.900 116.527 120.400 0.046 0.000 2.426 124 K HA -0.022 nan 4.320 nan 0.000 0.193 124 K C -0.114 176.507 176.600 0.035 0.000 1.028 124 K CA -0.464 55.850 56.287 0.045 0.000 1.047 124 K CB 0.219 32.760 32.500 0.068 0.000 0.821 124 K HN -0.584 7.571 8.250 0.067 0.135 0.513 125 G N -2.924 105.896 108.800 0.033 0.000 2.144 125 G HA2 -0.353 nan 3.960 nan 0.000 0.218 125 G HA3 -0.353 nan 3.960 nan 0.000 0.218 125 G C -0.727 174.171 174.900 -0.004 0.000 0.988 125 G CA -0.195 44.912 45.100 0.012 0.000 0.659 125 G HN -0.437 7.681 8.290 0.042 0.197 0.522 126 A N 0.322 123.156 122.820 0.023 0.000 2.304 126 A HA 0.386 nan 4.320 nan 0.000 0.271 126 A C -0.761 176.812 177.584 -0.019 0.000 1.091 126 A CA -0.797 51.234 52.037 -0.008 0.000 0.812 126 A CB 0.888 19.908 19.000 0.033 0.000 1.056 126 A HN -0.495 7.692 8.150 0.062 0.000 0.489 127 K N 1.628 121.964 120.400 -0.108 0.000 2.253 127 K HA 0.241 nan 4.320 nan 0.000 0.277 127 K C -1.410 175.245 176.600 0.090 0.000 1.053 127 K CA -0.953 55.300 56.287 -0.056 0.000 0.892 127 K CB 1.117 33.481 32.500 -0.227 0.000 1.102 127 K HN 0.498 8.620 8.250 -0.212 0.000 0.469 128 V N 4.983 124.984 119.914 0.144 0.000 2.481 128 V HA 0.638 nan 4.120 nan 0.000 0.286 128 V C -1.175 175.049 176.094 0.217 0.000 1.042 128 V CA -0.865 61.557 62.300 0.202 0.000 0.928 128 V CB 1.534 33.498 31.823 0.234 0.000 0.986 128 V HN 0.583 8.846 8.190 0.122 0.000 0.462 129 I N 4.965 125.683 120.570 0.246 0.000 2.439 129 I HA 0.521 nan 4.170 nan 0.000 0.283 129 I C -1.362 174.923 176.117 0.279 0.000 1.023 129 I CA -0.920 60.532 61.300 0.255 0.000 1.100 129 I CB 2.030 40.196 38.000 0.277 0.000 1.238 129 I HN 0.591 8.951 8.210 0.249 0.000 0.445 130 L N 7.153 128.557 121.223 0.301 0.000 2.292 130 L HA 0.585 nan 4.340 nan 0.000 0.284 130 L C -1.493 175.620 176.870 0.405 0.000 1.065 130 L CA -0.843 54.209 54.840 0.353 0.000 0.806 130 L CB 0.809 43.079 42.059 0.351 0.000 1.175 130 L HN 0.717 9.123 8.230 0.294 0.000 0.431 131 S N 2.332 118.272 115.700 0.400 0.000 2.500 131 S HA 0.527 nan 4.470 nan 0.000 0.301 131 S C -1.479 173.394 174.600 0.456 0.000 1.092 131 S CA -2.231 56.191 58.200 0.370 0.000 1.030 131 S CB 2.231 65.702 63.200 0.451 0.000 1.031 131 S HN 0.655 9.197 8.310 0.387 0.000 0.483 132 S N 6.057 122.027 115.700 0.450 0.000 2.585 132 S HA 0.093 nan 4.470 nan 0.000 0.273 132 S C -0.417 174.439 174.600 0.427 0.000 1.339 132 S CA 0.126 58.618 58.200 0.486 0.000 1.028 132 S CB 1.061 64.552 63.200 0.486 0.000 0.906 132 S HN -0.045 8.433 8.310 0.280 0.000 0.528 133 Q N 1.079 121.107 119.800 0.380 0.000 2.474 133 Q HA -0.046 nan 4.340 nan 0.000 0.256 133 Q C -0.057 176.133 176.000 0.317 0.000 1.048 133 Q CA 0.408 56.403 55.803 0.320 0.000 0.922 133 Q CB 0.622 29.451 28.738 0.152 0.000 1.288 133 Q HN 0.093 8.577 8.270 0.356 0.000 0.484 134 T N -3.895 110.794 114.554 0.225 0.000 2.882 134 T HA 0.272 nan 4.350 nan 0.000 0.287 134 T C -1.304 173.447 174.700 0.085 0.000 1.014 134 T CA -2.498 59.611 62.100 0.014 0.000 1.049 134 T CB -0.145 68.727 68.868 0.006 0.000 1.001 134 T HN 0.182 8.628 8.240 0.343 0.000 0.525 135 P HA 0.086 nan 4.420 nan 0.000 0.281 135 P C -0.918 176.404 177.300 0.036 0.000 1.249 135 P CA -0.781 62.047 63.100 -0.454 0.000 0.810 135 P CB 1.017 31.992 31.700 -1.208 0.000 1.008 136 N N 0.090 118.812 118.700 0.036 0.000 2.444 136 N HA -0.157 nan 4.740 nan 0.000 0.255 136 N C 0.418 175.747 175.510 -0.302 0.000 1.255 136 N CA -0.204 52.794 53.050 -0.088 0.000 0.933 136 N CB 0.528 38.811 38.487 -0.340 0.000 1.143 136 N HN 0.185 8.596 8.380 0.051 0.000 0.453 137 N N 0.785 119.015 118.700 -0.784 0.000 2.256 137 N HA -0.127 nan 4.740 nan 0.000 0.277 137 N C 0.261 175.547 175.510 -0.373 0.000 1.362 137 N CA -0.564 51.932 53.050 -0.924 0.000 0.861 137 N CB 0.942 38.670 38.487 -1.264 0.000 1.136 137 N HN 0.029 7.707 8.380 -0.996 0.105 0.492 138 P HA 0.044 nan 4.420 nan 0.000 0.249 138 P C -0.396 176.680 177.300 -0.374 0.000 1.229 138 P CA 0.949 63.837 63.100 -0.354 0.000 0.788 138 P CB 0.173 31.603 31.700 -0.451 0.000 1.072 139 W N -2.063 119.169 121.300 -0.114 0.000 2.991 139 W HA 0.245 nan 4.660 nan 0.000 0.391 139 W C 0.966 177.436 176.519 -0.083 0.000 1.054 139 W CA -0.845 56.474 57.345 -0.043 0.000 1.856 139 W CB 0.397 29.851 29.460 -0.009 0.000 1.132 139 W HN 0.088 8.527 8.180 0.077 -0.213 0.601 140 E N 1.525 121.753 120.200 0.048 0.000 2.171 140 E HA -0.372 nan 4.350 nan 0.000 0.197 140 E C 0.797 177.427 176.600 0.050 0.000 0.997 140 E CA 2.964 59.376 56.400 0.019 0.000 0.810 140 E CB -0.100 29.588 29.700 -0.021 0.000 0.738 140 E HN -0.431 7.831 8.360 -0.049 0.069 0.467 141 T N -8.405 106.178 114.554 0.047 0.000 3.144 141 T HA 0.228 nan 4.350 nan 0.000 0.249 141 T C 1.114 175.869 174.700 0.091 0.000 1.089 141 T CA -0.396 61.733 62.100 0.048 0.000 0.989 141 T CB -0.153 68.722 68.868 0.011 0.000 0.992 141 T HN -0.076 8.154 8.240 0.023 0.023 0.540 142 G N 1.280 110.182 108.800 0.171 0.000 2.241 142 G HA2 -0.293 nan 3.960 nan 0.000 0.244 142 G HA3 -0.293 nan 3.960 nan 0.000 0.244 142 G C -1.142 173.972 174.900 0.356 0.000 0.998 142 G CA 0.508 45.738 45.100 0.216 0.000 0.621 142 G HN 0.197 8.426 8.290 0.202 0.182 0.519 143 T N -2.882 111.833 114.554 0.268 0.000 2.907 143 T HA 0.271 nan 4.350 nan 0.000 0.292 143 T C -1.661 172.942 174.700 -0.160 0.000 1.043 143 T CA -2.419 59.790 62.100 0.181 0.000 1.003 143 T CB 2.929 71.838 68.868 0.069 0.000 1.084 143 T HN -0.877 7.369 8.240 0.161 0.091 0.483 144 F N 3.184 122.687 119.950 -0.745 0.000 2.467 144 F HA 0.081 nan 4.527 nan 0.000 0.362 144 F C -1.040 174.459 175.800 -0.502 0.000 1.090 144 F CA -0.251 57.097 58.000 -1.087 0.000 1.202 144 F CB 0.907 39.111 39.000 -1.326 0.000 1.113 144 F HN -0.010 8.112 8.300 -0.295 0.000 0.541 145 V N 9.863 129.100 119.914 -1.129 0.000 2.407 145 V HA 0.118 nan 4.120 nan 0.000 0.291 145 V C -1.492 174.058 176.094 -0.907 0.000 1.018 145 V CA -1.145 60.708 62.300 -0.745 0.000 0.842 145 V CB 1.412 32.987 31.823 -0.414 0.000 0.996 145 V HN 0.189 7.585 8.190 -1.324 0.000 0.426 146 N N 7.382 125.726 118.700 -0.594 0.000 2.462 146 N HA 0.049 nan 4.740 nan 0.000 0.242 146 N C -1.229 174.244 175.510 -0.062 0.000 1.010 146 N CA 0.100 52.989 53.050 -0.268 0.000 0.939 146 N CB 0.345 38.827 38.487 -0.008 0.000 1.127 146 N HN 0.336 8.464 8.380 -0.420 0.000 0.509 147 S N 5.544 121.291 115.700 0.078 0.000 2.312 147 S HA 0.277 nan 4.470 nan 0.000 0.173 147 S C -2.470 172.128 174.600 -0.003 0.000 1.488 147 S CA -3.496 54.713 58.200 0.016 0.000 1.239 147 S CB 0.972 64.139 63.200 -0.055 0.000 1.215 147 S HN 0.200 8.633 8.310 0.204 0.000 0.438 148 P HA 0.126 nan 4.420 nan 0.000 0.271 148 P C -1.147 175.682 177.300 -0.785 0.000 1.218 148 P CA -0.157 62.219 63.100 -1.207 0.000 0.780 148 P CB 0.743 31.762 31.700 -1.134 0.000 0.901 149 T N -1.545 112.495 114.554 -0.857 0.000 2.824 149 T HA 0.107 nan 4.350 nan 0.000 0.277 149 T C 1.599 175.892 174.700 -0.678 0.000 0.975 149 T CA -1.392 60.373 62.100 -0.557 0.000 0.966 149 T CB 1.829 70.489 68.868 -0.347 0.000 1.054 149 T HN -0.077 7.423 8.240 -1.233 0.000 0.533 150 R N -0.921 119.067 120.500 -0.853 0.000 2.148 150 R HA -0.188 nan 4.340 nan 0.000 0.227 150 R C 1.766 177.228 176.300 -1.397 0.000 1.103 150 R CA 2.408 57.820 56.100 -1.146 0.000 0.983 150 R CB -0.402 29.093 30.300 -1.342 0.000 0.874 150 R HN 0.583 8.365 8.270 -0.813 0.000 0.451 151 F N -3.073 116.398 119.950 -0.799 0.000 2.451 151 F HA -0.167 nan 4.527 nan 0.000 0.299 151 F C 1.683 177.294 175.800 -0.315 0.000 1.101 151 F CA 2.753 60.316 58.000 -0.728 0.000 1.436 151 F CB -0.461 38.050 39.000 -0.816 0.000 1.074 151 F HN -0.755 6.797 8.300 -1.189 0.034 0.553 152 V N -0.050 119.720 119.914 -0.240 0.000 2.270 152 V HA -0.441 nan 4.120 nan 0.000 0.245 152 V C 1.663 177.743 176.094 -0.023 0.000 1.043 152 V CA 4.906 67.149 62.300 -0.095 0.000 1.014 152 V CB -0.662 30.932 31.823 -0.382 0.000 0.645 152 V HN -0.410 7.475 8.190 -0.440 0.040 0.447 153 E N -0.341 119.766 120.200 -0.156 0.000 2.106 153 E HA -0.308 nan 4.350 nan 0.000 0.192 153 E C 2.033 178.697 176.600 0.106 0.000 0.984 153 E CA 3.270 59.629 56.400 -0.067 0.000 0.806 153 E CB -0.246 29.392 29.700 -0.103 0.000 0.750 153 E HN -0.375 7.799 8.360 -0.310 0.000 0.458 154 Y N -1.309 118.982 120.300 -0.015 0.000 2.207 154 Y HA -0.313 nan 4.550 nan 0.000 0.287 154 Y C 2.316 178.379 175.900 0.272 0.000 1.156 154 Y CA 0.685 58.873 58.100 0.146 0.000 1.182 154 Y CB -1.169 37.451 38.460 0.268 0.000 0.979 154 Y HN -0.191 8.059 8.280 -0.050 0.000 0.521 155 A N -1.779 121.345 122.820 0.506 0.000 1.930 155 A HA -0.330 nan 4.320 nan 0.000 0.217 155 A C 1.962 179.570 177.584 0.040 0.000 1.175 155 A CA 3.150 55.454 52.037 0.445 0.000 0.627 155 A CB -0.969 18.392 19.000 0.601 0.000 0.815 155 A HN -0.211 8.206 8.150 0.446 0.000 0.443 156 E N -0.435 119.554 120.200 -0.352 0.000 2.072 156 E HA -0.281 nan 4.350 nan 0.000 0.191 156 E C 2.098 178.516 176.600 -0.303 0.000 0.985 156 E CA 2.773 58.649 56.400 -0.874 0.000 0.801 156 E CB 0.079 29.243 29.700 -0.894 0.000 0.750 156 E HN -0.783 7.392 8.360 -0.168 0.084 0.452 157 L N -0.754 120.405 121.223 -0.107 0.000 2.017 157 L HA -0.295 nan 4.340 nan 0.000 0.208 157 L C 1.673 178.532 176.870 -0.018 0.000 1.073 157 L CA 3.130 57.947 54.840 -0.038 0.000 0.745 157 L CB -0.418 41.648 42.059 0.011 0.000 0.894 157 L HN 0.079 8.277 8.230 -0.053 0.000 0.432 158 A N -1.608 121.229 122.820 0.028 0.000 1.908 158 A HA -0.416 nan 4.320 nan 0.000 0.218 158 A C 1.763 179.363 177.584 0.028 0.000 1.181 158 A CA 3.169 55.224 52.037 0.030 0.000 0.627 158 A CB -0.986 18.053 19.000 0.066 0.000 0.818 158 A HN 0.200 8.396 8.150 0.076 0.000 0.445 159 A N -2.128 120.720 122.820 0.047 0.000 1.933 159 A HA -0.335 nan 4.320 nan 0.000 0.218 159 A C 1.999 179.610 177.584 0.046 0.000 1.175 159 A CA 3.034 55.120 52.037 0.082 0.000 0.628 159 A CB -0.888 18.208 19.000 0.160 0.000 0.814 159 A HN -0.178 7.991 8.150 0.031 0.000 0.444 160 E N -1.462 118.743 120.200 0.008 0.000 2.051 160 E HA -0.269 nan 4.350 nan 0.000 0.192 160 E C 2.251 178.852 176.600 0.001 0.000 0.991 160 E CA 2.899 59.301 56.400 0.003 0.000 0.799 160 E CB 0.145 29.833 29.700 -0.020 0.000 0.748 160 E HN -0.573 7.681 8.360 -0.022 0.093 0.449 161 V N -0.588 119.321 119.914 -0.009 0.000 2.427 161 V HA -0.231 nan 4.120 nan 0.000 0.248 161 V C 1.485 177.571 176.094 -0.014 0.000 1.051 161 V CA 2.643 64.933 62.300 -0.017 0.000 1.048 161 V CB -0.099 31.706 31.823 -0.031 0.000 0.666 161 V HN -0.219 7.964 8.190 -0.012 0.000 0.456 162 A N -3.647 119.170 122.820 -0.005 0.000 2.169 162 A HA 0.100 nan 4.320 nan 0.000 0.212 162 A C 0.426 178.017 177.584 0.012 0.000 1.153 162 A CA 0.520 52.554 52.037 -0.005 0.000 0.756 162 A CB 0.642 19.639 19.000 -0.005 0.000 0.813 162 A HN 0.050 8.201 8.150 0.002 0.000 0.471 163 G N -2.696 106.118 108.800 0.024 0.000 2.182 163 G HA2 -0.282 nan 3.960 nan 0.000 0.248 163 G HA3 -0.282 nan 3.960 nan 0.000 0.248 163 G C -0.323 174.608 174.900 0.053 0.000 1.042 163 G CA 0.253 45.373 45.100 0.033 0.000 0.775 163 G HN -0.488 7.664 8.290 0.022 0.151 0.501 164 V N -6.231 113.727 119.914 0.074 0.000 3.229 164 V HA 0.771 nan 4.120 nan 0.000 0.310 164 V C -1.236 174.937 176.094 0.132 0.000 1.206 164 V CA -2.681 59.680 62.300 0.102 0.000 1.051 164 V CB 2.782 34.675 31.823 0.117 0.000 1.183 164 V HN -0.474 7.759 8.190 0.071 0.000 0.466 165 E N 0.012 120.304 120.200 0.153 0.000 2.349 165 E HA 0.221 nan 4.350 nan 0.000 0.265 165 E C -1.607 175.142 176.600 0.248 0.000 1.064 165 E CA -0.368 56.135 56.400 0.171 0.000 0.886 165 E CB 2.054 31.838 29.700 0.139 0.000 1.036 165 E HN -0.215 8.236 8.360 0.151 0.000 0.413 166 Y N 0.381 120.736 120.300 0.092 0.000 2.425 166 Y HA 0.591 nan 4.550 nan 0.000 0.344 166 Y C -1.683 174.264 175.900 0.077 0.000 0.969 166 Y CA -1.152 57.014 58.100 0.111 0.000 1.052 166 Y CB 2.225 40.752 38.460 0.111 0.000 1.215 166 Y HN -0.055 8.376 8.280 0.251 0.000 0.451 167 V N 8.549 128.107 119.914 -0.593 0.000 2.483 167 V HA 0.166 nan 4.120 nan 0.000 0.297 167 V C -1.368 174.234 176.094 -0.820 0.000 1.027 167 V CA -1.013 60.924 62.300 -0.605 0.000 0.855 167 V CB 2.731 34.287 31.823 -0.445 0.000 0.995 167 V HN 0.343 8.284 8.190 -0.415 0.000 0.424 168 D N 7.490 127.525 120.400 -0.608 0.000 2.619 168 D HA 0.061 nan 4.640 nan 0.000 0.224 168 D C 0.180 176.573 176.300 0.154 0.000 1.133 168 D CA -1.227 52.659 54.000 -0.190 0.000 1.017 168 D CB -0.769 40.100 40.800 0.115 0.000 1.077 168 D HN 0.397 8.506 8.370 -0.435 0.000 0.503 169 H N 5.647 124.725 119.070 0.013 0.000 2.387 169 H HA -0.327 nan 4.556 nan 0.000 0.299 169 H C 1.344 176.732 175.328 0.100 0.000 1.099 169 H CA 2.828 58.903 56.048 0.044 0.000 1.315 169 H CB 0.627 30.436 29.762 0.079 0.000 1.380 169 H HN -0.239 8.093 8.280 0.156 0.042 0.513 170 W N -0.641 120.695 121.300 0.060 0.000 2.315 170 W HA -0.429 nan 4.660 nan 0.000 0.323 170 W C 1.425 177.929 176.519 -0.025 0.000 1.233 170 W CA 4.014 61.344 57.345 -0.025 0.000 1.267 170 W CB -0.127 29.348 29.460 0.024 0.000 1.160 170 W HN 0.086 8.519 8.180 0.436 0.008 0.474 171 S N -1.203 114.701 115.700 0.340 0.000 2.382 171 S HA -0.352 nan 4.470 nan 0.000 0.228 171 S C 2.428 176.953 174.600 -0.124 0.000 1.027 171 S CA 4.128 62.414 58.200 0.143 0.000 0.991 171 S CB -0.302 62.983 63.200 0.141 0.000 0.823 171 S HN -0.615 8.247 8.310 0.465 -0.273 0.469 172 Y N 1.075 121.341 120.300 -0.057 0.000 2.263 172 Y HA -0.329 nan 4.550 nan 0.000 0.292 172 Y C 2.410 178.191 175.900 -0.199 0.000 1.130 172 Y CA 4.423 62.460 58.100 -0.105 0.000 1.179 172 Y CB -0.116 38.285 38.460 -0.098 0.000 0.998 172 Y HN -0.631 7.805 8.280 0.284 0.015 0.532 173 V N 0.286 120.079 119.914 -0.201 0.000 2.323 173 V HA -0.515 nan 4.120 nan 0.000 0.244 173 V C 1.892 177.621 176.094 -0.609 0.000 1.041 173 V CA 4.362 66.351 62.300 -0.519 0.000 1.025 173 V CB -1.012 30.365 31.823 -0.742 0.000 0.656 173 V HN 0.033 8.131 8.190 -0.153 0.000 0.451 174 D N -1.164 118.941 120.400 -0.492 0.000 2.178 174 D HA -0.288 nan 4.640 nan 0.000 0.201 174 D C 2.466 178.754 176.300 -0.021 0.000 0.980 174 D CA 3.450 57.323 54.000 -0.211 0.000 0.842 174 D CB -0.374 40.274 40.800 -0.254 0.000 0.948 174 D HN 0.021 8.062 8.370 -0.548 0.000 0.472 175 S N -0.145 115.482 115.700 -0.121 0.000 2.356 175 S HA -0.261 nan 4.470 nan 0.000 0.223 175 S C 2.124 176.672 174.600 -0.087 0.000 1.032 175 S CA 3.197 61.321 58.200 -0.126 0.000 1.005 175 S CB -0.014 63.068 63.200 -0.197 0.000 0.867 175 S HN -0.242 7.944 8.310 -0.181 0.016 0.449 176 I N 2.233 122.765 120.570 -0.062 0.000 2.439 176 I HA -0.349 nan 4.170 nan 0.000 0.251 176 I C 1.199 177.433 176.117 0.195 0.000 1.139 176 I CA 2.025 63.344 61.300 0.032 0.000 1.438 176 I CB -0.058 37.957 38.000 0.025 0.000 1.085 176 I HN -0.756 7.384 8.210 -0.118 0.000 0.427 177 Y N -1.672 118.691 120.300 0.106 0.000 2.224 177 Y HA -0.404 nan 4.550 nan 0.000 0.289 177 Y C 2.987 179.058 175.900 0.286 0.000 1.146 177 Y CA 0.743 59.003 58.100 0.266 0.000 1.182 177 Y CB -1.085 37.597 38.460 0.371 0.000 0.983 177 Y HN 0.115 8.447 8.280 0.086 0.000 0.524 178 E N -0.270 119.937 120.200 0.011 0.000 2.077 178 E HA -0.281 nan 4.350 nan 0.000 0.193 178 E C 1.644 178.220 176.600 -0.039 0.000 0.989 178 E CA 3.115 59.193 56.400 -0.536 0.000 0.800 178 E CB 0.082 29.076 29.700 -1.176 0.000 0.746 178 E HN -0.246 8.098 8.360 -0.028 0.000 0.452 179 T N -4.216 110.331 114.554 -0.012 0.000 2.985 179 T HA -0.073 nan 4.350 nan 0.000 0.266 179 T C 1.422 176.145 174.700 0.038 0.000 1.076 179 T CA 2.011 64.119 62.100 0.013 0.000 1.135 179 T CB -0.171 68.696 68.868 -0.001 0.000 0.890 179 T HN -0.504 7.642 8.240 -0.021 0.082 0.480 180 L N -0.492 120.781 121.223 0.083 0.000 2.201 180 L HA -0.147 nan 4.340 nan 0.000 0.212 180 L C 0.296 177.070 176.870 -0.159 0.000 1.105 180 L CA 1.265 56.111 54.840 0.009 0.000 0.775 180 L CB 0.305 42.412 42.059 0.080 0.000 0.913 180 L HN -0.293 7.937 8.230 0.159 0.096 0.440 181 G N -4.755 103.909 108.800 -0.227 0.000 2.707 181 G HA2 -0.381 nan 3.960 nan 0.000 0.686 181 G HA3 -0.381 nan 3.960 nan 0.000 0.686 181 G C -0.407 173.627 174.900 -1.442 0.000 1.315 181 G CA -0.632 44.040 45.100 -0.713 0.000 0.832 181 G HN -0.803 7.492 8.290 0.042 0.020 0.573 182 N N 0.116 117.741 118.700 -1.791 0.000 2.025 182 N HA -0.362 nan 4.740 nan 0.000 0.194 182 N C 1.868 176.985 175.510 -0.655 0.000 1.044 182 N CA 2.889 55.130 53.050 -1.348 0.000 0.851 182 N CB -0.256 37.793 38.487 -0.730 0.000 1.036 182 N HN 0.323 7.792 8.380 -1.519 0.000 0.422 183 A N -2.868 119.672 122.820 -0.466 0.000 1.883 183 A HA -0.189 nan 4.320 nan 0.000 0.217 183 A C 2.511 179.889 177.584 -0.343 0.000 1.186 183 A CA 3.157 55.010 52.037 -0.308 0.000 0.624 183 A CB -1.111 17.753 19.000 -0.227 0.000 0.822 183 A HN 0.275 8.144 8.150 -0.468 0.000 0.444 184 T N 0.945 115.251 114.554 -0.414 0.000 2.674 184 T HA -0.293 nan 4.350 nan 0.000 0.265 184 T C 2.123 176.340 174.700 -0.804 0.000 1.039 184 T CA 4.184 65.978 62.100 -0.510 0.000 1.150 184 T CB -0.323 68.294 68.868 -0.418 0.000 0.864 184 T HN -0.080 7.911 8.240 -0.415 0.000 0.427 185 V N 1.068 120.578 119.914 -0.672 0.000 2.407 185 V HA -0.399 nan 4.120 nan 0.000 0.248 185 V C 2.355 178.317 176.094 -0.220 0.000 1.055 185 V CA 4.062 66.028 62.300 -0.557 0.000 1.049 185 V CB -0.880 30.774 31.823 -0.282 0.000 0.662 185 V HN -0.228 7.591 8.190 -0.617 0.000 0.455 186 N N -0.689 117.904 118.700 -0.179 0.000 2.289 186 N HA -0.217 nan 4.740 nan 0.000 0.184 186 N C 2.381 177.904 175.510 0.021 0.000 1.016 186 N CA 3.120 56.172 53.050 0.004 0.000 0.872 186 N CB -0.283 38.179 38.487 -0.041 0.000 0.973 186 N HN 0.133 8.332 8.380 -0.302 0.000 0.433 187 S N 0.641 116.256 115.700 -0.143 0.000 2.481 187 S HA -0.199 nan 4.470 nan 0.000 0.231 187 S C 0.971 175.590 174.600 0.031 0.000 0.996 187 S CA 2.235 60.384 58.200 -0.085 0.000 0.942 187 S CB -0.285 62.824 63.200 -0.151 0.000 0.768 187 S HN -0.645 7.365 8.310 -0.286 0.129 0.520 188 Y N -1.868 118.389 120.300 -0.072 0.000 2.561 188 Y HA -0.149 nan 4.550 nan 0.000 0.291 188 Y C -0.378 175.232 175.900 -0.484 0.000 1.141 188 Y CA 0.195 58.128 58.100 -0.278 0.000 1.303 188 Y CB 0.782 38.995 38.460 -0.412 0.000 1.015 188 Y HN -0.657 7.355 8.280 -0.165 0.169 0.547 189 F N -0.783 119.242 119.950 0.125 0.000 2.366 189 F HA 0.397 nan 4.527 nan 0.000 0.357 189 F C -1.460 174.387 175.800 0.077 0.000 1.107 189 F CA -2.835 55.226 58.000 0.102 0.000 1.208 189 F CB -0.144 38.908 39.000 0.087 0.000 1.464 189 F HN -0.539 7.762 8.300 0.288 0.172 0.501 190 P HA -0.122 nan 4.420 nan 0.000 0.219 190 P C -0.453 176.915 177.300 0.114 0.000 1.150 190 P CA 1.775 64.943 63.100 0.114 0.000 0.814 190 P CB 0.438 32.182 31.700 0.074 0.000 0.787 191 I N -7.244 113.413 120.570 0.144 0.000 4.526 191 I HA 0.211 nan 4.170 nan 0.000 0.330 191 I C -0.994 175.197 176.117 0.124 0.000 1.323 191 I CA -0.245 61.124 61.300 0.115 0.000 1.218 191 I CB 1.424 39.480 38.000 0.094 0.000 1.233 191 I HN 0.008 8.329 8.210 0.185 0.000 0.430 192 D N -1.032 119.477 120.400 0.183 0.000 2.779 192 D HA 0.022 nan 4.640 nan 0.000 0.331 192 D C -1.106 175.323 176.300 0.215 0.000 1.331 192 D CA -0.543 53.531 54.000 0.122 0.000 0.866 192 D CB 0.809 41.681 40.800 0.121 0.000 1.409 192 D HN -0.629 7.890 8.370 0.249 0.000 0.486 193 H N -6.021 113.087 119.070 0.063 0.000 2.533 193 H HA 0.240 nan 4.556 nan 0.000 0.271 193 H C -0.095 175.191 175.328 -0.071 0.000 1.000 193 H CA -0.160 55.826 56.048 -0.103 0.000 1.149 193 H CB 0.064 29.734 29.762 -0.153 0.000 1.375 193 H HN 0.172 8.334 8.280 -0.196 0.000 0.582 194 T N 1.704 116.468 114.554 0.350 0.000 3.085 194 T HA 0.134 nan 4.350 nan 0.000 0.241 194 T C -0.118 174.606 174.700 0.040 0.000 0.988 194 T CA 2.059 64.222 62.100 0.105 0.000 1.117 194 T CB 1.313 70.018 68.868 -0.272 0.000 0.978 194 T HN -0.112 8.518 8.240 0.299 -0.210 0.454 195 H N 3.196 122.443 119.070 0.295 0.000 2.742 195 H HA 0.068 nan 4.556 nan 0.000 0.302 195 H C -0.512 174.812 175.328 -0.006 0.000 1.069 195 H CA 0.031 56.155 56.048 0.126 0.000 1.446 195 H CB 0.571 30.382 29.762 0.081 0.000 1.462 195 H HN 0.131 8.814 8.280 -0.011 -0.409 0.499 196 T N 1.866 116.395 114.554 -0.041 0.000 2.909 196 T HA 0.214 nan 4.350 nan 0.000 0.289 196 T C 0.158 174.784 174.700 -0.122 0.000 1.005 196 T CA -1.635 60.297 62.100 -0.280 0.000 1.084 196 T CB 1.141 69.848 68.868 -0.269 0.000 0.975 196 T HN 0.226 8.495 8.240 0.048 0.000 0.509 197 S N 2.549 118.156 115.700 -0.154 0.000 2.617 197 S HA 0.358 nan 4.470 nan 0.000 0.259 197 S C -0.068 174.467 174.600 -0.108 0.000 1.301 197 S CA -1.074 57.085 58.200 -0.067 0.000 0.984 197 S CB -1.035 62.149 63.200 -0.026 0.000 0.954 197 S HN 0.141 8.308 8.310 -0.237 0.000 0.572 198 P HA -0.144 nan 4.420 nan 0.000 0.216 198 P C 0.592 177.699 177.300 -0.321 0.000 1.150 198 P CA 3.290 66.335 63.100 -0.091 0.000 0.837 198 P CB -0.249 31.481 31.700 0.051 0.000 0.786 199 A N -3.372 119.309 122.820 -0.232 0.000 1.898 199 A HA -0.126 nan 4.320 nan 0.000 0.216 199 A C 2.242 179.451 177.584 -0.624 0.000 1.181 199 A CA 2.827 54.686 52.037 -0.297 0.000 0.620 199 A CB -0.813 18.143 19.000 -0.073 0.000 0.819 199 A HN -0.289 7.771 8.150 -0.127 0.015 0.442 200 G N -2.300 106.038 108.800 -0.769 0.000 2.408 200 G HA2 -0.370 nan 3.960 nan 0.000 0.217 200 G HA3 -0.370 nan 3.960 nan 0.000 0.217 200 G C 0.758 175.351 174.900 -0.511 0.000 1.150 200 G CA 1.456 45.944 45.100 -1.020 0.000 0.776 200 G HN -0.449 7.552 8.290 -0.481 0.000 0.542 201 A N 1.725 124.307 122.820 -0.398 0.000 1.933 201 A HA -0.269 nan 4.320 nan 0.000 0.218 201 A C 1.724 179.086 177.584 -0.370 0.000 1.175 201 A CA 2.996 54.882 52.037 -0.251 0.000 0.628 201 A CB -0.667 18.241 19.000 -0.154 0.000 0.814 201 A HN 0.130 8.028 8.150 -0.402 0.011 0.444 202 E N -1.238 118.544 120.200 -0.697 0.000 2.051 202 E HA -0.282 nan 4.350 nan 0.000 0.192 202 E C 2.224 178.717 176.600 -0.178 0.000 0.991 202 E CA 2.730 58.851 56.400 -0.464 0.000 0.799 202 E CB -0.219 29.233 29.700 -0.412 0.000 0.748 202 E HN -0.459 7.427 8.360 -0.789 0.000 0.449 203 V N 0.249 120.020 119.914 -0.238 0.000 2.332 203 V HA -0.388 nan 4.120 nan 0.000 0.248 203 V C 2.160 178.180 176.094 -0.123 0.000 1.055 203 V CA 4.515 66.730 62.300 -0.141 0.000 1.038 203 V CB -0.675 31.050 31.823 -0.164 0.000 0.651 203 V HN -0.278 7.689 8.190 -0.372 0.000 0.450 204 V N -0.929 118.901 119.914 -0.139 0.000 2.343 204 V HA -0.423 nan 4.120 nan 0.000 0.247 204 V C 1.781 177.795 176.094 -0.133 0.000 1.051 204 V CA 4.392 66.603 62.300 -0.150 0.000 1.036 204 V CB -1.431 30.316 31.823 -0.126 0.000 0.654 204 V HN 0.137 8.224 8.190 -0.173 0.000 0.451 205 A N -0.836 121.972 122.820 -0.020 0.000 1.898 205 A HA -0.335 nan 4.320 nan 0.000 0.216 205 A C 1.985 179.475 177.584 -0.156 0.000 1.181 205 A CA 3.579 55.648 52.037 0.053 0.000 0.620 205 A CB -0.783 18.450 19.000 0.389 0.000 0.819 205 A HN 0.200 8.368 8.150 0.030 0.000 0.442 206 E N -1.228 118.849 120.200 -0.205 0.000 2.110 206 E HA -0.407 nan 4.350 nan 0.000 0.193 206 E C 2.399 178.693 176.600 -0.509 0.000 0.988 206 E CA 2.875 58.973 56.400 -0.503 0.000 0.804 206 E CB -0.145 29.434 29.700 -0.203 0.000 0.745 206 E HN 0.001 8.304 8.360 -0.095 0.000 0.458 207 A N -0.826 121.838 122.820 -0.260 0.000 1.969 207 A HA -0.199 nan 4.320 nan 0.000 0.218 207 A C 1.795 179.210 177.584 -0.281 0.000 1.169 207 A CA 2.873 54.806 52.037 -0.173 0.000 0.635 207 A CB -0.794 18.160 19.000 -0.076 0.000 0.810 207 A HN -0.053 7.894 8.150 -0.190 0.089 0.445 208 F N -0.185 119.404 119.950 -0.602 0.000 2.146 208 F HA -0.321 nan 4.527 nan 0.000 0.298 208 F C 1.151 176.552 175.800 -0.666 0.000 1.096 208 F CA 3.465 60.917 58.000 -0.913 0.000 1.275 208 F CB 0.448 38.607 39.000 -1.403 0.000 1.008 208 F HN -0.646 7.363 8.300 -0.300 0.111 0.480 209 L N -1.739 119.137 121.223 -0.578 0.000 2.093 209 L HA -0.505 nan 4.340 nan 0.000 0.208 209 L C 1.814 178.295 176.870 -0.648 0.000 1.085 209 L CA 2.933 57.374 54.840 -0.665 0.000 0.755 209 L CB -0.648 40.850 42.059 -0.934 0.000 0.904 209 L HN -0.196 7.657 8.230 -0.504 0.074 0.435 210 K N -0.352 119.666 120.400 -0.637 0.000 2.057 210 K HA -0.358 nan 4.320 nan 0.000 0.207 210 K C 1.846 178.082 176.600 -0.606 0.000 1.049 210 K CA 2.718 58.780 56.287 -0.375 0.000 0.931 210 K CB -0.614 31.786 32.500 -0.166 0.000 0.714 210 K HN 0.052 7.806 8.250 -0.686 0.083 0.440 211 A N -1.423 120.765 122.820 -1.054 0.000 1.902 211 A HA -0.218 nan 4.320 nan 0.000 0.217 211 A C 2.252 179.329 177.584 -0.845 0.000 1.181 211 A CA 3.145 54.283 52.037 -1.497 0.000 0.623 211 A CB -0.820 17.344 19.000 -1.393 0.000 0.818 211 A HN -0.421 7.185 8.150 -0.908 0.000 0.443 212 V N -0.745 118.707 119.914 -0.770 0.000 2.295 212 V HA -0.448 nan 4.120 nan 0.000 0.246 212 V C 2.081 177.986 176.094 -0.316 0.000 1.049 212 V CA 4.666 66.644 62.300 -0.536 0.000 1.024 212 V CB -0.587 30.918 31.823 -0.530 0.000 0.648 212 V HN -0.269 7.306 8.190 -0.895 0.078 0.447 213 V N -0.637 119.118 119.914 -0.265 0.000 2.343 213 V HA -0.452 nan 4.120 nan 0.000 0.247 213 V C 1.819 177.845 176.094 -0.113 0.000 1.051 213 V CA 4.088 66.309 62.300 -0.133 0.000 1.036 213 V CB -0.878 30.912 31.823 -0.055 0.000 0.654 213 V HN -0.221 7.774 8.190 -0.325 0.000 0.451 214 c N -2.306 116.202 118.600 -0.154 0.000 2.440 214 c HA -0.189 nan 4.570 nan 0.000 0.278 214 c C 1.969 176.026 174.090 -0.056 0.000 1.295 214 c CA 2.526 58.814 56.329 -0.069 0.000 1.738 214 c CB -1.170 41.339 42.510 -0.001 0.000 1.987 214 c HN -0.020 8.060 8.230 -0.251 0.000 0.492 215 T N -5.565 108.916 114.554 -0.122 0.000 3.081 215 T HA 0.066 nan 4.350 nan 0.000 0.250 215 T C 1.226 175.892 174.700 -0.056 0.000 1.100 215 T CA 0.223 62.279 62.100 -0.074 0.000 1.038 215 T CB 0.881 69.688 68.868 -0.102 0.000 0.962 215 T HN -0.137 7.972 8.240 -0.218 0.000 0.516 216 G N 2.355 111.112 108.800 -0.072 0.000 2.198 216 G HA2 -0.375 nan 3.960 nan 0.000 0.257 216 G HA3 -0.375 nan 3.960 nan 0.000 0.257 216 G C -0.144 174.735 174.900 -0.034 0.000 1.042 216 G CA -0.017 45.058 45.100 -0.041 0.000 0.791 216 G HN -0.395 7.835 8.290 -0.100 0.000 0.502 217 T N 2.238 116.748 114.554 -0.073 0.000 2.932 217 T HA 0.021 nan 4.350 nan 0.000 0.312 217 T C 1.538 176.239 174.700 0.001 0.000 1.071 217 T CA 0.230 62.303 62.100 -0.045 0.000 1.128 217 T CB 0.608 69.403 68.868 -0.120 0.000 0.984 217 T HN -0.573 7.592 8.240 -0.125 0.000 0.549 218 S N 5.629 121.376 115.700 0.078 0.000 2.420 218 S HA -0.401 nan 4.470 nan 0.000 0.237 218 S C 2.012 176.703 174.600 0.151 0.000 1.023 218 S CA 3.225 61.520 58.200 0.157 0.000 0.991 218 S CB -0.198 63.157 63.200 0.259 0.000 0.792 218 S HN 0.501 9.345 8.310 0.093 -0.478 0.488 219 L N 1.481 122.711 121.223 0.011 0.000 2.349 219 L HA -0.247 nan 4.340 nan 0.000 0.220 219 L C 1.387 178.164 176.870 -0.156 0.000 1.130 219 L CA 1.646 56.316 54.840 -0.283 0.000 0.791 219 L CB -0.627 41.272 42.059 -0.267 0.000 0.918 219 L HN -0.250 7.968 8.230 0.036 0.034 0.444 220 K N -0.345 120.014 120.400 -0.068 0.000 2.173 220 K HA -0.455 nan 4.320 nan 0.000 0.207 220 K C 2.515 179.110 176.600 -0.008 0.000 1.046 220 K CA 3.204 59.468 56.287 -0.038 0.000 0.929 220 K CB -0.389 32.099 32.500 -0.020 0.000 0.720 220 K HN 0.023 8.077 8.250 -0.052 0.165 0.453 221 S N -0.421 115.290 115.700 0.018 0.000 2.419 221 S HA -0.234 nan 4.470 nan 0.000 0.233 221 S C 1.105 175.726 174.600 0.036 0.000 1.016 221 S CA 2.602 60.832 58.200 0.049 0.000 0.974 221 S CB 0.312 63.579 63.200 0.111 0.000 0.786 221 S HN -0.360 7.939 8.310 0.033 0.031 0.492 222 V N -6.597 113.312 119.914 -0.008 0.000 3.483 222 V HA 0.334 nan 4.120 nan 0.000 0.301 222 V C -1.450 174.648 176.094 0.006 0.000 1.389 222 V CA -2.070 60.227 62.300 -0.004 0.000 1.101 222 V CB 0.056 31.859 31.823 -0.033 0.000 0.971 222 V HN -0.459 7.555 8.190 -0.060 0.140 0.434 223 L N 1.972 123.204 121.223 0.015 0.000 2.380 223 L HA 0.065 nan 4.340 nan 0.000 0.273 223 L C 0.950 177.868 176.870 0.080 0.000 1.138 223 L CA 1.184 56.063 54.840 0.065 0.000 0.832 223 L CB 1.015 43.112 42.059 0.063 0.000 1.124 223 L HN -0.600 7.466 8.230 0.000 0.164 0.454 224 T N 1.574 116.201 114.554 0.123 0.000 3.067 224 T HA 0.038 nan 4.350 nan 0.000 0.257 224 T C 0.141 174.889 174.700 0.081 0.000 1.105 224 T CA 0.542 62.700 62.100 0.098 0.000 1.104 224 T CB 0.456 69.390 68.868 0.111 0.000 0.925 224 T HN 0.581 8.827 8.240 0.180 0.102 0.498 225 T N 1.020 115.632 114.554 0.097 0.000 2.885 225 T HA 0.162 nan 4.350 nan 0.000 0.322 225 T C -1.669 172.994 174.700 -0.062 0.000 1.387 225 T CA -0.037 62.053 62.100 -0.017 0.000 1.041 225 T CB 1.239 70.061 68.868 -0.076 0.000 1.287 225 T HN -0.356 7.947 8.240 0.163 0.035 0.491 226 T N 0.701 115.158 114.554 -0.162 0.000 3.145 226 T HA 0.209 nan 4.350 nan 0.000 0.281 226 T C -0.120 174.376 174.700 -0.340 0.000 1.003 226 T CA -0.370 61.660 62.100 -0.116 0.000 0.901 226 T CB 0.063 68.918 68.868 -0.022 0.000 1.112 226 T HN -0.041 8.104 8.240 -0.159 0.000 0.535 227 S N 3.161 118.475 115.700 -0.643 0.000 2.681 227 S HA 0.121 nan 4.470 nan 0.000 0.313 227 S C -1.197 172.853 174.600 -0.917 0.000 1.137 227 S CA 0.429 58.293 58.200 -0.560 0.000 1.045 227 S CB -0.979 62.003 63.200 -0.364 0.000 1.208 227 S HN -0.539 7.319 8.310 -0.648 0.064 0.523 228 F N 5.079 124.979 119.950 -0.082 0.000 2.578 228 F HA 0.285 nan 4.527 nan 0.000 0.311 228 F C -1.200 174.570 175.800 -0.049 0.000 1.094 228 F CA -1.275 56.670 58.000 -0.091 0.000 0.923 228 F CB 3.399 42.316 39.000 -0.140 0.000 1.230 228 F HN -0.600 7.599 8.300 -0.168 0.000 0.450 229 E N 2.549 122.834 120.200 0.142 0.000 2.416 229 E HA 0.015 nan 4.350 nan 0.000 0.254 229 E C 0.314 176.969 176.600 0.092 0.000 1.241 229 E CA -0.161 56.291 56.400 0.087 0.000 0.969 229 E CB 0.513 30.255 29.700 0.070 0.000 0.999 229 E HN 0.552 9.009 8.360 0.162 0.000 0.481 230 G N -1.711 107.126 108.800 0.062 0.000 2.631 230 G HA2 -0.277 nan 3.960 nan 0.000 0.504 230 G HA3 -0.277 nan 3.960 nan 0.000 0.504 230 G C -1.956 172.977 174.900 0.055 0.000 1.306 230 G CA -0.554 44.578 45.100 0.054 0.000 0.897 230 G HN 0.075 8.394 8.290 0.048 0.000 0.520 231 T N -1.937 112.644 114.554 0.045 0.000 2.887 231 T HA 0.237 nan 4.350 nan 0.000 0.292 231 T C -0.477 174.272 174.700 0.082 0.000 1.087 231 T CA -1.544 60.583 62.100 0.045 0.000 1.009 231 T CB 1.975 70.848 68.868 0.008 0.000 1.203 231 T HN 0.137 8.391 8.240 0.024 0.000 0.518 232 c N 3.702 122.358 118.600 0.094 0.000 2.632 232 c HA 0.215 nan 4.570 nan 0.000 0.415 232 c C -0.460 173.650 174.090 0.033 0.000 1.332 232 c CA -0.560 55.862 56.329 0.155 0.000 1.874 232 c CB -1.632 40.950 42.510 0.119 0.000 2.596 232 c HN 0.309 8.579 8.230 0.066 0.000 0.590 233 L N 0.000 121.198 121.223 -0.042 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.690 54.840 -0.249 0.000 0.813 233 L CB 0.000 42.006 42.059 -0.089 0.000 0.961 233 L HN 0.000 8.358 8.230 0.213 0.000 0.502